smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(COC(=O)c2nonc2N)c(C)c1 268386 UDJYUJNMPJBGBX-UHFFFAOYSA-N 247.254 1.626 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2)oc1NN 34633394 HYCHPVRUQFZEKN-UHFFFAOYSA-N 247.254 1.804 0 40 BDAB CC[C@H]1SCC(=O)N1c1nncs1 1609214 RVMWUKUHHXIHIO-ZCFIWIBFSA-N 215.303 1.354 0 40 BDAB CC(=O)OC[C@H]1CO[C@](C)(c2ccccc2)O1 1628433 WQVXJESXYNGBLY-STQMWFEESA-N 236.267 1.838 0 40 BDAB C[C@@H]1NC(N)=NC(=O)[C@H]1c1ccc(Cl)cc1 1750649 FRJAMEQRUNEJDP-IMTBSYHQSA-N 237.690 1.257 0 40 BDAB Nn1c(-c2ccccc2)c[n+]2ccccc12 1870603 HNPMGIBVARXBPA-UHFFFAOYSA-N 210.260 1.608 0 40 BDAB Cc1cccc(C(=O)N(C)Cc2cc(C)on2)n1 25138653 WALHALHOHLPRHV-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB O=C(N[C@@H]1CCc2cc(F)ccc21)c1cc[nH]n1 55658173 VCVMLWUFKUHEDJ-LLVKDONJSA-N 245.257 1.966 0 40 BDAB COc1ccc(F)cc1C(=O)Nc1nc[nH]n1 26258959 BFAAZSHLDPQJKU-UHFFFAOYSA-N 236.206 1.205 0 40 BDAB c1cnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)cn1 108323917 RLOVSULUEVQHBV-HBNTYKKESA-N 219.288 1.846 0 40 BDAB Cc1cc(N2CCOCC2)cc(C)c1N 106886686 BKYHSCLAVOQZHZ-UHFFFAOYSA-N 206.289 1.722 0 40 BDAB c1cncc(N2CCO[C@H]3CCNCC[C@H]32)c1 107255416 TYDTXZWSQPKHJR-OLZOCXBDSA-N 233.315 1.039 0 40 BDAB CC1=CC(=O)N(CCC(F)(F)F)C1=O 58003704 NCCCPWSGEJKVTP-UHFFFAOYSA-N 207.151 1.254 0 40 BDAB in-vitro CC(C)Oc1nccnc1N[C@H](C)CO 97379696 YJJLLUMDLRIVOH-MRVPVSSYSA-N 211.265 1.057 0 40 BDAB CCCOc1ccc([C@H]2NC(=O)NC2=O)cc1 2289120 IRYDNJYUCGMTCE-SNVBAGLBSA-N 234.255 1.356 0 40 BDAB NCc1nn(-c2ccccc2)c2c1CCC2 36379534 AITOIMRCVCWDAG-UHFFFAOYSA-N 213.284 1.820 0 40 BDAB in-vitro O=C(O)C(=O)c1ccc2c(c1)CCCC2 36893467 QHRBNGZIHJDJIS-UHFFFAOYSA-N 204.225 1.833 0 40 BDAB in-vitro C[C@H]1C[C@@H]1C(=O)Nc1ccccc1C(=O)N(C)C 46277156 XWMJOGBSWDIWKU-ONGXEEELSA-N 246.310 1.983 0 40 BDAB COC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CN2 100920924 NGOQSYCFYKWLPP-QTKMDUPCSA-N 209.289 1.328 0 40 BDAB CC[C@@H]1CCCCN1CC(=O)NCCOC 48419008 WWGPUDDDBQMVKE-LLVKDONJSA-N 228.336 1.014 0 40 BDAB COC(=O)c1n[nH]c2c1CCc1ccccc1-2 20863077 OVBVOEKOHJLXEH-UHFFFAOYSA-N 228.251 1.962 0 40 BDAB C[C@H]1C[C@H](C)CN(c2ncccc2C(N)=O)C1 12900379 JRSDHPHUXZXISQ-UWVGGRQHSA-N 233.315 1.663 0 40 BDAB COCc1ccc(NC(=O)/C(C)=C/C(=O)O)cc1 13115539 XOUUHBUTSPLKIH-VQHVLOKHSA-N 249.266 1.802 0 40 BDAB N[C@H]1CCN(c2ccccc2C(F)(F)F)C1=O 49647279 LHMSGEZKVCWWNW-QMMMGPOBSA-N 244.216 1.769 0 40 BDAB in-vitro COC(=O)CCNc1ccc2c(c1)OCCO2 4245212 NTWSWYWOMUEQOL-UHFFFAOYSA-N 237.255 1.433 0 40 BDAB O=C(OCC(=O)c1ccc[nH]1)c1ccccn1 6063230 PIFMAYJOYGXTCX-UHFFFAOYSA-N 230.223 1.449 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NC(C)(C)C)cc1 6985118 APUBIHFLLAWDGX-UHFFFAOYSA-N 248.326 1.640 0 40 BDAB O=C(CCc1cccs1)NC1=NCCS1 7717463 MCXHVSRNAMHOKS-UHFFFAOYSA-N 240.353 1.900 0 40 BDAB CN1C(=O)CC[C@@H](C(N)=O)[C@@H]1c1cccs1 68576458 MRWRNCSDCNBXPQ-GMSGAONNSA-N 238.312 1.143 0 40 BDAB in-vitro Cc1c(C(=O)O)sc2n[nH]c(=S)n12 68593535 RVHKKUGGPFYLAX-UHFFFAOYSA-N 215.259 1.460 0 40 BDAB in-vitro Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1 70015636 UEDRSVLHMHNXEJ-UHFFFAOYSA-N 249.358 1.743 0 40 BDAB CC(C)c1noc(NCCCn2ccnc2)n1 91424713 VAUZDFZQTTVFQK-UHFFFAOYSA-N 235.291 1.892 0 40 BDAB Oc1ncnc2cn(Cc3ccccc3)nc12 72233378 RZFRQDOMVIXQRW-UHFFFAOYSA-N 226.239 1.580 0 40 BDAB C[C@@H]1[C@@H](N)CCCN1C(=O)OC(C)(C)C 84237409 ZGIHBYXILBKXGA-BDAKNGLRSA-N 214.309 1.733 0 40 BDAB in-vitro O=C(NCC1CCCC1)NC[C@@H]1CCC[C@@H]1O 72304771 MWDZYYSQWXOADK-RYUDHWBXSA-N 240.347 1.637 0 40 BDAB CCNC(=O)N(C)[C@@H](C)C1CCN(C)CC1 95996646 NLCZEVAHIVQFJY-JTQLQIEISA-N 227.352 1.378 0 40 BDAB COC1CN(C(=O)Nc2ccccc2F)C1 75612993 SPKYJDVJIHLRHD-UHFFFAOYSA-N 224.235 1.688 0 40 BDAB CCCn1nccc1[C@@H]1CCCN1CCN 22763048 XSOVKQSLBWUFIJ-NSHDSACASA-N 222.336 1.389 0 40 BDAB CNCCN1CCC(CN2CCCC2)CC1 62031670 VQGHQBHNSXYXSK-UHFFFAOYSA-N 225.380 1.014 0 40 BDAB COC(=O)Cc1cc(Br)c(C)cn1 306669922 BTIVJXXYQMHOLV-UHFFFAOYSA-N 244.088 1.868 0 40 BDAB CCOCc1ccn(CC(F)(F)F)n1 408715451 PRXFEHUARYFBRT-UHFFFAOYSA-N 208.183 1.982 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)OCC[C@H]2CO 503841353 DTNHNIWJOSUBCF-VIFPVBQESA-N 243.303 1.005 0 40 BDAB O=C(O)Nc1ccc(Br)cn1 62720612 KDXFYIPBNUUBPT-UHFFFAOYSA-N 217.022 1.934 0 40 BDAB COCCNC(=O)[C@@H](C)Sc1ccccc1 31866511 AUIFUEHMEUUANT-SNVBAGLBSA-N 239.340 1.930 0 40 BDAB O=C(c1ccc2cnncc2c1)N1CCCC1 408976202 DXUAUODFNIRGKF-UHFFFAOYSA-N 227.267 1.866 0 40 BDAB Cc1ccoc1C(=O)N1CC[C@H]2CNC[C@H]21 36236638 LWBIPBDCMYOYHF-VHSXEESVSA-N 220.272 1.022 0 40 BDAB Cc1cc2c(cc1/C=C/C(=O)O)n(C)c(=O)n2C 30769284 JYDFBAVURMHRSC-SNAWJCMRSA-N 246.266 1.283 0 40 BDAB CCn1cc(CNC(=O)c2cccs2)cn1 27918706 ATJFTNXCEWCMMH-UHFFFAOYSA-N 235.312 1.895 0 40 BDAB CN1C[C@@H](C(=O)O)[C@H](c2ccc3c(c2)OCO3)C1 217666856 ZHKJYJFYYDKPRX-VHSXEESVSA-N 249.266 1.145 0 40 BDAB CCN(CC)C1([C@H](CN)CO)CCCC1 72210387 FPVFGPRDIKKQIW-LLVKDONJSA-N 214.353 1.208 0 40 BDAB COCC(=O)N1CCC[C@@H](c2ncncc2C)C1 72357143 MGRZIJVBWFHPNC-LLVKDONJSA-N 249.314 1.137 0 40 BDAB Cc1ncc(-c2nnc(-c3ccccn3)o2)cn1 216613016 UZPTZBXPJTXEEQ-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CNc1cc(CC2CCN(C)CC2)ncn1 72345673 AQYARLQIWOUSOE-UHFFFAOYSA-N 220.320 1.403 0 40 BDAB COC[C@@H](C)NC(=O)Nc1cc(C)on1 21835708 HWRBDQGVDLFNRX-ZCFIWIBFSA-N 213.237 1.139 0 40 BDAB COc1ccc(C(=O)OC2CCNCC2)cc1 42768859 LJOOGMQXSUCRJF-UHFFFAOYSA-N 235.283 1.604 0 40 BDAB CC(C)c1cc([C@H]2CNC(=O)C2)ccc1N 199778393 VUNRFQSDDKZSTH-SNVBAGLBSA-N 218.300 1.996 0 40 BDAB COC(=O)CNC(=O)C[C@H](C)CC(C)C 67899865 QNBWKMBQETXKDW-SECBINFHSA-N 215.293 1.348 0 40 BDAB COC(=O)c1snnc1C(F)(F)F 199822624 SCDMLGSYQVBFNV-UHFFFAOYSA-N 212.152 1.344 0 40 BDAB NC(=O)c1cnn(Cc2ccccc2)c1 47837078 LNYMJXVFIFMSOW-UHFFFAOYSA-N 201.229 1.030 0 40 BDAB Cc1ncc(C(=O)O)c(Br)n1 84237299 ZRTRNJRWHSKCQQ-UHFFFAOYSA-N 217.022 1.246 0 40 BDAB CCOCCNC(=S)NC(C)(C)C 381991648 GVAZMORHCYUQFE-UHFFFAOYSA-N 204.339 1.286 0 40 BDAB COc1cccc(Cc2noc(C(=O)O)n2)c1 40447952 MERMAHDAPBJEKZ-UHFFFAOYSA-N 234.211 1.367 0 40 BDAB CO[C@@H](C)c1noc(-c2ccc3nncn3c2)n1 85246003 ASBJBIFSFBICHF-ZETCQYMHSA-N 245.242 1.487 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n[nH]2)c(C)c1 80634564 FNIYFUNHGXSWBH-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB CC1(C)CC(=O)[C@H]2C(C3CC3)=NN[C@H]2C1 228978978 WXURYSFFLHLGAG-WPRPVWTQSA-N 206.289 1.730 0 40 BDAB C[C@H](N)c1n[nH]c(CNc2ccccc2)n1 95534648 RAZSVJMFTQVRHB-QMMMGPOBSA-N 217.276 1.437 0 40 BDAB O=C(O)c1nccn1Cc1ccc(F)cc1 98214051 DZXCUCVSHURGMM-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB C[C@H](N)C1(O)CCN(C(=O)OC(C)(C)C)CC1 91304351 IPJFQICBBQIQRT-VIFPVBQESA-N 244.335 1.096 0 40 BDAB CC(C)N(C)C[C@@H]1CCC2(CCNCC2)CO1 96224938 QSHKGPUACNBDMU-ZDUSSCGKSA-N 240.391 1.875 0 40 BDAB CCOC(=O)c1sc(C)nc1OC 148725070 AHGQHUUZBJCONX-UHFFFAOYSA-N 201.247 1.637 0 40 BDAB CS(=O)(=O)c1c[nH]nc1-c1cccc(N)c1 95097880 AMUWMERBPGEWMO-UHFFFAOYSA-N 237.284 1.062 0 40 BDAB COc1cc(CNN)cc(Br)c1O 90613280 GRXKYWXTIMTFOD-UHFFFAOYSA-N 247.092 1.127 0 40 BDAB CC(C)NC(=O)c1c(N)cnn1C1CCCC1 685936261 NDBGQDFOLUALBP-UHFFFAOYSA-N 236.319 1.719 0 40 BDAB CC(C)N(CCC(=O)NC1CC1)C1CC1 32804046 QHDRUXJZLFUKGV-UHFFFAOYSA-N 210.321 1.528 0 40 BDAB COC(=O)c1ccc([C@@H]2C[C@H]2C(=O)O)cc1 62494881 IXSGVZYMCKOUAM-VHSXEESVSA-N 220.224 1.661 0 40 BDAB CN(C)C(=O)c1cc2ccccc2oc1=O 5508908 SUTFHRPLCUZXQA-UHFFFAOYSA-N 217.224 1.495 0 40 BDAB Nc1ccc(C(=O)O)nc1Br 84312943 IYCCTGRKKBYYNE-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB in-vitro C[C@H]1C[C@@H](OC(=O)COC2CCCC2)C(=O)O1 84686050 ANDJKRYSMKNNDN-WCBMZHEXSA-N 242.271 1.193 0 40 BDAB Cc1n[nH]cc1CNC(=O)[C@H]1Cc2ccccc21 88452371 RWVGAMOYIOEFQQ-ZDUSSCGKSA-N 241.294 1.674 0 40 BDAB CC(C)n1cc(CN[C@H](CO)C(C)(C)C)cn1 194638625 GQOLPHLUPLCBRG-GFCCVEGCSA-N 239.363 1.961 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 13171221 JENQAOIBEHEDHI-WDEREUQCSA-N 237.299 1.666 0 40 BDAB O=c1[nH]nc(-c2ccccc2)n1-c1ccncc1 15879896 SJHIDWOHWZAHQG-UHFFFAOYSA-N 238.250 1.623 0 40 BDAB CC1=[N+]([O-])C(C)(C)[N+]([O-])=C1c1ccc(F)cc1 19331165 WUJITXWOZCBJNK-UHFFFAOYSA-N 236.246 1.846 0 40 BDAB CNCC(=O)Nc1cccc(C(F)(F)F)c1 19474483 SBRXQLFKSNBIGX-UHFFFAOYSA-N 232.205 1.863 0 40 BDAB CS(=O)(=O)Cc1cc(Cl)nc(Cl)c1 307527151 RXEMIIGQMCPAGE-UHFFFAOYSA-N 240.111 1.933 0 40 BDAB O=C1CC(F)(F)C(=O)N1Cc1ccccc1 22004638 DOUJBFAVFSNBCD-UHFFFAOYSA-N 225.194 1.581 0 40 BDAB O=C(CSCCO)Nc1cccc(F)c1 35113198 GGQBGBKOZDPDRN-UHFFFAOYSA-N 229.276 1.490 0 40 BDAB Cc1cccc(CN2C[C@@H](CN)CC2=O)c1 19669306 FTMUQDNPSGBWAY-GFCCVEGCSA-N 218.300 1.302 0 40 BDAB CO[C@H](CCSC)CNC(=O)C1CCC1 1850043522 NXEVAUHHJQWZNS-SNVBAGLBSA-N 231.361 1.671 0 40 BDAB C[C@H](O)[C@@H]1CCCN(C[C@H]2CCOC2)C1 110695194 JEVHLBXGBCKQKP-QJPTWQEYSA-N 213.321 1.116 0 40 BDAB Cc1ccccc1CN1C(=O)[C@@H]2CCCN2C1=O 40475846 JDOSYXDAFVMJEW-LBPRGKRZSA-N 244.294 1.922 0 40 BDAB CC1(O)CN(C(=O)C(C)(C)C(C)(F)F)C1 334791843 BXLOLYOCJOZODA-UHFFFAOYSA-N 221.247 1.261 0 40 BDAB Cc1nccc(N(C2CC2)[C@H]2CC[C@H]2O)n1 585298502 WCEUXOZABJYESV-WDEREUQCSA-N 219.288 1.277 0 40 BDAB CC(C)C[C@H]1NC(=O)N(C[C@@H]2CCCO2)C1=O 16034073 AJFRWQAXIDHJNW-VHSXEESVSA-N 240.303 1.132 0 40 BDAB Cc1ccc(C)c(CN(C)CC(N)=O)c1 51827215 SDOLVSMNKLKBFL-UHFFFAOYSA-N 206.289 1.221 0 40 BDAB COCc1cc(O)n2c(n1)nc1ccccc12 20153861 HIAIPKRVLCOLDH-UHFFFAOYSA-N 229.239 1.735 0 40 BDAB Cn1ncc(Br)c1CCC(=O)O 20328737 ITPODSSMTQHXQB-UHFFFAOYSA-N 233.065 1.200 0 40 BDAB in-vitro CCOc1ccc(CC2=N[C@@](C)(CO)CO2)cc1 494334 IFLYWMNCSWIAMR-AWEZNQCLSA-N 249.310 1.808 0 40 BDAB CCn1c(=O)c(C(=O)NC)c(O)c2ccccc21 100498373 KFJZYDHKDQFKGA-UHFFFAOYSA-N 246.266 1.087 0 40 BDAB CCOC(=O)C(=Cc1cccnc1)C(=O)OCC 2575339 CVJNFEKUVNUWMB-UHFFFAOYSA-N 249.266 1.591 0 40 BDAB CN(C)c1ccc2c(O)cc(=O)n(C)c2c1 100671698 HIKUCHLSTUZMDX-UHFFFAOYSA-N 218.256 1.310 0 40 BDAB CS[C@H](C)C(=O)N(C)Cc1ccccn1 58977460 OREOFHRAUYVGCQ-SECBINFHSA-N 224.329 1.792 0 40 BDAB N[C@H](CC1CCCCC1)[C@H](O)CC(=O)O 6760948 UQWNNUPJBDWRHC-NXEZZACHSA-N 215.293 1.120 0 40 BDAB CC(C)CC[C@H](C)NC(=O)CCCNC(N)=O 32720001 KEJGOUQWHWSCOX-JTQLQIEISA-N 243.351 1.376 0 40 BDAB CCCCCCNC(=O)C(=O)NC(C)C 59483179 QQTIIBCVXXRQRT-UHFFFAOYSA-N 214.309 1.208 0 40 BDAB COC[C@H](C)Nc1ccc2c(c1)OCO2 53172363 OBOGWTBOEBUIAN-QMMMGPOBSA-N 209.245 1.862 0 40 BDAB CC/C=C(\C)C(=O)NC[C@H](C)N1CCCC1 42506324 BYWSGQIFCQSQOX-VNKGSWCUSA-N 224.348 1.943 0 40 BDAB CCC(C)(C)NCc1nnnn1C1CC1 60857118 BPCOHOSOQHGDIM-UHFFFAOYSA-N 209.297 1.286 0 40 BDAB Cc1cc(C)c(C)c(S(N)(=O)=O)c1C 1510329 WOTPIPCWLVBYSQ-UHFFFAOYSA-N 213.302 1.568 0 40 BDAB in-vitro COC(=O)[C@H]1O[C@H]1c1ccccc1OC 1702948 BRZNUGSVQMGEQG-UWVGGRQHSA-N 208.213 1.308 0 40 BDAB Cc1cc(C)nc(NC2CCNCC2)n1 35676111 SSGIABRURKMOKB-UHFFFAOYSA-N 206.293 1.257 0 40 BDAB C[C@H](Nc1ccncc1N)[C@H]1CCCO1 35734650 HEVLKRGBQKVEKS-GZMMTYOYSA-N 207.277 1.643 0 40 BDAB in-vitro COC(=O)c1ccoc1CN1CCSCC1 47993450 CJFSFLHZJMWEHO-UHFFFAOYSA-N 241.312 1.615 0 40 BDAB CCCNC(=O)[C@H](C)N1CCO[C@H](CC)C1 44910555 YJOCADSOOTUFNV-WDEREUQCSA-N 228.336 1.012 0 40 BDAB O=C(CSc1cccc[n+]1[O-])c1ccco1 3298085 WHLRVWGAABFXEG-UHFFFAOYSA-N 235.264 1.888 0 40 BDAB O=C(CNC1CC1)NCCc1ccc(F)cc1 3310786 LNKNHYPFEGSKLF-UHFFFAOYSA-N 236.290 1.236 0 40 BDAB CCONC(=O)c1ccc2c(c1)CCC2 12787617 WPXQPTZZNJKFOC-UHFFFAOYSA-N 205.257 1.857 0 40 BDAB NC(=O)c1cnc(NC(=O)c2ccccc2)s1 12855759 YAANWDXCPXUWAF-UHFFFAOYSA-N 247.279 1.494 0 40 BDAB C[C@@H](CNC(=O)c1cnn(C)c1)c1ccccc1 8304029 FQKLOGNIQLVBAI-NSHDSACASA-N 243.310 1.954 0 40 BDAB c1cnn(C2CN(c3ncnc4[nH]ccc34)C2)c1 69455540 GPQSZYLATAYIPJ-UHFFFAOYSA-N 240.270 1.216 0 40 BDAB CN(Cc1cc(N)nn1C)c1ccccc1 408715865 GALHTZSRXQBYQY-UHFFFAOYSA-N 216.288 1.639 0 40 BDAB COC(=O)C[C@H](N)c1ccccc1OC 4298880 DZLXYLGMAADKPH-VIFPVBQESA-N 209.245 1.258 0 40 BDAB COCCCNCc1cnc(SC)nc1 62717253 FLIQCWXGARBSGY-UHFFFAOYSA-N 227.333 1.325 0 40 BDAB N[C@H](CC(=O)O)c1cnn(-c2ccccc2)c1 19504932 RYXQRSVUKGBSIN-LLVKDONJSA-N 231.255 1.347 0 40 BDAB in-vitro Nc1nc(Nc2ncccn2)nc2ccccc12 20799834 VPFIWSDPAHGFMH-UHFFFAOYSA-N 238.254 1.746 0 40 BDAB CO[C@@H]1CCCN(C(=O)NCCCF)C1 94054520 SLGFKKFOYTUBQL-SECBINFHSA-N 218.272 1.166 0 40 BDAB O=C(O)[C@H]1CCN(C(=O)c2ccccc2)C1 19686096 GCFZAZFRGJPWMV-JTQLQIEISA-N 219.240 1.233 0 40 BDAB in-vitro Cc1ccc(N[C@H](C)CS(C)(=O)=O)c(C)n1 87151797 LGCQGYNJDPIKMG-SECBINFHSA-N 242.344 1.543 0 40 BDAB Cc1nc(CN[C@H]2CCCCC[C@H]2CO)no1 97101673 FCCQZOFVXRYNLS-QWRGUYRKSA-N 239.319 1.409 0 40 BDAB Cc1nc(Cn2c(C)cc(O)cc2=O)cs1 1547200764 DIFUVOIFAVSVEL-UHFFFAOYSA-N 236.296 1.676 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCC[C@@H]2N 110915327 BYWZUQBXSAUYII-CABZTGNLSA-N 242.319 1.114 0 40 BDAB COC[C@H]1CNCc2nn(CC3CC3)cc21 306136964 QHRUDBQXNPAXMY-SNVBAGLBSA-N 221.304 1.126 0 40 BDAB C[C@@H]1C[C@H]2C=CC=C[C@H]2N1Cc1cc(N)nn1C 408716627 OZGNYYJORXTVMQ-NQBHXWOUSA-N 244.342 1.707 0 40 BDAB CC(C)=CC(=O)NC[C@H](C(=O)O)c1ccccc1 61608445 KLTBNDCTHDNEQM-LBPRGKRZSA-N 247.294 1.937 0 40 BDAB O=C(O)c1nc2c(nc1C(=O)O)[C@@H]1CC[C@@H]2C1 217623847 JTPRASZONXEHQR-RFZPGFLSSA-N 234.211 1.238 0 40 BDAB Cn1nc(CO)c2cc(Br)ccc21 72220001 BWCRLZJRMDWWQG-UHFFFAOYSA-N 241.088 1.828 0 40 BDAB COCCn1ccc2ccc(C(=O)O)cc21 79124069 NOTYXENUURHVNM-UHFFFAOYSA-N 219.240 1.986 0 40 BDAB CC(C)N(CCO)[C@H](C)c1cnccn1 79422317 OOSCOTNMXCVDNL-SNVBAGLBSA-N 209.293 1.240 0 40 BDAB c1cc([C@H]2CNCCO2)ncc1N1CCCC1 72386375 IHIYWNRMJRKXHH-CYBMUJFWSA-N 233.315 1.343 0 40 BDAB O=C(O)c1[nH]nnc1-c1ccc(Cl)cc1 75152036 HQESNQQQZZQUAK-UHFFFAOYSA-N 223.619 1.823 0 40 BDAB O=C(O)c1cc(-n2cnnc2)ncc1Cl 72210118 BXLGLEQPXNJKPQ-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB CCCNC(=O)Cc1ccc(-n2cccn2)cc1 32930877 DLNHSLNTXNWSOB-UHFFFAOYSA-N 243.310 1.941 0 40 BDAB COc1ccc(OC)c([C@H]2C[C@@H]2C(=O)O)c1 32014144 GACWXAABXADULL-SCZZXKLOSA-N 222.240 1.892 0 40 BDAB CC[C@@H]1c2cccn2CCN1C(=O)CN(C)C 72368186 GUKWIRDEILNMIK-LLVKDONJSA-N 235.331 1.343 0 40 BDAB c1cc([C@H]2CCCN2)nc(-n2ccnc2)c1 72355928 ARJGYTMYIJXZQW-SNVBAGLBSA-N 214.272 1.692 0 40 BDAB OC1(c2cc(F)cc(F)c2)CCNCC1 41226787 VRSMNZBICYMDLY-UHFFFAOYSA-N 213.227 1.536 0 40 BDAB Cc1ccc(F)c(CN(C)C[C@@H](C)O)c1 130706392 NDZWONANOCUKIM-SNVBAGLBSA-N 211.280 1.947 0 40 BDAB COc1ccc(Cc2cc(N)on2)cc1 41212557 VFNASGITHTZMHS-UHFFFAOYSA-N 204.229 1.856 0 40 BDAB Cc1ncc(Cl)c(C(=O)N2CCCC2)n1 89730028 YWDPNCKHNHWXDK-UHFFFAOYSA-N 225.679 1.674 0 40 BDAB Cc1ccc(CCN2CCNCC2)cc1 41213175 JRGYVKJTCWLMNS-UHFFFAOYSA-N 204.317 1.443 0 40 BDAB NCC1(COc2ccccc2)CCOCC1 85390591 UKIBIQIDQULGDR-UHFFFAOYSA-N 221.300 1.821 0 40 BDAB CS(=O)(=O)NC1(c2nccs2)CCCC1 89486576 NNRBWVDHACEWAY-UHFFFAOYSA-N 246.357 1.462 0 40 BDAB Cc1c(CO)nnn1-c1ccc2c(c1)CCC2 45892328 AXXUVEKXPOPNFA-UHFFFAOYSA-N 229.283 1.557 0 40 BDAB CCOC(=O)c1cn2ccc(Cl)nc2n1 238296064 JJZDDYRUJCEALX-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB CCCn1cc(NCc2cnn(C)c2C)cn1 90190985 QTTSPRJBKZZGLN-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB COC(=O)c1c(C)c(N)c2ccccn12 96029631 DSSFCGIIYWRXGX-UHFFFAOYSA-N 204.229 1.617 0 40 BDAB CCOC(=O)Cc1ccc(C#N)cc1[N+](=O)[O-] 141680927 VHFIWFMQBUXSFO-UHFFFAOYSA-N 234.211 1.572 0 40 BDAB Fc1cnc(NCC2CCNCC2)nc1 95072024 BHVVGKNWWUCNHC-UHFFFAOYSA-N 210.256 1.027 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@H]1CCCNC1 96523673 RYKCPIYCAVLYOD-LBPRGKRZSA-N 236.363 1.160 0 40 BDAB COC(=O)c1cc2c(cc1Cl)C(=O)NC2 238388465 VNEKBYUQGDHFDQ-UHFFFAOYSA-N 225.631 1.370 0 40 BDAB COCCNc1ccc(C[C@@H]2CCNC2)cn1 257227655 FQHDREBBEAMFIC-LBPRGKRZSA-N 235.331 1.292 0 40 BDAB Cc1cc(CNc2cc(C)nn2C)n(C)n1 256051057 HNUGYFGEHMQKJY-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CCOCCC(=O)N(C)[C@H]1CCN(C)C[C@H]1C 252477709 UKDYTTRSSAXBRW-NEPJUHHUSA-N 242.363 1.212 0 40 BDAB CC(C)(C)OC(=O)N1CCC(F)(F)[C@H]1CN 953075666 QSCJGAKXHJPPJQ-SSDOTTSWSA-N 236.262 1.590 0 40 BDAB O=C(c1nccc2ccccc12)N1CC(O)C1 62809451 ANVVWVZMVNHOOQ-UHFFFAOYSA-N 228.251 1.052 0 40 BDAB NC[C@@H](C(=O)O)c1cc(F)ccc1F 82912758 LAOPVEYOWPEAPU-SSDOTTSWSA-N 201.172 1.092 0 40 BDAB CCCNC(=O)c1cn(CC2CCCC2)nn1 1888888517 UJMCBXODSZHERF-UHFFFAOYSA-N 236.319 1.608 0 40 BDAB C[C@H](CCc1ccccc1)NC(=O)C(=O)O 13435979 SCFIIBPCOSGCLH-SECBINFHSA-N 221.256 1.209 0 40 BDAB CCOC(=O)/C=C\SCC(=O)OCC 5328499 CYOADBHWRSRDKW-WAYWQWQTSA-N 218.274 1.360 0 40 BDAB c1n[nH]c(NCc2ccc3c(c2)OCCO3)n1 12375103 AGVHVNVVYPQIMF-UHFFFAOYSA-N 232.243 1.188 0 40 BDAB CN(c1cccnc1)c1ncnc2n[nH]cc12 13597278 PFZIOBCLVVWVJD-UHFFFAOYSA-N 226.243 1.516 0 40 BDAB COC(=O)c1cnc(N2CCC[C@H](C)C2)nc1C 13640234 OURHOCKNPOBHPB-VIFPVBQESA-N 249.314 1.808 0 40 BDAB Cc1cc(C)c(-n2nnnc2S)c(C)c1 17887643 GVQVSLTUYIDGNC-UHFFFAOYSA-N 220.301 1.876 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)NC2=O 3886060 WEMSWZNPULDTJM-RDDDGLTNSA-N 210.277 1.411 0 40 BDAB in-vitro CNCc1cccc(OCCCN(C)C)c1 12370624 ODWHICGCLWFLBT-UHFFFAOYSA-N 222.332 1.737 0 40 BDAB in-vitro O=C(c1cc[nH]n1)N1CCC[C@@H]1c1ccccn1 19695510 YOMQABPNOCSTKQ-GFCCVEGCSA-N 242.282 1.782 0 40 BDAB C[C@@H](C(=O)N(C)C)n1c(=O)oc2ccccc21 12918166 BLPKZEYTKZTNNQ-QMMMGPOBSA-N 234.255 1.244 0 40 BDAB CCOc1cc(Br)c[n+]([O-])c1 71404312 SVENESZQBNKFPP-UHFFFAOYSA-N 218.050 1.481 0 40 BDAB CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N[C@H]3C2 404778 DPJYJNYYDJOJNO-KHQFGBGNSA-N 215.318 1.114 0 40 BDAB Cc1noc2ncnc(NCCCN(C)C)c12 1558992 NRJMQCBEPZNODF-UHFFFAOYSA-N 235.291 1.290 0 40 BDAB Nc1cc2c(cc1N)[C@@H](O)c1ccccc1-2 1569606 DHRNBXOPNINNAD-ZDUSSCGKSA-N 212.252 1.913 0 40 BDAB Nc1ccc(O)c2c1C(=O)c1ccccc1[C@@H]2O 1593862 QQDBKYSIDYWFAW-AWEZNQCLSA-N 241.246 1.601 0 40 BDAB O=S(=O)(O)Cc1c[nH]c2ccccc12 1676045 KGGXFLJSRHWJTP-UHFFFAOYSA-N 211.242 1.556 0 40 BDAB C[C@]12CCC[C@](CC(=O)O)(C1)NC(=O)C2 1679062 JOAMJIGORAJFKZ-MNOVXSKESA-N 211.261 1.300 0 40 BDAB Nc1cc(CCc2ccc(F)cc2)nc(N)n1 1690750 FJLNGUMMTVVRME-UHFFFAOYSA-N 232.262 1.565 0 40 BDAB NC(=O)CC[n+]1cccc2ccccc21 1707949 PFGAZAJYQCXXSA-UHFFFAOYSA-O 201.249 1.003 0 40 BDAB COc1ccc(C(=O)CCC(=O)O)c(OC)c1 1675299 NRTGCJCRCNCNNC-UHFFFAOYSA-N 238.239 1.751 0 40 BDAB in-vitro COCCNCc1ccc(OC)cc1OC 4700534 ODWITEVIUSAVAP-UHFFFAOYSA-N 225.288 1.440 0 40 BDAB CCc1nc(CNC(=O)c2cccs2)no1 6710742 LVZSXTVGTSFUSH-UHFFFAOYSA-N 237.284 1.624 0 40 BDAB NC(=O)CN1CCC[C@@H]1c1ccc(F)cc1 57929486 MZQIGDGSAFCVPG-LLVKDONJSA-N 222.263 1.448 0 40 BDAB COc1cccc(/C=C2\NC(=S)N(C)C2=O)c1 9189146 WKFFZRURVSNDAQ-YFHOEESVSA-N 248.307 1.383 0 40 BDAB C[C@H]1CNCCN1C(=O)CCc1ccccc1 54370244 UJPWAQLDRTVTNX-LBPRGKRZSA-N 232.327 1.440 0 40 BDAB COc1ccc(-c2nc(CC(N)=O)c(C)o2)cc1 57478105 BBRNJPHWPHFWCU-UHFFFAOYSA-N 246.266 1.686 0 40 BDAB CCCC(=O)Nc1cccc(NC(N)=O)c1 29149806 OOBVPFMVNUYZKD-UHFFFAOYSA-N 221.260 1.916 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 11891348 POFNOURPIVBRIP-LBPRGKRZSA-N 247.294 1.552 0 40 BDAB C[C@@H]1CN(c2nc3ccccc3o2)CCN1 52783538 FVBZBZHIBVATEE-SECBINFHSA-N 217.272 1.626 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)NC1CC1 46884701 LSFPFMUVVMNHDG-UHFFFAOYSA-N 223.276 1.595 0 40 BDAB C[C@H]1CN(CC(=O)c2ccc(F)cc2)CCO1 37332780 MWJRUFGMBDDOTN-JTQLQIEISA-N 237.274 1.729 0 40 BDAB OC1CCN(C[C@@H](O)c2ccccc2)CC1 37485757 ZSMUBVZULKRBTO-CYBMUJFWSA-N 221.300 1.177 0 40 BDAB C[C@@H]1COCCN1C(=O)c1cc(Cl)c[nH]1 47508679 WGWYKKJHGAGPBQ-SSDOTTSWSA-N 228.679 1.529 0 40 BDAB Cc1nccn1C[C@H](C)CNCc1cc[nH]n1 105442661 PRRMDOKRQSALNR-SNVBAGLBSA-N 233.319 1.341 0 40 BDAB CCSc1ncc(CNC(C)(C)CO)cn1 62717282 URVYBXIUJVAHAB-UHFFFAOYSA-N 241.360 1.449 0 40 BDAB CC(=O)[C@H]1O[C@H]2C=C3C=CCCC3=C[C@H]2O1 4127842 HSIWLWPKDLHUSM-XQQFMLRXSA-N 218.252 1.902 0 40 BDAB CCC(CC)NC(=O)c1cnc2n[nH]nc2c1 95458608 OHSFNMBEMHRANX-UHFFFAOYSA-N 233.275 1.271 0 40 BDAB Cc1cc(C)n(-c2ccc(C(=N)N)cc2)n1 19865989 RDZXZQIDVMWLKR-UHFFFAOYSA-N 214.272 1.773 0 40 BDAB Cn1ncc2c(NCCc3ccco3)ncnc21 14219810 NPAJFIXBXSVHCE-UHFFFAOYSA-N 243.270 1.611 0 40 BDAB CC(C)C[C@@H](O)CNc1ncc(Cl)cn1 96449396 MEXIWUUQPAFLIK-SECBINFHSA-N 229.711 1.949 0 40 BDAB Nc1ccc([S@@](=O)C(F)(F)F)cc1 4863666 KVWKPVIFLYKWDP-ZDUSSCGKSA-N 209.192 1.896 0 40 BDAB in-vitro Nc1nc(Cl)cc2nc(-c3ccco3)nn12 90484703 ALFSSSOPSVBKPW-UHFFFAOYSA-N 235.634 1.620 0 40 BDAB C[C@H]1c2ccsc2CCN1CC(N)=O 7878200 ILVJDYHJYOJUSM-ZETCQYMHSA-N 210.302 1.153 0 40 BDAB N[C@@H]1CC[C@@H](C(=O)N2Cc3ccccc3C2)C1 91546466 BUANGQNRIZHFLG-ZWNOBZJWSA-N 230.311 1.656 0 40 BDAB COc1cccc(OC)c1OC1CCNCC1 19430390 JNPFLVYOLSSBES-UHFFFAOYSA-N 237.299 1.835 0 40 BDAB in-vitro CCc1cc(N[C@H]2CCO[C@H]2C)n(C)n1 97045751 ZTNZZRUPRLNMBV-WPRPVWTQSA-N 209.293 1.572 0 40 BDAB COC[C@@H](C)C(=O)Nc1ncccc1O 97085048 GXFDDAZTCPNXNB-SSDOTTSWSA-N 210.233 1.008 0 40 BDAB O=C(NCC1CCCC1)NC[C@H]1CCC[C@H]1O 72304774 MWDZYYSQWXOADK-VXGBXAGGSA-N 240.347 1.637 0 40 BDAB Cn1ccc(NC(=O)c2cnc3n2CCCC3)n1 89756682 AHNWHOAYUCFMRK-UHFFFAOYSA-N 245.286 1.205 0 40 BDAB CCOC(=O)c1sc2nnc(S)n2c1C 68575311 CODCQHRCQROTLJ-UHFFFAOYSA-N 243.313 1.565 0 40 BDAB CCC[C@H]1CCCCN1C(=O)CS(C)(=O)=O 408196649 BFSZWDAMVXSZMZ-JTQLQIEISA-N 247.360 1.212 0 40 BDAB O=C1CCC[C@H]([C@H](C(=O)O)c2ccccc2)N1 65748708 YMVXGJVBWQZTTL-ZYHUDNBSSA-N 233.267 1.524 0 40 BDAB in-vitro CCn1nc(CNCCO)c(-c2ccccc2)n1 35287219 CQSGODRJYJQXQF-UHFFFAOYSA-N 246.314 1.047 0 40 BDAB CC[C@@H](C)n1nccc1-c1nnc(N)s1 408717678 NQPKCHRARKVWKD-ZCFIWIBFSA-N 223.305 1.955 0 40 BDAB NCCN1CCC[C@H]1c1cccc(F)c1 32553281 ZHHZIWGQQIVSNH-LBPRGKRZSA-N 208.280 1.921 0 40 BDAB CCN[C@](C)(C(=O)O)c1ccc(F)c(F)c1 37181361 VZABCZWFCLLTCJ-NSHDSACASA-N 229.226 1.874 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](CCN)[C@H](F)C1 217552958 JEOYTRTYHMXANL-NXEZZACHSA-N 246.326 1.930 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1C[C@H]1CO 218003152 SNHYVWOTMRVIBW-XVKPBYJWSA-N 246.715 1.495 0 40 BDAB CC[C@@H](O)c1ccc(N2CCN(CC)CC2)nc1 72225548 UFXCPFQRRJYCDV-CYBMUJFWSA-N 249.358 1.667 0 40 BDAB Cc1cc(CN)cnc1N1CCCCC1 72222453 LTTDRHKUBUPCJH-UHFFFAOYSA-N 205.305 1.839 0 40 BDAB N[C@H](CO)c1ccccc1C(F)(F)F 37987663 OIRSHTSIVLNGMS-MRVPVSSYSA-N 205.179 1.698 0 40 BDAB CC(C)[C@H](NS(C)(=O)=O)c1ccccn1 76834037 ZQORLHWSAZRDKU-JTQLQIEISA-N 228.317 1.328 0 40 BDAB NC(=O)[C@@]1(CCCc2ccccn2)CCCCN1 72344191 PJUIQAJXEKWYRW-AWEZNQCLSA-N 247.342 1.402 0 40 BDAB c1nc(N2CCCC2)ncc1CNC1CC1 48326634 AOKRVVSSQWTHIH-UHFFFAOYSA-N 218.304 1.329 0 40 BDAB Cc1cc(-c2nc(-c3cccnc3)no2)[nH]n1 45894590 WWQMFIRDDXXEOY-UHFFFAOYSA-N 227.227 1.830 0 40 BDAB CN(C)CCOc1ccc(Br)cn1 42389925 AWVBNWCYEVICAZ-UHFFFAOYSA-N 245.120 1.785 0 40 BDAB COCCCCOc1nn(C)c2ccc(N)cc12 225771296 XHFWKLZTHNZRHT-UHFFFAOYSA-N 249.314 1.961 0 40 BDAB Cc1ccc(CSC[C@@H](N)CO)cc1 199452194 YORIOJRHRGVUSU-NSHDSACASA-N 211.330 1.548 0 40 BDAB Cc1ccc(OC[C@@H]2CCCNC2)nc1 40434903 FMSXJKKCUGNVCA-LLVKDONJSA-N 206.289 1.768 0 40 BDAB CCOC(=O)c1c(-c2ccccc2)[nH][nH]c1=O 137907092 ATYCHORANHEZRN-UHFFFAOYSA-N 232.239 1.547 0 40 BDAB Nc1ccc(N2CC[C@H](O)C2)c(C(F)(F)F)c1 42783226 DWGVBUOKDUXKOM-QMMMGPOBSA-N 246.232 1.859 0 40 BDAB C[C@@H](CNC(=O)c1ncccc1O)N1CCCC1 69438893 HZDPILAIJSTZBG-JTQLQIEISA-N 249.314 1.001 0 40 BDAB O=S1(=O)CC=C(c2cccc(F)c2)C1 225769949 GLKSDRQWEUNDKG-UHFFFAOYSA-N 212.245 1.638 0 40 BDAB CCOC(=O)N1CCc2ncccc2C1 81559926 WZJQPRRVZMHJPM-UHFFFAOYSA-N 206.245 1.596 0 40 BDAB O=C1CC[C@]2(CCCN(c3ncccn3)CC2)N1 96047461 OUMOEQIMOGTMAV-ZDUSSCGKSA-N 246.314 1.116 0 40 BDAB CNC[C@@H](C)CNC(=O)c1ccccc1C 95427919 OJEXVUPOLRGWOY-SNVBAGLBSA-N 220.316 1.580 0 40 BDAB CCOC(=O)c1c(C)nc(Br)n1C 95348348 MPOYJJZUWSCBJH-UHFFFAOYSA-N 247.092 1.668 0 40 BDAB c1cc(-c2ncnc3c2CCNCC3)ccn1 96187633 KXKPSJDLOHUAHD-UHFFFAOYSA-N 226.283 1.227 0 40 BDAB Cc1cc(C(=O)N2CC[C@](C)(F)C2)cnn1 336430397 GNCKVECDLMKXMW-NSHDSACASA-N 223.251 1.359 0 40 BDAB Nc1cc2c(cc1C(=O)O)OC(F)(F)O2 91252496 HXZOVDGSMJZADX-UHFFFAOYSA-N 217.127 1.289 0 40 BDAB CN1Cc2c(cc3c(c2Cl)OCO3)[C@@H](O)C1 261828275 INNVKGALMDRDKL-QMMMGPOBSA-N 241.674 1.548 0 40 BDAB CCn1nc(C)c(CNCc2cccnc2C)n1 585088461 MFPVVJCGDSMAHQ-UHFFFAOYSA-N 245.330 1.600 0 40 BDAB CC(C)=CCN[C@H]1CCc2ncnn2C1 75603405 FQAMXFFWHYTSAC-JTQLQIEISA-N 206.293 1.149 0 40 BDAB C[C@H](NCc1cccnc1)C1CCN(C)CC1 37221175 VWQKLAYZXSJJQR-LBPRGKRZSA-N 233.359 1.902 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)CC[C@H]2C1 76685640 LLTJKZQPTQJCDC-HBNTYKKESA-N 240.347 1.981 0 40 BDAB in-vitro CCc1nc(CN2CCN(CC)CC2)cs1 42625695 SBGFVMBZJOJKMD-UHFFFAOYSA-N 239.388 1.843 0 40 BDAB Cc1cnc(C(=O)Nc2cnn(C)c2)c(F)c1 1889102711 YJERFOLJSKVCQD-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB Cc1cccc(CSc2nnc(C)n2N)c1 5410176 DRCSDYWNOKXBDR-UHFFFAOYSA-N 234.328 1.901 0 40 BDAB O=C(O)C[C@H]1CCCC[C@]12CCOC2=O 5566991 WKQSBPRCBUZEKV-KCJUWKMLSA-N 212.245 1.585 0 40 BDAB COC(=O)[C@H]1C[C@H](C)N1C1CCCCC1 5464839 WDIDDUQBKWESQH-GXSJLCMTSA-N 211.305 1.955 0 40 BDAB O=C(O)Cc1n[nH]c(-c2ccccc2)cc1=O 5532152 WLXOSTZENYZGDF-UHFFFAOYSA-N 230.223 1.064 0 40 BDAB O=c1nc(Nc2ccc(Cl)cc2)cn[nH]1 11991520 RPUPMMCIWBDJHU-UHFFFAOYSA-N 222.635 1.562 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)N1CCCC1)C(=O)OC 15989645 HYPMZNNOHDVJTD-VHSXEESVSA-N 242.319 1.380 0 40 BDAB CCC1=N[C@@H]2c3nsnc3C=C[C@H]2O1 5711247 NNYLGGXYDGQAJD-MUWHJKNJSA-N 207.258 1.813 0 40 BDAB Nc1ncnc2[nH]c(NCc3ccccc3)nc12 4367297 VSQWABCZDXEESX-UHFFFAOYSA-N 240.270 1.547 0 40 BDAB CC1(C)[C@H](C(=O)O)CC(=O)N1c1ccccc1 259337310 SBNAQLWHNUCRAH-JTQLQIEISA-N 233.267 1.903 0 40 BDAB CCCCSCC(=O)N1CCC[C@H](O)C1 35200564 NJYANSWIVOSOJI-JTQLQIEISA-N 231.361 1.503 0 40 BDAB CN(C)c1ccc(-c2noc(CN)n2)cc1 20268655 WCMJODXTHHWMEV-UHFFFAOYSA-N 218.260 1.261 0 40 BDAB Cc1cccc(C(=O)NCCn2ccnc2)c1 41904467 DBZZLUQZUZNEHD-UHFFFAOYSA-N 229.283 1.622 0 40 BDAB CC(C)CCO[C@H]1CCN(CCC(=O)O)C1 225454685 VDXLYSYPXCUONR-NSHDSACASA-N 229.320 1.598 0 40 BDAB Cn1cccc1C(=O)CSc1nncn1C 23418284 GADVBWHAYMVDAK-UHFFFAOYSA-N 236.300 1.129 0 40 BDAB CC[C@H](C)NC(=O)N[C@H](C(=O)O)C(C)C 2393365 AHZMCJBRKVTAMV-YUMQZZPRSA-N 216.281 1.193 0 40 BDAB CCN(CC)CCSc1nc[nH]n1 6783617 PNDJFTYHFVTJMX-UHFFFAOYSA-N 200.311 1.239 0 40 BDAB O=C(NCCc1ccccc1)NCC1CC1 25087395 MEKZOCWJSIOHMM-UHFFFAOYSA-N 218.300 1.938 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1F 33005442 HDXXZEGCNVGVRM-JTQLQIEISA-N 236.246 1.351 0 40 BDAB O=C1CC[C@@H](C(=O)NC2CCCCCCC2)N1 58101223 KQMSMXVGRKAXSS-NSHDSACASA-N 238.331 1.494 0 40 BDAB Nc1ccnc2c(Br)cnn12 91301668 IJLDEPNFJQGNGY-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB O=C(N[C@@H]1CC[C@@H]1O)c1ccc(Cl)s1 585298141 QQSBJVJWZFLOTI-RITPCOANSA-N 231.704 1.655 0 40 BDAB Cc1ccc(C)c(-n2ccn(C)c(=O)c2=O)c1 2086939583 ZFAPMAPTJXGYLS-UHFFFAOYSA-N 230.267 1.153 0 40 BDAB C[C@@H](N)c1nc(Cc2ccccc2)no1 21813802 TXLVGLOXMNZBCL-MRVPVSSYSA-N 203.245 1.680 0 40 BDAB in-vitro COCC(=O)Nc1ccc(NC(=O)C2CC2)cc1 46576876 JTEQJIFUYGKDOL-UHFFFAOYSA-N 248.282 1.620 0 40 BDAB NC[C@@H]1CCN(C(=O)Cc2ccccc2F)C1 50245933 AJPBXCGURNZUPK-JTQLQIEISA-N 236.290 1.175 0 40 BDAB CN(Cc1cccc(N)c1)C(=O)C(F)(F)F 20283840 MGNHZKCQNNTUNI-UHFFFAOYSA-N 232.205 1.790 0 40 BDAB CC[C@@H]1CO[C@H](C)CN1Cc1cc(C)on1 40473982 ATKXBYDWVGRQBY-ZYHUDNBSSA-N 224.304 1.982 0 40 BDAB Cc1nnc(NC(=O)CCc2ccncc2)s1 40538646 YPHDIVPRKCDEAY-UHFFFAOYSA-N 248.311 1.813 0 40 BDAB O=C(O)CN1CCN(Cc2ccccc2)C1=O 257694 MMORIWCAQRDZOJ-UHFFFAOYSA-N 234.255 1.009 0 40 BDAB COc1cc2ncc(C(=O)O)c(O)c2cc1OC 32500187 OHEYCDPOWKNXLX-UHFFFAOYSA-N 249.222 1.656 0 40 BDAB biogenic O=C(c1ccccc1Cl)N1CCC[C@H](O)C1 32720008 NIABGTHHLANHPB-VIFPVBQESA-N 239.702 1.937 0 40 BDAB in-vitro O=C(O)C(=O)Cc1ccc(F)c(F)c1 22223489 IVBQJZZQPLZJNB-UHFFFAOYSA-N 200.140 1.161 0 40 BDAB Cc1cc(C(=O)NCCc2ccccc2F)[nH]n1 54127135 LOXHALSCBQYUPY-UHFFFAOYSA-N 247.273 1.830 0 40 BDAB O=C(NC1=NCCCCC1)c1cccnc1 23587104 SVPQONNPGNVAQY-UHFFFAOYSA-N 217.272 1.784 0 40 BDAB CCOC(=O)c1ccc([S@](=O)O)cc1 34466654 XHUBUXUUHKUCCC-UHFFFAOYSA-N 214.242 1.444 0 40 BDAB COc1ccc(CC2OCCO2)c(C)c1 43214478 WPIFCJDIENCHNY-UHFFFAOYSA-N 208.257 1.919 0 40 BDAB Cc1nc(NCCN)c2ccsc2n1 55270532 CLLAAROFZLXZSZ-UHFFFAOYSA-N 208.290 1.370 0 40 BDAB CNC(=O)CNC(C)(C)CC(C)(C)C 43434764 PXWQVAFMUOPSFK-UHFFFAOYSA-N 200.326 1.537 0 40 BDAB Nc1ccc2c(c1)C(O)c1cc(N)ccc1-2 1569607 WUJKMBMUNLGZRH-UHFFFAOYSA-N 212.252 1.913 0 40 BDAB CCCC/C=C(/C)C1(C)C(=O)NC(=O)NC1=O 1714817 COHXZXCRMADMTH-FPLPWBNLSA-N 238.287 1.495 0 40 BDAB CCN(CC)CC[C@H](CN(C)C)[C@@H](C)O 1717656 LOIMWVSZLNMMQJ-VXGBXAGGSA-N 216.369 1.277 0 40 BDAB O=S1(=O)C[C@@]2(N3CCCCC3)CCCC[C@H]21 1725411 OOLYUTFOHFXSLT-NEPJUHHUSA-N 243.372 1.582 0 40 BDAB N[C@@H](CC(=O)O)c1ccccc1OC(F)F 3223700 MJAMQUZSDYHIAK-ZETCQYMHSA-N 231.198 1.763 0 40 BDAB CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 34961650 CJHDNODBCUENAN-UHFFFAOYSA-N 248.687 1.832 0 40 BDAB C[C@H]1C[C@@H](N)CN1C(=O)OCc1ccccc1 107272721 SZKATVWIFUEFDE-CMPLNLGQSA-N 234.299 1.745 0 40 BDAB O=C(Cn1ccc(C(F)(F)F)n1)NC1CC1 48089480 FMYBKGHIHKNWJD-UHFFFAOYSA-N 233.193 1.181 0 40 BDAB CCn1cc(-c2cc(C(=O)O)on2)cn1 2538063 QPEZKZWHJPOPDX-UHFFFAOYSA-N 207.189 1.256 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1cccc(C)c1 59442551 DJBVZBCKZBTHDC-CMPLNLGQSA-N 206.241 1.782 0 40 BDAB C[C@H](N)C(=O)N1CCC[C@H]2CCCC[C@@H]21 36827043 YGQOSTJHICZNQM-AXFHLTTASA-N 210.321 1.515 0 40 BDAB CCCS(=O)(=O)NCc1ccccc1 45929358 IFJVPCQTFRRSQW-UHFFFAOYSA-N 213.302 1.516 0 40 BDAB Cc1c(Cl)nc2ncnn2c1Cl 60153896 YGIKKMZWXWEZNM-UHFFFAOYSA-N 203.032 1.740 0 40 BDAB in-vitro Cc1nc2ccccc2nc1S[C@H](C)C(N)=O 12917041 KACZNLGUQJVNGD-MRVPVSSYSA-N 247.323 1.904 0 40 BDAB CC(C)(c1ccccc1)N1CCNCC1 71509152 MMUMHCHGKODAIZ-UHFFFAOYSA-N 204.317 1.827 0 40 BDAB CCC[C@@H]1C[C@H](CSC(=N)N)OC1=O 4008283 MRFBWCJMRGMVNO-RNFRBKRXSA-N 216.306 1.345 0 40 BDAB O=C(CN1CCC[C@@H](O)C1)Nc1ccccc1 39490721 NFEGPUFXUXDOSM-GFCCVEGCSA-N 234.299 1.082 0 40 BDAB CCOC(=O)C(=O)CC(=O)CC(C)C 5315764 YYOKAEPCOREILS-UHFFFAOYSA-N 200.234 1.124 0 40 BDAB in-vitro CNC(=O)COC(=O)c1cc2ccccc2[nH]1 5530617 ICOFGXMQJQAEAZ-UHFFFAOYSA-N 232.239 1.071 0 40 BDAB CN1CCN(c2ncc(Cl)cc2F)CC1 94052855 OUCLQEBTHQVOSH-UHFFFAOYSA-N 229.686 1.626 0 40 BDAB COC(=O)c1ccc2c(C(=O)O)[nH]nc2c1 14984747 AZTKLZPDTBASOO-UHFFFAOYSA-N 220.184 1.048 0 40 BDAB in-vitro CNC(=O)c1c(C)nc2c(C)cccn12 68706786 JAHADQUMUHVZEM-UHFFFAOYSA-N 203.245 1.311 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CC(C)(C)O1 91549100 COINJEAYFFAZPR-MXWKQRLJSA-N 240.347 1.140 0 40 BDAB CCc1ccc(C(=O)N2C[C@@H](C)N[C@H](C)C2)o1 91762695 VXJOQXBMGAQNEX-NXEZZACHSA-N 236.315 1.664 0 40 BDAB CC1CCC(O)(CN[C@H](CO)C(C)C)CC1 97147592 XZTQOWXXFSKASA-OTTFEQOBSA-N 229.364 1.534 0 40 BDAB CSC[C@](C)(O)CNc1ncncc1Cl 97166122 DDLJHGOIOJQJHC-SECBINFHSA-N 247.751 1.656 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1csnn1 97139307 QDYOXUOPOAANGF-LLVKDONJSA-N 240.376 1.310 0 40 BDAB CO[C@@H]1CCC[C@H]1OC(=O)c1ccncc1F 97148352 VDGJFUXJWKZOOA-GHMZBOCLSA-N 239.246 1.945 0 40 BDAB CCCN(CCC)C(=O)[C@@H]1CCCCN1 19412715 KXNMHTGCARMCPJ-NSHDSACASA-N 212.337 1.777 0 40 BDAB CCSc1nnc(-c2ccccc2)c(=O)[nH]1 9184535 IKIUZYYCKRIJKT-UHFFFAOYSA-N 233.296 1.944 0 40 BDAB C[C@H]1CCC[C@H]1NC(=O)c1ccc2[nH]nnc2c1 84691768 SFBXJNAMANYWNR-WCBMZHEXSA-N 244.298 1.876 0 40 BDAB O=C(O)c1[nH]c(=O)[nH]c1-c1cccc(Cl)c1 21986642 KPHZFSBCASFKJC-UHFFFAOYSA-N 238.630 1.722 0 40 BDAB OCc1cnnn1Cc1cccc(Cl)c1 62285862 LAWJLWXITHSHQY-UHFFFAOYSA-N 223.663 1.472 0 40 BDAB COC(=O)Cn1nc(C(F)F)cc1C 408717289 XZUBYXCDAXXTRJ-UHFFFAOYSA-N 204.176 1.302 0 40 BDAB O=C1CCCN2C=C(Br)C=C[C@@H]12 35363166 LMGGDENSTFSOMQ-QMMMGPOBSA-N 228.089 1.826 0 40 BDAB CCN1C[C@H](C(=O)N(C)C)Oc2ccccc21 36392813 QHZUACUXDRMCSA-GFCCVEGCSA-N 234.299 1.362 0 40 BDAB C[C@H](C(=O)OC(C)(C)C)n1ccc(C(=O)O)n1 408716504 NTLANZIDVDBZBY-SSDOTTSWSA-N 240.259 1.484 0 40 BDAB CN1CCN=C(C(=O)O)C=C1c1ccccc1O 35999661 YJAKMKPQOFHLQI-UHFFFAOYSA-N 246.266 1.204 0 40 BDAB Cc1nn(C)c(=O)c2cc3ccsc3n12 72373498 HXXIIROOXOSXFW-UHFFFAOYSA-N 219.269 1.556 0 40 BDAB CC(C)N(CCO)Cc1ccc(Cl)nn1 79422379 NYFAAPMYHZVYSJ-UHFFFAOYSA-N 229.711 1.333 0 40 BDAB CCOC(=O)c1n[nH]c2nc(F)ccc12 77024752 MXCSKBGTKKSUDF-UHFFFAOYSA-N 209.180 1.274 0 40 BDAB COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1N 71978701 FCRBXYTXYMAPLA-UHFFFAOYSA-N 245.282 1.858 0 40 BDAB CC(=O)Nc1c(C)cc(-n2cnnc2)cc1C 72228922 SWECTEOUOBILDM-UHFFFAOYSA-N 230.271 1.843 0 40 BDAB CN1CCC[C@](O)(CN2CCCCCC2)C1 46087839 AMADGCJZWQUJJA-CYBMUJFWSA-N 226.364 1.319 0 40 BDAB OC1(CNc2ccccc2)CCNCC1 71289183 BGZVNEQHXCWLLO-UHFFFAOYSA-N 206.289 1.213 0 40 BDAB CC[C@](C)([C@H](CN)CO)N1CCCCC1 72210361 ILZQINXJZRKOEF-VXGBXAGGSA-N 214.353 1.208 0 40 BDAB CN1CC[C@H](c2nnc(-c3ccco3)o2)C1 49169488 AXBQBHGSMGYJBU-QMMMGPOBSA-N 219.244 1.749 0 40 BDAB biogenic,in-vitro N[C@@H]1CCCc2n[nH]c(C(F)(F)F)c21 82825930 FOXVBBIJILXKSI-SCSAIBSYSA-N 205.183 1.765 0 40 BDAB Cc1ccccc1S(=O)(=O)C1CCNCC1 83296128 JVMNVAFPTDTKBO-UHFFFAOYSA-N 239.340 1.521 0 40 BDAB C[C@H](N)[C@H]1CCCN1C(=O)OC(C)(C)C 48045962 WTRLYNKEEJOIGJ-DTWKUNHWSA-N 214.309 1.733 0 40 BDAB Cn1c(Cl)nc2cc(C(N)=O)ccc21 225986364 KDDHBAJAJQDKCM-UHFFFAOYSA-N 209.636 1.326 0 40 BDAB COCCNCc1ccc(CC(C)C)[nH]1 226019883 PLTUVADMZZVOCF-UHFFFAOYSA-N 210.321 1.949 0 40 BDAB Cn1cnnc1SC[C@@H]1CCCCN1 43495168 YSJSLNOWYYJLNM-QMMMGPOBSA-N 212.322 1.049 0 40 BDAB NC1CCN(c2cc(Cl)ncn2)CC1 40434300 OVVSZHCHBMPQLE-UHFFFAOYSA-N 212.684 1.058 0 40 BDAB COc1ccc(Cn2cc(C(=O)O)c(N)n2)cc1 140187062 FBEWJUDQGKQEBI-UHFFFAOYSA-N 247.254 1.220 0 40 BDAB CCOCCC(=O)N1CCC(CC(=O)O)CC1 93678624 LVZPQTVWRCOWAY-UHFFFAOYSA-N 243.303 1.126 0 40 BDAB CC(=O)NC[C@@H]1[C@H](NC(C)=O)[C@H](C)CC1(C)C 98010304 IWSKRMRWZDNXBI-GGZOMVNGSA-N 240.347 1.309 0 40 BDAB COCCOc1cc(OC)sc1C(=O)OC 96510870 YWIUMRBQKJFOSP-UHFFFAOYSA-N 246.284 1.569 0 40 BDAB Cn1c2c(ccc1=O)[C@H](N)CC(C)(C)C2 96509748 KZNKVQNZEYGPGJ-SECBINFHSA-N 206.289 1.358 0 40 BDAB Nc1c(Br)ccc2c1OCO2 95935676 LQAZIDHOTLRDSD-UHFFFAOYSA-N 216.034 1.760 0 40 BDAB CC[C@@H](C(=O)c1ccc(F)cc1)S(C)(=O)=O 96518043 KGMGBZIOWGCXFO-JTQLQIEISA-N 244.287 1.832 0 40 BDAB O[C@H]1CN(Cc2ccccn2)CC[C@@]12CCCO2 257213401 CHKWIRJLLJBBJN-KBPBESRZSA-N 248.326 1.197 0 40 BDAB CCOC(=O)c1cc2c(F)ccnc2[nH]c1=O 642882511 FUCSSDSWVXAVPV-UHFFFAOYSA-N 236.202 1.239 0 40 BDAB CCCCC(=O)N1CC2(C[C@H](OC)CCO2)C1 575405820 UYBAMLJYYQFVNW-LLVKDONJSA-N 241.331 1.583 0 40 BDAB COCCC(=O)Nc1ccnn1-c1ccccc1 72303404 RNRHYXOSACOLPD-UHFFFAOYSA-N 245.282 1.847 0 40 BDAB CN1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1 953028980 HLWCYSDJNMWINP-GHMZBOCLSA-N 240.347 1.948 0 40 BDAB CS[C@H](C)C(=O)NCc1nc(C)cs1 33229865 VRIJZYOFCXWJJN-SSDOTTSWSA-N 230.358 1.819 0 40 BDAB c1cc(OC[C@@H]2CCCN(C3COC3)C2)ccn1 1776008927 BZUQCGIUINCJBW-GFCCVEGCSA-N 248.326 1.571 0 40 BDAB C=CC(=O)N1CCC[C@@H](C(F)(F)F)C1 37749990 IWUIOHXZSLFOEN-SSDOTTSWSA-N 207.195 1.973 0 40 BDAB C[C@@H](CNC(=O)c1ccc2c(c1)CCC2)C(=O)O 54309580 ADVGRVZNRAACRL-VIFPVBQESA-N 247.294 1.626 0 40 BDAB CN1CCN(c2ccc3[nH]ccc3c2)CC1 82713133 QCBUZBCDMSMRJZ-UHFFFAOYSA-N 215.300 1.920 0 40 BDAB O=C(c1cscn1)N1C[C@H]2CC[C@H]1C2 108811158 FNQVPSJQIBGBAS-YUMQZZPRSA-N 208.286 1.768 0 40 BDAB Cc1cc(C)c(N)c(I)n1 1857777994 ALASQIFHXKASJA-UHFFFAOYSA-N 248.067 1.885 0 40 BDAB CC[C](NC(=O)OC(C)(C)C)C(=O)O 1560406667 LRUBYNJBUJUIES-UHFFFAOYSA-N 202.230 1.538 0 40 BDAB CC(=O)O[C@H]1C(=O)N(C)c2ccccc21 101569961 ZTFAMSNLBNNZTN-SNVBAGLBSA-N 205.213 1.267 0 40 BDAB CC1CCN(c2ccc(CN)cn2)CC1 21957929 DZSHCTVBAXQSAR-UHFFFAOYSA-N 205.305 1.777 0 40 BDAB in-vitro O=c1[nH]nc2c3c4c(sc3ncn12)CCCC4 12336910 CXAPSAQMLFSRHC-UHFFFAOYSA-N 246.295 1.511 0 40 BDAB Cc1cc(CN(C)[C@@H]2CCCC[C@@H]2O)no1 162887194 WFFXKCVIWUDEFB-NEPJUHHUSA-N 224.304 1.718 0 40 BDAB O=C(O)CNC(=O)/C=C/c1ccccc1F 3588417 SNYQKWIKNIRERU-AATRIKPKSA-N 223.203 1.040 0 40 BDAB CN1CCC2(CC1)CO[C@H](Cc1cncnc1)C2 205676167 YWSCPTKJJVMTKZ-CYBMUJFWSA-N 247.342 1.520 0 40 BDAB CC(=O)NC[C@@H]1C[C@@H](NC(C)=O)CC(C)(C)C1 6317892 KUNBHISKOQAFAA-VXGBXAGGSA-N 240.347 1.454 0 40 BDAB C/C=C(\CC)C1(CC)C(=O)NC(=S)NC1=O 5031985 JVZPCUDAUIGZKV-QPJJXVBHSA-N 240.328 1.270 0 40 BDAB COc1ccc(N[C@H](C)C(=O)O)c(OC)c1 8702721 CYDWXWSHQLIVMO-SSDOTTSWSA-N 225.244 1.589 0 40 BDAB COCCCOc1ccccc1C(=O)O 8731424 HMONSERRSQETNN-UHFFFAOYSA-N 210.229 1.800 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H](N)C[C@@H]1F 238116374 ZOZMDUIUTNXPHS-GJMOJQLCSA-N 218.272 1.339 0 40 BDAB O=C(N[C@@H]1CCn2nccc2C1)C1CCCC1 575604811 FUEMHPLNDRROKA-LLVKDONJSA-N 233.315 1.504 0 40 BDAB N[C@@]12C[C@@H]1CN(Cc1cccc(Cl)c1)C2 253614462 VSOGENVWTLGJDG-ZYHUDNBSSA-N 222.719 1.873 0 40 BDAB N[C@H]1CCN(C(=O)CCc2ccccc2)C1 50228602 ODUZRYBMECHNAS-LBPRGKRZSA-N 218.300 1.179 0 40 BDAB in-vitro O=c1nc(NCC2CCCCC2)cc[nH]1 40449137 XKTPJQPNKIXECA-UHFFFAOYSA-N 207.277 1.762 0 40 BDAB O=C(O)CCC(=O)O[C@@H]1C[C@H]2CC[C@H]1C2 100829335 JSLHQOQJMVNMBF-XHNCKOQMSA-N 212.245 1.583 0 40 BDAB Cc1cccc(CCC(=O)N2CC[C@@H](N)C2)c1 51986168 FBDNTASPKZWXMO-CYBMUJFWSA-N 232.327 1.487 0 40 BDAB CNCCCNC(=O)Cc1cc(C)ccc1C 53142018 DRVWPJYFTYVVGS-UHFFFAOYSA-N 234.343 1.572 0 40 BDAB C[C@H](Cn1cccn1)NCC1(O)CCCCC1 42539936 MQLLZTJZNPOLFP-GFCCVEGCSA-N 237.347 1.556 0 40 BDAB N[C@@H]1CCCN(C(=O)c2cccc(F)c2F)C1 54212025 QGMHEUQRXPVENG-MRVPVSSYSA-N 240.253 1.528 0 40 BDAB Nc1cc2c(cc1N)-c1cc(N)c(N)cc1C2 1614578 DCYMOSHBAHSWNL-UHFFFAOYSA-N 226.283 1.587 0 40 BDAB CC(=O)Nc1nnc([C@H]2CCCO2)s1 149437 SPCBWMYJPQMMOL-ZCFIWIBFSA-N 213.262 1.348 0 40 BDAB CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C 119480 QCHFTSOMWOSFHM-WCBMZHEXSA-N 208.261 1.162 0 40 BDAB biogenic,in-vitro CCN(CC)S(=O)(=O)N(C)[C@H](C)C1CC1 40490083 MQODLPNUENCXQP-SECBINFHSA-N 234.365 1.303 0 40 BDAB COc1cccc(CN2CC[C@@H](C(=O)O)C2)c1 20357923 ODQCNCXOWDUYGL-LLVKDONJSA-N 235.283 1.602 0 40 BDAB CCNCC(=O)Nc1ccc(NC(C)=O)cc1 3282512 JWIMOEHRTJKXCY-UHFFFAOYSA-N 235.287 1.193 0 40 BDAB COC(CO)(COCc1ccccc1)OC 31829544 LUKXZZALXOIJIC-UHFFFAOYSA-N 226.272 1.185 0 40 BDAB in-vitro CNC(=O)CCOC(=O)C1CCCCCC1 75094027 QIEBNUGLIOZWLO-UHFFFAOYSA-N 227.304 1.636 0 40 BDAB C[C@@H](c1ccncc1)N1CCC(N)CC1 20521509 BSKFVHPAVOWLBA-JTQLQIEISA-N 205.305 1.566 0 40 BDAB in-vitro COC(=O)c1ccc(C(C)(C)C(=O)OC)cc1 345877 DFZNMHUGWAFOEO-UHFFFAOYSA-N 236.267 1.924 0 40 BDAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](O)C2)c1 32720049 UXUPXNGTBBTXRC-CYBMUJFWSA-N 233.311 1.900 0 40 BDAB CNC(=O)CCc1cnn(-c2ccccc2)c1 32841520 SRUFYSYZVSECHA-UHFFFAOYSA-N 229.283 1.551 0 40 BDAB O=C(O)c1cc2n(n1)[C@H](C(F)(F)F)CCN2 2537081 YLBIZNHNPLOPDX-YFKPBYRVSA-N 235.165 1.500 0 40 BDAB Cc1cc(C)cc(NC(=O)N[C@@H](C)C(=O)O)c1 534673 ZPDDKMKFNJPPPS-VIFPVBQESA-N 236.271 1.898 0 40 BDAB biogenic CN(C)c1cccc(C2(C(=O)O)CC2)c1 33487193 MPWDVWYEFZBRHE-UHFFFAOYSA-N 205.257 1.869 0 40 BDAB CC[C@@H]1CCCN(C(=O)c2ccc(C)[nH]c2=O)C1 75121146 QXKRLCHMWZWERS-LLVKDONJSA-N 248.326 1.946 0 40 BDAB CC(C)COC[C@@H](O)CNCc1ccccc1 26897866 CGXXPDXKMSVIBS-AWEZNQCLSA-N 237.343 1.810 0 40 BDAB CCn1nccc1CN(C)C(=O)[C@@H]1CCCO1 28219279 CZOUKTFDVJCYFN-NSHDSACASA-N 237.303 1.040 0 40 BDAB CCNC[C@H](O)COc1c(C)ccc(C)c1C 2624971 OCOBXEYZTVBDFP-ZDUSSCGKSA-N 237.343 1.961 0 40 BDAB CC(C)CCCNC(=O)C1=NN(C)C(=O)CC1 23132785 ZWXQQSSZSGUWTN-UHFFFAOYSA-N 239.319 1.147 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)C[C@H]1C=CCC1 42512991 VTYSRYUVPRMYMI-RYUDHWBXSA-N 233.315 1.744 0 40 BDAB Cc1cccc(-n2ncc3c(=O)[nH]cnc32)c1 11919321 SOGRRZBOUJOGPU-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB CNc1ccc(CN2CCN(C)CC2)cc1 107743608 AKZZXUVPISXUFF-UHFFFAOYSA-N 219.332 1.476 0 40 BDAB CNCc1cc2c(cc1OC(F)F)OCO2 42874084 IVZGRRPYQYXFDD-UHFFFAOYSA-N 231.198 1.736 0 40 BDAB in-vitro Cc1cc(NCC[C@H]2CCCO2)n2ncnc2n1 24202837 MFNYMKJNHYDIIA-SNVBAGLBSA-N 247.302 1.414 0 40 BDAB CNC[C@@H](OC)c1cc(OC)ccc1OC 62711432 AYNGVSXGUIWWEZ-GFCCVEGCSA-N 225.288 1.611 0 40 BDAB COc1cccc(-c2cc(=O)n3ncnc3[nH]2)c1 100650231 QHHOVEHUVNAMML-UHFFFAOYSA-N 242.238 1.093 0 40 BDAB OCc1ccc(N2CCOCC2)c(F)c1 34590623 JRCCNRMUUYYPFJ-UHFFFAOYSA-N 211.236 1.155 0 40 BDAB O=C(N[C@H]1CCN2CCCC[C@H]12)c1ccncc1 46995092 VLSCMGJANNLQQP-QWHCGFSZSA-N 245.326 1.438 0 40 BDAB c1ccc2c(C[C@@H]3COCCN3)c[nH]c2c1 26898401 OBEIPTLFNWMGFT-LLVKDONJSA-N 216.284 1.699 0 40 BDAB in-vitro CCCCC(=O)Nc1cccn2ncnc12 3052474 PVBKJFDXXZWLNX-UHFFFAOYSA-N 218.260 1.858 0 40 BDAB COc1ccc(CN[C@H](C)C(=O)O)cc1 2035227 DVWKAPURRINTQG-MRVPVSSYSA-N 209.245 1.258 0 40 BDAB in-vitro CCN[C@@H](C)C(=O)Nc1ccc(C)cc1 3327350 NWIGWRRGIBDVBP-JTQLQIEISA-N 206.289 1.932 0 40 BDAB in-vitro Cc1ccn2ncc(C(=O)N(C)C3CC3)c2n1 69397715 HHDUKDQOXFVFPY-UHFFFAOYSA-N 230.271 1.272 0 40 BDAB COc1cccc(CNC(=O)[C@H]2CCCO2)c1 12988273 AGBKJAUWPKYKNV-GFCCVEGCSA-N 235.283 1.490 0 40 BDAB Cc1occc1C(=O)N1CCN2CCC[C@@H]2C1 27932080 LCGHQHYUZCHXLG-LLVKDONJSA-N 234.299 1.508 0 40 BDAB O=C(N[C@@H]1CCCc2ccccc21)c1cnn[nH]1 48889175 SAOQGIZMLRYCIS-LLVKDONJSA-N 242.282 1.612 0 40 BDAB CC(C)CCNc1ncnc2[nH]ncc12 3953840 DDGRELYEXVSKCZ-UHFFFAOYSA-N 205.265 1.811 0 40 BDAB biogenic,in-vitro N[C@@H]1CCN(c2ccccc2C(F)(F)F)C1=O 49647280 LHMSGEZKVCWWNW-MRVPVSSYSA-N 244.216 1.769 0 40 BDAB in-vitro Cc1ccc([C@@H](C)NC(=O)c2cnsn2)o1 65513504 QRJHFLLYWWUFPB-SSDOTTSWSA-N 237.284 1.931 0 40 BDAB CC(=O)N[C@H]1CCN(C)[C@@H]2CCCC[C@@H]12 4593288 NEJWOOYTADGXMH-SDDRHHMPSA-N 210.321 1.385 0 40 BDAB CC(C)CNC(=O)N[C@H](CC(C)C)C(=O)O 5428862 MZMUKISMJUPIQP-SECBINFHSA-N 230.308 1.441 0 40 BDAB CN1CCN(c2ccc(Cl)cn2)CC1 66868467 KVURYGYPHIBKRM-UHFFFAOYSA-N 211.696 1.487 0 40 BDAB c1cncc(CNC[C@@H]2CN(C3CC3)CCO2)c1 69590039 AESLNEAQYQLLJH-CQSZACIVSA-N 247.342 1.034 0 40 BDAB CCOC(=O)N1CCC(CC(=O)O)CC1 86573234 JQQIPOUMZBPLJY-UHFFFAOYSA-N 215.249 1.330 0 40 BDAB c1cnn(C[C@@H]2CCCN2C[C@@H]2CCCCO2)c1 71875417 YMUZQQRZFXONHJ-KBPBESRZSA-N 249.358 1.917 0 40 BDAB Nc1ccc2nnc(-c3ccccc3)n2c1 19753827 HFIXPRQLZIKBGX-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB in-vitro CN(CCOCC1CC1)C(=O)NCC1CCC1 87036424 JQEIXYJIZHZIIW-UHFFFAOYSA-N 240.347 1.855 0 40 BDAB CN(CCO)c1ncnc2c1oc1ccccc12 9885070 KWGGVNNWLOZAJG-UHFFFAOYSA-N 243.266 1.805 0 40 BDAB C/C=C/CS(=O)(=O)Cc1csc(C)n1 78527180 OFZAHYCNFXNZFY-ONEGZZNKSA-N 231.342 1.942 0 40 BDAB O=C(O)CCC(=O)c1ccc(Cl)cn1 87286405 MVSPSHRIDIEPCF-UHFFFAOYSA-N 213.620 1.783 0 40 BDAB in-vitro O=C(Nc1cnccn1)[C@H]1C[C@H]1c1cccnc1 97146311 UOGHBXZNYZZWFK-QWRGUYRKSA-N 240.266 1.614 0 40 BDAB COc1cccc(-c2noc(NC[C@@H](C)O)n2)c1 95403030 UNYOLFKULBVFHC-MRVPVSSYSA-N 249.270 1.538 0 40 BDAB CC(C)[C@@H](C)NCCCCN1CCN(C)CC1 95420254 VWTMHHSJAYPOSU-CQSZACIVSA-N 241.423 1.648 0 40 BDAB CCCOC(=O)CCNC(=O)C=C(C)C 84756666 YXLJDTVAHMKWNR-UHFFFAOYSA-N 213.277 1.412 0 40 BDAB CC(C)NC(=O)c1ccc2cnncc2c1 408981052 YNEPOKUERXFUKG-UHFFFAOYSA-N 215.256 1.768 0 40 BDAB Cc1ccc(NCCNC(=O)C2CCCC2)nn1 36705684 SPGOPNVSHDSQJT-UHFFFAOYSA-N 248.330 1.503 0 40 BDAB CCOc1c(F)ccc(CC(=O)O)c1F 38529954 LVXUUVBVJDEIQZ-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB CCOC(=O)c1cc(OC)c(O)c(OC)c1 2038219 WKUVKFZZCHINKG-UHFFFAOYSA-N 226.228 1.586 0 40 BDAB biogenic,in-vitro CC(C)Cn1nnc2c1C[C@H](C(=O)O)CC2 536948763 REGDFICWYLWJDF-MRVPVSSYSA-N 223.276 1.124 0 40 BDAB CCOC(=O)c1c(C)oc2c1C(=O)CC2 38701055 BIKCTZGLAWADQJ-UHFFFAOYSA-N 208.213 1.894 0 40 BDAB CC(C)N(CCO)[C@H](C)c1nccs1 79436085 ZOVCTIRFHIFLAW-SECBINFHSA-N 214.334 1.907 0 40 BDAB O=c1oc(=O)n(-c2ccccc2)c2ncccc12 34624254 DYAATSZZCAOJLG-UHFFFAOYSA-N 240.218 1.339 0 40 BDAB Cn1c(=O)cc(-c2ccncc2)[nH]c1=S 34485154 MXLBEFRKZYPNQP-UHFFFAOYSA-N 219.269 1.505 0 40 BDAB CC(=O)N1CCC(O)(c2cccnc2F)CC1 72398106 OLIDXOFPYYRZMF-UHFFFAOYSA-N 238.262 1.051 0 40 BDAB CCOc1cc(N2CCC[C@@H](CN)C2)ncn1 79439867 FSHHFKCRFKWKOY-JTQLQIEISA-N 236.319 1.050 0 40 BDAB CC(=O)N1CCN([C@H]2CCc3ccccc32)CC1 49719853 DZHRQJKNAGNSMD-HNNXBMFYSA-N 244.338 1.838 0 40 BDAB Cc1cc(N)c2ccc(C(=O)O)nc2c1F 85399928 YIXRAKYUDYAJOY-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB CC(=O)c1ccc([C@@H]2CNC(=O)C2)cc1C 199776880 TWDNIQNAWTXJKE-NSHDSACASA-N 217.268 1.801 0 40 BDAB Cc1cc(CN(C)C(=O)c2ccco2)no1 40087880 WUAAZKKDCKFAGU-UHFFFAOYSA-N 220.228 1.848 0 40 BDAB CCONC(=O)c1n[nH]c2ccccc12 12603053 FTOVYSKGKNCLNR-UHFFFAOYSA-N 205.217 1.244 0 40 BDAB COC(=O)N[C@@H]1CCN(c2ccccc2)C1 82254776 HQWVTHSUDXWEIU-SNVBAGLBSA-N 220.272 1.621 0 40 BDAB CCC/C=C1\OC(=O)C2=C1CC[C@@H](O)[C@@H]2OC 40935059 XJEUNELMMQEXLN-ZGQZAACMSA-N 238.283 1.694 0 40 BDAB biogenic,in-vitro COC(=O)c1c[nH]c2nccc(C=O)c12 44712611 GMDYFQFUCHAYQW-UHFFFAOYSA-N 204.185 1.162 0 40 BDAB O=C(O)C1(O)CCC(C(F)(F)F)CC1 82862677 ADXZMNUYOZBCHQ-UHFFFAOYSA-N 212.167 1.555 0 40 BDAB CS(=O)(=O)c1cccc(C2(CN)CCC2)c1 83133721 XOCWFVUNGNDBBW-UHFFFAOYSA-N 239.340 1.471 0 40 BDAB CS[C@@H](C)C(=O)Nc1cc(C)on1 43006939 OZUWKKWJPBNVQA-LURJTMIESA-N 200.263 1.673 0 40 BDAB CC(C)c1nn2c(c1C(=O)O)OCCC2 225809584 BMYFVYDHOHOWRR-UHFFFAOYSA-N 210.233 1.487 0 40 BDAB COC(=O)[C@H](C)N1CCC(C(F)(F)F)CC1 83889909 VDDMRJNFRLZOGN-ZETCQYMHSA-N 239.237 1.822 0 40 BDAB COCCO[C@H]1CCCN(C2CCC2)C1 194739958 DLEOGHKETMJCHM-LBPRGKRZSA-N 213.321 1.666 0 40 BDAB N[C@@H]1CCN(c2cc(C3CC3)nc(C3CC3)n2)C1 96517002 UUSMPJPFXRDPOK-LLVKDONJSA-N 244.342 1.769 0 40 BDAB CCOC(=O)c1c(N)oc2cccnc12 5610285 BNJKQUXCFXYJJW-UHFFFAOYSA-N 206.201 1.587 0 40 BDAB in-vitro CNCCN1CCN(C2CCCCC2)CC1 96523953 GOYFPVRIKWIALU-UHFFFAOYSA-N 225.380 1.156 0 40 BDAB O=C1NC[C@H](CSc2cccs2)O1 98010320 KZTWLIXIRNFRRH-ZCFIWIBFSA-N 215.299 1.949 0 40 BDAB C[C@H]1CC[C@@H](C(N)=O)CN1c1ncccc1F 97104561 OTZNMLSNEGNWIE-DTWKUNHWSA-N 237.278 1.311 0 40 BDAB O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)S 247655554 PDSKMLNYBSZYBN-VWDOSNQTSA-N 200.259 1.190 0 40 BDAB OCCNCc1cnn(C2CCCC2)c1 256054484 WMNGQXCOMIXVHU-UHFFFAOYSA-N 209.293 1.080 0 40 BDAB Nc1cccc(N2CCC[C@H](C(=O)O)C2=O)c1 256055114 ZGTQVFXJQXPAJA-JTQLQIEISA-N 234.255 1.096 0 40 BDAB Nc1ncnc2nc([C@H]3CCCCN3)ccc12 257280297 OKIMFEIOKFXIBT-SECBINFHSA-N 229.287 1.422 0 40 BDAB CCn1nccc1CNCc1c(C)cnn1CC 256052417 NEVQFNNRMXDEJG-UHFFFAOYSA-N 247.346 1.718 0 40 BDAB Cn1nc(-c2ccccc2O)c(C(=O)O)c1N 250831850 BJOWDZJDZAXLQV-UHFFFAOYSA-N 233.227 1.073 0 40 BDAB CN(C)CCSc1nnc(S)s1 19897774 FBPSQQAGVARBNR-UHFFFAOYSA-N 221.376 1.481 0 40 BDAB CC/C=C(\C)C(=O)N[C@H]1CCCC[C@H]1C(N)=O 267307902 MAAQIRSUCHVMQU-FSZCPTMNSA-N 238.331 1.503 0 40 BDAB CC(C)CNC(=O)c1c(N)cnn1C(C)C 685936400 VOODPZQTWROZAH-UHFFFAOYSA-N 224.308 1.432 0 40 BDAB CCc1n[nH]c(S[C@H]2CCCCNC2=O)n1 48425564 PODXQHAXNOPCGC-ZETCQYMHSA-N 240.332 1.128 0 40 BDAB CCCNC(=O)[C@@H](C)Sc1ncc[nH]1 79004732 HJARYKIEGCZODA-SSDOTTSWSA-N 213.306 1.417 0 40 BDAB CC(C)OCCC(=O)Nc1ccc(CO)cc1 95457321 DETKLFLIVYWFNU-UHFFFAOYSA-N 237.299 1.933 0 40 BDAB CC(=O)OCC(O)(C(F)(F)F)C(F)(F)F 38327766 OEZVEQSINRDOBP-UHFFFAOYSA-N 240.099 1.405 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)[C@@H](N2CC(=O)NC2=O)C1 5004569 MLQFECSRCXMRDW-VWYCJHECSA-N 238.331 1.999 0 40 BDAB Cc1nc2ncn(-c3ccccc3)c2c(=O)n1C 13207726 VMORDPAZOBYKIX-UHFFFAOYSA-N 240.266 1.428 0 40 BDAB CC(C)(C)c1nnc(NCc2ccco2)[nH]c1=O 16776988 WTCBKBRTAMACLT-UHFFFAOYSA-N 248.286 1.668 0 40 BDAB CN1CCC(N(C)C[C@@H]2CCCCN2)CC1 19439098 KOQVTDASENOHDO-LBPRGKRZSA-N 225.380 1.155 0 40 BDAB Cc1cccc(N(C)CCNC(=O)C(C)C)n1 158315727 QPRMNVYMXVEQJS-UHFFFAOYSA-N 235.331 1.598 0 40 BDAB Nc1nc(=S)[nH]n1C(=O)c1ccccc1 5602266 IBNWXBHBNKOAKN-UHFFFAOYSA-N 220.257 1.211 0 40 BDAB Cc1cc(C)c(N2N=C(N)CC2=O)c(Cl)c1 6069720 CIBYYNKTGAUUAG-UHFFFAOYSA-N 237.690 1.966 0 40 BDAB CCNC(=O)Nc1cccc([C@H](C)O)c1 16681708 QFKYHRSVQSCYFK-QMMMGPOBSA-N 208.261 1.881 0 40 BDAB Cc1cc(F)cnc1C(=O)N1CCOCC1 1889098152 GOTNJRASPQPRRX-UHFFFAOYSA-N 224.235 1.002 0 40 BDAB CCOC(=O)C[C@@H]1COc2ccccc2N1 21924677 LMUDHTHBENVWHS-SECBINFHSA-N 221.256 1.813 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)C[C@H]1C2 238140079 NJWVSZHCSYPIMS-LPEHRKFASA-N 226.320 1.733 0 40 BDAB in-vitro CNC(=O)CCc1nc(-c2ccc(F)cc2)no1 2380393 UXZUOQOGMQNRAN-UHFFFAOYSA-N 249.245 1.554 0 40 BDAB O=C(O)[C@@H](O)c1cc(F)c(F)cc1F 2383981 KGSNZRPLTBOIQG-ZETCQYMHSA-N 206.119 1.222 0 40 BDAB COc1cc(NC=O)c2ncccc2c1 1595020 DPZKNWQVLDASPZ-UHFFFAOYSA-N 202.213 1.812 0 40 BDAB C[C@@H]1Cn2c(nc3ccccc32)NC1=O 1649410 WGEDKBYCFLUIEM-SSDOTTSWSA-N 201.229 1.625 0 40 BDAB COC1=NS(=O)(=O)[C@H]2CCCCCC[C@H]2O1 1711393 DKRNKMDTXCDBQE-BDAKNGLRSA-N 247.316 1.440 0 40 BDAB NCc1cccn1OCc1ccccc1 1755387 YSSPDOUHAFYXQB-UHFFFAOYSA-N 202.257 1.576 0 40 BDAB COCC(=O)N[C@@H]1CCSc2ccccc21 31792715 NPEFVEATSWMYEE-SNVBAGLBSA-N 237.324 1.986 0 40 BDAB CC(=O)O[C@H]1CC(c2ccccc2)=NO1 347958 VYVLQNWMMRLTQQ-LLVKDONJSA-N 205.213 1.700 0 40 BDAB CC[C@@H](C(=O)O)[S@](=O)c1ccc(C)cc1 40955449 WHZFEMFXJCAZJS-BONVTDFDSA-N 226.297 1.966 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccccc1N 8733408 GRBYMPJDJOWNJV-NSHDSACASA-N 247.342 1.483 0 40 BDAB CN(Cc1cccnc1)C(=O)c1cccn1C 32967267 BFOUYHHCYAWAHB-UHFFFAOYSA-N 229.283 1.692 0 40 BDAB CC[C@@H]([C@H](O)c1ccccc1)S(C)(=O)=O 54930659 NBOCZEUAZRIEBF-WDEREUQCSA-N 228.313 1.543 0 40 BDAB CCc1ccc(-n2nc(C)c(C(=O)O)n2)cc1 9280268 QZTQGHPXUNTUDG-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB C[C@@H]([C@H](O)c1ccccc1)S(C)(=O)=O 54930721 PTOFZNXRDDIFKZ-WPRPVWTQSA-N 214.286 1.153 0 40 BDAB COc1ccc2cc(CCN)c(=O)[nH]c2c1 11980345 FHCZFNMEQQBLRI-UHFFFAOYSA-N 218.256 1.038 0 40 BDAB O=C(CC(=O)C(F)(F)Cl)C(F)(F)F 100041091 ROENNRBHLMUPFZ-UHFFFAOYSA-N 224.512 1.909 0 40 BDAB C[C@]12O[C@]3(C)C4CC1[C@]1(C)O[C@@]4(C)C3C(O)C21 104130554 RZASRCWIRLBRRT-ULUGVXPKSA-N 236.311 1.338 0 40 BDAB COCCC(=O)N1CCCC[C@H]1CCC(=O)O 53731019 WVIKIEMAWQGBKM-JTQLQIEISA-N 243.303 1.269 0 40 BDAB OC[C@@H]1CCCN(Cc2ccc(O)cc2)C1 23114847 XJOLZGNBOXJMQY-GFCCVEGCSA-N 221.300 1.597 0 40 BDAB COCc1ccccc1C(=O)N[C@@H](C)C(=O)O 37434696 WUANBNIPKPUNEB-QMMMGPOBSA-N 237.255 1.036 0 40 BDAB CNC(=O)COc1cc(C)ccc1Cl 23995002 HZLFDTQWWOZVDD-UHFFFAOYSA-N 213.664 1.773 0 40 BDAB O=C(NCc1ccccc1F)n1ccnc1 12481116 VXKLIUTYOKEPNI-UHFFFAOYSA-N 219.219 1.780 0 40 BDAB Cc1cc(C(=O)O)ccc1-n1cnnc1 51332578 KGCCISJYFDKTHH-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CC(=C\c1ccccc1)/C=C1/NC(=S)NC1=O 100931117 OPQKJTOYYQZONP-BIZFVBGRSA-N 244.319 1.978 0 40 BDAB Cc1c(O)c(=O)ccn1C[C@@H]1CCCO1 62318159 ZLWCERMRWWOPLA-VIFPVBQESA-N 209.245 1.041 0 40 BDAB COc1cccc(Cn2nc(C)cc2N)c1 43664076 LZIXUFIHAQXSGF-UHFFFAOYSA-N 217.272 1.831 0 40 BDAB CC[C@H](C)NC(=O)Nc1cccc(C(=O)NC)c1 43690036 KUFSEDCRXHZPPO-VIFPVBQESA-N 249.314 1.966 0 40 BDAB CN1C(=O)C[C@@](C)(C(=O)O)c2cccc(F)c21 62712450 LRURYWQHNSMBRU-GFCCVEGCSA-N 237.230 1.535 0 40 BDAB Cc1cc(NC(=O)COC(=O)C2CCC2)no1 3281043 VEDWZNFTQQRHKO-UHFFFAOYSA-N 238.243 1.265 0 40 BDAB CCCNC(=O)Cc1nc2ccccc2[nH]1 12945974 WPNINEXWXYQDQJ-UHFFFAOYSA-N 217.272 1.632 0 40 BDAB C[C@H]1CN(C(=O)Cc2ccccc2)CCN1 62608755 VZSMILLAQBMCHD-NSHDSACASA-N 218.300 1.049 0 40 BDAB CC(C)Cn1ncc(Cl)c1C(=O)O 20313832 GBIZBLKAIRFKDZ-UHFFFAOYSA-N 202.641 1.891 0 40 BDAB CC(C)N(C)S(=O)(=O)c1ccccc1 70223573 WYDYYRKVNZVVAP-UHFFFAOYSA-N 213.302 1.716 0 40 BDAB CC(C)[C@@H](NC(=O)NCc1ccco1)C(=O)O 8606814 UVBFLUDAJROYHV-SECBINFHSA-N 240.259 1.188 0 40 BDAB O=C(O)CNc1nc(-c2ccccc2)no1 5903036 BQPYPMSJNHNNRJ-UHFFFAOYSA-N 219.200 1.233 0 40 BDAB COc1ccc2c(CN)cc(=O)oc2c1 7650414 JTWMBPZRYBLNNG-UHFFFAOYSA-N 205.213 1.260 0 40 BDAB O=C(c1ccc(F)cc1)N1CCCNCC1 19679941 QKGMEMWFVHNYLR-UHFFFAOYSA-N 222.263 1.261 0 40 BDAB in-vitro CC(C)NC(=O)c1cnn(-c2ccccc2)n1 9645429 INMVFMDDOHBEEV-UHFFFAOYSA-N 230.271 1.406 0 40 BDAB CC(C)C[C@@H](O)CNC(=O)C[C@H]1C=CCC1 89802499 LCBJBCFBXDKXGJ-NWDGAFQWSA-N 225.332 1.866 0 40 BDAB CCNC(=O)c1cc(C)nc(N2CCCC2)n1 72239895 QTXRVQHHMVMTPN-UHFFFAOYSA-N 234.303 1.135 0 40 BDAB Cn1cc(N[C@H](C(N)=O)c2ccccc2)cn1 97059969 BKSUOCKVZQIBCQ-NSHDSACASA-N 230.271 1.059 0 40 BDAB CCOCCCn1c(Cl)cccc1=O 95412843 FEVFRGGQGUOLMK-UHFFFAOYSA-N 215.680 1.928 0 40 BDAB CCOC1CCN(C(=O)C[C@@H]2CCCO2)CC1 84801084 CTFBWWKMAXIJNI-LBPRGKRZSA-N 241.331 1.583 0 40 BDAB CCO[C@H]1C[C@@H](NS(C)(=O)=O)C12CCCC2 98013710 SQCGMMIKZBNNMT-ZJUUUORDSA-N 247.360 1.273 0 40 BDAB COCCn1ccc(NC2CCSCC2)n1 95964965 LEYCLPFHAHLRKE-UHFFFAOYSA-N 241.360 1.837 0 40 BDAB COc1cccc(-c2noc([C@@H]3CCNC3)n2)c1 62119658 CRTGAFLSKNGCCF-SNVBAGLBSA-N 245.282 1.822 0 40 BDAB Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N 218714813 JJCHSEXBCZNRTP-UHFFFAOYSA-N 229.243 1.033 0 40 BDAB CCN(CCN)C1CCC(N(C)C)CC1 79406235 IAQUTXYNYZIKAY-UHFFFAOYSA-N 213.369 1.140 0 40 BDAB N[C@H]1c2ccc(Br)cc2C[C@H]1O 72406692 YZIMVSYYLNJRLQ-BDAKNGLRSA-N 228.089 1.366 0 40 BDAB C[C@@](F)(C(F)F)[C@](F)(C(=O)O)N(F)F 71606600 PTLIJFYEFDUQGQ-UHNVWZDZSA-N 225.088 1.801 0 40 BDAB Cc1cc(=O)c2cc(CC(=O)O)ccc2[nH]1 217772460 YZXYSYBVODTHAX-UHFFFAOYSA-N 217.224 1.464 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccc(N(C)C)nc1 72212590 DWYRYAFGZSIYTQ-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB Cn1nc(C(F)(F)F)c2c1CNCC2 39105401 MOQGQGWZDSFFJM-UHFFFAOYSA-N 205.183 1.085 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)NC(C)=O 33019211 KQKNAYSEKNMBKD-MWLCHTKSSA-N 226.320 1.302 0 40 BDAB CN1CCC[C@H](NC2CCSCC2)C1 40672741 WMTDYWOKJRZSIB-NSHDSACASA-N 214.378 1.566 0 40 BDAB CCCn1cc(C[C@@H]2C[C@@H]2C(=O)O)cn1 217826415 QJARVDRCTQQMPX-ZJUUUORDSA-N 208.261 1.556 0 40 BDAB CSc1nccc(N2CCC(N)CC2)n1 72203043 LTUKBAHBQVEGQF-UHFFFAOYSA-N 224.333 1.126 0 40 BDAB CNC(=O)[C@@]1(CCCc2cccnc2)CCCN1 72344200 FFCSMHAZEKFJSJ-CQSZACIVSA-N 247.342 1.273 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2CCOC2)cc1 74938189 LSOCCBCGJYSBKS-NSHDSACASA-N 226.297 1.558 0 40 BDAB Cc1ccc(-n2ncc3c(C)n[nH]c(=O)c32)cc1 670727784 ILGPBORSVWLHTF-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB Cc1cc(N[C@H](C)C(=O)O)c(C)cc1N 223780376 IHGVKNOAUCFTHF-MRVPVSSYSA-N 208.261 1.771 0 40 BDAB CNC(=O)c1cc2cccc(C)c2oc1=O 226033983 RITSKZGLUIKYIY-UHFFFAOYSA-N 217.224 1.461 0 40 BDAB CCNC(=O)NCc1nccn1CC(C)C 80600518 ZYBJAOKFHPLQRT-UHFFFAOYSA-N 224.308 1.358 0 40 BDAB CNC(=O)CCOc1nn(C)c2ccccc12 226865040 LFNFARCWJCBJDT-UHFFFAOYSA-N 233.271 1.088 0 40 BDAB COC(=O)c1c(OC)cc(C)nc1Cl 238325444 RWLBBYFFJICSIY-UHFFFAOYSA-N 215.636 1.839 0 40 BDAB CCNC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1 95426034 QBSWZOXPFKJZMY-ONGXEEELSA-N 244.360 1.360 0 40 BDAB CCNc1ccnc(OC[C@@H]2CCCNC2)n1 91351861 WIESPNULHXJPJD-SNVBAGLBSA-N 236.319 1.287 0 40 BDAB COC(=O)Cn1ccc2c(Cl)nccc21 95836954 VJHNVFZIBPPPAF-UHFFFAOYSA-N 224.647 1.863 0 40 BDAB Nc1cnn(CCO)c1-c1ccccc1Cl 96527551 APHITBSLXWAXAQ-UHFFFAOYSA-N 237.690 1.778 0 40 BDAB CC(C)c1ccc2c(n1)NC(=O)[C@H](N)C2 242722932 XYLSGRXGMDFIQO-MRVPVSSYSA-N 205.261 1.027 0 40 BDAB CCn1cc(NCc2c(C)cnn2C)cn1 256051627 JYBQTAQIRVZQIJ-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB O=C(c1c[nH]cn1)N1CC[C@H]2NCCCC[C@@H]2C1 257325178 WRUQDSCBNJKMAA-GHMZBOCLSA-N 248.330 1.014 0 40 BDAB O=C(NCC1CC1)c1ccc2nccnc2c1 298160879 FKEGPJRSSJTBRY-UHFFFAOYSA-N 227.267 1.770 0 40 BDAB CN1C(=O)CC[C@@]12CCCN(CC1CC1)CC2 585100531 MMINCPIHVJDQAC-CQSZACIVSA-N 236.359 1.873 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 45869871 XXZMNQDFXCNIRT-GHMZBOCLSA-N 240.347 1.406 0 40 BDAB C[C@H](N[C@H](C)C(N)=O)c1cccc(F)c1 35138846 CVTKIOHIGNNRSY-JGVFFNPUSA-N 210.252 1.350 0 40 BDAB O=C(NCC1CC1)c1ccc2c(c1)OCCCO2 57561400 LAWGWYIJDDHJNE-UHFFFAOYSA-N 247.294 1.988 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)[C@H](C)c1nccs1 79436402 JFWUQFSBTOCEMI-BDAKNGLRSA-N 241.360 1.646 0 40 BDAB Cc1cc(C(=O)N2C[C@@H]3C[C@]3(N)C2)c(C)o1 96082173 HXMMFNOTPNBNPV-CABZTGNLSA-N 220.272 1.070 0 40 BDAB C[C@@]1(CO)CCC[C@H]1Nc1ncccn1 96427245 KNLFRABJMLQVAM-KOLCDFICSA-N 207.277 1.440 0 40 BDAB C[C@H](NC(=O)NC1CCC1)C(C)(F)F 306709127 UQHXLHZIPOPYNK-LURJTMIESA-N 206.236 1.882 0 40 BDAB CN1CCN(c2nc3cnccc3s2)CC1 618255575 FSQDYSUTHDDYJY-UHFFFAOYSA-N 234.328 1.443 0 40 BDAB COc1cc(C(F)(F)F)cnc1C=O 238337315 QNYIYWJILAOCSS-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB C[C@@H](Nc1ccc(Cl)cc1C(=O)O)C(=O)O 17021299 BGSTVHUNEJAPRS-RXMQYKEDSA-N 243.646 1.923 0 40 BDAB Cc1ccccc1CC(=O)N1CCC[C@H](O)C1 32721970 RHNOKBUYVXDRAR-ZDUSSCGKSA-N 233.311 1.521 0 40 BDAB CC(C)(C)OC(=O)c1cc(N)ccc1O 34076791 LLDXDSXJOWWPME-UHFFFAOYSA-N 209.245 1.930 0 40 BDAB in-vitro O=C(O)CN1CCC[C@@H]1CCCn1cccn1 12398667 OTDJBRBGMZSGAU-LLVKDONJSA-N 237.303 1.212 0 40 BDAB CNC(=S)c1nc2ccccc2nc1C 16265113 LLFVRYSGMRPNQX-UHFFFAOYSA-N 217.297 1.833 0 40 BDAB CC[C@@H](C)NC(=O)COc1cccc(C=O)c1 19519084 KNFLRJSLASTDAP-SNVBAGLBSA-N 235.283 1.793 0 40 BDAB CC(=O)N1CCC[C@@H](c2ccncn2)C1 19695371 PIRITUUTKAIFHB-SNVBAGLBSA-N 205.261 1.203 0 40 BDAB COCC(=O)N1CCC[C@@H](c2ccc(C)cn2)C1 19695495 NNXBQTSPVGQVTQ-GFCCVEGCSA-N 248.326 1.742 0 40 BDAB CC(C)[C@]1(c2ccccc2)NC(=O)NC1=O 2043053 QMVMUGBHMIUWDL-GFCCVEGCSA-N 218.256 1.377 0 40 BDAB C[C@H](OC(=O)/C=C/c1ccccc1)C(N)=O 6013184 RPSSIJLLDQTHMP-FLOXNTQESA-N 219.240 1.117 0 40 BDAB O=C(c1ncccc1O)N1CCCCC1 1872280 LSEHTNHVLNXOKW-UHFFFAOYSA-N 206.245 1.413 0 40 BDAB CCCC[C@H](CC)C1OCC(O)CO1 1599397 KTDOCHWZNXJZHB-WHXUTIOJSA-N 202.294 1.937 0 40 BDAB COc1ccccc1C(=O)[C@H](C)NC(C)=O 585150688 MJERPXQMJPLVCJ-QMMMGPOBSA-N 221.256 1.403 0 40 BDAB CCCN1Cc2ccccc2C[C@@H]1C(=O)NC 47851585 XSBDXKDGYCEIEQ-CYBMUJFWSA-N 232.327 1.569 0 40 BDAB Cn1c(-c2nonc2N)nc2cc(Cl)ccc21 55163404 CXFGPPRXELLJNU-UHFFFAOYSA-N 249.661 1.859 0 40 BDAB O=C(NC[C@H]1CCCO1)c1ccncc1F 78057187 WLHDSVHGBWUCTH-MRVPVSSYSA-N 224.235 1.130 0 40 BDAB CC1CCC(CC(=O)O)(C(=O)O)CC1 1651951 GTQIKPOXUMNLOC-UHFFFAOYSA-N 200.234 1.742 0 40 BDAB CCCC[C@H](S[C@@H](CC)C(N)=O)C(=O)O 1751573 AJRUWQZWPMYYGR-YUMQZZPRSA-N 233.333 1.627 0 40 BDAB Cc1cc(NC(=O)CS[C@H](C)[C@H](C)O)on1 79068771 OQUYDAXHGUPCNR-JGVFFNPUSA-N 244.316 1.424 0 40 BDAB CN(C(=O)c1ccc(C(=O)O)nc1)C1CCCC1 35185958 IKFKMOZWYRUYRO-UHFFFAOYSA-N 248.282 1.794 0 40 BDAB O=c1[nH]cnc2c1cnn2C1CCCCC1 3852607 OTYWXKVDHFYHOS-UHFFFAOYSA-N 218.260 1.625 0 40 BDAB O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)N1CCCCC1 104184098 HLXNUEBLPVNHKS-HGCLJGPKSA-N 249.310 1.197 0 40 BDAB CN(C)C(=O)CN1CCc2sccc2C1 58392031 ZRHOSOWTMMBGOA-UHFFFAOYSA-N 224.329 1.194 0 40 BDAB COc1cccc(NC(=O)N(C)[C@@H](C)CO)c1 89901480 DKDAPHQSOPUFOD-VIFPVBQESA-N 238.287 1.540 0 40 BDAB CCC1(CC)C(=O)N[C@@H]1Oc1cccnc1 60314990 DXHRZUNKMISPPU-LLVKDONJSA-N 220.272 1.723 0 40 BDAB Cc1ccc(S(=O)(=O)N2CCSC2)cc1 2696756 GXAOBQFXMFHUPZ-UHFFFAOYSA-N 243.353 1.690 0 40 BDAB O=C1C[C@@H]2CC[C@H](C1)N2C[C@H]1CCCO1 54602956 KXTBITIYTIQPMO-JFGNBEQYSA-N 209.289 1.361 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1 62619112 WDVBCUPJKFNTEH-SECBINFHSA-N 238.718 1.774 0 40 BDAB Nc1cccc(C(=O)NC2CCCC2)c1 20192994 CTMAHJOQYULGEB-UHFFFAOYSA-N 204.273 1.941 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1ccc2c(c1)CCO2 69272666 VXWFOLIHGLQXLJ-WDEREUQCSA-N 233.267 1.009 0 40 BDAB CCCc1noc(CCC(=O)N(C)C)n1 65539917 WOKXXQRWJLSJCU-UHFFFAOYSA-N 211.265 1.043 0 40 BDAB O=C(COC(=O)C1CCC1)NCc1ccccc1 5507511 AZUJAGSRLGQCLM-UHFFFAOYSA-N 247.294 1.646 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)OC1CCCC1 71843894 ACJCWESSMFSMIZ-KOLCDFICSA-N 239.315 1.635 0 40 BDAB COC(=O)CNC(=S)c1ccccc1 95830618 JKDQIMNAVHVAHQ-UHFFFAOYSA-N 209.270 1.125 0 40 BDAB CC(=O)O[C@@H](C(=O)O)c1ccc(F)cc1 8156619 HVZBWPDTXDTEAK-SECBINFHSA-N 212.176 1.515 0 40 BDAB C[C@@H]1CC[C@H](C(N)=O)CN1CCc1ccncc1 69771942 ZKWVYCKUMQPJEW-YPMHNXCESA-N 247.342 1.210 0 40 BDAB O=C1COc2cc(N[C@H]3CCCOC3)ccc2N1 97113756 ZGRJYOYYZUWNLJ-JTQLQIEISA-N 248.282 1.608 0 40 BDAB CCC1(O)CCN(c2ncccc2F)CC1 84487997 NPKMKDQEGYKZSI-UHFFFAOYSA-N 224.279 1.962 0 40 BDAB Fc1ccc(-c2ncnc3c2CCNCC3)cc1 306141377 VTSBXQGSPIHHIE-UHFFFAOYSA-N 243.285 1.971 0 40 BDAB CCn1cc(NC(=O)[C@H](C)n2cccn2)cn1 65612537 MTOYDGLAWVWYQC-VIFPVBQESA-N 233.275 1.299 0 40 BDAB Cc1ccc(C(=O)NCCc2cncn2C)o1 121327152 UGXJOLBFEZDETD-UHFFFAOYSA-N 233.271 1.294 0 40 BDAB CCCNC(=O)c1cc(C(F)(F)F)nn1C 32648092 KODCYXJKRCCAON-UHFFFAOYSA-N 235.209 1.579 0 40 BDAB Nc1cc(C(=O)Nc2ccc(F)cc2)[nH]n1 70646823 FSVZPDOBIHASIF-UHFFFAOYSA-N 220.207 1.383 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@@H]2CN 217123536 HOSIZOAXTYSGFP-MXWKQRLJSA-N 240.347 1.981 0 40 BDAB CN1CCC[C@@H](Cc2cc(N(C)C)ncn2)C1 72381289 BGOROEKWRGCGHK-NSHDSACASA-N 234.347 1.427 0 40 BDAB COC(=O)Cn1cnc(Cl)c1Cl 36047658 RFCZCRJMGOZVDG-UHFFFAOYSA-N 209.032 1.363 0 40 BDAB CCNCc1ccc(Br)nc1 72194557 BFLXSKZTPUZOCG-UHFFFAOYSA-N 215.094 1.954 0 40 BDAB COC(=O)/C(=C/c1ccc(C)o1)CC(=O)O 71617241 ILKHAVFRYUMXOQ-VMPITWQZSA-N 224.212 1.619 0 40 BDAB O[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 216808306 QMCKKUCKZKOOOF-YPMHNXCESA-N 203.285 1.741 0 40 BDAB O=C1NCCCC[C@@H]1Sc1ccccn1 10990240 YMOZWZXFXBGPCS-VIFPVBQESA-N 222.313 1.842 0 40 BDAB CC(C)N1CCN(CCCCCCN)CC1 36190236 ZVZZARITUHLCNK-UHFFFAOYSA-N 227.396 1.532 0 40 BDAB CCOC(=O)c1c[nH]c2c(c1=O)C(=O)CCC2 39322411 TWWYDAMKOZTNLB-UHFFFAOYSA-N 235.239 1.071 0 40 BDAB COc1ccc(OC)c([C@H]2CCCN2C=O)c1 72221870 DYGPLQAIQKJORD-GFCCVEGCSA-N 235.283 1.997 0 40 BDAB COc1cc(CNC(=O)NCC2CC2)ccn1 45126215 UJLGSMQUSJQSIH-UHFFFAOYSA-N 235.287 1.299 0 40 BDAB CSc1nccc(N[C@H]2CCCC[C@H]2N)n1 79439885 YYXYPLGLBMENEP-BDAKNGLRSA-N 238.360 1.880 0 40 BDAB C[C@H]1CN(C(=O)N[C@@H]2CCC[C@H]2C)C[C@@H](C)O1 78519912 YPOIGPYCGQRJKZ-WISYIIOYSA-N 240.347 1.994 0 40 BDAB COCc1nc(CC(C)(C)C)cc(=O)[nH]1 72209940 MHHIQVIZTNLMLO-UHFFFAOYSA-N 210.277 1.505 0 40 BDAB CN(C)C(=O)Cc1ccc2c(c1)OCO2 34431116 FZPDHUFKEUTLIL-UHFFFAOYSA-N 207.229 1.046 0 40 BDAB CC(=O)N1CCO[C@H](c2ccc(N(C)C)cn2)C1 72381513 XXCSCABDXMHXMV-ZDUSSCGKSA-N 249.314 1.067 0 40 BDAB Cc1ccccc1OCC(=O)Nc1cn[nH]c1 35237628 CSNRCYCEZGHGRX-UHFFFAOYSA-N 231.255 1.736 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CC[C@@H]1CC2=O 217897486 RPUFVAFRGVIQJT-MRTMQBJTSA-N 225.288 1.879 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CCN)[C@H](F)C1 217552877 JEOYTRTYHMXANL-VHSXEESVSA-N 246.326 1.930 0 40 BDAB O=C(O)C1=CCCN(C(=O)C2CCC2)C1 72226956 PVJZWAZUGPXTCL-UHFFFAOYSA-N 209.245 1.030 0 40 BDAB COc1ccc2c(C)c(C(=O)O)c(=O)oc2c1 72220760 POKMINGWSPXHFR-UHFFFAOYSA-N 234.207 1.808 0 40 BDAB CCOC(=O)[C@H](N)Cc1cn(C)c2ccccc12 44339884 VPDDSBCKUAFOIS-GFCCVEGCSA-N 246.310 1.611 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1c(F)cccc1F 133929324 NHBYSHGZGHULCZ-TVQRCGJNSA-N 241.281 1.868 0 40 BDAB NC(=O)Cc1cc(F)c(F)c(F)c1F 199552270 OKHPRZVOZUQFOC-UHFFFAOYSA-N 207.126 1.271 0 40 BDAB C[C@H]1CC[C@H](CN)CN1C(=O)OC(C)(C)C 84237628 XNAMFDCOLGVSON-VHSXEESVSA-N 228.336 1.981 0 40 BDAB CC1CCN(c2ncnc3nccnc23)CC1 227114974 RTNPJMOKRIPTLC-UHFFFAOYSA-N 229.287 1.656 0 40 BDAB CC(C)NCc1cnc(N2CCCC2)nc1 48326640 PBUUOCYOSUMZMU-UHFFFAOYSA-N 220.320 1.575 0 40 BDAB CCOc1ccccc1C[C@H](C(=O)O)N(C)C 41278388 JTLAKKVIROWYOW-LLVKDONJSA-N 237.299 1.643 0 40 BDAB NCCOc1ccc(OC(F)F)cc1 41211468 OTDNAIXZYDEIES-UHFFFAOYSA-N 203.188 1.626 0 40 BDAB COc1ccc2nc(C)c(Br)n2n1 96987730 FHRDIUPGIHSDDW-UHFFFAOYSA-N 242.076 1.809 0 40 BDAB O=C(O)[C@H](Oc1ncccn1)c1ccccc1 144442230 AKFJDRTVIPQSLH-SNVBAGLBSA-N 230.223 1.681 0 40 BDAB CC[C@](Cl)([C@H](O)C(C)(C)C)S(C)(=O)=O 96520640 OOSLMVUCVLWKFT-VXNVDRBHSA-N 242.768 1.783 0 40 BDAB Cc1ccc(CN2CC[C@@H]3NC(=O)C[C@@H]32)s1 96245726 KRRHHNIMYDBJNW-QWRGUYRKSA-N 236.340 1.519 0 40 BDAB c1c[nH]c(Nc2ccc3c(c2)OCCO3)n1 84483737 RVJDBBKTAZZPAH-UHFFFAOYSA-N 217.228 1.925 0 40 BDAB CCOC(=O)c1cc(C)nnc1Cl 95829945 XFJXUFNMEGCFHF-UHFFFAOYSA-N 200.625 1.615 0 40 BDAB CP(C)(=O)c1cccc(F)c1C(=O)O 238414548 YXMOLAOTKMVKJL-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB CC[C@H]([C@@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519491 YCAALZRITURNJR-MNOVXSKESA-N 246.303 1.682 0 40 BDAB Cn1ccc(CNCc2ccc(F)s2)n1 256052897 PCHVRHCYYOTFEM-UHFFFAOYSA-N 225.292 1.911 0 40 BDAB COC(=O)C12CC(c3csc(N)n3)(C1)C2 258830813 HZSXDVBEIWWECX-UHFFFAOYSA-N 224.285 1.320 0 40 BDAB O=C(N[C@@]12CCNC[C@@H]1C2)OCc1ccccc1 260295135 YRLZLFCUGUUHEY-GXTWGEPZSA-N 246.310 1.665 0 40 BDAB CCOC(=O)CSCC(=O)c1ccc[nH]1 34980288 CGWUUUJHJPPOIT-UHFFFAOYSA-N 227.285 1.494 0 40 BDAB Cn1cc(NCc2ccc3c(c2)CCO3)cn1 37363060 WGMUVQABQBIUQH-UHFFFAOYSA-N 229.283 1.967 0 40 BDAB Cc1noc(CNC(=O)c2ccccc2F)n1 38108170 QISZTQGWUFONTF-UHFFFAOYSA-N 235.218 1.447 0 40 BDAB CNC(=O)/C=C/c1ccc(OC)c(F)c1 61471104 YOCGUURECFDBSM-GQCTYLIASA-N 209.220 1.594 0 40 BDAB CCc1onc(C)c1C(=O)NCc1ncc[nH]1 195567429 PFQJIVWOGQELKR-UHFFFAOYSA-N 234.259 1.199 0 40 BDAB c1cn(CCc2ccc3c(c2)CCO3)nn1 195572883 FNHISCIZNCKLGG-UHFFFAOYSA-N 215.256 1.456 0 40 BDAB CC[C@@H](NC(CO)CO)c1ccc(Cl)s1 95968606 WGYCUJNCLIYGIT-MRVPVSSYSA-N 249.763 1.795 0 40 BDAB Cn1cc(CN2CCC(F)(F)CC2)cn1 793354295 ZTLJINRMCOEUOL-UHFFFAOYSA-N 215.247 1.651 0 40 BDAB Cc1nc(NC(=O)c2csnc2C)n[nH]1 97080395 FICMZDMZIWDIMX-UHFFFAOYSA-N 223.261 1.130 0 40 BDAB OC[C@@]12CCC[C@@H]1CN(c1ncccc1F)C2 1888843616 HGMYKKVVMHMSAW-MFKMUULPSA-N 236.290 1.820 0 40 BDAB O=C(O)C(=O)Cc1cccc(C(F)(F)F)c1 19255855 AGRTZGDRXOCMEU-UHFFFAOYSA-N 232.157 1.902 0 40 BDAB Cc1cc(C)c(N2CCOCC2)c(N)c1 22121992 YXBHBKINSRKICM-UHFFFAOYSA-N 206.289 1.722 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cncc(F)c1 164093683 UPMZXJWTWDSAQK-SNVBAGLBSA-N 224.235 1.130 0 40 BDAB Clc1cncc(OC2CCNCC2)n1 42783009 ILHLIZGFBFJFNN-UHFFFAOYSA-N 213.668 1.261 0 40 BDAB in-vitro C[C@H]1CCCCN1C(=O)c1cn(C)nc1N 1548919110 DGFMPZPFWNHGKK-QMMMGPOBSA-N 222.292 1.017 0 40 BDAB C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]1C(=O)O 100778222 OIFCPZGZZQQDNO-XUTVFYLZSA-N 200.234 1.454 0 40 BDAB endogenous,in-man COC(=O)c1cc(OC(C)C)cnc1F 725325887 HGGZHOXOSVUKNY-UHFFFAOYSA-N 213.208 1.795 0 40 BDAB OCc1ccc(OC(F)(F)F)cc1O 238726748 BTFSTIASXCWEEN-UHFFFAOYSA-N 208.135 1.783 0 40 BDAB COCC(=O)NCc1ccc(-c2ccco2)o1 575605101 LCXHMGASWRXFIQ-UHFFFAOYSA-N 235.239 1.802 0 40 BDAB C[S@@](=O)C[C@](O)(c1ccc(F)cc1)C1CC1 5639915 BFKSGFMSFXSVTM-WBMJQRKESA-N 242.315 1.802 0 40 BDAB Cc1ccc(N)cc1N1CCCCS1(=O)=O 11847679 CZVVSKKWSIWPPJ-UHFFFAOYSA-N 240.328 1.507 0 40 BDAB COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1 16216321 DTCXRZSZRPDNEY-CHWSQXEVSA-N 249.310 1.729 0 40 BDAB COc1cccc(C(=O)N2CCC[C@H](CO)C2)c1 19780967 UXVYSKQCMABBIX-NSHDSACASA-N 249.310 1.540 0 40 BDAB CONC(=O)N1CCCC(C)(C)CC1 167071921 QHVHNVYVOAGWIY-UHFFFAOYSA-N 200.282 1.770 0 40 BDAB CSc1nc(C)c(Br)c(N)n1 1621637 ORGSJVUEHATSKH-UHFFFAOYSA-N 234.122 1.852 0 40 BDAB c1ccc(COC[C@@H]2CCCNC2)nc1 14631144 OTBJIKFLWVWNSJ-LLVKDONJSA-N 206.289 1.598 0 40 BDAB in-vitro CCOC(OCC)[C@@H]1CCO[C@@H]1OCC 22637728 DNWIQYGZMJTBKC-ONGXEEELSA-N 218.293 1.785 0 40 BDAB in-vitro CC[C@@H](C)CNCCc1nnc2ccccn12 20128284 WLKKMJKEJURMRP-LLVKDONJSA-N 232.331 1.908 0 40 BDAB Cc1cccc(NC(=O)NCC(=O)NC2CC2)c1 6585215 LBZPDLBHUBGUQM-UHFFFAOYSA-N 247.298 1.395 0 40 BDAB Cn1ccnc1CN1CCC[C@H]2NCCC[C@@]21C 2037784276 JOPVWSWZEPWNKC-OCCSQVGLSA-N 248.374 1.527 0 40 BDAB CN(C)C(=O)CN1CCC[C@@H]1c1ccccn1 72381811 OFCKZHYJKCIHHX-GFCCVEGCSA-N 233.315 1.307 0 40 BDAB CCn1c(O)nc2c(N3CCCC3)ncnc21 2086934222 BEKWBPRQOHSQSZ-UHFFFAOYSA-N 233.275 1.152 0 40 BDAB CCOc1ccc2cc(C(N)=O)c(=O)oc2c1 248541 RREMGRYWZHSOHB-UHFFFAOYSA-N 233.223 1.291 0 40 BDAB c1cc(N2CCNCC2)c2[nH]ccc2c1 13741466 XKDAUEWDPSMDGG-UHFFFAOYSA-N 201.273 1.578 0 40 BDAB in-vitro CO[C@H](C)C(=O)NC[C@@H](C)c1ccccc1 40556084 BRRBBBOFJGAJQM-GHMZBOCLSA-N 221.300 1.941 0 40 BDAB COC(=O)CNC(=O)/C=C/c1ccccc1F 30768672 JCHLEOWFXIMOOL-VOTSOKGWSA-N 237.230 1.128 0 40 BDAB N=C(N)c1ccc(COC2CCOCC2)cc1 40993257 LJXXCYHTMDEPKM-UHFFFAOYSA-N 234.299 1.666 0 40 BDAB CSCCCN1C(=O)C[C@H](C)C1=O 101809702 LHFZNFACKFFXNO-ZETCQYMHSA-N 201.291 1.135 0 40 BDAB CC(C)CC(=O)Nc1ccc(-n2cnnn2)cc1 21789150 UAWFPHLSVXXHHT-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB CC(=O)N1C[C@H](c2ccccc2)O[C@H](C)C1 41421342 OKEZEKZIODUEIN-ZWNOBZJWSA-N 219.284 1.995 0 40 BDAB O=C(Cc1ccccc1)Nc1ncccc1O 22263300 NFEXLQQRQXZCIM-UHFFFAOYSA-N 228.251 1.968 0 40 BDAB COC[C@H](C)NC(=O)c1cc(F)cc(F)c1 28210857 ADLPDTPVXQZWAP-ZETCQYMHSA-N 229.226 1.730 0 40 BDAB C[C@]1(c2ccc(Cl)cc2)OC[C@@H](CO)O1 1641506 IPYOCBWUDXJNGI-MNOVXSKESA-N 228.675 1.920 0 40 BDAB N[C@H](Cc1csc2ccc(F)cc12)C(=O)O 1742439 FWWNUBWVFMRBPE-SECBINFHSA-N 239.271 1.995 0 40 BDAB CCCC[C@H]1SC(C)(C)C(=O)NC1=O 2035587 HIDAKGXOTAXFOG-SSDOTTSWSA-N 215.318 1.713 0 40 BDAB C[C@@H]1[C@H](C(=O)O)CCN1c1ccccc1 96300637 NHNOUTFQKIQWLT-MWLCHTKSSA-N 205.257 1.986 0 40 BDAB in-vitro COC(=O)n1c(=O)sc2ccccc21 383249 WGQORZZLSPFOMR-UHFFFAOYSA-N 209.226 1.678 0 40 BDAB CN(C)Cc1nc(C2(N)CCCCCC2)no1 32628314 XVUSBWZKBJRIGL-UHFFFAOYSA-N 238.335 1.639 0 40 BDAB in-vitro Cc1ccc(C(=O)NCC(=O)OC(C)C)s1 37077175 XXXBQZGJBCAQPF-UHFFFAOYSA-N 241.312 1.738 0 40 BDAB CC(C)N(C)[C@H]1CC[C@H](NCCO)CC1 100178217 JTCDTDLLVHAHFF-TXEJJXNPSA-N 214.353 1.220 0 40 BDAB CC[C@H](C)NC(=O)c1cccc(C(N)=O)c1 23081387 SZBFRQMMVOBLDM-QMMMGPOBSA-N 220.272 1.314 0 40 BDAB Cn1nccc1CNC(=O)C1CCCCC1 2782186 IMVUAAGIFPFJKE-UHFFFAOYSA-N 221.304 1.617 0 40 BDAB c1c2c(nn1C1CCOCC1)C[C@H]1CC[C@H]2N1 110751109 MHOCOXZBRWOYKQ-BXKDBHETSA-N 233.315 1.584 0 40 BDAB O=C(OCC[C@@H]1CCCCN1)C1CCOCC1 42768827 ZLEUALVNBGSONP-LBPRGKRZSA-N 241.331 1.488 0 40 BDAB COc1cc(OC)c2c(c1)[C@H](N)CC2=O 57938483 MZPMAKCQOIFXEH-MRVPVSSYSA-N 207.229 1.290 0 40 BDAB Cc1ccsc1CNC(=O)N1CCOCC1 27345234 ILRRPRODHOMJMX-UHFFFAOYSA-N 240.328 1.598 0 40 BDAB CCCNC(=O)c1n[nH]c2ccccc12 12519513 GDMWNGKRPHLZET-UHFFFAOYSA-N 203.245 1.703 0 40 BDAB Cc1nc2nc(C(F)(F)F)nn2c(O)c1C 9137670 KKSPHDGFCSRWQU-UHFFFAOYSA-N 232.165 1.466 0 40 BDAB O=c1[nH]c(O)c(-c2coc3ccccc23)c(=O)[nH]1 2292870 OQSZFPBFSKOYHT-UHFFFAOYSA-N 244.206 1.182 0 40 BDAB COc1ccc2c3c(cccc13)OC(=O)C2=O 2292423 GMKYQCNACYZPGS-UHFFFAOYSA-N 228.203 1.950 0 40 BDAB biogenic COc1ccccc1NC(=O)NC1CCNCC1 12644905 IPSCJOAQGJISAL-UHFFFAOYSA-N 249.314 1.569 0 40 BDAB O=C(O)CCCC(=O)Nc1ccc2cn[nH]c2c1 12774551 XRNSLQUWCUHZRN-UHFFFAOYSA-N 247.254 1.756 0 40 BDAB CC1CCN([C@@H](C(N)=O)c2ccccc2)CC1 12946805 PMHGSFSYBYGAHH-CYBMUJFWSA-N 232.327 1.945 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)/C=C/c2ccco2)C1 62912922 PFMUCIPBHYHRQZ-MUBLQREKSA-N 249.266 1.616 0 40 BDAB CCn1c(-c2cn(C)nc2C)n[nH]c1=S 6520012 QOPGQRHQPVEPFS-UHFFFAOYSA-N 223.305 1.670 0 40 BDAB CCc1ccc(CNC(C)(CO)CO)cc1 5908626 WVRLGKUABIMLET-UHFFFAOYSA-N 223.316 1.082 0 40 BDAB CN(C)c1ccc(NC(=O)[C@H]2CCCO2)cc1 5930046 QLWHDUZKYUJPGF-GFCCVEGCSA-N 234.299 1.870 0 40 BDAB CC(C)COc1ccc(NC(=O)C(N)=O)cc1 408708556 KCQNGZNWGYWKJH-UHFFFAOYSA-N 236.271 1.145 0 40 BDAB O=C(N[C@@H]1CCSC1)c1ccncc1F 81052736 NJIWGVUWYIGXCB-SSDOTTSWSA-N 226.276 1.456 0 40 BDAB COCCOc1cc(C(=O)O)ccc1OC 19428674 XRFLVLCQQFSYMF-UHFFFAOYSA-N 226.228 1.419 0 40 BDAB CC(C)(C)c1nsc(NCC(=O)O)n1 83650459 FKSQGZTZDYDBJC-UHFFFAOYSA-N 215.278 1.332 0 40 BDAB CCc1ccc(N[C@H](C)C(=O)NC(N)=O)cc1 9364532 BLURUTYSMWKUQQ-MRVPVSSYSA-N 235.287 1.244 0 40 BDAB CCCCOCC(=O)N1CCC[C@@H](CO)C1 89954801 FWLDOPSRWJPLGY-LLVKDONJSA-N 229.320 1.034 0 40 BDAB CC(C)=CCN[C@@H]1CCc2ncnn2C1 75603404 FQAMXFFWHYTSAC-SNVBAGLBSA-N 206.293 1.149 0 40 BDAB COC(=O)[C@H]1NCCC[C@@H]1c1ccccc1 72233183 CZHBNOMJPQYJFW-NEPJUHHUSA-N 219.284 1.695 0 40 BDAB CC(=O)c1c[nH]c(C(=O)NCc2nccs2)c1 72271193 HPKBRHZJJIKHDU-UHFFFAOYSA-N 249.295 1.604 0 40 BDAB COC(=O)[C@]12CCC[C@H]1CN(Cc1cc[nH]n1)C2 97084967 RGCFPWAAAUUQPS-GWCFXTLKSA-N 249.314 1.185 0 40 BDAB Cc1ccc([C@H](C)C(=O)N[C@H](C)C(N)=O)s1 84205230 IWKRAHHIQCFRLV-JGVFFNPUSA-N 240.328 1.150 0 40 BDAB CC(C)n1nnnc1CS[C@H]1CCO[C@@H]1C 95974135 BXZPSWYFQIDEMY-BDAKNGLRSA-N 242.348 1.665 0 40 BDAB COCCCC(=O)Nc1nc2ccccc2n1C 27924003 SHVHGELXPYHPIQ-UHFFFAOYSA-N 247.298 1.938 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccc(F)cc1 70228370 YMRWVCOVDSUESQ-UHFFFAOYSA-N 230.260 1.443 0 40 BDAB NC(=O)CCNc1cccc(C(F)(F)F)c1 36924278 PUNOGOCKHXRMPC-UHFFFAOYSA-N 232.205 1.993 0 40 BDAB COc1ccc(-c2nc[nH]n2)cc1OC 62718986 SKYZICBRARSCCA-UHFFFAOYSA-N 205.217 1.489 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1cccs1 217670925 NSVKEPSAPPWVRX-IUCAKERBSA-N 225.313 1.566 0 40 BDAB O=C(O)c1cnn(-c2ccccn2)c1F 218309269 NAGPZXPUZLUUID-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB CC[C@@](C)(NC[C@@H]1CCCO1)C(=O)OC 30769408 ODBGTFLZFHGRPX-GXSJLCMTSA-N 215.293 1.097 0 40 BDAB CN1CCC(C(=O)N(C)Cc2ccccc2)CC1 74707322 BBJLZARLWSQLAW-UHFFFAOYSA-N 246.354 1.987 0 40 BDAB Nc1cccc2c1CCN2C[C@@H]1CCCO1 70614469 YGDCMIHQWHGAAR-JTQLQIEISA-N 218.300 1.810 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CN1CCO[C@H](CO)C1 215607824 NHPUVPLQMKVLTF-MELADBBJSA-N 239.359 1.672 0 40 BDAB CCOC(=O)CCc1ccncc1C(=O)OC 34117762 BUIFVXUEKSDBLS-UHFFFAOYSA-N 237.255 1.364 0 40 BDAB Cc1cc(N(C)C)ncc1[C@H]1CCCN1 72218663 QIRDENZDHORJOJ-LLVKDONJSA-N 205.305 1.881 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2ccc(F)cc2F)C1 70493213 YBMSJIPUKKLJGJ-QMMMGPOBSA-N 240.253 1.272 0 40 BDAB COC(=O)Cc1ccc2c(c1)c(=O)cc(C)n2C 217775075 VEYXBTKTEMBZHF-UHFFFAOYSA-N 245.278 1.562 0 40 BDAB N[C@H]1CCC[C@@H]1NCc1ccc(F)cc1 218873493 FBZYASFAIZMFDP-RYUDHWBXSA-N 208.280 1.795 0 40 BDAB O=C(OCC[C@H]1CCCNC1)c1cccnc1 42769498 RVWCDJNBAZMHEF-LLVKDONJSA-N 234.299 1.628 0 40 BDAB CN1C[C@@H](CO)[C@H](c2cccc(F)c2)C1 217672449 PMTYDJRHJNLFNW-JQWIXIFHSA-N 209.264 1.463 0 40 BDAB CNc1c(N)cncc1Br 42750178 CEEXBFOWCDXSEN-UHFFFAOYSA-N 202.055 1.468 0 40 BDAB in-vitro Cc1cccc(C2=NNC(S)=NN2)c1 49474194 VZLURJNGSGXCOI-UHFFFAOYSA-N 206.274 1.050 0 40 BDAB Cc1cc(C(=O)OCCCC(N)=O)c(C)o1 83772116 UOJQDEHZZFMEDV-UHFFFAOYSA-N 225.244 1.319 0 40 BDAB N[C@H]1CCCc2n[nH]c(C(F)(F)F)c21 82825931 FOXVBBIJILXKSI-BYPYZUCNSA-N 205.183 1.765 0 40 BDAB Cc1ccc(C(=O)O)c(OC[C@@H]2CCCO2)n1 42784246 LUBBBUOKBZZLOO-VIFPVBQESA-N 237.255 1.646 0 40 BDAB COc1ccc(OC2(C(=O)O)CC2)cc1 85392787 ABFIFXVFVXIAMM-UHFFFAOYSA-N 208.213 1.691 0 40 BDAB CC(=O)N1CCC[C@@H](c2ccc(N)cc2)C1 145652222 CNEVRELEIKQQNJ-GFCCVEGCSA-N 218.300 1.995 0 40 BDAB NCc1cncc(OCC(F)(F)F)c1 143925987 KGFMSUGWLMJDNY-UHFFFAOYSA-N 206.167 1.481 0 40 BDAB O=C(O)COc1ccc2c(c1)C(=O)CC2 238617153 HEFJLDPEECGESW-UHFFFAOYSA-N 206.197 1.279 0 40 BDAB COC(=O)c1cc(F)c(OC)c(F)c1F 97437889 AVYURJDUGGZOFA-UHFFFAOYSA-N 220.146 1.899 0 40 BDAB CCCCN(C)C[C@H](N)CCSC 96523856 XYXCYZPHXHFOHR-SNVBAGLBSA-N 204.383 1.799 0 40 BDAB O=C(c1c(O)cccc1O)c1c(O)cccc1O 95627627 ZAWLNMSXOOVKJF-UHFFFAOYSA-N 246.218 1.740 0 40 BDAB CCC(O)(CC)CNC(=O)c1cc[nH]c1C 267419323 VYWNJMJZVIPRJA-UHFFFAOYSA-N 224.304 1.604 0 40 BDAB CCc1cc(NC(=O)c2cncs2)nn1C 817500659 NUHZQOIVYDWCQF-UHFFFAOYSA-N 236.300 1.691 0 40 BDAB CC(C)C[C@@H](CO)NC(=O)c1cccn1C 40780941 XCIIJGPCIZEZTG-JTQLQIEISA-N 224.304 1.162 0 40 BDAB Cc1nn(CC(=O)OC(C)C)c(C)c1C=O 43446741 COQPMFDTWRVXOK-UHFFFAOYSA-N 224.260 1.264 0 40 BDAB in-vitro CCOC(=O)C(F)(F)CO[C@@H]1CCCCO1 97439039 WBFBXSZZMCPILA-MRVPVSSYSA-N 238.230 1.728 0 40 BDAB COc1ccccc1C(=O)N1CCC[C@@H]1C(=O)O 11890733 DOGQHPZDVLJABB-SNVBAGLBSA-N 249.266 1.384 0 40 BDAB COC(=O)C(Cc1cccs1)C(=O)OC 12359185 PIIHAJHYNTWOAF-UHFFFAOYSA-N 228.269 1.253 0 40 BDAB CCn1nc(C)cc1COCCCC(=O)O 12398873 PTVSEFOWXGKZDL-UHFFFAOYSA-N 226.276 1.593 0 40 BDAB O=C1OCC/C1=C/OC(=O)c1ccccc1 1729985 ZBLWLQPEKHKGIH-NTMALXAHSA-N 218.208 1.674 0 40 BDAB COC(=O)CNC(=O)[C@@H](C)N(C)Cc1ccc(OCc2cccs2)cc1 160234156 IYBXVTBLGOZSSU-SECBINFHSA-N 376.478 2.437 0 40 BDAB CC(=O)c1cc(C(=O)NC2CCCC2)n(C)c1 12896808 RJZWUNPDHUFWTQ-UHFFFAOYSA-N 234.299 1.900 0 40 BDAB CC(C)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 257285283 PGLDKGUCUXEUAE-CHWSQXEVSA-N 239.290 1.658 0 40 BDAB CCOc1ccc(N)cc1C(=O)NC(C)C 20155780 RNRTWMDBDSXGPM-UHFFFAOYSA-N 222.288 1.806 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N[C@H](C)C1CC1 40047695 RAMDSFHXRYZHQU-SSDOTTSWSA-N 221.304 1.565 0 40 BDAB COc1ccccc1CN[C@H]1CCCCNC1=O 20040982 BCQVXRKTDFYRDM-LBPRGKRZSA-N 248.326 1.454 0 40 BDAB O=C(NCCc1ccccn1)c1ccco1 40160954 DJPZXWVTZCFCLO-UHFFFAOYSA-N 216.240 1.647 0 40 BDAB Cc1cc(NCCN)nc(-c2ccccc2O)n1 2307123 ZAGIJQBZAGMVDG-UHFFFAOYSA-N 244.298 1.528 0 40 BDAB COc1cc(OC)cc(C(=O)N2CC2)c1 1755435 PYHVHJOKFBWEOZ-UHFFFAOYSA-N 207.229 1.160 0 40 BDAB CC[C@]1(Cc2ccccc2)SCC(=O)NC1=O 1760310 XIKPBEIHRZZEBM-CYBMUJFWSA-N 249.335 1.768 0 40 BDAB CCCC[C@@H](CC)C(=O)O[C@H](C)C(N)=O 1871153 YTWHORWZTZTBSD-RKDXNWHRSA-N 215.293 1.620 0 40 BDAB Fc1nc(C(F)(F)F)nc(F)c1F 2540464 BRGQXGPRBQQRNM-UHFFFAOYSA-N 202.057 1.913 0 40 BDAB CCC(=O)NC(=S)NCc1ccccc1 106241 YSLFAFPLYOEPCI-UHFFFAOYSA-N 222.313 1.587 0 40 BDAB CC[C@@H](Sc1nccn1CC)C(=O)OC 40487821 KZTQLUWUUYKKNU-MRVPVSSYSA-N 228.317 1.947 0 40 BDAB N[C@H]1CCN(CCOc2ccc(Cl)cc2)C1 50242954 RFZQQVNYGMLHGX-NSHDSACASA-N 240.734 1.752 0 40 BDAB C[C@@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 345783 BVNMEBSCBSVFRO-SCZZXKLOSA-N 219.240 1.577 0 40 BDAB Cc1ccc(S(=O)(=O)NC(C)C)cc1N 11736930 AFVPCNORSDXYBY-UHFFFAOYSA-N 228.317 1.264 0 40 BDAB in-vitro CCOc1ccccc1CN(C)CCC(=O)O 33465962 IBLDUKBPRKPCPO-UHFFFAOYSA-N 237.299 1.992 0 40 BDAB Cc1ccccc1CNCCn1cccn1 42351723 VALRDSYESNUZQW-UHFFFAOYSA-N 215.300 1.981 0 40 BDAB NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 34973279 WBNXYSMSAOEZIF-MRVPVSSYSA-N 235.205 1.404 0 40 BDAB COc1ccccc1NC(=O)c1ccc[nH]c1=O 25444312 LXKJNYURJDVXSW-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB O=C(O)C[C@H]1CC(=O)Nc2ccccc21 57938129 NNHOCNIVPRRFFB-SSDOTTSWSA-N 205.213 1.587 0 40 BDAB Cc1cccc(C(=O)NCCOCCO)c1C 48150522 PFELMDRBPKZDKL-UHFFFAOYSA-N 237.299 1.042 0 40 BDAB CCONC(=O)c1ccc(OC)cc1OC 12787228 ZNQCPNJASNZSCJ-UHFFFAOYSA-N 225.244 1.385 0 40 BDAB O=c1oc2ccccc2n1CN1CCC[C@@H](O)C1 7011854 ABUBXJJPLKQAEB-SNVBAGLBSA-N 248.282 1.009 0 40 BDAB Cc1ccc(C(=O)NC[C@H]2CCCO2)c(O)c1 12973770 MXJLESAVGATOOP-SNVBAGLBSA-N 235.283 1.609 0 40 BDAB CC(C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 12977736 UXDMTXKQIFHRIQ-UHFFFAOYSA-N 246.266 1.051 0 40 BDAB S=C1OCCN1CN1CCc2ccccc2C1 12983884 YIXGDWLPSLMOTK-UHFFFAOYSA-N 248.351 1.619 0 40 BDAB CCC[C@@H](C)NC(=O)C1CCN(C(C)=O)CC1 13017871 NITOBBHAZLCTMP-SNVBAGLBSA-N 240.347 1.550 0 40 BDAB CCN(CC)CC(=O)Nc1ncccc1O 49086681 OXKGFSRQBNPIGU-UHFFFAOYSA-N 223.276 1.068 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O 39094025 VZHAMECIWIQGRU-RQJHMYQMSA-N 217.265 1.620 0 40 BDAB in-vitro CC[C@]1(c2ccc(C)cc2)NC(=O)NC1=O 4205481 WKOXCNOYLNBVMR-GFCCVEGCSA-N 218.256 1.440 0 40 BDAB Cc1ccc(Nc2nc(N)cc(N)n2)cc1 20153937 OZWVOMBDYMJREZ-UHFFFAOYSA-N 215.260 1.693 0 40 BDAB COc1cc(NC(C)=O)ccc1C(C)=O 39426373 KPCQPYBEAUHVGR-UHFFFAOYSA-N 207.229 1.856 0 40 BDAB in-vitro CC(=O)c1c[nH]c(C(=O)NCCC(C)C)c1 14142286 SBUZPCLNLRIRLV-UHFFFAOYSA-N 222.288 1.993 0 40 BDAB CCCn1nccc1CNc1cnn(C)c1 20351016 CLLCPMVHTCWVKN-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB CCN1C(=O)N/C(=C/c2cccc(C)c2)C1=O 4724071 BHLHLFFLGTYYOG-DHZHZOJOSA-N 230.267 1.908 0 40 BDAB Cc1nc(CN2CCc3cncnc3C2)oc1C 69493411 DWMZUZZSDWTPSG-UHFFFAOYSA-N 244.298 1.640 0 40 BDAB CC(=O)c1csc(NC(=O)C[C@@H](C)N)n1 70886109 WLHPULBNCKTMEO-RXMQYKEDSA-N 227.289 1.022 0 40 BDAB CCNCc1cnn(-c2ccccc2)c1 19476128 RGBRYRICPBNDGO-UHFFFAOYSA-N 201.273 1.982 0 40 BDAB N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)O 19507701 ILPKLBNKYRAICX-SSDOTTSWSA-N 249.188 1.540 0 40 BDAB CN(C)c1nccnc1[C@@H]1CCCNC1 19686759 KMKNQPHBGIQUGD-SECBINFHSA-N 206.293 1.010 0 40 BDAB O=C(CN1CCOCC1)Nc1ccccc1F 19902520 GECUJJWAALFROD-UHFFFAOYSA-N 238.262 1.096 0 40 BDAB CC(C)C(=O)NC[C@H](c1ccco1)N(C)C 9481431 KLOJCFNZCLPHSN-SNVBAGLBSA-N 224.304 1.655 0 40 BDAB CCS(=O)(=O)C[C@H](C)N[C@H](C)c1ccco1 89637927 QUEMIDGVIGJMOF-VHSXEESVSA-N 245.344 1.753 0 40 BDAB CC[C@@H](C)NC(=O)N[C@H](CC(C)C)C(=O)O 15996791 GQSHCXPRESFZAS-RKDXNWHRSA-N 230.308 1.583 0 40 BDAB NC(=S)NNc1nc2c(F)cccc2s1 22124981 RPCAFTFBOPXQIQ-UHFFFAOYSA-N 242.304 1.596 0 40 BDAB COc1ncc(N[C@H](C)CC2CC2)cc1C(N)=O 97162288 BCVARDNCJYQRIK-MRVPVSSYSA-N 249.314 1.790 0 40 BDAB COc1ccccc1C[C@@H](OC)C(=O)O 72323958 MKLYBLYBETWWRI-SNVBAGLBSA-N 210.229 1.337 0 40 BDAB biogenic O=C(CC1CCOCC1)N[C@H]1CCCC[C@H]1O 95441376 UOGMUXFUBUJHPK-NWDGAFQWSA-N 241.331 1.223 0 40 BDAB CCSc1ncc(CNCCOC)cn1 62717312 RRBVOWVYDIQDHR-UHFFFAOYSA-N 227.333 1.325 0 40 BDAB CCCNCc1cnc(NCCC)nc1 62717689 PRVBSEACZLBOMR-UHFFFAOYSA-N 208.309 1.798 0 40 BDAB CN(C)CC(=O)N1CCCc2ccccc21 66108590 FIATTZNDRDZMSZ-UHFFFAOYSA-N 218.300 1.527 0 40 BDAB CN[C@@H](C(N)=O)c1cc(Cl)cc(Cl)c1 37869827 DNXDJOWGZCKITP-MRVPVSSYSA-N 233.098 1.739 0 40 BDAB CCCS(=O)(=O)Cc1ccc(C(=O)O)o1 35319956 SVHBLLZYGZKVPN-UHFFFAOYSA-N 232.257 1.303 0 40 BDAB C[C@H](Oc1cc2n(n1)CCCC2)C(=O)O 218300005 QLDHTNIJDLQNLL-ZETCQYMHSA-N 210.233 1.071 0 40 BDAB O=c1cc(O)nc(Nc2nc3ccccc3[nH]2)[nH]1 32197289 RSBZBWFIRVFYFC-UHFFFAOYSA-N 243.226 1.095 0 40 BDAB CCOC(=O)[C@H](CN)[C@H](C(C)C)N(CC)CC 72210495 GBNKWVMMVXFDQT-NEPJUHHUSA-N 244.379 1.491 0 40 BDAB c1cc(C2CN(C3CCCC3)C2)ncn1 72381172 MNPYYFSEODQCGV-UHFFFAOYSA-N 203.289 1.818 0 40 BDAB COc1ncccc1[C@H]1CCCCN1C=O 72211752 WRAICBAWLDPNRZ-LLVKDONJSA-N 220.272 1.774 0 40 BDAB CCC[C@@H](C(=O)O)N1C[C@H](C)O[C@H](C)C1 22122678 TVSGFMYHAZMXDV-AEJSXWLSSA-N 215.293 1.349 0 40 BDAB COc1cc(C(=N)N)cc(Cl)c1OC 37895449 PXAGOBSALZUABR-UHFFFAOYSA-N 214.652 1.641 0 40 BDAB CCOc1ccc(OC)c(CC(=O)O)c1 71455352 TXGVXEXKATVLIN-UHFFFAOYSA-N 210.229 1.721 0 40 BDAB CC(C)(O)c1cnc2cnc(Cl)cn12 215155560 DQWJIRFSBFBJDJ-UHFFFAOYSA-N 211.652 1.610 0 40 BDAB Cc1nc([C@@H]2CCCN(c3ccncn3)C2)no1 72357364 VUYGXJMQIKUJGY-SNVBAGLBSA-N 245.286 1.552 0 40 BDAB COC(=O)c1ccc(C(=O)N2CCC2)cc1 70692553 PUXOBYVATJHYLR-UHFFFAOYSA-N 219.240 1.319 0 40 BDAB OCC1(NC[C@H]2C[C@@H]3C=C[C@@H]2C3)CCOCC1 195537223 MCHHVLUDGJROQR-JHJVBQTASA-N 237.343 1.330 0 40 BDAB COc1ccc(OC)c(C[C@H](OC)C(=O)O)c1 225116376 TXJTWNRGSUTQOY-NSHDSACASA-N 240.255 1.346 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CN1CCNC(=O)CC1 191065665 AWZQQFPZPBDSLH-QWHCGFSZSA-N 236.359 1.801 0 40 BDAB O=C(O)[C@H]1CSCN1Cc1cccs1 40449121 PYKWXZZVBULGFX-MRVPVSSYSA-N 229.326 1.708 0 40 BDAB Nc1ccc([C@H]2CCNC(=O)C2)c(F)c1 199777266 GHKJTFMHKBSIOI-ZETCQYMHSA-N 208.236 1.402 0 40 BDAB CC[C@H](c1ccncc1)N(C)CC(=O)OC 96485814 HCGFXZUTLGIMES-LLVKDONJSA-N 222.288 1.638 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@@H]2CCn3cncc3C2)C1 96785900 ZROCHHQBSUPNDC-VXGBXAGGSA-N 247.342 1.704 0 40 BDAB O=C(O)c1cc(OCCc2ccccc2)n[nH]1 96510755 LFOXLSBWVDSJFY-UHFFFAOYSA-N 232.239 1.729 0 40 BDAB NCCCO[C@H]1CCN(c2ccccc2)C1 96528367 HBAVEYNVXBIQDP-ZDUSSCGKSA-N 220.316 1.631 0 40 BDAB Cc1nn(C(C)C)cc1CNCc1cnn(C)c1 256050718 GFTBAJNDEPZVPE-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CCOC(=O)c1cnc2c(C)nccn12 261507842 MUYXXMOGMFBVSY-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB CCCCc1c(CC)nn2cnnc2c1O 616567929 XQDFURHIKHWDNX-UHFFFAOYSA-N 220.276 1.735 0 40 BDAB CCOC(=O)Cn1ncc2ncnc(Cl)c21 90471222 ACRSGQWULZVSLN-UHFFFAOYSA-N 240.650 1.043 0 40 BDAB CN1CC2(C[C@H](Oc3cccnc3)CS2)C1 585105011 NSEGZWRSURZZNK-NSHDSACASA-N 236.340 1.650 0 40 BDAB CC(C)(O)c1cn(-c2ccccc2)nn1 72155215 RODAHMWLOQOTBW-UHFFFAOYSA-N 203.245 1.495 0 40 BDAB in-vitro Nc1cccc(-c2nc(CO)cs2)c1 95635260 ATLJYEMCIHJKSH-UHFFFAOYSA-N 206.270 1.885 0 40 BDAB in-vitro Sc1nnnn1-c1ccc2c(c1)CCC2 13999082 BIOWEUAQKJRXPL-UHFFFAOYSA-N 218.285 1.440 0 40 BDAB O=C(OCc1ccc2c(c1)OCO2)C1CC1 1730235 NEUQZCSQBYIFLZ-UHFFFAOYSA-N 220.224 1.869 0 40 BDAB CC(=O)c1c(O)c2ccccc2[n+]([O-])c1C 16249290 IYRJBPIPYIHJEO-UHFFFAOYSA-N 217.224 1.690 0 40 BDAB CCCO[C@@H]1CCCN(C(=O)NOC)CC1 166998628 JQDBFYXBQCZGNB-SNVBAGLBSA-N 230.308 1.539 0 40 BDAB COCCCNC(=O)/C=C/c1ccco1 5526496 SPPPYBOWTMXZBX-AATRIKPKSA-N 209.245 1.446 0 40 BDAB CSc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 8091604 HANRRHVOZGQDJV-JXMROGBWSA-N 248.307 1.931 0 40 BDAB COC(=O)c1ccc([C@H]2CSCCN2)cc1 207428294 VYPADCDJLBYQCO-LLVKDONJSA-N 237.324 1.851 0 40 BDAB O=C(CSCCO)Nc1ccc(F)cc1F 35113129 BSKNPWVFLPZHFN-UHFFFAOYSA-N 247.266 1.629 0 40 BDAB CCCC[C@H]1C[C@H](CSC(=N)N)OC1=O 5007624 STORFKBLQPNTLC-JGVFFNPUSA-N 230.333 1.735 0 40 BDAB c1ccc(-c2noc(C3CCNCC3)n2)nc1 19990272 YXLLZKWXHDUTGM-UHFFFAOYSA-N 230.271 1.599 0 40 BDAB COC(=O)c1ccc(P(C)(C)=O)s1 1887618258 FQRWWLQOZIZORX-UHFFFAOYSA-N 218.214 1.783 0 40 BDAB Cc1nnc(CNC(=O)/C=C/c2cccs2)o1 38489125 JMDSRSUZGNTRCY-SNAWJCMRSA-N 249.295 1.769 0 40 BDAB C[C@@H]1COCCN1Cc1ccc(C(N)=O)cc1 26451956 TVKZHAPJTHNKRJ-SNVBAGLBSA-N 234.299 1.006 0 40 BDAB CCn1nccc1CNC(=O)c1ccncc1 28219576 GMWGJNUTWYZSRZ-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB O=C(NCc1ccccc1)C1(O)CCCCC1 79067299 FHLFUGWDPDNLRG-UHFFFAOYSA-N 233.311 1.998 0 40 BDAB Cn1cnc(Nc2ccccc2F)cc1=O 1565521876 CVDQXUOZPWGOEN-UHFFFAOYSA-N 219.219 1.663 0 40 BDAB COC(=O)CCNc1ncnc2ccsc12 30598251 QIVUSXWBPUOWKG-UHFFFAOYSA-N 237.284 1.666 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)no1 408237 VAACXACXOCSPPL-OEIWMXHLSA-N 244.250 1.295 0 40 BDAB Cc1ccc(C2=NN[C@@H](C(=O)O)C2)cc1 1398623 HOZQRLDSYOOAJM-SNVBAGLBSA-N 204.229 1.146 0 40 BDAB COc1cc(CNC2CC2)cc(OC)c1OC 1605433 GGASCKAPMCXICZ-UHFFFAOYSA-N 237.299 1.964 0 40 BDAB CCN(CC)CCSc1nnc(N)s1 1760195 ZKQZEQPKRBMFGB-UHFFFAOYSA-N 232.378 1.554 0 40 BDAB CCOc1ccc([C@@H]2CC(=O)NC2=O)cc1 100652162 WZHOCLCWGGMOLJ-JTQLQIEISA-N 219.240 1.215 0 40 BDAB c1ccc(-n2nnnc2C2CCNCC2)cc1 6746709 BVQPWTCMJPFDLR-UHFFFAOYSA-N 229.287 1.129 0 40 BDAB Cc1ccnc(N2CCC(C(=O)O)CC2)n1 6746552 LIHYEZQZNBZFJB-UHFFFAOYSA-N 221.260 1.086 0 40 BDAB Cc1ccccc1N1C[C@H](C(=O)O)CCC1=O 51602721 CVISNZAZYIATQM-SNVBAGLBSA-N 233.267 1.823 0 40 BDAB in-vitro OC1[C@@H]2COC[C@@H]1CN(Cc1ccccc1)C2 100190043 FCQHVMVLHYLCFT-STQMWFEESA-N 233.311 1.126 0 40 BDAB COC(=O)c1cc(=O)c2cc(C)ccc2o1 2573980 SQNCAMKGCRBIJA-UHFFFAOYSA-N 218.208 1.888 0 40 BDAB O=C1CCC(=O)N1c1ccc2c(c1)OCCO2 2534610 NACBSORSWPTNNS-UHFFFAOYSA-N 233.223 1.111 0 40 BDAB O=C(Cc1ccccc1)NC(=S)NC1CC1 2582409 DRNDYCGUKYWDKY-UHFFFAOYSA-N 234.324 1.382 0 40 BDAB CC(C)CC(=O)Oc1cccc(-n2cnnn2)c1 21798508 ISWJIOCBTYYOIO-UHFFFAOYSA-N 246.270 1.614 0 40 BDAB O=c1cc(O)nc(S)n1-c1ccccc1 100601061 FTDZBGAAIJOKQP-UHFFFAOYSA-N 220.253 1.227 0 40 BDAB Cc1cnn(CCNCc2ccco2)c1 53534670 ILIYZDSBRDNUHS-UHFFFAOYSA-N 205.261 1.574 0 40 BDAB NS(=O)(=O)[C@H]1CCCc2ccccc21 50350202 SRYALXBZLHTHHG-JTQLQIEISA-N 211.286 1.353 0 40 BDAB CCCN(CCC)C(=O)c1ccc(O)nn1 22705768 RNIMBNINVQBTSK-UHFFFAOYSA-N 223.276 1.444 0 40 BDAB O=c1cc(Cc2ccccc2)[nH]cc1O 101861814 JGOOWKFFSLFTFG-UHFFFAOYSA-N 201.225 1.671 0 40 BDAB CCOc1cccc([C@@H]2CNC[C@H]2CO)c1 34927141 NCURIUZGZLBULX-AAEUAGOBSA-N 221.300 1.381 0 40 BDAB CC[C@H](Oc1ccccc1OC)C(=O)O 1733058 LTKVQAXCKIXYLL-QMMMGPOBSA-N 210.229 1.937 0 40 BDAB in-vitro N=C1N=C2N=C[CH-]C=[N+]2Cc2ccccc21 57375723 LGBBYOOJMHKOCL-UHFFFAOYSA-N 210.240 1.254 0 40 BDAB CC(=O)NCCCCCC(=O)N(C)C1CC1 58357364 SHHGTSZFGHAOTA-UHFFFAOYSA-N 226.320 1.304 0 40 BDAB COCc1nsc(N[C@@H](C)[C@@H]2CCCO2)n1 91427137 TVMADVADYUYYMO-YUMQZZPRSA-N 243.332 1.664 0 40 BDAB Cc1ccc(N2C[C@@H](C(=O)N(C)C)CC2=O)cc1 12864926 MXEWHPOBKCTPPH-NSHDSACASA-N 246.310 1.436 0 40 BDAB CC(C)CNC(=O)c1cnn2cccnc12 12953294 CZHLXYQYLNRYAL-UHFFFAOYSA-N 218.260 1.115 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccncc2)[C@@H]1CN 70176107 PEORCEXUPLLNEP-CMPLNLGQSA-N 233.315 1.281 0 40 BDAB CC(C)NC(=O)Cc1ccc2c(c1)OCCO2 13012574 QETKVQGADRLDII-UHFFFAOYSA-N 235.283 1.525 0 40 BDAB CC(C)NC(=O)COc1cccc(C(=O)O)c1 13034321 XOSSNKYBMKNMGV-UHFFFAOYSA-N 237.255 1.288 0 40 BDAB O=C(Nc1cn[nH]c1)N1CCc2ccccc2C1 48960650 DZAKSCKBWYSTEU-UHFFFAOYSA-N 242.282 2.000 0 40 BDAB COC(=O)[C@H]1CC[C@@H](CO)N1Cc1ccccc1 39171540 HIWRGCAJBBTJSU-QWHCGFSZSA-N 249.310 1.185 0 40 BDAB O=C([C@H]1CCCCN1)N1CCCCCC1 4312782 SJIXUAHYLJYDCF-LLVKDONJSA-N 210.321 1.531 0 40 BDAB CN(C)CCOC(=O)c1ccccc1F 4591656 UHVKICKMLDQTOK-UHFFFAOYSA-N 211.236 1.544 0 40 BDAB C[C@@H](NC(=O)[C@H]1CCC(=O)N1)c1ccccc1 4727394 JVGNGXYORDYMPR-MWLCHTKSSA-N 232.283 1.142 0 40 BDAB O=C(O)CCCNC(=O)c1cc2ccccc2[nH]1 8990539 RTGQXDHPJCLUME-UHFFFAOYSA-N 246.266 1.763 0 40 BDAB COc1cccc(CC(=O)N2CCC(N)CC2)c1 19276611 AAUUYHOALYOCGR-UHFFFAOYSA-N 248.326 1.187 0 40 BDAB in-vitro O=C(O)COCc1nc2ccc(Cl)cc2[nH]1 19737140 QLDIWZGKHFMSHT-UHFFFAOYSA-N 240.646 1.818 0 40 BDAB CC(=O)Nc1sccc1C(=O)C[S@@](C)=O 96190523 VQIPJGANXIVDPO-HNNXBMFYSA-N 245.325 1.268 0 40 BDAB CCC(=O)N(C)C1CCN(c2ccccn2)CC1 65622134 FMWBQOPLQRSGLW-UHFFFAOYSA-N 247.342 1.919 0 40 BDAB COCCOc1cccc(Br)n1 69017053 VMBMUWRBVAYXAD-UHFFFAOYSA-N 232.077 1.869 0 40 BDAB in-vitro CC1(C)C(NC(=O)[C@@H]2CCCN2)C1(C)C 86240713 OTHGKSDWUQXVEG-QMMMGPOBSA-N 210.321 1.289 0 40 BDAB CNCc1cc(Br)cn1C 75110474 AMZHJITWFQCLRZ-UHFFFAOYSA-N 203.083 1.507 0 40 BDAB in-vitro C=COCCOC(=O)c1ccc2c(c1)ncn2C 97050204 MRCZJXXEDGKBIB-UHFFFAOYSA-N 246.266 1.890 0 40 BDAB CC[C@@H](N)[C@@H]1CN(Cc2ccccc2)CCO1 75772305 GRAAOXUBCOHRGS-KGLIPLIRSA-N 234.343 1.625 0 40 BDAB in-vitro Cn1cc([C@@H]2OCC[C@H]2CNCC2CC2)cn1 95402030 ATMXUXSTBKTZST-WCQYABFASA-N 235.331 1.497 0 40 BDAB COC(=O)c1ccnc(N2CCSCC2)c1 20230902 PKBDUKGWOJJNRV-UHFFFAOYSA-N 238.312 1.421 0 40 BDAB COc1cccc([C@H]2C[C@@]2(CN)CO)c1 62713379 FUPQJSRJAKHGSY-VXGBXAGGSA-N 207.273 1.120 0 40 BDAB COC(=O)Cc1cc2ccccc2cn1 62701803 SQJJXEWJKQUODW-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB Cc1cc(Br)cnc1NC=O 62701869 FFQZIHKVNJWQDX-UHFFFAOYSA-N 215.050 1.721 0 40 BDAB C[C@H]1CN(C(=O)CCOc2ccccc2)CCO1 36076061 JGCAAHJCDVOKNV-LBPRGKRZSA-N 249.310 1.703 0 40 BDAB CCCC[C@@H](CC)C(=O)OC[C@@H](O)CO 33605490 JPWUIQIFCDAWQX-ZJUUUORDSA-N 218.293 1.099 0 40 BDAB CCN(CC)C(=O)c1cccc2c1C(=O)C2 3848074 RUDJQZNDYGPJSK-UHFFFAOYSA-N 217.268 1.907 0 40 BDAB biogenic Cc1cc(O)nc(Sc2c(C)n[nH]c2C)n1 524733915 CUUFSHCLOXGNNJ-UHFFFAOYSA-N 236.300 1.982 0 40 BDAB CCCCC[C@H](O)C[C@@H](O)CC(=O)O 31159544 WQZRAWSNEARGPQ-DTWKUNHWSA-N 204.266 1.153 0 40 BDAB biogenic,in-vitro CC1=CCC[C@H](C)[C@H]1CN1CCO[C@H](CO)C1 215607719 NHPUVPLQMKVLTF-IHRRRGAJSA-N 239.359 1.672 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)s1 212449671 PURARSDHSLTWJZ-BQBZGAKWSA-N 245.731 1.878 0 40 BDAB O=C1CC[C@@](C(=O)O)(c2ccccc2)CCN1 217637936 KWDQJEHRJDTHFZ-ZDUSSCGKSA-N 233.267 1.309 0 40 BDAB O=S(=O)(O)c1ccc(C(F)(F)F)cn1 34432065 YEKJTZIOYSNLGF-UHFFFAOYSA-N 227.163 1.347 0 40 BDAB COCCN1CC[C@H](c2ccnc(C)n2)C1 72381565 SXCZHZHWVFXRCT-NSHDSACASA-N 221.304 1.221 0 40 BDAB CCc1nc(CNC(=O)c2ccco2)no1 33659301 XBMGVFKGDPDWKM-UHFFFAOYSA-N 221.216 1.155 0 40 BDAB Nc1ccc2[nH]c3c(c2c1)[C@H](C(=O)O)CC3 217911206 AMVBFQLZYPRBOT-SSDOTTSWSA-N 216.240 1.865 0 40 BDAB CCOC(=O)C(F)(F)[S@@](=O)c1ccccc1 34753701 MHKAKYXJUSPELF-MRXNPFEDSA-N 248.250 1.950 0 40 BDAB Cc1ccc(Sc2nnc(C)n2N)c(N)c1 70462239 KJXZUMGSFANNRE-UHFFFAOYSA-N 235.316 1.342 0 40 BDAB CN1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1 23379467 FCXDHLZFPWXAGS-KBPBESRZSA-N 244.338 1.564 0 40 BDAB O=C(O)[C@H]1CCc2cnn(-c3ccccc3)c21 213751531 HRNQUBULBQDVMT-NSHDSACASA-N 228.251 1.987 0 40 BDAB Cc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)on1 71282199 CRAKSNUNNNVEJS-JGVFFNPUSA-N 238.243 1.278 0 40 BDAB CCCS(=O)(=O)Nc1cccc(OC)c1 45929231 YREXKEBZXIDXAN-UHFFFAOYSA-N 229.301 1.847 0 40 BDAB COc1ccc(C)c(NC(=O)C2CCNCC2)c1 83914313 UWKZYTOYMVDKRD-UHFFFAOYSA-N 248.326 1.942 0 40 BDAB CCOC(=O)c1cncc(N2CCOCC2)c1 82717106 YVFUGIJRZGYUOX-UHFFFAOYSA-N 236.271 1.095 0 40 BDAB C[C@H](c1nccs1)N1CCC(N)CC1 43220352 MADQHCCOMNNOEM-MRVPVSSYSA-N 211.334 1.627 0 40 BDAB COc1ccc(C[C@H](OC)C(=O)O)c(OC)c1 221951206 AOWPEQBGKOTZSV-NSHDSACASA-N 240.255 1.346 0 40 BDAB COC(=O)CSc1ccc(-n2cccc2)nn1 40163938 PVLXTJIYKJRPDT-UHFFFAOYSA-N 249.295 1.532 0 40 BDAB O=C(O)c1ccc([C@H]2CCCC2=O)nc1 85400060 BRLHGBVRSNWECN-MRVPVSSYSA-N 205.213 1.616 0 40 BDAB Cc1nnc([C@H]2CCN(C3CCOCC3)C2)o1 49169239 WLQUJXQACNDPAJ-JTQLQIEISA-N 237.303 1.346 0 40 BDAB biogenic,in-vitro COc1ccc(NC(=O)[C@@H]2C[C@@H]2C)c(C)n1 95414205 XVLPICMAYGGBNG-IONNQARKSA-N 220.272 1.993 0 40 BDAB Fc1cncc(-c2noc([C@@H]3CCCN3)n2)c1 95096660 RVMAHWKEJOQJBY-VIFPVBQESA-N 234.234 1.695 0 40 BDAB CC[C@](Cl)([C@H](C)O)S(=O)(=O)CC 96520776 INELHIOZHHOREX-NKWVEPMBSA-N 214.714 1.147 0 40 BDAB CCOP(=O)(OCC)OCCCNO 238300982 SDZJBQQEBQWJRY-UHFFFAOYSA-N 227.197 1.553 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)c1ccnc(O)c1 604940610 VQFGSDBDKPQBHM-VIFPVBQESA-N 224.260 1.129 0 40 BDAB CCn1ccc(CNCCCOC(C)C)n1 256050928 HATMENZUULBPEE-UHFFFAOYSA-N 225.336 1.808 0 40 BDAB Cc1nc(Nc2nccs2)cc(C2CNC2)n1 257271187 MXEVTOINUGHRRM-UHFFFAOYSA-N 247.327 1.672 0 40 BDAB Cc1nccc([C@H]2CCCN2Cc2ncc[nH]2)n1 257321496 WBXVXBDDMUCHIE-GFCCVEGCSA-N 243.314 1.845 0 40 BDAB NC(=O)/C=C\c1ccc(Br)c(N)c1 361633770 LNOXHJFMMSGFLV-RQOWECAXSA-N 241.088 1.530 0 40 BDAB Cc1cnc(CN2CCSC[C@H]2C)[nH]1 628175358 USAYEPJEECLYIG-SECBINFHSA-N 211.334 1.655 0 40 BDAB CC(C)(C)[C@H](O)C[C@@H](CO)NCc1ccco1 283840547 FNHHTAVDDHQMHA-CMPLNLGQSA-N 241.331 1.527 0 40 BDAB COc1ccc(C(=O)COC(C)=O)cc1C 382675380 NYSPKDVEEALJCG-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cn1 95961746 JZOICXDVPSBVFI-GXSJLCMTSA-N 248.282 1.373 0 40 BDAB CN(C)C(=O)c1cccc2c1OCCO2 60154632 MHBGOZYQURUBLF-UHFFFAOYSA-N 207.229 1.160 0 40 BDAB CN(CCOc1ccccc1F)CCC(N)=O 16423016 GBQCTMNSURKPGU-UHFFFAOYSA-N 240.278 1.012 0 40 BDAB NC(=O)C1(NC[C@@H]2CCCCO2)CCCCC1 95410324 ZLYFQNKNNASOBS-NSHDSACASA-N 240.347 1.333 0 40 BDAB CS[C@H](CO)[C@@H](C)Nc1ncccc1F 95972039 YZIMGGZZSKMMPJ-VXNVDRBHSA-N 230.308 1.745 0 40 BDAB Cc1cccc(NC(=O)N2CCC[C@H]2CO)n1 96013088 UGYVBWKMNNTKCH-JTQLQIEISA-N 235.287 1.379 0 40 BDAB O=C1CCC(=O)N1C[C@H]1C[C@H]2CC[C@H]1C2 101264705 ZLGRONYEMIIBEG-LPEHRKFASA-N 207.273 1.572 0 40 BDAB O=C(NCc1ccccc1)[C@@H]1CCCCN1 19411438 RUIZRCVLYKKMLD-LBPRGKRZSA-N 218.300 1.445 0 40 BDAB CC(=O)Nc1nc(C=O)c(Br)s1 2619174 GCMXRINJCZAAQN-UHFFFAOYSA-N 249.089 1.677 0 40 BDAB CC(C)C[C@@](C)(O)[C@@]1(C)OC[C@@H](C)O1 4769147 DWWRLZRKXWCEER-MXWKQRLJSA-N 202.294 1.935 0 40 BDAB COc1ccccc1NC(=O)c1ccn(C)n1 483483 AZFJNVLNKCMPLF-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB Cc1ccc(N(C[C@H](C)O)C[C@@H](C)O)cc1 5160561 JFZVSHAMRZPOPA-TXEJJXNPSA-N 223.316 1.563 0 40 BDAB in-vitro Nc1ccc2nnc(C(F)(F)F)n2c1 19753951 ZSNKSPCMZNODOU-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB CC(C)(C(=O)O)c1ccc(N2CCOCC2)cc1 20269665 QJWDIGPZLDLXPH-UHFFFAOYSA-N 249.310 1.885 0 40 BDAB in-vitro O=C(NC1CCCCCC1)c1ccc(O)nn1 536491 NVQLPKGVZUJTEF-UHFFFAOYSA-N 235.287 1.635 0 40 BDAB CC(C)c1noc(CCC(=O)Nc2cn[nH]c2)n1 30869783 HHTDKCDIKOAXJA-UHFFFAOYSA-N 249.274 1.487 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H]3CC[C@@H](N)[C@H]3C2)cn1 248602825 JIGUSZOSIJAUIY-RWMBFGLXSA-N 245.326 1.199 0 40 BDAB CCN(CC)C(=O)N1CCO[C@H](C)C1 40635438 WRXZXFGUOZZMQV-SECBINFHSA-N 200.282 1.169 0 40 BDAB CC(C)N1C[C@H]2CCN(c3ncccn3)C[C@H]2C1 2055730138 CJDSGTREOFBYSA-OLZOCXBDSA-N 246.358 1.643 0 40 BDAB O=C1c2cccn2C[C@@H]1[C@H](O)c1ccncc1 8435714 HGYHJOGYOJQYNS-ZYHUDNBSSA-N 228.251 1.429 0 40 BDAB C[C@H](C(=O)Nc1ccccc1F)S(C)(=O)=O 40105212 FHENBRJKPSIMAM-SSDOTTSWSA-N 245.275 1.197 0 40 BDAB Cn1c(C(=O)NC2CC2)cc2occc21 36357454 HINYQXZNHXIGPH-UHFFFAOYSA-N 204.229 1.664 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2F)N1 138378 XSVQIJYCIWPGQR-IUCAKERBSA-N 245.250 1.753 0 40 BDAB CC1=NN(C(=O)c2ccncc2)[C@@](C)(O)C1 108481 AAWWGLPBKPLHDX-NSHDSACASA-N 219.244 1.012 0 40 BDAB O=C(O)/C=C/c1cc2cccc3c2n(c1=O)CC3 154333 LCYDDSSZZRFPCM-SNAWJCMRSA-N 241.246 1.655 0 40 BDAB biogenic CCn1nnc2cc(C(=O)N(C)OC)ccc21 40460776 AOUSGYHOEFRFJG-UHFFFAOYSA-N 234.259 1.085 0 40 BDAB O[C@@H](C[n+]1ccccc1)c1cccs1 1666240 RIMUMPPVUKSRKZ-JTQLQIEISA-N 206.290 1.769 0 40 BDAB CCCNCC(=O)Nc1ccccc1C(=O)O 1671763 OLYGIFCURNEHRK-UHFFFAOYSA-N 236.271 1.323 0 40 BDAB N[C@@]1(C(=O)O)CCC[C@@H]1c1ccccc1 1702663 RULYYVOPNAPNTJ-PWSUYJOCSA-N 205.257 1.736 0 40 BDAB O=C1O[C@@H](C(=O)O)C[C@H]1c1ccccc1 1753201 URLJMITWYUZHGP-DTWKUNHWSA-N 206.197 1.170 0 40 BDAB CN(Cc1ccco1)C(=O)c1ccc(O)nn1 31458216 PKTCCWODUDSZCU-UHFFFAOYSA-N 233.227 1.047 0 40 BDAB CCOC(=O)c1c(F)c(N)nc(F)c1F 2524978 UPKXZLOECBXQAY-UHFFFAOYSA-N 220.150 1.258 0 40 BDAB Cc1ccn2cc(CNC(=O)[C@@H]3C[C@H]3C)nc2c1 40556299 GIDYMTKZOFGAGH-ZYHUDNBSSA-N 243.310 1.915 0 40 BDAB C[C@@H](O)CNc1ncnc2ccsc12 28624603 YAWVXADJJYLMTQ-ZCFIWIBFSA-N 209.274 1.484 0 40 BDAB COc1cc2nc(NN)sc2cc1OC 3866480 JTAWLKKWAHXULG-UHFFFAOYSA-N 225.273 1.599 0 40 BDAB CN1C(=O)c2ccccc2[C@]1(O)c1ccccc1 383246 MCPPHIBLBWYFKF-OAHLLOKOSA-N 239.274 1.966 0 40 BDAB Cc1cccc(N2CCN(CC(C)(C)N)CC2)c1 40925789 LOCYDWUFHBQZMK-UHFFFAOYSA-N 247.386 1.854 0 40 BDAB in-vitro N[C@H]1[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]12 101925644 UABVNKBYOZUUCV-GDNZZTSVSA-N 232.283 1.212 0 40 BDAB in-vitro O=C(N1CCC[C@@H](O)C1)C1(c2ccccc2)CC1 32720075 NMEGOWUYSINAGN-CYBMUJFWSA-N 245.322 1.702 0 40 BDAB in-vitro C[C@@H](Cc1ccccc1)N1CC(=N)ON1 8239811 VPBGAOSIIWRFIU-VIFPVBQESA-N 205.261 1.347 0 40 BDAB NNC(=S)Nc1c(F)cc(F)cc1F 2528165 PCDKMJOBKHCATB-UHFFFAOYSA-N 221.207 1.264 0 40 BDAB in-vitro O=[SH](=O)c1cccc2ccc(O)cc12 11535534 BUSADCNDWIUGIU-UHFFFAOYSA-N 208.238 1.516 0 40 BDAB COc1ccccc1[C@H](CN)N1CCOCC1 19201087 LLHJMZDWRQDJAN-LBPRGKRZSA-N 236.315 1.027 0 40 BDAB O=C(NC1CCCC1)[C@H]1CC(=O)N(C2CC2)C1 29518825 ALNJGNDCCMJPJG-VIFPVBQESA-N 236.315 1.056 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc(OC)c(F)c1 40465500 XEUMAAKXZFRULC-QMMMGPOBSA-N 241.262 1.658 0 40 BDAB CCONC(=O)c1cc2c(C)nn(C)c2nc1C 29764235 RUNPUMPRWUYTKR-UHFFFAOYSA-N 248.286 1.266 0 40 BDAB N[C@@H]1CCN(Cc2cccc(Cl)c2)C1 22942108 DAGJQTBLZQBFNI-LLVKDONJSA-N 210.708 1.873 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CCNC[C@@H]2C)c1 54369427 QVHRZTCVBFHPAR-ZDUSSCGKSA-N 246.354 1.666 0 40 BDAB CN1CCO[C@@H](CNCc2ccc(F)cc2)C1 105472096 DITHNHSGTDZKGK-ZDUSSCGKSA-N 238.306 1.246 0 40 BDAB COC(=O)[C@H](C)NC(=O)c1ccc(C)cc1 1452387 CTLUSWRBHZCLEM-VIFPVBQESA-N 221.256 1.286 0 40 BDAB O=C1c2ccccc2C(=O)N1CN1CCCC1 56552558 SJXGHEHGCFYVCG-UHFFFAOYSA-N 230.267 1.336 0 40 BDAB CN(C)C(=O)c1csc(-c2cccnc2)n1 3104168 DXARBOWHCLUOLI-UHFFFAOYSA-N 233.296 1.907 0 40 BDAB COc1ccc(CCN2CC[C@@H](C(=O)O)C2)cc1 62134531 IRPQGDKXMDWQIH-GFCCVEGCSA-N 249.310 1.644 0 40 BDAB CN(CCCOc1ccccc1)CCC(=O)O 37932828 FGWFTEZVWISYTM-UHFFFAOYSA-N 237.299 1.862 0 40 BDAB in-vitro COc1ccc(C(=O)NC(C)C)c(F)c1 12981031 BXMIARXKTDSKLO-UHFFFAOYSA-N 211.236 1.973 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2ccccc2)O1 3635422 LRMTVZBRYDTDCU-WPRPVWTQSA-N 206.197 1.375 0 40 BDAB COCC(=O)Nc1ccc(C)c(NC(C)=O)c1 48902705 GCWRKYYUFPLZSN-UHFFFAOYSA-N 236.271 1.538 0 40 BDAB CN(C)S(=O)(=O)Nc1cc(F)cc(F)c1 4106420 LXJCWMFEYIZEFE-UHFFFAOYSA-N 236.243 1.183 0 40 BDAB O=C(Cc1ccon1)N1CCc2ccccc21 82321756 QQQIFBKHFSOEPA-UHFFFAOYSA-N 228.251 1.806 0 40 BDAB O=C(Cc1ccc2c(c1)OCO2)N1CCCC1 8736375 UJZQQWXULJDSFZ-UHFFFAOYSA-N 233.267 1.580 0 40 BDAB O=C(O)CSc1nc2ccccc2[nH]c1=O 5819292 KVRCBVVMRVOAMM-UHFFFAOYSA-N 236.252 1.100 0 40 BDAB NCCN1CCc2c(Cl)cccc2C1 82790929 JDUOJYXTUJNICO-UHFFFAOYSA-N 210.708 1.657 0 40 BDAB in-vitro C[C@@H]1NC(=S)N(Cc2ccc(F)cc2)C1=O 15569541 NNQKQFUXANTBBW-ZETCQYMHSA-N 238.287 1.431 0 40 BDAB C[C@@H](Sc1ncc2ccccn12)C(N)=O 26372190 XEKGZBUAUWQBST-SSDOTTSWSA-N 221.285 1.300 0 40 BDAB Cc1cn2nc(N3CCSCC3)sc2n1 71811099 CPUOKSIDJDHHMZ-UHFFFAOYSA-N 240.357 1.652 0 40 BDAB CON(C)C(=O)c1c[nH]nc1-c1ccc(F)cc1 25714962 FPVHICBHSXRWPJ-UHFFFAOYSA-N 249.245 1.849 0 40 BDAB O=C(O)CCc1cn(Cc2ccccc2)nn1 72159701 UBXXNKGTZIZHBO-UHFFFAOYSA-N 231.255 1.344 0 40 BDAB CO[C@H](C(=O)Nc1ncnn1C)c1ccccc1 89741179 WTVHRUCWBAGHNT-JTQLQIEISA-N 246.270 1.141 0 40 BDAB CN(CCOc1ccccc1)Cc1cn(C)nn1 89756628 PWNYVVRNIOGRLU-UHFFFAOYSA-N 246.314 1.326 0 40 BDAB CCCN(C)C(=O)[C@H]1CCCCC[C@@H]1N 87221947 HTLDGZNTGDVFGG-QWRGUYRKSA-N 212.337 1.762 0 40 BDAB CC(C)[C@H](C)NCc1ccnc(N(C)C)n1 97034839 SPACTEBCQZOKDD-JTQLQIEISA-N 222.336 1.677 0 40 BDAB CN1CCC[C@]1(Cc1ccc(F)cc1)C(=O)O 72343569 MODQAALOLKTDLA-ZDUSSCGKSA-N 237.274 1.917 0 40 BDAB CNC(=O)C(C)(C)CN[C@H](C)CC1CC1 95462767 IATIXHKPSAWPHP-SECBINFHSA-N 212.337 1.537 0 40 BDAB CCOC(=O)c1cnc(C2CCNCC2)nc1 95642191 BKXMJHHCTWXACP-UHFFFAOYSA-N 235.287 1.120 0 40 BDAB COc1ccc([C@@H](NC(C)=O)C(=O)O)cc1F 77387143 XAEZIULLIIKHKJ-SNVBAGLBSA-N 241.218 1.096 0 40 BDAB O=C(O)c1cn(-c2ccc(F)c(F)c2)nn1 20216586 DMLHPAYIZDVIRY-UHFFFAOYSA-N 225.154 1.244 0 40 BDAB NC[C@]1(CO)C[C@H]1c1ccccc1Cl 62713499 HBXDEOLXDVKMAL-ONGXEEELSA-N 211.692 1.765 0 40 BDAB Cn1c(=O)cc(C(=O)O)c2cccc(F)c21 62152293 REBFGHMKVROKNX-UHFFFAOYSA-N 221.187 1.376 0 40 BDAB CCOC(=O)[C@H]1CSC2(CCCC2)N1 31749928 BNMKUVCENFVEAV-MRVPVSSYSA-N 215.318 1.525 0 40 BDAB NC[C@@H](N)c1cccc(Cl)c1Cl 35677005 OOXAINRQIVQQDU-SSDOTTSWSA-N 205.088 1.952 0 40 BDAB Oc1ncc(Br)c2nccn12 75566869 OKWIXNKNCLTZEK-UHFFFAOYSA-N 214.022 1.197 0 40 BDAB COCCCCC(=O)NCC1(O)CCCCC1 75209624 KXWIJLFVGRPPQB-UHFFFAOYSA-N 243.347 1.615 0 40 BDAB Nc1ccc2c(c1)N(C(=O)C(F)(F)F)CC2 34505986 MSWPTDJKPPNYPR-UHFFFAOYSA-N 230.189 1.720 0 40 BDAB O=C(O)CSc1ccc2c(c1)CCC(=O)N2 218791402 WPPWPMUOMLAEIH-UHFFFAOYSA-N 237.280 1.748 0 40 BDAB O=C(O)c1cc2cccc(F)c2oc1=O 38221164 REDPUKXQZBVXOM-UHFFFAOYSA-N 208.144 1.630 0 40 BDAB CN1CCC[C@H](c2nccnc2-n2ccnc2)C1 72350490 FYLHNAPUXRZQEA-NSHDSACASA-N 243.314 1.472 0 40 BDAB O=C1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@@H]12 225605584 XGJAFURAFKOOSW-CHKWXVPMSA-N 208.179 1.933 0 40 BDAB CC(C)Sc1ncc(CCC(=O)O)c(=O)[nH]1 223442452 SEVQEYMGXSHKGJ-UHFFFAOYSA-N 242.300 1.288 0 40 BDAB CCCC[C@@H](Nc1nc(C)ns1)C(=O)O 83647418 OVXBJDMWOCUUCF-SSDOTTSWSA-N 229.305 1.902 0 40 BDAB CNc1ccc(C(=O)NC2CC2)cc1N 225405074 UKBNCCQSKYGBJK-UHFFFAOYSA-N 205.261 1.203 0 40 BDAB CCC(=O)Nc1cccc2c1OCC(=O)N2 40630601 PNTOUAOQKIWZQZ-UHFFFAOYSA-N 220.228 1.366 0 40 BDAB CNCc1nnc2n1C[C@@H](C(F)(F)F)CC2 88116216 GLERKBONMIPDKF-LURJTMIESA-N 234.225 1.122 0 40 BDAB CCS(=O)(=O)C1(c2nc(CN)cs2)CC1 96531941 SBUQRLYEWBSGHG-UHFFFAOYSA-N 246.357 1.026 0 40 BDAB Cc1ncnc2c1CCN(CC(C)C)CC2 96254989 PBUUTHBJVXWJEM-UHFFFAOYSA-N 219.332 1.842 0 40 BDAB O[C@H](CCC1OCCCO1)c1ccoc1 95728547 UWUYHJHIUKOFDK-SNVBAGLBSA-N 212.245 1.856 0 40 BDAB CC(=O)N(C)CC(=O)O[C@@H]1CCC[C@@H](C)C1 97213386 SUXZXLZFFNZEAZ-MWLCHTKSSA-N 227.304 1.587 0 40 BDAB CCOc1ccc(OC)cc1CNCCO 95094939 RYEOYINCWJYODO-UHFFFAOYSA-N 225.288 1.176 0 40 BDAB O=C(O)c1ccc2c(c1)CN(C1CC1)C(=O)CO2 96517148 DOMZONHHIKMQFQ-UHFFFAOYSA-N 247.250 1.268 0 40 BDAB c1cn2nccc2c(N2CCSCC2)n1 244998635 KNHAJFDQMPATDI-UHFFFAOYSA-N 220.301 1.283 0 40 BDAB Cc1ncccc1[C@H](C)O[C@@H]1CCNC1 252500995 UBBMGHNCAVFMTI-WDEREUQCSA-N 206.289 1.830 0 40 BDAB CCOC(=O)c1cn(C)nc1CO[C@H](C)CC 575441346 DTEBINCJLNTOCJ-SECBINFHSA-N 240.303 1.912 0 40 BDAB CCC[C@@H](C)C(=O)NC[C@H](C)N(C)C 46275257 PGJSSCNFPGWKFG-ZJUUUORDSA-N 200.326 1.489 0 40 BDAB O=C(Cc1cccc(Cl)c1)N1CCOCC1 67899663 FQNNCZMGIFRCAE-UHFFFAOYSA-N 239.702 1.741 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@](C)(C(=O)O)C1 66327976 SQAMEQQMXRHVTC-NSHDSACASA-N 245.275 1.097 0 40 BDAB in-vitro CSCCN1CCC(Cn2ccnn2)CC1 95435418 QHDYVQAPXXHUFV-UHFFFAOYSA-N 240.376 1.353 0 40 BDAB CC(C)(C)[C@@H](CCO)NC1CSC1 308153253 POKDHAAKASGEKP-SECBINFHSA-N 203.351 1.489 0 40 BDAB CC(=O)CC(=O)NCCc1ccc(F)cc1 6022400 VLBORENSYUYMLN-UHFFFAOYSA-N 223.247 1.464 0 40 BDAB CC(C)OCCCNc1ncnc2c1cnn2C 9531948 INTAXEWEEVRXCX-UHFFFAOYSA-N 249.318 1.590 0 40 BDAB c1ccc(CN2CCC3(COC3)C2)cc1 238008573 VPOIXUGAZKGECB-UHFFFAOYSA-N 203.285 1.909 0 40 BDAB Cc1cc(CNC(=O)CCn2ccc(C)n2)on1 19238110 KLLBEGCYJJSQCI-UHFFFAOYSA-N 248.286 1.194 0 40 BDAB COc1cc(N2CCN(C)CC2)c(F)cc1N 149250525 OXHAGGYWMSVIBG-UHFFFAOYSA-N 239.294 1.168 0 40 BDAB COC(=S)NC(=O)c1ccc(F)cc1 5605377 NXVKXFZRBVSWMC-UHFFFAOYSA-N 213.233 1.487 0 40 BDAB CN(C)CC[C@@H](C(N)=O)c1ccccc1 5599705 MNABLGASNPJRDC-LLVKDONJSA-N 206.289 1.207 0 40 BDAB CS(=O)(=O)Nc1ncc(Cl)cc1Cl 16248544 MPDOYQKYKLPXLY-UHFFFAOYSA-N 241.099 1.760 0 40 BDAB NC(=O)N1N=C(c2ccccc2)SC=C1O 16758336 YTDHNLCTNZWVDL-UHFFFAOYSA-N 235.268 1.833 0 40 BDAB CC(C)[C@H](NC(=O)/C=C\c1ccccc1)C(=O)O 17289643 FIBISCWLRUUASW-YXVBKTCISA-N 247.294 1.925 0 40 BDAB OCC(Cl)(Cl)C(Cl)(Cl)CO 1718501 JHVJDAVLOSIDAJ-UHFFFAOYSA-N 227.902 1.319 0 40 BDAB CCOC(=O)c1ncnc2sccc12 34451748 KNGOMKIMCIZXIM-UHFFFAOYSA-N 208.242 1.868 0 40 BDAB CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12 4028830 WRCNAOJPCHQUCI-NWDGAFQWSA-N 211.305 1.814 0 40 BDAB biogenic CCn1c(CCCCCN)nnc1SC 4206542 FKKQDRISFZLVNQ-UHFFFAOYSA-N 228.365 1.691 0 40 BDAB in-vitro O=C(O)[C@H]1CC(c2cccc(F)c2)=NO1 20283783 TXCSUIQCEFRHID-SECBINFHSA-N 209.176 1.403 0 40 BDAB in-vitro CCn1c(C2CCNCC2)n[nH]c1=S 20214097 KWMGWFOLDARAPH-UHFFFAOYSA-N 212.322 1.428 0 40 BDAB in-vitro Cc1cc(N2CC(Cn3cccn3)C2)ncn1 1775966080 SFHYUPSZXKVJQN-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB CNC(=O)C1CCN(Cc2ccncc2)CC1 172977957 RSGVWDIUUHSJOA-UHFFFAOYSA-N 233.315 1.040 0 40 BDAB CCCC(=O)N1CCN(CC(F)(F)F)CC1 44448559 CRTGRXUYFHSIKQ-UHFFFAOYSA-N 238.253 1.493 0 40 BDAB COC(=O)[C@@H](C)Nc1ccc(F)cc1OC 55482867 CFJKIWLBYMZYNP-SSDOTTSWSA-N 227.235 1.808 0 40 BDAB Cc1cc(NC(=O)CCCC(=O)O)nc(C)n1 872865 IEOPNFTYACHXCN-UHFFFAOYSA-N 237.259 1.287 0 40 BDAB CC[C@@H](C)Nc1cc(C)nc2ncnn12 1368952 KOOCDDRADLASCK-SSDOTTSWSA-N 205.265 1.643 0 40 BDAB Cc1ncc(C(=O)O)c(-c2ccncc2)n1 1400682 YSCWZINYRXSUSN-UHFFFAOYSA-N 215.212 1.545 0 40 BDAB O=C(O)CN1CCN(c2ccccc2)C1=O 1436258 LLRCYQFSECXTMP-UHFFFAOYSA-N 220.228 1.013 0 40 BDAB C[C@@H]1CC(CC(=O)O)(C(=O)O)C[C@@H](C)O1 1669303 NRMOEYZJVUBLMB-RNFRBKRXSA-N 216.233 1.120 0 40 BDAB O=S(=O)(c1ccccc1)N1CC=CC1 1717771 RNMLAMCHVAUAQG-UHFFFAOYSA-N 209.270 1.247 0 40 BDAB C[C@@H](SCc1ccccc1)[C@H](N)C(=O)O 1868714 LFDBFDNFEXIDJQ-SCZZXKLOSA-N 225.313 1.720 0 40 BDAB CC1=NCCNc2c1c(=O)n(C)c1ccccc21 3846447 YIWRRYAEZZEJBO-UHFFFAOYSA-N 241.294 1.773 0 40 BDAB biogenic Cc1n[nH]c2c1[C@H](c1ccccn1)N(C)C2=O 6747799 FVHDBZVCNMIABA-NSHDSACASA-N 228.255 1.288 0 40 BDAB CCc1nnc(NC(=O)c2cc(C)no2)s1 6789388 XSAKINLKEDMEJJ-UHFFFAOYSA-N 238.272 1.649 0 40 BDAB CCCNC(=O)CN1C[C@H](C)C[C@@H](C)C1 58018053 IUNUTYZIPHKMRS-GHMZBOCLSA-N 212.337 1.491 0 40 BDAB N[C@H]1CCN(c2cccc(C(F)(F)F)n2)C1 50244331 BFXAPMQJGGCUSI-ZETCQYMHSA-N 231.221 1.638 0 40 BDAB O=C1COCC(=O)N1c1ccc(Cl)cc1 59474440 IYOFNLPSEYMOQP-UHFFFAOYSA-N 225.631 1.230 0 40 BDAB CCCCC(=O)OCC(=O)Nc1ncccn1 3308721 OAPNXVJDXMHJOE-UHFFFAOYSA-N 237.259 1.149 0 40 BDAB COc1cccc(C(=O)NCC2CC2)c1OC 44906781 BQXJZIOHHGUPLQ-UHFFFAOYSA-N 235.283 1.844 0 40 BDAB O=C(CNc1ccccc1F)N1CCOCC1 58372544 QKYXDBHAJIKTAE-UHFFFAOYSA-N 238.262 1.096 0 40 BDAB COC(=O)c1ccc2c(c1)c(C=O)cn2C 108258858 NMKQVUSAPXYWFP-UHFFFAOYSA-N 217.224 1.777 0 40 BDAB CC(C)[C@H](C)NC(=O)CNC(=O)c1ccoc1 36391367 OCRSQBJPJRYGLA-VIFPVBQESA-N 238.287 1.170 0 40 BDAB COc1cc(N)ccc1OCC(C)(C)O 115331279 AZQRLETWSBWHEA-UHFFFAOYSA-N 211.261 1.427 0 40 BDAB CN(C(=O)c1ccc(CNC(N)=O)cc1)C1CC1 63729172 OSDSZCPEJVNRRG-UHFFFAOYSA-N 247.298 1.089 0 40 BDAB COc1ccc2c(c1)C[C@H](CCCO)C(=O)N2C 64874350 VMAZQNQOVZGMLY-JTQLQIEISA-N 249.310 1.603 0 40 BDAB Cc1cc(C)n(-c2n[nH]c(=O)c3ccccc23)n1 13637897 CGAXZDLZXWOCKR-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB CCCNS(=O)(=O)c1cc(F)ccc1F 13938521 KOXUPPGMYNACLF-UHFFFAOYSA-N 235.255 1.653 0 40 BDAB CCCNc1ncc(CN[C@H](CC)CO)cn1 62717682 DDHBRUSWVCFMJH-LLVKDONJSA-N 238.335 1.159 0 40 BDAB O=C1C[C@@H]2Sc3ccccc3NC2=N1 96316545 SFBGXNCNZMZBIY-QMMMGPOBSA-N 204.254 1.902 0 40 BDAB Clc1ncccc1OC1CCNCC1 14631954 VMQIMJLHQSYHHK-UHFFFAOYSA-N 212.680 1.866 0 40 BDAB CN(C)c1nc(N)nc(COc2ccccc2)n1 9544454 KEYKYHKHMKKYRH-UHFFFAOYSA-N 245.286 1.099 0 40 BDAB Cc1[nH]c2ccc(C(=O)OCC(N)=O)cc2c1C 9552122 GHXXXKLUVOHSFM-UHFFFAOYSA-N 246.266 1.427 0 40 BDAB CCN(CC)C(=O)N1CCC[C@H](C(=O)O)C1 19981589 ATKVIKPFNFHRBV-VIFPVBQESA-N 228.292 1.245 0 40 BDAB in-vitro COC(=O)c1cnc(Br)nc1 95709468 ARONDYLNDUEGTF-UHFFFAOYSA-N 217.022 1.026 0 40 BDAB in-vitro CC[C@H](C)[C@H](NC(=O)C1CCC1)C(=O)OC 69347748 DILKRYHHJCGQJW-WPRPVWTQSA-N 227.304 1.490 0 40 BDAB CCOc1cccc(CN[C@@H](CC)CO)c1 8326378 GHKMTQNEMVDCDT-LBPRGKRZSA-N 223.316 1.946 0 40 BDAB Nc1sc2c(c1C(=O)O)CCSC2 84234193 KJRCJPRGCXZYII-UHFFFAOYSA-N 215.299 1.818 0 40 BDAB CC[C@@](C)(N)c1nc(C(C)(C)C)cc(=O)[nH]1 70948734 DNDVTFLBWCVBKP-GFCCVEGCSA-N 223.320 1.651 0 40 BDAB in-vitro CNCC(=O)NCc1ccccc1Cl 19502622 QFACKMOVCABBNU-UHFFFAOYSA-N 212.680 1.176 0 40 BDAB CC(C)OCCS(=O)(=O)[C@H]1CCCOC1 95468268 DRHGAHFJGWQAKZ-JTQLQIEISA-N 236.333 1.005 0 40 BDAB CCOC[C@@H](N)c1ccc2c(c1)OCCCO2 23070826 SENWTDDGDJSUQP-LLVKDONJSA-N 237.299 1.884 0 40 BDAB COc1cccc2c1CCN(C(C)=O)C2 34505485 FEOGEUNEPVUQPE-UHFFFAOYSA-N 205.257 1.600 0 40 BDAB c1ccc2c(c1)CNC[C@@H]2N1CCCC1 20270307 AEOIWUMKLYANOM-ZDUSSCGKSA-N 202.301 1.927 0 40 BDAB Cc1cccc2c1N(C)C(=O)C[C@@H]2C(=O)O 62712348 DZQPIPVDENTCRC-VIFPVBQESA-N 219.240 1.530 0 40 BDAB CN1C[C@H]2CN(C(=O)Cc3ccccc3)C[C@@H]2C1 63527583 ZHSCMOMDLZUXSV-KBPBESRZSA-N 244.338 1.249 0 40 BDAB Cc1nc2ccccc2nc1O[C@@H]1CCNC1 52099692 IRWOFEHJIIXBHL-SNVBAGLBSA-N 229.283 1.679 0 40 BDAB CN(Cc1ccccc1Cl)C(=O)CN 37798642 JIFSSDRSMNQIDP-UHFFFAOYSA-N 212.680 1.257 0 40 BDAB O=C(O)C[C@H](c1ccccc1)[C@@H]1CCCN1 72208299 QIXICHKICLPKEU-NEPJUHHUSA-N 219.284 1.997 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2C[C@H]2CO)cc1 217991908 BBAUSCWHVOSTKZ-ONGXEEELSA-N 226.297 1.150 0 40 BDAB CC(C)OC(=O)CNC(=O)OC(C)(C)C 38975095 UWYAMTCRMBVNOW-UHFFFAOYSA-N 217.265 1.463 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2NCCC[C@H]2C1 79033808 WHVRANRQYMSGMH-WDEREUQCSA-N 240.347 1.995 0 40 BDAB COC(=O)c1ccc(F)c(Cn2ccnn2)c1 128019434 GNVWFTKOYWUXCM-UHFFFAOYSA-N 235.218 1.252 0 40 BDAB COC(=O)COc1ccc2sc(=O)oc2c1 71405115 DBMTWBLQUAMCDI-UHFFFAOYSA-N 240.236 1.406 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N(C)Cc1ccco1 32903881 CBBSOLWKBVPKCE-UHFFFAOYSA-N 247.298 1.902 0 40 BDAB CC[C@@H](N)c1cnc(N2CCN(C)CC2)c(C)c1 72222568 BFDASPOXHDFWAW-CYBMUJFWSA-N 248.374 1.552 0 40 BDAB NC(=O)CCNc1ccc(C(F)(F)F)cc1 36924328 QCZOYHKGHYZDRQ-UHFFFAOYSA-N 232.205 1.993 0 40 BDAB CC(=O)N1CCN=Cc2cc(N)ccc21 73642172 NKBCXYZYTTYWBL-UHFFFAOYSA-N 203.245 1.054 0 40 BDAB CSc1ncc2c(Cl)n[nH]c2n1 40448769 HXUMCGPDKBIKSQ-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB COC(=O)Cn1cc(Br)cc1C=O 78405504 MSYMJDIKZGROMI-UHFFFAOYSA-N 246.060 1.236 0 40 BDAB Cc1noc([C@@H]2CCCN2C2CCOCC2)n1 72357352 GATBUTVPFKNQJA-NSHDSACASA-N 237.303 1.694 0 40 BDAB Cc1nc2ncnc(N3CCC[C@@H](C)C3)c2[nH]1 41121359 CEZPTKBQBHGSFI-MRVPVSSYSA-N 231.303 1.898 0 40 BDAB Cc1cnn(C[C@@H]2CCCS(=O)(=O)C2)c1 328819271 DTURJEZPEXHIDI-JTQLQIEISA-N 228.317 1.016 0 40 BDAB COc1ccc([C@@H]2CC(=O)CCN2)cc1 41213425 KAHPTOIPDYIODH-LBPRGKRZSA-N 205.257 1.689 0 40 BDAB O=C1C[C@@H](C(F)(F)F)Cc2ncncc21 85399226 GALGTYQCGXWXSA-YFKPBYRVSA-N 216.162 1.784 0 40 BDAB Clc1cncc(O[C@H]2CCCNC2)n1 42783008 KRWMLDQTGAPQPU-ZETCQYMHSA-N 213.668 1.261 0 40 BDAB Cc1ccc(CN2CC[C@H](N)C2)cc1F 96523515 JVCHQGVNHIUXDM-NSHDSACASA-N 208.280 1.667 0 40 BDAB O=C1Nc2ccc(F)cc2CC12CCNCC2 98214097 NERJNUFSIOKKJJ-UHFFFAOYSA-N 234.274 1.690 0 40 BDAB Cc1ccc(N2CC[C@H](OCCO)C2)cc1 96528355 NCWPSOLUBLNGMC-ZDUSSCGKSA-N 221.300 1.583 0 40 BDAB Cn1nc(-c2cccs2)c(CC(=O)O)c1N 96524421 RMCSOGSYQWYMMT-UHFFFAOYSA-N 237.284 1.358 0 40 BDAB O=C(O)COc1ccc2ccccc2c1CO 95094955 GCJNBGFUGHXDSN-UHFFFAOYSA-N 232.235 1.796 0 40 BDAB CN(C[C@H]1CCOC1)c1cncc(Cl)n1 96453832 JHUNAOQKXYPAAT-MRVPVSSYSA-N 227.695 1.603 0 40 BDAB COCCC(=O)NC[C@@]1(C)CCCC[C@@H]1O 96450828 OUSKBEOAWWZVKN-CMPLNLGQSA-N 229.320 1.080 0 40 BDAB O=C(NC[C@H]1CO1)Nc1ccc(Cl)cc1 95096815 FNMNRGGJTJUHSX-VIFPVBQESA-N 226.663 1.860 0 40 BDAB C1CCC(COCC[C@H]2CCOC23CNC3)C1 247832803 IAPUGPOOPHSTBE-ZDUSSCGKSA-N 239.359 1.962 0 40 BDAB NCCn1cccc1-c1noc(C2CC2)n1 575415099 BGLMARKKFSVIMI-UHFFFAOYSA-N 218.260 1.374 0 40 BDAB COCCNC(=O)N(C)[C@H](C)CCSC 77537665 UHWBDSSCTNRKSA-SECBINFHSA-N 234.365 1.416 0 40 BDAB C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CN 84237645 JXSABJPGAQYNHM-ZJUUUORDSA-N 228.336 1.838 0 40 BDAB O[C@@H](c1cnc2ccccn12)C(F)(F)F 79160 YKEKXCVCXSYJJF-QMMMGPOBSA-N 216.162 1.930 0 40 BDAB C[C@@H](NC(=O)c1cnccn1)c1ccncc1 22621881 NIDMGFXRLPCGHB-SECBINFHSA-N 228.255 1.363 0 40 BDAB Ic1ccc2cncn2c1 205519079 YYDZXEQFGGTDKW-UHFFFAOYSA-N 244.035 1.939 0 40 BDAB CCc1cccc(N2C(=O)CNC2=S)c1 4205517 UAJVOZFZEHBBFA-UHFFFAOYSA-N 220.297 1.470 0 40 BDAB in-vitro Nc1nc(-c2ccccc2OC(F)F)n[nH]1 19273066 MQHFSPCARWCPHF-UHFFFAOYSA-N 226.186 1.655 0 40 BDAB in-vitro O=C(NCc1ccco1)C1[C@H]2CC[C@H]1CNC2 107261707 SMADVWLYMVGULV-UWVGGRQHSA-N 234.299 1.141 0 40 BDAB c1nc(N2C[C@H]3C[C@H]2CO3)c2ccsc2n1 585149261 BPZFYISHRJVTSC-JGVFFNPUSA-N 233.296 1.669 0 40 BDAB CCN(CC)C(=O)Nc1cnsn1 5979197 HQISHNVFIPXZOD-UHFFFAOYSA-N 200.267 1.412 0 40 BDAB FC(F)(F)c1cc(C2CCNCC2)ncn1 19686444 BBPQPKXFTHTEPN-UHFFFAOYSA-N 231.221 1.962 0 40 BDAB O=C1[C@@H]2[C@H]3C[C@@H]4[C@@H]5C[C@](Br)([C@@H]42)[C@@H]1[C@H]53 169795869 ONLMMKWZAHZSBP-MITJOVOCSA-N 239.112 1.851 0 40 BDAB O=S(=O)(/C=C/c1ccccc1)NC1CC1 7375382 HTNBBLMJVQAGFR-CMDGGOBGSA-N 223.297 1.739 0 40 BDAB c1ccc2c(c1)CC1(CCNCC1)CO2 34496191 BYGRWGNUWGBFRX-UHFFFAOYSA-N 203.285 1.991 0 40 BDAB COc1cccc([C@@H](O)C(F)(F)F)n1 234876339 PHXRXVPZRZDEAK-SSDOTTSWSA-N 207.151 1.686 0 40 BDAB in-vitro C=CC(=O)NCc1cccc2c1OCO2 40667443 CJYWWEVDMRJJLR-UHFFFAOYSA-N 205.213 1.218 0 40 BDAB O=C(NC[C@H]1CCCN1)c1ccc(Cl)o1 53254152 BUZKDJHUQPTSEW-SSDOTTSWSA-N 228.679 1.415 0 40 BDAB CC(C)(C)c1ccc(=N[C@H]2CC[C@H]2O)[nH]n1 585297350 BDPJRQFQRVFUCE-DTWKUNHWSA-N 221.304 1.131 0 40 BDAB COc1ccc2c(c1)[C@@H](C(=O)O)CCN2 71482095 PBYPMVLCXWJEQV-QMMMGPOBSA-N 207.229 1.679 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)on1 20250360 IXGDSHPVBLFVQT-MRVPVSSYSA-N 238.243 1.062 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1ccccn1 40480791 CBGUUUPBKCCPMD-LLVKDONJSA-N 233.315 1.296 0 40 BDAB C[C@@H]1CN(C[C@@H]2COC(C)(C)O2)C[C@@H](C)O1 20445068 RVQLCYUNCUDMJE-GMTAPVOTSA-N 229.320 1.247 0 40 BDAB Cc1ccc(F)c(NC(=O)N2CCOCC2)c1 40526378 BOMDRFOEIOXMGL-UHFFFAOYSA-N 238.262 1.998 0 40 BDAB CN(C)C(=O)Nc1ccc2snnc2c1 270125 FCKBRLKRUQKEFI-UHFFFAOYSA-N 222.273 1.785 0 40 BDAB Cc1c(C(=O)CN(C)C)c2cc(O)ccc2n1C 406376 ROIPYQYYWXBKAA-UHFFFAOYSA-N 246.310 1.937 0 40 BDAB biogenic CC(=O)Nc1ccc(CN2CCCC2=O)cc1 499412 CCEDRTSJZHABFF-UHFFFAOYSA-N 232.283 1.767 0 40 BDAB CC(=O)c1c(C)oc2cc(O)cc(O)c2c1=O 481596 JPJLOHCYWXTCCN-UHFFFAOYSA-N 234.207 1.715 0 40 BDAB Cc1cc(F)ccc1NC(=O)[C@@H]1CCC(=O)N1 32994702 DBQYUYGYPAVVMM-JTQLQIEISA-N 236.246 1.351 0 40 BDAB Cc1csc2[nH]c(=S)n(C)c(=O)c12 21950313 ZYSMOJFPRPGPRU-UHFFFAOYSA-N 212.299 1.966 0 40 BDAB in-vitro O[C@@H]1CSc2nnc(Cc3ccccc3)n2C1 1099539 QUCVYHDQIIZAIO-JTQLQIEISA-N 247.323 1.336 0 40 BDAB O=C(COC(=O)C1CC1)NCc1cccs1 3247483 WVYIWQLDXSAUPZ-UHFFFAOYSA-N 239.296 1.318 0 40 BDAB CCCCOC(=O)[C@@H](C)OC(=O)OC 1698679 LFUPQMBZBNCLKI-SSDOTTSWSA-N 204.222 1.501 0 40 BDAB NC(=O)OC[C@@H]1COC2(CCCCC2)O1 2012450 RDESHSVNCKVUPO-MRVPVSSYSA-N 215.249 1.158 0 40 BDAB CCc1c(C)[n+]([O-])c2c([n+]1[O-])CCCCC2 2212580 ITXLDHDJBVNSAE-UHFFFAOYSA-N 222.288 1.093 0 40 BDAB CCCCSCCOCCOCCO 2572941 VOYOIGCUHRVCTO-UHFFFAOYSA-N 222.350 1.545 0 40 BDAB CSc1nnc(C2CCNCC2)n1C 4399828 OOFRASPADHOBHV-UHFFFAOYSA-N 212.322 1.004 0 40 BDAB CCc1[nH]nc(CN2CCCC[C@@H]2CO)c1C 19742274 JNYAZLMVWNBZHW-LLVKDONJSA-N 237.347 1.627 0 40 BDAB CC(=O)OCC(=O)N1c2ccccc2C[C@H]1C 8263145 FIDTYXMIZQIMMR-SECBINFHSA-N 233.267 1.527 0 40 BDAB COc1ccccc1[C@@H]1C[C@@H]2CC[C@H](N2)[C@@H]1O 100465179 ZIUHFKNTAABPLR-QVSJOPQTSA-N 233.311 1.664 0 40 BDAB C[C@@H](CCO)N1C(=O)c2ccccc2C1=O 36405303 RJAMSKDRWYAMGF-QMMMGPOBSA-N 219.240 1.054 0 40 BDAB C=CC(=O)Nc1cnn(C[C@H]2CCCO2)c1 37012153 KLOCJJGFGPIXEZ-SNVBAGLBSA-N 221.260 1.187 0 40 BDAB CNC(=O)c1cn(-c2ccccc2)nc1C 12022696 AITPRHVQANEZKH-UHFFFAOYSA-N 215.256 1.540 0 40 BDAB O=C(NCC1CC1)c1nc(-c2ccccn2)no1 12322523 CMXKGKQCXOBQQA-UHFFFAOYSA-N 244.254 1.271 0 40 BDAB CCOC(=O)CC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 100140726 PSCLUTSXIATCHE-LPEHRKFASA-N 208.257 1.721 0 40 BDAB O=C(Nc1ccccc1O)c1cccc[n+]1[O-] 47296878 KAMNJTHGRLJFMV-UHFFFAOYSA-N 230.223 1.278 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@@H]1CN(C)C 104877485 QNYNDQFPMPQKMZ-GFCCVEGCSA-N 231.299 1.587 0 40 BDAB Cn1c(C(=O)O)ccc1-c1ccccn1 74210974 BDNSCQFBQFGZOI-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB CCN(CC)S(=O)(=O)c1cc(N)ccc1C 3885367 FNVYRAFIYQFRAX-UHFFFAOYSA-N 242.344 1.608 0 40 BDAB O=C(NCCO)Nc1cccc(F)c1F 49414567 AXWGOFRTUALSJE-UHFFFAOYSA-N 216.187 1.079 0 40 BDAB O=C1C=CC(=O)N1c1ccccc1OC(F)F 5016490 IXEVSWHVISIPMA-UHFFFAOYSA-N 239.177 1.717 0 40 BDAB COc1cccc(NC(=O)C2=COCCO2)c1 9478907 BXKXZYADWNZLSP-UHFFFAOYSA-N 235.239 1.522 0 40 BDAB CCCOC(=O)[C@@](C)(NC(C)=O)C1CC1 84756645 YDTITVMTYPFUTC-NSHDSACASA-N 213.277 1.244 0 40 BDAB Cc1cnn(CCNCc2cc(C)no2)c1 71872091 MBSULUGLMVXYOS-UHFFFAOYSA-N 220.276 1.278 0 40 BDAB Nc1cc(=O)[nH]c(Cc2ccc(Cl)cc2)n1 20594182 LNDPHLMSOWKTCC-UHFFFAOYSA-N 235.674 1.596 0 40 BDAB CCc1c(C(=O)O)nnn1Cc1ccccc1 19910362 LAODOYJNMYOVDK-UHFFFAOYSA-N 231.255 1.587 0 40 BDAB CN1CCC(CN(C)CCc2ccccn2)CC1 71915661 KFGATQGHQDSJGM-UHFFFAOYSA-N 247.386 1.898 0 40 BDAB CN(Cc1nc[nH]n1)C(=O)C[C@@H]1C=CCC1 70818908 KNCBEUNFFSVNNI-SECBINFHSA-N 220.276 1.119 0 40 BDAB Cc1cncc(C(=O)NCC(=O)c2ccco2)c1 97107425 PBYUWOPAALCTCM-UHFFFAOYSA-N 244.250 1.596 0 40 BDAB COCCC[C@@H](C)Sc1nnnn1C1CC1 89895418 WIPCIAJUNKDCRH-MRVPVSSYSA-N 242.348 1.915 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)OCc1ccccc1 306197461 PLFVELMTYZYSET-QWRGUYRKSA-N 221.256 1.436 0 40 BDAB CCCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 32856046 CIYZWTPJCDFSJO-BXKDBHETSA-N 235.283 1.741 0 40 BDAB Cn1nc(-c2nnc(N)s2)cc1C(F)(F)F 408717802 UVMPYANYLVFVKD-UHFFFAOYSA-N 249.221 1.540 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)Nc1ccccn1 32941797 QMOFQWFOZQZFSE-ZJUUUORDSA-N 247.298 1.182 0 40 BDAB CCOC(=O)/C=C/CCBr 34406087 YYJABUZCTGSYNY-HWKANZROSA-N 207.067 1.891 0 40 BDAB COc1ccc(CCN[C@H]2CCC[C@H]2N)cc1 218873334 DBCVSLJONOHOAC-KGLIPLIRSA-N 234.343 1.707 0 40 BDAB COc1cc(/C=C\[N+](=O)[O-])cc(OC)c1 32237647 LIROLLNTVLAPGP-ARJAWSKDSA-N 209.201 1.951 0 40 BDAB CN(C)NC(=S)Nc1ccc2ncncc2c1 33789617 DMHKGIBKXVAQQV-UHFFFAOYSA-N 247.327 1.393 0 40 BDAB CCOC(=O)Cc1ccc(N2CCNC2=O)cc1 75824272 DPVDVROGEUJAKU-UHFFFAOYSA-N 248.282 1.322 0 40 BDAB in-vitro CCOC(=O)c1c(C)nc(N2CCCC2)nc1C 72416983 KQNCVXBVFQEJHE-UHFFFAOYSA-N 249.314 1.870 0 40 BDAB C[C@@H]1C[C@@](O)(c2ccccc2)[C@H](C)CN1 72434041 QBPQEQQKSQOQBI-WZRBSPASSA-N 205.301 1.892 0 40 BDAB Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1 36111317 GZOFVDOIJAMYLC-UHFFFAOYSA-N 243.328 1.044 0 40 BDAB CC[C@H](N)c1ccc(N2CCNCC2)nc1C 72224628 RNXWVOVYMGXBOW-LBPRGKRZSA-N 234.347 1.209 0 40 BDAB CC(C)c1ccc([C@@H]2CNC(=O)[C@H]2C(=O)O)cc1 77416285 XAPHZMRTRNRBNY-RYUDHWBXSA-N 247.294 1.724 0 40 BDAB OC1CCN(c2ncc(Cl)cn2)CC1 72233003 BEQLIYXYBCBOFR-UHFFFAOYSA-N 213.668 1.091 0 40 BDAB Cc1ccc(NC(=O)NCc2nncn2C)cc1 45841125 CZOFDBIYYXPDGA-UHFFFAOYSA-N 245.286 1.445 0 40 BDAB Cc1cc(CNCc2cnn(C)c2)c(C)o1 85396044 ANDXZUQQUNDMRB-UHFFFAOYSA-N 219.288 1.920 0 40 BDAB N[C@@H]1CCN(Cc2ccccc2)C2(COC2)C1 82344127 CCVUPUKVQXRLAJ-CYBMUJFWSA-N 232.327 1.379 0 40 BDAB Cc1cnn([C@H](C)[C@H](C)NCCn2cncn2)c1 69489402 VYLMRZXLOQNHSM-NWDGAFQWSA-N 248.334 1.022 0 40 BDAB O=C(O)c1cnn(-c2ncccc2Cl)n1 89261779 HAPPRUNDOOBLOW-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1CF 199831212 OQFYENYYONOJBE-QMMMGPOBSA-N 231.267 1.925 0 40 BDAB CNC(=O)c1ccc2c(c1)nc(Cl)n2C 225986441 DDWUQMYBUIRPCW-UHFFFAOYSA-N 223.663 1.586 0 40 BDAB CC1(C)[C@H](O)C[C@H]1NCc1ccncc1F 334735937 XLFRCRPCQIZEIN-GHMZBOCLSA-N 224.279 1.470 0 40 BDAB CCN1c2ccc(F)cc2C(=O)N[C@]12CCNC2 96516627 PSTIEIMGKQTHBU-CYBMUJFWSA-N 249.289 1.085 0 40 BDAB Cc1noc(-c2ccc(-n3ccnc3)nc2)n1 98212443 HHZCXDGSRLSGTP-UHFFFAOYSA-N 227.227 1.626 0 40 BDAB Cn1nc(C(=O)O)cc1OCC(F)(F)F 96510759 NGNKJRCJBNYIDS-UHFFFAOYSA-N 224.138 1.059 0 40 BDAB COC(=O)Cc1c(F)cc(F)cc1F 95729904 KJIXWGGDFINGJL-UHFFFAOYSA-N 204.147 1.819 0 40 BDAB CN[C@@H](C(=O)O)[C@@H](C)OCc1ccccc1 147029115 QIBXPQVJECBKPY-MWLCHTKSSA-N 223.272 1.264 0 40 BDAB CN1CC[C@@H](N(C)C)[C@@H]1Cc1ccccc1 96261357 WZXWDWMJBVAHKG-KGLIPLIRSA-N 218.344 1.863 0 40 BDAB CC(C)(C(=O)O)n1ccc(C(F)F)n1 242687652 UMSUNCUIOBJERT-UHFFFAOYSA-N 204.176 1.640 0 40 BDAB CCCn1nc(C)cc1CNCCCOC 256049654 AULKWIOFTDFANV-UHFFFAOYSA-N 225.336 1.728 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@H](CN)C2 256053872 TYYIIMBBHKILHG-XWLWVQCSSA-N 240.347 1.885 0 40 BDAB Clc1cnc(N2CCC23COC3)s1 663973777 NFGAWIDFVACZML-UHFFFAOYSA-N 216.693 1.776 0 40 BDAB C=CC(=O)N1CCC[C@@H](C(=O)OC(C)(C)C)C1 585140755 ONWHIYIAUYWEAJ-SNVBAGLBSA-N 239.315 1.753 0 40 BDAB CCOC(=O)[C@@H](O)c1ccc(F)c(F)c1 50682567 AGBLMWRLLTXJSX-VIFPVBQESA-N 216.183 1.561 0 40 BDAB in-vitro COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2C 575441079 UAVRXVWYQYUZTM-ZCFIWIBFSA-N 205.213 1.529 0 40 BDAB CCCCC(=O)N[C@@H](C(=O)O)C(C)C 11889779 KYADTFSCDZLZBP-SECBINFHSA-N 201.266 1.402 0 40 BDAB Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 5139190 JBHGEDWWXUCFMD-UHFFFAOYSA-N 244.229 1.258 0 40 BDAB CCOC(=O)c1ccnn1CC(F)(F)F 12394999 WYAGUTATJFIBBM-UHFFFAOYSA-N 222.166 1.622 0 40 BDAB NNc1nncc2c3c(sc12)CCCC3 14988147 GUWLFRUMYFAUMG-UHFFFAOYSA-N 220.301 1.856 0 40 BDAB COc1cccc(NC(=O)CC(C)=O)c1OC 2581341 GNCWGAFYYGBQEM-UHFFFAOYSA-N 237.255 1.621 0 40 BDAB Cc1c(F)cccc1NC(=O)[C@@H]1CCC(=O)N1 175328091 LHHXVUUFEDRVKI-JTQLQIEISA-N 236.246 1.351 0 40 BDAB Cc1cnn(CCN2C[C@H]3CCC[C@H]3C2)c1 334207431 LFJNMMYSWBCWQP-BETUJISGSA-N 219.332 1.923 0 40 BDAB NCc1nnc(S)n1-c1ccc(F)cc1 23230335 YNVYFYBHEVKDIN-UHFFFAOYSA-N 224.264 1.154 0 40 BDAB O=C(O)CC(CC(=O)O)C(F)(F)F 21989645 DBOSNGJVSPCAKD-UHFFFAOYSA-N 200.112 1.114 0 40 BDAB CN(C)[C@H](CN)c1ccc(F)c(F)c1 22165280 AULCFBIWGKOTRZ-SNVBAGLBSA-N 200.232 1.526 0 40 BDAB Cc1ccc(CN2C[C@H](CN)CC2=O)cc1 19669312 MFKGCZYMAQAODY-LBPRGKRZSA-N 218.300 1.302 0 40 BDAB Cc1nccc(N2C[C@H]3CCC[C@@]3(CO)C2)n1 1888843700 VBNSUWAQYITMMD-YPMHNXCESA-N 233.315 1.384 0 40 BDAB Cc1cccc(NC(=O)CNC[C@H]2CCCO2)c1 20055650 AGUJOYWOBAZCQP-CYBMUJFWSA-N 248.326 1.702 0 40 BDAB NC(=S)c1ccccc1-n1cccn1 20077266 RAYHUMOHKQUKKO-UHFFFAOYSA-N 203.270 1.507 0 40 BDAB Nc1ccc(CN2CCOCC2)c(Cl)c1 20192752 DNKXTMCJOGBDQF-UHFFFAOYSA-N 226.707 1.754 0 40 BDAB in-vitro CC[C@H]1CO[C@@H](C)CN1Cc1cc(C)on1 40473985 ATKXBYDWVGRQBY-JQWIXIFHSA-N 224.304 1.982 0 40 BDAB CCOc1ccccc1-n1cnnc1S 20583311 XRZVYUMJRCOXMW-UHFFFAOYSA-N 221.285 1.955 0 40 BDAB COc1cccc(CC(=O)N2CCC[C@H](N)C2)c1 41028677 VUSDKYRJYDFQTR-LBPRGKRZSA-N 248.326 1.187 0 40 BDAB Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1N 21519876 MQFWNZNFPKEBPS-UHFFFAOYSA-N 242.344 1.606 0 40 BDAB in-vitro NC(=O)[C@@H]1CCCN(c2nc3ccccc3o2)C1 22530569 WHLGUODOHSLOPQ-SECBINFHSA-N 245.282 1.530 0 40 BDAB O=C1N[C@@H](O)c2cc(Br)ccc2O1 1574698 SZZCGBBWXAGYEF-ZETCQYMHSA-N 244.044 1.542 0 40 BDAB COC[C@@]1(c2ccccc2)C(=O)N(C)C(=O)N1C 1595654 ZEBSEPPCWXKZPC-CYBMUJFWSA-N 248.282 1.052 0 40 BDAB CC(=O)Nc1ncc2c(n1)-c1ccccc1OC2 1651220 PLDGGNLICCXHKK-UHFFFAOYSA-N 241.250 1.994 0 40 BDAB C/C=C/C(=O)OCC(=O)Nc1ccccc1F 3390228 SGUPMQGWDPALKK-GORDUTHDSA-N 237.230 1.884 0 40 BDAB C[C@@H](NC(=O)Nc1nccs1)[C@@H]1CCCO1 40525551 VIRJZWWCZGFJIC-SFYZADRCSA-N 241.316 1.832 0 40 BDAB CCCn1ccnc1S[C@H](C)C(N)=O 11233485 IKBWWESBYHSZOI-SSDOTTSWSA-N 213.306 1.259 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCCC1 2584219 VDQJAWYQRNBTCR-YTWAJWBKSA-N 235.283 1.132 0 40 BDAB COC(=O)c1[nH]c2ccccc2c1NC=O 8378130 SMHNNHIDQBFFCZ-UHFFFAOYSA-N 218.212 1.523 0 40 BDAB Cc1ccc(NC(=O)CN2CCNC2=S)cc1 8550205 XTGGLVWGGCMGPW-UHFFFAOYSA-N 249.339 1.124 0 40 BDAB CCOC(=O)NC/C=C\CO[C@H]1CCCCO1 8655496 ZTYFPTWEAYWQBJ-QZPNVGJNSA-N 243.303 1.832 0 40 BDAB COCCOc1nc(C(=O)O)cc2ccccc12 36951534 HATIOYCJQRFHEP-UHFFFAOYSA-N 247.250 1.958 0 40 BDAB in-vitro CC(=O)OC12CC3C[C@H](C1)C(=O)[C@H](C3)C2 100072021 HXHDLUJUHIBGGK-WDHPUFTPSA-N 208.257 1.697 0 40 BDAB COC[C@@H](C)NC(=O)c1cnc2ccccc2n1 40472928 WXOXSWCAQIZPIT-SECBINFHSA-N 245.282 1.395 0 40 BDAB CCNc1ccc(C(=O)N2CCCC2)cn1 53278248 ARLYFJRDHUPOMP-UHFFFAOYSA-N 219.288 1.749 0 40 BDAB CNC(=O)CSc1nnc(C(C)(C)C)o1 41369561 YICCYHSORXUSJA-UHFFFAOYSA-N 229.305 1.205 0 40 BDAB C[C@H]1C[C@@H]1c1ccc(CN(CC(N)=O)C2CC2)o1 42145778 CCZGWLFBWUANAT-CABZTGNLSA-N 248.326 1.853 0 40 BDAB Cn1nccc1CNc1cnc2ccccc2n1 54057765 KNUVHZMSKLGMLW-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB CCc1nnsc1C(=O)N[C@@H](C)C1CC1 23040545 PXXZMUWARSRTSK-LURJTMIESA-N 225.317 1.629 0 40 BDAB Cc1ccccc1CC(=O)NC[C@@H](C)C(=O)O 54309548 IPKGITSEPWEIEE-SNVBAGLBSA-N 235.283 1.374 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1ccccc1 42511720 ONAZUGABWSLZRK-NSHDSACASA-N 229.283 1.702 0 40 BDAB Cc1cc(N(C)CCO)ncc1Br 42783484 ALKKMCXRUDTQLC-UHFFFAOYSA-N 245.120 1.581 0 40 BDAB in-vitro CCOc1nc(-c2ccco2)ccc1C(N)=O 1394692 VQGQLSUSVMDHIT-UHFFFAOYSA-N 232.239 1.839 0 40 BDAB CCC[C@@H](NC[C@H]1CCCO1)C(=O)OC 22538747 LKSZPKHNCRYZMP-NXEZZACHSA-N 215.293 1.097 0 40 BDAB C[C@@H](CNC(=O)C1CCC1)CN1CCCC1 55538807 DPNKDPHGLDHYRF-NSHDSACASA-N 224.348 1.635 0 40 BDAB Nc1ncc(-c2ccccc2Cl)c(N)n1 26466001 BVWVBAFKSRBVDR-UHFFFAOYSA-N 220.663 1.961 0 40 BDAB C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 35570870 IPLCSDCAWNDONJ-SFYZADRCSA-N 229.276 1.574 0 40 BDAB in-vitro CCOc1ccc(C(N)=S)cc1OC 3374679 XNFZUJTUOOAARW-UHFFFAOYSA-N 211.286 1.728 0 40 BDAB in-vitro O=C(O)c1ccc(CNC[C@H]2CCCO2)cc1 10474518 ZDEDVQHLYSGNFB-GFCCVEGCSA-N 235.283 1.653 0 40 BDAB Cc1cccc(-c2noc(CCCC(N)=O)n2)c1 2205932 OPPGUIGPWRRQGF-UHFFFAOYSA-N 245.282 1.853 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C2=O 26898182 CGBZZSVXPMUYMV-HTQZYQBOSA-N 211.261 1.585 0 40 BDAB COC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C 22052588 HMITWDFQTIEUAV-ZETCQYMHSA-N 245.275 1.032 0 40 BDAB in-vitro c1nc2n(n1)C[C@@H](NCc1ccsc1)CC2 69571201 HRKOACDLFZIZOR-JTQLQIEISA-N 234.328 1.444 0 40 BDAB Nc1nc(Cl)cc(N2CCSC2)n1 69900283 HTNDEVJXPKBBKC-UHFFFAOYSA-N 216.697 1.223 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(C)cc1C 9576018 OOCXAWCYZZQWEB-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CC(C)NCc1nc2ccccc2c(=O)[nH]1 19770059 DZANRMGVFWERGK-UHFFFAOYSA-N 217.272 1.421 0 40 BDAB in-vitro Cc1cc2nc3n(c(=O)c2[nH]1)CCCCC3 96530276 QGLHERIVZNFIGJ-UHFFFAOYSA-N 217.272 1.759 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CCCNC2)n1 19814004 UQZKVMVFUAGCDX-JTQLQIEISA-N 219.288 1.328 0 40 BDAB in-vitro Cc1ccc(N[C@@H](C)CS(C)(=O)=O)c(C)n1 87151795 LGCQGYNJDPIKMG-VIFPVBQESA-N 242.344 1.543 0 40 BDAB O=C(N[C@H]1CCc2nccn2C1)[C@@H]1CC=CCC1 97197806 PZPSVHPFVUEDFR-NEPJUHHUSA-N 245.326 1.670 0 40 BDAB CCOC(=O)C(=O)Oc1ccc2nccnc2c1 408975042 IYLGYAMAVUOGLA-UHFFFAOYSA-N 246.222 1.098 0 40 BDAB CCOC(=O)[C@H](N)Cc1ccc(C)cc1 61892914 PEUZUZQAZAJKST-LLVKDONJSA-N 207.273 1.428 0 40 BDAB CC(C)c1nnc2ccc(N3CCOCC3)nn12 32090355 QWBQKJYZSXYWLV-UHFFFAOYSA-N 247.302 1.084 0 40 BDAB CCOC(=O)Cn1c(C)cc(C=O)c1C 37472706 LNMFDUNBZWQDOA-UHFFFAOYSA-N 209.245 1.481 0 40 BDAB N[C@H](Cc1c(F)ccc(F)c1Cl)C(=O)O 33620939 YJBUWXDINABXBB-SSDOTTSWSA-N 235.617 1.573 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 35959495 BURUOSVFDDMBSV-NSHDSACASA-N 247.294 1.829 0 40 BDAB CC1CCN(C(=O)c2n[nH]cc2Cl)CC1 35670794 XWZNDFUTLZPUCR-UHFFFAOYSA-N 227.695 1.935 0 40 BDAB CCN(CC)c1ncc(CCO)cc1C 72221127 SNFGXIQNTRIOQO-UHFFFAOYSA-N 208.305 1.771 0 40 BDAB CN1CCC(CC(=O)NCc2cccnc2)CC1 74920922 DKOZYEHEHNRYDJ-UHFFFAOYSA-N 247.342 1.430 0 40 BDAB C[C@@H]1CCCCN1C(=O)CCc1cnn(C)c1 35670747 ZRGQWPYJVXMGFT-LLVKDONJSA-N 235.331 1.754 0 40 BDAB Nc1ncccc1-c1ccc(C(=O)O)o1 34924655 VXCZOAQZFOVXGU-UHFFFAOYSA-N 204.185 1.622 0 40 BDAB Cc1ccnc([C@@H]2CCN(c3ncccn3)C2)n1 72381827 GYSLUCWHQHEDLH-LLVKDONJSA-N 241.298 1.569 0 40 BDAB CCOCCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 71789826 NNCLXDFOVCATLM-HBNTYKKESA-N 210.273 1.778 0 40 BDAB CNCc1sc(N(C)C)nc1C(F)(F)F 216616031 ATYHNTZYYYRWGG-UHFFFAOYSA-N 239.266 1.947 0 40 BDAB Cc1ccc(-c2nc3nccnc3c(=O)o2)cc1 71255916 MXXYNSONPWDMOL-UHFFFAOYSA-N 239.234 1.953 0 40 BDAB Cc1ccc(-n2nccc(C(=O)O)c2=O)c(C)c1 225790838 VTUVIUVCSGFHAI-UHFFFAOYSA-N 244.250 1.548 0 40 BDAB C[C@H]1CNCCN1Cc1ccccc1F 41217535 RKYOOCCUGSVQCL-JTQLQIEISA-N 208.280 1.619 0 40 BDAB O=S1(=O)C2(Cl)C=C[C@H]3[C@@H](C=C2)C31Cl 45028175 YZJARSQPHZJMDQ-XEDAXZNXSA-N 237.107 1.657 0 40 BDAB Cc1nsc(N[C@H]2CCCC[C@H]2O)n1 83648542 WAMJLXZXJTUDPS-JGVFFNPUSA-N 213.306 1.562 0 40 BDAB CC(=O)c1cccc(NC(=O)c2c[nH]nc2N)c1 49467223 HKSNQLLBZAGRGL-UHFFFAOYSA-N 244.254 1.447 0 40 BDAB CCCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 41194478 FPVLNZAIMLDQNK-WDEREUQCSA-N 211.305 1.957 0 40 BDAB NNCCc1ccc(C(F)(F)F)cc1F 199540193 SNAMKXMFRLRUOS-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB Cc1noc(CN2CCc3sccc3C2)n1 44897068 MSAXEYBIBLADCF-UHFFFAOYSA-N 235.312 1.998 0 40 BDAB CC(=O)Nc1ccc(OC2CCNCC2)cc1 42782846 CRESQTOXLGCJJR-UHFFFAOYSA-N 234.299 1.776 0 40 BDAB CN1C(=O)C(c2ccccc2)=N[C@]12CCCNC2 96516441 BRZXSLZPJRIPNK-CQSZACIVSA-N 243.310 1.027 0 40 BDAB COC(=O)c1ccc(N2C[C@H]3CCC[C@H]3C2)nn1 96462063 LHFHIYPHOJCWPH-AOOOYVTPSA-N 247.298 1.500 0 40 BDAB CC[C@@H](C)[C@H](N)c1nc(O)c2ccncc2n1 96510444 JQTFBPXJFVGEPQ-XCBNKYQSSA-N 232.287 1.776 0 40 BDAB CC(C)(O)CN1CCC[C@@H](c2cc[nH]n2)C1 95349667 YIZWGFOEOAERGZ-SNVBAGLBSA-N 223.320 1.360 0 40 BDAB CCOC(=O)C(=O)c1cc(F)c(F)cc1F 233688539 VCTBJFYGBUJZTG-UHFFFAOYSA-N 232.157 1.850 0 40 BDAB CC(C)OCCCN(CCN)Cc1ccco1 96523720 DVOYYCOIBBPUBC-UHFFFAOYSA-N 240.347 1.855 0 40 BDAB COCc1nc2n(n1)[C@H](c1ccco1)C[C@@H](C)N2 95475424 BLLQBITXBZRZDC-BDAKNGLRSA-N 248.286 1.811 0 40 BDAB NC12CC(C(=O)OCc3ccccc3)(C1)C2 253181051 GCDFOINIUNJBNE-UHFFFAOYSA-N 217.268 1.611 0 40 BDAB COc1cc2c(cc1[C@H]1NCCS1)OCO2 253408255 XJWNKJQPBGHFRS-NSHDSACASA-N 239.296 1.759 0 40 BDAB O=C(O)c1cccnc1-c1ccncc1 47214416 NCCPVQJIWQAVMU-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB O=C(NC[C@@H](O)c1ccsc1)c1cnccn1 56906121 UMXDGGPWHXSHCB-SNVBAGLBSA-N 249.295 1.002 0 40 BDAB C[C@H]1C(=O)CC(=O)N1Cc1ccccc1 79019348 VWJMJWRMYMVQIU-VIFPVBQESA-N 203.241 1.377 0 40 BDAB CC(C)OC[C@@H](O)CN[C@@H](C)C(C)(C)C 89887793 VREVIQZMKZVJKW-QWRGUYRKSA-N 217.353 1.797 0 40 BDAB Cc1cc(CN2C[C@@H]3COC[C@H]3C2)no1 1776001585 XYZFGOKXPJXOSG-NXEZZACHSA-N 208.261 1.061 0 40 BDAB O=C(O)COc1ccc2c3c1C(=O)CC[C@@H]3CO2 1617931 MOHAHZFZIGKDJX-SSDOTTSWSA-N 248.234 1.603 0 40 BDAB NCc1ccc(N2CCCC[C@H]2CCO)nc1 19257592 FBNWJFRXSWNVFP-LBPRGKRZSA-N 235.331 1.282 0 40 BDAB O=c1ccc(-c2cccc(F)c2)nn1C1CNC1 1888850346 FBJKTKYJDQQFQT-UHFFFAOYSA-N 245.257 1.194 0 40 BDAB COC(=O)c1cc(C2CCOCC2)on1 261264451 GWJDZPZTCDCODH-UHFFFAOYSA-N 211.217 1.355 0 40 BDAB CCNS(=O)(=O)c1ccc(F)cc1F 13938540 MHUOTEXKCWHNAY-UHFFFAOYSA-N 221.228 1.263 0 40 BDAB CCOC(=O)/C=C1\CC[C@H](C)n2c1nccc2=O 1589257 AAVDQVSOXCAQHV-WKMLFNHBSA-N 248.282 1.545 0 40 BDAB COc1ccc(NC(=O)c2c[nH]ccc2=O)cc1 22073315 UNZXCBHXFCHUSE-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB Cc1cccc(CN2C(=O)[C@H]3CCCN3C2=O)c1 32889050 PPRINKUANWPXAR-GFCCVEGCSA-N 244.294 1.922 0 40 BDAB CC(C)[C@@H](NC(=O)c1ccc(N)cc1)C(=O)O 33434393 ZVDDSFYGWFRSGL-SNVBAGLBSA-N 236.271 1.108 0 40 BDAB Cn1c(CC(=O)O)nnc1-c1ccccc1 47844085 OWMDBRYEFDQYBC-UHFFFAOYSA-N 217.228 1.109 0 40 BDAB in-vitro O=C(Nc1ccccc1F)N1CCC[C@H](O)C1 24894733 SSZIOMYNIRICEY-VIFPVBQESA-N 238.262 1.814 0 40 BDAB CC[C@H]1CN([C@H](C(N)=O)c2ccccc2)CCO1 34871967 ZRIAGSDXWOUEKL-STQMWFEESA-N 248.326 1.324 0 40 BDAB CCOC(=O)C(Cl)(Cl)C(=O)OCC 1603458 QVRUXRSUYSWFJN-UHFFFAOYSA-N 229.059 1.287 0 40 BDAB CCN(CCOC)c1nsnc1OC(C)C 2332472 ATMAQGXSGIOQTM-UHFFFAOYSA-N 245.348 1.798 0 40 BDAB O=C1c2ccccc2C(=O)N1O[C@@H]1CCCCO1 2379663 HCTSKKKGJQTHDG-LLVKDONJSA-N 247.250 1.741 0 40 BDAB NC(=O)c1cccc(NCc2ccco2)c1 1609140 DSLVTQBOQCMTEV-UHFFFAOYSA-N 216.240 1.991 0 40 BDAB CN(C)c1nc(C(=O)O)c2ccccn12 107374587 QZAJSEWXOBWWEX-UHFFFAOYSA-N 205.217 1.099 0 40 BDAB CN(C)c1ccc(C(=O)NCC2CC2)cc1 57547504 ALJFNSSEGAKNLJ-UHFFFAOYSA-N 218.300 1.892 0 40 BDAB O=C1c2ccccc2C(=O)N1Cc1c[nH]cn1 88759689 AZACDSRNFWQSIG-UHFFFAOYSA-N 227.223 1.206 0 40 BDAB c1cncc(-c2ccnn2CN2CCOCC2)c1 58086700 QIFDEGOIAPGFKZ-UHFFFAOYSA-N 244.298 1.235 0 40 BDAB CCC(=O)[C@@]12[C@@H]3C=C[C@@H](C3)[C@@H]1C(=O)[C@H]1O[C@@H]12 100716711 AQVFGRJXNKXYLX-TUHWWVEJSA-N 218.252 1.124 0 40 BDAB NC1CCN(Cc2cccnc2Cl)CC1 52709496 LFRBELWFKAVITQ-UHFFFAOYSA-N 225.723 1.658 0 40 BDAB Cc1ncsc1C(=O)NCc1ccncc1 44939185 UJMDFJHZMNXXIU-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB C[C@@H](NC(=O)c1cccnc1)c1ccccn1 28781040 AYBYRNLODOQBNU-SNVBAGLBSA-N 227.267 1.968 0 40 BDAB CN(CCc1ccncc1)c1ccc(N)cn1 11568726 YSSQPGCRNASJOL-UHFFFAOYSA-N 228.299 1.738 0 40 BDAB CON(C)C(=O)CCCNC(=O)OC(C)(C)C 59570919 CRDBABWMOLDZLV-UHFFFAOYSA-N 246.307 1.311 0 40 BDAB CSc1cccc(Nc2cn[nH]c(=O)n2)c1 11991007 JPUDUWRTUUWMBN-UHFFFAOYSA-N 234.284 1.630 0 40 BDAB O=C(O)[C@@H]1CNC[C@@H]1c1ccc(Cl)cc1 56958642 UOAQYJHCQPXLOP-NXEZZACHSA-N 225.675 1.728 0 40 BDAB CN1CC(=O)N(Cc2ccccc2)C1=S 2799704 WTKNWUIGQXTKOY-UHFFFAOYSA-N 220.297 1.246 0 40 BDAB CCCS(=O)(=O)Nc1cnc(C2CC2)nc1 95939342 QQBUIPYBBMCEBY-UHFFFAOYSA-N 241.316 1.506 0 40 BDAB C[C@@H](NC(=O)Nc1ccccn1)[C@@H]1CCCO1 46972570 CQFYOPXSQSRGRY-ZJUUUORDSA-N 235.287 1.771 0 40 BDAB CCNC(=O)/C=C/c1ccc2c(c1)OCO2 12341634 OHQRHCPRPLNTLM-GQCTYLIASA-N 219.240 1.565 0 40 BDAB Cc1ccc(O[C@H]2C[C@H]3CNCCN3C2)cc1 107243948 HBGDTJGRCMSULY-JSGCOSHPSA-N 232.327 1.420 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(-n2cccn2)nc1 12545851 IDPABVYRTNNWRU-MWLCHTKSSA-N 242.282 1.862 0 40 BDAB CCOC[C@@H]1CNCc2cnn(CC)c21 306144720 ZMYZAKVSHOKPJJ-JTQLQIEISA-N 209.293 1.126 0 40 BDAB CCOC(=O)C(=O)Nc1ccc(CC)cc1 4201451 STGCGDAOTAGJJA-UHFFFAOYSA-N 221.256 1.751 0 40 BDAB O=C(NCCCc1ccccc1)[C@@H]1CCCO1 6338990 KPOCQPICOFBTSZ-ZDUSSCGKSA-N 233.311 1.914 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(OC)cc1O 19837183 ZKTHWIWOUKBXMU-MRVPVSSYSA-N 223.272 1.929 0 40 BDAB O=C(c1[nH]nc2c1CCCC2)n1ccnc1 6498227 BKHZUOMEQZZTOJ-UHFFFAOYSA-N 216.244 1.174 0 40 BDAB CC[C@H](C)NC(=O)N[C@H](CCSC)C(=O)O 15996186 MNNVREBBUWVNQK-JGVFFNPUSA-N 248.348 1.290 0 40 BDAB O=C(N[C@H]1CC[C@H](C(=O)O)C1)c1ccsc1 85006530 LGYHRROWGFYRPZ-CBAPKCEASA-N 239.296 1.731 0 40 BDAB CSCC(=O)N1CCC[C@H](c2ccn[nH]2)C1 72282810 RYJGDAWDWHRWBW-VIFPVBQESA-N 239.344 1.479 0 40 BDAB CC1(C(=O)Nc2ccncc2O)CCC1 97237573 BDRFEGDDSDDHFZ-UHFFFAOYSA-N 206.245 1.916 0 40 BDAB COC(=O)CCC(=O)NCc1cccs1 74985957 HTZYKENYBLIHMQ-UHFFFAOYSA-N 227.285 1.318 0 40 BDAB COc1ccc2[nH]c3c(NN)ncnc3c2c1 408712500 XAOABNLKKSKRHN-UHFFFAOYSA-N 229.243 1.405 0 40 BDAB NC[C@@]1(CO)C[C@@H]1c1cc(F)ccc1F 62713735 PGMLHHHLDWBQTK-MWLCHTKSSA-N 213.227 1.390 0 40 BDAB c1cc2c(cc1N1CCOCC1)NCC2 32010279 RWNVMXMUXVGBBO-UHFFFAOYSA-N 204.273 1.491 0 40 BDAB CC1=C(CCCC[C@H](O)[C@@H](C)O)COC1=O 31165442 HNNQILZBIHECCU-KOLCDFICSA-N 228.288 1.162 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCCC[C@H]1CON 32015928 RTMBGMFTNVNZRY-VIFPVBQESA-N 230.308 1.666 0 40 BDAB COC(=O)[C@@H](O)[C@H]1CC[C@H](C)C1(C)C 72207052 MRGRBKDXSNVYGY-YIZRAAEISA-N 200.278 1.593 0 40 BDAB CC[C@H](O)c1cnc(N2CCN(C)CC2)cc1C 72223603 WBSBONZZHDPEEQ-ZDUSSCGKSA-N 249.358 1.585 0 40 BDAB CCN(CC)[C@H](c1ccccc1)[C@@H](CN)CO 72210337 FYOOYRIPBTWIDE-UONOGXRCSA-N 236.359 1.637 0 40 BDAB COc1cccc(C[C@@H]2CNCCO2)c1 71510376 UISHTKQOSMMBMW-GFCCVEGCSA-N 207.273 1.226 0 40 BDAB CC(=O)N1CCC[C@@H](Cc2cnccn2)C1 72187719 FWWDHGHLCHHJRB-NSHDSACASA-N 219.288 1.278 0 40 BDAB O=C(O)c1cccc(CC2OCCO2)c1 43214132 OZMJVFGAVKZJMT-UHFFFAOYSA-N 208.213 1.300 0 40 BDAB Cc1ccc2c(c1)c(=O)ccn2CC(=N)N 78400814 ASELQBBLDPCPGU-UHFFFAOYSA-N 215.256 1.246 0 40 BDAB CCOC(=O)[C@]12CC[C@](C)([C@H](O)[C@@H]1O)C2(C)C 85398697 JXVPXLUKVOOAKQ-DTVLGXAZSA-N 242.315 1.098 0 40 BDAB COCCSc1ccc(C(=O)O)c(C)n1 133904865 LBJVYDMZQLPNLR-UHFFFAOYSA-N 227.285 1.827 0 40 BDAB Nc1cnc([C@H]2CCNC(=O)C2)c(Cl)c1 199780315 MAVWJVNQOVOVMJ-LURJTMIESA-N 225.679 1.311 0 40 BDAB O=C(O)c1ccn(-c2ncnc3ccccc23)n1 80051397 OWMJJHUMCMBUHB-UHFFFAOYSA-N 240.222 1.514 0 40 BDAB O=C(NCC[C@H](O)C1CC1)c1ccsc1 77107468 RLMOBYPAWAUGCE-JTQLQIEISA-N 225.313 1.639 0 40 BDAB C[C@H](N)COCc1c(F)cccc1F 89262673 PWCFJODXYBAUMJ-ZETCQYMHSA-N 201.216 1.829 0 40 BDAB Cc1nc(-c2ccncc2)n2c(=O)[nH]nc2c1C 45955643 WKSZJSBUYDPUEB-UHFFFAOYSA-N 241.254 1.096 0 40 BDAB O=C(O)C[C@H]1CCN(Cc2ccccn2)C1 42784373 OTAYBGXXWCJNOO-SNVBAGLBSA-N 220.272 1.378 0 40 BDAB CC(C)(C)OC(=O)N1CCC(C(=O)CO)CC1 87492877 KJEHYFIHBRGGFK-UHFFFAOYSA-N 243.303 1.195 0 40 BDAB CCc1ccccc1C[C@H](C(=O)O)N(C)C 225142461 SLNUZJKVTINGKX-GFCCVEGCSA-N 221.300 1.806 0 40 BDAB COc1ccc(Cn2nnc(N)c2C)cc1 86491996 PVIIFZULLHPAJN-UHFFFAOYSA-N 218.260 1.226 0 40 BDAB Cc1ccc(C(=O)NC2COC2)cc1F 94711075 FIUSGWBNFUAVKJ-UHFFFAOYSA-N 209.220 1.263 0 40 BDAB C[C@@H]1CC[C@@H](C(N)=O)CN1c1ncccc1F 97104560 OTZNMLSNEGNWIE-RKDXNWHRSA-N 237.278 1.311 0 40 BDAB CNc1nn(-c2ccccc2F)nc1C(=O)O 256048880 WUXBHMSOJMBNIP-UHFFFAOYSA-N 236.206 1.146 0 40 BDAB CCOCCN1CCC[C@@H](Cc2ccn[nH]2)C1 257253365 JYPGHPLGFHOVRY-LBPRGKRZSA-N 237.347 1.701 0 40 BDAB Cc1c[nH]nc1Cn1cnc2c1CCCC2 628371904 NHBDTYWPJQHFAI-UHFFFAOYSA-N 216.288 1.842 0 40 BDAB Cc1cncc(N2C[C@H]3C[C@H]2CS3)n1 575607072 KKJCXMXXUFDACM-DTWKUNHWSA-N 207.302 1.479 0 40 BDAB CC(C)[C@@H]1CC[C@@H](C)CCN1CC(N)=O 71910204 VKVMQLRLDFGMLU-MNOVXSKESA-N 212.337 1.618 0 40 BDAB CC(C)(C)OC(=O)Nc1cnc(C=O)cn1 33414764 ARENRXTXYPJFQV-UHFFFAOYSA-N 223.232 1.636 0 40 BDAB in-vitro Cc1cc(C(=O)N[C@H]2CCN3CCCC[C@@H]23)no1 60568148 BZOXAWJIVNFDHA-JQWIXIFHSA-N 249.314 1.340 0 40 BDAB CC(C)C(=O)Nc1cc(N2CCCC2)ncn1 77198051 RIBOKISDOYYBNM-UHFFFAOYSA-N 234.303 1.671 0 40 BDAB Cc1noc(-c2ccc(OCC(=N)NO)cc2)n1 504065684 AJNGFMISSZLJSE-UHFFFAOYSA-N 248.242 1.380 0 40 BDAB CC(C)=CC(=O)N1CC[C@@H](Oc2cccnn2)C1 225414618 PRBKCHKJQTYTAY-LLVKDONJSA-N 247.298 1.423 0 40 BDAB COC(=O)C1=CNC(=O)C[C@H]1c1ccccc1 3846697 GGOMXHUWAJAFMT-JTQLQIEISA-N 231.251 1.347 0 40 BDAB biogenic CC1=NCCN1S(=O)(=O)c1ccc(F)cc1 20405822 DPBNEFWNHDSJOZ-UHFFFAOYSA-N 242.275 1.248 0 40 BDAB N[C@H]1Cc2cc(Br)ccc2NC1=O 34368791 ILOFLTSKJUDRAP-ZETCQYMHSA-N 241.088 1.271 0 40 BDAB C/C=C\CC1(C/C=C/C)C(=O)NC(=O)NC1=O 17323206 OJXLDQJJHBLYOT-CIIODKQPSA-N 236.271 1.271 0 40 BDAB Nc1nc(SCC(=O)O)nc2ccccc12 5800553 IAKGPNRIRSIVHL-UHFFFAOYSA-N 235.268 1.389 0 40 BDAB C[C@H](N)C(=O)NCc1ccc(Cl)cc1 11957434 PXOHVEWKXHOMBP-ZETCQYMHSA-N 212.680 1.303 0 40 BDAB O/N=c1/c(=N/O)c2cccc3cccc1c32 17288455 ZBHVKJFVTXXTEQ-PHEQNACWSA-N 212.208 1.448 0 40 BDAB CC(C)Oc1cccc(N2CCNCC2)c1 19688509 FXQBSUBCXFCTEA-UHFFFAOYSA-N 220.316 1.883 0 40 BDAB CC(=O)Nc1ccc(C(=O)CCN(C)C)cc1 168381999 FFWDHGWUSVRVLV-UHFFFAOYSA-N 234.299 1.779 0 40 BDAB Cc1ccc(N2C[C@]3(CCNC3)OC2=O)cc1 205684550 RFBICWDTFPDWCU-CYBMUJFWSA-N 232.283 1.684 0 40 BDAB Cn1ncc2c1CCC[C@H]2NCc1cccnc1 30908739 HQWJPGRCQMXGEU-CYBMUJFWSA-N 242.326 1.982 0 40 BDAB Cc1cccc(OCCN2CCC[C@H]2C(=O)O)c1 35302180 UBNGNCKEVBZRHC-ZDUSSCGKSA-N 249.310 1.923 0 40 BDAB COC[C@H](C)NC(=O)c1cccc(C)n1 24754266 MJLXRAQLDYLGTR-VIFPVBQESA-N 208.261 1.155 0 40 BDAB COc1ccccc1-n1nc(C)c(CCO)c1O 9939728 ABSGGCYBEQGPQF-UHFFFAOYSA-N 248.282 1.430 0 40 BDAB Cc1nccc(N(C2CC2)[C@@H]2CC[C@H]2O)n1 585298499 WCEUXOZABJYESV-GHMZBOCLSA-N 219.288 1.277 0 40 BDAB CC1(O)CN(Cc2ccc3ncccc3c2)C1 89647016 MDFZRKOABAOGTI-UHFFFAOYSA-N 228.295 1.801 0 40 BDAB COc1ccccc1OC[C@H](O)CNC(C)C 513 LFTFGCDECFPSQD-LLVKDONJSA-N 239.315 1.433 0 40 BDAB world COC(=O)[C@@H]1CC(=O)Nc2ccccc21 32010419 XSQXXTZNJGFELQ-MRVPVSSYSA-N 205.213 1.285 0 40 BDAB COC(=O)C12C3C4C1C1C2C3C41Br 332295 AYRUWJVGHGZOKB-UHFFFAOYSA-N 241.084 1.045 0 40 BDAB C[C@H](NC(=O)[C@@H]1C[C@@H]1C)c1nnc2ccccn12 32809124 VJYJKQVFPZXFRW-LPEHRKFASA-N 244.298 1.563 0 40 BDAB CC(C)[C@@H](NCc1ccccn1)C(=O)O 21951331 PAGOTMUQCHLDNG-SNVBAGLBSA-N 208.261 1.280 0 40 BDAB in-vitro Cc1cc(C(=O)NCCc2cccc(F)c2)[nH]n1 54131784 QIXXZEFUPYHISJ-UHFFFAOYSA-N 247.273 1.830 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1ccc(OC)cc1 120424 CVZUMGUZDAWOGA-NXEZZACHSA-N 208.213 1.308 0 40 BDAB CCOC(=O)C[C@@H]1C[C@@H](C)[C@H](O)C1(C)C 1627024 UKCJPXZHJFXEOP-YWVKMMECSA-N 214.305 1.983 0 40 BDAB O=c1ccn(Cc2ccccc2)c(=S)[nH]1 1686083 BAVDYQXONFAIAU-UHFFFAOYSA-N 218.281 1.954 0 40 BDAB CC(C)NC(=O)c1cnn(C)c1Cl 160105 XIJZMYRMOZZHRL-UHFFFAOYSA-N 201.657 1.212 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(C)s1 40459913 NJXPLLRYOCECGU-ZETCQYMHSA-N 213.302 1.821 0 40 BDAB O=C1CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 100670898 CQHXOMPXELMNFT-VXGBXAGGSA-N 243.262 1.545 0 40 BDAB NC1CCN(c2ccc(C(=O)O)cc2)CC1 50913201 MNDXSKUJAFLWKY-UHFFFAOYSA-N 220.272 1.312 0 40 BDAB in-vitro CCN(CC)CCNC(=O)c1ccncc1 4214796 NATGYNRBXIXCAS-UHFFFAOYSA-N 221.304 1.153 0 40 BDAB Nc1ccn(-c2ccc(Br)cn2)n1 40516766 HFRPCUVTYIDKFX-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB O=C(c1cnns1)N1CCc2ccccc21 40554561 BTUYGOMNGRPIOE-UHFFFAOYSA-N 231.280 1.741 0 40 BDAB Cc1ccc(NNC2=NC(=O)NC(=O)C2)cc1C 6488168 LSVFPOJHNUYNBK-UHFFFAOYSA-N 246.270 1.258 0 40 BDAB CCCCNC(=O)C(=O)N1CCCCCC1 6647980 UBNZHKIGASTUAE-UHFFFAOYSA-N 226.320 1.305 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1 104468689 QCMOOMFLHZAZRW-AAXDQBDMSA-N 249.335 1.858 0 40 BDAB CCC(=O)N1N=C(C)C[C@@]1(O)c1cccnc1 209344 TUHGHJKMKSUGGP-GFCCVEGCSA-N 233.271 1.245 0 40 BDAB Cc1nn(C)c(C)c1C(=O)C1C(=O)CCCC1=O 103619359 NSENTWIRLGLMMT-UHFFFAOYSA-N 248.282 1.158 0 40 BDAB COc1ccc(OC)c2c(=O)cc(C(=O)O)[nH]c12 8581036 XSOWVTSDTRMVPW-UHFFFAOYSA-N 249.222 1.244 0 40 BDAB CC[C@@]1(c2ccccc2)SC(N)=NC1=O 8612666 ACMHWMJIDOXZNF-NSHDSACASA-N 220.297 1.880 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1cccc(F)c1 8699278 DHNONVNQXOJHJT-MNOVXSKESA-N 223.247 1.302 0 40 BDAB CC1CCN([C@@H](C)C(=O)NC2CC2)CC1 32751305 ORTSEUMUVPTDRH-JTQLQIEISA-N 210.321 1.385 0 40 BDAB CC(=O)NC(=S)Nc1cc(C)ccn1 9064213 KQPUHFFOWYJNTH-UHFFFAOYSA-N 209.274 1.223 0 40 BDAB CCNC(=O)c1cccc(OC)c1OC 496521 PZINLLJOWIFBCI-UHFFFAOYSA-N 209.245 1.454 0 40 BDAB CC(C)(C)NC(=O)Cn1cc(Cl)cn1 41368009 MWHICQKANWBWBT-UHFFFAOYSA-N 215.684 1.451 0 40 BDAB CC(=O)Nc1cccc([S@](C)(=N)=O)c1 100507221 GVQJVUWSJHLNQS-CQSZACIVSA-N 212.274 1.680 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)n(C)n1 28575870 NBJFEHVLRULGGM-NXEZZACHSA-N 235.331 1.847 0 40 BDAB CC1CCN(C(=O)[C@H]2CCCN(C)C2)CC1 58405669 RKFJLKUHQKPBKA-LBPRGKRZSA-N 224.348 1.587 0 40 BDAB O=C(O)CNc1ccc(F)c(Cl)c1 20232044 QTJRNTGEDLQKDQ-UHFFFAOYSA-N 203.600 1.976 0 40 BDAB COC[C@@H](O)CSCc1ccccc1 23114718 GAXBDASPXNHBPT-LLVKDONJSA-N 212.314 1.927 0 40 BDAB Cc1ccccc1CCC(=O)N1CCNC[C@@H]1C 54369383 TVFCQXFIADEGAO-ZDUSSCGKSA-N 246.354 1.748 0 40 BDAB COCC(=O)N(C)[C@@H]1CCc2ccccc21 42700522 LXYRZEPSPZMNCU-GFCCVEGCSA-N 219.284 1.779 0 40 BDAB COc1cc(CN[C@H]2C[C@@H]2C)cc2c1OCO2 105438095 GUEZTGKIENQHRN-WPRPVWTQSA-N 235.283 1.922 0 40 BDAB C=CC(=O)NC[C@@H]1CCN(CC(F)(F)F)C1 37485273 BJTUDPAAJKJISX-QMMMGPOBSA-N 236.237 1.173 0 40 BDAB CC(C)=C[C@H]1[C@H](C(=O)Nc2nc[nH]n2)C1(C)C 26259211 WRORRXUMVNONTP-DTWKUNHWSA-N 234.303 1.982 0 40 BDAB Cc1ccc(C(=O)OCC(=O)NC(C)C)cc1 3388115 GUHABBJXZOKBLO-UHFFFAOYSA-N 235.283 1.676 0 40 BDAB O=C(NCC1CCCCC1)c1cc[n+]([O-])cc1 68324587 YLKNNHOAWGKDLW-UHFFFAOYSA-N 234.299 1.630 0 40 BDAB Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)c(C)c1 38478124 WWSGROVFBXOALE-UHFFFAOYSA-N 232.239 1.481 0 40 BDAB COc1cccc(Cc2nnc(N)s2)c1 3716258 ZCGKFLJMXCVTPS-UHFFFAOYSA-N 221.285 1.720 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)C2CCCC2)[C@H]1CN 69726119 OFDJKRXKBJGAKI-PWSUYJOCSA-N 224.348 1.762 0 40 BDAB Cc1ccc(-c2nnc(S)n2CC(=O)O)cc1 4206449 MVJCJQYGDLMMDC-UHFFFAOYSA-N 249.295 1.627 0 40 BDAB CNC(=O)CSc1ccc2c(c1)OCCO2 6578859 JWHQVZSPDSECBG-UHFFFAOYSA-N 239.296 1.296 0 40 BDAB O=C(O)c1cccnc1NCc1cccnc1 5616462 RDEYKVRQQFSXOE-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB Cc1ccsc1CN(C)[C@H](C)C(N)=O 15311881 AUBJCHHZXNRIHK-MRVPVSSYSA-N 212.318 1.362 0 40 BDAB Cc1ccccc1O[C@@H](C)C(=O)N1CCNCC1 19503209 HDAIQFWPPDZQKO-LBPRGKRZSA-N 248.326 1.194 0 40 BDAB in-vitro O=C(NCc1cccc(CO)c1)[C@H]1CCCCO1 71354164 ZXDSXHVCALZNCH-CYBMUJFWSA-N 249.310 1.364 0 40 BDAB C[C@H](C[C@H](O)c1ccco1)NCc1cnn(C)c1 95448850 GQFCMFZSXRZVGF-PWSUYJOCSA-N 249.314 1.615 0 40 BDAB CCOc1ccccc1CN1CCN[C@H](C)C1 88058730 YHAJOCNYYYZFTC-GFCCVEGCSA-N 234.343 1.879 0 40 BDAB in-vitro CNC(=O)CN1CCC[C@H]1COc1ccccc1 79100139 ASTXZTZJNIDHOG-LBPRGKRZSA-N 248.326 1.276 0 40 BDAB CC[C@H]1Oc2cc([C@H](C)N)ccc2NC1=O 74942064 VRQXDMHDNLLYPY-OIBJUYFYSA-N 220.272 1.816 0 40 BDAB in-vitro O=C1NC(=O)[C@H](c2cccc(C(F)(F)F)c2)N1 60392905 HSWNRVZIMFXLDK-ZETCQYMHSA-N 244.172 1.586 0 40 BDAB Cc1cccc(Nc2ncc(C)c(=O)n2N)c1 408982815 ZHDHIFYOFNHKHQ-UHFFFAOYSA-N 230.271 1.318 0 40 BDAB CCC(=O)N([C@H](C)CC)[C@@H]1CCS(=O)(=O)C1 217353531 PYPJXFGFZSQIJH-NXEZZACHSA-N 247.360 1.211 0 40 BDAB CC(=O)N1CCN(C(=O)CC(C)(C)C)CC1 32873666 BKWSZTRNTPTLJT-UHFFFAOYSA-N 226.320 1.113 0 40 BDAB Cn1cc(C=O)c(C(=O)OC(C)(C)C)n1 521398950 BLEJZDPDYUGURI-UHFFFAOYSA-N 210.233 1.188 0 40 BDAB COc1cccc(-n2nc(C)cc2C(=O)O)c1 77606402 MDACRGDBERMROF-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB CC(=O)N1CCC[C@@H]1c1cncc(C)n1 72381472 DWETZTPJUDQIQW-LLVKDONJSA-N 205.261 1.468 0 40 BDAB CCCNC(=O)c1ccc2c(c1)ncn2C 74705386 GCDSDYNQOZHRQE-UHFFFAOYSA-N 217.272 1.713 0 40 BDAB OC[C@H]1CNc2cc(C(F)(F)F)ccc2O1 75883500 AJVKFMRBXWPQPV-SSDOTTSWSA-N 233.189 1.871 0 40 BDAB Cn1nccc1/C=C/C(=O)NCc1ccco1 36397200 QPMWESDVAIWURL-SNAWJCMRSA-N 231.255 1.343 0 40 BDAB Cc1nc(N2CCCCC2)ccc1CN 72224540 PISFWUIQOAHLKC-UHFFFAOYSA-N 205.305 1.839 0 40 BDAB CSc1nccc(OC[C@@H]2CCCN2)n1 72203072 JOVYXUWBSMNYJZ-QMMMGPOBSA-N 225.317 1.329 0 40 BDAB CN1C(=O)[C@@H](N)[C@@H]1c1ccc(Cl)cc1 72228283 QZJGSLDHBOPDRJ-IUCAKERBSA-N 210.664 1.180 0 40 BDAB COc1ccc(-c2cccc(C(=O)O)c2)nn1 47476118 PDZSHMXZQBOSJN-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB O=C(O)c1cnc(-c2cccc(F)c2)nc1O 45956904 HZUWLFZBLIYXLE-UHFFFAOYSA-N 234.186 1.687 0 40 BDAB FC(F)C(F)(F)COCCn1cncn1 195576614 YZWCJOWOXLFNSA-UHFFFAOYSA-N 227.161 1.195 0 40 BDAB Cc1cc2nnn([C@H](C)CO)c2cc1C 82238017 OVALSEQGHGYNES-SECBINFHSA-N 205.261 1.601 0 40 BDAB COC(=O)[C@H](O)[C@@H](C)c1ccccc1F 85445726 GYFYJRXNMPBNSZ-OIBJUYFYSA-N 212.220 1.463 0 40 BDAB CC1(C)CN(C(=O)[C@H]2CCOC2)CCS1 89919592 XRKOMEPNLFOVAT-VIFPVBQESA-N 229.345 1.377 0 40 BDAB CC(=O)c1ccc(OC[C@H]2CCNC2)cc1 42771474 UXHWTRAMCKOQMJ-NSHDSACASA-N 219.284 1.878 0 40 BDAB C[C@H]1CNC[C@H](CNC(=O)OC(C)(C)C)C1 84237616 WIBUZVNGCRFGHO-NXEZZACHSA-N 228.336 1.757 0 40 BDAB COCCNC(=O)CCc1ccc(C)c(C)c1 96621712 UCSORNDZZXKRGC-UHFFFAOYSA-N 235.327 1.999 0 40 BDAB CCS(=O)(=O)C[C@H](N)c1ccccc1F 96524755 JFJJNAOKCNWUOB-JTQLQIEISA-N 231.292 1.260 0 40 BDAB CC[C@H]([C@@H](N)c1cccc(C)c1)S(C)(=O)=O 96524910 BSYYRMRFPLMYFN-NEPJUHHUSA-N 241.356 1.818 0 40 BDAB C[C@H]1CCCN(C(=O)OC[C@@H]2CCCCN2)C1 92742874 LXTDAXNZJDWCHV-RYUDHWBXSA-N 240.347 1.997 0 40 BDAB c1nc(N2CCCCCC2)nc2c1CNCC2 96517159 YDWVCRUINIRKOK-UHFFFAOYSA-N 232.331 1.503 0 40 BDAB O=C(Cc1cccc(F)c1)N1C[C@H]2COC[C@H]2C1 96054931 PDBRZABNOMGOOJ-TXEJJXNPSA-N 249.285 1.473 0 40 BDAB Clc1nccnc1OC[C@H]1CCCCN1 96529986 ZYCLJDVVRVBHFY-MRVPVSSYSA-N 227.695 1.651 0 40 BDAB CC(C)[C@H](N)CCN(C)CCc1ccccn1 96523792 DPDULRMMHWXONP-CQSZACIVSA-N 235.375 1.929 0 40 BDAB CNc1ncccc1I 90411253 MVFOZPUJBFFGFO-UHFFFAOYSA-N 234.040 1.728 0 40 BDAB CCn1nc(C)c(CNCC2CC2)c1F 256053637 SFGBSNNBSKYWHS-UHFFFAOYSA-N 211.284 1.850 0 40 BDAB Cn1cc(NCc2ccnn2C(F)F)cn1 256051313 IQFDWQKELDPEAY-UHFFFAOYSA-N 227.218 1.624 0 40 BDAB Cc1cc2nc(C(=O)O)ccc2cc1N 256052531 NSDAOCKSMLLFHH-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]1(C)C(=O)O 116067119 AMYPRFPCITYLTA-CPCISQLKSA-N 247.266 1.809 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1sccc1C 396830339 RHBJKDNSPWPFRO-BDAKNGLRSA-N 225.313 1.533 0 40 BDAB CC(C)n1ncc2c1C[C@@H](C(N)=O)CC2 575424816 NWQLSBCVNCYIIO-QMMMGPOBSA-N 207.277 1.054 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H](C)Cn1cccn1 42368550 YSBDESGXRJRPJW-ZJUUUORDSA-N 209.293 1.434 0 40 BDAB C[C@@H](NC(=O)Nc1cn[nH]c1)c1ccccn1 43180947 BIIQORUTLSWHJH-MRVPVSSYSA-N 231.259 1.687 0 40 BDAB CNC(=O)[C@@H](NC(=O)C1CCC1)c1ccccc1 47897651 BETFSTAVNMENQS-LBPRGKRZSA-N 246.310 1.390 0 40 BDAB COCc1cn(-c2cccc(C)c2F)nn1 899746833 LTMNUCOWUIJCED-UHFFFAOYSA-N 221.235 1.861 0 40 BDAB C1CCN(C[C@@H]2CCCN2CC2CC2)C1 89819089 ZXMDIOSEGSHUES-ZDUSSCGKSA-N 208.349 1.957 0 40 BDAB Cc1cnc([C@@H]2CCN(C3CCOCC3)C2)[nH]1 205694775 WZFRDYWLKGIIKJ-LLVKDONJSA-N 235.331 1.686 0 40 BDAB COc1ccc(CN2CCC[C@@H](O)C2)cn1 267194758 IDDHSUNUAPQXAE-LLVKDONJSA-N 222.288 1.047 0 40 BDAB NC(=O)C1(NC(=O)c2ccccc2)CCCC1 12357273 AUVICHCMTJRTPZ-UHFFFAOYSA-N 232.283 1.215 0 40 BDAB CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1 12403069 RITUOSPVHZGHDM-YFHOEESVSA-N 248.307 1.431 0 40 BDAB CCONC(=O)c1cccc(NC(C)=O)c1 12752561 ZWEMZZBLEAETDV-UHFFFAOYSA-N 222.244 1.326 0 40 BDAB CC(C)N1C(=O)N[C@](C)(c2cccs2)C1=O 19447625 OIUOAXDAANXSSG-LLVKDONJSA-N 238.312 1.924 0 40 BDAB CCN(C(C)=O)[C@@H]1CNC2(CCCCC2)C1 205703176 KYCKSLKPRHTXRH-LBPRGKRZSA-N 224.348 1.920 0 40 BDAB COCCNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C 15348201 ALEXQCVIKWQWQU-OUAUKWLOSA-N 244.404 1.922 0 40 BDAB Fc1ccc(N[C@@H]2COC[C@@H]2F)nc1 585297879 LNGVMBFRFORQTK-JGVFFNPUSA-N 200.188 1.370 0 40 BDAB CN1CCCC[C@H]1COc1ncc(F)cn1 585651076 JXZTUFRXOSYEHB-JTQLQIEISA-N 225.267 1.479 0 40 BDAB O[C@H](CCNc1ncc(F)cn1)c1ccoc1 1775971190 XGTREHDCKASZGI-SNVBAGLBSA-N 237.234 1.744 0 40 BDAB COC(=O)/C=C\c1ccc(O)c(OC)c1 12358996 AUJXJFHANFIVKH-XQRVVYSFSA-N 208.213 1.587 0 40 BDAB biogenic,in-vitro COc1cc(CNC(=O)c2ccccn2)ccn1 40043137 ITHQUFWCAXBLCI-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB CC(=O)OCC(=O)c1c[nH]c2ccccc12 325346 PKWIQNMYISXPPV-UHFFFAOYSA-N 217.224 1.914 0 40 BDAB biogenic CN(C)CCNc1ncnc2sccc12 3279448 SLSYAQISNLPIKI-UHFFFAOYSA-N 222.317 1.665 0 40 BDAB CCCC[C@H]1S[C@H](C)C(=O)NC1=O 1751646 HQDBKHMZQDGUTQ-RNFRBKRXSA-N 201.291 1.323 0 40 BDAB Cc1ccc(Nc2ccc(C(N)=O)c(=O)[nH]2)cc1 3172091 GJELYJONRYFSEW-UHFFFAOYSA-N 243.266 1.526 0 40 BDAB CC1(C)[C@@H](C(=O)N2CCCCC2)[C@H]1C(=O)O 34926385 HSPXOWOCHHGYFT-BDAKNGLRSA-N 225.288 1.356 0 40 BDAB in-vitro Cc1ccccc1CC(=O)Nc1cn[nH]c1 35237687 PJCHEZGMRTZFLE-UHFFFAOYSA-N 215.256 1.899 0 40 BDAB COc1cc(C)nc(N(C#N)C(C)C)n1 6697357 SVLWPTVWCXIRRH-UHFFFAOYSA-N 206.249 1.490 0 40 BDAB Cc1cc(C)nc(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 108104736 DRHDKVSJSPYKNJ-GMTAPVOTSA-N 219.288 1.825 0 40 BDAB COc1cc(CCCO)cc2c1OCO2 44396284 UEGQEESCUQECHS-UHFFFAOYSA-N 210.229 1.349 0 40 BDAB CCOC(=O)COc1ccccc1CO 8727963 BQWVCDHZSBFQQU-UHFFFAOYSA-N 210.229 1.121 0 40 BDAB O=C(O)CCn1ccc(=O)c2ccccc21 44419158 AVGIGXGPOOBSGR-UHFFFAOYSA-N 217.224 1.476 0 40 BDAB biogenic,in-vitro C[C@H](C(=O)Nc1cccnc1)n1cccn1 44695754 ICMBBQDFDSWAOH-SECBINFHSA-N 216.244 1.478 0 40 BDAB CCN(C[C@H](C)O)C(=O)Nc1cnn(CC)c1 58063017 MRQABADCJZPTEK-VIFPVBQESA-N 240.307 1.138 0 40 BDAB COC(=O)C1=C(C(=O)OC)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 103973660 KGTYJEHMSCHIIN-XSPKLOCKSA-N 234.251 1.081 0 40 BDAB Cc1ccsc1C(=O)N[C@@H]1CCNC1 52093005 FSOGTDWPBYPVHI-MRVPVSSYSA-N 210.302 1.148 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2cc(C)cc(C)c2)CN1 19735835 NVFSMUVIDRJREI-STQMWFEESA-N 249.310 1.586 0 40 BDAB COc1ccc(OC)c(-c2[nH]ncc2C(=O)O)c1 9189796 YXMGEQKCEZNXOA-UHFFFAOYSA-N 248.238 1.792 0 40 BDAB Cc1cc(CS(=O)(=O)c2ccccn2)no1 44946888 GJNUKVXEZOCWFT-UHFFFAOYSA-N 238.268 1.352 0 40 BDAB CNC(=O)c1cccc(NCc2cccnc2)n1 74278556 RTZCEXPIZNUUNR-UHFFFAOYSA-N 242.282 1.448 0 40 BDAB Cc1cnc(C(=O)N[C@H](C)c2ccccn2)cn1 28781362 RCPCBUNVTGVOID-SNVBAGLBSA-N 242.282 1.671 0 40 BDAB CNC(=O)[C@H]1Cc2ccc(C)cc2S1 11236758 MJDYKOWFXCUGGX-SNVBAGLBSA-N 207.298 1.758 0 40 BDAB Nc1ccc2c(c1)N(C(=O)C1CC1)CC2 11847735 BDWQDPSPRYTBJI-UHFFFAOYSA-N 202.257 1.568 0 40 BDAB in-vitro COC(=O)c1cnccc1NC(=O)C(C)(C)C 12359544 ILNZHJXGMNBCSG-UHFFFAOYSA-N 236.271 1.853 0 40 BDAB CCOC(=O)[C@@H](N)Cc1cccc(Cl)c1 61892943 QTHLSDYADYGHRH-JTQLQIEISA-N 227.691 1.773 0 40 BDAB CN(Cc1ccccc1)c1ncccc1C(N)=O 12899680 VKZAFJSCYDLRAT-UHFFFAOYSA-N 241.294 1.817 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1 12916877 URUVZRWDTLPZIQ-BXKDBHETSA-N 246.310 1.570 0 40 BDAB CCCC[C@H](Nc1ncc(C)cn1)C(=O)O 63048203 CHXJGQKOQWIWOC-VIFPVBQESA-N 223.276 1.840 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)OC1CCCC1 71843896 ACJCWESSMFSMIZ-MWLCHTKSSA-N 239.315 1.635 0 40 BDAB CCN(C)C(=O)c1ccc(-n2cncn2)cc1 71867774 GSALMRUBLZIENU-UHFFFAOYSA-N 230.271 1.359 0 40 BDAB COC(=O)c1cc(F)cc(C=O)c1F 91301238 NBISMVWFNSDEKW-UHFFFAOYSA-N 200.140 1.564 0 40 BDAB Cc1cc(N(C)C)nc(-n2ccnc2)n1 72237807 PWLLFFNDRHAXKS-UHFFFAOYSA-N 203.249 1.037 0 40 BDAB O=C(O)c1cnc(OCc2ccccc2)cn1 71182314 VZTKYFPCWJAPRU-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB in-vitro C[C@H]1CC[C@H](C(=O)NCC(=O)c2ccco2)O1 97107438 ZJIRYSPTBBLSJX-GZMMTYOYSA-N 237.255 1.146 0 40 BDAB COc1ccc(-c2nc(O)cc(=O)s2)cc1 31429694 XOOKNPBVNUIZJJ-UHFFFAOYSA-N 235.264 1.885 0 40 BDAB CCN(Cc1cccc(OC)c1)C(=O)[C@H](C)N 79420902 ITANQQUULNRCKH-JTQLQIEISA-N 236.315 1.391 0 40 BDAB COc1ccc(OC[C@H](O)CNC2CC2)cc1 33465998 ZDZHBZNVLKSRCN-LLVKDONJSA-N 237.299 1.187 0 40 BDAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C(=O)CC2=O 217629325 DXZCMWVICIMLIQ-NEPJUHHUSA-N 224.256 1.426 0 40 BDAB C[C@H](O)c1cn(-c2ccc(Cl)cc2)nn1 72155660 FYZBJABHXFTQPH-ZETCQYMHSA-N 223.663 1.974 0 40 BDAB C[C@@H](O)c1cn(-c2ccc(Cl)cc2)nn1 72155659 FYZBJABHXFTQPH-SSDOTTSWSA-N 223.663 1.974 0 40 BDAB Cc1ccc2c(ccc(=O)n2CC(=O)O)c1 72220960 IOZKJHFQNNBFFS-UHFFFAOYSA-N 217.224 1.395 0 40 BDAB Cc1n[nH]c(Sc2ccc(N)cc2)n1 41062468 XIQARZNDYIXQRI-UHFFFAOYSA-N 206.274 1.847 0 40 BDAB CCOC(=O)c1cc(N)ccc1N(C)C 41082315 IRGHRXKSUCLWSN-UHFFFAOYSA-N 208.261 1.512 0 40 BDAB NC(=O)c1cccc(OCc2cccnc2)c1 47360984 BOAWENDVIMBKAB-UHFFFAOYSA-N 228.251 1.760 0 40 BDAB COCC(C)(C)NC(=O)[C@H](O)c1ccccc1 81331505 ONWKEWQGSOINJZ-LLVKDONJSA-N 237.299 1.261 0 40 BDAB CC(C)c1noc(N(C)[C@@H](C)C[S@@](C)=O)n1 225601432 QBOXZJVWKVXKDV-ZKANADHPSA-N 245.348 1.396 0 40 BDAB COC(=O)[C@H](NCC1=CCCOC1)C(C)(C)C 136873390 GYHONHHYSGABKG-NSHDSACASA-N 241.331 1.510 0 40 BDAB CCCCOC(=O)COc1cccc(CO)c1 43447503 VPDLHIUERVPZIW-UHFFFAOYSA-N 238.283 1.901 0 40 BDAB CCN(CC)CCNCc1cc(C)nn1C 84243682 KPLNQZFOGWTDLZ-UHFFFAOYSA-N 224.352 1.160 0 40 BDAB C[C@@H](C1CCC1)N(C)[C@H](C)C[S@@](C)=O 192639280 PHQUCYWFAKTPFT-ISTVAULSSA-N 217.378 1.874 0 40 BDAB CCS(=O)(=O)/C=C/c1cccc(N)c1 96510042 BBNJXJIDIKWRMT-VOTSOKGWSA-N 211.286 1.674 0 40 BDAB COc1ccccc1[C@@H](N)C(C)(C)CO 95672421 GIACLYWVELRCBE-LLVKDONJSA-N 209.289 1.714 0 40 BDAB CP(C)(=O)c1cccc(C(=O)O)c1F 238414462 JRJILNGXBYDAKH-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB COc1cc(F)ccc1-c1ccnc2ncnn12 96345350 CMDHAJUYGNBTAX-UHFFFAOYSA-N 244.229 1.939 0 40 BDAB O=c1c2c(cnn1C1CCCCC1)CNCC2 95098013 NMQFHILCVXQXIZ-UHFFFAOYSA-N 233.315 1.394 0 40 BDAB Cc1cc(-n2ccc(C(=O)O)n2)nc(C2CC2)n1 96517410 YXSMBYSVNPIGLZ-UHFFFAOYSA-N 244.254 1.546 0 40 BDAB Cc1cc(CNc2c(C)cnn2C)n(C)n1 256051460 JGFRLFZVSLCORD-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CCCn1ccc(Cl)c(C(=O)O)c1=O 575422857 JKEFQGIDFXGFSY-UHFFFAOYSA-N 215.636 1.610 0 40 BDAB Cc1cccc2nc(N)n(CC(C)(C)O)c12 675082331 YMAOGVVEQACRII-UHFFFAOYSA-N 219.288 1.698 0 40 BDAB COCCNC(=O)NC1[C@H](C)CCC[C@H]1C 72311423 KWMSAOJTKJYXOR-NXEZZACHSA-N 228.336 1.757 0 40 BDAB COCCNC(=O)CNc1ccccc1Cl 32100812 JSCBNHVADUHOBY-UHFFFAOYSA-N 242.706 1.515 0 40 BDAB CCOC(=O)CN1Cc2ccccc2C1 57625010 CIXBGCDFPPPIHD-UHFFFAOYSA-N 205.257 1.565 0 40 BDAB CC[C@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 39102822 MPTWTCBZSJENGB-VHSXEESVSA-N 228.336 1.899 0 40 BDAB CCCC(=O)N1c2ccccc2C[C@H]1C(N)=O 8737171 HBFZKRBSLSMJAD-NSHDSACASA-N 232.283 1.230 0 40 BDAB CC(=O)c1c(F)cccc1N1CCOCC1 19870959 LXTNFUBDBUQHFX-UHFFFAOYSA-N 223.247 1.865 0 40 BDAB in-vitro CCNS(=O)(=O)c1ccc(F)c(F)c1 13938542 FEEQGSOMNWVRTD-UHFFFAOYSA-N 221.228 1.263 0 40 BDAB O=C(O)CNC(=O)Nc1ccc(Cl)cc1 16428354 RFHMXKFYEJYINJ-UHFFFAOYSA-N 228.635 1.546 0 40 BDAB COc1ccc([C@@H](C(=O)O)N(C)C)cc1OC 16873042 NGKBVRVWMZTRRA-NSHDSACASA-N 239.271 1.391 0 40 BDAB CCN(CC)CN1C(=O)C(=O)c2ccccc21 19798418 QMQBCPBUOZQQAY-UHFFFAOYSA-N 232.283 1.515 0 40 BDAB Cn1cc(CNc2cccc(F)c2)nn1 54858603 LYVVIJJLGSPGGZ-UHFFFAOYSA-N 206.224 1.566 0 40 BDAB Cc1cc(C(=O)N[C@@H]2COC[C@@H]2F)c(C)o1 585298934 TXWOVTZKZMWGHN-VHSXEESVSA-N 227.235 1.363 0 40 BDAB Cc1cc(NC(=O)c2ccc(C)o2)n(C)n1 40087236 COVZFLIMPBHAIY-UHFFFAOYSA-N 219.244 1.882 0 40 BDAB C[C@@]1(c2ccc(F)c(Cl)c2)NC(=O)NC1=O 20078511 WVEPYQAJSBOLQH-JTQLQIEISA-N 242.637 1.534 0 40 BDAB in-vitro COc1ccc(NC(=O)c2cccn2C)cn1 40457403 JRKMFUQWDZSIPM-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB Cc1nccn1-c1ccc(CN)cc1F 20469822 VMEUQOMHWNIZJN-UHFFFAOYSA-N 205.236 1.779 0 40 BDAB in-vitro N[C@@H](CC(=O)O)c1cccc(OC(F)F)c1 31775968 DDVFZYFVHNUTRV-QMMMGPOBSA-N 231.198 1.763 0 40 BDAB COc1cc(C(=O)O)nc(-c2ccccc2)n1 52507966 UXPFEVPQMWWLCL-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB c1cnn(CCNCc2ccsc2)c1 42351719 STBKQHIRSDVAKR-UHFFFAOYSA-N 207.302 1.734 0 40 BDAB O=C(NC(=O)C(F)(F)F)Oc1ccccc1 108008 OOLKQSXKXURKGW-UHFFFAOYSA-N 233.145 1.864 0 40 BDAB CCc1ccc2[nH]c(=O)c(CO)cc2c1 421645 QFIBLVHFOMPAFF-UHFFFAOYSA-N 203.241 1.583 0 40 BDAB O=C(O)c1cnnn1-c1ccccc1Cl 20272225 IUOGIYMKNMIJDD-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB in-vitro CN(C)C1=CC(=O)N[C@H](c2ccccc2)C1 1588051 IOUZWBATAYRXNT-LBPRGKRZSA-N 216.284 1.693 0 40 BDAB C[n+]1cccc(C(=O)O)c1-c1ccccc1 1715704 ZCXGJZJJENGDRC-UHFFFAOYSA-O 214.244 1.876 0 40 BDAB CCCNC(=O)c1c(OC)cccc1OC 2058261 JRUHCRDZYOGRLJ-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB O=C(O)c1cccc(NC2CCOCC2)n1 51043110 SOHONOIBHIVQDX-UHFFFAOYSA-N 222.244 1.371 0 40 BDAB Cn1c(=N)sc2cc3c(cc21)OCO3 100969289 YUGUBJUXNUYZAM-UHFFFAOYSA-N 208.242 1.448 0 40 BDAB CCOC(=O)[C@H]1Oc2ccccc2O[C@H]1C 4918939 JTBHBFGHWBSLFU-KWQFWETISA-N 222.240 1.778 0 40 BDAB O=C1NCCN1C(=O)N1CCc2ccccc2C1 6344951 NLACZBOVJHDRSB-UHFFFAOYSA-N 245.282 1.190 0 40 BDAB O=C(Nc1ccccc1)Nc1n[nH]c(C(=O)O)n1 6927561 WCWNNZHQUBBLSC-UHFFFAOYSA-N 247.214 1.147 0 40 BDAB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(N)cc(=O)[nH]c1=O 101800932 JJEKKKYYPQLWSC-XFWSIPNHSA-N 249.314 1.116 0 40 BDAB Cc1cc(-c2nnc3ccc(C(=O)O)cn23)on1 52125279 XWJLPUVVYBLGQK-UHFFFAOYSA-N 244.210 1.391 0 40 BDAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CCC(O)CC1 102046773 XAPDFAWXHNEOKT-SDDRHHMPSA-N 237.343 1.796 0 40 BDAB CCOc1ccccc1Nc1ncnc(N)n1 8703319 SFSLMGHPSFLQRS-UHFFFAOYSA-N 231.259 1.596 0 40 BDAB COC(=O)[C@@H]1COc2ccc(F)cc2C1=O 41243850 SKBDPOSFENKSCN-MRVPVSSYSA-N 224.187 1.190 0 40 BDAB O=c1ccc(-c2ccc3c(c2)OCCO3)n[nH]1 21783190 AFBVWGIDZFYWLV-UHFFFAOYSA-N 230.223 1.208 0 40 BDAB O=C(O)c1cccc(-c2ccc(=O)[nH]n2)c1 41631487 IMULAIHAPXPJIG-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB COc1cc(C(=O)O)nn1-c1ccc(C)cc1 45929923 FIYBHJRHNIWWLU-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB COC(=O)C[C@@H](C(=O)OC)c1ccc(F)cc1 57351395 VSSBKNQWRJSZQE-SNVBAGLBSA-N 240.230 1.645 0 40 BDAB O=C(c1ccccc1)N1O[C@@H]2C=C[C@@H]1C2 104204791 RGQWWSKLLHCKFI-GHMZBOCLSA-N 201.225 1.771 0 40 BDAB c1ccc(O[C@H]2C[C@H]3CNCCN3C2)cc1 101186275 STDVRIRGBVBCJE-AAEUAGOBSA-N 218.300 1.112 0 40 BDAB O=c1nc(NCc2ccc(Cl)cc2)cn[nH]1 1280927 ADASCZJZDPNJKZ-UHFFFAOYSA-N 236.662 1.430 0 40 BDAB C[C@H]1CNC(C)(C)CN1C(=O)OC(C)(C)C 34521493 RFKDQNITCIOVID-VIFPVBQESA-N 228.336 1.994 0 40 BDAB Cc1ccc2c(=O)oc(N(C)C)nc2c1 1402875 LWFMPOUIUJQIFN-UHFFFAOYSA-N 204.229 1.562 0 40 BDAB Cc1cc(F)cc(CNC2CCNCC2)c1 67802669 OWTXWFIALRSZRT-UHFFFAOYSA-N 222.307 1.976 0 40 BDAB O=C(O)C[C@@H]1CC(c2ccc(F)cc2)=NO1 34929272 XVQKVRGAKDICRD-VIFPVBQESA-N 223.203 1.793 0 40 BDAB C[C@H]1Cc2[nH]c(=S)n(C)c(=O)c2S1 26420957 VCOFTNRBTUMBMH-BYPYZUCNSA-N 214.315 1.480 0 40 BDAB N[C@@H](CCCCCCC(=O)O)CCCC(=O)O 2151063 CNLKLLIIKYJMJD-JTQLQIEISA-N 245.319 1.994 0 40 BDAB biogenic COCCNC(=O)CCNc1ccccc1C 58305629 PFTDTGGVDRWKLP-UHFFFAOYSA-N 236.315 1.560 0 40 BDAB CN(C)CCN/C=C1/C(=O)Nc2ccccc21 2291922 HTOXOHOWVUKGKB-PKNBQFBNSA-N 231.299 1.131 0 40 BDAB Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1 38342108 MIMARCAQTONORI-UHFFFAOYSA-N 218.212 1.172 0 40 BDAB in-vitro COc1ccc(-c2n[nH]c(N)c2F)cc1 63110868 CJFJUAPAICPYCQ-UHFFFAOYSA-N 207.208 1.807 0 40 BDAB CCCN(CC(N)=O)[C@H]1CCc2ccccc2C1 49000788 SKDWOFPCFMCCIC-AWEZNQCLSA-N 246.354 1.741 0 40 BDAB CCC[C@@H](NC(=O)C1CC=CC1)C(=O)OC 91144272 LJXCIUWCADZJQN-SNVBAGLBSA-N 225.288 1.411 0 40 BDAB CNC(=O)c1ccc(OC(F)F)c(OC)c1 5392435 NQBWSLAOAFXHLQ-UHFFFAOYSA-N 231.198 1.656 0 40 BDAB CN(C)C(=O)CCN1CC[C@@H](c2ccccc2)C1 65541058 HAVZMHCJQBPJDQ-CQSZACIVSA-N 246.354 1.954 0 40 BDAB CC(C)C(=O)N1CC(=O)Nc2ccccc21 6668152 BQXBAVSALFSFDE-UHFFFAOYSA-N 218.256 1.628 0 40 BDAB CC[C@]1(c2ccc(OC)cc2)NC(=O)NC1=O 6787876 NOABWUKZNDXNSP-GFCCVEGCSA-N 234.255 1.140 0 40 BDAB CCN1CCO[C@@H](CNCc2ccsc2)C1 69972561 JLYKGFMPFSJSHM-LBPRGKRZSA-N 240.372 1.558 0 40 BDAB CC1=CC(=O)N([C@H](C)c2nc(C)cs2)C1=O 70733950 NQAKZUKSXORMKJ-MRVPVSSYSA-N 236.296 1.828 0 40 BDAB C[C@@H](C(=O)NC[C@@H](O)C1CC1)c1ccccc1 97097784 FWQYLMLVRRYYHO-ZWNOBZJWSA-N 233.311 1.677 0 40 BDAB O=C(N[C@H](CO)c1ccccc1)C1=CCCC1 97233068 ASFISZVXXZDRNS-CYBMUJFWSA-N 231.295 1.947 0 40 BDAB COC(=O)c1nc(Br)oc1C 95635154 RWAZPKBOODFWRS-UHFFFAOYSA-N 220.022 1.532 0 40 BDAB in-vitro CCCn1nccc1C(=O)NCCCOC 32611537 STJGVBXFZOKJIJ-UHFFFAOYSA-N 225.292 1.059 0 40 BDAB NCc1ccc(NC(=O)N2CCOCC2)cc1 36720778 BUDRLINZJGWRAY-UHFFFAOYSA-N 235.287 1.009 0 40 BDAB N[C@@H](c1ccc(F)c(F)c1)c1ncon1 36762019 CUQCBOHFIDOYGL-QMMMGPOBSA-N 211.171 1.396 0 40 BDAB in-vitro Cc1nc(C2CCNCC2)cc(-n2ccnc2)n1 72386554 MKVKETWZNYYEHU-UHFFFAOYSA-N 243.314 1.438 0 40 BDAB COc1ccc(C)cc1CNC(C)(C)CO 35219726 QZQGYQKMNSMNOT-UHFFFAOYSA-N 223.316 1.864 0 40 BDAB O=C(NC1CC1)[C@@H]1CCc2ccccc2N1 217515245 IAJDKIGVXJRJFC-LBPRGKRZSA-N 216.284 1.692 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(F)cc1 217668404 AAMDSQYMUNGGNR-VXGBXAGGSA-N 237.274 1.644 0 40 BDAB CCONC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 36391298 JLBLCAQTKWDQBU-LDYMZIIASA-N 237.255 1.283 0 40 BDAB O=C1CCN(c2ncnc3sccc23)CC1 36888685 OBEPVPXXDVRNNN-UHFFFAOYSA-N 233.296 1.861 0 40 BDAB Cc1n[nH]c(=S)n(-c2ccc(F)cc2)c1=O 70451418 VJWPCFDKJBPCPN-UHFFFAOYSA-N 237.259 1.738 0 40 BDAB COC(OC)C(=O)N(C)c1ccccc1 85345208 CSEVVFKJQDXEBC-UHFFFAOYSA-N 209.245 1.268 0 40 BDAB O=S(=O)(O)C1=NC2=CC=CC=C[C@@H]2S1 44784066 AHVYWSHTKOWQIK-ZETCQYMHSA-N 229.282 1.356 0 40 BDAB Cc1ccc(OCc2cc(C(=O)O)[nH]n2)cc1 41258538 YUGUGUMOMKDIKP-UHFFFAOYSA-N 232.239 1.995 0 40 BDAB COc1cc(C(=O)Nc2ccc(F)cc2)ncn1 225526685 ARGNCWIDYXCOEC-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB O=C(O)CC(CC(=O)O)c1ccccc1O 82087209 VFZKWVWWBOFGAJ-UHFFFAOYSA-N 224.212 1.425 0 40 BDAB COc1ccc([C@@H]2CCN[C@H]2C(=O)O)cc1 84013107 RDVIXGZXPQNHSC-WDEREUQCSA-N 221.256 1.225 0 40 BDAB Cc1nc(N2CCC(N)CC2)c2ccccc2n1 96516014 XUKWADNSBCHYGV-UHFFFAOYSA-N 242.326 1.866 0 40 BDAB CCc1ccccc1-n1cnc(C(N)=O)c1 95094099 XCVNHEMPFJTLLZ-UHFFFAOYSA-N 215.256 1.534 0 40 BDAB C[C@@H](O)[C@H]1CCCN(Cc2cccn2C)C1 97095345 YTHJJLBPWDUKND-NEPJUHHUSA-N 222.332 1.618 0 40 BDAB C[C@H](N)c1cccnc1Br 91355932 HSQGKURNDNZGRM-YFKPBYRVSA-N 201.067 1.864 0 40 BDAB C1CC2(CCN1)OCC[C@H]2CCOCC1CC1 247816237 BJQZPVMXGTTZGM-CYBMUJFWSA-N 239.359 1.962 0 40 BDAB CCNC(=O)c1cc(C)nc([C@@H]2CCCN2C)n1 257271912 NAHXXIRYHHINRK-NSHDSACASA-N 248.330 1.301 0 40 BDAB COC(=O)c1c(Br)nn(C)c1C 260746531 FXRXXJQKVWLNAY-UHFFFAOYSA-N 233.065 1.278 0 40 BDAB COc1ccccc1C(=O)CSCC(=O)O 95634441 GQGBUVCQWJRUCZ-UHFFFAOYSA-N 240.280 1.696 0 40 BDAB COC(=O)c1cn(C)nc1COCCC(C)C 575441453 NPWHRPKTXPZMIT-UHFFFAOYSA-N 240.303 1.769 0 40 BDAB Cc1ccc2c(c1)nc(N)n2CC(C)(C)O 675081835 OWABRPOTPKYAHC-UHFFFAOYSA-N 219.288 1.698 0 40 BDAB COC(=O)C1(NC(=O)C2CC2)CCC(C)CC1 46822196 JHBLQJFRRFTNIG-UHFFFAOYSA-N 239.315 1.635 0 40 BDAB CN(CCN)C1CCN(Cc2ccccc2)CC1 54416886 ZAXFPBODJOPVGM-UHFFFAOYSA-N 247.386 1.542 0 40 BDAB CNC[C@@H]1CCN(C(=O)OCc2ccccc2)C1 79437112 QYFFWBSUIXIBQG-ZDUSSCGKSA-N 248.326 1.865 0 40 BDAB in-vitro O=C(OCc1ccccc1)N1C[C@H]2NCC[C@@H]2C1 88247647 CDKWRBFWNNEVMU-CHWSQXEVSA-N 246.310 1.617 0 40 BDAB CC(C)(C(=O)O)c1nccnc1Cl 167962307 AVLLBMUBOUSJBF-UHFFFAOYSA-N 200.625 1.492 0 40 BDAB O=C1Nc2ccccc2[C@]1(O)C(F)(F)F 2159471 GDDKVRXIZHLJJU-MRVPVSSYSA-N 217.146 1.389 0 40 BDAB Cc1ccccc1CN1CCC(N)CC1 11729461 WFONBGLNOUINIL-UHFFFAOYSA-N 204.317 1.918 0 40 BDAB in-vitro FC[C@H]1CCCN(c2ncnc3n[nH]cc23)C1 882800933 WXMFXFQQXLDHKF-MRVPVSSYSA-N 235.266 1.539 0 40 BDAB O=C(c1ccncc1)N1CCN(CC2CC2)CC1 55668717 CNRRTJPSQWHBEM-UHFFFAOYSA-N 245.326 1.249 0 40 BDAB Oc1cc2c(cc1Br)OCO2 1595724 TUYBCLHMZFLWRY-UHFFFAOYSA-N 217.018 1.883 0 40 BDAB O[C@@H](CCNc1ncc(F)cn1)c1ccoc1 1775971189 XGTREHDCKASZGI-JTQLQIEISA-N 237.234 1.744 0 40 BDAB CN1CCC[C@@H](COc2ccccn2)C1 585654153 DQDKKXTUFUOJIT-LLVKDONJSA-N 206.289 1.802 0 40 BDAB C[C@@H]1O[C@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1 4862876 QZEOHVOTGGMHDI-PXWWUCIGSA-N 244.294 1.476 0 40 BDAB COC(=O)c1ccc(N)c(OCC(F)F)c1 37756320 KCMYRZFFXJTHIB-UHFFFAOYSA-N 231.198 1.699 0 40 BDAB COC(=O)c1cc(O)ccc1Br 88190259 AIWIFVOBRBJANE-UHFFFAOYSA-N 231.045 1.941 0 40 BDAB in-vitro CC(=O)c1ccc(C(=O)NC2CC2)cc1 381830 JHJAFIHZCMPVQS-UHFFFAOYSA-N 203.241 1.781 0 40 BDAB Cc1cccc(-c2nnc(SCC(N)=O)o2)c1 411637 BFQSVLCKWKOKBH-UHFFFAOYSA-N 249.295 1.622 0 40 BDAB O=C(Nc1ccncc1)c1ccc[nH]c1=O 1397404 PFXIORVPJIDLCP-UHFFFAOYSA-N 215.212 1.022 0 40 BDAB CC(SCC(=O)O)=[N+]1CCCCC1 1629990 DBKDZSHBHZTRDD-UHFFFAOYSA-O 202.299 1.419 0 40 BDAB CCCCSCC[C@H](N)P(=O)(O)O 1643404 JXBFRTFYYHOVLK-SSDOTTSWSA-N 227.266 1.372 0 40 BDAB Nc1ccc(C(=O)Oc2cccccc2=O)cc1 1724152 SWNULYPCYYGTKJ-UHFFFAOYSA-N 241.246 1.848 0 40 BDAB CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1 1865312 LFSSBGHCUOEEOQ-YFHOEESVSA-N 232.239 1.266 0 40 BDAB O=S(=O)(O)c1cc(Cl)ccc1O 2570177 ASFYHTGWWLFSDZ-UHFFFAOYSA-N 208.622 1.292 0 40 BDAB CC(C)=C[C@@H]1C=C(C)[C@@H](C)[C@H]2C(=O)NNC(=O)[C@H]12 4151615 AGFYVJCJRQPJIS-DDHJBXDOSA-N 248.326 1.558 0 40 BDAB CN(C)C1=CC(=S)N[C@@H]2CCCC[C@H]12 6371908 ZPACZLNBULURFU-DTWKUNHWSA-N 210.346 1.921 0 40 BDAB CCCOC(=O)[C@H]1Cc2ccccc2C(=O)O1 6398336 KAMLFIPWPKAQMY-LLVKDONJSA-N 234.251 1.721 0 40 BDAB Cc1ccc[n+]([C@@H](CO)c2ccccc2)c1 6523054 WJJJGCWMPJDKJP-AWEZNQCLSA-N 214.288 1.864 0 40 BDAB CCc1nnc(NC(=O)C2CCOCC2)s1 12686950 DBHBAANGCZLUHV-UHFFFAOYSA-N 241.316 1.466 0 40 BDAB COC(=O)[C@@]12C[C@H]1C(=O)c1ccccc1O2 103702506 STIRRQJFADLRRK-QPUJVOFHSA-N 218.208 1.193 0 40 BDAB CS(=O)(=O)NCCC1CCCCCC1 10543488 IGMCYGNHINRCDA-UHFFFAOYSA-N 219.350 1.896 0 40 BDAB C[C@H](NCCC(=O)O)[C@H](O)c1ccccc1 2124316 DDGBWYKIAUAJAT-CABZTGNLSA-N 223.272 1.173 0 40 BDAB biogenic N[C@@H](CCCCCCCCCC(=O)O)C(=O)O 2106542 QKSAWGVCRKODEH-JTQLQIEISA-N 245.319 1.994 0 40 BDAB biogenic Cc1occc1C(=O)Nc1ccn(C)n1 27915581 FZGSZZPATOOXTM-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB CC(C)CNC(=O)c1cc(C2CC2)on1 2497952 JOUHXAPJMHKXDR-UHFFFAOYSA-N 208.261 1.938 0 40 BDAB CCOc1cccc(-c2nnc(S)n2N)c1 36724760 JZCWAOWIAKOXNR-UHFFFAOYSA-N 236.300 1.346 0 40 BDAB CO[C@H]1CNC(=S)N1c1ccc(C)c(C)c1 57509444 WNOOWFZUSIQSHR-NSHDSACASA-N 236.340 1.970 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](O)C2)cc1 12973420 DCGDRVDCPULJAN-GFCCVEGCSA-N 219.284 1.592 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)Nc1cn[nH]c1 48960970 UIMIHAMNNQOLJV-UHFFFAOYSA-N 249.274 1.678 0 40 BDAB c1ccc(-n2cnnc2C2CCNCC2)cc1 39628572 LYBDDTCBSURWHR-UHFFFAOYSA-N 228.299 1.734 0 40 BDAB O=C1c2ccccc2C(=O)N1CC1CCNCC1 13945746 RWCMKJHKOKQKON-UHFFFAOYSA-N 244.294 1.282 0 40 BDAB in-vitro O=C(c1cccc(F)c1)N1CCCNCC1 19679939 KRKTYJDNTSZEOX-UHFFFAOYSA-N 222.263 1.261 0 40 BDAB in-vitro O=C(CCc1ccccc1)N1CCNCC1 19679892 VBXKDEVTVQJYTD-UHFFFAOYSA-N 218.300 1.051 0 40 BDAB in-vitro Oc1cc(F)cnc1I 306637580 FNUOMOQQCZILMJ-UHFFFAOYSA-N 238.987 1.531 0 40 BDAB C[C@H]1CC(=O)N(c2ccccc2)C(=O)N1 5920699 HDAHEYLQMRSNOP-QMMMGPOBSA-N 204.229 1.521 0 40 BDAB in-vitro COC(=O)c1c(C)[nH]c(C(=O)NC(C)C)c1C 9450447 GGBOJQIQLIIWIE-UHFFFAOYSA-N 238.287 1.556 0 40 BDAB O=C1NC2(CCCC2)C(=O)N1C[C@@H]1CCCO1 7111927 GDMQTXPAJHIEBD-VIFPVBQESA-N 238.287 1.030 0 40 BDAB Cc1ccc(CNC(=O)c2ncn[nH]2)cc1 82305847 BWEQJMWLTAQMMS-UHFFFAOYSA-N 216.244 1.043 0 40 BDAB CCCCC(=O)N1CC2(C1)OCC[C@H]2COC 306123664 ATINQFSVAAAHGC-NSHDSACASA-N 241.331 1.441 0 40 BDAB Nc1cc(C(=O)O)cc(Br)c1N 85386231 HWUDRTKCFMUMNO-UHFFFAOYSA-N 231.049 1.312 0 40 BDAB CC(C)n1nnnc1CS[C@@H]1CCO[C@H]1C 95974134 BXZPSWYFQIDEMY-DTWKUNHWSA-N 242.348 1.665 0 40 BDAB Cn1nc(C(=O)NC2CCCCC2)cc1N 408715880 GDURIEHYUNHYOQ-UHFFFAOYSA-N 222.292 1.065 0 40 BDAB CC(C)N(CCN1CCOCC1)C[C@@H]1C[C@@H]1C 89922125 GLDLHQSNFMELBQ-KBPBESRZSA-N 240.391 1.685 0 40 BDAB CC(=O)NCCc1ccc(OC(C)=O)cc1 168400 RNDRBPVTMKQIBA-UHFFFAOYSA-N 221.256 1.291 0 40 BDAB biogenic,in-vitro COC(=O)C[C@@H](C)NCc1ccc(F)cc1 35748335 ZVXFUMAMXNSEGD-SECBINFHSA-N 225.263 1.867 0 40 BDAB O=C(O)[C@H](NC(=O)C(F)(F)F)c1ccccc1 4975980 AFPBGEGBLXHXNY-SSDOTTSWSA-N 247.172 1.491 0 40 BDAB biogenic O=Cc1cccn1-c1ccnc(Cl)n1 72221322 CLTPQDAAZRPMTR-UHFFFAOYSA-N 207.620 1.733 0 40 BDAB Cc1cc(C)cc(OC[C@@H](O)CNC2CC2)c1 33465455 OHEVEUHLWQXBHG-ZDUSSCGKSA-N 235.327 1.795 0 40 BDAB O=C(Nc1cnoc1)c1cnc2ccccc2n1 75170850 QNLLDKZCZWNBNC-UHFFFAOYSA-N 240.222 1.870 0 40 BDAB N[C@@H]1COC[C@@H]1Nc1cccc(C(F)(F)F)c1 218678722 BUJHTNQNWWTXLA-ZJUUUORDSA-N 246.232 1.843 0 40 BDAB COc1ccc(CN(CCO)C(C)C)cc1 70125621 AWJNPQQTTQDRIS-UHFFFAOYSA-N 223.316 1.898 0 40 BDAB CC/C=C(/C)C(=O)N1CCC[C@@H]1CNC 132971340 VAJJIVLAFMLAOW-SDKXAQGSSA-N 210.321 1.553 0 40 BDAB C[C@@H](Cc1cccc(Cl)c1)NS(C)(=O)=O 47497658 ZIACEYOXGCPPDB-QMMMGPOBSA-N 247.747 1.820 0 40 BDAB CCN1CCC(N2CCC[C@H](C(=O)O)C2)CC1 86728846 YUIMDAZMDDAEQG-NSHDSACASA-N 240.347 1.267 0 40 BDAB CN(CCO)c1cncc(Br)c1 89346280 WOICDBVZNVEVCQ-UHFFFAOYSA-N 231.093 1.273 0 40 BDAB CCN(C)C(=O)[C@@H](C)[C@@H](N)c1ccccc1 87645615 ZOVRAVIXLZRVLR-CMPLNLGQSA-N 220.316 1.801 0 40 BDAB Cc1cccc([C@H]2CCN[C@H]2C(=O)O)c1 83985827 RWHQLPIVMHQXDY-GHMZBOCLSA-N 205.257 1.525 0 40 BDAB Cn1ccc(NC(=O)c2ccc(F)s2)n1 252510706 ZOROIRUDWYZIBR-UHFFFAOYSA-N 225.248 1.873 0 40 BDAB Cc1nn(CCF)cc1NCc1ccn(C)n1 256055222 ZUMQDDGMPGSBRC-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB OCCN1CCCN(CC2CCCCC2)CC1 71350407 KAPCNWIRARZFJU-UHFFFAOYSA-N 240.391 1.567 0 40 BDAB CNCCCOc1ccc(S(C)(=O)=O)cc1 37369996 XEIRCWCBCUQXQM-UHFFFAOYSA-N 243.328 1.078 0 40 BDAB in-vitro NC1(C(F)(F)F)CC2(CC(C(=O)O)C2)C1 47845081 XXZWIOKMOMJQMA-UHFFFAOYSA-N 223.194 1.521 0 40 BDAB CCCNC(=O)c1ccc2c(c1)OCO2 5468657 YWEQJGODOLAEIL-UHFFFAOYSA-N 207.229 1.555 0 40 BDAB Cc1cc(N[C@H]2CCC(=O)N(C)C2)nc(C)n1 84089366 NGTKUVSMVYECCI-JTQLQIEISA-N 234.303 1.126 0 40 BDAB CN(C)CCCOc1c(F)cc(N)cc1F 40240312 RZCFFMWEICLLBK-UHFFFAOYSA-N 230.258 1.878 0 40 BDAB in-vitro O=C1NCc2c(Br)ccc(O)c21 89211354 ABPJPJVQBBXEHD-UHFFFAOYSA-N 228.045 1.398 0 40 BDAB in-vitro Cc1ccc(F)c(OCC2OCCO2)c1 95734141 LOCUFULHMDBWPP-UHFFFAOYSA-N 212.220 1.886 0 40 BDAB Cc1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1C 102615902 VQJXZICONSBYPU-NSHDSACASA-N 232.283 1.473 0 40 BDAB CCOCCN(C)Cc1cncs1 97051149 XFKNURZMCNQAJW-UHFFFAOYSA-N 200.307 1.611 0 40 BDAB CC(C)(C)NC(=O)[C@H]1CCN(c2cnccn2)C1 1889065488 ZTKRFHRGPRUTOU-JTQLQIEISA-N 248.330 1.218 0 40 BDAB CC(C)C(=O)N1CCCc2c(cnn2C)C1 105965943 VRTAXMVHFGWFQM-UHFFFAOYSA-N 221.304 1.351 0 40 BDAB C[C@H]1C=C(NC(=O)OC(C)(C)C)CN(C)C1 306162140 MOCYRWPDHMHJFD-VIFPVBQESA-N 226.320 1.977 0 40 BDAB c1ccc(COCCNC2CSC2)cc1 306775054 KYKFXNKLAFBVSE-UHFFFAOYSA-N 223.341 1.908 0 40 BDAB CN(C)CCCN1C[C@H]2CC=CC[C@@H]2C1 1682884 KSKOQEQIRRUHFO-CHWSQXEVSA-N 208.349 1.836 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2NC[C@]2(C)C1 238184750 MAAKDBFEHVWWNI-GZMMTYOYSA-N 212.293 1.215 0 40 BDAB NCc1nnc(CCc2ccccc2)o1 11585654 RYEGDSACCDEOMY-UHFFFAOYSA-N 203.245 1.314 0 40 BDAB in-vitro Nc1ccnc(-c2cnn(CC3CC3)c2)n1 686901042 NEPZTRUGKSYJLC-UHFFFAOYSA-N 215.260 1.332 0 40 BDAB O=C(O)CCCc1ccc2c(c1)CC(=O)N2 20217135 AKRKNRCNQNYUSB-UHFFFAOYSA-N 219.240 1.589 0 40 BDAB in-vitro c1ccc(C[C@@H]2COC3(CCNCC3)C2)nc1 205674888 KXWYPWVXVDJRRD-LBPRGKRZSA-N 232.327 1.783 0 40 BDAB COC(CN(C)C(=O)Nc1ccccc1)OC 10861510 NUOIAKFZKAZXEA-UHFFFAOYSA-N 238.287 1.769 0 40 BDAB COC(=O)c1cc2sc(N)nc2s1 22124175 QLJWFVWZCMBDOM-UHFFFAOYSA-N 214.271 1.727 0 40 BDAB CCn1nccc1CNC(=O)c1cccs1 28219404 FWSKTKUEVSWHLX-UHFFFAOYSA-N 235.312 1.895 0 40 BDAB CC(=O)N1CCN(C(=O)C2CCCCC2)CC1 33023664 JVVWKEKBOJWZCQ-UHFFFAOYSA-N 238.331 1.257 0 40 BDAB Cc1noc(C)c1CC(=O)NC[C@@H]1CCCO1 36674543 FRMUYXBQPWZQLX-JTQLQIEISA-N 238.287 1.129 0 40 BDAB O=C(O)[C@H]1CC(=O)N(C2CC2)[C@@H]1c1cccnc1 40162937 AIULLCUFHFFGCU-CMPLNLGQSA-N 246.266 1.218 0 40 BDAB CCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O 261899 ROTMDPBBCASFCW-SNVBAGLBSA-N 247.250 1.536 0 40 BDAB Cc1nnc2ccc(NCCC(C)C)nn12 20861322 HVSCHOZGYJDTNP-UHFFFAOYSA-N 219.292 1.891 0 40 BDAB C[C@H](Oc1ccc(F)c(Cl)c1)C(N)=O 32797487 CGXMDOGDHAMJPY-YFKPBYRVSA-N 217.627 1.732 0 40 BDAB CC1CCC(N2C[C@H](C(=O)O)CC2=O)CC1 1063333 BJIQLSRXOWUKSC-HWOCKDDLSA-N 225.288 1.498 0 40 BDAB in-vitro CN(C)C(=O)CN1CCC[C@@H]1c1ccccc1 54993486 ZYTCHPULVNLSGP-CYBMUJFWSA-N 232.327 1.912 0 40 BDAB CCOc1ccc(C(=O)N2CC[C@H](CN)C2)cc1 50246096 KLJYPIDPNZDXLL-LLVKDONJSA-N 248.326 1.506 0 40 BDAB COCCN1CCN(CC(C)C)C[C@@H]1C 69840634 WPRVQOMCWJCWSA-LBPRGKRZSA-N 214.353 1.295 0 40 BDAB CC(C)C[C@@H](NC(=O)C(F)(F)F)C(=O)O 1728890 NTPXJGMMHSVWMF-RXMQYKEDSA-N 227.182 1.164 0 40 BDAB CC1=NC(=O)[C@](C)(c2ccc(F)cc2)N1 2524462 IOIVETLCJMISBC-NSHDSACASA-N 206.220 1.589 0 40 BDAB O=C(NCc1cccc(F)c1)c1ccc(=O)[nH]c1 20369865 SCGBEASOFZDDRM-UHFFFAOYSA-N 246.241 1.444 0 40 BDAB Cc1cnc(NC(=O)/C=C/c2ccnn2C)s1 31471493 PIMFGKIILHPXLO-ONEGZZNKSA-N 248.311 1.837 0 40 BDAB NC[P@](=O)(O)C1Cc2ccccc2C1 20477823 QTMMCGRLIXAHQY-UHFFFAOYSA-N 211.201 1.340 0 40 BDAB CC(=O)N(C)c1c(F)cccc1C(=O)O 20446170 SPBXWJDPBCKFJW-UHFFFAOYSA-N 211.192 1.507 0 40 BDAB Cc1nc2ccccn2c1/C=C/C(=O)O 31973101 LTEJNIMUSXXRQJ-AATRIKPKSA-N 202.213 1.741 0 40 BDAB C=Cn1nnc(NC(=O)c2cccc(OC)c2)n1 10119554 UAUPZJKDUDJTIK-UHFFFAOYSA-N 245.242 1.035 0 40 BDAB Nc1cnn(Cc2nc(-c3ccsc3)no2)c1 41020048 LMRDXSVKQBTQIQ-UHFFFAOYSA-N 247.283 1.625 0 40 BDAB CN(Cc1ccncc1)C(=O)[C@H]1CCCO1 46046246 XGLJQBDPYDXEGQ-LLVKDONJSA-N 220.272 1.219 0 40 BDAB CCOC(=O)CN1C(=O)C(=O)c2cccc(C)c21 2699800 LWUXEIAMFDJIGP-UHFFFAOYSA-N 247.250 1.087 0 40 BDAB aggregator O=C(Nc1ncnc2nc[nH]c12)c1ccco1 18068033 ZJIIXWGMVBZOMI-UHFFFAOYSA-N 229.199 1.198 0 40 BDAB biogenic COc1ccc(N)cc1NC(=O)c1cccnc1 21960646 NHJJINUCRZDQRQ-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CNC(=O)[C@@H]1CCN(Cc2ccccc2)C1 26895578 FXFVVDRBBMRQTI-GFCCVEGCSA-N 218.300 1.255 0 40 BDAB CC1(C)OC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2[C@H]31 103944681 ZLSPTAGAMAHFFH-NXRLNHOXSA-N 222.240 1.071 0 40 BDAB CCCN(CCC)Cc1cc(N)n(C)n1 58083907 FCCBWNMWIGNWOM-UHFFFAOYSA-N 210.325 1.624 0 40 BDAB CN1C(=O)C2(CCNCC2)c2cccc(F)c21 104998230 DHTLOFOHEXVEKY-UHFFFAOYSA-N 234.274 1.423 0 40 BDAB Cc1ccc(Nc2ncnc(N)n2)c(F)c1 20357151 LYCFRYBMIAOVRF-UHFFFAOYSA-N 219.223 1.645 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)Nc1ccncc1 47028552 JIVOOAAZTXQDSV-SNVBAGLBSA-N 245.286 1.488 0 40 BDAB COC(=O)c1ccccc1CO[C@H]1CCCNC1 42782943 PSYBRVFKZXEYOT-LBPRGKRZSA-N 249.310 1.742 0 40 BDAB Cc1ccccc1CNC[C@H]1CN(C)CCO1 105472250 BSCJEZOZLWDVIZ-AWEZNQCLSA-N 234.343 1.415 0 40 BDAB C[C@@H](Cc1ccc(O)cc1)NCc1cnn(C)c1 105447499 QNXVRGRHRGLTNH-NSHDSACASA-N 245.326 1.847 0 40 BDAB Cc1ccc(=O)n(-c2ccc(O)cc2)c1 21981322 NETTXQJYJRFTFS-UHFFFAOYSA-N 201.225 1.852 0 40 BDAB investigational O=C(Cn1cncn1)c1cccc(F)c1 34481194 NXZHGODCACTDHZ-UHFFFAOYSA-N 205.192 1.300 0 40 BDAB in-vitro CCCCNC(=O)[C@@H](N)Cc1ccccc1 55278677 LBYVHWXCOKDORT-LBPRGKRZSA-N 220.316 1.473 0 40 BDAB COCc1cc(=O)[nH]c2cc(N)c(C)cc12 1386524 WIICPNJMZBUWCV-UHFFFAOYSA-N 218.256 1.565 0 40 BDAB CN1C[C@](C)(O)C(=O)C[C@H]1/C=C/c1ccccc1 1408433 DHFSZVAQOILKKU-HOMMJUPQSA-N 245.322 1.724 0 40 BDAB Cc1ccc(CC(=O)N2CC[C@@H](C(=O)O)C2)cc1 62117750 XLMSZHWVWYBBGF-GFCCVEGCSA-N 247.294 1.471 0 40 BDAB N[C@@H]1CC(=O)N([C@H]2C[C@H]2c2ccccc2)C1 44659938 IHBAOXCCDNCTLW-WOPDTQHZSA-N 216.284 1.102 0 40 BDAB in-vitro CCc1ccc(NC(=O)CNC[C@H](C)O)cc1 3342428 SXISHBAYEUBTMM-JTQLQIEISA-N 236.315 1.158 0 40 BDAB C[C@H]1CN(C(=O)CN2CCCCCC2)CCO1 58403708 WQGKPQUYXBEZSR-LBPRGKRZSA-N 240.347 1.110 0 40 BDAB CCCCSc1nnc(CC)n1N 20843006 MSFLCSFUTMDFKQ-UHFFFAOYSA-N 200.311 1.447 0 40 BDAB O=C(c1ccc(O)c(Cl)c1)N1CCC1 12940374 FVKIAGDBLUYCRK-UHFFFAOYSA-N 211.648 1.892 0 40 BDAB COc1ncc(Br)c(SC)n1 16124899 RUALHKGODQGZFN-UHFFFAOYSA-N 235.106 1.970 0 40 BDAB CN(CCC(=O)O)C(=O)[C@H]1Cc2ccccc21 90983074 AWDWPFLWBZJJJY-NSHDSACASA-N 233.267 1.259 0 40 BDAB CN(C)c1cc(C(N)=O)c2ccccc2n1 64554504 GMRQHICLHBXODY-UHFFFAOYSA-N 215.256 1.400 0 40 BDAB O[C@@]1(c2ccc(C(F)(F)F)cc2)CCNC1 6093240 YEOWRYUFQAXJOT-JTQLQIEISA-N 231.217 1.886 0 40 BDAB O=C(Nc1ccccc1)N[C@@H]1CCSC1=O 6241134 FIROHHJELDOGIJ-SECBINFHSA-N 236.296 1.840 0 40 BDAB O=C(NCc1ccco1)[C@H]1CCCCN1 19411795 PDTHIKSQKDLHNY-SNVBAGLBSA-N 208.261 1.038 0 40 BDAB NC(=O)CN(Cc1ccccc1)CC1CCC1 71824968 HMCBYQHYKYJAEQ-UHFFFAOYSA-N 232.327 1.774 0 40 BDAB CC1CCN(C(=O)CS[C@@H](C)CCO)CC1 83812564 AJVPABAGVROOGG-NSHDSACASA-N 245.388 1.749 0 40 BDAB C/C=C/C=C/C(=O)Nc1cnccc1C(N)=O 75212132 AQHFOVKQOQLZPI-MQQKCMAXSA-N 231.255 1.251 0 40 BDAB CNC[C@H]1CCCN1C(=O)OC(C)(C)C 72194414 NHOPGDPSLMBDQD-SECBINFHSA-N 214.309 1.605 0 40 BDAB O=C(CSC(F)(F)F)Nc1cnccn1 97146345 IGQDRHYDEBZNIN-UHFFFAOYSA-N 237.206 1.668 0 40 BDAB CCOC(=O)c1cnc2[nH]ncc2c1Cl 72338680 PJMVISKPSDWZFO-UHFFFAOYSA-N 225.635 1.788 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@H]1CCCNC(=O)C1 72482112 OSAXWHKEQRUBFV-MRVPVSSYSA-N 228.292 1.180 0 40 BDAB N[C@@H](CNC(=O)c1ccc(F)c(F)c1)C1CC1 95394018 JUVRQDHITBRRKD-NSHDSACASA-N 240.253 1.432 0 40 BDAB CCOC(=N)CCN1C(=O)c2ccccc2C1=O 76494865 MQHFZEZOPNBWMH-UHFFFAOYSA-N 246.266 1.686 0 40 BDAB O=c1oc(-c2ccco2)nn1C[C@@H]1CCCO1 73016746 FFUSLBCCEVMLSV-QMMMGPOBSA-N 236.227 1.275 0 40 BDAB CCOC(=O)Nc1nnc(-c2ccccc2)o1 408710449 FBNGFWYSIQGZBU-UHFFFAOYSA-N 233.227 2.305 0 40 BDAB Nc1ccn(CCCOc2ccccc2)n1 61815834 ROHXIHIDQDOTHQ-UHFFFAOYSA-N 217.272 1.934 0 40 BDAB CC(C)n1ccnc(Br)c1=O 61767245 GITVTOGROTXXGE-UHFFFAOYSA-N 217.066 1.587 0 40 BDAB COc1ccc2c(c1)C[C@@H](CCN)C(=O)N2C 64874359 FRCZDAXAIWJVSA-SECBINFHSA-N 234.299 1.179 0 40 BDAB COC(=O)c1c(F)cc(OC)cc1F 32210460 JUYBUWPEAIKESH-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB Cc1cc(N2CCC[C@H]2c2nc(C)no2)ncn1 72381857 HZYBTDZMSAHIRA-JTQLQIEISA-N 245.286 1.818 0 40 BDAB O=C(CCCn1cccc1)Nc1ncc[nH]1 524735776 YBIMKGPWICZYPH-UHFFFAOYSA-N 218.260 1.630 0 40 BDAB CCN(CC)C(=O)c1cc(C)nc(OC)n1 72240431 GFLGLZKLQOSJLT-UHFFFAOYSA-N 223.276 1.276 0 40 BDAB O=C1O[C@@H](P(=O)(O)O)c2ccccc21 34334274 FCWLIFWRJMCIAC-QMMMGPOBSA-N 214.113 1.033 0 40 BDAB CN(C)c1ncc(NC(=O)c2ccco2)cn1 125784930 ZDNPDYGSSQKBDX-UHFFFAOYSA-N 232.243 1.388 0 40 BDAB CCCC[C@H]1C[C@@H](O)CN1CCOCC 217881320 CVWULBIVPMKHKA-NWDGAFQWSA-N 215.337 1.648 0 40 BDAB Cc1ccsc1CNC(=O)[C@@H](N)C(C)C 79436452 KLSKCEYZHIVSPX-JTQLQIEISA-N 226.345 1.656 0 40 BDAB CC(C)Cn1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1 217828537 ATNAUUTWMNQNCZ-NXEZZACHSA-N 236.271 1.443 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCO1 32865145 COGJHDFCJZQHNU-LLVKDONJSA-N 248.326 1.614 0 40 BDAB CN[C@H](C(=O)O)c1ccc(Br)cc1 37181047 PCMISMASZUUOII-QMMMGPOBSA-N 244.088 1.794 0 40 BDAB COc1cccc(N(C)CCCC(=O)O)c1 49970411 BMRZJSUVEALJGN-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB CCCCNC(=S)Nc1cc(OC)ncn1 225181307 IAYKNILIFPZIQC-UHFFFAOYSA-N 240.332 1.572 0 40 BDAB NC1(c2nc([C@H]3CCOC3)no2)CCCCC1 87804101 YLDMEIQHGIKFOY-VIFPVBQESA-N 237.303 1.692 0 40 BDAB C[C@@H](CNC[C@@H]1CCCO1)C(=O)OC(C)(C)C 47219086 MDPGJIQDPHAHST-QWRGUYRKSA-N 243.347 1.733 0 40 BDAB O=C(Cc1ccsc1)N[C@H]1CCCNC1 40434219 NAEJOBFXJKWEBM-JTQLQIEISA-N 224.329 1.159 0 40 BDAB COCCOc1nn(C)c2cc(C=O)ccc12 225773688 AUBHKRHPTFZNES-UHFFFAOYSA-N 234.255 1.411 0 40 BDAB FC(F)(F)Cc1noc(C2CCNCC2)n1 42412998 HNLDFAMFWUYRGS-UHFFFAOYSA-N 235.209 1.641 0 40 BDAB CC(C)C[C@H](NS(N)(=O)=O)C(C)(C)C 95399457 FKEIPYPWNAESCH-QMMMGPOBSA-N 222.354 1.240 0 40 BDAB CN1C(=O)C2(CCNCC2)[C@H]1c1ccccc1 96244734 VZQBWUHSSAQBDX-GFCCVEGCSA-N 230.311 1.570 0 40 BDAB CCn1nccc1CN1C[C@@H](C)OCC1(C)C 97377067 ASNDWHDYRRVSFD-LLVKDONJSA-N 237.347 1.902 0 40 BDAB Cn1nccc1C(=O)N1CCC[C@H]2CCC[C@@H]21 98013470 KAGWOOHPQDURHM-MNOVXSKESA-N 233.315 1.825 0 40 BDAB CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC12CCC2 230487618 XIMJCIGLTVKECX-LBPRGKRZSA-N 241.287 1.909 0 40 BDAB O=C(O)c1cnc2c(C3CCC3)cnn2c1 98213906 KJMGFZILJCUGDC-UHFFFAOYSA-N 217.228 1.695 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3ccncn3)C[C@H]2O1 96046036 MLOPPGWFJSWSAF-JBLDHEPKSA-N 247.298 1.116 0 40 BDAB Cc1cc(=O)c(OC2CCNCC2)co1 616581078 NGDHTZDHWIBUNU-UHFFFAOYSA-N 209.245 1.079 0 40 BDAB Cc1ccccc1OC[C@]1(O)CCNC1 585274293 IGYHDBGYJOLIFR-LBPRGKRZSA-N 207.273 1.098 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@H](N)C2)cc1Cl 63022352 XZZJEPSDSQQEAQ-SNVBAGLBSA-N 238.718 1.822 0 40 BDAB CC(C)=CCN1C[C@@H](C(N)=O)CC[C@H]1C 69509132 FKJSFZIRCGMALS-MNOVXSKESA-N 210.321 1.538 0 40 BDAB Cc1cnn(C[C@H](C)NCc2ccncc2)c1 75605647 SIKNDNTZBPXEAE-LBPRGKRZSA-N 230.315 1.765 0 40 BDAB COC(=O)c1c[nH]c2ncc(OC)cc12 96306781 KLONWJLJSCVGCV-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB in-vitro CN(CC(F)(F)F)C(=O)[C@@H]1CCCNC1 37664891 PHGPJYMOKZFINQ-SSDOTTSWSA-N 224.226 1.007 0 40 BDAB in-vitro COCCn1nc(-c2ccc(F)cc2)ccc1=O 195338278 NUPFWNLMIDCOGG-UHFFFAOYSA-N 248.257 1.696 0 40 BDAB CCCCNC(=O)NCC1(O)CCSCC1 96416050 IPTCMYIWYUMDET-UHFFFAOYSA-N 246.376 1.344 0 40 BDAB COC(=O)[C@]1(C)CC[C@@](C)(C(=O)OC)C1 196216146 APNPMNBRZOEDET-GHMZBOCLSA-N 214.261 1.529 0 40 BDAB C/C=C(/C)C(=O)N1CCC[C@@H]([C@H](C)N)C1 156541691 YSCOJTNVPYCWEG-RJAQEEFZSA-N 210.321 1.538 0 40 BDAB Cn1cc(-c2ccc(C(=O)O)cc2)cn1 20441208 JNLQMZREPWAVIE-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB in-vitro CC(C)NC(=O)C1(c2ccc(N)cc2)CC1 163003124 LGHHFYROAPQNDF-UHFFFAOYSA-N 218.300 1.825 0 40 BDAB CCO[P@@](C)(=O)CN1CCC[C@@H]1C(=O)O 4413173 XDEJCOWOMGUBSC-ANRSDYALSA-N 235.220 1.437 0 40 BDAB CC(C)COC(=O)N1CCCNCC1 19815553 ZVOQTQAVQBWFSB-UHFFFAOYSA-N 200.282 1.074 0 40 BDAB in-vitro c1cnc(-c2cc[nH]n2)c(CC2CCNCC2)n1 1848355319 JSHAIMVEVJVPPH-UHFFFAOYSA-N 243.314 1.409 0 40 BDAB C[C@H](NCCOCCO)C1CCCCC1 37239964 FODVKOMERKOTDA-NSHDSACASA-N 215.337 1.554 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)Cn2cccn2)[C@@H]1C 32908537 PHTWJHJVPCVLEL-IJLUTSLNSA-N 235.331 1.824 0 40 BDAB C/C(=C/C(=O)O)C(=O)Nc1ccc(C)cc1 5124177 MGZUZAIWOWGBJM-CLFYSBASSA-N 219.240 1.964 0 40 BDAB O=C1NCCN1C(=O)N1Cc2ccccc2C1 585148617 MOWSFKBIHPMHKU-UHFFFAOYSA-N 231.255 1.147 0 40 BDAB C[C@@H](O)CCCc1nc2ccc(N)cc2[nH]1 40165611 FPBDOTJZROIZOG-MRVPVSSYSA-N 219.288 1.849 0 40 BDAB COc1ccc(C(=O)N2CCCCC2)cc1N 20155904 SNBNIWWZWNENGB-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB CC[C@H](C)[C@H](NC(=O)C=C(C)C)C(=O)OC 69179471 WDAUIIWFZOYHFF-ONGXEEELSA-N 227.304 1.657 0 40 BDAB O=C(O)CCCCCN1C(=O)CCCC1=O 2398460 NNQVXEGUXLFWMN-UHFFFAOYSA-N 227.260 1.171 0 40 BDAB CCOc1ccccc1C(=O)N1CCC(N)CC1 20283712 JKQCCNMMIYIUEH-UHFFFAOYSA-N 248.326 1.649 0 40 BDAB in-vitro CN1C(=O)C[C@@]2(C)c3cc(C=O)ccc3N(C)[C@@H]12 1626188 UMKOCSMVWWOGSB-KBPBESRZSA-N 244.294 1.395 0 40 BDAB N[C@@]1(C(=O)O)Cc2cccc3cccc1c23 2045600 XLXCXVQEROQBAK-ZDUSSCGKSA-N 213.236 1.635 0 40 BDAB Cc1cc(Cl)ccc1N1C(=O)CNC1=S 3399153 FLYGZWLZEIKCIM-UHFFFAOYSA-N 240.715 1.870 0 40 BDAB CCOc1ncccc1CNC(=O)[C@H]1C[C@@H]1C 31323580 GDKIXXCMHJOVGE-ONGXEEELSA-N 234.299 1.753 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]2(O)CCC(=O)O 3845447 SKHUKWVSAJYGKW-HJIKLVIJSA-N 240.299 1.608 0 40 BDAB Cc1nc(Cn2cnc3sccc3c2=O)no1 31641293 ATYSWGUULGVFKL-UHFFFAOYSA-N 248.267 1.198 0 40 BDAB CSc1nnc(C)n1NC(=O)C(C)C 6223717 QEZQZPBDGAODJD-UHFFFAOYSA-N 214.294 1.035 0 40 BDAB O=C(NC1CCCCCC1)c1cccc[n+]1[O-] 46085427 IQTGYALVBYFOEW-UHFFFAOYSA-N 234.299 1.773 0 40 BDAB Cc1cccnc1NC(=O)c1cnccn1 21893463 UKQUKJMYNWBOFV-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB CCCn1ccc(C(=O)Nc2ccon2)n1 27971625 BMVIQQXODADGGC-UHFFFAOYSA-N 220.232 1.533 0 40 BDAB NC(=O)COC(=O)Cc1cccc2ccccc12 2624565 QVQXGKWSFBSXLG-UHFFFAOYSA-N 243.262 1.411 0 40 BDAB CC1(C)C(=O)OCCN1C(=O)c1ccco1 12193001 LIPJSVZAPSLLIK-UHFFFAOYSA-N 223.228 1.057 0 40 BDAB CCN(C)CCNc1cc(C)nc(C)n1 54128055 NVTFCWYCIRANCE-UHFFFAOYSA-N 208.309 1.457 0 40 BDAB Nc1ccc(N2CC[C@@H](O)C2)c(C(F)(F)F)c1 42783227 DWGVBUOKDUXKOM-MRVPVSSYSA-N 246.232 1.859 0 40 BDAB Cn1cccc1CN(C(=O)c1ccno1)C1CC1 62150462 XBPGJTFYHCIQDR-UHFFFAOYSA-N 245.282 1.818 0 40 BDAB O=C(O)c1c(F)c(F)cc([N+](=O)[O-])c1F 34615211 QYEARBVAXUPCMX-UHFFFAOYSA-N 221.090 1.710 0 40 BDAB CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NC)c1 43690035 KUFSEDCRXHZPPO-SECBINFHSA-N 249.314 1.966 0 40 BDAB COC(=O)[C@@H]1CC[C@H](c2ccccc2)N1 57348915 PLTYXWQEMLQCPO-MNOVXSKESA-N 205.257 1.653 0 40 BDAB CC(C)(C)OC(=O)NC[C@H](O)C(F)(F)F 26898238 NCSJLZBMIHPPLI-YFKPBYRVSA-N 229.198 1.434 0 40 BDAB in-vitro COCCOC(=O)c1cc(C)nc2[nH]nc(C)c12 58172027 OFAHPFGUDDNTDP-UHFFFAOYSA-N 249.270 1.378 0 40 BDAB c1ccc(CCCNC2=NCCN2)cc1 58366360 HJVMSXRNXLNVPZ-UHFFFAOYSA-N 203.289 1.168 0 40 BDAB CNS(=O)(=O)c1c(F)cc(F)cc1F 37908988 FCXTVMHXLWIGPB-UHFFFAOYSA-N 225.191 1.012 0 40 BDAB CCN(C)[C@H](C)c1nc2ccccc2c(=O)[nH]1 69452410 SSGZIKVMFCQWQR-SECBINFHSA-N 231.299 1.936 0 40 BDAB CCc1nnc2n1CCN(CC=C(C)C)C2 69491720 CMDDEWWVFYEUDF-UHFFFAOYSA-N 220.320 1.622 0 40 BDAB Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1 13778167 HWMDCWHWJDALMF-UHFFFAOYSA-N 228.251 1.936 0 40 BDAB COc1c(C=O)c(=O)[nH]c2c(OC)cccc12 8681849 CABAKRMEODAZJY-UHFFFAOYSA-N 233.223 1.358 0 40 BDAB biogenic Cc1csc(=O)n1CC(=O)N[C@H](C)C(C)C 14181873 CDMYHLSNVGFPDW-SECBINFHSA-N 242.344 1.379 0 40 BDAB Cc1n[nH]c(Nc2ccccc2Cl)nc1=O 8927444 JJQOEEDRBOABLH-UHFFFAOYSA-N 236.662 1.870 0 40 BDAB CNc1cc(C)nc(C2CCNCC2)n1 19686526 CGEPYIVVHQHCAU-UHFFFAOYSA-N 206.293 1.294 0 40 BDAB COc1ccc(C2(C(=O)O)CC2)cc1F 71512089 JKIHCIJMQGMLOG-UHFFFAOYSA-N 210.204 1.951 0 40 BDAB in-vitro O=S1(=O)C[C@@H]2C[C@H](C1)N2Cc1ccccc1 307635008 QWRJFCJTFKLCQD-TXEJJXNPSA-N 237.324 1.058 0 40 BDAB CCOc1ccc(NC(=O)[C@H](C)N(C)C)cc1 75105315 YWICYWDBBRZBKZ-JTQLQIEISA-N 236.315 1.974 0 40 BDAB NC(=S)c1ccc(NC(=O)C2CC2)cc1 9664691 BRXRKGSGNXCBEW-UHFFFAOYSA-N 220.297 1.669 0 40 BDAB in-vitro CNC(=O)CCc1cc(C)nc([C@@H]2CCCN2)c1 72344284 RTXSMCSBONRABR-LBPRGKRZSA-N 247.342 1.493 0 40 BDAB CC(C)N1C[C@H](c2nc(C3CC3)no2)CC1=O 78774217 FQQKPNCKSKVPBQ-SECBINFHSA-N 235.287 1.671 0 40 BDAB COC(=O)[C@H](c1ccccc1)N1CCOCC1 88241216 OQBAEQLPABFYCO-LBPRGKRZSA-N 235.283 1.233 0 40 BDAB O=C(O)/C=C/c1ccc2cccnc2n1 26439239 XXDQTKHSKALTPA-AATRIKPKSA-N 200.197 1.728 0 40 BDAB O=C1CCc2cc3c(cc2N1)NC(=O)CC3 3844911 SUNMUUPMHJPINA-UHFFFAOYSA-N 216.240 1.456 0 40 BDAB biogenic Cc1cc(NC(=O)Cn2cccc2C=O)no1 72331882 OIIPYKVEZHOGPQ-UHFFFAOYSA-N 233.227 1.236 0 40 BDAB COc1cccc([C@@H]2C[C@H]2C(=O)O)c1OC 37380909 LJMLNIJSIYJRRE-DTWKUNHWSA-N 222.240 1.892 0 40 BDAB COC(=O)c1ccccc1C(=O)C(F)F 308801294 LGEPWWJUYAMMCS-UHFFFAOYSA-N 214.167 1.921 0 40 BDAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2CN)cc1 217990658 HIAPVZWFYRGYFA-GXSJLCMTSA-N 225.313 1.116 0 40 BDAB O=C(c1cccnc1Cl)N1CCC[C@H](O)C1 37980327 OYZUDZNEPLSTDB-QMMMGPOBSA-N 240.690 1.332 0 40 BDAB Cc1cccc(CN(C(=O)CN)C2CC2)c1 32013291 PCPSPFLKLFSLJJ-UHFFFAOYSA-N 218.300 1.445 0 40 BDAB COc1cc(C(=O)O)n(-c2ccc(C)cc2)n1 212328809 MUOPQTJRLBZHDO-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB CN(C)[C@@]1(c2ccccc2)CCC(=O)NC1 72210159 DUVBSPSZLSXXOE-ZDUSSCGKSA-N 218.300 1.354 0 40 BDAB COc1ccc(CN[C@@H]2CCC[C@H]2O)cn1 62070740 DVSAWAQGAUGMMN-GHMZBOCLSA-N 222.288 1.093 0 40 BDAB Cn1c2c(ccc1=O)C(=O)C[C@H](C(F)(F)F)C2 85399303 OZFKTFAFRBTOJT-ZCFIWIBFSA-N 245.200 1.693 0 40 BDAB CCOC(=O)C(=O)c1ccccc1N(C)C 43504439 CUDQDXBRUPFNPT-UHFFFAOYSA-N 221.256 1.498 0 40 BDAB C[C@@H]1CN(C(=O)c2ccco2)[C@H](C)CO1 45445902 ZWNKWXWOLJZBKG-RKDXNWHRSA-N 209.245 1.529 0 40 BDAB CC(C)CNC(=O)c1cnc(C2CC2)nc1 222591649 YYZJWYUMEVOYHC-UHFFFAOYSA-N 219.288 1.740 0 40 BDAB Cc1noc(C)c1CNc1ncnc2[nH]ncc12 48325393 GGIFJHPIOQMPOF-UHFFFAOYSA-N 244.258 1.570 0 40 BDAB CC(=O)N1CC[C@H](N2CCc3ccccc3C2)C1 225683831 HHTSERYVAXVVEL-HNNXBMFYSA-N 244.338 1.666 0 40 BDAB CCN1CCC[C@H](Nc2ncccc2N)C1 49193285 JFOUONBEBZLARB-JTQLQIEISA-N 220.320 1.560 0 40 BDAB Cc1ncccc1NC(=O)[C@@H](N)CC(C)C 85727772 CTXNDBVRBSSDES-JTQLQIEISA-N 221.304 1.702 0 40 BDAB O=C(O)c1cnn2c1N[C@@H](c1cccc(F)c1)C2 96530307 ZQWIZSOEIRRAAV-SNVBAGLBSA-N 247.229 1.887 0 40 BDAB O=C(O)c1nc(C(=O)O)c(Cl)cc1F 95611719 VFIFMHDWXHKCBY-UHFFFAOYSA-N 219.555 1.271 0 40 BDAB CCN(CCCN)Cc1cn(CC)nc1C 96523783 PMFFMBGDZCFIAO-UHFFFAOYSA-N 224.352 1.382 0 40 BDAB O=C(NC[C@H]1CO1)c1ccc(Cl)cc1 95096949 MSFCBOGTDAETHJ-VIFPVBQESA-N 211.648 1.469 0 40 BDAB CC(C)N1CCO[C@H]2CN(CC3CC3)C[C@H]21 96054288 QQQHWMQFCOZWQW-OLZOCXBDSA-N 224.348 1.190 0 40 BDAB CC(C)Cc1[nH]nc2c1[C@@H]1CC[C@H](C2)N1 96510289 WNHOEAOUEBMLGS-BDAKNGLRSA-N 205.305 1.957 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(c1ncc(C)cn1)C2 253601086 IWEVPXSCXYCIAZ-AXFHLTTASA-N 219.288 1.399 0 40 BDAB CCNC(=O)c1cc([C@H]2CCCN2C)ccn1 257291218 QGDROGIHXCFWDY-GFCCVEGCSA-N 233.315 1.598 0 40 BDAB Cn1cccc1C(=O)N1CC[C@@H](c2ncon2)C1 253473298 UAVOUYUDTNFIEF-SECBINFHSA-N 246.270 1.038 0 40 BDAB CC(C)(CO)n1c(N)nc2cccc(Cl)c21 675081791 LQRYIKDHTAFJIU-UHFFFAOYSA-N 239.706 1.999 0 40 BDAB CC(C)(C)CC(=O)N1CCCC[C@@H]1CN 44541307 YNNWGAVVKMKLRV-SNVBAGLBSA-N 212.337 1.762 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1ncoc1C 97035677 OMHNGCFKXBFDTN-LLVKDONJSA-N 240.259 1.356 0 40 BDAB O=C(NC1(C(=O)O)CC1)c1ccccc1Cl 96424758 RUBCFBMNVLVTNK-UHFFFAOYSA-N 239.658 1.687 0 40 BDAB OCc1ccc(OCCC2OCCO2)cc1 97094751 MJWFNLYPMYKEGS-UHFFFAOYSA-N 224.256 1.321 0 40 BDAB N[C@]1(c2ccccc2)CN2CCC1CC2 19369085 DJIGNFKTOGQDFW-ZDUSSCGKSA-N 202.301 1.566 0 40 BDAB Nc1ccccc1CCC[C@H](N)C(=O)O 5581612 FBYVUAPRSKTIJE-JTQLQIEISA-N 208.261 1.003 0 40 BDAB CCCCN1C(=S)N[C@@H](OC)C1(C)C 5783571 JINKGXIDNNTYRT-QMMMGPOBSA-N 216.350 1.728 0 40 BDAB CCC(=O)Nc1nnc(-c2cc(C)n(C)n2)o1 12443053 GEIKFJWFBWJUMH-UHFFFAOYSA-N 235.247 1.127 0 40 BDAB Cc1ccc(OCC(N)=O)c2c1[C@H](C)CC2=O 12944780 AKJIZYMFBPBNHZ-MRVPVSSYSA-N 233.267 1.549 0 40 BDAB Cc1ccc(Cn2cnnc2S)cc1 16957954 NCMCJDXGMAIQEV-UHFFFAOYSA-N 205.286 1.924 0 40 BDAB C1=CC[n+]2ccccc2-c2cccc[n+]2C1 18267943 NMBZGYUDPXTYAT-UHFFFAOYSA-N 210.280 1.498 0 40 BDAB COCCC(=O)N1CCC(c2ccn[nH]2)CC1 72350819 CLQXFZRXVJENFH-UHFFFAOYSA-N 237.303 1.152 0 40 BDAB CC(C)(C)NC(=O)O[C@@H]1CCC[C@@H](O)C1 498045789 YIMDDFYJOMXDQQ-RKDXNWHRSA-N 215.293 1.815 0 40 BDAB CCOC(=O)c1ocnc1C(F)(F)F 88190267 XNWPXJFSPSKGHM-UHFFFAOYSA-N 209.123 1.870 0 40 BDAB in-vitro CC(=O)Oc1c(C(=O)O)ccc(C)c1C 57339558 FULRHTOWLZCUSO-UHFFFAOYSA-N 208.213 1.927 0 40 BDAB CC(C)N[C@@H](Cc1ccccc1)C(=O)O 34237353 AWRMPWQJOYUQPP-NSHDSACASA-N 207.273 1.680 0 40 BDAB O=c1[nH]c2ccsc2c(=O)n1C1CC1 45950011 WNSPGIYHPNAKMM-UHFFFAOYSA-N 208.242 1.086 0 40 BDAB Cc1cc(C(=O)N[C@H]2COC[C@H]2F)c(C)o1 585298935 TXWOVTZKZMWGHN-ZJUUUORDSA-N 227.235 1.363 0 40 BDAB Fc1ccc2c(N3CCNCC3)ccnc2c1 68136417 GEMFYTVPPBCQIR-UHFFFAOYSA-N 231.274 1.784 0 40 BDAB in-vitro Cc1nc2sc3c(c2c(=N)n1N)CC[C@H](C)C3 20100290 CWVNIPSKFUVZRF-LURJTMIESA-N 248.355 1.724 0 40 BDAB O=C(O)[C@@H]1CS[C@H]([C@@H]2CC=CCC2)N1 138353 KORGWTQUZHJROE-HRDYMLBCSA-N 213.302 1.458 0 40 BDAB O=C(O)c1cccc(-c2cc(C(=O)O)no2)c1 1857794055 DKSWRFGYCPYALJ-UHFFFAOYSA-N 233.179 1.738 0 40 BDAB O=C1CC[C@@](C(=O)O)(c2ccccc2)C1 328209 GZFDVSDSPLDDJS-LBPRGKRZSA-N 204.225 1.762 0 40 BDAB O[C@H](CN1CCOCC1)c1ccccc1Cl 19784994 VDLDRJFARRTZIU-GFCCVEGCSA-N 241.718 1.706 0 40 BDAB O=C(NCc1nccs1)NC[C@@H]1CCCO1 79793094 XMYQBZALIBLSTB-QMMMGPOBSA-N 241.316 1.121 0 40 BDAB C[C@H](O)CNC(=O)Nc1cccc2cccnc12 43529666 SHENAZADMNUPGS-VIFPVBQESA-N 245.282 1.737 0 40 BDAB c1ccc(C2=N[C@@H]3CSC[C@H]3O2)cc1 1506247 CGYFXQUFPOYHHK-NXEZZACHSA-N 205.282 1.947 0 40 BDAB CC(C)[C@@H](O)CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 107523795 PMHDDHBVTYLUMB-CYDGBPFRSA-N 239.359 1.946 0 40 BDAB COC(=O)[C@H]1Cc2ccc(C)cc2C1=O 6003291 JSODNIIBTFVQMN-JTQLQIEISA-N 204.225 1.523 0 40 BDAB C[C@@H](/C=C1\NC(=O)NC1=O)c1ccccc1 100936126 VHQRPCSSVDQABA-LRUQUBRESA-N 216.240 1.513 0 40 BDAB N[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](O)C(=O)O 8700610 OEGSRMZWWHEQGV-YUMQZZPRSA-N 249.188 1.151 0 40 BDAB CCCNC(=O)[C@H](C)N1CCCCCC1 44874150 VNSZUXOFFGQDGS-NSHDSACASA-N 212.337 1.777 0 40 BDAB Cc1cc(C)cc(CP(=O)(O)O)c1 2178966 HMGKACHCJFWEEX-UHFFFAOYSA-N 200.174 1.981 0 40 BDAB Cc1ccc(C(=O)NCC(=O)c2ccco2)o1 95428343 QVBFOIYLNJMNNC-UHFFFAOYSA-N 233.223 1.794 0 40 BDAB CCCOC(=O)CCCNc1ncccn1 58493811 PZAAYMKEUDJUPP-UHFFFAOYSA-N 223.276 1.622 0 40 BDAB Cc1cc(N2CCCC2)nc(C(=O)O)n1 108273247 KBOARWKGYVRMAR-UHFFFAOYSA-N 207.233 1.083 0 40 BDAB O=C(O)[C@@H]1CNC[C@@H]1c1cccc(F)c1 56958676 NKGQZNWWPOLORG-NXEZZACHSA-N 209.220 1.213 0 40 BDAB Cc1cccc2c(NCCN)ccnc12 107190647 JAPIOIRUOWGHOD-UHFFFAOYSA-N 201.273 1.914 0 40 BDAB O=c1cc(CSc2ncccn2)occ1O 11919861 RIGMECGKVLFSIH-UHFFFAOYSA-N 236.252 1.428 0 40 BDAB CCc1sc(C(=O)N(C)CC(N)=O)cc1C 46979433 VMOCUWDYSWJCDB-UHFFFAOYSA-N 240.328 1.176 0 40 BDAB CCn1nccc1C(=O)Nc1nccc(C)n1 27938761 LELYVSJOVZRNMJ-UHFFFAOYSA-N 231.259 1.254 0 40 BDAB COC(=O)c1c(O)c2ccccc2[nH]c1=O 13126796 QVGYDSZTIAGYSK-UHFFFAOYSA-N 219.196 1.020 0 40 BDAB biogenic Cc1cc(S(=O)(=O)N(C)C)cc(N)c1C 3888843 ACLGQJHSMVTHFR-UHFFFAOYSA-N 228.317 1.136 0 40 BDAB in-vitro COc1cccc(-c2cnc(N)nc2)c1OC 96312508 SVSFGPHDCNKADU-UHFFFAOYSA-N 231.255 1.743 0 40 BDAB Cc1cc(=O)n(C)cc1NC(=O)CC1CCC1 95408981 SYLCKOUNRHOPTK-UHFFFAOYSA-N 234.299 1.822 0 40 BDAB O=C1C[C@H](COC(=O)c2ccccc2F)CN1 95451901 QUQGLRQUWGQQLE-QMMMGPOBSA-N 237.230 1.119 0 40 BDAB Fc1ccc(OCCCNC2=NCCN2)cc1 65520258 AQGFWBKPSDNQEK-UHFFFAOYSA-N 237.278 1.143 0 40 BDAB CN(C)S(=O)(=O)N1CCCCCCC1 65539496 ZCHNXNWIEVUYMY-UHFFFAOYSA-N 220.338 1.059 0 40 BDAB Cc1occc1C(=O)N1CCC[C@H](C(=O)O)C1 4585595 XAHDEBFBDCDIHF-VIFPVBQESA-N 237.255 1.525 0 40 BDAB Cc1ccc(OCCCN(C)C)c(N)c1 14629558 FBOCALVFRHALTF-UHFFFAOYSA-N 208.305 1.908 0 40 BDAB in-vitro CCNC(=S)N(C)c1ccc(O)cc1 5694590 SBXFFOFICSGBFH-UHFFFAOYSA-N 210.302 1.723 0 40 BDAB Cc1cccc(NC(=O)c2cnccn2)n1 5936127 COVNEXJOEOADOH-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB CCS(=O)(=O)NCCSc1ccccn1 68043285 BQIBBPYWMJLHTM-UHFFFAOYSA-N 246.357 1.113 0 40 BDAB O=C(O)c1c(C2CC2)nc2sccn12 82164231 MYNNRYMYQAYKIY-UHFFFAOYSA-N 208.242 1.971 0 40 BDAB in-vitro COCCOCCn1c(=O)oc2ccccc21 97114833 UFEVLWCEPVEMMN-UHFFFAOYSA-N 237.255 1.258 0 40 BDAB CN(C)C(=O)CN1CC[C@@H](c2ccccc2)C1 69697655 LVLCJAQKJKGTEB-CYBMUJFWSA-N 232.327 1.564 0 40 BDAB COC(OC)[C@H](C)NCc1ccccc1F 70653110 XRNPNLODSUBQSL-VIFPVBQESA-N 227.279 1.923 0 40 BDAB CCOC[C@@H]1CNCc2ncn(CC3CC3)c21 306128941 HOTKJQXEBQDRTD-NSHDSACASA-N 235.331 1.516 0 40 BDAB O=C(O)CNC(=O)NCc1ccc(Cl)cc1 19269284 DZEAHIKDHMOKCW-UHFFFAOYSA-N 242.662 1.224 0 40 BDAB in-vitro CC(C)Cn1cc(NCc2nccn2C)cn1 95976699 LHLKXGJAQUPIRC-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB CS(=O)(=O)c1ccc2[nH]cc(CCN)c2c1 83131566 VBRYZFMXLYMOQN-UHFFFAOYSA-N 238.312 1.073 0 40 BDAB CCc1ccccc1C(=O)NCCOC(N)=O 96009256 ITAMWQIBYRNOKK-UHFFFAOYSA-N 236.271 1.074 0 40 BDAB COC(=O)[C@H]1CN(CC2CCC2)C[C@@H](C)O1 89496884 KURKPJOKMDZUJM-MWLCHTKSSA-N 227.304 1.049 0 40 BDAB COc1ccccc1NC(=O)c1cnn(C)c1 27937623 NLXDKOHZGUHCSW-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB COCC(COC)OC(=O)c1cscc1C 89708923 VNOJXUQAHSUYOV-UHFFFAOYSA-N 244.312 1.875 0 40 BDAB CC[C@H]1CN(C(=S)S)[C@H](CC)CN1 31637081 GAZRRSIMSQJBBA-JGVFFNPUSA-N 218.391 1.664 0 40 BDAB CCCNc1ncnc2c(C)nn(C)c12 32650252 ZSUQGCWYIIJKBO-UHFFFAOYSA-N 205.265 1.494 0 40 BDAB CCNC1(C(=O)OC(C)(C)C)CCNCC1 35270106 ASWZUZNHLBJDGK-UHFFFAOYSA-N 228.336 1.060 0 40 BDAB CC(C)n1nccc1-c1nnc(N)s1 300784931 SQSPICUJXYKTNN-UHFFFAOYSA-N 209.278 1.565 0 40 BDAB COc1ccccc1-c1cnc(N)nc1 71508223 UYBBPNVKXFRMMH-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB CCOC(=O)CCc1cn2ccccc2n1 72233349 RBOVVYIJPJRDEX-UHFFFAOYSA-N 218.256 1.830 0 40 BDAB OC1(CNc2ccc(F)cc2)CCNCC1 71289242 WRXBMRKWIWQHRW-UHFFFAOYSA-N 224.279 1.352 0 40 BDAB c1cc(N2CCCC2)nnc1C[C@H]1CCCNC1 72386389 BNNKVDXATGVJEY-GFCCVEGCSA-N 246.358 1.619 0 40 BDAB CC(=O)N1CCC(Cc2nc(C)cc(C)n2)CC1 72381546 SBJHDMQKIHCEOS-UHFFFAOYSA-N 247.342 1.894 0 40 BDAB O=C1C[C@H](N2CCOCC2)c2ccccc21 31719402 IRZZHMWCASJZSQ-LBPRGKRZSA-N 217.268 1.646 0 40 BDAB O=C(O)c1ccnn1CCc1ccccc1 70210947 ZOGFAOYLUSLKCQ-UHFFFAOYSA-N 216.240 1.824 0 40 BDAB CCOC(=O)[C@H](CN)[C@@H](C(C)C)N(CC)CC 72210496 GBNKWVMMVXFDQT-VXGBXAGGSA-N 244.379 1.491 0 40 BDAB CNC(=O)[C@]1(CCCc2ccccn2)CCCN1 72343773 GBWCTTHXPIDSHR-AWEZNQCLSA-N 247.342 1.273 0 40 BDAB Cc1nccn1-c1cncc([C@H]2CCCNC2)n1 72344151 RBXMYSRTWDJWDD-NSHDSACASA-N 243.314 1.438 0 40 BDAB CCO[C@H](Cc1ccccc1OC)C(=O)O 225098087 QRGAXLBTRZOYMU-LLVKDONJSA-N 224.256 1.727 0 40 BDAB CC1CCC(NC(=O)c2ccc(=O)n(C)c2)CC1 40117642 SVNGDGFNHAVBEW-UHFFFAOYSA-N 248.326 1.694 0 40 BDAB CCOc1cc(-c2nc[nH]n2)ccc1OC 85385056 RASXMDWLACMCIQ-UHFFFAOYSA-N 219.244 1.879 0 40 BDAB Sc1ccc(CN2CCOCC2)cc1 45206636 GKKBRJNSIABKSW-UHFFFAOYSA-N 209.314 1.808 0 40 BDAB C[C@H]1CNCCN1Cc1ncccc1Cl 530211547 OEAUGBFYQWDMQT-VIFPVBQESA-N 225.723 1.529 0 40 BDAB CC(C)CCNC(=O)[C@@H]1CCCN(C)C1 82317745 ZLGQVLJYRKEMHU-LLVKDONJSA-N 212.337 1.491 0 40 BDAB CNc1ccc(N(C)C)c(C(=O)OC)c1 226277003 YOVPJXBRMIBVTN-UHFFFAOYSA-N 208.261 1.581 0 40 BDAB COC(=O)[C@H]1C[C@H](O)CCN1Cc1ccccc1 141588035 VQNGDZGGEIMHTE-CHWSQXEVSA-N 249.310 1.185 0 40 BDAB Brc1ncccc1N1CCOCC1 91365819 LFDBTPWPZCKGLW-UHFFFAOYSA-N 243.104 1.681 0 40 BDAB COC[C@@H]1CN(CC2CC2)Cc2nccn2C1 96059104 HPWHLITYYQDICC-GFCCVEGCSA-N 235.331 1.371 0 40 BDAB CC[C@@H]1CCN(C(=O)c2ccc(CN)nc2C)C1 97032467 KTDQSHJXGVNLAN-LLVKDONJSA-N 247.342 1.721 0 40 BDAB CCN(Cc1cnn(CC)c1)C[C@H](C)N 96523907 VNGKLGDIDAPYEV-JTQLQIEISA-N 210.325 1.072 0 40 BDAB COCc1nc2n(n1)[C@H](c1ccco1)C[C@H](C)N2 95475425 BLLQBITXBZRZDC-IUCAKERBSA-N 248.286 1.811 0 40 BDAB COC(=O)c1cc(-c2ccncc2)nn1C 83189995 FKTIGOMNHOVPMY-UHFFFAOYSA-N 217.228 1.269 0 40 BDAB Cc1ccc(CN2C[C@H]3[C@H](CN)[C@H]3C2)s1 248118984 UHTVMCZQSTYLCG-CNDDSTCGSA-N 222.357 1.693 0 40 BDAB CC[C@H](C)N(CC(=O)OC)Cc1cncn1C 252485032 GMTNSNGPCBOMQA-JTQLQIEISA-N 239.319 1.194 0 40 BDAB CCCNCc1ccn(CC(F)F)n1 256052029 LPHGLTHSEMQLKV-UHFFFAOYSA-N 203.236 1.648 0 40 BDAB COC(=O)C(=O)c1ccc(F)cc1Cl 260326458 YRXZNKNRWHEKHR-UHFFFAOYSA-N 216.595 1.835 0 40 BDAB O=C(N[C@H]1CCc2c(F)cccc21)c1cc[nH]n1 49319230 FZJGHTNWVJAXNC-NSHDSACASA-N 245.257 1.966 0 40 BDAB CC(C)[C@@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)C 84409924 CBKQBZQIVBUQDY-ZJUUUORDSA-N 242.363 1.698 0 40 BDAB CN1CC(=O)Nc2cc(Br)ccc21 82238534 XVTZCPRZOULUOC-UHFFFAOYSA-N 241.088 1.837 0 40 BDAB in-vitro NC1(c2ccc(OC(F)(F)F)cc2)COC1 95094610 WWJJDHGZRROUGC-UHFFFAOYSA-N 233.189 1.769 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@H]1CN 616569086 MKQDTZMYHFYEBR-ZCFIWIBFSA-N 222.235 1.200 0 40 BDAB CCN(C[C@H](O)CO)c1cccc(C)c1 5139623 SJLAXYZNPAEOOM-LBPRGKRZSA-N 209.289 1.175 0 40 BDAB C[C]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12 1560406586 AYTORFWTVOTKTO-NSHDSACASA-N 244.322 1.350 0 40 BDAB CC[C@](C)(CNC1CSC1)[C@@H](C)O 379357910 TVHSAXDZQZDKCF-PSASIEDQSA-N 203.351 1.489 0 40 BDAB CCCC1(CC(C)C)C(=O)NC(=S)NC1=O 5561306 AOVUNSAVILXNQR-UHFFFAOYSA-N 242.344 1.350 0 40 BDAB O=C(O)/C=C/C(=O)NCc1ccc(F)cc1 12368718 GMFHIBJAYQESCW-AATRIKPKSA-N 223.203 1.083 0 40 BDAB CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N1O[C@@]13C2 12405127 GBBJBUGPGFNISJ-KSNGIRGQSA-N 229.301 1.100 0 40 BDAB O=C(O)[C@@H](Cc1ccccc1)N1CCCC1 14001671 CJWZBXHMWNINJF-GFCCVEGCSA-N 219.284 1.778 0 40 BDAB CCOC(=O)[C@@H](SC(F)(F)F)C(C)=O 15442454 QZOUVWZPWRWSPI-YFKPBYRVSA-N 230.207 1.760 0 40 BDAB CSc1nc(NC(=O)C(C)(C)C)n[nH]1 19015438 JSFDGNFBXRIYJL-UHFFFAOYSA-N 214.294 1.511 0 40 BDAB OCC[C@H]1CCCCN1Cc1ncc[nH]1 19403656 QKZSJJWMHLQTBA-SNVBAGLBSA-N 209.293 1.147 0 40 BDAB NC(=O)c1cncc(-c2cccc(O)c2)c1 15043052 WVJZXAJVOOFTRI-UHFFFAOYSA-N 214.224 1.553 0 40 BDAB COC(=O)c1cnc(-c2ccccc2)nc1 12370784 SOMJCOFUAUMQPG-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB in-vitro CC(C)NC(=O)Nc1ccc(C(=O)O)cc1 20209256 GOJKQOQOFSGQPU-UHFFFAOYSA-N 222.244 1.915 0 40 BDAB in-vitro C[C@H](Cn1cccn1)NC(=O)C1CCCCC1 36395962 YURBRBPDHCEPCI-LLVKDONJSA-N 235.331 1.968 0 40 BDAB CCCC(=O)NC1CCN(CCOC)CC1 47745802 HLAVICKVFSKFOK-UHFFFAOYSA-N 228.336 1.014 0 40 BDAB CCCCN(CC)C(=O)c1nccnc1N 12757462 LJFABIAUKSLRMG-UHFFFAOYSA-N 222.292 1.321 0 40 BDAB CCn1cc(CNC(=O)c2ccccn2)cn1 27918843 RIMUHKLZORCATK-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB Nc1cc(-c2ccc(-n3cncn3)cc2)no1 258474344 PYYINNOYAINISJ-UHFFFAOYSA-N 227.227 1.505 0 40 BDAB COc1sccc1C(=O)NC(C)(C)CO 96190653 RTURWHNWPJDEIX-UHFFFAOYSA-N 229.301 1.257 0 40 BDAB CCCC(=O)NCc1n[nH]c(=O)c2ccccc12 4317435 IYUYUIXOLTVFFZ-UHFFFAOYSA-N 245.282 1.339 0 40 BDAB C[C@@H]1CN(CCOc2ccccc2)CCO1 40479418 CAEAWCRNAYKHAY-GFCCVEGCSA-N 221.300 1.786 0 40 BDAB CN(C)CCNc1cc(Cl)ncn1 40422356 MFGSAWIQFXNODI-UHFFFAOYSA-N 200.673 1.104 0 40 BDAB CN(C)c1cc(C(=O)Nc2cccnc2)ccn1 40540073 VCAHWKSWYPLDOX-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB Cc1ccc(C(=O)CNC2=NCCC2)cc1 245530 CNPWMQDJZLVGLT-UHFFFAOYSA-N 216.284 1.960 0 40 BDAB Cc1ncn(-c2ccc(C(=O)O)cn2)c1C 51926215 TYRSBAMGTCSGIT-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB COC(=O)[C@@H](C)C(=O)c1ccc(OC)cc1 41239384 KKCHBAKJRXLXAS-QMMMGPOBSA-N 222.240 1.687 0 40 BDAB in-vitro O=C(c1cnc2ccccn12)N1C[C@H]2CC[C@H]1C2 104278788 GOVRKCNRMORJMW-QWRGUYRKSA-N 241.294 1.959 0 40 BDAB CC(=O)Oc1nc2ccccc2n1C(C)=O 1577684 XCJLZJHGPFKRHZ-UHFFFAOYSA-N 218.212 1.622 0 40 BDAB CN(Cc1ccccc1)Cn1ccnc1 1705807 FQKLSTBZMJQKIB-UHFFFAOYSA-N 201.273 1.973 0 40 BDAB in-vitro O=C(NCCCO)c1cc2c(s1)CCC2 35102376 NZXXADISCIPFLJ-UHFFFAOYSA-N 225.313 1.349 0 40 BDAB CC(C)NC(=O)c1ccc(C(=O)O)s1 35185422 FLEOICMYXLRPPQ-UHFFFAOYSA-N 213.258 1.585 0 40 BDAB C[C@H](CO)NCc1cccc(Br)c1 35603813 VUKTVOJGZQVKLB-MRVPVSSYSA-N 244.132 1.920 0 40 BDAB in-vitro CCOC(=O)N[C@H](O)C(=O)c1ccc(C)cc1 27016146 UAYXFBBCLHNSJM-LLVKDONJSA-N 237.255 1.242 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccc(Cl)cc1 54370261 FZBKOAFOFNBYCS-SECBINFHSA-N 238.718 1.774 0 40 BDAB CCCNC(=O)[C@@H](C)N1CCO[C@H](CC)C1 44910553 YJOCADSOOTUFNV-GHMZBOCLSA-N 228.336 1.012 0 40 BDAB COCCN(Cc1ccco1)C(=O)[C@@H]1C[C@H]1C 45417120 WPXCXJSULUMHEI-ZYHUDNBSSA-N 237.299 1.911 0 40 BDAB CC(=O)Oc1ccc(OCC(=O)O)cc1 2566058 GEHROUVMFOQBMR-UHFFFAOYSA-N 210.185 1.075 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccn(C)n1)[C@@H]1C[C@H]2CC[C@H]1C2 102585631 ANPHWNBZBUNESB-BJDJZHNGSA-N 247.342 1.975 0 40 BDAB Nc1cc(F)ccc1OCCN1CCOCC1 12395395 LNEJHDOGQULOTB-UHFFFAOYSA-N 240.278 1.119 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)N1CCOc2ccccc21 37517821 WFDDIKHXHKHXBX-RKDXNWHRSA-N 247.250 1.133 0 40 BDAB NC[C@@H]1C[C@H]1CN1CCc2ccccc2C1 110748797 BNOXARHBBQKXRU-KBPBESRZSA-N 216.328 1.640 0 40 BDAB NC[C@@H]1CCC[C@H]1NC(=O)c1ccccc1 61883017 NIJQILQTVXBQMS-NWDGAFQWSA-N 218.300 1.544 0 40 BDAB CCC(O)(CC)CNC(=O)Nc1ccncc1 49516913 GWTZJCGUNYMAEL-UHFFFAOYSA-N 237.303 1.754 0 40 BDAB CCC[C@@H](C)CC(=O)N[C@@H](C)C(=O)N(C)C 84740106 XDMAGHBZUDUSCU-ZJUUUORDSA-N 228.336 1.406 0 40 BDAB C[C@@H](CC(=O)N[C@H](C)C(N)=O)C1CCCCC1 65610317 XBEROXWBCNIKQH-VHSXEESVSA-N 240.347 1.583 0 40 BDAB Cc1ccc2c(C(=O)O)cc(=O)[nH]c2c1 14987943 AULKBFNQBDLVGF-UHFFFAOYSA-N 203.197 1.535 0 40 BDAB O=C(N[C@H]1CCC[C@@H](O)C1)c1ccccc1 70262936 BYHCFBWCQDHOMN-NWDGAFQWSA-N 219.284 1.720 0 40 BDAB in-vitro C[C@H]1C[C@@H]1C(=O)NCCCn1cccn1 16957986 PUUIDFIAVOIXOW-UWVGGRQHSA-N 207.277 1.045 0 40 BDAB CCN(CCO)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 71922894 FIKHGPGIJWMXGH-GRYCIOLGSA-N 242.363 1.835 0 40 BDAB Cc1ncncc1-c1nc(-c2cccnc2)no1 216621519 CHSQUVNIWRLYNG-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB O=C1C[C@@H](c2cc(F)c(F)c(F)c2)CN1 85134391 BWUUWAXTSJRLLP-ZCFIWIBFSA-N 215.174 1.707 0 40 BDAB in-vitro c1ccc2c(c1)CCN2c1ccc2nnnn2n1 8721205 SZEDSUUPHDLTAE-UHFFFAOYSA-N 238.254 1.214 0 40 BDAB O=C(NC1CCCCCCC1)[C@H]1CCCN1 19409404 XOWROMIYZBQQSG-GFCCVEGCSA-N 224.348 1.968 0 40 BDAB CCn1nccc1NC(=O)c1ccccn1 72237821 BDZSUZHBVYKSDG-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB CC(C)Sc1nnc(SCC(N)=O)s1 9255594 ZXQARUVEOWIVCO-UHFFFAOYSA-N 249.386 1.616 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)NCc2cn[nH]n2)C1(C)C 97011251 BOGYLNNCEJOBKP-GHMZBOCLSA-N 248.330 1.659 0 40 BDAB Cc1cc(C(=O)N[C@@](C)(C(=O)O)C(C)C)on1 97036349 GUJXOYOPAQJGPI-LLVKDONJSA-N 240.259 1.212 0 40 BDAB Cc1ccnc(NC(=O)N2CCC[C@@H](CO)C2)c1 97107539 PNIJBVHBADGELY-LLVKDONJSA-N 249.314 1.626 0 40 BDAB Cc1nc([C@@H]2CCCN2C(=O)c2cnc[nH]2)no1 76043206 NEFIFDWXMRAJSJ-VIFPVBQESA-N 247.258 1.078 0 40 BDAB C[C@@H]1CN(OCc2ccccc2)C(=O)C1=O 34369919 WXXYIJGSFMSOTF-SECBINFHSA-N 219.240 1.166 0 40 BDAB CCS(=O)(=O)C[C@@H](C(=O)O)C1CCCC1 217763458 HUYWCIGRAZWYFN-SECBINFHSA-N 234.317 1.312 0 40 BDAB c1cn(-c2cnc([C@H]3CCCN3)cn2)cn1 72386548 BINMHJUBWYOPJE-SECBINFHSA-N 215.260 1.087 0 40 BDAB CN1CCCN(C[C@H](N)Cc2ccccc2)CC1 34676261 OVAIXYYSKZKZNO-OAHLLOKOSA-N 247.386 1.194 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1C1CCCC1 70227441 TYTRMXSALONJSJ-JTQLQIEISA-N 217.334 1.601 0 40 BDAB O=C(NC[C@H](O)c1ccoc1)C1CCC1 75171541 FZTCXVCHOFONPG-JTQLQIEISA-N 209.245 1.229 0 40 BDAB COC(=O)[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C 34445326 LVSNFSRSQZFNPY-RKDXNWHRSA-N 243.303 1.853 0 40 BDAB CC(C)c1nnc(NC(=O)[C@H]2CCCN2)s1 73350801 DDIPZUQQBRWLPD-SSDOTTSWSA-N 240.332 1.352 0 40 BDAB CC(C)N(CC(=O)O)Cc1cccnc1 37994762 OTSVLWFELVVXHR-UHFFFAOYSA-N 208.261 1.377 0 40 BDAB Cc1nc(N2CCN(C)CC2)ccc1[C@H](C)N 72224653 RBXHIDKSPWAVQX-JTQLQIEISA-N 234.347 1.162 0 40 BDAB O=C1CCN[C@H](c2ccc(Cl)cc2)N1 211332753 GIJQJKQIAQZTQF-JTQLQIEISA-N 210.664 1.448 0 40 BDAB O=C(CCCc1ccccn1)Nc1cnns1 189594093 MCOVQNKQTLTHST-UHFFFAOYSA-N 248.311 1.895 0 40 BDAB CNC1CCN(c2cc(Cl)ncn2)CC1 72203398 NRVXZPDSORPXSP-UHFFFAOYSA-N 226.711 1.318 0 40 BDAB COC(=O)CC1(CSC(C)=O)CC1 44563648 LWCGYSJHYCTYEQ-UHFFFAOYSA-N 202.275 1.609 0 40 BDAB COC(=O)[C@@H](C)CNCCCOC(C)C 47219197 GKSGEIDUNNZGAP-JTQLQIEISA-N 217.309 1.200 0 40 BDAB Nc1nc2ccc(-c3ccccc3)cn2n1 82730854 OAJIRBMITRHGDF-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB Nc1nnc(Sc2ccc(C=O)o2)s1 95470850 WBDPQWQASGZOAU-UHFFFAOYSA-N 227.270 1.677 0 40 BDAB O=COCC(F)(F)[C@H](F)C(F)(F)F 98210606 KGIBUVBXNRHUPJ-VKHMYHEASA-N 210.073 1.695 0 40 BDAB C[C@@H]1C[C@H](N[C@@H]2CCN3CCCC[C@H]23)CN1C 95420365 KSFQVCUTJFMEDY-XJFOESAGSA-N 237.391 1.295 0 40 BDAB CC(C)[C@H]1CN(C)CCN1C(=O)C1=CCCC1 95415265 WZMLLCLRUQTAKY-CYBMUJFWSA-N 236.359 1.895 0 40 BDAB Cn1cc(C(=O)N2CCCO2)c(C(C)(C)C)n1 97096157 BQNYBHUGTZEUCQ-UHFFFAOYSA-N 237.303 1.495 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(F)F 96529573 XHWAYUNOUVDRCD-YFKPBYRVSA-N 239.218 1.620 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](CN)C1 95644224 IHGSPMZBMBIGHI-IUCAKERBSA-N 214.309 1.639 0 40 BDAB Ic1ccnnc1 95496301 KQZAOLAXMCMTGK-UHFFFAOYSA-N 205.986 1.081 0 40 BDAB C[C@H]1COc2ccccc2N1C(=O)[C@@H]1CCOC1 98015962 DZQLZYCNHAEUFH-WDEREUQCSA-N 247.294 1.837 0 40 BDAB Cc1cc(N)c(N2CCC(C(N)=O)CC2)cc1C 256053484 RPORPHWTNJEYGU-UHFFFAOYSA-N 247.342 1.587 0 40 BDAB OCCn1cc(NCc2ccc(F)s2)cn1 256054959 YMTZAGCETKPLQC-UHFFFAOYSA-N 241.291 1.688 0 40 BDAB OCC[C@@H](O)c1ccn(CC2CCCC2)n1 252478951 AXXXIGWYGCGIEZ-GFCCVEGCSA-N 224.304 1.489 0 40 BDAB CCOc1cccc([C@@H]2CN(C)C[C@H]2N)c1 252515777 NGXVBQRXWPZTTC-QWHCGFSZSA-N 220.316 1.442 0 40 BDAB COC[C@](C)(CNC(=O)C(C)(C)C)OC 575613829 WGELJMBYYNLZLZ-NSHDSACASA-N 217.309 1.200 0 40 BDAB COCCNc1cccc(Br)n1 69017442 XIJCQZWMUQBZDJ-UHFFFAOYSA-N 231.093 1.902 0 40 BDAB in-vitro COC(=O)c1cnc(C(F)(F)F)s1 71790046 DWCXODOIGIYQGX-UHFFFAOYSA-N 211.164 1.949 0 40 BDAB COC(=O)Cc1c[nH]c2nccc(Cl)c12 72338690 WIFKKUUSWXNSOD-UHFFFAOYSA-N 224.647 1.932 0 40 BDAB in-vitro OC[C@@H](c1cccc(Cl)c1)N1CCNCC1 38120804 YJTOJOVMCKDLHS-LBPRGKRZSA-N 240.734 1.279 0 40 BDAB in-vitro CC(=O)CCOCCOCC(F)(F)F 1083807009 OBYJCZWITKATQK-UHFFFAOYSA-N 214.183 1.561 0 40 BDAB CCNC(=O)N1CC(=O)N(Cc2ccccc2)C1 97022732 NOYGIHLJHNPMSB-UHFFFAOYSA-N 247.298 1.018 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2cc(F)cc(F)c2)C1 1888857176 BMFRXPNLYLUCKG-VIFPVBQESA-N 240.253 1.272 0 40 BDAB O=C1CC[C@]2(CCCN(c3cnccn3)C2)O1 1615190041 BLSVBEQXAQVMFF-LBPRGKRZSA-N 233.271 1.153 0 40 BDAB CCSc1nnc([C@@H]2CCCNC2)n1C 5000657 ZDFYXTPMEGJUDG-MRVPVSSYSA-N 226.349 1.394 0 40 BDAB CCN(CC)C(=O)[C@H](C(=O)OC)c1ccccc1 5807550 DAHKMYPADSZTIH-GFCCVEGCSA-N 249.310 1.812 0 40 BDAB CCN1C(=O)N[C@](C)(C2CCCCC2)C1=O 12980005 ATVOOIWCBFKMAY-GFCCVEGCSA-N 224.304 1.897 0 40 BDAB O=C(NC1CCC(O)CC1)c1ccc(F)cc1 16400949 GELAPMVCVQAQPK-UHFFFAOYSA-N 237.274 1.859 0 40 BDAB c1ccc([C@H]2N=N[C@@]3(NN2)c2cccnc23)nc1 19170488 JIOMCZIZFLEVFF-NEPJUHHUSA-N 238.254 1.250 0 40 BDAB CCN(CC)C(=O)C[C@@H](N)c1ccccc1 19488211 LQNULIWVTOWQOS-GFCCVEGCSA-N 220.316 1.945 0 40 BDAB CCOC(=O)CC[C@@H]1C=CC=C[C@]1(C)O 204969851 OSPQDWHLRXVUEV-JQWIXIFHSA-N 210.273 1.823 0 40 BDAB CN(C)CCCOc1cccc(CN)c1 11957310 VRMIFLYRNDVHIN-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB in-vitro O=C(NCCc1cccnc1)c1cccnc1 32348055 ZJDHUQGIGYFCGN-UHFFFAOYSA-N 227.267 1.449 0 40 BDAB Fc1ccc(OCCOC2CCNCC2)cc1 20266964 WNZCEVHUMWODJS-UHFFFAOYSA-N 239.290 1.973 0 40 BDAB O=C(N[C@H]1CCCN(CC(F)F)C1)C1CC1 2086854509 KFECGASDGIALGG-VIFPVBQESA-N 232.274 1.242 0 40 BDAB COCCN=c1ncc(-c2ncccc2C)c[nH]1 2086856577 ARUOAUZCPNYAPB-UHFFFAOYSA-N 244.298 1.327 0 40 BDAB Cc1ccc(-n2cc(C(C)(C)O)nn2)c(F)c1 132568280 MYSWBUIPAFPTEA-UHFFFAOYSA-N 235.262 1.942 0 40 BDAB CC(C)S(=O)(=O)CC[C@H]1CCCCN1 20183709 KGQQCKRDHAEZQL-SNVBAGLBSA-N 219.350 1.342 0 40 BDAB N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1 20286073 DBOFAIZAMCFPNL-GFCCVEGCSA-N 225.295 1.960 0 40 BDAB in-vitro CCN1C(=O)N[C@H](Cc2ccccc2)C1=O 21997319 UOZMKVJBMSHAPF-SNVBAGLBSA-N 218.256 1.169 0 40 BDAB Cc1cnc(C(=O)N[C@@H](C)Cc2ccco2)cn1 33206634 JKAVEEGVEDRFPH-VIFPVBQESA-N 245.282 1.739 0 40 BDAB C[C@H](N)c1ccccc1NS(C)(=O)=O 22222071 SJZIIPAYWDGZCB-ZETCQYMHSA-N 214.290 1.078 0 40 BDAB in-vitro C[C@H](Sc1nnc(-c2ccccc2)o1)C(N)=O 872530 HATJPTKNQUVCJK-ZETCQYMHSA-N 249.295 1.703 0 40 BDAB Cc1cc(NC(=O)NC[C@H]2CCOC2)no1 42309480 ZARHLOPXIZEVHL-MRVPVSSYSA-N 225.248 1.141 0 40 BDAB CSc1cnn(-c2ccccc2)[n+]1[O-] 1581756 MCEBPNGCGPHPLO-UHFFFAOYSA-N 207.258 1.228 0 40 BDAB COc1cc(C2=NCCO2)cc(OC)c1OC 1614802 WPZVHRCLDODCKQ-UHFFFAOYSA-N 237.255 1.489 0 40 BDAB NC(=O)c1cnc2sc3ccccc3n2c1=O 1643081 QDMCZXWTOWBPEG-UHFFFAOYSA-N 245.263 1.008 0 40 BDAB Nc1nc(N)nc(-c2cccc(Cl)c2)n1 1746586 QBLXLPLVBAYDMX-UHFFFAOYSA-N 221.651 1.356 0 40 BDAB O=C(O)[C@@H](O)c1cccc2ccccc12 2045038 AXSZGQWPAAHKDH-NSHDSACASA-N 202.209 1.958 0 40 BDAB [O-][n+]1cc(-c2ccc(F)cc2)[n+]([O-])c2c1CCC2 2254263 VWHOSROKGLYOOK-UHFFFAOYSA-N 246.241 1.248 0 40 BDAB CN1CCCNc2nc3ccccc3nc21 3374738 YJLITRCYCXZSDU-UHFFFAOYSA-N 214.272 1.882 0 40 BDAB C[C@H]([C@H](O)c1ccccc1)S(C)(=O)=O 54930722 PTOFZNXRDDIFKZ-SCZZXKLOSA-N 214.286 1.153 0 40 BDAB C[C@H](NC(=O)[C@H]1C[C@H]1C)c1ccccn1 28781521 DRURUCBMSHYDPG-UTLUCORTSA-N 204.273 1.915 0 40 BDAB O=c1[nH]c(O)nc2c(C(F)(F)F)cccc12 26894350 XVFUBOPZSVIZTK-UHFFFAOYSA-N 230.145 1.648 0 40 BDAB CCCN(C)Cc1nc2ccccc2c(=O)[nH]1 47717402 KTXUASOSOKOCSS-UHFFFAOYSA-N 231.299 1.765 0 40 BDAB CC(=O)c1ccc(C(=O)N2CCOCC2)s1 48237337 WQJWSFUBSOLUPU-UHFFFAOYSA-N 239.296 1.423 0 40 BDAB Cc1ccc(C)c(NC(=S)N(C)CCO)c1 13683973 SGDWEIUZIMCLCK-UHFFFAOYSA-N 238.356 1.924 0 40 BDAB C[C@@H](Nc1cn[nH]c(=O)n1)c1ccccc1 4370208 IDBAUXOHYUIHKO-MRVPVSSYSA-N 216.244 1.338 0 40 BDAB COC(=O)[C@@H](C)NC(=O)Nc1ccccc1C 5450913 DKOJJQLSMTVRIM-SECBINFHSA-N 236.271 1.678 0 40 BDAB Cn1nc(C(=O)O)cc1-c1ccc(F)cc1 6677790 ODPKQFCBBUCKGS-UHFFFAOYSA-N 220.203 1.924 0 40 BDAB in-vitro CNC[C@H](O)COc1cccc2ccccc12 4752133 HMWQSDBOCWOADU-LBPRGKRZSA-N 231.295 1.799 0 40 BDAB O=C(Nc1ccccc1F)c1cc[nH]n1 5687409 KCQZGQWNPCTREP-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB CCCC[C@H](CC)C(=O)N1CCNCC1 20481608 GATHXBFJVRUGRD-NSHDSACASA-N 212.337 1.635 0 40 BDAB O=S1(=O)CC[C@@H](NCc2ccc(F)cc2)C1 16741334 VRMKOSISKYDBML-LLVKDONJSA-N 243.303 1.102 0 40 BDAB CC(=O)Nc1n[nH]c(NCc2ccccc2)n1 17045804 YHEWSWBQMVBRCR-UHFFFAOYSA-N 231.259 1.375 0 40 BDAB COC(=O)CN(C1CC1)C1Cc2ccccc2C1 69600355 PURDCWWTYLPECA-UHFFFAOYSA-N 245.322 1.791 0 40 BDAB CC[C@@H]1C[C@@H](C(=O)Nc2cnccn2)CCO1 95944535 JYLVWLFSDXHLGR-VHSXEESVSA-N 235.287 1.620 0 40 BDAB O=C(N[C@@H]1CCc2ccc(F)cc21)c1cnn[nH]1 69812055 PJTNBFWPOYNYBX-SNVBAGLBSA-N 246.245 1.361 0 40 BDAB C[C@H](O)CN1CCN(CC2CCCCC2)CC1 69950524 ZEUCDYPLCZVJTE-ZDUSSCGKSA-N 240.391 1.565 0 40 BDAB O=C(Nc1nccs1)[C@H]1CCCNC1 19410763 PUAIYAJUDSEEDX-ZETCQYMHSA-N 211.290 1.081 0 40 BDAB in-vitro CO[C@@H]1CN[C@H](C(=O)Nc2ccc(C)nc2C)C1 94666109 WFLMOSHKTJUAQO-JQWIXIFHSA-N 249.314 1.014 0 40 BDAB Cn1ncnc1NC(=O)c1ccc2c(c1)CCO2 89741206 BDZAXPYRPGAAPX-UHFFFAOYSA-N 244.254 1.002 0 40 BDAB CCC1=C[C@H]2[C@@H](C1)C[C@@]2(CN)CC(=O)O 113907773 FTBQORVNHOIASH-NHCYSSNCSA-N 209.289 1.782 0 40 BDAB C[C@H](CC(=O)O)n1ccc(C(F)(F)F)n1 36915675 OWRBXDUQRMCGBL-RXMQYKEDSA-N 222.166 1.938 0 40 BDAB Cc1cc(C(=O)NCc2ccccc2)nn1C 28576584 XITOSRWUOOMELW-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB O=C(COc1ccc2c(c1)OCO2)C1CC1 68901531 KKTFOPFTPOQRKL-UHFFFAOYSA-N 220.224 1.773 0 40 BDAB O=C(Nc1ccccc1)c1nnn2ccccc12 3844528 FCCQVLVTAZYXBW-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB biogenic O=Cc1cccn1CC(=O)NC1CCCC1 33508767 MMCIRFFYHDWOMX-UHFFFAOYSA-N 220.272 1.359 0 40 BDAB COC(=O)c1ccc(C)c(NC(C)=O)c1 9749211 ZJJPSYCLPBWKBW-UHFFFAOYSA-N 207.229 1.740 0 40 BDAB FC(F)CNc1cnc(C2CCNCC2)cn1 72386920 JLDHYFHZZKDSLN-UHFFFAOYSA-N 242.273 1.621 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccc(OC)c1 217670054 LNISMTZZVFQDHO-CHWSQXEVSA-N 249.310 1.513 0 40 BDAB CC(C)NC(=O)[C@H](C)Oc1ccc(O)cc1 36896667 QZHSYLWUHSOFJG-VIFPVBQESA-N 223.272 1.684 0 40 BDAB CCO[C@@H](c1ccccc1)c1noc(CN)n1 72417712 BEXZDHWDOJGIGO-NSHDSACASA-N 233.271 1.654 0 40 BDAB COc1c(Br)cc(N)cc1C(=O)O 211892985 VNAAWYGYUHAOOJ-UHFFFAOYSA-N 246.060 1.738 0 40 BDAB COC(=O)N(C)CC(=O)Nc1ccc(C)cc1 40017339 VCDKSOZFWWEPRH-UHFFFAOYSA-N 236.271 1.632 0 40 BDAB NC(=O)[C@@H]1CCCN1CCCC1CCCC1 81671188 AJFDDEVIYRWVJV-LBPRGKRZSA-N 224.348 1.907 0 40 BDAB Cc1c(CO)nnn1-c1ccc(F)cc1 45892617 VPVRYPOVRXJJOK-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB CCOC(=O)CCn1cc2cc(C)cnc2n1 47476085 VWJPWOVEIHGXNR-UHFFFAOYSA-N 233.271 1.693 0 40 BDAB CCc1ccc(CN[C@@H](C(N)=O)C(C)(C)C)o1 195573582 WMQLFXDEATWYGN-NSHDSACASA-N 238.331 1.832 0 40 BDAB COC(=O)Cn1ccc(=O)c2cc(C)ccc21 40174717 FYDJQACYBURJDX-UHFFFAOYSA-N 231.251 1.483 0 40 BDAB C1CCC([C@H]2C[C@H]2NC2=NCCCN2)CC1 195530946 XVIACNPTRXUMFI-VXGBXAGGSA-N 221.348 1.894 0 40 BDAB CCN(CC)Cc1nc(C(C)(C)N)no1 43401967 YDLVEWWOCXACCB-UHFFFAOYSA-N 212.297 1.105 0 40 BDAB N=C(N)c1sccc1Br 84298011 FZKRMBUNXWYMLG-UHFFFAOYSA-N 205.080 1.795 0 40 BDAB COC(=O)C1(Oc2ccccc2OC)CC1 85393127 PVAQFOOCVZMKSZ-UHFFFAOYSA-N 222.240 1.780 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](O)C1(C)C 82370295 YAYZGFMHPAODEG-QMMMGPOBSA-N 215.293 1.767 0 40 BDAB O=C(NCc1nc(C(F)(F)F)no1)C1CC1 82275723 VVAKZRRHTXJHNW-UHFFFAOYSA-N 235.165 1.115 0 40 BDAB CN(C(=O)c1c(N)cnn1C)c1ccccc1 87871524 OUVZPSHGPAEVSR-UHFFFAOYSA-N 230.271 1.279 0 40 BDAB OC[C@@H](NCCN1CCCCC1)c1ccccc1 97049693 YWFHFNRELUHPNL-OAHLLOKOSA-N 248.370 1.796 0 40 BDAB CC(=O)Nc1nn(C(C)=O)c2ccccc12 96345509 UMTUPVAXYUZEMQ-UHFFFAOYSA-N 217.228 1.655 0 40 BDAB CC(C)c1nc2ccncc2n1C[C@H]1CO1 95096477 UQXWBEOJMFFDDQ-VIFPVBQESA-N 217.272 1.954 0 40 BDAB CCc1nc2cccc(F)c2n1CC(=O)O 98213744 DJNONNATLAOYAJ-UHFFFAOYSA-N 222.219 1.822 0 40 BDAB O=C(O)c1ccc2c(c1)C1(CCOCC1)CN2 91304707 CNNBNDRSNFMSKE-UHFFFAOYSA-N 233.267 1.859 0 40 BDAB O[C@H]1CCN([C@H]2CCOC2)[C@H]1Cc1ccccc1 96200370 YGNNPJYPCIQFKX-KKUMJFAQSA-N 247.338 1.453 0 40 BDAB O=C(CC[C@H]1CCOC1)Nc1cnccn1 97379885 BUKHJKYKABFFRQ-VIFPVBQESA-N 221.260 1.232 0 40 BDAB N[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@@H]12 242538743 JDVVYQROBUQBAO-RULNZFCNSA-N 209.211 1.691 0 40 BDAB CNCC1(CNC(=O)OC(C)(C)C)CC1 259155370 NDEAFIBPMOXTEK-UHFFFAOYSA-N 214.309 1.511 0 40 BDAB CC(C)n1nc(N)cc1C(=O)NC1CCCC1 258223399 XQPLGLGTQBJYOV-UHFFFAOYSA-N 236.319 1.719 0 40 BDAB COC(=O)c1ccc(C(=O)COC(C)=O)cc1 145398935 CECJUTNNLPJONZ-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB CCCNC(=O)c1c(N)cnn1CCC 685936283 OOKYUBHZOUWFJP-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB Cc1nc2ncc3c(n2n1)CC(C)(C)CC3=O 72373706 XFIJCAGDGZJJEO-UHFFFAOYSA-N 230.271 1.588 0 40 BDAB CCc1cc(C(=O)O)c2cnn(CC)c2n1 37288882 GBICIADKJYJGOW-UHFFFAOYSA-N 219.244 1.712 0 40 BDAB O=C(CO)OC(C(F)(F)F)C(F)(F)F 1083809178 SZMXPKGSVPEQFR-UHFFFAOYSA-N 226.072 1.015 0 40 BDAB COC(=O)[C@@](C)(NCc1ccccn1)C1CC1 92225537 LHRXCAYMMMCLDY-ZDUSSCGKSA-N 234.299 1.513 0 40 BDAB C[C@@H](CCn1cccn1)N[C@@H]1CCO[C@@H]1C 97234771 GZVGDQZSELVZSH-QJPTWQEYSA-N 223.320 1.429 0 40 BDAB CC(C)(C)NC(=O)N1CC[C@H](n2ccnn2)C1 206932974 FKJLQEBRDWAUFY-VIFPVBQESA-N 237.307 1.033 0 40 BDAB CCCCNC(=O)c1cn(CC(F)F)nc1N 1548919430 TVWCVDSNPZBLSX-UHFFFAOYSA-N 246.261 1.260 0 40 BDAB CC(=O)c1ccc(-n2cc(F)cn2)nc1 1857522886 RZSBWJWWGZZASY-UHFFFAOYSA-N 205.192 1.609 0 40 BDAB COC[C@@H](C)NC(=S)NC1CCCCC1 6329803 RJAQBZAFAYOANK-SECBINFHSA-N 230.377 1.818 0 40 BDAB CC(=O)N[C@](C)(C(C)=O)c1ccccc1 5712908 DXBXIMUPYLYVDU-GFCCVEGCSA-N 205.257 1.627 0 40 BDAB Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 17040529 IVICPTLSOMKNRU-UHFFFAOYSA-N 231.303 1.181 0 40 BDAB O=C1CC[C@@]2(c3ccc(F)cc3)NCCCN12 19947390 HRLKQWPKFDELHH-CYBMUJFWSA-N 234.274 1.594 0 40 BDAB CCNC(=O)[C@@H](C)Sc1nncs1 7180574 GRJIREPHFVELGW-RXMQYKEDSA-N 217.319 1.155 0 40 BDAB COc1cc2n[nH]c(C(=O)O)c2cc1OC 2547969 IWUGDDTXRWFNJY-UHFFFAOYSA-N 222.200 1.278 0 40 BDAB in-vitro Nc1nc2sc(C(=O)O)cc2s1 20134310 YQBNNXSTYCYBBA-UHFFFAOYSA-N 200.244 1.638 0 40 BDAB Nc1ccn(-c2ncccc2C(F)(F)F)n1 40516836 NJSHCZKFLAPAOW-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB in-vitro CCCNC(=O)NCC1(N)CCCCC1 41044049 XOPXVMVFEDDLGG-UHFFFAOYSA-N 213.325 1.357 0 40 BDAB COC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 41172241 JZQYKOKLGYLTDQ-NSHDSACASA-N 239.246 1.965 0 40 BDAB CN(C)CCNc1nc2ccccc2n1C 513011 FYNRPGBHAHGCBC-UHFFFAOYSA-N 218.304 1.547 0 40 BDAB Cc1csc(NC(=O)c2ccc[n+]([O-])c2)n1 22131149 QSKJAXIIIHHMKH-UHFFFAOYSA-N 235.268 1.337 0 40 BDAB CCNC(=O)Nc1cccc2c1N(C(C)=O)CC2 1502531 XQGFXBQHUGSEHG-UHFFFAOYSA-N 247.298 1.737 0 40 BDAB COc1ccc2c(c1)OC(C)(C)CNC2=O 160972 QYPIDESYIFBZDQ-UHFFFAOYSA-N 221.256 1.596 0 40 BDAB O=C1c2nccnc2C(=O)N1Cc1ccccc1 1428226 MKHXRMDMINTRMD-UHFFFAOYSA-N 239.234 1.273 0 40 BDAB COC[C@H](C)NC(=O)c1cc(Cl)c[nH]1 40480724 PNWVHYCUGNBOOV-LURJTMIESA-N 216.668 1.433 0 40 BDAB CN(C)c1nn2c(-c3ccccc3)nnc2s1 1659756 HFSDSKJGHFMDON-UHFFFAOYSA-N 245.311 1.919 0 40 BDAB CCCN(CCC)S(=O)(=O)CCC 1732383 LENLEUMMIHONNJ-UHFFFAOYSA-N 207.339 1.848 0 40 BDAB O=C(CN1CCNCC1)c1ccc(Cl)cc1 20394367 UUYIOXTUIFUBJF-UHFFFAOYSA-N 238.718 1.428 0 40 BDAB in-vitro CNC(=O)CCC(=O)Nc1ccc(F)cc1 3160581 CZZQKOZYHPSBCH-UHFFFAOYSA-N 224.235 1.290 0 40 BDAB CC1=NC(=O)[C@H](N=O)N1c1ccccc1 4798276 QNEABEVNADEFED-SECBINFHSA-N 203.201 1.544 0 40 BDAB CCn1cc(Cn2nc(C)c(N)c2C)c(C)n1 2537808 KSWRKTNLDBJSAP-UHFFFAOYSA-N 233.319 1.655 0 40 BDAB Cn1nccc1C(=O)Nc1cccc(C(=O)O)c1 2534237 MHTFCEMVYRGTMO-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB CCc1noc(COc2ccccc2C(N)=O)n1 29135054 IMYSLQKCMHGOJG-UHFFFAOYSA-N 247.254 1.310 0 40 BDAB CC(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21 36802645 FVJJKHMQRHXKHT-SNVBAGLBSA-N 239.296 1.041 0 40 BDAB CC(C)C(=O)NCc1nncn1-c1ccccc1 32923931 UFLMPJDSCLSGDP-UHFFFAOYSA-N 244.298 1.540 0 40 BDAB c1ccc(CN2C[C@@H]3CC[C@@H](C2)N3)cc1 100004287 QXMPIEOTDBYZDL-STQMWFEESA-N 202.301 1.623 0 40 BDAB CCn1cc(C(=O)OCC[C@H]2CCCO2)cn1 75094398 FEAMTSSRSBUXFL-LLVKDONJSA-N 238.287 1.629 0 40 BDAB COC(=O)c1cc(OC)c(OC(C)C)cc1N 22012767 BSYREQYBSSODKV-UHFFFAOYSA-N 239.271 1.851 0 40 BDAB CC(=O)NCc1nc2ccccc2s1 23424602 RQSUAVZMWULJIX-UHFFFAOYSA-N 206.270 1.932 0 40 BDAB in-vitro CCS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 18043971 CCPORZNPGXVMAI-DTORHVGOSA-N 205.323 1.314 0 40 BDAB COC(=O)C(C)(C)N1C[C@@H](C)O[C@H](C)C1 22123111 LUZYGXULZYWEBC-RKDXNWHRSA-N 215.293 1.047 0 40 BDAB NC1[C@H]2CSC[C@H]1CN(Cc1ccccc1)C2 100559200 VEMAEWHPXFLYLR-CHWSQXEVSA-N 248.395 1.809 0 40 BDAB Cc1ccc(Oc2ccc3nnnn3n2)c(C)c1 12903966 CLEQHCGWSHWIQQ-UHFFFAOYSA-N 241.254 1.928 0 40 BDAB CN(Cc1ccoc1)c1cc(Cl)nc(N)n1 48836981 IMKXHWZPOJZYJO-UHFFFAOYSA-N 238.678 1.942 0 40 BDAB O=C(O)C[C@@H]1CC(=O)Oc2ccccc21 3881818 ZDPBLVCNDJAERM-SSDOTTSWSA-N 206.197 1.554 0 40 BDAB biogenic C[C@@H](NC(=O)NC[C@@H]1CCCO1)c1cccnc1 13331911 GHESFEFPONFTSX-PWSUYJOCSA-N 249.314 1.621 0 40 BDAB C[C@@H](Cn1ccnc1)Nc1ncnc2[nH]cnc12 49236004 AACKOEPDXUYTLB-QMMMGPOBSA-N 243.274 1.050 0 40 BDAB CS(=O)(=O)NCCCc1cccc(F)c1 68939179 OGEQYFDIYPHXGJ-UHFFFAOYSA-N 231.292 1.308 0 40 BDAB CN(C)CC(=O)N1CCc2ccccc2C1 6169206 DFLLHIBMMXEFSM-UHFFFAOYSA-N 218.300 1.133 0 40 BDAB CNc1ccccc1C(=O)N1CCN(C)CC1 6228582 KDFHQCFIEZYULE-UHFFFAOYSA-N 233.315 1.116 0 40 BDAB COCCCNC(=O)[C@H](C)N(C)CC(C)C 65961570 XJDKLDNOKSLVSE-NSHDSACASA-N 230.352 1.115 0 40 BDAB COc1ccc(CNC(N)=S)cc1OC 15119279 OIZOYTUXTCEXRV-UHFFFAOYSA-N 226.301 1.037 0 40 BDAB in-vitro COC(=O)[C@H](NC(=O)/C=C/SC)C(C)(C)C 83089386 GUGUBHIQBBYXKC-UCUJLANTSA-N 245.344 1.567 0 40 BDAB C/C=C/C=C/C(=O)N1C[C@@H]2CCCN2C[C@@H]1C 71904565 VOZHTLGDLGETLF-LOYOYPRNSA-N 234.343 1.814 0 40 BDAB CC[C@H](O)[C@@H]1CCCCN1C(=O)NC1CC1 71908600 SOVOLJBDVLEHGB-QWRGUYRKSA-N 226.320 1.484 0 40 BDAB COC(=O)c1cc(-c2cccs2)n(C)n1 51330765 NAWTUIPWJPZDJY-UHFFFAOYSA-N 222.269 1.935 0 40 BDAB Fc1ccc2c(c1)[C@]1(CCC2)COCCN1 306145714 OHUIDCSGLLSJSX-ZDUSSCGKSA-N 221.275 1.977 0 40 BDAB c1cc(CSc2cn[nH]n2)c2c(c1)OCCO2 95411471 XMJFTZZWHAITJB-UHFFFAOYSA-N 249.295 1.868 0 40 BDAB O=C(O)c1ccc(N2CCn3ccnc3C2)s1 79052227 AIRCLDOUKULFRI-UHFFFAOYSA-N 249.295 1.663 0 40 BDAB Cc1cccc2c1N(C)C(=O)C[C@@]2(C)C(=O)O 62712425 LNBJVERKJVEOJR-CYBMUJFWSA-N 233.267 1.704 0 40 BDAB CCOP(=O)(CCN(C)C)OCC 1723483 LATBXDTUXXUDPI-UHFFFAOYSA-N 209.226 1.814 0 40 BDAB biogenic CC(C)[C@H](CC[C@H](C)C(=O)O)C(=O)O 3845744 PYGSKCQLRSKAOQ-YUMQZZPRSA-N 202.250 1.844 0 40 BDAB biogenic CC1CCN(CC(=O)Nc2cccnc2)CC1 75638760 YPYHVPVXKXURKV-UHFFFAOYSA-N 233.315 1.752 0 40 BDAB CC(C)[C@@H]([C@@H](CN)CO)N1CCCCC1 72210597 HLBGNVNRZIRRAK-RYUDHWBXSA-N 214.353 1.064 0 40 BDAB C/C(=C/C(=O)O)C(=O)Nc1ccc2c(c1)OCO2 31904100 PHFXABMKWYRDPN-DAXSKMNVSA-N 249.222 1.385 0 40 BDAB COc1coc(C(=O)NC2CCCC2)cc1=O 38516592 SGAAIKZFOLWFPN-UHFFFAOYSA-N 237.255 1.321 0 40 BDAB O[C@@H](Nc1ccccn1)c1cccnc1 39377214 KRYDIJGWLGVGCQ-LLVKDONJSA-N 201.229 1.580 0 40 BDAB O=Cc1c(Cl)ncnc1C(F)(F)F 75135664 ZSDWRARULAFTMV-UHFFFAOYSA-N 210.542 1.961 0 40 BDAB CCN(C)c1ncccc1[C@@H]1CCCN1C=O 72212763 DHYAKNDOKGULQB-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB C[C@@H](NS(=O)(=O)N(C)C)c1ccccc1F 27951958 UZQCPXPNOCEGOT-MRVPVSSYSA-N 246.307 1.283 0 40 BDAB Cc1ccc(C)c(C[C@@H](N)CC(=O)O)c1 74477486 KBORDPUZPVPSMS-LLVKDONJSA-N 207.273 1.648 0 40 BDAB Cc1ccnn1[C@@H](C)C(=O)NC1CCCC1 32610761 YYTBZPHTMJOPQO-JTQLQIEISA-N 221.304 1.811 0 40 BDAB C[C@@H](CC(=O)O)n1cnc2c1CCCC2 127262794 JNORHHODPCKIKM-QMMMGPOBSA-N 208.261 1.798 0 40 BDAB COC[C@H](OC)c1ccc(CC(=O)OC)cc1 72220183 FEXIGNXOTCYPOU-LBPRGKRZSA-N 238.283 1.736 0 40 BDAB Cc1cc(-c2nc(-c3ccccn3)no2)n(C)n1 72241207 FUEHNWQWCGEDCI-UHFFFAOYSA-N 241.254 1.841 0 40 BDAB COCC(=O)NCCSC1CCCCC1 224728515 AJWWEEJNYRMSRS-UHFFFAOYSA-N 231.361 1.815 0 40 BDAB N[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1 40434918 PMQZMAZMQPLHRI-SNVBAGLBSA-N 225.723 1.658 0 40 BDAB CCn1ncc(N)c1C(=O)NC1CCCC1 83745389 LVFZNTQGCWQPHG-UHFFFAOYSA-N 222.292 1.158 0 40 BDAB CCOC(=O)c1ccccc1OC1CCNCC1 42775519 PJJURVKXLBMKHE-UHFFFAOYSA-N 249.310 1.994 0 40 BDAB CCNC(=O)N1CCC(C2(C)OCCO2)CC1 84791048 VNZWEQBWWZHEPI-UHFFFAOYSA-N 242.319 1.191 0 40 BDAB NCc1ccc([C@H]2CCNC(=O)C2)cc1 199775856 WPHFTBVURBZULI-NSHDSACASA-N 204.273 1.139 0 40 BDAB Cc1noc(C)c1CCN(C)CCCCN 96523765 JAFSRBFBTDLCTB-UHFFFAOYSA-N 225.336 1.505 0 40 BDAB CNS(=O)(=O)c1cccc2ncccc12 98009332 NEFRACRMVJCLAP-UHFFFAOYSA-N 222.269 1.143 0 40 BDAB C[C@@H]1O[C@]1(C)C(=O)C1=NNC[C@H]1c1ccccc1 239402675 QZEOHVOTGGMHDI-CHIMOYNISA-N 244.294 1.476 0 40 BDAB O=C1CC[C@H]2[C@@H](CCN2Cc2cccs2)N1 96056437 WHSHBUZGQVUVBN-MNOVXSKESA-N 236.340 1.601 0 40 BDAB c1cc(NC2CCCC2)nc([C@H]2COCCN2)n1 96219687 JSVWVVOWOKOVLS-LLVKDONJSA-N 248.330 1.492 0 40 BDAB Cc1ccc(NC(=O)NC(C)(C)CO)s1 96454122 XMONSZSBEATFFD-UHFFFAOYSA-N 228.317 1.949 0 40 BDAB CN1CCC[C@@H]1CNCc1cccnc1 96511172 YBKZMBOJZAMGAS-GFCCVEGCSA-N 205.305 1.265 0 40 BDAB COC(=O)[C@@]12CC[C@@H]([C@H]1C(=O)O)C2(C)C 242522429 ISPPJDNULGQNAE-OKTBNZSVSA-N 212.245 1.296 0 40 BDAB CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cnccn1)C2 248375711 BJOIJRZFUFKINJ-WCQGTBRESA-N 247.298 1.116 0 40 BDAB C[C@H]1CCCCN1c1cc(C(=O)O)cnn1 257197990 PFPMGDMDFCMAQJ-QMMMGPOBSA-N 221.260 1.554 0 40 BDAB CCSCCCNC(=O)N[C@H]1CCSC1 253398628 GYDKBTCTSVURMG-VIFPVBQESA-N 248.417 1.934 0 40 BDAB CCc1nnc(SCC(C)C)n1N 20842981 JFLPZBVHQVWMCD-UHFFFAOYSA-N 200.311 1.302 0 40 BDAB O=C(NC1(C2CCC2)CCC1)C12CCN(CC1)C2 909917548 JFPCRUXMZHGRII-UHFFFAOYSA-N 248.370 1.921 0 40 BDAB CC[C@H](C)N(C1CC1)[C@H]1CNCC[C@@]1(C)O 685936324 QMSBJDKRCKCHIB-WCFLWFBJSA-N 226.364 1.362 0 40 BDAB COCCN(CCOC)C(=O)c1cccs1 47654292 QWHSQTZNMNURKH-UHFFFAOYSA-N 243.328 1.483 0 40 BDAB O=C(CO)OCC(F)(F)[C@@H](F)C(F)(F)F 1083809777 HTPHQMCBLMXYQO-SCSAIBSYSA-N 240.099 1.058 0 40 BDAB Cc1cc(C(=O)N2CCNCC2)ccc1F 57514753 XDJASKMNSXKESH-UHFFFAOYSA-N 222.263 1.180 0 40 BDAB CC(C)(C)OC(=O)NC[C@@]12CCNC[C@@H]1C2 83323418 ADRHJTXCZFRRQA-CABZTGNLSA-N 226.320 1.511 0 40 BDAB Nc1cc(CN2CCC=C(F)C2)ccn1 278866070 NTPJIAYKMKTYNK-UHFFFAOYSA-N 207.252 1.723 0 40 BDAB Cc1nn(C)c(C)c1CN(C)[C@@H]1CCSC1 96485536 XVJYYKITWGGLEN-LLVKDONJSA-N 239.388 1.974 0 40 BDAB CN(C)CCCN1C[C@H]2CC=CC[C@H]2C1 1682883 KSKOQEQIRRUHFO-BETUJISGSA-N 208.349 1.836 0 40 BDAB CCOC(CN)(OCC)c1ccncc1 1581469 RCUQGUNFLCTQFB-UHFFFAOYSA-N 210.277 1.266 0 40 BDAB in-vitro Cc1ccccc1C(=O)NC[C@H]1CCCNC1 19268931 VCHDTMSZOTUODZ-LBPRGKRZSA-N 232.327 1.724 0 40 BDAB Nc1ccc(NC(=O)c2ccco2)nc1 13564035 CQCFSEQXPVHYPS-UHFFFAOYSA-N 203.201 1.509 0 40 BDAB c1ccc(-c2nc(C3CCNCC3)no2)nc1 19402992 XBMIKUIWSZAOCU-UHFFFAOYSA-N 230.271 1.599 0 40 BDAB Cc1noc(C)c1-c1cc(C(=O)O)no1 167089613 XCTBZNGVQNFEFX-UHFFFAOYSA-N 208.173 1.645 0 40 BDAB Cc1cc(NC(=O)COC(=O)[C@@H]2C[C@@H]2C)no1 5693677 KFAIGTISSJDKPK-POYBYMJQSA-N 238.243 1.121 0 40 BDAB C[C@@H]1CC(=O)c2cc([N+](=O)[O-])cnc2C1 34292577 MINMDSXSMNZPIM-LURJTMIESA-N 206.201 1.755 0 40 BDAB O=C(c1ccco1)N1CC(Oc2cccnc2)C1 238955749 XXWQSVZQNTVQBN-UHFFFAOYSA-N 244.250 1.578 0 40 BDAB CC[C@H](C)NC(=O)CNC(=O)OC(C)(C)C 67125051 BWHQFRZSUMYFJT-QMMMGPOBSA-N 230.308 1.426 0 40 BDAB COc1ncccc1C(=O)N[C@H]1CCC[C@@H]1F 585297601 HEQKGKAWDCSADB-UWVGGRQHSA-N 238.262 1.711 0 40 BDAB C[C@@H](NS(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2 105731039 GBSFKWZWTAYJEA-XFWSIPNHSA-N 217.334 1.360 0 40 BDAB CCOC(=O)c1cn(-c2ccc(C)cc2)nn1 15829238 JTFQDRRMBVEOHD-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB CS(=O)(=O)NCc1cccc2ccccc12 36008 YQRVKNNRUHKQEU-UHFFFAOYSA-N 235.308 1.889 0 40 BDAB CCOC(=O)N1N=C(C)C[C@@]1(O)C(F)(F)F 108357 ZIFQAGXMTBCVNA-SSDOTTSWSA-N 240.181 1.475 0 40 BDAB Cc1cccc(N2C(=O)CS[C@H](C)C2=O)c1 1396976 NEPDXZCYJHNVFY-SECBINFHSA-N 235.308 1.990 0 40 BDAB Cc1sc(=S)n(CC(=O)O)c1C 1679177 RDZCYQUBLPJDDN-UHFFFAOYSA-N 203.288 1.981 0 40 BDAB CC(=O)CSc1nc2nccnc2[nH]1 1755153 YDTCZVDUANVACT-UHFFFAOYSA-N 208.246 1.034 0 40 BDAB Cc1cc(-c2nnc(N)o2)nn1C(C)C 56894742 BOSRRBUCCLOYFI-UHFFFAOYSA-N 207.237 1.405 0 40 BDAB in-vitro Cc1sc2ccccc2[n+]1CCCO 4713924 KOFXNNXHGMCHDF-UHFFFAOYSA-N 208.306 1.880 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H]2CN)ccc1F 107914993 VOYGFXCZPOLVIF-LLVKDONJSA-N 236.290 1.697 0 40 BDAB COc1ccccc1-c1cc(N)c(=O)[nH]n1 26420281 BJFDGUSAZRXCMF-UHFFFAOYSA-N 217.228 1.028 0 40 BDAB CC1=[N+](CCS(C)(=O)=O)[C@H](C)CCC1 4974999 CEDNCFYVPKDENL-SECBINFHSA-N 218.342 1.077 0 40 BDAB CCCSc1nnc(SCC(N)=O)s1 7358560 QOVVLKVLPWJLKH-UHFFFAOYSA-N 249.386 1.618 0 40 BDAB CNC(=O)c1ccc(-n2nc(C)cc2C)nc1 44918140 OIEIRVPQASMATM-UHFFFAOYSA-N 230.271 1.244 0 40 BDAB C=CC(=O)N1CCC[C@H]1c1cc(C)no1 37833278 SVOBDOBWXBSQMD-VIFPVBQESA-N 206.245 1.833 0 40 BDAB CC(C)c1cc([C@@H]2CCCN2CCN)no1 22763025 WINFACGXVKLRFG-NSHDSACASA-N 223.320 1.894 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@@H]1c1ccccc1 108314015 PDMGDLUPZXULNF-WDEREUQCSA-N 202.257 1.060 0 40 BDAB NNc1ncnc2c(-c3ccccc3)c[nH]c12 57519835 QFLVEEPLUTWLAD-UHFFFAOYSA-N 225.255 1.911 0 40 BDAB NC(=O)C1CCN(C(=O)C[C@@H]2C=CCC2)CC1 12861891 MZTDRHXMGRRVBF-SNVBAGLBSA-N 236.315 1.067 0 40 BDAB COCCn1c(S)nnc1-c1ccncc1 3628209 YEEXLQYXOMMAAJ-UHFFFAOYSA-N 236.300 1.275 0 40 BDAB CCCOC(=O)c1ccc(N2CCNC2=O)cc1 48867907 WCCGTWBECVTXKE-UHFFFAOYSA-N 248.282 1.783 0 40 BDAB C[C@H](NC(=O)C1CCCC1)C(=O)NC(C)(C)C 49428540 IASFPWPORIRLCS-VIFPVBQESA-N 240.347 1.596 0 40 BDAB C[C@H](N)C(=O)N1c2ccccc2C[C@H]1C 13566384 FNFYZMMJAMAITB-BDAKNGLRSA-N 204.273 1.311 0 40 BDAB O=C(Cc1ccc(Cl)cc1)Nc1ncn[nH]1 4384542 ABJIXICKGLYNQG-UHFFFAOYSA-N 236.662 1.639 0 40 BDAB CCCCCC(=O)OCCNC(=O)NCC 71898397 DWXVUTJIMAJRJQ-UHFFFAOYSA-N 230.308 1.429 0 40 BDAB O=C(OCCCn1ccccc1=O)c1ccoc1 71803645 FCWGGHBQLZUTHO-UHFFFAOYSA-N 247.250 1.688 0 40 BDAB COc1ccc([C@@H]2CC(=O)Nc3[nH]ncc32)cc1 15082802 DSVSLVDQCXZABI-JTQLQIEISA-N 243.266 1.892 0 40 BDAB O=c1[nH]c2ccccc2c(=O)n1C1CC1 15424677 RPDKLRIUOOJMKI-UHFFFAOYSA-N 202.213 1.025 0 40 BDAB Cc1ccc(Br)c(C=O)n1 95642410 WWZJZJNCDFQHHG-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB CN(C)c1ccccc1NC(=O)NCCCO 69433698 ZESOPWZSDVKJRT-UHFFFAOYSA-N 237.303 1.257 0 40 BDAB CCNC(=O)N1CCC[C@H](c2n[nH]c(C)n2)C1 96013231 LKKQZOHXRQGWNB-VIFPVBQESA-N 237.307 1.022 0 40 BDAB Cc1cc(C)cc(C[C@@H](C)NS(C)(=O)=O)c1 76062249 BHUCNDMPSAFPDZ-LLVKDONJSA-N 241.356 1.784 0 40 BDAB CN(C)C(=O)[C@H]1CCOc2ccccc21 76843312 LWORPMRCFAMDFP-JTQLQIEISA-N 205.257 1.641 0 40 BDAB Cc1ncncc1-c1nc(-c2ccccn2)no1 113708330 MZDIJTCVJMLXKT-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CC(C)(C)OC(=O)N1CCNC2(CSC2)C1 306145485 GPPRTUFCMSGHHD-UHFFFAOYSA-N 244.360 1.312 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1ccc(Cl)cc1 62712955 KQTBOFSBIPCKRX-PSASIEDQSA-N 211.648 1.609 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)c2cc(F)c(F)cc21 62712416 NFHFZOVRTMOCPQ-LURJTMIESA-N 241.193 1.500 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CC(N)=O 3845464 KLJGVUQYOSEUJV-RGNHYFCHSA-N 209.289 1.503 0 40 BDAB biogenic Cc1oc(C)c(C(=O)N2CCN(C)CC2)c1C 32820006 VEGOHXRDUDEBFD-UHFFFAOYSA-N 236.315 1.592 0 40 BDAB CCN[C@](C)(C(=O)O)c1cccc(F)c1 37181648 AQXZYEZQBSSRQJ-NSHDSACASA-N 211.236 1.735 0 40 BDAB CNC(=O)C[C@@H](c1ccccc1)[C@@H]1CCCN1 72208315 UHWOETRDJGJSHV-STQMWFEESA-N 232.327 1.658 0 40 BDAB CC[C@@H]1CO[C@@H](C)CN1CC(=O)N(CC)CC 44888967 UYJRIEJMJMSBQQ-NWDGAFQWSA-N 242.363 1.354 0 40 BDAB CCOc1cc(C(=O)N(C)CC2CC2)[nH]n1 72251247 ZVPCFUIEXRHVNT-UHFFFAOYSA-N 223.276 1.290 0 40 BDAB O[C@H](c1cccc(F)c1)C1CCNCC1 36075379 JSMWTFXOWGPUKR-LBPRGKRZSA-N 209.264 1.859 0 40 BDAB C[C@@H]1CN(C(=O)CCOc2ccccc2)CCO1 36076060 JGCAAHJCDVOKNV-GFCCVEGCSA-N 249.310 1.703 0 40 BDAB C[C@H](c1ccc(F)cc1)N(C(=O)CN)C1CC1 79421203 XYGUUUJMNWHOHC-SECBINFHSA-N 236.290 1.836 0 40 BDAB CCN(CCO)[C@H]1CCN(Cc2ccccc2)C1 79393504 NREMRULTNGFOCR-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB CC(C)(C(=O)O)S(=O)(=O)c1ccccc1 37934664 RRGYOOSZGPCVLQ-UHFFFAOYSA-N 228.269 1.324 0 40 BDAB O=[S@@](c1ccc(F)cc1)[C@H]1CCNC1 79438574 IRAOTQZJCAFVEL-IINYFYTJSA-N 213.277 1.295 0 40 BDAB Cc1cccnc1NC(=O)c1cc[n+]([O-])cc1 46085532 SENQCCOWKPDUHD-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2NC=C[C@@H]21 228931811 FHYMBTSBUBUOJC-BDAKNGLRSA-N 210.277 1.481 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1nc2ccccc2n1C 40465456 KTDYAJLGBVLDJM-VHSXEESVSA-N 243.310 1.846 0 40 BDAB Cc1nn(C)c2cnn(C(=O)c3ccccc3)c12 41123444 KKXOFJAMVUEHLE-UHFFFAOYSA-N 240.266 1.767 0 40 BDAB CCOC(=O)c1cc2cc(OC)ccc2[nH]c1=O 228908912 CDOXKTQEORECLA-UHFFFAOYSA-N 247.250 1.713 0 40 BDAB NCCCc1cccc2c1OC(F)(F)O2 44279887 BKVATAVFDKSOIV-UHFFFAOYSA-N 215.199 1.899 0 40 BDAB CCOC[C@H](C)OC(=O)c1cnc(C)nc1C 190744710 NBDRHQPABGKAJG-QMMMGPOBSA-N 238.287 1.675 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1ccccc1F 229561372 JATIYLSJUTVQKD-GWCFXTLKSA-N 223.291 1.729 0 40 BDAB COc1cccc2c1O[C@H](C)C(C(=O)O)=C2 95470834 VDHSVSWDZHWJAP-SSDOTTSWSA-N 220.224 1.944 0 40 BDAB N[C@@H]1CCN(Cc2cc(=O)oc3ccccc23)C1 96517064 RWPUKZFWDZZHCU-LLVKDONJSA-N 244.294 1.326 0 40 BDAB CN1CCN(Cc2cccc(S)c2)CC1 95738732 JAZWVKDDLLCHFU-UHFFFAOYSA-N 222.357 1.723 0 40 BDAB COC(=O)c1cccc(-c2cncn2C)c1 90513475 RWFXAZQKOWDYSW-UHFFFAOYSA-N 216.240 1.874 0 40 BDAB COC(=O)C(=O)c1cc(OC)cc(OC)c1 95740118 NOMNDYQMGDEWSK-UHFFFAOYSA-N 224.212 1.060 0 40 BDAB C[C@@H]([C@H](O)c1ccccc1F)S(C)(=O)=O 96519344 PGOPBADCOHMZBJ-XVKPBYJWSA-N 232.276 1.292 0 40 BDAB C[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@H](N)[C@@H]12 242687334 UFRGULWDRREEHF-SYHAXYEDSA-N 223.238 1.937 0 40 BDAB COCCN(C)Cc1noc(C2CC2)n1 53614081 DZDMULZVUQSUTG-UHFFFAOYSA-N 211.265 1.025 0 40 BDAB CC(=O)c1nn(C)c(C)c1Br 256052037 LRDGMDWVVIMCOT-UHFFFAOYSA-N 217.066 1.694 0 40 BDAB COC(=O)[C@@]12CCc3ccccc3[C@@H]1O2 261507714 LNWGRJIAEKQATG-CMPLNLGQSA-N 204.225 1.616 0 40 BDAB CC(C)Oc1cncc(C(=O)Nc2cnn[nH]2)c1 935596149 GIKOMRKPLNGBMQ-UHFFFAOYSA-N 247.258 1.239 0 40 BDAB CC(C)NC(=O)CSc1ccc(N)cc1 37182497 SGUXJVZMIKBMIX-UHFFFAOYSA-N 224.329 1.886 0 40 BDAB O=C(O)c1nn(-c2ccccc2F)cc1O 36721588 LMPBFXBZBGSBLT-UHFFFAOYSA-N 222.175 1.415 0 40 BDAB in-vitro O=C1COc2ccc(Br)cc2C1 83050474 VBRRRWJGQGGHLP-UHFFFAOYSA-N 227.057 1.953 0 40 BDAB CCN(CC)C(=O)CCc1c(C)nn(C)c1C 54188503 WEDYBMAODRXBDN-UHFFFAOYSA-N 237.347 1.838 0 40 BDAB O=C(CC1CCCC1)N1C[C@H]2[C@@H](O)CC[C@H]2C1 96054546 PBLRELSGQITFRI-XQQFMLRXSA-N 237.343 1.796 0 40 BDAB COc1cc(O)c2c(c1)O[C@H]1OCC[C@@H]21 6483554 YNPOSBONXFRQDW-WRWORJQWSA-N 208.213 1.623 0 40 BDAB in-vitro CCn1ccc([C@@H]2CCCN2CC(=O)O)n1 12397287 XLSFDDPUTFQHJM-JTQLQIEISA-N 223.276 1.125 0 40 BDAB CCOc1cc2c(cc1CNN)O[C@@H](C)C2 19263033 KRPAURPFXHRJNJ-QMMMGPOBSA-N 222.288 1.372 0 40 BDAB CC(=O)N1[C@H]2CC[C@@H]1c1cnc(C)nc1C2 19287463 OCNFKJPUKPVLRK-JOYOIKCWSA-N 217.272 1.393 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@H](C)N1 19366757 HTDQGGNOPNSEKT-RYUDHWBXSA-N 204.317 1.869 0 40 BDAB Cc1cccc(N2CCO[C@@H]([C@@H]3CCCO3)C2)n1 157954470 CCTMEHBSDNGDFJ-QWHCGFSZSA-N 248.326 1.774 0 40 BDAB CC(=O)c1c(O)cccc1OC[C@H](C)O 157776 XUCAYUZOQRDJRZ-ZETCQYMHSA-N 210.229 1.354 0 40 BDAB Cc1csc(C2CCN(CC(N)=O)CC2)n1 156777178 SDGWLHJQROCSRC-UHFFFAOYSA-N 239.344 1.116 0 40 BDAB CC(C)CNC(=O)CC1CCN(C)CC1 74920889 DYYZBNKXYKICJI-UHFFFAOYSA-N 212.337 1.491 0 40 BDAB COc1ccccc1N=c1ccc(C#N)n[nH]1 396956016 BYFYMQZXXYPYHH-UHFFFAOYSA-N 226.239 1.522 0 40 BDAB O=C(N[C@@H]1CCCN(C2CCCC2)C1)C1CC1 1257354207 AABOOBCCSNDDKM-GFCCVEGCSA-N 236.359 1.920 0 40 BDAB COc1ccc([C@H]2CNCCO2)cc1OC 11803063 CPYOKVZNTDIYDO-GFCCVEGCSA-N 223.272 1.365 0 40 BDAB Cc1ccc(C(=O)NCC(C)(C)N(C)C)o1 41297750 YQDDBNQHOAEBSU-UHFFFAOYSA-N 224.304 1.658 0 40 BDAB Nc1cc(-n2cnnn2)ccc1N1CCCCC1 20120425 ZNSIZNNEJZHGFJ-UHFFFAOYSA-N 244.302 1.235 0 40 BDAB c1ccc(CNCCN2CCCC2)cc1 20126974 OTNSRGGZKMDZHU-UHFFFAOYSA-N 204.317 1.872 0 40 BDAB in-vitro CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C 119486 QCHFTSOMWOSFHM-SCZZXKLOSA-N 208.261 1.162 0 40 BDAB biogenic,in-vitro CCOC(=O)c1cn(Cc2cccc(F)c2)nn1 40874204 KLEMWPURPNVNFK-UHFFFAOYSA-N 249.245 1.642 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@H](C)NC(C)=O 33019218 KQKNAYSEKNMBKD-GXSJLCMTSA-N 226.320 1.302 0 40 BDAB O=c1nc2n(c3c4c(sc13)CCC4)CCC2 522533 ZVQWGCNXRKYEIA-UHFFFAOYSA-N 232.308 1.893 0 40 BDAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(N)=O 517532 RODFWRRWTVZHGA-DGCLKSJQSA-N 245.326 1.681 0 40 BDAB biogenic Nc1cccc(C(=O)N2CCCC[C@@H]2CCO)c1 22214661 IRKAJYDEDQMVPD-CYBMUJFWSA-N 248.326 1.646 0 40 BDAB CSCC(=O)NC(=O)N[C@@H]1CCCC[C@H]1C 47895698 FBGQMKDSBOEKOF-RKDXNWHRSA-N 244.360 1.754 0 40 BDAB COn1c(C)c(C(C)=O)c2c3nonc3ccc21 87057 LLPFLKKMWXCXOS-UHFFFAOYSA-N 245.238 1.747 0 40 BDAB CN1C(=S)S[C@](C)(NO)C1(C)C 333363 UNGTUOMZLSDRFN-ZETCQYMHSA-N 206.336 1.424 0 40 BDAB CN(C)c1nc2cc(F)ccc2c(=O)o1 1402876 KMDOXGZLIVAMDX-UHFFFAOYSA-N 208.192 1.393 0 40 BDAB CCCCOC(=O)[C@@H](C)OC(=O)OCC 1599047 SQKAOOKVRRYCLT-MRVPVSSYSA-N 218.249 1.891 0 40 BDAB CSC(=O)NCCNC(=O)SC 1689563 LTFCRILAHHIGHP-UHFFFAOYSA-N 208.308 1.132 0 40 BDAB CC(C)CNc1ncnc2c1cnn2C 1577348 MEBHIPFIIIVWHL-UHFFFAOYSA-N 205.265 1.431 0 40 BDAB CCCNC(=O)Nc1ccccc1CC(=O)NC 44180101 QHFAYHNWLOLKSX-UHFFFAOYSA-N 249.314 1.507 0 40 BDAB CCN(CC)C(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4760321 ZJMFPXBXQHMRLY-RCWTZXSCSA-N 237.299 1.378 0 40 BDAB CN(C)C(=O)CCOc1ccc(N)cc1Cl 37897534 IAIBRLYLERAELR-UHFFFAOYSA-N 242.706 1.779 0 40 BDAB CC[C@H](Nc1ccc(OC)cc1OC)C(=O)O 8702770 ZYTXOEVHHBLNDH-VIFPVBQESA-N 239.271 1.979 0 40 BDAB Nc1ccc(F)c(N2C(=O)CCC2=O)c1 22218230 USLVGJSLMWRGQX-UHFFFAOYSA-N 208.192 1.061 0 40 BDAB in-vitro CC[C@H](Nc1ccccc1OC)C(=O)O 8702736 ODAKBAWUBJXZJQ-QMMMGPOBSA-N 209.245 1.970 0 40 BDAB Nc1ccc2c(c1)ncn2CCCCO 2027421 VQGIKPVTYFAATG-UHFFFAOYSA-N 205.261 1.391 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC(NCc1ccccn1)C2 102464652 XUHJBQSEWUKEAD-ZIAGYGMSSA-N 231.343 1.796 0 40 BDAB Cc1nonc1S(=O)(=O)c1ccccc1 26988206 XKGMRXSTBCVRPN-UHFFFAOYSA-N 224.241 1.211 0 40 BDAB CN1CCC(Nc2cccc(N)c2)CC1 36379612 HERSLVLGFZDVFD-UHFFFAOYSA-N 205.305 1.775 0 40 BDAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)c1nc(N)nnc12 100746619 MMESDULMBDZEAG-KGFZYKRKSA-N 204.277 1.629 0 40 BDAB Clc1ncnc2c1CN(CC1CC1)CC2 72221038 JVSFLRCQCUSFSN-UHFFFAOYSA-N 223.707 1.898 0 40 BDAB CC(=O)CC(=O)C(F)(F)C(F)(F)F 100321874 URZZSPYOFOTILI-UHFFFAOYSA-N 204.094 1.732 0 40 BDAB in-vitro NCC1CCN(C(=O)c2cccc(F)c2)CC1 20182489 RJLLQBOXXOOZGM-UHFFFAOYSA-N 236.290 1.637 0 40 BDAB COc1ccc(CCNC(=O)NC(C)C)cc1 48287385 BYMYLBPXCFMGPG-UHFFFAOYSA-N 236.315 1.945 0 40 BDAB CCCC[C@H](C)C(=O)N1C[C@@H](C)O[C@@H](CO)C1 302384377 NCNDHQRBXMDYHC-QJPTWQEYSA-N 243.347 1.421 0 40 BDAB Cc1nccn1-c1ccc(NC(=O)C2CC2)cn1 48824583 QFWVGOYPAZJDIK-UHFFFAOYSA-N 242.282 1.924 0 40 BDAB Cc1nc(O)cc(O)c1Br 39402289 DQXYHRZTZLKJCK-UHFFFAOYSA-N 204.023 1.564 0 40 BDAB Cc1cc(OCC(=O)NC2CCCCC2)no1 9512318 ZNILVZXPOVJUKJ-UHFFFAOYSA-N 238.287 1.811 0 40 BDAB CC[S@@](=O)CC(=O)N(C1CCCC1)C1CC1 95417702 MVCRYKXBAQSURS-INIZCTEOSA-N 243.372 1.689 0 40 BDAB Cc1noc(C)c1COc1ccccc1C(N)=O 5427766 UAGGTXASOJORGS-UHFFFAOYSA-N 246.266 1.969 0 40 BDAB OCc1cc(Cl)c(Cl)cc1CO 14628818 WSCRUXVCUXHCOW-UHFFFAOYSA-N 207.056 1.978 0 40 BDAB CC(=O)NCCc1csc(-c2ccccn2)n1 19942226 YFQSFSPVGINCMC-UHFFFAOYSA-N 247.323 1.884 0 40 BDAB CNCC(=O)N1C[C@@H](C)Oc2cc(C)ccc21 83909445 STAVZWZFOLFOPV-SNVBAGLBSA-N 234.299 1.328 0 40 BDAB c1ncc2c(n1)CN(C[C@H]1CCCCO1)CC2 69538691 QLVPAQIOBRANAC-GFCCVEGCSA-N 233.315 1.404 0 40 BDAB C[C@@H](O)[C@H]1CCCCN1C(=O)c1ccc[nH]1 82277561 IIUDEPFUIBPOMH-MWLCHTKSSA-N 222.288 1.390 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccoc1 97137066 GESNFWMOCLEEEL-SSDOTTSWSA-N 212.201 1.388 0 40 BDAB CN1C=CC=CC1=C1N=c2ccccc2=N1 409415744 MJACORQXBMRNRA-UHFFFAOYSA-N 209.252 1.124 0 40 BDAB COC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(C)(C)C 84636903 GELWZQVKCBYMRP-BDAKNGLRSA-N 229.320 1.736 0 40 BDAB Cc1occc1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 95961825 CMXSXPSQPVDFBT-BDAKNGLRSA-N 237.255 1.571 0 40 BDAB Cc1cc(=O)c(C(=O)N2CC[C@@H](C)C[C@H]2C)c[nH]1 89568418 BNYNMWWJXOEISO-MWLCHTKSSA-N 248.326 1.944 0 40 BDAB CCO[C@H]1C[C@@H](N(C)CCC(=O)NC)C1(C)C 89985609 HUZUOXIZTNCEQM-MNOVXSKESA-N 242.363 1.258 0 40 BDAB Cc1nonc1NC(=O)COCc1ccccc1 76279355 LRFXYTLGRTVOII-UHFFFAOYSA-N 247.254 1.533 0 40 BDAB C[C@@H](c1ccccc1)N1CC[C@@H]1C(=O)O 22015397 OASYHJXSVVGJIA-GXSJLCMTSA-N 205.257 1.907 0 40 BDAB CC(C)c1nc(CCN2CCCC2)n[nH]1 62719452 ORNSDRSBCDEZHI-UHFFFAOYSA-N 208.309 1.566 0 40 BDAB CCNCC(=O)Nc1c(C)ccc(O)c1C 30731121 YITCMQBVWIHTTA-UHFFFAOYSA-N 222.288 1.557 0 40 BDAB world Clc1ccc2nnc(COCC3CC3)n2n1 72221093 KGYDFRFXDKQFAG-UHFFFAOYSA-N 238.678 1.704 0 40 BDAB COc1ccc(CN2CCC(N)CC2)cc1F 36379497 DTKJIYJVOIPGOX-UHFFFAOYSA-N 238.306 1.757 0 40 BDAB CCOC(=O)C(F)(F)[S@@](=O)C(C)C 217578402 NVCRSLZNFSNTBH-ZDUSSCGKSA-N 214.233 1.299 0 40 BDAB NC(=O)C1(c2ccc(Br)cc2)CC1 37389936 WEBHXXBBDYMULJ-UHFFFAOYSA-N 240.100 1.966 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccc(N)nc1 72212355 XWBVRZVOIZYJJV-SNVBAGLBSA-N 205.261 1.347 0 40 BDAB NCc1cncn1Cc1c(F)cccc1F 76672678 GTPKXDLFNCROHO-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB CC(C)N(C)C[C@H]1CCCCN1CCO 79418500 OUVBLQVROAHJLI-GFCCVEGCSA-N 214.353 1.173 0 40 BDAB COc1cccc2c(=O)ccn(CC(C)=O)c12 40164142 BLIJLNJRADAMJI-UHFFFAOYSA-N 231.251 1.599 0 40 BDAB biogenic CCOCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 78680031 SFKBSHLRLKFMHB-MRVPVSSYSA-N 247.291 1.391 0 40 BDAB CNC(=O)CSc1cnnc2ccccc12 46087274 DUAHCBQNUZWVDE-UHFFFAOYSA-N 233.296 1.468 0 40 BDAB CCc1ccc(CN[C@H](C)C(=O)O)cc1 41689335 MYPXVUWKSKEXHA-SECBINFHSA-N 207.273 1.812 0 40 BDAB Cc1cc2nnn([C@@H](C)CO)c2cc1C 82238016 OVALSEQGHGYNES-VIFPVBQESA-N 205.261 1.601 0 40 BDAB Cc1ccoc1[C@H](O)C1(CN)CCOCC1 85395959 TUSZRUQWIZRKKB-NSHDSACASA-N 225.288 1.377 0 40 BDAB N[C@H](CC(=O)O)c1c(Cl)cncc1Cl 44217056 LJBNEMPXFPBBFI-ZCFIWIBFSA-N 235.070 1.863 0 40 BDAB c1cc(-n2cnnc2)ccc1N1CCCC1 226276080 SZJWVNKUHXJKAE-UHFFFAOYSA-N 214.272 1.868 0 40 BDAB COC(=O)CC(=O)[C@H](C)Cn1cc(Cl)cn1 48623102 UGUCOOVLZFQBHW-SSDOTTSWSA-N 244.678 1.305 0 40 BDAB O=C(O)[C@@H]1CNCC[C@H]1C1CCCCC1 82373242 VGUVASAGQLZOBL-WDEREUQCSA-N 211.305 1.877 0 40 BDAB O=C(Nc1ccc(Cl)cc1)c1cn[nH]n1 88353731 VDGWRRIVXRBGSV-UHFFFAOYSA-N 222.635 1.710 0 40 BDAB Cc1cn2c(CO)c(Cl)nc2s1 96191399 MECGOVUYTTXYCQ-UHFFFAOYSA-N 202.666 1.850 0 40 BDAB CCOC(=O)c1nc(N)sc1C(F)F 96529380 XRSRBTOOXNACIG-UHFFFAOYSA-N 222.216 1.840 0 40 BDAB C[C@H]1CC(C)(C)C[C@](CO)(NCC(=O)O)C1 237773908 LNLPYBMJIRSSFB-JOYOIKCWSA-N 229.320 1.238 0 40 BDAB CCN[C@@H]1C(C)=N[C@H]2C[C@@H](C(=O)OC)CC[C@H]21 96305878 PLYJHDWWKOTOCG-WHOHXGKFSA-N 238.331 1.397 0 40 BDAB CCC[C@H]1SCCN1C(=O)N1CCOCC1 96000315 PGIPSEJOYLOIDS-SNVBAGLBSA-N 244.360 1.614 0 40 BDAB COCc1nccc(-c2sc(N)nc2C)n1 95629750 YDUSOWTZDKTYJC-UHFFFAOYSA-N 236.300 1.637 0 40 BDAB COCc1noc(-c2cc3n(n2)CCCC3=O)n1 96511748 PVEVCUPOKDVGDJ-UHFFFAOYSA-N 248.242 1.056 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1cccs1 242575126 NSVKEPSAPPWVRX-BDAKNGLRSA-N 225.313 1.566 0 40 BDAB Cn1cc(SC2CC(C(=O)O)C2)cn1 256053230 QPBWGMHCLREJPP-UHFFFAOYSA-N 212.274 1.375 0 40 BDAB NC1(c2ccc(F)cc2)CC2(C1)OCCO2 642882638 XZOQSCXEYGDDGP-UHFFFAOYSA-N 223.247 1.517 0 40 BDAB Cc1c(Br)cnc2[nH]c(=N)[nH]c12 575436283 DFHJFDXFOXSJPE-UHFFFAOYSA-N 227.065 1.441 0 40 BDAB CC(C)Cn1ccc(-c2cc(C(=O)O)n[nH]2)n1 685937865 XTMPYSMEUDQOBG-UHFFFAOYSA-N 234.259 1.627 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2cccc(Cl)c2)C1 70052466 NYCRQMBHUIHOMY-JTQLQIEISA-N 238.718 1.647 0 40 BDAB CCOC(=O)c1cnc2cc(C=O)ccn12 953019260 KORBKSWMWOFMKO-UHFFFAOYSA-N 218.212 1.324 0 40 BDAB Brc1nccc(N2CCOCC2)n1 72192653 UZDUPAKZNUTNNE-UHFFFAOYSA-N 244.092 1.076 0 40 BDAB NCC(=O)c1ccc(OCC(F)(F)F)cc1 40544275 DFNCXENRXWVYNA-UHFFFAOYSA-N 233.189 1.769 0 40 BDAB CC(=O)NCCc1ccc(-c2cnn(C)c2)s1 1889098168 LZBRKSJVQFYFCC-UHFFFAOYSA-N 249.339 1.827 0 40 BDAB CCCNC(=O)[C@H](C)N1CCC(C)CC1 52635686 OVWPOWRGBGCWIR-NSHDSACASA-N 212.337 1.633 0 40 BDAB COC[C@H](C)NCCCOC[C@H]1CCCO1 53172628 WUPGOMGSIRFYKF-NWDGAFQWSA-N 231.336 1.197 0 40 BDAB Nc1ncc(Br)cc1/C=C/C(=O)O 12359532 TXDCYZZTLMEMBJ-OWOJBTEDSA-N 243.060 1.524 0 40 BDAB CCn1cc2c(C(F)(F)F)cc(=O)[nH]c2n1 12397840 BELJLHFOZBWZNO-UHFFFAOYSA-N 231.177 1.763 0 40 BDAB N[C@@H](Cc1c[nH]c2c(F)cc(F)cc12)C(=O)O 13542823 CGUGQOKZDNVVIL-VIFPVBQESA-N 240.209 1.401 0 40 BDAB C[C@@H](O)c1cn(-c2cc(F)ccc2F)nn1 163347308 UBZJNCMVMJRDRJ-ZCFIWIBFSA-N 225.198 1.599 0 40 BDAB O=C(Nc1cccc(F)c1)N1CCOCC1 3194685 CJRBLOUYWXBIHL-UHFFFAOYSA-N 224.235 1.690 0 40 BDAB NC(=O)COC(=O)c1ccc(F)cc1Cl 3265423 NVWDNJKTFPJHDE-UHFFFAOYSA-N 231.610 1.121 0 40 BDAB Cc1nsc(N2C[C@@H]3CCC[C@@]3(CO)C2)n1 1888844329 GZXRWKMOTQIBSV-ONGXEEELSA-N 239.344 1.445 0 40 BDAB CC(=O)Nc1cccc(C(=O)N2CCC2)c1 5422721 OMNZDBMDGBNYJY-UHFFFAOYSA-N 218.256 1.491 0 40 BDAB FC1(F)CCN(c2ncnc3cnccc23)C1 2087122257 WGSMLUDEXCSKRN-UHFFFAOYSA-N 236.225 1.870 0 40 BDAB COC[C@H](C)NC(=O)CN1CCCC[C@@H]1C 40465781 VQIYFJOAKKHWII-QWRGUYRKSA-N 228.336 1.012 0 40 BDAB NC(=O)c1ccc(C(=O)NC2CCCC2)cc1 32675805 WJAWKGBMJMSKII-UHFFFAOYSA-N 232.283 1.458 0 40 BDAB O=C(NC[C@H]1CCOC1)c1cc(C2CC2)[nH]n1 41367262 ANJSDVYIEBUQPM-MRVPVSSYSA-N 235.287 1.053 0 40 BDAB O=C(NCCn1ccnc1)c1cccc(F)c1 41816232 JDPNLLCNTLNJHF-UHFFFAOYSA-N 233.246 1.452 0 40 BDAB CC(=O)N1CCn2c1nc1ccccc12 196031 QFNWLBRZNUSEDA-UHFFFAOYSA-N 201.229 1.403 0 40 BDAB NC(=S)CCNC(=O)c1ccccc1 1627372 AXDMONXTMCNHMI-UHFFFAOYSA-N 208.286 1.093 0 40 BDAB CCC[C@H](O)[C@@](O)(C(=O)O)c1ccccc1 1717755 UJUFLKUJOFUMNC-CMPLNLGQSA-N 224.256 1.120 0 40 BDAB Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)s1 36623618 LOZJSRIYEKKEBN-SVRRBLITSA-N 229.326 1.845 0 40 BDAB Cc1cccc(NC(=O)CSCCO)n1 6968614 JXBZIVGEJBCBJA-UHFFFAOYSA-N 226.301 1.054 0 40 BDAB CNC(=S)N1CCn2c1nc1ccccc12 7359795 MIDKPXUIDCXJQQ-UHFFFAOYSA-N 232.312 1.361 0 40 BDAB NC(=O)NCc1ccccc1C(F)(F)F 59974845 BHAVXSUWVRFFED-UHFFFAOYSA-N 218.178 1.874 0 40 BDAB Cc1nnnn1Cc1c(F)cccc1Cl 96467739 RHIIOKUAOLRZCI-UHFFFAOYSA-N 226.642 1.822 0 40 BDAB O=C1NCCC[C@H]1NCc1ccccc1 50394581 SOCKNRAACONBPT-LLVKDONJSA-N 204.273 1.055 0 40 BDAB CC(=O)N1CCN(C)C[C@@H]1c1ccccc1 52851963 WXVKQTMTLLGYBJ-CYBMUJFWSA-N 218.300 1.522 0 40 BDAB CCOc1ccccc1CN(C)[C@H](C)C(=O)O 33465957 UDUZRDASCMCLFD-SNVBAGLBSA-N 237.299 1.990 0 40 BDAB OCCN1CCN(C2CCCCCCC2)CC1 22455851 XEFJIHRHXVUHOP-UHFFFAOYSA-N 240.391 1.709 0 40 BDAB Cc1ccc(NC(=O)c2cncc(O)c2)nc1 104428780 ZPRSJVXTCPLSKQ-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB CCCC12CNCC(CCC)(CNC1)C2=O 20102137 ZGBNJTORAPCVCQ-UHFFFAOYSA-N 224.348 1.335 0 40 BDAB CN(C)CCCNc1cc(Cl)ncn1 42784003 MHIXTTKAEOJKIV-UHFFFAOYSA-N 214.700 1.494 0 40 BDAB O=C(O)c1cc(N2CCNC2=O)c(F)cc1F 37592354 CAJCWBYKSVAUQC-UHFFFAOYSA-N 242.181 1.193 0 40 BDAB in-vitro O=C(Nc1nnn[nH]1)c1ccc(F)cc1Cl 3287156 POOXOJHDCIZPQA-UHFFFAOYSA-N 241.613 1.245 0 40 BDAB CCc1nnsc1C(=O)NCC(F)(F)F 48234423 YLGLMWMZUKJTLW-UHFFFAOYSA-N 239.222 1.393 0 40 BDAB COc1cccc(C(=O)N2CCC2)c1O 12973379 KRMNLXVKSAPCSP-UHFFFAOYSA-N 207.229 1.247 0 40 BDAB CCOC(=O)CN1C2=NCCN2c2ccccc21 4092573 ALIQXCBHUYFZNF-UHFFFAOYSA-N 245.282 1.246 0 40 BDAB CC(C)(C)OC(=O)N1CC([C@@H]2CCNC2)C1 91304848 BRSVASFRYDNVEP-SECBINFHSA-N 226.320 1.463 0 40 BDAB in-vitro COC(=O)c1cccc(Cn2cccn2)c1 6180040 DWRSIYURKMHQLF-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2ON=C(c3ccccc3)[C@@H]2C1 6222882 VSFAUFULKMAMRL-AXFHLTTASA-N 231.251 1.900 0 40 BDAB COc1cccc(NC2=CC(=O)OC2)c1 65336656 LUORIJMDTOOFBN-UHFFFAOYSA-N 205.213 1.548 0 40 BDAB C[C@H]1COCCN1C[C@H](O)c1ccccc1F 69490790 BYBHCYOEAHWITC-GWCFXTLKSA-N 239.290 1.580 0 40 BDAB Cc1ccccc1NC(=O)c1ccc(=O)[nH]n1 5251622 SHOJPGJAJPWJBN-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(C2CC2)C1 70242732 WKCSKIYHILVMNJ-SNVBAGLBSA-N 244.294 1.636 0 40 BDAB COc1ccc2ccccc2c1[S@](N)=O 5527394 LTJGMXUFCBHURK-HNNXBMFYSA-N 221.281 1.830 0 40 BDAB CC(C)OC(=O)[C@H](C)NC(=O)C1CCC1 66150453 NSBPFDWVXZFTKW-QMMMGPOBSA-N 213.277 1.243 0 40 BDAB CC(C)OCCN[C@@H](C)[C@H](C)n1cccn1 69632224 MTUSFQZZHYOOJT-RYUDHWBXSA-N 225.336 1.847 0 40 BDAB CCOc1ccc(Nc2nc(=O)c(C)n[nH]2)cc1 8741271 PYRQJPNMIZKEKZ-UHFFFAOYSA-N 246.270 1.616 0 40 BDAB OCCNC1CCN(Cc2ccccc2)CC1 8731132 KXSSEEPLNUNWMD-UHFFFAOYSA-N 234.343 1.233 0 40 BDAB COCCOc1ncc(Br)cn1 82663841 OTNCKNIATISMHD-UHFFFAOYSA-N 233.065 1.264 0 40 BDAB C[C@H]1CC[C@H](C(N)=O)CN1CCc1ccccc1 71897061 ROGFJQVUPABKGE-JSGCOSHPSA-N 246.354 1.815 0 40 BDAB COc1ccc([C@@H]2CCN(CC(=O)O)C2)cc1 77370578 MRJOQYYLIXWMIQ-LLVKDONJSA-N 235.283 1.569 0 40 BDAB Cc1cccc([C@H]2CCCN2C(=O)CN)c1C 83932534 KIUKGRUGYWXFOF-CYBMUJFWSA-N 232.327 1.926 0 40 BDAB C[C@@H](O)CNC(=O)c1ccc2ccccc2n1 9846129 RCTFDUOAVIWBNL-SECBINFHSA-N 230.267 1.345 0 40 BDAB O=C(NCCCNc1ccccc1)c1cocn1 97001760 LXPRCURACGIADC-UHFFFAOYSA-N 245.282 1.907 0 40 BDAB C[C@@]1(C(=O)Nc2ncccc2O)CCCO1 97085060 PWKVMIAIAVAIGN-NSHDSACASA-N 222.244 1.295 0 40 BDAB CCOC(CN1CCO[C@@H](C)[C@@H]1C)OCC 97161669 PONWXVYXUCWJPQ-QWRGUYRKSA-N 231.336 1.495 0 40 BDAB O=C1Nc2ccc(F)cc2C12CCNCC2 98213799 JNJZHRUOAQWSEA-UHFFFAOYSA-N 220.247 1.399 0 40 BDAB Cc1cncc(C(=O)N2CCCC[C@H]2[C@H](C)N)c1 88451657 SVXRDWYDYFGPLD-AAEUAGOBSA-N 247.342 1.732 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)C1CCCC1 95970250 NTAJUWOCSXOETM-GFCCVEGCSA-N 227.304 1.936 0 40 BDAB CON(C)C(=O)NCCc1ncc(C)s1 95942795 OZWRTUHSBYEOOS-UHFFFAOYSA-N 229.305 1.197 0 40 BDAB OCc1cc(O)ccc1Br 89064983 AEMFITZCDVUFNN-UHFFFAOYSA-N 203.035 1.647 0 40 BDAB COc1ccc([C@@](C)(C(=O)O)N(C)C)cc1 37357903 XNZTXCNZGNIBDP-LBPRGKRZSA-N 223.272 1.557 0 40 BDAB biogenic Cc1ccc2c(c1)CC[C@@]21COCCN1 306145467 GAKWBNMOAPWBQT-CYBMUJFWSA-N 203.285 1.756 0 40 BDAB NCCS(=O)(=O)Cc1cccc(Cl)c1 36720668 POTCPDFTTSFCML-UHFFFAOYSA-N 233.720 1.214 0 40 BDAB CC[C@H]1CN[C@H](CC)CN1C(=S)S 31637070 GAZRRSIMSQJBBA-SFYZADRCSA-N 218.391 1.664 0 40 BDAB Nc1cc(=O)[nH]c(-c2ccc(F)cc2)n1 35660397 LYBAXLQQMNIVLC-UHFFFAOYSA-N 205.192 1.158 0 40 BDAB COCC(=O)N1CCC[C@H](c2ccccn2)C1 72381763 LMZZDDWKHDQJFO-NSHDSACASA-N 234.299 1.434 0 40 BDAB C[C@H](c1nccs1)N(C(=O)CN)C1CC1 79436254 CRVSIOGQYHTTNA-SSDOTTSWSA-N 225.317 1.154 0 40 BDAB OC[C@H](c1ccc(F)cc1F)N1CCOCC1 70452790 FZNJXEBKGXEVRL-GFCCVEGCSA-N 243.253 1.330 0 40 BDAB COc1ccccc1[C@H](CO)N1CCOCC1 70453114 ABHOCSFUKQYRNZ-LBPRGKRZSA-N 237.299 1.061 0 40 BDAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)O)[C@@H]2C(=O)O 218260901 VBJQVDLAQWAGAK-DADVEIPYSA-N 212.245 1.598 0 40 BDAB CC[C@H](C)CC(=O)N1CC[C@@](F)(C(=O)OC)C1 225631567 BVRDBKYRKGXQQL-CABZTGNLSA-N 245.294 1.536 0 40 BDAB Nc1c(Br)ccc(F)c1C(=O)O 87619823 HJDCTDZGTGANJF-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB Cc1n[nH]c2c(Br)n[nH]c12 225791074 DYWOWWVBXBCCDY-UHFFFAOYSA-N 201.027 1.357 0 40 BDAB O=C1CCN(C2CC2)c2ncccc2N1 86160176 CXTQETFEOPSTAB-UHFFFAOYSA-N 203.245 1.393 0 40 BDAB Cc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)O)o1 85394954 QCGYKLWBGADXKX-RCOVLWMOSA-N 210.185 1.277 0 40 BDAB CC(C)n1cc([C@@H]2NCC23CCOCC3)cn1 521399160 FPLVEWDGWDXLEF-LBPRGKRZSA-N 235.331 1.905 0 40 BDAB CN1C[C@H](c2ccccc2)[C@@H](C(=O)NC2CC2)C1 226751653 RBQPCKGABHTGPA-KGLIPLIRSA-N 244.338 1.610 0 40 BDAB Nc1ccc([C@H]2CNC(=O)C2)cc1C(F)(F)F 199778727 QNOIYVXTLWSCFZ-SSDOTTSWSA-N 244.216 1.891 0 40 BDAB NNc1c(F)c(F)c(C(=O)O)c(F)c1F 199742580 WICVXGXEOPQRIT-UHFFFAOYSA-N 224.113 1.227 0 40 BDAB Cn1ccc2ccc(C(=O)O)cc2c1=O 95628782 NYEDTYXCCFHQCD-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB NC1CCN(c2cc3c(nn2)CCCCC3)CC1 96516140 DEFAGRSRFUEPFM-UHFFFAOYSA-N 246.358 1.673 0 40 BDAB CCO[C@@H]1CCN(C(=O)C(C)C)[C@H]2CCO[C@@H]21 96218250 PIEGLJOHSUCAQD-TUAOUCFPSA-N 241.331 1.437 0 40 BDAB Cn1c(S(=O)(=O)O)nc2cc(Cl)ccc21 95532049 REOZIKDDISMPQP-UHFFFAOYSA-N 246.675 1.473 0 40 BDAB O=C(O)[C@@H]1C[C@H](O)C[C@H](C(F)(F)F)C1 242547639 KPAITHZVKSRLMT-JKUQZMGJSA-N 212.167 1.411 0 40 BDAB CSc1nccc(N[C@H]2CC[C@H](O)CC2)n1 242581731 ODFSDGGAZHZORF-KYZUINATSA-N 239.344 1.914 0 40 BDAB CC(C)N1[C@H]2CC[C@H]1CN(c1cnccn1)CC2 252485988 CBUHPQOSBOTVCX-STQMWFEESA-N 246.358 1.928 0 40 BDAB O=C(O)C1=C(c2ccc(F)c(F)c2)COC1=O 252481687 CQJKAGFIOWWILW-UHFFFAOYSA-N 240.161 1.360 0 40 BDAB Cc1ccc(OCCC(=O)N(C)C)cc1 1720995 QKVINGIKTCJYCN-UHFFFAOYSA-N 207.273 1.852 0 40 BDAB CC(C)(C)n1nnnc1-c1cccnc1O 685938244 MWIUVDLVZWQTRG-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB C[C@]1(c2ccc(F)cc2Cl)NC(=O)NC1=O 57218638 URVCIFICNABJMP-SNVBAGLBSA-N 242.637 1.534 0 40 BDAB in-vitro O=C(OCc1nnc(C2CC2)o1)C1CCC1 63506106 HFNWGUYPKQBLMR-UHFFFAOYSA-N 222.244 1.790 0 40 BDAB CCn1cc(C(=O)NCc2ccc(F)cc2)cn1 1002703 JRTRCSIVSIKKCQ-UHFFFAOYSA-N 247.273 1.972 0 40 BDAB CN(C)C[C@@H](O)CNC[C@H]1CCCC(C)(C)C1 95973155 IAMGDXXNAFVQHI-STQMWFEESA-N 242.407 1.715 0 40 BDAB Cn1cc(C(=O)O)c2ncnc(Cl)c21 238543138 MHIQMFSTQBOMJE-UHFFFAOYSA-N 211.608 1.320 0 40 BDAB CCCCN(C)C(=O)c1cn(CCF)nc1N 1548919229 KTISPBKIWZJAHR-UHFFFAOYSA-N 242.298 1.307 0 40 BDAB COC1CCN(c2ccnc(C)n2)CC1 266163942 OLMABHCJYXEFSC-UHFFFAOYSA-N 207.277 1.400 0 40 BDAB Cc1ccc(C(=O)NCC(=O)N(C)C)c(C)c1 12875307 JJXMWSGQARWPAC-UHFFFAOYSA-N 234.299 1.121 0 40 BDAB COC(=O)N[C@@H]1C[C@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 5046479 IUVLTZHVTWTPNI-KAMPLNKDSA-N 205.257 1.719 0 40 BDAB CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=O 5733347 MAABSLSPCZJVDH-SECBINFHSA-N 223.659 1.812 0 40 BDAB COCCNC(=S)NC1CCCC1 13818359 CUIUBGNXCNAPLV-UHFFFAOYSA-N 202.323 1.040 0 40 BDAB CNCCC1CCN(Cc2cccnc2)CC1 15424025 XUHDADWPUKASPI-UHFFFAOYSA-N 233.359 1.903 0 40 BDAB Cc1cccc(Nc2nc(N)nc(N)c2N)c1 15884425 RJRQAMCBMCHQAN-UHFFFAOYSA-N 230.275 1.275 0 40 BDAB CCN1C(=O)N/C(=C/c2cccn2CC)C1=O 8091011 VKBNVCRNISTTLB-CSKARUKUSA-N 233.271 1.421 0 40 BDAB Cc1ccccc1CCNc1nc(=O)[nH]nc1C 5009565 GOKWPSJMSJCKEG-UHFFFAOYSA-N 244.298 1.436 0 40 BDAB CNC(=S)Nc1ccc(Cl)nc1 34492478 ZURLSHWEBJKVMM-UHFFFAOYSA-N 201.682 1.651 0 40 BDAB in-vitro CN1CCN(c2ccc(C(F)(F)F)nc2)CC1 147356492 JWPUOBIJBCEQME-UHFFFAOYSA-N 245.248 1.852 0 40 BDAB C[C@@H](NC(=O)c1cccnc1)c1ccncc1 27405049 YCFSXVAZFZPYIR-SNVBAGLBSA-N 227.267 1.968 0 40 BDAB Fc1ccc(CN[C@H]2COC[C@H]2F)c(F)c1 585158517 FMYFBMWIHXQUKZ-MNOVXSKESA-N 231.217 1.791 0 40 BDAB Cc1cc(OC[C@H]2CCCNC2)ccn1 229585177 QWVKESNVGCUAPL-NSHDSACASA-N 206.289 1.768 0 40 BDAB Cc1cnc(C(=O)N[C@@H]2CCC[C@@H]2F)cn1 335657754 TUTXEPORCCWQGR-DTWKUNHWSA-N 223.251 1.405 0 40 BDAB Cc1cccc(-c2n[nH]c(SCC(N)=O)n2)c1 6556997 JCFUIQTYGGSXFV-UHFFFAOYSA-N 248.311 1.358 0 40 BDAB CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1 106939005 FPFVHQZOSARFLC-AJBSGBCOSA-N 230.304 1.662 0 40 BDAB biogenic,in-vitro O=C(Nc1ccc(F)cc1)[C@H]1COCCO1 40088329 IGHBFYGPEWBUMC-SNVBAGLBSA-N 225.219 1.180 0 40 BDAB CSC(c1ccc(O)cc1)=[N+]1CCOCC1 339192 RXNMPGODQYSQKO-UHFFFAOYSA-O 238.332 1.545 0 40 BDAB O=C1OCc2ccc(NC(=O)C3CC3)cc21 884359 RTLHNZVDJGSAMU-UHFFFAOYSA-N 217.224 1.706 0 40 BDAB C[C@](O)(C(N)=O)c1cc(Cl)ccc1Cl 1702073 DZJWYJCSFUQLJT-SECBINFHSA-N 234.082 1.686 0 40 BDAB O=C(O)CC[C@H](C(=O)O)c1ccccc1 1716905 GOEBEEJCYYXSFT-VIFPVBQESA-N 208.213 1.720 0 40 BDAB CC[C@H]1CN(C(=O)c2ccc(NC)nc2)CCO1 50754429 IEZDRUUGVQJLKE-NSHDSACASA-N 249.314 1.374 0 40 BDAB COC(=O)c1ccc(C(=O)NC(C)C)s1 31549746 KKJPAUTYCINSDZ-UHFFFAOYSA-N 227.285 1.673 0 40 BDAB Cc1ncsc1C(=O)N1CCO[C@H](C)C1 40529837 ABNRFCMUKHEPOO-SSDOTTSWSA-N 226.301 1.312 0 40 BDAB COc1ccccc1[C@H](N)c1noc(C)n1 36762205 IHRMLUPHMMGILL-JTQLQIEISA-N 219.244 1.435 0 40 BDAB in-vitro COc1ccc(CC(N)=S)cc1OC 2540613 NUJVMJMQHGZBDK-UHFFFAOYSA-N 211.286 1.532 0 40 BDAB in-vitro C[C@H](c1ccccc1)[C@H]1CC(=O)N(C)C1=O 100231757 RRUFUWREHWOCAK-MWLCHTKSSA-N 217.268 1.795 0 40 BDAB N[C@H](CC(=O)O)c1ccc(Cl)nc1 2530049 CISKLWKYACVMGK-ZCFIWIBFSA-N 200.625 1.210 0 40 BDAB CC[C@@H](CNC(=O)c1cnccn1)N1CCCC1 32653701 MZKLHWUJEMGEBM-NSHDSACASA-N 248.330 1.081 0 40 BDAB O=C(O)CS[C@@H](C(=O)O)c1ccccc1 8649498 AIUNWFBYULOSRS-SECBINFHSA-N 226.253 1.630 0 40 BDAB CC(=S)N/C=C\c1nc2ccccc2[nH]c1=O 8665160 SFWHYIDTYDYBCW-SREVYHEPSA-N 245.307 1.831 0 40 BDAB Cc1ccc(-c2nc(CCN)no2)cc1 8729367 VSVAJFMJCOJEII-UHFFFAOYSA-N 203.245 1.546 0 40 BDAB CC(=O)Nc1nnc(Cc2ccc(F)cc2)o1 8920948 LBYPPAMQQYWMQE-UHFFFAOYSA-N 235.218 1.758 0 40 BDAB CC[C@@H](C)[C@H](N)CN(C)C1CCN(C)CC1 20073300 WOLISEURCOIINU-DGCLKSJQSA-N 227.396 1.386 0 40 BDAB COc1ccc(C[C@@](C)(CN)C(=O)O)cc1 11979514 YWDSVGRVBRXTSD-LBPRGKRZSA-N 223.272 1.287 0 40 BDAB CC(=O)NCC(=O)N1CCCc2ccccc21 41428348 MAVFMMQDLLYOQP-UHFFFAOYSA-N 232.283 1.102 0 40 BDAB CCOc1ccc(CN(CC)CC(=O)O)cc1 33465970 FSQRZNUQSVOAQK-UHFFFAOYSA-N 237.299 1.992 0 40 BDAB Cc1cc(C)cc(C(=O)NC2CCNCC2)c1 22211893 XPSWFUQWOQDXFF-UHFFFAOYSA-N 232.327 1.785 0 40 BDAB CN1CCC(N(C)C[C@@H](N)c2ccccc2)CC1 22212993 SSBICFQKMDXFBD-OAHLLOKOSA-N 247.386 1.712 0 40 BDAB COc1ccc(CNC2CCNCC2)cc1F 67802662 NZQYOTZLNYTRSV-UHFFFAOYSA-N 238.306 1.676 0 40 BDAB CNC[C@H](O)COc1ccc2ccccc2c1 873739 HLHFHHPIYHTRLK-ZDUSSCGKSA-N 231.295 1.799 0 40 BDAB Cc1ccccc1CC(=O)NCC[C@@H]1CCNC1 104361936 OTRVVGDMRWLSJM-ZDUSSCGKSA-N 246.354 1.653 0 40 BDAB CCc1nnc(CN2CCC[C@H](C)C2)o1 54114947 JPTVCJDAJBUHQE-VIFPVBQESA-N 209.293 1.864 0 40 BDAB Cc1ncsc1C(=O)N1C[C@@H](C)OC[C@H]1C 46745892 WZKZXPGFBFKVSX-HTQZYQBOSA-N 240.328 1.701 0 40 BDAB CC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O 100129081 BJCFFXXCSGAJQW-CYBMUJFWSA-N 231.295 1.667 0 40 BDAB CCOC(=O)[C@H](CC)n1ccc(C(=O)OC)n1 12395893 VFMNAGLGPSBVET-VIFPVBQESA-N 240.259 1.184 0 40 BDAB Cn1c(CCCN)nc2cc(F)ccc21 37439298 NEIQHVRGCJSGLH-UHFFFAOYSA-N 207.252 1.604 0 40 BDAB CNC(=S)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102971870 YUXXYTLPJKIVSN-JLIMGVALSA-N 212.362 1.905 0 40 BDAB CCn1ncc(C(=O)CC(=O)C(F)(F)F)c1C 100497223 YSVSWZMNAQQWNZ-UHFFFAOYSA-N 248.204 1.916 0 40 BDAB c1cncc(OC[C@@]23CCC[C@@H]2CNC3)c1 306142834 XLYQOLCCXNLUJH-YPMHNXCESA-N 218.300 1.850 0 40 BDAB CC(C)NC(=O)c1cn(-c2ccc(F)cc2)nn1 57511444 WQPNANKDWLBROX-UHFFFAOYSA-N 248.261 1.545 0 40 BDAB COCCNS(=O)(=O)c1ccc(F)cc1C 1891047 XNDXNXQZVYHZHQ-UHFFFAOYSA-N 247.291 1.059 0 40 BDAB COCCN1CCC[C@@H]1c1cc(C)on1 44591040 OHDGYORNCNYCQJ-LLVKDONJSA-N 210.277 1.766 0 40 BDAB Cc1snnc1C(=O)NCc1ccncc1 28576025 LUHCCORNDMZVEL-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB O=C(NCCN1CCCCCC1)c1ccccn1 58390622 NQVQLOWWUCIRFP-UHFFFAOYSA-N 247.342 1.687 0 40 BDAB O=c1cc(Cl)nc2n1CCCS2 2274484 WOIAVFLOMGHLJW-UHFFFAOYSA-N 202.666 1.393 0 40 BDAB CO[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 48333436 WWRSZEGKQFITCC-QMMMGPOBSA-N 236.271 1.618 0 40 BDAB O=C(O)CN1CC2(CCCCC2)CC1=O 90694953 NGZHPMFLQDBHTQ-UHFFFAOYSA-N 211.261 1.254 0 40 BDAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C1CC1 7702943 FIMXIBZIQAXRNS-MRVPVSSYSA-N 243.303 1.903 0 40 BDAB Cc1nn(C)c(=O)n1-c1ccc(Cl)cc1 4072940 YNQQKMBICQHZMJ-UHFFFAOYSA-N 223.663 1.533 0 40 BDAB Cc1nn(CC(C)C)c(C)c1CC(=O)NC1CC1 7952989 JKGYVSGAAQTREL-UHFFFAOYSA-N 249.358 1.977 0 40 BDAB CS(=O)(=O)C[C@H](O)c1c(F)cccc1F 70190905 UQXXFEKBZDMBAK-QMMMGPOBSA-N 236.239 1.043 0 40 BDAB O=c1[nH]c(NCc2ccccc2)nc2c1CCC2 5075218 VJLBYLLJMJWOFC-UHFFFAOYSA-N 241.294 1.871 0 40 BDAB CCCCC(=O)Nc1nnnn1CCC 4670749 QIKHIDKUJVCERN-UHFFFAOYSA-N 211.269 1.212 0 40 BDAB CCc1nc(CCNC(=O)NOC)sc1C 83820163 CXSAEFTTZUZUSK-UHFFFAOYSA-N 243.332 1.417 0 40 BDAB Cc1cccc(C(=O)N2CCO[C@H](C)C2)c1O 19837551 QIXOYWLHKUPQJX-SNVBAGLBSA-N 235.283 1.562 0 40 BDAB CCOC(=O)[C@@H]1CCN1Cc1ccccc1 62710196 MDWJXMWPDZPGEC-LBPRGKRZSA-N 219.284 1.824 0 40 BDAB CCCCCN1CC(=O)N[C@H]1c1cc[nH]n1 97235782 DXIMIINDJATAED-LLVKDONJSA-N 222.292 1.030 0 40 BDAB C[C@@H]1CC[C@@H](COC(=O)c2ccccn2)O1 89922893 BIFYSXVEYAGCGO-ZJUUUORDSA-N 221.256 1.806 0 40 BDAB Cn1cnc2cc(Br)ccc2c1=O 72627125 IFLDEWORNSLMPE-UHFFFAOYSA-N 239.072 1.696 0 40 BDAB in-vitro C[C@@H]1C[C@H]1NC(=O)N(C)C[C@@H]1CCCCO1 84688875 DNWNEXIYULMCSM-OUAUKWLOSA-N 226.320 1.605 0 40 BDAB C[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCOC1 95427604 CJFDNTXCBCOABD-ZYHUDNBSSA-N 249.310 1.476 0 40 BDAB COC(=O)c1ccc(-n2cnc(C)c2)c(OC)n1 95921731 PWFBGUZQQMGJRT-UHFFFAOYSA-N 247.254 1.371 0 40 BDAB CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CO 60150128 JOSHOXKNFUGGDA-UWVGGRQHSA-N 245.319 1.251 0 40 BDAB in-vitro O=C([C@H]1Cc2cc(F)ccc2O1)N1CCCC1 76938593 UNBYBFSCDIRJBG-GFCCVEGCSA-N 235.258 1.752 0 40 BDAB C[C@]12CCC(=O)N1Cc1ccccc1N2 9937085 VZZCSSUDWYPEDN-GFCCVEGCSA-N 202.257 1.951 0 40 BDAB biogenic Cc1cc(NC(=O)[C@H](C)S[C@@H](C)CO)on1 79096558 MRUANHJVMZRXIE-YUMQZZPRSA-N 244.316 1.424 0 40 BDAB CC(C)Cn1ccc([C@H]2CCCN2CCN)n1 22763164 GYRUHFBWVQELPH-CYBMUJFWSA-N 236.363 1.635 0 40 BDAB CCCNc1ncc(CNCCCOC)cn1 62717719 BERIKDIGGAZUAP-UHFFFAOYSA-N 238.335 1.425 0 40 BDAB CCn1ccnc(Br)c1=O 61767250 XNOCNMYULGAXGV-UHFFFAOYSA-N 203.039 1.026 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=N)N 66055341 VTJULCNKQLRXFZ-PWSUYJOCSA-N 217.316 1.690 0 40 BDAB COC(=O)[C@@H](C)CO[C@@H]1CCCCO1 34100893 LDQFGTRJWJHKMF-DTWKUNHWSA-N 202.250 1.339 0 40 BDAB CCOC(=O)c1c[nH]c(=O)nc1-c1ccccc1 34483872 RAGYYZDMZFSPMH-UHFFFAOYSA-N 244.250 1.614 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CCCO1 39091327 TUTGTZBYOSJTAL-QMMMGPOBSA-N 201.266 1.690 0 40 BDAB COC(=O)CC[C@@]1(OC)CC[C@@H](OC)O1 217480177 ZYGXMEBLDCUMTB-UWVGGRQHSA-N 218.249 1.065 0 40 BDAB CC(=O)OCC/C=C/C(=O)OC(C)(C)C 83261322 VOHGFAFGMZYHON-FNORWQNLSA-N 214.261 1.838 0 40 BDAB COc1ccc(N2C(=O)CC[C@H]2O)cc1 196375088 URHJFFYTBVXQDX-SNVBAGLBSA-N 207.229 1.140 0 40 BDAB COC(=O)c1cc(Br)c(OC)o1 85395533 JLTTVWANLUKBOB-UHFFFAOYSA-N 235.033 1.837 0 40 BDAB CCOC(=O)[C@H]1CS[C@@H](c2ccco2)N1 98072840 VLLJFQQDSAQOFZ-APPZFPTMSA-N 227.285 1.546 0 40 BDAB O=C(CO)c1cccc(OC(F)(F)F)c1 238689398 QCIUJSXJSYGJMB-UHFFFAOYSA-N 220.146 1.760 0 40 BDAB CC[C@@H]([C@@H](N)c1ccc(F)cc1)S(C)(=O)=O 96524889 VXEIIGMVROFLPI-QWRGUYRKSA-N 245.319 1.649 0 40 BDAB C[C@H](O)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238855884 TVHFAMBAPYXUCM-QEYWKRMJSA-N 227.304 1.623 0 40 BDAB COc1ccc(C2=NOC3(CCNCC3)N2)cc1 96517307 AKFXECHDUWXXFZ-UHFFFAOYSA-N 247.298 1.056 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccc(C)cc1 96510014 VSEKBZWCEISSBS-LLVKDONJSA-N 228.313 1.463 0 40 BDAB O=C(NC1CC1)N1CCC[C@]2(CCCCN2)C1 96047405 FXGCGYXVQJQRSA-CYBMUJFWSA-N 237.347 1.467 0 40 BDAB Cc1cccc(C(=O)[C@H](C)S(C)(=O)=O)c1 96517998 QEOZGRVMCDPKKF-VIFPVBQESA-N 226.297 1.611 0 40 BDAB CNC(=O)Cc1noc(CC2CCCC2)n1 96469644 WIGRICBLFKCHPB-UHFFFAOYSA-N 223.276 1.091 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@H]2CO)cc1 242547834 KUYYGVJYJPSSMR-WCQYABFASA-N 221.300 1.333 0 40 BDAB CSc1nccc(Sc2cn[nH]n2)n1 20031512 GFTUIJFTYHHQHL-UHFFFAOYSA-N 225.302 1.468 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1sccc1C 396830340 RHBJKDNSPWPFRO-DTWKUNHWSA-N 225.313 1.533 0 40 BDAB Cn1nnc2c(F)cc(Br)cc21 725343377 OJHOMOSZHWQBJE-UHFFFAOYSA-N 230.040 1.870 0 40 BDAB CCCCNC(=O)c1c(N)cnn1CCC 685936300 PEWVOZZUJLSXCP-UHFFFAOYSA-N 224.308 1.405 0 40 BDAB CC[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 42102768 DWTZXHUSNBLTLW-SNVBAGLBSA-N 245.330 1.990 0 40 BDAB CNC(=S)Nc1ccc(N(C)C(C)=O)cc1 13813724 WOKGDPYVPLZXGQ-UHFFFAOYSA-N 237.328 1.586 0 40 BDAB CN(C)C(=O)c1cccc(N2CCOC2=O)c1 44966920 BXPXNYLTOSRNRT-UHFFFAOYSA-N 234.255 1.345 0 40 BDAB O=C(O)Cc1coc(-c2ccccc2)n1 49563542 GHGUBEHGXLMGTM-UHFFFAOYSA-N 203.197 1.969 0 40 BDAB in-vitro CCC[C@@H](Nc1ccnc(C)n1)C(=O)O 54935208 BQTFFIRSUDBWLU-MRVPVSSYSA-N 209.249 1.450 0 40 BDAB Cc1cc(C(=O)N(C)Cc2ccccn2)[nH]n1 57229674 MECSJZJQSQNDPD-UHFFFAOYSA-N 230.271 1.385 0 40 BDAB C[C@H]1NCCC[C@@H]1NC(=O)c1ccccc1 85727085 WMBYWJVOFMWFNQ-PWSUYJOCSA-N 218.300 1.557 0 40 BDAB O=C1CN(C(=O)c2ccoc2)[C@H]2CCCC[C@@H]2N1 89885114 NOCBDHHZJIXUFR-QWRGUYRKSA-N 248.282 1.163 0 40 BDAB Cc1ccc(F)c(CNCC[S@](C)=O)c1 95398052 HZONWTSSTAHCFQ-OAHLLOKOSA-N 229.320 1.602 0 40 BDAB C[N+]1=C(/C=C\Nc2ccccc2)OCC1 402555 JYEMCYGNCBHJJL-UHFFFAOYSA-O 203.265 1.683 0 40 BDAB O=c1[nH]c2cccc(OC(F)(F)F)c2c(=O)o1 21982317 QRULSPXFEMNUJI-UHFFFAOYSA-N 247.128 1.380 0 40 BDAB CN1CCC2(CC1)CNC(=O)c1ccccc1O2 19588442 PTPBBURYWFMTKP-UHFFFAOYSA-N 246.310 1.273 0 40 BDAB CN1CCN(C(=O)C(Cl)(Cl)Cl)CC1 19823635 DQJKPTFVHDMACZ-UHFFFAOYSA-N 245.537 1.131 0 40 BDAB COc1ccccc1[C@@H](N)c1nnc(C)o1 19729521 IKQZZAWAXTZWPQ-SNVBAGLBSA-N 219.244 1.435 0 40 BDAB in-vitro Cc1nccc(NC2CN(c3ccccn3)C2)n1 1889089341 WHXVAQAZWIJULG-UHFFFAOYSA-N 241.298 1.481 0 40 BDAB Cc1cccc(C(=O)NC[C@@H]2CCCO2)n1 32909054 JDEJTVIALBARPZ-JTQLQIEISA-N 220.272 1.299 0 40 BDAB C[C@H](c1ccccn1)N(C)S(C)(=O)=O 68346802 WKEMABZOAQQOHA-MRVPVSSYSA-N 214.290 1.034 0 40 BDAB c1ccc(-c2onc3c2CNCC3)cc1 19723226 WBALBTFYIVCQJJ-UHFFFAOYSA-N 200.241 1.987 0 40 BDAB OC[C@H]1CNCC[C@@H]1c1ccc(F)cc1 2512940 IBOPBHBOBJYXTD-ZYHUDNBSSA-N 209.264 1.511 0 40 BDAB CON(C)C(=O)[C@H]1Oc2ccccc2O[C@@H]1C 36392846 YUPSWMUXCKSMPJ-KCJUWKMLSA-N 237.255 1.235 0 40 BDAB Cc1noc(C)c1S(=O)(=O)N1CCCCC1 111911 NJOBYSGFFTWWDK-UHFFFAOYSA-N 244.316 1.466 0 40 BDAB CS(=O)(=O)Oc1ncc(Cl)cc1Cl 1702834 ONPPFTPDRUQHKC-UHFFFAOYSA-N 242.083 1.727 0 40 BDAB COC(=O)[C@H]1CCC(=O)N1Cc1cccs1 1610152 KSVNHRPWRKORDB-SECBINFHSA-N 239.296 1.412 0 40 BDAB Cc1cc(C(=O)C(=O)O)c(C)n1-c1cnccn1 4109959 WKTSVTZBZUBCMU-UHFFFAOYSA-N 245.238 1.151 0 40 BDAB Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1C 4370992 JMKOBHKJCUJFTH-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB COc1ccc([C@H](C)NCCO)cc1OC 4476037 UQCQYMRNXYGRGR-VIFPVBQESA-N 225.288 1.347 0 40 BDAB CCC[C@H](C)[C@@H]1S[C@@H](CC)C(=O)NC1=O 4897564 CYXCIDXCMKRIHJ-CIUDSAMLSA-N 229.345 1.959 0 40 BDAB CC(=O)Nc1ccccc1N1CCN(C)CC1 6707771 XPGZMQJLQLHJGR-UHFFFAOYSA-N 233.315 1.397 0 40 BDAB O=C1[C@H]2[C@H]3C(=O)[C@@H]4[C@@H]5C=C[C@@H]6C5C5[C@@H]([C@H]2[C@H]3[C@@H]54)[C@H]16 104289137 OAKLDALJSOSMRF-OSGSTRAVSA-N 238.286 1.170 0 40 BDAB Cc1nn(CCCCO)c(C)c1Cl 50587468 DTSMZFXOBWJEGV-UHFFFAOYSA-N 202.685 1.926 0 40 BDAB CCO[C@H]1CCN(c2nc(N)cs2)C1 103695302 VIGNPLKGOJEYMB-ZETCQYMHSA-N 213.306 1.341 0 40 BDAB Cc1cc(CN(C)c2ccc3nccn3n2)no1 91429259 PPSDNLSYQYXRMG-UHFFFAOYSA-N 243.270 1.662 0 40 BDAB COc1ccccc1NC(=O)c1nn(C)cc1N 820312 LNXCZWGGSXTYBC-UHFFFAOYSA-N 246.270 1.263 0 40 BDAB Cn1cnc2c1NC[C@@H](C(F)(F)F)C2 110751016 GLORIRWQDFZSPP-YFKPBYRVSA-N 205.183 1.567 0 40 BDAB CC[C@H](C)NC(=O)c1cnn2c(C)cc(C)nc12 820968 XGAIHVVNCLYSFC-QMMMGPOBSA-N 246.314 1.874 0 40 BDAB Cc1nc2c(n1CC(=O)O)C[C@H]1[C@H]2C1(C)C 103586007 WSELKQVBCBLZJE-OIBJUYFYSA-N 220.272 1.572 0 40 BDAB O=C1CC2(CCCC2)C(=O)N1[C@@H]1CCCNC1 35280500 WRBHNCZNGVKSBU-SNVBAGLBSA-N 236.315 1.058 0 40 BDAB in-vitro CCNC(=O)c1ccccc1NC(C)=O 1705985 VYIYUHCXBHRIFG-UHFFFAOYSA-N 206.245 1.395 0 40 BDAB CNc1oc(C)nc1P(=O)(OC)OC 1815402 ZQDSCBACQHTBQY-UHFFFAOYSA-N 220.165 1.136 0 40 BDAB O=C(O)c1ccc(Cl)c([S@@](=O)O)c1 3529769 XTBFOJKVQGWRSR-UHFFFAOYSA-N 220.633 1.619 0 40 BDAB Cn1cc(NC(=O)c2cccc(F)c2)ccc1=O 48746236 HGQAGYGKHFEEBL-UHFFFAOYSA-N 246.241 1.777 0 40 BDAB CC(=O)NCC1(c2ccc(F)cc2)CC1 38591073 DRZAYKLWRNZEDA-UHFFFAOYSA-N 207.248 1.993 0 40 BDAB CCOC(=O)c1c2ccccc2nn1C 3880915 ANRAWGDDLJAFET-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB CCOC(=O)Cc1c(C(=O)O)[nH]c2ccccc12 4105998 KQSJKIFUOUFTQO-UHFFFAOYSA-N 247.250 1.972 0 40 BDAB CCOC(=O)c1ccc(N2CCC(O)CC2)cc1 39271877 UQULYDYHMOUQQK-UHFFFAOYSA-N 249.310 1.824 0 40 BDAB C[C@@H](O)CNC(=O)Nc1ccc(Cl)cc1 6036574 XTEAOBDLYYKDDW-SSDOTTSWSA-N 228.679 1.842 0 40 BDAB CC(C)CCC(=O)N1CCCC[C@@H]1CC(N)=O 69530482 OINZRNJFWWHRFC-LLVKDONJSA-N 240.347 1.679 0 40 BDAB CCCc1nnc(NC(=O)COCC)s1 4510448 KYUGODZKZSCDDR-UHFFFAOYSA-N 229.305 1.466 0 40 BDAB OC[C@@H](O)CN[C@H]1CCCc2ccccc21 6535921 FDPXMOAOGJCTDU-AAEUAGOBSA-N 221.300 1.007 0 40 BDAB Cc1nc2c(oc3ccccc32)c(=O)[nH]1 18142887 ZWANSHDGQGBAEW-UHFFFAOYSA-N 200.197 1.978 0 40 BDAB C[C@@H]1CCC[C@@H](N2CN=C(NC#N)NC2)[C@@H]1C 19329647 KBRVFFZMPAKAAL-GMTAPVOTSA-N 235.335 1.058 0 40 BDAB CC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 9115550 JIGAJAXVPYMJEG-MRVPVSSYSA-N 236.193 1.149 0 40 BDAB C[C@H](CO)SCc1nnc(-c2ccco2)o1 76065405 JIXWJEHJVIWYOE-SSDOTTSWSA-N 240.284 1.944 0 40 BDAB CCn1nc(C)c(/C=C/c2nccc(=O)[nH]2)c1C 95419037 ZBHREAREGDZHRR-AATRIKPKSA-N 244.298 1.774 0 40 BDAB COc1cccc2c1OCC21CCNCC1 98213568 QPCSESQEUIYERF-UHFFFAOYSA-N 219.284 1.709 0 40 BDAB Cc1nc(N)c2c(n1)C[C@H](c1ccco1)CC2=O 408712667 GAXKZRCUEVUDDD-QMMMGPOBSA-N 243.266 1.873 0 40 BDAB CCOC[C@H]1CNCc2cnn(CC3CC3)c21 306133986 NBARMUVXRGVIQG-GFCCVEGCSA-N 235.331 1.516 0 40 BDAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(N)=O 61679948 WKBANPITMMOAIK-SECBINFHSA-N 219.284 1.818 0 40 BDAB Cc1cccc2c1NC(=O)C[C@H]2C(=O)O 62712353 XMFDQHLRNFZYNG-MRVPVSSYSA-N 205.213 1.505 0 40 BDAB COCCNC(=O)N1CCc2ccccc21 36179358 HKCPHEVXYDRVCZ-UHFFFAOYSA-N 220.272 1.405 0 40 BDAB O=C(O)c1cc2ccccc2ccc1=O 32192633 PEWJUZRAGPYODJ-UHFFFAOYSA-N 200.193 1.898 0 40 BDAB CCn1nc(C)c(NC(=O)[C@@H]2CCCO2)c1C 32610748 QYQRGVNUYCMVSI-JTQLQIEISA-N 237.303 1.637 0 40 BDAB Clc1cnc(N[C@H]2CCCNC2)nc1 72202993 XLMBRFUUUMUICY-QMMMGPOBSA-N 212.684 1.294 0 40 BDAB NC(=O)[C@H](N)c1cccc(C(F)(F)F)c1 37460217 SYUMSYFGKUVKCP-SSDOTTSWSA-N 218.178 1.191 0 40 BDAB Fc1ccc2[nH]cc(CN3CCNCC3)c2c1 34616718 PFOFHPUVOGVDPE-UHFFFAOYSA-N 233.290 1.712 0 40 BDAB C[C@H](N[C@@H](c1ccccc1)C1CCC1)C(N)=O 78516435 RGYMAUIWAGBNCR-GWCFXTLKSA-N 232.327 1.991 0 40 BDAB CCOCCN1C[C@H](O)C[C@@H]1C(C)C 217883841 SYFIHBZJMLYIOZ-GHMZBOCLSA-N 201.310 1.114 0 40 BDAB CCCC[C@H](NCc1cnc(C)nc1)C(=O)O 218758126 MHWOTSAWPNPDFM-NSHDSACASA-N 237.303 1.518 0 40 BDAB CNC(=O)C(=O)Nc1ccccc1C(C)(C)C 42646505 XWUNNUKBQGTFGO-UHFFFAOYSA-N 234.299 1.669 0 40 BDAB CCc1ccc(Oc2[nH]nnc2C(=O)O)cc1 225809993 CRFVCMJMWOYLRT-UHFFFAOYSA-N 233.227 1.858 0 40 BDAB CC(=O)Nc1cnn(C[C@H]2CCCO2)c1 48702345 FHZUDPYLYJXKKA-SNVBAGLBSA-N 209.249 1.021 0 40 BDAB CCOc1cc(-c2nc(COC)n[nH]2)ccc1O 85384613 RYYCXXXENOSNFS-UHFFFAOYSA-N 249.270 1.722 0 40 BDAB CN1N[C@](C)(c2ccc(Cl)cc2)NC1=S 225342302 RSFVJHUPUFCYTO-SNVBAGLBSA-N 241.747 1.837 0 40 BDAB Nc1ccc(Cl)c(C(=O)NCCC(=O)O)c1 48513474 HRBKWDZTFGVLID-UHFFFAOYSA-N 242.662 1.127 0 40 BDAB O=Cc1nc(CO)ccc1OCc1ccccc1 83300763 KBSOOQZDVIODTK-UHFFFAOYSA-N 243.262 1.965 0 40 BDAB CCOC(=O)[C@@H](C)[S@@](=O)c1cccc(F)c1 87112203 DIWMVFOEINFNCP-BCTVWOGZSA-N 244.287 1.885 0 40 BDAB CCC(=O)Nc1cnc2ccccc2n1 84718703 LDIKLDSKBJMACA-UHFFFAOYSA-N 201.229 1.978 0 40 BDAB Cc1cnc(C(=O)N2CC=CCC2)cn1 95466089 BPAVMWDFOLSKQK-UHFFFAOYSA-N 203.245 1.187 0 40 BDAB CC(C)S(=O)(=O)N(C)C(=O)c1cccs1 98016318 WCDFPAJWZPPTGP-UHFFFAOYSA-N 247.341 1.558 0 40 BDAB c1ncn2c1CNC[C@@H]2COCC1CCCC1 247845272 MJFNTAAACMWZTH-CYBMUJFWSA-N 235.331 1.734 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cscn1)C2 247971139 UNVACPUPDISWDW-FXBDTBDDSA-N 238.312 1.393 0 40 BDAB CCN1CC[C@@H](N)[C@@H](Cc2ccccc2)C1 242495888 GROOQHFRWPFWFN-UONOGXRCSA-N 218.344 1.898 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1cccs1 259739547 RWIPGVSQZWLLSB-JGVFFNPUSA-N 211.286 1.224 0 40 BDAB CCC1=NN(C[C@H]2CCSC2)C(=O)C1 634629584 XNWZAPTXMNYLNF-MRVPVSSYSA-N 212.318 1.738 0 40 BDAB c1nc(C2CCC2)cc(N2CCOCC2)n1 575606614 NKLULUSYYZLCHE-UHFFFAOYSA-N 219.288 1.581 0 40 BDAB CC[C@@H](COC)NC(=O)OC(C)(C)C 66327962 DZQBOXFQDSCNRZ-QMMMGPOBSA-N 203.282 1.936 0 40 BDAB in-vitro CCOCCN1CCN(CCC(C)C)CC1 69627691 QZJWEQFGTVYPGI-UHFFFAOYSA-N 228.380 1.687 0 40 BDAB CCOC(=O)[C@@H](C)C(OCC)OCC 2036297 OWPLJDFJJDEKQA-MRVPVSSYSA-N 204.266 1.585 0 40 BDAB CCN(CC)CCC[C@@H](C)NCCCN 2042698 ZAHSEHDQGJUREZ-GFCCVEGCSA-N 215.385 1.435 0 40 BDAB O[C@@H](C1CC1)[C@@H]1CN(Cc2ccccc2)CCO1 100480048 MIXKOCBGTXYXIY-GJZGRUSLSA-N 247.338 1.658 0 40 BDAB CN1C(=O)C(C)(C)c2cnc(Cl)cc21 606301631 SBMQJHIIQHMWNR-UHFFFAOYSA-N 210.664 1.989 0 40 BDAB CN1CC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]21 378448017 BHQQNCJJLHBONO-MNOVXSKESA-N 240.347 1.948 0 40 BDAB C[C@H](NC(=O)NC[C@H]1CCCO1)c1ccccn1 13744630 VWRNTTMLPGVSFG-WDEREUQCSA-N 249.314 1.621 0 40 BDAB Nc1cc(-c2ccc(F)cc2)n[nH]c1=O 19949675 BNBGJFPJEZQPNJ-UHFFFAOYSA-N 205.192 1.158 0 40 BDAB COCC(=O)NCC12CC3CC(CC(C3)C1)C2 4256874 NJLPCVJCJIPENV-UHFFFAOYSA-N 237.343 1.965 0 40 BDAB CC(C)=CC(=O)N1CC[C@@H](Oc2cnccn2)C1 225794885 BFTZNFPJSOSROE-LLVKDONJSA-N 247.298 1.423 0 40 BDAB O=C(O)[C@H]1CN(c2cnccn2)CC12CCC2 575608941 QCHMQBQAAFIXMB-SECBINFHSA-N 233.271 1.168 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC[C@@H](O)CO2)C1 953115474 FBJQYIZZYUNMNI-SECBINFHSA-N 243.303 1.147 0 40 BDAB CNCCN(C)[C@@H]1C[C@H]1c1ccccc1 886840143 URHFJBWMXBLWOE-QWHCGFSZSA-N 204.317 1.694 0 40 BDAB CN(C)C[C@H]1COc2c(Br)cnn21 2113474307 UGZBXMNLPORVES-LURJTMIESA-N 246.108 1.141 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@@H]1C(=O)O 20284573 PGKUSBLIDFWNGG-HRDYMLBCSA-N 211.261 1.108 0 40 BDAB CSCCC(=O)NCc1ccncc1 40457641 MGKTYMQRRUPRDY-UHFFFAOYSA-N 210.302 1.451 0 40 BDAB C[C@H]1CN(Cc2nc(C3CC3)no2)CCO1 40493791 VKQWTEFJUUGMLP-QMMMGPOBSA-N 223.276 1.168 0 40 BDAB O=c1nc(-c2ccccc2)nc2ccccn12 1565102 ACUVMTIQVCEQKD-UHFFFAOYSA-N 223.235 1.757 0 40 BDAB O=C1c2ccccc2[C@@H]2[C@H]1N2C(=O)C(F)(F)F 1631635 LZKFDWVKQIDFDH-JVWTVBGDSA-N 241.168 1.697 0 40 BDAB Nc1nnc(-c2cccc(OC(F)F)c2)o1 20475838 RTPDFGVNFYKDBW-UHFFFAOYSA-N 227.170 1.920 0 40 BDAB in-vitro CCCNC(=O)c1noc2c1CCCC2 2498126 SADMRTZPZLBJBE-UHFFFAOYSA-N 208.261 1.693 0 40 BDAB C[C@H](Sc1ccccc1)[C@H](N)C(=O)O 2559040 SBBXHBGRUJAJTA-CBAPKCEASA-N 211.286 1.579 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H](C)C2)n(C)n1 2778797 SXISZYMZDAVWDP-SECBINFHSA-N 221.304 1.601 0 40 BDAB CCN(CC)C(=O)N1CCOC[C@@H]1C 40634211 YIISLKCTNUCXAE-VIFPVBQESA-N 200.282 1.169 0 40 BDAB COc1ccc(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)nn1 101274933 YFDWBLIIPJXINY-IUCAKERBSA-N 247.298 1.213 0 40 BDAB C[C@@H]1CC[C@@H](NC(=O)N(C)CCO)C[C@H]1C 108471236 YVYVYTGLJWFZKN-GMTAPVOTSA-N 228.336 1.445 0 40 BDAB c1coc(-c2cc(CN3CCOCC3)no2)c1 32819288 ZEOKTNYBYROTFK-UHFFFAOYSA-N 234.255 1.767 0 40 BDAB Cc1cccc(C)c1OCc1nnc(N)o1 26473027 IHCPEOFTRRPLMK-UHFFFAOYSA-N 219.244 1.848 0 40 BDAB CN(C(=O)[C@@H]1CCCN1)c1cccc(F)c1 50008962 LVPFNWPUCFHMNP-NSHDSACASA-N 222.263 1.541 0 40 BDAB CCNS(=O)(=O)c1ccccc1Cl 37022064 SNQULJOGIDLPAT-UHFFFAOYSA-N 219.693 1.638 0 40 BDAB COCCNCC(=O)Nc1cccc(C)c1C 2633308 QQYQMMJCXGHVIX-UHFFFAOYSA-N 236.315 1.478 0 40 BDAB in-vitro COc1ccccc1C(=O)NCCn1ccnc1 41816217 LJXFWCLPNUDRRF-UHFFFAOYSA-N 245.282 1.322 0 40 BDAB O=C(NCCn1ccnc1)[C@@H]1CC=CCC1 41979520 KPELLDOCQGLXNU-LLVKDONJSA-N 219.288 1.356 0 40 BDAB CC(C)(C)NC(=O)N[C@H]1c2ccccc2C[C@H]1O 42191231 BIXZTHBIMKICDV-NEPJUHHUSA-N 248.326 1.742 0 40 BDAB Cc1ccc(C(=O)Nc2nc[nH]n2)cc1F 23141722 QKUAFXKFQKTXFS-UHFFFAOYSA-N 220.207 1.505 0 40 BDAB Cc1cc(CN(C)C(=O)[C@H](C)n2cccn2)no1 42402462 VSCYGLGJKWBXAL-JTQLQIEISA-N 248.286 1.399 0 40 BDAB COC(CNc1cc(=O)oc2ccccc12)OC 100939034 VEBFJVDTROUKFH-UHFFFAOYSA-N 249.266 1.824 0 40 BDAB O=C(O)C1=C[C@H]2[C@H]3C=C[C@@](C(=O)O)(C3)[C@@H]2C1 104132544 MGOBPYANXHWPME-FNQQPIMXSA-N 220.224 1.294 0 40 BDAB O=C(NCCn1cccc1)C(F)(F)Cl 1406508 SGHARDOHFRWYPK-UHFFFAOYSA-N 222.622 1.436 0 40 BDAB CC(C)(C)n1cc(CNC[C@H]2CCCO2)cn1 37215344 CMPWKWZXETXJDR-GFCCVEGCSA-N 237.347 1.907 0 40 BDAB CC(=O)N1CCCC[C@H]1c1cc(CCO)[nH]n1 72381414 OXNVOEQKBACRDM-LBPRGKRZSA-N 237.303 1.018 0 40 BDAB CCn1c(C)cc(C(=O)CS(C)(=O)=O)c1C 47958944 ZVSFLPFMXBEYBX-UHFFFAOYSA-N 243.328 1.352 0 40 BDAB Cc1ccccc1CNC(=O)[C@@H](C)n1cncn1 27581474 UZNJMYMMCFBDCB-LLVKDONJSA-N 244.298 1.464 0 40 BDAB Cc1ccc(C(=O)C(=O)Nc2cc(C)n[nH]2)cc1 58323588 YWHCFIWXMBEFQZ-UHFFFAOYSA-N 243.266 1.848 0 40 BDAB N=C(N)C1(c2ccccc2)CCOCC1 62783212 LOMUZWYMXLGKAL-UHFFFAOYSA-N 204.273 1.671 0 40 BDAB N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 22012919 YSMPURKYECKBKX-MRVPVSSYSA-N 231.221 1.638 0 40 BDAB O=c1ccc2c(Br)ccc(O)c2[nH]1 91692285 KEMIVCPFBJJSIL-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB C#Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1 113872893 FLHDTNWRXMTPMP-LLVKDONJSA-N 228.251 1.104 0 40 BDAB CC(C)CCOC(=O)[C@@H](C)NC(=O)C1CCC1 66150442 GYVGJDXRTNMJSE-SNVBAGLBSA-N 241.331 1.881 0 40 BDAB CCOC(=O)c1ncn(-c2ccccc2)n1 6822798 XBTNIWJUEHOJSL-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB in-vitro CC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1 66707665 XEOLJINZIMXPNQ-LBPRGKRZSA-N 241.237 1.885 0 40 BDAB CC(=O)Nc1ccccc1OCCCC(=O)O 19395338 QDSRRFGMJNVAGK-UHFFFAOYSA-N 237.255 1.889 0 40 BDAB Cc1ccc([C@H](C)N2CCNCC2)cc1 19735589 CPMJSSANBOUJPZ-LBPRGKRZSA-N 204.317 1.961 0 40 BDAB COc1ccc(NC(=O)c2cccnc2)cc1N 20344196 FSKDGHNYBSDNKX-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB COCCOC(=O)c1ccc(OC)cc1OC 83911709 WCHFQXXDSVLGDZ-UHFFFAOYSA-N 240.255 1.507 0 40 BDAB COC(=O)c1cccc(OCc2ncon2)c1 72266426 OLXQXFQPTAUYTB-UHFFFAOYSA-N 234.211 1.435 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)C=C(C)C 97018178 JQSPLYCHINZOQR-NSHDSACASA-N 213.277 1.712 0 40 BDAB O=C1COc2cc(N[C@@H]3CCCOC3)ccc2N1 97113755 ZGRJYOYYZUWNLJ-SNVBAGLBSA-N 248.282 1.608 0 40 BDAB Cc1nc([C@@H]2CCCN2C(=O)c2cc[nH]n2)no1 76043261 ZVAMWHYSRZLONL-VIFPVBQESA-N 247.258 1.078 0 40 BDAB Cc1nc([C@@H]2CCCN2Cc2ccon2)no1 76019769 ZNKNAXHTPAXSLW-JTQLQIEISA-N 234.259 1.703 0 40 BDAB COCCOCC(=O)N(CC(C)C)CC(C)C 97218237 ISZCBVXBILYYDH-UHFFFAOYSA-N 245.363 1.790 0 40 BDAB NC[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1 72482111 XYYPXHLJMILYKK-QMMMGPOBSA-N 233.189 1.832 0 40 BDAB C[C@H](OC(=O)c1cccc(C(N)=O)c1)C1CC1 78442459 IHNUJZWRHFHDHF-QMMMGPOBSA-N 233.267 1.741 0 40 BDAB CCNC(=O)CN1Cc2ccccc2[C@H]1C 95406279 ZYZAZJIESAGSIU-SNVBAGLBSA-N 218.300 1.699 0 40 BDAB CCC[C@H](CC(=O)O)NC(=O)CC(C)C 95976332 KLOCLDNFDWLYNX-SECBINFHSA-N 215.293 1.792 0 40 BDAB Cc1ccc(CC(C)(C(=O)O)C(=O)O)cc1 3848645 JONZCYQJADMMKA-UHFFFAOYSA-N 222.240 1.713 0 40 BDAB biogenic CC1CCC(NC(=O)[C@@H]2COCCO2)CC1 36392656 FCVHXNFWHUWLBS-ILDUYXDCSA-N 227.304 1.097 0 40 BDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)O)C(=O)N2 216312507 PMPCUBVADCUGAW-PLMOITTCSA-N 247.250 1.100 0 40 BDAB COC(=O)CC[C@@H](N)Cc1ccccc1 38885005 GNTXIYNIBVBPJG-LLVKDONJSA-N 207.273 1.510 0 40 BDAB in-vitro CNCC(=O)N1CCC[C@@H](c2cccc(C)n2)C1 72383406 JSQRWVAVNZELBT-GFCCVEGCSA-N 247.342 1.315 0 40 BDAB Cc1ccc(F)c(C[C@H](N)C(=O)O)c1F 39712897 IIGDCGWXCMGHPG-QMMMGPOBSA-N 215.199 1.228 0 40 BDAB CC(=O)N1CCC[C@@H](c2cncc(Cl)n2)C1 72343901 GSYMNZZXFAJFAW-SECBINFHSA-N 239.706 1.856 0 40 BDAB C[C@]1(c2cccc3cnccc23)NC(=O)NC1=O 72220814 HQPWOSMYMWUASS-CYBMUJFWSA-N 241.250 1.289 0 40 BDAB Cc1ccnc(N2CCN(C(C)C)CC2)n1 222757086 OZTGSGQZDVPDOI-UHFFFAOYSA-N 220.320 1.315 0 40 BDAB COCCNCCOC1CCSCC1 85391062 DZGNJCBEMBQOHQ-UHFFFAOYSA-N 219.350 1.135 0 40 BDAB Nc1nn(-c2ccc(Cl)cc2)nc1C(=O)O 89263376 WQHHFONRNWCZCF-UHFFFAOYSA-N 238.634 1.201 0 40 BDAB O=C(Nc1cccc(Cl)c1F)c1cn[nH]n1 88383545 HBYOGFDAWWWVHV-UHFFFAOYSA-N 240.625 1.850 0 40 BDAB CC(=O)N(C)c1ccc2[nH]c(C)nc2c1 82351724 WMBAPQCLPWXYBP-UHFFFAOYSA-N 203.245 1.854 0 40 BDAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(C)=O 222742550 XZNMNQUAJIBLGY-LLVKDONJSA-N 248.326 1.560 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)Cc1ccccc1 40634595 CHKFLQSYNHSZKP-VXGBXAGGSA-N 233.311 1.865 0 40 BDAB CCNC(=O)Nc1cccc(CCC(=O)O)c1 43828288 INBXMIAYCHEVHS-UHFFFAOYSA-N 236.271 1.845 0 40 BDAB CC(C)(C)OC(=O)CCNCc1cccnc1 47218972 LUJMJNHVQLIDLK-UHFFFAOYSA-N 236.315 1.903 0 40 BDAB C[C@@H]1CC(=O)N(CCc2cccs2)C1=O 195572920 KATHVMJNINQBMM-MRVPVSSYSA-N 223.297 1.686 0 40 BDAB CCC[C@]1(C)CCCN(S(C)(=O)=O)C1 84740548 UXFKFRIPNJJFEJ-SNVBAGLBSA-N 219.350 1.848 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@@H]1c1ccccc1 196566624 QCBBUJYRYTXIOP-MNOVXSKESA-N 218.300 1.696 0 40 BDAB COC(=O)[C@]12C[C@H]1C(=O)c1cc(F)ccc1O2 85392958 DPMOBOCMRVWCJX-UFBFGSQYSA-N 236.198 1.333 0 40 BDAB C[C@@H](CO)NC(=O)[C@]1(C)CCCc2ccccc21 95430118 UAQOXAKYMRPQQA-XHDPSFHLSA-N 247.338 1.778 0 40 BDAB Cc1ccc(F)c(NCc2cnnn2C)c1 95448731 IDUBYWQVNVEYLZ-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB COC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 95845637 AWFWTEYDIPQVSG-SSDOTTSWSA-N 247.216 1.537 0 40 BDAB CS(=O)(=O)c1n[nH]cc1-c1ccc(F)cc1 96524724 AWJPBOUQLWFWPA-UHFFFAOYSA-N 240.259 1.619 0 40 BDAB CN1CCCN(C[C@@H]2Cc3ccccc3N2)CC1 96524009 CQTKEIKVJHTPFH-AWEZNQCLSA-N 245.370 1.661 0 40 BDAB CC(C)Cc1n[nH]c(NC(=O)c2ccccn2)n1 94993120 RFEAWQCMURHXSF-UHFFFAOYSA-N 245.286 1.651 0 40 BDAB CC(C)(O)c1cc(Br)no1 95098296 BQHGANPOZHZRCV-UHFFFAOYSA-N 206.039 1.665 0 40 BDAB Cc1cnn(CCF)c1NCc1ccnn1C 256051079 HPXLOIXGEKWZNL-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB COc1cccc(N2CCC(N)CC2)c1 19487673 SKANJFGCACBNJL-UHFFFAOYSA-N 206.289 1.623 0 40 BDAB in-vitro O=C1C[C@@H](COc2cccc3c2OCCC3)CN1 902456138 NSCADWGAOSRSQG-SNVBAGLBSA-N 247.294 1.527 0 40 BDAB O=c1[nH]c(-c2cnccn2)nc2ccsc12 48622928 FILRDUSQFBTUKR-UHFFFAOYSA-N 230.252 1.442 0 40 BDAB O=C(Cc1cccs1)N1CCSCC1 49214630 TUQNERPGNPHXJK-UHFFFAOYSA-N 227.354 1.866 0 40 BDAB CN(C)c1ccc(C(=O)N2CCCNCC2)cc1 19516762 XSQNSDCEEBLYBY-UHFFFAOYSA-N 247.342 1.188 0 40 BDAB CCN1Cc2cccnc2N2CCC[C@H]2C1 879690521 XQYKTRSUQRAIDG-LBPRGKRZSA-N 217.316 1.886 0 40 BDAB CCN1CCNC[C@H]1c1ccc(OC)cc1 71522536 ZFVANCAVKJUKNO-ZDUSSCGKSA-N 220.316 1.661 0 40 BDAB O=Cc1coc(-c2ccc3c(c2)OCO3)n1 90669472 LKKAPSMWLSOIEN-UHFFFAOYSA-N 217.180 1.883 0 40 BDAB in-vitro O=C(c1cnccn1)N1Cc2cccnc2C1 550121054 VFHVZUBVAQELOC-UHFFFAOYSA-N 226.239 1.028 0 40 BDAB CCOCCN(C)Cc1c(C)n[nH]c1C 195555816 KTVVKNDPSBTCEX-UHFFFAOYSA-N 211.309 1.495 0 40 BDAB CC[C@@](C)(CCO)NCc1cccn1C 89942056 CWVZAQPZSQGTRX-LBPRGKRZSA-N 210.321 1.666 0 40 BDAB Cc1nc(CCNC(=O)NC(C)C)c(C)o1 95457764 DXQKOPIDMKZJCI-UHFFFAOYSA-N 225.292 1.542 0 40 BDAB CCCSCC(=O)NCC1(C(=O)O)CCC1 95425495 HUZDBUMLNWUMEN-UHFFFAOYSA-N 245.344 1.501 0 40 BDAB N[C@]12C[C@H]1CN(Cc1cccc(Cl)c1)C2 96054893 VSOGENVWTLGJDG-JQWIXIFHSA-N 222.719 1.873 0 40 BDAB COC(=O)c1ccccc1CCC(=O)O 38762327 RRQCXVACIPBWHE-UHFFFAOYSA-N 208.213 1.490 0 40 BDAB in-vitro Cc1ncnc(C(=O)NC[C@@H]2CCCO2)c1C 1888835067 MJKHZCMGZXTAGF-JTQLQIEISA-N 235.287 1.002 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3C[C@]3(N)C2)c(C)o1 106912655 HXMMFNOTPNBNPV-SKDRFNHKSA-N 220.272 1.070 0 40 BDAB O=C(c1cncc(O)c1)N1Cc2ccccc2C1 104427165 PXZKRKFDCZGBJK-UHFFFAOYSA-N 240.262 1.943 0 40 BDAB COC(=O)c1ccc(OC(F)(F)F)cn1 114610323 GCTAQZOJJUVHKV-UHFFFAOYSA-N 221.134 1.767 0 40 BDAB CCC(C)(C)OC[C@H](O)CNCC(C)C 8844690 OSYYEDZJBVTDJY-LLVKDONJSA-N 217.353 1.798 0 40 BDAB Cn1cc(C(=O)N2CCCCCC2)c(N)n1 1548919380 OJTBSRSGCKWSAD-UHFFFAOYSA-N 222.292 1.019 0 40 BDAB Cc1nn(Cc2cccnc2)c(=O)n2cccc12 12117323 ZLYNJOWTFYZIED-UHFFFAOYSA-N 240.266 1.248 0 40 BDAB CCOC(=O)/N=c1/nc(N(C)C)ss1 16953011 SUDCFPPAPCRBTM-UITAMQMPSA-N 233.318 1.328 0 40 BDAB O=C(O)c1ccc2c(c1)[nH]c(=O)n2C1CC1 19843492 PRGHTWSNAGRIHL-UHFFFAOYSA-N 218.212 1.363 0 40 BDAB CCOc1ccccc1CNC[C@@H](C)O 576445 DKTNCPNDCUMXIN-SNVBAGLBSA-N 209.289 1.556 0 40 BDAB in-vitro CCOC(=O)[C@@H]1CCC2(C1)OCCO2 1687996 PYSBINZYCZKICB-MRVPVSSYSA-N 200.234 1.093 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)[C@H]2C(=O)O 250580271 AKVVYXLGIYZXKV-VGMNWLOBSA-N 241.287 1.574 0 40 BDAB CN(C)[C@H](CNC(=O)C1CC1)c1ccsc1 12348718 HPPCPAXTYBFMEG-LLVKDONJSA-N 238.356 1.877 0 40 BDAB COc1ccccc1NC(=O)N(C)CCO 32796840 DHXOGJFAVSXXBA-UHFFFAOYSA-N 224.260 1.151 0 40 BDAB CCc1cnc(N2CC[C@@H](N(C)C(C)=O)C2)nc1 2086923657 MDOWGNZRLKHHQC-GFCCVEGCSA-N 248.330 1.096 0 40 BDAB O=C(NCCc1ccsc1)[C@@H]1CCCO1 40074345 QMHDBUWKDZOFGN-JTQLQIEISA-N 225.313 1.586 0 40 BDAB O=C1c2cccnc2C(=O)N1c1nccs1 70129 DWDJKQWXQZEDQN-UHFFFAOYSA-N 231.236 1.339 0 40 BDAB CC(C)N1CC2CN(C(C)C)CC(C1)C2=O 20247129 YGTKXITWJVCHQV-UHFFFAOYSA-N 224.348 1.236 0 40 BDAB in-vitro CC(C)C[C@]1(C)SCC(=O)NC1=O 2035519 WECKYWZDTNSJQR-VIFPVBQESA-N 201.291 1.181 0 40 BDAB COc1ccc(-n2cn[nH]c2=S)cn1 20583447 PHSREVJQINTRFZ-UHFFFAOYSA-N 208.246 1.333 0 40 BDAB CC(C)(C)NC[C@@H](O)COc1ccccc1 213026 DTCRATFVXVJSBT-LLVKDONJSA-N 223.316 1.814 0 40 BDAB CC(C)NC(=O)N1CCC[C@@H](C2OCCO2)C1 69302132 YUKBCAKANJEXAU-SNVBAGLBSA-N 242.319 1.189 0 40 BDAB C[C@@H]1CC(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@@H]21)C31OCCO1 104284457 HQYHVPJKYHTCFR-VCHBTMOCSA-N 220.268 1.387 0 40 BDAB O=C(NCc1cccnc1)[C@@H]1C[C@H]2C=C[C@H]1C2 102260344 ZGRYOBRRIVIKDX-WCFLWFBJSA-N 228.295 1.910 0 40 BDAB Cc1cc(CSc2nc(C)n[nH]2)on1 21586910 DTOYEOJELLEIND-UHFFFAOYSA-N 210.262 1.702 0 40 BDAB CC1(C)NC(=O)N(Cc2cccc(F)c2)C1=O 32910383 YSDYDCGJNCXHPV-UHFFFAOYSA-N 236.246 1.656 0 40 BDAB CNC(=O)c1n[nH]c2c1COc1ccccc1-2 9728832 HNWDWBOKOJXKGP-UHFFFAOYSA-N 229.239 1.329 0 40 BDAB C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCCC1 32907353 CQZDKOOOKDJIHT-VIFPVBQESA-N 226.320 1.160 0 40 BDAB CN(CC1CCOCC1)C1C[C@@H]2CC[C@H](C1)N2 52174678 XWDWHCIALWSRIC-PBWFPOADSA-N 238.375 1.628 0 40 BDAB CC(C)(C)c1ccc(S(=O)(=O)CCN)cc1 11896469 HVXRXGNDSDLWQP-UHFFFAOYSA-N 241.356 1.717 0 40 BDAB in-vitro Cc1nc(COC(=O)c2cnns2)oc1C 89558553 TWLGCCKFEPYIDE-UHFFFAOYSA-N 239.256 1.500 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1C[C@@H](N)C1 103538983 OVVBOBKSGLYQRG-ZKCHVHJHSA-N 200.282 1.248 0 40 BDAB CCc1cc(CNC(=O)NCc2ccco2)[nH]n1 69974636 YSDNTIBEWOTDJC-UHFFFAOYSA-N 248.286 1.565 0 40 BDAB CCNc1ncnc2c(C)nn(CC)c12 57280126 NJNSIDPTIYAMQD-UHFFFAOYSA-N 205.265 1.586 0 40 BDAB Cc1ccc(-n2cc(CCO)nn2)cc1 52221181 BPXZLGAIEJVTGZ-UHFFFAOYSA-N 203.245 1.111 0 40 BDAB CCOC(=O)c1cc(OC)ncc1Cl 47202721 TXZMRHKPWASJIL-UHFFFAOYSA-N 215.636 1.920 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccccc1 58824709 OFZKKMJSOCRLNW-SNVBAGLBSA-N 214.286 1.155 0 40 BDAB C[C@@H]1CCCN(Cc2nnnn2C2CC2)C1 44069942 BAXYNUBFKQLSJN-SECBINFHSA-N 221.308 1.240 0 40 BDAB CN(C)Cc1nn(C)c(N)c1-c1ccccc1 26511934 MWNPLYMUVIYVJQ-UHFFFAOYSA-N 230.315 1.731 0 40 BDAB CCONC(=O)c1ccc(OC(F)F)cc1 12551882 FASGJUXDEONVQQ-UHFFFAOYSA-N 231.198 1.969 0 40 BDAB CCOC(=O)c1cc(Cl)n2nccc2n1 36047176 XZOUEGUVGJXUHL-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB in-vitro Cn1c(C(=O)O)cc2ccccc2c1=O 3330706 KUTOFSHPQXLKGS-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB in-vitro COC(=O)c1cc(Br)c(C=O)n1C 68593531 OEBCRHVYOBLHGD-UHFFFAOYSA-N 246.060 1.387 0 40 BDAB in-vitro CCOC(=O)CC1(N2CCOCC2)CCCC1 68593577 HKZATLWKHSZUDF-UHFFFAOYSA-N 241.331 1.585 0 40 BDAB COC(=O)c1ccc(N2CC[C@@H](C)C[C@H]2C)nn1 81003582 JEJXXDWCYZHZLF-NXEZZACHSA-N 249.314 1.888 0 40 BDAB Cc1cccc(C(=O)N2CCN[C@@H](C)C2)c1 62608751 ROFFVQLXYMBJTD-NSHDSACASA-N 218.300 1.429 0 40 BDAB CCOc1ccc(C(=O)N2CCC(O)CC2)cc1 12973814 MUBKLZCJTLTAQH-UHFFFAOYSA-N 249.310 1.682 0 40 BDAB CC[C@@H](NC(=O)c1ccc(O)nn1)C(C)C 48977572 LNXRDRPFJNORQV-MRVPVSSYSA-N 223.276 1.347 0 40 BDAB CC[C@H](C)NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 4700769 CYDHGRHMLIWNRZ-GARJFASQSA-N 240.347 1.596 0 40 BDAB FC(F)(F)c1ccc(Cc2nnn[nH]2)cc1 14808087 CGKUXXKMSFJBQY-UHFFFAOYSA-N 228.177 1.809 0 40 BDAB in-vitro O=C(O)c1cccc2c3c([nH]c12)CCNC3 14951227 APNGBPHRHHPBJU-UHFFFAOYSA-N 216.240 1.512 0 40 BDAB Cc1ccccc1NNC1=C(N)N=NC1=O 5885742 RYVFYIYLEWKKJF-UHFFFAOYSA-N 217.232 1.032 0 40 BDAB Cn1c(=O)c2c(c3ccccc31)OCCN=C2O 5982208 CZDUPCRYCJPJFY-UHFFFAOYSA-N 244.250 1.236 0 40 BDAB COc1cc(C(=O)N2CCC(N)CC2)ccc1C 19405570 AMSVXFOGMIZVLW-UHFFFAOYSA-N 248.326 1.567 0 40 BDAB COc1ccc2c(c1)[C@@H](CCN)C(=O)N2 19702420 BCXJSGVGMWGQEV-MRVPVSSYSA-N 206.245 1.080 0 40 BDAB biogenic O[C@H](CN1CCOCC1)c1ccc(Cl)cc1 19784998 WWNKLBCQPMAKRZ-GFCCVEGCSA-N 241.718 1.706 0 40 BDAB CCOC(=O)c1cn2ccc(F)cc2n1 96320905 JSAPJXGLIRVDFJ-UHFFFAOYSA-N 208.192 1.650 0 40 BDAB in-vitro OCC[C@H](NCC1OCCO1)C1CCCCC1 97376809 CKWSHNXNHWDKTL-LBPRGKRZSA-N 243.347 1.280 0 40 BDAB Cc1ccc(NC(=O)C2CCN(C)CC2)c(O)n1 544582027 QFNURDNVKOIZJL-UHFFFAOYSA-N 249.314 1.376 0 40 BDAB Cc1ccc(CN2CC[C@H]3NCC[C@@H]32)o1 306122982 ABJAVNLLEHJMQZ-NEPJUHHUSA-N 206.289 1.524 0 40 BDAB Cc1ccc(Cn2nc(C(=O)O)ccc2=O)cc1 35099465 JEEAMJUTTFXUDJ-UHFFFAOYSA-N 244.250 1.298 0 40 BDAB CC[C@H]1NCCc2cc(O)c(OC)cc21 3847424 NLJYBPCZRDGIQW-SNVBAGLBSA-N 207.273 1.998 0 40 BDAB biogenic CC(C)(CC(=O)N1CCCCC1)C(=O)O 77305670 BOFYBDURXYKOEZ-UHFFFAOYSA-N 213.277 1.500 0 40 BDAB Cc1cccnc1NN/C=C1/C=CC=N1 38812227 PXKAZBFPWMMURA-NTMALXAHSA-N 200.245 1.789 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccc(=O)[nH]c1C 72218194 VJECVFMXPFCJHE-LLVKDONJSA-N 220.272 1.367 0 40 BDAB O=C(O)[C@H]1C[C@@H](C(=O)O)c2ccccc21 34217011 MNQNHAXVLUCZMI-DTORHVGOSA-N 206.197 1.427 0 40 BDAB C[C@H](O)c1ncncc1Br 68675322 FWOKSWPFYIERSD-BYPYZUCNSA-N 203.039 1.292 0 40 BDAB CCOC(=O)[C@H]1CNc2c(F)cccc2C1 217524731 NOHCOGABVCBORK-SECBINFHSA-N 223.247 1.973 0 40 BDAB Cc1nc(NCCN)cc(N2CCCCC2)n1 217511874 CVUXSCJHAJSVLR-UHFFFAOYSA-N 235.335 1.146 0 40 BDAB C[C@@H]1CCCN(C(=O)C2CCN(C)CC2)C1 74713297 JFUHNXHVPCJBJQ-LLVKDONJSA-N 224.348 1.587 0 40 BDAB CN1CCN(c2ccnc(Cl)c2)CC1 72228427 LZNIGCHFFNADHP-UHFFFAOYSA-N 211.696 1.487 0 40 BDAB CC(C)n1cc(Br)c(O)n1 218299548 AGVVIJSGUCJIOR-UHFFFAOYSA-N 205.055 1.932 0 40 BDAB CCN(C[C@@H]1CCCN1)C(=O)OC(C)(C)C 79437589 RYCDSOGFKNRPKD-JTQLQIEISA-N 228.336 1.995 0 40 BDAB Cc1cc(N)ncc1[C@H]1CCCN1C=O 72218488 QCXBTQGAHHGUEI-SNVBAGLBSA-N 205.261 1.266 0 40 BDAB Nc1ccccc1N1CCC[C@@H](CO)C1 36227029 XJMMZTGZKRRHSJ-SNVBAGLBSA-N 206.289 1.478 0 40 BDAB NC(=S)n1nc(-c2ccccc2)cc1N 39209192 XVJMQYYOLGKTLV-UHFFFAOYSA-N 218.285 1.224 0 40 BDAB CC(=O)N1CCC[C@H](c2cncc(C)n2)C1 72381440 CQRUIEIGAVVTEG-NSHDSACASA-N 219.288 1.511 0 40 BDAB COc1ccc(CNC(N)=S)c(OC)c1 71024882 QDAJANRTURSFGS-UHFFFAOYSA-N 226.301 1.037 0 40 BDAB CCOC(=O)[C@@H](CN)[C@@H](C(C)C)N1CCCC1 72210499 WZCJBBPBXGAPGC-NWDGAFQWSA-N 242.363 1.245 0 40 BDAB Cc1noc([C@@H](C)N2CCSCC2)n1 44950578 AKISZZDNWRDVME-SSDOTTSWSA-N 213.306 1.488 0 40 BDAB Cc1c(CNCCCOC(C)C)cnn1C 86551896 HDJNECHLIYNZPB-UHFFFAOYSA-N 225.336 1.633 0 40 BDAB CC(C)(C)C(=O)NC[C@H](O)c1ccoc1 85471608 VWCAEGZYNNIZGG-VIFPVBQESA-N 211.261 1.475 0 40 BDAB O=C1CCNCCN1Cc1ccccc1F 42784341 DVEASQRPUZYFGA-UHFFFAOYSA-N 222.263 1.148 0 40 BDAB CCn1cc(Br)c(CCN)n1 225770915 NVNUIMPHCIDJTF-UHFFFAOYSA-N 218.098 1.167 0 40 BDAB CC(C)N1NC2(CCCCC2)NC1=S 225352657 NATFUGMALOANON-UHFFFAOYSA-N 213.350 1.750 0 40 BDAB CNCc1ccc(Cc2ccco2)n1C 226021263 WETZIRPHHIUHHC-UHFFFAOYSA-N 204.273 1.928 0 40 BDAB CCCc1noc(CSC(=N)N)n1 83588870 VKTHEWJWFGTIBN-UHFFFAOYSA-N 200.267 1.149 0 40 BDAB CC(C)(C)OC(=O)NCC(=O)c1cccnc1 90636356 WSFAFVYGSMIUCY-UHFFFAOYSA-N 236.271 1.789 0 40 BDAB CCOC(=O)c1cc(O)nn1CC(C)C 95098288 ZUZKUXZYIKEVJP-UHFFFAOYSA-N 212.249 1.421 0 40 BDAB CS(=O)(=O)c1nc2cccc(Cl)c2o1 91304734 FKIXIMNODRHGML-UHFFFAOYSA-N 231.660 1.885 0 40 BDAB Cn1cncc1COc1nc(C(C)(C)C)no1 331110828 IZVRDWAHJHLXOC-UHFFFAOYSA-N 236.275 1.680 0 40 BDAB CC(C)N1CCC(Oc2ccncc2N)CC1 96526681 ZCSJGQQFWVJZNU-UHFFFAOYSA-N 235.331 1.915 0 40 BDAB CCn1cc(C)c(NCc2c(C)cnn2C)n1 256051395 IZZIFUTYCGDFQF-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1c2c(cc3c1OCO3)[C@H](O)CN(C)C2 261829925 ZIUUMZBYKDVXQJ-SNVBAGLBSA-N 221.256 1.203 0 40 BDAB C[C@H](Cc1ccccc1)N1C=C(N)ON1 100011825 KOQZQADGHIEABV-SECBINFHSA-N 205.261 1.127 0 40 BDAB Cc1ccc(C(=O)/C=C\C(=O)O)cc1F 95727071 ZHXKBHRZUFEORZ-PLNGDYQASA-N 208.188 1.958 0 40 BDAB Cc1nn(C)c(C)c1CCC(=O)N1CCCCC1 53953984 VKZLNLKUQYFIHI-UHFFFAOYSA-N 249.358 1.982 0 40 BDAB Nc1c(-c2ccccn2)nnn1-c1ccccc1 75499599 FXFWGQJUSVWMBR-UHFFFAOYSA-N 237.266 1.912 0 40 BDAB CC(C)(C)c1nnc(N2CCOCC2)s1 301644693 HKCYPCDTVRPKBL-UHFFFAOYSA-N 227.333 1.672 0 40 BDAB NC(=O)CN1CCC[C@@H]1C[C@H](O)c1ccccc1 76107707 WJNMEYBFTFSXPO-OLZOCXBDSA-N 248.326 1.060 0 40 BDAB CN(CCN1CCCC1=O)C[C@@H]1CC=CCC1 93320200 SPSPQDBTOGRXHK-CYBMUJFWSA-N 236.359 1.897 0 40 BDAB Cc1ccc(C)c(NCc2n[nH]c(=O)[nH]2)c1 95460353 XBHNWMUYJKJEQJ-UHFFFAOYSA-N 218.260 1.327 0 40 BDAB CNC(=O)C(C)(C)CNC1Cc2ccccc2C1 97108890 POPAGQDBXSEQDO-UHFFFAOYSA-N 246.354 1.516 0 40 BDAB COc1ncc(F)cc1[C@H](O)C(F)(F)F 1857793170 AIAKPMJEMFFCJJ-LURJTMIESA-N 225.141 1.825 0 40 BDAB CN(C)c1n/c(=N\Cc2ccco2)ss1 13140225 IIINLXGWSVXPIL-CSKARUKUSA-N 241.341 1.965 0 40 BDAB in-vitro CC[C@H](NC1CSC1)[C@@H](O)C(F)(F)F 393683851 LDDWIDKIDDEPPS-NKWVEPMBSA-N 229.267 1.393 0 40 BDAB CN(CCc1ccccn1)CC1=COCCO1 13568212 OUHOPEWJRVXRPN-UHFFFAOYSA-N 234.299 1.444 0 40 BDAB NC(=O)NCc1ccc(NC2CCOCC2)cc1 152881414 WJQNGLFCLRAAHZ-UHFFFAOYSA-N 249.314 1.446 0 40 BDAB CCCCS(=O)(=O)Nc1ccc(F)cc1N 20157380 AQSJLWMUMKYOJX-UHFFFAOYSA-N 246.307 1.950 0 40 BDAB CC(C)[C@H](NC(=O)c1ccc(N)cc1)C(=O)O 33434394 ZVDDSFYGWFRSGL-JTQLQIEISA-N 236.271 1.108 0 40 BDAB CCCNC(=O)CSc1ccc(N)cc1 37182542 YWBOLMAYTRCYBB-UHFFFAOYSA-N 224.329 1.887 0 40 BDAB CCCNC(=O)C(=O)Nc1c(C)cccc1C 3072933 NVXGKKSYKIXTEL-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CNC(C)(C)c1nnnn1-c1c(C)cccc1C 4452214 ITAKMXZJXZUYIZ-UHFFFAOYSA-N 245.330 1.734 0 40 BDAB O=C1CC[C@H](COc2ncccc2Cl)N1 585654580 JFWLDYQFBNBVMP-SSDOTTSWSA-N 226.663 1.392 0 40 BDAB O=C(O)C1CCN(c2cc3c(nn2)CCC3)CC1 668118657 RYRLCFLETNSHGW-UHFFFAOYSA-N 247.298 1.266 0 40 BDAB COC1CCN(c2ccc(N)nc2)CC1 37266278 JQGTYCOGGJMOQF-UHFFFAOYSA-N 207.277 1.279 0 40 BDAB Cn1ncc2c(NC(C)(C)C)ncnc21 73431 FFNFUXQNEUYDOU-UHFFFAOYSA-N 205.265 1.574 0 40 BDAB CC(C)C[C@H](NC(=O)NC1CCCC1)C(=O)O 545036 MMHFDPOBJWIMIH-JTQLQIEISA-N 242.319 1.728 0 40 BDAB biogenic C[C@@H](C1CC1)N(C)C(=O)COCC(F)(F)F 69348345 NKYLQRZZFLQQTM-ZETCQYMHSA-N 239.237 1.822 0 40 BDAB CNc1snc(C)c1C(=O)Nc1cn[nH]c1 40512207 QCHSJOJSMTVPPW-UHFFFAOYSA-N 237.288 1.469 0 40 BDAB CON(C)C(=O)c1ccc(Cn2ccnc2)cc1 40535375 UNCOUSVYMGPCCK-UHFFFAOYSA-N 245.282 1.565 0 40 BDAB Cc1cccc([C@H]2N[C@H](C(=O)O)CS2)c1 240226 DGIGORABYWFPSU-UWVGGRQHSA-N 223.297 1.783 0 40 BDAB CCc1nnc(SCc2nnc(C)o2)o1 7604744 STRIGBWKHQWVGG-UHFFFAOYSA-N 226.261 1.616 0 40 BDAB NCCc1noc(COc2ccccc2)n1 8729410 ZPVPPXTUSRYVGI-UHFFFAOYSA-N 219.244 1.150 0 40 BDAB CCc1ccc2c(c1)[C@@H](NC(C)=O)C(=O)N2C 100636590 IXWDLVDNSVVFGE-GFCCVEGCSA-N 232.283 1.403 0 40 BDAB CCOC(=O)c1cnc2ncccc2c1O 2577910 SHQOVONJQDWWRC-UHFFFAOYSA-N 218.212 1.512 0 40 BDAB NCCCOc1ccc(OCCCN)cc1 2510531 CJCOYIXVZLLXHJ-UHFFFAOYSA-N 224.304 1.142 0 40 BDAB Cc1ccccc1CC(=O)N1CCC[C@@H](CO)C1 32731700 LCLFJHSJCDEXDL-CYBMUJFWSA-N 247.338 1.768 0 40 BDAB Cc1noc(C)c1C(=O)Nc1ccncc1 32726079 HXWQRYBGBRHZPE-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB COc1ccccc1CCNC(=O)NC(C)C 32862590 PYWRUOMPWGTKNI-UHFFFAOYSA-N 236.315 1.945 0 40 BDAB CCN(CC(N)=O)Cc1ccc(OC)c(F)c1 7794148 QCNVZNSGJNRVCM-UHFFFAOYSA-N 240.278 1.142 0 40 BDAB CC(=O)N(C)CC(=O)N[C@H](C)c1ccc(C)o1 46042590 ZRLLEIAVAKYOSG-SECBINFHSA-N 238.287 1.244 0 40 BDAB CCCNS(=O)(=O)c1ccc(Cl)c(N)c1 11801218 OKXQAAORQZDBNI-UHFFFAOYSA-N 248.735 1.611 0 40 BDAB NCc1ccc(OC[C@@H]2CCCO2)cc1 21953765 SIONSKXCPDFBFA-LBPRGKRZSA-N 207.273 1.703 0 40 BDAB in-vitro COc1c(C=O)cccc1O[C@H](C)C(=O)O 22636725 QRHXGIAENDCKTG-SSDOTTSWSA-N 224.212 1.360 0 40 BDAB COc1cc(N)c(C(=O)NC(C)C)cc1OC 20155468 PFDYMIZATPBOHI-UHFFFAOYSA-N 238.287 1.424 0 40 BDAB N[C@@H]1CCCN(CC(=O)c2cccs2)C1 50149797 XPVQHNSFHNEGAJ-SECBINFHSA-N 224.329 1.354 0 40 BDAB CCCCCCN[C@H](CC(=O)O)C(=O)O 22011324 PYDOKXUMDNRVSO-MRVPVSSYSA-N 217.265 1.084 0 40 BDAB C[C@]1(C(=O)OCc2ccccc2)C[C@@H](O)C1 103539597 GVOITKQMPJGTHC-BJHJDKERSA-N 220.268 1.891 0 40 BDAB COC(=O)[C@H](O)c1ccccc1Br 50974545 YMDUHSJVKGJWQW-MRVPVSSYSA-N 245.072 1.656 0 40 BDAB CC(=O)c1cc(C(=O)Nc2ccccn2)n(C)c1 12537321 CEMJPMXJCZXHSX-UHFFFAOYSA-N 243.266 1.875 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H](O)C(F)(F)F 56664054 NCSJLZBMIHPPLI-RXMQYKEDSA-N 229.198 1.434 0 40 BDAB in-vitro NC[C@@]1(CO)C[C@H]1c1cccc(Cl)c1 62713565 GEAFVCBBULHSCD-WDEREUQCSA-N 211.692 1.765 0 40 BDAB CCCON1C(=O)c2ccccc2C1=O 3133056 WEXGSEQUJOCZRR-UHFFFAOYSA-N 205.213 1.624 0 40 BDAB CN(C(=O)Cn1cncn1)C1CCCCC1 58282482 YLRPUGXLOBBWEP-UHFFFAOYSA-N 222.292 1.069 0 40 BDAB CCOC(=O)CCCCCC(=O)C(=O)OCC 2245463 MTUAJLHNEFTMHK-UHFFFAOYSA-N 244.287 1.632 0 40 BDAB O=C(CC1CCCC1)NCCn1ccnc1 48343599 YQLSMWSGUOBKDT-UHFFFAOYSA-N 221.304 1.580 0 40 BDAB C[C@@H]1CCCN(CCOC(C)(C)C)[C@H]1CO 110699809 KZYPVBJSAGRHSP-NEPJUHHUSA-N 229.364 1.894 0 40 BDAB OC[C@H]1CNC[C@@H]1c1ccc(Br)o1 409422882 LPMHZQWBOLYQLI-RQJHMYQMSA-N 246.104 1.337 0 40 BDAB NCCn1cnc2cc(Cl)ccc2c1=O 13731474 QYBUHYWIUYPEAD-UHFFFAOYSA-N 223.663 1.009 0 40 BDAB Nc1nc(SCCOc2ccccc2)n[nH]1 6498540 QBYLTEXOLMYYGL-UHFFFAOYSA-N 236.300 1.558 0 40 BDAB COc1cccc(CSC[C@@H](N)C(=O)O)c1 6424621 MOVFMNSOABLMQN-SNVBAGLBSA-N 241.312 1.340 0 40 BDAB Cc1cc(Cn2nnc3ccccc32)no1 6652683 NVVFFUSDTQSRJF-UHFFFAOYSA-N 214.228 1.776 0 40 BDAB CN1C(=O)O[C@](C)(c2ccccc2)[C@@]1(C)O 4776595 ZXMCZXMDVUYGRY-VXGBXAGGSA-N 221.256 1.692 0 40 BDAB CCC(=O)NCCc1cccc(C(=O)OC)c1 92031611 JANULGYVTQUWCB-UHFFFAOYSA-N 235.283 1.542 0 40 BDAB O=S(=O)(O)c1ccc2c(c1)CCCO2 82533939 ZCDMGFHZKGALMR-UHFFFAOYSA-N 214.242 1.258 0 40 BDAB in-vitro CN(C)c1ncccc1CNCc1ccncc1 19147999 UCBFDYSUCHPXTN-UHFFFAOYSA-N 242.326 1.832 0 40 BDAB CNC[C@H]1CCN(C(=O)c2cc(C)cc(C)c2)C1 71144031 KPTZBEITCOCPAC-CYBMUJFWSA-N 246.354 1.985 0 40 BDAB O=C(NC1(C(=O)O)CCCCC1)c1cccnc1 19485096 RWYOWXIFTVZDHR-UHFFFAOYSA-N 248.282 1.599 0 40 BDAB Cc1cc(N(C)C)nc(CC2CCNCC2)n1 19686870 RPVIOKPGMBCUKT-UHFFFAOYSA-N 234.347 1.393 0 40 BDAB COC(=O)C(C)(C)CNC(=O)C[C@H]1C=CCC1 89761733 GCVDRBUGELMETL-JTQLQIEISA-N 239.315 1.658 0 40 BDAB c1ccc(N[C@H]2CO[C@]3(CCNC3)C2)cc1 306123341 AKOZROPGJXWSAW-CHWSQXEVSA-N 218.300 1.620 0 40 BDAB Cc1cc([C@@H]2CCCN([C@@H]3CCOC3=O)C2)[nH]n1 84110868 NPIQCTLZYYEQRN-ZYHUDNBSSA-N 249.314 1.213 0 40 BDAB Cc1ccccc1-c1nc2nc(O)cc(N)n2n1 72405976 MNMZTRVECFHOJP-UHFFFAOYSA-N 241.254 1.388 0 40 BDAB COc1ccc(NC(=O)[C@@H]2C[C@H]2C)c(C)n1 95414207 XVLPICMAYGGBNG-VXNVDRBHSA-N 220.272 1.993 0 40 BDAB OC[C@@H]1CCCN(Cc2cccc3c2OCO3)C1 95428306 QQUURVGEBUAIAW-LLVKDONJSA-N 249.310 1.620 0 40 BDAB CCC[C@H](C)CC(=O)N[C@@H](C)C(=O)N(C)C 84740109 XDMAGHBZUDUSCU-UWVGGRQHSA-N 228.336 1.406 0 40 BDAB NC(=O)[C@@H](NCC1CCOCC1)c1ccccc1 95957852 OXMUDBJAGRZDNY-ZDUSSCGKSA-N 248.326 1.229 0 40 BDAB CCN1CCC(CCN[C@H](C)COC)CC1 95968588 PNAPWKSLQHAHMN-GFCCVEGCSA-N 228.380 1.733 0 40 BDAB CCn1ccc(CNCc2ccco2)n1 20351126 QTIHLPXSMBJDEQ-UHFFFAOYSA-N 205.261 1.786 0 40 BDAB O=C(O)CCCn1ccc(C(F)F)n1 408715151 HGSKSIHYVYAMFV-UHFFFAOYSA-N 204.176 1.686 0 40 BDAB COC1CC(Sc2nc3cncnc3[nH]2)C1 515171628 SUDIMYKYMPZPRR-UHFFFAOYSA-N 236.300 1.622 0 40 BDAB CCOC[C@@H]1CNCc2nn(CC3CC3)cc21 306124129 BGVQNUDJNDDLIO-NSHDSACASA-N 235.331 1.516 0 40 BDAB CCOc1ccc2c(c1)cc(C(=O)NC)n2C 35476034 OIRPEXAKSZFCAJ-UHFFFAOYSA-N 232.283 1.937 0 40 BDAB Cn1ncc2c(O)nc(N3CCC[C@@H]4C[C@H]43)nc21 521394178 HBYSJYZZFFHKTJ-VXNVDRBHSA-N 245.286 1.058 0 40 BDAB Cc1ncc(-c2nc(-c3ccccn3)no2)cn1 216621445 LJHJWGMGTUBQIW-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB Cc1ccc(-c2noc(N)c2C(N)=O)cc1 35572270 FIBOPWHENLTTLX-UHFFFAOYSA-N 217.228 1.331 0 40 BDAB CC(C)n1c(O)nc2csnc2c1=O 70451409 WXNBNTYCRMSDOW-UHFFFAOYSA-N 211.246 1.140 0 40 BDAB O=C1[C@H]2CCO[C@@H]1CN(Cc1ccccc1)C2 74942107 KIHFTERTCRBQJS-QWHCGFSZSA-N 231.295 1.476 0 40 BDAB N[C@H]1C[C@@]12CCCN(Cc1ccccc1)C2 76646001 HRHOQWHMSDKGIB-UONOGXRCSA-N 216.328 2.000 0 40 BDAB C[C@@H](CO)NCc1ccc(Br)o1 35603567 IFSJKMSSLOYJQR-LURJTMIESA-N 234.093 1.513 0 40 BDAB CCN(CCO)c1ccc(Cl)cc1N 37897166 LNTNTWKRTLYMDT-UHFFFAOYSA-N 214.696 1.741 0 40 BDAB Cc1ccccc1NC(=O)[C@@H]1COCCO1 32643270 HCIMGKZVEJQPSY-NSHDSACASA-N 221.256 1.349 0 40 BDAB N[C@@H](CCC(=O)O)C(=O)OC1CCCCC1 71602887 JNIYJYUACKRRGQ-VIFPVBQESA-N 229.276 1.054 0 40 BDAB CCOc1cc(N(C)[C@@H]2CCCNC2)ncn1 79438888 WUPQVCDEIBLCTR-SNVBAGLBSA-N 236.319 1.064 0 40 BDAB COc1cc(CNC(=O)NCC(C)C)ccn1 45113202 SUMJILWCZPSGPY-UHFFFAOYSA-N 237.303 1.545 0 40 BDAB CCCCn1nc(CNc2ccccc2)[nH]c1=O 40286644 MIOJZQJIKAPQNH-UHFFFAOYSA-N 246.314 1.984 0 40 BDAB COC(=O)[C@@H]1C[C@H](C(F)(F)F)C[C@H](O)C1 225757432 BZRKVXHQNGELJP-DSYKOEDSSA-N 226.194 1.499 0 40 BDAB CCO[C@@H]1C[C@H](N(C)CC(=O)O)C1(CC)CC 225475797 CEDKGQGZXQTPKS-WDEREUQCSA-N 243.347 1.987 0 40 BDAB CCS(=O)(=O)Oc1ccccc1OC 45929166 RPPCDCJJZWNONB-UHFFFAOYSA-N 216.258 1.424 0 40 BDAB OCc1cn2ccc(C(F)(F)F)cc2n1 82695064 BVDGCIHLCHXTCV-UHFFFAOYSA-N 216.162 1.845 0 40 BDAB CC1CCN(C(=O)[C@H]2CCCCCN2)CC1 80992906 MKQOYPGLBAWTEQ-GFCCVEGCSA-N 224.348 1.777 0 40 BDAB O=C(NCc1cnn2ccccc12)c1ccco1 75162789 HBUJRRZVCOCACH-UHFFFAOYSA-N 241.250 1.857 0 40 BDAB CCN(CC)c1ccc(N)cc1C(=O)N(C)C 226323973 OWSWTBZPVDKSGF-UHFFFAOYSA-N 235.331 1.817 0 40 BDAB COc1cc(OC)c(NC(N)=O)cc1F 88399962 HAHQUKZGFPGLMP-UHFFFAOYSA-N 214.196 1.334 0 40 BDAB CCCC[C@@H](COC)NC(=O)c1cnn(C)c1 96412766 SJSOXEDLBXDDNM-NSHDSACASA-N 239.319 1.355 0 40 BDAB CCN1CCC(n2cccc(N)c2=O)CC1 95097358 NUIMEXUDMKLEKM-UHFFFAOYSA-N 221.304 1.087 0 40 BDAB COc1cccc([C@@H]2CNc3nc[nH]c(=O)c32)c1 96517550 GZGSYAZQXDUOJP-JTQLQIEISA-N 243.266 1.336 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1ccc(C)cc1 96525976 DDMKFWWJCORITA-GHMZBOCLSA-N 204.273 1.226 0 40 BDAB NNc1ccc(Br)nc1Cl 95097657 IDHFJLUKSKCQHA-UHFFFAOYSA-N 222.473 1.783 0 40 BDAB CCO[C@H]1C[C@@H](NC(=O)[C@@H]2CCCO2)C1(C)C 96414168 NASQWOMWWDXZKG-AXFHLTTASA-N 241.331 1.485 0 40 BDAB Cc1nn(CC(F)(F)C(F)(F)F)cc1N 95094025 KZOLXQAXFYNWLR-UHFFFAOYSA-N 229.152 1.971 0 40 BDAB COCCCN1CCN(CCC(C)C)CC1 47867728 WRJCPJVPIHYLNR-UHFFFAOYSA-N 228.380 1.687 0 40 BDAB CC[C@H]1CN(CC(N)=O)CC[C@@H]1c1ccccc1 96445746 FFWSOQPHWCAMLX-JSGCOSHPSA-N 246.354 1.987 0 40 BDAB CCCC[C@@H](C(=O)OC(C)(C)C)[C@@H](N)C(=O)O 91365415 MHFVLQPXHMOQNR-RKDXNWHRSA-N 245.319 1.546 0 40 BDAB CC(C)C[C@H](CO)NCc1ccncc1 40773410 QYFIIZXVJNVTNR-GFCCVEGCSA-N 208.305 1.578 0 40 BDAB Cc1ccc([C@@H](C)O[C@@H]2CCNC2)cn1 252478451 AMQJQFCZDRKDBV-ZYHUDNBSSA-N 206.289 1.830 0 40 BDAB CCCn1nc(C)cc1CNC[C@@H]1CCCO1 256052755 ONFSKPTYQUKULD-ZDUSSCGKSA-N 237.347 1.870 0 40 BDAB CCCCCNc1cc(C(N)=O)n(C)n1 256052706 OIIRYKWPIIWICE-UHFFFAOYSA-N 210.281 1.121 0 40 BDAB CC(=O)N1CC[C@@H](c2ncn3ccsc23)C1 257213045 CFYRWAUTDNDNNC-SECBINFHSA-N 235.312 1.732 0 40 BDAB O=C(c1ccsc1)N1CC[C@H](n2nccn2)C1 253472423 MDRXQHAEXAQZKV-JTQLQIEISA-N 248.311 1.427 0 40 BDAB CCCn1cc(CNCc2c(C)cnn2C)cn1 256054682 XIRBYAWKYOPDEB-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB NCCN(Cc1cccc(F)c1)C1CC1 41056956 BIFMKOHIDLBJBB-UHFFFAOYSA-N 208.280 1.749 0 40 BDAB COc1cccc(-c2cc(C(N)=O)n(C)n2)c1 42384200 DMYUNAVIFVXRAK-UHFFFAOYSA-N 231.255 1.195 0 40 BDAB CCCC(=O)NCCn1cnc2ccccc21 49520144 LXDULVGKGFHCBD-UHFFFAOYSA-N 231.299 1.953 0 40 BDAB CNCC1CCN(C(=O)c2occc2C)CC1 63159634 AOOCYRLZDJAHEO-UHFFFAOYSA-N 236.315 1.660 0 40 BDAB CC(C)(C)C(=O)Nc1cnc(-n2cccn2)nc1 85470341 NAFPTCLNXTYTFD-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB CCN(CC)C(=O)N1CCC[C@@H]1C(C)(C)O 89967685 ZSTCFEBNZOYZAL-SNVBAGLBSA-N 228.336 1.684 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)C[C@H]1F 606301390 SBWZFGAKGSRORE-BWZBUEFSSA-N 247.266 1.712 0 40 BDAB Cc1nc(C(=O)NC[C@H]2CCCO2)ccc1F 1889070482 CVMSRZLUWXACOS-SECBINFHSA-N 238.262 1.438 0 40 BDAB O=C(O)c1cnc2cc(OC(F)F)ccn12 143992176 ZAIVFJFEELLRAR-UHFFFAOYSA-N 228.154 1.634 0 40 BDAB Cc1ccc(C(=O)Nc2ncccc2O)o1 12528259 QKOWCYNDVVPWMY-UHFFFAOYSA-N 218.212 1.941 0 40 BDAB COc1ccc(/C=C\C(=O)N(C)C)cc1 17285895 XFGAKPSPVBVUQL-TWGQIWQCSA-N 205.257 1.797 0 40 BDAB CONC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 164523462 JFNVMIGNJNNKSN-SDDRHHMPSA-N 232.283 1.575 0 40 BDAB O=C1NCCC[C@H]1Cc1cccc(F)c1 157318863 HRLJDIARJCRORV-JTQLQIEISA-N 207.248 1.894 0 40 BDAB CNC(=O)C(=O)Nc1cccc(SC)c1 8737373 DAKIXNBLCFCDHS-UHFFFAOYSA-N 224.285 1.093 0 40 BDAB O=C(O)c1cccc(NC(=O)C(F)(F)F)c1 341305 OWVHKHGMKQTLGA-UHFFFAOYSA-N 233.145 1.886 0 40 BDAB Cc1cc2c(=O)n3c(nc2s1)SCC3 34557392 RELLEPQWCFPPGR-UHFFFAOYSA-N 224.310 1.872 0 40 BDAB COc1cc(C)nc(N[C@H]2C[C@H]3CC[C@H]2O3)n1 107362249 DFEMZOSFNRTBQH-KXUCPTDWSA-N 235.287 1.525 0 40 BDAB NC(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1 57516664 RDXQLBLRDPUFHS-VIFPVBQESA-N 224.304 1.043 0 40 BDAB CCOc1ccccc1NC(=O)c1c[nH]nn1 108630422 ABTMLLYZRPEHHJ-UHFFFAOYSA-N 232.243 1.456 0 40 BDAB O=C(c1cc2ccccc2[nH]c1=O)N1CCCC1 12615553 PKNHXVNULUFAEG-UHFFFAOYSA-N 242.278 1.764 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CCOC2)ccc1C(=O)O 44750074 QJACNHVABKQRDC-SECBINFHSA-N 249.266 1.668 0 40 BDAB O=C1c2cccnc2C(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 102937870 FUMXYMLONDPFTF-UUTMEEIUSA-N 225.247 1.899 0 40 BDAB Nc1ccc(Cl)c(N2CCOCC2)c1 8701856 JWSWWKCLPVZPKW-UHFFFAOYSA-N 212.680 1.759 0 40 BDAB CC(=O)N[C@]1(CO)C[C@H](C)CC(C)(C)C1 97138406 MSSBSHZAPCGWSU-BXKDBHETSA-N 213.321 1.700 0 40 BDAB COc1ccc(-c2c[nH]c3c(=O)[nH]cnc23)cc1 57352333 PZJCZROJVSPXSP-UHFFFAOYSA-N 241.250 1.927 0 40 BDAB C[C@@H](NC(=O)C[C@H]1CCCO1)c1ccncc1 44939264 VDUFZTYPVYKGRG-ZYHUDNBSSA-N 234.299 1.828 0 40 BDAB COC(=O)CCC(=O)N1C[C@H](C)C[C@@H](C)C1 44907062 WZAKHUQGHWNLQD-NXEZZACHSA-N 227.304 1.444 0 40 BDAB C=CC(=O)N1CCN(C)C[C@@H]1c1ccccc1 36334164 RDNPZMSZJDJSTB-CYBMUJFWSA-N 230.311 1.688 0 40 BDAB N[C@H]1CC[C@H](Nc2ncc(F)cn2)CC1 100174046 DWNUAKHSEZZGED-DTORHVGOSA-N 210.256 1.298 0 40 BDAB Cc1nccn1Cc1ccc(CN)cc1 12399149 CEQSLMXHFKCBTN-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB Nc1n[nH]cc1C(=O)Nc1ccccc1F 26475531 FULOEDMEHVCXEC-UHFFFAOYSA-N 220.207 1.383 0 40 BDAB COc1ccccc1CN(CC(N)=O)C1CC1 48581079 VHCBUJMDCZDSHD-UHFFFAOYSA-N 234.299 1.145 0 40 BDAB CCc1ccc([C@@](N)(CC)C(=O)O)cc1 3677074 BRRYTFILRTYCEY-LBPRGKRZSA-N 207.273 1.898 0 40 BDAB CCN(CC)C(=O)NC(=O)C(F)(F)F 28628247 WVSBRRBJLLNPRA-UHFFFAOYSA-N 212.171 1.127 0 40 BDAB FC(F)(F)c1cc([C@@H]2CCCNC2)n[nH]1 19686208 SUYFEJKANXXCAT-ZCFIWIBFSA-N 219.210 1.896 0 40 BDAB in-vitro O=C(NC[C@@H]1CCCO1)c1n[nH]c2ccccc12 5827758 WYPQXQSZNWGUDR-VIFPVBQESA-N 245.282 1.472 0 40 BDAB OCC[C@H]1CCCCN1c1ncc(Cl)cn1 96476778 XDMKFGOJNROGSV-SNVBAGLBSA-N 241.722 1.871 0 40 BDAB NC(=O)N(Cc1cccs1)C[C@H]1CCCO1 71823080 DPHKMEAJPFDPGS-SECBINFHSA-N 240.328 1.808 0 40 BDAB O=C(O)/C=C/C(=O)N[C@H]1CCCc2ccccc21 16972988 YJOHDCRTUHAMIU-BCPZQOPPSA-N 245.278 1.821 0 40 BDAB C[C@H]1C[C@@H]1NC(=O)CCc1ccc(C(=O)O)cc1 97036702 NZUZZTOOBFSNBL-CABZTGNLSA-N 247.294 1.842 0 40 BDAB CCN(CN1CCSC1=S)C1CC1 97120197 WAPRQHPRGWODFX-UHFFFAOYSA-N 216.375 1.762 0 40 BDAB CN(C)C(=O)COc1ncnc2sccc12 9057947 OSNCLNIWSRWFMW-UHFFFAOYSA-N 237.284 1.158 0 40 BDAB C[C@](N)(CCc1ccc(O)cc1)C(=O)O 19488498 HTCMWGAXVKSASC-NSHDSACASA-N 209.245 1.127 0 40 BDAB biogenic,in-vitro O=C(O)[C@H]1CCCCN1C(=O)/C=C/c1ccco1 19433374 FNTJZIVCYKAYBY-XUIVZRPNSA-N 249.266 1.759 0 40 BDAB Cc1nccc(N)c1I 71255419 QXLNGQDQSRPWMI-UHFFFAOYSA-N 234.040 1.577 0 40 BDAB N[C@@H]1CCN(C(=O)Cc2c(F)cccc2F)C1 95045469 ALHBYUQMDNHQEZ-MRVPVSSYSA-N 240.253 1.067 0 40 BDAB CC(C)c1noc(N(C)CC(C)(C)O)n1 95449395 GVQKQEIDKJDFTB-UHFFFAOYSA-N 213.281 1.400 0 40 BDAB Cn1ccc(C(=O)Nc2ccc(F)nc2)cc1=O 95423988 QXKNRFYOMUDJST-UHFFFAOYSA-N 247.229 1.172 0 40 BDAB C[C@@H](CC1CCCC1)C(=O)N1CCNC(=O)C1 74686529 QNBPTDSJZCOYAX-JTQLQIEISA-N 238.331 1.161 0 40 BDAB CNC(=O)CSc1ccc(COC)cc1 89386185 XQRBWSUSQHWIPN-UHFFFAOYSA-N 225.313 1.671 0 40 BDAB C[C@@H](NC(=O)c1cc(N)n(C)n1)c1ccccc1 408716590 OOQFSFGQHWLERJ-SECBINFHSA-N 244.298 1.493 0 40 BDAB Cn1cc(NC(=O)Cc2cccc(F)c2)cn1 25305317 XAKIPETWIZACBA-UHFFFAOYSA-N 233.246 1.740 0 40 BDAB Cc1nc(CN2CC[C@H]3CC[C@@H](C2)N3C)oc1C 74996022 OYCAPQVZADGNLY-OLZOCXBDSA-N 249.358 1.960 0 40 BDAB CCCC[C@H](C)C(=O)N1C[C@H](C)O[C@H](CO)C1 302384382 NCNDHQRBXMDYHC-SRVKXCTJSA-N 243.347 1.421 0 40 BDAB c1ccc2nc(O[C@H]3CCNC3)cnc2c1 52018277 KCNRIVPBPIRPBV-VIFPVBQESA-N 215.256 1.371 0 40 BDAB CN[C@H](C(N)=O)c1ccc(C(F)(F)F)cc1 37869917 SEZGNACPMHKMFM-QMMMGPOBSA-N 232.205 1.451 0 40 BDAB CCCS(=O)(=O)/C=C\S(=O)(=O)CCC 31484296 YTPMCWYIRHLEGM-FPLPWBNLSA-N 240.346 1.107 0 40 BDAB CS(=O)(=O)Nc1ccc(N2CCCC2)nc1 36352852 OPTLLAFROACGKP-UHFFFAOYSA-N 241.316 1.053 0 40 BDAB CNCCN1CCO[C@H](c2ccccc2)C1 72220375 XDEIKBZVVFWWRM-ZDUSSCGKSA-N 220.316 1.279 0 40 BDAB OCCNC[C@@H]1CCCCN1Cc1ccccc1 79393477 PKTIFHATFXDHRS-HNNXBMFYSA-N 248.370 1.623 0 40 BDAB COCCNC(=O)Nc1nnc(SC)s1 35590149 ACMVXOKQSJCNLL-UHFFFAOYSA-N 248.333 1.028 0 40 BDAB Clc1ccccc1CN[C@@H]1CCNC1 72202838 WQUXRRLSOUZDQR-SNVBAGLBSA-N 210.708 1.792 0 40 BDAB Cc1cc(Cl)nc(N2CCC[C@H](O)C2)n1 72203224 YPQOMZPPRLBPDY-QMMMGPOBSA-N 227.695 1.400 0 40 BDAB CCN(CC)S(=O)(=O)c1cnccc1NC 70588594 NSEFXBLYCZECBY-UHFFFAOYSA-N 243.332 1.154 0 40 BDAB CN1C(=O)[C@@H](N)[C@H]1c1cccc(Cl)c1 72228278 QDRNLGISBRNDKC-DTWKUNHWSA-N 210.664 1.180 0 40 BDAB Cc1nc2c(N3CCC(C)CC3)ncnc2[nH]1 72240947 NACXDVZEMCXPFC-UHFFFAOYSA-N 231.303 1.898 0 40 BDAB Cn1c(N2CCC(CO)CC2)nc2ccccc21 79048837 RYJJCPYKJSKTNS-UHFFFAOYSA-N 245.326 1.782 0 40 BDAB C[C@@H]1CNCCN1CCc1ccccc1 41213215 AIBKALAREQBOCN-GFCCVEGCSA-N 204.317 1.523 0 40 BDAB CCCCc1nnc(CSCC(=O)O)o1 223766186 JWAXTKBUZIMNSE-UHFFFAOYSA-N 230.289 1.730 0 40 BDAB O=C(N[C@H]1CCOC1)c1ccnc2ccncc12 225553184 HOZDLNDKQOAGSA-VIFPVBQESA-N 243.266 1.149 0 40 BDAB C[C@@H](CO)CS[C@@H]1C[C@H](C)OC1=O 80614437 DQIWBTCXKTXIFD-BIIVOSGPSA-N 204.291 1.052 0 40 BDAB OC1CCN(c2ccc(C(F)(F)F)nn2)CC1 40448237 QOPOCAIWPRTTDO-UHFFFAOYSA-N 247.220 1.457 0 40 BDAB Cc1cc(-c2ccc(C(=O)O)o2)n(C)n1 85392436 JAZNGEDSXHLHTD-UHFFFAOYSA-N 206.201 1.687 0 40 BDAB O=C(OC1CCNCC1)c1cc(Cl)ccn1 42768350 GTGRVTUPUSWYNC-UHFFFAOYSA-N 240.690 1.644 0 40 BDAB O=C(O)C(F)(F)[S@](=O)c1cccs1 88099767 FZCTYYUFUYHTKJ-ZDUSSCGKSA-N 226.225 1.533 0 40 BDAB O=C(OC[C@H]1CCCNC1)c1ccco1 42768436 XIZORANKTGWNJD-VIFPVBQESA-N 209.245 1.436 0 40 BDAB CCc1ccc(CNC[C@@H]2CCCO2)[nH]1 226019309 JIKDWZPEDLBDQO-LBPRGKRZSA-N 208.305 1.846 0 40 BDAB COc1ccc([C@@H]2CC(CN)=NO2)cc1 222550700 WWVNAPGWSDIAQC-NSHDSACASA-N 206.245 1.471 0 40 BDAB CNC(=O)c1snnc1-c1cccs1 225786611 OHDWKAZBFIGMPG-UHFFFAOYSA-N 225.298 1.626 0 40 BDAB C[C@@H]1C[C@@H](NC(=O)C2(CF)CCC2)CCO1 335417634 KGQQWTHYKRASMO-ZJUUUORDSA-N 229.295 1.810 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)Cc3ccccn3)C[C@H]2O1 96045724 XDWXNBCDAAXMLZ-NTZNESFSSA-N 246.310 1.260 0 40 BDAB O=C([C@H]1OCCc2ccccc21)N1CCCO1 97370229 KEZAQRDHVLYGDF-LBPRGKRZSA-N 233.267 1.464 0 40 BDAB NCCn1nc(-c2ccncc2)c2c1CCCC2 231566006 YFXTVLWQUKXGQC-UHFFFAOYSA-N 242.326 1.783 0 40 BDAB CCOc1c(C)cccc1CNCCN 95094949 VPSXPSXKNKJUDE-UHFFFAOYSA-N 208.305 1.442 0 40 BDAB CC(C)CN1CCC[C@]2(CCC(=O)N2)CC1 96071913 JIRWYTLNGSMKPY-ZDUSSCGKSA-N 224.348 1.777 0 40 BDAB COCCCNc1cc(C(N)=O)c(F)cc1F 96427527 PINBMRXGLBTADG-UHFFFAOYSA-N 244.241 1.512 0 40 BDAB CC(C)CCN1CCOC2(CCNCC2)C1 96531579 HKZTXNXVXLPTNM-UHFFFAOYSA-N 226.364 1.487 0 40 BDAB O=c1[nH]ccn2nc(-c3ccccc3)c(CO)c12 85397328 WMLLRNZTPLGTSB-UHFFFAOYSA-N 241.250 1.182 0 40 BDAB O=c1oc(O)nc2c(F)c(F)c(F)c(F)c12 258834176 ONUWCKQCDIPLLU-UHFFFAOYSA-N 235.092 1.450 0 40 BDAB Clc1ncc(C2=NCCN2)c(Cl)n1 585090250 WOFGVXVWFNFUCE-UHFFFAOYSA-N 217.059 1.133 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2C1=O 953091103 AUEBDNZJJXDWHN-SFYZADRCSA-N 211.261 1.790 0 40 BDAB O=C(NC[C@H]1CCCO1)c1ccsc1 74716999 OMDYJQQWXXSYGU-SECBINFHSA-N 211.286 1.657 0 40 BDAB O=C(NC1CC2(CSC2)C1)c1cnc[nH]1 871510869 BSLRCTIVQPVKJU-UHFFFAOYSA-N 223.301 1.035 0 40 BDAB CCOC(=O)C(C(=O)OCC)C12CC(C1)C2 953019018 QWNCCWQETVLMHP-UHFFFAOYSA-N 226.272 1.529 0 40 BDAB C[C@@H]1CC(C)(C)C[C@H]1NC[C@@H]1CN(C)CCO1 192391489 OFMIVYPOMNICHY-JHJVBQTASA-N 240.391 1.731 0 40 BDAB CCOCCN(C)[C@@H](CO)c1cccc(F)c1 95396847 SQJXLORUXVDONJ-ZDUSSCGKSA-N 241.306 1.827 0 40 BDAB CCOC(=O)[C@H](N)CCCc1ccccc1 34570815 CURLCEALMUDCBW-GFCCVEGCSA-N 221.300 1.900 0 40 BDAB C[C@@H]1C[C@H]1c1ccc(/C=C2\NC(=S)NC2=O)o1 8117596 JVNZIWJHDVMTDO-VSTXPTRRSA-N 248.307 1.748 0 40 BDAB CCS(=O)(=O)Nc1cc(F)ccc1F 14254769 GLUYHQHQLQKNOF-UHFFFAOYSA-N 221.228 1.726 0 40 BDAB O=C(N[C@@H]1CCCOC1)c1cc(C2CC2)on1 19292212 LRLJDPDIUDCVHF-SECBINFHSA-N 236.271 1.461 0 40 BDAB COCC(=O)N1CCC[C@@H]1c1ccccn1 19695473 RKVHVQZUTRLIEP-LLVKDONJSA-N 220.272 1.392 0 40 BDAB OCCN1CCN(c2cccc(Cl)c2)CC1 19785884 HYPXXPJLGDQJDV-UHFFFAOYSA-N 240.734 1.454 0 40 BDAB O=C(O)/C=C/c1cncc(Br)c1 2507203 PSCWUGHUOHMPAK-OWOJBTEDSA-N 228.045 1.942 0 40 BDAB Cc1noc(C)c1C(=O)OCC(=O)c1ccc[nH]1 3416631 ZQYCJNTWDOZRDC-UHFFFAOYSA-N 248.238 1.659 0 40 BDAB COc1cc(C(=O)N(C)C)cc2c1OCCO2 21768650 VFNGYDWYQUJAQF-UHFFFAOYSA-N 237.255 1.168 0 40 BDAB O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC1 9378414 PHURNMRAJHIDSS-UHFFFAOYSA-N 227.267 1.923 0 40 BDAB O=C1NC(=O)[C@H](Cc2ccccc2Cl)N1 1711865 BTNIWPXSQRXGKA-QMMMGPOBSA-N 224.647 1.091 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CO 33839283 MDVYIGJINBYKOM-FDYHWXHSSA-N 230.348 1.817 0 40 BDAB endogenous,in-man O=C1NCCCC[C@@H]1Nc1ccc2c(c1)OCO2 20056494 VEFDXLUKBXJKNA-JTQLQIEISA-N 248.282 1.496 0 40 BDAB COC[C@@H](C)NC(=O)c1sccc1C 40161030 FEFGCKKLPDGWPL-MRVPVSSYSA-N 213.302 1.821 0 40 BDAB Cc1ccc(C(=O)N2CCSCC2)cc1O 20257487 MISPFNKDKVYVFU-UHFFFAOYSA-N 237.324 1.890 0 40 BDAB in-vitro CON(C)C(=O)c1[nH]c2c(c1C)C(=O)CCC2 40460901 ZVEAJEIDIWASAL-UHFFFAOYSA-N 236.271 1.476 0 40 BDAB C[C@H](c1ccncc1)N1CCC(N)CC1 20521508 BSKFVHPAVOWLBA-SNVBAGLBSA-N 205.305 1.566 0 40 BDAB in-vitro Cn1ccnc1SCCNC(=O)C1CCC1 32748234 COAXLWSEEKWUJO-UHFFFAOYSA-N 239.344 1.429 0 40 BDAB CC[C@@H](C)NS(=O)(=O)c1cccc(F)c1 24002617 MPUGHUQPPKUEFJ-MRVPVSSYSA-N 231.292 1.903 0 40 BDAB Cc1cc(Br)cc2ncnn12 1857793653 VTYXEXDSBCDDSD-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB Cn1nnnc1SCc1c(F)cccc1F 337876 NJUQHCNCNLCKPX-UHFFFAOYSA-N 242.254 1.781 0 40 BDAB COc1cnc(-c2ccccn2)nc1N(C)C 1385884 HHWOVFWQFLUAJI-UHFFFAOYSA-N 230.271 1.613 0 40 BDAB O=C(NC1(C(=O)O)CCCC1)C(F)(F)F 1732826 OQXFDWCFWJQCPA-UHFFFAOYSA-N 225.166 1.062 0 40 BDAB CCc1cc(C)c(C(=O)N(CC)CC(=O)O)o1 95989429 PWFCDRPOFJTGBK-UHFFFAOYSA-N 239.271 1.697 0 40 BDAB O=C(O)[C@]1(c2ccccc2)CCCNC1 2028530 NGAQYEWHRMQFMH-GFCCVEGCSA-N 205.257 1.392 0 40 BDAB O=C(CCN1CC1)OC[C@H]1C[C@@H]2C=C[C@H]1C2 4775907 YJJWAVDDGORMNZ-GRYCIOLGSA-N 221.300 1.448 0 40 BDAB O=C(O)c1ccn(-c2ccccc2F)n1 26513703 VMURDAHWBSKSRM-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro Cc1ccc(C(=O)NC[C@H]2CCCO2)cn1 27397337 CWGQJAIPWWCSGT-LLVKDONJSA-N 220.272 1.299 0 40 BDAB O=c1c2ccccc2cnn1CN1CCCC1 28708179 NCFHOGNSMHEQMI-UHFFFAOYSA-N 229.283 1.450 0 40 BDAB Oc1nc(-c2ncccn2)nc2ccc(F)cc12 48623161 KOLHBOGVEFKNTM-UHFFFAOYSA-N 242.213 1.932 0 40 BDAB C[C@H](c1ccccc1)N1CCOC(=O)C1=O 20723581 ASOIKESQKXJUJL-SECBINFHSA-N 219.240 1.133 0 40 BDAB CCc1sc(C(=O)OCC(=O)NC)cc1C 13105394 ALKYOOLLMVQALB-UHFFFAOYSA-N 241.312 1.522 0 40 BDAB CCN(CC)C(=O)[C@H]1CNc2ccccc2O1 3888889 XJTHRBQWPWCLMJ-GFCCVEGCSA-N 234.299 1.728 0 40 BDAB Clc1nccc(N2CCSCC2)n1 39614140 RPWSDNURTKMYOG-UHFFFAOYSA-N 215.709 1.683 0 40 BDAB CO[C@@H](CNC(=O)c1ccon1)C(C)(C)C 73212851 LMWCFUSBNUIMFZ-VIFPVBQESA-N 226.276 1.466 0 40 BDAB Cc1cc(=O)n(CC(=O)O)c2c(C)cccc12 4992630 YYXUCGMHRWHUQW-UHFFFAOYSA-N 231.251 1.703 0 40 BDAB COc1ccc(F)cc1-c1cnc(N)cn1 83891420 BPIYETFPOZBOKC-UHFFFAOYSA-N 219.219 1.874 0 40 BDAB CC(C)CC(=O)Oc1ccc(-n2cnnn2)cc1 15838948 YPKUPDANRXDNRB-UHFFFAOYSA-N 246.270 1.614 0 40 BDAB CC(C)=CCN(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O 84093694 AZEKOFUKIRALTA-NEPJUHHUSA-N 245.388 1.850 0 40 BDAB CN(Cc1cnccn1)c1nc2ccccc2[nH]1 91484123 CWNACLMRGSDZOA-UHFFFAOYSA-N 239.282 1.989 0 40 BDAB COC(=O)CCC(=O)N[C@H]1CCCC[C@@H]1C 69416646 RQMCHDSJEPAGLI-UWVGGRQHSA-N 227.304 1.635 0 40 BDAB O=C(NC1CCCCC1)[C@@H]1CCCNC1 19408979 VFIIKPDGRULRPR-SNVBAGLBSA-N 210.321 1.435 0 40 BDAB O=C(NCCc1ccccc1)[C@H]1CCCN1 19412282 VMZJWMLESLZMMJ-GFCCVEGCSA-N 218.300 1.097 0 40 BDAB CN(C)c1ncncc1NC(=O)NCCCF 96008031 XWNXFBSPTRHSTJ-UHFFFAOYSA-N 241.270 1.024 0 40 BDAB Cc1cc(OCCOCC(F)(F)F)nn1C 96007439 CEWPJFGYLZFNNO-UHFFFAOYSA-N 238.209 1.686 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCc1cccnc1 61721229 WKUDJIBRRJAJEL-NXEZZACHSA-N 248.282 1.055 0 40 BDAB COCC(=O)Nc1cc(C)c(C)cc1N 20157574 VIAARZAFCFJOSF-UHFFFAOYSA-N 208.261 1.471 0 40 BDAB c1coc(-c2nc(C3CCNCC3)n[nH]2)c1 64875521 KXCWWXUANTYHBI-UHFFFAOYSA-N 218.260 1.532 0 40 BDAB Cc1ccnc(N2CCCC[C@H]2CO)n1 61859763 WZAOJISDIVJRHX-JTQLQIEISA-N 207.277 1.136 0 40 BDAB CC(C)c1cc(-c2nnc(N)s2)n(C)n1 408717796 URRKENOMBXCHDZ-UHFFFAOYSA-N 223.305 1.644 0 40 BDAB O=S(=O)(NCC1CCCCC1)C1CC1 38678655 LNMXPUFIJRRZDB-UHFFFAOYSA-N 217.334 1.649 0 40 BDAB CC(=O)N(C)c1cccc(N(C)C(C)=O)c1 3845795 JODAJEXBBSLXFB-UHFFFAOYSA-N 220.272 1.652 0 40 BDAB biogenic CCS(=O)(=O)C1(Br)CC1 217751121 QMRPCRSTUAUXNX-UHFFFAOYSA-N 213.096 1.306 0 40 BDAB Cc1cc(CNC(=O)OC(C)(C)C)c[nH]c1=O 72222710 QZWUMJYKXCRXAL-UHFFFAOYSA-N 238.287 1.708 0 40 BDAB COC[C@H]1CN(c2ccc(O)cc2)C(=O)O1 39397188 MBSIOZVFOWKTIH-SNVBAGLBSA-N 223.228 1.364 0 40 BDAB CN(C)[C@@H](CO)c1ccc(F)cc1F 70452784 BFQJMLGUHRXYIP-JTQLQIEISA-N 201.216 1.560 0 40 BDAB Cc1occc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C 73988269 AWCQOQOBVOIDMC-NEPJUHHUSA-N 248.326 1.897 0 40 BDAB CCOC(=O)[C@@H](N)[C@H](C(C)C)N(CC)CC 72210523 GMTBAXOOAFAWOT-QWRGUYRKSA-N 230.352 1.243 0 40 BDAB CCc1ccc(OCC(=O)N(C)C)cc1 20117155 GTJSRQCSHLQLHH-UHFFFAOYSA-N 207.273 1.716 0 40 BDAB NCCN1CCC[C@@H]1c1ccc(F)cc1 32553282 MZVHCSFZBODWPW-GFCCVEGCSA-N 208.280 1.921 0 40 BDAB O=c1c2ccncc2ncn1CCOCC1CC1 126502696 MTORZSGEOCLVGG-UHFFFAOYSA-N 245.282 1.218 0 40 BDAB O=C(O)[C@H]1CCCN1c1nc2ccccc2o1 38008206 XZDROSVGWGPGLE-SECBINFHSA-N 232.239 1.881 0 40 BDAB C[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C 38237678 BCTTWADLQPDUFB-RKDXNWHRSA-N 245.319 1.739 0 40 BDAB C[C@H](N)c1cc2c([nH]c1=O)CCCCC2 72226562 GSOKJNGNGZTRTF-QMMMGPOBSA-N 206.289 1.664 0 40 BDAB O=C(O)[C@H]1C[C@@]12CCOc1ccc(F)cc12 217037074 NLELASJUJRQTIP-BXKDBHETSA-N 222.215 1.951 0 40 BDAB NCc1ccc(N2CCCOC2=O)cc1 41054553 UJWDWDOPAZMMAI-UHFFFAOYSA-N 206.245 1.492 0 40 BDAB Cc1ccc(-c2nnsc2C(N)=O)cc1 225772345 VTDHPUVXHLJPAU-UHFFFAOYSA-N 219.269 1.612 0 40 BDAB CNC(=O)c1ccc(Cn2nc(C)cc2C)cc1 139950090 DMRHNOQEWRMNTM-UHFFFAOYSA-N 243.310 1.908 0 40 BDAB O=C(O)c1ccc2c(c1)CC[C@@H](C(=O)O)N2 40539587 CCZFVMBBVJAIGF-VIFPVBQESA-N 221.212 1.196 0 40 BDAB Cc1cc(N2CCC[C@H](C(=O)O)C2)ncn1 40726770 SSLAGUFHXBEOQA-VIFPVBQESA-N 221.260 1.086 0 40 BDAB OCc1cccc(-c2nn3cnnc3s2)c1 41126808 QUKVHKFEFYRJTL-UHFFFAOYSA-N 232.268 1.345 0 40 BDAB CCO[C@@H](Cc1ccc(F)cc1)C(=O)O 220172759 XVABJCUSXDVQFW-JTQLQIEISA-N 212.220 1.858 0 40 BDAB O=Cc1cccn(Cc2cccnc2)c1=O 82371200 ZPEVTBGCVKLZIC-UHFFFAOYSA-N 214.224 1.104 0 40 BDAB C[C@H](N)CN(CCN(C)C)Cc1ccccc1 96523924 KFHPBHBZPAETEQ-ZDUSSCGKSA-N 235.375 1.397 0 40 BDAB CS(=O)(=O)C(Cl)(Cl)C(=O)C1CC1 96518120 ZMLGRQNTKFNAHW-UHFFFAOYSA-N 231.100 1.142 0 40 BDAB Cn1cccc1-c1nc([C@H]2CCCN2)no1 96511461 FNIDLEUETZOJDF-MRVPVSSYSA-N 218.260 1.500 0 40 BDAB CC(C)N1CCC[C@@H](Nc2cnn(C)c2)C1=O 96003872 WJXRAJLNPWVQPX-LLVKDONJSA-N 236.319 1.231 0 40 BDAB NC(=S)Nc1cccc(Br)n1 98073391 QAIACEDQLCMXOP-UHFFFAOYSA-N 232.106 1.500 0 40 BDAB Cc1cc2ccccc2c(NC[C@H](O)CO)n1 97103095 NQWGICSNKUETFS-NSHDSACASA-N 232.283 1.308 0 40 BDAB O=C(O)C(=O)c1ccc(Cl)c(F)c1 95731446 PJCUCLHYVJFRSY-UHFFFAOYSA-N 202.568 1.746 0 40 BDAB CNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cccs1 96181184 JSEYCMGUVMIGOH-XVKPBYJWSA-N 238.312 1.014 0 40 BDAB CCOC(=O)[C@H](O)C(F)(F)c1ccc(F)cc1 95470341 FUZQLFQIAOYDFN-VIFPVBQESA-N 248.200 1.842 0 40 BDAB Cc1nc(C2CC2)cc(N2CC[C@H](C(=O)O)C2)n1 96516899 YRKHWBFSKJLCTF-JTQLQIEISA-N 247.298 1.573 0 40 BDAB O=C(Nc1cccnc1Cl)c1cnsn1 97041434 UVIHCRSIEOKXSW-UHFFFAOYSA-N 240.675 1.839 0 40 BDAB O[C@H]1CN(Cc2ccccc2)CC[C@@]12CCCO2 257276065 NSFSBCGIFPBYJW-GJZGRUSLSA-N 247.338 1.802 0 40 BDAB CN1C[C@@H](Cc2noc(C(C)(C)F)n2)CC1=O 897130499 XLSSNGIEUZILIF-ZETCQYMHSA-N 241.266 1.295 0 40 BDAB COCC(=O)N1CC(Cc2cccc(C)c2)C1 85458230 JRUNAYOWCRZZKY-UHFFFAOYSA-N 233.311 1.642 0 40 BDAB CC/C=C(\C)C(=O)N1CCOC(C)(C)C1 102941863 OBCNFZRKLYBSOQ-UXBLZVDNSA-N 211.305 1.980 0 40 BDAB CCCCS(=O)(=O)NC[C@@H](O)[C@@H](C)CC 96417506 VRIDJOFTIMDJGT-VHSXEESVSA-N 237.365 1.113 0 40 BDAB CSc1nnc(-c2cccnc2)n1C 2523554 NKVOUZLZOILULQ-UHFFFAOYSA-N 206.274 1.599 0 40 BDAB C[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C 23508774 BKITXDSDJGOXPN-YUMQZZPRSA-N 200.282 1.119 0 40 BDAB in-vitro COC(=O)N[C](C(=O)O)c1ccccc1 1560406073 KUXYUFPJHFGYGU-UHFFFAOYSA-N 208.193 1.007 0 40 BDAB CN(CCOc1cccc(Cl)c1)CC(N)=O 14093969 PFMKRJGXGGUGMW-UHFFFAOYSA-N 242.706 1.136 0 40 BDAB COC(=O)c1ccnc2cc(N)ccc12 1857789658 RZBCVSOQMCUCRI-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB Nc1ccccc1SCC(=O)N1CCCC1 19484242 ZBLXVKMQDIVSBV-UHFFFAOYSA-N 236.340 1.983 0 40 BDAB O=C(O)CCn1cnc2cc(F)c(F)cc21 19408003 FVQRKYMRDLFRFR-UHFFFAOYSA-N 226.182 1.789 0 40 BDAB in-vitro CCOc1ccccc1N[C@@H](C)C(N)=O 7057001 HSFVSFJWISEIQN-QMMMGPOBSA-N 208.261 1.371 0 40 BDAB c1ccc([C@H]2COC(c3cnccn3)=N2)cc1 1942114474 LSZGSJFTOXBLGG-GFCCVEGCSA-N 225.251 1.995 0 40 BDAB O=C(c1cccnc1)N1CCC2(CCNC2)CC1 257738863 YMSFNPDAGXORLY-UHFFFAOYSA-N 245.326 1.297 0 40 BDAB c1cc(CCN2CCC3(COC3)C2)sn1 931062255 OCNPAPDDUWARDX-UHFFFAOYSA-N 224.329 1.408 0 40 BDAB CC(=O)N[C@H]1C(=O)N(C)c2ccc(C)cc21 8047431 NPDHDBVDIKXBDI-LLVKDONJSA-N 218.256 1.149 0 40 BDAB Cc1csc(CNC(=O)c2ccncc2)n1 40033911 KVMKQDVJVFFPHY-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB CCNC(=O)c1cccc(Nc2ncccn2)c1 30806372 PBWWULZXAGUHFG-UHFFFAOYSA-N 242.282 1.970 0 40 BDAB Cc1n[nH]c(NCCc2ccc(F)cc2)nc1=O 41603554 MNEHHIGEEOSRFP-UHFFFAOYSA-N 248.261 1.267 0 40 BDAB CC[C@]1(C)NC(=S)N(CCC(C)C)N1 93671 SZLPPHMQUGYSKB-SNVBAGLBSA-N 215.366 1.853 0 40 BDAB Cc1cc(NC(=O)c2ccccc2)n(C)n1 165050 KKPCKDOFGRYLNK-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB O=C(C(=O)N1CC1)c1c[nH]c2ccccc12 1575646 JJSMTUKHOAKIDA-UHFFFAOYSA-N 214.224 1.193 0 40 BDAB CN(C)C(=O)Oc1ccc([C@@H]2CCCN2C)cn1 1695369 WWJUDKWORQNUFC-NSHDSACASA-N 249.314 1.909 0 40 BDAB Cc1cc(NC(=O)c2ccco2)nc(C)n1 6501175 IYWXAMQUQGNFBQ-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB CCCCNC(=O)C(=O)N[C@H]1CCCC[C@H]1C 6648053 DLQOSNOUOZSFLB-MNOVXSKESA-N 240.347 1.598 0 40 BDAB NCCCP(CCCN)c1ccccc1 2560534 OEHBMEXOPYWPKQ-UHFFFAOYSA-N 224.288 1.491 0 40 BDAB CCOc1ccc(CNCCCNC)cc1 8324073 XUSRHJFUGQTKAN-UHFFFAOYSA-N 222.332 1.784 0 40 BDAB CC(C)NC(=O)c1cn2ccccc2n1 32667719 GFLQLJTWSZDOAA-UHFFFAOYSA-N 203.245 1.473 0 40 BDAB COC(=O)[C@H]1CCC(=O)N1c1ccccc1 11894855 STZZOCFZROLYDA-SNVBAGLBSA-N 219.240 1.355 0 40 BDAB C[C@@H](C(=O)N(C)C)N1CCCCCCC1 32751331 AKAPCQRBSVJRJU-NSHDSACASA-N 212.337 1.729 0 40 BDAB CC(C)NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 32892683 IQNYDUKFBQOJMP-ZACCUICWSA-N 223.316 1.906 0 40 BDAB CCn1nc(C)c2ncnc(NCCOC)c21 57280060 HPMNGWJTYCKLMQ-UHFFFAOYSA-N 235.291 1.213 0 40 BDAB CCc1n[nH]c(SCC(=O)N[C@@H](C)CC)n1 21896318 SFJIZOMJOWIDPM-ZETCQYMHSA-N 242.348 1.374 0 40 BDAB Cc1nc(Sc2ccc3nnnn3n2)oc1C 22406318 MKVIKHPPDHYVDX-UHFFFAOYSA-N 248.271 1.275 0 40 BDAB COC(=O)C[C@@H]1CNc2ccccc2NC1=O 22126921 PMJWVSIECMLHOT-MRVPVSSYSA-N 234.255 1.230 0 40 BDAB CC[C@H](C)NC(=O)N[C@H](C)c1cnn(C)c1C 47577819 VWKQUESSPMMKSP-DTWKUNHWSA-N 238.335 1.887 0 40 BDAB Fc1ccc(CNCCn2cccn2)cc1 42351812 TWJMKCPKNKXHET-UHFFFAOYSA-N 219.263 1.812 0 40 BDAB CC(C)[C@H](C)NC(=O)c1cccc(C(N)=O)c1 23081755 AFOBJIGDVJWUMB-VIFPVBQESA-N 234.299 1.560 0 40 BDAB O=C(O)COc1ccccc1CNC1CC1 62716842 IEEBCTOFYGYDAE-UHFFFAOYSA-N 221.256 1.402 0 40 BDAB O=C(Nc1cn[nH]c1)OCC(F)(F)F 35764336 OCPXUIQUCQWUSD-UHFFFAOYSA-N 209.127 1.521 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1c1ccc(CN(C)CC(N)=O)o1 16433615 WIYPYWHOBHNHDU-SCZZXKLOSA-N 222.288 1.320 0 40 BDAB CCn1ccnc(Oc2ccc(C)nc2)c1=O 91007938 GZPJVDNIJPEYPL-UHFFFAOYSA-N 231.255 1.759 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC[C@@H]2O 38302401 SOFQURHPMOOMIL-UTLUCORTSA-N 227.304 1.909 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c(C)n1 70076448 LNEQAIBFAXYPOL-QWRGUYRKSA-N 247.342 1.521 0 40 BDAB CCC(=O)N(C)CC(=O)Nc1ccc(C)cc1 8375396 IVFUXAJDRZCPCM-UHFFFAOYSA-N 234.299 1.802 0 40 BDAB C[C@@H]1C[C@H](N2CCCCCCC2)C(=O)O1 69658455 GWLINXJLVCCKFQ-MNOVXSKESA-N 211.305 1.957 0 40 BDAB Cc1nc2n(n1)C[C@@H](NCc1ccc(C)o1)CC2 69772860 VKFNYQSEACADGP-NSHDSACASA-N 246.314 1.593 0 40 BDAB Nc1ccc(F)cc1Cn1ccsc1=O 70914196 ICUKPDVYQGKGRQ-UHFFFAOYSA-N 224.260 1.679 0 40 BDAB in-vitro Cc1ccc(C)c(NCC(=O)N2CCNC2=O)c1 9379287 VKNWYRFHLPPYSF-UHFFFAOYSA-N 247.298 1.267 0 40 BDAB Clc1cnc(NC2CCNCC2)nc1 72202975 SZZIJPLJDCTNAC-UHFFFAOYSA-N 212.684 1.294 0 40 BDAB C[C@H](O)c1nc2c(C3CCCC3)n[nH]c2c(=O)[nH]1 72233466 BGSNHLFNRHZRRW-LURJTMIESA-N 248.286 1.357 0 40 BDAB CC1(CCNC(=O)c2ccsc2)OCCO1 97115773 YPNCLJPZNQRDQY-UHFFFAOYSA-N 241.312 1.631 0 40 BDAB CCOc1ccc(N[C@@H]2CCN(C)C2=O)cn1 94987859 DXEZZOGCCUTLFB-SNVBAGLBSA-N 235.287 1.123 0 40 BDAB CCOCCC(=O)N[C@H]1C[C@](C)(OC)C1(C)C 76091485 ZJOIZBAMZWMDJN-GWCFXTLKSA-N 243.347 1.733 0 40 BDAB COC[C@H](NC(=O)N[C@H]1C[C@H]1C)c1ccco1 84688877 QSRMQHCNERCQAP-UTLUCORTSA-N 238.287 1.675 0 40 BDAB Oc1ncnc2nc(-c3ccccc3)ncc12 73667086 GFBGODKWXVJSIS-UHFFFAOYSA-N 224.223 1.792 0 40 BDAB COC(=O)C1(Br)CCOCC1 95883700 IRZPHSPDRUMIIN-UHFFFAOYSA-N 223.066 1.104 0 40 BDAB in-vitro CCOCCC(=O)N1C[C@@H](C)C[C@H](C)C1 20169122 IRPGDJVLQGHZOD-QWRGUYRKSA-N 213.321 1.918 0 40 BDAB CC(C)(CNC(=O)C1CCCC1)S(C)(=O)=O 75093791 MAAHEJLGYZOOEO-UHFFFAOYSA-N 247.360 1.116 0 40 BDAB c1ccc2c(c1)CCN=C2c1cnsn1 33570039 MTSDMSSOODJZGV-UHFFFAOYSA-N 215.281 1.932 0 40 BDAB COc1cccc([C@@H](N)c2ncccn2)c1 37467208 WIHBQXORYKGIRT-LLVKDONJSA-N 215.256 1.533 0 40 BDAB O=S(=O)(NCCc1cccs1)C1CC1 38489985 AJZDOWZERUHLCG-UHFFFAOYSA-N 231.342 1.372 0 40 BDAB CSc1ccc(CN[C@@H](C)C(=O)O)cc1 35388793 MWBPELQOBDYQSK-QMMMGPOBSA-N 225.313 1.971 0 40 BDAB CC[C@H](O)c1cnc(N2CCNCC2)cc1C 72223577 AXQZRDVYCKTUEF-LBPRGKRZSA-N 235.331 1.243 0 40 BDAB Cc1ccc(CN[C@H]2CCC[C@@H]2N)cc1 218871593 SLQCEYKQQSWTIW-STQMWFEESA-N 204.317 1.964 0 40 BDAB CN1CCC[C@H](c2cccc(CCC(=O)O)n2)C1 72344304 ZMGYRYBRWXVLHA-NSHDSACASA-N 248.326 1.908 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccco1 35702136 NOYOJUCVPYPLDD-JTQLQIEISA-N 210.277 1.221 0 40 BDAB CCOC(=O)c1cc(-c2cnn(C)c2)no1 72336358 VAYVRVYBHCMSHH-UHFFFAOYSA-N 221.216 1.252 0 40 BDAB COC(=O)[C@H]1CCc2c1c1cc(N)ccc1n2C 217910892 ASWVJPIDTXVGCD-VIFPVBQESA-N 244.294 1.963 0 40 BDAB Cc1cc(Cl)nc(N2CCC[C@@H](CO)C2)n1 72203236 CPDCKNXDNOYVJR-SECBINFHSA-N 241.722 1.647 0 40 BDAB CC(C)N1CCN(c2ccc([C@H](C)O)cn2)CC1 72225611 OFVVRQQCGDDLAK-LBPRGKRZSA-N 249.358 1.665 0 40 BDAB CNC(=O)[C@]1(C)CCCN(c2ccc(C)nn2)C1 72382128 ZYHINZHARIZFQD-CYBMUJFWSA-N 248.330 1.138 0 40 BDAB CCOC(=O)NCCC(=O)N1CCC(C)CC1 40088290 GBGLSLIHGLAUOE-UHFFFAOYSA-N 242.319 1.381 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)C(C)C 32648304 KOJRZHWUMSZFKI-UHFFFAOYSA-N 209.293 1.309 0 40 BDAB Cc1cccc(C(=O)N(C)S(C)(=O)=O)c1 83767127 UOFZQEYJVJMXKE-UHFFFAOYSA-N 227.285 1.027 0 40 BDAB CNC(=O)COc1cccc(C(F)(F)F)c1 41103622 RSOXYLLFCCYXGC-UHFFFAOYSA-N 233.189 1.830 0 40 BDAB N[C@@H](CC(=O)O)c1cccnc1Cl 44197652 GSEPWXQOPVEDFD-LURJTMIESA-N 200.625 1.210 0 40 BDAB Fc1ccc(NCCCO[C@H]2CCOC2)nc1 225822234 FRUNAIPDENKREZ-NSHDSACASA-N 240.278 1.828 0 40 BDAB COCCn1c(C(=O)O)cc2occc21 96516210 WCXIRMIKUSHWSP-UHFFFAOYSA-N 209.201 1.579 0 40 BDAB Brc1cnc2c(c1)CCNC2 95642441 YKDQJOHDORCJFU-UHFFFAOYSA-N 213.078 1.490 0 40 BDAB Nc1cc(-n2ccnn2)cc(C(F)(F)F)c1 145902497 ZRBXUFFVHZOKQB-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CCOCc1nc(C)sc1C(=O)O 96526306 STJWREXNZQUXDH-UHFFFAOYSA-N 201.247 1.686 0 40 BDAB O=C1[C@H](C2CCOCC2)N=C(O)N1C1CCC1 330247656 FTMMJUJPNQSVQJ-JTQLQIEISA-N 238.287 1.090 0 40 BDAB CC[C@@](NC(=O)c1cccnc1)(C(N)=O)C(C)C 97237936 GMEXTGOAOZGQGG-ZDUSSCGKSA-N 249.314 1.102 0 40 BDAB c1ccc2c(c1)ncn2CCCN1CCNCC1 96523646 GZAHSFIPVBWKGY-UHFFFAOYSA-N 244.342 1.332 0 40 BDAB C[C@H]1CN([C@@H](C)c2nc(C3CC3)no2)CCO1 51179900 KERBMEGJNIOMFH-IUCAKERBSA-N 237.303 1.729 0 40 BDAB c1cnc([C@H]2CCCN2Cc2c[nH]cn2)cn1 257334473 YGBKMMBMEJUTKF-GFCCVEGCSA-N 229.287 1.537 0 40 BDAB Cc1c(C(=O)O)nnn1-c1cccnc1Cl 575415101 QHYJKWZMHDDDDL-UHFFFAOYSA-N 238.634 1.322 0 40 BDAB CO[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)Cc2cccn2C1 575406293 WOMPYYRGTFQJSC-KGYLQXTDSA-N 248.326 1.501 0 40 BDAB CC(C)CNC(=O)c1nn(C(C)C)cc1N 685936618 LAMKVHVPXMJSFQ-UHFFFAOYSA-N 224.308 1.432 0 40 BDAB CC(C)NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 34916062 LKASRJODHZQXOF-LLVKDONJSA-N 246.310 1.564 0 40 BDAB O=C1NCCc2cc(Br)ncc21 95635297 FUAUSSVPYSMDDX-UHFFFAOYSA-N 227.061 1.130 0 40 BDAB in-vitro CCOCCN1CCN(CC(F)(F)F)CC1 72301279 TXZKYOMFBPBYRL-UHFFFAOYSA-N 240.269 1.203 0 40 BDAB CCOC(=O)CN1CCSC[C@H](C)C1 190477178 FAYWMGIUBOMMLA-SECBINFHSA-N 217.334 1.234 0 40 BDAB Cc1nnc(NC(=O)Cc2ccccc2)nc1C 5001136 KAUJVLVXDGMLHL-UHFFFAOYSA-N 242.282 1.670 0 40 BDAB CC[C@H](NC(=O)OC(C)(C)C)C(C)=O 39091323 OYMVICMFVPPYRS-QMMMGPOBSA-N 201.266 1.879 0 40 BDAB Cn1cc(-c2nnc([C@@H]3CCCC[C@H]3N)o2)cn1 1908512000 CBDASQYHGUWKFX-NXEZZACHSA-N 247.302 1.455 0 40 BDAB Cc1noc(C)c1S(=O)(=O)NCC(C)C 7375545 RNTFWGBASNNJPY-UHFFFAOYSA-N 232.305 1.226 0 40 BDAB CC(C)(O)[C@H]1CCCN1C[C@H]1CCOC1 110695188 FYKVCLZELDVPPY-GHMZBOCLSA-N 213.321 1.258 0 40 BDAB Cc1nccn1CC1CN(c2ncc(F)cn2)C1 1889081513 NWKAFXKSMPQWMO-UHFFFAOYSA-N 247.277 1.257 0 40 BDAB CC1(C)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1 5415375 NKZDPBSWYPINNF-XAVMHZPKSA-N 230.260 1.014 0 40 BDAB O=C(Cn1ccccc1=O)NC1CCCCCC1 13015560 AKOONUISXVHOSC-UHFFFAOYSA-N 248.326 1.687 0 40 BDAB CC[C@H](C)NC(=O)C[C@@H](N)c1ccccc1 19434714 YIKLYLZBWHRKCS-CMPLNLGQSA-N 220.316 1.991 0 40 BDAB O=C(c1cc(F)ccc1F)N1CCCNCC1 19475674 LBYKWFFXRNGVDN-UHFFFAOYSA-N 240.253 1.400 0 40 BDAB CCCNc1nnc(S[C@@H](C)C(N)=O)s1 8249866 YUHSDZIUBGDOTH-YFKPBYRVSA-N 246.361 1.326 0 40 BDAB COCCCNC(=S)N1C[C@H](C)O[C@H](C)C1 13828409 RVHOOLRJFVZYQP-AOOOYVTPSA-N 246.376 1.007 0 40 BDAB O=C(O)CN(C(=O)CC[C@H]1CCCO1)C1CC1 37588906 VZQBMUGJHJMNAZ-SNVBAGLBSA-N 241.287 1.021 0 40 BDAB C[C@H](NC(=O)c1ccccn1)c1ccncc1 27404992 PWFQGRXGIRDQLD-JTQLQIEISA-N 227.267 1.968 0 40 BDAB CC(C)(C)c1ccc(=N[C@@H]2CC[C@H]2O)[nH]n1 585297352 BDPJRQFQRVFUCE-RKDXNWHRSA-N 221.304 1.131 0 40 BDAB CCOC(=O)CC(=O)C(F)(F)Cl 100111814 ILOXLVPMINVBMG-UHFFFAOYSA-N 200.568 1.340 0 40 BDAB O=C(O)c1cnc(Cc2ccccc2)[nH]c1=O 20134324 CQGRPRHGLJHRRU-UHFFFAOYSA-N 230.223 1.059 0 40 BDAB CON/C=C/c1nc(SC)nnc1C 100322977 VOKPATFUCCGRKH-SNAWJCMRSA-N 212.278 1.024 0 40 BDAB Cc1nc2ccc(Cl)cc2c2nc(N)nn12 1505451 YOFIGETWMRLLHC-UHFFFAOYSA-N 233.662 1.822 0 40 BDAB O=C(O)[C@H](O)[C@H](c1ccccc1)N1CCCCC1 1690371 DMFRKOCLWZRURL-QWHCGFSZSA-N 249.310 1.659 0 40 BDAB CCCC(SCC(=O)O)SCC(=O)O 1737657 LLDPAPYAHJMAEU-UHFFFAOYSA-N 238.330 1.748 0 40 BDAB O=C(C[C@H]1COCCN1)OCc1ccccc1 2527103 KQXPHVYRJYTGTM-LBPRGKRZSA-N 235.283 1.108 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccnn2C)C1 2807300 NLCJBAICTQGDTJ-SECBINFHSA-N 207.277 1.292 0 40 BDAB O=C(O)C(C(=O)O)[C@@H]1CCc2ccccc21 2510339 HTVUUKAYJQDTHI-SECBINFHSA-N 220.224 1.502 0 40 BDAB in-vitro OCCO[C@H]1CC[C@@H](O)[C@H]2CCCC[C@@H]12 4786766 KJPLKCWVWHHLOA-QCNOEVLYSA-N 214.305 1.325 0 40 BDAB Clc1ccccc1CN1C[C@@H]2C[C@@H]1CN2 100232256 RUCVFCCPYNTBEC-WDEREUQCSA-N 222.719 1.886 0 40 BDAB Cn1ccnc1COc1ccc(C=O)cc1 337619 DMUKYFSMBNHCHM-UHFFFAOYSA-N 216.240 1.812 0 40 BDAB in-vitro COC(=O)CCC(=O)Nc1ccccc1C 9233504 YMHYBIUQTLLGFN-UHFFFAOYSA-N 221.256 1.887 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cn1 22177320 APKXQOVSNDHCQM-LLVKDONJSA-N 248.282 1.327 0 40 BDAB CC1=CC[C@H]2C(=O)N(c3cc(C)on3)C(=O)[C@@H]2C1 811605 WCFKYBKMASJUKU-NXEZZACHSA-N 246.266 1.829 0 40 BDAB O=C(NC1CC1)C1[C@@H]2[C@@H]1[C@@H]1C3CC4[C@@H]([C@H]41)[C@@H]32 100586348 XUHHGPGOEJXCPW-XNOMHFLSSA-N 215.296 1.269 0 40 BDAB C[C@@H]1CNCCN1C[C@H](O)c1ccccc1 54374496 OFTPWUUIHZKGMS-YPMHNXCESA-N 220.316 1.014 0 40 BDAB in-vitro NCc1nnnn1-c1ccc(Cl)c(Cl)c1 54744214 ANQUTSWBIRNXME-UHFFFAOYSA-N 244.085 1.428 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1ccccc1OC 24366970 VGWTXZJBXIHFIV-VIFPVBQESA-N 238.287 1.588 0 40 BDAB Cc1ccc(/C=C/C(=O)N2CCOCC2)o1 1456324 JZHLIDAWIHOYJZ-SNAWJCMRSA-N 221.256 1.460 0 40 BDAB O=C1Nc2c(F)cc(Br)cc2C1=O 22174338 YLDKCLPACIIYJC-UHFFFAOYSA-N 244.019 1.723 0 40 BDAB [O-][n+]1ccc(-c2nnc3n2CCCCC3)cc1 3172957 SIDMFVGLNFZSIE-UHFFFAOYSA-N 230.271 1.305 0 40 BDAB Cc1ccccc1CNC(=O)[C@H](C)n1cncn1 27581466 UZNJMYMMCFBDCB-NSHDSACASA-N 244.298 1.464 0 40 BDAB N[C@@H]1CCCN(c2ccccc2Cl)C1=O 70061730 XVBRVRUTRBSVGR-SECBINFHSA-N 224.691 1.794 0 40 BDAB in-vitro COc1ccc(NC(=O)NCC2CC2)cn1 48019435 DVGYNXBLKQHTSB-UHFFFAOYSA-N 221.260 1.622 0 40 BDAB CCCn1nc(C(=O)OC)c2ccccc2c1=O 3325462 SQGHKZDIYRAKPC-UHFFFAOYSA-N 246.266 1.593 0 40 BDAB COCc1ccccc1NC(=O)N(C)C 48355727 MACGGRYQOXJUBJ-UHFFFAOYSA-N 208.261 1.927 0 40 BDAB CN(C)NC(=S)Nc1ccc2conc2c1 409202958 VQYDAHOIRFPRFC-UHFFFAOYSA-N 236.300 1.591 0 40 BDAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)NC1=O 3410587 ROSLVZUWIGWQNX-CYBMUJFWSA-N 230.267 1.230 0 40 BDAB in-vitro O=C1CN(c2nc3ccccc3s2)CCN1 12948830 QADJFAPVMUPXSK-UHFFFAOYSA-N 233.296 1.233 0 40 BDAB CCCNC(=O)c1ccc(-n2cncn2)cc1 12908050 JLGZFTCFUTYODZ-UHFFFAOYSA-N 230.271 1.407 0 40 BDAB COC(=O)CCC(=O)N[C@@H]1CCCC[C@@H]1C 69416648 RQMCHDSJEPAGLI-VHSXEESVSA-N 227.304 1.635 0 40 BDAB C[C@H](NC(=O)C(=O)NC1CC1)c1ccccc1 3664629 COVZYYQPDNSDME-VIFPVBQESA-N 232.283 1.142 0 40 BDAB C[C@@H](NS(=O)(=O)C1CC1)C(C)(C)CN(C)C 75110002 WWVMMOOGPGKMKB-SECBINFHSA-N 248.392 1.045 0 40 BDAB O=C(O)[C@H]1CCNC[C@H]1C1CCCCC1 82953699 RMYNXWGIAILSQP-QWRGUYRKSA-N 211.305 1.877 0 40 BDAB Cc1cnc(NC(=O)[C@H]2CSCN2)s1 19427920 BAIIPFMJIYPTFD-ZCFIWIBFSA-N 229.330 1.053 0 40 BDAB in-vitro O=C(C[C@@H]1C=CCC1)NCc1ncc[nH]1 70651475 VMZYDPMEGPHQEA-SECBINFHSA-N 205.261 1.382 0 40 BDAB Cc1ccsc1CN[C@H]1CCS(=O)(=O)C1 19772603 NEVTUOXMXBKTFQ-VIFPVBQESA-N 245.369 1.333 0 40 BDAB CNS(=O)(=O)c1cccc(Cl)c1Cl 9337885 IXQQODJESGRDGF-UHFFFAOYSA-N 240.111 1.902 0 40 BDAB Cc1sc(C(=O)O)cc1CS(C)(=O)=O 75772277 QQXAMBWDNXSHOB-UHFFFAOYSA-N 234.298 1.299 0 40 BDAB in-vitro COC(=O)[C@](F)(Cl)C(F)(F)Cl 72265751 WPHTWHHNRDKENO-GSVOUGTGSA-N 210.966 1.896 0 40 BDAB in-vitro CN(C)C(=S)Oc1cccc(C=O)c1 95347606 MUYCLUPTJQTZPT-UHFFFAOYSA-N 209.270 1.724 0 40 BDAB in-vitro CC[C@@H](C)[C@H](C)NCCC(=O)N(C)CC 95462637 QLNGLKHGGCZPQR-MNOVXSKESA-N 214.353 1.879 0 40 BDAB Cc1ocnc1CNC(=O)[C@@H]1CC[C@H](C)O1 95450891 NYJXLUQJBCMFCP-XVKPBYJWSA-N 224.260 1.167 0 40 BDAB COC(=O)[C@@H](C)N1Cc2ccccc2C1=O 95836545 CKDOYKILUYJVAL-MRVPVSSYSA-N 219.240 1.204 0 40 BDAB CC(C)CCC(=O)N1CC[S@@](=O)C(C)(C)C1 79070892 SHKZJKRPQHEYBY-INIZCTEOSA-N 245.388 1.792 0 40 BDAB CCO[C@@H](C)C(=O)N[C@H](CC)c1ncc[nH]1 95945624 KARUGCHZUKHTRZ-DTWKUNHWSA-N 225.292 1.402 0 40 BDAB COCCCCCN[C@H](C)[C@@H](C)CO 95941351 YDTLSCPIBFAYMI-WDEREUQCSA-N 203.326 1.410 0 40 BDAB CC(C)(C)CC(C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1 64219316 WJWZAVFUZDCFEF-ZJUUUORDSA-N 243.347 1.467 0 40 BDAB CCC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 67800957 ZWSZUPSKOFVBGU-VIFPVBQESA-N 242.319 1.522 0 40 BDAB Cc1ccc(NC(=O)N[C@H](C)C(=O)O)cc1 6300391 VNMHKGDEXLJPNL-MRVPVSSYSA-N 222.244 1.590 0 40 BDAB biogenic COc1cccc2c(=O)cc(C(=O)O)oc12 6485090 FRLMMCULHNSRQO-UHFFFAOYSA-N 220.180 1.500 0 40 BDAB biogenic CON(C)C(=O)[C@@H]1CCN1C(=O)OC(C)(C)C 38998805 AYNAJTJLWNLXBC-QMMMGPOBSA-N 244.291 1.016 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccccn1 71287674 NRVDFMSOFBOUBQ-RKDXNWHRSA-N 234.255 1.377 0 40 BDAB CCOC(=O)[C@@H](N)C1(N2CCCC2)CCCC1 72210552 IQZALQICGRCWAB-LLVKDONJSA-N 240.347 1.285 0 40 BDAB CONC(=O)N[C@@H](C)Cc1cccc(OC)c1 79036060 BEMSBFGZUAAOAU-VIFPVBQESA-N 238.287 1.487 0 40 BDAB Cc1cc(C(=O)NC(C)(C)C)nc(Cl)n1 72209262 ZPCVBKSOLUTGFY-UHFFFAOYSA-N 227.695 1.967 0 40 BDAB CC(=O)N1C[C@]2(C)[C@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3 216292563 NSPMPDHJHHKHFR-WKSBVSIWSA-N 237.299 1.498 0 40 BDAB Cc1cccc([C@@H]2CCCN(C(=O)CN)C2)n1 72383392 QDAVSWBEVQNBLZ-LLVKDONJSA-N 233.315 1.055 0 40 BDAB CN1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C 77031830 VYYZBKDBMOBMBG-IUCAKERBSA-N 212.293 1.310 0 40 BDAB COC[C@@](C)(O)CNC(=O)NC1CCCCC1 70057646 YRAUJKXGGSHLQR-LBPRGKRZSA-N 244.335 1.016 0 40 BDAB COc1cccc(CN(C)CC(=O)N(C)C)c1 42976398 LQGCPMQCIZXCDO-UHFFFAOYSA-N 236.315 1.215 0 40 BDAB COC(=O)c1ccnc(OC)c1Cl 47202601 OAIYQBVDTKVXER-UHFFFAOYSA-N 201.609 1.530 0 40 BDAB Cc1ccc(SCc2n[nH]c(N)n2)cc1 40163928 XZHGXSDQCLXPED-UHFFFAOYSA-N 220.301 1.988 0 40 BDAB O=c1cc(C2CCCCC2)nc(CO)[nH]1 72207445 BYUCOCIRPVYKNC-UHFFFAOYSA-N 208.261 1.310 0 40 BDAB CNC(=O)CSCCc1csc(C)n1 225642779 BJOGNZZZMBVKIU-UHFFFAOYSA-N 230.358 1.473 0 40 BDAB CC(C)c1nc(CC2CCNCC2)n[nH]1 86573461 RFILZIDFIVSHQW-UHFFFAOYSA-N 208.309 1.470 0 40 BDAB CSCC[C@@](C)(O)CNC(=O)C1CC1 75157375 NYHMTVGMUGTVBD-SNVBAGLBSA-N 217.334 1.017 0 40 BDAB C[C@H]1[C@@H](C(=O)O)CC(=O)N1Cc1ccccc1 81926019 ZIVQKPVGSLVHBO-ONGXEEELSA-N 233.267 1.508 0 40 BDAB N#Cc1cc(Br)c2cccnn12 143953452 QGFNFLBDLOUNNP-UHFFFAOYSA-N 222.045 1.968 0 40 BDAB O=C(OCc1ccccc1)N1CC2(CCNC2)C1 95803828 FORJRUCMUSZSIG-UHFFFAOYSA-N 246.310 1.619 0 40 BDAB N[C@@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1 96517459 ZFULEVVFEHJNFL-LLVKDONJSA-N 229.283 1.341 0 40 BDAB O=C1NC2(CCC2)Nc2cccc(F)c21 90661416 YWZQHZPBPMNHNV-UHFFFAOYSA-N 206.220 1.861 0 40 BDAB CC(C)(C)OC(=O)N(CC(N)=O)CC1CC1 96430452 LTLKNUIFWDGCJF-UHFFFAOYSA-N 228.292 1.119 0 40 BDAB FC(F)(F)c1cnc2c(c1)NCCO2 95642123 RSSFGMXGARZYEW-UHFFFAOYSA-N 204.151 1.905 0 40 BDAB Cc1cc(N2CCC(C(=O)N(C)C)CC2)ncn1 257261823 LIYFVSSEOZGDJH-UHFFFAOYSA-N 248.330 1.090 0 40 BDAB Cc1ccc(Nc2nccc(C3CNC3)n2)nc1 257248816 JFIKROUIVDGTOP-UHFFFAOYSA-N 241.298 1.610 0 40 BDAB CCn1cc(CNC(=O)OC(C)(C)C)cn1 266217776 QHCIXCYAMCHIJX-UHFFFAOYSA-N 225.292 1.928 0 40 BDAB COC(=O)[C@H](C)Nc1cnn(-c2ccccc2)c1 82711316 BXROBQGMRGMJCH-JTQLQIEISA-N 245.282 1.846 0 40 BDAB CCOC(=O)c1nnc(C(C)C)s1 72206869 ZTTMTGYJLPUEIX-UHFFFAOYSA-N 200.263 1.838 0 40 BDAB in-vitro CN1Cc2c(Br)ccc(N)c2C1=O 98178548 HNICQRGHCAJOPK-UHFFFAOYSA-N 241.088 1.617 0 40 BDAB in-vitro O=C(O)/C=C\c1ccc(/C=C/C(=O)O)s1 100021390 FHZOVGZTZSYHJD-CIIODKQPSA-N 224.237 1.944 0 40 BDAB CCCC[C@@H](N)C(=O)N1CCO[C@@H](CCC)C1 195554869 VCSCHZWKMCYFOK-NWDGAFQWSA-N 242.363 1.531 0 40 BDAB OCc1noc(-c2ccc(Cl)cc2)n1 76770 PLRDZVBEOOYILK-UHFFFAOYSA-N 210.620 1.882 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CN[C@]2(C)C1 238183284 ODUCJWIZYUPUQF-GZMMTYOYSA-N 212.293 1.215 0 40 BDAB Cc1n[nH]c2oc(=O)c3ccccc3c12 5478874 UNIATRJVNFDJDH-UHFFFAOYSA-N 200.197 1.978 0 40 BDAB in-vitro O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nccs1 12403000 LCKNJCZOPSAXKE-HTQZYQBOSA-N 234.280 1.599 0 40 BDAB OC[C@H]1[C@H](/C=C\c2ccoc2)ON2CCC[C@@H]12 12495848 WSCBDIITFNPYBC-QYPKGILQSA-N 235.283 1.680 0 40 BDAB Nc1ccc(N2CCC[C@@H]2CO)c(F)c1 42433922 YZXCIBJLCHUNDV-SECBINFHSA-N 210.252 1.369 0 40 BDAB CCCC(=O)N[C@H](O)C(Cl)(Cl)Cl 2009782 AVFRDELHYNUUQR-RXMQYKEDSA-N 234.510 1.591 0 40 BDAB Cc1oncc1CN(C)[C@@H]1COC[C@H]1F 585296509 ATCQMFDXBDQGBO-NXEZZACHSA-N 214.240 1.152 0 40 BDAB CCN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 2361751 CBAPIPXZVRTSIJ-LBPRGKRZSA-N 237.324 1.824 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCO[C@@H](C(=O)O)C1 215631088 PCGLJGXKSGRHSC-JGVFFNPUSA-N 245.275 1.143 0 40 BDAB COC(=O)c1coc(=O)c2ccccc12 175997 YCZBJTNKYCLBET-UHFFFAOYSA-N 204.181 1.580 0 40 BDAB COc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1 256646 ANNYQLWWOKDEJI-PRHODGIISA-N 234.255 1.548 0 40 BDAB CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1 2044824 XFNWPISIHLSULE-LBPRGKRZSA-N 246.266 1.096 0 40 BDAB in-vitro COc1ccc(-c2cncnc2)cc1C=O 20357637 BTQNEGKTJZGCPC-UHFFFAOYSA-N 214.224 1.965 0 40 BDAB in-vitro C=CC(=O)OCCOc1ccc(C(=O)O)cc1 2525456 UBHQPRAAGGFDID-UHFFFAOYSA-N 236.223 1.493 0 40 BDAB CS[C@@H](C)C(=O)NCc1ccncc1 40523260 CGMZVUGPOMDVIA-QMMMGPOBSA-N 210.302 1.449 0 40 BDAB Cc1ncsc1C(=O)N[C@H](C)[C@@H]1CCCO1 40533940 SMGSZXXPBATJLV-APPZFPTMSA-N 240.328 1.749 0 40 BDAB O=C(CCN1C(=O)[C@H]2C[C@@H]2C1=O)c1ccccc1 100935843 WGXNVVAELKLOLK-QWRGUYRKSA-N 243.262 1.264 0 40 BDAB COc1cccc(C(=O)Nc2nncs2)c1 4167694 UMVWXZHHIZNLAO-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB in-vivo CCc1nnc(S)n1NCc1cccn1C 7601995 NJYSKLTVZHHKOR-UHFFFAOYSA-N 237.332 1.211 0 40 BDAB Cc1nn(C)c2ncc(NC(=O)C(C)C)cc12 32899780 ZCPHOTYIQUEPPB-UHFFFAOYSA-N 232.287 1.871 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)CCO1 32865143 DQFXBZKZFRSCBS-LLVKDONJSA-N 248.326 1.614 0 40 BDAB Cc1nn(-c2ccccc2Cl)nc1C(=O)O 9280271 WKJKQDISXLZXQM-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB CC(C)(C)OC(=O)Nc1ncc(C(=O)O)o1 22014311 GRSZRACHQGSPBM-UHFFFAOYSA-N 228.204 1.720 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@H](CO)C(C)(C)C 33683545 AZHJHZWFJVBGIL-QMMMGPOBSA-N 217.309 1.918 0 40 BDAB COCc1ccccc1C(=O)N[C@H](C)C(=O)O 37434697 WUANBNIPKPUNEB-MRVPVSSYSA-N 237.255 1.036 0 40 BDAB CCC(=O)N1C[C@H](C(=O)O)Oc2ccccc21 22211294 LKZVOCDGBFYMTL-SNVBAGLBSA-N 235.239 1.275 0 40 BDAB COCC(=O)N(C)[C@H]1CCc2ccccc21 42700526 LXYRZEPSPZMNCU-LBPRGKRZSA-N 219.284 1.779 0 40 BDAB O=C(O)C1(c2ccc3c(c2)OCCO3)CC1 34973929 QVXPITFURMQHIV-UHFFFAOYSA-N 220.224 1.574 0 40 BDAB Cc1cc(C(=O)O)c(=O)n(-c2ccccc2)c1 114376795 JVBBTOOJZQKVED-UHFFFAOYSA-N 229.235 1.844 0 40 BDAB Fc1cccc(CN2CCOCC2)c1F 48374182 GUOZMKSOACFTDX-UHFFFAOYSA-N 213.227 1.797 0 40 BDAB Cc1cc(CN(C)C(=O)NCc2cc[nH]n2)no1 48333358 NFWPOAHKGLJWKQ-UHFFFAOYSA-N 249.274 1.048 0 40 BDAB COCCN1CCN(CC2CCCC2)CC1 69624033 WSNQLYFBTICNLA-UHFFFAOYSA-N 226.364 1.441 0 40 BDAB CCn1nnc(-c2ccc(F)c(C)c2)n1 65849664 KFJJAUDYHOHVAP-UHFFFAOYSA-N 206.224 1.808 0 40 BDAB CN1C(=O)[C@@H](N)c2cc(Br)ccc21 90225629 QRMFCHHYDJJHOI-QMMMGPOBSA-N 241.088 1.425 0 40 BDAB in-vitro O=C(O)[C@H]1O[C@@H]1c1ccc(Br)cc1 67801476 ZKCWMIQZGVVZPR-SFYZADRCSA-N 243.056 1.974 0 40 BDAB O=C1C/C(=C\c2ccc3[nH]ccc3c2)C(=O)N1 70666628 XTRATUSFCGKHKC-UXBLZVDNSA-N 226.235 1.598 0 40 BDAB biogenic CCC(=O)c1cc2c(s1)OCC(=O)N2 96190897 MQPWVCWGASBFOM-UHFFFAOYSA-N 211.242 1.672 0 40 BDAB CC(C)CC(=O)N1CCC[C@H](n2cncn2)C1 75583658 MELIQRHJLVLGJG-NSHDSACASA-N 236.319 1.488 0 40 BDAB CNCC(=O)N1CCC[C@@H]1c1ccccc1OC 83906200 KUYKJNOAXQFBFT-GFCCVEGCSA-N 248.326 1.578 0 40 BDAB Cc1noc(C)c1Cc1nc(N(C)C)no1 84025476 JCOAXQXXGJEITO-UHFFFAOYSA-N 222.248 1.331 0 40 BDAB CC(C)(C)[C@@H](CO)NC(=O)NCc1ccco1 84169117 VGRPRVYXEVCXDZ-SNVBAGLBSA-N 240.303 1.486 0 40 BDAB O=C(C1=COCC1)N1CCC[C@@H](c2ccn[nH]2)C1 72285165 JGIBRJIQLZHXQK-SNVBAGLBSA-N 247.298 1.420 0 40 BDAB COc1ccc2c(c1)CCC[C@@H]2CNC(=O)CO 97095333 JQBSBDFBIUIPDG-LLVKDONJSA-N 249.310 1.224 0 40 BDAB Nc1ccc(-n2ccc(C(=O)O)n2)c(F)c1 72339688 FIWHRRFQJRQFLW-UHFFFAOYSA-N 221.191 1.292 0 40 BDAB in-vitro C[C@H]1C[C@@H](c2ccccc2)n2nc(CO)nc2N1 95471721 IDRWZYUGCHZKQR-ONGXEEELSA-N 244.298 1.564 0 40 BDAB CCCC1(CNC(=O)N2CCOCC2)CC1 95413845 ZKQKNNHFDBYLOE-UHFFFAOYSA-N 226.320 1.609 0 40 BDAB CCN(CC(=O)NOC(C)(C)C)C1CC1 95979830 CSDYOKUWHSJPPV-UHFFFAOYSA-N 214.309 1.317 0 40 BDAB COc1ccc(C(=O)CC(C)=O)cc1F 20375803 HJUOGLSAGGSPMI-UHFFFAOYSA-N 210.204 1.996 0 40 BDAB Cn1cc(Cl)c(-c2nnc(N)s2)n1 408717513 DVSXXTLXZFNDND-UHFFFAOYSA-N 215.669 1.174 0 40 BDAB O=C1CCc2cc3c(cc2N1)NCCC3 3844912 UJESBINIPWIYCT-UHFFFAOYSA-N 202.257 1.929 0 40 BDAB biogenic O=C(c1cc2ccccn2c1)N1CCOCC1 35459892 HTCBJVXNDHNHEL-UHFFFAOYSA-N 230.267 1.412 0 40 BDAB C[C@@H](Sc1ccccn1)C(=O)N(C)C 32741562 BTYFWUCCSCJOGL-MRVPVSSYSA-N 210.302 1.650 0 40 BDAB CC[C@H](C)[C@H](N)C(=S)N1CCSC1 75629729 IXFPGXSAFSQMGY-YUMQZZPRSA-N 218.391 1.694 0 40 BDAB COc1ccc(OC)c(N[C@@H]2CCC[C@H]2N)c1 218880292 DUQITFNAVYQLPW-GHMZBOCLSA-N 236.315 1.996 0 40 BDAB COc1ccc([C@](C)(O)CN)cc1Cl 36159290 IZHLOHHRFUOGBT-SNVBAGLBSA-N 215.680 1.515 0 40 BDAB COc1ccc(-c2ncc(N)cn2)cc1OC 36895538 KEUGHKSUEBOAQK-UHFFFAOYSA-N 231.255 1.743 0 40 BDAB OC[C@H](c1ccc(F)cc1)N1CCOCC1 70453090 IHLGQOAUIZJICT-GFCCVEGCSA-N 225.263 1.191 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 78207819 NFLYKUNPBFDIJV-MBJXGIAVSA-N 248.370 1.585 0 40 BDAB Nc1nnc(COc2ccccc2F)o1 43830229 CMEYZSPUASCQEZ-UHFFFAOYSA-N 209.180 1.370 0 40 BDAB CCS[C@H]1CC[C@@H](N(C)S(C)(=O)=O)C1 84811809 VAKMPKBEVNHFTQ-BDAKNGLRSA-N 237.390 1.552 0 40 BDAB O=C(O)c1ccccc1-n1cc(CF)nn1 225808934 HVNPCUHXYRENGM-UHFFFAOYSA-N 221.191 1.435 0 40 BDAB NC(=O)c1csc(Cc2ccccc2F)n1 89814040 MBMVWVVZDXFNKU-UHFFFAOYSA-N 236.271 1.972 0 40 BDAB Cc1cnc(NCc2cccnc2)c(N)c1 82533972 KZUCMYAXYOBNBT-UHFFFAOYSA-N 214.272 1.979 0 40 BDAB Cc1ccc([C@H](O)C2(CN)CC(C)C2)o1 85396187 DVDPFRSYJHOCLP-HBWJCNCUSA-N 209.289 1.996 0 40 BDAB CN(C)C(=O)N1C[C@H]2NCc3ccccc3[C@@H]2C1 96268941 NQDZNLSAVLJURM-QWHCGFSZSA-N 245.326 1.239 0 40 BDAB NCc1cccc(S(=O)(=O)C(F)(F)F)c1 91252803 YQPOVRLFYHVUFY-UHFFFAOYSA-N 239.218 1.439 0 40 BDAB CC[C@H](C)[C@@H](C)NCCC(=O)N(C)CC 95462636 QLNGLKHGGCZPQR-WDEREUQCSA-N 214.353 1.879 0 40 BDAB Cc1ncccc1CN1CCC[C@@]1(C)C(=O)O 383879737 CMLDGDWLUYMUDC-ZDUSSCGKSA-N 234.299 1.829 0 40 BDAB COC[C@@H]1CC2(CCNCC2)CN1C(C)C 96215229 FMBKLPISGLWYSJ-LBPRGKRZSA-N 226.364 1.485 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@H]1c1ccc(F)cc1 256052232 MMESDOYNVGBLPW-QWRGUYRKSA-N 220.247 1.199 0 40 BDAB c1cnc(Nc2nccnc2[C@@H]2CCCN2)cn1 257294039 QSEGUDDOSXMQAY-VIFPVBQESA-N 242.286 1.435 0 40 BDAB Clc1ccccc1CN1C[C@H]2C[C@H]1CN2 253492985 RUCVFCCPYNTBEC-MNOVXSKESA-N 222.719 1.886 0 40 BDAB COC(=O)c1ccc(N)c2c1O[C@H](C)C2 616567625 DENBEJMFSXOAQR-ZCFIWIBFSA-N 207.229 1.379 0 40 BDAB O=c1c(O)c[nH]c2c(Br)cccc12 685937895 ZQAKTVVZWNIYFS-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB CN(C)C(=O)c1nn(C2CCCC2)cc1N 685936030 ATYFESCVPPKWBC-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB CCCNC(=O)NCc1ccccc1OC 58619605 KKPDWUCRQLAUJP-UHFFFAOYSA-N 222.288 1.904 0 40 BDAB CC[C@H](Cc1ccccc1)N(C)CC(N)=O 76040469 JJLWLDVOKZYMFP-GFCCVEGCSA-N 220.316 1.425 0 40 BDAB CC[S@@](=O)CC(=O)NCCC1CCCCC1 95417708 IELCQYLIQBIXGM-INIZCTEOSA-N 245.388 1.842 0 40 BDAB COc1cc2cnc(O)cc2cc1OC 166876667 ABGRUHODZWXRCB-UHFFFAOYSA-N 205.213 1.958 0 40 BDAB CNC(=O)C(C)(C)CN[C@@H](C)CC1CC1 95462766 IATIXHKPSAWPHP-VIFPVBQESA-N 212.337 1.537 0 40 BDAB COP(=O)(CCCCC(=O)O)OC 2507499 NCSZKSVBCWBXLZ-UHFFFAOYSA-N 210.166 1.727 0 40 BDAB Cc1nc(Cn2cnc3ccsc3c2=O)no1 31788840 IZDRIUSAXZZXCI-UHFFFAOYSA-N 248.267 1.198 0 40 BDAB CC(C)[C@](C)(NC(=O)c1ccccc1)C(=O)O 5457559 AQSKGOWSJYFPSV-ZDUSSCGKSA-N 235.283 1.916 0 40 BDAB Cc1nc2cc(C(=O)N(C)C)ccc2o1 200744256 CQBLRFQNMWERKI-UHFFFAOYSA-N 204.229 1.838 0 40 BDAB CSc1nc(C)c(CCC(=O)O)c(C)n1 4207046 KVVJWSSSKDKJHV-UHFFFAOYSA-N 226.301 1.833 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](CN)C[C@H]21 250588158 IFSVNJDRRULWFT-HBNTYKKESA-N 240.347 1.981 0 40 BDAB Clc1nc2ccccc2nc1Nn1cnnc1 408758242 XEYNSYLUVXNEAN-UHFFFAOYSA-N 246.661 1.750 0 40 BDAB CN1C(=O)N[C@H](c2ccccc2)C2=C1COC2=O 12416658 SNLNGQSRHJCDOH-LLVKDONJSA-N 244.250 1.194 0 40 BDAB CP(C)(=O)c1ncc(Br)cn1 1887622378 CXGGWIFQTNZZNP-UHFFFAOYSA-N 235.021 1.487 0 40 BDAB Nc1cc(C(=O)O)cc2ccc(C(=O)O)cc12 2048532846 XGMNSOVAVAALPH-UHFFFAOYSA-N 231.207 1.818 0 40 BDAB Nc1cccc2c1C(=O)N(C1CC1)C2=O 20244435 GOFGGQZPDQXLNB-UHFFFAOYSA-N 202.213 1.027 0 40 BDAB in-vitro Cc1cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)no1 18241197 SSJFYMQRXCTMAV-IUCAKERBSA-N 232.239 1.439 0 40 BDAB Cc1ccc([C@H]2NC(=S)NC2=O)cc1 28405674 XSGZJNLOVSVGMX-MRVPVSSYSA-N 206.270 1.040 0 40 BDAB O=C1NC(=S)N/C1=C\C=C\c1ccccc1 2023940 LGQKHJZJGVVDAQ-DODKFZKMSA-N 230.292 1.588 0 40 BDAB CC(=O)Nc1c(C)ccc(C)c1C(=O)O 1713684 ZCYHCQPRZCDGHS-UHFFFAOYSA-N 207.229 1.960 0 40 BDAB O=C1N=C(NC2CC2)O[C@@H]1c1ccccc1 2019160 DNRKTAYPGADPGW-SNVBAGLBSA-N 216.240 1.393 0 40 BDAB in-man CCc1cc2c(N(C)CCO)ncnc2s1 20318570 VNKNTMMVJQVHIT-UHFFFAOYSA-N 237.328 1.682 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1ccco1)N(C)C2=O 4909168 NDZCRFWFBZFKHP-SNVBAGLBSA-N 217.228 1.486 0 40 BDAB COCCNC(=S)Nc1cccnc1Cl 6332630 FBGVRFLAMXTEJS-UHFFFAOYSA-N 245.735 1.668 0 40 BDAB CC(=O)[C@@H](C)c1nc(S)[nH]c(=S)n1 6763485 IKTPAGOGOWBRMC-GSVOUGTGSA-N 215.303 1.515 0 40 BDAB COC(=O)c1c(Cl)ccc(C(N)=O)c1Cl 11692347 UOCOAKRPOKJJTE-UHFFFAOYSA-N 248.065 1.879 0 40 BDAB COn1c(=S)[nH]c2ccccc2c1=O 101032448 SPDNAWBEGDGDQJ-UHFFFAOYSA-N 208.242 1.117 0 40 BDAB CN(C)c1ccc([C@@H]2C[C@H]2C(=O)O)cc1 32010444 MQUZAKABMZMHAH-WDEREUQCSA-N 205.257 1.941 0 40 BDAB in-vitro COc1ccc([C@H](O)C2CCNCC2)cc1 11630788 KYZUXLVPWDQQOE-ZDUSSCGKSA-N 221.300 1.728 0 40 BDAB in-vitro O=C1CN(C(=O)C2CCC2)c2ccccc2N1 15912228 YKEFTTLZQZHFRN-UHFFFAOYSA-N 230.267 1.772 0 40 BDAB O=Cc1c(Cl)ncnc1N1CCCC1 8731365 JTQRWSALJDRPAO-UHFFFAOYSA-N 211.652 1.543 0 40 BDAB C[C@H](C(=O)c1ccc(Cl)cc1)S(C)(=O)=O 54929907 GFSJYYIQXWPUIR-SSDOTTSWSA-N 246.715 1.956 0 40 BDAB Cc1cccc(OCCN2CCOCC2)c1 23549843 OQNIPWUVUSOECU-UHFFFAOYSA-N 221.300 1.706 0 40 BDAB CCc1noc([C@@H](C)N2CCC[C@H](O)C2)n1 42651744 SMKKAKJIXZJEQU-BDAKNGLRSA-N 225.292 1.150 0 40 BDAB COCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 105699930 MQAUVLWCDUZYDV-XWLWVQCSSA-N 211.305 1.574 0 40 BDAB Nc1nnc(-c2ccc(Br)cn2)o1 61861444 LCURBDWCMSYHQB-UHFFFAOYSA-N 241.048 1.476 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](C(=O)O)C(C)C 15997055 AHZMCJBRKVTAMV-JGVFFNPUSA-N 216.281 1.193 0 40 BDAB O=C1CCCC[C@@H]1Sc1nnnn1C1CC1 35045155 OLSKZSLAKASRFB-VIFPVBQESA-N 238.316 1.612 0 40 BDAB NC(=O)CNc1cccc(Br)c1 1688223 RHHQTUJTUMNWKQ-UHFFFAOYSA-N 229.077 1.346 0 40 BDAB O=C(NCC(=O)N1CCCC1)c1ccccc1 1999960 CXSUVQOSBPNFDM-UHFFFAOYSA-N 232.283 1.039 0 40 BDAB C/C=C/C(=O)OCC(=O)N[C@@H](C)c1ccccc1 3390168 JUSJBACZHSVJKW-KTROKBFUSA-N 247.294 1.983 0 40 BDAB COc1ccc(/C=C2\NC(=S)NC2=O)cc1C 2093040 BMKGBRDHAATABX-TWGQIWQCSA-N 248.307 1.349 0 40 BDAB COC[C@H](C)NC(=O)CCc1ccsc1 36392110 QOVDPQNVFGEASO-VIFPVBQESA-N 227.329 1.832 0 40 BDAB CCCCCNC(=O)N1CCC(C(N)=O)CC1 12855515 IPLVIXYWJUOJCU-UHFFFAOYSA-N 241.335 1.084 0 40 BDAB COc1ccc(-c2nnc(=S)[nH]c2O)cc1 3888563 VJMUFAGEOUHHMR-UHFFFAOYSA-N 235.268 1.915 0 40 BDAB Nc1ccc(NC(=O)c2ccccc2)nc1 13534598 PMCJOARICUKEBF-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro Cc1cc(C=O)c(C)n1-c1cnccn1 4109957 JPYCLHWCISUGAX-UHFFFAOYSA-N 201.229 1.697 0 40 BDAB CC(C)CCC(=O)N1CCC[C@H](N(C)C)C1 65516518 JJLLLFJQXKQHLJ-LBPRGKRZSA-N 226.364 1.975 0 40 BDAB Cc1ccccc1N(CC(=O)NC(N)=O)C(C)C 65592613 LQFXQYHZTPDJJT-UHFFFAOYSA-N 249.314 1.405 0 40 BDAB COCCOC(=O)c1ccnc(Cl)c1 70166525 PEBWBIQCQNCUGE-UHFFFAOYSA-N 215.636 1.538 0 40 BDAB in-vitro O=C(O)CSC(=S)N1CCCCCC1 4837342 QZRFQUHIFJKBSY-UHFFFAOYSA-N 233.358 1.965 0 40 BDAB COc1ccc(F)cc1C(=O)CCC(=O)O 4998669 STRZAYFOSFZMGO-UHFFFAOYSA-N 226.203 1.882 0 40 BDAB in-vitro COc1ccc([C@H](N)CN2CCCC2)cc1 19254949 PCUWBOCJLTYKKA-CYBMUJFWSA-N 220.316 1.791 0 40 BDAB in-vitro CNC[C@@H]1CCN(C(=O)Cc2ccc(C)cc2)C1 71143171 OCRJONNCVRHYTF-AWEZNQCLSA-N 246.354 1.605 0 40 BDAB O=C(O)[C@@H]1COc2cc(Cl)ccc2C1 82965591 VVBVGCQHZSOTOQ-ZETCQYMHSA-N 212.632 1.976 0 40 BDAB CNC(=O)CCCNC(=O)OC(C)(C)C 19415883 PQPONGDURKQRSZ-UHFFFAOYSA-N 216.281 1.037 0 40 BDAB C1CC(c2nnc(C3CCNCC3)o2)C1 83345133 LJBTWINWQZGUAB-UHFFFAOYSA-N 207.277 1.804 0 40 BDAB Cc1cc(NCCCN(C)C)nc(=S)[nH]1 71775413 VRCZRXMBLHEVSE-UHFFFAOYSA-N 226.349 1.811 0 40 BDAB CCNC(=O)CN(CC)Cc1ccncc1 71927966 WJSYXFYEDKSGCM-UHFFFAOYSA-N 221.304 1.040 0 40 BDAB C[C@@H](CC1CC1)NC(=O)COC[C@H]1CCCO1 95396247 MCMOXTWCHFNWKJ-CMPLNLGQSA-N 241.331 1.487 0 40 BDAB CN(C)c1nc2cc(C(=O)O)ccc2[nH]1 76639586 LSHZJXVJGOPZRF-UHFFFAOYSA-N 205.217 1.327 0 40 BDAB C[C@H]1CN(C(=O)c2coc3ccccc23)CCN1 88058889 QRBVNBMNLGDSRX-JTQLQIEISA-N 244.294 1.867 0 40 BDAB N[C@@H]1CC[C@H](C(=O)NCCC(F)(F)F)C1 85013026 RFDHMAXBMSMKPG-NKWVEPMBSA-N 224.226 1.182 0 40 BDAB C[C@H]1CCC(=O)CN1C(=O)OC(C)(C)C 95634880 CSTUUOYWLVVNLE-QMMMGPOBSA-N 213.277 1.975 0 40 BDAB in-vitro COCCCCC(=O)Nc1cnccn1 95944524 TUAFMBWWFPUOEJ-UHFFFAOYSA-N 209.249 1.232 0 40 BDAB CCn1cc(CNc2ccn(CCOC)n2)cn1 89155701 ZESWLYZLFTXQCC-UHFFFAOYSA-N 249.318 1.358 0 40 BDAB Cc1cccc(NC(=O)c2cc(C)nn2C)n1 59592898 VDMIEQJXYZVMFA-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB Fc1ccc2c(c1)[C@@]1(CCO2)COCCN1 306145780 PVXLTOKPMGMARN-GFCCVEGCSA-N 223.247 1.423 0 40 BDAB Cc1ccc(CN[C@H]2CCC[C@H]2N)cc1 218871705 SLQCEYKQQSWTIW-OLZOCXBDSA-N 204.317 1.964 0 40 BDAB C[C@@H](C(=O)O)N(C)Cc1nc(C2CC2)cs1 518990943 XOEDROTUDBQQLN-ZETCQYMHSA-N 240.328 1.925 0 40 BDAB CCN(CC)CCN1CCN[C@@H]2CCCC[C@H]21 218830579 KWKSPPXNVDHOGF-ZIAGYGMSSA-N 239.407 1.545 0 40 BDAB O=C(O)[C@H]1OCCO[C@@H]1c1ccccc1F 217698580 HQCIWBQBEOVPLB-ZJUUUORDSA-N 226.203 1.367 0 40 BDAB CN[C@@H](C(=O)O)c1ccc(F)c(F)c1 37180929 OYIHNFCCHJQPBU-MRVPVSSYSA-N 201.172 1.310 0 40 BDAB CC(=O)c1cn(Cc2ccc(F)cc2)nn1 72155779 PWOPOMVMAIZNGN-UHFFFAOYSA-N 219.219 1.668 0 40 BDAB CO[C@H](CNCC(=O)O)c1ccccc1 70453770 QPHPSEADNRNWOK-SNVBAGLBSA-N 209.245 1.048 0 40 BDAB CCOCCO[C@H]1CN[C@@H](C(C)C)C1 217862493 YDWZNYYNSUAFFI-GHMZBOCLSA-N 201.310 1.426 0 40 BDAB Cc1csc(NC(=O)[C@]2(C)CCCO2)n1 79068994 JMBHKHAMBABQMQ-JTQLQIEISA-N 226.301 1.959 0 40 BDAB COc1cc(C(=O)N2CCOCC2)ccc1C 32780752 SBPPRCPYQOQXNQ-UHFFFAOYSA-N 235.283 1.476 0 40 BDAB CCN1CCN(c2ccc([C@H](C)N)c(C)n2)CC1 72224679 JWQJJTSCTPFFPZ-NSHDSACASA-N 248.374 1.552 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccc(C=O)s1 36720825 JKUPWAOQHSHNNW-LURJTMIESA-N 233.314 1.171 0 40 BDAB Cc1c(CN2CC[C@H](c3cc[nH]n3)C2)cnn1C 72383357 NMVQGLXHVNQARA-NSHDSACASA-N 245.330 1.441 0 40 BDAB COc1ccc(N)cc1-c1cnn(C)c1 72209885 XQWRDWGOQHIANC-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB CC1(C)C(C(=O)O)(C(=O)O)CC[C@@]1(C)C(=O)O 85398734 UCIOQQGFUCQENM-JTQLQIEISA-N 244.243 1.053 0 40 BDAB Nc1c(F)cccc1OC1CCOCC1 40887195 WPMMOROAYXBQEH-UHFFFAOYSA-N 211.236 1.966 0 40 BDAB COc1cc(C(=O)O)cnc1Br 88190164 AQZZZZIRQPMGSY-UHFFFAOYSA-N 232.033 1.551 0 40 BDAB COc1ccc(-c2cncc(N)n2)cc1F 84026589 PDOXFJCJKPWGBO-UHFFFAOYSA-N 219.219 1.874 0 40 BDAB CN(C)C[C@@H](CN)c1ccc(Cl)cc1 41226746 QKZQZLFNHGBKPY-SNVBAGLBSA-N 212.724 1.944 0 40 BDAB CN(C)C(=O)c1sc(N)nc1C(F)(F)F 85397200 NNJQWJUPTSTTRS-UHFFFAOYSA-N 239.222 1.446 0 40 BDAB Cc1cccc(-n2nc(O)cc2C(=O)O)c1 82286589 KSYIYRYZLYBCNT-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB Cc1ccncc1NS(=O)(=O)c1cccnc1 85235450 HZSOTRWOTZUVRM-UHFFFAOYSA-N 249.295 1.586 0 40 BDAB COc1ccccc1[C@@H]1C[C@H]2CC[C@@H](N2)[C@@H]1O 230033254 ZIUHFKNTAABPLR-RFVSLCSESA-N 233.311 1.664 0 40 BDAB CCCOc1ccccc1[C@@H](N)CC(=O)O 90449119 SUMVISQUFCWXRX-JTQLQIEISA-N 223.272 1.950 0 40 BDAB CC(C)NC(=O)N1CCC[C@]2(CCCCN2)C1 96071898 JJDDWFLCXUCJPL-CYBMUJFWSA-N 239.363 1.713 0 40 BDAB Cc1c(C(=O)N(C)C)c(=O)oc2cc(F)ccc12 95414610 HKSUNRUJANWLOZ-UHFFFAOYSA-N 249.241 1.942 0 40 BDAB CCCC(=O)N[C@@](C)(C(=O)OCC)C(C)C 96412230 BGWRZPBKHVNDKD-GFCCVEGCSA-N 229.320 1.881 0 40 BDAB COC(=O)[C@@]1(N)CC[C@@H]1Cc1ccccc1 242547813 KTQNJNMKRQWVME-DGCLKSJQSA-N 219.284 1.510 0 40 BDAB c1ccc(CN2CCOC[C@H]2c2ccn[nH]2)nc1 257304150 SKGPWAPDUZELQY-ZDUSSCGKSA-N 244.298 1.378 0 40 BDAB COC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)N1 205425246 GTNRUQYZGVYAAM-QMMMGPOBSA-N 244.291 1.064 0 40 BDAB Cc1nnc(-c2ccc(C(=O)O)cc2)[nH]1 61811272 LBLKYLOSXMVJQJ-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB in-vitro CO[C@@H]1CSC2(C1)CN(C(=O)CSC)C2 575404718 UUJZERVUWZGRJR-QMMMGPOBSA-N 247.385 1.082 0 40 BDAB CCCNC(=O)Nc1ccc2c(c1)OCO2 41450066 KYXOCSFELYDFLU-UHFFFAOYSA-N 222.244 1.947 0 40 BDAB Cc1nnc([C@@H](N)c2ccccc2)n1C 42013802 XKJFQIOMQDSJNG-JTQLQIEISA-N 202.261 1.172 0 40 BDAB in-vitro O=C(c1ccsc1)N1CC(n2nccn2)C1 888107200 XMQFCFRTSZHGFC-UHFFFAOYSA-N 234.284 1.037 0 40 BDAB Cc1nccc(N2CC[C@@H](c3ccn[nH]3)C2)n1 205702794 SHZSTTCPJUETQJ-SNVBAGLBSA-N 229.287 1.502 0 40 BDAB OC[C@@H]1CNCCC1=C1C=C[C](F)C=C1 1560407510 JJEXRBMUDWQHPL-JTQLQIEISA-N 208.256 1.512 0 40 BDAB O=C(O)/C=C/[C@H](O)CCCCCCCC(=O)O 34028086 UHLUIRZFRDVZGV-AAXQSMANSA-N 244.287 1.803 0 40 BDAB biogenic,in-vitro CC1=CC(=O)O[C@H]2c3ccccc3N(C)C(=O)[C@H]12 5416267 GAZRBEUBVQEJKZ-OLZOCXBDSA-N 243.262 1.823 0 40 BDAB COC(=O)c1ccc(OCCCN(C)C)cc1 12370627 SRXQDDFKGDLAJM-UHFFFAOYSA-N 237.299 1.804 0 40 BDAB CCN1CCN(C(=S)c2ccccc2)CC1 13547781 IIKLILSCPFKVJG-UHFFFAOYSA-N 234.368 2.000 0 40 BDAB CCOC(=O)/C=C\C(=O)N(C)c1ccccc1 17422447 LCYONFJGZUZHAG-KTKRTIGZSA-N 233.267 1.769 0 40 BDAB C[C@@H]1CC(C)(C)N[C@H]([C@@H]2CCC=CO2)N1 19325700 HDKKTOGRZBBVBD-OUAUKWLOSA-N 210.321 1.755 0 40 BDAB CS[C@H]1CCN(C(=O)c2ccco2)C1 207973817 KOKGYWBXQUKHSE-QMMMGPOBSA-N 211.286 1.857 0 40 BDAB C[C@H](NN)c1ccc(Br)cc1 19406768 SPUBBCLHGMXTGM-LURJTMIESA-N 215.094 1.973 0 40 BDAB in-vitro CC(=O)NCC(C)(C)N1CCc2ccccc2C1 32369127 IHPVPMVHMFWYJB-UHFFFAOYSA-N 246.354 1.959 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@@H]1CO 953118749 ITSSYHMMJUHDDK-BBBLOLIVSA-N 227.304 1.624 0 40 BDAB COC(=O)c1ccc2c(C=O)n[nH]c2c1 14983511 NIODGFZSWUWOGF-UHFFFAOYSA-N 204.185 1.162 0 40 BDAB in-vitro CSCC[C@@H](O)CNC(=O)c1ccccc1 1775967265 WAFYVVGWJJYQKB-LLVKDONJSA-N 239.340 1.530 0 40 BDAB O=C1c2cccnc2C(=O)N1c1ccccc1 89129 VGKYIBIMEHQYDG-UHFFFAOYSA-N 224.219 1.882 0 40 BDAB COC(=O)CCNC(=O)/C=C/c1cccc(C)c1 40160824 WZDXICYQWIGITH-VOTSOKGWSA-N 247.294 1.688 0 40 BDAB CCCN1CCc2nc(=S)[nH]c(O)c2C1 20131732 VHYQWHQRBZHKRF-UHFFFAOYSA-N 225.317 1.613 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)c2ccncc2)C1 20284760 HQGGJAWLHZDKLT-SNVBAGLBSA-N 234.255 1.018 0 40 BDAB NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1 132358 IJUKXLYWNIOUOH-UHFFFAOYSA-N 240.262 1.551 0 40 BDAB COC(=O)CC[C@@H]1CCCCC12OCCO2 238617 XWPBZEDITVJGCK-JTQLQIEISA-N 228.288 1.873 0 40 BDAB COC[C@@H](C)NC(=O)c1c(C)nn(C)c1Cl 40488674 PQIATNZSIDLEAV-ZCFIWIBFSA-N 245.710 1.147 0 40 BDAB CC(C)On1c(=S)[nH]c2ccccc2c1=O 2452895 QSYBDNJKKSGGBZ-UHFFFAOYSA-N 236.296 1.896 0 40 BDAB CCOC(=O)[C@H](C)C[C@@H](C)C(=O)OCC 1609478 SATQNMXUZQUNEW-RKDXNWHRSA-N 216.277 1.775 0 40 BDAB COc1ccc2c(c1)[C@H]1OCCN[C@@H]1CC2 1611847 ZBQMPCXNGKZCPK-CHWSQXEVSA-N 219.284 1.671 0 40 BDAB in-vitro COc1ncnc2c1ncn2[C@H]1CCCCO1 1665494 SCXGBLGOWCZJOX-MRVPVSSYSA-N 234.259 1.534 0 40 BDAB C=CC(=O)O[C@@H](C)C(=O)OC1CCCCC1 2041777 KRPLFLDKSIHMEK-VIFPVBQESA-N 226.272 1.980 0 40 BDAB CN1[C@H](c2ccccc2)[C@H](CN)C[C@@]1(C)CO 101006158 KPPJHGVBDBRRCV-MJBXVCDLSA-N 234.343 1.389 0 40 BDAB Cc1cccc(C(=O)N2CCOC[C@H]2C)c1 40634001 XWFZESBTAUONIS-LLVKDONJSA-N 219.284 1.856 0 40 BDAB CC(=O)n1[nH]c(=O)c2c(C)nc(C)cc21 4133175 SBWOBIHPVPSABY-UHFFFAOYSA-N 205.217 1.002 0 40 BDAB CCOC(=O)Cc1nnc2[nH]c3ccccc3n12 6621031 WVGVXMCXPVDHLQ-UHFFFAOYSA-N 244.254 1.316 0 40 BDAB CC(C)(C(=O)c1ccccc1)n1cncn1 2543575 BHEFYJRYJYFQDH-UHFFFAOYSA-N 215.256 1.896 0 40 BDAB C[C@@H](NCc1ccnn1C)c1cccnc1 36901200 RIFATGBZKXZQGG-SNVBAGLBSA-N 216.288 1.666 0 40 BDAB Cc1cccc(C(=O)C2C(=O)CCC2=O)c1 100675865 JLTKRNYGLKMXLS-UHFFFAOYSA-N 216.236 1.726 0 40 BDAB Cc1cnc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 33023857 DCXYBKRFASEWPF-UWVGGRQHSA-N 233.315 1.903 0 40 BDAB Cc1cc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)no1 102072196 IHGZQBCJDXDNEH-JVUFJMBOSA-N 246.266 1.685 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cc3ncccn3n2)C1 2788004 APGBPUUUZMCWJN-SNVBAGLBSA-N 244.298 1.601 0 40 BDAB CN(C)[C@](C)(C(=O)O)c1ccc(F)cc1 37357563 OGTDVGFYHUKTDO-NSHDSACASA-N 211.236 1.687 0 40 BDAB in-vitro CCCNC(=O)CN1CCCCCCC1 42975745 JDVOQGJPJOOLAJ-UHFFFAOYSA-N 212.337 1.779 0 40 BDAB Cn1cc(-c2nc(-c3ccc(O)cc3)no2)cn1 34956148 NOVSLZKHDRFWQG-UHFFFAOYSA-N 242.238 1.843 0 40 BDAB C[C@H]1[C@@H](CN)CCN1C(=O)OC(C)(C)C 107155223 ZEGUGBZHMDGDJD-DTWKUNHWSA-N 214.309 1.591 0 40 BDAB C[C@@H](NC(=O)Nc1cn[nH]c1)c1cccnc1 43785911 HKCMSQMLMZMUBN-MRVPVSSYSA-N 231.259 1.687 0 40 BDAB C[C@H](CO)NC(=O)Cc1ccc2c(c1)CCC2 35205136 NBXLJVCAWGRQHT-SNVBAGLBSA-N 233.311 1.215 0 40 BDAB CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O 1763536 XWYXUMDVQIOAPR-UWVGGRQHSA-N 226.320 1.062 0 40 BDAB biogenic,in-vitro CC(C)NC(=O)c1ccc(N(C)C)cc1 12528616 WSMQEWFLOVXOQM-UHFFFAOYSA-N 206.289 1.891 0 40 BDAB CNC(=O)c1cc(Cl)c(N)c(Cl)c1 2000315 VWCIKDGTRYRDSG-UHFFFAOYSA-N 219.071 1.935 0 40 BDAB CC(=O)Nc1ccc(CNC(=O)[C@H]2C[C@@H]2C)cc1 12886508 RPNNOUFGGAWZCX-ZANVPECISA-N 246.310 1.917 0 40 BDAB O=C1CNC(=S)N1c1ccccc1F 3440597 NSORSWAKFDQEBQ-UHFFFAOYSA-N 210.233 1.047 0 40 BDAB in-vitro CNC(=O)[C@@H]1CCN(c2ccc(C)cc2)C1=O 48890656 QJASCLGJKGVBMC-NSHDSACASA-N 232.283 1.094 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2C)on1 13367037 ZROGOULRCLSFTH-SECBINFHSA-N 208.261 1.998 0 40 BDAB O=C(O)c1ccc2c(c1)CCN2C(=O)C1CC1 13448534 ODWSLRZXABZWQM-UHFFFAOYSA-N 231.251 1.684 0 40 BDAB CC(C)[C@H](C)C(=O)N(C)C[C@H](C)C(=O)O 69685087 ROQUGSXSYRZEQP-IUCAKERBSA-N 215.293 1.458 0 40 BDAB CC(=O)CSc1nc2ccccc2c(=O)n1C 6158657 ZSHIAQZJZMAANI-UHFFFAOYSA-N 248.307 1.615 0 40 BDAB CCCc1nc2n[nH]c(N)c2c2c1CCC2 6498784 YWIMPGSKZAOEPV-UHFFFAOYSA-N 216.288 1.981 0 40 BDAB O=S(=O)(O)c1ccc2sc(S)nc2c1 4503299 YOPUIFSTGVXMLL-UHFFFAOYSA-N 247.322 1.832 0 40 BDAB CC(C)=CCCC1=CC[C@@H]2C(=O)N(N)C(=O)[C@H]2C1 18177921 LFPHXTMMFVROII-RYUDHWBXSA-N 248.326 1.928 0 40 BDAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NC1CC1 14300411 VGGPNEBYKQTTGJ-QPUJVOFHSA-N 233.267 1.494 0 40 BDAB COC(=O)CCOc1ccc(OC)cc1 14507062 AKBHVBLEQNXNQQ-UHFFFAOYSA-N 210.229 1.637 0 40 BDAB in-vitro COc1ccc(CNC(=O)n2ccnc2)cc1 15565943 OYRPBUZDWZNIIT-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB NCc1ccc(NC(=O)c2ccco2)cc1 8981560 RLFLJYXBVLZDGC-UHFFFAOYSA-N 216.240 1.991 0 40 BDAB in-vitro COC(=O)CN(Cc1cccnc1)CC(C)C 89840145 LNLJUXMTHOKTEA-UHFFFAOYSA-N 236.315 1.713 0 40 BDAB CCOC(=O)N[C@H](C)c1ccc2c(c1)CC(=O)N2 71185523 BKUBPNXKCPEBHG-MRVPVSSYSA-N 248.282 1.988 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CCCCN1 19411267 MFCCQIZJSIYKQV-NSHDSACASA-N 204.273 1.767 0 40 BDAB Cc1csc(CNc2nc(C)nn2C)n1 97094794 HZSFYTOTNBKVNQ-UHFFFAOYSA-N 223.305 1.501 0 40 BDAB O[C@]1(C(F)(F)F)CCN(CC2CCC2)C1 97012414 FQCKHNRPKQYVQC-SECBINFHSA-N 223.238 1.786 0 40 BDAB Cc1cc(C(=O)NCCOC(N)=O)c(C)s1 97371386 ZQQNGYFFCBLVMY-UHFFFAOYSA-N 242.300 1.190 0 40 BDAB C=COCCOC(=O)CCc1cnn(C)c1 95455049 WYPPJFYHYLRUHT-UHFFFAOYSA-N 224.260 1.056 0 40 BDAB O=C1CC[C@H](c2nc(-c3cccs3)no2)N1 74118550 RCSSCFJKLHXTPD-ZCFIWIBFSA-N 235.268 1.749 0 40 BDAB O=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CC1 95961390 NJAVJCDFKFOTRY-SNAWJCMRSA-N 249.241 1.572 0 40 BDAB CCCn1nc(-c2nc(C3CC3)no2)ccc1=O 78774204 CRUTZDALCKBGFN-UHFFFAOYSA-N 246.270 1.581 0 40 BDAB CN(C)CCCN[C@H](N)C(Cl)(Cl)Cl 28115682 YUJKONJKASHLCM-LURJTMIESA-N 248.585 1.183 0 40 BDAB COc1cc(C)c([C@H]2CCCN2C=O)cn1 72218004 XJUUHPKVNZOEQP-LLVKDONJSA-N 220.272 1.692 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCN(CC2CCOCC2)C1 72382072 IUVHWWAQDVMBNM-CYBMUJFWSA-N 249.358 1.934 0 40 BDAB c1ccc(-c2ncc3c(n2)CNCC3)cc1 71334372 PANVXLVRZWXBLS-UHFFFAOYSA-N 211.268 1.789 0 40 BDAB O=S(=O)(CC[C@@H]1CCCO1)C[C@@H]1CCCO1 188827678 GGULAGDILAWPSW-QWRGUYRKSA-N 248.344 1.149 0 40 BDAB CCN[C@](C)(C(=O)O)c1ccc(OC)cc1 37181493 NXDIHROBYAXUGN-LBPRGKRZSA-N 223.272 1.605 0 40 BDAB FC(F)(F)c1cc(N[C@H]2CCNC2)ncn1 79387526 JSQSUZMEAHKBEK-LURJTMIESA-N 232.209 1.269 0 40 BDAB OC[C@@H]1CCCCN1c1ncc(Cl)cn1 72202989 XREAMAFDXSUZAS-VIFPVBQESA-N 227.695 1.481 0 40 BDAB CNCC(=O)N1CCC[C@H](c2cccc(C)n2)C1 72383407 JSQRWVAVNZELBT-LBPRGKRZSA-N 247.342 1.315 0 40 BDAB CC(=O)N1CCC[C@H](c2cccc(N(C)C)n2)C1 72357024 ZLZWAVKEJJLXSD-LBPRGKRZSA-N 247.342 1.874 0 40 BDAB COc1cccc(OC[C@H]2CCCN2)c1 43496469 OYCRGQUKCYUSFQ-SNVBAGLBSA-N 207.273 1.826 0 40 BDAB CCc1nnc2sc(C3=CCN(C)CC3)nn12 73636226 LLLJBMDNHHMXAO-UHFFFAOYSA-N 249.343 1.467 0 40 BDAB Cc1nc([C@@H]2CCCN2CC2CC2)cc(=O)[nH]1 72361361 YUKYOVWJQMEFAS-LBPRGKRZSA-N 233.315 1.625 0 40 BDAB NC(=S)Nc1cccc(N2CCCC2)c1 45958187 LPTALJDVNIREPI-UHFFFAOYSA-N 221.329 1.942 0 40 BDAB Nc1cc(Cl)c(-n2cnnn2)c(Cl)c1 49466433 NXVITDJWKSJJDP-UHFFFAOYSA-N 230.058 1.551 0 40 BDAB CCOC(=O)c1ccc(C(=O)O)c(O)c1 40448005 GQUIMTXFPFKYAP-UHFFFAOYSA-N 210.185 1.267 0 40 BDAB CCOC(=O)C1=NN(c2cccc(C)c2)CC1=O 49474304 ANELQHJCVDZPDZ-UHFFFAOYSA-N 246.266 1.303 0 40 BDAB CCc1c(N)nnn1Cc1ccc(F)cc1 86492047 JPWABNTZRKEQPZ-UHFFFAOYSA-N 220.251 1.610 0 40 BDAB Cc1csc(CC2(O)CCNCC2)n1 87394261 VXPKSLBCYXCPPT-UHFFFAOYSA-N 212.318 1.109 0 40 BDAB COCCc1cnc(N2CCCC2)nc1Cl 85395828 BCMIVRUSERCOFS-UHFFFAOYSA-N 241.722 1.919 0 40 BDAB CCS(=O)(=O)NCc1cccc(C)c1 48904394 WWFYQTXFRRLRLX-UHFFFAOYSA-N 213.302 1.434 0 40 BDAB NC(=O)[C@@H]1CCN(c2ccnc3ccsc23)C1 95402815 VGASWTWXKCGYAI-MRVPVSSYSA-N 247.323 1.608 0 40 BDAB CSCC[C@H](N)CN1CCSCC1 96523865 XJHMNKQFVRZWDU-VIFPVBQESA-N 220.407 1.116 0 40 BDAB CC(C)(C)[C@H](O)[C@](C)(Cl)S(C)(=O)=O 96520343 VKXAVTKAYZNAAB-POYBYMJQSA-N 228.741 1.393 0 40 BDAB COc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1 143693323 DNJDMHPYOOOEIJ-UWVGGRQHSA-N 216.240 1.165 0 40 BDAB O=C(CC[C@@H]1CCOC1)Nc1cnccn1 97379884 BUKHJKYKABFFRQ-SECBINFHSA-N 221.260 1.232 0 40 BDAB Cc1nc(Br)sc1CN 95930339 LGVUFLCHEAXYOH-UHFFFAOYSA-N 207.096 1.673 0 40 BDAB CC(C)(C)OC(=O)N1CCC2(CC(CN)C2)C1 95084624 ULVSOOBGBSFHJO-UHFFFAOYSA-N 240.347 1.982 0 40 BDAB COC(=O)c1ccc(=O)[nH]c1C(F)F 96510664 GXTLHFGNOBKTON-UHFFFAOYSA-N 203.144 1.099 0 40 BDAB CCN1CCC(c2nn(C)c3nccnc23)CC1 257277442 NXYWSNHSSGOLRK-UHFFFAOYSA-N 245.330 1.563 0 40 BDAB CCn1cc(C)c(NCc2cnn(C)c2)n1 256053303 QXGULPCYTXPQLT-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB C[C@H](O)CN1CCC[C@H]([C@H]2CCCN2C)C1 252486988 QQVNFJUUBWYODO-RWMBFGLXSA-N 226.364 1.173 0 40 BDAB C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 117620250 CWCHGLNUHDOFHF-RQJHMYQMSA-N 215.249 1.326 0 40 BDAB O=C(NC1(C2CCC2)CC1)[C@H]1C[C@@H](O)C1 636123866 RLKGKTVKSOYYMG-WAAGHKOSSA-N 209.289 1.206 0 40 BDAB C[C@]1(C(=O)O)O[C@@H]1c1ccc2c(c1)OCO2 575631018 HZXMIVDAWKVPKJ-KOLCDFICSA-N 222.196 1.330 0 40 BDAB in-vitro O=Cc1nc(Br)cn1CC(F)F 584616874 FEDXCGJPTSFKOH-UHFFFAOYSA-N 239.019 1.723 0 40 BDAB Cc1nnc(O[C@H]2CCC[C@H]2N(C)C)s1 585652152 LMNOZMREDBYTBD-BDAKNGLRSA-N 227.333 1.708 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNCCC1(C)C 84237594 YFWWYSXNDODXMP-VIFPVBQESA-N 228.336 1.899 0 40 BDAB CO[C@@]1(CNC(=O)C(C)(C)C)CCSC1 96097507 KTINMOYABCQKEC-LLVKDONJSA-N 231.361 1.671 0 40 BDAB c1nc2c(n1COC1CCOCC1)CCCC2 393889591 YSEKSASEOAADHN-UHFFFAOYSA-N 236.315 1.915 0 40 BDAB COc1ccccc1-c1noc([C@H](C)N)n1 8729128 NOHNSOKKSRUBBX-ZETCQYMHSA-N 219.244 1.765 0 40 BDAB in-vitro CC(C)(C)OC(=O)NC1(CCCO)CC1 34265787 WOTDZVWLDXPWNN-UHFFFAOYSA-N 215.293 1.816 0 40 BDAB CC(=O)O[C@@H]1C[C@H]2CC[C@@H]1[C@@H]2OC(C)=O 5166408 LNTSWTDQYLJUEX-LMLFDSFASA-N 212.245 1.280 0 40 BDAB O=C(c1ccc2c(c1)OCO2)N1CCC(O)CC1 19780667 ZSBYYFSRKALBIR-UHFFFAOYSA-N 249.266 1.012 0 40 BDAB COc1ccc(NC(C)=O)cc1N1CCCC1=O 5440948 ISZNSQYDFAXLIB-UHFFFAOYSA-N 248.282 1.780 0 40 BDAB C[C@@H](NCC(=O)N(C)C)C1CCCCC1 37254290 SYAIIPMTEBJYIA-SNVBAGLBSA-N 212.337 1.633 0 40 BDAB O=C(C1CCCC1)N1CCC(CO)CC1 37896093 IYIZUSBJFBUFCO-UHFFFAOYSA-N 211.305 1.408 0 40 BDAB COc1cccc(CN2CC[C@H]3CNC[C@H]32)c1 96054114 BTJSGTSRELYBHD-GXTWGEPZSA-N 232.327 1.489 0 40 BDAB O=C(N[C@H]1CCC12CCOCC2)c1ccccn1 585410061 UVGAEKZWHHIUJT-LBPRGKRZSA-N 246.310 1.771 0 40 BDAB COCCOc1ccc(-c2n[nH]cc2C=O)cc1 35660265 XUGOSRAWGZRZGJ-UHFFFAOYSA-N 246.266 1.914 0 40 BDAB Nc1ccc(Cl)c(-n2nnnc2C2CC2)c1 50309027 DCVPTGOVNDSGDW-UHFFFAOYSA-N 235.678 1.775 0 40 BDAB in-vitro O=C(N[C@H]1CCCNC1)c1ccsc1 40434229 BVWAQLVGMUMDIZ-VIFPVBQESA-N 210.302 1.230 0 40 BDAB O=c1c2ccccc2nnn1Cc1ccco1 1576752 LVPFOFKSPIIRMU-UHFFFAOYSA-N 227.223 1.433 0 40 BDAB COC(OC)[C@@H]1CC=CCC[C@H]1C(=O)O 1610947 NIBCDSVXZYFEEN-RKDXNWHRSA-N 214.261 1.662 0 40 BDAB O=C(O)CNC(=O)Nc1ccccc1Cl 1670673 VRTTZFAZPLIQDF-UHFFFAOYSA-N 228.635 1.546 0 40 BDAB COCCCOC(=O)Cc1ccccc1 1685810 UIXIPEPVSUVPQA-UHFFFAOYSA-N 208.257 1.809 0 40 BDAB COCCNC(=O)Nc1ccc(F)cc1C 40526615 XRDFOHLNSHRHEW-UHFFFAOYSA-N 226.251 1.902 0 40 BDAB CC1=C(Br)S(=O)(=O)CC1 3865760 PSMXJESKICQYFP-UHFFFAOYSA-N 211.080 1.431 0 40 BDAB Cc1cccc(N2C(=O)[C@@H]3C[C@H]3C2=O)c1 100935624 GQKBFLIMLYQFOR-NXEZZACHSA-N 201.225 1.504 0 40 BDAB CC1(C)CC[C@@](N)(C(=O)O)c2ccccc21 20525822 WRLGBFYRDMNAKV-ZDUSSCGKSA-N 219.284 1.997 0 40 BDAB biogenic C[C@H]1COC[C@@H](C)N1C(=O)Cc1ccccc1 40634592 CHKFLQSYNHSZKP-TXEJJXNPSA-N 233.311 1.865 0 40 BDAB C[C@@H]1CN(CC(=O)NC2CCCC2)[C@H](C)CO1 45784418 RXYZZDRNWCFDCD-GHMZBOCLSA-N 240.347 1.154 0 40 BDAB Cc1ccccc1NC(=O)c1nnn(C)c1S 101392565 MIKVJUOCQCJHLU-UHFFFAOYSA-N 248.311 1.665 0 40 BDAB CCN(CC)C(=O)[C@H]1CC(=O)N(CC(C)C)C1 45871988 COWMTRIVCJKMCB-NSHDSACASA-N 240.347 1.359 0 40 BDAB C=CN(c1ccccc1)c1nc(O)nc(OC)n1 8617779 NELCVVUIADTYCI-UHFFFAOYSA-N 244.254 1.867 0 40 BDAB CCN1CCN(c2ccc(C)cc2N)CC1 8702598 ZRJHDWXESDHRSH-UHFFFAOYSA-N 219.332 1.719 0 40 BDAB COC(=O)Nc1ccc2c(c1)CC(=O)N2C 8736216 DFLPNHIKLUSTQR-UHFFFAOYSA-N 220.228 1.384 0 40 BDAB COc1cc(CN[C@H]2C[C@@H]2C)cc2c1OCCO2 52274882 PSZOHWXEDDZGHC-ONGXEEELSA-N 249.310 1.964 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)[C@@H]1C2 100076700 GMFUILAFZFPFJH-YUMQZZPRSA-N 211.261 1.585 0 40 BDAB COc1ccccc1-n1nc(C(=O)O)cc1C 41258526 QYSJRNJQUMVKBD-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB C[C@H]1CCCN(C(=O)C[C@@H]2CCCCN2)C1 20597488 IBOQKOXRFNFTOA-RYUDHWBXSA-N 224.348 1.777 0 40 BDAB CN1C(=O)[C@](O)(C(F)(F)F)c2ccccc21 26502377 UMBXVOOWLXWEHO-VIFPVBQESA-N 231.173 1.413 0 40 BDAB COc1cc(OC)cc(OCCCN)c1 21949785 IUUQYACEAUJOOB-UHFFFAOYSA-N 211.261 1.431 0 40 BDAB in-vitro Nc1cccc(CC(=O)OCC(F)(F)F)c1 20154982 JGZMJRFZUTXJKL-UHFFFAOYSA-N 233.189 1.917 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CC[C@@H](N)C2)c1 53145041 BGTDDHKBFAQYGP-CYBMUJFWSA-N 232.327 1.406 0 40 BDAB CN(C)Cc1ncc(-c2ccc(N)cc2)o1 26443935 IRIUKIPOPKWXDZ-UHFFFAOYSA-N 217.272 1.985 0 40 BDAB CCC[C@]1(c2ccccc2)NC(=O)NC1=O 1587775 NLEOJRZVVDXEBJ-GFCCVEGCSA-N 218.256 1.521 0 40 BDAB in-vitro CCCNCC(=O)Nc1ccccc1C 1671773 PRKBTCCRGMGZOF-UHFFFAOYSA-N 206.289 1.933 0 40 BDAB in-vitro CCc1n[nH]c(S[C@H](C)c2nc(C)no2)n1 43892462 FPLFFXJOPBFZAB-RXMQYKEDSA-N 239.304 1.912 0 40 BDAB C[C@H](O)CNC(=O)/C=C/c1cccc(Cl)c1 35203787 RCDAAHRJRLBQCF-CYNONHLPSA-N 239.702 1.850 0 40 BDAB O=C(O)c1cccc(C(=O)NCC2CCC2)c1 35347303 UANJIEUKAPPRMR-UHFFFAOYSA-N 233.267 1.915 0 40 BDAB Cc1ccc(C(=O)N2CCC(CN)CC2)s1 44512930 DUMBHUSTTGIBRD-UHFFFAOYSA-N 238.356 1.867 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)c1ccccn1 27927240 UWCJCOCIYIVLFM-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB O=C1OCC[C@@H]1Sc1nc2ccccc2[nH]1 3503681 SHJFXRHLKRJXSO-VIFPVBQESA-N 234.280 1.971 0 40 BDAB COc1cc(CNCCO)cc(Cl)c1OC 8469865 GSABITZJFMZIKN-UHFFFAOYSA-N 245.706 1.439 0 40 BDAB Cc1cccc2[nH]c(-c3nccnc3N)nc12 63216040 SVAFBHVRYDCFNK-UHFFFAOYSA-N 225.255 1.911 0 40 BDAB N[C@@](C(=O)O)(c1ccccc1)C(F)(F)F 39021775 FUPRWUOOEKSLDF-MRVPVSSYSA-N 219.162 1.488 0 40 BDAB CNC(=O)C1=Cc2cc(F)ccc2OC1 90067442 QFKLIDYGCIFOBW-UHFFFAOYSA-N 207.204 1.348 0 40 BDAB CCCN1CNC(=S)N(CC(C)C)C1 20171150 PGGBGKKUKAEIEY-UHFFFAOYSA-N 215.366 1.460 0 40 BDAB NC1(c2nc3c(c(=O)[nH]2)CCC3)CCCCC1 68577016 NPQZPNNKNRSGDO-UHFFFAOYSA-N 233.315 1.377 0 40 BDAB Nc1cnccc1N1CCC2(CC1)OCCO2 19763584 BIXRUXOJWCKEQY-UHFFFAOYSA-N 235.287 1.007 0 40 BDAB NC(=O)N(Cc1cccs1)C[C@@H]1CCCO1 71823079 DPHKMEAJPFDPGS-VIFPVBQESA-N 240.328 1.808 0 40 BDAB CN1C[C@H]2C[C@@H]1CN2C(=O)OC(C)(C)C 77031823 VYYZBKDBMOBMBG-RKDXNWHRSA-N 212.293 1.310 0 40 BDAB CC(=O)Nc1cc(C(F)F)nn1C(C)=O 72334126 ZTOKPLKBMXOIII-UHFFFAOYSA-N 217.175 1.439 0 40 BDAB Cc1noc(-c2ccco2)c1CC(=O)O 72324014 VHMVTXXCBADCMC-UHFFFAOYSA-N 207.185 1.870 0 40 BDAB O=C(CCc1cscn1)OC[C@@H]1CCCO1 78698650 VMWKUERDPVVXRL-JTQLQIEISA-N 241.312 1.798 0 40 BDAB COC(=O)[C@H](C)CSCc1nnc(C)o1 78821478 ICWNMXWRNXYHRJ-ZCFIWIBFSA-N 230.289 1.420 0 40 BDAB Cc1csc2nc(-c3ccon3)[nH]c(=O)c12 74797485 NHTFDUZMUDISOU-UHFFFAOYSA-N 233.252 1.948 0 40 BDAB CC[C@H]1NCCC[C@]12CCC(=O)N2CC1CC1 306126815 FGBBOBWXXMYRRW-OCCSQVGLSA-N 236.359 1.920 0 40 BDAB CCOC(=O)c1c(C)nc(SC)nc1O 39120219 VNKIDUDNEBXUHO-UHFFFAOYSA-N 228.273 1.389 0 40 BDAB CCO[C@H]1OC(=O)c2c(OC)cccc21 3847637 YRNBSQPLCJYCIO-NSHDSACASA-N 208.213 1.901 0 40 BDAB biogenic Cc1nc(C)c(C(=O)O[C@H]2CCOC2=O)s1 32738684 ZQMLBCMZQSMROT-ZETCQYMHSA-N 241.268 1.232 0 40 BDAB CN(C(=O)c1cc(N)nn1C)C1CCCCC1 72338202 ZFGNNOMPVOOUJI-UHFFFAOYSA-N 236.319 1.407 0 40 BDAB O=C(O)[C@H]1OCCO[C@@H]1c1ccc(F)cc1 217698212 LHYUQLRLUIVKFR-ZJUUUORDSA-N 226.203 1.367 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H](O)C1CC1 34384228 NLSVUORTFSUIHU-MRVPVSSYSA-N 201.266 1.282 0 40 BDAB OCCOCC1CCN(Cc2ccccc2)CC1 79390548 FCKWFMURIIWDIM-UHFFFAOYSA-N 249.354 1.908 0 40 BDAB N[C@@H](Cc1ccccc1)c1n[nH]c(C2CC2)n1 41161502 ZZVPJASANGNIJU-NSHDSACASA-N 228.299 1.925 0 40 BDAB COCC(=O)c1cc(F)c(F)cc1OC 43504789 SUGIPAVAABPKAC-UHFFFAOYSA-N 216.183 1.803 0 40 BDAB NC(=O)c1snnc1-c1ccc(Cl)cc1 225768426 BRCGRMGALUAVET-UHFFFAOYSA-N 239.687 1.957 0 40 BDAB CCNC(=O)N(C)[C@H]1CCN(CC)C[C@@H]1C 84791009 VEZMAIZBAWLWCC-QWRGUYRKSA-N 227.352 1.378 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](C(=N)N)C1 83298254 GNZWSPLUXPUAPB-SSDOTTSWSA-N 213.281 1.179 0 40 BDAB CN(C)C(=O)N[C@H]1c2ccccc2[C@@H]2CNC[C@@H]21 96251713 RVMYGRGQTVKYDK-AVGNSLFASA-N 245.326 1.316 0 40 BDAB COc1cc(C(=O)Nc2cc(C)ccn2)on1 90706829 AYBXJBYHHKOLRJ-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB CS(=O)(=O)[C@H]1C[C@H]1c1ccccc1F 96510141 BFHMIBOZKVNYTN-WPRPVWTQSA-N 214.261 1.726 0 40 BDAB COc1cccc([C@@]2(C)CNCCO2)c1 96526559 WDMYNACHTAJTPT-GFCCVEGCSA-N 207.273 1.530 0 40 BDAB CCOC(=O)c1ccc(Cc2nc[nH]n2)cc1 95532220 ZCBBTMZDSCEPFN-UHFFFAOYSA-N 231.255 1.572 0 40 BDAB CCCn1nccc1NS(=O)(=O)CC 97098395 FVVLKLMSXZFFHS-UHFFFAOYSA-N 217.294 1.055 0 40 BDAB COc1ccccc1[C@H](C)n1cc(C(=O)O)nn1 96510197 MPDBRRPJKQYQLY-QMMMGPOBSA-N 247.254 1.594 0 40 BDAB Nc1ccc(OC[C@H]2CCCOC2)nc1 96528833 UVXIURYZGPISOF-VIFPVBQESA-N 208.261 1.469 0 40 BDAB CCOC(=O)c1cnc2cc(OC)cnc2c1O 96320800 SVQRULAZECCLOM-UHFFFAOYSA-N 248.238 1.521 0 40 BDAB COc1ccccc1[C@H]1CN(C)C[C@H]1CO 242648367 QUNRHFORAMKQMF-JQWIXIFHSA-N 221.300 1.333 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(OC)cc1 242723259 YJRBAAJTLOQLSQ-QWHCGFSZSA-N 249.310 1.513 0 40 BDAB O=c1c2ccc(S)cc2nc2n1CCC2 256051389 IYNDOTGKLPVPBZ-UHFFFAOYSA-N 218.281 1.631 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3C[C@H]2CO3)c(C)o1 371755297 XTRURNZRYWVCMI-VHSXEESVSA-N 221.256 1.510 0 40 BDAB NCc1ccc(COC2CCOCC2)cc1 40992540 AFOAYZQLYGSYAE-UHFFFAOYSA-N 221.300 1.841 0 40 BDAB in-vitro CN1CC2(CCC(C(=O)O)CC2)CC1=O 953109201 AXBFXVXFNQAGPB-UHFFFAOYSA-N 211.261 1.110 0 40 BDAB CC(C)(C)C(=O)N1CC(N2CCCC2)C1 697806850 KFRGLFGZDMJAFX-UHFFFAOYSA-N 210.321 1.339 0 40 BDAB C[C@H](CN(C)c1cnc2ccccc2n1)C(=O)O 52017197 CLABDKUPJUNQKM-SECBINFHSA-N 245.282 1.787 0 40 BDAB C[C@@H](O)CCNC(=O)OCc1ccccc1 82994767 OOAUELNSZVJUDM-SNVBAGLBSA-N 223.272 1.684 0 40 BDAB COc1cccc(OC)c1-c1n[nH]cc1C=O 113703694 VJIPDUXHSWXORU-UHFFFAOYSA-N 232.239 1.906 0 40 BDAB O=C1C=C2CCN(C(=O)c3ccccc3)C[C@@H]2O1 5106398 GNESFWPYGKYBTI-LBPRGKRZSA-N 243.262 1.384 0 40 BDAB NC[C@@H](O)CNc1ccccc1Cl 5898690 ATVFUOPSKDWUKW-SSDOTTSWSA-N 200.669 1.072 0 40 BDAB N=C1SCC(=O)N1c1ccc(F)cc1 5944855 CQMKKJIOBDLAOY-UHFFFAOYSA-N 210.233 1.840 0 40 BDAB CCOC(=O)c1cc(C)[nH]c1C(=O)OCC 150124832 APERLAAAUZOLPR-UHFFFAOYSA-N 225.244 1.677 0 40 BDAB CC(C)N1CC[C@@H](n2cc(C(=O)O)cn2)C1 205706420 PJGYSHJTBBOODB-SNVBAGLBSA-N 223.276 1.237 0 40 BDAB CS[C@@H]1CCN(C(=O)c2ccco2)C1 207973778 KOKGYWBXQUKHSE-MRVPVSSYSA-N 211.286 1.857 0 40 BDAB CCOC(=O)C(=O)N(CC)c1ccccc1C 2774445 TWYNHPYVUAZOAM-UHFFFAOYSA-N 235.283 1.911 0 40 BDAB CC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)O1 99394 YIPBMFCRAFHCPQ-RUDMXATFSA-N 231.207 1.731 0 40 BDAB O=C1CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 100670894 CQHXOMPXELMNFT-NEPJUHHUSA-N 243.262 1.545 0 40 BDAB O=C(NC1C[C@@H]2CCC[C@H](C1)N2)c1ccoc1 19406228 DBINVKWXWZSDSP-FOSCPWQOSA-N 234.299 1.683 0 40 BDAB O=c1[nH][nH]c(=O)n1-c1cccc2ccccc12 45902145 USUCKGULNGXXRO-UHFFFAOYSA-N 227.223 1.007 0 40 BDAB N[C@H]1CCCN(c2nc3ccccc3[nH]2)C1 41030337 RCLYMORVSRZNHW-VIFPVBQESA-N 216.288 1.490 0 40 BDAB CCN1CNC(=S)N(c2ccc(F)cc2)C1 20190641 BDUIJGXEHMBECD-UHFFFAOYSA-N 239.319 1.757 0 40 BDAB NCC(O)(c1ccccc1)c1ccccc1 344362 QFWZRNZLPMDFNA-UHFFFAOYSA-N 213.280 1.881 0 40 BDAB COC(=O)[C@H](C)NC(=O)C[C@H](C)C(C)C 67793812 CYHQVPIQITZORV-IUCAKERBSA-N 215.293 1.346 0 40 BDAB O=C(CN1CCCCCC1)Nc1nccs1 801530 BTKVMKMZSYRRCN-UHFFFAOYSA-N 239.344 1.958 0 40 BDAB COC(=O)N[C@H](Cc1ccccc1)NC(C)=O 1642801 FGCIOYAJNGEVDF-LLVKDONJSA-N 236.271 1.047 0 40 BDAB CC(=O)O[C@H](c1ccccc1)[C@H]1CCOC1=O 1742516 ISTAMBZGSCJOLX-VXGBXAGGSA-N 234.251 1.854 0 40 BDAB OCCNC(=S)Nc1ccc(Cl)cc1 3120175 YOXRNSBIHVYYBT-UHFFFAOYSA-N 230.720 1.619 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 3093201 CKCNMQMVCAITIF-UHFFFAOYSA-N 249.314 1.217 0 40 BDAB CC(C)c1nn(C)c(C(=O)O)c1Cl 106880946 ISINABLGIPMCML-UHFFFAOYSA-N 202.641 1.895 0 40 BDAB C[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CO 4203330 UTMNXWWPFKMQRA-OCCSQVGLSA-N 249.310 1.202 0 40 BDAB Cc1ccccc1CNC(=O)c1cc[n+]([O-])cc1 45602106 BBNAVQLBQNQUFI-UHFFFAOYSA-N 242.278 1.558 0 40 BDAB CCN1C(=O)N/C(=C/c2ccccc2C)C1=O 6951851 JGSAXXBHFOYNKV-DHZHZOJOSA-N 230.267 1.908 0 40 BDAB Cn1cc(CNCc2ccc3c(c2)OCO3)cn1 2536039 KEBJQAFHFAYUDM-UHFFFAOYSA-N 245.282 1.439 0 40 BDAB C[C@H](c1ccccn1)N1CCCC[C@H]1CN 101620431 HRJLOOKXADOPPF-NEPJUHHUSA-N 219.332 1.956 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@@H](CO)O1 102220926 VGPHTTKTZQGSHW-AAEUAGOBSA-N 221.300 1.268 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC(=O)[C@H]1C2 103698132 PTEMABXDMQEOQK-CIUDSAMLSA-N 225.288 1.879 0 40 BDAB CONC(=O)[C@H](C)Oc1ccc(C)cc1 32904016 CEIOTMNJHJKLTH-VIFPVBQESA-N 209.245 1.440 0 40 BDAB CN(Cc1cccnc1)C[C@H]1CCCNC1 21949668 UKDGSWVIHDBVMN-ZDUSSCGKSA-N 219.332 1.513 0 40 BDAB in-vitro Cc1oncc1C(=O)Nc1ccc(C(=O)O)cc1 21958067 LHTADVWQJRLHFV-UHFFFAOYSA-N 246.222 1.934 0 40 BDAB N[C@@H]1C(=O)N(CC2CC2)c2ccccc21 100236618 BNBCRYXRCBHAFJ-NSHDSACASA-N 202.257 1.443 0 40 BDAB COc1ccccc1C(=O)NCC(C)(C)O 507732 QZWNWMJFDAEYLN-UHFFFAOYSA-N 223.272 1.196 0 40 BDAB Nc1nc(SCc2ccc(Cl)nc2)n[nH]1 22644989 UTFDYPCWYBVYGH-UHFFFAOYSA-N 241.707 1.728 0 40 BDAB O=C(NCC1CCCCC1)[C@H]1CCCN1 37250742 LLYXKTBOYKNPTF-LLVKDONJSA-N 210.321 1.435 0 40 BDAB in-vitro O=C(O)c1nccnc1Oc1ccccc1 54552906 SFNVBOIOSGJNIQ-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N 22130033 XYJMNRWKGUVPQP-ZJUUUORDSA-N 228.336 1.981 0 40 BDAB Cn1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1 15933464 UMSNBPXXRMGAKT-BDAKNGLRSA-N 249.270 1.026 0 40 BDAB CSc1nn2c(C)cc(C)nc2c1C(=O)O 12398329 RYXBSXUHUHSOAK-UHFFFAOYSA-N 237.284 1.766 0 40 BDAB CC(C)n1cc2c(n1)[C@H](C(=O)O)CCC2 107382634 PUIQNNHTBWAIAK-SECBINFHSA-N 208.261 1.969 0 40 BDAB O=C(O)c1cnn2cc(C3CC3)cnc12 107466695 OFVYABZJXQSXJN-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB O=C(O)c1cc(NC(=O)C(F)(F)F)ccc1O 3194164 ZCBUHWIAOQNWFO-UHFFFAOYSA-N 249.144 1.591 0 40 BDAB O=C(NCC[C@@H]1CCCO1)c1ccccn1 58265025 NEQQMNOUNKNGKD-JTQLQIEISA-N 220.272 1.381 0 40 BDAB CCOC(=O)c1csc(CC(N)=S)n1 38343278 LOYDSXHILZRQOR-UHFFFAOYSA-N 230.314 1.148 0 40 BDAB CC[C@@](C)(C(=O)OC)N1C[C@H](C)O[C@@H](C)C1 22123521 IUOXSJDTMHVUNH-NHCYSSNCSA-N 229.320 1.437 0 40 BDAB CC1CCN(C(=O)[C@@H]2CCCN(C)C2)CC1 69564010 RKFJLKUHQKPBKA-GFCCVEGCSA-N 224.348 1.587 0 40 BDAB C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1 62188735 BYIXBWZOSAKZHL-WCQYABFASA-N 232.327 1.486 0 40 BDAB COC(=O)[C@@H](C)n1ccc(=O)c2ccc(F)cc21 64874594 ZHJCBMUJNXQYEU-MRVPVSSYSA-N 249.241 1.875 0 40 BDAB CCOc1ccc(NC(=O)c2nc[nH]n2)cc1 5686493 FTRIFGCCAPVDQI-UHFFFAOYSA-N 232.243 1.456 0 40 BDAB Cn1ccnc1[C@@H](N)Cc1ccc(F)cc1 70184827 OGGYNYYQGWHRGN-NSHDSACASA-N 219.263 1.802 0 40 BDAB Cc1ccoc1C(=O)N1CCC[C@H](C)[C@H]1CN 70175884 FCOSDWYCFIZSTA-GXSJLCMTSA-N 236.315 1.787 0 40 BDAB c1cc2c(c(N3CCNCC3)c1)CCCO2 62527048 MEIFUSPWFWXMBQ-UHFFFAOYSA-N 218.300 1.421 0 40 BDAB O=C(O)COc1cncc(Br)c1 70536028 MIKFGLOWRULNCW-UHFFFAOYSA-N 232.033 1.308 0 40 BDAB in-vitro O=c1nc(NCc2ccccc2Cl)cn[nH]1 8773000 DZHMPJONSWOPAG-UHFFFAOYSA-N 236.662 1.430 0 40 BDAB CCOC(=O)c1nc(-c2ccncc2)n[nH]1 70916282 UJKRJSJBLVQOCT-UHFFFAOYSA-N 218.216 1.043 0 40 BDAB in-vitro c1ncn(Cc2nc(-c3ccsc3)no2)n1 71890291 ARAYXQJIMMYLFC-UHFFFAOYSA-N 233.256 1.438 0 40 BDAB NC1(c2ccc(F)c(F)c2)CCOCC1 63077098 KMAMAFGEEHVRDG-UHFFFAOYSA-N 213.227 1.929 0 40 BDAB CN(C)c1nccc([C@H]2CCCCN2)n1 19686332 KYLWVTCPQYVPQR-SECBINFHSA-N 206.293 1.357 0 40 BDAB CCc1cccc(N(C#N)CCOCCO)c1 83825615 XYFBVPCYIHKEHI-UHFFFAOYSA-N 234.299 1.545 0 40 BDAB COCCNC(=S)NC1CCCCC1 9434538 OCCKCTUJAWXYKH-UHFFFAOYSA-N 216.350 1.430 0 40 BDAB COc1ccc(-n2cc(C(C)(C)O)nn2)cc1 72160396 ZIIPSGGGUVVPPP-UHFFFAOYSA-N 233.271 1.503 0 40 BDAB O=S1(=O)C[C@H]2Nc3ccccc3S[C@H]2C1 22162233 BXIREEMUPPYSFS-SCZZXKLOSA-N 241.337 1.370 0 40 BDAB CCn1nc(N)cc1COCC(F)F 408716103 IWBRXISKEOMIMQ-UHFFFAOYSA-N 205.208 1.267 0 40 BDAB Oc1nc(-c2ccccc2)nc2n[nH]nc12 97021076 DZIQSUMQUBWFNQ-UHFFFAOYSA-N 213.200 1.121 0 40 BDAB CONC(=O)N[C@@H]1CCCc2sccc21 60076494 PIAWLOHPRVCSNA-MRVPVSSYSA-N 226.301 1.986 0 40 BDAB CCCCS(=O)(=O)N[C@H](C)c1ccncc1 27924304 OGRQLWQCSANRSW-SNVBAGLBSA-N 242.344 1.862 0 40 BDAB CCO[C@@H](CN)c1ccc(OC)c(F)c1 62711917 IVOIHIYKZJBGGG-NSHDSACASA-N 213.252 1.871 0 40 BDAB CCCn1cc(CNc2cc(C)n(C)n2)cn1 129557872 WZPNVJJXVLLRQG-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB Cn1c2c(c3ccccc31)C[C@H](N)CC2 71477466 FJDFWUJDUCWCIL-SECBINFHSA-N 200.285 1.994 0 40 BDAB FC(F)(F)c1nnc(S)n1-n1cccc1 3850668 PFBFHTYATJSJPV-UHFFFAOYSA-N 234.206 1.699 0 40 BDAB biogenic Cc1cc(C(=O)O)ccc1NC(=O)c1ccn[nH]1 37452682 FWGDEUFMQCUNCJ-UHFFFAOYSA-N 245.238 1.669 0 40 BDAB CC1(C)[C@]2(C)CC[C@@]1(CC(=O)O)C(=O)O2 217633381 YYEBUYYDWGDBQL-WDEREUQCSA-N 212.245 1.583 0 40 BDAB CCCn1nc(C)cc1NC(=O)COC 32647828 JYQVPZBHBFROJL-UHFFFAOYSA-N 211.265 1.186 0 40 BDAB OCCN(Cc1nccnc1Cl)C1CC1 79422292 YBFPSKPVIXSBHS-UHFFFAOYSA-N 227.695 1.087 0 40 BDAB OC[C@@H](c1ccccc1F)N1CCOCC1 70452929 AKWOYAPQBPNVLI-LBPRGKRZSA-N 225.263 1.191 0 40 BDAB Nc1ccc2cc(S(N)(=O)=O)ccc2c1 34474422 WFBJPYYNWZFKFI-UHFFFAOYSA-N 222.269 1.069 0 40 BDAB Cc1oc(-c2ccc(N)cc2)nc1C(=O)N(C)C 72208501 SSJMIQXTTXOQPF-UHFFFAOYSA-N 245.282 1.934 0 40 BDAB CSc1ccc(CN(C)CCO)cc1 49633809 JHWSJJUNJDQNQF-UHFFFAOYSA-N 211.330 1.833 0 40 BDAB CC(C)(C)c1nnc2cc(C(=O)O)ccn12 84011344 KEOWNUASZPVHJI-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB COC(=O)N(C)CC(=O)N1CCCC[C@@H]1C 40515710 YKNKTAHDFXXCFT-VIFPVBQESA-N 228.292 1.086 0 40 BDAB Cn1cc(C(=O)Nc2ccc(F)cc2)nn1 41526734 NPMZDIWWSADJSI-UHFFFAOYSA-N 220.207 1.207 0 40 BDAB CCn1cc(OC(=O)c2cnn(CC)c2)cn1 191985458 CEDMJQHAXDSHHH-UHFFFAOYSA-N 234.259 1.339 0 40 BDAB Cn1cc(CNCc2ccccc2C(=O)O)cn1 236084235 CHFTYAZUKWBNNQ-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB CC(C)Oc1ccc([C@H](N)[C@@H](C)O)cc1 95669223 IBBDOYNGGXJKMX-BXKDBHETSA-N 209.289 1.854 0 40 BDAB CC(=O)N1CCC[C@@H](NCc2ccccc2)C1 95410991 STIQGZKMNPPCSN-CQSZACIVSA-N 232.327 1.787 0 40 BDAB Cc1nc(C2CC2)cc(N2CC[C@H](N)C2)n1 96516911 JYUJLBGXOCTSEG-JTQLQIEISA-N 218.304 1.200 0 40 BDAB Cc1cccc([C@H](O)[C@@H](C)S(C)(=O)=O)c1 96519360 DOTOFRAGEGZMIQ-MWLCHTKSSA-N 228.313 1.462 0 40 BDAB CNC(=O)Cc1coc(-c2ccc(F)cc2)n1 95396680 WHLYMFWHVLIDDO-UHFFFAOYSA-N 234.230 1.769 0 40 BDAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@H]1C 242649343 SBJMPXZZAJHNQL-PELKAZGASA-N 243.303 1.853 0 40 BDAB CC(C)n1nccc1NCc1ccnn1C 256054732 XNSFXKOXYSZGIX-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB COC[C@H](C)N1Cc2ccc(O)cc2C1 625727456 XNIKEVWKBZVGGU-VIFPVBQESA-N 207.273 1.743 0 40 BDAB O=C(C1CCC1)N1CC(OCC(F)(F)F)C1 390830524 LOSFTAVFDQWQQI-UHFFFAOYSA-N 237.221 1.576 0 40 BDAB C[C@@H]1C(=O)N([C@H](C)c2cncs2)C(=O)N1C 900146976 XZDSVDVOWUMPKR-RNFRBKRXSA-N 239.300 1.487 0 40 BDAB CCC(=O)NCCN(C)c1ccccc1 53206977 RHRYWYXDLBZKSR-UHFFFAOYSA-N 206.289 1.649 0 40 BDAB c1cnc2nc(CSC3=NCCCN3)cn2c1 16546094 HFIUTFIGURXTRN-UHFFFAOYSA-N 247.327 1.312 0 40 BDAB CN(C(=O)c1cncc(F)c1)[C@@H]1COC[C@@H]1F 585297847 LCTKNXPKSJJUFU-VHSXEESVSA-N 242.225 1.030 0 40 BDAB Cc1nnc(NCc2ccc3c(c2)OCCO3)o1 95398734 GPMRDWWQOIKUDP-UHFFFAOYSA-N 247.254 1.761 0 40 BDAB O=C(O)CN(CC1CC1)C(=O)[C@@H]1C[C@@H]1C1CC1 97035480 FMQVZMOEIVOXCK-GHMZBOCLSA-N 237.299 1.356 0 40 BDAB COCCCN[C@@H]1C[C@@H](C)N(C)C[C@@H]1C 101601101 RUCONMVFPSLODG-QJPTWQEYSA-N 214.353 1.341 0 40 BDAB COc1c(C)cc(CN(C)C(=O)CN)cc1C 237296973 KXIXZFZITVWYFH-UHFFFAOYSA-N 236.315 1.229 0 40 BDAB CCCCNC(=O)n1cc(Cl)cn1 5792810 WYEGAKJAYASJPF-UHFFFAOYSA-N 201.657 1.894 0 40 BDAB CC(=O)CC(=O)NN1[C@H](C)CCC[C@H]1C 16608871 KKQQUJBSRGGXEY-RKDXNWHRSA-N 212.293 1.260 0 40 BDAB COc1cccc(N2C[C@@H](CN)CC2=O)c1 19669557 FVXAEMBHHJCAHJ-SECBINFHSA-N 220.272 1.007 0 40 BDAB c1ccn2c(C3CCNCC3)ncc2c1 20263374 SUVILMOUYVHPTR-UHFFFAOYSA-N 201.273 1.801 0 40 BDAB CN1CCC2(C1)CN(C(=O)C1CC(F)(F)C1)C2 1565547392 QQAMWEWLSDPGRV-UHFFFAOYSA-N 244.285 1.196 0 40 BDAB Cc1ncnc2c1CCN(C(=O)C1(F)CC1)CC2 1565542784 RUTOORREJQLUKE-UHFFFAOYSA-N 249.289 1.214 0 40 BDAB Cc1csc(O[C@@H]2CN3CCC2CC3)n1 585652639 QSQDJDNEMOBUQF-SNVBAGLBSA-N 224.329 1.925 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)NC1CC1 6361322 PERJKJHKEBXEKD-KDDQHCCQSA-N 223.272 1.012 0 40 BDAB Cc1cc(C=O)c(C)n1NC(=O)c1ccco1 13633512 BPYSCVPCPZJJOA-UHFFFAOYSA-N 232.239 1.894 0 40 BDAB COc1cc(OC)cc(-c2noc(CN)n2)c1 12900906 JBJAGRQBYQWFAI-UHFFFAOYSA-N 235.243 1.213 0 40 BDAB NC(=O)OCCn1ccc2c1CCCC2 46883 PKNSJGZWNMEIPS-UHFFFAOYSA-N 208.261 1.462 0 40 BDAB CC(C)Cc1ncc(CC(C)C)[n+]([O-])c1O 1583032 DNJZKZJAZHFYQY-UHFFFAOYSA-N 224.304 1.818 0 40 BDAB CC1(C)OC[C@H](CCCCOC=O)O1 1672073 IDKJRAFCZFZORI-VIFPVBQESA-N 202.250 1.481 0 40 BDAB O=C(O)C(=Cc1ccnc2ccccc12)C(=O)O 1754496 BVDUPWLRSFKSED-UHFFFAOYSA-N 243.218 1.787 0 40 BDAB in-vitro COc1cccc(-c2n[nH]c(N)c2C)c1 4384311 OPQGOWVIPYKYIR-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CN(C)CCCNCc1ccc(F)cc1 2518423 ZWWMYTHOWTVQTQ-UHFFFAOYSA-N 210.296 1.867 0 40 BDAB Cc1oc2ncn(CCCO)c(=N)c2c1C 101469270 KQUPCMXCGXAENG-UHFFFAOYSA-N 221.260 1.108 0 40 BDAB CN[C@H]1CCCN(Cc2ccccc2)C1 36904504 XYFAEHZVQWTOPH-ZDUSSCGKSA-N 204.317 1.870 0 40 BDAB in-vitro Cc1n[nH]cc1CN[C@@H](C)[C@H]1CCCO1 36901700 PLJXSSQMGLEBJH-GXSJLCMTSA-N 209.293 1.375 0 40 BDAB COC(=O)c1cccc2c(=O)c(C(C)=O)c[nH]c12 8836706 RWRPJAVBGVUFMD-UHFFFAOYSA-N 245.234 1.517 0 40 BDAB biogenic CS(=O)(=O)c1ccc(-c2cncc(N)c2)cc1 32509053 MGUBJFNIJOOVGD-UHFFFAOYSA-N 248.307 1.734 0 40 BDAB COC(=O)c1n[nH]c2ccc(C)cc2c1=O 41156643 SWRARLANYBRUCW-UHFFFAOYSA-N 218.212 1.018 0 40 BDAB Cc1cc(Cl)ccc1NC(=O)CNC(N)=O 32819634 IVKPNTNDTSKPKH-UHFFFAOYSA-N 241.678 1.255 0 40 BDAB Nc1nonc1-c1nc(-c2ccccc2)no1 55163526 LTZYJCUFOYVHIG-UHFFFAOYSA-N 229.199 1.369 0 40 BDAB CO[C@H]1CCCC[C@H]1NCC(=O)NC(C)C 37262830 VBYFMUOQFLICQV-MNOVXSKESA-N 228.336 1.058 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC(N(C)C)C2)C1 108524945 HZWNIUGPDMFZAR-JJMZSNKZSA-N 236.359 1.585 0 40 BDAB Cc1nc(N)nc(C)c1I 12359363 TVGLWQPITVHTRF-UHFFFAOYSA-N 249.055 1.280 0 40 BDAB CC[C@@H](C)C(=O)N[C@H](C)Cn1ccnc1 42533421 QELWLZUVOUEGIM-NXEZZACHSA-N 209.293 1.434 0 40 BDAB CCOC(=O)[C@H]1C[C@@]12C(=O)Nc1ccccc12 75250214 YWDXJHCEEUYKQN-RNCFNFMXSA-N 231.251 1.460 0 40 BDAB in-vitro Cn1ccs/c1=N\C(=O)/C=C/c1ccco1 23688636 QYOKFDGEKIJASQ-ZXVFTEONSA-N 234.280 1.820 0 40 BDAB CC(C)[C@@]12CC[C@H](C(=O)O)[C@H](C1)C(=O)O2 100746190 IXNJPLJCFRKZMH-DKCNOQQISA-N 212.245 1.439 0 40 BDAB CC(=O)CC(=O)SC1=NCCS1 104319511 DARDTIMFIRXWQA-UHFFFAOYSA-N 203.288 1.328 0 40 BDAB CN(C)c1nnnn1-c1ccc(F)cc1F 1387298 NMMRXKLQJBJEQO-UHFFFAOYSA-N 225.202 1.007 0 40 BDAB COc1ccnc(N[C@H](C)c2cnn(C)c2C)n1 25570705 GAOCIVQFXVDXBD-MRVPVSSYSA-N 247.302 1.700 0 40 BDAB CCOC(=O)[C@H](N)Cc1ccccc1Cl 61892889 GYVDIWKDFAXBGV-SNVBAGLBSA-N 227.691 1.773 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)Cn1cccn1 44913060 JJRKBZIISPFFNR-JTQLQIEISA-N 233.271 1.224 0 40 BDAB C[C@H]1CCCC[C@H]1Nc1ccc2nnnn2n1 12851047 KXZLZKQTTSPOOE-DTWKUNHWSA-N 232.291 1.510 0 40 BDAB Cc1cc(C)c(CNC(=O)C2CCCC2)c(=O)[nH]1 7117986 NGQKXSUUBCWQLL-UHFFFAOYSA-N 248.326 1.798 0 40 BDAB CCN(C[C@H]1CCCO1)C(=O)CC(C)(C)N 82772299 OZUPWIDWTJLUIP-SNVBAGLBSA-N 228.336 1.141 0 40 BDAB O=C(NC[C@@H]1CCCNC1)c1ccccc1 19386675 SIHLWNGPBLLVFA-LLVKDONJSA-N 218.300 1.416 0 40 BDAB COCC(=O)NC[C@H]1C[C@]12CCc1ccccc12 87421444 AEJQVTBAHOHWGT-IUODEOHRSA-N 245.322 1.653 0 40 BDAB CC(=O)N[C@@]1(CO)C[C@H](C)CC(C)(C)C1 97138401 MSSBSHZAPCGWSU-SKDRFNHKSA-N 213.321 1.700 0 40 BDAB C[C@H](O)[C@@H]1CCCN(Cc2csnn2)C1 97162225 IRLMPMTZKCAGBG-DTWKUNHWSA-N 227.333 1.131 0 40 BDAB c1cncc(CSCCN2CCOCC2)c1 95446237 BENHKBGPHOLQCQ-UHFFFAOYSA-N 238.356 1.647 0 40 BDAB CC(C)(C)OC(=O)NCC(F)(F)CN 95619023 NKSNFHIQHSKDKB-UHFFFAOYSA-N 210.224 1.105 0 40 BDAB in-vitro C[C@@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86255470 WHYRSTZRPZXWFG-SFYZADRCSA-N 229.276 1.717 0 40 BDAB in-vitro CCO[C@@H](CN)c1ccc(OC)c(OC)c1 62711888 SGCKJXWTYHNPBC-LBPRGKRZSA-N 225.288 1.740 0 40 BDAB Nc1c(Cl)ncnc1NCc1ccccn1 38579952 MMHFULXUVYZXBW-UHFFFAOYSA-N 235.678 1.719 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)C1CCCC1 59881349 WKWDHVRBKRDSJJ-UHFFFAOYSA-N 227.304 1.746 0 40 BDAB CC(C)(c1ccccc1)[C@H]1NC(=O)NC1=O 526059826 PPRUFSHRYITKAW-VIFPVBQESA-N 218.256 1.172 0 40 BDAB C[C@H](CN)c1ccc2c(c1)OCCCO2 37245799 YOAIYGQJRGDYKW-SECBINFHSA-N 207.273 1.910 0 40 BDAB COc1cccc(-c2cnc(N)n2C)c1 39320390 NSISUQPFZGJCHV-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB C[C@H](NCCC(N)=O)c1cccc(Cl)c1 32514516 VSZJXXWIQRUOHN-QMMMGPOBSA-N 226.707 1.866 0 40 BDAB NC[C@H](N)c1cc(Cl)cc(Cl)c1 37424923 JLMCDYSDCCEFAP-QMMMGPOBSA-N 205.088 1.952 0 40 BDAB CC1(C)[C@]2(C)CC[C@]1(CC(=O)O)C(=O)O2 217633544 YYEBUYYDWGDBQL-QWRGUYRKSA-N 212.245 1.583 0 40 BDAB CC(=O)c1ccc2c(c1)[C@H](N)[C@H](O)C(C)(C)O2 34615689 AECGYOKFJFSDKI-RYUDHWBXSA-N 235.283 1.421 0 40 BDAB NN[C@H](c1ccccc1)c1cccc(O)c1 199534051 VJFLXQQUZXUZPM-CYBMUJFWSA-N 214.268 1.945 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H]2CC(=O)[C@H]1C2 85386110 PTEMABXDMQEOQK-VGMNWLOBSA-N 225.288 1.879 0 40 BDAB COC(=O)N1CCCCC[C@H]1C1CCNCC1 81768157 WVRKURGZAPCEAB-LBPRGKRZSA-N 240.347 1.997 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)Nc1ccncc1 89938214 XDVWQVFSHZWNSK-JTQLQIEISA-N 234.303 1.249 0 40 BDAB CCOC(=O)N1CCC[C@@H]1CC(=O)O 42161380 RGLOHACYRPCUOW-SSDOTTSWSA-N 201.222 1.082 0 40 BDAB CCOC(=O)[C@H](N)Cc1c[nH]c2ccc(C)cc12 44356383 SOMAQFYYTFKAHV-GFCCVEGCSA-N 246.310 1.909 0 40 BDAB COC(=O)C1(Oc2ccc(OC)cc2)CC1 85393135 NSZQXNQNLVOXEF-UHFFFAOYSA-N 222.240 1.780 0 40 BDAB OCCN(Cc1ccccc1)[C@@H](CO)C1CC1 95437985 AZNYMFMSSAKSEK-AWEZNQCLSA-N 235.327 1.252 0 40 BDAB c1cn2c(n1)CO[C@@H](CNC1CCCC1)C2 96296272 FLUSGVXSMKOEJH-NSHDSACASA-N 221.304 1.314 0 40 BDAB biogenic,in-vitro CCOC(=O)[C@@H](C)n1cnc(Br)n1 238855950 UIBVRFVRPRAIPN-RXMQYKEDSA-N 248.080 1.165 0 40 BDAB CN1CCC2(CC1)CN(C(=O)OC(C)(C)C)C2 95937468 SMSDLQBMOVKECF-UHFFFAOYSA-N 240.347 1.949 0 40 BDAB CN(C)[C@H]1CCC[C@H]1Oc1cnccn1 143960173 LTJZFRTUCJVUAC-VHSXEESVSA-N 207.277 1.338 0 40 BDAB O=CC1CC(C(=O)OCc2ccccc2)C1 146471019 BZWIIRGKMBSAEO-UHFFFAOYSA-N 218.252 1.955 0 40 BDAB O=c1[nH]ncn1-c1cccc(Br)c1 95215869 VNHDGUPBGGDJDJ-UHFFFAOYSA-N 240.060 1.323 0 40 BDAB CC[C@@H](C)N1Cc2[nH]nc(C(=O)N(C)C)c2C1 96187507 PACWFAYQRNNDBF-MRVPVSSYSA-N 236.319 1.226 0 40 BDAB Cn1c(C(F)F)nc2c(Cl)ncnc21 96511303 UORGFGIHKQSABY-UHFFFAOYSA-N 218.594 1.954 0 40 BDAB CCS(=O)(=O)c1n[nH]cc1-c1ccccc1 96525324 FONVBYRIACJIRI-UHFFFAOYSA-N 236.296 1.870 0 40 BDAB O=C1c2c(F)cccc2CN1[C@@H]1CCNC1 95483712 OOQQBEOILNZGGM-SECBINFHSA-N 220.247 1.143 0 40 BDAB Cc1nccn1[C@@H]1CCCN(C[C@@H]2CO2)C1 96510521 LMWGTGDTFNJUHL-VXGBXAGGSA-N 221.304 1.227 0 40 BDAB CC(C)CN1CCC[C@@]2(CCC(=O)N2)CC1 96071912 JIRWYTLNGSMKPY-CYBMUJFWSA-N 224.348 1.777 0 40 BDAB O=C(O)c1cc(C(F)(F)F)c(Cl)nn1 95096627 ZNQXTVZNORJIRI-UHFFFAOYSA-N 226.541 1.847 0 40 BDAB c1cnc(-c2cc[nH]n2)c(C[C@H]2CCCNC2)n1 257309894 UCVQHWSXJSMRCR-SNVBAGLBSA-N 243.314 1.409 0 40 BDAB CCc1ccc([C@@H]2CNC[C@H]2CO)cc1 397000907 MWKRFEBDXWBWTE-STQMWFEESA-N 205.301 1.544 0 40 BDAB CC(C)(C)OC(=O)Nc1ccc(CN)nc1 95642475 WBQMGWBRYRZREZ-UHFFFAOYSA-N 223.276 1.887 0 40 BDAB in-vitro CCCC(=O)NCc1cc(C)nc(N(C)C)n1 96121303 ZTUYOIUSKFASPL-UHFFFAOYSA-N 236.319 1.267 0 40 BDAB CONC(=O)c1cccn1Cc1cccs1 48727156 TZTBQFZIPVYFTO-UHFFFAOYSA-N 236.296 1.889 0 40 BDAB Cc1nc(Cn2nc3ccccn3c2=O)oc1C 63537045 NAFUWTGRLNQKGJ-UHFFFAOYSA-N 244.254 1.149 0 40 BDAB CCNC(=O)C1(c2ccc(N)cc2)CC1 163003364 JIJYUPVVXFAYDZ-UHFFFAOYSA-N 204.273 1.437 0 40 BDAB Cc1ncc(C(=O)OCc2cncs2)c(C)n1 97138927 DOWBIOIZXVRXHY-UHFFFAOYSA-N 249.295 1.907 0 40 BDAB CCC[C@@H]1CCCN(S(C)(=O)=O)C1 98019233 NKKIJOXOPWHPPP-SECBINFHSA-N 205.323 1.458 0 40 BDAB CN1CCC(C(=O)N2CCCCCC2)CC1 70755645 CBQVBQSSFBFETE-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB CCc1c(C)nc(C2CC2)nc1N1CCNCC1 1888834523 ASKGKHRGRMCQJA-UHFFFAOYSA-N 246.358 1.634 0 40 BDAB Cc1ncnc(C(=O)Nc2ccccn2)c1C 1888847545 VCCALYNASKBBTC-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB CNC(=O)c1cc(Br)cnc1Cl 36047740 WOGSQAGPCLQVNO-UHFFFAOYSA-N 249.495 1.857 0 40 BDAB in-vitro CC(C)[C@@]1(C)O[C@@H](COC(N)=O)CS1 5384636 CYKWIYJJMUJLTM-CBAPKCEASA-N 219.306 1.586 0 40 BDAB CCCN(CCC)c1ncnc2[nH]cnc12 13113759 ZUASHJRECBALLE-UHFFFAOYSA-N 219.292 1.979 0 40 BDAB O=Nn1cccc/c1=N\c1ccccn1 16932557 ABVOSQGWDRXEHN-ZRDIBKRKSA-N 200.201 1.645 0 40 BDAB O=C(O)/C=C(/Oc1ccc(Cl)cc1)C(=O)O 16970614 PVBMXCCBTZBDPB-VMPITWQZSA-N 242.614 1.772 0 40 BDAB NC[C@@H](c1ccccc1F)N1CCOCC1 19282447 GOYHVBHGFOQIQB-LBPRGKRZSA-N 224.279 1.158 0 40 BDAB NC1(N)Sc2nc3ccccc3nc2S1 19319596 FANJYXWENGYAAP-UHFFFAOYSA-N 236.325 1.356 0 40 BDAB in-vitro Cc1cnc([C@@H]2CCN(C(=O)CC3CC3)C2)[nH]1 205694819 QLFPFMAVWBWLTM-LLVKDONJSA-N 233.315 1.834 0 40 BDAB CC(=O)OCC/C=C\CCCOC(C)=O 4683999 COBYGFWRPPXOST-ARJAWSKDSA-N 214.261 1.839 0 40 BDAB CC[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1 271004 AXMUMLFAYKZKIC-BXKDBHETSA-N 235.283 1.741 0 40 BDAB CCOCCCNC(=O)c1cc(C)ccc1O 19840244 AFVAFGSLUBLTGH-UHFFFAOYSA-N 237.299 1.857 0 40 BDAB CN(C)[C@H]1COC[C@H]1Oc1ccc(Cl)cn1 585654954 OLWAJDBJGLBJJP-VHSXEESVSA-N 242.706 1.443 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CNCC[C@H]1C2 100099575 IBVSYGIDMGKDQZ-KWQFWETISA-N 212.293 1.263 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CCNC[C@H]1CC2 100076496 IDJDDPDWYRVJPF-NXEZZACHSA-N 226.320 1.748 0 40 BDAB in-vitro CC(C)(C)Cc1nnc(NS(C)(=O)=O)s1 199406 ONVVWBRZVRTGGJ-UHFFFAOYSA-N 249.361 1.498 0 40 BDAB CC(=O)Oc1ccccc1[C@@H]1OCCN1C(C)=O 182922 FHLREXFAQGKXJQ-ZDUSSCGKSA-N 249.266 1.489 0 40 BDAB COCC(=O)N(C)[C@@H](C)c1ccc(F)cc1 40475736 NGRXTQINFJPTAN-VIFPVBQESA-N 225.263 1.992 0 40 BDAB CSc1ncc(CO)c(NC(C)(C)C)n1 1644812 PVSUXJLIOUNOAV-UHFFFAOYSA-N 227.333 1.901 0 40 BDAB CC(=O)N1CN2C(=O)CC[C@@H]2c2ccccc21 1650049 YNYVLIDIBWYRMS-GFCCVEGCSA-N 230.267 1.674 0 40 BDAB O=C1C=CC(=O)N1C12CC3CC(CC(C3)C1)C2 1731577 IZCPNYZIOSSCBZ-UHFFFAOYSA-N 231.295 1.880 0 40 BDAB Cc1c(C)[n+]([O-])c(-c2ccco2)c(C)[n+]1[O-] 2963036 GAKFBZAREZQDOR-UHFFFAOYSA-N 220.228 1.139 0 40 BDAB COc1ccc2ccccc2c1[C@H](N)C(=O)O 4202363 DVWFZLDEAQGSNM-LBPRGKRZSA-N 231.251 1.933 0 40 BDAB CCC[C@@H](C)[C@H]1S[C@@H](CC)C(=O)NC1=O 4897561 CYXCIDXCMKRIHJ-HRDYMLBCSA-N 229.345 1.959 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2c3ccccc3N[C@H]2CN1 8436483 XNQLMEKQPNBFCY-MIMYLULJSA-N 218.256 1.011 0 40 BDAB biogenic COc1ccc(C2=N/C(=C/N(C)C)C(=O)O2)cc1 448084 JPSSSQNNRVVVLC-DHZHZOJOSA-N 246.266 1.402 0 40 BDAB CCc1ccc(C[C@@](C)(CN)C(=O)O)cc1 11979474 QZSGOKXAFZPTDB-ZDUSSCGKSA-N 221.300 1.841 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C1)C2=O 100079505 HYSWAZRVGXDNQF-YUMQZZPRSA-N 211.261 1.442 0 40 BDAB CCc1nnc(CSc2nccn2C)o1 54149904 SMCFOQFOOOBWER-UHFFFAOYSA-N 224.289 1.658 0 40 BDAB NC[C@H]1CCN(C(=O)c2cccc(F)c2F)C1 54212089 QZJZBMYJWAPICU-MRVPVSSYSA-N 240.253 1.386 0 40 BDAB CC[C@H](Nc1ccc2c(c1)CCC2)C(N)=O 61676418 TVUPAIUTWIJKNE-LBPRGKRZSA-N 218.300 1.851 0 40 BDAB Cc1noc(C)c1CN(C)C[C@H](C)C(=O)O 42705231 VETWXLXRSWUGNF-ZETCQYMHSA-N 226.276 1.444 0 40 BDAB Cc1nnc2sc(-c3cc(N)ccc3O)nn12 20136377 YGSBWPVGUSUJTF-UHFFFAOYSA-N 247.283 1.449 0 40 BDAB CC12C[C@H]3C[C@H](C1)CC(NS(C)(=O)=O)(C3)C2 101375771 UGKGJYBOURDDHV-QYNFOATHSA-N 243.372 1.895 0 40 BDAB CCOC(=O)N[C@@H](C(=O)OCC)C(F)(F)F 1643726 YKVQQBYRVSSEGV-YFKPBYRVSA-N 243.181 1.227 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H]2C[C@@H]21 57218995 SDTQQTUDFXUEEX-FXQIFTODSA-N 227.260 1.326 0 40 BDAB CCOC(=O)[C@@H]1Cc2nc(Cl)ccc2C1=O 26506676 IXNTUKGQTDODGC-SSDOTTSWSA-N 239.658 1.653 0 40 BDAB c1c2c(cc3c1OCCO3)CNCCC2 57938250 HJCWXCCJUZUTOA-UHFFFAOYSA-N 205.257 1.494 0 40 BDAB Cc1cc(-c2ccccn2)nn1CCO 68755171 SSHPHBNSPYUCBT-UHFFFAOYSA-N 203.245 1.246 0 40 BDAB CC(C)c1csc(C(=O)NC(C)(C)CO)n1 20207534 NTOMRPWMIOTQGS-UHFFFAOYSA-N 242.344 1.767 0 40 BDAB O=C(NC1CCC(O)CC1)c1ccccc1 16476711 BZUUTGWBZYOHDM-UHFFFAOYSA-N 219.284 1.720 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(OC)c(F)c1 48273438 DWMUKOIWCFBTJN-QMMMGPOBSA-N 241.262 1.599 0 40 BDAB CCc1ccc(NC(=S)Nn2cnnc2)cc1 13684408 UKMQCOKBPIBVDN-UHFFFAOYSA-N 247.327 1.781 0 40 BDAB COc1ccc(NC(=O)C2=COCCO2)cc1 6152233 XMFSWKILJDXXFQ-UHFFFAOYSA-N 235.239 1.522 0 40 BDAB CC[C@@H]1CN(Cc2cscn2)CCO1 65591945 NTGQUVMHQZKUCW-SNVBAGLBSA-N 212.318 1.754 0 40 BDAB Nc1ccccc1C(=O)Nc1ccncc1 5616565 ARCHKMRCNMSPDH-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro O=C(O)C(=O)c1cccc(C(F)(F)F)c1 15442395 APJFBBHXNCTOGI-UHFFFAOYSA-N 218.130 1.973 0 40 BDAB Cc1ccn(CC(=O)N2CCCC[C@H]2C)c(=O)c1 71857512 OKGIATORSYXLJV-GFCCVEGCSA-N 248.326 1.558 0 40 BDAB O=C1Nc2ccccc2C(=O)N2CSC[C@@H]12 19701923 VFVDTMRBNJACAC-VIFPVBQESA-N 234.280 1.154 0 40 BDAB biogenic Cc1cnn(C[C@@H](C)NCc2ccncc2)c1 75605645 SIKNDNTZBPXEAE-GFCCVEGCSA-N 230.315 1.765 0 40 BDAB c1ccc(CN2CCC(n3ccnn3)CC2)nc1 97047174 LPJTWGVZACDSLE-UHFFFAOYSA-N 243.314 1.510 0 40 BDAB CC(C)[C@H](C)N(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1 97017649 YDDICTCWMBQXHC-GDPRMGEGSA-N 239.315 1.743 0 40 BDAB CCC1=NO[C@@H](c2noc(-c3cncnc3)n2)C1 97377682 PEQWONJLQFWDAC-SECBINFHSA-N 245.242 1.754 0 40 BDAB N[C@@H](Cc1ccccc1)[C@@H](O)C(F)F 95347349 PTEMBSJXQINEPT-DTWKUNHWSA-N 201.216 1.182 0 40 BDAB in-vitro OCc1nc(Cc2cccc(F)c2)no1 84718633 AAHHLLMCXJOQPG-UHFFFAOYSA-N 208.192 1.292 0 40 BDAB in-vitro C[C@H]1CCCN(C(=O)c2ccoc2)[C@H]1CN 69726329 LIUWQVYLSWVWKV-ONGXEEELSA-N 222.288 1.479 0 40 BDAB Cc1cc([C@H]2CCCN2)cnc1N1CCOCC1 72219323 AKXPRKXMSHWNLO-CYBMUJFWSA-N 247.342 1.651 0 40 BDAB CC(C)CC(=O)N1CCC[C@H]1c1ccnc(N)n1 72361270 CHYWBANRQWUVPT-NSHDSACASA-N 248.330 1.768 0 40 BDAB Cc1c(C)[n+](C)c([C@@H](CC(=O)O)C(C)C)n1O 524733863 WHTJOIFQHCBCRU-JTQLQIEISA-O 241.311 1.381 0 40 BDAB CCOCCO[C@H]1CN[C@@H](CC(C)C)C1 217862665 RXMBQUIOYOLZGS-NWDGAFQWSA-N 215.337 1.816 0 40 BDAB CC(C)(C)OC(=O)CNC1CCOCC1 37473294 PCTWYKCKMPGYQB-UHFFFAOYSA-N 215.293 1.097 0 40 BDAB CC(C)(C)OC(=O)Nc1cccc(CO)n1 39957263 RCLIUAJKGDHJMP-UHFFFAOYSA-N 224.260 1.921 0 40 BDAB in-vitro CC(C)CC(=O)N1C(=N)O[C@H]2CSC[C@@H]21 72397920 BBBMHDYKXLXNPE-YUMQZZPRSA-N 228.317 1.310 0 40 BDAB COC[C@@H](OC)c1ccc([C@@H](O)CN)cc1 72220059 URBDUTOIOCDRNK-NWDGAFQWSA-N 225.288 1.013 0 40 BDAB O=C(O)c1cccc(O)c1C(=O)N1CCCCC1 219332933 ZXBFUDYLPCHERJ-UHFFFAOYSA-N 249.266 1.717 0 40 BDAB CCN(CC(N)=O)C[C@@H]1C(C)=CCC[C@H]1C 188073935 ITCUOPUXRWXGAD-VXGBXAGGSA-N 224.348 1.786 0 40 BDAB CN(CCO)Cc1ccc(Cl)nc1 37899261 IFPVSBHFHFSCHH-UHFFFAOYSA-N 200.669 1.159 0 40 BDAB CN[C@@H]1CCCN(CC(=O)c2cccs2)C1 79438633 VPKVISDAJWQYMT-SNVBAGLBSA-N 238.356 1.615 0 40 BDAB CC(=O)NCCC(=O)N1C[C@@H](C)C[C@@H](C)C1 33023839 INUWMVPXHCXUOD-AOOOYVTPSA-N 226.320 1.017 0 40 BDAB Cn1c(-c2ccco2)cc(C(=O)O)cc1=O 218265791 XITZTEXKTUEIHL-UHFFFAOYSA-N 219.196 1.344 0 40 BDAB COc1ccc(-n2nnnc2Cl)cc1 72220714 QTVDMIBVOOHUKY-UHFFFAOYSA-N 210.624 1.324 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)C1CCCC1 40047688 NMQPTXAFBIGZGR-UHFFFAOYSA-N 221.304 1.569 0 40 BDAB CC[C@@H](C)Nc1ccc(N)cc1C(=O)NC 225453891 NVLOXKNQXRCZAP-MRVPVSSYSA-N 221.304 1.839 0 40 BDAB Cc1noc(CNC(=O)CCc2ccccc2)n1 44454112 DQPCVOUBQWKCPO-UHFFFAOYSA-N 245.282 1.627 0 40 BDAB COCCCNC[C@H](C)C(=O)OC(C)(C)C 47219074 BKWKARLXRROLAY-JTQLQIEISA-N 231.336 1.590 0 40 BDAB COc1ccc2nc(CSC)[nH]c(=O)c2c1 89467025 FINFJACQDRHTKV-UHFFFAOYSA-N 236.296 1.795 0 40 BDAB O=C(CCN1CCC[C@H](CO)C1)c1ccccc1 43220484 XWPDSOSNNQNOSM-ZDUSSCGKSA-N 247.338 1.964 0 40 BDAB CS[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 40523170 KTZBCJMDJLAIPY-XHNCKOQMSA-N 217.334 1.374 0 40 BDAB COC(=O)c1ccc2c(c1)NCCS2 40566695 JRZWODHWKQUXNO-UHFFFAOYSA-N 209.270 1.991 0 40 BDAB OCCCN1CCCc2c(F)cccc21 89800187 XFUHBXJECDKTLP-UHFFFAOYSA-N 209.264 1.961 0 40 BDAB COc1coc(C(=O)Nc2cccnc2)cc1=O 40268586 KKQCIYDSEHSAHL-UHFFFAOYSA-N 246.222 1.296 0 40 BDAB CCc1sc(NC(C)=O)nc1CC(=O)O 44831182 FDWWYUQPJNQIKV-UHFFFAOYSA-N 228.273 1.291 0 40 BDAB CCNC(=O)CCn1ncc2c(C)cccc21 40758209 VXTVIFIABWDYBI-UHFFFAOYSA-N 231.299 1.871 0 40 BDAB C[C@H](Cc1ccccc1F)NC1(C(N)=O)CC1 191482113 INBYMTLWWDKFPF-SECBINFHSA-N 236.290 1.364 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1cccc(F)c1 96526096 UORXKGYDDZMKEL-NXEZZACHSA-N 208.236 1.056 0 40 BDAB CCC(C)(C)NS(=O)(=O)Cc1ccon1 95961041 MLAFZLSZPLLKCB-UHFFFAOYSA-N 232.305 1.283 0 40 BDAB Cc1n[nH]c([C@H](N)c2ccc(F)cc2)n1 95533234 PYXKHRKHODNTCW-SECBINFHSA-N 206.224 1.300 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1ccc(C)cc1 96525973 DDMKFWWJCORITA-QWRGUYRKSA-N 204.273 1.226 0 40 BDAB COC(=O)[C@]1(C)CCN([C@H]2CCCC[C@@H]2O)C1 245338972 PSTYTNIKHJPIFB-GMXVVIOVSA-N 241.331 1.175 0 40 BDAB CC(C)(C)c1cc2c(O)nc(N)nc2[nH]1 256052411 NDYFYZBQFVOMIT-UHFFFAOYSA-N 206.249 1.543 0 40 BDAB CNc1nn(-c2cc(C)ccc2C)nc1C(=O)O 256047449 MMUJNADEDOCYJP-UHFFFAOYSA-N 246.270 1.624 0 40 BDAB COCCN(C)Cc1ccn(-c2ccccc2)n1 52187496 KVKXWSMFTZJVOH-UHFFFAOYSA-N 245.326 1.951 0 40 BDAB CC(C)Cn1nnnc1-c1cccnc1O 685938687 ZQIPKOBGDIEKPR-UHFFFAOYSA-N 219.248 1.097 0 40 BDAB CCOCCCNC(=O)c1sc(C)nc1C 53576274 XPKAHEWEPVVXAU-UHFFFAOYSA-N 242.344 1.916 0 40 BDAB CCOCCCN1CC[C@H](N)[C@H](C)C1 49709325 AMSJCLFYWQBSTK-MNOVXSKESA-N 200.326 1.082 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CCCC[C@H]2[C@@H](C)N)o1 63193685 OGFVRDKNMAQOLA-MNOVXSKESA-N 236.315 1.930 0 40 BDAB CC(C)NC(=O)N(C[C@@H](C)O)C(C)C 75110031 KXPRMKXGSHVFNR-SECBINFHSA-N 202.298 1.196 0 40 BDAB CS(=O)(=O)c1cc(C#N)cc(C(F)(F)F)c1 204940756 IDQPGGZQJMVJAG-UHFFFAOYSA-N 249.213 1.981 0 40 BDAB Cc1nc(CNC(=O)Nc2cccc(F)c2)n[nH]1 79358792 JTHGQRBGXBSOHV-UHFFFAOYSA-N 249.249 1.574 0 40 BDAB c1cc(C2CC2)nnc1OC[C@@H]1CCNC1 1888834556 NDGXTDXNRYZKJM-SECBINFHSA-N 219.288 1.342 0 40 BDAB O=Cc1ccccc1CN1CCOCC1 20230875 YPZNTOVVELIJGI-UHFFFAOYSA-N 205.257 1.331 0 40 BDAB in-vitro COc1cccc(CC(=O)N2C[C@H]3C[C@H]2CO3)c1 371753130 MVRQQWMOLJIZEG-WCQYABFASA-N 247.294 1.237 0 40 BDAB NC[C@H](c1ccco1)N1CCSCC1 20257087 HMLNMAFOSFZWAK-SECBINFHSA-N 212.318 1.328 0 40 BDAB COc1ccc(-c2nn(C)cc2C=O)cc1 12428165 CIWYEGHUTITAFG-UHFFFAOYSA-N 216.240 1.908 0 40 BDAB in-vitro Cc1ccc(OCC(N)=O)c2c1[C@@H](C)CC2=O 12944783 AKJIZYMFBPBNHZ-QMMMGPOBSA-N 233.267 1.549 0 40 BDAB CCCCNC(=S)NC1CCC(O)CC1 16638878 JJOSEKRNFTXQMT-UHFFFAOYSA-N 230.377 1.554 0 40 BDAB C/C=C(/C)C1(CCCC)C(=O)NC(=O)NC1=O 16921278 HCIVICGGJAIDCU-YVMONPNESA-N 238.287 1.495 0 40 BDAB O=c1[nH]cnc(O)c1C1C=CC=CC=C1 17014289 LQVUKFSJNUXWRE-UHFFFAOYSA-N 202.213 1.241 0 40 BDAB CCc1ccc(C(=O)NCCCC(=O)O)cc1 19410603 AMXGXWFHGARVTE-UHFFFAOYSA-N 235.283 1.844 0 40 BDAB NC(=O)c1ccccc1C(=O)N1CCCCCC1 200864522 HJUJJQFGSUPBPQ-UHFFFAOYSA-N 246.310 1.802 0 40 BDAB CC(C)(C)C(=O)N[C@@H]1CC[C@@H]2OCCO[C@H]2C1 244998745 KRNHIFQKLOHWOX-VWYCJHECSA-N 241.331 1.485 0 40 BDAB CN(C(=O)c1ccc(C(=O)O)cc1)C1CC1 35347758 XZCVLRPEZYZBIV-UHFFFAOYSA-N 219.240 1.619 0 40 BDAB in-vitro COc1ccc(Cl)cc1CNn1cnnc1 7601431 HNEMRKXTMJRDCL-UHFFFAOYSA-N 238.678 1.684 0 40 BDAB CN[C@@H](C(=O)O)c1cc(F)ccc1F 37180375 CKSBJYFSKSPAMJ-MRVPVSSYSA-N 201.172 1.310 0 40 BDAB biogenic,in-vitro CC(=O)NCCOc1cccc2ccc[n+](C)c12 96191769 QLTVFKAMBIXRJJ-UHFFFAOYSA-O 245.302 1.179 0 40 BDAB O=c1oc2cccnc2n1CCN1CCCC1 5279 XYDWDMGEYJPHHN-UHFFFAOYSA-N 233.271 1.085 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccn(C)c(=O)c2)C1 30548708 QGADPIUCOAFFKI-PHIMTYICSA-N 248.326 1.503 0 40 BDAB Cc1cc(C)cc(C(=O)N2CC[C@H](CN)C2)c1 50245870 SRQBLXNWADZHQH-GFCCVEGCSA-N 232.327 1.724 0 40 BDAB O=C([C@H]1Cc2ccccc21)N1CC[C@@H](CO)C1 90985162 WNFMZRNNHZRFRI-MFKMUULPSA-N 231.295 1.167 0 40 BDAB CCc1nnsc1C(=O)N[C@H](C)CC 40464626 DJNQPIWDHFMVJK-ZCFIWIBFSA-N 213.306 1.629 0 40 BDAB O=C(O)CCN1C(=S)CSC1=S 1568997 ROONOSCQTGQBKL-UHFFFAOYSA-N 221.328 1.122 0 40 BDAB in-vitro C[C@]12CCC[C@@](CC(=O)O)(C1)NC(=O)C2 1679064 JOAMJIGORAJFKZ-GHMZBOCLSA-N 211.261 1.300 0 40 BDAB CCCCN1C(=O)N[C@H](Cc2ccccc2)C1=O 1614366 ZOTOLRCNCFQPTN-GFCCVEGCSA-N 246.310 1.950 0 40 BDAB C[C@@](N)(CSCc1ccccc1)C(=O)O 2033396 GPRLUSIRSONVHX-LLVKDONJSA-N 225.313 1.722 0 40 BDAB CCn1cc([C@H](O)CNC)c2ccccc21 2037396 VVSPHTVFNGUXSK-CYBMUJFWSA-N 218.300 1.914 0 40 BDAB CCCC(=O)NCc1ccc(-n2cncn2)nc1 40534735 XBRBVXNEGIWUKD-UHFFFAOYSA-N 245.286 1.079 0 40 BDAB Cc1ccnc(SC(=O)c2cnccn2)n1 3196788 HYECPXOHORDANR-UHFFFAOYSA-N 232.268 1.508 0 40 BDAB CNC(=O)CSc1ccc(NC(C)=O)cc1 28801466 YLZUTZDSSPUAHC-UHFFFAOYSA-N 238.312 1.483 0 40 BDAB O=C(c1ccccc1F)N1CCC[C@@H]1CO 31870197 TXXJCGJRVPNTSO-SECBINFHSA-N 223.247 1.423 0 40 BDAB CS(=O)(=O)N1CCC(c2nccs2)CC1 40623551 PYCBJKLTYLAFLN-UHFFFAOYSA-N 246.357 1.282 0 40 BDAB CC(=O)NC[C@H](c1ccc(C)cc1)N(C)C 40615331 AYAKINYXWMFAMZ-CYBMUJFWSA-N 220.316 1.734 0 40 BDAB O=C(NC1C[C@@H]2CC[C@H](C1)N2)c1ccccc1 4889961 QANAUZDHCPNRQE-FUNVUKJBSA-N 230.311 1.699 0 40 BDAB CC[C@@H](C)NC(=O)CCC(=O)N[C@H](C)CC 6116063 OKIKPELUQJLFLB-NXEZZACHSA-N 228.336 1.596 0 40 BDAB COc1ccc(C(=O)Nc2cc(C)[nH]n2)cc1 6412808 RSYGOOCOEPSGHQ-UHFFFAOYSA-N 231.255 1.979 0 40 BDAB Cc1cc(=O)[nH]c2sc3c(N)ncnc3c12 6545671 JEQOAGLXWLUTCQ-UHFFFAOYSA-N 232.268 1.423 0 40 BDAB CCn1nnc(NCc2ccccc2Cl)n1 32616990 BPHZMQXYIXWMRP-UHFFFAOYSA-N 237.694 1.959 0 40 BDAB CCN1CCN(CCOc2ccccc2)CC1 41264144 XFTZBIBHKNWFFC-UHFFFAOYSA-N 234.343 1.703 0 40 BDAB CCc1cnc(N2CCC[C@H](CO)C2)nc1 259191686 HNEKKENHIHNLEQ-NSHDSACASA-N 221.304 1.248 0 40 BDAB CC[C@H](C)C(=O)Nc1nc(CC(N)=O)cs1 22521502 GAYAIDAXJUWCSA-LURJTMIESA-N 241.316 1.156 0 40 BDAB CCNc1ncc2c(n1)CN(C1CCCC1)C2=O 57279632 BXINXMDRWYAPKA-UHFFFAOYSA-N 246.314 1.807 0 40 BDAB COCC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 42851737 CAIZCRKPCYIXKH-YUMQZZPRSA-N 239.237 1.870 0 40 BDAB O=C(O)COc1ccc2c(c1)CCCC2=O 34206198 IFONAOUMGJIAIN-UHFFFAOYSA-N 220.224 1.669 0 40 BDAB CN(C)c1nc(N(C)C)n(-c2ccc(F)cc2)n1 1393333 YVDBKFAWAUNGBG-UHFFFAOYSA-N 249.293 1.538 0 40 BDAB Cn1cc(NC(=O)CCc2ccco2)cn1 25307105 IILMBTHGWUSSRH-UHFFFAOYSA-N 219.244 1.584 0 40 BDAB CC[C@H](C)NC(=S)NC[C@H]1CCCN1CC 35185072 BZQMEGHEMKZQNH-WDEREUQCSA-N 243.420 1.733 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ncnc3[nH]ncc23)C1 12547860 JUWKJFZVNANPKH-DTORHVGOSA-N 231.303 1.835 0 40 BDAB CSc1nc(C)c(CN2CCCC2)c(=O)[nH]1 62701949 AQQIKMXFLXRMIO-UHFFFAOYSA-N 239.344 1.396 0 40 BDAB Cc1ccnc(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 108104710 OBQRQZHJLSGINC-OPRDCNLKSA-N 205.261 1.517 0 40 BDAB Cc1cnn(CCNc2cc(C)nc(C)n2)c1 108949059 ILWBOCUPTRMFHC-UHFFFAOYSA-N 231.303 1.710 0 40 BDAB O=C1CN(c2cccc(Cl)c2)C=NN1 20133890 CJDAYISJFPNGKP-UHFFFAOYSA-N 209.636 1.220 0 40 BDAB O=C(NCc1cccs1)NC[C@H]1CCOC1 44948635 FOXBGBJDRUKISY-SECBINFHSA-N 240.328 1.584 0 40 BDAB O=C(NC[C@@H](O)c1ccccc1)NC1CCCC1 36390597 ZPSJECRBQLFLHJ-CYBMUJFWSA-N 248.326 1.962 0 40 BDAB CCCNC(=O)C1=Cc2ccccc2OC1 12944708 VPTZFKWVVAAPKO-UHFFFAOYSA-N 217.268 1.989 0 40 BDAB COc1ccc(Cn2ccnc2CO)cc1 70125822 BXTKMJXBYFKUBS-UHFFFAOYSA-N 218.256 1.432 0 40 BDAB Cn1c(CC(N)=S)nc2ccccc21 3888420 XJXHIQBZWBTMCG-UHFFFAOYSA-N 205.286 1.402 0 40 BDAB Cn1nccc1CN[C@@H](CO)Cc1ccccc1 63218618 WYHBDEPNKJCNRN-CYBMUJFWSA-N 245.326 1.113 0 40 BDAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccn[nH]1 13961036 JQHJVZCWANCGBW-SFYZADRCSA-N 235.243 1.015 0 40 BDAB CC(C)OCCCNC(=O)c1cccnc1N 67292175 XHIHIXZBBNCJEW-UHFFFAOYSA-N 237.303 1.209 0 40 BDAB Cc1ccc(OC[C@@H]2CCOC2)c(CO)c1 70955826 ARMPBKCXEDXYII-LLVKDONJSA-N 222.284 1.903 0 40 BDAB in-vitro FC(F)(F)c1cc([C@H]2CCCNC2)n[nH]1 19686210 SUYFEJKANXXCAT-LURJTMIESA-N 219.210 1.896 0 40 BDAB in-vitro Cc1cc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)[nH]n1 71821245 FXBHYFIUTOJXDZ-RYUDHWBXSA-N 249.314 1.502 0 40 BDAB CCCCn1c(=N)n(CC(N)=O)c2ccccc21 19973652 QMGUKLJOENIMIA-UHFFFAOYSA-N 246.314 1.208 0 40 BDAB Cc1ccccc1CCNC(=O)c1cnccn1 9455469 CIZYDHGAZQYLBP-UHFFFAOYSA-N 241.294 1.758 0 40 BDAB COc1ccnc(NC[C@](C)(O)C(C)C)n1 71902766 FJIKOWMVBRGFKK-NSHDSACASA-N 225.292 1.304 0 40 BDAB Cc1ccc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)nc1 97107661 NKHIDFKIXSEMQR-WDEREUQCSA-N 247.298 1.449 0 40 BDAB O=S(=O)(Nc1ccon1)c1cccc(F)c1 95381690 CUFVFYFRMVPMAX-UHFFFAOYSA-N 242.231 1.615 0 40 BDAB CO[C@@H](CNC(=O)c1ccnc(F)c1)C(C)C 74033602 YSOFNNRMLRKIKC-JTQLQIEISA-N 240.278 1.622 0 40 BDAB CC(C)c1nc(Cl)n(-c2ncccn2)n1 22125456 IGMREBSIKLQDQE-UHFFFAOYSA-N 223.667 1.834 0 40 BDAB C[C@H]1CNC[C@@H](C)N(C(=O)OC(C)(C)C)C1 1554770437 SZYKEFDUYXJPLR-VHSXEESVSA-N 228.336 1.851 0 40 BDAB c1coc(CNCCCn2ccnc2)c1 34924595 FWWZBBUFADMPRR-UHFFFAOYSA-N 205.261 1.656 0 40 BDAB Cc1ccc2c(c1)[C@@](N)(C(=O)O)CCO2 36142150 MTRKBGIMZUJALV-LLVKDONJSA-N 207.229 1.016 0 40 BDAB C[C@@H](N)CN1CCC(CN2CCCC2)CC1 62036376 UTIBOHILZIMKDJ-GFCCVEGCSA-N 225.380 1.141 0 40 BDAB Cc1nc(N2CCCCC2)c2c(n1)c(C)nn2C 32650571 JMGULKBTULYBFG-UHFFFAOYSA-N 245.330 1.970 0 40 BDAB CC(C)(C)c1nnc2c(C(=O)O)cccn12 36241194 ALXCAJPAPVNTBF-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB Cc1cc(CN(C)C(=O)c2c(C)noc2C)no1 31115662 CFMRDFPMYMKDHV-UHFFFAOYSA-N 249.270 1.860 0 40 BDAB COc1ccc(NC(=O)C2CCN(C)CC2)cc1 74713362 VIDFQXVHRPPTSE-UHFFFAOYSA-N 248.326 1.976 0 40 BDAB COc1ccc(C)cc1CNC[C@@H](C)O 35161899 JYAUCPKQAMDYSO-SNVBAGLBSA-N 209.289 1.474 0 40 BDAB OC[C@H]1CCCN(c2cnnc(O)c2Cl)C1 70789822 KLOIDFLGRHIONV-ZETCQYMHSA-N 243.694 1.044 0 40 BDAB COC(=O)[C@@H]1CCc2[nH]c3ccc(N)cc3c21 217910643 QDMUJYRTBLHPTD-MRVPVSSYSA-N 230.267 1.953 0 40 BDAB CCC[C@H](C)Nc1ccc(C(N)=O)cc1N 35330686 WMOLIVKYLICVPC-QMMMGPOBSA-N 221.304 1.968 0 40 BDAB COc1ccc(C(=O)NCCc2c[nH]cn2)cc1 6621632 MLTNENMDGPXNJI-UHFFFAOYSA-N 245.282 1.391 0 40 BDAB Fc1cccc(N2CC[C@H]3CNC[C@H]32)c1 38157684 JSBFVPCJAHEFGS-JOYOIKCWSA-N 206.264 1.624 0 40 BDAB CC(C)N(C)CC(=O)NCC1(O)CCCCC1 75210146 UZOOQPZIMGMDOF-UHFFFAOYSA-N 242.363 1.138 0 40 BDAB CC(C)N(C(=O)[C@H](C)N)[C@@H](C)c1ccccn1 79421817 RIGKYCULGKAMPQ-QWRGUYRKSA-N 235.331 1.727 0 40 BDAB CCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@H](C)CC 217353683 PYPJXFGFZSQIJH-ZJUUUORDSA-N 247.360 1.211 0 40 BDAB O=C(O)c1nnn(C2CCCC2)c1Cl 72220894 GERNBLRBUOJZHP-UHFFFAOYSA-N 215.640 1.745 0 40 BDAB N[C@@H](c1ccccc1)c1n[nH]c(C2CC2)n1 41058752 FERFRUNSZLTPKH-JTQLQIEISA-N 214.272 1.730 0 40 BDAB Cc1nnc(CCC(=O)N2CCC[C@@H](C)C2)o1 41193418 DYYGSNWXSIWQNT-SECBINFHSA-N 237.303 1.569 0 40 BDAB O=C(CO)c1ccc(OC(F)(F)F)cc1 89063932 CWRIGKOKGCEGTA-UHFFFAOYSA-N 220.146 1.760 0 40 BDAB C[C@H]1CCCN(CCNC2=NCCCCN2)C1 521396912 CWBHGGLGUBHORA-LBPRGKRZSA-N 238.379 1.047 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1ccccc1F 229561339 JATIYLSJUTVQKD-ZWNOBZJWSA-N 223.291 1.729 0 40 BDAB O=C(NC1CC1)c1cnc(C2CC2)nc1 222591951 BEHMYULTDMEAGS-UHFFFAOYSA-N 203.245 1.246 0 40 BDAB COC(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1 82258541 DLYGSVSDSWDHQI-NSHDSACASA-N 248.282 1.107 0 40 BDAB O=c1cc2n(cc1O)-c1ccccc1NC2 40164030 DRMWSDHQFQDGPC-UHFFFAOYSA-N 214.224 1.469 0 40 BDAB Cc1ccc(C(=O)OCCCC(N)=O)c(C)c1 83771996 KCALCGTUXGWVLJ-UHFFFAOYSA-N 235.283 1.726 0 40 BDAB COC(=O)c1ccc(Cn2ccnn2)c(F)c1 195568123 CXTZUZYXQUMGAY-UHFFFAOYSA-N 235.218 1.252 0 40 BDAB COC(=O)[C@@H]1CCCN1c1cccc(C=O)c1 199543459 NOEWACMZZDJCKN-LBPRGKRZSA-N 233.267 1.641 0 40 BDAB CS[C@@H]1CCN(C2CCOCC2)C1=O 98016321 ZMAMFMPELSRANW-SECBINFHSA-N 215.318 1.129 0 40 BDAB OCCC[C@@H]1CN(Cc2ccccc2)CCN1 142469813 GXZCYZWVLVGPIV-CQSZACIVSA-N 234.343 1.233 0 40 BDAB CCOC(=O)[C@@H]1COc2cc(OC)ccc2C1 90470927 WYDXWFSEPMSSNJ-JTQLQIEISA-N 236.267 1.809 0 40 BDAB O=C1c2ccc(F)cc2CN1CC1CCNCC1 98213934 BTGHOYKDYNCNFR-UHFFFAOYSA-N 248.301 1.781 0 40 BDAB Cc1csc([C@@H](C)N2CCNCC2)n1 49815043 HPXWOHLQSZGUPU-SECBINFHSA-N 211.334 1.418 0 40 BDAB in-vitro Nc1cc(Br)nn1CC(F)(F)F 953061366 AVSAMLWUQYVBIB-UHFFFAOYSA-N 244.014 1.790 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2CNCC[C@@H]21 90635694 GSSIZLVUEGJKBB-OLZOCXBDSA-N 246.310 1.617 0 40 BDAB O[C@@]1(C(F)(F)F)CCN(Cc2cccnc2)C1 81068169 YVZNOLRUVOTZKQ-JTQLQIEISA-N 246.232 1.581 0 40 BDAB CN1CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C1 95347668 ZYSHANRYTYMJTR-QWRGUYRKSA-N 240.347 1.948 0 40 BDAB CCN(CC)CCN(C)c1cnn(C)c1 97050833 QQDXIXPGCOAEJK-UHFFFAOYSA-N 210.325 1.198 0 40 BDAB CCOC(=O)[C@H](C)N1CCS[C@@H](C)CC1 192168592 NEROHGVBNVQVJF-UWVGGRQHSA-N 231.361 1.765 0 40 BDAB CCOC(=O)c1cc2c([nH]1)[C@H](O)C(F)(F)CC2 219862904 YYPARUHPMDDERW-VIFPVBQESA-N 245.225 1.806 0 40 BDAB O=C1CC2(CCNCC2)ON1Cc1ccccc1 1549168538 XGWPHWFTTVARPR-UHFFFAOYSA-N 246.310 1.473 0 40 BDAB COc1ccc(C[C@@H](C)C(=O)O)c(OC)c1 11976630 RCFFEHKELBRIBP-MRVPVSSYSA-N 224.256 1.967 0 40 BDAB COC(=O)[C@@]12[C@@H]3[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@H]([C@@H]12)C3(F)F 169795885 HZUCKQVPGJAKGK-MJGSFAMHSA-N 226.222 1.553 0 40 BDAB CCCn1nccc1CNC[C@@H]1CCCO1 164827351 PKDRQSZUTPBJDQ-LBPRGKRZSA-N 223.320 1.562 0 40 BDAB CC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1 271011 AXMUMLFAYKZKIC-CABZTGNLSA-N 235.283 1.741 0 40 BDAB CC(C)c1cc(=O)[nH]c(-c2cccnc2)n1 36755229 MEOWVRYZCHTLHW-UHFFFAOYSA-N 215.256 1.955 0 40 BDAB NC[C@@H](CO)Cc1cc(F)ccc1F 37228255 IQMMHOQEGBMMTK-ZETCQYMHSA-N 201.216 1.075 0 40 BDAB in-vitro O=C1[C@H]2CCC[C@H]2C(=O)N1Cc1ccccc1 38236788 MIVQUQMOPVQLCZ-TXEJJXNPSA-N 229.279 1.972 0 40 BDAB in-vitro Cc1nsc(N2C[C@@H]3CCC[C@]3(CO)C2)n1 624669322 GZXRWKMOTQIBSV-GXSJLCMTSA-N 239.344 1.445 0 40 BDAB CN(C)S(=O)(=O)c1ccc(F)c(Cl)c1 74462 ZXYMYAGGEHXBMR-UHFFFAOYSA-N 237.683 1.729 0 40 BDAB FC(F)(F)c1cccc([C@H]2CNCCN2)c1 39363560 YFYVJMADMDQPCS-SNVBAGLBSA-N 230.233 1.939 0 40 BDAB O=C(O)c1ccc(CCN2CCC(O)CC2)cc1 44563539 QCDGFRHBHHQYLI-UHFFFAOYSA-N 249.310 1.384 0 40 BDAB O=C(NC[C@@H](O)c1ccccc1)c1ccoc1 35119967 RRKNYDKIZDFFJL-GFCCVEGCSA-N 231.251 1.743 0 40 BDAB C[C@@H]1CCCN(CC(=O)NC[C@@H]2CCCO2)C1 40461072 OGHGHPZBORJKGP-NEPJUHHUSA-N 240.347 1.014 0 40 BDAB COc1ccc(-c2cc(=O)cc(C(N)=O)o2)cc1 1591302 SGALSROPOKNSOG-UHFFFAOYSA-N 245.234 1.414 0 40 BDAB CC/C=C(\C)C1(CC)C(=O)NC(=S)NC1=O 1710370 VFWWVUSKBIDTAN-VOTSOKGWSA-N 240.328 1.270 0 40 BDAB CCc1ccc(NC(=O)C(=O)N2CCCC2)cc1 6356225 PZFPAWOBXMBHKN-UHFFFAOYSA-N 246.310 1.810 0 40 BDAB C[C@H]1CN(c2ncnc3sccc23)CCO1 45683510 VLLWOHOIPLVEMR-QMMMGPOBSA-N 235.312 1.916 0 40 BDAB O=C(Nc1cnccn1)C1CCCCC1 6943654 QPZBLVLVPFNBJA-UHFFFAOYSA-N 205.261 1.995 0 40 BDAB O=C(O)C[C@]1(O)CCCN(Cc2ccccc2)C1 52249132 WNJCALQSYAGVPA-CQSZACIVSA-N 249.310 1.488 0 40 BDAB CCCC1=NN(C(C)=O)[C@@](O)(C(F)(F)F)C1 10152510 WKKXRGLAICRGDG-QMMMGPOBSA-N 238.209 1.646 0 40 BDAB Oc1ccccc1C1(O)C2[C@@H]3C4CC5[C@H]3C1[C@H]5[C@@H]42 104202074 UUNXFWHRVDDFIT-AMCHSSALSA-N 240.302 1.968 0 40 BDAB CN1C(=O)[C@@H](C(=O)O)[C@H]2C[C@H]1Oc1ccccc12 100499712 HBESDSVSEHUBNQ-GDPRMGEGSA-N 247.250 1.052 0 40 BDAB CCOC(=O)c1c(N)ccnc1C(F)(F)F 12413700 MZLBLQQAMOEOHM-UHFFFAOYSA-N 234.177 1.859 0 40 BDAB O=C(O)CCNCc1ccc(Cl)cc1 3026288 IYYANEAXGXRRNO-UHFFFAOYSA-N 213.664 1.904 0 40 BDAB in-vitro Cn1c(=O)n(C)c2cc(Cl)c(N)cc21 20198673 OHMBJXFJECEHTK-UHFFFAOYSA-N 211.652 1.113 0 40 BDAB CC(C)c1noc(N(C)CCC(=O)O)n1 107214966 FUWBFROKDZVYME-UHFFFAOYSA-N 213.237 1.104 0 40 BDAB Cc1noc(C)c1[C@H]1NCCn2cccc21 26422571 MRHQPZYGYLHPQK-LBPRGKRZSA-N 217.272 1.786 0 40 BDAB O=Cc1ccc(N2CCCC2=O)cc1F 20443211 KQWVPZDDAOYNDE-UHFFFAOYSA-N 207.204 1.765 0 40 BDAB O=Cc1cnc(COc2ccccc2)nc1 26505737 RNFFWZMRMUFCHY-UHFFFAOYSA-N 214.224 1.868 0 40 BDAB COc1cccc(-n2ccc(C(=O)O)n2)c1 20475906 AMAOKRAYAGBQRE-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB CCNC(=O)CN(Cc1ccccc1)C1CC1 58202683 PGVCMXCDUUQRAK-UHFFFAOYSA-N 232.327 1.787 0 40 BDAB O=C(Cc1ccc(F)cc1)N1CCC[C@@H](O)C1 12919876 FVDKBULAKBURJD-GFCCVEGCSA-N 237.274 1.352 0 40 BDAB Cc1cccc(O[C@H](C)C(=O)N2CCC2)c1 12975919 UACJWXKKXOLXCV-LLVKDONJSA-N 219.284 1.995 0 40 BDAB Cc1ccc([C@H](C)NC[C@@]2(O)CCOC2)s1 90849290 FOGIEAXULJVSPO-JQWIXIFHSA-N 241.356 1.859 0 40 BDAB COC(=O)[C@H]1Cc2ccc(C)cc2C(=O)O1 5033539 BOENWJNMXOSCSU-SNVBAGLBSA-N 220.224 1.250 0 40 BDAB CCOC(=O)c1ccc2cc(=O)[nH]n2c1C 20312984 XPQGIAIBXGRBGA-UHFFFAOYSA-N 220.228 1.113 0 40 BDAB COc1ccccc1CNC(=O)c1cccnn1 22073152 NFXMNWVCVAOCNB-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB CC(C)(C)NC(=O)C(=O)NCCc1ccccc1 4525694 MQJJWHQAKKASAD-UHFFFAOYSA-N 248.326 1.260 0 40 BDAB O=C(O)C[C@H](Sc1cccs1)C(=O)O 4813650 XJPYNLPDHCIDDI-YFKPBYRVSA-N 232.282 1.768 0 40 BDAB C[C@@H](NC(=O)C1CCCC1)c1cnn(C)c1 27919571 CWNPYOUPCMFVAH-SECBINFHSA-N 221.304 1.788 0 40 BDAB O=C(C1CC1)N1CCOc2ccccc2C1 82353439 KAJPYUMWWNIKHI-UHFFFAOYSA-N 217.268 1.818 0 40 BDAB CCCNc1ncc(CNC(C)C)cn1 62717709 LWJSNWCBCFJMNL-UHFFFAOYSA-N 208.309 1.797 0 40 BDAB C1CN[C@H]2[C@@H](C1)[C@H]1CCCCN1[C@H]1CCCCN21 19323859 BJPDKJGEOOTNHF-GBJTYRQASA-N 249.402 1.992 0 40 BDAB CCc1cc2c(=O)n(N)c(CC)nc2s1 9193759 RWNJWUQTGDSTNY-UHFFFAOYSA-N 223.301 1.297 0 40 BDAB Cc1cc2ncn(CC(=O)NC3CC3)c2cc1C 9157890 FZASTSHWFHDMIS-UHFFFAOYSA-N 243.310 1.932 0 40 BDAB NC[C@H]1CC(=O)N(CCc2ccccc2)C1 19669366 YMCDGSOVLJAQPW-GFCCVEGCSA-N 218.300 1.036 0 40 BDAB in-vitro C[C@@H](CO)CNc1nccnc1Cl 83387680 JBAQFJSFPFSAAW-ZCFIWIBFSA-N 201.657 1.170 0 40 BDAB C[C@@H]1CC(C)(C)NC(=S)N1CCC(=O)O 19737441 QDDYBETUOMEEBR-SSDOTTSWSA-N 230.333 1.208 0 40 BDAB CN[C@@H]1CCCN(CCc2ccccc2OC)C1 19735489 QZWNATGKKLVYRO-CQSZACIVSA-N 248.370 1.922 0 40 BDAB COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1O 72187436 LNTDJAQQPGLCGB-OLZOCXBDSA-N 249.310 1.042 0 40 BDAB Cn1ncnc1NC(=O)[C@H]1C[C@H]1c1ccco1 89741183 TWWVCLVGARLOPJ-SFYZADRCSA-N 232.243 1.150 0 40 BDAB CCC1(C(=O)N[C@H](C)C(=O)O)CCCC1 87315448 UFLWHXOLWJJTBP-MRVPVSSYSA-N 213.277 1.546 0 40 BDAB Cn1c(CO)nnc1-c1ccc(F)cc1 75844702 CRJCOEFQLBEIHM-UHFFFAOYSA-N 207.208 1.114 0 40 BDAB in-vitro C[C@@H]1C[C@H]1c1nc(-c2cnccn2)no1 84508555 URUTYPJRUAJGRX-RNFRBKRXSA-N 202.217 1.650 0 40 BDAB CSC[C@@H](CCO)Nc1nccc(C)n1 77236834 JMKYGQHRAWTQID-SECBINFHSA-N 227.333 1.311 0 40 BDAB CN1CC(=O)N(CCCCC(F)(F)F)C1=O 95972984 XUVMYKJBXCBFCC-UHFFFAOYSA-N 238.209 1.613 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](C(=O)O)C1 79036349 VMVJWQZJKYIFJE-YUMQZZPRSA-N 247.266 1.666 0 40 BDAB in-vitro CCc1cccc2c1N(CC(N)=O)CCC2 69900496 RCOKNQQUAVOESY-UHFFFAOYSA-N 218.300 1.487 0 40 BDAB CN[C@@H](C)Cc1cc(OC)c2c(c1)OCO2 118698007 XEULPLUJSUSGMX-QMMMGPOBSA-N 223.272 1.574 0 40 BDAB in-vitro CCNC(=O)c1cc(N)ccc1OCC 20155774 FWGLVQXSGAFOOC-UHFFFAOYSA-N 208.261 1.417 0 40 BDAB C[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C 39104952 RLHMCXQTIPFLRQ-SFYZADRCSA-N 201.266 1.377 0 40 BDAB Cn1nc(N)cc1CN1CCC[C@@H]2C=CC=C[C@H]21 408716207 JZTVLSVPTFLIMS-WCQYABFASA-N 244.342 1.709 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)[C@H]1C[C@H]1C 59881417 YMXDXNIJWBUTAM-BDAKNGLRSA-N 213.277 1.212 0 40 BDAB Cc1cnc(CN=c2nc(C3CCC3)[nH]o2)o1 517071671 QIJYNMFPANMINZ-UHFFFAOYSA-N 234.259 1.668 0 40 BDAB Cc1c(F)cccc1Nc1ncc(C)c(=O)n1N 408981146 UWNXXKCGUNIZNS-UHFFFAOYSA-N 248.261 1.457 0 40 BDAB OC[C@@H]1CNC[C@@H]1c1cccc(Cl)c1 215720546 DXYYAFINPZAKJE-GXSJLCMTSA-N 211.692 1.635 0 40 BDAB CCS[C@H]1CC[C@H](N(C)CCC(=O)NC)C1 76068625 PEXDFCMYLLTSLE-QWRGUYRKSA-N 244.404 1.729 0 40 BDAB O=C(O)c1ncn(-c2ccc(Cl)cc2)n1 68675303 NQFZERHPFJLLFU-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB C[C@@H]1CNC(C)(C)CN1C(=O)OC(C)(C)C 34521492 RFKDQNITCIOVID-SECBINFHSA-N 228.336 1.994 0 40 BDAB Cc1ccc(CC(=O)NCCCN(C)C)c(C)c1 74960070 DBTZYQYMKDYTKB-UHFFFAOYSA-N 248.370 1.914 0 40 BDAB NC[C@H](N)c1ccc(F)c(Br)c1 35677050 GVWFYJNEJZYKID-QMMMGPOBSA-N 233.084 1.547 0 40 BDAB C[C@H](N)c1c2c(c[nH]c1=O)CCCCC2 72226580 RWVIADQQRKKITF-QMMMGPOBSA-N 206.289 1.664 0 40 BDAB COCC(=O)NC[C@@H]1CCN(c2ccccc2)C1 36391843 LNDZAHQBGQDORE-LBPRGKRZSA-N 248.326 1.276 0 40 BDAB Cc1cc(CCNC(=O)c2ccncc2)on1 77122814 CQTKJAFDSDDHSF-UHFFFAOYSA-N 231.255 1.351 0 40 BDAB CCn1ncc(CN2CCC[C@@H](O)C2)c1C 72397795 WLKLPPPHQXKGSY-GFCCVEGCSA-N 223.320 1.168 0 40 BDAB Cc1ccccc1CC(=O)NC(C)(C)CO 35109747 YRECFLCJBOXOSH-UHFFFAOYSA-N 221.300 1.425 0 40 BDAB Brc1cnn(C[C@@H]2CCOC2)c1 49690136 XURPRHUVCCDDGF-ZETCQYMHSA-N 231.093 1.682 0 40 BDAB in-vitro O=S(=O)(c1ccc(F)s1)N1CCCC1 225385910 ONKAEJDEHPNRSF-UHFFFAOYSA-N 235.305 1.672 0 40 BDAB O=C1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)O)N1 40449249 SZOMBCQXORQIFV-WCBMZHEXSA-N 239.658 1.397 0 40 BDAB O[C@@H]1CCN(Cc2ccccc2)C2(COC2)C1 82342976 PFDRNGQVGHVXAQ-CYBMUJFWSA-N 233.311 1.412 0 40 BDAB CCc1ccc(CN[C@H](C(N)=O)C(C)(C)C)o1 195573585 WMQLFXDEATWYGN-LLVKDONJSA-N 238.331 1.832 0 40 BDAB COCC(C)(C)NC(=O)[C@@H](O)c1ccccc1 81331506 ONWKEWQGSOINJZ-NSHDSACASA-N 237.299 1.261 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H]1CCCCCN1 80992944 MGYVWEJCZQKKAB-NWDGAFQWSA-N 224.348 1.920 0 40 BDAB CN1Cc2cccc([Si](C)(C)C)c2[C@H](O)C1 196807535 BVZKLEZLODRMPC-LLVKDONJSA-N 235.403 1.711 0 40 BDAB COC(=O)c1cnc(-c2cccc(N)c2)nc1C 226103427 XJZZLDZFBMMZTF-UHFFFAOYSA-N 243.266 1.821 0 40 BDAB COc1oc(C(=O)O)cc1Br 85395536 SIONWEMBAUKHKW-UHFFFAOYSA-N 221.006 1.749 0 40 BDAB O=C(N=c1cco[nH]1)N[C@@H]1CCCC[C@H]1F 335258055 JLLFZPBVNGPDES-HTQZYQBOSA-N 227.239 1.499 0 40 BDAB Fc1ccc(C2=NOC3(CCNCC3)N2)cc1 96517306 SKJWBQIEGAYLQR-UHFFFAOYSA-N 235.262 1.187 0 40 BDAB CC[C@H]([C@@H](N)c1cccc(F)c1)S(C)(=O)=O 96524898 RUEODEQCTMMNTB-MNOVXSKESA-N 245.319 1.649 0 40 BDAB COCCSC(=S)N1CCCC1 96990028 ROLOTWGOBSNUJO-UHFFFAOYSA-N 205.348 1.747 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1ccc(Cl)cc1 96526049 YZXKRKDHOQOFIU-NXEZZACHSA-N 224.691 1.571 0 40 BDAB O=C(O)c1ccc(OC[C@@H]2CC2(F)F)nc1 96515603 XGCQEIHWVRMPPU-ZETCQYMHSA-N 229.182 1.814 0 40 BDAB Cc1cc(C)cc(C(=O)NCc2ncnn2C)c1 95403732 AEHVQIOXORBVDH-UHFFFAOYSA-N 244.298 1.362 0 40 BDAB O=C1[C@H]2CCCCC2=NN1C12CC(C1)C2 634625034 WXVQFNSNLBDNPI-XEVUQIKYSA-N 204.273 1.927 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@]12CNC[C@H]1C2 299803647 KCCCNTHRERPOCU-LDYMZIIASA-N 212.293 1.215 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1sccc1C 396830342 RHBJKDNSPWPFRO-RKDXNWHRSA-N 225.313 1.533 0 40 BDAB CN[C@H]1CN(C(=O)OC(C)(C)C)CC12CC2 953032342 RAUSWDYZJRCTJR-VIFPVBQESA-N 226.320 1.605 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(CNC(C)=O)cc1 70243040 SAXHRKLHYIAAMR-SNVBAGLBSA-N 248.326 1.851 0 40 BDAB O=C(c1ccc(F)cc1)N1C[C@H]2COC[C@H]2C1 96054925 RGRFHIGLRBAOHM-PHIMTYICSA-N 235.258 1.544 0 40 BDAB Cc1cc(C(=O)N2CC(n3nccn3)C2)c(C)o1 888107131 PPUZOJYBERNRIA-UHFFFAOYSA-N 246.270 1.185 0 40 BDAB Cc1nnc(O[C@@H]2CCC[C@@H]2N(C)C)s1 585652153 LMNOZMREDBYTBD-DTWKUNHWSA-N 227.333 1.708 0 40 BDAB C[C@@H]1CN(Cc2ccco2)C(=S)NC1=O 5763695 OCZQJMDIVUDYTJ-SSDOTTSWSA-N 224.285 1.132 0 40 BDAB CC(=O)C[C@@H]1CC2(CCC1=O)OCCO2 5105719 NIQZTFPGMOJEJW-SECBINFHSA-N 212.245 1.078 0 40 BDAB COc1cc(N)ccc1N1CCCCC1=O 11920102 IUDJOSQKBKLXDI-UHFFFAOYSA-N 220.272 1.794 0 40 BDAB Cn1c(Cl)cc2nc3ccccc3n2c1=O 13216796 LGTQRHSLOMWHLJ-UHFFFAOYSA-N 233.658 1.840 0 40 BDAB O=C(O)[C@H]1C[C@H]2CC[C@@H]([C@@H]1C(=O)O)C21CC1 13410592 PKIYTJNFACUKEC-RYPBNFRJSA-N 224.256 1.598 0 40 BDAB O=C1N[C@]2(C[C@H]3CC[C@@H]2N3)Nc2ccccc21 13568160 ZSRFQAUXAHSYLG-WLTAIBSBSA-N 229.283 1.063 0 40 BDAB Cc1c(O)nc(-c2ccc(N(C)C)cc2)oc1=O 16265005 KPHXLPGRKKCOEE-UHFFFAOYSA-N 246.266 1.782 0 40 BDAB O=C(O)c1ccc(OC[C@@H]2CCCO2)nc1 19399950 KPSZPJTYJAGKSF-VIFPVBQESA-N 223.228 1.338 0 40 BDAB O=C1c2ccccc2C[C@@H]1[C@@H]1CCCN1 19695367 ITATZIBCEDJSHE-NEPJUHHUSA-N 201.269 1.794 0 40 BDAB Cc1cc(-c2cccc(C[C@H]3CCNC3)n2)n[nH]1 205686046 NALBUYWRESMEFD-LLVKDONJSA-N 242.326 1.932 0 40 BDAB COc1ccc(NC(=S)NC2CC2)cn1 6333619 HMVIIGNPNVCWLP-UHFFFAOYSA-N 223.301 1.539 0 40 BDAB Nc1ccnn1-c1ccc(C(F)(F)F)cn1 37245387 ZAHJLTXIYQBJRK-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB in-vitro O=C(O)CN(Cc1ccsc1)C1CC1 37474576 ZCXSTWAFPRTGRQ-UHFFFAOYSA-N 211.286 1.797 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)C2CCC2)cc1 38716242 FKGOVUBNFOZZME-UHFFFAOYSA-N 246.310 1.714 0 40 BDAB Nc1nc(N)c(N=O)c(OCc2ccccc2)n1 6096446 MBQPVHNJEDDVCF-UHFFFAOYSA-N 245.242 1.618 0 40 BDAB in-vivo CCCCCNC(=O)N[C@H](C(=O)OC)C(C)C 2426755 HVHVDOIUPBWFDC-JTQLQIEISA-N 244.335 1.673 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCNC1 19409875 NCQGMKPOEJHWRJ-DGCLKSJQSA-N 244.338 1.964 0 40 BDAB CC(C)n1ncc([C@](C)(O)C(F)(F)F)c1N 20281932 SGQRRCWCUPKHQG-QMMMGPOBSA-N 237.225 1.816 0 40 BDAB in-vitro NNCc1cc2c(cc1Br)OCO2 20280932 GFBRHYMIPPWCNK-UHFFFAOYSA-N 245.076 1.141 0 40 BDAB CNCc1cc(-c2cccc(F)c2)[nH]n1 50478932 WFNDDKRJLKUGHU-UHFFFAOYSA-N 205.236 1.935 0 40 BDAB COc1ccc(-n2nnnc2SC)cc1 40456881 NEDBFTHSJMOZLR-UHFFFAOYSA-N 222.273 1.393 0 40 BDAB COCCOCC(=O)Nc1ccc(C)cc1F 40479839 RHJULERFDPJEPM-UHFFFAOYSA-N 241.262 1.736 0 40 BDAB NC(=O)c1csc([C@@H](O)Cc2ccccc2)n1 1611895 SEVRULJBVPZZLQ-JTQLQIEISA-N 248.307 1.518 0 40 BDAB CNCC(=O)Nc1cccc(Cl)c1C 1672755 PHLGMPXDHFXTIP-UHFFFAOYSA-N 212.680 1.806 0 40 BDAB Cc1ccc(OS(C)(=O)=O)c(C)c1 2057778 IEEWDXMYFCUFFF-UHFFFAOYSA-N 200.259 1.642 0 40 BDAB CC(=O)c1cccc(S(=O)(=O)O)c1 2165016 GBTKBSWIPSZREA-UHFFFAOYSA-N 200.215 1.136 0 40 BDAB CCCCNC(=O)c1c(N)cnn1CC 2537326 WXENBDBYFZMONG-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB Cc1[nH]c(-c2cccnc2)nc1C(=O)O 20445616 VRHSEUBQEPIPNJ-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB Cc1ccc2c(c1)sc1nnc(N)n12 2538983 ZKXNKMALIYTLJE-UHFFFAOYSA-N 204.258 1.835 0 40 BDAB COCCSCC(=O)N1CCC[C@@H](C)C1 40505902 KMCXMXAOUKMTQG-SNVBAGLBSA-N 231.361 1.625 0 40 BDAB CCC[C@@H](N)C(=O)N(C)Cc1cccs1 36873273 WREXHYZGVSSMMB-SNVBAGLBSA-N 226.345 1.834 0 40 BDAB CN(C)C(=S)SNCCc1c[nH]cn1 6564848 VZBOPLUHJIXEMP-UHFFFAOYSA-N 230.362 1.037 0 40 BDAB N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1 11754551 OPAAJZHHPZVQGC-LBPRGKRZSA-N 243.310 1.316 0 40 BDAB Cc1ccc(N)cc1N1CCCS1(=O)=O 11847686 CTOAWOGRUCCIFA-UHFFFAOYSA-N 226.301 1.117 0 40 BDAB in-vitro CCN1C(=O)[C@H](NC(C)=O)c2cc(C)cc(C)c21 100291705 RDDAHFUFOKDVJC-GFCCVEGCSA-N 246.310 1.847 0 40 BDAB COC(=O)c1cccnc1NC[C@@H]1CCOC1 50045991 QIFGSPZYAYGTCH-VIFPVBQESA-N 236.271 1.317 0 40 BDAB Cc1ccc(Nc2cn[nH]c(=O)n2)cc1 2697982 BYAZBCOBZVMFRK-UHFFFAOYSA-N 202.217 1.217 0 40 BDAB COc1ccc(NC(=O)[C@H](C)SC)cn1 32476845 FKKITOBZROWLLZ-ZETCQYMHSA-N 226.301 1.780 0 40 BDAB Nc1nc(NCCC(F)(F)F)c2cn[nH]c2n1 32533117 KVEAAFHHIRHYPI-UHFFFAOYSA-N 246.196 1.299 0 40 BDAB C/C=C/C=C/C(=O)Nc1nnc(C)s1 29873121 QAFLAGIPKMVBMX-VNKDHWASSA-N 209.274 1.917 0 40 BDAB CCCn1nccc1C(=O)NCc1ccco1 28305583 VJXNAMSJZZAWRH-UHFFFAOYSA-N 233.271 1.816 0 40 BDAB Nc1nc(Cl)cc(Nc2ccccn2)n1 59916452 ZTTSCSLHLREHNQ-UHFFFAOYSA-N 221.651 1.851 0 40 BDAB C[C@H]1CN(c2nc(N)cs2)C[C@H](C)O1 103693876 XCCCGKAFGOCUDZ-BQBZGAKWSA-N 213.306 1.339 0 40 BDAB CC[C@H]1CN([C@@H](C(N)=O)c2ccccc2)CCO1 32804072 ZRIAGSDXWOUEKL-QWHCGFSZSA-N 248.326 1.324 0 40 BDAB Cc1ccc(C(=O)NCCc2ccco2)cn1 32898763 GHZGDCQUDAEKNM-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB COc1ccc(-c2cc(CN)n[nH]2)cc1 20270445 TYSAFHOMPPQUSM-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB CSc1nc(O)c2nn(C)c(C)c2n1 57355749 ATQZOUQSBJWMTA-UHFFFAOYSA-N 210.262 1.099 0 40 BDAB CCOc1nc(-[n+]2ccccc2)c(C=O)s1 500621 SZHCXHNUOUOSOP-UHFFFAOYSA-N 235.288 1.631 0 40 BDAB CCN1C(=O)C2(CCOCC2)c2cc(N)ccc21 103462687 CBBPQYRZPPNEMS-UHFFFAOYSA-N 246.310 1.684 0 40 BDAB O=C(O)c1cc(-c2ccccc2)nc2ncnn12 12396889 XRVJVEWTZFNILL-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB C[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]1C 100245492 XIVXEDQMZOROKE-DTORHVGOSA-N 203.241 1.832 0 40 BDAB COC(=O)c1cnc(NC(=O)C=C(C)C)s1 22897871 WRDVAAHCCUSJJO-UHFFFAOYSA-N 240.284 1.834 0 40 BDAB Cc1ccccc1CC(=O)N1CCNC[C@@H]1C 54369872 HNYNJLZYNJRYQD-LBPRGKRZSA-N 232.327 1.358 0 40 BDAB CC(=O)c1cnc(-c2ncccn2)nc1C 54962477 DAJQKLUVCLMCPC-UHFFFAOYSA-N 214.228 1.445 0 40 BDAB Cc1cccc(C(=O)NCc2cccnc2)n1 24427357 KXVRYLFPIJBQHJ-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB COC(=O)c1sc(N)nc1-c1cccnc1 1396616 IWZXJEUQMYQIDE-UHFFFAOYSA-N 235.268 1.574 0 40 BDAB Cc1cc(Nc2ccccc2C(=O)O)nc(N)n1 34776424 BKXWVFXDTYNXHF-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB CCNC(=O)CNC(=O)c1ccc2[nH]ccc2c1 107540007 DLHVXICSQOFQPN-UHFFFAOYSA-N 245.282 1.034 0 40 BDAB O=C(O)c1ccc(NC(=O)C(F)(F)F)cc1O 20137014 QDTNWANKHGHJBM-UHFFFAOYSA-N 249.144 1.591 0 40 BDAB O=C(CCc1cccnc1)Nc1ncccc1O 48389962 HXIVJFIBIYRHOB-UHFFFAOYSA-N 243.266 1.754 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)c1ccccn1 48431763 RKMSUBDYABJIGF-NSHDSACASA-N 234.299 1.580 0 40 BDAB CC(C)NC(=O)Cc1ccc2c(c1)CCO2 12916921 IUXLVONUSUBHHE-UHFFFAOYSA-N 219.284 1.689 0 40 BDAB Cc1cc(NC(=O)c2cc(C(C)C)[nH]n2)n(C)n1 48939765 WCFUNMRTGNJRGU-UHFFFAOYSA-N 247.302 1.827 0 40 BDAB CNC(=O)[C@H]1CCCN1Cc1ccccc1 48963149 JIOSNSGURRVEHH-GFCCVEGCSA-N 218.300 1.397 0 40 BDAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)cc1 3887304 WUVZUPQRHXCIKE-WHXYTISESA-N 249.266 1.298 0 40 BDAB in-vitro Cn1c(-c2nccnc2N)nc2ccccc21 63215940 WTIZEXNJMIJHAG-UHFFFAOYSA-N 225.255 1.613 0 40 BDAB CCOC(=O)c1ccccc1OCCO 20329379 OSTPPPKMSVFESB-UHFFFAOYSA-N 210.229 1.234 0 40 BDAB CCc1cc(NC(=O)c2cccnc2)[nH]n1 49138827 WNSOLFGMXMPTDH-UHFFFAOYSA-N 216.244 1.619 0 40 BDAB CN(Cc1cccnc1)C(=O)c1cccnc1 49945195 XJJFWZOOSROUKT-UHFFFAOYSA-N 227.267 1.749 0 40 BDAB O=C(O)CCCNC(=O)[C@@H]1COc2ccccc21 70390062 MGHSAVWWPAQIAX-SNVBAGLBSA-N 249.266 1.144 0 40 BDAB CCN1C(=O)/C(=C/c2ccoc2)NC1=S 6401072 ACGHTHLFIRRRRI-YVMONPNESA-N 222.269 1.357 0 40 BDAB Cc1cc(C)nc(NNc2nc(C)cc(C)n2)n1 4933984 QLZOKOHFIDPNDP-UHFFFAOYSA-N 244.302 1.939 0 40 BDAB N[C@]1(C(=O)O)C[C@@H](COCc2ccccc2)C1 306940592 CCTNQVJGLNETLT-AULYBMBSSA-N 235.283 1.395 0 40 BDAB C[C@H]1Cc2cc(S(N)(=O)=O)cc(Cl)c2O1 68591596 IMERWYAAWSZQTK-YFKPBYRVSA-N 247.703 1.311 0 40 BDAB in-vitro CCCN(CCC)Cc1cc(N)nn1CC 408715920 GTMDSENDOPCUMG-UHFFFAOYSA-N 224.352 2.107 0 40 BDAB O=C(O)c1noc(-c2cccc(F)c2)n1 71047905 DVGNFJFKBUFVGF-UHFFFAOYSA-N 208.148 1.574 0 40 BDAB in-vitro NCC[C@H](O)c1ccc(Br)cc1 19674797 GSWDVKVULHKPED-VIFPVBQESA-N 230.105 1.831 0 40 BDAB CC(=O)N1CCCc2cc([S@@](=O)O)ccc21 71549422 RUVDQDIDAHXRBE-UHFFFAOYSA-N 239.296 1.566 0 40 BDAB CCNC(=O)[C@H](CC)Oc1ccc(OC)cc1 113942698 NINOKSACPHABSE-LBPRGKRZSA-N 237.299 1.989 0 40 BDAB FC(F)(F)c1ccc(-c2nnn[nH]2)cn1 95235084 CLYBKCKMOVJVJW-UHFFFAOYSA-N 215.138 1.281 0 40 BDAB COC(=O)CNC(C)(C)c1nc(C)c(C)s1 72866595 NLUOWKSNKWSXPW-UHFFFAOYSA-N 242.344 1.758 0 40 BDAB CC[C@@H]1COCCN1C(=O)Nc1cccnc1 95397666 MLLQPBMAKSXWLT-LLVKDONJSA-N 235.287 1.724 0 40 BDAB OCCC[C@@H]1CCCN1C[C@@H]1CCCOC1 95426329 CFOJKXPNQYOBAE-STQMWFEESA-N 227.348 1.650 0 40 BDAB CCCC(=O)OCc1ccnc(N(C)C)c1 95469289 WPAPCDAKBQJRKA-UHFFFAOYSA-N 222.288 1.991 0 40 BDAB COc1ccc2ncc3c(=O)n(C)[nH]c3c2c1 26507520 JYANRFCXGWKWTG-UHFFFAOYSA-N 229.239 1.423 0 40 BDAB Cc1cc2c(N3CCN(C)CC3)ncnc2s1 5001018 YELPCPVSXROHEC-UHFFFAOYSA-N 248.355 1.752 0 40 BDAB Cc1ncc(CO)c(CN2CCCCC2)c1O 409422241 DABYIJBDRRYAOZ-UHFFFAOYSA-N 236.315 1.574 0 40 BDAB Cc1ccc(NC(=O)c2cnn(C)c2)nc1 27644059 NCPSWGZZLVBERR-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB OCc1cn(Cc2cc(F)ccc2F)nn1 52222834 CPXCFPVHWMSVCC-UHFFFAOYSA-N 225.198 1.097 0 40 BDAB CC1CC(C(=O)N2CC[C@H]3CN(C)C[C@H]32)C1 644820197 VRAZZBRMSMIIMK-POSLAHMBSA-N 222.332 1.195 0 40 BDAB NC1CCC(N2CCN(CC3CC3)CC2)CC1 35874766 LBYALFWGJOLWMN-UHFFFAOYSA-N 237.391 1.284 0 40 BDAB O=C([C@@H]1C[C@H]1c1ccccc1)N1CCNCC1 38478355 WHBRACGDXAWFBY-QWHCGFSZSA-N 230.311 1.222 0 40 BDAB CC(C)CNC(=O)c1cnn(C)c1-n1cccc1 30860056 PFDQCHSOVPARDE-UHFFFAOYSA-N 246.314 1.597 0 40 BDAB COc1ccc([C@@H](N)c2ncccn2)cc1 37467272 OYULXVVIIMRZEM-LLVKDONJSA-N 215.256 1.533 0 40 BDAB COc1ccccc1[C@@H](N)c1ncccn1 37467260 ZRKPSWIOQDORCY-LLVKDONJSA-N 215.256 1.533 0 40 BDAB CCCc1c(O)cc(O)c(C(C)=O)c1O 39643814 GAMMIJNCCUGNGJ-UHFFFAOYSA-N 210.229 1.959 0 40 BDAB CNCC(=O)N1CCCC[C@@H]1c1nccc(C)n1 72383409 RGOAKWVHNHHOAO-LLVKDONJSA-N 248.330 1.058 0 40 BDAB Cc1oc(-c2cccc(N)c2)nc1C(=O)N(C)C 72208497 DQRRVPLCHKDJHU-UHFFFAOYSA-N 245.282 1.934 0 40 BDAB CCOC(=O)c1cc2cc(F)cnc2[nH]1 72482162 WWQDGBCPFZOGBI-UHFFFAOYSA-N 208.192 1.879 0 40 BDAB C[C@@H]1Cc2cccc3cc(C=O)c(=O)n1c23 36625061 FMLXKTBEEXMLLS-MRVPVSSYSA-N 213.236 1.931 0 40 BDAB CCc1nc2sc(C(=O)O)c(C)n2n1 82533511 ZDMZYIDDLBJYFM-UHFFFAOYSA-N 211.246 1.360 0 40 BDAB CNC(=O)c1sc(N2CCCCC2)nc1N 45918785 YIXORZZFDZYAQL-UHFFFAOYSA-N 240.332 1.075 0 40 BDAB COC(=O)c1cc2cc(C=O)ccc2[nH]1 89203494 INIAGWCHLXLBKU-UHFFFAOYSA-N 203.197 1.767 0 40 BDAB Cc1cccc2sc(N3CC(O)C3)nc12 85436304 SXQLCEWSPTTXBQ-UHFFFAOYSA-N 220.297 1.786 0 40 BDAB CC(=O)Nc1cccc(-n2cccn2)c1 32925833 PATDCDMTBXBBGP-UHFFFAOYSA-N 201.229 1.831 0 40 BDAB Cc1ccccc1[C@H]1C[C@H]1C(=O)N1CC[C@H](O)C1 85380002 AKEBNCWFZKYSTH-IACUBPJLSA-N 245.322 1.692 0 40 BDAB COc1ccc(C(=O)CC2OCCO2)cc1 85652178 JHGMJQJHLOMJGE-UHFFFAOYSA-N 222.240 1.641 0 40 BDAB C[C@@H](C[S@@](C)=O)N(C)c1ncccc1F 225602098 FFGCKISFFUNLAO-VXJOIVPMSA-N 230.308 1.424 0 40 BDAB CC[C@H](O)CN1CCOC2(CCOCC2)CC1 225644339 KIPLJLFQLBGSEH-LBPRGKRZSA-N 243.347 1.029 0 40 BDAB C[C@H]1CO[C@@H]2C[C@@H](C(F)(F)F)C[C@@H](N)[C@@H]12 225763368 UFRGULWDRREEHF-OFPUPOEVSA-N 223.238 1.937 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(O)c(Cl)c1 44196961 ZIFPJQPZAJKVRH-ZETCQYMHSA-N 215.636 1.520 0 40 BDAB Nc1nc(CCc2c[nH]c3ccccc23)n[nH]1 40162966 BGRLAAQUVMTGLX-UHFFFAOYSA-N 227.271 1.653 0 40 BDAB N[C@H](CC(=O)O)c1c[nH]c2cccc(F)c12 83035793 RTNFFLRJNDBXGO-MRVPVSSYSA-N 222.219 1.782 0 40 BDAB OC[C@H]1CCCCN1C[C@H](O)CC1CCCC1 225597869 ZLAWFWDQNQZKOG-ZIAGYGMSSA-N 241.375 1.774 0 40 BDAB NCCc1ncc(Br)cc1F 146644110 FRQYXUJUXGSCAP-UHFFFAOYSA-N 219.057 1.484 0 40 BDAB Cc1c(Cl)c(CN2CC[C@H](F)C2)nn1C 335176433 KSRSGJDBKMRSHM-QMMMGPOBSA-N 231.702 1.926 0 40 BDAB CCOC(=O)CC(=O)c1cc(C(F)F)nn1C 98086110 FLBNBRJNFPZMOZ-UHFFFAOYSA-N 246.213 1.494 0 40 BDAB O=C(CC1CCCC1)N1CCn2nccc2C1 238871444 MZWSSBLWIXCPAY-UHFFFAOYSA-N 233.315 1.806 0 40 BDAB NCCO[C@H]1CCN(c2cccc(F)c2)C1 96528328 NFULZWTZEYXLOB-LBPRGKRZSA-N 224.279 1.380 0 40 BDAB CCC[C@H](N)CN(C)Cc1cn(CC)nc1C 96523989 XKFPMNWWVDHTMC-ZDUSSCGKSA-N 238.379 1.771 0 40 BDAB Nc1cc(Br)ncc1C(=O)O 95642365 MSSSZKVDPUMGFN-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB C[C@H](C(=O)O)N(C)c1nccnc1Cl 96530003 CNEZPUZETUBWNT-RXMQYKEDSA-N 215.640 1.039 0 40 BDAB COc1ccnc(-c2ncc(C(=O)O)cn2)c1 95803096 XMYAVBKKTZSNTM-UHFFFAOYSA-N 231.211 1.245 0 40 BDAB CC(=O)N(C)CC(=O)O[C@H]1CCC[C@@H](C)C1 97213384 SUXZXLZFFNZEAZ-KOLCDFICSA-N 227.304 1.587 0 40 BDAB CC(C)Cn1cc(CNCc2ccn(C)n2)cn1 256051132 HVXCSSQSEYDBPO-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB CCn1ncc(CNc2cc(C)n(C)n2)c1F 256053905 UCWHHYNSKHOART-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3C[C@H]2CO3)cn1 368267317 ZTRAMEFQVGFDEC-WDEREUQCSA-N 218.256 1.003 0 40 BDAB CCOC(=O)c1cn(C)nc1COCC(C)C 575441402 NKWLBUDEHQGVBV-UHFFFAOYSA-N 240.303 1.769 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@@H](N)CCO2)C1 953073333 QQWONHODRBYMRK-VIFPVBQESA-N 242.319 1.114 0 40 BDAB N[C@@](C(=O)O)(c1ccccc1F)C(F)(F)F 69548783 RHJJESUFHXMQBS-MRVPVSSYSA-N 237.152 1.627 0 40 BDAB in-vitro CN1C(=O)C[C@@H](N)[C@@H]1c1ccc(Cl)c(F)c1 69797823 DWDALBJLKHZRND-KOLCDFICSA-N 242.681 1.710 0 40 BDAB in-vitro Cc1cc(CNCc2c(C)noc2C)no1 70125456 LOXZZBVYHMMMGW-UHFFFAOYSA-N 221.260 1.878 0 40 BDAB Cn1cc(C(=O)O)c2ncc(Cl)cc21 953057396 UEFWGUDMMVGXBD-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB C[C@@H]1CCCN(C(=O)COc2ncccn2)C1 70642260 CAJOSAKLFPRAOQ-SNVBAGLBSA-N 235.287 1.114 0 40 BDAB O=C(O)c1cc(O)cc(C(F)(F)F)n1 82378360 YJMZYPODMKLXBT-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB CCCCNC(=O)Cn1ccnc1CC 95394119 PPJVJYYITITNRS-UHFFFAOYSA-N 209.293 1.362 0 40 BDAB CC[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C 19421134 INRRYHSDXPKAAA-IUCAKERBSA-N 244.335 1.814 0 40 BDAB COc1ccc(C(=O)N2CCC2)cc1F 12914219 PDXBRPNRVGLBJI-UHFFFAOYSA-N 209.220 1.680 0 40 BDAB CS[C@@H]1N=NC(C(C)(C)C)=C(N)N1 16322734 QYYFCOCBNXIWKE-ZETCQYMHSA-N 200.311 1.862 0 40 BDAB C/C=C\CC1(CCCC)C(=O)NC(=O)NC1=O 16926625 DARREYPXFUYMQI-HYXAFXHYSA-N 238.287 1.495 0 40 BDAB O=c1[nH]cnc2c1CN(c1ccccc1)C2 17428909 SWAKESPRLBPGMG-UHFFFAOYSA-N 213.240 1.290 0 40 BDAB COC(=O)c1c(Br)csc1N 167340903 URQGFCZFMUBHBN-UHFFFAOYSA-N 236.090 1.879 0 40 BDAB in-vitro COCC(=O)N1CCC[C@@H]1c1[nH]ncc1C 205698166 ZDTHLIWQUUPYIJ-SECBINFHSA-N 223.276 1.028 0 40 BDAB O=C(O)c1cccc(OCc2ncon2)c1 20253500 NRLNXDMGBZIWJM-UHFFFAOYSA-N 220.184 1.347 0 40 BDAB COC(=O)/C=C/[C@@H]1CC[C@@H](OC)[C@@H](OC)C1 38337997 MILJVUMRNMHRQT-RJLVARMDSA-N 228.288 1.546 0 40 BDAB Cc1nc(C(=O)N2CC[C@H](CF)C2)ccc1F 2086923626 PGPBDWFJWWTXCJ-SECBINFHSA-N 240.253 1.961 0 40 BDAB CN1CCC2(C1)CN(C(=O)C1(F)CCC1)C2 1565547396 QUMNTBAWWJGOKJ-UHFFFAOYSA-N 226.295 1.043 0 40 BDAB O=C(CC1CCCC1)N1CC(Cn2ccnn2)C1 585386021 OTKNGZBAVONHSB-UHFFFAOYSA-N 248.330 1.317 0 40 BDAB c1ccc(CN2CCOC[C@H]3CNCC[C@@H]32)cc1 952986098 HSZFXCXOHYWGQJ-CABCVRRESA-N 246.354 1.497 0 40 BDAB CCC(=O)N(CC(=O)O)c1ccccc1 20230787 OACAMAAPZSEVIZ-UHFFFAOYSA-N 207.229 1.514 0 40 BDAB CCCSc1nnc(C2CC2)n1CC(N)=O 40087579 XYRBUGSOGYHJRQ-UHFFFAOYSA-N 240.332 1.143 0 40 BDAB Nc1ccc(F)c(-n2nnnc2C2CC2)c1 50309011 WFWSJPKQDOQXFT-UHFFFAOYSA-N 219.223 1.261 0 40 BDAB in-vitro S=C(Nc1ccc2c(c1)OCO2)NC1CC1 1425978 ORYIPGLBORRTIW-UHFFFAOYSA-N 236.296 1.864 0 40 BDAB CC[C@@](C(=N)N)(c1ccccc1)N(C)C 1681337 DWHSFAHUKWWLSI-LBPRGKRZSA-N 205.305 1.789 0 40 BDAB NC(=O)CC(O)(c1ccccc1)c1ccccc1 1724094 IOSAWBDBYBHAQZ-UHFFFAOYSA-N 241.290 1.798 0 40 BDAB Cc1nc2sc(N)n[n+]2c(C)c1Cl 3078647 KPOJUUZZPJPOMO-UHFFFAOYSA-N 215.689 1.129 0 40 BDAB COC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 204342 KIXNKNWVJCQBBX-UHFFFAOYSA-N 243.288 1.332 0 40 BDAB Cc1nn(CC(=O)O)c(C(F)F)c1Cl 6254012 AKLUNWAHDCOTDE-UHFFFAOYSA-N 224.594 1.867 0 40 BDAB C[C@@H]1CC[C@H](NC(=O)N(C)CCO)C[C@H]1C 108471238 YVYVYTGLJWFZKN-MXWKQRLJSA-N 228.336 1.445 0 40 BDAB COC(=O)/C=C1/Nc2cc(C)ccc2OC1=O 101595231 BQNDINDPXYNXTK-RMKNXTFCSA-N 233.223 1.383 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)CCC(=O)O 340545 ZTFWHVOFAVHCDK-RKDXNWHRSA-N 213.277 1.641 0 40 BDAB CCc1ccc(N2C(=O)COCC2=O)cc1 59474426 UIVGDOGVPIHECL-UHFFFAOYSA-N 219.240 1.139 0 40 BDAB CC(=O)NC(=O)N[C@H](C)Cc1ccccc1 544823 USQGOFZXYLOQKI-SECBINFHSA-N 220.272 1.463 0 40 BDAB Cc1ccc(C(=O)NC[C@@H](C)N2CCCC2)cn1 42508995 JUEBQXQSQLNUPP-GFCCVEGCSA-N 247.342 1.604 0 40 BDAB O=C(NCCO)Nc1ccc(F)c(Cl)c1 42875216 IDUQGJVZIQUHNW-UHFFFAOYSA-N 232.642 1.593 0 40 BDAB COC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 34473303 FGGZZBDJYMUXDT-DTWKUNHWSA-N 231.292 1.003 0 40 BDAB CC(=O)C(C)(CCC(=O)O)CCC(=O)O 1586422 LYBQMKJABQTTFJ-UHFFFAOYSA-N 216.233 1.311 0 40 BDAB O=C(/C=C/c1ccco1)OCC(=O)N1CCCC1 3252857 DLYAATPSKJDNIW-AATRIKPKSA-N 249.266 1.458 0 40 BDAB NC(=S)Nc1ccc(Br)cn1 57352093 BWEBPIDYSNIWEB-UHFFFAOYSA-N 232.106 1.500 0 40 BDAB COC(=O)[C@@H](N)c1c[nH]c2ccccc12 22061415 BFIGWERHCJBNBJ-JTQLQIEISA-N 204.229 1.341 0 40 BDAB in-vitro CC1(C)CN(C2(CN)CCCCC2)CCO1 36232290 KVLPXLXCRNCEKC-UHFFFAOYSA-N 226.364 1.759 0 40 BDAB in-vitro Cc1noc(C)c1CN(C)CCC(=O)O 37932877 HCPGLYLXDHKAFG-UHFFFAOYSA-N 212.249 1.198 0 40 BDAB in-vitro Cc1cc(S[C@@H]2C[C@H](C)OC2=O)nc(C)n1 48343917 BNWIZHKNCZVYKK-IONNQARKSA-N 238.312 1.890 0 40 BDAB Cc1ccc(CCNS(C)(=O)=O)c(C)c1 49176769 GJOAKPJPQSAMKJ-UHFFFAOYSA-N 227.329 1.395 0 40 BDAB NN(CCO)C(=S)Nc1ccc(Cl)cc1 13683450 MJRCUSXCWYSQOX-UHFFFAOYSA-N 245.735 1.205 0 40 BDAB Nc1ncc(CNC2CCCCCC2)cn1 62717385 REVUDFCXGWJQAN-UHFFFAOYSA-N 220.320 1.871 0 40 BDAB CC(=O)c1sc(CN2CCOCC2)nc1C 49830216 PNYUKWMRYHWLJF-UHFFFAOYSA-N 240.328 1.486 0 40 BDAB CN1CCN(C(N)=O)[C@H](c2ccccc2)C1 19266228 UNTZSKLWGMBYIP-NSHDSACASA-N 219.288 1.054 0 40 BDAB in-vitro CC[C@@H](C)C(=O)N1CCC[C@H](C(=O)O)C1 19258941 BGYPWZQLAHUGGX-BDAKNGLRSA-N 213.277 1.356 0 40 BDAB in-vitro CCCCCNC(=O)N[C@@H](C)C(=O)NCC 65542719 AQHGUYODGDXFDS-VIFPVBQESA-N 229.324 1.000 0 40 BDAB C[C@H](NC(=O)NCc1cc[nH]n1)c1ccncc1 65563824 KRSULMXJMAFZEE-VIFPVBQESA-N 245.286 1.365 0 40 BDAB CCn1cc(NCc2cnn(C)c2C)c(C)n1 20350938 FSFDAIMIRMSEHC-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CCNC(=O)CCSC(=S)N1CCCC1 4740848 KMFSUNMQXUNEKX-UHFFFAOYSA-N 246.401 1.627 0 40 BDAB CC[C@H](C)n1c(Cc2ccc(O)cc2)n[nH]c1=O 67643705 UBBIKLLOZICQBN-VIFPVBQESA-N 247.298 1.839 0 40 BDAB CC(C)CCC(=O)N1C[C@@H](C(N)=O)CC[C@@H]1C 68098259 HQYGUBMNBGWOJA-QWRGUYRKSA-N 240.347 1.535 0 40 BDAB CNC(=O)NC(=O)[C@H](C)Nc1ccc(C)cc1C 9220638 VNOMKSFEGOCMLZ-JTQLQIEISA-N 249.314 1.559 0 40 BDAB O=Cc1cn(-c2ccc(F)cc2Cl)nn1 83255344 JVDHJIKMBSAUFG-UHFFFAOYSA-N 225.610 1.872 0 40 BDAB in-vitro CCc1nsc(N(C)[C@@H](C)C(=O)O)n1 83650772 MIGRVPFJEBVDME-YFKPBYRVSA-N 215.278 1.010 0 40 BDAB CCc1cc2c(=O)n(C)c(C)nc2s1 20158491 CWRUWKMNMJCTNN-UHFFFAOYSA-N 208.286 1.866 0 40 BDAB CC(C)NC(=O)NCCN(C)C1CCCC1 71856581 CYTYIOWUALLTMD-UHFFFAOYSA-N 227.352 1.568 0 40 BDAB Cc1nnc2n1CCN(CCc1ccccn1)C2 72267500 GZARONFPEUCRTJ-UHFFFAOYSA-N 243.314 1.040 0 40 BDAB C[C@H]1C[C@@H](Sc2cnccn2)C(=O)O1 76092879 ODFMVYRXBFKXCA-NKWVEPMBSA-N 210.258 1.273 0 40 BDAB CS[C@@H](C)C(=O)N[C@@H]1CCc2nccn2C1 97197944 JJISUMRDXMEKJW-DTWKUNHWSA-N 239.344 1.066 0 40 BDAB Cc1n[nH]c(C)c1CNC[C@H](C)Cn1cccn1 97159629 LUIGXQWITFUVCK-JTQLQIEISA-N 247.346 1.649 0 40 BDAB CC1(C)CC[C@@H](NCC(=O)NC2CC2)C1 87770146 YHXJTODEJYFXII-SNVBAGLBSA-N 210.321 1.433 0 40 BDAB O=C(CC1CCOCC1)Nc1cnccn1 95944519 GPUVWMAYENFVJP-UHFFFAOYSA-N 221.260 1.232 0 40 BDAB COc1ccc(-c2cncc(N)n2)c(OC)c1 88676953 YMZBITRXGYJJKF-UHFFFAOYSA-N 231.255 1.743 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CF)CCO 34766469 BSUYMAYNARYLKC-SSDOTTSWSA-N 207.245 1.232 0 40 BDAB C[C@H](CO)C1CN(C(=O)OC(C)(C)C)C1 214567788 RZJLOORWOHOYJH-MRVPVSSYSA-N 215.293 1.482 0 40 BDAB CCCCOc1ccccc1[C@H](O)CN 32012259 LJQQFWIASZPWNT-LLVKDONJSA-N 209.289 1.858 0 40 BDAB O=C1C[C@H](C(=O)O)c2ccc(F)c(F)c2N1 218689428 VSKVFQCMYSDIJV-YFKPBYRVSA-N 227.166 1.475 0 40 BDAB Cn1nccc1/C=C/C(=O)Nc1ccncc1 32726860 RFQOUWOHVYNMPL-NSCUHMNNSA-N 228.255 1.467 0 40 BDAB O=C(O)c1cc(-c2ccnc(C(=O)O)c2)ccn1 38880695 XHVUFVVPMVIQEY-UHFFFAOYSA-N 244.206 1.540 0 40 BDAB COc1cccc2c1N(C)C[C@@H](CN)C2 75068740 JSJXLVPKXPGNHH-SECBINFHSA-N 206.289 1.262 0 40 BDAB CN(Cc1ccccc1)[C@H]1CCCN(CCN)C1 79414502 VPGCATPJUSKIPV-HNNXBMFYSA-N 247.386 1.542 0 40 BDAB CCCOc1ccc([C@@H](O)CCN)cc1 71511765 QNSHAKCBVNRPQH-LBPRGKRZSA-N 209.289 1.858 0 40 BDAB Cc1c(NC(N)=S)cccc1C(=O)O 225154956 ZYUMBMJKJCPKTP-UHFFFAOYSA-N 210.258 1.349 0 40 BDAB CO[C@H](Cc1ccc(C)c(C)c1)C(=O)O 225035223 SJAJRGMZMIJASF-LLVKDONJSA-N 208.257 1.946 0 40 BDAB COc1ccccc1-c1cnc(N)n1C 199791874 IKVFPJGHBTWJAR-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB COc1ncnc(NC2CCCCC2)c1N 82488207 UHIUYQHHQKNCRQ-UHFFFAOYSA-N 222.292 1.812 0 40 BDAB CNC(=O)c1cccc(Nc2cnn(C)c2)c1 89391970 XXMGAHHPGBHYRW-UHFFFAOYSA-N 230.271 1.523 0 40 BDAB CC1(C)[C@H]2OCC[C@H]2[C@H]1N[C@@H]1C=C[C@H](CO)C1 195558581 HZEKLJINIFYEKT-OFTGVCEQSA-N 237.343 1.327 0 40 BDAB Cn1ccnc1SC(F)(F)C(=O)O 88099318 VBBLRDPMQKDWLJ-UHFFFAOYSA-N 208.189 1.190 0 40 BDAB NS(=O)(=O)c1ccc(C(F)(F)F)c(F)c1 228462609 IRRTWVXYWDOVSS-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1cccc(Cl)c1 96526043 NXIYHXGQDZAUOL-ZJUUUORDSA-N 224.691 1.571 0 40 BDAB COc1cccc(-c2nc3c([nH]2)CCNC3)c1F 95358701 VVYKOJMFGCTTLU-UHFFFAOYSA-N 247.273 1.870 0 40 BDAB CS(=O)(=O)C[C@@H](O)c1c(F)cccc1F 70190907 UQXXFEKBZDMBAK-MRVPVSSYSA-N 236.239 1.043 0 40 BDAB CCCCc1nc(C(N)=O)c(Cl)[nH]1 96190616 LPRYXBCSVKXOGF-UHFFFAOYSA-N 201.657 1.505 0 40 BDAB O=c1onc(-c2ncccn2)n1[C@@H]1C=CCCC1 96404892 VUQPYKPGPWUAPG-SECBINFHSA-N 244.254 1.575 0 40 BDAB CO[C@@H]1CN(C(C)C)Cc2cccn2C1 248031530 XQZXSUKWUNYVTD-LBPRGKRZSA-N 208.305 1.727 0 40 BDAB CNCc1ccc(C2CCNCC2)cc1 259486823 MWJYMSYCJXNIJO-UHFFFAOYSA-N 204.317 1.873 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C(=O)O)[C@H]21 253189518 YYPAAJPKVQFPKB-CSMHCCOUSA-N 227.260 1.326 0 40 BDAB CC(C)Cc1ocnc1CN1CCC(N)CC1 725325718 ZPBKJCDWAZNCEL-UHFFFAOYSA-N 237.347 1.796 0 40 BDAB C[C@@H]1CCCN(Cc2nn(C)cc2C(=O)O)C1 575441337 CZTQMRAIAGSHCD-SECBINFHSA-N 237.303 1.350 0 40 BDAB CC/C=C(\C)C(=O)N1CCC[C@@H]([C@H](C)N)C1 585118363 HYDQSJYUQCVBSG-RBWIOGKGSA-N 224.348 1.929 0 40 BDAB N[C@@H](CO)Cc1ccc(Cl)c(Cl)c1 44463713 SDQHHIMPZYXBMS-SSDOTTSWSA-N 220.099 1.856 0 40 BDAB in-vitro NCc1cn(-c2cccc(F)c2F)nn1 50224199 CGNKOUPGJHRCMJ-UHFFFAOYSA-N 210.187 1.004 0 40 BDAB Cc1cc(C(=O)N(C)[C@H](C)C2CC2)on1 58392284 XSMWNRCYHAUSBC-MRVPVSSYSA-N 208.261 1.854 0 40 BDAB COCC(C)(C)NCc1ccc(OC)c(O)c1 66996044 UGFPUBLYEAZUCH-UHFFFAOYSA-N 239.315 1.915 0 40 BDAB CC(C)NC(=O)N[C@H]1CCN(c2ccccc2)C1 72270013 YKECNSGWXVHNKQ-LBPRGKRZSA-N 247.342 1.973 0 40 BDAB O=C1N[C@H](c2cccs2)Nc2ncccc21 95393307 IRVBNURRQMPKNJ-SNVBAGLBSA-N 231.280 1.997 0 40 BDAB CCCN(CCC)C(=O)c1cn(C)nc1N 1548919111 DJKUFSOKBMNBGL-UHFFFAOYSA-N 224.308 1.265 0 40 BDAB C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)O 114419062 PPRDDFIRQKQEQN-LURJTMIESA-N 228.631 1.970 0 40 BDAB CCOCCCNC(=O)c1ccc(N)cc1 22174078 BNHLVPGWOHPPQI-UHFFFAOYSA-N 222.288 1.425 0 40 BDAB CCCc1nc2[nH]c(C(C)(C)C)cc(=O)n2n1 14164055 YQOXMGHPYLGZFL-UHFFFAOYSA-N 234.303 1.668 0 40 BDAB CCOC(=O)[C@H]1C(=O)O[C@H]2CCCC[C@H]21 5082821 MXKOJJODGLGIMV-VGMNWLOBSA-N 212.245 1.281 0 40 BDAB CCOC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@H]21 5082823 MXKOJJODGLGIMV-HRDYMLBCSA-N 212.245 1.281 0 40 BDAB CCc1cc(CSCCC(=O)O)on1 12398791 LAJPUKXRSAWWLS-UHFFFAOYSA-N 215.274 1.945 0 40 BDAB CCOC(=O)C1=NO[C@@H](c2ccccn2)C1 12399092 FONLROIWNFLGIR-SNVBAGLBSA-N 220.228 1.462 0 40 BDAB COCC(=O)OC[C@H]1CCCN2CCCC[C@@H]12 13425060 HFNRVGNQFRTRRF-NEPJUHHUSA-N 241.331 1.441 0 40 BDAB O=C1[C@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4C[C@@]3(Br)[C@@H]12 169795867 ONLMMKWZAHZSBP-ZVMDRVOESA-N 239.112 1.851 0 40 BDAB Cc1ccc(N2C(=O)NC(=O)[C@H]2C)cc1 3259332 YJBYUBOFZKFXIH-MRVPVSSYSA-N 204.229 1.440 0 40 BDAB in-vitro COC(=O)c1ccc([C@@H]2NCCS2)cc1 14007571 UAWWTAKFPLAVCK-SNVBAGLBSA-N 223.297 1.808 0 40 BDAB in-vitro Cc1cnc(C(=O)N[C@H]2CCC[C@@H]2F)cn1 585386139 TUTXEPORCCWQGR-IUCAKERBSA-N 223.251 1.405 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNCCC12CC2 76675055 OAGABTGJMPLFIG-VIFPVBQESA-N 226.320 1.653 0 40 BDAB CCOC(=O)/C=C1/NC=Nc2ccccc21 205552289 IFEOVGYHLIYIHD-YRNVUSSQSA-N 216.240 1.854 0 40 BDAB CC(C)[C@H](NC(=O)C1CCCC1)C(=O)O 20285175 KOTSMFCVHBPFCV-VIFPVBQESA-N 213.277 1.402 0 40 BDAB O=C(COCc1ccccc1)N1CCCC1 40460897 FMKOVGVQMDFAHZ-UHFFFAOYSA-N 219.284 1.826 0 40 BDAB CC[C@H]1C(=O)c2ccccc2S1(=O)=O 339696 QGORIRPNIXUMQP-QMMMGPOBSA-N 210.254 1.435 0 40 BDAB CCOC(=O)C1=C(O)CN(c2ccccc2)C1=O 100860786 MCSSLTBMHHNUQU-UHFFFAOYSA-N 247.250 1.408 0 40 BDAB CC1(C)O[C@H]2C[C@H]3C(=O)OC[C@H]3C[C@H]2O1 1627644 VVNCWBKXDNMJJQ-BGZDPUMWSA-N 212.245 1.090 0 40 BDAB O=C(O)c1nc2ccccc2nc1C(=O)O 208097 CQZDWYYGOZOTHY-UHFFFAOYSA-N 218.168 1.026 0 40 BDAB COC(=O)C1(C)COP(=O)(N2C[C@@H]2C)OC1 4995811 DREMYNJFVPRNAF-UHPYOUSQSA-N 249.203 1.025 0 40 BDAB Cn1nccc1CNCCc1ccccn1 36901109 AFUYYAYDWWVDQP-UHFFFAOYSA-N 216.288 1.147 0 40 BDAB Cc1cc(=O)[nH]c([C@H](C)Sc2ncc[nH]2)n1 89599321 PQECTQYMUJIKJS-ZETCQYMHSA-N 236.300 1.655 0 40 BDAB CNC(=O)CN1C(=O)C(C)(C)c2ccccc21 57355635 NAKXGWBYOACGOT-UHFFFAOYSA-N 232.283 1.057 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCCCC1 100001651 IXKXWOPQJSDTFX-YFKTTZPYSA-N 249.310 1.522 0 40 BDAB Cc1n[nH]c(=O)nc1N[C@H]1CCCC[C@H]1C 11990991 RLLGMGSYYCSQDW-APPZFPTMSA-N 222.292 1.464 0 40 BDAB CCCCc1c(O)nc2n(c1=O)CCCS2 9183560 HDYCOJSISWJZIT-UHFFFAOYSA-N 240.328 1.787 0 40 BDAB COCC(=O)N[C@@H](C)COc1ccccc1C 55693312 MWYAJZKGAQPWBL-NSHDSACASA-N 237.299 1.525 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2CSC[C@H](C1)C2=O 100439189 BIABQGBXOGNDRV-POBXSPIYSA-N 200.259 1.029 0 40 BDAB CC[C@H](C)C(=O)NCc1nnc2ccccn12 22413979 HZTVNSZQTMMDDK-VIFPVBQESA-N 232.287 1.392 0 40 BDAB O=C1NC(=O)/C(=C/c2ccccc2O)S1 12403075 IZVVCHFDGJEVTB-YVMONPNESA-N 221.237 1.716 0 40 BDAB Cc1cc(NC(=O)CCc2ccco2)[nH]n1 47555233 JXGGNIGGMAHMQV-UHFFFAOYSA-N 219.244 1.882 0 40 BDAB CNC1CCN(C(=O)c2ccccc2)CC1 37653801 FJOZONKRMICPLS-UHFFFAOYSA-N 218.300 1.511 0 40 BDAB in-vitro OCN1CCCn2c1nc1ccccc12 20534063 VFXPITTVMSSXFC-UHFFFAOYSA-N 203.245 1.196 0 40 BDAB O=C(NCc1ccco1)[C@H]1N[C@H]2CC[C@H]1C2 107260901 BGQKRVWGJITHFC-QXEWZRGKSA-N 220.272 1.036 0 40 BDAB COc1ccc(NC(=O)c2ccccc2)c[n+]1[O-] 1383365 ODMBDSPMBFFFFD-UHFFFAOYSA-N 244.250 1.581 0 40 BDAB Cc1nn2c(=O)cc[nH]c2c1-c1ccccc1 20636188 AQPNGTDFUWWSOP-UHFFFAOYSA-N 225.251 1.998 0 40 BDAB COC(=O)N1CCN(c2ccc(F)cc2)CC1 1466524 KWVIJGFYBHCKOB-UHFFFAOYSA-N 238.262 1.714 0 40 BDAB C[C@@H](C(=O)NC1CCCCCC1)n1cncn1 27578874 FVMVVNIYXVAGDT-JTQLQIEISA-N 236.319 1.678 0 40 BDAB CC(C)S(=O)(=O)c1cccc(C(=O)O)c1 36156090 XFZWBJNMCIHLLI-UHFFFAOYSA-N 228.269 1.567 0 40 BDAB in-vitro CC1(C)COCCN1C(=O)c1ccccc1 36101949 USUWLVDQSSAKCL-UHFFFAOYSA-N 219.284 1.938 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)c1cc(C)no1 48262964 FPHGCXXXDVAKTM-JTQLQIEISA-N 238.287 1.482 0 40 BDAB CCCC(=O)NC[C@@H]1COc2ccccc2O1 12864908 SENRWNZMEUUNGF-SNVBAGLBSA-N 235.283 1.743 0 40 BDAB C1CNC[C@@H](c2nnc(C3CC3)s2)C1 26424281 PNMJDBQJEZWKFM-QMMMGPOBSA-N 209.318 1.883 0 40 BDAB CN(CCOc1ccc(F)cc1)CCC(N)=O 16421554 GZSIQBWOQCODDC-UHFFFAOYSA-N 240.278 1.012 0 40 BDAB Cn1ccnc1SCC(=O)c1ccc[nH]1 16926519 FCXYTSNIOJZPCM-UHFFFAOYSA-N 221.285 1.723 0 40 BDAB O=C([C@@H]1CCOC1)N1CCO[C@@H]2CCCC[C@H]21 69355759 ACSSLCFQZIEIEY-IJLUTSLNSA-N 239.315 1.193 0 40 BDAB Cc1ccc(/C=C2\SC(=O)NC2=O)o1 5417588 GZPRRPGHPPEHIO-DAXSKMNVSA-N 209.226 1.912 0 40 BDAB CC(=O)c1cc(S(N)(=O)=O)c(C)cc1C 82634624 BQVZVFNMAZELDM-UHFFFAOYSA-N 227.285 1.153 0 40 BDAB in-vitro CS(=O)(=O)c1ccc(C2(N)CC2)cc1 82373356 VMIRVFOWEKTRJF-UHFFFAOYSA-N 211.286 1.038 0 40 BDAB in-vitro Cc1cccc(NC(=S)NCCO)c1 6614303 NOMGLIFDUHXWLB-UHFFFAOYSA-N 210.302 1.274 0 40 BDAB c1ccc(CCCO[C@@H]2CCNC2)cc1 14632016 CBOQLKCMPYOHGQ-CYBMUJFWSA-N 205.301 1.998 0 40 BDAB in-vitro NC[C@H](CO)Cc1ccc(OC(F)(F)F)cc1 19266190 MKTUOSLPEQAJKR-SECBINFHSA-N 249.232 1.695 0 40 BDAB in-vitro O=C(O)CCNC(=O)c1ccc(Cl)cc1F 19398237 JELFSPLYETZAKL-UHFFFAOYSA-N 245.637 1.684 0 40 BDAB CC1(C)[C@@H](C(=O)Nc2ccc(O)cc2)[C@H]1C(=O)O 71288835 JWXIYPMKGVLRTJ-ZJUUUORDSA-N 249.266 1.688 0 40 BDAB COc1ccc(Cl)cc1[S@@](=O)O 71510200 RDYMLBNCDIIZMA-UHFFFAOYSA-N 206.650 1.929 0 40 BDAB CN(C[C@@H](O)c1ccccc1)C(C)(C)CO 71914565 YHWCAIQIEHUPEA-GFCCVEGCSA-N 223.316 1.423 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCNC1(C)C 84237379 RULNNSQJZAXQCZ-QMMMGPOBSA-N 214.309 1.652 0 40 BDAB Cc1nc([C@H]2CCCN2C(=O)c2cnc[nH]2)no1 76043208 NEFIFDWXMRAJSJ-SECBINFHSA-N 247.258 1.078 0 40 BDAB CCCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708077 NYPNOAASERMGKV-LLVKDONJSA-N 248.326 1.433 0 40 BDAB COC(=O)c1ccc(-n2cnc(C)c2)cc1 66347166 PJROXVOPRSDRGX-UHFFFAOYSA-N 216.240 1.967 0 40 BDAB Cc1c(CN)nnn1Cc1cccc(F)c1 62317602 NHEWBJDTKYLITC-UHFFFAOYSA-N 220.251 1.233 0 40 BDAB COc1ccccc1CN[C@@H](C)C(=O)O 35388456 ADQKZNUUYYDVEN-QMMMGPOBSA-N 209.245 1.258 0 40 BDAB CSc1nnc2n(C)c3ccccc3n12 33373663 ABGQEXKVBQQMKE-UHFFFAOYSA-N 218.285 1.943 0 40 BDAB CC(C)SC1=NC(=O)[C@H](CC(=O)O)S1 34927046 LHXKFCDPAQNFAP-YFKPBYRVSA-N 233.314 1.601 0 40 BDAB COc1cc(OC)c([C@H]2C[C@@H]2N)c(OC)c1 37381187 PSZZKLQZWAAUIU-IUCAKERBSA-N 223.272 1.527 0 40 BDAB CC(=O)N[C@]1(C)CCN(Cc2ccccc2)C1 34155307 UQNMXJKZMQAZPZ-CQSZACIVSA-N 232.327 1.787 0 40 BDAB CCOCCCN[C@H]1CCCC[C@H]1N 218856035 MCYAFTKGZSEWLU-MNOVXSKESA-N 200.326 1.273 0 40 BDAB CSCCNC(=O)/C=C/c1cccc(O)c1 122726873 PLVIFPKNGZAFJZ-AATRIKPKSA-N 237.324 1.885 0 40 BDAB O=C(O)c1cc(O)c(F)c(Br)c1 216947067 OYHGVXITAZUQIE-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB COCCC(=O)N1CC[C@@H](c2ccnc(C)n2)C1 72383341 LVAPMUODPBPGQQ-LLVKDONJSA-N 249.314 1.137 0 40 BDAB CCc1ccc([C@@H]2[C@H](N)C(=O)N2C)cc1 72228290 ROAVTEYLLCLWHX-WDEREUQCSA-N 204.273 1.089 0 40 BDAB OCc1cc([C@H]2CCCN(CC3CC3)C2)n[nH]1 72350801 REGZDTOKEOAOJK-NSHDSACASA-N 235.331 1.491 0 40 BDAB Cc1nc(N(C)C)ccc1[C@@H]1CCCN1 72218722 CNDMPEUFKDLJCO-NSHDSACASA-N 205.305 1.881 0 40 BDAB NCc1coc(-c2ccc3c(c2)OCO3)n1 82536397 QJARZYMWPNQKON-UHFFFAOYSA-N 218.212 1.529 0 40 BDAB Cn1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)n1 84321612 GKGMTUGCLKUSGV-WDEREUQCSA-N 242.282 1.557 0 40 BDAB CC(C)(C)OC(=O)NCC(=O)NC1CCCC1 49375817 RNQSVKVZRNKLLO-UHFFFAOYSA-N 242.319 1.570 0 40 BDAB CC(C)N1CCC(=O)Nc2cnccc21 86158922 UUEZYKSUZJLVDU-UHFFFAOYSA-N 205.261 1.639 0 40 BDAB CO[C@@H](C)CNC(=O)N[C@@H](C)C1CCC1 225512572 POFWCIXQGAWOTM-IUCAKERBSA-N 214.309 1.509 0 40 BDAB Cc1ccc(C(=O)N2CCC3(CC2)COC3)cn1 96051220 QXPSKPORHXVRSR-UHFFFAOYSA-N 246.310 1.643 0 40 BDAB CCOC(=O)C(=CC1CC1)C(=O)OCC 142401135 APXMTKNMFLZJAG-UHFFFAOYSA-N 212.245 1.449 0 40 BDAB CC(C)CN1CCNCc2cccnc21 96260842 JWMYWDOIGLYGFN-UHFFFAOYSA-N 205.305 1.647 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1CO)C1=CCCCO1 95443388 WSFRZZUVUBEEBT-WDEREUQCSA-N 239.315 1.348 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2CNCC[C@H]21 95626831 GSSIZLVUEGJKBB-CHWSQXEVSA-N 246.310 1.617 0 40 BDAB CC1(C)CC[C@@H](C(=O)N2CCC[C@@H]2C(=N)O)O1 334143607 DWALHXUSXBFZSY-BDAKNGLRSA-N 240.303 1.470 0 40 BDAB O=C(O)c1nn2c(c1Br)OCCC2 96510777 VLEXJLCUWZITPH-UHFFFAOYSA-N 247.048 1.126 0 40 BDAB COCCNC(=O)NC1CCC(F)(F)CC1 341269200 NFXHCTPRARALFH-UHFFFAOYSA-N 236.262 1.510 0 40 BDAB OCCc1cc([C@@H]2CCN(C3CCCC3)C2)n[nH]1 257201834 AJFBDKGDWAGGMS-LLVKDONJSA-N 249.358 1.676 0 40 BDAB O=C(NC1CC1)C(F)(F)C(F)(F)Cl 2765366 FJVUFDDVWNFCLZ-UHFFFAOYSA-N 219.565 1.732 0 40 BDAB C[C@@H](/C=C/C(=O)O)COC[C@H](C)/C=C/C(=O)O 87491339 FDUBMLURRHGVRD-YVRBYKCLSA-N 242.271 1.557 0 40 BDAB COC(=O)C12CC3C[C@@H](C1)C(O)(OC)[C@@H](C3)C2 390823309 YRQKBDYSRQPLPA-PQERYNEZSA-N 240.299 1.321 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)[C@@H]1C[C@@H]1C)C2 575403885 PJQKCQCDGZBKOY-LPEHRKFASA-N 241.356 1.375 0 40 BDAB O=C(c1cocn1)N1CCC[C@H](N2CCCC2)C1 105320309 AWDBLSSZXQASPH-NSHDSACASA-N 249.314 1.375 0 40 BDAB CCC(CC)(CCO)CNC(=O)[C@@H]1C[C@@H]1C 89943003 MEQUMLCUFXHFEF-WDEREUQCSA-N 227.348 1.947 0 40 BDAB Cc1cnc(CN2CCC[C@@H]2c2nncn2C)o1 95453470 SSYLLCSEBKHVHD-SNVBAGLBSA-N 247.302 1.449 0 40 BDAB CC(C)(C)OC(=O)N1CCC(CN)=C(F)C1 306544445 YDLBAJWOJWUYJN-UHFFFAOYSA-N 230.283 1.810 0 40 BDAB NC[C@H]1CC[C@H](C(=O)Nc2nccs2)CC1 252890353 HLDPGSXMAKRBJC-KYZUINATSA-N 239.344 1.847 0 40 BDAB CN1C(=O)O[C@H](c2ccc(Cl)cc2)C1=O 5495945 VDEYLFZVSFZWHH-MRVPVSSYSA-N 225.631 1.990 0 40 BDAB CCCc1nnc(S)n1CCOC 5979147 UZEVZPRNVXMRRP-UHFFFAOYSA-N 201.295 1.166 0 40 BDAB O=C(NCCc1ccccc1)C1=COCCO1 12980852 AXCBZKUCIQGOLP-UHFFFAOYSA-N 233.267 1.234 0 40 BDAB C[C@@H](C(=O)O)n1c(=O)oc2c(Cl)cccc21 13609441 RTQHJUNSGKEWIO-YFKPBYRVSA-N 241.630 1.894 0 40 BDAB CCOC(=O)[C@H]1CSC[C@H]1C(=O)OCC 16922931 SCWSISMRMLBIJF-OCAPTIKFSA-N 232.301 1.092 0 40 BDAB COC(=O)[C@@H](Cc1ccccc1F)NC(C)=O 19721247 KWVOFUZCFMSWGF-LLVKDONJSA-N 239.246 1.046 0 40 BDAB Cc1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 20367925 SGXPAITVIAUBGK-LBPRGKRZSA-N 249.310 1.621 0 40 BDAB O=C(Nc1cccnc1)[C@H]1CCc2nc[nH]c2C1 79637957 WEUNYSJEOQEVFY-VIFPVBQESA-N 242.282 1.548 0 40 BDAB CCOCC(=O)N[C@@H](C)Cc1ccco1 44443797 HUGYIHAIMCILGI-VIFPVBQESA-N 211.261 1.363 0 40 BDAB C[C@]1(C(=O)C2=NNC[C@@H]2c2ccc(F)cc2)CO1 5296923 HQMBPIIEHREQTQ-ZWNOBZJWSA-N 248.257 1.227 0 40 BDAB Cn1cccc1/C=C1\SC(=O)NC1=O 12408750 DKLATRALPCENKQ-ALCCZGGFSA-N 208.242 1.349 0 40 BDAB Cc1cc(F)c2c(c1)CCCN2CC(N)=O 30153172 XBWOUYPMZREYGJ-UHFFFAOYSA-N 222.263 1.372 0 40 BDAB O=Cc1ccc(F)c(C(=O)O)c1Cl 40435270 WLGMLSAYGOYIFK-UHFFFAOYSA-N 202.568 1.990 0 40 BDAB in-vitro CC(C)[C@@H](C)NC(=O)/C=C/c1cnn(C)c1 40488998 DASYVKKVHZRJGH-BRAIEQGRSA-N 221.304 1.594 0 40 BDAB COC(=O)[C@H]1CNc2ccccc2C1=O 124756 DYVLGTBJVDIEKC-QMMMGPOBSA-N 205.213 1.084 0 40 BDAB CCOC(=O)[C@H](C)[C@@H](O)[C@H]1CCOC(C)(C)C1 490320 FZFOOMUZELIHDR-OUAUKWLOSA-N 244.331 1.752 0 40 BDAB biogenic CCN(CC)CC(=O)Nc1nccs1 1669903 QEHNJBDMKPSVNX-UHFFFAOYSA-N 213.306 1.423 0 40 BDAB CCOC(=O)c1cccc(CC(C)=O)c1 2580261 XUCARBXWGUJVRR-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB c1csc(-c2ccc(N3CCNCC3)nn2)c1 11567992 QBYMHNQZJWLMQY-UHFFFAOYSA-N 246.339 1.615 0 40 BDAB in-vitro CN(C)c1cccc(-c2nnc(S)n2N)c1 36906690 QFRBGEBWRPMGND-UHFFFAOYSA-N 235.316 1.014 0 40 BDAB COCCN(C)Cc1cnc(C)s1 52101089 XOSYCSKDKDESBD-UHFFFAOYSA-N 200.307 1.530 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2c(C)noc2C)c1 69444308 HEMGOYFWYBHVOT-SNVBAGLBSA-N 248.330 1.975 0 40 BDAB CCCCNc1ncc([C@H](N)CC(=O)O)cn1 8730913 YXFVPNZXUPNQIL-SECBINFHSA-N 238.291 1.163 0 40 BDAB CC(=O)N1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(=O)O)C3 103572288 NSPMPDHJHHKHFR-LPTSXCQYSA-N 237.299 1.498 0 40 BDAB O=C1[C@@H]2CC[C@@H]1CN2C(=O)OCc1ccccc1 100194514 IHWYEYKAGXDORD-NEPJUHHUSA-N 245.278 1.987 0 40 BDAB NC(=O)c1ccnc(O[C@H]2CCSC2)c1 225721787 CQDPYRZQUBJZNU-QMMMGPOBSA-N 224.285 1.065 0 40 BDAB CC(C)[C@@H](CNC(=O)C1CCC1)N(C)C 42030069 MFSMMHBLNFYMAF-LLVKDONJSA-N 212.337 1.489 0 40 BDAB O=C(CCc1ccccc1O)Nc1nc[nH]n1 23142284 MIYGQDGYPLZXON-UHFFFAOYSA-N 232.243 1.082 0 40 BDAB O=C(CN(CCO)C1CC1)c1cccs1 50158202 QCRWHBUXSFLUCR-UHFFFAOYSA-N 225.313 1.388 0 40 BDAB Fc1ccc(C2=CCn3nnnc3N2)cc1 28462327 MPJKRXKKLBPXGO-UHFFFAOYSA-N 217.207 1.279 0 40 BDAB C[C@]12C[C@@H](NC(=O)N1)c1cc(C(=O)O)ccc1O2 110769392 HJONTMWHVXYSNH-PELKAZGASA-N 248.238 1.237 0 40 BDAB c1cc(-c2n[nH]c3c2[C@H]2CC[C@H](C3)N2)ccn1 110751297 XYZDUXHRURFAGI-NXEZZACHSA-N 226.283 1.821 0 40 BDAB CS[C@H](C)C(=O)NC(=O)NC(C)(C)C 47895749 PFQJCELKXFBBTL-ZCFIWIBFSA-N 218.322 1.362 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1cccc(C(=O)O)c1 37716410 YRFMVAXFNKFRJS-KWQFWETISA-N 233.267 1.657 0 40 BDAB CCOC(=O)[C@H]1COc2cc(OC)ccc2C1 64688659 WYDXWFSEPMSSNJ-SNVBAGLBSA-N 236.267 1.809 0 40 BDAB O=C(c1cc2ccccc2o1)N1CC(O)C1 62808700 NCNSLZDWTRJVHC-UHFFFAOYSA-N 217.224 1.250 0 40 BDAB CC(C)C(=O)Nc1ccnn1Cc1ccccn1 8428397 BVDUQIIOKQEPEQ-UHFFFAOYSA-N 244.298 1.921 0 40 BDAB C[C@@H]1CCC[C@H](N2CN=C(NC#N)NC2)[C@@H]1C 19329642 KBRVFFZMPAKAAL-MXWKQRLJSA-N 235.335 1.058 0 40 BDAB COCCNC(=S)NC1CCCCCC1 13818459 VGPBQNWXRITYDQ-UHFFFAOYSA-N 230.377 1.820 0 40 BDAB Nc1nc(Cl)c2[nH]c(Cl)nc2n1 4429738 TVRLITZXKLOOBY-UHFFFAOYSA-N 204.020 1.242 0 40 BDAB COC[C@H](C)NC(=O)N(C)Cc1cc(C)on1 65449323 DPYAMMIUJRPQON-QMMMGPOBSA-N 241.291 1.159 0 40 BDAB C[S@@](=O)C[C@@](O)(c1ccccc1)C1CC1 5433536 WBPPZNUDGOBNQP-DOMZBBRYSA-N 224.325 1.663 0 40 BDAB COC[C@H](O)CN[C@H](C)c1cc(C)oc1C 70558938 BKTGPACBUSIXSN-MWLCHTKSSA-N 227.304 1.554 0 40 BDAB CCCNC(=O)c1cc2c([nH]c1=O)CCCC2=O 6664850 DJXQPYAITZIMLO-UHFFFAOYSA-N 248.282 1.034 0 40 BDAB C[C@H]1CCCN(c2ncc(C(=O)O)cn2)C1 6681902 ZBPJIQBIMIRUJU-QMMMGPOBSA-N 221.260 1.411 0 40 BDAB c1ccc(COC[C@H]2CCCNC2)nc1 14631142 OTBJIKFLWVWNSJ-NSHDSACASA-N 206.289 1.598 0 40 BDAB in-vitro O=C([C@@H]1CCCO1)N(Cc1ccco1)C1CC1 6769400 ZNBPDJUIHGOLCU-LBPRGKRZSA-N 235.283 1.950 0 40 BDAB N[C@H](Cc1ccc(Cl)c(F)c1)C(=O)O 34620044 GARTVDUTCAAMSC-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB C=CCNC(=S)NNc1ccccc1C 7557005 HBYAADJGOVHUTG-UHFFFAOYSA-N 221.329 1.972 0 40 BDAB O=C(Nc1nc2c(s1)CCC2)C1CC1 9378052 JNDRONVCUSAOPV-UHFFFAOYSA-N 208.286 1.980 0 40 BDAB O=C(NCCOCC1CC1)c1ccccc1O 71888488 ZMQNNFSDZITPSE-UHFFFAOYSA-N 235.283 1.549 0 40 BDAB COC(=O)C(C)(C)CNC(=O)C[C@@H]1C=CCC1 89761734 GCVDRBUGELMETL-SNVBAGLBSA-N 239.315 1.658 0 40 BDAB CC(C)CCNC(=O)CCC(=O)N1CCCC1 9659340 IMQPTMFCGSMCTO-UHFFFAOYSA-N 240.347 1.551 0 40 BDAB O=C1CN(Cc2cccc3cccnc23)CCN1 72301290 RJUQGFBOLVLOHN-UHFFFAOYSA-N 241.294 1.167 0 40 BDAB CC[C@@H]1C(=O)NCCN1c1nc2ccccc2o1 95407834 ONQWJGQJHAFMTA-SNVBAGLBSA-N 245.282 1.543 0 40 BDAB COc1ccc([C@@H](NC(N)=O)C2CC2)cc1 74017045 BKYVYGZAGJVNGE-NSHDSACASA-N 220.272 1.815 0 40 BDAB NC[C@H]1CCCC[C@H]1NC(=O)c1ccccc1 89106225 OWQWRQUAHFAPOP-CHWSQXEVSA-N 232.327 1.934 0 40 BDAB Cc1ccc(F)c2c3c(cnc12)C(=O)NCCN3 64874853 OHOJBDPKMCECII-UHFFFAOYSA-N 245.257 1.838 0 40 BDAB Cn1cc(C(=O)N2CCCCCCC2)cn1 32843860 HRYXTHQYZWBTGF-UHFFFAOYSA-N 221.304 1.826 0 40 BDAB COC(=O)C(=CNc1ccccc1)C(=O)OC 3846649 XYPXVGQCONOYAI-UHFFFAOYSA-N 235.239 1.328 0 40 BDAB biogenic CC(C)c1nn2c(-c3cnn(C)c3)nnc2s1 79487933 PBXUWPPGQAJJSN-UHFFFAOYSA-N 248.315 1.710 0 40 BDAB CCN(Cc1ccc(OC)cc1)C(=O)[C@H](C)N 37815904 MRBSGPGJRVDZQM-JTQLQIEISA-N 236.315 1.391 0 40 BDAB CC(=O)CCNC(=O)OCc1ccccc1 34510854 QVWVVHRNMKYYBJ-UHFFFAOYSA-N 221.256 1.892 0 40 BDAB C[C@H]1COc2ccccc2N1C(=O)[C@@H]1CCCO1 72532308 OBYCTCCPEGUPQZ-GWCFXTLKSA-N 247.294 1.980 0 40 BDAB COCc1noc(-c2ccc(C(=O)OC)cc2)n1 78774853 ZVTTXQZBUZGUHC-UHFFFAOYSA-N 248.238 1.670 0 40 BDAB CN(Cc1ccccc1)[C@H]1CCCN(CCO)C1 79414128 CUNBLCVPFGTCRK-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB c1cnc2c(OC3CNC3)cccc2c1 42770041 MRLONZGAOYTKAZ-UHFFFAOYSA-N 200.241 1.585 0 40 BDAB CCC(CC)(CC)SCCS(N)(=O)=O 191932587 PHNYIHAEEIRGJR-UHFFFAOYSA-N 239.406 1.977 0 40 BDAB COCCNC(=O)c1cc2occc2n1C 40266892 XUXCEXZDNHYDMW-UHFFFAOYSA-N 222.244 1.148 0 40 BDAB CC(C)CNC(=O)c1cc(N)c(N)cc1Cl 225728534 FBIINMCYEMRXNZ-UHFFFAOYSA-N 241.722 1.890 0 40 BDAB C[C@@H]1SCCN(C(=O)[C@@H]2CCOC2)[C@@H]1C 89920014 YZHOBXXLBHVWSO-KXUCPTDWSA-N 229.345 1.375 0 40 BDAB CCC[C@@H](C(=O)OC)N1C[C@H](C)O[C@H](C)C1 22538695 UYPJBOGWTMBELU-AXFHLTTASA-N 229.320 1.437 0 40 BDAB CCN1CCN(C[C@H]2Cc3ccccc3N2)CC1 96524015 YOANJFDVQDMTAP-CQSZACIVSA-N 245.370 1.661 0 40 BDAB CNC[C@H]1C[C@@H]1CN1CCc2ccccc2C1 96509386 GGQRXWZCRLVXAI-HUUCEWRRSA-N 230.355 1.900 0 40 BDAB CCn1ccc(-c2nc([C@H]3CCCN3)no2)n1 96511444 YONBPCMHXJKAOA-MRVPVSSYSA-N 233.275 1.378 0 40 BDAB c1cncc(N[C@H]2CO[C@]3(CCNC3)C2)c1 96220081 YVVURQKLCZVCMP-VXGBXAGGSA-N 219.288 1.015 0 40 BDAB Ic1cncc2ncoc12 95830443 IWGOIBAFPAJAON-UHFFFAOYSA-N 246.007 1.827 0 40 BDAB Cc1ncnc2c1CCN(C(=O)NC(C)C)CC2 96066739 JMHBSNAOBVRKJX-UHFFFAOYSA-N 248.330 1.304 0 40 BDAB COC[C@@H]1CN(CC2CC2)Cc2ncn(C)c21 96060198 BNPNIFUGXLJJOS-NSHDSACASA-N 235.331 1.376 0 40 BDAB C[C@H]1CN(C(=O)C2=CCCC2)[C@@H](C)CO1 95414617 KKSWBSNSSHIBQN-UWVGGRQHSA-N 209.289 1.733 0 40 BDAB Cc1ccc([C@H](N)c2ncn(C)n2)cc1 95534204 ATEDORZDKYIUEI-JTQLQIEISA-N 202.261 1.172 0 40 BDAB Cc1cccnc1CSc1ncnn1C 97375920 GECRIXFTZRYWGZ-UHFFFAOYSA-N 220.301 1.811 0 40 BDAB COC[C@H]1CNCc2cnn(CC3CCCC3)c21 96044743 KEAKKYAIVNWKPK-CYBMUJFWSA-N 249.358 1.907 0 40 BDAB CN(C)C(=O)N[C@H]1CCO[C@]2(CCSC2)C1 95970937 VQGHBEPIYVNQKQ-GXSJLCMTSA-N 244.360 1.312 0 40 BDAB CSC[C@H](C)CNC(=O)c1cnccn1 95396179 SGVBGKUZRDADLF-MRVPVSSYSA-N 225.317 1.206 0 40 BDAB CC[C@@H](C)n1nccc1CNCCN(C)C 256050186 DBQVUVNYEYSQCC-LLVKDONJSA-N 224.352 1.505 0 40 BDAB CN(C)c1ccccc1-c1cn(C)nn1 649425803 DQYNRBOOHSMYRZ-UHFFFAOYSA-N 202.261 1.548 0 40 BDAB C[C@H](O)C1CN(C(=O)OCc2ccccc2)C1 719859441 GAAYWEWPKPZNSX-JTQLQIEISA-N 235.283 1.636 0 40 BDAB O=C(NCc1cocn1)C12CCC(CC1)C2 680031814 XLYZHWOUWJSQBH-UHFFFAOYSA-N 220.272 1.871 0 40 BDAB Cn1ccc(NC(=O)CC[C@H]2CCCO2)n1 46169380 SWDWDKNDTWIJBV-SECBINFHSA-N 223.276 1.318 0 40 BDAB Cn1ncnc1-c1ccccc1C(=O)O 54498712 RXLSDOAGLPGNOP-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro Cc1nnc([C@H]2Cc3ccccc3CN2)o1 57214413 OEICBVMYDPSCBA-LLVKDONJSA-N 215.256 1.765 0 40 BDAB in-vitro CCN(C[C@@H]1CCCO1)C(=O)c1cc(C)n[nH]1 68243235 QKNJHFPHLYLKLA-JTQLQIEISA-N 237.303 1.359 0 40 BDAB O=S(=O)(Cc1cccc(F)c1)NC1CC1 91352764 JUFQQQHQWHPQIT-UHFFFAOYSA-N 229.276 1.408 0 40 BDAB O=C(NCCC1CC1)N1CCC(CO)CC1 74819033 QZETYJYVXCRHKR-UHFFFAOYSA-N 226.320 1.200 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)[C@@H](C(=O)O)C1 95616710 HEDHHUUQWWXVTC-BQBZGAKWSA-N 233.239 1.276 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2[C@@H](N)[C@@H]21 107152861 NKLUMVARBVWVMR-UYXSQOIJSA-N 212.293 1.247 0 40 BDAB CC(C)(O)C(=O)N1CCC(c2ccccn2)CC1 365181762 TVVJAXSTFJKOQZ-UHFFFAOYSA-N 248.326 1.559 0 40 BDAB Cc1ccc(C)c(NC(=O)CSCCO)c1 5018220 KWQOJZCQSKDGGD-UHFFFAOYSA-N 239.340 1.967 0 40 BDAB CCCC[S@](=O)/C=C/C(=O)NCCC 5784695 UFPXHDDGYGEXEZ-VIIAAUOXSA-N 217.334 1.575 0 40 BDAB Nc1nc(=S)[nH]n1C(=O)Cc1ccccc1 5602871 DBCNKUZCCBLRLG-UHFFFAOYSA-N 234.284 1.406 0 40 BDAB CCn1ccc(C(=O)NCC(=O)C(C)(C)C)n1 72256602 RKWFVLFOWHDLOW-UHFFFAOYSA-N 237.303 1.248 0 40 BDAB CO[C@]1(CN2CCc3ccccc32)CCOC1 638277657 NUBOFJCOAQYMKB-AWEZNQCLSA-N 233.311 1.855 0 40 BDAB OC[C@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2 1888843628 JCGSQYPMAHRMBS-BXKDBHETSA-N 237.278 1.215 0 40 BDAB Cc1oncc1C(=O)N[C@@H](C)Cc1ccoc1 206696972 PULCOMFTMXQNID-QMMMGPOBSA-N 234.255 1.937 0 40 BDAB COC(=O)[C@@H](C(C)C)N1CCC[C@H](C)C1 248248676 RJCDTPYRVVDLGC-WDEREUQCSA-N 213.321 1.916 0 40 BDAB c1ccc(-c2n[nH]c([C@@H]3CCCN3)n2)cc1 42013529 QCEJBMDFLLICFF-JTQLQIEISA-N 214.272 1.896 0 40 BDAB in-vitro CC(C)(C)OC(=O)NOCCCCCCO 36439474 KCSNPYJVDNTZDE-UHFFFAOYSA-N 233.308 1.995 0 40 BDAB O=C(O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 107471 JFMDWSCOQLUOCZ-LRSDLPTKSA-N 210.273 1.792 0 40 BDAB in-vitro CC(=O)Nc1ccc2nc(NC(C)=O)oc2c1 557357 PKMRDLLRHQLJKO-UHFFFAOYSA-N 233.227 1.745 0 40 BDAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1 804570 NCHIMWLZKWSCKT-NSHDSACASA-N 249.266 1.591 0 40 BDAB Cc1ccccc1N1CCN(CCC(=O)O)CC1 1561664 OSKJPAKEWVJCNA-UHFFFAOYSA-N 248.326 1.592 0 40 BDAB CCOC(=O)NC/C=C/CO[C@H]1CCCCO1 1614446 ZTYFPTWEAYWQBJ-MALLOTDXSA-N 243.303 1.832 0 40 BDAB N[C@]1(C(=O)O)CCC[C@@H]1Cc1ccccc1 1665202 YOKZHUCQQAPVID-DGCLKSJQSA-N 219.284 1.811 0 40 BDAB O=C(C[C@@H]1C=CCC1)N[C@H]1CCCCNC1=O 40521577 IQIZMFVUJNYJRT-MNOVXSKESA-N 236.315 1.128 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2)CCO1 40635333 GNRLUWOCKFSFIU-SNVBAGLBSA-N 205.257 1.548 0 40 BDAB O=C(O)CCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]2C1 4428713 LRUOIOPHUZRRFN-IWSPIJDZSA-N 226.276 1.091 0 40 BDAB COC(=O)C[C@H]1CO[C@@H](c2ccccc2)O1 6662017 YYPATHVYJYCGGZ-CMPLNLGQSA-N 222.240 1.664 0 40 BDAB Cc1cc(CN)ccc1N1CCCC1=O 6796664 QUKUDFILHCQYDA-UHFFFAOYSA-N 204.273 1.581 0 40 BDAB COC(=O)c1ccccc1OC(=O)C1CC1 364008 HPKBAZMAYRXNBK-UHFFFAOYSA-N 220.224 1.789 0 40 BDAB CC(C)(C)C(=O)Nc1nc(CC(N)=O)cs1 21040451 XKYLTHCNMQOFIM-UHFFFAOYSA-N 241.316 1.156 0 40 BDAB NCCCC(=O)N1CCc2ccccc2C1 11755327 UORFWNLWXPQMOC-UHFFFAOYSA-N 218.300 1.310 0 40 BDAB in-vitro CN(CCN1CCOCC1)c1ccccc1 41234301 GIZGJZGJZNROSK-UHFFFAOYSA-N 220.316 1.455 0 40 BDAB Cc1ccnn1-c1ccc(C(=O)N(C)C)cc1 21768747 UOMRCBYWNGTNJX-UHFFFAOYSA-N 229.283 1.883 0 40 BDAB CC(C)C(=O)Nc1ccc(F)c(C(N)=O)c1 33065368 QGTHMKYZAFIMGV-UHFFFAOYSA-N 224.235 1.519 0 40 BDAB NNc1cc(Sc2ccccc2)ncn1 33268048 NCCBLGCDXBZDAB-UHFFFAOYSA-N 218.285 1.913 0 40 BDAB O=C(O)c1nnc(Cc2ccccc2)o1 57492178 BEQQNTOPOKMNLY-UHFFFAOYSA-N 204.185 1.359 0 40 BDAB C[C@H](N)c1cccc(NS(C)(=O)=O)c1 22216796 GUHVSIGNWLMEHH-ZETCQYMHSA-N 214.290 1.078 0 40 BDAB in-vitro C[C@H]1C[C@](C)(O)N(c2ccccc2)C(=O)N1 12409709 TYMFEGXFOKMCEM-CABZTGNLSA-N 220.272 1.703 0 40 BDAB CC[C@H](C(=O)O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 106222449 ICRRWZRATRTOEH-IWSPIJDZSA-N 239.271 1.025 0 40 BDAB C[C@@H](NC/C=C/c1ccccc1)C(=O)O 35388935 UGDJYVPCNYFVAO-VHODGJRUSA-N 205.257 1.763 0 40 BDAB OC[C@H](NC[C@H](O)C(F)(F)F)c1ccccc1 36038391 NBDRVJMAESHLBR-UWVGGRQHSA-N 249.232 1.233 0 40 BDAB COCCO[C@H]1CCCN(C(=O)CC(C)C)C1 36315644 MEJHHCJYRZHDIT-LBPRGKRZSA-N 243.347 1.687 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CN2CCC1CC2 38436059 PCXZBFXFLZIFEN-CYBMUJFWSA-N 230.311 1.967 0 40 BDAB Oc1nnc(Cc2ccc(F)cc2F)o1 63110919 GLFFKBACPQWXCX-UHFFFAOYSA-N 212.155 1.644 0 40 BDAB CCOC(=O)C[C@H]1C(=O)Nc2ccccc21 13480135 FKECAHDYNXXONJ-SECBINFHSA-N 219.240 1.676 0 40 BDAB Cc1nccn1CCNC(=O)C(C)(C)C 49460664 SULDOTWPEGTMHA-UHFFFAOYSA-N 209.293 1.354 0 40 BDAB O=C(O)[C@@H](c1ccc(F)cc1)N1CCOCC1 8699040 CQFSYUVJYISMEO-LLVKDONJSA-N 239.246 1.284 0 40 BDAB CCCCS(=O)(=O)NC[C@H]1CCCN(C)C1 69814585 HUBPSRIJBXHPLR-LLVKDONJSA-N 248.392 1.048 0 40 BDAB COc1ccc([C@@](C)(O)[C@H]2CCCN2)cc1 69842460 XAJLILFYLVEXSH-CHWSQXEVSA-N 221.300 1.655 0 40 BDAB in-vitro CC(C)CCNC(=O)[C@@H]1CC(=O)OC1(C)C 6305792 IPKZXYNYDJFUSG-VIFPVBQESA-N 227.304 1.490 0 40 BDAB biogenic Cc1nc(C)c(C(=O)NC2=NCCS2)s1 65517389 KQJWNYWFLQHGJP-UHFFFAOYSA-N 241.341 1.593 0 40 BDAB Nc1ccc2nc(-c3cnccn3)[nH]c2c1 5409221 URSPEUJDLCJBPZ-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB Nc1ccc([S@](=O)C(F)(F)F)cc1 4863667 KVWKPVIFLYKWDP-CYBMUJFWSA-N 209.192 1.896 0 40 BDAB in-vitro COC(=O)CCCN1CCOC[C@@H]1C1CC1 90008414 CWEZNCHIIGUPEH-LLVKDONJSA-N 227.304 1.050 0 40 BDAB Nc1cnc2c(Br)cccn12 82695856 DEGKAGHCDICCMH-UHFFFAOYSA-N 212.050 1.679 0 40 BDAB in-vitro CNC(=O)c1cc(-c2ccccn2)no1 81245643 YXXYUBMISYPURQ-UHFFFAOYSA-N 203.201 1.096 0 40 BDAB CN(CCNC(=O)N1CCC1(C)C)C1CC1 89919473 DJMBUWTXBPFGDH-UHFFFAOYSA-N 225.336 1.275 0 40 BDAB COc1ncc(NC2CCC2)cc1C(N)=O 97084905 RTXBRNLNQPHCQV-UHFFFAOYSA-N 221.260 1.154 0 40 BDAB O=C(O)[C@H]1CSC(c2ccccc2O)=N1 84428709 CECDPVOEINSAQG-SSDOTTSWSA-N 223.253 1.339 0 40 BDAB biogenic,in-vitro COC(=O)c1ccc2c(c1)OC[C@@H](C)N2 84772447 YMYWHIXCWFWZEE-SSDOTTSWSA-N 207.229 1.666 0 40 BDAB CCN[C@H](C)C(=O)Nc1ccccc1C 65740913 NAXASDSUCOOCOT-SNVBAGLBSA-N 206.289 1.932 0 40 BDAB in-vitro CCC1(CC)[C@@H](N[C@@H](C)CO)C[C@@H]1OC 95987963 LKRFGQWJECYRMS-DCAQKATOSA-N 215.337 1.551 0 40 BDAB C[C@H]1CCCN(C(=O)C2CCCC2)[C@@H]1CN 69726118 OFDJKRXKBJGAKI-CMPLNLGQSA-N 224.348 1.762 0 40 BDAB COc1cc(OC)c(CN)cc1Cl 62702154 YAJCEJOBBQPVBM-UHFFFAOYSA-N 201.653 1.816 0 40 BDAB Cc1ccc(-c2nc(CCN)c[nH]2)cc1 62716576 GNUJJSFXEXMZBM-UHFFFAOYSA-N 201.273 1.886 0 40 BDAB CN(C)C(=O)C1(c2ccc(F)cc2)CC1 38489922 LOYAGGYZOVNUCR-UHFFFAOYSA-N 207.248 1.946 0 40 BDAB CCOC(=O)C[C@H](NC)c1ccc(OC)cc1 72210274 CLDUPDNCUMDTFC-LBPRGKRZSA-N 237.299 1.909 0 40 BDAB Cc1cc(C)nc([C@@H]2CCCCN2CCO)n1 72381362 QQAGNLNZDWYXEK-LBPRGKRZSA-N 235.331 1.613 0 40 BDAB CCCNC(=O)CN(C)[C@H]1CCC[C@@H]1SC 76147669 DAYPNXYGRUUPEJ-QWRGUYRKSA-N 244.404 1.729 0 40 BDAB CC[C@H](N)c1ccc(N2CCN(C)CC2)nc1C 72224654 SHXCTAYAUDJBCR-ZDUSSCGKSA-N 248.374 1.552 0 40 BDAB CCOCCCN[C@@H]1CCCC[C@@H]1N 218855828 MCYAFTKGZSEWLU-WDEREUQCSA-N 200.326 1.273 0 40 BDAB CCOC(=O)N1CCc2cc(O)ccc21 39186089 HNKXIQZWBVCZMV-UHFFFAOYSA-N 207.229 1.911 0 40 BDAB OCc1cc([C@H]2CCCCN2CC2CC2)n[nH]1 72383318 IVQBZXNTZNPPCY-CYBMUJFWSA-N 235.331 1.839 0 40 BDAB CCOc1cc(N)c(Br)cn1 71255636 UVKWYSHCVHFETE-UHFFFAOYSA-N 217.066 1.825 0 40 BDAB CC[C@](C)(Nc1ccccc1)[C@H](CN)CO 72210372 MNVSZBWXJWTAFU-YPMHNXCESA-N 222.332 1.834 0 40 BDAB Cc1noc(CNC(=O)c2ccc(C)c(C)c2)n1 44454072 FZOFYVSDIHCTCO-UHFFFAOYSA-N 245.282 1.925 0 40 BDAB CSCC[C@@H](NCc1ccc(C)o1)C(=O)O 41689794 IWVXMWGWOPMVLA-SNVBAGLBSA-N 243.328 1.884 0 40 BDAB COC1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 40477590 BZMLMOLRDQHAAW-UHFFFAOYSA-N 242.706 1.919 0 40 BDAB Nc1nn(-c2ccccc2)nc1Br 89261654 BRRUCTLRYFZWBJ-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB CCNC(=O)/C=C/c1ccccc1OC 47655255 GIWHXDDDRAIVFD-CMDGGOBGSA-N 205.257 1.845 0 40 BDAB CC1CC(NC(=O)N(C)CCOCC2CC2)C1 87139939 FYAZMMGFYAYWKV-UHFFFAOYSA-N 240.347 1.853 0 40 BDAB Cc1ncc(C(=O)O)c(-c2ccccn2)n1 84481024 OHYPIMOENPFBRR-UHFFFAOYSA-N 215.212 1.545 0 40 BDAB O=C(O)c1cccnc1OC[C@H]1CC1(F)F 96515612 JLIDWQBVXUILRA-ZCFIWIBFSA-N 229.182 1.814 0 40 BDAB CCc1nc([C@H](N)c2ccc(F)cc2)n[nH]1 95533322 IVLZPRQATWBKRF-SNVBAGLBSA-N 220.251 1.554 0 40 BDAB C[C@@H]1C(=O)N(C)CCN1CCSC(C)(C)C 252487902 IDQFHWXYWBEJFZ-SNVBAGLBSA-N 244.404 1.681 0 40 BDAB CCOC(=O)NCC[C@@H](O)c1ccoc1 90612756 MSSJXQMKPCFANV-SECBINFHSA-N 213.233 1.449 0 40 BDAB CCCC(=O)N1CC2(C[C@H](OC)CCO2)C1 575402507 BCZFCBGBKTYIHW-SNVBAGLBSA-N 227.304 1.193 0 40 BDAB C=S(=C)(N)C[C@@]12CC[C@@H](CC1=O)C2(C)C 584578267 XFVVUQLTKJTERI-CABZTGNLSA-N 227.373 1.924 0 40 BDAB NC1CCN(Cc2ncoc2C2CCC2)CC1 725325698 OGBFDQCFQBPSSZ-UHFFFAOYSA-N 235.331 1.865 0 40 BDAB Cc1nc(NC(=O)[C@@H]2CCOC2)sc1C 49341120 MJAGPINWMYEPBS-MRVPVSSYSA-N 226.301 1.735 0 40 BDAB CCN(CC(=O)O)C(=O)c1ccc(F)c(C)c1 63055500 LDFWXCKNBWXTID-UHFFFAOYSA-N 239.246 1.681 0 40 BDAB CC[C@@H](COC)N[C@H]1CCCSC1 70625220 HZSNFNLAGQOJLR-UWVGGRQHSA-N 203.351 1.897 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CC[C@H]2CCCC[C@@H]21 98019353 VBHDDJKWHBFXLN-PWSUYJOCSA-N 246.310 1.780 0 40 BDAB COCc1nc([C@@H]2CCCCCN2)no1 95348373 VNHALUREALLPEZ-QMMMGPOBSA-N 211.265 1.421 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H](F)CC[C@H]1C(=O)O 107256685 VRAVGIAPUYVLMZ-YUMQZZPRSA-N 247.266 1.809 0 40 BDAB CCOc1cc(N(C)C[C@H](O)C2CC2)ncn1 97096788 YMIPDLLQBSONAR-JTQLQIEISA-N 237.303 1.082 0 40 BDAB COC(=O)CNC(C)(C)c1ncc(C)s1 97112044 OENAYUVCEUZEDE-UHFFFAOYSA-N 228.317 1.449 0 40 BDAB COc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1 3881122 IYPKKLHCXPSRRI-UHFFFAOYSA-N 249.295 1.486 0 40 BDAB CC(=O)N1CCC[C@H](Oc2cc(C)nc(C)n2)C1 575606274 UCIWYLBFVGSRIX-LBPRGKRZSA-N 249.314 1.483 0 40 BDAB CC[C@@H](CO)N1C(=O)c2ccccc2C1=O 12138211 IBGZCJUHWHWXSL-QMMMGPOBSA-N 219.240 1.054 0 40 BDAB C[C@@H](Cc1ccccc1Br)NN 161777703 QVYHBNJGTAPTDS-ZETCQYMHSA-N 229.121 1.843 0 40 BDAB O=C(NC1CC1)c1cnn(-c2ccccc2)n1 17122402 QRBKUEOFCPWCFT-UHFFFAOYSA-N 228.255 1.160 0 40 BDAB CC(=O)N[C@H](C(=O)Nc1cc(C)ccn1)C(C)C 27646430 NVOCGLHNCPYOSJ-LBPRGKRZSA-N 249.314 1.489 0 40 BDAB OC1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 100013290 QBGJTVIWVSLDFA-STQMWFEESA-N 217.312 1.889 0 40 BDAB COc1ccccc1C(=O)c1nccn1C 41041727 DURYQMLYHLBDNA-UHFFFAOYSA-N 216.240 1.660 0 40 BDAB CN1CCc2c(sc3ncn4ncnc4c23)C1 20566537 JPGYOBKTKGHFBI-UHFFFAOYSA-N 245.311 1.327 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N1 20285690 XWFWZDUHQMTADY-UTLUCORTSA-N 226.320 1.604 0 40 BDAB O=C1c2nccnc2C(=O)N1c1ccccc1 40506 NGURXCICVNLPDD-UHFFFAOYSA-N 225.207 1.277 0 40 BDAB CC(=O)Nc1cc2cc(N)ccc2oc1=O 150876 LZDJQRLPKGUGHL-UHFFFAOYSA-N 218.212 1.334 0 40 BDAB COc1ccccc1NC(=O)NCc1cc[nH]n1 40436530 KMLOEFBVHJHENE-UHFFFAOYSA-N 246.270 1.740 0 40 BDAB c1cnc(N2CC[C@]3(CCOC3)C2)cn1 96462121 ITTBXBSSJHVWJS-NSHDSACASA-N 205.261 1.093 0 40 BDAB Nc1cnc2ccc(Br)cc2n1 59114862 RDAQMZGUSCZFFW-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB in-vitro CCOC(=O)CC[C@@]1(C)OC[C@H](COC)O1 1688033 GBJCKNLHNSXPAM-ONGXEEELSA-N 232.276 1.108 0 40 BDAB Nc1nnc(SCCN2CCCCC2)s1 2740848 GKFVGPBJOLMAPY-UHFFFAOYSA-N 244.389 1.698 0 40 BDAB COc1cccc(-c2cc(C(N)=O)on2)c1OC 266265 YLRPQYCIOLBYQC-UHFFFAOYSA-N 248.238 1.458 0 40 BDAB CC(=O)c1ccc(NC2=CC(=O)N(C)C2=O)cc1 11613090 VICRZGMZSKSMIC-UHFFFAOYSA-N 244.250 1.184 0 40 BDAB CN[C@@H](CN)c1cc(Br)ccc1F 50269864 OMTKJAYXDQFZKH-VIFPVBQESA-N 247.111 1.807 0 40 BDAB CCCCCCNC(=O)CN(C)C(C)=O 46116645 VZNCLVGNMCIBAN-UHFFFAOYSA-N 214.309 1.161 0 40 BDAB COC(=O)[C@H](O)[C@H]1CC[C@H](C)C1(C)C 108359270 MRGRBKDXSNVYGY-DJLDLDEBSA-N 200.278 1.593 0 40 BDAB COc1ccc(OC(F)F)c(CO)c1 37093867 YQRVOUVEEKDMSI-UHFFFAOYSA-N 204.172 1.789 0 40 BDAB in-vitro CN(Cc1nc(-c2cccnc2)no1)CC1CC1 52128380 ZRPMUFIPEZDMMJ-UHFFFAOYSA-N 244.298 1.973 0 40 BDAB O=C(O)CC[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 104150802 WTOAIPITSVSPIO-DQUBFYRCSA-N 210.229 1.374 0 40 BDAB CCOC(=O)c1c[nH]c2ccncc2c1=O 11920112 DAYVNSVJVHCJAV-UHFFFAOYSA-N 218.212 1.100 0 40 BDAB in-vitro C[C@H]1CNCCN1CCOc1ccc(F)cc1 54371906 RHADZQRHLVBUMA-NSHDSACASA-N 238.306 1.498 0 40 BDAB OCCC1[C@H]2C=C[C@@H]3C(CCO)[C@H]4C=C[C@H]1C4C23 101037352 KXACOQZUVIVRIM-ZLSCMZOHSA-N 246.350 1.848 0 40 BDAB C[C@H](c1cnccn1)N1CCC[C@@H](CN)C1 100438428 HIOUSJAYXATCKX-MNOVXSKESA-N 220.320 1.208 0 40 BDAB COC(=O)Nc1ccc(C(=O)O)cc1O 37473956 PSYSRJKBJBODPT-UHFFFAOYSA-N 211.173 1.269 0 40 BDAB in-vitro Nc1nc(-c2cccc(-n3cnnn3)c2)cs1 12480187 XWIMPCROBYQYGQ-UHFFFAOYSA-N 244.283 1.368 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)OCCO2 23481754 XPECYVKVEMWHCY-ONGXEEELSA-N 247.294 1.730 0 40 BDAB C[C@@H](N)[C@@H]1CCN(Cc2ccccc2)C1 34116357 MVLOUNCMDFCYHO-DGCLKSJQSA-N 204.317 1.856 0 40 BDAB in-vitro Cn1ncc2c1CCC[C@@H]2NC(=O)C(C)(C)C 24993190 PDGMVSOYSVGJBA-JTQLQIEISA-N 235.331 1.960 0 40 BDAB NC(=O)c1ccc[n+](CCCc2ccccc2)c1 20030799 RBVMGFSRHUNABN-UHFFFAOYSA-O 241.314 1.706 0 40 BDAB C[C@@H](N)[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 406678237 VLHJLWDYGWGLFE-DTWKUNHWSA-N 228.336 1.837 0 40 BDAB COc1ccc(CNC(=O)C(C)C)cn1 12536872 YOAMPZSARLQFTF-UHFFFAOYSA-N 208.261 1.362 0 40 BDAB CCC(=O)C(CCC(=O)OC)C(=O)CC 57219262 XMOXOHILIYTVHS-UHFFFAOYSA-N 214.261 1.514 0 40 BDAB in-vitro Cn1cccc1Cc1nnc2n1CCCCC2 3210007 WKQSURYGAZAWPZ-UHFFFAOYSA-N 230.315 1.934 0 40 BDAB Cc1cc(CNc2ncnc3c2cnn3C)on1 44995831 IRSYTMPFDCZNCZ-UHFFFAOYSA-N 244.258 1.272 0 40 BDAB CC(C)CNC(=O)CCNC(=O)c1ccccc1 10463304 PRTIQELLNGCMCR-UHFFFAOYSA-N 248.326 1.579 0 40 BDAB Cc1cc(CNC(=O)C2(N)CCCCC2)on1 45006993 VVUWZAIDKXXILV-UHFFFAOYSA-N 237.303 1.261 0 40 BDAB Cc1nnc2sc(-c3ccccc3)nn2c1=O 8393977 IULZBOCHFHYNEN-UHFFFAOYSA-N 244.279 1.521 0 40 BDAB CCn1nc(C2CC2)cc1-c1nnc(N)s1 408717446 AKWQNLGGSYXCBI-UHFFFAOYSA-N 235.316 1.881 0 40 BDAB COC(=O)c1cnc(N2CCC(C)CC2)nc1C 13640232 HKCNAXJLCFJAAN-UHFFFAOYSA-N 249.314 1.808 0 40 BDAB OCCc1ccc(NCc2ncc[nH]2)cc1 49715663 VUOLMYADECDKHE-UHFFFAOYSA-N 217.272 1.557 0 40 BDAB O=C(CN1CCSC1=O)NC1CCCC1 14683518 UFNIEVVGOWZMOP-UHFFFAOYSA-N 228.317 1.214 0 40 BDAB Cc1nn2c(nc(O)c3ccccc32)c1C=O 8686163 PSEATALZDITBAR-UHFFFAOYSA-N 227.223 1.709 0 40 BDAB COc1cc(C)c(C#N)c(OCC(C)=O)n1 96190277 PZZLWVMLJYNMTH-UHFFFAOYSA-N 220.228 1.238 0 40 BDAB C[C@@H](CN(C(=O)c1cccnc1)C1CC1)C(=O)O 71732503 QSCREOMPBZZVOV-VIFPVBQESA-N 248.282 1.407 0 40 BDAB O=C(O)Nc1cc(Br)ccn1 62720614 DQLROJBYDGSHMG-UHFFFAOYSA-N 217.022 1.934 0 40 BDAB Cc1cccc(CN2CCCNCC2)c1 22144008 OMFBEACZDBAGCQ-UHFFFAOYSA-N 204.317 1.790 0 40 BDAB O=C([C@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21 170594306 BZLHCYUKCYVCMG-QJPTWQEYSA-N 239.315 1.335 0 40 BDAB COC(=O)[C@@H](N)Cc1ccc2ccccc2n1 69553525 UKHYUSPDQZTXNM-NSHDSACASA-N 230.267 1.278 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)CNC1CC1 37395125 OXJYYZCBPIFBGU-NXEZZACHSA-N 210.321 1.528 0 40 BDAB CN[C@H](CNC(=O)OC(C)(C)C)C(F)(F)F 521398999 WBKUZPDONICIRE-ZCFIWIBFSA-N 242.241 1.661 0 40 BDAB O=C(NCc1ccccc1)N[C@H]1CCC[C@H](O)C1 75156830 AQBWQRAPVHVLDS-STQMWFEESA-N 248.326 1.789 0 40 BDAB Cc1cc(C(=O)N2CCC2)c(C)n1[C@@H]1CCOC1 527716488 NFLFFBXOCRMVMX-GFCCVEGCSA-N 248.326 1.912 0 40 BDAB CN1C(=O)N/C(=C/c2ccc(Cl)cc2)C1=O 31704409 RKXCUDAPOQQJHP-RMKNXTFCSA-N 236.658 1.863 0 40 BDAB O=C(O)CC(=O)Cc1ccccc1Cl 78691566 RFUFPERQWYOWKM-UHFFFAOYSA-N 212.632 1.926 0 40 BDAB Clc1ccc(CN[C@H]2CCNC2)cc1 72202845 WGTVFCUKBBYBDH-NSHDSACASA-N 210.708 1.792 0 40 BDAB CCNS(=O)(=O)c1cc(Cl)ccc1C 37023775 MXBAZIGYWSXFJD-UHFFFAOYSA-N 233.720 1.947 0 40 BDAB C/C(=C\C(=O)O)[C@@H](C)NC(=O)OC(C)(C)C 72208135 IIULCAXFUYKTEY-HYDMIIDASA-N 229.276 1.931 0 40 BDAB C[C@H]1CNCCN1c1cccc(C(=O)O)c1 39952798 VBMUAWOCMVUPQE-VIFPVBQESA-N 220.272 1.183 0 40 BDAB Cc1nc2nn[nH]c2cc1Br 71255531 ZNQHBIRRZYMVTE-UHFFFAOYSA-N 213.038 1.424 0 40 BDAB CC(C)CCNC(=O)c1cc2c([nH]c1=O)CCC2 49543813 LUNVTYIGKDOKMV-UHFFFAOYSA-N 248.326 1.640 0 40 BDAB biogenic C[C@@H](C(=O)NC1CC1)S(=O)(=O)C1CCCC1 76585277 YVYIOLYKOVNVIR-QMMMGPOBSA-N 245.344 1.011 0 40 BDAB CO[C@H](Cc1cccc(Cl)c1)C(=O)O 220986951 DDXXXGODKCBRGP-SECBINFHSA-N 214.648 1.982 0 40 BDAB COc1ccc(-n2cnc3cncnc32)cc1 199808968 FZAYPVHGAHOOQO-UHFFFAOYSA-N 226.239 1.824 0 40 BDAB Cc1oc(CCN)cc1Br 82927059 TWWOPXJQTFWEPM-UHFFFAOYSA-N 204.067 1.852 0 40 BDAB Cc1cc(C)c(N)c(N[C@@H](C)C(=O)O)c1 223776439 JMXWURWAEIDNSC-QMMMGPOBSA-N 208.261 1.771 0 40 BDAB COCc1cc(C)nc(Cl)c1C(N)=O 96191235 GYNLVERAYCNXDR-UHFFFAOYSA-N 214.652 1.289 0 40 BDAB CN1CCC[C@@H](Oc2ccccc2N)C1 96526670 FCZORDGDGCCCRP-SNVBAGLBSA-N 206.289 1.742 0 40 BDAB CSC[C@H](C)CNC(=O)N[C@]1(C)CCOC1 96485130 ZPXMEVQRMIOGFY-MWLCHTKSSA-N 246.376 1.464 0 40 BDAB Cn1ccnc1CSC1CCOCC1 95439486 GEXPIGHSIBSFND-UHFFFAOYSA-N 212.318 1.832 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)N(C)C)CC[C@@H]2O1 96045934 WRXOXBKPLMRYMO-GUBZILKMSA-N 212.293 1.167 0 40 BDAB COc1cc(OC)cc(-c2nnco2)c1 40350694 OUKILQBDRRZIMQ-UHFFFAOYSA-N 206.201 1.754 0 40 BDAB in-vitro Cc1cc(N2CCC(N)CC2)nc(C2CC2)n1 96516957 MIPZPEXCUNGTEA-UHFFFAOYSA-N 232.331 1.590 0 40 BDAB CC[C@](NC(=O)c1cccnc1)(C(N)=O)C(C)C 97237934 GMEXTGOAOZGQGG-CYBMUJFWSA-N 249.314 1.102 0 40 BDAB O=c1[nH]c(-c2ccc(F)cc2)nc2c1CNCC2 96516474 NPBAWMGTVXJEPD-UHFFFAOYSA-N 245.257 1.222 0 40 BDAB Cc1cccc([C@@H](N)[C@H](C)S(C)(=O)=O)c1 96524802 DTDYLUSMEZVZIM-ONGXEEELSA-N 227.329 1.428 0 40 BDAB Cc1cn(C)nc1NCc1ccnn1C(F)F 256055089 ZCVUGPKQYNZCSW-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB COC(=O)c1cn(C)nc1COCC(C)C 575441343 DJDKDGJUFYSUTB-UHFFFAOYSA-N 226.276 1.379 0 40 BDAB C[C@@H](O)CCn1ccc2cnccc2c1=O 883041686 WUVGQOJRTWUBNL-SECBINFHSA-N 218.256 1.167 0 40 BDAB NCc1cn(Cc2ccc(F)c(F)c2)nn1 84015493 GYCRQZNJVQCFHO-UHFFFAOYSA-N 224.214 1.063 0 40 BDAB Cc1ccc(CN2C[C@@H](CN)CC2=O)cc1C 77364363 VJZYBQZJBRDJDD-CYBMUJFWSA-N 232.327 1.611 0 40 BDAB NCC(=O)c1ccccc1OCC(F)F 169800048 GEFDAPXVNODTRG-UHFFFAOYSA-N 215.199 1.472 0 40 BDAB O=C(Nc1cc(O)cc(F)c1)c1cnns1 89764416 IANCPSOQTLLXPI-UHFFFAOYSA-N 239.231 1.635 0 40 BDAB CCCCNc1ccc2nnc(C)n2n1 1579309 AGMRZWHHGFOTHU-UHFFFAOYSA-N 205.265 1.645 0 40 BDAB CCC1(CC)COC(C)(C(=O)O)OC1 5064369 KUXCAIQJTVVMSE-UHFFFAOYSA-N 202.250 1.640 0 40 BDAB O=C(O)c1cccc(N2C(=O)CSC2=O)c1 5214656 XOMLJELVUQORAP-UHFFFAOYSA-N 237.236 1.585 0 40 BDAB CCCCc1c(O)nc(OCC)oc1=O 16639501 BTYCLECPWXEDJG-UHFFFAOYSA-N 213.233 1.482 0 40 BDAB CCOC(=O)C(=O)N1C[C@@H](C)C[C@@H](C)C1 18206183 RSGNJLDJCYZTNT-DTORHVGOSA-N 213.277 1.054 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)C[C@@H]2C=CCC2)C1 19518515 LKMAPZFSIYORAG-MNOVXSKESA-N 237.299 1.666 0 40 BDAB Cc1cccc(O[C@@H]2CN3CCC2CC3)n1 585654468 IHCBKILXVRNKCM-GFCCVEGCSA-N 218.300 1.863 0 40 BDAB CN(C)[C@@H]1CCC[C@H]1Oc1ncc(Cl)cn1 585650764 DTNGKFFZGRDFGT-NXEZZACHSA-N 241.722 1.992 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1F)C1CCOCC1 334140375 FRDISSSFQOVLNU-VHSXEESVSA-N 215.268 1.420 0 40 BDAB C[C@]1(CO)CCC[C@H]1NC(=O)Nc1cccnc1 96434094 ISQZOMGWARGNTE-DGCLKSJQSA-N 249.314 1.754 0 40 BDAB NCC(=O)Nc1ccc(C(F)(F)F)cc1 252346 ROTKCZHLPZGGLC-UHFFFAOYSA-N 218.178 1.603 0 40 BDAB COCCN(Cc1ccco1)C(=O)C1CC1 45417021 IWNKIOXKLXBPAQ-UHFFFAOYSA-N 223.272 1.665 0 40 BDAB CC(C)(C)C(=O)NCCc1ccccn1 40489490 GXAYUAKGAZGTMD-UHFFFAOYSA-N 206.289 1.786 0 40 BDAB CCC1(N)COC(c2ccccc2)OC1 1698698 JHIAKAZJCSUZRH-UHFFFAOYSA-N 207.273 1.840 0 40 BDAB CC(C)(O)[C@H](c1ccccc1)S(=O)(=O)O 2044718 KAKOSAMGMUZFQW-VIFPVBQESA-N 230.285 1.386 0 40 BDAB CC(=O)NC(=O)Nc1sc(=S)n(C)c1C 205943 WHSBLSQUWHEFAG-UHFFFAOYSA-N 245.329 1.793 0 40 BDAB O=C(CSCCO)NC1CCCCC1 6295559 HKFQQNUMHVHTGL-UHFFFAOYSA-N 217.334 1.161 0 40 BDAB COc1nsc2ccc([C@H](C)C(N)=O)cc12 6437416 HMKKAPDOCNACMS-LURJTMIESA-N 236.296 1.894 0 40 BDAB NCCCC(=O)N1CCOc2ccccc21 40835422 PASXPQLYZDCUCS-UHFFFAOYSA-N 220.272 1.151 0 40 BDAB in-vitro CN[C@@H](CN)c1cccc(C(F)(F)F)c1 50269798 FDFWOTYUZMZRFR-VIFPVBQESA-N 218.222 1.925 0 40 BDAB CC(=O)c1cccc(NC(=O)Cn2cccn2)c1 32492753 DACZYAYHHVKJSF-UHFFFAOYSA-N 243.266 1.724 0 40 BDAB O=C(O)c1ccc2nc3n(c2c1)CCC3 32628273 OGSFCEONHCFKSQ-UHFFFAOYSA-N 202.213 1.681 0 40 BDAB in-vitro Cc1oncc1C(=O)Nc1ccc(F)c(N)c1 21965141 JOYDRIZPKCJWSN-UHFFFAOYSA-N 235.218 1.957 0 40 BDAB in-vitro Cc1ccccc1C(=O)C1C(=O)CCC1=O 100675874 BGIGLHZUCFLAJP-UHFFFAOYSA-N 216.236 1.726 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2COC=O 100366275 XMMRUCIFWPOYCZ-KBVBSXBZSA-N 210.273 1.801 0 40 BDAB Cc1cc(C)c(CN2CCN(C)CC2)cc1C=O 23094351 WTPRFYCTSCXCPW-UHFFFAOYSA-N 246.354 1.863 0 40 BDAB COc1cccc(CO[C@H]2CCCNC2)c1 42782989 YCKLYZYEGUYXSY-ZDUSSCGKSA-N 221.300 1.964 0 40 BDAB in-vitro CCCCNC(=O)NC[C@@H]1CCCO1 28225460 PRVHFFGMQNWAGW-VIFPVBQESA-N 200.282 1.265 0 40 BDAB CCC(=O)Nc1ccc(-n2ccnc2)nc1 24901054 JELWELQRZKTXOT-UHFFFAOYSA-N 216.244 1.616 0 40 BDAB CCn1nccc1C(=O)Nc1ccc(C)cn1 27938679 ZPMVZOJYDSSVBO-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB C[C@H]1CCCN(C(=O)CN2CCSCC2)C1 47986949 CSBGWOOPTZDRHW-NSHDSACASA-N 242.388 1.294 0 40 BDAB O=C1CSC(NCc2ccccc2)=N1 3227319 LNJWFHNUQPUHON-UHFFFAOYSA-N 206.270 1.406 0 40 BDAB N[C@@H](CCO)c1ccc(OC(F)(F)F)cc1 44232901 AATVZGIQHXMRID-VIFPVBQESA-N 235.205 1.967 0 40 BDAB N[C@@H](C(=O)O)c1ccc(F)cc1Br 44713516 XPPHZQBPJQGHIS-SSDOTTSWSA-N 248.051 1.673 0 40 BDAB Cn1sc(Nc2ccccc2)nc1=O 29124404 NNTDKMAWVMISLL-UHFFFAOYSA-N 207.258 1.585 0 40 BDAB Cc1cnc(NC(=O)c2cccnc2O)s1 12756039 QNNBIOKRISOJMI-UHFFFAOYSA-N 235.268 1.804 0 40 BDAB Cc1ccccc1CN(C)[C@H](C)C(N)=O 7680796 PKYFCFSMLQNUBO-SNVBAGLBSA-N 206.289 1.301 0 40 BDAB CNCc1cccc(-c2cnn(C)c2)c1 38073086 DCZBXUXERLYQAE-UHFFFAOYSA-N 201.273 1.807 0 40 BDAB COC(=O)c1cnc(NC(=O)[C@@H]2C[C@@H]2C)s1 13006618 HNZOHTZEQGXWSV-NTSWFWBYSA-N 240.284 1.524 0 40 BDAB O=S(=O)(NC[C@@H]1CCCO1)c1cccs1 13323364 WPOGJUDOEQKWOI-QMMMGPOBSA-N 247.341 1.205 0 40 BDAB Cc1cnc(CN2CCc3cncnc3C2)cn1 69518328 DDRQBSXXAVWIQZ-UHFFFAOYSA-N 241.298 1.133 0 40 BDAB Cc1cc(N)c(S(=O)(=O)O)cc1C 5159905 XROQUIUUGKYCQN-UHFFFAOYSA-N 201.247 1.132 0 40 BDAB CCNC(=O)N1CCC(Nc2cccnc2)CC1 65609805 SSIAAIXLIGJEAH-UHFFFAOYSA-N 248.330 1.687 0 40 BDAB Cc1cc(Cl)ccc1OCCCNC(=N)N 69709791 OQGDPDIMKPLZSC-UHFFFAOYSA-N 241.722 1.900 0 40 BDAB O=C1C[C@@H]2CC[C@H](C1)N2Cc1cscn1 82626786 HMNHWOABBINDPM-AOOOYVTPSA-N 222.313 1.839 0 40 BDAB NC[C@@H](c1ccc(F)cc1)N1CCOCC1 19361978 CHWYCUIRUZAFQG-LBPRGKRZSA-N 224.279 1.158 0 40 BDAB in-vitro Cc1cc(C(=O)N2C[C@H](C)OC(C)(C)C2)[nH]n1 71831208 UJAMIDJGTKBUOT-VIFPVBQESA-N 237.303 1.358 0 40 BDAB Cc1noc(C)c1CC(=O)NCc1cccn1C 75352371 IFMDDYJZMQJLRI-UHFFFAOYSA-N 247.298 1.489 0 40 BDAB CC(C)[C@@H](C)N[C@H](C(N)=O)c1ccccc1 96997495 RRYQFYQGWXRKIM-PWSUYJOCSA-N 220.316 1.847 0 40 BDAB CC(C)[C@@H](C)OC(=O)c1ccc(=O)n(C)c1 97016270 CWGUEHGNMYYTTG-SECBINFHSA-N 223.272 1.587 0 40 BDAB Cc1ccccc1[C@@H]1CCN(S(C)(=O)=O)C1 95347322 XMDYPVBFYBJLDJ-LLVKDONJSA-N 239.340 1.744 0 40 BDAB O=C(N[C@H]1C[C@H]1c1ccccc1F)c1cc[nH]n1 78510010 ITDMTWUBJWCWEJ-CABZTGNLSA-N 245.257 1.835 0 40 BDAB O=C(OCc1ccsc1)[C@@H]1COCCO1 78948968 MOKQJAXCHZARKV-VIFPVBQESA-N 228.269 1.207 0 40 BDAB O=C(O)c1ncccc1-c1ccccn1 98180456 FLMXMMORJHQVPB-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CC(C)Nc1nnc(S[C@@H](C)C(N)=O)s1 9913157 PJVHPOAQHGTHSV-YFKPBYRVSA-N 246.361 1.324 0 40 BDAB O=C1[C@@H]2CNC[C@H]2CN1Cc1cccc(F)c1 306143461 YCURCMPDXAEFOD-CMPLNLGQSA-N 234.274 1.004 0 40 BDAB COc1ccc2c(c1)CCC[C@]21COCCN1 306145670 MXMDQXZXLXWSDW-AWEZNQCLSA-N 233.311 1.847 0 40 BDAB COc1ccc(F)cc1-c1nc(OC)n(C)n1 1506426905 KBVZAXYQMNKLDL-UHFFFAOYSA-N 237.234 1.638 0 40 BDAB COCCCNC(=O)c1cc(Cl)ccn1 36923173 JKAIRYBPVQRLJV-UHFFFAOYSA-N 228.679 1.501 0 40 BDAB Cc1nnc2ccc(NC3CCCC3)nn12 32103743 UIKSRKIYBZEYRG-UHFFFAOYSA-N 217.276 1.787 0 40 BDAB NCCC[C@@H](Cc1ccccc1)C(=O)O 39598152 HFKRAQJDTVSWNX-NSHDSACASA-N 207.273 1.669 0 40 BDAB OCCN(Cc1ccc(Cl)nn1)C1CC1 79422382 SDNJEXZIGCHSSG-UHFFFAOYSA-N 227.695 1.087 0 40 BDAB C[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 32090295 UIDUTTRCQOJTAK-NSHDSACASA-N 238.306 1.329 0 40 BDAB CN[C@H](CO)c1ccc(Br)cc1 38121280 ODEUVXRYEADPRF-SECBINFHSA-N 230.105 1.702 0 40 BDAB C[C@H](O)[C@H](C)SCC(=O)NCC1CCC1 79062318 CYAKJBFDMZNGRA-IUCAKERBSA-N 231.361 1.405 0 40 BDAB CC[C@@H](Oc1cc2ccccn2n1)C(=O)O 218299694 JLMDYZUZGUYPDD-SECBINFHSA-N 220.228 1.576 0 40 BDAB c1cc(N2CCCC2)cc(-n2cnnc2)c1 45958184 QVAWBOAEDDSGOC-UHFFFAOYSA-N 214.272 1.868 0 40 BDAB CCNC(=O)Cn1ccc2ccccc21 44448814 OUQHESDAOIBLBL-UHFFFAOYSA-N 202.257 1.777 0 40 BDAB O=C(O)CC[C@H]1Oc2ccccc2NC1=O 49818089 DZGWJTSLAGOSPJ-SECBINFHSA-N 221.212 1.251 0 40 BDAB O=C1C[C@H](c2ccc3c(c2)COC3=O)CCN1 199772832 JLGOOXNUCJSHOZ-SECBINFHSA-N 231.251 1.351 0 40 BDAB c1coc(CN2CCN[C@@H]3CCC[C@@H]32)c1 225715129 MTDIBQMZBJQULT-NEPJUHHUSA-N 206.289 1.606 0 40 BDAB CC(C)(C)C(=O)NCC[C@H](O)C(C)(C)C 75157710 KTWIMSXYSAVIOM-VIFPVBQESA-N 215.337 1.946 0 40 BDAB Cc1csc(NC(=O)n2ccnc2)n1 88121110 XEZPZAPGTKDMFS-UHFFFAOYSA-N 208.246 1.728 0 40 BDAB COC(=O)CCn1ccc(=O)c2ccccc21 43373472 PLKFRMXSOYMSTG-UHFFFAOYSA-N 231.251 1.565 0 40 BDAB biogenic CC[C@H](C(=O)O)N(C)c1ccccc1OC 224996754 ASDHDBWXUVKHOZ-SECBINFHSA-N 223.272 1.995 0 40 BDAB CP(C)(=O)c1ccc(F)c(C(=O)O)c1 238414229 XFSRCFYPSFNCBJ-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB O=C(CC1CC1)N1CC[C@]2(CCOC2)C1 96051064 CDTUCDQBIGBEFZ-LBPRGKRZSA-N 209.289 1.426 0 40 BDAB COC(=O)CC(=O)Nc1cc(F)ccc1F 96783742 GNOXMWWLLRXKQT-UHFFFAOYSA-N 229.182 1.466 0 40 BDAB COc1cc(Cn2cnc(C)c(C)c2=O)ccn1 331079476 NLVZPOCXKQRGBW-UHFFFAOYSA-N 245.282 1.312 0 40 BDAB CC(C)Oc1ccc([C@@H](N)[C@@H](C)O)cc1 95685005 IBBDOYNGGXJKMX-SKDRFNHKSA-N 209.289 1.854 0 40 BDAB Nc1nc2ccc(Cl)nc2n1CC(F)F 242687908 VABASFPBBGEIQL-UHFFFAOYSA-N 232.621 1.932 0 40 BDAB Cc1cc(C(=O)NCC2CC2)n2nccc2n1 257285880 PJHKDVXQSMZJFM-UHFFFAOYSA-N 230.271 1.178 0 40 BDAB CC(C)N[C@@H]1CCN(c2ccc(N)cn2)C1 256052019 LOEVDIIMFACTKM-LLVKDONJSA-N 220.320 1.241 0 40 BDAB COc1ccc(Cn2nc(C)sc2=O)cn1 278757310 QWAWUQCNQMJULZ-UHFFFAOYSA-N 237.284 1.065 0 40 BDAB COC(=O)COc1cccc2cccnc12 20297783 QQOCGTSZDWOXJH-UHFFFAOYSA-N 217.224 1.787 0 40 BDAB COc1ccccc1C[C@H](C(=O)O)N1CCCC1 41303026 ARFGJPBWQKSSTF-GFCCVEGCSA-N 249.310 1.787 0 40 BDAB CN(C)[C@@]1(C(=O)O)CCOc2ccccc21 37357547 RXFJHEHCPOOGLF-LBPRGKRZSA-N 221.256 1.311 0 40 BDAB biogenic,in-vitro NC(=O)c1cc(C2CCNCC2)ccc1F 75869569 QFJNJHCPPZNSLC-UHFFFAOYSA-N 222.263 1.392 0 40 BDAB Cc1cc(C)c(C(=O)NC[C@@H](C)C(=O)O)o1 95425331 HDLPHNFMSMMQDB-SSDOTTSWSA-N 225.244 1.347 0 40 BDAB Cc1cc(I)cnn1 206061982 VXFFKPJERVARTF-UHFFFAOYSA-N 220.013 1.390 0 40 BDAB COc1cc2nc(CCN)[nH]c2cc1OC 11567881 VVEFQSPJSMJVCB-UHFFFAOYSA-N 221.260 1.081 0 40 BDAB C[C@@H](C/C=C/C[C@@H](C)C(=O)O)C(=O)O 144334303 FEOIBFDNHITXQU-ZKMUWOAOSA-N 200.234 1.764 0 40 BDAB biogenic,in-vitro CCN(CCn1ccnn1)c1ccccc1 255189318 PDIUIHUNSVQXIV-UHFFFAOYSA-N 216.288 1.805 0 40 BDAB CC1=CCC[C@H](C)[C@H]1CNCc1nncn1C 133986678 RNVYGBHACZKEJR-RYUDHWBXSA-N 234.347 1.897 0 40 BDAB CONC(=O)c1ccc(F)cc1Cl 12861316 LPPPCCUMRAVQKD-UHFFFAOYSA-N 203.600 1.770 0 40 BDAB Cc1ccc(C)c(NC(=O)CN(C)C)c1 14218167 FURFGBLQCXMNEW-UHFFFAOYSA-N 206.289 1.804 0 40 BDAB Cc1cc2nc(-c3ccccn3)cc(O)n2n1 19130112 NMTWANNNUSEJPB-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB Cc1csc(NC(=O)[C@@H](N)C(C)C)n1 19436353 PNHHQOFRTZAMGX-ZETCQYMHSA-N 213.306 1.373 0 40 BDAB CCOCCCNC(=O)c1cnc(C)nc1C 19937102 IPJRCFQKOBWOLD-UHFFFAOYSA-N 237.303 1.250 0 40 BDAB CCC(=O)NC[C@@H]1COc2ccccc2C1 28072499 LOYHJLZRVGNXJE-SNVBAGLBSA-N 219.284 1.764 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)c1ccccc1 31391146 NTRQVBLBMWRHKU-NSHDSACASA-N 229.283 1.702 0 40 BDAB COC[C@@H](C)NS(=O)(=O)c1cccc(F)c1 33048022 JVCQMVJDAXQMLU-MRVPVSSYSA-N 247.291 1.139 0 40 BDAB CCOC(=O)[C@H]1CCc2ccc(O)cc2O1 38221479 KPXZTRUTSLXORO-SNVBAGLBSA-N 222.240 1.649 0 40 BDAB in-vitro Nc1ccc(-c2n[nH]c(Cn3ccnc3)n2)cc1 40176260 VLKYJYPLEUCGPY-UHFFFAOYSA-N 240.270 1.299 0 40 BDAB Cn1cc(C(=O)Nc2cccc(O)c2)cn1 20216234 RSNKIOBJACUXAZ-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB in-vitro CCOC(=O)Nc1ccccc1C(=O)O 116391 GMFRUUXHDGHBJF-UHFFFAOYSA-N 209.201 1.953 0 40 BDAB CCC(=O)Nc1c(C(N)=O)oc2ccccc12 380718 HGKMUPQEYVFOFN-UHFFFAOYSA-N 232.239 1.880 0 40 BDAB CCCCCNC(=O)N[C@H](C(=O)O)C(C)C 2430212 MZFZPEUCHJRRKK-VIFPVBQESA-N 230.308 1.585 0 40 BDAB CSc1nc2nc(N)[nH]c(=S)c2[nH]1 1652027 BWRFOQZDNNFNMK-UHFFFAOYSA-N 213.291 1.320 0 40 BDAB CC(=O)NCCc1ccc2c(c1)OCO2 1563254 YLXWMBZTWMBKAH-UHFFFAOYSA-N 207.229 1.094 0 40 BDAB O=C(O)[C@@H]1Cc2cc(Br)ccc2O1 40541906 MWNCCBAITNRTSN-QMMMGPOBSA-N 243.056 1.837 0 40 BDAB O=C(NCCc1cn2c(n1)CCCC2)C1CCC1 69456020 UEROQGVRHQAEEL-UHFFFAOYSA-N 247.342 1.678 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)N1CCCCC1 3627749 IZPOHNAFLAXBCQ-CYBMUJFWSA-N 232.327 1.569 0 40 BDAB Nc1ccc(-c2c[nH]c(=S)nc2N)cc1 6079893 PMMKWSCLDMSILH-UHFFFAOYSA-N 218.285 1.971 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(F)cc1 6321916 MAQJRHOAYGDRKD-VXGBXAGGSA-N 237.274 1.859 0 40 BDAB Cc1[nH]c2nc(-c3ccncc3)nn2c(=O)c1C 10338617 ZWQTZTMYQJVVHO-UHFFFAOYSA-N 241.254 1.096 0 40 BDAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1 11754384 GHPBLQMIVDJABJ-LBPRGKRZSA-N 218.300 1.397 0 40 BDAB O=C(CCC1CCCC1)N1CCC[C@H](O)C1 32720037 ZDYDYDNRHYWBRN-LBPRGKRZSA-N 225.332 1.940 0 40 BDAB O=C(O)[C@@H]1CS[C@H](c2c[nH]c3ccccc23)N1 59066237 WUEBKLMRCKZPFG-WDEREUQCSA-N 248.307 1.956 0 40 BDAB in-vitro Cc1nnnn1Cc1ccc(Cl)cc1 59488310 BDFPYQLEJBCQTE-UHFFFAOYSA-N 208.652 1.683 0 40 BDAB CC[C@H](C)C(=O)N=c1[nH]c2ccccc2[nH]1 22461328 MDYOSPUZIZZDCN-QMMMGPOBSA-N 217.272 1.969 0 40 BDAB CCOC(=O)C[C@H]1C(=O)Oc2ccc(O)cc21 104147268 KGRUMPKMFFIJIQ-SECBINFHSA-N 236.223 1.348 0 40 BDAB COc1ccc(C(=O)N2CCNC[C@H]2C)cc1 54370288 DWEBWKFKBHWWQM-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB C[C@H](NC(=O)c1ccn(C)n1)[C@H]1C[C@@H]2CC[C@@H]1C2 101528053 ANPHWNBZBUNESB-IRCOFANPSA-N 247.342 1.975 0 40 BDAB C[C@@H]1COCCN1C(=O)c1ccccc1F 37500428 LJDHZDFTULMVEQ-SECBINFHSA-N 223.247 1.687 0 40 BDAB OCCNCc1cccc(C(F)(F)F)c1 20044266 DNYNHDFVNVLJLF-UHFFFAOYSA-N 219.206 1.787 0 40 BDAB COc1cccc(OC)c1C(=O)NC1CC1 1466499 VEERILDNWZVOPH-UHFFFAOYSA-N 221.256 1.596 0 40 BDAB CCC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 67800981 ZWSZUPSKOFVBGU-SECBINFHSA-N 242.319 1.522 0 40 BDAB O=c1cc(-c2ccncc2)[nH]c(=S)[nH]1 26420766 RQTQZVFHWWTISL-UHFFFAOYSA-N 205.242 1.494 0 40 BDAB in-vitro O=C(NCCc1cccs1)c1ccc(O)nn1 27389679 HNQYEUKARZINOG-UHFFFAOYSA-N 249.295 1.216 0 40 BDAB C[C@H](C(=O)NCCC1=CCCCC1)n1cncn1 27579176 IQYBUYRKNZFCOP-LLVKDONJSA-N 248.330 1.846 0 40 BDAB Cc1nc2ccccc2c(=O)n1[C@@H](C)C(=O)O 10151856 VLQZTHQZSBGXIJ-ZETCQYMHSA-N 232.239 1.351 0 40 BDAB C[C@@H](C(=O)NC1CC1)N(C)Cc1ccco1 58214746 RIACAZMVWPERID-VIFPVBQESA-N 222.288 1.379 0 40 BDAB Cc1cc2cc(C=O)c3nnnn3c2cc1C 13471158 XRNDNFGZLUXZFL-UHFFFAOYSA-N 226.239 1.707 0 40 BDAB in-vitro CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC1=O 4026030 ZRLVJNQOEORYIS-XKNYDFJKSA-N 226.320 1.062 0 40 BDAB biogenic CCOCCCN1CC[C@@H](N)[C@H](C)C1 49709327 AMSJCLFYWQBSTK-GHMZBOCLSA-N 200.326 1.082 0 40 BDAB in-vitro O[C@@H]1CCN(c2nccc(C(F)(F)F)n2)C1 81587331 WFXUDSVKJGWODL-ZCFIWIBFSA-N 233.193 1.066 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)N[C@H](C)C2)cn1 70075984 NPGIXBYVPUPUHW-PHIMTYICSA-N 233.315 1.212 0 40 BDAB CCn1nc(C)c(CN2CC[C@@H](N)C2)c1C 307969361 ZRVRWUJAECTTAW-LLVKDONJSA-N 222.336 1.053 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)o1 6729623 HFSFJJRTXRDTHM-VHSXEESVSA-N 223.272 1.885 0 40 BDAB Cc1cc(C(=O)NCc2ccccn2)on1 6738082 LSBAYUUJGODZCC-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cccn2C)[C@@H]1CN 70176534 YTWKEDSVXWKYIB-ZYHUDNBSSA-N 235.331 1.225 0 40 BDAB CCc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1 409379682 YIUZISCROFOTRU-NSHDSACASA-N 242.282 1.425 0 40 BDAB CC(C)(N)c1nc2c(c(=O)[nH]1)CCCCC2 71002809 LBSXTLLNBVQLPY-UHFFFAOYSA-N 221.304 1.233 0 40 BDAB Nc1nonc1NC(=O)c1ccccc1Cl 20136161 ICGCGKPAKSVLDO-UHFFFAOYSA-N 238.634 1.558 0 40 BDAB N=C(N)c1ccc(OCc2ccncc2)cc1 19484524 YVUSMFGKKWFQPU-UHFFFAOYSA-N 227.267 1.945 0 40 BDAB in-vitro CN(C)CCN1Cc2cccc(N)c2C1 19936724 MZGYFDVOLDFIHM-UHFFFAOYSA-N 205.305 1.146 0 40 BDAB in-vitro Cn1c(-c2ccccc2)cc(C(=O)O)nc1=O 19702638 ZPKRSBLFSOBVTJ-UHFFFAOYSA-N 230.223 1.146 0 40 BDAB COC(=O)CCCSc1nnc(N)s1 9695030 GPVIKNOAAASVSO-UHFFFAOYSA-N 233.318 1.166 0 40 BDAB CCSc1ccc(N[C@@H](CC)C(N)=O)cn1 72281418 KYBRPEFIPFVRJA-VIFPVBQESA-N 239.344 1.869 0 40 BDAB CCOCCC(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C 76091474 ZJOIZBAMZWMDJN-ZWNOBZJWSA-N 243.347 1.733 0 40 BDAB Cc1cccc([C@@H](C)S(=O)(=O)CCO)c1 84210671 ZAWDEAJYRLGNDU-SNVBAGLBSA-N 228.313 1.463 0 40 BDAB Nc1ccc(C(=O)O)nc1N1CCCCC1 64864675 HUKGVLWSTNHQDO-UHFFFAOYSA-N 221.260 1.352 0 40 BDAB CC[C@H](C)[C@H](NC(=O)NCC(C)C)C(=O)O 6358392 TYDFZSIYTRNVEN-IUCAKERBSA-N 230.308 1.441 0 40 BDAB biogenic CCOC(=O)C1(S(=O)(=O)CC)CCCC1 217923426 JSWSXHUUMGCOOA-UHFFFAOYSA-N 234.317 1.297 0 40 BDAB Cc1ccc(C[C@@H]2NCCC[C@@H]2O)cc1 76639818 VAZFVGOKFGFLFM-STQMWFEESA-N 205.301 1.650 0 40 BDAB Cc1cc(Cl)ccc1OCC(=O)NCN 71195814 MELVSPBTKPKZGB-UHFFFAOYSA-N 228.679 1.060 0 40 BDAB CCNC[C@H](O)c1ncccc1Br 217529866 AZZDBMOKRAXVJB-QMMMGPOBSA-N 245.120 1.487 0 40 BDAB CCOC(=O)CCNCCN1CCCCC1 47219005 MUHJIWRBFQKCLN-UHFFFAOYSA-N 228.336 1.015 0 40 BDAB CC(C)(C)OC(=O)Nc1ncccc1CCO 228907681 LVSZZEJVTMQXCS-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB C[C@@H]1SCCN(C(=O)[C@@H]2CCOC2)[C@H]1C 89920015 YZHOBXXLBHVWSO-LPEHRKFASA-N 229.345 1.375 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)Cn2ccccc2=O)C1 45205350 HXKCEYCCDXNCJA-VXGBXAGGSA-N 248.326 1.543 0 40 BDAB CCNC(=O)CCc1nc(-c2cccnc2)no1 49088650 YZNQDYHQBCBARN-UHFFFAOYSA-N 246.270 1.200 0 40 BDAB O=C(CCN1CCCCCC1)NC1CC1 45734823 HMVNANWOCJENMJ-UHFFFAOYSA-N 210.321 1.531 0 40 BDAB O=C(O)Cc1ccncc1Br 82969689 ZUJPGXQSUZZIKX-UHFFFAOYSA-N 216.034 1.471 0 40 BDAB CCC(=O)N1CCOc2ccc(F)cc2C1 336059095 LTKDIJRKCRGPTE-UHFFFAOYSA-N 223.247 1.957 0 40 BDAB NCC(=O)c1cccc(C(F)(F)F)c1 96023947 DVMAOBMOGUURBU-UHFFFAOYSA-N 203.163 1.847 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1ccccc1 96519372 SPTCNSJLXYHZRT-ONGXEEELSA-N 228.313 1.543 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1COCCC1=O 95829669 IVXFXTPGIXURKS-BDAKNGLRSA-N 243.303 1.505 0 40 BDAB Nc1ccc(OC[C@H]2CC2(F)F)nc1 96515606 VSJXESHGOXXDDI-ZCFIWIBFSA-N 200.188 1.698 0 40 BDAB CCOc1c(C)cccc1CNC[C@H](C)O 95094844 KCDOGHSXBWHCTO-NSHDSACASA-N 223.316 1.864 0 40 BDAB Cc1cc(N(C)[C@@H](C)c2cnn(C)c2)ncn1 96494576 RCHFVHCNWOGVRO-JTQLQIEISA-N 231.303 1.716 0 40 BDAB CCS(=O)(=O)Cc1ccc(N)cc1C 96532781 HQSNTQWJJSMAET-UHFFFAOYSA-N 213.302 1.512 0 40 BDAB CO/C=C(\F)C(=O)Nc1ccccc1N 96171719 VBTHLAIPNGPICZ-SREVYHEPSA-N 210.208 1.665 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1ccccc1F 96526053 YWGPLMYVTSKHSR-UWVGGRQHSA-N 208.236 1.056 0 40 BDAB Cn1cc(N)c(O[C@H]2CC[C@@H]3C=CC=C[C@H]23)n1 95836654 MILYOLUIEFOGPH-NHCYSSNCSA-N 231.299 1.902 0 40 BDAB Cn1cnc([C@H](N)Cc2ccccc2)n1 95534940 YZJXSOVAWZSKDY-SNVBAGLBSA-N 202.261 1.058 0 40 BDAB CCOc1cncc(N2CC[C@@]3(CCOC3)C2)n1 96480609 CWNUQBHRELHOOY-CYBMUJFWSA-N 249.314 1.492 0 40 BDAB CNC[C@H]1C[C@H]1CN1CCc2ccccc21 96509392 YIRZXPHYFPJYHG-OLZOCXBDSA-N 216.328 1.905 0 40 BDAB O=C(O)[C@@H]1C(=O)OC[C@@H]1c1ccccc1F 242701944 WUDIKIOWOMDUJV-VXNVDRBHSA-N 224.187 1.167 0 40 BDAB CC(C)[C@@H]1C[C@H]1C(=O)N(C)[C@H]1CCCNC1 242548692 LTOJGMARRMZDEK-SDDRHHMPSA-N 224.348 1.489 0 40 BDAB COc1ncccc1N1CCC(=O)CC1 256052858 OYHYLBXYLUTHPF-UHFFFAOYSA-N 206.245 1.260 0 40 BDAB CN1Cc2c(cc3c(c2Cl)OCO3)[C@H](O)C1 261828271 INNVKGALMDRDKL-MRVPVSSYSA-N 241.674 1.548 0 40 BDAB CONC(=O)N1CC[C@@H]1c1ccccc1 50097819 LELBUDIMAWKDAO-SNVBAGLBSA-N 206.245 1.704 0 40 BDAB Cc1nn(C)cc1-c1cnc2c(c1)CCO2 649442466 PQFBODOABVAARE-UHFFFAOYSA-N 215.256 1.725 0 40 BDAB CCOC(=O)C(=O)CC(=O)[C@H]1CC[C@H]1C 575423836 RRFGTNZIJWHJJN-SFYZADRCSA-N 212.245 1.124 0 40 BDAB NCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1 83943979 LQFQVFJDZJNEIA-NSHDSACASA-N 236.290 1.175 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](N)CO1 306577640 LNDOWOBPMADBFD-BDAKNGLRSA-N 230.308 1.017 0 40 BDAB COc1ccc([C@H]2NN=C3NC(=O)S[C@@H]32)cc1 5513934 NQVPTRDENBMXIQ-RKDXNWHRSA-N 249.295 1.478 0 40 BDAB CC(C)c1ccc(S(=O)(=O)CCN)cc1 11896408 WNGAWYIAWGDANL-UHFFFAOYSA-N 227.329 1.542 0 40 BDAB CCCSc1nc2[nH]ncc2c(=O)[nH]1 13116799 CNXWMVZWQIUZRK-UHFFFAOYSA-N 210.262 1.148 0 40 BDAB CCNC(=O)Nc1ncc2c(n1)C[C@H](C)CC2=O 13636103 RZRWGEAUXFCPAV-ZETCQYMHSA-N 248.286 1.383 0 40 BDAB CC[C@@H](C)[C@@H](N)C(=O)N1CCCCCC1 19502834 YRLGNCQASLTTNG-GHMZBOCLSA-N 212.337 1.762 0 40 BDAB N=c1nc(N2CCCCC2)[nH]c2ncccc12 19819629 FNULSRNCUMPVEM-UHFFFAOYSA-N 229.287 1.428 0 40 BDAB COC(=O)/C=C/CP(=O)(OC)OC 2510110 PESRINKNQQZURC-SNAWJCMRSA-N 208.150 1.202 0 40 BDAB in-vitro COc1ccccc1N1CCN(C)CC1 33994159 ZYXMVSPWOATGIW-UHFFFAOYSA-N 206.289 1.447 0 40 BDAB CCNC(=O)COc1ccccc1OC 5456367 YXUMNSCHOVYNBY-UHFFFAOYSA-N 209.245 1.210 0 40 BDAB CCOC(=O)[C@H](C)N1CCS[C@H](C)CC1 249041278 NEROHGVBNVQVJF-ZJUUUORDSA-N 231.361 1.765 0 40 BDAB O[C@@H]1CC[C@@H]1Nc1ncnc2cc(F)ccc12 585297792 KLAAOPHNRYHKNU-GXSJLCMTSA-N 233.246 1.704 0 40 BDAB O=C(Cn1nnc2ccccc21)C1CC1 76538 FSKWTFJYVNPIJB-UHFFFAOYSA-N 201.229 1.410 0 40 BDAB Cc1noc(-c2ccnc(N3CC[C@H](O)C3)c2)n1 70458121 NHRZDRYHDVNCMZ-JTQLQIEISA-N 246.270 1.011 0 40 BDAB NNc1nc2cc3c(cc2s1)OCO3 2455683 ZSONHIXYJXUJPN-UHFFFAOYSA-N 209.230 1.311 0 40 BDAB C[C@H]1CN(Cc2nc(C(C)(C)C)no2)CCO1 40496247 MOZOJRIZZBOCOR-VIFPVBQESA-N 239.319 1.588 0 40 BDAB Nc1c(Cl)ncnc1N[C@@H]1CCC[C@H]1O 1671380 UFNUMDHKUSSWTG-PHDIDXHHSA-N 228.683 1.038 0 40 BDAB CCCCCC(=O)OCCOCCOC 1693681 MXGWYWUAUONVSR-UHFFFAOYSA-N 218.293 1.773 0 40 BDAB CNC[C@H](O)c1cn(C)c2ccccc12 1843268 XJRPLWKYLPMRIN-LBPRGKRZSA-N 204.273 1.431 0 40 BDAB C[C@@H](SCc1ccccc1)[C@@H](N)C(=O)O 1868716 LFDBFDNFEXIDJQ-PSASIEDQSA-N 225.313 1.720 0 40 BDAB O=C1C[C@H]2Sc3ccccc3N=C2N1CCO 59682009 MPTCEVNFYCTGMT-SNVBAGLBSA-N 248.307 1.416 0 40 BDAB CCOC(=O)C[C@@H]1CC(=O)OC1(C)C 341080 DNPOJFXBIFGBPW-SSDOTTSWSA-N 200.234 1.281 0 40 BDAB CN(CCCC(=O)O)C(=O)c1cccc(F)c1 36923225 ZEDIKEUJTWFPGO-UHFFFAOYSA-N 239.246 1.763 0 40 BDAB Cc1c(C(=O)NCc2ccccn2)cnn1C 29517149 ABQFFPZCAAFZSI-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB CC(C)(C)NC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 46115090 JCQJKFAYDOFERZ-SNVBAGLBSA-N 238.331 1.160 0 40 BDAB O=C(NCc1cccnc1)C1CCCC1 483220 VAQBAQQPCKTLQG-UHFFFAOYSA-N 204.273 1.888 0 40 BDAB Cc1cc(CNC(=O)[C@@H]2CCCN2)ccc1F 32904053 BNMQRPHAHZZLKG-LBPRGKRZSA-N 236.290 1.502 0 40 BDAB S=C(NNc1ccccc1)NC1CC1 7558179 FUQNEFPMHPRKKF-UHFFFAOYSA-N 207.302 1.640 0 40 BDAB COc1ccc(OC)c(-c2ccc(NN)nn2)c1 50194221 LHLIHBWYBPVAPU-UHFFFAOYSA-N 246.270 1.446 0 40 BDAB Cc1noc(CC(=O)O)c1Br 26506476 BHNZMVXXQQTQFK-UHFFFAOYSA-N 220.022 1.373 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)[C@@H]1C[C@H]2CC[C@H]1C2 103150842 CDJVJVQZLRKDHG-ZPFDUUQYSA-N 247.342 1.975 0 40 BDAB Cc1ccc2c(c1)/C(=C/C(N)=O)NC(C)(C)C2 105361360 IMQLSAGDHNMZOC-GHXNOFRVSA-N 230.311 1.746 0 40 BDAB CC(C)(CO)NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 105700593 SFBKOZDRWCJNMT-LPEHRKFASA-N 242.388 1.410 0 40 BDAB CCOC(=O)[C@@H]1CNc2cc(C)ccc2O1 34431747 XWBIKKKQPPGDEW-NSHDSACASA-N 221.256 1.731 0 40 BDAB O=C1c2sccc2[C@H]2[C@H]1N2C(=O)C(F)(F)F 100916304 RTACILGCSSMOSM-DEUXMRQTSA-N 247.197 1.759 0 40 BDAB COc1cccc(-c2ccc(=O)[nH]n2)c1 26420356 UOQOBALQFJEZHU-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB CC(C)c1noc(-c2ccc(NN)nc2)n1 57352082 DPBHTYMERCRHSS-UHFFFAOYSA-N 219.248 1.541 0 40 BDAB Cc1cc(O)c(=O)n(-c2ccccc2)c1 21981324 YQWKULMIIVZAOS-UHFFFAOYSA-N 201.225 1.852 0 40 BDAB in-vitro O=C(O)CCCCCNC(=O)c1cccnc1 1814786 ALBSCFOQDIEZGC-UHFFFAOYSA-N 236.271 1.456 0 40 BDAB biogenic COC[C@@H](C)CNc1nc(C)cc(C)n1 44477253 CVSKNJXRVOICLQ-QMMMGPOBSA-N 209.293 1.788 0 40 BDAB O=C(c1cc(C2CC2)on1)N1CCSCC1 61960452 WLEMZOGAKAUECU-UHFFFAOYSA-N 238.312 1.741 0 40 BDAB CCO[C@@H](C)C(=O)NCc1ccc(OC)nc1 58162753 HAWPSGBDWQTUGG-VIFPVBQESA-N 238.287 1.131 0 40 BDAB CN(C)C1CCN(c2ccc(N)nc2)CC1 36191157 YWYMTHVANRCKHF-UHFFFAOYSA-N 220.320 1.194 0 40 BDAB in-vitro C[C@H](C(=O)N(C)Cc1ccco1)n1cncn1 44910920 XCQUUIVASKODQB-SECBINFHSA-N 234.259 1.091 0 40 BDAB COC[C@@H](C)NC(=O)CC[C@H]1CCCO1 58311850 VFNILZLSSNOXDX-NXEZZACHSA-N 215.293 1.097 0 40 BDAB CS(=O)(=O)CCC(=O)Nc1ccccc1F 45095711 IKKKVRIBZJNCIT-UHFFFAOYSA-N 245.275 1.199 0 40 BDAB O=C(O)[C@@H](c1ccccc1)N1CCC(O)CC1 21795123 ZJDTZMAMQPBQMM-GFCCVEGCSA-N 235.283 1.269 0 40 BDAB CC[C@H](CO)NC(=O)Nc1ccc(F)cc1F 13001344 WAWGFRMHKAXLKJ-MRVPVSSYSA-N 244.241 1.857 0 40 BDAB O=C([C@@H]1C[C@@H]1c1cccc(F)c1)N1CCNCC1 38478384 FDIWYIFTXYRORN-CHWSQXEVSA-N 248.301 1.361 0 40 BDAB C[C@]1(c2cc(F)ccc2F)NC(=O)NC1=O 4205623 BDTLPGKPKUCRQK-SNVBAGLBSA-N 226.182 1.019 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)Cn1cnc2ccccc21 5199030 ARGNHFMJXLRCJR-SNVBAGLBSA-N 231.299 1.951 0 40 BDAB COc1ccc(NC(=O)Nc2nc[nH]n2)cc1 18194381 ZWTVCEOZNYIYCN-UHFFFAOYSA-N 233.231 1.457 0 40 BDAB c1ccc2c(c1)c(N1CCCC1)nn1cnnc21 6823562 MDEYSBRWJROTDZ-UHFFFAOYSA-N 239.282 1.878 0 40 BDAB COC(=O)C[C@@H](C)NC(=O)c1cccs1 71809855 VIGHHQLGBHJXDL-SSDOTTSWSA-N 227.285 1.430 0 40 BDAB O=C(NCc1ccco1)c1n[nH]c2c1CCCC2 8971395 XOIDCLPUUJKHDR-UHFFFAOYSA-N 245.282 1.812 0 40 BDAB C[C@H](c1cccs1)S(=O)(=O)CCO 83026238 NJRPEKQFJGPVQK-SSDOTTSWSA-N 220.315 1.216 0 40 BDAB Cc1cc(O)n2nc(C)c(Br)c2n1 71475426 BCIATWHQRZSBLW-UHFFFAOYSA-N 242.076 1.814 0 40 BDAB COC(=O)[C@H]1C[C@@H](C2CCCCC2)CN1 71790829 DWPWUTVKBYXVLI-GHMZBOCLSA-N 211.305 1.718 0 40 BDAB in-vitro CCOC(=O)c1cc(NC(=O)C2CC2)c[nH]1 76089250 YTODBYHDROMIHJ-UHFFFAOYSA-N 222.244 1.540 0 40 BDAB C[C@H]1CN(C(=O)N[C@@H]2CCC[C@@H]2C)C[C@@H](C)O1 78519914 YPOIGPYCGQRJKZ-NNYUYHANSA-N 240.347 1.994 0 40 BDAB CO[C@]1(C)C[C@H](NC(=O)[C@@H]2CCCN2)C1(C)C 72511801 ZCYGXJQQPATVKV-OUJBWJOFSA-N 240.347 1.058 0 40 BDAB CCC(C)(C)C(=O)N1C[C@@H](C)[C@@H](N(C)C)C1 78895318 JLGVYENMQWORNN-MNOVXSKESA-N 226.364 1.831 0 40 BDAB Cn1cc(CCOC(=O)c2ccco2)cn1 95397435 SPHURJMDSKISRN-UHFFFAOYSA-N 220.228 1.413 0 40 BDAB CCn1ccc(=O)c(NC(=O)[C@H]2C[C@@H]2C)c1 95451128 CACPLMWSCNQQHF-IUCAKERBSA-N 220.272 1.463 0 40 BDAB CCc1ccc(C(=O)O[C@H]2CCCNC2=O)o1 95425610 FZGOYRKVKYNCLX-VIFPVBQESA-N 237.255 1.277 0 40 BDAB Cc1ccc(C(=O)N[C@@](C)(CO)C2CC2)cc1 95443420 WGBZTSAXPIYODI-AWEZNQCLSA-N 233.311 1.886 0 40 BDAB Cc1cc2c(NCC3(CCO)CC3)nccn2n1 97818705 ASLLWHHZYLZADS-UHFFFAOYSA-N 246.314 1.612 0 40 BDAB CCOC(=O)c1ncc(Br)n1C 88190158 NRQBXTSPABSYFV-UHFFFAOYSA-N 233.065 1.359 0 40 BDAB CCOC(=O)c1sc(-n2cccn2)nc1C 98071521 QIEQTJFJYQVLIU-UHFFFAOYSA-N 237.284 1.814 0 40 BDAB CC(C)(CNS(C)(=O)=O)c1cccs1 74850983 OIAMGWDHMRVUDY-UHFFFAOYSA-N 233.358 1.575 0 40 BDAB CCc1nc(C)cnc1[C@@H](C)OC(C)=O 22046956 WZCFNNCLFJHBNE-MRVPVSSYSA-N 208.261 1.972 0 40 BDAB in-vitro COc1cccc(C(F)(F)F)c1C(N)=O 34433802 MZFOBLLYEOLSJA-UHFFFAOYSA-N 219.162 1.813 0 40 BDAB C[C@H]1CN(C(=O)C2CCCCC2)CCO1 32865136 FLIIFRIXMDJNNH-JTQLQIEISA-N 211.305 1.814 0 40 BDAB Cn1ncc(-c2ccno2)c1-c1nnc(N)s1 408717655 MWRHDRZHDCJRCA-UHFFFAOYSA-N 248.271 1.176 0 40 BDAB COc1cccc(N[C@H]2CCC[C@@H]2N)c1 218876179 PIYNVKHKNJOAOO-RYUDHWBXSA-N 206.289 1.987 0 40 BDAB CCOc1nc(N)ccc1Br 79006832 UZGNQKUQKDVLJJ-UHFFFAOYSA-N 217.066 1.825 0 40 BDAB COC(=O)c1conc1[C@@H](O)c1ccccc1 504242595 XQVBQLAPSFEJBQ-NSHDSACASA-N 233.223 1.543 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(N)cc1 217668999 JSOMRGBZMHYPNK-VXGBXAGGSA-N 234.299 1.087 0 40 BDAB O=C(O)c1nonc1OCc1ccccc1 74077689 JXULQGNKFYMSJX-UHFFFAOYSA-N 220.184 1.347 0 40 BDAB COC(=O)[C@@H](Cc1ccccc1)N1CCOCC1 31938698 ZVYNTCODVAZAST-CYBMUJFWSA-N 249.310 1.103 0 40 BDAB OCCCc1ccc(O)c2ncccc12 72207037 YRMGSAUKZHGBTA-UHFFFAOYSA-N 203.241 1.865 0 40 BDAB CCCNS(=O)(=O)c1cc(F)cc(F)c1 37022152 OTBXSINYECVGTG-UHFFFAOYSA-N 235.255 1.653 0 40 BDAB O=C(O)[C@H]1CN(c2cccc(Cl)c2)CCO1 72343746 XQWDZFJPSHLHAK-SNVBAGLBSA-N 241.674 1.630 0 40 BDAB COC(=O)[C@@H]1[C@H]2CC[C@@]1(C(=O)OC)C2(C)C 218261690 LIDAMWABDWTFGS-RGNHYFCHSA-N 226.272 1.385 0 40 BDAB CCOC(=O)[C@@H](N)[C@@](C)(CC)N(CC)CC 72210568 XYINXNDVJREPAP-ZYHUDNBSSA-N 230.352 1.387 0 40 BDAB CCN(CCO)[C@H]1CCCC[C@@H]1N(C)C 79405993 OYDNNWKIHWGQAS-RYUDHWBXSA-N 214.353 1.173 0 40 BDAB CCCS(=O)(=O)NNc1ccccc1 45929350 OOKLMNMSMVSTLY-UHFFFAOYSA-N 214.290 1.343 0 40 BDAB COc1cc(N)ccc1[C@H]1CCNC(=O)C1 199777359 JSLCROMMLYOBCR-QMMMGPOBSA-N 220.272 1.271 0 40 BDAB O=C(O)[C@@H]1C[C@@H](C(F)(F)F)Cn2ccnc21 521401268 ISEMOGUSFGHRTP-PHDIDXHHSA-N 234.177 1.634 0 40 BDAB O=C1COc2cccc(Br)c2C1 49588527 DQEZEDNXYWWKJS-UHFFFAOYSA-N 227.057 1.953 0 40 BDAB O=C(NCC[C@H](O)c1ccccc1)C1CC1 85436416 SNNZGGFZPPWZTB-LBPRGKRZSA-N 219.284 1.636 0 40 BDAB COc1cc(C(N)=S)ccc1Cl 83343706 PVQWJGOFAYCZAN-UHFFFAOYSA-N 201.678 1.983 0 40 BDAB O=C1CN(C(=O)C2CC=CC2)c2ccccc2N1 85160120 LHFUFTUJPPFODL-UHFFFAOYSA-N 242.278 1.938 0 40 BDAB Cc1ccc(Br)c(=O)n1C 85398639 SUTSWKNXVOAVMZ-UHFFFAOYSA-N 202.051 1.456 0 40 BDAB CSc1nsc(NC(=O)N[C@@H]2C[C@H]2C)n1 96475962 PJSNNPFWYBUFLX-RFZPGFLSSA-N 244.345 1.790 0 40 BDAB CCc1ccc(O)c(NC(=O)[C@H]2CCOC2)c1 98016170 WTLHCOSDUQIFDE-JTQLQIEISA-N 235.283 1.930 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3cccn3C)C[C@H]2O1 96062540 CDNPTBVINFGMMJ-GMXVVIOVSA-N 248.326 1.665 0 40 BDAB O=C(CC1CC1)N1CC[C@@H](c2ncon2)C1 238892308 QSODMTGEJFOUQM-SECBINFHSA-N 221.260 1.186 0 40 BDAB CCOC[C@@H]1CN(CC2CC2)Cc2cn(C)nc21 96059848 DBQLZFFUHHPVPM-ZDUSSCGKSA-N 249.358 1.766 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1ccccc1C 96524842 FWCANCDIXGABLX-ZYHUDNBSSA-N 241.356 1.818 0 40 BDAB C[C@H](N)c1ccc(-c2cccnc2)nc1O 253536635 ZFTKRKRRTAGGAK-QMMMGPOBSA-N 215.256 1.869 0 40 BDAB CN1CCC[C@@H]1c1ccnc2nccn12 257325992 WVHZAVDZASMQMQ-SECBINFHSA-N 202.261 1.496 0 40 BDAB CCc1nc(CN(CC(N)=O)C(C)C)cs1 42628304 XCQGDWGCHTXVFZ-UHFFFAOYSA-N 241.360 1.401 0 40 BDAB Cc1cnc([C@H]2CCCN(CCO)C2)s1 257308734 TXXHINSEFSOTKR-JTQLQIEISA-N 226.345 1.623 0 40 BDAB NCC(=O)c1cc(Br)ccc1F 83255734 UOVCLYLOJJUURQ-UHFFFAOYSA-N 232.052 1.730 0 40 BDAB C[C@H]1CCC[C@@H]1N(CCS(C)(=O)=O)C1CC1 95457134 VLKWLIZUPIGMJR-JQWIXIFHSA-N 245.388 1.684 0 40 BDAB Cc1nc(N(C)C)nc(C)c1NC(=O)C1CC1 96098538 AEOSDYRJUREFQQ-UHFFFAOYSA-N 234.303 1.508 0 40 BDAB O=C(CC1CC1)Nc1cnn([C@H]2CCOC2)c1 96123187 DPEOBJQMUKHYJF-NSHDSACASA-N 235.287 1.583 0 40 BDAB Cn1cccc(C(=O)Nc2cccnc2)c1=O 170222292 CMVCUSILUJTXGF-UHFFFAOYSA-N 229.239 1.033 0 40 BDAB Cc1noc(C)c1C(=O)N1Cc2cccnc2C1 576032076 IENNXXVOWPIFFD-UHFFFAOYSA-N 243.266 1.842 0 40 BDAB CCC(=O)N1CCC(Oc2ncc(C)cn2)CC1 655258601 GZZMAIXYVMNJPQ-UHFFFAOYSA-N 249.314 1.565 0 40 BDAB Cn1cc(CNCC[C@@H]2CCCO2)cn1 38054776 GGDISLNOESKPGQ-NSHDSACASA-N 209.293 1.079 0 40 BDAB O=C(Cn1cccn1)N1Cc2ccccc2C1 105978907 FRBFGNSGCMUBLT-UHFFFAOYSA-N 227.267 1.426 0 40 BDAB Nn1cnnc1SCc1ccccc1F 5605839 QHUXLUFIHJMWQR-UHFFFAOYSA-N 224.264 1.423 0 40 BDAB CC(C)(C(=O)O)n1nnc2ccccc21 5283847 OAWLFIWEMWMZKA-UHFFFAOYSA-N 205.217 1.251 0 40 BDAB Cc1cc(SCC(=O)O)nc2nn(C)cc12 12398878 SEPMZCKKCAAPAU-UHFFFAOYSA-N 237.284 1.453 0 40 BDAB CCCC(=O)OC[C@@H](CO)OC(=O)CCC 13515665 AWHAUPZHZYUHOM-SECBINFHSA-N 232.276 1.034 0 40 BDAB in-vitro CN1CCN(C(=O)CCC2CCCC2)CC1 19691115 GFFXHPRMDLAUNY-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB CCOC(=O)c1nn(C(C)C)cc1C(=O)O 160270832 UCZWGMJJRYIYSK-UHFFFAOYSA-N 226.232 1.339 0 40 BDAB COc1ccc(NC(=O)c2ccccn2)cc1N 36269836 VXHZGFZIDHZJNT-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB Cc1csc2ncnc(N3CCNCC3)c12 15021062 BNBQFFKHNHLIKJ-UHFFFAOYSA-N 234.328 1.409 0 40 BDAB Cc1nsc(N2CC(Cn3cccn3)C2)n1 1775985886 GJJPVTBPHXWSAE-UHFFFAOYSA-N 235.316 1.179 0 40 BDAB FC(F)(F)c1nnc2cnc(Cl)cn12 214918252 NWDXJPMMXAMUAF-UHFFFAOYSA-N 222.557 1.797 0 40 BDAB CC(=O)Nc1ccc(C[C@@H](C)NC(C)=O)cc1 75252420 SKXOLOWCOTYMEO-SECBINFHSA-N 234.299 1.712 0 40 BDAB CC[C@@H]1CN(C(=O)c2ccsc2)CCO1 40497508 KOWXDQPDJAHXFT-SNVBAGLBSA-N 225.313 1.999 0 40 BDAB CCCC1([C@H](C)CC)C(=O)NC(=O)NC1=O 1714785 SAPMNMSQUSFOAU-SSDOTTSWSA-N 226.276 1.185 0 40 BDAB Cc1ccc(NC2(C(N)=O)CCNCC2)cc1 2022283 PWPGBBMWCFWLQK-UHFFFAOYSA-N 233.315 1.014 0 40 BDAB Fc1ccc(OC[C@H]2CNCCO2)cc1 11587392 KBQJGHNGAKCYLT-LLVKDONJSA-N 211.236 1.193 0 40 BDAB CC(=O)N[C@H]1CCS(=O)(=O)c2ccccc21 36802646 FVJJKHMQRHXKHT-JTQLQIEISA-N 239.296 1.041 0 40 BDAB CC[C@H](C)NC[C@@H](O)COc1ccccc1F 6440696 QDPQIXRPGZNCHF-WDEREUQCSA-N 241.306 1.954 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN1 11754386 KGIPTYYJKKZVAG-NSHDSACASA-N 222.263 1.194 0 40 BDAB O=C(Nc1ccc(C(=O)O)cc1)NC1CC1 32500450 FTXACWVNUJCGIO-UHFFFAOYSA-N 220.228 1.669 0 40 BDAB in-vitro O=C1C[C@H](Nc2ccccc2)C(=O)N1C1CC1 102202748 QEWISQAXUBUIFY-NSHDSACASA-N 230.267 1.388 0 40 BDAB C[C@@](CN)(Cc1ccccc1F)C(=O)O 11979447 XGXXNEANXCKZRT-NSHDSACASA-N 211.236 1.418 0 40 BDAB COCCCn1c(C)nc2cc(N)ccc21 52852424 KMBIUDZTNVDUGZ-UHFFFAOYSA-N 219.288 1.963 0 40 BDAB Cc1cc(=O)oc(C)c1C(=O)N1CCCCC1 545795 NUEUSKBHYFRZLK-UHFFFAOYSA-N 235.283 1.883 0 40 BDAB COc1cc(N)ccc1NC(=O)C1CC1 20157194 NSPPXYHPAKISBY-UHFFFAOYSA-N 206.245 1.626 0 40 BDAB COc1ccc(-c2ccc(NN)nn2)cc1 12371030 ASGDUFOXUMFAMV-UHFFFAOYSA-N 216.244 1.438 0 40 BDAB in-vitro Cc1ccc(C(=O)N(C)Cc2ccco2)c(=O)[nH]1 75118345 NMQXARRJYWEFNT-UHFFFAOYSA-N 246.266 1.549 0 40 BDAB c1ccc(COC[C@H]2CCCCN2)nc1 51816003 QHGKPYNFFPEWCV-GFCCVEGCSA-N 206.289 1.740 0 40 BDAB COC(=O)[C@@H]1O[C@H]1c1cccc(OC)c1 34569002 ROUPNYQHQNBLDW-VHSXEESVSA-N 208.213 1.308 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1cccc(C)c1 67173365 IRQBRAFXEUYDDN-NWDGAFQWSA-N 219.284 1.471 0 40 BDAB CC(C)(C)OC(=O)C[C@](N)(C(=O)O)C(C)(C)C 64219533 AJZNBVKVOVDMHD-LBPRGKRZSA-N 245.319 1.546 0 40 BDAB O=C(Cn1cccn1)Nc1nc(C2CC2)cs1 26051780 OOXRMXMIFHUPFT-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB CNC(=S)NNc1ccc(C)cc1C 3307736 WTRRKNBRGLWDNZ-UHFFFAOYSA-N 209.318 1.724 0 40 BDAB Cc1ccccc1CN(C)[C@@H]1CCOC1=O 48235565 YELKDOWVNGUBRT-GFCCVEGCSA-N 219.284 1.742 0 40 BDAB NCCCSCCSCCCN 68605000 AGWNPPHYGKSJKF-UHFFFAOYSA-N 208.396 1.150 0 40 BDAB CC(=O)CCc1ccc(OC[C@H]2CO2)cc1 4200177 SEODQXPJJBNKLF-ZDUSSCGKSA-N 220.268 1.986 0 40 BDAB in-vitro O=C(O)C1=CCN(Cc2ccccc2)C1 4203257 ZGFXSXUDGMWSIG-UHFFFAOYSA-N 203.241 1.513 0 40 BDAB in-vitro COC(=O)C[C@@H](CN)c1ccc(C)cc1 4811770 WBPGFNAPPVSFEJ-NSHDSACASA-N 207.273 1.600 0 40 BDAB Cn1cc(/C=C/C(=O)NC2CCCC2)cn1 15425456 IKPXYQVJXKTCPZ-VOTSOKGWSA-N 219.288 1.492 0 40 BDAB C[C@]1(C(=O)O)CCCN1C(=O)c1ccccc1 68589750 KBBGVLJOPVWVFH-CYBMUJFWSA-N 233.267 1.766 0 40 BDAB in-vitro O=c1ncc(-c2cc(F)ccc2F)c[nH]1 65344606 RUGGYVCXBDJKEP-UHFFFAOYSA-N 208.167 1.715 0 40 BDAB CCOCCCN(C[C@H](C)C(=O)OC)C(C)=O 71602405 WWTUVPRJXIJHFM-JTQLQIEISA-N 245.319 1.071 0 40 BDAB COc1cccc(-n2ncc(C)c2N)c1 71792105 WYDJUFVCSGKLIW-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB CCCOC(=O)Cn1c(=O)cnc2ccccc21 71843521 UAPAGCHOEWTQLE-UHFFFAOYSA-N 246.266 1.350 0 40 BDAB Cc1cc(NC(=O)N[C@@H](CO)CC(C)C)on1 71910266 FGOMYASRLSLWQD-SECBINFHSA-N 241.291 1.512 0 40 BDAB C[C@H](CSC(C)(C)C)N[C@H]1CCCNC1=O 97016694 GCPNTOCWYVBWCI-ZJUUUORDSA-N 244.404 1.775 0 40 BDAB CCC[C@](C)(CO)NC(=O)c1ncccc1O 97102522 YUVATGHVHOUOSU-GFCCVEGCSA-N 238.287 1.068 0 40 BDAB CC(C)(C)NCCNC(=O)CC1(O)CCCC1 95431891 DBTQFABXUDJBGY-UHFFFAOYSA-N 242.363 1.186 0 40 BDAB C/C=C/C=C/C(=O)Nc1cccn(C)c1=O 74020455 ICVNWIADKCRIAZ-SALQQRKASA-N 218.256 1.456 0 40 BDAB Cc1occc1C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 95961824 CMXSXPSQPVDFBT-RKDXNWHRSA-N 237.255 1.571 0 40 BDAB CCC(=O)Nc1ccc2[nH]c(CO)nc2c1 65006420 YFJFGEVNYAUCLY-UHFFFAOYSA-N 219.244 1.404 0 40 BDAB Cn1nc(C(=O)Nc2ccccc2)cc1N 408716317 LKLRUVXJLKPUBU-UHFFFAOYSA-N 216.244 1.255 0 40 BDAB CCN1C(=O)/C(=C/c2ccc[nH]2)N(C)C1=S 409142667 ARLFKDJMZNJSQK-CLFYSBASSA-N 235.312 1.434 0 40 BDAB O=C(O)C[C@@H]1COCCN1Cc1ccccc1 66354682 XNBTWOQXDZJDDR-GFCCVEGCSA-N 235.283 1.362 0 40 BDAB Cc1cc(=O)[nH]cc1[C@H]1CCCCN1C=O 72218173 QKFUKVVKTQNLRU-LLVKDONJSA-N 220.272 1.367 0 40 BDAB CCOC(=O)NCc1ccc([C@H]2CCCN2)o1 217460814 BNQOORUKDQELKB-SNVBAGLBSA-N 238.287 1.950 0 40 BDAB Cc1cc([C@H]2CCCCN2C=O)cnc1N 72218473 XVKOWDRTWBTDGV-LLVKDONJSA-N 219.288 1.656 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1cccc(O)c1 71279207 DBOVTCCKCJYOHX-VHSXEESVSA-N 249.266 1.688 0 40 BDAB CN1C[C@H](CO)[C@H](c2cccc(Cl)c2)C1 217672934 GXCBTASVJFFRNX-PWSUYJOCSA-N 225.719 1.978 0 40 BDAB CCCN1CCN(C(=O)[C@H]2C[C@H]2C)CC1 32667832 YZMLAAQLHQDKOK-MNOVXSKESA-N 210.321 1.197 0 40 BDAB CN1CCC(NC(=O)C2CC(F)(F)C2)CC1 440506068 QRSLZCUNIYBKDS-UHFFFAOYSA-N 232.274 1.242 0 40 BDAB CCc1c(I)cnn1C 72339200 XUJVSPFBCWWSLF-UHFFFAOYSA-N 236.056 1.587 0 40 BDAB CN1C(=O)[C@@H](N)[C@@H]1c1ccccc1Cl 72228275 PWOBDSLRPMOWOO-IUCAKERBSA-N 210.664 1.180 0 40 BDAB CNC1CCN(C(=O)c2ccco2)CC1 37469220 MXHYKXRTIIPQBB-UHFFFAOYSA-N 208.261 1.104 0 40 BDAB O=C(c1cncs1)N1CCC[C@@H]1c1ccn[nH]1 72366163 JCXYWBJFSZRPCU-SECBINFHSA-N 248.311 1.844 0 40 BDAB O=C(NC1CCC(F)(F)CC1)[C@@H]1CCCO1 224287588 IUAJIPLWNOTABW-VIFPVBQESA-N 233.258 1.860 0 40 BDAB CCOC(=O)c1noc(Cc2ccccc2)n1 40448018 RYEFZMMFDOQYCO-UHFFFAOYSA-N 232.239 1.837 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 84250048 YMSRLPJZNWGMAM-JGVFFNPUSA-N 201.266 1.234 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)C[C@@H]1CCCNC1 88247613 HXRMBJYKFKADGB-VHSXEESVSA-N 228.336 1.045 0 40 BDAB Cc1n[nH]c(C)c1CNC(=O)c1cscn1 41499496 ZGHYERNGYHLMQY-UHFFFAOYSA-N 236.300 1.413 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)C1=COCCO1 40457505 NTYAPLDSJPOJPM-JTQLQIEISA-N 245.278 1.852 0 40 BDAB COc1cccc(C[C@@H](OC)C(=O)O)c1 220440117 OIQWLWBIYMFRGT-SNVBAGLBSA-N 210.229 1.337 0 40 BDAB O=C(O)[C@@H]1[C@@H](c2cncnc2)C1(Cl)Cl 96529769 LXWZBDLMZJPJHT-RITPCOANSA-N 233.054 1.449 0 40 BDAB c1cncc(O[C@H]2CO[C@]3(CCCNC3)C2)c1 96223626 INGOMGUGJWGNDW-CHWSQXEVSA-N 234.299 1.372 0 40 BDAB COC(=O)C[C@@H]1CC[C@@]2(C)OC(=O)C[C@]12C 242750283 ZJUDFWZZVCJZJC-XXILOJSOSA-N 226.272 1.671 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1[C@@H](N)C2 606300451 FHDFHYKWBSUCBY-LPEHRKFASA-N 226.320 1.876 0 40 BDAB CCC1(C)CN(C(=O)c2[nH]c(C)nc2C)C1 622060805 SZDAFHFJSSZQIV-UHFFFAOYSA-N 221.304 1.899 0 40 BDAB Fc1cccc(OCC2OCCO2)c1F 95733865 HGHVKEVZFZSIJN-UHFFFAOYSA-N 216.183 1.717 0 40 BDAB COC(=O)COc1cc(=O)oc2ccccc12 141557233 WWIYBKOVQKEZMI-UHFFFAOYSA-N 234.207 1.345 0 40 BDAB CC[C@H](C)C(=O)N(CC)C[C@H]1CCOC1 48432391 MCVCXLIWJPPQGH-WDEREUQCSA-N 213.321 1.918 0 40 BDAB Cc1ccccc1Cn1cc(CN)nn1 50224511 JIXPAEJLPAHDPK-UHFFFAOYSA-N 202.261 1.094 0 40 BDAB CCOC(=O)[C@@H]1CN[C@@H](c2ccccc2)C1 95635257 PBHVLJGBLGLONL-NWDGAFQWSA-N 219.284 1.900 0 40 BDAB in-vitro COc1cc2ncnc(C(=O)O)c2cc1OC 90212411 GQIRXUVSCIFJLL-UHFFFAOYSA-N 234.211 1.345 0 40 BDAB O=C(O)CSCC(=O)Nc1cccc(F)c1 417637 RFKUVIIKVDTJEY-UHFFFAOYSA-N 243.259 1.582 0 40 BDAB CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CN 114715350 WXQMQAMXMZTBAB-ZJUUUORDSA-N 244.335 1.217 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2NC[C@]2(C)C1 238211049 MAAKDBFEHVWWNI-LDYMZIIASA-N 212.293 1.215 0 40 BDAB Cc1cc(C)cc(NC(=O)C(=O)NC(C)C)c1 5184032 QERPFASVHVCELJ-UHFFFAOYSA-N 234.299 1.767 0 40 BDAB CCOC(=O)[C@@]12CCCC[C@@H]1OC(=N)C2 12417541 RADYGQVBHWUQQT-GZMMTYOYSA-N 211.261 1.876 0 40 BDAB O=C(O)CCn1c(=O)oc2c(Cl)cccc21 13609448 AFQPKUHRCQQCRX-UHFFFAOYSA-N 241.630 1.723 0 40 BDAB O=C1N[C@H]2CCCCN2Cc2ccsc21 15590285 IKNODRSCBQLWEU-SECBINFHSA-N 222.313 1.804 0 40 BDAB CSc1nc2[nH]c(O)nc(=S)c2[nH]1 17289236 LMYFAMSELHZTAH-UHFFFAOYSA-N 214.275 1.443 0 40 BDAB O=C(NC1CCCC1)C1=CCN(C(=O)C2CC2)C1 19014652 MUOIOKHIUXXPRA-UHFFFAOYSA-N 248.326 1.224 0 40 BDAB N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1 19487501 VMIAFWZMECVHJN-JTQLQIEISA-N 247.323 1.652 0 40 BDAB CC[C@H]1CN(C(=O)[C@@H](C)SC)CCO1 40525054 IYINEDMBQUYYJQ-BDAKNGLRSA-N 217.334 1.375 0 40 BDAB C1CO[C@@H](COCCN[C@@H]2C[C@H]3CC[C@H]2C3)C1 252486594 MBMHJCMVDFFXFH-IGQOVBAYSA-N 239.359 1.960 0 40 BDAB Cc1cc(NCc2cccnc2)c2ncnn2n1 4709218 ANBKQSJZRNQFEB-UHFFFAOYSA-N 240.270 1.440 0 40 BDAB CC(C)c1nn(Cc2ccncc2)c(=O)n1C 585651240 LSDUWRDTZDDHOZ-UHFFFAOYSA-N 232.287 1.149 0 40 BDAB CCOc1cc(N2CCN(C)CC2)ccc1N 72266372 HDSSNQFHRRRXFG-UHFFFAOYSA-N 235.331 1.419 0 40 BDAB in-vitro C[C@H]1CN=C(NCc2ccccn2)S1 63636 SJHYOSYGOKDAHY-QMMMGPOBSA-N 207.302 1.663 0 40 BDAB O=C(Nc1cccnc1)c1ccc(=O)[nH]c1 20298975 MXIKRXFRLMEGNG-UHFFFAOYSA-N 215.212 1.022 0 40 BDAB O=C1NC(=O)[C@H]2CCCc3cccc1c32 1572140 RSBGHQYWTSSOHB-VIFPVBQESA-N 201.225 1.377 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2ccccc2F)C1 20357917 IAAKRUBVWRZCCO-SNVBAGLBSA-N 223.247 1.732 0 40 BDAB Cn1nccc1CNc1ccc(C(=O)O)c(O)c1 20353753 RIPLJOOCQIZMET-UHFFFAOYSA-N 247.254 1.436 0 40 BDAB in-vitro CSc1nc(=S)cc(C(=O)O)[nH]1 1675972 QOPKPHKJYZLNIY-UHFFFAOYSA-N 202.260 1.559 0 40 BDAB CS(=O)(=O)Oc1cc(=O)oc2ccccc12 1768240 XUCIDHRPANPZOD-UHFFFAOYSA-N 240.236 1.131 0 40 BDAB Nc1nc(-c2ccccc2)[nH]c(=S)n1 6603972 MWYPEFQAQGAEPJ-UHFFFAOYSA-N 204.258 1.783 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)C1CCCCC1 6691816 IDYJOOQODLWMGM-NWDGAFQWSA-N 225.332 1.986 0 40 BDAB CCOC(=O)c1c(C)[nH]c(C)c1/C=C\C(=O)O 8613013 WCLGMNCYFCZZDZ-WAYWQWQTSA-N 237.255 1.906 0 40 BDAB C[C@H]1CNCCN1C(=O)Cc1ccccc1 54369917 SMDZTRJGADQMTK-NSHDSACASA-N 218.300 1.049 0 40 BDAB CN(C)CCCOc1cccc(CO)c1 12370622 BABQTNDHVRVEJD-UHFFFAOYSA-N 209.289 1.509 0 40 BDAB in-vitro O=C(O)c1cccc(OC[C@H]2CCCCO2)n1 51041572 UIZMPUQMXOCNIR-SECBINFHSA-N 237.255 1.728 0 40 BDAB O=C(O)CCN(Cc1ccncc1)C1CC1 37474117 LVCUCRBBVIEKNT-UHFFFAOYSA-N 220.272 1.521 0 40 BDAB COc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1 37588391 OZPKNWHXSZZRFV-UHFFFAOYSA-N 249.266 1.384 0 40 BDAB Cc1ccc2nc(NNC(N)=S)sc2c1 22124828 JNAJHWMTGKOSOF-UHFFFAOYSA-N 238.341 1.765 0 40 BDAB CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCC 102892581 WISZJTOTRFLDCN-LPEHRKFASA-N 240.303 1.132 0 40 BDAB COC(=O)c1ccc2nn(C(C)=O)cc2c1 42784452 VVCNSHDJIHXSTC-UHFFFAOYSA-N 218.212 1.483 0 40 BDAB CC(C)(C)C(=O)Nc1cccn2ncnc12 1385384 VZRGICZBIJNKCN-UHFFFAOYSA-N 218.260 1.714 0 40 BDAB Nc1nc(Cl)c(C=O)n1-c1ccccc1 47843805 KUPFMGQMOAYLPW-UHFFFAOYSA-N 221.647 1.920 0 40 BDAB in-vitro CN1CCN(Cc2cccc(C(=O)O)c2)C1=O 52885500 MYVYHENVYHQAIY-UHFFFAOYSA-N 234.255 1.252 0 40 BDAB C[C@H](O)CNC1CCN(Cc2ccccc2)CC1 35112449 QNJUEVAGBKZTBA-ZDUSSCGKSA-N 248.370 1.621 0 40 BDAB CNC[C@@H](O)COc1cc(C)cc(C)c1C 26514957 ZDVILKAAKWALCM-GFCCVEGCSA-N 223.316 1.571 0 40 BDAB Cc1cnn(Cc2ccccc2F)c1N 26513668 LQRYACKDCSSYEW-UHFFFAOYSA-N 205.236 1.961 0 40 BDAB in-vitro CCOc1ccccc1C(=O)N1CCCNCC1 22220571 BQSHCIUKTDHFOO-UHFFFAOYSA-N 248.326 1.521 0 40 BDAB CO[C@@H](C)C(=O)Nc1cccnc1N(C)C 49118378 PETVSLGGGVTEJB-QMMMGPOBSA-N 223.276 1.121 0 40 BDAB Cc1cc(O)c2c(=O)c3c(oc2c1)CCC3=O 13406973 TWADCDOVRHDLAF-UHFFFAOYSA-N 230.219 1.936 0 40 BDAB Cc1ccccc1C(C)(C)CNC(=N)N 66245867 GERLWZNBLSHXJC-UHFFFAOYSA-N 205.305 1.756 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1cccc(OC)c1 8699284 YFQZRSSPZDVWSK-VXGBXAGGSA-N 235.283 1.171 0 40 BDAB Nc1ncc2c(n1)CC[C@@H](C(F)(F)F)C2 82862673 URBPOTZHKLPAEG-ZCFIWIBFSA-N 217.194 1.726 0 40 BDAB in-vitro COc1ccc(NC(=O)[C@H]2CCCCN2)cc1 19408382 BCKRVXIBVRXQID-GFCCVEGCSA-N 234.299 1.776 0 40 BDAB Cc1cccc(OCCN2CCNCC2)c1 19620907 VFPRJDHZWDSDTD-UHFFFAOYSA-N 220.316 1.279 0 40 BDAB COc1cccc(Cn2cnc(C(=O)O)c2)c1 71535809 AMPMJKMEQXYVAL-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB CCc1nsc(N(C)[C@H](C)C(=O)O)n1 83650774 MIGRVPFJEBVDME-RXMQYKEDSA-N 215.278 1.010 0 40 BDAB COc1cncc(N2CC[C@@]3(CCOC3)C2)n1 96462093 JGGGUVWUGYXLMR-GFCCVEGCSA-N 235.287 1.102 0 40 BDAB CC[C@@H](CO)Nc1ncnc2cccc(F)c12 71899429 LYACSVSNJJPNGR-QMMMGPOBSA-N 235.262 1.952 0 40 BDAB C[C@H]1CCCC[C@@H]1NC[C@@H](C)CS(C)(=O)=O 97096359 YIDWPHQPNRAACC-WOPDTQHZSA-N 247.404 1.835 0 40 BDAB O=C1CC2(CCNCC2)CN1CC(F)(F)F 98214167 HMCLMQAMDIWBIU-UHFFFAOYSA-N 236.237 1.151 0 40 BDAB Cc1noc(C)c1NC(=O)NC[C@@H]1CCCO1 95947698 GZSGERXWAAHRMR-VIFPVBQESA-N 239.275 1.592 0 40 BDAB CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 31497370 QVFGPUMCGYQBBR-QMMMGPOBSA-N 241.312 1.287 0 40 BDAB COC(=O)C[C@@H](c1ccccc1)N1CCOCC1 31938707 ZHJGNAGPQCSWII-ZDUSSCGKSA-N 249.310 1.623 0 40 BDAB O=C(O)c1cncn1Cc1cccc(F)c1 75147183 GKTNLPZJQBSCPU-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB Cc1cc(C)c(C(N)=S)c(N2CCCC2)n1 36379946 SKXNMPZGEUOKFN-UHFFFAOYSA-N 235.356 1.933 0 40 BDAB CCC[C@@H]1C[C@H](OCCOCC)CN1 217861558 FSCVLYYGDCOZPE-MNOVXSKESA-N 201.310 1.570 0 40 BDAB COc1cc(OC)cc([C@@H]2C[C@H]2C(=O)O)c1 37380962 BQGQEHIDCZMYBA-WDEREUQCSA-N 222.240 1.892 0 40 BDAB COCCN(C)c1cccc(C2CCNCC2)n1 72365217 OHYHPJHXQYGKCO-UHFFFAOYSA-N 249.358 1.631 0 40 BDAB CN(C)c1cccc(C(=O)N2CCC[C@H](O)C2)c1 32720044 GZEXBCLVGSIYTC-ZDUSSCGKSA-N 248.326 1.350 0 40 BDAB CC(C)[C@](C)(O)CNC(=O)/C=C/c1ccco1 75254814 HRAGVENSTOQXRN-KTRBRXNASA-N 237.299 1.816 0 40 BDAB O=C(NCCc1cccs1)n1ccnc1 32628600 OLIDMQQFCWYMDY-UHFFFAOYSA-N 221.285 1.745 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](O)[C@@H]2C1 71372461 LVSMJGHUOLKTJI-OPRDCNLKSA-N 227.304 1.624 0 40 BDAB CC(=O)O[C@@H]1Sc2ccccc2NC1=O 79671525 ACDBGMIUOJUVRJ-SNVBAGLBSA-N 223.253 1.620 0 40 BDAB Cc1cc(NCc2cn(C)nn2)ccc1F 61116848 XRAWWROKVFZEHO-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB CC(C)N1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccnc1 40162934 AWUYFGAFMDHVRA-JQWIXIFHSA-N 248.282 1.464 0 40 BDAB biogenic CCc1n[nH]c(-c2ccc(O)c(OC)c2)n1 85384183 IBTUFQMFYPGFDW-UHFFFAOYSA-N 219.244 1.748 0 40 BDAB CC(=O)c1ccc(C(F)(F)C(=O)O)n1C 83255150 PDVMWMNGLMCODY-UHFFFAOYSA-N 217.171 1.404 0 40 BDAB O=C([C@@H]1CCCO1)N1C[C@H]2CCCC[C@H]2C1 89818817 GOICFILHBGHJEN-TUAOUCFPSA-N 223.316 1.814 0 40 BDAB CCOCCCNc1nn(C(C)C)cc1N 95836735 PWCNGTKZZSLGGA-UHFFFAOYSA-N 226.324 1.885 0 40 BDAB Cc1cnn(C)c1I 95075675 VHDLQKKWVSDXSE-UHFFFAOYSA-N 222.029 1.333 0 40 BDAB COc1cc(-n2cccn2)sc1C(=O)O 96510922 JBUKYXHNWOZWTB-UHFFFAOYSA-N 224.241 1.641 0 40 BDAB CCN(CC)CCCn1cccc(N)c1=O 95098130 CHRBWRIUOADCDP-UHFFFAOYSA-N 223.320 1.162 0 40 BDAB Cn1c(=O)[nH]c2cc(C(=O)N3CCCC3)ccc21 98009190 CRFLOGLXPBUTTA-UHFFFAOYSA-N 245.282 1.103 0 40 BDAB Cc1nsc(C(=O)NCc2ccccn2)n1 96098474 MRXRGQKNDMVMIZ-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB Cc1noc(C)c1CN1CCN(CC2CC2)CC1 48775769 HKNVVLWIXGCKCJ-UHFFFAOYSA-N 249.358 1.819 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2 97229514 JQHBHTHANVXQHT-ZRUFSTJUSA-N 241.331 1.918 0 40 BDAB CCOC(=O)c1c(OC)nc2ccccn12 96028559 XRKPHGLYHZLMPP-UHFFFAOYSA-N 220.228 1.520 0 40 BDAB CC(C)NC(=O)N1CCC[C@@]2(CCCNC2)C1 96157176 UIOARNAHHXQWKV-CYBMUJFWSA-N 239.363 1.570 0 40 BDAB OCN1CCc2cc(Br)ccc21 96029642 YKFZTBDXHCPNSH-UHFFFAOYSA-N 228.089 1.761 0 40 BDAB Cc1cc(CCCNC(=O)c2cc(C)on2)on1 245170828 XICYTUIDLYEZIC-UHFFFAOYSA-N 249.270 1.642 0 40 BDAB Cc1cc(-c2cnc(C[C@@H]3CCNC3)cn2)[nH]n1 257321068 VZYWMXJLYKXBAN-JTQLQIEISA-N 243.314 1.327 0 40 BDAB CCn1ncc(C)c1CNc1cc(C)nn1C 256052819 OUSHKCYNJXPCMT-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1c[nH]c([C@@H]2CCCN(c3ncccn3)C2)n1 257319347 VRZUIPJTCORZDX-LLVKDONJSA-N 243.314 1.892 0 40 BDAB COCOc1ccc(C)c(OCOC)c1 91301621 KATRHCAFHCZCFA-UHFFFAOYSA-N 212.245 1.960 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H]1CC2=O 575440802 GOMKFUNPSCZRAT-DJLDLDEBSA-N 225.288 1.879 0 40 BDAB CC[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 44612070 QIXDRLIEARGEQY-SSDOTTSWSA-N 217.265 1.717 0 40 BDAB in-vitro N=C(N)NCc1ccc(CN2CCCC2)cc1 57887564 VQPHLYOMLYIOKO-UHFFFAOYSA-N 232.331 1.265 0 40 BDAB CCC1(O)CN(C(=O)c2ccc(Cl)nc2)C1 84358049 ANMCDODNAXAQLW-UHFFFAOYSA-N 240.690 1.332 0 40 BDAB NC(=O)c1ccc([C@H]2CCCCN2)cc1 75905578 XYNVQOZERPZMGP-LLVKDONJSA-N 204.273 1.600 0 40 BDAB Brc1cnn2c1CCCC2 95642498 RHPLGVPJDFRGHY-UHFFFAOYSA-N 201.067 1.982 0 40 BDAB in-vitro OC1(CNNc2ccccc2F)CCC1 669367939 ZDJANCOBHRGBIB-UHFFFAOYSA-N 210.252 1.657 0 40 BDAB CC(C)(C)OC(=O)N[C@](C)(C(N)=O)C1CC1 95430437 FHYVSJPDNUVVKO-NSHDSACASA-N 228.292 1.165 0 40 BDAB COC(=O)c1cc(OC(C)C)ccc1N 39087106 ZPLOXNIWFQQOTQ-UHFFFAOYSA-N 209.245 1.843 0 40 BDAB in-vitro C[C@H](N)CCCNC(=O)OC(C)(C)C 39091353 ZKHKPODEOGTTJH-QMMMGPOBSA-N 202.298 1.639 0 40 BDAB in-vitro C[C@H](C(=O)Nc1ccccc1)[C@@H](C)C(=O)O 1712649 OYYYRYNSDZRWQC-DTWKUNHWSA-N 221.256 1.982 0 40 BDAB O=C(NC1CCCC1)N1C[C@H]2C[C@H]1CS2 321448768 XRUIDBTYYGUXMS-VHSXEESVSA-N 226.345 1.828 0 40 BDAB Cc1[nH]c(C)c(Br)c(=O)c1F 5371984 UMPTVCJXODXBID-UHFFFAOYSA-N 220.041 1.893 0 40 BDAB Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1 13657904 QGUZPMBEHDBDDS-UHFFFAOYSA-N 214.268 1.978 0 40 BDAB CCOc1ccc([C@H](N)P(=O)(O)O)cc1 3246651 FHPYIJMLVFACLL-SECBINFHSA-N 231.188 1.220 0 40 BDAB CN(C)C(=O)CSc1ncnc2ccccc12 3445726 DEEKENUGWZLEAZ-UHFFFAOYSA-N 247.323 1.810 0 40 BDAB CCCN(CC(=O)O)C(=O)CC(F)(F)F 38019488 ADAOCFNIHYVWIQ-UHFFFAOYSA-N 227.182 1.262 0 40 BDAB NC(=O)[C@H]1CCCN1Cc1cc(F)cc(F)c1 179577045 VRHCXBYNQUONAS-LLVKDONJSA-N 240.253 1.415 0 40 BDAB c1nc(CN2CCC3(CC2)OCCO3)co1 762955419 USGPRPXHGULNJC-UHFFFAOYSA-N 224.260 1.014 0 40 BDAB COCCn1c(=N)sc2ccccc21 5248434 JWWVJGGTAKVQDE-UHFFFAOYSA-N 208.286 1.829 0 40 BDAB CCc1ccccc1NC(=O)CCn1cncn1 10817651 WJJFBIPZGVEUBJ-UHFFFAOYSA-N 244.298 1.869 0 40 BDAB OCCc1ccc(N[C@H]2CCOC2)cc1 70968238 BFKOYFRYXPBYOK-LBPRGKRZSA-N 207.273 1.422 0 40 BDAB CC(C)(C)NC(=O)Cn1ccc(C(F)(F)F)n1 117301 AVUIAWKBPKWLRA-UHFFFAOYSA-N 249.236 1.817 0 40 BDAB Fc1ccccc1CCN[C@@H]1CCOC1 70963720 VPVDPDBKRFQWMX-LLVKDONJSA-N 209.264 1.747 0 40 BDAB Cc1csc(NS(=O)(=O)CC(C)C)n1 103707 XVRQLZIZPNAMMB-UHFFFAOYSA-N 234.346 1.849 0 40 BDAB CN1C(=O)C(C)(C)C(=O)c2ccccc21 1735255 YZTMKCCMFARKLV-UHFFFAOYSA-N 203.241 1.872 0 40 BDAB CC(=O)Nc1ccccc1C(=O)N1CCOCC1 3194759 FIXSJICUDDVAAR-UHFFFAOYSA-N 248.282 1.117 0 40 BDAB CN(C)C(=O)c1cccnc1OCC(F)(F)F 8373778 RHNVHNMKGVIUOL-UHFFFAOYSA-N 248.204 1.725 0 40 BDAB O=C(NCCn1ccnc1)c1ccc(F)cc1 41064394 YCNKKEWQQIMVHX-UHFFFAOYSA-N 233.246 1.452 0 40 BDAB CCOC(=O)c1cc(O)n(-c2ccccn2)n1 45929876 DVABEHVXMNDOPF-UHFFFAOYSA-N 233.227 1.150 0 40 BDAB Nc1ccccc1C1=Nc2cncnc2NC1 8628783 VSBQJAACOBUNET-UHFFFAOYSA-N 225.255 1.605 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCC[C@@H](O)C2)c1 32720046 ZUGQWJNLVRNZGP-GFCCVEGCSA-N 233.311 1.900 0 40 BDAB Cn1nc(C(=O)Nc2ccccc2)ccc1=O 2634634 FMTWSOISCZXJQX-UHFFFAOYSA-N 229.239 1.033 0 40 BDAB O=C1O[C@@H]2c3ccccc3C[C@@H]1[C@H]2CO 104065549 ACXXHNDHLURSNM-GMTAPVOTSA-N 204.225 1.065 0 40 BDAB O=C(O[C@@H]1C=C[C@H]2CO[C@H]1O2)c1ccccc1 100872921 PCUIWYHIKRMCJR-LOWVWBTDSA-N 232.235 1.523 0 40 BDAB C[C@@H](c1ccc(F)c(F)c1)N(C)CCC(N)=O 23356043 GDGQLTFLHCOGHW-QMMMGPOBSA-N 242.269 1.833 0 40 BDAB Cc1ccc([C@@H]2[C@H](C(=O)O)CC(=O)N2C)cc1 57352843 VQOXTWONLMBUSN-ZYHUDNBSSA-N 233.267 1.599 0 40 BDAB O=c1[nH]cnc2c1cnn2-c1ccccc1F 12395042 MVCLSWLECDJMRD-UHFFFAOYSA-N 230.202 1.248 0 40 BDAB COC(=O)[C@@H](N)c1ccc(OC(F)F)cc1 37459785 CSVCNZXLGYSWCN-QMMMGPOBSA-N 231.198 1.461 0 40 BDAB biogenic c1ccc2nc(N3CCNCC3)cnc2c1 25968281 RELPOLSGTUYMFR-UHFFFAOYSA-N 214.272 1.039 0 40 BDAB O=C(O)c1ccnc(-c2ccc(F)cc2)n1 26505998 ZVOWMYSIYZWQFU-UHFFFAOYSA-N 218.187 1.981 0 40 BDAB OC[C@@H]1CCCN1C[C@@H]1CCCN1CC1CC1 108111355 CMYSWGZBOWGVBG-KBPBESRZSA-N 238.375 1.318 0 40 BDAB CS[C@@H](C)C(=O)NC(=O)NC1CCCCC1 47895605 DVLPTEKPRSVWPK-QMMMGPOBSA-N 244.360 1.896 0 40 BDAB Nc1cc(N)cc(-c2nn3cnnc3s2)c1 20134746 PNUBJSUCCRJJAF-UHFFFAOYSA-N 232.272 1.017 0 40 BDAB CCNCC(=O)Nc1c(F)cccc1F 3287172 WNGAPHVIFYWRPD-UHFFFAOYSA-N 214.215 1.513 0 40 BDAB in-vitro Cc1ccc(C(=O)NCc2ccco2)n1C 48388658 XFLNUIZDEGZNJA-UHFFFAOYSA-N 218.256 1.857 0 40 BDAB COCCN1CCC[C@H](N2CCCCCC2)C1 69563204 ISTQNAXFSPFMMG-AWEZNQCLSA-N 240.391 1.973 0 40 BDAB OC[C@@H](Cc1ccccc1)NCc1ccn[nH]1 63218640 PFHQMZFSKHRCFL-CYBMUJFWSA-N 231.299 1.103 0 40 BDAB CSCC(=O)NCc1ccc(F)cc1 49936100 FAHYTFSWKXFZNN-UHFFFAOYSA-N 213.277 1.805 0 40 BDAB COC(=O)c1cc(OC)c2c(c1OC)OCO2 14725489 OFWWVWJAFWAQEZ-UHFFFAOYSA-N 240.211 1.219 0 40 BDAB Cc1c(C)n(C[C@@H]2CCCO2)c2ncnc(N)c12 8707039 NNAQFXXSPQYLNJ-JTQLQIEISA-N 246.314 1.809 0 40 BDAB O=C(O)CCC(=O)NCc1cccs1 8020993 VAKOIYUDXVCKOV-UHFFFAOYSA-N 213.258 1.229 0 40 BDAB CCCN(C)S(=O)(=O)Cc1cccc(F)c1 68905365 FTYAEEQOZYRBFC-UHFFFAOYSA-N 245.319 1.997 0 40 BDAB CCOCCn1nnc(Cc2ccccc2C)n1 96007482 HYUVXPSWGYVRIA-UHFFFAOYSA-N 246.314 1.609 0 40 BDAB CC1(C)CN(C(=O)NC2CCCC2)CCO1 75801887 WTJSNTHOARWTLY-UHFFFAOYSA-N 226.320 1.749 0 40 BDAB C[C@@H](C(=O)NC[C@H](O)C1CC1)c1ccccc1 97097781 FWQYLMLVRRYYHO-MFKMUULPSA-N 233.311 1.677 0 40 BDAB CC(C)N(C)CC(=O)Nc1cccc(CO)c1 95447692 UEGSVBHWTQYFHM-UHFFFAOYSA-N 236.315 1.458 0 40 BDAB CCCC(=O)Nc1nn(C)cc1C(=O)OCC 95986336 CEFHMKGLXIZMPM-UHFFFAOYSA-N 239.275 1.335 0 40 BDAB Cc1nnc(-c2cc(Cl)ccc2N)nc1O 75093420 ZHLUCMUVCZDTIF-UHFFFAOYSA-N 236.662 1.788 0 40 BDAB OC[C@@](F)(Cl)C(F)(F)Br 64220188 ONRVPVQJMKJRRW-REOHCLBHSA-N 227.407 1.871 0 40 BDAB C[C@H](CC(=O)N1CCNCC1)c1ccccc1 21952796 LZJGMEGORFZXAZ-GFCCVEGCSA-N 232.327 1.612 0 40 BDAB c1ccc(OC[C@@]23CCCO[C@@H]2CCNC3)nc1 306124161 BHZQARMEHHZSCO-OCCSQVGLSA-N 248.326 1.619 0 40 BDAB Cc1ncc(-c2nc(-c3cccnc3)no2)cn1 216621589 ARXKJFCJGPEFHU-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CC(=O)N1CC(C(=O)OCc2ccccc2)C1 183545736 KJFRYWYKUUNGDO-UHFFFAOYSA-N 233.267 1.208 0 40 BDAB O[C@@H]1CC2(CCNCC2)Oc2ccccc21 36141186 YACWOHWWWFUHCI-LLVKDONJSA-N 219.284 1.625 0 40 BDAB CC(C)(C)NC(=O)[C@H]1Cc2ccccc2CN1 34651177 DMJXRYSGXCLCFP-GFCCVEGCSA-N 232.327 1.616 0 40 BDAB C[C@H](Cn1cnc2c1CCCC2)C(=O)O 127256968 WTGRMTXVOJHGGC-MRVPVSSYSA-N 208.261 1.483 0 40 BDAB COC(=O)c1ccc2c(ccc(=O)n2C)c1 38313183 WCRVRGVFTYLOPJ-UHFFFAOYSA-N 217.224 1.325 0 40 BDAB CN(C(=O)OCc1ccccc1)[C@@H]1CCNC1 79437729 UCJVXPOVNQBUKI-GFCCVEGCSA-N 234.299 1.617 0 40 BDAB c1cnc([C@@H]2CCCN2c2cnccn2)cn1 72381619 AVPJLMTYAJIKJH-NSHDSACASA-N 227.271 1.608 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCN(C2CCOCC2)C1 72381934 IOFDCWMWQATEOA-LLVKDONJSA-N 235.331 1.686 0 40 BDAB COCCOCC(=O)Nc1ccc2[nH]ccc2c1 79043216 PFHVMECGNJLFSO-UHFFFAOYSA-N 248.282 1.769 0 40 BDAB CCOC(=O)C(=CC(F)(F)F)C(=O)OCC 34586900 RMSGBTXDUFHCEV-UHFFFAOYSA-N 240.177 1.601 0 40 BDAB c1ccc([C@H]2CN(Cc3ncc[nH]3)CCO2)nc1 72382071 BNMROOXUNPGCKG-GFCCVEGCSA-N 244.298 1.378 0 40 BDAB CC(C)=CC(=O)N[C@H](C)Cn1cccn1 42501449 FXGMSUSIQWNHNV-SNVBAGLBSA-N 207.277 1.354 0 40 BDAB CCOC(=O)[C@@H](F)[S@](=O)c1ccccc1 34519502 OUVKMVPNWYLHCV-VFZGTOFNSA-N 230.260 1.653 0 40 BDAB Oc1nc(C(F)(F)F)nc2cnccc12 71255747 XRSGBIHEPAYDKE-UHFFFAOYSA-N 215.134 1.749 0 40 BDAB CCCOc1ccc(C)cc1S(N)(=O)=O 36948597 SAABKYIIDWSXIU-UHFFFAOYSA-N 229.301 1.431 0 40 BDAB OCc1ccn(Cc2cccc(F)c2)n1 217690147 XTRPASQCDQHHQY-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB Cc1cc(=O)cc([C@@H]2CN(C(C)C)CCO2)[nH]1 72356980 BVRFAIHUNVDXBR-ZDUSSCGKSA-N 236.315 1.465 0 40 BDAB CC(C)(C)OC(=O)NC/C=C/C(=O)O 39091345 MUQOCUSTNGBFJL-SNAWJCMRSA-N 201.222 1.152 0 40 BDAB O=c1c2ccccc2cnn1CC1CCNCC1 41630894 SYZDLUMXNVLIAR-UHFFFAOYSA-N 243.310 1.396 0 40 BDAB COc1cc(-c2nn3cnnc3s2)ccc1O 226298115 AJUJVOKNTDYMSH-UHFFFAOYSA-N 248.267 1.567 0 40 BDAB Cc1c(C(=O)N(C)Cc2ccncc2)cnn1C 46044190 ZEEQNZXBKWILJO-UHFFFAOYSA-N 244.298 1.396 0 40 BDAB OC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225761289 FLLKXDODFITCKO-MAUMQABQSA-N 224.222 1.972 0 40 BDAB Cc1nn(C)cc1-c1ccc(Cl)nn1 83569974 RPCXMWAVICKMQL-UHFFFAOYSA-N 208.652 1.839 0 40 BDAB CCn1ncc(N)c1C(=O)N1CCCCCC1 87873128 JNZNIHPWERDMFU-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB NCCOCc1ccc(OC(F)F)cc1 89263507 NRKGBGJWQFEMJM-UHFFFAOYSA-N 217.215 1.763 0 40 BDAB CC(C)Cn1cc(CNCCCCO)cn1 193253838 WMKWYSMJDZCASE-UHFFFAOYSA-N 225.336 1.401 0 40 BDAB COC(=O)[C@]1(C)Cc2ccccc2C1=O 95836003 PMJCDJNXOXOUKF-GFCCVEGCSA-N 204.225 1.605 0 40 BDAB COc1cccc(-c2ccnn2CCO)c1 96527598 QTDYUWGDTVZXNI-UHFFFAOYSA-N 218.256 1.551 0 40 BDAB COC(=O)Cc1ccc2oc(C)nc2c1 95215840 DBBHHAGGQUOXSU-UHFFFAOYSA-N 205.213 1.852 0 40 BDAB Cc1cc(F)cc(C(=O)N(C)[C@H](C)CN)c1 97228958 MFUHRJAQSXLEPG-SECBINFHSA-N 224.279 1.553 0 40 BDAB CC[C@](Cl)([C@@H](O)C(C)(C)C)S(C)(=O)=O 96520644 OOSLMVUCVLWKFT-IONNQARKSA-N 242.768 1.783 0 40 BDAB C[C@@]1(C(=O)O)CCN1Cc1ccccc1 140124261 SXYBYNTVWLLQFL-LBPRGKRZSA-N 205.257 1.736 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)CC3CC3)CC[C@H]2O1 96066473 HOEVOACLYMUTIO-ZMLRMANQSA-N 223.316 1.812 0 40 BDAB OCCOCCN1CCCc2c(F)cccc21 96452041 VPTAKVHRGAFDKI-UHFFFAOYSA-N 239.290 1.587 0 40 BDAB COC(=O)c1ccc(C2CCNCC2)nc1 95761610 HIXOSDHRTYKVJP-UHFFFAOYSA-N 220.272 1.335 0 40 BDAB CCn1ncc(C)c1CNc1cnn(C)c1C 256053938 UGJGMZDIFSJSTQ-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1ccccc1CN1C[C@H]2C[C@]2(CN)C1 252486388 JPMMLTFQAWZREU-KGLIPLIRSA-N 216.328 1.776 0 40 BDAB FC(F)c1cnc(N2CCOCC2)s1 575629395 VJQRSHLPMNVABK-UHFFFAOYSA-N 220.244 1.917 0 40 BDAB CCO[C@@H]1C[C@@H](NCC(=O)NC(C)C)C1(C)C 85381289 BIRWEGLMFVJYDE-GHMZBOCLSA-N 242.363 1.304 0 40 BDAB COC(=O)c1ccc2c(c1)C(F)(F)C(=O)N2 95774139 KXNHGOTZIPFHMR-UHFFFAOYSA-N 227.166 1.517 0 40 BDAB N[C@H]1COCc2cc(Br)ccc21 238635896 HJPMNNHTDAZRAD-VIFPVBQESA-N 228.089 1.979 0 40 BDAB CCN(CCO)C[C@H]1COc2ccccc2O1 5807694 IJVPIJBQDRDFIM-NSHDSACASA-N 237.299 1.141 0 40 BDAB Cc1cccc(C)c1OC[C@@H]1CNCCO1 11587397 MHGJAFTWCSIQBM-LBPRGKRZSA-N 221.300 1.671 0 40 BDAB CCn1nccc1CSCC(=O)O 12398833 LZZAQFFBEGNVEU-UHFFFAOYSA-N 200.263 1.221 0 40 BDAB O=S(=O)(Nc1ncccn1)c1cccs1 13948146 VODDGJGRUOAGNY-UHFFFAOYSA-N 241.297 1.339 0 40 BDAB CC[C@H](C)[C@H](NC(=O)N1CCCCC1)C(=O)O 19979103 SWKZVMLAOSAPKN-UWVGGRQHSA-N 242.319 1.681 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1ccc(F)cc1F 169217871 FMYNHXMQHKKCAF-TVQRCGJNSA-N 241.281 1.868 0 40 BDAB N#Cc1cc2c(nc1N1C[C@H]3C[C@H]1CO3)CCC2 387603878 WPJMHSBAGLNQDN-NWDGAFQWSA-N 241.294 1.419 0 40 BDAB Cc1ccc2[nH]c(=O)c3ncc(C)n3c2c1 38526364 IIRWITSTDWORDS-UHFFFAOYSA-N 213.240 1.793 0 40 BDAB in-vitro CC(=O)NC1CCN(C2CCCCC2)CC1 95406021 DRMXVMRRIFDJFG-UHFFFAOYSA-N 224.348 1.920 0 40 BDAB C=CC(=O)OC[C@@H](C)OC[C@H](C)OC(=O)C=C 113176793 IPDYIFGHKYLTOM-ZJUUUORDSA-N 242.271 1.238 0 40 BDAB CN1CC[C@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]21 1275044126 MNEVQZYZPRQDSU-WCQYABFASA-N 247.342 1.110 0 40 BDAB Cc1nsc(OC2CN(C(C)(C)C)C2)n1 585652524 PDZZRJQSLJTFSM-UHFFFAOYSA-N 227.333 1.708 0 40 BDAB COc1ccc(CCc2n[nH]c(N)n2)cc1OC 40162894 TUYGTXBQUUCAFY-UHFFFAOYSA-N 248.286 1.189 0 40 BDAB CC1CCC(NC(=O)c2cccnc2N)CC1 50201659 ZXHHKCWWDJXRLZ-UHFFFAOYSA-N 233.315 1.972 0 40 BDAB CC(=O)CSc1nc2ccccc2c(=O)[nH]1 37036 GYFJJTQYHXFGTH-UHFFFAOYSA-N 234.280 1.604 0 40 BDAB O=C(c1ccc(Cl)o1)N1CCOCC1 40462552 BPXJSEUECKMNFO-UHFFFAOYSA-N 215.636 1.405 0 40 BDAB CC[C@@H]1CN(C(=O)Nc2cccnc2)CCO1 40497833 OSQFPJHTTZNHAX-LLVKDONJSA-N 235.287 1.724 0 40 BDAB CC[C@@H](C)[C@]1(C2CCCC2)NC(=O)NC1=O 1695232 DHVVSUYWDAIFLB-PRHODGIISA-N 224.304 1.801 0 40 BDAB CCN(CC)C(=O)CCCCC(=O)OC 1688039 AFYZDHZQDQAGMM-UHFFFAOYSA-N 215.293 1.588 0 40 BDAB COC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 31903328 PDIOHXKGPAPNHU-MRVPVSSYSA-N 234.255 1.848 0 40 BDAB O[C@H](C[n+]1ccccc1)c1cccs1 6567685 RIMUMPPVUKSRKZ-SNVBAGLBSA-N 206.290 1.769 0 40 BDAB Nc1nc(C(F)(F)F)n2c1CCCC2 107310091 LFXRSLNNJCNPHJ-UHFFFAOYSA-N 205.183 1.820 0 40 BDAB O=C(NC1CC1)C1[C@@H]2[C@@H]3C4CC5[C@H]3[C@H]5[C@@H]4[C@@H]12 100586354 XUHHGPGOEJXCPW-VUDWSXFVSA-N 215.296 1.269 0 40 BDAB CC(C)NC(=O)c1ccc2[nH]cnc2c1 33018796 KFFIARYTZSQPRJ-UHFFFAOYSA-N 203.245 1.701 0 40 BDAB COc1ccc(CNC(=O)c2ccn(C)n2)cc1 28576774 VSAJLIGLWXRBAZ-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB CCc1ccc(CN[C@@H](C)C(=O)O)cc1 41689332 MYPXVUWKSKEXHA-VIFPVBQESA-N 207.273 1.812 0 40 BDAB c1cc2[nH]ncc2cc1N[C@@H]1CCNC1 53297826 NEURZYJXEXNEOF-SNVBAGLBSA-N 202.261 1.337 0 40 BDAB Cc1ccnc(OCC(=O)Nc2ccncc2)n1 56906958 VJSHFRQPXINCNN-UHFFFAOYSA-N 244.254 1.198 0 40 BDAB CC(=O)Oc1ccc(/C=C2/N=C(C)OC2=O)cc1 3024287 IIFDOCUPPJXLMD-KPKJPENVSA-N 245.234 1.928 0 40 BDAB COCCNC(=O)c1ccccc1OC 3093795 FCEYRHLBBZBTBR-UHFFFAOYSA-N 209.245 1.071 0 40 BDAB COCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 34218806 YUQUPSUDOOOQRB-NSHDSACASA-N 249.266 1.223 0 40 BDAB in-vitro CS[C@@H](C)C(=O)N(C)Cc1cc(C)on1 43036279 LDUCLEWGQXODCG-QMMMGPOBSA-N 228.317 1.693 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@H]2C1 100615466 KRLUHUHTEQKZGN-JOYOIKCWSA-N 226.320 1.592 0 40 BDAB C[C@@H](NC1CC1)C(=O)Nc1ccccc1 20299944 WZOCSNKLYHIBGU-SECBINFHSA-N 204.273 1.766 0 40 BDAB COc1ccc(Cn2nccc2C(=O)O)cc1 21986933 CLWWXJFWOMDJOY-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB COCCNc1ncnc2ccccc12 1771419 WKUSZUMHMJWPPR-UHFFFAOYSA-N 203.245 1.688 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1ccc(C)cc1 1733598 ADQSGWWTCUWLGD-CMPLNLGQSA-N 206.241 1.782 0 40 BDAB Cc1cc(OCC(F)(F)C(F)F)nc(N)n1 3162977 LINFWRSKANADEH-UHFFFAOYSA-N 239.172 1.646 0 40 BDAB Cc1cc(Br)n2ncnc2n1 35663763 YAPOULIAAODULS-UHFFFAOYSA-N 213.038 1.195 0 40 BDAB O=C(O)Cc1cn2nc(Cl)ccc2n1 2024735 YMOMJMMXKDFINU-UHFFFAOYSA-N 211.608 1.010 0 40 BDAB N[C@H](C(=O)O)c1ccc(F)cc1Br 44713515 XPPHZQBPJQGHIS-ZETCQYMHSA-N 248.051 1.673 0 40 BDAB COCCN1CCC(c2ccnn2C)CC1 58345487 CKUOFMQSHIIUOT-UHFFFAOYSA-N 223.320 1.246 0 40 BDAB CCn1cc(NC(=O)c2scnc2C)cn1 58392839 MDBGCVVVMKOSFA-UHFFFAOYSA-N 236.300 1.920 0 40 BDAB CCc1nnsc1C(=O)N1CCC[C@@H](C)C1 36392774 MYXWVBRMTIKABS-MRVPVSSYSA-N 239.344 1.973 0 40 BDAB c1ccc2nc(NCCn3cccn3)cnc2c1 48446715 JVUZIFOMEMHCHX-UHFFFAOYSA-N 239.282 1.938 0 40 BDAB COCC(=O)NCc1ccc(OC(C)C)nc1 48515905 DFDMWEVIOUQTKJ-UHFFFAOYSA-N 238.287 1.131 0 40 BDAB CN(Cc1ccccc1)C(=O)/C=C/C(=O)O 3887592 LFWYJFPYELUEKZ-BQYQJAHWSA-N 219.240 1.286 0 40 BDAB in-vitro C[C@H](N)CCNC(=O)c1cc2c(s1)CCC2 63170372 ICEYMDCAXIYPIK-QMMMGPOBSA-N 238.356 1.704 0 40 BDAB O=CC(=O)Cc1cccc(Br)c1 91692994 BUKAJWQIRFTAMQ-UHFFFAOYSA-N 227.057 1.760 0 40 BDAB COC(=O)C[C@H](C)NC(=O)c1ccc(C)o1 71809900 YCKUTUDRKXSURU-ZETCQYMHSA-N 225.244 1.269 0 40 BDAB O=C(O)c1noc(-c2cc(F)ccc2F)n1 71047979 CQBKUFWTQFMIAZ-UHFFFAOYSA-N 226.138 1.713 0 40 BDAB in-vitro COC(=O)[C@]1(C)C[C@@H](CO)[C@@H](c2ccccc2)N1 19737182 KKSBHAPHMQGUMS-SCRDCRAPSA-N 249.310 1.261 0 40 BDAB CCO[C@@H]1C[C@H](NS(C)(=O)=O)C1(CC)CC 96454072 LNGAQCLZOPDWSX-VHSXEESVSA-N 249.376 1.519 0 40 BDAB CCOC(=O)[C@H](N)Cc1ccccc1C 61892912 AUCRQTYOSJMLBE-LLVKDONJSA-N 207.273 1.428 0 40 BDAB OC1(CNc2ccccn2)CCOCC1 77217611 KAXVCEXVZACCNE-UHFFFAOYSA-N 208.261 1.035 0 40 BDAB C[C@@H](CO)CSCC(=O)Nc1ccncc1 85252127 BRZZIBOUJHIROM-VIFPVBQESA-N 240.328 1.382 0 40 BDAB O=C(O)[C@@H]1C[C@@H](CC(F)(F)F)CCN1 74150593 PGBQFWQLQVTTHP-WDSKDSINSA-N 211.183 1.392 0 40 BDAB CNS(=O)(=O)c1cc2ccccc2o1 95964599 DOOXWBLEMNCDRE-UHFFFAOYSA-N 211.242 1.341 0 40 BDAB O=S(=O)(C[C@@H]1CCCN1)C1CCCCC1 95908537 WRGOZEXAFHVZMA-JTQLQIEISA-N 231.361 1.486 0 40 BDAB CCc1[nH]nc(NC(=O)c2cc[nH]n2)c1C 79094852 OTNLESFZVCABLO-UHFFFAOYSA-N 219.248 1.256 0 40 BDAB O=C(O)c1[nH]nnc1Nc1ccccc1Cl 28538978 UGZVLRMVKOGWPO-UHFFFAOYSA-N 238.634 1.900 0 40 BDAB CC(C)C[C@@H](N)CN1CCN(C(C)C)CC1 36190241 GXZYHHKWFGMKAX-CYBMUJFWSA-N 227.396 1.386 0 40 BDAB CC1(C)Cc2cc(C(=O)O)c(N)nc2CO1 2750071 SEIKPDUGMRERNQ-UHFFFAOYSA-N 222.244 1.213 0 40 BDAB in-vitro NC(=O)CCCCCCCCCCC(N)=O 3097276 FTZSDHHWPWGCDI-UHFFFAOYSA-N 228.336 1.858 0 40 BDAB biogenic CN(C)[C@@](C)(C(=O)O)c1cccc(F)c1 37358115 RMTYYYQACXYWJO-LLVKDONJSA-N 211.236 1.687 0 40 BDAB COc1ccccc1N[C@H]1CCC[C@H]1N 218875996 UKTIJZJXZYPQDB-ZJUUUORDSA-N 206.289 1.987 0 40 BDAB CN1CCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1 23379464 FCXDHLZFPWXAGS-ZIAGYGMSSA-N 244.338 1.564 0 40 BDAB COC(=O)C[C@@H](C)NCc1ccccn1 35748425 QVNMELJMEQIBIR-SECBINFHSA-N 208.261 1.123 0 40 BDAB C[C@@H](c1cnccn1)N(C)[C@@H]1CCCNC1 70026319 LLZIMHNFJBPJTN-WDEREUQCSA-N 220.320 1.221 0 40 BDAB CC[C@@H](N)c1ccc(N2CCN(C)CC2)nc1C 72224655 SHXCTAYAUDJBCR-CYBMUJFWSA-N 248.374 1.552 0 40 BDAB CC(C)Oc1cccc(CNCCN)c1 41043337 KAAAKOOLJLTOGG-UHFFFAOYSA-N 208.305 1.522 0 40 BDAB COc1ccc([C@](C)(N)C(=O)O)cc1C 41598339 PSCZURPONJGKCX-NSHDSACASA-N 209.245 1.262 0 40 BDAB CCn1cnc2c(N3C[C@H](C)[C@H]3C)ncnc21 521395208 ZQCOIIYXAXWXTD-DTWKUNHWSA-N 231.303 1.691 0 40 BDAB COC(=O)CCCNC(=O)c1ccoc1C 44176738 BKTPCPBWRWGRFT-UHFFFAOYSA-N 225.244 1.271 0 40 BDAB CN(C)CCCN[C@@H]1CCCSC1 61571372 QVNVTJOAMNKSPR-SNVBAGLBSA-N 202.367 1.423 0 40 BDAB NC(=O)CCCOC(=O)c1ccncc1Cl 83772576 AKVXISPJLVVCSD-UHFFFAOYSA-N 242.662 1.157 0 40 BDAB CC[C@H](C)CS(=O)(=O)N[C@H](C)C1CC1 84721737 BMBVIDKJOSYNNK-DTWKUNHWSA-N 219.350 1.750 0 40 BDAB O=C(O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1Cl 40449447 MLVZUUPFXGUZTA-APPZFPTMSA-N 239.658 1.254 0 40 BDAB CC(C)Cn1cc([C@@H](O)C2(CN)CCC2)cn1 85395874 QMDWJRGFFCXERV-GFCCVEGCSA-N 237.347 1.702 0 40 BDAB CN(C)[C@@H]1CCCN(CC2(C)COC2)CC1 429531330 RIAQFVBCUFZUSM-GFCCVEGCSA-N 226.364 1.439 0 40 BDAB NC[C@H]1CCCCN1Cc1cc(C2CC2)[nH]n1 96523600 XJFCNWYOOWCIBZ-GFCCVEGCSA-N 234.347 1.600 0 40 BDAB CCn1c([P@@](C)(=O)O)nc2cc(N)ccc21 95617962 ZHMSWJLBSGBNHH-UHFFFAOYSA-N 239.215 1.164 0 40 BDAB CCCn1cc(C(=O)O)c(Br)n1 96529681 WZLAVKXIWVDWJE-UHFFFAOYSA-N 233.065 1.754 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(Cc1cccc(C)n1)C2 247854200 BWPMXPJKHGQEOV-YUTCNCBUSA-N 232.327 1.999 0 40 BDAB Cc1cnn(C)c1NCc1cnn(C)c1C 256050101 CRCPZSDAAZICGQ-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB Cc1cc(N2CCOC[C@H]2c2ccn[nH]2)ncn1 257238945 HNFFHHYCAQPQAP-NSHDSACASA-N 245.286 1.086 0 40 BDAB FC(F)n1nccc1CNC[C@@H]1CCCO1 256054247 VOZHFPGMVZFDKA-VIFPVBQESA-N 231.246 1.547 0 40 BDAB CC[C@@H]1C(=O)NN=C1c1cccc(C)c1 634581667 AGPNFKSXOKZRJH-JTQLQIEISA-N 202.257 1.855 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H]2CF)n1C 294080533 NHHLZNLSCJVUNW-JTQLQIEISA-N 224.279 1.908 0 40 BDAB Cn1c(Cl)ccc(Br)c1=O 95932306 OCLAGCKEZUTYND-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB FC(F)(F)CNCc1cnn(CC2CC2)c1 575415207 ZSGKYFVVQOYQSD-UHFFFAOYSA-N 233.237 1.945 0 40 BDAB CC(C)n1ncc2c1C[C@H]1CC[C@H]2[C@@H]1N 575425844 XXZXIZRBHILPDF-KBVBSXBZSA-N 205.305 1.841 0 40 BDAB Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1N 95917693 JNKBUJAFXQDSGY-GBIKHYSHSA-N 202.301 1.721 0 40 BDAB CCc1c(Cl)ncnc1SCC(=O)OC 82573219 NICIAIBIPTWEIJ-UHFFFAOYSA-N 246.719 1.958 0 40 BDAB O=C1N=CN=C2CN(Cc3ccccc3)CC[C@@H]12 35269843 ARGXWQQETZHTBW-GFCCVEGCSA-N 241.294 1.518 0 40 BDAB in-vitro NC(=O)OC[C@H]1CSC2(CCCCC2)O1 5374747 WXAUMUJAOKGUCL-QMMMGPOBSA-N 231.317 1.874 0 40 BDAB O=c1[nH]n(-c2ccccc2)c(=O)c2cccnc12 12377080 BXRNFFWFIDIHDR-UHFFFAOYSA-N 239.234 1.074 0 40 BDAB CCOC(=O)CCCn1ccc(C(=O)OC)n1 12395926 VYYQYMCKWQKYGV-UHFFFAOYSA-N 240.259 1.013 0 40 BDAB OC1CCN(Cc2ccc(Cl)nc2)CC1 19270817 GUNJRFOCPKOMIX-UHFFFAOYSA-N 226.707 1.692 0 40 BDAB COc1ccc(-c2nnc(SC)[nH]c2=O)cc1 19689566 MKOPZSZVCLBBLD-UHFFFAOYSA-N 249.295 1.562 0 40 BDAB C[C@@H](NCc1cccc(Cl)c1)C(=O)O 19787708 XIHGMNSNGOKCMA-SSDOTTSWSA-N 213.664 1.903 0 40 BDAB O[C@H](c1cnc2ccccn12)C(F)(F)F 1796922 YKEKXCVCXSYJJF-MRVPVSSYSA-N 216.162 1.930 0 40 BDAB Nn1cnnc1SCc1ccccc1Cl 5605781 GNPAIGXBBNXSLU-UHFFFAOYSA-N 240.719 1.938 0 40 BDAB COc1ccc(CNC(=O)[C@H]2CCCN2)cc1 19413494 MQUGREMJNSYSJA-GFCCVEGCSA-N 234.299 1.063 0 40 BDAB COc1ccc(C(=O)N(C)C)c(OC)c1 5508932 WQSSLCQIRPDSDA-UHFFFAOYSA-N 209.245 1.406 0 40 BDAB COc1ccc(NC(=S)NC(C)C)cn1 7529774 WMGNFGWCEXDCLT-UHFFFAOYSA-N 225.317 1.785 0 40 BDAB CC(C)(C)N1CC(Oc2ccccn2)C1 585654674 KMBQOZNUZVPEIS-UHFFFAOYSA-N 206.289 1.943 0 40 BDAB COc1ccc(C(=O)NC(C)C)cc1N 20155890 ORIHEBFNONPUMF-UHFFFAOYSA-N 208.261 1.416 0 40 BDAB in-vitro CN(Cn1nc(O)ccc1=O)c1ccccc1 51474 YNOMHTHTKPLISS-UHFFFAOYSA-N 231.255 1.043 0 40 BDAB O=C(Cc1cccc[n+]1[O-])c1ccc(O)cc1O 491324 SQMDTNYZPGWNAZ-UHFFFAOYSA-N 245.234 1.157 0 40 BDAB biogenic CC[C@@H]1CO[C@@H](C)CN1Cc1cc(C)on1 40473984 ATKXBYDWVGRQBY-CMPLNLGQSA-N 224.304 1.982 0 40 BDAB COC(=O)c1c(OC)cccc1C(=O)O 1613638 XRDBRNRBSFWBBN-UHFFFAOYSA-N 210.185 1.180 0 40 BDAB CCOC(=O)[C@H](CCSC)N(C)C 1677422 FAUGGBDSWQMGDX-QMMMGPOBSA-N 205.323 1.233 0 40 BDAB CCOC(=O)CC[C@@]1(C)OC[C@@H](COC)O1 1688031 GBJCKNLHNSXPAM-KOLCDFICSA-N 232.276 1.108 0 40 BDAB CCOCCON1C(=O)c2ccccc2C1=O 3110651 GMKCBRDANSLSPD-UHFFFAOYSA-N 235.239 1.251 0 40 BDAB CCc1n[nH]c(SCc2nnc(C)o2)n1 7604742 CQSRDYDMIKVDIL-UHFFFAOYSA-N 225.277 1.351 0 40 BDAB C[C@H](NC(=O)c1ccc[nH]c1=O)c1ccccn1 29600471 VVIYPDMPXULHFL-VIFPVBQESA-N 243.266 1.261 0 40 BDAB COc1cc(N)ccc1NC(=O)CN1CCCC1 8703619 MXZLESREHWGFPQ-UHFFFAOYSA-N 249.314 1.312 0 40 BDAB COc1ccc(OC)c(C(=O)CC(C)=O)c1 101836461 IWGWZCMYHSKSRE-UHFFFAOYSA-N 222.240 1.866 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)OCCO2 32765408 DWJIUUBLGMBVEW-ZJUUUORDSA-N 225.288 1.008 0 40 BDAB CN1CCCN(C(=O)c2ccoc2)CC1 32841456 MEELMCWYADFWGJ-UHFFFAOYSA-N 208.261 1.057 0 40 BDAB Cc1cc(C)n(C2CN(Cc3cccnc3)C2)n1 71880619 JXMXLOUHDKLSQI-UHFFFAOYSA-N 242.326 1.952 0 40 BDAB CC(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 102706275 SBUPRJCPIBHZOI-DBIOUOCHSA-N 231.295 1.592 0 40 BDAB O=c1c2ccccc2nc2n1CCCC2 518786 LMDWOGWJYVSXEP-UHFFFAOYSA-N 200.241 1.733 0 40 BDAB biogenic,in-vitro Cc1noc(CCCC(=O)NCc2ccco2)n1 41618964 CPFISPMYMILANC-UHFFFAOYSA-N 249.270 1.610 0 40 BDAB CC(C)c1cc(N2CCNC(=O)C[C@@H]2C)ncn1 71890897 ZKYAPOQDEQTKFZ-JTQLQIEISA-N 248.330 1.315 0 40 BDAB CC[C@H](C)N(CC(=O)O)C(=O)c1cccnc1 37589351 NCAZAMJXFCYXPY-VIFPVBQESA-N 236.271 1.407 0 40 BDAB CC(C)CNCCCCn1ccccc1=O 53500458 UQVWBPXVFZZBSJ-UHFFFAOYSA-N 222.332 1.874 0 40 BDAB Cn1cc(C(=O)Nc2cc(F)ccc2F)cn1 27937754 QZSJIESJCWHANW-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB CC(C)(C)CCS(=O)(=O)NCC1(CO)CC1 89643019 CJXKBPQVQOCYDB-UHFFFAOYSA-N 249.376 1.115 0 40 BDAB O=C(O)c1cc(CN2CCc3ccccc32)on1 42416932 QFMHJWZMYBDEFP-UHFFFAOYSA-N 244.250 1.936 0 40 BDAB COc1ccc(NC(=O)c2ccoc2)cn1 12528571 JFMXNZKIXIYNRW-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB Cc1nnc(N2[C@H]3CC[C@H]2CC(O)C3)s1 115954641 GMPBGXQHZZXEPV-YUMQZZPRSA-N 225.317 1.339 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)N2CCOCC2)cc1 23623133 WBECALGOJXFYND-LBPRGKRZSA-N 248.326 1.654 0 40 BDAB C[C@H](NC(=O)/C=C/C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2 106263410 WQGNQWAISCVIII-IQDLRCMOSA-N 237.299 1.568 0 40 BDAB O=C(c1cnccn1)N1CCO[C@H]2CCCC[C@H]21 44969883 CALYYVKVKPDEMM-NEPJUHHUSA-N 247.298 1.260 0 40 BDAB O=C(Nc1cccc(F)c1)N(CCO)C1CC1 37989526 ZLTRGNFOIGPFLQ-UHFFFAOYSA-N 238.262 1.814 0 40 BDAB CCC[C@H](O)c1c(OC)cc(=O)oc1C 31164111 RFMLGGZXHGTKIG-QMMMGPOBSA-N 212.245 1.790 0 40 BDAB biogenic,in-vitro O=C(O)c1cccnc1OCC(F)(F)F 12997612 HNTZJRQSJJHBLG-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB in-vitro O=C(O)[C@@H]1CCCN1Cc1ccc(F)cc1 3747876 HUJIRQKJJFAXHV-NSHDSACASA-N 223.247 1.875 0 40 BDAB Sc1nnc([C@@H]2COc3ccccc3O2)[nH]1 13556312 WDUGNJIRKJHDNF-QMMMGPOBSA-N 235.268 1.606 0 40 BDAB in-vitro Cc1c(Cl)ccc2c1NC(=O)C21OCCO1 4110711 NPTFCJDFWWFDCG-UHFFFAOYSA-N 239.658 1.800 0 40 BDAB COc1cc(CCN)ccc1OC(F)F 4206428 URLINGHNVATZQW-UHFFFAOYSA-N 217.215 1.798 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)NCc1cnn(C)c1 13745616 QLUJXQYPMHYOAN-MRVPVSSYSA-N 210.281 1.018 0 40 BDAB CC(C)(C)c1cc(NS(C)(=O)=O)no1 13948475 MNQFZUJSHKKXHN-UHFFFAOYSA-N 218.278 1.344 0 40 BDAB Cc1ccc(OCCN(C)S(C)(=O)=O)cc1 65521176 WACUKKPLEFKMGI-UHFFFAOYSA-N 243.328 1.265 0 40 BDAB Cc1cc([C@@H]2CCCCN2C=O)cnc1N 72218472 XVKOWDRTWBTDGV-NSHDSACASA-N 219.288 1.656 0 40 BDAB Cc1nnc(S[C@@H]2CCOC2=O)s1 6861513 OPDCBZFAHGFCGE-RXMQYKEDSA-N 216.287 1.254 0 40 BDAB Cc1cc(Br)cnc1NC(N)=S 80052656 OGQFHROQBUNGAO-UHFFFAOYSA-N 246.133 1.808 0 40 BDAB COc1cccc(NC(=O)[C@H]2CCCN2)c1 19409642 QZMGQWNJVIMGHM-LLVKDONJSA-N 220.272 1.386 0 40 BDAB Cc1cnn(C2CN(Cc3cc(C)no3)C2)c1 72253858 YGEZAHQIFJPSCY-UHFFFAOYSA-N 232.287 1.545 0 40 BDAB COC(=O)c1cc(CNc2nc(C)no2)c[nH]1 97045262 VATGRFGZBCBTHC-UHFFFAOYSA-N 236.231 1.105 0 40 BDAB COC(=O)c1ccc(N[C@@H]2C=CCCC2)nn1 95411595 HNPGGMZTKZYXLJ-SECBINFHSA-N 233.271 1.784 0 40 BDAB CCNC(=O)N1CC=C(C(F)(F)F)CC1 95440970 HSZSILQDSMYXFR-UHFFFAOYSA-N 222.210 1.910 0 40 BDAB Cn1cc(-c2cccc(C(=O)O)n2)cn1 74208958 UCTPMLROGQFFOW-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB CS(=O)(=O)N[C@@H]1CCOC2(CCCCC2)C1 89486680 AYJBAKYFPGQPII-SNVBAGLBSA-N 247.360 1.418 0 40 BDAB COc1cc(C)ccc1OCc1cc(N)nn1C 408716084 ISGUGTUECPUSAO-UHFFFAOYSA-N 247.298 1.898 0 40 BDAB CCC[C@H](C)C(=O)N1CCN(C(C)=O)CC1 32873668 JQEODDDYSOWQMX-JTQLQIEISA-N 226.320 1.113 0 40 BDAB COC(=O)C[C@H](C)NCCc1ccccc1 35748252 IAXUABQEBZQZRK-NSHDSACASA-N 221.300 1.770 0 40 BDAB CC1(C)c2cc(F)ccc2N[C@@H]1C(=O)O 218696898 KFIFCPGFRCFBRQ-SECBINFHSA-N 209.220 1.982 0 40 BDAB COC(=O)c1ccc(COC(C)=O)cc1 32205956 HQTKRZQPZMGMAP-UHFFFAOYSA-N 208.213 1.536 0 40 BDAB COC(=O)C1CCC(O)(C(F)(F)F)CC1 211832407 YJYUTLOIOGSPCI-UHFFFAOYSA-N 226.194 1.643 0 40 BDAB CCN1CCCC[C@H]1c1ccnc(N)n1 72361079 CDHGKCODVQRJJN-JTQLQIEISA-N 206.293 1.606 0 40 BDAB CN[C@@H](C)CCc1ccc2c(c1)OCO2 6020671 IDARAQGFZJPPNW-VIFPVBQESA-N 207.273 1.956 0 40 BDAB biogenic,in-vitro COC(=O)c1ccc(N)c(OCC2CC2)c1 36765593 LQRZHIVYZGWFGB-UHFFFAOYSA-N 221.256 1.844 0 40 BDAB CCOC(=O)c1cnc(OC)cc1OC 71256167 CDTWKIZOXVFXGG-UHFFFAOYSA-N 211.217 1.276 0 40 BDAB Cc1cnc(Br)c(C(=O)O)c1 39340756 VUHNQAPNIYGXDO-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB O=C(O)CN1CC[C@H](c2ccccc2F)C1 77335111 CHEWANCEKKIGKM-VIFPVBQESA-N 223.247 1.700 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@@H](C)NC(C)=O 33019214 KQKNAYSEKNMBKD-KOLCDFICSA-N 226.320 1.302 0 40 BDAB O=C(O)CCOc1cc(F)ccc1F 70916486 KWZZGDYPPDQVSB-UHFFFAOYSA-N 202.156 1.818 0 40 BDAB COC(=O)[C@@H]1C[C@@H](N)c2cc(F)ccc2O1 40546784 GKJNKHRZXFQWAP-SCZZXKLOSA-N 225.219 1.150 0 40 BDAB O=C(O)C1(c2ccc(F)cc2)CCNCC1 41241952 QFHFMHREPUBQBP-UHFFFAOYSA-N 223.247 1.532 0 40 BDAB CN(CCC(=O)O)CCc1ccc(F)cc1 49820030 BWWFLZQBAPMMHM-UHFFFAOYSA-N 225.263 1.775 0 40 BDAB COc1ccc2c(c1OC)CC[C@@H]2NN 199523218 ZHCNWCOGRBPLMV-VIFPVBQESA-N 208.261 1.154 0 40 BDAB COCCO[C@@H]1CCCN(C2CCC2)C1 194739942 DLEOGHKETMJCHM-GFCCVEGCSA-N 213.321 1.666 0 40 BDAB CCOC(=O)c1ccc2c(c1)C[C@H](CN)O2 40449199 VYUFYLACNZGLTJ-SNVBAGLBSA-N 221.256 1.126 0 40 BDAB CC(C)C(CNC(=O)NC[C@H](C)CO)C(C)C 194693763 FCMACFZYLKFFNI-NSHDSACASA-N 244.379 1.842 0 40 BDAB O=C(O)c1cnn2c1N[C@H](c1cccc(F)c1)C2 96530305 ZQWIZSOEIRRAAV-JTQLQIEISA-N 247.229 1.887 0 40 BDAB C/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2C)C1 96432035 PSDMYMFLJYSPPH-SIPBPCOTSA-N 248.326 1.244 0 40 BDAB Cc1nn(-c2nc3ccccc3[nH]2)cc1O 96286872 QIVZGUJHYRRCQG-UHFFFAOYSA-N 214.228 1.763 0 40 BDAB CC(C)(C)OC(=O)N1CC(N)(C(F)F)C1 258358957 XCCNQCXPGSQACR-UHFFFAOYSA-N 222.235 1.200 0 40 BDAB COC(=O)c1ccn(Cc2ccccc2F)n1 675031470 LCXIOCULXUATKM-UHFFFAOYSA-N 234.230 1.857 0 40 BDAB O=C(O)CCCN1CCOc2ccccc2C1 63012893 UCZCRVLJNIJMEI-UHFFFAOYSA-N 235.283 1.746 0 40 BDAB Cc1ncn(CC(=O)N(C)CC(F)(F)F)c1C 71904313 VQLXNAKQCGZEAW-UHFFFAOYSA-N 249.236 1.521 0 40 BDAB CCc1ccc(O)c(C(=O)N2CCC2)c1 78650787 RTTCUKDDDFTWAI-UHFFFAOYSA-N 205.257 1.801 0 40 BDAB N[C@@H](C(=O)N1CCCCC1)c1ccccc1 95864175 LBYPZAJJZOBPHA-GFCCVEGCSA-N 218.300 1.699 0 40 BDAB in-vitro CN(C)c1ncnc2sc3c(c12)CCNC3 96024119 AGIQGKWSPBAAKD-UHFFFAOYSA-N 234.328 1.403 0 40 BDAB COC(=O)[C@@H](C)CN(C)c1ncc(Cl)cn1 96483122 FVZUHIYGCBQRGQ-ZETCQYMHSA-N 243.694 1.375 0 40 BDAB COc1nn(C)cc1C(=O)Nc1ccccc1C 9069754 IHQJEWVZPZFUOO-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB O=C(O)c1[nH]c(=O)[nH]c1-c1cccc(F)c1 16158298 OAJKEHSHJIUGIR-UHFFFAOYSA-N 222.175 1.207 0 40 BDAB CN1C(=O)C[C@@]2(C)c3cc(O)ccc3N(C)[C@H]12 5551160 OUOZACPLMOXOSK-OLZOCXBDSA-N 232.283 1.288 0 40 BDAB COc1ccc2nccc(CNC[C@@H](C)O)c2c1 5929889 IXKWRQUPQRPWLK-SNVBAGLBSA-N 246.310 1.714 0 40 BDAB COCCN1CC[C@H](O)[C@@H]2CCCC[C@@H]21 15319276 AHGSGJBYLULRAA-WOPDTQHZSA-N 213.321 1.258 0 40 BDAB CCOCC(=O)Nc1ccc(C)cc1N 20157121 XHPLRZQOXFAVQI-UHFFFAOYSA-N 208.261 1.552 0 40 BDAB CCOc1ncc(C(=O)O)cc1Cl 22218404 KFJJKOQGQVNZEN-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB in-vitro COC(=O)C[C@@H]1c2ccccc2CCN1C 23623084 WGGDSYREZHBGJJ-GFCCVEGCSA-N 219.284 1.779 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)[C@H](N)CC(C)C 36736530 OUXJXKCOPDSPQN-SECBINFHSA-N 224.308 1.338 0 40 BDAB CN1CCC(CC(=O)N2CCCCC2)CC1 74920894 AEBYRFPQRSOPRT-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB Cn1cccc(C(=O)N[C@@H]2CCC[C@H]2F)c1=O 585385619 DWNZOJIXUGQETB-NXEZZACHSA-N 238.262 1.006 0 40 BDAB O=C(O)[C@@H]1CS[C@H](c2cccc3[nH]ccc23)N1 13572918 ROGPMJUBRBCGPW-WDEREUQCSA-N 248.307 1.956 0 40 BDAB OCC[C@@H]1CCCCN1Cc1cccnc1 50104889 GNJZXQZDIAPBEM-ZDUSSCGKSA-N 220.316 1.819 0 40 BDAB NCCCCS(=O)(=O)c1ccc(F)cc1 20223512 STEBBTLPWRFBHC-UHFFFAOYSA-N 231.292 1.338 0 40 BDAB O=C(O)[C@H](Cn1cnc2ccccc21)NC1CC1 45434139 JLVYRWYCXJBGFP-NSHDSACASA-N 245.282 1.242 0 40 BDAB CCNC(=O)[C@@H](CC)Oc1cccc(OC)c1 20461050 SBUALXGGAOKAOQ-GFCCVEGCSA-N 237.299 1.989 0 40 BDAB CCCCOCCOCCOC(=O)CC(C)=O 1670536 KFTQDDKYVVHNMK-UHFFFAOYSA-N 246.303 1.342 0 40 BDAB O=C(O)CNC(=O)CCCC1CCCCC1 2569652 NVIWTVZYABXHIM-UHFFFAOYSA-N 227.304 1.938 0 40 BDAB N=C(N)SCC(=O)N1CCCCCCC1 29335550 ZACKTQYYCBEZSP-UHFFFAOYSA-N 229.349 1.406 0 40 BDAB Cc1ccc(Nc2cc(=O)[nH]c(N)n2)cc1C 8617773 YLPAIUNHKSJUQZ-UHFFFAOYSA-N 230.271 1.713 0 40 BDAB Cc1ccccc1OCC(=O)Nc1ncccn1 383096 RVLJKTAZWJQYCR-UHFFFAOYSA-N 243.266 1.803 0 40 BDAB Cc1cc(C)n(CCNC(=O)C2CC2)n1 28228937 YKBNVUHJRCOVIV-UHFFFAOYSA-N 207.277 1.026 0 40 BDAB CCOc1ccccc1C(=O)N1CCNC[C@@H]1C 54369719 MWQUVERAWNQTLG-NSHDSACASA-N 248.326 1.519 0 40 BDAB CCCCNS(=O)(=O)c1cccc(F)c1 33047977 GFLVQFKGTUVSLS-UHFFFAOYSA-N 231.292 1.904 0 40 BDAB CCCNC(=O)c1ccc(C(=O)NCCC)nc1 2747527 SMXDRNPDMOXPFY-UHFFFAOYSA-N 249.314 1.361 0 40 BDAB COc1cc(C(=O)O)c(OC)c(OC)c1OC 12153840 AJNOMVUCBQJKGC-UHFFFAOYSA-N 242.227 1.419 0 40 BDAB biogenic Cc1cc(=O)[nH]c2nn(C(C)C)c(C)c12 12397809 GLWGSCCUHBKJHD-UHFFFAOYSA-N 205.261 1.922 0 40 BDAB Cc1ccnc(NC(=S)NC(=O)C(C)C)c1 21596345 GHERCRZKPXMCCV-UHFFFAOYSA-N 237.328 1.859 0 40 BDAB CCc1noc(C)c1C(=O)NCc1cc[nH]n1 40693357 IWNXDWUEBJSUOO-UHFFFAOYSA-N 234.259 1.199 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@H]1CCCO1 804610 XXGRFNKOCWEKIM-SNVBAGLBSA-N 209.220 1.943 0 40 BDAB CC(C)C(=O)NC(=S)Nc1ncccc1O 21596355 PRVSQROJHXADRM-UHFFFAOYSA-N 239.300 1.256 0 40 BDAB CCO[C@H]1CCCN(C(=O)[C@@H]2CCCCN2)C1 42424842 VMSPHFYUYXNVTI-RYUDHWBXSA-N 240.347 1.156 0 40 BDAB Cc1nc2ccccc2nc1SCC(N)=O 3073826 DLZBQIFFJPYIMW-UHFFFAOYSA-N 233.296 1.516 0 40 BDAB C[C@H](Cc1ccc(O)cc1)NCc1cnn(C)c1 105447502 QNXVRGRHRGLTNH-LLVKDONJSA-N 245.326 1.847 0 40 BDAB CNc1cccc(C(=O)Nc2nncs2)n1 51068134 ICFLTYCNZOLNGL-UHFFFAOYSA-N 235.272 1.227 0 40 BDAB O=C(O)CCNC(=O)c1ccc(F)cc1F 12504820 SSYWEPJEANUKJE-UHFFFAOYSA-N 229.182 1.169 0 40 BDAB in-vitro COC(=O)c1cc(OC)nc(-c2ccccc2)n1 52507923 ARNMGZKALBHAPS-UHFFFAOYSA-N 244.250 1.939 0 40 BDAB CC(=O)c1cc(F)c(NS(C)(=O)=O)c(F)c1 116289585 UGIVDXDCLWNMCP-UHFFFAOYSA-N 249.238 1.539 0 40 BDAB Cc1cc2cn[nH]c2c2c1NC(=O)C2=O 57218752 UNJOVLULWROYRP-UHFFFAOYSA-N 201.185 1.006 0 40 BDAB CC(C)NC(=S)NC(=O)c1ccc(F)cc1 2136316 HRJSMBFTRLVBSJ-UHFFFAOYSA-N 240.303 1.838 0 40 BDAB Cc1ccc(C)n1C1CCN([C@@H](C)C(N)=O)CC1 58331125 BDDNSSDNWLNNDW-LBPRGKRZSA-N 249.358 1.616 0 40 BDAB Cc1cc(S[C@@H]2C[C@@H](C)OC2=O)nc(C)n1 48343920 BNWIZHKNCZVYKK-VXNVDRBHSA-N 238.312 1.890 0 40 BDAB NC(=O)CN1CCC[C@@H]1Cc1ccccc1 12865295 DCVXIZALJXOJQN-GFCCVEGCSA-N 218.300 1.179 0 40 BDAB CCC(C)(C)NC(=O)[C@H]1CC(=O)N(C(C)C)C1 8273997 JNMVDLZWHYZKTI-JTQLQIEISA-N 240.347 1.548 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1ccc(F)cc1 5468685 WRQRREUZXGEQNH-QMMMGPOBSA-N 231.292 1.903 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2)CN1 14632557 ILLUMTUCHYNOSS-QWRGUYRKSA-N 239.246 1.108 0 40 BDAB COC(=O)c1nn(CC(C)C)cc1Cl 408716027 IDGQVLUUQKCXOS-UHFFFAOYSA-N 216.668 1.979 0 40 BDAB CC[C@H](C)[C@H](O)CNC(=O)Nc1cccnc1 69777151 QFUVYGYJVXOEAO-GXSJLCMTSA-N 237.303 1.610 0 40 BDAB CC(C)c1c(O)nc2n(c1=O)CCS2 9128835 XNOHDWALWPLBNA-UHFFFAOYSA-N 212.274 1.178 0 40 BDAB Cc1cc(CN2CCOCC2)c(C)cc1O 19596930 RIQXULCAEXVXDY-UHFFFAOYSA-N 221.300 1.841 0 40 BDAB COC(=O)Cc1cc(F)ncc1Br 307184383 FGOBSQSDJWUYHL-UHFFFAOYSA-N 248.051 1.699 0 40 BDAB C[C@@H](CO)SCC(=O)N1CCCCCC1 96430350 ZYFMNBBBSTVJOP-JTQLQIEISA-N 231.361 1.503 0 40 BDAB Cn1ncnc1NC(=O)CCC1CCCC1 89741189 OALWVBULRRMUFR-UHFFFAOYSA-N 222.292 1.724 0 40 BDAB COCc1nsc(NC(=O)[C@H]2C[C@@H]2C)n1 97086441 WEKSRNAAESYHBI-WDSKDSINSA-N 227.289 1.279 0 40 BDAB O=C1Nc2ccccc2C[C@@H]1CCCO 64874315 VXSXTFDFCZMXHK-JTQLQIEISA-N 205.257 1.570 0 40 BDAB CCCC(=O)NCC(=O)OC[C@@H]1C[C@@H]1C 84739860 CVJUPSYHJGZBGP-IUCAKERBSA-N 213.277 1.102 0 40 BDAB CC(C)[C@@](C)(O)CNc1cc(Cl)nc(N)n1 78620356 JJUWFWGIYOKEJX-JTQLQIEISA-N 244.726 1.531 0 40 BDAB O=C(Nc1nc(C(=O)O)co1)c1ccsc1 74934415 HOCHTYIZEPEEFN-UHFFFAOYSA-N 238.224 1.687 0 40 BDAB OCC[C@@H](c1ccccc1)N1CCOCC1 31938710 OEDZWYHYDHTDHC-ZDUSSCGKSA-N 221.300 1.442 0 40 BDAB C[C@@H]1C[C@H](N)c2ccccc2S1(=O)=O 35752094 ZGKBUKWATUFQGG-APPZFPTMSA-N 211.286 1.252 0 40 BDAB COc1c[nH]c(C(=O)NCCC(C)C)cc1=O 524732813 PRJQNRLKQJYMIC-UHFFFAOYSA-N 238.287 1.159 0 40 BDAB CSc1nc2ncnc(Cl)c2[nH]1 4429573 XHWYRUKTTGPAAK-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB CC(=O)Sc1nc2ccccc2c(=O)n1O 32117880 LBXJJROWZPSPLA-UHFFFAOYSA-N 236.252 1.272 0 40 BDAB NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1 36753483 MPGPMSJVDLXQSL-UHFFFAOYSA-N 243.310 1.731 0 40 BDAB CC[C@H](c1ccccc1)N(C)C(=O)[C@H](C)N 79421258 DCHFAJJXEQGGDU-CMPLNLGQSA-N 220.316 1.943 0 40 BDAB Cc1ccccc1CN1CCN[C@@H](C)C1 71509111 AHSCUBOOOJRZMJ-LBPRGKRZSA-N 204.317 1.789 0 40 BDAB Nc1cc2c(cc1OCC1CC1)OCO2 217725975 MPEWINQUAKIFII-UHFFFAOYSA-N 207.229 1.786 0 40 BDAB COc1cc(C(=O)O)nn1-c1cccc(C)c1 72209297 RGWIOYCXEREJSO-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB COCCCNC(=O)[C@@H](C)NC1CCCC1 34938752 JMUYJJYISVPCCT-SNVBAGLBSA-N 228.336 1.060 0 40 BDAB CN(C)C(=O)c1cc(Br)ccc1O 32719944 NRJKISHYVYHGAK-UHFFFAOYSA-N 244.088 1.857 0 40 BDAB COCCNCc1c[nH]nc1-c1cccnc1 37186405 DFPLXMSQMCMNCZ-UHFFFAOYSA-N 232.287 1.208 0 40 BDAB CC[C@@H]1CN([C@H](C(N)=O)c2ccccc2)CCO1 34871966 ZRIAGSDXWOUEKL-OLZOCXBDSA-N 248.326 1.324 0 40 BDAB CCOc1cc(C(=O)O)nn1-c1ccccc1 72209291 GQYFCRPKJMQJII-UHFFFAOYSA-N 232.239 1.969 0 40 BDAB O=C(OCC1CCNCC1)C1CCCC1 42769353 RSRXLWQVGNOVGJ-UHFFFAOYSA-N 211.305 1.719 0 40 BDAB Nc1nn(-c2ccccc2)nc1C(F)(F)F 89261799 OTIQGNJHOAJRBQ-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CCN1CCC[C@](O)(CNCc2ccccn2)C1 46087890 ZHGARTLEEXHEKU-AWEZNQCLSA-N 249.358 1.018 0 40 BDAB C[C@H]1CCCN(c2ccncc2CN)C1 88114699 UISRPZWNRQHEQU-JTQLQIEISA-N 205.305 1.777 0 40 BDAB NN[C@@H](Cc1ccncn1)c1ccccc1 199538026 YQEVOPLCPFPCDM-LBPRGKRZSA-N 214.272 1.224 0 40 BDAB O=c1[nH]c2cc3c(cc2[nH]1)OC(F)(F)O3 96319556 AJSDHVWINVPXEZ-UHFFFAOYSA-N 214.127 1.178 0 40 BDAB CO[C@@H](C)c1noc(-c2cc(C)[nH]n2)n1 96461127 HSLAIQMIKPLYIG-LURJTMIESA-N 208.221 1.476 0 40 BDAB O=C1N(c2ccsc2)CC[C@]12CCCNC2 96224582 FFLBIZRFJFAWPS-LBPRGKRZSA-N 236.340 1.855 0 40 BDAB Cc1ccoc1C(=O)N[C@H]1CCO[C@@H]1C 95449688 GQSPOBFRSAOATQ-BDAKNGLRSA-N 209.245 1.495 0 40 BDAB CCN(CC)[C@@H]1CCO[C@]2(CCNC2)C1 96208246 QRPRDHNWVFJXSD-VXGBXAGGSA-N 212.337 1.239 0 40 BDAB CCN(CC)CC(=O)N[C@H]1CCCC[C@@H]1OC 96441002 FBUCHYCIFQWLAA-RYUDHWBXSA-N 242.363 1.402 0 40 BDAB CNC(=O)Cc1nc(CC(C)C)cs1 96459120 BHNUANRFBWZFIE-UHFFFAOYSA-N 212.318 1.630 0 40 BDAB c1cnc(N2CCC3(CC2)COC3)nc1 96051214 YEJHRTMXMRJDKZ-UHFFFAOYSA-N 205.261 1.093 0 40 BDAB O=C(O)[C@@H]1CC[C@]2(C1)SCCC[S@]2=O 252515197 HVLDNISSDAHJJI-UKXBGOPOSA-N 234.342 1.453 0 40 BDAB C[C@@H](NC(=O)c1ccc(N)s1)C1CC1 256053784 SVNDDVYOJSHKOI-ZCFIWIBFSA-N 210.302 1.859 0 40 BDAB O=c1cc(-c2ccccc2)[nH]c2nccn12 100143164 LIVRRAQTIFBFHC-UHFFFAOYSA-N 211.224 1.690 0 40 BDAB O=C1Cc2c(ncc(Cl)c2Br)N1 44712702 QYVMKGUXHHDJPM-UHFFFAOYSA-N 247.479 1.992 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC(CO)(CF)C1 953118704 SZLWYSVOQFBANJ-UHFFFAOYSA-N 219.256 1.185 0 40 BDAB CCOC(=O)[C@@]1(C(F)(F)F)C[C@@H]1C(=O)O 1690143369 FLYNGOWDBUODRZ-CLZZGJSISA-N 226.150 1.203 0 40 BDAB O=c1c2ncccc2ncn1CC1CC1 1888842892 ZOMGTFUURYAGFA-UHFFFAOYSA-N 201.229 1.202 0 40 BDAB CS(=O)(=O)c1c(N)cccc1C(F)(F)F 604221821 ROUNBPQYGVBUIJ-UHFFFAOYSA-N 239.218 1.691 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]12CC[C@H](N)C2 606301593 OBVRPRABJWWRJS-CABZTGNLSA-N 226.320 1.877 0 40 BDAB CCCn1c(CCN)nc2cc(C(=O)O)ccc21 225294119 OVWZZYQWKKMDFT-UHFFFAOYSA-N 247.298 1.646 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CNCC12CC2 114549489 RFPGLKQZFNBZQW-VIFPVBQESA-N 226.320 1.605 0 40 BDAB Cc1cccc2c1CN1CC(=O)N=C1N2 5161233 QMIGUHOZYORBPK-UHFFFAOYSA-N 201.229 1.119 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc2c(c1)CCC2 12932123 QKFHISCSVGWMLK-SNVBAGLBSA-N 233.311 1.940 0 40 BDAB Cc1cc(C)c2c(NC(N)=S)n[nH]c2n1 13571568 YXLQBDKPNQXRAM-UHFFFAOYSA-N 221.289 1.230 0 40 BDAB Nc1ncc(CCCOc2ccccc2)c(=O)[nH]1 16981935 JWXAVWQGTKGANJ-UHFFFAOYSA-N 245.282 1.364 0 40 BDAB C/C=C(/C)C(=O)OCC1=CC[C@H]2CC[C@@H](O)N12 5412709 XQVNDPLLBCLBDA-VMXBDPKJSA-N 237.299 1.566 0 40 BDAB Cc1cc(CN(C)C[C@H]2CCCCO2)on1 299009521 CRHMKTBZAYWPFT-LLVKDONJSA-N 224.304 1.984 0 40 BDAB O=C(N[C@H]1CCn2nccc2C1)c1ccoc1 390828824 BWHUYZJLIKQLLZ-JTQLQIEISA-N 231.255 1.221 0 40 BDAB COc1ccc(F)c([C@H]2NC(=O)CC[C@@H]2N)c1 19551251 GNRWIYIZHULJGO-CMPLNLGQSA-N 238.262 1.113 0 40 BDAB O[C@H](c1cc(F)ccc1F)C1CCNCC1 36161936 GVXVUILANINSPW-LBPRGKRZSA-N 227.254 1.998 0 40 BDAB C[C@H]1NC(=S)N(Cc2ccccc2)C1=O 15890575 CGSCAUMDHKDVJR-MRVPVSSYSA-N 220.297 1.292 0 40 BDAB in-vitro CN(C)CC[C@]1(c2ccccc2)CCN(C)C1=O 1717937 OCLJHJJTJRUCLS-OAHLLOKOSA-N 246.354 1.738 0 40 BDAB CN(C)c1cc(Cl)c2nonc2c1N 2442243 UZRWNDUAEJYSCT-UHFFFAOYSA-N 212.640 1.524 0 40 BDAB CC(C)CCC(=O)N1C[C@@H](C(N)=O)CC[C@H]1C 68098258 HQYGUBMNBGWOJA-MNOVXSKESA-N 240.347 1.535 0 40 BDAB CON[C@H](C)Cc1ccc(OC)c(OC)c1 1604322 SOROHLAURIYIBA-SECBINFHSA-N 225.288 1.786 0 40 BDAB COc1ccc2nccc(C(N)=O)c2c1 1641466 KEMMSENPKNZJPE-UHFFFAOYSA-N 202.213 1.342 0 40 BDAB C[C@H](CNC(=O)OCc1ccccc1)C(=O)O 1734298 YDSJUQJHDFBDSZ-SECBINFHSA-N 237.255 1.634 0 40 BDAB CCCC[C@]12CNC[C@@](C)(CN(C)C1)[C@@H]2O 100795047 DVMUGLYTZFLUFI-AVGNSLFASA-N 226.364 1.079 0 40 BDAB biogenic COC(=O)NCCOc1ccc(C)cc1 3160669 FUURMXCURBMREK-UHFFFAOYSA-N 209.245 1.730 0 40 BDAB CC(C)(C)NC(=O)C(=O)NCc1ccccc1 4832440 RKEBJFBZWACBSI-UHFFFAOYSA-N 234.299 1.218 0 40 BDAB COc1ccc(Nc2ncnc(N)n2)cc1 216116 NLFPJEGIIOQLNS-UHFFFAOYSA-N 217.232 1.206 0 40 BDAB in-vitro Cc1cc(C)n(S(=O)(=O)c2cccs2)n1 249446 YJMXIBRIBPSSRV-UHFFFAOYSA-N 242.325 1.798 0 40 BDAB COC(=O)C[C@@H](c1ccccc1)[C@H](C)N 4859902 MLCSAVAZPSLPIN-GXSJLCMTSA-N 207.273 1.681 0 40 BDAB CCCCCCN(C[C@H](C)O)C[C@@H](C)O 6203331 CFGWPTDWIBCXMS-TXEJJXNPSA-N 217.353 1.630 0 40 BDAB NC[C@@H](O)COc1ccccc1Cl 8028847 WCLUBNCSEAICDL-SSDOTTSWSA-N 201.653 1.038 0 40 BDAB COc1cc([C@H](C)O)cc(OC)c1OC 1713842 IONRJSKJWDOGAY-ZETCQYMHSA-N 212.245 1.766 0 40 BDAB in-vitro Oc1ccccc1C(=S)NC[C@H]1CCCO1 9188281 ZNPQWACUGSROPR-SECBINFHSA-N 237.324 1.836 0 40 BDAB O=C1COC(c2ccc(Cl)cc2)=NN1 11916177 KJVIHPYFNTTZFV-UHFFFAOYSA-N 210.620 1.148 0 40 BDAB Cc1ccc(-n2ncc(C(=O)O)n2)cc1Cl 51174635 KECZOYQOJAZGIY-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB CN1CCCN(C(=O)Cc2ccsc2)CC1 33028572 RQAFAGBYUCXDKJ-UHFFFAOYSA-N 238.356 1.455 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)c1ccncc1 46858792 ZPBHAJHNXIMNRR-LBPRGKRZSA-N 247.342 1.686 0 40 BDAB CCn1cc(C(=O)OC[C@@]2(C)CCCO2)cn1 83843399 AXEDOLISJDNVKP-GFCCVEGCSA-N 238.287 1.629 0 40 BDAB CCn1nc2[nH]c(=O)cc(C(F)F)c2c1C 12397837 BRVPFCDIAOKJKE-UHFFFAOYSA-N 227.214 1.991 0 40 BDAB Cc1cc(NC(=O)NCCCn2ccnc2)no1 24690682 ZLXRAUWPVBVLFK-UHFFFAOYSA-N 249.274 1.391 0 40 BDAB CC(C)(C)C(=O)Nc1ccc(C(N)=O)cc1 3093116 AWBZFHVNDXILSI-UHFFFAOYSA-N 220.272 1.770 0 40 BDAB C1=C/CCC2(OCCO2)C2(CC/1)OCCO2 100660785 GYDPEDDJLLAVIV-OWOJBTEDSA-N 226.272 1.603 0 40 BDAB CNCCCC(=O)N1c2ccccc2C[C@H]1C 37610652 QQZPKELECJJYOT-LLVKDONJSA-N 232.327 1.964 0 40 BDAB O=C(O)[C@H]1CCCC[C@H]1C(=O)NC1CC1 1456922 NESTZIIAJPVBHN-BDAKNGLRSA-N 211.261 1.156 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@H]2C[C@H]21 108381851 KZXXVCGECKITFR-JGVFFNPUSA-N 211.261 1.585 0 40 BDAB CCc1c(COC)nn(-c2ccccn2)c1N 26512283 RDRQAZCEJZDIJQ-UHFFFAOYSA-N 232.287 1.558 0 40 BDAB O=C(Nn1cnnc1S)C1CCCCC1 28814489 RBHWSHVWCWNOPW-UHFFFAOYSA-N 226.305 1.217 0 40 BDAB CC(=O)c1ccc(N2CCN(C(C)=O)CC2)cc1 12537845 AALVLJFUJNCVMZ-UHFFFAOYSA-N 246.310 1.558 0 40 BDAB CNC(=O)CN(C)Cc1ccc(F)cc1Cl 57641946 VSBJFZQLJMWZCX-UHFFFAOYSA-N 244.697 1.657 0 40 BDAB COc1cc(C(=O)NC[C@@H]2CCCO2)ccc1C 12861233 VYBQTRPDTRBYLK-LBPRGKRZSA-N 249.310 1.912 0 40 BDAB CC(=O)N1CCCCC[C@@H]1C1CCNCC1 68589826 PGPPWUWWIXVYRC-CYBMUJFWSA-N 224.348 1.777 0 40 BDAB CC1CCC(NC(=O)c2ccc[nH]c2=O)CC1 13003509 KBIRRHRSWLAWAI-UHFFFAOYSA-N 234.299 1.683 0 40 BDAB Cc1cc(C(=O)NCCNC2CC2)ccc1F 63058206 GYTUNMBXYMEZCB-UHFFFAOYSA-N 236.290 1.616 0 40 BDAB Cc1cc(C(F)(F)F)c2c(=O)[nH]n(C)c2n1 39243859 GDGCMFRYDYGXGA-UHFFFAOYSA-N 231.177 1.589 0 40 BDAB in-vitro CN1C(=S)N2CCCN2[C@@H]1c1cccnc1 4708122 UVTXKNYSQIYWFN-SNVBAGLBSA-N 234.328 1.233 0 40 BDAB COc1nc2ccccc2nc1N1CCOCC1 6756826 KGQFIFXXDKIFEJ-UHFFFAOYSA-N 245.282 1.475 0 40 BDAB COc1ccc(CNC(=O)c2cc(C)n[nH]2)cc1 6736866 ZZKAFDKKUIUEKA-UHFFFAOYSA-N 245.282 1.657 0 40 BDAB CC(C)CN(CC(N)=O)Cc1cncs1 92011150 CAWQZAOHMFILCF-UHFFFAOYSA-N 227.333 1.086 0 40 BDAB O=C(NC1CC1)c1noc2c1CCCCC2 20160669 GSGKIKAVHCGLJO-UHFFFAOYSA-N 220.272 1.836 0 40 BDAB CC(C)C[C@@H](CO)NC(=O)Nc1ccncc1 71910259 YJEBPJRDJNOJOS-NSHDSACASA-N 237.303 1.610 0 40 BDAB Cc1ccccc1C(=O)N[C@H]1CCNC[C@@H]1C 94345292 PWYNMVCKSQNNIZ-AAEUAGOBSA-N 232.327 1.723 0 40 BDAB O=c1[nH]cnc2c1nnn2-c1ccc(Cl)cc1 19723850 ZFSRUGCYAUPNGL-UHFFFAOYSA-N 247.645 1.157 0 40 BDAB CCN(CC(N)=O)[C@H](C)c1cccc(OC)c1 71793095 ZDKJMUIZUSESQW-SNVBAGLBSA-N 236.315 1.563 0 40 BDAB Cc1cc(CN2CC(n3nc(C)cc3C)C2)on1 71880728 WPHODSRTWIVJDW-UHFFFAOYSA-N 246.314 1.853 0 40 BDAB Cc1nc(Cn2cc(CCO)cn2)sc1C 97115068 DHPWJDFQBPSQOV-UHFFFAOYSA-N 237.328 1.540 0 40 BDAB Cc1nnc2sc(NC(=O)C(C)C)nn12 21526233 NZLXUOYNXYKCDE-UHFFFAOYSA-N 225.277 1.089 0 40 BDAB CC(C)S(=O)(=O)N(C)C(=O)C[C@H]1C=CCC1 79052359 AWUZWJGYASYJND-JTQLQIEISA-N 245.344 1.539 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(C)cc1 218418359 RHJJQEUGCMQWRN-SDDRHHMPSA-N 239.340 1.223 0 40 BDAB CNC(=O)[C@@H]1Cc2cc(Cl)ccc2N1 217551027 MKOLSOXLLJNASD-VIFPVBQESA-N 210.664 1.423 0 40 BDAB CC[C@H](O)CNCc1ccc(OC)c(OC)c1 37688812 AKYDKECWXHAHNL-NSHDSACASA-N 239.315 1.564 0 40 BDAB CC[C@@H](N)CCNC(=O)OC(C)(C)C 39952156 NMZBDDOBSIZYCI-MRVPVSSYSA-N 202.298 1.639 0 40 BDAB COc1ccccc1CCCS(C)(=O)=O 39188745 IRORLWXGFTZJIZ-UHFFFAOYSA-N 228.313 1.672 0 40 BDAB CC(C)S(=O)(=O)n1c(N)nc2ccccc21 34507174 RWKBNGLOXOXHLE-UHFFFAOYSA-N 239.300 1.205 0 40 BDAB O=C(O)C[C@H](c1ccccc1)[C@H]1CCCN1 72208301 QIXICHKICLPKEU-VXGBXAGGSA-N 219.284 1.997 0 40 BDAB CC(C)CN1CCC[C@@H](c2cc(CO)[nH]n2)C1 72383175 OADYJTOYSLFFKG-LLVKDONJSA-N 237.347 1.737 0 40 BDAB Cc1ccc(NC(=O)CCc2nnc(N)o2)cc1 8653121 DHXRYRUNICDEBU-UHFFFAOYSA-N 246.270 1.532 0 40 BDAB CCn1c(C)cc(=O)c2cc(N)ccc21 40169624 NREIQJWZJSBVQP-UHFFFAOYSA-N 202.257 1.912 0 40 BDAB CC(C)(C)CC(=O)N1CCSCC1 49213311 HRJUKGPPSNESGR-UHFFFAOYSA-N 201.335 1.998 0 40 BDAB O=C(O)c1cc(=O)[nH]c(CCc2ccccc2)n1 49470235 APMMDBFHRWKQMU-UHFFFAOYSA-N 244.250 1.253 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C(=O)C2 84310100 TZFSRKZPRIJHFU-BDAKNGLRSA-N 225.288 1.975 0 40 BDAB CC[C@H]1CCCCN1c1nnc(N)s1 83347085 PIBHWWJNCHHZSE-ZETCQYMHSA-N 212.322 1.889 0 40 BDAB O=C(O)Cn1cc(-c2ccccc2)ccc1=O 49821349 BLTRVDPVSLGQJZ-UHFFFAOYSA-N 229.235 1.600 0 40 BDAB CC(C)COc1ccc(OCC(N)=O)cc1 85264043 ATTALTFHUNMLDZ-UHFFFAOYSA-N 223.272 1.586 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NC1CCN(C2CC2)CC1 43937687 VSPSYRHBGGJCKH-CABZTGNLSA-N 222.332 1.385 0 40 BDAB C[Si](C)(C)CNCCNC[Si](C)(C)C 195759200 ZATQHQICTYTEDW-UHFFFAOYSA-N 232.520 1.920 0 40 BDAB CC(C)c1noc(N[C@@H](C)Cn2cncn2)n1 195575118 GPIPJPGWQVCXLW-QMMMGPOBSA-N 236.279 1.285 0 40 BDAB Cn1ncnc1NC(=O)c1ccc(Cl)s1 95417349 FGNPQQYYTAPECZ-UHFFFAOYSA-N 242.691 1.782 0 40 BDAB CC1(C)OC(=O)C[C@@H]1C(=O)Nc1ccccc1O 96115390 HLJYPMZCICBMLB-MRVPVSSYSA-N 249.266 1.672 0 40 BDAB biogenic NC[C@@H]1CCCCN1Cc1cc(C2CC2)[nH]n1 96523601 XJFCNWYOOWCIBZ-LBPRGKRZSA-N 234.347 1.600 0 40 BDAB CCCn1cc(CNCc2cn(C)nc2C)cn1 233424890 LPOAXRWLNRMATJ-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CCc1cc(N)ccc1N1CCN(C)CC1 143981562 SPKSVNDBTWXMMU-UHFFFAOYSA-N 219.332 1.583 0 40 BDAB CC(C)N[C@H]1CCc2[nH]c(=O)ccc2C1 96067554 PNGZMYLFBYXLCF-JTQLQIEISA-N 206.289 1.230 0 40 BDAB CCc1nc(CN(C)[C@@H](C)CSC)n[nH]1 97096289 QSFUYMLHQAVUNA-QMMMGPOBSA-N 228.365 1.550 0 40 BDAB CNC(=O)CCOC(=O)c1ccsc1 96452547 QTQKEOAGVXEHFV-UHFFFAOYSA-N 213.258 1.041 0 40 BDAB Cc1cccc2ncc(CN(C)[C@H]3CCOC3)n12 334464342 BNOHBEDGNBKXQW-LBPRGKRZSA-N 245.326 1.863 0 40 BDAB CCOC(=O)c1c(Cl)cnn1CC 233706370 GLRYPOWIDJMQRK-UHFFFAOYSA-N 202.641 1.733 0 40 BDAB CO[C@]1(C)C[C@H](N[C@@H]2CCN(C)C2=O)C1(C)C 95962725 NPUCIVQCQQHTLE-GBIKHYSHSA-N 240.347 1.010 0 40 BDAB O=C(N[C@]12CNC[C@H]1C2)OCc1ccccc1 91304717 FFNNFPWKLKSVTG-DGCLKSJQSA-N 232.283 1.275 0 40 BDAB COCCN1CCC[C@@H](Cc2ncccn2)C1 257206376 BDCCUAYCOWPKPK-LBPRGKRZSA-N 235.331 1.378 0 40 BDAB Cc1ccc([C@H](C)O[C@@H]2CCNC2)cn1 252478448 AMQJQFCZDRKDBV-CMPLNLGQSA-N 206.289 1.830 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H](F)C1 616569504 UPBZJZJIXWPUNM-BDAKNGLRSA-N 232.299 1.553 0 40 BDAB Cc1nc(C2CC2)cc(N2CCC[C@H](N)C2)n1 575415069 NMNSSEYTETZRFN-NSHDSACASA-N 232.331 1.590 0 40 BDAB Nc1cnn(C2CCCC2)c1C(=O)NC1CC1 685936141 GWMYCBRQFUXEMK-UHFFFAOYSA-N 234.303 1.473 0 40 BDAB Nc1cn(CC(F)F)nc1Br 953061400 PMBBXADYURFZMZ-UHFFFAOYSA-N 226.024 1.493 0 40 BDAB O=C(O)CCN1CCC[C@@H](N2CCCC2)C1 71859374 IDSURNZLXAESTA-LLVKDONJSA-N 226.320 1.021 0 40 BDAB CNC[C@@H]1CCCCN1C(=O)OC(C)(C)C 72203597 MDSFYYLVYHYPGW-JTQLQIEISA-N 228.336 1.995 0 40 BDAB in-vitro COCc1ccc(CN2CCC[C@@H](CO)C2)o1 72397861 ICRFWIBWCVJYJH-LLVKDONJSA-N 239.315 1.630 0 40 BDAB C[C@@H](CCCO)N[C@H]1CCCSC1 87358210 CRDSZVDHCHZDDR-UWVGGRQHSA-N 203.351 1.633 0 40 BDAB COC(=O)[C@@H](C)NCc1cccc(O)c1 96904737 CVTHOHTVYJBQMV-MRVPVSSYSA-N 209.245 1.043 0 40 BDAB OC1(C(F)(F)F)CCN(c2ncccn2)CC1 89636485 QWAWSIRAYLFPGF-UHFFFAOYSA-N 247.220 1.370 0 40 BDAB O=C1CN(Cc2csc3ccccc23)CCN1 98129980 NYNNRRZAIQOXFW-UHFFFAOYSA-N 246.335 1.833 0 40 BDAB CN(C)C(=O)NCc1ccc(F)c(C(=O)O)c1 98175011 RLOFCELRRUVCJC-UHFFFAOYSA-N 240.234 1.295 0 40 BDAB CN(C)C(=O)N[C@H]1CC[C@H](CC(=O)O)CC1 716277670 KCZGQVQWQAJXSN-KYZUINATSA-N 228.292 1.291 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1cccnc1 22058877 QGXNEWUXMADUTQ-QMMMGPOBSA-N 231.198 1.313 0 40 BDAB in-vitro CSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 6036727 QIAJJGXZCRBHQT-SFYZADRCSA-N 231.317 1.061 0 40 BDAB in-vitro CCCCCC(=O)N[C@H](CCSC)C(=O)O 5510744 WUVVOUFAPBDGTP-SECBINFHSA-N 247.360 1.889 0 40 BDAB Cc1nn(C)cc1CNC(=O)Cc1cccs1 12009549 RIMIQYLKNGPMHE-UHFFFAOYSA-N 249.339 1.649 0 40 BDAB O=C(NC1CCNCC1)c1c(F)cccc1F 19405268 QPLXZQSFTLSEGR-UHFFFAOYSA-N 240.253 1.447 0 40 BDAB Cc1cccc2[nH]cc(C(=O)C(=O)O)c12 19772474 SXPPCSRQKCKQBR-UHFFFAOYSA-N 203.197 1.744 0 40 BDAB O=C(Cc1ccccc1)N1CCC[C@H]1CO 19781125 DQAMUVCRKGSGKA-LBPRGKRZSA-N 219.284 1.212 0 40 BDAB c1cc2c(cc1C1CCNCC1)OCCO2 19835062 XCHZRGYVGHQNCL-UHFFFAOYSA-N 219.284 1.925 0 40 BDAB CN(C(=O)CC1CC1)[C@@H]1CC[S@](=N)(=O)C1 725351193 LYACRGSGZWFMJA-PSLIRLAXSA-N 230.333 1.064 0 40 BDAB O=C(O)c1ccc(S[C@@H]2CCOC2=O)cc1 37429574 PCYBGEKXCCDMAU-SECBINFHSA-N 238.264 1.792 0 40 BDAB in-vitro CN1CCCN(C(=O)C[C@H]2C=CCC2)CC1 32747816 UJDMUDHYUSHBCY-LBPRGKRZSA-N 222.332 1.507 0 40 BDAB O=C(N[C@H]1COC[C@H]1F)c1cc2ccccn2c1 585298533 WVVLMAWYKNSYID-NEPJUHHUSA-N 248.257 1.406 0 40 BDAB O=c1cc(O[C@@H]2CCSC2)nc2ccccn12 585652719 UBTYQKQALSBNKV-SECBINFHSA-N 248.307 1.579 0 40 BDAB Nc1ccc2c(c1)CCC(=O)N2CC1CC1 70256573 WNOIXLXOSIYWCF-UHFFFAOYSA-N 216.284 1.958 0 40 BDAB in-vitro C[C@@H](C(=O)NC1CCCCCC1)S(C)(=O)=O 40105224 ZVYAFNHMUFNNED-VIFPVBQESA-N 247.360 1.259 0 40 BDAB CC(=O)CCc1ccc(O[C@H](C)C(N)=O)cc1 20297244 DYSPGPNGWNHJBJ-SNVBAGLBSA-N 235.283 1.461 0 40 BDAB Cc1ccc(CS(=O)(=O)NC(C)C)cc1 16578498 BCRJUOGXKBSEQW-UHFFFAOYSA-N 227.329 1.823 0 40 BDAB CN(C)C(C)(C)CNC(=O)c1cccnc1 40459800 DXYIJQGKBBFHEE-UHFFFAOYSA-N 221.304 1.152 0 40 BDAB CCCNC(=O)CCc1nc(C(C)C)no1 40513878 UIWRIYOZKQWUEC-UHFFFAOYSA-N 225.292 1.652 0 40 BDAB CCSc1nnc2[nH]c(=O)c(C)c(C)n12 4250356 YRVONJSSQHPYII-UHFFFAOYSA-N 224.289 1.146 0 40 BDAB CCCN(CC)c1ncnc2[nH]ncc12 4353485 HQOIQJUEUICXQW-UHFFFAOYSA-N 205.265 1.589 0 40 BDAB O=c1[nH]c2cccnc2n1Cc1ccco1 6492548 SVMZXZIVPDIBMR-UHFFFAOYSA-N 215.212 1.366 0 40 BDAB c1ccc(-c2cc(CN3CCNCC3)on2)cc1 36946226 RYDUBIPPZMQIGW-UHFFFAOYSA-N 243.310 1.747 0 40 BDAB in-vitro CCc1c(C(=O)O)c(C)nc(C)c1C(=O)O 20494489 HOEWVQREYUNBNP-UHFFFAOYSA-N 223.228 1.657 0 40 BDAB Cc1ccc(C(=O)Nc2nnc(C)s2)cn1 22528603 VUCMBZHFIRYEQB-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB O=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2 100002635 HBNIPLONHFFQIY-CRRMYELQSA-N 248.286 1.053 0 40 BDAB O=C(NC1CC1)N1CCCC[C@H]1CCO 54457526 ZBRTZUSZRGMBKJ-JTQLQIEISA-N 212.293 1.095 0 40 BDAB OCCCCOCCCCOCCCCO 33966703 YVOJURUGJXVFMG-UHFFFAOYSA-N 234.336 1.345 0 40 BDAB O=C(OCC[C@@H]1CCCNC1)C1CCC1 42769278 RSEKWFGJDKDEGG-JTQLQIEISA-N 211.305 1.719 0 40 BDAB Cc1cc(C)nc(N2CCC[C@H](O)C2)n1 24052835 GFCWVJLQHUEQMH-JTQLQIEISA-N 207.277 1.055 0 40 BDAB Cc1noc(Cn2cnc3sccc3c2=O)n1 44895709 ZNXHQQKUHKNSAN-UHFFFAOYSA-N 248.267 1.198 0 40 BDAB O=C1N=C(O)C[C@@H]1N(C(=O)C1CCC1)C1CC1 58394365 ADHDXOWICSTFCC-VIFPVBQESA-N 236.271 1.033 0 40 BDAB COC[C@H](C)N(C)C(=O)c1ccnc(Cl)c1 37992158 CCOBKXHFYORGNL-QMMMGPOBSA-N 242.706 1.842 0 40 BDAB COCCN1CCC[C@@H]1c1cccnc1 38283731 PRLKJTBXZAKPSG-GFCCVEGCSA-N 206.289 1.865 0 40 BDAB Cc1ccoc1C(=O)N1CC[C@](C)(C(=O)O)C1 62912724 BCDAMOJLKHAXCR-LBPRGKRZSA-N 237.255 1.525 0 40 BDAB N[C@@H](Cc1cnc2ccccc2c1)C(=O)O 13154322 KWWSORXERGAEGJ-JTQLQIEISA-N 216.240 1.189 0 40 BDAB CNC(=O)CCOc1ccc(C)cc1C 69485670 XUYSVJOJNYHKKL-UHFFFAOYSA-N 207.273 1.818 0 40 BDAB COCCNC(=S)c1cccc(OC)c1 408572413 GUUMNIVSSGLBNE-UHFFFAOYSA-N 225.313 1.607 0 40 BDAB Cn1ncc(NC(=O)OC(C)(C)C)c1C=O 39110859 BDJOXGZUYXHYHM-UHFFFAOYSA-N 225.248 1.580 0 40 BDAB CC(C)(C)CC(=O)N[C@H]1CCSC1=O 4141206 UZEGPDUTVTYRBV-ZETCQYMHSA-N 215.318 1.571 0 40 BDAB CC(C)S(=O)(=O)NCCCc1ccccc1 70264507 ROBYZCRYHREMOM-UHFFFAOYSA-N 241.356 1.947 0 40 BDAB CCCCN1C(=O)C2=C(CCCC2)[C@@H]1O 6051057 BKYRRLZWNPENRV-NSHDSACASA-N 209.289 1.818 0 40 BDAB NC1CCN(C(=O)Cc2ccccc2)CC1 19281403 ALPFRBHJSZBMKV-UHFFFAOYSA-N 218.300 1.179 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)SC1CCCC1 4877381 PGXJYIKXRDDILR-SSDOTTSWSA-N 230.333 1.506 0 40 BDAB Cc1ccc(NC(=S)NC2CC2)nc1 7143599 OOCCQQKVRVXHPP-UHFFFAOYSA-N 207.302 1.839 0 40 BDAB Cc1ccc(F)cc1CNC1CCNCC1 67802666 ZYCHJPYIPHRXQD-UHFFFAOYSA-N 222.307 1.976 0 40 BDAB COc1ccc2c(c1)[C@@](O)(CN)CCC2 19727256 LNGNAFBJTXOICZ-LBPRGKRZSA-N 207.273 1.178 0 40 BDAB in-vitro CSC[C@H](C)C(=O)NCC1(O)CCCCC1 75209488 TYAPWTPNVXHSOV-JTQLQIEISA-N 245.388 1.797 0 40 BDAB Cc1cc(N2CCC[C@@H](C)CC2)nc(N)n1 71842030 FSCHBCONUGSMIV-SECBINFHSA-N 220.320 1.994 0 40 BDAB COc1cccc(-n2cncc2C(=O)O)c1 75518803 CDXGMXGHSUNWKY-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB CCOCCN1CCCN(c2ccccn2)CC1 97138167 LSWBWZFIQKSZQP-UHFFFAOYSA-N 249.358 1.630 0 40 BDAB C[C@@H](CN)N(C)C(=O)Cc1cc(F)ccc1F 95971616 XEBKBAGSNOBODZ-QMMMGPOBSA-N 242.269 1.313 0 40 BDAB S=C(NC1CCCCC1)n1cccn1 35585855 LTQMKVUUDYEVAK-UHFFFAOYSA-N 209.318 1.938 0 40 BDAB COCCC(=O)N1CC[C@H](c2ccnc(C)n2)C1 72383342 LVAPMUODPBPGQQ-NSHDSACASA-N 249.314 1.137 0 40 BDAB C=Cc1cnc(N2CCOCC2)c(C)c1 72222519 SFXRQHZRPJCGHH-UHFFFAOYSA-N 204.273 1.870 0 40 BDAB Cc1cc(C(=O)O)c2c(n1)CCCC2=O 1535370292 SSVBVHIWDBDREF-UHFFFAOYSA-N 205.213 1.607 0 40 BDAB CCOc1c(F)cc(CC(=O)O)cc1F 38529865 PVRHYUNNDFVJHY-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB OC[C@H](c1cccc(F)c1)N1CCCC1 70453018 JDUPQEBKXOXKTP-GFCCVEGCSA-N 209.264 1.955 0 40 BDAB CSc1nccc(N2CCC[C@@H](N)C2)n1 72203138 TYDVDJYWMAXTNL-MRVPVSSYSA-N 224.333 1.126 0 40 BDAB COc1cc(CO)ccc1OCC(F)F 37756151 ALVAQRXEXURWCG-UHFFFAOYSA-N 218.199 1.831 0 40 BDAB CCN(Cc1ccc(OC)cc1)C(=O)CN 37815895 PTTNUVLXPNIYIV-UHFFFAOYSA-N 222.288 1.002 0 40 BDAB COc1ccc(-c2ccc(C(N)=O)o2)cc1N 73640438 YWZDJJFTGVAKAD-UHFFFAOYSA-N 232.239 1.636 0 40 BDAB CCN1CCC[C@]1(C)c1nc(C)cc(N)n1 72388336 LRUWZYRVALINMH-GFCCVEGCSA-N 220.320 1.698 0 40 BDAB c1cnc(Nc2nccc([C@@H]3CCCN3)n2)nc1 72376727 OFPHXKQIMWWCHC-VIFPVBQESA-N 242.286 1.435 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC1(C[C@@H](N)CCO1)C2 216547110 BFAPYGWCEQJWOS-HBNTYKKESA-N 210.321 1.120 0 40 BDAB CNC(=O)N1CCn2c1nc1ccccc12 40512089 HIVLLKWXSXREEF-UHFFFAOYSA-N 216.244 1.196 0 40 BDAB O=C(O)[C@@H]1CCCN(c2cc(Cl)ncn2)C1 72203534 CIQTWMAYFBEBHG-SSDOTTSWSA-N 241.678 1.431 0 40 BDAB Cc1ccc(-c2nc(C(=O)O)cc(=O)[nH]2)cc1 49469984 PAHUGMKNHXBTSE-UHFFFAOYSA-N 230.223 1.444 0 40 BDAB COc1cc([C@H](NC(C)=O)C(C)C)oc(=O)c1 49600064 WCMUUYZSUQJWRX-GFCCVEGCSA-N 239.271 1.482 0 40 BDAB biogenic,in-vitro Clc1cncc(OCC2CCNCC2)n1 42783012 ILKBZJFSACBQTL-UHFFFAOYSA-N 227.695 1.508 0 40 BDAB Cc1cc2cc3c(nc(N)n3C)nc2o1 198614203 DJFGWZMBQAULNO-UHFFFAOYSA-N 202.217 1.605 0 40 BDAB CC(C)(C)OC(=O)NC1[C@H]2CC[C@@H]1CNC2 95642437 HHYUNZXSGVNMOY-ULKQDVFKSA-N 226.320 1.509 0 40 BDAB O=c1[nH]nc([C@H]2CCCNC2)n1-c1ccccc1 96517327 YADNASGDVTZIKJ-JTQLQIEISA-N 244.298 1.028 0 40 BDAB O=C(O)CCCOc1cccc(C(=O)O)c1 96288856 RPVHGNYLEPVHGD-UHFFFAOYSA-N 224.212 1.628 0 40 BDAB CS(=O)(=O)/C=C/c1cccc(F)c1 95095249 BXRKMUVLNZWNHH-AATRIKPKSA-N 200.234 1.841 0 40 BDAB C=CCOc1cc(C(=O)O)nc(C(=O)O)c1 34960646 FROYMHAREMUSNB-UHFFFAOYSA-N 223.184 1.043 0 40 BDAB CC(C)[C@@H](C[C@@H]1CCCCN1)OC1COC1 96530068 ABEUXFLSJOQJDM-WCQYABFASA-N 227.348 1.959 0 40 BDAB C[C@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H](C)S1 98014000 PDVAZUJZFCYZHO-KXUCPTDWSA-N 229.345 1.375 0 40 BDAB Cc1c(Cl)cccc1NC(=S)C(N)=O 98175506 AIJZPYNQRMQZQF-UHFFFAOYSA-N 228.704 1.873 0 40 BDAB COC(=O)[C@@]12CC[C@@](CF)(C(=O)C1)C2(C)C 242548439 LLQCLTAHUGPNFL-VXGBXAGGSA-N 228.263 1.895 0 40 BDAB Cn1ccc(NCc2cnn(CC(F)F)c2)n1 256052254 MOULSUKDRUANJI-UHFFFAOYSA-N 241.245 1.494 0 40 BDAB CCn1ncc(CNCc2cnn(C)c2)c1F 256051183 IAZGBSMGBPSURA-UHFFFAOYSA-N 237.282 1.065 0 40 BDAB COc1ccccc1[C@@H]1CN(C)CCN1C(C)=O 257280912 OMXOKCLTFYSLMR-ZDUSSCGKSA-N 248.326 1.530 0 40 BDAB CC(C)c1c(O)n2c(nc1=O)SCC2 102397477 JTWOORDWBMBTSL-UHFFFAOYSA-N 212.274 1.178 0 40 BDAB CC(=O)Nc1ccc(-c2cnccn2)cn1 366454113 JLTSAFCQTMGFDL-UHFFFAOYSA-N 214.228 1.497 0 40 BDAB c1coc(CN[C@H]2CCn3nccc3C2)c1 390829968 HUPJZLKBADNCIT-JTQLQIEISA-N 217.272 1.581 0 40 BDAB CNC(=O)c1ccc([C@H]2CCCNC2)cc1 669370074 ZFVYJLQZHQXMDO-LBPRGKRZSA-N 218.300 1.513 0 40 BDAB COC(=O)c1csc2ccnc(N)c12 953034936 UMDZOCNUOHNFKB-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB C[C@H]1CCCN(CCNC(=O)c2ccncc2)C1 46877313 XUWKHKAHBVPGNT-LBPRGKRZSA-N 247.342 1.543 0 40 BDAB CC(C)Cc1nnc(NC(=O)N(C)C)s1 59475047 HRANAGQIKSICPC-UHFFFAOYSA-N 228.321 1.830 0 40 BDAB CCn1nccc1CN(CCO)c1ccccc1 191969914 HGHZFJBWABCBCD-UHFFFAOYSA-N 245.326 1.902 0 40 BDAB Cc1ccc(F)cc1CN(C)Cc1ncnn1C 195553518 XKXKFYYFEBIGJA-UHFFFAOYSA-N 248.305 1.895 0 40 BDAB O=C(O)c1cc(O)c(F)c2cccnc12 1857790635 FIWKLMCHUXKJKD-UHFFFAOYSA-N 207.160 1.778 0 40 BDAB CCn1cc(C(=O)N2CCCCC2)c(N)n1 1548919093 CQBIUMKPFCRYSF-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CCCCSC(=O)N[C@H]1C=CS(=O)(=O)C1 5615220 NYZAVNWYGASYHW-QMMMGPOBSA-N 249.357 1.540 0 40 BDAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1 11754461 DCIIDUWEEGRJPX-NSHDSACASA-N 248.282 1.164 0 40 BDAB CCCN1C(=O)[C@@H](C)Oc2c(N)cccc21 15021854 CQLVRIYADYTARJ-MRVPVSSYSA-N 220.272 1.793 0 40 BDAB CCCS(=O)(=O)Nc1cccc(N)c1C 22148355 ZLTVRAYPQYTMDO-UHFFFAOYSA-N 228.317 1.729 0 40 BDAB in-vitro Cc1csc(C(=O)N2CC(n3nccn3)C2)c1 952993257 IZVKDSJHOGSIRN-UHFFFAOYSA-N 248.311 1.345 0 40 BDAB COc1ccc(C(=O)N[C@@H]2CCC[C@H]2F)cn1 1776002039 ZYXYHGFLQWLHSS-NXEZZACHSA-N 238.262 1.711 0 40 BDAB CC(C)c1cc(NC(=O)CN2CCCC2)on1 24214919 VBDOUBOSLQQRDH-UHFFFAOYSA-N 237.303 1.832 0 40 BDAB CC(C)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 2055771584 JWIVOOOTUXUJJA-TXEJJXNPSA-N 232.331 1.253 0 40 BDAB O=C(CN1CCC[C@H](O)C1)c1cccs1 50152802 LGXOMUFXPRDTJX-VIFPVBQESA-N 225.313 1.388 0 40 BDAB Cc1occc1C(=O)Nc1nnc2ccccn12 30692430 QRKBNERYMUAKFU-UHFFFAOYSA-N 242.238 1.883 0 40 BDAB Cc1cccc(NC2=NC(N)=NC(C)(C)N2)c1 269202 FTOZHDVIBQNOEF-UHFFFAOYSA-N 231.303 1.417 0 40 BDAB CN(C)C(=O)/C=C/c1nc2ccccc2o1 40462648 AQPQCBCROKTRAY-BQYQJAHWSA-N 216.240 1.929 0 40 BDAB COC[C@H](C)NC(=O)/C=C/c1csc(C)n1 40488879 SKDQYQGYXUGBEK-ZJELKQJVSA-N 240.328 1.616 0 40 BDAB Nc1ncnc2c1cnn2[C@H]1CCCCO1 1676899 PUSIJCPBROTHKO-MRVPVSSYSA-N 219.248 1.108 0 40 BDAB COC(=O)CCSC(=O)NC(C)C 1580515 VWVDBJCHIAXIJM-UHFFFAOYSA-N 205.279 1.401 0 40 BDAB CCCOC(=O)[C@@H](O)Cc1ccccc1 2042326 YNQRQDDRTZMSDQ-NSHDSACASA-N 208.257 1.543 0 40 BDAB C[C@H]1CN(C(=O)NC2CCCCC2)CCO1 40635387 RVWRHNQYCGAZQP-JTQLQIEISA-N 226.320 1.749 0 40 BDAB CC1=NN(C)C(=O)[C@H]1C(=O)Nc1ccccc1 101825858 SEQCDNYWGLSVOC-SNVBAGLBSA-N 231.255 1.089 0 40 BDAB O=C(NCCNc1cnccn1)c1cccs1 32828266 VVXFZMYGOBJPMV-UHFFFAOYSA-N 248.311 1.380 0 40 BDAB CC(C)CN(c1ncnc2c1cnn2C)C1CC1 32926964 JGVSMDJCTFKRKK-UHFFFAOYSA-N 245.330 1.988 0 40 BDAB CN(Cc1cccnc1)C[C@@H]1CCCNC1 21949666 UKDGSWVIHDBVMN-CYBMUJFWSA-N 219.332 1.513 0 40 BDAB in-vitro C[C@H](Cc1ccco1)NC(=O)Nc1cn[nH]c1 46800350 ZJTHATPVNRGLJK-MRVPVSSYSA-N 234.259 1.755 0 40 BDAB C[C@@H](NC(=O)CN(C)C)[C@H]1C[C@@H]2CC[C@@H]1C2 101024136 PEMJBKCIZAWCAG-DDHJBXDOSA-N 224.348 1.489 0 40 BDAB CN(C)Cc1n[nH]c(N)c1-c1ccc(F)cc1 26511501 UROGHRSJRPFNIU-UHFFFAOYSA-N 234.278 1.860 0 40 BDAB Cc1cc(C)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12 809505 XISKSOFRZDARJM-UHFFFAOYSA-N 247.279 1.443 0 40 BDAB COc1ccc(/C=C/C(=O)Nn2cnnc2)cc1 972444 ISDKGCKLEKTDGD-QPJJXVBHSA-N 244.254 1.070 0 40 BDAB CCn1ccc(C(=O)Nc2ncccc2C)n1 27971178 JYZMLELMHBKHLR-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB CN1[C@H]2CC[C@H]1CC1(C2)C[C@H](N)CCO1 110751552 BFAPYGWCEQJWOS-VWYCJHECSA-N 210.321 1.120 0 40 BDAB Cn1cc(NC(=O)[C@H]2Cc3ccccc3O2)cn1 25306841 CIPSLEWDKKIEKO-GFCCVEGCSA-N 243.266 1.362 0 40 BDAB Cc1ccc(CNCCN2CCOCC2)cc1C 34991135 RJACLYREYDYTDZ-UHFFFAOYSA-N 248.370 1.725 0 40 BDAB OC1(CNCC2(O)CCCC2)CCCC1 62152114 XVYCDWUHEKHUMY-UHFFFAOYSA-N 213.321 1.186 0 40 BDAB in-vitro COC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 26421052 ZXOYDDIMCZXJIZ-UHFFFAOYSA-N 247.206 1.857 0 40 BDAB C[C@H](O)CN(C[C@@H](C)O)c1ccccc1 16576421 FKOMNQCOHKHUCP-PHIMTYICSA-N 209.289 1.255 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccn(C)n1 44871935 RXIUGUUTXXXWPE-SNVBAGLBSA-N 245.282 1.826 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@@H]2[C@@H](C)N)n1C 63193700 RVNDHKMVJYHJTP-VXGBXAGGSA-N 249.358 1.675 0 40 BDAB COCCn1c(=O)sc2ccccc2c1=O 4091670 BKMRVTNVGIPTPD-UHFFFAOYSA-N 237.280 1.070 0 40 BDAB Cc1nn(C)c(=O)n1-c1ccc(F)cc1 4072971 VEGUUDSESVNSCE-UHFFFAOYSA-N 207.208 1.019 0 40 BDAB COCc1cc(/C=C/C(=O)O)ccc1OC 6380276 BKDFDLLRXKPDKI-GQCTYLIASA-N 222.240 1.939 0 40 BDAB Cc1cccc([C@@H]2CNC[C@H](C(=O)O)C2)c1 82162765 PEHQSBXOLSTCDA-NWDGAFQWSA-N 219.284 1.773 0 40 BDAB C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(N)=O 4581515 YZQKCEUSJFWVTE-ZCFIWIBFSA-N 239.296 1.267 0 40 BDAB O=C(O)[C@H]1CC(=O)N(C2CC2)[C@@H]1c1ccccn1 66032868 KVHUHEDENOYWPU-CABZTGNLSA-N 246.266 1.218 0 40 BDAB CN(C)CCCOc1ccc(F)cc1N 14629841 DQFDKSRVEHSTBM-UHFFFAOYSA-N 212.268 1.738 0 40 BDAB Cn1cnc2c1[C@@H](COCC1CCCC1)CNC2 306123381 ALUIWMGDRDXZPO-GFCCVEGCSA-N 249.358 1.814 0 40 BDAB CC(=O)CS(=O)(=O)c1c(F)cccc1F 67172809 QBZFMGVHSDWRMT-UHFFFAOYSA-N 234.223 1.328 0 40 BDAB CSc1ncc(CNC[C@H]2CCCO2)cn1 62717211 JGOXWPKHGWCVGI-SNVBAGLBSA-N 239.344 1.467 0 40 BDAB CCN(CC)C(=O)[C@@H](NC(C)=O)C(C)C 68195786 GPTYVEGMEBBEGW-JTQLQIEISA-N 214.309 1.016 0 40 BDAB Cc1csc(NC(=O)CC(C)(C)N)n1 82771635 XJQVNDVJRQUGAW-UHFFFAOYSA-N 213.306 1.517 0 40 BDAB CCOCCCNC(=O)c1ccc(N)c(C)c1 19259032 OOZUWMVTAGPJHP-UHFFFAOYSA-N 236.315 1.734 0 40 BDAB F[C@@H]1CN[C@H](c2nc(-c3ccccn3)no2)C1 409422344 CSWASVXBCXASAA-CBAPKCEASA-N 234.234 1.504 0 40 BDAB CC(C)Cc1csc(CS(C)(=O)=O)n1 89856536 MBJISWISIINTCE-UHFFFAOYSA-N 233.358 1.886 0 40 BDAB CC(C)C(=O)N1CCc2cc(N)ccc21 19874507 HJSGCJDANVFPFV-UHFFFAOYSA-N 204.273 1.814 0 40 BDAB CCC[C@H](Nc1nc(CC)ns1)C(=O)O 83650491 GVOCWNBSQNNLCW-LURJTMIESA-N 229.305 1.766 0 40 BDAB CNc1cc(C(N)=O)nc(-c2ccccc2)n1 72119993 RBSOGBIWUIWFRC-UHFFFAOYSA-N 228.255 1.284 0 40 BDAB C=C1c2ccccc2C(=O)N1CC(=O)NOCC 95348577 ZBFKOJYQHOUJDE-UHFFFAOYSA-N 246.266 1.181 0 40 BDAB COC(=O)CN(C)Cc1ccc(F)cc1F 95947983 OXCYLUPQNPXZBK-UHFFFAOYSA-N 229.226 1.570 0 40 BDAB COCCN(C)C(=O)[C@@H]1C[C@@H]1c1ccco1 95956137 BCKPRYZXBXKYAU-VHSXEESVSA-N 223.272 1.488 0 40 BDAB C[C@H](O)CCN(C)C(=O)NCCC(C)(C)C 95971233 VTGFGMAYEXGQRB-JTQLQIEISA-N 230.352 1.835 0 40 BDAB C[C@H]1CCCN(Cc2cc(N)nn2C)C1 408716671 PNYXBTHXNGGLAN-VIFPVBQESA-N 208.309 1.234 0 40 BDAB CCOc1cc(N(C)CC(F)F)ncn1 123748779 UOANVQKDFUOJQX-UHFFFAOYSA-N 217.219 1.577 0 40 BDAB CCCN(C)C[C@H](N)Cc1ccccc1 37098579 HCZKBZPJMAJMJM-CYBMUJFWSA-N 206.333 1.898 0 40 BDAB O=C1NC(=O)[C@@H](c2ccc(C(=O)O)cc2)S1 1536220676 XXQLSIIKOZWCLG-SSDOTTSWSA-N 237.236 1.409 0 40 BDAB CCCNS(=O)(=O)c1ccc2c(c1)CCO2 37022146 XWHWYCOSBWVPLW-UHFFFAOYSA-N 241.312 1.310 0 40 BDAB Cc1csc([C@@H](C)NC(=O)C[C@@H](C)N)n1 70732680 YLIBRASSKSUBIX-HTRCEHHLSA-N 227.333 1.366 0 40 BDAB Cc1nc(CNc2ccn(C)n2)cs1 37471926 PBBQFLSBYVOBNW-UHFFFAOYSA-N 208.290 1.797 0 40 BDAB O=S1(=O)[C@@H]2C=CC=C[C@H]2[C@H]2C=CC=C[C@H]21 215932132 MGTGABPCZWXAIV-WRWGMCAJSA-N 220.293 1.636 0 40 BDAB CCC1CCC(NC(=O)C(=O)NC2CC2)CC1 73742820 DVHLUHUBHVRCOV-UHFFFAOYSA-N 238.331 1.350 0 40 BDAB OCCOC[C@@H]1CCCN1Cc1ccccc1 79390533 WLWNWKGPQLYDRR-AWEZNQCLSA-N 235.327 1.660 0 40 BDAB O=C(O)c1csc(C2CCNCC2)n1 32012686 OTNMLIVIUNVFPS-UHFFFAOYSA-N 212.274 1.308 0 40 BDAB c1cn(-c2cncc([C@H]3CCCN3)n2)cn1 72355926 ZJMUEANJXBMHLE-SECBINFHSA-N 215.260 1.087 0 40 BDAB O=C(C1CC1)N1CCn2c1nc1ccccc12 30661053 XBGRBFHDCVCQKF-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB CCN1CC[C@H](c2ccnc(N(C)C)n2)C1 72361099 PHBWQNKIZJHVOU-JTQLQIEISA-N 220.320 1.352 0 40 BDAB OC[C@H]1CNC[C@H]1c1ccccc1Cl 215721085 MGNQLOJYBBCILH-PSASIEDQSA-N 211.692 1.635 0 40 BDAB Cc1cc(Cl)ccc1C[C@@H](N)C(=O)O 44284744 HOPMBDAOMZVFGR-SECBINFHSA-N 213.664 1.603 0 40 BDAB CCC[C@H]1C[C@H](O)CN1CCOCC 217877524 GPEHGFXDSBXEBE-QWRGUYRKSA-N 201.310 1.258 0 40 BDAB N[C@H]1COC[C@@H]1Nc1cccc(C(F)(F)F)c1 218678804 BUJHTNQNWWTXLA-UWVGGRQHSA-N 246.232 1.843 0 40 BDAB COc1ccc(CNCC(=O)O)cc1Cl 41689154 MGOGFLPMTBHIEF-UHFFFAOYSA-N 229.663 1.523 0 40 BDAB O=C(NCCc1ccc[nH]1)[C@@H]1C[C@H]1C1CC1 89352149 GFUMRGANHLDWAQ-NWDGAFQWSA-N 218.300 1.720 0 40 BDAB CS(=O)(=O)c1cc(Br)ccn1 88190228 YQTXDFHKOLQWSE-UHFFFAOYSA-N 236.090 1.248 0 40 BDAB in-vitro O=C(O)[C@H]1NCC[C@H]1c1cccc(F)c1 83987289 CHUPKCBCMLACTB-UWVGGRQHSA-N 209.220 1.356 0 40 BDAB Cc1cc2nc(C)c(=O)n(CC(=O)O)c2cc1C 45795927 WQYOCDXAHYBJPX-UHFFFAOYSA-N 246.266 1.406 0 40 BDAB CCNC(=O)Cn1ccc(=O)c2cc(F)ccc21 225747889 UFNCTJLNJUVLOB-UHFFFAOYSA-N 248.257 1.277 0 40 BDAB CCCNC(=O)c1cc(N)c(N)cc1Cl 225728445 UCYKNEGDRFBCMG-UHFFFAOYSA-N 227.695 1.644 0 40 BDAB Cc1cc([C@@H](C)c2ccc[nH]2)c(=O)[nH]n1 199803571 HHYOZHMJZRJOCL-MRVPVSSYSA-N 203.245 1.558 0 40 BDAB Cc1c(CCC(=O)O)cccc1C(=O)O 98181663 MIEVSVGUGZWYQF-UHFFFAOYSA-N 208.213 1.710 0 40 BDAB CN(C)c1nccc(NC(=O)c2ccncc2)n1 96425313 LAQBARHZLXELOY-UHFFFAOYSA-N 243.270 1.190 0 40 BDAB CNC(=O)Cc1noc([C@@H]2CC=CCC2)n1 96469562 OTWWACRHDHIPQD-MRVPVSSYSA-N 221.260 1.182 0 40 BDAB CC[C@@H]1CCC[C@@H](NS(=O)(=O)CCOC)C1 96419798 WMJJDMNQKHOJLK-GHMZBOCLSA-N 249.376 1.521 0 40 BDAB c1ccc2c(c1)CCN(C[C@H]1CCNC1)C2 42783433 ZBFILZDQJHWAFT-LBPRGKRZSA-N 216.328 1.654 0 40 BDAB in-vitro C[C@H](F)COCC(O)COC[C@H](C)F 1083808005 RPWSYPHDCPZXPR-YUMQZZPRSA-N 212.236 1.097 0 40 BDAB CCO[C@H](C)C(=O)Nc1c2c(nn1C)CCC2 65855895 CZAYDBGTTPNNOP-MRVPVSSYSA-N 237.303 1.272 0 40 BDAB C[C@]12CNC[C@H]1CN(c1ccccn1)C2 703619479 NEXJDRBYADBTDZ-CMPLNLGQSA-N 203.289 1.127 0 40 BDAB CCC(=O)N1CC[C@H](Nc2nc(C)ns2)C1 89941621 BLRTXTZIEXJOCV-QMMMGPOBSA-N 240.332 1.269 0 40 BDAB CC(C)c1cnc(CN2CCCS2(=O)=O)o1 96406033 TZLMOMCEJGFVEZ-UHFFFAOYSA-N 244.316 1.334 0 40 BDAB C[C@@H](CSC(C)(C)C)N[C@H]1CCCNC1=O 97016692 GCPNTOCWYVBWCI-UWVGGRQHSA-N 244.404 1.775 0 40 BDAB Cc1cc(C(=O)Nc2cnn(C)c2)ncc1F 1888866295 SVTWBPIMDVGCMM-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB COc1cc(=O)c2c(O)cc(O)cc2o1 206187483 TZLDNYQYXWRVQP-UHFFFAOYSA-N 208.169 1.213 0 40 BDAB biogenic,in-vitro CC[C@@](C)(CNC1CSC1)[C@@H](C)O 379357911 TVHSAXDZQZDKCF-SCZZXKLOSA-N 203.351 1.489 0 40 BDAB CC1=C[C@@H](O/C=C2/C(=O)O[C@H]3C=CC[C@@H]23)OC1=O 5757747 BRUYQMXQRFVVMG-RZWNPSPWSA-N 248.234 1.218 0 40 BDAB Cc1ccc(CN2CCC(N)CC2)cc1 11729463 BRUKSTGIAUDJQX-UHFFFAOYSA-N 204.317 1.918 0 40 BDAB COc1ccccc1/C=C1/SC(=N)NC1=O 12408801 DIBUCIUTYHQFAO-RMKNXTFCSA-N 234.280 1.834 0 40 BDAB OC(O)(c1nc2ccccc2s1)C(F)(F)F 12899226 SXPMFEYSESOCLL-UHFFFAOYSA-N 249.213 1.996 0 40 BDAB N/C(N=O)=C1\C=CC(C(F)(F)F)=CN1 14808137 ABSAYRUPVBWCJA-WAYWQWQTSA-N 205.139 1.486 0 40 BDAB CCN1C(=O)N[C@@](C)(c2cccs2)C1=O 19526722 XMEZHOFMVQPJBO-JTQLQIEISA-N 224.285 1.535 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccc(N)c2)C[C@H](C)O1 20155052 DLYZIGHETOMHCY-QWRGUYRKSA-N 248.326 1.447 0 40 BDAB CCCn1c(-[n+]2ccccc2)c(C=O)sc1=O 5432460 PPNPMDQALNQRCY-UHFFFAOYSA-N 249.315 1.409 0 40 BDAB Fc1cccc(CCNC(=S)NC2CC2)c1 7027990 OVFNCESWXQRCHJ-UHFFFAOYSA-N 238.331 1.995 0 40 BDAB CC(C)(C)OC(=O)NC1C[C@H]2CC[C@H](C1)N2 100006624 UUHPKKKRSZBQIG-RKDXNWHRSA-N 226.320 1.794 0 40 BDAB CCCNC(=O)Nc1ccc(OC)nc1 40161278 QUUDIMDTVONMRT-UHFFFAOYSA-N 209.249 1.622 0 40 BDAB Cc1noc(C)c1C(=O)N1CCSCC1 112015 KJWVKTIQFPZVAB-UHFFFAOYSA-N 226.301 1.480 0 40 BDAB COP(=O)(CCCOC(C)=O)OC 3602095 VTWAWTIFDFTWJQ-UHFFFAOYSA-N 210.166 1.426 0 40 BDAB Cn1cc(/C=C/C(=O)Nc2ccccn2)cn1 40489034 KBPQVNZRHLDJSC-AATRIKPKSA-N 228.255 1.467 0 40 BDAB CC[C@H]1CN(C(=O)c2ccsc2)CCO1 40497509 KOWXDQPDJAHXFT-JTQLQIEISA-N 225.313 1.999 0 40 BDAB C[C@H](c1ccccc1)[C@]1(C)NC(=O)NC1=O 1563562 IDDLNYIXRAHQFJ-PELKAZGASA-N 218.256 1.388 0 40 BDAB C/C=C/[C@@H](C)C1(C(C)C)C(=O)NC(=O)NC1=O 1714808 PJSDNMFLJOJTPY-HQZHTGGTSA-N 238.287 1.207 0 40 BDAB CC1(CCC2(C)OCCO2)OCCO1 1768068 BIRSSQZISKCVNL-UHFFFAOYSA-N 202.250 1.293 0 40 BDAB in-vitro CCc1c(O)nc(S)n(-c2cccnc2)c1=O 100609665 RLZUIPQMCVYKIM-UHFFFAOYSA-N 249.295 1.184 0 40 BDAB O=NN(O)[C@H]1CCCC[C@@H]1N(O)N=O 6780645 LSXYCIFCURACHH-WDSKDSINSA-N 204.186 1.043 0 40 BDAB CCn1ncc(Br)c1CNC 2537531 GSBLMXCODQJMJH-UHFFFAOYSA-N 218.098 1.385 0 40 BDAB COC(=O)[C@H](CC(=O)O)C1CCCCC1 2572886 IYCUSOGFMJGUSU-SECBINFHSA-N 214.261 1.831 0 40 BDAB OCCNc1nc(N2CCCCC2)ncc1F 3108391 XSRXMGNUPGWDHU-UHFFFAOYSA-N 240.282 1.010 0 40 BDAB O=C(Cn1ccnc1)NCCc1cccs1 29594317 ZJWWJEAMMHQNFR-UHFFFAOYSA-N 235.312 1.304 0 40 BDAB COC(=O)C[C@@H](CN)c1cccc(OC)c1 57515753 IPRUWHKJTNZXTO-JTQLQIEISA-N 223.272 1.301 0 40 BDAB C[C@@H](C(=O)N1CCc2ccccc21)n1cncn1 29783908 ZHMABPYTOWWUJE-JTQLQIEISA-N 242.282 1.428 0 40 BDAB CN[C@@H](CN)c1ccc(F)c(Br)c1 50269868 RBMGQIGSLPNJAN-VIFPVBQESA-N 247.111 1.807 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ncnc3[nH]cnc23)C1 16758134 VTTAFBQMAUOSRB-DTORHVGOSA-N 231.303 1.835 0 40 BDAB O=C(NCCCO)c1ccc(F)c(F)c1F 28210867 WDRVOPQFKSPLMR-UHFFFAOYSA-N 233.189 1.216 0 40 BDAB COC(=O)CCCNC(=O)C[C@H]1C=CCC1 52835804 BACPXWDYQJMGSU-JTQLQIEISA-N 225.288 1.412 0 40 BDAB O=C(c1ccc(=O)oc1)N1CCc2ccccc21 541081 ODCJHPNDHUJOEH-UHFFFAOYSA-N 241.246 1.843 0 40 BDAB Cc1[nH]n(-c2ccccc2)c2nnc(N)c1-2 103115125 MUCCKUROQYHSNP-UHFFFAOYSA-N 213.244 1.591 0 40 BDAB in-vitro COc1ccc(NC(=O)c2cccnc2O)cn1 12542394 IXTUPIRQNXSUPE-UHFFFAOYSA-N 245.238 1.443 0 40 BDAB O=C(Nc1cn[nH]c1)[C@@H]1COc2ccccc2O1 35237652 ISISNDXLRPXYII-NSHDSACASA-N 245.238 1.188 0 40 BDAB CSCC(=O)Nc1cccc2nsnc12 47895695 FXWVNYPBSUYYQY-UHFFFAOYSA-N 239.325 1.993 0 40 BDAB S=C1NCC[C@H](COc2ccccc2)O1 2015966 NIPRGEWHJUTVQK-SNVBAGLBSA-N 223.297 1.729 0 40 BDAB in-man C[C@H](Cc1ccsc1)NC(=O)[C@H]1CCOC1 69358113 VKKXPVLXYSVPNS-KOLCDFICSA-N 239.340 1.832 0 40 BDAB O=C1COc2cc(C(=O)O)c(Cl)cc2N1 20284518 OTIAZAMJOQYITN-UHFFFAOYSA-N 227.603 1.369 0 40 BDAB COC(=O)c1cc2ccccc2ccc1=O 68603876 RDPVOYYKFZKJKJ-UHFFFAOYSA-N 214.220 1.987 0 40 BDAB CC[C@H](C)N(C)CCNC(=O)[C@@H](C)SC 66125551 IVXSZLGTZKQMEC-VHSXEESVSA-N 232.393 1.584 0 40 BDAB Cc1ccnc(NC(=O)C[C@@H](C)n2cncn2)c1 8714321 RYUOHTARFDOBLX-SNVBAGLBSA-N 245.286 1.571 0 40 BDAB O=C(Nc1cccc(F)c1)[C@H]1CSCN1 19438059 IJNGBUOMIZJNBY-SECBINFHSA-N 226.276 1.427 0 40 BDAB in-vitro NCc1cnn(-c2ccc(Cl)cc2)c1 19484974 VXQNZOAYORCEEM-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB in-vitro COC(=O)c1cccc(N[C@@H]2CCOC2)c1 70965322 QISOEYIYTGVNIX-LLVKDONJSA-N 221.256 1.674 0 40 BDAB O=C(Cc1cccc(F)c1)NC[C@H]1CCCO1 19934884 LENQFHCQVNRAQD-GFCCVEGCSA-N 237.274 1.663 0 40 BDAB Nc1cc(F)ccc1N1CCC(O)CC1 19868203 DLMYYUZZVLJRJM-UHFFFAOYSA-N 210.252 1.369 0 40 BDAB in-vitro COc1ccc(C(=O)NCC2CCCCC2)nn1 71915215 JQVSYAPIEISKQJ-UHFFFAOYSA-N 249.314 1.795 0 40 BDAB OCc1ccn(-c2ccc(F)cc2F)n1 84179366 WGUQIQVQCIDKEW-UHFFFAOYSA-N 210.183 1.643 0 40 BDAB in-vitro CCOCCOc1cc(C(N)=O)ccc1C 97082509 QCFORHPPYKLLAP-UHFFFAOYSA-N 223.272 1.509 0 40 BDAB COc1ccc(CN[C@H](C)[C@@H]2CCCO2)cn1 97108704 XXELWBUAQCNPNZ-PWSUYJOCSA-N 236.315 1.747 0 40 BDAB Cc1ccc(CN(C)Cc2nccn2C)nc1 97139017 HMSZFMKXOBSTCM-UHFFFAOYSA-N 230.315 1.756 0 40 BDAB C[C@H]1CC(=O)CN(C(=O)OC(C)(C)C)C1 84309197 PIXOEWQIZRMJQU-QMMMGPOBSA-N 213.277 1.832 0 40 BDAB COC(=O)[C@@H](C)CC(=O)NCCc1ccccc1 84636788 OCLXFAATTMBFIO-NSHDSACASA-N 249.310 1.545 0 40 BDAB CS(=O)(=O)N1C[C@H]2CCCC[C@@H]2C1 98018872 DSGLWFMCYOYMNP-RKDXNWHRSA-N 203.307 1.068 0 40 BDAB C[C@H]1OCC[C@@]1(O)CNCc1ccccc1 98209908 OJZFCODDXKJJIK-DGCLKSJQSA-N 221.300 1.316 0 40 BDAB in-vitro Fc1ccc2c(c1)[C@]1(CC2)COCCN1 306145326 BMQLBCINTLXXFV-LBPRGKRZSA-N 207.248 1.587 0 40 BDAB F[C@H]1CN[C@H](c2nc(-c3ccccn3)no2)C1 409422343 CSWASVXBCXASAA-APPZFPTMSA-N 234.234 1.504 0 40 BDAB Cc1ccc(-c2nn(CC(N)=O)c(=S)o2)cc1 409157484 VUNMAJXYFMFGDE-UHFFFAOYSA-N 249.295 1.666 0 40 BDAB O=C(O)CN(Cc1ccccc1F)C1CC1 32014397 UJBZUQLXMVLNLW-UHFFFAOYSA-N 223.247 1.875 0 40 BDAB CCOC(=O)CN(C)Cc1ccccn1 36777773 UTXKJPWXTJUAGY-UHFFFAOYSA-N 208.261 1.077 0 40 BDAB O=C(O)CC1CCN(c2cccnn2)CC1 72343749 AKBRVZISRMTXFA-UHFFFAOYSA-N 221.260 1.168 0 40 BDAB CN(C)c1cc(CNC(=O)c2ccoc2)ccn1 36392721 KDMKQCGFIRIJAG-UHFFFAOYSA-N 245.282 1.671 0 40 BDAB O=C(O)[C@@]1(Cc2cccc(F)c2)CCCN1 39795851 GVPJGVXMPHPURT-LBPRGKRZSA-N 223.247 1.575 0 40 BDAB COC(CNC[C@H](C)C(=O)OC(C)(C)C)OC 47219076 NPGBSFXUQKOYSB-VIFPVBQESA-N 247.335 1.173 0 40 BDAB O=C(c1cccc2ncccc12)N1CCNCC1 61410229 QNWOODOPJSBYIG-UHFFFAOYSA-N 241.294 1.280 0 40 BDAB Cc1ccc2c(c1)[C@H](C(=O)O)NC[C@@H]2C 82783525 KPXOBXWKEXRUIY-GZMMTYOYSA-N 205.257 1.827 0 40 BDAB CCc1ccc(CNC[C@H]2CCCO2)[nH]1 226019316 JIKDWZPEDLBDQO-GFCCVEGCSA-N 208.305 1.846 0 40 BDAB Cc1ccc(N)cc1N1C[C@H](C(=O)O)CC1=O 45953547 MMIKSTBAHYRTGI-MRVPVSSYSA-N 234.255 1.015 0 40 BDAB C[C@H]1CCCCN1C(=O)c1cnn(C)c1N 82697682 GVGMHSQHNYTHRR-QMMMGPOBSA-N 222.292 1.017 0 40 BDAB Cc1noc(C)c1NC(=O)C1CCOCC1 84025522 QJMRSFVSULFCPM-UHFFFAOYSA-N 224.260 1.657 0 40 BDAB CC1(C)[C@@H](NCc2ccncc2F)C[C@H]1O 334735940 XLFRCRPCQIZEIN-WDEREUQCSA-N 224.279 1.470 0 40 BDAB Cc1cc(NC(=O)NCC2(O)CCCC2)ccn1 96489222 YGRGHRKMMMIDHM-UHFFFAOYSA-N 249.314 1.817 0 40 BDAB OCCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 238860559 ZXSSOKMRNYGCAG-RXGFPQBGSA-N 209.333 1.783 0 40 BDAB CCOC(=O)[C@H](N)C(F)(F)c1ccccc1 95470330 DGCFLRTYJYNSIR-VIFPVBQESA-N 229.226 1.669 0 40 BDAB CNc1cc(=O)n(Cc2ccccc2)cn1 95096570 ANCHXHCYBKSPBR-UHFFFAOYSA-N 215.256 1.333 0 40 BDAB COc1ccc2nc(N)nc(Cl)c2c1 95725480 WJWKEPFYSOPISN-UHFFFAOYSA-N 209.636 1.874 0 40 BDAB NNc1nc(Br)nn1C1CCCC1 95094196 IXBMWABVBZOXEQ-UHFFFAOYSA-N 246.112 1.441 0 40 BDAB CN(C)Cc1nc(CCSCN)cs1 95869936 PMULGRAOYPJFST-UHFFFAOYSA-N 231.390 1.397 0 40 BDAB NS(=O)(=O)c1ccc(C2CCCC2)cc1 95532370 RPANGQGCEGJMRA-UHFFFAOYSA-N 225.313 1.992 0 40 BDAB CC(C)Cc1nc(N)cc(C2CCNCC2)n1 96529258 UAZZDZXENGWIKB-UHFFFAOYSA-N 234.347 1.724 0 40 BDAB C1CC(CO[C@@H]2CSC3(CNC3)C2)CCO1 247829332 HAYFLPPXXBKHPW-NSHDSACASA-N 243.372 1.277 0 40 BDAB CC(C)(C)n1nnnc1-c1cccnc1N 685938275 OGINJXQOHCWNTR-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB Cc1ccc(C(=O)N2CCN(C)CC2)c(C)c1 5968009 FZERRSDRXUDPCZ-UHFFFAOYSA-N 232.327 1.691 0 40 BDAB CN1CCN(c2ccc(N)c(F)c2)CC1 82656048 RBEFVHYJGRZDLO-UHFFFAOYSA-N 209.268 1.160 0 40 BDAB O=NC(F)(F)C(F)(F)C(F)(F)C(=O)O 72265872 QPCCYFLRTKJYKC-UHFFFAOYSA-N 225.044 1.701 0 40 BDAB Cc1nc(Cl)cc(S[C@@H](C)CO)n1 78676088 GGSRKCUMASSRLO-YFKPBYRVSA-N 218.709 1.911 0 40 BDAB O=C(O)c1ccc(CCO)cc1C(F)(F)F 96171677 IFVUSCILVOORPA-UHFFFAOYSA-N 234.173 1.938 0 40 BDAB Cc1cccc(N(C)CCN2CCOCC2)c1 95395048 YWENYUCPKHZZJY-UHFFFAOYSA-N 234.343 1.763 0 40 BDAB Cc1cnn(CC2CN(c3ncc(F)cn3)C2)c1 1889081519 PLVNLLMEMYCXHO-UHFFFAOYSA-N 247.277 1.257 0 40 BDAB Cc1nccn1CC1CN(c2ncccn2)C1 1889081526 TXGBLPSETVKEJM-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB CCN(CC(=O)O)[C@H]1CC[C@H](N(C)C)CC1 247953328 CLXOCZUNMRRRHZ-XYPYZODXSA-N 228.336 1.266 0 40 BDAB COc1cccc(OC)c1C(=O)N(C)C 5508892 OJPOWIJCONCLNP-UHFFFAOYSA-N 209.245 1.406 0 40 BDAB C[C@@H](C(=O)O)n1ccc(C(F)(F)F)n1 4294568 ZCDVKVBJBHRXQO-BYPYZUCNSA-N 208.139 1.548 0 40 BDAB in-vitro COCCOc1ccc(CC(=O)O)cc1 19843630 JPXYFPAHBJSIHB-UHFFFAOYSA-N 210.229 1.339 0 40 BDAB in-vitro CC(C)(C)C(=O)NCC[C@@H](O)C1CCOCC1 217913116 KMPPOIFCRCNAGT-LLVKDONJSA-N 243.347 1.326 0 40 BDAB Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2 20182797 FFMFUGOMIHCYPC-UHFFFAOYSA-N 216.284 1.564 0 40 BDAB C[C@@H](O)[C@@H](O)Cc1c[nH]c2ccccc12 28538001 KNDNRTRSADQJMP-PELKAZGASA-N 205.257 1.452 0 40 BDAB COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 236400 BEBYNYCNFDDIFE-LRSDLPTKSA-N 210.273 1.491 0 40 BDAB COCCN(CC(C)C)C(=O)[C@@H]1CC[C@H](N)C1 91539416 IPYJEPWKOZWAIX-NEPJUHHUSA-N 242.363 1.245 0 40 BDAB Cc1cc2nc(NCCCO)[nH]c2cc1C 2473787 XIDOTXVRIXICOW-UHFFFAOYSA-N 219.288 1.974 0 40 BDAB Cc1noc([C@@H](C)N2CCN(C(C)C)CC2)n1 69351362 OKSFXTFANPNPNZ-SNVBAGLBSA-N 238.335 1.465 0 40 BDAB CCOC(=O)c1ccc2c(c1)C[C@@H](CN)O2 40449200 VYUFYLACNZGLTJ-JTQLQIEISA-N 221.256 1.126 0 40 BDAB CNC(=O)CCCCCCCCC(=O)NC 1668622 RAQQCMGBZRSPAR-UHFFFAOYSA-N 228.336 1.599 0 40 BDAB NCCc1c[nH]c2ccc(C(=O)O)cc12 2570752 CDWFDLYRKQOGNR-UHFFFAOYSA-N 204.229 1.367 0 40 BDAB CC(C)NC(=O)CCc1nc(C(C)C)no1 40513814 IZIPECRIMKCRFU-UHFFFAOYSA-N 225.292 1.650 0 40 BDAB COc1ccc(C(=O)CNC2=NCCC2)cc1 239847 KODVHYZEPNZANJ-UHFFFAOYSA-N 232.283 1.660 0 40 BDAB CCN(CC)C(=O)C(=O)Nc1ccccc1F 6948213 HVSVPWSWNUGRES-UHFFFAOYSA-N 238.262 1.633 0 40 BDAB CCOc1ccc(C(=O)O)cc1/C=N/O 6963852 GZQUMNPECGRLTQ-IZZDOVSWSA-N 209.201 1.592 0 40 BDAB COc1ccc2oc(C(=O)O)cc(=O)c2c1 11567742 HTRXCGAXFXWJGM-UHFFFAOYSA-N 220.180 1.500 0 40 BDAB COc1ncccc1CNCC1CCOCC1 52172167 VSMPHOYGOZSHJD-UHFFFAOYSA-N 236.315 1.606 0 40 BDAB Clc1ccc(C[C@@H]2CNCCO2)cc1 59470844 SPUGFTAFIPYATD-LLVKDONJSA-N 211.692 1.871 0 40 BDAB C[C@H](C(=O)N1CCc2ccccc21)n1cncn1 29783909 ZHMABPYTOWWUJE-SNVBAGLBSA-N 242.282 1.428 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)OC 536891 HYPMZNNOHDVJTD-ZJUUUORDSA-N 242.319 1.380 0 40 BDAB biogenic Cc1cccc(C(=O)N2CCCC[C@H]2C(=O)O)n1 22223656 MYTFMYCKRMLWAB-NSHDSACASA-N 248.282 1.469 0 40 BDAB COC(=O)C[C@H](C)C(=O)OC(C)(C)C 118610856 RMKIMIHLAKAVQW-ZETCQYMHSA-N 202.250 1.527 0 40 BDAB CN(C)[C@H]1CC[C@H](N(CC(=O)O)C2CC2)CC1 100178005 GVNQGHAYNYPCDX-PHIMTYICSA-N 240.347 1.408 0 40 BDAB CC1(C)CC(=O)C(C(=O)C(F)(F)F)C(=O)C1 100037944 JJHINZWDUKGUIS-UHFFFAOYSA-N 236.189 1.692 0 40 BDAB CCn1ccc(C(=O)Nc2ccc(C)cn2)n1 27971182 JEALANCKKLLKDT-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB CNC(=O)c1ccc(NC(=O)CSC)cc1 8423950 CHTGQPFCDNTROJ-UHFFFAOYSA-N 238.312 1.348 0 40 BDAB CCCC1=NN(c2nc(C)cc(C)n2)C(=O)C1 8471601 PJYVZCQMJNAHEH-UHFFFAOYSA-N 232.287 1.986 0 40 BDAB C[C@@H]1COCCN1C(=O)c1ccc(F)cc1 37500430 RROGJRIDTWUHSK-SECBINFHSA-N 223.247 1.687 0 40 BDAB Cc1occc1C(=O)Nc1cnn(C)c1 25306381 XKDOEZPWVNMXJD-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB OCCNCc1cnc(-c2ccccc2)nc1 35287221 XCGXXBXENAKHKJ-UHFFFAOYSA-N 229.283 1.226 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCO1 35347426 ZVDANOCPOWTULY-VIFPVBQESA-N 249.266 1.246 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)c1cccs1 57533645 BMSNYCJFJFBVQP-UHFFFAOYSA-N 241.312 1.931 0 40 BDAB O=C1NC2(CCCC2)C(=O)N1C[C@H]1CCCO1 7111929 GDMQTXPAJHIEBD-SECBINFHSA-N 238.287 1.030 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1 13166524 DZLLPMGZWXRTEN-XCBNKYQSSA-N 219.240 1.979 0 40 BDAB in-vitro CC[C@H](CNS(C)(=O)=O)c1ccccc1 48903507 FCKNJONLIHKHJX-SNVBAGLBSA-N 227.329 1.729 0 40 BDAB CCS(=O)(=O)c1ccc(Cl)cn1 49587150 VMBDRTUOQYTNLE-UHFFFAOYSA-N 205.666 1.529 0 40 BDAB O=C(NCCc1ccc(F)cc1)C1CC1 6322011 UBDLKVRNJWYYAS-UHFFFAOYSA-N 207.248 1.894 0 40 BDAB CC(C)(CC(=O)O)CC(=O)N1CCCCC1 4689770 KLGWYKGQZCFVOY-UHFFFAOYSA-N 227.304 1.890 0 40 BDAB CC(C)NC(=O)Nc1ccc2c(c1)nnn2C 4695354 HQWTVKFOOLLOHP-UHFFFAOYSA-N 233.275 1.498 0 40 BDAB Cc1ccc(N2C(=O)C[C@]3(CCN=N3)C2=O)cc1 4664508 BFLMDTRJPDNZNY-CYBMUJFWSA-N 243.266 1.853 0 40 BDAB O=C(Nc1cccc(F)c1)[C@@H]1CCCN1 6681862 XDFDVNKFADRWQG-JTQLQIEISA-N 208.236 1.516 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)c2ccoc2)C1 4826526 PNJBBPYLWPPKSM-MRVPVSSYSA-N 223.228 1.216 0 40 BDAB in-vitro O=c1n(CC2CCC2)nc2ccccn12 135274599 NJLYVQHWBAAUKG-UHFFFAOYSA-N 203.245 1.296 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)NC2CCCC2)C1 19981299 GUJQGXPEJFDCGP-SECBINFHSA-N 240.303 1.435 0 40 BDAB in-vitro O[C@@H]1/C(=C/c2ccco2)N2CCC1CC2 8873620 UIORZKKKSRXHFS-KGTBHZDVSA-N 205.257 1.707 0 40 BDAB O=C1c2cccn2CC[C@@H]1[C@@H](O)c1ccncc1 8861929 BJXPSDOBAGZTEN-YPMHNXCESA-N 242.278 1.819 0 40 BDAB CN1CCN(CCCOc2cccc(N)c2)CC1 19731967 DIYQKNOQRDOHAI-UHFFFAOYSA-N 249.358 1.285 0 40 BDAB CC[C@@](NC(=O)c1ccccn1)(C(N)=O)C(C)C 97081609 CHSHHVKHUBTKIN-ZDUSSCGKSA-N 249.314 1.102 0 40 BDAB C[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CCN1 73657447 LZDVHMLKYPUGAN-ZJUUUORDSA-N 228.336 1.994 0 40 BDAB CC(C)CCCS(=O)(=O)Cc1nccn1C 95990424 OHCORSNHMYWZEG-UHFFFAOYSA-N 244.360 1.771 0 40 BDAB Fc1c(Cl)cccc1CN1CCNCC1 67799657 DMXMRGJIULSPNE-UHFFFAOYSA-N 228.698 1.884 0 40 BDAB Nc1ncc(CNCc2ccccc2)cn1 62717346 GHMOPUFWTKQADF-UHFFFAOYSA-N 214.272 1.349 0 40 BDAB Cc1ccc2c(c1)OCC(=O)N2CCC(=O)O 35517274 YUVQPGJXXGJHHQ-UHFFFAOYSA-N 235.239 1.195 0 40 BDAB Cc1ccc([C@H]2[C@H](CN)[C@@H]2S(C)(=O)=O)cc1 218250491 HMWLFUBGCFWOGW-SRVKXCTJSA-N 239.340 1.080 0 40 BDAB CCN(Cc1ccccc1)[C@H]1CCN(CCN)C1 79414555 MIOJMQKGNXNBQY-HNNXBMFYSA-N 247.386 1.542 0 40 BDAB CC[C@@H](CO)NS(=O)(=O)c1cccc(C)c1 35610220 OUVAENQUHQAYRA-JTQLQIEISA-N 243.328 1.044 0 40 BDAB NCc1n[nH]c2ccc(Br)cc12 36533260 UMXFIKCLHAXJFN-UHFFFAOYSA-N 226.077 1.784 0 40 BDAB CNCCCNC(=O)c1ccc(C)c(C)c1 36280214 NYAHCDIMVFUZBS-UHFFFAOYSA-N 220.316 1.643 0 40 BDAB NC(=O)[C@H](N)c1ccc(OC(F)(F)F)cc1 37460193 UQOBZSOOFOMTEU-SSDOTTSWSA-N 234.177 1.070 0 40 BDAB NCc1ccc(CN2CCC[C@H](O)C2)cc1 36128422 HRXNASKZMPBQGA-ZDUSSCGKSA-N 220.316 1.102 0 40 BDAB CC(=O)c1ccc([C@@H]2CCS(=O)(=O)C2)cc1 75844570 WLOSVQSBDYEVLT-GFCCVEGCSA-N 238.308 1.791 0 40 BDAB CCOC(=O)[C@@H](N)c1ccc(OC)cc1OC 37514897 DRYIHRUQMVFKMR-NSHDSACASA-N 239.271 1.267 0 40 BDAB CC(C)N(CCN)[C@@H](C)c1ccccn1 79421748 POKNJKFRECSUTF-NSHDSACASA-N 207.321 1.812 0 40 BDAB Ic1ncc2ccccn12 75843615 FDXUCLUVVIILAX-UHFFFAOYSA-N 244.035 1.939 0 40 BDAB O=C(O)c1ccc(F)c(C2OCCO2)c1 72338633 SQWXGBLQGBIVJD-UHFFFAOYSA-N 212.176 1.569 0 40 BDAB CC(C)[C@@H](CON)NC(=O)OC(C)(C)C 32013285 XAXXAKCIZSGSNI-MRVPVSSYSA-N 218.297 1.426 0 40 BDAB CC(C)c1nccc(N2CCNCC2)n1 71491407 TZYJPNYWVRVCLM-UHFFFAOYSA-N 206.293 1.010 0 40 BDAB COc1ccc([Si](C)(C)C)c(OC)n1 503898214 QSIPIDWHOPSOKZ-UHFFFAOYSA-N 211.337 1.644 0 40 BDAB C[C@H](NC1CCN(C)CC1)[C@H]1CCOC1 132238818 YWOUFBRDUWRXKT-QWRGUYRKSA-N 212.337 1.095 0 40 BDAB CCn1cc(Nc2ncnc3[nH]c(C)nc23)cn1 41121283 FKWPAZIXEROFTB-UHFFFAOYSA-N 243.274 1.621 0 40 BDAB CCc1ccccc1CN1C(=O)CCC1=O 195572273 WWXILHQJWPIAPM-UHFFFAOYSA-N 217.268 1.898 0 40 BDAB Nc1ccc2[nH]c(=O)ccc2c1Br 85386130 HYONZMYWSXBKRO-UHFFFAOYSA-N 239.072 1.873 0 40 BDAB C[C@H]1CCCCN1C(=O)c1ccc(=O)n(C)c1 40538975 MDJSQVDPAVIXBP-JTQLQIEISA-N 234.299 1.400 0 40 BDAB OC[C@@H]1COc2ccc(Br)cc2C1 225805398 WPXIKIDZBUETBQ-SSDOTTSWSA-N 243.100 1.993 0 40 BDAB COC(=O)[C@H]1CCCCC[C@H]1NC(C)=O 89954612 IOLPOVFHTRCIBS-VHSXEESVSA-N 213.277 1.244 0 40 BDAB O=C(Cc1ccsc1)NC[C@H]1CCCNC1 40434216 HSOMIDZCXJEAEZ-NSHDSACASA-N 238.356 1.406 0 40 BDAB CCc1nc2cc(C(N)=O)ccc2n1C 225895623 QQNIXDIFHMGREQ-UHFFFAOYSA-N 203.245 1.235 0 40 BDAB CCOC(=O)c1nn(C)c(OC(F)F)c1F 96509325 KXFOOFCDKCLOPI-UHFFFAOYSA-N 238.165 1.337 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3cnccn3)C[C@H]2O1 96046021 SDMOBRWYKOBTPR-JBLDHEPKSA-N 247.298 1.116 0 40 BDAB Cc1nc(C2CC2)cc(-n2ccc(C(=O)O)n2)n1 96517408 NYDDIYTYVHBBGJ-UHFFFAOYSA-N 244.254 1.546 0 40 BDAB CC[C@@H]([C@H](O)C(C)(C)C)S(=O)(=O)CC 96519596 DNPMKSYTFAZMAX-IUCAKERBSA-N 222.350 1.607 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CCNC[C@@H]21 95626829 MHHNVRRIANKNON-STQMWFEESA-N 246.310 1.617 0 40 BDAB c1nc(-c2nc([C@H]3CCOC3)no2)cs1 96462712 GMMRKLHDVSCJCC-LURJTMIESA-N 223.257 1.697 0 40 BDAB CCc1nc([C@@H](N)c2ccc(C)cc2)n[nH]1 95534157 CQPWJHNDQXIQRD-NSHDSACASA-N 216.288 1.724 0 40 BDAB c1c[nH]c(-c2nc([C@@H]3CCCCN3)no2)c1 96516147 LIMJFDUFOOWTDB-QMMMGPOBSA-N 218.260 1.879 0 40 BDAB COCCCCn1cnn(C(C)(C)C)c1=O 96503277 UYHBRNQNRSFJIM-UHFFFAOYSA-N 227.308 1.226 0 40 BDAB CC/C=C(\C)C(=O)N[C@@H]1CCCC[C@@H]1C(N)=O 98018533 MAAQIRSUCHVMQU-MXJKNTAJSA-N 238.331 1.503 0 40 BDAB C[C@](O)(C1CCCCC1)[C@@H]1CNCCO1 242575020 NOVWYCUQKFQOHT-RYUDHWBXSA-N 213.321 1.306 0 40 BDAB CC(C)[C@@H]1CCC(=O)N1[C@@H]1CCCNC1 256054290 VSYYGCWDQMHTMI-MNOVXSKESA-N 210.321 1.385 0 40 BDAB CCn1ncc(C)c1CNCc1ccnn1C 256054353 VZARQXGIQTTXHS-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB COC(=O)c1ccc(CCNC(=O)C(C)C)cc1 44896374 XZBCDUNHIFKHQC-UHFFFAOYSA-N 249.310 1.788 0 40 BDAB CN(C)CCCNC(=N)Nc1ccccc1 52046941 FRVDTNLHVUBEEO-UHFFFAOYSA-N 220.320 1.575 0 40 BDAB C[C@H]1CCCN(c2cc(C(N)=O)ccn2)C1 64337459 CQSAKIDKEHBFEE-VIFPVBQESA-N 219.288 1.417 0 40 BDAB C[C@H](O)[C@H]1CCCN1C(=O)OC(C)(C)C 71790942 JNNOAQQODYAQBD-DTWKUNHWSA-N 215.293 1.767 0 40 BDAB in-vitro Cc1ccc(O)c(CN[C@@H](C)[C@H]2CCCO2)n1 103342070 HQSXHGIEXVQPEY-GXFFZTMASA-N 236.315 1.753 0 40 BDAB CCOC(=O)CSC(=S)N(C)C 1760607 ATPHMKMRECAICC-UHFFFAOYSA-N 207.320 1.129 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H](N)CC1(F)F 606301413 SYJPCDJHRFQDAX-RQJHMYQMSA-N 236.262 1.636 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2NCC[C@H]21 306956033 QZDWTONGTBMFBO-SFYZADRCSA-N 248.273 1.603 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@]2(F)C1 616569641 XNJNGCHBGCIRKD-GZMMTYOYSA-N 230.283 1.165 0 40 BDAB CC(=O)N[C@@]12C[C@H]3C[C@@H](C1)C[C@@](C(=O)O)(C3)C2 247692554 XBMPXAYRLNNWET-ORGJANLZSA-N 237.299 1.546 0 40 BDAB O=c1c2c(nc3n1CCS3)CCCC2 14608406 LLJVAMMNGDYKCR-UHFFFAOYSA-N 208.286 1.228 0 40 BDAB COC(=O)c1cc2c(=O)[nH]ccc2nc1C 19821632 SFSHIRWYGCPODC-UHFFFAOYSA-N 218.212 1.018 0 40 BDAB N[C@H](Cc1cccc(-c2ccccc2)n1)C(=O)O 1857787636 YBIUVSANKBGACR-GFCCVEGCSA-N 242.278 1.703 0 40 BDAB O=C1CC[C@@H]2C=C(c3cccnc3)C(O)=C[C@@H]2N1 103603499 PJSLBNANCXSFHW-SKDRFNHKSA-N 242.278 1.815 0 40 BDAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@H](O)[C@@H]1C(=O)O 35455625 QNHUKXZHEMSPPA-VSUPOFTBSA-N 240.299 1.341 0 40 BDAB biogenic,in-vitro O=C(C1CCC1)N1CCn2nc(C3CC3)cc2C1 390830435 LCMSESUBVYCLOR-UHFFFAOYSA-N 245.326 1.903 0 40 BDAB Nc1cccc(OCC(=O)NCc2ccco2)c1 38054953 OOOQCUBJTQRPOG-UHFFFAOYSA-N 246.266 1.557 0 40 BDAB COc1ccc(C[C@H]2CNCC[C@H]2OC)cc1 96110266 GCWZGSIOWCEZBB-GXTWGEPZSA-N 235.327 1.862 0 40 BDAB Cc1cc(O[C@@H]2CCN(C)C2)nc(C2CC2)n1 585650889 HFZIJCCLPOGXDV-LLVKDONJSA-N 233.315 1.745 0 40 BDAB COC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C 14592703 VFHYOHZGJXDMKX-DTWKUNHWSA-N 228.292 1.180 0 40 BDAB C[C@@H](NC(=O)CC1CCCCC1)C(=O)O 20250199 XYROYDOGHLSWPI-MRVPVSSYSA-N 213.277 1.546 0 40 BDAB in-vitro O=c1c2ccc(Cl)cc2nc2n1CCC2 142714 KYLZYYDKIBWICX-UHFFFAOYSA-N 220.659 1.996 0 40 BDAB CC[C@@H](C)c1ccccc1OC[C@@H](O)CN 2454833 DNRVVNWLPSBPDV-MNOVXSKESA-N 223.316 1.899 0 40 BDAB Cc1ccc(F)c(-n2cc(O)c(C(=O)O)n2)c1 36721615 NZTKUJCXIAFBFM-UHFFFAOYSA-N 236.202 1.724 0 40 BDAB in-vitro O=C(O)c1cc(Cl)c2[nH]c(=O)[nH]c2c1 107392620 LQFOELDGFDCQMH-UHFFFAOYSA-N 212.592 1.208 0 40 BDAB Cc1cc2ncn(CCC(N)=O)c2cc1C 11737078 SBCFVMSQHHCZHV-UHFFFAOYSA-N 217.272 1.529 0 40 BDAB in-vitro Nc1nc(Cl)cc(N[C@H]2CCCC[C@@H]2O)n1 60342774 CBPUKEUJXGUPQL-BQBZGAKWSA-N 242.710 1.428 0 40 BDAB CCN1CCN(CC(=O)c2ccco2)CC1 22037419 SDLHXFQWVHBVTH-UHFFFAOYSA-N 222.288 1.100 0 40 BDAB CN(c1ccc2ccccc2n1)S(C)(=O)=O 75145711 KIMDICUVFYPNOS-UHFFFAOYSA-N 236.296 1.631 0 40 BDAB Oc1cc(F)cc([C@]2(O)C[C@@H]3CO[C@@H](C2)O3)c1 100266829 JMYGBFCVBIBNMP-UTUOFQBUSA-N 240.230 1.254 0 40 BDAB O=C(O)c1cccn(CC(F)(F)F)c1=O 68955028 YPYGBJOFNDFVDU-UHFFFAOYSA-N 221.134 1.109 0 40 BDAB Cc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@H]32)cc1 100259653 KCGSYHXXVLNFJN-VXGBXAGGSA-N 237.324 1.920 0 40 BDAB O=C(CCCc1ccccc1)N[C@H]1CCCNC1 34940603 VBKWQALMRWRCMI-AWEZNQCLSA-N 246.354 1.878 0 40 BDAB C[C@@H](NC(=O)NCc1cccc(O)c1)C1CC1 57181791 SIGMQYFFTKPOOO-SECBINFHSA-N 234.299 1.990 0 40 BDAB NCC[C@](O)(c1ccccc1)C(F)(F)F 57218406 SXMGSHLECMUKLG-VIFPVBQESA-N 219.206 1.785 0 40 BDAB in-vitro CC(C)[C@H](NCC(N)=O)c1ccccc1 57211684 GRBVRTYARQVQCC-LBPRGKRZSA-N 206.289 1.459 0 40 BDAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)O 58441627 IBGIRZCWEQWELJ-QWRGUYRKSA-N 221.300 1.505 0 40 BDAB CCO[C@H](C)C(=O)N[C@H]1c2ccccc2C[C@@H]1O 81707019 HFOIJUDPWCNMHC-ICCXJUOJSA-N 249.310 1.186 0 40 BDAB Cc1ccoc1C(=O)NCCCn1ccnc1 48302250 LNTURDNMHYRYPE-UHFFFAOYSA-N 233.271 1.605 0 40 BDAB COC(=O)N(C)CC(=O)NC1(C)CCCC1 48311719 UNUUTHLJRSMHFO-UHFFFAOYSA-N 228.292 1.134 0 40 BDAB CCCC(=O)OCCCCO[N+](=O)[O-] 63110912 YYJAHXNFALPURE-UHFFFAOYSA-N 205.210 1.318 0 40 BDAB N=C(NCCOC1CCCCC1)NC1CC1 70169108 GULQVEOAMSFABP-UHFFFAOYSA-N 225.336 1.612 0 40 BDAB Cc1cc([C@@H](C)NS(C)(=O)=O)c(C)o1 49393385 WXBUTOJBMKNRBQ-SSDOTTSWSA-N 217.290 1.507 0 40 BDAB C[C@@H](NC(=O)NC[C@@H]1CCCO1)c1ccccn1 13744624 VWRNTTMLPGVSFG-MNOVXSKESA-N 249.314 1.621 0 40 BDAB C[C@@H](c1ccc(F)cc1)N(C)S(C)(=O)=O 70248237 XFPBURGIYBQGIH-QMMMGPOBSA-N 231.292 1.778 0 40 BDAB N=C1NC(=O)/C(=C/c2ccccc2O)S1 6222229 XZFSORSNUODNAM-YVMONPNESA-N 220.253 1.531 0 40 BDAB CN1CCN(Cc2nc(-c3ccco3)no2)CC1 65608655 KZFSTDAQWZCHLX-UHFFFAOYSA-N 248.286 1.077 0 40 BDAB c1ncn(Cc2ccc(CNCC3CC3)cc2)n1 66971097 VFSDTHXJYLUDAG-UHFFFAOYSA-N 242.326 1.826 0 40 BDAB Cn1cc(C(=O)NCc2ccccc2)cn1 7070926 MAWPPFXCILEUSF-UHFFFAOYSA-N 215.256 1.350 0 40 BDAB Cc1cnc(C(=O)OCC(=O)c2ccc[nH]2)cn1 7735707 YMCKHVAYDRWHIQ-UHFFFAOYSA-N 245.238 1.153 0 40 BDAB CC(=O)N(c1nc(C=O)cs1)C1CC1 68592282 JKWPJSMCAWSTDD-UHFFFAOYSA-N 210.258 1.471 0 40 BDAB in-vitro O=C([C@H]1CCCNC1)N1CCCc2ccccc21 19410083 FJFSYIMRWLNLSZ-ZDUSSCGKSA-N 244.338 1.965 0 40 BDAB O=C(O)c1cnc(C(F)(F)F)cc1O 83286553 QCVVDMURRBDYJA-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB O=C1CNC[C@@H]2c3cccc(Cl)c3CCN12 19788452 HBMFJORVTZSERI-LLVKDONJSA-N 236.702 1.369 0 40 BDAB CCN1CCC[C@@H]1CNc1ncccc1C(=O)O 19845200 IOSWCAYUTZUINK-SNVBAGLBSA-N 249.314 1.676 0 40 BDAB in-vitro CCC(CC)C(=O)Nc1cc(C)nc(O)n1 97082732 HEBDWXVRWHLHMU-UHFFFAOYSA-N 223.276 1.865 0 40 BDAB NC(=O)NCCCOC(=O)C1=CCCCCC1 97164160 RMDXEWWWGFUPBE-UHFFFAOYSA-N 240.303 1.479 0 40 BDAB CCOC(=O)c1cnc(C(=O)O)c(Cl)c1 72319824 ZPFBWRGNNLLCMD-UHFFFAOYSA-N 229.619 1.610 0 40 BDAB in-vitro CC(C)[C@H]1CN(C)CCN1Cc1cc[nH]n1 97376938 DRJVCHGLQDIMRR-GFCCVEGCSA-N 222.336 1.182 0 40 BDAB C[C@@H]1COc2ccccc2N1C(=O)[C@H]1CCCO1 72532309 OBYCTCCPEGUPQZ-ZWNOBZJWSA-N 247.294 1.980 0 40 BDAB COCc1ccc(CNc2cnccc2CO)o1 95448723 ILOQABYPYZBANK-UHFFFAOYSA-N 248.282 1.925 0 40 BDAB C[C@H]1CCC[C@H]1N(CCS(C)(=O)=O)C1CC1 95457136 VLKWLIZUPIGMJR-CMPLNLGQSA-N 245.388 1.684 0 40 BDAB Cc1ccc(-c2cc(C(=O)O)no2)nc1 1535789195 XXAHNJQSOKNGNM-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB COc1nc(C(F)(F)F)ccc1C=O 95642116 ITDCUBMBTZMYCC-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB Nc1nn(Cc2ccccc2F)cc1C(=O)O 408715274 AKRHWRUXCDLZRR-UHFFFAOYSA-N 235.218 1.351 0 40 BDAB Clc1ccc(Cl)c(-n2cnnn2)c1 408720394 MYHFHLSNWOQVLU-UHFFFAOYSA-N 215.043 1.969 0 40 BDAB C[C@H](c1ccccn1)N1CCC(N)CC1 20521607 QJSFXTYZLFNLKB-SNVBAGLBSA-N 205.305 1.566 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccc(OC)cc1 37180641 NMMIAAFAWLRATC-LLVKDONJSA-N 209.245 1.214 0 40 BDAB COc1ccc2cnnc(N)c2c1OC 217582246 AIOWVPQTTCSROO-UHFFFAOYSA-N 205.217 1.229 0 40 BDAB C[C@H]1CN(C[C@H](O)COC(C)(C)C)C[C@H](C)O1 35092970 FDYNXVJAZKQTGN-SRVKXCTJSA-N 245.363 1.272 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCN(C2CCCC2)CC1 32787949 YLBBUPRUEKPQMR-AAEUAGOBSA-N 236.359 1.729 0 40 BDAB CCOC(=O)c1cc(Cl)cc2n[nH]nc12 73633858 RRIRPPXQLVEXQR-UHFFFAOYSA-N 225.635 1.788 0 40 BDAB COc1ccccc1[C@@H](C)NCCC(=O)O 36803919 IPQLTYCUXLWHMT-SECBINFHSA-N 223.272 1.821 0 40 BDAB COc1ccc(-c2nc(N)cc(=O)[nH]2)cc1OC 37506495 QIXDDRYAHOSQLX-UHFFFAOYSA-N 247.254 1.036 0 40 BDAB COC(=O)CCCc1cccc(CO)c1 33358715 GKVBCWYTGXXKEL-UHFFFAOYSA-N 208.257 1.675 0 40 BDAB Cc1nnc(C2CCN(c3ccncn3)CC2)o1 72357361 DFMGVGKBHWAHEB-UHFFFAOYSA-N 245.286 1.552 0 40 BDAB O=C(O)CCc1ccc2nccnc2c1 71491448 FEQUVSRFJAVRTD-UHFFFAOYSA-N 202.213 1.647 0 40 BDAB NC(=O)NC[C@@H]1CCCCN1Cc1ccccc1 39947515 YSRDPYAWPHYLON-ZDUSSCGKSA-N 247.342 1.709 0 40 BDAB in-vitro CC(C)OCCCN[C@@H]1CCCC[C@@H]1N 218857060 WEZFGFVFJDXANV-NWDGAFQWSA-N 214.353 1.661 0 40 BDAB Cc1cnc(NCC2CCNCC2)nc1Cl 72203509 QUYTZINOUJXSCM-UHFFFAOYSA-N 240.738 1.850 0 40 BDAB COc1cccc(C[C@H]2CNCCO2)c1 71510377 UISHTKQOSMMBMW-LBPRGKRZSA-N 207.273 1.226 0 40 BDAB COCCNCc1ccc(Cc2ccco2)[nH]1 226021105 JPCBIMFVTBZKKP-UHFFFAOYSA-N 234.299 1.935 0 40 BDAB Cc1cccc(Cn2nncc2CO)c1 225766006 VWBPSHSMYXHRHQ-UHFFFAOYSA-N 203.245 1.127 0 40 BDAB COC(=O)c1[nH]ncc1-c1ccccc1 83747991 VVOAFSOUPLXGJG-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB Cc1noc([C@@H](C)c2c(C)n[nH]c2C)n1 195569986 QGAYHBBTAILIBM-YFKPBYRVSA-N 206.249 1.870 0 40 BDAB CC[C@H]1CO[C@H](C)CN1CC(=O)N(CC)CC 44888965 UYJRIEJMJMSBQQ-NEPJUHHUSA-N 242.363 1.354 0 40 BDAB c1ncc2[nH]c([C@@H]3CCCCN3)nc2n1 84252541 UIWWWFQILXJOCS-ZETCQYMHSA-N 203.249 1.168 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3CCCC[C@@H]3C2)nn1C 89600848 ZQTJGYONMZHTRK-VXGBXAGGSA-N 247.342 1.991 0 40 BDAB O=C(O)c1cn(-c2cc(C3CC3)ncn2)cn1 96517354 SNAVGMDEFVLCRW-UHFFFAOYSA-N 230.227 1.238 0 40 BDAB O=C1c2ccc(F)cc2C(=O)N1C[C@H]1CCOC1 95407465 OHRBRWSPGKHPNU-MRVPVSSYSA-N 249.241 1.458 0 40 BDAB COC[C@@H]1CCCN1C(=O)[C@@H]1CCCS1 95407227 JXLKLPZKJRSGSO-UWVGGRQHSA-N 229.345 1.519 0 40 BDAB Cc1ncccc1CN1CCC[C@]1(C)C(=O)O 383879732 CMLDGDWLUYMUDC-CYBMUJFWSA-N 234.299 1.829 0 40 BDAB CC(C)C[C@H](N)C(=O)NCC1CC(C)C1 96523456 FXZZMTTULQDXTR-ILDUYXDCSA-N 212.337 1.522 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccncc3)CC[C@@H]2O1 96045900 BVUJIIFGJGXBEX-DRZSPHRISA-N 246.310 1.721 0 40 BDAB Fc1ccc(-n2cc3c(n2)CCNC3)nc1 95917728 YROJXXMFMIHINU-UHFFFAOYSA-N 218.235 1.052 0 40 BDAB CCn1ncc(CNCc2ccco2)c1F 256050205 DDWGLVQQCQNWLL-UHFFFAOYSA-N 223.251 1.925 0 40 BDAB Cc1cc(N)c(N2CCC[C@@H](C(N)=O)C2)cc1C 256053941 UGOUHUMNMDHCAP-LLVKDONJSA-N 247.342 1.587 0 40 BDAB CCNC(=O)Nc1ccc(N(C)C)cc1 57573816 LKZDTMMIXIRNGG-UHFFFAOYSA-N 207.277 1.894 0 40 BDAB Cc1cccc(NC(=O)N2CCSCC2)n1 96502659 MAKRQKXQRMVWDM-UHFFFAOYSA-N 237.328 1.971 0 40 BDAB O=C(c1ccc(F)cc1)N1C[C@@H]2COC[C@H]2C1 96054927 RGRFHIGLRBAOHM-GHMZBOCLSA-N 235.258 1.544 0 40 BDAB O=C1NC(=O)/C(=C\c2ccccc2C(=O)O)S1 3196727 SZDWKUZSOLPKOW-VMPITWQZSA-N 249.247 1.709 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)CC2(CNC2)C1 606301720 YQUGCAJWBRSDIW-SECBINFHSA-N 244.310 1.555 0 40 BDAB COc1ccc(-c2cncnc2N)cc1OC 1561463 TUUYXEHQULIIHY-UHFFFAOYSA-N 231.255 1.743 0 40 BDAB CCN(CC)C[C@@H](O)CNCc1ccccc1 2042476 QLBMXOZPLHPOAQ-AWEZNQCLSA-N 236.359 1.479 0 40 BDAB CC(=O)[C@@H]1CCN(C(=O)c2c(C)nn(C)c2C)C1 245020813 MIJWQRAYVCZQFW-LLVKDONJSA-N 249.314 1.088 0 40 BDAB CC(C)N1CC[C@H](c2cc(CCO)on2)C1 205701182 OWMWJHWZIGYGAT-JTQLQIEISA-N 224.304 1.407 0 40 BDAB C[C@H](COc1ccccc1)NC(=O)C1CC1 55730895 MIPMGGGAYSNHIF-SNVBAGLBSA-N 219.284 1.980 0 40 BDAB C[C@H](N)C(C)(C)CNC(=O)OC(C)(C)C 258996500 WKHKKUCVQXHKAW-QMMMGPOBSA-N 216.325 1.885 0 40 BDAB O=C(N[C@@H]1CCSC1=O)C1CC=CC1 1565521970 KSTNMQXQIWUSLI-MRVPVSSYSA-N 211.286 1.101 0 40 BDAB COCCNC(=O)Nc1c[nH]c2ccccc12 5299843 PEFMIZHSJHWWQT-UHFFFAOYSA-N 233.271 1.936 0 40 BDAB NC(=O)C1CCN(c2ccnc(C3CC3)n2)CC1 110111400 ICSZYZCHOXXFEU-UHFFFAOYSA-N 246.314 1.056 0 40 BDAB O=Cc1cnn(-c2ccc(Cl)cc2)n1 20246521 FPZXYJQYFWKOKJ-UHFFFAOYSA-N 207.620 1.733 0 40 BDAB in-vitro O=C(O)CCC(=O)N1CCCc2ccccc21 68581 DNKIZDFFMHNPNH-UHFFFAOYSA-N 233.267 1.831 0 40 BDAB Cc1ccccc1NC1=NC(N)=NC(C)(C)N1 203665 BSBZXWIQLSREJM-UHFFFAOYSA-N 231.303 1.417 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)NCc1ccccc1 36532832 FUWHNFZMBCQYGY-ZJUUUORDSA-N 219.240 1.024 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)c1ccccn1 28783225 FTSGMFRKLOUVGA-SECBINFHSA-N 230.271 1.306 0 40 BDAB CC(C)(C)OC(=O)NC1[C@H]2CNC[C@H]1C2 100546209 WULUIRLXYWAJQJ-HTQZYQBOSA-N 212.293 1.119 0 40 BDAB Oc1cccc(CC(=S)N2CCOCC2)c1 1608897 WNZKDEBNSDQEPN-UHFFFAOYSA-N 237.324 1.594 0 40 BDAB in-vitro O=C1c2ccccc2C(=O)N1O[C@H]1CCCCO1 1762086 HCTSKKKGJQTHDG-NSHDSACASA-N 247.250 1.741 0 40 BDAB CC(=O)O[C@@H](C)C(=O)Nc1ccccc1 2042826 LDMCNEBDRSMUHG-QMMMGPOBSA-N 207.229 1.577 0 40 BDAB O=C(O)c1ccc(CC2C[C@@H]3CC[C@@H](C2)N3)nc1 101000637 TVQSIDQNBIOENJ-STQMWFEESA-N 246.310 1.853 0 40 BDAB C/C=C1/[C@H]2CC(C)=C[C@@]1(N)c1ccc(=O)[nH]c1C2 100024790 APLHEOBEIBHCHW-WDAKPOSGSA-N 242.322 1.998 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@H](C1)C(C)(C)C2=O 100925438 GCRMAYACEYEOEI-PELKAZGASA-N 209.289 1.470 0 40 BDAB C[C@H]1CCCCN1C(=O)CNC(=O)C(C)(C)C 32747821 MIVVEMMTNXETPV-JTQLQIEISA-N 240.347 1.550 0 40 BDAB CC[C@@](CCC(C)C)(SCC(N)=O)C(=O)O 2035529 YHVLAOLMXXJLBM-NSHDSACASA-N 247.360 1.875 0 40 BDAB CC(C)n1c([C@@H]2CCCNC2)n[nH]c1=S 60276622 YIJDMGSSJXXVIC-MRVPVSSYSA-N 226.349 1.989 0 40 BDAB in-vitro CCc1ccc(C(=O)O[C@H]2CCOC2)o1 107020227 PWYKQNCJNJMAEY-VIFPVBQESA-N 210.229 1.788 0 40 BDAB CN1CC=C(c2ccccc2)[C@H](CO)C1 525626 XEKJYZSYCTXLJX-LBPRGKRZSA-N 203.285 1.624 0 40 BDAB biogenic CCCN(CC)C(=O)C[C@@H]1CCCNC1 54290718 CTKIZNYECPRDES-NSHDSACASA-N 212.337 1.635 0 40 BDAB Cc1ccc(O)c(C(=O)Nc2ccn(C)n2)c1 22475669 ZUTLPXDTMGLCLS-UHFFFAOYSA-N 231.255 1.686 0 40 BDAB CC(C)=CC(=O)NCc1ccc2c(c1)OCO2 22926749 WEQUFSHWNRSSFP-UHFFFAOYSA-N 233.267 1.998 0 40 BDAB Nc1ccc(OCCN2CCCC2)c(F)c1 12399121 ZXDAQTQQLCSQEM-UHFFFAOYSA-N 224.279 1.883 0 40 BDAB Cc1ccc(C(=O)NC[C@H](C)C(=O)O)c(O)c1 54309687 PAUDPAVVUCIYTQ-QMMMGPOBSA-N 237.255 1.151 0 40 BDAB c1ccc(COC[C@H]2CC[C@H]3NCC[C@H]3O2)nc1 107488049 KADOWRCBBOSVRK-MGPQQGTHSA-N 248.326 1.508 0 40 BDAB CCCOCCOC[C@H]1CCCNC1 42776101 JEWPDLWOAVLUQD-NSHDSACASA-N 201.310 1.429 0 40 BDAB O=C1CCN(Cc2ccc(Cl)cc2)N1 1385196 CWOLTMHYVIZTCW-UHFFFAOYSA-N 210.664 1.577 0 40 BDAB CC1CCN(CNC(=O)c2cccnc2)CC1 1463138 NJUZVSWKNUYVNF-UHFFFAOYSA-N 233.315 1.501 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1cccnc1Cl 35186117 UJMUOTUVRCPNJA-ZETCQYMHSA-N 248.735 1.812 0 40 BDAB Cc1cc(C(=O)OCC(N)=O)c2ccccc2n1 3245458 MKQYVLZDWOAHCL-UHFFFAOYSA-N 244.250 1.185 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2nc[nH]n2)C1(C)C 26259204 WRORRXUMVNONTP-RKDXNWHRSA-N 234.303 1.982 0 40 BDAB CCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C 10028131 YQUVLHOOMJMJDH-UHFFFAOYSA-N 239.271 1.985 0 40 BDAB CC(=O)NC1(c2ccccc2)CCOCC1 90411662 SQZWPRQGBZBAIZ-UHFFFAOYSA-N 219.284 1.828 0 40 BDAB in-vitro Cc1cccc(-c2nnc(=S)[nH]c2O)c1N 44804497 UBMGKENXNLNKCS-UHFFFAOYSA-N 234.284 1.797 0 40 BDAB O=C(NC1CC1)c1cc(-c2ccco2)[nH]n1 28272999 ZWXQNOVZOHAVIS-UHFFFAOYSA-N 217.228 1.562 0 40 BDAB Cc1nc(C)c(C(=O)NC[C@@H]2CCCO2)s1 48355657 OWKMVBUKGOKPBI-VIFPVBQESA-N 240.328 1.669 0 40 BDAB CCCCn1nc(C(N)=O)c2ccccc2c1=O 3476673 UMMCOBVYJHWSGS-UHFFFAOYSA-N 245.282 1.296 0 40 BDAB Cc1nsc(C(=O)O)c1Br 62721877 YTNVKBQZJREQLR-UHFFFAOYSA-N 222.063 1.912 0 40 BDAB COc1ccc(C(=O)N2CCN(C)CC2)cc1 5027230 DWPVVZZGGGCRRM-UHFFFAOYSA-N 234.299 1.083 0 40 BDAB O=C1CC/[N+](=C\c2ccc(Cl)cc2)N1 5252520 BQQZODRIJDCCPY-NTUHNPAUSA-O 209.656 1.206 0 40 BDAB Cc1cc(C)n(CCC(=O)NCc2ccco2)n1 65612416 YYVTVDSYVQVOJK-UHFFFAOYSA-N 247.298 1.799 0 40 BDAB Cc1cc(N2CCCCC2)n2cnnc2n1 4772606 PHVPQOGEVZKSDU-UHFFFAOYSA-N 217.276 1.423 0 40 BDAB Cc1ccc(Cl)cc1NS(=O)(=O)N(C)C 5814988 TTZRAZYYSKVQRA-UHFFFAOYSA-N 248.735 1.867 0 40 BDAB CS(=O)(=O)CC[C@@H](C(=O)O)c1ccccc1 83827092 RHLXNSFBBLTCTN-SNVBAGLBSA-N 242.296 1.290 0 40 BDAB in-vitro OCc1cn2ccc(Br)cc2n1 82695063 SPNFRQFLFQZZRL-UHFFFAOYSA-N 227.061 1.589 0 40 BDAB CCN(Cc1ccoc1)S(C)(=O)=O 72082398 LLARAEHSUDTUGK-UHFFFAOYSA-N 203.263 1.061 0 40 BDAB Cc1cccc(C(=O)NC[C@H]2CCC[C@@H]2O)c1 75877595 YEFDPVMQNGASMV-OLZOCXBDSA-N 233.311 1.886 0 40 BDAB COCc1ccc([C@H]2CCN[C@H]2C(=O)O)cc1 92742225 NXTFFGQCGRGHED-VXGBXAGGSA-N 235.283 1.363 0 40 BDAB O=C(O)c1cnc(N2CCOCC2)c(Cl)c1 19844561 XFBOTZZNNGDKAR-UHFFFAOYSA-N 242.662 1.270 0 40 BDAB Cc1cc2nn(C)c(=O)n2c(-c2ccccc2)n1 65154527 MUBYDWQGYLUEFX-UHFFFAOYSA-N 240.266 1.403 0 40 BDAB C[C@@H](O)CN1CCN(CC2CCCC2)C[C@H]1C 71864531 NXHMGKAEFFOXRS-CHWSQXEVSA-N 240.391 1.564 0 40 BDAB CCCCN(C)C(=O)Nc1nccn(C)c1=O 97113817 YUAJXAITGTXKQP-UHFFFAOYSA-N 238.291 1.044 0 40 BDAB Cc1ccc([C@@](C)(O)CNC(=O)c2ccc[nH]2)o1 78964066 IAJHUBPUPCSCQR-ZDUSSCGKSA-N 248.282 1.554 0 40 BDAB CNC1CC(NC(=O)OC(C)(C)C)C1 87651017 MCNDOUJOQHVZFB-UHFFFAOYSA-N 200.282 1.262 0 40 BDAB Nc1nnc(-c2cnn(CC(F)F)c2)s1 408717590 JIKYPIBEYLPARK-UHFFFAOYSA-N 231.231 1.249 0 40 BDAB CCc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1 409379678 YIUZISCROFOTRU-LLVKDONJSA-N 242.282 1.425 0 40 BDAB Cc1snnc1C(=O)NCc1ccccc1 28576598 BITUQWOUAWJVEQ-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB CCOC[C@@H]1CNCc2c1cnn2CC 306130972 JTUKSMDXUNGVDN-VIFPVBQESA-N 209.293 1.126 0 40 BDAB O=C1Cc2ncc(C(F)(F)F)cc2N1 39075365 DVEYYVCFYITQQF-UHFFFAOYSA-N 202.135 1.595 0 40 BDAB COc1cc2c(cc1O)CCN(C)[C@@H]2C 2005067 BQWXVEGUQMSXOH-MRVPVSSYSA-N 207.273 1.950 0 40 BDAB biogenic CC[C@H](N)c1cnc(N2CCNCC2)c(C)c1 72222541 GSNDNEGNUUQFKB-LBPRGKRZSA-N 234.347 1.209 0 40 BDAB COC(=O)COc1cccc2c1CCN2C(C)=O 32501099 NCUAMSLAJKGDDB-UHFFFAOYSA-N 249.266 1.147 0 40 BDAB Cc1nn(C)c2c(NCC(C)C)ncnc12 32649808 BJJGSAXGEBCXFU-UHFFFAOYSA-N 219.292 1.740 0 40 BDAB Fc1cccc(F)c1CN1CCCNCC1 38086939 PFGDUYKLKKCLLC-UHFFFAOYSA-N 226.270 1.760 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1ccc(F)cc1 35206869 GKDAZGLZHZRCGB-QMMMGPOBSA-N 210.252 1.131 0 40 BDAB CCOC(=O)c1ccc2c(ccc[n+]2[O-])c1 72220765 ZWJSAXUONDRCOV-UHFFFAOYSA-N 217.224 1.650 0 40 BDAB C[C@H](NC(=O)CCCC(=O)O)c1ccncc1 32610954 OYNQSANDEVXNBS-VIFPVBQESA-N 236.271 1.514 0 40 BDAB CC1(C)CO[C@H](CO)CN1Cc1ccccc1 211283516 XEKXQVREALXLQT-ZDUSSCGKSA-N 235.327 1.658 0 40 BDAB CC1=C(C(=O)O)[C@H](c2ccc(C)cc2)CC(=O)N1 44563708 LSOCVXKXBIYWHJ-NSHDSACASA-N 245.278 1.957 0 40 BDAB COCCN1CCCC[C@@H]1c1cc[nH]n1 72381558 LCDAAOWJIPGOAA-LLVKDONJSA-N 209.293 1.583 0 40 BDAB CC(C)(C)NC(=O)NCC1(N)CCCCC1 41044048 AEEUHEAROVFWRX-UHFFFAOYSA-N 227.352 1.746 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=N)N)C1 83298253 GNZWSPLUXPUAPB-ZETCQYMHSA-N 213.281 1.179 0 40 BDAB COC(=O)[C@H]1CC(=O)c2cc(F)c(C)cc2O1 85399693 MQALFWZLVTTZRG-LLVKDONJSA-N 238.214 1.641 0 40 BDAB N[C@H]1CCN(c2ccc(Cl)cc2F)C1=O 49649139 LSIFBMWPCIURGG-QMMMGPOBSA-N 228.654 1.543 0 40 BDAB CCC[C@H]1NC(=O)N(C[Si](C)(C)C)C1=O 195530093 CLISQFHWFPAICP-MRVPVSSYSA-N 228.368 1.584 0 40 BDAB Cc1ccc(F)cc1NC(=O)C(=O)NC(C)C 42646080 ANKUZNZGYFWOQJ-UHFFFAOYSA-N 238.262 1.597 0 40 BDAB O[C@H]1C[C@@H](C(F)(F)F)Cc2ncncc21 85399230 NUQFAOLYAZFSFQ-XNCJUZBTSA-N 218.178 1.635 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)C1(O)CCCC1 98019359 XVOJDDMPZFZWEW-MNOVXSKESA-N 225.332 1.986 0 40 BDAB Cn1cc(NCc2ccccc2C(=O)O)cn1 236110373 NEXVBQSRPRQZBG-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB COC[C@H](N[C@@H]1CC(=O)N(C2CC2)C1)C(C)C 90182126 SJNIRGLWSDIWDS-PWSUYJOCSA-N 240.347 1.010 0 40 BDAB C[C@@H](c1nccs1)N1CCC(O)CC1 95147652 GAMJMTZMPWCUPC-QMMMGPOBSA-N 212.318 1.661 0 40 BDAB CC[C@@H]([C@H](O)c1ccccc1C)S(C)(=O)=O 96519500 FIOBBIGPQMBXNB-NWDGAFQWSA-N 242.340 1.852 0 40 BDAB O=c1cc(CN2CCNCC2)c2ccccc2o1 96517061 WWPCQROJWITFSV-UHFFFAOYSA-N 244.294 1.198 0 40 BDAB C[C@@H](c1nccs1)N(C)[C@H]1CCCNC1 95068180 HLWZWVHOTIFKLT-UWVGGRQHSA-N 225.361 1.888 0 40 BDAB CC/C=C(\C)C(=O)N1CCC[C@H]([C@H](C)N)C1 252463852 HYDQSJYUQCVBSG-RZZPXTMHSA-N 224.348 1.929 0 40 BDAB CC1(C)[C@@H]2CC[C@]13C[S@](=O)N1O[C@]13C2 521806768 QNQFARAPCHKANC-XIRSQJFYSA-N 213.302 1.434 0 40 BDAB CN(C)CCCN1CCN[C@@H]2CCCC[C@H]21 252516986 YPIRJMMOVGXRPY-CHWSQXEVSA-N 225.380 1.155 0 40 BDAB O=C(O)CSCC(=O)c1cc(F)cc(F)c1 95634188 GGGPITFQNXGJQX-UHFFFAOYSA-N 246.234 1.965 0 40 BDAB N[C@@H](CCC(=O)c1ccc(Cl)cc1)C(=O)O 575410695 ALXZLIWYNMCJJR-VIFPVBQESA-N 241.674 1.715 0 40 BDAB CNC(=O)CSCc1cccc(F)c1 41364553 CHOBQTRFOBPBLK-UHFFFAOYSA-N 213.277 1.805 0 40 BDAB O=c1nc2sc(Br)cc2c(O)[nH]1 675082791 LUEKLTVSHRKDME-UHFFFAOYSA-N 247.073 1.453 0 40 BDAB CCNC(=O)Nc1ccc(N2CCOCC2)cc1 43467313 GDJJDJRGBQVNJI-UHFFFAOYSA-N 249.314 1.665 0 40 BDAB COC(=O)CCc1ccc(OC)c(F)c1 57496631 UFFGNSKYXYPMFH-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB in-vitro CCCOC(=O)[C@H](C)NC(=O)c1ccccc1 57971209 NDQXQTQQDSGQRM-JTQLQIEISA-N 235.283 1.758 0 40 BDAB C/C=C\C(=O)OCCOCC(F)(F)F 1565661351 QUQUDSIMMLKVCK-IHWYPQMZSA-N 212.167 1.685 0 40 BDAB COCCN1CCN(CC(C)C)C[C@H]1C 69840632 WPRVQOMCWJCWSA-GFCCVEGCSA-N 214.353 1.295 0 40 BDAB CN1C[C@@H](NC[C@@H]2CC=CCC2)CC1=O 98020656 JJYRASANHGWQGQ-MNOVXSKESA-N 208.305 1.163 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]12CC[C@@H](N)C2 606301592 OBVRPRABJWWRJS-BXKDBHETSA-N 226.320 1.877 0 40 BDAB CC1=NNC(=O)C[C@H]1[C@H](O)c1ccccc1 5757827 CGBRJTVCEKXLHA-ZYHUDNBSSA-N 218.256 1.232 0 40 BDAB CCn1nccc1C(=O)NCc1ccccc1 13699167 IGQSWHJMIKJYKR-UHFFFAOYSA-N 229.283 1.833 0 40 BDAB CC(C)COC(=O)C[C@H](N)C(=O)OCC(C)C 19203222 VVKXLCBSWNDXIV-JTQLQIEISA-N 245.319 1.102 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1 19473275 UGNDVMGUDTUVJF-JSGCOSHPSA-N 246.354 1.957 0 40 BDAB COCCN[C@@H](C)c1ccc(OC)cc1 19881423 MXLZQVIPKPZWMR-JTQLQIEISA-N 209.289 1.992 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](O)C2 169804859 PNYPYVVSZDGBSI-QCLAVDOMSA-N 245.294 1.857 0 40 BDAB O=C(O)[C@H](O)C(F)(F)c1ccc(F)cc1 4334624 WIFULKKXYLKOPN-ZETCQYMHSA-N 220.146 1.363 0 40 BDAB O=C(CN1CCCC1)Nc1ccccc1F 5022685 PFOYIXIOJDBRON-UHFFFAOYSA-N 222.263 1.860 0 40 BDAB CO[C@H]1CN(C2CCOCC2)C[C@@]12CCCO2 2037849910 KYRGQQLIRJTFTD-STQMWFEESA-N 241.331 1.045 0 40 BDAB Cc1ccc(-n2ccn3cnnc3c2=O)cc1C 2298067097 FYUMBMRZXPTMLT-UHFFFAOYSA-N 240.266 1.497 0 40 BDAB C[C@H]1CN(c2cnc3ccccc3n2)CCO1 26140653 MFLIBCBZXJILKW-JTQLQIEISA-N 229.283 1.855 0 40 BDAB CCONC(=O)Cc1ccc2c(c1)OCCO2 40047392 SSMUIPUMARGLES-UHFFFAOYSA-N 237.255 1.068 0 40 BDAB C[C@@H](NC(N)=O)C(=O)NCCC1=CCCCC1 30944526 WJOOXJYBLFGKSX-SECBINFHSA-N 239.319 1.050 0 40 BDAB CC1=NN(C(=O)C2CC2)[C@@](O)(C(F)(F)F)C1 81374 VKZAOVGRJUDSSJ-QMMMGPOBSA-N 236.193 1.256 0 40 BDAB Cc1cc(CN2C[C@H](C)O[C@H](C)C2)on1 40475764 QILNTVUYTHSCDC-AOOOYVTPSA-N 210.277 1.592 0 40 BDAB O=c1ccn(CCCc2ccccc2)c(=O)[nH]1 1443460 SLVUYPCNQAKEFR-UHFFFAOYSA-N 230.267 1.169 0 40 BDAB O=C1CC[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1 100674165 IJDQMMRUGPTJRM-VXGBXAGGSA-N 249.310 1.673 0 40 BDAB CO[C@H]1[C@H](O)c2ccccc2N1C(C)=O 1608205 QBCUORKCMRFDHT-MNOVXSKESA-N 207.229 1.059 0 40 BDAB O=C1CCCC[C@]1(O)Cc1ccc2c(c1)OCO2 1608666 WNDLYGMSTNYFPS-AWEZNQCLSA-N 248.278 1.832 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)O 1653020 ZULOUGGNZOVTOV-MFKMUULPSA-N 249.310 1.845 0 40 BDAB CSc1ccc(C)cc1S(=O)(=O)O 4671340 RZHOQALUQJDFBN-UHFFFAOYSA-N 218.299 1.964 0 40 BDAB O=C(O)c1cccc(S(=O)(=O)C2CC2)c1 107253525 UQXMLNANFRRZCW-UHFFFAOYSA-N 226.253 1.321 0 40 BDAB C[C@@H]1CN(c2cnc3ccccc3n2)CCN1 52783536 ICYQRLRRSLBVQO-SNVBAGLBSA-N 228.299 1.428 0 40 BDAB COCC1CCN(c2nc(N)cs2)CC1 103695386 FEVGAZPNCGPOJV-UHFFFAOYSA-N 227.333 1.588 0 40 BDAB NC(=O)c1c(N)sc2c1CCSC2 100134642 TWFFCINLEDOZIR-UHFFFAOYSA-N 214.315 1.219 0 40 BDAB Cc1ccnc(SC2CCNCC2)n1 51332208 ZBCPYCBBMRVWPR-UHFFFAOYSA-N 209.318 1.629 0 40 BDAB O[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1c1ccccc1 104228600 WQPYOHFLZYRPPI-FVCCEPFGSA-N 203.285 1.655 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccc(C)cc1 22129943 NGKNKSOOFHUJQF-AAEUAGOBSA-N 247.294 1.989 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)NC1CC1 44444241 QDWFOLORIUEFGW-QMMMGPOBSA-N 208.261 1.672 0 40 BDAB Cc1ccc(F)cc1NCC(=O)NC1CC1 10223249 LDPFFFQDMFTYFF-UHFFFAOYSA-N 222.263 1.825 0 40 BDAB CCCCNC(=O)CN1CCc2ccccc2C1 58378292 BNWIULOADPUTKP-UHFFFAOYSA-N 246.354 1.961 0 40 BDAB C[C@@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C 36259408 CYHXMDGVHQPUBV-BBBLOLIVSA-N 210.321 1.241 0 40 BDAB in-vitro Cc1csc(NC(=O)[C@H](C)n2cccn2)n1 28193715 VNFFWTCUCWKDSJ-QMMMGPOBSA-N 236.300 1.848 0 40 BDAB CON(C)C(=O)[C@H]1Oc2ccccc2O[C@H]1C 36392847 YUPSWMUXCKSMPJ-KWQFWETISA-N 237.255 1.235 0 40 BDAB OC[C@@H](Cc1ccccc1)NCc1cncs1 63218983 HUBDRMATDNYWOX-GFCCVEGCSA-N 248.351 1.836 0 40 BDAB Cn1c(S[C@H]2CCOC2=O)nc2ccccc21 6628778 JZIHWAUPUBCUJP-JTQLQIEISA-N 248.307 1.981 0 40 BDAB Cc1cc(C)n(CCNC(=O)c2ccccn2)n1 28573903 WCPWTTMJQHSDMQ-UHFFFAOYSA-N 244.298 1.325 0 40 BDAB Cn1nc(-c2cccc(N)c2)nc1C1CC1 82533985 JUUQEGWKJKXMLZ-UHFFFAOYSA-N 214.272 1.942 0 40 BDAB O=C(O)COc1ccc(Cl)cc1F 75880727 IOGSUCYKLVFPEH-UHFFFAOYSA-N 204.584 1.943 0 40 BDAB in-vitro CCCCCN1CC(=O)N[C@@H]1c1ccccn1 97052890 QQLUDZROXHBRRZ-ZDUSSCGKSA-N 233.315 1.702 0 40 BDAB Cc1ncccc1C(=O)N1C[C@@H](C)N[C@H](C)C1 94649199 DASVEWZVWNZLIE-NXEZZACHSA-N 233.315 1.212 0 40 BDAB Cc1cccc2c1C(=O)NC1(CCOCC1)N2 77472380 CTNLEKVQLJGMSZ-UHFFFAOYSA-N 232.283 1.657 0 40 BDAB C[C@H]1CC(C)(C)C[C@@](CO)(NCCCO)C1 84686138 VEQYPHJTDIRONH-AAEUAGOBSA-N 229.364 1.536 0 40 BDAB O=C1Nc2cc(Cl)ccc2C12OCCCO2 26463894 AHVGAMJNQKMBJX-UHFFFAOYSA-N 239.658 1.882 0 40 BDAB NC[C@@]1(CO)C[C@H]1c1ccc(Cl)cc1 62713472 NJYRNIMNZFYCPB-WDEREUQCSA-N 211.692 1.765 0 40 BDAB Nc1ncn(C(=S)Nc2ccccc2)n1 17419154 LMQMZZLPSSJDBM-UHFFFAOYSA-N 219.273 1.105 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H]3CN(C)C[C@H]32)o1 644822441 SVPQXSCVFYUYMX-WDEREUQCSA-N 234.299 1.364 0 40 BDAB Cc1ccc(CN(C)C(=O)C2CCOCC2)o1 60781715 BCFIMQHIBOWNAE-UHFFFAOYSA-N 237.299 1.973 0 40 BDAB C[C@H](N)C(=O)N[C@H](C)c1cccc(Cl)c1 38092784 OLUXNBVXNWJBQB-JGVFFNPUSA-N 226.707 1.864 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2ccccc2=O)C1 34862815 CIWFMQANJKHTDE-TXEJJXNPSA-N 248.326 1.353 0 40 BDAB N[C@@H](Cc1cc(F)cc(Cl)c1)C(=O)O 39712882 DORXZOHSYXOQIU-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB O=C(c1n[nH]c2ccccc12)n1ccnc1 39018919 OZONCPQRZFHYCT-UHFFFAOYSA-N 212.212 1.448 0 40 BDAB CCN1CCN(c2cc(C)c(CO)cn2)CC1 72223620 DECHRDWCXPQPGN-UHFFFAOYSA-N 235.331 1.024 0 40 BDAB CCn1c2cc(C)oc2c2cn[nH]c(=O)c21 72335344 BAZIIPWHUHSVQX-UHFFFAOYSA-N 217.228 1.799 0 40 BDAB NCCN(Cc1cccc2c1OCCO2)C1CC1 79421413 AKJKEGYFUIOWNZ-UHFFFAOYSA-N 248.326 1.381 0 40 BDAB CC(C)c1nc(C(=O)N2CCCC2)c[nH]1 74164728 HXWHWRJPYJYWKO-UHFFFAOYSA-N 207.277 1.769 0 40 BDAB CNc1ncc(I)cn1 74941918 JNEAWFSSFYRAMO-UHFFFAOYSA-N 235.028 1.123 0 40 BDAB COC[C@@H](C)OC(=O)c1c(C)nn2cccnc12 73834608 FWWJEAJNMKYSOA-MRVPVSSYSA-N 249.270 1.229 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2ccccc2Cl)C1 225609102 DDZZQUCYKMUZND-ONGXEEELSA-N 225.719 1.978 0 40 BDAB CC[C@@H]1COCCN1C(=O)C1=CCCC1 89949306 FPOZXVMQAVKSAG-LLVKDONJSA-N 209.289 1.734 0 40 BDAB O=c1[nH]nc(O)n1-c1cc(Cl)cc(Cl)c1 44790186 HCQSIVSKXQMCIF-UHFFFAOYSA-N 246.053 1.573 0 40 BDAB CC(C)CSCCn1ncccc1=O 195419819 DCKYJCRRHJHHSG-UHFFFAOYSA-N 212.318 1.633 0 40 BDAB CCCn1cc(C(=O)CC(=O)OC)cn1 48623149 GHBCJQJUHPJYEG-UHFFFAOYSA-N 210.233 1.039 0 40 BDAB Nc1cc(C(=O)NC2CC2)ccc1NC1CC1 225409425 XNZNSTUFCKCQKA-UHFFFAOYSA-N 231.299 1.735 0 40 BDAB CCOC(=O)C(CC1CCC1)C(=O)OCC 85392160 KXCXWZDZVIXGFE-UHFFFAOYSA-N 228.288 1.919 0 40 BDAB C/C=C(/C)C(=O)NC[C@@H](CC(C)C)C(=O)O 225551127 QAEXLQGGWCDCGB-HYHWUIIZSA-N 227.304 1.816 0 40 BDAB CCCC[C@@]1(C)NC(=S)N(C(C)C)N1 225347896 DVEJYELFPNDHBJ-JTQLQIEISA-N 215.366 1.996 0 40 BDAB CCS(=O)(=O)C[C@H](N)c1cccc(Cl)c1 96524749 NREUSOPWVMUFSO-JTQLQIEISA-N 247.747 1.775 0 40 BDAB COC(=O)[C@H](N)c1ccc(OC)cc1F 95639632 HPBDHFSVJXEIRS-SECBINFHSA-N 213.208 1.007 0 40 BDAB CC[C@@H]([C@@H](O)c1ccccc1)S(=O)(=O)CC 96519530 CZWLKIORRSCDLE-RYUDHWBXSA-N 242.340 1.933 0 40 BDAB Brc1nc2c(s1)CNC2 91692877 KBJLTWPOZQCWGF-UHFFFAOYSA-N 205.080 1.509 0 40 BDAB CC(C)C(=O)NCc1cc(Br)no1 95098317 PSIQCRWFXCVMPT-UHFFFAOYSA-N 247.092 1.709 0 40 BDAB O=C(O)[C@@H]1CCN(c2cc(C3CC3)ncn2)C1 96516861 ZOEWZUTUSSINNS-SECBINFHSA-N 233.271 1.265 0 40 BDAB OCC1CCN(C2Cc3ccccc3C2)CC1 245015310 LVHPIAQBTUVFSJ-UHFFFAOYSA-N 231.339 1.858 0 40 BDAB Nc1ccnc(OC2COC2)c1Br 242687282 UDMMXQPPVUWPML-UHFFFAOYSA-N 245.076 1.204 0 40 BDAB CN1CCC[C@@H](Cc2cnc(N(C)C)cn2)CC1 257340008 ZECWQTULPRZXJP-GFCCVEGCSA-N 248.374 1.817 0 40 BDAB CCC(=O)N1CCO[C@](C)(c2n[nH]cc2C)C1 257275338 NOXXZXXWXFCHBW-LBPRGKRZSA-N 237.303 1.202 0 40 BDAB CC1=C(C)C(=O)N(Cc2ccccc2)C1=O 20123464 NWEXGKZWIAYHGY-UHFFFAOYSA-N 215.252 1.892 0 40 BDAB CNC[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 252492948 MYCOBMTYLKGGMC-IUCAKERBSA-N 232.299 1.553 0 40 BDAB COC(=O)c1ccc([C@H]2C[C@@H]2C(=O)O)cc1 62494880 IXSGVZYMCKOUAM-ZJUUUORDSA-N 220.224 1.661 0 40 BDAB N[C@@H](Cc1cc(F)c(F)c(F)c1F)C(=O)O 56955824 XPEAYFZWBKHVDF-YFKPBYRVSA-N 237.152 1.197 0 40 BDAB CCNC(=O)NCCc1nc(CC)c(C)s1 71892295 HVGGWRVZJFXLCY-UHFFFAOYSA-N 241.360 1.876 0 40 BDAB COc1ccc(NC(=O)c2cc(N)n[nH]2)cc1 72338310 ILKYFNVCPDLODM-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB O=C(/C=C/c1ccco1)NC[C@H](O)c1ccoc1 85471622 MFNJEBQSEYUDNL-PCAWENJQSA-N 247.250 1.736 0 40 BDAB O=C(O)c1cc(Br)cn2cnnc12 1772769091 NEZGSPBXJRTLBH-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB Cc1noc(C)c1CN1CCn2ccnc2C1 97201652 GYWCOLZHMQIXGC-UHFFFAOYSA-N 232.287 1.504 0 40 BDAB CC1(C)CO[C@H](c2ccc3c(c2)OCO3)N1 2044030 BOQQKDWUGNTJJY-LLVKDONJSA-N 221.256 1.812 0 40 BDAB NC(=O)c1ccc2c(c1)-c1ccc(C(N)=O)cc1-2 15020910 RQSSAULZYQXWNP-UHFFFAOYSA-N 238.246 1.532 0 40 BDAB N[C](Cc1ccc(F)cc1F)C(=O)O 1560408851 YORUCZPAZGWSCR-UHFFFAOYSA-N 200.164 1.083 0 40 BDAB C[C@@H](O)CN1CCCC[C@@H]1c1cccnc1 5394057 VAZXXAVHCHRHJJ-DGCLKSJQSA-N 220.316 1.989 0 40 BDAB biogenic,in-vitro CCOC(=O)c1cc[nH]c1C(=O)OCC 14684352 AKCIUXOENLCRHO-UHFFFAOYSA-N 211.217 1.368 0 40 BDAB CN1CCC[C@@H](C(=O)Nc2cccnc2)C1 165495450 XULVRWQNLNNTTN-SNVBAGLBSA-N 219.288 1.362 0 40 BDAB COCC(=O)Nc1ccc2c(c1)CCN2C(C)=O 12133330 DFDRXNVHVUBJPV-UHFFFAOYSA-N 248.282 1.181 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1 16887604 MRQNYXGJZLWYHT-MNOVXSKESA-N 204.225 1.834 0 40 BDAB in-vitro CC(=O)C[C@H](C)NC(=O)c1cc(Cl)cn1C 129190549 MHGFYHUAZWHIIA-ZETCQYMHSA-N 242.706 1.776 0 40 BDAB Cn1cnnc1CN[C@H]1CCc2ccc(F)cc21 95420207 DDCVEWYLNUKQKC-LBPRGKRZSA-N 246.289 1.731 0 40 BDAB O=c1cc(C2CC2)ncn1CC1CCNCC1 395867365 XIMBWPZTNGJLFD-UHFFFAOYSA-N 233.315 1.120 0 40 BDAB CCCCN1C(=O)N(O)C(C)(C)[C@]1(C)O 15898214 MITNJEHCDLPYTC-JTQLQIEISA-N 216.281 1.400 0 40 BDAB CC(=O)Nc1c(C(N)=O)oc2ccccc12 862739 YISFQSLQYUMYEX-UHFFFAOYSA-N 218.212 1.490 0 40 BDAB O=C(NCCCn1cccn1)[C@@H]1CC=CCC1 40072032 UCXDZUAXFKXQOY-GFCCVEGCSA-N 233.315 1.746 0 40 BDAB COC(=O)/C=C1\Nc2ccccc2OC1=O 100282202 HYUHHJZPKDHFRH-VURMDHGXSA-N 219.196 1.074 0 40 BDAB CC[C@@H](Sc1nncn1C1CC1)C(=O)OC 40487664 CLNWDNDYNNNKJL-MRVPVSSYSA-N 241.316 1.657 0 40 BDAB CN[C@H](COC)Cc1ccc(F)cc1F 50886210 VOPKICKDORISFL-JTQLQIEISA-N 215.243 1.742 0 40 BDAB CSC(SC)=C(C(=O)O)P(=O)(O)O 1642564 AIYQPHFFVMHKNV-UHFFFAOYSA-N 244.230 1.144 0 40 BDAB N[C@]1(C(=O)O)CCC[C@H]1Cc1ccccc1 1665203 YOKZHUCQQAPVID-WCQYABFASA-N 219.284 1.811 0 40 BDAB Cc1cccc(OCc2nnc(N)o2)c1 2016157 HTCGNPSDCJIEGF-UHFFFAOYSA-N 205.217 1.539 0 40 BDAB Cc1nn(CC2CC2)c(=O)n1-c1ccccc1 4089123 IKAYMVJOCUORAZ-UHFFFAOYSA-N 229.283 1.752 0 40 BDAB CNC(=O)c1ccc(NC(=O)NC(C)C)cc1 20534923 WQEPPWUHCJRSKD-UHFFFAOYSA-N 235.287 1.576 0 40 BDAB COC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 4218447 XTEBQNDUKRDKGB-OIBJUYFYSA-N 208.213 1.388 0 40 BDAB C=Cn1nnc(NC(=O)c2cccc(Cl)c2)n1 10119540 SSFTWVMMAIRROK-UHFFFAOYSA-N 249.661 1.679 0 40 BDAB COc1ccc(NC(=O)[C@@H](N)C(C)C)cc1 11958687 LXHBAITXXCTISP-NSHDSACASA-N 222.288 1.617 0 40 BDAB COCc1cc(Cl)nc([C@H]2CCOC2)n1 51700417 SOOLVCVSFAMWGA-ZETCQYMHSA-N 228.679 1.780 0 40 BDAB O=C(NC[C@H]1CCOC1)c1cccc2cn[nH]c12 41367919 LNHVVCPHZDGMFC-SECBINFHSA-N 245.282 1.329 0 40 BDAB CC(=O)NC1CCN(Cc2ccccn2)CC1 53990173 XDWAPSUQPYXTBR-UHFFFAOYSA-N 233.315 1.182 0 40 BDAB Cc1oc(C)c(C(=O)Nc2nc[nH]n2)c1C 23140835 FKARYVWJNSTOIX-UHFFFAOYSA-N 220.232 1.575 0 40 BDAB CC(C)n1nc2ccc(C(=O)O)cc2n1 107838356 IYLNNOTVLDMGCQ-UHFFFAOYSA-N 205.217 1.710 0 40 BDAB COc1ccc(C(=O)c2ncco2)c(OC)c1 43210569 XYQLAFKYEMMWIY-UHFFFAOYSA-N 233.223 1.923 0 40 BDAB C[C@@H](N)c1ccc(NS(C)(=O)=O)cc1 22173778 DCEDNQCQVNFNSU-SSDOTTSWSA-N 214.290 1.078 0 40 BDAB C[C@@H](N)c1nc(-c2cccc(F)c2)no1 34797632 JYWCLNMDUFEPTB-ZCFIWIBFSA-N 207.208 1.895 0 40 BDAB in-vitro CS(=O)(=O)CC(=O)c1ccccc1Cl 1400532 KYFMGWNHBLQBQJ-UHFFFAOYSA-N 232.688 1.567 0 40 BDAB N[C@H]1CCN(c2ncnc3ccccc23)C1 50244291 JUOPLTBLHDAQTE-VIFPVBQESA-N 214.272 1.167 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1cccc(F)c1 25681306 UBMGYXAXUIOGLO-QMMMGPOBSA-N 238.262 1.080 0 40 BDAB O=C1Cc2cc(C(=O)O)c(Cl)cc2N1 35359319 GALGGHJFGWMWCN-UHFFFAOYSA-N 211.604 1.533 0 40 BDAB CCC1(CC)[C@H](NC[C@H](C)O)C[C@H]1OC 108329826 YKJRALUXLKEMFP-HBNTYKKESA-N 215.337 1.551 0 40 BDAB C[C@H](NC(=O)NCc1ccco1)[C@@H]1CCCO1 44917352 NJHSKUIKHCNKRL-ONGXEEELSA-N 238.287 1.646 0 40 BDAB Cc1cc(NC(=O)CCc2ccncc2)no1 45007912 GVRJAJSZDZCRTN-UHFFFAOYSA-N 231.255 1.949 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)C=C(C)C 48432564 RANATYRNIWARBN-LLVKDONJSA-N 211.305 1.838 0 40 BDAB COC(=O)[C@H](CN)Cc1cc(F)c(F)c(F)c1 62706070 FZQBFZQBXQAESY-ZETCQYMHSA-N 247.216 1.394 0 40 BDAB Cc1cnc(C(=O)NCc2ccccc2)cn1 6337448 LUECSNIBRZXCAI-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB C[C@@H](NC(=O)Nc1cn[nH]c1)[C@H]1CCCO1 65417668 KYYMSFFGBGLZTI-VXNVDRBHSA-N 224.264 1.099 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)nn2)cc1Cl 20216548 BASDRBSFCORCEH-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB C[C@H](O)[C@@H]1CCCCN1Cc1cccnc1 69814869 PSGAHSBNYBHBII-AAEUAGOBSA-N 220.316 1.817 0 40 BDAB COc1ccc(C2=NO[C@@H](CN)C2)cc1C 69978208 QPEXWXDOJYTNRH-SNVBAGLBSA-N 220.272 1.455 0 40 BDAB c1ccc(N[C@@H]2CO[C@@]3(CCNC3)C2)cc1 306123344 AKOZROPGJXWSAW-STQMWFEESA-N 218.300 1.620 0 40 BDAB Cc1n[nH]c([C@H](NC(=O)[C@@H]2C[C@@H]2C)C(C)C)n1 96418556 HJMPDYGCXCDDDV-FXBDTBDDSA-N 236.319 1.582 0 40 BDAB NC(=O)[C@]1(CCCc2ccccn2)CCCN1 72343772 GDLDQFTZWZESJD-ZDUSSCGKSA-N 233.315 1.012 0 40 BDAB N[C@H]1CCc2nnc(Cc3ccccc3)n2C1 95829552 ZJFKOPCGVFGAAF-NSHDSACASA-N 228.299 1.142 0 40 BDAB in-vitro CN1CCN(C(=O)[C@H]2Cc3ccccc32)CC1 85684524 ARIABCPDTLFPHY-ZDUSSCGKSA-N 230.311 1.100 0 40 BDAB O=C(CC[C@@H]1CCCO1)NC[C@@H]1CCCS1 89598128 GDFRKQVJSOKUHW-QWRGUYRKSA-N 243.372 1.957 0 40 BDAB COc1ccc(C(=O)Nc2nonc2C)cc1 27662811 IJZFEMOLYXFPMN-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB CC(C)CN1C(=O)C[C@@H](N)[C@H]1c1cccnc1 62209889 MZVMWXNKEYQFOP-DGCLKSJQSA-N 233.315 1.338 0 40 BDAB Cc1ccc2c(c1)[C@@H](C(=O)O)CC(=O)N2C 62712359 PFYNOBLEIKJPIW-VIFPVBQESA-N 219.240 1.530 0 40 BDAB CSCC[C@@H](NCC(C)C)C(=O)O 37965633 YOGNWYNEGKALGZ-MRVPVSSYSA-N 205.323 1.438 0 40 BDAB COC(=O)c1cccc(C[C@H]2CCNC2)c1 35571908 KNEZYFRQMRLOHZ-LLVKDONJSA-N 219.284 1.625 0 40 BDAB CC(=O)c1cccc(-n2nc(C(=O)O)cc2O)c1 217708329 CWILRQWEERDWAG-UHFFFAOYSA-N 246.222 1.479 0 40 BDAB CONC(=O)c1cncc(Br)c1 70267297 UENAHIKZBJUMNQ-UHFFFAOYSA-N 231.049 1.135 0 40 BDAB CC(C)NCC1(COC2CCOCC2)CC1 217796739 KYFMWHZDEBUVIO-UHFFFAOYSA-N 227.348 1.960 0 40 BDAB CN[C@@H]1CC[C@H]2Nc3ccc(C(N)=O)cc3[C@@H]2C1 33962295 SXXGWGNELXGULR-SUZMYJTESA-N 245.326 1.435 0 40 BDAB in-man NCCn1c(=O)oc2cc(Cl)ccc21 72397453 RDGMRHFSJSYXRF-UHFFFAOYSA-N 212.636 1.207 0 40 BDAB CSc1nccc(N2CCC[C@H](CN)C2)n1 72203117 FUBCNNVJTCWJNG-SECBINFHSA-N 238.360 1.374 0 40 BDAB O=C1CC[C@@H]2[C@@H](O)c3ccsc3CN12 33836200 XDFGKFSIVKZXKJ-XCBNKYQSSA-N 209.270 1.286 0 40 BDAB O[C@@H](CNC1CC1)COc1ccc(F)cc1 32014944 RPPVFDIILKPXNW-NSHDSACASA-N 225.263 1.317 0 40 BDAB CC[C@@H](CO)NCc1cc(C)ccc1OC 35161776 TUCWXCFIOYSXAN-LBPRGKRZSA-N 223.316 1.864 0 40 BDAB CO/C=C(/C(=O)OC)c1ccccc1O 34273924 CUEDLSLTSIRGCF-VQHVLOKHSA-N 208.213 1.553 0 40 BDAB Clc1ncc(CO[C@H]2CCNC2)s1 72411055 GJFOEJLJQUXOLU-LURJTMIESA-N 218.709 1.675 0 40 BDAB Cc1c[nH]nc1[C@H]1CCN(C(=O)c2cnco2)C1 72386369 UMNWRYGENPMCBT-VIFPVBQESA-N 246.270 1.336 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](COCCO)C1 79390473 WLNJPQSJIZXVES-JTQLQIEISA-N 245.319 1.252 0 40 BDAB C[C@H]1CCCC[C@@H]1CN1CCO[C@@H](CO)C1 195560394 SVLQQXIJPAJIMQ-YNEHKIRRSA-N 227.348 1.506 0 40 BDAB NCCCN(Cc1ccco1)C[C@@H]1CCCO1 45796283 OZKPEICSLPFZDA-ZDUSSCGKSA-N 238.331 1.609 0 40 BDAB Cc1nc2ccccc2n(CCCN)c1=O 41630453 XQIIXIYJSHCQTR-UHFFFAOYSA-N 217.272 1.054 0 40 BDAB Cc1cc(CN)ccc1[C@H]1CCNC(=O)C1 199775673 NIAOEPBQULTKIA-NSHDSACASA-N 218.300 1.447 0 40 BDAB Cc1cc(NC(=O)[C@H]2C[C@H]2C2CC2)n(C)n1 84101838 FUMOJAYKEPXAJJ-UWVGGRQHSA-N 219.288 1.713 0 40 BDAB Cc1c(C(=O)O)nn(C)c1NC(=O)C(C)C 45928918 HLJQYEXDLVQHJV-UHFFFAOYSA-N 225.248 1.021 0 40 BDAB CN1CCC[C@@H]1CCN[C@@H](CO)c1ccccc1 195557825 MDJUYKSLBVRKJC-CABCVRRESA-N 248.370 1.794 0 40 BDAB CC(C)[C@@H](CO)NCc1ccc(F)cc1 82685194 INHZSMMPGDEBDC-GFCCVEGCSA-N 211.280 1.932 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3cccnc3)C[C@H]2O1 96062542 DCXNLJBAKNOGIL-GMXVVIOVSA-N 246.310 1.721 0 40 BDAB Cc1nn(C)cc1C(=O)O[C@@H](C)C(F)(F)F 96443052 CQKFUDUJZPQRJU-LURJTMIESA-N 236.193 1.836 0 40 BDAB COC(=O)c1cnn(-c2ccccc2)c1OC 96171687 OOXFUMYHMQHIER-UHFFFAOYSA-N 232.239 1.668 0 40 BDAB COc1ccc(C)cc1CNCCCCO 95094915 KWCQKHCUASDJRW-UHFFFAOYSA-N 223.316 1.866 0 40 BDAB Cc1cc(CN2CCOC[C@@H]2c2ccn[nH]2)no1 257328152 XEKHPVPCTCOOAW-GFCCVEGCSA-N 248.286 1.280 0 40 BDAB COc1cccc(C2=C(O)COC2=O)c1OC 256051318 IRCJRIINKJYICC-UHFFFAOYSA-N 236.223 1.530 0 40 BDAB COc1ccc([C@H]2COC(=O)[C@H]2C(=O)O)cc1 252481368 CKBVORIXADHGSD-NXEZZACHSA-N 236.223 1.036 0 40 BDAB Clc1nccc(NCCn2cccn2)n1 51849791 PVEXMVDRZUREEA-UHFFFAOYSA-N 223.667 1.439 0 40 BDAB CSc1nc(C(C)=O)cc2c1CCN(C)C2 169553832 FLBAZJLVKVNKAH-UHFFFAOYSA-N 236.340 1.994 0 40 BDAB Cc1ccc(N2CC(=O)NC2=O)cc1C 1459901 ORPHFPUXLQDFSG-UHFFFAOYSA-N 204.229 1.360 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CC[S@@](=N)(=O)C1 725242419 BCQMKZBTTPTZGQ-ZKANADHPSA-N 248.348 1.672 0 40 BDAB Cc1ccc(C(=O)NCc2cnccn2)cc1F 1440098388 BHMBZZPEMHUJNX-UHFFFAOYSA-N 245.257 1.854 0 40 BDAB CC(C)n1nnnc1-c1cccnc1O 685938636 XUIKAKDLVCALPJ-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB Cc1ccc(C(=O)N[C@@](C)(CO)CCF)s1 685939049 QXJZUMXGBPFJJH-LLVKDONJSA-N 245.319 1.897 0 40 BDAB COC(=O)c1c(O)c2sccc2[nH]c1=O 65215745 KMALNJWPHHYHSM-UHFFFAOYSA-N 225.225 1.082 0 40 BDAB in-vitro Cc1cccc2cnn([C@@H](C)CO)c(=O)c12 899353278 MFFAOXSCFDUXOA-VIFPVBQESA-N 218.256 1.258 0 40 BDAB C[C@H](N)c1ncccc1Br 83283671 SVDQMJUOIHNSKT-YFKPBYRVSA-N 201.067 1.864 0 40 BDAB COCCNC(=O)c1cc(C)c(C)s1 98076892 SSKODVGSXPVMCV-UHFFFAOYSA-N 213.302 1.741 0 40 BDAB Cc1nnc(N2CCC(n3cccn3)CC2)s1 301348574 JIJHXQMAQFXGPS-UHFFFAOYSA-N 249.343 1.885 0 40 BDAB COC[C@](C)(CCO)NC(=O)c1cccs1 195553125 AAEJBYJCPZUBCO-NSHDSACASA-N 243.328 1.265 0 40 BDAB CCC[C@H]1CCCN(C[C@H](O)COCC)C1 89949990 XDIKIVYATUGJNT-STQMWFEESA-N 229.364 1.896 0 40 BDAB CC(=O)NCCc1ccc(OC(F)F)cc1 40463325 FAWVKVNSRAEDLD-UHFFFAOYSA-N 229.226 1.967 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C(=O)O)[C@@H]21 101742262 YYPAAJPKVQFPKB-BWZBUEFSSA-N 227.260 1.326 0 40 BDAB COc1ccc(C(=N)N)cc1Br 1437891 WEXWXKAEPIJEHC-UHFFFAOYSA-N 229.077 1.742 0 40 BDAB in-vitro COC(=O)COc1ccc(C[C@H](C)N)cc1 34285060 TZHCMFAQYCKKRJ-VIFPVBQESA-N 223.272 1.128 0 40 BDAB Cn1c(CN)nnc1SCc1ccccc1 5000667 JDDUIALLKZEBHC-UHFFFAOYSA-N 234.328 1.566 0 40 BDAB Cc1nc(C(=O)Nc2ccccc2)c[nH]1 11535801 FKCAMAICXRIXGL-UHFFFAOYSA-N 201.229 1.970 0 40 BDAB CN1CCC[C@H]1c1cnc(-c2ncc[nH]2)cn1 205693965 MFHYLOVUSJCDLB-NSHDSACASA-N 229.287 1.633 0 40 BDAB C[C@@H]1C/C(=C\c2ccc(N)cc2)C(=O)O1 5423465 QQKQYJFHHSTKSW-RYGSOJJJSA-N 203.241 1.988 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1CC=CCC1 19438167 PJUQXOAKQPTOKA-MNOVXSKESA-N 237.299 1.808 0 40 BDAB C[C@@H]1N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]12 261508276 QYYZYCFTSSDRPU-YIZRAAEISA-N 212.293 1.214 0 40 BDAB Cc1ccc(F)cc1NC(=O)[C@H]1CCC(=O)N1 33002187 UPSZBUWNOFFMRF-SECBINFHSA-N 236.246 1.351 0 40 BDAB CCN(CC)C(=O)N1CCO[C@@H](C)C1 40635440 WRXZXFGUOZZMQV-VIFPVBQESA-N 200.282 1.169 0 40 BDAB Cn1cnc2cc(C(=O)N3CCOCC3)ccc21 74705415 SZPPKOLWEABSHJ-UHFFFAOYSA-N 245.282 1.046 0 40 BDAB CC(C)CCNC(=O)C(=O)Nc1cccnc1 9858628 JIMMERUYWPOPGX-UHFFFAOYSA-N 235.287 1.182 0 40 BDAB Oc1nnc(C2CC=CC2)n1CC1CC1 585650528 AHPRMDAIXUXRAV-UHFFFAOYSA-N 205.261 1.827 0 40 BDAB Cc1ccnc(O[C@@H]2Cc3ccccc3[C@H]2N)n1 585651403 LRMGFZCRYIHJCJ-CHWSQXEVSA-N 241.294 1.789 0 40 BDAB C=CC(=O)N1CC(=O)Nc2ccccc2C1 83748285 GJILCYKTWHOFAV-UHFFFAOYSA-N 216.240 1.153 0 40 BDAB OC1CC(Nc2ncnc3ccccc23)C1 84443809 PUICTIJVXNGOQY-UHFFFAOYSA-N 215.256 1.565 0 40 BDAB C[C@H]1Oc2c(c(=O)n(C)c3ccccc23)NC1=O 361298 LQOJLQVNJAVXIZ-SSDOTTSWSA-N 244.250 1.258 0 40 BDAB biogenic COCCCNC(=O)c1ccc(C)s1 40459481 VWABOGLGBJUZIR-UHFFFAOYSA-N 213.302 1.823 0 40 BDAB Cc1cc(C(=O)NC[C@H]2CCN(C3CC3)C2)on1 40522675 RMEQNIBEXZZXGC-SNVBAGLBSA-N 249.314 1.197 0 40 BDAB COc1cc(CNC(=O)NC(C)C)ccn1 32794783 YLVMSEAYRVQUEP-UHFFFAOYSA-N 223.276 1.298 0 40 BDAB COC(=O)c1ccc2c(c1)N[C@H](C)CO2 21925354 SXCSEBGBTXPJHU-SSDOTTSWSA-N 207.229 1.666 0 40 BDAB O[C@H](COC[C@H]1CC=CCC1)Cn1ccnc1 27332975 WLCNTRVFLVTYKG-STQMWFEESA-N 236.315 1.617 0 40 BDAB CCOc1cc(OC)ccc1CC(=O)OC 106679846 XBVWXXHADPFNFL-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB Fc1cccc(F)c1CO[C@H]1CCNC1 42782987 MYNOXVGYHVAUIP-QMMMGPOBSA-N 213.227 1.843 0 40 BDAB in-vitro CC(=O)N[C@@H](C(=O)Oc1ccccc1)C(C)C 24016736 UGKARVJUJPOZSE-GFCCVEGCSA-N 235.283 1.753 0 40 BDAB NC[C@H]1CSCCN1Cc1ccccc1 34217624 YWVCBDDTRSTVDU-LBPRGKRZSA-N 222.357 1.563 0 40 BDAB in-vitro CC(C)S(=O)(=O)Cc1cccc(N)c1 37687123 JDNBKKYIGTYXPF-UHFFFAOYSA-N 213.302 1.592 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1[C@@H]2CCC[C@@H]1CNC2 100492007 IZLGOGRHBJIRNU-NXEZZACHSA-N 226.320 1.748 0 40 BDAB O=C(NCc1ccccc1)c1c[nH]ccc1=O 22073310 SDLKZKMNYPLULW-UHFFFAOYSA-N 228.251 1.305 0 40 BDAB NCc1nc2ncc(Br)cc2[nH]1 26460070 QZHUZLIIWQQDAF-UHFFFAOYSA-N 227.065 1.179 0 40 BDAB in-vitro COCC(=O)N1CCSc2ccccc21 57394735 ZKKZVLDEMZJKCY-UHFFFAOYSA-N 223.297 1.772 0 40 BDAB CC1(C)[C@H]2CC[C@@]13CNS(=O)(=O)[C@@H]3C2 21297121 STJNBFBNHBGLRO-XKSSXDPKSA-N 215.318 1.114 0 40 BDAB c1cncc(-c2nnc3n2CCCC3)c1 27526518 WQEQTOXFDXJVII-UHFFFAOYSA-N 200.245 1.676 0 40 BDAB CCCNC(=O)Cc1cnn(-c2ccccc2)c1 44895618 RMWQLIOLUIZAAS-UHFFFAOYSA-N 243.310 1.941 0 40 BDAB CC(=O)Nc1ccc(N)c(N2CCOCC2)c1 20160367 WLSYBRWBAJDMQG-UHFFFAOYSA-N 235.287 1.064 0 40 BDAB O=C(Nc1ccccc1F)N1CCC(O)CC1 12983968 CXVGSSWQTIQVBR-UHFFFAOYSA-N 238.262 1.814 0 40 BDAB CN(C)C(=O)c1ccc2c(c1)NC(=O)CS2 12908041 HTXYPMCMRCGFDA-UHFFFAOYSA-N 236.296 1.433 0 40 BDAB CN(C)S(=O)(=O)Nc1cc(F)ccc1F 4106417 CARUXNLXMLMGRK-UHFFFAOYSA-N 236.243 1.183 0 40 BDAB Cc1cc(C(=O)N(C)C)c2c(C)nn(C)c2n1 27985124 OTMSSLBZRDTCEJ-UHFFFAOYSA-N 232.287 1.287 0 40 BDAB CC1(C)[N+]([O-])=[N+]([O-])[C@@]1(C)Br 13783879 CGJLFDXRWNCGDW-RXMQYKEDSA-N 209.043 1.363 0 40 BDAB CCn1c(=O)n(C[C@@H](C)O)c2ccccc21 65006239 ZJYDEOPUSXTOCA-SECBINFHSA-N 220.272 1.204 0 40 BDAB C[C@H](N)[C@@H]1CCCN(C(=O)CC(F)(F)F)C1 69725022 CCJYTKVPKZHXNW-JGVFFNPUSA-N 238.253 1.525 0 40 BDAB CC(C)NC(=O)CN(C)c1ccccc1 5284718 GWINHBVXFIHHII-UHFFFAOYSA-N 206.289 1.647 0 40 BDAB CN(C)C(=O)[C@@H]1CC(=O)OC12CCCCC2 4729107 LPEIZNODGHDCCW-VIFPVBQESA-N 225.288 1.341 0 40 BDAB Cc1ccc(N[C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C 16133942 AOQSVYINZVHXNI-XQQFMLRXSA-N 237.299 1.184 0 40 BDAB O=C(c1c[nH]nn1)N1CCC[C@H]1C1CCCCC1 71819912 LJJZOBHOAMJDPP-LBPRGKRZSA-N 248.330 1.990 0 40 BDAB Cc1cc(C)n(C2CN(C[C@@H]3CCCCO3)C2)n1 72268737 KEUGJTLFJFVVGR-AWEZNQCLSA-N 249.358 1.926 0 40 BDAB Nc1ccc(Br)c(F)c1C(=O)O 75926049 NUEJVMJQKLRHCO-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB in-vitro Nc1ccn2c(C(F)(F)F)nnc2c1 84303071 RVJNBQCKUFHJII-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB CCCOc1ccc(/C=C/C(=O)NCCO)cc1 62715188 SBLALIROXAPBRQ-VMPITWQZSA-N 249.310 1.597 0 40 BDAB Cn1cc(/C=C2/C(=O)Oc3ccccc32)cn1 73340620 CITABTMJKNCWRJ-IZZDOVSWSA-N 226.235 1.880 0 40 BDAB Nc1ccccc1C(=O)N1CCCC[C@@H]1CCO 20283702 QJMHDTUHGCVJLN-LLVKDONJSA-N 248.326 1.646 0 40 BDAB Cn1[nH]c2nc(-c3cccs3)ccc2c1=O 26421220 CBZAXNJRLGFLLE-UHFFFAOYSA-N 231.280 1.990 0 40 BDAB Cc1cc2n[nH]cc2cc1NC(=O)c1ncc[nH]1 1556189833 HLBCXSIJQOPQTD-UHFFFAOYSA-N 241.254 1.847 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC(N)C2 34409226 NZJKEPNCNBWESN-PBINXNQUSA-N 226.320 1.876 0 40 BDAB CC(C)C(=O)N1CCC[C@@H]1c1ccnc(N)n1 72187731 BONFYBTYXMSXLY-SNVBAGLBSA-N 234.303 1.378 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)[C@@H]2C1 32915150 UCFRPUSUNQPJRS-IWSPIJDZSA-N 213.277 1.234 0 40 BDAB CN1CCC[C@@H](C(=O)NCCc2ccccc2)C1 78578391 XWGAEGPDSXDLOY-CQSZACIVSA-N 246.354 1.687 0 40 BDAB O=C(O)c1cn[nH]c1Cc1ccccc1 71980895 YDOLQJCAAHSQCJ-UHFFFAOYSA-N 202.213 1.699 0 40 BDAB NC[C@]12C[C@H]1CCN2Cc1ccccc1 32628517 UOCGLNOTFZZOEA-CHWSQXEVSA-N 202.301 1.610 0 40 BDAB S=C(Nc1ccccn1)N1CCOCC1 36629324 FYZZIRGQHYMESS-UHFFFAOYSA-N 223.301 1.111 0 40 BDAB CCCCCCC(=O)N1CCN[C@@H](C)C1 71978916 LNXZWYZYXWLTGA-NSHDSACASA-N 212.337 1.777 0 40 BDAB NCc1ccc(Nc2cccc(N)c2)nc1 70453870 BAGMREUAAUJLJV-UHFFFAOYSA-N 214.272 1.866 0 40 BDAB O[C@@H]1COC[C@H]1Oc1ccc2c(c1)CCCC2 687954281 KPTNSYNGLAWOHT-ZIAGYGMSSA-N 234.295 1.704 0 40 BDAB O=C(O)CSc1nnnc2ccccc12 72207413 BOLNCCYTRCXJJC-UHFFFAOYSA-N 221.241 1.202 0 40 BDAB CCN1CCC[C@H]1c1c[nH]c(=O)c(C)c1 72217950 QSBCNQZOGXYWCX-NSHDSACASA-N 206.289 1.840 0 40 BDAB C[C@H](NC(=O)NC1CCCC1)[C@H]1CCCO1 31042559 YXGCGUHJFAOOOS-GXSJLCMTSA-N 226.320 1.796 0 40 BDAB Clc1nccnc1NC[C@H]1CCCO1 43537632 DTIDCTJSVYIJKG-SSDOTTSWSA-N 213.668 1.721 0 40 BDAB CC[C@H](NS(C)(=O)=O)c1ccncc1 89947976 XGSINWCKMZKFNS-VIFPVBQESA-N 214.290 1.082 0 40 BDAB CC[C@H](C)NC(=O)Nc1ccccc1CC(N)=O 40527119 YYJPBWGFEVOWAA-VIFPVBQESA-N 249.314 1.634 0 40 BDAB CCOc1ccc(-c2nc[nH]n2)cc1OC 85384544 XGJITUCWPYSVBM-UHFFFAOYSA-N 219.244 1.879 0 40 BDAB O[C@H]1CCN2CCc3ccccc3[C@H]2C1 328578610 QMCKKUCKZKOOOF-WCQYABFASA-N 203.285 1.741 0 40 BDAB CCc1nc(CN2CCC[C@H](O)C2)cs1 42623838 ZFLYXTXEBOZPRB-JTQLQIEISA-N 226.345 1.662 0 40 BDAB O=C(O)c1cccn(CC2CCC2)c1=O 83839553 JHFDDILRZKDHAN-UHFFFAOYSA-N 207.229 1.347 0 40 BDAB CCCc1c(O)cc([C@H](C)NN)cc1O 199536211 WTAMANAYQMEFLM-ZETCQYMHSA-N 210.277 1.575 0 40 BDAB COC(=O)C(=O)c1cccc(OC(F)(F)F)c1 95739499 PAFAHNCBRWZYOU-UHFFFAOYSA-N 248.156 1.941 0 40 BDAB NCCC(=O)Nc1nc2ccccc2s1 19437418 TWCZQKXKFCZZRI-UHFFFAOYSA-N 221.285 1.584 0 40 BDAB CCOC(=O)[C@H](C)[C@@H](C)NC(=O)C(C)(C)C 252494238 NPBXWCTWZDEXCI-RKDXNWHRSA-N 229.320 1.736 0 40 BDAB CNC(=O)[C@]1(C)CCCN(c2cc(C)ncn2)C1 257290755 QEEUWTWTAVYQKJ-CYBMUJFWSA-N 248.330 1.138 0 40 BDAB COc1nc(OC)c(C=O)cc1Cl 642814267 BLWPGTRSNBITAP-UHFFFAOYSA-N 201.609 1.565 0 40 BDAB Oc1ncccc1-c1nnnn1CC(F)(F)F 685938303 QDLXCRZDDZHNOQ-UHFFFAOYSA-N 245.164 1.003 0 40 BDAB CC(C)c1nnc(NC(=O)[C@@H]2CCOC2)s1 49341398 UDAZOHXKFXHNJI-SSDOTTSWSA-N 241.316 1.637 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@](C)(C(=O)O)C1 953095826 YBRNATIEYPVMDD-DGFRNANFSA-N 229.276 1.764 0 40 BDAB CCOC(=O)c1cc(-n2ccnc2)ccn1 71789866 FWYPHHYNYOBQAM-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB CNc1cc(C[C@H]2CCN(C)C2)ncn1 72381291 MLSZMIIHIOELJP-SECBINFHSA-N 206.293 1.013 0 40 BDAB Cc1[nH]n(-c2ccccc2)c(=O)c1CCO 100007886 JQICUSPEMWKTSQ-UHFFFAOYSA-N 218.256 1.009 0 40 BDAB in-vitro O=C(O)C12C3C4C1C1C2C3C41c1ccccc1 169460834 LJLPNVAQAJEIJB-UHFFFAOYSA-N 224.259 1.761 0 40 BDAB C[C@@H]1N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]12 261508760 WQOAVSYOMGNWAT-GUBZILKMSA-N 226.320 1.604 0 40 BDAB Cc1cnc(NC(=O)Cn2ccccc2=O)s1 12737160 GMKRIXNUIGTYCY-UHFFFAOYSA-N 249.295 1.252 0 40 BDAB CC(=O)Nc1nc2c3ccccc3nc(C)n2n1 5274803 GUAWIFKPOBTVTR-UHFFFAOYSA-N 241.254 1.544 0 40 BDAB NC(=O)CSc1nccc2ccccc12 5590309 JPLAOCPDLKJAGH-UHFFFAOYSA-N 218.281 1.812 0 40 BDAB CC[C@H]1CCCCN1S(=O)(=O)CC 13947244 VKXBDEVDTFNFBP-VIFPVBQESA-N 205.323 1.601 0 40 BDAB Cc1cc(-c2nn3cnnc3s2)ccc1N 15423900 UITQMBPUCCILTM-UHFFFAOYSA-N 231.284 1.743 0 40 BDAB CN1CCCC[C@H]1c1cc(CCO)on1 205700821 UUFVWHXHXXYOIA-NSHDSACASA-N 210.277 1.366 0 40 BDAB Cc1ccc(-n2nc(C(=O)O)cc2O)cc1C 106638478 WAPYEILFRIBEQM-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB Cc1nc(-c2cnccn2)sc1CO 2582873 VBOIJMBXGUSRNO-UHFFFAOYSA-N 207.258 1.401 0 40 BDAB O=S(=O)(c1ccc(CO)cc1)C(F)(F)F 22067308 WRMBATBCNBSFFR-UHFFFAOYSA-N 240.202 1.472 0 40 BDAB in-vitro CCOCC(=O)Nc1ccc2c(c1)CC(=O)N2 10826287 UCOVAAANRYPQAC-UHFFFAOYSA-N 234.255 1.156 0 40 BDAB N=c1nc(C2CC2)[nH]n1-c1ccccc1 953080739 LYFABJJJEZNOPQ-UHFFFAOYSA-N 200.245 1.557 0 40 BDAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NC1CCC1 264564592 VOHHUBJLRVOGQW-TVQRCGJNSA-N 247.294 1.884 0 40 BDAB COc1cccc(NC(=O)c2cccnn2)c1 4722179 MCKUIRNAGZEMMF-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB Fc1ccc(N[C@H]2COC[C@@H]2F)nc1 585297881 LNGVMBFRFORQTK-YUMQZZPRSA-N 200.188 1.370 0 40 BDAB CCOC(=O)C[C@H]1COc2ccccc2N1 21924683 LMUDHTHBENVWHS-VIFPVBQESA-N 221.256 1.813 0 40 BDAB O=C(CNCC1CC1)Nc1ccccc1 20037554 OULJHWPLEXMJMC-UHFFFAOYSA-N 204.273 1.625 0 40 BDAB Cc1n[nH]c(C)c1[C@H](NC(N)=O)c1ccco1 40165573 RBFOAOXUEBJMDS-SNVBAGLBSA-N 234.259 1.377 0 40 BDAB CCCn1nnnc1CN1C[C@@H](C)C[C@@H](C)C1 40465730 PRSNWUHRTZFPSF-PHIMTYICSA-N 237.351 1.561 0 40 BDAB CC(C)(C)N1C[C@H](C(=O)N2CCCC2)CC1=O 20467921 GPZQERPTKVFQAE-SNVBAGLBSA-N 238.331 1.256 0 40 BDAB COC[C@@H]1CO[C@@H](Cc2ccccc2)O1 1602686 MDYBQSOHZZPJFF-VXGBXAGGSA-N 208.257 1.617 0 40 BDAB C[C@H]1S[C@@H](c2ccccc2)C(=O)NC1=O 1751590 HIUAEJHJXCQLRC-APPZFPTMSA-N 221.281 1.506 0 40 BDAB C[C@@H]1C(=O)c2ccccc2C[C@H]1C(=O)O 4416604 STLLISJYFRHOLQ-OIBJUYFYSA-N 204.225 1.762 0 40 BDAB CNC1=Nc2ccccc2C(=O)N2CSC[C@@H]12 6378902 DNKYEJKYWUELHY-JTQLQIEISA-N 247.323 1.465 0 40 BDAB COc1ccc(N2C(=S)SC[C@@H]2O)cc1 8487533 PNHNIQQYMCNYDZ-VIFPVBQESA-N 241.337 1.852 0 40 BDAB COC(=O)[C@H](O)c1cccc(Br)c1 50974462 CYNXNJIDHSYRQP-MRVPVSSYSA-N 245.072 1.656 0 40 BDAB COc1ccccc1CC(=O)N1CCC1 32721254 GMVPZNISSPMFDK-UHFFFAOYSA-N 205.257 1.470 0 40 BDAB O=C(Nc1cccc(O)c1)c1cnccn1 411664 XFYUZNLMPOYFNA-UHFFFAOYSA-N 215.212 1.435 0 40 BDAB CC(C)c1noc(N[C@H]2C[C@@H]3CC[C@@H]2O3)n1 102682318 KVDAYCBYXXWUME-CIUDSAMLSA-N 223.276 1.925 0 40 BDAB COCCNc1nnc(-c2ccncc2)s1 105960191 MEXKTNUISAPFBH-UHFFFAOYSA-N 236.300 1.658 0 40 BDAB CC(=O)N/C(C)=C\C(=O)OCc1ccccc1 100471665 NYVAYJMGDWOMQI-NTMALXAHSA-N 233.267 1.770 0 40 BDAB Fc1ccc(COC[C@@H]2CCNC2)cc1 42771956 NHYKONAQLKVWGK-LLVKDONJSA-N 209.264 1.952 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)c1cc(N)ccc1OC 20155997 PABRGCSLLSCSHJ-MRVPVSSYSA-N 222.288 1.806 0 40 BDAB COC(=O)C12C[C@@H]3C[C@H](CC(C(=O)O)(C3)C1)C2 103016185 QGHDOZIQCQPUHX-ACXUVZMJSA-N 238.283 1.831 0 40 BDAB CCCNC(=O)COC(=O)/C=C/c1ccco1 3305679 HNOFFDRKPHPJSQ-AATRIKPKSA-N 237.255 1.362 0 40 BDAB c1ccc(Oc2ccc3nnnn3n2)cc1 12880887 BKRDXYBWTQFMCW-UHFFFAOYSA-N 213.200 1.312 0 40 BDAB O=C(NCc1ccccc1-n1ccnc1)C1CC1 48926954 AFZNACGTRZJLKQ-UHFFFAOYSA-N 241.294 1.899 0 40 BDAB Cc1nn(CC2CC2)c(=O)n1-c1ccc(F)cc1 4072968 CUTUPCDQCNDDKT-UHFFFAOYSA-N 247.273 1.892 0 40 BDAB N=C1NC(=O)[C@H](CC(=O)c2ccccc2)S1 4141841 MXAHRPXSWUWGBC-VIFPVBQESA-N 234.280 1.426 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](CN)C1 91692680 RHXUKFGULJLRIL-IUCAKERBSA-N 232.299 1.540 0 40 BDAB Cc1c(Cl)cccc1NS(=O)(=O)N(C)C 4524495 AQRQPJCMYDZGBK-UHFFFAOYSA-N 248.735 1.867 0 40 BDAB C[C@@H](NC(C)(C)CO)C(=O)c1ccc(F)cc1 22059468 LXAJJRTTWLABBD-SECBINFHSA-N 239.290 1.757 0 40 BDAB in-vitro C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CN 68593339 PFHYJLHCIFWOCF-BDAKNGLRSA-N 244.335 1.706 0 40 BDAB in-vitro NC[C@H](Cc1ccccc1)C1CCNCC1 68591189 GOSJQQCNDGBFAB-AWEZNQCLSA-N 218.344 1.804 0 40 BDAB Cc1ccsc1[C@H](C)NC[C@@]1(O)CCOC1 90849893 GYRJLSVWJCHMOY-JQWIXIFHSA-N 241.356 1.859 0 40 BDAB Cc1cccc(C(=O)NCCCCC(N)=O)c1 92980095 CHSIKUDFVWGCKX-UHFFFAOYSA-N 234.299 1.380 0 40 BDAB COc1ccc(C(=O)OCc2n[nH]c(C)n2)cc1 83996380 XVGLPQLUDBWQOI-UHFFFAOYSA-N 247.254 1.479 0 40 BDAB CCOc1ccc([C@H](CN)N(C)C)cc1 19795685 AMGSLUFNOJSTBN-LBPRGKRZSA-N 208.305 1.647 0 40 BDAB O=C(NC1CCNCC1)Oc1ccccc1 19816303 DZWPYPPCMRTSFJ-UHFFFAOYSA-N 220.272 1.527 0 40 BDAB in-vitro C[C@@H](CN(C(=O)c1ccco1)C1CC1)C(=O)O 71730725 ZOHPUDPFTRRSHB-QMMMGPOBSA-N 237.255 1.605 0 40 BDAB C[C@H]1CCC[C@H](C(=O)NCCc2nc[nH]n2)C1 96449784 SUUZPLPMRGWECR-UWVGGRQHSA-N 236.319 1.290 0 40 BDAB c1cnn(CCN2CCC[C@@H]2Cn2cccn2)c1 71875725 LOBKHVCKSNJPHG-CYBMUJFWSA-N 245.330 1.244 0 40 BDAB O=C(c1ccnc(Cl)c1)N1CCSC1 71847163 AQOGIHYQSGPJIM-UHFFFAOYSA-N 228.704 1.882 0 40 BDAB CC[C@@](NC(=O)c1ccoc1)(C(N)=O)C(C)C 97081647 SGSCQXQFGIWLHU-LBPRGKRZSA-N 238.287 1.300 0 40 BDAB CCn1c(C)nnc1Cn1ccc(C)cc1=O 97047939 YMMUZLQPVFHCIE-UHFFFAOYSA-N 232.287 1.125 0 40 BDAB OC(=C\C1=NCCN1)/C=C/c1ccco1 62716119 HJHPPAUQQPDJNG-QLEWIDJOSA-N 204.229 1.736 0 40 BDAB CC[C@H](NC(=O)[C@H](C)NC(C)=O)C(C)C 84718799 DSNMZIKEXFWCBU-WPRPVWTQSA-N 214.309 1.062 0 40 BDAB CCc1nnnn1Cc1ccc(F)cc1F 84840818 VKNOBJHRQUCVFO-UHFFFAOYSA-N 224.214 1.562 0 40 BDAB COC[C@H](C)Nc1cccc(-c2nc[nH]n2)c1 95991622 XOAONERAAVRDQK-VIFPVBQESA-N 232.287 1.919 0 40 BDAB C[C@H](NC(=O)Cc1ccc(F)cc1F)C(=O)O 59984117 IQPKRTJFEUPKGN-LURJTMIESA-N 243.209 1.097 0 40 BDAB COC(=O)c1ccccc1N1CCNC[C@H]1C 39952484 OFEVVVMZMLNELW-SNVBAGLBSA-N 234.299 1.271 0 40 BDAB CC(C)c1nnc(Cn2ccnc2)s1 528406611 XMXOAGPPXAOIHI-UHFFFAOYSA-N 208.290 1.906 0 40 BDAB CC(C)N(C)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 79419466 SJWCBRSIHPELSO-SDDRHHMPSA-N 241.379 1.101 0 40 BDAB Cn1nc(C(=O)Nc2ccccc2F)cc1O 1540392771 IFBDUIGBMDHAAY-UHFFFAOYSA-N 235.218 1.517 0 40 BDAB Cc1nc(COc2cccc(N)c2)no1 38055312 ADQVWVQWKZNNFN-UHFFFAOYSA-N 205.217 1.539 0 40 BDAB CCN1CCN(c2cc(C)c([C@@H](C)O)cn2)CC1 72223627 XAPWGBYURUTGIL-GFCCVEGCSA-N 249.358 1.585 0 40 BDAB O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H]1O 39269820 ZXTFPDUHMAZCKF-GHMZBOCLSA-N 231.251 1.196 0 40 BDAB in-vitro C[C@H]1CS(=O)(=O)c2ccccc2[C@H]1N 35755634 NKQDYSFBXSCBFA-XVKPBYJWSA-N 211.286 1.110 0 40 BDAB Cc1ccc(CN[C@@H]2CCC[C@H]2N)cc1 218871659 SLQCEYKQQSWTIW-CHWSQXEVSA-N 204.317 1.964 0 40 BDAB CN(c1ccccc1)c1cc(C(=O)O)ncn1 71533936 IYQKOZAFGVWLKC-UHFFFAOYSA-N 229.239 1.943 0 40 BDAB COc1cc(C(=O)N2CCC(O)CC2)ccc1C 32819096 KZYCGDJEJFXBOE-UHFFFAOYSA-N 249.310 1.601 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]1)c1ccccn1 32744569 WQKCDUSCNXIIMJ-SECBINFHSA-N 215.256 1.901 0 40 BDAB CCC(=O)NCc1nc(-c2cccs2)no1 36133190 BJGGQCJUAJEWOL-UHFFFAOYSA-N 237.284 1.824 0 40 BDAB CC1(C)OCC2(CO1)CN(C(=O)C1CCC1)C2 70971872 QDJINPSTGAOJSM-UHFFFAOYSA-N 239.315 1.398 0 40 BDAB COc1ncccc1C(=O)c1ccccn1 43210660 FSIZLYHTSHDMAL-UHFFFAOYSA-N 214.224 1.716 0 40 BDAB CCOC(=O)c1sc(N)c(C(=O)O)c1C 40400807 IRNBXYABOOFFMA-UHFFFAOYSA-N 229.257 1.514 0 40 BDAB O=C(O)Cc1cc(=O)nc(-c2ccccc2)[nH]1 40351564 ANCRXYBBGOQMPO-UHFFFAOYSA-N 230.223 1.064 0 40 BDAB O=C(Nc1ccon1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 225743839 JMLJCGDCEVJQQD-WPYKOPORSA-N 248.238 1.136 0 40 BDAB CCCCOCCCN[C@H](C)CC(=O)OC 47219159 NHAAAABHNHNJLJ-LLVKDONJSA-N 231.336 1.734 0 40 BDAB CCc1ccc(OCCNS(C)(=O)=O)cc1 223973575 KBWZQPDGSRRZDF-UHFFFAOYSA-N 243.328 1.177 0 40 BDAB CC(=O)N(C[C@H]1CCCO1)C1CCCC1 89930355 ITKXGSLMUZGMBQ-GFCCVEGCSA-N 211.305 1.957 0 40 BDAB CN(C)S(=O)(=O)N[C@@H]1CCc2ccccc21 32804291 CCAWAQVQXIBBKP-LLVKDONJSA-N 240.328 1.070 0 40 BDAB COC(=O)[C@]1(C)CCN([C@@H]2CCCC[C@@H]2O)C1 89909642 PSTYTNIKHJPIFB-NTZNESFSSA-N 241.331 1.175 0 40 BDAB CO[C@H](C)CNC(=O)N[C@@H](C)C1CCC1 225512534 POFWCIXQGAWOTM-BDAKNGLRSA-N 214.309 1.509 0 40 BDAB CCOC(=O)c1c[nH]c2cc(N)ccc2c1=O 85210625 ONVZRNAYLFUIPQ-UHFFFAOYSA-N 232.239 1.287 0 40 BDAB O=C(c1ccc(Cl)o1)N1C[C@@H]2CNC[C@@H]2C1 81213894 GTUIQNHJSXQMKW-OCAPTIKFSA-N 240.690 1.224 0 40 BDAB in-man C[C@@H]1CN(C(=O)[C@H]2CCCS2)CCS1 95962381 GPQIRUKKWCXOPN-RKDXNWHRSA-N 231.386 1.846 0 40 BDAB C[C@H](N)c1nc2ncc(C(F)(F)F)cc2[nH]1 96510450 YISAOXAMHVGUAR-BYPYZUCNSA-N 230.193 1.996 0 40 BDAB Cc1nc(Cl)cc(C(=O)NC2CC2)n1 96182632 CAECZGMNGYHFFC-UHFFFAOYSA-N 211.652 1.331 0 40 BDAB O=c1[nH]c2c(Cl)ncnc2n1C1CCC1 96511292 NXAPQNUREWRCRR-UHFFFAOYSA-N 224.651 1.498 0 40 BDAB COc1ccccc1NC(=O)N1CC[C@@H](O)C1 61706596 ARCKGGYFNGOGSV-SECBINFHSA-N 236.271 1.294 0 40 BDAB CCn1nc(N)cc1CN1CCCCC1 257891265 IYQQGBCQAZGUPD-UHFFFAOYSA-N 208.309 1.471 0 40 BDAB C[C@H]1COc2ccc(C(=O)O)cc2N1C 45795912 ALXUVNKYRSRFEY-ZETCQYMHSA-N 207.229 1.602 0 40 BDAB CCCc1cc(C(=O)NCC2CC2)[nH]n1 44230940 SEQDGCFCDTUOML-UHFFFAOYSA-N 207.277 1.502 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 14266403 AEBRSTREHWRVOW-HTRCEHHLSA-N 231.255 1.451 0 40 BDAB Cc1cccc(C(=O)N[C@@H](C)CCC(=O)O)c1 70311049 XWFQFCFIJPDCIZ-JTQLQIEISA-N 235.283 1.978 0 40 BDAB CCc1cc(=O)[nH]cc1Br 82381905 NZALFHLBGAUFNI-UHFFFAOYSA-N 202.051 1.700 0 40 BDAB in-vitro C[C@H](CO)NC[C@H](C)c1ccc(F)cc1 97231139 HKGDJZSORJNGMS-VHSXEESVSA-N 211.280 1.900 0 40 BDAB C[C@@H]1[C@@H](O)CCCN1C(=O)OC(C)(C)C 38302187 ADVNLLSPFSWKPK-BDAKNGLRSA-N 215.293 1.767 0 40 BDAB in-vitro Cc1cc(C(=O)NC[C@@H]2CCCO2)ncc1F 1888847533 RVOQPPJMRIEOPJ-VIFPVBQESA-N 238.262 1.438 0 40 BDAB COC1CN(c2cc(C3CC3)ncn2)C1 618254253 VAKXSBULXIPDKS-UHFFFAOYSA-N 205.261 1.189 0 40 BDAB CC1(C)C(OC=O)C(C)(C)C1OC=O 5064291 SAOBNLGKUDBJBW-UHFFFAOYSA-N 200.234 1.136 0 40 BDAB CCOP(=O)(CC(=O)CCO)OCC 5462723 DYZNGSIJRQYIOF-UHFFFAOYSA-N 224.193 1.204 0 40 BDAB COC(=O)C12C[C@H]3C[C@H](CC(C(=O)O)(C3)C1)C2 11535725 QGHDOZIQCQPUHX-RFZWMSCOSA-N 238.283 1.831 0 40 BDAB NC(=O)c1csc(Nc2csc(N)n2)n1 13208969 SPEIQPWMJLWGKF-UHFFFAOYSA-N 241.301 1.024 0 40 BDAB COCCN1CC[C@@H](O)[C@@H]2CCCC[C@@H]21 15319274 AHGSGJBYLULRAA-GRYCIOLGSA-N 213.321 1.258 0 40 BDAB Cc1nn(C)c(C)c1SC(=S)N(C)C 16856978 WSVJICMPNQWXMH-UHFFFAOYSA-N 229.374 1.976 0 40 BDAB C/C=C1/c2ccccc2C(=O)[C@@H]1C(N)=O 1701049 QIJLBUAIKJEDLU-RQVRIRCRSA-N 201.225 1.388 0 40 BDAB O=C(O)CCC(=O)C(Cl)(Cl)Cl 1697439 CQKIKRVNPZYPRV-UHFFFAOYSA-N 219.451 1.791 0 40 BDAB Cc1cccc(O[C@@H]2CCN(C(=O)C3CC3)C2)n1 238837499 HBJLSFGWJQSJDO-GFCCVEGCSA-N 246.310 1.780 0 40 BDAB CC(C)(O)[C@H](O)Cc1ccc2c(c1O)COC2 31160153 KHUWXIUITJIHAU-LLVKDONJSA-N 238.283 1.097 0 40 BDAB biogenic,in-vitro CCNC(=O)[C@H](C)NC(=O)NCc1ccccc1 32814609 JKXGPMLTYPHPFD-JTQLQIEISA-N 249.314 1.010 0 40 BDAB CC1(C)C[C@](O)(c2cc(C(=O)O)no2)CCO1 15081360 BMLQQWUTUVXMDM-NSHDSACASA-N 241.243 1.149 0 40 BDAB CSCC[C@@H](O)CNC(=O)c1ccoc1 1775967222 KEVTTYAHYOTEBW-SECBINFHSA-N 229.301 1.123 0 40 BDAB Cc1cc(C)cc(NC(=O)/C=C\C(=O)O)c1 31777357 RMPBFVIFASQTTQ-ARJAWSKDSA-N 219.240 1.883 0 40 BDAB CC(C)[C@H](Cn1cncn1)NC(=O)c1ccoc1 575617711 VZLJYAGOUVTPBZ-NSHDSACASA-N 248.286 1.326 0 40 BDAB CCONC(=O)c1ccccc1OC(F)F 40049097 WZLVJCTYGYTGEC-UHFFFAOYSA-N 231.198 1.969 0 40 BDAB Cc1ccc2oc(=O)c(C(=O)O)cc2c1 2023765 FJICLQQBBFWGMZ-UHFFFAOYSA-N 204.181 1.800 0 40 BDAB in-vivo Cc1nnc(C)n1NC(=S)Nc1ccccc1 3159049 UKLYBHSFZZEHBH-UHFFFAOYSA-N 247.327 1.835 0 40 BDAB CN(C)S(=O)(=O)c1ccc(N)c(Cl)c1 3630901 DQGWARKSLZMCJF-UHFFFAOYSA-N 234.708 1.173 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H]([C@@H]2CC=CC[C@H]2C)O1 4536952 IMPLYRJPTWVNGT-GWNIPJSYSA-N 240.299 1.893 0 40 BDAB CCN1CCN(C[C@@H]2CCCCO2)CC1 58873755 SOPMUSQPJYCLHP-LBPRGKRZSA-N 212.337 1.193 0 40 BDAB Cc1nccn1C(=O)c1ccccc1C(=O)O 368466 NZNSEDVIXKALDG-UHFFFAOYSA-N 230.223 1.578 0 40 BDAB CC(C)[C@H](C(=O)O)N1C[C@H](C)O[C@H](C)C1 11864490 IVUIOODROCAWAT-KXUCPTDWSA-N 215.293 1.205 0 40 BDAB in-vitro O=C(O)[C@@H]1CCCN1c1nc2cccnc2s1 21163790 KCGBPABTJYPDJN-QMMMGPOBSA-N 249.295 1.745 0 40 BDAB Cc1nc([C@@](C)(NC(=O)C2CC2)C2CC2)no1 516673888 TXKMLCZTWOVLGS-LBPRGKRZSA-N 235.287 1.529 0 40 BDAB CCN1C(=O)N/C(=C/c2ccccc2)C1=O 9323439 HMWZOBPVMZUEJY-CSKARUKUSA-N 216.240 1.599 0 40 BDAB CC[C@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)C 32904100 XQKBBUIPNNDZEZ-UWVGGRQHSA-N 226.320 1.112 0 40 BDAB CCCOc1nsnc1N1CCOCC1 12136876 GXXJRMIYRKJZTQ-UHFFFAOYSA-N 229.305 1.164 0 40 BDAB CC[C@@]1(Br)C(=O)NN=C1C 59366653 RNTRKOYVENUYDM-LURJTMIESA-N 205.055 1.036 0 40 BDAB C[C@@H]1C[C@H]1c1ccc(CN(CC(N)=O)C2CC2)o1 42145779 CCZGWLFBWUANAT-BXKDBHETSA-N 248.326 1.853 0 40 BDAB Cc1nc(O)cc(C2(C)CCNCC2)n1 72344476 QEEZLKUZMRQDRL-UHFFFAOYSA-N 207.277 1.132 0 40 BDAB Cn1cc(NC(=O)Cc2ccccc2F)cn1 25311447 WXSROUDKWQLGLM-UHFFFAOYSA-N 233.246 1.740 0 40 BDAB O=C(O)CC(CC(=O)O)c1cccs1 34936199 KWXLGJVYLAGBAP-UHFFFAOYSA-N 214.242 1.781 0 40 BDAB CC(=O)NC[C@H](CC(=O)O)c1ccccc1 62702184 OWWQGSFHAXVYEO-NSHDSACASA-N 221.256 1.381 0 40 BDAB COC(=O)[C@H](NC(=O)c1ccc(C)o1)C(C)C 35160931 KIUJUVKHNOLCFI-SNVBAGLBSA-N 239.271 1.515 0 40 BDAB C[C@@H](O)CNC(=O)c1ccc(C(F)(F)F)nc1 35222506 ZELZNXBZPYZIDZ-ZCFIWIBFSA-N 248.204 1.211 0 40 BDAB CCCNC(=O)CN1C[C@@H](C)C[C@@H](C)C1 58018050 IUNUTYZIPHKMRS-PHIMTYICSA-N 212.337 1.491 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CN)C1CC1 48116549 YXKXVKFAISFJPS-QMMMGPOBSA-N 200.282 1.248 0 40 BDAB in-vitro COc1ccc(OCC(=O)NCC(C)C)cc1 8215122 UBBAQWQQRKKHOY-UHFFFAOYSA-N 237.299 1.846 0 40 BDAB C[C@H](Sc1nnc(NC2CC2)s1)C(N)=O 8249458 FDXLWBDEQUJIIC-BYPYZUCNSA-N 244.345 1.078 0 40 BDAB Nc1cccc(F)c1OC[C@@H]1CCCO1 67800911 KFBLVHICOCVVQU-QMMMGPOBSA-N 211.236 1.966 0 40 BDAB CCOCCn1c(CCCO)nc2ccccc21 2336346 NQNUXSRXNSNPTG-UHFFFAOYSA-N 248.326 1.998 0 40 BDAB CN1C(=O)CC[C@H]1c1cncc(C(=O)O)c1 65739473 BRPNTJZYIZZLBE-VIFPVBQESA-N 220.228 1.073 0 40 BDAB in-vitro CC(C)NC(=O)c1c(O)c2ccccc2[nH]c1=O 13129929 NDBCQYVVMLIKRI-UHFFFAOYSA-N 246.266 1.372 0 40 BDAB aggregator C[C@@H]1C[C@H]1C(=O)N[C@@H](CC(=O)O)c1ccccc1 13224132 ZQGGISHTBSBBQS-JLLWLGSASA-N 247.294 1.975 0 40 BDAB COC(=O)c1cc(N)c2ccccc2n1 39085132 HNJGAQDFADGELN-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB in-vitro NCCNC(=O)c1cccc(Br)c1 13834260 WRQPJKCUPLIGAV-UHFFFAOYSA-N 243.104 1.138 0 40 BDAB CN1CC[C@H](CNC(=O)Nc2ccncc2)C1 69618352 VCZXDSAOERJVCR-SNVBAGLBSA-N 234.303 1.155 0 40 BDAB C[C@H](CCC(=O)O)NC(=O)c1ccccc1F 70309752 OUPCXLNKCTZSKU-MRVPVSSYSA-N 239.246 1.809 0 40 BDAB Cc1nc2nc3c(c(O)n2n1)CCCC3 8829155 ZZHWRGYFZMLSGQ-UHFFFAOYSA-N 204.233 1.017 0 40 BDAB CC[C@@H](C)N(C)CCNC(=O)[C@@H]1CCCO1 66138378 WXMKMTAOMOUXOG-MNOVXSKESA-N 228.336 1.012 0 40 BDAB Cn1ccc(NC(=O)c2n[nH]c3ccccc23)n1 14899682 GTPFXWTWOIEOJQ-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB NNc1nnc2c(n1)[nH]c1ccc(Cl)cc12 14987800 DEOJXQFFALYZBR-UHFFFAOYSA-N 234.650 1.445 0 40 BDAB CC(=O)N[C@H](C(=O)Nc1ccccc1)C(C)C 8772281 LFTAMCPOAUNJRA-LBPRGKRZSA-N 234.299 1.786 0 40 BDAB Cc1cccc(NC(=O)NCCc2ncn[nH]2)c1 80589308 KTDUHGMXMIPMNR-UHFFFAOYSA-N 245.286 1.477 0 40 BDAB Cc1ccc(N[C@@H]2CC(=O)N(C3CC3)C2=O)cc1 8747081 YWFFUBVYZPEFFV-GFCCVEGCSA-N 244.294 1.697 0 40 BDAB O=C(c1ccccc1Cl)N1CCCNCC1 19679978 DFHPBCHUERHVNX-UHFFFAOYSA-N 238.718 1.776 0 40 BDAB O=C(O)[C@H]1CSC(c2ccccc2)=N1 19735672 HOZQYTNELGLJMC-MRVPVSSYSA-N 207.254 1.633 0 40 BDAB Cn1cc(-c2nnc(N)s2)c(C(F)(F)F)n1 408717805 VBCYQPVCAMHBIV-UHFFFAOYSA-N 249.221 1.540 0 40 BDAB Cc1cnn(C2CN(Cc3nc(C)c(C)o3)C2)c1 72253886 RJGMKVYWNXJOSN-UHFFFAOYSA-N 246.314 1.853 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1ccncc1 97139313 OJNJCPCPRKPACE-AWEZNQCLSA-N 233.359 1.854 0 40 BDAB CO[C@H]1CCC[C@H](Oc2ccnc(N)n2)C1 87848771 UCUBNYFFAAJULV-IUCAKERBSA-N 223.276 1.395 0 40 BDAB in-vitro C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCOC1 95427603 CJFDNTXCBCOABD-CMPLNLGQSA-N 249.310 1.476 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]1)C(C)(C)CN(C)C 85290017 XBIALINELMAHBV-SNVBAGLBSA-N 237.347 1.721 0 40 BDAB Cc1ccc([C@](C)(O)CNC(=O)c2ccc[nH]2)o1 78964064 IAJHUBPUPCSCQR-CYBMUJFWSA-N 248.282 1.554 0 40 BDAB CNC(=O)c1sc([C@H](C)OC)nc1C 79018093 LEHYLNCKXCVSDT-LURJTMIESA-N 214.290 1.519 0 40 BDAB C=COCCON1C(=O)c2ccccc2C1=O 36108776 VNKMDVSRTVGDKK-UHFFFAOYSA-N 233.223 1.374 0 40 BDAB CCOc1cccc(CNCCN(C)C)c1 22075988 ZEGXVMLULQFTMK-UHFFFAOYSA-N 222.332 1.737 0 40 BDAB COc1cccc([C@H](N)c2ncccn2)c1 37467206 WIHBQXORYKGIRT-NSHDSACASA-N 215.256 1.533 0 40 BDAB O=C(c1ccc2cnncc2c1)N1CCOCC1 408981061 YPZZBZBFOZFVEI-UHFFFAOYSA-N 243.266 1.102 0 40 BDAB c1cc(-c2ccncc2)nc(N2CCNCC2)c1 19607628 MWLJTCVRQLLWPV-UHFFFAOYSA-N 240.310 1.553 0 40 BDAB Cc1nc(N(C)C)ccc1[C@@H]1CCCN1C=O 72218727 ZPJKDQXTMSQVME-LBPRGKRZSA-N 233.315 1.749 0 40 BDAB CC(=O)Nc1nonc1NC(=O)C1CCCC1 72398392 PULRYNJGBGKFRZ-UHFFFAOYSA-N 238.247 1.157 0 40 BDAB Cc1occc1[S@](=O)CCn1cccn1 189631184 LWMHOPNOMYYANG-OAHLLOKOSA-N 224.285 1.592 0 40 BDAB CCOC(=O)C(=O)Nc1cccc2[nH]ccc12 36047678 UBYAXLFSJBOBMM-UHFFFAOYSA-N 232.239 1.670 0 40 BDAB COC(=O)c1ccc2oc(=S)n(CO)c2c1 71255391 GEMYVYFJDUXAGK-UHFFFAOYSA-N 239.252 1.700 0 40 BDAB O=C(O)C1=CCCN(C(=O)c2ccc(F)cc2)C1 72226969 CSRSXBDMDLXTRW-UHFFFAOYSA-N 249.241 1.683 0 40 BDAB COc1ccc2ccccc2c1CNN 37290124 MTYBDMNFONVFFR-UHFFFAOYSA-N 202.257 1.812 0 40 BDAB O=C(O)C1[C@H]2C=C[C@H]3C2C2[C@@H]1C=C[C@H]2C3C(=O)O 45071097 IWODBGOLHQAYHC-ILVOXQTCSA-N 246.262 1.252 0 40 BDAB CCS(=O)(=O)CC(=O)c1cccc(C)c1 81907215 KTCXPAVHCBPXQK-UHFFFAOYSA-N 226.297 1.612 0 40 BDAB COC(=O)c1ccc(CO[C@H]2CCCNC2)cc1 42782951 KLLRNEGJRXEXSY-ZDUSSCGKSA-N 249.310 1.742 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)Cc1ccccc1 40634593 CHKFLQSYNHSZKP-RYUDHWBXSA-N 233.311 1.865 0 40 BDAB CCNc1ccc(N)cc1C(=O)NC(C)C 225451637 ANSMPLCIQOALPW-UHFFFAOYSA-N 221.304 1.839 0 40 BDAB COc1cccc(CN2CCNCCC2=O)c1 42784338 GPPMZMQNUTVXQW-UHFFFAOYSA-N 234.299 1.017 0 40 BDAB CCc1nc(CSc2cnccn2)n[nH]1 195568331 GAAQKOVEKGKVMX-UHFFFAOYSA-N 221.289 1.449 0 40 BDAB Nc1ccc(-c2ccc(CO)cc2)cn1 95495487 DVRXTKLRHYNYBN-UHFFFAOYSA-N 200.241 1.823 0 40 BDAB CC1CC(NC(=O)N(C)CC(C)(C)O)C1 95411400 IHGJLDXIOAPGPK-UHFFFAOYSA-N 214.309 1.197 0 40 BDAB c1cc(CN2CCC[C@H]2c2nnn[nH]2)cs1 95185517 QMWQZGVXDYYUJA-VIFPVBQESA-N 235.316 1.598 0 40 BDAB Fc1ccc(CN2C[C@H]3COC[C@@H]3C2)cc1 96054905 LDJGRYCIZOHOAG-RYUDHWBXSA-N 221.275 1.904 0 40 BDAB COc1ccc([C@H]2CNc3nc[nH]c(=O)c32)cc1 96517549 BPVDHSBDIDMEQQ-SNVBAGLBSA-N 243.266 1.336 0 40 BDAB CCO[C@@H]1C[C@H](NC(=O)[C@H]2CCCO2)C1(C)C 252477397 NASQWOMWWDXZKG-OUAUKWLOSA-N 241.331 1.485 0 40 BDAB CN1CC[C@@H](c2n[nH]c3ncccc23)C1 257325673 WTYKKUDZSCNUPW-MRVPVSSYSA-N 202.261 1.377 0 40 BDAB c1cnc([C@@H]2CCCN2Cc2c[nH]cn2)cn1 257334474 YGBKMMBMEJUTKF-LBPRGKRZSA-N 229.287 1.537 0 40 BDAB COC(=O)c1ncc(OCc2ccccc2)cn1 260729228 DSEKWHLJNWVSIF-UHFFFAOYSA-N 244.250 1.842 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccc(C)s1 396889227 WRHCTXZASIJEAF-RKDXNWHRSA-N 225.313 1.533 0 40 BDAB CCc1nc(COc2cccc(C(=O)O)c2)no1 49334522 KKZOVBCQDJILOK-UHFFFAOYSA-N 248.238 1.909 0 40 BDAB CC(C)N1CCN(c2nccs2)CC1 69347611 ULDXVQMSPYTYKB-UHFFFAOYSA-N 211.334 1.674 0 40 BDAB CC[C@H](O)Cn1ncc2sccc2c1=O 899355127 NJWAWESVEJUZOS-ZETCQYMHSA-N 224.285 1.229 0 40 BDAB c1ccc(-c2nc(C[C@H]3CCNC3)no2)cc1 83326242 IPOHNSGSRGLYMC-SNVBAGLBSA-N 229.283 1.889 0 40 BDAB CC(=O)NCc1nc(C)cc(N2CCCCC2)n1 96120801 MFIOTAULKCAOGG-UHFFFAOYSA-N 248.330 1.411 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)CC(C)C 96480262 UYYADWLQCNRLKF-LLVKDONJSA-N 215.293 1.792 0 40 BDAB C1=C[C@H]2C[C@H]1C[C@H]2CNCc1ccon1 101544058 OYRQCMNAVVXPTR-DCAQKATOSA-N 204.273 1.976 0 40 BDAB COc1cc(C(=O)O)cc2ccncc12 1911925643 RKFXTDCPIBSKAV-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CC(C)(C)NC[C@H](O)c1ccc(O)cc1 2040369 JOGFUYPGDLRKHD-NSHDSACASA-N 209.289 1.814 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@](C)(O)[C@H](F)C1 222787664 JFTGZVKURPUULL-KCJUWKMLSA-N 233.283 1.716 0 40 BDAB Oc1nc(N2CCCC2)nc2ncccc12 13908787 BBUINBSEEQIXRK-UHFFFAOYSA-N 216.244 1.331 0 40 BDAB Cc1cc(N2CC(Cc3nccs3)C2)ncn1 205678707 VRGBYNZZDUNZHV-UHFFFAOYSA-N 246.339 1.920 0 40 BDAB COc1ccc([C@H](N)CC(=O)O)c(OC)c1 2586124 RYDBREOLOYHYQB-SECBINFHSA-N 225.244 1.178 0 40 BDAB c1ccc([C@H]2COC(c3ncccn3)=N2)cc1 1857775591 DFVNFIDPLVNGNQ-LLVKDONJSA-N 225.251 1.995 0 40 BDAB C[C@@H](NC(=O)c1ccco1)c1cnn(C)c1 27919074 LBSJNZHSBIROPW-MRVPVSSYSA-N 219.244 1.504 0 40 BDAB CCOCc1ccccc1NC(=O)[C@@H]1CCCN1 37000132 JYRUXRZTMXDQJW-ZDUSSCGKSA-N 248.326 1.914 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)c1ccncc1 31390980 FWJRWLCPOBWVNS-JTQLQIEISA-N 230.271 1.097 0 40 BDAB CCCc1noc(-c2cnc(OC)nc2C)n1 252483147 DVZSVNZPSSECKI-UHFFFAOYSA-N 234.259 1.796 0 40 BDAB CC(C)(C)NC[C@H](O)COC(C)(C)C 7636320 CYBFOGMTGJFDGA-VIFPVBQESA-N 203.326 1.551 0 40 BDAB C[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1 12443636 GXZDYYGSZBGCKK-WSKFYRRCSA-N 244.294 1.047 0 40 BDAB COc1ccc(C(=O)Nc2cnn(C)c2)cc1F 46406343 VBOWEXJBOJTVGM-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB c1cncc(CNc2ncnc3[nH]ncc23)c1 11856458 SFSYMSMANTXMQS-UHFFFAOYSA-N 226.243 1.360 0 40 BDAB Cc1cc(C(=O)O)cc(-c2cnn(C)c2O)n1 1857793861 LGWQFOJNIFVTRW-UHFFFAOYSA-N 233.227 1.194 0 40 BDAB Cc1cc(OC(C)C)nc(N2CCOCC2)n1 123041 KNSCUZQBOPEQKI-UHFFFAOYSA-N 237.303 1.409 0 40 BDAB COC(=O)CSc1nnc(-c2ccco2)o1 421904 OXPWEBUEAFIWHW-UHFFFAOYSA-N 240.240 1.595 0 40 BDAB CC(C)(C)C(=O)NCc1nnc2ccccn12 36697524 KUNLHFFUTOUATJ-UHFFFAOYSA-N 232.287 1.392 0 40 BDAB O=S(=O)(O)c1ccc2ccccc2c1O 1669721 PWJNDVAKQLOWRZ-UHFFFAOYSA-N 224.237 1.792 0 40 BDAB CC[C@]1(C)SC(C)(C)N[C@H]1C(=O)O 1690115 GRVWFFDJJFDJJR-RCOVLWMOSA-N 203.307 1.681 0 40 BDAB CNc1snc(C)c1C(=O)NC[C@H]1C[C@H]1C 40523793 XRKSPFAEEXRNBF-HTRCEHHLSA-N 239.344 1.879 0 40 BDAB CCN(CC)c1cc(C(=O)O)cc(C)n1 2524989 DFRFWYRUJSTHKY-UHFFFAOYSA-N 208.261 1.934 0 40 BDAB O=C(NCSc1ncccn1)c1ccccc1 245632 IIZLKSFIDMIPHA-UHFFFAOYSA-N 245.307 1.956 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)c1ccccc1 6488930 JELJJFIYDAOBKP-VIFPVBQESA-N 226.297 1.693 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2[C@@H]3C[C@H](C[C@@H]3C(=O)O)[C@H]2C1 100503670 RKLMSTQEVORNHJ-WJYNVNEKSA-N 224.256 1.454 0 40 BDAB Cc1n[nH]cc1CNC[C@H](O)c1ccccc1 36901747 KVCSYGCEYTWUNU-ZDUSSCGKSA-N 231.299 1.541 0 40 BDAB CS(=O)(=O)c1ccc(/C=C\C(=O)O)cc1 8579838 UDUXYCSLRYYQNS-DAXSKMNVSA-N 226.253 1.188 0 40 BDAB CN(C)CCO[C@@H]1COCc2ccccc21 377854 GWHIHIWWLVHTFJ-CYBMUJFWSA-N 221.300 1.836 0 40 BDAB CC(C)CNC(=N)NCCc1cccnc1 52042321 OBOSJICHPHFREL-UHFFFAOYSA-N 220.320 1.394 0 40 BDAB COC(=O)C12C[C@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 103016190 QGHDOZIQCQPUHX-FGRABYKZSA-N 238.283 1.831 0 40 BDAB CN(C)C(=O)[C@H]1CCNc2ccccc21 106882957 LWMJSKPGPVFCLP-JTQLQIEISA-N 204.273 1.674 0 40 BDAB CCOc1ncccc1CNC(=O)NC(C)C 32794785 ARMLBORFLWECNV-UHFFFAOYSA-N 237.303 1.688 0 40 BDAB COc1ccc(CNc2nc(=O)[nH]nc2C)cc1 11990985 KLQABELYQSWWKU-UHFFFAOYSA-N 246.270 1.094 0 40 BDAB C[C@@H]1COCCN1CCOc1ccccc1 46774273 HRKFKYUOCZOMHL-GFCCVEGCSA-N 221.300 1.786 0 40 BDAB O=C([C@@H]1CCCO1)N1CCc2ccccc21 804564 COFQUHDEHCWPGJ-LBPRGKRZSA-N 217.268 1.755 0 40 BDAB Cc1cnc(C(=O)NCc2ccc(C)n2C)cn1 23574640 CXHXOMOAZLAELI-UHFFFAOYSA-N 244.298 1.362 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 22124457 RQMIFKCUJNNDDE-JTQLQIEISA-N 233.267 1.603 0 40 BDAB Nc1c(C(=O)O)cnc2nc3ccccc3n12 20134402 PYEDAIXBHFQFFZ-UHFFFAOYSA-N 228.211 1.163 0 40 BDAB CC(C)c1nnc(NS(C)(=O)=O)s1 1459338 DSHVSSFNAYOMRF-UHFFFAOYSA-N 221.307 1.033 0 40 BDAB CC(=O)c1cccc(NC(=O)NC[C@@H](C)O)c1 47937782 XTNGEMVBSXMGOE-MRVPVSSYSA-N 236.271 1.392 0 40 BDAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)NC2=O 3270840 WEMSWZNPULDTJM-WRWORJQWSA-N 210.277 1.411 0 40 BDAB in-vitro C[C@@H](Sc1nccn1-c1ccccc1)C(N)=O 27486916 AJJIXSALDURITO-SECBINFHSA-N 247.323 1.838 0 40 BDAB CC1(C)CC[C@](N)(C(=O)O)c2ccccc21 20525823 WRLGBFYRDMNAKV-CYBMUJFWSA-N 219.284 1.997 0 40 BDAB biogenic CCc1nnsc1C(=O)N1CCC[C@H](C)C1 36392773 MYXWVBRMTIKABS-QMMMGPOBSA-N 239.344 1.973 0 40 BDAB CCCn1c(=O)sc2ccccc2c1=O 4091666 LWBNJTLYZFKRGT-UHFFFAOYSA-N 221.281 1.833 0 40 BDAB CC(=O)N[C@H]1C(C)=C(C)C(=O)N1CCC(C)C 13898882 ORXHDYZLYOOJEK-GFCCVEGCSA-N 238.331 1.673 0 40 BDAB COc1ccc(C)cc1CCNS(C)(=O)=O 65540015 DCSDMMZDORYFNC-UHFFFAOYSA-N 243.328 1.095 0 40 BDAB Cc1nnc(S[C@H]2CCOC2=O)s1 6861514 OPDCBZFAHGFCGE-YFKPBYRVSA-N 216.287 1.254 0 40 BDAB CC(C)Sc1nnnn1CCc1ccccn1 69394199 CDSSQWGWCGWPHX-UHFFFAOYSA-N 249.343 1.811 0 40 BDAB CCOCCCNC(=O)c1cccc(N)c1 19261445 YVFFZCAAISNMRA-UHFFFAOYSA-N 222.288 1.425 0 40 BDAB in-vitro Cc1ccccc1C(C)(C)CNC(=O)[C@@H](C)N 83910285 PBVBSMHWQZULPZ-LLVKDONJSA-N 234.343 1.736 0 40 BDAB CC(C)n1cnnc1SCC(=O)O 9738470 RBJJNVSKCASWSY-UHFFFAOYSA-N 201.251 1.036 0 40 BDAB in-vitro Cc1noc([C@@H](C)NC(=O)NC2(C)CCC2)n1 96484559 CEHBGIFNTCDVPS-SSDOTTSWSA-N 238.291 1.681 0 40 BDAB CCc1nc(CNC(=O)[C@H]2C[C@@H]2C)cs1 71886498 CZYPSOOAYABBKL-CBAPKCEASA-N 224.329 1.978 0 40 BDAB C1C[C@]2(CCN(c3nc(C4CC4)no3)C2)CO1 84136928 SHPWHXBQHOHXGM-LBPRGKRZSA-N 235.287 1.564 0 40 BDAB Cc1ccoc1C(=O)OC[C@@H]1COC(C)(C)O1 97032127 KDLWFVJLXDXBOE-SECBINFHSA-N 240.255 1.896 0 40 BDAB Cn1cccc1CN[C@H]1CCCCC[C@@H]1C(N)=O 97113880 GMHFUSBNEPRTEU-STQMWFEESA-N 249.358 1.549 0 40 BDAB Cc1ccccc1CCC(=O)N1CCN[C@@H](C)C1 88059035 HCNMKQNLCACRKW-ZDUSSCGKSA-N 246.354 1.748 0 40 BDAB Cc1ccc([C@@H](N)[C@@H](O)C2CC2)cc1F 95808032 YHKHHRXILMHBRN-NEPJUHHUSA-N 209.264 1.905 0 40 BDAB O=C(Nc1nncs1)OCC(F)(F)F 95908792 CIWFWHVLSORFJS-UHFFFAOYSA-N 227.167 1.649 0 40 BDAB in-vitro COc1ccc(Br)ccc1=O 26896130 MSEOPRICQZFYBP-UHFFFAOYSA-N 215.046 1.818 0 40 BDAB Cc1noc(C)c1C(=O)N[C@H](C)Cn1cccn1 31389492 SAOXXIFOAAJNHH-MRVPVSSYSA-N 248.286 1.306 0 40 BDAB CCS(=O)(=O)C[C@H](CN)C1CCCCC1 217770783 BNOSEPPAWZCHDJ-NSHDSACASA-N 233.377 1.576 0 40 BDAB O=C(O)c1ccc2c(Cl)ncnc2n1 521399515 PZTOWUDRKRXKJE-UHFFFAOYSA-N 209.592 1.376 0 40 BDAB O=CN1CCC[C@H]1c1ccc(N2CCCC2)nc1 72215909 PGWURYVMGQRNBV-ZDUSSCGKSA-N 245.326 1.975 0 40 BDAB c1cc(N2CCOCC2)ncc1[C@H]1CCCN1 72216145 UCWBXAUARBPGBQ-GFCCVEGCSA-N 233.315 1.343 0 40 BDAB CCOC(=O)[C@@]12CC[C@](C)([C@@H](O)[C@@H]1O)C2(C)C 216527258 JXVPXLUKVOOAKQ-RBJBARPLSA-N 242.315 1.098 0 40 BDAB CCN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccccc1 39618725 ZVWAUVOJMXWTPF-PWSUYJOCSA-N 233.267 1.681 0 40 BDAB CCc1ccc(C(=O)NCCn2cccn2)cc1 32648024 MTUSGTQZFCDDIA-UHFFFAOYSA-N 243.310 1.876 0 40 BDAB COc1ccc2c(c1OC)O[C@H](C(=O)O)C2 217546556 XALBITZMEGRTBA-QMMMGPOBSA-N 224.212 1.092 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N(C)C)cc1 32971893 RFACCMFNOXHUIL-SKDRFNHKSA-N 246.310 1.983 0 40 BDAB NCC1CCN(CC(=O)c2cccs2)CC1 79438615 XVCCGJSSRAONBP-UHFFFAOYSA-N 238.356 1.602 0 40 BDAB NC[C@H](c1ccc2c(c1)CCO2)N1CCCC1 37363614 VBVBMDSLBHOHFL-CYBMUJFWSA-N 232.327 1.717 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@@H]1C[C@]1(C(=O)OC)O2 85392933 FOFWWXNUQIEFPP-HZMBPMFUSA-N 246.262 1.756 0 40 BDAB Cc1cc(NC(=O)[C@@H]2C[C@@H]2C2CC2)n(C)n1 84101830 FUMOJAYKEPXAJJ-NXEZZACHSA-N 219.288 1.713 0 40 BDAB COc1ccc(NC(=O)c2cn[nH]n2)cc1F 48937125 QDIWVPOPGRTLEC-UHFFFAOYSA-N 236.206 1.205 0 40 BDAB COc1ccc(OC)c(NC(=O)c2cnco2)c1 82332022 LLBFRKSMHYMODJ-UHFFFAOYSA-N 248.238 1.944 0 40 BDAB O=C(NCCO)c1ccc2oc(Cl)nc2c1 225975926 OLMHVDHRHPOKSS-UHFFFAOYSA-N 240.646 1.203 0 40 BDAB O=C1CN(CC2(F)CC2)[C@@H]2CCCC[C@H]2N1 527511061 SLCPQNCGDPUQSR-NXEZZACHSA-N 226.295 1.232 0 40 BDAB Cc1cccc(C[C@]2(O)CCNC[C@@H]2C)c1 229558802 HYQFCQATQJEQKH-GXTWGEPZSA-N 219.328 1.898 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1C1CCCCC1 229205862 OTUWIMKVPNIHSG-GHMZBOCLSA-N 211.305 1.575 0 40 BDAB NC(=O)c1ccnc(N2CC[C@H]3CCCC[C@@H]32)c1 80972533 JOSXZLDHAXZBDW-PWSUYJOCSA-N 245.326 1.949 0 40 BDAB O=C1CCCn2nc(-c3nc(C4CC4)no3)cc21 96511746 XUZKWTBSMPSSSP-UHFFFAOYSA-N 244.254 1.787 0 40 BDAB CCOC(=O)C[C@@H](C(OC)OC)C(F)(F)F 96509640 KGPREEOXNBWOCN-LURJTMIESA-N 244.209 1.737 0 40 BDAB O=C(O)/C=C/c1nnc2n1CCCCC2 96509940 UQAFPNTWVVHGIN-AATRIKPKSA-N 207.233 1.102 0 40 BDAB CC(C)(C)n1cc(Br)nn1 95762330 QRFWUDDDVIYMEQ-UHFFFAOYSA-N 204.071 1.796 0 40 BDAB Cn1cccc1-c1noc(C2CCNCC2)n1 96531605 UTOZNUHVQYINSH-UHFFFAOYSA-N 232.287 1.542 0 40 BDAB CON1CCC(N(C)C(=O)[C@H]2CC2(C)C)CC1 335083308 XAZKALYZVNPUAQ-LLVKDONJSA-N 240.347 1.517 0 40 BDAB Cc1c(OCC(F)(F)F)ccnc1CN 95751502 SAXOVUZQQCWTQZ-UHFFFAOYSA-N 220.194 1.790 0 40 BDAB C[C@H]1N(S(=O)(=O)CC2CC2)CCOC1(C)C 335384740 XOVKAGRGFIPJIP-SECBINFHSA-N 247.360 1.226 0 40 BDAB CC[C@@](Cl)([C@H](O)C(C)(C)C)S(C)(=O)=O 96520639 OOSLMVUCVLWKFT-APPZFPTMSA-N 242.768 1.783 0 40 BDAB CCOC(=O)c1c(C)ncn1CCOC 96524065 LTEVERUKJSXFTN-UHFFFAOYSA-N 212.249 1.015 0 40 BDAB O=C(c1ccoc1)N1CCc2ncncc2C1 96122838 ZXIJAWOHXOVRMS-UHFFFAOYSA-N 229.239 1.268 0 40 BDAB COC(=O)[C@]1(C)C[C@@](C)(CO)C[C@@](C)(CO)C1 675030025 IKBCWCCEOWUUKL-ITGUQSILSA-N 244.331 1.347 0 40 BDAB C[C@@H]1C=CC=C2N=c3sc(C(=O)O)cc3=C21 1082533787 PIDBBCGPDHYJFR-ZCFIWIBFSA-N 231.276 1.320 0 40 BDAB C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccco1 49091458 OFCPXDBBGLJOAX-IUCAKERBSA-N 236.271 1.006 0 40 BDAB CCc1cnc(N2CCC3(CC2)OCCO3)nc1 203777715 GTDWVPIHBAAVJK-UHFFFAOYSA-N 249.314 1.382 0 40 BDAB O[C@]12C[C@H]1CCN(Cc1ccccc1)C2 71790438 XGVWFRKUIOMWSG-OLZOCXBDSA-N 203.285 1.643 0 40 BDAB Cc1cnc(NC(=O)N[C@H](CO)CC(C)C)o1 72309694 OAZYTPFDBQNODN-VIFPVBQESA-N 241.291 1.512 0 40 BDAB O=C1CC(=O)N(c2ccccc2Cl)C1 86475450 QZOQOVHTERPLNK-UHFFFAOYSA-N 209.632 1.646 0 40 BDAB COC(=O)[C@H]1Cc2cc(Cl)ccc2N1 77988035 KMAJCOHYHSXZFU-SECBINFHSA-N 211.648 1.850 0 40 BDAB Nc1nc(Cc2ccc(F)cc2F)ns1 80961644 YSUPWJLXNRFWDI-UHFFFAOYSA-N 227.239 1.989 0 40 BDAB in-vitro CC(C)(C)OC(=O)NC[C@H](O)c1ccccn1 39020361 DXTNLDCAFUECLI-JTQLQIEISA-N 238.287 1.640 0 40 BDAB O=Cc1cc(C(F)(F)F)nn1CC(F)F 1548918955 WNHRPXPPYUTUAH-UHFFFAOYSA-N 228.120 1.980 0 40 BDAB Cc1cccc([C@H](CC(=O)O)NC(N)=O)c1 12998129 DIEWXCQMNINIJP-VIFPVBQESA-N 222.244 1.179 0 40 BDAB in-vitro C[C@@H](NC(=O)NC1CCC1)C(C)(F)F 306709128 UQHXLHZIPOPYNK-ZCFIWIBFSA-N 206.236 1.882 0 40 BDAB C[C@@H](Sc1n[nH]c(N)n1)C(=O)c1ccccc1 5554529 FHOLNOXJFLMCQN-SSDOTTSWSA-N 248.311 1.750 0 40 BDAB CC(C)(C)OC(=O)[C@H]1CCN[C@H](C(=O)O)CC1 169748346 SAARJRWQWGOTJL-BDAKNGLRSA-N 243.303 1.171 0 40 BDAB CNC(=O)c1ccnc(-c2scnc2C)c1 205694150 TUZLFYWZZDEPBT-UHFFFAOYSA-N 233.296 1.873 0 40 BDAB COc1ccccc1-c1ncc(C=O)cn1 14608601 NUHJUSADMIJCGP-UHFFFAOYSA-N 214.224 1.965 0 40 BDAB in-vitro O=C(C1CC1)N1CCN(Cc2ccccc2)CC1 19681167 AEBGEBIEWOEWKN-UHFFFAOYSA-N 244.338 1.741 0 40 BDAB CC1(C)C[C@H](Oc2ncncc2F)C[C@H](N)C1 1776007870 IRIFDFIOSSGBJU-DTWKUNHWSA-N 239.294 1.901 0 40 BDAB CCCCNC[C@@H](O)COCc1ccco1 37850539 NIFVWGHPKASJEV-LLVKDONJSA-N 227.304 1.547 0 40 BDAB O=C(NC[C@H]1CCOC1)c1ccc(Cl)o1 40514293 SWQLJKXJOMVHBK-SSDOTTSWSA-N 229.663 1.699 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)Cn1cccn1 12893335 MCADWPKOGDRUIS-NSHDSACASA-N 241.294 1.861 0 40 BDAB Cn1ncnc1CN1C[C@H]2CCC[C@@H]2C1 152699911 TXRUZBRSDZXIAO-NXEZZACHSA-N 206.293 1.047 0 40 BDAB Cc1nnc(CN2CC[C@@H](c3ccccn3)C2)o1 799189777 FZZOOHKLSYDCIT-LLVKDONJSA-N 244.298 1.763 0 40 BDAB O=C(NCCCn1cccn1)c1ccccc1O 30170951 DXJUFEWCTSYFPQ-UHFFFAOYSA-N 245.282 1.409 0 40 BDAB COc1ccc(C(=O)CSCC(=O)O)cc1 405921 NECONRMPZRBPOP-UHFFFAOYSA-N 240.280 1.696 0 40 BDAB NC[C@H](Cc1ccccc1)N1CCCC1 20398407 GQVFSFGUACRUIX-ZDUSSCGKSA-N 204.317 1.652 0 40 BDAB CCc1nnsc1C(=O)N(C)[C@H](C)COC 59313755 KPUZQMHANZREFW-SSDOTTSWSA-N 243.332 1.207 0 40 BDAB C[C@@]12C[C@@H](NC(=O)N1)c1ccccc1O2 1106011 WEWAKYHNJXBLCN-LDYMZIIASA-N 204.229 1.539 0 40 BDAB C[C@H]1CCC[C@H](NCCOCCO)C1 8535434 CYJQGFVAZFPMCJ-QWRGUYRKSA-N 201.310 1.164 0 40 BDAB Cc1ccc2c(=O)cc(C(N)=O)oc2c1 3608864 BPJQHSNHLHNXRM-UHFFFAOYSA-N 203.197 1.200 0 40 BDAB CCCCCCC1(CC)C(=O)NC(=O)NC1=O 3875968 PSTVHRSUNBSVIJ-UHFFFAOYSA-N 240.303 1.719 0 40 BDAB biogenic,in-vitro CCN1C(=O)N/C(=C/c2ccc(C)s2)C1=O 361602 NBOVIMYDPCVOHJ-RMKNXTFCSA-N 236.296 1.969 0 40 BDAB O=C(CN1CCC[C@H]1C(=O)O)Nc1ccccc1 32579444 UAGGXIWZVQOGNW-NSHDSACASA-N 248.282 1.174 0 40 BDAB CCOC(=O)c1ccn(-c2cccc(N)c2)n1 32627754 QXUBIIBDUGFULR-UHFFFAOYSA-N 231.255 1.631 0 40 BDAB in-vitro O=C(O)c1cnc(NCc2ccccc2)nc1 8730946 ZRXYZNPEYJRZIZ-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB C[C@H](NC(=O)c1ccn(C)n1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101528044 ANPHWNBZBUNESB-QCNOEVLYSA-N 247.342 1.975 0 40 BDAB C[C@H](CC(=O)NC1CC1)NC(=O)c1ccccc1 22874173 ANKIQEINWUFINA-SNVBAGLBSA-N 246.310 1.474 0 40 BDAB CCOC(=O)c1cn2nc(CC)sc2n1 22996812 HLKYLRBQFQLDQA-UHFFFAOYSA-N 225.273 1.530 0 40 BDAB O[C@@H]1CCCN(c2ncnc3cccc(F)c23)C1 54041618 KAULJQDYXRVDQT-SECBINFHSA-N 247.273 1.730 0 40 BDAB CCNC(=O)CNC(=O)c1cc(C)cc(C)c1 23028475 IRTUOYWDWRQVEM-UHFFFAOYSA-N 234.299 1.169 0 40 BDAB COc1cccc([C@H]2CNC[C@H]2C(=O)O)c1 56958619 DPBJZZNRRNSKIH-GHMZBOCLSA-N 221.256 1.083 0 40 BDAB CN(C)C(=O)[C@]12CC[C@@](C)(C(=O)C1)C2(C)C 100834763 RSVPLXJIKXKUBO-STQMWFEESA-N 223.316 1.860 0 40 BDAB CC(C)[C@@H](NC(=O)CC[C@@H]1CCCO1)C(=O)O 37432864 BYTMLOPCUWOLGL-GXSJLCMTSA-N 243.303 1.171 0 40 BDAB O=C([C@H]1C[C@@H]2CC[C@@H]1C2)N1CCOCC1 102181373 YVTIESYRYCGMKX-MXWKQRLJSA-N 209.289 1.281 0 40 BDAB Fc1cccc(O[C@H]2C[C@@H]3CNCCN3C2)c1 107915977 NOXHOBVVJWJJLT-YPMHNXCESA-N 236.290 1.251 0 40 BDAB N[C@@H]1CCN(C(=O)[C@@H]2CCOc3ccccc32)C1 107225548 DFKBAINOVFULJR-ZYHUDNBSSA-N 246.310 1.112 0 40 BDAB Cc1ccc(CNC(=O)c2cnccn2)cn1 47556554 LCKRLMVPIOVYGN-UHFFFAOYSA-N 228.255 1.110 0 40 BDAB O=C(O)/C=C/c1ccc(OCCO)cc1 22011199 RROKPIBZNXEYTC-ZZXKWVIFSA-N 208.213 1.156 0 40 BDAB O=C(NCCc1cccc(F)c1)[C@H]1CCCO1 36392780 AUFSSAJGSBNVPC-GFCCVEGCSA-N 237.274 1.663 0 40 BDAB CC(=O)Nc1ccc2c(c1)OC(F)(F)O2 22057431 LGSMRDRDHHFMJP-UHFFFAOYSA-N 215.155 1.967 0 40 BDAB in-vitro O[C@@H](CNC1CCOCC1)c1ccc(F)cc1 37893088 AFJKLPCJZVQQQP-ZDUSSCGKSA-N 239.290 1.628 0 40 BDAB CCOC(=O)c1c(N)sc(C(=O)NC)c1C 3319659 BWHSRARJTQMOJM-UHFFFAOYSA-N 242.300 1.175 0 40 BDAB COC(=O)[C@@H](NCC1CC1)c1ccsc1 37967819 QYOQLWFPCIBUBI-JTQLQIEISA-N 225.313 1.962 0 40 BDAB O=C(NCCc1ccccc1F)NC1CC1 12895476 FMSZLWWYLYJHTH-UHFFFAOYSA-N 222.263 1.830 0 40 BDAB c1cc2nnnn2nc1NCCC1CCCC1 12925899 FKCUMLVXDFDYDD-UHFFFAOYSA-N 232.291 1.512 0 40 BDAB COC(=O)[C@@H]1Oc2ccccc2N[C@H]1C 3888931 LWYNSPQICDDDMM-OIBJUYFYSA-N 207.229 1.421 0 40 BDAB COC(=O)CCNC(=O)NC1CCCCC1 13493756 XKCASRKNACVGFN-UHFFFAOYSA-N 228.292 1.181 0 40 BDAB Cc1ccccc1NC(=O)c1ccn(C)n1 13667863 VZXJMFJGYCMJCJ-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB CCOc1ccc(/C=C/C(=O)NC)cc1 13620568 COMOEUCPAFODHX-RMKNXTFCSA-N 205.257 1.845 0 40 BDAB COc1ccc(N2C(=O)[C@@H](C)NC2=S)cc1 4206526 NEDIULYIOXJRFI-SSDOTTSWSA-N 236.296 1.305 0 40 BDAB in-vitro Cc1ccc(CN2C(=O)CCC2=O)cc1 49812562 SJHINBBIVAQUKL-UHFFFAOYSA-N 203.241 1.644 0 40 BDAB CC1(C)C[C@@]2(C)OCCN2C(=S)N1 4480760 HUPUFPXSNNNGIZ-SECBINFHSA-N 200.307 1.092 0 40 BDAB CC(C)[C@H](C(=O)O)N(C)C(=O)c1ccccc1 82242198 SGCSYTYLPOGVQI-LLVKDONJSA-N 235.283 1.868 0 40 BDAB C[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)O 5531988 NPBMFLBWLQUVAV-ZCFIWIBFSA-N 242.662 1.935 0 40 BDAB O=C1NCCCC2=C1C=Nc1ccccc1N2 20533738 AHMRLKJTLMKSKJ-UHFFFAOYSA-N 227.267 1.979 0 40 BDAB c1cnc2c(c1)ncn2C1CCNCC1 8608542 OXMDBWQRWYRMRZ-UHFFFAOYSA-N 202.261 1.356 0 40 BDAB CC(C)(C)OC(=O)NCCCn1ccnc1 75244077 IUBKYTXMPFKRRV-UHFFFAOYSA-N 225.292 1.798 0 40 BDAB COc1cc2cc3c(=O)[nH]ncn3c2cc1OC 9111494 VTIBUUAFKNDQRO-UHFFFAOYSA-N 245.238 1.193 0 40 BDAB C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N 62188653 PQUCEBXIEKEPHQ-VHSXEESVSA-N 206.289 1.081 0 40 BDAB C[C@H](C(=O)NC[C@@H](O)C1CC1)c1ccccc1 97097782 FWQYLMLVRRYYHO-GXFFZTMASA-N 233.311 1.677 0 40 BDAB C[C@@H]1CN(Cc2csnn2)C(C)(C)CO1 97139453 ZIQXRMDGLDEQIC-MRVPVSSYSA-N 227.333 1.537 0 40 BDAB CC[C@H](CO)NC(=O)[C@H](C)N1[C@@H](C)CC[C@H]1C 97136878 MBUSPRHNIMYAHO-WHOHXGKFSA-N 242.363 1.135 0 40 BDAB CC(C)[C@H](C)SCC(=O)NC(=O)NC1CC1 95403427 AVIUEZMNBOQQQT-QMMMGPOBSA-N 244.360 1.752 0 40 BDAB Cc1occc1C(=O)N[C@@H]1CC[C@H](C(=O)O)C1 95961822 CMXSXPSQPVDFBT-DTWKUNHWSA-N 237.255 1.571 0 40 BDAB O=C(NCC1CCCC1)N1CCC(CO)CC1 79507684 RZFOUEZTENCGQF-UHFFFAOYSA-N 240.347 1.591 0 40 BDAB C[C@@H]1CCCCN1Cc1cc(N)nn1C 408717134 WDCJVLGDBRASLM-SECBINFHSA-N 208.309 1.377 0 40 BDAB O=C(O)CCc1nnc2n1CCCCC2 61448272 UDDPHFARPBPQDR-UHFFFAOYSA-N 209.249 1.022 0 40 BDAB CC(C)N(C)C(=O)c1cnc2n1C[C@H](C)CC2 306137160 QNBNEXOREXHPKT-SNVBAGLBSA-N 235.331 1.946 0 40 BDAB Cc1nc(-c2ccc(F)cc2)cc(=O)[nH]1 38857640 YACHMEHMACAROB-UHFFFAOYSA-N 204.204 1.884 0 40 BDAB CN1CCC[C@@H](c2cnc(-n3ccnc3)cn2)C1 72386558 ANZSZKZBXQVQEG-LLVKDONJSA-N 243.314 1.472 0 40 BDAB C[C@H]1CN(c2ccc(C=O)o2)C[C@@H](C)O1 31973678 QJBPOFOHLBKHLA-DTORHVGOSA-N 209.245 1.706 0 40 BDAB Cc1nc2ncnc(NCCN3CCCC3)c2[nH]1 72240937 XCPQTBSGUOGORM-UHFFFAOYSA-N 246.318 1.169 0 40 BDAB O=C(O)c1ccc(=O)n(Cc2cccc(F)c2)n1 71193510 YOAKNQYHRNUJAT-UHFFFAOYSA-N 248.213 1.129 0 40 BDAB COC[C@@](C)(O)CNC(=O)/C=C/c1ccccc1 70643809 VFBPDDQMEGTVQT-VFNNOXKTSA-N 249.310 1.213 0 40 BDAB COc1ccccc1CN(C(=O)CN)C1CC1 32089738 QQCGRFMRVGXSHO-UHFFFAOYSA-N 234.299 1.145 0 40 BDAB COC(=O)[C@H]1CCc2c(cnn2C(C)C)C1 75945151 ZRWHDHSAHGPWMN-VIFPVBQESA-N 222.288 1.742 0 40 BDAB CCn1c(C=O)nc(Br)c1C 39101994 NFRQKFUATMKBIA-UHFFFAOYSA-N 217.066 1.786 0 40 BDAB CCC(=O)N1CCOC[C@H]1c1nccc(C)n1 72383304 DPEPDDWABIWRNV-JTQLQIEISA-N 235.287 1.095 0 40 BDAB CNC[C@H](N)Cc1c[nH]c2ccccc12 35225628 HNXYRQIWABISIU-SNVBAGLBSA-N 203.289 1.257 0 40 BDAB CCOC(=O)Cc1cc(OC)c(OC)cc1N 217675017 WXAIABJNRFPRHO-UHFFFAOYSA-N 239.271 1.392 0 40 BDAB Nc1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1 42040296 KHJLSDSIZMEPMS-UHFFFAOYSA-N 244.176 1.366 0 40 BDAB Cc1cc(N)ccc1NC(=O)C1CCOCC1 42768234 YTJAKGQJMVKBOP-UHFFFAOYSA-N 234.299 1.942 0 40 BDAB CC(C)C[C@@H](CO)NC(=O)N[C@H]1CC=CCC1 195541813 DEQUFGFYXRJMCT-RYUDHWBXSA-N 240.347 1.801 0 40 BDAB NC1=NN=C(c2ccc(-c3cc(N)n[nH]3)cc2)C1 199792582 JHBKGLGOKRYDNF-UHFFFAOYSA-N 240.270 1.124 0 40 BDAB COc1cccc(N(C)[C@H](C)C(=O)O)c1 82259427 LOKKWIOHXWMCBV-MRVPVSSYSA-N 209.245 1.605 0 40 BDAB CN1CCO[C@H](C(=O)N2CCCCCCC2)C1 89385598 YFMJJLHVPBKCRH-LBPRGKRZSA-N 240.347 1.110 0 40 BDAB CCOC(=O)c1nc(-c2cccc(O)c2)n[nH]1 85385688 CJRGAMBUEROEJX-UHFFFAOYSA-N 233.227 1.354 0 40 BDAB Nc1cc(Br)nc(Cl)c1N 142893186 UUMCLPNMUYYBPR-UHFFFAOYSA-N 222.473 1.662 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccc(F)cc1 96510016 MCWLXRGWZVNSGE-SNVBAGLBSA-N 232.276 1.294 0 40 BDAB c1ccc(-n2ncnc2[C@H]2CCCN2)nc1 96524329 GARHAOKQBBJAGY-SECBINFHSA-N 215.260 1.087 0 40 BDAB CSCCCNC(=O)[C@H](C)n1cccn1 96412067 LSSKXWWICQREDT-VIFPVBQESA-N 227.333 1.313 0 40 BDAB CCOC(=O)c1c(N)[nH]c2cnccc12 140934912 DVJKNZIXDVKKAD-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB O=C(C1CC=CC1)N1CCO[C@@H](CF)C1 335200850 VVKZQQSIZWKUHR-JTQLQIEISA-N 213.252 1.150 0 40 BDAB CN[C@H]1CC[C@H](Cc2cnccn2)CC1 257242412 ICIQQTLQQDBNPI-XYPYZODXSA-N 205.305 1.797 0 40 BDAB CCn1cc(CNCc2ccn(C(C)C)n2)cn1 256054253 VPFHNTLMKDZAFW-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB OCCn1ccc(NCc2cccs2)n1 256051665 KCASIJVMHNNEPF-UHFFFAOYSA-N 223.301 1.549 0 40 BDAB Cc1nccc(N2CCC(N(C)C)CC2)n1 360225892 SSCNODFGLZBSTH-UHFFFAOYSA-N 220.320 1.315 0 40 BDAB Cn1ncc(Cl)c1C(=O)N[C@@]12CCC[C@@H]1C2 617215478 DNLIONUFBRJBSU-RDDDGLTNSA-N 239.706 1.746 0 40 BDAB O=C(Cc1cccnc1)N1C[C@H]2C[C@H]1CS2 575607054 JYPIQRJZUBPHIX-WDEREUQCSA-N 234.324 1.340 0 40 BDAB Cc1csc(C(=O)N[C@@H]2COC[C@H]2F)c1 585298023 OFUPOESRMVSNDS-HTQZYQBOSA-N 229.276 1.523 0 40 BDAB COc1ccc(Cn2cc(F)ccc2=O)cn1 195577584 QYDNHFDQOSMYHP-UHFFFAOYSA-N 234.230 1.439 0 40 BDAB COc1cccc(CNC[C@H]2CCOC2)c1 37680227 CSCIZPPOAIRCHD-GFCCVEGCSA-N 221.300 1.821 0 40 BDAB CC(C)c1cnc(CSC[C@@H](O)CO)o1 89893516 HCESARNYJVIYIT-QMMMGPOBSA-N 231.317 1.384 0 40 BDAB N[C@@H]1c2ccccc2OC12CCNCC2 1911530905 MYLPHOVHZLLZGY-LLVKDONJSA-N 204.273 1.201 0 40 BDAB CCn1c(SC)nnc1[C@@H]1CCCNC1 5000659 WRQDURBCYPSFLR-MRVPVSSYSA-N 226.349 1.487 0 40 BDAB Nc1nc(Cl)cc(N[C@@H]2C=C[C@H](CO)C2)n1 34306880 DKWGUXGAGXYRNE-NKWVEPMBSA-N 240.694 1.061 0 40 BDAB in-vitro NC(=O)OC[C@@H]1CSC2(CCCC2)O1 5374704 KKFRHWYMDKRWMW-SSDOTTSWSA-N 217.290 1.484 0 40 BDAB CC(=O)n1c(C)nnc1-n1nc(C)cc1C 5793232 VXHKQYIAZUGQBN-UHFFFAOYSA-N 219.248 1.049 0 40 BDAB NC[C@H](O)CNc1ccccc1Cl 5898695 ATVFUOPSKDWUKW-ZETCQYMHSA-N 200.669 1.072 0 40 BDAB COc1ccc2[nH]c(=O)cc(C=O)c2c1 16951258 STUDOPCFIZSIEL-UHFFFAOYSA-N 203.197 1.349 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)NCC[C@@H]2F 258959179 RJAABQKVQZSIAX-CABZTGNLSA-N 244.310 1.697 0 40 BDAB c1ccc2c(c1)ncn2CCn1ccnc1 12942850 SQHLVTLZGNYQEK-UHFFFAOYSA-N 212.256 1.933 0 40 BDAB COc1ccccc1CN1C[C@@H](CN)CC1=O 19669338 LYLRZJYCNBGFDV-SNVBAGLBSA-N 234.299 1.002 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(C)s1 40459916 NJXPLLRYOCECGU-SSDOTTSWSA-N 213.302 1.821 0 40 BDAB O=C(N[C@@H]1CCn2nccc2C1)c1ccoc1 390828826 BWHUYZJLIKQLLZ-SNVBAGLBSA-N 231.255 1.221 0 40 BDAB CCOC(=O)/C=C(\OCC)C(=O)OCC 16889956 LAXJAKSCEPOBCW-FPLPWBNLSA-N 216.233 1.033 0 40 BDAB CCCc1noc(-c2cnc(OC)nc2)n1 349881237 WUFYDGVJUIEIDL-UHFFFAOYSA-N 220.232 1.488 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](OCC(=O)O)C1 2577456 MUEXFKAYCPIYPF-QMMMGPOBSA-N 245.275 1.097 0 40 BDAB Cc1c(N)cccc1C(=O)N1CCSCC1 20256784 XCEIUIICMVGVFC-UHFFFAOYSA-N 236.340 1.766 0 40 BDAB in-vitro C[C@@]12C[C@](C)(O)ON1[C@@H]1CCCC[C@@H]1N2O 507381 BNONAEFSRJRCND-ZRUFSTJUSA-N 228.292 1.064 0 40 BDAB O=Cc1c(O)cccc1OCCCCC(=O)O 1842636 NSUDGNLOXMLAEB-UHFFFAOYSA-N 238.239 1.838 0 40 BDAB in-man CCCC[C@@H](CC)C(=O)O[C@@H](C)C(N)=O 1871150 YTWHORWZTZTBSD-DTWKUNHWSA-N 215.293 1.620 0 40 BDAB COC(=O)c1cccc2c1ncc1c(O)n[nH]c12 45928751 VMFTUHJOGPXLGH-UHFFFAOYSA-N 243.222 1.603 0 40 BDAB COC[C@@H](C)NC(=O)c1onc(C)c1Cl 6738135 ADAKPXRUUIHUBX-RXMQYKEDSA-N 232.667 1.401 0 40 BDAB COc1ccc2c(c1)OC1(CCNCC1)CC2=O 11849209 XHBOUXHVNKUCKS-UHFFFAOYSA-N 247.294 1.783 0 40 BDAB NC(=O)CSc1nnc(-c2ccccc2)o1 421838 GMAQRARJBXEUHJ-UHFFFAOYSA-N 235.268 1.314 0 40 BDAB C[C@@H](NC1=NCc2ccccc21)C(=O)O 28465618 HWBOYMWDWHAXPB-SSDOTTSWSA-N 204.229 1.010 0 40 BDAB CN(C)C(=O)c1ccc2nc(N)sc2c1 41629952 KHEANUNSKTVUQM-UHFFFAOYSA-N 221.285 1.580 0 40 BDAB CN1CCN(c2ccc(-n3cnnc3)cc2)CC1 57332391 UZVXLADVJACHNX-UHFFFAOYSA-N 243.314 1.019 0 40 BDAB OC1CCN(C[C@H](O)c2ccccc2)CC1 37485758 ZSMUBVZULKRBTO-ZDUSSCGKSA-N 221.300 1.177 0 40 BDAB CCOC[C@H](O)CNCc1ccccc1 26897926 OARCYTVXLKTLPD-GFCCVEGCSA-N 209.289 1.174 0 40 BDAB Cc1ccc([C@H]2C[C@@]2(CN)CO)cc1C 62713709 CYPVXWQTWKVUFC-CHWSQXEVSA-N 205.301 1.728 0 40 BDAB CC1CCN(C(=O)c2cccnc2)CC1 1456443 QVOVJBNDKXRTSM-UHFFFAOYSA-N 204.273 1.954 0 40 BDAB CCOC(=O)C(=O)Nc1cccc(C(C)=O)c1 1682610 UJBNBLTXDRBMDL-UHFFFAOYSA-N 235.239 1.391 0 40 BDAB Cc1n[nH]c(C)c1CNCCc1cccnc1 37718061 QXZFBKBFKRMRPI-UHFFFAOYSA-N 230.315 1.754 0 40 BDAB NC(=O)c1cccc(CN2CCSCC2)c1 47993454 BAGZNHXNSJFFRU-UHFFFAOYSA-N 236.340 1.334 0 40 BDAB C[C@@H](O)c1c(F)cccc1-n1cncn1 35631803 PDVLEDRINHBEAM-SSDOTTSWSA-N 207.208 1.460 0 40 BDAB in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)C2=COCCO2)C1 3241720 SZOCYZFNYOVTJZ-NXEZZACHSA-N 225.288 1.379 0 40 BDAB CC(C)(C)OC(=O)N1CCOC[C@H]1CCO 45164611 ISQYKHGGGYDEKA-SECBINFHSA-N 231.292 1.005 0 40 BDAB in-vitro COc1cc(C(=O)N2CCC2)ccc1C 12904560 BAKUTSZDRVULNH-UHFFFAOYSA-N 205.257 1.850 0 40 BDAB CCCCNc1ccc(S(N)(=O)=O)cc1N 3885327 PUQATVLNDHSIGA-UHFFFAOYSA-N 243.332 1.128 0 40 BDAB O=C1C[C@H]2Sc3ccccc3NC2=N1 6045730 SFBGXNCNZMZBIY-MRVPVSSYSA-N 204.254 1.902 0 40 BDAB CCNC(=O)[C@H]1CSCN1C(=O)C(C)(C)C 69665642 MDKGPMCMTOCYED-MRVPVSSYSA-N 244.360 1.070 0 40 BDAB Cc1cc(C)c2c(=O)nc3scnn3c2n1 6826196 BLMXYZWWIWRQLS-UHFFFAOYSA-N 232.268 1.316 0 40 BDAB Cc1nncn1-c1ccc(C(=O)O)cc1 82381278 MMHYEYMBDZNXNQ-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CCOC(=O)c1nc(-c2nc(C)no2)cs1 67172706 MJIOYPJYVGVJDM-UHFFFAOYSA-N 239.256 1.678 0 40 BDAB COC(=O)c1nccc2cc(N)ccc12 82767197 KLEFHOHGNJSSBX-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB c1ccc(OCCOC2CCNCC2)cc1 19505443 XSADPCARLFCVPX-UHFFFAOYSA-N 221.300 1.834 0 40 BDAB in-vitro NC12CCC(NC(=O)OCc3ccccc3)(C1)C2 71373478 MDCFKGUNYKIYRE-UHFFFAOYSA-N 246.310 1.937 0 40 BDAB Cc1cc(NC(=O)N[C@H](CO)CC(C)C)on1 71910265 FGOMYASRLSLWQD-VIFPVBQESA-N 241.291 1.512 0 40 BDAB COCc1ccc(C(=O)NCC(C)(C)O)cc1 87030406 KQCCFVQFLAAOLV-UHFFFAOYSA-N 237.299 1.334 0 40 BDAB C[C@H](C(=O)Nc1ncccn1)N(C)CC(F)F 96486736 QVCLBTXZGRXPHL-SSDOTTSWSA-N 244.245 1.001 0 40 BDAB OCC[C@@H]1CCCCN1c1ncc(Cl)cn1 96476780 XDMKFGOJNROGSV-JTQLQIEISA-N 241.722 1.871 0 40 BDAB Cc1ccc(NC(=O)CN2CCCOC2=O)cc1 79055412 QFSDGFIZVBDELP-UHFFFAOYSA-N 248.282 1.776 0 40 BDAB CCN(CC)CCN1CCOC2(CCC2)C1 97050918 PCFDBYMGBPYPOT-UHFFFAOYSA-N 226.364 1.583 0 40 BDAB CC[C@@H](C(=O)O)N(CC)Cc1ccccn1 87332120 FPBAFVBPVAUSNV-NSHDSACASA-N 222.288 1.767 0 40 BDAB Cn1cc(-c2cn(Cc3cscn3)nn2)cn1 85408683 DARWDMOESKIXNK-UHFFFAOYSA-N 246.299 1.183 0 40 BDAB C[C@@H](Oc1c(F)c(F)cc(F)c1F)C(N)=O 9949407 NKWBYHZAAWGQAD-GSVOUGTGSA-N 237.152 1.496 0 40 BDAB CCn1c(=O)c(C=O)cc2ccccc21 26444300 LRGLELFEWOLHAD-UHFFFAOYSA-N 201.225 1.834 0 40 BDAB C[C@@H]1C[C@@H]2C=CC=C[C@@H]2N1Cc1cc(N)nn1C 408716626 OZGNYYJORXTVMQ-MDZLAQPJSA-N 244.342 1.707 0 40 BDAB N[C@]1(C(=O)O)C[C@H](COCc2ccccc2)C1 306647703 CCTNQVJGLNETLT-BJHJDKERSA-N 235.283 1.395 0 40 BDAB NC(=O)[C@@H](N)c1cccc(Cl)c1Cl 37460160 VUDFHUKGOMAAOL-ZETCQYMHSA-N 219.071 1.479 0 40 BDAB O=C(O)c1ccc2c(c1)nc1n2CCOC1 34929254 VEUKQBKQRRWAME-UHFFFAOYSA-N 218.212 1.265 0 40 BDAB COC(=O)c1ccccc1N1CCN[C@H](C)C1 39952496 ZTDQGCYWRDUEKR-SNVBAGLBSA-N 234.299 1.271 0 40 BDAB CC[C@@H](C)C(=O)N1CCC2(CC1)OCCO2 32787138 BYHVEMSGHXFDMN-SNVBAGLBSA-N 227.304 1.398 0 40 BDAB CN(C)[C@H](C(=O)O)c1cc(F)ccc1F 37357515 VTLIRWUJOTYOIZ-VIFPVBQESA-N 215.199 1.652 0 40 BDAB CC[S@@](=O)c1ccccc1C(=O)N(C)C 32814992 NWCUJXHVZJTZOW-HNNXBMFYSA-N 225.313 1.516 0 40 BDAB CCOC(=O)NCc1ccc([C@@H]2CCCN2)o1 217460736 BNQOORUKDQELKB-JTQLQIEISA-N 238.287 1.950 0 40 BDAB CCn1ncc(N2CCCCC2)c(Cl)c1=O 6754694 OERLZILNJVSONO-UHFFFAOYSA-N 241.722 1.907 0 40 BDAB CSc1ccc([C@H](CN)N(C)C)cc1 34938066 DCASTUBNJWSRPB-NSHDSACASA-N 210.346 1.970 0 40 BDAB CC(C)N1CCC[C@@H]1c1nnc2n1CCN(C)C2 72373890 ZLPSZMMVAORANL-LLVKDONJSA-N 249.362 1.269 0 40 BDAB Cc1cc(N2CCN(C(C)C)CC2)ncc1C=O 72223695 DMALEFGYXUNVEY-UHFFFAOYSA-N 247.342 1.733 0 40 BDAB CCC(=O)c1ccc(N2CCN(CC)CC2)nc1 72225543 AMYPZSKRRRZGMR-UHFFFAOYSA-N 247.342 1.816 0 40 BDAB CO/C=C(\C(=O)OC)c1ccccc1O 34273923 CUEDLSLTSIRGCF-CLFYSBASSA-N 208.213 1.553 0 40 BDAB C[C@H](CO)Sc1ncc(Br)cn1 78676112 WTOSGJOYHYHJFG-RXMQYKEDSA-N 249.133 1.712 0 40 BDAB CS(=O)(=O)c1nc2ccc(F)cc2s1 36657540 WKEOSLMGTYLMDE-UHFFFAOYSA-N 231.273 1.839 0 40 BDAB CCN(C[C@H]1CCCN1)C(=O)OC(C)(C)C 79437593 RYCDSOGFKNRPKD-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB O=C(Cc1cccnc1)N1CC=CCC1 238891307 QQFUSBMWPOEWQH-UHFFFAOYSA-N 202.257 1.413 0 40 BDAB C[C@H]1COCCN1C(=O)c1cccc(F)c1 40634009 NBYYLNMQTKOREZ-VIFPVBQESA-N 223.247 1.687 0 40 BDAB CCOC(=O)Cn1nnc(-c2ccccc2C)n1 40161667 LXRHVIGKMUXGOE-UHFFFAOYSA-N 246.270 1.212 0 40 BDAB O=C(O)[C@H]1Cc2cc(Br)ccc2O1 40541904 MWNCCBAITNRTSN-MRVPVSSYSA-N 243.056 1.837 0 40 BDAB CCn1ccnc1[C@@H](N)[C@H]1CCCOC1 83721117 ZIUURKZUGRXXDW-UWVGGRQHSA-N 209.293 1.329 0 40 BDAB Cc1cnn([C@H](CN)c2ccccc2)c1 42899581 OTIMKBWNQHIEFO-GFCCVEGCSA-N 201.273 1.740 0 40 BDAB CC1(C)[C@H]2OCC[C@@H]2[C@H]1N[C@@H]1C=C[C@H](CO)C1 195558583 HZEKLJINIFYEKT-CLPYTZEMSA-N 237.343 1.327 0 40 BDAB CCCNC(=O)Nc1nnc(SC)s1 225776270 AZLPTNQLXJOEBP-UHFFFAOYSA-N 232.334 1.792 0 40 BDAB CSC[C@H](C)C(=O)N(C)[C@H]1CCCN(C)C1 96423477 JGSWJUSVWMZFJJ-QWRGUYRKSA-N 244.404 1.538 0 40 BDAB CC[C@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O 96524918 ZFNBSYOTISBHDD-HTQZYQBOSA-N 207.339 1.183 0 40 BDAB Cc1cnc(N(C)C[C@@H]2CCCN2C)s1 334968207 MQHVCZBDBPSLTO-JTQLQIEISA-N 225.361 1.982 0 40 BDAB CC(C)C[C@@H](N)c1nc(O)c2ccncc2n1 96510443 RORHIJDTEIQPRU-SECBINFHSA-N 232.287 1.776 0 40 BDAB CCc1ccc([C@H](C)NC[C@@]2(O)CCOC2)o1 90849418 VIUIIMMTMALQRU-GWCFXTLKSA-N 239.315 1.644 0 40 BDAB CP(C)(=O)c1ccc(C(=O)O)c(F)c1 238414116 QVKQQZLIUCVOJW-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB CC(C)(C)CC(=O)N1CCc2ncncc2C1 96122699 WCRCDEPFBBMSMD-UHFFFAOYSA-N 233.315 1.798 0 40 BDAB CCOc1ccc2c(c1)C[C@@H](C(=O)N(C)C)CO2 95389664 CCCCPPCWHYCEBA-LLVKDONJSA-N 249.310 1.725 0 40 BDAB CC(C)C(=O)Nc1cc(-n2ccnc2)ncn1 96097991 LSSKQFSGNZXIDD-UHFFFAOYSA-N 231.259 1.257 0 40 BDAB CC[C@H]([C@H](O)c1ccccc1F)S(C)(=O)=O 96519493 FVAAUYNZWOFFRQ-GHMZBOCLSA-N 246.303 1.682 0 40 BDAB CCn1ncc(C)c1CNCc1cn(C)nc1C 256053153 QGMMZRDOWUTDRD-UHFFFAOYSA-N 247.346 1.543 0 40 BDAB Cc1cc(-c2nccn2C)nc([C@H]2CCNC2)n1 257303211 SGFOGLMIPCVVAR-JTQLQIEISA-N 243.314 1.262 0 40 BDAB CCOC(=O)CC1(NC(N)=O)CCCCC1 390826554 AKOAIQFMCXMOIT-UHFFFAOYSA-N 228.292 1.311 0 40 BDAB c1ccc2nc(OC3CCNCC3)cnc2c1 44029918 MNFOPDNGOVUXGD-UHFFFAOYSA-N 229.283 1.761 0 40 BDAB in-vitro CC[C@H](OC)C(=O)NC[C@@H]1Cc2ccccc2O1 49422559 AKQKBCZPIBWWFO-RYUDHWBXSA-N 249.310 1.531 0 40 BDAB Oc1cn2cc(Br)ccc2n1 84251247 KAVQXCCNDPCXOW-UHFFFAOYSA-N 213.034 1.802 0 40 BDAB in-vitro C=CC(=O)O[C@@H](CC)O[C@H](CC)OC(=O)C=C 95864352 BPUPTQUTGHCAHD-VXGBXAGGSA-N 242.271 1.934 0 40 BDAB in-vitro CCN(C[C@H](C)C(=O)OC)c1cc(C)ncn1 95971889 RJSKTHOJMJWVRR-VIFPVBQESA-N 237.303 1.420 0 40 BDAB CCOC(=O)c1ccc(CNC(=O)C(C)C)o1 79589565 GLHYRKBNICBDLE-UHFFFAOYSA-N 239.271 1.729 0 40 BDAB CC[C@H](C)C(=O)N1CCCc2c(cnn2C)C1 19499893 VXSCWUHLGWLDRS-JTQLQIEISA-N 235.331 1.741 0 40 BDAB Cc1ccc(NC(=O)c2ccc[n+]([O-])c2)nc1 16494380 RFDHRPJJTNBKRB-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB COC(=O)/C(C)=C(/Br)C(=O)OC 17285407 XSEXNCNFSQLYCU-SNAWJCMRSA-N 237.049 1.001 0 40 BDAB CS[C@@H](C)C(=O)Nc1nnc2ccccn12 32652685 XNCCXKMLANANIQ-ZETCQYMHSA-N 236.300 1.419 0 40 BDAB c1ccc2c(c1)CN(CCCN1CCOCC1)C2 31622994 USNNBKXIDYBFJT-UHFFFAOYSA-N 246.354 1.725 0 40 BDAB Cc1cc(C(=O)N(C)[C@@H]2CCC[C@@H]2F)no1 585297033 SGNOECSVXVCHKZ-WCBMZHEXSA-N 226.251 1.946 0 40 BDAB O=S1(=O)CC[C@@H](N2CCCCCC2)C1 4159072 QEYOUGUMHAVMSV-SNVBAGLBSA-N 217.334 1.050 0 40 BDAB Cc1ccc(/C=C2/NC(=O)NC2=O)cc1 72876 MDJFPRDVZHNPSA-RMKNXTFCSA-N 202.213 1.175 0 40 BDAB COC(=O)c1ccc(NC(N)=S)cc1 134304 GAHXSPNZIVGQMX-UHFFFAOYSA-N 210.258 1.129 0 40 BDAB CN1C(=O)[C@@H](C(=O)O)[C@H]2C[C@@H]1Oc1ccccc12 361661 HBESDSVSEHUBNQ-LSJOCFKGSA-N 247.250 1.052 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2cccc(F)c2)C1 20357914 UWKBXDCMKAXKNE-SNVBAGLBSA-N 223.247 1.732 0 40 BDAB NC(=O)[C@@H]1C(=O)c2cccc3c2[C@H]1CCCC3 1701385 SVZOMOWNFWLDGE-SKDRFNHKSA-N 229.279 1.794 0 40 BDAB COc1cccc2c1CC[C@@]1(O)OC(=O)C[C@@H]21 1704931 WUTNCZULWSGFSP-GXFFZTMASA-N 234.251 1.361 0 40 BDAB CC(=O)Oc1cc2oc(=O)cc(C)c2cc1O 2556721 CQGSHLMBMVXGKB-UHFFFAOYSA-N 234.207 1.732 0 40 BDAB C[C@H](NC(=O)CCc1ccco1)[C@H]1CCCO1 40509005 BBJDNGNRILKFAR-CMPLNLGQSA-N 237.299 1.896 0 40 BDAB CC(C)CCNC(=O)[C@H]1COc2ccccc2O1 6325846 ZGBCVNOHCKNIQY-CYBMUJFWSA-N 249.310 1.989 0 40 BDAB CCCCOC(=O)C[C@H](N)C(=O)OCCCC 32149242 MMJGQHYROJTOHX-JTQLQIEISA-N 245.319 1.390 0 40 BDAB NCc1nc(Cc2ccc(Cl)cc2)no1 21042913 GXAIDNMGVJBNJU-UHFFFAOYSA-N 223.663 1.773 0 40 BDAB O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCOCC1 102253429 MOGCMNSTDMXAAC-DCAQKATOSA-N 207.273 1.057 0 40 BDAB O=C(CCn1ccccc1=O)Nc1nccs1 32831006 GJTATVSOZHOOSY-UHFFFAOYSA-N 249.295 1.334 0 40 BDAB Nc1ncc2c(n1)CN(c1ccccc1)C2=O 57355745 RQJDTMDACODXIE-UHFFFAOYSA-N 226.239 1.219 0 40 BDAB CC[C@@H](C)NC(=O)Cc1cn2ccccc2n1 41287739 JALHAKYTSRZZLA-SNVBAGLBSA-N 231.299 1.792 0 40 BDAB C[C@@H]1CCCN(CCNC(=O)c2ccoc2)C1 46879235 CZJUIYSPKQIAEM-LLVKDONJSA-N 236.315 1.741 0 40 BDAB CN(C(=O)CO)[C@@H]1CCCc2ccccc21 21951527 HHQQXWYWKFESLZ-GFCCVEGCSA-N 219.284 1.515 0 40 BDAB in-vitro Cn1cc2c(C(F)(F)F)cc(=O)[nH]c2n1 12397827 ATOOYEKKPSCLJN-UHFFFAOYSA-N 217.150 1.280 0 40 BDAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nccs1 101268552 YZAZRTPOFWTHDJ-FNCVBFRFSA-N 246.291 1.455 0 40 BDAB CN1CNC(=S)N(c2ccccc2)C1 22634136 SEUXPIQMBAKRFT-UHFFFAOYSA-N 207.302 1.228 0 40 BDAB CC[C@@H](CNC(=O)c1ccoc1)N1CCCC1 42498812 NPNZUZVIGFUEFK-LBPRGKRZSA-N 236.315 1.884 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)CC(C)(C)C 42511997 DPGAEULAINRIOP-JTQLQIEISA-N 223.320 1.824 0 40 BDAB CC(C)(C)[C@H](NCC(N)=O)c1cccs1 54417136 AZZGXZVDLXNYOK-SNVBAGLBSA-N 226.345 1.910 0 40 BDAB COC(=O)c1ccccc1O[C@@H]1CCCNC1 42775615 HZTVEKKBFZDCCE-SNVBAGLBSA-N 235.283 1.604 0 40 BDAB O=C(NCc1nnc2ccccn12)C1CCC1 24013644 MYXPDZJMSOHFAG-UHFFFAOYSA-N 230.271 1.146 0 40 BDAB Cc1nc2sccn2c(=O)c1Br 1300064 PIHXLKQYDUVAKL-UHFFFAOYSA-N 245.101 1.827 0 40 BDAB CCCCS(=O)(=O)N1CCCCC1 1609758 XETREXJCXQMRND-UHFFFAOYSA-N 205.323 1.602 0 40 BDAB Nc1cnccc1C(=O)NC1CCCCC1 22073291 PISPJEJVSYAQNP-UHFFFAOYSA-N 219.288 1.726 0 40 BDAB Nc1nc2scc(-c3ccco3)c2c(=O)[nH]1 36222637 MKCBIBDZKFYBPQ-UHFFFAOYSA-N 233.252 1.827 0 40 BDAB C[C@H](C(=O)NCc1cccc(F)c1)n1cncn1 36391434 RPVCONMXYIARKJ-SECBINFHSA-N 248.261 1.295 0 40 BDAB Cc1ccsc1CN(C)C(=O)Cn1cccn1 48300246 BJYUMHQXIVFTAB-UHFFFAOYSA-N 249.339 1.912 0 40 BDAB O=C(NCC(F)(F)F)c1n[nH]c2ccccc12 8230905 CQQOEXJCARQTTN-UHFFFAOYSA-N 243.188 1.855 0 40 BDAB O=C(Nc1cc(F)cc(F)c1)N1CCOCC1 48476180 VYPMJEUIUJAGAH-UHFFFAOYSA-N 242.225 1.829 0 40 BDAB COc1ccc(CN2CCC[C@H](C(=O)O)C2)cc1 3749269 FWJFSBIRBWEAJH-LBPRGKRZSA-N 249.310 1.992 0 40 BDAB C[C@H]1CCc2c(sc3ncn(N)c(=N)c23)C1 4427387 DIYJEVWZYFKICL-LURJTMIESA-N 234.328 1.416 0 40 BDAB CCN(CC)CCNC(=N)NCc1ccccc1 65475363 RQZJKWDYAHWGFR-UHFFFAOYSA-N 248.374 1.642 0 40 BDAB CC[C@@H]1COCCN1C(=O)[C@@H]1CCO[C@@H]1C 92394237 WAWDZHFKNWXIRC-GMTAPVOTSA-N 227.304 1.049 0 40 BDAB Nc1cc(N)nc(S[C@@H]2C=CCCC2)n1 65621838 ZOOHSTMXAGKSCX-SSDOTTSWSA-N 222.317 1.842 0 40 BDAB Cc1ccc(C(=O)Cn2nc(C)sc2=N)cc1 6566272 FDDCFJIHKGBHPB-UHFFFAOYSA-N 247.323 1.924 0 40 BDAB Cn1nc(COCCC(F)(F)F)cc1N 408716978 UHLXAMPCKKWGLK-UHFFFAOYSA-N 223.198 1.471 0 40 BDAB CC(C)C[C@@H](NC(=O)c1cccnc1)C(=O)O 4811379 IKBCYCIJCZFDFM-SNVBAGLBSA-N 236.271 1.311 0 40 BDAB CCCCS(=O)(=O)c1ccc(C(=O)O)cc1 5821635 ZBKOZGCANJUKEY-UHFFFAOYSA-N 242.296 1.959 0 40 BDAB in-vitro O=C1NCCN1[C@@H]1CCCN(Cc2cc[nH]c2)C1 92188883 UALKALZONOLNLJ-GFCCVEGCSA-N 248.330 1.004 0 40 BDAB CC(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 67802891 IRYIEVNNJRRABT-SNVBAGLBSA-N 242.319 1.522 0 40 BDAB COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C 16082755 KLQYKJMMAPSQCP-WCQYABFASA-N 233.311 1.928 0 40 BDAB CCOCCN1CCCC[C@H]1[C@@H](C)O 69875941 LGYDDIZMOMOBJE-MNOVXSKESA-N 201.310 1.258 0 40 BDAB Brc1cnc([C@H]2CCCNC2)nc1 70946905 LUSUBOWVVQUTIJ-ZETCQYMHSA-N 242.120 1.706 0 40 BDAB Cc1ccc(C)c(C(=O)OCC(=O)N(C)C)c1 8924273 ZCGADVPCYQUFOU-UHFFFAOYSA-N 235.283 1.548 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1ccc(C(=O)O)cc1 19267307 IJTOTRUJDDJHPO-LDYMZIIASA-N 233.267 1.657 0 40 BDAB O=C1N(Cc2cccc(F)c2)CC[C@@]12CCNC2 306135512 OTOLNQUCYRAVFX-CQSZACIVSA-N 248.301 1.538 0 40 BDAB O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN1 19518552 BYZCRWPMTZKDIH-VIFPVBQESA-N 247.323 1.987 0 40 BDAB in-vitro CC1CCN(C(=O)CS[C@@H](C)CO)CC1 96430368 XAFCETCVHXMHQF-JTQLQIEISA-N 231.361 1.359 0 40 BDAB Cn1ccnc(Sc2ccncc2)c1=O 97022631 AWCJVTIUKKZZJU-UHFFFAOYSA-N 219.269 1.327 0 40 BDAB Cc1nc(NC(=O)c2scnc2C)n(C)n1 97374362 OZFUOXSDXSYZQH-UHFFFAOYSA-N 237.288 1.141 0 40 BDAB O=C(O)c1ccn(-c2cc(F)c(F)c(F)c2)n1 61119455 DAQZQDJZFNXVTO-UHFFFAOYSA-N 242.156 1.988 0 40 BDAB NC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 77630378 FZYACWFJDZLWMP-JTQLQIEISA-N 224.235 1.278 0 40 BDAB CCO[C@@H]1CCCN(C(=O)[C@@H]2CCC[C@@H]2N)C1 85372806 QQWJPRVNTDSSPR-UTUOFQBUSA-N 240.347 1.141 0 40 BDAB CC(C)(C)[C@H](CCO)NC(=O)c1ccc[nH]1 95993437 FRHRRBZSUJVXMN-JTQLQIEISA-N 224.304 1.542 0 40 BDAB CCOC(=O)[C@H]1CCCC[C@@]12NCCS2 95933049 YALOUAXWOGQLRS-KOLCDFICSA-N 229.345 1.772 0 40 BDAB NC(=O)c1ccc(C(=O)OC2(C3CC3)CC2)cc1 79052322 ZOVNWGZMSOUAJE-UHFFFAOYSA-N 245.278 1.885 0 40 BDAB Cc1nc(COC(=O)CCc2ccco2)n[nH]1 79111362 LSNRYBYBHYKVMV-UHFFFAOYSA-N 235.243 1.382 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@H](CC1=O)C2(C)C 33827576 BVUZNVUMCIWKRM-QPUJVOFHSA-N 209.289 1.470 0 40 BDAB CCCCCCNC(=O)C(=O)N[C@H](C)CC 409260352 PDTCEVSILPTZLP-SNVBAGLBSA-N 228.336 1.598 0 40 BDAB CCCN1C(=O)CCc2cc(OCCN)ccc21 218792215 HNTHVFOLAXYFDF-UHFFFAOYSA-N 248.326 1.713 0 40 BDAB CN(C)c1cccc(C(=O)N2CCC(O)CC2)c1 32732146 TWNDDXKKMLPBJM-UHFFFAOYSA-N 248.326 1.350 0 40 BDAB Cc1cc(C)cc(C(=O)NCCn2cccn2)c1 32610930 WQCDZSCUQRYPOI-UHFFFAOYSA-N 243.310 1.930 0 40 BDAB CC(C)(C)c1ccc(CS(N)(=O)=O)cc1 36948447 KBBTWZQTVGEOKW-UHFFFAOYSA-N 227.329 1.773 0 40 BDAB Cc1cc(N2CCCCC2)nc(NCCN)n1 217507344 FUNUZRKVTZKLBJ-UHFFFAOYSA-N 235.335 1.146 0 40 BDAB CC[C@@H](C)C(=O)N[C@H](C)c1cnn(C)c1 32611265 PGNJXGQEZZHBSP-RKDXNWHRSA-N 209.293 1.643 0 40 BDAB Cc1ccc([C@]2(C(=O)O)C[C@H]2C(=O)O)cc1 39273985 RIDXNPOAOROPNF-JOYOIKCWSA-N 220.224 1.422 0 40 BDAB CCc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1 33435082 BXNQNHTWCBWUHP-DDXVTDLHSA-N 247.294 1.852 0 40 BDAB c1cc([C@H]2CCCN2)nc(N2CCCOCC2)c1 72386869 AWDSQQQTBXJKRJ-GFCCVEGCSA-N 247.342 1.733 0 40 BDAB CC[C@@H](N)[C@@H](C)NC(=O)OC(C)(C)C 72208903 STQXVGTXOOQFKZ-HTQZYQBOSA-N 202.298 1.637 0 40 BDAB Cc1cccc(-c2cnn(C)c2C(N)=O)c1 228945544 MRKYZSRNYIXZSA-UHFFFAOYSA-N 215.256 1.494 0 40 BDAB CCC(=O)Nc1cnc(N2CCCC2)nc1 224245512 XNGIXOHZPDGYBD-UHFFFAOYSA-N 220.276 1.425 0 40 BDAB Cc1ccn2ncc([C@@H]3C[C@H]3C(=O)O)c2c1 96509113 HRDUPTIIXSBRAP-RKDXNWHRSA-N 216.240 1.831 0 40 BDAB OCc1cc(Br)ncc1Cl 90411416 CMIOGGFXVIZECO-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB CCn1cc([C@@H](O)CNCc2ccccc2)cn1 96300606 RTMDUWKNXQWQAN-AWEZNQCLSA-N 245.326 1.726 0 40 BDAB Cc1ccc2c(c1)C(=O)N(C)C1(CCOCC1)N2 98013128 LWISMSLWNYUTGE-UHFFFAOYSA-N 246.310 1.999 0 40 BDAB COc1ncc(Br)cc1NC(C)=O 91352069 QUYRNQHUIOWPCS-UHFFFAOYSA-N 245.076 1.811 0 40 BDAB CCOC(=O)C(=O)OCCc1ccccc1C 95730839 AXJMABQWRUAWMW-UHFFFAOYSA-N 236.267 1.644 0 40 BDAB Cc1ccc2cc(C(=O)N(C)CCO)ccc2n1 97229943 AAQRMVCLXJQAJN-UHFFFAOYSA-N 244.294 1.608 0 40 BDAB Cc1nn(C(F)F)cc1NCc1ccnn1C 256052030 LPIIAOZEKCIYKM-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB C[C@H](N)c1ccc(-c2ccccn2)nc1O 253536010 BYPGXMQCYDGFMX-QMMMGPOBSA-N 215.256 1.869 0 40 BDAB C1CCN2CC[C@H](N[C@@H]3CCN(C4CC4)C3)[C@@H]2C1 61981411 UMGSGAJJBJCECI-SNPRPXQTSA-N 249.402 1.440 0 40 BDAB CCC1(C(=O)N(C)c2cn[nH]c2)CCOCC1 778832477 QVNQSTRQCCGOGS-UHFFFAOYSA-N 237.303 1.579 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H](C1)[C@H]2N 306192454 QOQQKPHJTZRKSK-JGPRNRPPSA-N 240.347 1.981 0 40 BDAB COc1ccc(OC)c(N2C(=O)CCCC2=O)c1 4891093 KHKMUHFUSMMJOO-UHFFFAOYSA-N 249.266 1.747 0 40 BDAB O=Cc1ccc(S(=O)(=O)C(F)(F)F)cc1 2526440 PQZFIZUQWVOSSF-UHFFFAOYSA-N 238.186 1.793 0 40 BDAB in-vitro CC(C)c1ccc([C@H]2NC(=O)NC2=O)cc1 3441697 DZQBERLZHSXCLX-SNVBAGLBSA-N 218.256 1.691 0 40 BDAB CCOC1=C([N+](=O)[O-])[C@@H](c2ccccc2)NC1=O 5106212 DZDITQRFRVZWMF-SECBINFHSA-N 248.238 1.382 0 40 BDAB N=C(N)SCc1nc2ccccc2[nH]1 5286505 AGUUPQKMGYQIAB-UHFFFAOYSA-N 206.274 1.690 0 40 BDAB COCCNC(=S)N1[C@@H](C)CCC[C@@H]1C 13826970 DGZAUHRPXBXTLA-UWVGGRQHSA-N 230.377 1.770 0 40 BDAB COC(=O)[C@@H](C)Oc1cccc(C=O)c1 16082590 XYICAICUHXILNM-MRVPVSSYSA-N 208.213 1.439 0 40 BDAB O=C(Nc1ccc2[nH]c(=O)oc2c1)C(F)(F)F 16431267 RACKAOZGEZEBNB-UHFFFAOYSA-N 246.144 1.622 0 40 BDAB Cc1ccc(C2=Nn3c(n[nH]c3=S)NN2)cc1 16983307 AGOZDTSLTHGXFQ-UHFFFAOYSA-N 246.299 1.389 0 40 BDAB O=C(NC1CCCCC1)[C@@H]1CCCCN1 19410095 ITMQTKJOWDDCDH-NSHDSACASA-N 210.321 1.577 0 40 BDAB COC(=O)[C@@H](C)n1nnc(-c2ccccc2)n1 47819986 BJQYJYUTWGQDNU-MRVPVSSYSA-N 232.243 1.074 0 40 BDAB Cc1csc2c(N3CCN(C)CC3)ncnc12 73388586 UNBVDSJUTMTSFH-UHFFFAOYSA-N 248.355 1.752 0 40 BDAB COc1ccc(F)cc1CN1CCNCC1 20268128 WSVHAGDWEZZIGZ-UHFFFAOYSA-N 224.279 1.240 0 40 BDAB in-vitro NCCCc1nc(-c2cccnc2)no1 20268708 QYKZZFHFOJKDLU-UHFFFAOYSA-N 204.233 1.023 0 40 BDAB COc1ccc(-c2nnc(NC(C)=O)o2)cc1 40359 LRGLWRYJRUAPNX-UHFFFAOYSA-N 233.227 1.704 0 40 BDAB O=c1cc(N2CCC[C@H](O)C2)c2ccccc2o1 17117807 ROYAAQYNIMEBTE-JTQLQIEISA-N 245.278 1.754 0 40 BDAB Cn1nc(-c2cc(F)cc(F)c2)cc1N 2548556 KSTRVVMIEWSJBB-UHFFFAOYSA-N 209.199 1.948 0 40 BDAB in-vitro CCOC(=O)[C@H]1CCCN(CC(F)F)C1 20348967 OABUDWSXAXKABV-QMMMGPOBSA-N 221.247 1.527 0 40 BDAB CCN(CC)C(=O)CC1(O)CCCCC1 1586609 PHOJMPYXHOECOW-UHFFFAOYSA-N 213.321 1.940 0 40 BDAB COC(=O)CC(=O)c1ccc2ccccc2n1 1668092 WVMJXWDBTYBVCH-UHFFFAOYSA-N 229.235 1.981 0 40 BDAB C[C@H]1CSC=[N+]1C[C@H](O)c1ccccc1 1707344 WWIJZDOVCPQYKX-JQWIXIFHSA-N 222.333 1.896 0 40 BDAB CC(=O)OC[C@@H]1COC2(CCCCC2)O1 2041953 CMFIJWZEJGERMK-SNVBAGLBSA-N 214.261 1.625 0 40 BDAB O=C1CC[C@@]23C=C[C@]4(CCC(=O)[C@@H]4[C@H]12)O3 2519521 LXEYRUHNCGAFLD-IWDIQUIJSA-N 204.225 1.022 0 40 BDAB COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1F 6848841 ZJQHIEFMHVCCBN-UHFFFAOYSA-N 236.202 1.923 0 40 BDAB COc1cc(OC)c(CO)cc1Br 8727870 WAHVZRBOTWOZIA-UHFFFAOYSA-N 247.088 1.959 0 40 BDAB CC(=O)O[C@H]1[C@H]2[C@@H]3S[C@H]4[C@H]5CC[C@@H]([C@@H]41)[C@@H]2[C@H]53 104276153 WUYWDGFGKXAKCS-RELYGXKQSA-N 236.336 1.934 0 40 BDAB COc1ccc(C(=O)C2C(=O)CCC2=O)cc1 100675861 IMFOYZMDVNYVDP-UHFFFAOYSA-N 232.235 1.426 0 40 BDAB C[C@H](C(=O)O)N(C)C(=O)c1ccccc1 34583525 MLLWNNCPLXFMTJ-MRVPVSSYSA-N 207.229 1.232 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1N 20157105 VIOFHPZMYHZRRF-NSHDSACASA-N 220.272 1.695 0 40 BDAB CCNc1ccccc1S(=O)(=O)CC 35348479 OZBUTMSQPWOQIV-UHFFFAOYSA-N 213.302 1.912 0 40 BDAB in-vitro CONC(=O)CCOc1ccc(C)c(C)c1 45056099 RAWZHWNMXNPTJV-UHFFFAOYSA-N 223.272 1.750 0 40 BDAB O=C(N[C@@H]1CCCc2occc21)c1cnccn1 12972813 KBLDYGDTMVRMOF-SNVBAGLBSA-N 243.266 1.877 0 40 BDAB Cc1nccc(C(=O)Nc2ccccc2O)n1 48609205 UZZGKJGDPCANIZ-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1C(=O)O 82164169 JTMAFJQIPKPNFJ-BQBZGAKWSA-N 215.249 1.374 0 40 BDAB O=c1[nH]ncc(N2C[C@H]3CCC[C@H]3C2)c1Cl 89761996 KZFLRLSWBZWJHY-OCAPTIKFSA-N 239.706 1.660 0 40 BDAB C[C@@H]1CCCN(c2ncc(C=O)cn2)C1 6681903 YGWJFOFMSYFRAC-SECBINFHSA-N 205.261 1.525 0 40 BDAB Cc1ccccc1CN1CCNC[C@@H]1CCO 66275276 KWLLBRCNHUROAW-AWEZNQCLSA-N 234.343 1.151 0 40 BDAB CC(=O)c1cccc(OCCN(C)C)c1 19514720 XHHBWAMNZNCRKG-UHFFFAOYSA-N 207.273 1.830 0 40 BDAB in-vitro CCN(CC(N)=O)Cc1ccc(Cl)s1 15305262 SYISXJDCMMHUMT-UHFFFAOYSA-N 232.736 1.709 0 40 BDAB CCCNC(=O)[C@@H](C)Sc1nnc(C)s1 7776680 BJEXSCXWCKGIPU-ZCFIWIBFSA-N 245.373 1.853 0 40 BDAB NC(=S)Cc1cccc(CN2CCCC2=O)c1 68592276 BRYKWPLMCYGSTI-UHFFFAOYSA-N 248.351 1.638 0 40 BDAB Cc1c(CNC2Cc3ccccc3C2)cnn1C 90887738 GFHPQKSOOQEVHM-UHFFFAOYSA-N 241.338 1.986 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 16642643 XEBKEYJYJHXRMW-SECBINFHSA-N 220.272 1.247 0 40 BDAB Cn1cc([C@H]2CCCN2C(=O)[C@@H]2CCCO2)cn1 71797026 MCUBHVBHUJKTRC-NEPJUHHUSA-N 249.314 1.263 0 40 BDAB O=Cc1c(Br)cnn1C1CC1 75844302 XZHHSVUASNWFLB-UHFFFAOYSA-N 215.050 1.793 0 40 BDAB O=C(O)c1cccc(Cn2ccnn2)c1 72226081 UVKYSMHAIYTTLE-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB O=C(Nc1cnccn1)[C@@H]1C[C@H]1c1cccnc1 97146315 UOGHBXZNYZZWFK-WDEREUQCSA-N 240.266 1.614 0 40 BDAB CC(C)c1ccn(CC(=O)NC2CC2)n1 84630663 QYVLCPUMYVDTDG-UHFFFAOYSA-N 207.277 1.285 0 40 BDAB CC1(C)OC[C@@H](COC(=O)C2CCCC2)O1 95450751 QSRCXKOSJTXLCH-SNVBAGLBSA-N 228.288 1.871 0 40 BDAB COC(=O)c1cccc2[nH]c(=O)ccc12 39238713 YOMAQGQZZWDMGK-UHFFFAOYSA-N 203.197 1.315 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccccc1CN 26896325 VIVKLDMTZODPPY-LBPRGKRZSA-N 234.299 1.287 0 40 BDAB Cc1cc(Cn2ncc3ccccc3c2=O)on1 30501863 PTKHRHLATKRWCM-UHFFFAOYSA-N 241.250 1.741 0 40 BDAB O=c1cc(CO)[nH]cc1OCc1ccc(F)cc1 36262149 KBCKMYDYEZUCHJ-UHFFFAOYSA-N 249.241 1.585 0 40 BDAB CO[C@H]1CN[C@@H](c2nc3ccccc3n2C)C1 36895870 IQGFSCUPFDVPHW-MWLCHTKSSA-N 231.299 1.623 0 40 BDAB O=C(O)C(F)(F)[S@](=O)c1ccco1 217574138 XAOSXYODSNGVLM-CYBMUJFWSA-N 210.157 1.065 0 40 BDAB CCOC(=O)C[C@@](C)(N)c1ccc(OC)cc1 72210263 XVUZMMKWXVKLIL-CYBMUJFWSA-N 237.299 1.822 0 40 BDAB CNc1n[nH]c(N)c1NC(=O)c1ccccc1 35671215 GCKQBJCRCUHBPQ-UHFFFAOYSA-N 231.259 1.286 0 40 BDAB CC(C)N(Cc1cncs1)C(=O)[C@H](C)N 79422165 LKWOKFLGPWFAEA-QMMMGPOBSA-N 227.333 1.227 0 40 BDAB CCc1ccc(OC[C@@H](O)CNC2CC2)cc1 33465445 XWLISOBDWQSHQO-ZDUSSCGKSA-N 235.327 1.741 0 40 BDAB C[C@H]1CCCCN1C(=O)CCn1ccccc1=O 40512651 MRGDECXDQRLLCJ-LBPRGKRZSA-N 248.326 1.639 0 40 BDAB CC(C)C(=O)N1CCC[C@H](Cc2ncccn2)C1 72361264 IOWNNRXHQYXSMD-GFCCVEGCSA-N 247.342 1.914 0 40 BDAB CCOC(=O)c1cn[nH]c1-c1ccncc1 40435067 HDEPJTMJSWNRPC-UHFFFAOYSA-N 217.228 1.648 0 40 BDAB CCC(=O)NCCCN1CCC[C@H](C)C1 46959892 DOJBJNNNMVSMSP-NSHDSACASA-N 212.337 1.635 0 40 BDAB CCCOC(=O)[C@@H](C)NC(=O)c1cccs1 33945512 SOLXZRSFCUPGRO-MRVPVSSYSA-N 241.312 1.820 0 40 BDAB CCNC(=O)Cn1ccc(=O)c2ccccc21 49398967 QJIZTZIEGGAHCQ-UHFFFAOYSA-N 230.267 1.138 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1 45952260 GXIZDMZCMPEBMZ-NSHDSACASA-N 247.294 1.829 0 40 BDAB O=C(O)C[C@@H](C(=O)O)c1ccc2c(c1)OCO2 41279697 ZIRWLKGPGSMWRY-SSDOTTSWSA-N 238.195 1.058 0 40 BDAB NCC1([C@H](O)c2cccc(F)c2)CCOCC1 85395856 CLIHHDMJTLSWAH-GFCCVEGCSA-N 239.290 1.615 0 40 BDAB COC(=O)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C 98025457 LVSNFSRSQZFNPY-DTWKUNHWSA-N 243.303 1.853 0 40 BDAB O=C(CO)NC(c1ccccc1)c1ccccc1 96194450 YDDRDXNQNOCFJF-UHFFFAOYSA-N 241.290 1.885 0 40 BDAB CC(C)NC(=O)CN(C)c1ccncc1Cl 96454007 KJCLNXCZTBWNFP-UHFFFAOYSA-N 241.722 1.696 0 40 BDAB CC(=O)N1CCC(OC[C@@H]2CCCCO2)CC1 95408780 IQGNBJIWNJNLRX-ZDUSSCGKSA-N 241.331 1.583 0 40 BDAB Cc1cc(Cl)cc2c1N(C)C(=O)C2=O 95929482 XGXWFTPVQXNCKH-UHFFFAOYSA-N 209.632 1.808 0 40 BDAB COC(=O)c1cc(F)ccc1N1CCOCC1 90513242 LONVZHSFEFHYQY-UHFFFAOYSA-N 239.246 1.449 0 40 BDAB Fc1ccc(CN[C@@H]2CCCNC2)cc1 95067831 YQBRLJWIIUWSJF-GFCCVEGCSA-N 208.280 1.667 0 40 BDAB Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCN2C)n1 257230058 GAPJDKQGKXOAEL-GFCCVEGCSA-N 243.314 1.942 0 40 BDAB Cc1nn(C)cc1C(=O)CC(=O)C(F)(F)F 100497229 YOUQVUDXGZRPNP-UHFFFAOYSA-N 234.177 1.433 0 40 BDAB COc1ccc(-c2nnc3n2CCNC3)cc1 53709762 OVUQHVVLSLAWPR-UHFFFAOYSA-N 230.271 1.057 0 40 BDAB CC1(CC(F)F)CN(c2ncccn2)C1 645337870 OPBQLDUWFVKBSJ-UHFFFAOYSA-N 213.231 1.958 0 40 BDAB c1cn2c(n1)N(Cc1nc3c(o1)CCCC3)CC2 931517410 GBFDHSKSCNRHHF-UHFFFAOYSA-N 244.298 1.770 0 40 BDAB Cc1cccc(-n2cc(CN)nn2)c1C 50224098 YXJRNGMQDOMUOC-UHFFFAOYSA-N 202.261 1.343 0 40 BDAB COC(=O)c1nc(Cl)c2ccncc2n1 64033650 ZYOTXZCWBGAGRH-UHFFFAOYSA-N 223.619 1.465 0 40 BDAB in-vitro Oc1nnc(-c2cccc3ncccc23)o1 70030478 COBGBULDWJGQJN-UHFFFAOYSA-N 213.196 1.990 0 40 BDAB O=C(O)c1c(Br)ccc(O)c1F 75926703 LJTRQPMMGRNXFF-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB Cc1nnc(CNC(=O)c2ccccc2)o1 41133858 MGCFARBKLWGNQD-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB CCS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 118618855 AOQXLDOPPUFBCD-UHFFFAOYSA-N 233.220 1.528 0 40 BDAB C=CC(=O)N(C)C[C@H]1COc2ccccc2O1 36334791 CVFDTFUFJUOLIS-JTQLQIEISA-N 233.267 1.471 0 40 BDAB O=C1NC(=O)/C(=C\c2cccc(Cl)c2)N1 12341748 GUYDWDPNOQVEJB-VMPITWQZSA-N 222.631 1.520 0 40 BDAB C[C@H](c1ccccc1F)n1cc(C(=O)O)nn1 14628918 PKJXWPJKBOTMML-SSDOTTSWSA-N 235.218 1.725 0 40 BDAB O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1CCO 16082775 PTUSESQIGBGKTB-STQMWFEESA-N 249.310 1.202 0 40 BDAB O=C(Nc1ccccc1)Nc1nc(O)cc(=O)[nH]1 16489669 DXUGDAPXVWHSFL-UHFFFAOYSA-N 246.226 1.120 0 40 BDAB CC(=O)N[C@H](Cc1cc(F)cc(F)c1)C(=O)O 16696767 WAJHNNVGLZYPIO-SNVBAGLBSA-N 243.209 1.097 0 40 BDAB COC[C@H](O)CN(C)[C@H]1CC[C@@H](SC)C1 247832799 IADSUFVQROEZEH-HBNTYKKESA-N 233.377 1.210 0 40 BDAB O=C(C1CCOCC1)N1[C@H]2CC[C@H]1CC(F)C2 1775995901 MQEKZMNGBDNDJB-RYUDHWBXSA-N 241.306 1.905 0 40 BDAB Cc1nn(Cc2ccccn2)c(=O)n1C(C)C 585651816 SXIHBAPBGVMHGL-UHFFFAOYSA-N 232.287 1.377 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)N2CCOCC2)C1 12410440 URLDSTLOSXGFNT-PHIMTYICSA-N 226.320 1.417 0 40 BDAB CN1C(=O)[C@](C)(C(=O)O)Sc2ccccc21 32500681 CNNINDFYZIMGFO-LLVKDONJSA-N 237.280 1.598 0 40 BDAB CCc1ccc(C(=O)N[C@H](C)COC)o1 40082081 RVMGNLNQNJKJDC-MRVPVSSYSA-N 211.261 1.607 0 40 BDAB Oc1nncc2cn(-c3ccc(F)cc3)nc12 20272336 MEHKOAKSRJBPGM-UHFFFAOYSA-N 230.202 1.660 0 40 BDAB C[C@H]1CCCN(c2cc(=O)n3ccccc3n2)C1 10973378 OELYBOQTBOAKJV-NSHDSACASA-N 243.310 1.931 0 40 BDAB CCOC(=O)c1cnc2c3c(noc13)CCC2 1587052 MAGRQNTZWGCCNB-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB CCOC(=O)[C@]1([C@H](C)CC(C)=O)CCCC1=O 1714663 RZWROTDARPJDJV-RNCFNFMXSA-N 240.299 1.904 0 40 BDAB CCCC/C=C(\C)C1(C)C(=O)NC(=O)NC1=O 1714816 COHXZXCRMADMTH-BQYQJAHWSA-N 238.287 1.495 0 40 BDAB CCn1c(SC)nc2c(c1=O)SCC2 4339327 AXSRPWPZOMDKCE-UHFFFAOYSA-N 228.342 1.633 0 40 BDAB CCc1ccc2c(c1)[C@H](NC(C)=O)C(=O)N2C 210605 IXWDLVDNSVVFGE-LBPRGKRZSA-N 232.283 1.403 0 40 BDAB COc1nccn(-c2ccc(C)c(C)c2)c1=O 4484032 UQSHTEUABPEIBW-UHFFFAOYSA-N 230.267 1.858 0 40 BDAB O=c1c2cccnc2nc(O)n1Cc1ccco1 6739370 RFVQBOCGPMDWMD-UHFFFAOYSA-N 243.222 1.138 0 40 BDAB CC(=O)O[C@@H]1C(=O)N(C)c2ccccc21 384468 ZTFAMSNLBNNZTN-JTQLQIEISA-N 205.213 1.267 0 40 BDAB CC1=NCC(=O)Nc2cc3c(cc21)OCCO3 369301 CJUPNRDGJLFOEL-UHFFFAOYSA-N 232.239 1.219 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)NC1CC1 102305769 PERJKJHKEBXEKD-YIKMNZTOSA-N 223.272 1.012 0 40 BDAB CCOCCCNC(=O)c1n[nH]cc1Cl 28230632 WPFPJPKYSOQNRY-UHFFFAOYSA-N 231.683 1.220 0 40 BDAB O=C(NCCc1ccccc1)c1ccc(=O)oc1 521701 HJONGOISUBFXTA-UHFFFAOYSA-N 243.262 1.612 0 40 BDAB COC(=O)[C@@H]1Sc2nc3ccccc3n2C1=O 510073 BAGLRHBAYYNHKS-MRVPVSSYSA-N 248.263 1.324 0 40 BDAB CCCn1nccc1CNCc1ccn(CC)n1 20349828 CJGWFUKKTZQQPY-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB CCc1cc(C(N)=O)c(NC(C)=O)s1 28225966 ROSBKRKTESFJRD-UHFFFAOYSA-N 212.274 1.368 0 40 BDAB Cc1cc(C(=O)N[C@H](C)Cc2ccco2)no1 42381743 VDPUCWFDTFNHMU-MRVPVSSYSA-N 234.255 1.937 0 40 BDAB CCOC(Cn1cc(Cl)cn1)OCC 12394132 DKMQTCOFRGHZOW-UHFFFAOYSA-N 218.684 1.936 0 40 BDAB in-vitro CCCCCn1c(=S)[nH]cc(C(=O)O)c1=O 20156315 JDHLUMUKJAXHEM-UHFFFAOYSA-N 242.300 1.794 0 40 BDAB CCc1ccccc1N[C@H]1C=CS(=O)(=O)C1 1252251 TVQUNGCEFUUJGM-NSHDSACASA-N 237.324 1.972 0 40 BDAB CCN(CC)C(=O)[C@H]1[C@H](C(=O)O)C1(C)C 34926442 SVBVVSCJEKVQRD-HTQZYQBOSA-N 213.277 1.212 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1ccc(F)cc1F 24952151 XKUCPXIRZNPZEI-ZETCQYMHSA-N 228.242 1.270 0 40 BDAB Cc1ccc(OCc2nnc(N)o2)cc1C 26472972 MIGRDLOWDNRTJG-UHFFFAOYSA-N 219.244 1.848 0 40 BDAB CNC(=O)c1snnc1-c1ccccc1 4060809 JWZDFTGTHXYIRY-UHFFFAOYSA-N 219.269 1.565 0 40 BDAB Cn1cc(-c2noc(-c3ccco3)n2)ccc1=O 65196443 GSPXFYRZMWWORS-UHFFFAOYSA-N 243.222 1.695 0 40 BDAB Cc1cc(C(N)=O)c(C)n1CCCn1ccnc1 6295197 MFBPSLQQZYRDOY-UHFFFAOYSA-N 246.314 1.491 0 40 BDAB Cc1ccccc1[C@@H]1CCN(CCC(N)=O)C1 69444445 CTXFRDJOVLUZHU-GFCCVEGCSA-N 232.327 1.660 0 40 BDAB OCCSc1ccc2c(c1)OCCCO2 69434134 STGXLGOBGWBWCQ-UHFFFAOYSA-N 226.297 1.932 0 40 BDAB CCc1ccc(CNC[C@@H]2CN(C)CCO2)cc1 69741167 QJVPENUHEVHNJC-OAHLLOKOSA-N 248.370 1.669 0 40 BDAB NC1CCN(C(=O)CCc2ccccc2)CC1 19255429 REOFQLMBFWIVGR-UHFFFAOYSA-N 232.327 1.569 0 40 BDAB in-vitro Cc1nc(C(C)(C)NC(=O)CCN)sc1C 83907913 BJBSNLXQOKHFPH-UHFFFAOYSA-N 241.360 1.460 0 40 BDAB O=C(O)[C@@H]1NCC[C@H]1c1ccc(Cl)cc1 84016682 LNGZYRIUCRXHCD-VHSXEESVSA-N 225.675 1.870 0 40 BDAB CC(C)=CCN(C)C1CCS(=O)(=O)CC1 79469904 VIWCDXNIVFDDRA-UHFFFAOYSA-N 231.361 1.462 0 40 BDAB O=C(COc1cc(F)ccc1F)N1CCCC1 95350226 XNPRXYHPTSNLHR-UHFFFAOYSA-N 241.237 1.966 0 40 BDAB O=C(OCC[C@@H]1CCCO1)C1SCCS1 95456283 RJBGHODEFHCBLU-QMMMGPOBSA-N 248.369 1.905 0 40 BDAB C[C@@H](CO)NC(=O)C(C)(C)c1ccc(F)cc1 95429802 UFMYHUTZKMHPRR-VIFPVBQESA-N 239.290 1.600 0 40 BDAB CC(C)(CC(=O)N1CC[C@H](O)C1)c1ccccc1 98018536 HXBZYRWWBWUWBJ-ZDUSSCGKSA-N 247.338 1.948 0 40 BDAB CCOC(=O)c1cnc2scc(C)n12 95802951 ZSOWNWNGJJRCIA-UHFFFAOYSA-N 210.258 1.881 0 40 BDAB in-vitro O=C(O)c1nc(-c2ccccc2)ns1 74187032 ALLQWDLQIJYVAH-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB CN(C)C(=O)CNC1(c2ccccc2F)CC1 95985302 QGLAYTDGFGYJPN-UHFFFAOYSA-N 236.290 1.493 0 40 BDAB CC[C@H](C)NC(=O)c1cnn(C(C)C)c1N 179456527 YZRDKLGVZLWNCI-QMMMGPOBSA-N 224.308 1.575 0 40 BDAB Cn1nccc1CNCc1cccs1 20351271 TXLIQAZFTWRFOS-UHFFFAOYSA-N 207.302 1.771 0 40 BDAB CN(C)C(=O)CNC(=O)c1cccc(Cl)c1 33026254 WHTGEXLJUBMJCL-UHFFFAOYSA-N 240.690 1.158 0 40 BDAB C[C@@H]1CNCCN1Cc1ccccc1C(=O)O 39952805 DXVPRNVFYPAMNF-SNVBAGLBSA-N 234.299 1.179 0 40 BDAB CCCn1nc(C)cc1NC(=O)CCC(=O)O 32508850 OXUHHQHHFPSAKM-UHFFFAOYSA-N 239.275 1.405 0 40 BDAB CCN(CC)[C@@H](c1ccccc1)[C@H](CN)CO 72210338 FYOOYRIPBTWIDE-KGLIPLIRSA-N 236.359 1.637 0 40 BDAB CCNS(=O)(=O)c1c(F)cccc1F 37022065 REEUNNQDFWEDST-UHFFFAOYSA-N 221.228 1.263 0 40 BDAB OC[C@@H](c1ccncc1)N1CCCCC1 70453192 ZQXFJONVNAPASU-LBPRGKRZSA-N 206.289 1.601 0 40 BDAB O=C(O)[C@H]1CCCN(c2ncc(Cl)cn2)C1 72203013 CGIGXFWDPDACMC-ZETCQYMHSA-N 241.678 1.431 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccc(=O)[nH]c1 72212249 FJYYOTIXVMGBJM-SNVBAGLBSA-N 206.245 1.058 0 40 BDAB C[C@@H]1CN(CCc2ccccc2)CCO1 32865549 WDUQGOGIZOJVJL-GFCCVEGCSA-N 205.301 1.950 0 40 BDAB CCOC(=O)CC(=O)C[C@@H](O)c1ccccc1 36467923 RWMIZRRUNPQFSQ-GFCCVEGCSA-N 236.267 1.632 0 40 BDAB C[C@H](N)C(=O)NCc1nccc2ccccc12 79422194 SLPKCLHEDDVZLB-VIFPVBQESA-N 229.283 1.198 0 40 BDAB O=C(O)[C@H]1OCCO[C@H]1c1ccc(F)cc1 217698377 LHYUQLRLUIVKFR-UWVGGRQHSA-N 226.203 1.367 0 40 BDAB CCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@H]2OC 40935061 XJEUNELMMQEXLN-IPSKPHQWSA-N 238.283 1.694 0 40 BDAB biogenic,in-vitro CC(C)N(C)C[C@H]1CCCCN1C(=O)[C@H](C)N 79419441 KAQCAABGQLDDHF-NWDGAFQWSA-N 241.379 1.055 0 40 BDAB COc1cccc2c1[C@@H](C(=O)O)CCO2 75068862 IWTNWSQVAJJISZ-ZETCQYMHSA-N 208.213 1.646 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@@H]1c1ccccc1 196566609 QCBBUJYRYTXIOP-QWRGUYRKSA-N 218.300 1.696 0 40 BDAB O=C1c2ccccc2CN1[C@@H]1CCCNC1 84232590 ZYCVDGADEULRSM-LLVKDONJSA-N 216.284 1.394 0 40 BDAB CCCCc1ncc(CCC(=O)O)c(=O)[nH]1 223442289 XUUOGZDBYJFNNJ-UHFFFAOYSA-N 224.260 1.130 0 40 BDAB CC[C@@H](C)c1nnc(CSCC(=O)O)o1 223766050 CTENMJYFGAFINR-ZCFIWIBFSA-N 230.289 1.901 0 40 BDAB Cc1nnc(N2CC[C@@](C)(C(=O)O)C2)s1 83583412 ZUXUEECFWNKYMK-SECBINFHSA-N 227.289 1.148 0 40 BDAB CO[C@H](C)CNC(=O)N[C@H](C)C1CCC1 225512472 POFWCIXQGAWOTM-RKDXNWHRSA-N 214.309 1.509 0 40 BDAB Cc1cc(CNC(=O)COc2ccccc2)no1 48985312 NLHOODSYYWBELM-UHFFFAOYSA-N 246.266 1.678 0 40 BDAB O=C(CCN[C@H]1CCCNC1)c1ccccc1 43220487 NXJWMQUCLPZTME-ZDUSSCGKSA-N 232.327 1.601 0 40 BDAB N[C@H](c1ccccc1)c1ccc(=O)[nH]c1 45815038 FJAYFIQHIXJDKQ-GFCCVEGCSA-N 200.241 1.423 0 40 BDAB COCC(=O)Nc1ccc(N)c(Cl)c1 96223193 BMJMUTANBZVNQK-UHFFFAOYSA-N 214.652 1.507 0 40 BDAB Fc1cccc(N[C@@H]2CO[C@@]3(CCNC3)C2)c1 96220030 LXCJXVRSQHKXCM-STQMWFEESA-N 236.290 1.759 0 40 BDAB CCCCN1CCN(CC[C@H](N)C(C)C)CC1 96523822 BZVAWLABGDCPDD-AWEZNQCLSA-N 241.423 1.778 0 40 BDAB Cc1csc(COC(=O)C2CCOCC2)n1 96442930 HMNHGSGFNGQPHI-UHFFFAOYSA-N 241.312 1.921 0 40 BDAB COC1(CNC(=O)N[C@H]2CCO[C@@H]2C)CCC1 97235932 UDTNVBIHJUODNK-ZJUUUORDSA-N 242.319 1.032 0 40 BDAB Cc1nc([C@H](N)c2ccc(F)cc2)nn1C 95533372 FHDAQDDEULFJNN-SNVBAGLBSA-N 220.251 1.311 0 40 BDAB C[C@H](C(=O)N1CCC(F)(F)C1)n1cccn1 336574758 LPTKKCAAZVPQPD-MRVPVSSYSA-N 229.230 1.312 0 40 BDAB N[C@H]1CCCN(c2ncnc3c2CCCC3)C1 94872438 OHOJUODTRTYTES-JTQLQIEISA-N 232.331 1.283 0 40 BDAB c1c2c(nn1C1CCOCC1)C[C@H]1CC[C@@H]2N1 96510257 MHOCOXZBRWOYKQ-SKDRFNHKSA-N 233.315 1.584 0 40 BDAB CN(C)[C@@H](CNc1ncnc2[nH]cnc12)C1CC1 91481996 HVPRVZNZSYOHQN-VIFPVBQESA-N 246.318 1.105 0 40 BDAB O=C(Nc1ccc(F)cn1)NC1CCOCC1 181858052 MHXDYNDYKJFFGN-UHFFFAOYSA-N 239.250 1.521 0 40 BDAB CC(C)(C)C(=O)N1C(=N)O[C@@H]2CSC[C@@H]21 257252946 JWWJVBHRVHIJSG-NKWVEPMBSA-N 228.317 1.310 0 40 BDAB CC(C)(C)OC(=O)NCCC1(O)CCNCC1 147211173 HCRMFOSFQXTRGI-UHFFFAOYSA-N 244.335 1.016 0 40 BDAB C[C@@H](NC(=O)[C@@]12CCC[C@@H]1C2)c1ncn(C)n1 935536418 VTAPOHPVHAHVEX-KBVBSXBZSA-N 234.303 1.183 0 40 BDAB C[C@H](C(=O)NC(C)(C)C)N1CCSCC1 47988741 UGUNCEKKQLKYLA-SECBINFHSA-N 230.377 1.338 0 40 BDAB CNC(=S)NC[C@@H](OC)c1ccccc1 95947964 LCDZQYCOSRBKJM-SNVBAGLBSA-N 224.329 1.468 0 40 BDAB CC(=O)OCc1ccc(OC(C)=O)cn1 12875754 DRNSHBVPGCBAGO-UHFFFAOYSA-N 209.201 1.070 0 40 BDAB O=C(O)[C@@H]1[C@@H](C(=O)N2CCCC2)[C@H]2CC[C@@H]1C2 13119490 YLFMXKNMYTYVQE-VLEAKVRGSA-N 237.299 1.356 0 40 BDAB O=C(Nc1cccc(Cl)c1)[C@@H]1CSCN1 19442440 DLJURMRCIDFVED-VIFPVBQESA-N 242.731 1.941 0 40 BDAB CC[C@@H]1N[C@@H]1CCOC(=O)c1ccccc1 169804297 XNQACXQKUXBMHZ-NWDGAFQWSA-N 219.284 1.984 0 40 BDAB CCCc1noc(CSc2ncn[nH]2)n1 22611049 NAFFMCKUMKZGOZ-UHFFFAOYSA-N 225.277 1.433 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@H]1CO 953118751 ITSSYHMMJUHDDK-OPRDCNLKSA-N 227.304 1.624 0 40 BDAB OCCN1CCCC[C@H]1c1cccnc1 35452 IYQAULQBUDUAMP-LBPRGKRZSA-N 206.289 1.601 0 40 BDAB biogenic,in-vitro CCOC(=O)Cc1ccnc(Br)c1 59551931 KGYMYPADDXSRAE-UHFFFAOYSA-N 244.088 1.950 0 40 BDAB in-vitro O=CNc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 8417971 SRPSAJDRJZZUBJ-UHFFFAOYSA-N 246.270 1.025 0 40 BDAB O=C(NC1CCCCC1)c1ccc[nH]c1=O 8749433 UWLLRILMCCQTKT-UHFFFAOYSA-N 220.272 1.437 0 40 BDAB O=C(Nc1cn[nH]c1)c1n[nH]c2ccccc12 35237825 SPGQYLBPHGRGJK-UHFFFAOYSA-N 227.227 1.538 0 40 BDAB CC[C@@H](C)NS(=O)(=O)N1CCCC[C@@H]1C 69378688 QNVLCBYXTGKHKO-ZJUUUORDSA-N 234.365 1.494 0 40 BDAB Cc1ccc(-c2cnnc(N)n2)cc1C 36722191 PYUINXLDECWNGA-UHFFFAOYSA-N 200.245 1.738 0 40 BDAB in-vitro COC(=O)[C@H]1O[C@]1(C)c1ccc(F)cc1 59442572 KHPCEUGWWDWHKM-MWLCHTKSSA-N 210.204 1.613 0 40 BDAB CCSc1nnc(NC(=O)OC)s1 995905 SSCYIPXZAWJONZ-UHFFFAOYSA-N 219.291 1.828 0 40 BDAB C[C@H]1CCOn2c1nc1ccccc1c2=O 1566749 RAZVUHLVEUTMIK-QMMMGPOBSA-N 216.240 1.332 0 40 BDAB CN1C(=O)O[C@@H](c2ccc(Cl)cc2)C1=O 1581610 VDEYLFZVSFZWHH-QMMMGPOBSA-N 225.631 1.990 0 40 BDAB NC1CCN(c2ccccc2C(=O)O)CC1 50913202 CUZXWCLPDZJMRY-UHFFFAOYSA-N 220.272 1.312 0 40 BDAB CC(C)CNC(=O)C(=O)N[C@@H](C)c1ccccc1 3072960 SKSWATLKVUUKNX-NSHDSACASA-N 248.326 1.636 0 40 BDAB COc1ccc(-n2nnnc2/C=C/N(C)C)cc1 55112159 BLJHZKUBNIHGJT-CMDGGOBGSA-N 245.286 1.203 0 40 BDAB CC1=NN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1 101825854 SEQCDNYWGLSVOC-JTQLQIEISA-N 231.255 1.089 0 40 BDAB CC(C)(C)C(=O)N[C@@H]1C(=O)Nc2ccccc21 102216952 UENCGZRYFUMJTB-JTQLQIEISA-N 232.283 1.842 0 40 BDAB CCc1ccc(C(=O)Nc2nncs2)o1 32824717 DBYSQLYIRQFLEE-UHFFFAOYSA-N 223.257 1.946 0 40 BDAB CC(C)(C)CNCC1CCN(CCO)CC1 69590064 RXNIHOYMCVPTCU-UHFFFAOYSA-N 228.380 1.326 0 40 BDAB O=C(O)CCOc1ccc(F)c(F)c1 22147301 QLCCVQPPVLGIKS-UHFFFAOYSA-N 202.156 1.818 0 40 BDAB CCn1nc(C)cc1NC(=O)[C@@H]1CCCO1 28305695 UNSOZZYNMSGFPN-VIFPVBQESA-N 223.276 1.329 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(OCC(N)=O)cc1 23100488 DYCPSVUPUCIGLZ-GZMMTYOYSA-N 248.282 1.145 0 40 BDAB COC(=O)c1ccc(Br)nc1F 47202540 WIAHSPVJCVQDHE-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB O=C1CNC(=S)N1C1CCCCCC1 8554348 ARZACXDVVFUVMX-UHFFFAOYSA-N 212.318 1.426 0 40 BDAB in-vitro CCCC[C@H](Nc1ccnc(C)n1)C(=O)O 54935183 LEZNSAYTNYUYKR-VIFPVBQESA-N 223.276 1.840 0 40 BDAB O=C(O)[C@@H]1Oc2ccc(F)cc2-c2[nH]ncc21 57348925 PXZVQTVGLHYHKK-SNVBAGLBSA-N 234.186 1.734 0 40 BDAB CN(C)C(=O)CN1CC[C@H](c2ccccc2)C1 69697653 LVLCJAQKJKGTEB-ZDUSSCGKSA-N 232.327 1.564 0 40 BDAB c1csc(CNCc2nccs2)n1 82394344 VJBSKKOPGGWDSL-UHFFFAOYSA-N 211.315 1.889 0 40 BDAB COC(=O)[C@H](C)CP(=O)(OC)OC 1578266 QSPKRLCEDDVQBT-ZCFIWIBFSA-N 210.166 1.281 0 40 BDAB N[C@H](Cc1c(Cl)cncc1Cl)C(=O)O 44286891 XYGFNZMYCXHXHU-SSDOTTSWSA-N 235.070 1.343 0 40 BDAB CCC(C)(C)NC(=O)c1cnn2cccnc12 44249388 ISZDTBSKMQIPCT-UHFFFAOYSA-N 232.287 1.648 0 40 BDAB CC[C@@H](C)NC(=O)c1cnn2cccnc12 44595791 YWTVWHGHDWJBES-MRVPVSSYSA-N 218.260 1.258 0 40 BDAB CC(C)Nc1ncc(CNCCCCO)cn1 62717656 LMERYPRXUADBAQ-UHFFFAOYSA-N 238.335 1.159 0 40 BDAB NCC(=O)N(CC1CCCCC1)C1CC1 37817809 SVACPFPVCHETDV-UHFFFAOYSA-N 210.321 1.516 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1ccccc1F 37989330 AUNQGWSHWAUHAW-JTQLQIEISA-N 247.273 1.841 0 40 BDAB COC(=O)C1=C(C(=O)OC)C2CCC1CC2 4127790 SBGADIBEKYCDKD-UHFFFAOYSA-N 224.256 1.449 0 40 BDAB NC(=O)[C@H]1CCCCN1CCCc1ccccc1 65562331 WDDGVEWKHYFYMD-CQSZACIVSA-N 246.354 1.959 0 40 BDAB O=C(O)c1cnn(C[C@@H]2CCCCO2)c1 68954948 GULMLEBYAPGFCC-VIFPVBQESA-N 210.233 1.150 0 40 BDAB COc1ccccc1C1=NO[C@@](C)(C(=O)O)C1 4512127 RZPURKNJWQOWGU-GFCCVEGCSA-N 235.239 1.663 0 40 BDAB CN1CCC(N2CCC(CCN)CC2)CC1 69729517 QWBGPJUTFIXFPE-UHFFFAOYSA-N 225.380 1.141 0 40 BDAB in-vitro O=C(O)CNC(=O)CCC1CCCCC1 19389296 NNWUKOVZZJCHAM-UHFFFAOYSA-N 213.277 1.548 0 40 BDAB CN(Cc1ccco1)[C@@H](C(N)=O)c1ccccc1 96795032 OOXRZNOZAXXDQF-CYBMUJFWSA-N 244.294 1.938 0 40 BDAB Cc1ccsc1CN[C@@H]1CCS(=O)(=O)C1 19772602 NEVTUOXMXBKTFQ-SECBINFHSA-N 245.369 1.333 0 40 BDAB CCc1nc(CNC(=O)[C@@H]2C[C@@H]2C)cs1 71886497 CZYPSOOAYABBKL-IONNQARKSA-N 224.329 1.978 0 40 BDAB CNC(=O)c1cnc(OCC2CC2)c(Cl)c1 97107144 BYXORSDBPPZMNT-UHFFFAOYSA-N 240.690 1.883 0 40 BDAB CNC(=O)Cc1noc(-c2cccc(O)c2C)n1 97101842 ZOBPFGHARWQVHL-UHFFFAOYSA-N 247.254 1.039 0 40 BDAB CC(C)C[C@@H](NCC(N)=O)c1cccs1 97373827 JFNVKUSOCULDQI-SECBINFHSA-N 226.345 1.910 0 40 BDAB Cc1ccc([C@@H](C)[C@H](O)C(=O)NC(C)C)cc1 95406683 HMAWEVFGBHZJCL-YPMHNXCESA-N 235.327 1.984 0 40 BDAB Cn1cc(-c2nc([C@@H]3CCCCCN3)no2)cn1 95828999 XEFDDALCIXDIAZ-JTQLQIEISA-N 247.302 1.675 0 40 BDAB in-vitro CCc1nc(Cl)nn1-c1ncccn1 22125956 YNTLWUAPSHWTGU-UHFFFAOYSA-N 209.640 1.273 0 40 BDAB C[C@H](Cc1ccccc1)N(CC(=O)O)N=O 31628524 XXJRSFSDWBICFQ-SECBINFHSA-N 222.244 1.686 0 40 BDAB COCC(=O)N1CCC[C@@H](c2n[nH]cc2C)C1 72357145 SQBOMFHGHHQPMK-SNVBAGLBSA-N 237.303 1.071 0 40 BDAB O=C(NCCn1cccn1)NC1CCCCC1 32611255 AEMSSWRDAUEJLP-UHFFFAOYSA-N 236.319 1.515 0 40 BDAB CN(C)C(=O)c1cncn1-c1ccc(F)cc1 32820081 BMAGHLNMUNXULY-UHFFFAOYSA-N 233.246 1.713 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C(=O)O)C(=O)CC2=O 217629131 JXGUXCHDZYLMNS-UPONEAKYSA-N 210.229 1.036 0 40 BDAB O=C(O)COC[C@H]1CCCN1Cc1ccccc1 79390232 YKOIUYSMMLNURB-CYBMUJFWSA-N 249.310 1.752 0 40 BDAB O=C(O)CCc1cnc(-c2ccccc2)[nH]c1=O 211879962 PEAWNLVVDCYOJY-UHFFFAOYSA-N 244.250 1.454 0 40 BDAB Cc1nc(N(C)C)ccc1[C@H]1CCCN1C=O 72218728 ZPJKDQXTMSQVME-GFCCVEGCSA-N 233.315 1.749 0 40 BDAB CC(=O)N1CCC[C@H](c2ccnc(C)n2)C1 72369482 ZUSNBPDAXHZQFD-NSHDSACASA-N 219.288 1.511 0 40 BDAB Nc1cc2cccc(Br)n2n1 76643868 CEDAWEFIYCHMTI-UHFFFAOYSA-N 212.050 1.679 0 40 BDAB O=C(O)CNC[C@@H]1CCN(Cc2ccccc2)C1 79393336 JWQSNSKVXDPBFK-ZDUSSCGKSA-N 248.326 1.183 0 40 BDAB CCNc1ccc([C@@H]2CCCN2C=O)cn1 72213061 SPNZEEQGOOEMNY-NSHDSACASA-N 219.288 1.807 0 40 BDAB CC[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O 36756556 DIGHDQYYXIANAX-VIFPVBQESA-N 222.219 1.661 0 40 BDAB C[C@@H](NC1CCNCC1)c1nccs1 70634000 CZUWLKVCZMANGS-MRVPVSSYSA-N 211.334 1.546 0 40 BDAB CCOC(=O)[C@@H](O)Cc1cccc(OC)c1 76164920 LAKRJQCENHXAKP-NSHDSACASA-N 224.256 1.162 0 40 BDAB OC1[C@@H]2COC[C@H]1CN(Cc1ccccc1)C2 72266349 FCQHVMVLHYLCFT-PBWFPOADSA-N 233.311 1.126 0 40 BDAB Cc1c[nH]nc1[C@@H]1CN(CC2CC2)CCO1 72383327 BEKLCRHJLLFTPF-NSHDSACASA-N 221.304 1.501 0 40 BDAB COP(=O)(NC(=O)Nc1cc(C)on1)OC 82087385 ZVYVSTFRTXBFBZ-UHFFFAOYSA-N 249.163 1.505 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1ccccc1 229557240 STJJURMZPVFYMP-AAEUAGOBSA-N 205.301 1.590 0 40 BDAB COC(=O)c1noc(C(F)(F)F)c1C 199823171 DGADPYQOOIVCOW-UHFFFAOYSA-N 209.123 1.788 0 40 BDAB CN(C)C1(CNC(=O)c2ccncc2)CCCC1 46708019 GWSLAZWCUNKBCB-UHFFFAOYSA-N 247.342 1.686 0 40 BDAB COc1cc(CC(=O)CC(=O)O)cc(OC)c1 199774537 OBLPTDLHDHXNOP-UHFFFAOYSA-N 238.239 1.290 0 40 BDAB Oc1ccc2ncc(Br)n2n1 95098266 ZNGAQPCTWJGRJT-UHFFFAOYSA-N 214.022 1.197 0 40 BDAB Cc1ccccc1CN1CC(=O)N(C)C1 95466680 WGAYKTSFHFSCOE-UHFFFAOYSA-N 204.273 1.227 0 40 BDAB FC(F)(F)c1nc(CN2CCNCC2)co1 96509812 LYVLYTOYUNSEKK-UHFFFAOYSA-N 235.209 1.099 0 40 BDAB CC[C@@H]1CN(CC(N)=O)CC[C@H]1c1ccccc1 245289807 FFWSOQPHWCAMLX-TZMCWYRMSA-N 246.354 1.987 0 40 BDAB CCCNc1ccc(N)cc1C(=O)OC 41046080 PYQJMVRQFOAJKG-UHFFFAOYSA-N 208.261 1.877 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)C1CC(O)C1 710676924 JVPFFAYAAOXSGL-UEJVZZJDSA-N 215.293 1.671 0 40 BDAB CO[C@H]1CCOC2(C1)CN(C(=O)CC1CC1)C2 575402841 COQQJHISTFXXIT-NSHDSACASA-N 239.315 1.193 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)CC(C)C)C2 575402719 GAKBOOKRTSVLKK-JTQLQIEISA-N 243.372 1.765 0 40 BDAB O=C(CSC(F)(F)F)NC[C@H]1CCCO1 48074186 JJWSENFSLKANFM-ZCFIWIBFSA-N 243.250 1.535 0 40 BDAB CO[C@H](C)C(=O)Nc1cccnc1N(C)C 49118380 PETVSLGGGVTEJB-MRVPVSSYSA-N 223.276 1.121 0 40 BDAB FC(F)(F)OCCNCCOC(F)(F)F 71792893 HCUDUAUFDNNYTA-UHFFFAOYSA-N 241.131 1.649 0 40 BDAB CN(C)C[C@H]1CCN(C(=O)CC2CCCC2)C1 95959279 TWPDEFQXLNJHNI-CYBMUJFWSA-N 238.375 1.977 0 40 BDAB COC(=O)c1cncc2cc(O)ccc12 1911531513 OVCBSFSVPURFAE-UHFFFAOYSA-N 203.197 1.727 0 40 BDAB COC(=O)c1cnc2[nH]ncc2c1Cl 100175307 RNZXDWDBIWTDIS-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB in-vitro CCOC(=O)c1n[nH]c2c(OC)cccc12 35569403 ZFBHKJGLDLREGI-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB in-vitro CN1C(=O)N/C(=C/c2ccsc2)C1=O 8091650 MUFBTKIHEYJBAM-QPJJXVBHSA-N 208.242 1.271 0 40 BDAB COc1ccc(C2=NC[C@@H](C)N2)c(O)c1 5530265 GSHCIAWYWVRHMS-SSDOTTSWSA-N 206.245 1.139 0 40 BDAB CCOc1ccccc1C[C@@H](CN)CO 11978521 NLJBZQZPTCQYMH-JTQLQIEISA-N 209.289 1.195 0 40 BDAB Nc1cccnc1N1CCCC[C@H]1CCO 19261696 XPBIQHHLHPLVHS-JTQLQIEISA-N 221.304 1.405 0 40 BDAB NC[C@H](O)COc1cccc(Cl)c1Cl 19518546 YNVGFONMHWYVLE-LURJTMIESA-N 236.098 1.692 0 40 BDAB CC[C@H](Oc1ncn(-c2ccccc2)n1)C(=O)O 161278781 ZCMHWRYBAMKDCP-JTQLQIEISA-N 247.254 1.509 0 40 BDAB COC(=O)c1cc2cc(C)ccc2[nH]c1=O 201336995 IEEQTZCKGMEOBP-UHFFFAOYSA-N 217.224 1.623 0 40 BDAB CN1CC[C@@H](c2[nH]ncc2-c2ccnc(N)c2)C1 205677856 KVXWJNJPCRJQMX-SNVBAGLBSA-N 243.314 1.473 0 40 BDAB CC(C)(C)NC(=O)CNC(=O)C[C@@H]1C=CCC1 21558407 SBTUIYYWDFGLFI-SNVBAGLBSA-N 238.331 1.374 0 40 BDAB N[C@@]12C[C@H]1CN(Cc1ccc(F)cc1)C2 247653916 OHIMURQOEARGPK-CMPLNLGQSA-N 206.264 1.359 0 40 BDAB COC(=O)[C@H]1C[C@H](F)CN1Cc1ccccc1 169224131 RICJDAZEAFBQOH-NWDGAFQWSA-N 237.274 1.772 0 40 BDAB COc1ccc(Nc2nccn(C)c2=O)c(C)c1 1565522333 MPFMOJXOHNYONE-UHFFFAOYSA-N 245.282 1.841 0 40 BDAB O=C1C2CCN(CC2)[C@H]1Cc1ccccc1 59726332 UGYHGZBKZOGBMP-ZDUSSCGKSA-N 215.296 1.892 0 40 BDAB Cc1nonc1NC(=O)c1cccs1 53855 INIVYHSGIFFWRW-UHFFFAOYSA-N 209.230 1.692 0 40 BDAB CC(C)(CO)C1=NO[C@@](O)(C(F)(F)F)C1 91868 PNSWEEJKYNGZNN-SSDOTTSWSA-N 227.182 1.032 0 40 BDAB OCCCOCCCOc1ccccc1 1608737 KXSXYMFBORCGQJ-UHFFFAOYSA-N 210.273 1.855 0 40 BDAB O=P(O)(O)c1ccccc1Br 1600101 JFSDFUSYPBGANG-UHFFFAOYSA-N 236.989 1.252 0 40 BDAB CC(CC(=O)O)(CC(=O)O)c1ccccc1 1682368 LEHVKCUBJITYCL-UHFFFAOYSA-N 222.240 1.894 0 40 BDAB in-vitro COc1cc(Br)cc(N)c1N 57353811 ISYHXSPNERTWNA-UHFFFAOYSA-N 217.066 1.622 0 40 BDAB COc1cc(Cl)cc(C(=O)O)c1OC(C)=O 57340103 WKICVFKOBLRMTC-UHFFFAOYSA-N 244.630 1.972 0 40 BDAB CC1CCN(c2ncc(/C=C/C(=O)O)cn2)CC1 8730940 YFHSUUZBEYSHGS-NSCUHMNNSA-N 247.298 1.811 0 40 BDAB CCCC(=O)N1CCN(Cc2ccncc2)CC1 44868562 ABYZURFALVUPHC-UHFFFAOYSA-N 247.342 1.526 0 40 BDAB COc1cc(OC)c(CCN)c(OC)c1 36181509 CGUNKAXAEZSOFA-UHFFFAOYSA-N 211.261 1.214 0 40 BDAB in-vitro Cc1ncn(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)n1 100644140 ZQISSADDPTYZGO-OKZRHMCRSA-N 233.315 1.627 0 40 BDAB COCC(=O)Nc1nc2ccc(N)cc2s1 22167631 UCXXTILAWVVRDS-UHFFFAOYSA-N 237.284 1.463 0 40 BDAB O=C(NCCO)c1ccccc1C(F)(F)F 28210975 VSMZAHUHFRXRRE-UHFFFAOYSA-N 233.189 1.428 0 40 BDAB C=CC(=O)NCc1ccc(OC)c(OC)c1 36335004 ALZRYVJEHAKEFP-UHFFFAOYSA-N 221.256 1.506 0 40 BDAB FC(F)(F)c1n[nH]c2c1[C@@H]1CC[C@@H](C2)N1 110751185 QZURSFJAYRUXFC-WHFBIAKZSA-N 217.194 1.778 0 40 BDAB NNC(=S)NCc1ccc(Cl)cc1 2528175 HFFCGNJADIUIJY-UHFFFAOYSA-N 215.709 1.178 0 40 BDAB in-vitro CCc1ccc(C(=O)N2CCC[C@H]2C(=O)O)o1 36974255 FXUNTXREKOAOHH-VIFPVBQESA-N 237.255 1.531 0 40 BDAB COc1ccc([C@H](N)c2nccn2C)cc1OC 11735166 NHMUKGGWACKCJY-LBPRGKRZSA-N 247.298 1.485 0 40 BDAB Cc1cc(NC(=O)CN2CCCCC2)n(C)n1 29596788 CKKIUPUPRUPOIO-UHFFFAOYSA-N 236.319 1.153 0 40 BDAB NCC1CCN(Cc2cccs2)CC1 11888991 KZGFXYFQDXOLOP-UHFFFAOYSA-N 210.346 1.919 0 40 BDAB in-vitro C[C@@H]1CCCN(CCNC(=O)c2ccncc2)C1 46877310 XUWKHKAHBVPGNT-GFCCVEGCSA-N 247.342 1.543 0 40 BDAB Cc1nccc(C(=O)Nc2ccccn2)n1 48708764 VCHCUXRVJRJQGS-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB Nc1cc(F)c(CO)c(C(F)(F)F)c1 306295927 BCWXPHCELSBVNB-UHFFFAOYSA-N 209.142 1.919 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H](N)C2)ccc1F 63058155 TXZSPKLWBDMJJG-NSHDSACASA-N 236.290 1.697 0 40 BDAB OCc1ccc[n+](Cc2ccccc2)c1 4071236 WTDIXKVAONZUKE-UHFFFAOYSA-N 200.261 1.515 0 40 BDAB COc1ccc2c(c1)N(C)[C@@H](C(=O)O)C2 64037969 DKAWNVQXVWYVSR-SNVBAGLBSA-N 207.229 1.141 0 40 BDAB O=C(c1n[nH]c2c1CCC2)N1CCCCCC1 49679165 PVUYXKGWMATZFI-UHFFFAOYSA-N 233.315 1.915 0 40 BDAB C[C@H](O)CN(C)c1cnc2ccccc2n1 49776542 DVAMDQDRFYSUMH-VIFPVBQESA-N 217.272 1.447 0 40 BDAB CCN1C[C@@H](c2nc3ccccc3[nH]2)CC1=O 13943933 SOOPBLZMQBXJSH-VIFPVBQESA-N 229.283 1.899 0 40 BDAB COC(=O)Cc1cc(C)c(Cl)nn1 95743232 PHCPBLHBBWSDBO-UHFFFAOYSA-N 200.625 1.154 0 40 BDAB Cc1cc(C(F)(F)F)nn2cnnc12 5537788 OOZWHISJAXDZRG-UHFFFAOYSA-N 202.139 1.452 0 40 BDAB C[C@H]1CCCN(c2ncc(C=O)cn2)C1 6681904 YGWJFOFMSYFRAC-VIFPVBQESA-N 205.261 1.525 0 40 BDAB CC(C)N1CCN(Cc2ccccn2)CC1 19900182 LLHCLZMIMOEPFZ-UHFFFAOYSA-N 219.332 1.608 0 40 BDAB COC(=O)[C@@H]1CCCCN1CC(F)F 96525954 IVFKKRGVEHIKRK-ZETCQYMHSA-N 207.220 1.279 0 40 BDAB NNc1nc2nonc2nc1Nc1ccccc1 5741129 CQXSHCZPQVPZPS-UHFFFAOYSA-N 243.230 1.042 0 40 BDAB COCc1nc(CN(CCO)C(C)C)cs1 85861632 KYCOSAJXYJXMSZ-UHFFFAOYSA-N 244.360 1.492 0 40 BDAB Cc1cnn(C[C@H](C)NCc2cnn(C)c2)c1 69510173 NVCCJZDFRQVMMU-NSHDSACASA-N 233.319 1.103 0 40 BDAB Cc1nnc(O)nc1NC1CCCCC1 8673089 SNYOGTHTQZLREY-UHFFFAOYSA-N 208.265 1.630 0 40 BDAB CCCCC(=O)N(CC(N)=O)Cc1ccccc1 69949621 OGSSFAOWGSCGQF-UHFFFAOYSA-N 248.326 1.691 0 40 BDAB c1coc(CCc2nc(-c3cnccn3)no2)c1 84508599 WFEFAQZPNKGTBO-UHFFFAOYSA-N 242.238 1.905 0 40 BDAB O=C(CC[C@H]1CCCO1)NC[C@@H]1CCCS1 89598127 GDFRKQVJSOKUHW-MNOVXSKESA-N 243.372 1.957 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)[nH]1 75118326 LFQZLJMLSLUPQS-UWVGGRQHSA-N 248.326 1.801 0 40 BDAB Cc1nc2cc(N)ccc2n1[C@H](C)CO 63221110 VPDQKEHESKNPOO-SSDOTTSWSA-N 205.261 1.480 0 40 BDAB O=C(C1CC1)N1CCC2(CC1)OCCS2 70637181 VSVUJMOJQGMQFA-UHFFFAOYSA-N 227.329 1.479 0 40 BDAB Nc1ncccc1[C@H]1CCCCN1C=O 72212449 NGBLJXUHXDLBSC-SNVBAGLBSA-N 205.261 1.347 0 40 BDAB O=Cc1cc(F)c(Br)cn1 306707776 SAMGAZPNOAMJGI-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB CNc1cccc(S(=O)(=O)N2CCCC2)c1 72206349 AAPPIVXZSVUQQT-UHFFFAOYSA-N 240.328 1.513 0 40 BDAB O=C(O)c1c(Cl)nc2n1CCS2 1571513 GTPABNRXRIHSFE-UHFFFAOYSA-N 204.638 1.340 0 40 BDAB biogenic CN(CCCC(=O)O)C(=O)c1ccncc1 34973966 XFDYHPBYZYAHSL-UHFFFAOYSA-N 222.244 1.018 0 40 BDAB CC(C)[C@@H](N)c1nc2cccnc2n1C 75854272 LRPRBPDQVDRYBR-SECBINFHSA-N 204.277 1.624 0 40 BDAB CC(=O)N1CCC(Cc2ccccn2)CC1 72357026 MLCBSSJLUJJIRA-UHFFFAOYSA-N 218.300 1.883 0 40 BDAB CC(C)N(C(=O)[C@H](C)N)[C@H](C)c1ccccn1 79421820 RIGKYCULGKAMPQ-WDEREUQCSA-N 235.331 1.727 0 40 BDAB CSC[C@@](C)(O)CNC(=O)C(C)(C)C 75157205 RSMRANOYTCZOLI-JTQLQIEISA-N 219.350 1.263 0 40 BDAB NC(=O)c1cc(-n2cnnc2)ccc1Cl 70461726 JOMBVMPESBUEQL-UHFFFAOYSA-N 222.635 1.020 0 40 BDAB O=C(O)[C@@H]1CC[C@@]2(C1)SCCC[S@@]2=O 217905978 HVLDNISSDAHJJI-XOHTZPTOSA-N 234.342 1.453 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ncncc1C 72381453 BPPZBGWROOXLJK-NSHDSACASA-N 219.288 1.859 0 40 BDAB Cn1cc(Br)c2cc[nH]c(=O)c21 72266371 VRXXFZNSNISYTJ-UHFFFAOYSA-N 227.061 1.629 0 40 BDAB CC(C)Cc1ncc([C@H](C)C(=O)O)cn1 72226790 BSDFAVJXJMKQSM-QMMMGPOBSA-N 208.261 1.863 0 40 BDAB Cc1ccc(C(=O)N2CCN(C)C[C@H]2C)cn1 89652189 ASYWLFYRZASFRE-LLVKDONJSA-N 233.315 1.166 0 40 BDAB O=C(O)[C@H]1C(=O)NC[C@@H]1C1CCCCC1 82953228 IYNGVJHNUWGREC-RKDXNWHRSA-N 211.261 1.014 0 40 BDAB N[C@H]1CCN(Cc2ccccc2)C2(COC2)C1 82344125 CCVUPUKVQXRLAJ-ZDUSSCGKSA-N 232.327 1.379 0 40 BDAB CNC(=O)c1cc(N)ccc1NC1CC1 225455774 GAFUJBTVAPUPEH-UHFFFAOYSA-N 205.261 1.203 0 40 BDAB CC(C)n1cc([C@H](O)C2(C(=O)O)CCC2)cn1 95093794 AAICAQVNDWSUAK-JTQLQIEISA-N 238.287 1.752 0 40 BDAB O=C1CCCC(=O)N1Nc1cccc(Cl)n1 96343678 ICCRCHHBRXEBQH-UHFFFAOYSA-N 239.662 1.601 0 40 BDAB CCOC1(c2cnn(C)c2)CCNCC1 96525683 AEKWUAIIWKSVMT-UHFFFAOYSA-N 209.293 1.035 0 40 BDAB Cc1c[nH]cc(C(=O)NCC[C@@H](C)F)c1=O 334029748 JZCKMVCEBIGHHT-MRVPVSSYSA-N 226.251 1.161 0 40 BDAB Cc1ccc(CN2CCC[C@H]([C@@H](C)O)C2)nc1 97095389 RPEBZGZNPBHAER-OLZOCXBDSA-N 234.343 1.983 0 40 BDAB CC(C)(C)NCCNC(=O)CCc1ccccn1 96418537 QWELGYFMVRSXMR-UHFFFAOYSA-N 249.358 1.519 0 40 BDAB O=C(O)c1cc(NCC2CCOCC2)ncn1 98214043 FAYWPHFWTHKRNO-UHFFFAOYSA-N 237.259 1.013 0 40 BDAB CC[C@@H]1CCCCCN1C(=O)NCCOC 96418136 KCNRPAMOLQCHRQ-LLVKDONJSA-N 228.336 1.997 0 40 BDAB Cc1cccc(N2CCO[C@H]([C@H]3CCCO3)C2)n1 253369403 CCTMEHBSDNGDFJ-OLZOCXBDSA-N 248.326 1.774 0 40 BDAB O=C(Nc1nncs1)c1ccccn1 973285 QGCRRKCTNZMIBB-UHFFFAOYSA-N 206.230 1.185 0 40 BDAB CCn1ccnc1CN1CCN(C(C)C)CC1 65624957 KENHQSYNIQCLBW-UHFFFAOYSA-N 236.363 1.429 0 40 BDAB c1ccc(OC[C@@H]2CNCc3ccnn32)nc1 585112358 OUUQVXWWETZWMD-NSHDSACASA-N 230.271 1.001 0 40 BDAB Cc1ccc(S(N)(=O)=O)cc1C(F)(F)F 44270449 LHCJHKBWNGPFDY-UHFFFAOYSA-N 239.218 1.661 0 40 BDAB Cc1ccc([C@H](O)CNC(=O)C2CCCC2)o1 49026712 GKLSZZNHUXWYTQ-LLVKDONJSA-N 237.299 1.928 0 40 BDAB C[C@H](O)c1cnn(Cc2ccccc2)c1 54724258 QVEMHCYFAUDBND-JTQLQIEISA-N 202.257 1.985 0 40 BDAB in-vitro O=C(NC1CCCCC1)N[C@H]1CCCC[C@@H]1O 52003247 COBUPCITNIOADZ-RYUDHWBXSA-N 240.347 1.922 0 40 BDAB CCC[C@H]1CNCCN1Cc1cccnc1 82926867 IVOAYRZDFMOCCH-ZDUSSCGKSA-N 219.332 1.656 0 40 BDAB Cn1c(N2C[C@@H]3CNC[C@@H]3C2)nc2ccccc21 90322986 ZENMCYWVBPJESV-PHIMTYICSA-N 242.326 1.229 0 40 BDAB C[C@@H](NCCCn1cccn1)[C@@H]1CCCOC1 95468517 DMGVYWFEIWNYTB-CHWSQXEVSA-N 237.347 1.678 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC(F)(F)C[C@H]1N 306779174 UOONEHWEPPYREX-RQJHMYQMSA-N 236.262 1.636 0 40 BDAB Cc1csc(CNC(=O)[C@@H]2C[C@H]2C)n1 21482350 DYKPYULYVQEXSI-HTRCEHHLSA-N 210.302 1.724 0 40 BDAB Cc1nc(C)c(CN2CCC[C@H](O)C2)s1 265974707 CWEHVMWGWZGPMU-JTQLQIEISA-N 226.345 1.717 0 40 BDAB CN(C)[C@@]12CCCCCC[C@@H]1S(=O)(=O)C2 5573250 MFTJTAYYWXUIPR-WDEREUQCSA-N 231.361 1.438 0 40 BDAB CC(=O)N(C)CC(=O)Nc1cccc(C)c1C 13021579 GTCVYJWUWHFCIG-UHFFFAOYSA-N 234.299 1.720 0 40 BDAB COc1ccc(Cn2cc(C(=O)O)nn2)cc1 13998392 WOVCZGZVFJWZBD-UHFFFAOYSA-N 233.227 1.033 0 40 BDAB CCCNC(=O)/C=C/[S@](=O)CCC 17109466 BTLXFVFEAVOTOA-LJLILKBBSA-N 203.307 1.185 0 40 BDAB CC(C)Cn1nc(C(N)=O)c2ccccc2c1=O 3476642 QSUNQUPTZCSMFH-UHFFFAOYSA-N 245.282 1.151 0 40 BDAB C[C@@](O)(c1ccccn1)[C@](C)(O)c1ccccn1 56616 RUJGNUFYBYBFFP-ZIAGYGMSSA-N 244.294 1.592 0 40 BDAB COc1ccc2c(c1)OCC[C@@H]2C(=O)O 39290852 MLFSXHUGNVCALM-VIFPVBQESA-N 208.213 1.646 0 40 BDAB in-vitro COc1ccc(N)cc1NC(=O)[C@H]1CCCO1 20157214 IWEHALCXGXKVDJ-LLVKDONJSA-N 236.271 1.395 0 40 BDAB O=c1oc2ccccc2n1CCn1ccnc1 40501299 WIKYJKYBNYYHAK-UHFFFAOYSA-N 229.239 1.491 0 40 BDAB CN1C(=O)N(c2ccccc2)[C@@H](NO)C1(C)C 499886 USFMPYJRUOOMMZ-SNVBAGLBSA-N 235.287 1.642 0 40 BDAB COCCCOc1cc[n+]([O-])c(C)c1C 21986059 NZQKWDSCDLYKDF-UHFFFAOYSA-N 211.261 1.352 0 40 BDAB in-vitro COc1cc(C(=O)N2CCNC[C@H]2C)ccc1C 54369911 OVXCOPGAXXKVMJ-LLVKDONJSA-N 248.326 1.438 0 40 BDAB O=C(CCn1cncn1)NC1CCCCCC1 23390859 MUKZUXBXPMLLCM-UHFFFAOYSA-N 236.319 1.507 0 40 BDAB Nc1nonc1-c1noc(Cc2cccs2)n1 141265 ALUQENFNJJUZKD-UHFFFAOYSA-N 249.255 1.354 0 40 BDAB O=c1c(-c2ccn[nH]2)cnc2sccn12 1395770 HUSCQISJJLFKNR-UHFFFAOYSA-N 218.241 1.146 0 40 BDAB CCCC(=O)Nc1ccc(NC(C)=O)cn1 1358307 QZHOIIBNNRZJEI-UHFFFAOYSA-N 221.260 1.779 0 40 BDAB CC(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc[nH]1 79018490 QPGILQJIYWCOIU-PWSUYJOCSA-N 236.315 1.806 0 40 BDAB NC(=O)Nc1cc2oc(=O)[nH]c2cc1Cl 1582862 JTPXBHLFGSCVTN-UHFFFAOYSA-N 227.607 1.265 0 40 BDAB CCOC(=O)CCN(CC)CCC(=O)OCC 1597190 DLRYTAOWFPFCRX-UHFFFAOYSA-N 245.319 1.215 0 40 BDAB O=c1cc2n(c(=O)n1-c1ccccc1)CCCC2 1614191 YUQMYFRLQWINAT-UHFFFAOYSA-N 242.278 1.336 0 40 BDAB CCN(CC)CCS(=O)CCN(CC)CC 1621760 MWFDWIJVEHBESU-UHFFFAOYSA-N 248.436 1.419 0 40 BDAB CCCC[C@H](S[C@@H](C)C(N)=O)C(=O)O 1751546 GOAVOPOGTUUQRF-BQBZGAKWSA-N 219.306 1.237 0 40 BDAB CCOC(=O)[C@@H]1CCCN1C(=O)c1ccccc1 25494986 TXUQAKVXQRMKML-LBPRGKRZSA-N 247.294 1.854 0 40 BDAB COP(=O)(NC(=O)Nc1ccccn1)OC 1778915 CWINZAPCURFZEX-UHFFFAOYSA-N 245.175 1.604 0 40 BDAB CCn1cc(Nc2ncnc3c2cnn3C)cn1 35781449 IIIZADBSJLQKMN-UHFFFAOYSA-N 243.274 1.323 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)CC1CCNCC1 35788802 ARCCYCWHJBSGFD-WDEREUQCSA-N 240.347 1.012 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccc(F)c(F)c1 54369876 HHOREGRWBIKMBN-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB Cc1ccc(CN2CCCC[C@]2(C)C(N)=O)o1 97375525 HGTHOIQPDLPPJT-CYBMUJFWSA-N 236.315 1.818 0 40 BDAB Cc1cc(NC(=O)[C@H]2Cc3ccccc3O2)no1 9516262 PERXJHLIQXGHSN-LLVKDONJSA-N 244.250 1.925 0 40 BDAB CCOC(=O)[C@H](CC(C)=O)C(=O)C(F)(F)F 100049394 FGEABMHTTHRIOZ-ZCFIWIBFSA-N 240.177 1.276 0 40 BDAB CC(=O)O[C@H]1C[C@@H]2CC[C@@H]1[C@@H]2OC(C)=O 100072469 LNTSWTDQYLJUEX-XWLWVQCSSA-N 212.245 1.280 0 40 BDAB COC[C@H](C)NC[C@H](O)c1ccccc1 2655090 NWHJPIYBLRPBGE-JQWIXIFHSA-N 209.289 1.345 0 40 BDAB Nc1c(O)ccc(Br)c1F 95917490 OADUHRSZWRRMSC-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB C[C@@H](NC(=O)c1cccc2cc[nH]c12)C(=O)O 88731003 NYICVQMLFPCITI-SSDOTTSWSA-N 232.239 1.371 0 40 BDAB O=Nn1cccc/c1=N/c1ccccn1 104119899 ABVOSQGWDRXEHN-BENRWUELSA-N 200.201 1.645 0 40 BDAB O=C(O)c1[nH]c2ccccc2c1C(=O)O 3091306 MBNROFBGTNXXMX-UHFFFAOYSA-N 205.169 1.564 0 40 BDAB in-vitro CNC(=O)c1cccnc1NCC1CC1 89392125 QYFMZJYPFKUNKU-UHFFFAOYSA-N 205.261 1.263 0 40 BDAB C[C@@H](NC(=O)/C=C/c1cnn(C)c1)c1ccco1 48260534 QPERCRDRPNPECB-BRAIEQGRSA-N 245.282 1.904 0 40 BDAB O=S1(=O)CC[C@@H](CNC2CCCCCC2)C1 37982704 UPUQHRRQOPCTIB-NSHDSACASA-N 245.388 1.734 0 40 BDAB CC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 3442248 GJTMSHKGCAACOH-UHFFFAOYSA-N 239.296 1.330 0 40 BDAB CC(C)(C)CC(C)(C)NC(=O)[C@H]1CNC(=O)C1 65412817 ICUCOURYTFPZQL-SECBINFHSA-N 240.347 1.454 0 40 BDAB COCCN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C 65466486 JGCSSTRDOBHQAD-CMPLNLGQSA-N 248.326 1.501 0 40 BDAB Cc1nc2ccccc2n1CC(=O)NC1CC1 5627941 NVKWLZZVDYXFBD-UHFFFAOYSA-N 229.283 1.623 0 40 BDAB CN(CC(N)=O)Cc1c(F)cccc1Cl 71806441 ORGFHUMLSXTSDC-UHFFFAOYSA-N 230.670 1.396 0 40 BDAB CC(C)(C)C(=O)N1CCN(CCF)CC1 402546757 BSARNHDDJUZXEP-UHFFFAOYSA-N 216.300 1.146 0 40 BDAB c1cn2cnnc2c(N2C[C@H]3CCC[C@H]3C2)n1 97014129 XJKKVBHBRUSFSH-AOOOYVTPSA-N 229.287 1.361 0 40 BDAB CC(C)c1nnc(CN[C@H](CO)C(C)C)o1 97082213 VLYHSMFFYSUOEQ-SECBINFHSA-N 227.308 1.300 0 40 BDAB Cn1nc(-c2nnc(N)s2)cc1C1CC1 408717519 FFNIZXWSKHYYCE-UHFFFAOYSA-N 221.289 1.398 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1cc(F)ccc1F 62713237 STZDPYDOVVYOON-GMSGAONNSA-N 213.183 1.234 0 40 BDAB CCNC(=O)[C@@]12CC[C@@](C)([C@H](O)C1)C2(C)C 36644006 UCWJHJXXSOEREK-JIMOISOXSA-N 225.332 1.700 0 40 BDAB O=C(O)[C@@H]1CCN(C(=O)CCC2CCCC2)C1 62117190 PYUGZTCHSVZKHR-LLVKDONJSA-N 239.315 1.890 0 40 BDAB Nc1cnn(Cc2cccc(F)c2F)c1 36888617 GTSVORNVVCZBBO-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB C[C@H]1CCCN(Cc2c(CN)cnn2C)C1 408717218 XAMLGUKIBATUAJ-JTQLQIEISA-N 222.336 1.111 0 40 BDAB CC[C@](C)(C(=O)OC)N1C[C@@H](C)O[C@H](C)C1 35655769 IUOXSJDTMHVUNH-CKYFFXLPSA-N 229.320 1.437 0 40 BDAB COC(=O)c1ccc(C)c(-n2cnnc2)c1 70461707 JWRYMAZCPVLXLW-UHFFFAOYSA-N 217.228 1.362 0 40 BDAB O=Cc1ccc([C@@H]2CCS(=O)(=O)C2)cc1 75844343 NKLNUNQEBVQLGC-LLVKDONJSA-N 224.281 1.401 0 40 BDAB Cc1nc(Cn2c(C)cc(=O)cc2O)cs1 1547206025 GFQNVGCZLLJPDF-UHFFFAOYSA-N 236.296 1.676 0 40 BDAB O=C(O)[C@@H](c1cccnc1)N1CCCCC1 37362110 UTIAPIABDSTTRD-LLVKDONJSA-N 220.272 1.693 0 40 BDAB COC(=O)c1ccc(OC)c(-n2cnnc2)c1 70461713 JIGHEQIIOXXLHM-UHFFFAOYSA-N 233.227 1.063 0 40 BDAB CS(=O)(=O)C[C@H](C(=O)O)C1CCCCC1 217761259 MUCTWSRVIPMYNE-VIFPVBQESA-N 234.317 1.312 0 40 BDAB CSc1ccnc2[nH]c(C(=O)O)cc12 76914395 NNRSUCDPUGECST-UHFFFAOYSA-N 208.242 1.983 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1c(C)coc1C 217754509 OCENGBALCXQODC-SECBINFHSA-N 232.301 1.365 0 40 BDAB O=C(NCC1(O)CCCC1)c1ccccc1F 36110394 QEHAEPYMQNSEPN-UHFFFAOYSA-N 237.274 1.861 0 40 BDAB CN1C(=O)[C@](C)(CCC(=O)O)c2ccccc21 72220935 HXVPOFZIFKVCOJ-CYBMUJFWSA-N 233.267 1.786 0 40 BDAB COCC(=O)N1CCC[C@H](Cc2cccnc2)C1 72357167 NKXNVEQSVKRBPU-CYBMUJFWSA-N 248.326 1.509 0 40 BDAB CCCCCCC(=O)N1CCCNCC1 49478309 HADLGJHZMKZEMN-UHFFFAOYSA-N 212.337 1.779 0 40 BDAB CC(=O)N1CCC[C@@H](c2nccnc2C)C1 72187697 DUMWLEWZUXVRTJ-LLVKDONJSA-N 219.288 1.511 0 40 BDAB COCC(C)(C)NCc1cccc(C(N)=O)c1 66995943 XVOSCBVWMGVSGP-UHFFFAOYSA-N 236.315 1.300 0 40 BDAB COc1cccc(C2(C(=O)O)CCOCC2)c1 40907692 PLSSMXYQFFSRMT-UHFFFAOYSA-N 236.267 1.828 0 40 BDAB CCOC[C@H]1CCCN([C@H](CC)C(=O)O)C1 191419478 VJMWFBQOSBYUTM-WDEREUQCSA-N 229.320 1.598 0 40 BDAB CC(C)N(CCO)Cc1ccc(Cl)nc1 42479078 WOMPALFVCDIOHD-UHFFFAOYSA-N 228.723 1.938 0 40 BDAB COC(=O)Cn1cnc(-c2cccc(OC)c2)n1 85385347 AYIHUZSPMQEIIP-UHFFFAOYSA-N 247.254 1.127 0 40 BDAB CC(=O)Nc1cccc(O[C@@H]2CCNC2)c1 42776276 NQJQUBCRFLWMRI-GFCCVEGCSA-N 220.272 1.386 0 40 BDAB CC(C)(C)NC(=O)CCC(=O)Nc1cccnc1 85714663 YKFPLWLOLKXGOX-UHFFFAOYSA-N 249.314 1.715 0 40 BDAB CS[C@H](C)CNC(=O)NC1(CCO)CCC1 96483827 RQTDXLHAGZMBQF-SECBINFHSA-N 246.376 1.342 0 40 BDAB C[C@H]([C@H](O)c1cccc(Cl)c1)S(C)(=O)=O 96519313 GNULZPYSSGDYER-XCBNKYQSSA-N 248.731 1.807 0 40 BDAB C[C@@]1(C(=O)O)COCCN1Cc1ccccc1 145923162 DMSDUUQUHYXGOM-ZDUSSCGKSA-N 235.283 1.362 0 40 BDAB CC(C)[C@H](N)c1n[nH]c([C@@H]2CCCO2)n1 95534778 FBOLPPDWEIHMRR-YUMQZZPRSA-N 210.281 1.312 0 40 BDAB CONC(=O)NCCOC1CCCCCC1 96411408 HLRRUFOWXVVKBZ-UHFFFAOYSA-N 230.308 1.586 0 40 BDAB O=C1C[C@H](c2nc(-c3ccccc3)no2)CN1 96530764 HDOLSGWRZPHDCP-VIFPVBQESA-N 229.239 1.340 0 40 BDAB c1ccc2c(C[C@@H]3CNCCN3)c[nH]c2c1 95642270 ODKQLQNWOTWGKY-LLVKDONJSA-N 215.300 1.272 0 40 BDAB O=C(O)c1ccc2c(c1)CN(CC1CC1)CCO2 96517144 KEAYFLUGTPOLEG-UHFFFAOYSA-N 247.294 1.989 0 40 BDAB OC[C@@H]1CCCC[C@@H]1N[C@@H]1CCSC1 95422894 SFTCTULRMQLPKW-AXFHLTTASA-N 215.362 1.633 0 40 BDAB Cn1cc(N)c(OCCC(F)(F)F)n1 95836811 UQFCMKBPDCYQRI-UHFFFAOYSA-N 209.171 1.334 0 40 BDAB Cc1cncc(C(=O)N2C[C@@H]3C[C@@H](C)O[C@@H]3C2)c1 96045729 OKYACXISOJACGF-KGYLQXTDSA-N 246.310 1.639 0 40 BDAB COC1(CCO)CN(C(=O)OC(C)(C)C)C1 257970122 JHRFTYJCJXUXOP-UHFFFAOYSA-N 231.292 1.005 0 40 BDAB O=C(C1CC1)N1C[C@H]2CCC(F)(F)[C@@H]2C1 575607508 PLHMCCNODOCHOR-RKDXNWHRSA-N 215.243 1.900 0 40 BDAB CC(=O)COCC(Cl)(Cl)Cl 1083807015 QEBQRCPKIVDYGO-UHFFFAOYSA-N 205.468 1.962 0 40 BDAB NC(=O)[C@@H]1CCCN1c1nc2ccccc2s1 49227309 IXNFXWYXJMXQBZ-VIFPVBQESA-N 247.323 1.750 0 40 BDAB CSc1nccc(N2CC[C@@H](CF)C2)n1 2298032380 ZFXJUXUQQWSZEK-QMMMGPOBSA-N 227.308 1.994 0 40 BDAB CCOC(=O)c1noc2cc(O)ccc12 40448600 CZGDDLABXCFMQI-UHFFFAOYSA-N 207.185 1.710 0 40 BDAB in-vitro CC[C@@](C)(NCC(=O)OC)c1nccs1 72684995 YPTVRDNYIDKLRZ-SNVBAGLBSA-N 228.317 1.531 0 40 BDAB C[C@H]1CCCN(C(=O)NCCCF)C1 91086448 KYDFWGIGXHZSQM-VIFPVBQESA-N 202.273 1.788 0 40 BDAB Cc1cc(=O)c(O)c([C@@H](CC(=O)O)C(C)C)o1 1547139344 NUFZEIIWXGYLGF-QMMMGPOBSA-N 240.255 1.868 0 40 BDAB biogenic CSc1ncc(Br)c(=O)n1C 244463 RQCGQRXVWJCBGM-UHFFFAOYSA-N 235.106 1.265 0 40 BDAB CNC(=O)Cn1nc(C)c(Br)c1C 41367490 YTBIXYVZGYXUHU-UHFFFAOYSA-N 246.108 1.008 0 40 BDAB N=C(CN1CCCCC1)N1CCCCC1 1733271 DJQMUZRUDSQWOX-UHFFFAOYSA-N 209.337 1.935 0 40 BDAB O=C1N[C@H](O)c2cc(Br)ccc2O1 5665138 SZZCGBBWXAGYEF-SSDOTTSWSA-N 244.044 1.542 0 40 BDAB C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)O 5346478 NPBMFLBWLQUVAV-LURJTMIESA-N 242.662 1.935 0 40 BDAB C[C@H]1CCC[C@@H](C)N1c1ncnc(N)n1 14291095 PGUVUZJCNZIMIZ-OCAPTIKFSA-N 207.281 1.221 0 40 BDAB CCC(=O)NC[C@H]1CCCN2CCCC[C@@H]12 17466970 LDCQPTDRQJWLOD-NEPJUHHUSA-N 224.348 1.777 0 40 BDAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2C(=O)O)cc1 205574858 ACTCFKNYHNXUGL-NXEZZACHSA-N 240.280 1.242 0 40 BDAB Cc1cncc(Br)c1C=O 14982282 TXSBJAGVBUKZNB-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB in-vitro COCCOC(=O)Cc1ccccc1N 20155672 WRISRFALZLNPMR-UHFFFAOYSA-N 209.245 1.001 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCNC[C@H]2F)C1 575631041 LETKLSSEHQXKTI-SECBINFHSA-N 244.310 1.555 0 40 BDAB Fc1ccc(Cc2nnn[nH]2)c(Cl)c1 6821913 CZZMURNPFYXWPX-UHFFFAOYSA-N 212.615 1.583 0 40 BDAB Clc1nc[nH]c(=NCc2ccccc2)n1 1857780912 BBGMJBOANFOLFK-UHFFFAOYSA-N 220.663 1.559 0 40 BDAB Cc1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] 6667821 CIDVBAMHKRZUCP-UHFFFAOYSA-N 226.182 1.002 0 40 BDAB C[C@H](O)/C=C/[C@]1(O)[C@@H](C)C[C@@H](O)CC1(C)C 14587961 OJGKTHCXUFNMIQ-YROVYINISA-N 228.332 1.472 0 40 BDAB biogenic,in-vitro Clc1cnc(N2CC(Cn3cccn3)C2)nc1 1775965883 NOHOPTWAVPROFG-UHFFFAOYSA-N 249.705 1.463 0 40 BDAB CC1CCN(C(=O)COCC(F)(F)F)CC1 40107233 LWUSDHGZXOIDKK-UHFFFAOYSA-N 239.237 1.824 0 40 BDAB NC[C@@H](CN1CCCC1)[C@@H](O)c1ccccc1 20283097 UZWVWBHOYQMCCA-KBPBESRZSA-N 234.343 1.391 0 40 BDAB in-vitro Cc1ccc(CNC(=O)n2ccnc2)cc1 20281148 WFPHUYDNNMWMHL-UHFFFAOYSA-N 215.256 1.949 0 40 BDAB Cc1nccc2[nH]c(=O)c(Br)cc12 40566703 QGAALXRVYLRZQM-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB O=C(Nc1ccc(F)cc1)c1ccc(O)nn1 535248 YJMNZCXQZOGVEV-UHFFFAOYSA-N 233.202 1.574 0 40 BDAB O=C(NCCn1ccnc1)C1CCCCC1 41979376 IPZORKNDOYIGFH-UHFFFAOYSA-N 221.304 1.580 0 40 BDAB COc1cc(OC)c(OC)cc1CNC(C)=O 23751688 ZJQPNCUWZWLVOW-UHFFFAOYSA-N 239.271 1.349 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCNC[C@@H]2C)c1 54369445 RADMFVDBFYGTOO-JTQLQIEISA-N 236.290 1.568 0 40 BDAB O=c1c2cn[nH]c2ncn1Cc1ccccc1 33864657 FQXKRMCCAZDGMY-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB Nc1nonc1-c1noc(C2CCCC2)n1 32621 QSEJQKRXPXFPPT-UHFFFAOYSA-N 221.220 1.359 0 40 BDAB CC(=O)[C@H]1[C@@H]2NC(=O)N[C@@]1(C)Oc1ccccc12 33971 ADYPZCPTTOFRPG-LOWVWBTDSA-N 246.266 1.354 0 40 BDAB Cc1cc(N)nc(S[C@H](C)CN(C)C)n1 119263 ROGJPTJVNYZJBP-MRVPVSSYSA-N 226.349 1.409 0 40 BDAB Cc1nc(C(F)(F)F)nc(NN)c1C 166507 VCIGPLAPDJQMLL-UHFFFAOYSA-N 206.171 1.398 0 40 BDAB CN(C)c1nc2n(c(=S)n1)CCS2 499473 HYNCORWTOFTZSS-UHFFFAOYSA-N 214.319 1.179 0 40 BDAB O=C1CC(=O)SC(c2ccccc2)=N1 849643 PTJBLPXLUHWILX-UHFFFAOYSA-N 205.238 1.623 0 40 BDAB O=C1c2ccsc2CN2C(=O)CC[C@@H]12 1607486 YQBMZTAUIXNXAY-ZETCQYMHSA-N 207.254 1.435 0 40 BDAB CC(C)[C@H]1c2ccccc2C(=O)[C@H]1C(N)=O 1700928 WZBUQAGZTHTMEN-QWRGUYRKSA-N 217.268 1.724 0 40 BDAB COC(=O)CCCCCCCC[C@@H](O)CNO 2135449 XLRSSTZQOHLADU-LLVKDONJSA-N 247.335 1.620 0 40 BDAB biogenic Cc1ccc(C(=O)N2CCCSCC2)cn1 40539303 PSIGKQGJAMWPQN-UHFFFAOYSA-N 236.340 1.969 0 40 BDAB COC(=O)[C@H]1O[C@@H]1c1ccccc1Cl 59442368 IZBKXYRRHQIBAQ-BDAKNGLRSA-N 212.632 1.953 0 40 BDAB O=C(NCc1ccccc1)[C@@H]1CCCN1 11754380 WOXWRWOEURENTO-NSHDSACASA-N 204.273 1.055 0 40 BDAB in-vitro CC(=O)c1nn(-c2ccc(O)cc2)c(=N)s1 6186648 HFXBHXBPKZFUAI-UHFFFAOYSA-N 235.268 1.321 0 40 BDAB CC[C@H](N)CS(=O)(=O)c1ccccc1 11896673 CZSHVGQOIADRBR-VIFPVBQESA-N 213.302 1.198 0 40 BDAB in-vitro OCn1nc(COc2ccccc2)oc1=S 59484599 HZPJNYKWUGUDAB-UHFFFAOYSA-N 238.268 1.734 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@H]1CCCN1 37022731 NCJWFUVOHXYXCM-WDEREUQCSA-N 210.321 1.530 0 40 BDAB OCc1cn(-c2ccc(F)cc2Cl)nn1 52221299 JCETWYTWTMGVHS-UHFFFAOYSA-N 227.626 1.552 0 40 BDAB in-vitro CCCC[C@@H](CC)C(=O)NN1CCOCC1 2737657 FHLQXCJORJWIKY-LLVKDONJSA-N 228.336 1.566 0 40 BDAB CCCC[C@@H](CC)C(=O)N1CCN(C)CC1 20582158 SOETXMUZKMAGLA-GFCCVEGCSA-N 226.364 1.977 0 40 BDAB CN(CCO)c1c(N)cccc1Cl 37383180 DMVMMRGYZVVLDR-UHFFFAOYSA-N 200.669 1.351 0 40 BDAB CC(C)(C)[C@@H](NCC(N)=O)c1cccs1 54417137 AZZGXZVDLXNYOK-JTQLQIEISA-N 226.345 1.910 0 40 BDAB CC(=O)c1cccc(N2C(=O)CCC2=O)c1 12377977 KBPGBAXICYYQQY-UHFFFAOYSA-N 217.224 1.543 0 40 BDAB Oc1nc2c3c4c(sc3ncn2n1)CCCC4 12389975 YQZYLBLGGODHHC-UHFFFAOYSA-N 246.295 1.923 0 40 BDAB Cc1occc1C(=O)N1CCN2CCC[C@H]2C1 27932085 LCGHQHYUZCHXLG-NSHDSACASA-N 234.299 1.508 0 40 BDAB COCCNC(=O)Cc1ccc(Cl)cc1 3093802 PVIHGBNVSWRZGZ-UHFFFAOYSA-N 227.691 1.645 0 40 BDAB COc1ccc([C@@H]2CCN([C@H](C)C(N)=O)C2)cc1 106178113 DJCQMCYREBSNLY-ZYHUDNBSSA-N 248.326 1.358 0 40 BDAB CN[C@H]1CCCN(C(=O)c2ccc(C)nc2C)C1 55331153 TYOIDNFPOWMREY-LBPRGKRZSA-N 247.342 1.522 0 40 BDAB O=C(C1CCCC1)N1[C@H]2CC[C@H]1CC(O)C2 107920077 HUNLNSBSVOIDDX-QWRGUYRKSA-N 223.316 1.691 0 40 BDAB CCOC(=O)c1ccc(NCCCO)nc1 19983241 NUHRANSELZQJLV-UHFFFAOYSA-N 224.260 1.053 0 40 BDAB CCOC(=O)[C@@H](C)NC(=O)c1ccccc1 2149961 OJNMULJHNFYKCF-SECBINFHSA-N 221.256 1.368 0 40 BDAB Cc1c(C=O)n(C)n(-c2ccccc2)c1=O 3278560 ZKLPJDPHUWEVGT-UHFFFAOYSA-N 216.240 1.297 0 40 BDAB COc1ccc2c(c1)C(=O)C[C@@]1(CCNC1)O2 36141061 JVEYMIOXPRHDCX-CYBMUJFWSA-N 233.267 1.393 0 40 BDAB Cc1noc(CNc2ccccc2C(N)=O)n1 36393358 CNUGLGMHGZTNPN-UHFFFAOYSA-N 232.243 1.089 0 40 BDAB OCCCNc1ncnc2sccc12 3440433 BCDNBRIISALMBU-UHFFFAOYSA-N 209.274 1.486 0 40 BDAB CC(C)[C@H](O)[C@@H](NCc1ccccc1)C(=O)O 13353587 NDNFVMQPYXTWOC-NEPJUHHUSA-N 237.299 1.246 0 40 BDAB CCOC(=O)[C@H](C)Oc1ccc(O)cc1 13443184 ILYSHPJWNMPBPE-QMMMGPOBSA-N 210.229 1.723 0 40 BDAB COCCNC(=O)c1cccnc1SC 17321419 KWSCLFVSJMYMSV-UHFFFAOYSA-N 226.301 1.180 0 40 BDAB O=C(NCCc1cccs1)C1CCNCC1 19412940 VLTDHLUJIQCQPV-UHFFFAOYSA-N 238.356 1.406 0 40 BDAB in-vitro c1ccc(CN2CCCNCCC2)cc1 49664215 PAISRCAKNXHMMT-UHFFFAOYSA-N 204.317 1.872 0 40 BDAB O=C(O)c1cc2cc3c(cc2[nH]1)OCCO3 4218750 OGNISQJNVXONKJ-UHFFFAOYSA-N 219.196 1.637 0 40 BDAB CN(CC(=O)NC1CC1)c1cccc(Cl)n1 82461382 XCVLNIUIQPOELN-UHFFFAOYSA-N 239.706 1.450 0 40 BDAB CC[C@H]1CN(CC(=O)NC2CCCC2)CCO1 65622085 GURMGWWFURXMJV-LBPRGKRZSA-N 240.347 1.156 0 40 BDAB Cc1noc(C)c1CN[C@H](C)c1nccn1C 92328795 BABBCYDOISGMFP-SECBINFHSA-N 234.303 1.876 0 40 BDAB O=C(O)CCc1nnc(-c2ccccn2)o1 19780304 UZSDZFKFFIUXJQ-UHFFFAOYSA-N 219.200 1.149 0 40 BDAB in-vitro CSc1ccc(CN(C)[C@H](C)C(N)=O)cc1 15302410 WKVOSWHEKDWKJZ-SECBINFHSA-N 238.356 1.714 0 40 BDAB CC(=O)N1CCN(C(=O)c2ccc(C)cc2)CC1 16291906 DRKSMECTOWRXKP-UHFFFAOYSA-N 246.310 1.299 0 40 BDAB CC1=CCO[C@]12C(=O)Nc1ccccc12 26897600 OARQBMWKFKUXMH-GFCCVEGCSA-N 201.225 1.811 0 40 BDAB COCCCN1CC(n2cc(C)cn2)C1 72253869 IQPJDAITYSBGQP-UHFFFAOYSA-N 209.293 1.085 0 40 BDAB C[C@H]1CCCN(c2nccn3cnnc23)C1 72289766 YYFIALOUUYBVAJ-VIFPVBQESA-N 217.276 1.361 0 40 BDAB C[C@@H](OC(=O)C1=CCCCCC1)C(N)=O 97164145 DFNKBVYVJNOOGX-MRVPVSSYSA-N 211.261 1.294 0 40 BDAB CC[C@@](C)(CC(=O)OC)NCc1cc(C)on1 89942036 YXORGFGGIJAMKM-LBPRGKRZSA-N 240.303 1.804 0 40 BDAB CC[C@H](C)OCC(=O)Nc1cnccc1OC 95433611 HYIKPLFLGKEEHN-VIFPVBQESA-N 238.287 1.844 0 40 BDAB CN[C@H](CO)c1c(F)cccc1Cl 38121308 SZYYDIFLVQCFAJ-MRVPVSSYSA-N 203.644 1.732 0 40 BDAB CC(C)C[C@H](CNC(=O)OC(C)(C)C)C(N)=O 84737320 MCAXXMGJQPNVFP-SECBINFHSA-N 244.335 1.659 0 40 BDAB COC(=O)C(C)(C)[C@@H](N)c1ccccc1 78210736 CMWWHIMPISTSBA-JTQLQIEISA-N 207.273 1.886 0 40 BDAB in-vitro CN1CCN(C(=O)[C@@H]2Cc3ccccc32)CC1 85684523 ARIABCPDTLFPHY-CYBMUJFWSA-N 230.311 1.100 0 40 BDAB CCOC(=O)c1nc2ccccn2c1C 89201533 IFMJYALATKVPJN-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB CCn1nc(N)cc1C(=O)Nc1cccc(F)c1 408716347 LVFSVFOCKKIMAR-UHFFFAOYSA-N 248.261 1.877 0 40 BDAB CC[C@H]1c2cccn2CCN1C(=O)CN(C)C 72368187 GUKWIRDEILNMIK-NSHDSACASA-N 235.331 1.343 0 40 BDAB Cc1ccc(F)c2c1ncc1c(=O)n(C)[nH]c12 64874836 FBBLSCZIWPKMIO-UHFFFAOYSA-N 231.230 1.862 0 40 BDAB CCNC(=O)c1ccn(-c2ccccc2)n1 30872024 OMBXTUMYKPKSBM-UHFFFAOYSA-N 215.256 1.622 0 40 BDAB COc1cc(CNCC(OC)OC)ccc1O 3847439 IMOOKUBCIPWRMQ-UHFFFAOYSA-N 241.287 1.109 0 40 BDAB biogenic CC(C)CNc1c(N)ncnc1Cl 217582958 ZFZGMCRSCXJGSN-UHFFFAOYSA-N 200.673 1.780 0 40 BDAB CCOC(=O)Cc1ccc2c(n1)NCCC2 71260694 XAGQBVVLZDCQOH-UHFFFAOYSA-N 220.272 1.545 0 40 BDAB O=C(O)COc1ccn(-c2ccccc2)n1 217888414 UKKQWMDGLJOBBB-UHFFFAOYSA-N 218.212 1.336 0 40 BDAB COC(=O)Cc1ccc2[nH]c(=O)cc(C)c2c1 217774976 GNVNFKWJWUKZLL-UHFFFAOYSA-N 231.251 1.552 0 40 BDAB CN1CCC[C@H](Cc2cnc(C(=O)O)cn2)C1 72344044 MFFRZZJVXWXOSV-SECBINFHSA-N 235.287 1.059 0 40 BDAB O=C(O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1 38541103 AXMORFSBDKDFHD-VXNVDRBHSA-N 228.631 1.609 0 40 BDAB CN(C)CC(=O)NC1(Cc2ccccc2)CC1 188884481 OGQWCIVRYQPGPA-UHFFFAOYSA-N 232.327 1.440 0 40 BDAB COC(=O)Cc1nnc(-c2ccsc2)o1 70451413 NGVMFGAKMGRNOQ-UHFFFAOYSA-N 224.241 1.514 0 40 BDAB N=C(N)NCCc1ccccc1Br 71551275 NYEOOBSMEKTBRR-UHFFFAOYSA-N 242.120 1.475 0 40 BDAB CC(C)(C)C(=O)N1C(=N)O[C@H]2CSC[C@@H]21 72397926 JWWJVBHRVHIJSG-BQBZGAKWSA-N 228.317 1.310 0 40 BDAB N[C@H](c1ccc2c(c1)OCO2)C(F)(F)F 71521113 JXLZUZPJXBKHRS-MRVPVSSYSA-N 219.162 1.977 0 40 BDAB O=C(NCCc1ccccc1)c1cnco1 82309007 SYGSWCDAXSFDTG-UHFFFAOYSA-N 216.240 1.647 0 40 BDAB CCN[C@@H]1C(C)=N[C@@H]2C[C@@H](C(=O)OC)CC[C@H]12 222353919 PLYJHDWWKOTOCG-NNYUYHANSA-N 238.331 1.397 0 40 BDAB CC(C)(C)CCN1CCN(CCO)CC1 49773769 CSBJRNMYSPWCQK-UHFFFAOYSA-N 214.353 1.033 0 40 BDAB CCOC(=O)c1nc(C(F)(F)F)oc1N 199567711 FTGJHAIDIKCNOA-UHFFFAOYSA-N 224.138 1.452 0 40 BDAB COc1ccc(S(=O)(=O)O)c(CCF)c1 199760307 AXZJGGGQKSOLQY-UHFFFAOYSA-N 234.248 1.454 0 40 BDAB COc1cccc([C@@H](C)n2cc(C(=O)O)nn2)c1 96510200 WIGGRJIDSFMKKP-MRVPVSSYSA-N 247.254 1.594 0 40 BDAB O=C(O)[C@@H](Oc1ncccn1)c1ccccc1 144442016 AKFJDRTVIPQSLH-JTQLQIEISA-N 230.223 1.681 0 40 BDAB Cc1ccc(Br)c(CN)n1 95761408 UGQKCBFNLLLJCT-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB CSc1nnc(CO)n1-c1ccc(F)cc1 96530458 CGSXNIHVAPMKIX-UHFFFAOYSA-N 239.275 1.621 0 40 BDAB CS(=O)(=O)c1nccn1[C@@H]1C=CCCC1 98016331 ZYGABXWXAMENAG-SECBINFHSA-N 226.301 1.568 0 40 BDAB NCc1cc(Cl)c(Br)cn1 238654282 OMSKXZIJNCYWSY-UHFFFAOYSA-N 221.485 1.956 0 40 BDAB CC(C)n1ccnc1CSc1ncnn1C 97375898 IYAKMJFXIBYDRO-UHFFFAOYSA-N 237.332 1.885 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(C)cc1 242648778 RHJJQEUGCMQWRN-UTUOFQBUSA-N 239.340 1.223 0 40 BDAB O=C(O)[C@H]1C(=O)OC[C@H]1c1ccccc1F 242701942 WUDIKIOWOMDUJV-CBAPKCEASA-N 224.187 1.167 0 40 BDAB C[C@@](O)(C1CCCCC1)[C@@H]1CNCCO1 242575019 NOVWYCUQKFQOHT-NWDGAFQWSA-N 213.321 1.306 0 40 BDAB Cc1cn(C)nc1NCc1ccnn1C 256052068 LUGHQNQLPJSDBR-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1NCCC1(F)F 953095487 CNZJUPQLEWGAHX-ZETCQYMHSA-N 236.262 1.508 0 40 BDAB C[S@@](=O)CCNCc1cccs1 89493115 MRLBDWMWTVXRGH-LBPRGKRZSA-N 203.332 1.216 0 40 BDAB Cc1c(CNc2cnccc2CO)cnn1C 96486278 CMXMTZKLCGOKQR-UHFFFAOYSA-N 232.287 1.228 0 40 BDAB CC(C)[C@H](C)N[C@H](C(N)=O)c1ccccc1 96997498 RRYQFYQGWXRKIM-JQWIXIFHSA-N 220.316 1.847 0 40 BDAB O[C@H]1CCCN(C2COC2)[C@H]1Cc1ccccc1 1615156208 LXPXKAJTUDQYMG-GJZGRUSLSA-N 247.338 1.453 0 40 BDAB N[C@H]1CC[C@H](NC(=O)c2cccc(F)c2)CC1 100809926 XJHJEANHWAZQFA-TXEJJXNPSA-N 236.290 1.825 0 40 BDAB CCn1ncc(C(=O)N2CCC[C@H](C)C2)c1N 1548919466 YRSUDURNEUWJGP-VIFPVBQESA-N 236.319 1.357 0 40 BDAB CN[C@H]1CC[C@H](N(C(C)=O)C2CC2)CC1 242687468 UHAFFGGCWDVZES-XYPYZODXSA-N 210.321 1.528 0 40 BDAB O=C(NCc1ccc(F)cc1F)c1ccno1 1888879174 DATOJTBHOUFJJD-UHFFFAOYSA-N 238.193 1.883 0 40 BDAB CC(C)C(=O)N1N=CC[C@]1(O)c1ccccc1 5380274 AABFFPXDKYZIPL-ZDUSSCGKSA-N 232.283 1.706 0 40 BDAB Cc1ccc(C(=O)NCCCN(C)C)cc1 5543576 FJKKTBYQOBQTGZ-UHFFFAOYSA-N 220.316 1.677 0 40 BDAB CNC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 11919763 OLOKREPGYJVILA-CPCISQLKSA-N 213.277 1.260 0 40 BDAB CC(C)(C)c1ccc(NC(=O)CN)cc1 11956853 VUZQWDZZWBEWCG-UHFFFAOYSA-N 206.289 1.881 0 40 BDAB O=Cc1ccc2c(c1)CCCN2CCO 14988361 CMGMOMMIGKZJDE-UHFFFAOYSA-N 205.257 1.244 0 40 BDAB CC[C@@H](C)NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 19094258 FYTSGHDTYDVNGZ-UTLUCORTSA-N 225.288 1.568 0 40 BDAB COC(=O)COC(=O)C1(C)CCCCC1 158704589 GIXLQEZADPMIBM-UHFFFAOYSA-N 214.261 1.673 0 40 BDAB CC(C)N1CC[C@@H](c2cc(CCO)on2)C1 205701206 OWMWJHWZIGYGAT-SNVBAGLBSA-N 224.304 1.407 0 40 BDAB O[C@@]12CCN(Cc3ccccc3)C[C@H]1C2 100650549 YGOKBUFLKQDCDE-CHWSQXEVSA-N 203.285 1.643 0 40 BDAB O=C(c1cc2ccccc2s1)C(O)O 2559765 JEZFJBVOUSTWPM-UHFFFAOYSA-N 208.238 1.395 0 40 BDAB CC[C@@H](CO)NCc1cccc2c1OCCO2 36168204 WCXPTVZOHIUYCN-NSHDSACASA-N 237.299 1.318 0 40 BDAB Cc1ccc(CNC(=O)c2cccnc2)n1C 36264370 PJKOCRAXNMHDFQ-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB Cc1cc(C)nc(N2C[C@H]3C[C@H](O)C[C@H]3C2)n1 257204580 AVHMZYJVGDORFB-GDNZZTSVSA-N 233.315 1.301 0 40 BDAB CN(C)CCNC(=O)c1ccc(Cl)cc1F 52538983 GRLHUENBMZUJCW-UHFFFAOYSA-N 244.697 1.771 0 40 BDAB O=C(Nc1nncs1)c1ccc(F)nc1 12422974 PBIQYCBTTXTNPQ-UHFFFAOYSA-N 224.220 1.325 0 40 BDAB CC(C)CC(=O)NCC(C)(C)N1CCOCC1 40459640 OEXDYFSSFDEPQA-UHFFFAOYSA-N 242.363 1.260 0 40 BDAB O=C(O)c1cccnc1OC1CCOCC1 40447902 SUARORFCSFZZRU-UHFFFAOYSA-N 223.228 1.338 0 40 BDAB Nc1nnc(SCc2ccno2)s1 8324643 MSIOLFYSDXBHQU-UHFFFAOYSA-N 214.275 1.401 0 40 BDAB CC(C)Nc1nc(Cl)nc(Cl)n1 1579947 JDAPQMINSZDTBM-UHFFFAOYSA-N 207.064 1.999 0 40 BDAB biogenic,in-vitro CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1677646 VLDRFXZMCZDDPJ-JTQLQIEISA-N 221.256 1.209 0 40 BDAB Cc1cc(N[C@H](C)[C@@H]2CCCO2)n2ncnc2n1 31526939 NVJLXQBQTXQIGB-ZJUUUORDSA-N 247.302 1.412 0 40 BDAB O=C(CSC1=NCCS1)N1CCCC1 3287289 AEXDILAFABJTEJ-UHFFFAOYSA-N 230.358 1.445 0 40 BDAB CC(C)(CN)C(=O)NC[C@@H]1Cc2ccccc2O1 51087052 ZRUSXKUOWNOTQE-NSHDSACASA-N 248.326 1.091 0 40 BDAB COC(=O)c1cnc(-n2cncn2)c(Cl)c1 4039823 BZVWWNMYSJSZFU-UHFFFAOYSA-N 238.634 1.102 0 40 BDAB S=C(Nc1ccccc1)Nc1nnn[nH]1 6616065 MSNXAAOGUWHKBF-UHFFFAOYSA-N 220.261 1.009 0 40 BDAB N=C(N)SCCNC(=O)c1ccccc1 6864000 NMTYCCPOMMWOJM-UHFFFAOYSA-N 223.301 1.043 0 40 BDAB C[C@H]1CCc2ccccc2N1S(N)(=O)=O 36924427 POPNKFLRJQHYNE-QMMMGPOBSA-N 226.301 1.031 0 40 BDAB in-vitro O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1CN2 101779439 BLRRVAJWVRVYFD-OLZOCXBDSA-N 246.310 1.759 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@H]1CCCCN1 37083408 YQYBCJAUKBYARM-VXGBXAGGSA-N 224.348 1.920 0 40 BDAB CC[C@@H](Nc1ccc2c(c1)CCC2)C(N)=O 61676419 TVUPAIUTWIJKNE-GFCCVEGCSA-N 218.300 1.851 0 40 BDAB CSCC(=O)N[C@@H](C)c1cnn(C)c1C 47491985 RZGTWCDXSVALFF-ZETCQYMHSA-N 227.333 1.269 0 40 BDAB Cc1ccc(C(=O)N(CC(=O)O)C2CC2)c(C)c1 37588406 MEAUBPZDHILZRS-UHFFFAOYSA-N 247.294 1.993 0 40 BDAB CCn1ccc(CNc2cc(C)n(C)n2)n1 20350830 OIRCNIURNGEDRA-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Cc1c(CCC(N)=O)c(=O)oc2cc(O)ccc12 1237942 KXDRYBNDWROSKU-UHFFFAOYSA-N 247.250 1.225 0 40 BDAB O=C1CSC(=O)N1CNc1ccccc1 1231237 IKWWSSJBLGGDGY-UHFFFAOYSA-N 222.269 1.751 0 40 BDAB O=C(O)[C@@H]1O[C@H]1c1ccc(Br)cc1 67801473 ZKCWMIQZGVVZPR-JGVFFNPUSA-N 243.056 1.974 0 40 BDAB CN1C(=O)COc2cc(Br)cnc21 34769918 LPNOVPUBJZCETM-UHFFFAOYSA-N 243.060 1.199 0 40 BDAB in-vitro O=C(NC1CCCC1)c1ccc2oc(=O)[nH]c2c1 21634839 IXARVRXETAKJFJ-UHFFFAOYSA-N 246.266 1.794 0 40 BDAB CCOC(=O)N[C@@H](O)C(=O)c1ccc(C)cc1 27016142 UAYXFBBCLHNSJM-NSHDSACASA-N 237.255 1.242 0 40 BDAB Cc1ccc(NC(=O)c2cn[nH]c2N)c(C)c1 26475509 ABFFGXYUXXKZON-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB Clc1cnn(CCC2CCNCC2)c1 108329799 KLNZADVNHPSAKI-UHFFFAOYSA-N 213.712 1.926 0 40 BDAB CCO[C@H](CN)c1ccc(OC)cc1OC 62711886 OUYFDOBLIWNFRX-GFCCVEGCSA-N 225.288 1.740 0 40 BDAB Cc1ccc(CNC(=O)[C@@H](C)n2cncn2)cc1 27580195 LNCDSMPUCOYEFI-LLVKDONJSA-N 244.298 1.464 0 40 BDAB CC(C)CC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2 13139030 QNFBGSRYSXUQSX-UHFFFAOYSA-N 249.314 1.633 0 40 BDAB CCN(C)CCNC(=O)Nc1ncccc1C 49337567 XGLCFPCDZAYNGS-UHFFFAOYSA-N 236.319 1.463 0 40 BDAB C[C@]1(O)[C@@H]2COC[C@@H]2CC[C@@H]1N1CCCCC1 16102216 IGEZJEREOXOJJR-CRWXNKLISA-N 239.359 1.648 0 40 BDAB CC1(C)Oc2ccc(NC(N)=O)cc2O1 6668268 OGOSFUNPZAUJSP-UHFFFAOYSA-N 208.217 1.685 0 40 BDAB O=C(O)c1nnc2sc(-c3ccccc3)nn12 20136210 ZWJVDBHWLLLJLO-UHFFFAOYSA-N 246.251 1.551 0 40 BDAB C[C@H]1CCC[C@@H](C)N1NC(=S)NC1CC1 15348263 NZHCSTAFMNHJKM-DTORHVGOSA-N 227.377 1.791 0 40 BDAB CC(C)CN(C(=O)c1cn[nH]n1)C1CC1 82432765 HVINIEXFWSADKC-UHFFFAOYSA-N 208.265 1.065 0 40 BDAB CCOc1cccc2c1OC[C@H](C(=O)OC)C2 69840411 YMZJOMHEXKBYGQ-SNVBAGLBSA-N 236.267 1.809 0 40 BDAB CC[C@H]1Oc2ccc(C=O)cc2NC1=O 19755504 RCHOGAXSFAZLRK-SECBINFHSA-N 205.213 1.609 0 40 BDAB CCCCNC(=O)CCC(=O)NCCC(C)C 9434842 DQFWHSKELODYGU-UHFFFAOYSA-N 242.363 1.845 0 40 BDAB NC(=O)CN1CC[C@H](COCc2ccccc2)C1 96441564 DXDPHXUORYFDCX-ZDUSSCGKSA-N 248.326 1.010 0 40 BDAB COC(=O)NCCC(=O)N(C)[C@H](C)CC(C)C 84456932 VZOCPNAZVVUPGX-SNVBAGLBSA-N 244.335 1.626 0 40 BDAB Cc1[nH]c2ccccc2c1Cc1nnn[nH]1 95194125 TUCGTLSAODGWOK-UHFFFAOYSA-N 213.244 1.580 0 40 BDAB CC(C)Sc1nnnn1C1CCOCC1 78531608 RZYCEPXIQOLHBB-UHFFFAOYSA-N 228.321 1.525 0 40 BDAB C[C@H](C(N)=O)N1CC[C@H](c2cccc(F)c2)C1 78516525 HIAJEVGYKSIRLP-KOLCDFICSA-N 236.290 1.489 0 40 BDAB O=C(CC1OCCO1)c1c(F)cccc1F 85652225 COJVVNASIDEXJG-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB CCCS(=O)(=O)NCCc1ncc(C)s1 74881087 QCVUEMLCOVGHFH-UHFFFAOYSA-N 248.373 1.323 0 40 BDAB O[C@H]1CCCC[C@H]1NCC1CCOCC1 52172715 ONMYUCNDOMJZAC-NEPJUHHUSA-N 213.321 1.306 0 40 BDAB Cc1[nH]ccc1C(=O)N1CC[C@@H](c2ncon2)C1 1558314273 LZARKOCXWQFGQB-SECBINFHSA-N 246.270 1.336 0 40 BDAB C[P@@](=O)(O)Oc1ccc(C(=O)O)cc1 3849350 YRWCWXSJNGMMMA-UHFFFAOYSA-N 216.129 1.579 0 40 BDAB biogenic O=C1C=C(Nc2cccc3cccnc23)CN1 524733839 UTQNPIDNANKINM-UHFFFAOYSA-N 225.251 1.660 0 40 BDAB COc1cc2c(cc1OC)C([C@H](C)N)=NCC2 36724818 YASRSAKSZWANLU-QMMMGPOBSA-N 234.299 1.396 0 40 BDAB Cc1noc([C@H]2CCCN2Cc2cncn2C)n1 72357402 FVXYLRBCBOYSDP-LLVKDONJSA-N 247.302 1.449 0 40 BDAB CC(C)n1ncc(Cl)c1CC(=O)O 72209709 VVPMQGACWXCTSK-UHFFFAOYSA-N 202.641 1.745 0 40 BDAB FC(F)(F)Oc1cccc(N2CCNCC2)c1 37408734 ROLJHVUEZZXDFL-UHFFFAOYSA-N 246.232 1.995 0 40 BDAB C[C@@H](N)C(=O)N1CCC[C@@H]2CCCC[C@@H]21 36827046 YGQOSTJHICZNQM-VWYCJHECSA-N 210.321 1.515 0 40 BDAB O=C(O)c1cc(COCC2CCC2)[nH]n1 72226144 HWKKTCBFXOSLQN-UHFFFAOYSA-N 210.233 1.425 0 40 BDAB c1ncc(Nc2nccc([C@H]3CCCN3)n2)cn1 72376746 QKIAKZDZZKCMLJ-SNVBAGLBSA-N 242.286 1.435 0 40 BDAB CCc1cnc(NC(=O)CN(C)C(C)C)s1 81229207 WCQVPNLJUYMDCB-UHFFFAOYSA-N 241.360 1.984 0 40 BDAB CCO[C@@H]1C[C@](O)(CNC(=O)C(C)C)C1(C)C 195579286 JJSYXFHIVIBVOU-MFKMUULPSA-N 243.347 1.325 0 40 BDAB COC(=O)c1ccc(C(=O)N(C)C)s1 42751976 ULOWHROKAXBURU-UHFFFAOYSA-N 213.258 1.237 0 40 BDAB O=C(CCCc1ccccc1)NCC1(CO)CC1 49461764 DKLKGRSHVNUVRN-UHFFFAOYSA-N 247.338 1.898 0 40 BDAB C[C@@H](CO)c1ccc2c(c1)OCCCO2 41217263 ZYIGARIBZMOAAH-VIFPVBQESA-N 208.257 1.944 0 40 BDAB c1c[nH]c(-c2nc([C@H]3CCCN3)no2)c1 96516146 XROOZUDKNDKYTD-SSDOTTSWSA-N 204.233 1.489 0 40 BDAB Cc1cc(C(=O)N2CCC3(CC2)CC3)no1 96051078 OUNFWUOWXSAUCK-UHFFFAOYSA-N 220.272 1.999 0 40 BDAB C/C=C(/C)C(=O)N1CC[C@@](C)(C(=O)O)C1 97231263 LBCNDVYEXMWSME-LAUIRUGDSA-N 211.261 1.276 0 40 BDAB C[C@@H]1CC[C@@H](COC(=O)c2cscn2)O1 96485704 IVKUDILQJHBHRI-SFYZADRCSA-N 227.285 1.867 0 40 BDAB O=C(c1ccoc1)N1CCC2(CCCN2)CC1 96049362 GJHGVQMRVZVXQG-UHFFFAOYSA-N 234.299 1.638 0 40 BDAB NCCN1CCC(Oc2ccc(O)cc2)CC1 242547849 KWKZMBDBELIFQC-UHFFFAOYSA-N 236.315 1.194 0 40 BDAB Cn1cc(-c2nc(CC3CC3)cs2)nn1 653472950 FZWQWKDRPHZMMW-UHFFFAOYSA-N 220.301 1.891 0 40 BDAB C[C@H]1CN(C(=N)C(F)(F)F)C[C@H](C)N1 725325681 AGDWXLMFJKFXKD-WDSKDSINSA-N 209.215 1.208 0 40 BDAB OCc1c(Br)cnn1CCF 685936154 HTSIJXSSKXMZMA-UHFFFAOYSA-N 223.045 1.107 0 40 BDAB CC(C)Cc1noc(CN2CCSCC2)n1 47988176 ZAPROIMTMMOLIQ-UHFFFAOYSA-N 241.360 1.817 0 40 BDAB CC(C)(C)OC(=O)N1CCC2(CC2)[C@H](N)C1 82359734 DYYUVURUYSMADW-SECBINFHSA-N 226.320 1.735 0 40 BDAB Cc1n[nH]c2nc(Cl)cc(C(=O)O)c12 107152150 BUMUPYRLXQJSDX-UHFFFAOYSA-N 211.608 1.618 0 40 BDAB O=C(O)C1CCN(c2nnc3ccccn23)CC1 582469081 WZAJBFZNOXDAAB-UHFFFAOYSA-N 246.270 1.030 0 40 BDAB CCS(=O)(=O)C[C@@H](C)NCc1ccco1 95396766 VZBZUORFFZPXKB-SECBINFHSA-N 231.317 1.192 0 40 BDAB O=C(N[C@H]1CCCN(CC2CCC2)C1)C1CC1 1006513559 CLGQKAFURUZVPM-ZDUSSCGKSA-N 236.359 1.777 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](O)[C@@H]2C[C@H]2C1 250600728 YLHSUKDRBRKUDQ-YIZRAAEISA-N 213.277 1.234 0 40 BDAB C[C-]1CC(C(=O)O)=[N+](C(=O)OC(C)(C)C)C1 1560405441 YBQMISNXVSSQOR-UHFFFAOYSA-N 227.260 1.458 0 40 BDAB O=C(O)CC[C@@H]1OC(=O)C(O)=C1c1ccccc1 31158967 PPZVSYXNLXFYAD-VIFPVBQESA-N 248.234 1.746 0 40 BDAB biogenic,in-vitro CCOC(=O)NC(=S)c1cccnc1 5325833 UPBBBJDIGDNKFU-UHFFFAOYSA-N 210.258 1.503 0 40 BDAB C[C@@H]1Oc2ncc(Br)cc2NC1=O 5587165 JPBNFXGXNDXILC-BYPYZUCNSA-N 243.060 1.564 0 40 BDAB CC[C@@H](C)[C@@H](N)C(=O)N1CCC(C)CC1 19489290 ABKYPXAITGORTR-GHMZBOCLSA-N 212.337 1.618 0 40 BDAB CCCN(CCC)C(=O)CCC(=O)O 20205389 VHSXMWPTPBCNHB-UHFFFAOYSA-N 201.266 1.500 0 40 BDAB in-vitro COc1ccc(OC)c(C(=O)N(C)C)c1 32676024 ODRCQFDKAPYCDV-UHFFFAOYSA-N 209.245 1.406 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2C)C1 1888901063 VHPFNWZDTKNUTH-GFCCVEGCSA-N 247.294 1.517 0 40 BDAB CCOC(=O)N1N=C(C)C[C@@]1(O)c1cccnc1 77523 WSXGICXFOHUKBU-GFCCVEGCSA-N 249.270 1.465 0 40 BDAB CC(C)N1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 40162933 AWUYFGAFMDHVRA-CMPLNLGQSA-N 248.282 1.464 0 40 BDAB biogenic CCc1cccc(C)c1NS(C)(=O)=O 29496 KTEDUWHUFICEBX-UHFFFAOYSA-N 213.302 1.929 0 40 BDAB CCn1ccc(C(=O)NCc2ccncc2)n1 28576004 NGMRHBKTOTVHOK-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB CCOC(=O)c1cc(-c2ccc(OC)nc2)on1 1857794058 DYZYSYVITOMSFC-UHFFFAOYSA-N 248.238 1.922 0 40 BDAB COc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1 256649 ANNYQLWWOKDEJI-UFBFGSQYSA-N 234.255 1.548 0 40 BDAB CCN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 8428780 VJXUCYQHEOPTFL-ZDUSSCGKSA-N 232.283 1.864 0 40 BDAB Cc1ccc(CN2C(=O)[C@H]3CCCN3C2=O)cc1 40475844 JCGBDHDEOULXQC-GFCCVEGCSA-N 244.294 1.922 0 40 BDAB CN[C@@H](COC)Cc1ccc(F)cc1F 50886211 VOPKICKDORISFL-SNVBAGLBSA-N 215.243 1.742 0 40 BDAB CCCNc1nc(Cl)nc2c1cnn2C 1562336 QQFIPGOFWNNYIB-UHFFFAOYSA-N 225.683 1.839 0 40 BDAB COc1ccc(-c2nc(N)c3nc[nH]c3n2)cc1 1628380 SZCRELSBSYPEIO-UHFFFAOYSA-N 241.254 1.611 0 40 BDAB Oc1cc(-n2cccn2)c(O)cc1-n1cccn1 1629851 NEKFXNXCGBONEV-UHFFFAOYSA-N 242.238 1.469 0 40 BDAB NNc1ccc(-c2cc3ccccc3[nH]2)nn1 4090082 CZJPJQPQMTXUKR-UHFFFAOYSA-N 225.255 1.911 0 40 BDAB OC(O)(C(F)(F)F)C(F)(F)Cl 4329289 KODPWAQOSRGQFM-UHFFFAOYSA-N 200.490 1.061 0 40 BDAB NC(=O)NC(=O)Cc1cccc2ccccc12 1653006 KATFHABDBYCVHW-UHFFFAOYSA-N 228.251 1.577 0 40 BDAB CCCc1cc2c(cc1NC(N)=O)OCO2 8816120 SJWQNCPWQYOOLO-UHFFFAOYSA-N 222.244 1.858 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1cccnc1 32647269 GAJPDZLOFVTUTN-MWLCHTKSSA-N 247.298 1.182 0 40 BDAB CC(C)(C)CC(=O)NCc1nnc2ccccn12 32721435 UCRCDIGKMQSLQU-UHFFFAOYSA-N 246.314 1.782 0 40 BDAB NCCc1ccc(N)c(Br)c1 224955796 RLMMXSZEXZMZBZ-UHFFFAOYSA-N 215.094 1.533 0 40 BDAB CC(=O)NC(=S)Nc1ccccc1O 9064197 ZIZPBYCWCHDDNV-UHFFFAOYSA-N 210.258 1.225 0 40 BDAB Nn1cnnc1SC(=O)c1ccc(F)cc1 41107557 MTGICXREFCEVJL-UHFFFAOYSA-N 238.247 1.064 0 40 BDAB CN(C)C(=O)c1c[nH]nc1-c1ccc(F)cc1 32904165 UQADGGGAHHJYIV-UHFFFAOYSA-N 233.246 1.918 0 40 BDAB CCNC(C)(C)C(=O)NCC1CCCC1 61288898 OBHQLWXQDNMTKX-UHFFFAOYSA-N 212.337 1.681 0 40 BDAB O=C(NCCN1CCCCC1)c1ccco1 808195 OLLYJWXZDDJDOV-UHFFFAOYSA-N 222.288 1.495 0 40 BDAB COc1ccccc1-n1cccc1CN 23993769 MTOIUXCEXSSAOX-UHFFFAOYSA-N 202.257 1.945 0 40 BDAB CC(=O)NCCc1ccc(C(=O)O)s1 57347516 NFMNGIXVTONKGU-UHFFFAOYSA-N 213.258 1.125 0 40 BDAB CC(=O)N(C)Cc1nc2ccccc2[nH]1 21785201 MSIPMOPYLXCWEW-UHFFFAOYSA-N 203.245 1.541 0 40 BDAB COc1cc(/C=C/CO)cc(OC)c1OC 2003946 HZDDMDAKGIRCPP-SNAWJCMRSA-N 224.256 1.718 0 40 BDAB biogenic,in-vitro CCOCCN1CC[C@@H](OC(C)=O)[C@H](C)C1 2272086 MHUCZGOYYLQXQM-ZYHUDNBSSA-N 229.320 1.296 0 40 BDAB COc1ccc(OC)c(CNC(=O)C(C)C)c1 12893143 BNJWBOHJNWDDEX-UHFFFAOYSA-N 237.299 1.976 0 40 BDAB CCNC(=O)Nc1cc(C(=O)NCC)ccc1C 48487879 QSZQOZOTINDTOC-UHFFFAOYSA-N 249.314 1.886 0 40 BDAB COCCNC(=S)N[C@H]1CCCC[C@H]1C 13822410 DBEVOLKDODSPSD-ZJUUUORDSA-N 230.377 1.676 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2nc(C)c(C)o2)c1 69571414 AHJPRPHMTBLEIQ-SNVBAGLBSA-N 248.330 1.975 0 40 BDAB Cc1nc2cc(CCC(=O)O)ccc2n(C)c1=O 66444935 PFALMQVOXOIMHL-UHFFFAOYSA-N 246.266 1.259 0 40 BDAB COc1cc(CC(=O)O)c(F)cc1O 5998863 JPDCBZYVMUTEFB-UHFFFAOYSA-N 200.165 1.167 0 40 BDAB Cc1ccc2c(c1)CCCN2CC(N)=O 7214075 MCNPBTSTTXHPDG-UHFFFAOYSA-N 204.273 1.233 0 40 BDAB C[C@H](Oc1ccc2c(c1)CCCC2)C(N)=O 61679947 WKBANPITMMOAIK-VIFPVBQESA-N 219.284 1.818 0 40 BDAB C[C@@H]1CCC[C@H](NC[C@](C)(O)CN(C)C)[C@@H]1C 96004783 KVNDNPJAAZSNJB-MQYQWHSLSA-N 242.407 1.713 0 40 BDAB CCn1cc(CNC(=O)CC(C)C)cn1 27918857 MUWZPNDJYNRFJC-UHFFFAOYSA-N 209.293 1.565 0 40 BDAB Cc1nsc(N[C@@H]2CCCC[C@H]2O)n1 83648541 WAMJLXZXJTUDPS-HTQZYQBOSA-N 213.306 1.562 0 40 BDAB CN1CCN(c2cnccn2)Cc2ccccc21 97001000 SYHIVRXRPYIMLX-UHFFFAOYSA-N 240.310 1.933 0 40 BDAB C=COCCOC(=O)c1ccc(C)[nH]c1=O 97113114 XDEKXOJBUYNRIJ-UHFFFAOYSA-N 223.228 1.000 0 40 BDAB C[C@H](CO)NC(=O)CCn1ccc2ccccc21 97202960 MZOGNUWHGMVQTR-LLVKDONJSA-N 246.310 1.528 0 40 BDAB Cc1ccoc1C(=O)N1CCCC[C@H]1[C@H](C)O 97232735 TZBKUKWIFITDMR-QWRGUYRKSA-N 237.299 1.964 0 40 BDAB C/C(=C\C(=O)N[C@@H]1CCCC[C@@H]1O)C1CC1 95441362 DOVDOXIBBHLHAL-DGTDAXKGSA-N 223.316 1.762 0 40 BDAB COC(=O)c1cnc(C(F)(F)F)nc1Cl 95774451 UBUJNUMBHIGYMT-UHFFFAOYSA-N 240.568 1.935 0 40 BDAB O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cccnc1 95961789 QOSLBJKYOWQZLE-SCZZXKLOSA-N 234.255 1.065 0 40 BDAB CC(C)c1ccc(C(=O)O[C@@H](C)C(N)=O)s1 95940566 GYSVQQRZIZQALG-ZETCQYMHSA-N 241.312 1.902 0 40 BDAB Cn1nc(N)cc1CN1CCC[C@H]2C=CC=C[C@H]21 408716206 JZTVLSVPTFLIMS-DGCLKSJQSA-N 244.342 1.709 0 40 BDAB COCCCNc1ncc(C(=O)OC)c(C)n1 38701137 XHYCZNJTCCMYMK-UHFFFAOYSA-N 239.275 1.020 0 40 BDAB COc1nc(C)cc(NCCc2cc[nH]n2)n1 1515956273 LNTPSOHXJZWNGQ-UHFFFAOYSA-N 233.275 1.171 0 40 BDAB CN(Cc1ccncc1)C[C@H]1CCCN1 36776479 PWLURDIYQNTCNW-GFCCVEGCSA-N 205.305 1.265 0 40 BDAB N[C@@H](CO)c1ccccc1Br 38124690 VUSFGKBTMASDCO-QMMMGPOBSA-N 216.078 1.441 0 40 BDAB Cc1nc(Cn2cc(C(=O)O)cn2)cs1 36777938 CONZQYQLWAAMNI-UHFFFAOYSA-N 223.257 1.395 0 40 BDAB COCCCOc1ccc(C(=O)O)cn1 37747046 XNSDREBZJORDTN-UHFFFAOYSA-N 211.217 1.195 0 40 BDAB in-vitro Cc1ccc(CNC(=O)c2nnsc2C)o1 72239941 CWROZIHWTMKIGJ-UHFFFAOYSA-N 237.284 1.678 0 40 BDAB OCCc1ccc(I)nc1 72225943 HCEXOVIVMGMYBW-UHFFFAOYSA-N 249.051 1.221 0 40 BDAB O=S1(=O)CCc2[nH]c3c(F)cccc3c2C1 83728727 LJUPZURXFKAYJP-UHFFFAOYSA-N 239.271 1.778 0 40 BDAB CNC(=O)c1cc2c(cc1Cl)OCCO2 41126394 HVJOQYLCLDXWOJ-UHFFFAOYSA-N 227.647 1.471 0 40 BDAB C[C@H]1CCCc2cc(C(=O)O)c(=O)[nH]c21 43404578 ZCJIVMSMKXYUIY-LURJTMIESA-N 207.229 1.513 0 40 BDAB COc1ccc([C@@H]2C[C@H](O)CCN2)cc1OC 41278401 VDHXXHSCTRTPAC-MNOVXSKESA-N 237.299 1.489 0 40 BDAB OCC1(NC[C@@H]2C[C@H]3C=C[C@@H]2C3)CCOCC1 195537224 MCHHVLUDGJROQR-XQQFMLRXSA-N 237.343 1.330 0 40 BDAB O=C([C@@H]1CCCO1)N1C[C@H]2CCCC[C@@H]2C1 89818821 GOICFILHBGHJEN-UTUOFQBUSA-N 223.316 1.814 0 40 BDAB COC(=O)c1ccc2c(c1)nc1n2CCOC1 226251975 RCRARUIWCXPORZ-UHFFFAOYSA-N 232.239 1.353 0 40 BDAB CC[C@@H]1CCCCN1CCCNC(=O)COC 222978800 WEFGVHATJIWALR-GFCCVEGCSA-N 242.363 1.404 0 40 BDAB CC(=O)c1cc([C@H]2CCNC(=O)C2)ccc1N 199774646 DMFJHMLZFOXIEG-JTQLQIEISA-N 232.283 1.465 0 40 BDAB C[Si](C)(C)n1nnn(-c2ccccc2)c1=O 195770707 JFKKCQBOYLNEDE-UHFFFAOYSA-N 234.335 1.112 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@H]2C1 95707238 QUMADJAHTIPMBM-BDAKNGLRSA-N 225.288 1.832 0 40 BDAB CCOC(=O)CCCCOc1nc(C)no1 96416335 GYRKHOJQHGFEDV-UHFFFAOYSA-N 228.248 1.490 0 40 BDAB c1c2c(nn1C1CCOCC1)C[C@@H]1CC[C@H]2N1 96510258 MHOCOXZBRWOYKQ-JOYOIKCWSA-N 233.315 1.584 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CC[C@H](O)C2)C1(C)C 98016411 PJEMFWVXBCGZIY-TUAOUCFPSA-N 237.343 1.818 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccsc1 95942465 SKHDMTAEEVBFQP-BDAKNGLRSA-N 211.286 1.224 0 40 BDAB CCOc1cccc([C@H]2CNC[C@H]2CO)c1 98089108 NCURIUZGZLBULX-WCQYABFASA-N 221.300 1.381 0 40 BDAB NCC(=O)c1ccc(C(F)(F)F)cn1 95628554 MGPDBDGGEDFZRM-UHFFFAOYSA-N 204.151 1.242 0 40 BDAB CCOC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1 98089612 JASVXEYIDKFYPJ-OLZOCXBDSA-N 233.311 1.895 0 40 BDAB Cc1nnc(CNC(=O)[C@H]2CC2(C)C)s1 540948223 FPBWPMCASBPLKH-SSDOTTSWSA-N 225.317 1.509 0 40 BDAB c1cnc(N2CCC[C@H](Cc3cc[nH]n3)C2)cn1 257343116 ZRNLPVXHLMKTKC-LLVKDONJSA-N 243.314 1.659 0 40 BDAB COc1ccc(CN2C[C@H]3C[C@H]2CN3)cc1 255984142 KUUJGYZFZYKMST-NEPJUHHUSA-N 218.300 1.241 0 40 BDAB CCOC(=O)c1cc2c(C)ccnc2[nH]c1=O 642882575 NXIOQZQIEMOXKV-UHFFFAOYSA-N 232.239 1.408 0 40 BDAB COc1cccc([C@@H](CNC(C)=O)OC)c1 96389679 PKKQZRNSJSCVER-GFCCVEGCSA-N 223.272 1.519 0 40 BDAB CC(C)(C)OC(=O)NC1(C(F)F)CNC1 575631113 YEMNYXAJDCUWRF-UHFFFAOYSA-N 222.235 1.118 0 40 BDAB c1cc2c(c(N[C@H]3CCOC3)c1)OCC2 653465269 ZKQZTIUPLNOXPT-JTQLQIEISA-N 205.257 1.822 0 40 BDAB Cc1nc(C2CC2)cc(N2CCC[C@@H](N)C2)n1 575415066 NMNSSEYTETZRFN-LLVKDONJSA-N 232.331 1.590 0 40 BDAB CCN(CC)C(=O)COc1ccc(C(=N)N)cc1 62714658 ROYRDCMIZYSMCD-UHFFFAOYSA-N 249.314 1.218 0 40 BDAB OCc1cc(F)c(OCCF)c(F)c1 87776003 NIRLCQSUNARGDJ-UHFFFAOYSA-N 206.163 1.805 0 40 BDAB COCCNC(=O)[C@H]1CCCc2ccccc21 12901246 RUDAECWBPLKMEA-ZDUSSCGKSA-N 233.311 1.869 0 40 BDAB CCOc1ccc(N2C[C@@H](CN)OC2=O)cc1 19669133 LHCNCRIXJLAAQT-LLVKDONJSA-N 236.271 1.369 0 40 BDAB O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)N1CCCCC1 5351988 HLXNUEBLPVNHKS-ROHXPCBUSA-N 249.310 1.197 0 40 BDAB Cc1ccccc1NC(=O)[C@H]1CCCNC1 19408808 PCKQAGANWWJAKB-NSHDSACASA-N 218.300 1.933 0 40 BDAB Cc1cccc(NC(=O)CNC2CC2)c1 19405093 FEJQDIMBWJGMBB-UHFFFAOYSA-N 204.273 1.686 0 40 BDAB CN(Cc1ccccc1)C(=O)[C@H]1CCCNC1 19410556 LLIJVFXHWWTBCP-ZDUSSCGKSA-N 232.327 1.645 0 40 BDAB COc1cc(CC(=O)O)c(Cl)cc1N 168537564 CGFLEJDFLPROGW-UHFFFAOYSA-N 215.636 1.558 0 40 BDAB O=C1OCC/C1=C\c1ccc2c(c1)OCO2 1591949 UZLHPXPKYRQXJV-WEVVVXLNSA-N 218.208 1.746 0 40 BDAB CCCCNC[C@H](O)COCC(C)C 5419924 ZOEXNPHIIILWEF-NSHDSACASA-N 203.326 1.410 0 40 BDAB Cc1sc(=O)n(CC(=O)O)c1-c1ccccc1 21948916 DTMVALWVCPHSKB-UHFFFAOYSA-N 249.291 1.970 0 40 BDAB CN(C)CCNC(=O)c1ccc2c(c1)CCCC2 74946454 ITFDMLCMKDHNJV-UHFFFAOYSA-N 246.354 1.857 0 40 BDAB CC(C)(C)NC[C@@H](O)COC(C)(C)C 7636321 CYBFOGMTGJFDGA-SECBINFHSA-N 203.326 1.551 0 40 BDAB O[C@@H]1CCCC[C@H]1N1CCN(C2CCC2)CC1 309982564 GVMGTTQVGPMPSI-ZIAGYGMSSA-N 238.375 1.460 0 40 BDAB CCOC(=O)[C@H]1CCCC1(OC)OC 585150703 YJKRNPDZICFORT-MRVPVSSYSA-N 202.250 1.339 0 40 BDAB CN1CCN(c2nc3ccccc3[nH]2)CC1 20130244 SWGOGZZKIMYIKE-UHFFFAOYSA-N 216.288 1.315 0 40 BDAB O=C(Nc1nncs1)c1ccccc1O 48199 KZUHYSRWKTWZBK-UHFFFAOYSA-N 221.241 1.496 0 40 BDAB Cc1cc(C(=O)N2CCOCC2)ccc1N 20195112 DOPYUBBZBYVKGA-UHFFFAOYSA-N 220.272 1.050 0 40 BDAB in-vitro N=C(N)c1ccccc1OC(F)(F)F 122328 BTANPKGHNRNSDV-UHFFFAOYSA-N 204.151 1.869 0 40 BDAB in-vitro CCNC(=S)Nc1ccc(C(=O)OC)cc1 134321 QGGJOJQYQXUGPT-UHFFFAOYSA-N 238.312 1.780 0 40 BDAB O=C(NC1CC1)C(Cl)(Cl)Cl 166888 FNDKXHAPJQCBMA-UHFFFAOYSA-N 202.468 1.635 0 40 BDAB C[C@H]1CO[C@H](C)CN1Cc1nnsc1Cl 106049003 WFCPFRCXTJZDAM-NKWVEPMBSA-N 247.751 1.801 0 40 BDAB COCCN1CCC(CN2CCCC2)CC1 47968121 VBXFMFVMEWEQOB-UHFFFAOYSA-N 226.364 1.441 0 40 BDAB COCc1cc(N2CCCC2)nc(SC)n1 1389109 UTEDZUKFYMBZBL-UHFFFAOYSA-N 239.344 1.945 0 40 BDAB CC1CCN(C(=O)[C@@H](N)c2ccccc2)CC1 55368149 UAODYYGGWKKBBG-ZDUSSCGKSA-N 232.327 1.945 0 40 BDAB in-vitro N=C(N)NC(=S)Nc1ccc(Cl)cc1 1595620 ZEUJCYADFATLCX-UHFFFAOYSA-N 228.708 1.520 0 40 BDAB O=CNCC1(c2ccccc2)CCNCC1 1697299 SRILTGVFXCDKLM-UHFFFAOYSA-N 218.300 1.054 0 40 BDAB COC(=O)Nc1cccc(OC(=O)N(C)C)c1 1756479 YQALZRHLQYFQTK-UHFFFAOYSA-N 238.243 1.925 0 40 BDAB O=C(CN(Cc1ccccc1)C1CC1)NC1CC1 25119493 JPDWFQIXXRRVAQ-UHFFFAOYSA-N 244.338 1.930 0 40 BDAB O=C(O)c1cc2c(c(C(=O)O)c1O)CCCC2 4416605 POGLPROHWAQHJB-UHFFFAOYSA-N 236.223 1.667 0 40 BDAB CCC[C@@H](C)[C@H](CC)C(=O)NC(N)=O 4769120 FWEPHJUCNJOIDA-SFYZADRCSA-N 200.282 1.644 0 40 BDAB CC(=O)N/N=C/c1cc(Br)cs1 7946338 KKYDCZZNRFSIRM-YCRREMRBSA-N 247.117 1.981 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1 100502319 NHHYWJZHVDNDBI-RBXMUDONSA-N 222.240 1.374 0 40 BDAB COCCS[C@@H](C(N)=O)c1ccccc1 95404319 UBYAOZPKQZGBPL-SNVBAGLBSA-N 225.313 1.593 0 40 BDAB C[C@@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)C[C@@H](C)O1 58343235 NBFYVBOGLZMDRH-RKDXNWHRSA-N 249.314 1.537 0 40 BDAB CC(C)NC(=O)C(=O)NCCC1=CCCCC1 9915153 MZJZOTVVEZLUFX-UHFFFAOYSA-N 238.331 1.518 0 40 BDAB Nc1ccc(NC(=O)[C@H]2CCCO2)c(F)c1 20157293 ZVTOGTGLXDQCNK-SNVBAGLBSA-N 224.235 1.525 0 40 BDAB Cc1nn(-c2ccccc2)cc1CC(=O)O 57348319 VVLPHFILIIYSGS-UHFFFAOYSA-N 216.240 1.808 0 40 BDAB Nc1cccc([C@H]2C[C@@H](C(=O)O)CC2=O)c1 57351129 ZEMMOEMPUPFAGT-PSASIEDQSA-N 219.240 1.416 0 40 BDAB COc1cccc(NC(=O)[C@@H]2CCCN2)c1 11754441 QZMGQWNJVIMGHM-NSHDSACASA-N 220.272 1.386 0 40 BDAB CNC(=O)NCc1ccnc(-n2ccnc2C)c1 46100007 FKYLDOASWUZOMB-UHFFFAOYSA-N 245.286 1.005 0 40 BDAB O=C(Nc1cccc(F)c1)[C@@H]1[C@H]2CN[C@H]1C2 109208263 XCALYEOBRKHXQN-PPKCKEKNSA-N 220.247 1.372 0 40 BDAB CCOC(=O)[C@@H](N)C1(OCC)CCCC1 75110759 ILSJPTXNHKTIDD-SECBINFHSA-N 215.293 1.226 0 40 BDAB biogenic CCn1cnnc1CNC(=O)[C@@H]1CC=CCC1 47020974 KZSXYWZSQOBICA-SNVBAGLBSA-N 234.303 1.271 0 40 BDAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NCc1cccnc1 61721230 WKUDJIBRRJAJEL-UWVGGRQHSA-N 248.282 1.055 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccc(F)cc1 57954770 YAFCYESBJWJEMX-MWLCHTKSSA-N 237.230 1.430 0 40 BDAB O=C(O)C1=C[C@H]2[C@H](C1)[C@@]1(C(=O)O)C=C[C@H]2C1 104132555 MGOBPYANXHWPME-UKHPNBTGSA-N 220.224 1.294 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]c1=O)c1cccs1 12911752 YRVACBYIIFAAEF-MRVPVSSYSA-N 248.307 1.927 0 40 BDAB NC1=NC[C@@H](c2ccc(Br)cc2)O1 63110936 QKNWNIQGFNMGFH-QMMMGPOBSA-N 241.088 1.835 0 40 BDAB in-vitro Cc1n[nH]c(=O)nc1Nc1ccc(F)c(F)c1 5009562 ZXUJMMUWOUNQCH-UHFFFAOYSA-N 238.197 1.495 0 40 BDAB Cc1cc(CN[C@@H](C)Cn2cccn2)on1 65624283 ATWPUPRBRLPNJJ-JTQLQIEISA-N 220.276 1.358 0 40 BDAB Nc1ccc(-n2cccn2)cc1C(=O)O 14988545 VYVHTXFABCPSLO-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB OCc1cncn1Cc1c(F)cccc1F 409422169 CGTOBDOSTCVQMV-UHFFFAOYSA-N 224.210 1.702 0 40 BDAB CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccncc1 70272710 RUIQIGMFUGOJAU-CMPLNLGQSA-N 248.282 1.466 0 40 BDAB CCNC(=O)N[C@H]1C[C@@H]1c1ccc(OC)cc1 69973531 VVCZQSUJWSHVEE-NEPJUHHUSA-N 234.299 1.870 0 40 BDAB Cc1cc(N2CCC(n3ccnn3)CC2)ncn1 95999391 HSFZTFDNIZAGFX-UHFFFAOYSA-N 244.302 1.218 0 40 BDAB C[C@]1(CNC(=O)c2ccncc2)CCCC[C@H]1O 84673434 NLFQIAVNOOGHPG-TZMCWYRMSA-N 248.326 1.753 0 40 BDAB CCNC(=O)Nc1cccc(C(=O)O)c1 32175676 SBLVYUXXTSKRNY-UHFFFAOYSA-N 208.217 1.526 0 40 BDAB COc1ccc2[nH]c3c(c2c1)C[C@H](N)C3 74210295 CDQWCODTCBODIH-ZETCQYMHSA-N 202.257 1.602 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ccc(N)nc1 72212394 VCUUFQAMGXXVLS-LLVKDONJSA-N 219.288 1.737 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CF)CCO 34766464 BSUYMAYNARYLKC-ZETCQYMHSA-N 207.245 1.232 0 40 BDAB Cc1ccccc1NC[C@@H]1COCCN1 216592123 BCZFUAUUUJEXKP-LLVKDONJSA-N 206.289 1.395 0 40 BDAB COc1ccc(C(=O)Nc2cn(C)nc2C)cc1 32610459 ZWWBXJPEBUEDFZ-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H](CN)COC1(C)C 72208927 PCVMBAOWKUKBRU-QMMMGPOBSA-N 230.308 1.317 0 40 BDAB CC(C)CS(=O)(=O)c1ccc(CO)cc1 72220987 LYGTXUAKVHOVGB-UHFFFAOYSA-N 228.313 1.609 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)C[C@]1(C)C(=O)O 72188067 NJXPSKGEDSTYJA-LLVKDONJSA-N 243.259 1.040 0 40 BDAB COC(=O)C(F)(F)I 34133142 KAHKWAVXEPUDOR-UHFFFAOYSA-N 235.955 1.187 0 40 BDAB CCCC[C@H](COC)NC(=O)NOC 77339009 QKBCSBBURATMNM-MRVPVSSYSA-N 204.270 1.052 0 40 BDAB O=C(O)Cn1nc(-c2cccc(F)c2)ccc1=O 70458858 BZEVTOJBCRAPFD-UHFFFAOYSA-N 248.213 1.134 0 40 BDAB CC(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@H]12 228977823 VCUUCFRNSGKJPZ-PSASIEDQSA-N 208.305 1.976 0 40 BDAB O=C(O)c1c(C2CC2)nn2c1OCCC2 225809676 XJKYWJSPSHZCHT-UHFFFAOYSA-N 208.217 1.241 0 40 BDAB NC[C@@H]1CCCN(c2cnnc(O)c2Cl)C1 87798450 LBFLLMHRAQRWRD-ZETCQYMHSA-N 242.710 1.011 0 40 BDAB Cc1cccc(NC(=O)c2cn[nH]n2)c1C 48888872 LDDQCRQCGVYJAN-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB Cn1ccc(CN2CCCC3(C2)OCCO3)c1 195556656 HQYJAVXITSNHQM-UHFFFAOYSA-N 236.315 1.364 0 40 BDAB CN(C)c1cccc(C(=O)Nc2cnn(C)c2)c1 47530221 CCXKOPHAZJIGHH-UHFFFAOYSA-N 244.298 1.738 0 40 BDAB CC[C@@H](NS(C)(=O)=O)c1ccncc1 89947977 XGSINWCKMZKFNS-SECBINFHSA-N 214.290 1.082 0 40 BDAB COC(=O)CNC(=O)C[C@@H](C)C1CCCCC1 69417564 TVLJODGAMDMDQX-SNVBAGLBSA-N 241.331 1.882 0 40 BDAB Cc1ncsc1C(=O)NC[C@@H]1CCOC1 46786966 GXEQLJVHJZXFHI-QMMMGPOBSA-N 226.301 1.218 0 40 BDAB C1CO[C@@H](c2nc(CC3CCNCC3)no2)C1 96511480 KBVXYGACUDEBFW-SNVBAGLBSA-N 237.303 1.463 0 40 BDAB COC(=O)[C@](C)(CN)c1ccc(F)cc1 98096547 BXMAZMPTTPAMES-LLVKDONJSA-N 211.236 1.215 0 40 BDAB COc1ccccc1Nc1nn[nH]c1C(=O)O 96517201 VDKVUDQMBVYMCH-UHFFFAOYSA-N 234.215 1.255 0 40 BDAB N[C@H]1CCN(Cc2cc(-c3cccs3)[nH]n2)C1 96523473 YFWWSJSUBCLCDN-VIFPVBQESA-N 248.355 1.671 0 40 BDAB Cc1ccc(F)cc1C(=O)OCCCC(N)=O 96447625 KGDLGNVYSBQVFE-UHFFFAOYSA-N 239.246 1.556 0 40 BDAB CC(C)CC[C@](C)(O)CNC(=O)[C@H]1C[C@H]1C 245289705 DOAIKYQHTRXZPZ-MDZLAQPJSA-N 227.348 1.946 0 40 BDAB CCn1nccc1CNCc1c(C)cnn1C 256053441 RMBLWHGGTVGVAQ-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB NC1CCN(C(=O)c2cccc(F)c2)CC1 20267660 USGBCNBSRFZVKE-UHFFFAOYSA-N 222.263 1.389 0 40 BDAB COCC(=O)Nc1ccccc1CN(C)C 40514140 YCKTWKRMPKULQB-UHFFFAOYSA-N 222.288 1.333 0 40 BDAB c1cc(C[C@@H]2CNCCOC2)c2cn[nH]c2c1 257197707 GURMQGAFRNBASE-SNVBAGLBSA-N 231.299 1.341 0 40 BDAB CC[C@@H](C)n1nccc1CNCCOC 256055183 ZPIYONIUWNSAMR-SNVBAGLBSA-N 211.309 1.590 0 40 BDAB CC(C)N(C)C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1 82558582 IATKJVFEUTURBN-RKDXNWHRSA-N 228.292 1.099 0 40 BDAB CNC(=O)CCCN(C)[C@H](C)c1ccccn1 95435401 JVGPBYFKFGWQQK-LLVKDONJSA-N 235.331 1.601 0 40 BDAB CC(C)c1nsc(NCC2=COCCO2)n1 96455805 YXTMOCXSCJWUQG-UHFFFAOYSA-N 241.316 1.962 0 40 BDAB O=C(N[C@H]1CNCC12CC2)OCc1ccccc1 140279372 JFSOWYUXXPZZSQ-LBPRGKRZSA-N 246.310 1.665 0 40 BDAB CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CN 142749020 WXQMQAMXMZTBAB-UWVGGRQHSA-N 244.335 1.217 0 40 BDAB CN1CCC2(CCNCC2)C(F)(F)C1 257855444 NPQCYWBJRNJUGX-UHFFFAOYSA-N 204.264 1.327 0 40 BDAB CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 261507917 NTFBBAXIEQBEFW-DTWKUNHWSA-N 231.292 1.003 0 40 BDAB OC[C@@H]1CSC(=S)N1Cc1ccccc1 5554696 FGEWQTYHMHPKOG-SNVBAGLBSA-N 239.365 1.881 0 40 BDAB COC(=O)[C@@H]1CCc2nnc(-c3cccnc3)n21 5722566 LQSHBPSAYPMQOD-VIFPVBQESA-N 244.254 1.000 0 40 BDAB C[C@@H]1CCC[C@H](NC(=S)NN)[C@@H]1C 3887647 CWRNCGLPEHAFHA-PRJMDXOYSA-N 201.339 1.149 0 40 BDAB in-vitro Cc1ccccc1-n1nc(C)c(CCO)c1O 10157384 UDEOXZPGQDFKLA-UHFFFAOYSA-N 232.283 1.730 0 40 BDAB CNc1nc(SCCO)nc2ccccc12 24633564 NUKWWUMTTSDSCD-UHFFFAOYSA-N 235.312 1.756 0 40 BDAB N[C@]12C[C@H]1CN(C(=O)Nc1cccc(F)c1)C2 96082175 CVFJNSUSSZFAFJ-UFBFGSQYSA-N 235.262 1.391 0 40 BDAB CC1(CNC(=O)[C@@H]2NCC2(C)C)CC(F)(F)C1 720919404 NFWITZJKNWDKTA-QMMMGPOBSA-N 246.301 1.536 0 40 BDAB COc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1 71560377 HAZDNNPFPVPUCZ-VOTSOKGWSA-N 246.222 1.843 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)[C@@H]1CCCO1 40074715 ALSAFPATHNBVOG-ONGXEEELSA-N 223.272 1.506 0 40 BDAB O=C(NC1CC1)c1c[nH]c2ccccc2c1=O 32655674 PZCMWCNILWZSCZ-UHFFFAOYSA-N 228.251 1.420 0 40 BDAB Cc1nn(C)c(C)c1-c1ccnc(N2CCC2)n1 20255783 LKHSYGSIMHKQJZ-UHFFFAOYSA-N 243.314 1.704 0 40 BDAB Cc1cc2cc(CC(=O)O)ccc2[nH]c1=O 20271003 OWGRUWWCUJXABE-UHFFFAOYSA-N 217.224 1.464 0 40 BDAB in-vitro O=C(Cc1nc2ccccc2[nH]1)N1CCCC1 178956 IWVNQMRUJBZNMK-UHFFFAOYSA-N 229.283 1.728 0 40 BDAB CCONC(=O)c1c(C)noc1C(C)C 40489217 KCFVYKJDJLHVKU-UHFFFAOYSA-N 212.249 1.788 0 40 BDAB O=C(CCN1CCOCC1)c1ccc(F)cc1 20421327 ZLGPSAUGCOHPGC-UHFFFAOYSA-N 237.274 1.731 0 40 BDAB O=C(NCCNc1cnccn1)C1CCCC1 32818962 IDJFCBQZKFJGSN-UHFFFAOYSA-N 234.303 1.195 0 40 BDAB CCN1C(=O)C[C@H](Nc2ccc(C)cc2C)C1=O 102615886 WTPRAYDWNCSGJC-LBPRGKRZSA-N 246.310 1.863 0 40 BDAB CC[C@H](CO)NCc1ccc(OC)c(OC)c1 538237 LRUXWUGFLRLGCD-LLVKDONJSA-N 239.315 1.564 0 40 BDAB NCCCn1nc(-c2ccc(F)cc2)ccc1=O 33420633 MYLBHOZLVCNXDS-UHFFFAOYSA-N 247.273 1.398 0 40 BDAB CC[C@H](Oc1ccccc1)C(=O)N(C)C 617921 IAZYSBNLURGMNO-NSHDSACASA-N 207.273 1.932 0 40 BDAB CC(=O)Nc1cccc(OC[C@H]2CCNC2)c1 42772730 VAQDACDNDKWIEA-NSHDSACASA-N 234.299 1.633 0 40 BDAB CCCS(=O)(=O)c1snnc1C 1388105 FNTMRWKZICFRLF-UHFFFAOYSA-N 206.292 1.030 0 40 BDAB aggregator CCOC(=O)[C@@H](c1ccccc1)N(C)C 1614542 FTMOCNFKSDIFQK-LLVKDONJSA-N 207.273 1.852 0 40 BDAB CCOC(=O)c1ccccc1C(=O)S 1593805 BFCOCFNVFYNVBF-UHFFFAOYSA-N 210.254 1.933 0 40 BDAB CCOCC(=O)c1c(O)cc(O)cc1O 1748778 JMMNMLCLTGRBTD-UHFFFAOYSA-N 212.201 1.023 0 40 BDAB C[C@H](C(=O)O)c1c(F)cc(N)cc1F 50888596 XYFLWKUWRHZDGD-BYPYZUCNSA-N 201.172 1.735 0 40 BDAB CC(C)(C)c1cc2nc3c(c(O)n2n1)CNCC3 100226868 NOAYNDDCWFKGKK-UHFFFAOYSA-N 246.314 1.378 0 40 BDAB CCOC(=O)[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C 44547455 XDJBBBVBSFWTGE-BDAKNGLRSA-N 243.303 1.710 0 40 BDAB O=C(O)c1cccc(OCC2CCOCC2)n1 52151462 XVUDGCRXQZKFRD-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB C[C@H](c1cnccn1)N1CCCC[C@H]1CN 101632365 TXAUAHKBMGAYJU-MNOVXSKESA-N 220.320 1.351 0 40 BDAB C[C@H]([C@@H](O)c1ccccc1)S(C)(=O)=O 54930724 PTOFZNXRDDIFKZ-PSASIEDQSA-N 214.286 1.153 0 40 BDAB Cc1ncsc1C(=O)NO[C@@H]1CCCCO1 58418602 XDEGBKCWAKGTIN-MRVPVSSYSA-N 242.300 1.640 0 40 BDAB CCOC(=O)N1CCN(C(=O)CC(C)C)CC1 11638567 JSBGEFHMMXYHCO-UHFFFAOYSA-N 242.319 1.333 0 40 BDAB O=C(Nc1n[nH]c(C2CCC2)n1)c1cnccn1 95940279 ULSLQIOGECMQCF-UHFFFAOYSA-N 244.258 1.115 0 40 BDAB COC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1 3070344 GMGAWVZWGBQQIJ-ZETCQYMHSA-N 241.674 1.631 0 40 BDAB CCC[C@H](C)C(=O)N1CCC[C@@H](C(=O)O)C1 20205614 QRKVSHZNNWDWGT-VHSXEESVSA-N 227.304 1.746 0 40 BDAB CCN(CC)C(=O)[C@@H]1COc2ccccc2O1 3141234 QVQWZWKJVXWUMI-LBPRGKRZSA-N 235.283 1.695 0 40 BDAB C[C@H](NC(=O)c1ccc[nH]c1=O)c1cccs1 12911755 YRVACBYIIFAAEF-QMMMGPOBSA-N 248.307 1.927 0 40 BDAB COc1ccc(Cn2nnc(C(=O)O)c2C)cc1 62456043 FKTIKNUZLFXZLG-UHFFFAOYSA-N 247.254 1.342 0 40 BDAB Fc1ccc2c(c1)C1(CCNCC1)OC2 38585842 USTGRUFFEVWLHT-UHFFFAOYSA-N 207.248 1.935 0 40 BDAB CCCNC[C@H]1COc2ccccc2O1 3887613 NDBVZFMGYMXMQA-JTQLQIEISA-N 207.273 1.826 0 40 BDAB COC(=O)c1ccc(NC(=O)C2CC2)o1 4050331 RTEPEJGLTGZCPM-UHFFFAOYSA-N 209.201 1.415 0 40 BDAB O[C@]1(c2cccc(C(F)(F)F)c2)CCNC1 71535086 FEZHIKGQODPJMI-SNVBAGLBSA-N 231.217 1.886 0 40 BDAB CC(=O)Oc1c[nH]c2ccc(C(=O)O)cc12 68590586 CAVDVNVAVPVEGY-UHFFFAOYSA-N 219.196 1.791 0 40 BDAB C[C@@H](O)CN1CCN(CC2CCCCC2)CC1 69950525 ZEUCDYPLCZVJTE-CYBMUJFWSA-N 240.391 1.565 0 40 BDAB COC(=O)/C(=C/N(C)C)c1cccc(F)c1 72233369 YPMGAFAHOIXVMU-DHZHZOJOSA-N 223.247 1.901 0 40 BDAB c1ccc(Cn2ncc3c2CCNC3)cc1 82809052 YWLBJOPXAFWVLF-UHFFFAOYSA-N 213.284 1.577 0 40 BDAB O=C([C@@H]1CCCNC1)N1CCCc2ccccc21 19410081 FJFSYIMRWLNLSZ-CYBMUJFWSA-N 244.338 1.965 0 40 BDAB COc1ccc(-c2[nH]c(=O)[nH]c2C(=O)O)cc1 21986638 OFPRSVDOEDSFOK-UHFFFAOYSA-N 234.211 1.077 0 40 BDAB CCCSc1nnnn1-c1ccc(O)cc1 9987965 VYBAGMAGZUEYSN-UHFFFAOYSA-N 236.300 1.870 0 40 BDAB O=C(NCCn1ccnc1)Nc1ccc(F)cc1 24367797 QWHAFQXKOQZFRQ-UHFFFAOYSA-N 248.261 1.844 0 40 BDAB Cc1cc(CNC(=O)[C@H]2CCOC2)c(C)o1 114288730 CKWRAYBDHVVXJR-JTQLQIEISA-N 223.272 1.549 0 40 BDAB O=C(N[C@@H]1CC[C@@H]1O)OCc1ccccc1 306197460 PLFVELMTYZYSET-MNOVXSKESA-N 221.256 1.436 0 40 BDAB c1c2c(nn1CC1CC1)C[C@H]1CC[C@H]2N1 110751056 PJWQIDGDXDDCMB-MWLCHTKSSA-N 203.289 1.642 0 40 BDAB CN(C)C(=O)c1ccc(CN2CCCC2=O)cc1 60878373 KQASWVWKJBBJIE-UHFFFAOYSA-N 246.310 1.511 0 40 BDAB Cn1ccnc(Oc2ccc(F)cc2F)c1=O 336363231 WCNCTPNGALBOBT-UHFFFAOYSA-N 238.193 1.851 0 40 BDAB Cc1cccc(CO[C@@H]2CC[C@@H]3NCCO[C@H]32)n1 306122996 ABWRIRXKQXZJLW-BFHYXJOUSA-N 248.326 1.426 0 40 BDAB C=CC(=O)N[C@@H](C)CN1CCC[C@H](C)C1 521396818 MUYBHWSCSGQFBA-QWRGUYRKSA-N 210.321 1.409 0 40 BDAB C[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1 39952807 PKNBKHTYYDFSER-SECBINFHSA-N 220.272 1.183 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccc(OC)cc1 15300574 UMSVASYRWDLZGP-ZDUSSCGKSA-N 248.326 1.578 0 40 BDAB CC(C)N(CCN)C[C@H]1CCCCN1C 79406294 XIFUVZHNNRYTEM-GFCCVEGCSA-N 213.369 1.140 0 40 BDAB CCC[C@H](C)Nc1ncc(C(=O)O)c(=O)[nH]1 217673414 YIDLLNOMPOUBJD-LURJTMIESA-N 225.248 1.069 0 40 BDAB COc1cc(C(=O)O)n(-c2ccccc2F)n1 212320474 UXZNCVUUALKLFW-UHFFFAOYSA-N 236.202 1.718 0 40 BDAB c1cc(-c2ccsc2)n2cnnc2n1 32089568 BHWICVJWWOJDAW-UHFFFAOYSA-N 202.242 1.853 0 40 BDAB CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 23379465 FCXDHLZFPWXAGS-KGLIPLIRSA-N 244.338 1.564 0 40 BDAB Nc1ccc2c(Br)c[nH]c2n1 214886912 VNKPOICVBKBSOM-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB C[C@@H]1CNCCN1Cc1cccc(C(=O)O)c1 39952803 WHIZRFMMVFKEPH-SNVBAGLBSA-N 234.299 1.179 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@]21C(=O)O 211848461 DRQHCLGJNMXFGK-PRHODGIISA-N 241.287 1.861 0 40 BDAB Cn1c2c(c(=O)c3ccccc31)CNCC2 72221272 XLIZXVADVLTTRV-UHFFFAOYSA-N 214.268 1.184 0 40 BDAB O=C(c1cscn1)N1CC[C@H](c2cc[nH]n2)C1 72381885 MNOPIDQXRGEBMD-QMMMGPOBSA-N 248.311 1.496 0 40 BDAB O=C(O)[C@H]1OCCO[C@@H]1c1cccc(F)c1 217698956 HAEVUZVKJREVCC-ZJUUUORDSA-N 226.203 1.367 0 40 BDAB Cc1cccc(NC(=O)c2cccc[n+]2[O-])n1 46085530 ILEPFWOXJPSLOK-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB Cc1oc(-c2ccccc2N)nc1C(=O)O 72208489 SOBWWFWZMYLNIK-UHFFFAOYSA-N 218.212 1.930 0 40 BDAB CN(Cc1ccccc1)c1nc(N)nc(Cl)n1 42783610 NWTMMGMUDQFLFE-UHFFFAOYSA-N 249.705 1.744 0 40 BDAB C1CC(c2nnc([C@@H]3CCCNC3)o2)C1 83345144 YNSZMOOALAMFBJ-SECBINFHSA-N 207.277 1.804 0 40 BDAB C[Si](C)(C)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 195530091 CNUHEUBDOBFNJD-NXEZZACHSA-N 237.375 1.815 0 40 BDAB O=C(c1ccon1)N1C[C@H]2CCC[C@@H]2C1 89885155 RYIYERVHAMCTKL-RKDXNWHRSA-N 206.245 1.547 0 40 BDAB COCCN(CCOC)c1ncccc1Cl 88698447 HGXVOSMIUYHWGI-UHFFFAOYSA-N 244.722 1.834 0 40 BDAB O=C(O)c1nnc(-c2ccccn2)s1 83286628 VBGWBAOCTLZRGF-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB CCN1C[C@@H](COC(=O)c2ccco2)CC1=O 96416241 QLLKWHAGTONANV-VIFPVBQESA-N 237.255 1.305 0 40 BDAB O=C(c1ccncc1)N1CC[C@]12CCCNC2 96078024 KJPKRKKECMTOSP-ZDUSSCGKSA-N 231.299 1.050 0 40 BDAB CCOC(=O)c1cc(F)n(C(C)(C)C)n1 95496217 IDLCEOOTQCUMCY-UHFFFAOYSA-N 214.240 1.954 0 40 BDAB O=C(O)[C@H]1C[C@H]1c1cnn2ccccc12 96509136 DZVMCYRCLABOBT-SFYZADRCSA-N 202.213 1.522 0 40 BDAB CCN1CCN(C[C@@H]2Cc3ccccc3N2)CC1 96524014 YOANJFDVQDMTAP-AWEZNQCLSA-N 245.370 1.661 0 40 BDAB NC(=O)CCN[C@H]1CCC[C@H]1Cc1ccccc1 97095346 IFUXYQGISZWIHU-KBPBESRZSA-N 246.354 1.863 0 40 BDAB CC1CCN(C(=O)[C@@H]2CCn3cncc3C2)CC1 96785843 XUWVMHAFPWNRPA-GFCCVEGCSA-N 247.342 1.704 0 40 BDAB CS[C@H](C)c1nc(Cc2noc(C)n2)no1 69843490 ZUXODWXYWNPZCX-RXMQYKEDSA-N 240.288 1.776 0 40 BDAB C[C@@H](C(=O)NCCC1=CCCCC1)n1cncn1 27579171 IQYBUYRKNZFCOP-NSHDSACASA-N 248.330 1.846 0 40 BDAB CCOc1ncccc1NC(=O)COC 27587116 JUGORUCYOPQGNP-UHFFFAOYSA-N 210.233 1.065 0 40 BDAB CC(C)(C)OC(=O)[C@@]1(C(F)(F)F)CCN1 394668355 KGSYPTNWBKUZLM-MRVPVSSYSA-N 225.210 1.623 0 40 BDAB O=Cc1ccc(I)nc1 71254758 FVXFNWUQVDZJPX-UHFFFAOYSA-N 233.008 1.499 0 40 BDAB O=C(Nc1ccc(O)cc1O)c1ccccn1 1558154550 CFBMAJVNWZGUKE-UHFFFAOYSA-N 230.223 1.745 0 40 BDAB C[C@H](CO)NC(=O)Cc1ccc2c(c1)CCCC2 35205140 JIDBFZUICQRRQB-LLVKDONJSA-N 247.338 1.605 0 40 BDAB CC[C@@H](C)C(=O)N1CCCc2c(cnn2C)C1 19499892 VXSCWUHLGWLDRS-SNVBAGLBSA-N 235.331 1.741 0 40 BDAB N[C@@H](Cc1cc2ccccc2s1)C(=O)O 21300042 XRYMBDSTGWVPBC-VIFPVBQESA-N 221.281 1.856 0 40 BDAB CC(C)C[C@]1(C(C)C)C(=O)N=C(S)NC1=O 5962859 GIRLRRJIUZRLEP-UHFFFAOYSA-N 242.344 1.617 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NC2CC2)c(C)c1 12889760 JLXNTYZEENLVLX-UHFFFAOYSA-N 246.310 1.312 0 40 BDAB CSc1nc(C)cc(OCC(=O)N2N=N2)n1 16847987 NLBSORKJIGMCPK-UHFFFAOYSA-N 239.260 1.010 0 40 BDAB CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CO 169048255 QPKDVXVYTMLWCA-VHSXEESVSA-N 245.319 1.251 0 40 BDAB Nc1nc2nc(C3CCNCC3)ccc2s1 205687034 DWCPGUZVXHQOBD-UHFFFAOYSA-N 234.328 1.741 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O 36405259 VZHAMECIWIQGRU-RNFRBKRXSA-N 217.265 1.620 0 40 BDAB in-vitro O[C@H]1CCN(C2CCCCC2)C[C@@]12CCCO2 2037849965 XJFUGDZUCDGNLW-KBPBESRZSA-N 239.359 1.935 0 40 BDAB COc1ccnc(N2C[C@@H]3CCC[C@]3(CO)C2)n1 624668882 PGQQIFFOVQVTBA-GXFFZTMASA-N 249.314 1.084 0 40 BDAB Cc1c(C(N)=O)nnn1-c1ccc(Cl)cc1 4315876 XUWGJKVWOWOBJM-UHFFFAOYSA-N 236.662 1.328 0 40 BDAB O=C(NC[C@@]1(O)C=CCCC1)c1cccs1 585146654 YADGKPZHSXYGDQ-GFCCVEGCSA-N 237.324 1.949 0 40 BDAB C[C@H](NC(=O)c1cccnc1)[C@@H]1CCCNC1 50162686 GIGYHFREGREKMT-WDEREUQCSA-N 233.315 1.200 0 40 BDAB O=C(Cn1cccn1)Nc1ccc(C(=O)O)cc1 20258144 FKRIHRCCKZCMRQ-UHFFFAOYSA-N 245.238 1.220 0 40 BDAB Cc1cc(=O)n2ncnc2n1Cc1ccccc1 194203 SKLLAOHQEJJBHX-UHFFFAOYSA-N 240.266 1.248 0 40 BDAB Cc1nn(CC(=O)O)c2c1[C@H]1[C@@H](C2)C1(C)C 195104 RVIRSEHMYVUREV-RDDDGLTNSA-N 220.272 1.572 0 40 BDAB biogenic CC[C@@H](C)NC(=O)c1cnn(-c2ccccc2)n1 32674514 RIUVCWHTGIGQMX-SNVBAGLBSA-N 244.298 1.796 0 40 BDAB O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCOCC1 102253424 MOGCMNSTDMXAAC-GARJFASQSA-N 207.273 1.057 0 40 BDAB COc1ccc(N)cc1OC[C@@H]1CCCO1 22218075 ZZVFETQDWOOAEL-JTQLQIEISA-N 223.272 1.835 0 40 BDAB in-vitro Cc1c(C(=O)N2CCCCCC2)cnn1C 41970518 XPWMARLXWPYCEC-UHFFFAOYSA-N 221.304 1.745 0 40 BDAB COCCCNC(=O)COc1ccccc1F 40456902 IFQJXYMHQZQCAG-UHFFFAOYSA-N 241.262 1.357 0 40 BDAB C[C@H](O)[C@H](O)Cc1c[nH]c2ccccc12 28538018 KNDNRTRSADQJMP-QPUJVOFHSA-N 205.257 1.452 0 40 BDAB C[C@]12C[C@H](NC(=O)N1)c1ccccc1O2 1106013 WEWAKYHNJXBLCN-KWQFWETISA-N 204.229 1.539 0 40 BDAB C[C@@H](SC(F)(F)F)C(=O)N1CCOCC1 40513889 UGEJQPDLMDVERP-ZCFIWIBFSA-N 243.250 1.487 0 40 BDAB CO[C@@H]1OCCC[C@H]1OC(=O)c1ccccc1 1668150 YQWQUEYXARVSQW-DGCLKSJQSA-N 236.267 1.995 0 40 BDAB O=C(O)c1[nH]c2ccccc2c1CCO 2539020 HLPQCBDJFGTCJM-UHFFFAOYSA-N 205.213 1.401 0 40 BDAB CCC=C(C(=O)OCC)C(=O)OCC 2565626 PAPNVPZYWVEQOW-UHFFFAOYSA-N 200.234 1.449 0 40 BDAB CC(=O)c1ccc(OCC(=O)NC(C)C)cc1 3504278 RCZYJJHKKVSQPI-UHFFFAOYSA-N 235.283 1.793 0 40 BDAB C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO 32629090 JVGUACRTSCOTQB-BDAKNGLRSA-N 245.319 1.739 0 40 BDAB in-vitro Clc1cccnc1NC1CCNCC1 36962411 QXVUCBIBTPSMNZ-UHFFFAOYSA-N 211.696 1.899 0 40 BDAB CSCC[C@H](N)c1nc(C(C)C)no1 21514454 OFBJOCNGGLZWDV-ZETCQYMHSA-N 215.322 1.946 0 40 BDAB Cc1cc(=O)n2c([nH]c3ccccc32)c1C(=O)O 100746959 UAIABVTUBWSJNN-UHFFFAOYSA-N 242.234 1.787 0 40 BDAB COc1ccc(/C=C2/NC(=O)NC2=O)c(C)c1 478888 SWRWCPIZEXVDKC-UXBLZVDNSA-N 232.239 1.184 0 40 BDAB CCc1ccc(C[C@](C)(CN)C(=O)O)cc1 11979480 QZSGOKXAFZPTDB-CYBMUJFWSA-N 221.300 1.841 0 40 BDAB COC(=O)[C@@H](C(C)=O)C(=O)c1cccs1 100185626 ZSKFIXMFIWJQKD-QMMMGPOBSA-N 226.253 1.309 0 40 BDAB COC(=O)c1oc(C)c(C(C)=O)c1C(C)=O 68561931 NUKGNDDXWPFDGM-UHFFFAOYSA-N 224.212 1.780 0 40 BDAB COC(=O)c1cc(F)cc(Cl)c1N 37475425 SAQZTAVYMGQRAY-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB CCc1ccc(OCCNC(=O)OC)cc1 3002065 AVSAWZGEXQVEFQ-UHFFFAOYSA-N 223.272 1.984 0 40 BDAB C[C@@H]1CNC(=O)N(c2ccccc2)C1=O 54334963 NPTXYHWWYUXEMM-MRVPVSSYSA-N 204.229 1.379 0 40 BDAB in-vitro COC(=O)[C@@H](N)Cc1c[nH]c2cc(OC)ccc12 34206559 KOLLGWLALPFQSZ-NSHDSACASA-N 248.282 1.219 0 40 BDAB O=C(CCCn1cccn1)OCCc1cn[nH]c1 89885025 VDZVIWDBYQVWJY-UHFFFAOYSA-N 248.286 1.172 0 40 BDAB O=C(CCc1ccco1)Nc1cn[nH]c1 35237845 OTNDYFZPBWEVAJ-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB COC(=O)c1ccccc1[C@H]1CCNC1 44135382 ASAPISFCAQAERO-VIFPVBQESA-N 205.257 1.550 0 40 BDAB O=C(O)CNC(=O)Nc1cccc(Cl)c1 1733073 QRGLZLOJYCGGBN-UHFFFAOYSA-N 228.635 1.546 0 40 BDAB in-vitro CNC(=O)NC(=O)CCSc1ccccn1 27240491 ROZWIZPQSWPZIP-UHFFFAOYSA-N 239.300 1.019 0 40 BDAB CC(C)COCCCNc1ncnc2[nH]cnc12 44915569 ZWQWTGQGFCCYGF-UHFFFAOYSA-N 249.318 1.828 0 40 BDAB O=C(NC1CCOCC1)c1ccc(O)cc1 36319941 DEQWCAQDYWFNLH-UHFFFAOYSA-N 221.256 1.301 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)C=C(C)C 48432563 RANATYRNIWARBN-NSHDSACASA-N 211.305 1.838 0 40 BDAB CC1CCN(C(=O)Cn2ccccc2=O)CC1 12980007 ULSKAPLXOOCJRN-UHFFFAOYSA-N 234.299 1.107 0 40 BDAB CCOC(=O)C[C@@H](N)Cc1ccccc1 38314374 BBVPEOYCQVUHMT-NSHDSACASA-N 207.273 1.510 0 40 BDAB CCOc1ccc2[nH]c3c(NN)ncnc3c2c1 408712481 QPEHRWZUAHOLRR-UHFFFAOYSA-N 243.270 1.795 0 40 BDAB CCCCC[C@@H](C)NC(=O)CN1CCCC1=O 65520552 QZHUJNUFLKWQGI-LLVKDONJSA-N 240.347 1.694 0 40 BDAB CCOCCC(=O)NCc1ccc(OC)cc1 4704455 NVKUMEJXZFABDC-UHFFFAOYSA-N 237.299 1.738 0 40 BDAB biogenic c1cnnc(N2CCC[C@@H](NCC3CC3)C2)c1 69807946 WERBDHYMCBRGOY-GFCCVEGCSA-N 232.331 1.445 0 40 BDAB CNS(=O)(=O)c1ccc2c(c1)CCCC2 7374516 PDAGTPRYFJBEQL-UHFFFAOYSA-N 225.313 1.474 0 40 BDAB C[C@H](N)CN1CCN(c2ccccc2)CC1 19277869 LCLHNYGLGZONQC-LBPRGKRZSA-N 219.332 1.156 0 40 BDAB NCCc1nc(COc2ccccc2)no1 19786253 QQPSOHQQHBJCLY-UHFFFAOYSA-N 219.244 1.150 0 40 BDAB CCn1c(=N)n(CC(=O)OC)c2ccccc21 19855205 BZPYUEOIDSBGRQ-UHFFFAOYSA-N 233.271 1.115 0 40 BDAB NC(=O)CN[C@@H](Cc1ccccc1)C1CCCC1 96493157 AVIRQAMWJYJNDW-AWEZNQCLSA-N 246.354 1.863 0 40 BDAB Cn1ncnc1NC(=O)c1ccc(F)c(F)c1 84304046 MOAVKJKPUQJVBW-UHFFFAOYSA-N 238.197 1.346 0 40 BDAB C[C@H](Sc1ncc[nH]1)C(=O)N1CCCC1 78931938 NLEWQPRBEARQTP-QMMMGPOBSA-N 225.317 1.513 0 40 BDAB O=C(NC1CCOCC1)OCC(F)(F)F 98213708 VPXFXONHEFCGHJ-UHFFFAOYSA-N 227.182 1.454 0 40 BDAB COC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 35572392 CMDKCNNNIHQNQU-SSDOTTSWSA-N 247.291 1.389 0 40 BDAB COc1ccc(N)c(C(=O)OC(C)C)c1 37475557 SPSQFWMQRFUSOL-UHFFFAOYSA-N 209.245 1.843 0 40 BDAB O=C(Cc1ccccc1C(=O)O)Nc1ccn[nH]1 72405645 VVFDPOZBXZEVFA-UHFFFAOYSA-N 245.238 1.289 0 40 BDAB CCNC(=O)c1ccc(Cn2ccnc2C)cc1 38832168 VQYNHAIIXQAWSH-UHFFFAOYSA-N 243.310 1.990 0 40 BDAB CNc1nc(Cl)c(Br)c(=O)[nH]1 217589171 MWYIIHKRDUPJKF-UHFFFAOYSA-N 238.472 1.228 0 40 BDAB CC(=O)N1CCN[C@@H](c2ccccc2)C1(C)C 31962370 UHWZTDBZPTYYLU-ZDUSSCGKSA-N 232.327 1.958 0 40 BDAB Cc1cc(=O)[nH]c(-c2cccc(O)c2)n1 37504318 GZDBLLJVWBIENW-UHFFFAOYSA-N 202.213 1.451 0 40 BDAB Cc1cn(-c2ccc(Cl)nn2)cc1C(=O)O 72207384 DHYAIDNDUTYMRE-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB NC[C@@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218002010 WRUSKYLHURPMJY-OIBJUYFYSA-N 245.731 1.461 0 40 BDAB c1cn(-c2cnc([C@H]3CCCNC3)cn2)cn1 72386550 QMIBXJIJRMRNHD-JTQLQIEISA-N 229.287 1.129 0 40 BDAB Cn1ncc2c1CCC[C@H]2N[C@@H]1C=C[C@H](CO)C1 183581015 PEBQYRKQKNQPER-DMDPSCGWSA-N 247.342 1.324 0 40 BDAB CN(C(=O)[C@H]1CCCN1)C1CCCCC1 35219147 WULJWLQUNKOTSJ-LLVKDONJSA-N 210.321 1.530 0 40 BDAB Clc1ccnc(OC2CCNCC2)n1 40434282 BKWLRKFDQHDUHC-UHFFFAOYSA-N 213.668 1.261 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cccc(N)c2C)C1 45953573 VSYZLBLNZYTZPU-VIFPVBQESA-N 248.282 1.103 0 40 BDAB CCOC(=O)c1nc2ccccc2n1C 40864290 VXGQXDGWQPYHDO-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB OC(O)(c1cccnc1Cl)C(F)(F)F 199728129 VHJBOJUAPIXNMB-UHFFFAOYSA-N 227.569 1.435 0 40 BDAB COc1cccc([C@]23C[C@@H]2COC3=O)c1 225741721 LOMDJEXHNGBYDL-BXKDBHETSA-N 204.225 1.510 0 40 BDAB O=C(O)[C@H]1CNC[C@@H]1c1ccc(Cl)s1 224306406 KTPHIOKSFDKSOH-WDSKDSINSA-N 231.704 1.789 0 40 BDAB Cc1ncccc1NC(=O)[C@H](N)CC(C)C 85727769 CTXNDBVRBSSDES-SNVBAGLBSA-N 221.304 1.702 0 40 BDAB Nc1ccc(-c2nnn[nH]2)c(C(F)(F)F)c1 83852239 YGEJXSVKDMLCMH-UHFFFAOYSA-N 229.165 1.468 0 40 BDAB CN(C)CCNC(=O)Cc1ccc(F)cc1 47653182 CRKHNYITPXIUNY-UHFFFAOYSA-N 224.279 1.046 0 40 BDAB c1cc(NC2CCCC2)nc([C@@H]2COCCN2)n1 96219686 JSVWVVOWOKOVLS-NSHDSACASA-N 248.330 1.492 0 40 BDAB COc1cccc(CNc2cnn(CCO)c2)c1 237244097 BMYAIFGLHXWHML-UHFFFAOYSA-N 247.298 1.496 0 40 BDAB C[C@@H](CCN[C@H]1CCCSC1)[S@](C)=O 97370929 SFZPLFHIPZQDPK-PKFCDNJMSA-N 235.418 1.629 0 40 BDAB CC(C)(C)OC(=O)NCc1ccc2nn[nH]c2c1 96024866 PFBVMIRLPDLMEW-UHFFFAOYSA-N 248.286 1.983 0 40 BDAB C[C@@H]1CN(C(=O)C2CC=CC2)C(C)(C)CO1 91119248 ZKYGVXDJBSCHPH-SNVBAGLBSA-N 223.316 1.979 0 40 BDAB CCN(Cc1cnn(CC)c1)C[C@@H]1CCCN1 96523696 YGGVOPPPCGCKLB-ZDUSSCGKSA-N 236.363 1.477 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)[C@]1(C)CCCNC1 602985552 LEAYJOBYTRDDGM-BXKDBHETSA-N 228.336 1.045 0 40 BDAB Cn1nnc(COc2ccc3c(c2)CCC3)n1 283617973 VTOSBOOLGFEZAX-UHFFFAOYSA-N 230.271 1.278 0 40 BDAB COc1ccc(-c2cn([C@@H](C)C(=O)O)nn2)cc1 72159828 RMRULGJDEWQOHF-QMMMGPOBSA-N 247.254 1.599 0 40 BDAB FC(F)(F)c1ccnc(C2CNC2)c1 91362210 LKIBYHKQVQKVNP-UHFFFAOYSA-N 202.179 1.787 0 40 BDAB CCn1nccc1CN(C)C(=O)C1CC1 28219068 KBNZCJSEMWRJSB-UHFFFAOYSA-N 207.277 1.271 0 40 BDAB Cn1cnc2c(N3CC[C@H](CF)C3)ncnc21 882842063 LTIAYWSEVWQGIH-MRVPVSSYSA-N 235.266 1.159 0 40 BDAB COC[C@](C)(CCO)NC[C@H]1C[C@H]2C=C[C@H]1C2 101544150 BUCPRTRBEFCLKS-FQUUOJAGSA-N 239.359 1.576 0 40 BDAB Cn1ccs/c1=N\C(=O)c1cccnc1 7239073 CRDMCBHSNQQRMZ-BENRWUELSA-N 219.269 1.223 0 40 BDAB CC(C)(C)OC(=O)NC/C(=C\F)CO 224841464 BLTLTPGXTUOXND-QPJJXVBHSA-N 205.229 1.357 0 40 BDAB CN1CCCC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1 643912040 AFLHNZFXGWXMGX-ZIAGYGMSSA-N 248.374 1.479 0 40 BDAB CC1=CCC[C@@H](C)[C@H]1CNCc1nncn1C 133986471 RNVYGBHACZKEJR-NEPJUHHUSA-N 234.347 1.897 0 40 BDAB CCOC(=O)c1cn2nc(CC)nc2nc1C 14165246 GFITZTAMKQGSLH-UHFFFAOYSA-N 234.259 1.172 0 40 BDAB CN(C)C(=O)C(=O)[C@@H]1C=Cc2ccccc21 5104082 PTSDDMBPAUOIBG-LLVKDONJSA-N 215.252 1.454 0 40 BDAB O=C(Sc1ncccn1)C(F)(F)F 5705264 FVMBOPXDMKIRND-UHFFFAOYSA-N 208.164 1.658 0 40 BDAB S=c1[nH]nc2n1N=C(c1ccccc1)NN2 16983312 OILUCOFPHZIGIV-UHFFFAOYSA-N 232.272 1.081 0 40 BDAB COC(=O)C(=O)c1c[nH]c2cccc(C)c12 162494774 RUDMXOUURPIHFO-UHFFFAOYSA-N 217.224 1.832 0 40 BDAB COCOc1ccc(F)c(C(=O)O)c1 36438593 BAOJMLDHDWSOLW-UHFFFAOYSA-N 200.165 1.507 0 40 BDAB COc1cccc2c(NN)cc(C)nc12 12941910 VOLZQVKMAWUFBE-UHFFFAOYSA-N 203.245 1.837 0 40 BDAB in-vitro O=C(O)CN(C(=O)Cc1ccccc1)C1CC1 37588497 ROQLIZMWNMLCEZ-UHFFFAOYSA-N 233.267 1.305 0 40 BDAB Cc1nnc(CN2C[C@@H]3CCC[C@H]3C2)o1 152826384 QJQJTJFONUXGEV-UWVGGRQHSA-N 207.277 1.610 0 40 BDAB CC(C)(C)c1nnc(N2CCC(O)CC2)s1 301687809 MLCUBASBGNDPPV-UHFFFAOYSA-N 241.360 1.797 0 40 BDAB Cn1nc(C(C)(C)C)n(CC2CC2)c1=O 585652354 ZBLWTGWRVKKMST-UHFFFAOYSA-N 209.293 1.289 0 40 BDAB N[C@H]1COC[C@H]1Oc1ccc2ccccc2n1 585651867 QXKMKJFGROOIMG-CMPLNLGQSA-N 230.267 1.340 0 40 BDAB CN(C)C(=O)[C@@]1(Nc2ccccc2)CCCNC1 2055750614 KAZPKXXGJHSOLY-CQSZACIVSA-N 247.342 1.309 0 40 BDAB COc1ccc(/C=C2\CCCNC2=O)cc1 17111578 CVHQLMTVJAKKAQ-PKNBQFBNSA-N 217.268 1.989 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CCCCCC1 28650222 PAQYTWOJXGXUCZ-UHFFFAOYSA-N 220.272 1.391 0 40 BDAB CCOC(=O)COCc1ccc(OC)cc1 20431399 PYFQQGLYCKDALE-UHFFFAOYSA-N 224.256 1.775 0 40 BDAB Cc1cc(C)c(C(N)=O)c(-c2ccncc2)n1 20451113 BLHTVIUWMGCHHP-UHFFFAOYSA-N 227.267 1.859 0 40 BDAB OC1(Cc2ccc(F)cc2)CCNCC1 20439039 XNOZKVAOXOLUBS-UHFFFAOYSA-N 209.264 1.483 0 40 BDAB in-vitro N[C@H](CC(=O)O)c1ccc(Cl)cc1F 2586137 QKVKEKVKTZSGKZ-MRVPVSSYSA-N 217.627 1.954 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 2737805 FUQBPPCWYPJMET-VIFPVBQESA-N 207.277 1.292 0 40 BDAB CCOc1ccc(C[C@@H](CN)C(=O)OC)cc1 20579370 ICUPLUGLVHTNHB-NSHDSACASA-N 237.299 1.376 0 40 BDAB in-vitro CC1(C)[C@@H]2CC[C@@]1(C)c1nc(N)nnc12 4228213 MMESDULMBDZEAG-KBUNVGBDSA-N 204.277 1.629 0 40 BDAB C[C@@H]1CN(C(=O)NC2CC2)C(C)(C)CO1 40656471 CFDDWLNTIKYOMR-MRVPVSSYSA-N 212.293 1.358 0 40 BDAB Cc1cc(C)nc(-n2nc(C(=O)O)cc2C)n1 11567126 CGTWWBOASFVOGB-UHFFFAOYSA-N 232.243 1.286 0 40 BDAB CC(=O)NCCC(=O)N[C@H](C)c1cccs1 32986488 UNMSNMKMLVGJQM-MRVPVSSYSA-N 240.328 1.452 0 40 BDAB Cc1cc(NC(=O)[C@@H](N)Cc2ccccc2)no1 11954428 GPFUPWSZCWOUET-NSHDSACASA-N 245.282 1.492 0 40 BDAB CNC(=O)[C@@H]1CCCCN1C(=O)c1ccco1 33209870 DTNZWYGEMXEUSO-VIFPVBQESA-N 236.271 1.020 0 40 BDAB C[C@H]1CCC[C@@H](N2CCN(CCO)CC2)C1 22045053 MFPYDYOPEBORMU-QWHCGFSZSA-N 226.364 1.175 0 40 BDAB CNc1nccc(-c2cc(C(=O)O)ccn2)n1 20442450 MMUYGOGRGAVAMQ-UHFFFAOYSA-N 230.227 1.279 0 40 BDAB c1cn2c(n1)CNC[C@H](COCC1CC1)C2 101143383 BIWIEVUNJMOZBT-NSHDSACASA-N 221.304 1.029 0 40 BDAB COc1cc(Cn2ccnc2)ccc1O 59520703 OEZPHVXJVDOODQ-UHFFFAOYSA-N 204.229 1.646 0 40 BDAB COc1ccccc1CN[C@@H](C(=O)O)C(C)C 35391515 JPQNZZMRAMMNAS-GFCCVEGCSA-N 237.299 1.894 0 40 BDAB NC(=O)Cc1ccc(NC(=S)NC2CC2)cc1 44128151 MXHNHRJODPQGQH-UHFFFAOYSA-N 249.339 1.163 0 40 BDAB Cc1ccnc(N[C@H]2C[C@H]3CC[C@H]2O3)n1 108104713 OBQRQZHJLSGINC-KXUCPTDWSA-N 205.261 1.517 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@H]2CN)c1 44541213 BLBJITRSQBAXNJ-ZDUSSCGKSA-N 232.327 1.948 0 40 BDAB COC(=O)c1sc2c(c1N)NC(=O)CS2 27562715 VZLBYYJMTZGHNQ-UHFFFAOYSA-N 244.297 1.161 0 40 BDAB COC[C@H](C)NC(=O)c1cc(F)ccc1F 28211051 MPDAXTQAYRUFJR-ZETCQYMHSA-N 229.226 1.730 0 40 BDAB C[C@@H]1Oc2c(N)cc(Cl)cc2NC1=O 62525759 CCKOPZTUSWMHBY-BYPYZUCNSA-N 212.636 1.642 0 40 BDAB Cc1ccc(N2CCCC2)c(C(N)=O)c1 68590612 QJJQWQUTQNSKSA-UHFFFAOYSA-N 204.273 1.694 0 40 BDAB in-vitro O=C(O)CC1CCN(C(=O)C2CCC2)CC1 49455825 YUIDKZGLXGFRKB-UHFFFAOYSA-N 225.288 1.500 0 40 BDAB COC(=O)CCc1nc2ccccc2n1C(C)=O 13640672 HNSXZSQTEYECGQ-UHFFFAOYSA-N 246.266 1.802 0 40 BDAB O=C1c2ccccc2C(=O)N1CCN1CCCC1 4599379 VCEZRMWCXQARAP-UHFFFAOYSA-N 244.294 1.378 0 40 BDAB COCc1nnc(S)n1CC(C)C 16957921 KXKDHPCTPVIUPQ-UHFFFAOYSA-N 201.295 1.369 0 40 BDAB C=C(NC(C)=O)c1cc(=O)oc2ccccc12 26897307 LTMNQGUZZGBUKS-UHFFFAOYSA-N 229.235 1.900 0 40 BDAB CCOCCN[C@H](C)Cn1cc(C)cn1 69569660 MNTOUBMIVDOWKI-LLVKDONJSA-N 211.309 1.206 0 40 BDAB O=C1c2cccn2CC[C@H]1[C@@H](O)c1ccncc1 8861930 BJXPSDOBAGZTEN-AAEUAGOBSA-N 242.278 1.819 0 40 BDAB CCOC(=O)c1nc(C2CCCC2)no1 71009332 YGDLZDRONCBUPX-UHFFFAOYSA-N 210.233 1.904 0 40 BDAB NCC[C@@H](O)c1ccc(Br)cc1 19674795 GSWDVKVULHKPED-SECBINFHSA-N 230.105 1.831 0 40 BDAB O=C(NCc1ccc(F)cc1)c1ccc[nH]c1=O 9337712 XABNQWMNHIUZOT-UHFFFAOYSA-N 246.241 1.444 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)no1 75403654 AKBTUZWSTIORSK-SFYZADRCSA-N 238.243 1.422 0 40 BDAB C[C@@H]1C[C@H](N2CCC[C@H](c3ccn[nH]3)C2)C(=O)O1 72270682 ONZMSXVIEJGXSX-SCVCMEIPSA-N 249.314 1.293 0 40 BDAB C[C@H](NC(=O)c1cccn1C1CCCC1)C(N)=O 97080003 MUTBDABRKFGEIF-VIFPVBQESA-N 249.314 1.207 0 40 BDAB CC(C)=CCN[C@H]1CCCC[C@H]1C(N)=O 97103592 UXRQKNMFCSEDHW-MNOVXSKESA-N 210.321 1.586 0 40 BDAB Cc1c[nH]/c(=N/C(=O)Cc2cccc(O)c2)[nH]1 95429556 URUGOAIZGYAIGR-UHFFFAOYSA-N 231.255 1.027 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCO2)cn1 27332024 CTFCCPQUTNBXML-VIFPVBQESA-N 222.244 1.208 0 40 BDAB O=C(CNC(=O)OCc1ccccc1)N=S 22116328 QAGJKHVMGWBUPD-UHFFFAOYSA-N 238.268 1.170 0 40 BDAB CCCc1cc(C(=O)CC(=O)OC)no1 20446770 RQHLOAOODRINPM-UHFFFAOYSA-N 211.217 1.373 0 40 BDAB Nc1ccc(-n2nccn2)cc1C(F)(F)F 32627556 SXFOLYAWSCPTFM-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CCC(=O)c1cnc(N2CCNCC2)cc1C 72223573 AMSOKUAITVDVLQ-UHFFFAOYSA-N 233.315 1.392 0 40 BDAB COc1ccc(OC)c(N[C@H]2CCC[C@@H]2N)c1 218880214 DUQITFNAVYQLPW-QWRGUYRKSA-N 236.315 1.996 0 40 BDAB C[C@@](N)(CO)c1ccc(Br)cc1 38124589 OVNIDBFUZGLLRQ-SECBINFHSA-N 230.105 1.615 0 40 BDAB CC(C)CN[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccccc1 72321652 ZCRLYGGQCYNLKZ-KBUPBQIOSA-N 249.354 1.510 0 40 BDAB biogenic,in-vitro CCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@@H]2O 31156164 DQNGMIQSXNGHOA-RCBCECLLSA-N 224.256 1.039 0 40 BDAB biogenic,in-vitro CC[C@@H](CO)NC(=O)N[C@H]1CC=CCC1 77642743 GBKVXLNHTLKVPH-UWVGGRQHSA-N 212.293 1.165 0 40 BDAB CCc1cc(C(=O)O)c2c(C)nn(C)c2n1 37288875 XSKOKGMXWYYERZ-UHFFFAOYSA-N 219.244 1.537 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1cccc(F)c1 70053314 GHOFUNUQGVVBFI-SNVBAGLBSA-N 223.247 1.167 0 40 BDAB c1cc(N2CCC[C@@H]2c2cnccn2)ncn1 72357374 ACHBGQHQPRKVTA-LLVKDONJSA-N 227.271 1.608 0 40 BDAB CC(C)(C)C(=O)OC/C=C\CN1CCOCC1 31947085 SQOZQOOQRSZVRT-PLNGDYQASA-N 241.331 1.464 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccccc2)[C@@H]1CN 70534473 BKXMYRRMVPQVMI-WCQYABFASA-N 232.327 1.886 0 40 BDAB CNc1ccc([C@H]2CCCN2C(C)=O)cn1 72212469 VOLMXRSWWMQGJS-LLVKDONJSA-N 219.288 1.807 0 40 BDAB CC(=O)N1CCC[C@H]1c1nc(C)cc(N(C)C)n1 72187773 JNBWPFGJUGYKKR-NSHDSACASA-N 248.330 1.534 0 40 BDAB c1ccc(OCCCN2CCCNCC2)cc1 36946397 BITFXMSKDCAHKL-UHFFFAOYSA-N 234.343 1.751 0 40 BDAB CC(C)C(=O)N1CCC[C@@H]1c1ccncn1 72361240 PGRZREALNXMLLY-LLVKDONJSA-N 219.288 1.796 0 40 BDAB Cn1nc(-c2cccc(F)c2)c(C(=O)O)c1N 211401379 PWJCSXAZXVGACC-UHFFFAOYSA-N 235.218 1.507 0 40 BDAB Cn1c(C(=O)Nc2ncn[nH]2)cc2ccccc21 48682523 HVQVKIHEANJCSW-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB O=C(O)CCNC(=O)c1ccc2ncccc2c1 61411415 PNMHVPPIUOAFEH-UHFFFAOYSA-N 244.250 1.439 0 40 BDAB O=C(O)c1nn(-c2ccccn2)nc1Cl 89261693 XTQWQDJCRGYWRD-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)c1ccncc1 83794339 DLDUGSMFTBVNLS-JTQLQIEISA-N 231.255 1.524 0 40 BDAB CNC(=O)c1ccccc1C1CCNCC1 199716472 WPSMNWZJJAPVOI-UHFFFAOYSA-N 218.300 1.513 0 40 BDAB CC(=O)N1CCN(CC2CCCCC2)CC1 40468290 KBTNZLBAEJDRFA-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB Cc1cc(N[C@@H](C)C(=O)O)cc(C)c1N 223773490 GPOGVCTVQSURMY-QMMMGPOBSA-N 208.261 1.771 0 40 BDAB C[C@@H](N[C@@H]1CCCSC1)[C@@H]1CN(C)CCO1 97371047 KNWZWXIIIKKQEL-UTUOFQBUSA-N 244.404 1.191 0 40 BDAB C[C@@]1(C(=O)NCc2ncccc2O)C[C@@H]1F 335145879 HMDYQAVNHZSTFI-GXSJLCMTSA-N 224.235 1.152 0 40 BDAB O=C1CCCc2c1ccc(=O)n2C1CC1 96510715 FZMLXXNOBVRPOA-UHFFFAOYSA-N 203.241 1.702 0 40 BDAB O[C@H]1CCN(CC2CC2)[C@H]1Cc1cccnc1 96061638 LHJPIKTVKVRODB-KBPBESRZSA-N 232.327 1.469 0 40 BDAB CC(C)(C(=O)O)n1ccc2cccnc21 238113137 BLWZXMSEEAAAPV-UHFFFAOYSA-N 204.229 1.856 0 40 BDAB c1cnc(OCC[C@H]2CCOC3(CNC3)C2)nc1 253596244 OXMSVRVLWOOBHQ-NSHDSACASA-N 249.314 1.014 0 40 BDAB Cc1ccc(-n2cc(Br)cn2)nn1 41045228 LIXJTYJQNVUDKT-UHFFFAOYSA-N 239.076 1.733 0 40 BDAB O[C@@H]1CC[C@H]1Oc1ccc(F)cc1F 704111221 RULZTBBXCPFLDO-PSASIEDQSA-N 200.184 1.867 0 40 BDAB CC(C)n1ncc2c1C[C@H](C(N)=O)CCC2 575424858 PNCYLIOOOSMRAL-SECBINFHSA-N 221.304 1.444 0 40 BDAB CO[C@H]1CCOC2(C1)CN(Cc1ccncc1)C2 585105295 SMGJANXLEBUBFZ-ZDUSSCGKSA-N 248.326 1.461 0 40 BDAB CCCn1ncc(N)c1C(=O)N1CCCCC1 685936292 OSHAHBBHDCTFLJ-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB Cc1cc(C)n(CCC(=O)NC(C)C)n1 65548697 HXXPQCMHBWIDFX-UHFFFAOYSA-N 209.293 1.415 0 40 BDAB CCC(=O)N1CCC[C@@H]1c1nccnc1NC 72361314 WLFSURAVJAMDRC-SECBINFHSA-N 234.303 1.592 0 40 BDAB O=C(NCCOC(F)(F)F)c1cccnc1 91252467 QZNLWERTORHYDM-UHFFFAOYSA-N 234.177 1.348 0 40 BDAB Nc1ccc(-c2nc(CO)cs2)cc1 95642082 IVCTTYLPCHIYFW-UHFFFAOYSA-N 206.270 1.885 0 40 BDAB in-vitro c1cc(O[C@@H]2CCCNC2)c2cn[nH]c2c1 80442800 STOFNJTWRGUZBE-SECBINFHSA-N 217.272 1.694 0 40 BDAB in-vitro C/C(=C\C(=O)N1CCC[C@H](C(N)=O)C1)C1CC1 96179432 MGFISVAYVXLWCE-DJYGCBNOSA-N 236.315 1.067 0 40 BDAB COC1(CNC(=O)NC2CC=CC2)CCC1 97055182 BAMOXMCAXPNKAE-UHFFFAOYSA-N 224.304 1.573 0 40 BDAB Cc1ccnc(N2C[C@H]3CN(C4CC4)C[C@@H]3C2)n1 585383978 QFECVEUBLBPJJK-VXGBXAGGSA-N 244.342 1.315 0 40 BDAB Nc1c(O)ccc(F)c1Br 306707367 RITPHKAXJGUNPG-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB CC(C)Cc1nc2ccccc2c(=O)n1N 5000249 DPOSAXOHLXIJOV-UHFFFAOYSA-N 217.272 1.309 0 40 BDAB Brc1ncn(-c2ccncc2)n1 1582935365 WHYWVLAXRCYZCY-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)N1CCC(C)CC1 11959254 ABKYPXAITGORTR-QWRGUYRKSA-N 212.337 1.618 0 40 BDAB CC(C)[C@@H](N)Cn1nnc2ccccc21 12186062 CWFBOCYFGBSTSZ-VIFPVBQESA-N 204.277 1.415 0 40 BDAB CCOc1ccc(OCC(=O)OC)c(C=O)c1 13609123 SPXGMUIGEQRPJU-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB O=[S@@]1Cc2ccc3c(c2C1)C[S@@](=O)C3 14983586 RXZWGYQLTICBOL-OKILXGFUSA-N 226.322 1.211 0 40 BDAB Cc1ncc(C(=O)N2CCCCC2)c(C)n1 19937081 QTKIBCXSFFRDLU-UHFFFAOYSA-N 219.288 1.720 0 40 BDAB O=C(NCCc1cccs1)NCC1CC1 12866002 PNFRNQZTBAXSEY-UHFFFAOYSA-N 224.329 2.000 0 40 BDAB CC[C@H]1CN(Cc2ccc(C(N)=O)cc2)CCO1 27116795 SUYIAHPAENJZIB-ZDUSSCGKSA-N 248.326 1.396 0 40 BDAB C[C@H](F)CCNc1cccc(C(=O)O)n1 263428291 RYJQPDBNNHZYBG-ZETCQYMHSA-N 212.224 1.940 0 40 BDAB Cc1ccc(O[C@@H]2Cc3ccccc3[C@H]2N)nn1 585650903 HKVGNPKVGXUFND-TZMCWYRMSA-N 241.294 1.789 0 40 BDAB CN(C)CC(C)(C)CNC(=S)NC1CC1 57738200 CUEFPHDKXJVBPW-UHFFFAOYSA-N 229.393 1.201 0 40 BDAB C[C@H]1C[C@H](CN)CN1Cc1ccccc1 82164329 BIDKDUYMXXPICF-WCQYABFASA-N 204.317 1.856 0 40 BDAB in-vitro CN(C)CCNC(=O)c1ccc(Cl)c(N)c1 20193621 NYFBRISXVALGRA-UHFFFAOYSA-N 241.722 1.214 0 40 BDAB in-vitro CC[C@H](C)C(=O)NC[C@@H]1CCCN1CC 40488083 NYDVHDSMUUGSIO-QWRGUYRKSA-N 212.337 1.633 0 40 BDAB Cn1ncc(NCc2ccccc2)c1C(=O)O 20353949 YOHYRHMLYLDUJC-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB CC[C@@H](C)C1(CC)C(=O)N(C)C(=O)N(C)C1=O 1668193 GDYZVNWWINOYGP-MRVPVSSYSA-N 240.303 1.479 0 40 BDAB O=C(CCc1ccco1)Nc1c[nH]ccc1=O 40513479 DOHOPKLBBKCHCM-UHFFFAOYSA-N 232.239 1.539 0 40 BDAB CCC(=O)Nc1ccc(-n2ccnc2C)nc1 40554384 DZCDOHFSBKKITE-UHFFFAOYSA-N 230.271 1.924 0 40 BDAB CCC1(CC)S[C@H](C)C(=O)NC1=O 2035543 OYXWEOJXJQHXNC-ZCFIWIBFSA-N 201.291 1.323 0 40 BDAB CCOCCOC[C@@H](O)c1ccccc1 2045222 RYGXNZPAVWCDKS-GFCCVEGCSA-N 210.273 1.773 0 40 BDAB COc1cc(C)c(C)cc1C[C@@H](N)C(=O)O 3679882 QZIUQBIABLBXMY-SNVBAGLBSA-N 223.272 1.266 0 40 BDAB CN(C[C@@H]1COc2ccccc2O1)C(=O)C1CC1 32966919 YINXPJYTMXYTOS-LLVKDONJSA-N 247.294 1.695 0 40 BDAB O=C(O)[C@H](c1ccccc1)N1CCC(O)CC1 21795126 ZJDTZMAMQPBQMM-LBPRGKRZSA-N 235.283 1.269 0 40 BDAB O=C(NCc1ccccc1)c1ccc(=O)oc1 506609 VDDLJIADKPQDJX-UHFFFAOYSA-N 229.235 1.570 0 40 BDAB Cc1ccccc1-n1ncc2c(=O)[nH]cnc21 8867333 HJCRMBPAGYFMQE-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB CN(C)[C@@H](C(=O)O)c1c(F)cccc1F 37358262 JZGLXYSGNXGPCJ-SECBINFHSA-N 215.199 1.652 0 40 BDAB biogenic,in-vitro CNCc1ccccc1N1CCCN(C)CC1 12370647 OEVIJYRNRIFBSO-UHFFFAOYSA-N 233.359 1.548 0 40 BDAB CCN(CC)C(=O)CC[C@@H]1CCCCN1 50931178 KKIWEIUOJUCGLT-NSHDSACASA-N 212.337 1.777 0 40 BDAB COc1cc(N2C[C@H]3CCC[C@H]3C2)ncn1 133506440 LDGMPBQTQUDUSQ-AOOOYVTPSA-N 219.288 1.722 0 40 BDAB CC(C)(C)CC(=O)N1CCN2CCC[C@@H]2C1 27932816 FGEUUJJXRYGHFB-LLVKDONJSA-N 224.348 1.729 0 40 BDAB CCNC[C@@H](O)COc1ccc(C)cc1OC 3117205 GLLCAPGOMRQWDH-LLVKDONJSA-N 239.315 1.353 0 40 BDAB CCOC(=O)C(=O)Nc1cccc(F)c1 3160672 TUVUAGIMMZOPJH-UHFFFAOYSA-N 211.192 1.327 0 40 BDAB O[C@@H]1CCCN(CCOc2ccc(F)cc2)C1 47915853 TUBMBDUWFXFNSW-GFCCVEGCSA-N 239.290 1.661 0 40 BDAB CN(C(=O)[C@H]1CCNC1)c1ccccc1 62112029 VZIWWLIHHFDZEO-JTQLQIEISA-N 204.273 1.259 0 40 BDAB CCCNC(=O)N1CCCC[C@H]1C1OCCO1 69302158 ZUHOISBAFBPJHK-JTQLQIEISA-N 242.319 1.333 0 40 BDAB CC(=O)N[C@H](C)C(=O)NC1CCCCCC1 12861777 MVDIVDKZQFOTSG-SECBINFHSA-N 226.320 1.350 0 40 BDAB C[C@H](OC(=O)c1ccc2ccccc2n1)C(N)=O 3513700 WITUDUILPAYTNS-QMMMGPOBSA-N 244.250 1.265 0 40 BDAB CCc1[nH]c2ccccc2[n+]1CCC(=O)O 8337462 UJFYGDSZLPZQCJ-UHFFFAOYSA-O 219.264 1.493 0 40 BDAB CC[C@@H](NC(=O)c1ccc(F)c(C)c1)C(=O)O 63055406 NKRHUKPYYYHPEI-SNVBAGLBSA-N 239.246 1.727 0 40 BDAB Cc1ccc(N(C)[C@@H]2SC(=O)NC2=O)cc1 4450715 PVWJPRKNHLDJCE-SNVBAGLBSA-N 236.296 1.740 0 40 BDAB NCCc1nc(Cc2ccc(Cl)cc2)no1 21010768 VLRFEGKHTKRQLZ-UHFFFAOYSA-N 237.690 1.815 0 40 BDAB COc1ccc2[nH]c3c(=O)[nH]ncc3c2c1 8656156 JJFRRONWXDVIDD-UHFFFAOYSA-N 215.212 1.413 0 40 BDAB O=C(N=c1[nH]c2ccccc2[nH]1)c1ccon1 67706066 DYZFUNVHDOQTME-UHFFFAOYSA-N 228.211 1.225 0 40 BDAB CN(C)c1ccnc(NC(=O)c2cnsn2)c1 96010794 AMFLXHKCHWLZGZ-UHFFFAOYSA-N 249.299 1.251 0 40 BDAB CC(=O)OCCn1cc(Br)cn1 72191859 WAEICYCGNZOVQX-UHFFFAOYSA-N 233.065 1.209 0 40 BDAB C[C@@H](CO)N(C)C(=O)[C@H]1OCCc2ccccc21 97032118 NGFUUKPAVPIBCO-GWCFXTLKSA-N 249.310 1.140 0 40 BDAB COc1cc2ncc(C(=O)O)c(N)c2cc1OC 62718698 VOWHZRWMDNRXIT-UHFFFAOYSA-N 248.238 1.532 0 40 BDAB biogenic CCOC(=O)[C@@H](CC)c1csc(N)n1 87493580 ZKPUWDUVLLOOQK-LURJTMIESA-N 214.290 1.782 0 40 BDAB CC(C)OCCCC(=O)N1CC[C@H](CO)C1 97107486 DLMMMEWTTDCSCZ-NSHDSACASA-N 229.320 1.032 0 40 BDAB CC(C)c1nnc(NCCn2ccnc2)s1 97115212 KRXIWFBQWPCRDO-UHFFFAOYSA-N 237.332 1.970 0 40 BDAB Cn1ncc2nc(C(F)(F)F)c(C(=O)O)cc21 1554770587 GHCPQVCFUMHRHC-UHFFFAOYSA-N 245.160 1.685 0 40 BDAB CC(C)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(C)(C)C 84409914 CBKQBZQIVBUQDY-NXEZZACHSA-N 242.363 1.698 0 40 BDAB O=C(O)c1ncn(Cc2ccccc2)n1 95093157 NECVCOZCCWXGLH-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB in-vitro C/C(=C\C(=O)N[C@@H]1CCCC[C@H]1O)C1CC1 95441364 DOVDOXIBBHLHAL-SVKHLYGUSA-N 223.316 1.762 0 40 BDAB CN(C)c1nc2ncc(CCC(=O)O)cc2o1 85347732 IOTNPZWQMABPNO-UHFFFAOYSA-N 235.243 1.306 0 40 BDAB COCc1ccc(CN[C@H](C)C(=O)OC)cc1 88568266 VRXIXXWRDLBBSP-SNVBAGLBSA-N 237.299 1.484 0 40 BDAB Cc1ccnc(NCc2ccccn2)n1 61858893 FIRHBUCKEGXDOD-UHFFFAOYSA-N 200.245 1.792 0 40 BDAB CCc1c(C(=O)O)nnn1-c1cccc(F)c1 36895354 CTEJTMZZDNJQII-UHFFFAOYSA-N 235.218 1.667 0 40 BDAB in-vitro CCNS(=O)(=O)c1ccc(C)cc1Cl 37022687 XNYHUJPIFCJNRM-UHFFFAOYSA-N 233.720 1.947 0 40 BDAB O=C(O)COC[C@H]1CCN(Cc2ccccc2)C1 79390239 WYWKFFDCRWCOTD-ZDUSSCGKSA-N 249.310 1.610 0 40 BDAB O=C(O)c1cc2c(N3CCCC3)ncnc2s1 217693934 FEMILRZTPHPVJW-UHFFFAOYSA-N 249.295 1.990 0 40 BDAB CCOc1ccc(-n2cnc(CO)c2)cc1 217748773 FBEUJYGDWQTVEV-UHFFFAOYSA-N 218.256 1.763 0 40 BDAB CC(=O)N1CCC[C@](C)(c2cc[nH]n2)C1 72187715 ROKDUCNKEBETOL-NSHDSACASA-N 207.277 1.310 0 40 BDAB CSc1nccc(N2CCC[C@H](CO)C2)n1 72203365 OBOQPUOKZONGCG-VIFPVBQESA-N 239.344 1.407 0 40 BDAB CC(=O)N[C@H]1CCCC[C@@H]1N(CCO)C(C)C 79405452 KFMFJKAQLUCOSW-STQMWFEESA-N 242.363 1.136 0 40 BDAB C[S@](=O)c1ncc(C(F)(F)F)c(Cl)n1 218728415 DDMVQOJYCISAPV-AWEZNQCLSA-N 244.625 1.886 0 40 BDAB CN(C)[C@@H](C(=O)O)c1ccc(F)cc1F 37358364 JSPADFSDGCWBFN-SECBINFHSA-N 215.199 1.652 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1ccccn1 42511350 DTBHZLKDHKNCIY-JTQLQIEISA-N 230.271 1.097 0 40 BDAB N[C@@H](CO)c1cc(Br)cs1 41678727 YEKUOYPMPXADTL-YFKPBYRVSA-N 222.107 1.503 0 40 BDAB COc1ccccc1CN1C[C@H](CO)CC1=O 11893269 SIGFALFWKLOJNR-SNVBAGLBSA-N 235.283 1.036 0 40 BDAB Cc1ccccc1Oc1[nH]nnc1C(=O)O 225809880 MTXUVTNARHBOLT-UHFFFAOYSA-N 219.200 1.604 0 40 BDAB COc1ccc(OC)c2c(NCCN)ccnc12 222682250 HLSUEHLMPHXONT-UHFFFAOYSA-N 247.298 1.623 0 40 BDAB C[C@@H]1C[C@@H](CN)CCN1C(=O)OC(C)(C)C 84237655 QGYMPOQFLAXXFG-ZJUUUORDSA-N 228.336 1.981 0 40 BDAB COC(=O)[C@H]1CC(=O)C[C@@H](C(F)(F)F)C1 225757539 UZIVJGQTCQUMMX-RITPCOANSA-N 224.178 1.707 0 40 BDAB Cc1cc(NCCC(=O)O)cc(C)c1N 223773307 IBMVSNZWIMCSTG-UHFFFAOYSA-N 208.261 1.772 0 40 BDAB CCOC(=O)c1ccc(NC(C)C)nn1 224681007 OIBUVSSUFWWPKS-UHFFFAOYSA-N 209.249 1.474 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)c1ccsc1 45447547 HQXBNXVUMMWQHX-DTWKUNHWSA-N 225.313 1.998 0 40 BDAB COC(=O)Cc1cc(F)c(O)cc1F 228906759 QJMHCLSOZCWZCQ-UHFFFAOYSA-N 202.156 1.386 0 40 BDAB COC(=O)[C@H](N)c1ccc(OC)c(F)c1 83445897 NAUNFLKLQIEQKR-SECBINFHSA-N 213.208 1.007 0 40 BDAB CCc1ccsc1C(=O)OCCC(=O)NC 96452549 YEQZMBWMNBASQY-UHFFFAOYSA-N 241.312 1.603 0 40 BDAB Cc1cc(Cl)cc(=O)n1CCCN(C)C 95098139 WKHHLSWMEGZVKZ-UHFFFAOYSA-N 228.723 1.762 0 40 BDAB COC(=O)c1cc2c(nc1Cl)CCNC2 90513314 ABMYEXLGLUGBSM-UHFFFAOYSA-N 226.663 1.167 0 40 BDAB Cc1ccc(CN2CCCC3(C2)OCCO3)o1 97377011 ONJHANXOVMDMAW-UHFFFAOYSA-N 237.299 1.927 0 40 BDAB CN(C)CCN(CCCN)Cc1ccccc1 96523791 KPCNNOKUIQMAKN-UHFFFAOYSA-N 235.375 1.399 0 40 BDAB Nc1nc(CO)c(-c2ccccc2)s1 1535646197 POCDVRVTOVYAHT-UHFFFAOYSA-N 206.270 1.885 0 40 BDAB CC(C)N1CCC(n2cccc(N)c2=O)CC1 95097356 KIUMRIMQPGHKNW-UHFFFAOYSA-N 235.331 1.476 0 40 BDAB COC(=O)c1cc(N2CCCCC2)ccn1 95919647 RGHMSARIORTJCY-UHFFFAOYSA-N 220.272 1.859 0 40 BDAB Cc1cnn(C)c1CNc1cnn(C)c1C 256053311 QXXXTEZMAQQVIE-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB O=C(O)c1nc(-c2cccc(F)c2)no1 75624304 CLESYSDDJOHDGR-UHFFFAOYSA-N 208.148 1.574 0 40 BDAB CC(=O)CC1CN(C(=O)OC(C)(C)C)C1 107453230 PIWDSSGEOZAYQK-UHFFFAOYSA-N 213.277 1.832 0 40 BDAB CC(=O)N1CC[C@@](O)(COc2ccccc2)C1 585269391 RNPGHVNNWBBNMH-ZDUSSCGKSA-N 235.283 1.049 0 40 BDAB O=C(CC(F)(F)F)NCc1ccncc1 44596486 USTAWEWQFNUEBK-UHFFFAOYSA-N 218.178 1.650 0 40 BDAB CC[C@@H]1CCCCN1CC(=O)N[C@@H](C)COC 61745534 YUSUERYQLDEGLG-NWDGAFQWSA-N 242.363 1.402 0 40 BDAB CCCNC[C@H]1CCc2nnc(C(C)C)n2C1 69564991 HHKANITZIBEABR-LLVKDONJSA-N 236.363 1.964 0 40 BDAB c1ncc(CNc2cnn3c2CCCC3)[nH]1 895445391 ZFVDBLYMTJXJKM-UHFFFAOYSA-N 217.276 1.555 0 40 BDAB C[C@H](O)[C@H]1CCCN(Cc2nccs2)C1 89929633 AIOWJRXKEJMDOW-UWVGGRQHSA-N 226.345 1.736 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C(=O)O)C[C@@H]21 258336231 SUXGWDQNDLINIH-VGMNWLOBSA-N 241.287 1.717 0 40 BDAB CONC(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21 164523715 JFNVMIGNJNNKSN-GRYCIOLGSA-N 232.283 1.575 0 40 BDAB O=C(O)c1cc(C(=O)c2ccco2)c[nH]1 35369479 YWWAGKVVFRQEFK-UHFFFAOYSA-N 205.169 1.537 0 40 BDAB COc1ccccc1NC(=O)N1CCN(C)CC1 4783073 MBVUZIJENZJPGJ-UHFFFAOYSA-N 249.314 1.475 0 40 BDAB Cc1ccc2c(c1)[C@H](O)[C@H]1CN(C)CC[C@@]1(O)O2 1889077197 DSXRTJMFSZHNNW-KWCYVHTRSA-N 249.310 1.061 0 40 BDAB CCCn1nccc1C(=O)NC1CCCC1 28222383 LAWSGQSSCCNYCY-UHFFFAOYSA-N 221.304 1.966 0 40 BDAB CCCN1CCN(c2ccccn2)CC1 40459003 VXJKHIKEAVZAFG-UHFFFAOYSA-N 205.305 1.614 0 40 BDAB C[C@H]1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2O1 2055759323 LLRIBRLKKZMHCA-AXFHLTTASA-N 224.304 1.311 0 40 BDAB CC[C@H](C)N1CCC(C(=O)NC2CC2)CC1 2086882984 LOMFSTZWJNBYAN-JTQLQIEISA-N 224.348 1.776 0 40 BDAB Cc1cccc(OC[C@@H]2CCC(=O)N2)n1 585655227 XLDVGUDENJATOG-VIFPVBQESA-N 206.245 1.047 0 40 BDAB Cc1ccc(S(=O)(=O)N2[C@H]3CCC[C@H]32)cc1 5683529 KCGSYHXXVLNFJN-FUNVUKJBSA-N 237.324 1.920 0 40 BDAB CCOC(=O)Cc1cnc(C(C)(C)C)[nH]c1=O 17111128 BPEVJSLUAXMXTF-UHFFFAOYSA-N 238.287 1.173 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NC(C)(C)CCC(=O)O 50194907 WUQFUPFWBVBGMC-HTQZYQBOSA-N 213.277 1.402 0 40 BDAB Nc1ccc(Cl)c(C(=O)NC2CC2)c1 20193956 UMIDNNZSBUQSFV-UHFFFAOYSA-N 210.664 1.814 0 40 BDAB in-vitro Cc1cccc(C(=O)N2CCCC2)c1N 20283672 JCRZKBKIXAQQNG-UHFFFAOYSA-N 204.273 1.813 0 40 BDAB in-vitro C[C@@H]1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-] 195015 BUAYVMBAEHVRMC-VIFPVBQESA-N 220.272 1.815 0 40 BDAB NC(=O)c1oc2ccc(Cl)cc2c1N 552866 DSULSHPYVGTEJW-UHFFFAOYSA-N 210.620 1.767 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H]2C[C@@H]21 100646305 SDTQQTUDFXUEEX-CSMHCCOUSA-N 227.260 1.326 0 40 BDAB Nc1nc(SCc2ccc(F)cc2F)n[nH]1 50884980 FDNMRXQYFBRYBE-UHFFFAOYSA-N 242.254 1.957 0 40 BDAB CO[C@@H]1CCON1C(=O)c1ccccc1 1636384 CBVVBUODFKHGEQ-SNVBAGLBSA-N 207.229 1.437 0 40 BDAB Cc1ncc(C(N)=O)c2c1OC(C)(C)OC2 1680518 LDGLRYBNWJPSMZ-UHFFFAOYSA-N 222.244 1.134 0 40 BDAB NCc1nccn1Cc1ccc(F)cc1 51004276 IYGKNACAZVAGEJ-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB COc1cccc(-c2cc(C(N)=O)on2)c1 266262 JMIYRSSMCUNVBR-UHFFFAOYSA-N 218.212 1.449 0 40 BDAB CC(=O)CC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 6794993 FNTZQVBJCPBJAH-IEBDPFPHSA-N 211.305 1.906 0 40 BDAB C[C@@]12CC[C@H](CC1=O)[C@@]2(C)CS(=O)(=O)O 104376490 AVXBCNFAWJPVFX-SZEHBUNVSA-N 232.301 1.270 0 40 BDAB Cc1noc(C)c1COC(=O)c1nccnc1N 21304275 AKGOUDPGXSWNOT-UHFFFAOYSA-N 248.242 1.021 0 40 BDAB CC(=O)Nc1ccc([C@@H]2NCCS2)cc1 52537777 UTUASLMFNMSSIQ-LLVKDONJSA-N 222.313 1.980 0 40 BDAB in-vitro CN1CCN(C(=O)CC2CCCC2)CC1 33018965 RGEBDYZSAVUETB-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB CCC(=O)NCC(=O)N1CCc2ccccc2C1 41428502 WECGTLSIURPMFX-UHFFFAOYSA-N 246.310 1.098 0 40 BDAB CC(=O)[C@@H]1[C@@H]2Oc3ccccc3[C@@H]1NC(=O)N2C 104744562 GQYPOYATJTZUAJ-SRVKXCTJSA-N 246.266 1.306 0 40 BDAB O=C(Cc1ccccc1F)NCCn1ccnc1 41904810 WKEUPLDNAYTVPI-UHFFFAOYSA-N 247.273 1.381 0 40 BDAB C[C@@](O)(CN)c1ccccc1Br 55032547 TWPDFEVARUDLQD-SECBINFHSA-N 230.105 1.615 0 40 BDAB Cc1cccc(-n2ccnc2SCC(N)=O)c1 23083155 KCBDIZVIGYAZQO-UHFFFAOYSA-N 247.323 1.758 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCCc1cn2ccccc2n1 23319425 XFGIDHOSDUFSFW-PWSUYJOCSA-N 243.310 1.649 0 40 BDAB O[C@@H]1C[C@]23C=C[C@@]2(CCC32OCCO2)C1 104153670 XEOIIRGSYGWGPB-HBNTYKKESA-N 208.257 1.221 0 40 BDAB Nc1cc(F)c(Br)cc1C=O 118356880 GYVCCEQPONQYPM-UHFFFAOYSA-N 218.025 1.983 0 40 BDAB COC(=O)CCCNC(=O)c1ccc(F)cc1 35673014 JWDCDBDETIGETK-UHFFFAOYSA-N 239.246 1.509 0 40 BDAB O=C(NCCc1ccccc1)N1CCC[C@@H]1CO 58341750 AWZBNZQBNNAOCN-CYBMUJFWSA-N 248.326 1.395 0 40 BDAB Cc1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(C)o1 27932347 FKKXAKMDLHPVNK-GFCCVEGCSA-N 248.326 1.817 0 40 BDAB O=C(NC1CC1)c1cnn(Cc2ccccc2)c1 8077328 VPNHENLXQOXLFM-UHFFFAOYSA-N 241.294 1.824 0 40 BDAB CCN1C(=O)N/C(=C/c2ccccc2F)C1=O 409243441 WKCKWHLTTMAZMI-JXMROGBWSA-N 234.230 1.738 0 40 BDAB COc1ccc(CC(=O)Nc2ccn(C)n2)cc1 13012582 RSEXOROAYTUMIU-UHFFFAOYSA-N 245.282 1.610 0 40 BDAB Cc1cc(N)ccc1NC(=O)CN1CCCC1 4245424 NGMMOWLGEFIAAV-UHFFFAOYSA-N 233.315 1.612 0 40 BDAB Cc1ccc(F)cc1NC(=O)NCCCO 65587015 UQOFFFIFFLPFNP-UHFFFAOYSA-N 226.251 1.638 0 40 BDAB CN(CCC(=O)O)CCc1ccc2c(c1)CCO2 82294815 MYLKAISSIXNOKS-UHFFFAOYSA-N 249.310 1.571 0 40 BDAB CC(C)(C)n1nnnc1SCc1ccon1 69622016 RCFCIZALFUNPFM-UHFFFAOYSA-N 239.304 1.708 0 40 BDAB Cc1cc(C)n(C2CN(Cc3cc(C)on3)C2)n1 69923341 PASHJUVORHQQCB-UHFFFAOYSA-N 246.314 1.853 0 40 BDAB C[C@@H](OCCOc1ccccc1)C(=O)O 19481599 VYMWHOXHPAMUTR-SECBINFHSA-N 210.229 1.555 0 40 BDAB COC[C@H](N[C@@H](C)C(=O)N(C)C)c1ccco1 96013875 DTHUSHMKCYUEIO-UWVGGRQHSA-N 240.303 1.033 0 40 BDAB Cc1ccc(C(=O)NCc2cnn(C)c2)cc1C 28229417 GFSBRIJUCDHPQO-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB Cn1cnnc1Sc1ccc(N)cc1 9428920 KKPHKWKSLJDIQR-UHFFFAOYSA-N 206.274 1.549 0 40 BDAB in-vitro Cc1nnc(N(C)C[C@H](C)C(=O)O)s1 83583303 KSYVRZUNVFPXIZ-YFKPBYRVSA-N 215.278 1.003 0 40 BDAB CC[C@@H]1c2ccsc2CCN1CC(N)=O 9722100 ZOZZANSXXKOURQ-SECBINFHSA-N 224.329 1.543 0 40 BDAB Cc1cc(C)n(C2CN(CCOC(C)C)C2)n1 72268748 VEPAWDUBRSAFAA-UHFFFAOYSA-N 237.347 1.782 0 40 BDAB COC(=O)C(C)(C)CNC1C[C@@H](C)O[C@H](C)C1 97081555 JKVJXHWEGLAZAV-NXEZZACHSA-N 243.347 1.731 0 40 BDAB CCO[C@H]1C[C@H](N(C)CCC(=O)NC)C1(C)C 89985605 HUZUOXIZTNCEQM-QWRGUYRKSA-N 242.363 1.258 0 40 BDAB O=C(N[C@@H]1CCc2nccn2C1)c1ccncc1 97197362 VMKJHQRXTMTKGK-LLVKDONJSA-N 242.282 1.023 0 40 BDAB Cc1cccc(C(=O)N2CCN[C@@H](C)C2)c1C 88059167 QVASEBUEKAHIAJ-NSHDSACASA-N 232.327 1.737 0 40 BDAB CCOC(=O)[C@H](N)[C@@H](O)c1ccc(Cl)cc1 85274695 JPICESXBDBFKHF-ZJUUUORDSA-N 243.690 1.264 0 40 BDAB FC(F)(F)Cc1nc(C2CCNCC2)no1 62253508 JPDGIYSPGPDOCR-UHFFFAOYSA-N 235.209 1.641 0 40 BDAB CCn1ncc(-c2cc(CNC)on2)c1C 35655524 UDAFPGCAJSOIQD-UHFFFAOYSA-N 220.276 1.586 0 40 BDAB Cc1cc(C)c2ncn(CN3CCOCC3)c2c1 73634231 MHGZJLDRWZDLCI-UHFFFAOYSA-N 245.326 1.943 0 40 BDAB CNC(=O)c1cccc([C@H]2CCCN(C)C2)n1 72187746 RGDHNTRZTSONRD-JTQLQIEISA-N 233.315 1.250 0 40 BDAB CCN(CC(=O)O)c1cc(OC)ccc1OC 76621168 IDWNGBVGGPIMSL-UHFFFAOYSA-N 239.271 1.615 0 40 BDAB Nc1ccn(Cc2ccc(F)c(F)c2)n1 71978666 WUPOTJORKQSIQQ-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB Nc1cccc(Cl)c1N1CC[C@@H](O)C1 42783200 LCLKHRIVEVLKNL-SSDOTTSWSA-N 212.680 1.493 0 40 BDAB COCCNC(=O)c1cc(C)c(C)cc1C 74951564 MVJHMQOMMIEWHK-UHFFFAOYSA-N 221.300 1.988 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@@H]2CCC[C@@H]21 89817842 NWNQYUGWOHSSQB-SRVKXCTJSA-N 223.316 1.957 0 40 BDAB CC[C@@H](C)NC(=S)Nc1cc(OC)ncn1 225181417 OTRJOPAVDUWHRB-SSDOTTSWSA-N 240.332 1.570 0 40 BDAB CN(CC(N)=O)Cc1ncc(-c2ccccc2)o1 45945059 LKZMVNHJSRDPOS-UHFFFAOYSA-N 245.282 1.259 0 40 BDAB CC[C@H](C(=O)O)N(C)c1cccc(OC)c1 224997257 OGWYHTRDNFJZDD-LLVKDONJSA-N 223.272 1.995 0 40 BDAB C[C@@H]1CCC[C@H]2CCCN(CC(N)=O)[C@@H]21 48326374 GNVFJLRIGNOVOF-JFGNBEQYSA-N 210.321 1.372 0 40 BDAB COc1c(C)cccc1CNC(C)(C)CO 95094798 JNIHCZKAAWSQNW-UHFFFAOYSA-N 223.316 1.864 0 40 BDAB CCS[C@H]1CCC[C@H](NS(C)(=O)=O)C1 98018497 BNMDAHWRSRTRHS-IUCAKERBSA-N 237.390 1.600 0 40 BDAB O=Cc1c[nH]c(I)c1 98179574 LNVPICFTJCCZQD-UHFFFAOYSA-N 220.997 1.432 0 40 BDAB CCS(=O)(=O)N1CC2(CCC2)[C@@H]1C(C)C 336090916 JMKZEYHHZZSMMY-JTQLQIEISA-N 231.361 1.847 0 40 BDAB Cc1noc(-c2cc3n(n2)CCCC3=O)n1 96511745 PHVURRGBHZMPPJ-UHFFFAOYSA-N 218.216 1.218 0 40 BDAB COC(=O)c1ccc(O)nc1C(F)(F)F 95761248 GGBFROYOVJIVCZ-UHFFFAOYSA-N 221.134 1.593 0 40 BDAB COc1ccc([C@H](C)n2cc(C(=O)O)nn2)cc1 96510201 GKYFDLWVAVNYSC-QMMMGPOBSA-N 247.254 1.594 0 40 BDAB Cc1ncnc(N2CC[C@H](C(=O)O)C2)c1C 96516862 XSFPXGSMBYYGKG-VIFPVBQESA-N 221.260 1.004 0 40 BDAB NC[C@H]1CCC[C@@H]1NC(=O)c1ccccc1 61883016 NIJQILQTVXBQMS-NEPJUHHUSA-N 218.300 1.544 0 40 BDAB O=C(NC1CC1)c1n[nH]c2ccccc12 1425356 BWDCVCREASIZKJ-UHFFFAOYSA-N 201.229 1.455 0 40 BDAB CN(C)c1ncccc1CNc1ncccn1 48559452 HOHQZTZWELSPJJ-UHFFFAOYSA-N 229.287 1.550 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@@H]1CN 953075411 MBKZWKQHJYYLPU-UTLUCORTSA-N 226.320 1.591 0 40 BDAB CC(C)(CNC(=O)N1CCCCCC1)C(N)=O 71806549 FSORCOBARVFLRN-UHFFFAOYSA-N 241.335 1.084 0 40 BDAB Cc1cnn(CCNC[C@@H]2CCCCO2)c1 72253054 CYMIZACHVBDDGH-LBPRGKRZSA-N 223.320 1.350 0 40 BDAB O=C(O)c1cnc2cc3c(cc2c1)OCCO3 84021845 UVTCWDZUZYCHJA-UHFFFAOYSA-N 231.207 1.704 0 40 BDAB O=C(NCCO)Nc1cccc2ccccc12 1698067 ZOOPIJPMIZZGJT-UHFFFAOYSA-N 230.267 1.954 0 40 BDAB ON=Cc1ccc(Br)cn1 387927449 REIWTWVVFCFHCB-UHFFFAOYSA-N 201.023 1.652 0 40 BDAB Cc1ccc2c(c1)CNCC1(CCN(C)CC1)O2 19219566 ZDXZAZGEKIGFFN-UHFFFAOYSA-N 246.354 1.941 0 40 BDAB C[C@H](c1nc(-c2cccs2)no1)n1cncn1 19789567 CIYBQPLYOQEZQX-SSDOTTSWSA-N 247.283 1.999 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1ccc(F)cc1F 169217711 FMYNHXMQHKKCAF-ZANVPECISA-N 241.281 1.868 0 40 BDAB c1ncc([C@@H]2CCCN2)nc1NC1CCOCC1 205698083 UYPQJPLFUSJWKY-NSHDSACASA-N 248.330 1.492 0 40 BDAB Fc1ccc(Br)cc1-c1nn[nH]n1 2523090 NNAWOWCCSPBSSJ-UHFFFAOYSA-N 243.039 1.768 0 40 BDAB in-vitro O=C(NCCCO)c1ccc(F)cc1F 28211004 LVIKJQVVALFQCA-UHFFFAOYSA-N 215.199 1.077 0 40 BDAB FC[C@H]1CCCN(c2ccc3nncn3n2)C1 882800875 UIXHTIZWIPRULP-SECBINFHSA-N 235.266 1.310 0 40 BDAB O[C@H]1CCN(c2ccc(C(F)(F)F)nc2)C1 892326009 VNLQENYCMVQXKK-QMMMGPOBSA-N 232.205 1.671 0 40 BDAB CCOC(=O)[C@@H](C)N1CCS[C@H](C)CC1 249041273 NEROHGVBNVQVJF-NXEZZACHSA-N 231.361 1.765 0 40 BDAB O=c1ccc(Cl)cn1CCC1(O)CCC1 664055061 IZEIDBAWAKLOST-UHFFFAOYSA-N 227.691 1.807 0 40 BDAB COC1(CN2C[C@@H]3CCCN[C@@H]3C2)CCCC1 335691842 RXBDMHUIGRKBKH-QWHCGFSZSA-N 238.375 1.629 0 40 BDAB C/C=C/C(=O)N1CCC[C@@H](Oc2ccncn2)C1 575609494 MBVBCRGHRHIBOP-JRBALWBOSA-N 247.298 1.423 0 40 BDAB C[C@H]1CNC(=S)N(C(C)(C)C)C1=O 1711062 RNYMOWZKRYALFL-LURJTMIESA-N 200.307 1.138 0 40 BDAB c1ccc(NCCNCc2ncc[nH]2)cc1 75108031 CVYBOUYSLQWSKQ-UHFFFAOYSA-N 216.288 1.611 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 11891345 POFNOURPIVBRIP-GFCCVEGCSA-N 247.294 1.552 0 40 BDAB CCNS(=O)(=O)c1c(C)cc(C)cc1C 305132 LSQWSPKPUODSNX-UHFFFAOYSA-N 227.329 1.910 0 40 BDAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CO 32628349 FMATXKUIGQODAH-VWYCJHECSA-N 214.305 1.983 0 40 BDAB CCOC(=O)[C@H](C)c1nc2ccccc2[nH]c1=O 8653785 CVOVFRILKMNGBC-MRVPVSSYSA-N 246.266 1.590 0 40 BDAB CN1CCCN(C(=O)C[C@@H]2C=CCC2)CC1 32747817 UJDMUDHYUSHBCY-GFCCVEGCSA-N 222.332 1.507 0 40 BDAB Cc1nnnn1-c1ccc(Br)cc1 16363552 ZFUIYWIAFBEXLY-UHFFFAOYSA-N 239.076 1.733 0 40 BDAB C[C@H](Sc1ccccc1)C(=O)N[C@H](C)CO 32803300 FCQZWOYMPSHEIK-ZJUUUORDSA-N 239.340 1.664 0 40 BDAB CCC1(O)CN(C(=O)/C=C/c2ccc(C)o2)C1 89649646 HJRQQRJIKXAXTF-VOTSOKGWSA-N 235.283 1.585 0 40 BDAB CN(C)C(=O)C[C@@H](CN)c1ccccc1 57494135 LBHCYAOJKODXGR-NSHDSACASA-N 206.289 1.207 0 40 BDAB Cc1nccn1-c1ccc(C(=O)O)cn1 22168801 VDOXJBFYYOMBGL-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CC(C)Cc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1 22334860 BVCSCCNAFAOXCA-JTQLQIEISA-N 249.310 1.916 0 40 BDAB COC(CCn1nccc1Cl)OC 115174461 VIHBWIJCKRVNCX-UHFFFAOYSA-N 204.657 1.546 0 40 BDAB CCOC[C@H](O)CSc1nncs1 68952012 ZAORFWWYORWTDY-LURJTMIESA-N 220.319 1.028 0 40 BDAB CC(=O)Nc1sc(N)nc1-c1ccco1 26688349 KGSIDZNQGNZDMV-UHFFFAOYSA-N 223.257 1.944 0 40 BDAB O=C(Nc1ncn[nH]1)c1cc2ccccc2[nH]1 57846619 FNBXOVZEHRKGEE-UHFFFAOYSA-N 227.227 1.538 0 40 BDAB O=C(O)[C@H]1CCN(Cc2cccc(F)c2F)C1 62133465 QFIXYWBHICCVSX-VIFPVBQESA-N 241.237 1.871 0 40 BDAB CCN(Cc1ccccc1C)C(=O)[C@@H]1CCNC1 62113011 SGJLTVSHZVWHEX-CYBMUJFWSA-N 246.354 1.953 0 40 BDAB CC(C)NC(=O)Nc1ccc(-n2cccn2)nc1 48134861 SSNLXCCAZWRTIC-UHFFFAOYSA-N 245.286 1.797 0 40 BDAB CC(C)(C)NC(=O)CCNC(=O)c1ccccc1 10463236 QHBFZIDTLFVCJG-UHFFFAOYSA-N 248.326 1.721 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccsc2)[C@H]1CN 69726138 KBAZJDVDNLAWNF-ONGXEEELSA-N 238.356 1.948 0 40 BDAB Cc1nc(CSc2nccn2C)no1 48362171 OTLUNAIFNYLQQW-UHFFFAOYSA-N 210.262 1.404 0 40 BDAB CN(CC1CC1)c1ncnc2c1cnn2C 48565855 WZAKYZDOADBXEP-UHFFFAOYSA-N 217.276 1.210 0 40 BDAB CCOCCCC(=O)Nc1cc(CC)n[nH]1 49139394 WAGNQINHJBLYAV-UHFFFAOYSA-N 225.292 1.727 0 40 BDAB O=C(O)c1ccccc1N/C=C\[N+](=O)[O-] 4498763 YWPFGPVRLBUCRW-WAYWQWQTSA-N 208.173 1.545 0 40 BDAB c1csc(CCN[C@@H]2CCc3ncnn3C2)c1 69652332 ALLROTHVKGWXEN-SNVBAGLBSA-N 248.355 1.487 0 40 BDAB C[C@@H](CCC(=O)O)NC(=O)c1ccc(F)cc1 70310207 CXTGPFSBGKLUMO-QMMMGPOBSA-N 239.246 1.809 0 40 BDAB CNC(=O)CN1CC[C@@H](c2ccccc2F)C1 69771924 JXWSXWZZKYIELE-SNVBAGLBSA-N 236.290 1.361 0 40 BDAB CC[C@H](C)C(=O)N[C@H]1CCSC1=O 5665319 KJDDFGYZJOTUJU-BQBZGAKWSA-N 201.291 1.181 0 40 BDAB NC[C@@H](CO)Cc1cccc(OC(F)(F)F)c1 71790444 YMPQGOHOAQMWMU-VIFPVBQESA-N 249.232 1.695 0 40 BDAB in-vitro COC(=O)C[C@H](O)c1cccc(Cl)c1 95637073 YVNZOWCPXSCKBU-VIFPVBQESA-N 214.648 1.937 0 40 BDAB CC1(NC(=O)OC(C)(C)C)CC(N)C1 95743254 GBSIQLWXIWQGFC-UHFFFAOYSA-N 200.282 1.391 0 40 BDAB COC(=O)CN[C@H](C)c1cc(F)ccc1OC 95984489 HZLFDKRNNVWPLA-MRVPVSSYSA-N 241.262 1.658 0 40 BDAB CCc1nc(COc2c(C)nn(C)c2C)no1 89290025 DOHITCSHGJGNNQ-UHFFFAOYSA-N 236.275 1.561 0 40 BDAB NCc1cc(O)ccc1Br 67173010 ROSWINSPQZNXHU-UHFFFAOYSA-N 202.051 1.613 0 40 BDAB c1cncc(N=c2[nH]ncn2CC2CC2)c1 554804598 SKBHMVMPWMBSQS-UHFFFAOYSA-N 215.260 1.249 0 40 BDAB Nc1ncc(CNCCc2ccc(F)cc2)cn1 62717378 QDKZBPXRYTXNOC-UHFFFAOYSA-N 246.289 1.530 0 40 BDAB N[C@@H]1CCCN(c2cc(-c3ccncc3)n[nH]2)C1 229643523 UKSCIODFAAAQFY-LLVKDONJSA-N 243.314 1.399 0 40 BDAB CCOCCNCc1ccccc1OC 35098249 FQKNICLGCMRJDF-UHFFFAOYSA-N 209.289 1.821 0 40 BDAB COc1ccc(CCC(=O)N(C)C)cc1OC 38772687 JOSKHBXTFIPZHZ-UHFFFAOYSA-N 237.299 1.725 0 40 BDAB C[C@@H](C(=O)O)n1ncc(=O)c2ccccc21 72221046 XLQVCWLIEYIBLN-ZETCQYMHSA-N 218.212 1.042 0 40 BDAB COC[C@H](C)OC(=O)c1ccc(OC)c(N)c1 20155870 LPRXCHJBIZZEEN-QMMMGPOBSA-N 239.271 1.469 0 40 BDAB COc1nccn(-c2cc(C)cc(C)c2)c1=O 6817424 QHRKGWQPFWJYQC-UHFFFAOYSA-N 230.267 1.858 0 40 BDAB c1ncc(COC[C@H]2CCCCN2)s1 72203782 INPCFUJUGCPAPP-SECBINFHSA-N 212.318 1.802 0 40 BDAB CC(C)c1c(C(=O)O)cc(O)c(O)c1O 79571341 PXVPDOFXSBHYAO-UHFFFAOYSA-N 212.201 1.625 0 40 BDAB CC[C@H](C)[C@@H](Nc1ccc(N)cc1N)C(=O)O 71782956 JGIKEBHAJAQFNZ-WRWORJQWSA-N 237.303 1.762 0 40 BDAB O=c1[nH]c2ccccc2c2c1CNCC2 77259817 MVNIKEWMEAAXDG-UHFFFAOYSA-N 200.241 1.174 0 40 BDAB O=C(c1cncc(F)c1)N1CC=CCC1 238954833 XSTKKBGYEJYNSY-UHFFFAOYSA-N 206.220 1.623 0 40 BDAB c1cc(C2OCCO2)cc(-n2ccnc2)c1 34076998 QDRPOPKDBASSCU-UHFFFAOYSA-N 216.240 1.918 0 40 BDAB CC(C)N(CCN1CCCNCC1)C(C)C 72209740 RXBCQQZIPYIIDX-UHFFFAOYSA-N 227.396 1.401 0 40 BDAB Cc1cncc([C@@H]2CCCN2c2ncccn2)n1 72357263 FOYWDYDFMGDWIT-LBPRGKRZSA-N 241.298 1.917 0 40 BDAB CN(CCC(=O)O)C(=O)c1cc(C2CC2)on1 37931998 DRTGILVSOKAHEY-UHFFFAOYSA-N 238.243 1.099 0 40 BDAB COCCOc1ccc2ncc(C(=O)O)cc2c1 72226654 GVHGEDNISCNFLV-UHFFFAOYSA-N 247.250 1.958 0 40 BDAB C1COC[C@@H](CNC[C@H]2CCCOC2)C1 82581111 JPJAMCKGFKLNLO-VXGBXAGGSA-N 213.321 1.429 0 40 BDAB Sc1ccccc1CN1CCOCC1 45206634 MGQVKAJHYJPOQE-UHFFFAOYSA-N 209.314 1.808 0 40 BDAB C[C@@H](CC(C)(C)O)Nc1cccc(C(=O)O)n1 263317997 IBMYMAWIYCGNBS-QMMMGPOBSA-N 238.287 1.741 0 40 BDAB O=C(O)c1cccn(-c2cccc(F)c2)c1=O 49822670 PHEVOYSJNUHRBJ-UHFFFAOYSA-N 233.198 1.675 0 40 BDAB CCc1ccc(O)c(N2C[C@H](C(=O)O)CC2=O)c1 45953715 OJBGERKIUZLGLS-SECBINFHSA-N 249.266 1.392 0 40 BDAB O=C(O)[C@@H]1CCNC[C@H]1C1CCCCC1 82953701 RMYNXWGIAILSQP-MNOVXSKESA-N 211.305 1.877 0 40 BDAB c1cncc(CO[C@H]2CCC[C@@H]3CNC[C@@H]32)c1 96248999 PSVLQGSETNVMBZ-RDBSUJKOSA-N 232.327 1.986 0 40 BDAB Cn1cnc([C@@H](N)Cc2ccccc2)n1 95534941 YZJXSOVAWZSKDY-JTQLQIEISA-N 202.261 1.058 0 40 BDAB CCN1CCC(NC[C@H](C)OC)CC1 96528804 OKUUTSABESCQFY-JTQLQIEISA-N 200.326 1.095 0 40 BDAB Cc1ccccc1-c1n[nH]cc1S(C)(=O)=O 95097885 TZGWPWHHKAWXSB-UHFFFAOYSA-N 236.296 1.789 0 40 BDAB CN1COc2c(ccc3c2CN(C)CO3)C1 90505163 HQCCEMOBVDXHCI-UHFFFAOYSA-N 220.272 1.250 0 40 BDAB COCCC(=O)NC[C@]1(C)CCCC[C@@H]1O 96450829 OUSKBEOAWWZVKN-JQWIXIFHSA-N 229.320 1.080 0 40 BDAB O=C(Nc1cnc(C2CC2)nc1)N1CCCC1 95349690 VRCULDJSEVRLDL-UHFFFAOYSA-N 232.287 1.982 0 40 BDAB COCc1cnc2n1CCN(C1CCC1)[C@H]2C 96109595 KNYQGZYMUDPVQT-JTQLQIEISA-N 235.331 1.959 0 40 BDAB CNCc1nc([C@@H]2CCCSCC2)no1 575415089 PXRROLBUFLPUHR-MRVPVSSYSA-N 227.333 1.790 0 40 BDAB CN(C)c1cc(C(=O)O)cc(Cl)n1 36960248 FZGKYBLWJTYHTF-UHFFFAOYSA-N 200.625 1.499 0 40 BDAB in-vitro O=c1c2cscc2cnn1CC(F)F 899355558 RKTMRUXBWFUHFK-UHFFFAOYSA-N 216.212 1.723 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@@H](CO)CC1 409430904 IEPDDTPBWCDNRL-SECBINFHSA-N 231.292 1.005 0 40 BDAB CCCc1nnc(SCCCC(=O)O)[nH]1 224978033 GBCMYASDPDVCNI-UHFFFAOYSA-N 229.305 1.714 0 40 BDAB O=C1CCN(C(=O)c2c(F)cccc2F)CC1 19488437 YWSDKASTJVEUHW-UHFFFAOYSA-N 239.221 1.770 0 40 BDAB C[C@@H](SCS[C@H](C)C(=O)O)C(=O)O 3132550 MWRZTYMWLMGRRT-RFZPGFLSSA-N 224.303 1.357 0 40 BDAB CC(C)(C)OC(=O)NC[C@H](N)C1CCOCC1 259427978 UJGMNFQKQJZPFU-JTQLQIEISA-N 244.335 1.265 0 40 BDAB CC(=O)[C@H]1CCN(Cc2cccnc2)C1 585148628 VMPBBBHVVRXHOV-LBPRGKRZSA-N 204.273 1.493 0 40 BDAB Cc1ccnc(OC2C[C@@H]3CC[C@H](C2)N3C)n1 585651443 MYUKKKSSKUJPPK-FOSCPWQOSA-N 233.315 1.789 0 40 BDAB C[C@@H]1CN(Cc2nc(C(C)(C)C)no2)CCO1 40496246 MOZOJRIZZBOCOR-SECBINFHSA-N 239.319 1.588 0 40 BDAB Cc1ccc(C)c(NC(=O)CN2CCCC2=O)c1 7910463 IJRRWXRFNKOLPQ-UHFFFAOYSA-N 246.310 1.864 0 40 BDAB CNc1ccc(C(=O)Nc2ccccc2)nn1 50724250 GQYPJUALNWRBFQ-UHFFFAOYSA-N 228.255 1.771 0 40 BDAB Nc1ncnc2c1ncn2-c1ccccc1 1604448 QOZYZBRNUYGQNF-UHFFFAOYSA-N 211.228 1.398 0 40 BDAB in-vivo C[C@H](NC(=O)Nc1nccs1)[C@H]1CCCO1 40525552 VIRJZWWCZGFJIC-JGVFFNPUSA-N 241.316 1.832 0 40 BDAB Fc1ccc(CC2OCCO2)c(F)c1 2529059 BJEXEGDIBSJOBJ-UHFFFAOYSA-N 200.184 1.880 0 40 BDAB CC(C)=CC(=O)Nc1ccc(F)c(C(N)=O)c1 31986291 RZCLDQZBABNALS-UHFFFAOYSA-N 236.246 1.829 0 40 BDAB COC(=O)c1ccc(OCC2CC2)c(N)c1 36765594 NSJBZYWLAYCFRF-UHFFFAOYSA-N 221.256 1.844 0 40 BDAB CC(=O)CC(=O)NCCC1=CCCCC1 6022397 GDRPKGCANOHJKX-UHFFFAOYSA-N 209.289 1.972 0 40 BDAB CC1=NN(C)C(=O)[C@H]1C(=O)Nc1ccccc1F 101825842 PNCRXBBCTGLEII-SNVBAGLBSA-N 249.245 1.228 0 40 BDAB COc1cc([C@@H](C)N)ccc1OCC(=O)O 32627486 JRXRMZMQYPBWRN-SSDOTTSWSA-N 225.244 1.178 0 40 BDAB in-vitro CC(C)Sc1nc(N)nc2[nH]cnc12 8615379 WDRFPZTXFRKFNW-UHFFFAOYSA-N 209.278 1.436 0 40 BDAB CCOc1ccc(N[C@H](C)C(=O)O)cc1 8702701 LDYKQAMDUAMLRP-MRVPVSSYSA-N 209.245 1.970 0 40 BDAB CN1CCCN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)CC1 102250654 BCZMYHOJKISCJX-AVGNSLFASA-N 234.343 1.363 0 40 BDAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CC1 32819623 GLKDAWQTEFAUTM-AWEZNQCLSA-N 244.338 1.787 0 40 BDAB C[C@H]1CNCCN1C(=O)/C=C/c1ccccc1 54370067 KYHWGZIOFZRZHA-GUOLPTJISA-N 230.311 1.520 0 40 BDAB O[C@H](CC(F)(F)F)O[C@H](O)CC(F)(F)F 60325177 MBQFJCIIFZJMTG-IMJSIDKUSA-N 242.115 1.545 0 40 BDAB COC(=O)C1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 33028987 PSAHRHQMVCNENS-WPRPVWTQSA-N 225.288 1.054 0 40 BDAB O=c1c(Br)c(O)[nH]c2ccccc12 16525276 JJVRAMNFIQYYMP-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB Cc1c(C(N)=S)nnn1-c1ccc(F)cc1 57509523 PHWUTJHKRGMEDY-UHFFFAOYSA-N 236.275 1.349 0 40 BDAB Cc1cc(NC(=O)c2ccc(=O)oc2)no1 536240 OTINXQAKRKEBPI-UHFFFAOYSA-N 220.184 1.189 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@@H](N)CO 26896483 KYFURKFJGCSLKC-NXEZZACHSA-N 244.335 1.096 0 40 BDAB Cc1n[nH]c(C)c1[C@@H](NC(N)=O)c1ccccc1 22688821 MHGZYJCSJAGEDM-LBPRGKRZSA-N 244.298 1.784 0 40 BDAB COCCC(=O)N1CCCC[C@@H]1CCC(=O)O 53731018 WVIKIEMAWQGBKM-SNVBAGLBSA-N 243.303 1.269 0 40 BDAB COCCN(Cc1nnsc1Cl)C1CC1 42296101 AQOJPHFHKPBSKT-UHFFFAOYSA-N 247.751 1.802 0 40 BDAB Clc1cc(NCC2CCOCC2)ncn1 42784060 BXXXJQIFQFBORH-UHFFFAOYSA-N 227.695 1.969 0 40 BDAB Cc1nnc(NC(=O)NC[C@H]2CCOC2)s1 43407110 XUOJHZVCIHEUMU-SSDOTTSWSA-N 242.304 1.005 0 40 BDAB C[C@H]1COCCN1C(=O)c1cccc(N)c1 35773370 QAYQGEDINLTKSC-VIFPVBQESA-N 220.272 1.130 0 40 BDAB C[C@H](CCc1ccco1)NC(=O)[C@H]1CCCO1 47741554 XCKKPLXKETUQQH-ZYHUDNBSSA-N 237.299 1.896 0 40 BDAB CC(=O)c1cccc(NC(=O)NC[C@H](C)O)c1 47937781 XTNGEMVBSXMGOE-QMMMGPOBSA-N 236.271 1.392 0 40 BDAB Cc1ccc(C(=O)N(C)C2CCNCC2)n1C 36282943 OAGCXGMFFIGPFT-UHFFFAOYSA-N 235.331 1.158 0 40 BDAB Cc1ccc(CNC(=O)c2cnccn2)cc1F 48344292 LBAKSHXCGXWMHO-UHFFFAOYSA-N 245.257 1.854 0 40 BDAB CCOC(=O)c1sc(=S)n(C)c1N 3636050 ZEAFXGPUYCXZCM-UHFFFAOYSA-N 218.303 1.575 0 40 BDAB CCOC(CCN1CCCC1)OCC 5334158 AUAATUPVYCPDKE-UHFFFAOYSA-N 201.310 1.871 0 40 BDAB in-vitro COc1ccc(Nc2nc(=O)c(C)n[nH]2)cc1 8581315 QVTNVJXBGOFVPE-UHFFFAOYSA-N 232.243 1.226 0 40 BDAB CC[C@H](C)[C@@H](O)CNC(=O)Nc1cccnc1 69777155 QFUVYGYJVXOEAO-ONGXEEELSA-N 237.303 1.610 0 40 BDAB Nc1ccccc1NC(=O)Cn1cccn1 22215139 DMGVEGHRUHSGKD-UHFFFAOYSA-N 216.244 1.104 0 40 BDAB COCc1cc(=O)[nH]c(C2(N)CCCCC2)n1 68577010 AHZUKCJFJZSZIV-UHFFFAOYSA-N 237.303 1.034 0 40 BDAB CC(C)NC(=O)CCNC(=O)OC(C)(C)C 19420727 LBYKCAMHOPDBSB-UHFFFAOYSA-N 230.308 1.426 0 40 BDAB CCNC(=O)CCN[C@H](C)c1ccccc1 19736955 GYEOLMNODGTXRH-LLVKDONJSA-N 220.316 1.863 0 40 BDAB CCCC(=O)NCC1(O)CCSCC1 96441011 OHTALTYQSFIUNI-UHFFFAOYSA-N 217.334 1.161 0 40 BDAB C[C@H](O)c1ccc(Br)nc1 72225030 QDOJZKXYIAXLDB-YFKPBYRVSA-N 202.051 1.897 0 40 BDAB in-vitro CCCc1noc(CN[C@@H](C)[C@@H]2CCCO2)n1 97111652 FEQWWZNJTGCPAW-UWVGGRQHSA-N 239.319 1.679 0 40 BDAB CCO[C@@H](C)C(=O)N[C@@H](CC)c1ncc[nH]1 95945623 KARUGCHZUKHTRZ-IUCAKERBSA-N 225.292 1.402 0 40 BDAB OC1(Cc2ccc(F)c(F)c2)CCNCC1 127827119 FPSJJEXZJYXRCL-UHFFFAOYSA-N 227.254 1.622 0 40 BDAB CNc1cccc([C@@H]2CCCN(C(C)=O)C2)n1 72381442 UKOKTFNQCOEQDO-LLVKDONJSA-N 233.315 1.849 0 40 BDAB C[C@@H](N(C)C(=O)c1cnn(C)c1)C(C)(C)C 32788200 KCTHMXMIBCLLND-SECBINFHSA-N 223.320 1.927 0 40 BDAB CN(C)c1ccc([C@H]2CCCCN2C=O)cn1 72212629 LODPICLHMTWZRG-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB COCCNC(=O)N1C[C@@H](C)CCC[C@@H]1C 78932919 VGZUWSQYCGPMNI-QWRGUYRKSA-N 228.336 1.853 0 40 BDAB C1=CN2CCN3C=CC=C4C=CC(=C1)[C@H]2[C@@H]43 35074913 ORDFWGAFOGXGRA-OKILXGFUSA-N 210.280 1.818 0 40 BDAB COCCNC(=O)N(C)[C@H](C)CSC 77537075 YBXPPFZILUYCKQ-MRVPVSSYSA-N 220.338 1.026 0 40 BDAB C[C@H](O)[C@@H](O)C[C@@H]1OCc2c(O)cccc21 58528238 VWNBIHJYLBWFKS-QILRFPOHSA-N 224.256 1.095 0 40 BDAB biogenic,in-vitro NC(=O)c1cccc2c1C(=O)c1ccccc1-2 39343429 SMDKURVJWYOXSR-UHFFFAOYSA-N 223.231 1.997 0 40 BDAB CN1CCC(c2cnc(CCC(=O)O)cn2)CC1 72344322 GADJKLZOOUWANR-UHFFFAOYSA-N 249.314 1.303 0 40 BDAB CCCOc1nn(CCO)c2ccc(N)cc12 225775050 AQIXPBIDMZGFFC-UHFFFAOYSA-N 235.287 1.400 0 40 BDAB Cn1ccc2ccc(NCC(=O)NC3CC3)cc21 190608523 NEFLYGZAVUUWPY-UHFFFAOYSA-N 243.310 1.869 0 40 BDAB Cc1ccc([C@H](C(=O)O)N2CCOCC2)s1 41677051 IQBYDNNONAMYNQ-SNVBAGLBSA-N 241.312 1.514 0 40 BDAB COc1ccccc1CN(CCO)C(C)C 49826159 HHBWBWVZOZTOOR-UHFFFAOYSA-N 223.316 1.898 0 40 BDAB Nc1cc(Br)c(CC(=O)O)cc1F 228906624 PSDBGKLKUHSFQY-UHFFFAOYSA-N 248.051 1.798 0 40 BDAB CNC(=O)[C@@H](C)N[C@H]1CC[C@H](C)[C@@H](C)C1 134810478 GNWSGTHKHNIYGI-MMWGEVLESA-N 212.337 1.535 0 40 BDAB C[C@H]1CN(C(=O)c2cccs2)[C@@H](C)CO1 45446172 RPDRWXAKQVOIJE-IUCAKERBSA-N 225.313 1.998 0 40 BDAB O=C(O)[C@@H]1CCN(c2nc3cccnc3s2)C1 96515985 KKMNCFLHUMUUGK-SSDOTTSWSA-N 249.295 1.602 0 40 BDAB CC(=O)N1CCC(Oc2cccnc2)CC1 90608657 AOUHRWCVZOUPMH-UHFFFAOYSA-N 220.272 1.471 0 40 BDAB O=C(C[C@@H]1CCCNC1)OCC(F)(F)F 96510327 UGBHFOWBTIOKRK-ZETCQYMHSA-N 225.210 1.482 0 40 BDAB CCCCNC(=O)Nc1cccn(C)c1=O 96435152 OTJLOBLUKOUDNE-UHFFFAOYSA-N 223.276 1.307 0 40 BDAB Cc1c[nH]c([C@H]2CCCN(c3ncccn3)C2)n1 257319348 VRZUIPJTCORZDX-NSHDSACASA-N 243.314 1.892 0 40 BDAB Nc1cc(N)cc(C(=O)Nc2ccccc2O)c1 606241501 RIDFXCJZVPLORI-UHFFFAOYSA-N 243.266 1.809 0 40 BDAB CCCn1cc(CNCc2cccn2C)cn1 256052983 PNNIURFILGDTSS-UHFFFAOYSA-N 232.331 1.921 0 40 BDAB O[C@@H]1C[C@H](C(F)(F)F)CC2(C1)OCCO2 575421756 BAVLZQAMORLKIE-NKWVEPMBSA-N 226.194 1.453 0 40 BDAB CC(C)CNC(=O)[C@H](C)N1CCC[C@H](C)C1 52635161 VNWBMBRMGGSPLD-RYUDHWBXSA-N 226.364 1.879 0 40 BDAB COC[C@@H](O)CN1CCC[C@H](C(C)C)CC1 70559859 PCGANPZUXZHYLQ-STQMWFEESA-N 229.364 1.752 0 40 BDAB Cc1nc(C(=O)O)c(C)n1C1CCN(C)CC1 85347914 CJSQCVRSNMPJIV-UHFFFAOYSA-N 237.303 1.465 0 40 BDAB CCc1noc(CNC2(CO)CCCC2)n1 79068469 NAEHYKQCCGXNAW-UHFFFAOYSA-N 225.292 1.027 0 40 BDAB COCC(=O)N1CCC[C@@H](c2nccs2)C1 72381762 OJSLEYLOCIXXTL-SECBINFHSA-N 240.328 1.496 0 40 BDAB CC(C)n1nccc1NC(=O)c1cnn(C)c1N 95455145 DEEOBSLMXQQKDK-UHFFFAOYSA-N 248.290 1.032 0 40 BDAB CCOC(=O)[C@H](CC)Sc1ncc[nH]1 96551080 OBOMJNZPBCKIBN-ZETCQYMHSA-N 214.290 1.844 0 40 BDAB CCOC(=O)C1(C(=O)OCC)[C@H]2CCCC[C@@H]21 100350195 KHZYVDMXHPCLDU-UWVGGRQHSA-N 240.299 1.919 0 40 BDAB COCCn1c(C)nc2cc(N)ccc21 9238242 SQKNULLMDLMYFS-UHFFFAOYSA-N 205.261 1.573 0 40 BDAB OC1(Cc2ccccc2F)CCNCC1 20439031 VWPZTFXENCTZMR-UHFFFAOYSA-N 209.264 1.483 0 40 BDAB in-vitro c1cn2nc(OCC3CCC3)ccc2n1 585651010 IINXJDMZBPOJKY-UHFFFAOYSA-N 203.245 1.908 0 40 BDAB C[C@@]12CCc3ccccc3C1=NNC(=O)C2 5809297 XXPJSJVCOUWWCD-ZDUSSCGKSA-N 214.268 1.863 0 40 BDAB Nc1nc(=O)cc(CCCCc2ccccc2)[nH]1 17040219 RIEAOXFLIIGPFI-UHFFFAOYSA-N 243.310 1.918 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1cc(F)ccc1F 169180748 ZDSXJNYMKFEOBB-RNCFNFMXSA-N 241.281 1.868 0 40 BDAB Oc1cccc(-c2nn3cnnc3s2)c1 163904952 XVNLFRYFGSGNJN-UHFFFAOYSA-N 218.241 1.558 0 40 BDAB CN1CCC(c2ccc(F)cc2)=C(CO)C1 168424556 GWVKQVLAXCECDY-UHFFFAOYSA-N 221.275 1.907 0 40 BDAB COc1cc(OC)c2[nH]c(=O)cc(OC)c2c1 14684899 TWZNHNBGZBKUJJ-UHFFFAOYSA-N 235.239 1.554 0 40 BDAB biogenic,in-vitro O=C(NCC1CC1)c1ccc(Cl)nc1 19393568 NMLPKVQVDDARTN-UHFFFAOYSA-N 210.664 1.875 0 40 BDAB O=C(NCCCn1cccn1)c1ccccn1 27928611 MXJVEHIWTOZYGQ-UHFFFAOYSA-N 230.271 1.098 0 40 BDAB CCC(=O)N1CCN(C(=O)C2CCCC2)CC1 41396249 CAISNRUHXMDGRQ-UHFFFAOYSA-N 238.331 1.257 0 40 BDAB O=C(c1ccccn1)N1CC[C@H](c2ncon2)C1 244998728 KRAAANDJCOGATM-VIFPVBQESA-N 244.254 1.094 0 40 BDAB C[C@H]1CC[C@@H](c2ccccc2)NS1(=O)=O 1565504609 ZZBFFTJFTAHJLW-ONGXEEELSA-N 225.313 1.829 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)c1ccc2ccccc2n1 585298105 PSNQFRQYPBSQIB-AAEUAGOBSA-N 242.278 1.488 0 40 BDAB CN1C(=O)[C@H](CC(=O)O)c2ccc(F)cc21 100272371 IRHQMKCLFAKTJU-MRVPVSSYSA-N 223.203 1.360 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccccc1OC 100314423 JCPJQSOTWWRUKR-UHFFFAOYSA-N 236.223 1.010 0 40 BDAB O=C(O)C1[C@H]2C[C@H]1CN(Cc1ccccc1)C2 100388946 APXGFMMJKBKCDE-RYUDHWBXSA-N 231.295 1.839 0 40 BDAB in-vitro Fc1ccc(Oc2ccc3nnnn3n2)c(F)c1 40480450 GXOYULILQLSCIY-UHFFFAOYSA-N 249.180 1.590 0 40 BDAB C[C@H]1CC(=O)Nc2nc3ccccc3c(=O)n21 100740740 ZWZDNQAULRINEI-ZETCQYMHSA-N 229.239 1.300 0 40 BDAB biogenic COc1cc([C@H](N)CC(=O)O)cc(Cl)c1O 2586220 BEJDJLKSTXKRQJ-SSDOTTSWSA-N 245.662 1.529 0 40 BDAB C[C@H](N)c1nnc(-c2cccc(F)c2)o1 11586101 BZHZJLJFGVGERU-LURJTMIESA-N 207.208 1.895 0 40 BDAB COC(=O)c1ccc([C@H]2NC(=O)CS2)cc1 203016 XASHAHUJNYMFSW-JTQLQIEISA-N 237.280 1.335 0 40 BDAB CCNC(=O)Cn1cc(C=O)c2ccccc21 8702180 WQIWZPKGCTYJMO-UHFFFAOYSA-N 230.267 1.590 0 40 BDAB N[C@H]1CCCN(Cc2ccccc2)CC1 2525360 AWOBBFYDHSJOIL-ZDUSSCGKSA-N 204.317 2.000 0 40 BDAB COC[C@H](C)NC(=S)Nc1cc(C)ccn1 22270317 VXKYZZJSUKFBFE-VIFPVBQESA-N 239.344 1.711 0 40 BDAB COc1ccccc1NC(=O)[C@@H]1CCCO1 804568 RZNIZJKCVBMCNQ-NSHDSACASA-N 221.256 1.813 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc(Cl)cc1F 23141063 BDHZENQKNAJRJP-UHFFFAOYSA-N 240.625 1.850 0 40 BDAB O=C(OCC[C@@H]1CCCNC1)c1ccco1 42768448 XBGQTUUOQGLPMC-JTQLQIEISA-N 223.272 1.826 0 40 BDAB COC(=O)/C=C1/CCCC[C@]1(C)C(=O)OC 104339688 OTDLYYXSXCTALE-LAUAKBEESA-N 226.272 1.839 0 40 BDAB OC1[C@@H]2C[C@@H]1CN(Cc1ccccc1)C2 100414253 NERPUNDHAOPKPP-VXGBXAGGSA-N 203.285 1.499 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1ccccc1OC 1702951 BRZNUGSVQMGEQG-NXEZZACHSA-N 208.213 1.308 0 40 BDAB CCOc1cc2c(cc1CN)O[C@@H](C)C2 4207020 GFCXVYPLOCEWFJ-QMMMGPOBSA-N 207.273 1.867 0 40 BDAB in-vitro CCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]2[C@@H](C)C(=O)N21 4649452 WSQCMRWWLZMZSJ-IMSYWVGJSA-N 236.271 1.165 0 40 BDAB aggregator C[C@H]1CSCCN1C[C@H](O)C(F)(F)F 69761339 GXDZTNORPWJCKB-BQBZGAKWSA-N 229.267 1.347 0 40 BDAB COc1ccc(-c2noc([C@@H](C)O)n2)cc1 82430420 QAXCUKSQVXLJFS-SSDOTTSWSA-N 220.228 1.799 0 40 BDAB Cc1cc(C)c2[nH]c3nc(NN)nnc3c2c1 6825639 HSDMBJODORFRNX-UHFFFAOYSA-N 228.259 1.409 0 40 BDAB C[C@@H](NC(=O)N[C@H](C)c1ccccc1)C(=O)O 6932266 WPDVZLRFHGYRGS-RKDXNWHRSA-N 236.271 1.520 0 40 BDAB CC(=O)C[C@@]1(O)C(=O)Nc2cc(Cl)ccc21 26464690 KSOSJSGEPGVZFD-NSHDSACASA-N 239.658 1.459 0 40 BDAB Cc1c(C(=O)O)cnn1CC1CCOCC1 70706896 JWRRBCDGUBJUFY-UHFFFAOYSA-N 224.260 1.316 0 40 BDAB in-vitro Cn1ccnc1CNC(=O)N[C@@H]1C=CCCC1 89761448 JFBVUMJCXWCILA-SNVBAGLBSA-N 234.303 1.328 0 40 BDAB CON(C)C(=O)CCCC[C@@H](C)C(C)=O 89895361 NBEKXUKQYOZCNO-SECBINFHSA-N 215.293 1.792 0 40 BDAB c1cncc(CO[C@H]2CC[C@@H]3NCCO[C@H]32)c1 306143174 XVASXYMEOKXDKT-RWMBFGLXSA-N 234.299 1.118 0 40 BDAB CN(C)c1ccc([C@H]2CCCNC2)nc1 19686624 XIVYSBDUWQQLAL-JTQLQIEISA-N 205.305 1.615 0 40 BDAB Cn1ncc2c(NC3CCCC3)ncnc21 9531994 IKZKBWHYHUUMDH-UHFFFAOYSA-N 217.276 1.718 0 40 BDAB C[C@@H](c1ccc(F)c(F)c1)[S@@](=O)CCO 97046671 NOHUOIMEPOHISK-NZFNHWASSA-N 234.267 1.767 0 40 BDAB NC(=O)c1ccc(N2C[C@H]3CCCC[C@@H]3C2)nn1 95408712 HIWOJLMNJLJVPY-NXEZZACHSA-N 246.314 1.202 0 40 BDAB O=C(CCc1cccs1)NC1(C(=O)O)CC1 95961385 OLAFBQATKOCSNI-UHFFFAOYSA-N 239.296 1.414 0 40 BDAB CCC(=O)N1CCCN(C(=O)C2CCC2)CC1 75016569 ZQBQNTQGERRNGY-UHFFFAOYSA-N 238.331 1.257 0 40 BDAB COc1ccccc1/C=C/C(=O)N[C@H](C)C(=O)O 33435155 ZQRWTSWKHFZFQL-FCZSHJHJSA-N 249.266 1.298 0 40 BDAB O=C(O)c1cc(Oc2cccnc2)ccn1 36904246 JWCRNQQMRVBLNT-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C[C@H](O)CNC2CC2)C1 36950435 SRGZXIQVTVCGOL-NQBHXWOUSA-N 226.364 1.077 0 40 BDAB CC(C)(C)OC(=O)NC12CNCC(C1)C2 39093682 DDCLWQQNPIZBNG-UHFFFAOYSA-N 212.293 1.263 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H](CO)C2)c(C)o1 32720122 PDDQNDICPSQRQJ-LLVKDONJSA-N 237.299 1.741 0 40 BDAB O=S(=O)(O)c1cnccc1N1CCCCC1 72210683 UPMGKEOZTAAPCJ-UHFFFAOYSA-N 242.300 1.319 0 40 BDAB Cc1nccc([C@@]2(C)CCCN(C)C2)n1 72381264 CDKGVDYQBFPASO-LBPRGKRZSA-N 205.305 1.768 0 40 BDAB NC[C@H](N)c1ccc(OC(F)(F)F)cc1 35677030 HSMPCGOCWQZZEB-QMMMGPOBSA-N 220.194 1.544 0 40 BDAB OCC[C@@H](CCN1CCOCC1)c1ccccc1 217799698 LFIRDFCCLFIAAB-OAHLLOKOSA-N 249.354 1.875 0 40 BDAB C[C@H](NC1CCNCC1)c1nccs1 70633999 CZUWLKVCZMANGS-QMMMGPOBSA-N 211.334 1.546 0 40 BDAB Cc1cccc(-n2nnnc2Cl)c1C 72220707 DDGJNGWLHLBIGM-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB CN(C)c1ccc([Si](C)(C)C)c(F)n1 219795927 TYCJZWZDBRPZLV-UHFFFAOYSA-N 212.344 1.832 0 40 BDAB CCCCn1ccnc1C(=O)C(=O)OCC 72194358 AJDXFSYWTLRZQP-UHFFFAOYSA-N 224.260 1.429 0 40 BDAB CNc1cccc(C2CCN(C(C)=O)CC2)n1 72357009 VCRPOQSXUMPUSR-UHFFFAOYSA-N 233.315 1.849 0 40 BDAB C[C@H](N)c1ccnc(Br)c1 44138898 PTAVZIWHCHMOFY-YFKPBYRVSA-N 201.067 1.864 0 40 BDAB Nc1nnc2ccc(Br)cn12 84199299 DWJVWLDIPJSPKM-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB in-vitro Fc1ccc(-c2cc3n(n2)CCNC3)cc1 84483865 NMOIOASRYKZXLK-UHFFFAOYSA-N 217.247 1.792 0 40 BDAB O=C(NCc1ccco1)c1cscn1 41499231 DKYVKPGZOBVLTJ-UHFFFAOYSA-N 208.242 1.666 0 40 BDAB NC(=O)C[C@@H]1CCCCN1CCCCCF 225466174 KMCRWKWWHNPMGT-NSHDSACASA-N 230.327 1.856 0 40 BDAB C[C@@]1(CNC(=O)[C@@]2(C)CCNC2)CCCS1 87796588 RLPSCSJJMHGOPP-RYUDHWBXSA-N 242.388 1.388 0 40 BDAB CC1(C)CCN1C(=O)c1cc(C2CC2)[nH]n1 89919478 BJHFFSLYYNYWTH-UHFFFAOYSA-N 219.288 1.912 0 40 BDAB Cc1cc2c(cc1F)CC[C@H](C(=O)O)O2 85399689 HASHYRYSVKMTMD-SECBINFHSA-N 210.204 1.912 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccccc1F 97376735 OPXPRLZMTBNZJZ-MRVPVSSYSA-N 240.230 1.934 0 40 BDAB COc1ncc(C(F)(F)F)cc1C(=O)O 95756619 UGYFZOIDWRFBJK-UHFFFAOYSA-N 221.134 1.807 0 40 BDAB Cn1nc(CNC(=O)C2CCC2)c2c1CCCC2 96099088 NMSQMEHSBUMYQS-UHFFFAOYSA-N 247.342 1.715 0 40 BDAB CO[C@H]1CN(Cc2ccco2)[C@@H]2CCCO[C@H]12 96057402 ZNTYAQLJCPEICO-AGIUHOORSA-N 237.299 1.658 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@H]1COCCC1=O 95829671 IVXFXTPGIXURKS-RKDXNWHRSA-N 243.303 1.505 0 40 BDAB CCCCN1CCN(C[C@H](N)[C@H](C)CC)CC1 96523969 PKZJXTQSBPXKCW-KGLIPLIRSA-N 241.423 1.778 0 40 BDAB O=C(N=c1cc[nH]cc1F)N1CCCCO1 336121987 SGNOEVODZBQATI-UHFFFAOYSA-N 225.223 1.202 0 40 BDAB NC[C@H](O)COCc1ccc(Cl)c(F)c1 95096224 BHXMUPHPLANJTB-QMMMGPOBSA-N 233.670 1.315 0 40 BDAB c1coc(-c2cnc([C@H]3CCCNC3)cn2)n1 257266760 MEJUTTVVOHNLCD-VIFPVBQESA-N 230.271 1.599 0 40 BDAB Cn1ncc2c1C[C@H]1CC[C@H]2C12OCCO2 575422896 DFYFLSJTGQQFQP-PSASIEDQSA-N 220.272 1.213 0 40 BDAB C[C@H](C(=O)N1CC[C@@H](C)[C@@H](O)C1)c1cccnc1 89411581 ZGNZOENLZZEAMD-MDZLAQPJSA-N 248.326 1.414 0 40 BDAB COc1ncc([C@@H](O)C(F)(F)F)c(OC)n1 1857793225 QCDSDEHZAKZKIB-RXMQYKEDSA-N 238.165 1.090 0 40 BDAB O=C1C(Cl)=C(Cl)C(=O)N1Cc1ccco1 162602 VJJSRSIJHKSLNB-UHFFFAOYSA-N 246.049 1.838 0 40 BDAB CCN(CC)CCN1CCc2[nH]cc(C)c2C1=O 118796795 VBPJFZPPZYWBKX-UHFFFAOYSA-N 249.358 1.663 0 40 BDAB O=C1OC[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1(Cl)Cl 5119105 HIFHPFQBWRPZAE-MVIOUDGNSA-N 221.083 1.989 0 40 BDAB CCCCNC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351956 WLEGEGSGFTYHMK-QGKZMRNZSA-N 237.299 1.100 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCCCN1 4202878 MUSQIVDXVNJORG-MRVPVSSYSA-N 200.282 1.611 0 40 BDAB Cc1cc(C)nc(-n2cc(C(=O)O)c(C)n2)n1 36894372 ZXVREUYBIVNCCA-UHFFFAOYSA-N 232.243 1.286 0 40 BDAB in-vitro COCc1ncn2c1CN(C(=O)C1CC1)CCC2 2055713412 LSJLRIDNNMUZPC-UHFFFAOYSA-N 249.314 1.172 0 40 BDAB NC[C@](O)(c1ccoc1)c1cccs1 1775974712 MKCZFBBCJQMPNT-JTQLQIEISA-N 209.270 1.536 0 40 BDAB c1cn(CCCNc2ncnc3[nH]ncc23)cn1 11856410 HPFFHTSSDRSFRG-UHFFFAOYSA-N 243.274 1.052 0 40 BDAB CNC(=O)CCCc1nc(C(C)(C)C)no1 40090176 ISDFJEAZNCRXME-UHFFFAOYSA-N 225.292 1.436 0 40 BDAB O=C(CN1CCCCCC1=O)OC/C=C/Cl 58860060 HMTJQDVNIWVMHS-GQCTYLIASA-N 245.706 1.685 0 40 BDAB Cc1ccc(C)c(NCN2C(=O)CCC2=O)c1 126644 MSXRXQVEQNKPDW-UHFFFAOYSA-N 232.283 1.822 0 40 BDAB CC(=O)Oc1ccc(C(=O)N2CCOCC2)cc1 841237 PUOFRCSWOOHEDU-UHFFFAOYSA-N 249.266 1.084 0 40 BDAB COC(=O)CCCC(=O)N(C(C)C)C(C)C 1687929 YXOQFHNLXMUFHZ-UHFFFAOYSA-N 229.320 1.975 0 40 BDAB CC(C)OC(=O)CCCCC(=O)N(C)C 1688038 PMJLCBWTVMCPPB-UHFFFAOYSA-N 215.293 1.587 0 40 BDAB Cc1c(NC(=O)OC(C)C)sn[n+]1[O-] 3066033 HZZULLVKVQJPIH-UHFFFAOYSA-N 217.250 1.042 0 40 BDAB Cc1nn(C(C)(C)C(=O)O)cc1Br 2535186 VGYAOUFBTSUVQK-UHFFFAOYSA-N 247.092 1.774 0 40 BDAB in-vitro c1ccc(-c2nn3cnnc3s2)nc1 4487537 XDXBCCCFSWWJMY-UHFFFAOYSA-N 203.230 1.248 0 40 BDAB CCNCc1cc(OC)c(OC)c(OC)c1 8227196 LZCANVJKORZBBQ-UHFFFAOYSA-N 225.288 1.822 0 40 BDAB O=C(O)[C@@H]1CCN1CCc1ccccc1 8381141 UXXKTOACZVPMFC-NSHDSACASA-N 205.257 1.388 0 40 BDAB O=C1CCS(=O)(=O)c2cc(F)c(F)cc21 36962168 ZVYNFAGJGYRWSW-UHFFFAOYSA-N 232.207 1.325 0 40 BDAB in-vitro CC(C)NC(=O)c1ccccc1S(C)(=O)=O 32667802 RFQCPAYIHZCZCA-UHFFFAOYSA-N 241.312 1.228 0 40 BDAB COc1ccc(CN)cc1OCCCN(C)C 11801584 BFITZJBDRCPQAY-UHFFFAOYSA-N 238.331 1.484 0 40 BDAB NCCCN1CCN(c2ccccc2F)CC1 11805321 AYBUIEUDODPVQZ-UHFFFAOYSA-N 237.322 1.297 0 40 BDAB CN(C)/C=C(\[C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 29763684 PTWVMEXWFIHWRA-PFEDMVJOSA-N 248.238 1.578 0 40 BDAB CC(C)N(CCO)CC(=O)c1cccs1 50158095 AIADVJUADLCYMM-UHFFFAOYSA-N 227.329 1.634 0 40 BDAB CN(C)C(=O)CC[C@H]1Cc2ccccc2NC1=O 32904167 RARSQTSOWVXMCW-NSHDSACASA-N 246.310 1.666 0 40 BDAB CO[C@H]1CCCN(C(=O)c2ccncc2F)C1 226225395 HWOVXMZKHARBEK-VIFPVBQESA-N 238.262 1.472 0 40 BDAB C[C@@H]1CCCN1CC(=O)Nc1ncccc1O 71916780 UPZOBOGZEGCHSN-SECBINFHSA-N 235.287 1.210 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1O 22143909 RQLIRNHFEYPHIB-VIFPVBQESA-N 235.239 1.081 0 40 BDAB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccccc1 100172000 PUHQMJSQZPUXJP-FIQHERPVSA-N 241.246 1.129 0 40 BDAB CC(C)[C@@H](C)NC(=O)[C@@H]1COc2ccccc2O1 57160098 COZIWVUUCQSSFI-MFKMUULPSA-N 249.310 1.987 0 40 BDAB CCOC(=O)CCn1ccc(C(=O)OCC)n1 12394970 CWNONPHBZNHYPB-UHFFFAOYSA-N 240.259 1.013 0 40 BDAB CCC(CC)C(C(=O)OC)C(=O)OC 12359271 LHJTVXUTWGDTQT-UHFFFAOYSA-N 202.250 1.385 0 40 BDAB CC(C)CNC(=O)c1ccc(C(=O)O)cc1 35347400 QWCOIPDZSMBOKA-UHFFFAOYSA-N 221.256 1.771 0 40 BDAB CCNCc1ccc(C(=O)N(C)C)cc1 57218599 GFVWUJZYQBKPTJ-UHFFFAOYSA-N 206.289 1.498 0 40 BDAB in-vitro O=C(Nc1ccc2[nH]ncc2c1)[C@@H]1CCNC1 62113569 HBYYBPDKHKVCLQ-MRVPVSSYSA-N 230.271 1.111 0 40 BDAB C/C=C/C=C/C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12772277 VGKRWGUCSLHQEE-MQQKCMAXSA-N 243.266 1.927 0 40 BDAB Cc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)o1 62913020 FCWAVDTVTAWOLS-LBPRGKRZSA-N 237.255 1.525 0 40 BDAB N[C@H](Cc1cc(F)c(F)cc1Cl)C(=O)O 39712974 HLAGYGDCXGZDRB-MRVPVSSYSA-N 235.617 1.573 0 40 BDAB Cc1cccc(C)c1NC(=O)CNC(=O)C1CC1 17855658 CNHRHCQRNQMTNC-UHFFFAOYSA-N 246.310 1.768 0 40 BDAB Cc1cc(C)n(CCC(=O)NCC2CC2)n1 65625696 PRWITRXBOITNJW-UHFFFAOYSA-N 221.304 1.416 0 40 BDAB Cc1ccc2[nH]c(C(=O)N3CCOCC3)cc2c1 4702592 KNXCLNKNFBBTHH-UHFFFAOYSA-N 244.294 1.949 0 40 BDAB O=[S@]1CNc2ccc(Br)cc21 113987731 AREIANBIFRZCJC-LLVKDONJSA-N 232.102 1.940 0 40 BDAB CC(C)N1CC[C@@H](Nc2ncnc3[nH]ncc23)C1 69000627 SETOUXPKBBBRLD-SECBINFHSA-N 246.318 1.248 0 40 BDAB CC(C)OCCC(=O)N[C@]1(C)CCOC1 89887814 BIOLEMIYYZWCAT-LLVKDONJSA-N 215.293 1.097 0 40 BDAB COC(=O)C(C)(C)CNC(=O)[C@H]1CC=CCC1 96462323 QXAMKFODKFWKOF-JTQLQIEISA-N 239.315 1.658 0 40 BDAB CCCN(CCC)c1ncnc2c1cnn2C 9531846 VVYVZUXBMFJEKI-UHFFFAOYSA-N 233.319 1.990 0 40 BDAB CC[C@@H](OC(=O)C1=CCCC1)C(=O)OC 97022691 KMUZHGLTPLFLOL-SECBINFHSA-N 212.245 1.592 0 40 BDAB c1ccc2c(c1)NC[C@@H]2CN1CCOCC1 22688075 RGEGQAFOGMYROT-LLVKDONJSA-N 218.300 1.528 0 40 BDAB C[C@H](N(C)C(=O)c1cnccn1)C(C)(C)C 32788141 LRCPXIDQUSBSKZ-VIFPVBQESA-N 221.304 1.983 0 40 BDAB Nc1nncc(-c2ccc(F)c(F)c2)n1 36722179 WKBBLBRBXBJLDY-UHFFFAOYSA-N 208.171 1.399 0 40 BDAB in-vitro CC1CCN(C(=O)n2cc[n+](C)c2)CC1 32628715 RZMCPKULXSAASP-UHFFFAOYSA-N 208.285 1.013 0 40 BDAB COc1ccc(F)c(C[C@H](N)C(=O)O)c1Cl 38530064 JJCVZWPZVUFAPY-ZETCQYMHSA-N 247.653 1.442 0 40 BDAB CC(C)CO[C@@H]1CN=NN1/C=C1/CCOC1=O 31794133 ASUZDFNDGQIJPG-ABRRARGCSA-N 239.275 1.499 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1nnc2n1CCCCC2 32902600 GWSQBGUQLPJMRK-UWVGGRQHSA-N 248.330 1.277 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCCC1=O 32727156 SKPSYCXTKZKUGY-QWRGUYRKSA-N 238.331 1.304 0 40 BDAB C[C@H](SCC(=O)NCC1CCC1)[C@@H](C)O 79062326 CYAKJBFDMZNGRA-BDAKNGLRSA-N 231.361 1.405 0 40 BDAB Nc1nc(=O)n(CCc2ccccc2)s1 72226367 JYDPNHVMAXMMQD-UHFFFAOYSA-N 221.285 1.130 0 40 BDAB CC1CCC(NC(=O)CN2CCCC2=O)CC1 32727247 LTGSEPYUHVPWNA-UHFFFAOYSA-N 238.331 1.304 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2Cc1ccoc1 124040662 FONKVQNOVHBKDI-FOSCPWQOSA-N 207.273 1.767 0 40 BDAB O[C@H](Nc1ccccn1)c1cccnc1 39377216 KRYDIJGWLGVGCQ-NSHDSACASA-N 201.229 1.580 0 40 BDAB C[C@H](c1ccco1)N(C)C(=O)[C@H]1CCCO1 71867089 IEFAMWSSIWSLNO-MWLCHTKSSA-N 223.272 1.978 0 40 BDAB Nc1cc(C(=O)NCC2CCCCC2)[nH]n1 70646904 AESNBZMOPXZJCV-UHFFFAOYSA-N 222.292 1.302 0 40 BDAB CCN(CC)Cc1cccn1CCOC 225308843 DNLYRKXJLRRBOW-UHFFFAOYSA-N 210.321 1.976 0 40 BDAB CO[C@H]1CNCC[C@@H]1Cc1ccccc1 221533126 VWUJSEKMXRFJAM-OLZOCXBDSA-N 205.301 1.854 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@H]2C(=O)O)cc1 82333240 JHYGAISMVHBDBD-VXGBXAGGSA-N 235.283 1.425 0 40 BDAB CCc1ccc(N2C(=O)[C@H](N)[C@H]2C)cc1 225776006 PNWPOVHLVNJJCM-LDYMZIIASA-N 204.273 1.311 0 40 BDAB Cn1cc(N)c(C(=O)NC2CCCCC2)n1 83744699 XFVNBGRIPCAKGE-UHFFFAOYSA-N 222.292 1.065 0 40 BDAB O=c1[nH]cnc2c1[C@H](c1ccc(Cl)cc1)CN2 96517542 RLZWNUJLHKWKCW-VIFPVBQESA-N 247.685 1.981 0 40 BDAB CCS(=O)(=O)CC1(O)CCCCC1 95451118 HYCFDOWFFGWATE-UHFFFAOYSA-N 206.307 1.116 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@@H](N)C(C)C 96523750 NBUURGIDQUBDMN-GFCCVEGCSA-N 224.352 1.144 0 40 BDAB Cc1cc(NC(=O)[C@@H]2[C@H]3CNC[C@H]32)cnc1C 1119318051 REPLCUFIXQEIJL-GDNZZTSVSA-N 231.299 1.102 0 40 BDAB Cc1cc(CNCc2ccn(C(C)C)n2)n(C)n1 256053145 QFGFCZQZGXSRJY-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB C[S@@](=O)Cc1ccc(Cl)c(N)c1 40972084 PAFVCKQHHQUIBA-LBPRGKRZSA-N 203.694 1.801 0 40 BDAB in-vitro COC(=O)[C@@H]1CNC[C@@H]1c1ccc(N(C)C)cc1 259758181 LBLTZAGALIHVHZ-CHWSQXEVSA-N 248.326 1.229 0 40 BDAB COc1cc(OC)cc(C(=O)/C=C\C(=O)O)c1 95727048 XWCHNYDQIYPDEX-ARJAWSKDSA-N 236.223 1.527 0 40 BDAB COC(=O)c1cn(C)c(=O)cc1-c1cccs1 390827828 KVSGVHUEQURZAB-UHFFFAOYSA-N 249.291 1.900 0 40 BDAB CC(=O)[C@@H]1CCN(c2ncccc2C#N)C1 390826605 NVBMBCWPVJJASY-LLVKDONJSA-N 215.256 1.369 0 40 BDAB COC(=O)[C@@H](O)c1ccccc1C(F)(F)F 50974537 COJYNPYCDNKTPW-QMMMGPOBSA-N 234.173 1.912 0 40 BDAB in-vitro CCc1nc(-c2ccc(C)n(C)c2=O)no1 771250416 TYEYRULOVKSDSY-UHFFFAOYSA-N 219.244 1.306 0 40 BDAB CC(C)C[C@@H](CO)N[C@H]1CCCSC1 61589024 AWMFTCXRALPUQR-QWRGUYRKSA-N 217.378 1.879 0 40 BDAB CC(=O)c1csc(C(=O)NCCN(C)C)c1 95433462 XGFYMBRDLUIKOO-UHFFFAOYSA-N 240.328 1.242 0 40 BDAB NC(=O)C1(Cc2ccc(F)cc2)CCNCC1 96028444 CPKMWFWOWKGLEW-UHFFFAOYSA-N 236.290 1.223 0 40 BDAB CC[C@H](C)[C@H](CO)N1C(=O)c2ccccc2C1=O 96308456 JSNQKOOQZZKVLB-CABZTGNLSA-N 247.294 1.690 0 40 BDAB Cc1ccc(CNC(=O)[C@@H]2CCCO2)cc1 5541172 DUCWMWVNXMAJQI-LBPRGKRZSA-N 219.284 1.790 0 40 BDAB C[C@@]1(C(=O)O)CCN(Cc2ccccc2)C1 4203360 MSUXGUJKSWGNTC-CYBMUJFWSA-N 219.284 1.983 0 40 BDAB O=C(O)c1cc(Br)cc(CO)c1 7023257 ICZOAMVBHXZUIN-UHFFFAOYSA-N 231.045 1.640 0 40 BDAB COC(=O)CCCN1C[C@@H](C)O[C@H](C)C1 22538796 XXBDHNWXJOFHPG-NXEZZACHSA-N 215.293 1.049 0 40 BDAB Cc1ccc(C2=NO[C@H]3C=CS(=O)(=O)[C@H]23)cc1 1738810298 BNCMVPPVOXVBTE-JQWIXIFHSA-N 249.291 1.409 0 40 BDAB CN1C(=O)CC[C@]1(O)C1SCCCS1 5460899 AROQMKKZQZEBJK-VIFPVBQESA-N 233.358 1.123 0 40 BDAB O=c1c(=O)n(C2CC2)ccn1CC1CCC1 1776008109 YYAHTJIRUGXEAM-UHFFFAOYSA-N 220.272 1.145 0 40 BDAB CC(C)CCNC(=O)C(=O)NC1CCCCC1 2194062 GCFSNCPUPZBIAQ-UHFFFAOYSA-N 240.347 1.598 0 40 BDAB COc1ccc(-n2c(N)cc(=O)[nH]c2=S)cc1 3881121 VSTCCVWZTADGQN-UHFFFAOYSA-N 249.295 1.486 0 40 BDAB CC(=O)O[C@H]1CC[C@@H]2[C@@H](OC(C)=O)CC[C@H]12 4825871 HYVIARUUVHVLHF-BJDJZHNGSA-N 226.272 1.670 0 40 BDAB Cc1nnc2c(=O)n(-c3ccccc3)ccn12 12415050 QSIZNILZVDTHQB-UHFFFAOYSA-N 226.239 1.189 0 40 BDAB Cc1cc(=O)[nH]c(SCc2ccon2)n1 12446260 AUSMYSUNXCRQSP-UHFFFAOYSA-N 223.257 1.359 0 40 BDAB C[C@@H](NCc1cnn(C)c1)c1cccnc1 20127919 UANWNJQBXQBSMD-SNVBAGLBSA-N 216.288 1.666 0 40 BDAB CCCCSc1n[nH]c(=O)n1CCCOC 40464864 JISYPAKXRWNCEY-UHFFFAOYSA-N 245.348 1.500 0 40 BDAB O=C(Nc1ccc(N2CCOCC2)nc1)C1CC1 20360396 NTMQCYCBKVSZHL-UHFFFAOYSA-N 247.298 1.267 0 40 BDAB CCn1ccc(C(=O)Nc2ccncc2)n1 1002698 VAFNMMQJARDDAR-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB CC(=O)O[C@H]1Cc2ccccc2[C@@H]1OC(C)=O 1691220 ZSAGZMJOVRIXMF-STQMWFEESA-N 234.251 1.779 0 40 BDAB CN[C@@H](C(=O)OCc1ccccc1)C(C)C 1724771 GNXSEJASXOKTCC-GFCCVEGCSA-N 221.300 1.974 0 40 BDAB CC(=O)Nc1ccc2cnn(C(C)=O)c2c1 1743488 XUFUTLBIDZQCRX-UHFFFAOYSA-N 217.228 1.655 0 40 BDAB N[C@H](CC(=O)O)c1ccccc1OC(F)F 3223699 MJAMQUZSDYHIAK-SSDOTTSWSA-N 231.198 1.763 0 40 BDAB Cn1nnnc1NC(=O)c1ccccc1Cl 3667011 BCICIAKVSFEKTI-UHFFFAOYSA-N 237.650 1.116 0 40 BDAB CON(C)C(=O)c1cc2ccccc2c(=O)[nH]1 32315933 OJHAZRMZGZDJJU-UHFFFAOYSA-N 232.239 1.162 0 40 BDAB COc1ccc(C)cc1NS(C)(=O)=O 352615 RPQXKLQQEIMKTQ-UHFFFAOYSA-N 215.274 1.375 0 40 BDAB CCCCCCNC(=O)NCc1ccnn1C 29726351 ZFOUHZCRAJQQLH-UHFFFAOYSA-N 238.335 1.800 0 40 BDAB COC(=O)CNC(=O)c1cc(C)ccc1C 33028548 QVFQIKAUOLTZBA-UHFFFAOYSA-N 221.256 1.206 0 40 BDAB CCn1nnnc1NC(=O)c1ccc(C)c(C)c1 514947 BZCLCOLTUXAHJA-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB O=C1NCC[C@@]12CCCN(Cc1ccco1)CC2 108528477 SURKEQRZEKPVJO-CQSZACIVSA-N 248.326 1.772 0 40 BDAB Cc1cc(C)n(CCN2CCC[C@H](CO)C2)n1 71916285 CAYJXGOETSNCSV-ZDUSSCGKSA-N 237.347 1.204 0 40 BDAB O=C(Nc1ccccc1)c1c[nH]ccc1=O 22073304 OVJQFRSSEITTDI-UHFFFAOYSA-N 214.224 1.627 0 40 BDAB C[C@@H](NC(=O)[C@H]1CCCO1)c1ccncc1 27924350 YKWFUZJCCXMQKA-MWLCHTKSSA-N 220.272 1.438 0 40 BDAB C[C@@H]1COCCN1S(=O)(=O)c1cccs1 26846200 ZZZVJOPXLYJNNJ-MRVPVSSYSA-N 247.341 1.158 0 40 BDAB COC[C@@H](C)NC(=O)CCc1ccccc1F 58282486 IYSXWQBBWLHEGZ-SNVBAGLBSA-N 239.290 1.909 0 40 BDAB COCCNCc1ccc(C(=O)O)cc1 10475330 LDBRWBLMHLINQZ-UHFFFAOYSA-N 209.245 1.121 0 40 BDAB Nc1nnc(N[C@@H]2CCOc3ccccc32)[nH]1 90671157 BDPNKLXIKMTWRC-MRVPVSSYSA-N 231.259 1.323 0 40 BDAB C[C@H](NC(=O)c1ccc[nH]c1=O)c1ccccc1 12944133 NEPSMFHZJLYDOD-JTQLQIEISA-N 242.278 1.866 0 40 BDAB Nc1nc(Cl)cc(NCc2cc[nH]n2)n1 48559584 DJXWRAPMLOVPJW-UHFFFAOYSA-N 224.655 1.047 0 40 BDAB Cc1csc(=O)n1CCCC(=O)O 4206847 DYRYBHFPOZKIQX-UHFFFAOYSA-N 201.247 1.083 0 40 BDAB in-vitro Cc1cc(NC[C@@H]2CCCO2)cc(=O)n1C 16808089 JRNFGQXKETVVGB-NSHDSACASA-N 222.288 1.285 0 40 BDAB Cc1nc2[nH]c(=S)n(C)c(=O)c2nc1C 6556466 SIUDFWSGMJDWLI-UHFFFAOYSA-N 222.273 1.003 0 40 BDAB CC(C)OCc1nn(CC2CC2)c2c1CNCC2 306131927 KTHHMWCUKNZWAA-UHFFFAOYSA-N 249.358 1.864 0 40 BDAB C[C@H](c1cccc(F)c1)n1cc(C(=O)O)nn1 14628914 MHCOWGCNANJGQO-SSDOTTSWSA-N 235.218 1.725 0 40 BDAB O=C1CCS(=O)(=O)c2sccc21 6944404 QFQIXUPQDKOJMH-UHFFFAOYSA-N 202.256 1.108 0 40 BDAB O=C(Cc1cccc(F)c1)N1CCCNCC1 19281821 LPKKMYJAYBHICR-UHFFFAOYSA-N 236.290 1.190 0 40 BDAB CCN(C(=O)COc1cccnc1C)C1CC1 96007472 PLERVACBGUUDTB-UHFFFAOYSA-N 234.299 1.780 0 40 BDAB CN(Cc1ccccc1)C(=O)C(C)(C)N 19672381 AWJIHIWLXAPIPL-UHFFFAOYSA-N 206.289 1.382 0 40 BDAB in-vitro Cc1cccc(C(=O)NCCC(=O)N(C)C)c1 9300213 UZPMRWYXFVDBHL-UHFFFAOYSA-N 234.299 1.203 0 40 BDAB O=C1CCN(c2nc(C3CC3)ns2)CC1 83651447 QDHPRJPNNYYRMB-UHFFFAOYSA-N 223.301 1.585 0 40 BDAB COC(=O)[C@H](NC[C@@H]1CCOC1)C(C)(C)C 95413968 JNGIEYURKQZNMO-UWVGGRQHSA-N 229.320 1.200 0 40 BDAB CN(C)C(=O)N(C)Cc1cccc(F)c1 95469917 CWHMFHLOGPEXGJ-UHFFFAOYSA-N 210.252 1.939 0 40 BDAB COC(=O)[C@@H](NC[C@@H]1CCOC1)C(C)(C)C 95413967 JNGIEYURKQZNMO-VHSXEESVSA-N 229.320 1.200 0 40 BDAB COC(=O)/C=C\c1cnc(OC)c(OC)c1 77020718 OTNZBEPTBKZVIJ-PLNGDYQASA-N 223.228 1.285 0 40 BDAB Cc1cc(N(C)CC2(O)CCCC2)ncn1 95973091 SWUIBAPOZKUHAR-UHFFFAOYSA-N 221.304 1.526 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)c1cnn(C)c1 95949067 JNYGJUNKYCIRHZ-UHFFFAOYSA-N 248.286 1.297 0 40 BDAB Cc1cnc(CN(CCO)c2ccccc2)cn1 85822898 LOKURSOGNYBTBG-UHFFFAOYSA-N 243.310 1.784 0 40 BDAB CONC(=O)N[C@H]1CCCc2sccc21 60076497 PIAWLOHPRVCSNA-QMMMGPOBSA-N 226.301 1.986 0 40 BDAB CC(C)c1cc([C@H]2CCCN2CCN)no1 22763029 WINFACGXVKLRFG-LLVKDONJSA-N 223.320 1.894 0 40 BDAB CS(=O)(=O)c1ccc2oc(S)nc2c1 34521525 YIUOCEAZIWPODI-UHFFFAOYSA-N 229.282 1.520 0 40 BDAB c1csc(N2CC[C@H]3NCC[C@H]3C2)n1 306185682 IJIZFELPGXAMLQ-DTWKUNHWSA-N 209.318 1.331 0 40 BDAB CC(C)NC(=O)Nc1nc2c(s1)CNCC2 36233209 XNYBRCNHUCXKNN-UHFFFAOYSA-N 240.332 1.319 0 40 BDAB CCCC(=O)[C@H]1C(=O)CC(C)(C)[C@@H]1C(=O)OC 39404817 MBSIMLSUBVYWFJ-QWRGUYRKSA-N 240.299 1.760 0 40 BDAB CCC(=O)c1ccc(N2CCOCC2)nc1C 72224593 VBKLGRSNUPTMBW-UHFFFAOYSA-N 234.299 1.819 0 40 BDAB COC(=O)[C@@H]1CCc2c(cnn2C(C)C)C1 75945150 ZRWHDHSAHGPWMN-SECBINFHSA-N 222.288 1.742 0 40 BDAB CCN(C)c1ncccc1[C@H]1CCCN1 72212759 JNBGVZHNVHDMHE-LLVKDONJSA-N 205.305 1.962 0 40 BDAB CNc1cncc(C2CCN(C(C)=O)CC2)n1 72381426 SAIOLNQRGMINDE-UHFFFAOYSA-N 234.303 1.244 0 40 BDAB COC(=O)c1cc(Br)c(C(C)=O)[nH]1 76818165 IECZBSNUKCUXBB-UHFFFAOYSA-N 246.060 1.766 0 40 BDAB CC[C@@H](O)c1ccc(N2CCOCC2)nc1 72225490 VQBSAHUSSCWHKU-LLVKDONJSA-N 222.288 1.362 0 40 BDAB COCCCNC(=O)C[C@H](N)c1ccccc1 36926693 BLWIFIOODSNDCP-LBPRGKRZSA-N 236.315 1.229 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCCC1 32668117 ALDKSOPRCFWEIR-NWDGAFQWSA-N 224.348 1.777 0 40 BDAB CSCCS(=O)(=O)CCSC 38587358 IMRNRNZPCBFCKC-UHFFFAOYSA-N 214.377 1.127 0 40 BDAB in-vitro O=C(O)[C@H]1CC[C@H](c2ccccc2)NC1 75606274 UJTBCSSYKUVVKH-WDEREUQCSA-N 205.257 1.812 0 40 BDAB COC(=O)[C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1 217779261 UDCMLDFSULNHTJ-RXMQYKEDSA-N 248.204 1.706 0 40 BDAB CNc1nccnc1[C@@H]1CCCN(C(C)=O)C1 72187669 MZLDNODRTPKZHM-SNVBAGLBSA-N 234.303 1.244 0 40 BDAB CC1(C)Cc2ccccc2C(=O)N1CC(=O)O 225747135 UHIGPHPRTUAVPY-UHFFFAOYSA-N 233.267 1.548 0 40 BDAB COC(=O)c1ccccc1COC[C@@H]1CCNC1 42773822 WMOZNWYCLAMHCQ-LLVKDONJSA-N 249.310 1.599 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(Cl)nc1 44197643 CISKLWKYACVMGK-LURJTMIESA-N 200.625 1.210 0 40 BDAB COCc1cc(C(=O)N2CCCC2)no1 89420317 QUPTYSZVYYFZEO-UHFFFAOYSA-N 210.233 1.057 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(F)cc1C 42646043 DJYZEZUXJQFEIL-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB O[C@H](CSCCn1cccn1)C(F)(F)F 191139108 KRNYVHJJCKRJSL-SSDOTTSWSA-N 240.250 1.540 0 40 BDAB COc1ncc(NC(=O)c2cccnc2)cn1 75172094 HJVCVRMBXZYURI-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB CCc1cc(O)ccc1NC(=O)CN(C)C 191090687 ZFGPZZAGEHKVGY-UHFFFAOYSA-N 222.288 1.455 0 40 BDAB O=C(CCc1ccccc1)N1C[C@H]2CCN[C@H]2C1 96054069 ZRZQPRQWUNAZCO-KGLIPLIRSA-N 244.338 1.440 0 40 BDAB Cc1nn2cccnc2c1C(=O)OCCCF 96422152 AHXAPQAZGIXYAC-UHFFFAOYSA-N 237.234 1.554 0 40 BDAB O=C(Cc1ccc(F)cc1)N1C[C@H]2CCN[C@H]2C1 96054070 YIZBTJMPUURJPL-YPMHNXCESA-N 248.301 1.189 0 40 BDAB C[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1 96062528 GFTHHEVXCDGDDA-WCFLWFBJSA-N 235.331 1.419 0 40 BDAB Cc1nc(C)c(C(=O)N2CCCO2)s1 97370232 IXOQJTGKIOWWGY-UHFFFAOYSA-N 212.274 1.537 0 40 BDAB c1cnc(CN2CCCC[C@H]2c2ccn[nH]2)cn1 257288647 PVBMHRNSEPHENG-ZDUSSCGKSA-N 243.314 1.927 0 40 BDAB CCOC(=O)c1ccccc1C(=O)COC 261319862 HLIIXIQVLDCOAL-UHFFFAOYSA-N 222.240 1.692 0 40 BDAB N#C[C@@H](Cc1ccc(F)cc1F)C(=O)O 379737640 LKRPEENNIIRZAJ-SSDOTTSWSA-N 211.167 1.732 0 40 BDAB O=C(NCC[C@H](O)c1ccoc1)C1CCC1 90612761 BFPYQOODJAPCJK-NSHDSACASA-N 223.272 1.619 0 40 BDAB C[C@H](C(=O)Nc1cn[nH]c1)C(C)(F)F 293623105 WFBDFKFWZHZYDO-RXMQYKEDSA-N 203.192 1.640 0 40 BDAB CC(C)n1cc(N)c(C(=O)N2CCCCC2)n1 685936549 FIQYQRJIKKNJIT-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(CC(C)C)C1 45869875 XXZMNQDFXCNIRT-MNOVXSKESA-N 240.347 1.406 0 40 BDAB COc1ncncc1NC(=O)NCc1ccco1 89420756 SSRUKIIKTYBGNO-UHFFFAOYSA-N 248.242 1.400 0 40 BDAB COC(=O)c1cc(Cl)cc(O)c1F 1083805747 XCWJCVNYYIUAMJ-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1cscn1 97059008 FSNVAGLNXBDYAO-LBPRGKRZSA-N 239.388 1.915 0 40 BDAB CCNC(=O)c1cn(CC2CCCC2)nn1 1888834243 JYUIVNSIVIGZPN-UHFFFAOYSA-N 222.292 1.218 0 40 BDAB CC[C@H](C)NC(=O)Cn1nnc2ccccc21 5109949 VJEFIOZWQWJIBB-VIFPVBQESA-N 232.287 1.346 0 40 BDAB CN(CCO)C1CC(C)(C)N(O)C(C)(C)C1 5664590 KIGULAIUUVDROS-UHFFFAOYSA-N 230.352 1.321 0 40 BDAB CC1=NNC(=O)C[C@@H]1[C@H](O)c1ccccc1 5757821 CGBRJTVCEKXLHA-CMPLNLGQSA-N 218.256 1.232 0 40 BDAB CC(=O)c1cc(/C=C2/CCOC2=O)ccc1O 12402952 RSRJFLATPOURPB-POHAHGRESA-N 232.235 1.925 0 40 BDAB O=c1[nH]nc2c3ccccc3nc(C3CC3)n12 13566323 XCVXTWUNPHITRB-UHFFFAOYSA-N 226.239 1.448 0 40 BDAB CC(C)N1CCC(c2cc(CCO)on2)CC1 205702045 NMIBYNUTIDZUGC-UHFFFAOYSA-N 238.331 1.797 0 40 BDAB COCCNC(=O)c1cc(N)ccc1Cl 8732441 PYLLQIVBSHZRJL-UHFFFAOYSA-N 228.679 1.298 0 40 BDAB CC(C)C(=O)N1C[C@H](C(=O)O)Oc2ccccc21 13434579 YIKLNQZQUFRZTC-LLVKDONJSA-N 249.266 1.521 0 40 BDAB Cc1cnn(CC2CN(Cc3ccncc3)C2)c1 1848583986 VMZBRLCTRITTIK-UHFFFAOYSA-N 242.326 1.719 0 40 BDAB CNC(=O)NC1CCN(C2CCCC2)CC1 89391617 DRCSTYXUODPZSG-UHFFFAOYSA-N 225.336 1.322 0 40 BDAB COC(=O)[C@H]1CC(=O)N(Cc2ccccc2C)C1 1888901064 VHPFNWZDTKNUTH-LBPRGKRZSA-N 247.294 1.517 0 40 BDAB Cc1ncsc1C(=O)N(C)[C@@H]1COC[C@@H]1F 585297731 JSLMBDPYZYRJPC-JGVFFNPUSA-N 244.291 1.260 0 40 BDAB Nc1cc(C(=O)N2CCCCCC2)ccn1 50697866 JCJHFQLNKOLDCQ-UHFFFAOYSA-N 219.288 1.680 0 40 BDAB NC(=O)CSc1ccc(C(F)(F)F)cn1 81392 HJKVQHZKQXISQW-UHFFFAOYSA-N 236.218 1.678 0 40 BDAB O[C@@H](CNc1ncccn1)c1ccccc1 2038619 OHHIAWWXDMYFGP-NSHDSACASA-N 215.256 1.622 0 40 BDAB in-man Cc1nn(C)cc1C(=O)N[C@H](C)[C@@H]1CCCO1 2779122 HAVOIFCYXBSSRI-KOLCDFICSA-N 237.303 1.026 0 40 BDAB C[C@H]1COC[C@@H](C)N1C(=O)c1ccccc1 40634473 HRMQGVGFYIAVIX-PHIMTYICSA-N 219.284 1.936 0 40 BDAB CCCn1c(=N)n(CC(=O)O)c2ccccc21 274826 KDYGYWQAKAIKPR-UHFFFAOYSA-N 233.271 1.417 0 40 BDAB Cc1cc2ncn(CC(=O)O)c2cc1C 393641 FSWUHNJXLGYKCJ-UHFFFAOYSA-N 204.229 1.738 0 40 BDAB in-vitro Cc1sc(-n2cnnn2)c(C(=O)O)c1C 32500430 DRBXCOZZSUUZBK-UHFFFAOYSA-N 224.245 1.039 0 40 BDAB in-vitro OCC1[C@H]2C=C[C@@H]3C(CO)[C@H]4C=C[C@H]1C4C23 101037346 KKIBXPXHVBXFMN-BFWXDSNKSA-N 218.296 1.067 0 40 BDAB NCCCc1ccc2c(c1)OCCCO2 41215955 MXZAAGPSQNELMM-UHFFFAOYSA-N 207.273 1.739 0 40 BDAB Cc1nn(C)cc1[C@@H]1NC(=O)c2ccccc2N1 2788544 WDDNBUUJKKJBQV-LBPRGKRZSA-N 242.282 1.583 0 40 BDAB Cc1ccc(C(=O)NCCn2ccnc2)o1 41979458 ROBMHZSJNXBGDX-UHFFFAOYSA-N 219.244 1.215 0 40 BDAB CCCn1ccc(C(=O)Nc2ccncc2)n1 27971633 MDEOTPUHOBAZEX-UHFFFAOYSA-N 230.271 1.940 0 40 BDAB CO[C@@H](CNC(=O)[C@@H]1CCCO1)c1ccccc1 42749844 NPIQCVDAFULORW-STQMWFEESA-N 249.310 1.669 0 40 BDAB O=c1ccn(-c2ccccc2)nc1-c1cc[nH]n1 1392519 QKXJHYUFKPPLJB-UHFFFAOYSA-N 238.250 1.623 0 40 BDAB CN(C)C12C[C@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 100642239 ZADGZQHWEVEUOF-WPMGSTCASA-N 223.316 1.972 0 40 BDAB C[C@H](CO)NC(=O)c1cccc2ccccc12 35204490 YDEJEFGDWXXLCJ-SNVBAGLBSA-N 229.279 1.950 0 40 BDAB CCONC(=O)Cc1ccccc1Cl 12552292 RZKYOEAKUODVFQ-UHFFFAOYSA-N 213.664 1.950 0 40 BDAB CC(C)CCC[C@@H](C)NC(=O)N[C@H](C)C(=O)O 26772097 GWHXFWDOEAEIQW-NXEZZACHSA-N 244.335 1.974 0 40 BDAB CC1CCN(Cn2nc3ccccn3c2=O)CC1 9691549 URDOOLPZARZKKX-UHFFFAOYSA-N 246.314 1.185 0 40 BDAB CC[C@]1(C)NC(=O)c2ccccc2-n2nnnc21 35606482 DQFPEDILRZODPF-LBPRGKRZSA-N 243.270 1.031 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2F)CCO1 36076042 DUEBXUOTPTZIJY-SECBINFHSA-N 223.247 1.687 0 40 BDAB O=C(O)CCc1nnc(C2CCCC2)o1 37729168 OELNNBPNPWGWBC-UHFFFAOYSA-N 210.233 1.744 0 40 BDAB in-vitro CC(C)COC(=O)C[C@@H]1C=CS(=O)(=O)C1 58465777 RZUKZKGHEDZMNQ-VIFPVBQESA-N 232.301 1.134 0 40 BDAB COC(=O)[C@@H](C)NC(=O)C1CCCCC1 3359178 DINPVBNHISPFQB-MRVPVSSYSA-N 213.277 1.244 0 40 BDAB C[C@@H](NC(=O)Cn1cccn1)c1ccccn1 48234245 CMGOVIAYWHXDRV-SNVBAGLBSA-N 230.271 1.156 0 40 BDAB C[C@@H](N)CCNC(=O)c1cc2c(s1)CCC2 63170373 ICEYMDCAXIYPIK-MRVPVSSYSA-N 238.356 1.704 0 40 BDAB Cc1noc(C)c1N(C)CC(=O)NCC(C)C 81602084 ZGZRMHUYGJQYPB-UHFFFAOYSA-N 239.319 1.500 0 40 BDAB OC[C@@H](NCc1ccccc1)C(F)(F)F 38952716 QLSSMBHEKYVHFV-SECBINFHSA-N 219.206 1.699 0 40 BDAB CN1CCC(C(=O)O)(c2ccccc2)CC1 4698327 KHUPPYUUMRDAAX-UHFFFAOYSA-N 219.284 1.735 0 40 BDAB in-vitro O=C1CN2C(=S)Nc3sccc3C2=N1 5771578 VJFPHOVKBSJOBE-UHFFFAOYSA-N 223.282 1.047 0 40 BDAB COc1ccccc1C(=O)N1CCCC1 5721179 JFARUGAXFNCLRU-UHFFFAOYSA-N 205.257 1.931 0 40 BDAB c1ccc2c(c1)CC[C@H](NC1=NCCN1)C2 69739000 GDIUWJYUCWTVLA-LBPRGKRZSA-N 215.300 1.093 0 40 BDAB CC(C)N(CC(N)=O)Cc1ccccc1F 7443042 XWRLBJDZFHIZPI-UHFFFAOYSA-N 224.279 1.521 0 40 BDAB Cn1cnnc1Sc1ccccc1N 9646771 YLPLMOXPXOYIDQ-UHFFFAOYSA-N 206.274 1.549 0 40 BDAB in-vitro CCS(=O)(=O)c1cccnc1Cl 19815490 KRIGAYSDVBBXLW-UHFFFAOYSA-N 205.666 1.529 0 40 BDAB CC(C)[C@@H](NCC(N)=O)c1ccc(F)cc1 71793209 ZCTKQKULYBSQIO-GFCCVEGCSA-N 224.279 1.598 0 40 BDAB CCCN1CCc2ncnc(N(C)C)c2C1 97202625 GAZCEGHFEFYXTB-UHFFFAOYSA-N 220.320 1.311 0 40 BDAB O=c1[nH]c2ncccc2n1C1CCCC1 72482055 WPEWVIVXCJELQE-UHFFFAOYSA-N 203.245 1.840 0 40 BDAB CCOC(=O)Cc1cc(Br)ccn1 95642080 UNQUMGSSWNEUIM-UHFFFAOYSA-N 244.088 1.950 0 40 BDAB in-vitro Cc1[nH]ccc1C(=O)N[C@@H](CO)CC(C)C 95981866 AEDPDAVBQHHROP-SNVBAGLBSA-N 224.304 1.460 0 40 BDAB C[C@H]1CCO[C@@H]1C(=O)Nc1cc(O)cc(F)c1 95979232 NKBXWWFLZJQBHE-CPCISQLKSA-N 239.246 1.895 0 40 BDAB C[C@]1(CNC(=O)c2ccc[nH]2)CCCC[C@H]1O 75093645 BVZVBZPDBZAQDN-DGCLKSJQSA-N 236.315 1.686 0 40 BDAB CCc1cc(Cl)n2nc(C(=O)OC)nc2n1 21948592 FNPGGGAPYWZFNL-UHFFFAOYSA-N 240.650 1.127 0 40 BDAB NS(=O)(=O)C[C@H]1C[C@@H]1Cc1ccccc1 1554693364 AIZIOPPWEPEQEX-WDEREUQCSA-N 225.313 1.154 0 40 BDAB COc1ccc2c(C(=O)O)cn(C)c2c1 71492546 QKINARAKCBGGSY-UHFFFAOYSA-N 205.213 1.885 0 40 BDAB CN[C@@H](C(=O)O)c1cccc(OC)c1OC 37181101 CLNNKAZZBFWKOR-SECBINFHSA-N 225.244 1.049 0 40 BDAB CNC(=O)[C@H]1CCCN(c2nc(C)cc(C)n2)C1 72357427 PCUZOLDNYNQEOL-NSHDSACASA-N 248.330 1.056 0 40 BDAB COc1cccc2ccc(N3CC[C@H](O)C3)nc12 32508970 MZHAMRMOXRJPDN-NSHDSACASA-N 244.294 1.814 0 40 BDAB COC(=O)c1cc(C2CCCC2)[nH]c(=O)c1 210660694 KFYXHXWIDPBLSD-UHFFFAOYSA-N 221.256 1.819 0 40 BDAB O[C@@H]1CCNC[C@H]1Cc1ccc(Cl)cc1 71532595 SFTBSHONMMDZSN-ZYHUDNBSSA-N 225.719 1.853 0 40 BDAB CN(Cc1ccco1)C(=O)C1=COCCO1 41296338 KEOWPIUAZQLHEI-UHFFFAOYSA-N 223.228 1.126 0 40 BDAB Cc1ccc(-n2nc(N)c(Cl)n2)cc1 89262516 NCJUSLNFGNTDBT-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB Cc1cc(C)n(CCNC(=O)CC(C)C)n1 44158710 BVTXAXGESGTRTI-UHFFFAOYSA-N 223.320 1.662 0 40 BDAB C[C@@H]1CCN(CC2CCOCC2)[C@H](CN)C1 82643420 JYLXZSCMTSMHCJ-YPMHNXCESA-N 226.364 1.472 0 40 BDAB C[C@@H]1COCCN1C(=O)CCc1cccs1 40669231 ITFUAPIJKHUONJ-SNVBAGLBSA-N 239.340 1.928 0 40 BDAB CCN(c1ccccc1)S(=O)(=O)CC 45929189 AQOBORNQOKYWNS-UHFFFAOYSA-N 213.302 1.863 0 40 BDAB CC1(C)CC(=O)[C@H]2C(C(F)(F)F)=NN[C@H]2C1 228930269 CCEQDGINPQGZET-FSPLSTOPSA-N 234.221 1.882 0 40 BDAB O=C(C1CCC1)N1CC2(CCN(CC3CC3)C2)C1 96202657 NTXLTPCKYMVSRS-UHFFFAOYSA-N 248.370 1.731 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(F)cc1 143433327 KGNGGTYKMVWQIO-RKDXNWHRSA-N 208.188 1.729 0 40 BDAB Cn1ncnc1SCCN1CCCCC1 97375555 BLYGTJBAZOSVET-UHFFFAOYSA-N 226.349 1.393 0 40 BDAB O=C(O)c1nccn1Cc1cccc(F)c1 98214068 AWCLWIBIPNQHCV-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB Cc1ncnc2c1CCN(Cc1ccco1)CC2 96058587 DWXMPJFFFPCJAF-UHFFFAOYSA-N 243.310 1.979 0 40 BDAB O=C1c2ccccc2C(=O)N1CCCF 90558816 JROHZSZEOGLPSD-UHFFFAOYSA-N 207.204 1.642 0 40 BDAB CO/C=C(\F)C(=O)Nc1ccccc1O 96171720 BYCVASRPOWUXOI-SREVYHEPSA-N 211.192 1.788 0 40 BDAB CCOc1ccc(C2=C(C(=O)O)C(=O)OC2)cc1 242522192 ILPLZYCSJMZQBP-UHFFFAOYSA-N 248.234 1.480 0 40 BDAB O=C1C=C(Nc2ccc(C(F)(F)F)nc2)CN1 524734758 KHVIHMILPOJCCX-UHFFFAOYSA-N 243.188 1.526 0 40 BDAB CCCNC(=O)c1cc([C@@H]2CCCN2C)ccn1 257323423 WKCBBIIVWBMWEH-ZDUSSCGKSA-N 247.342 1.988 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1CC2=O 575440803 GOMKFUNPSCZRAT-YIZRAAEISA-N 225.288 1.879 0 40 BDAB C[C@@](O)(CNC(=O)Nc1ccccc1)C1CC1 62021792 LNLPVAHZWYCXSA-CYBMUJFWSA-N 234.299 1.969 0 40 BDAB C[C@H](NC(=O)Cn1ccnc1)c1ccccc1 15589942 MFIQOBZCYGVEFX-NSHDSACASA-N 229.283 1.761 0 40 BDAB CCN(CC)CC(=O)Nc1ccc(O)cc1F 97236968 PDKWEZWSTUYWNX-UHFFFAOYSA-N 240.278 1.812 0 40 BDAB CC[C@@H](C)Nc1ncnc2c1cnn2C 1718431 QEAVOECGARETRX-SSDOTTSWSA-N 205.265 1.574 0 40 BDAB Cc1nnc(S)n(-c2cccc(F)c2)c1=O 1889047320 GPCSAPFTWKAXAK-UHFFFAOYSA-N 237.259 1.364 0 40 BDAB Cc1cc(=O)[nH]c(SC(=O)c2ccco2)n1 16283706 NVNAGTSBVBKNAJ-UHFFFAOYSA-N 236.252 1.604 0 40 BDAB CCCC12CN3CN(C1)CC(CCC)(C3)C2O 19324373 JSBGBLBHUQLXJJ-UHFFFAOYSA-N 238.375 1.523 0 40 BDAB COC(=O)[C@H]1C[C@H]1C(=O)c1ccccc1 209933754 YMOOOSOZVWJGNV-ZJUUUORDSA-N 204.225 1.678 0 40 BDAB COc1ccc(OCC(=O)O)c(Cl)c1 11960222 SUOGNJQDYBMKOX-UHFFFAOYSA-N 216.620 1.812 0 40 BDAB in-vitro O=C1CNCCCCc2ccccc2OCCN1 643584235 YOCLWVREQISXIQ-UHFFFAOYSA-N 248.326 1.108 0 40 BDAB NCCC(=O)N(Cc1ccc(F)cc1)C1CC1 33465699 LCCOYWXMNQFYNG-UHFFFAOYSA-N 236.290 1.666 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1ccsc1 40539723 NDGWLTBJXWOHAD-ZETCQYMHSA-N 236.239 1.980 0 40 BDAB COC(=O)[C@H]1CC(C)=CC[C@H]1C(=O)OC 5031260 GODQWBQDOFWJQS-BDAKNGLRSA-N 212.245 1.305 0 40 BDAB O=C(CO)Nc1ccc(Br)cc1 1569042 PCIDHMUDARKWAN-UHFFFAOYSA-N 230.061 1.380 0 40 BDAB O=C(NC[C@]1(O)C=CCCC1)c1cccs1 585146655 YADGKPZHSXYGDQ-LBPRGKRZSA-N 237.324 1.949 0 40 BDAB CCNc1ncnc2c1ncn2C[C@@H]1CCCO1 2298047634 SCWDANKTEIGJHI-VIFPVBQESA-N 247.302 1.437 0 40 BDAB Cc1nonc1NC(=O)Nc1cccnc1 39839 NXRCDGIGKSHKAP-UHFFFAOYSA-N 219.204 1.417 0 40 BDAB O[C@@]1(C(F)(F)F)CC(c2ccccc2)=NN1 171518 WNDVRVOHAVKFIS-SECBINFHSA-N 230.189 1.635 0 40 BDAB CC(=O)N1C[C@H](C)O[C@H]1c1ccccc1 182900 BUAXCOXAZHGJSB-CABZTGNLSA-N 205.257 1.952 0 40 BDAB CC(=O)Oc1cccc2ccc[n+](C)c12 372370 DJMBTVQYVRRVEO-UHFFFAOYSA-N 202.233 1.590 0 40 BDAB Cc1cccc(C)c1S(=O)(=O)CCO 2511131 NOEMRZZVXQOAAI-UHFFFAOYSA-N 214.286 1.069 0 40 BDAB Cc1ccc(C(=O)N2CCOC[C@@H]2C)cc1 40634003 RAINMMCNPYMNRN-NSHDSACASA-N 219.284 1.856 0 40 BDAB COC(=O)[C@@H](Cc1ccccc1F)C(C)=O 4255880 XQELSYTZKFGZEL-JTQLQIEISA-N 224.231 1.746 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)c1cccc(F)c1 6926054 JMDZDWOZZPXNSY-NEPJUHHUSA-N 237.274 1.859 0 40 BDAB O=C(O)c1cc(=O)[nH]c2c(F)cc(F)cc12 50183974 AJAKASWRBRDBQA-UHFFFAOYSA-N 225.150 1.505 0 40 BDAB Cc1cc(=O)oc2ccc(O[C@H](C)C(=O)O)cc12 383181 UPXDHEXQSUSAKG-MRVPVSSYSA-N 248.234 1.953 0 40 BDAB COP(=O)(OC)[C@@]1(C)CCC(=O)O1 8616610 MGMPSSPJXWEASA-ZETCQYMHSA-N 208.150 1.526 0 40 BDAB C[C@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)O)C(=O)N2 108356614 PMPCUBVADCUGAW-ZDSQKVDBSA-N 247.250 1.100 0 40 BDAB Cc1ccccc1CN1CCCNCC1 22151064 YZYWLUMZHQKNJJ-UHFFFAOYSA-N 204.317 1.790 0 40 BDAB in-vitro O=S(=O)(c1ccccc1)N1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 105141429 QCMOOMFLHZAZRW-BLGLINCTSA-N 249.335 1.858 0 40 BDAB CC[C@@H](CO)NCc1c[nH]nc1-c1ccc(C)o1 37238799 ADDVZCWPYGZRGY-NSHDSACASA-N 249.314 1.839 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)CC(F)(F)F 42502524 FTPSETDARMZAJC-SSDOTTSWSA-N 235.209 1.340 0 40 BDAB Cn1cc(CNCc2cccc(F)c2)cn1 20349126 VIWWXWGRLKVIBV-UHFFFAOYSA-N 219.263 1.849 0 40 BDAB CC(C)C1C(=O)OC2(CCCC2)OC1=O 59488096 UQTGVXPOHFVNKZ-UHFFFAOYSA-N 212.245 1.629 0 40 BDAB C[C@@H]1CCCN(c2cnn(C)c(=O)c2Cl)C1 26030068 NGTRVWOLWKKGQF-MRVPVSSYSA-N 241.722 1.670 0 40 BDAB Cc1cc(C)cc(OCCN2CCNC(=O)C2)c1 57273873 BWGYTUNYMYJIJF-UHFFFAOYSA-N 248.326 1.114 0 40 BDAB C[C@H]1c2cccn2CCN1CCC(=O)NC1CC1 26907812 BSQANTUEUOLATF-NSHDSACASA-N 247.342 1.533 0 40 BDAB CCN(CC)CCn1c(=O)oc2cccnc21 27555408 LPWFNZZAYMIPFS-UHFFFAOYSA-N 235.287 1.331 0 40 BDAB CC(C)(C)OC(=O)CCn1ccc(C(=O)O)n1 408717416 ZSLNGXGOSFSYQL-UHFFFAOYSA-N 240.259 1.313 0 40 BDAB C=CC(=O)NCCCn1nc(C)cc1C 36334931 CBLLVVJDEYLTAK-UHFFFAOYSA-N 207.277 1.192 0 40 BDAB CC1(C)CN(C(=O)C2CCOCC2)CCO1 69583629 JLGFUSQCBXXZME-UHFFFAOYSA-N 227.304 1.050 0 40 BDAB O=C1C[C@@H](C(=O)NC2CC2)c2ccc(F)cc2N1 12903794 DPSAMVFNXZZKCU-SNVBAGLBSA-N 248.257 1.530 0 40 BDAB CCc1cccc(NC(=O)[C@@H]2CCCN2)c1 19410737 KQZCGABKDTUGOI-LBPRGKRZSA-N 218.300 1.940 0 40 BDAB O=C(c1ccoc1)N1CCC[C@H](n2ccnc2)C1 69661914 NUIUWBRAPPQYNO-LBPRGKRZSA-N 245.282 1.953 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@H]2[C@@H](C)N)n1 63192689 KVSXMJZKXXBHMD-YPMHNXCESA-N 247.342 1.732 0 40 BDAB NC(=O)CN(Cc1ccco1)c1cccc(F)c1 69658205 IAJGMOXGOASBNA-UHFFFAOYSA-N 248.257 1.911 0 40 BDAB CCN1CCN(c2ccc(N)cc2C)CC1 5926902 JJVFGPRIMUANRY-UHFFFAOYSA-N 219.332 1.719 0 40 BDAB O=C1CCCc2cc(-c3nn[nH]n3)ccc21 90659037 QWOJJGCOZDYTCS-UHFFFAOYSA-N 214.228 1.386 0 40 BDAB CN1C(=O)C[C@@H](CO)[C@@H]1c1cccs1 68576712 RTHQEAACQDKXIN-OIBJUYFYSA-N 211.286 1.260 0 40 BDAB in-vitro Cc1cc(C)cc(C(=O)N[C@H]2CCCNC2)c1 19388404 VSVMYSRXFPBWJH-ZDUSSCGKSA-N 232.327 1.785 0 40 BDAB Cc1ccn2c(CC(=O)O)c(C)nc2c1 19624095 VRXBXKDVJCYSEG-UHFFFAOYSA-N 204.229 1.578 0 40 BDAB Cc1cc(C(=O)N2CCO[C@H]3CCCC[C@H]32)[nH]n1 71821247 FXBHYFIUTOJXDZ-NEPJUHHUSA-N 249.314 1.502 0 40 BDAB Cc1ccc2[nH]nc(C(=O)NC3CC3)c2c1 97212070 DJMFCZARYDPWJY-UHFFFAOYSA-N 215.256 1.764 0 40 BDAB CC(=O)Nc1ccccc1CNc1nnc(C)o1 97231794 SQMIOQUOBJMMQP-UHFFFAOYSA-N 246.270 1.949 0 40 BDAB CC1(C)Cc2ccc(C(=O)N3CCC3)c(O)c2O1 78650783 ACDWHTRHJJZZJC-UHFFFAOYSA-N 247.294 1.952 0 40 BDAB O=Cc1ncc(Br)cc1O 95761896 FWVMLYGHSQNLDB-UHFFFAOYSA-N 202.007 1.362 0 40 BDAB C[C@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)C1CC1 89510947 KVORWKHMNAELGN-FZZIBODNSA-N 245.322 1.807 0 40 BDAB Cc1ccc2c(c1)[C@H](C(=O)O)CC(=O)N2C 62712357 PFYNOBLEIKJPIW-SECBINFHSA-N 219.240 1.530 0 40 BDAB CCN(Cc1ccccc1F)C(=O)CN 76584903 SKGMKFRNFOCZJY-UHFFFAOYSA-N 210.252 1.133 0 40 BDAB CCOc1ccccc1C(=O)N(C)[C@H]1CCNC1 37539698 PJUZCSYHJIVRHJ-NSHDSACASA-N 248.326 1.519 0 40 BDAB CN[C@@](C)(CO)c1ccc(Br)cc1 38121132 SGAFQEZVAXFISU-JTQLQIEISA-N 244.132 1.876 0 40 BDAB O=c1[nH]c(-c2ccc3c(c2)OCCO3)cs1 34669940 FKDJRMBJHXFWHJ-UHFFFAOYSA-N 235.264 1.875 0 40 BDAB Cc1nc(I)ccc1CO 72219670 DWXBAECEXUPZQC-UHFFFAOYSA-N 249.051 1.487 0 40 BDAB COC(=O)c1cc(-c2cccnc2)n(C)n1 51330808 BGMRQEPKORIKBE-UHFFFAOYSA-N 217.228 1.269 0 40 BDAB NCC(=O)N(Cc1ccc(F)cc1)C1CC1 32014165 MKTNWILNFFNLDK-UHFFFAOYSA-N 222.263 1.275 0 40 BDAB Cc1ccc2c(c1)c(=O)c1c(n2C)CCNC1 72221273 YORHYLJUYPFUHU-UHFFFAOYSA-N 228.295 1.493 0 40 BDAB c1cc(N2CCOCC2)ncc1[C@@H]1CCCN1 72216144 UCWBXAUARBPGBQ-LBPRGKRZSA-N 233.315 1.343 0 40 BDAB CCN(CC(N)=O)Cc1cccc2[nH]ccc12 188059945 FDKOHARFUUKKKW-UHFFFAOYSA-N 231.299 1.475 0 40 BDAB CCCCC(=O)NCCS(=O)(=O)C(C)(C)C 79051831 OFTXISZTYKNSPV-UHFFFAOYSA-N 249.376 1.506 0 40 BDAB CNc1cc([C@@H]2CCCN(C(C)=O)C2)nc(C)n1 72187787 QWESQGFDGCBCFZ-LLVKDONJSA-N 248.330 1.553 0 40 BDAB CCOc1nn(C)c2ccc(OCCO)cc12 225771850 SYKJSUPOHXXIJJ-UHFFFAOYSA-N 236.271 1.343 0 40 BDAB CN(C)c1ccc(CSc2cnn[nH]2)cn1 521395015 PTNRQUSFUCETCG-UHFFFAOYSA-N 235.316 1.558 0 40 BDAB CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)O)C1 225608080 WJJJKEZPTMPJLF-MNOVXSKESA-N 223.247 1.556 0 40 BDAB O=C(O)[C@@H]1CC[C@H](Cc2ccc(O)cc2)N1 83019851 HZFALGIPQCZOPU-KOLCDFICSA-N 221.256 1.140 0 40 BDAB c1cnc(CSc2nccn3ccnc23)nc1 193560267 SZWFMDPLYPSVJE-UHFFFAOYSA-N 243.295 1.812 0 40 BDAB COC(=O)c1cc2[nH]ccc2cc1OC 199823733 XAPFUZUKWJMBHW-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB O=C([C@H]1CCCOC1)N1CCc2ccccc2C1 82309220 NMKIMHHEZOVCMI-AWEZNQCLSA-N 245.322 1.998 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2cccc(F)c2)O1 85394708 MTCZCJAKJZORIS-PSASIEDQSA-N 224.187 1.515 0 40 BDAB CCNC(=S)Nc1ncccc1OC 225270084 WVQHNRAYXGWDAF-UHFFFAOYSA-N 211.290 1.397 0 40 BDAB CCc1n[nH]c2nc3n(c(=O)c12)CCCCC3 96530742 QEUCLXZWIBAANK-UHFFFAOYSA-N 232.287 1.408 0 40 BDAB Cc1cnc(NC(=O)N[C@H]2CC[C@@H](F)C2)o1 336269588 QVCMJHPTBMTGIO-SFYZADRCSA-N 227.239 1.995 0 40 BDAB Cc1ncnc2c1CCN(C[C@H]1CCOC1)CC2 96254992 BGXPTQSTVCJZQI-GFCCVEGCSA-N 247.342 1.222 0 40 BDAB CN1CCc2ncnc(-c3ccncc3)c2CC1 96187634 ZHLPCNUZSZWHCM-UHFFFAOYSA-N 240.310 1.569 0 40 BDAB CC(C)[C@H](C(=O)Nc1ncccc1O)N(C)C 97371203 GBZLTKWKVGQIJA-SNVBAGLBSA-N 237.303 1.312 0 40 BDAB CCCNC(=O)N(C)[C@@H]1CCCC[C@H]1O 166598551 JPOOPEQTGGDWAA-NXEZZACHSA-N 214.309 1.341 0 40 BDAB FC(F)(F)c1nc2ccncc2n1C[C@@H]1CO1 95096478 XCNHKJZEIIXWOZ-ZCFIWIBFSA-N 243.188 1.849 0 40 BDAB CC(C)n1cccc([C@@H]2CCCN2)c1=O 96510368 LHVOHPUJWYQEOP-NSHDSACASA-N 206.289 1.854 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1cccc(F)c1 242688186 VKDAXLOTUGJBND-MXWKQRLJSA-N 243.303 1.054 0 40 BDAB Cc1cc(O)nc(C2CCN(C)CC2)n1 257310703 UGEJONVIPGERHG-UHFFFAOYSA-N 207.277 1.300 0 40 BDAB CCn1ccc(CNc2nn(C)cc2C)n1 256055180 ZOYCJCKUJAOQDN-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Nc1ccc(Oc2ncccn2)cc1N 575422461 GRTOXBBAKXZFFS-UHFFFAOYSA-N 202.217 1.433 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]2CCCC[C@@H]2C1 575602844 YBIFBICLQIKBOF-OCAPTIKFSA-N 212.245 1.742 0 40 BDAB CCNC(=O)Nc1ccc2c(c1)OCO2 43466329 XVWUQBYWAVSIEZ-UHFFFAOYSA-N 208.217 1.557 0 40 BDAB CC(C)c1ccnc(N2CCNCC2)n1 70952113 KWMQTCLPBNIGKP-UHFFFAOYSA-N 206.293 1.010 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(CN)C1 72208611 UOJGCKCHNCCMSV-SKDRFNHKSA-N 226.320 1.592 0 40 BDAB Cc1cnn(Cc2noc(CC(C)C)n2)c1 96428961 FFCXVAZFMKYQSW-UHFFFAOYSA-N 220.276 1.821 0 40 BDAB CCOc1ccccc1N(C)[C@@H](C)C(=O)O 224998084 VDROBZDMNMVCMQ-VIFPVBQESA-N 223.272 1.995 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(C)c(F)c1 5251179 FXXVDEIMIIHERA-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB CC(C)(C)NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351965 ZUTBOPDEEOWDHE-ZOZBQHSOSA-N 237.299 1.099 0 40 BDAB CCCCc1nnc(NC(=S)NC)s1 5375115 ONVASBUORWERIG-UHFFFAOYSA-N 230.362 1.797 0 40 BDAB NC[C@@H](c1ccccn1)N1CCCCC1 19399287 QIRZLLAMECDOKM-LBPRGKRZSA-N 205.305 1.567 0 40 BDAB C[C@H]1CCCN(C(=O)[C@@H](N)Cc2ccccc2)C1 19515420 UCMNLKPYMLZNLP-JSGCOSHPSA-N 246.354 1.815 0 40 BDAB COc1ccc(NC(=O)C2CC2)c(N)c1 20157223 QAPIWBVMTFNDRT-UHFFFAOYSA-N 206.245 1.626 0 40 BDAB CC1(C)[C@@H]2CC[C@]13C[S@@](=O)[N@@]1O[C@]13C2 1857777867 QNQFARAPCHKANC-VVPVWDJXSA-N 213.302 1.434 0 40 BDAB COc1cc(Br)cc(F)n1 238453269 OXJMCGLOJRTWPU-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB in-vitro CCNC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 1430733 MRILMGAHRZCJRD-NEPJUHHUSA-N 225.288 1.244 0 40 BDAB Cc1nc2ccccc2n1C(=O)/C=C\C(=O)O 6309531 JDJWRGPRGXWLBE-SREVYHEPSA-N 230.223 1.626 0 40 BDAB Fc1cnc(O[C@@H]2CN3CCC2CC3)nc1 585651922 RIWRMSJHOAGMQK-SNVBAGLBSA-N 223.251 1.089 0 40 BDAB CCN(Cc1ccccc1)S(=O)(=O)N(C)C 2739435 IUJQFYJCUSKGCD-UHFFFAOYSA-N 242.344 1.315 0 40 BDAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN1 20210149 WGQZJCYNXXVCEP-LLVKDONJSA-N 238.718 1.708 0 40 BDAB O=C1NC(=O)[C@]2(CCSc3ccccc32)N1 22217692 GPXJCNBTUQIPOM-LLVKDONJSA-N 234.280 1.217 0 40 BDAB O=C(CNCC1CC1)Nc1cccc(F)c1 20037574 IMTRTBRQQSOHBV-UHFFFAOYSA-N 222.263 1.764 0 40 BDAB CCCc1nnc(SCC(=O)O)n1CC 1355852 NCTQTDVLLYIHQH-UHFFFAOYSA-N 229.305 1.427 0 40 BDAB c1cc2c(cc1C[C@H]1CCNC1)OCO2 1744291 SJLJMWBKBITYLC-SNVBAGLBSA-N 205.257 1.567 0 40 BDAB COc1ccc(NC(N)=O)cc1Cl 2014226 UBUDYOAQLWPSQY-UHFFFAOYSA-N 200.625 1.839 0 40 BDAB Cc1ccc(/C=C/C(=O)NCCO)cc1 2034335 DXLMBMLNCBBQGB-VOTSOKGWSA-N 205.257 1.117 0 40 BDAB O=C(O)COCC(=O)Nc1ccc2c(c1)CCC2 4400129 BNAQHFYNXZSATQ-UHFFFAOYSA-N 249.266 1.215 0 40 BDAB O=C1N(Cc2ccncc2)CC[C@@]12CCCNC2 59711663 CIMSLEQCPCLVPW-CQSZACIVSA-N 245.326 1.184 0 40 BDAB CN(C)CC(=O)Nc1ccc(Cl)c(N)c1 8732426 VJLLDENLRNEMDA-UHFFFAOYSA-N 227.695 1.422 0 40 BDAB CCN(CC(=O)O)[C@H]1CC[C@H](N(C)C)CC1 100177721 CLXOCZUNMRRRHZ-PHIMTYICSA-N 228.336 1.266 0 40 BDAB Cc1cc2c(cc1C(=O)O)OCCCO2 101186450 OWOBDXFZSBXLDN-UHFFFAOYSA-N 208.213 1.855 0 40 BDAB CC(C)/N=c1\ccccn1C(=O)c1cnsn1 101903811 PQCOMJQXMLLRDO-JLHYYAGUSA-N 248.311 1.337 0 40 BDAB Cc1cc(CN(C)C(=O)NCc2ccoc2)no1 47088309 NUFAEGFJQANENU-UHFFFAOYSA-N 249.270 1.918 0 40 BDAB O=C1O[C@@H]2C=CC=CC2=C[C@H]1C(=O)C(F)(F)F 100502995 HOESXULNIOQUOK-JGVFFNPUSA-N 244.168 1.712 0 40 BDAB COC(=O)[C@@H]1CCc2sccc2C1=O 33816617 IRXRNQUMRJNRMZ-SSDOTTSWSA-N 210.254 1.666 0 40 BDAB in-vitro Cc1ccc(CNC(=O)c2ccco2)n1C 25467117 ZECOSCUWKDNJIM-UHFFFAOYSA-N 218.256 1.857 0 40 BDAB CCNC(=O)C(=O)Nc1cccc(Cl)c1C 3160661 AIKOZCNDEKQQMQ-UHFFFAOYSA-N 240.690 1.723 0 40 BDAB CCOC(=O)C(=O)Nc1cc(F)ccc1F 37714001 PGFGBKSAXXDQCF-UHFFFAOYSA-N 229.182 1.466 0 40 BDAB C[C@@H]1CCCN(C(=O)CN2CCSCC2)C1 47986947 CSBGWOOPTZDRHW-LLVKDONJSA-N 242.388 1.294 0 40 BDAB N[C@@H](c1ccccn1)[C@@H](N)c1ccccn1 22870464 KXJOBYBKMFVPFJ-RYUDHWBXSA-N 214.272 1.176 0 40 BDAB CCn1nc(C)cc1[C@@H]1CCCN1CCN 22763055 OOAJODVDOMKPIL-NSHDSACASA-N 222.336 1.307 0 40 BDAB Cn1ncc(Cl)c1-c1nnc(N)s1 408717515 DWWDFJJLRWRZIT-UHFFFAOYSA-N 215.669 1.174 0 40 BDAB Cc1ccc(CNC(=O)[C@@H]2COCCO2)s1 49071650 BIVRCJSNPGSLNM-JTQLQIEISA-N 241.312 1.088 0 40 BDAB Cn1ccnc1COC(=O)C1=COCCC1 91108062 WGCZWWYJVRFSML-UHFFFAOYSA-N 222.244 1.158 0 40 BDAB Nc1nnc(-c2cnn(CC(F)(F)F)c2)s1 408717737 QXDMWBPJKNZJMG-UHFFFAOYSA-N 249.221 1.546 0 40 BDAB O=C(N[C@@H]1CCc2nccn2C1)c1ccsc1 65463146 RUWCLKAJVUVKIO-SNVBAGLBSA-N 247.323 1.689 0 40 BDAB Cc1ccc(N2C[S@@](=O)CC2=O)cc1 4642427 NMEGSBFDYNPYMM-CQSZACIVSA-N 209.270 1.048 0 40 BDAB CCCCCC(=O)NC1=NCCS1 4679167 NANQZUHJMBGMKA-UHFFFAOYSA-N 200.307 1.786 0 40 BDAB CN(C)C(=S)c1ccc2c(c1)OCO2 4672101 AADYEFPKZQWOIT-UHFFFAOYSA-N 209.270 1.652 0 40 BDAB Cc1cnn(C[C@H](C)NCc2nccn2C)c1 69511856 NZRPGTPZDOTSCY-NSHDSACASA-N 233.319 1.103 0 40 BDAB Cc1ccccc1C(=O)NCC(=O)NC(C)C 17301050 ZZQXVBSCXATSSW-UHFFFAOYSA-N 234.299 1.249 0 40 BDAB CCc1cccc(NC(=O)CCn2ccnn2)c1 24837007 RXFRMQCWYPPDAH-UHFFFAOYSA-N 244.298 1.869 0 40 BDAB O=C(NCc1ccccc1)c1cncc(O)c1 82305248 QMJUBDSQTVEISH-UHFFFAOYSA-N 228.251 1.717 0 40 BDAB CCCCNC(=O)[C@H]1CC[C@@H](C)N(C(C)=O)C1 72028943 HOLNRCTZRZNIKV-PWSUYJOCSA-N 240.347 1.550 0 40 BDAB C1CCN(C[C@H]2CCCN2CC2CC2)C1 89819091 ZXMDIOSEGSHUES-CYBMUJFWSA-N 208.349 1.957 0 40 BDAB CC1(C)OC[C@H](COC(=O)C2=CCCC2)O1 89919727 WXMDTUFMGBZEJU-JTQLQIEISA-N 226.272 1.791 0 40 BDAB COC(=O)C[C@@H]1CSCCN1CC=C(C)C 89914122 AMYRDBHCSHSKHK-LLVKDONJSA-N 243.372 1.933 0 40 BDAB CNc1ccc(-c2cncc(F)c2)nn1 84027245 PWCREMJBODODMS-UHFFFAOYSA-N 204.208 1.719 0 40 BDAB in-vitro Cc1ccc([C@H]2NC(=O)NC2=O)cc1F 75772358 RMLYWMPXXDZENW-MRVPVSSYSA-N 208.192 1.015 0 40 BDAB in-vitro C/C=C/C=C/C(=O)NCc1ccc(C(=O)O)o1 94554630 NCCJOCSSYONADY-MQQKCMAXSA-N 235.239 1.726 0 40 BDAB Cn1c(Cl)cnc1[C@@H](O)C(F)(F)F 9517210 CEWITLLRZXZVFH-SCSAIBSYSA-N 214.574 1.669 0 40 BDAB CCn1ccnc1CN[C@H](C)[C@H](C)n1cccn1 71882022 UHVYLMDTSSZQQK-NEPJUHHUSA-N 247.346 1.839 0 40 BDAB Cc1ccoc1C(=O)OC[C@H]1COC(C)(C)O1 97032128 KDLWFVJLXDXBOE-VIFPVBQESA-N 240.255 1.896 0 40 BDAB c1ccc(N2CCN(Cc3ccno3)CC2)cc1 78309087 FPWGKQRTTVEDHL-UHFFFAOYSA-N 243.310 1.997 0 40 BDAB O=C(NC[C@H]1CCC[C@@H]1O)Nc1ccccn1 72304780 GTKAPXCEXXTIBC-ZJUUUORDSA-N 235.287 1.364 0 40 BDAB COC(=O)NCCC(=O)N(C)[C@@H](C)CC(C)C 84456933 VZOCPNAZVVUPGX-JTQLQIEISA-N 244.335 1.626 0 40 BDAB CCOC(=O)[C@H](C)CNC(=O)N(CC)C(C)C 95986253 QFRCZTQUPKOWNR-SNVBAGLBSA-N 244.335 1.626 0 40 BDAB CCS(=O)(=O)C1(Br)CCC1 217750887 JVMARCJQIMIJHX-UHFFFAOYSA-N 227.123 1.696 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@@H]1C 123798793 RQWZKMWZZVGNCL-RNSXUZJQSA-N 213.277 1.402 0 40 BDAB CCCCCCNC(=O)C(=O)N[C@@H](C)CC 409260351 PDTCEVSILPTZLP-JTQLQIEISA-N 228.336 1.598 0 40 BDAB COc1ccc(-c2n[nH]c(C)n2)cc1OC 36960835 IISPZAHYTLTHRA-UHFFFAOYSA-N 219.244 1.797 0 40 BDAB CC(C)N1CCc2ncnc(Cl)c2C1 72221037 QOYUTSSEVNMVDC-UHFFFAOYSA-N 211.696 1.897 0 40 BDAB COc1ccccc1C1=C(O)COC1=O 217081266 DAKPSZZYZLYLSD-UHFFFAOYSA-N 206.197 1.521 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NC[C@@H]1COc2ccccc2O1 31038553 JQUMIPASMNSTDB-MXWKQRLJSA-N 247.294 1.599 0 40 BDAB Cc1cc2c(c(=O)[nH]1)O[C@H]([C@@H](O)CC(C)C)O2 31161384 OWGDONWQBHBJKL-QPUJVOFHSA-N 239.271 1.188 0 40 BDAB biogenic,in-vitro CC1(C)[C@H](N2CCCCC2)CS1(=O)=O 31717074 GYEGSHCPDNPGLU-SECBINFHSA-N 217.334 1.048 0 40 BDAB CN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1 74035288 NSQXKHFRWPYZGY-WDEREUQCSA-N 223.247 1.556 0 40 BDAB CC(C)N1CCC[C@H](c2cc(O)nc(N)n2)C1 72356958 BIMVLZNNAPAPBS-VIFPVBQESA-N 236.319 1.352 0 40 BDAB Cc1cc(C)cc(NC(=O)N[C@H]2CNC(=O)C2)c1 75158311 JKZRABRNRRQYIK-LLVKDONJSA-N 247.298 1.313 0 40 BDAB Cc1ccc2c(c1)nc(CCCO)n2C 71744977 WMGVSXPNLBEVJB-UHFFFAOYSA-N 204.273 1.807 0 40 BDAB O[C@@H]1COC[C@H]1Oc1ccc(Cl)cc1 687955648 QTMIOGRZAOZECU-NXEZZACHSA-N 214.648 1.479 0 40 BDAB O=c1c2ccccc2cnn1C[C@@H]1CCCNC1 43472102 AEJYFOQCAALOLE-LLVKDONJSA-N 243.310 1.396 0 40 BDAB C[C@H](Cc1cccs1)C(=O)N1CC[C@H](O)C1 85381358 NSNYNRRNQMTYDA-ZJUUUORDSA-N 239.340 1.520 0 40 BDAB Cn1ccnc1CNC(=O)C1CCCCC1 41533609 PFDXHLIPHHIZDC-UHFFFAOYSA-N 221.304 1.617 0 40 BDAB CS(=O)(=O)c1cccc(C2(N)CC2)c1 82953457 DATFAARBHUEFPN-UHFFFAOYSA-N 211.286 1.038 0 40 BDAB Cc1nc2cc(Cl)c(C(N)=O)cc2nc1C 225732395 XMMUXCUIQQLEAC-UHFFFAOYSA-N 235.674 1.999 0 40 BDAB Brc1cccc([C@H]2CCNC2)n1 44121867 HBVGYHNKCKMQOQ-ZETCQYMHSA-N 227.105 1.921 0 40 BDAB NCc1cn(Cc2cc(F)ccc2F)cn1 236231021 JDDOAAOFCCWVTC-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB Cc1oncc1C(=O)NCc1ccsc1 90614316 HAYCAFPGXTUYCJ-UHFFFAOYSA-N 222.269 1.975 0 40 BDAB CCS(=O)(=O)[C@@](C)(Cl)C(=O)C(C)(C)C 96518376 CQZJQTYFDOKLOX-SECBINFHSA-N 240.752 1.991 0 40 BDAB COc1ccc(COC[C@@H](O)CN)cc1Cl 95096280 RQUWCFCXVGUHMO-VIFPVBQESA-N 245.706 1.185 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2cccnc2)n1 95534725 ZGGIALRZKSIUOT-SECBINFHSA-N 217.276 1.523 0 40 BDAB O=c1[nH]c2c(cc1Br)COCC2 96510595 PLJCWUUPOUNAQQ-UHFFFAOYSA-N 230.061 1.210 0 40 BDAB CCCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2 96058564 WMYLYQHXBKWJIV-MNOVXSKESA-N 225.336 1.322 0 40 BDAB Cc1cc(CN2CC[C@H]3C[C@@H](C)O[C@@H]3C2)no1 96100135 YOSCCNPKSOEWCJ-SUZMYJTESA-N 236.315 1.982 0 40 BDAB COCCN(CC(C)C)c1cc(C)ncn1 96483170 CHHLKUWMFGZURY-UHFFFAOYSA-N 223.320 1.894 0 40 BDAB Cc1cnn(CCF)c1NCc1cnn(C)c1 256049992 CEJPJWFIZLEZOB-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB [O-][n+]1cccc2c1C[C@@H]1CCCO[C@@H]1O2 252492939 MYAAVYCRRUEWIH-GZMMTYOYSA-N 207.229 1.008 0 40 BDAB CCOCCN1CC[C@H](c2[nH]ncc2C)C1 257237447 HGMPXACIERJKDQ-NSHDSACASA-N 223.320 1.544 0 40 BDAB CCCC(=O)Nc1c(C)nc(N(C)C)nc1C 96098506 KYVGMNKBVHMTKW-UHFFFAOYSA-N 236.319 1.898 0 40 BDAB O[C@H]1C[C@@H](C(F)(F)F)CC2(C1)OCCO2 575421758 BAVLZQAMORLKIE-RQJHMYQMSA-N 226.194 1.453 0 40 BDAB Cc1noc([C@@H](C)Sc2ncn[nH]2)n1 43848856 YLAUNUPSJWTSJH-SCSAIBSYSA-N 211.250 1.349 0 40 BDAB Cn1cc([C@H]2CNCc3ccccc32)cn1 70632285 RUWKXGUCKGZSOA-CYBMUJFWSA-N 213.284 1.655 0 40 BDAB COCCN1CCC[C@@H]1c1ccnc(C)n1 72381561 WLJSFOMKNTYDTC-GFCCVEGCSA-N 221.304 1.568 0 40 BDAB Cc1cccc(CN2CCC[C@H](O)C2)n1 80121023 DRMMIDLVNJQEEW-LBPRGKRZSA-N 206.289 1.347 0 40 BDAB COCCC1(CNC(=O)Nc2ncco2)CC1 97377943 ODIRCJSKPVKDFM-UHFFFAOYSA-N 239.275 1.613 0 40 BDAB COc1ccnc(NCCc2ccc[nH]2)n1 95985529 YBPQIDYZSMVTMX-UHFFFAOYSA-N 218.260 1.468 0 40 BDAB CC(=O)Nc1ncccc1Br 334533 WTMIXVYAZYQKCK-UHFFFAOYSA-N 215.050 1.803 0 40 BDAB in-vitro Cc1cccc(C)c1NC(=O)CN(C)C 5782474 OAEQFELYEXDQSI-UHFFFAOYSA-N 206.289 1.804 0 40 BDAB Cc1cc([C@H]2CCCN2CCC(=O)O)n(C)n1 12398748 PDQDVGNNTRCPDT-SNVBAGLBSA-N 237.303 1.340 0 40 BDAB Cc1cc(CSCCC(=O)O)n(C)n1 12398838 UJJJQKXUPJPAQN-UHFFFAOYSA-N 214.290 1.436 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 13171224 JENQAOIBEHEDHI-MNOVXSKESA-N 237.299 1.666 0 40 BDAB COc1ccc(C(=O)Oc2ccc[nH]c2=O)cc1 13597762 NCRUAUCUBRNXGY-UHFFFAOYSA-N 245.234 1.603 0 40 BDAB COC(=O)c1ccccc1NC(=S)N(C)C 13659003 YBYIKTCDLZXUAK-UHFFFAOYSA-N 238.312 1.732 0 40 BDAB CCOC(=O)/C=C/C(OCC)OCC 16032383 KVCGYYRCFAZDCV-BQYQJAHWSA-N 202.250 1.505 0 40 BDAB NCc1ccccc1NC(=O)C(F)(F)F 16449568 IEEGGJKOCSUQOY-UHFFFAOYSA-N 218.178 1.646 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1 19473279 UGNDVMGUDTUVJF-GXTWGEPZSA-N 246.354 1.957 0 40 BDAB O=C(c1ccco1)N1CCc2oncc2C1 168223658 GDLKHBIWIQDYHB-UHFFFAOYSA-N 218.212 1.466 0 40 BDAB Cc1[nH]ncc1-c1cncc(C[C@@H]2CCNC2)n1 205694082 UQWOZVVFXXNAJW-JTQLQIEISA-N 243.314 1.327 0 40 BDAB COC(=O)c1ccc([N+](=O)[O-])c(F)c1C 396114281 FLXBQNQUQCHDOG-UHFFFAOYSA-N 213.164 1.829 0 40 BDAB C[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12 53166 VKMXVOKRYFRRQV-WKEGUHRASA-N 228.317 1.007 0 40 BDAB CCCn1nccc1C(=O)NC[C@@H]1CCCO1 28222436 NIKKCYYANDMTHL-JTQLQIEISA-N 237.303 1.202 0 40 BDAB C[C@H]1c2ccccc2CN1[C@H]1CCCNC1=O 336554111 VIEKFMUAGJFMQM-GWCFXTLKSA-N 230.311 1.842 0 40 BDAB Cc1ccccc1NC(=O)CSC(N)=O 69645 AGIYBDIJVLUNFI-UHFFFAOYSA-N 224.285 1.745 0 40 BDAB in-vivo COC(=O)c1ccc(CSc2ncn[nH]2)cc1 7603767 JAEIBDBZARXPOH-UHFFFAOYSA-N 249.295 1.884 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1cccs1 40522601 VQFADWFOZXFCBP-SECBINFHSA-N 235.312 1.763 0 40 BDAB CC(C)[C@@](C)(O)CNC(=O)Nc1ccccn1 75137511 RGUHAIWDKXVWBX-LBPRGKRZSA-N 237.303 1.610 0 40 BDAB COC(=O)[C@@H]1CCCN1C(=O)C1CCCC1 32218286 PFPDRZJMUMESFL-JTQLQIEISA-N 225.288 1.341 0 40 BDAB Cc1nn(CC(F)(F)F)c(C)c1C(=O)O 20348905 ADJINVHVZLLKDO-UHFFFAOYSA-N 222.166 1.760 0 40 BDAB Cn1nccc1CNc1ccccc1CO 37134044 GBEDAOZSJADIMC-UHFFFAOYSA-N 217.272 1.525 0 40 BDAB CC(=O)N[C@@H](C(=O)Nc1ccc(C)cn1)C(C)C 21877144 QORQVSPHCDXCDE-GFCCVEGCSA-N 249.314 1.489 0 40 BDAB C[C@@H]1CCCCN1CCNC(=O)C1CCC1 46858865 MNDVIILYJAYKCD-LLVKDONJSA-N 224.348 1.777 0 40 BDAB CCc1cnc(N2CCC(CO)CC2)nc1 115242333 RAKODUKNXONDIT-UHFFFAOYSA-N 221.304 1.248 0 40 BDAB CCc1ccc([C@@H]2[C@H](C(=O)O)CC(=O)N2C)cc1 57956243 BXELZOKBJRIZON-DGCLKSJQSA-N 247.294 1.853 0 40 BDAB CN(C)C(=O)[C@H](CN)Cc1ccc(F)cc1 50304574 JYZWVOVXGVVHCJ-JTQLQIEISA-N 224.279 1.031 0 40 BDAB CONC(=O)/C=C/c1ccc2c(c1)OCO2 34521120 DZQOXGAGZKCVIR-HWKANZROSA-N 221.212 1.106 0 40 BDAB Nc1cc2[nH]c(=O)[nH]c2cc1Br 3286544 NWPYFCGHXZCCIN-UHFFFAOYSA-N 228.049 1.201 0 40 BDAB CC[C@H]1CCCN(C(=O)CN(C)C(=O)OC)C1 48133228 OLSGXAWDCVIWRX-JTQLQIEISA-N 242.319 1.333 0 40 BDAB CCC[C@@](C)(NC(=O)c1ccoc1)C(=O)O 36337487 PXESCESKERVOKN-LLVKDONJSA-N 225.244 1.653 0 40 BDAB O=C1[C@@H]2CCCN2C(=O)N1Cc1ccccc1 36393345 BTCMICVLQKKEDH-NSHDSACASA-N 230.267 1.613 0 40 BDAB NC(=O)[C@H]1COc2ccc(Cl)cc2C1 12976577 YHMNUKNIJDGFEO-SSDOTTSWSA-N 211.648 1.376 0 40 BDAB CC(=O)N[C@@H](C(=O)N1CCC[C@H](C)C1)C(C)C 12972035 IMVNZLYCNWKKJM-CMPLNLGQSA-N 240.347 1.406 0 40 BDAB COC(=O)c1ccc2c(c1)CC[C@@]21COCCN1 306145876 UKPNFGHPXLCSGG-CQSZACIVSA-N 247.294 1.235 0 40 BDAB CC1(C)N=C(c2ccc(Cl)cc2)C(=O)N1 4437171 RHNCAHPBAKEEPE-UHFFFAOYSA-N 222.675 1.995 0 40 BDAB CNC(=O)CN1CC[C@H](c2ccccc2F)C1 69771922 JXWSXWZZKYIELE-JTQLQIEISA-N 236.290 1.361 0 40 BDAB O[C@H]1CCCN(C[C@@H](O)c2ccccc2)C1 6603231 UXDSNEZYZXMQEY-QWHCGFSZSA-N 221.300 1.177 0 40 BDAB COC[C@H](C)NC(=O)Cc1ccc(OC)cc1 5671503 NMNGFQWJLZQMGN-JTQLQIEISA-N 237.299 1.389 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1nccs1 18136411 YZAZRTPOFWTHDJ-KZVJFYERSA-N 246.291 1.455 0 40 BDAB CO[C@@H]1c2ccccc2C(=O)N1CCN(C)C 9679550 RLYMPIRTLWFXPA-CYBMUJFWSA-N 234.299 1.349 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1CC=CCC1 19438169 PJUQXOAKQPTOKA-GHMZBOCLSA-N 237.299 1.808 0 40 BDAB C[C@H]1C[C@H]1NC(=O)CSCc1cccnc1 72094963 IPOLUDFKNYMXRJ-GXSJLCMTSA-N 236.340 1.839 0 40 BDAB c1ccc(-c2nnc([C@H]3COCCN3)o2)cc1 76137130 NQDXKSMJBUVSBJ-SNVBAGLBSA-N 231.255 1.398 0 40 BDAB COCCCNC(=O)Cc1cccc(F)c1 19934878 ZQCYKGDSDDNYEQ-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB C1CNC[C@H](COC[C@@H]2CCCNC2)C1 72233181 YROWJYRDJMZVJW-VXGBXAGGSA-N 212.337 1.002 0 40 BDAB O=S(=O)(Cc1nccs1)C[C@H]1CCCO1 97020368 LWWIEBZQBULDGO-MRVPVSSYSA-N 247.341 1.237 0 40 BDAB C[C@@H](O)CCN(C)c1cncc(Cl)n1 78418388 QDADMTKAROTBRW-SSDOTTSWSA-N 215.684 1.337 0 40 BDAB COC[C@H](Nc1ccc(OC)nc1)C1CC1 87476774 JIQQZTYRYGWYDD-NSHDSACASA-N 222.288 1.927 0 40 BDAB Cc1cccc(NC(=O)NCc2ccnn2C)n1 97142665 UPKBZMRHPOMANN-UHFFFAOYSA-N 245.286 1.445 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CCCC[C@H]2C1 98020260 PRQUBHIQXISGFM-TXEJJXNPSA-N 246.310 1.637 0 40 BDAB COC[C@H](C)NC(=O)Nc1ccnc(C)c1 95981943 OYXYPFYAQDHRNG-VIFPVBQESA-N 223.276 1.546 0 40 BDAB c1nc2c(c(-c3ccsc3)n1)CCNCC2 306138944 SLIAQIIDGVFJJP-UHFFFAOYSA-N 231.324 1.893 0 40 BDAB COCCNC(=O)N[C@H](C)Cc1ccco1 38677274 JZSYQTYCYCOTMR-SECBINFHSA-N 226.276 1.156 0 40 BDAB CCOC(=O)[C@H]1C[C@H](O)c2ccccc2O1 503851014 CIPIWXNIUAXRBO-GXSJLCMTSA-N 222.240 1.434 0 40 BDAB in-vitro NC[C@@H](N)c1cccc(Br)c1 35677128 SWWWAQPDPMNNLH-MRVPVSSYSA-N 215.094 1.408 0 40 BDAB CC1=C(CCCC[C@H](O)[C@H](C)O)COC1=O 31165446 HNNQILZBIHECCU-ONGXEEELSA-N 228.288 1.162 0 40 BDAB biogenic,in-vitro COC(=O)[C@H]1CC[C@](C)(C(C)(C)O)OC1(C)C 3845852 OHUHEQCNAGNRAL-NOZJJQNGSA-N 244.331 1.894 0 40 BDAB biogenic CN(C)c1ncc(NC(=O)c2cccs2)cn1 75161713 GQMWHNZJJKAWBJ-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB COc1cccc([C@H]2C[C@H]2CO)c1OC 70453268 MBOYJPZDIKHDHY-WPRPVWTQSA-N 208.257 1.800 0 40 BDAB CC1(C)C[C@@]2(CCCN(CCN)C2)CCO1 38193805 YIECCTMCXLWQKT-CYBMUJFWSA-N 226.364 1.616 0 40 BDAB biogenic CCOC(=O)[C@@H](CN)C(C)(C)N(CC)CC 72210407 IUKPPKDNBJULLZ-SNVBAGLBSA-N 230.352 1.245 0 40 BDAB COCc1nc(O)cc([C@H]2CCCN2C)n1 72209946 WSELIIAPSQNLNG-SECBINFHSA-N 223.276 1.095 0 40 BDAB Cn1nc(N)cc1C(=O)Nc1ccc(F)cc1 72338200 OLQXGEWTUKPCLL-UHFFFAOYSA-N 234.234 1.394 0 40 BDAB CN(C)c1ncccc1N(C)C(=O)C1CC1 75106196 FICBKCUWJCPOHR-UHFFFAOYSA-N 219.288 1.520 0 40 BDAB Cc1cccc(-c2[nH]nnc2C(=O)O)c1 75127762 DNMVYTMLGXYKFL-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB OCCc1ccc(N2CCCCC2)nc1 72225461 APMZOFDAEDZUJJ-UHFFFAOYSA-N 206.289 1.607 0 40 BDAB O=C(O)[C@@H]1CCn2c(nc3ccccc32)C1 49455198 LRFTVNCRACYRDG-MRVPVSSYSA-N 216.240 1.683 0 40 BDAB CN(CCCCCN)CCc1ccccn1 49580634 QTVKPRWMKKDLMC-UHFFFAOYSA-N 221.348 1.685 0 40 BDAB C1COC[C@H](CNC[C@H]2CCCOC2)C1 82581109 JPJAMCKGFKLNLO-TXEJJXNPSA-N 213.321 1.429 0 40 BDAB COC(=O)[C@@]12C[C@@H]1C(=O)c1ccccc1O2 85392914 STIRRQJFADLRRK-PRHODGIISA-N 218.208 1.193 0 40 BDAB O=C(NC1CC1)N[C@@H](C(=O)O)c1ccccc1 40528915 WRVJRYBZXIWNKR-SNVBAGLBSA-N 234.255 1.274 0 40 BDAB CC1CC(CN)([C@@H](O)c2ccccn2)C1 85396219 ZAJDFJGLZSJTGR-ZYXZCXLHSA-N 206.289 1.490 0 40 BDAB Cc1ccc(Cl)cc1NC(=O)CNC(N)=O 40459955 IJMDNZKBJMLHBS-UHFFFAOYSA-N 241.678 1.255 0 40 BDAB COCCc1noc([C@H](N)CCSC)n1 42436202 DVZZXBSNBJGDLJ-SSDOTTSWSA-N 231.321 1.011 0 40 BDAB O=C(NC1CCCCC1)OC[C@@H]1CCCN1 86229962 MJTQAKWQSBCIFP-NSHDSACASA-N 226.320 1.797 0 40 BDAB COc1cccc(Cc2cc(C)n[nH]c2=O)c1 144791691 FVOAIOODWFPWPQ-UHFFFAOYSA-N 230.267 1.678 0 40 BDAB Cn1cc(N)c(O[C@H]2CC[C@H]3C=CC=C[C@@H]32)n1 95836650 MILYOLUIEFOGPH-SCVCMEIPSA-N 231.299 1.902 0 40 BDAB Cc1ccc(Cn2cnc(CO)c2)cc1 235882819 NSSRAVZDCYXABV-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB CCN(CC)C(=O)[C@H]1CCC2(CCNCC2)O1 96268902 MPASYVLGODHYGF-LLVKDONJSA-N 240.347 1.156 0 40 BDAB Cc1ccc(CN[C@@H]2CCCNC2)cc1 95067835 RGCSVCJROHGGOU-CYBMUJFWSA-N 204.317 1.837 0 40 BDAB Cc1nc(Cn2ccc([C@@H](C)O)n2)oc1C 97377610 NBUMTJPYNGKNOF-MRVPVSSYSA-N 221.260 1.590 0 40 BDAB O=C(O)c1cccc2c1C(=O)NC1(CCCC1)N2 90661420 YCINOAOMXDXROE-UHFFFAOYSA-N 246.266 1.810 0 40 BDAB COc1nc(C(F)(F)F)cc2c1CCNC2 90555667 JGYNDJDEWPSXGJ-UHFFFAOYSA-N 232.205 1.755 0 40 BDAB C[C@H](N)CN1CCN(C2CCCCC2)CC1 96523920 IBJRJHHMBZHDJN-LBPRGKRZSA-N 225.380 1.284 0 40 BDAB CC[C@](Cl)([C@@H](O)C1CC1)S(=O)(=O)CC 96520797 RNKOAFDEVCYCIJ-DTWKUNHWSA-N 240.752 1.537 0 40 BDAB CC(=O)c1c(Cl)nc(N)nc1Cl 95761103 MNIRHXPEAFXWSX-UHFFFAOYSA-N 206.032 1.568 0 40 BDAB CC(C)(C)OC(=O)NC(C)(C)C(N)=S 34494243 OHARRIXSDMDZLG-UHFFFAOYSA-N 218.322 1.576 0 40 BDAB in-vitro CC(=O)NCCOc1ccc(F)cc1Cl 242892270 GMSLZPAANVBACK-UHFFFAOYSA-N 231.654 1.994 0 40 BDAB Cc1ncccc1CNC(=O)NC[C@H]1CCCO1 624149479 JTWZWKCYNHGUDM-GFCCVEGCSA-N 249.314 1.368 0 40 BDAB CCc1ccccc1C(=O)COC(C)=O 382677545 YVGJOSNSESZYHU-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB Cn1cc(NC(=O)Nc2cccnc2)cn1 48083783 CTESBHOJVZTXDB-UHFFFAOYSA-N 217.232 1.459 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCN[C@H](C)C2)c1 88058976 AVUAMDISNJCGIG-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB O=C(O)c1cnc2ncc(C(F)(F)F)cn12 95757770 XPYCIMMPWLMKSB-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB CNC(=O)[C@H]1Cc2ccccc2N1C(=O)C1CC1 10255840 JUACKSZISNOXBV-GFCCVEGCSA-N 244.294 1.100 0 40 BDAB NC(=O)[C@@H](N)Cc1ccc2ccccc2c1 34579977 UEPVRXHCXLQOOY-LBPRGKRZSA-N 214.268 1.195 0 40 BDAB CN1CCCc2nc3ccccc3n2C1 13215950 XGDPLSSDVRDCJC-UHFFFAOYSA-N 201.273 1.872 0 40 BDAB COCCN1CC[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C 15305686 IJRVCTCXVNZQPX-JBLDHEPKSA-N 229.320 1.295 0 40 BDAB C[C@@H](O)CN(C)C(=S)NCc1ccccc1 16576403 SJTGQIWYCAIPDP-SNVBAGLBSA-N 238.356 1.374 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1Cc1ccco1 18087231 FKTUVJLXWJRWPY-QCMRWSPLSA-N 243.262 1.587 0 40 BDAB COCCNc1ccc(C(N)=S)cc1 19866563 GQZPQQVUQNMSLH-UHFFFAOYSA-N 210.302 1.379 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CCNC[C@H]1F 205849397 YFIXLOOYHRDQJF-DTWKUNHWSA-N 232.299 1.459 0 40 BDAB Cc1cnn(-c2ncnc3cc(C)[nH]c23)c1 1775995071 ZJZWXRPUXQQCKP-UHFFFAOYSA-N 213.244 1.760 0 40 BDAB CN(C)C(=O)c1cccc(-n2cccn2)c1 116722494 BILNDPDBOZDDIK-UHFFFAOYSA-N 215.256 1.574 0 40 BDAB CCOC(=O)C(=O)c1cccc(C(=O)OC)c1 575362530 UWOHUDFHRMZPLG-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB Cc1nc(Cn2nc3c(cc2=O)CCC3)cs1 585385351 YPBFLDOWTIPKMC-UHFFFAOYSA-N 247.323 1.545 0 40 BDAB CN(c1ncnc2ccccc12)[C@H]1CC[C@@H]1O 585297391 CHORBIWFTPOSNE-RYUDHWBXSA-N 229.283 1.589 0 40 BDAB O=c1[nH]cnc2c1sc1ncccc12 171810 XVEUJPQIDXXNFD-UHFFFAOYSA-N 203.226 1.533 0 40 BDAB in-vitro CC1(C)OC(=O)C[C@@H]1C(=O)Nc1ccccc1 520829 ZYKOBPVQPYYISF-SNVBAGLBSA-N 233.267 1.967 0 40 BDAB COCn1ncnc1C(=O)c1ccccc1 1566243 XFEKHZYJUUYXQQ-UHFFFAOYSA-N 217.228 1.113 0 40 BDAB Cc1nc2cc([C@@H]3CCCN3)nn2c(O)c1C 100227246 OPOZELUHKXTEIK-VIFPVBQESA-N 232.287 1.476 0 40 BDAB CON(C)C(=O)c1cc2cc(F)ccc2[nH]1 32779849 WAWIUNOHFRYTGL-UHFFFAOYSA-N 222.219 1.940 0 40 BDAB CN(C)CCCOc1ccc(C(=O)O)cc1 8731591 OSAILXXRVNCZRO-UHFFFAOYSA-N 223.272 1.715 0 40 BDAB COC(=O)[C@@H]1NC(=O)[C@@]2(C)CC[C@H]1C2(C)C 109275182 MSBDSSNIFTVKTO-DNSOKLHBSA-N 225.288 1.100 0 40 BDAB CC(=O)c1ccc(N2CCCS2(=O)=O)cc1 41281960 NKRLTCMXHBFMHR-UHFFFAOYSA-N 239.296 1.429 0 40 BDAB Cc1ccc(-n2cc(C(=O)N(C)C)nn2)cc1 32924443 KRJUNVFTPCHCKQ-UHFFFAOYSA-N 230.271 1.278 0 40 BDAB Cc1cc(C)n2nc(C(=O)NC(C)(C)C)nc2n1 2626217 UWAMDYJHLHFNIW-UHFFFAOYSA-N 247.302 1.269 0 40 BDAB CCCN1C(=O)/C(=C\c2cccnc2)NC1=S 9379220 UOLSXCBUTHBBRD-JXMROGBWSA-N 247.323 1.549 0 40 BDAB CC(C)Oc1ccc([C@H](CN)CC(N)=O)cc1 518357 FECWMCGBKDFAHF-NSHDSACASA-N 236.315 1.392 0 40 BDAB biogenic Cc1ccc(/N=c2/cc(C)[nH]c3ncnn23)cc1 102930003 QNFFHXIUWANTBD-ATVHPVEESA-N 239.282 1.907 0 40 BDAB Cc1nn(C)cc1C(=O)c1ccccc1O 2787658 NNVIJTOAQIQCDS-UHFFFAOYSA-N 216.240 1.665 0 40 BDAB COc1c(Br)cc(C)cc1C(N)=O 57339178 OMAGURSWLCEWNA-UHFFFAOYSA-N 244.088 1.865 0 40 BDAB COCCc1nc(-c2ccc(C(=O)O)cc2)no1 53732291 ZSLGUWSNHVRQKY-UHFFFAOYSA-N 248.238 1.624 0 40 BDAB COC(=O)[C@@H](C(C)=O)C(=O)c1ccc(F)cc1 100232648 FVSKWULORMNCHA-JTQLQIEISA-N 238.214 1.387 0 40 BDAB C[C@H](CN)c1nc(-c2ccccc2)no1 54334574 MMIYTFPGFUKMNS-MRVPVSSYSA-N 203.245 1.799 0 40 BDAB in-vitro Nc1cc(F)ccc1OCCN1CCCC1 12395391 KNQIIYCMJJNKCY-UHFFFAOYSA-N 224.279 1.883 0 40 BDAB CC(C)(C)OC(=O)N1CCC(O)(CCO)CC1 113365336 DXUFJDVFJIEMIP-UHFFFAOYSA-N 245.319 1.131 0 40 BDAB C1CNC[C@H](CCN2CCSCC2)C1 51919387 CLVAGTFKDIPMEP-NSHDSACASA-N 214.378 1.425 0 40 BDAB NC(=O)CN(CC1CCC1)c1ccccc1 75105929 CYVSSKOHOQJMOI-UHFFFAOYSA-N 218.300 1.778 0 40 BDAB COC(=O)c1ccc(C[C@@H]2CCNC2)cc1 35571900 OPTBFKIVQIBNRR-NSHDSACASA-N 219.284 1.625 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 3135732 UEDASXCDLXPBGQ-BDAKNGLRSA-N 249.222 1.044 0 40 BDAB Cc1cccc(NC(=O)CN2CCC[C@@H](O)C2)c1 47864868 OUGUOYQBOSPIQH-CYBMUJFWSA-N 248.326 1.390 0 40 BDAB O=C(NC1CC1)[C@H]1CCCN1Cc1ccccc1 58209395 CMFIUVYRZPAITL-CQSZACIVSA-N 244.338 1.930 0 40 BDAB C[C@H]1CN(Cn2ncn(C)c2=S)C[C@@H](C)O1 12601695 DQOCTRXQVYPZTB-DTORHVGOSA-N 242.348 1.018 0 40 BDAB Cc1ccccc1NC(=O)c1ccc(=O)n(C)n1 3308561 CDHMMFZWSGXBBN-UHFFFAOYSA-N 243.266 1.341 0 40 BDAB COC(=O)c1c(C)[nH]c(C(=O)N2CCC2)c1C 12975310 BXDVQWAXTQVVMR-UHFFFAOYSA-N 236.271 1.264 0 40 BDAB CNC(=S)Nc1cccc(C(=O)OC)c1 13658020 HFTKNODXKCMXOH-UHFFFAOYSA-N 224.285 1.389 0 40 BDAB CCNC(=O)c1ccc(OC)cc1OC 5456568 GTDVGEUKPUCFAI-UHFFFAOYSA-N 209.245 1.454 0 40 BDAB C[C@@H]1CC(C)(C)C[C@H]1NC[C@H]1CN(C)CCO1 248837644 OFMIVYPOMNICHY-FRRDWIJNSA-N 240.391 1.731 0 40 BDAB Cc1ccc(CN(C)C(=O)[C@H](C)N)cc1 20264565 LMYFPMBEMRMJDQ-JTQLQIEISA-N 206.289 1.301 0 40 BDAB CCCCNC(=O)NC[C@H]1CCCO1 28225463 PRVHFFGMQNWAGW-SECBINFHSA-N 200.282 1.265 0 40 BDAB CSc1cccc(-n2nnc(C(=O)O)c2C)c1 16991788 KLMXNZKPUDKYPR-UHFFFAOYSA-N 249.295 1.996 0 40 BDAB COc1ccc2nc(C)nc(N[C@@H](C)CO)c2c1 91485288 SKEWEAWWEJGXEA-QMMMGPOBSA-N 247.298 1.740 0 40 BDAB CCc1ccc(S(=O)(=O)n2ccnc2)cc1 8599306 DNXRWQIVGXHIDI-UHFFFAOYSA-N 236.296 1.683 0 40 BDAB COc1cnc2ccccc2c1C(=O)O 84028201 ZEDCFLNCVWDQHW-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB in-vitro Nc1ccnn1Cc1cnn(-c2ccccc2)c1 19689400 NBYBFRKEXZXWEK-UHFFFAOYSA-N 239.282 1.699 0 40 BDAB in-vitro CC[C@@](C)(CC(=O)O)NC(=O)c1ncoc1C 97035675 OMHNGCFKXBFDTN-NSHDSACASA-N 240.259 1.356 0 40 BDAB C[C@H](C(=O)N1CC(CO)C1)c1ccccc1 97097963 CCCUGCQVPDWKEN-JTQLQIEISA-N 219.284 1.241 0 40 BDAB COC(=O)NCCC(=O)O[C@H](C)CC(C)C 84456980 GLFKVAWKDMIHBK-SECBINFHSA-N 231.292 1.710 0 40 BDAB COCCOC[C@H]1CCN(CC(F)F)C1 75952615 WIJKOHCDFKWPFK-VIFPVBQESA-N 223.263 1.236 0 40 BDAB O=C(c1cnccn1)N1CC[C@H]2CCCC[C@@H]21 95393444 SMZIESNGAOJOFT-PWSUYJOCSA-N 231.299 1.881 0 40 BDAB Cc1n[nH]c(=S)n1NCc1ccc(O)cc1 27028316 DUODUBOGJMEQBM-UHFFFAOYSA-N 236.300 1.698 0 40 BDAB COC(=O)Cn1nc(C)cc1C(F)F 408717119 VYAHUGIXTNUYKK-UHFFFAOYSA-N 204.176 1.302 0 40 BDAB CCCCCNC(=O)CN(C)CC(F)(F)F 79028619 WVHGSNOQUAWHPX-UHFFFAOYSA-N 240.269 1.787 0 40 BDAB COc1cc2c(cc1O)CCN(C)[C@H]2C 2005066 BQWXVEGUQMSXOH-QMMMGPOBSA-N 207.273 1.950 0 40 BDAB biogenic CN(C(=O)n1cc[n+](C)c1)C1CCCCC1 32628666 AGCLPKRUBVJAGG-UHFFFAOYSA-N 222.312 1.545 0 40 BDAB CNS(=O)(=O)c1cccc(Cl)c1C 32401678 DDFYEGUCIBLMBK-UHFFFAOYSA-N 219.693 1.557 0 40 BDAB COC(=O)[C@@H]1Cc2c(n(C)c3ccc(N)cc23)C1 217912420 MVXGWUIXWKPHEQ-MRVPVSSYSA-N 244.294 1.648 0 40 BDAB C1CCN([C@@]23CNC[C@@]24CCC[C@H]43)CC1 216531299 IWXSHYOAUPKULC-JHJVBQTASA-N 206.333 1.614 0 40 BDAB CNC(=S)Nc1cccc(/C=C/C(=O)O)c1 216928785 USHAYURIVWFFKW-AATRIKPKSA-N 236.296 1.701 0 40 BDAB O=C(O)[C@H]1CC[C@]2(C1)SCCC[S@@]2=O 217906217 HVLDNISSDAHJJI-CVXYPUPMSA-N 234.342 1.453 0 40 BDAB O=C(O)CC(CC(=O)O)[C@@H]1CCCSC1 77319454 YVDMFSZJTMUQKJ-SSDOTTSWSA-N 232.301 1.695 0 40 BDAB in-vitro CC(=O)Nc1ccc(Br)c(=O)[nH]1 44830562 KRSUCCLWLDMPOB-UHFFFAOYSA-N 231.049 1.096 0 40 BDAB CN(C)C(=O)Cn1cc(-c2ccc(F)cc2)cn1 85473095 UGAFMDIGTFDBIY-UHFFFAOYSA-N 247.273 1.777 0 40 BDAB COC(=O)c1ccc(NC(=O)c2cnco2)cc1 82334582 FWJQJEMSPMOOOZ-UHFFFAOYSA-N 246.222 1.714 0 40 BDAB CONC(=O)N1CC[C@H]2CC[C@@H](C1)N2C(C)C 195569932 PWZIBWHGWROENN-MNOVXSKESA-N 241.335 1.205 0 40 BDAB O=C(O)c1cc2cc(N3CCNCC3)ccc2o1 82048462 XSDYUFFJOJVGMF-UHFFFAOYSA-N 246.266 1.541 0 40 BDAB CO[C@H](Cc1cc(C)cc(C)c1)C(=O)O 225038066 URYICLSSRQVEII-LLVKDONJSA-N 208.257 1.946 0 40 BDAB CN(CCCF)C1CCC(CO)CC1 89924445 GTHKBDGFMJWYAC-UHFFFAOYSA-N 203.301 1.829 0 40 BDAB CCNC(=O)[C@H]1CC[C@H](CC(=O)OCC)CC1 514278307 GUUBSIHUXPCIFE-XYPYZODXSA-N 241.331 1.882 0 40 BDAB CCS(=O)(=O)[C@](C)(Cl)[C@H](O)C(C)(C)C 96520495 IOIWBKACVNPJKI-APPZFPTMSA-N 242.768 1.783 0 40 BDAB OCCN1CC2(CCN(c3ccccc3)C2)C1 96202784 JFEDXTNGZKLKSX-UHFFFAOYSA-N 232.327 1.191 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)C(C)(C)C 96524853 HJMQQCDHLRTZNJ-JGVFFNPUSA-N 207.339 1.183 0 40 BDAB Nc1cc(OC(F)(F)F)ccc1C(=O)O 95913234 FUGYWJHVDZKDIC-UHFFFAOYSA-N 221.134 1.866 0 40 BDAB O=C1Nc2ccccc2C(=O)N2C(=O)CCC[C@H]12 95115682 VJYIDEONFRBWLM-SNVBAGLBSA-N 244.250 1.160 0 40 BDAB CCC1=N[C@@]2(CC[C@@H]3CN(C)C[C@@H]32)C(=O)N1CC 96261618 MINNCOIVFGSZDV-UHIISALHSA-N 249.358 1.367 0 40 BDAB CCS(=O)(=O)[C@@](C)(Cl)[C@@H](O)C1CC1 96520518 UAYZXNKSNUILCE-JGVFFNPUSA-N 226.725 1.147 0 40 BDAB CC(C)Cc1nc(C(=O)O)c(C(=O)O)[nH]1 238177598 QYEKTZXSICUQCC-UHFFFAOYSA-N 212.205 1.005 0 40 BDAB c1nc2c(c(-c3ccoc3)n1)CCNCC2 96187626 UKMPJZCIESBVLG-UHFFFAOYSA-N 215.256 1.425 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3ccoc3)C[C@H]2O1 96062537 MKQMRXYEDJZNAZ-JBLDHEPKSA-N 235.283 1.919 0 40 BDAB Cc1ccc(CN2CCCC[C@@H]2CN)cn1 96523614 KQASOOUAYSDJEF-CYBMUJFWSA-N 219.332 1.703 0 40 BDAB CN1Cc2ccnn2[C@@H](COc2ccccn2)C1 248163628 YWBBLSRCDPLXII-GFCCVEGCSA-N 244.298 1.344 0 40 BDAB Cc1c[nH]c([C@H]2CCCN2c2ncccn2)n1 257203326 APNRESQAPQQTGX-SNVBAGLBSA-N 229.287 1.850 0 40 BDAB CCN[C@@H](c1cccnc1)c1nccn1C 41048653 VRERQMQDZNRSQA-NSHDSACASA-N 216.288 1.514 0 40 BDAB in-vitro CCOC(=O)c1ccc2c(c1)NC(=O)[C@@H](CC)O2 257311897 ULMGNHITGBZOAK-SNVBAGLBSA-N 249.266 1.973 0 40 BDAB CCOC(=O)[C@@H](F)[C@@H]1CCCC(=O)C1 90225665 VAFKMVZYEZQHLF-APPZFPTMSA-N 202.225 1.647 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](CN)C[C@H]21 76685760 IFSVNJDRRULWFT-GMTAPVOTSA-N 240.347 1.981 0 40 BDAB O=C(O)C1CCC(OC[C@H]2CCCO2)CC1 98210156 OWKNDBBRCOQJBA-VQXHTEKXSA-N 228.288 1.825 0 40 BDAB in-vitro COc1ncccc1CNC1CCN(C)CC1 37650477 PKAUPTPNRRILLE-UHFFFAOYSA-N 235.331 1.274 0 40 BDAB CC[C@@H](N)C(=O)Nc1ccc(C)nc1C 87152341 XSCZHKPFGOTFEL-SECBINFHSA-N 207.277 1.374 0 40 BDAB CN(CCCS(C)(=O)=O)Cc1cscn1 95349659 USVMRKGPXWUACV-UHFFFAOYSA-N 248.373 1.010 0 40 BDAB O=C(O)C(=O)C(F)(F)c1ccccc1 2386478 BCWAMQRCRFANMW-UHFFFAOYSA-N 200.140 1.432 0 40 BDAB O=C(NCC1CC1)c1cn(CC2CCC2)nn1 1850251063 FNMIYUKBVLMSAI-UHFFFAOYSA-N 234.303 1.218 0 40 BDAB Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1Cl 21729614 SYHXEKHYAXUYCS-UHFFFAOYSA-N 236.658 1.488 0 40 BDAB C/C=C/Cc1nnc(O)c2c(C)n[nH]c12 17107078 CRQAKSUGUMPTTL-ONEGZZNKSA-N 204.233 1.486 0 40 BDAB CCCC(=O)[C@H](CC(=O)OCC)C(=O)OCC 5819664 CZWWKAPYGDDMPF-VIFPVBQESA-N 244.287 1.488 0 40 BDAB OCCCCCN1CCN(c2ccccc2)CC1 1561575 YFMBXOCLJCLTHL-UHFFFAOYSA-N 248.370 1.971 0 40 BDAB Nc1nc(N)c2nc(-c3ccccc3)cnc2n1 14982572 SDGPFJCKLDWNSA-UHFFFAOYSA-N 238.254 1.251 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC[C@@H](n2nccn2)C1 253472895 QJRCLLKPLFASOX-NWDGAFQWSA-N 246.314 1.408 0 40 BDAB O=C(N[C@@H]1CC[C@@H]2N[C@@H]2C1)OCc1ccccc1 953093618 RBUNNXOTTQFVFR-FRRDWIJNSA-N 246.310 1.806 0 40 BDAB Cc1ccc(CN2C[C@H]3C[C@@]3(N)C2)s1 248104552 ORINDZCBBJXHQO-MWLCHTKSSA-N 208.330 1.590 0 40 BDAB Cn1ccc(N2C(=O)c3ccccc3C2=O)n1 81958 KPMZAHBUWCMYFA-UHFFFAOYSA-N 227.223 1.221 0 40 BDAB COc1ccccc1-c1cnn2c(N)ncnc12 20153846 HVYCTQBHHPAPCV-UHFFFAOYSA-N 241.254 1.382 0 40 BDAB COC(=O)c1cc(-c2ccc(OC)c(O)c2)on1 1857794030 XRXCFKURTVMWFB-UHFFFAOYSA-N 249.222 1.842 0 40 BDAB CC(C)NC(=O)c1cnn(C)c1-n1cccc1 117099 YGJDWMKEIQXDRR-UHFFFAOYSA-N 232.287 1.349 0 40 BDAB CC(=O)NC1C[C@H]2CCCN3CCC[C@H](C1)C23 1697876 DHIVDSFQGJRQIR-IWMBGFJWSA-N 236.359 1.776 0 40 BDAB CC(C)CCC[C@H](C)NC(=O)N[C@@H](C)C(=O)O 2102842 GWHXFWDOEAEIQW-UWVGGRQHSA-N 244.335 1.974 0 40 BDAB biogenic O=C(O[C@H]1C=C[C@H]2CO[C@H]1O2)c1ccccc1 100872924 PCUIWYHIKRMCJR-GVXVVHGQSA-N 232.235 1.523 0 40 BDAB CCN(c1ccc2nnnn2n1)C1CCCCC1 32871755 FOHNFAXIUWLZNZ-UHFFFAOYSA-N 246.318 1.678 0 40 BDAB O=C(O)c1cc2ccc(F)cc2[nH]c1=O 11956228 YGDLAHPTTPKYQV-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB CCCCn1c(=S)[nH]c2c(N)ncnc21 11919714 VSPKVDZMMKGTFO-UHFFFAOYSA-N 223.305 1.871 0 40 BDAB CCCN(C)C(=O)[C@](C)(N)c1ccccc1 52881449 DVXZJYCSMRDNPE-CYBMUJFWSA-N 220.316 1.729 0 40 BDAB c1ccc([C@H]2O[C@@H]3[C@@H]4CO[C@H](O4)[C@@H]3O2)cc1 104130984 IIKJNMLPKYETEY-MTVMDMGHSA-N 220.224 1.224 0 40 BDAB COC(=O)c1ccc2c(c1)N(C)C(=O)[C@@H](C)O2 22995900 ZZAIAYHRONJKNN-SSDOTTSWSA-N 235.239 1.217 0 40 BDAB CC(C)c1ccc(-n2nnnc2CN)cc1 54744701 MVGOZAISSHROLC-UHFFFAOYSA-N 217.276 1.244 0 40 BDAB CCC(=O)Nc1cccc(C(=O)N2CCC2)c1 63654221 RCKNADVSQFTFBF-UHFFFAOYSA-N 232.283 1.881 0 40 BDAB CN1C(=O)S/C(=C\c2ccncc2)C1=O 408817175 VIDKSXDVSDQHME-VURMDHGXSA-N 220.253 1.748 0 40 BDAB Clc1ccc2c(c1)OC[C@@]21COCCN1 306145721 ONEDDHPOANBQNG-NSHDSACASA-N 225.675 1.548 0 40 BDAB CC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 12953138 LOLSCLYRTJKJQP-UHFFFAOYSA-N 220.272 1.247 0 40 BDAB O=C(O)Cn1c(S)nnc1-c1cccs1 4206826 KWDQNZLKKJZMEF-UHFFFAOYSA-N 241.297 1.380 0 40 BDAB Cc1ccc(O)c(NC(=O)c2cc(N)n(C)n2)c1 408716774 QTZBYOSZRWDGMP-UHFFFAOYSA-N 246.270 1.269 0 40 BDAB CCN(C[C@@H]1CCCO1)C(=O)CC(C)(C)N 82772298 OZUPWIDWTJLUIP-JTQLQIEISA-N 228.336 1.141 0 40 BDAB CCCCS(=O)(=O)Nc1ccc(F)c(N)c1 20157491 WLQGBSOUOXDPOM-UHFFFAOYSA-N 246.307 1.950 0 40 BDAB Cc1ccccc1C(=O)N1CCCNCC1 19679932 GYPQIIGVRMDLPN-UHFFFAOYSA-N 218.300 1.431 0 40 BDAB in-vitro C[C@H]1CN2CCC[C@@H]2CN1CC1=CCCOC1 93437624 XGUVIXMGNXMRRW-GXTWGEPZSA-N 236.359 1.502 0 40 BDAB COc1ccc2[nH]c(CCCC(=O)O)nc2c1 19737146 AARADTVSJJIALE-UHFFFAOYSA-N 234.255 1.979 0 40 BDAB Cc1cc(CNCC2(O)CCCC2)n(C)n1 84244807 XRWQCBFMEWUALV-UHFFFAOYSA-N 223.320 1.123 0 40 BDAB C[C@H]1CN(c2nc(C3CC3)ns2)CCO1 89941169 KPFBFDRVTWEGBK-ZETCQYMHSA-N 225.317 1.641 0 40 BDAB Cc1cccc(NC(=O)c2ccc(=O)n(C)c2)n1 77657967 QINAIKWSQRITJD-UHFFFAOYSA-N 243.266 1.341 0 40 BDAB O=C(CCn1ccccc1=O)Nc1cccnc1 73790927 UINVWMPODVJASC-UHFFFAOYSA-N 243.266 1.272 0 40 BDAB Cc1nnnn1Cc1csc(-c2ccoc2)n1 95965685 LGKYNTPTJYLOKQ-UHFFFAOYSA-N 247.283 1.746 0 40 BDAB C[C@@H]1CN(C(=O)c2ncccc2O)C[C@H]1C 85696611 BUFBXKYGCYDRMJ-RKDXNWHRSA-N 220.272 1.515 0 40 BDAB CCO[C@@H]1OC(=O)c2c(OC)cccc21 3847638 YRNBSQPLCJYCIO-LLVKDONJSA-N 208.213 1.901 0 40 BDAB biogenic O=C(C[C@H]1CCCO1)N1CCC[C@@H]1c1cc[nH]n1 72361424 KNOZZNBXIFUNJI-ZYHUDNBSSA-N 249.314 1.642 0 40 BDAB O=C(CCN1CCC[C@H](O)C1)c1ccccc1 38438515 VZBUWWZRBXHVJA-ZDUSSCGKSA-N 233.311 1.716 0 40 BDAB O=[N+]([O-])/C=C\c1ccc2c(c1)OCCO2 77010566 IOQOWPIWGFTIAM-ARJAWSKDSA-N 207.185 1.705 0 40 BDAB CCN(Cc1c(F)cccc1Cl)C(=O)CN 79420230 GHIZGBPTHWULIQ-UHFFFAOYSA-N 244.697 1.786 0 40 BDAB CN1CCC[C@@H](c2nccnc2Cl)C1 72343823 NOSOUFQZPBHRCO-MRVPVSSYSA-N 211.696 1.939 0 40 BDAB CSc1nccc(N[C@@H]2CCCC[C@H]2N)n1 79439881 YYXYPLGLBMENEP-RKDXNWHRSA-N 238.360 1.880 0 40 BDAB CN1C(=O)[C@@](C)(CCC(=O)O)c2ccccc21 72220934 HXVPOFZIFKVCOJ-ZDUSSCGKSA-N 233.267 1.786 0 40 BDAB N[C@@H]1CCCN(Cc2c(F)cccc2F)C1 41027559 QSQNAXKHJLRDOC-SECBINFHSA-N 226.270 1.888 0 40 BDAB in-vitro CCOc1nccc(N)c1Br 71256146 YKTXHCJQQHMORC-UHFFFAOYSA-N 217.066 1.825 0 40 BDAB in-vitro COc1cc(C)ccc1OCC(=O)NCC1CC1 37143508 SVTWHFVFIOBPTI-UHFFFAOYSA-N 249.310 1.909 0 40 BDAB CCN(CC)Cc1nc([C@@H](N)C(C)C)no1 70453696 GAUIVOCASWXRMS-JTQLQIEISA-N 226.324 1.567 0 40 BDAB CC(=O)N1CCCC[C@H]1c1cc(=O)[nH]c(C)n1 72381459 NKPUISKDLTVAGB-NSHDSACASA-N 235.287 1.152 0 40 BDAB CC(C)N1C[C@@H](c2nc(C3CC3)no2)CC1=O 78774220 FQQKPNCKSKVPBQ-VIFPVBQESA-N 235.287 1.671 0 40 BDAB NCC(=O)NCc1cc(Cl)ccc1Cl 79420205 UJGBCCWGIFLRMM-UHFFFAOYSA-N 233.098 1.568 0 40 BDAB NC(=O)[C@H]1CCCC[C@@H]1NCc1ccsc1 134982110 GIYMRBKWIYQNAF-QWRGUYRKSA-N 238.356 1.882 0 40 BDAB Cc1nc2cccnc2n1C[C@@H]1CCCNC1 82656655 QQUDULHBKNKUQZ-LLVKDONJSA-N 230.315 1.739 0 40 BDAB O=c1n(CC2CCCC2)nnn1-c1ccccc1 195608181 CHDNVUDWCALAJA-UHFFFAOYSA-N 244.298 1.619 0 40 BDAB N[C@H](Cc1ccccc1)c1n[nH]c(C2CC2)n1 41161503 ZZVPJASANGNIJU-LLVKDONJSA-N 228.299 1.925 0 40 BDAB CCCn1nc(C)c(CN(C)C[C@H](C)O)c1C 130710039 SHQHSTYIQNOPSW-JTQLQIEISA-N 239.363 1.723 0 40 BDAB CCc1nc2ccccc2n1CC(=O)N(C)C 40456761 DJRHYBTZHAKBCB-UHFFFAOYSA-N 231.299 1.687 0 40 BDAB Nc1nn(-c2ccccc2Cl)nc1C(=O)O 89262744 YFQKBGYXCRQYMB-UHFFFAOYSA-N 238.634 1.201 0 40 BDAB O=C(N[C@@H]1C[C@]12CCNC2)OCc1ccccc1 95743049 OBLBAUYGDPXCDX-OCCSQVGLSA-N 246.310 1.665 0 40 BDAB Cc1ccc(-n2cnc(CO)c2)c(C)c1 142579379 AJQAHFYRSCJTBL-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB CC1CCC(O)(CN2CCC[C@@H](N)C2)CC1 96511431 VSIGLIFPYRJLME-OTTFEQOBSA-N 226.364 1.351 0 40 BDAB CCOc1cccc([C@](C)(O)C(=O)O)c1 96171616 QQXKRCTXJDEYBU-NSHDSACASA-N 210.229 1.377 0 40 BDAB CC(=O)Cc1cccc(S(C)(=O)=O)c1 82964860 GIKXIUOCZOYRBA-UHFFFAOYSA-N 212.270 1.222 0 40 BDAB CN1CC[C@H](c2n[nH]c3ncccc23)C1 257325674 WTYKKUDZSCNUPW-QMMMGPOBSA-N 202.261 1.377 0 40 BDAB CCn1cc(CNc2ccn(CCO)n2)c(C)n1 256050512 FHVJEHBXCAEYLZ-UHFFFAOYSA-N 249.318 1.012 0 40 BDAB CC(=O)NC(=Cc1ccccc1)C(=O)O 36083050 XODAOBAZOQSFDS-UHFFFAOYSA-N 205.213 1.248 0 40 BDAB CC(C)n1ccc(Cl)c(C(=O)O)c1=O 575422547 HSWWOWKAWAJJSV-UHFFFAOYSA-N 215.636 1.781 0 40 BDAB O[C@@H]1CCCN(Cc2cn3ccccc3n2)C1 48581128 FXXZGZDNZDDZER-GFCCVEGCSA-N 231.299 1.291 0 40 BDAB C[C@H]1C[C@H](N)CN(Cc2ccccc2)C1 68593210 ZIGFEJOVAYQSSS-AAEUAGOBSA-N 204.317 1.856 0 40 BDAB in-vitro C[C@H](N)C1CN(C(=O)OCc2ccccc2)C1 952998027 SQJYHBQYBSQQCT-JTQLQIEISA-N 234.299 1.602 0 40 BDAB NCc1ccc2c(c1)O[C@H](F)C(F)(F)O2 91252485 MKIUENBFZYJBFC-QMMMGPOBSA-N 219.162 1.805 0 40 BDAB COC(=O)[C@H]1CC=C[C@@H]1NC(=O)OC(C)(C)C 198770350 TZKBCJZHYHIOEB-IUCAKERBSA-N 241.287 1.629 0 40 BDAB C[C@H](CC(=N)O)N[C@@H]1CSC1(C)C 331989534 AHNQQJKOSQMWJC-RNFRBKRXSA-N 202.323 1.784 0 40 BDAB C[C@H](C(=O)O)[C@H]1CC[C@@H](C)[C@H]1C(=O)O 238742506 OIFCPZGZZQQDNO-ULAWRXDQSA-N 200.234 1.454 0 40 BDAB endogenous,in-man NNc1ncc(-c2nc3ccccc3o2)cn1 825919 QTYUEAYKYBXRKE-UHFFFAOYSA-N 227.227 1.570 0 40 BDAB O=C(c1ccc2nccnc2c1)N1CCCC1 12914120 ALJNIHFPBNQNRK-UHFFFAOYSA-N 227.267 1.866 0 40 BDAB CCNC(=O)Nc1ncc2c(n1)C[C@@H](C)CC2=O 13636106 RZRWGEAUXFCPAV-SSDOTTSWSA-N 248.286 1.383 0 40 BDAB CCCCc1c(O)nc2nc(C)cc(C)n2c1=O 16973350 CUCNXUIWGNOJLC-UHFFFAOYSA-N 247.298 1.755 0 40 BDAB C[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)O 1529316 AUTOLBMXDDTRRT-YUMQZZPRSA-N 214.265 1.091 0 40 BDAB biogenic,in-vitro O=C(CNC(=O)OCc1ccccc1)NC1CC1 36105131 CCUOEOAKLLAHEX-UHFFFAOYSA-N 248.282 1.191 0 40 BDAB in-vitro CCCC(=O)NC[C@@H](CCSC)OC 1775968930 ZNLBKHWFGSIPIX-SECBINFHSA-N 219.350 1.671 0 40 BDAB O=C(NC1CC1)[C@@H]1CC(=O)N(c2ccccc2)C1 62883 AABUNLHOJSIYEC-SNVBAGLBSA-N 244.294 1.318 0 40 BDAB COc1ccc(NC(=S)NN(C)C)cc1 98287 GWGGIEATLIRURP-UHFFFAOYSA-N 225.317 1.458 0 40 BDAB C[C@H](Sc1nc2ccccc2[nH]1)C(N)=O 126762 VIBQLLJEOLYHMW-LURJTMIESA-N 221.285 1.529 0 40 BDAB CCCCCC(=O)N1CCC[C@H](C(=O)O)C1 20362422 FXZWYHLVUUFWJC-JTQLQIEISA-N 227.304 1.890 0 40 BDAB CCSc1nc(NC)nc(NC(C)C)n1 395888 RKRGSLMPMWRXHB-UHFFFAOYSA-N 227.337 1.846 0 40 BDAB Cc1cc(-n2nnc3ccccc3c2=O)on1 1590453 ZSGZHKSNELGBFT-UHFFFAOYSA-N 228.211 1.077 0 40 BDAB COC(=O)c1ncn(Cc2ccccc2)c1O 1591597 HXNNQCXFZRKISL-UHFFFAOYSA-N 232.239 1.424 0 40 BDAB COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1OC 2547052 IMGPTJPNIMPQCR-STQMWFEESA-N 249.310 1.306 0 40 BDAB CC1(C)O[C@](C)(C(C)(C)O)CC[C@H]1C(=O)O 3845843 UGQKDFNWBPMBBJ-UFBFGSQYSA-N 230.304 1.806 0 40 BDAB biogenic CC(C)(C)NC(=S)NC(=O)c1ccco1 3257713 LVBLBFJVIQYMKF-UHFFFAOYSA-N 226.301 1.682 0 40 BDAB Cc1ccc(CS(=O)(=O)CCC(=O)O)cc1 259882 WXIZKTAKGPSNNP-UHFFFAOYSA-N 242.296 1.385 0 40 BDAB CC(=O)Nc1nnc(-c2ccc(F)cc2)o1 4329650 ZNTTYPFBGAKSJS-UHFFFAOYSA-N 221.191 1.834 0 40 BDAB COc1cccc(NC(=O)CCn2cccn2)c1 20602887 FEMLWJQZMAPWKJ-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB O=C1c2ccccc2-c2nc(S)nnc21 6252626 VLOSVILOLVZSPG-UHFFFAOYSA-N 215.237 1.372 0 40 BDAB Cc1ccnc(N2CCC[C@H](C(=O)O)C2)n1 6746548 OIDJUALRPNGDOJ-VIFPVBQESA-N 221.260 1.086 0 40 BDAB N=C1O[C@H](c2ccc3c(c2)OCO3)C(O)=C1O 104239678 JNMLMMFHVPVRPD-SNVBAGLBSA-N 235.195 1.791 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(=O)[nH]1 75118325 LFQZLJMLSLUPQS-AOOOYVTPSA-N 248.326 1.801 0 40 BDAB O=C1COc2ccc3ccccc3c2CN1 855996 VBPIOUPFQLLVOR-UHFFFAOYSA-N 213.236 1.848 0 40 BDAB COc1cccc(OCCCNCCO)c1 23550157 VGSOHDJSYHTLGJ-UHFFFAOYSA-N 225.288 1.046 0 40 BDAB CC(=C/c1ccccc1)/C=C1\NC(=O)NC1=O 103712939 HALGCYDWRZUPLI-JLUCNAMBSA-N 228.251 1.813 0 40 BDAB C[C@H](NCc1cnn(C)c1)[C@@H](C)n1cccn1 69490217 CWUVKBBDGDVUEX-WDEREUQCSA-N 233.319 1.356 0 40 BDAB CC(C)(C)c1cnc(S(C)(=O)=O)nc1 107471688 CRFGWJIZRKIEJW-UHFFFAOYSA-N 214.290 1.178 0 40 BDAB CN(C)NC(=S)NC1CCCCC1 3165519 ZHQHZZBPYUHSIR-UHFFFAOYSA-N 201.339 1.260 0 40 BDAB COCCSc1nnnn1C(C)(C)C 57887104 PIEDNKDFBAQSEI-UHFFFAOYSA-N 216.310 1.167 0 40 BDAB CS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1 44672976 GKBWRIMINLHSKN-UHFFFAOYSA-N 239.296 1.439 0 40 BDAB Cc1ccc(S(=O)(=O)/C=C/CO)cc1 2074665 AYZRKHJQRPFEKB-KRXBUXKQSA-N 212.270 1.275 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1ccccc1F 13001085 QBCDEMKAVLKURU-QMMMGPOBSA-N 226.251 1.718 0 40 BDAB O=C(Cn1nnc2ccccc21)NC1CCCC1 5109859 AMRFOGYHQRCGOL-UHFFFAOYSA-N 244.298 1.490 0 40 BDAB Cc1ccc(CNC(=O)C2=COCCO2)cc1 5578659 FPEDORNRPMMWDN-UHFFFAOYSA-N 233.267 1.499 0 40 BDAB Cc1csc(=O)n1CC(=O)N[C@H](C)C1CC1 18207846 WAXZYSWHEHNNMY-MRVPVSSYSA-N 240.328 1.133 0 40 BDAB C[C@H](O)[C@@H](C)S[C@@H]1C[C@@H](C)OC1=O 110628648 MOEAFLAZZGOFBL-ULAWRXDQSA-N 204.291 1.193 0 40 BDAB COCCCN1CCC[C@@H]1c1cnn(C)c1 71797206 UBHSDSOFJBQALF-GFCCVEGCSA-N 223.320 1.594 0 40 BDAB NC[C@@H]1CCc2nc(C(F)(F)F)cn2C1 97139095 WFJWXIKCMZYEEP-LURJTMIESA-N 219.210 1.423 0 40 BDAB in-vitro CC(C)=C[C@H]1[C@H](C(=O)NCCCO)C1(C)C 97176339 MXCVETNJCIBALM-WDEREUQCSA-N 225.332 1.723 0 40 BDAB Cc1cnc(C(C)(C)NCC(=O)N(C)C)s1 97374439 GJLFIYSDHIWVGG-UHFFFAOYSA-N 241.360 1.364 0 40 BDAB Cc1nc([C@H]2CCCN2Cc2ccon2)no1 76019771 ZNKNAXHTPAXSLW-SNVBAGLBSA-N 234.259 1.703 0 40 BDAB CCO[C@H](C)C(=O)N[C@@H](CC)c1ncc[nH]1 95945621 KARUGCHZUKHTRZ-BDAKNGLRSA-N 225.292 1.402 0 40 BDAB CCNC(=O)NCC1([C@@H](O)C(C)C)CC1 95986545 WJWXUARMLVYALQ-VIFPVBQESA-N 214.309 1.103 0 40 BDAB COCCNC(=O)N1C[C@@H](C)CCC[C@H]1C 78932929 VGZUWSQYCGPMNI-WDEREUQCSA-N 228.336 1.853 0 40 BDAB CC(C)CNC(=O)C(=O)NC1CCC(C)CC1 408706797 DKROQFPXHTVJDB-UHFFFAOYSA-N 240.347 1.454 0 40 BDAB Oc1ccc(-c2cnc3nonc3n2)cc1 66088720 PIYOEYGZLXACNS-UHFFFAOYSA-N 214.184 1.385 0 40 BDAB CCOCCCNc1ccc(C(=O)O)cc1N 37930637 NQELENSGBZYNGE-UHFFFAOYSA-N 238.287 1.806 0 40 BDAB Cn1cc(C(=O)Nc2ccc(Cl)cc2)nn1 38489161 GKTZIRPILHXWHN-UHFFFAOYSA-N 236.662 1.721 0 40 BDAB C[C@H]1CN(C(=O)C2(O)CCCCC2)C[C@H](C)O1 79067127 ZSURXOVTKIHBAA-QWRGUYRKSA-N 241.331 1.317 0 40 BDAB C1CC(CCN2CCSCC2)CCN1 38076083 SZUVTWRHSCFRBT-UHFFFAOYSA-N 214.378 1.425 0 40 BDAB O=Cc1nc(C(F)(F)F)c(C(=O)O)s1 75898276 PEHXRUDZSFWJHJ-UHFFFAOYSA-N 225.147 1.673 0 40 BDAB O=c1[nH]c2cc3c(cc2n1C1CC1)OCCO3 75946271 DNJRDLXTGUIMLV-UHFFFAOYSA-N 232.239 1.436 0 40 BDAB CN(C)[C@H](C(=O)O)c1ccc(F)cc1F 37358361 JSPADFSDGCWBFN-VIFPVBQESA-N 215.199 1.652 0 40 BDAB CNC(=O)[C@]1(C)CCCN(c2ccnc(C)n2)C1 72382116 VSGFUDMGPYRYGL-CYBMUJFWSA-N 248.330 1.138 0 40 BDAB CSc1nccnc1CN(CCO)C1CC1 79425385 NIAZUZJHTOYRHD-UHFFFAOYSA-N 239.344 1.155 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N1CCC(C)CC1 32903829 VYRDBRMNPAOFNB-UHFFFAOYSA-N 235.331 1.909 0 40 BDAB Cc1ccc(S(=O)(=O)N[C@@H](C)CCO)cc1 72406686 LZGFDTHJPBKQAA-JTQLQIEISA-N 243.328 1.044 0 40 BDAB CC[C@@H](N)Cn1c(=O)oc2ccccc21 35605735 KUYKXSZTGRADJQ-MRVPVSSYSA-N 206.245 1.332 0 40 BDAB Cc1cc(=O)[nH]c(=O)n1CCc1ccccc1 38293939 OCTMQTXAWSCHHM-UHFFFAOYSA-N 230.267 1.088 0 40 BDAB CCCc1nc(N)nc(CC)c1C(=O)O 71603375 LZOAZQUMEFGRCH-UHFFFAOYSA-N 209.249 1.272 0 40 BDAB Cc1c(F)cccc1NC(=O)C1(O)CCC1 184840937 ZFRZVOISVDKBDH-UHFFFAOYSA-N 223.247 1.988 0 40 BDAB Cc1cc(CNCc2cn[nH]c2)c(C)o1 85396233 XQPQKZJKRICMOS-UHFFFAOYSA-N 205.261 1.909 0 40 BDAB CCC[C@H](CCCNCCOC)OC 85396242 LAJCXAAZJPQFOI-LLVKDONJSA-N 203.326 1.818 0 40 BDAB COC[C@@H](O)CN(C)C[C@@H]1C(C)=CCC[C@@H]1C 191051841 LXIXPPOSKIWXKE-MELADBBJSA-N 241.375 1.918 0 40 BDAB Cc1cccc(NC(=O)c2cc(O)ncn2)n1 225523508 WFLIZIAZVRLCTN-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB COC(=O)[C@@](N)(c1ccccc1)C(F)(F)F 43464592 SWUSMICEFKSMCE-VIFPVBQESA-N 233.189 1.576 0 40 BDAB O=c1scnn1Cc1csc(C2CC2)n1 97101544 VYYXIIGVCWQCTN-UHFFFAOYSA-N 239.325 1.687 0 40 BDAB COC[C@H]1CCCN1C(=O)[C@@H]1CCCS1 95407228 JXLKLPZKJRSGSO-ZJUUUORDSA-N 229.345 1.519 0 40 BDAB CC(=O)Nc1cccn(CC(F)(F)F)c1=O 95410807 MANBAPIZCRXEQQ-UHFFFAOYSA-N 234.177 1.369 0 40 BDAB Cc1cc(N(C)C[C@H]2CCOC2)nc(C)n1 96453823 KMTTUWIRGMGGNT-LLVKDONJSA-N 221.304 1.566 0 40 BDAB CN1C[C@@H](CN2CCc3ccccc3C2)CC1=O 618256557 ULRAWOOJSYWUPD-LBPRGKRZSA-N 244.338 1.523 0 40 BDAB COCc1nnc2n1CCN(C1CCC1)[C@H]2C 585096759 CHHKTUAPDDCYMU-VIFPVBQESA-N 236.319 1.354 0 40 BDAB CC(C)CN1CCC[C@]2(C1)CN(C(C)C)C2=O 585099283 BCUIAMQGQDLEBM-AWEZNQCLSA-N 238.375 1.975 0 40 BDAB Cc1nnc(CNC(=O)C[C@H]2C=CCC2)o1 53966343 FXXSXSDADOGMRV-VIFPVBQESA-N 221.260 1.351 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC[C@H](N)CO2)C1 953073824 MIWCJGJIEFAUKW-VIFPVBQESA-N 242.319 1.114 0 40 BDAB C[C@]1(NC(=O)OCc2ccccc2)C[C@@H](N)C1 953078830 ZRMWOMNYBNALBK-BJHJDKERSA-N 234.299 1.793 0 40 BDAB CCC[C@@H](C(=O)OCC)N1CCN(CC)CC1 71908398 PSUHLBKQQLTSMH-LBPRGKRZSA-N 242.363 1.356 0 40 BDAB CS[C@H]1CC[C@H](N(C)CCOCCO)C1 96441605 VVYCXIICIBWBDS-QWRGUYRKSA-N 233.377 1.211 0 40 BDAB O=C(c1cnsn1)N(CCO)c1ccccc1 108055720 QGDYORPIYKWEIL-UHFFFAOYSA-N 249.295 1.177 0 40 BDAB Cc1ccc(-n2ccnc(N)c2=O)cc1C 1888856824 JNPKUIPIZLCWKW-UHFFFAOYSA-N 215.256 1.432 0 40 BDAB Cc1ccc2c(c1)NC(=O)[C@@]2(O)C(F)(F)F 2052713 FIEVIPASBRMCMZ-SECBINFHSA-N 231.173 1.697 0 40 BDAB O=C(O)c1cc(-c2ccc(O)cc2F)on1 258409922 LDASEMSNVPGNMA-UHFFFAOYSA-N 223.159 1.885 0 40 BDAB CCCCN1CCC[C@@H](OC(=O)N(C)C)C1 5203238 AYIQFLMDFJEPKW-LLVKDONJSA-N 228.336 1.949 0 40 BDAB COc1ccc(CNC(=O)[C@@H]2CCCN2)cc1 11754390 MQUGREMJNSYSJA-LBPRGKRZSA-N 234.299 1.063 0 40 BDAB Cc1nn(C)cc1CNC(=O)CC(C)(C)C 12009322 UIPOIQKRCNWREP-UHFFFAOYSA-N 223.320 1.781 0 40 BDAB CC(=O)[C@@H]1C(=O)Nc2ccccc2C1=O 13464719 RAQZAKPMLUMLML-VIFPVBQESA-N 203.197 1.027 0 40 BDAB CC[C@H](C)[C@]1(CC)C(=O)NC(=O)N=C1N 13787637 QLKBWHMZCWBCBD-WKEGUHRASA-N 211.265 1.036 0 40 BDAB O=Cc1cccc(O[C@@H]2CCOC2=O)c1 19833057 QWGKOPGVCFMGQU-SNVBAGLBSA-N 206.197 1.193 0 40 BDAB CCNC(=O)c1cncc([C@H]2CCCN(C)C2)n1 205679557 WQXGQMANOFWZRY-JTQLQIEISA-N 248.330 1.036 0 40 BDAB Nc1nccnc1C(=O)N1CCCCCC1 32879050 PHXFYZFRVCHMFU-UHFFFAOYSA-N 220.276 1.075 0 40 BDAB COC(=O)C(C)(C)N1C[C@@H](C)C[C@@H](C)C1 22123083 UBCNRDTZKHEWLX-AOOOYVTPSA-N 213.321 1.916 0 40 BDAB CC(C)(C)c1ccc2c(c1)[C@H](N)C(=O)N2 42062620 STNNLJVPSWJPHA-JTQLQIEISA-N 204.273 1.936 0 40 BDAB C=CC(=O)OC[C@@H](C)OC[C@@H](C)OC(=O)C=C 113176789 IPDYIFGHKYLTOM-NXEZZACHSA-N 242.271 1.238 0 40 BDAB C[C@@](O)(CNC(=O)Cc1ccsc1)C1CC1 206710728 IXBKIORZDMXEFN-GFCCVEGCSA-N 239.340 1.568 0 40 BDAB O=C(O)C(Nc1ccc2ccccc2c1)C(=O)O 1675914 IWMBSZFOVOGAKC-UHFFFAOYSA-N 245.234 1.790 0 40 BDAB CC(C)NC(=O)/C(O)=C1\C(=O)Nc2ccccc21 100086920 ZDROWMFHJCQRLT-ZHACJKMWSA-N 246.266 1.432 0 40 BDAB Cc1cc(NC(=O)CN2CCCC[C@H]2C)on1 40477579 RYZOUYAHFKIHMY-SNVBAGLBSA-N 237.303 1.796 0 40 BDAB Cc1n[nH]cc1CNCCN1CCCCCC1 40447588 YUAVXGUUEOPZPB-UHFFFAOYSA-N 236.363 1.684 0 40 BDAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(C)N2 88556 RXZWKHJERYXKOD-LDYMZIIASA-N 227.377 1.853 0 40 BDAB C[C@]1(CO)CCc2c(c3ccccc3oc2=O)O1 1612740 MGGCJHKMPYYLPX-CQSZACIVSA-N 246.262 1.869 0 40 BDAB CCCCN(CCO)C(=O)c1ccc(N)cc1 1710400 JLTYIDLDFWBIHH-UHFFFAOYSA-N 236.315 1.503 0 40 BDAB CCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 1728119 VLNFTGMIORIHCQ-NXEZZACHSA-N 226.272 1.997 0 40 BDAB O=c1c(=Nc2ccccc2)c(=O)c2ccccc12 3159447 JPAPSRZOOKRCDA-UHFFFAOYSA-N 235.242 1.668 0 40 BDAB O=C1CS[C@H]2c3ccccc3CCN12 3658109 BKZLDENNHHHHAR-NSHDSACASA-N 205.282 1.817 0 40 BDAB C[C@@H]1CCc2ccccc2N1CC(N)=O 7217254 ULBGDSIUZAMFNR-SECBINFHSA-N 204.273 1.313 0 40 BDAB CCOC(=O)COc1ccc(CO)cc1 8727882 LKOAIGPTJQFKBQ-UHFFFAOYSA-N 210.229 1.121 0 40 BDAB CC(=O)c1sc2nc(C)ncc2c1N 338990 VQFUDYWBDAKJGF-UHFFFAOYSA-N 207.258 1.785 0 40 BDAB CCOc1ccc(CNn2cnnc2)cc1 359423 XPJDLWONFDYXFN-UHFFFAOYSA-N 218.260 1.421 0 40 BDAB CC[C@@H]1CN([C@@H](C(N)=O)c2ccccc2)CCO1 32804070 ZRIAGSDXWOUEKL-CHWSQXEVSA-N 248.326 1.324 0 40 BDAB CN1C(=O)N(c2ccccc2)[C@H](NO)C1(C)C 499885 USFMPYJRUOOMMZ-JTQLQIEISA-N 235.287 1.642 0 40 BDAB COC(=O)CCNC(=O)c1cc2ccccc2[nH]1 32989398 DMHPZTFWZVDUJS-UHFFFAOYSA-N 246.266 1.461 0 40 BDAB CCc1ccc2c(c1)[C@H](NC(C)=O)C(=O)N2 100636589 WNDVRGUEMUNOOD-NSHDSACASA-N 218.256 1.378 0 40 BDAB O=C1CCNc2ncc(Br)cc21 32915054 ZVCUHOJEMHNZIO-UHFFFAOYSA-N 227.061 1.842 0 40 BDAB C[C@@H]1Cc2ccccc2CN1C(=O)C(=O)O 83888133 LUMABZPKMQYXAZ-MRVPVSSYSA-N 219.240 1.044 0 40 BDAB CCN1CCN(CC(=O)c2ccc(C)cc2)CC1 22037307 VDYQXOWWVGGPEY-UHFFFAOYSA-N 246.354 1.815 0 40 BDAB CC[C@H](C)C(=O)N1CCN(c2ccncc2)CC1 41999752 CBMVNMXYPGOGIY-LBPRGKRZSA-N 247.342 1.776 0 40 BDAB COC(=O)Cc1cn(-c2ccccc2)nc1C 57348321 VKKDNFCZFXWYAM-UHFFFAOYSA-N 230.267 1.896 0 40 BDAB C[C@@H](CC(=O)NC1CC1)NC(=O)c1ccccc1 22874166 ANKIQEINWUFINA-JTQLQIEISA-N 246.310 1.474 0 40 BDAB CN(C)Cc1nc(S)c2ccccc2n1 12505064 XRONRNBLHUYHLB-UHFFFAOYSA-N 219.313 1.980 0 40 BDAB in-vitro CCSC(SCC)C1=NC(=O)C(=O)O1 3190087 BYWHXJYYQPONHT-UHFFFAOYSA-N 233.314 1.301 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1CC1 3238356 ZTJNRFCJINHBSK-NXEZZACHSA-N 239.315 1.729 0 40 BDAB Cc1cc2nnn([C@H](C)CN)c2cc1C 57834472 PSRUCRXDUUPBHT-SECBINFHSA-N 204.277 1.568 0 40 BDAB COC[C@H](C)NC(=O)CCNc1ccccc1 58306185 SMLZZJZTGHWPKX-NSHDSACASA-N 236.315 1.640 0 40 BDAB C=CC(=O)N1CCc2cc(OC)c(OC)cc2C1 36334159 GEUWOWUYASBMCB-UHFFFAOYSA-N 247.294 1.775 0 40 BDAB in-vitro COC(=O)c1cnc(SC)nc1Cl 4228196 CWCIRKYVMLTHRR-UHFFFAOYSA-N 218.665 1.639 0 40 BDAB COc1cccc(CN(C)CCCN)c1 4384431 FNIMPJHHWTVWSJ-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB CC(=O)CS(=O)(=O)c1ccccc1F 67172806 LZTJMBQZFQTNHH-UHFFFAOYSA-N 216.233 1.188 0 40 BDAB C[C@@H](N)[C@@H]1CCCN(C(=O)c2ccoc2)C1 69725157 BVXLJWNAGBHENA-NXEZZACHSA-N 222.288 1.479 0 40 BDAB Cc1cc(CN2CCC[C@H]2Cn2cccn2)no1 69769222 XIYUHCPCQKMWFQ-ZDUSSCGKSA-N 246.314 1.844 0 40 BDAB CC1(C)C[C@H](NCCc2nc[nH]n2)C(C)(C)O1 94424531 BMLLGIWYOPYZHW-VIFPVBQESA-N 238.335 1.283 0 40 BDAB Nc1nc(C2CC2)ncc1Br 84198831 GCDLGFZXMARKFV-UHFFFAOYSA-N 214.066 1.699 0 40 BDAB CC(C)NC(=O)[C@@H](C)Sc1cccc[n+]1[O-] 71795404 MRZCZFAKIIBGHB-SECBINFHSA-N 240.328 1.325 0 40 BDAB CC(C)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(C)(C)C 84409922 CBKQBZQIVBUQDY-VHSXEESVSA-N 242.363 1.698 0 40 BDAB COc1cccc(CN2CCC3(C2)OCCO3)c1 95431915 RWXUMFYWKHWKLT-UHFFFAOYSA-N 249.310 1.644 0 40 BDAB CNC(=S)N1CCO[C@@H](c2ccccc2)C1 95953162 ANYWIBAVEOHDBB-LLVKDONJSA-N 236.340 1.564 0 40 BDAB CC(=O)c1csc(C(=O)Nc2cnccn2)c1 95944539 BXXNAXYHEOSVSI-UHFFFAOYSA-N 247.279 1.993 0 40 BDAB CC(=O)N(CCc1ccccc1)CC(=O)O 88613594 KTAQAILHRQDFQP-UHFFFAOYSA-N 221.256 1.162 0 40 BDAB in-vitro Cc1ccc2c(c1)c1ncnc(NN)c1n2C 408712453 INHPSCYZPVFANN-UHFFFAOYSA-N 227.271 1.716 0 40 BDAB Cc1nn(C)c2cc(F)c(C(=O)O)c(F)c12 114228960 VWCXVXUMGCSOAE-UHFFFAOYSA-N 226.182 1.858 0 40 BDAB CC(C)c1ccc(CNCC(=O)O)cc1 36723206 AITYTQNNQUOOHT-UHFFFAOYSA-N 207.273 1.984 0 40 BDAB C[C@@H](O)c1cccc(NC2=CC(=O)NC2)c1 524734079 UIRZEJTZYFPGJT-MRVPVSSYSA-N 218.256 1.166 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@@H]2CO)cc1 217671513 GYBGIDIQZMAAIP-OLZOCXBDSA-N 205.301 1.633 0 40 BDAB CCOC(=O)c1c(C)oc2ncn(C)c(=O)c12 37163647 AFRXUKXZPUAANC-UHFFFAOYSA-N 236.227 1.012 0 40 BDAB Cc1ccc(-c2noc(CN)n2)c(C)c1 73640863 SNDUHFTWWLYDGK-UHFFFAOYSA-N 203.245 1.812 0 40 BDAB Cc1ccc(-c2noc(CN)n2)cc1C 73640809 HKNBVTJFLNUKLH-UHFFFAOYSA-N 203.245 1.812 0 40 BDAB C[C@@H]1[C@H](O)c2ccccc2O[C@@H]1N1CCOCC1 31716378 OKPDUQLXEMGSTP-SWHYSGLUSA-N 249.310 1.407 0 40 BDAB O=C1C[C@@H](c2ccccc2Cl)n2ncnc2N1 72175519 DKVDOVRICZQPOY-VIFPVBQESA-N 248.673 1.863 0 40 BDAB Nc1cccn2nc(-c3ccccc3)nc12 32237820 JWQSFUYXSHBRCV-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB COc1cc(CN)c(OC)cc1Cl 71464441 LTFKAPKDWJBBMW-UHFFFAOYSA-N 201.653 1.816 0 40 BDAB CC[C@H](C)N(CC(=O)OC)Cc1nnc(C)o1 225629434 JRBNQEYXXIKRRX-QMMMGPOBSA-N 241.291 1.152 0 40 BDAB c1ccc(CN2CCO[C@@]3(CCNC3)C2)cc1 82344113 OVGRFEKCXSSKFL-CQSZACIVSA-N 232.327 1.251 0 40 BDAB CN(N)c1cc(Br)ccn1 199544852 IATOOGCOVRCROI-UHFFFAOYSA-N 202.055 1.154 0 40 BDAB CCCc1noc(CC2CCNCC2)n1 45893390 CATQWOULQRLHAH-UHFFFAOYSA-N 209.293 1.564 0 40 BDAB Cn1ccnc1SCc1ccn(C)c(=O)c1 42089760 PUTIKNZWOOMXLT-UHFFFAOYSA-N 235.312 1.411 0 40 BDAB CN1CCC(N2CCN[C@@H]3CCCC[C@@H]32)CC1 225713704 WEDOSQOFDUQFFJ-KGLIPLIRSA-N 237.391 1.297 0 40 BDAB O=Cc1ccc(S(=O)(=O)CF)cc1 85391547 PNCPNGCFAASNPP-UHFFFAOYSA-N 202.206 1.200 0 40 BDAB C[Si](C)(C)NCCN[Si](C)(C)C 195763923 AOZQTURTLIEFNQ-UHFFFAOYSA-N 204.466 1.835 0 40 BDAB CCOCCn1ccc(Br)n1 95094187 YHGFTHQODAEMPN-UHFFFAOYSA-N 219.082 1.682 0 40 BDAB CCOC(=O)[C@@H](C)n1cnc(Cl)n1 238855917 UBOZJUKHUFOJFR-RXMQYKEDSA-N 203.629 1.056 0 40 BDAB FC(F)(F)c1ccnn1[C@@H]1CCCNC1 95464160 WBDHZMTUSCULCA-SSDOTTSWSA-N 219.210 1.826 0 40 BDAB COc1ccc2c(c1)CC(=O)N(C)CC2 95933560 NSPWBMQFBSBVIK-UHFFFAOYSA-N 205.257 1.252 0 40 BDAB Cc1ccccc1CN(C)CC(=O)NC1CC1 48354578 KLMWTCHHYLYMNC-UHFFFAOYSA-N 232.327 1.705 0 40 BDAB CN(Cc1ccccc1)C(=O)N1CC(C(=O)O)C1 90033609 ASXSLHMNIFLPBG-UHFFFAOYSA-N 248.282 1.255 0 40 BDAB CCOC(=O)c1cc(N)n(-c2cccnc2)n1 95094639 ZFKXCYCZNODOLH-UHFFFAOYSA-N 232.243 1.026 0 40 BDAB CC[C@@H]([C@H](N)c1cccc(N)c1)S(C)(=O)=O 96524879 KGHKWRCDTXOYRN-WDEREUQCSA-N 242.344 1.092 0 40 BDAB CC(C)(C)OC(=O)N1CSCC[C@@H]1C(=O)O 95836235 BXVMDHQHMAEZRG-SSDOTTSWSA-N 247.316 1.771 0 40 BDAB C[C@@H]1CC[C@H](C(=O)N2C[C@H]3CCC[C@@H]3C2)O1 248229709 QTJYPFUQILWWSA-DDHJBXDOSA-N 223.316 1.812 0 40 BDAB CCn1nccc1CNCc1cc(C)nn1C 256051699 KETSJLLLOASTBA-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB Cc1cc(C(=O)O)ccc1-n1ccnc1 50546249 WXWHCDWFCZWDBS-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB Cn1cc(C(=O)O)c(-c2ccccn2)n1 31885868 WQYDINHISJQINO-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB Cn1nnnc1-c1cccnc1Br 685938463 TXRZXSMJFKPBPF-UHFFFAOYSA-N 240.064 1.035 0 40 BDAB CCn1cnnc1CNC(=O)c1ccc(C)cc1 47021061 MFXVCXDEMBZPDK-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB O=C(NCC1CCC1)[C@@H]1NCCc2ccccc21 49843588 BOPGNIJZSSCABW-CQSZACIVSA-N 244.338 1.790 0 40 BDAB Brc1cnn([C@@H]2CCNC2)c1 51783715 SPBLSBDLHRGAEG-SSDOTTSWSA-N 216.082 1.180 0 40 BDAB in-vitro O=C(NCc1ccco1)C1CCOCC1 58293582 YCVBHUQDAMFVAU-UHFFFAOYSA-N 209.245 1.322 0 40 BDAB C1Cc2nc(C3CC3)nc(N3CCOCC3)c2C1 65288133 FEBGKNVMHADUNF-UHFFFAOYSA-N 245.326 1.679 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@](O)(CN)CC1 953076930 KQEYQCSBPPAXAK-WVSHTKLVSA-N 244.335 1.144 0 40 BDAB CCN(CC(=O)O)[C@H](C)c1cccc(O)c1 83411030 GREZPZDUPYGXEE-SECBINFHSA-N 223.272 1.860 0 40 BDAB COC(=O)CN[C@@H](C1CCCC1)C(F)(F)F 91760115 QFMQDRIOHXKRFD-VIFPVBQESA-N 239.237 1.870 0 40 BDAB CCOCCN(C)[C@H](CO)c1cccc(F)c1 95396848 SQJXLORUXVDONJ-CYBMUJFWSA-N 241.306 1.827 0 40 BDAB CCOC(=O)[C@@]1(C(F)(F)F)C[C@H]1C(=O)O 1690143396 FLYNGOWDBUODRZ-MHTLYPKNSA-N 226.150 1.203 0 40 BDAB CC(=O)OC[C@H]1CSC[C@H]1COC(C)=O 16922934 FVKWBPONHLXITE-AOOOYVTPSA-N 232.301 1.092 0 40 BDAB N=C(N)Cc1ccc(Br)s1 19519074 XXMZLYBDMXWEIK-UHFFFAOYSA-N 219.107 1.989 0 40 BDAB Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccn1 150101358 FBCZBHLFOMPHFB-UHFFFAOYSA-N 243.222 1.803 0 40 BDAB COC(=O)c1cnc(Cl)cc1N(C)C 206696236 DPFHNBKUWLAAIA-UHFFFAOYSA-N 214.652 1.588 0 40 BDAB C[C@@H](c1nccs1)N1CCC[C@@H](CO)C1 100191384 VLGMOLAFUBVKKH-VHSXEESVSA-N 226.345 1.908 0 40 BDAB C[C@H]1CC(=O)N=C(SC(=O)c2ccco2)N1 6469017 IBPXGNMMDLFZDB-LURJTMIESA-N 238.268 1.417 0 40 BDAB CC1(C)CCSC[C@]12OC[C@H](CN)O2 134982570 DCKVYYCQHXITIP-WCBMZHEXSA-N 217.334 1.220 0 40 BDAB Oc1nnc(C(F)(F)F)n1C[C@H]1CCCO1 585651367 OLKUCKJAQQOPSZ-RXMQYKEDSA-N 237.181 1.182 0 40 BDAB CC(=O)N1CCN(C(C)=O)C2(CCCCC2)C1 6590323 AZMAUFNSTDXFHV-UHFFFAOYSA-N 238.331 1.400 0 40 BDAB Cc1cc(C)n2cc(CN3CCOCC3)nc2n1 20103908 TURRKXGRPJQNPQ-UHFFFAOYSA-N 246.314 1.178 0 40 BDAB FC(F)(F)COc1ccc(-n2ccnc2)nn1 110736 DDCRLTPWMYQMDD-UHFFFAOYSA-N 244.176 1.603 0 40 BDAB CC(C)NC(=O)c1nn(C)c(=O)c2ccccc12 1422672 UPAKEYCYLNWGKI-UHFFFAOYSA-N 245.282 1.072 0 40 BDAB Cc1oncc1CN(C)[C@H]1COC[C@H]1F 585296512 ATCQMFDXBDQGBO-ZJUUUORDSA-N 214.240 1.152 0 40 BDAB COCCNC(=O)c1ccc(Cl)c(N)c1 20193610 KYMAFAXMZBNNQH-UHFFFAOYSA-N 228.679 1.298 0 40 BDAB in-vitro CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)O 20285171 KOTSMFCVHBPFCV-SECBINFHSA-N 213.277 1.402 0 40 BDAB CC(C)n1cnnc1S[C@H]1C[C@@H](C)OC1=O 40463002 KBXCPNRLVPCVLG-SFYZADRCSA-N 241.316 1.655 0 40 BDAB O=c1[nH]c2cc(F)ccc2n2cccc12 59043220 IFIFQSYLTXLZKK-UHFFFAOYSA-N 202.188 1.920 0 40 BDAB CC(C)CNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 36650410 KJTPYFSBTLIESM-ZWNOBZJWSA-N 249.310 1.987 0 40 BDAB NOCC(=O)Nc1ccc(Cl)cc1 2559847 YXZLEVOUQXIRER-UHFFFAOYSA-N 200.625 1.169 0 40 BDAB C[C@@H](NC(=O)CCc1ccco1)[C@H]1CCCO1 40509006 BBJDNGNRILKFAR-ZYHUDNBSSA-N 237.299 1.896 0 40 BDAB NC(=O)CCN1CCC[C@@H]1c1ccsc1 40528257 FDCYHKXTDUEFMC-SNVBAGLBSA-N 224.329 1.760 0 40 BDAB CCNCC(=O)Nc1ccc(C(=O)OC)cc1 1671437 VIRGYLGTPAHEMU-UHFFFAOYSA-N 236.271 1.021 0 40 BDAB COc1cc2c(c(OC)c1OC)CCNCC2 20593959 GXKGSTKQWIGJQT-UHFFFAOYSA-N 237.299 1.401 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccccc1F 2897291 ANZKNANQTBYIQE-YVMONPNESA-N 222.244 1.171 0 40 BDAB CCCCc1noc([C@@H]2CCCNC2)n1 57340774 MFLJZBDCKNCFEL-SECBINFHSA-N 209.293 1.879 0 40 BDAB O=C(Nc1ncccn1)[C@@H]1CC=CCC1 21210556 MGSMNHIJVPCWHF-SECBINFHSA-N 203.245 1.771 0 40 BDAB COC(=O)Cn1c(=N)sc2cc(F)ccc21 11919950 VQJXVHFTYZCRAT-UHFFFAOYSA-N 240.259 1.494 0 40 BDAB Cc1nnc(NC(=O)/C=C/c2cccnc2)s1 29839274 NMYBVYNMHKMRBY-SNAWJCMRSA-N 246.295 1.893 0 40 BDAB CCC[C@H](NC(=O)C1=CCCCO1)C(=O)OC 91142214 GGBYSFFREGVGDF-VIFPVBQESA-N 241.287 1.139 0 40 BDAB N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 54918275 PZUCLSJXDPWBSQ-ZDUSSCGKSA-N 244.294 1.466 0 40 BDAB COCCNC(=S)N1[C@H](C)CCC[C@H]1C 2770762 DGZAUHRPXBXTLA-NXEZZACHSA-N 230.377 1.770 0 40 BDAB Cc1nn(C)cc1C(=O)NCc1ccc(F)cc1 2764880 STRHWYFCUHGDSN-UHFFFAOYSA-N 247.273 1.798 0 40 BDAB Cn1ccc(CN2CCc3ccccc32)cc1=O 42112712 AMOXVNMVTYXUTG-UHFFFAOYSA-N 240.306 1.948 0 40 BDAB NC(=O)c1cnc(N2CCCC2)c(Cl)c1 47254942 OJASYAVSSXQUJM-UHFFFAOYSA-N 225.679 1.434 0 40 BDAB Cc1cc(/C=C2/NC(=O)NC2=O)cc(C)c1O 814632 ZDHTWGYXBAWHRC-WEVVVXLNSA-N 232.239 1.189 0 40 BDAB CSCc1cccc(C(=O)Nc2nc[nH]n2)c1 23142063 NQKCNAYCTUVXRE-UHFFFAOYSA-N 248.311 1.920 0 40 BDAB CN(Cc1ccccn1)[C@@H]1CCC[C@H]2CNC[C@@H]21 104952895 ZEFJJZJDPDVJSI-AEGPPILISA-N 245.370 1.902 0 40 BDAB Cn1cc(CNc2ccccc2F)nn1 54858626 INARAHWFHNJMPD-UHFFFAOYSA-N 206.224 1.566 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1cccc(F)c1 20473664 POVPDMAHGLFIPM-NSHDSACASA-N 224.279 1.425 0 40 BDAB CC(C)(CNC(=N)N)N1CCc2ccccc2C1 58326823 RDGYILQGUZTIFQ-UHFFFAOYSA-N 246.358 1.306 0 40 BDAB NCCNC(=O)Nc1cccc(Cl)c1 37902514 PMYBKRDWXCYHGQ-UHFFFAOYSA-N 213.668 1.420 0 40 BDAB Cc1ccccc1CC(=O)N1C[C@@H](C)N[C@H](C)C1 70076042 QCKLIBUGLNBZBK-CHWSQXEVSA-N 246.354 1.746 0 40 BDAB CCOC(=O)c1sc2nnnc(O)c2c1C 3888574 HSBFDKNBQHHPJB-UHFFFAOYSA-N 239.256 1.277 0 40 BDAB O=C(O)c1cc(=O)c2ccc(F)cc2[nH]1 13821173 FIUJIDDTLWFHTJ-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB in-vitro O=C1OC(c2ccccc2)=N/C1=C1\CCCN1 6566832 JYRSHRFHFDKAKO-ZHACJKMWSA-N 228.251 1.585 0 40 BDAB COc1cccc(NC(=O)c2csnn2)c1 8673474 NODXBPGEJQYAJF-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB CCn1nc(C)c(-c2nnc(N)s2)c1F 408717820 VWIDPNLSHPMCAD-UHFFFAOYSA-N 227.268 1.451 0 40 BDAB O=C(N[C@H]1CCSC1=O)C1CCCCC1 5897173 JKQDJCUXWWIOCI-VIFPVBQESA-N 227.329 1.715 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccc(Cl)cc1 7444180 PVQXYKIAPHKJJV-MRVPVSSYSA-N 226.707 1.646 0 40 BDAB CCCCc1noc(CSc2cn[nH]n2)n1 89954890 LZERESLMNPXNAU-UHFFFAOYSA-N 239.304 1.823 0 40 BDAB CCc1c(C)[nH]c([C@@](C)(N)CC)nc1=O 70948770 SKCJYXKKFAZHCF-NSHDSACASA-N 209.293 1.225 0 40 BDAB CCCCc1c(O)nc2n(c1=O)CCS2 9190204 HZUPJSQOYPZRNV-UHFFFAOYSA-N 226.301 1.397 0 40 BDAB COC[C@H]1CN(Cc2sccc2C)CCO1 93528616 RUYGVTVHAJKNPZ-LLVKDONJSA-N 241.356 1.904 0 40 BDAB O=C(Oc1ccccc1)N1CCNCC1 19815551 NENLIGJPMYKXNE-UHFFFAOYSA-N 206.245 1.091 0 40 BDAB Cc1nsc(NCc2noc(C)n2)n1 78263636 OCLZYYXVIDOSTD-UHFFFAOYSA-N 211.250 1.150 0 40 BDAB CCCCN(C)Cc1cn2cccnc2n1 78241804 MXKZLOLBYGJJDB-UHFFFAOYSA-N 218.304 1.961 0 40 BDAB CCc1nc(CNC(=O)[C@H]2C[C@H]2C)cs1 71886500 CZYPSOOAYABBKL-APPZFPTMSA-N 224.329 1.978 0 40 BDAB O[C@@H](CNc1ccccn1)COCC1CC1 71899539 DPCRPASHOUVBEH-NSHDSACASA-N 222.288 1.281 0 40 BDAB COc1c(NC(=O)N[C@H]2C[C@H]2C)c(C)nn1C 97081527 JRWKZQAFVXVNHY-SVRRBLITSA-N 238.291 1.267 0 40 BDAB C[C@@H](NC(=O)c1sccc1Cl)C(=O)O 87720842 VROTXCCZFDIUBU-SCSAIBSYSA-N 233.676 1.604 0 40 BDAB Oc1ccc(Br)cc1-c1nnn[nH]1 95218826 OUYCKVCLMNETIA-UHFFFAOYSA-N 241.048 1.335 0 40 BDAB Cc1cc(C(=O)N2CCC[C@]2(C)C(=O)O)no1 79478497 QZFBAISMZCLAHY-LLVKDONJSA-N 238.243 1.062 0 40 BDAB Cc1nn(CC(=O)O)cc1-c1ccccc1 98095727 HWRMEDYGDFDNTA-UHFFFAOYSA-N 216.240 1.943 0 40 BDAB in-vitro CCc1nnnn1CCCc1cccc(OC)c1 95961164 FYHXXNFNSDBBCF-UHFFFAOYSA-N 246.314 1.877 0 40 BDAB O=C(O)c1[nH]c(=O)[nH]c1-c1ccccc1 21986634 WIVXJYKYHMLEEO-UHFFFAOYSA-N 204.185 1.068 0 40 BDAB COCCOC(=O)Cc1cccc(N)c1 20154997 VSSHSFMVZZBENJ-UHFFFAOYSA-N 209.245 1.001 0 40 BDAB Cc1c(Cl)cccc1-n1cc(C(=O)O)nn1 20216577 YIODFVUMORKALK-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB CC(=O)OC[C@@H](Cc1ccccc1)C(=O)O 34304856 XMLOIFZEDYSEGK-LLVKDONJSA-N 222.240 1.493 0 40 BDAB COCc1nc(-c2ccco2)cc(=O)[nH]1 72209949 PEXWCMQJZLUDAH-UHFFFAOYSA-N 206.201 1.176 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)[C@@H](C)N 72208286 FPKGPEIWGVFPBT-KOLCDFICSA-N 206.289 1.254 0 40 BDAB CCc1nc(N2CCCC2)c2c(n1)c(C)nn2C 32650726 VHLJKNYGHLEWGR-UHFFFAOYSA-N 245.330 1.834 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(O)cc1 71288831 JWXIYPMKGVLRTJ-NXEZZACHSA-N 249.266 1.688 0 40 BDAB Cc1nnc2n1N[C@@H](c1ccccc1)CS2 36152423 QJXZWLINDPUREM-SNVBAGLBSA-N 232.312 1.977 0 40 BDAB CC[C@H](N)c1cnc(N2CCOCC2)cc1C 72223557 PVRUMSDRFCSJBE-LBPRGKRZSA-N 235.331 1.636 0 40 BDAB CC(=O)N1CCC[C@@H](c2cccc(N(C)C)n2)C1 72357025 ZLZWAVKEJJLXSD-GFCCVEGCSA-N 247.342 1.874 0 40 BDAB N[C@@H]1C(=O)N(c2ccc(F)cc2)[C@H]1c1ccco1 72227215 ZQPGBXZKMDIHCU-RYUDHWBXSA-N 246.241 1.834 0 40 BDAB CCCC(=O)N1CCC[C@@H](c2ccnc(N)n2)C1 72350742 ISRZXSVTBPUFLU-SNVBAGLBSA-N 248.330 1.565 0 40 BDAB CC(C)N(CCN)[C@@H](C)c1cnccn1 79422331 LTPCDOIJYWPWSZ-JTQLQIEISA-N 208.309 1.207 0 40 BDAB COCCOCC(=O)Oc1cc(C)ccc1F 78125856 WGMJTSYOSGKHEN-UHFFFAOYSA-N 242.246 1.703 0 40 BDAB CN(CC1CCOCC1)C[C@H]1CCCN1 42783469 VUZSRWXVKPAUAR-GFCCVEGCSA-N 212.337 1.097 0 40 BDAB Cc1ccc2oc(=O)c(C(=O)NC3CC3)cc2c1 226036062 ABGXZVRYZGYRLV-UHFFFAOYSA-N 243.262 1.994 0 40 BDAB Cc1nc(-c2ccncc2)ncc1C(=O)O 43557917 PEHHSIAYMQTOOK-UHFFFAOYSA-N 215.212 1.545 0 40 BDAB CC(=O)N1CCN(C(=O)c2ccccc2C)CC1 41397723 KMFCZCHWGKNWCT-UHFFFAOYSA-N 246.310 1.299 0 40 BDAB Cc1cc(C(=O)N(CC(N)=O)C(C)C)cs1 225491494 WKOMTIGKLRJIFZ-UHFFFAOYSA-N 240.328 1.392 0 40 BDAB Nc1ccc(F)c2nc(C(=O)O)ccc12 85399892 BYSCYOACPPFLGO-UHFFFAOYSA-N 206.176 1.654 0 40 BDAB CCc1c[nH]c(=O)c(Br)c1O 225739923 MZQRAGAVJVDCCK-UHFFFAOYSA-N 218.050 1.405 0 40 BDAB CN1CCC[C@H](C(=O)N2CCc3ccccc32)C1 82321795 VDAPXHHTACNXHX-ZDUSSCGKSA-N 244.338 1.918 0 40 BDAB N[C@H](CN1CCC[C@@H]1CO)c1ccccc1 96523467 GFVQRGJVAZDQEI-CHWSQXEVSA-N 220.316 1.143 0 40 BDAB CN([C@H]1CCc2ccccc2C1)S(C)(=O)=O 98010205 DOFAGJCJVZLPHZ-LBPRGKRZSA-N 239.340 1.435 0 40 BDAB Cc1cc(C(=O)N[C@H]2CC=CCC2)no1 98012511 UCXJTMQFLGELKG-VIFPVBQESA-N 206.245 1.822 0 40 BDAB Cc1n[nH]c(C)c1CCCN1CCC[C@H](N)C1 96523539 HBAVAFDSHYELPT-LBPRGKRZSA-N 236.363 1.382 0 40 BDAB CC(C)(C)Cn1ccc([C@@H](O)CCO)n1 242400336 AUWHENGWWWIGFS-JTQLQIEISA-N 212.293 1.345 0 40 BDAB O=C(c1ccccc1)N1CC(c2ccncn2)C1 257246605 IUVMYZLDUQEKQX-UHFFFAOYSA-N 239.278 1.716 0 40 BDAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]2C[C@H]12 261508517 UCZGUPXEYDZQBP-IWSPIJDZSA-N 241.287 1.415 0 40 BDAB CCc1nc(C)ccc1OCc1nnn(C)n1 289384138 LPTGQSDFVQZPIE-UHFFFAOYSA-N 233.275 1.055 0 40 BDAB Cc1c(Br)n[nH]c1C(=O)O 82320290 CUBJTYQPUOFEIA-UHFFFAOYSA-N 205.011 1.179 0 40 BDAB in-vitro O[C@@H]1CCOC[C@@H]1OCc1ccccc1 44191553 DBJPKMLQQDMSQY-NEPJUHHUSA-N 208.257 1.353 0 40 BDAB in-vitro O=C(O)CCOc1cc(F)cc(F)c1 54931855 NJDIMXHZLXGAEW-UHFFFAOYSA-N 202.156 1.818 0 40 BDAB CC(=O)c1c(N)sc2c1CCN(C)C2 83744536 FAUHWXMLCUNGNK-UHFFFAOYSA-N 210.302 1.521 0 40 BDAB in-vitro Cc1ccc(CC(=O)NC[C@@H](C)C(=O)O)s1 89656504 VLLLWWCZPZRVSG-SSDOTTSWSA-N 241.312 1.436 0 40 BDAB C[C@H]1CCCC[C@H]1NCCCCS(C)(=O)=O 97096382 XFWBBLBDEJZYHJ-NWDGAFQWSA-N 247.404 1.980 0 40 BDAB COc1ccc(C[C@]2(O)CCNC[C@H]2C)cc1 1083806292 DWDRZTHIFMVWRW-BXUZGUMPSA-N 235.327 1.598 0 40 BDAB CC(=O)Oc1ccc2cc(C(=O)O)c(=O)oc2c1 57540 JPSXXVSPZSKYBA-UHFFFAOYSA-N 248.190 1.417 0 40 BDAB CC(C)(C)C(=O)NCCn1ccn2nccc12 206740839 RVZDXSNBVKFTMB-UHFFFAOYSA-N 234.303 1.298 0 40 BDAB Cc1ccccc1CC(C(=O)O)C(=O)O 2557978 YVWCGEMMBLBBOC-UHFFFAOYSA-N 208.213 1.323 0 40 BDAB Cc1[nH]c(C(=O)O)c(C)c1C(=O)OC(C)C 3340137 BUDAPQLSIBPJFI-UHFFFAOYSA-N 225.244 1.895 0 40 BDAB in-vitro O[C@H](CN1CCCCC1)c1ccncc1 5940958 WHHNFJHZZRKLIW-GFCCVEGCSA-N 206.289 1.601 0 40 BDAB CN(C)[C@@H]1CCC[C@@H]1Oc1cnccn1 143959557 LTJZFRTUCJVUAC-ZJUUUORDSA-N 207.277 1.338 0 40 BDAB COC1CN(C(=O)Nc2cccs2)C1 238896277 RBSYURWWSXFKSX-UHFFFAOYSA-N 212.274 1.611 0 40 BDAB CC1=Nc2ccc(S(=O)(=O)O)cc2C1 1776010756 YJGJQXYTPLRRCI-UHFFFAOYSA-N 211.242 1.582 0 40 BDAB Cc1ccccc1OC[C@@H]1CNCCO1 11587385 VUMNCOIUUGRFQR-NSHDSACASA-N 207.273 1.362 0 40 BDAB COC(=O)c1nn(-c2ccc(C)c(C)c2)nc1C 15014900 QGRCBMNYAZHRJJ-UHFFFAOYSA-N 245.282 1.979 0 40 BDAB CC[C@@H](C)NC(=O)COc1ccc(C=O)cc1 19990023 JXLYBLDVHQPLJE-SNVBAGLBSA-N 235.283 1.793 0 40 BDAB NN[C@@H](c1ccc(F)cc1)C(F)(F)F 161782335 PAHATTDYPMJTLB-ZETCQYMHSA-N 208.158 1.892 0 40 BDAB C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 201117444 RDFVWJDTLMKIGI-WKEGUHRASA-N 215.249 1.374 0 40 BDAB C[C@@H](O)[C@@H](c1ccccc1)S(C)(=O)=O 1725654 KADMBHWTDUSWJI-SCZZXKLOSA-N 214.286 1.153 0 40 BDAB COc1ccc(/C=C2/NC(=O)NC2=S)cc1 5526830 ZBDJAWKHXMMSQP-RMKNXTFCSA-N 234.280 1.676 0 40 BDAB COCC(=O)N[C@H](C)Cc1ccc2c(c1)CCO2 225596151 FXPZKVYJDYQFCV-SNVBAGLBSA-N 249.310 1.315 0 40 BDAB NC[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 19669675 QGNPFXXHTXAAGL-SSDOTTSWSA-N 226.226 1.276 0 40 BDAB CC1(C)[C@@H]2CC[C@]13C[S@](=O)[N@]1O[C@]13C2 1857777866 QNQFARAPCHKANC-SRLZDQKOSA-N 213.302 1.434 0 40 BDAB O=C(NCC(F)(F)F)c1ccc2[nH]cnc2c1 29816257 DVWYGOIDMQQMKP-UHFFFAOYSA-N 243.188 1.855 0 40 BDAB in-vitro COC(=O)c1nc(O)c(Cl)cc1Cl 1775953841 QTPJXVPMFQUUEI-UHFFFAOYSA-N 222.027 1.881 0 40 BDAB c1csc(CCNc2ccc3nncn3n2)c1 27748092 OSPMJGVFMOZQSO-UHFFFAOYSA-N 245.311 1.840 0 40 BDAB CC(C)(C)c1cc(=O)n2c(n1)SCC2 2086923616 BPQHAAVDYSVCTN-UHFFFAOYSA-N 210.302 1.647 0 40 BDAB CN1CCC2(C1)CN(C(=O)[C@]1(C)CC=CCC1)C2 1565549325 VLLAMFRLKSKPTC-CQSZACIVSA-N 248.370 1.897 0 40 BDAB CN1CCC[C@H](COc2nccs2)C1 585650831 GCKHVAMXYNSURN-VIFPVBQESA-N 212.318 1.864 0 40 BDAB CC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1 9701366 ABEDTIBSDLMYFY-UHFFFAOYSA-N 247.210 1.424 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@@H]1CN 26895810 GLFBPDDMMVIVQJ-YPMHNXCESA-N 204.317 1.713 0 40 BDAB in-vitro COC(=O)Nc1ccc(C(=O)N(C)C)cc1 30806187 ISDQXKQXWZNCQF-UHFFFAOYSA-N 222.244 1.567 0 40 BDAB CCCN1CN(Cc2ccco2)CNC1=S 20171991 MJEVQWAEAMBQIF-UHFFFAOYSA-N 239.344 1.597 0 40 BDAB CCCNC(=O)Nc1ccc(CC(=O)O)cc1 20256565 OEHONRFHRZZZLP-UHFFFAOYSA-N 236.271 1.845 0 40 BDAB Cc1cc(O)n(-c2cccc(C(=O)O)c2)n1 100487809 RHGNQQFSCGTZBC-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB Cc1cn2c(C=O)c(-c3nonc3C)nc2s1 1857794195 NTXWTRPWFCKHMP-UHFFFAOYSA-N 248.267 1.875 0 40 BDAB CCCCNC(=O)c1cccc(-n2cnnn2)c1 11690369 QAILMZRRFJVPJP-UHFFFAOYSA-N 245.286 1.192 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)N1CCCCC1)C(=O)O 40532342 SWKZVMLAOSAPKN-NXEZZACHSA-N 242.319 1.681 0 40 BDAB CC(=O)Oc1cc2oc(O)c[n+]2c2ccccc12 1582341 KNDZHDPRXPMXEU-UHFFFAOYSA-O 244.226 1.802 0 40 BDAB O=C(O)C12C[C@@H]3C[C@@H](CC(O[N+](=O)[O-])(C3)C1)C2 2005654 MMKIPPCYRFXALZ-JZVMUCMXSA-N 241.243 1.618 0 40 BDAB Cc1cccc(CNC(=O)CCn2cccn2)c1 20602991 PRHPVICPKTYVBS-UHFFFAOYSA-N 243.310 1.898 0 40 BDAB CC1=NN2C(=O)[C@H](C)SC2=NC(C)(C)C1 6480744 YGAHSFQIIMCRIO-ZETCQYMHSA-N 225.317 1.865 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)no1 101831312 IHGZQBCJDXDNEH-ZOFUNIGCSA-N 246.266 1.685 0 40 BDAB CN[C@@H](CN)c1ccc(C(F)(F)F)cc1 50269830 RLWOABABNDOCBI-VIFPVBQESA-N 218.222 1.925 0 40 BDAB O=C(CC1CCCC1)N1CCC[C@@H](CO)C1 32720108 UYGCJSVERBLCPT-GFCCVEGCSA-N 225.332 1.798 0 40 BDAB O=C(O)c1cnc(C2CCCCC2)[nH]c1=O 50102980 KRTPMMPSWNLACG-UHFFFAOYSA-N 222.244 1.516 0 40 BDAB C[C@H](CC(=O)O)S(=O)(=O)c1ccc(F)cc1 11968215 VKSJLNGCOQANCQ-SSDOTTSWSA-N 246.259 1.463 0 40 BDAB in-vitro O=C(NCc1ccco1)c1ccc(=O)oc1 545945 FMGIKUUNEULXBJ-UHFFFAOYSA-N 219.196 1.163 0 40 BDAB CN(C)C(=O)COc1ccc(N)cc1Cl 22222826 QMIBJUDMZKMKNM-UHFFFAOYSA-N 228.679 1.389 0 40 BDAB in-vitro CCCCCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 41903565 RHNPUUAQZVWLMD-NSHDSACASA-N 247.360 1.260 0 40 BDAB CC[C@@H](C(=O)O)N1CCc2ccccc21 37374297 OVAHGWFSWLJLTR-JTQLQIEISA-N 205.257 1.912 0 40 BDAB OC[C@H]1[C@H]2C[C@@H](c3ccccc32)[C@H]1CO 100252586 NANBPTSGJWATPQ-ZDEQEGDKSA-N 204.269 1.488 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@](C)([C@@H](O)C1)C2(C)C 100748312 UZTVZAOJYMTJTR-ZWKOPEQDSA-N 225.332 1.652 0 40 BDAB O=C(O)[C@@H]1C[C@H]2C(c3ccccc3)=NO[C@@H]2C1 12338537 VSFAUFULKMAMRL-GMTAPVOTSA-N 231.251 1.900 0 40 BDAB c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@@H]3C1 100005088 JQSHBVHOMNKWFT-IUCAKERBSA-N 211.268 1.804 0 40 BDAB in-man CC(=O)Oc1cccc2ccc(C=O)nc12 34797552 UOMDBQMIKVIOME-UHFFFAOYSA-N 215.208 1.973 0 40 BDAB in-vitro CN(CCC(=O)NC(N)=O)C1CCCCCC1 44892049 VSMCUNBJOAUKPC-UHFFFAOYSA-N 241.335 1.226 0 40 BDAB O=C(COc1ccccc1)Nc1ccc[nH]c1=O 58280648 PCSZSUNFFMUBQO-UHFFFAOYSA-N 244.250 1.392 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)[C@H]1CSCN1 36135677 SLVQPNCXOMFYSP-NXEZZACHSA-N 230.377 1.590 0 40 BDAB in-vitro CNCCCNC(=O)c1ccc2c(c1)CCC2 36280047 SQYURKGAKWZNTI-UHFFFAOYSA-N 232.327 1.515 0 40 BDAB CC(C)[C@H](C)NC(=O)c1ccnc(N(C)C)c1 36392364 MXWFAJFCUBQTJE-JTQLQIEISA-N 235.331 1.922 0 40 BDAB C=CC(=O)N(C[C@H]1CCCO1)[C@@H]1CCSC1 37830991 XHOBDDCTFWNSBS-GHMZBOCLSA-N 241.356 1.686 0 40 BDAB CCOc1ccccc1CN1CC[C@H](N)C1 39098837 DTFIYULXVYIYQR-LBPRGKRZSA-N 220.316 1.618 0 40 BDAB O=c1[nH]nc(SCc2ccno2)n1C1CC1 8324644 BIFJNBJCVPEUFF-UHFFFAOYSA-N 238.272 1.187 0 40 BDAB CCOC(=O)/C=C/c1ccc(-n2cncn2)cc1 69487502 OAGCZNLDNAJHQT-VMPITWQZSA-N 243.266 1.844 0 40 BDAB NNc1nccn2nc(-c3ccccc3)cc12 70459100 BCWRLYYCBURYAP-UHFFFAOYSA-N 225.255 1.682 0 40 BDAB CC[C@H](C)NC(=O)N[C@H](CC(C)C)C(=O)O 15996793 GQSHCXPRESFZAS-DTWKUNHWSA-N 230.308 1.583 0 40 BDAB Cc1cc(C(=O)N[C@H]2CCCNC2)ccc1F 63055880 FENHWVQRRDPGLL-NSHDSACASA-N 236.290 1.616 0 40 BDAB CC(C)c1nc(NCc2cccnc2)n(C)n1 97147960 RJDLNFNDZIYYOP-UHFFFAOYSA-N 231.303 1.946 0 40 BDAB CNC(C)(C)CNC(=O)Nc1ccccn1 84326112 HWTTUOMKAKJORT-UHFFFAOYSA-N 222.292 1.201 0 40 BDAB Cc1cccc(CS(=O)(=O)[C@@H](C)[C@@H](C)O)c1 76065231 OEJFFCGVTKDEQO-MNOVXSKESA-N 242.340 1.679 0 40 BDAB CCOC(=O)CCCCN1CCC[C@@H](OC)C1 95399803 XSPGIACTGQXVSE-GFCCVEGCSA-N 243.347 1.831 0 40 BDAB COC(=O)C[C@@H](NC(=O)C1CC=CC1)C1CC1 89400586 ABOODGLLPSLSCZ-LLVKDONJSA-N 237.299 1.411 0 40 BDAB Cc1noc(C)c1N(C)CCn1cncn1 89532495 DCQUJRSKRHLDTG-UHFFFAOYSA-N 221.264 1.019 0 40 BDAB CCc1noc2nc(C)cc(C(=O)O)c12 62710634 NXIMYQMGSWHRMT-UHFFFAOYSA-N 206.201 1.792 0 40 BDAB C[C@@H](N)CCNC(=O)OCc1ccccc1 39952291 BCEXTNLECRJBLD-SNVBAGLBSA-N 222.288 1.650 0 40 BDAB in-vitro O=C(O)[C@H]1CS[C@H](C2CCCC2)N1 35572343 WPLZIGHQZCIPCK-HTQZYQBOSA-N 201.291 1.292 0 40 BDAB COc1ccc(-c2noc(N)c2C(N)=O)cc1 35572262 LMWGKTSKECZQDJ-UHFFFAOYSA-N 233.227 1.031 0 40 BDAB CC(C)Cn1nccc1-c1nnc(N)s1 408717813 VQCHZDSLBJSBHL-UHFFFAOYSA-N 223.305 1.640 0 40 BDAB NCc1c(-c2ccccc2)cc[nH]c1=O 72226560 RSRHPIMJKVTMNF-UHFFFAOYSA-N 200.241 1.501 0 40 BDAB CCOC(=O)[C@H]1CC[C@H](C(F)(F)F)NC1 79035404 BMBTXOVEYNKLNZ-NKWVEPMBSA-N 225.210 1.480 0 40 BDAB O=C1O[C@H]2CCN(Cc3ccccc3)[C@H]1C2 100376429 QAQFBKCSARAZMH-RYUDHWBXSA-N 217.268 1.576 0 40 BDAB CCC[C@@H](N)C(=O)N(C)Cc1ccc(C)o1 36873239 PNHSVHUSUFJFAO-LLVKDONJSA-N 224.304 1.674 0 40 BDAB CC(C)[C@@H]1CC(=O)NC2=C1C(=O)OC2(C)C 72324800 XRLDLFOQCUEXSX-ZETCQYMHSA-N 223.272 1.368 0 40 BDAB biogenic CC(C)N1CCC[C@H]1c1cc(CO)[nH]n1 72356942 MLCLQIROWHTHOE-NSHDSACASA-N 209.293 1.447 0 40 BDAB CCS(=O)(=O)C[C@@H](C(N)=S)C1CCCC1 217763255 HXHQDONKDFMZBF-SECBINFHSA-N 249.401 1.514 0 40 BDAB O=C([C@H]1C[C@H]1c1ccc(F)cc1)N1CCNCC1 38478385 UBUQVJPGLZRQIQ-STQMWFEESA-N 248.301 1.361 0 40 BDAB CC(C)N(CC(=O)O)[C@@H](C)c1nccs1 79421931 BJEHSCMZCJKLOZ-QMMMGPOBSA-N 228.317 1.999 0 40 BDAB COc1ccc([C@H]2CC(N)=NN2C)cc1 222547237 VGMSYGPZBZMYFP-SNVBAGLBSA-N 205.261 1.344 0 40 BDAB CCOC(=O)CNOCc1ccccc1 40442789 VUNWPYHQSZNZHU-UHFFFAOYSA-N 209.245 1.271 0 40 BDAB CN(C)c1ccc(C(=O)c2ccncc2N)cc1 199712088 XCXPJBYTFPAVND-UHFFFAOYSA-N 241.294 1.961 0 40 BDAB O=C(Nc1ccccn1)c1cc2n(n1)CCCO2 85555230 HKEVUKQYJJCRMQ-UHFFFAOYSA-N 244.254 1.313 0 40 BDAB COc1ccc(-c2noc(C)n2)cc1N 82532260 CIRSAOLDDAJSKK-UHFFFAOYSA-N 205.217 1.636 0 40 BDAB Cc1ccc(Cc2cn(C)c(N)n2)cc1 199550965 KEMZWLRUIFKBMX-UHFFFAOYSA-N 201.273 1.902 0 40 BDAB CCOC(=O)[C@H]1CC(=O)c2nc(C)n(C)c2C1 95921734 HKPGRHDKIAXGQB-MRVPVSSYSA-N 236.271 1.037 0 40 BDAB CCOc1ccccc1N(C)Cc1nncn1C 95438037 NPSVSOKXMIPECG-UHFFFAOYSA-N 246.314 1.850 0 40 BDAB Cc1nnc(CS[C@H]2CCO[C@H]2C)o1 96484281 IYJWZOQUYLYZJI-XPUUQOCRSA-N 214.290 1.789 0 40 BDAB Cc1ccc(N2C[C@@]3(CCNC3)CC2=O)s1 96077959 QHHZPWUNRULBOP-LBPRGKRZSA-N 236.340 1.773 0 40 BDAB CCOC(=O)c1cc(N)nc(C(F)(F)F)c1 95761681 BRTRYTHXRWYCHG-UHFFFAOYSA-N 234.177 1.859 0 40 BDAB COC(=O)Cc1ncnc2ccccc12 261244522 CUARYWRSKRLIMT-UHFFFAOYSA-N 202.213 1.345 0 40 BDAB CC(C)Cn1ccnc1NC(=O)c1ccnn1C 299620348 LBKLXTZGWFJVSZ-UHFFFAOYSA-N 247.302 1.525 0 40 BDAB C[C@@]1(CO)C[C@](C)(C(=O)O)C[C@](C)(CO)C1 675029985 FLLYGZVTFCWJQK-ZSBIGDGJSA-N 230.304 1.258 0 40 BDAB Cc1cc(C(=O)NC(C2CC2)C2CC2)no1 42012321 GAJLFMAGCIHHSP-UHFFFAOYSA-N 220.272 1.901 0 40 BDAB Cn1cc(CCNC(=O)NCc2ccoc2)cn1 46993475 VQBVLMFIQUQAKR-UHFFFAOYSA-N 248.286 1.055 0 40 BDAB CN(C)c1ccc(NC(=O)[C@@H]2CCOC2)nc1 49475609 GICPPWLUPSXEEE-SECBINFHSA-N 235.287 1.123 0 40 BDAB CCNC(=O)C1CCN(CC(C)C)CC1 58246607 SVLHNXRZMIFDRM-UHFFFAOYSA-N 212.337 1.491 0 40 BDAB O=C(O)c1ccc2nc(C3CC3)cn2c1 68907578 XSZPNRMOTPYDRZ-UHFFFAOYSA-N 202.213 1.910 0 40 BDAB COCCNC(=O)NCc1cc2ccccc2[nH]1 58478845 IHEKTBQMPPPUDB-UHFFFAOYSA-N 247.298 1.614 0 40 BDAB CC(C)Cn1nc(N)cc1Br 953000024 KJUKNTPKDZRHFT-UHFFFAOYSA-N 218.098 1.884 0 40 BDAB COc1ccc(NC(=O)[C@@]2(C)CCCN2)cc1 79510001 DLMCYMLRKBIBRZ-CYBMUJFWSA-N 234.299 1.776 0 40 BDAB Cc1cccc(N2CCN(C(=O)C3CC3)CC2)n1 547465056 VOYRKQJIDIQJOY-UHFFFAOYSA-N 245.326 1.449 0 40 BDAB CS/C=C/C(=O)N[C@H]1CSC1(C)C 306337102 TXPZAQURZMWKRP-KPJROHGDSA-N 217.359 1.873 0 40 BDAB Cc1ncnc(C(=O)Nc2cccnc2)c1C 1888847527 QHTGNTBSAVGCJE-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB O=C1OCC[C@]12CCCCC21OCCO1 5413391 BNGZLMPJYDXLIN-SNVBAGLBSA-N 212.245 1.237 0 40 BDAB O=C1CN2Cc3c(sc4c3CCCC4)N=C2N1 16940661 YQZXTKDIHWCCEN-UHFFFAOYSA-N 247.323 1.560 0 40 BDAB CCN(CC)CCNCc1ccccn1 19919685 NTYBDAULOJMFNT-UHFFFAOYSA-N 207.321 1.513 0 40 BDAB O=C(O)c1ccc(OCc2ncon2)cc1 20253490 LQWUPQXQTYKNSK-UHFFFAOYSA-N 220.184 1.347 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](O)CC1(C)C 259216800 QPFBIIJUYIPUBY-QMMMGPOBSA-N 215.293 1.767 0 40 BDAB COCCCNC(=O)c1ccc(OC)c(C)c1 9063946 VXJYLCXTSIQMGE-UHFFFAOYSA-N 237.299 1.770 0 40 BDAB Cc1ccnc(NC(=O)c2nccnc2N)c1 22243227 CCLNDVYHZITSPK-UHFFFAOYSA-N 229.243 1.015 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc(Cl)cc1 18128341 ZNRRWQUJXPVJAX-UHFFFAOYSA-N 222.635 1.710 0 40 BDAB Cc1cc(C)c(S(=O)(=O)N(C)C)c(C)c1 29070 PAERECHZKZQCJG-UHFFFAOYSA-N 227.329 1.862 0 40 BDAB COC(=O)C(C(=O)OC)C1CCCCC1 2551703 CULITIDIVVTWIV-UHFFFAOYSA-N 214.261 1.529 0 40 BDAB COC(=O)Nc1csc(NC(=O)OC)n1 1611389 MPOOXYKPAXIPIL-UHFFFAOYSA-N 231.233 1.500 0 40 BDAB CC(=O)Nc1c[n+]([O-])cc2ccccc12 1688666 VFULGUUVQSHEAQ-UHFFFAOYSA-N 202.213 1.432 0 40 BDAB CCOC(=O)C(=O)[C@@H]1CCC[C@@H](C)C1=O 1680860 GNGXPOLCIGNAFB-HTQZYQBOSA-N 212.245 1.124 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2C)n(C)n1 2778152 XPBWRFGFOCVTIL-SNVBAGLBSA-N 221.304 1.743 0 40 BDAB CC(C)N1C(=O)NC(=O)C2(CCCC2)C1=O 1752211 OWRZLSTYRCBQTI-UHFFFAOYSA-N 224.260 1.034 0 40 BDAB Cc1cc(C)n2c(n1)n[n+]1c(C)cc(C)nc21 368643 MYVUSSJWIDTZKH-UHFFFAOYSA-N 228.279 1.097 0 40 BDAB CC(=O)N1N=C(c2ccncc2)OC12CCCC2 323930 CDRHDCDDDPGWNT-UHFFFAOYSA-N 245.282 1.892 0 40 BDAB O=C(O)[C@H](NC1CC1)c1ccc(O)cc1 37183689 CNYRNFHFEXKVLG-SNVBAGLBSA-N 207.229 1.270 0 40 BDAB biogenic,in-vitro Nc1nc(C(F)(F)F)n2ccccc12 107308778 OOLVDNZNXZNZET-UHFFFAOYSA-N 201.151 1.935 0 40 BDAB CN1C2=NCCN2C(=O)c2cc(Cl)ccc21 20421316 ZNJASHXHMZSNHH-UHFFFAOYSA-N 235.674 1.602 0 40 BDAB C[C@H]1C=C(C(F)F)NC(=S)[C@@H]1C#N 9426703 IXWXBLZGRVZYPU-CRCLSJGQSA-N 202.229 1.842 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCCC1 52858257 PTSVDXUHLDGDTF-VXGBXAGGSA-N 224.348 1.872 0 40 BDAB Cn1nnc(NC(=O)c2cccc(Cl)c2)n1 533472 PEHDZCLTOQFNEN-UHFFFAOYSA-N 237.650 1.116 0 40 BDAB CC(=O)Oc1ccc2ccc(=O)oc2c1 518315 MGZOXZPZHVOXQB-UHFFFAOYSA-N 204.181 1.718 0 40 BDAB biogenic,in-vitro C[C@H](Cn1ccnc1)NC(=O)Nc1ccccn1 47028558 BZXRUIAFRRFPOS-SNVBAGLBSA-N 245.286 1.488 0 40 BDAB O=C(O)C1(Oc2ccccc2)CCOCC1 41946011 MRLSCYGGONLXRQ-UHFFFAOYSA-N 222.240 1.699 0 40 BDAB Cc1ccc(C(=O)NCc2ccnn2C)cn1 23193658 ZSNSLDMCERLFEB-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB C[C@@H](OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(N)=O 104675165 DFXKEDVLMBGDNH-XFWSIPNHSA-N 225.288 1.230 0 40 BDAB O=C1CC[C@]23CC(=O)O[C@@H]2CCC[C@H]3C1 104305921 QOPGYXFUNBRGFI-MKPLZMMCSA-N 208.257 1.841 0 40 BDAB C[C@H](O)c1c(F)cccc1-n1cncn1 35631802 PDVLEDRINHBEAM-ZETCQYMHSA-N 207.208 1.460 0 40 BDAB in-vitro Cc1ccsc1[C@H]1CNC[C@@H]1C(=O)O 409422294 DVMCGRITXFJBPO-YUMQZZPRSA-N 211.286 1.444 0 40 BDAB COC(=O)c1cc(C)n(-c2ccccc2N)n1 63110860 GDSZWQFBHFWFCT-UHFFFAOYSA-N 231.255 1.550 0 40 BDAB CCCNS(=O)(=O)c1ccc2c(c1)CCN2 20431730 YDTBRXATODLALS-UHFFFAOYSA-N 240.328 1.343 0 40 BDAB NC[C@H](O)COc1ccccc1Br 5515059 WYHLRZQZSFTKEC-ZETCQYMHSA-N 246.104 1.148 0 40 BDAB in-vitro COC[C@@H](O)CN1CCC[C@@H](C(C)C)CC1 70559858 PCGANPZUXZHYLQ-OLZOCXBDSA-N 229.364 1.752 0 40 BDAB COc1cccc(S(C)(=O)=O)c1F 15443228 RKTXVHQUZZSLMP-UHFFFAOYSA-N 204.222 1.238 0 40 BDAB CC(C)(C)[C@@H]1CO[n+]2ccccc2S1 18191246 MFMWVHWKNVLHTP-VIFPVBQESA-N 210.322 1.923 0 40 BDAB C[C@@H](OC(=O)Cc1ccccc1Cl)C(N)=O 7535107 KKCGQRLMLFKCGR-SSDOTTSWSA-N 241.674 1.300 0 40 BDAB O=C(O)c1cc(=O)[nH]c2c(F)cccc12 62152249 CIAQPLJMPBVVCV-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB CCN(Cc1ccccc1)C(=O)C(C)(C)N 19672396 CNZKCJGVEIDAGK-UHFFFAOYSA-N 220.316 1.772 0 40 BDAB C/C=C(\C)C(=O)N(CC)C[C@@H](C)C(=O)O 97036010 UQHMDPIIQBTKPY-WHXYTISESA-N 213.277 1.522 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@@H](C)C2)cc1F 88059232 UNBGZVZMEUUEIR-JTQLQIEISA-N 236.290 1.568 0 40 BDAB CCc1cc(N[C@@H]2CCC(=O)N(C)C2)nc(C)n1 88760474 SOOKECBWRMOZCK-LLVKDONJSA-N 248.330 1.380 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1ccccc1OCCO 75110155 NTFOTHWTLWEJBF-CMPLNLGQSA-N 249.310 1.330 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(=O)n(C)c2)C1 69369273 JEFKFJBJFDKNRZ-PHIMTYICSA-N 248.326 1.503 0 40 BDAB C[C@@H]1Cc2cccc3cc(CO)c(=O)n1c23 36625063 KSHQFRSHZMLCON-MRVPVSSYSA-N 215.252 1.611 0 40 BDAB COc1ccc(Cl)cc1-n1ccnn1 219208134 JNNQDPKCCQJJNN-UHFFFAOYSA-N 209.636 1.929 0 40 BDAB CC(C)CN1CCC[C@H](c2cc(CO)[nH]n2)C1 72383174 OADYJTOYSLFFKG-NSHDSACASA-N 237.347 1.737 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)C1(C)C 216421499 AQUVEQYNWVRBDA-IUCAKERBSA-N 229.320 1.918 0 40 BDAB CCOCCCNC(=O)Cc1cccc(F)c1 19934938 TYHFCYFLULBIAL-UHFFFAOYSA-N 239.290 1.911 0 40 BDAB CCc1cccc(-n2cc[nH]c(=O)c2=O)c1 72332259 AQVPHFIBPHGHEL-UHFFFAOYSA-N 216.240 1.088 0 40 BDAB COCC(=O)N1c2ccccc2N(C)CC[C@H]1C 76023022 CVDYIAWUSSGONC-LLVKDONJSA-N 248.326 1.894 0 40 BDAB Cc1cccc(Cn2ccc(CO)n2)c1 217690660 JQTSRXUDCLTGBP-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB CN(Cc1cc2ccccc2o1)S(C)(=O)=O 74854559 CJIHWYHYIOFHQW-UHFFFAOYSA-N 239.296 1.824 0 40 BDAB CC(=O)N1CCC(Cc2cccnn2)CC1 72381527 USYRKEVCGLAUSI-UHFFFAOYSA-N 219.288 1.278 0 40 BDAB CCCNC(=O)c1nn(CC)cc1Cl 32611563 INDZPIOTOGDWDL-UHFFFAOYSA-N 215.684 1.696 0 40 BDAB CCN1CCN(c2cc(C)c([C@@H](C)N)cn2)CC1 72223633 CBXRLLYUAAFEFE-GFCCVEGCSA-N 248.374 1.552 0 40 BDAB NNc1ccc(-c2nc(C3CC3)no2)cn1 70451565 HUICVYVYJXBWAW-UHFFFAOYSA-N 217.232 1.295 0 40 BDAB CN(C)[C@@H](CO)c1c(F)cccc1F 70452994 JIRIBMJWIBYWCS-VIFPVBQESA-N 201.216 1.560 0 40 BDAB CN(Cc1ccccc1)c1cn[nH]c(=O)c1 72233346 GIARKOCSIOPUAE-UHFFFAOYSA-N 215.256 1.406 0 40 BDAB C[C@@H](O)CN(C)c1noc(C(C)(C)C)n1 195575111 QNCWBFCAKYKRDM-SSDOTTSWSA-N 213.281 1.184 0 40 BDAB C[C@@H](NC(=O)c1cc(N)n[nH]1)c1ccccc1 80634546 DXBRZNFIJLVDNP-MRVPVSSYSA-N 230.271 1.483 0 40 BDAB CCNC(=O)c1cc(N)c(NC)cc1Cl 225728951 WJJYWYHPLGZCJF-UHFFFAOYSA-N 227.695 1.714 0 40 BDAB CC[C@@H]1C(=O)CCN1C(=O)OC(C)(C)C 82371685 KOGHTCGZWGNIHU-MRVPVSSYSA-N 213.277 1.975 0 40 BDAB COc1ccc(N[C@@H](C)C(=O)O)cc1OC 43626292 DARKEASZJAKOQL-ZETCQYMHSA-N 225.244 1.589 0 40 BDAB CCOC(=O)NC[C@](C)(O)CCSC 75157377 WKWSREMYLITEDM-SECBINFHSA-N 221.322 1.237 0 40 BDAB FC(F)(F)c1n[nH]c2c1CC1(CC2)OCCO1 43464195 FVZMHORKMDVJBU-UHFFFAOYSA-N 248.204 1.660 0 40 BDAB O=C(O)c1cncc(OCC(F)(F)F)n1 85680946 PBLLOAGLCLCHSK-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@@H]2CC[C@H]1C2 89157497 JGKYCLQDFDRUQJ-SFYZADRCSA-N 211.261 1.932 0 40 BDAB COC(=O)[C@@H](C)N(Cc1cncnc1)C1CCC1 191643996 CWGKMFDSNDUQOI-SNVBAGLBSA-N 249.314 1.393 0 40 BDAB CCn1c(S)nc2ccc(F)cc2c1=O 100464338 FGRJYXLUJMYZOQ-UHFFFAOYSA-N 224.260 1.844 0 40 BDAB in-vitro CCn1nccc1-c1csc(CN)n1 96528240 NJUJZSQMSKGQDZ-UHFFFAOYSA-N 208.290 1.485 0 40 BDAB O=C(O)[C@@H]1CCCN(c2nccn3nccc23)C1 96516341 RHJLICTXTUSKOD-SECBINFHSA-N 246.270 1.030 0 40 BDAB O=C(O)c1cnc2c(C(F)(F)F)cnn2c1 98213761 AEDCZMVDVXIEGR-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB Cc1ccoc1CNC(=O)N1CC(F)C1 335846315 WPRHUWXNQCCCLT-UHFFFAOYSA-N 212.224 1.451 0 40 BDAB NC(=O)C1(c2ccc(F)cc2)CCOCC1 96193970 DMUZECNPANKHCK-UHFFFAOYSA-N 223.247 1.359 0 40 BDAB COCCn1c(C(=O)O)cc2oc(C)cc21 96516216 IHGGKTDUEWIWAM-UHFFFAOYSA-N 223.228 1.887 0 40 BDAB c1cnc(N2CCCC23CCNCC3)nc1 257751942 VDKCOOUNDXSIDX-UHFFFAOYSA-N 218.304 1.199 0 40 BDAB CC(C)(O)c1cc2c(nc1N)CCCC2 257197996 PKEJUNVLYWIAKH-UHFFFAOYSA-N 206.289 1.770 0 40 BDAB CC(C)n1nc(C(F)(F)F)cc1NN 253400607 LKUUQXUOYHLTRZ-UHFFFAOYSA-N 208.187 1.768 0 40 BDAB Nc1cnn(C2CCCC2)c1C(=O)N1CCCC1 685936413 WFLFGYUWZGPVHW-UHFFFAOYSA-N 248.330 1.816 0 40 BDAB COCCNCc1ccc(Br)nc1 83373313 CVGDUJKDLGUWEI-UHFFFAOYSA-N 245.120 1.580 0 40 BDAB CCN[C@@H](CC)[C@H](C)SC1COC1 86196342 ZIMGXNJMFXMIQH-WPRPVWTQSA-N 203.351 1.895 0 40 BDAB CCOc1cccc(-c2nnc(N)o2)c1 15423323 YIOGOBSTZHOYJR-UHFFFAOYSA-N 205.217 1.718 0 40 BDAB COC(=O)c1n[nH]c2ccc(Cl)nc12 1083814336 MPIUKDIUUXZQIP-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB Cc1nc(CN2CCCCC2)ncc1C(=O)O 217344739 FNKOJJWEHKNTSE-UHFFFAOYSA-N 235.287 1.469 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1O)c1ccccc1 1765863 YFOYMHATNNPFJC-MNOVXSKESA-N 205.257 1.330 0 40 BDAB Nc1cc(N2C(=O)CCC2=O)ccc1Cl 8732403 GESJVSPYGDVPCX-UHFFFAOYSA-N 224.647 1.576 0 40 BDAB CCn1cc(NC(=O)OC(C)(C)C)c(N)n1 1548918758 GORCVACDMLOSQI-UHFFFAOYSA-N 226.280 1.832 0 40 BDAB CC(C)C[C@@H](NC(=O)C1CCCC1)C(N)=O 12401302 DUJPGWDNSULKJQ-SNVBAGLBSA-N 226.320 1.193 0 40 BDAB Fc1ccc(Cc2n[nH]c([C@H]3CCCN3)n2)cc1 12114030 LGXHRKRYQMHVQJ-LLVKDONJSA-N 246.289 1.959 0 40 BDAB CCCc1n[nH]c(S[C@H](C)C(=O)O)n1 20395874 WHBVDAISKHMJRB-RXMQYKEDSA-N 215.278 1.322 0 40 BDAB Cc1ncc(N)c(C)c1I 1857779934 BRGFSTRXDNEEGF-UHFFFAOYSA-N 248.067 1.885 0 40 BDAB NC(=O)CN1[C@H]2CC[C@H]1CC(=C1CCC1)C2 1776001641 DPAREXGRKSIOOU-RYUDHWBXSA-N 220.316 1.579 0 40 BDAB CC(C)(C)NC(=O)N1CCC[C@]1(C)CO 95946288 INBZVDWUIKZBOZ-LLVKDONJSA-N 214.309 1.341 0 40 BDAB CC(C)Cn1c(O)nnc1[C@@H]1CCCO1 585651698 RRNLJUOLYYEWRX-QMMMGPOBSA-N 211.265 1.491 0 40 BDAB CC(C)N1CCN(C(=O)c2ccc(O)cc2)CC1 6883905 ILKHFVMVAPOCMU-UHFFFAOYSA-N 248.326 1.558 0 40 BDAB Cc1cc(NC(=O)[C@H](C)n2cccn2)n(C)n1 40090319 YYITZJKYLPBHHB-VIFPVBQESA-N 233.275 1.125 0 40 BDAB O[C@H]1CCCN(CCOc2ccccc2)C1 40460798 QZLMTRMXZQKYHD-LBPRGKRZSA-N 221.300 1.522 0 40 BDAB C[C@@H](NC(=O)Nc1ccccc1)C(=O)NC1CC1 7990434 WSTFPTIVMUCIKG-SECBINFHSA-N 247.298 1.475 0 40 BDAB OCCC1(O)CCN(Cc2ccccc2)CC1 136661 UNAOMPMSVGOVHN-UHFFFAOYSA-N 235.327 1.396 0 40 BDAB COc1cc(CC(=N)N)cc(OC)c1OC 1442835 PCYMQPXREDZMEA-UHFFFAOYSA-N 224.260 1.191 0 40 BDAB O=C(O)c1nn(-c2ccc(F)cc2F)cc1O 36721578 VNRMGIYUWUEYEC-UHFFFAOYSA-N 240.165 1.554 0 40 BDAB in-vitro NC1CCN(C(=O)c2n[nH]c3ccccc23)CC1 36753356 KIMITIKFZAQFCH-UHFFFAOYSA-N 244.298 1.126 0 40 BDAB CC(=O)OC[C@H]1COC2(CCCCC2)O1 1628396 CMFIJWZEJGERMK-JTQLQIEISA-N 214.261 1.625 0 40 BDAB O=C(Nc1ncccn1)c1cccnc1 3654376 CFRIBDQMHYGXLL-UHFFFAOYSA-N 200.201 1.124 0 40 BDAB O=C(O)[C@]1(Cc2ccc(F)cc2)CCCN1 4240959 ZEZRGYZCUMIHIY-GFCCVEGCSA-N 223.247 1.575 0 40 BDAB CNS(=O)(=O)c1cc(F)ccc1C 32401676 REIWQEZGHVFQHE-UHFFFAOYSA-N 203.238 1.042 0 40 BDAB N[C@H]1CCCN(C(=O)Cc2ccccc2)C1 41028507 SLAXLBNHLBVLFK-LBPRGKRZSA-N 218.300 1.179 0 40 BDAB CONC(=O)c1cc(-c2ccc(C)cc2)no1 32912233 HEEBQWHGXZNFAB-UHFFFAOYSA-N 232.239 1.941 0 40 BDAB COn1c(SC)nc2ccccc2c1=O 528259 YRWKSMIMJGMMNW-UHFFFAOYSA-N 222.269 1.177 0 40 BDAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)O)ccc21 103038059 MAUTYGUYAMHKRQ-MRVPVSSYSA-N 233.267 1.159 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@H]1CC(=O)O 42144137 OSKWHMAOFIIQIJ-QMMMGPOBSA-N 213.277 1.498 0 40 BDAB COc1ccc(N)cc1NC(=O)CN1CCCC1 873515 YGLQQANJEBEQSF-UHFFFAOYSA-N 249.314 1.312 0 40 BDAB CC[C@@H](CN)N1CCc2ccccc2C1 22920576 SEQJZTGNYKDDJR-ZDUSSCGKSA-N 204.317 1.782 0 40 BDAB in-vitro Cc1noc2[nH]c(=O)cc(C(F)F)c12 12398520 HCVJWCBYROOTCW-UHFFFAOYSA-N 200.144 1.762 0 40 BDAB COc1ccc(CN2CCC[C@@H]2CO)cc1C 23280685 WRDSOJMIIPSFKM-CYBMUJFWSA-N 235.327 1.960 0 40 BDAB CNC(=O)[C@H]1CCN(Cc2ccccc2)C1 26895579 FXFVVDRBBMRQTI-LBPRGKRZSA-N 218.300 1.255 0 40 BDAB COc1ccccc1OC[C@H]1CCNC1 34305675 YHNDTIPVPOPHNA-JTQLQIEISA-N 207.273 1.684 0 40 BDAB CC[C@H](CO)NC(=O)Nc1ccccc1OC 24366977 VGWTXZJBXIHFIV-SECBINFHSA-N 238.287 1.588 0 40 BDAB O=C(O)c1[nH]c(=O)c(Cl)cc1Cl 34412181 AXMHPBXXPNQHQM-UHFFFAOYSA-N 208.000 1.380 0 40 BDAB CCCCOC(=O)[C@H](N)Cc1ccccc1 57418905 VSFDFIPJWOBYLZ-GFCCVEGCSA-N 221.300 1.900 0 40 BDAB O=C(NO)NC12CC3CC(CC(C3)C1)C2 12583754 KSQTYTYRNMKWHC-UHFFFAOYSA-N 210.277 1.644 0 40 BDAB CN[C@H]1CCN(C(=O)OCc2ccccc2)C1 67172942 XGJOYHWLQXYOPI-LBPRGKRZSA-N 234.299 1.617 0 40 BDAB CNS(=O)(=O)c1cccc2cc(C)cnc12 12544960 LCEABEZAAWMWDO-UHFFFAOYSA-N 236.296 1.451 0 40 BDAB OCCCCN1CCN(c2nccs2)CC1 35649659 LFECSWXYMRQIFT-UHFFFAOYSA-N 241.360 1.038 0 40 BDAB CCOC(=O)CCNC(=O)CC(C)(C)C 44570224 VQSWCAGXNAZDCC-UHFFFAOYSA-N 215.293 1.492 0 40 BDAB COc1cc(N2C[C@@H]3CCC[C@H]3C2)ncn1 133506849 LDGMPBQTQUDUSQ-UWVGGRQHSA-N 219.288 1.722 0 40 BDAB CC(C)c1ccc(CNC2=NCCN2)cc1 58329407 OWLODGRSHSNDRV-UHFFFAOYSA-N 217.316 1.859 0 40 BDAB CC[C@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12859093 NYABRDWMUGXETR-ZETCQYMHSA-N 233.271 1.841 0 40 BDAB CN(C[C@@H]1CCCO1)C(=O)NCC1CCCC1 63606735 XNEONJGKRLWJHJ-LBPRGKRZSA-N 240.347 1.997 0 40 BDAB O=C(CSCc1ccncc1)Nc1cc[nH]n1 49449661 SWQFAONRRIHCQY-UHFFFAOYSA-N 248.311 1.677 0 40 BDAB Cc1ccc(S(=O)(=O)c2cnccn2)cc1 4316232 JHERTIGOBAKFDG-UHFFFAOYSA-N 234.280 1.618 0 40 BDAB Cc1cc(-c2nnc(S)n2C2CC2)nn1C 8549413 VAQRKCYQVHVZCM-UHFFFAOYSA-N 235.316 1.611 0 40 BDAB C[C@@H](Oc1cccc2c1OCCO2)C(=O)O 15019459 FOLJVNYUBJPVLP-SSDOTTSWSA-N 224.212 1.310 0 40 BDAB CSCC(=O)Nc1nc(C)cs1 15007375 NGRGICHITWSUEW-UHFFFAOYSA-N 202.304 1.753 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2c1ccccn1 82597986 IYDUDXGIYHOTJQ-ZACCUICWSA-N 204.273 1.574 0 40 BDAB CN(C(=O)C1CCNCC1)C1CCCCC1 19412699 LKYPMTTUGYIDGD-UHFFFAOYSA-N 224.348 1.777 0 40 BDAB c1ccc(-c2nnc(C3CCNCC3)o2)nc1 19780349 OPMYLPNSENHHOB-UHFFFAOYSA-N 230.271 1.599 0 40 BDAB c1cc(OC2C[C@@H]3CC[C@H](C2)N3)ccn1 114291923 IGEZHWRGYWYXNS-DHHPTOIESA-N 204.273 1.743 0 40 BDAB CCC(CC)[C@H](O)CNC(=O)NC1CCC1 71897785 NGBUBJQQQUNGFO-LLVKDONJSA-N 228.336 1.635 0 40 BDAB Cc1cc(N[C@@H]2CCC(=O)N(C)C2)nc(C)n1 84089363 NGTKUVSMVYECCI-SNVBAGLBSA-N 234.303 1.126 0 40 BDAB COc1ccc(-c2noc(-c3ccn[nH]3)n2)cn1 72274957 LVNFKWOBWVLCPW-UHFFFAOYSA-N 243.226 1.530 0 40 BDAB COCc1noc([C@H](C)Sc2ncc[nH]2)n1 97085503 AJGHIHGUAHCDPR-LURJTMIESA-N 240.288 1.792 0 40 BDAB COC(=O)c1coc(C(=O)OC[C@@H]2C[C@@H]2C)c1 97136918 GOUROMAUMOLVPE-YUMQZZPRSA-N 238.239 1.879 0 40 BDAB O=C(NCC(F)(F)F)N1CCC12CCC2 72306204 LBSZLAIDPGQOTI-UHFFFAOYSA-N 222.210 1.887 0 40 BDAB C[C@@H](CSC(C)(C)C)NCc1nncn1C 95420202 PIRVKCOGBQGDLL-VIFPVBQESA-N 242.392 1.825 0 40 BDAB Cc1cc(C=O)c(Br)cn1 95761407 IQRUPXUQRZVISE-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB CN(C)c1nccc(N(C)C[C@@H]2CCOC2)n1 95963883 XAOSQFYVWKHHPT-JTQLQIEISA-N 236.319 1.015 0 40 BDAB CCO[C@@H](CN)c1cc(OC)ccc1OC 62711872 OJQIMKNDQFHTSQ-LBPRGKRZSA-N 225.288 1.740 0 40 BDAB COc1ccc(OCCNC2CC2)cc1 20361148 GEDRFLMRWRNXGV-UHFFFAOYSA-N 207.273 1.826 0 40 BDAB CCOCCC(=O)N1C[C@@H](C)C[C@@H](C)C1 20169119 IRPGDJVLQGHZOD-PHIMTYICSA-N 213.321 1.918 0 40 BDAB O=C(NCc1cccs1)c1n[nH]c2c1CCC2 69630588 BBVRASIWUNXIHA-UHFFFAOYSA-N 247.323 1.890 0 40 BDAB OC1CCN(CCOc2ccccc2)CC1 32013923 CIIAJAZDMVEMJL-UHFFFAOYSA-N 221.300 1.522 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)C1CCOCC1 123680234 VZIGARWGDAWBSE-VIFPVBQESA-N 215.293 1.082 0 40 BDAB Cc1ccc2nc(C)c(C(N)=O)cc2c1 32854922 OBLABVWRBHPCAZ-UHFFFAOYSA-N 200.241 1.951 0 40 BDAB Cc1ccccc1CCNC(=O)n1ccnc1 32627614 IBYXJGCNZAUOCC-UHFFFAOYSA-N 229.283 1.992 0 40 BDAB CCC(=O)c1cnc(N2CCOCC2)c(C)c1 72222505 IRLITTFKVHHCGQ-UHFFFAOYSA-N 234.299 1.819 0 40 BDAB Fc1cc(F)c(CN2CCCNCC2)cc1F 71978884 GZDTYPNSHGJKNH-UHFFFAOYSA-N 244.260 1.899 0 40 BDAB COc1cc(F)ccc1N1CCNCC1 38951870 WBXQIAKHNGXXCJ-UHFFFAOYSA-N 210.252 1.244 0 40 BDAB in-vitro CN(Cc1cnn(C)c1)C(=O)c1ccc(F)cc1 36392798 CWAXZIRTFWTDKJ-UHFFFAOYSA-N 247.273 1.831 0 40 BDAB CN(CCCC(=O)O)C(=O)C1CCCCC1 36923206 BJNSDUSRFDFWKO-UHFFFAOYSA-N 227.304 1.890 0 40 BDAB Nc1nc([C@@H]2CCCNC2)cc(C(F)(F)F)n1 72343660 BWTXWVARTCQYJP-ZCFIWIBFSA-N 246.236 1.545 0 40 BDAB O=C(NC1CC1)[C@@H]1CCC(=O)N1Cc1ccco1 72238376 VOYPDCFNWXDQQG-NSHDSACASA-N 248.282 1.049 0 40 BDAB CC[C@H](O)c1ccc(N2CCOCC2)nc1C 72224597 KBBWWHUUOPPAJS-LBPRGKRZSA-N 236.315 1.670 0 40 BDAB CCN1CCN(c2cc(C)ccc2N)CC1 84491663 APSJJCXUOGASLE-UHFFFAOYSA-N 219.332 1.719 0 40 BDAB NCc1csc(-c2ccc(O)cc2)n1 83344688 QVQSIXWDPQPVAO-UHFFFAOYSA-N 206.270 1.974 0 40 BDAB CN(C)C[C@@H](O)Cc1cccc(Cl)c1 85794079 QSBKRRSLHVGQER-NSHDSACASA-N 213.708 1.805 0 40 BDAB C[C@H](NN)c1ccc(Br)nc1 199537746 DLSFLDVSELTSDA-YFKPBYRVSA-N 216.082 1.368 0 40 BDAB CC(C)(C)OC(=O)Nc1cncc(CCN)n1 228941895 KBPDHCLLAFJYHF-UHFFFAOYSA-N 238.291 1.325 0 40 BDAB CC(C)c1cn2c(n1)[C@@H](C(=O)O)CCC2 83987074 YPDFPXPYJDKHCY-QMMMGPOBSA-N 208.261 1.969 0 40 BDAB O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C1CC1 85558828 RNRDLJNEJLRXDS-GFCCVEGCSA-N 247.294 1.181 0 40 BDAB O[C@H](c1ccc2c(c1)OCO2)c1ccccn1 84934916 IPKVKARFMOMCBV-CYBMUJFWSA-N 229.235 1.892 0 40 BDAB Cc1nc(Cl)c(N)c(NC(C)C)n1 95096558 GUZKFLRGWPQGBI-UHFFFAOYSA-N 200.673 1.841 0 40 BDAB C[C@H](c1cnccn1)N(C)[C@H]1CCCNC1 95068179 LLZIMHNFJBPJTN-MNOVXSKESA-N 220.320 1.221 0 40 BDAB CNC[C@@H]1C[C@@H]1CN1CCc2ccccc21 96509389 YIRZXPHYFPJYHG-QWHCGFSZSA-N 216.328 1.905 0 40 BDAB CO[C@]1(C)C[C@@H](N[C@@H]2CCN(C)C2=O)C1(C)C 95962724 NPUCIVQCQQHTLE-GIPNMCIBSA-N 240.347 1.010 0 40 BDAB C[C@H]1COc2ccccc2N1C(=O)[C@H]1CCOC1 98015964 DZQLZYCNHAEUFH-QWRGUYRKSA-N 247.294 1.837 0 40 BDAB CN1C(=O)C(c2ccccc2)=NC12CCNCC2 96516435 MNFLTHDJRHORKT-UHFFFAOYSA-N 243.310 1.027 0 40 BDAB CN(C)C(=O)N[C@H]1CCO[C@@]2(CCSC2)C1 95970939 VQGHBEPIYVNQKQ-ONGXEEELSA-N 244.360 1.312 0 40 BDAB O=C(O)c1c(Cl)ccn(CC2CC2)c1=O 575422541 HNEKWWUSPJSQCS-UHFFFAOYSA-N 227.647 1.610 0 40 BDAB COC(=O)c1cn(C)nc1COC1CCCC1 575441502 SFFJJQRCORWZLQ-UHFFFAOYSA-N 238.287 1.666 0 40 BDAB Cc1cc(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)no1 585181905 PDMPJGOZANSQTK-SECBINFHSA-N 246.270 1.336 0 40 BDAB COC(=O)c1ccc(NC(=O)c2ccon2)cc1 44587272 AZDJNEJBGGPDIA-UHFFFAOYSA-N 246.222 1.714 0 40 BDAB O=C(O)[C@@H]1C[C@@H](SC(F)(F)F)CN1 91252880 OHYLSZZONKTQQP-DMTCNVIQSA-N 215.196 1.055 0 40 BDAB OCCCN1CCC(c2ccc(O)cc2)CC1 95348641 MMOIQQKMWDUEJY-UHFFFAOYSA-N 235.327 1.954 0 40 BDAB Cc1cn[nH]c1[C@H]1CCN(Cc2cncnc2)C1 205687891 WTJHGDWYGBSTMZ-LBPRGKRZSA-N 243.314 1.498 0 40 BDAB C[C@]1(C(=O)O)CCN1Cc1ccccc1 140124099 SXYBYNTVWLLQFL-GFCCVEGCSA-N 205.257 1.736 0 40 BDAB CCOc1ccc([C@H](C(=O)O)N(C)C)cc1 16851990 MIYRWVQNBMODGD-LLVKDONJSA-N 223.272 1.773 0 40 BDAB CSc1nc(O)c(Nc2ccccc2)c(=O)[nH]1 17322638 IYPBCAWUDGMHJD-UHFFFAOYSA-N 249.295 1.941 0 40 BDAB O=C(c1ccc(F)cc1)c1cnccn1 32004931 UMXNIFULRQPXQH-UHFFFAOYSA-N 202.188 1.847 0 40 BDAB in-vitro Cc1csc(NC(=O)[C@@H](C)n2cccn2)n1 28193716 VNFFWTCUCWKDSJ-MRVPVSSYSA-N 236.300 1.848 0 40 BDAB O=C1[C@@H]2CCCN2C(=O)N1Cc1ccc(F)cc1 32843120 GRRMKYMEXROELF-NSHDSACASA-N 248.257 1.752 0 40 BDAB Cc1ccc(NC(=O)c2ccc(NN)nc2)cc1 15829550 YVNRGFYHLKQKEF-UHFFFAOYSA-N 242.282 1.928 0 40 BDAB C1=C[C@H]2C[C@H]1C[C@@H]2CNC[C@H]1CCCO1 100002048 GKTMCVSDINGPBO-WUHRBBMRSA-N 207.317 1.967 0 40 BDAB Cc1nnc(NC(=O)c2cc(C3CC3)[nH]n2)s1 30605783 YKWIHUUBFPKISQ-UHFFFAOYSA-N 249.299 1.699 0 40 BDAB CN(C)C(=O)c1ccc(CCC(=O)O)cc1 20227631 LUUUNFWTGCWVCF-UHFFFAOYSA-N 221.256 1.406 0 40 BDAB Cn1cc(Cl)cc1C(=O)N1CCCNCC1 20213953 JETHPNKFGXZNJF-UHFFFAOYSA-N 241.722 1.114 0 40 BDAB in-vitro COC(=O)CCCNC(=O)c1ccc(Cl)o1 40461267 YLKNNDQQGMQYBJ-UHFFFAOYSA-N 245.662 1.616 0 40 BDAB CN(C=O)C[P@@](=O)(O)CCc1ccccc1 66434 DONHWDFKCVCKRP-UHFFFAOYSA-N 241.227 1.545 0 40 BDAB Cc1ccccc1NC(=O)/C=C\C(=O)O 31636863 RGFQVACBIDGKBN-SREVYHEPSA-N 205.213 1.574 0 40 BDAB Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1 36721576 OTPJNPVATTYIGV-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB in-vitro O=C(O)c1cccc(-c2ccncn2)c1 20418183 PANQWANKNFOHBZ-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB C[C@H](CNS(C)(=O)=O)N(C)c1ccccc1 45745418 WMPWLJLCJKGPLQ-SNVBAGLBSA-N 242.344 1.061 0 40 BDAB C[C@@H](CCSCCO)SCCO 1641206 IMUKMTAMDNNXIV-QMMMGPOBSA-N 210.364 1.216 0 40 BDAB CC(C)[C@H](C)NC(=O)CN(C)c1cnccn1 40513908 GYSAPOSSOWPYBV-JTQLQIEISA-N 236.319 1.074 0 40 BDAB COc1ccc2[nH]c3c(=O)n(C)c(C)nc3c2c1 3158915 CRYZQFJZRRLBAI-UHFFFAOYSA-N 243.266 1.732 0 40 BDAB CCC[C@@]1(C(=O)OCC)CCOC1=O 4900082 BWDSFBBKAZSFBV-JTQLQIEISA-N 200.234 1.283 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H](C2)C1 100128605 ZFVNQMTWYYKBES-UWVGGRQHSA-N 226.320 1.463 0 40 BDAB Cc1ccc(-c2nnc(NC#N)o2)cc1 9698249 OHZFNGWRSUXVBJ-UHFFFAOYSA-N 200.201 1.938 0 40 BDAB CC[C@@H]1CN(Cc2ccnc(N)c2)CCO1 52720778 FPKVPKUSVSMLDJ-LLVKDONJSA-N 221.304 1.275 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1F 33005445 HDXXZEGCNVGVRM-SNVBAGLBSA-N 236.246 1.351 0 40 BDAB C[C@@H]1CCCN(Cc2cc(N)n(C)n2)C1 58083898 RKXCOCNENJPZRQ-SECBINFHSA-N 208.309 1.234 0 40 BDAB Cc1ccc(C(=O)NCc2cnn(C)c2)s1 27929222 NHQYTNGMIINTLU-UHFFFAOYSA-N 235.312 1.720 0 40 BDAB C[C@@H]1CNCCN1C(=O)Cc1ccccc1 54369913 SMDZTRJGADQMTK-LLVKDONJSA-N 218.300 1.049 0 40 BDAB Cc1cc(C(=O)N[C@H](C)c2cnn(C)c2C)on1 25001377 YGMRPZZZJMTQOM-MRVPVSSYSA-N 248.286 1.516 0 40 BDAB Cc1cc(NC(=O)NCc2cccnc2)n(C)n1 43435549 MSFYKMBVCNOTOK-UHFFFAOYSA-N 245.286 1.445 0 40 BDAB Cc1cccc(-c2ncc(CC(=O)O)c(=O)[nH]2)c1 20156521 XPSWSXXBAPHONW-UHFFFAOYSA-N 244.250 1.372 0 40 BDAB CN(C)c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 3247992 DMTNIRIHTMWQPG-LLVKDONJSA-N 249.266 1.225 0 40 BDAB CCOC(=O)CN1C(=O)Cc2ccccc21 1720571 GMZLKFLAOQRXHO-UHFFFAOYSA-N 219.240 1.139 0 40 BDAB in-vitro Cc1ccsc1C(=O)O[C@@H]1CCOC1=O 3296404 ODYRDLFEJZIJPQ-SSDOTTSWSA-N 226.253 1.529 0 40 BDAB C[C@H](NC(=O)[C@H](C)n1cncn1)c1ccncc1 44576753 XSEBSEACBKCFFL-UWVGGRQHSA-N 245.286 1.112 0 40 BDAB O=C(O)c1c(Cl)ncnc1C(F)(F)F 35882357 PYRHWRUZGMZBFB-UHFFFAOYSA-N 226.541 1.847 0 40 BDAB CCOC(=O)c1c(C)c(C=O)n(C)c1C 2155813 MTULIBOIVHNSSG-UHFFFAOYSA-N 209.245 1.631 0 40 BDAB C[C@@H](NC(=O)C[C@@H]1CCCO1)c1ccncc1 44939259 VDUFZTYPVYKGRG-PWSUYJOCSA-N 234.299 1.828 0 40 BDAB CCc1c(C(=O)NC2CC2)[nH]c(C)c1C(C)=O 48209533 BLVUHALROZUOIG-UHFFFAOYSA-N 234.299 1.980 0 40 BDAB CCC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 8733937 VCEANLXUNGQGKN-NSHDSACASA-N 232.283 1.907 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2Cl)CCN1 62619102 DBBOYXSBMQZVHV-SECBINFHSA-N 238.718 1.774 0 40 BDAB CC(C)C[C@@H](CN(C)C)NC(=O)C1CCC1 65610846 SBHTZQALICIJJA-LBPRGKRZSA-N 226.364 1.879 0 40 BDAB Cc1cc2c(c(C)c1CO)C(=O)[C@@H](C)[C@@H]2O 14615437 XGHDADRUKBUYPP-UFBFGSQYSA-N 220.268 1.662 0 40 BDAB biogenic C[C@H](NC(=O)N1CCCC1(C)C)C(=O)N(C)C 171101865 XSPGUIQZGWOVJG-VIFPVBQESA-N 241.335 1.047 0 40 BDAB O=C(O)CCn1cc(Br)ccc1=O 19400963 JNSJIXFQKHIHBI-UHFFFAOYSA-N 246.060 1.086 0 40 BDAB O=C(NC1(C(=O)O)CCCCC1)c1ccncc1 19505119 LNHZUGMSIKPKII-UHFFFAOYSA-N 248.282 1.599 0 40 BDAB Cc1ccc(O)c(NC(=O)[C@H]2COCCO2)c1 72015721 RXNLGWVOIHLZKM-LLVKDONJSA-N 237.255 1.055 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NO 71618075 FOSCDBFJXJOAFW-LBTPYSACSA-N 229.280 1.351 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](O)[C@H]2C1 71788794 LVSMJGHUOLKTJI-KXUCPTDWSA-N 227.304 1.624 0 40 BDAB CC[C@@H](O)CN[C@@H](C)[C@@H]1COc2ccccc21 97112610 ALQNMMYHBBMSAF-LOWVWBTDSA-N 235.327 1.912 0 40 BDAB CC(=O)N[C@@]1(CO)C[C@@H](C)CC(C)(C)C1 97138403 MSSBSHZAPCGWSU-CABZTGNLSA-N 213.321 1.700 0 40 BDAB CCc1nc(CN[C@@H](C)[C@H]2CCCO2)no1 97111665 VQAOHBIKWULRMU-DTWKUNHWSA-N 225.292 1.289 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CN)C1CCC1 87585331 PAPCNNLOLIHVLC-SECBINFHSA-N 214.309 1.639 0 40 BDAB Nc1cc(-c2cncnc2[C@H]2CCNC2)ccn1 77010723 XRFGVGPSSBMILT-JTQLQIEISA-N 241.298 1.198 0 40 BDAB CC(=O)N1CC[C@@H](CN2CCCCC2)C1 95401957 ZXECZNPZHSPVHV-LBPRGKRZSA-N 210.321 1.341 0 40 BDAB C[C@@H]1CN(C(=O)C2(C)CCCC2)C[C@H]1N(C)C 78895791 NQEFOSUBWHMUDX-VXGBXAGGSA-N 238.375 1.975 0 40 BDAB COCCNC(=O)N[C@H]1c2ccccc2C[C@H]1C 78984495 MSPHIGNGPQVMKT-ZWNOBZJWSA-N 248.326 1.866 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)NC[C@](C)(O)c1ccco1 78941175 RBSWXFRYDXCTCH-PTRXPTGYSA-N 238.287 1.195 0 40 BDAB NCC(=O)N(Cc1ccccc1F)C1CC1 32014164 DCSNEWVNBUELIB-UHFFFAOYSA-N 222.263 1.275 0 40 BDAB O=C(O)[C@@H]1CN(c2cccc(F)c2)CCO1 72343743 FLXLSAHUYGGLMV-JTQLQIEISA-N 225.219 1.116 0 40 BDAB C[C@H]1C[C@@H](NCCCN(C)C)[C@H](C)CN1C 33748270 ZFMHJCHHDNGZAM-FRRDWIJNSA-N 227.396 1.256 0 40 BDAB O=C(O)c1cn(Cc2ccccc2)c(O)n1 536959710 SFKPFPGESWXFSV-UHFFFAOYSA-N 218.212 1.335 0 40 BDAB COc1ccccc1CN(CC(=O)O)C1CC1 33465325 ARHMRFBQUKBCTH-UHFFFAOYSA-N 235.283 1.744 0 40 BDAB Cn1ccnc1C[C@@H]1CCN(C2CCOCC2)C1 72381942 ICIQXDBUKQZMMQ-LBPRGKRZSA-N 249.358 1.464 0 40 BDAB NCCN1CCC[C@@H]1c1cccc(F)c1 32553280 ZHHZIWGQQIVSNH-GFCCVEGCSA-N 208.280 1.921 0 40 BDAB COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1C(=O)O 217036910 BNDAPGQFYAJKCQ-MFKMUULPSA-N 234.251 1.820 0 40 BDAB O=C(O)c1ccc(C(=O)O)c2nsnc12 39367030 KLJMFMKPFLWVRM-UHFFFAOYSA-N 224.197 1.088 0 40 BDAB C[C@H](c1nccs1)N(C)[C@@H]1CCCNC1 72203858 HLWZWVHOTIFKLT-NXEZZACHSA-N 225.361 1.888 0 40 BDAB COc1cc(C(=O)NCCCO)cc2occc12 72240072 KTWMJBDUDGCYBF-UHFFFAOYSA-N 249.266 1.554 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1cnccn1 72187506 LUQFFNNOWIFEEW-LLVKDONJSA-N 205.261 1.550 0 40 BDAB O=C1C[C@H](C(F)F)Cc2nc(S)ncc21 217648785 KEGSJHZSEBVUQA-SCSAIBSYSA-N 230.239 1.776 0 40 BDAB Cc1ccccc1CN[C@@H]1CCCNC1 43327095 VALRSSHULKTZPQ-CYBMUJFWSA-N 204.317 1.837 0 40 BDAB Cc1cc(C)cc(NC(=O)C(=O)N2CCCC2)c1 48724024 QWWDNAHYFQTHSP-UHFFFAOYSA-N 246.310 1.864 0 40 BDAB Cc1n[nH]c2c(Cl)nc(Cl)nc12 89211919 DVWKPPQYLMITGM-UHFFFAOYSA-N 203.032 1.968 0 40 BDAB CCc1nnc2sc(-c3cc[n+](C)cc3)nn12 226773721 ZOZIGCAGAXVHNG-UHFFFAOYSA-N 246.319 1.240 0 40 BDAB CC(C)CS(=O)(=O)NCCc1ccsc1 49343556 QHUMXIYBLGFANT-UHFFFAOYSA-N 247.385 1.866 0 40 BDAB CS(=O)(=O)N1CCC2(CCCCC2)C1 89486452 JHMKJDAAYZLHHH-UHFFFAOYSA-N 217.334 1.602 0 40 BDAB COC(=O)c1ccc(N2CCOCC2=O)cc1C 228956773 QHDNJTHJBLMUTD-UHFFFAOYSA-N 249.266 1.145 0 40 BDAB NC(=O)c1ccc2nccc(Cl)c2c1 85388632 ZOZOBXFLQKOMMJ-UHFFFAOYSA-N 206.632 1.987 0 40 BDAB CCCn1nc(C(=O)N(C)CC2CC2)ccc1=O 47904578 MOENGIOKDOWGMR-UHFFFAOYSA-N 249.314 1.135 0 40 BDAB COc1cccc(N(C)[C@@H](C)C(=O)O)c1 82259425 LOKKWIOHXWMCBV-QMMMGPOBSA-N 209.245 1.605 0 40 BDAB CCOC(=O)c1c(O)cc(F)cc1F 44200491 VTVPZRJVEJQVKC-UHFFFAOYSA-N 202.156 1.847 0 40 BDAB Cn1cc(-c2nc(Cn3cccn3)cs2)cn1 98013741 DVPXECRIZXNBAA-UHFFFAOYSA-N 245.311 1.788 0 40 BDAB Fc1ccc(S)c(CN2CCOCC2)c1 95738812 LGWYMXFJPYLSRH-UHFFFAOYSA-N 227.304 1.947 0 40 BDAB CCOc1cncc(N2CC[C@]3(CCOC3)C2)n1 96480606 CWNUQBHRELHOOY-ZDUSSCGKSA-N 249.314 1.492 0 40 BDAB O=C(O)C(=O)c1cc(F)c(F)c(F)c1 95727226 ZTDBEJANLSIGOC-UHFFFAOYSA-N 204.103 1.371 0 40 BDAB Cc1ccc2oc(CNC(C)(CO)CO)cc2c1 96501159 RFDMPBBDHGEIJK-UHFFFAOYSA-N 249.310 1.574 0 40 BDAB O=C1C[C@]2(CCCNC2)C(=O)N1C1CCCC1 96268833 GMNWJBXBZFNRJZ-ZDUSSCGKSA-N 236.315 1.058 0 40 BDAB C[C@H]1C(=O)N(C[C@@]2(C)CCCS2)C(=O)N1C 334426962 WLQQEEFYOGEOOX-GZMMTYOYSA-N 242.344 1.555 0 40 BDAB CCCc1nc(N)cc(C2CCNCC2)n1 96529247 XVZIIVQXLGWRAY-UHFFFAOYSA-N 220.320 1.478 0 40 BDAB Nc1cc(C(F)(F)F)cn2ccnc12 96510231 MTIAKFMVEKYOML-UHFFFAOYSA-N 201.151 1.935 0 40 BDAB CC(C)N1CC=CC[C@@H](C2CCNCC2)C1=O 257197497 BFQUJIHBFCIPTG-ZDUSSCGKSA-N 236.359 1.799 0 40 BDAB CN1CCC[C@@H]1c1cncc(N2CCOC2=O)n1 257332725 XYJXYVJXAQDPRO-SNVBAGLBSA-N 248.286 1.200 0 40 BDAB Cc1ccc2cc(CC[C@H](N)C(=O)O)cnc2c1 256053217 QNUIPRSMSYAVDH-LBPRGKRZSA-N 244.294 1.888 0 40 BDAB Cc1cc(C)nc([C@@H]2CCCN(CCO)C2)n1 257295914 RALIEGDJDCHAIT-GFCCVEGCSA-N 235.331 1.265 0 40 BDAB O=C(O)COc1ccccc1-c1ccno1 44672181 VVNKULMAYHEOPO-UHFFFAOYSA-N 219.196 1.805 0 40 BDAB in-vitro CNC(=O)c1cc2ccc(OC)cc2[nH]1 48464844 CIJZIKHLLUOPBO-UHFFFAOYSA-N 204.229 1.536 0 40 BDAB COC(=O)[C@@H]1CCCN1Cc1cc(C)no1 50048893 MTKAFCPZCNUIQA-JTQLQIEISA-N 224.260 1.120 0 40 BDAB O=C(Cn1cc(O)cn1)OCc1ccccc1 165863475 NIRHTKGWCGSGRY-UHFFFAOYSA-N 232.239 1.332 0 40 BDAB CN(C)C(=O)[C@@H]1OCCc2ccccc21 81563574 XXUXRRSOWCFRQM-LLVKDONJSA-N 205.257 1.389 0 40 BDAB CC(C)(C)OCCn1cc(Cl)c(=O)[nH]c1=O 96494632 QJVJPBHPZVXIJT-UHFFFAOYSA-N 246.694 1.005 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](O)CCC12CC2 616567974 PWLIWKPGTSURNH-SECBINFHSA-N 227.304 1.911 0 40 BDAB O=C(c1cscn1)N1CCC(CF)CC1 1888834180 YOQWZUQLHNIOLV-UHFFFAOYSA-N 228.292 1.965 0 40 BDAB COC(=O)c1ccc2c(C)nn(C)c2c1 260460902 OANIZSQPDFCHBB-UHFFFAOYSA-N 204.229 1.668 0 40 BDAB CC(C)NC(=O)C[C@@H](N)c1ccccc1 19488740 DNFMVEOKVINWDT-LLVKDONJSA-N 206.289 1.601 0 40 BDAB FC(F)(F)c1cc([C@H]2CCCNC2)ncn1 19686448 PERIPUXXPQZDLH-ZETCQYMHSA-N 231.221 1.962 0 40 BDAB CSc1ncc(Br)c(C(N)=O)n1 19865313 GQMAAPJTCIKABW-UHFFFAOYSA-N 248.105 1.060 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1CCN[C@@H](C(=O)O)CC1 169748343 SAARJRWQWGOTJL-DTWKUNHWSA-N 243.303 1.171 0 40 BDAB COCCCNCc1cnn(C(C)C)c1 163968694 ATBGFNBRMARSKE-UHFFFAOYSA-N 211.309 1.590 0 40 BDAB O=C(O)C1CCN(c2nccs2)CC1 4218950 RBLAPOMCQIFXCT-UHFFFAOYSA-N 212.274 1.444 0 40 BDAB in-vitro C[C@@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 34858380 PWXKZEOYIGIWCG-YPMHNXCESA-N 232.327 1.945 0 40 BDAB Cn1ccc(C(=O)N2[C@H]3CC[C@H]2CC(F)C3)n1 1775986073 SIXZSIBTNRDLQR-UWVGGRQHSA-N 237.278 1.525 0 40 BDAB O=C1NCCC12CCN(Cc1ccncc1)CC2 96046695 FKWNBXWVCUPUPL-UHFFFAOYSA-N 245.326 1.184 0 40 BDAB Cn1cc(-c2ccc(F)cc2)cc1C(N)=O 585362104 UYVZBOQMRYRVGQ-UHFFFAOYSA-N 218.231 1.930 0 40 BDAB O=C1NC(=O)[C@@](c2ccccc2)(C2CCCC2)N1 1695236 NDOUUHDIAZSRBE-CQSZACIVSA-N 244.294 1.912 0 40 BDAB C[C@H](Cn1ncc2ccccc21)C(=O)O 50524661 YQPIEGXNDOSVOM-MRVPVSSYSA-N 204.229 1.757 0 40 BDAB in-vitro CC1=CC[C@H]2C(=O)N(c3cc(C)on3)C(=O)[C@H]2C1 100639174 WCFKYBKMASJUKU-ZJUUUORDSA-N 246.266 1.829 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)C[C@@H]1C=CCC1 40520838 GJIZCWOCCPBVSO-NWDGAFQWSA-N 233.315 1.744 0 40 BDAB O=C(O)c1cc(F)cc(Br)c1O 20593705 MJNQXLZBKUYDRP-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB COC(=O)[C@H]1CC(=O)Nc2ccccc21 32010421 XSQXXTZNJGFELQ-QMMMGPOBSA-N 205.213 1.285 0 40 BDAB CC(=O)[C@@H]1O[C@H]2C=C3C=CCCC3=C[C@@H]2O1 4127845 HSIWLWPKDLHUSM-RWMBFGLXSA-N 218.252 1.902 0 40 BDAB CC(=O)[C@@H]1C(=O)[C@@H](C(C)=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 102940480 YHMPNGRXPJYGHK-MCDVFOBDSA-N 232.279 1.418 0 40 BDAB CNC(=O)c1cccc(NC(=O)C2CCC2)c1 21357841 ACTSNNHWWIBSAC-UHFFFAOYSA-N 232.283 1.785 0 40 BDAB CCN1C(=O)C[C@@H](Nc2cccc(C)c2)C1=O 102202711 UYKIEZMQMSZYRT-LLVKDONJSA-N 232.283 1.554 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(Cl)cc1F 8737431 HWGKZQPAQUWNCB-UHFFFAOYSA-N 244.653 1.554 0 40 BDAB O=C(NC1=NCCS1)NC1CCCCC1 2736555 OQKVNBWXJIUCLS-UHFFFAOYSA-N 227.333 1.721 0 40 BDAB O=P(O)(O)Cc1nc2ccccc2[nH]1 12296525 BELRDOYOECQWFP-UHFFFAOYSA-N 212.145 1.241 0 40 BDAB biogenic COC(=O)C(C)(C)NC(=O)c1ccc(C)cc1 23152622 HCGGXISIFZNIEU-UHFFFAOYSA-N 235.283 1.676 0 40 BDAB Cc1cc(C)nc(N2CCC[C@H](CO)C2)n1 24052915 SDVBRSCINFDUGU-NSHDSACASA-N 221.304 1.302 0 40 BDAB Nc1ccc(NCc2ccc(F)cc2)nc1N 22009505 ZLHRVQMESYQDOQ-UHFFFAOYSA-N 232.262 1.997 0 40 BDAB CC(C)CNC(=O)c1ccccc1-n1cnnn1 12409335 LJLRHVAOBZHDGF-UHFFFAOYSA-N 245.286 1.048 0 40 BDAB C[C@H]1CO[C@H](C)CN1Cc1nc(C2CC2)no1 106049087 KHDAVECPEWRRIY-DTWKUNHWSA-N 237.303 1.556 0 40 BDAB COc1ccc(N2CSCC2=O)cc1 1390971 YYEZZYULWDLVFZ-UHFFFAOYSA-N 209.270 1.733 0 40 BDAB O=C1CC(=O)[C@@H](n2cncn2)[C@@H](c2ccco2)C1 100925222 LOWWLDYHIGNSOQ-SKDRFNHKSA-N 245.238 1.128 0 40 BDAB COc1cccc(CC(=O)N2CCC(O)CC2)c1 35110629 ZSXSJAKSFOGDJL-UHFFFAOYSA-N 249.310 1.221 0 40 BDAB Oc1cc(F)cc([C@]2(O)C[C@H]3CO[C@@H](C2)O3)c1 44138224 JMYGBFCVBIBNMP-TUAOUCFPSA-N 240.230 1.254 0 40 BDAB in-vitro OCCCNC(=S)NC1CCCCC1 3165062 JNRAQWHCKNDFJF-UHFFFAOYSA-N 216.350 1.166 0 40 BDAB O=C(OCC(=O)c1ccccc1)C1=COCCO1 3257522 CQXMDJJFKQKZTC-UHFFFAOYSA-N 248.234 1.301 0 40 BDAB O=C(CCc1cccs1)NC[C@@H]1CCCO1 36140430 RUHKZFHLUNDFKE-JTQLQIEISA-N 239.340 1.976 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@H]1CCNC1 62112370 RJUXTJGBTSDAFT-JTQLQIEISA-N 222.263 1.051 0 40 BDAB CCCCNC(=O)Nc1c(C)nn(C)c1C 27927097 IPYZTMICPHFYKC-UHFFFAOYSA-N 224.308 1.959 0 40 BDAB CC[C@@H](CO)NC(=O)NCc1ccc(C)cc1 12781274 IRACKHMAETUGRG-LBPRGKRZSA-N 236.315 1.565 0 40 BDAB CC[C@@H]1CCCC[C@@H]1NS(C)(=O)=O 48345972 PJWOMHMDVNPUQD-BDAKNGLRSA-N 205.323 1.504 0 40 BDAB O=C(N[C@H]1CCc2ccccc21)c1cnccn1 12889969 FQYYOPPCJANVHM-LBPRGKRZSA-N 239.278 1.894 0 40 BDAB C[C@H]1C[C@@H](N)CN(Cc2ccccc2)C1 68593218 ZIGFEJOVAYQSSS-WCQYABFASA-N 204.317 1.856 0 40 BDAB in-vitro C[C@H](N)[C@H]1CCCCN1C(=O)c1cccn1C 63192914 ZQEKQUXDOQPKCI-WDEREUQCSA-N 235.331 1.367 0 40 BDAB CC(C)=CCN1CCC[C@@H]1C(=O)N(C)C 65622602 OQMHJQMPEFEYPB-LLVKDONJSA-N 210.321 1.505 0 40 BDAB c1ccc(-n2nnnc2NC[C@@H]2CCCO2)cc1 6579594 VODXTPKWSVMZFR-NSHDSACASA-N 245.286 1.253 0 40 BDAB Nc1cc2c(cc1-n1cccc1)OCCO2 4973508 DXVDUGYONLYGPH-UHFFFAOYSA-N 216.240 1.831 0 40 BDAB CC[C@@H]1CN(C(C)C)CCN1CCOC 69840474 VFFOHZZPGKMXQY-GFCCVEGCSA-N 214.353 1.437 0 40 BDAB CCCCOCC(=O)N1CCC[C@H](CO)C1 89954800 FWLDOPSRWJPLGY-NSHDSACASA-N 229.320 1.034 0 40 BDAB Nc1cccnc1OC[C@@H]1CCCCO1 19390344 JTCZJMYRARHOGU-VIFPVBQESA-N 208.261 1.612 0 40 BDAB CCN1CCN(Cc2cccc(C(=N)N)c2)CC1 19429896 PTRLAMANIUYXBD-UHFFFAOYSA-N 246.358 1.108 0 40 BDAB in-vitro Cc1ccccc1CC(=O)N[C@H]1CNCC[C@@H]1C 71412700 WLDZWTJFPVHMHO-JSGCOSHPSA-N 246.354 1.652 0 40 BDAB COc1ccc(NC(=O)/C(C)=C\C(=O)O)cc1 19942703 LVPLUXXIIFMLGF-FPLPWBNLSA-N 235.239 1.665 0 40 BDAB CCNC(=O)c1cc(C)nc(N2CCCCC2)n1 72239849 ATJUNDLGHXVVQZ-UHFFFAOYSA-N 248.330 1.525 0 40 BDAB CC(C)OCCN[C@@H]1CCCC[C@@H]1C(N)=O 97103539 GMRBZZGAGXJJME-WDEREUQCSA-N 228.336 1.045 0 40 BDAB CCS(=O)(=O)N(CCOC)Cc1ccco1 72301855 VNIABWBOKUAOGK-UHFFFAOYSA-N 247.316 1.078 0 40 BDAB O=C(c1cnccn1)N1CCC[C@H]2CCC[C@H]21 95401741 BUZZRXPFROPJFN-ZYHUDNBSSA-N 231.299 1.881 0 40 BDAB CN(C[C@@H]1CCNC1)C(=O)OCc1ccccc1 79017046 XPQDOUKRHNPOQO-CYBMUJFWSA-N 248.326 1.865 0 40 BDAB in-vitro N[C@H](CCOCc1ccccc1)C(=O)O 98090872 QTPSXPIAJFBGLO-SNVBAGLBSA-N 209.245 1.005 0 40 BDAB CN1CCCN(Cc2ccc(CO)cc2)CC1 20230916 YQUWAYPNHCWYNU-UHFFFAOYSA-N 234.343 1.316 0 40 BDAB COc1ccc(C2=NO[C@@H](CC(=O)O)C2)cc1 34521852 CFZUPCFKZGJDQX-SNVBAGLBSA-N 235.239 1.663 0 40 BDAB C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)O 1529317 AUTOLBMXDDTRRT-SFYZADRCSA-N 214.265 1.091 0 40 BDAB biogenic,in-vitro CCOC(=O)c1ncn2c1N[C@H](C)C[C@@H]2C 1536221766 APFUHWWWVRJMMS-SFYZADRCSA-N 223.276 1.825 0 40 BDAB NC(=O)c1ccc(NNc2ccccc2)cn1 536952162 BBVWOHSVFNQEPG-UHFFFAOYSA-N 228.255 1.620 0 40 BDAB CC(=O)NC[C@H]1CCCN1c1ccccc1 211114070 MJMPEXNAUVDXOO-CYBMUJFWSA-N 218.300 1.792 0 40 BDAB C[C@@H](O)CNC(=O)c1cc2c(s1)CCCC2 35108001 IKKLHYKHJRCFTI-MRVPVSSYSA-N 239.340 1.738 0 40 BDAB CC1(C)c2cccc(F)c2N[C@@H]1C(=O)O 218697096 HXOJSCLRTRZOCY-SECBINFHSA-N 209.220 1.982 0 40 BDAB Cc1cc(C)n(CCNC(=O)NC(C)C)n1 44159039 IJWXPYAVKAQBQZ-UHFFFAOYSA-N 224.308 1.208 0 40 BDAB O=C1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]12 225605614 XGJAFURAFKOOSW-HAFWLYHUSA-N 208.179 1.933 0 40 BDAB Cc1ccc([C@@H]2CCN[C@H]2C(=O)O)cc1 83985830 ROAUUQRQVSCSAZ-WDEREUQCSA-N 205.257 1.525 0 40 BDAB CCN1CC[C@@H](CO)N(C)c2cccnc2C1 225495551 QIPSGYMAHRQPEF-NSHDSACASA-N 235.331 1.104 0 40 BDAB biogenic,in-vitro Cc1nc(NC(=O)C2CCNCC2)sc1C 42573165 OWOQDJPLSXXRDV-UHFFFAOYSA-N 239.344 1.698 0 40 BDAB Cc1ncsc1C(=O)N(C)[C@@H]1CCC[C@H]1O 286385943 NBBIVPVXTYTLKE-RKDXNWHRSA-N 240.328 1.437 0 40 BDAB CC(C)C(=O)NCc1cc2ccccc2[nH]c1=O 41157203 RZQZMXNRWUEJAD-UHFFFAOYSA-N 244.294 1.800 0 40 BDAB Fc1ccccc1COC[C@H]1CCNC1 42771798 FHSZKKHBMHSGKY-JTQLQIEISA-N 209.264 1.952 0 40 BDAB [O-][n+]1ccccc1-c1nc2ccccc2[nH]1 46085466 RCZJJBNQDQISRQ-UHFFFAOYSA-N 211.224 1.863 0 40 BDAB O=c1[nH]nc2nc(Nc3ccc(F)cc3)ccn12 44845876 HJEBKZZYYQOMSS-UHFFFAOYSA-N 245.217 1.300 0 40 BDAB CC(=O)Nc1nc(Cl)nc(Cl)n1 196250612 XEBNHODPHVYMQI-UHFFFAOYSA-N 207.020 1.137 0 40 BDAB CC1(C)OC[C@@H]2C[C@@]21NC(=O)Nc1ccnnc1 529121107 RPQSDXLCFFSFEQ-QPUJVOFHSA-N 248.286 1.166 0 40 BDAB CC[C@@H](C)[C@@H](N)c1nc(O)c2ccncc2n1 96510446 JQTFBPXJFVGEPQ-GMSGAONNSA-N 232.287 1.776 0 40 BDAB Nc1cccn(C2CCN(C3CC3)CC2)c1=O 95097357 HEFMAJGAHIOCGX-UHFFFAOYSA-N 233.315 1.230 0 40 BDAB O=C(O)c1nccn1Cc1cccnc1 98213982 GZKPUOSZBKIDMU-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB Nc1nn(-c2ccccc2)c2nccnc12 96530027 OOSUVFBFLJGKGA-UHFFFAOYSA-N 211.228 1.398 0 40 BDAB CCCn1cc(CNCc2ccnn2CC)cn1 256055084 ZBNFXWXFKWBVPA-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB CC(C)C1(CNC(=O)Cc2cncnc2)CC1 252499040 RUFYAZNDMYAJKJ-UHFFFAOYSA-N 233.315 1.572 0 40 BDAB c1cnc(C2CCN(Cc3c[nH]cn3)CC2)cn1 257329532 XKIUZLMMRWCBPS-UHFFFAOYSA-N 243.314 1.579 0 40 BDAB Cc1c(CN2CCC[C@H]2c2cc[nH]n2)cnn1C 257221829 DQROFHAHKJIRAF-ZDUSSCGKSA-N 245.330 1.789 0 40 BDAB COC(=O)CCCNC(=O)C[C@@H]1C=CCC1 52835806 BACPXWDYQJMGSU-SNVBAGLBSA-N 225.288 1.412 0 40 BDAB CC(C)n1nnnc1-c1ccnc(O)c1 685938622 XQPWYDILYUSERF-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB CCOC(=O)[C@@H](C)n1nnc(-c2ccccc2)n1 43638408 AHYQKURDWSYSNN-SECBINFHSA-N 246.270 1.464 0 40 BDAB CCNC(=O)c1ccnc(SCC)c1 52931491 XTFNRONIQOMKJU-UHFFFAOYSA-N 210.302 1.943 0 40 BDAB CN(CCc1ccncc1)c1ncc(F)cn1 269517212 UURPDPSPAXQLIC-UHFFFAOYSA-N 232.262 1.690 0 40 BDAB NC[C@H]1CCCN(Cc2ccccc2F)C1 11888335 OTPUDEQDIQZGOD-LLVKDONJSA-N 222.307 1.996 0 40 BDAB Clc1cnn(C2C[C@@H]3CC[C@H](C2)N3)c1 698767508 JBJCSILJKUFGKP-ULKQDVFKSA-N 211.696 1.992 0 40 BDAB O=C(O)C(=O)NCCSc1ccccc1F 95943146 LLORLOXJNINTGH-UHFFFAOYSA-N 243.259 1.119 0 40 BDAB CNC(=O)CSCc1ccc(C)cc1 5413956 BBDHGRGDCYWAQC-UHFFFAOYSA-N 209.314 1.974 0 40 BDAB COc1cccc([C@H](O)CNC(C)C)c1 12359670 JZRMOFFUDLPSGK-GFCCVEGCSA-N 209.289 1.727 0 40 BDAB biogenic,in-vitro COC(=O)NCc1nc2cc3cn[nH]c3cc2[nH]1 16951364 KOJAFFCKVYRONN-UHFFFAOYSA-N 245.242 1.295 0 40 BDAB O=C(O)/C=C/C(=O)O[C@H]1C[C@H]2CC[C@@H]1C2 4503287 LYWHMRGFYPLVAT-FWMNBOHYSA-N 210.229 1.359 0 40 BDAB O=C1N(c2ccccc2)CCC12CCNCC2 1872150 HIACYYOFSSWMQV-UHFFFAOYSA-N 230.311 1.793 0 40 BDAB CC(C)C(=O)OCC(=O)N1CCc2ccccc21 8921008 JPUXBEUUPHXPCK-UHFFFAOYSA-N 247.294 1.775 0 40 BDAB O=C(NCCc1ccsc1)c1ccc[nH]c1=O 40087291 QTVGIOMNBAPKRC-UHFFFAOYSA-N 248.307 1.409 0 40 BDAB O=c1cc(CSCc2ccccc2)[nH]c(=O)[nH]1 20031278 QNFIDULTCCXLRL-UHFFFAOYSA-N 248.307 1.497 0 40 BDAB O=C(c1cnccn1)N(Cc1ccco1)C1CC1 40497012 LCYNOUSVRZMNDP-UHFFFAOYSA-N 243.266 1.874 0 40 BDAB CCn1nccc1[C@@H](C)NCc1cc(C)n[nH]1 20352913 PPDPVVHKJYXNHH-SNVBAGLBSA-N 233.319 1.785 0 40 BDAB COc1ccc(NC(=O)CC(C)=O)cc1OC 564259 BQCYBJWAQBWXCT-UHFFFAOYSA-N 237.255 1.621 0 40 BDAB Cc1nnc(NC(=O)NCC(C)C)s1 40526545 ZNIBJASARRMFSM-UHFFFAOYSA-N 214.294 1.624 0 40 BDAB CC(C)N(C)c1ncnc2c1cnn2C 1577349 ACQZDWVVKAKBAO-UHFFFAOYSA-N 205.265 1.208 0 40 BDAB COc1ccc(OC)c(CCCCC(N)=O)c1 1594142 XUMAXXFMYPRUIA-UHFFFAOYSA-N 237.299 1.902 0 40 BDAB CCCCC[C@H](CC(=O)O)[C@H](N)C(=O)O 1631058 MFDCZCJGNDQUIM-APPZFPTMSA-N 217.265 1.070 0 40 BDAB O=C1CCN=C2C=CC(Br)=CN12 1655495 LGDGDRRWEHDBNQ-UHFFFAOYSA-N 227.061 1.423 0 40 BDAB CCN(CCO)Cc1nc2ccccc2[nH]1 1664129 VGXHFHTVJXLJLC-UHFFFAOYSA-N 219.288 1.377 0 40 BDAB Cc1ccc(NC(=S)NCCO)cc1C 1727233 DQXAWIJZQJGVHS-UHFFFAOYSA-N 224.329 1.582 0 40 BDAB CC(C)OCCCNCc1cccnc1 2598899 JQNHRXMVGPRKSX-UHFFFAOYSA-N 208.305 1.986 0 40 BDAB NC(=O)CN1CCC[C@H]1CCc1ccccc1 52106010 HHNSJVMUOFWACK-ZDUSSCGKSA-N 232.327 1.569 0 40 BDAB O=C1Nc2ccccc2C12CCN(CCF)CC2 109851333 RWNLQFKLVAKGFX-UHFFFAOYSA-N 248.301 1.942 0 40 BDAB O=C(O)CCS[C@H]1CCS(O)(O)C1 100848436 DEAYBDLDRLUUEO-LURJTMIESA-N 226.319 1.717 0 40 BDAB Cc1ccc(CNC(=O)c2ccoc2)cn1 32937134 OZXJTCGZVPQWMC-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB CC(=O)N1N=C(C)[C@H]2[C@H]3[C@@H](C[C@]21O)C3(C)C 518478 PVPPTBXEVMTCRI-KLBPJQLPSA-N 222.288 1.205 0 40 BDAB biogenic CC(C)(Br)C(=O)N1CCCC1 41695477 XVYDHYZSNIGUAO-UHFFFAOYSA-N 220.110 1.782 0 40 BDAB C[C@@H](C(=O)Nc1cccc(CN)c1)n1cccn1 22211798 AEFLDURKLNJTLF-JTQLQIEISA-N 244.298 1.542 0 40 BDAB in-vitro COC[C@@H](C)NC(=S)Nc1ccc(C)cn1 22270414 YRQQFZUOOSAYKK-SECBINFHSA-N 239.344 1.711 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1ccccc1Cl 56958684 JGQMSOHBYCXLNS-IUCAKERBSA-N 225.675 1.728 0 40 BDAB Cc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cn1 22474262 DTLJRJCSUPGJGY-SECBINFHSA-N 248.282 1.214 0 40 BDAB CC(C)c1noc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)n1 102682317 KVDAYCBYXXWUME-YIZRAAEISA-N 223.276 1.925 0 40 BDAB CO/C(O)=C(/[N+]#N)S(=O)(=O)c1ccccc1 34483605 KPNCGLSDUFKJNV-HJWRWDBZSA-O 241.248 1.644 0 40 BDAB NC1CCN(Cc2cccc(F)c2F)CC1 37412682 NVRMNFSPLNDWGX-UHFFFAOYSA-N 226.270 1.888 0 40 BDAB COc1ccccc1Cn1ccnc1N 37483178 PVHLOYZJMIFGBG-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB Cn1ccc(CSc2ncccn2)cc1=O 53336839 MPGWRZKPKPSXOO-UHFFFAOYSA-N 233.296 1.468 0 40 BDAB CCn1cc(CCC(=O)NC2CC2)c(C)n1 28575499 JXFXWJOGZPEITR-UHFFFAOYSA-N 221.304 1.423 0 40 BDAB CC(C)(C)S(=O)(=O)c1ccc(N)cc1 57218791 VXTGHQVOJWLPSI-UHFFFAOYSA-N 213.302 1.841 0 40 BDAB in-vitro Cn1nc(-c2ccc3c(c2)OCO3)cc1C(=O)O 26420154 OFBLUTIPOCAQPA-UHFFFAOYSA-N 246.222 1.514 0 40 BDAB in-vitro c1coc(-c2ccc(N3CCNCC3)nn2)c1 26420658 JOJLWRSXVULWEK-UHFFFAOYSA-N 230.271 1.146 0 40 BDAB Cc1c(CNc2cnn(C)c2)cnn1C 20350927 ZHIZQTAXVOUQNO-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB COC[C@@H](C)NC(=O)c1cn2ccccc2n1 44893747 AMMMHUVFYOQVIU-SECBINFHSA-N 233.271 1.099 0 40 BDAB CCOc1ccc(-c2ccc(=O)[nH]n2)cc1 16887349 RHVSZNYYPAWPCX-UHFFFAOYSA-N 216.240 1.836 0 40 BDAB in-vitro CC(C)CCC(=O)N1CCC[C@H](C(N)=O)C1 48088400 VQANXZBSFXQGKG-JTQLQIEISA-N 226.320 1.147 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CCSCC1 49213553 FYSVMDWJZQFXCV-SNVBAGLBSA-N 211.330 1.918 0 40 BDAB CNC(=O)c1c(C)nc2ccc(C)cn12 5285968 ZPYWSIYQJNCSNY-UHFFFAOYSA-N 203.245 1.311 0 40 BDAB COCC(=O)c1cc(F)c(F)cc1F 306475394 XSHGCJQRNRVQGZ-UHFFFAOYSA-N 204.147 1.933 0 40 BDAB C[C@@]1(COc2ccccc2)NCCc2[nH]cnc21 65531415 FIMZCXNXNVBYFD-AWEZNQCLSA-N 243.310 1.850 0 40 BDAB CCCNC(=O)[C@@H](C)NC(=O)Nc1ccccc1 14234704 KYAOHWKQXFAWKL-SNVBAGLBSA-N 249.314 1.723 0 40 BDAB CCOc1ccc([C@H](C)NS(C)(=O)=O)cc1 14229430 JALBNADJLRYYIQ-VIFPVBQESA-N 243.328 1.696 0 40 BDAB CCS(=O)(=O)Nc1cc(C)ccc1OC 5582432 HWNFYZXYQMEBPS-UHFFFAOYSA-N 229.301 1.765 0 40 BDAB COC(=O)c1cc(-c2oc(C)nc2C)[nH]n1 15086056 VAVAHDZIZDCQSB-UHFFFAOYSA-N 221.216 1.468 0 40 BDAB Nc1cccc2c(S(=O)(=O)O)ccc(O)c12 5933703 SOXXKJYGIOINNC-UHFFFAOYSA-N 239.252 1.374 0 40 BDAB C[C@H](c1cccnc1)N(C)S(C)(=O)=O 68349271 QOZCXDUDORYHAP-MRVPVSSYSA-N 214.290 1.034 0 40 BDAB NC(=S)c1ccccc1CN1CCCC1 19514138 VMXVYHHLVOWKQF-UHFFFAOYSA-N 220.341 1.917 0 40 BDAB Cn1cc([C@H]2CCCN2C(=O)c2ccn[nH]2)cn1 71796776 VVXHLJJYXPIZNE-LLVKDONJSA-N 245.286 1.121 0 40 BDAB C[C@@H](NC(=O)C1CCC1)C(=O)OCC(C)(C)C 71803642 CIRRRNPIOGVGFO-SECBINFHSA-N 241.331 1.881 0 40 BDAB CC1(C)C[C@@H](NCCc2nc[nH]n2)C(C)(C)O1 94424532 BMLLGIWYOPYZHW-SECBINFHSA-N 238.335 1.283 0 40 BDAB COc1cc(Cl)c(CN)cc1OC 66148483 RPEWDZWYXHOICS-UHFFFAOYSA-N 201.653 1.816 0 40 BDAB Nc1ccn(CCOc2ccc(F)cc2)n1 67800428 KNZGCIZQQJUQMU-UHFFFAOYSA-N 221.235 1.683 0 40 BDAB Cc1cc(C(F)F)nn1C[C@@H](C)C(=O)O 408716175 JPOYUOWHDOIQJG-RXMQYKEDSA-N 218.203 1.850 0 40 BDAB Brc1ncnc(Br)n1 71255855 XGHDYDDFXRLPLQ-UHFFFAOYSA-N 238.870 1.397 0 40 BDAB CCn1c(CO)nc2cc(OC)ccc21 74298158 LVHISCMDLGYDHF-UHFFFAOYSA-N 206.245 1.557 0 40 BDAB c1ccc2c(N[C@@H]3CCCNC3)ncnc2c1 71397654 HPVKBVQIZFDAFJ-SNVBAGLBSA-N 228.299 1.794 0 40 BDAB [O-][n+]1cccc(OCc2ccccc2)c1 79006890 IECKFZZLWCJQMO-UHFFFAOYSA-N 201.225 1.899 0 40 BDAB COC[C@](C)(O)CNC(=O)NC1CCCCC1 70057645 YRAUJKXGGSHLQR-GFCCVEGCSA-N 244.335 1.016 0 40 BDAB NC[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 70052198 AZZQFBFCMJMWKZ-SNVBAGLBSA-N 222.263 1.133 0 40 BDAB CN(Cc1ccccc1)[C@@H]1CCCN(CCO)C1 79414121 CUNBLCVPFGTCRK-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB CCCC(=O)N1CCC[C@H](c2noc(C)n2)C1 72350750 UCGLDUMTLXSNDZ-JTQLQIEISA-N 237.303 1.884 0 40 BDAB CC[C@@H](C)[C@H](N)CN1CCN(C(C)C)CC1 36190176 DDZMFNXEGLFZQJ-CHWSQXEVSA-N 227.396 1.386 0 40 BDAB CN1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1 39348981 TWPUPYDZIUZHII-KBPBESRZSA-N 216.328 1.680 0 40 BDAB CCOC(=O)[C@@H]1C[C@H]2C(=O)CCCC[C@@H]2N1 212420009 ZKQFKCSGDYCDAX-UTLUCORTSA-N 225.288 1.039 0 40 BDAB CC(=O)c1ccc(N)c2c1OC(F)(F)O2 199546981 RPDXYSQGHCUUBF-UHFFFAOYSA-N 215.155 1.793 0 40 BDAB O=C(O)[C@@H]1CSCN1Cc1cccs1 40449122 PYKWXZZVBULGFX-QMMMGPOBSA-N 229.326 1.708 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1C[C@H](OC(C)(C)C)CN1 82308273 YXZJRETWUVFEFX-UWVGGRQHSA-N 243.347 1.874 0 40 BDAB COC(=O)c1cccc(-n2ccnc2)c1 42684324 CWINGXPWIXWOBS-UHFFFAOYSA-N 202.213 1.659 0 40 BDAB CN(C)CCCN1CCN[C@H]2CCCC[C@@H]21 225711971 YPIRJMMOVGXRPY-STQMWFEESA-N 225.380 1.155 0 40 BDAB COc1ccc(SC2=NCCN2)cc1 226820267 VJRDYESYNRLMHF-UHFFFAOYSA-N 208.286 1.747 0 40 BDAB CN(C)c1cccc(-c2cc(N)on2)c1 85210730 QJIZQQAQWVHFCV-UHFFFAOYSA-N 203.245 1.990 0 40 BDAB Cc1ccc(N2CC[C@@H](OCCN)C2)cc1 96528314 QIMRBZGUGJQVSA-CYBMUJFWSA-N 220.316 1.549 0 40 BDAB COc1ccccc1C(=O)NC1(C)CCOCC1 95435028 OYCHFPFTLNALSN-UHFFFAOYSA-N 249.310 1.994 0 40 BDAB CC(C)(C)OC(=O)Nc1cnccc1CO 95775056 LBQTTYISHKWDIY-UHFFFAOYSA-N 224.260 1.921 0 40 BDAB Nc1cc(N2CCNCC2)cc(C(F)(F)F)c1 95831380 GRZPBCDAMJHWCZ-UHFFFAOYSA-N 245.248 1.697 0 40 BDAB N[C@@H]1CCCN(CCCN2CCCCC2)C1 96523555 YOZAZXAPKQMJTN-CYBMUJFWSA-N 225.380 1.286 0 40 BDAB N[C@@H]1CCCN(c2cc3c(nn2)CCCCC3)C1 96516142 WJWFXXDZUSLNAQ-GFCCVEGCSA-N 246.358 1.673 0 40 BDAB O[C@@H](CCC1OCCCO1)c1ccco1 95728544 BFRDDOLNTCRBPT-VIFPVBQESA-N 212.245 1.856 0 40 BDAB CN(C1CCNCC1)C1C[C@@H]2CC[C@@H](C1)N2C 242498430 HDPBTGLBUGNUOB-STQMWFEESA-N 237.391 1.295 0 40 BDAB Cn1nccc1-c1cncc([C@H]2CCCN2)n1 257210648 BVPDEWLEGUISSK-SECBINFHSA-N 229.287 1.302 0 40 BDAB c1ccc(OCC[C@@H]2CCOC3(CNC3)C2)nc1 263621728 CDEZGCCBISBZHD-GFCCVEGCSA-N 248.326 1.619 0 40 BDAB CO[C@]1(COc2ccccc2)CCCNC1 378911706 JTKLYYBRYWWGDC-CYBMUJFWSA-N 221.300 1.834 0 40 BDAB O[C@]1(COc2cccc(Cl)c2)CCCNC1 383824404 KKHVKDWIJXOVLO-GFCCVEGCSA-N 241.718 1.833 0 40 BDAB CN1C(=O)CC[C@H](C(N)=O)[C@H]1c1ccccc1 62152169 AAPYFDAXQGYUCK-CMPLNLGQSA-N 232.283 1.081 0 40 BDAB in-vitro C[C@H](N)[C@H]1CCCN(C(=O)c2cccn2C)C1 70172940 SXDZAKUAADSFSB-QWRGUYRKSA-N 235.331 1.225 0 40 BDAB Nc1cn2cc(Br)ncc2n1 88190143 HDHWDOMFULLEJI-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@]12CC[C@H](F)[C@@H]1CNC2 167216159 LTYWGNZNVSBEFB-HOTUBEGUSA-N 244.310 1.601 0 40 BDAB Cn1nccc1CN1CCC[C@H]1Cn1ccnc1 188400398 BUSJDKFQYOKEJF-ZDUSSCGKSA-N 245.330 1.281 0 40 BDAB CN(C)c1nccc(N2CCCCC2)n1 77210212 QBGOTLGXJVGPAH-UHFFFAOYSA-N 206.293 1.533 0 40 BDAB COC[C@@H](O)COc1cccc(C)c1F 225564305 PTYHURVRURHNPO-SECBINFHSA-N 214.236 1.520 0 40 BDAB C[C@@H](c1ccccc1)n1ccn(C)c(=O)c1=O 1888875576 IDUJKGMKQVJQPI-JTQLQIEISA-N 230.267 1.156 0 40 BDAB C[C@H](CCCO)N[C@H]1CSC1(C)C 388815806 SFIMWHXUVLFQPZ-BDAKNGLRSA-N 203.351 1.631 0 40 BDAB COc1ccc(Cl)cc1NC(=O)CN 11956892 MCEBNXJFOQJQBU-UHFFFAOYSA-N 214.652 1.246 0 40 BDAB CN1C(=O)/C(=C/c2ccccc2)N(C)C1=S 4649126 TVFNLUHIYWOUOA-NTMALXAHSA-N 232.308 1.716 0 40 BDAB Nc1ccc(OC[C@H]2CCCO2)c(F)c1 14630633 DXZDCWKEIBENSC-SECBINFHSA-N 211.236 1.966 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@H]1CO 953118750 ITSSYHMMJUHDDK-KXUCPTDWSA-N 227.304 1.624 0 40 BDAB Cc1ccc(NCC(=O)NC2CC2)cc1C 20050843 WSUJTXBBXYTWHY-UHFFFAOYSA-N 218.300 1.994 0 40 BDAB CCCCOCCNCc1cnn(C)c1 40506608 FPQUUKHISVELDS-UHFFFAOYSA-N 211.309 1.326 0 40 BDAB CC[C@H](C)OC(=O)C[C@H](O)C(=O)O[C@@H](C)CC 1687922 ZIMBBQCBXSMSPH-GUBZILKMSA-N 246.303 1.421 0 40 BDAB COc1cc2nccnc2c(N)c1OC 1718608 ASEJLJNYULOOOK-UHFFFAOYSA-N 205.217 1.229 0 40 BDAB C[C@H](O)CN1CCN(Cc2ccccc2)CC1 32089890 JBYHHQGWFKBNMP-ZDUSSCGKSA-N 234.343 1.185 0 40 BDAB O=C(c1ccccc1)N1CCCC[C@H]1CO 3100380 RGIJNYKDGHSPHP-LBPRGKRZSA-N 219.284 1.674 0 40 BDAB CCOC(=O)[C@H](NC(=O)CC)C(F)(F)F 3161564 DMQSTVIOYLFAJS-LURJTMIESA-N 227.182 1.007 0 40 BDAB CSCc1nc2ccccc2n1CC(=O)O 3888561 JGHLMVTUGGUWNM-UHFFFAOYSA-N 236.296 1.984 0 40 BDAB Cc1cc(CN2C[C@@H](C)OC[C@@H]2C)no1 45785184 BIFRKQHWJQKJLO-WCBMZHEXSA-N 210.277 1.592 0 40 BDAB CCC[C@H](NC(=O)C1[C@H]2CCC[C@H]12)c1nnn[nH]1 101623970 VQORVLYIYKGCQJ-CIUDSAMLSA-N 249.318 1.203 0 40 BDAB CN(C)CCOc1ccc(Cl)cc1C(=O)O 11886544 NIQBWPASODRYKV-UHFFFAOYSA-N 243.690 1.979 0 40 BDAB in-vitro COCC(=O)N1CCC[C@H]1c1ccccc1 32906932 ZIOVWWSCECPGBC-LBPRGKRZSA-N 219.284 1.997 0 40 BDAB CCOCCOC(=O)c1n[nH]c2ccccc12 21711947 OBASUTSLFIOCSD-UHFFFAOYSA-N 234.255 1.756 0 40 BDAB Cc1noc(COc2ccccc2C(=O)O)n1 20253521 RWTIWBZJBFRCFM-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB OCCOC1CCN(Cc2ccccc2)CC1 59711729 HPDHYAAFSGEZLK-UHFFFAOYSA-N 235.327 1.660 0 40 BDAB Oc1cnnc(SCc2ccccc2)n1 1281250 NWXGZONMDISUET-UHFFFAOYSA-N 219.269 1.870 0 40 BDAB Cc1cccc(CN(C)CC(=O)N(C)C)c1 58158906 FREYQAVWJYDOSP-UHFFFAOYSA-N 220.316 1.515 0 40 BDAB CC1(C)CCCC2=C1C[C@@H]1C(=O)N(N)C(=O)[C@H]1C2 2228116 OEZYZXPAGAUGSX-UWVGGRQHSA-N 248.326 1.762 0 40 BDAB C[C@H](CC(=O)Nc1cccnc1)n1cncn1 28295787 ZJTGCQTUJAPVAW-SECBINFHSA-N 231.259 1.263 0 40 BDAB O=C(O)CS[C@@H](O)C(=O)c1ccccc1 3300098 PXMFTQGDYRMEFO-SNVBAGLBSA-N 226.253 1.006 0 40 BDAB in-vitro CCCN(CCO)CC(=O)N1CCCC[C@H]1C 49825524 CYXYOBJERMKJBT-GFCCVEGCSA-N 242.363 1.092 0 40 BDAB CC(C)[C@@H]1CCc2[nH]c(=O)c(C(=O)O)cc2C1 49827307 FFVHBWCZMRJKOR-MRVPVSSYSA-N 235.283 1.834 0 40 BDAB in-vitro CCOc1ccc([C@@H]2C[C@@]2(N)C(=O)O)cc1 62712816 XFUKDZTXONCYEP-JQWIXIFHSA-N 221.256 1.355 0 40 BDAB O=C(NCCc1cccs1)C(F)(F)F 70233314 ZQAIRGFWBKGYKR-UHFFFAOYSA-N 223.219 1.969 0 40 BDAB COc1cccc2c1cc1c(=O)[nH]ncn12 8970565 QBSPTLFYYLYEIX-UHFFFAOYSA-N 215.212 1.184 0 40 BDAB CCCCOC(=O)[C@@H](C)NC(=O)C1CCC1 66150454 HYZHRVHJVZKUMM-SECBINFHSA-N 227.304 1.635 0 40 BDAB NC(=O)COc1c(Cl)cccc1Cl 6918473 VPSGAAGEKFTIDY-UHFFFAOYSA-N 220.055 1.858 0 40 BDAB O=C(O)c1cccn(Cc2ccccc2F)c1=O 8769015 BEQYMJZHRNDELX-UHFFFAOYSA-N 247.225 1.734 0 40 BDAB Cc1nn(C)cc1-c1n[nH]cc1Br 15937302 BHJVEWYVTSPEPT-UHFFFAOYSA-N 241.092 1.881 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@H]1CCCNC1 19409384 VTWUCBHFXGCKCS-VIFPVBQESA-N 222.263 1.764 0 40 BDAB CCS(=O)(=O)Nc1ccc(C)cc1N 20157130 HYCIYUWILFMMQQ-UHFFFAOYSA-N 214.290 1.339 0 40 BDAB NCc1ccc(C(=O)NC2CCCC2)cc1 19722296 NMCOKTLEYLTLOE-UHFFFAOYSA-N 218.300 1.818 0 40 BDAB CCOC(=O)c1cc2c(N)cc(N)cc2[nH]1 21982364 HBAHZEKBDLGTDW-UHFFFAOYSA-N 219.244 1.509 0 40 BDAB Clc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1 71792300 JRXFRRAVHNPHTL-RYUDHWBXSA-N 222.719 1.886 0 40 BDAB CSCC[C@H](C)NC(=O)NC1CCC1 96413094 HPZNSHIXJCUOEQ-QMMMGPOBSA-N 216.350 1.980 0 40 BDAB CCOC(=O)[C@@]1(N)C[C@H]1c1ccccc1 75422379 DXQQKLKCMSJJEX-CMPLNLGQSA-N 205.257 1.435 0 40 BDAB CCC[C@@](C)(CO)NC(=O)c1ncccc1O 97102521 YUVATGHVHOUOSU-LBPRGKRZSA-N 238.287 1.068 0 40 BDAB C[C@H](CN(C(=O)C1CC=CC1)C1CC1)C(=O)O 97231908 GFTCMZGLPZPLEF-SECBINFHSA-N 237.299 1.664 0 40 BDAB O=C(O)C/C(=C\c1cccc(O)c1)C(=O)O 72434028 GAMYCNNWJUAQFE-XBXARRHUSA-N 222.196 1.335 0 40 BDAB COCCC1(C(=O)N[C@H]2CCCC[C@H]2O)CC1 95441384 IDRMKCHTLSTYRE-WDEREUQCSA-N 241.331 1.223 0 40 BDAB CCc1ccc(C(=O)OCCCNC(N)=O)o1 78803803 QBTJIKPSGFERHX-UHFFFAOYSA-N 240.259 1.057 0 40 BDAB Cc1cc(C)nc(NC[C@@H]2CCCO2)n1 22126825 KUBAQLCMCXZPPS-JTQLQIEISA-N 207.277 1.684 0 40 BDAB OCCC1(CNc2ccccn2)CCOCC1 74771552 XUSAKJXUGGUIQW-UHFFFAOYSA-N 236.315 1.673 0 40 BDAB CSC[C@@](C)(O)CNc1nc(C)cc(C)n1 79017061 SOCGBJYZRXUIJC-NSHDSACASA-N 241.360 1.619 0 40 BDAB CCN1CCN(CC2(N)CCCCC2)CC1 20073876 YGQYCXSQHFYNQP-UHFFFAOYSA-N 225.380 1.286 0 40 BDAB CCOC(=O)C(C[C@H]1CCCO1)C(=O)OCC 21986276 DNNUDKVYVAZVKN-SECBINFHSA-N 244.287 1.298 0 40 BDAB OC1(Cc2ccccc2F)CCOCC1 63076831 NTWRULSSTLKHSB-UHFFFAOYSA-N 210.248 1.910 0 40 BDAB Cc1n[nH]c(=O)c2nc(-c3ccncc3)[nH]c12 6474011 ZSZGFTBJJRGZKJ-UHFFFAOYSA-N 227.227 1.017 0 40 BDAB O[C@H]1CCC=CCC[C@@H]1N1CCOCC1 536954797 MFKWRYOIVPEJQW-RYUDHWBXSA-N 211.305 1.178 0 40 BDAB CC[C@H](CNC(=O)c1cnccn1)N1CCCC1 32653702 MZKLHWUJEMGEBM-LLVKDONJSA-N 248.330 1.081 0 40 BDAB CCn1ccc(C(=O)NCCc2ccncc2)n1 38549681 LQVVBVNVMAXTDX-UHFFFAOYSA-N 244.298 1.271 0 40 BDAB CN[C@@H]1CCN(Cc2ccccc2)C1=O 49647563 ODKNMKPCCBAERN-LLVKDONJSA-N 204.273 1.007 0 40 BDAB NC(=O)c1ccc2c(c1)nc1n2CCCC1 226251989 IXHVBLYBKXUYDJ-UHFFFAOYSA-N 215.256 1.472 0 40 BDAB CCOc1ccccc1C[C@@H](OC)C(=O)O 225105691 KPNCBQAGFJTGBA-LLVKDONJSA-N 224.256 1.727 0 40 BDAB COC(=O)CCCNC(=O)/C=C/c1ccccc1 48429094 WSBMBUDJGDZOGP-MDZDMXLPSA-N 247.294 1.769 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(c3ccncc3)=NN[C@H]2C1 228925104 UOSFSCRYGFPHMX-CMPLNLGQSA-N 243.310 1.763 0 40 BDAB C[C@H]1[C@H](N)C(=O)N1c1cccc2ccccc12 225776886 WMWHRXOHXCNIMQ-ZANVPECISA-N 226.279 1.902 0 40 BDAB CCCc1nn2c(c1C(=O)O)OCCC2 225809605 ODQPOQAVDBGMIV-UHFFFAOYSA-N 210.233 1.316 0 40 BDAB N=C(N)c1cc(F)ccc1Br 199752827 AUMFCZVXNMUZQS-UHFFFAOYSA-N 217.041 1.872 0 40 BDAB CCOC(=O)c1c(N)ncn1-c1ccc(C)cc1 82309534 AUPUHYZBHFVDLG-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CCn1ncc(I)c1F 95098463 GNGIUJOCVFGJLH-UHFFFAOYSA-N 240.019 1.647 0 40 BDAB NCc1cn(Cc2ccc(F)cc2F)cn1 236234598 YHDXNHCDOHPGRW-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB C[C@H]1COCCN1C(=O)NCCC1=CCCC1 95435284 KFWJEBSWZLOBNY-NSHDSACASA-N 238.331 1.917 0 40 BDAB O=C(O)[C@@H]1C(=O)OC[C@H]1c1ccccc1F 242701943 WUDIKIOWOMDUJV-IONNQARKSA-N 224.187 1.167 0 40 BDAB O=C1C[C@]2(C[C@H]3CC[C@H]2N3)Oc2ccccc21 253615861 CFFZNYKUCHNBJR-FZQKWOKYSA-N 229.279 1.915 0 40 BDAB O=C(NC[C@H]1CCCO1)Nc1ccc(F)cn1 181862031 HYXOLZKFUXHACE-SECBINFHSA-N 239.250 1.521 0 40 BDAB CCn1nccc1CNc1nn(C)cc1C 256050447 FAYXWHMEXALQCI-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB O[C@]1(COc2ccc(F)cc2)CCCNCC1 399616383 RFQVZENGVALTFZ-CYBMUJFWSA-N 239.290 1.709 0 40 BDAB CCCn1cc(N)c(C(=O)NC(C)C)n1 685936747 VCQDOJFMPVRIPQ-UHFFFAOYSA-N 210.281 1.014 0 40 BDAB Cc1cc(C)n(CCNC(=O)NC(C)(C)C)n1 44159041 YECYPFRBJHKDQS-UHFFFAOYSA-N 238.335 1.598 0 40 BDAB CC[C@@H](C)NC(=O)N[C@H](C)c1cnn(C)c1C 47577818 VWKQUESSPMMKSP-RKDXNWHRSA-N 238.335 1.887 0 40 BDAB O=C(O)c1cc(O)n(-c2cccc(F)c2)n1 49668113 NLLIYXGTGNJMRT-UHFFFAOYSA-N 222.175 1.415 0 40 BDAB CC(C)Oc1ccc(-c2nnn[nH]2)cc1N 95151155 YNICVNGBKJUNBG-UHFFFAOYSA-N 219.248 1.236 0 40 BDAB c1cc(C[C@@H]2CNCCOC2)c2ccnn2c1 221923809 JXWOSLJBLTYPBH-LLVKDONJSA-N 231.299 1.113 0 40 BDAB CCCn1cc(C(=O)N[C@H](C)CC)c(N)n1 1548919439 VOLNWUMEVZPJDF-MRVPVSSYSA-N 224.308 1.404 0 40 BDAB CC(C)CNC[C@@H]1CN(CC(C)C)CCO1 6550640 JYLDLRCXCSIDDJ-CYBMUJFWSA-N 228.380 1.589 0 40 BDAB CN1CCC2(CC1)CO[C@@H](Cc1cncnc1)C2 205676150 YWSCPTKJJVMTKZ-ZDUSSCGKSA-N 247.342 1.520 0 40 BDAB CC(=O)[C@H]1C(=O)Nc2ccccc2[C@@H]1C 6525810 DNMLKCYZXUXTBP-CPCISQLKSA-N 203.241 1.947 0 40 BDAB Nc1cccc2c(O)c(S(=O)(=O)O)ccc12 5162089 WIBJYEYYELZZGS-UHFFFAOYSA-N 239.252 1.374 0 40 BDAB N[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1 144131803 NBKHNDIYBVAYEC-NSHDSACASA-N 226.270 1.855 0 40 BDAB CCN(CC)C(=O)CC1CCN(C)CC1 74920964 RMAZAGCGEQKIDT-UHFFFAOYSA-N 212.337 1.587 0 40 BDAB CCN1CCN(c2nccs2)[C@H](C)C1 89977273 ZKORRQVVLIEFCK-SECBINFHSA-N 211.334 1.674 0 40 BDAB Cc1noc(C)c1CN[C@@H]1COC[C@@H]1F 585297502 FQKBYZLCRYINEG-VHSXEESVSA-N 214.240 1.118 0 40 BDAB COCCNC(=O)COc1ccc(C)cc1 3093804 JSKFAQFVYNBVKB-UHFFFAOYSA-N 223.272 1.136 0 40 BDAB CCN1C(=O)[C@H](NC(C)=O)c2ccccc21 100150719 GFFXSWPZBYFXHN-LLVKDONJSA-N 218.256 1.230 0 40 BDAB O=C(c1ccccn1)N1CCC2(CC1)OCCO2 31180075 WARNHBQZVZSUPG-UHFFFAOYSA-N 248.282 1.061 0 40 BDAB O=C(COc1ccccc1O)N1CCCC1 55481 YDCHYNWLTLANRZ-UHFFFAOYSA-N 221.256 1.393 0 40 BDAB CCOC(=O)c1nnn(-c2ccccc2)c1N 1702605 JTZPCFZHFOAHBG-UHFFFAOYSA-N 232.243 1.026 0 40 BDAB CCC(C)(C)NS(=O)(=O)c1c(C)noc1C 7376810 ZDQBOMPLZMPIGC-UHFFFAOYSA-N 246.332 1.758 0 40 BDAB CC(C)CCNC(=O)c1cccc(NC(N)=O)c1 20899656 CSWFFZGSKMCFNW-UHFFFAOYSA-N 249.314 1.953 0 40 BDAB N[C@@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 41028564 DRTDONXGTUKIPO-OQHXTRMZSA-N 248.301 1.789 0 40 BDAB COc1ccccc1C(=O)N1CCO[C@H](C)C1 32863440 CDDCPZUHYKJFKS-SNVBAGLBSA-N 235.283 1.556 0 40 BDAB CCNC(=O)CCOc1cccc(C)c1 2665039 SKVDZJIUAHBYEX-UHFFFAOYSA-N 207.273 1.900 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1nccs1 101268548 YZAZRTPOFWTHDJ-HXFLIBJXSA-N 246.291 1.455 0 40 BDAB C[C@H](C(=O)O)N(C)Cc1ccc2c(c1)OCO2 33465908 TUOCYXSRFPUKGK-MRVPVSSYSA-N 237.255 1.320 0 40 BDAB CC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1 22699177 DNYIDVSDKGJLEJ-UHFFFAOYSA-N 242.296 1.496 0 40 BDAB in-vitro CN1CCC[C@H]1[C@H]1NCCc2ccccc21 22788813 DRIGFTUOAYXPIK-KBPBESRZSA-N 216.328 1.968 0 40 BDAB COCCOC(=O)Nc1cccc(N)c1 37222872 ZBYDMKPFQILQOD-UHFFFAOYSA-N 210.233 1.464 0 40 BDAB in-vitro CCn1cc(NCc2ccnn2CC)cn1 20351010 IMXGERDRJZTSLJ-UHFFFAOYSA-N 219.292 1.732 0 40 BDAB COc1ccc(NC(=O)CNC(C)C)cn1 37394698 UFWYAGFMOALPPU-UHFFFAOYSA-N 223.276 1.027 0 40 BDAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCNC1 34939011 UVDVBUWYEJTZRA-QMMMGPOBSA-N 239.706 1.673 0 40 BDAB in-vitro CN[C@H]1CCCC[C@@H]1N(C)C1CCN(C)CC1 43815240 SQXROZHTTFVFOL-KBPBESRZSA-N 239.407 1.543 0 40 BDAB in-vitro NS(=O)(=O)c1ccc(NCC2CC2)cc1 35348744 VDFBKIUBSVKHME-UHFFFAOYSA-N 226.301 1.156 0 40 BDAB N=C(NCc1ccccc1)NCc1ccccn1 57752369 JKFQNRYMZOVPTE-UHFFFAOYSA-N 240.310 1.896 0 40 BDAB CC[C@H](C)NC(=O)CCc1cccnc1 58162883 FEDGXBODNNIACE-JTQLQIEISA-N 206.289 1.929 0 40 BDAB COCCNC(=O)CCc1cccs1 36140424 XUELVVHANQEJIU-UHFFFAOYSA-N 213.302 1.443 0 40 BDAB CCCNC(=O)CN(C)C(=O)c1ccoc1C 47837172 LOEQJLPQMAQOBI-UHFFFAOYSA-N 238.287 1.186 0 40 BDAB COc1cccc2c1CC[C@H](C(=O)O)C2 39274930 WYCIVOOAIQZDGE-VIFPVBQESA-N 206.241 1.885 0 40 BDAB N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O 49647320 ONDREYOIMVPCBX-SECBINFHSA-N 244.216 1.769 0 40 BDAB in-vitro NC[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O 62706074 FOKBQTJMIAJJJU-LURJTMIESA-N 233.189 1.306 0 40 BDAB Cc1cc(N2CCNCC2)nc(C(C)C)n1 4219043 WDTSIWZARFGZIE-UHFFFAOYSA-N 220.320 1.318 0 40 BDAB in-vitro CNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1 5156810 QGOVHIARDBZUFU-UHFFFAOYSA-N 249.295 1.656 0 40 BDAB COc1ccc(NC(=O)CCn2cccn2)cn1 69628173 DURCPJFEXHROIN-UHFFFAOYSA-N 246.270 1.316 0 40 BDAB Cc1ccc2c(c1)c(=O)c1c3n2CNC[C@@H]3CC1 4358006 HAORFKQHRFVTTB-JTQLQIEISA-N 240.306 1.900 0 40 BDAB COc1ccccc1[C@@H](CN)N1CCOCC1 19201083 LLHJMZDWRQDJAN-GFCCVEGCSA-N 236.315 1.027 0 40 BDAB CCN(CC(=O)OCCOC(C)C)C1CC1 96013408 SYALWYBAOAHLRI-UHFFFAOYSA-N 229.320 1.439 0 40 BDAB Cc1cc(C)cc(Nc2ccc3nnnn3n2)c1 9469740 CEYCZSNJHPTYLV-UHFFFAOYSA-N 240.270 1.880 0 40 BDAB O=C(O)c1cc(-c2ccccc2)n2ncnc2n1 20530340 AOTYAMXHXXAFMR-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB CC[C@@H](C)CS(=O)(=O)NCC[C@H](O)CC 84721761 YDZHBVHWQCMNQF-NXEZZACHSA-N 237.365 1.113 0 40 BDAB Cn1nccc1/C=C1\C(=O)Nc2ccccc21 98054549 ZHNIOXNBBPHUFC-FLIBITNWSA-N 225.251 1.913 0 40 BDAB C[C@H](Oc1c(F)c(F)cc(F)c1F)C(N)=O 9949403 NKWBYHZAAWGQAD-VKHMYHEASA-N 237.152 1.496 0 40 BDAB NC[C@@H](CO)Cc1ccc(Br)cc1 26476831 FOIRXKAFHQNPSS-VIFPVBQESA-N 244.132 1.559 0 40 BDAB CCOC(=O)CCc1ccccc1C=O 39189562 JURVVSZGQBYHPR-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB CCOC(=O)[C@@H]1C[C@H](O)c2ccccc2O1 503851017 CIPIWXNIUAXRBO-ONGXEEELSA-N 222.240 1.434 0 40 BDAB in-vitro O[C@@H](Cn1ccnc1)c1ccc(F)cc1 32905028 NRDFBOYEUSTTCC-NSHDSACASA-N 206.220 1.756 0 40 BDAB NC[C@H](O)c1c[nH]c2cc(Cl)ccc12 70453451 NMAZUWJVNUEDAP-JTQLQIEISA-N 210.664 1.813 0 40 BDAB Cc1cc(N)ncc1[C@@H]1CCCN1C=O 72218487 QCXBTQGAHHGUEI-JTQLQIEISA-N 205.261 1.266 0 40 BDAB CCCCNC(=O)[C@@H](C)Sc1cnccn1 74790159 ZEVQIBGSVGGKEN-SECBINFHSA-N 239.344 1.874 0 40 BDAB Cc1nc(Nc2ncccn2)cc(C2CNC2)n1 72357435 PBISCOUILJSOMD-UHFFFAOYSA-N 242.286 1.005 0 40 BDAB C[C@@](O)(CNC(=O)c1ccsc1)C1CC1 62021565 LDHMAPIMOZVLIJ-LLVKDONJSA-N 225.313 1.639 0 40 BDAB O=C(O)c1cccc(O)c1Br 82369423 GBPZLKQDSNPABG-UHFFFAOYSA-N 217.018 1.853 0 40 BDAB C/C=C/C1=NN[C@@H]2CC(C)(C)CC(=O)[C@H]12 228934868 NJTSKLYRRVLZHT-ANNNZRCOSA-N 206.289 1.896 0 40 BDAB C[C@@H]1[C@@H](C(=O)O)CC(=O)N1Cc1ccccc1 81926017 ZIVQKPVGSLVHBO-KOLCDFICSA-N 233.267 1.508 0 40 BDAB O=C([C@H]1COc2ccccc2O1)N1CC=CCC1 238876457 ODZAHGDPKCGVBO-CYBMUJFWSA-N 245.278 1.615 0 40 BDAB C[C@H](CCCO)N[C@H]1CCN(C2CCCC2)C1 195553547 WGXKPNQSLKGFQW-OLZOCXBDSA-N 240.391 1.754 0 40 BDAB Brc1ccc([C@@H]2CCNC2)nc1 83323822 OYPHFHWCDFUATD-SSDOTTSWSA-N 227.105 1.921 0 40 BDAB Nc1ncc(CNCCc2ccccc2)cn1 45944715 WZMOZXZRIFLDTB-UHFFFAOYSA-N 228.299 1.391 0 40 BDAB COCCn1c(C)cc(C(=O)OC)c1C 223697743 ITMLDEWUFOINAX-UHFFFAOYSA-N 211.261 1.538 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1cccc(F)c1 84324153 ZOCDLVOHOQTAHI-GXSJLCMTSA-N 210.204 1.613 0 40 BDAB CCc1ccc(N2C(=O)[C@@H](N)[C@H]2C)cc1 225775986 PNWPOVHLVNJJCM-KCJUWKMLSA-N 204.273 1.311 0 40 BDAB O=C([C@@H]1CCCS1)N(C1CC1)C1COC1 334532237 NTTILTDTCMLWSY-JTQLQIEISA-N 227.329 1.272 0 40 BDAB CCOC(=O)C(C)(C)C1=CSC2=NCCN12 225565980 PSGQFKVVUMKTMM-UHFFFAOYSA-N 240.328 1.836 0 40 BDAB CCOC(=O)C[C@H](N)Cc1ccccc1O 199566801 KSFGTHNYJKUWHF-SNVBAGLBSA-N 223.272 1.215 0 40 BDAB CC1(C)COCCN1C(=O)C1=CCCC1 95414677 BOKDVBUPDHHVKX-UHFFFAOYSA-N 209.289 1.734 0 40 BDAB CC(C)(C)OC(=O)Nc1nc(C=O)co1 95761436 DTBAXVGCDQDCFQ-UHFFFAOYSA-N 212.205 1.834 0 40 BDAB CC1CCC(O)(CN2CCC(CN)CC2)CC1 96511433 KNADCXCUSICTIY-UHFFFAOYSA-N 240.391 1.598 0 40 BDAB CCCNCc1cnn(CC(F)F)c1C 256050365 DTIBRVPWTPKTDV-UHFFFAOYSA-N 217.263 1.956 0 40 BDAB CNc1nn(-c2ccccc2OC)nc1C(=O)O 256047093 KHEYFUKSLMHILC-UHFFFAOYSA-N 248.242 1.016 0 40 BDAB COCCNCc1ccnn1C(F)F 256051448 JFMVXVFOWIWNCN-UHFFFAOYSA-N 205.208 1.014 0 40 BDAB Cc1nnnn1CCSC(C)(C)C 253393444 KWFXSTZMDPMPCN-UHFFFAOYSA-N 200.311 1.513 0 40 BDAB COC(=O)[C@]1(C)CCC2(C1)OCCO2 953033661 ZGJUPKFKHNXDMF-SECBINFHSA-N 200.234 1.093 0 40 BDAB CO[C@@]1(COc2ccccc2)CNCCOC1 585269095 JXWJUZAMWKDPRI-ZDUSSCGKSA-N 237.299 1.070 0 40 BDAB COCCN(Cc1cccs1)C(C)=O 52843238 QXEBODYURQFOOU-UHFFFAOYSA-N 213.302 1.743 0 40 BDAB CNC[C@H]1CCN(C(=O)Cc2ccccc2C)C1 71143579 GVOMCYDNEWWLET-CYBMUJFWSA-N 246.354 1.605 0 40 BDAB CC(C)[C@@H](C)N(C(=O)CCNC(N)=O)C1CC1 95985724 MOESOXBJWZPBGA-SECBINFHSA-N 241.335 1.080 0 40 BDAB CN1CCC(CCNC(=O)c2ccco2)CC1 78578764 AUCMAVBXMAOULU-UHFFFAOYSA-N 236.315 1.741 0 40 BDAB O=C(O)[C@]12CCC[C@H]1N(CC1CC1)CC2 711663159 KKCYPWIRNIDWQE-PWSUYJOCSA-N 209.289 1.726 0 40 BDAB Cc1c[nH]nc1NC(=O)c1cccn1C 96407443 OQQGXWWJTURHMB-UHFFFAOYSA-N 204.233 1.309 0 40 BDAB Cc1cnc([C@@H]2CN(CC(C)C)CCO2)[nH]1 205688474 BEULDXHEOFAWDO-NSHDSACASA-N 223.320 1.747 0 40 BDAB CN(C)CCCN1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1 104373899 ILVRZDGATWCZSB-XUXIUFHCSA-N 220.360 1.692 0 40 BDAB O=C(O)Cc1cnc(Br)c(F)c1 238603848 MQTBJLXBSNOLAV-UHFFFAOYSA-N 234.024 1.610 0 40 BDAB Cc1cccnc1OC[C@H]1CN(C)CCO1 1889057283 JJJRKUJRBMXULK-LLVKDONJSA-N 222.288 1.099 0 40 BDAB C[C@@H](CCc1ccccc1)NC1=NCCO1 5022132 LMZBCBIEZJGBHU-NSHDSACASA-N 218.300 1.984 0 40 BDAB CCSc1nnc(SCC(=O)NC)s1 5450360 YNWQJRULHZWOLH-UHFFFAOYSA-N 249.386 1.488 0 40 BDAB CCOC(=O)[C@H](CCc1ccccn1)C(C)=O 13214956 HXTPGVVMOXURSQ-GFCCVEGCSA-N 235.283 1.783 0 40 BDAB O=C(O)/C=C/c1ccccc1S(=O)(=O)O 2504971 ZZXRHPLKMQETMW-AATRIKPKSA-N 228.225 1.031 0 40 BDAB O=C(O)c1ccc(OCC(=O)C2CC2)cc1 38478297 XIWULNQPHBRBCJ-UHFFFAOYSA-N 220.224 1.743 0 40 BDAB in-vitro CC(C)CN1CCC[C@H](c2nncn2C)C1 72361116 WPKDTKSVSFQMCW-NSHDSACASA-N 222.336 1.651 0 40 BDAB O=C1CC[C@@H](COc2ncc(Cl)cc2F)N1 585652306 XAFSIHAJLNIBSM-ZETCQYMHSA-N 244.653 1.532 0 40 BDAB Cc1cc(O)n(-c2ccc(C(=O)O)cc2)n1 100487918 WVUSFTYCRLXIOI-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB O=C(N[C@]12CNC[C@@H]1C2)OCc1ccccc1 100132777 FFNNFPWKLKSVTG-WCQYABFASA-N 232.283 1.275 0 40 BDAB NCCNC(=O)c1ccc(Cl)c(Cl)c1 20224002 BVSYYNFOBNEAHX-UHFFFAOYSA-N 233.098 1.682 0 40 BDAB CCOC(=O)c1cc(C(=O)OCC)c(N)s1 195156 VGQOBGLWXDHIAG-UHFFFAOYSA-N 243.284 1.684 0 40 BDAB Cc1nn(C)c(C)c1CCC(=O)NCC1CCC1 31439216 VPYRUBQGEMNPER-UHFFFAOYSA-N 249.358 1.886 0 40 BDAB COC(=O)[C@@H](C)OC(=O)OCC(C)C 1599037 MWMJDIFBQHWFPF-SSDOTTSWSA-N 204.222 1.357 0 40 BDAB O=P(O)(O)c1cccc(Br)c1 1693870 FVXYXYBKMLOQGI-UHFFFAOYSA-N 236.989 1.252 0 40 BDAB N=C(NNc1ccc(Cl)cc1)C(N)=S 1758024 RQRUBLCWBYABQY-UHFFFAOYSA-N 228.708 1.520 0 40 BDAB O=C(/C=C/c1ccccc1)Nn1cnnc1 325174 KJPZWSXGRTVJKL-VOTSOKGWSA-N 214.228 1.062 0 40 BDAB O=C(O)CN1C(=O)OC[C@H]1c1ccccc1 395521 PUKMRNJLFMISMT-VIFPVBQESA-N 221.212 1.265 0 40 BDAB O=C(Nc1noc2ncccc12)C1CC1 11694949 YFHMNHHHNGBAJP-UHFFFAOYSA-N 203.201 1.571 0 40 BDAB COC(=O)c1ccc(=O)n(Cc2cccnc2)c1 486122 CSYPQNWUTZDMEZ-UHFFFAOYSA-N 244.250 1.078 0 40 BDAB biogenic O[C@H](Cc1ccc(F)cc1)[C@H]1CCCNC1 41242410 QEMFQKAVIRRLIK-WCQYABFASA-N 223.291 1.729 0 40 BDAB O=C1CCN(C(=S)NCc2ccccc2)CC1 2646945 VBDZOXBMLPPPGR-UHFFFAOYSA-N 248.351 1.726 0 40 BDAB Cc1nn(-c2ccc(F)cc2)c2[nH]nc(N)c12 21950293 PLRTTWDTZJYJGV-UHFFFAOYSA-N 231.234 1.778 0 40 BDAB N#CNc1nnc(-c2ccc(F)cc2)o1 9698250 BDEIQJAEGXDFFX-UHFFFAOYSA-N 204.164 1.769 0 40 BDAB C[C@@H](NCCS(=O)(=O)C(C)(C)C)C1CCC1 89629486 VETUZZDBEOUKGH-SNVBAGLBSA-N 247.404 1.978 0 40 BDAB CC[C@H]1CN(Cc2noc(C(C)C)n2)CCO1 53607354 ZBVLZDHMXKOVGU-JTQLQIEISA-N 239.319 1.804 0 40 BDAB Cc1ccccc1-c1nc2c(=O)[nH]cnc2o1 12396858 AXXKRLNLYLJZMB-UHFFFAOYSA-N 227.223 1.887 0 40 BDAB CCc1nnc(NC(=O)C(F)(F)F)s1 997523 SSKDCDFUABQWLH-UHFFFAOYSA-N 225.195 1.601 0 40 BDAB CC[C@@H](C)NC(=O)/C=C/c1c(C)nn(C)c1C 23975732 ZNTWLEBDJXNCQB-FCZSHJHJSA-N 235.331 1.965 0 40 BDAB CC(C)(C)[C@H](NC(=O)[C@@H]1CCCOC1)C(=O)O 54768467 ZMTNWZQZZVDAKP-RKDXNWHRSA-N 243.303 1.029 0 40 BDAB O=C1OC[C@H]2[C@@H]1[C@H]1CC[C@H]2C1(Cl)Cl 104116947 HIFHPFQBWRPZAE-DBRKOABJSA-N 221.083 1.989 0 40 BDAB Cc1nnnn1/C(=C\c1ccc(F)cc1)C(=O)O 12505394 PNZJOOFYNBPDNM-POHAHGRESA-N 248.217 1.203 0 40 BDAB CCCn1ccc(CNCc2cnn(C)c2C)n1 20349868 ROUYOXQWIIIKGO-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CC(C)c1ccc(CC(CO)CO)cc1 57495446 GFEHOGZCRNTQIH-UHFFFAOYSA-N 208.301 1.953 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)no1 100720765 VAACXACXOCSPPL-OYBPUVFXSA-N 244.250 1.295 0 40 BDAB COc1ccc(C(=O)Nc2cn[nH]c2)cc1 35237521 IMCQYFNTJNXCGV-UHFFFAOYSA-N 217.228 1.671 0 40 BDAB COc1c(C)c2c(c(OC)c1OC)COC2=O 35324713 WYUXCFIIQXQQBX-UHFFFAOYSA-N 238.239 1.691 0 40 BDAB biogenic,in-vitro COc1ccccc1CNc1nc(C)n[nH]1 35684100 HALAWOCGDSNRPT-UHFFFAOYSA-N 218.260 1.734 0 40 BDAB COc1ccccc1CNC[C@@H](O)C(F)(F)F 36383216 PMOYUUSJCIXDLX-SNVBAGLBSA-N 249.232 1.708 0 40 BDAB CC(C)(C)CNC(=O)C(=O)NCc1ccco1 408732759 YKAOVEPWWZWTEH-UHFFFAOYSA-N 238.287 1.058 0 40 BDAB O=C(N[C@H]1CCN(c2ccccn2)C1)C1CCC1 171677610 PTMNDADUDSZZLQ-LBPRGKRZSA-N 245.326 1.577 0 40 BDAB CC1CCC(NC(=O)Cn2ccccc2=O)CC1 12952224 YGSHWANEAADXQT-UHFFFAOYSA-N 248.326 1.543 0 40 BDAB CC(=O)N/C(=C/c1ccc(C)cc1)C(=O)O 13128657 XLKTTWGSTMQVIL-YRNVUSSQSA-N 219.240 1.557 0 40 BDAB CONC(=O)c1cnn(C)c1-n1c(C)ccc1C 63727116 OSAZHDNMZUWZCX-UHFFFAOYSA-N 248.286 1.119 0 40 BDAB Nc1cnn(-c2ccc(Br)cc2)n1 82328892 YZKXJUFBXNTQDJ-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB Cc1cnc(N2CCC[C@H](C)[C@@H]2CN)nc1 69727405 OHUUCJYIYOKRSW-QWRGUYRKSA-N 220.320 1.349 0 40 BDAB CN1C[C@H](NC2Cc3ccccc3C2)CCC1=O 84059455 LHGRWIGZJQKIJA-CYBMUJFWSA-N 244.338 1.364 0 40 BDAB COC[C@H](C)NCc1ccc(C(=O)OC)cc1 19904766 YEJQTWHNKLYFDQ-JTQLQIEISA-N 237.299 1.598 0 40 BDAB Cc1cccc2c1C(=O)N[C@H](c1ncc[nH]1)N2 72302518 DIYOKDRRJNEJDU-LLVKDONJSA-N 228.255 1.572 0 40 BDAB COc1ncc(-c2ccc(N)cc2)cn1 75877838 MPAMIJSIOJSUNV-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB COC(=O)NCCC(=O)O[C@@H](C)CC(C)C 84456982 GLFKVAWKDMIHBK-VIFPVBQESA-N 231.292 1.710 0 40 BDAB COC(=O)Nc1cc(NCCCO)ccc1F 95411983 CZLZJBMFTHOMLT-UHFFFAOYSA-N 242.250 1.798 0 40 BDAB NC1(C(F)(F)F)CCC(C(=O)O)CC1 68576283 PYOCUKAOJZKURC-UHFFFAOYSA-N 211.183 1.521 0 40 BDAB CC(C)[C@](C)(O)CNC(=O)Nc1ccccn1 75137509 RGUHAIWDKXVWBX-GFCCVEGCSA-N 237.303 1.610 0 40 BDAB OCC[C@@H]1CN(Cc2ccccc2)CCO1 26898125 YVENDIOSKPJMLX-CYBMUJFWSA-N 221.300 1.270 0 40 BDAB CCC[n+]1c(N)sc2cc3c(cc21)OCO3 61968239 JYDALVAXKGHTRT-UHFFFAOYSA-O 237.304 1.910 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)c2cc(F)c(F)cc21 62712413 NFHFZOVRTMOCPQ-ZCFIWIBFSA-N 241.193 1.500 0 40 BDAB CC(C)(C)C(=O)CSc1nsc(N)n1 35314693 JZMDZHGVJQYVAT-UHFFFAOYSA-N 231.346 1.828 0 40 BDAB COC(=O)c1ccc2cnccc2c1N 37475374 LXCHVVOCFVGLAY-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB Cc1cc([C@H](O)c2ccccc2)c[nH]c1=O 72222717 ZDSGKALGCVWGAK-GFCCVEGCSA-N 215.252 1.765 0 40 BDAB CN(C)[C@@H](CN)c1cc(F)ccc1F 37233531 ORBWMQQOWMHLDT-JTQLQIEISA-N 200.232 1.526 0 40 BDAB Nc1ccc(C(F)(F)F)nc1OC1COC1 217534664 UPNUPRSLQOADGZ-UHFFFAOYSA-N 234.177 1.460 0 40 BDAB Cc1ccccc1-c1n[nH]nc1C(=O)O 75395303 RRYVGFUGQBVHGA-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB N[C@H]1CCN(CC2(c3ccccc3)CC2)C1 33426908 XUFNKVWMPLHBHB-ZDUSSCGKSA-N 216.328 1.751 0 40 BDAB CCOC(=O)c1nc(Cc2ccccc2)no1 70463060 CZLPZXWGCUQRPN-UHFFFAOYSA-N 232.239 1.837 0 40 BDAB N[C@H]1c2cc(Br)ccc2C[C@H]1O 39941414 BCTITPKCHCGPPC-BDAKNGLRSA-N 228.089 1.366 0 40 BDAB CCC(=O)[C@@H]1CCCCN1C(=O)c1cc[nH]c1 185812971 NAQINPUULASAIB-NSHDSACASA-N 234.299 1.989 0 40 BDAB COC(=O)c1cc(N)ccc1NC1CC1 39086913 AWRXQQVBXKYZQG-UHFFFAOYSA-N 206.245 1.630 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)CN1CCCC1=O 32727159 SKPSYCXTKZKUGY-GHMZBOCLSA-N 238.331 1.304 0 40 BDAB Cc1cc(=O)c(C(=O)O)cn1CC(F)F 217605797 XJMVFPUZJNVSLN-UHFFFAOYSA-N 217.171 1.120 0 40 BDAB CCCOCc1ccc(N)cc1C(=O)O 72209175 GBMRHNKQEORWNQ-UHFFFAOYSA-N 209.245 1.894 0 40 BDAB COc1ccc([C@H]2CCCN2C=O)cc1 72221501 GXZMGCIOWFTSSC-GFCCVEGCSA-N 205.257 1.989 0 40 BDAB CN1CC(=O)Nc2cc(Br)cnc21 71485409 QAMUOBSXKFQRQC-UHFFFAOYSA-N 242.076 1.232 0 40 BDAB CC(C)(C)C(=O)NC[C@H](O)c1cccs1 49820891 XIKPUTLAYYMDTJ-QMMMGPOBSA-N 227.329 1.944 0 40 BDAB CONC(=O)C(=O)Nc1cc(F)ccc1Cl 134758738 VBAOBCXHSJFFON-UHFFFAOYSA-N 246.625 1.095 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)C1(C)C 82370863 QLAWEXSQVWRIQD-QMMMGPOBSA-N 214.309 1.733 0 40 BDAB Cc1cc(N)nc(SCC(F)F)n1 89600624 UCHXJTZQTFNMQA-UHFFFAOYSA-N 205.233 1.724 0 40 BDAB Cc1cc(C)n([C@H](C)CNCC(F)F)n1 47474236 AKTQCEGEJDCSGM-SECBINFHSA-N 217.263 1.916 0 40 BDAB CC(C)=CC(=O)NC[C@@](C)(O)c1ccc(C)o1 80901945 TWLWVKOPPZPGBP-CYBMUJFWSA-N 237.299 1.878 0 40 BDAB COc1ccc(-n2cnc(CN)c2)c(OC)c1 82546939 VPGDAJRKYFQZOF-UHFFFAOYSA-N 233.271 1.348 0 40 BDAB COC(=O)Cc1noc2ccc(C)cc12 41195331 MYGOVJGVMJXIHV-UHFFFAOYSA-N 205.213 1.852 0 40 BDAB Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)c(O)c1 45953741 MPEGXTFPEAEOJC-QMMMGPOBSA-N 235.239 1.138 0 40 BDAB Cc1nc(N2CCC[C@@H]2CO)sc1C 83533185 XTICELAPRGOYRN-SECBINFHSA-N 212.318 1.721 0 40 BDAB Cc1cccc(OCCNS(C)(=O)=O)c1C 223922821 ZXRCOQQIFIUIJE-UHFFFAOYSA-N 243.328 1.231 0 40 BDAB CCCNC(=O)c1csc(NC(C)=O)n1 8874598 SZFLJSLWEANCPT-UHFFFAOYSA-N 227.289 1.241 0 40 BDAB CCN(CCCCCN)Cc1cnn(CC)c1 96523838 OHZLFPSFWAEHGI-UHFFFAOYSA-N 238.379 1.854 0 40 BDAB CCn1nccc1CN[C@@H](C(C)C)C(C)(C)O 331085184 CJXAURSVLUGYDB-LBPRGKRZSA-N 239.363 1.788 0 40 BDAB COC(=O)c1cncc(Br)c1N 95929787 LHVHJUAWHDSHMI-UHFFFAOYSA-N 231.049 1.213 0 40 BDAB Cc1ccccc1C(=O)[C@@H](C)S(C)(=O)=O 96517995 UTEBJHJIQKPQAS-SECBINFHSA-N 226.297 1.611 0 40 BDAB CCOC(=O)c1csc2nc(=O)sc-2c1 96318946 XTJONSICIGNVEP-UHFFFAOYSA-N 241.293 1.846 0 40 BDAB CCO[C@@H]1C[C@@H](NC(=O)[C@H]2CCCO2)C1(C)C 252477396 NASQWOMWWDXZKG-GMTAPVOTSA-N 241.331 1.485 0 40 BDAB OCCn1ccc(NCc2ccc(F)s2)n1 256050334 DQOITXGYAXSKDP-UHFFFAOYSA-N 241.291 1.688 0 40 BDAB Cc1c(NCc2cnn(C)c2)cnn1CCF 256052497 NNSVUNPNCMBAFA-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)O 299803629 IWWHBRNXYFGUTQ-YUMQZZPRSA-N 247.291 1.125 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)C1(C(=O)O)CCCC1 95944449 PPXSQFOCYWBRDP-QMMMGPOBSA-N 243.303 1.300 0 40 BDAB Cc1cnccc1CCN[C@@H](C)Cn1cncn1 585141990 KRTOMNOCZGMCBB-LBPRGKRZSA-N 245.330 1.202 0 40 BDAB CN1C[C@@H]2[C@H](CCN2C(=O)c2ccsc2)C1 585107625 ALQLHJFBHMVPPA-MWLCHTKSSA-N 236.340 1.524 0 40 BDAB C[C@H](Oc1cccc2nc[nH]c12)C(=O)O 585662194 LVUWCJICROICRA-LURJTMIESA-N 206.201 1.415 0 40 BDAB COCC(=O)NCc1cccc(C(F)(F)F)c1 42523491 ZJRHDLZYJQWPMB-UHFFFAOYSA-N 247.216 1.968 0 40 BDAB CC(=O)c1ccc(S(=O)(=O)CC(F)F)cc1 71372654 SUHSCSXTBSWBOG-UHFFFAOYSA-N 248.250 1.928 0 40 BDAB in-vitro O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccoc1 85006449 RDNOFEVSTQSCBG-APPZFPTMSA-N 223.228 1.263 0 40 BDAB CC(C)C[C@H](C)NCc1ccc(C(N)=O)o1 90179873 UQMWNJOTQGZTBE-VIFPVBQESA-N 224.304 1.903 0 40 BDAB COC(=O)C1(NC(=O)Nc2ccc(C)cc2)CC1 95455361 LTFRCVZIBJVQSJ-UHFFFAOYSA-N 248.282 1.822 0 40 BDAB Cc1nn(C)c(C)c1OC[C@H](O)COC(C)C 95982539 UKLBXEQPKSBUDS-LLVKDONJSA-N 242.319 1.202 0 40 BDAB CCCS(=O)(=O)CCN1C[C@H](C)CC1(C)C 96447075 PPHZRTGOWGTJHI-LLVKDONJSA-N 247.404 1.932 0 40 BDAB C#CCn1nc(C)n2c(cc3sccc32)c1=O 105960437 ZRISESVNHMMSJR-UHFFFAOYSA-N 243.291 1.652 0 40 BDAB O=C(c1cccs1)N1CCCC[C@H]1CO 3100513 BBERDESYMMHDOJ-VIFPVBQESA-N 225.313 1.735 0 40 BDAB CC(C)(C)OC(=O)N1CC2CC1(CN)C2 66351344 PORGHNCLXWCXOD-UHFFFAOYSA-N 212.293 1.345 0 40 BDAB COc1ccc([C@](C)(N)C(=O)O)cc1F 19503533 NTTPWDFFRCRIRM-JTQLQIEISA-N 213.208 1.093 0 40 BDAB CC(C)Nc1ncccc1S(C)(=O)=O 166926601 MCCMLOHBTWOLNK-UHFFFAOYSA-N 214.290 1.305 0 40 BDAB O=C(CO[N+](=O)[O-])OC/C=C/c1ccccc1 1617963 BFYGFTNWJPWZAV-QPJJXVBHSA-N 237.211 1.451 0 40 BDAB CC(C)N1CC[C@H](c2ccnc3nccn23)C1 205697217 MZFAZCPNRNEPSO-NSHDSACASA-N 230.315 1.927 0 40 BDAB NC1(c2ccc(F)cc2F)CCOCC1 63077088 ZPXBPIHUFAUKEM-UHFFFAOYSA-N 213.227 1.929 0 40 BDAB in-vitro CC(=O)c1c(O)cc2c(c1C)C(=O)C[C@H](O)C2 13305564 ODXUROYZJHIZHE-SECBINFHSA-N 234.251 1.393 0 40 BDAB biogenic,in-vitro Cc1occc1C(=O)NC1(C(=O)O)CCCC1 36924496 ASZUZBCUWWZMGX-UHFFFAOYSA-N 237.255 1.715 0 40 BDAB Nc1ccc(C(=O)N[C@@H]2CN3CCC2CC3)cc1 22176888 IGIGYPNZDJXGOS-CYBMUJFWSA-N 245.326 1.093 0 40 BDAB O=C(N[C@@H]1CCC1=O)OCc1ccccc1 38252304 JQPGQKRCEQTGHP-SNVBAGLBSA-N 219.240 1.644 0 40 BDAB in-vitro O=C(NCC1CCCC1)c1ccc(=O)[nH]c1 37116358 PVIUNXJXBYZYBW-UHFFFAOYSA-N 220.272 1.295 0 40 BDAB CCOC(=O)N[C@H](C(=O)N1CCCC1)C(C)C 40088751 OKBRSJCERJZKLF-JTQLQIEISA-N 242.319 1.380 0 40 BDAB CC(=O)N(C)c1ccc(CC(=O)O)cc1 20227104 LRULHWAZAYOPOB-UHFFFAOYSA-N 207.229 1.296 0 40 BDAB Nc1cccc(N2CCN(CC3CC3)CC2)c1 20265255 YKKXALRLOPTYEL-UHFFFAOYSA-N 231.343 1.801 0 40 BDAB in-vitro C=CC(=O)N1CCCC[C@@H]1CCC(=O)O 50922119 HUGPJWITGDQGDH-SECBINFHSA-N 211.261 1.418 0 40 BDAB N[C@@H](c1ccc(Cl)cc1)c1ncon1 36761948 ZJIAPWPWMLTBJI-QMMMGPOBSA-N 209.636 1.771 0 40 BDAB C[C@H](CNC(=O)C[C@@H]1C=CCC1)N1CCCC1 40522494 UCXVEDAACSCKLL-CHWSQXEVSA-N 236.359 1.943 0 40 BDAB Cc1cc(=O)cc(C)n1-c1cccnc1 1463386 HXAMPBKPWUISPW-UHFFFAOYSA-N 200.241 1.849 0 40 BDAB C[C@H]1CC(CC(=O)O)(C(=O)O)C[C@H](C)O1 1669304 NRMOEYZJVUBLMB-BQBZGAKWSA-N 216.233 1.120 0 40 BDAB CC(=O)C[C@H]1CC2(CCC1=O)OCCO2 1762001 NIQZTFPGMOJEJW-VIFPVBQESA-N 212.245 1.078 0 40 BDAB CC(C)(O)[C@@H](NC(N)=O)c1ccccc1 2030494 YYERWVNYRYAULN-VIFPVBQESA-N 208.261 1.167 0 40 BDAB CN1CCC(N(C)CCCCCCN)CC1 4226804 FLCUILAEPTZUKY-UHFFFAOYSA-N 227.396 1.532 0 40 BDAB CCCCCNC(=O)C(=O)N[C@@H](C)CC 6756453 HHNYKYNKVFOHPG-VIFPVBQESA-N 214.309 1.208 0 40 BDAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1 11754519 ZMISFMUNLMWIGO-JTQLQIEISA-N 248.282 1.148 0 40 BDAB O=C(NCc1ccccc1)c1ccc[nH]c1=O 8704955 UATLXZQLJGDNMN-UHFFFAOYSA-N 228.251 1.305 0 40 BDAB CCOC[C@H](O)CN(C)C(C1CC1)C1CC1 71904872 FTWOSKPPYSBXQF-GFCCVEGCSA-N 227.348 1.504 0 40 BDAB COC(=O)CCN1C[C@H]2CCC[C@@H](C2)C1 103583486 UHBCTVLVGNABLA-QWRGUYRKSA-N 211.305 1.672 0 40 BDAB Cc1cccc(C(=O)NCCn2ccnc2)c1C 41904455 PDLYARGDQDKDTD-UHFFFAOYSA-N 243.310 1.930 0 40 BDAB CCOC(=O)NCC(=O)NCc1ccccc1 42079857 KYRUKXRXSBMQOZ-UHFFFAOYSA-N 236.271 1.049 0 40 BDAB CCCNC(=O)c1cn2ccc(C)cc2n1 23171077 HXNGSAGNYHPWTK-UHFFFAOYSA-N 217.272 1.783 0 40 BDAB c1cc2nnnn2nc1NCC1CCCC1 25504378 WRRILJCKXMDXSB-UHFFFAOYSA-N 218.264 1.121 0 40 BDAB CCCCOC(=O)c1ccc2c(c1)NC(=O)CO2 43866731 UKXNOXFSIUKURQ-UHFFFAOYSA-N 249.266 1.974 0 40 BDAB C/C(=C/c1ccccc1)C(=O)N1CCN(C)CC1 57211839 CYYFSPVUSUGJGX-SEYXRHQNSA-N 244.338 1.864 0 40 BDAB Cc1nc2scc(-c3ccco3)c2c(=O)n1N 1916796 SUHVYKWQQDDZRK-UHFFFAOYSA-N 247.279 1.740 0 40 BDAB COCCN(Cc1ccc(C)o1)C[C@H](C)O 35717707 BRKNLAUKOYPSFT-JTQLQIEISA-N 227.304 1.417 0 40 BDAB COc1ccccc1CNC(=O)C1CCNCC1 21951685 WCKJFDAIYVYUPO-UHFFFAOYSA-N 248.326 1.311 0 40 BDAB C[C@@H](N)[C@H]1CCCCN1C(=O)c1ccccn1 63193427 RRRIJBSZRZINDK-ZYHUDNBSSA-N 233.315 1.424 0 40 BDAB Cc1cnn(C2CN(Cc3ccccn3)C2)c1 70040936 ALAJLKPUKWKIHS-UHFFFAOYSA-N 228.299 1.643 0 40 BDAB Cn1cc(C(=O)N2CCOCC2)c2ccccc21 4054163 ZYHBSTBOJKSXNQ-UHFFFAOYSA-N 244.294 1.651 0 40 BDAB O=C(Nc1c[nH]ccc1=O)c1cc(C2CC2)on1 63745438 GRVTVHIWQNTUHH-UHFFFAOYSA-N 245.238 1.493 0 40 BDAB COC(=O)c1nn(-c2ccccc2)cc1O 8378137 WTCMVJNUGSOACI-UHFFFAOYSA-N 218.212 1.365 0 40 BDAB CC(C)Nc1nnc(SCCO)s1 14076854 YGLVIYKFFXPRBU-UHFFFAOYSA-N 219.335 1.443 0 40 BDAB CC(=O)N1CC2(OCCO2)c2ccccc21 5478349 KVNJQRVRNRQQIP-UHFFFAOYSA-N 219.240 1.253 0 40 BDAB CC12CN3CC(C)(CN(C1)C3c1ccco1)C2O 19320221 IPLSEYGEDNCVAB-UHFFFAOYSA-N 248.326 1.297 0 40 BDAB Cc1cc(C(=O)Nc2cccnc2)on1 4901662 FHZCSGVXKJUNRR-UHFFFAOYSA-N 203.201 1.630 0 40 BDAB Cc1onc(-c2cnn(C)c2)c1C(=O)O 69969332 OUKHEVGRJVBDPP-UHFFFAOYSA-N 207.189 1.082 0 40 BDAB O=C(Nc1nc2c(s1)CCC2)[C@H]1CCCO1 8737695 RXIISOFRLGYNMD-MRVPVSSYSA-N 238.312 1.749 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2cnc(C(=O)O)cn2)C1 71181881 FPFVWVGVNYCUMA-DTORHVGOSA-N 235.287 1.657 0 40 BDAB COc1ccc(CN[C@@H]2CN3CCC2CC3)cc1 19555882 UVRVRMDWJNKPEL-OAHLLOKOSA-N 246.354 1.879 0 40 BDAB Cc1ccc(O[C@H](C)CNS(C)(=O)=O)cc1 96428627 BXAAUQXOZZLLMX-SNVBAGLBSA-N 243.328 1.312 0 40 BDAB CS[C@@H](C)C(=O)N[C@H]1CCc2nccn2C1 97197946 JJISUMRDXMEKJW-IUCAKERBSA-N 239.344 1.066 0 40 BDAB C[C@@H]1C[C@H]2CCCC[C@@H]2N1CCS(C)(=O)=O 75838178 WLXQEAIAMZLKKI-UTUOFQBUSA-N 245.388 1.684 0 40 BDAB CCN(C[C@@H](C)C(=O)OC)c1nccc(C)n1 95971892 XKBVVSJMAPVMOQ-SECBINFHSA-N 237.303 1.420 0 40 BDAB COc1ccc([C@H]2C[C@@H]2C(=O)O)c(OC)c1 20392296 YVBOWLOUHUYQFS-ZJUUUORDSA-N 222.240 1.892 0 40 BDAB COCCCNC(=O)CCc1ccccc1F 62064965 UOFUQOYXTHNUNC-UHFFFAOYSA-N 239.290 1.911 0 40 BDAB Fc1c(Br)ccc2nn[nH]c12 306808297 OOHUJRDYBRKNTR-UHFFFAOYSA-N 216.013 1.860 0 40 BDAB CC/C=C(/C)C(=O)N1CCC[C@H]([C@@H](C)N)C1 69725082 HYDQSJYUQCVBSG-LIPIYFLUSA-N 224.348 1.929 0 40 BDAB N[C@H](CSCCOc1ccccc1)C(=O)O 35083215 YCWLQJNSGCTPSX-SNVBAGLBSA-N 241.312 1.211 0 40 BDAB CCCN(CCC)C[C@H](O)CNC1CC1 36950389 GTJCMTPGSORVRS-GFCCVEGCSA-N 214.353 1.221 0 40 BDAB CC1(C)CN(Cc2ccccc2)C[C@H]1N 38531489 CHADVKSJJSWYMX-GFCCVEGCSA-N 204.317 1.856 0 40 BDAB c1cncc(CN2CC[C@H](c3cc[nH]n3)C2)c1 72187654 KWZYSLMHJALBIR-LBPRGKRZSA-N 228.299 1.794 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@]12CCCNC2 76675057 ZTYHUAXVYVXWGS-BXKDBHETSA-N 226.320 1.653 0 40 BDAB Cc1cc(OC(C)C)ccc1S(N)(=O)=O 70042853 JGIGTQCKPSLULT-UHFFFAOYSA-N 229.301 1.430 0 40 BDAB CCOC(=O)C(F)(F)[S@@](=O)c1ccco1 217574247 GNKFOMBNWCDPIQ-HNNXBMFYSA-N 238.211 1.543 0 40 BDAB Cc1cc(N2CCC[C@@H]2c2cc[nH]n2)ncn1 72357276 CFODEXTUBJPMON-LLVKDONJSA-N 229.287 1.850 0 40 BDAB Cc1cc(C(=O)c2ccccc2)c[nH]c1=O 72222712 SZGWEQGHXLPGOY-UHFFFAOYSA-N 213.236 1.914 0 40 BDAB NCc1nc(-c2c(F)cccc2F)no1 73640831 AFWFKCLWZABZHQ-UHFFFAOYSA-N 211.171 1.474 0 40 BDAB CC(=O)OCC(=O)c1cc(F)ccc1F 61574940 JKQLRPYGYTXKQM-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB c1ncc(COC[C@@H]2CCCCN2)s1 72203781 INPCFUJUGCPAPP-VIFPVBQESA-N 212.318 1.802 0 40 BDAB C[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2 72228384 PMPCUBVADCUGAW-DFAYQTQMSA-N 247.250 1.100 0 40 BDAB CCCCn1cc(NC(=O)CCC(=O)O)cn1 72209869 JUZOYEGPZFSBSW-UHFFFAOYSA-N 239.275 1.487 0 40 BDAB COC(=O)CC(=O)CCn1ncc2ccccc21 48622900 UFYZPWVXVACJGX-UHFFFAOYSA-N 246.266 1.559 0 40 BDAB COCCNCc1cnn(C)c1C(F)(F)F 85654956 TXCIAPKOLYTVMI-UHFFFAOYSA-N 237.225 1.175 0 40 BDAB COCC(=O)NCCOc1cccc(C)c1C 223965850 ILJKMIMRUCUKMZ-UHFFFAOYSA-N 237.299 1.445 0 40 BDAB Cc1cc(C(F)(F)F)cc(OCC(=O)O)n1 96528051 ZCRQJLXZUXCMCL-UHFFFAOYSA-N 235.161 1.872 0 40 BDAB CC[C@H]([C@H](N)c1ccccc1C)S(C)(=O)=O 96524900 QZDWTXYMANREPD-VXGBXAGGSA-N 241.356 1.818 0 40 BDAB Cc1cc(N)nc(S[C@H]2C[C@@H](C)OC2=O)n1 48397734 POHCIFUZPHSGLG-RQJHMYQMSA-N 239.300 1.163 0 40 BDAB COC(=O)c1occc1CSc1cn[nH]n1 96466016 HIJOVWWTNKTOLL-UHFFFAOYSA-N 239.256 1.477 0 40 BDAB O=C(O)[C@@]1(F)CCN(Cc2ccccc2)C1 144561021 DJSWMWGHXAQKMV-GFCCVEGCSA-N 223.247 1.685 0 40 BDAB Cc1n[nH]c([C@@H](NC(=O)[C@@H]2C[C@@H]2C)C(C)C)n1 96418557 HJMPDYGCXCDDDV-SFGNSQDASA-N 236.319 1.582 0 40 BDAB Cc1cnn(C)c1NCc1cn(C)nc1C 256051565 JRAGPXDGUTYTIH-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB C[C@H](N)c1ccc(-c2ccncc2)nc1O 253536062 GBYDBOPSAXQUOD-QMMMGPOBSA-N 215.256 1.869 0 40 BDAB O=C(c1ccsc1)N1C[C@H]2C[C@H]1CO2 372346858 JFHQLCRJZNQCAD-DTWKUNHWSA-N 209.270 1.361 0 40 BDAB C[Si]1(C)CCC[C@@](N)(C(=O)O)CC1 584905826 HDCACKYJFJPSOL-VIFPVBQESA-N 201.342 1.661 0 40 BDAB Cc1cc(C(=O)NCC2(O)CCCC2)no1 42382633 VEKHQVFDBGMNOX-UHFFFAOYSA-N 224.260 1.018 0 40 BDAB COC(=O)C(=O)c1ccc(Cl)cc1F 167294013 PDVHSGOJIVEGGW-UHFFFAOYSA-N 216.595 1.835 0 40 BDAB COCC(=O)NCCCOC1CCCCC1 58004636 OHTKSLZRORQHIF-UHFFFAOYSA-N 229.320 1.488 0 40 BDAB CN(c1ncc(Cl)cn1)C1CCNCC1 95070642 LCSMMUUKXHFQQO-UHFFFAOYSA-N 226.711 1.318 0 40 BDAB NNc1cccnc1SC(F)(F)F 95918423 FZQDKHHGGSKCRO-UHFFFAOYSA-N 209.196 1.979 0 40 BDAB CSCCOC(=O)c1cn(C)nc1C 76091036 FQPPUKAKKRQZBC-UHFFFAOYSA-N 214.290 1.248 0 40 BDAB COCCN(C)[C@H](CCO)c1ccccc1 75897941 PAROBHQWJUAYKU-CYBMUJFWSA-N 223.316 1.688 0 40 BDAB CCNC(=O)N1CCN(C2CCCCC2)CC1 16681690 ZECHNUUXBGWDNU-UHFFFAOYSA-N 239.363 1.666 0 40 BDAB CC(C)(C)OC(=O)NC1[C@H]2CC(C(=O)O)C[C@H]12 606303218 OPLQHJAJJQKFSK-QXNPHUFVSA-N 241.287 1.620 0 40 BDAB O=C1CCc2cc(NC(=O)C3CC3)ccc2N1 8803941 DCNLRKHLYSCSTF-UHFFFAOYSA-N 230.267 1.920 0 40 BDAB CCCCNC(=O)c1cn(C(C)C)nc1N 1548919468 YTBRAQFHBQORHD-UHFFFAOYSA-N 224.308 1.576 0 40 BDAB COc1cccc(C=O)c1OCCN1CCCC1 11993368 VJCJAXDXVJCMCA-UHFFFAOYSA-N 249.310 1.982 0 40 BDAB C1CNC[C@@H](CCOC[C@H]2CCCO2)C1 14632357 KZTXXCCGELOEEL-VXGBXAGGSA-N 213.321 1.572 0 40 BDAB CCc1nc(-c2cncnc2[C@H]2CCNC2)no1 19695446 IBPMVOADBZCOPH-QMMMGPOBSA-N 245.286 1.166 0 40 BDAB COc1ccc(CN2C[C@H](CN)CC2=O)cc1 19669344 IORQWLIXOGTZBM-NSHDSACASA-N 234.299 1.002 0 40 BDAB CC(=O)OCc1cnc(Cl)nc1Cl 1857776020 KKVPUKPECNZGQI-UHFFFAOYSA-N 221.043 1.847 0 40 BDAB NC(=O)[C@H](NCC1CCCC1)c1ccccc1 27014423 CHKKXBGDVDCPOU-CYBMUJFWSA-N 232.327 1.993 0 40 BDAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@@H](O3)[C@@H]12 6646118 CZIBSUDQYDYHIT-ADADXYTCSA-N 244.246 1.056 0 40 BDAB C[C@H](O)CNCCc1ccc(Cl)cc1 21300326 URWKQIHYBHDHPD-VIFPVBQESA-N 213.708 1.853 0 40 BDAB in-vitro COc1ccc(-c2noc(CC(N)=S)n2)cc1 32951746 GHHQWGXLOWODTB-UHFFFAOYSA-N 249.295 1.574 0 40 BDAB C=CC(=O)NCc1cc(OC)ccc1OC 36334601 BLOBULKLRXTNAB-UHFFFAOYSA-N 221.256 1.506 0 40 BDAB Cc1cncc(O[C@@H]2CN3CCC2CC3)n1 585651063 JSHNYPZVWNXPSB-LLVKDONJSA-N 219.288 1.258 0 40 BDAB Fc1cnc(O[C@H]2CN3CCC2CC3)nc1 585651920 RIWRMSJHOAGMQK-JTQLQIEISA-N 223.251 1.089 0 40 BDAB O=C(CN1CCC[C@H]1CO)Nc1ccccc1 50113897 KDEUOPDCCPHLQQ-LBPRGKRZSA-N 234.299 1.082 0 40 BDAB CC[C@@H](C)NC(=O)CSc1nccn1C 20171239 NCKCPBRRWKDTMQ-MRVPVSSYSA-N 227.333 1.427 0 40 BDAB C[C@H]1CN(C(=O)Cc2ccc(F)cc2)CCO1 40477836 PKTHMYFOQLTZCF-JTQLQIEISA-N 237.274 1.616 0 40 BDAB Cc1cc(N[C@@H](C)[C@H]2CCCO2)n2ncnc2n1 31526951 NVJLXQBQTXQIGB-VHSXEESVSA-N 247.302 1.412 0 40 BDAB Cc1cc(C(N)=O)ccc1NC(=O)C1CCC1 40513661 YQTKDRWNLBITEZ-UHFFFAOYSA-N 232.283 1.833 0 40 BDAB Cn1nc(SCc2ccccc2)c(N)nc1=O 1708185 OQFNNWMMGQXTNT-UHFFFAOYSA-N 248.311 1.050 0 40 BDAB FC(F)(F)c1nnc2sc(=S)[nH]n12 3850757 QCFGEZPIBKBEFS-UHFFFAOYSA-N 226.208 1.867 0 40 BDAB CCC[C@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 36831041 KBGSQINNBBQTQR-LLVKDONJSA-N 248.282 1.920 0 40 BDAB CCc1nccn1S(=O)(=O)c1ccccc1 6160412 LJJDSYVQAYNISM-UHFFFAOYSA-N 236.296 1.683 0 40 BDAB Cn1nnnc1SCc1nc2ccccc2o1 7465664 YPLNXJPRNSPTOU-UHFFFAOYSA-N 247.283 1.644 0 40 BDAB CCCNS(=O)(=O)N1CCCC[C@@H]1C 37023635 ICTADYUALGJBAP-VIFPVBQESA-N 220.338 1.105 0 40 BDAB CC(=O)C[C@@H]1C[C@@H]2C[C@@H]1[C@H](OC(C)=O)C2 104125641 CRJMWTZBJORASA-WISYIIOYSA-N 210.273 1.943 0 40 BDAB COC(=O)c1c(N)c2c(C)cccc2n1C 8415477 WVAOYNLNYMBOMI-UHFFFAOYSA-N 218.256 1.856 0 40 BDAB N=c1ccn(C[C@H](O)COc2ccccc2)cc1 8627254 NBUCKBCURZMBSX-ZDUSSCGKSA-N 244.294 1.407 0 40 BDAB C[C@@H](CO)NC(=O)c1ccc2c(c1)CCCC2 32803284 IYNZRUAKHVCFQP-JTQLQIEISA-N 233.311 1.676 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)c1cnn(C)c1 32817663 WKIFHPPRCLAILY-SECBINFHSA-N 233.271 1.374 0 40 BDAB NC(=O)c1cccc(C(=O)NCc2ccoc2)c1 32928079 KTNSACOIRXPFKK-UHFFFAOYSA-N 244.250 1.309 0 40 BDAB CCc1ccc(C(=O)N[C@H](C)C(=O)O)cc1 21951666 YFRGQAFPMKPOQF-MRVPVSSYSA-N 221.256 1.452 0 40 BDAB Cn1cc(N)c(-c2nc3ccccc3[nH]2)n1 12356020 RILNXHBAMSHNCX-UHFFFAOYSA-N 213.244 1.546 0 40 BDAB Cc1ccc(/C=C/C(=O)N2CCC[C@@H]2C(=O)O)o1 37410314 BSNKVZSZJNIZDE-XUIVZRPNSA-N 249.266 1.677 0 40 BDAB O=C(O)c1ccccc1OCc1cnccn1 33424999 KNBIHJCOGVSFBI-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB COC(=O)c1cc(C2CC2)nc2c1cnn2C 47476066 IMKWZOGJVSXIOZ-UHFFFAOYSA-N 231.255 1.632 0 40 BDAB NCc1ccc(-n2cnc3ccccc32)nc1 22211080 MECNWPUYNNZCLT-UHFFFAOYSA-N 224.267 1.879 0 40 BDAB in-vitro O=C(Cc1ccccc1)NCc1cccnc1 808364 VGRNSVUSFJEXLM-UHFFFAOYSA-N 226.279 1.941 0 40 BDAB COc1ccc(NC(=O)c2cc(C)on2)cn1 47824378 SUVQQANTAQINLH-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB O=S(=O)(O)CCCCN1CCCCCC1 3206804 NWJVNSIGOHPJFD-UHFFFAOYSA-N 235.349 1.530 0 40 BDAB Sc1nnc([C@H]2COc3ccccc3O2)o1 3226833 FRTASWZYMMCPJW-MRVPVSSYSA-N 236.252 1.871 0 40 BDAB in-vitro COC(=O)c1ccc2c(c1)N[C@@H](C)C(=O)N2C 52508116 RBASCXJWLKUEPY-ZETCQYMHSA-N 234.255 1.250 0 40 BDAB O=C(C1CCC1)N1CC[C@@](O)(C(F)(F)F)C1 112687568 BSBUXCVCQBMPOY-VIFPVBQESA-N 237.221 1.312 0 40 BDAB C[C@@]1(c2ccc(F)cc2Cl)NC(=O)NC1=O 57218637 URVCIFICNABJMP-JTQLQIEISA-N 242.637 1.534 0 40 BDAB in-vitro CN(C)CCCNC(=O)c1ccc2[nH]cnc2c1 3344783 ZXMDPUNXDSIVMV-UHFFFAOYSA-N 246.314 1.244 0 40 BDAB Nc1ccccc1CC(=O)Nc1nccs1 20155726 LDWDFXMRILEGBX-UHFFFAOYSA-N 233.296 1.907 0 40 BDAB Cc1nnnn1-c1cc(C(=O)O)ccc1Cl 36335763 SGCNXTKYPKYDMI-UHFFFAOYSA-N 238.634 1.322 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1ccnc1 10809466 UGXOULSXACTTNB-QWRGUYRKSA-N 221.304 1.578 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NC(C)C)s1 12822362 NQENISDBRXPZAB-UHFFFAOYSA-N 240.328 1.311 0 40 BDAB COC(=O)Cc1cn2cc(Cl)ccc2n1 4024194 VPAPKJVKMGZWAI-UHFFFAOYSA-N 224.647 1.703 0 40 BDAB O=C(CNCCc1ccccc1)NC1CC1 4454848 IPSMNYXSANWNFK-UHFFFAOYSA-N 218.300 1.097 0 40 BDAB CN1C(=O)[C@@H]2Cc3ccccc3CN2C1=S 5525368 HZGMMSIBWXESDC-JTQLQIEISA-N 232.308 1.170 0 40 BDAB Cc1ccc(O)c(CN2CCC([C@@H](C)N)CC2)n1 91996121 RBEGOPUINFJNEL-LLVKDONJSA-N 249.358 1.655 0 40 BDAB CC(=O)Nc1ccc(OCCCC(=O)O)cc1 19280512 WJMPFDOUHHAYMH-UHFFFAOYSA-N 237.255 1.889 0 40 BDAB C[C@@H]1CC(C)(C)NC(=S)N1CCCC(=O)O 19737443 AGIPFUHLMKYYIT-MRVPVSSYSA-N 244.360 1.599 0 40 BDAB OCCOc1ccccc1Br 19786103 KKLBXMUYKQBAAB-UHFFFAOYSA-N 217.062 1.820 0 40 BDAB in-vitro Cc1cc(OCC(=O)NC2CCCC2)nnc1C 71883976 KZHVIRWZWAALOS-UHFFFAOYSA-N 249.314 1.531 0 40 BDAB COCCC[C@H](C)Sc1nnnn1C1CC1 89895416 WIPCIAJUNKDCRH-QMMMGPOBSA-N 242.348 1.915 0 40 BDAB CCOc1cccc(CN(C)c2cnn(C)c2)n1 97086008 VFJBRTCEOKVVBV-UHFFFAOYSA-N 246.314 1.850 0 40 BDAB O=C(Nc1cnccn1)[C@H]1C[C@@H]1c1cccnc1 97146314 UOGHBXZNYZZWFK-MNOVXSKESA-N 240.266 1.614 0 40 BDAB c1snnc1CN1CCCSCC1 97113620 PJBLEPYLUCRUJW-UHFFFAOYSA-N 215.347 1.477 0 40 BDAB CN(C[C@H](O)C(F)(F)F)C(=O)C1(C)CCC1 97375909 LMRWHWMBEBYYNZ-ZETCQYMHSA-N 239.237 1.558 0 40 BDAB CC(C)C[C@H](O)CNC(=O)c1ccccc1O 84509819 UAOSZWCAHMYVIA-JTQLQIEISA-N 237.299 1.529 0 40 BDAB O=C(CCc1ccsc1)N1CC[C@H](CO)C1 95443665 DTDZYRKCEORSEN-NSHDSACASA-N 239.340 1.522 0 40 BDAB CCOC(=O)Nc1sc(C)cc1C(N)=O 73648003 YWRYWKKAITVHLT-UHFFFAOYSA-N 228.273 1.724 0 40 BDAB Cc1cncc(C(=O)N2CCCC[C@H]2[C@@H](C)N)c1 88451655 SVXRDWYDYFGPLD-YPMHNXCESA-N 247.342 1.732 0 40 BDAB O=C(N[C@@H](CO)Cc1ccccc1)C1=CCCC1 95981000 HAALPOMZEABNLV-CQSZACIVSA-N 245.322 1.817 0 40 BDAB Cc1cc(C)nc(NCCNCC(C)C)n1 62717888 ROSIXJVVYMATDB-UHFFFAOYSA-N 222.336 1.751 0 40 BDAB O[C@@H]1CCc2cc(Br)cnc21 66354285 OKOCPAPHUOPWDC-SSDOTTSWSA-N 214.062 1.824 0 40 BDAB in-vitro Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1 536952421 YNRQDVJBFJKWIA-UHFFFAOYSA-N 236.168 1.586 0 40 BDAB Cc1nc(N2CCN(C)CC2)ccc1[C@H](C)O 72224647 GZKPTESVGFGWDM-NSHDSACASA-N 235.331 1.195 0 40 BDAB Cn1ncc(Cn2ccnn2)c1C(F)(F)F 128076689 MDYHEIXFRMUSPW-UHFFFAOYSA-N 231.181 1.079 0 40 BDAB NC[C@H](N)c1ccccc1C(F)(F)F 35677109 OEIJOMZGRVVYHM-QMMMGPOBSA-N 204.195 1.664 0 40 BDAB CC(C)N1CC[C@H](c2ccnc(N)n2)C1 72356978 MVSXEMCZGMALSC-VIFPVBQESA-N 206.293 1.257 0 40 BDAB Cc1c[nH]nc1[C@H]1CCN(C2CCOCC2)C1 72381935 IOFDCWMWQATEOA-NSHDSACASA-N 235.331 1.686 0 40 BDAB CCn1nccc1C(=O)NCCc1ccncc1 38549556 XBCPDSLLISGYIR-UHFFFAOYSA-N 244.298 1.271 0 40 BDAB COc1nc(C)cc(C(=O)N2CCCCC2)n1 72240441 YZRHDCKMJQLEOH-UHFFFAOYSA-N 235.287 1.420 0 40 BDAB Nc1nncc(-c2ccccc2OC(F)F)n1 36722130 JOSVPPHTKREXOM-UHFFFAOYSA-N 238.197 1.722 0 40 BDAB in-vitro CN(c1ccnc(Cl)n1)[C@H]1CCCNC1 72203719 HJDQKPQJWFDFOK-QMMMGPOBSA-N 226.711 1.318 0 40 BDAB O=C(O)c1n[nH]nc1Oc1ccc(F)cc1 39319295 GXQGOINWUWSILA-UHFFFAOYSA-N 223.163 1.434 0 40 BDAB CCCCn1nnnc1Br 72226929 KUGPFSZEGMEJKL-UHFFFAOYSA-N 205.059 1.236 0 40 BDAB OCC1CCN(c2nccnc2Cl)CC1 43536989 QGVOZYCNDJGWOU-UHFFFAOYSA-N 227.695 1.339 0 40 BDAB Cc1cc(C=O)c(C)n1-n1c(C)nnc1C 225154100 WQXZCYBXBUTVEN-UHFFFAOYSA-N 218.260 1.437 0 40 BDAB CN1C[C@H](c2ccccc2)C2(CCNCC2)C1=O 44137221 XTFHTONEBIPPKW-CYBMUJFWSA-N 244.338 1.612 0 40 BDAB CCn1ncc(N)c1C(=O)N1CCCCC1 83745396 VADNSHSTSJWLFK-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB O=C(Cn1cccn1)N1CCc2sccc2C1 44895573 CLVUJSWNQHBDFR-UHFFFAOYSA-N 247.323 1.530 0 40 BDAB COCCc1ccc(C(=O)O)n1C(C)C 226030671 HLKNXGXVCWJNKE-UHFFFAOYSA-N 211.261 1.956 0 40 BDAB Nc1cc(Cl)c(C(=O)NC2CC2)cc1N 199771440 RXNHWKIJPMLMHS-UHFFFAOYSA-N 225.679 1.397 0 40 BDAB C[C@H]1[C@H](N)C(=O)N1c1ccc(Cl)cc1 225776395 AJYLZROFYYOHFL-RCOVLWMOSA-N 210.664 1.402 0 40 BDAB COCC(=O)NCCCc1ccccc1OC 223758446 RMFIDNBLDPJIFD-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB N[C@H](CO)Cc1ccc(Cl)cc1Cl 44463650 YAAHVYMDWVLVEW-QMMMGPOBSA-N 220.099 1.856 0 40 BDAB Cc1cccc2c1NC(=O)[C@@]2(O)C(F)(F)F 43464511 XRPZZQLUZGRKNL-SECBINFHSA-N 231.173 1.697 0 40 BDAB CC(=O)NCCOc1cc(C)cc(C)c1 47346061 XZIIYIGYYUPNSY-UHFFFAOYSA-N 207.273 1.818 0 40 BDAB CCOC(=O)c1nc(-c2ccc(O)cc2)n[nH]1 85385691 AZGAMQIRLIWKKV-UHFFFAOYSA-N 233.227 1.354 0 40 BDAB CN(Cc1ccccc1)C1CCN(CCN)CC1 83318808 NIJBQOCMFKLYQI-UHFFFAOYSA-N 247.386 1.542 0 40 BDAB C[C@H](c1ccccn1)N1CCC[C@@H](O)C1 95089040 IKDJNGOSFJDSOY-GHMZBOCLSA-N 206.289 1.599 0 40 BDAB CC(C)[C@H]1CN(S(C)(=O)=O)CCS1 98013701 LDMUGIPRSDAOHM-MRVPVSSYSA-N 223.363 1.019 0 40 BDAB C[C@@H]1CN(Cc2ccncc2F)C[C@H]1CO 336205412 XPOAHXDJXUKUIB-KOLCDFICSA-N 224.279 1.281 0 40 BDAB O=C(O)c1cccc(=O)n1CC(F)(F)F 98214085 YPTMUSIOZIZXCC-UHFFFAOYSA-N 221.134 1.109 0 40 BDAB C[C@@H](Oc1cccnc1)C(=O)N1CCCO1 97096161 PBACFNZBSBBOIM-SECBINFHSA-N 222.244 1.013 0 40 BDAB Cc1ncccc1OC[C@@H](O)COC(C)C 96501117 PLEATTFUGMZNBF-NSHDSACASA-N 225.288 1.555 0 40 BDAB Cc1ccc2c(n1)N(CC1CC1)CCNC2 96199079 YYKUJMXIBWSNFE-UHFFFAOYSA-N 217.316 1.710 0 40 BDAB COc1cc(NC(=O)N[C@H](C)C2CC2)ncn1 96501632 YKEPBKRQDDYVQI-SSDOTTSWSA-N 236.275 1.405 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@H]2CN)cc1 242498625 HKMUZIJDOFHNOP-DGCLKSJQSA-N 220.316 1.299 0 40 BDAB CCN(CC)CCNCc1cnn(CC)c1F 256051775 KLPJCCGDMGSBLM-UHFFFAOYSA-N 242.342 1.474 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(Cl)c[nH]1 40480727 PNWVHYCUGNBOOV-ZCFIWIBFSA-N 216.668 1.433 0 40 BDAB Cc1ccccc1C(=O)NC[C@@](C)(O)C1CC1 62021570 HITYEQXTZAQXAL-CQSZACIVSA-N 233.311 1.886 0 40 BDAB Cc1ccnc(N2CCC[C@@H](CF)C2)n1 882801205 IKMVOBZXDZDNKL-JTQLQIEISA-N 209.268 1.971 0 40 BDAB CC/C=C(\C)C(=O)N[C@H](C)CN1CCOCC1 46888785 XZZDOFXERQGOMA-JXDHDYMSSA-N 240.347 1.180 0 40 BDAB COc1ncc(C(=O)Nc2ccccc2)cn1 67349708 RQVJHPRAFSVVCL-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB CC[C@H]1COCCN1C(=O)NCCC1CC1 74818578 PPNRXWIPIADGGF-NSHDSACASA-N 226.320 1.607 0 40 BDAB COc1cc(OC)c(OC(C)=O)c(OC)c1 13376124 LQLIWGLJAHTMMY-UHFFFAOYSA-N 226.228 1.638 0 40 BDAB endogenous,in-man CC(=O)OC12CC3C[C@@H](C1)C(=O)[C@H](C3)C2 12341363 HXHDLUJUHIBGGK-PYDJHFLYSA-N 208.257 1.697 0 40 BDAB CCn1ncc2c(C(=O)O)cc(C)nc21 12351570 JTTJVZMRWYUXBW-UHFFFAOYSA-N 205.217 1.458 0 40 BDAB CCC1(/C(C)=C\C(C)C)C(=O)NC(=O)NC1=O 16927132 KWLOYSONHUJJQF-VURMDHGXSA-N 238.287 1.351 0 40 BDAB CCNc1ncc(I)cn1 165167408 FPTQCLUDXUIQRH-UHFFFAOYSA-N 249.055 1.513 0 40 BDAB CN(N)c1ccc(Br)cn1 166336734 POPOTUFOTXAOTB-UHFFFAOYSA-N 202.055 1.154 0 40 BDAB COc1cc(F)c(/C=C/C(=O)O)cc1OC 2504987 AIJRYLNBFGKWES-ONEGZZNKSA-N 226.203 1.941 0 40 BDAB CC[C@@H](C)NS(=O)(=O)c1c(C)noc1C 7307897 FWSIBVJIZAHGOB-ZCFIWIBFSA-N 232.305 1.368 0 40 BDAB Cn1ncc(-c2nc3cc(F)ccc3n2C)c1N 37439216 NJLGSGRSSYVWDP-UHFFFAOYSA-N 245.261 1.695 0 40 BDAB CCC(=O)[C@]12[C@@H](C(=O)[C@@H]3O[C@@H]31)[C@H]1C=C[C@H]2C1 239562528 AQVFGRJXNKXYLX-UDLTYHSJSA-N 218.252 1.124 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1F)C1CCOCC1 585385678 FRDISSSFQOVLNU-UWVGGRQHSA-N 215.268 1.420 0 40 BDAB COc1ccc(CN[C@@H](C)CC(=O)O)cc1 35748009 YNUHYYDICLMGFF-VIFPVBQESA-N 223.272 1.648 0 40 BDAB N[C@@H]1COC[C@H]1Oc1ccc2ccccc2n1 585651873 QXKMKJFGROOIMG-ZYHUDNBSSA-N 230.267 1.340 0 40 BDAB O=C1NCC[C@@H]1Oc1ccc2ccccc2n1 585650796 FKZQZDDBWFNLNO-NSHDSACASA-N 228.251 1.502 0 40 BDAB NCc1ccccc1N1CCC(O)CC1 20075574 NLBUCGMFIGDKOY-UHFFFAOYSA-N 206.289 1.106 0 40 BDAB CCOC(=O)[C@H]1CCC(=O)c2cccn21 165689 WWUOYPICOQGXQX-SECBINFHSA-N 207.229 1.569 0 40 BDAB Nc1ncnc(Nc2ccc(F)c(Cl)c2)n1 88766 XNZPFTYGNWPRSK-UHFFFAOYSA-N 239.641 1.990 0 40 BDAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)C 36686620 NBQAEOUDASMJHM-KWQFWETISA-N 221.256 1.303 0 40 BDAB CC(=O)Nc1c(C)ncn(-c2ccccc2)c1=O 1590952 AERQRFUSKUUWEY-UHFFFAOYSA-N 243.266 1.499 0 40 BDAB c1cc(N2CCCC2)ncc1CNC1CC1 51399142 XFDJUANGNPZFNK-UHFFFAOYSA-N 217.316 1.934 0 40 BDAB NCC(=O)Nc1ccccc1C(F)(F)F 3311604 SHRCYTRBVZRZOF-UHFFFAOYSA-N 218.178 1.603 0 40 BDAB Nc1ccc(-c2ccc(N)cc2N)c(N)c1 225429 VGYQNMXWTMMHTP-UHFFFAOYSA-N 214.272 1.682 0 40 BDAB biogenic COc1ccccc1[C@@H]1OCCN1C(C)=O 245411 OABLSPWXKXJLDD-LBPRGKRZSA-N 221.256 1.573 0 40 BDAB CC(C)Sc1c(S)cnn(C)c1=O 366652 DTNVAQAWZIJZCW-UHFFFAOYSA-N 216.331 1.570 0 40 BDAB Cc1ccc(NS(=O)(=O)CCC(=O)O)cc1 11756020 LYUZBWUSKPEOME-UHFFFAOYSA-N 243.284 1.211 0 40 BDAB N[C@@H](C(=O)O)c1ccc(O)c(Cl)c1 8377559 FLZDFFKRJPLFGS-SSDOTTSWSA-N 201.609 1.130 0 40 BDAB biogenic,in-vitro O=C(O)[C@H](c1ccc(F)cc1)N1CCOCC1 8699039 CQFSYUVJYISMEO-NSHDSACASA-N 239.246 1.284 0 40 BDAB COc1cc(C)n(C(=S)SC)n1 32824468 BQHGLVSZNURRII-UHFFFAOYSA-N 202.304 1.696 0 40 BDAB COC(=O)c1cccc(CSCCN)c1 37035885 GEROUYMINUEYPF-UHFFFAOYSA-N 225.313 1.665 0 40 BDAB COc1ccc(CNC(=O)c2cccn2C)cn1 32873793 QHRVXGAYJWSFCC-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB O=Cc1cc(Cl)ccc1-n1cnnn1 21994042 JYIIRAPFQHKOOC-UHFFFAOYSA-N 208.608 1.128 0 40 BDAB in-vitro N=C1O[C@H](c2cccc(O)c2)C(O)=C1O 104239665 SNZNHGXDPHSEDY-SECBINFHSA-N 207.185 1.768 0 40 BDAB CCn1cnc2c(cnn2-c2ccccc2)c1=O 507172 BZPKHSCJYMKYJZ-UHFFFAOYSA-N 240.266 1.602 0 40 BDAB c1cncc(O[C@H]2COC3(CCNCC3)C2)c1 101187238 HKKPZKRZZKJUAT-GFCCVEGCSA-N 234.299 1.372 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc2ncsc2c1 23142748 STNWLEQEZJLJFR-UHFFFAOYSA-N 245.267 1.667 0 40 BDAB COC(=O)[C@H](C)Oc1cc(N)ccc1C 34344897 WQMXMUTYCMBGJA-QMMMGPOBSA-N 209.245 1.518 0 40 BDAB in-vitro Cc1ccc(N2N=C[C@@H](C(=O)O)C2=O)cc1C 100489101 CQRWRXHYUYNACA-SNVBAGLBSA-N 232.239 1.337 0 40 BDAB Cc1nn(C)cc1NCc1ccn(C)n1 20350820 AOQBRDJVBDTXDX-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CS[C@@H]1CCC[C@@H]1N(C)CCn1cncn1 107145221 NJXXGWDQBDHXFI-WDEREUQCSA-N 240.376 1.494 0 40 BDAB C[C@@H]1C[C@@H](CN)CN1C(=O)OC(C)(C)C 107249004 OMYUWTDLNUMEGX-BDAKNGLRSA-N 214.309 1.591 0 40 BDAB C#Cc1ccc2c(C[C@@H](N)C(=O)O)c[nH]c2c1 113868776 UIKHEWRXMDFLKN-LLVKDONJSA-N 228.251 1.104 0 40 BDAB O=C(c1nc2ccccc2s1)N1CCNCC1 22500981 ORQCNRXLQQHIIN-UHFFFAOYSA-N 247.323 1.342 0 40 BDAB CN1C[C@@H]2[C@H](CCCN2C(=O)OC(C)(C)C)C1 113404790 ULEOUCZGLWBLDZ-GHMZBOCLSA-N 240.347 1.948 0 40 BDAB C[C@H]1COCCN1[C@H](C)CNc1ccccn1 110587850 VQUWFVMPQYWEHW-NEPJUHHUSA-N 235.331 1.603 0 40 BDAB C[C@H](C(=O)Nc1ccccc1)S(C)(=O)=O 36396402 SDTUHZPRJHMDRS-MRVPVSSYSA-N 227.285 1.058 0 40 BDAB CCCCNS(=O)(=O)c1ccc(OC)cc1 3331378 KSPNBEMEFZGKHZ-UHFFFAOYSA-N 243.328 1.774 0 40 BDAB CS(=O)(=O)N(Cc1ccncc1)C1CC1 69445121 AMJAHBYTHGVYDD-UHFFFAOYSA-N 226.301 1.006 0 40 BDAB Cc1ncc2c(n1)CN(C[C@@H]1CCCCO1)CC2 69443514 XBMFEYKFWLAIJL-ZDUSSCGKSA-N 247.342 1.712 0 40 BDAB CCc1ccc(CNC2=NCCCN2)cc1 69415173 PYTVQJBYMWMEON-UHFFFAOYSA-N 217.316 1.688 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 38526296 PYAXFXNAKPDEPV-GFCCVEGCSA-N 247.294 1.598 0 40 BDAB CON(C)C(=O)c1cc(NC(C)=O)ccc1F 49222515 UOVIKISJZUOYKB-UHFFFAOYSA-N 240.234 1.418 0 40 BDAB CCOCCN1CCCC[C@H]1C1OCCO1 69586754 VGCSLPVCHNPVJF-NSHDSACASA-N 229.320 1.250 0 40 BDAB Cc1nc(S[C@@H](C)C(N)=O)c2ccccc2n1 4240232 WRKSCZXHQOEFRX-ZETCQYMHSA-N 247.323 1.904 0 40 BDAB O=C([C@@H]1CCCO1)N1CCc2ccccc2C1 6341710 UZSOTISHDZRYHE-ZDUSSCGKSA-N 231.295 1.750 0 40 BDAB O=c1c2c(ncn1Cc1ccccc1)NCCC2 69744924 OTQCPWBDFWAOJS-UHFFFAOYSA-N 241.294 1.650 0 40 BDAB NCCc1nc2ccccc2n1CC(F)F 82501218 ZMLMGMJMHKAUCF-UHFFFAOYSA-N 225.242 1.803 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@@H]1CN 82590162 PHLTWZUJKCSSTG-LLVKDONJSA-N 218.300 1.558 0 40 BDAB O=S1(=O)CCN2C(=N1)SC1=C2CCC1 7736526 FMFOZTINDOFKIE-UHFFFAOYSA-N 230.314 1.130 0 40 BDAB Nc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 93436752 MQZYLFJTFBVXIB-UHFFFAOYSA-N 242.204 1.927 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)OC(C)(C)C2)no1 71831135 DEJBRRATOVRSTP-VIFPVBQESA-N 238.287 1.623 0 40 BDAB CC(C)(N)CC(=O)Nc1ccc2[nH]ncc2c1 84166573 LFOBHYZMHVFSOJ-UHFFFAOYSA-N 232.287 1.629 0 40 BDAB COC(=O)[C@@H](NCc1ccn(C)c1)C(C)(C)C 97058813 QTIGJJMJWLJXAL-LLVKDONJSA-N 238.331 1.702 0 40 BDAB C[C@H]1C[C@@H](NC(=O)N(C)CCO)CC[C@H]1C 97114808 YVYVYTGLJWFZKN-VWYCJHECSA-N 228.336 1.445 0 40 BDAB C[C@H](SCCc1ccccc1)C(N)=O 95431614 SPGJFIOTQHSABE-VIFPVBQESA-N 209.314 1.836 0 40 BDAB Cc1ccc(-n2cc(CO)nn2)cc1C 52221313 COCVVHVFRCTWBH-UHFFFAOYSA-N 203.245 1.376 0 40 BDAB Nc1n[nH]c2cc(-c3ccc(F)cc3)[nH]c(=O)c12 68754812 KBVJRVOQWQAUDB-UHFFFAOYSA-N 244.229 1.640 0 40 BDAB O=C(Nc1cccc(CO)c1)c1ccccn1 37974985 QORMACBQDDEING-UHFFFAOYSA-N 228.251 1.826 0 40 BDAB CCOC(=O)c1ccc(O[C@H]2CCCNC2)cc1 38580845 TYXUQIFEDKMRFK-ZDUSSCGKSA-N 249.310 1.994 0 40 BDAB CCn1nc(C)c(NC(=O)[C@H]2CCCO2)c1C 32610749 QYQRGVNUYCMVSI-SNVBAGLBSA-N 237.303 1.637 0 40 BDAB C[C@H](Cn1nnc2ccccc21)NC(=O)C1CC1 72324186 REFGMJPAWFPFGQ-SECBINFHSA-N 244.298 1.346 0 40 BDAB CCCCC(=O)N[C@@H](C)CS(=O)(=O)CC 79094626 VTIXFNHPTNGASX-VIFPVBQESA-N 235.349 1.116 0 40 BDAB C[C@H](O)c1cn(-c2cccc(Cl)c2)nn1 72155648 XWLHWPSPDVSVPZ-ZETCQYMHSA-N 223.663 1.974 0 40 BDAB Cc1cc(=O)c2c(o1)C[C@H]1CCCCN1C2=O 38337840 IMIIHOILMGPWOM-SECBINFHSA-N 233.267 1.499 0 40 BDAB CC(C)N(C)C[C@H]1CCCN(CCO)C1 79418511 MQMHXTWQPOGGQF-GFCCVEGCSA-N 214.353 1.031 0 40 BDAB c1cnc(-c2noc([C@H]3CCCCN3)n2)cn1 37370108 TZVUBATUIKZLNO-MRVPVSSYSA-N 231.259 1.341 0 40 BDAB Cc1nn(Cc2ccccn2)c(=O)n2cccc12 72346575 NIYNRRAAVRYSOP-UHFFFAOYSA-N 240.266 1.248 0 40 BDAB COC(=O)C[C@H](C)NCc1cccs1 35749239 UDWMYASFVDNWLR-QMMMGPOBSA-N 213.302 1.789 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CO)c1cccnc1 39928056 XRVFQTLGKBKUFF-SNVBAGLBSA-N 238.287 1.640 0 40 BDAB CNC(=O)c1ccc(N2CCCCCC2)nc1 32908910 QOCOTXQMMCEVSP-UHFFFAOYSA-N 233.315 1.822 0 40 BDAB CN1CCN(C(=O)OCc2ccccc2)CC1=O 74756417 DFPKDZCTRBMEPV-UHFFFAOYSA-N 248.282 1.097 0 40 BDAB NC[C@@H](N)c1ccc(Cl)cc1Cl 35677124 ORZCKQHZSBNGRU-MRVPVSSYSA-N 205.088 1.952 0 40 BDAB CCCOc1ccc([C@H]2CN(C)C[C@@H]2N)cc1 217662623 IQRLYFZCLWBADM-KGLIPLIRSA-N 234.343 1.832 0 40 BDAB O=C(CC[C@H]1CCCNC1)N1CCCC1 36757287 AAJATTGJAMLLDW-LLVKDONJSA-N 210.321 1.389 0 40 BDAB CN(CCN)C[C@H]1CCCN1Cc1ccccc1 79393559 MQWADTJLUBHZJT-OAHLLOKOSA-N 247.386 1.542 0 40 BDAB COC(=O)C(=O)c1ccc(Cl)s1 49812996 BXGLGZGJKQGONW-UHFFFAOYSA-N 204.634 1.757 0 40 BDAB Cc1cccc2c(N)c(C(=O)O)cnc12 47913045 YMAZADGQTGKGCZ-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1ccccc1F 84324256 GONPGJWLCVIBNF-ONGXEEELSA-N 210.204 1.613 0 40 BDAB O=c1ccc2c(Br)c(O)ccc2[nH]1 85399960 LMPWXGZJOISTFK-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB Cc1cccc(CNC(=O)[C@@H]2CCCN(C)C2)c1 82305618 IEZHTOJVCOKYFA-CQSZACIVSA-N 246.354 1.953 0 40 BDAB S=C(NCc1ccccn1)Nc1ccncc1 225178374 YEAZSMHNZFSCEF-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB Cc1cc(C(=O)N2CC[C@@](C)(F)C2)cnn1 336430396 GNCKVECDLMKXMW-LLVKDONJSA-N 223.251 1.359 0 40 BDAB CCN(CC)CCCNCc1cc(C)nn1C 89182336 OAZKIUBKGYFFEY-UHFFFAOYSA-N 238.379 1.550 0 40 BDAB COC(=O)c1c(Cl)cnn1CCF 95098597 YNSXQMVZXKPFAU-UHFFFAOYSA-N 206.604 1.293 0 40 BDAB CN1C(=O)[C@H](c2cccnc2)CC12CCNCC2 96261161 KLNVMTYVWCQEEI-LBPRGKRZSA-N 245.326 1.150 0 40 BDAB Cc1cscc1C(=O)N1CCCS1(=O)=O 98018892 UJHZPAJPEGPMED-UHFFFAOYSA-N 245.325 1.232 0 40 BDAB NCCn1nc(-c2cccc(F)c2)ccc1=O 96517285 SIFUFZSBCWWRDA-UHFFFAOYSA-N 233.246 1.008 0 40 BDAB Cc1c[nH]c([C@H]2CN(C(=O)C(C)C)CCO2)n1 257319962 VUUCJTFMAQIGNW-SNVBAGLBSA-N 237.303 1.274 0 40 BDAB Cn1cccc1CNc1cnn(CCF)c1 256052810 OUAMUZUJFIYARU-UHFFFAOYSA-N 222.267 1.803 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CN)C[C@H]12 953075061 FVIOYKSVDDXEPL-KWQFWETISA-N 212.293 1.345 0 40 BDAB O=C1CCN(c2cnc3ccccc3n2)CC1 52076617 NYHFUZLXKXIDDH-UHFFFAOYSA-N 227.267 1.799 0 40 BDAB C[C@@H](CN(C)C(=O)C1C(C)(C)C1(C)C)C(=O)O 91482014 CDEAVVHLASQXQQ-QMMMGPOBSA-N 241.331 1.848 0 40 BDAB CO[C@@H](C)CCOC(=O)c1cn2ccccc2n1 76091135 GGSRLBJWODYMOQ-JTQLQIEISA-N 248.282 1.916 0 40 BDAB Cn1ncc2c(/C=C/C(=O)O)cccc21 97447439 BGYAGRFEBVISSR-AATRIKPKSA-N 202.213 1.671 0 40 BDAB O=C(c1cscn1)N1Cc2cccnc2C1 555537540 HRGPQNWLOGDHAV-UHFFFAOYSA-N 231.280 1.694 0 40 BDAB CC(C)(C)c1cc(N[C@H]2COC[C@@H]2O)on1 952852847 YIJIGPRWZPQKNM-YUMQZZPRSA-N 226.276 1.144 0 40 BDAB c1ccc(N2CCN([C@@H]3CCSC3)CC2)nc1 244933178 CFIIYXSOXXCYSK-GFCCVEGCSA-N 249.383 1.709 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccnc1 17835603 FRJLMKLXPWNZOS-SKWLPYGWSA-N 240.262 1.393 0 40 BDAB C[C@H]1NCC=CC[C@H]1C(=O)N1CCCCC1 19462289 BPVZHDDIKNHAQP-VXGBXAGGSA-N 222.332 1.553 0 40 BDAB c1cc(-c2nc3c4c(ncc3[nH]2)CCOC4)no1 6119198 ITPFSYAYHHPKRT-UHFFFAOYSA-N 242.238 1.686 0 40 BDAB investigational COc1ccc(C2(N)CCOCC2)cc1 11833625 JIXHHFBHQNKYDO-UHFFFAOYSA-N 207.273 1.660 0 40 BDAB in-vitro CC[C@H](C)NC(=O)c1cccc(CN)c1 22150437 UGXANNZSHQYPTI-VIFPVBQESA-N 206.289 1.674 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 10120474 WMPANUWJMFSCAC-BBBLOLIVSA-N 227.304 1.792 0 40 BDAB CCOc1ccccc1NC(=O)Cn1ccnc1 10809256 QRAGBCPETPCJLR-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB CC(=O)N1CCC(COc2cc(C)ncn2)CC1 1775995453 WWSPWBHTZZJNAW-UHFFFAOYSA-N 249.314 1.422 0 40 BDAB Cc1ccc(C(=O)NC[C@@H]2CCCO2)cn1 27397333 CWGQJAIPWWCSGT-NSHDSACASA-N 220.272 1.299 0 40 BDAB OC1(CCN2OC3CCC2CC3)CCC1 640232645 QGVCUQXSFUKWIZ-UHFFFAOYSA-N 211.305 1.850 0 40 BDAB CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 5251107 XNERZAHSNRLDGE-UHFFFAOYSA-N 230.626 1.164 0 40 BDAB COc1cc2[nH]c(=O)n(C3CC3)c2cc1OC 75946270 YKTCCGVVPIMSTQ-UHFFFAOYSA-N 234.255 1.682 0 40 BDAB CN(Cc1ccccc1)C(=O)N1CCOCC1 30265 RHGQAVNMERCVFL-UHFFFAOYSA-N 234.299 1.571 0 40 BDAB CCNC(=O)NC(=O)[C@@H](C)Nc1cccc(C)c1 20299427 MBNMNQWCHSAWCL-SNVBAGLBSA-N 249.314 1.641 0 40 BDAB COc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1 20357921 WSTCPBQWRCQFKL-LLVKDONJSA-N 235.283 1.602 0 40 BDAB Nc1nonc1-c1noc(-c2ccc(F)cc2)n1 128704 PNGCFIWVTAQKRH-UHFFFAOYSA-N 247.189 1.508 0 40 BDAB CCN1C(=O)[C@@H](NC(C)=O)c2cc(C)cc(C)c21 2454147 RDDAHFUFOKDVJC-LBPRGKRZSA-N 246.310 1.847 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)C[C@H]1C=CCC1 40520834 GJIZCWOCCPBVSO-NEPJUHHUSA-N 233.315 1.744 0 40 BDAB CCOC(=O)c1nnsc1N1CCCCC1 1416943 DDGHOCIEEMGMCE-UHFFFAOYSA-N 241.316 1.705 0 40 BDAB COc1ccc2c(c1)[C@H]1OCCN[C@H]1CC2 1611848 ZBQMPCXNGKZCPK-QWHCGFSZSA-N 219.284 1.671 0 40 BDAB CCOC(=O)c1cc(Cl)ccc1OC(N)=O 1616015 HZMSXSATHGSRPG-UHFFFAOYSA-N 243.646 1.974 0 40 BDAB CCOC(=O)[C@]1(c2ccccc2)CCOC1=O 2035431 ZHPYXIQEJYLFAP-CYBMUJFWSA-N 234.251 1.434 0 40 BDAB O=C(O)[C@H](NCc1ccccc1)C1CC1 41047496 NXJFQNBUMIJRNF-LLVKDONJSA-N 205.257 1.639 0 40 BDAB in-vitro CN(C)c1cc(CNC(=O)C2CC2)ccn1 32830807 SOTRUGBNAHVIOS-UHFFFAOYSA-N 219.288 1.174 0 40 BDAB O=c1[nH]c2cc(NC3CCOCC3)ccc2o1 37129926 FXICDKNVJNQDCO-UHFFFAOYSA-N 234.255 1.712 0 40 BDAB COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=C[C@H]1CC2 100390341 FPRGHVZMTXXTRC-XKNYDFJKSA-N 224.256 1.161 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 101527062 CDJVJVQZLRKDHG-SBFPOUOMSA-N 247.342 1.975 0 40 BDAB O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O 896125 QWRYPHZJTWQLFX-UHFFFAOYSA-N 246.218 1.740 0 40 BDAB biogenic,in-vitro Cc1nc2ccccn2c1C(=O)N1CCOCC1 928573 SKHYBAKIHUBUSO-UHFFFAOYSA-N 245.282 1.115 0 40 BDAB CC[C@H](C)C(=O)N[C@H](C)Cn1ccnc1 42533423 QELWLZUVOUEGIM-VHSXEESVSA-N 209.293 1.434 0 40 BDAB Cc1ccc(C[C@@H](C(=O)O)N(C)C)cc1C 57514083 JTFRSVLHJVNVLG-LBPRGKRZSA-N 221.300 1.861 0 40 BDAB Cn1cc(CNc2cc(F)cc(F)c2)nn1 54858669 DHVOCXRTGKFKTB-UHFFFAOYSA-N 224.214 1.705 0 40 BDAB C/C(=C\C(=O)N1C[C@@H](C)OC[C@H]1C)C1CC1 55258701 ZUEXESBBLNNQNI-WHTZOINASA-N 223.316 1.979 0 40 BDAB O=C(c1cccc(F)c1)N1C[C@H]2CNC[C@@H](C2)C1 107261613 SATRJVWBBREZCV-GHMZBOCLSA-N 248.301 1.507 0 40 BDAB CCC[C@@](C)(N)C(=O)NCc1ccc(C)n1C 37621595 JFJOUGANPLJHHM-CYBMUJFWSA-N 237.347 1.467 0 40 BDAB in-vitro C[C@@H]1CN(C(=O)c2cccnc2)C(C)(C)CO1 36075974 XAJUCDGGTRTKJE-SNVBAGLBSA-N 234.299 1.721 0 40 BDAB C[C@@H](NCCC(=O)O)[C@@H](O)c1ccccc1 2124320 DDGBWYKIAUAJAT-BXKDBHETSA-N 223.272 1.173 0 40 BDAB biogenic C[C@@H](Sc1nnc(NC2CC2)s1)C(N)=O 8249459 FDXLWBDEQUJIIC-SCSAIBSYSA-N 244.345 1.078 0 40 BDAB c1nc(NC[C@H]2CCCOC2)c2cn[nH]c2n1 48325381 IAFITKOQKYINAU-MRVPVSSYSA-N 233.275 1.191 0 40 BDAB Cc1ccc(S(=O)(=O)CC(N)=S)cc1 12810457 FNTLDGUNVNVEBN-UHFFFAOYSA-N 229.326 1.055 0 40 BDAB in-vitro CN[C@@H](C(=O)OC)c1cc(F)c(F)c(F)c1 62713050 KEOQOJFJNWHXQN-SECBINFHSA-N 233.189 1.537 0 40 BDAB in-vitro O=C(N[C@@H]1CCCc2occc21)c1cc[nH]n1 69350274 KZJMJFQKWIMYOV-SECBINFHSA-N 231.255 1.810 0 40 BDAB CSCC(=O)Nc1cc(C(=O)O)ccc1C 13169998 RYZBIXNWGYMCCN-UHFFFAOYSA-N 239.296 1.995 0 40 BDAB CN1CCCN(C(=O)C2CCCC2)CC1 13323085 GHJAHMITZCHIKU-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB CC(C)n1ncc2c1C(=O)CC1(CCNCC1)C2 91691801 ZFXCIWPVPUPDMF-UHFFFAOYSA-N 247.342 1.963 0 40 BDAB CSCC[C@@H]1NC(=O)N(C(C)C)C1=O 4089792 QCGPGPIPSIKMDN-ZETCQYMHSA-N 216.306 1.068 0 40 BDAB biogenic Cc1csc(C(=O)N2CCC[C@H]2CO)n1 82283701 YAGGYMLBSPACQN-QMMMGPOBSA-N 226.301 1.048 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCCN2)cc1C 19409948 KQMLATCVWGNAHS-GFCCVEGCSA-N 218.300 1.994 0 40 BDAB C[C@@H]1COCCN1C(=O)c1c[nH]c2ncccc12 68101498 KTAYFGMXNDPYBG-SECBINFHSA-N 245.282 1.424 0 40 BDAB Cc1ccc(S(=O)(=O)N2CCCO2)c(F)c1 96008906 DNHRJTGMDCLYGR-UHFFFAOYSA-N 245.275 1.460 0 40 BDAB Cc1cc(C)nc(N2CC[C@]3(CCOC3)C2)n1 96462097 NJBBSIXPEJTZIH-ZDUSSCGKSA-N 233.315 1.710 0 40 BDAB CC[C@@H](C)C(=O)N[C@@](C)(CC)CC(=O)O 96480187 QXZUARYVSUERGZ-KCJUWKMLSA-N 215.293 1.792 0 40 BDAB O=C(NNc1ccncc1)NNc1ccncc1 72332473 NHBXNYBTUHFMRK-UHFFFAOYSA-N 244.258 1.130 0 40 BDAB CC1(C(=O)N2CCC[C@H](C(=O)O)C2)CCCC1 94897809 CHDRESGMQZTGKL-JTQLQIEISA-N 239.315 1.890 0 40 BDAB C[C@@H](CO)NC(=O)c1ccc(-c2cnco2)cc1 97513231 CVWPNTAMDVRCCZ-VIFPVBQESA-N 246.266 1.452 0 40 BDAB C[C@H]1CN(c2ccc(Cl)nc2)C[C@@H](C)N1 95836916 HMGIKTJUTOBGAG-DTORHVGOSA-N 225.723 1.922 0 40 BDAB O=C(C[C@H]1CCCCO1)Nc1cnccn1 95944543 LMLKQQKKAYVALY-SECBINFHSA-N 221.260 1.374 0 40 BDAB Cn1[nH]c(=O)c2ccc(Br)cc21 89197460 PPLRAKUKHIHHFP-UHFFFAOYSA-N 227.061 1.629 0 40 BDAB C[C@H](CC(=O)O)n1ccc(Br)n1 408716100 IVNSEPIUPMFUHX-RXMQYKEDSA-N 233.065 1.681 0 40 BDAB O=C(/C=C\c1ccco1)N1CCOCC1 31648904 ALKGRRHFHFAQGT-ARJAWSKDSA-N 207.229 1.152 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2O 306799393 FNZOIHBLVUIGLG-LPEHRKFASA-N 227.304 1.767 0 40 BDAB Cc1nnc(-c2cccc(OCC(=O)O)c2)o1 64876069 NYUCWCSIALTYLE-UHFFFAOYSA-N 234.211 1.508 0 40 BDAB CCN(CCC(=O)O)C(=O)c1ccccc1 38023037 HZICWAYUUCDYLP-UHFFFAOYSA-N 221.256 1.623 0 40 BDAB C[C@@H](NCC(=O)N(C)C)c1ccccc1 20035320 IVBTUUGZUYBVAE-SNVBAGLBSA-N 206.289 1.425 0 40 BDAB CN(CCN1CCCC1=O)[C@H]1C=CCCC1 71903181 HHCBBYVTPYYDCS-LBPRGKRZSA-N 222.332 1.649 0 40 BDAB CN(C)C(=O)c1ccc(-n2ccnc2)cc1 30518323 RHWWNRABZHXTQO-UHFFFAOYSA-N 215.256 1.574 0 40 BDAB CCCNC(=O)[C@H]1Oc2ccccc2O[C@H]1C 32856049 CIYZWTPJCDFSJO-CABZTGNLSA-N 235.283 1.741 0 40 BDAB CC[C@](C)(NC[C@@H](C)CC(C)C)C(N)=O 253393562 KIXNSBCWNURZJD-JQWIXIFHSA-N 214.353 1.912 0 40 BDAB CCCS(=O)(=O)N[C@@H]1CCCc2occc21 70265443 XHINIZLUOOIISD-SNVBAGLBSA-N 243.328 1.986 0 40 BDAB CNC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C 32648180 USWDEOYLKOZYBE-LURJTMIESA-N 235.209 1.517 0 40 BDAB O=C(O)CCc1cn2cccc(O)c2n1 217963717 MMGFGHHRORYYFP-UHFFFAOYSA-N 206.201 1.057 0 40 BDAB C[C@@H](N)CCN1CCN(c2ccccc2)CC1 32627479 SSLLIGZEBJAXAP-CYBMUJFWSA-N 233.359 1.546 0 40 BDAB NC[C@H](c1ccc2c(c1)OCO2)N1CCCC1 39174831 DVKWIWXLYIWZOT-LLVKDONJSA-N 234.299 1.511 0 40 BDAB Nc1ccc2sc(N3CCOCC3)nc2c1 75403738 MXFDUONXKMIABE-UHFFFAOYSA-N 235.312 1.715 0 40 BDAB Cc1ncc(-c2nnc(-c3cnco3)o2)cn1 216613844 KRPHOLLGITYJBD-UHFFFAOYSA-N 229.199 1.490 0 40 BDAB C=CC(=O)Nc1ccc(-n2ccccc2=O)cc1 667625808 VSMJCQDFJYYIFB-UHFFFAOYSA-N 240.262 1.962 0 40 BDAB COc1ccc(CN[C@H]2CCC[C@H]2O)cn1 62070741 DVSAWAQGAUGMMN-WDEREUQCSA-N 222.288 1.093 0 40 BDAB c1ccc([C@@H]2CN(Cc3ncc[nH]3)CCO2)nc1 72382070 BNMROOXUNPGCKG-LBPRGKRZSA-N 244.298 1.378 0 40 BDAB COc1ccc([C@@H]2OCCO[C@H]2C(=O)O)cc1 217700162 HRWRDZUJOSUYRA-WDEREUQCSA-N 238.239 1.236 0 40 BDAB COc1cc2cc(C(=O)O)c(=O)oc2cc1O 139216708 VXNWMOVVNNSHBY-UHFFFAOYSA-N 236.179 1.205 0 40 BDAB CN1CCC[C@@](O)(CNCc2cccs2)C1 46087394 HKKKHXCENHQRBI-GFCCVEGCSA-N 240.372 1.294 0 40 BDAB CN1[C@H]2CC[C@@H]1CC(N)(C(F)(F)F)C2 82670857 IUBSYSDDJKSNDV-DHBOJHSNSA-N 208.227 1.503 0 40 BDAB Cc1ccc(OCCNC(=O)C2CC2)cc1 45333550 WQPQCGSDDNHRFK-UHFFFAOYSA-N 219.284 1.900 0 40 BDAB O=C(NC1(c2ccccc2)CC1)c1cnccn1 41565914 KQDIEFYLTYVPJD-UHFFFAOYSA-N 239.278 1.896 0 40 BDAB NC(=O)C[C@H]1CCCCN1CCCCCF 225466139 KMCRWKWWHNPMGT-LLVKDONJSA-N 230.327 1.856 0 40 BDAB C[C@H]1CNc2nc(C(F)(F)F)nc(O)c2C1 96517532 CLLNKOIXFZNWSH-SCSAIBSYSA-N 233.193 1.805 0 40 BDAB Cc1ccccc1-c1ccnn1CCO 96527622 BASINLYQPOXTGL-UHFFFAOYSA-N 202.257 1.851 0 40 BDAB O=C(O)CSCC(=O)c1ccc(F)c(F)c1 95634181 KUPIUPDEIVBVGW-UHFFFAOYSA-N 246.234 1.965 0 40 BDAB CCn1ncc(CN(C)C[C@@H](N)C(C)C)c1C 96523746 QQPJEGVWDWBYPG-CYBMUJFWSA-N 238.379 1.627 0 40 BDAB C[C@]12OCCN1C[C@H](COc1ccccc1)O2 90375421 YOTZQQWDFSJCEY-CHWSQXEVSA-N 235.283 1.470 0 40 BDAB CSCCCNC(=O)[C@@H](C)n1cccn1 96412068 LSSKXWWICQREDT-SECBINFHSA-N 227.333 1.313 0 40 BDAB C1CCC(COCC[C@@H]2CCOC23CNC3)C1 247832801 IAPUGPOOPHSTBE-CYBMUJFWSA-N 239.359 1.962 0 40 BDAB CCOC(=O)c1c(N)ncn1C1CCCC1 256049688 AYSMLFADTOANBK-UHFFFAOYSA-N 223.276 1.757 0 40 BDAB COC(=O)c1ccc(OC(C)C)c(N)c1 30769559 CXEMBXXFMPWKTJ-UHFFFAOYSA-N 209.245 1.843 0 40 BDAB in-vitro C[C@H]1Nc2ccccc2N1[C@@H](C)C(=O)O 616581057 KHCIKGFFZPFJTO-YUMQZZPRSA-N 206.245 1.738 0 40 BDAB C[C@H]1Cc2c(ncn2CCC(=O)O)C[C@H]1C 381603835 PAQZPFBLZQATRT-BDAKNGLRSA-N 222.288 1.729 0 40 BDAB CC(C)(C)OC(=O)c1cc(N)nn1C(F)F 685936051 CCPNHMDEFVHBFN-UHFFFAOYSA-N 233.218 1.816 0 40 BDAB CC(C)(C)n1nnnc1-c1ccncc1O 685937950 CPQUIDCQLVPYQI-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB CC(C)n1cc(N)c(C(=O)NCc2ccco2)n1 685936531 DFCNQCKTRAZBCX-UHFFFAOYSA-N 248.286 1.569 0 40 BDAB NS(=O)(=O)c1ccc(Cl)nc1Cl 47844035 SJBIXZKLHHLQIU-UHFFFAOYSA-N 227.072 1.036 0 40 BDAB in-vitro COCCCNC(=S)N1C[C@H](C)O[C@@H](C)C1 2766750 RVHOOLRJFVZYQP-UWVGGRQHSA-N 246.376 1.007 0 40 BDAB NCCCCc1c[nH]nc1C(F)(F)F 74183464 FZFGUTVVDXPADT-UHFFFAOYSA-N 207.199 1.710 0 40 BDAB Cc1nsc(N2CCN(C(C)C)CC2)n1 301378804 XTKYWNFMCWLLQG-UHFFFAOYSA-N 226.349 1.377 0 40 BDAB Cc1[nH]c(N)nc(=O)c1-c1ccc(Cl)cc1 17040387 DPSMTRQSPVOECD-UHFFFAOYSA-N 235.674 1.981 0 40 BDAB COCc1ccc(C(=O)NCc2ncc[nH]2)o1 19594476 BKSAXIUVIXTHFI-UHFFFAOYSA-N 235.243 1.079 0 40 BDAB CN(C)C(=O)c1ccc([C@@H]2CCCNC2)nc1 19686404 HDSHOILACZALKA-SNVBAGLBSA-N 233.315 1.250 0 40 BDAB COC(=O)c1cc(C(=O)OC)n(C(C)C)n1 204325769 PKIBDUJITQQPHT-UHFFFAOYSA-N 226.232 1.037 0 40 BDAB C[C@H](Sc1nccn1C1CC1)C(N)=O 14114775 HASQDXYFIRSNLH-LURJTMIESA-N 211.290 1.184 0 40 BDAB O=C(Cc1ccsc1)NCC(F)(F)F 42236869 BCJXGTSMSRZTLY-UHFFFAOYSA-N 223.219 1.969 0 40 BDAB O=c1[nH]cc(CCCc2ccccc2)c(=O)[nH]1 1748510 LGIHVRXVWKLIOP-UHFFFAOYSA-N 230.267 1.239 0 40 BDAB COc1ccc(CN2CC(=O)CCC2=O)cc1 1857794269 RAVDCMLJJFTJEI-UHFFFAOYSA-N 233.267 1.387 0 40 BDAB Fc1cccnc1O[C@@H]1CN2CCC1CC2 585654982 PLKYMRSCAIYBEU-LLVKDONJSA-N 222.263 1.694 0 40 BDAB O=c1cc(OC2CCC2)nc2ccccn12 585651253 BQBRHNAQWVRLLS-UHFFFAOYSA-N 216.240 1.626 0 40 BDAB O=C(O)c1ccc(=O)n(-c2ccccc2F)c1 43671785 OCUYDWJEADJYLB-UHFFFAOYSA-N 233.198 1.675 0 40 BDAB in-vitro CN(C(=O)/C=C\C(=O)O)c1ccccc1 100251512 DGYPFFQJGDMQMT-FPLPWBNLSA-N 205.213 1.290 0 40 BDAB CCn1cc(C(=O)CC(=O)C(F)F)cn1 100497200 HZDDEVRGMUMUEG-UHFFFAOYSA-N 216.187 1.310 0 40 BDAB CCCC=C(C(=O)OCC)C(=O)OCC 1713994 HMTIRFYNPBFXRM-UHFFFAOYSA-N 214.261 1.839 0 40 BDAB COc1ccc(Nc2nnns2)cc1 171880 YLUCTTSRQBMAAE-UHFFFAOYSA-N 208.246 1.685 0 40 BDAB S=C(Nc1ccccc1)Nc1nc[nH]n1 1722103 ANSFYDJXOQEFRL-UHFFFAOYSA-N 219.273 1.614 0 40 BDAB COc1ccccc1N1C(=O)CCCC1=O 3111309 VHWPCWSKXRFYEF-UHFFFAOYSA-N 219.240 1.739 0 40 BDAB Cc1ccc2c(c1)N(CCC(=O)O)C(=O)[C@H](C)O2 216581 RZRCGFNZSARKCN-VIFPVBQESA-N 249.266 1.584 0 40 BDAB O=C(NCc1ccccc1)c1cccnn1 4721914 GELLAQQUDZBHSE-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB Cc1n[nH]c2c1[C@H](c1ccccc1)N(C)C2=O 4908969 OJFAVYGZEXHHOF-LBPRGKRZSA-N 227.267 1.893 0 40 BDAB Nc1nc(SCC(=O)c2ccccc2)n[nH]1 6133186 GJICLVHZTJJNOM-UHFFFAOYSA-N 234.284 1.362 0 40 BDAB CCOC(=O)c1ccc(C(=O)OC)cc1 32202824 SGPZSOQUJLFTMQ-UHFFFAOYSA-N 208.213 1.650 0 40 BDAB CC(=O)Nc1cc(C)c(S(C)(=O)=O)c(C)c1 345631 FNADQPYLCBAKEU-UHFFFAOYSA-N 241.312 1.665 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)n2cc[n+](C)c2)C1 32628677 YNEFSKHVKXFIMW-QWRGUYRKSA-N 222.312 1.259 0 40 BDAB in-vitro CCCCc1noc(Cn2ccsc2=O)n1 71921878 KCOBFDGKHZDLAP-UHFFFAOYSA-N 239.300 1.684 0 40 BDAB CSCC[C@H](N)c1nc(C2CC2)no1 21811651 ZGPQOCFPXADGIM-ZETCQYMHSA-N 213.306 1.700 0 40 BDAB Cc1cccc(/N=c2/cc(C)[nH]c3ncnn23)c1 102874591 HJCDFXKANIHELR-ATVHPVEESA-N 239.282 1.907 0 40 BDAB O=c1ccc2cc(-n3cccn3)ccc2[nH]1 21987145 HFGKTRGWPPAWOL-UHFFFAOYSA-N 211.224 1.714 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)N1CCCC1 47029264 WUHHFZUWTRREKP-JTQLQIEISA-N 222.292 1.077 0 40 BDAB COc1ccc(-c2c[nH]c(=O)cn2)cc1 12357218 QYBHALGKRHKRPE-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB in-vitro Cc1ccc([C@@H](C)NC(=O)c2cnccn2)o1 23305560 VUBRYEQYEZCYSD-SECBINFHSA-N 231.255 1.869 0 40 BDAB Nc1nc2ncc(Br)cc2[nH]1 54405090 GORQWQZKRKREQI-UHFFFAOYSA-N 213.038 1.303 0 40 BDAB in-vitro Cc1nn(C)c2ncc(C(=O)NC3CC3)cc12 23735615 BVMMMHWJSJUUDA-UHFFFAOYSA-N 230.271 1.169 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)OCC)C1 35153105 DJOSOUCNZVECLR-VIFPVBQESA-N 229.276 1.418 0 40 BDAB Cc1ccccc1C(=O)NCCn1cccn1 28229081 AEGMAQYGKQRDPQ-UHFFFAOYSA-N 229.283 1.622 0 40 BDAB CCC(=O)N(C)Cc1ccc(C(=O)O)cc1 37863493 CSPGOAHJODTSGO-UHFFFAOYSA-N 221.256 1.753 0 40 BDAB COCCNCc1c[nH]nc1-c1cccs1 12774408 GXDFBUGNWXDDEX-UHFFFAOYSA-N 237.328 1.874 0 40 BDAB CC[C@H](CO)NC(=O)NCc1ccc(C)cc1 12781279 IRACKHMAETUGRG-GFCCVEGCSA-N 236.315 1.565 0 40 BDAB Cc1nc(NN)nc(C)c1Br 26459782 LCCRRIBWDLFHSR-UHFFFAOYSA-N 217.070 1.142 0 40 BDAB CNC(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1 66373882 NWWIDGWGYFGBID-SNVBAGLBSA-N 240.209 1.204 0 40 BDAB Cn1ccc(NC(=O)C[C@@H]2C=CCC2)n1 14899621 QIWNRBJZVPWNSF-SECBINFHSA-N 205.261 1.715 0 40 BDAB C[C@@H](NC(=O)Cn1cncn1)c1ccccc1 6932264 LNRQFWIFMYUWHB-SNVBAGLBSA-N 230.271 1.156 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCNC2)cc1 19410674 OPHMOYRPIPIIHP-SNVBAGLBSA-N 234.299 1.633 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CSCN2)c1C 19482428 IOQXZBGGGUEHQJ-NSHDSACASA-N 236.340 1.904 0 40 BDAB in-vitro Nc1cccc(-c2nnnn2C2CC2)c1 9220790 HXZYYHOPQNWLHT-UHFFFAOYSA-N 201.233 1.257 0 40 BDAB in-vitro CC(C)c1nsc(NCC(=O)O)n1 83650458 JUAWFQVLSONATH-UHFFFAOYSA-N 201.251 1.158 0 40 BDAB Cc1nnc2ccc(N[C@H](CO)CC(C)C)nn12 84297146 XHPYWJSJIJANSQ-JTQLQIEISA-N 249.318 1.252 0 40 BDAB NC(=O)c1cccc([C@@H]2CCCCN2)c1 75905575 MFJKBSLXWOAIAF-NSHDSACASA-N 204.273 1.600 0 40 BDAB COCCCn1ccc(N[C@H]2CCSC2)n1 97108558 NKRGHBMSBVGNJV-JTQLQIEISA-N 241.360 1.837 0 40 BDAB NC(=O)c1cnc(Cc2ccccc2)s1 84544503 LKCTVCBYCIUIDT-UHFFFAOYSA-N 218.281 1.833 0 40 BDAB O=Cc1ccc(Cl)cc1-n1cncn1 98210089 KEQBBMHQXVRVRP-UHFFFAOYSA-N 207.620 1.733 0 40 BDAB in-vitro COc1cc(OC)c(/C=C\C(=O)O)c(OC)c1 20233005 NCPKRIPFNFIXOK-PLNGDYQASA-N 238.239 1.810 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ccc(C(N)=O)cc2N)C1 35059336 GSEFFIIWVJHHNK-NXEZZACHSA-N 247.342 1.850 0 40 BDAB CC(C)n1cc(NCc2cnn(C)c2)cn1 61682816 BDMLEAYUPFTRRH-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB CC(C)Oc1ccc([C@@H]2CCC(=O)NC2=O)cc1 3185147 HNXUFSCYMGRISB-LBPRGKRZSA-N 247.294 1.994 0 40 BDAB c1cnc([C@H]2CCCN2c2cnccn2)cn1 72381620 AVPJLMTYAJIKJH-LLVKDONJSA-N 227.271 1.608 0 40 BDAB CC(C)C(=O)N1CCC[C@H](c2ccncn2)C1 72344668 OOSVBOMDQMTZRS-NSHDSACASA-N 233.315 1.839 0 40 BDAB N[C@H](C(=O)O)c1cc(Cl)c(O)c(Cl)c1 34417047 XNKWTOZWDSBIST-LURJTMIESA-N 236.054 1.783 0 40 BDAB Nc1ccccc1N1C(=O)[C@@H]2CCCN2C1=O 217338779 CCUQKLIDSNLHHZ-JTQLQIEISA-N 231.255 1.200 0 40 BDAB CCN(CC)CCCNC[C@@H](C)C(=O)OC 35133630 BVRODSRQGJBALS-LLVKDONJSA-N 230.352 1.117 0 40 BDAB C[C@H](N)c1ccc([C@@H]2CCS(=O)(=O)C2)cc1 75845449 RIHIEWFRXAHDPL-JOYOIKCWSA-N 239.340 1.608 0 40 BDAB COc1ccc(-n2cc(C=O)nn2)cc1 34402269 KQTUSCSEMYSWFX-UHFFFAOYSA-N 203.201 1.088 0 40 BDAB CC(C)OCCCN[C@H]1CCCC[C@H]1N 218857227 WEZFGFVFJDXANV-NEPJUHHUSA-N 214.353 1.661 0 40 BDAB CCCCn1cc(-c2nccc(=O)[nH]2)cn1 72226213 YYMXXKPFFBESMY-UHFFFAOYSA-N 218.260 1.434 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@H]2C1 84225106 XMNLSMUWYYKSRJ-QWRGUYRKSA-N 240.347 1.853 0 40 BDAB Nc1ncc2c(n1)CN(C1CCCCC1)C2=O 46088058 WBTSALKGHDWFBU-UHFFFAOYSA-N 232.287 1.347 0 40 BDAB CC(=O)Nc1ccc(O[C@H]2CCOC2)cc1 89980298 IOIQLNAQIIVWDK-LBPRGKRZSA-N 221.256 1.813 0 40 BDAB N[C@@H]1CCCN(Cc2cc(F)cc(F)c2)C1 84942901 VADJCKDRAUJNEF-GFCCVEGCSA-N 226.270 1.888 0 40 BDAB Cc1cc(O)c(N2C[C@@H](C(=O)O)CC2=O)cc1C 45953735 GSBHSGBVSWNDNT-VIFPVBQESA-N 249.266 1.447 0 40 BDAB O=C1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 47845128 DXLWDHDUFRJNJZ-TXEJJXNPSA-N 201.269 1.707 0 40 BDAB CC[n+]1cccc(-c2nn3cnnc3s2)c1 226774161 YQBWZPYGZDFSCJ-UHFFFAOYSA-N 232.292 1.160 0 40 BDAB CCn1cc([C@H]2CN(C3CCC3)CCO2)cn1 194837825 GVFMVKZDSLHQKI-CYBMUJFWSA-N 235.331 1.829 0 40 BDAB CCOC(=O)c1coc(N2CCCC2)n1 96529263 NVSRNHRCPZIVJY-UHFFFAOYSA-N 210.233 1.452 0 40 BDAB N[C@@H](c1ccc(F)cc1)c1n[nH]c(C2CC2)n1 95533324 BUBRZJZHHGMWCJ-JTQLQIEISA-N 232.262 1.869 0 40 BDAB FC(F)(F)c1ccc2c(n1)CCNC2 90557527 XTHCVKRDECVOHA-UHFFFAOYSA-N 202.179 1.746 0 40 BDAB O=C(O)c1cn(-c2cc3c(nn2)CCCC3)cn1 96517341 OJHBPWCQYYZQAO-UHFFFAOYSA-N 244.254 1.239 0 40 BDAB CC(C)C(=O)Nc1ccc2c(c1)c(O)nn2C 257173589 RLNSQIVRMUJUPT-UHFFFAOYSA-N 233.271 1.873 0 40 BDAB [O-][n+]1cccc2c1C[C@H]1CCCO[C@H]1O2 252492940 MYAAVYCRRUEWIH-KCJUWKMLSA-N 207.229 1.008 0 40 BDAB CC(C)c1csc2c1C(=O)N[S@@](=O)N2 257198051 RIZYYYGLAQPNIT-CQSZACIVSA-N 230.314 1.606 0 40 BDAB c1cc([C@@H]2CCCN2)ncc1CN1CCOCC1 257198140 UJQZCWYSXVQXIR-ZDUSSCGKSA-N 247.342 1.338 0 40 BDAB CC1=CN2C(C(C)C)=C(C(=O)O)N[C@H]2S1 352067577 DCGOWRCIGVYIHW-SNVBAGLBSA-N 226.301 1.736 0 40 BDAB COC(=O)c1cc(N)cc(F)c1Br 89157266 LBZFEFCDWYLWCF-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB CC(C)(C)N1[C@H](C(=O)O)C[C@H]2CCN1C2 396171595 MJCDGYKRSPPFAK-BDAKNGLRSA-N 212.293 1.181 0 40 BDAB COC(=O)C(=O)c1c(F)cccc1F 146751378 VPFJVSYSAAPUSX-UHFFFAOYSA-N 200.140 1.321 0 40 BDAB Cn1cccc1C(=O)CSc1nccn1C 35182527 KUHDEWJDNWNRJF-UHFFFAOYSA-N 235.312 1.734 0 40 BDAB NNc1ccc(NC(=O)C(F)(F)F)cc1 71790065 ZAUHAZJDTILUNH-UHFFFAOYSA-N 219.166 1.473 0 40 BDAB C[S@@](=O)CCNCc1cccc(Cl)c1 89493110 FQYPCWYTHXUQIZ-AWEZNQCLSA-N 231.748 1.808 0 40 BDAB CCC[C@H](NC(=O)c1occc1C)c1nnn[nH]1 95287747 LPHKDAHVPRUSKU-QMMMGPOBSA-N 249.274 1.372 0 40 BDAB C[C@H]1C[C@H](NCCc2ccccn2)[C@H](C)CN1C 36907786 LXSCDXAHRNDHAW-IPYPFGDCSA-N 247.386 1.942 0 40 BDAB CCC(CC)(CC)NCCN1C(=O)CCC1=O 95432195 QPPAJJAOLZNRCL-UHFFFAOYSA-N 240.347 1.694 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](N)[C@H]3C2)cn1 225582622 JIGUSZOSIJAUIY-AVGNSLFASA-N 245.326 1.199 0 40 BDAB CC(F)(F)C(=O)N[C@@H]1CSC1(C)C 306525456 QAJJTHOCPADSHK-RXMQYKEDSA-N 209.261 1.652 0 40 BDAB COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O 308715007 HSIGMURNNFKMSF-XGEHTFHBSA-N 212.245 1.296 0 40 BDAB Cc1n[nH]c(N(C)c2ccccc2)nc1=O 5154476 HUQKEYVKKIRFTQ-UHFFFAOYSA-N 216.244 1.241 0 40 BDAB CCn1ncc(N)c1-c1nnc2n1CCCC2 12399073 OMBAQIOFZAFCHU-UHFFFAOYSA-N 232.291 1.080 0 40 BDAB COC(=O)[C@H](N)c1ccc(OC)c(Cl)c1 19798622 PUVDZKSTEYEUPO-SECBINFHSA-N 229.663 1.521 0 40 BDAB CC(=O)c1cnn(-c2ccc(Cl)nn2)c1C 159607 ARRSEBFTQWEQEK-UHFFFAOYSA-N 236.662 1.827 0 40 BDAB COc1ncccc1CNC(=O)NC1CCCC1 31042135 JFKSJKIFCPVRJZ-UHFFFAOYSA-N 249.314 1.832 0 40 BDAB Cc1cc([C@H]2CCCN(C[C@@H]3CCOC3)C2)n[nH]1 89599035 SGJPJTTUMCQXNR-STQMWFEESA-N 249.358 1.934 0 40 BDAB CC(C)n1ccc(CN2C(=O)CCC2=O)n1 95397965 LRMORDIHWLILNP-UHFFFAOYSA-N 221.260 1.113 0 40 BDAB Oc1nc2ccccc2n1CC1OCCO1 953107676 GQFHSPPSMVECBQ-UHFFFAOYSA-N 220.228 1.115 0 40 BDAB Cc1ccccc1[C@H]1NCC[C@@H]1C(=O)O 4234472 LIARDSWUOXKMRC-WDEREUQCSA-N 205.257 1.730 0 40 BDAB Fc1ccc(-c2ncc3n2CCNC3)c(F)c1 26894596 HQXHFASRFRBDEK-UHFFFAOYSA-N 235.237 1.932 0 40 BDAB COC(=O)[C@H](N)Cc1cccc2ccccc12 70989449 OQJPYIXRWGSJOL-CYBMUJFWSA-N 229.279 1.883 0 40 BDAB CCOc1cccc2c1OC[C@H](C(=O)O)C2 20284462 HXLKJFYRNADSBA-SECBINFHSA-N 222.240 1.721 0 40 BDAB in-vitro O=C(NCc1ccc(F)cc1F)C1CC1 70250839 KPHSTTJEICJMMQ-UHFFFAOYSA-N 211.211 1.991 0 40 BDAB O=C(O)c1ccccc1C(=O)Nc1ncccn1 319732 WZPJLRNYHFVOJY-UHFFFAOYSA-N 243.222 1.427 0 40 BDAB COCC(=O)Nc1nnc(-c2ccccc2)s1 1356178 BARUXZUWFYMKFU-UHFFFAOYSA-N 249.295 1.790 0 40 BDAB Cc1nnn(NC(=O)c2ccccc2)c1C 1570046 NGEJGNHXPRUVKN-UHFFFAOYSA-N 216.244 1.279 0 40 BDAB C[C@]1(c2ccccc2)CCC(=O)NC1=O 1607611 MCJWXKGQUZKDIC-GFCCVEGCSA-N 203.241 1.381 0 40 BDAB O=c1ccc(=O)n(-c2ccc(Cl)cc2)[nH]1 1848218 DFLLJFPFHZXYSQ-UHFFFAOYSA-N 222.631 1.179 0 40 BDAB C[C@@H](CS(=O)(=O)O)C(=O)c1ccccc1 1848424 WDAFFHIMVRCWLL-QMMMGPOBSA-N 228.269 1.393 0 40 BDAB COc1ccc([C@H](N)C(=O)O)c(OC)c1C 3676901 FDURFYIHEXINLF-VIFPVBQESA-N 225.244 1.097 0 40 BDAB C[C@@]12CC(=O)N[C@@H]1N=C(c1ccccc1O)C2 4108649 QUGAYZSPDUEXDT-QWHCGFSZSA-N 230.267 1.437 0 40 BDAB CCCCN(CCCC)C(=N)NC(=N)N 4183468 DRFIDKXKHBUJDB-UHFFFAOYSA-N 213.329 1.306 0 40 BDAB Cc1n[nH]cc1CNC[C@@H](O)c1ccccc1 36901748 KVCSYGCEYTWUNU-CYBMUJFWSA-N 231.299 1.541 0 40 BDAB COC(=O)C[C@H](c1ccccc1)[C@H](C)N 4859907 MLCSAVAZPSLPIN-ONGXEEELSA-N 207.273 1.681 0 40 BDAB COC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12 339339 ADUMHEIICWQYJW-GXSJLCMTSA-N 249.291 1.429 0 40 BDAB C[C@@H](C(=O)O)N(C)Cc1ccc2c(c1)OCO2 33465909 TUOCYXSRFPUKGK-QMMMGPOBSA-N 237.255 1.320 0 40 BDAB C[C@H]1Cc2ccccc2N1c1ncnc(N)n1 20572567 AAYRCDLFFUPNTG-QMMMGPOBSA-N 227.271 1.537 0 40 BDAB CC(C)(C)OC(=O)c1cncc(CN)c1 21984986 RMLLKHGSNWXKGB-UHFFFAOYSA-N 208.261 1.496 0 40 BDAB CCC(=O)Nc1ccc(N[C@@H](CC)C(N)=O)cc1 71902507 UJHZFCKYHWHKKV-NSHDSACASA-N 249.314 1.711 0 40 BDAB CC(C)CNC(=S)NC(=O)c1ccccc1 2905794 BOLWMDUQTDDFRY-UHFFFAOYSA-N 236.340 1.947 0 40 BDAB Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1 47530227 JBSFCAAUAAJYIS-UHFFFAOYSA-N 245.238 1.401 0 40 BDAB CC[C@@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nnc[nH]1 106915974 RSPLRGITACONAA-XWLWVQCSSA-N 248.330 1.808 0 40 BDAB CCCCc1noc(C2CCNCC2)n1 57340769 QSKIZEWZYKSGLC-UHFFFAOYSA-N 209.293 1.879 0 40 BDAB CCC1(CC)C(=S)NC(=S)NC1=S 22205371 XSVFFAKRLDPDFQ-UHFFFAOYSA-N 232.399 1.925 0 40 BDAB Cn1cc(C(=O)N2CCCCCC2)cn1 27937962 HHBLTNYFVFTPBL-UHFFFAOYSA-N 207.277 1.436 0 40 BDAB O=C(NCC(F)(F)F)Nc1ncccn1 2292770 NKAPMRLUPGBPCH-UHFFFAOYSA-N 220.154 1.160 0 40 BDAB C/C=C/C(=O)OCC(=O)Nc1cccc(F)c1 3292237 LPFASMYCKDFIDE-DUXPYHPUSA-N 237.230 1.884 0 40 BDAB C[C@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 115841842 WZZGWPOKJCVJGU-JGVFFNPUSA-N 229.276 1.717 0 40 BDAB CC(C)=CC(=O)OCC(=O)NCc1ccccc1 3447012 ZQOVUIQZOCTSPI-UHFFFAOYSA-N 247.294 1.812 0 40 BDAB Cc1ccc(C(=O)C(=O)NC(C)C)cc1 12976057 KUCPXDMECMVAID-UHFFFAOYSA-N 205.257 1.702 0 40 BDAB C[S@](=O)c1nnc(C(F)(F)F)s1 38351032 XZYSURGMSJMTBJ-GFCCVEGCSA-N 216.209 1.294 0 40 BDAB Cc1c(C(=O)O)cnn1CC(F)(F)F 70707006 YYUGTNNLRIVITH-UHFFFAOYSA-N 208.139 1.452 0 40 BDAB CCCN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 8352282 GNBBBZREOKKODN-CABZTGNLSA-N 224.304 1.897 0 40 BDAB CCc1ccc(C(=O)NCCCCC(=O)O)o1 70198079 GCINMVYPLSXNJK-UHFFFAOYSA-N 239.271 1.827 0 40 BDAB CCn1cc(NCc2ccnn2C)cn1 20350995 OJDWAACGJBENTL-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB C=CC(=O)N1CCN(c2ccccc2)CC1 5137908 RHLXKNKGQYNPCQ-UHFFFAOYSA-N 216.284 1.521 0 40 BDAB CC[C@@H](C)C(=O)N[C@H]1CCSC1=O 5593230 KJDDFGYZJOTUJU-RQJHMYQMSA-N 201.291 1.181 0 40 BDAB CN1C(=O)O[C@](C)(c2ccccc2)[C@]1(C)O 4776599 ZXMCZXMDVUYGRY-NEPJUHHUSA-N 221.256 1.692 0 40 BDAB O=C(NC[C@H]1CCCO1)c1n[nH]c2ccccc12 5827760 WYPQXQSZNWGUDR-SECBINFHSA-N 245.282 1.472 0 40 BDAB O[C@H]1Cc2ccccc2[C@H]1NCc1ncc[nH]1 67694216 BCGUIZGPRXWFHQ-WCQYABFASA-N 229.283 1.158 0 40 BDAB COC(=O)c1ccc(N2CC[C@H](C)C[C@H]2C)nn1 81003583 JEJXXDWCYZHZLF-VHSXEESVSA-N 249.314 1.888 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)/C=C/c1ccccc1 19425705 WSBOYOYQOJYXMU-IDVQTMNDSA-N 245.278 1.775 0 40 BDAB CCNC(=O)N(C[C@@H]1CCOC1)C1CC1 84791010 FKLVRXWTELQBQQ-VIFPVBQESA-N 212.293 1.217 0 40 BDAB CCO[C@@H](C)C(=O)N[C@@H](C)COCC(C)C 84800548 ZLEIRGFUCLFILU-QWRGUYRKSA-N 231.336 1.589 0 40 BDAB COC(=O)C[C@@H](N)Cc1ccc(C)cc1C 74480851 HCPZELXMLOWVAI-LBPRGKRZSA-N 221.300 1.736 0 40 BDAB CC[C@H]1CCCCN1C(=O)c1ccc(=O)n(C)n1 28700161 MQFZZRUNNFVAMS-JTQLQIEISA-N 249.314 1.185 0 40 BDAB CCOC(=O)c1cc2cc(N)ccc2n1C 34546400 WPRKJQVJYKGTLF-UHFFFAOYSA-N 218.256 1.937 0 40 BDAB CCOc1ccccc1-c1noc(O)n1 37926825 ORZYBEYDOAQNIJ-UHFFFAOYSA-N 206.201 1.841 0 40 BDAB CCN(Cc1cccc(C)c1)C(=O)[C@H](C)N 37808646 KTIAKWMYKCKAAZ-NSHDSACASA-N 220.316 1.691 0 40 BDAB COc1cc(C(=O)O)ccc1OC1COC1 71791993 NYZOWXVJIGBQJA-UHFFFAOYSA-N 224.212 1.171 0 40 BDAB CO[C@H]1CCC(=O)N1C(=O)OC(C)(C)C 217461909 DTZCKGNCJSNKHK-QMMMGPOBSA-N 215.249 1.516 0 40 BDAB N[C@](Cc1ccccc1)(C(=O)O)C(F)(F)F 34586687 RDQOEQUFZYLLRT-SECBINFHSA-N 233.189 1.574 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccc(C)o1 185398837 IKXMFJJSLCWOGK-MRVPVSSYSA-N 226.228 1.696 0 40 BDAB CC(C)N1CCC[C@@H]1c1cc(CCO)[nH]n1 72381385 DUMIXPHNIFSMHB-GFCCVEGCSA-N 223.320 1.490 0 40 BDAB CC(C)CCC(=O)N1CC[S@](=O)C(C)(C)C1 79070899 SHKZJKRPQHEYBY-MRXNPFEDSA-N 245.388 1.792 0 40 BDAB COC(=O)C[C@@H](C)NCc1cccs1 35749241 UDWMYASFVDNWLR-MRVPVSSYSA-N 213.302 1.789 0 40 BDAB COc1cc([C@H](O)CNC(C)(C)C)ccc1O 77302682 WVGNWNYBARIPKQ-LLVKDONJSA-N 239.315 1.822 0 40 BDAB in-vitro CNCc1ccc2cc(OC)ccc2n1 34626690 XLSRULYGLWOXTA-UHFFFAOYSA-N 202.257 1.963 0 40 BDAB CC(C)(C)[C@@H](N)C(=O)Nc1cccnc1 77488017 CEQZQVWGCYVGFM-VIFPVBQESA-N 207.277 1.394 0 40 BDAB C[C@H]1CCC[C@@H](C)CN1C(=O)[C@@H]1COCCO1 76021968 HKOBVPPCBRPDFK-WOPDTQHZSA-N 241.331 1.439 0 40 BDAB CN(C)c1nc(C(F)(F)F)c(CO)s1 218731207 FSESNNADQLCZEF-UHFFFAOYSA-N 226.223 1.720 0 40 BDAB NCc1cn(Cc2ccc(F)cc2)cn1 71509269 OKUGMDKZRKPULV-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB COCCNc1ccc(N)cc1C(=O)NC1CC1 225457502 FXUIQKAUILIJDN-UHFFFAOYSA-N 249.314 1.219 0 40 BDAB CCOc1cccc(CNC(=O)COC)c1 48376777 ACVJIDPCLSJWPT-UHFFFAOYSA-N 223.272 1.348 0 40 BDAB O=C(O)c1nc(N2CCOCC2)sc1Cl 85396894 ANTLSCCVNLJRPU-UHFFFAOYSA-N 248.691 1.331 0 40 BDAB Cc1cc2nc(C(=O)O)cc(C3CC3)n2n1 41229538 DHALQDJRAPMSEG-UHFFFAOYSA-N 217.228 1.613 0 40 BDAB CCn1ccc([C@H](O)C2(CN)CCC2)n1 85396168 HAFPIVSFRAJPQH-JTQLQIEISA-N 209.293 1.065 0 40 BDAB O=C(O)c1ccn(-c2ccc(F)cc2)n1 20475890 OYGSDSZQKGMLJZ-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro C[C@@H]1CCCCN1C(=O)[C@@H]1CCCCCN1 80992940 MGYVWEJCZQKKAB-NEPJUHHUSA-N 224.348 1.920 0 40 BDAB CCc1ccc(Cn2ncccc2=O)cc1 195422113 WGIQXZNYMFKHJB-UHFFFAOYSA-N 214.268 1.854 0 40 BDAB CN1CC[C@H](Sc2cccc(CO)c2)C1=O 85537412 RLJPEYKWXVXCED-NSHDSACASA-N 237.324 1.502 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2O 148453773 XKTZALADSXGEHI-ILWJIGKKSA-N 227.304 1.624 0 40 BDAB CCn1ncc(CN(C)CCCCCN)c1C 96523837 IKNBTONUUOQQOR-UHFFFAOYSA-N 238.379 1.772 0 40 BDAB c1ccc(N2CCCN3CCC[C@@H]3C2)nc1 95395450 RYSWTDCBXVJIPD-GFCCVEGCSA-N 217.316 1.756 0 40 BDAB CCn1ccc(CN2CCC(CN)CC2)n1 96523640 OBCAGADGTSWOJM-UHFFFAOYSA-N 222.336 1.074 0 40 BDAB Cn1cc(-c2noc([C@H]3CCCNCC3)n2)cn1 95095444 MTLYSDXAFBVWDQ-VIFPVBQESA-N 247.302 1.327 0 40 BDAB CCN1Cc2cc(C(=O)OC)ccc2OCC1=O 96530209 LCNZQWUCNHNEPN-UHFFFAOYSA-N 249.266 1.214 0 40 BDAB COC[C@@H](C)C(=O)Nc1cc(C)ns1 96480701 WQYFXCFFMKTCLS-ZCFIWIBFSA-N 214.290 1.673 0 40 BDAB CCOC(=O)n1[nH]c(=O)c2cc(Cl)ccc21 95757659 OJSWBXRXQATKBH-UHFFFAOYSA-N 240.646 1.988 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CC[S@](=N)(=O)C1 725242417 BCQMKZBTTPTZGQ-PWJLMRLQSA-N 248.348 1.672 0 40 BDAB CC[C@@H]1CN(C(=O)NCc2ccco2)CCO1 44917343 XXKPIQIPRMIOQT-SNVBAGLBSA-N 238.287 1.600 0 40 BDAB CCOC(=O)[C@@](C)(O)c1cccs1 95611824 KNFRQSABIJXJLP-VIFPVBQESA-N 200.259 1.519 0 40 BDAB O=c1cc(-c2ccccc2)nc2n1CCN2 100101064 RNSMNGPQOSPGEX-UHFFFAOYSA-N 213.240 1.336 0 40 BDAB Cc1nsc(C(=O)N2CCCCC2)n1 101323877 QNRZEXBSJCYPQN-UHFFFAOYSA-N 211.290 1.473 0 40 BDAB CC(C)N1CCC(NC(=S)NC2CC2)CC1 16972626 LMUKXCFXYWFCPA-UHFFFAOYSA-N 241.404 1.486 0 40 BDAB CCn1cc(CN(C)C(=O)C(C)C)cn1 28222096 QHAVXBJFWMSOHN-UHFFFAOYSA-N 209.293 1.517 0 40 BDAB OC[C@H]1C=C[C@@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)C1 101680750 DGWQWHUEIMUYJP-QSLWVIQJSA-N 219.328 1.725 0 40 BDAB CC(C)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 1710262 JLLDUMMFTKVTLS-NKWVEPMBSA-N 203.307 1.537 0 40 BDAB in-vitro CCCc1n[nH]c(S[C@H](C)C(=O)OC)n1 31794967 YGVMQZKYENFSKA-ZCFIWIBFSA-N 229.305 1.411 0 40 BDAB CC(C)CCCCNC1CS(=O)(=O)C1 379594559 CTZOEPCEVKQKTJ-UHFFFAOYSA-N 219.350 1.199 0 40 BDAB CCC(=O)NCc1cc(OC)ccc1OC 26394944 GAECDHLTTHGJLG-UHFFFAOYSA-N 223.272 1.730 0 40 BDAB CC(C)[C@H]1SCC(=O)N1c1nncs1 5733251 YHVYTSNPRPVROB-SSDOTTSWSA-N 229.330 1.600 0 40 BDAB NNc1nc(C(=O)O)c(-c2ccccc2)s1 5902278 FVWOPPGRVHBKNK-UHFFFAOYSA-N 235.268 1.794 0 40 BDAB Cc1cc(C)c(/C=C2\NC(=S)NC2=O)c(C)c1 12341327 ONWABNJYXGXMOX-WDZFZDKYSA-N 246.335 1.957 0 40 BDAB COc1ccc(C(=O)N[C@H]2CCCC[C@H]2O)cc1 16216324 DTCXRZSZRPDNEY-QWHCGFSZSA-N 249.310 1.729 0 40 BDAB NC(=S)c1cccc(CN2CCOCC2)c1 19479950 CVNHKEJPOQSQQU-UHFFFAOYSA-N 236.340 1.153 0 40 BDAB O=C(O)CCCNC(=O)C1[C@H]2CCC[C@@H]12 164434049 IYWZIRNWNVCCTK-JWHQNHQBSA-N 211.261 1.014 0 40 BDAB CCS(=O)(=O)N[C@@H](C)c1ccc(OC)cc1 14220768 KWZLWIYKFTXDQH-VIFPVBQESA-N 243.328 1.696 0 40 BDAB CCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 70039 MFDLMRJXIOIXQS-NSHDSACASA-N 246.310 1.484 0 40 BDAB Cc1nnc2n1-c1ccccc1-n1c(C)nnc1-2 1628910 RMWKZMYTLZKGLY-UHFFFAOYSA-N 238.254 1.445 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1 85424 LUQFCOKRPYVJGV-QMMMGPOBSA-N 207.229 1.198 0 40 BDAB O=C(O)c1cnc(Br)c(O)c1 40165649 JGJIXEBLVBJNLJ-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB in-vitro COC(=O)/C=C1\Nc2cc(C)ccc2OC1=O 100120290 BQNDINDPXYNXTK-TWGQIWQCSA-N 233.223 1.383 0 40 BDAB COCCNC(=O)N(C)[C@H]1CCC[C@H]1SC 83855584 VYLMSCGQSIGOQZ-VHSXEESVSA-N 246.376 1.558 0 40 BDAB O=C(CCC(F)(F)F)Nc1ccon1 183704760 OXGFGKZVUFMIES-UHFFFAOYSA-N 208.139 1.956 0 40 BDAB COc1cccc(N[C@H]2CCS(=O)(=O)C2)c1 3865860 JFLZBMRVAZSBIJ-JTQLQIEISA-N 241.312 1.294 0 40 BDAB CN(C)C1=CC(=S)N[C@H]2CCCC[C@@H]12 6371906 ZPACZLNBULURFU-BDAKNGLRSA-N 210.346 1.921 0 40 BDAB Cc1nc(CC(=O)NC(C)C)sc1C(=O)O 7951881 FWDQMPJNVCLOKR-UHFFFAOYSA-N 242.300 1.217 0 40 BDAB Cc1cccc([C@H](N)c2nccn2C)c1 11735120 DZUHZLGWRQAXQE-NSHDSACASA-N 201.273 1.777 0 40 BDAB in-vitro COc1cc(S(=O)(=O)NC2CC2)ccc1F 8479139 XSQCRSAWUGEZNL-UHFFFAOYSA-N 245.275 1.275 0 40 BDAB COc1cc(N2CCCC2)c(C=O)cc1C=O 8701908 CMCPTOAXVSNBBW-UHFFFAOYSA-N 233.267 1.920 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](CN)C2 100076789 SAVSSVCNGHKMNC-AXFHLTTASA-N 240.347 1.981 0 40 BDAB C[C@@H](CC(=O)O)S(=O)(=O)c1ccc(F)cc1 11968210 VKSJLNGCOQANCQ-ZETCQYMHSA-N 246.259 1.463 0 40 BDAB in-vitro CC(C)c1ncc2c(n1)C[C@@H]1CC[C@@H]2N1 100228638 KZJGCZHUEZWMEL-WPRPVWTQSA-N 203.289 1.949 0 40 BDAB NCc1cc(OC2CCOCC2)ccn1 51522171 RRYRDDOEHJPFID-UHFFFAOYSA-N 208.261 1.098 0 40 BDAB Cc1cc(C)cc(NC(=O)c2c[nH]nc2N)c1 26475629 PIZSGVGNOUPMLD-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB Cc1ccc(Cl)cc1N1C=NNC(=O)C1 59606979 URXSRBOGTTYCDS-UHFFFAOYSA-N 223.663 1.528 0 40 BDAB c1ccc(OCCO[C@@H]2CCNC2)cc1 42775883 BPGICBLCBBOZHF-GFCCVEGCSA-N 207.273 1.444 0 40 BDAB COc1ccc(-c2nc(=O)cc(O)[nH]2)cc1 34494088 OMQCIMRXTOGWRU-UHFFFAOYSA-N 218.212 1.151 0 40 BDAB COc1cccc(CC(=O)O)c1Cl 106878788 OOIUAGQNFAVELA-UHFFFAOYSA-N 200.621 1.976 0 40 BDAB COCCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 106903593 JFMOOWPVGHNOCH-GARJFASQSA-N 249.376 1.377 0 40 BDAB Cc1cc(CS(=O)(=O)c2ccccc2)no1 43849733 OMHKMHDMXHEOLO-UHFFFAOYSA-N 237.280 1.957 0 40 BDAB CN1C(=O)CC[C@@H](N)[C@H]1c1cccs1 62211249 YDYGHSWEGVRINQ-XCBNKYQSSA-N 210.302 1.369 0 40 BDAB in-vitro NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1 3525256 IBURLTNXXPYUTH-UHFFFAOYSA-N 248.065 1.636 0 40 BDAB CCOC(=O)C[S@](=O)c1ccc(C)cc1 39386344 HMJPGZAQKXEQCN-OAHLLOKOSA-N 226.297 1.666 0 40 BDAB COc1cc(CCc2cc(N)[nH]n2)cc(OC)c1 39947593 QKEFSZDRDPDTTE-UHFFFAOYSA-N 247.298 1.794 0 40 BDAB CNC(=O)N1CC[C@H](Nc2ccccc2)C1 65575483 CWWYIAMIIBYYPK-NSHDSACASA-N 219.288 1.512 0 40 BDAB Cn1cccc1C(=O)NCc1ccco1 65612726 UKLHPFPJFCASSC-UHFFFAOYSA-N 204.229 1.548 0 40 BDAB CN1CCO[C@@H](CNC/C=C/c2ccccc2)C1 69384205 JNMSFESNXSOUHX-PXTSUWAFSA-N 246.354 1.620 0 40 BDAB COc1cccc([C@@H](CN)N2CCOCC2)c1 19796126 KAKBHBNFLTVSIQ-CYBMUJFWSA-N 236.315 1.027 0 40 BDAB Cc1ccc(C)n1CCCN1CCOCC1 19797621 XREZDJCDHLTOMJ-UHFFFAOYSA-N 222.332 1.827 0 40 BDAB CCN1C(=O)N/C(=C/c2ccc(C)cc2)C1=O 409242115 MCKQWCUXAMYLAP-DHZHZOJOSA-N 230.267 1.908 0 40 BDAB CC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1 95444095 JMPFGYHPOJUCDQ-GZMMTYOYSA-N 245.344 1.197 0 40 BDAB CS(=O)(=O)N[C@@H]1C[C@@H]1c1ccc(Cl)cc1 98009539 BALGBIZLGPEVGV-NXEZZACHSA-N 245.731 1.745 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@@H](CO)C1(C)C 409434262 VXZNNGBIAHNNHH-VIFPVBQESA-N 245.319 1.393 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@H](c2ccccc2)C1 60253066 PMMZWYVFJMPBLQ-GHMZBOCLSA-N 205.257 1.416 0 40 BDAB CC(C)NC(=O)c1cc(C(F)(F)F)nn1C 32611036 LAWTWZBLQOHELN-UHFFFAOYSA-N 235.209 1.577 0 40 BDAB CCN(CC)c1ncnc(N2CCCC2)c1C=O 217692569 ISTASZDNQQYOBF-UHFFFAOYSA-N 248.330 1.736 0 40 BDAB COC(=O)[C@@]12CC[C@H]([C@@H]1C(=O)O)C2(C)C 218261959 ISPPJDNULGQNAE-OPVBNTEQSA-N 212.245 1.296 0 40 BDAB S=C(NCc1ccco1)Nc1ncccn1 71777765 QCHIARILETWACQ-UHFFFAOYSA-N 234.284 1.556 0 40 BDAB C[C@H](OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C 33763892 PPDIUNOGUIAFLV-DTWKUNHWSA-N 231.336 1.859 0 40 BDAB CC(C)N(C(=O)OC(C)(C)C)[C@H]1CCNC1 79437630 ZHPPISBEWBMXCD-JTQLQIEISA-N 228.336 1.994 0 40 BDAB Nc1ccc(-n2cnnc2)c(Br)c1 70461682 DNUZVLKVMXJSBA-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB O=S(=O)(CC[C@@H]1CCCO1)C[C@H]1CCCO1 188827717 GGULAGDILAWPSW-WDEREUQCSA-N 248.344 1.149 0 40 BDAB COC(=O)Cc1ccc2nc(C)c(C)nc2c1 217765506 IQUOLPIXLKXGON-UHFFFAOYSA-N 230.267 1.962 0 40 BDAB COC(=O)c1c(F)ccc(OC)c1F 75914915 SOKSSIXTTJVYDM-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB CCOC(=O)c1conc1[C@@H](O)c1ccccc1 503900287 YQVHONBSVNCWQC-LBPRGKRZSA-N 247.250 1.933 0 40 BDAB CC(=O)c1ccc([C@H]2CNC(=O)C2)cc1C 199776859 TWDNIQNAWTXJKE-LLVKDONJSA-N 217.268 1.801 0 40 BDAB CN1CCC[C@H](C(=O)NCc2ccccn2)C1 82308277 IZSRBHYFXFOCTB-NSHDSACASA-N 233.315 1.040 0 40 BDAB CC(=O)c1ccc(O)c2[nH]c(=O)sc12 45235849 ISRVZIVXPKWOSM-UHFFFAOYSA-N 209.226 1.498 0 40 BDAB C[C@]1(CNC(=O)[C@]2(C)CCNC2)CCCS1 87796594 RLPSCSJJMHGOPP-VXGBXAGGSA-N 242.388 1.388 0 40 BDAB C[Si](C)(N)c1c(F)c(F)c(F)c(F)c1F 195782084 HFZOKRDZQKIDGD-UHFFFAOYSA-N 241.235 1.753 0 40 BDAB O=C([C@H]1C[C@H]1c1cccnc1)N1CCCO1 195566766 VGJAUOABXLMSSJ-QWRGUYRKSA-N 218.256 1.349 0 40 BDAB CCOc1ccc(C2=NNC(=O)[C@@H]3C[C@@H]23)cc1 145012729 VSPSLGHKWOMPGK-GHMZBOCLSA-N 230.267 1.555 0 40 BDAB Cc1nc(C)c(C)c(N2CC[C@@H](C(=O)O)C2)n1 96516902 SRYWTTTVOULGIQ-SNVBAGLBSA-N 235.287 1.313 0 40 BDAB BrC1=NO[C@H](CN2CCCCC2)C1 95098363 VTUGSDCDGNRCPA-QMMMGPOBSA-N 247.136 1.970 0 40 BDAB NNc1nccnc1N1CCCCCC1 96530658 LRTNIPGEDVYDPD-UHFFFAOYSA-N 207.281 1.143 0 40 BDAB C[C@H]1CC[C@@H](C(=O)Nc2ccncc2F)O1 95979530 CMKZUXXGZDDFDG-XVKPBYJWSA-N 224.235 1.727 0 40 BDAB OC[C@@]12CCN(Cc3ccccc3)C[C@@H]1C2 252497349 QEQDGRHQLCINHT-KBPBESRZSA-N 217.312 1.891 0 40 BDAB COC(=O)C[C@H](c1ccccc1)[C@@H](C)N 4859909 MLCSAVAZPSLPIN-KOLCDFICSA-N 207.273 1.681 0 40 BDAB C[C@H](SC(F)(F)F)C(=O)Nc1cn[nH]c1 30869894 ZNMMLACKLSZERL-BYPYZUCNSA-N 239.222 1.990 0 40 BDAB CC(C)(C)[C@@H](O)C[C@@H](CO)NCc1ccco1 283840554 FNHHTAVDDHQMHA-JQWIXIFHSA-N 241.331 1.527 0 40 BDAB C[C@H](NCc1noc(C2CC2)n1)[C@H]1CCOC1 97096455 UZLLZSAGLDWAPH-WPRPVWTQSA-N 237.303 1.462 0 40 BDAB CCc1nnc(CN(C)CCc2ccncc2)o1 97051070 UTUWGHBUJZFBPH-UHFFFAOYSA-N 246.314 1.702 0 40 BDAB CC(C)(C)OC(=O)NC1CN(c2cccnc2)C1 1888882142 HWDVJOFJHIMPRN-UHFFFAOYSA-N 249.314 1.795 0 40 BDAB N=C(N)N1CCN(C/C=C/c2ccccc2)CC1 6095615 KSSXEGOOTUHNCU-QPJJXVBHSA-N 244.342 1.211 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)Nc1cccc(C)c1 18174032 GEEQTMLQWGZUHS-SNVBAGLBSA-N 249.314 1.641 0 40 BDAB O=C(O)/C=C(/CC(=O)O)c1ccc(O)cc1 5662597 VOWYJJSQRYBVGK-YVMONPNESA-N 222.196 1.335 0 40 BDAB O=C1OCC/C1=C1\Nc2ccccc2NC1=O 5647307 OMVLKWMHXHNOKC-JXMROGBWSA-N 230.223 1.252 0 40 BDAB CCOP(=O)(OCC)[C@@H]1CCC(=O)O1 5838998 JLKQFPRFKDVHPK-MRVPVSSYSA-N 222.177 1.916 0 40 BDAB Cc1cc2ncc(NC(=O)NC(C)(C)C)cn2n1 206739417 MMZAUAIYGQYZPC-UHFFFAOYSA-N 247.302 1.958 0 40 BDAB COc1ccc(CN2CCC[C@H](O)C2)cn1 267194759 IDDHSUNUAPQXAE-NSHDSACASA-N 222.288 1.047 0 40 BDAB CC(=O)COc1ccc(C(C)=O)c(O)c1 157805 JJZDDYBRGYQZRR-UHFFFAOYSA-N 208.213 1.563 0 40 BDAB N=C(N)SCc1cn2ccccc2n1 4032123 DGQVXHAWNLXTKQ-UHFFFAOYSA-N 206.274 1.461 0 40 BDAB C[C@H]1CCC[C@@H](C)[C@@H]1NCC(=O)N(C)C 238852466 GFKOSIOKDFJDIZ-IAZYJMLFSA-N 212.337 1.489 0 40 BDAB COc1cccc(C(=O)NC(C)C)c1O 19837100 JUUXJCJLELXHIV-UHFFFAOYSA-N 209.245 1.539 0 40 BDAB O=C(NCC1CC1)c1n[nH]c(=O)c2ccccc12 29870570 KQAZJVMSDOHBPF-UHFFFAOYSA-N 243.266 1.063 0 40 BDAB OC1(c2ccccc2)C[C@@H]2CC[C@H](C1)N2 38343382 ROZUZZWOTMMUTR-FUNVUKJBSA-N 203.285 1.789 0 40 BDAB in-vitro Cc1cc(O[C@H]2COC[C@@H]2N)nc2ccccc12 585651612 FSYPPZOSCOBFQG-AAEUAGOBSA-N 244.294 1.648 0 40 BDAB Cc1cc(O[C@@H]2COC[C@@H]2N)nc2ccccc12 585651616 FSYPPZOSCOBFQG-WCQYABFASA-N 244.294 1.648 0 40 BDAB O=C(Nc1nnc(S)s1)C1CC1 6021875 DSMJEMBIHKDTDJ-UHFFFAOYSA-N 201.276 1.175 0 40 BDAB C[C@H](N)c1nc(Cc2ccccc2)no1 21813803 TXLVGLOXMNZBCL-QMMMGPOBSA-N 203.245 1.680 0 40 BDAB in-vitro CCCN1CCN(C(=O)c2ccoc2C)CC1 32819083 ZZRRYSOSUHVTKQ-UHFFFAOYSA-N 236.315 1.756 0 40 BDAB CCC(=O)N1CCN(Cc2ccncc2)CC1 40462164 VHPRSXMFNZQIJU-UHFFFAOYSA-N 233.315 1.136 0 40 BDAB CCN1CCC[C@H]1CNC(=O)C1CCC1 40025516 JTVJSYMCSVCWGL-NSHDSACASA-N 210.321 1.387 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1cccnc1 40487840 OSXXFHXDRURKTB-LBPRGKRZSA-N 233.315 1.296 0 40 BDAB Cc1cc(C(=O)NCC(F)(F)F)on1 40472949 JRUCPRJJJYEZDR-UHFFFAOYSA-N 208.139 1.275 0 40 BDAB O=C(Nc1ccncc1)OC[C@H]1CCCO1 40440 KHCWNUOCKNXDIM-SNVBAGLBSA-N 222.244 1.809 0 40 BDAB CC1(C)C(N)=[N+]([O-])[C@@H](c2ccccc2)N1O 158377 RZSCVUDLXDGXGQ-SECBINFHSA-N 221.260 1.036 0 40 BDAB CCNC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 1430732 MRILMGAHRZCJRD-NWDGAFQWSA-N 225.288 1.244 0 40 BDAB CC(=O)O[C@H](C)C(=O)Nc1ccccc1 1871148 LDMCNEBDRSMUHG-MRVPVSSYSA-N 207.229 1.577 0 40 BDAB CS(=O)(=O)Nc1ccc(Cl)cn1 3085728 UYWNSXYJFBGRLA-UHFFFAOYSA-N 206.654 1.107 0 40 BDAB COCCNC(=S)Nc1cccc(C)n1 7143370 JEXRCPAXMHBNQA-UHFFFAOYSA-N 225.317 1.323 0 40 BDAB CN(C)c1ccc(C(=O)NC(C)(C)C)cn1 32335815 YGBAROYJVRIFSZ-UHFFFAOYSA-N 221.304 1.676 0 40 BDAB CC(C)(C)c1nnc(NS(C)(=O)=O)s1 378597 NCBLCJQKVIJEEZ-UHFFFAOYSA-N 235.334 1.207 0 40 BDAB Clc1ccc(OCC2CCOCC2)nn1 52153903 MEAZNSVMLGLFFE-UHFFFAOYSA-N 228.679 1.935 0 40 BDAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1CC1 32819622 GLKDAWQTEFAUTM-CQSZACIVSA-N 244.338 1.787 0 40 BDAB CCCCOC(=O)[C@@H](N)Cc1ccccc1 57418907 VSFDFIPJWOBYLZ-LBPRGKRZSA-N 221.300 1.900 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)c1cnccn1 32907035 DNMTZGJXEJPKFE-QMMMGPOBSA-N 205.261 1.347 0 40 BDAB CCCN1C(=O)N[C@]2(O)C(=O)c3ccccc3[C@H]12 506337 OGSCCHLAARGDSZ-GXFFZTMASA-N 246.266 1.048 0 40 BDAB CCCNS(=O)(=O)c1cc(C)cc(C)c1 41634557 LNEMAGYCZOTWRN-UHFFFAOYSA-N 227.329 1.992 0 40 BDAB Cc1c(CN(C)C)nn(-c2ccccn2)c1N 26512265 KGALTZYANIEWSU-UHFFFAOYSA-N 231.303 1.220 0 40 BDAB Fc1ccc(CNCCn2cccn2)c(F)c1 42351818 QUVPISSBSXYPPF-UHFFFAOYSA-N 237.253 1.951 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)CC(F)(F)F 42502521 FTPSETDARMZAJC-ZETCQYMHSA-N 235.209 1.340 0 40 BDAB N[C@H]1CCN(c2ccc(Cl)cc2)C1=O 34543196 ALMOVYPHTUAJRX-VIFPVBQESA-N 210.664 1.404 0 40 BDAB in-vitro Cc1ccsc1CNC(=O)C1=COCCO1 25717185 FRJQECWJDQZRBK-UHFFFAOYSA-N 239.296 1.561 0 40 BDAB O=C(O)c1csc(NC(=O)c2ccccn2)n1 26423453 BIUUYPCBHJBWJB-UHFFFAOYSA-N 249.251 1.489 0 40 BDAB C[C@H](C(=O)NC1CCCC1)N1CCSCC1 47988418 WDXUCDUNNVYCDI-SNVBAGLBSA-N 242.388 1.483 0 40 BDAB N=C(N)NC[C@H]1CCCN(Cc2ccccc2)C1 58366275 TZZNVHODCXROLL-CYBMUJFWSA-N 246.358 1.382 0 40 BDAB O=C(Nc1ccc(F)cc1F)[C@H]1CCNC1 62112390 TUIFDFVGEPBQRT-ZETCQYMHSA-N 226.226 1.513 0 40 BDAB CNC(=O)NC(=O)CSc1ccccc1F 3473422 QHWQCGYPSAGJPA-UHFFFAOYSA-N 242.275 1.373 0 40 BDAB COC(=O)c1cccnc1N1CCCC1 12928389 ZZUXZDHZFPFPRZ-UHFFFAOYSA-N 206.245 1.468 0 40 BDAB Cc1cc(C)cc(C(=O)NCC(=O)N2CCC2)c1 13021113 GHQYGXGSBNYIBI-UHFFFAOYSA-N 246.310 1.266 0 40 BDAB C[C@@H](N)[C@@H]1CCCN(C(=O)CC(F)(F)F)C1 69725026 CCJYTKVPKZHXNW-HTQZYQBOSA-N 238.253 1.525 0 40 BDAB CC[C@@H](C)[C@]1(CC)C(=O)NC(=O)N=C1N 13787635 QLKBWHMZCWBCBD-LDWIPMOCSA-N 211.265 1.036 0 40 BDAB CN(CCCO)C[C@H]1COc2ccccc2O1 67127051 RPJSQVJBPKOGGZ-NSHDSACASA-N 237.299 1.141 0 40 BDAB C[C@@H]1CN(Cc2ccccc2N)C[C@@H](C)O1 19281668 IAWJSQBDZXHNLE-GHMZBOCLSA-N 220.316 1.878 0 40 BDAB in-vitro O=C(O)[C@H]1CCNC[C@@H]1c1ccccc1 82930136 IUQCREJDCUZOJB-WDEREUQCSA-N 205.257 1.464 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CSCN2)cc1C 19473211 GNSYAICODWDDRV-NSHDSACASA-N 236.340 1.904 0 40 BDAB in-vitro COc1ccc2nc(-c3nonc3N)sc2c1 93412795 JVGCLPWHIXPFLH-UHFFFAOYSA-N 248.267 1.937 0 40 BDAB c1nc(SC[C@@H]2CCCO2)c2[nH]cnc2n1 71910979 NKQHNYKCFGQPJI-ZETCQYMHSA-N 236.300 1.624 0 40 BDAB C[C@@H](C(=O)N1CCCC1)N1CCCCC1=O 75445248 CFFKKAGYLVSGQG-JTQLQIEISA-N 224.304 1.010 0 40 BDAB C[C@@H](O)CCNC(=O)Nc1ccc(F)cc1F 75496569 WMDQXPFCUTUQGL-SSDOTTSWSA-N 244.241 1.857 0 40 BDAB CC(C)c1cc(N2CCNC(=O)C[C@H]2C)ncn1 71890896 ZKYAPOQDEQTKFZ-SNVBAGLBSA-N 248.330 1.315 0 40 BDAB CNc1ccc(F)c(S(C)(=O)=O)c1 75926626 WONMCLDDRXKEAS-UHFFFAOYSA-N 203.238 1.271 0 40 BDAB OCC1(Nc2ccc3nccnc3n2)CCCC1 94432557 PFWIGFBIPJJMIL-UHFFFAOYSA-N 244.298 1.742 0 40 BDAB Cc1nn(C)c(C(F)(F)F)c1C(=O)O 72295225 GOHHCEGCQPODCB-UHFFFAOYSA-N 208.139 1.446 0 40 BDAB in-vitro Cc1cc(C(=O)N[C@](C)(C(=O)O)C(C)C)on1 97036347 GUJXOYOPAQJGPI-NSHDSACASA-N 240.259 1.212 0 40 BDAB Cc1n[nH]c(C)c1CNCCNc1ncccn1 97160034 UEBRQHRRMGIBCM-UHFFFAOYSA-N 246.318 1.018 0 40 BDAB OCCN[C@H]1CSCCc2ccccc21 95419458 JCSAEKCMOQQYNG-LBPRGKRZSA-N 223.341 1.599 0 40 BDAB O[C@H]1CCN(Cc2cc(F)cc(F)c2)C1 84933963 UWJRHOVEHFPPTE-NSHDSACASA-N 213.227 1.531 0 40 BDAB Cc1nn(C)cc1-c1csc(CCCO)n1 95962222 LDYMDDQNTIINEU-UHFFFAOYSA-N 237.328 1.777 0 40 BDAB C1CC2(CCN1)C[C@@H](OCC1CC1)CO2 66346541 CNCCLEISDPQKCF-LLVKDONJSA-N 211.305 1.324 0 40 BDAB CNc1ncc(CNCc2ccc(F)cc2)cn1 62717459 QRKGJASVMQHMTR-UHFFFAOYSA-N 246.289 1.947 0 40 BDAB COC(=O)[C@H](C)CNCc1ccc(OC)cc1 35133570 XAVASGPMJVJXIT-SNVBAGLBSA-N 237.299 1.594 0 40 BDAB COC(=O)c1ccc2c(c1)OCC[C@]21CCN1 306145511 HGIMZXDCWJMDFL-CYBMUJFWSA-N 233.267 1.444 0 40 BDAB CN(C)C(=S)Nc1ccc2ncnc(O)c2c1 408999429 KZDWKWFOMZISDN-UHFFFAOYSA-N 248.311 1.594 0 40 BDAB Cc1ccc(C)n1NC(=O)c1cccnc1 37637189 WLIWHORMGYKSMH-UHFFFAOYSA-N 215.256 1.884 0 40 BDAB Cc1cccc(N2C[C@H](C(N)=O)CC2=O)c1C 33434220 PXJZMJGVAHBNHN-SNVBAGLBSA-N 232.283 1.142 0 40 BDAB N[C@@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccco1 72228135 ZITVDBMCNCLZAD-STQMWFEESA-N 242.278 1.690 0 40 BDAB COC(=O)CCCSc1nc(C)cc(=O)[nH]1 37286988 YXGWOOWKPNFFJN-UHFFFAOYSA-N 242.300 1.124 0 40 BDAB CC(C)(C)OC(=O)N1CC(CC(=N)N)C1 1535989244 HVMJNHBQHOPOBB-UHFFFAOYSA-N 213.281 1.179 0 40 BDAB CC[C@@H](N)c1ccc(N2CCN(CC)CC2)nc1 72225554 GGUOOVJEERFBPA-CYBMUJFWSA-N 248.374 1.633 0 40 BDAB CCOc1ccc(NC(=O)c2cc(N)n[nH]2)cc1 72338324 ZVEIEJPAPJCMPI-UHFFFAOYSA-N 246.270 1.643 0 40 BDAB C[C@H](N)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208854 CABIRYRCSXLJTD-XHNCKOQMSA-N 232.299 1.681 0 40 BDAB CCOc1ccc2c(c1)OC(=O)C[C@@H]2C(=O)O 72243021 QMCFXTKLQZEKIP-VIFPVBQESA-N 236.223 1.563 0 40 BDAB CCOC(=O)C1CCN(C(=O)OC)CC1 35175206 TWULIESUCDGNSQ-UHFFFAOYSA-N 215.249 1.028 0 40 BDAB O[C@H]1CCCN(c2nccnc2Cl)C1 43537725 OGTKWYQKRROHGN-ZETCQYMHSA-N 213.668 1.091 0 40 BDAB Cc1cnc(N2CCN[C@@H](C)C2)nc1Cl 72203413 JHEURMRMMBAQQM-QMMMGPOBSA-N 226.711 1.237 0 40 BDAB CNc1ncc(C(=O)O)c(C(F)(F)F)n1 43558065 RRSCRDMUQYXERV-UHFFFAOYSA-N 221.138 1.235 0 40 BDAB Cc1nc(CNc2ncnc3[nH]ncc23)cs1 41121133 HKECNGNJQJEXTD-UHFFFAOYSA-N 246.299 1.730 0 40 BDAB CC(=O)c1ccc([C@H]2CCNC(=O)C2)cc1 199776927 JHAOLYXUWLFHQF-LBPRGKRZSA-N 217.268 1.883 0 40 BDAB CC(C)N1CC[C@@H](CO)N(C)c2cccnc2C1 225496536 FPPGMJBBFXOMIT-LBPRGKRZSA-N 249.358 1.493 0 40 BDAB biogenic,in-vitro COc1ccc(OCCCn2ccnn2)cc1 195572884 AFPCOOPHQAPUHA-UHFFFAOYSA-N 233.271 1.756 0 40 BDAB CCCc1noc(-c2cccnc2N)n1 89263271 INAQQPVCEQHVMU-UHFFFAOYSA-N 204.233 1.666 0 40 BDAB COc1ccccc1-c1n[nH]c([C@@H](C)N)n1 82510291 AYTGYOATPQRWHS-SSDOTTSWSA-N 218.260 1.500 0 40 BDAB O=C1Nc2c(F)cccc2C12CCNCC2 98213214 QZBQUAYNZIHJFQ-UHFFFAOYSA-N 220.247 1.399 0 40 BDAB C[C@@]1(C(=O)O)CC(c2cc(F)cc(F)c2)=NO1 147717327 ZIIIDPHBAPRUFP-NSHDSACASA-N 241.193 1.933 0 40 BDAB CCOC(=O)[C@@H]1COc2ccc(OC)cc2C1 90470924 WTCDHWYGTZFIJV-JTQLQIEISA-N 236.267 1.809 0 40 BDAB CC(C)Cn1cc2c(c(CN)c1=O)CCCC2 95097281 VVBBSYWWDGNBTN-UHFFFAOYSA-N 234.343 1.842 0 40 BDAB Cc1cccc(N2CC[C@H](OCCCN)C2)c1 96528374 NOUCEFSJPLQXFI-AWEZNQCLSA-N 234.343 1.939 0 40 BDAB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@H]2N)cc1 242390285 AIPMMWQRUVROCI-UTUOFQBUSA-N 239.340 1.087 0 40 BDAB CN1C(=O)C[C@H]2C(=O)c3ccccc3[C@@H]21 521396066 QLLKMWNIZNIXDD-KOLCDFICSA-N 201.225 1.402 0 40 BDAB Clc1cnc(N2C[C@H]3C[C@H]2CS3)nc1 585148640 XJYPYKJLSMHFDX-JGVFFNPUSA-N 227.720 1.824 0 40 BDAB Cc1cc(C(=O)Nc2nncs2)no1 41909662 WSHQUIQLFNZMRA-UHFFFAOYSA-N 210.218 1.087 0 40 BDAB CCOC(=O)CCNC(=O)CCOCC(C)C 69321671 VUIIPICUYSCHMP-UHFFFAOYSA-N 245.319 1.119 0 40 BDAB COc1cccc(-n2cc(C(C)(C)O)nn2)c1 72160599 IGWMAVCMRJIPLW-UHFFFAOYSA-N 233.271 1.503 0 40 BDAB Cc1cnn(C2CN(CCc3ccncc3)C2)c1 69709283 LDBQKTVPTFRMIG-UHFFFAOYSA-N 242.326 1.686 0 40 BDAB C[C@H](C(=O)O)N1CCO[C@H](c2ccsc2)C1 225455476 STMDXYAYYIHUCH-SCZZXKLOSA-N 241.312 1.595 0 40 BDAB Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)o1 5618457 WZKBJEQGVFVFAJ-UHFFFAOYSA-N 244.250 1.939 0 40 BDAB CCc1nnc(NC(=S)NC)s1 5553057 BGULFKZEWLSQFK-UHFFFAOYSA-N 202.308 1.017 0 40 BDAB COCCNC(=S)Nc1cccnc1 5570024 DCJIROBPIVJLGI-UHFFFAOYSA-N 211.290 1.014 0 40 BDAB COc1ccccc1CN1C(=O)CC[C@H]1C(=O)O 11727221 QYFAEMAVPKNVHY-JTQLQIEISA-N 249.266 1.271 0 40 BDAB O=[S@@]1Cc2ccc3c(c2C1)C[S@](=O)C3 14983579 RXZWGYQLTICBOL-KBPBESRZSA-N 226.322 1.211 0 40 BDAB CCNc1nc(OC)nc(N(C#N)C(C)C)n1 16856729 XPPJTQNPYXWYAM-UHFFFAOYSA-N 236.279 1.008 0 40 BDAB O=C(CCN1CCNCC1)c1ccccc1 19366311 GZXSVSMPRXVXNJ-UHFFFAOYSA-N 218.300 1.165 0 40 BDAB COc1ccc(C)cc1NC(=O)C1CCNCC1 19410988 CEEGZPLEIODGGQ-UHFFFAOYSA-N 248.326 1.942 0 40 BDAB NCc1ccc(CO)cc1Br 168202202 OWFCPKPFPFAOJX-UHFFFAOYSA-N 216.078 1.400 0 40 BDAB CC[C@@](C)(Nc1ccnc(Cl)n1)C(=O)O 205438840 QRQWXKKECZFAPU-SECBINFHSA-N 229.667 1.795 0 40 BDAB N[C@@H](C(=O)O)C(F)(F)c1ccc(F)cc1 4334623 ZBGLUQRFWQXULM-ZETCQYMHSA-N 219.162 1.329 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@@H]1CO 953118752 ITSSYHMMJUHDDK-UTLUCORTSA-N 227.304 1.624 0 40 BDAB CCN1CCC2(C1)CN(C(=O)c1cc[nH]c1)C2 1072771279 NRJHVVAIBURVLC-UHFFFAOYSA-N 233.315 1.183 0 40 BDAB COC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1 45722 DBEKDAZTABHMRW-VOTSOKGWSA-N 249.222 1.053 0 40 BDAB O=C(O)CCNc1ccc(Cl)nn1 8732296 OMLBYAICXYTGDX-UHFFFAOYSA-N 201.613 1.017 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2N 100020323 HGLKMYOTFGKEDG-VGMNWLOBSA-N 212.293 1.343 0 40 BDAB COCCCNC(=O)NCCc1cccs1 40477785 NMUOWCJKRXKJBV-UHFFFAOYSA-N 242.344 1.626 0 40 BDAB C[C@H]1CCCCN1C(=O)Cn1cccn1 40489318 GUHZPAKBYDTTLH-JTQLQIEISA-N 207.277 1.284 0 40 BDAB Cc1cc(C)cc(NC(=O)c2nccnc2N)c1 11409553 FSIKHMOUXHATGV-UHFFFAOYSA-N 242.282 1.928 0 40 BDAB C[C@H](O)[C@H](c1ccccc1)S(C)(=O)=O 1725655 KADMBHWTDUSWJI-WCBMZHEXSA-N 214.286 1.153 0 40 BDAB Cc1nn(Cn2cc(N)cn2)c(C)c1Cl 2535130 CRNVROVONOZGGO-UHFFFAOYSA-N 225.683 1.438 0 40 BDAB CCN(CC)C(=O)[C@@H]1CC(=O)N(CC(C)C)C1 45871986 COWMTRIVCJKMCB-LLVKDONJSA-N 240.347 1.359 0 40 BDAB COCc1cccc(CNC(=N)NC2CC2)c1 52042853 BPBLPZNCCYUUIC-UHFFFAOYSA-N 233.315 1.609 0 40 BDAB O=C(O)c1cccc(-n2cc(CF)nn2)c1 107263273 RTFRTNITEAEUQJ-UHFFFAOYSA-N 221.191 1.435 0 40 BDAB Cc1cccc(-n2nnc(C(=O)O)c2C)c1 11888141 CFWWWVDWLUAXPU-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB in-vitro CC(=O)N1CCO[C@@H](c2ccc(C)cc2)C1 41171057 VVIHFSJIAYUPEU-CYBMUJFWSA-N 219.284 1.915 0 40 BDAB CCCCNC(=O)CN(C(C)C)C1CC1 32804043 WWAMZDYCFOFYGH-UHFFFAOYSA-N 212.337 1.776 0 40 BDAB Cc1ccnc(N2CCOC3(CCCC3)C2)n1 89701912 CMMNRJXPGHPYBY-UHFFFAOYSA-N 233.315 1.934 0 40 BDAB O=C(CNC(=O)c1ccco1)c1ccccc1 12346512 QSFXWGPCQJJJNT-UHFFFAOYSA-N 229.235 1.892 0 40 BDAB CN1CCN(c2ccccc2-n2cnnc2)CC1 57328241 ICWDEBLWPKYRIW-UHFFFAOYSA-N 243.314 1.019 0 40 BDAB O=C(CCS(=O)(=O)C1CCCC1)NC1CC1 47688458 GZSSZBACNJRQIG-UHFFFAOYSA-N 245.344 1.013 0 40 BDAB N[C@@H]1CCN(CCOc2ccc(Cl)cc2)C1 50242955 RFZQQVNYGMLHGX-LLVKDONJSA-N 240.734 1.752 0 40 BDAB CCc1nn(-c2nc(C)cc(C)n2)c(N)c1CC 26512337 PRHKFIGYMJJUJI-UHFFFAOYSA-N 245.330 1.986 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)c1ccccc1 1583687 WIJPGRLOJGSUFK-NWDGAFQWSA-N 219.284 1.720 0 40 BDAB CC(=O)NCCNC(=O)C=C1CCCCC1 56967496 MBIVIPULXACHCO-UHFFFAOYSA-N 224.304 1.129 0 40 BDAB O=C(O)c1cccc(C(=O)NC2CC2)c1 35347399 RIYVMGLVUQLYJB-UHFFFAOYSA-N 205.213 1.277 0 40 BDAB in-vitro C[C@@H]1CCCCN1C(=O)COCC(F)(F)F 44939550 AMJBIRBASUSANS-MRVPVSSYSA-N 239.237 1.966 0 40 BDAB c1cnc(-c2nnc3sc(C4CC4)nn23)cn1 36358512 DIDUZXTUULUWTH-UHFFFAOYSA-N 244.283 1.520 0 40 BDAB O=C(CCc1ccsc1)NC[C@@H]1CCCO1 36392807 NGLLZHXTWMKZSO-NSHDSACASA-N 239.340 1.976 0 40 BDAB CC(C)C[C@@H](N)CNC(=O)OC(C)(C)C 62152022 OMUFVQWMZAPPGI-SECBINFHSA-N 216.325 1.885 0 40 BDAB in-vitro C[C@H](O)[C@H](c1ccccc1)N1CCOCC1 13008436 NVJATWLYUZOFEA-WCQYABFASA-N 221.300 1.441 0 40 BDAB O=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccco1 6192179 HKOOQYPNAZMXSQ-UHFFFAOYSA-N 246.148 1.669 0 40 BDAB CCN1CCC[C@@H]1CNC[C@H](C)OC 110768073 HCLGTEXDRCIUDH-WDEREUQCSA-N 200.326 1.095 0 40 BDAB O=C(O)[C@H]1CCCN1Cc1cccc(F)c1 4384281 WYGYNDJPCNHNRS-LLVKDONJSA-N 223.247 1.875 0 40 BDAB O=S(=O)(c1ccc(F)cc1F)N1CCCC1 13946757 YFZROIOKJYTAQZ-UHFFFAOYSA-N 247.266 1.749 0 40 BDAB Nc1ccccc1NC(=O)CN1CCCCC1 8703582 CPZGOYVUHDGADL-UHFFFAOYSA-N 233.315 1.693 0 40 BDAB N[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(=O)O 8700613 OEGSRMZWWHEQGV-HTQZYQBOSA-N 249.188 1.151 0 40 BDAB C=Cc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 6566827 KYFSDNRGTBPNMP-UHFFFAOYSA-N 238.250 1.752 0 40 BDAB COc1ccc(-c2nc(C(=O)O)no2)cc1 5527143 UVNSBLCNDDHPQO-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB COc1cc(C=O)c(OC)c(OC)c1OC 14725475 UVJGEUFORIIASL-UHFFFAOYSA-N 226.228 1.534 0 40 BDAB Nc1nc(SCc2nc3ccccc3o2)n[nH]1 8127656 LKPBRDIBFAYDQA-UHFFFAOYSA-N 247.283 1.820 0 40 BDAB Cc1cc(C(=O)NC2(C(=O)O)CC2)ccc1F 96424761 RXMVVXIFDXAOIS-UHFFFAOYSA-N 237.230 1.481 0 40 BDAB COC(=O)c1cc(N[C@H]2CCOC2)ccc1C 97084890 ZDVKUSFIYDRUOZ-NSHDSACASA-N 235.283 1.982 0 40 BDAB Cn1nnnc1SC[C@H]1Cc2ccccc2O1 84307095 OPVJKZOQNUXNKH-SECBINFHSA-N 248.311 1.306 0 40 BDAB C[C@H](c1cnn(C)c1)N(C)c1ncccn1 95990638 GLDBTSKOLLCPDV-SECBINFHSA-N 217.276 1.408 0 40 BDAB CCN1C(=O)CN=C1Nc1ccc(C(=O)O)cc1 110757054 BGIKMRJLODZPAH-UHFFFAOYSA-N 247.254 1.015 0 40 BDAB COC(=O)c1ccc2cc(CCO)oc2c1 39149974 REPFRZOCARDXTB-UHFFFAOYSA-N 220.224 1.754 0 40 BDAB OC1CCN(c2nc3cccnc3s2)CC1 409423273 PGQKYYPNSADQEZ-UHFFFAOYSA-N 235.312 1.652 0 40 BDAB Cc1nn(C)c2ncc(C(=O)OC(C)C)cc12 36713370 WVCHDJLIKUNGRI-UHFFFAOYSA-N 233.271 1.842 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CNCC12CCC2 307142416 JSQIERZWKALRIT-SNVBAGLBSA-N 240.347 1.901 0 40 BDAB CN(C)CC(=O)N1CCC[C@@H](c2ccncc2)C1 72382046 NTPSEWMCIFGLGN-CYBMUJFWSA-N 247.342 1.349 0 40 BDAB CN1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 23379466 FCXDHLZFPWXAGS-UONOGXRCSA-N 244.338 1.564 0 40 BDAB CCN1CCN(c2ncc([C@H](C)N)cc2C)CC1 72222592 ZGJZPLGDSGFAKM-LBPRGKRZSA-N 248.374 1.552 0 40 BDAB CN1CCC[C@H](Oc2ncccc2N)C1 217514780 UQGLMMVVJNNQGB-VIFPVBQESA-N 207.277 1.137 0 40 BDAB COc1ccc([C@@H]2CN(C(C)=O)CCN2)cc1 72344369 LGVUYQRZZSWTHM-ZDUSSCGKSA-N 234.299 1.188 0 40 BDAB CCCC(=O)N1CCC[C@@H](c2noc(C)n2)C1 72350751 UCGLDUMTLXSNDZ-SNVBAGLBSA-N 237.303 1.884 0 40 BDAB CC(C)N(CC(=O)O)Cc1ccc(Cl)nn1 79436004 GRKXVQKZHBEMQX-UHFFFAOYSA-N 243.694 1.425 0 40 BDAB Nc1cccc(S(=O)(=O)C2CCOCC2)c1 88063524 DQOVMUSSADRIAY-UHFFFAOYSA-N 241.312 1.222 0 40 BDAB C1CC[C@@H](c2nnc([C@H]3CCCO3)o2)NC1 83352673 GVFMFDQGJIRVRD-DTWKUNHWSA-N 223.276 1.736 0 40 BDAB CNc1cncc(Br)c1N 225742546 FWVBKSAWNBZHJH-UHFFFAOYSA-N 202.055 1.468 0 40 BDAB OCCc1ccc(C2CCNCC2)cc1 44380863 BHRBYANEPYPBJZ-UHFFFAOYSA-N 205.301 1.688 0 40 BDAB O=C(c1ccc(F)cc1)[C@H]1C[C@H]1C(=O)O 143432875 KGNGGTYKMVWQIO-DTWKUNHWSA-N 208.188 1.729 0 40 BDAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC1(C)C 238398061 OOSQHDJCKYRYQI-LBPRGKRZSA-N 243.303 1.853 0 40 BDAB O=C1CCC[C@]2(CCCN(c3ncccn3)C2)N1 96076997 PPLMZTIDISSPSH-CYBMUJFWSA-N 246.314 1.116 0 40 BDAB O=C(NCC1CC1)Nc1ccc2c(c1)OCO2 48465420 QOFDPSWHINONDP-UHFFFAOYSA-N 234.255 1.947 0 40 BDAB CN1CCC2(CCCN2Cc2cnn(C)c2)CC1 96227981 BDYZAKFUVSPTOY-UHFFFAOYSA-N 248.374 1.480 0 40 BDAB COc1cc(F)cnc1Br 95630922 QHKXGGDBYFFAHE-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)/C=C/c1ccco1 96419121 LZMJYWZYABBIHF-PZIAFJOJSA-N 235.283 1.929 0 40 BDAB CN1CCC[C@@H]1c1n[nH]c2c1C(=O)CCC2 96515791 KYVUSLKQRMAHBZ-SECBINFHSA-N 219.288 1.695 0 40 BDAB O=C1C[C@H](C(=O)N2CCCCCCC2)CCN1 98019365 JASRHYIFAGLZAV-LLVKDONJSA-N 238.331 1.305 0 40 BDAB CNCCN1CCN(c2ccc(C)cc2)CC1 96523960 KISMQXBRYDNWFA-UHFFFAOYSA-N 233.359 1.336 0 40 BDAB CCCNC(=O)CN(C)[C@H]1CCC[C@H]1SC 245289615 DAYPNXYGRUUPEJ-WDEREUQCSA-N 244.404 1.729 0 40 BDAB C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1CC(=O)O 252523000 BPZCEEJRYFYWHQ-UHIISALHSA-N 249.310 1.922 0 40 BDAB CC(=O)N1CCO[C@H](Cc2ccc(F)cc2)C1 257327062 WZSVQELEVKUUEU-CYBMUJFWSA-N 237.274 1.616 0 40 BDAB CC(=O)N[C@H]1CCCN(c2ccccn2)C1 257341619 ZLCJJDUSZXPZCR-NSHDSACASA-N 219.288 1.187 0 40 BDAB CC(C)n1ncc2c1C[C@H](C(=N)N)CC2 575424510 MBDPPARABSFRDV-MRVPVSSYSA-N 206.293 1.505 0 40 BDAB N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 70460199 ZOEMEIKMWNHCMJ-LLVKDONJSA-N 246.289 1.753 0 40 BDAB C[C@H]1CC[C@@H](C)CN1Cc1cc(=O)c(O)co1 96441773 STJOBDVPGUQTKJ-ZJUUUORDSA-N 237.299 1.966 0 40 BDAB COc1cccc(OC)c1C(=O)n1ccnc1 39404120 CZFCDHUPIXMLHQ-UHFFFAOYSA-N 232.239 1.589 0 40 BDAB CON(C)c1nc(Cl)nc(Cl)n1 1667897 VPBDQQVQJHWTFG-UHFFFAOYSA-N 209.036 1.176 0 40 BDAB N[C@H](Cc1ccc(O)cc1C(F)(F)F)C(=O)O 16125500 YMUVYZRNMOVOGD-MRVPVSSYSA-N 249.188 1.365 0 40 BDAB CCOC(=O)[C@H]1C[C@H]2C(=O)CCCC[C@@H]2N1 1547139848 ZKQFKCSGDYCDAX-KXUCPTDWSA-N 225.288 1.039 0 40 BDAB Cc1c(N)cccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 21966026 NLGGVVIYNSQYFM-NXEZZACHSA-N 248.326 1.827 0 40 BDAB C[C@@H](NC(=O)N(C)C)c1ccccc1N 6275528 NOEJNTLXSKCASY-MRVPVSSYSA-N 207.277 1.601 0 40 BDAB CCCCNC(=O)CN1Cc2ccccc2C1 6648434 FAJGWWHGLHPZMH-UHFFFAOYSA-N 232.327 1.919 0 40 BDAB C[C@@H](O)CN(C)C(=O)Nc1ccc(F)cc1 16576386 DVRZUPHYILGZRF-MRVPVSSYSA-N 226.251 1.670 0 40 BDAB CCOC(=O)C(C)(CCC(C)=O)C(=O)OCC 1590517 KSWCYAJKDRMLKY-UHFFFAOYSA-N 244.287 1.488 0 40 BDAB COC(=O)[C@H](C(C)C)N1C[C@@H](C)O[C@H](C)C1 35655763 MEEXDXMBRIFSPR-MXWKQRLJSA-N 229.320 1.293 0 40 BDAB O=C(NC1CC1)c1ccc(CNC2CC2)cc1 20281297 YHORWKMCXKFICF-UHFFFAOYSA-N 230.311 1.831 0 40 BDAB in-vitro CC(C)c1cnc2cc(O)nn2c1C(=O)O 20282871 QIBUOSGDGUHTOB-UHFFFAOYSA-N 221.216 1.257 0 40 BDAB in-vitro O=C(O)c1c(F)cccc1-n1cccn1 86477848 RQYZHVNALVGILY-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CCN(CC)c1nc(N)nc(N(CC)CC)n1 850710 VJOHPAMUAGYVFA-UHFFFAOYSA-N 238.339 1.146 0 40 BDAB CN1CCC2(CC1)N=C1CCN(C)C[C@H]1S2 1719764 HPIXOTNMJSLWPW-LLVKDONJSA-N 239.388 1.300 0 40 BDAB CCCCNC(=O)N[C@@H](CC(C)C)C(=O)NC 69563538 QSCJDPLVRJSUBT-JTQLQIEISA-N 243.351 1.246 0 40 BDAB O=C(c1ccccc1)c1oc(CO)cc(=O)c1O 1673131 IEWFDZBYAUUDMW-UHFFFAOYSA-N 246.218 1.069 0 40 BDAB CCCC1(CCC(C)C)C(=O)NC(=O)NC1=O 1710350 RDYMEDVXKQMMHS-UHFFFAOYSA-N 240.303 1.575 0 40 BDAB C/C=C/C(=O)OCC(=O)NCc1ccc(C)cc1 3389862 XSTPRNFNVOWZDY-ONEGZZNKSA-N 247.294 1.731 0 40 BDAB Cc1c(Cl)ccc(OCC(N)=O)c1C 2562019 UEQXPXMXTFWBJK-UHFFFAOYSA-N 213.664 1.821 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1ccccn1)N(C)C2=O 6747798 FVHDBZVCNMIABA-LLVKDONJSA-N 228.255 1.288 0 40 BDAB C[S@](=O)Cc1cc(N)ccc1Cl 40972087 YREBQFXWFMAFHC-GFCCVEGCSA-N 203.694 1.801 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1[C@H]2CC(=O)C[C@H]1C2 103536226 MXCNJPMLNRBZJB-HTQZYQBOSA-N 211.261 1.727 0 40 BDAB COCC(=O)NCCOc1cc(C)cc(C)c1 55526354 LSQOVIMUFOOLDF-UHFFFAOYSA-N 237.299 1.445 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@H]1C[C@]1(C(=O)O)O2 103702402 LZRIKWBDKHKVBI-RNCFNFMXSA-N 232.235 1.667 0 40 BDAB CCN(Cc1ccccc1)C(=O)n1cc[n+](C)c1 32628718 IVFHBPHHIVXGBI-UHFFFAOYSA-N 244.318 1.803 0 40 BDAB in-vitro COc1cc([C@@H](C)O)cc(OC)c1OC 2036528 IONRJSKJWDOGAY-SSDOTTSWSA-N 212.245 1.766 0 40 BDAB in-vitro CN(CC1CCCCC1)[C@H]1CCOC1=O 32753098 XBCDSTFJOPLQQS-NSHDSACASA-N 211.305 1.814 0 40 BDAB Cc1nc(NCC(=O)O)cc(-c2ccccc2)n1 11770234 SIATVDZRVWHJGH-UHFFFAOYSA-N 243.266 1.949 0 40 BDAB CCOCCCNS(=O)(=O)c1cccs1 57717991 QRVDGZFESSKLLT-UHFFFAOYSA-N 249.357 1.453 0 40 BDAB COc1ccc(C(=O)OCC2CC2)cc1N 20155950 VDOOYESHJVKPQB-UHFFFAOYSA-N 221.256 1.844 0 40 BDAB Cc1cc(N)c(N2C(=O)CCC2=O)cc1C 50439624 CMBSMFDDOZDMOW-UHFFFAOYSA-N 218.256 1.539 0 40 BDAB CCS(=O)(=O)Nc1cccc2c1CCNC2 37372906 PFBQRNREMNZVCF-UHFFFAOYSA-N 240.328 1.094 0 40 BDAB in-vitro c1cnn(CCNCc2cscn2)c1 42371706 SUIDDPFGYQYANE-UHFFFAOYSA-N 208.290 1.129 0 40 BDAB O=C1C[C@H](n2cnc3ccccc32)[C@H]2CO[C@@H]1O2 12360491 XCBUTPHPQYQTSK-CYZMBNFOSA-N 244.250 1.292 0 40 BDAB COC(=O)c1ccccc1COC[C@H]1CCNC1 42773826 WMOZNWYCLAMHCQ-NSHDSACASA-N 249.310 1.599 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccc(F)c(C)c1 100648151 SRAUKKOBKSVMLK-UHFFFAOYSA-N 238.214 1.449 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)C2=COCCO2)C1 12409037 SZOCYZFNYOVTJZ-AOOOYVTPSA-N 225.288 1.379 0 40 BDAB Cc1cc(CNc2ccccc2C(N)=O)no1 24225312 GYYNDRVALRJWJW-UHFFFAOYSA-N 231.255 1.694 0 40 BDAB CCOC(=O)C[S@](=O)c1ccccc1 34569162 HVVJMTVECSPOGD-CQSZACIVSA-N 212.270 1.357 0 40 BDAB in-vitro O=C(NC1=NCCS1)[C@H]1C[C@@H]2CC[C@@H]1C2 100843271 HTYLXNMMALQHHI-HLTSFMKQSA-N 224.329 1.642 0 40 BDAB Cc1cc(C)c2nc(N(C)C)oc(=O)c2c1 1391665 XYLHGZUDKQMKBH-UHFFFAOYSA-N 218.256 1.871 0 40 BDAB C[C@H](c1ccccc1)N1CC[C@@H]1C(=O)O 66055315 OASYHJXSVVGJIA-MWLCHTKSSA-N 205.257 1.907 0 40 BDAB CC1=CC[C@@H]2CN(CCN(C)C)C[C@@H]2C1 22580371 WVYNZNQOWJKLQW-OLZOCXBDSA-N 208.349 1.836 0 40 BDAB Cc1nnc2sc(-c3ccccn3)nn12 2196962 MAJUGGFCNAJMPZ-UHFFFAOYSA-N 217.257 1.556 0 40 BDAB CN(C)CCNc1cc(=O)oc2ccccc12 10313683 FMYNBVXHBZJBMR-UHFFFAOYSA-N 232.283 1.767 0 40 BDAB CCC(=O)NCc1cnn(-c2ccccc2)c1 12888145 KWXNUTXICZWEPY-UHFFFAOYSA-N 229.283 1.899 0 40 BDAB CC(C)NC(=O)[C@@H]1CC(=O)Nc2ccccc21 12975927 AOOPKQKSBZKTMH-SNVBAGLBSA-N 232.283 1.637 0 40 BDAB COc1cccc(NC(=O)N[C@@H](C)CO)c1 12980336 SXHHHOMASPFIOV-QMMMGPOBSA-N 224.260 1.198 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(C)cc1 6084521 FROIACXQNFCLCC-UHFFFAOYSA-N 220.272 1.460 0 40 BDAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12 4294510 GMQFFGPSZPLCJJ-UHFFFAOYSA-N 231.255 1.852 0 40 BDAB in-vitro CC(C)(C)NC(=S)NCc1cccnc1 13858388 WKYYJWGTZDPRMP-UHFFFAOYSA-N 223.345 1.844 0 40 BDAB O=C(c1cccc2ccccc12)N1CCNCC1 6244086 NARSWBLQNUFOIM-UHFFFAOYSA-N 240.306 1.885 0 40 BDAB in-vitro COCCN1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C 65466477 JGCSSTRDOBHQAD-JQWIXIFHSA-N 248.326 1.501 0 40 BDAB Cc1ccc(S(=O)(=O)c2nonc2C)cc1 26977808 FDZKIUSISGQSFU-UHFFFAOYSA-N 238.268 1.519 0 40 BDAB CN1CCCN=C1C[C@@H](O)c1cccs1 4793346 QMSQNAXWXPUGME-SECBINFHSA-N 224.329 1.906 0 40 BDAB COc1cc(C(=O)O)c(OC)c2c1OCO2 14725487 XEZGWUNLELQKOP-UHFFFAOYSA-N 226.184 1.131 0 40 BDAB COC(=O)c1cc(Cl)cc(C(=O)O)n1 66348725 BIFNEYJNQSZEFT-UHFFFAOYSA-N 215.592 1.220 0 40 BDAB in-vitro Cc1cc(C(=O)N2CCC[C@@H](C)C2)nc(C)n1 82319177 QMWUOTWVPAPADD-SECBINFHSA-N 233.315 1.966 0 40 BDAB O=C(O)c1cccc(OCCN2CCCC2=O)c1 4985785 QJGDJJVDJAYVKG-UHFFFAOYSA-N 249.266 1.386 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)C2CC=CC2)C1 82865934 CWBFQTYHXMPEGA-JTQLQIEISA-N 223.272 1.276 0 40 BDAB O=C(NCc1ccccc1)[C@H]1CCCN1 19413506 WOXWRWOEURENTO-LLVKDONJSA-N 204.273 1.055 0 40 BDAB in-vitro COc1ccc(NC(=O)Cn2cc(N)cn2)cc1 19810624 YLNKSOGFZPPWEL-UHFFFAOYSA-N 246.270 1.113 0 40 BDAB in-vitro Cc1nc(CNC(=O)CCC(C)C)n[nH]1 71882345 PUAQMYIVRALOIO-UHFFFAOYSA-N 210.281 1.166 0 40 BDAB CCOC(=O)c1nn(CC)cc1Br 72209677 KSDYLTZGONAJPW-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C 87416347 SLOLMQZWHOQIEZ-IUCAKERBSA-N 243.303 1.662 0 40 BDAB O=C(NC1CC1)[C@@H]1CCCN1c1ncccc1F 97104413 LFMZLDMHBBNEFA-NSHDSACASA-N 249.289 1.468 0 40 BDAB Cn1cc(CCCSc2cn[nH]n2)cn1 84318365 RDSQVZGSZDSBLX-UHFFFAOYSA-N 223.305 1.263 0 40 BDAB Cn1ncc(CN)c1COCCC(F)(F)F 408716129 JFGCALXXKWCMRF-UHFFFAOYSA-N 237.225 1.348 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CC[C@@H]2CCCC[C@@H]21 98019354 VBHDDJKWHBFXLN-JQWIXIFHSA-N 246.310 1.780 0 40 BDAB Cc1cccc(OCCn2nnnc2C)c1 95965697 WLSJZCIOZOFZEG-UHFFFAOYSA-N 218.260 1.369 0 40 BDAB CN(CCOC(=O)c1cc[nH]n1)c1ccccc1 89346290 SLGMVRAPCARGHN-UHFFFAOYSA-N 245.282 1.703 0 40 BDAB CC1(C)C[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O 89510051 OXERMCOPFTTWLQ-UPJWGTAASA-N 245.322 1.807 0 40 BDAB OCc1cc2c(cc1Br)OCCO2 21953042 SCHRZPSJDFOTHB-UHFFFAOYSA-N 245.072 1.713 0 40 BDAB O=C(Nc1ccccc1)C(=O)N1CCCCC1 20523180 OVEBFKJNLROFFA-UHFFFAOYSA-N 232.283 1.638 0 40 BDAB O=C1OCS/C1=C\c1ccccc1O 306671429 YVFBFMUIMCPPOF-UITAMQMPSA-N 208.238 1.981 0 40 BDAB Cc1cccc2c1S(=O)(=O)CC[C@H]2N 37665952 MRMRUQSFIPICFN-SECBINFHSA-N 211.286 1.172 0 40 BDAB COc1ccc(Cl)cc1[C@@](C)(O)CN 36159311 JVLJDKZGXSGSTO-JTQLQIEISA-N 215.680 1.515 0 40 BDAB O=C(O)[C@H](Cc1ccccc1)NC1CC1 37183630 ULAUUWLHNYSRAV-NSHDSACASA-N 205.257 1.434 0 40 BDAB CC(=O)OC1=C(O)C=C[C@@H]2C(C)=CC(=O)O[C@H]12 281932 CVNQTEIXQFAIRA-KCJUWKMLSA-N 236.223 1.377 0 40 BDAB biogenic CCC(=O)[C@H](C)NC(=O)OC(C)(C)C 39091338 QBLRABZSWOBOIM-ZETCQYMHSA-N 201.266 1.879 0 40 BDAB C[C@@H](CNc1ccccn1)N1CCOC[C@H]1C 79002694 VQUWFVMPQYWEHW-NWDGAFQWSA-N 235.331 1.603 0 40 BDAB Cc1ccc([C@@](C)(C(=O)O)N(C)C)cc1 37357929 XHSFPGYCANNRKF-LBPRGKRZSA-N 207.273 1.856 0 40 BDAB Cn1nc(N)cc1CO[C@@H]1CC[C@@H]2C=CC=C[C@@H]21 408717101 VTTKXFWWHXFUEK-WCFLWFBJSA-N 245.326 2.040 0 40 BDAB CC(=O)c1cc(C(=O)N2CCCCO2)n(C)c1 189556879 MJNZFSWCRHDOGD-UHFFFAOYSA-N 236.271 1.395 0 40 BDAB O=C(O)CN(Cc1ccccn1)C1CC1 37474597 LKMQRRQUBVDMKX-UHFFFAOYSA-N 206.245 1.131 0 40 BDAB COc1ccc(CCN[C@@H]2CCC[C@@H]2N)cc1 218873155 DBCVSLJONOHOAC-UONOGXRCSA-N 234.343 1.707 0 40 BDAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2CN)cc1 217990503 HIAPVZWFYRGYFA-MWLCHTKSSA-N 225.313 1.116 0 40 BDAB CNC1CCN(c2ncc(Cl)cn2)CC1 72203160 WFKLIMJZBTUVRK-UHFFFAOYSA-N 226.711 1.318 0 40 BDAB Cc1nn(CC(=O)O)c(C)c1[C@H]1CCCN1 217458560 PBNSBWYHRBNQFR-SECBINFHSA-N 223.276 1.009 0 40 BDAB Cc1nc([C@@H]2CCCN(C(=O)C(C)C)C2)no1 72350762 PNZBXLJXQSMCCO-SNVBAGLBSA-N 237.303 1.740 0 40 BDAB O=C(O)[C@@H]1C[C@H](O)C[C@@H](C(F)(F)F)C1 225757343 KPAITHZVKSRLMT-ZLUOBGJFSA-N 212.167 1.411 0 40 BDAB O=C1C[C@@H](c2ccc3c(c2)CCO3)CN1 85134407 QMKGAOJSILDDMZ-SNVBAGLBSA-N 203.241 1.225 0 40 BDAB C[C@@H](Sc1cnn[nH]1)C1CCOCC1 521394950 DXZPPJDWTBBQMF-SSDOTTSWSA-N 213.306 1.712 0 40 BDAB COc1ccc2[nH]cc([C@@H](N)CC(=O)O)c2c1 44214870 YJNGFTJMNMKSIX-JTQLQIEISA-N 234.255 1.651 0 40 BDAB C[C@@H](Cc1cccs1)C(=O)N1CC[C@H](O)C1 85381354 NSNYNRRNQMTYDA-UWVGGRQHSA-N 239.340 1.520 0 40 BDAB Nc1ccc([C@@H]2CCNC(=O)C2)c(F)c1 199777246 GHKJTFMHKBSIOI-SSDOTTSWSA-N 208.236 1.402 0 40 BDAB COC(=O)c1ccc(OC[C@@H]2CCNC2)cc1 42773116 UHCYZACRIUNVIF-SNVBAGLBSA-N 235.283 1.462 0 40 BDAB CCNC(=O)CCc1c(OC)cccc1OC 225993567 GLPJFZVVNQVZDQ-UHFFFAOYSA-N 237.299 1.773 0 40 BDAB CN(C(=O)c1cn[nH]c1)c1ccc(F)cc1 49832758 AWHFISXBXSLYCT-UHFFFAOYSA-N 219.219 1.825 0 40 BDAB COCCn1c(CO)nc2ccc(Cl)cc21 40404619 IQRSZDHQOVSLDL-UHFFFAOYSA-N 240.690 1.828 0 40 BDAB CN(CC1CCOCC1)c1ncccc1CN 42783572 PUYOPWQMKSACQP-UHFFFAOYSA-N 235.331 1.403 0 40 BDAB CCOC(=O)C(=O)c1cc(F)cc(F)c1OC 43504411 FJWVPFWXLCHVIY-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB CCOC(=O)c1nc(-c2cccc(F)c2)n[nH]1 85385917 BUNRCSCFFHWRQW-UHFFFAOYSA-N 235.218 1.788 0 40 BDAB CC(C)[C@H](C(=O)Nc1ccncc1O)N(C)C 195557078 HQADLSLUZSXRKW-LLVKDONJSA-N 237.303 1.312 0 40 BDAB O=C(O)c1ccc2nc(Cl)cnc2c1 96304648 CHSHPICPNSLONM-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB Cc1nsc(NC(=O)[C@]2(C)CCCNC2)n1 97234141 NNNPWSCGIVOEGR-SNVBAGLBSA-N 240.332 1.175 0 40 BDAB CC(C)NC(=O)[C@H]1CCC2(CCNCC2)CO1 96224909 DJZKJRVMROOLPN-LLVKDONJSA-N 240.347 1.060 0 40 BDAB CCOC(=O)c1ncccc1C1OCCO1 91294531 JWKPKPVJFPFACS-UHFFFAOYSA-N 223.228 1.304 0 40 BDAB OCCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 238860556 ZXSSOKMRNYGCAG-NAWOPXAZSA-N 209.333 1.783 0 40 BDAB CS(=O)(=O)c1c[nH]nc1-c1ccccc1F 95097883 YROGFXXYUPVIIE-UHFFFAOYSA-N 240.259 1.619 0 40 BDAB Cc1ccoc1CN(C)S(=O)(=O)C1(C)CC1 334628170 OJXYZDAUPNADSK-UHFFFAOYSA-N 243.328 1.902 0 40 BDAB Cc1cc(C(=O)O)nn1CC1CC(C)C1 252496802 PSBQPBDXBJLBNN-UHFFFAOYSA-N 208.261 1.936 0 40 BDAB O=C1CC(=O)c2cc(Br)ccc2N1 100388725 VWPAGBJORSHCDO-UHFFFAOYSA-N 240.056 1.974 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)O 107260099 BUNHNBQISAFFOR-BQBZGAKWSA-N 233.239 1.419 0 40 BDAB Cc1cc(F)cc(C(=O)/C=C\C(=O)O)c1 95727074 VWUWRDKBFGKCRV-IHWYPQMZSA-N 208.188 1.958 0 40 BDAB c1nc(C2CC2)cc(N2C[C@H]3C[C@H]2CO3)n1 575607195 MDRJNCZXMGGFCA-VHSXEESVSA-N 217.272 1.332 0 40 BDAB CN1C[C@H]2CCN(C(=O)c3ccsc3)[C@H]2C1 585107624 ALQLHJFBHMVPPA-KOLCDFICSA-N 236.340 1.524 0 40 BDAB CN1CCC(NC(=O)c2ccsc2)CC1 47837473 AJLJGBMHASEKBP-UHFFFAOYSA-N 224.329 1.572 0 40 BDAB Cc1csc(CNC(=O)Nc2cn[nH]c2)n1 45355757 QTPIVMGQMIHDJQ-UHFFFAOYSA-N 237.288 1.496 0 40 BDAB COCC(=O)N(C)Cc1ccccc1OC 46866912 WPXWJGAEDKGSPM-UHFFFAOYSA-N 223.272 1.300 0 40 BDAB C[C@H]1CCCN(C(=O)COc2ncccn2)C1 70642262 CAJOSAKLFPRAOQ-JTQLQIEISA-N 235.287 1.114 0 40 BDAB O=C(NCCn1ccc(C(F)(F)F)n1)C1CC1 96371660 FEXDDHWQQSQOTN-UHFFFAOYSA-N 247.220 1.428 0 40 BDAB FC(F)(F)O[C@H]1CCN(Cn2ccnc2)C1 91252396 KXFGIERHWCUZTI-QMMMGPOBSA-N 235.209 1.451 0 40 BDAB C/C=C/C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 105871479 BZMGRLLUINPBSQ-RTMURIBGSA-N 246.266 1.921 0 40 BDAB C[C@@H](C[C@@H](C)O)NC(=O)c1cc(F)cc(F)c1 96008260 BQVUTZLNKCSKIU-JGVFFNPUSA-N 243.253 1.854 0 40 BDAB COC[C@@H](C)NC(=O)Cc1ccccc1OC 5674582 UKFISEPQVRVOKC-SNVBAGLBSA-N 237.299 1.389 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccc(F)cc1 39973 ISEWJUFUPBFYNZ-VMPITWQZSA-N 222.244 1.171 0 40 BDAB CCc1nsc(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 107518577 MGMMAXVMOCQDBQ-BWZBUEFSSA-N 225.317 1.832 0 40 BDAB N[C@@]12CCN(Cc3ccccc3)C[C@H]1C2 100642835 QSJGZIHOPCJDNN-CHWSQXEVSA-N 202.301 1.610 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1cn(C)nc1N 1548919109 DGFMPZPFWNHGKK-MRVPVSSYSA-N 222.292 1.017 0 40 BDAB C[C@@H]1CN(C(=O)Cc2ccccc2N)C[C@@H](C)O1 20155705 DGLKHUVBYRISQG-GHMZBOCLSA-N 248.326 1.447 0 40 BDAB Cc1cc(CN2CCC(CC(=O)O)CC2)on1 12398771 MCCRWAMTMQKFPK-UHFFFAOYSA-N 238.287 1.670 0 40 BDAB CCNC(=S)N(CC)Cc1ccncc1 35585812 YIGGBJWIUJBPEM-UHFFFAOYSA-N 223.345 1.798 0 40 BDAB Cc1ccc(C(=O)N(C)[C@@H]2CCNC2)c(C)c1 37539667 YXDCFCVEIDLWCL-GFCCVEGCSA-N 232.327 1.737 0 40 BDAB c1cc([C@@H]2CCCN(Cc3ncc[nH]3)C2)ncn1 257235811 GZPARSIZURAQAN-LLVKDONJSA-N 243.314 1.579 0 40 BDAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NC1CCC1 264564590 VOHHUBJLRVOGQW-RNCFNFMXSA-N 247.294 1.884 0 40 BDAB COC(=O)c1cc(C)nc(-c2cnn(C)c2O)c1 1857793832 DNVOPODDWHFHTL-UHFFFAOYSA-N 247.254 1.283 0 40 BDAB N=c1ccc2c(Br)ccnc2[nH]1 1857794598 CVHRCVWWFNSQJK-UHFFFAOYSA-N 224.061 1.805 0 40 BDAB CCOCC(=O)N[C@@H]1CCc2ccccc21 70248322 KRJDSTFPRKPXFY-GFCCVEGCSA-N 219.284 1.827 0 40 BDAB CCc1cccc(NC(=O)CCNC(C)=O)c1 7344600 GLUOLSMBLAORRV-UHFFFAOYSA-N 234.299 1.714 0 40 BDAB CCc1ccccc1NC(=O)N[C@@H](C)CO 40526463 KVOOZHFCGUITRF-VIFPVBQESA-N 222.288 1.751 0 40 BDAB O=C([C@H](O)c1ccccc1)N1CCCCC1 1598353 VBZMYBKKVZQZPT-GFCCVEGCSA-N 219.284 1.733 0 40 BDAB CCOC(=O)[C@@H]1C(=O)C(=O)O[C@@H]1C(CC)CC 1671145 ZWKCGNQETJWJBZ-PSASIEDQSA-N 242.271 1.096 0 40 BDAB c1ccc2nc(OCCN3CC3)ccc2c1 1701199 AREVUFJFOXNHIR-UHFFFAOYSA-N 214.268 1.929 0 40 BDAB COC(=O)[C@H]1COC(c2ccccc2)=N1 2583610 DVPGDAXTDJUMAS-SECBINFHSA-N 205.213 1.005 0 40 BDAB CC[C@H](C)NC(=O)N1C[C@H](C)O[C@H](C)C1 20573119 JOKBCVQIMJGPND-LPEHRKFASA-N 214.309 1.604 0 40 BDAB COc1cc(-c2nnco2)cc(OC)c1OC 241158 GUSYHPMVEXGYSB-UHFFFAOYSA-N 236.227 1.762 0 40 BDAB O=C(O)CCC(=O)N[C@@H]1CCc2ccccc2C1 51631258 CIGKCBCWLPLCJN-GFCCVEGCSA-N 247.294 1.525 0 40 BDAB CC(C)NC(=O)c1nnc(-c2ccccc2)o1 6821753 ILGQZKQEUSNOOW-UHFFFAOYSA-N 231.255 1.875 0 40 BDAB CC[C@@H]1CCCCN1Cc1cc(N)n(C)n1 58083892 NSCIMBSQTMVVSI-LLVKDONJSA-N 222.336 1.767 0 40 BDAB O=c1[nH]cnc2c1[nH]c1cc3c(cc12)OCO3 488254 LTUAHXCRTHWMLC-UHFFFAOYSA-N 229.195 1.133 0 40 BDAB biogenic COC(=O)C[C@@H](CN)c1ccc(OC)cc1 57515782 OCBVBGZBNKBCBA-JTQLQIEISA-N 223.272 1.301 0 40 BDAB CN(C)CCNC(=O)c1ccc(Cl)cc1N 21955629 RIXOEKBMZHLIDO-UHFFFAOYSA-N 241.722 1.214 0 40 BDAB O=C(NCc1ncc[nH]1)Nc1ccccn1 89883874 AGIUWVNAOGVTQJ-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB O=C(O)c1cc(Br)cnc1S 50044514 DDZWSUQIIGXVJC-UHFFFAOYSA-N 234.074 1.831 0 40 BDAB CC[C@@H](C)C(=O)NCc1nnc2ccccn12 22413976 HZTVNSZQTMMDDK-SECBINFHSA-N 232.287 1.392 0 40 BDAB CC[C@@H](C)N(CC(=O)O)C(=O)C1CCCC1 37473786 OPWZLAIDVVMNIS-SECBINFHSA-N 227.304 1.888 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)CC2CC2)C1 37436057 HMSNLIOLTVIAGJ-SECBINFHSA-N 211.261 1.110 0 40 BDAB C[C@@H](CNC(=O)c1ccsc1)N1CCCC1 42504832 FYLDCYGIBPEMOR-JTQLQIEISA-N 238.356 1.962 0 40 BDAB COC(=O)[C@]12C[C@@H]1C(=O)c1cc(C)ccc1O2 103702513 WMXCMCSLKSROBV-RNCFNFMXSA-N 232.235 1.502 0 40 BDAB Clc1cncc(OC[C@@H]2CCNC2)n1 42774133 QUTGRGWFPMDKPP-SSDOTTSWSA-N 213.668 1.118 0 40 BDAB O=C(OC[C@@H]1CCCNC1)c1cccnc1 42769478 YDNBRKOJHSABET-SNVBAGLBSA-N 220.272 1.238 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1CN 107258523 DADYKTRZKFJROI-JGVFFNPUSA-N 218.272 1.293 0 40 BDAB COCCNC(=O)c1cccc(NC(C)=O)c1 12601482 YOIVBSZCMAUXDZ-UHFFFAOYSA-N 236.271 1.021 0 40 BDAB COC(=O)c1nn(CC(F)(F)F)cc1Cl 408717092 VSHNWNOXZJVPSO-UHFFFAOYSA-N 242.584 1.885 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)NCC(C)C)C(=O)O 2222748 TYDFZSIYTRNVEN-BDAKNGLRSA-N 230.308 1.441 0 40 BDAB biogenic CN(C)CCn1c(S)nc2ccccc2c1=O 3394869 GQCRCQLETCLZLO-UHFFFAOYSA-N 249.339 1.247 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1ccccc1F 37989331 AUNQGWSHWAUHAW-SNVBAGLBSA-N 247.273 1.841 0 40 BDAB Cc1cnc(NC(=O)c2nccnc2N)s1 12906469 KKEZSZCCFUSMSX-UHFFFAOYSA-N 235.272 1.076 0 40 BDAB CCCNC(=O)COc1ccc(CN)cc1 22144177 QTNCSROJWMBYHZ-UHFFFAOYSA-N 222.288 1.050 0 40 BDAB CC[C@@H](C)[C@@H](CO)NC(=O)OC(C)(C)C 5240178 BPLDQMXXYMKQPW-RKDXNWHRSA-N 217.309 1.918 0 40 BDAB O=C(O)/C=C1/SC(=O)N(c2ccccc2)C1=O 16776966 XEHHMBGZXVAYPN-SOFGYWHQSA-N 249.247 1.855 0 40 BDAB CC(C)(C)OC(=O)N1Cc2[nH]nc(CO)c2C1 91304649 LMBYCZPIAUWHJH-UHFFFAOYSA-N 239.275 1.153 0 40 BDAB in-vitro CCCCC1=NN2CCS(=O)(=O)N=C2S1 5753378 HOLGSRYACJYTOF-UHFFFAOYSA-N 247.345 1.238 0 40 BDAB C[C@@H](O)CN(C)c1ncc(Br)cn1 67119850 XMSPYZIPDQGZPT-ZCFIWIBFSA-N 246.108 1.056 0 40 BDAB Cc1cnc(N2CCC[C@@H](C)[C@@H]2CN)nc1 69727408 OHUUCJYIYOKRSW-MNOVXSKESA-N 220.320 1.349 0 40 BDAB C[C@@H]1NCC[C@@H]1C(=O)NCc1cccc(F)c1 92951066 FBEXUKMMSDFHSO-CABZTGNLSA-N 236.290 1.440 0 40 BDAB CNC[C@H]1CCN(C(=O)c2ccc(OC)cc2)C1 71143983 YDJKKUJJHPJNGA-LLVKDONJSA-N 248.326 1.377 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2cc(C)cc(C)c2)C1 71144033 KPTZBEITCOCPAC-ZDUSSCGKSA-N 246.354 1.985 0 40 BDAB CC(C)CNC(=O)NC1(C(=O)O)CCCCC1 22170290 MAUAMGVLSZWRMD-UHFFFAOYSA-N 242.319 1.729 0 40 BDAB CC(C)=CC(=O)N1CCC(OCCCN)CC1 94071166 QRZPDJXRFQRADQ-UHFFFAOYSA-N 240.347 1.309 0 40 BDAB Cc1cc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)[nH]n1 71821248 FXBHYFIUTOJXDZ-VXGBXAGGSA-N 249.314 1.502 0 40 BDAB CCc1ccc(-c2cc(N)c(=O)[nH]n2)cc1 19949647 QXIVSBBGEVTBQZ-UHFFFAOYSA-N 215.256 1.582 0 40 BDAB CCn1cc(CN2CCCSCC2)cn1 97058718 HWTWECHTTYRCAP-UHFFFAOYSA-N 225.361 1.842 0 40 BDAB COCCC(=O)N1c2ccccc2OC[C@H]1C 72532187 LAAJVPGIHRYAIQ-SNVBAGLBSA-N 235.283 1.837 0 40 BDAB O=C(O)[C@H]1NCCc2c1ccc(F)c2F 85017194 RMPDOHRUGBWSAK-VIFPVBQESA-N 213.183 1.236 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CSCC2=O)C1 95627042 ZPECVPFWOHWYSL-UHFFFAOYSA-N 243.328 1.539 0 40 BDAB COc1ccc2[nH]c3c(c2c1)C[C@@H](N)C3 74210293 CDQWCODTCBODIH-SSDOTTSWSA-N 202.257 1.602 0 40 BDAB Cc1cc(C(=O)NCCc2ccccc2)n(C)n1 28577115 YGPIVZXWMJEBSS-UHFFFAOYSA-N 243.310 1.701 0 40 BDAB CCn1ccc(C(=O)Nc2nccc(C)n2)n1 27971207 NLJGTTBXOPAALH-UHFFFAOYSA-N 231.259 1.254 0 40 BDAB COc1ccc(CNN)cc1Br 21957293 MUJQNYGBNJPDPP-UHFFFAOYSA-N 231.093 1.421 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)c2cccc(F)c21 62712380 LLMVDBFCIRJJJE-SSDOTTSWSA-N 223.203 1.360 0 40 BDAB O=C1N(c2ccsc2)CC[C@]12CCNC2 306139870 UDADNWYEQNAHOS-NSHDSACASA-N 222.313 1.465 0 40 BDAB CN1CC[C@H](c2ccc(F)cc2)[C@H](CO)C1 34381260 CXRHUYYZISIIMT-WCQYABFASA-N 223.291 1.853 0 40 BDAB in-vitro COC(=O)[C@@H]1CC[C@](C)(C(C)(C)O)OC1(C)C 3845851 OHUHEQCNAGNRAL-TVQRCGJNSA-N 244.331 1.894 0 40 BDAB biogenic COc1ccc(OC)c2c1CCC(=O)N2 39319621 DTISIMIVIVPNEX-UHFFFAOYSA-N 207.229 1.589 0 40 BDAB O=C(O)c1cn(Cc2ccccc2)nc1C(=O)O 219729972 VOQWTNQELSOFOY-UHFFFAOYSA-N 246.222 1.328 0 40 BDAB CN(C(=O)Cn1ccccc1=O)c1ccccc1 36395335 LUGNPTSHDSZVNL-UHFFFAOYSA-N 242.278 1.511 0 40 BDAB Cn1nccc1CNc1cnn(CC(F)F)c1 121684798 KMZSHDZRXLMZBV-UHFFFAOYSA-N 241.245 1.494 0 40 BDAB O[C@H]1CCC=CCC[C@H]1N1CCOCC1 536954790 MFKWRYOIVPEJQW-NEPJUHHUSA-N 211.305 1.178 0 40 BDAB O=C(O)[C@H]1CCc2nnn(C3CCCC3)c2C1 536948760 QCVDTIKTDICWMG-QMMMGPOBSA-N 235.287 1.583 0 40 BDAB Clc1ccc(OC[C@H]2CCCN2)nc1 51866235 WQFSMSUEFYRSCL-SECBINFHSA-N 212.680 1.866 0 40 BDAB COc1ccc(CN[C@@H]2CCC[C@H]2N)cc1 218872202 QSSMZORTYZYQMX-CHWSQXEVSA-N 220.316 1.665 0 40 BDAB CCc1nnc(Sc2ccc(N)cc2)n1N 70462267 FAIDSCFWCWRZOF-UHFFFAOYSA-N 235.316 1.288 0 40 BDAB COc1cccc2c(=O)c(C(C)=O)c[nH]c12 38435622 ZHVHEKLFLLQIBQ-UHFFFAOYSA-N 217.224 1.739 0 40 BDAB NC(=O)[C@H](N)c1ccccc1C(F)(F)F 37460229 LFFBTDXSWRJSRF-SSDOTTSWSA-N 218.178 1.191 0 40 BDAB O=C(N1CCC(O)CC1)C1(c2ccccc2)CC1 32732183 KXVSQOUJNIPQTD-UHFFFAOYSA-N 245.322 1.702 0 40 BDAB CC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C)C(C)C 33028669 ABKLJTDTLCDEEK-ZYHUDNBSSA-N 240.347 1.548 0 40 BDAB O=C1NCCCC[C@@H]1N1CCc2ccccc2C1 10034821 ZAAZDNWGVATVCS-AWEZNQCLSA-N 244.338 1.713 0 40 BDAB CCOc1cc(N2CCCC[C@@H]2CO)ncn1 79438816 FQLJVQFYGSWXQP-SNVBAGLBSA-N 237.303 1.227 0 40 BDAB C[C@H]1Cc2c(nc(=O)n(-c3ccccc3)c2N)O1 44787391 PVKIDSYPUUJHMJ-QMMMGPOBSA-N 243.266 1.138 0 40 BDAB C[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)O 61411444 NFSJHJYFIRAVFP-QMMMGPOBSA-N 244.250 1.438 0 40 BDAB Cc1ccccc1-c1nc2nccnc2c(=O)o1 71255919 YCWSFKYJIXIYBA-UHFFFAOYSA-N 239.234 1.953 0 40 BDAB CCN(CCN)[C@H]1CCN(Cc2ccccc2)C1 79393575 NXPHMJZNKNRPJY-HNNXBMFYSA-N 247.386 1.542 0 40 BDAB CCNC(=O)[C@H](C)Oc1cccc(OC)c1 41288508 CCNZWRKMHRTTCE-VIFPVBQESA-N 223.272 1.599 0 40 BDAB CC[C@H](C)[C@@H](N)CN(C)CCc1ccncc1 48260176 MSXXWKCWHXGNDA-JSGCOSHPSA-N 235.375 1.929 0 40 BDAB Cc1csc(CNC(=O)Nc2ncco2)n1 195572700 CJJZHSATXSIQBE-UHFFFAOYSA-N 238.272 1.761 0 40 BDAB Cc1ccc(C(=O)N2CCN(C)C[C@@H]2C)cn1 89652188 ASYWLFYRZASFRE-NSHDSACASA-N 233.315 1.166 0 40 BDAB Cc1nc(O)cc(C(=O)O)c1Br 82345123 LRXQUYBDXJDEGM-UHFFFAOYSA-N 232.033 1.556 0 40 BDAB CS(=O)(=O)c1ccc(CN)c2ccccc12 85391377 PSCORSGAMMQEQF-UHFFFAOYSA-N 235.308 1.702 0 40 BDAB CC(=O)N1CC[C@H](c2nc3ccccc3n2C)C1 49171232 MMYNAXKXRYOHOA-NSHDSACASA-N 243.310 1.909 0 40 BDAB biogenic,in-vitro CN1CCC[C@](O)(CN(C)C2CCCCC2)C1 41124016 LSJPAXOHVZTAFI-CQSZACIVSA-N 240.391 1.708 0 40 BDAB O=C(NC1CCCC1)OC[C@@H]1CCCCN1 87314702 HIFDOJBJIARSMR-NSHDSACASA-N 226.320 1.797 0 40 BDAB Nc1ccc([C@@H]2CNC(=O)C2)c(C(F)(F)F)c1 199777791 SLOLKZZCVRLLSE-LURJTMIESA-N 244.216 1.891 0 40 BDAB CCn1cc(C(=O)OCc2cncs2)cn1 97235101 OWWWRFYRVZLTLC-UHFFFAOYSA-N 237.284 1.717 0 40 BDAB CSc1nc(Cl)c2cnn(CCO)c2n1 95629777 JWDOICBPTRHIIB-UHFFFAOYSA-N 244.707 1.194 0 40 BDAB CN(Cc1ccncc1)C1(C(N)=O)CCCC1 93214861 JEKANXSBFUVYKL-UHFFFAOYSA-N 233.315 1.312 0 40 BDAB Nc1nncc2cc(Br)ccc12 90550076 SXMUAARRELQZJP-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB CC[C@H](O)CN(C)c1cnnc2ccccc12 95097471 HGBQAQIFEFQGJG-JTQLQIEISA-N 231.299 1.837 0 40 BDAB Cn1c(S(=O)(=O)O)nc2cccc(Cl)c21 95532039 RYXSBYNESXPFOJ-UHFFFAOYSA-N 246.675 1.473 0 40 BDAB CN(C)C(=O)C[C@](C)(O)c1ccc(F)s1 242400330 AUOYZPKFYOLHQL-JTQLQIEISA-N 231.292 1.573 0 40 BDAB COC(=O)[C@H]1CCc2cnn(C(C)C)c2C1 261196757 TVZJJBVBCRAYTL-VIFPVBQESA-N 222.288 1.742 0 40 BDAB CC1=CN2C(C(C)C)=C(C(=O)O)N[C@@H]2S1 352067576 DCGOWRCIGVYIHW-JTQLQIEISA-N 226.301 1.736 0 40 BDAB O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1 17111120 NCTFZUUDZXRELF-UHFFFAOYSA-N 220.253 1.805 0 40 BDAB CCOC(=O)C1CCN(C(=O)C(C)C)CC1 29801 VFIZMYIUCZCNOI-UHFFFAOYSA-N 227.304 1.444 0 40 BDAB CCOC(=O)CS[C@@H](C)c1nnc(C)o1 66408790 PUCQFPBIQZDSEJ-LURJTMIESA-N 230.289 1.735 0 40 BDAB Cc1noc([C@@H]2CCN(C(=O)C(C)(C)C)C2)n1 72361335 KPABGLYOPPHSHQ-SECBINFHSA-N 237.303 1.740 0 40 BDAB CC(C)C(=O)N1CCC[C@@H]1c1nncn1C 72361246 MKORUYPFAZDONC-SECBINFHSA-N 222.292 1.135 0 40 BDAB COCC(=O)Nc1ccc2c(C)n[nH]c2c1 91835329 GVKIXPPZDTXJKU-UHFFFAOYSA-N 219.244 1.456 0 40 BDAB NCc1ccc2c(Br)n[nH]c2c1 89195976 AMIUBFWDZLKGHR-UHFFFAOYSA-N 226.077 1.784 0 40 BDAB CCCO[C@@H]1CNC[C@@H](CCC(=O)O)C1 95347934 PUYQLKBEBLRLFW-UWVGGRQHSA-N 215.293 1.256 0 40 BDAB O=C(NO[C@H]1CCCCO1)c1ccccc1O 60333146 UPPOYRAJPNVUFC-NSHDSACASA-N 237.255 1.580 0 40 BDAB COCCCCCSc1n[nH]c(=O)n1C 96428847 RRXRRNIFHIYFKS-UHFFFAOYSA-N 231.321 1.017 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2C[C@]21CO 642879993 ITRGGDHJGGBFKV-CABZTGNLSA-N 227.304 1.768 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H]2C[C@H]21 258102012 XWYCDIFYBQURGO-KXUCPTDWSA-N 227.304 1.624 0 40 BDAB CO[C@]1(CO)CCN(C(=O)OC(C)(C)C)C1 258156972 XXRZYWCOLXWUBH-LLVKDONJSA-N 231.292 1.005 0 40 BDAB O=C(c1ccc(F)cc1)N1CCN2CCC[C@@H]2C1 27932117 VSSQENKHBSPCNR-CYBMUJFWSA-N 248.301 1.746 0 40 BDAB C[C@@H](CC(=O)Nc1ccccc1)C(=O)O 5641404 WOTSYQVYXBEKOX-QMMMGPOBSA-N 207.229 1.736 0 40 BDAB COC(=O)/C=C1\Sc2ccccc2NC1=O 18117960 MGAINRJZMKQGDQ-TWGQIWQCSA-N 235.264 1.788 0 40 BDAB CCC1CCC(N[C@H]2CCS(=O)(=O)C2)CC1 19899749 CDJXPOMZVDLVJP-MCIGGMRASA-N 245.388 1.732 0 40 BDAB OC[C@H]1CNCC[C@H]1c1ccc(F)cc1 21984202 IBOPBHBOBJYXTD-PWSUYJOCSA-N 209.264 1.511 0 40 BDAB in-vitro C/C=C/C(=O)N1CC[C@@H](Oc2ccc(C)cn2)C1 253475894 ZKZJMBNAUKHZMY-AAOUONPWSA-N 246.310 1.946 0 40 BDAB CCn1ccn(-c2ccccc2F)c(=O)c1=O 2086945941 LYJMPKXUEFXUCA-UHFFFAOYSA-N 234.230 1.158 0 40 BDAB O=C(NC1CC1)c1ccc(O[C@@H]2CCOC2)nc1 225709416 BNGYIHWVRHKEDK-LLVKDONJSA-N 248.282 1.142 0 40 BDAB COCC(=O)Nc1ccc(F)c(NC(C)=O)c1 25511578 HNMMIPAHWPEAAK-UHFFFAOYSA-N 240.234 1.369 0 40 BDAB Nc1nn(CC(F)F)cc1Br 20348914 IAGSVTWZLHIZRX-UHFFFAOYSA-N 226.024 1.493 0 40 BDAB Cc1cn([C@@H]2CCCCO2)c(=O)nc1NO 1699710 OEXWTUNIEKOPOP-QMMMGPOBSA-N 225.248 1.052 0 40 BDAB C[C@@]12CC(=O)O[C@H](C1)C(=O)c1ccccc12 1714482 GTGLATDHGHBEQJ-MFKMUULPSA-N 216.236 1.846 0 40 BDAB O=C(O)[C@@H](C[C@@H]1CCCN1)C(F)(F)F 2585386 MQCUMEAGVJMGBO-NTSWFWBYSA-N 211.183 1.392 0 40 BDAB C[C@@H](NC(=O)C1CC1)[C@H](O)c1ccccc1 6176222 BRGUUYJJRUZUIE-SKDRFNHKSA-N 219.284 1.635 0 40 BDAB CC[C@H](CNC(C)=O)N1CCc2ccccc2C1 46246616 FEPNANOOIDOAJL-OAHLLOKOSA-N 246.354 1.959 0 40 BDAB Cc1ccccc1[C@H]1CNC[C@H]1C(=O)O 56958520 PLUOWDZCCZMKBL-GHMZBOCLSA-N 205.257 1.383 0 40 BDAB CCC/N=c1/ssc(=O)n1CCC 104039191 DYWXBQNBFKMWCC-VQHVLOKHSA-N 218.347 1.692 0 40 BDAB CCc1nnc(NC(=O)CCCC(=O)O)s1 569918 ZEEIHJGGEZOCSH-UHFFFAOYSA-N 243.288 1.294 0 40 BDAB CCn1nnc(NC(=O)c2ccc(C)c(C)c2)n1 557384 OZMXZYZFDSGOQN-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1 12398406 ZHMPLFDIQHWTAV-UHFFFAOYSA-N 233.193 1.265 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H](C)Cn1ccnc1 42533417 QELWLZUVOUEGIM-ZJUUUORDSA-N 209.293 1.434 0 40 BDAB COc1cc(OC)cc([C@@H]2C[C@@H]2CN)c1 54586904 LGXSZDLANONVOM-SKDRFNHKSA-N 207.273 1.766 0 40 BDAB CNC(=O)c1cccc(NC(=O)NC2CC2)c1 43689993 ZBBVVIWQLFCZBA-UHFFFAOYSA-N 233.271 1.330 0 40 BDAB C[C@H](NC/C=C/c1ccccc1)C(=O)O 35388934 UGDJYVPCNYFVAO-YVFTVSHDSA-N 205.257 1.763 0 40 BDAB CCCNC(=O)COC(=O)c1ccc(C)cc1 57487350 WYHVYNNLFDPPMH-UHFFFAOYSA-N 235.283 1.678 0 40 BDAB CC(C)C[C@@](N)(C(=O)O)c1ccccc1 2046043 MKHYJHOWNHXJAH-LBPRGKRZSA-N 207.273 1.971 0 40 BDAB O[C@@H]1C[C@@]2(CCNC2)Oc2ccccc21 36141593 GMLFJRPDEDTWNR-ZYHUDNBSSA-N 205.257 1.235 0 40 BDAB CCOC1=CC(=O)N(c2ccccc2)C1 6439402 WTYYLYOKLMVCDC-UHFFFAOYSA-N 203.241 1.954 0 40 BDAB COC(=O)c1nc2ccc(C)cn2c1OC 6668589 MHLDQRLUIXUOTF-UHFFFAOYSA-N 220.228 1.438 0 40 BDAB CCN1CCO[C@@H](CNCc2cccnc2C)C1 69658759 JWZDATXGZRCYDU-AWEZNQCLSA-N 249.358 1.200 0 40 BDAB Cc1cccc(C(=O)Nc2nc[nH]n2)c1 17886279 ZUXVVVNCVODGOC-UHFFFAOYSA-N 202.217 1.365 0 40 BDAB COC(=O)c1cccc(O[C@H]2CCCNC2)c1 14631693 BHIOYRICHYKEPK-LBPRGKRZSA-N 235.283 1.604 0 40 BDAB in-vitro O=C(O)CCNc1cccc(Br)n1 82309242 CECVZFZBEGRZND-UHFFFAOYSA-N 245.076 1.731 0 40 BDAB CC(C)=CCN1CCC[C@@H]1Cn1cncn1 69840815 XVYUKXUYTAKXNB-GFCCVEGCSA-N 220.320 1.709 0 40 BDAB CCN(C)c1ccccc1NC(=O)c1cn[nH]n1 71896709 HWFSYICBDSVTRQ-UHFFFAOYSA-N 245.286 1.513 0 40 BDAB Cc1n[nH]c(C(F)(F)Cl)c1C(=O)O 75767011 JKIBCUBDWMUBAN-UHFFFAOYSA-N 210.567 1.704 0 40 BDAB CCc1nc(CN2CCS[C@@H](CC)C2)no1 76072232 PPJMFFJJEXVKNV-VIFPVBQESA-N 241.360 1.959 0 40 BDAB COC(=O)C(C)(C)Cn1c(=O)[nH]c2ccccc21 72233465 CYQNSQONFCOIRN-UHFFFAOYSA-N 248.282 1.529 0 40 BDAB COc1ccc(C(=O)OC[C@@H]2CCC(=O)N2)cc1 97028419 UDYKRLYCTNZJAL-JTQLQIEISA-N 249.266 1.131 0 40 BDAB COCCCOn1nnc2ccc(Cl)cc21 97114829 GZZKJUABRYYEFS-UHFFFAOYSA-N 241.678 1.550 0 40 BDAB C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)CCC2 25262890 SNBCKEXOHFUPSU-QMMMGPOBSA-N 247.298 1.171 0 40 BDAB COC(=O)c1cccc([S@](C)(=N)=O)c1 114679225 ZCHYRMLFEIFTTR-CQSZACIVSA-N 213.258 1.509 0 40 BDAB Nc1ccc(C(=O)NCCN2CCCC2)cc1 35663375 UZKAUYQJRVDEAV-UHFFFAOYSA-N 233.315 1.094 0 40 BDAB CCc1ccc([C@H]2CNC[C@@H]2C(=O)OC)cc1 67173401 JCSGJWKPOAXMPM-OLZOCXBDSA-N 233.311 1.725 0 40 BDAB CCN(CC)C[C@@H](N)Cc1ccccc1 39141005 RKXCHDNBGAKTES-ZDUSSCGKSA-N 206.333 1.898 0 40 BDAB c1ncn2c1CNC[C@@H](COCC1CC1)C2 306139137 SQFNGOOMQCECFI-LLVKDONJSA-N 221.304 1.029 0 40 BDAB CCOc1ccc(CC)cc1S(N)(=O)=O 39315208 TXIKDVWSRQGUCE-UHFFFAOYSA-N 229.301 1.295 0 40 BDAB CCCc1nc(CN2CCCC2=O)no1 72329943 DIAWSXMREIEUOG-UHFFFAOYSA-N 209.249 1.145 0 40 BDAB COCCCn1cnc2cc(C(=O)O)ccc21 31772034 HBBGWLFHAGOMRG-UHFFFAOYSA-N 234.255 1.771 0 40 BDAB CCCNC(=O)Nc1ccn(CCCOC)n1 77504079 DNGCUQUOGXEAIU-UHFFFAOYSA-N 240.307 1.451 0 40 BDAB O=C(OCc1ccccc1)N1CC=C[C@@H](O)C1 34002591 LQFYFSOPRCBOMO-GFCCVEGCSA-N 233.267 1.556 0 40 BDAB COCCO[C@H]1CN[C@H](CC(C)C)C1 217864971 JGNBTESGAWQZKP-GHMZBOCLSA-N 201.310 1.426 0 40 BDAB O=C(Cn1cncn1)NC1CCCCCC1 32668044 YLVIFNFKSZVNPJ-UHFFFAOYSA-N 222.292 1.117 0 40 BDAB Cc1noc(C(F)(F)Cl)c1C(=O)O 74942707 BXKXJRCQMBAASX-UHFFFAOYSA-N 211.551 1.969 0 40 BDAB in-vitro COCc1cccc(C(=O)N[C@@H](C)COC)c1 39984888 QTFYSVQEEDBWFV-JTQLQIEISA-N 237.299 1.598 0 40 BDAB COc1cccc([C@@H](CO)N(C)C)c1OC 70453272 ZNDPEDUPOZHMTK-SNVBAGLBSA-N 225.288 1.299 0 40 BDAB O=C(O)[C@@H]1CC[C@]2(C1)SCCC[S@@]2=O 217906148 HVLDNISSDAHJJI-CMCSKWMBSA-N 234.342 1.453 0 40 BDAB O=C(O)c1nc[nH]c1-c1ccc(F)cc1 71509926 DZLZSFHABDBNJS-UHFFFAOYSA-N 206.176 1.914 0 40 BDAB CCOC(=O)[C@@H](N)[C@](C)(CC)N1CCCC1 72210575 BJAFAAUYHPMRIT-PWSUYJOCSA-N 228.336 1.141 0 40 BDAB CC(C)(C)C(=O)CNC(=O)C(F)(F)F 72206833 AJOLSLMGKXWLDF-UHFFFAOYSA-N 211.183 1.280 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1cc(=O)[nH]c(C)n1 72381460 NKPUISKDLTVAGB-LLVKDONJSA-N 235.287 1.152 0 40 BDAB COC(=O)c1ccc(N2CCCC2=O)cc1C 199821115 ZFHNYADUCPHGMH-UHFFFAOYSA-N 233.267 1.908 0 40 BDAB COC(=O)c1ccc(Cc2ccco2)n1C 226031130 NZCWKWIRZFILMM-UHFFFAOYSA-N 219.240 1.996 0 40 BDAB O=C(NCCc1cccs1)c1cc(O)ncn1 225525609 POKLWZQBDSQLBI-UHFFFAOYSA-N 249.295 1.216 0 40 BDAB COc1ccc(C(=O)c2ccncc2N)cc1 199712272 YDYJXBWJWLLVLZ-UHFFFAOYSA-N 228.251 1.903 0 40 BDAB CCOC(=O)[C@H]1CNc2ccccc2[C@@H]1O 40442432 LFXQLXMPVMMMHL-ONGXEEELSA-N 221.256 1.325 0 40 BDAB O=C(NCCc1ccc[nH]1)[C@H]1C[C@@H]1C1CC1 89352147 GFUMRGANHLDWAQ-NEPJUHHUSA-N 218.300 1.720 0 40 BDAB COC(=O)c1ccnc([C@@H]2CCCCC(=O)N2)c1 85385373 MPTMPCRNKFYAHX-JTQLQIEISA-N 248.282 1.600 0 40 BDAB COC(Cn1nccc1Br)OC 199794535 NZTDDBHMEYEHIA-UHFFFAOYSA-N 235.081 1.265 0 40 BDAB c1ccc2c(NCc3cc[nH]n3)ncnc2c1 40436303 ZPEUQNZPQDOSLZ-UHFFFAOYSA-N 225.255 1.965 0 40 BDAB OCCc1cn(CCCF)nc1C(F)(F)F 195553212 WNXNZVAHMLZJJW-UHFFFAOYSA-N 240.200 1.796 0 40 BDAB COc1cc2c(cc1OC)[C@@H](NN)CC2 199538542 XZLXTSOWYDGIMS-VIFPVBQESA-N 208.261 1.154 0 40 BDAB N[C@@H]1CCN(Cc2cc(-c3ccccc3)[nH]n2)C1 96523482 GFAYNXBTNLEPCX-GFCCVEGCSA-N 242.326 1.610 0 40 BDAB CCCN(CC(N)=O)[C@H]1C[C@H](OCC)C1(C)C 96419651 JLFQTWKWPAQSQK-QWRGUYRKSA-N 242.363 1.387 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1cc(F)cc(F)c1 97900470 CVNSCRDTIOTXQR-RNCFNFMXSA-N 241.281 1.868 0 40 BDAB Cc1ccoc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2 96058539 LGEQIPRVIPMLIO-MNOVXSKESA-N 234.299 1.555 0 40 BDAB C1CO[C@H]2CCNC[C@@]2(COCC2CC2)C1 96039920 DTKGAAOGOXOWRT-QWHCGFSZSA-N 225.332 1.572 0 40 BDAB O[C@H]1CCCC[C@@H]1NCc1cncc(F)c1 230940643 GFIYSZRQHLQOOT-RYUDHWBXSA-N 224.279 1.614 0 40 BDAB COCCNC(=O)N1CC2(CC2)c2ccccc21 98012747 REDROFYJSVSCBJ-UHFFFAOYSA-N 246.310 1.894 0 40 BDAB CCn1nc(C)cc1NCc1cnn(C)c1 256055261 ZYWJAMBFWKWBKG-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Cc1c(C(=O)O)ccn1-c1ccncc1 257197701 GQLHWARJQHADAM-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB c1cnc(OCC[C@@H]2CCOC3(CNC3)C2)cn1 253596987 YVIVPVWIUQTZIR-LLVKDONJSA-N 249.314 1.014 0 40 BDAB CCOC(=O)c1cn(C)nc1COCC(F)F 575441385 KKHXFXZVLHYXMI-UHFFFAOYSA-N 248.229 1.379 0 40 BDAB Cc1nc2c(Br)cnc(O)c2o1 575444817 SECVYZYKNKVGJA-UHFFFAOYSA-N 229.033 1.999 0 40 BDAB CSCC(=O)NC(=O)NC1CCCC1 47895591 WKGYDAPRWGYVES-UHFFFAOYSA-N 216.306 1.118 0 40 BDAB CN(C)C(=O)c1ccccc1OC(F)F 57027127 INYSKTNVXWPMFY-UHFFFAOYSA-N 215.199 1.990 0 40 BDAB COC(=O)c1ccc(CN2CCC2)cc1 66309565 GIFCQJYIDPAYMV-UHFFFAOYSA-N 205.257 1.679 0 40 BDAB CCN(C(=O)c1ccnc(N(C)C)c1)C1CC1 58406402 DNKAOYMUDDJHRU-UHFFFAOYSA-N 233.315 1.772 0 40 BDAB CCN(CC(=O)O)[C@@H](C)c1cccc(O)c1 83411028 GREZPZDUPYGXEE-VIFPVBQESA-N 223.272 1.860 0 40 BDAB Cn1cc(-n2cc(C3CCC3)nn2)cn1 899718352 IYMRGKRNIIMYEU-UHFFFAOYSA-N 203.249 1.268 0 40 BDAB Nc1ccc(OC(F)(F)F)c(F)c1N 169800710 IOQZBDBWKKRHAU-UHFFFAOYSA-N 210.130 1.889 0 40 BDAB CCn1cc(C(=O)N2CCC[C@@H](C)C2)c(N)n1 1548919367 MHTBZRAXFQTHKP-SECBINFHSA-N 236.319 1.357 0 40 BDAB O=Cc1ncn2ccc(Br)cc12 115119249 XSWCQGIQZQGOIA-UHFFFAOYSA-N 225.045 1.909 0 40 BDAB O=C(Cn1cnnn1)c1ccccc1Cl 116846067 QNEUPDOKMWBPGA-UHFFFAOYSA-N 222.635 1.209 0 40 BDAB Cc1csc(C(=O)N[C@@H]2CC[C@H]2O)c1 335569974 XGUSMZRHEJFMBD-HTQZYQBOSA-N 211.286 1.310 0 40 BDAB O[C]1C=CC(=c2cc3c(s2)=C=C(O)C=C3)C=C1 1570001719 RVAQBVPJKLHMAF-UHFFFAOYSA-N 241.291 1.777 0 40 BDAB COC(=O)CCc1nc2cc(C)ccc2[nH]1 11735082 BLXDZIKEHVJTIQ-UHFFFAOYSA-N 218.256 1.977 0 40 BDAB Cc1cc(CSCCC(=O)O)no1 12398788 HOQDTGRPMZYLNW-UHFFFAOYSA-N 201.247 1.691 0 40 BDAB COC(=O)c1ccnn1CC(F)(F)C(F)F 12396064 ADICALDFFCDNBR-UHFFFAOYSA-N 240.156 1.570 0 40 BDAB O=C(O)/C=C/C(=O)N[C@@H]1CCCc2ccccc21 16972983 YJOHDCRTUHAMIU-IDVQTMNDSA-N 245.278 1.821 0 40 BDAB COc1cccc(-c2cc3c(=O)[nH]ncn3n2)c1 16972658 RKXXUXIMXWBYNU-UHFFFAOYSA-N 242.238 1.093 0 40 BDAB NC/C(Br)=C\Br 17299574 MPVYZQSMFBPMSE-HNQUOIGGSA-N 214.888 1.576 0 40 BDAB Cc1ccc(N2C[C@H](CN)OC2=O)cc1 19669045 XVUWQPJEQJZHGA-JTQLQIEISA-N 206.245 1.279 0 40 BDAB O=C(O)Cc1cc(F)c(F)c(F)c1F 2382108 YCVZGEGNCVLVBM-UHFFFAOYSA-N 208.110 1.870 0 40 BDAB CCCN1CCC(NCCCOC)CC1 20142167 XORGBNIVTNWABY-UHFFFAOYSA-N 214.353 1.487 0 40 BDAB CN(C)c1ncccc1CN[C@H]1CCCC[C@H]1O 828627104 WEDKDWTWMQOFGW-QWHCGFSZSA-N 249.358 1.541 0 40 BDAB COCC(=O)N1CCC(c2ccncc2)CC1 19695492 CWFAEMDFCIMMHO-UHFFFAOYSA-N 234.299 1.434 0 40 BDAB Cc1ccc(OC2C[C@@H]3CC[C@H](C2)N3C)nn1 585651464 NSEGRUOYDPHJLS-FOSCPWQOSA-N 233.315 1.789 0 40 BDAB COCCNC(=O)CCc1cccc(F)c1 40017268 IMDWCTPMMXDGFJ-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB COC(=O)c1cccc(NC(=O)c2cc[nH]n2)c1 45760 JXXBHLOWHOBWGV-UHFFFAOYSA-N 245.238 1.449 0 40 BDAB CC(C)CNC(=O)Nc1ccc(N(C)C)nc1 40487729 YYXPBFPZLCDYCU-UHFFFAOYSA-N 236.319 1.925 0 40 BDAB Cc1ncsc1C(=O)N1C[C@@H](C)O[C@H](C)C1 40529590 LYFHZXULKYLIQX-HTQZYQBOSA-N 240.328 1.701 0 40 BDAB Nc1ncnc2c1cnn2C1CCCCC1 1562359 NMRKXWXGVJSXML-UHFFFAOYSA-N 217.276 1.914 0 40 BDAB O=c1nc(Oc2ccccc2)nc2cnccn12 1565097 FATDEFZNCKYLAE-UHFFFAOYSA-N 240.222 1.277 0 40 BDAB CCC(=O)Nc1cc(-n2cnnn2)ccc1OC 101205089 VGJNMIFNSYUQQN-UHFFFAOYSA-N 247.258 1.019 0 40 BDAB CCc1noc(-c2ccc(CCN)cc2)n1 36908816 YNPIXLIBKJGSSR-UHFFFAOYSA-N 217.272 1.800 0 40 BDAB in-vitro O=C(O)c1nn(-c2ccccc2)cc1CCCO 32627071 JGAJNNPQJDMOAG-UHFFFAOYSA-N 246.266 1.495 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CCC[C@@H](N)C2)cc1F 41028278 QSQFMXMPZNRLNR-LLVKDONJSA-N 236.290 1.697 0 40 BDAB C=CN(c1ccccc1)c1nc(O)nc(O)n1 8617778 BVHPJPFGJVGSCB-UHFFFAOYSA-N 230.227 1.564 0 40 BDAB CCC(=O)Nc1ccc(N2CCOCC2)cn1 32905260 ICDUIAJPGBVAJX-UHFFFAOYSA-N 235.287 1.267 0 40 BDAB CCN(CCOC)c1nc(N)cs1 103694469 GKTPKRMSLXIJFW-UHFFFAOYSA-N 201.295 1.198 0 40 BDAB O=C1CC(=O)CC(c2ccc(O)cc2)C1 100551427 QONVYGBSHDIBRK-UHFFFAOYSA-N 204.225 1.798 0 40 BDAB O=NC=C1C=CN(CC(=O)N2CCCCC2)C=C1 103756475 ZBPKQXUCWINKHF-UHFFFAOYSA-N 247.298 1.992 0 40 BDAB Cc1nnc(O)c2nn(-c3ccc(F)cc3)cc12 20272366 LLRZKXUKDQELNN-UHFFFAOYSA-N 244.229 1.969 0 40 BDAB CC[C@H](C)C(=O)N[C@H](C)Cn1cccn1 42368559 YSBDESGXRJRPJW-VHSXEESVSA-N 209.293 1.434 0 40 BDAB CC[C@@H]1CN([C@@H]2CCN(C)C2=O)CCS1 76071971 RXESVYREDFPZJP-NXEZZACHSA-N 228.361 1.045 0 40 BDAB CCOC(=O)C[S@@](=O)c1ccccc1 34569160 HVVJMTVECSPOGD-AWEZNQCLSA-N 212.270 1.357 0 40 BDAB in-vitro O=C(NCCn1ccnc1)Nc1ccccn1 43311575 DSPRIRQGOBYNLX-UHFFFAOYSA-N 231.259 1.100 0 40 BDAB COC(=O)[C@H](N)Cc1cccc(Cl)c1 57496998 HTDYPZMXWSPHDI-SECBINFHSA-N 213.664 1.383 0 40 BDAB Cc1cc(CNC[C@@H]2CNc3ccnn3C2)no1 58308825 ULWNMZASPYWYRU-SNVBAGLBSA-N 247.302 1.011 0 40 BDAB COCCNC(=O)c1c(C)oc(C)c1C 12979133 OHDMKXHPHKVIKX-UHFFFAOYSA-N 211.261 1.581 0 40 BDAB C[C@H](O)[C@@H](c1ccccc1)N1CCOCC1 13008440 NVJATWLYUZOFEA-AAEUAGOBSA-N 221.300 1.441 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)[C@H](C)CN1 38338226 WJTCHBVEUFDSIK-VXGBXAGGSA-N 204.317 1.869 0 40 BDAB in-vitro CCOC(=O)c1cnc(Cl)cc1NC 63110892 DEAFVBVKIMXSND-UHFFFAOYSA-N 214.652 1.953 0 40 BDAB C[C@H](N)[C@@H]1CCCCN1C(=O)c1ccncc1 63193432 UOUPBGCZAGQZKH-JQWIXIFHSA-N 233.315 1.424 0 40 BDAB O=C1CC/[N+](=C\c2ccccc2Cl)N1 5277854 ASFHFVPOPIEDAV-NTUHNPAUSA-O 209.656 1.206 0 40 BDAB NC(=O)CSc1nnc(C2CCCCC2)o1 6374259 IVSVSXTZWUPNTE-UHFFFAOYSA-N 241.316 1.695 0 40 BDAB C[C@H]1CCCN(CC(=O)NCc2ccco2)C1 14193733 KAZUEJVJKUDNMB-NSHDSACASA-N 236.315 1.628 0 40 BDAB CCOCCN1CC[C@H](OC(C)=O)[C@@H](C)C1 6576970 MHUCZGOYYLQXQM-JQWIXIFHSA-N 229.320 1.296 0 40 BDAB COc1cc(C)c(NC(C)=O)cc1OC 14712974 DOAZCNFFWXBSQR-UHFFFAOYSA-N 209.245 1.971 0 40 BDAB COC(=O)c1ccc(OC(F)(F)F)c(CN)c1 66325573 CRDLSXWMAFDDGH-UHFFFAOYSA-N 249.188 1.831 0 40 BDAB Cn1cnnc1CCc1cccc(N)c1 82531760 JLTCDSXMGJZBBV-UHFFFAOYSA-N 202.261 1.183 0 40 BDAB CCCn1c(S)nnc1Cn1ccc(C)n1 7263286 KLOVDHGOKAFWLN-UHFFFAOYSA-N 237.332 1.530 0 40 BDAB NC(=O)c1ccc(-c2nc(C3CC3)no2)cc1 78593656 NBUZANLRSCJGJM-UHFFFAOYSA-N 229.239 1.713 0 40 BDAB Cc1cccc(NCC(=O)NC2CC2)c1C 9379344 TZLPRGMRGJAKDG-UHFFFAOYSA-N 218.300 1.994 0 40 BDAB CC(C)NC(=O)C1CCN(Cc2ccc[nH]2)CC1 97105596 PUROQHNKEJRDIB-UHFFFAOYSA-N 249.358 1.751 0 40 BDAB Cc1cnc(CS(=O)(=O)C2CCCC2)cn1 97164785 ZXCPBNUYGTYNKO-UHFFFAOYSA-N 240.328 1.642 0 40 BDAB Cc1cccc(NC(=O)C(=O)Nc2cc[nH]n2)c1 97117590 CMUHZIQEIUVRIA-UHFFFAOYSA-N 244.254 1.295 0 40 BDAB CCCNc1ncc(CNC2CC2)cn1 62717701 NVXMJKIGDNCEID-UHFFFAOYSA-N 206.293 1.551 0 40 BDAB COC(=O)c1nc(Cl)cc(C2CC2)n1 85446748 GQRDUGYJMFDMAW-UHFFFAOYSA-N 212.636 1.794 0 40 BDAB CCN(CC)C(=O)C[S@](=O)CC1CCCC1 95986527 AEZAZZCILDIFPO-INIZCTEOSA-N 245.388 1.794 0 40 BDAB COCCOCCn1ncc(Cl)c1C 95939560 KJKAMJKQIJBPIW-UHFFFAOYSA-N 218.684 1.508 0 40 BDAB CC(=O)N=[S@](=O)(O)c1ccc(N)cc1 66348155 HVBWWYDIGJTFPA-UHFFFAOYSA-N 214.246 1.115 0 40 BDAB CCCNC(=O)NC(=S)c1cccnc1 408729429 BJZTZBNICQBWIP-UHFFFAOYSA-N 223.301 1.466 0 40 BDAB CCCCN(C)Cc1c(CN)cnn1C 408715518 BKQKXEXGIMCESE-UHFFFAOYSA-N 210.325 1.111 0 40 BDAB CC(=O)NCCc1ccccc1NC(C)=O 3845159 LDKBGUZUTMSYBY-UHFFFAOYSA-N 220.272 1.324 0 40 BDAB biogenic CC(C)Cn1cc(NC(=O)CCC(=O)O)cn1 72209872 JHGCOXGDXJOTEC-UHFFFAOYSA-N 239.275 1.342 0 40 BDAB Fc1cccc2c1C1(CCNCC1)OC2 38673090 YICASNLCUNSMJA-UHFFFAOYSA-N 207.248 1.935 0 40 BDAB CCN1CCN(c2ccc([C@@H](C)N)c(C)n2)CC1 72224678 JWQJJTSCTPFFPZ-LLVKDONJSA-N 248.374 1.552 0 40 BDAB COC(=O)c1ccccc1CN1CCNC[C@@H]1C 39952491 RTTSGIMGUPFARD-NSHDSACASA-N 248.326 1.267 0 40 BDAB CCN1C(=O)CCc2cc(OCC(=O)O)ccc21 218784596 SWERWWIXMCARGY-UHFFFAOYSA-N 249.266 1.449 0 40 BDAB Cc1noc([C@@H]2CCCN(c3ncccn3)C2)n1 72357237 QIXGTVBLTZBYQP-SNVBAGLBSA-N 245.286 1.552 0 40 BDAB COC(=O)[C@H](C)CC1CCC(O)CC1 217776998 NTOUBVBXUIASPB-XNWIYYODSA-N 200.278 1.737 0 40 BDAB COc1ccc(N[C@@H]2CCC[C@H]2N)c(OC)c1 218877254 IBZZGXWTOISVDD-GHMZBOCLSA-N 236.315 1.996 0 40 BDAB C[C@@H]1CNCCN1Cc1c(F)cccc1F 71978824 BBGLPBXJJUZCQW-SECBINFHSA-N 226.270 1.759 0 40 BDAB CC1CCN(C[C@@H]2CCC(=O)N2C)CC1 225522563 IOVFTOCJZFIPLU-NSHDSACASA-N 210.321 1.339 0 40 BDAB Brc1cnc2n1CCCN2 84232845 VRZJIHMZIRCEAQ-UHFFFAOYSA-N 202.055 1.461 0 40 BDAB N[C@@H](Cc1ccc(C2CC2)cc1)C(=O)O 87012341 INIPWUPYILOWPM-NSHDSACASA-N 205.257 1.518 0 40 BDAB C=C(Oc1cccc(C(=O)O)c1)C(=O)OC 72320190 SWBWWNMIUNNZJC-UHFFFAOYSA-N 222.196 1.450 0 40 BDAB biogenic,in-vitro CC(C)CC(=O)Nc1ccccc1-n1cnnn1 47327450 JPTGPVFTNOQGIH-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2ccc(F)cc2)O1 85394725 XIOSWKZVTLVMIU-PSASIEDQSA-N 224.187 1.515 0 40 BDAB CC(C)OCCCNCCOC(C)C 49800936 WTQVYKGOUNOHOV-UHFFFAOYSA-N 203.326 1.816 0 40 BDAB COc1cccc(CN2CCO[C@@H](C)C2)c1 40479447 OVAMPLNQOBKLCR-NSHDSACASA-N 221.300 1.916 0 40 BDAB CC(C)(C)OC(=O)c1n[nH]c2ncccc12 89224590 CIYJTPKFMCVBBQ-UHFFFAOYSA-N 219.244 1.913 0 40 BDAB C[n+]1ccn(C(F)(F)Br)c1 43879554 MQLWWTXMFNRSPZ-UHFFFAOYSA-N 212.017 1.214 0 40 BDAB CCN1CCC[C@@H](Nc2ncccc2N)C1 49193288 JFOUONBEBZLARB-SNVBAGLBSA-N 220.320 1.560 0 40 BDAB C[C@@H](N)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 47843719 SQEURGTUFUERHD-ZJUUUORDSA-N 228.336 1.981 0 40 BDAB C[C@@H]1C[C@H](CN)CCN1C(=O)OC(C)(C)C 84237649 QGYMPOQFLAXXFG-NXEZZACHSA-N 228.336 1.981 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)C(C)(C)C 96519442 GPAZWYBPJBPCFN-JGVFFNPUSA-N 208.323 1.217 0 40 BDAB CC(=O)c1ccc([C@H]2CNC(=O)C2)c(F)c1 199776226 ZTYORUKZCDNMMR-SECBINFHSA-N 221.231 1.632 0 40 BDAB Cc1oncc1NC(=O)[C@H]1C[C@H]1C1CC1 95979217 HMSIWNWZLLADLP-IUCAKERBSA-N 206.245 1.968 0 40 BDAB COc1cc(Br)cnc1NN 238458256 QQSGWMFOCNIOCB-UHFFFAOYSA-N 218.054 1.138 0 40 BDAB Cc1nc2ccc(Br)cn2c1N 36222250 JCNKLKPIXFOJPJ-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB in-vitro Cc1ccc2oc(N3CCOCC3)nc2c1 98177980 RWLZXYJUGBZLTE-UHFFFAOYSA-N 218.256 1.973 0 40 BDAB Cn1c(C(F)(F)C(=O)O)nc2ccccc21 94986237 XHHCZBNFPGQOLK-UHFFFAOYSA-N 226.182 1.750 0 40 BDAB COC(=O)[C@@H]1C[C@H](O)C[C@H](C(F)(F)F)C1 242437339 BZRKVXHQNGELJP-XVMARJQXSA-N 226.194 1.499 0 40 BDAB C[C@@H](c1cnccn1)N1CCCC[C@H]1CN 245224252 TXAUAHKBMGAYJU-QWRGUYRKSA-N 220.320 1.351 0 40 BDAB Cc1cnn(C)c1CNCc1cn(C)nc1C 256053515 RTLJEGHQBFYLIF-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB C[C@H]1c2ccccc2C[C@H]1N1C(=O)CN(C)C1=O 656835187 PVULMZZRCAXRJB-JOYOIKCWSA-N 244.294 1.609 0 40 BDAB Cc1ccc(C(=O)CC[C@@H](N)C(=O)O)cc1 575410752 FPIOFJQJZJFYOD-SNVBAGLBSA-N 221.256 1.370 0 40 BDAB COC(=O)c1cnc(N)c2scc(C)c12 953051642 SCCBMUFAHWJXLN-UHFFFAOYSA-N 222.269 1.974 0 40 BDAB Nc1cc2[nH]cnc2cc1Br 82372918 KPJQYZAHKRLPLX-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB C[C@@H](O)[C@@H]1CCCN(Cc2nccs2)C1 89929632 AIOWJRXKEJMDOW-NXEZZACHSA-N 226.345 1.736 0 40 BDAB O=C(O)c1cccc(NC(=O)c2cnco2)c1 217693471 IOJTWYHEFDIJHI-UHFFFAOYSA-N 232.195 1.625 0 40 BDAB Cc1cc(N)n(-c2nc3ccccc3[nH]2)n1 3885504 NTNMPDQKBQRDHQ-UHFFFAOYSA-N 213.244 1.639 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCC[C@]2(N)C1 521399069 XLKQNJITZONLDY-SKDRFNHKSA-N 226.320 1.735 0 40 BDAB CC(C)NC(=O)[C@@]12CC=CCN[C@@H]1CCC2 19449750 KHPFYSZRLYHTID-DGCLKSJQSA-N 222.332 1.599 0 40 BDAB O=C1N=CN=C2CN(Cc3ccccc3)CC[C@H]12 35269844 ARGXWQQETZHTBW-LBPRGKRZSA-N 241.294 1.518 0 40 BDAB in-vitro CCc1ccc2c(c1)C(=O)O[C@H](C(=O)O)C2 11692946 AARYVTCBYSGLEG-JTQLQIEISA-N 220.224 1.415 0 40 BDAB c1ccc2cc([C@H]3CNCCO3)ncc2c1 19399724 BLWDMBRPRYRJMF-CYBMUJFWSA-N 214.268 1.896 0 40 BDAB Cc1cnc(NC(=O)[C@@H](N)C(C)C)s1 19435030 PBGIZPSZAFRNPN-ZETCQYMHSA-N 213.306 1.373 0 40 BDAB O=C([C@@H]1CCCO1)N1CC[C@@H](OCC2CC2)C1 390830236 JQXPGCPPUULIOQ-NEPJUHHUSA-N 239.315 1.193 0 40 BDAB Cc1cc(NC(=O)CN2CCC[C@@H](C)C2)no1 4968583 KQXJDEXERYSSRV-SECBINFHSA-N 237.303 1.653 0 40 BDAB Cc1nn(CC2CCC2)c(=O)n1C1CC1 585650660 DKUVLMMEOJTLIF-UHFFFAOYSA-N 207.277 1.488 0 40 BDAB CC[C@H](C(=O)O)N1CCN(c2ccccc2)CC1 8702777 ZBVNAVQQPXRYPX-CYBMUJFWSA-N 248.326 1.672 0 40 BDAB O=C(O)c1ccnn1Cc1ccccc1F 70210919 MJNKTPNATNLSCM-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB O=C(O)C[C@H]1Sc2nc3ccccc3n2C1=O 120366 GVPRGOHUMITGHS-MRVPVSSYSA-N 248.263 1.626 0 40 BDAB COCC(=O)NCCCN1C[C@H](C)C[C@@H](C)C1 40541015 AHIUQUKVWJYNCT-VXGBXAGGSA-N 242.363 1.117 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1C[C@H]2C=C[C@H]1C2 100979341 CBOPDPLNZCSSRG-AATLWQCWSA-N 235.283 1.130 0 40 BDAB CC(=O)c1ccc(N2CCOC2=O)cc1 2171556 NKYZULHJSPVQDR-UHFFFAOYSA-N 205.213 1.846 0 40 BDAB in-vitro Cc1c(-c2cccs2)[n+]([O-])c2c([n+]1[O-])CCC2 2238538 KQVCPEMIEXGLFR-UHFFFAOYSA-N 248.307 1.479 0 40 BDAB COc1ccc(C(=O)C[C@H](C)C(=O)O)cc1 2573622 NYKZHPAJYHMOLD-QMMMGPOBSA-N 222.240 1.989 0 40 BDAB in-vitro O=C1C=C2C=C[C@@H]3C[C@]2(O1)[C@@H]1CCCCN31 105160864 SWZMSZQQJRKFBP-NTZNESFSSA-N 217.268 1.405 0 40 BDAB Nc1ccccc1NC(=O)c1ccccn1 330762 XIQCXQUJFNTCCK-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB CCOCCCNCc1cnn(CC)c1 50539436 SAQITYCWPYJUBF-UHFFFAOYSA-N 211.309 1.419 0 40 BDAB O=C1C[C@H](C(=O)O)Oc2ccc(Cl)cc21 11849047 RJNYIXPGUIVGJT-SECBINFHSA-N 226.615 1.758 0 40 BDAB in-vitro Nn1nc(Cc2ccccc2)[nH]c1=S 27642983 ULEBESIWDQYUJX-UHFFFAOYSA-N 206.274 1.245 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccc(N(C)C)cc1 54370071 WLQCWQZDRSPBAV-NSHDSACASA-N 247.342 1.187 0 40 BDAB CCCC(=O)NC(=S)NNc1ccccc1 9140629 LAAKKXKUYQJECX-UHFFFAOYSA-N 237.328 1.804 0 40 BDAB CCCNCCN(CCC)CCNCCC 22022800 AIEQYGOJLAXJNN-UHFFFAOYSA-N 229.412 1.698 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CC[C@H](N)C2)c1 53145038 BGTDDHKBFAQYGP-ZDUSSCGKSA-N 232.327 1.406 0 40 BDAB CN[C@H]1CCCN(C(=O)c2cccc(C)c2)C1 53202495 FWDWZBZMROSCBJ-ZDUSSCGKSA-N 232.327 1.819 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)C=C(C)C)C(=O)OC 69179472 WDAUIIWFZOYHFF-MWLCHTKSSA-N 227.304 1.657 0 40 BDAB COc1ccccc1C(=O)N1CCNC[C@H]1C 54370273 YTSWVXNGUXDISA-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB C[C@H](c1ccc(C(=O)O)o1)n1cccn1 62702083 PEYYCOFWWDSYSX-SSDOTTSWSA-N 206.201 1.784 0 40 BDAB CC1CCN(CC(=O)N2CCC(C)CC2)CC1 42975676 KAUCMXZXFDZZOP-UHFFFAOYSA-N 238.375 1.977 0 40 BDAB O=C(O)Cc1cc(Cl)c2c(c1)OCCO2 8231216 UYFYZSNAKPZNME-UHFFFAOYSA-N 228.631 1.738 0 40 BDAB N=C1O[C@@H](c2cccc(O)c2)C(O)=C1O 104239671 SNZNHGXDPHSEDY-VIFPVBQESA-N 207.185 1.768 0 40 BDAB CCN1CCC[C@@H]1CNC(=S)NC(C)C 35082189 GSZOSBINJZBPNT-SNVBAGLBSA-N 229.393 1.343 0 40 BDAB CC(=O)NCCNc1ncc(Cl)cc1Cl 35128039 VJUKUWLTOVCDDQ-UHFFFAOYSA-N 248.113 1.936 0 40 BDAB Cc1cc(NCc2ccnn2C)nc(C)n1 70125035 XCVTWXYDXCCNSU-UHFFFAOYSA-N 217.276 1.439 0 40 BDAB Cn1cc(C(=O)NCCC2CCCC2)cn1 12989649 MKGYKUPEDQHSJR-UHFFFAOYSA-N 221.304 1.730 0 40 BDAB CC(C)(C)OC(=O)N1Cc2nc(N)sc2C1 62716721 QRJZLNBRXQAKCP-UHFFFAOYSA-N 241.316 1.976 0 40 BDAB C[C@H]1CCC[C@H](C)N1C(=O)CCC(=O)O 4298565 ZTFWHVOFAVHCDK-IUCAKERBSA-N 213.277 1.641 0 40 BDAB Cc1cc(CN2CCC[C@@H]2Cn2cncn2)no1 69620702 DZNBCVGKTXJRDX-GFCCVEGCSA-N 247.302 1.239 0 40 BDAB NC[C@H](O)c1ccc(Cl)cc1Cl 13858460 WTTIEVRVCBIEQJ-QMMMGPOBSA-N 206.072 1.986 0 40 BDAB Nc1nc(SCC(=O)Nc2ccccc2)n[nH]1 6453395 PLOBMCADLLYDLQ-UHFFFAOYSA-N 249.299 1.118 0 40 BDAB O=C(OCC(=O)N1CCCCC1)c1ccccc1 8921033 BCNWJNNKUUMDHS-UHFFFAOYSA-N 247.294 1.856 0 40 BDAB CCc1nn2c(-c3cccnc3)nnc2s1 6668739 NFPQUYJCEDTBJU-UHFFFAOYSA-N 231.284 1.810 0 40 BDAB CC(=O)Nc1ccncc1Br 14988522 LLVBYEXIVJEZSD-UHFFFAOYSA-N 215.050 1.803 0 40 BDAB Fc1ccc(CNc2ccc3nnnn3n2)cc1 8724771 XEBQOJDINUQGAT-UHFFFAOYSA-N 244.233 1.271 0 40 BDAB CCOc1ccccc1N[C@H](C)C(N)=O 7057003 HSFVSFJWISEIQN-MRVPVSSYSA-N 208.261 1.371 0 40 BDAB Cc1ccc([C@@H](CC(=O)O)NC(N)=O)cc1 9458219 VFFVTGQZUDNHNS-SECBINFHSA-N 222.244 1.179 0 40 BDAB O=C(NC1CC1)N[C@H]1CCC[C@H]1n1ccnc1 72289175 MNTOIPZONCHBKV-WDEREUQCSA-N 234.303 1.438 0 40 BDAB CC(C)COc1ncc(C(N)=O)cc1Cl 97084825 KXRWGSHDHDNVQN-UHFFFAOYSA-N 228.679 1.869 0 40 BDAB CCn1ccnc1SCCC1OCCO1 97094746 JJGIBJNCEXUMGL-UHFFFAOYSA-N 228.317 1.758 0 40 BDAB C[C@H]1OCC[C@@H]1C(=O)Nc1cc(N(C)C)ccn1 97107798 RIHHDMHLIHMXEK-KOLCDFICSA-N 249.314 1.511 0 40 BDAB CN(CC(=O)O)c1nc2c(F)cccc2s1 74934172 YPRJGYAQZGOOAW-UHFFFAOYSA-N 240.259 1.956 0 40 BDAB CC[C@@H](C)NC(=O)CNC(=O)OC(C)(C)C 67125050 BWHQFRZSUMYFJT-MRVPVSSYSA-N 230.308 1.426 0 40 BDAB CC12C[C@@H]3C[C@H](C1)CC(NS(C)(=O)=O)(C3)C2 65090469 UGKGJYBOURDDHV-ZYANWLCNSA-N 243.372 1.895 0 40 BDAB O=c1cc(C(F)(F)F)[nH]c2ccncc12 75893528 DXDWHDUBRXVJSG-UHFFFAOYSA-N 214.146 1.942 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)CNC1CC1 37388781 ATXPKMUYJYYRAP-GXSJLCMTSA-N 210.321 1.433 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)C[C@@]1(C)C(=O)O 72188068 NJXPSKGEDSTYJA-NSHDSACASA-N 243.259 1.040 0 40 BDAB Nc1nc2ccccc2nc1Br 71256323 OELMBXCVSDVHDJ-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB C=CC(=O)N1CCc2cc(C(=O)O)ccc21 36895594 PPYMTSWPJJZQMD-UHFFFAOYSA-N 217.224 1.460 0 40 BDAB CC(C)c1noc(-c2cccc(O)n2)n1 336127653 HOWCFZCYODHVKT-UHFFFAOYSA-N 205.217 1.961 0 40 BDAB CNc1nc(NCCOC)nc2ccccc12 41146857 PKIDMADDRUHDTB-UHFFFAOYSA-N 232.287 1.730 0 40 BDAB O=Cc1cncn1CCc1ccccc1 82226886 ZSWFSQPBPOLROW-UHFFFAOYSA-N 200.241 1.938 0 40 BDAB C[C@@H](CN)N(C)C(=O)Cc1ccc(F)cc1F 135234445 OLTDREHJJZYIGG-QMMMGPOBSA-N 242.269 1.313 0 40 BDAB NC(=O)c1cc2cccc(Cl)c2oc1=O 226038670 GJJJGMLDUXKVFH-UHFFFAOYSA-N 223.615 1.545 0 40 BDAB CCn1cc(OC(=O)c2cccnc2OC)cn1 195580431 XOBSRNSNCDUDNG-UHFFFAOYSA-N 247.254 1.526 0 40 BDAB OCC1CCN(Cc2cscn2)CC1 48335145 OQZURZPNQRTXOB-UHFFFAOYSA-N 212.318 1.347 0 40 BDAB CS[C@@H]1CCC[C@H]1NC(=O)NCC(C)(C)O 80489699 NIIXDLLTNULOGG-RKDXNWHRSA-N 246.376 1.341 0 40 BDAB CC(C)N(C[C@@]1(O)CCCN(C)C1)C(C)C 41123527 ZDDZIJUZCWWYSS-CYBMUJFWSA-N 228.380 1.562 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)C21OCCO1 143007518 FMRXYMYIRCZQJV-GZMMTYOYSA-N 210.273 1.755 0 40 BDAB O=C1CC[C@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1 96056445 PMAUNOZIUYUCLB-OLZOCXBDSA-N 248.301 1.679 0 40 BDAB O=C(O)C1(c2ccc(F)cn2)CCOCC1 98214143 DMFDKWBKVLRWEH-UHFFFAOYSA-N 225.219 1.354 0 40 BDAB CCN1CN([C@H](C)c2ncc(C)o2)CC1=O 334540234 HIMLWNVRAUDGBP-SECBINFHSA-N 223.276 1.166 0 40 BDAB CC(=O)N(CC(F)(F)F)[C@@H]1CCCOC1 95964773 UQQQYIRMZSSBRQ-MRVPVSSYSA-N 225.210 1.576 0 40 BDAB CC(C)Oc1ncncc1N1CCC(=O)CC1 252480083 BUMBTQAQIADWNE-UHFFFAOYSA-N 235.287 1.433 0 40 BDAB CC(=O)N1CCC(C)(c2cc(O)[nH]n2)CC1 257286938 PNSJACVBASWMMZ-UHFFFAOYSA-N 223.276 1.015 0 40 BDAB Cc1cc(C)cc(NC(=O)[C@H]2CCCN2)c1 19408453 PQTLJUDQIGCUJE-GFCCVEGCSA-N 218.300 1.994 0 40 BDAB CC(C)CC(=O)NCc1nccc(N(C)C)n1 96120991 MLWHGTUQMOLQBI-UHFFFAOYSA-N 236.319 1.205 0 40 BDAB CC[C@H](C)N(C1CC1)[C@H]1CNCC[C@]1(C)O 685936322 QMSBJDKRCKCHIB-DRZSPHRISA-N 226.364 1.362 0 40 BDAB CS(=O)(=O)N1CC[C@H](c2cccs2)C1 824864500 WXQGSEGILBVKMY-QMMMGPOBSA-N 231.342 1.497 0 40 BDAB C[C@H]1CN(C(=O)NCc2ccoc2)CCO1 47087313 UVPNEOBJVUYNCT-VIFPVBQESA-N 224.260 1.210 0 40 BDAB CC[C@](C)(N)c1nc2c(c(=O)[nH]1)CCCC2 68577571 AFDFNFWYMOYNAG-LBPRGKRZSA-N 221.304 1.233 0 40 BDAB in-vitro O=C(O)c1n[nH]c2ccc(Cl)cc2c1=O 72221089 CEWAGKDOSGSJMH-UHFFFAOYSA-N 224.603 1.275 0 40 BDAB CCOCC(=O)N1CCN(C)CC12CCCC2 85472720 ZVLJNRHSTNHRQV-UHFFFAOYSA-N 240.347 1.110 0 40 BDAB CC(C)C[C@@H](CO)Nc1cncc(Cl)n1 78661480 YYFWWKJFGBYPDT-QMMMGPOBSA-N 229.711 1.949 0 40 BDAB CCc1ncnc(NCc2nnc(C)o2)c1F 678063850 ZJKXYKDCOCCILM-UHFFFAOYSA-N 237.238 1.482 0 40 BDAB Cc1cc(C)nc(N2CC[C@H](CF)C2)n1 882841542 YQXRROZVFZIABA-SNVBAGLBSA-N 209.268 1.889 0 40 BDAB CNc1ccc(C(=O)N2CCCC2)cc1 12249910 BKEKYVPSHGAPMG-UHFFFAOYSA-N 204.273 1.964 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NC(C)(C)C 2781649 AEJQUBAJTRFOBO-UHFFFAOYSA-N 209.293 1.565 0 40 BDAB COc1cc2cc(C(=O)O)cnc2cc1OC 34336133 FIAMZJGNBUAXNB-UHFFFAOYSA-N 233.223 1.950 0 40 BDAB COc1cnc2c(C(=O)O)cccc2c1 308914066 NIMVEBZBQCDGGE-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CC(C)OC(=O)c1ccccc1C(=O)O 5760826 CXJOEMLCEGZVPL-UHFFFAOYSA-N 208.213 1.950 0 40 BDAB biogenic,in-vitro COc1ccc(F)c([C@@H]2NCCc3nc[nH]c32)c1 12243811 TWJUGAJEZMMXIO-LBPRGKRZSA-N 247.273 1.793 0 40 BDAB Nc1nonc1C(=O)c1ccc(F)cc1 12429062 BBLJOBZKRZQIRW-UHFFFAOYSA-N 207.164 1.022 0 40 BDAB NC(=O)CCCCCCCCC(=O)O 13433578 FYGFTTWEWBXNMP-UHFFFAOYSA-N 201.266 1.677 0 40 BDAB C[C@@H]1CN(C[C@H]2CCCCN2)C[C@@H](C)O1 19505432 SKVPDLVFYFCTFR-IJLUTSLNSA-N 212.337 1.238 0 40 BDAB CN(C)c1cc(CCN)nc(-c2ccccn2)n1 19584279 MFAZYNCVLATZKT-UHFFFAOYSA-N 243.314 1.106 0 40 BDAB CCCCC[C@@H]1N[C@@H](C(=O)O)CS1 1567150 YAHGGWNXWOIXJD-HTQZYQBOSA-N 203.307 1.682 0 40 BDAB in-vitro NC(=O)c1ccc(COC(=O)c2ccoc2)cc1 16159200 QLAUVKRAMBQRPE-UHFFFAOYSA-N 245.234 1.736 0 40 BDAB CNC(=O)c1ccc2cc(OC)ccc2n1 54255049 WHLGXERCEGDYPF-UHFFFAOYSA-N 216.240 1.603 0 40 BDAB c1ccc2c(c1)nnn2-n1nnc2ccccc21 5669873 AINDHVRRUVNEAM-UHFFFAOYSA-N 236.238 1.487 0 40 BDAB CCOCC(=O)NC[C@@H](OC)c1ccco1 206856725 YBVBBANIZAFJLR-SNVBAGLBSA-N 227.260 1.120 0 40 BDAB Nc1nn2c(-c3ccccc3)nnc2s1 20159038 VUPVYTZAATYUOE-UHFFFAOYSA-N 217.257 1.435 0 40 BDAB Cc1nc2sc3c(c2c(=N)n1N)CC[C@@H](C)C3 20100288 CWVNIPSKFUVZRF-ZCFIWIBFSA-N 248.355 1.724 0 40 BDAB CC[C@H](CO)Nc1cc(Cl)ncn1 40431937 WBXFQBNDKIIBBE-ZCFIWIBFSA-N 201.657 1.313 0 40 BDAB in-vitro CC[C@@H](NC(=O)N(C)c1ccccc1)C(=O)O 40530612 PWBIIPKNYXXXOP-SNVBAGLBSA-N 236.271 1.696 0 40 BDAB CCCCC/C=C/C(=O)N1CCOCC1 1620730 VRWNDBJEROOXHG-VOTSOKGWSA-N 211.305 1.982 0 40 BDAB CCNC(=O)[C@H]1Cc2ccccc2N(CC)C1 2048370 TURXKDLPACJCFJ-LBPRGKRZSA-N 232.327 1.821 0 40 BDAB Nc1cccc2c(S(=O)(=O)O)ccc(N)c12 2266329 DKIDDWUQCDKOEN-UHFFFAOYSA-N 238.268 1.251 0 40 BDAB CC(C)OCCN1CCCC[C@H]1[C@@H](C)O 69587001 JEUAUMTTZSWWEY-NEPJUHHUSA-N 215.337 1.647 0 40 BDAB O=C(NCCOCCO)c1ccc(Cl)cc1 6225362 UHGOKJBDUQHSBT-UHFFFAOYSA-N 243.690 1.079 0 40 BDAB CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 11638303 WVUWWPZYZLFNQU-UHFFFAOYSA-N 223.228 1.829 0 40 BDAB in-vitro O=C(Cn1cccn1)Nc1nnc(C2CC2)s1 32492389 NCDJQBPMGMAUMT-UHFFFAOYSA-N 249.299 1.251 0 40 BDAB Cc1cccc(NC(=O)C(=O)N2CCCCC2)c1 59446807 IBOMSUURIQSHLC-UHFFFAOYSA-N 246.310 1.946 0 40 BDAB Cc1cc(C)n2ncc(C(=O)NCC3CC3)c2n1 29792149 YIPPDWQCAXBXMK-UHFFFAOYSA-N 244.298 1.486 0 40 BDAB CCC(=O)NCc1cccc(Cn2ccnc2)c1 32827997 CSPJFNMQOXGWMQ-UHFFFAOYSA-N 243.310 1.958 0 40 BDAB CCOc1ccc(CC(=O)Nc2ncn[nH]2)cc1 23143378 CGSGSQDPBAQTQW-UHFFFAOYSA-N 246.270 1.385 0 40 BDAB Cc1noc(NC(=O)Cc2ccccc2C)n1 42702913 FCKQBVRNZMZRTP-UHFFFAOYSA-N 231.255 1.868 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccccn1 101075560 VOMLWUQRCXRNBP-LSKIRQOJSA-N 240.262 1.393 0 40 BDAB CO[C@@H](C)C(=O)NC[C@@H]1CCCN(C(C)C)C1 107318913 OXFSHDDBIXOQGC-RYUDHWBXSA-N 242.363 1.258 0 40 BDAB CC(=O)Nc1nc2c(s1)CCC[C@@H]2C(=O)O 43830564 WUCUXHMWENQAFO-LURJTMIESA-N 240.284 1.606 0 40 BDAB Oc1c2c(nn1C1CCCC1)CNCC2 110751853 DGSXRIPOKJAMLM-UHFFFAOYSA-N 207.277 1.350 0 40 BDAB CC(C)(C)c1nnc(CN2CCC[C@@H](O)C2)o1 27224101 BWSGLJXTQKOYLM-SECBINFHSA-N 239.319 1.324 0 40 BDAB CCOC(=O)C(=O)Nc1cc(C)cc(C)c1 2064672 ZBJJGIFXPNDYGY-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB Cc1ccc2cccc(OS(C)(=O)=O)c2n1 2057620 LLIOBUAWSRELMC-UHFFFAOYSA-N 237.280 1.882 0 40 BDAB Cn1ccnc1C(=O)OCC(F)(F)F 62152148 BAQUXLNZMWDXLK-UHFFFAOYSA-N 208.139 1.139 0 40 BDAB in-vitro O=C(O)[C@H]1CCN(C(=O)/C=C/c2ccco2)C1 62117543 MAGPYUACZDQKBA-NWALNABHSA-N 235.239 1.226 0 40 BDAB CCc1[nH]c(C(=O)O)c(C)c1C(=O)OC 3330794 USHDUEUJFBPDNZ-UHFFFAOYSA-N 211.217 1.370 0 40 BDAB in-vitro O=C(Nc1nncs1)c1ccsc1 12749507 MBSQBNYQFVXMJV-UHFFFAOYSA-N 211.271 1.852 0 40 BDAB COc1ccc(S(=O)(=O)NCC2CC2)cc1 12812078 KSNXQCIJVMQRPS-UHFFFAOYSA-N 241.312 1.384 0 40 BDAB CCc1ccccc1NC(=S)Nn1cnnc1 13839903 NHKSYIGANNWDLV-UHFFFAOYSA-N 247.327 1.781 0 40 BDAB O=C(O)c1noc(-c2cccc(F)c2F)n1 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O=C(O)C1CN(c2ncnc3ccccc23)C1 71173405 RKSAGXPXYULDGP-UHFFFAOYSA-N 229.239 1.151 0 40 BDAB CCOC(=O)[C@@H](N)[C@@H](C(C)C)N(CC)CC 72210524 GMTBAXOOAFAWOT-WDEREUQCSA-N 230.352 1.243 0 40 BDAB O=C(O)C1(c2ccncc2Br)CC1 217114950 IJYXEJFSBBRDIR-UHFFFAOYSA-N 242.072 1.960 0 40 BDAB C=Cn1cc(CN2CCC[C@@H](CO)C2)c(C)n1 72397826 ANTCZZJIITYNDD-GFCCVEGCSA-N 235.331 1.496 0 40 BDAB CN1C(=O)[C@@H](N)[C@@H]1c1ccc(C(F)(F)F)cc1 72228295 ZXIJYYOKKAEBJR-IUCAKERBSA-N 244.216 1.546 0 40 BDAB COC(=O)C[C@@H](C)NCCCOC(C)C 47219199 RBHQYDSVMSQXMM-SNVBAGLBSA-N 217.309 1.343 0 40 BDAB COc1cccc([C@@H](CO)N2CCCC2)c1 41237236 IPBXPAGIKYBIOX-CYBMUJFWSA-N 221.300 1.824 0 40 BDAB NC[C@H](C(=O)O)c1ccc(Br)cc1 44196526 SNAGBOTXHOSREW-QMMMGPOBSA-N 244.088 1.576 0 40 BDAB Oc1cc(C(F)(F)F)c2nc[nH]c2n1 228968696 JRIMHWZIELQSLS-UHFFFAOYSA-N 203.123 1.682 0 40 BDAB CN1C(=O)C=C[C@@H]2C=Cc3cccnc3[C@H]21 223812965 IRQBXFVTANFBKO-GWCFXTLKSA-N 212.252 1.794 0 40 BDAB Cc1cc(N2CCC[C@@H](C(=O)O)C2)ncn1 40726772 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NCFUWBQHOCXNCF-ZDUSSCGKSA-N 241.375 1.896 0 40 BDAB CCCn1ccc(NCc2c(C)cnn2C)n1 256053914 UDMGPOVZTUVKMQ-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB O=C1COc2c(cc(Cl)cc2C(=O)O)N1 34350080 OHIMCPSGEWFLBU-UHFFFAOYSA-N 227.603 1.369 0 40 BDAB in-vitro CCC(=O)N[C@H](C(=O)O)c1ccc(Cl)cc1 41285683 IHDNCAANKWHITP-JTQLQIEISA-N 241.674 1.992 0 40 BDAB O=C1C[C@H](C(F)(F)F)CC2(C1)OCCO2 575424092 VQKMAUKPAGJICQ-LURJTMIESA-N 224.178 1.661 0 40 BDAB Cc1csc2c(C(=O)O)cnc(N)c12 953109780 DUUMHLKRZAPSJX-UHFFFAOYSA-N 208.242 1.885 0 40 BDAB Cc1cnc([C@@H](C)N2CC3CC2(CN)C3)o1 662305588 KJCAKPRUVXLRQT-GRZMOONWSA-N 221.304 1.467 0 40 BDAB Cc1nnc(SCC(=O)NCC2CC2)s1 42204387 PFYBVUIWRLMNJG-UHFFFAOYSA-N 243.357 1.465 0 40 BDAB OCC[C@@H]1CCCCN1Cc1ccccn1 50104887 ITVHHZWZZJPUOO-ZDUSSCGKSA-N 220.316 1.819 0 40 BDAB CC[C@H]1CN(C(=O)c2ccc(C)o2)CCO1 69352040 JFGJSHYHQOKJDO-JTQLQIEISA-N 223.272 1.839 0 40 BDAB Cc1nccc(CN2C[C@H]3CCCN3C[C@H]2C)n1 72397559 JHQBJEAFCMCDCR-BXUZGUMPSA-N 246.358 1.454 0 40 BDAB CC(C)(C)OC(=O)NC1[C@H]2CC(N)C[C@H]12 106114491 BJDJRCBJBLTNTQ-QXNPHUFVSA-N 212.293 1.247 0 40 BDAB C[C@@H](CO)SCC(=O)N(C)c1ccccc1 76065417 VCZWBTHZJPKABB-JTQLQIEISA-N 239.340 1.763 0 40 BDAB O=C(Nc1ccc(F)cn1)c1cscn1 96749589 RRDNVANXXHVANU-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB in-vitro C[C@H](Cn1cccn1)NCc1nnc(C2CC2)o1 69368963 HSYNUAWTMRYQQT-SECBINFHSA-N 247.302 1.322 0 40 BDAB NCC(=O)c1ccc(OCC(F)F)cc1 169800052 YJBXQYKQNYNLBW-UHFFFAOYSA-N 215.199 1.472 0 40 BDAB C[C@](O)(C1CCC(N)CC1)C(F)(F)F 199871283 WTRGFQLEOUCWSE-RRQHEKLDSA-N 211.227 1.817 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](N)C[C@H]1F 306273174 ZOZMDUIUTNXPHS-XLPZGREQSA-N 218.272 1.339 0 40 BDAB O=c1ccnc2c(-c3ccccc3)c[nH]n12 136643175 LQOZGZQLNDEHLB-UHFFFAOYSA-N 211.224 1.690 0 40 BDAB CCOC(=O)c1cc(-c2ncccn2)on1 149586044 FKPGBLYJBTUZKQ-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB O=C(c1ccncc1)N1CC[C@H](OCC2CC2)C1 257178670 GWAWGAHRHMBKQQ-ZDUSSCGKSA-N 246.310 1.723 0 40 BDAB Nc1cc(-c2cccc3c2OCO3)[nH]n1 258163024 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c1cc2nnnn2nc1NC1CCCCC1 12789600 QIRDJHXAKJGMCL-UHFFFAOYSA-N 218.264 1.264 0 40 BDAB CCCCn1c(=S)[nH]cc(CC(=O)O)c1=O 20156319 PXLXLUUUOCTGGF-UHFFFAOYSA-N 242.300 1.333 0 40 BDAB CCCNC(=O)[C@@H]1CC(=O)Nc2ccccc21 12937645 RZFATJNHQHZYGC-SNVBAGLBSA-N 232.283 1.639 0 40 BDAB COc1ncccc1[C@H](O)C(F)(F)F 306429868 PQHGWKJZTGUYDP-LURJTMIESA-N 207.151 1.686 0 40 BDAB NC(=O)CNc1ccc(Br)cc1 7115604 AHPQOCKIOYWLOE-UHFFFAOYSA-N 229.077 1.346 0 40 BDAB CCO[C@H](C)c1nc(CNC)cs1 70649340 UINDADFKDFDUOK-SSDOTTSWSA-N 200.307 1.960 0 40 BDAB in-vitro O=C(O)Cc1nccn1Cc1ccccc1 96068520 PEXJLERUJWJFKU-UHFFFAOYSA-N 216.240 1.559 0 40 BDAB in-vitro COCc1nsc(NC(=O)C(C)(C)C)n1 96010113 UMMSWBYXPFGGDJ-UHFFFAOYSA-N 229.305 1.669 0 40 BDAB O=C(O)[C@H]1CCCN(C2Cc3ccccc3C2)C1 19735516 JFILCPMVUMNNIF-ZDUSSCGKSA-N 245.322 1.950 0 40 BDAB CCNC(=O)N[C@H]1CCN(c2ccccc2)C1 72270021 UXWJMFOBCGWVBI-NSHDSACASA-N 233.315 1.584 0 40 BDAB COCc1c(C(=O)O)nnn1-c1cccc(C)c1 20272176 HHZARCRCTPMCHA-UHFFFAOYSA-N 247.254 1.420 0 40 BDAB Cc1cc(C)cc(OCCn2cncn2)c1 95399791 NAUUAASKOXZEOA-UHFFFAOYSA-N 217.272 1.974 0 40 BDAB O=C1c2c(F)cccc2CN1CC1CCNCC1 98213881 NVGZEANYYSIEGU-UHFFFAOYSA-N 248.301 1.781 0 40 BDAB COCCN(C)C(=O)[C@H]1C[C@@H]1c1ccco1 95956138 BCKPRYZXBXKYAU-UWVGGRQHSA-N 223.272 1.488 0 40 BDAB Cc1cc(Cn2nnnc2C)c2ccccc2n1 95965622 PRQIYOHMTKDUTQ-UHFFFAOYSA-N 239.282 1.886 0 40 BDAB CC(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc[nH]1 79018483 QPGILQJIYWCOIU-CMPLNLGQSA-N 236.315 1.806 0 40 BDAB CCCc1cc([C@@H]2CCCN2CCN)no1 22763140 ICVICHPXPAUQSO-LBPRGKRZSA-N 223.320 1.723 0 40 BDAB CC1=N[C@@H](N2CCc3ccccc3C2)NC(O)=C1 67341159 KLJZCIREHKGOFV-CQSZACIVSA-N 243.310 1.792 0 40 BDAB CCN(CCO)C(=O)CCC1CCCC1 37854085 ZUUGMMQWMIRGQC-UHFFFAOYSA-N 213.321 1.798 0 40 BDAB C[C@@H]1CCc2cc(OCC(=O)O)ccc2N1 217612700 VRVZSLDSCOJNEL-MRVPVSSYSA-N 221.256 1.897 0 40 BDAB CC[C@H](OC)c1c(O)c(=O)cc(C)n1C 39097100 FTRAQXHTKWFPJC-VIFPVBQESA-N 211.261 1.497 0 40 BDAB COc1cccc(CN(CC(=O)O)C(C)C)c1 33465950 KPEJFQSVTKVQFU-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB O=C([C@@H]1C[C@@H]1c1ccccc1F)N1CCNCC1 38478380 CQIWZIIWZMWNKV-VXGBXAGGSA-N 248.301 1.361 0 40 BDAB C[C@H](O)CCN(C)C(=O)Nc1cccnc1 75500910 GOLBHQMQLMOWHQ-VIFPVBQESA-N 223.276 1.316 0 40 BDAB COC(=O)[C@@H](C)CNCc1ccc(C)cc1 35133361 VWQYMFAACAIQRL-NSHDSACASA-N 221.300 1.894 0 40 BDAB O[C@@H]1CCC=CCC[C@@H]1N1CCOCC1 536954796 MFKWRYOIVPEJQW-NWDGAFQWSA-N 211.305 1.178 0 40 BDAB Cc1nc(CCC(=O)O)cc([C@@H]2CCCN2C)n1 72363400 FERHMTGEXUYITK-LBPRGKRZSA-N 249.314 1.569 0 40 BDAB Clc1ccc2nnc(-c3cccnc3)n2n1 36903772 APXVJDJWZWKXIT-UHFFFAOYSA-N 231.646 1.840 0 40 BDAB O=C(O)c1cnn2c(C(=O)O)cc(C3CC3)nc12 36615695 DESDYEBKWOCWMF-UHFFFAOYSA-N 247.210 1.003 0 40 BDAB N=C(N)COc1ccc(OC(F)(F)F)cc1 75881291 CNTBBNGPNIIDRV-UHFFFAOYSA-N 234.177 1.900 0 40 BDAB COC(=O)C[C@H](CC(=O)O)C(F)(F)F 72207357 AVESNRCETLJXIG-BYPYZUCNSA-N 214.139 1.203 0 40 BDAB C[C@@H](CC(=O)N1CCC[C@H](CN)C1)n1cccc1 521202882 UUAISPINBZICAM-QWHCGFSZSA-N 249.358 1.637 0 40 BDAB COc1ccccc1C[C@H](C(=O)O)N(C)C 41242023 QGEAFNGXRUVYAQ-SNVBAGLBSA-N 223.272 1.253 0 40 BDAB Cc1snnc1C(=O)N1CCCCCC1 72239938 YXBGTPKGMGESDX-UHFFFAOYSA-N 225.317 1.863 0 40 BDAB CNC1CCN(Cc2ccc(Cl)nc2)CC1 72203683 AGWFFYDDGUVXIY-UHFFFAOYSA-N 239.750 1.919 0 40 BDAB CCOC(=O)c1cnc(CN2CCCC2)nc1C 72221000 QIZKMMVZGHNUMG-UHFFFAOYSA-N 249.314 1.558 0 40 BDAB CC[C@H](C)c1nnc(CSCC(=O)O)o1 223766104 CTENMJYFGAFINR-LURJTMIESA-N 230.289 1.901 0 40 BDAB Cc1nn(C)c(C)c1[C@@H](O)C1(CN)CCC1 85395971 URXCEDYVPWTDMG-LLVKDONJSA-N 223.320 1.199 0 40 BDAB CCOC(=O)C1(C(=O)OCC)CC(C)(C)C1 86517161 PLKXGIPHEVVBAF-UHFFFAOYSA-N 228.288 1.919 0 40 BDAB Cc1ccccc1CC1(O)CCNCC1 41213800 UCKLTPZLSWLRRR-UHFFFAOYSA-N 205.301 1.652 0 40 BDAB c1csc(-c2noc(C3CNC3)n2)c1 43830095 JAVARPCZBVEYBY-UHFFFAOYSA-N 207.258 1.485 0 40 BDAB O=C(NC1CC1)[C@@H]1Cc2ccccc2N1 40457796 CUBJUBNXUQDNNM-NSHDSACASA-N 202.257 1.302 0 40 BDAB CCCS(=O)(=O)Nc1scnc1CC 195579789 BCNZCBDYZVYDGN-UHFFFAOYSA-N 234.346 1.857 0 40 BDAB Nc1ccc([C@H]2CNC(=O)C2)c(C(F)(F)F)n1 199781605 BYUODPLHYFBLDC-RXMQYKEDSA-N 245.204 1.286 0 40 BDAB O=C(OCCOc1cccnc1)C1CCC1 96442257 IKFLBUCLZQVCGM-UHFFFAOYSA-N 221.256 1.804 0 40 BDAB O=c1ccc2c([nH]1)CC[C@@H](Nc1ncccn1)C2 96260625 UFWIJOYJTNKKIC-SNVBAGLBSA-N 242.282 1.134 0 40 BDAB CS(=O)(=O)[C@H]1C[C@@H]1c1cccc(F)c1 96510143 YWAPHBVHJRKLEX-ZJUUUORDSA-N 214.261 1.726 0 40 BDAB OCCCN1CCN([C@H]2C[C@@H]3CC[C@H]2C3)CC1 96452060 UZOSDLIXRVFDFT-RDBSUJKOSA-N 238.375 1.175 0 40 BDAB CC[C@](Cl)([C@@H](C)O)S(=O)(=O)CC 96520773 INELHIOZHHOREX-RNFRBKRXSA-N 214.714 1.147 0 40 BDAB CCn1nc(C)cc1NCc1ccnn1C 256050932 HBGUGRGMPCHKJM-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Cc1cc(-c2cc[nH]n2)nc([C@@H]2CCCNC2)n1 257322836 WHPLLANAHBDEIY-SNVBAGLBSA-N 243.314 1.642 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]2C1=O 953091104 AUEBDNZJJXDWHN-YUMQZZPRSA-N 211.261 1.790 0 40 BDAB COCCN(C)C(=O)Nc1ncc(C)s1 49210613 VTANFANGXKBCIX-UHFFFAOYSA-N 229.305 1.562 0 40 BDAB COC(=O)CCN(C1CCCC1)C1CC1 69537558 UWUBQEGKCFXLQT-UHFFFAOYSA-N 211.305 1.957 0 40 BDAB O=C(Cc1ccccc1O)Nc1c[nH]ccc1=O 58432498 YHEMGRHIBLVRBW-UHFFFAOYSA-N 244.250 1.262 0 40 BDAB Cn1cc(Nc2ccc(C3CC3)nn2)cn1 1565522093 PZMLUWJJUHJNMP-UHFFFAOYSA-N 215.260 1.831 0 40 BDAB COCC(=O)N1CCC[C@H](c2nccs2)C1 72381761 OJSLEYLOCIXXTL-VIFPVBQESA-N 240.328 1.496 0 40 BDAB COC[C@@](C)(CCO)NC(=O)c1cccs1 195553122 AAEJBYJCPZUBCO-LLVKDONJSA-N 243.328 1.265 0 40 BDAB O=C1N[C@@H](c2cccs2)Nc2ncccc21 95393306 IRVBNURRQMPKNJ-JTQLQIEISA-N 231.280 1.997 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC[C@@H](n2ccnn2)C1 206927249 NOQHZHVEXHTDLF-NWDGAFQWSA-N 246.314 1.408 0 40 BDAB Cc1cc(N)n2nc(C(F)(F)F)cc2n1 1548918956 WRCYIGXKJYHJTH-UHFFFAOYSA-N 216.166 1.639 0 40 BDAB Cc1ccc(-n2cc(C(=O)NC(C)C)nn2)cc1 13355630 YGSDVHXXXYYPAX-UHFFFAOYSA-N 244.298 1.714 0 40 BDAB CC(=O)N1CCC[C@]1(C)c1nc(C)no1 205699400 CXQFOHVHAUKNMS-SNVBAGLBSA-N 209.249 1.236 0 40 BDAB C/C=C/C(=O)N[C@H](Cc1ccccc1)C(=O)O 1707371 XHXLXGWBZWBLPZ-SZHMKSFOSA-N 233.267 1.375 0 40 BDAB CC(=O)NC[C@H]1CC(=O)N(c2ccc(C)cc2)C1 8736701 NTUFQKCMYZPNQQ-GFCCVEGCSA-N 246.310 1.484 0 40 BDAB Cc1nccc(O[C@@H]2CCN(C(=O)C(C)C)C2)n1 575612759 MMUVYISBORTLRI-LLVKDONJSA-N 249.314 1.421 0 40 BDAB O=C(Nc1ccc2c(c1)CCO2)C1=COCCO1 31343712 HQMHBGGQDCOVEP-UHFFFAOYSA-N 247.250 1.448 0 40 BDAB O[C@H]1CC[C@@H]1Nc1ncnc2ccccc12 585297801 KNZKOMOCXOQJJI-QWRGUYRKSA-N 215.256 1.565 0 40 BDAB Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21 3798097 MTQYIGCUBBMQCJ-AEJSXWLSSA-N 243.314 1.964 0 40 BDAB Cn1cccc1[C@@H](O)CCNC(=O)C(C)(C)C 217931149 QCTIBXAOTSXQTP-NSHDSACASA-N 238.331 1.611 0 40 BDAB COC(=O)/C=C/[C@@H]1CC[C@H](OC)[C@@H](OC)C1 38337998 MILJVUMRNMHRQT-GCNIAIERSA-N 228.288 1.546 0 40 BDAB COC(=O)c1ccc(-c2csnn2)cc1 107201 MREHHRJNDQCUPO-UHFFFAOYSA-N 220.253 1.992 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 167281 RSVPLXJIKXKUBO-QWHCGFSZSA-N 223.316 1.860 0 40 BDAB O=C(NCc1cccnc1)OCC(F)(F)F 7978553 YJZSMWCMUOTQBU-UHFFFAOYSA-N 234.177 1.870 0 40 BDAB O=C(c1cnccn1)N1CCCCCCC1 20496347 GRCSUROOXMEWFN-UHFFFAOYSA-N 219.288 1.883 0 40 BDAB CCCN(CCO)Cc1nc(CC(C)C)no1 40515829 FFUCMAPUACANBR-UHFFFAOYSA-N 241.335 1.472 0 40 BDAB O=C(OC[C@H]1CCCO1)C1(O)CCCCC1 1687912 QSJNTPNBXUJHGG-SNVBAGLBSA-N 228.288 1.404 0 40 BDAB COc1ccc(C(=O)[C@H]2CCCN2)cc1C 11630666 KZXYNEFWZFRCRN-LLVKDONJSA-N 219.284 1.938 0 40 BDAB CCOC(=O)CNCc1cccc(C)c1 1743884 VZYJDUJYTLKUAZ-UHFFFAOYSA-N 207.273 1.648 0 40 BDAB Cc1ncc(CN2CC[C@@H](N)[C@@H](C)C2)s1 101425190 FLXPPMPDOUJTDI-GZMMTYOYSA-N 225.361 1.621 0 40 BDAB in-vitro S=C(NCc1ccccc1)N1CCOCC1 6282170 MZCVDIYHFQFIGK-UHFFFAOYSA-N 236.340 1.393 0 40 BDAB COc1ccc(-[n+]2ccccc2)cc1OC 6647130 SRPSFHZUFQGIPJ-UHFFFAOYSA-N 216.260 1.981 0 40 BDAB OC1[C@H]2CC=CC[C@@H]2C(O)[C@@H]2CC=CC[C@H]12 6691789 FXTUOZRVNGJWKI-MDEYVFOQSA-N 220.312 1.887 0 40 BDAB O=C(N[C@H]1CCNC1)c1cc2c(s1)CCC2 52092974 ADOWQSLHWRQGDR-VIFPVBQESA-N 236.340 1.329 0 40 BDAB C[n+]1ccn(C(=O)N2CCCCCC2)c1 32628706 VGAVJTVQCOPTDU-UHFFFAOYSA-N 208.285 1.157 0 40 BDAB in-vitro CC(C)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 41194491 JTBXQWSLVYNHNZ-WDEREUQCSA-N 211.305 1.812 0 40 BDAB CNC(=O)c1ccc(-n2cccc2)cc1 32815000 GLKBOZXGCGEVOC-UHFFFAOYSA-N 200.241 1.837 0 40 BDAB CCC(=O)Cc1nnc(NC(=O)N(C)C)s1 59475046 MSTSHFPHJXGQKT-UHFFFAOYSA-N 242.304 1.153 0 40 BDAB COC(=O)[C@@H](N)Cc1cccc(C(F)(F)F)c1 69553520 XDGIKINZWUTOBE-VIFPVBQESA-N 247.216 1.748 0 40 BDAB CN[C@H]1CCCN(c2ccc(Cl)nn2)C1 53204735 UQSVZPCXVCUPEF-QMMMGPOBSA-N 226.711 1.318 0 40 BDAB NCC1CCN(Cc2n[nH]c3ccccc23)CC1 96523632 JFNDKIRBXSZXJL-UHFFFAOYSA-N 244.342 1.734 0 40 BDAB Cc1ncsc1C(=O)NC[C@H](C)N(C)C 46745260 FHZFNXRCJBQYIX-ZETCQYMHSA-N 227.333 1.131 0 40 BDAB Cc1nc(CN[C@H](C)Cn2cccn2)oc1C 42539834 DPPCPPFDMIHTHA-SECBINFHSA-N 234.303 1.666 0 40 BDAB COc1cc(CN[C@@H]2C[C@H]2C)cc2c1OCO2 105438097 GUEZTGKIENQHRN-PSASIEDQSA-N 235.283 1.922 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)Nc1ccncc1 47028551 JIVOOAAZTXQDSV-JTQLQIEISA-N 245.286 1.488 0 40 BDAB Cc1ccccc1CC(=O)N(CC(=O)O)C1CC1 37588490 ABGNKQMWFUHRBE-UHFFFAOYSA-N 247.294 1.613 0 40 BDAB CCOCCN1CCCC[C@H]1[C@H](O)CC 71920056 ZHHJFRXPADBSCU-NWDGAFQWSA-N 215.337 1.648 0 40 BDAB O=C(O)c1ccnn1-c1cccc(F)c1 106885967 RYVJMSVUEYZNDA-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB COCCN(CCCCO)Cc1ccccc1 170870762 KUHGXAJVOITHCT-UHFFFAOYSA-N 237.343 1.908 0 40 BDAB Cc1cc(C)n(-c2nc(N)cc(Cl)n2)n1 58158980 NZRHHGCYLDBWLG-UHFFFAOYSA-N 223.667 1.515 0 40 BDAB CN(C)c1ccc(C(=O)N2CCC[C@@H](O)C2)cc1 12537945 AEDADBLPKKQULE-CYBMUJFWSA-N 248.326 1.350 0 40 BDAB CCC[C@](C)(NC(=O)C1CCOCC1)C(=O)O 36339634 GRZCOMOCRHGIKH-LBPRGKRZSA-N 243.303 1.173 0 40 BDAB CC[C@H](N)C(=O)N(CCC(C)C)C1CC1 37807045 HNDQODGVCVRQSN-NSHDSACASA-N 212.337 1.761 0 40 BDAB C[C@@H](OC(=O)c1c(F)cccc1Cl)C(N)=O 3382775 FVLHWPMTOKQUQK-RXMQYKEDSA-N 245.637 1.510 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCCCn1ccnc1 48343760 AZVJKIUSNYSUNR-GFCCVEGCSA-N 233.315 1.746 0 40 BDAB CCCCNC(=O)Nc1cc(C)nn1CCO 48366179 ZCHQQVISOHMPEY-UHFFFAOYSA-N 240.307 1.105 0 40 BDAB CC(=O)N[C@H](C(=O)N1CCC[C@@H](C)C1)C(C)C 12972033 IMVNZLYCNWKKJM-PWSUYJOCSA-N 240.347 1.406 0 40 BDAB C[C@H](CO)NC(=O)COc1ccc2c(c1)CCC2 12974568 AAGTWYUYFBNTGV-SNVBAGLBSA-N 249.310 1.051 0 40 BDAB Cc1ccccc1OCCNCCn1cccn1 70011575 UPPFNZVZVMOQNY-UHFFFAOYSA-N 245.326 1.860 0 40 BDAB CCCCCC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1 48733243 WOZVOAHUJUJUNW-QMMMGPOBSA-N 240.307 1.187 0 40 BDAB O=C(NCCC1=CCCCC1)c1ccc[nH]c1=O 13019765 LNWGWQGVTJECPK-UHFFFAOYSA-N 246.310 1.995 0 40 BDAB Cc1cc(O)cc2oc(C[C@H](C)O)cc(=O)c12 13311797 ZYCNQWOKCMJKEZ-QMMMGPOBSA-N 234.251 1.730 0 40 BDAB endogenous,in-man CCCCOC(=O)[C@@H]1CC(Cl)=NO1 4535754 OHCFPFGRUSPXGW-LURJTMIESA-N 205.641 1.671 0 40 BDAB COC(=O)C[C@H]1c2ccccc2CCN1C(C)=O 65626569 AERPDNUZXOSXOZ-ZDUSSCGKSA-N 247.294 1.695 0 40 BDAB Cc1ccc(S(=O)(=O)n2ccnc2)c(C)c1 6628409 XYDPVTDMFZEQSA-UHFFFAOYSA-N 236.296 1.737 0 40 BDAB COCCOCCOc1ccc(C)cc1N 14629553 QMQWJGBVBOKYFF-UHFFFAOYSA-N 225.288 1.619 0 40 BDAB COCCCNC(=O)/C=C/c1ccccc1 5669762 WTXFGFZUGOPNTM-CMDGGOBGSA-N 219.284 1.853 0 40 BDAB O=C(NC1(C(=O)O)CCCCC1)c1ccoc1 19442178 PKHOWYGEBPDKIW-UHFFFAOYSA-N 237.255 1.797 0 40 BDAB Cc1[nH]c2ccccc2c1C(=O)O[C@@H](C)C(N)=O 16296109 GXVADFABLLSZEJ-QMMMGPOBSA-N 246.266 1.507 0 40 BDAB Cc1ocnc1C(=O)OC[C@H]1CC[C@H](C)O1 97022497 VDRHQYJXMSJLDK-IONNQARKSA-N 225.244 1.707 0 40 BDAB Cc1nsc(N2C[C@@H](C)O[C@H](C)C2)n1 84286860 UXNQAHCNOXNZAL-RNFRBKRXSA-N 213.306 1.460 0 40 BDAB C[C@H]1C[C@H](NC(=O)N(C)CCO)CC[C@H]1C 97114810 YVYVYTGLJWFZKN-OUAUKWLOSA-N 228.336 1.445 0 40 BDAB CCCCN1CCCN(C(=O)CC)CC1 97159126 GHJXMOZHEOAYQZ-UHFFFAOYSA-N 212.337 1.731 0 40 BDAB Cc1cc(NC(=O)[C@@H](C)S[C@@H](C)CO)on1 79096554 MRUANHJVMZRXIE-JGVFFNPUSA-N 244.316 1.424 0 40 BDAB CC[C@@H]1CCC[C@@H]1NC(=O)N(C)CC[C@@H](C)O 95971277 GLPYYMXOCRBNDK-UTUOFQBUSA-N 242.363 1.977 0 40 BDAB Cc1c(Cl)cccc1-n1cc(CCO)nn1 52221289 ZUJWQWJTDPHVQZ-UHFFFAOYSA-N 237.690 1.764 0 40 BDAB Cc1ccc(C)c(Nc2ncc(C)c(=O)n2N)c1 408978290 HTOKOZTZDWHSJQ-UHFFFAOYSA-N 244.298 1.626 0 40 BDAB N[C@@H](Cc1c[nH]c2c(F)cccc12)C(=O)O 27547056 ADMHYWIKJSPIGJ-VIFPVBQESA-N 222.219 1.261 0 40 BDAB CSc1ncc(CNCc2cccnc2)cn1 62717207 ALAVYXXPIJUEEV-UHFFFAOYSA-N 246.339 1.883 0 40 BDAB Cc1nc(C(=O)O)nn1-c1cccc(Cl)c1 34929143 IXVDFYBOWMWBNA-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB COc1ccc2c3ncnc(NN)c3n(C)c2c1 408712495 VNFSIJBWVGLFDH-UHFFFAOYSA-N 243.270 1.416 0 40 BDAB CC(C)C(=O)NCCCN1CCCCC1 70248631 NDYUIHIYRQKTIG-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB NC[C@@H]1CCCCN1Cc1cncs1 72203314 VMNTYFGUTACXJA-VIFPVBQESA-N 211.334 1.456 0 40 BDAB O=C(O)/C=C\c1cc2cccc3c2n(c1=O)CC3 33364652 LCYDDSSZZRFPCM-PLNGDYQASA-N 241.246 1.655 0 40 BDAB CCOC(=O)[C@H]1CC[C@@H](C(F)(F)F)NC1 79035416 BMBTXOVEYNKLNZ-BQBZGAKWSA-N 225.210 1.480 0 40 BDAB c1cnc(N2CCOCC2)c(C2=NCCC2)c1 72216203 LHAPRQRPKQXDHY-UHFFFAOYSA-N 231.299 1.501 0 40 BDAB CCCNC(=O)COc1ccc(C)cn1 77240499 AFRUSJIOGUBQFU-UHFFFAOYSA-N 208.261 1.295 0 40 BDAB CN[C@@H](C(N)=O)c1c(Cl)cccc1Cl 37869856 OQMLFVWMNDTEMB-MRVPVSSYSA-N 233.098 1.739 0 40 BDAB CC(C)(C)C(=O)N1CC[C@H](c2ccnc(N)n2)C1 72383310 ZOLPPXCXFZIJFQ-VIFPVBQESA-N 248.330 1.421 0 40 BDAB CNC(=S)Nc1ncc(Cl)nc1Cl 223864190 RJIJKMWGBIFBOJ-UHFFFAOYSA-N 237.115 1.700 0 40 BDAB CC1(C)CC(=O)Nc2cc(C(=O)O)ccc2N1 84145288 WRABQNYUTXYZSG-UHFFFAOYSA-N 234.255 1.918 0 40 BDAB CC(=O)N1CCN([C@@H]2CCc3ccccc32)CC1 49719852 DZHRQJKNAGNSMD-OAHLLOKOSA-N 244.338 1.838 0 40 BDAB Cc1cc(C(=O)O)c(=O)n(Cc2ccccc2)n1 225791565 PGFDDEULLPEOOF-UHFFFAOYSA-N 244.250 1.298 0 40 BDAB CN[C@@H]1CCN(C(=O)c2cc(C)ccc2F)C1 96482489 BMVYHZMGLCYGGO-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB Cc1ccccc1N1CCN(C[C@H](C)N)CC1 96523933 NLKVBHBSBRPHAA-ZDUSSCGKSA-N 233.359 1.464 0 40 BDAB CN1CCC[C@H]1C(=O)N1CCC(CF)CC1 334543674 OSVQFUUEQNIIJE-NSHDSACASA-N 228.311 1.289 0 40 BDAB CNC(=O)Cc1noc(C[C@H]2C[C@H]3CC[C@@H]2C3)n1 96469572 IPQGOTXUKZCIFD-IVZWLZJFSA-N 249.314 1.337 0 40 BDAB CCC(=O)N1CCO[C@@](C)(c2n[nH]cc2C)C1 257275337 NOXXZXXWXFCHBW-GFCCVEGCSA-N 237.303 1.202 0 40 BDAB CN(CC(=O)C(F)(F)F)C(=O)OC(C)(C)C 256054626 XBYKJNPQNKLIEU-UHFFFAOYSA-N 241.209 1.985 0 40 BDAB COc1ccc([C@@H]2COC(=O)[C@@H]2C(=O)O)cc1 252481369 CKBVORIXADHGSD-UWVGGRQHSA-N 236.223 1.036 0 40 BDAB O=C(O)c1cn(-c2cccc(F)c2)cn1 50225891 XWIGWVGSCDNYCZ-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CC(C)(C)Cn1cc([C@H]2CCOC2)nn1 864629461 NDLNRJUMYYJTOP-VIFPVBQESA-N 209.293 1.828 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H](N)CO2)C1 91304420 XRSPAFPVVVLQTD-SKDRFNHKSA-N 242.319 1.114 0 40 BDAB CC(C)(C)CNc1ncc(C(=O)O)cn1 307451584 QVGJFDFMLLJIKS-UHFFFAOYSA-N 209.249 1.633 0 40 BDAB c1sc(C2CC2)nc1CN1CCOCC1 154527330 BIRMVJGBGNQDSM-UHFFFAOYSA-N 224.329 1.853 0 40 BDAB CN1C(=O)C[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12 5551807 OUOZACPLMOXOSK-QWHCGFSZSA-N 232.283 1.288 0 40 BDAB CC[C@H]1Oc2ncc(Cl)cc2NC1=O 5719040 YEDDJHSXROFYOL-SSDOTTSWSA-N 212.636 1.845 0 40 BDAB CC1=N[S@](C)(=O)=c2ccc(C)cc2=N1 17126356 OJCFWEJLSCKRAV-CQSZACIVSA-N 208.286 1.127 0 40 BDAB Nc1cc(-c2ccc3c(c2)OCO3)[nH]n1 19487920 AKOLIWNDJVYUDV-UHFFFAOYSA-N 203.201 1.388 0 40 BDAB CC(=O)N[C@@H]1CCCC[C@@H]1N(CCO)C(C)C 169676202 KFMFJKAQLUCOSW-OLZOCXBDSA-N 242.363 1.136 0 40 BDAB CCn1c(-c2nonc2N)nc2cc(F)ccc21 28460717 NUTGASVSNUNYIX-UHFFFAOYSA-N 247.233 1.828 0 40 BDAB O=C(NCCCOC1CCCC1)C1CC1 61260824 PZQCUFCIVGLWCL-UHFFFAOYSA-N 211.305 1.862 0 40 BDAB CC(C)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 18086221 SQUPUUGLTAUWET-DTIDVZRVSA-N 219.284 1.450 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@H]2CCC[C@H]21 17782902 ZKPXYAMAGDPPHO-FOSCPWQOSA-N 223.297 1.612 0 40 BDAB COCCCOc1ccc(N)cc1OC 50505164 CHGCGUKHCSPCEJ-UHFFFAOYSA-N 211.261 1.693 0 40 BDAB in-vitro CCOC(=O)[C@@H](C)NCc1ccccc1 159416 QDBFFNIUCGDMQN-SNVBAGLBSA-N 207.273 1.728 0 40 BDAB CCOc1ccc(NNC2=C(N)N=NC2=O)cc1 100519949 SREIUCJTXBECHE-UHFFFAOYSA-N 247.258 1.122 0 40 BDAB CCCCC[C@@H](C)NC(=O)N[C@@H](C)C(=O)OC 2436974 VGFJZRAXKGDASL-ZJUUUORDSA-N 244.335 1.816 0 40 BDAB CCn1cc(Nc2cc(Cl)nc(N)n2)cn1 59420484 GLFCAKCUKOSOBE-UHFFFAOYSA-N 238.682 1.672 0 40 BDAB C[C@H](NC(=O)Nc1nccs1)[C@@H]1CCCO1 40525550 VIRJZWWCZGFJIC-YUMQZZPRSA-N 241.316 1.832 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1O)c1ccccc1 1583689 WIJPGRLOJGSUFK-RYUDHWBXSA-N 219.284 1.720 0 40 BDAB Nc1c(C(=O)O)nnc2cc(Cl)ccc12 1643151 BADWGFOQGQMHJZ-UHFFFAOYSA-N 223.619 1.564 0 40 BDAB CCCC[C@@]1(CC)SCC(=O)NC1=O 2035540 GIEPRMIPFUOGHP-SNVBAGLBSA-N 215.318 1.715 0 40 BDAB Cc1cnn(COc2ccc(C(=O)O)cc2)c1 2535507 SALZCJJSQXNAMB-UHFFFAOYSA-N 232.239 1.926 0 40 BDAB CC(=O)Nc1ccc(OCC(=O)NC2CC2)cc1 4349974 JQQBTCWOQHUYLV-UHFFFAOYSA-N 248.282 1.302 0 40 BDAB CCC(=O)Nc1nc(SC)ns1 4898295 ISYUKYBTGUQGSB-UHFFFAOYSA-N 203.292 1.609 0 40 BDAB COc1cccc(NC(=O)[C@@H]2CCOC2=O)c1 345824 PCQACVUYTBMBOM-JTQLQIEISA-N 235.239 1.197 0 40 BDAB O=c1ncn(-c2ccc(F)cc2)c2ncccc12 481291 PXHQFAMOKKTZPU-UHFFFAOYSA-N 241.225 1.920 0 40 BDAB COC(=O)CN[C@H](C1CCCC1)C(F)(F)F 91760117 QFMQDRIOHXKRFD-SECBINFHSA-N 239.237 1.870 0 40 BDAB CN(C)[C@H](CN)c1c(F)cccc1F 22173287 LVMBNFUVGSAFBU-SECBINFHSA-N 200.232 1.526 0 40 BDAB in-vitro COC(=O)Cn1nc(C(F)F)c2c1CCC2 12394945 DPNFIUWLSAKCJD-UHFFFAOYSA-N 230.214 1.482 0 40 BDAB Cc1ccccc1C(=O)N(C)CC(=O)NC(C)C 24338439 OYHPNBZZSHGHIL-UHFFFAOYSA-N 248.326 1.592 0 40 BDAB Cc1ccc(C(=O)N2CCC(N)CC2)c(C)n1 55329921 IWBSAWIAVYNKJM-UHFFFAOYSA-N 233.315 1.262 0 40 BDAB CCn1nc(C)c2nc(C)nc(NCCOC)c21 57312592 OTLZQVZYLLZTFN-UHFFFAOYSA-N 249.318 1.521 0 40 BDAB Cc1noc(C)c1CS[C@H](C)C(N)=O 25316986 IBYBRDXDRMGWCR-SSDOTTSWSA-N 214.290 1.398 0 40 BDAB Cc1cc(NC(=O)NCCN(C)C(C)C)no1 58247787 MGZAYQUEMBGLGJ-UHFFFAOYSA-N 240.307 1.445 0 40 BDAB O=C1C[C@]2(CCNC2)Oc2ccc(F)cc21 36140989 UFFKXSQGALUFOA-LBPRGKRZSA-N 221.231 1.523 0 40 BDAB C[C@H]1CN(Cc2nc(C3CC3)no2)[C@H](C)CO1 44910625 KHDAVECPEWRRIY-BDAKNGLRSA-N 237.303 1.556 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)NCc1ccco1 44917400 UZAKUMVBQNFLLF-JTQLQIEISA-N 248.286 1.364 0 40 BDAB CC1CCC(NC(=S)NCCN(C)C)CC1 3336676 FKRKIBYHJIVKLS-UHFFFAOYSA-N 243.420 1.591 0 40 BDAB Cc1nc(-n2nc(C3CC3)cc2N)nc(O)c1C 38486282 TWEXCUAYJCHVTA-UHFFFAOYSA-N 245.286 1.444 0 40 BDAB Nc1ncc(-c2ccccc2)nc1C(=O)O 39310812 AXXUKMYAQJKPMI-UHFFFAOYSA-N 215.212 1.424 0 40 BDAB CCn1c(CCNc2ccccc2)n[nH]c1=O 65497039 ZPHCZUFQYBEEJJ-UHFFFAOYSA-N 232.287 1.246 0 40 BDAB CCCCNC(=O)COC(=O)c1cccs1 6428744 VYNDOXDTYGSKQR-UHFFFAOYSA-N 241.312 1.821 0 40 BDAB C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)O 5423547 VSEDIWREIKXZED-LURJTMIESA-N 226.207 1.420 0 40 BDAB O=c1cc(N2CCC(O)CC2)c2ccccc2o1 5517932 BVFGXXNLFDMEHI-UHFFFAOYSA-N 245.278 1.754 0 40 BDAB CCc1nonc1NC(=O)c1ccccc1 16806655 MRUITIPSKZIBQJ-UHFFFAOYSA-N 217.228 1.884 0 40 BDAB O=C(c1cc(C2CC2)n[nH]1)n1ccnc1 4876002 MNGAMWITSOETDI-UHFFFAOYSA-N 202.217 1.172 0 40 BDAB COc1ccnc(N[C@@H](C)[C@@H](C)n2cccn2)n1 69376078 VMJGZSNLXPQEHI-VHSXEESVSA-N 247.302 1.743 0 40 BDAB CC[C@H](N)c1ccccc1OCC(=O)NC 19277943 KEJOEEOJHLKCDO-JTQLQIEISA-N 222.288 1.221 0 40 BDAB in-vitro COc1cncc([C@@H](O)C(F)(F)F)c1 118866852 YLLJQFIJGFDGLW-SSDOTTSWSA-N 207.151 1.686 0 40 BDAB CC(=O)c1ccc(NCC(=O)NC2CC2)cc1 9157609 MMQBUQMABKPCRM-UHFFFAOYSA-N 232.283 1.580 0 40 BDAB CC(C)[C@@H](N)C(=O)NCCc1ccc(F)cc1 19509375 GBPUUOZEVUWENV-GFCCVEGCSA-N 238.306 1.468 0 40 BDAB CC(C)(C)n1ncc2c(N3CCCO3)ncnc21 96011374 ZKUGBVLDIXLYLX-UHFFFAOYSA-N 247.302 1.723 0 40 BDAB FC(F)(F)c1nc([C@@H]2CCCCN2)no1 19686626 OKEPUQISVKVXHR-YFKPBYRVSA-N 221.182 1.903 0 40 BDAB O=C1C[C@@H](C(=O)O)c2cccc(Cl)c2N1 62712373 GSVDPRLLOLXQCV-ZCFIWIBFSA-N 225.631 1.850 0 40 BDAB O=C(NCC[C@@H]1CCCCO1)NC1CC=CC1 97055173 LBOJOCFQDDVIKU-LBPRGKRZSA-N 238.331 1.963 0 40 BDAB C[C@@H]1CC(=O)CN(C(=O)OC(C)(C)C)C1 84309195 PIXOEWQIZRMJQU-MRVPVSSYSA-N 213.277 1.832 0 40 BDAB in-vitro CO[C@@]1(C)C[C@@H](NC(=O)NC2CC2)C1(C)C 72932091 AIPAPEPXHQQYEO-SKDRFNHKSA-N 226.320 1.652 0 40 BDAB Cc1nnc(NC(=O)N[C@@]2(C)CCOC2)s1 95439465 DECRXNNXCABNHK-VIFPVBQESA-N 242.304 1.147 0 40 BDAB COc1ccc(C(=O)O[C@@H]2CCOC2)c(C)c1 78948241 FIWWLKWEOZSRGQ-LLVKDONJSA-N 236.267 1.949 0 40 BDAB NC(=O)c1ccc(-c2ccc(N)cc2)o1 73640420 TYYFIKQEIVBECJ-UHFFFAOYSA-N 202.213 1.628 0 40 BDAB O=c1[nH]c2ccccc2n1-c1ccccn1 95850666 UNKBIBPHHBNVIJ-UHFFFAOYSA-N 211.224 1.714 0 40 BDAB C/C=C/[C@@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@H]2/C=C/C 86003513 QXZDESIVIREXNJ-UXFLTNIISA-N 236.267 1.119 0 40 BDAB CC1(C)C(NC(=O)[C@H]2CCCN2)C1(C)C 86240714 OTHGKSDWUQXVEG-MRVPVSSYSA-N 210.321 1.289 0 40 BDAB CC(C)Cn1cc(Br)c(N)n1 20313659 ARJSZAQQJXTWGZ-UHFFFAOYSA-N 218.098 1.884 0 40 BDAB CC1(C)NN2C(=O)O[C@@]3(C)CC[C@H]1[C@@]23C 4143200 WVBJXKMGVCVNFF-PPKCKEKNSA-N 210.277 1.663 0 40 BDAB O=C1CCC[C@@]2(c3ccccc3)NCCCN12 35572431 UZHDFTCCJFETLP-CQSZACIVSA-N 230.311 1.845 0 40 BDAB CN[C@H](C(=O)O)c1ccc(OC)c(OC)c1 37181007 HFWZPAXNYALKKO-JTQLQIEISA-N 225.244 1.049 0 40 BDAB COCC1CCN(c2ccccn2)CC1 79002684 USWATJXVUMTGOY-UHFFFAOYSA-N 206.289 1.944 0 40 BDAB Cc1n[nH]c(CN(C)C)c1Br 72226938 CSUOPGAMZOBMOL-UHFFFAOYSA-N 218.098 1.542 0 40 BDAB CN(Cc1ccccc1)[C@H]1CCN(CCO)C1 79414089 HIJOQLFZFMQBGJ-AWEZNQCLSA-N 234.343 1.185 0 40 BDAB Cc1cc([C@@H](C)O)cnc1N1CCOCC1 72222507 VXDJWAYYNCRNOA-SNVBAGLBSA-N 222.288 1.280 0 40 BDAB COc1cc(C(=O)O)n(-c2ccccc2C)n1 212320386 INOZVSDUEQYLDX-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB C[C@]12CC[C@@H](CC(=O)O)[C@@]1(C)CC(=O)O2 217634484 CEDAJOROIDQZNU-XROYCOCOSA-N 212.245 1.583 0 40 BDAB Cc1ccc(-n2nnc(C(N)=S)c2C)cc1 45918743 ZSHRERFDXRWLLP-UHFFFAOYSA-N 232.312 1.518 0 40 BDAB CCC(=O)N1CCC[C@H](Cc2ccc(N)nn2)C1 72387241 XFBOZDNVCLVBTC-SNVBAGLBSA-N 248.330 1.250 0 40 BDAB COc1ccc([C@H]2C[C@@H]2CN)c(OC)c1 41215842 RPNVHDCLEYPKNI-KCJUWKMLSA-N 207.273 1.766 0 40 BDAB COc1cccc(NC(=O)c2cccc[n+]2[O-])c1 46085436 KQGRNSLEJYUREE-UHFFFAOYSA-N 244.250 1.581 0 40 BDAB Cc1ccccc1C(=O)N1CCCC[C@@H]1CN 44541168 DWDGCYMFIOXKAR-GFCCVEGCSA-N 232.327 1.948 0 40 BDAB O=C(O)C1(C(=O)O)CC(Cc2ccccc2)C1 85393967 RCHDILHFCCAHDW-UHFFFAOYSA-N 234.251 1.795 0 40 BDAB COCC(=O)N1CCN(C)Cc2ccccc21 82276469 HDNXXXVVOYKTIG-UHFFFAOYSA-N 234.299 1.111 0 40 BDAB CC1=C(C(=O)O)[C@@H](c2ccc(C)cc2)CC(=O)N1 44563710 LSOCVXKXBIYWHJ-LLVKDONJSA-N 245.278 1.957 0 40 BDAB Cc1cc(SCC(=O)O)nc(C2CC2)n1 49468849 SPXDXLLQJIYPTE-UHFFFAOYSA-N 224.285 1.839 0 40 BDAB CCCCN1C(=O)C(C)=C(C)[C@H]1OC(C)=O 199403980 AKWMVRQEQDDJDF-GFCCVEGCSA-N 225.288 1.854 0 40 BDAB C[C@@H]1CCCN(c2ccncc2CN)C1 88114697 UISRPZWNRQHEQU-SNVBAGLBSA-N 205.305 1.777 0 40 BDAB CCn1cc(N)c(C(=O)N(C)c2ccccc2)n1 87874679 RWHJXNQWMQNZFH-UHFFFAOYSA-N 244.298 1.762 0 40 BDAB CCOc1ccc(C)cc1CNCCO 95094916 GVPWCNCBYLFTDZ-UHFFFAOYSA-N 209.289 1.476 0 40 BDAB CC[C@H](C(=O)NC[C@@H]1CO1)c1ccccc1 95097075 YKYRAHICBRTURJ-NEPJUHHUSA-N 219.284 1.695 0 40 BDAB c1cncc(COC2CC3(CNC3)C2)c1 96509133 UYCXQKXTLGCUKG-UHFFFAOYSA-N 204.273 1.350 0 40 BDAB CC[C@@H]([C@H](N)c1ccccc1F)S(C)(=O)=O 96524891 MZVSQCWMUMSRHL-WDEREUQCSA-N 245.319 1.649 0 40 BDAB O=C(O)c1[nH]nnc1Nc1cccc(F)c1 96517203 OAEBXOSPTXIPEK-UHFFFAOYSA-N 222.179 1.386 0 40 BDAB O=C(O)CC(=O)COCc1ccccc1 98213476 ORYURBMWVSADFI-UHFFFAOYSA-N 208.213 1.247 0 40 BDAB C[C@H](Oc1cccnc1)C(=O)N1CCCO1 97096160 PBACFNZBSBBOIM-VIFPVBQESA-N 222.244 1.013 0 40 BDAB CC(C)(C)C(=O)NCc1ccccc1CC(=O)O 98174991 MIJDSJBVNAXEOH-UHFFFAOYSA-N 249.310 1.976 0 40 BDAB CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccncc1)C2 248376271 CCWPVNHLHLJSGU-YNEHKIRRSA-N 246.310 1.721 0 40 BDAB Cc1cnn(C)c1CNc1cc(C)n(C)n1 256050992 HHHCXDOFJCNVMJ-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CC[C@H]1C(=O)NN=C1c1cccc(C)c1 634581668 AGPNFKSXOKZRJH-SNVBAGLBSA-N 202.257 1.855 0 40 BDAB C[C@H](CCCO)N[C@@H]1CSC1(C)C 388815811 SFIMWHXUVLFQPZ-RKDXNWHRSA-N 203.351 1.631 0 40 BDAB Cc1nc(C(=O)N2CC(F)C2)sc1C 683570114 NQWPZPFKNSMREN-UHFFFAOYSA-N 214.265 1.554 0 40 BDAB CCCCN1CCCC[C@@H]1CNCCC(=O)O 69808037 HALRDFSMVPJLBM-GFCCVEGCSA-N 242.363 1.705 0 40 BDAB CCCCS(=O)(=O)NCc1c(C)noc1C 74849528 JCHKDNVLBPPILK-UHFFFAOYSA-N 246.332 1.511 0 40 BDAB COC[C@@H](C)NC(=O)c1c[nH]nc1C1CC1 95945639 CEPSPNOGWYHCQG-SSDOTTSWSA-N 223.276 1.052 0 40 BDAB CC(C)C[C@](C)(NC(=O)C1CCC1)C(N)=O 78619441 BFPVLBIFCDTPRN-LBPRGKRZSA-N 226.320 1.193 0 40 BDAB CC(C)(C)c1nnc(N2CCC[C@H]2CO)s1 79109379 ORPJNSIWDXCPDA-QMMMGPOBSA-N 241.360 1.797 0 40 BDAB Cc1nc(C)n(C[C@@H](O)COc2ccccc2)n1 89718007 FCGJOUZMLZOXDX-GFCCVEGCSA-N 247.298 1.335 0 40 BDAB CCCO[C@H]1CCCN([C@@H](C)C(=O)N(C)C)C1 95399531 BKIXVAGWEMOMFB-RYUDHWBXSA-N 242.363 1.354 0 40 BDAB O=C(c1ccco1)N1CC[C@]2(CCOC2)C1 96051048 UFFZLQMEFZUPAO-LBPRGKRZSA-N 221.256 1.532 0 40 BDAB Nc1ccc(N[C@H]2CC[C@H](O)CC2)nc1 100809995 PSJLVIOGQMEMPY-AOOOYVTPSA-N 207.277 1.379 0 40 BDAB CCNC(=S)N[C@@H]1CSC1(C)C 306343888 CYNMGSZCHYRWJP-ZCFIWIBFSA-N 204.364 1.364 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCC[C@@H]2N)C1 606301508 GOGHJHZAPZENOK-VIFPVBQESA-N 226.320 1.735 0 40 BDAB CN(C)Cc1noc(N)c1-c1ccccc1 11851053 YHXFEJSSJPHGJG-UHFFFAOYSA-N 217.272 1.985 0 40 BDAB Cc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 12409133 UUGULLSNDIRBJI-JXMROGBWSA-N 216.240 1.518 0 40 BDAB O=C(c1ccc(F)cc1)N1CCC[C@H](O)C1 12978758 JSOIPJUBYSUGSF-NSHDSACASA-N 223.247 1.423 0 40 BDAB COc1ccc(CN2C[C@@H](C)N(N)[C@H](C)C2)cc1 19167599 RGRJYOKQNWGSAD-VXGBXAGGSA-N 249.358 1.464 0 40 BDAB CCOC(=O)/C=C1\CCC=C1N1CCOCC1 3219714 VVQFLWDFZUIVDL-ZHACJKMWSA-N 237.299 1.486 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@H]1CN 953075409 MBKZWKQHJYYLPU-KXUCPTDWSA-N 226.320 1.591 0 40 BDAB Cc1cnn(CCN2C[C@H]3CCC[C@@H]3C2)c1 334207440 LFJNMMYSWBCWQP-CHWSQXEVSA-N 219.332 1.923 0 40 BDAB CC1(CN2CCN3C(=O)CC[C@@H]3C2)CC1 555595104 KYHGECNVDLMVSO-SNVBAGLBSA-N 208.305 1.093 0 40 BDAB CC(C)(C)NCC(=O)c1ccc(O)c(CO)c1 35904942 WHJAFZHZZCVHJI-UHFFFAOYSA-N 237.299 1.455 0 40 BDAB in-vitro CCN(CCC(=O)O)C(=O)c1cccc(C)c1 38022911 MPKLZVWFMURXMV-UHFFFAOYSA-N 235.283 1.932 0 40 BDAB O=C(C1=COCCO1)N1CCc2ccccc21 23623285 RWYAPIBXYBZLCO-UHFFFAOYSA-N 231.251 1.464 0 40 BDAB O=C(O)/C=C/C(=O)n1cnc2ccccc21 510033 GBACTRJWNJUBMH-AATRIKPKSA-N 216.196 1.317 0 40 BDAB CNC(=O)Cc1cc(OC)c(OC)c(OC)c1 5392412 BZGPYHLBJGOKTQ-UHFFFAOYSA-N 239.271 1.001 0 40 BDAB O=C(/C=C/c1cccnc1)NCC1CC1 40051771 OYBVXOKTEMRADM-AATRIKPKSA-N 202.257 1.621 0 40 BDAB COc1ccccc1CC(=O)N1CC[C@H](CN)C1 50246258 WVRZZEJHWSIIHA-LLVKDONJSA-N 248.326 1.045 0 40 BDAB CC(C)NC(=O)c1cc2ccc(O)cc2oc1=O 147903 DPIYMRXOOAIJKE-UHFFFAOYSA-N 247.250 1.637 0 40 BDAB COC(=O)c1cnc2cc3c(cc2c1)OCCO3 1857793846 HSCLOYZYGQAQIP-UHFFFAOYSA-N 245.234 1.793 0 40 BDAB CN(C)c1ccc(CNC(=O)C2CC2)cn1 40510865 FHPPHSQDGNHRAJ-UHFFFAOYSA-N 219.288 1.174 0 40 BDAB CCCC(=O)OCCN(CC)C(=O)CCC 1687925 WIDCBXCSJKGBEW-UHFFFAOYSA-N 229.320 1.978 0 40 BDAB CC1(C)[C@@H](CC(=O)O)C[C@@H]1CC(=O)O 1700902 PCRVHQBDCRKTGV-RNFRBKRXSA-N 200.234 1.598 0 40 BDAB CC[n+]1cn(-c2ccc(Cl)cc2)nn1 1703398 LTGUQCZTGSUQBM-UHFFFAOYSA-N 209.660 1.228 0 40 BDAB COC(=O)C[C@]12CCC[C@](C)(CC(=O)N1)C2 1703811 AKLOOJWMGKNZMM-NEPJUHHUSA-N 225.288 1.389 0 40 BDAB C[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 213840 GECDPAZVMYKDEE-QMMMGPOBSA-N 217.276 1.589 0 40 BDAB O[C@H]1CCCN(Cc2nnc(-c3ccco3)o2)C1 20941377 JZMSQMCYXCRDKK-VIFPVBQESA-N 249.270 1.286 0 40 BDAB COCCCNC(=O)c1cc(Cl)ccc1O 36923146 GNDQJVBUUFXMEA-UHFFFAOYSA-N 243.690 1.812 0 40 BDAB C[C@@H](SCC(=O)N[C@H](C)C1CC1)C(=O)O 32745096 YHLIVGODCRZVBC-RNFRBKRXSA-N 231.317 1.107 0 40 BDAB Cc1ccc(Cc2nnc(S)n2N)cc1C 8732357 WPNVQKQGPVRKNO-UHFFFAOYSA-N 234.328 1.488 0 40 BDAB O=C(O)CNC(=O)Cc1ccc(Cl)cc1 11888624 ICNZFAOCVBQFRP-UHFFFAOYSA-N 227.647 1.083 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H](C(=O)O)C2)c1 11891267 VHZKZWLSVHAKOZ-GFCCVEGCSA-N 247.294 1.932 0 40 BDAB C/C=C1\NC(=S)N(c2ccccc2)C1=O 100645951 SXYSWGDIVRMEDE-MBXJOHMKSA-N 218.281 1.812 0 40 BDAB NCC(=O)Nc1cccc(Br)c1 11957166 XNBBFUUGTXSLBZ-UHFFFAOYSA-N 229.077 1.346 0 40 BDAB in-vitro NC[C@@H]1CN(c2cccc(Cl)c2)C(=O)O1 11920037 ABVJAYHLEOFPPN-SECBINFHSA-N 226.663 1.624 0 40 BDAB OCc1ccnc([C@@H]2CCCC[C@H]2O)c1 57348503 CXJCVSAORSXPEU-CMPLNLGQSA-N 207.273 1.592 0 40 BDAB O=C(O)[C@H]1CS[C@H](c2c[nH]c3ccccc23)N1 59066244 WUEBKLMRCKZPFG-GHMZBOCLSA-N 248.307 1.956 0 40 BDAB in-vitro COc1ccccc1CCC(=O)Nc1nc[nH]n1 23143199 RORWJJQJNFMBLH-UHFFFAOYSA-N 246.270 1.385 0 40 BDAB CC[C@@H](CNC(=O)C1CCC1)N1CCCC1 42498377 KHLAPXUWOYXRFQ-LBPRGKRZSA-N 224.348 1.777 0 40 BDAB CCOC(=O)C(=O)Nc1cccc2ncccc12 2733716 PZNBWSDVKFBGQP-UHFFFAOYSA-N 244.250 1.736 0 40 BDAB COCCCNC(=O)c1cc(Cl)c[nH]1 27689784 WWWJDVFGJFMLLG-UHFFFAOYSA-N 216.668 1.434 0 40 BDAB COC(=O)CCCCCNC(=O)C(C)(C)C 35248893 KXBBGVAPKGCQAH-UHFFFAOYSA-N 229.320 1.882 0 40 BDAB COc1cccc(CNC[C@@H]2CCOC2)c1 37680225 CSCIZPPOAIRCHD-LBPRGKRZSA-N 221.300 1.821 0 40 BDAB CCN(CC)c1ncc(Cl)c(C(=O)O)n1 3175688 NVKLOSGIRBPOMJ-UHFFFAOYSA-N 229.667 1.674 0 40 BDAB in-vitro O=C(O)c1cccn1Cc1ccncc1 35431547 KCVWZQCSHAEPIG-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB in-vitro CCC[C@](C)(NC(=O)C=C(C)C)C(=O)O 36337362 LBLJUSZQNINDKZ-NSHDSACASA-N 213.277 1.712 0 40 BDAB CC(C)(CO)NC[C@H](O)c1cccc(Cl)c1 61997368 YFZYUTRLOMRWGU-NSHDSACASA-N 243.734 1.734 0 40 BDAB CCOC(=O)N(C)CC(=O)NC1CCCCC1 48018818 GBXRRNZYAXWWFA-UHFFFAOYSA-N 242.319 1.524 0 40 BDAB CCc1ccc(NC(=O)CNC[C@@H](C)O)cc1 3342426 SXISHBAYEUBTMM-SNVBAGLBSA-N 236.315 1.158 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)c1ccoc1 48431688 BIFMOJGMUOUGCX-JTQLQIEISA-N 223.272 1.778 0 40 BDAB Brc1cccc2c1NCCNC2 62613028 MIBZMYAECHYSKA-UHFFFAOYSA-N 227.105 1.964 0 40 BDAB C[C@H]1NCCn2c(COCC3CC3)cnc21 306144432 ZEVVFQOMNVVKBB-SECBINFHSA-N 221.304 1.474 0 40 BDAB O=C(O)Cc1ccc2c(c1)C(=O)CCC2 38812355 YKPMPPPPIFOHSF-UHFFFAOYSA-N 204.225 1.833 0 40 BDAB COCCN(CC(C)C)C(=O)[C@H]1CC[C@@H](N)C1 91539421 IPYJEPWKOZWAIX-NWDGAFQWSA-N 242.363 1.245 0 40 BDAB CN(C)CCCn1cc(Br)cn1 82046607 ZUSVTHQIASKDAT-UHFFFAOYSA-N 232.125 1.597 0 40 BDAB CCN1CCO[C@H](CNCc2ccsc2)C1 69972560 JLYKGFMPFSJSHM-GFCCVEGCSA-N 240.372 1.558 0 40 BDAB C[C@H](OC(=O)c1cc2c(s1)CCC2)C(N)=O 4581514 YZQKCEUSJFWVTE-LURJTMIESA-N 239.296 1.267 0 40 BDAB Fc1ccc2c(c1)CCC[C@@]21COCCN1 306145608 KLVYBBMLHHRFGY-CYBMUJFWSA-N 221.275 1.977 0 40 BDAB Cc1nnc2n1CCN(CCc1ccncc1)C2 72267499 OWMDWMULTXBNPN-UHFFFAOYSA-N 243.314 1.040 0 40 BDAB CCc1noc(C)c1CN[C@H](CO)C(C)C 97094656 KYLTTWQCOOSVLS-GFCCVEGCSA-N 226.320 1.652 0 40 BDAB CN(C)c1ccc(-c2cc(CN)n[nH]2)cc1 76819358 ZUKZVKZPCNRFLL-UHFFFAOYSA-N 216.288 1.601 0 40 BDAB COc1cc(CN[C@@H](C)[C@@H]2CCCO2)ccn1 97108707 RZJIXBLIOHEUQF-JQWIXIFHSA-N 236.315 1.747 0 40 BDAB CCn1cc(CCC(=O)NCC(C)C)c(C)n1 28576728 GXOQUYLXOHREGH-UHFFFAOYSA-N 237.347 1.916 0 40 BDAB CC(=O)N1CCN[C@@H](c2ccccc2F)C1 72343995 KKRRHAWZCKQGCT-GFCCVEGCSA-N 222.263 1.319 0 40 BDAB OCc1nc(F)ccc1Br 95348335 JUARSXWHXUHGHN-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB in-vitro CCCNC(=O)[C@@H](C)Sc1nccc(C)n1 78879561 KLIHYMONSLVFER-SECBINFHSA-N 239.344 1.792 0 40 BDAB CC(C)C(=O)N1CC[C@@H](NCC2CC2)[C@@H](C)C1 95402500 UFKZREJRNBWRPL-WCQYABFASA-N 238.375 1.879 0 40 BDAB Nc1ncnc2c(-c3ccc(F)cc3)cnn12 20153841 AGEWYMBNMMFCEI-UHFFFAOYSA-N 229.218 1.513 0 40 BDAB CCCCn1c(N)cc(=O)n(CCCC)c1=O 65734221 RUCRYNNIDGUZSR-UHFFFAOYSA-N 239.319 1.192 0 40 BDAB in-vitro CCn1nc(N)cc1C(=O)N1CCCC[C@@H]1C 408717121 VYEPPYJEKHAQIC-VIFPVBQESA-N 236.319 1.500 0 40 BDAB O=C(CCc1cccnc1)NCC1CC1 36393479 MJNGVVJFUSPDRR-UHFFFAOYSA-N 204.273 1.540 0 40 BDAB CC(Cc1ccccc1)(C(=O)O)C(=O)O 3844125 ZKNCHFIFMHZVCK-UHFFFAOYSA-N 208.213 1.405 0 40 BDAB biogenic CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 77918785 LWTOBYXJTDIFEF-BDAKNGLRSA-N 231.292 1.003 0 40 BDAB COc1ccc(-c2nnc3n2CCC3)cc1 75321786 BGDFNQNYXOIGDG-UHFFFAOYSA-N 215.256 1.900 0 40 BDAB O[C@H]1CCCN[C@H]1Cc1ccc(Cl)cc1 75152806 ARQOWNBIRVRIPQ-RYUDHWBXSA-N 225.719 1.995 0 40 BDAB CC[C@@H](C)NC(=O)c1n[nH]cc1Cl 32610853 DVALGSVNTHGBRV-RXMQYKEDSA-N 201.657 1.591 0 40 BDAB CN1C(=N)N=C(O)/C1=C/c1cccnc1 33155138 IRJBOJXAYASJRL-YVMONPNESA-N 202.217 1.259 0 40 BDAB c1cnc(N2CCNCC2)c(C2=NCCC2)c1 72216323 FBDCZBVXPNVJPF-UHFFFAOYSA-N 230.315 1.074 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@H]1N 218418437 RHJJQEUGCMQWRN-TUAOUCFPSA-N 239.340 1.223 0 40 BDAB C[C@]1(C(=O)O)CC(Cc2ccccc2)=NO1 217846943 CCKAJYKTHJYLHR-GFCCVEGCSA-N 219.240 1.849 0 40 BDAB O=C(O)c1ncccc1OCC(F)(F)F 42393955 ZYVCUJPSTZGVCU-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB in-vitro CN(Cc1ccco1)C(=O)c1ccc(=O)n(C)c1 48235203 APUWRKXRMGZDLB-UHFFFAOYSA-N 246.266 1.251 0 40 BDAB Nc1cc(Cl)ccc1N1CC[C@@H](O)C1 42783204 QNNVZKXADLERMM-MRVPVSSYSA-N 212.680 1.493 0 40 BDAB O=C(OCC[C@@H]1CCCNC1)c1cccnc1 42769494 RVWCDJNBAZMHEF-NSHDSACASA-N 234.299 1.628 0 40 BDAB CC[C@H](C)C(=O)NCc1cccc(NC(N)=O)c1 48325640 DJHALLZJKABUCY-VIFPVBQESA-N 249.314 1.840 0 40 BDAB CCOC(=O)C(=O)c1ccc(COC)cc1 43504527 SZPZQZXHZBKKJR-UHFFFAOYSA-N 222.240 1.579 0 40 BDAB Cc1ccc2c(c1)nnn2C1CCNCC1 84326185 FFGQUBICQUKNSG-UHFFFAOYSA-N 216.288 1.664 0 40 BDAB N=C(N)c1ccc(Br)nc1 82046785 FMAPHMYZSAAORW-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB COC(=O)c1ccc(CO[C@H]2CCNC2)cc1 42782957 RRKRINJSIUHTLK-LBPRGKRZSA-N 235.283 1.352 0 40 BDAB CN(C)c1nnc(SCC(C)(C)O)s1 82580116 QEAMCWQNECFDRO-UHFFFAOYSA-N 233.362 1.467 0 40 BDAB Cc1cccc(CCN2C[C@@H](C(=O)O)CC2=O)c1 49835153 DHZHDFISUUSFOA-LBPRGKRZSA-N 247.294 1.471 0 40 BDAB C1CC(c2nnc([C@H]3CCCNC3)o2)C1 83345145 YNSZMOOALAMFBJ-VIFPVBQESA-N 207.277 1.804 0 40 BDAB Cc1ccccc1[C@@H](C)N1CCNC(=O)CC1 89689144 IEUSMYFMUWTXRD-GFCCVEGCSA-N 232.327 1.878 0 40 BDAB O=C(O)c1cccc2c1C(=O)NC1(CCC1)N2 90661415 DCRWDISMMWPNQV-UHFFFAOYSA-N 232.239 1.420 0 40 BDAB Cn1ncnc1S[C@H](C(N)=O)c1ccccc1 97375552 OTVSIZQDDOFBQD-VIFPVBQESA-N 248.311 1.134 0 40 BDAB Cc1ccc(-c2c[nH]nc2S(C)(=O)=O)cc1 96524716 GUHJLHDHJAHNJD-UHFFFAOYSA-N 236.296 1.789 0 40 BDAB CC(C)NC(=O)[C@H]1CCC2(CCNCC2)C1 96227842 ZWNUJGMQESCKQT-NSHDSACASA-N 224.348 1.681 0 40 BDAB CCC[C@H](N)CN(CC)Cc1cnn(CC)c1 96523983 ZEQIKVPKGYRXIY-ZDUSSCGKSA-N 238.379 1.852 0 40 BDAB O=C(O)[C@@H]1C(=O)OC[C@@H]1c1ccc(F)cc1 242575084 NRFSZYNUYRPNOJ-RKDXNWHRSA-N 224.187 1.167 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NCc1cccc(C)c1 242459228 BQEVIINMSREMKT-NSHDSACASA-N 248.326 1.526 0 40 BDAB c1cnc(-c2cn[nH]c2)c(C[C@@H]2CCNC2)n1 257207400 BHONPDHTMHDQOT-VIFPVBQESA-N 229.287 1.019 0 40 BDAB O=C(NC[C@H](O)c1ccoc1)c1ccccn1 85471612 NUKPAJJVAOAWCI-NSHDSACASA-N 232.239 1.138 0 40 BDAB O=C(CC(=O)c1ccncc1)c1ccncc1 101786769 XMRYQPHPFFLECV-UHFFFAOYSA-N 226.235 1.932 0 40 BDAB CCCOCc1nn(C)cc1C(=O)OC 575441561 VERNSZMIGVUQHJ-UHFFFAOYSA-N 212.249 1.133 0 40 BDAB Cn1ccc(=O)n1CC12CCC(CC1)C2 664048064 CVIAKVPHXOIRTF-UHFFFAOYSA-N 206.289 1.767 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1ccsc1 74716998 OMDYJQQWXXSYGU-VIFPVBQESA-N 211.286 1.657 0 40 BDAB C[C@H](O)[C@@H](C)SCC(=O)N1CCCCC1 79073005 RUMXZKBXPZMOKG-VHSXEESVSA-N 231.361 1.501 0 40 BDAB COC(=O)c1ccc(CC[N+](=O)[O-])cc1 221316671 SHJKNENLTXTSRO-UHFFFAOYSA-N 209.201 1.292 0 40 BDAB CC[C@H](C(=O)NC(=O)NO)c1ccccc1 5420202 VGIZMZQKTUWQRL-VIFPVBQESA-N 222.244 1.395 0 40 BDAB CC1=NN(C(=O)c2ccc(O)cc2)[C@](C)(O)C1 5416574 JAJIUPPHZFQGQD-GFCCVEGCSA-N 234.255 1.323 0 40 BDAB CS[C@H]1N=NC(C(C)(C)C)=C(N)N1 16322732 QYYFCOCBNXIWKE-SSDOTTSWSA-N 200.311 1.862 0 40 BDAB C[C@H]1CCC[C@H](N2CN=C(NC#N)NC2)[C@@H]1C 19329644 KBRVFFZMPAKAAL-AXFHLTTASA-N 235.335 1.058 0 40 BDAB NS(=O)(=O)Cc1ccc(F)cc1Cl 36948446 PBSHWSDSIBASPM-UHFFFAOYSA-N 223.656 1.268 0 40 BDAB OCC1(CNc2ncnc3cnccc23)CC1 1776001768 KNMNLJHIBSKRFD-UHFFFAOYSA-N 230.271 1.209 0 40 BDAB C[C@@]1(O)CC[C@H]1NC(=O)C1CC(F)(F)C1 1776009430 KRZNVJPSMJLXRN-VXNVDRBHSA-N 219.231 1.061 0 40 BDAB CCOCC(=O)NCCc1ccsc1 49343491 KAUXZMLAJWHPRV-UHFFFAOYSA-N 213.302 1.443 0 40 BDAB O=c1[nH]c(=S)c2c(n1CCCO)CCCC2 8737643 KGNQNEBPINXKFP-UHFFFAOYSA-N 240.328 1.167 0 40 BDAB CCOC(=O)Cn1c(=N)sc2ccccc21 100101148 OEGQGMFKMPRGKT-UHFFFAOYSA-N 236.296 1.745 0 40 BDAB CCOC(=O)[C@](C)(O)c1ccc(F)c(F)c1 50976200 BMZNKALOFWFKAS-LLVKDONJSA-N 230.210 1.735 0 40 BDAB in-vitro O=C(Nc1cccnc1)N[C@H](CCO)C1CC1 96421376 OZABXBAANHILBM-LLVKDONJSA-N 235.287 1.364 0 40 BDAB Cc1cnc(C(=O)NCC[C@H]2CCCO2)cn1 23189519 HYHDKDUJSZYMTI-SNVBAGLBSA-N 235.287 1.084 0 40 BDAB O=C(NCCCN1CCCC1)c1ccncc1 40465496 VLTKAHIUIZBRAV-UHFFFAOYSA-N 233.315 1.297 0 40 BDAB CNC(=O)NCCc1ccc(Cl)cc1 140657 ZRPDBXOHWLNYSL-UHFFFAOYSA-N 212.680 1.812 0 40 BDAB Cc1cc(C)c2c(c1)C1(OCCO1)C(=O)N2 2481986 VANJIOPPVQCRCN-UHFFFAOYSA-N 219.240 1.455 0 40 BDAB CCS(=O)(=O)Nc1cccc2cccnc12 363829 IZLVRKKCXGKHMR-UHFFFAOYSA-N 236.296 1.996 0 40 BDAB COC(=O)C[C@H](c1ccccc1)N1CC1 1667868 QOLYVTCWTNUFPI-LLVKDONJSA-N 205.257 1.606 0 40 BDAB CC(C)CCC[C@@H](C)NC(=O)N[C@@H](C)C(=O)O 2102840 GWHXFWDOEAEIQW-ZJUUUORDSA-N 244.335 1.974 0 40 BDAB biogenic Cc1cccc(CC(N)=O)c1Br 306446643 BVKQDEJWSQNFIE-UHFFFAOYSA-N 228.089 1.785 0 40 BDAB CCN(c1ccccc1C)S(N)(=O)=O 36924398 FQSFEHDMMKCMAY-UHFFFAOYSA-N 214.290 1.025 0 40 BDAB in-vitro OCc1ccnc([C@@H]2CCCC[C@@H]2O)c1 57348498 CXJCVSAORSXPEU-JQWIXIFHSA-N 207.273 1.592 0 40 BDAB C[C@H]1C(=O)NCCN1Cc1cccc(F)c1 60377383 HIFUAGWFJWXLKB-VIFPVBQESA-N 222.263 1.146 0 40 BDAB CCOC(=O)/C=C/C(=O)N1CCc2ccccc21 2696465 HNISILCETSYPDC-BQYQJAHWSA-N 245.278 1.695 0 40 BDAB CNC(=S)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102971871 YUXXYTLPJKIVSN-KYXWUPHJSA-N 212.362 1.905 0 40 BDAB O=C(O)CCc1cc2ccc(F)cc2[nH]c1=O 11981954 QKVXXIHWVNWNHF-UHFFFAOYSA-N 235.214 1.684 0 40 BDAB Cn1cc(CNCc2cccc(O)c2)cn1 20352527 LOFAEBOQLAXBJR-UHFFFAOYSA-N 217.272 1.416 0 40 BDAB COCC(=O)N[C@H](C)c1ccccc1OC 22441895 TZDHFIHAFPUNTG-SECBINFHSA-N 223.272 1.519 0 40 BDAB CCC(=O)n1c(S)nc2ccccc2c1=O 103650332 UMGSZUPHJPXSHZ-UHFFFAOYSA-N 234.280 1.735 0 40 BDAB c1csc(CN2CC[C@@H]3CNCC[C@H]32)n1 107254783 QJEQDJYDJNMIBW-NXEZZACHSA-N 223.345 1.327 0 40 BDAB O=C1N[C@H]2[C@H]1[C@H]1c3ccccc3[C@H]2C12CC2 103936736 UTBAITNUYUXHLZ-KKOKHZNYSA-N 211.264 1.776 0 40 BDAB Cn1nccc1CNC(=O)c1cccc(F)c1 23193561 KVEVOCBURLOEOT-UHFFFAOYSA-N 233.246 1.489 0 40 BDAB O=C(O)c1c[nH]c(-c2n[nH]c3ncccc23)c1 34181910 SXXZQEFCLXGQEU-UHFFFAOYSA-N 228.211 1.651 0 40 BDAB CCOC(=O)NCCc1cccc(OC)c1 34504949 IWWCZJPUOJYRHI-UHFFFAOYSA-N 223.272 1.984 0 40 BDAB in-vitro CCNc1ncc(CNCC(C)C)cn1 62717536 MQNVIBPIEDQFFN-UHFFFAOYSA-N 208.309 1.654 0 40 BDAB Cc1nsc(N2CCO[C@H](C)[C@H]2C)n1 107525210 ZYTILAVGDCNHRS-RNFRBKRXSA-N 213.306 1.460 0 40 BDAB CNC(=O)CCNC(=O)CSCCC(C)C 56984802 ZGGFOOGYQAJIIQ-UHFFFAOYSA-N 246.376 1.018 0 40 BDAB CC(=O)Nc1cccc(C(=O)NCC2CC2)c1 57547452 WMNJGWUZFCHLCA-UHFFFAOYSA-N 232.283 1.785 0 40 BDAB Cc1nc(CCNC(=O)C(C)C)cs1 36076257 FQODZFZWQVNORS-UHFFFAOYSA-N 212.318 1.766 0 40 BDAB COCC(=O)NCc1ccc(F)c(C)c1 44893397 DAUYBRVXLGRJQA-UHFFFAOYSA-N 211.236 1.397 0 40 BDAB O=C(O)C[C@H]1CCCCN1c1ccncc1 38027318 GSELDIATGSLFEN-LLVKDONJSA-N 220.272 1.915 0 40 BDAB NCCOc1ccccc1CN1CCCC1 16941975 UPXRCTBBERDIOR-UHFFFAOYSA-N 220.316 1.620 0 40 BDAB Cc1ccc2c(c1)[C@@H](O)CCCS2(=O)=O 8754957 ATXCOEMGBKEFOQ-JTQLQIEISA-N 226.297 1.596 0 40 BDAB CCNC(=O)/C=C/c1ccc(OC)cc1 4696395 HBSQOCNZIJKPBW-RMKNXTFCSA-N 205.257 1.845 0 40 BDAB CCN(CC)c1ncnc2onc(C)c12 5952441 MKRTVZKLMJKHTP-UHFFFAOYSA-N 206.249 1.772 0 40 BDAB O=Cc1cn(CC(F)F)nc1Br 408717671 NLKJASLJIUVGTF-UHFFFAOYSA-N 239.019 1.723 0 40 BDAB O=C(O)Cc1cnn(-c2ccccc2)c1 8728650 DIVVPUUKTDJSFN-UHFFFAOYSA-N 202.213 1.499 0 40 BDAB in-vitro Nc1ccc(-c2nnc3ccccn23)cc1 19431826 TYDDBFATTFHGGZ-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB O=C(c1ccccc1)c1nnc2ccccn12 75870714 CEDRMYWODMMVES-UHFFFAOYSA-N 223.235 1.960 0 40 BDAB CC(=O)NCC(=O)N1CC[C@@]2(CC[C@@H](C)C2)C1 97081695 XXPFWAMZBVJZNN-ZWNOBZJWSA-N 238.331 1.161 0 40 BDAB Cc1cc(C)nc(N2CCSCC2)n1 97476379 SFVKGWYDLCMZOD-UHFFFAOYSA-N 209.318 1.647 0 40 BDAB C[C@@H](CO)CSc1ncnc2[nH]ncc12 84640269 WUQIVGGPVZYLEN-LURJTMIESA-N 224.289 1.073 0 40 BDAB O=C1CCOc2ncc(Br)cc21 95761536 WBLGHRGVFAGBAR-UHFFFAOYSA-N 228.045 1.809 0 40 BDAB in-vitro Cc1ccc(C(=O)Nc2cccc(C(N)=O)n2)o1 95961279 DOELMRIVDUPSTL-UHFFFAOYSA-N 245.238 1.334 0 40 BDAB CCOC(=O)c1c(N)c2cc(OC)ccc2n1C 67172522 OFWPOSANAOGYKT-UHFFFAOYSA-N 248.282 1.946 0 40 BDAB N[C@@H](CO)c1ccccc1OC(F)(F)F 38124671 JWTHBJZFPGRTLL-ZETCQYMHSA-N 221.178 1.577 0 40 BDAB O=C1NC(=O)[C@@]2(C[C@@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)N1 216233132 RUZCPSMFTJYSPC-BZBVSFKGSA-N 220.272 1.021 0 40 BDAB COc1cccc(-c2cc3c(=O)[nH]ccn3n2)c1 70459037 JTAVVTWZTICRFA-UHFFFAOYSA-N 241.250 1.698 0 40 BDAB CCSc1nc2c(c(=O)[nH]1)CCCC2 149975584 AFSOCUPYECWWOK-UHFFFAOYSA-N 210.302 1.761 0 40 BDAB O[C@H](Cn1ccnc1)c1ccc(F)cc1F 38221527 ZMHRJMPHFXEYDX-LLVKDONJSA-N 224.210 1.895 0 40 BDAB C[C@]1(C(=O)O)CC(c2ccc3c(c2)OCO3)=NO1 71981020 QFBPGFHIOFCYBM-GFCCVEGCSA-N 249.222 1.383 0 40 BDAB CCN(C(=O)OC(C)(C)C)C1CNC1 71624767 JSDWCZZDKHFHKH-UHFFFAOYSA-N 200.282 1.215 0 40 BDAB in-vitro O=C(O)c1ccc([C@H]2CCS(=O)(=O)C2)cc1 75852205 IDISVMMWNWGNGI-JTQLQIEISA-N 240.280 1.287 0 40 BDAB COc1cccc(CN2CCCC2=O)c1 33828015 RVASCBUPLOEHHL-UHFFFAOYSA-N 205.257 1.818 0 40 BDAB Nc1cc(Cl)c(O)c(-n2cnnc2)c1 216752504 AMJDXAVONFWHLU-UHFFFAOYSA-N 210.624 1.209 0 40 BDAB COc1ccccc1[C@@H]1CCCN1CCN 32553272 GSHJKQGKUVWUDF-LBPRGKRZSA-N 220.316 1.791 0 40 BDAB COc1ccc(Cn2cnc(CN)c2)cc1F 71545331 ATALVEBZROKEDJ-UHFFFAOYSA-N 235.262 1.538 0 40 BDAB Cn1cnnc1SC[C@H]1CCCCN1 43495171 YSJSLNOWYYJLNM-MRVPVSSYSA-N 212.322 1.049 0 40 BDAB NNCCc1cccc(Cl)c1Cl 229007437 CUQWYEAHZRAXLF-UHFFFAOYSA-N 205.088 1.999 0 40 BDAB CCOC(=O)C(=O)c1ccccc1OC(C)=O 85650751 CXYULQRAEISDJO-UHFFFAOYSA-N 236.223 1.358 0 40 BDAB N[C@@H](C(=O)O)c1cc(Br)cs1 41677852 WNBYQSCOCGSHRI-RXMQYKEDSA-N 236.090 1.595 0 40 BDAB CCOC(=O)c1cccc(N2CCCC2)n1 42684377 MVEKLASYSRICMW-UHFFFAOYSA-N 220.272 1.859 0 40 BDAB CCN(CC)c1ccc(N)cc1C(=O)NC 225483833 RERSANSUBZRZLR-UHFFFAOYSA-N 221.304 1.475 0 40 BDAB N[C@@H](Cc1ccoc1C(F)(F)F)C(=O)O 85388981 ZBJSHEAOPQSEHR-YFKPBYRVSA-N 223.150 1.253 0 40 BDAB COCCCCNC(=O)OC(C)(C)C 82609887 NRIMNJXWDPLBNK-UHFFFAOYSA-N 203.282 1.938 0 40 BDAB in-vitro COC(=O)c1c(C)n[nH]c1-n1cccc1 49474164 UFMKXKVBTIXAOI-UHFFFAOYSA-N 205.217 1.295 0 40 BDAB CCn1cc([C@@H](O)C2(CN)CCC2)cn1 85396166 HRWHYHWKJGSHAG-SNVBAGLBSA-N 209.293 1.065 0 40 BDAB CNc1nccc(-c2ccc(C(=O)O)o2)n1 85395501 HAFRCFNKLKOMNA-UHFFFAOYSA-N 219.200 1.477 0 40 BDAB COC(=O)c1cccc(-n2cccc2CO)c1 223741652 OZOOKCVDJQXHDT-UHFFFAOYSA-N 231.251 1.756 0 40 BDAB CCN1CCn2c(nc3cc(C(=O)O)ccc32)C1 226251825 VQRHNXYXVPDBIF-UHFFFAOYSA-N 245.282 1.570 0 40 BDAB Nc1ccc(CC(=O)O)cc1OC(F)(F)F 228906369 NPLDTUQVYDEAJY-UHFFFAOYSA-N 235.161 1.795 0 40 BDAB C[C@@H]1OCC[C@H]1[S@@](=O)Cc1nccs1 97229596 FXNXMKZSDDTYLF-PSQXESDUSA-N 231.342 1.569 0 40 BDAB Nc1cc2c(cc1C=O)OC(F)(F)O2 95743393 NHIGHALJCADISO-UHFFFAOYSA-N 201.128 1.403 0 40 BDAB CCN1CCC(Oc2ccncc2N)CC1 96526683 WYFFINQNQBWRGJ-UHFFFAOYSA-N 221.304 1.527 0 40 BDAB CCOCCc1nc(C(C)(C)NC(C)=O)no1 330766325 UYBWHWNFZYPUTQ-UHFFFAOYSA-N 241.291 1.020 0 40 BDAB O=C1CC[C@H]2[C@H](CCN2Cc2ccccc2)N1 96186176 GRBCQNKWILOOTC-STQMWFEESA-N 230.311 1.540 0 40 BDAB COC[C@H](O)CN(C)C[C@@H]1C(C)=CCC[C@H]1C 249083046 LXIXPPOSKIWXKE-MGPQQGTHSA-N 241.375 1.918 0 40 BDAB COc1ccccc1-c1oncc1CO 259300786 QRDNQHAJOYPXOY-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB COCCCNC[C@@H]1CCCN2CCCC[C@@H]12 584905918 QLNBCBNCHNBBKX-KBPBESRZSA-N 240.391 1.877 0 40 BDAB CN1C[C@H]2CCN(C(=O)c3cccc(F)c3)[C@H]2C1 585107651 FVJUDDRDRDTKJG-YPMHNXCESA-N 248.301 1.602 0 40 BDAB COCC(=O)N(C)Cc1ccc(Cl)cc1 47466000 CXGQKPZGGXGNAU-UHFFFAOYSA-N 227.691 1.945 0 40 BDAB CC(=O)N1CCC(NC(=O)C=C(C)C)CC1 72282617 GVEBBZFDHOUHKB-UHFFFAOYSA-N 224.304 1.080 0 40 BDAB Cc1cc2nc3c(c(O)n2n1)CCCC3 100642523 RJWPUNOOSJVJEP-UHFFFAOYSA-N 203.245 1.622 0 40 BDAB Cc1cnc([C@@H]2CN(c3ccncn3)CCO2)[nH]1 205688433 XRAJTUXRCHUUFN-JTQLQIEISA-N 245.286 1.086 0 40 BDAB Cc1cc(=O)[nH]c(COc2cccc(N)c2)n1 226103490 UUHFSTGQYDGNCY-UHFFFAOYSA-N 231.255 1.240 0 40 BDAB CCCC[C@H](NCC1(C)COC1)C(=O)O 232988597 UCHADZHKJLDIDA-VIFPVBQESA-N 215.293 1.256 0 40 BDAB CN(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 21300442 SVFCKPUIJBZBQS-JTQLQIEISA-N 228.336 1.805 0 40 BDAB in-vitro COc1ccc(OC(=S)N(C)C)cc1 5064800 RGDRZVIHLSIYND-UHFFFAOYSA-N 211.286 1.921 0 40 BDAB CC(=O)N1CCC(C(=O)N[C@H](C)C2CC2)CC1 12847959 ASPXUPDHMNYPTR-SECBINFHSA-N 238.331 1.160 0 40 BDAB COc1ccc(/C(C)=C/C(=O)O)c(O)c1OC 16968878 XVVFXRDGQQIKHR-VOTSOKGWSA-N 238.239 1.897 0 40 BDAB CC(C)(N)C(=O)N1CCc2ccccc2C1 19672407 QODCZGOKJSQHMW-UHFFFAOYSA-N 218.300 1.309 0 40 BDAB in-vitro CN(C)c1ncccc1CN[C@@H]1CCCC[C@@H]1O 828627102 WEDKDWTWMQOFGW-OLZOCXBDSA-N 249.358 1.541 0 40 BDAB COc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cn1 17296601 RKRNVYQFCSFNGN-IONNQARKSA-N 206.245 1.685 0 40 BDAB Cc1nc(CSc2nnc3ccccn23)no1 30025745 PNRMLFKPBWYOKA-UHFFFAOYSA-N 247.283 1.713 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)C1CCC1 40025514 JTVJSYMCSVCWGL-LLVKDONJSA-N 210.321 1.387 0 40 BDAB C[C@@H](NC(=O)c1cccnc1)[C@@H]1CCCNC1 50162687 GIGYHFREGREKMT-GHMZBOCLSA-N 233.315 1.200 0 40 BDAB CC(C)(C)c1ccc(NC(=O)C(N)=O)cc1 20100626 ODBOQFNKFMCQHG-UHFFFAOYSA-N 220.272 1.408 0 40 BDAB CCOC(=O)[C@H]1CCCN(CC(C)C)C1 40477642 DCZSQGGYROATBT-NSHDSACASA-N 213.321 1.918 0 40 BDAB Cc1cc(C)cc(C(=O)N[C@@H]2CCCNC2)c1 19388401 VSVMYSRXFPBWJH-CYBMUJFWSA-N 232.327 1.785 0 40 BDAB COC(=O)C1=Cc2ccc(OC)cc2OC1 2599384 HQIVJFUNDNIKPI-UHFFFAOYSA-N 220.224 1.644 0 40 BDAB CC(C)OCCCNc1ncnc2[nH]ncc12 11856465 MRNMAXQPPGDFEP-UHFFFAOYSA-N 235.291 1.580 0 40 BDAB CNCC(=O)Nc1ccc2oc(C)nc2c1 40832707 DIXUCQXOENVNDN-UHFFFAOYSA-N 219.244 1.294 0 40 BDAB O=Cc1cc(-c2ccc3c(c2)OCO3)no1 57498082 KHQNHCFTMQNZCA-UHFFFAOYSA-N 217.180 1.883 0 40 BDAB CC(=O)O[C@@]12C[C@@H]3[C@H]([C@@H]1C(C)=NO2)C3(C)C 439721 HMBZERLHUQKQFZ-DTHBNOIPSA-N 223.272 1.944 0 40 BDAB biogenic O=C(NCCc1ccc2c(c1)OCO2)C1CCC1 21937289 DSLDTFHMGFAKEC-UHFFFAOYSA-N 247.294 1.874 0 40 BDAB O=C(NC1CC1)c1cc(-c2ccncc2)[nH]n1 21940761 SJVFZXGDKMSKDC-UHFFFAOYSA-N 228.255 1.364 0 40 BDAB CCN1C(=O)CN=C1Nc1cccc(C(=O)O)c1 110757060 ZGGPAWHEUZISQK-UHFFFAOYSA-N 247.254 1.015 0 40 BDAB COC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](N)(C3)C1)C2 107104787 YCDFPJJVFUVJJF-CDJYRKNRSA-N 209.289 1.457 0 40 BDAB CCCO[C@@H]1CCN(c2nc(N)cs2)C1 103695310 PTIIKGUZUHANNV-MRVPVSSYSA-N 227.333 1.731 0 40 BDAB COCCCNC(=O)c1cccc(N)c1 12403780 OGPORDPFHSIVLI-UHFFFAOYSA-N 208.261 1.035 0 40 BDAB O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCOCC1 100984828 AQUSXSLMNXJCCR-IJLUTSLNSA-N 238.331 1.464 0 40 BDAB CCCC(=O)N1CCN(Cc2cccnc2)CC1 54485718 FVFFHENPAGOQSA-UHFFFAOYSA-N 247.342 1.526 0 40 BDAB Cc1ccc(N2C(=O)NC(=O)[C@@H]2C)cc1 3259331 YJBYUBOFZKFXIH-QMMMGPOBSA-N 204.229 1.440 0 40 BDAB in-vitro O=C1C[C@H]2CCc3ccccc3C2=NN1 26379669 OIKWDQCQKHLXLI-SECBINFHSA-N 200.241 1.473 0 40 BDAB COC(=O)N1CCO[C@@H](c2ccccc2)C1 38569719 YVIORRJBJOGVIJ-LLVKDONJSA-N 221.256 1.826 0 40 BDAB CCOC(=O)c1nc(-c2cccc(OC)c2)no1 4342856 VTARGSGOKRLXEK-UHFFFAOYSA-N 248.238 1.922 0 40 BDAB Cc1cc(C)c2c(N3C(=O)CCC3=O)n[nH]c2n1 6412839 OZFWZKQHQYSWMX-UHFFFAOYSA-N 244.254 1.228 0 40 BDAB Cn1ccnc1CN1CCC[C@H]1Cn1cccn1 69949350 FAFSFRLHTRIHEC-LBPRGKRZSA-N 245.330 1.281 0 40 BDAB COc1nc(N)ccc1-n1cnc(C)c1 66054862 WVKMUAJRHBKDSN-UHFFFAOYSA-N 204.233 1.167 0 40 BDAB in-vitro CC(C)[C@@H](NC(=O)NC(C)(C)C)C(=O)O 20256459 RCDXPYXXFNYXKK-SSDOTTSWSA-N 216.281 1.193 0 40 BDAB COc1cccc(NC(=O)C2CCNCC2)c1 19412217 CMJWVJDQPINXST-UHFFFAOYSA-N 234.299 1.633 0 40 BDAB Cc1ccc(Oc2nccnc2NN)cc1 67172905 XIIWGOCSBKOHKG-UHFFFAOYSA-N 216.244 1.863 0 40 BDAB Clc1cccc(CN2C[C@H]3C[C@@H]2CN3)c1 19796099 IRHUANWOGPQCIS-VXGBXAGGSA-N 222.719 1.886 0 40 BDAB NS(=O)(=O)CCSc1ccccc1 71790330 PDEIIVCUDPIVHJ-UHFFFAOYSA-N 217.315 1.067 0 40 BDAB in-vitro COC(=O)[C@@H](C)N(C(=O)c1ccccc1)C1CC1 72283516 YYTVHQDGUMNWKT-SNVBAGLBSA-N 247.294 1.853 0 40 BDAB O=C(C1CC=CC1)N1CCC[C@H](n2cncn2)C1 72293510 LEOLHNHOJVRLHB-LBPRGKRZSA-N 246.314 1.408 0 40 BDAB CCn1ncc2c1CNC[C@H]2COCC1CC1 306134692 NVJRSGNOUNFONO-NSHDSACASA-N 235.331 1.516 0 40 BDAB O=C(Nc1ccc2c(c1)CCN2)N[C@@H]1CCOC1 94891892 WLOSXKCUZKPGRC-LLVKDONJSA-N 247.298 1.565 0 40 BDAB Cc1ccnc(N[C@H]2CCCc3cn[nH]c32)n1 95421559 RZKGQYXWJUAUHU-JTQLQIEISA-N 229.287 1.998 0 40 BDAB O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccsc1 85006533 LGYHRROWGFYRPZ-APPZFPTMSA-N 239.296 1.731 0 40 BDAB CCn1nc(C)c2c(C(=O)NC)cc(C)nc21 32610992 WOECQMXNDNGSOF-UHFFFAOYSA-N 232.287 1.428 0 40 BDAB COC(=O)[C@H]1CC[C@H](c2ccccc2)N1 34566128 PLTYXWQEMLQCPO-GHMZBOCLSA-N 205.257 1.653 0 40 BDAB COC(=O)Cc1ccc(OC(C)=O)cc1 32134152 JKHDKNXAZVHOHC-UHFFFAOYSA-N 208.213 1.327 0 40 BDAB CNS(=O)(=O)c1ccc(F)cc1Cl 37418221 NMYDNUUUTYFWQT-UHFFFAOYSA-N 223.656 1.387 0 40 BDAB Cc1noc(C)c1CN1C(=O)NC(C)(C)C1=O 39583861 CFXAQUYZLOTIIT-UHFFFAOYSA-N 237.259 1.122 0 40 BDAB CNC(=S)Nc1ccc(/C=C/C(=O)O)cc1 216929155 ACKHDIFXLCPZPG-QPJJXVBHSA-N 236.296 1.701 0 40 BDAB CN1CCC(Oc2cccc(N)c2)CC1 31978403 KEMAETWBRDLVRA-UHFFFAOYSA-N 206.289 1.742 0 40 BDAB NC(=O)c1ccc(Cl)c(-n2cnnc2)c1 70461718 BLSWWDWHNOSPPT-UHFFFAOYSA-N 222.635 1.020 0 40 BDAB c1ncc(Nc2nccc([C@@H]3CCNC3)n2)cn1 72354556 WEPPOTSZXURICR-SECBINFHSA-N 242.286 1.087 0 40 BDAB CN(Cc1ccc(Cl)nc1)[C@@H]1CCCNC1 72203355 SJZYYEMXHFHPNN-LLVKDONJSA-N 239.750 1.919 0 40 BDAB O=C(NCC[C@@H](O)C1CC1)c1ccccc1F 77107487 SBNSQOLAGIGLRL-GFCCVEGCSA-N 237.274 1.717 0 40 BDAB O=C(O)c1cc(COCC2CCCC2)[nH]n1 72226145 QLORGHRGCGHFJC-UHFFFAOYSA-N 224.260 1.815 0 40 BDAB C[C@H]1CN(C(=O)Nc2nccs2)C[C@H](C)O1 43160872 WUXGDRDOMINBCJ-YUMQZZPRSA-N 241.316 1.784 0 40 BDAB COC(=O)c1ccc(O[C@H]2CCNC2)cc1 42782865 RVVAGWAATWTKFD-NSHDSACASA-N 221.256 1.214 0 40 BDAB COc1ccc(OC)c2c(C(=O)O)c[nH]c12 82364759 KOHZATJJXQRQPD-UHFFFAOYSA-N 221.212 1.883 0 40 BDAB O=C(c1ccon1)N1C[C@@H]2CCC[C@H]2C1 89885156 RYIYERVHAMCTKL-IUCAKERBSA-N 206.245 1.547 0 40 BDAB CCOC(=O)c1c(C)nc2ccc(F)cn12 82238037 HQJIAJFYMLJZEF-UHFFFAOYSA-N 222.219 1.959 0 40 BDAB CON(C)C(=O)COc1ccc(Cl)cc1 47219217 BZMCWLGUXMFYNU-UHFFFAOYSA-N 229.663 1.739 0 40 BDAB CCOC(=O)c1ccccc1OC(N)=O 3929 JFMIIMPCFQKAAD-UHFFFAOYSA-N 209.201 1.321 0 40 BDAB in-vitro C[C@@H](C[C@H](N)CC(=O)O)c1ccccc1 44216333 LXVZGGJXEBABOG-ONGXEEELSA-N 207.273 1.982 0 40 BDAB Cc1nn(C(C)(C)C)c(=O)n1CCCF 195559429 MUODPBCAIVFVTP-UHFFFAOYSA-N 215.272 1.468 0 40 BDAB O=Cc1c(-c2ccccc2)nn2cc[nH]c(=O)c12 96530849 GTIOQFIDPGGZFO-UHFFFAOYSA-N 239.234 1.502 0 40 BDAB Cn1cccc1-c1noc([C@H]2CCCNC2)n1 96531610 HMVQSGOCMFCQCD-VIFPVBQESA-N 232.287 1.542 0 40 BDAB COc1cccc(Oc2nn(C)cc2N)c1 95836646 FEKQVAMZGQPYSJ-UHFFFAOYSA-N 219.244 1.803 0 40 BDAB CCn1nc(C)c(CN(C)C[C@H](C)N)c1C 96523917 ZIYBZYQXEVMPSZ-VIFPVBQESA-N 224.352 1.299 0 40 BDAB c1cc(CN2CCC[C@@H]2c2nnn[nH]2)cs1 95185516 QMWQZGVXDYYUJA-SECBINFHSA-N 235.316 1.598 0 40 BDAB CSc1ccc(N2CCC[C@@H]2CO)nn1 96429283 QSHWEMZFICKRQE-MRVPVSSYSA-N 225.317 1.160 0 40 BDAB CCn1nc(C)cc1-c1csc(CO)n1 96528161 HJBLZCBSXVVORB-UHFFFAOYSA-N 223.301 1.827 0 40 BDAB O=C(NCc1cc(Br)no1)C1CC1 95098318 PSUZXKZNCMPKIT-UHFFFAOYSA-N 245.076 1.463 0 40 BDAB CC(C)Cn1c2c(ccc1=O)C[C@H](N)CC2 96086843 GBKGZYCERYCBIP-LLVKDONJSA-N 220.316 1.320 0 40 BDAB CC(C)(C)c1c[nH]c([C@@H]2CNCCO2)n1 96509808 WLEBCFQPZBASSQ-QMMMGPOBSA-N 209.293 1.368 0 40 BDAB Nc1ccc([S@@](=O)C(F)(F)F)cn1 242390154 ABFDGENISMKPFQ-CYBMUJFWSA-N 210.180 1.291 0 40 BDAB c1cc([C@@H]2CCCN2Cc2cc[nH]n2)ncn1 257289327 PYDMAVRTSVRHCE-LBPRGKRZSA-N 229.287 1.537 0 40 BDAB CC(C)n1nccc1CNCc1cnn(C)c1 256053526 RUGFSHHRRKZNGQ-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB CC(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 5632281 WSAJEZFPGCZUAT-UHFFFAOYSA-N 242.300 1.108 0 40 BDAB CSC[C@H](CCO)NC(=O)[C@H]1CC1(C)C 97022438 HIYMWCXNGOEZAX-DTWKUNHWSA-N 231.361 1.263 0 40 BDAB CC/C=C/COC(=O)CCNC(=O)C1CCC1 71867556 QSSBVJYBNGHGNX-ONEGZZNKSA-N 239.315 1.802 0 40 BDAB O=C(O)C[C@H](C(F)F)n1ccc(F)n1 953061165 KWHOOBQFPUUCEF-SCSAIBSYSA-N 208.139 1.303 0 40 BDAB CCOC(=O)C(=O)[C@H]1C(=O)C(C)(C)C[C@@H]1C 100019014 VWHIMBJTHCMOOC-YUMQZZPRSA-N 226.272 1.370 0 40 BDAB O=C1Nc2ccc(Cl)cc2[C@]12CCNC2 211564420 QYYAWJGNECCZOS-LLVKDONJSA-N 222.675 1.523 0 40 BDAB CCS(=O)(=O)C[C@H](C)NCc1ccco1 95396767 VZBZUORFFZPXKB-VIFPVBQESA-N 231.317 1.192 0 40 BDAB O=C1C[C@H](C(=O)O)Sc2ccccc21 4099959 ITXRPSNBXBYVSS-SECBINFHSA-N 208.238 1.818 0 40 BDAB CC(=O)N(C)[C@@H]1CCN(c2nc(C)cs2)C1 1888844625 QUSYSINACNPMAU-SNVBAGLBSA-N 239.344 1.509 0 40 BDAB CCOC(=O)C(=O)[C@H]1C(=O)C(C)(C)C[C@H]1C 3135313 VWHIMBJTHCMOOC-SFYZADRCSA-N 226.272 1.370 0 40 BDAB COCC[C@H](C)N[C@@H]1CSC1(C)C 336654081 NFKGWVWWUACVHZ-DTWKUNHWSA-N 203.351 1.895 0 40 BDAB COCCN1CCC(N(C)c2ccccn2)CC1 1889070527 CLZGTQVPDUDCIY-UHFFFAOYSA-N 249.358 1.629 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@H](F)CN2)C1 258244887 MBRAFFNBVSUIDX-CABZTGNLSA-N 244.310 1.697 0 40 BDAB CN(C)c1ccc(C(=O)N2C3CCC2CC3)nn1 585383803 OOHBJQKUEMUCQT-UHFFFAOYSA-N 246.314 1.310 0 40 BDAB O=C1c2ccccc2C(=O)N1[C]1CCCNC1 1560406734 PIRFIIGRKUYGKG-UHFFFAOYSA-N 229.259 1.198 0 40 BDAB CCO[P@@](=O)(O)OC[C@@H]1COC(C)(C)O1 5463170 RALQPKBCONMLLZ-ZETCQYMHSA-N 240.192 1.291 0 40 BDAB NCCc1nc(C2CC2)n2ccccc12 11569823 PKORWKGOCZHQTR-UHFFFAOYSA-N 201.273 1.713 0 40 BDAB CC[C@@H](N)Cn1nc(-c2ccoc2C)oc1=O 13566335 DKDZOOXCKCDHAR-MRVPVSSYSA-N 237.259 1.142 0 40 BDAB O=C(Nc1ccccc1F)C1CCNCC1 19411087 PHPOBELEYJVUSU-UHFFFAOYSA-N 222.263 1.764 0 40 BDAB C[C@H]1CN(c2ncnc3c2ccn3C)C[C@@H](C)O1 1889077248 UVEBRIAJCBLNAY-AOOOYVTPSA-N 246.314 1.582 0 40 BDAB COc1ccc(NC(=O)[C@H](C)n2cccn2)cn1 28194021 ZZIXJNQJKZJWFI-VIFPVBQESA-N 246.270 1.486 0 40 BDAB CC=C1C[C@@H]2CC[C@H](C1)N2c1cc(=O)n(C)cn1 1775995575 YWOAUZRASFFAMY-TXEJJXNPSA-N 245.326 1.858 0 40 BDAB O=C1N[C@@H](CCF)C(=O)N1c1ccsc1 649515885 HBIKLJFVUZFSQI-ZETCQYMHSA-N 228.248 1.533 0 40 BDAB NC(=O)C1CCN(c2cc(C3CC3)ncn2)CC1 641252590 OSFQAEPBGJAYRC-UHFFFAOYSA-N 246.314 1.056 0 40 BDAB CC1CCN(C(=O)[C@H]2CCn3cncc3C2)CC1 96785844 XUWVMHAFPWNRPA-LBPRGKRZSA-N 247.342 1.704 0 40 BDAB COC(=O)[C@@H]1CCCN1CCc1ccccn1 50048415 SAYXUJMLSIUSBF-LBPRGKRZSA-N 234.299 1.262 0 40 BDAB COC(=O)[C@]12CC[C@](C)([C@H](O)C1)C2(C)C 309624 AHPQOPKHAHUIPN-FXAINCCUSA-N 212.289 1.737 0 40 BDAB CC(C)CN1C[C@@H](C(=O)NCC2CC2)CC1=O 40504340 XYRQPTHOUWLEMM-NSHDSACASA-N 238.331 1.017 0 40 BDAB CCOC(=O)[C@H]1C(=O)C(=O)O[C@H]1C(CC)CC 1671142 ZWKCGNQETJWJBZ-WPRPVWTQSA-N 242.271 1.096 0 40 BDAB CONCC(=O)c1ccc(SC)cc1 1700982 VVKXRCIMFIZHMA-UHFFFAOYSA-N 211.286 1.742 0 40 BDAB CCOC(=O)Nc1cccc(OC(=O)NC)c1 1756336 NVVWEYOXRHUHRG-UHFFFAOYSA-N 238.243 1.973 0 40 BDAB CCCN(CCC)c1cc(F)nc(N)n1 296183 ZSLYEMDVTDUGKS-UHFFFAOYSA-N 212.272 1.824 0 40 BDAB CC(C)Oc1ccc([C@@H]2NC(=O)NC2=O)cc1 207367 CPXJADQXKOAHOP-JTQLQIEISA-N 234.255 1.354 0 40 BDAB C/C=C/C(=O)OCC(=O)Nc1ccccc1 3390107 APVAXEHMKWCFGD-QHHAFSJGSA-N 219.240 1.744 0 40 BDAB Cc1cc(C(=O)N(CC(=O)O)CC(C)C)no1 59882150 ARPFJHSFSGIVOR-UHFFFAOYSA-N 240.259 1.166 0 40 BDAB COc1ccc(C(C)=O)cc1CN(C)C 330642 JOQIFNHFGHVTIP-UHFFFAOYSA-N 207.273 1.959 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCC(=O)NCc1ccccc1 32582983 IBOXXOSUAAGEAX-CMPLNLGQSA-N 246.310 1.075 0 40 BDAB O=C1c2nccnc2C(=O)N1c1ccccc1F 6737375 GOIVZHFXOWJMHN-UHFFFAOYSA-N 243.197 1.416 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCN(C2CCCC2)CC1 32787957 YLBBUPRUEKPQMR-WCQYABFASA-N 236.359 1.729 0 40 BDAB CCOCCOC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 100042263 NNCLXDFOVCATLM-GARJFASQSA-N 210.273 1.778 0 40 BDAB Nc1nc(O)c2oc(-c3ccccc3)nc2n1 41154991 JBBBUOMWIGAQLS-UHFFFAOYSA-N 228.211 1.573 0 40 BDAB COc1cc(N2CCCC2)ccc1CO 8701647 OMDHXIISKMUPAZ-UHFFFAOYSA-N 207.273 1.788 0 40 BDAB Cc1cnc(C(=O)N2C[C@H](C)O[C@H](C)C2)cn1 21898056 LPIQWOFEBLTDFZ-AOOOYVTPSA-N 235.287 1.034 0 40 BDAB CCCCC(=O)N1CCC[C@H]1CC(=O)O 42295031 CQYBEDYWUAEYIB-VIFPVBQESA-N 213.277 1.642 0 40 BDAB CC(=O)N[C@H](C)C(=O)NCc1ccccc1C 23184885 YQXNMJCURZVWFS-SNVBAGLBSA-N 234.299 1.136 0 40 BDAB O=C(/C=C1/NC(=O)CS1)Nc1ccccc1 102935285 BBDQBDCUDIEPIZ-WDZFZDKYSA-N 234.280 1.330 0 40 BDAB Cc1ccc(C(=O)NC[C@@H](C)C(=O)O)c(C)c1 54309396 JVSFSPGKMJISOI-SNVBAGLBSA-N 235.283 1.754 0 40 BDAB CCn1cnnc1CNC(=O)Nc1ccncc1 46965326 YJSIJOHQSIBOIG-UHFFFAOYSA-N 246.274 1.015 0 40 BDAB COC(=O)c1cccc(OC[C@H]2CCNC2)c1 42772758 CBRTZMWTYINZPA-JTQLQIEISA-N 235.283 1.462 0 40 BDAB Cc1cc(NC(=O)NC[C@@H]2CCCO2)no1 24535578 HBINWZDMKTUNKR-QMMMGPOBSA-N 225.248 1.284 0 40 BDAB N[C@H]1CCN(Cc2cccc(Cl)c2)C1=O 34571913 PLGPCDJXBVYACO-JTQLQIEISA-N 224.691 1.400 0 40 BDAB O=C1CC(=O)N2CCc3ccccc3[C@H]2C1 1391592 IZBHHBGKEUWKRO-GFCCVEGCSA-N 215.252 1.475 0 40 BDAB O=C1c2cccnc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 102937867 FUMXYMLONDPFTF-MPKXCIJOSA-N 225.247 1.899 0 40 BDAB CC[C@H](Nc1nc(C)cs1)C(=O)O 35410952 JTJBEQLJFXCUQT-LURJTMIESA-N 200.263 1.727 0 40 BDAB in-vitro N[C@H](CCCCCCCCCC(=O)O)C(=O)O 2106543 QKSAWGVCRKODEH-SNVBAGLBSA-N 245.319 1.994 0 40 BDAB biogenic COC(=O)c1ccc2[nH]c(=O)sc2c1 45236846 WUZLSFKNVQDBOB-UHFFFAOYSA-N 209.226 1.376 0 40 BDAB CCc1ccc(S(=O)(=O)O)cc1N 5317280 CORQIZCSHKRWRQ-UHFFFAOYSA-N 201.247 1.078 0 40 BDAB Cc1ccc(/C=C2/NC(=O)N(C)C2=O)s1 409191136 SYMOUWWVMASIIS-VMPITWQZSA-N 222.269 1.579 0 40 BDAB CC[C@H]1CCCCN1c1ccn2c(=O)[nH]nc2n1 67172743 FKKUWXQMEMHRJL-VIFPVBQESA-N 247.302 1.187 0 40 BDAB Cc1cccc(CN2CCN(CCCN)CC2)c1 19933701 INPVFVRBUPWYFX-UHFFFAOYSA-N 247.386 1.461 0 40 BDAB CC(C)COc1ccc(NC(N)=O)cn1 72287024 KWQHKWOGDYQXKT-UHFFFAOYSA-N 209.249 1.607 0 40 BDAB COC(=O)CCN(C(C)=O)c1ccccc1C 97139696 RHVAOJGTSPAIGC-UHFFFAOYSA-N 235.283 1.911 0 40 BDAB CO[C@@H]1CCC[C@@H](Oc2ccnc(N)n2)C1 87848772 UCUBNYFFAAJULV-RKDXNWHRSA-N 223.276 1.395 0 40 BDAB in-vitro COc1cc2oc(=O)cc(C)c2cc1O 1676260 XICLZVQOVIQOBV-UHFFFAOYSA-N 206.197 1.816 0 40 BDAB biogenic Cc1nccc(N2CCC[C@@H](C(=O)N(C)C)C2)n1 72357434 YRKQRTWSZZXLMD-LLVKDONJSA-N 248.330 1.090 0 40 BDAB CN(C)C(=O)c1ccc(-c2cnc[nH]2)cc1 1535697633 LWBBSDKIHJYGNY-UHFFFAOYSA-N 215.256 1.779 0 40 BDAB COCc1cccc(S(=O)(=O)NC2CC2)c1 72240297 HNRNNGFFANMLDV-UHFFFAOYSA-N 241.312 1.274 0 40 BDAB CCOc1ccccc1N(C)CC(=O)O 77302781 HCIAWOGYWDVSNI-UHFFFAOYSA-N 209.245 1.606 0 40 BDAB O=C(Cc1cccs1)Nc1cnoc1 75170802 RBYGIZLQCSDYJL-UHFFFAOYSA-N 208.242 1.917 0 40 BDAB O=C(O)c1cccnc1[S@](=O)C(F)(F)F 39947481 UVOSJCQGLKQQNH-OAHLLOKOSA-N 239.174 1.407 0 40 BDAB CC1(C)OCC2(CO1)CN(C(=O)C1CC1)C2 70971488 ZHOMYSBKRJKDHV-UHFFFAOYSA-N 225.288 1.008 0 40 BDAB CCn1cc(Cl)c(C(=O)NC(C)C)n1 32611311 WNMJQWOYCFNWRR-UHFFFAOYSA-N 215.684 1.695 0 40 BDAB O=C(O)CCNc1cc(Cl)ncn1 73734676 WHAOQUGBWGHNIO-UHFFFAOYSA-N 201.613 1.017 0 40 BDAB CCS[C@@H]1CCCCN(S(C)(=O)=O)C1 78650882 UMOLERYJDNZFHH-SECBINFHSA-N 237.390 1.554 0 40 BDAB CN(C)c1nc(C(F)(F)F)c(C(=O)O)s1 77600738 BAHOYLGSCJVZGA-UHFFFAOYSA-N 240.206 1.926 0 40 BDAB CCOC(=O)[C@@H](NC(C)=O)[C@@H](C)CC 71617970 FQTDATMBOBJGPQ-CBAPKCEASA-N 201.266 1.100 0 40 BDAB CCC[C@@H](C)NC(=S)Nc1ncccn1 225177327 QFDSWHSROREWHD-MRVPVSSYSA-N 224.333 1.952 0 40 BDAB O=C(CC1OCCO1)c1cc(F)ccc1F 85652223 IKFREPWDPCDFML-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB Cc1ccc(-n2nnc(C(=O)N(C)C)c2C)cc1 48688993 QNOWAVVLBGNLBF-UHFFFAOYSA-N 244.298 1.586 0 40 BDAB CN1CCc2nc(NC[C@H]3CCCO3)ncc2C1 49474151 JQZOVODKUHLQKM-LLVKDONJSA-N 248.330 1.055 0 40 BDAB COC(=O)C1CCN(c2ccccc2N)CC1 84858507 OZDZZOOZXCRMTA-UHFFFAOYSA-N 234.299 1.658 0 40 BDAB O=C(O)c1ccc(OCC2CCC2)cn1 85652875 WJNKVDVOQIODMC-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB Nc1ccc([C@H]2CNC(=O)C2)c(Cl)c1 199777065 QPBADBQBONDWRG-ZCFIWIBFSA-N 210.664 1.526 0 40 BDAB CC1(C)C(C(=O)O)(C(=O)O)CC[C@]1(C)C(=O)O 85398731 UCIOQQGFUCQENM-SNVBAGLBSA-N 244.243 1.053 0 40 BDAB COc1ccc(OC2CCNCC2)cc1OC 96330751 YERZHABQEVBJJX-UHFFFAOYSA-N 237.299 1.835 0 40 BDAB O=C(c1cnccn1)N1CC[C@H]2CCCC[C@H]21 95393446 SMZIESNGAOJOFT-ZYHUDNBSSA-N 231.299 1.881 0 40 BDAB Cc1cccc(C(=O)N2CC[C@@]3(CCOC3)C2)n1 96051053 NTOVRKZAXXLOFN-CQSZACIVSA-N 246.310 1.643 0 40 BDAB COc1cccc(NC[C@@H]2C[C@@H]2CN)c1 96509425 AHWYKSMUPXDZLA-ZJUUUORDSA-N 206.289 1.702 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cscn1)C2 247971143 UNVACPUPDISWDW-SFGNSQDASA-N 238.312 1.393 0 40 BDAB Cc1cc(F)ccc1C[C@@H](CN)C(=O)O 50568806 WRVOIFBRJDTRCM-VIFPVBQESA-N 211.236 1.336 0 40 BDAB O=C(NCC[C@H](O)c1ccoc1)c1ccccn1 90612775 JVRYKQBTFGZBOM-LBPRGKRZSA-N 246.266 1.528 0 40 BDAB Cc1cccc(OC[C@@H]2CCCN2C)n1 585654988 PTASINNGVRIFTI-NSHDSACASA-N 206.289 1.863 0 40 BDAB COC(C)(C)C[C@H](C)N[C@@H]1CCN(C)C1 42545293 BJBKCVVGFIFJTQ-WDEREUQCSA-N 214.353 1.484 0 40 BDAB CC1(C)C[C@@H]1Nc1ncnc2[nH]cnc12 44367748 OYFBMVJQTPBPKQ-LURJTMIESA-N 203.249 1.563 0 40 BDAB Cc1c(C(=O)N(C)Cc2ccco2)cnn1C 44893738 WGAXYMKJQHOZLS-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 14266401 AEBRSTREHWRVOW-SVRRBLITSA-N 231.255 1.451 0 40 BDAB O=C(O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-] 88267072 RZKKYNOKSVUJBE-UHFFFAOYSA-N 237.986 1.390 0 40 BDAB Clc1cnc(NC2CCOCC2)nc1 93537182 GHFICXAPEMOYEA-UHFFFAOYSA-N 213.668 1.721 0 40 BDAB O=C(Cc1ccccn1)c1c(O)cc(O)cc1O 15906893 JRQSDWUNLDUNMK-UHFFFAOYSA-N 245.234 1.624 0 40 BDAB Cc1cc(C)c2c(N[C@H](C)CCO)n[nH]c2n1 205678572 SPEARTONPWWBGT-MRVPVSSYSA-N 234.303 1.758 0 40 BDAB O=C(CC1CC1)N1CC[C@@H](Oc2cnccn2)C1 225795301 DTBQHMGFDZXOCP-LLVKDONJSA-N 247.298 1.256 0 40 BDAB O=C(O)c1ncc(Cl)c(O)c1Cl 11757583 UTYAIAHQZAOARH-UHFFFAOYSA-N 208.000 1.792 0 40 BDAB Cc1cc([C@H](O)CNC(=O)c2ccco2)c(C)o1 1565520394 QZSCTWJDLONWBW-LLVKDONJSA-N 249.266 1.953 0 40 BDAB C[C@H](NC(=O)CN1CCCC1=O)c1ccccc1 191113 LLJIVJAVIXARJW-NSHDSACASA-N 246.310 1.486 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1cccc(C)n1 40493352 DERVAJBNFMYWGP-GFCCVEGCSA-N 247.342 1.604 0 40 BDAB Cc1cccc(C(=S)N2CCOCC2)n1 130654 PPQFXGIDZZFHHE-UHFFFAOYSA-N 222.313 1.398 0 40 BDAB Cc1cc(=O)[nH]c(NCCc2ccccc2)n1 11363893 GNWBNPVBTAFLNK-UHFFFAOYSA-N 229.283 1.733 0 40 BDAB C[C@@H]1Cc2cccc3c(O)cc(=O)n1c23 100905205 BGJKGJXHKFCALG-SSDOTTSWSA-N 201.225 1.824 0 40 BDAB Cc1nsc2cc(Cl)n(C)c(=O)c12 1631694 ISZGIUGWBZEQNY-UHFFFAOYSA-N 214.677 1.957 0 40 BDAB O=C(O)c1nnsc1COc1ccccc1 1680994 JZISXVMNFQBQQJ-UHFFFAOYSA-N 236.252 1.815 0 40 BDAB CCOC(=O)C1(C(=O)OCC)CCCCC1=O 1871362 WFFNBDLXWJGXCK-UHFFFAOYSA-N 242.271 1.242 0 40 BDAB CCOC(=O)COc1cc(=O)[nH]c2ccccc12 2706750 PUCVTSMLDVGWRU-UHFFFAOYSA-N 247.250 1.470 0 40 BDAB O=C(N[C@@H]1CCSC1=O)c1ccco1 318360 GCUAVUMDAZPFJC-ZCFIWIBFSA-N 211.242 1.042 0 40 BDAB COc1ncccc1-c1cc(C)nc(N)n1 32503382 DMWNUHIRQYQDBF-UHFFFAOYSA-N 216.244 1.438 0 40 BDAB O=C(CC[C@@H]1CCCO1)NCCc1ccccn1 46195451 AVORHMMURGAPKP-ZDUSSCGKSA-N 248.326 1.700 0 40 BDAB CCC[C@H]1C[C@@H](CSc2ncn[nH]2)OC1=O 8686365 WGWQCMXIDJEPSO-YUMQZZPRSA-N 241.316 1.629 0 40 BDAB CCCCNc1ncc([C@@H](N)CC(=O)O)cn1 8730914 YXFVPNZXUPNQIL-VIFPVBQESA-N 238.291 1.163 0 40 BDAB CC(C)CNC(=N)NCCc1ccccn1 52040604 MPIQFIWQNLTPFE-UHFFFAOYSA-N 220.320 1.394 0 40 BDAB O=C(Cc1ccccc1O)Nc1cc[nH]n1 60358903 XIOMQFHQNUXICB-UHFFFAOYSA-N 217.228 1.297 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CNC[C@@H]21 57219115 ZBCUZTCLSWQWPS-XHNCKOQMSA-N 212.293 1.119 0 40 BDAB Cc1cccc([C@H]2CNC[C@H]2C(=O)O)c1 56958613 UDNDGSKOCKZZPN-GHMZBOCLSA-N 205.257 1.383 0 40 BDAB CCNC(=O)[C@]12CC[C@@](C)(C(=O)C1)C2(C)C 100640224 PDHDARKGOWOPFL-STQMWFEESA-N 223.316 1.908 0 40 BDAB COCCN1CCN(Cc2ccccc2)CC1 53778371 MQMHOYXDJHIYGD-UHFFFAOYSA-N 234.343 1.451 0 40 BDAB C[C@H]1CNCCN1Cc1cccc(F)c1F 54374478 MGAVNQSNWVRMJT-VIFPVBQESA-N 226.270 1.759 0 40 BDAB Cc1noc(Cn2cnc3ccccc3c2=O)n1 23373744 JFZJKYXWAJHXQD-UHFFFAOYSA-N 242.238 1.136 0 40 BDAB O=C(O)c1cccnc1NCC1CCOCC1 42784064 FUVDHRPNJBQOMF-UHFFFAOYSA-N 236.271 1.618 0 40 BDAB CNC(=O)c1cccnc1N[C@H]1C[C@H]2CC[C@H]1O2 107362257 RSCOGMBFCLSLKT-DVVUODLYSA-N 247.298 1.173 0 40 BDAB O=C1c2sccc2[C@H]2[C@@H]1N2C(=O)C(F)(F)F 1612252 RTACILGCSSMOSM-KTHREWAKSA-N 247.197 1.759 0 40 BDAB CCOc1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1 69272637 QNEMMXAGKMARRO-NEPJUHHUSA-N 235.283 1.473 0 40 BDAB Cc1ccc(-n2nc(C)c(CCO)c2O)cc1 10157342 PHGQKFYFKHLJFO-UHFFFAOYSA-N 232.283 1.730 0 40 BDAB CC(C)CC[C@H](C)NC(=O)[C@@H]1CSCN1 36135675 SLVQPNCXOMFYSP-UWVGGRQHSA-N 230.377 1.590 0 40 BDAB in-vitro O=C(c1cc(F)ccc1O)C1CCNCC1 36293726 ZULBLCPLJYOXEV-UHFFFAOYSA-N 223.247 1.714 0 40 BDAB in-vitro CC(C)COC(=O)N1[C@H](C)C[C@H]2CNC[C@@H]21 36263666 RYIGOQFWMTVKTB-VWYCJHECSA-N 226.320 1.461 0 40 BDAB in-vitro Cc1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)no1 13151353 SSJFYMQRXCTMAV-DTORHVGOSA-N 232.239 1.439 0 40 BDAB CCCCC[C@@H]1C[C@@H](CC(=O)O)C(=O)O1 4008274 PTYWKTSUOWGNCD-DTWKUNHWSA-N 214.261 1.973 0 40 BDAB biogenic Cc1n[nH]c(C(=O)NCc2ccncc2)c1C 82308706 VEANKSAJHBLFKI-UHFFFAOYSA-N 230.271 1.352 0 40 BDAB CN1CCN(C(=O)c2cc3ccccc3o2)CC1 5343247 QMBLWECQKYCCTF-UHFFFAOYSA-N 244.294 1.820 0 40 BDAB CN(C)[C@@H](CNc1ccccn1)C1CC1 91481833 FMDGFXAHHABCQX-NSHDSACASA-N 205.305 1.834 0 40 BDAB Cn1cccc1C(=O)OCC(=O)c1ccc[nH]1 4564282 QTEMDYREZDZKOV-UHFFFAOYSA-N 232.239 1.393 0 40 BDAB Cc1ccccc1-n1nc(C)c(CC(=O)O)c1O 6678540 RYKGVARMTNLING-UHFFFAOYSA-N 246.266 1.822 0 40 BDAB Nc1ccc(OCCN2CCOCC2)c(F)c1 14630635 VPUJVESLTLHNHL-UHFFFAOYSA-N 240.278 1.119 0 40 BDAB Cc1cccc2c1cnn2C(=O)CCC(=O)O 6749987 NODBZEADMWBYSU-UHFFFAOYSA-N 232.239 1.850 0 40 BDAB O=C(NCc1ccc(F)cc1)c1ccc[n+]([O-])c1 8987502 CPFSSHXACNRSLW-UHFFFAOYSA-N 246.241 1.389 0 40 BDAB C[C@@H](Oc1ccccc1Cl)C(=O)NCCN 19787138 SCDUJOUDODEHEF-MRVPVSSYSA-N 242.706 1.182 0 40 BDAB C[C@H](N)C(=O)Nc1ccnn1C1CCCCC1 97019077 MLPSZZIDDPCYNS-VIFPVBQESA-N 236.319 1.674 0 40 BDAB CC(C)(O)[C@H](Oc1ccccc1)C(=O)O 75619119 PELCOGJEMHVRGX-SECBINFHSA-N 210.229 1.290 0 40 BDAB in-vitro Cc1ccc(NC(=O)N2CCC[C@@H]2CO)nc1 97107648 KUILFZGXQFQINB-SNVBAGLBSA-N 235.287 1.379 0 40 BDAB O=C(C[C@@H]1C=CCC1)N[C@H]1CCc2nccn2C1 97197810 LGOQGCGAMSLKKA-NEPJUHHUSA-N 245.326 1.670 0 40 BDAB CC[C@@H](O)CCNC(=O)NC[C@@H]1CC=CCC1 95418932 KWERGSYYAXUCHL-VXGBXAGGSA-N 240.347 1.803 0 40 BDAB NC1(Cc2ccc(Cl)cc2)CCNCC1 89157527 ZQRFEADBVBFOPB-UHFFFAOYSA-N 224.735 1.963 0 40 BDAB O=C(NCc1ccco1)NC1(CO)CCCC1 75106883 ZJCYLNXQSXFVIJ-UHFFFAOYSA-N 238.287 1.384 0 40 BDAB O=S(=O)(O)c1ccc(F)c2cccnc12 22113166 LJYHGYFBSRNRMM-UHFFFAOYSA-N 227.216 1.621 0 40 BDAB CCC[C@@H](NC[C@@H]1CCCO1)C(=O)OC 22538740 LKSZPKHNCRYZMP-VHSXEESVSA-N 215.293 1.097 0 40 BDAB Cc1cnc(C)c(NS(C)(=O)=O)c1 404736966 CFNMDESHRLXEHU-UHFFFAOYSA-N 200.263 1.070 0 40 BDAB CCN(Cc1ccccc1F)C(=O)[C@H](C)N 79420535 AVFSDVWUJLFUPJ-VIFPVBQESA-N 224.279 1.521 0 40 BDAB Cc1nccn1-c1nccnc1[C@@H]1CCCNC1 72348376 IUFACSBXNGWJAL-LLVKDONJSA-N 243.314 1.438 0 40 BDAB COc1ccc(C(=O)CO)c(Cl)c1 71508111 LLMKMHVZSLAEJF-UHFFFAOYSA-N 200.621 1.524 0 40 BDAB OC[C@H](c1ccccc1Cl)N1CCOCC1 70452952 ZAWINDFXRYSXCL-GFCCVEGCSA-N 241.718 1.706 0 40 BDAB C1=CC2=NC(c3cscn3)=N[C@@H]2C=C1 71606258 WOBZNHIFZQWUEW-SSDOTTSWSA-N 201.254 1.839 0 40 BDAB C[C@@H](C(=O)O)n1cc(COc2ccccc2)nn1 72159829 YKOOLUIOYWVFBY-VIFPVBQESA-N 247.254 1.503 0 40 BDAB CC(=O)N1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3 216292514 NSPMPDHJHHKHFR-FTYKPCCVSA-N 237.299 1.498 0 40 BDAB c1cn(-c2ccc(CC[C@@H]3CCCN3)nn2)cn1 72386552 ISFPDXKHOCQVAD-NSHDSACASA-N 243.314 1.347 0 40 BDAB CC(=O)N1CCO[C@@H](c2ccccc2C)C1 41395306 GORVXFJJOFJMCL-CYBMUJFWSA-N 219.284 1.915 0 40 BDAB Nc1ncc2c(n1)CN(C1CCCCCC1)C2=O 46088044 BGJUXGYIWJRTMS-UHFFFAOYSA-N 246.314 1.737 0 40 BDAB O=C(O)c1ccc2nc(C3CCOCC3)nn2c1 84077569 AQLXBTPOBQJUBX-UHFFFAOYSA-N 247.254 1.322 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CN 223263489 AMKQULRTFZIKRO-JGVFFNPUSA-N 200.282 1.248 0 40 BDAB CC[C@H](C)Nc1ccc(N)cc1C(N)=O 41046111 DNKGDWXLONAHAN-ZETCQYMHSA-N 207.277 1.578 0 40 BDAB C[C@H](NC(=O)[C@H]1CCC(=O)NC1)c1ccccc1 47992389 XCBNYANBJDKLNQ-JQWIXIFHSA-N 246.310 1.390 0 40 BDAB O=C(NCC1CC1)c1ccc(-n2ccnc2)nc1 43752633 QXHNIZCOODMZEM-UHFFFAOYSA-N 242.282 1.407 0 40 BDAB Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCNC2 225489152 RFAGPPBTGUMDMS-NSHDSACASA-N 232.283 1.814 0 40 BDAB biogenic,in-vitro Cc1nnc([C@H](C)NC(=O)c2cccs2)o1 531590740 KTTPIOGULCTROP-LURJTMIESA-N 237.284 1.931 0 40 BDAB COC(=O)[C@@H](C)CS[C@H](C)c1nnc(C)o1 96406326 BNEPAURLMPPLOA-NKWVEPMBSA-N 244.316 1.981 0 40 BDAB CCc1ncnc2c1CCN(CC1CC1)CC2 96255048 RYSLZIRYORZDDS-UHFFFAOYSA-N 231.343 1.850 0 40 BDAB O=S(=O)(CC[C@@H]1CCCO1)N1CCCCC1 98019173 ZBBMPMUHFOQYAG-NSHDSACASA-N 247.360 1.371 0 40 BDAB Cc1cc(Cl)cc(S(N)(=O)=O)c1Cl 90483926 QBXOOYKBCDDNAW-UHFFFAOYSA-N 240.111 1.949 0 40 BDAB Cc1occc1C(=O)OC[C@H]1COC(C)(C)O1 96447648 ZDHKCHKEIYKMQO-VIFPVBQESA-N 240.255 1.896 0 40 BDAB Cc1nc(CNC(=O)CC2=CCCCC2)no1 96412431 CTZHGKCKPSOJOO-UHFFFAOYSA-N 235.287 1.885 0 40 BDAB c1ccc(-c2noc(-c3cn[nH]n3)n2)cc1 96319541 AHDHIUFMMNLWDK-UHFFFAOYSA-N 213.200 1.522 0 40 BDAB COC(=O)NC1(C(=O)N2CCCC2)CCCC1 95350924 HVGOYJGFRWZWEK-UHFFFAOYSA-N 240.303 1.278 0 40 BDAB O=C(O)c1cnc2[nH]cc(Br)c2n1 606302411 KVZLRZVHSGKYDX-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB Cc1nc([C@H]2CCNC2)c2sccn12 257260890 LEXVMNPQIKUQID-QMMMGPOBSA-N 207.302 1.781 0 40 BDAB CCCCN1C(=O)C[C@H](C(=O)O)[C@H]1CC 521396098 WZZANLNUCXAGSN-DTWKUNHWSA-N 213.277 1.498 0 40 BDAB Cc1cncc([C@@H](C)O[C@H]2CCNC2)c1 252487780 IBNMJHOPSUSNPQ-PWSUYJOCSA-N 206.289 1.830 0 40 BDAB CCCn1cc(CNC[C@@H]2CCCO2)c(C)n1 256052392 NDIFJXAFOZPGQW-ZDUSSCGKSA-N 237.347 1.870 0 40 BDAB Cc1c(C(=O)O)nnn1CC1CCCC1 50215157 NJUASTMYZBXDRQ-UHFFFAOYSA-N 209.249 1.475 0 40 BDAB in-vitro COC(=O)c1c(C)nc(-c2ccccc2)n1OC 575410924 MXLSTLAZUMLBEJ-UHFFFAOYSA-N 246.266 1.704 0 40 BDAB CCC(C)(C)C(=O)N(C)CCCC(=O)O 54401720 SGYJEQCPUDIRIZ-UHFFFAOYSA-N 215.293 1.746 0 40 BDAB CS[C@@H]1CC[C@H](N(C)CCOCCO)C1 195531511 VVYCXIICIBWBDS-WDEREUQCSA-N 233.377 1.211 0 40 BDAB O=C(c1csc(NC2CC2)n1)N1CCCC1 96223333 NQPBRUREHIYMJN-UHFFFAOYSA-N 237.328 1.953 0 40 BDAB COCC[C@](C)(O)CNC(=O)c1ccsc1 174912492 JPFHYWPEWSOUOY-NSHDSACASA-N 243.328 1.265 0 40 BDAB Cc1cccc(C)c1NC(=O)CNCCCO 6787213 NUQUXXDLXWFZNK-UHFFFAOYSA-N 236.315 1.214 0 40 BDAB CCOC(=O)c1cc(-c2ccncc2)on1 26547658 PAHXWKDDIJBDJT-UHFFFAOYSA-N 218.212 1.913 0 40 BDAB Nc1cccnc1NC[C@@H](O)c1ccccc1 31670132 CIHFPEDHCTYNBP-GFCCVEGCSA-N 229.283 1.809 0 40 BDAB CC(=O)OC[C@@H](CO)Cc1ccccc1 34128958 CBYFARAUSMBSDY-GFCCVEGCSA-N 208.257 1.401 0 40 BDAB in-vitro C[C@H](C(=O)O)/C(=C\c1ccccc1)C(=O)O 5641069 JWJQNWSYPNFNCX-VKHJRQFRSA-N 220.224 1.875 0 40 BDAB CC(C)[C@@]1(C)O[C@H](COC(N)=O)CS1 5384635 CYKWIYJJMUJLTM-APPZFPTMSA-N 219.306 1.586 0 40 BDAB C1Cc2[nH]nc(-c3n[nH]c4c3CCC4)c2C1 5479256 SHFPABZAVIYUDF-UHFFFAOYSA-N 214.272 1.777 0 40 BDAB C[C@H](O)CN(C)C(=O)Nc1ccccc1 16576402 OWJSGOWSTVYYAA-VIFPVBQESA-N 208.261 1.531 0 40 BDAB CCOc1ccc(NC(=O)CNC)cc1 19518947 KKFYJXCVOUJDJA-UHFFFAOYSA-N 208.261 1.243 0 40 BDAB COc1cccc([C@H](N)CN2CCCC2)c1 19821396 RBKOKRWDNKXXHB-CYBMUJFWSA-N 220.316 1.791 0 40 BDAB O=C(O)c1cccc(N2CCOC2=O)c1 20213334 KETFZTDHSKCSAT-UHFFFAOYSA-N 207.185 1.341 0 40 BDAB in-vitro O=C(c1cnn(-c2ccccc2)n1)N1CCC1 24045185 FIYHATOEKKZFON-UHFFFAOYSA-N 228.255 1.113 0 40 BDAB Cc1cccc2c1CC[C@H]2N[C@@H]1CCN(C)C1=O 95397881 NXVRNKBPFDJDKP-ZIAGYGMSSA-N 244.338 1.803 0 40 BDAB COc1ccc(C)cc1N=c1ccc(C#N)n[nH]1 396903343 CTODJTREISWKEL-UHFFFAOYSA-N 240.266 1.831 0 40 BDAB O[C@@H]1CCC[C@H]1N1CCc2ccccc2C1 217798360 OKFSUFYTHUYHCJ-ZIAGYGMSSA-N 217.312 1.958 0 40 BDAB CCN1CNC(=S)N(CCc2ccccc2)C1 20188720 NJEOOOHWJNBBTC-UHFFFAOYSA-N 249.383 1.656 0 40 BDAB CN1CCN(C(=O)C2CCCCC2)CC1 20192077 FRSIMZWJVMLPAI-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB in-man O=C(NCCc1ccc(F)cc1)n1ccnc1 20281145 MOPRHRRRMZZFNR-UHFFFAOYSA-N 233.246 1.823 0 40 BDAB COC(=O)[C@@H]1Cc2cc3c(cc2C1=O)CCC3 1855449 CVGHEFOPWOMUMY-GFCCVEGCSA-N 230.263 1.703 0 40 BDAB Oc1nc2nncn2c(O)c1Cc1ccccc1 2202332 UOSYDNZYAADQMJ-UHFFFAOYSA-N 242.238 1.126 0 40 BDAB N=C(N)c1ccnc(OCCc2ccccc2)c1 20516635 GONIDPDJARDOQP-UHFFFAOYSA-N 241.294 1.987 0 40 BDAB in-vitro CC1(C)C(O)=NC(=O)N1Br 2572206 SSSAHVJVVZSZQL-UHFFFAOYSA-N 207.027 1.467 0 40 BDAB in-vitro CN(C)c1nc(O)c(-c2ccccc2)c(=O)[nH]1 32255993 KSHFGYMYTJTIRK-UHFFFAOYSA-N 231.255 1.209 0 40 BDAB O=C1CN(Cc2cccc3ccccc23)CCN1 7844729 FPFOOMIOAFKNMR-UHFFFAOYSA-N 240.306 1.772 0 40 BDAB O=c1[nH]c2c(c(=O)n1C1CCCCC1)CC=C2 32603894 RMIGIFHRFHNSIY-UHFFFAOYSA-N 232.283 1.611 0 40 BDAB Cc1cc(CNC(=O)N2CCC[C@@H](C)C2)on1 60241319 NSDANEVQJWLQOA-SECBINFHSA-N 237.303 1.925 0 40 BDAB CC[C@H](C(=O)c1ccccc1)S(C)(=O)=O 54929922 FZQMHVNMAXXTMB-SNVBAGLBSA-N 226.297 1.693 0 40 BDAB O=C(O)CCc1nc(Cc2cccs2)no1 52899940 RQTPBGBQYAWWGL-UHFFFAOYSA-N 238.268 1.739 0 40 BDAB COc1ccc(CN)cc1OC(F)F 21968858 DOSLRTFWKQNLDB-UHFFFAOYSA-N 203.188 1.755 0 40 BDAB in-vitro Cc1ccc(-n2nnnc2Cl)c(C)c1 59693782 OWBOBHIRWGKQAZ-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB CC(C)NC[C@@H](O)COc1ccc(C=O)cc1 22060830 BGHLBXLHZRCXRY-GFCCVEGCSA-N 237.299 1.237 0 40 BDAB in-vitro C[C@@H]1CCC[C@H](N2CCN(CCO)CC2)C1 22045064 MFPYDYOPEBORMU-OLZOCXBDSA-N 226.364 1.175 0 40 BDAB Cc1nnc([C@H](N)c2ccccc2)n1C 42013801 XKJFQIOMQDSJNG-SNVBAGLBSA-N 202.261 1.172 0 40 BDAB in-vitro CN(C)C(=O)CN(C)C1CCCCCC1 53906675 WJOBSXAZDFBMJK-UHFFFAOYSA-N 212.337 1.729 0 40 BDAB CCOC(=O)NCC(=O)N1C[C@H](C)C[C@@H](C)C1 42377341 NVAPIMILJVHYIN-NXEZZACHSA-N 242.319 1.237 0 40 BDAB O=c1ccnc(CCc2ccccc2)[nH]1 42406871 NNXXLDCUCHTYBE-UHFFFAOYSA-N 200.241 1.555 0 40 BDAB in-vitro CCN1CCC[C@@H]1CNC(=O)c1ccsc1 54460252 MEBCKGRPCCSOIN-LLVKDONJSA-N 238.356 1.962 0 40 BDAB CC1(C)Cc2nc3ncnc(NN)c3cc2CO1 1235347 BLTPULZZEYGLSY-UHFFFAOYSA-N 245.286 1.162 0 40 BDAB CCCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 100105435 HZZBHUQGZJXCEV-UWVGGRQHSA-N 207.273 1.738 0 40 BDAB COC(=O)c1nnn(C2CCCCC2)c1O 104233117 GCQJBTLSVZGQKC-UHFFFAOYSA-N 225.248 1.276 0 40 BDAB O=C1NCCCC[C@H]1NCc1ccccc1 55617410 JRGFAORRKSDLLX-GFCCVEGCSA-N 218.300 1.445 0 40 BDAB CC(C)N(CC(=O)O)C(=O)c1cccnc1 37993265 QQOFPAKOFJJFDR-UHFFFAOYSA-N 222.244 1.017 0 40 BDAB O=C(NC1CC1)C1C[C@@H]2CCC[C@H](C1)C2=O 12915265 ZDIJQCKHFXQPOH-ULKQDVFKSA-N 221.300 1.660 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@H]2[C@H](C)N)o1 63193687 OGFVRDKNMAQOLA-QWRGUYRKSA-N 236.315 1.930 0 40 BDAB CC(=O)[C@@H]1Oc2ccccc2O[C@@]1(C)O 5003059 GDSDPMYRUYMNCT-WDEREUQCSA-N 208.213 1.124 0 40 BDAB COc1ccc(CNc2nc(C)cc(=O)[nH]2)cc1 5009594 DWQUNACEUDAHEP-UHFFFAOYSA-N 245.282 1.699 0 40 BDAB Cc1nnc(CSc2nccn2C)o1 39586312 ZMWMPABOHSPMBA-UHFFFAOYSA-N 210.262 1.404 0 40 BDAB Cc1ccc(NC(=O)Cn2ccsc2=N)cc1 6300377 HMUSNRRILCVWHO-UHFFFAOYSA-N 247.323 1.976 0 40 BDAB Cc1cc(C(=O)NCc2cccnc2)on1 6738055 FXRNQBOMVVECTH-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB NC(=O)CCSc1ncnc2ccccc12 7138787 HBILYOQFTXEAIU-UHFFFAOYSA-N 233.296 1.597 0 40 BDAB CNC(=O)C1CCN(Cc2ccc(C)cc2)CC1 9063087 LHIGALLEHUXWGU-UHFFFAOYSA-N 246.354 1.953 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1cccnc1 71280401 GISIRJNNDCHWTO-DTWKUNHWSA-N 234.255 1.377 0 40 BDAB CN(Cc1ccc(Cl)o1)CC(C)(CO)CO 93502486 XXSWKNLZMJSFHY-UHFFFAOYSA-N 247.722 1.356 0 40 BDAB O=C1O[C@@H](N2CCCC2)c2ccccc21 19842880 PCANVCVUWHMTAQ-LLVKDONJSA-N 203.241 1.951 0 40 BDAB CO[C@H](C)C(=O)NC[C@@H]1CCCS1 96462161 ZVXKPMQNOQXRBC-SFYZADRCSA-N 203.307 1.033 0 40 BDAB CC(C)(C)c1noc(C2CCNCC2)n1 19988188 WFJAVLSRTDDOQH-UHFFFAOYSA-N 209.293 1.834 0 40 BDAB CC(C)(C)[C@H](CO)NC(=O)NCc1ccco1 84169124 VGRPRVYXEVCXDZ-JTQLQIEISA-N 240.303 1.486 0 40 BDAB CC(C)Oc1ccccc1C[S@](=O)CCO 97046642 GOKXOPALXBGJBR-INIZCTEOSA-N 242.340 1.715 0 40 BDAB CCOC(CN1CCN(C)CC1(C)C)OCC 97161684 GXYUGRSEBUIRQD-UHFFFAOYSA-N 244.379 1.412 0 40 BDAB CC(C)(C)OC(=O)N1C=C(C(=O)O)CCC1 84302769 YVOYEEBSBBDJPI-UHFFFAOYSA-N 227.260 1.986 0 40 BDAB in-vitro O=C(O)c1snnc1-c1ccccn1 20444831 ARAPSLANXAUZLW-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB COCC[C@H](C)NC(=O)c1ccc2[nH]cnc2c1 84637432 MVLNLPKHJBJLMF-VIFPVBQESA-N 247.298 1.718 0 40 BDAB COC(=O)[C@H](C)SCc1noc(C2CC2)n1 95427861 PDBVNXRRWTWMTI-LURJTMIESA-N 242.300 1.742 0 40 BDAB Cc1ncc(CS[C@H]2CCN(C)C2=O)s1 98010279 LDBLFDMSUBCEBF-VIFPVBQESA-N 242.369 1.915 0 40 BDAB CCn1nc(C(=O)N2CCCC[C@@H]2C)cc1N 408716229 KFDQMWLPIQQMTL-VIFPVBQESA-N 236.319 1.500 0 40 BDAB CCn1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)cn1 27938355 DEJBFLDJNKXUNL-AOOOYVTPSA-N 237.303 1.152 0 40 BDAB CN(C)C[C@H]1COc2ccccc2[C@@H]1N 62702160 GHGQETRMMUTEAD-JOYOIKCWSA-N 206.289 1.257 0 40 BDAB CCS(=O)(=O)[C@@H](C(N)=S)C1CCCC1 217762078 LCKFXILKETYOSP-MRVPVSSYSA-N 235.374 1.266 0 40 BDAB CC1(C)[C@@H](C(=O)O)CC[C@]1(C)C(=O)C(=O)O 3846317 PIJZJDNPYOBFDM-KSBSHMNSSA-N 228.244 1.167 0 40 BDAB biogenic COc1ccccc1CN1CC[C@H](N)C1 31996533 MBAGLGVPJNVVJH-NSHDSACASA-N 206.289 1.228 0 40 BDAB CN(CCO)C[C@@H]1CCCN1Cc1ccccc1 79393487 TUQQZFCXMSRXLT-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ncccn2)C1 70642235 AVPOAYDCGARMTA-SECBINFHSA-N 205.261 1.349 0 40 BDAB CN(C)c1cc([C@@H]2CCCNC2)ccn1 72344138 SJBZEOCNDLWMEO-LLVKDONJSA-N 205.305 1.615 0 40 BDAB CCc1c(-c2ccc3c(c2)OCCO3)n[nH]c1N 36916227 JSOFDOALUUAVDV-UHFFFAOYSA-N 245.282 1.993 0 40 BDAB Nc1c(S)nc(S)nc1C(F)F 217639242 VNBKBPAANYCIBO-UHFFFAOYSA-N 209.246 1.574 0 40 BDAB CC[C@@H](NC(=O)COC)c1ccc(OC)cc1 70242945 GOGXKDMAPYDATN-GFCCVEGCSA-N 237.299 1.909 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccnc(N(C)C)n1 72187748 ILOQCGUXKWCQNE-NSHDSACASA-N 234.303 1.226 0 40 BDAB Cc1ccc(OCc2cc(N)n(C)n2)cc1 41229956 QAMFAXXTRXNUOP-UHFFFAOYSA-N 217.272 1.890 0 40 BDAB Cc1ccc(NC(=O)Cn2cncn2)cc1 42163040 OPFCFBWPPJSDSQ-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB C[C@H](O)CCNc1cncc(Cl)n1 42783895 RFFNGKINDVZQPD-LURJTMIESA-N 201.657 1.313 0 40 BDAB c1cnc(SC[C@@H]2CCCCN2)nc1 43495311 OMHSTFYXXRHORM-VIFPVBQESA-N 209.318 1.711 0 40 BDAB CC/C=C/CCn1nc(OC)ccc1=O 194566145 IVZPCVGHLQZYGK-SNAWJCMRSA-N 208.261 1.608 0 40 BDAB COc1cccnc1NC(=S)NC(C)C 225270813 FKTIDKPJBUMRDC-UHFFFAOYSA-N 225.317 1.785 0 40 BDAB CCc1nc(C(=N)OC)c2ccccn12 225745343 QNHHDXPTFFXNKK-UHFFFAOYSA-N 203.245 1.868 0 40 BDAB COCCn1cccc1CN1CCCC1 225309133 ZEIQBXKIYBJWAM-UHFFFAOYSA-N 208.305 1.730 0 40 BDAB O=C(O)C1(COc2ccccc2)CCOCC1 85390552 KUNDNYPJYJHZLT-UHFFFAOYSA-N 236.267 1.947 0 40 BDAB O=C(O)[C@@H]1C(=O)NC[C@@H]1c1cccc(Cl)c1 83134258 XBZZWEMMKZOUDC-BDAKNGLRSA-N 239.658 1.254 0 40 BDAB C[C@@H](NN)c1ccc(Br)nc1 199537758 DLSFLDVSELTSDA-RXMQYKEDSA-N 216.082 1.368 0 40 BDAB O=C(CC1OCCO1)c1ccc(Cl)nc1 85652271 RAPYBDMRWJKJSI-UHFFFAOYSA-N 227.647 1.681 0 40 BDAB Nc1cn(Cc2cccc(Cl)c2)nn1 86491427 RIRSXFOZRNWHNX-UHFFFAOYSA-N 208.652 1.562 0 40 BDAB NCC(=O)NC1(c2ccccc2)CCC1 83889252 NFWJLHQGYPHNHW-UHFFFAOYSA-N 204.273 1.141 0 40 BDAB c1ccc(N[C@@H]2CCO[C@]3(CCNC3)C2)nc1 96209218 RELYYHJESFSLRE-DGCLKSJQSA-N 233.315 1.405 0 40 BDAB Nc1ccnc2cc(Br)nn12 238660442 KIRCQYYXXCXQAA-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB CC12CN3CC(C)(CN(C1)C31CCCCC1)C2N 97972120 KWSSHNPZIBRXQM-UHFFFAOYSA-N 249.402 1.632 0 40 BDAB biogenic O=c1[nH]cnc(-c2cccnc2)c1Cl 95097330 JMLLEAOXFUARBV-UHFFFAOYSA-N 207.620 1.485 0 40 BDAB Cc1ccc([C@@H]2CN[C@](C)(C(=O)O)C2)cc1 98209879 AWFOGQQJYNUROX-AAEUAGOBSA-N 219.284 1.915 0 40 BDAB CCOC(=O)c1ccc2nc(N)ccc2c1 90470772 NMSBMFZAJIEPMQ-UHFFFAOYSA-N 216.240 1.994 0 40 BDAB Cc1nn(C)cc1-c1cc(Cl)ncn1 96524150 HVFNRHFHZIUAAW-UHFFFAOYSA-N 208.652 1.839 0 40 BDAB NC1(Cc2ccccc2F)CCNCC1 96029437 JPEPLGSCVUZHQT-UHFFFAOYSA-N 208.280 1.449 0 40 BDAB N[C@@H]1CCC12CN(C(=O)OCc1ccccc1)C2 95743302 FMCGNVMCATULGB-GFCCVEGCSA-N 246.310 1.746 0 40 BDAB O=C1CCN(c2cncnc2OC2CCC2)CC1 242473338 FGRJEZLZUSUPMW-UHFFFAOYSA-N 247.298 1.577 0 40 BDAB COC(=O)[C@@H]1C[C@@H](O)C[C@H](C(F)(F)F)C1 242437338 BZRKVXHQNGELJP-RRKCRQDMSA-N 226.194 1.499 0 40 BDAB Nc1ccc(N2CCC[C@H]2CO)c(F)c1 42433923 YZXCIBJLCHUNDV-VIFPVBQESA-N 210.252 1.369 0 40 BDAB CCCn1cc(N)c(C(=O)N(CC)CC)n1 685936518 CNBWYGXNMQSBPI-UHFFFAOYSA-N 224.308 1.357 0 40 BDAB O=C(O)c1ccc(C(=O)c2cc[nH]c2)cc1 72305093 NODZICSEOKUQHG-UHFFFAOYSA-N 215.208 1.944 0 40 BDAB in-vitro COCCS(=O)(=O)Nc1ccsc1 96435735 OLQXWUHIQUMHQV-UHFFFAOYSA-N 221.303 1.136 0 40 BDAB c1ccc(N2CCN([C@H]3CCSC3)CC2)nc1 244933179 CFIIYXSOXXCYSK-LBPRGKRZSA-N 249.383 1.709 0 40 BDAB FC(F)(F)c1ccnc(N2C[C@H]3C[C@H]2CO3)n1 364645390 KRTATUMTOSJZJK-NKWVEPMBSA-N 245.204 1.473 0 40 BDAB CCn1cc([C@@H]2CCCN2CCC(=O)O)cn1 12398700 OIWCOOKKWMJVOZ-NSHDSACASA-N 237.303 1.515 0 40 BDAB Cc1ccc(NC(=O)N(C)C[C@@H](C)O)cc1 16293066 PDLRIESPXDCCRQ-SNVBAGLBSA-N 222.288 1.840 0 40 BDAB CCc1nc2[nH]c(-c3ccco3)cc(=O)n2n1 16971220 ZBZRJUZGLXCQFT-UHFFFAOYSA-N 230.227 1.240 0 40 BDAB CCOc1ccc(N2CCNC2=O)cc1 169073172 LCGPJFVVOCIVPK-UHFFFAOYSA-N 206.245 1.615 0 40 BDAB C[C@H]1O[C@@H](C(Cl)(Cl)Cl)NC1=O 1735926 POJOLBZNOBOLAH-FONMRSAGSA-N 218.467 1.218 0 40 BDAB COc1ccc(OC)c([C@@H]2C[C@@H]2C(=O)O)c1 32014143 GACWXAABXADULL-WPRPVWTQSA-N 222.240 1.892 0 40 BDAB in-vitro NC(=O)Cc1ccc(NC(=O)c2ccco2)cc1 13715642 XICALJXRBXMYBY-UHFFFAOYSA-N 244.250 1.560 0 40 BDAB c1nc(CN2CCc3ncsc3C2)co1 432926421 XGZKBIFLBMZUTI-UHFFFAOYSA-N 221.285 1.689 0 40 BDAB C[C@@](O)(CNc1ncc(F)cn1)c1ccco1 269467149 IIPUGLAUJHBRIT-LLVKDONJSA-N 237.234 1.528 0 40 BDAB Sc1nc(N2CCOCC2)nc2ccccc12 12981361 XNQJGPMRUXAXNM-UHFFFAOYSA-N 247.323 1.755 0 40 BDAB CC(=O)Nc1cccc(-n2cnnc2S)c1 20282025 AZIJEGBNIFORAP-UHFFFAOYSA-N 234.284 1.514 0 40 BDAB O=C(O)c1ccc(NC(=O)C2CCOCC2)cc1 20249363 PUMAOKFTZJYOSK-UHFFFAOYSA-N 249.266 1.750 0 40 BDAB C[C@@H](NC(=O)c1ccccn1)c1ccccn1 28780929 QLNSRXCAZUMGBA-SNVBAGLBSA-N 227.267 1.968 0 40 BDAB CCCN(CCC)C(=O)N1CCNC1=O 43511 GDSOUZSOAYBHCA-UHFFFAOYSA-N 213.281 1.254 0 40 BDAB COc1cccc2c3c(c(=O)[nH]c12)CCO3 345826 FAMWJDPFOLYSHB-UHFFFAOYSA-N 217.224 1.472 0 40 BDAB NC(=S)Nc1ccc2nsnc2c1 370010 PSXYANJAVTYTAG-UHFFFAOYSA-N 210.287 1.347 0 40 BDAB N#CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccc1)C2 1582107 RELZOWQNWDBVKE-CHWSQXEVSA-N 228.295 1.982 0 40 BDAB O=CNc1cccc2c(NC=O)cccc12 1690733 FBGMRRSWCBOWRC-UHFFFAOYSA-N 214.224 1.976 0 40 BDAB Nc1cnccc1NC[C@@H](O)c1ccccc1 1699194 BTBAJOKMSMQTKI-CYBMUJFWSA-N 229.283 1.809 0 40 BDAB CC[C@H]1S[C@H](c2ccccc2)C(=O)NC1=O 1751601 RWFAFWXXVXKKJR-NXEZZACHSA-N 235.308 1.896 0 40 BDAB CC(C)(CO)NC[C@H](O)c1ccccc1 1846226 PVOOBRUZWPQOER-NSHDSACASA-N 209.289 1.081 0 40 BDAB in-man O=C(O)c1ccc(N2C(=O)CSC2=O)cc1 2608066 WRHNFWIQVWRCHY-UHFFFAOYSA-N 237.236 1.585 0 40 BDAB Cn1cc(C(=O)NCc2cccs2)cn1 2764856 LHJKISCRNFPABU-UHFFFAOYSA-N 221.285 1.412 0 40 BDAB CC(=O)Nc1ccccc1[C@@H]1COC(=O)C1=N 101547576 UCFLEARPUOBYEX-VIFPVBQESA-N 232.239 1.305 0 40 BDAB Cc1cccc(NS(=O)(=O)CCC(=O)O)c1 11848939 BGHKMCDPWDBMIZ-UHFFFAOYSA-N 243.284 1.211 0 40 BDAB O=C1C[C@H]2[C@@H]3C[C@@H]4[C@@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107446 HDTKMGBYRIALAC-YWTHNDQWSA-N 220.268 1.221 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCC[C@H](O)C2)c1 32720047 ZUGQWJNLVRNZGP-LBPRGKRZSA-N 233.311 1.900 0 40 BDAB OC1(c2ccc(F)cc2)C[C@H]2CC[C@H](C1)N2 100096225 MYJBPUJZBWHQTE-VXGBXAGGSA-N 221.275 1.928 0 40 BDAB CC[C@@H](C)C(=O)Nc1nnc(COC)s1 477742 CJTMCSLANIOLPA-ZCFIWIBFSA-N 229.305 1.669 0 40 BDAB C[C@@H]1COCCN1c1ncnc2sccc12 46479309 PUCBCKLAOWCMSE-MRVPVSSYSA-N 235.312 1.916 0 40 BDAB CC(C)C[C@H](N)C(=O)N(C)[C@H]1CCSC1 37175076 UOHQYWMZEIRKRG-UWVGGRQHSA-N 230.377 1.324 0 40 BDAB CNCc1ccc(I)o1 37184179 RVALGHZQMMJCPA-UHFFFAOYSA-N 237.040 1.604 0 40 BDAB CCOC(=O)[C@@H](NCCCO)c1ccccc1 55027754 JSBDBOTXNHZABL-LBPRGKRZSA-N 237.299 1.263 0 40 BDAB CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)C 78343255 HAERSVLPPHJSPX-ZDUSSCGKSA-N 246.310 1.048 0 40 BDAB O=C(O)CNC1CCN(Cc2ccccc2)CC1 20376568 WYTWMVPKXYCGDD-UHFFFAOYSA-N 248.326 1.325 0 40 BDAB CCCn1nnc(NC(=O)c2ccccc2)n1 569375 SQFCWUAUQTYKTD-UHFFFAOYSA-N 231.259 1.335 0 40 BDAB O=C(NCc1nccs1)c1ccccn1 41567444 QTQJTEQDGYEKBS-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB COCC(=O)Nc1ccc(Cn2cccn2)cc1 47176596 FNWJNDZWYCZTPY-UHFFFAOYSA-N 245.282 1.516 0 40 BDAB O=C(NCCc1cn2ccccc2n1)C1CCC1 23319390 CMLUSHMUUSWTMU-UHFFFAOYSA-N 243.310 1.793 0 40 BDAB Cc1cccc2sc(NNC(N)=S)nc12 22124868 MJNNWEOYXKHRNO-UHFFFAOYSA-N 238.341 1.765 0 40 BDAB O=C(NC[C@@H]1Cc2ccccc21)[C@@H]1CCCCN1 37566082 SWNAVRLADYNPTB-JSGCOSHPSA-N 244.338 1.585 0 40 BDAB O[C@H]1CC[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)C[C@@H]1O 101816416 SGUPAOBRTOEZCB-ZJJIEKDWSA-N 210.317 1.945 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=N)N 114746301 VTJULCNKQLRXFZ-ZYHUDNBSSA-N 217.316 1.690 0 40 BDAB O=C1NCCNc2c1cnc1c(F)ccc(F)c21 64875161 HNJYABQKCPAAPT-UHFFFAOYSA-N 249.220 1.668 0 40 BDAB CSc1nnc(COc2ccccc2)n1N 1452035 URHYXESCJQLOOQ-UHFFFAOYSA-N 236.300 1.293 0 40 BDAB C[C@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1 34858382 PWXKZEOYIGIWCG-AAEUAGOBSA-N 232.327 1.945 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC(N)(C(F)(F)F)C2 100542847 IUBSYSDDJKSNDV-RNFRBKRXSA-N 208.227 1.503 0 40 BDAB CCCCCn1c(=O)[nH]c(C)c(Cl)c1=O 1875301 YOGPHMPAIOVJSW-UHFFFAOYSA-N 230.695 1.689 0 40 BDAB O[C@H]1[C@H]2CC[C@@H]1N(Cc1ccccc1)C2 26895500 GRNDIXAFZQOWOE-AVGNSLFASA-N 203.285 1.642 0 40 BDAB O=C(CCc1cccs1)NC[C@H]1CCCO1 36140433 RUHKZFHLUNDFKE-SNVBAGLBSA-N 239.340 1.976 0 40 BDAB CCCN(CC(=O)O)C[C@H]1CCCCO1 38021871 WOGSXSKKTYDXJM-SNVBAGLBSA-N 215.293 1.352 0 40 BDAB CC(C)n1nccc1NC(=O)c1cnns1 48619817 SPZRUEVVNDYLEW-UHFFFAOYSA-N 237.288 1.568 0 40 BDAB CCNC(=O)N(C)Cc1ccc(OC)c(O)c1 48732429 ZLXWXFZUCGOOIO-UHFFFAOYSA-N 238.287 1.562 0 40 BDAB N[C@H](CCCCOCc1ccccc1)C(=O)O 38764774 RPGCAWCHHYWJIF-GFCCVEGCSA-N 237.299 1.785 0 40 BDAB CCOC(=O)CNC(=O)NC1CCC(C)CC1 13328443 DPDFKXSOIUWKCP-UHFFFAOYSA-N 242.319 1.427 0 40 BDAB O=C1[C@H]2C[C@H]2C(=O)N1c1ccc2snnc2c1 13400854 IZCBVASMTAFHAO-KNVOCYPGSA-N 245.263 1.201 0 40 BDAB O=C1C[C@@H](c2ccccc2F)C2=C(COC2=O)N1 5368516 FUSLRTWFVCSJJD-QMMMGPOBSA-N 247.225 1.240 0 40 BDAB CC(C)N(C)Cc1nc2ccccc2c(=O)[nH]1 15447710 MFNUXZLVLBFMAL-UHFFFAOYSA-N 231.299 1.763 0 40 BDAB CCOCCC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C 76091476 ZJOIZBAMZWMDJN-GXFFZTMASA-N 243.347 1.733 0 40 BDAB CN1C(=O)CC[C@@H](C(N)=O)[C@H]1c1cccs1 68576455 MRWRNCSDCNBXPQ-XCBNKYQSSA-N 238.312 1.143 0 40 BDAB in-vitro Cc1cccc(F)c1NCC(=O)N(C)C 97035081 AVGHPXMCUSVTJL-UHFFFAOYSA-N 210.252 1.634 0 40 BDAB COCCNC(=O)N(CC(C)C)C1CC1 84510930 SLQHXAYCHQBEHE-UHFFFAOYSA-N 214.309 1.463 0 40 BDAB CN[C@H](C(N)=O)c1cccc(Br)c1 95202015 YYIDBXQVSDIOBF-QMMMGPOBSA-N 243.104 1.195 0 40 BDAB in-vitro CC(=O)NCCCSc1ccncc1 95430759 HYVYQJXJBCCBRE-UHFFFAOYSA-N 210.302 1.700 0 40 BDAB CC[C@H](C)N(C)C(=S)NC[C@H]1CCCO1 95953166 FKLDLVJBZLORPY-VHSXEESVSA-N 230.377 1.770 0 40 BDAB Cc1cc2nc[nH]c(=O)c2cc1Br 66347802 FKRDXXSLEVUNSW-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB in-vitro COc1cc(OC)cc([C@H]2C[C@@]2(CN)CO)c1 62713685 LNGMZQFCUSVSPE-CHWSQXEVSA-N 237.299 1.129 0 40 BDAB CCCN1CCN(C[C@H](N)[C@H](C)CC)CC1 20073792 RBCWTVMIYMMQII-OLZOCXBDSA-N 227.396 1.387 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@H]2C(=O)O)c1 216953936 DQOSRTNSIPPSHV-NWDGAFQWSA-N 235.283 1.425 0 40 BDAB O=C(O)[C@H]1CCc2nnc(-c3ccco3)n21 62709434 LGEAUBHNMLVBKY-ZCFIWIBFSA-N 219.200 1.110 0 40 BDAB CN(C)[C@H](CN)c1ccc2c(c1)CCO2 37363709 ZCEQUXCLMBTVIP-LLVKDONJSA-N 206.289 1.183 0 40 BDAB CC1(C)O[C@@](C)(C(C)(C)O)CC[C@@H]1C(=O)O 3845846 UGQKDFNWBPMBBJ-PRHODGIISA-N 230.304 1.806 0 40 BDAB biogenic CC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@@H]2C1 79033800 WHVRANRQYMSGMH-MNOVXSKESA-N 240.347 1.995 0 40 BDAB Clc1cccnc1OC[C@@H]1CCCN1 51865950 BDCPIVOPYXWGRB-QMMMGPOBSA-N 212.680 1.866 0 40 BDAB Cc1cc(CCO)cnc1Br 72221929 AYUOUHWXINBOBA-UHFFFAOYSA-N 216.078 1.687 0 40 BDAB CC(C)[C@H](N)C(=O)N[C@H](C)c1ccccn1 35694973 HKXMBRHRQZSLDA-KOLCDFICSA-N 221.304 1.242 0 40 BDAB CCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1 33435156 HCKHSKMPHYGDJM-VMPITWQZSA-N 249.266 1.299 0 40 BDAB N=C(N)COc1ccc(F)c(Cl)c1 75881296 VWRJAPYDOMUOJF-UHFFFAOYSA-N 202.616 1.794 0 40 BDAB O=C1NCCCC[C@@H]1NC(=O)[C@H]1CC=CCC1 40521278 BBOAYPOSYANSFY-QWRGUYRKSA-N 236.315 1.128 0 40 BDAB CO[C@H]1CN(C(=O)C2CC=CC2)CC[C@@H]1C 188060394 KDZGPEDCMURJMK-JQWIXIFHSA-N 223.316 1.836 0 40 BDAB CCONC(=O)COc1ccccc1C 32903573 GGGFFLXWNRWCIA-UHFFFAOYSA-N 209.245 1.442 0 40 BDAB Cc1ccc([C@@H](C)N2C[C@H](C(=O)O)CC2=O)cc1 42340684 DAIHDMJBSUBOAG-ZYHUDNBSSA-N 247.294 1.989 0 40 BDAB CC(C)c1ccc(N2C(=O)[C@@H](N)[C@@H]2C)cc1 225776038 ZFJRRHWMTSTSBR-CABZTGNLSA-N 218.300 1.872 0 40 BDAB CN(C)c1ccc(N(C)S(C)(=O)=O)cc1 195568280 ZUZDXMMWFKBCRG-UHFFFAOYSA-N 228.317 1.148 0 40 BDAB CN1CCC[C@@](O)(CN(C)c2ccccc2)C1 41124030 HPQPAGVJMAWUNH-AWEZNQCLSA-N 234.343 1.580 0 40 BDAB CNCC(=O)N[C@@H](C)CCc1ccccc1 40414480 JRMFLEJTLGRYIT-NSHDSACASA-N 220.316 1.343 0 40 BDAB COc1ccc(C)nc1NC(=O)N[C@@H]1C[C@H]1C 97378677 IIXPYCGNYQQLBA-VXNVDRBHSA-N 235.287 1.929 0 40 BDAB CCn1nccc1-c1nc([C@H]2CCCN2)no1 96511454 ZQVOZNLKISRYFI-MRVPVSSYSA-N 233.275 1.378 0 40 BDAB CCn1ccc(CNC[C@H]2CCCO2)n1 256051363 IWHHWWOPBZJOPF-LLVKDONJSA-N 209.293 1.172 0 40 BDAB Cc1nc(Nc2cnccn2)cc(C2CNC2)n1 257324349 WOGLRLPIRVWIQL-UHFFFAOYSA-N 242.286 1.005 0 40 BDAB CC(C)n1ncc2c1C[C@H]1CC[C@H]2[C@H]1O 575422885 DCKVESSOOOFEDA-LNLATYFQSA-N 206.289 1.875 0 40 BDAB CCOCc1ccccc1CNS(C)(=O)=O 48374053 SKSQTZJPCLIWDK-UHFFFAOYSA-N 243.328 1.272 0 40 BDAB O=C(N[C@H]1CC(=O)N(C2CC2)C1)[C@@H]1CC=CCC1 75161477 ZTFDKIGUDOUVCL-MNOVXSKESA-N 248.326 1.222 0 40 BDAB NNc1cncc(C(F)(F)C(F)(F)F)n1 91252256 YNZUEIBOQACGGW-UHFFFAOYSA-N 228.124 1.416 0 40 BDAB NC(=O)[C@@]1(F)CCN(Cc2ccccc2)C1 575621949 FWXAVFBYVKPAJP-GFCCVEGCSA-N 222.263 1.086 0 40 BDAB NC(=O)[C@H]1CCCC[C@@H]1NCC1CCC1 97103587 OJBJXYAEKWGPEK-QWRGUYRKSA-N 210.321 1.420 0 40 BDAB NCc1cncc(OC2CC(F)(F)C2)c1 1690143445 QSSJIZWTIXSZMW-UHFFFAOYSA-N 214.215 1.717 0 40 BDAB COC(=O)c1cnc2cc(O)cnc2c1 1911531517 WQAIFOOYOULOJJ-UHFFFAOYSA-N 204.185 1.122 0 40 BDAB CC(C)(C)c1cc(=O)[nH]c(SCC(=O)O)n1 2567197 ZHWRASIVSHHVAC-UHFFFAOYSA-N 242.300 1.244 0 40 BDAB COC(=O)[C@@H]1C(=O)CC[C@H]1c1ccccc1 34623361 FWLLPGIDURYFKA-JQWIXIFHSA-N 218.252 1.922 0 40 BDAB CN(C)C(=O)COC(=O)c1cc2ccccc2[nH]1 5492349 ZLOYFYRNORSALU-UHFFFAOYSA-N 246.266 1.413 0 40 BDAB O=C1O[C@@H]2[C@H]3Cc4ccccc4N2[C@@H]1C3 5593882 LZNXMMFFNVTYSO-JMJZKYOTSA-N 201.225 1.321 0 40 BDAB CCS(=O)(=O)N(C)c1ccccc1C(=O)O 11804528 HZCYLTOCPGMFGM-UHFFFAOYSA-N 243.284 1.171 0 40 BDAB C/C(=C/c1ccc2c(c1)OCO2)C(=O)O 1668610 DRFONMHZQODIRJ-DAXSKMNVSA-N 206.197 1.903 0 40 BDAB Cc1cnc([C@H]2COCCN2Cc2cnc[nH]2)[nH]1 205689299 VAQGEUQXIXPHOS-LLVKDONJSA-N 247.302 1.015 0 40 BDAB CC(C)(C)[Si](C)(C)OC[C@@H]1N[C@H]1C=O 209620239 GCCSVXGGNFVGLL-IUCAKERBSA-N 215.369 1.548 0 40 BDAB OCCCNc1ncnc2sc3c(c12)CCC3 1793948 YJTIAUICMDOTEH-UHFFFAOYSA-N 249.339 1.974 0 40 BDAB Fc1c(C2CC2)nc[nH]c1=NCc1ccccn1 1888843005 AWEXQPALYUHOFL-UHFFFAOYSA-N 244.273 1.922 0 40 BDAB CCC[C@@H](C(=O)O)N1C[C@H](C)O[C@@H](C)C1 22122685 TVSGFMYHAZMXDV-GUBZILKMSA-N 215.293 1.349 0 40 BDAB Cc1cccc(CCN2CCC(=O)N(C)CC2)n1 661804785 NGJSPTOUUFWJIV-UHFFFAOYSA-N 247.342 1.097 0 40 BDAB Cc1cccc(C)c1NC(=O)[C@H]1CCC(=O)N1 74695646 WKROZBFJQPYSEY-SNVBAGLBSA-N 232.283 1.521 0 40 BDAB CCN(CC)C(=O)c1cc2c([nH]c1=O)CCCC2 1422941 GXWWHBNGVAPLGN-UHFFFAOYSA-N 248.326 1.736 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@H]2CC[C@H]1C2 100395251 JGKYCLQDFDRUQJ-YUMQZZPRSA-N 211.261 1.932 0 40 BDAB COc1nc(Cl)nc(N2CCCC[C@H]2C)n1 92479 DGVLBSKBWLAKHG-SSDOTTSWSA-N 242.710 1.912 0 40 BDAB C[C@@]12NCCN1C(=O)OC21CCCCC1 139605 UPDXRQRZXVODIS-SNVBAGLBSA-N 210.277 1.461 0 40 BDAB COc1cc(NC(C)=O)cc(C(=O)O)c1 2559238 CUTDJCLTOMWNGD-UHFFFAOYSA-N 209.201 1.352 0 40 BDAB N=C(N)NCCCSC(=O)C1CCCCC1 1579129 MNZJQQYDNHAHEB-UHFFFAOYSA-N 243.376 1.700 0 40 BDAB O=C1NC(=O)[C@]2(CCC[C@@H]2c2ccccc2)N1 1702671 DBNCOCOSCWVAGJ-ZWNOBZJWSA-N 230.267 1.532 0 40 BDAB O[C@H]1C[C@@]23C=C[C@]2(C1)C1(CC3)OCCO1 1724962 XEOIIRGSYGWGPB-GARJFASQSA-N 208.257 1.221 0 40 BDAB C[C@@H]1c2c([nH]c(=O)[nH]c2=O)O[C@@H]1c1ccccc1 3588975 ARKUUWRLICJLMS-XCBNKYQSSA-N 244.250 1.300 0 40 BDAB COCCN1CC[C@H](OC(C)=O)[C@@H](C)[C@H]1C 4127448 IJRVCTCXVNZQPX-UMNHJUIQSA-N 229.320 1.295 0 40 BDAB CC[C@H](C)C(=O)Nc1ncc2c(n1)CCCC2=O 6954211 SWHRCJYTWASPGD-QMMMGPOBSA-N 247.298 1.980 0 40 BDAB c1ccc2[nH]c(N[C@@H]3CCNC3)nc2c1 52093726 GJCURMZNZVNPFP-MRVPVSSYSA-N 202.261 1.337 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nccs1 101268550 YZAZRTPOFWTHDJ-BGZDPUMWSA-N 246.291 1.455 0 40 BDAB COc1ccc(-c2nc(C)ns2)nn1 8861706 JUTRNXQZTHVXDP-UHFFFAOYSA-N 208.246 1.312 0 40 BDAB O=C1CC[C@H](C(=O)Nc2ccc3c(c2)CCC3)N1 32990787 KYHQUCYPKBBNDS-GFCCVEGCSA-N 244.294 1.392 0 40 BDAB COc1cccc([C@H](NC(=O)C2CC2)C(=O)O)c1 41302800 FEMRDUMSNAXULB-NSHDSACASA-N 249.266 1.347 0 40 BDAB CC(C)CCC(=O)NCCNC(=O)C(C)C 41599103 QQOWUCIKHOCJHY-UHFFFAOYSA-N 228.336 1.311 0 40 BDAB COc1cc(/C=C(/S)C(=O)O)ccc1O 100289944 QZPYQRRHHPFSPL-WEVVVXLNSA-N 226.253 1.756 0 40 BDAB CC(=O)Nc1c(C(=O)O)ccc2ncccc12 57347492 PHBCGHYKSUWXRX-UHFFFAOYSA-N 230.223 1.891 0 40 BDAB O=C(NC(C1CC1)C1CC1)c1ccc(=O)[nH]c1 41933975 NNSDVPQQFBLXJZ-UHFFFAOYSA-N 232.283 1.293 0 40 BDAB Cc1cc(C(F)(F)F)nc(O)c1C(=O)O 12446194 ZPCDIHWOWKYXGV-UHFFFAOYSA-N 221.134 1.813 0 40 BDAB in-vitro Cc1ccc(CNCCn2cccn2)cc1 42351724 AUPMADLTIYQPEU-UHFFFAOYSA-N 215.300 1.981 0 40 BDAB Cc1cccc(/C=C/C(=O)NC[C@@H](C)C(=O)O)c1 54310494 LVPLENDHAUESBF-XUIVZRPNSA-N 247.294 1.845 0 40 BDAB C[C@@H](O)CNC(=O)Nc1cccc2cccnc12 43529667 SHENAZADMNUPGS-SECBINFHSA-N 245.282 1.737 0 40 BDAB CCCCC[C@H]1N[C@H](C(=O)O)CS1 1567151 YAHGGWNXWOIXJD-YUMQZZPRSA-N 203.307 1.682 0 40 BDAB in-vitro O=C(CCC1CCCCC1)NCCOCCO 48150687 NHYDIDJNHOATLE-UHFFFAOYSA-N 243.347 1.472 0 40 BDAB O=C(O)c1cnc(-c2cccc(F)c2)nc1 35323360 DYPNEVXAPRDVCM-UHFFFAOYSA-N 218.187 1.981 0 40 BDAB in-vitro O=C(O)[C@@H]1C[C@@H](c2ccccc2)OC1=O 1718844 HSRHXCGLDFNPCI-IUCAKERBSA-N 206.197 1.375 0 40 BDAB in-vitro COc1ccc(CNc2nc(C)n[nH]2)cc1 35684088 CCIVYBGZFIXWCS-UHFFFAOYSA-N 218.260 1.734 0 40 BDAB CCc1ccccc1NC(=O)CNC(C)=O 35982509 CNCNXSJXCJKOLE-UHFFFAOYSA-N 220.272 1.324 0 40 BDAB CC[C@H](CO)NC(=O)Nc1cccc(C)c1 12869656 RLTIXGXACAARJT-SNVBAGLBSA-N 222.288 1.887 0 40 BDAB O=C(NC1=NCCS1)[C@H]1C[C@H]2CC[C@@H]1C2 4155861 HTYLXNMMALQHHI-YIZRAAEISA-N 224.329 1.642 0 40 BDAB Cc1cccc(-n2nc(C)c(CC(=O)O)c2O)c1 6678576 SJNYDJCKGXFGKU-UHFFFAOYSA-N 246.266 1.822 0 40 BDAB O=C(O)c1ccc(F)c(-n2cccn2)c1 6679771 GYWPRLUVEXQBRL-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)NCc1ccccc1 4784812 UQLRSEKVPWFODW-SNVBAGLBSA-N 235.283 1.804 0 40 BDAB Cc1nc(N)c2c(C)c(C(=O)O)sc2n1 9220751 NUNLMHVODYNYSB-UHFFFAOYSA-N 223.257 1.589 0 40 BDAB in-vitro CCCCCNS(=O)(=O)c1c(C)noc1C 7307973 IXSVHKQZASIITE-UHFFFAOYSA-N 246.332 1.760 0 40 BDAB O=C(NC1CC1)[C@H]1Cc2ccccc2O1 7953059 INJJPMVTXQLBKF-LLVKDONJSA-N 203.241 1.269 0 40 BDAB COc1ccc(CNc2nc(=O)c(C)n[nH]2)cc1 7996449 PAPMKEWCNHTNJN-UHFFFAOYSA-N 246.270 1.094 0 40 BDAB COc1cccc([C@@H](O)CN2CCOCC2)c1 19784989 SDMCOOPVBFDCIB-ZDUSSCGKSA-N 237.299 1.061 0 40 BDAB O=C(O)CNCc1ccc(Br)cc1 19787684 XZAVLWRLWHNWFP-UHFFFAOYSA-N 244.088 1.623 0 40 BDAB CCOCC(=O)N[C@@H]1C[C@H](OCC)C12CCC2 76022192 DHIZYXMGHOXKIR-MNOVXSKESA-N 241.331 1.487 0 40 BDAB CC1(C)CCN(C(=O)C(=O)Nc2cccnc2)C1 76647715 FGCIGIWMOZCKOA-UHFFFAOYSA-N 247.298 1.279 0 40 BDAB C[C@H](CN)CC(=O)NCc1cccc(F)c1 87983136 HTOUFSVRZRUOOQ-VIFPVBQESA-N 224.279 1.427 0 40 BDAB Cc1cc(C(=O)N[C@@H]2CC=CCC2)no1 98012512 UCXJTMQFLGELKG-SECBINFHSA-N 206.245 1.822 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(-n2cncn2)cc1 29199758 KDLRAHKVIGZFDP-BXKDBHETSA-N 242.282 1.862 0 40 BDAB Nc1ccc(F)c(NC(=O)C2CCOCC2)c1 36278015 YIAIOODMRVTBOG-UHFFFAOYSA-N 238.262 1.773 0 40 BDAB CN[C@@H](C(=O)O)c1ccc(F)cc1F 37181001 ITTLCXKIZYAWOY-MRVPVSSYSA-N 201.172 1.310 0 40 BDAB biogenic,in-vitro CN1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 39348982 TWPUPYDZIUZHII-ZIAGYGMSSA-N 216.328 1.680 0 40 BDAB NC1CCC(C(=O)NCc2ccccc2)CC1 37622792 RDCPELVGPMKZFN-UHFFFAOYSA-N 232.327 1.820 0 40 BDAB O=C1NCCC[C@@H]1Cc1ccc(F)cc1 38476073 YZHUFKNGGSTLGQ-SNVBAGLBSA-N 207.248 1.894 0 40 BDAB COc1ccc(S(=O)(=O)NCl)cc1 76495044 HXLXAVXSHIUKCH-UHFFFAOYSA-N 221.665 1.127 0 40 BDAB O=C1CNc2cc(F)c(Br)cc2N1 34118104 RSGUPAALYBFJHH-UHFFFAOYSA-N 245.051 1.952 0 40 BDAB CC(=O)N1CCC[C@H]1c1cnc(N)cc1C 72218493 DXRXYSDAQZTIDJ-NSHDSACASA-N 219.288 1.656 0 40 BDAB NC(=O)c1coc(NC(=O)c2ccsc2)n1 70638710 LRBZJDHNUAIHAC-UHFFFAOYSA-N 237.240 1.087 0 40 BDAB CC(C)[C@H]([C@H](CN)CO)N1CCCCC1 72210600 HLBGNVNRZIRRAK-VXGBXAGGSA-N 214.353 1.064 0 40 BDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O 72208919 VIKWWQXKCQEMIB-RKDXNWHRSA-N 217.309 1.917 0 40 BDAB CC(C)N(CCO)C[C@@H]1CCCN(C)C1 79406059 IAWBPFTVCDODPO-GFCCVEGCSA-N 214.353 1.031 0 40 BDAB NCCCc1ccc(O)c2ncccc12 71453880 OLPRAVUOLNBQRA-UHFFFAOYSA-N 202.257 1.832 0 40 BDAB CCc1nc2cc(Cl)c(C(N)=O)cc2[nH]1 225728819 RHSGNESOGXWMLJ-UHFFFAOYSA-N 223.663 1.878 0 40 BDAB Cc1noc(C)c1C(=O)Nc1cnns1 195574290 PBANYAARANDYAR-UHFFFAOYSA-N 224.245 1.395 0 40 BDAB CC(C)c1cc(C=O)c2cnn(C)c2n1 225813790 SUXLODYDOZTLLM-UHFFFAOYSA-N 203.245 1.904 0 40 BDAB C/C=C/C=C/COC(=O)c1ccnn1C 195577872 QINCSHWKOPOXBS-VNKDHWASSA-N 206.245 1.709 0 40 BDAB CCOCC(=O)Oc1ccccc1OC 49588073 NYEFCSQTYJDPBY-UHFFFAOYSA-N 210.229 1.637 0 40 BDAB Cc1nc(-n2ccnc2)sc1C(=O)O 44918557 GJUVOGHFQDCUSZ-UHFFFAOYSA-N 209.230 1.335 0 40 BDAB Cn1cc(NC(=O)CC(C)(C)C)ccc1=O 48746242 HOLFENORCSXYPF-UHFFFAOYSA-N 222.288 1.760 0 40 BDAB O=C([C@@H]1C[C@H]1c1ccsc1)N1CC[C@@H](O)C1 528742029 QRULDRXJFUDVTN-OUAUKWLOSA-N 237.324 1.445 0 40 BDAB COC(=O)c1cccc(F)c1C(=O)OC 95830523 CHGPELMANYOUNH-UHFFFAOYSA-N 212.176 1.399 0 40 BDAB C[C@@]1(CN)CCCN1Cc1ccccc1 95868154 CXOCJFUGPZTFSC-ZDUSSCGKSA-N 204.317 2.000 0 40 BDAB COc1c(C)cccc1CNCCCCO 95094820 TXRSXRXJPXFJIY-UHFFFAOYSA-N 223.316 1.866 0 40 BDAB CCC[C@@H](N)CN(C)CCc1c(C)noc1C 96523976 UFFPDDBJNKNAMW-GFCCVEGCSA-N 239.363 1.893 0 40 BDAB CN1C(=O)[C@]2(C[C@H]2C(=O)O)c2ccccc21 96243409 FNYFZXAOUMHOLE-QPUJVOFHSA-N 217.224 1.005 0 40 BDAB Cc1ccc(-c2n[nH]cc2S(C)(=O)=O)cc1 95097881 WWXPGNWMBQUEEG-UHFFFAOYSA-N 236.296 1.789 0 40 BDAB CCCC(=O)N[C@](C)(C(=O)OCC)C(C)C 96412229 BGWRZPBKHVNDKD-LBPRGKRZSA-N 229.320 1.881 0 40 BDAB CC(C)(C)[C@@H]1OCCC[C@H]1CNS(C)(=O)=O 98010534 XEXUHZUBOOJHBY-VHSXEESVSA-N 249.376 1.377 0 40 BDAB FC(F)(F)c1[nH]nc2c1CC[C@@H]1CNC[C@@H]21 257257627 KQLVWBMMYFWVPI-IYSWYEEDSA-N 231.221 1.678 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CSC1 256049649 ATTBDKWCMAMRMP-ZETCQYMHSA-N 247.316 1.327 0 40 BDAB O=C(CC1CC1)N1CCC[C@@H](Cc2ccn[nH]2)C1 257340827 ZHQRDNQQYAHFKX-LBPRGKRZSA-N 247.342 1.991 0 40 BDAB COCCNCc1cn(C)nc1C(F)(F)F 256050073 CNEGPUCHLBKKAY-UHFFFAOYSA-N 237.225 1.175 0 40 BDAB COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1 98088777 YGSRMXVYSVSFBR-WCBMZHEXSA-N 239.246 1.108 0 40 BDAB CCOc1ccccc1[C@H]1CNC[C@@H]1CO 396971375 KDXIMIHSZYAWDX-PWSUYJOCSA-N 221.300 1.381 0 40 BDAB CCn1nccc1C(=O)NC1CCCCC1 28575428 AWQDROATZRQICD-UHFFFAOYSA-N 221.304 1.966 0 40 BDAB C[C@H](C(=O)NC1CC1)N(C)Cc1ccco1 58214748 RIACAZMVWPERID-SECBINFHSA-N 222.288 1.379 0 40 BDAB Cc1cnc(C(=O)N2CCC[C@@H](CF)C2)cn1 881591517 RRULFBQHUDWTBJ-JTQLQIEISA-N 237.278 1.607 0 40 BDAB O=C(NCCOc1ccccc1)c1ccccn1 16009505 RAURHEWOXBTCLT-UHFFFAOYSA-N 242.278 1.890 0 40 BDAB C[C@@H](O)[C@@H]1CCCN(Cc2csnn2)C1 97162226 IRLMPMTZKCAGBG-RKDXNWHRSA-N 227.333 1.131 0 40 BDAB Cc1nsc(N2C[C@H]3CCC[C@]3(CO)C2)n1 1888844328 GZXRWKMOTQIBSV-MWLCHTKSSA-N 239.344 1.445 0 40 BDAB C/C=C\[C@H](C)C1(CC)C(=O)NC(=S)NC1=O 12417027 BSECGQHCZYTZFU-NGAMADIESA-N 240.328 1.126 0 40 BDAB CO[C@@H]1[C@H](O)c2ccccc2N1C(C)=O 5602198 QBCUORKCMRFDHT-GHMZBOCLSA-N 207.229 1.059 0 40 BDAB COC(=O)/C=C\c1ccc(OC(C)=O)cc1 5825073 IVNWLXAJTPUMJK-YVMONPNESA-N 220.224 1.798 0 40 BDAB O=C(O)[C@@H]1CC[C@H](Cc2ccccc2)CN1 12648272 SPDWIZCKQWRDTR-NEPJUHHUSA-N 219.284 1.682 0 40 BDAB N=C1NC(=S)N[C@@H](c2c[nH]c3ccccc23)N1 13579227 VZALEWJNMKUIDQ-VIFPVBQESA-N 245.311 1.169 0 40 BDAB O=C(Cn1ccccc1=O)NCc1ccccc1 4602213 ILKSJJDCQVGICQ-UHFFFAOYSA-N 242.278 1.165 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CC(n2nccn2)C1 1849492713 IXNVUWITBSEXCJ-SNVBAGLBSA-N 232.287 1.018 0 40 BDAB Cn1ccc(Br)c(Cl)c1=O 1857775457 ODBWZJPDBZIYDM-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB Cc1ccncc1Nc1nccn(C)c1=O 1565521912 GRZYRNOZVRXPPN-UHFFFAOYSA-N 216.244 1.227 0 40 BDAB Cc1csc(O[C@@H]2COC[C@@H]2N(C)C)n1 585652498 OGLGFHXXOYFAJE-DTWKUNHWSA-N 228.317 1.159 0 40 BDAB Cn1c2[n+](c3ccccc3c1=O)Cc1ccccc1-2 225105 GQJPOQVLNQVDDL-UHFFFAOYSA-N 249.293 1.855 0 40 BDAB biogenic NC(=O)CSc1nncc(-c2ccccc2)n1 20120571 FIWGJYFWHHNVAV-UHFFFAOYSA-N 246.295 1.116 0 40 BDAB Nc1cccc(C(=O)OC2CSC2)c1 97420 QRODHUNMWQDESK-UHFFFAOYSA-N 209.270 1.541 0 40 BDAB COC(=O)Cc1cc(COC(C)=O)ccc1C 1566538 FLXIONIVYXRSQW-UHFFFAOYSA-N 236.267 1.774 0 40 BDAB CCCCCCn1c(=O)cc2n(c1=O)CCC2 1614190 ZUFPAYFQYTXNQE-UHFFFAOYSA-N 236.315 1.537 0 40 BDAB CCCC(NC(=O)OCC)NC(=O)OCC 1686518 TUTUDPOWQKXQHC-UHFFFAOYSA-N 232.280 1.605 0 40 BDAB CCn1ccc(C(=O)Oc2ccc(C=O)cc2)n1 2558345 RDDZQWWVJYZVBA-UHFFFAOYSA-N 244.250 1.935 0 40 BDAB CC1=NN(c2ccc(C(=O)O)cc2)C(=O)CC1 4231708 FIRIFVVVVQIBLD-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB COc1ccc(OC)c(NS(C)(=O)=O)c1 304574 KHSIMUUBXRZIOX-UHFFFAOYSA-N 231.273 1.075 0 40 BDAB CC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 2640283 ZTAUEPZRKPEAKC-UHFFFAOYSA-N 239.296 1.330 0 40 BDAB CN(C)CC(=O)Nc1ccc(N)cc1Cl 8732422 HGOZHNFXVDBFMC-UHFFFAOYSA-N 227.695 1.422 0 40 BDAB O=C(NC1CC1)C1[C@H]2[C@@H]3C4CC5[C@H]3[C@H]5[C@@H]4[C@@H]12 100586351 XUHHGPGOEJXCPW-VVXZLAJQSA-N 215.296 1.269 0 40 BDAB Cc1nc(COc2nc(C(C)(C)C)no2)no1 69774860 QIULJPZPDNFQFT-UHFFFAOYSA-N 238.247 1.638 0 40 BDAB COCCN(CCC(=O)OC)CC(C)C 42250629 XECYMLKWBKNWKY-UHFFFAOYSA-N 217.309 1.154 0 40 BDAB C[C@@H]1CCCCN1C(=O)C[C@H]1CCCNC1 54290439 SBZHKAOVUMLDKW-VXGBXAGGSA-N 224.348 1.777 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@@H]1CCCO1 804611 XXGRFNKOCWEKIM-JTQLQIEISA-N 209.220 1.943 0 40 BDAB Cn1ccc(-c2cccs2)n/c1=N/C#N 12338558 GUEZJHDMDYXWGT-BENRWUELSA-N 216.269 1.530 0 40 BDAB NC(=O)[C@@H]1CCCN(C/C=C/c2ccccc2)C1 23282264 IZEQJMSGSKGCFF-YOIVXCQUSA-N 244.338 1.897 0 40 BDAB COC(=O)C[C@@H]1CN([C@H]2C=CCCC2)CCO1 83884676 WOKDJWIFJQSRFL-NWDGAFQWSA-N 239.315 1.359 0 40 BDAB Oc1ncc(Cl)c(Br)n1 26441079 CRPVAGQSRXNVBQ-UHFFFAOYSA-N 209.430 1.598 0 40 BDAB CC1=C(C)/C(=C\c2ccccn2)NC1=O 104243498 GEBIPPYPFNJRFL-YRNVUSSQSA-N 200.241 1.889 0 40 BDAB CC(C)[C@@H](C(=O)Nc1cccnc1)N(C)C 106424692 FSUSGZALVGSPOD-NSHDSACASA-N 221.304 1.606 0 40 BDAB COC(=O)[C@H]1O[C@]1(C)c1ccc(C)cc1 1733596 ADQSGWWTCUWLGD-ZYHUDNBSSA-N 206.241 1.782 0 40 BDAB NC(=O)c1cnn(-c2ccc(Cl)cc2)c1N 1718428 ZTWCNFGTSPQNPG-UHFFFAOYSA-N 236.662 1.207 0 40 BDAB NC(=O)c1cnn(-c2ccccc2Cl)c1N 57469813 VJSAMKWNCJAHFY-UHFFFAOYSA-N 236.662 1.207 0 40 BDAB N[C@H](CCO)c1ccccc1Br 44396329 AVWNPPJNIPXJIZ-SECBINFHSA-N 230.105 1.831 0 40 BDAB in-vitro CCn1cc(C(=O)Nc2nc(C)cc(C)n2)cn1 27938489 KJFORHHIDWRONA-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB CC(=O)N1CCC(c2nnc(C)o2)CC1 62140185 DSFVJTRQVTVNGH-UHFFFAOYSA-N 209.249 1.104 0 40 BDAB COCCNC(=O)c1cccc(CSC)c1 48331831 GMLWXUPXLHHRLD-UHFFFAOYSA-N 239.340 1.926 0 40 BDAB Cc1c(NC(=S)NC2CC2)cnn1C 13330645 OHUZHAHCNOMDBO-UHFFFAOYSA-N 210.306 1.177 0 40 BDAB CCCCC(=O)N1CCC(C(=O)OCC)CC1 6593772 NZFSACIKCIBUFZ-UHFFFAOYSA-N 241.331 1.978 0 40 BDAB COc1ccccc1CO[C@H]1CCCNC1 14631580 SBSYXEBFPMSEJI-LBPRGKRZSA-N 221.300 1.964 0 40 BDAB in-vitro COC(=O)c1c(C)n(O)c2ccc(C)cc2c1=O 8306574 YGGMCAKYVFYCIE-UHFFFAOYSA-N 247.250 1.642 0 40 BDAB Cc1ccoc1C(=O)N1CCC[C@@H](C)[C@@H]1CN 70175883 FCOSDWYCFIZSTA-KOLCDFICSA-N 236.315 1.787 0 40 BDAB CCC(=O)c1ccc(OS(C)(=O)=O)cc1 28051532 QDHHEDKKSBTZSR-UHFFFAOYSA-N 228.269 1.618 0 40 BDAB N[C@H](Cc1ccccc1)[C@@H](O)C(F)F 95347350 PTEMBSJXQINEPT-RKDXNWHRSA-N 201.216 1.182 0 40 BDAB in-vitro CC[C@](C)(NC(=O)C=C(C)C)C(=O)OC 95393354 TWNRNAZZFXYJFZ-NSHDSACASA-N 213.277 1.411 0 40 BDAB c1cc2ncc(-c3nnn[nH]3)cc2s1 88040281 INVLXXCBKBJRPF-UHFFFAOYSA-N 203.230 1.476 0 40 BDAB Nc1ccc(Br)c(C(=O)O)c1F 75926040 TUBIQSWDMJFTST-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB CNCC1(F)CN(C(=O)OC(C)(C)C)C1 95743460 OKKSSXCNTJURBZ-UHFFFAOYSA-N 218.272 1.165 0 40 BDAB CC(C)N(CCNC(=O)NC1CC1)C1CC1 75127171 MCQVAVYXHCBEIO-UHFFFAOYSA-N 225.336 1.321 0 40 BDAB CN1C(=O)[C@@H](CCN)Cc2ccccc21 64874332 SDUARYUMOUSEAK-JTQLQIEISA-N 204.273 1.171 0 40 BDAB CC12CC(C(=O)O)(C1)C1(CCOCC1)O2 1535644951 DOLSPQMXWFMXDP-UHFFFAOYSA-N 212.245 1.189 0 40 BDAB O=C(Nc1ccc2cncn2c1)[C@@H]1CCCCO1 1558590662 VSSJBRMALVKCKA-LBPRGKRZSA-N 245.282 1.842 0 40 BDAB COc1ccc(CNC2CCNCC2)cc1 38040534 OHPWZUVJXHLOOP-UHFFFAOYSA-N 220.316 1.537 0 40 BDAB CC[C@@](C)(NC[C@@H](C)CC(C)C)C(N)=O 253393561 KIXNSBCWNURZJD-CMPLNLGQSA-N 214.353 1.912 0 40 BDAB COC(=O)c1cc(OC)c2c(c1)OCC2 218820508 JVBNESYWZGQSCJ-UHFFFAOYSA-N 208.213 1.417 0 40 BDAB CC(C)N(CC(=O)O)[C@H](C)c1cnccn1 79435974 KZAKNMSMCUNMKY-SECBINFHSA-N 223.276 1.333 0 40 BDAB Cc1cc(C)n(C(=O)C(=O)n2nc(C)cc2C)n1 33432567 CVWJCBPLOYHPKX-UHFFFAOYSA-N 246.270 1.294 0 40 BDAB CCOC(=O)C(F)(F)[S@](=O)C(C)C 217578488 NVCRSLZNFSNTBH-CYBMUJFWSA-N 214.233 1.299 0 40 BDAB Cc1cc(=O)oc2nc(N3CCOCC3)ccc12 31334469 UGHFUCYBDDPFJX-UHFFFAOYSA-N 246.266 1.333 0 40 BDAB CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cccnc1 70272164 DZKXRNBWFJVITH-GXSJLCMTSA-N 234.255 1.076 0 40 BDAB CCN(C)C(=O)c1cccc([C@H]2CCNC2)c1 49582237 ZAVRZWQGRZAOAF-ZDUSSCGKSA-N 232.327 1.855 0 40 BDAB COCCNCCOc1cccc(F)c1 41226885 RSYSKPVIXCGTAD-UHFFFAOYSA-N 213.252 1.441 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2ccc(O)cc2)O1 85394069 YZRQQBXAPXZQQR-WPRPVWTQSA-N 222.196 1.081 0 40 BDAB CC(C)N1CC[C@@H](NC(=O)Nc2ccccn2)C1 49283699 GGHOBJNGMLKCCC-LLVKDONJSA-N 248.330 1.686 0 40 BDAB C1CC(c2noc([C@H]3CCCNC3)n2)C1 83120096 LAQFVWYALJVRDX-VIFPVBQESA-N 207.277 1.804 0 40 BDAB O=C(O)Cc1ccncc1C(F)(F)F 82929123 VBFCIRDKDXVZCA-UHFFFAOYSA-N 205.135 1.728 0 40 BDAB CSc1cccc(NC(=O)c2cc(N)n[nH]2)c1 80634790 ZXRQCXVGWATFAM-UHFFFAOYSA-N 248.311 1.966 0 40 BDAB CCCCOC(=O)[C@@](C)(O)C(=O)CCC 83406694 CNSKPKFRZWONQZ-NSHDSACASA-N 216.277 1.450 0 40 BDAB Cc1ccc(N2CCC(N(C)C)CC2)nc1 221021215 QSPPKKJRLOMWGI-UHFFFAOYSA-N 219.332 1.920 0 40 BDAB CC(C)NC(=O)c1ccc(NC(N)=S)cc1 85389754 DJXKAQPFLSOENG-UHFFFAOYSA-N 237.328 1.480 0 40 BDAB CN1CCC[C@@H]1C(=O)N(C)[C@@H]1CCSC1 335746853 UKRGFEGURSDRFS-NXEZZACHSA-N 228.361 1.045 0 40 BDAB CCOC(=O)c1ccccc1OCC(=O)O 196738391 VAEKCPRSZUHYCO-UHFFFAOYSA-N 224.212 1.327 0 40 BDAB NC1(c2ccccc2Cl)CCNCC1 90494811 CLJKDNJPPDVEOJ-UHFFFAOYSA-N 210.708 1.877 0 40 BDAB COC(=O)c1cc(Cl)c(C(=O)OC)cn1 95763409 KSVZJSRVRPYAIE-UHFFFAOYSA-N 229.619 1.308 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@@H]1CN2 91305089 VERHYGQTHIOMQC-HLTSFMKQSA-N 212.293 1.262 0 40 BDAB CCN1CCN(c2cc(Cl)ncn2)[C@H](C)C1 98213703 ALFIOFMDQPZFPD-SECBINFHSA-N 240.738 1.660 0 40 BDAB CCN(CC)CCCN1CCO[C@H](C)[C@H]1C 248954672 BJXFTPPTFODYIE-CHWSQXEVSA-N 228.380 1.828 0 40 BDAB CCCn1cc(NCc2cnn(C)c2)c(C)n1 256052738 OLRIYKFXOLBHNC-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CCCn1cc(CNCc2ccn(CC)n2)cn1 256051288 INTZKFCPYUPGBS-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB Cc1c[nH]c([C@@H]2CN(c3ncccn3)CCO2)n1 257213706 CITHTWXFRRDDGT-JTQLQIEISA-N 245.286 1.086 0 40 BDAB CN(C)CC1CN(C(=O)[C@@H]2CCC(C)(C)C2)C1 615506474 YFGXWTPTKSSYMN-GFCCVEGCSA-N 238.375 1.833 0 40 BDAB Cc1cnc(NCc2cnn3c2CCCC3)nc1 1120964079 RUKWGZMPFNEKKB-UHFFFAOYSA-N 243.314 1.930 0 40 BDAB C[C@@](O)(CNC(=O)c1ccco1)C1CC1 62021552 MBKQTCWLOOYXSH-LLVKDONJSA-N 209.245 1.170 0 40 BDAB CCN1CCN(c2nc(C)cs2)CC1 65591158 XTSITRCWBKTKFD-UHFFFAOYSA-N 211.334 1.593 0 40 BDAB O=C1CC([C@@H]2NCCc3cc(O)ccc32)C1 83659828 OYPDKKRNMDQQAY-ZDUSSCGKSA-N 217.268 1.558 0 40 BDAB CN[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C 73654545 NJBGCEIHJGURNN-ZJUUUORDSA-N 228.336 1.851 0 40 BDAB O=C(Nc1ccncc1)[C@H]1CCc2[nH]cnc2C1 225509967 DMDGZWSZFZNCRL-VIFPVBQESA-N 242.282 1.548 0 40 BDAB CCOC(=O)CCCC(F)(F)C(=O)OCC 220730482 BCAZPZIWHSVWKB-UHFFFAOYSA-N 238.230 1.918 0 40 BDAB Clc1cnc(N2CC(Cn3ccnc3)C2)nc1 1889084245 UOKYEHHHXMJIGA-UHFFFAOYSA-N 249.705 1.463 0 40 BDAB Cc1cc(N)nc2cc(Br)nn12 1548918861 LFCGICXULJHAGQ-UHFFFAOYSA-N 227.065 1.382 0 40 BDAB c1ccc(CCNc2ncnc3[nH]cnc23)nc1 5162954 JUKIFJXSVAZTLD-UHFFFAOYSA-N 240.270 1.403 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccc(Cl)s1 16185268 DESAHEABCMZEPV-HYXAFXHYSA-N 244.728 1.747 0 40 BDAB CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@H]12 169795915 HIVYPZWBGZBBND-KNAIDSKVSA-N 230.263 1.290 0 40 BDAB CCCNC(=O)[C@@H](C)Sc1nnc(N)s1 12946611 WCFSBWWIKJFALS-RXMQYKEDSA-N 246.361 1.127 0 40 BDAB CC(C)(C)NC(=O)O[C@H]1CCC[C@H](O)C1 498045787 YIMDDFYJOMXDQQ-IUCAKERBSA-N 215.293 1.815 0 40 BDAB COC(=O)CCCC(=O)N1Cc2cccnc2C1 549846021 CTDIKHNVHIENRI-UHFFFAOYSA-N 248.282 1.267 0 40 BDAB C[C@H](Cn1cccn1)NCc1cscn1 40436102 WCKDLFOIULZADS-SECBINFHSA-N 222.317 1.518 0 40 BDAB COC[C@H](C)NC(=O)CCc1c(C)noc1C 40460877 GSIKACAKKMWSKH-QMMMGPOBSA-N 240.303 1.375 0 40 BDAB COCC(=O)NCCSc1ccccc1 40465466 ZXVIIUHIKRIKGH-UHFFFAOYSA-N 225.313 1.541 0 40 BDAB CCn1c(N2CCNCC2)nc2ccccc21 7945 LQERTCSWJVMEIY-UHFFFAOYSA-N 230.315 1.466 0 40 BDAB COC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 265602 XPJCPQOVGUMVLU-VHSXEESVSA-N 248.282 1.034 0 40 BDAB CCCn1nccc1NC(=O)c1ccccn1 31770672 IRPTVHFEVLTQRW-UHFFFAOYSA-N 230.271 1.940 0 40 BDAB N/N=c1\cc[nH]c2ccc(C(F)(F)F)cc12 2583868 UQTCZKQPNYYCTL-UHFFFAOYSA-N 227.189 1.961 0 40 BDAB Cc1cc(N2CCCNCC2)nc(Cl)n1 3716230 LIVQRUCMEAVRGP-UHFFFAOYSA-N 226.711 1.238 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2)O1 345570 LRMTVZBRYDTDCU-SCZZXKLOSA-N 206.197 1.375 0 40 BDAB CCCc1nnc2sc(NC(=O)CC)nn12 6818166 QZJSGWSTJWNHKY-UHFFFAOYSA-N 239.304 1.487 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)c2cccnc2)C1 11891416 UBUKOZDYHYWYOU-JTQLQIEISA-N 234.255 1.018 0 40 BDAB CCC[C@H](N)C(=O)Nc1ccc(N(C)C)nc1 37020107 RWYULDFLRRZZGI-JTQLQIEISA-N 236.319 1.214 0 40 BDAB CCNC(=O)c1ccc(CNC(C)=O)cc1 32736140 IFQBOYRODGXITI-UHFFFAOYSA-N 220.272 1.072 0 40 BDAB CSCC(=O)NCc1ccc(C)cc1 32981936 AUOABOZIZHSILV-UHFFFAOYSA-N 209.314 1.974 0 40 BDAB Cn1cc(C(=O)O)c(-c2cccs2)n1 11920531 KPLDVDPCEHHBII-UHFFFAOYSA-N 208.242 1.847 0 40 BDAB in-vitro CC(C)[C@H]1NC(=O)N(C)[C@H](O)C1(C)C 517380 XXMQVDBTPIXIBY-HTQZYQBOSA-N 200.282 1.011 0 40 BDAB biogenic Cc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1 540929 VNMHKGDEXLJPNL-QMMMGPOBSA-N 222.244 1.590 0 40 BDAB biogenic O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CCC[C@H]2C1 89765045 GMKXRMGUZHDMMQ-PHIMTYICSA-N 232.283 1.247 0 40 BDAB COC1=N[C@@](OC)(c2ccccc2)C(C)(C)N1[O] 104447270 MBFNKQINOIUXMB-CYBMUJFWSA-N 249.290 1.928 0 40 BDAB CCNCC(=O)N(C)c1ccc(C)cc1 50008783 GROLWHFHMUXXTJ-UHFFFAOYSA-N 206.289 1.567 0 40 BDAB O=C(Nc1nnc(-c2ccccn2)[nH]1)C1CC1 47343304 CAFLIJYVBVEYAT-UHFFFAOYSA-N 229.243 1.215 0 40 BDAB Cc1ccsc1CNC(=O)c1cnn(C)c1 25718760 HOLKLASAEJQYHK-UHFFFAOYSA-N 235.312 1.720 0 40 BDAB CSc1nc(C)cc(N2CCOCC2)n1 35655290 UQQKPDWZXPWKDT-UHFFFAOYSA-N 225.317 1.344 0 40 BDAB COC(=O)c1nnc2c(Cl)cccn12 36379672 MBKKPCXIZBJLNO-UHFFFAOYSA-N 211.608 1.169 0 40 BDAB in-vitro NCCCCCCNC(=O)C(F)(F)F 2381476 QHXNVWBGJVVEOF-UHFFFAOYSA-N 212.215 1.184 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)c2ccc(O)nn2)[C@@H]1C 48311446 QLAKIFDPCQIBOI-BBBLOLIVSA-N 249.314 1.737 0 40 BDAB CN(C)c1ccc(CN2CCCC[C@H](N)C2)cn1 82170618 DOBGZWMGKUVKNA-ZDUSSCGKSA-N 248.374 1.461 0 40 BDAB COC(=O)[C@@H](N)c1ccc(Cl)c(F)c1 49808679 YULZAFXHGRLNKD-QMMMGPOBSA-N 217.627 1.652 0 40 BDAB biogenic,in-vitro CN1c2ccccc2N(C)c2c1c(=O)c2=O 4336857 JDSTULKHJSTULW-UHFFFAOYSA-N 214.224 1.132 0 40 BDAB O=C1CC/[N+](=C\c2ccc(Cl)c(Cl)c2)N1 5248668 LMPZWYJEHZUASK-MKMNVTDBSA-O 244.101 1.860 0 40 BDAB CCOCCN1CCN(CCCOC)C[C@@H]1C 69706658 MUHKUARUBBXCCQ-ZDUSSCGKSA-N 244.379 1.066 0 40 BDAB C[C@H]1C[C@H](O)c2ccsc2S1(=O)=O 5752130 NFUQUGUUAUVBMO-FSPLSTOPSA-N 218.299 1.347 0 40 BDAB CCCS(=O)(=O)c1ccc(C(=O)O)cc1 5836800 YQQVAQOZIVPLQU-UHFFFAOYSA-N 228.269 1.569 0 40 BDAB in-vitro O=C(O)[C@@H]1O[C@@H]1c1cccc(Br)c1 67801487 SHWHXBLSGCUWEC-HTQZYQBOSA-N 243.056 1.974 0 40 BDAB NC(=O)N1CCCCC[C@H]1C1CCNCC1 68589795 RAGFXEIFAQWQTI-NSHDSACASA-N 225.336 1.309 0 40 BDAB O=C1NC(=O)/C(=C/c2ccncc2)S1 9013237 SNBCHQYHZKXQQY-ALCCZGGFSA-N 206.226 1.406 0 40 BDAB CCc1nc(C2(N)CCCC2)[nH]c(=O)c1C 71373267 IPVLEIJEJVXAQR-UHFFFAOYSA-N 221.304 1.369 0 40 BDAB O=C1OC[C@@H]2[C@@H](NCc3ccccc3)CCCN12 306668141 JXMGZQLHAJPGBK-QWHCGFSZSA-N 246.310 1.759 0 40 BDAB Cc1ccc(OCC(=O)N2CCC[C@@H](N)C2)cc1 84573615 LWDFKLVPENHAMR-GFCCVEGCSA-N 248.326 1.324 0 40 BDAB CCCc1cc(CN2CCNCC2)on1 22763278 VJHDVHKTBYPOLS-UHFFFAOYSA-N 209.293 1.032 0 40 BDAB C[C@@H](CC(=O)N1CCNCC1)CC(C)(C)C 36889229 YMNUGOCPVHQQNK-NSHDSACASA-N 226.364 1.881 0 40 BDAB Cc1nccc(N2CC[C@@H](c3n[nH]cc3C)C2)n1 72381913 PLUGCRSZMRJHQI-LLVKDONJSA-N 243.314 1.810 0 40 BDAB CC(=O)NCC(=O)Nc1cccc2c1CCCC2 32907528 CPOMCIKGWMJSBS-UHFFFAOYSA-N 246.310 1.640 0 40 BDAB Nc1cccc(CS(=O)(=O)N2CCCC2)c1 37052824 HBBLKUXNUYVLSH-UHFFFAOYSA-N 240.328 1.194 0 40 BDAB O=C(O)[C@H]1[C@H]2CC3CC2[C@@H](C3)[C@H]1C(=O)O 31961003 UFELTJJAMDGRLE-PTWRQJBVSA-N 210.229 1.064 0 40 BDAB CNCc1cc2cccc3c2n(c1=O)[C@@H](C)C3 36644001 IXAGTAMVYLXFDV-VIFPVBQESA-N 228.295 1.838 0 40 BDAB N[C@H](C/C=C\c1ccccc1)CC(=O)O 71613441 BYMYELCZQGMMKN-MEQVVJDKSA-N 205.257 1.892 0 40 BDAB C[C@@H]1CN(C(=O)Cc2cccs2)CCO1 36076052 OLTOBDLZQYVEMF-SECBINFHSA-N 225.313 1.538 0 40 BDAB CN1CCC[C@@H]1c1ccc(N2CCNCC2)nc1 72216267 UJMFGEGRNLZGBF-CYBMUJFWSA-N 246.358 1.258 0 40 BDAB C[C@H](CC(=O)N1CCC[C@H](CN)C1)n1cccc1 521202880 UUAISPINBZICAM-CHWSQXEVSA-N 249.358 1.637 0 40 BDAB CC(C)c1ncc(C(=O)O)c(N2CCCC2)n1 49469007 WQHFFIMHUPDAFC-UHFFFAOYSA-N 235.287 1.898 0 40 BDAB O=C(NCC1(O)CCC1)[C@H]1CC1(Cl)Cl 73878250 GSQZWDBYAAZFDS-ZCFIWIBFSA-N 238.114 1.211 0 40 BDAB CC(C)n1nc(C(=O)O)c2cccnc21 82822381 SNBPDDJBKQGRSS-UHFFFAOYSA-N 205.217 1.710 0 40 BDAB COC(=O)CCSC[C@H]1CCCNC1 43471759 JGEHQCSVJDCDGA-VIFPVBQESA-N 217.334 1.282 0 40 BDAB O=C1NCCc2[nH]c(Br)cc21 84303983 AVBFQTFAVOBREP-UHFFFAOYSA-N 215.050 1.063 0 40 BDAB CO[C@H](Cc1c(C)cccc1C)C(=O)O 225032387 NRNMVRLXNJQBTC-LLVKDONJSA-N 208.257 1.946 0 40 BDAB CC1CCN(c2nc(N)nc(Cl)n2)CC1 42783601 BEZNVXHCJYFSGQ-UHFFFAOYSA-N 227.699 1.344 0 40 BDAB Nc1ccc(CC(=O)O)c(OC(F)F)c1 228907144 FIHQIIBGIXJRSC-UHFFFAOYSA-N 217.171 1.497 0 40 BDAB CCn1c(=O)c(C(=O)O)nc2cc(C)c(C)cc21 45796223 DAAQJHZPQNEVAM-UHFFFAOYSA-N 246.266 1.731 0 40 BDAB [O-][n+]1cccc(-c2nc3ccccc3[nH]2)c1 46085439 OPSUGETWRGXCHV-UHFFFAOYSA-N 211.224 1.863 0 40 BDAB Nc1nn(-c2ccccc2F)nc1Cl 89261958 LYWNHMDWNQMBBJ-UHFFFAOYSA-N 212.615 1.642 0 40 BDAB CN(Cc1ccco1)c1ncnc2[nH]ncc12 41121142 PWOCDYXNTCVLCL-UHFFFAOYSA-N 229.243 1.582 0 40 BDAB Cc1c(N)cccc1N1CCCNC1=O 43323189 GQBDFWSSRWUMFB-UHFFFAOYSA-N 205.261 1.497 0 40 BDAB CCn1cc([C@H](C)NCC(F)F)cn1 47474227 LATUWYFDDKBVTQ-ZETCQYMHSA-N 203.236 1.819 0 40 BDAB Cn1cccc1[C@@H](O)c1ccc2c(c1)OCCO2 95728641 KDAABPZHOHZTTJ-AWEZNQCLSA-N 245.278 1.878 0 40 BDAB Cc1ccc([C@@H](N)c2n[nH]c(C)n2)cc1 95534069 ACBWLASJFWAAEI-SNVBAGLBSA-N 202.261 1.470 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1cccc(F)c1 96519420 ROLGSFNKIIJAEQ-KWQFWETISA-N 246.303 1.682 0 40 BDAB CC1CCN(c2cc(C(=O)O)cnn2)CC1 257197658 FWXSWTMLVJIRRB-UHFFFAOYSA-N 221.260 1.411 0 40 BDAB CSc1nn(CCCCCF)c(=O)[nH]1 252496723 PPXOWBMUBYXWLU-UHFFFAOYSA-N 219.285 1.433 0 40 BDAB CN(C)C(=O)CNC(=O)Nc1ccccc1F 12865010 OCBQOXKKUNAXSF-UHFFFAOYSA-N 239.250 1.035 0 40 BDAB COc1ccc(Cl)cc1-n1cnnc1 252499405 SACVVTVZSOACKB-UHFFFAOYSA-N 209.636 1.929 0 40 BDAB Fc1cccc(F)c1OCC1OCCO1 95733809 ZUMUSFJVLYHTDL-UHFFFAOYSA-N 216.183 1.717 0 40 BDAB CCOC(=O)c1csc(C2CNC2)n1 707885840 IOPVTSGWZXKXFJ-UHFFFAOYSA-N 212.274 1.007 0 40 BDAB Cc1ccn(C)c(=O)c1NCc1ccns1 902256267 GIYNGLUFYNRCHN-UHFFFAOYSA-N 235.312 1.762 0 40 BDAB CCN(C(=O)CN1CCCCCC1)C1CC1 41625751 JSAPFVUOOMJEPT-UHFFFAOYSA-N 224.348 1.873 0 40 BDAB CCCn1ncc(N)c1C(=O)NCc1ccco1 685936470 ZJUOPLFZFAYXQQ-UHFFFAOYSA-N 248.286 1.398 0 40 BDAB CC(C)OC(=O)c1ccnc(-n2cncn2)c1 48367479 YBGXRSRCXWAIPQ-UHFFFAOYSA-N 232.243 1.228 0 40 BDAB O=C(O)[C@@H](NCc1ccccc1)C1CCOCC1 52179022 ZTCZRLUDOAAOFK-ZDUSSCGKSA-N 249.310 1.656 0 40 BDAB CCN(CC)CCNC(=O)Cc1cccc(N)c1 52922190 JAJNYAPLCUKCJD-UHFFFAOYSA-N 249.358 1.269 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@H]1C[C@@H]1c1ccccc1 67502897 RZVBYDRFTUAYDM-WQAKAFBOSA-N 246.310 1.183 0 40 BDAB Cc1ccc(CC(=O)N2C[C@H]3COC[C@H]3C2)cc1 96054937 HRDKTIWCUHCLRR-OKILXGFUSA-N 245.322 1.642 0 40 BDAB C[C@@](O)(CNC(=O)[C@H]1CC=CCC1)C1CC1 75170315 VVSHNZCLNMWVED-GXFFZTMASA-N 223.316 1.620 0 40 BDAB CCn1nnnc1SCC(=O)c1ccccc1 420730 RYSSLAKXKYODSI-UHFFFAOYSA-N 248.311 1.668 0 40 BDAB CCOC(=O)c1sc(=N)[nH]c1C(F)F 498036783 YBPZZUUATQBVIZ-UHFFFAOYSA-N 222.216 1.670 0 40 BDAB CC(=O)N1CCC(c2ccccn2)CC1 19695404 FJGGHZWQAAEUAC-UHFFFAOYSA-N 204.273 1.808 0 40 BDAB CCOC(=O)c1ccnc(Cl)c1NC 168418139 FHLQZDOOYUASOL-UHFFFAOYSA-N 214.652 1.953 0 40 BDAB CC[C@@H](CO)NC[C@H](O)c1ccccc1 3314501 CWDXTXNOEHVFCU-RYUDHWBXSA-N 209.289 1.081 0 40 BDAB O=C1[C@H]2CCCN2C(=O)N1Cc1ccccc1F 32843117 HYRYDFXMOJVOHS-LLVKDONJSA-N 248.257 1.752 0 40 BDAB CC(=O)N1CCCN(Cc2cc(C)on2)CC1 44890666 VTTQNHDUHDRGEF-UHFFFAOYSA-N 237.303 1.037 0 40 BDAB Cc1cc2c(N3CC(C(=O)O)C3)ncnc2s1 71173517 NTBICWUFGAFDCS-UHFFFAOYSA-N 249.295 1.521 0 40 BDAB Cc1ccnc(O[C@@H]2Cc3ccccc3[C@@H]2N)n1 585651404 LRMGFZCRYIHJCJ-OLZOCXBDSA-N 241.294 1.789 0 40 BDAB CC(C)C[C@H]1NC(=O)N(Cc2cccnc2)C1=O 6909969 AWVMCMOVHULTHY-LLVKDONJSA-N 247.298 1.548 0 40 BDAB biogenic Cc1noc(CNc2ncnc(Cl)c2N)n1 38579977 MCFDTHNWKZNIMR-UHFFFAOYSA-N 240.654 1.016 0 40 BDAB CC(C)(C)c1nnc(CN2CCC[C@@H]2CO)o1 50116690 MSHQDNKCVDZAOU-SECBINFHSA-N 239.319 1.324 0 40 BDAB O=C(O)c1nn(-c2cccc(F)c2)cc1O 36721586 GNVISLUCVVHPCS-UHFFFAOYSA-N 222.175 1.415 0 40 BDAB in-vitro NC1(c2noc(C(F)(F)F)n2)CCCC1 36764927 ZDATVPLGZZSXRW-UHFFFAOYSA-N 221.182 1.816 0 40 BDAB CCOC(=O)[C@H](C)C(=O)NCc1ccccc1 2033517 AMKLEDVXGMBESG-SNVBAGLBSA-N 235.283 1.502 0 40 BDAB Cn1nc(-c2cnccn2)sc1=S 1101817 IQVTVKJNRJYUTA-UHFFFAOYSA-N 210.287 1.668 0 40 BDAB C[C@H](O)COC(=O)NCc1ccc(Cl)cc1 1651989 QHHTUPIZHQTJIZ-QMMMGPOBSA-N 243.690 1.947 0 40 BDAB CSC(=O)NCCOC(=O)SC 1689571 QJPFGXCRXKTXRF-UHFFFAOYSA-N 209.292 1.559 0 40 BDAB COc1ncnc2c1ncn2[C@@H]1CCCCO1 2048345 SCXGBLGOWCZJOX-QMMMGPOBSA-N 234.259 1.534 0 40 BDAB C=CC(=O)NCc1ccc2c(c1)OCCO2 40798311 QQADIYSKCOUFAT-UHFFFAOYSA-N 219.240 1.260 0 40 BDAB O=C(CN1CCCC1)c1ccc2c(c1)OCO2 6744989 FOFJCYGLFZYISH-UHFFFAOYSA-N 233.267 1.694 0 40 BDAB CCOc1ccccc1CNCCCNC 8325588 MQWLPAHBDUVXRF-UHFFFAOYSA-N 222.332 1.784 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1cccc(Cl)c1 8699267 ZACOZGRAXFFGLR-QWRGUYRKSA-N 239.702 1.816 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@H]1C2 102254261 JDKGICGDAUISTQ-NNYUYHANSA-N 221.300 1.494 0 40 BDAB Cc1ccc(S(=O)(=O)C[C@@H]2CCCN2)cc1 11897063 QLXVGHPFBMCPPT-NSHDSACASA-N 239.340 1.521 0 40 BDAB CN(C)c1ncc(-c2cc(C(=O)O)n(C)c2)cn1 104836676 MOZVJMZANDRWES-UHFFFAOYSA-N 246.270 1.246 0 40 BDAB O=c1ncn(-c2ccccc2F)c2ncccc12 481293 IONSTPPNKVJMNN-UHFFFAOYSA-N 241.225 1.920 0 40 BDAB CCc1[nH]nc(NC(=O)CN(C)C(C)C)c1C 83817386 UZTUDQPAAQHZOW-UHFFFAOYSA-N 238.335 1.559 0 40 BDAB N[C@H](C(=O)O)c1ccc(CCCC(=O)O)s1 518738 FAGCMZWUGYFFLT-VIFPVBQESA-N 243.284 1.240 0 40 BDAB biogenic CCn1ncc(C(=O)NCc2ccccn2)c1C 28575671 HOFJMVXSBNMIJU-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB Nc1cccc(C(=O)N2CCCC[C@H]2CCO)c1 22214664 IRKAJYDEDQMVPD-ZDUSSCGKSA-N 248.326 1.646 0 40 BDAB Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(O)C3)n1C 104310127 KEWGZISYCXQCEC-QWRGUYRKSA-N 248.326 1.461 0 40 BDAB CCS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 998961 CCPORZNPGXVMAI-IUCAKERBSA-N 205.323 1.314 0 40 BDAB Cc1c(CN2CCC(C(=O)O)CC2)cnn1C 12397712 IWCXTQWFGGFHNW-UHFFFAOYSA-N 237.303 1.025 0 40 BDAB in-vitro Cc1cc(=O)[nH]c(=O)n1-c1cccc(Cl)c1 9024563 OFFJTCATHLKOHE-UHFFFAOYSA-N 236.658 1.488 0 40 BDAB COc1ccc(NC(=O)Cn2ccnc2)cc1 10809246 PYFQBOCNOXVNPT-UHFFFAOYSA-N 231.255 1.530 0 40 BDAB C[C@@](NC(=O)CC1CCCC1)(C(=O)O)C1CC1 38137721 AOJVANVFXPTMQE-ZDUSSCGKSA-N 239.315 1.936 0 40 BDAB CCOP(=O)(CC(=O)N(C)C)OCC 38284157 SPNSSEKVTXYNNH-UHFFFAOYSA-N 223.209 1.341 0 40 BDAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)S 38237000 GCRSLQLXQJMUGN-ZETCQYMHSA-N 233.333 1.992 0 40 BDAB Cc1nc2cc(N)ccc2n1[C@@H](C)CO 63221109 VPDQKEHESKNPOO-ZETCQYMHSA-N 205.261 1.480 0 40 BDAB Cc1cc(C(=O)N2CC[C@@H](CN)C2)ccc1F 63058175 SLNBZUMPLCJKRQ-JTQLQIEISA-N 236.290 1.555 0 40 BDAB O=C(CSc1ccccn1)N1CCC1 65565826 FHZMCOYSOIFHSM-UHFFFAOYSA-N 208.286 1.406 0 40 BDAB Cc1ccccc1CN1CCNC[C@H]1CCO 66275277 KWLLBRCNHUROAW-CQSZACIVSA-N 234.343 1.151 0 40 BDAB Cc1ccc(-c2cc(O)n3ncnc3n2)cc1 18240680 IBBASRYIILZGID-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB CC(C)CCNC(=S)NC(=O)c1ccco1 9691673 IGIOMOTZAUQYOS-UHFFFAOYSA-N 240.328 1.930 0 40 BDAB NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 77630380 FZYACWFJDZLWMP-SNVBAGLBSA-N 224.235 1.278 0 40 BDAB CCC[C@@H]1CCN([C@@H]2CCN(C)C2=O)C1 75011760 UTBIAVQUCWIUAP-GHMZBOCLSA-N 210.321 1.339 0 40 BDAB O=C1CCCCCN1CSC1=NCCN1 26442236 HBTNZKIPBWMEAK-UHFFFAOYSA-N 227.333 1.039 0 40 BDAB COc1ccc(CC(=O)N2CCN[C@H](C)C2)cc1 62623163 WLYWWDJDCIJLST-LLVKDONJSA-N 248.326 1.058 0 40 BDAB Nc1nc(Nc2ccc(O)cc2)c2nc[nH]c2n1 32124019 GKIUEYQYWAJOKJ-UHFFFAOYSA-N 242.242 1.384 0 40 BDAB biogenic CC(C)CN1C(=O)C[C@H](N)[C@H]1c1cccnc1 62209891 MZVMWXNKEYQFOP-WCQYABFASA-N 233.315 1.338 0 40 BDAB Cc1oc(=O)c2c(c1Br)OCC2=O 218309840 XJAJTTXXVHONRD-UHFFFAOYSA-N 245.028 1.286 0 40 BDAB O=C(O)c1cc(CO)ccc1C(F)(F)F 34542252 WCFHUCMAVPPJSC-UHFFFAOYSA-N 220.146 1.896 0 40 BDAB COC(=O)[C@@H]1C[C@@H]1C(=O)c1ccc(C)cc1 217817057 CUFDODKBSCBBRH-WDEREUQCSA-N 218.252 1.987 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCCC2=O)C1 32726956 OHHNCKNACSBRSQ-QWRGUYRKSA-N 238.331 1.113 0 40 BDAB CCc1ccc([C@H]2[C@H](N)[C@@H]2S(C)(=O)=O)cc1 218453008 AIPMMWQRUVROCI-SDDRHHMPSA-N 239.340 1.087 0 40 BDAB CCOc1cc(C(=O)O)n(-c2ccccc2)n1 216587532 OCQUFZBDLWAIQQ-UHFFFAOYSA-N 232.239 1.969 0 40 BDAB CN1CCC(N(C)C(=O)CC(C)(C)C)CC1 32904750 GGIBBKMTVDFCPY-UHFFFAOYSA-N 226.364 1.975 0 40 BDAB COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1CN 218686735 QMZABYYYCUVKLH-NOZJJQNGSA-N 219.284 1.694 0 40 BDAB CC[C@H](N)c1noc(CN(CC)CC)n1 70453697 SPMCEKQNMMJYIM-QMMMGPOBSA-N 212.297 1.321 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@H]1N 218545872 VKDAXLOTUGJBND-HBNTYKKESA-N 243.303 1.054 0 40 BDAB COC(=O)c1csc(C(F)(F)F)n1 71790044 DYVSZYDFRKPHFK-UHFFFAOYSA-N 211.164 1.949 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CO 218901285 SOIWSLKMPXBQFY-SFYZADRCSA-N 201.266 1.282 0 40 BDAB CC(=O)N1CCCC[C@H]1CN(CCN)C(C)C 79405664 HLJYOUKTESSKJS-ZDUSSCGKSA-N 241.379 1.057 0 40 BDAB CN(CC1CCOCC1)C[C@@H]1CCCNC1 42783259 MOODZKXNWUAEJL-CYBMUJFWSA-N 226.364 1.344 0 40 BDAB COCCCN1CCN[C@@H]2CCCC[C@@H]21 225711683 VYWZRUFXEWYJCB-NEPJUHHUSA-N 212.337 1.239 0 40 BDAB COC(=O)c1ccc(Cc2ccco2)[nH]1 226031938 RQCGGRPNISTRKI-UHFFFAOYSA-N 205.213 1.985 0 40 BDAB CNC(=O)c1ccc2c(c1)OCC(C)(C)CO2 225357515 FLCMKNFKKXVIOY-UHFFFAOYSA-N 235.283 1.844 0 40 BDAB c1cc([C@@H]2CCCNC2)n2ccnc2c1 82382060 PFMNHWAGCRBKBK-SNVBAGLBSA-N 201.273 1.801 0 40 BDAB Cc1c(-c2noc(CN)n2)c2ccccc2n1C 82550395 JQEUMEHHXAKXRE-UHFFFAOYSA-N 242.282 1.995 0 40 BDAB Cc1ccccc1-n1nc(N)c(Cl)n1 89263496 XMVJMYVWOFSEKI-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB Nc1c(C(=O)O)nc2c(Cl)cc(Cl)cn12 82694370 GLXITHYFCQWROV-UHFFFAOYSA-N 246.053 1.922 0 40 BDAB CCc1ccccc1C[C@@H](OC)C(=O)O 225041439 GDUVYLUTSSJLNX-LLVKDONJSA-N 208.257 1.891 0 40 BDAB O=C(c1cnc2n1CCCC2)N1CCCC1 89764684 NGFIBNGZQXRMKZ-UHFFFAOYSA-N 219.288 1.455 0 40 BDAB COC(=O)c1ccc(CO)c(Cl)c1 199821810 IVPABLVPRNGYTA-UHFFFAOYSA-N 200.621 1.619 0 40 BDAB CC1CN(C(=O)[C@]2(OC(C)C)CCOC2)C1 335575470 GWRWPBGCYFNFAA-LBPRGKRZSA-N 227.304 1.049 0 40 BDAB CCOCC(=O)O[C@@H]1CCCC[C@@H]1OC 97404857 YJVTYEYSMBVISD-VHSXEESVSA-N 216.277 1.524 0 40 BDAB O=C(O)C1CCN(c2cc(C3CC3)ncn2)CC1 96516843 MTFJTJXQWHGBBS-UHFFFAOYSA-N 247.298 1.655 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1cccc(Cl)c1 96526041 NXIYHXGQDZAUOL-NXEZZACHSA-N 224.691 1.571 0 40 BDAB c1ccn(C[C@@H]2CC[C@H]3NCCO[C@@H]23)c1 248329651 DQMLLTCZMBQSFE-TUAOUCFPSA-N 206.289 1.255 0 40 BDAB Sc1nnc2c(n1)N[C@@H]1C=CC=C[C@@H]21 256055027 YVLAVLBMQRCIKG-PHDIDXHHSA-N 204.258 1.164 0 40 BDAB Cc1nn(C)cc1CNc1cnn(CCF)c1 256049876 BVMASNXEOIJUDY-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB NS(=O)(=O)c1cccc2cnc(Cl)cc12 256054967 YNUUENMCABFTOY-UHFFFAOYSA-N 242.687 1.536 0 40 BDAB CCC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)CCO2 263076328 PLVLKTBCLYLFCT-GFCCVEGCSA-N 249.266 1.273 0 40 BDAB O=C(O)CSCC(=O)c1ccc(F)cc1 95634408 ZQWLIAVEWQLRLB-UHFFFAOYSA-N 228.244 1.826 0 40 BDAB CN(Cc1nn(C)cc1C(=O)O)c1ccccc1 575441574 WEPCKYSTFUBNMB-UHFFFAOYSA-N 245.282 1.755 0 40 BDAB Cn1cc[nH]/c1=N\C(=O)c1ccccc1F 82283011 JBWRSGHSHXHJCX-UHFFFAOYSA-N 219.219 1.233 0 40 BDAB CC(=O)N1CCC[C@@H](C(=O)NC2CCCC2)C1 48343958 XOUWXBACVHWIEB-LLVKDONJSA-N 238.331 1.304 0 40 BDAB CCOC(=O)c1cnn(CC(F)(F)F)c1 89063962 UNPPYAXHMYQLEC-UHFFFAOYSA-N 222.166 1.622 0 40 BDAB in-vitro Cc1nnc(CN=c2nc(C(C)C)[nH]s2)o1 393788270 ZVHJXUNRPHCQJE-UHFFFAOYSA-N 239.304 1.387 0 40 BDAB C[C@@H]1C=C(C(=O)O)CN(C(=O)OC(C)(C)C)C1 205606490 VDCUOFVJMMKQQA-MRVPVSSYSA-N 241.287 1.884 0 40 BDAB CCn1ncc(C(=O)N2CCCC[C@H]2C)c1N 1548919384 OTSFUJMLASXUSK-SECBINFHSA-N 236.319 1.500 0 40 BDAB Cc1cccc(O[C@@H]2COC[C@H]2O)c1C 687949750 MEVFXHQUXBAKLQ-ZYHUDNBSSA-N 208.257 1.442 0 40 BDAB C[C@@H](COCNc1ccccc1)C(=O)O 5550636 NMHUYVGWMNOKID-VIFPVBQESA-N 209.245 1.793 0 40 BDAB CC(C)C(=O)N1CCC[C@@H](Cc2cnccn2)C1 205700289 HQXOOCJKABWTJB-LBPRGKRZSA-N 247.342 1.914 0 40 BDAB Cc1nc(C2CCN(C)CC2)cc(N(C)C)n1 205673727 HJKQSGKPYNMHSE-UHFFFAOYSA-N 234.347 1.660 0 40 BDAB Cc1nc(CN2CCC(C(N)=O)CC2)cs1 78299732 KBKHHAAWVXMLAD-UHFFFAOYSA-N 239.344 1.149 0 40 BDAB CN(Cc1ccccc1)C(=O)C1(O)CCCC1 78702813 SKVORXXNGITHQO-UHFFFAOYSA-N 233.311 1.950 0 40 BDAB Cc1cnn(C)c1CN(C)[C@@H]1CN2CCC1CC2 639396343 JZDQASAPVSOUIF-CQSZACIVSA-N 248.374 1.255 0 40 BDAB O=C(O)c1ccc(Br)nc1O 148052220 YFHKLJZXZABYPU-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB CC(C)[C@@H](Cn1ccnn1)NC(=O)C(C)(C)C 575616735 ORVJGYGOJQVWEA-SNVBAGLBSA-N 238.335 1.465 0 40 BDAB Cc1nccnc1OC1CN(C(C)(C)C)C1 585652105 WCECJJNEAVMTSM-UHFFFAOYSA-N 221.304 1.647 0 40 BDAB O=C1NC(=O)[C@@]2(CCCc3ccccc32)O1 29233950 SOKLCOPCKATUMT-LBPRGKRZSA-N 217.224 1.485 0 40 BDAB in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)c2ccn(C)c(=O)c2)C1 30548705 QGADPIUCOAFFKI-GHMZBOCLSA-N 248.326 1.503 0 40 BDAB Cc1ccc(S(=O)(=O)CCCCN)cc1 20223511 FDNDMNNJRUGQPM-UHFFFAOYSA-N 227.329 1.508 0 40 BDAB COCCOCC(=O)Nc1ccccc1F 40479827 WGWYPORVOQTTNK-UHFFFAOYSA-N 227.235 1.427 0 40 BDAB CCC[C@H](C)NC(=O)N1CCOCC1 30378 WPLKUJXCYRULBR-VIFPVBQESA-N 200.282 1.217 0 40 BDAB CC(C)C(=O)Nc1nnc([C@H]2CCCO2)s1 150321 UBZAQRIGLKOVAH-SSDOTTSWSA-N 241.316 1.984 0 40 BDAB CC(=O)N1C[C@@H](c2ccccc2)CC1=O 177693 OSYUWSWNQKCLRQ-NSHDSACASA-N 203.241 1.549 0 40 BDAB CC[C@H]1CCCCN1C[C@H](O)Cn1cccn1 59384443 CUPLIXNZYXWLEY-STQMWFEESA-N 237.347 1.509 0 40 BDAB O=C(NCCc1ccsc1)c1ccc(=O)[nH]c1 40509557 PDVAIAQZSMVTCJ-UHFFFAOYSA-N 248.307 1.409 0 40 BDAB CSC(SC)(C(=O)O)c1cc(C)no1 1611280 YXCSWOSZVZDJPJ-UHFFFAOYSA-N 233.314 1.946 0 40 BDAB C[C@@H](c1ccccn1)N1CCC(N)CC1 20521608 QJSFXTYZLFNLKB-JTQLQIEISA-N 205.305 1.566 0 40 BDAB CC(C)OC(=O)[C@H]1[C@@H](C)C[C@]2(C)C[C@H]1C(=O)O2 294622 ATRYNTYJVRXRKI-MPXOCVNLSA-N 240.299 1.916 0 40 BDAB biogenic Cc1csc(=N)n1CC(=O)c1ccco1 6925352 WIKGQPQCWPXJOT-UHFFFAOYSA-N 222.269 1.813 0 40 BDAB Cc1ccc([C@H](C)NC(=O)c2ccc(=O)[nH]n2)o1 21033513 ZQYBPRWKBYZXRH-QMMMGPOBSA-N 247.254 1.162 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cn1 32901348 QYAPEUULXDINSE-PHIMTYICSA-N 234.299 1.639 0 40 BDAB COC[C@@H](C)NC(=O)COc1ccc(C)cc1 2736001 PXVHIJUYSGZPSM-LLVKDONJSA-N 237.299 1.525 0 40 BDAB Cn1/c(=N\CC(=O)O)sc2ccccc21 100272624 HCVVARJWPSYTJR-ZHACJKMWSA-N 222.269 1.225 0 40 BDAB C[C@H]1CCCN(c2ncccc2CN)C1 22220881 OCELIUHQIMCMKY-JTQLQIEISA-N 205.305 1.777 0 40 BDAB CN(C)C(=O)Cc1coc(-c2ccccc2)n1 53366176 RILIJXYKJDIJEB-UHFFFAOYSA-N 230.267 1.972 0 40 BDAB CC(C)N1CCN(CC[C@H]2CCCNC2)CC1 51919040 JUJAOJHPGBFSSZ-CQSZACIVSA-N 239.407 1.402 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@H]1c1ccccc1 108314018 PDMGDLUPZXULNF-QWRGUYRKSA-N 202.257 1.060 0 40 BDAB Cc1c([C@H](C)NC(=O)[C@H]2C[C@@H]2C)cnn1C 47491442 IUMOGDFZVXYZHO-NRPADANISA-N 221.304 1.562 0 40 BDAB Cn1cnnc1-c1ccccc1C(=O)O 54497612 PQSIERKWMDWLQF-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB O[C@H]1CC[C@H](Nc2nccc(Cl)n2)CC1 100173999 ILTLLTHPBPWSEB-OCAPTIKFSA-N 227.695 1.845 0 40 BDAB Nc1cnn(Cc2ccccc2)c(=O)c1Cl 105979674 MPBZJTKDDVCITA-UHFFFAOYSA-N 235.674 1.527 0 40 BDAB C[C@H](O)CNC(=O)C1(c2ccc(F)cc2)CC1 35203002 SITHKHUWRUMTAQ-VIFPVBQESA-N 237.274 1.354 0 40 BDAB CC[C@H](C(=O)O)N1CCc2ccccc2C1 35232363 VIEAODYYBREENK-GFCCVEGCSA-N 219.284 1.908 0 40 BDAB CCNC(=O)c1ccc2c(O)[nH]c(=S)nc2c1 47933466 JMSUKCOYBPISHE-UHFFFAOYSA-N 249.295 1.748 0 40 BDAB CCC(=O)NCCCN1CCCCCC1 57288790 YNYSIYWOUWQNPG-UHFFFAOYSA-N 212.337 1.779 0 40 BDAB C[C@H](NC(=O)[C@H]1CCNC1)c1cccs1 62112855 IIIDQJRRLDCYLA-IUCAKERBSA-N 224.329 1.535 0 40 BDAB CO[C@]12COC(=O)[C@H]1CN(Cc1ccccc1)C2 66055331 HOJNYORDDSEUCZ-TZMCWYRMSA-N 247.294 1.060 0 40 BDAB O=C(NCCc1cccc(F)c1)[C@@H]1CCCO1 36392779 AUFSSAJGSBNVPC-LBPRGKRZSA-N 237.274 1.663 0 40 BDAB CS[C@H](CO)[C@@H](C)Nc1nc(C(C)C)no1 89893660 WUWKMJJZRWGRGJ-HTQZYQBOSA-N 245.348 1.717 0 40 BDAB NNc1ncnc2c1oc1ccccc12 4152556 DMWZPKRPLIZDNL-UHFFFAOYSA-N 200.201 1.662 0 40 BDAB Cc1cccc(N2C(=O)CC(=O)NC2=O)c1C 6217511 MAPSKLUAAWNRQR-UHFFFAOYSA-N 232.239 1.276 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)NC(C)C)c1 6314628 IYPWJVBEXXTOSG-UHFFFAOYSA-N 227.329 1.990 0 40 BDAB CN1C(=O)S[C@@H](Nc2ccc(F)cc2)C1=O 4400298 RBQYQECJIWYHGM-MRVPVSSYSA-N 240.259 1.889 0 40 BDAB Cc1ncc(C(=O)NCCn2cccn2)s1 65403783 FPIOJFBKZKKTHU-UHFFFAOYSA-N 236.300 1.078 0 40 BDAB CCn1cc(NC(=O)[C@@H](C)n2cccn2)cn1 65612534 MTOYDGLAWVWYQC-SECBINFHSA-N 233.275 1.299 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H]2CCCO2)C1 5528300 RQJBEMUSHWFMQC-MXWKQRLJSA-N 211.305 1.670 0 40 BDAB CC(=O)CSc1nnc2nc(C)cc(C)n12 4743707 CWXCTWDJCXGIJX-UHFFFAOYSA-N 236.300 1.422 0 40 BDAB CC(C)CCn1c(=O)[nH]c2ccccc2c1=O 15424797 ZDTWYNFLNDWFCT-UHFFFAOYSA-N 232.283 1.736 0 40 BDAB NC(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1 90820443 BQBJXGMMAQPPNL-QMMMGPOBSA-N 234.082 1.902 0 40 BDAB CCC(=O)c1ccc(O[C@H](C)C(N)=O)cc1 16222793 XZVRAVVDBCIFBJ-MRVPVSSYSA-N 221.256 1.532 0 40 BDAB C[C@H]1CCCN(C(=O)[C@H]2CCCNC2)C1 19410520 BCTHJYOQOSXNGN-QWRGUYRKSA-N 210.321 1.245 0 40 BDAB O=C(c1ccc2c(c1)CCCN2)N1CCOCC1 19722833 AFRVMKRJPYCBLC-UHFFFAOYSA-N 246.310 1.517 0 40 BDAB C/C=C/COC(=O)c1n[nH]c(=O)c2ccccc12 9476924 GQEOHKCYUBYIDS-NSCUHMNNSA-N 244.250 1.656 0 40 BDAB Cc1ccccc1OC[C@H](O)Cn1ccnc1 27755787 IKRGYRVFFMWICY-GFCCVEGCSA-N 232.283 1.631 0 40 BDAB CCOC(=N)c1cccc(C(=O)OC)c1 113420826 PJIXODKQPRBKRA-UHFFFAOYSA-N 207.229 1.835 0 40 BDAB CCn1cc(C(=O)N[C@](C)(CC)CCO)cn1 97047577 ASZYGBSKIUJHTQ-GFCCVEGCSA-N 239.319 1.184 0 40 BDAB COC(=O)c1cc(N[C@@H]2CCOC2)ccc1C 97084889 ZDVKUSFIYDRUOZ-LLVKDONJSA-N 235.283 1.982 0 40 BDAB CSCCN1C(=O)N[C@](C)(C(C)C)C1=O 97141638 SSOPWENLQQJXQV-SNVBAGLBSA-N 230.333 1.316 0 40 BDAB COCCNC(=O)NC1[C@@H](C)CCC[C@@H]1C 72311422 KWMSAOJTKJYXOR-UWVGGRQHSA-N 228.336 1.757 0 40 BDAB O=C(O)[C@H](O)Cc1cccc2ccccc12 84379254 OLGKAGFGKUUJIO-GFCCVEGCSA-N 216.236 1.828 0 40 BDAB in-vitro C[C@@H](NC(=O)c1nc[nH]n1)c1cccc(O)c1 95041639 CCJVEKYFGFRRBO-SSDOTTSWSA-N 232.243 1.001 0 40 BDAB CCCOC(=O)CCNC(=O)[C@H]1C[C@H]1C 84756665 JGCAQPOGHZUQHZ-BDAKNGLRSA-N 213.277 1.102 0 40 BDAB Cc1c(CNCc2cccn2C)cnn1C 20351184 BICAFXRNDZUVHX-UHFFFAOYSA-N 218.304 1.357 0 40 BDAB C/C=C/C=C/C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 85006610 FAEVXYYRZQPSAM-OOPZPQMLSA-N 223.272 1.488 0 40 BDAB O=C(O)c1cncc(OC(F)(F)F)c1 98213925 VBMNFJZPPOJEBI-UHFFFAOYSA-N 207.107 1.678 0 40 BDAB CCOc1ccccc1[C@H]1CNC[C@H]1C(=O)O 69272195 VTDDOCWMAQZHMM-GHMZBOCLSA-N 235.283 1.473 0 40 BDAB C[C@@H](O)CNC(=O)C(C)(C)c1ccccc1 35203161 QAQKSJDXBOMASS-SNVBAGLBSA-N 221.300 1.461 0 40 BDAB CC(C)[C@H](CO)CC[C@@](C)(O)[C@H](O)C(C)C 3845879 JHCIOLXJEDAKNO-YNEHKIRRSA-N 232.364 1.799 0 40 BDAB biogenic CCOC(=O)[C@@H](N)[C@@](C)(CC)N1CCCC1 72210576 BJAFAAUYHPMRIT-ZYHUDNBSSA-N 228.336 1.141 0 40 BDAB CCc1cc(CSCC(=O)OC)on1 35655640 YKEBLOXNYKUFJT-UHFFFAOYSA-N 215.274 1.643 0 40 BDAB CN(C)C(=O)c1cc2ncccc2cc1O 75626255 JSNGAOLNJNOEGU-UHFFFAOYSA-N 216.240 1.642 0 40 BDAB COc1cc(CCC(=O)Nc2cccnc2)on1 79482953 BBGIMXCMTZVLSD-UHFFFAOYSA-N 247.254 1.650 0 40 BDAB CCCC(=O)N1CC[C@H](c2ccnc(C)n2)C1 72361207 XOXHIYJXQWXGLS-NSHDSACASA-N 233.315 1.901 0 40 BDAB N=C(N)Cn1ccc(=O)c2cc(Cl)ccc21 78400820 KFCVWYHDCZTERR-UHFFFAOYSA-N 235.674 1.591 0 40 BDAB Cc1ccc(OCC(=O)NCc2ccco2)nc1 77240591 QVBPCDDFSAVOGM-UHFFFAOYSA-N 246.266 1.678 0 40 BDAB CCCN1CC=C(c2nn3cnnc3s2)CC1 73636298 HBMZGQDJQJUXDK-UHFFFAOYSA-N 249.343 1.685 0 40 BDAB CNc1ncnc(Cl)c1-n1cccc1 217468078 QPWWWWBTRDVDFL-UHFFFAOYSA-N 208.652 1.962 0 40 BDAB FC(F)(F)c1nc2cccnc2n1C[C@@H]1CO1 76004429 OAOYKMPIIIPEKH-ZCFIWIBFSA-N 243.188 1.849 0 40 BDAB Cc1cccc(C2(C(=O)O)CCNCC2)c1 41232475 UCUKVJULYXGXDJ-UHFFFAOYSA-N 219.284 1.701 0 40 BDAB O=C(O)Cn1ccc(=O)c2cc(F)cc(F)c21 40162926 BJLVRLSDLDWAIT-UHFFFAOYSA-N 239.177 1.364 0 40 BDAB C[C@@H](CO)NC(=O)Nc1cccc(Cl)c1 12977861 NXWGMBZTFPFDAF-ZETCQYMHSA-N 228.679 1.842 0 40 BDAB CC(=O)Nc1cc(N)ccc1N1CCCC1 226255420 ICHDAHYPOUDTQE-UHFFFAOYSA-N 219.288 1.827 0 40 BDAB CON(C)C(=O)c1cccc2cnccc12 199571548 LGJHFNZAJKVTQM-UHFFFAOYSA-N 216.240 1.868 0 40 BDAB CC(C)OCC1(C(=O)O)CCOCC1 85390584 XKNPRGQTRPZYFK-UHFFFAOYSA-N 202.250 1.293 0 40 BDAB COC(=O)CCc1ccc(CN)cc1F 199821300 QZHDMFMIQAXUEP-UHFFFAOYSA-N 211.236 1.390 0 40 BDAB CC1=C(C(=O)O)NN(c2ccc(Cl)cc2)N1 226233953 MUIZBATYMTXSBT-UHFFFAOYSA-N 239.662 1.485 0 40 BDAB COCC(=O)NCCCc1ccc(C)cc1 223476403 IXDFCTSGCPGLHE-UHFFFAOYSA-N 221.300 1.690 0 40 BDAB CN1C[C@@H](C(=O)O)[C@H](c2cccs2)C1 82373347 KDUYQGUUOJVWHQ-HTQZYQBOSA-N 211.286 1.478 0 40 BDAB COC1(C)CN(C(=O)c2cccnc2C)C1 95453050 SGCNQDINMMTOBH-UHFFFAOYSA-N 220.272 1.251 0 40 BDAB CS(=O)(=O)N(C[C@H]1CCCO1)C1CCCC1 98013678 LUXXUUGTODYVHQ-LLVKDONJSA-N 247.360 1.370 0 40 BDAB NC(=O)c1ccn(Cc2ccccc2)n1 146911043 GHESSDMVCWYZRS-UHFFFAOYSA-N 201.229 1.030 0 40 BDAB CC[C@H]([C@H](N)c1ccc(C)cc1)S(C)(=O)=O 96524884 UMDNLKUZIWUFBZ-VXGBXAGGSA-N 241.356 1.818 0 40 BDAB Cc1cc(N2CC[C@@H](C(=O)O)C2)nc(C2CC2)n1 96516968 SIVWADSTQIYGRF-SNVBAGLBSA-N 247.298 1.573 0 40 BDAB COC(=O)c1cc(C2CC2)n2nccc2n1 95836823 OMPUBEBCAJROKN-UHFFFAOYSA-N 217.228 1.393 0 40 BDAB CNCc1cccc(C2CCNCC2)c1 259631159 WLQHACQQVBSIFQ-UHFFFAOYSA-N 204.317 1.873 0 40 BDAB CC(C)n1ncc2c1C[C@H](C(N)=O)CC2 575424815 NWQLSBCVNCYIIO-MRVPVSSYSA-N 207.277 1.054 0 40 BDAB CC(C)(O)Cn1c(N)nc2cc(F)ccc21 675081973 PRBRQHVJWRPHMK-UHFFFAOYSA-N 223.251 1.529 0 40 BDAB COc1ccc2cc(N)c(OC)nc2c1 685938421 MEPXENNXNMONHY-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB CCOc1cccc([C@H]2CNC[C@@H]2CO)c1 96663769 NCURIUZGZLBULX-DGCLKSJQSA-N 221.300 1.381 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1C=O 166293217 FSCYVRSEIDMVCN-DTWKUNHWSA-N 229.276 1.115 0 40 BDAB C1=C(CCNc2ncccn2)CCOC1 95973731 VVGIBAMEPJCCSI-UHFFFAOYSA-N 205.261 1.625 0 40 BDAB OCCCSCCNc1cncc(Cl)n1 96429426 PCQVWGWUIJEIIY-UHFFFAOYSA-N 247.751 1.658 0 40 BDAB Cc1cc(NC(=O)c2cc(C)nn2C)n(C)n1 13596603 MANLFCYZPNCWFJ-UHFFFAOYSA-N 233.275 1.023 0 40 BDAB CO/C([O])=C1/CCC(=O)N1C(=O)OC(C)(C)C 1560406229 NPOFNFJFMRPYRI-UHFFFAOYSA-N 242.251 1.790 0 40 BDAB Cc1ccc2c(c1)C(=O)N[C@@H](CN(C)C)CO2 19218731 WCXYPVFDTJLISU-JTQLQIEISA-N 234.299 1.047 0 40 BDAB CCOc1cc2c(cc1CNN)O[C@H](C)C2 19263030 KRPAURPFXHRJNJ-MRVPVSSYSA-N 222.288 1.372 0 40 BDAB CNc1cc(C)nc([C@H]2CCCCN2)n1 19686538 QVNDQHMWEXGQAD-SECBINFHSA-N 206.293 1.641 0 40 BDAB CNCc1ccccc1OC1CCOCC1 12370465 ZTMRIJRRCHAUNA-UHFFFAOYSA-N 221.300 1.964 0 40 BDAB in-vitro C[C@H]1COC(c2cccc(C3=N[C@@H](C)CO3)n2)=N1 34527849 UHXIDHCQNRFIHV-IUCAKERBSA-N 245.282 1.412 0 40 BDAB Cc1n[nH]cc1CNC[C@@H]1CCN(C2CC2)C1 37648931 VVAMSZZBDDNAGD-NSHDSACASA-N 234.347 1.292 0 40 BDAB S=c1[nH]cnc2c1ncn2CN1CCCCC1 17355182 JSSLMMRNHVEVHL-UHFFFAOYSA-N 249.343 1.932 0 40 BDAB O=C(O)[C@@H]1CC(c2cccc(F)c2)=NO1 20283779 TXCSUIQCEFRHID-VIFPVBQESA-N 209.176 1.403 0 40 BDAB in-vitro C[C@H](NC(=O)Nc1cccnc1)[C@@H]1CCCO1 40497843 WVPXSTJEPRBWNN-ONGXEEELSA-N 235.287 1.771 0 40 BDAB C[C@@H](N)c1cncc(Br)c1 40543355 JVXAQAZTSXAUQX-RXMQYKEDSA-N 201.067 1.864 0 40 BDAB O=C1CC(=O)[C@H](n2cncn2)[C@H](c2ccco2)C1 100925215 LOWWLDYHIGNSOQ-JOYOIKCWSA-N 245.238 1.128 0 40 BDAB O=C(O)[C@H]1CCCCN1Cc1ccco1 4384251 MTRBYKGQHMJTHX-SNVBAGLBSA-N 209.245 1.719 0 40 BDAB COCc1nc2ccccc2n1[C@H](C)C(=O)O 11735088 FNSUBWQYDLVZDR-MRVPVSSYSA-N 234.255 1.828 0 40 BDAB CC(=O)NCc1nc(-c2ccc(C)cc2)no1 4998304 UNUMXKMAWNJAGS-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB O=C(CN1CCC[C@@H]1C(=O)O)Nc1ccccc1 32579445 UAGGXIWZVQOGNW-LLVKDONJSA-N 248.282 1.174 0 40 BDAB COc1ccccc1C1(N)CCOCC1 11833942 XMNMLOSMBYLLOR-UHFFFAOYSA-N 207.273 1.660 0 40 BDAB Nc1nnc(COc2ccccc2Cl)o1 26473035 DYYBVSVYFTZQGA-UHFFFAOYSA-N 225.635 1.884 0 40 BDAB Oc1c2c(nn1C1CCCCC1)CNCC2 110751833 MDNSBNNCQUIUEX-UHFFFAOYSA-N 221.304 1.740 0 40 BDAB CCNCC(=O)NCCc1c[nH]c2ccccc12 44291233 MRNKXAOISSBRKV-UHFFFAOYSA-N 245.326 1.436 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccc(F)cc1 57954774 YAFCYESBJWJEMX-GXSJLCMTSA-N 237.230 1.430 0 40 BDAB O=C(O)Cc1csc(NC(=O)NC2CC2)n1 36379824 DKEJIYIALNBEHZ-UHFFFAOYSA-N 241.272 1.054 0 40 BDAB in-vitro CCN1CCC[C@@H]1CNC(=O)c1ccc(C)o1 48324691 BYXKRBNAYFPMBX-LLVKDONJSA-N 236.315 1.802 0 40 BDAB COC[C@H]1CN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CCO1 179800477 SMFVSLYBRZXQQJ-XDQVBPFNSA-N 237.343 1.546 0 40 BDAB CCOCC(=O)Nc1ccc(F)cc1N 20157359 MHOHFQPWDZHLOO-UHFFFAOYSA-N 212.224 1.383 0 40 BDAB Cc1ccc(C(=O)N2CCC(C(=O)O)CC2)o1 13167250 ATTOWUKTMIWMLQ-UHFFFAOYSA-N 237.255 1.525 0 40 BDAB CO[C@H](C)C(=O)NC[C@H]1CCCN(C(C)C)C1 69045755 OXFSHDDBIXOQGC-VXGBXAGGSA-N 242.363 1.258 0 40 BDAB Cc1cc(C(=O)NCc2ccco2)on1 5006675 FOVJPRMNBVQNEO-UHFFFAOYSA-N 206.201 1.506 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](C)[C@@H]1CCCO1 13746272 QPPUIBBAACXHPI-GUBZILKMSA-N 214.309 1.652 0 40 BDAB CC[C@@H]1CN(C(=O)CCSC)CCO1 65554826 HKUDETRDNOJCEG-SECBINFHSA-N 217.334 1.377 0 40 BDAB C[C@H](O)[C@@H]1CCCCN1C[C@H](O)c1ccccc1 69951037 TVYUXIAPFMRNSM-QEJZJMRPSA-N 249.354 1.955 0 40 BDAB COc1cc(O)c(C=O)c(OC)c1OC 14725481 UZKDLTZUNKKEGE-UHFFFAOYSA-N 212.201 1.231 0 40 BDAB biogenic,in-vitro CC1(C)Cc2c(sc(N)c2C(N)=O)CO1 15083624 XMKZPJYWSUMTFN-UHFFFAOYSA-N 226.301 1.281 0 40 BDAB CC(=O)c1cccc(S(=O)(=O)NC(C)C)c1 7305929 MFCXKEUDIXXGCF-UHFFFAOYSA-N 241.312 1.576 0 40 BDAB CCCCc1ccc(NC(=O)C(N)=O)cc1 170314442 OVOHFQKKHSGLOJ-UHFFFAOYSA-N 220.272 1.453 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CCNC[C@@H]1C 94345291 PWYNMVCKSQNNIZ-WCQYABFASA-N 232.327 1.723 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)N1CCCC1 9155224 FGVAVDUOYIOMNC-UHFFFAOYSA-N 248.282 1.721 0 40 BDAB C[C@H](CN(C(=O)c1ccncc1)C1CC1)C(=O)O 71732651 YXJFEZKKYVONSY-SECBINFHSA-N 248.282 1.407 0 40 BDAB O=C(O)Cc1cc(-c2ccccc2)[nH]n1 72220753 GXWFQTYQQCMEED-UHFFFAOYSA-N 202.213 1.704 0 40 BDAB in-vitro CCCC(=O)NCc1cccc(-c2nnn[nH]2)c1 95286790 FXAABBPARLFGCP-UHFFFAOYSA-N 245.286 1.283 0 40 BDAB CCNC(=O)NCCOC(=O)C1CCCC1 84791083 YFIIOMFNCGXQRG-UHFFFAOYSA-N 228.292 1.039 0 40 BDAB CCN(CC(=O)NC[C@H]1CC=CCC1)C1CC1 95432834 KBHWKVARYKLAER-LBPRGKRZSA-N 236.359 1.943 0 40 BDAB Cc1csc(CCNC(=O)[C@@H]2CCOC2)n1 95956026 KXRYUTAGUKXAFS-SECBINFHSA-N 240.328 1.147 0 40 BDAB CCOc1ccc(C(=O)NC(C)C)cc1N 20155581 SFRAOALOJFVNQQ-UHFFFAOYSA-N 222.288 1.806 0 40 BDAB Cc1nnc(C2CCN(C(=O)C3CCC3)CC2)o1 62140388 BYUCRXUEIYJKQX-UHFFFAOYSA-N 249.314 1.884 0 40 BDAB CCOc1ccc(C2=NO[C@H](C(=O)O)C2)cc1 20594084 VSNCHCGSZZZQSA-NSHDSACASA-N 235.239 1.663 0 40 BDAB CCOC(=O)NCC(OCC)OCC 39239787 QCLGBTNSZDDWOH-UHFFFAOYSA-N 205.254 1.132 0 40 BDAB Cc1[nH]c2cccc3c2c1[C@H](C(N)=O)CC3 34368709 XAYFXDRLEOTSHR-SECBINFHSA-N 214.268 1.991 0 40 BDAB CCS(=O)(=O)[C@@H](C(=O)O)C1CCCCC1 217769479 LBFBISCUTRDLHL-SECBINFHSA-N 234.317 1.455 0 40 BDAB CO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OC 39187641 JKYPYUZEUPEJLO-WYUUTHIRSA-N 242.271 1.025 0 40 BDAB in-vitro COc1ccccc1[C@@H]1CNCCN1C(C)=O 72344368 GKDPBOICSFPARK-LBPRGKRZSA-N 234.299 1.188 0 40 BDAB CCOC(=O)[C@@H](N)COCc1ccccc1 34071343 NQAGYKGGQHDABK-NSHDSACASA-N 223.272 1.094 0 40 BDAB CC(C)N1CCN(C2(CN)CCCC2)CC1 36170661 GQZWUTMEQLBZBI-UHFFFAOYSA-N 225.380 1.284 0 40 BDAB CN1C[C@@H]2CCN(C(=O)[C@]3(C)CC=CCC3)[C@@H]2C1 650511858 XUCFAZGSGHHCQK-GZBFAFLISA-N 248.370 1.895 0 40 BDAB CCOC(=O)c1ncnc(O)c1Br 39289655 QVYLADNMRPAEKA-UHFFFAOYSA-N 247.048 1.121 0 40 BDAB COc1ccccc1[C@@H](CO)N1CCOCC1 70453113 ABHOCSFUKQYRNZ-GFCCVEGCSA-N 237.299 1.061 0 40 BDAB COCC1=NN(c2ccc(OC)cc2)C(=O)C1 49474169 CCJVDXISIVYECQ-UHFFFAOYSA-N 234.255 1.434 0 40 BDAB COC(=O)c1n[nH]c(N)c1-c1ccccc1 41229548 MTDVXUWTHLHOTP-UHFFFAOYSA-N 217.228 1.446 0 40 BDAB Nc1nc(CN2CCC[C@@H](C(=O)O)C2)cs1 43830371 KMZFIHNEFGKVSR-SSDOTTSWSA-N 241.316 1.022 0 40 BDAB C[C@@H](O)c1nc2ccccc2n1CCN 82639831 SPXFJWGXONWXBA-MRVPVSSYSA-N 205.261 1.048 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)C(F)(F)F 82277878 QDBJNQHINLINNG-UHFFFAOYSA-N 221.182 1.538 0 40 BDAB Cc1nc2c(cnn2C)c(O)c1Br 225814762 WQAQGXRZWQFCMU-UHFFFAOYSA-N 242.076 1.745 0 40 BDAB CN1CC(=O)N(c2cccc(Cl)c2)C1=S 96170826 WUBSWAYTABNEAU-UHFFFAOYSA-N 240.715 1.903 0 40 BDAB C[C@@H]1CCC(=O)[C@@H]1NC(=O)OC(C)(C)C 95891408 FFYYOUIUVZSYIJ-VXNVDRBHSA-N 213.277 1.879 0 40 BDAB COc1ccc([C@H]2NC3(CCCC3)NC2=O)cc1 95095225 WOLUQUCYSLRSBA-GFCCVEGCSA-N 246.310 1.726 0 40 BDAB CN1CC2(C[C@H](Oc3ccccn3)CCO2)C1 247722690 BUZNFEWKPGTWLT-LLVKDONJSA-N 234.299 1.324 0 40 BDAB Cc1ccc(OCCCN2CCOCC2)cn1 256052813 OUIFXTSPXCHOOL-UHFFFAOYSA-N 236.315 1.491 0 40 BDAB CN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@H]21 521396065 QLLKMWNIZNIXDD-GXSJLCMTSA-N 201.225 1.402 0 40 BDAB O=C(NCc1cc[nH]n1)c1ccc(F)s1 252480433 CABWXGSCGJKXHB-UHFFFAOYSA-N 225.248 1.540 0 40 BDAB COc1ccc([C@H]2COC(=O)[C@@H]2C(=O)O)cc1 252481371 CKBVORIXADHGSD-ZJUUUORDSA-N 236.223 1.036 0 40 BDAB COC(=O)c1ccc2nc(C)n(C)c2n1 260457586 JKEWSZBFYYXLQL-UHFFFAOYSA-N 205.217 1.063 0 40 BDAB O=C(O)c1cnc(Cc2cccc(F)c2)[nH]c1=O 50103003 GLFGSUSNMXPOOZ-UHFFFAOYSA-N 248.213 1.198 0 40 BDAB COC[C@@H](C)NC(=O)CCn1nc(C)cc1C 69372869 RMLVIOGAKIQKIN-SNVBAGLBSA-N 239.319 1.041 0 40 BDAB Brc1csc(-c2nnn[nH]2)c1 70598499 VBXNPZAEVDJDRY-UHFFFAOYSA-N 231.078 1.691 0 40 BDAB COC(=O)[C@H](N)Cc1ccc(C)cc1F 95639926 AFWVPBNGGZFFEJ-SNVBAGLBSA-N 211.236 1.177 0 40 BDAB CNC[C@@H](C)C(=O)NCCc1cccc(C)c1 82249516 ZLMODDIBBBWJJQ-GFCCVEGCSA-N 234.343 1.509 0 40 BDAB c1nsnc1N1C[C@@H]2CN(C3CC3)C[C@@H]2C1 585383804 OOQFMLMIBICBNK-DTORHVGOSA-N 236.344 1.069 0 40 BDAB O[C@H]1COCCN(Cc2ccc(F)cc2)C1 96296501 FKEZYNDMAWATIC-GFCCVEGCSA-N 225.263 1.019 0 40 BDAB CCn1nc(C)cc1CNC(=O)c1ccco1 226745568 VHEPMNDYCSHDIH-UHFFFAOYSA-N 233.271 1.734 0 40 BDAB CCOC(=O)/C=C1\CCCC12OCCO2 5809796 CUYXHGWGOWOLEY-CMDGGOBGSA-N 212.245 1.403 0 40 BDAB CC(C)O[C@@](CC(=O)O)(C(=O)O)C(C)C 5225807 DQOODBSVDOAUMP-SNVBAGLBSA-N 218.249 1.366 0 40 BDAB CC1=NN2C(=O)CSC2=NC(C)(C)C1 5416600 JNJUKZIAHXBHIZ-UHFFFAOYSA-N 211.290 1.476 0 40 BDAB Cc1ccc(C)c(N2C[C@H](C(N)=O)CC2=O)c1 15453257 HBNDKVDVGATCAW-SNVBAGLBSA-N 232.283 1.142 0 40 BDAB CC(C)NC(=O)c1ccc(CNN(C)C)cc1 19167659 TVKRVTKRMQTCCX-UHFFFAOYSA-N 235.331 1.391 0 40 BDAB COc1ccc(C(=O)NC[C@@H]2CCCNC2)cc1 19398294 MADYFJKBLUNFBC-LLVKDONJSA-N 248.326 1.425 0 40 BDAB Cc1cccc(OCn2ccc(C(=O)O)n2)c1 2535570 RESMIWWHUGFINJ-UHFFFAOYSA-N 232.239 1.926 0 40 BDAB in-vitro Cn1nnnc1Sc1ccc(Cl)cc1N 19845512 MIYSDESIDYVDQL-UHFFFAOYSA-N 241.707 1.597 0 40 BDAB in-vitro Cc1ccccc1[C@H](C)NC(=O)[C@H](C)N 40430855 QHESFWGARJPJSQ-UWVGGRQHSA-N 206.289 1.519 0 40 BDAB Cc1cnn(C)c1CN(C)[C@H]1CN2CCC1CC2 639396342 JZDQASAPVSOUIF-AWEZNQCLSA-N 248.374 1.255 0 40 BDAB COCCOCCOc1ccc(C=O)c(O)c1 2049305458 WQPBEQQIWKFARY-UHFFFAOYSA-N 240.255 1.247 0 40 BDAB O=C(CC[C@@H]1CCCO1)NC[C@@H]1CCCO1 40073340 IBNBEFSEMTVQRU-QWRGUYRKSA-N 227.304 1.241 0 40 BDAB O[C@H]1CN=C2Sc3ccccc3N2C1 321260 RMOCCIBDJTVHGP-ZETCQYMHSA-N 206.270 1.329 0 40 BDAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1C[C@H]2C=C[C@H]1C2 100979347 CBOPDPLNZCSSRG-XKNYDFJKSA-N 235.283 1.130 0 40 BDAB O=C1CSC(=O)N1CNc1cccnc1 1514137 KJEHIRDWPPLUEM-UHFFFAOYSA-N 223.257 1.146 0 40 BDAB COc1cc(NC(C)=O)c2nccnc2c1 1593217 ATBLTWYRTPYSFA-UHFFFAOYSA-N 217.228 1.597 0 40 BDAB CC(C)(C)c1ccc(CNC(=N)N)cc1 60055025 ZFJZOVYIQWROQR-UHFFFAOYSA-N 205.305 1.967 0 40 BDAB CC(C)OC[C@H](C)O[C@@H](C)COC[C@@H](C)O 4404580 KIRAWOHZFACTBT-WOPDTQHZSA-N 234.336 1.602 0 40 BDAB COC(=O)C1=NO[C@@H]2CCCCCC[C@H]12 4269516 JAZIKWSZZFMXNO-DTWKUNHWSA-N 211.261 1.885 0 40 BDAB CCOP(=O)(OCC)[C@H]1COC(=O)C1 4857369 DONOXFUALPZFBV-SSDOTTSWSA-N 222.177 1.568 0 40 BDAB CCc1ccccc1NC(=O)C1=NNC(=O)CC1 6168995 CPGFWHSCGMSPSC-UHFFFAOYSA-N 245.282 1.454 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)[C@@H]1C[C@H]1C 32675880 YKHYTEYVLMWHMB-HZGVNTEJSA-N 207.277 1.631 0 40 BDAB NNc1nc(N)nc2sc3c(c12)CCCC3 523738 RXKFGBHDJTZVBN-UHFFFAOYSA-N 235.316 1.438 0 40 BDAB CCOCCCNC(=O)c1ccc(C)c(N)c1 22172037 CABWZOYZFUDLMS-UHFFFAOYSA-N 236.315 1.734 0 40 BDAB CN[C@H]1CCCN(C(=O)Cc2ccccc2C)C1 53202217 KXFQKLKBVYLNFG-AWEZNQCLSA-N 246.354 1.748 0 40 BDAB COC(=O)[C@@H](C)c1ncc(Br)cn1 498050773 PIIAAOVXELQGMD-YFKPBYRVSA-N 245.076 1.516 0 40 BDAB O=C(NCC1CC1)[C@@H]1COc2ccccc2O1 22971833 UKZSMXQVVOTPEC-LBPRGKRZSA-N 233.267 1.353 0 40 BDAB Cc1cc(C)c2c(=O)ccn(CC(=O)O)c2c1 53994851 DTNDQEJVKOGCIC-UHFFFAOYSA-N 231.251 1.703 0 40 BDAB Cc1ccccc1C(=O)N1CCNC[C@H]1C 54370358 RPFTUXCKTYMTPO-LLVKDONJSA-N 218.300 1.429 0 40 BDAB O=S1(=O)CCCS[C@@H]1c1cccnc1 1273490 WESSSVJXQYMSOO-VIFPVBQESA-N 229.326 1.632 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H](C)C2)nn1C 28576382 SWTGHTLLHVYDBI-VIFPVBQESA-N 221.304 1.601 0 40 BDAB CCn1nccc1CN(C)C(=O)[C@H]1CCCO1 28219284 CZOUKTFDVJCYFN-LLVKDONJSA-N 237.303 1.040 0 40 BDAB O=C(NC1CC1)c1csc(-n2cccc2)n1 44448463 CBMIWAAXEXALJZ-UHFFFAOYSA-N 233.296 1.826 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(C)oc1C 27470905 PVDVDVRXJZFPMX-SSDOTTSWSA-N 211.261 1.661 0 40 BDAB CCO[C@H](C)C(=O)NCc1ccnc(OC)c1 58151213 FSDGIGROFAKGNH-SECBINFHSA-N 238.287 1.131 0 40 BDAB CC(C)c1noc(CCC(=O)NCC2CC2)n1 36390898 DDADFTDSTGDEFJ-UHFFFAOYSA-N 237.303 1.652 0 40 BDAB O=C(O)[C@@H](NCc1ccccc1)c1cccnc1 37952428 MMEJWQXNQYGPFT-ZDUSSCGKSA-N 242.278 1.997 0 40 BDAB biogenic,in-vitro O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H]1CCCO1 408668848 FNCJWQBTSPFUFG-HHHUOAJASA-N 249.310 1.197 0 40 BDAB CC(C)(C)OC(=O)[C@@H](O)Cc1ccccc1 38284127 GMYNKCIZSNJVEE-NSHDSACASA-N 222.284 1.932 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(-n2nccn2)nc1 69843375 IBNMQLRJSCUUMB-PSASIEDQSA-N 243.270 1.257 0 40 BDAB Nc1cc(CC(=O)O)ccc1Br 4203227 ZXILEAOKEWUNEJ-UHFFFAOYSA-N 230.061 1.658 0 40 BDAB COCCOc1ccc(Cl)cc1N 6678519 HZDNETPVJJWZNB-UHFFFAOYSA-N 201.653 1.947 0 40 BDAB CN(C(=O)[C@H]1CCCO1)c1ccccc1 6625561 BIYCXPJPWIGSTN-LLVKDONJSA-N 205.257 1.828 0 40 BDAB CC(=O)NCCOc1cc(C)ccc1C 4727573 AYAKTKJZEOSJHS-UHFFFAOYSA-N 207.273 1.818 0 40 BDAB Clc1cnc(NC[C@@H]2CCCO2)nc1 93536284 LDVQPZIOMTZQSX-QMMMGPOBSA-N 213.668 1.721 0 40 BDAB NC(=O)[C@@H]1CCCC[C@H]1NC[C@@H]1CCCCO1 97103574 WAHHPEMMEVDRLM-QJPTWQEYSA-N 240.347 1.189 0 40 BDAB Nc1nc([C@@H]2CCCN2)cc(C(F)(F)F)n1 72343664 SVTJUBVUWZZTMG-YFKPBYRVSA-N 232.209 1.502 0 40 BDAB Cc1ocnc1CNC(=O)[C@@H]1CC[C@@H](C)O1 95450893 NYJXLUQJBCMFCP-XCBNKYQSSA-N 224.260 1.167 0 40 BDAB COCc1nn(CCc2cccs2)c(=O)o1 95990898 VRZGQWXWZGRMLF-UHFFFAOYSA-N 240.284 1.287 0 40 BDAB CC[C@H]1NCCC[C@]12CCC(=O)N2CCOC 306128660 HHRCGDMPEFKUFH-YPMHNXCESA-N 240.347 1.156 0 40 BDAB COC(=O)c1cc(F)ccc1Cn1ccnn1 128052771 JJNXJSKCYSBRIS-UHFFFAOYSA-N 235.218 1.252 0 40 BDAB Cc1ccnc(NC(=O)c2cc(C)on2)c1 32610265 CVJXOQCJPDXJJX-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB O=C1O[C@H](P(=O)(O)O)c2ccccc21 34334276 FCWLIFWRJMCIAC-MRVPVSSYSA-N 214.113 1.033 0 40 BDAB Cc1cc(N[C@H](C)CC(=O)O)nc(C)n1 37756719 XKZGCJIOAOYBAU-SSDOTTSWSA-N 209.249 1.369 0 40 BDAB Cc1nnsc1C(=O)NCC(F)(F)F 38488695 MQDTZXDLGAXDMK-UHFFFAOYSA-N 225.195 1.139 0 40 BDAB C[C@@H](NC[C@H]1CCCCN1)c1ccccn1 79438563 JXDZSPWVLSANIJ-VXGBXAGGSA-N 219.332 1.874 0 40 BDAB O=C1C[C@@H]2C[C@H]1N(Cc1ccccc1)C2 77989141 UHQJDHDDODIREF-NWDGAFQWSA-N 201.269 1.850 0 40 BDAB CCCC(=O)N1CC[C@@H](c2ccnc(C)n2)C1 72361208 XOXHIYJXQWXGLS-LLVKDONJSA-N 233.315 1.901 0 40 BDAB CN(C[C@@H](O)CNC1CC1)C1CCCCC1 36950402 FHOSPTNVHXYWAO-ZDUSSCGKSA-N 226.364 1.364 0 40 BDAB CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H](C)C1 34689301 QYFKHMNKZMJIHM-AXFHLTTASA-N 212.337 1.618 0 40 BDAB COc1ccc2c(c1)CC[C@H]1NCCO[C@H]21 37405150 YQSJWXYFWHZSEU-CHWSQXEVSA-N 219.284 1.671 0 40 BDAB C[S@](=O)c1nncn1[C@@H]1C=CCCC1 78995912 PRRZJDGLYPAQEB-XLKFXECMSA-N 211.290 1.297 0 40 BDAB COC(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1 39602638 VSNXKSFFZDSGMY-DTWKUNHWSA-N 212.632 1.953 0 40 BDAB C[C@H](O)[C@@H](O)C[C@H]1OCc2c(O)cccc21 34212616 VWNBIHJYLBWFKS-CQFDHEJISA-N 224.256 1.095 0 40 BDAB biogenic,in-vitro CCNC[C@@H](O)c1ncccc1Br 217529783 AZZDBMOKRAXVJB-MRVPVSSYSA-N 245.120 1.487 0 40 BDAB COC[C@H](C)OC(=O)c1c(C)nn2cccnc12 73834606 FWWJEAJNMKYSOA-QMMMGPOBSA-N 249.270 1.229 0 40 BDAB Fc1cccc(CNC[C@H]2CCCN2)c1 72202926 YDAFAKBGAQYRFL-GFCCVEGCSA-N 208.280 1.667 0 40 BDAB O=C(O)C(=O)c1c[nH]c2ccc(F)cc12 82378336 BUUWYPUCENIMIQ-UHFFFAOYSA-N 207.160 1.574 0 40 BDAB Cn1cc(C(=O)NCc2ccccc2)ccc1=O 40538961 ZSTWLFJMKFXIBR-UHFFFAOYSA-N 242.278 1.315 0 40 BDAB CCOC(=O)[C@@H](N)C1CCC(F)(F)CC1 95774672 KQQNGTCKYDTLDL-QMMMGPOBSA-N 221.247 1.702 0 40 BDAB CS(=O)(=O)[C@H]1C[C@H]1c1ccc(F)cc1 96510137 FXGGLOLGXPAIFL-UWVGGRQHSA-N 214.261 1.726 0 40 BDAB CC(C)[C@@H]1CN(C(=O)[C@H]2CCCO2)CCO1 95465950 ZTAHEAGXRLMMGI-MNOVXSKESA-N 227.304 1.049 0 40 BDAB c1cc(N2CCCCC2)nc([C@H]2COCCN2)n1 96218369 YQVVOLNRWJYDJN-LLVKDONJSA-N 248.330 1.128 0 40 BDAB CC(C)(C)NC(=O)c1cccc(N)c1O 91365385 IXHQKPUFSHTIKZ-UHFFFAOYSA-N 208.261 1.503 0 40 BDAB Cc1nc(OCC(F)(F)F)cc(C(=O)O)n1 96524183 UWUIIFPLUARQIS-UHFFFAOYSA-N 236.149 1.424 0 40 BDAB OCCn1ccc(NCc2ccc(F)cc2)n1 256050021 CIRZRDFNXHOYCA-UHFFFAOYSA-N 235.262 1.627 0 40 BDAB CC(C)N(CCOCCO)[C@@H]1C=CCCC1 252510062 ZAYQIRMWSWZDKG-CYBMUJFWSA-N 227.348 1.814 0 40 BDAB CCn1cc(-c2noc([C@@H]3CCCN3)n2)c(C)n1 575410857 NMWOXDYHUJQHKR-JTQLQIEISA-N 247.302 1.686 0 40 BDAB CCCC(=O)N1CC2(C[C@@H](OC)CS2)C1 575402384 BXLFIMUTPPEXAQ-SECBINFHSA-N 229.345 1.519 0 40 BDAB Cc1cn(C)nc1CN1CC2(C1)CC(F)(F)C2 930128319 LLVNAMQXEHXVQB-UHFFFAOYSA-N 241.285 1.960 0 40 BDAB Cn1c([C@@H](N)C2CC2)nc2ccccc21 54501707 CFWVBKUOKSKEOC-NSHDSACASA-N 201.273 1.983 0 40 BDAB in-vitro CN1CC[C@]2(CCCNC2)C(F)(F)C1 84239656 IPMZHIOFIYEWIK-VIFPVBQESA-N 204.264 1.327 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)C[C@@H]21 76674327 LCSSPFSWPPGTQU-SCZZXKLOSA-N 225.288 1.975 0 40 BDAB Nc1nnc(SCC(=O)c2ccco2)s1 5752633 WVRSLVMBEGCQBM-UHFFFAOYSA-N 241.297 1.688 0 40 BDAB CC(=O)c1ccc(NC(=O)[C@@H]2CCOC2)nc1 95444906 HPRWIYNUPNVWJV-SNVBAGLBSA-N 234.255 1.259 0 40 BDAB Nc1nc(OC(F)(F)F)ccc1C(=O)O 238669503 HGYWWHNRJQKAHQ-UHFFFAOYSA-N 222.122 1.261 0 40 BDAB O=C(NCCn1cccn1)c1ccc(O)cc1 32611076 DHGSCGUDCNJOBR-UHFFFAOYSA-N 231.255 1.019 0 40 BDAB O=C(Cc1cccc(F)c1)N1C[C@H]2C[C@H]1CO2 371754061 RNWJNQXYSPQPTA-NWDGAFQWSA-N 235.258 1.368 0 40 BDAB Cc1ccc(Sc2ccc3nnnn3n2)cc1 12997363 SNVRKSSSXVEWAA-UHFFFAOYSA-N 243.295 1.979 0 40 BDAB CCCC[C@@]1(O)Oc2ccccc2NC1=O 16637727 FYRXFJYKPFNNIZ-GFCCVEGCSA-N 221.256 1.896 0 40 BDAB CC(=O)N1CC[C@@H](Cc2nccnc2Cl)C1 205700542 MADKMUXJZVTZSP-VIFPVBQESA-N 239.706 1.541 0 40 BDAB O=C1c2ccccc2C(=O)N1[C@H]1CCCNC1 19513200 POAZMSVKCTYEPJ-VIFPVBQESA-N 230.267 1.035 0 40 BDAB CC(=O)N1CCC(NCc2ccccc2)CC1 34994475 RMISNISLNWYSJU-UHFFFAOYSA-N 232.327 1.787 0 40 BDAB Cc1nnc(NC(=O)CC[C@@H]2CCCO2)s1 31877571 WQTBZXDVXPOMSH-QMMMGPOBSA-N 241.316 1.744 0 40 BDAB CN(C)CCNC(=O)CCc1ccc(F)cc1 62065718 LNRKQEUFFXJSBU-UHFFFAOYSA-N 238.306 1.436 0 40 BDAB CN(c1ccc2ccccc2n1)[C@@H]1COC[C@@H]1O 343636687 UOIFKYYLIHOWNV-OLZOCXBDSA-N 244.294 1.431 0 40 BDAB COc1ccc(OC)c(OC)c1C[C@@H](C)N 1731511 OASZJWLOOFXASO-MRVPVSSYSA-N 225.288 1.602 0 40 BDAB C[C@@H](c1cccc(Cl)c1)S(N)(=O)=O 50350170 QONDEGVSBCFWMQ-LURJTMIESA-N 219.693 1.690 0 40 BDAB in-vitro Cc1noc2ncc(C(=O)NC3CC3)cc12 30859844 JIPWLTPBSDRQGE-UHFFFAOYSA-N 217.228 1.423 0 40 BDAB Cc1ccccc1-c1nc(N)nc(N)n1 90332 LLHWSBXZXJXVPL-UHFFFAOYSA-N 201.233 1.011 0 40 BDAB C[C@@H](Cc1cccs1)NC(=O)[C@H]1CCCO1 40510201 AVQZLYGSKKONSZ-GXSJLCMTSA-N 239.340 1.974 0 40 BDAB CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 268899 STTFHSQLULQTBA-MRVPVSSYSA-N 218.256 1.770 0 40 BDAB O=C(NC1CCCCC1)N1CCS(=O)CC1 71913587 HMQVNHKEXOUOLF-UHFFFAOYSA-N 244.360 1.093 0 40 BDAB O=C(NCCc1c[nH]cn1)c1ccc(F)cc1 6554021 PBHJQIIPRKQOHS-UHFFFAOYSA-N 233.246 1.521 0 40 BDAB O=C1C(=O)N(CCN2CCCC2)c2ccccc21 6760240 UFKLQBKTDDSSKD-UHFFFAOYSA-N 244.294 1.312 0 40 BDAB Cc1cc(C)n2ncc(C(=O)N(C)C)c2n1 32795729 KVTKFTFRFLWDTQ-UHFFFAOYSA-N 218.260 1.048 0 40 BDAB CN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN1 32888271 OUFKONJEGHNBMU-LBPRGKRZSA-N 236.290 1.536 0 40 BDAB CCOc1ccc(CNC(C)(C)CO)cc1 8324059 NVGHESRFPKSWOK-UHFFFAOYSA-N 223.316 1.946 0 40 BDAB CCOc1ccc(N[C@@H](C)C(=O)O)cc1 8702700 LDYKQAMDUAMLRP-QMMMGPOBSA-N 209.245 1.970 0 40 BDAB CSC[C@@H](C)C(=O)Nc1cc(C)n[nH]1 71904774 CGBYVBRMCSKEGI-ZCFIWIBFSA-N 213.306 1.656 0 40 BDAB O=C(OC[C@H]1CCCO1)[C@H]1C[C@H]2C=C[C@H]1C2 100042281 UBCPWLMQVDVFGE-YFKTTZPYSA-N 222.284 1.921 0 40 BDAB c1csc(-c2nnc3n2CCNC3)c1 53709399 JSAMXGKEXVCNLL-UHFFFAOYSA-N 206.274 1.110 0 40 BDAB O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@]45[C@@H]3C3C6[C@@H](C=C[C@H]64)[C@]15[C@H]32 104290597 KCTVTMCORKVROT-IIUVRUIUSA-N 242.318 1.042 0 40 BDAB Clc1cccc(-n2cnnn2)c1N1CCCC1 12428407 OGIPGNSOYIFFIU-UHFFFAOYSA-N 249.705 1.916 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@@H]1C(=O)O 37516693 CNOZONPJLKRAJD-MIMYLULJSA-N 245.278 1.685 0 40 BDAB CCCNC(=O)c1cc(OC)c(OC)cc1N 20155463 FFGJLYBLPOOYNO-UHFFFAOYSA-N 238.287 1.426 0 40 BDAB CCO[C@]12CO[C@]3(C)[C@@H]1CC[C@]3(C)C2=O 100983523 NXGNKWFQMYUJNF-JTLRNRKASA-N 210.273 1.550 0 40 BDAB Cn1ccc(NC(=O)CCOc2ccccc2)n1 44871955 DCUOWOPFJOOJLP-UHFFFAOYSA-N 245.282 1.828 0 40 BDAB O[C@H](CNC1CCOCC1)c1ccccc1F 37893091 QXECRANRYNEODQ-CYBMUJFWSA-N 239.290 1.628 0 40 BDAB c1ccc(CNc2ccc3nnnn3n2)cc1 12747316 HPFUQZCGJYYDEN-UHFFFAOYSA-N 226.243 1.131 0 40 BDAB O=C1CCC[C@H](N2C(=O)c3ccccc3C2=O)C1 62152618 OGGPZZFCSMEQJG-VIFPVBQESA-N 243.262 1.794 0 40 BDAB NCCCn1ccnc1-c1ccccc1 12953711 WLRMVXCQYGCPLF-UHFFFAOYSA-N 201.273 1.899 0 40 BDAB COC(=O)/C=C1\COc2cc(O)ccc21 71621499 WAYZUAFLMLFPIM-QPJJXVBHSA-N 206.197 1.341 0 40 BDAB Cc1ccc2[nH]c(N3CCN(C)CC3)nc2c1 5013411 PRXJRQGRALJKMP-UHFFFAOYSA-N 230.315 1.623 0 40 BDAB Cc1ccccc1CNC(=O)/C=C\C(=O)O 6174249 BKKZQNWPXQGNMN-SREVYHEPSA-N 219.240 1.252 0 40 BDAB OCCCN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 110662721 UZOSDLIXRVFDFT-MELADBBJSA-N 238.375 1.175 0 40 BDAB CCCc1cc(=O)[nH]c([C@](C)(N)CC)n1 70039502 QAQAYROSXZVDCQ-LLVKDONJSA-N 209.293 1.306 0 40 BDAB CC(C)Cn1ncc(Br)c1C(=O)O 20313847 GEZZVNZLYRAMJL-UHFFFAOYSA-N 247.092 2.000 0 40 BDAB O=C(c1ccon1)N1C[C@@H]2CCCC[C@H]2C1 89885159 KDLABIXQMNWXMB-UWVGGRQHSA-N 220.272 1.937 0 40 BDAB CC(C)(O)[C@@H](Oc1ccccc1)C(=O)O 75619122 PELCOGJEMHVRGX-VIFPVBQESA-N 210.229 1.290 0 40 BDAB in-vitro C[C@H](O)CCN(C)Cc1cscn1 76089568 GIBRFHMZEHJMLC-QMMMGPOBSA-N 200.307 1.346 0 40 BDAB CCOC(=O)c1cnc(Cl)nc1OC 77011346 SITLDRDUSPWTPL-UHFFFAOYSA-N 216.624 1.315 0 40 BDAB COCCN(C)[C@H]1CCC[C@@H]1SC 78947979 LSAVTPCOLLMQLE-UWVGGRQHSA-N 203.351 1.849 0 40 BDAB CC[C@@H](C)NC(=O)NCC(C)(C)C(=O)OC 84722140 LZONTYGGOBRDGR-MRVPVSSYSA-N 230.308 1.283 0 40 BDAB NC(=O)NCCSCc1ccnc(Cl)c1 95468910 ODHJDBHYBHTWBC-UHFFFAOYSA-N 245.735 1.637 0 40 BDAB C[C@@H](C(=O)O)N(C)CCc1ccc2c(c1)CCO2 88103014 TUBMFSJONHGGIH-JTQLQIEISA-N 249.310 1.569 0 40 BDAB CC(=O)N1CCOC[C@H]1Cc1ccccc1 74907710 NWYSNMDIVGGZNS-CYBMUJFWSA-N 219.284 1.476 0 40 BDAB OC[C@@H](O)CSc1cccc(Cl)c1 75104946 VPTBOZMRABCQPY-MRVPVSSYSA-N 218.705 1.785 0 40 BDAB Cc1cccc(N2Cc3nnc(O)n3C2=O)c1 1547201108 KJENPBOAUCIKGZ-UHFFFAOYSA-N 230.227 1.280 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cnn(C)c2)C1 32747737 BHXAFANTPZXSGD-NXEZZACHSA-N 221.304 1.538 0 40 BDAB O=C(CCn1cncn1)N1CCc2ccccc21 32873929 KGYQUXWOIWLUMI-UHFFFAOYSA-N 242.282 1.258 0 40 BDAB CCOC(=O)c1ccc(-n2cnnc2)cc1 35570049 KZQIXWIGCXTIHO-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB CC[C@@](C)(Nc1ccccc1)[C@@H](CN)CO 72210371 MNVSZBWXJWTAFU-WCQYABFASA-N 222.332 1.834 0 40 BDAB CCOC(=O)c1c(OC)cc(OC)cc1OC 43503704 FVMZPDGHRFORBF-UHFFFAOYSA-N 240.255 1.889 0 40 BDAB C[C@H](CC(=O)N1CCC[C@@H](CN)C1)n1cccc1 521202881 UUAISPINBZICAM-OLZOCXBDSA-N 249.358 1.637 0 40 BDAB S=C(NC1CC1)N1CCSCC1 136036809 YMTBBMFAAFSQNL-UHFFFAOYSA-N 202.348 1.072 0 40 BDAB COCc1c(C(=O)O)n[nH]c1Br 225808069 QZSOEZMJHFVBLV-UHFFFAOYSA-N 235.037 1.017 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]1(C(=O)O)C2 221804814 DPGUEWVPLHCLQO-PELKAZGASA-N 241.287 1.861 0 40 BDAB O=C(O)[C@H]1NCC[C@@H]1c1ccc(Cl)cc1 84016678 LNGZYRIUCRXHCD-ZJUUUORDSA-N 225.675 1.870 0 40 BDAB CCOC(=O)c1cccnc1N1CCCC1 44713509 JMHRYTAKWZLIIU-UHFFFAOYSA-N 220.272 1.859 0 40 BDAB O=C(O)[C@H](F)Oc1cc(F)cc(F)c1F 199900724 UWGDMUIOJLYHMF-SSDOTTSWSA-N 224.109 1.863 0 40 BDAB CN[C@H]1CCN(C(=O)Cc2cccs2)C1 84498414 FUIDFDHBHLPZRW-VIFPVBQESA-N 224.329 1.111 0 40 BDAB CCOC(=O)c1[nH]c2nc(C)cc(C)c2c1N 43220525 NJIMUKWIUWYZJO-UHFFFAOYSA-N 233.271 1.939 0 40 BDAB CN1CCC[C@@](O)(CN(C)Cc2ccco2)C1 41124069 MAKMUVKZIONCES-ZDUSSCGKSA-N 238.331 1.168 0 40 BDAB CC[C@H](C(N)=O)N1CCCC(C)(C)CC1 87658944 ICJZCOMHNUPLFJ-SNVBAGLBSA-N 212.337 1.762 0 40 BDAB CSc1ccc(C2=NO[C@H](CN)C2)cc1 222549961 YONZMYDRVVTDEC-VIFPVBQESA-N 222.313 1.860 0 40 BDAB CCOC(=O)c1cnn2ccc(NC(C)=O)cc12 75170955 JQXMKPGZZSMADO-UHFFFAOYSA-N 247.254 1.469 0 40 BDAB COc1cccc(OC)c1CCC(=O)NC1CC1 225993677 SKNKGYQGSYOXGP-UHFFFAOYSA-N 249.310 1.915 0 40 BDAB CO[C@@H](Cc1cccc(Cl)c1)C(=O)O 220986889 DDXXXGODKCBRGP-VIFPVBQESA-N 214.648 1.982 0 40 BDAB O=C1NCc2nc(Br)ccc21 238017874 WQEDXSTUDPENAL-UHFFFAOYSA-N 213.034 1.088 0 40 BDAB Cc1cc(N)nc(S[C@@H]2C[C@@H](C)OC2=O)n1 48397732 POHCIFUZPHSGLG-RNFRBKRXSA-N 239.300 1.163 0 40 BDAB CCc1nn(C)cc1NC(=O)CN(CC)CC 91164323 XAQOMSIOPWEUFM-UHFFFAOYSA-N 238.335 1.263 0 40 BDAB COc1ccc(OC)c2nc(C)cnc12 98175262 RAPVTPIWLQXINI-UHFFFAOYSA-N 204.229 1.955 0 40 BDAB c1ccc(CN2CCC[C@@]3(CNCCO3)C2)nc1 96226819 UBQSDDNENFMEHT-CQSZACIVSA-N 247.342 1.036 0 40 BDAB O=NCNCCCC(=O)c1cccnc1 98088058 UPAPMNCQXRTGHN-UHFFFAOYSA-N 207.233 1.358 0 40 BDAB CC(C)Cn1cc([C@@H]2C[C@H]2C(=O)O)cn1 96509122 IOIRLXQTYQZJQA-VHSXEESVSA-N 208.261 1.727 0 40 BDAB COC(=O)c1ncccc1N1CCCCC1 95415881 UYSZXMMVLSNYJL-UHFFFAOYSA-N 220.272 1.859 0 40 BDAB Cc1ccc(CO)nc1Br 95830290 IZHRFMNZOHANHH-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB COCCN1C(Cl)=N[C@H]2CCCC[C@H]21 95620220 ZLVSSZUQQRGSIT-DTWKUNHWSA-N 216.712 1.854 0 40 BDAB Cc1cncc(CO[C@H]2CCOC3(CNC3)C2)c1 247878765 BMSUUZHFCWOAGH-ZDUSSCGKSA-N 248.326 1.428 0 40 BDAB CCCn1nc(C)cc1CNc1ccn(C)n1 256050477 FDNKWRZOWJYXGS-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB COC[C@H](C)C(=O)N1CCCc2cccc(O)c21 182948905 RLQJIOSSFIIUBG-JTQLQIEISA-N 249.310 1.954 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1[C@H]2C(=O)O 299738107 ICEBNUREWSCJKO-CIUDSAMLSA-N 241.287 1.717 0 40 BDAB Cc1ccc(Cn2cnn(C)c2=O)cc1C 390835162 FOGZULZRLFIFHA-UHFFFAOYSA-N 217.272 1.247 0 40 BDAB COc1cccc(CN2C[C@H](CN)CC2=O)c1 70493189 PBTZMQILYYLKOG-NSHDSACASA-N 234.299 1.002 0 40 BDAB Nc1cc(F)ccc1S(=O)(=O)C(F)F 88064490 IWVLUKPUVMXVAC-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB Cc1cncc(C(=O)N2CCC[C@H](C)[C@@H]2CN)c1 88451720 WPVFLEOCHIBPPL-AAEUAGOBSA-N 247.342 1.589 0 40 BDAB COc1cnc(C(F)(F)F)cc1C=O 169804928 BURQGBXYNCOZSO-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB Cn1c([P@@](C)(=O)O)nc2ccccc21 195528743 UKISUBKWDNOAHT-UHFFFAOYSA-N 210.173 1.099 0 40 BDAB COC[C@H](O)CN[C@@H](C)Cc1ccccc1C 97228426 FZZQYQMZAAONDL-GXTWGEPZSA-N 237.343 1.523 0 40 BDAB Nc1cc2c(cc1S(=O)(=O)O)CCC2 39268422 QTPUGPGPWPDKDV-UHFFFAOYSA-N 213.258 1.004 0 40 BDAB in-vitro Nc1cc(-c2ccc3nccn3c2)no1 1857794309 BISAJROMXZUAJX-UHFFFAOYSA-N 200.201 1.572 0 40 BDAB c1nc(C[C@H]2CCNC2)cc(-c2nccs2)n1 205690665 AFPVFVDFJDBHET-SECBINFHSA-N 246.339 1.752 0 40 BDAB CCCCCNc1ncnc2c1cnn2C 1562361 JUXQDEWLGHBRQT-UHFFFAOYSA-N 219.292 1.965 0 40 BDAB C[C@H]1C[C@H](O)[C@H](C)CN1C(=O)c1ccccc1 4714325 GXJNSARMQFFFQL-MDZLAQPJSA-N 233.311 1.918 0 40 BDAB O=C(NC1=NCCS1)C(Cl)(Cl)Cl 5329753 WGRPDJQBVFQPDQ-UHFFFAOYSA-N 247.534 1.576 0 40 BDAB COc1ccccc1OCC(=O)NCC(C)C 5380526 ZUEQBZJRQBWPIM-UHFFFAOYSA-N 237.299 1.846 0 40 BDAB COCCCNC(=O)c1cccc(OC)c1 5511697 SVIWPFCHBRMVAB-UHFFFAOYSA-N 223.272 1.462 0 40 BDAB COCCNC(=O)Cc1ccc(OC)cc1 5511765 LTYRDCDEBFMSQR-UHFFFAOYSA-N 223.272 1.000 0 40 BDAB CCN(CC)CC[C@@H](CN(C)C)C(C)=O 5572982 DBLBQOUFFYCZBL-LBPRGKRZSA-N 214.353 1.485 0 40 BDAB c1cncc(-c2n[nH]c(C3CCNCC3)n2)c1 12114031 DFPRLLXWEWTIII-UHFFFAOYSA-N 229.287 1.334 0 40 BDAB CCOC(=O)[C@H](C)Oc1ccc(C=O)cc1 13915437 LGKWYOQEGGBNPN-VIFPVBQESA-N 222.240 1.830 0 40 BDAB COc1cccc([C@@H](O)C2CCNCC2)c1 19674945 XILQNTZEDHMQDT-ZDUSSCGKSA-N 221.300 1.728 0 40 BDAB COc1cc(F)c([N+](=O)[O-])cc1C(C)=O 201428129 CAWGDJHLJNLXPX-UHFFFAOYSA-N 213.164 1.945 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@H]1[C@@H]2C(=O)O 205957789 YYPAAJPKVQFPKB-PRJMDXOYSA-N 227.260 1.326 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2[C@H](N)[C@H]21 306885328 NKLUMVARBVWVMR-KDXUFGMBSA-N 212.293 1.247 0 40 BDAB CC(=O)N1CCCc2cc(C(=O)O)ccc21 19722819 YUNHOVXBDRYDFL-UHFFFAOYSA-N 219.240 1.684 0 40 BDAB in-vitro C[C@H]1CCC[C@H](C)C1NCC(=O)N(C)C 37207488 GFKOSIOKDFJDIZ-UWVGGRQHSA-N 212.337 1.489 0 40 BDAB Cc1nc(CN2C[C@@H](C)S[C@H](C)C2)no1 75891253 CKZBWLGVSLIZEJ-HTQZYQBOSA-N 227.333 1.704 0 40 BDAB Cc1ccccc1OCc1nncn1C 40545867 SKOSFGGLTDKRKK-UHFFFAOYSA-N 203.245 1.703 0 40 BDAB C[C@@]1(O)C[C@]2(C)N(O)[C@H]3CCCC[C@@H]3N2O1 4863274 BNONAEFSRJRCND-MMWGEVLESA-N 228.292 1.064 0 40 BDAB NC[C@@]12C[C@@H]3C[C@@H](C[C@@](C(=O)O)(C3)C1)C2 231943370 RLRLGCOWSAGSMP-CDJYRKNRSA-N 209.289 1.616 0 40 BDAB O=C(O)CCC(=O)CC(=O)c1ccccc1 100009416 RYHMWKGXNUBZPO-UHFFFAOYSA-N 220.224 1.693 0 40 BDAB N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F 20285478 OCZXOWATVOYDFC-IUCAKERBSA-N 219.206 1.480 0 40 BDAB in-vitro Cc1cc(C(=O)O)ccc1N1CCNC1=O 20213298 HKGJEHJBTKZCQW-UHFFFAOYSA-N 220.228 1.223 0 40 BDAB in-vitro CCn1cc(C(=O)CC(=O)C(F)(F)F)cn1 100497226 NQTDLJFJINBGQG-UHFFFAOYSA-N 234.177 1.607 0 40 BDAB CCSc1nnc(-c2ccccc2)n1N 194089 IALINWCFMALTFX-UHFFFAOYSA-N 220.301 1.771 0 40 BDAB COC(=O)CN(C)[C@H](C)c1ccc(F)cc1 40474019 BKCKCUSNNHNWOI-SECBINFHSA-N 225.263 1.992 0 40 BDAB CC(=O)N[C@@H](C)[C@H]1COc2ccccc2O1 186729 FQPOIQSYWSMMRP-QPUJVOFHSA-N 221.256 1.351 0 40 BDAB CC[C@H](C)NC(=S)NC(=O)c1ccco1 3257762 XGVGSSFDWOLADP-ZETCQYMHSA-N 226.301 1.682 0 40 BDAB c1ccc(N[C@H](c2ccco2)n2cncn2)nc1 32137662 QVBINUBRDCMIJS-LBPRGKRZSA-N 241.254 1.925 0 40 BDAB CC(C)N(C[C@H](O)CO)C1CCCCC1 7157502 FAHMNDTXNHJQNT-LBPRGKRZSA-N 215.337 1.383 0 40 BDAB C[C@H](c1cnccn1)N1CCCC[C@H]1CO 101682082 FSSCFFPPZZZSSI-MNOVXSKESA-N 221.304 1.384 0 40 BDAB CC(=O)NCCc1cccc2cccnc12 29454900 MHEAQZHXFPRAPN-UHFFFAOYSA-N 214.268 1.913 0 40 BDAB C[C@@H]1CN(C)[C@H](C)C[C@@H]1NCCc1ccccn1 36907785 LXSCDXAHRNDHAW-NFAWXSAZSA-N 247.386 1.942 0 40 BDAB CC[C@H]1CCCCN1C(=O)c1cnn(C)c1 32747684 RNLNORGFYUGYRK-NSHDSACASA-N 221.304 1.825 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1ccc(=O)[nH]c1 32817668 BZXQBLOSPXOSON-VIFPVBQESA-N 246.266 1.329 0 40 BDAB NCc1ccc(NC(=O)c2ccncc2)cc1 21956480 WOFMFGNRCVFEBS-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB in-vitro O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nccs1 100492283 LCKNJCZOPSAXKE-YUMQZZPRSA-N 234.280 1.599 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@@H]2CN)cc1 104315194 GRWKKIIODVARMF-CYBMUJFWSA-N 232.327 1.812 0 40 BDAB O=C(NCc1ccc(F)cc1)c1csnn1 1361028 IAUPVNRMLUXSQQ-UHFFFAOYSA-N 237.259 1.607 0 40 BDAB CC(C)C[C@]1(c2ccccc2)NC(=O)NC1=O 1684229 SYVOCCKCQWJPAH-CYBMUJFWSA-N 232.283 1.767 0 40 BDAB in-vitro O=C(O)C(Cc1cccs1)C(=O)O 1671208 PGGOEUVKDHKGKQ-UHFFFAOYSA-N 200.215 1.076 0 40 BDAB in-vitro CCO[C@@H](CN)c1ccc2c(c1)OCCO2 62711893 URLHMZDLAUWGOM-LBPRGKRZSA-N 223.272 1.494 0 40 BDAB CNCCN(C)Cc1ccc2c(c1)CCC2 70063444 CGBWMHJYWOVYDM-UHFFFAOYSA-N 218.344 1.827 0 40 BDAB CCC1CCN(c2ncnc3[nH]ncc23)CC1 48325418 OBKVTXGXALJAKS-UHFFFAOYSA-N 231.303 1.979 0 40 BDAB CNC(=O)[C@@H](C)SCc1cc(C)on1 48675370 UWMADIYGCSSQDK-SSDOTTSWSA-N 214.290 1.351 0 40 BDAB Cc1ccccc1[C@@H]1CCCN1C(=O)C1CNC1 91412285 ZMWWYKSGCZXEQE-AWEZNQCLSA-N 244.338 1.878 0 40 BDAB CCN1C(=O)N/C(=C/c2ccc(O)cc2)C1=O 409225734 OKLQJVAMXCOPGF-JXMROGBWSA-N 232.239 1.305 0 40 BDAB Cc1cc(CN[C@@H](C)Cn2cccn2)no1 69434540 QVKUZNGSJOUXIV-VIFPVBQESA-N 220.276 1.358 0 40 BDAB Cc1csc([C@H](C)N2CCNCC2)n1 49815044 HPXWOHLQSZGUPU-VIFPVBQESA-N 211.334 1.418 0 40 BDAB in-vitro COc1ccc(NC(=O)CCCO)cc1 4739561 HJBQTNVCZKDJEN-UHFFFAOYSA-N 209.245 1.406 0 40 BDAB Cc1ccc(C(=O)NC[C@@H]2CCCNC2)cc1 19276833 PBZRSXZRJDXLLM-GFCCVEGCSA-N 232.327 1.724 0 40 BDAB COCC1=NN(c2ccccc2)C(=O)C1 18249834 WMGGKXZLAROCKD-UHFFFAOYSA-N 204.229 1.426 0 40 BDAB Cc1ccccc1NC(=O)C1CCNCC1 19412713 NMXGZFHCTDBEMG-UHFFFAOYSA-N 218.300 1.933 0 40 BDAB Cc1cccc(N(CCO)CCC(=N)N)c1 26898034 UVDRIGVPVLDHSK-UHFFFAOYSA-N 221.304 1.120 0 40 BDAB CCc1nsc(NCc2cc[nH]n2)n1 83654126 SPIKEHGXEPTKQW-UHFFFAOYSA-N 209.278 1.436 0 40 BDAB CCNC(=O)C1(NC(=O)OC(C)(C)C)CC1 89977381 QFQOKXLILVZKMR-UHFFFAOYSA-N 228.292 1.180 0 40 BDAB CSc1nccn1Cc1noc(C2CC2)n1 97083795 YCBYSCBDAIIFES-UHFFFAOYSA-N 236.300 1.914 0 40 BDAB CCOc1nn(C)c2cc(C=O)ccc12 114166283 IULJUHNUFKTBIA-UHFFFAOYSA-N 204.229 1.785 0 40 BDAB NS(=O)(=O)Cc1c(F)cccc1Cl 37981265 HZXUSJFMOMJRJX-UHFFFAOYSA-N 223.656 1.268 0 40 BDAB in-vitro Cc1cc([C@H]2CCCN2C(=O)[C@@H]2CCCN2)on1 37820257 RZCVOCKESCVREI-WDEREUQCSA-N 249.314 1.399 0 40 BDAB CCCn1cc(NCc2ccnn2C)cn1 121719562 SQELBARJEHRTOQ-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB CNCC(=O)N(C)[C@@H](C)c1ccccc1 37495172 LRTACGDUXQZVAS-JTQLQIEISA-N 206.289 1.425 0 40 BDAB CC[C@@H]1CCCCN1C(=O)C1CCNCC1 37083414 ZHKNXBOXQLGSPK-GFCCVEGCSA-N 224.348 1.777 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccccc1OC 217043500 WDEWEEAIKZZIRC-VXGBXAGGSA-N 249.310 1.513 0 40 BDAB c1csc(-c2nc(Cn3ccnn3)no2)c1 128046544 KYDFSAVRRQYLPH-UHFFFAOYSA-N 233.256 1.438 0 40 BDAB COC[C@H](C)NC(=O)NCc1ccc(F)cc1 30987763 FULKSLQLLUXTKF-VIFPVBQESA-N 240.278 1.660 0 40 BDAB C[C@@H](CN)c1ccc(S(C)(=O)=O)cc1 37245790 KTRIMZPQYWSEMI-QMMMGPOBSA-N 213.302 1.152 0 40 BDAB in-vitro CN1CCC[C@@H](c2nccnc2-n2ccnc2)C1 72350491 FYLHNAPUXRZQEA-LLVKDONJSA-N 243.314 1.472 0 40 BDAB CC(=O)N1CCC[C@H](c2noc(C)n2)C1 72348473 NPMOGDYCGUTNBG-VIFPVBQESA-N 209.249 1.104 0 40 BDAB c1nc(OC[C@@H]2CCCN2)c2sccc2n1 51866193 CVNHRAWYTXISCP-QMMMGPOBSA-N 235.312 1.822 0 40 BDAB NC(=O)C(N)(c1ccccc1)c1ccccc1 31659344 HXFAKPJUAWRIIA-UHFFFAOYSA-N 226.279 1.374 0 40 BDAB NC(=O)c1ccc(OC(F)(F)F)c(F)c1 39712912 AFSQMAHZQPJUOF-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB c1nc(NC[C@H]2CCCCN2)cc(NC2CC2)n1 79439587 XYSKXQJGZHXKNQ-LLVKDONJSA-N 247.346 1.605 0 40 BDAB Cc1nc(C)n(Cc2ccc(C(=O)O)o2)n1 41042346 UFAQYSYSWQQLCG-UHFFFAOYSA-N 221.216 1.234 0 40 BDAB NC1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 47845142 PZBJODSAGVQRDZ-FUNVUKJBSA-N 202.301 1.466 0 40 BDAB Cc1nccn1CC(=O)N(C)C1CCCCC1 175530589 CZHJNOMVNBVWDB-UHFFFAOYSA-N 235.331 1.983 0 40 BDAB Nc1nnc(OCc2ccc(Cl)cc2)[nH]1 225970340 VFYMEWBRBPGAGP-UHFFFAOYSA-N 224.651 1.619 0 40 BDAB Nc1c(Br)cnn1-c1ccncc1 87418735 XYWSUXMYIPBLJP-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB Cc1cccnc1Cn1ncsc1=O 195577558 IKUUXMWPOOJEGD-UHFFFAOYSA-N 207.258 1.057 0 40 BDAB COC(=O)[C@@]12C=C[C@H](O1)c1ccccc12 196210898 UIGDBIZVIJCOFX-JQWIXIFHSA-N 202.209 1.696 0 40 BDAB NC[C@H]1CCCCN1Cc1n[nH]c2ccccc12 96523584 XZCRXMGYIPEODM-LLVKDONJSA-N 244.342 1.876 0 40 BDAB Cc1ccc2c(c1)[C@@H](NC(=O)CO)[C@@H](C)C2 96004221 PSGVMCRROWZKJA-ZANVPECISA-N 219.284 1.337 0 40 BDAB CC[C@](NC(=O)c1ccncc1)(C(N)=O)C(C)C 97237922 GXZSOLKCAGGXGZ-CYBMUJFWSA-N 249.314 1.102 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CO 98025456 JHCUAQXGKDRBOU-IUCAKERBSA-N 215.293 1.672 0 40 BDAB COc1ccc(Cn2cccn2)cc1OC 95829490 BGCJTZNRVXFNJI-UHFFFAOYSA-N 218.256 1.949 0 40 BDAB C[C@@H]1CC[C@H](OC(=O)c2cnn(C)c2)C1 97234692 QQSVSQARESGJCR-SCZZXKLOSA-N 208.261 1.766 0 40 BDAB Cn1cnc2nc(C(F)F)nc(Cl)c21 96529534 SNMWNHWHEFQMJX-UHFFFAOYSA-N 218.594 1.954 0 40 BDAB COc1cc(C(=O)O)nn1Cc1ccccc1 96510742 IWUKKIFKIFHMJK-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB O=C(c1ccc(Br)cn1)N1CCC1 95628398 IKOBNRGCSHDXFP-UHFFFAOYSA-N 241.088 1.690 0 40 BDAB CCN1CC[C@H](N)[C@@H](Cc2ccccc2)C1 242495886 GROOQHFRWPFWFN-KBPBESRZSA-N 218.344 1.898 0 40 BDAB CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccc[nH]1)C2 248375577 BBQIXJSZEOHFJN-MVWJERBFSA-N 234.299 1.654 0 40 BDAB CC(C)c1cc(CNCc2cnn(C)c2)n(C)n1 256050591 FQZWUIHTEABUIH-UHFFFAOYSA-N 247.346 1.567 0 40 BDAB COC(=O)C(=O)c1ccc(F)c(C#N)c1 379808647 YHJNBEGHRVGOIR-UHFFFAOYSA-N 207.160 1.053 0 40 BDAB CC(C)(C)OC(=O)N1CCOCCOCC1 675082730 BMSXRVHPTLMSAN-UHFFFAOYSA-N 231.292 1.270 0 40 BDAB CN[C@@H]1CCN(Cc2cnc(C)s2)C[C@H]1C 49714042 IKRARZMUTGSISN-BXKDBHETSA-N 239.388 1.881 0 40 BDAB COC(=O)[C@@H](C)NC(=O)NC1CCCCC1 6468793 FYNMUXXVCHIBHJ-MRVPVSSYSA-N 228.292 1.180 0 40 BDAB CCCCC1(CCC)C(=O)NC(=S)NC1=O 5554671 WQBLKQSFFMEWCG-UHFFFAOYSA-N 242.344 1.494 0 40 BDAB c1ccc2c(c1)nnn2C[C@H]1CCCN1 13566333 FOWRKDSQAPWGQE-SECBINFHSA-N 202.261 1.183 0 40 BDAB CCCCNCc1nc2ccccc2c(=O)[nH]1 13683197 HQSGFHJVZVPXOB-UHFFFAOYSA-N 231.299 1.813 0 40 BDAB CN1CCC[C@@H]1CCNC(=O)OC(C)(C)C 16697178 QEVQEWQGMDZNTH-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB CCCSc1nc(N)nc2[nH]cnc12 17298972 PXWBOJVNEGKPRY-UHFFFAOYSA-N 209.278 1.437 0 40 BDAB CCn1ccc(NC(=O)c2ccccn2)n1 27929979 SYDPSLXOKMNABE-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB O=C1[C@@H]2CCCN2C(=O)N1Cc1ccccc1F 32843116 HYRYDFXMOJVOHS-NSHDSACASA-N 248.257 1.752 0 40 BDAB Cc1nccc(N2CC(Cn3cccn3)C2)n1 1775965653 ILKUAMQQLBVCLZ-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3 100900279 JYIJIIVLEOETIQ-ZOBORPQBSA-N 248.370 1.872 0 40 BDAB biogenic,in-vitro OCc1ccccc1OC[C@H]1CCCO1 20032871 IGKCJUNAEKKZBU-LLVKDONJSA-N 208.257 1.737 0 40 BDAB in-vitro CC(C)(C)C(=O)NS(=O)(=O)c1ccccc1 90954 KOETZDWONBWKDD-UHFFFAOYSA-N 241.312 1.538 0 40 BDAB CN(C(=O)[C@H]1COCCO1)C(C1CC1)C1CC1 50400213 DUOMTFWJCIKACK-LLVKDONJSA-N 239.315 1.049 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)C(C)(C)C 40489388 TWMQANIOBFKJCI-UHFFFAOYSA-N 209.293 1.425 0 40 BDAB COc1ccc(OC)c([C@H]2CNC(=O)C2)c1 465065 AVQZXPFEFVIZGV-MRVPVSSYSA-N 221.256 1.307 0 40 BDAB Cc1ccc2cc(C(=O)N[C@@H](C)C(=O)O)[nH]c2c1 82244292 LFJPQZLQMNISJO-QMMMGPOBSA-N 246.266 1.679 0 40 BDAB CCc1ccc(OCC(=O)O)c(C(C)=O)c1 938957 YYDGCWCDZWMUSD-UHFFFAOYSA-N 222.240 1.915 0 40 BDAB O=C1[C@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12 3643355 YQMWQSMYVPLYDI-RQJABVFESA-N 248.370 1.872 0 40 BDAB in-vitro O=C(C[C@@H]1CCCNC1)N1CCCCC1 54290525 ZNIUHLSLGLOBGI-NSHDSACASA-N 210.321 1.389 0 40 BDAB CC(C)N(C(=O)CCC(=O)O)C(C)C 2737757 WYWMSDILLLWJFQ-UHFFFAOYSA-N 201.266 1.497 0 40 BDAB CN(C)[C@]1(C(=O)O)CCOc2ccccc21 37357545 RXFJHEHCPOOGLF-GFCCVEGCSA-N 221.256 1.311 0 40 BDAB biogenic,in-vitro Fc1ccc(CO[C@@H]2CCNC2)c(F)c1 42782978 FPDUPDWIPPINDH-SNVBAGLBSA-N 213.227 1.843 0 40 BDAB CCC1=C[C@@H]2C[C@@H](C(=O)OC)[C@]1(N(C)C)C2=O 102980642 RPVRFXHMIMBOLH-DVYJOKAKSA-N 237.299 1.015 0 40 BDAB Nc1cc(F)c(F)c(Br)c1N 115458061 LKNCMGLEYLDJKY-UHFFFAOYSA-N 223.020 1.892 0 40 BDAB Cc1ccc(C[C@H]2SC(=O)NC2=O)o1 1395337 PMNBXHUCIBNFNJ-SSDOTTSWSA-N 211.242 1.482 0 40 BDAB O=C(O)c1cccc(C(=O)NCC(F)(F)F)c1 35347552 HAJCWNNVLUOJHM-UHFFFAOYSA-N 247.172 1.677 0 40 BDAB COc1ccc([C@@H](N)CCC(=O)O)cc1 1759501 GDFVQXXCEWPSEI-JTQLQIEISA-N 209.245 1.560 0 40 BDAB in-vitro C[C@H](N)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 47843714 SQEURGTUFUERHD-VHSXEESVSA-N 228.336 1.981 0 40 BDAB CCN(CC)C(=O)CCn1cc(Cl)cn1 27968953 ALCNPDUXSXRDLV-UHFFFAOYSA-N 229.711 1.795 0 40 BDAB CN(CCC(N)=O)Cc1ccc(F)cc1 3375330 HWBSWCUPVMLFGL-UHFFFAOYSA-N 210.252 1.133 0 40 BDAB Nc1cccc(C(=O)Nc2cnccn2)c1 36333708 OGTHSFLDPZLUDF-UHFFFAOYSA-N 214.228 1.311 0 40 BDAB in-vitro CC(=O)NCC(=O)Nc1cccc(Cl)c1C 12853281 SWINGIXJCKXEBU-UHFFFAOYSA-N 240.690 1.723 0 40 BDAB O=C(NCc1ccc2c(c1)CCC2)[C@H]1CCOC1 69354529 JNDPYCNWYSHYIE-AWEZNQCLSA-N 245.322 1.828 0 40 BDAB Nc1nnc(SCCCC(=O)O)s1 13609307 GGFCLNRPRADHAI-UHFFFAOYSA-N 219.291 1.077 0 40 BDAB NC(=O)COC(=O)c1ccc(Cl)s1 4242786 OXHKOVHWTLRBPA-UHFFFAOYSA-N 219.649 1.044 0 40 BDAB CC(C)(C)OC(=O)N1CC(n2cccn2)C1 66309015 RSLOPVJCESONOY-UHFFFAOYSA-N 223.276 1.675 0 40 BDAB Cc1nnc2sc(-c3ccco3)nn2c1=O 8400863 QEZWLTJOPCLOIV-UHFFFAOYSA-N 234.240 1.114 0 40 BDAB c1ccc2c(c1)Nc1nc3nonc3nc1N2 18165916 HISAAWPSSDPBMI-UHFFFAOYSA-N 226.199 1.813 0 40 BDAB COC[C@@]1(C)NC(=O)N(Cc2ccccc2)C1=O 66084196 GULPDCGBRGTWPM-CYBMUJFWSA-N 248.282 1.144 0 40 BDAB NC[C@H](CO)Cc1ccc(F)c(F)c1 19406036 BYKVUFAYHUFLEA-MRVPVSSYSA-N 201.216 1.075 0 40 BDAB in-vitro CCCOC(=O)c1ccc2c(c1)OCO2 6636231 IAWIMUPWIFSBPA-UHFFFAOYSA-N 208.213 1.982 0 40 BDAB c1ccc2c(c1)OCC[C@H]2N[C@@H]1CCOC1 70966666 BDZDDMRAFRGCEY-ZYHUDNBSSA-N 219.284 1.889 0 40 BDAB Cc1ccccc1CC(=O)NCCCC(=O)O 19392242 WWNKTKXADIATOS-UHFFFAOYSA-N 235.283 1.519 0 40 BDAB O[C@@H](CN1CCOCC1)c1ccc(Cl)cc1 19784997 WWNKLBCQPMAKRZ-LBPRGKRZSA-N 241.718 1.706 0 40 BDAB Cc1cc2c(o1)CN1C(=O)CC[C@H]1[C@@H]2O 62702365 CIPJQKSLNMSJQC-GZMMTYOYSA-N 207.229 1.126 0 40 BDAB CCOc1ccccc1[C@H]1C[C@@]1(N)C(=O)O 62712846 YEYJYENXNZRYFD-SKDRFNHKSA-N 221.256 1.355 0 40 BDAB NC(=S)Nc1ccc(C(F)(F)F)nc1 115493847 JUGPWGANZJEYDR-UHFFFAOYSA-N 221.207 1.756 0 40 BDAB CC(C)CN(C(C)C)[C@@H]1CNCC[C@@]1(C)O 300919538 UBSCCVCQHXEPTB-CHWSQXEVSA-N 228.380 1.466 0 40 BDAB N[C@@H](C(=O)O)c1cccc(-c2ccccn2)c1 34623881 WWSHFTBYKATSJK-GFCCVEGCSA-N 228.251 1.833 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)[C@H]1C[C@@H]1C 123799208 RQWZKMWZZVGNCL-LAEOZQHASA-N 213.277 1.402 0 40 BDAB Cc1nccc(C2CN(c3ccnc(C)n3)C2)n1 72381916 YUEULMDJMMBVAR-UHFFFAOYSA-N 241.298 1.487 0 40 BDAB O=Cc1cc(F)ccc1N1CCC(CO)CC1 37233835 JQTRFVOHJPDTGV-UHFFFAOYSA-N 237.274 1.847 0 40 BDAB c1cc(NC2CCOCC2)nc(C2CC2)n1 171985597 FNPDIPCSBCZNSP-UHFFFAOYSA-N 219.288 1.945 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H](O)CN 72207830 CDFMLBYKFFGCGO-UWVGGRQHSA-N 244.335 1.096 0 40 BDAB Cc1ccc([C@@H]2[C@@H](CO)[C@@H]2S(C)(=O)=O)cc1 218387661 CONVFPDKKWTJBW-UTUOFQBUSA-N 240.324 1.114 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1ccccn1)C(C)C 37817113 HZQCYUDEEXFWBS-ZDUSSCGKSA-N 249.358 1.802 0 40 BDAB Cc1cc(=O)[nH]c(-c2cnn(CC(C)C)c2)n1 72226220 WPPUQNFSTGNXJD-UHFFFAOYSA-N 232.287 1.598 0 40 BDAB Cc1cc(N(C)C)ncc1[C@@H]1CCCN1C=O 72218667 MMEFKDCFVGBWOA-LBPRGKRZSA-N 233.315 1.749 0 40 BDAB Brc1cncc(N2CCCC2)n1 44116749 SJFULFKYXCFFEQ-UHFFFAOYSA-N 228.093 1.839 0 40 BDAB O=C(CN1CCCC1)NCCCc1ccccc1 44867456 ATNSKATUROXBID-UHFFFAOYSA-N 246.354 1.831 0 40 BDAB Cc1ccc([C@H](C)N2C[C@H](C(=O)O)CC2=O)cc1 42340686 DAIHDMJBSUBOAG-CMPLNLGQSA-N 247.294 1.989 0 40 BDAB CCOCCCNCCC(=O)OC(C)(C)C 47218975 LFIRVVMSWSOQLF-UHFFFAOYSA-N 231.336 1.734 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2CNCC[C@@H]21 221283782 RLGNMPMMFZUMBZ-MNOVXSKESA-N 240.347 1.995 0 40 BDAB COCC(=O)N1c2ccccc2C[C@H]1C 32904729 BOSPEKFGQCSIPH-SECBINFHSA-N 205.257 1.611 0 40 BDAB Cc1nc(N2CCSCC2)ncc1C(=O)O 40175451 KCFJWLIXCQCQSL-UHFFFAOYSA-N 239.300 1.036 0 40 BDAB Cc1ncc(C(=O)O)c(-c2cccnc2)n1 84481027 AIGDPBFLQZPILA-UHFFFAOYSA-N 215.212 1.545 0 40 BDAB CC(C)N1C(=O)C[C@@H](C(=O)O)[C@@H]1c1cccnc1 40162932 AWUYFGAFMDHVRA-PWSUYJOCSA-N 248.282 1.464 0 40 BDAB biogenic NNC[C@H]1CCCCN1Cc1ccccc1 199533667 MSDSYWUJPBCDLA-CYBMUJFWSA-N 219.332 1.504 0 40 BDAB CCOCc1cccc(OCC(=O)O)c1 96525790 ZPOJGLACEUWKBY-UHFFFAOYSA-N 210.229 1.687 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1ccc(N)cc1 96524826 KWKNNVLPBMNHNZ-LDYMZIIASA-N 242.344 1.092 0 40 BDAB C[C@H](CN)Oc1ccc(C(F)(F)F)cn1 95094791 LNUWUIOZDMRKSS-ZCFIWIBFSA-N 220.194 1.826 0 40 BDAB Clc1ccc(CN2C[C@H]3C[C@H]2CN3)cc1 255004016 JRXFRRAVHNPHTL-NEPJUHHUSA-N 222.719 1.886 0 40 BDAB CC(=O)OCC(=O)c1cccc(N(C)C)c1 382676103 RGKFJGKMMMHMDC-UHFFFAOYSA-N 221.256 1.498 0 40 BDAB CC(C)n1cc(-c2n[nH]cc2C(=O)O)cn1 575410725 CKFXNLMLKOXFCY-UHFFFAOYSA-N 220.232 1.552 0 40 BDAB COCc1cc(NC(=O)OC(C)(C)C)no1 584905889 VJNQCTYYAMXEQP-UHFFFAOYSA-N 228.248 2.168 0 40 BDAB C[C@@H](CN(C)C(=O)OC(C)(C)C)C(=O)O 42694808 CRADIPLTWJTMTH-ZETCQYMHSA-N 217.265 1.574 0 40 BDAB in-vitro Cc1cc2c(cc1C)NC(=O)CC(=O)N2 393645 RUBWPGJFSBXBDJ-UHFFFAOYSA-N 204.229 1.584 0 40 BDAB CCCCOC(=O)[C@H](O)C(F)(F)F 91251953 GGJCELATQDWCKB-YFKPBYRVSA-N 200.156 1.253 0 40 BDAB in-vitro CN(C[C@H]1COCCO1)c1cc(C2CC2)ncn1 641659223 MXXJURZLSIUANO-NSHDSACASA-N 249.314 1.206 0 40 BDAB NC(=O)C1(NC2CCCCCCC2)CC1 95940813 GRNBAQKBHBHSFK-UHFFFAOYSA-N 210.321 1.707 0 40 BDAB CC[C@@H](NCC1OCCO1)c1nc(C)cs1 97373887 OGBXGTVWGTWSCY-SECBINFHSA-N 242.344 1.865 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]12CC[C@@H](N)C2 606301595 OBVRPRABJWWRJS-SKDRFNHKSA-N 226.320 1.877 0 40 BDAB NCCCNc1cc(=O)c2sccc2[nH]1 118521147 FIMKSVQCGOUHDO-UHFFFAOYSA-N 223.301 1.350 0 40 BDAB Cc1ccc(C[C@H]2CC(=O)NC2=O)cc1 5766404 DHWHEQARJOYCGB-JTQLQIEISA-N 203.241 1.200 0 40 BDAB OCCCC[C@H]1COC2(CCCC2)O1 5413373 CYDWKQBAALSVFR-JTQLQIEISA-N 200.278 1.835 0 40 BDAB C/C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O 12503240 GVEZIHKRYBHEFX-UIIJKXGMSA-N 223.272 1.111 0 40 BDAB world O=C(Cc1ccc(Cl)cc1)N1CCNCC1 19679890 XMSQPRRJHDDJBZ-UHFFFAOYSA-N 238.718 1.314 0 40 BDAB NCCC(=O)Nc1ccc(Br)cc1 11755177 AUTQMUXONQQRPW-UHFFFAOYSA-N 243.104 1.736 0 40 BDAB in-vitro CCOC(=O)c1cc2cc(OC)ncc2[nH]1 22007420 HHISWAOZOHNXMF-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB in-vitro C[C@H](Cc1ccco1)NC(=O)[C@H]1CCCO1 40074718 ALSAFPATHNBVOG-MWLCHTKSSA-N 223.272 1.506 0 40 BDAB CC(=O)N(C(C)=O)c1nccc(Cl)n1 168525452 QQABYHBSEHZESN-UHFFFAOYSA-N 213.624 1.029 0 40 BDAB O=C(O)[C@H]1CC12CCN(C(=O)c1ccc[nH]1)CC2 262498794 XYNLOXIZCCBEKL-SECBINFHSA-N 248.282 1.342 0 40 BDAB c1cncc(CO[C@@H]2CCC[C@@H]3CNC[C@@H]32)c1 96248998 PSVLQGSETNVMBZ-HZSPNIEDSA-N 232.327 1.986 0 40 BDAB O=C(/C=C/c1ccco1)Nc1nncs1 3070324 SMRFPOHSDLSOTA-ONEGZZNKSA-N 221.241 1.783 0 40 BDAB CSCC[C@@H](O)CNC(=O)[C@H]1CC=CCC1 1775967296 ZDKDVVBEGRNZBZ-WDEREUQCSA-N 243.372 1.573 0 40 BDAB Cc1nnc(OC2C[C@@H]3CC[C@H](C2)N3C)s1 585652513 OVKFGPRCJAKQCB-ULKQDVFKSA-N 239.344 1.851 0 40 BDAB COC[C@H](C)NC(=O)c1cccnc1SC 40480715 BJZVDSYKEKUMFQ-QMMMGPOBSA-N 240.328 1.568 0 40 BDAB NNc1ncnc2ccc(Br)cc12 140099 ITBSQIOBRKNMSJ-UHFFFAOYSA-N 239.076 1.678 0 40 BDAB Cc1noc(COc2ccc3cn[nH]c3c2)n1 89721194 VUTIXVNGODWNKK-UHFFFAOYSA-N 230.227 1.833 0 40 BDAB CSCC(=O)N(C)Cc1nc2ccccc2[nH]1 28986487 IEYHGZCGWBTHEI-UHFFFAOYSA-N 249.339 1.884 0 40 BDAB O=C(O)/C=C\C(=O)Nc1ccccc1F 31813000 NVKBZXHSDUVZDI-WAYWQWQTSA-N 209.176 1.405 0 40 BDAB in-vitro CC[C@@H](C)C(=O)N(C)Cc1ccc(C(N)=O)cc1 29263326 FHRRRTKCPRFNBT-SNVBAGLBSA-N 248.326 1.790 0 40 BDAB COc1ccc(CCC2=NCCN2)cc1OC 1692955 NZHUMGNBTATHKK-UHFFFAOYSA-N 234.299 1.638 0 40 BDAB c1ccn2nnc(-c3nnn4ccccc34)c2c1 1734856 UMXQFPUSCIAWFK-UHFFFAOYSA-N 236.238 1.439 0 40 BDAB CC[C@]1(C)C(=O)N(Cl)C(=O)N1Cl 1850117 OFTZZDZZNXTWFO-ZCFIWIBFSA-N 211.048 1.727 0 40 BDAB CCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1 2244025 NBFYWQQYIJTQQV-UHFFFAOYSA-N 244.268 1.187 0 40 BDAB CNc1cc(C(=O)O)c2ccccc2n1 36928322 KNZSTODBZIFZMA-UHFFFAOYSA-N 202.213 1.975 0 40 BDAB in-vitro COC(=O)[C@H]1NCC[C@H]1c1ccccc1 59939668 RSBPLPJKAAQLFC-QWRGUYRKSA-N 205.257 1.305 0 40 BDAB CC(=O)OC/C=C\CCCOC(C)=O 4974339 NYJISFRHMZRGHL-HYXAFXHYSA-N 200.234 1.449 0 40 BDAB COC(=O)[C@H]1CC(=O)c2ccsc2C1 385887 CXQNQXURUHDCEW-LURJTMIESA-N 210.254 1.666 0 40 BDAB Cc1nc(NC(=O)c2csnn2)sc1C 11915042 XKSKKBLBFBFLKI-UHFFFAOYSA-N 240.313 1.864 0 40 BDAB CCO[C@H](CN)c1ccc2c(c1)OCO2 62711869 WPMVETZAQAOUEA-LLVKDONJSA-N 209.245 1.452 0 40 BDAB CN(C)C(C)(C)CNC(=O)NCc1ccccc1 41309543 UABRDVLXEINWTB-UHFFFAOYSA-N 249.358 1.826 0 40 BDAB Cc1cnc(C(=O)N2CCCC[C@H]2C)cn1 33028685 CIFDVBLLYCIHHA-SNVBAGLBSA-N 219.288 1.800 0 40 BDAB CN(C(=O)CO)[C@H]1CCCc2ccccc21 21951528 HHQQXWYWKFESLZ-LBPRGKRZSA-N 219.284 1.515 0 40 BDAB in-vitro COC(=O)c1ccc(CNC2CC2)cc1 22171168 GHFXQTMLDGZHPW-UHFFFAOYSA-N 205.257 1.725 0 40 BDAB COCCC(=O)N1CCC(CCC(=O)O)CC1 53731021 UXGLCFQXSPATEH-UHFFFAOYSA-N 243.303 1.126 0 40 BDAB CCOC(=O)CC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 100140731 PSCLUTSXIATCHE-GUBZILKMSA-N 208.257 1.721 0 40 BDAB Cc1ccccc1N1C(=O)[C@H]2C[C@H]2C1=O 12410133 ROBIRUPOCVCYAK-DTORHVGOSA-N 201.225 1.504 0 40 BDAB Cn1ncc2c(NCC[C@H]3CCCO3)ncnc21 24202918 FBKHLDRXQZBRJE-SECBINFHSA-N 247.302 1.344 0 40 BDAB O=C(Nc1ccccc1F)c1cnns1 47410238 TYARIIIAMDYXRV-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB Cc1ccc(-n2cnn(CC3CC3)c2=O)cc1 1393934 BDJILJWJNKHCCP-UHFFFAOYSA-N 229.283 1.752 0 40 BDAB O=C1C=CC(=O)N1c1ccc(Cl)cc1F 1400320 MQPARVALDWDOQL-UHFFFAOYSA-N 225.606 1.909 0 40 BDAB CNC(=O)c1nnn(C(C)(C)C)c1SC 1417874 IRMMEEGQWLOZTB-UHFFFAOYSA-N 228.321 1.115 0 40 BDAB O=C(c1cccnc1O)N(CC(F)F)C1CC1 106834405 IPCVKFSEYQHBSR-UHFFFAOYSA-N 242.225 1.657 0 40 BDAB O=C(Cn1ccc(C(F)(F)F)n1)NCC1CC1 43752194 FQGNVXWXUFRMCG-UHFFFAOYSA-N 247.220 1.428 0 40 BDAB CCONC(=O)[C@H]1C[C@@H]1c1ccccc1F 58477007 MTQHHQCOKDUHSI-ZJUUUORDSA-N 223.247 1.997 0 40 BDAB C[C@@H](NC(=O)NC(C)(C)C)[C@@H]1CCCNC1 35690903 XTHRRRMGYZFWKR-NXEZZACHSA-N 227.352 1.472 0 40 BDAB in-vitro CNC[C@@H](OC)c1c(F)cccc1F 62711490 FSZGMWCVLBZNEC-SECBINFHSA-N 201.216 1.872 0 40 BDAB CCc1noc(C)c1C(=O)NCC(F)(F)F 58245022 GUIMTLVMMWGFKB-UHFFFAOYSA-N 236.193 1.838 0 40 BDAB CCOCC(=O)Nc1nc(C2CC2)cs1 70251241 BXZSTMMEZVBNBW-UHFFFAOYSA-N 226.301 1.996 0 40 BDAB COCCn1c(CN)nc2ccccc21 38478286 VJDFXHUVLHRDBM-UHFFFAOYSA-N 205.261 1.141 0 40 BDAB CC[C@@H]1CN(CCCOC)CCN1CCOC 69739242 BGUVSBLPAUCDSZ-CYBMUJFWSA-N 244.379 1.066 0 40 BDAB CCOc1ccccc1Nc1nc(=O)c(C)n[nH]1 38571246 KQXNECAXDHXETQ-UHFFFAOYSA-N 246.270 1.616 0 40 BDAB C[C@H]1CN(c2ccnc(C(=O)O)c2)C[C@@H](C)O1 9256633 BZUPNXZUYRGSPT-DTORHVGOSA-N 236.271 1.393 0 40 BDAB in-vitro C[C@H](c1ccccc1)[C@@H]1N[C@H](C(=O)O)CS1 3913333 XTLKRSWKWLNJDS-DVVUODLYSA-N 237.324 1.906 0 40 BDAB O=C(O)C1CC2CC(C1)CC(C(=O)O)C2 39233818 NZYARQFLAVKFIQ-UHFFFAOYSA-N 212.245 1.598 0 40 BDAB C[S@@](=O)c1c[nH]c2cc(F)ccc2c1=O 36426942 PPXCGMOIZWOPRO-HNNXBMFYSA-N 225.244 1.405 0 40 BDAB COc1cccc(C(=O)N2CCC(N)CC2)c1 4299060 DQPXTZFNWPGMPV-UHFFFAOYSA-N 234.299 1.259 0 40 BDAB C[C@@H](C[S@@](C)=O)NC(=O)C1CCCCCC1 96010490 RSLPARHRESJOAU-QFYYESIMSA-N 245.388 1.840 0 40 BDAB CCn1ccc(CNCc2ccnn2CC)n1 20349827 XAWZXHOJKQOJEL-UHFFFAOYSA-N 233.319 1.409 0 40 BDAB C[C@H]1CCc2ccccc2N1CC(N)=O 7217258 ULBGDSIUZAMFNR-VIFPVBQESA-N 204.273 1.313 0 40 BDAB C[C@H](c1ccc(N)cc1)N1CCOCC1 19731113 KGNACZCVKXGKEX-SNVBAGLBSA-N 206.289 1.662 0 40 BDAB in-vitro C[C@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1 19439371 FLHHRLCSGUAHSC-LURJTMIESA-N 248.204 1.871 0 40 BDAB COCCS(=O)(=O)NC1CCCCCCC1 72230347 TZQGYAGTYHLQOL-UHFFFAOYSA-N 249.376 1.665 0 40 BDAB C[C@@H]1CN(C)CC[C@@H]1Nc1cnn(C)c1 97378983 VAWKNCFCSDGWHR-KOLCDFICSA-N 208.309 1.172 0 40 BDAB O=C(O)Cc1ccnc(O)c1Br 98096494 AHPSNPBGNZTQHN-UHFFFAOYSA-N 232.033 1.177 0 40 BDAB in-vitro N[C@H]1C[C@@]12CCN(C(=O)OCc1ccccc1)C2 95742994 WENOQIOUQAFDMC-GXTWGEPZSA-N 246.310 1.746 0 40 BDAB C[C@]1(c2cc(F)cc(F)c2)NC(=O)NC1=O 79071515 YXEHPRKMPWNDLH-SNVBAGLBSA-N 226.182 1.019 0 40 BDAB in-vitro NC[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1 89106226 OWQWRQUAHFAPOP-OLZOCXBDSA-N 232.327 1.934 0 40 BDAB CO[C@@H]1CCC[C@H]1NC(=O)c1scnc1C 79102317 ROCSTIBXXOWYAE-RKDXNWHRSA-N 240.328 1.749 0 40 BDAB Cc1cccc(Nc2ncc(C)c(=O)n2N)c1C 408979236 LNOHHIQSZCDQRS-UHFFFAOYSA-N 244.298 1.626 0 40 BDAB Cc1cc(=O)[nH]c(-c2cnn(C(C)C)c2)n1 72226218 VTHHWQDLCTUGBB-UHFFFAOYSA-N 218.260 1.523 0 40 BDAB CCN(Cc1nonc1C)C(=O)c1ccccn1 32611123 QXCWYSZJRPSZLZ-UHFFFAOYSA-N 246.270 1.435 0 40 BDAB O=C([C@H]1C[C@@H]1c1cccs1)N1CCNCC1 38478292 YCLPEQPVIBGQNZ-UWVGGRQHSA-N 236.340 1.283 0 40 BDAB CCC12CN3CC(C)(CN(C1)C3(C)C)[C@H]2O 36553012 KPSBBBGVKLNVPT-QFWMXSHPSA-N 224.348 1.131 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1COCCN 79390616 YRLRLQNQBWSUMZ-JTQLQIEISA-N 244.335 1.361 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1CN 218686817 QMZABYYYCUVKLH-ZANVPECISA-N 219.284 1.694 0 40 BDAB CN(Cc1ccsc1)C(=O)c1ccc[nH]c1=O 32819205 MXZMGFJXJCBMBF-UHFFFAOYSA-N 248.307 1.709 0 40 BDAB CN(C)c1ncccc1[C@@H]1CCCCN1 72212668 HCWBSQRLVJOZMV-NSHDSACASA-N 205.305 1.962 0 40 BDAB O=C(O)c1c[nH]c(=S)n1C[C@@H]1CCCO1 76066629 LCCSRZMZTGKPGE-LURJTMIESA-N 228.273 1.423 0 40 BDAB O=C(O)CNCc1nccc2ccccc12 79431022 DOSRCNCSLOUEQT-UHFFFAOYSA-N 216.240 1.409 0 40 BDAB O[C@H]1CCCC[C@H]1N1CCSCC1 37693671 RFNFOMXRJQQRMJ-ZJUUUORDSA-N 201.335 1.339 0 40 BDAB Cc1ccc2cc(NS(C)(=O)=O)ccc2n1 40448213 VKCLRNSQZIAQRL-UHFFFAOYSA-N 236.296 1.915 0 40 BDAB Nc1ccc2nc(C3CCOCC3)nn2c1 84010488 ICVYWGDQWXEDKH-UHFFFAOYSA-N 218.260 1.206 0 40 BDAB Cc1cc2c(cc1F)[C@@H](O)C[C@@H](C(=O)O)O2 85399687 DCSFCKKEQAOZKQ-WPRPVWTQSA-N 226.203 1.403 0 40 BDAB CCCCn1nnc(C(=O)O)c1Cl 225766893 FMUFTXNXRFCBKW-UHFFFAOYSA-N 203.629 1.430 0 40 BDAB Cc1cccnc1NC(=O)c1cccc[n+]1[O-] 46085479 DOZGDNJIBVQLDK-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB OC[C@@H](c1ccc(F)cc1)N1CCCC1 41218395 DQZVRBXXYWMOAO-LBPRGKRZSA-N 209.264 1.955 0 40 BDAB Nc1ccn(CCOc2ccccc2)n1 43458177 VMFDQPVVQPZWCR-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB O=C(Cc1ccccc1)OC1CCNCC1 42768731 YRZOSCCMKZVVDV-UHFFFAOYSA-N 219.284 1.524 0 40 BDAB CC(=O)NCc1cncc(Br)c1 91352027 NBLUICQRJCMCOX-UHFFFAOYSA-N 229.077 1.480 0 40 BDAB CC[C@@H]([C@@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519490 YCAALZRITURNJR-QWRGUYRKSA-N 246.303 1.682 0 40 BDAB CC[C@@H](C(=O)c1cccc(F)c1)S(C)(=O)=O 96518047 FBSVCDXKFZYUHM-JTQLQIEISA-N 244.287 1.832 0 40 BDAB CN1CCN(C(=O)c2ccc(Cl)nc2)CC1 19276286 OOVHEMFKZRDKEG-UHFFFAOYSA-N 239.706 1.123 0 40 BDAB CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cccnc1 96454468 QSGKUFWPVOJHQY-DGCLKSJQSA-N 248.326 1.873 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@@H]2NC(=O)C[C@H]21 96245653 LVEFXTYMVAJTLM-NWDGAFQWSA-N 244.294 1.098 0 40 BDAB C[C@H](NC(=O)Nc1ncco1)C1CCOCC1 97377941 CJJXTXZVZNYFKP-QMMMGPOBSA-N 239.275 1.611 0 40 BDAB COC[C@H]1CN(CC2CC2)Cc2ncn(C)c21 96060199 BNPNIFUGXLJJOS-LLVKDONJSA-N 235.331 1.376 0 40 BDAB CC[C@@H](C(=O)c1ccccc1F)S(C)(=O)=O 96518045 HTCFWVNAOJFATH-JTQLQIEISA-N 244.287 1.832 0 40 BDAB CCn1ccc(=O)c(NC(=O)[C@@H]2C[C@H]2C)c1 95451129 CACPLMWSCNQQHF-RKDXNWHRSA-N 220.272 1.463 0 40 BDAB CC(C)n1nccc1CNc1cnn(CCO)c1 256051379 IYDIZQSWZDSTIE-UHFFFAOYSA-N 249.318 1.265 0 40 BDAB CC(C)(C)OC(=O)N1CC(C(F)(F)CN)C1 258236798 LJCIOLSYYHFHTJ-UHFFFAOYSA-N 236.262 1.447 0 40 BDAB CC(C)n1ncc(N)c1C(=O)N1CCCCC1 258091962 JTGCHQLUBWRHPZ-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB CC[C@@H]1Cc2c(N)ccc(C(=O)OC)c2O1 616567631 HCIIPUQKABTIPI-SSDOTTSWSA-N 221.256 1.769 0 40 BDAB CN1CC[C@@]2(CCCN(Cc3cn(C)cn3)C2)C1 660665642 WYMLHYJIFNZBBF-AWEZNQCLSA-N 248.374 1.338 0 40 BDAB CC(C)(N)[C@@H](O)COCc1ccccc1 142662143 HZZIMOJSYZEDGL-NSHDSACASA-N 209.289 1.301 0 40 BDAB CC[C@@H](C)NC(=O)NCc1ccccn1 13745921 WROFGKDBTVEMDY-SECBINFHSA-N 207.277 1.679 0 40 BDAB O=C(Nc1ccccn1)N[C@@H]1CCCC[C@@H]1O 58263933 PJMQZPUDDVJUFR-ZJUUUORDSA-N 235.287 1.507 0 40 BDAB COCCNC(=O)NC1(C)CCC(C)CC1 69780243 FWYFHRPKNJGLKX-UHFFFAOYSA-N 228.336 1.901 0 40 BDAB COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@H]1O 100040759 LNTDJAQQPGLCGB-QWHCGFSZSA-N 249.310 1.042 0 40 BDAB O=C(NC[C@H]1CCCO1)NCC(F)(F)F 78335991 JLWUQGSQULKEJN-ZCFIWIBFSA-N 226.198 1.027 0 40 BDAB C[C@H](O)CNC(=O)c1cc(F)ccc1Cl 84638459 CYHHFISXVFGFDD-LURJTMIESA-N 231.654 1.590 0 40 BDAB Cc1ccc(OC2CN(CC(F)(F)F)C2)nn1 1889057396 YMXVBQNKLZHAGR-UHFFFAOYSA-N 247.220 1.410 0 40 BDAB CO[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1 258156975 XXRZYWCOLXWUBH-NSHDSACASA-N 231.292 1.005 0 40 BDAB CC[C@H](C)NC(=O)c1cn(C(C)C)nc1N 1548919463 XVRUDFYVQWAQMH-QMMMGPOBSA-N 224.308 1.575 0 40 BDAB C/C(=C\c1ccccc1)[C@H](O)S(=O)(=O)O 5813397 RSTMURNVKXYZJE-QROSGCPLSA-N 228.269 1.296 0 40 BDAB CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 11638239 IPUXWGIQEZKLJO-UHFFFAOYSA-N 237.211 1.432 0 40 BDAB NC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1 11885871 URHLIEZUUMCYOY-GFCCVEGCSA-N 240.734 1.500 0 40 BDAB O=C(O)c1ccc(OCC(=O)N2CCCC2)cc1 13034989 WGIOCKDMYHGMSR-UHFFFAOYSA-N 249.266 1.386 0 40 BDAB Cn1ccc(C(=O)N2CCc3ccccc3C2)n1 13667874 GRXIMNXOLYCNRA-UHFFFAOYSA-N 241.294 1.619 0 40 BDAB Cc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)[nH]n1 16973655 UBDSOYUMWWSHFM-DTWKUNHWSA-N 249.270 1.324 0 40 BDAB CCNC(=O)N1CCn2nc(C3CC3)cc2C1 390830555 LTLZRWXUYLFCDB-UHFFFAOYSA-N 234.303 1.306 0 40 BDAB CCCCNC(=O)NCCCn1ccnc1 28225427 RIUXLXNSGIRFIV-UHFFFAOYSA-N 224.308 1.373 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)c1nccnc1N 25349342 UDLCGKUEANOFMG-SECBINFHSA-N 236.319 1.613 0 40 BDAB O=C(c1cccnc1)N1CCN2CCC[C@@H]2C1 27932142 UXTGUILTYJCTMN-GFCCVEGCSA-N 231.299 1.002 0 40 BDAB Cc1cc(C)n(CC(=O)N2CCCC[C@@H]2C)n1 32843849 HNCDDMORNBJEMD-NSHDSACASA-N 235.331 1.901 0 40 BDAB CC[C@@H]1CO[C@]2(CCN(C(=O)C3(F)CC3)C2)C1 1565552178 WCUHNOBYLJZFIO-CMPLNLGQSA-N 241.306 1.906 0 40 BDAB Nc1nnc(-c2noc(-c3ccccc3)n2)o1 1267746 WXMWIVBWQYYJFY-UHFFFAOYSA-N 229.199 1.369 0 40 BDAB O=C(CSC1=NCCN1)Nc1ccccc1 1665917 WXLPLNAWWILGFY-UHFFFAOYSA-N 235.312 1.318 0 40 BDAB in-vitro Cc1nn(C)c(C)c1C(=O)N[C@@H](C)C1CC1 40047694 RAMDSFHXRYZHQU-ZETCQYMHSA-N 221.304 1.565 0 40 BDAB NCCCc1nc(-c2cccs2)no1 20268706 ZTMANXGGIVMZJC-UHFFFAOYSA-N 209.274 1.689 0 40 BDAB O=C(O)[C@H]1CCN(Cc2ccccc2F)C1 20357919 IAAKRUBVWRZCCO-JTQLQIEISA-N 223.247 1.732 0 40 BDAB CC(C)(Cl)CNS(=O)(=O)c1ccccc1 284054 UZKBXKQRUVOJNU-UHFFFAOYSA-N 247.747 1.982 0 40 BDAB CSc1c(C)[n+]([O-])c2ccccc2[n+]1[O-] 1582247 DFZNNTNPOSQQPE-UHFFFAOYSA-N 222.269 1.137 0 40 BDAB COc1ccc(C(=O)N2CC2)cc1OC 1621658 HRQBTAHRRSKZHH-UHFFFAOYSA-N 207.229 1.160 0 40 BDAB CCCCC[C@@H](CC(=O)O)[C@@H](N)C(=O)O 1631059 MFDCZCJGNDQUIM-IONNQARKSA-N 217.265 1.070 0 40 BDAB CCN(C[C@@H]1CCNC1)CC(F)(F)F 51889860 YXBLQSNCJULLNT-MRVPVSSYSA-N 210.243 1.480 0 40 BDAB in-vitro Cc1cccc(NC(=O)CSc2nnc[nH]2)n1 6968618 HBJQPUFMWJISQH-UHFFFAOYSA-N 249.299 1.239 0 40 BDAB Cc1nc(-c2cccnc2)n2c(=O)[nH]nc2c1C 45955665 DQTNVKZSCQNVSD-UHFFFAOYSA-N 241.254 1.096 0 40 BDAB C[C@H]1CCCC[C@H]1N(C)CCC(=O)NC(N)=O 32777673 ZHAZFLOPOPVTSD-VHSXEESVSA-N 241.335 1.082 0 40 BDAB CCCOc1ccc(NS(C)(=O)=O)cc1 60200087 GFCOZWUZXWIXDP-UHFFFAOYSA-N 229.301 1.847 0 40 BDAB in-vitro CC(=O)NCCCOc1cccc(C(C)=O)c1 33421715 JMJUDADIPQAFLO-UHFFFAOYSA-N 235.283 1.794 0 40 BDAB Cc1ccccc1NC(=O)NC1CCNCC1 67800559 JCOFSQKETOXYMB-UHFFFAOYSA-N 233.315 1.869 0 40 BDAB CC(=O)OC[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1COC(C)=O 100227929 VQMMDYWRKKLDAF-ZDEQEGDKSA-N 238.283 1.551 0 40 BDAB CN1C(=O)C[C@@H](c2ccc(Cl)cc2)C1=O 101111821 MAABSLSPCZJVDH-VIFPVBQESA-N 223.659 1.812 0 40 BDAB O=C(O)c1ccc(CC2OCCO2)cc1 43214131 GEYOEVKPCAOMEN-UHFFFAOYSA-N 208.213 1.300 0 40 BDAB CCOC(=O)CC[C@H](C)C(=O)OCC 1592408 SHSCLYKFOFTZGZ-QMMMGPOBSA-N 202.250 1.529 0 40 BDAB C[C@@H]1C[C@H](N)CN1C(=O)OCc1ccccc1 107272713 SZKATVWIFUEFDE-PWSUYJOCSA-N 234.299 1.745 0 40 BDAB Cc1cc(C)nc(NC[C@H]2CCCO2)n1 22126828 KUBAQLCMCXZPPS-SNVBAGLBSA-N 207.277 1.684 0 40 BDAB O=C(OC[C@@H]1CCCCO1)c1cnccn1 57965383 YDWWKHKONQESMH-VIFPVBQESA-N 222.244 1.203 0 40 BDAB C[S@](=O)c1nncn1Cc1cccc(F)c1 58427862 PKAQOBCLRSTLBX-MRXNPFEDSA-N 239.275 1.203 0 40 BDAB Cc1ccc(CC(=O)N2CC[C@H](C(=O)O)C2)cc1 62117749 XLMSZHWVWYBBGF-LBPRGKRZSA-N 247.294 1.471 0 40 BDAB C[C@H](O)CNc1ncnc2ccsc12 28624604 YAWVXADJJYLMTQ-LURJTMIESA-N 209.274 1.484 0 40 BDAB CCN(C(=O)[C@H]1CCCO1)C1CCCC1 45486800 DSCCYLBZHMHNTR-LLVKDONJSA-N 211.305 1.957 0 40 BDAB C[C@@H](NC(=O)c1ccccc1)C(=O)NC1CC1 12891709 KYBWQGCMNRYLGX-SECBINFHSA-N 232.283 1.084 0 40 BDAB CCOC(=O)CS[C@@H](C)C(=O)NCC(C)C 68934629 UTSFFWBCRAAGRF-VIFPVBQESA-N 247.360 1.443 0 40 BDAB CC[C@H](OC)C(=O)Nc1ncc(C)s1 49447037 QGIWAZQLUDHNNF-ZETCQYMHSA-N 214.290 1.815 0 40 BDAB CCOC(=O)c1cc(N)c(OC)c(N)c1 26508493 CAIZJZXUMPWDHN-UHFFFAOYSA-N 210.233 1.036 0 40 BDAB CO[C@@H]1[C@H](C(=O)O)[C@@]1(C)c1ccccc1 110749060 GSNJTUNVLFGDFW-CKYFFXLPSA-N 206.241 1.674 0 40 BDAB CC[C@@H](Oc1ccc(C)cc1)C(=O)NC 8480524 KVSZVBQHDYQCAD-LLVKDONJSA-N 207.273 1.898 0 40 BDAB O=C(O)[C@@H]1C[C@H](O)c2cc(F)ccc2O1 26439059 KXOVSLMYWYSTAR-CBAPKCEASA-N 212.176 1.095 0 40 BDAB COc1ccc(C(OC)OC)cc1OC 15119261 WTQDGOCRQVFUFA-UHFFFAOYSA-N 212.245 1.995 0 40 BDAB CC(C)(C)C(=O)N1CCN(c2ncccn2)CC1 5900758 XLYYXRMZCVFSEC-UHFFFAOYSA-N 248.330 1.171 0 40 BDAB COC(=O)CN(Cc1ccccc1F)C1CC1 96797753 FKOCSXRVAUMONQ-UHFFFAOYSA-N 237.274 1.963 0 40 BDAB CC[C@@H](COC)NC(=O)Nc1ccc(C)cn1 96010673 IKDDXKAFFNDGBS-JTQLQIEISA-N 237.303 1.937 0 40 BDAB C[C@@H](N)c1nc(-c2ccc(F)cc2)no1 19785448 WEIBUCILTLDZTG-ZCFIWIBFSA-N 207.208 1.895 0 40 BDAB in-vitro CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)O 19815894 HVJMEAOTIUMIBJ-JTQLQIEISA-N 237.255 1.884 0 40 BDAB in-vitro COC(=O)c1ccc(Br)nc1C 72223989 HXSAAJMOCIAPSI-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB in-vitro CCN(C(=O)[C@@H]1COCCO1)C1CCCCC1 97263013 NEMVHMSDDFGPFQ-LBPRGKRZSA-N 241.331 1.583 0 40 BDAB Cc1ncc(Cn2cc(CCO)cn2)s1 97375731 HOWJCFYCOVIGHL-UHFFFAOYSA-N 223.301 1.231 0 40 BDAB CC(C)NC(=O)NCC1([C@H](C)CCO)CCC1 95462881 SVBQUAQRTVDOFE-LLVKDONJSA-N 242.363 1.883 0 40 BDAB CCc1noc(CC)c1CN[C@H](C)CC(N)=O 95969154 DOLMNYMWRMRPIJ-MRVPVSSYSA-N 239.319 1.153 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(N)c2)C[C@H](C)O1 21958665 WOLQQQDISBPSHC-UWVGGRQHSA-N 234.299 1.518 0 40 BDAB CCOc1ccc(S(N)(=O)=O)cc1C(C)C 36948732 SHHNDPMSGIXMCO-UHFFFAOYSA-N 243.328 1.856 0 40 BDAB NC(=O)c1ccc(OC(F)F)cc1F 71867331 HTYNIXMOQFLMOE-UHFFFAOYSA-N 205.135 1.526 0 40 BDAB C[C@H](N)C(=O)NCc1cccc(Cl)c1 35661243 DSWJJKZWLFERDF-ZETCQYMHSA-N 212.680 1.303 0 40 BDAB C[C@H]([C@@H](N)c1ccc(Cl)cc1)S(C)(=O)=O 75418383 PLCMMWZDOGFYIG-GMSGAONNSA-N 247.747 1.773 0 40 BDAB O=C1NCCOc2cc3c(cc21)CCCC3 5670276 LTWHZJPQHIUYJX-UHFFFAOYSA-N 217.268 1.688 0 40 BDAB CCOc1c(C(=O)O)cc(C)n(CC)c1=O 218271097 MIVGUSRUIGSERA-UHFFFAOYSA-N 225.244 1.274 0 40 BDAB CC(C)N(CC(=O)c1ccco1)C(=O)[C@H](C)N 79436291 YNVNPXMKZOLSLZ-VIFPVBQESA-N 238.287 1.047 0 40 BDAB COc1c(C(=O)O)nnn1Cc1ccccc1 72226291 FLXKEVNVJLGNAE-UHFFFAOYSA-N 233.227 1.033 0 40 BDAB CN[C@@](C)(C(=O)O)c1cc(C)ccc1C 37180521 XSUUFVHAPYKADN-GFCCVEGCSA-N 207.273 1.823 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@H](c2cccc(F)c2)C1 74035285 NSQXKHFRWPYZGY-GHMZBOCLSA-N 223.247 1.556 0 40 BDAB CN(C)c1ncc(NC(=O)C2CCCC2)cn1 126106535 LETDPILDDPUKMH-UHFFFAOYSA-N 234.303 1.671 0 40 BDAB CCN(Cc1ccccc1OC)C(=O)CN 76611188 FUMOTNHUIFTBQN-UHFFFAOYSA-N 222.288 1.002 0 40 BDAB CC(=O)N[C@@H](C)c1cccc(N2CCOC2=O)c1 49252997 TVXDMMMBIHYYCH-VIFPVBQESA-N 248.282 1.840 0 40 BDAB CCOCCNC[C@H](C)C(=O)OC(C)(C)C 47219023 RXYPCEIOYUTETK-JTQLQIEISA-N 231.336 1.590 0 40 BDAB FC1=CCn2cc(Br)nc2O1 228909401 FMDWBYHPJZXQBS-UHFFFAOYSA-N 219.013 1.849 0 40 BDAB CN(CC1CCOCC1)C(=O)[C@H]1CCCCN1 42783721 DJZGMOBGCBETFO-GFCCVEGCSA-N 240.347 1.014 0 40 BDAB NC[C@H](c1cccc(F)c1)n1cccn1 42973121 CRBPBKRNNJRLEC-LLVKDONJSA-N 205.236 1.570 0 40 BDAB Cc1cccc(CN(CCO)C2CC2)c1 48065486 IZAYZACGERNQKJ-UHFFFAOYSA-N 205.301 1.952 0 40 BDAB COCC(=O)N(C)c1cccc2ncccc12 89843789 GWSILAYEYCGXQI-UHFFFAOYSA-N 230.267 1.844 0 40 BDAB Cc1cc(=O)c2cc(C(=O)O)ccc2n1C 40164069 SDKRYYFPHWPDEX-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB COc1nn(C)c2ccc(SCCN)cc12 225774480 QGMSSPSJMNPQML-UHFFFAOYSA-N 237.328 1.633 0 40 BDAB Cc1cc(CN2C[C@H](C)OC[C@@H]2C)no1 45785182 BIFRKQHWJQKJLO-WPRPVWTQSA-N 210.277 1.592 0 40 BDAB CS(=O)(=O)N[C@@H](c1nccs1)C1CC1 89486570 STRWHSOGXBGNGR-SSDOTTSWSA-N 232.330 1.143 0 40 BDAB COC(=O)c1cnncc1-c1ccccc1 225756552 XWABHBPFBQVQTG-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB Fc1cnc(N2CCC(F)(F)C2)nc1 336341825 OBBJIYFPIWYCBW-UHFFFAOYSA-N 203.167 1.461 0 40 BDAB Cc1cccc(CN2CC[C@H]3NC(=O)CC[C@@H]32)c1 96186190 WHIREDCXKRHTAY-KGLIPLIRSA-N 244.338 1.848 0 40 BDAB CN(CC(F)F)C(=O)[C@H]1CCC[C@H](O)C1 336623142 HUTHNLHLCZIPEK-YUMQZZPRSA-N 221.247 1.261 0 40 BDAB Nc1nnc(N[C@H]2CCOc3ccccc32)[nH]1 90671158 BDPNKLXIKMTWRC-QMMMGPOBSA-N 231.259 1.323 0 40 BDAB NC(=O)C(=S)Nc1cccc(Cl)c1 98175470 JIEIZYNLHAIVCE-UHFFFAOYSA-N 214.677 1.565 0 40 BDAB c1ncc(C[C@H]2CC3(CCNCC3)CO2)cn1 257223479 DXNOEWKTFAJFNK-LBPRGKRZSA-N 233.315 1.178 0 40 BDAB NCc1c(O)ncc2c1CCCCCC2 253536478 SEHPMNDYNACXKE-UHFFFAOYSA-N 206.289 1.905 0 40 BDAB Fc1cccc(C[C@H]2CNCCOC2)c1 257266962 MFIPLAZAXSURMD-NSHDSACASA-N 209.264 1.604 0 40 BDAB COC(=O)c1ccc(NC(=O)c2ccco2)nn1 390833238 DYHWKEYTRVGBRY-UHFFFAOYSA-N 247.210 1.109 0 40 BDAB CCOC(=O)/C=C/c1ccc(CO)cn1 75761020 RYHYAJCETPHJCV-AATRIKPKSA-N 207.229 1.150 0 40 BDAB CC(C)N(C(=O)[C@H](C)S(C)(=O)=O)C(C)C 76212660 AYLKPNUSCREPMR-VIFPVBQESA-N 235.349 1.065 0 40 BDAB c1cnn(CCN2C[C@H]3CCC[C@@H]3C2)n1 1888844348 KONNSZDIKYBJIO-GHMZBOCLSA-N 206.293 1.010 0 40 BDAB Cc1nccnc1OC1CN(CC(F)(F)F)C1 1889059851 APXDIEIAGKDGGS-UHFFFAOYSA-N 247.220 1.410 0 40 BDAB NC[C@H]1CC[C@H](C(=O)Nc2cccnc2)CC1 252891532 KYLXQSSTAJYSGY-XYPYZODXSA-N 233.315 1.785 0 40 BDAB OC1CCN(C(=S)NC2CCCCC2)CC1 6158108 VERUIIFQOHPNCF-UHFFFAOYSA-N 242.388 1.650 0 40 BDAB O=C(O)Cn1ccnc1C(=O)c1ccccc1 16778584 OSLLTRVOCRGCSZ-UHFFFAOYSA-N 230.223 1.199 0 40 BDAB CCC(=O)O[C@H]1CCC[C@H]1OC(=O)CC 17303284 FKZGPIAPNBCBNE-DTORHVGOSA-N 214.261 1.814 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@@H]1CCCNC1 19410854 VMMVKFDXSFIKOX-GHMZBOCLSA-N 210.321 1.387 0 40 BDAB CC(C)(C)NC(=S)NCCN1CCCCC1 201948020 LJRJNRGRNQPTRK-UHFFFAOYSA-N 243.420 1.735 0 40 BDAB O=[N+]([O-])c1ccc(OC(F)(F)F)cc1CO 396118443 ZVLFSLMOVBCJON-UHFFFAOYSA-N 237.133 1.986 0 40 BDAB O=c1[nH]c2ccc([C@@H](O)c3ccccc3)cc2[nH]1 40247739 OHVBATJKURVJDW-ZDUSSCGKSA-N 240.262 1.938 0 40 BDAB Cc1ccc2c(c1)NC(=O)[C@](O)(C(F)(F)F)O2 2479697 QZHWAXGLXJUSHJ-SECBINFHSA-N 247.172 1.577 0 40 BDAB CCCc1nc(C)c(CCC(=O)O)c(=O)[nH]1 41043509 CLVALHHYTRPQQU-UHFFFAOYSA-N 224.260 1.048 0 40 BDAB O=C(O)c1nc(-c2ccccc2)oc1C(=O)O 13863428 YRGAADYUKSMBJS-UHFFFAOYSA-N 233.179 1.738 0 40 BDAB C[C@H]1CCCN(CC(=O)N2CCC[C@H](C)C2)C1 40473157 NEZMQXBGNRZNFF-STQMWFEESA-N 238.375 1.977 0 40 BDAB Cc1nc2c(cnn2-c2ccccc2)c(=O)o1 160267 ALZLWSABZARACT-UHFFFAOYSA-N 227.223 1.682 0 40 BDAB COc1ccc(C(=O)N(C)OC)cc1OC 2583946 XITMFFWOKAKLLA-UHFFFAOYSA-N 225.244 1.337 0 40 BDAB CO[C@H]1CN[C@H](c2nc(-c3cccnc3)c[nH]2)C1 40637905 YSCCZNNXGFUKFS-MNOVXSKESA-N 244.298 1.521 0 40 BDAB in-vitro NS(=O)(=O)Cc1cccc2cccnc12 36948443 KRSUKFVWNHJITF-UHFFFAOYSA-N 222.269 1.023 0 40 BDAB in-vitro CCN1C(=O)N/C(=C/c2ccco2)C1=O 6951894 SZWPENJYXCQBAS-SOFGYWHQSA-N 206.201 1.192 0 40 BDAB CC(C)C[C@H](CO)NC(=O)Nc1ccncc1 71910260 YJEBPJRDJNOJOS-LLVKDONJSA-N 237.303 1.610 0 40 BDAB Cc1nc2c(=O)[nH]c(=S)n(C)c2nc1C 339588 RWNSYATVVIYQDJ-UHFFFAOYSA-N 222.273 1.003 0 40 BDAB NC1=NCCN1c1cccc2ccccc12 8628665 IZBBZZGIVOUMSG-UHFFFAOYSA-N 211.268 1.975 0 40 BDAB Cc1cccc(Nc2cn[nH]c(=O)n2)c1C 11903599 KFEJWQGWMUGUQI-UHFFFAOYSA-N 216.244 1.525 0 40 BDAB N[C@@H]1CCN(C(=O)Cc2cccc(Cl)c2)C1 52945330 AYPSTONLESTKPI-LLVKDONJSA-N 238.718 1.442 0 40 BDAB Cc1occc1C(=O)NCCn1ccnc1 41979560 PCMQMTKLHYWTEE-UHFFFAOYSA-N 219.244 1.215 0 40 BDAB COC(=O)Cn1ccc(=O)c2ccc(OC)cc21 53994652 URUFQYJYFRKSQF-UHFFFAOYSA-N 247.250 1.183 0 40 BDAB biogenic COC(=O)c1ccc2c(c1)O[C@H](C)C(=O)N2C 22995880 UEYUTFWHRDPPML-SSDOTTSWSA-N 235.239 1.217 0 40 BDAB Cc1ccc2c(C(=O)O)cc(=O)[nH]c2c1C 50183968 LCRGIBDCHOEVEJ-UHFFFAOYSA-N 217.224 1.843 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](N)C2)c(C)n1 55331126 KTFMZHOGHAJSIX-NSHDSACASA-N 233.315 1.262 0 40 BDAB CCCCn1c(SCC(N)=O)nc(C)c1C 24975265 ZPCNFCAVLQCWCD-UHFFFAOYSA-N 241.360 1.877 0 40 BDAB O=C(NOCc1ccccc1)c1ccc(O)nn1 25035472 IOCXUVPDJKSVCS-UHFFFAOYSA-N 245.238 1.044 0 40 BDAB O=C(O)c1ncn(-c2ccc(F)cc2)n1 107148192 FDMPBBOUTYAFMA-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB C[C@@H](N)CC(=O)Nc1cccc(N2CCCC2)c1 37766378 UJFLLHGLGKOYLB-LLVKDONJSA-N 247.342 1.963 0 40 BDAB in-vitro COc1ccc2c(=O)ccn(CCC(=O)O)c2c1 62718837 LIFWOJPYHQPGDD-UHFFFAOYSA-N 247.250 1.485 0 40 BDAB biogenic O=C1CCN(Cc2ccccc2)C(=S)N1 6096285 ARIFADGVPRWULM-UHFFFAOYSA-N 220.297 1.293 0 40 BDAB Cc1cc(Br)ccc1-c1nnn[nH]1 39937519 VTGSBWSDRVPXSC-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB in-vitro O=C(NCc1ccc(F)cc1)[C@H]1CCCO1 6332618 CFCKACKCIWTDKE-LLVKDONJSA-N 223.247 1.621 0 40 BDAB CN(CCC(=O)O)C(=O)CC[C@H]1CCCCO1 69385663 HIYNAHVULBFQLJ-SNVBAGLBSA-N 243.303 1.269 0 40 BDAB c1ccc2sc(CN3CCNCC3)nc2c1 19230047 DMMLNYGSUHAMCP-UHFFFAOYSA-N 233.340 1.702 0 40 BDAB in-vitro c1cc(CN2CC[C@]3(CCOC3)C2)ccn1 89884950 QNFLCNBKWZBXMF-ZDUSSCGKSA-N 218.300 1.694 0 40 BDAB CCn1cc(Nc2ccc3nccnc3n2)cn1 83420230 NFOZHINKZCWUKY-UHFFFAOYSA-N 240.270 1.985 0 40 BDAB CNC(=O)Cc1noc(CCc2ccccc2)n1 96469454 ZEWYPZUHZVUWOH-UHFFFAOYSA-N 245.282 1.143 0 40 BDAB CCN(C(=O)N1CCC[C@H]1C(=O)OC)C(C)C 97141714 SLNIRDCIECIRHQ-JTQLQIEISA-N 242.319 1.474 0 40 BDAB Cc1c(O)c(=O)ccn1C[C@H]1CCCO1 62318161 ZLWCERMRWWOPLA-SECBINFHSA-N 209.245 1.041 0 40 BDAB O=C([C@@H]1CCCO1)N1CCOC2(CCCC2)C1 95422737 XSPMYLMCRGFLDA-NSHDSACASA-N 239.315 1.337 0 40 BDAB O=C1C=CC(=O)N1c1ccc(C(F)(F)F)nc1 79124089 WBCNDLJAQBINDH-UHFFFAOYSA-N 242.156 1.530 0 40 BDAB CCC[C@H](C(=O)N[C@@H]1CCOC1)C(C)C 95978270 WNGQOOBVCWGZKO-MNOVXSKESA-N 213.321 1.964 0 40 BDAB Cc1cc(C)c(CN[C@H](C)CC(N)=O)c(C)c1 89568736 WPTKQKCFERXFCE-GFCCVEGCSA-N 234.343 1.965 0 40 BDAB FC(F)(F)c1nc([C@H]2CCCNC2)no1 62256922 YWPTWUKWNVTFMK-YFKPBYRVSA-N 221.182 1.555 0 40 BDAB COCCCNS(=O)(=O)c1cccc(F)c1 33048001 IUFLDYIPQWKXCZ-UHFFFAOYSA-N 247.291 1.141 0 40 BDAB COc1ccc(CNC(=O)c2cc(C)no2)cn1 36391400 KPCZUJPMMCTEAP-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB Cc1cc(C[C@H](N)C(=O)O)cc(C)c1F 38530057 ZDXQFWPMVPQNOY-VIFPVBQESA-N 211.236 1.397 0 40 BDAB C[C@]1(O)CCNC[C@@H]1N1CCc2ccccc2C1 306046591 TVUPGFUXRDARBK-GJZGRUSLSA-N 246.354 1.158 0 40 BDAB COC(=O)c1c(C)ccc(C)c1C(=O)OC 3847165 JXIMIKKYEKCCOX-UHFFFAOYSA-N 222.240 1.877 0 40 BDAB biogenic O=C(O)[C@H]1CC[C@H]2[C@H](C1)C[C@@H]1CCCN12 216526778 LMMIQQXNABPYTE-VLEAKVRGSA-N 209.289 1.724 0 40 BDAB CCN1CCN(C(=O)c2ccc(C)nc2)CC1 32895414 ZVQVEMBWPRHYFD-UHFFFAOYSA-N 233.315 1.168 0 40 BDAB Cc1ccc(N2CC(c3nccc(C)n3)C2)nn1 72382091 ULYPGFMEVFTDEP-UHFFFAOYSA-N 241.298 1.487 0 40 BDAB CN(C)[C@]1(c2ccccc2)CCC(=O)NC1 72210158 DUVBSPSZLSXXOE-CYBMUJFWSA-N 218.300 1.354 0 40 BDAB CC(C)(C)C(=O)N1CCN(C2CCC2)CC1 172044801 DFFXZCNZKGUBDB-UHFFFAOYSA-N 224.348 1.729 0 40 BDAB CC(=O)N1CC[C@@H](c2nn(C)c3ncccc23)C1 72381492 RPVSVZUCHZBXHF-SNVBAGLBSA-N 244.298 1.304 0 40 BDAB COC[C@@H](C)OC(=O)c1cccc2cn[nH]c12 79102174 OAOPOBSRHIMXKW-MRVPVSSYSA-N 234.255 1.755 0 40 BDAB OCCCN1CCC[C@@H]1COc1ccccc1 79090840 IAPNZBICPKVPBY-CYBMUJFWSA-N 235.327 1.912 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2cccc(Cl)c2)C1 225609153 GXCBTASVJFFRNX-CMPLNLGQSA-N 225.719 1.978 0 40 BDAB COC(=O)c1cc(C)cc2nc(O)oc12 43828197 YCWLXSVGZQETTQ-UHFFFAOYSA-N 207.185 1.628 0 40 BDAB c1ncc(-c2ccc3c(c2)OCCO3)[nH]1 41211001 YOLMYBDJHDLKLX-UHFFFAOYSA-N 202.213 1.848 0 40 BDAB O=C1CCN(Cc2ccccc2)[C@H](C(=O)O)C1 40539451 JPUSSZQOCIQYRX-LBPRGKRZSA-N 233.267 1.305 0 40 BDAB CCOC(=O)CC1OCC(C)(C)CO1 199817177 MZXJMRIOIRRMNH-UHFFFAOYSA-N 202.250 1.339 0 40 BDAB NC(=O)[C@H]1CCCN1CCCC1CCCC1 81671183 AJFDDEVIYRWVJV-GFCCVEGCSA-N 224.348 1.907 0 40 BDAB Cc1ccccc1CN1CCNC[C@H]1C 41213201 PYMOQJAVNRHYNW-GFCCVEGCSA-N 204.317 1.789 0 40 BDAB CN(C)[C@H](Cc1ccc(Cl)cc1)C(=O)O 41248934 ZWKQDYGQUYIUQK-SNVBAGLBSA-N 227.691 1.897 0 40 BDAB COc1ccc2c(c1)CCC[C@H]2CC(N)=O 48964160 JJTKGLLAFJRJDT-JTQLQIEISA-N 219.284 1.991 0 40 BDAB CCOC(=O)C(=O)c1ccc(F)nc1F 95470409 MNYVAUHIWPOATB-UHFFFAOYSA-N 215.155 1.106 0 40 BDAB COc1ccc(-c2ccnn2CCO)cc1 96527600 XDTNZLNUBCCKJH-UHFFFAOYSA-N 218.256 1.551 0 40 BDAB CCCN1CC[C@@H](O)[C@@H]1Cc1cccnc1 96200127 WDQJPBRGXDYAPK-QWHCGFSZSA-N 220.316 1.469 0 40 BDAB Nc1c(C=O)cnn1-c1c(F)cccc1F 95096580 SXNRMINIGWRQAJ-UHFFFAOYSA-N 223.182 1.545 0 40 BDAB NC[C@H](O)COCc1ccc(C(F)(F)F)cc1 95096246 LCWCUDABKSINEK-JTQLQIEISA-N 249.232 1.542 0 40 BDAB CC[C@@H]1CN(CC(C)(C)O)CCS1 98015872 BGHUEOCAUQMQQS-SECBINFHSA-N 203.351 1.585 0 40 BDAB COC(=O)[C@]1(C)Cc2ccccc2[C@H]1O 144037312 FBXSTBXIHIAUMR-ZYHUDNBSSA-N 206.241 1.455 0 40 BDAB COC(=O)c1cccc2nc(N)ccc12 238406495 NYLRJBGBKPAPSZ-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB CON(C)C(=O)c1cnccc1Br 238348836 WYSTUKAUTTVNIB-UHFFFAOYSA-N 245.076 1.478 0 40 BDAB CC(C)CNc1ncnc2nccnc12 96515773 ZYANYXYLKYVVOJ-UHFFFAOYSA-N 203.249 1.488 0 40 BDAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[C@@H]1C 242649348 SBJMPXZZAJHNQL-UFBFGSQYSA-N 243.303 1.853 0 40 BDAB CC(=O)N1CCC(Oc2ccncc2)CC1 253403653 QHBYRTHMKKXLSQ-UHFFFAOYSA-N 220.272 1.471 0 40 BDAB CCn1nc(C)c(CNCCN(C)C)c1F 256054936 YKTTWBMKJKDOTG-UHFFFAOYSA-N 228.315 1.002 0 40 BDAB O=C1CSc2ncnc(Cl)c2N1 95942570 MKDDAWZPKMATGS-UHFFFAOYSA-N 201.638 1.174 0 40 BDAB in-vitro S=C(NCCN1CCCCC1)NC1CC1 136029343 HLIUCHZVFRIIGD-UHFFFAOYSA-N 227.377 1.099 0 40 BDAB CNC(=O)c1ccc([C@@H]2CCCNC2)cc1 705964799 ZFVYJLQZHQXMDO-GFCCVEGCSA-N 218.300 1.513 0 40 BDAB Nc1cn(C2CCCC2)nc1C(=O)NC1CC1 685936776 XXHGVQSVPAFGHG-UHFFFAOYSA-N 234.303 1.473 0 40 BDAB CCO[C@H]1CCCN(c2ncnc3nc[nH]c23)C1 49056254 DRXHCNCUXDZAHO-VIFPVBQESA-N 247.302 1.358 0 40 BDAB OC[C@@]12C[C@@H]1CCN(Cc1ccccc1)C2 165372370 HTLIMZCYFUKFSI-KBPBESRZSA-N 217.312 1.891 0 40 BDAB Cn1ccc2ccn(CC3CCOCC3)c(=O)c21 735490023 PWKNAGGDAXZPEW-UHFFFAOYSA-N 246.310 1.767 0 40 BDAB C[C@H](O)[C@H]1CCCN(Cc2cncs2)C1 97236869 YBXPPECFUCGNBT-UWVGGRQHSA-N 226.345 1.736 0 40 BDAB C[C@H]1CN(Cc2nc(C3CC3)no2)[C@@H](C)CO1 106049084 KHDAVECPEWRRIY-IUCAKERBSA-N 237.303 1.556 0 40 BDAB CCc1c(C(=O)O)c2ccccc2[nH]c1=O 2576245 RDABDYFOWPWVIC-UHFFFAOYSA-N 217.224 1.789 0 40 BDAB in-vitro N[C@H]1CN(Cc2ccccc2)CC(F)(F)C1 144131608 NBKHNDIYBVAYEC-LLVKDONJSA-N 226.270 1.855 0 40 BDAB Cc1ccc(OC[C@H](O)Cn2ccnc2)cc1 5612326 OZXVZBSBADBPMK-GFCCVEGCSA-N 232.283 1.631 0 40 BDAB CCC[C@H](C)NS(=O)(=O)c1c(C)noc1C 16093442 GSDFTUONJRHVNK-ZETCQYMHSA-N 246.332 1.758 0 40 BDAB COC(=O)COc1ccc(CCC(C)=O)cc1 19437671 VHRZSSOLZBAVTD-UHFFFAOYSA-N 236.267 1.760 0 40 BDAB COc1cccc([C@H](O)C2CCNCC2)c1 19674947 XILQNTZEDHMQDT-CYBMUJFWSA-N 221.300 1.728 0 40 BDAB O=c1[nH]cnc2c1cnn2-c1ccc(F)c(F)c1 19723831 DWVDCEWEHSHYLS-UHFFFAOYSA-N 248.192 1.387 0 40 BDAB Cc1cnc([C@@H]2CCCN2Cc2cncn2C)[nH]1 205683703 NVYDKVZMUGFIBC-LBPRGKRZSA-N 245.330 1.789 0 40 BDAB CC(=O)[C@H]1CCN(C(=O)c2ccoc2)C1 244947561 DMEKNPJXDCOOED-VIFPVBQESA-N 207.229 1.331 0 40 BDAB CCN1C(=O)COc2ccc(C=O)cc21 19760144 AWEUUXDYWGMWLT-UHFFFAOYSA-N 205.213 1.244 0 40 BDAB Clc1cnn(CC2CN(c3ncccn3)C2)c1 1889084210 GLHFFDMUCWLDEC-UHFFFAOYSA-N 249.705 1.463 0 40 BDAB CN(C)C(=O)c1ccc2c(c1)OCCO2 21768532 FCCCLLUGZCSKHL-UHFFFAOYSA-N 207.229 1.160 0 40 BDAB COc1ccc(Cl)cc1CC(=O)N(C)C 32780773 MUBAVOCUWUAKDX-UHFFFAOYSA-N 227.691 1.979 0 40 BDAB COc1ccc2c(c1)CCC[C@]2(O)CN 35278979 XCTAJOGFZVNQAY-LBPRGKRZSA-N 207.273 1.178 0 40 BDAB O=C(Cn1cccn1)Nc1ccc(F)c(F)c1 32492760 HJVNOSGQNVBZAJ-UHFFFAOYSA-N 237.209 1.800 0 40 BDAB CCc1noc(CN2CCC[C@@H](C)C2)n1 40489561 MHAPVEYEOHPJRA-SECBINFHSA-N 209.293 1.864 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]2C(=O)O 100076730 VGONMHFNYUTBCO-GJMOJQLCSA-N 227.260 1.326 0 40 BDAB CCC[C@@H](C)C(=O)N1CCC[C@H](C(=O)O)C1 20205618 QRKVSHZNNWDWGT-ZJUUUORDSA-N 227.304 1.746 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)c1ccccn1 31391001 XDLUXICBSSIPFD-JTQLQIEISA-N 230.271 1.097 0 40 BDAB CC[C@H](OC[C@@H](O)CN)c1ccccc1 2454840 DVMKGKGMWDJEAY-RYUDHWBXSA-N 209.289 1.474 0 40 BDAB O=C1CSc2sc(=O)sc2SC1 247236 CFBZZQWUZNLDKO-UHFFFAOYSA-N 236.364 1.937 0 40 BDAB CC(=O)Nc1nc2cc(N)ccc2s1 321740 FFTOYMCSFXFQOZ-UHFFFAOYSA-N 207.258 1.837 0 40 BDAB NC[C@H](O)c1cccc(Br)c1 2554000 MKDZOLCWDXTLIF-QMMMGPOBSA-N 216.078 1.441 0 40 BDAB in-vitro O=C(O)[C@H](O)[C@@H](c1ccccc1)N1CCCCC1 1690372 DMFRKOCLWZRURL-CHWSQXEVSA-N 249.310 1.659 0 40 BDAB COc1cc(Cl)c(CC(=O)O)cc1OC 1870679 WKPCQKQQARFCBD-UHFFFAOYSA-N 230.647 1.984 0 40 BDAB CCOP(=O)(CCCCN)OCC 2569991 ABGYRKSUMIOZDY-UHFFFAOYSA-N 209.226 1.991 0 40 BDAB CCCCNC(=O)C(=O)NC1CCCCC1 3072971 XIUWNHNPZXZFOJ-UHFFFAOYSA-N 226.320 1.352 0 40 BDAB O=C(N1CCC[C@H](O)C1)C1(c2ccccc2)CC1 32720077 NMEGOWUYSINAGN-ZDUSSCGKSA-N 245.322 1.702 0 40 BDAB COCC(=O)NCCCc1nc2ccccc2[nH]1 2601800 YVIMJCZNLWOYAB-UHFFFAOYSA-N 247.298 1.258 0 40 BDAB COCCOCC(=O)Nc1ccc2c(c1)CCC2 32868876 NMXPGPKQGMNDPZ-UHFFFAOYSA-N 249.310 1.777 0 40 BDAB N[C@H]1CCN(C(=O)Cc2cccc(Cl)c2)C1 52945329 AYPSTONLESTKPI-NSHDSACASA-N 238.718 1.442 0 40 BDAB O=C(NCc1nccs1)c1cccnc1 41538339 BAZAZNWOSSVVBU-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB CC(C)(C)NC(=N)NCc1nccs1 52043414 ZJVJVRZERXGPHK-UHFFFAOYSA-N 212.322 1.556 0 40 BDAB COCC(=O)N[C@@H](C)Cc1cccc(OC)c1 71902932 RPOWTJXNJMILEY-JTQLQIEISA-N 237.299 1.389 0 40 BDAB CN1CCC2(CC1)C(=O)N(C)c1c(F)cccc12 105050095 AVXIHQDTIBNZBI-UHFFFAOYSA-N 248.301 1.766 0 40 BDAB Cc1ccoc1C(=O)Nc1ccn(C)n1 24477172 IQKLINCCWLAYCF-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB O=C1N[C@@H]2CCCCN2Cc2sccc21 24527452 RBGJSZRYEYJGFI-JTQLQIEISA-N 222.313 1.804 0 40 BDAB CN(CCCC(=O)O)C(=O)c1cc(Cl)c[nH]1 34973946 ITJLOLJJHMWYJP-UHFFFAOYSA-N 244.678 1.605 0 40 BDAB CCn1nccc1C(=O)Nc1nc(C)cc(C)n1 27938799 IVYYHNOCPNVYDK-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB CCOCCS(=O)(=O)c1ccc(OC)cc1 57875707 ZCNADPCSOFIVAJ-UHFFFAOYSA-N 244.312 1.505 0 40 BDAB Cc1noc(C)c1CC(=O)NCCC(C)C 36360787 ONTINDVXUKESAI-UHFFFAOYSA-N 224.304 1.996 0 40 BDAB Cc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 4241625 HOMQPSPEVRFBRQ-WDEREUQCSA-N 205.257 1.383 0 40 BDAB in-vitro CCCc1cc(=O)[nH]c(SCCC(=O)O)n1 4663872 AJUOVUWRCKPBIK-UHFFFAOYSA-N 242.300 1.289 0 40 BDAB O[C@@H]1Cc2ccccc2[C@@H]1NCc1cncnc1 83369355 NGLDHTONWMNULX-KGLIPLIRSA-N 241.294 1.225 0 40 BDAB COc1ccccc1[C@H]1CCN(C(=O)C(=O)O)C1 83910215 KMNNIDADLSJEGR-VIFPVBQESA-N 249.266 1.096 0 40 BDAB Cc1cccc(CS(=O)(=O)[C@H](C)[C@@H](C)O)c1 76065235 OEJFFCGVTKDEQO-GHMZBOCLSA-N 242.340 1.679 0 40 BDAB Cc1c(N)cc(-c2nn3cnnc3s2)cc1N 20134749 SVAQCIHOYIPAQG-UHFFFAOYSA-N 246.299 1.326 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2NOC[C@@H]2C1 95080453 CTIQOBZAVKTZKX-NWDGAFQWSA-N 248.282 1.158 0 40 BDAB in-vitro CO[C@H](C(=O)N1CCN[C@@H](C)C1)c1ccccc1 88058875 SLDHIJNCYFZXOV-AAEUAGOBSA-N 248.326 1.194 0 40 BDAB O=C1NCCCC[C@@H]1NC1CCSCC1 36977573 AEGRAUNVWCZRCR-JTQLQIEISA-N 228.361 1.140 0 40 BDAB CCC[C@H]1C[C@@H](OCCOCC)CN1 217861777 FSCVLYYGDCOZPE-WDEREUQCSA-N 201.310 1.570 0 40 BDAB O=c1c(Cl)c(O)cnn1[C@H]1CCCCO1 34511055 XZBUPOMTNWZPKD-SSDOTTSWSA-N 230.651 1.301 0 40 BDAB COC(=O)[C@H]1CCN(Cc2cncnc2)C[C@H]1C 188114267 FZEFCUJRIJPWIC-PWSUYJOCSA-N 249.314 1.108 0 40 BDAB NNCc1ccc(Br)cc1F 35284957 YVVJWIIUPHLVBK-UHFFFAOYSA-N 219.057 1.552 0 40 BDAB CN[C@@H]1CCCC[C@@H]1N(C(C)=O)C1CC1 79438248 MRMFGOPARWXEPW-NEPJUHHUSA-N 210.321 1.528 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@H](C)c1ccco1 47600517 ICEBUSNMADDZCB-BDAKNGLRSA-N 226.276 1.411 0 40 BDAB O=C(O)C1=CCCN(C(=O)c2ccccc2F)C1 72226967 GZBLLDMLRJFZLF-UHFFFAOYSA-N 249.241 1.683 0 40 BDAB COc1ccc(C(=O)c2ncco2)cc1OC 43210574 NTGXFEMZUXHDDJ-UHFFFAOYSA-N 233.223 1.923 0 40 BDAB N[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225763111 JDVVYQROBUQBAO-YWIQKCBGSA-N 209.211 1.691 0 40 BDAB Fc1ccc(-n2cnnc2[C@H]2CCCNC2)cc1 82552806 QZKOXNHSSOVKAP-JTQLQIEISA-N 246.289 1.873 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2O 40435204 HDPGSWMTDGGUEB-HLTSFMKQSA-N 213.277 1.377 0 40 BDAB C[C@H](Cc1ccccc1)C(=O)NCCC(=O)O 195541613 AOGWPMQZIZAANY-SNVBAGLBSA-N 235.283 1.456 0 40 BDAB Cc1ccoc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C 89701941 ZCDXAJKPRUVMHT-NEPJUHHUSA-N 248.326 1.897 0 40 BDAB CCOC(=O)c1c(N)nn2c(C)cc(C)nc12 82300517 HELCBAAQSWEVPZ-UHFFFAOYSA-N 234.259 1.105 0 40 BDAB Cc1cnn(Cc2ccn(C(C)C)n2)c(=O)c1 195432577 UVNOWHVHNIGNFS-UHFFFAOYSA-N 232.287 1.377 0 40 BDAB CC(C)C(=O)N1C[C@H]2[C@@H](O)CCC[C@H]2C1 96054564 SHPQMRGYSPGSGE-AXFHLTTASA-N 211.305 1.262 0 40 BDAB O=c1[nH]c2c(Cl)ncnc2n1CC1CC1 96511298 CHPUJIWCSWSNRR-UHFFFAOYSA-N 224.651 1.183 0 40 BDAB CN(C)C(=O)[C@H]1Cc2cc(F)ccc2O1 95960946 ZSBSONICHJFPLJ-SNVBAGLBSA-N 209.220 1.217 0 40 BDAB Cc1nc2nc(CC(C)C)nn2c(O)c1C 96781110 UJHSXJPKFZQXPG-UHFFFAOYSA-N 220.276 1.645 0 40 BDAB CC(=O)N1CC[C@]2(c3ccccc3)CCNC[C@H]12 96251840 WCQJCPQKOYWKJR-GJZGRUSLSA-N 244.338 1.539 0 40 BDAB O=C1CCC2(CCN(C(=O)C3CC=CC3)CC2)N1 96228003 PJVXPAYOOJWJTK-UHFFFAOYSA-N 248.326 1.224 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1cc(F)cc(F)c1 97900473 CVNSCRDTIOTXQR-TVQRCGJNSA-N 241.281 1.868 0 40 BDAB O=c1cnc2c(Cl)ncnc2n1CC1CC1 96511279 SDTDYHVNNPKROA-UHFFFAOYSA-N 236.662 1.250 0 40 BDAB COC[C@@H]1CCOC12CN(c1ccc(C)nn1)C2 247889120 FCXUKFVYBFPTCW-NSHDSACASA-N 249.314 1.027 0 40 BDAB CN1CCC[C@H](c2nccnc2-c2ncc[nH]2)C1 257262437 LLKJTBYRDXWJDG-JTQLQIEISA-N 243.314 1.676 0 40 BDAB CC[C@H]1Cc2c(N)ccc(C(=O)O)c2O1 616567646 IHNMGUBEJBRQJC-LURJTMIESA-N 207.229 1.681 0 40 BDAB O=C1CC[C@@]2(CCCN(Cc3ccncc3)C2)O1 585283872 PIYWKRFLZOHSFV-CQSZACIVSA-N 246.310 1.753 0 40 BDAB Cc1ncc(C(=O)N[C@@H]2CC23CCOCC3)n1C 909035073 NWMHSPBLYNBNPS-LLVKDONJSA-N 249.314 1.027 0 40 BDAB O=C(N[C@@H]1CCn2ccnc21)C1(C(F)F)CC1 843601903 PEFIPSHDLGHITE-SSDOTTSWSA-N 241.241 1.489 0 40 BDAB C[C@@H](N)c1ccc(N2CCCC2=O)cc1 57217550 IIPWVKDPLQHHNR-SECBINFHSA-N 204.273 1.833 0 40 BDAB in-vitro C[C@@]1(C(=O)O)CCN(C(=O)[C@H]2CC=CCC2)C1 62912940 FFTXYJSSNUKPPE-GXFFZTMASA-N 237.299 1.666 0 40 BDAB CC(=O)N1CC[C@H](c2ccnc(C)n2)C1 72381482 KGQPHORCPCHLMV-JTQLQIEISA-N 205.261 1.121 0 40 BDAB Nc1cc(N2CC[C@H](F)C2)c(Cl)cn1 894048809 QNTBVAKUOBRILH-LURJTMIESA-N 215.659 1.865 0 40 BDAB CCN(CC)C(=O)NC[C@H](C)C[C@H](C)O 89967712 LGNGMCGSKZEOGT-ZJUUUORDSA-N 216.325 1.445 0 40 BDAB O=C(O)c1cnc2cccc(Br)n12 211088294 BCJXPEXPYCDXGH-UHFFFAOYSA-N 241.044 1.795 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@]2(C[C@H]2CN)C1 211084357 HISLSWCCTVAXLZ-GXFFZTMASA-N 240.347 1.982 0 40 BDAB CCNCc1cc(C)n(CCOC)c1C 223660176 QYFZZEUEIOQJTO-UHFFFAOYSA-N 210.321 1.861 0 40 BDAB CCOC(=O)[C@H]1CC2(CCC(=O)CC2)CN1 148061721 UPMOFMUGLJCPMY-SNVBAGLBSA-N 225.288 1.041 0 40 BDAB O=C1C(=O)N(C(=O)C(F)(F)F)c2ccccc21 5517223 TUVLKOICYXUQBW-UHFFFAOYSA-N 243.140 1.305 0 40 BDAB O=C(OCC1CCNCC1)c1ccc(F)cc1 5001282 FTWJGOCJSWKQEK-UHFFFAOYSA-N 237.274 1.982 0 40 BDAB CCCNC(=S)Nc1nc(C)cc(C)n1 13935685 ZOUMUAIAGXOQSY-UHFFFAOYSA-N 224.333 1.790 0 40 BDAB CC[C@H](C)NC(=O)C[C@H](N)c1ccccc1 19434718 YIKLYLZBWHRKCS-JQWIXIFHSA-N 220.316 1.991 0 40 BDAB COCCNC(=O)N1CCC(=C2CCC2)CC1 1775986114 VVBKAMLAGGWXIJ-UHFFFAOYSA-N 238.331 1.919 0 40 BDAB COC(=O)C[C@@H](N)c1cc(Cl)cc(OC)c1 260792827 ISRZFEQXWRQKFH-SNVBAGLBSA-N 243.690 1.912 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)c1cccnc1 46406392 YPDATGYJOOFSOI-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB COC[C@@]12CCCO[C@@H]1CCN(C(C)=O)C2 2055771592 KSDBMUXLKMSLOQ-NEPJUHHUSA-N 227.304 1.050 0 40 BDAB CSc1cccc(NC(=O)N[C@H](C)CO)c1 40525516 AHUPGHCGACPFTB-MRVPVSSYSA-N 240.328 1.911 0 40 BDAB C[n+]1cccc(Oc2ccc[n+](C)c2)c1 1590238 XVJUCIGOHUQQHK-UHFFFAOYSA-N 202.257 1.128 0 40 BDAB CCN(CC)CCNc1ncnc2c1cnn2C 1718453 FWNADWXPXBMOGT-UHFFFAOYSA-N 248.334 1.117 0 40 BDAB CCOC(=O)C1(C(=O)OCC)CC(C)C1 1725575 CLSYQNLJGWLNKH-UHFFFAOYSA-N 214.261 1.529 0 40 BDAB CCOCC(=O)Nc1nc(C)cs1 2735176 LAAWPDAYIQAYFP-UHFFFAOYSA-N 200.263 1.427 0 40 BDAB CC(C)(C)NC[C@H](O)COc1ccccc1 213022 DTCRATFVXVJSBT-NSHDSACASA-N 223.316 1.814 0 40 BDAB Nc1cc2c(cc1N)[C@H](O)c1ccccc1-2 4823587 DHRNBXOPNINNAD-CYBMUJFWSA-N 212.252 1.913 0 40 BDAB COC(=O)[C@H]1CCCN1C(=O)c1cccc(C)c1 32179157 QZCQSCWQKLPTLU-GFCCVEGCSA-N 247.294 1.773 0 40 BDAB in-vitro Brc1cnn(-c2ccncn2)c1 40863596 ZRLMNBQRJUGUDW-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB in-vitro N[C@@H](CSCc1cccs1)C(=O)O 8628493 SYRYKNATHQOKRT-ZETCQYMHSA-N 217.315 1.393 0 40 BDAB O=C(NC1CCCCC1)N[C@H]1CCCC[C@H]1O 52003251 COBUPCITNIOADZ-NWDGAFQWSA-N 240.347 1.922 0 40 BDAB CN1CCN(C(=O)CCc2ccsc2)CC1 32731154 XJEJZYTZQIBXLV-UHFFFAOYSA-N 238.356 1.455 0 40 BDAB CCOC(=O)c1cc(=O)c2ccc(OC)cc2o1 480090 QBQCROLDTZVZHW-UHFFFAOYSA-N 248.234 1.978 0 40 BDAB CC(C)(C)NC(=O)CCNC(=O)c1ccoc1 32967571 KBZUMMXLZQSKSB-UHFFFAOYSA-N 238.287 1.314 0 40 BDAB OCc1ccncc1I 59551853 BKTUQJGMSNKMCE-UHFFFAOYSA-N 235.024 1.179 0 40 BDAB CCCCC[C@H](C)NC(=O)CN1CCCC1=O 60747752 QZHUJNUFLKWQGI-NSHDSACASA-N 240.347 1.694 0 40 BDAB Cc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)o1 587055 ZHWFVLGHJFIHPU-TWGQIWQCSA-N 236.296 1.618 0 40 BDAB CN1CCC(O)(c2ccc(F)c(F)c2)CC1 55236811 ZFYVIWZQAZVDCO-UHFFFAOYSA-N 227.254 1.878 0 40 BDAB CCOC(=O)c1ccn2nc3ncccc3c2n1 12505828 WIFLBHUDHVIZSJ-UHFFFAOYSA-N 242.238 1.454 0 40 BDAB CCOC(=O)c1c(N)ccc2cc[nH]c12 34502311 URJOBQJGQMZSTN-UHFFFAOYSA-N 204.229 1.927 0 40 BDAB C1CC1c1noc(N[C@H]2C[C@H]3CC[C@H]2O3)n1 107362244 HWQYCCLFQDZLEU-HRDYMLBCSA-N 221.260 1.679 0 40 BDAB CCC1(CC)[C@@H](OC)C[C@H]1N[C@H](C)CO 108329891 LKRFGQWJECYRMS-MXWKQRLJSA-N 215.337 1.551 0 40 BDAB COC(=O)N[C@@H](C)c1nc2ccccc2[nH]1 10381637 NMERIHPCULCYRU-ZETCQYMHSA-N 219.244 1.980 0 40 BDAB C[C@@H](N(C)C(=O)Cn1cncn1)C(C)(C)C 58311769 YULPIYOSUFIPJM-SECBINFHSA-N 224.308 1.171 0 40 BDAB COc1ccccc1N1CCC[C@@H](N)C1 36456380 BFLRVPIWYLEUOC-SNVBAGLBSA-N 206.289 1.623 0 40 BDAB in-vitro CCONC(=O)c1ccc(-c2nc(C)no2)cc1 48250062 YQHRBQMRULFDJR-UHFFFAOYSA-N 247.254 1.726 0 40 BDAB Cc1ccc(C(=O)N2CCCC2)c(C)n1 48369768 UOLSKPHFEJNBDZ-UHFFFAOYSA-N 204.273 1.934 0 40 BDAB Cc1cccnc1NC(=O)C1=COCCO1 48782398 WSYVBZPAWMITGP-UHFFFAOYSA-N 220.228 1.217 0 40 BDAB CCC[C@@H]1C[C@@H](CSc2ncn[nH]2)OC1=O 13471622 WGWQCMXIDJEPSO-SFYZADRCSA-N 241.316 1.629 0 40 BDAB CC(=O)N[C@H](C(=O)O)c1ccc(F)c(C)c1 82525517 RSTRSGPYIINOTA-JTQLQIEISA-N 225.219 1.396 0 40 BDAB CCCCN1C(=O)C2=C(CCCC2)[C@H]1O 6051055 BKYRRLZWNPENRV-LLVKDONJSA-N 209.289 1.818 0 40 BDAB OCCCSc1nnnn1C1CCCCC1 65534338 LVNQYHXVEHHHGR-UHFFFAOYSA-N 242.348 1.653 0 40 BDAB CCOC(=O)[C@@H]1CC(C)(C)N2CCC[C@@H]12 14987418 KKHJUVUUBQTBMI-ZJUUUORDSA-N 211.305 1.812 0 40 BDAB COc1cc(OC)c2cc3c(=O)[nH]ncn3c2c1 9090118 SNEOQXQIGDXQBI-UHFFFAOYSA-N 245.238 1.193 0 40 BDAB O=C(O)[C@@H]1[C@@H](C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1C2 4952094 IXKXWOPQJSDTFX-RHYQMDGZSA-N 249.310 1.522 0 40 BDAB O=C(c1ccoc1)N1CCC[C@@H](n2cccn2)C1 69328700 LONZGAKBEPSPII-GFCCVEGCSA-N 245.282 1.953 0 40 BDAB CCOC(=O)[C@]1(N)C[C@H]1c1ccccc1 75422378 DXQQKLKCMSJJEX-JQWIXIFHSA-N 205.257 1.435 0 40 BDAB C[C@H](O)[C@@H](C)Sc1nnc(N(C)C)s1 87140224 JONCKSXAMCNCDM-NTSWFWBYSA-N 233.362 1.466 0 40 BDAB CCC(CC)(CCO)CNC(=O)[C@@H]1C[C@H]1C 89943006 MEQUMLCUFXHFEF-GHMZBOCLSA-N 227.348 1.947 0 40 BDAB O=C(NC1CC1)N[C@@H]1CCC[C@@H]1n1ccnc1 72289178 MNTOIPZONCHBKV-MNOVXSKESA-N 234.303 1.438 0 40 BDAB CC(C)c1nsc(N2CCOC[C@@H]2C)n1 89941378 PHKKDGZMNBFOGA-QMMMGPOBSA-N 227.333 1.887 0 40 BDAB CO[C@H](C)C(=O)Nc1ccc(O)cc1F 97082207 OLJIHKXGMXFNJT-ZCFIWIBFSA-N 213.208 1.505 0 40 BDAB Cn1ncc2c(N3CCCSCC3)ncnc21 97159070 JOOZSEKZPFNKLA-UHFFFAOYSA-N 249.343 1.307 0 40 BDAB CC(C)Oc1nccnc1N[C@@H](C)CO 97379695 YJJLLUMDLRIVOH-QMMMGPOBSA-N 211.265 1.057 0 40 BDAB COC[C@](C)(CCO)NC(=O)c1ccsc1 95994504 HKDWFYIFUMVZDN-NSHDSACASA-N 243.328 1.265 0 40 BDAB COC(=O)[C@](C)(NCc1cccnc1)C1CC1 95981792 PZCAPBFVZHNSJD-CYBMUJFWSA-N 234.299 1.513 0 40 BDAB CCS(=O)(=O)C[C@@H](C)N[C@H](C)c1ccco1 89637926 QUEMIDGVIGJMOF-NXEZZACHSA-N 245.344 1.753 0 40 BDAB c1nc2n(c1CN1CCCCC1)CCNCC2 306138700 SERPHXLRFSNECG-UHFFFAOYSA-N 234.347 1.015 0 40 BDAB CCN1CCCC[C@H]1c1ccc(=O)[nH]c1 68590751 MMRXAHLUPIUIOF-NSHDSACASA-N 206.289 1.922 0 40 BDAB CC(=O)c1coc(=O)c2c(O)cc(O)cc12 8921 FSBMFCYVCBKNCL-UHFFFAOYSA-N 220.180 1.407 0 40 BDAB biogenic COc1cc(-c2cnn(C)c2)cnc1C 32914742 VDDMPIHMSAUKMW-UHFFFAOYSA-N 203.245 1.799 0 40 BDAB O=C(O)CCc1ccc2c(c1)NC(=O)CC2 3845230 KJCRQSOLDRREJB-UHFFFAOYSA-N 219.240 1.589 0 40 BDAB biogenic CCCn1cc(C(=O)[C@H]2C[C@@H]2C(=O)O)cn1 217828135 SIFMDURJKAFTLE-IUCAKERBSA-N 222.244 1.197 0 40 BDAB Nc1cc(C(=O)O)ccc1OCC(F)F 37756316 OUZDZKUMDKRODS-UHFFFAOYSA-N 217.171 1.611 0 40 BDAB Fc1ccccc1CNC[C@@H]1CCCN1 72202923 IWKGDCGWFPAIGQ-NSHDSACASA-N 208.280 1.667 0 40 BDAB O=Cc1cccn1-c1ccc(Cl)nn1 72221320 GFFCIMHWNVTRHL-UHFFFAOYSA-N 207.620 1.733 0 40 BDAB CN[C@H]1CCCN(c2ncc(C)c(Cl)n2)C1 72203546 HUZJRAXNHHTFKT-VIFPVBQESA-N 240.738 1.627 0 40 BDAB Cn1c(N2CC[C@@H](O)C2)nc2ccccc21 70609156 KICRRFCVTUZTHP-SECBINFHSA-N 217.272 1.144 0 40 BDAB CC(C)CNS(=O)(=O)c1cnn(C(C)C)c1 72239304 RLBJHLVCTLNCOY-UHFFFAOYSA-N 245.348 1.398 0 40 BDAB OCCCN1CCC[C@H]1COc1ccccc1 79090837 IAPNZBICPKVPBY-ZDUSSCGKSA-N 235.327 1.912 0 40 BDAB O=C(Cc1ccsc1)NC[C@@H]1CCCNC1 40434215 HSOMIDZCXJEAEZ-LLVKDONJSA-N 238.356 1.406 0 40 BDAB Nc1[nH]nc2ccc(C3OCCCO3)cc12 71789053 UCRNCTRSYATOQP-UHFFFAOYSA-N 219.244 1.581 0 40 BDAB O=c1cc(-c2ccncc2)nc(C2CC2)[nH]1 44119346 FXXMVCKPDRDDGK-UHFFFAOYSA-N 213.240 1.709 0 40 BDAB Cc1cc(N2CCC[C@H](C)[C@@H]2CO)nc(C)n1 521398605 UCGPWIILJIHEJW-CABZTGNLSA-N 235.331 1.691 0 40 BDAB Cc1ccccc1CNC(=O)[C@@H]1CCCN(C)C1 82305387 CGPZDSFUJBHKIA-CQSZACIVSA-N 246.354 1.953 0 40 BDAB COC(=O)C(=O)c1cc(F)ccc1OC 49815094 FEWJDMADOXJIJV-UHFFFAOYSA-N 212.176 1.190 0 40 BDAB O=C(O)[C@@H](CN1CCOCC1)c1ccccc1 41265484 BKDMEABBPCDADM-LBPRGKRZSA-N 235.283 1.187 0 40 BDAB CC[C@H](C)NC(=O)Cn1ncc2c1CCCC2 195573702 FGGCVVXEUQGJGT-JTQLQIEISA-N 235.331 1.677 0 40 BDAB CC(C)NC(=O)COc1nn(C)c2ccccc12 226754984 NIEMNKGXQTWBAZ-UHFFFAOYSA-N 247.298 1.477 0 40 BDAB CSc1nsc(NC(=O)N2CCCC2)n1 89496636 JOUXWGWLWNJCBT-UHFFFAOYSA-N 244.345 1.888 0 40 BDAB NCc1cccc(F)c1N1CCOCC1 82641316 FQDLPNIVAJBIJH-UHFFFAOYSA-N 210.252 1.121 0 40 BDAB O=C(NCC1(CO)CC1)NC1CCCCC1 49030178 KLNXPMGPZQRZRA-UHFFFAOYSA-N 226.320 1.391 0 40 BDAB CC[C@@H](C)N1CCS(=O)(=O)C[C@H](C)C1 192849427 VOHPYRXRTUQANO-NXEZZACHSA-N 219.350 1.151 0 40 BDAB Brc1ccncc1N1CCOCC1 95081277 NEJKKKLFVAWAFX-UHFFFAOYSA-N 243.104 1.681 0 40 BDAB CN(CC(F)(F)F)C1(C(N)=O)CCCC1 93213281 FHCQJXXGMUPLLZ-UHFFFAOYSA-N 224.226 1.279 0 40 BDAB Cc1nn(C)c(F)c1I 95098453 KRGUIDRTMOLUIK-UHFFFAOYSA-N 240.019 1.472 0 40 BDAB CN(C(=O)OC(C)(C)C)C1(C(=O)O)CC1 96675750 SGWWJFJPLPQMBP-UHFFFAOYSA-N 215.249 1.471 0 40 BDAB CC(C)(CC(N)=O)NC(=O)C[C@H]1C=CCC1 97374590 JEHIORAIJQEJLX-VIFPVBQESA-N 224.304 1.113 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1cccs1 259739548 RWIPGVSQZWLLSB-SFYZADRCSA-N 211.286 1.224 0 40 BDAB Cc1nc(C(=O)N2C[C@@H]3CCCCN[C@@H]3C2)co1 257302920 SFAAPORMCBXUMD-WDEREUQCSA-N 249.314 1.197 0 40 BDAB CC(=O)n1ncc2ncc(Br)cc21 89157539 DXLKIGFFFNFTHS-UHFFFAOYSA-N 240.060 1.854 0 40 BDAB COC(C)(C)C[C@H](C)N[C@H]1CCN(C)C1 42545297 BJBKCVVGFIFJTQ-QWRGUYRKSA-N 214.353 1.484 0 40 BDAB CCN(CC)C(=O)c1c(N)cnn1C(C)C 685936039 BINHTHZYDASYCC-UHFFFAOYSA-N 224.308 1.528 0 40 BDAB Cc1cc(C)n(CCNC(=O)C(C)(C)C)n1 44158714 QEQCRTDZSDSXRX-UHFFFAOYSA-N 223.320 1.662 0 40 BDAB C[C@@H](C(=O)N[C@H](C)c1ccncc1)n1cncn1 44576754 XSEBSEACBKCFFL-ZJUUUORDSA-N 245.286 1.112 0 40 BDAB Nc1c(Br)cnc2[nH]ccc12 44712750 YNPBMEIOVLUOBH-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB in-vitro CCNC(=O)C1CCN(CC(F)(F)F)CC1 45771943 IBQUTGDETJLLOZ-UHFFFAOYSA-N 238.253 1.397 0 40 BDAB C[C@@H](c1ncccn1)N1CCn2cccc2C1 932526660 OBOSMKAGGBDOQI-NSHDSACASA-N 228.299 1.855 0 40 BDAB NC[C@@H]1CCN(C(=O)/C=C/c2ccc(F)cc2)C1 50246215 VLVGHDQONOMCST-UXONFWTHSA-N 248.301 1.646 0 40 BDAB O=C(O)c1ccc(CC2CCNCC2)cc1 59031660 AYRUFIFPKQIBRY-UHFFFAOYSA-N 219.284 1.927 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)n1 85321525 VKPJLJVJEXCUCO-VHSXEESVSA-N 248.282 1.373 0 40 BDAB CC(C)N(C)S(=O)(=O)c1cccs1 78275821 IFSPISVQZWBQGM-UHFFFAOYSA-N 219.331 1.777 0 40 BDAB CS(=O)(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 65554787 NGYTUPNYBALIQU-RNFRBKRXSA-N 245.266 1.657 0 40 BDAB CC(C)c1nnc(CSCC(=O)O)o1 223765909 VMPBQYKGRCZCAU-UHFFFAOYSA-N 216.262 1.511 0 40 BDAB COC(=O)c1c(OC)ccc2[nH]cnc12 115185942 DCPXENHBDXBDBU-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1CCC(=O)CO1 222404549 MJQBAHSZHJTIBL-QMMMGPOBSA-N 200.234 1.076 0 40 BDAB N[C@@H](CC(=O)N1CCCC1)c1ccccc1 19475237 DEGFZOOSPLABMU-LBPRGKRZSA-N 218.300 1.699 0 40 BDAB CCN(CC)C(=O)c1cnc(C)nc1C 19937001 SVWJNXVNOOVNAP-UHFFFAOYSA-N 207.277 1.575 0 40 BDAB Cn1ccs/c1=N\C(=O)c1cccc(F)c1 6335058 BRMFLBFJKHFKQM-QBFSEMIESA-N 236.271 1.967 0 40 BDAB O=C(/C=C/c1cccc(F)c1)N[C@@H]1CCCNC1 120325558 QGCCJDQHZYGRRD-KTRBRXNASA-N 248.301 1.707 0 40 BDAB CC(C)(C)NC(=O)Cc1ccccc1N 20155687 IWIGBZVMPPRSQH-UHFFFAOYSA-N 206.289 1.726 0 40 BDAB CN1CCN(C(=O)N2Cc3ccccc3C2)CC1 585148573 VTQMNUTUQCLJRX-UHFFFAOYSA-N 245.326 1.370 0 40 BDAB CN(C)C[C@H](O)COc1ccccc1Cl 5509055 DCQJMOLLXNYKCU-VIFPVBQESA-N 229.707 1.641 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1ccncc1 40539601 UIQBQRKPJGBTAJ-QMMMGPOBSA-N 231.198 1.313 0 40 BDAB CN1C(=O)[C@@H](c2ccccc2)NC1=S 28405739 NXAUWIJBHLAUCB-MRVPVSSYSA-N 206.270 1.074 0 40 BDAB CO[C@H](CCSC)CNC(=O)C1CC1 1775968095 PGRSMBLYMUGLNR-SECBINFHSA-N 217.334 1.281 0 40 BDAB Cc1cc(C)nc(OC[C@H]2CC[C@@H](N)C2)n1 718195065 SFTNCYUEZUSIRJ-WDEREUQCSA-N 221.304 1.600 0 40 BDAB C[C@H]1CN(c2cc(CN)ccn2)C[C@@H](C)O1 19258754 XQGJZQMWOAJTNK-AOOOYVTPSA-N 221.304 1.154 0 40 BDAB CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)[nH]1 38530141 ROZCMVNPWNQNEH-UHFFFAOYSA-N 226.280 1.051 0 40 BDAB in-vitro O=C(O)CCCc1ccc2[nH]c(=O)[nH]c2c1 20217134 XNEGUTSSQSNXMQ-UHFFFAOYSA-N 220.228 1.264 0 40 BDAB in-vitro COc1ccc(-c2cc(N)n(CCO)n2)cc1 20284682 VGGDVVLEGHRKHR-UHFFFAOYSA-N 233.271 1.133 0 40 BDAB CNC(=O)[C@H](C)N1CCC[C@H](C(F)(F)F)C1 40465806 QOIBZHLMNQQJER-YUMQZZPRSA-N 238.253 1.395 0 40 BDAB COC(=O)CCn1c(=O)oc2ccccc21 20305771 SIBGBKAOFDQIDC-UHFFFAOYSA-N 221.212 1.158 0 40 BDAB NNc1ncnc2c1cnn2Cc1ccccc1 45342 ZALFWPZLXIOEBV-UHFFFAOYSA-N 240.270 1.160 0 40 BDAB COC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 489536 JYUDOMSPXHSDIA-MNOVXSKESA-N 212.245 1.281 0 40 BDAB O=C(CN1CCCC1)Nc1cccc(F)c1 7786235 BCQADMHXYJIFRU-UHFFFAOYSA-N 222.263 1.860 0 40 BDAB COc1ccc2c3c([nH]c2c1N)[C@@H](C)NCC3 1582983 WXIJGUPZJIXTMQ-SSDOTTSWSA-N 231.299 1.965 0 40 BDAB C[C@H]1C(c2ccccc2)=[N+]([O-])C(C)(C)N1O 201548 YEAXBZFAJJXKTD-VIFPVBQESA-N 220.272 1.815 0 40 BDAB CC1(C)Oc2ccccc2O[C@H]1C(=O)O 3160665 GKJOBUALJAKXCM-VIFPVBQESA-N 208.213 1.690 0 40 BDAB CC(=O)OCc1ccc(/C=C/C(=O)O)o1 2504895 HYGANIWUSDOXIM-SNAWJCMRSA-N 210.185 1.441 0 40 BDAB O=C1OCC[C@@H]2CN(Cc3ccccc3)C[C@@H]12 4203323 XLCRTPSFIQQHEF-CHWSQXEVSA-N 231.295 1.682 0 40 BDAB CCOC(=O)/C=C1\NCCc2ccccc21 4933976 BILLEFDKSPJMMN-XFXZXTDPSA-N 217.268 1.736 0 40 BDAB COc1ccccc1CNC(=O)c1cnn(C)c1 8136443 RCMIAVSTZYLGFD-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB COC(=O)c1cc2c(OC)ccc(OC)c2n1C 8416891 JGHWIOCBWKECAJ-UHFFFAOYSA-N 249.266 1.982 0 40 BDAB CCCC(=O)NCc1cc2ccccc2[nH]c1=O 41157201 HSLVCIFBTDLSNL-UHFFFAOYSA-N 244.294 1.944 0 40 BDAB Cc1cccc(Nc2cn[nH]c(=O)n2)c1 11991489 NJNWRBKZSUOTFZ-UHFFFAOYSA-N 202.217 1.217 0 40 BDAB N[C@H]1CC[C@H](NC(=O)C2CCCC2)CC1 100809660 XQIAOPKYRQEQAX-PHIMTYICSA-N 210.321 1.563 0 40 BDAB O=c1[nH]c(-c2cccnc2)nc2c1CCC2 42401132 NKDKRVBYBUMYGT-UHFFFAOYSA-N 213.240 1.321 0 40 BDAB in-vitro CSc1c2c(nc3ncnn13)CCC2 1016666 OZVSYHDHHTXSOC-UHFFFAOYSA-N 206.274 1.335 0 40 BDAB Cc1ccn([C@H](C)[C@H]2CCCN2CCN)n1 22763128 TZNNEOLHPHZQRJ-VXGBXAGGSA-N 222.336 1.176 0 40 BDAB CSc1n[nH]c(N)c1-c1nc(C(C)C)no1 62710835 BLXXGLHLMHGVGC-UHFFFAOYSA-N 239.304 1.887 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1ccc(F)cc1F 62713186 JRGIOEFELDEYJX-OIBJUYFYSA-N 213.183 1.234 0 40 BDAB CCn1c(=S)[nH]c2c(c1=O)S[C@@H](C)C2 26420963 JPYCWPSSUPBOCJ-YFKPBYRVSA-N 228.342 1.962 0 40 BDAB CSCc1cc(O)nc(SC)n1 26506832 JISZMBRDNCBNJC-UHFFFAOYSA-N 202.304 1.767 0 40 BDAB CN(C)C(=O)c1cc(=O)c2ccccc2o1 47651798 RRPLNYFEZWCHGG-UHFFFAOYSA-N 217.224 1.495 0 40 BDAB COCc1c(C(=O)O)cnn1-c1ccccc1 75419434 WXNJBHPFRNTEEX-UHFFFAOYSA-N 232.239 1.717 0 40 BDAB in-vitro CCNC(=O)c1nn(-c2ccccc2)nc1C 10023654 HBTXWVGHWDHRPU-UHFFFAOYSA-N 230.271 1.325 0 40 BDAB CCN(CC(C)C)C(=O)C1CCOCC1 58323512 PRZXNCLQAUXISI-UHFFFAOYSA-N 213.321 1.918 0 40 BDAB CCn1cc(C(=O)Nc2ccc(C)cn2)cn1 27938139 YCWKBCOLPGQGPT-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB CC(C)NC(=O)[C@H](C)n1c(=O)oc2ccccc21 12932167 NNFVJHGHFGMHGW-VIFPVBQESA-N 248.282 1.680 0 40 BDAB O=c1cn[nH]c(NC2CCCCCCC2)n1 5009528 WHAMQGWXIXSKDG-UHFFFAOYSA-N 222.292 1.690 0 40 BDAB O=C(NC1CC1)[C@H]1Cc2cc(Cl)ccc2O1 17122784 PPFOIGXCCJVWRL-LLVKDONJSA-N 237.686 1.922 0 40 BDAB C[C@H](CC(=O)O)CC(=O)N1CCCCC1 4700421 UVLUTFPNPMQNQB-VIFPVBQESA-N 213.277 1.500 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(F)c(F)c1 6856966 IHACGTMRWZDQOA-UHFFFAOYSA-N 242.225 1.430 0 40 BDAB CC(=O)NCCC(=O)N1CCc2ccccc21 5937453 OZUKOYQGRNESRA-UHFFFAOYSA-N 232.283 1.102 0 40 BDAB CCc1nsc(N2C[C@H](C)O[C@@H](C)C2)n1 80761417 PZBPUSAORMEYOP-YUMQZZPRSA-N 227.333 1.714 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(F)cc1 7643225 OOSNHSPJYDZZSX-MRVPVSSYSA-N 238.262 1.080 0 40 BDAB COC[C@@H](Nc1ccc(OC)nc1)C1CC1 87476776 JIQQZTYRYGWYDD-LLVKDONJSA-N 222.288 1.927 0 40 BDAB COC(=O)[C@@]1(c2ccccc2)CCNC1 79047990 NOZPVSPICUEDBC-LBPRGKRZSA-N 205.257 1.091 0 40 BDAB in-vitro COc1cnc(Br)c(C)n1 95774757 CFMIAFDBSYBFHE-UHFFFAOYSA-N 203.039 1.556 0 40 BDAB CCOC(=O)c1ccc([C@@H]2COCCN2)cc1 306145985 XYBQGRSFKUNUPP-LBPRGKRZSA-N 235.283 1.524 0 40 BDAB CN1CCC[C@@H]1c1cccc(CCC(=O)O)n1 72344504 KVSZKDGWGLUHGU-GFCCVEGCSA-N 234.299 1.866 0 40 BDAB C[C@@H]1CN(S(C)(=O)=O)c2ccccc21 38313087 XKIXGUCVVVZCMV-MRVPVSSYSA-N 211.286 1.570 0 40 BDAB Cc1ccccc1[C@@H](O)CNC(=O)NCC1CC1 79028278 DQJZHHHZYSZDPX-ZDUSSCGKSA-N 248.326 1.738 0 40 BDAB CN(C)[C@@H](CN)c1cc(Cl)cs1 72220818 FLHHHDFMNIDNPA-ZETCQYMHSA-N 204.726 1.963 0 40 BDAB COC(=O)/C=C/c1ccc(C(=O)O)cc1 39075529 WNQUXRWZRJWTBX-QPJJXVBHSA-N 206.197 1.571 0 40 BDAB in-vitro CCCC(=O)NC[C@@H](C(=O)O)c1ccccc1 61608591 XBJMSWXBFFHXQG-LLVKDONJSA-N 235.283 1.771 0 40 BDAB CCCN(CCC)C[C@@H](O)CNC1CC1 36950390 GTJCMTPGSORVRS-LBPRGKRZSA-N 214.353 1.221 0 40 BDAB c1ccc2[nH]c(CCN3CCOCC3)nc2c1 31559660 CKRDLQLQCBZUBQ-UHFFFAOYSA-N 231.299 1.438 0 40 BDAB O=C(NC[C@@H]1CCCNC1)OCc1ccccc1 39951991 OQLARKAOVCMSQV-CYBMUJFWSA-N 248.326 1.912 0 40 BDAB CCCC[C@]12CNC[C@](C)(CN(C)C1)[C@@H]2O 70666322 DVMUGLYTZFLUFI-XQQFMLRXSA-N 226.364 1.079 0 40 BDAB N[C@@H]1CCCC[C@@H]1NCc1ccc2c(c1)OCO2 218854862 BVKHEYIEIBVHII-NEPJUHHUSA-N 248.326 1.775 0 40 BDAB COC(=O)N1CCO[C@H](c2ccccc2F)C1 41171842 KVCMTFPSIQPNGS-NSHDSACASA-N 239.246 1.965 0 40 BDAB CCOC(=O)c1nn(C(C)C)c(N)c1C 82823031 GDSWANXAQNZIKZ-UHFFFAOYSA-N 211.265 1.531 0 40 BDAB NNc1ncnc2c1cnn2-c1cccc(F)c1 85398060 YWUXGFHZMYAIRJ-UHFFFAOYSA-N 244.233 1.240 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]([C@@H](N)C(=O)O)C2 225467125 WALVRSLOXOEXQZ-HAYRHPOISA-N 211.305 1.861 0 40 BDAB O=C1C(O)=C(c2ccc(O)cc2)[C@H]2CCCN12 85772948 KFPFLSSRTQAZQF-SNVBAGLBSA-N 231.251 1.666 0 40 BDAB Nc1c(C(=O)O)cnc2c(F)ccc(F)c12 47913062 KAVJKLFAPWCDQF-UHFFFAOYSA-N 224.166 1.793 0 40 BDAB COc1ccccc1Cn1cc(C(=O)O)cn1 43457377 QCSVQYLQXBJCFA-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB O=C(O)CNc1cccc(C(F)(F)F)n1 40448145 KKIOYWDQZJOMOJ-UHFFFAOYSA-N 220.150 1.597 0 40 BDAB CC(=O)Nc1cccc(NC(=O)c2cnco2)c1 82333762 UQVAESMSFUUGQZ-UHFFFAOYSA-N 245.238 1.885 0 40 BDAB NC(=O)c1c(F)cc(OC(F)F)cc1F 97212555 DGYJVDOYUIMWJQ-UHFFFAOYSA-N 223.125 1.665 0 40 BDAB O=C(O)c1cc([N+](=O)[O-])c(C(=O)O)cc1Cl 147083096 GFVQORMGWSXQME-UHFFFAOYSA-N 245.574 1.645 0 40 BDAB Cn1cc(N)c(O[C@@H]2CC[C@@H]3C=CC=C[C@H]32)n1 230108686 MILYOLUIEFOGPH-HOSYDEDBSA-N 231.299 1.902 0 40 BDAB Cc1cc(N2CCC(C(=O)O)CC2)[nH]n1 96517170 AJBSTKOWGCHKGI-UHFFFAOYSA-N 209.249 1.019 0 40 BDAB COC(=O)[C@]1(C)CCN([C@@H]2CCCC[C@H]2O)C1 245338973 PSTYTNIKHJPIFB-NQBHXWOUSA-N 241.331 1.175 0 40 BDAB CC(C)n1ccnc1[C@H](N)[C@H]1CCCOC1 242648993 RPJSBYXOKWUVIT-WDEREUQCSA-N 223.320 1.890 0 40 BDAB CN1CCC(N2CCC[C@H]2c2cnccn2)CC1 257317689 VKUNSVPFKSWEQH-AWEZNQCLSA-N 246.358 1.708 0 40 BDAB Cc1nc(Nc2ccccn2)cc(C2CNC2)n1 257292539 QMABOMPBQQMQCZ-UHFFFAOYSA-N 241.298 1.610 0 40 BDAB COc1cc(Cl)cc(N2CCNCC2)c1 84500209 RLTQWHLFGHJVFI-UHFFFAOYSA-N 226.707 1.758 0 40 BDAB Cc1c(CNc2cc(C3CC3)nn2C)cnn1C 256053553 RXPCEGVYJIJOIZ-UHFFFAOYSA-N 245.330 1.952 0 40 BDAB CCOc1ccc(C(=O)CCC(N)=O)cc1 41234637 FMPSRUHDQDWHLB-UHFFFAOYSA-N 221.256 1.534 0 40 BDAB Cc1nc(N)cc([C@H]2CN(C(C)C)CCO2)n1 257343499 ZTGYRHNPCJHRBM-LLVKDONJSA-N 236.319 1.149 0 40 BDAB CCn1cc(-c2noc([C@@H]3CCCN3)n2)cn1 575410820 KKQBJKPXPMJGMH-VIFPVBQESA-N 233.275 1.378 0 40 BDAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCC1 15540162 NQOFZJFIMHQBEK-UHFFFAOYSA-N 231.255 1.595 0 40 BDAB C[C@H](CN(C(=O)c1ccco1)C1CC1)C(=O)O 71730726 ZOHPUDPFTRRSHB-MRVPVSSYSA-N 237.255 1.605 0 40 BDAB COc1cc2c(cc1OC)-c1nc(N)ncc1C2 72416063 FIPHWPZGQIQIML-UHFFFAOYSA-N 243.266 1.647 0 40 BDAB Nc1cc(F)cc(OC(F)(F)F)c1N 169800724 KXWFESLOGHXFJE-UHFFFAOYSA-N 210.130 1.889 0 40 BDAB O=C(NCc1cn[nH]n1)Nc1ccccc1 97011173 QYEOYLDFGPGJAR-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB COC[C@H](O)CN[C@H](C)Cc1ccccc1C 97228425 FZZQYQMZAAONDL-TZMCWYRMSA-N 237.343 1.523 0 40 BDAB CCCNC1=NS(=O)(=O)c2ccccc21 1575119 RXNKKWDYUAOLIW-UHFFFAOYSA-N 224.285 1.135 0 40 BDAB Cc1ccccc1NC(=O)c1c[nH]nc1N 9238202 UOJFTOFCKFWQHB-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB CC[C@@H]1SC(CC)(CC)C(=O)NC1=O 5599397 PORRHAZSDCFNQI-ZETCQYMHSA-N 215.318 1.713 0 40 BDAB CCNC(=S)Nc1nc(C)cs1 5553065 AFAKZSJEQYSXTB-UHFFFAOYSA-N 201.320 1.758 0 40 BDAB CN1C[C@@H](C(=O)O)[C@]2(Cc3ccccc3C2=O)C1 19587113 QPJACMHLISCDJD-FZMZJTMJSA-N 245.278 1.058 0 40 BDAB O=C(O)CSc1ccc2c(c1)OCCO2 3886525 OKQUASIPWNWBNL-UHFFFAOYSA-N 226.253 1.635 0 40 BDAB in-vitro C[C@@H](O)CNCCOc1ccc(Cl)cc1 8753698 ACNCVZJQIZXBCZ-SECBINFHSA-N 229.707 1.689 0 40 BDAB CCS(=O)(=O)N[C@H](C)c1ccc(OC)cc1 14220770 KWZLWIYKFTXDQH-SECBINFHSA-N 243.328 1.696 0 40 BDAB Cc1nc(-c2cccc(N)c2)n(CC(=O)O)c1C 39320308 SRRFTKXZKASDPO-UHFFFAOYSA-N 245.282 1.834 0 40 BDAB CC(C)n1cc(NC(=O)c2cnccn2)cn1 4753775 ZMSOLXTWCNKIDR-UHFFFAOYSA-N 231.259 1.506 0 40 BDAB Cc1nsc(OC[C@H]2CCCN2C)n1 585652771 VYSAGUQMRQWAET-MRVPVSSYSA-N 213.306 1.320 0 40 BDAB Cc1cc(C(=O)NCc2cccc(CO)c2)on1 71353288 NQIOEWZOOXEWQD-UHFFFAOYSA-N 246.266 1.405 0 40 BDAB Cn1cc(NC(=O)[C@@]2(C)CC2(Cl)Cl)cn1 40087438 ATDSVQCPQRAPDX-MRVPVSSYSA-N 248.113 1.943 0 40 BDAB CC1=C(C(=O)OC(C)C)[C@@H](C)NC(=S)N1 123256 QLHXODQLFXZGLS-ZCFIWIBFSA-N 228.317 1.078 0 40 BDAB Cc1ccc2nc(C)c(Cl)c(=O)n2c1 178441 SZQXKGHQZCLFOX-UHFFFAOYSA-N 208.648 1.965 0 40 BDAB CC(C)N(CCO)C(=O)OC(C)(C)C 36793030 MKFSSVYAZLWWIS-UHFFFAOYSA-N 203.282 1.624 0 40 BDAB in-vitro Cc1c([C@H](C)NC(=O)c2cccnc2)cnn1C 36837950 OMXNFDWKZSNASL-VIFPVBQESA-N 244.298 1.615 0 40 BDAB Cc1ccc(N[C@H]2C[C@H](O)[C@@H](CO)O2)cc1C 1233818 AOQSVYINZVHXNI-YNEHKIRRSA-N 237.299 1.184 0 40 BDAB O=S(=O)(O)CNc1ccc(Cl)cc1 1559481 HSHOGSYEOYWZGD-UHFFFAOYSA-N 221.665 1.597 0 40 BDAB N[C@@]1(C(=O)O)CCC[C@H]1c1ccccc1 1702664 RULYYVOPNAPNTJ-JQWIXIFHSA-N 205.257 1.736 0 40 BDAB C[C@@H](NC(=O)C1CC1)[C@@H](O)c1ccccc1 6176234 BRGUUYJJRUZUIE-BXKDBHETSA-N 219.284 1.635 0 40 BDAB OCCN(Cc1cccc2c1OCCO2)C1CC1 58907769 HUZPOJPWXPQUNX-UHFFFAOYSA-N 249.310 1.415 0 40 BDAB CNC(=O)N1CCN(c2ccccc2OC)CC1 32843683 ZQNJCCQBAALIAB-UHFFFAOYSA-N 249.314 1.157 0 40 BDAB COCCN1C[C@H]2CC[C@H]1[C@H]2Oc1ccccn1 107266181 OVRXMEYEHFTJCY-DYEKYZERSA-N 248.326 1.570 0 40 BDAB COC(=O)C[C@H](CN)c1ccc(OC)cc1 57515785 OCBVBGZBNKBCBA-SNVBAGLBSA-N 223.272 1.301 0 40 BDAB Cc1ccc(C)c(CC(=O)N(C)[C@@H]2CCNC2)c1 53142053 OJVGHURJQBZXKS-CQSZACIVSA-N 246.354 1.666 0 40 BDAB COc1ccc(C=O)cc1CN1CCN(C)CC1 22867286 KZLZFTWBOPLJSN-UHFFFAOYSA-N 248.326 1.255 0 40 BDAB c1ccc([C@H]2O[C@H]3[C@@H]4CO[C@H](O4)[C@@H]3O2)cc1 104130989 IIKJNMLPKYETEY-HHHUOAJASA-N 220.224 1.224 0 40 BDAB CCCC(=O)N1CCC(c2nc(C)no2)CC1 54664364 PFNLKEGYWGSIIQ-UHFFFAOYSA-N 237.303 1.884 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(C(=O)O)C1 106879330 BKMZZZVRNHEHLG-UFBFGSQYSA-N 241.287 1.718 0 40 BDAB C[C@@H]1COCCN1C(=O)NCc1ccco1 34928557 GSCHIJHAQFPLGT-SECBINFHSA-N 224.260 1.210 0 40 BDAB COc1cccc(CC2(O)CCNCC2)c1 20439047 HXNKGHJXINBQKN-UHFFFAOYSA-N 221.300 1.352 0 40 BDAB O=C(Nc1nccs1)[C@@H]1CCCNC1 19410761 PUAIYAJUDSEEDX-SSDOTTSWSA-N 211.290 1.081 0 40 BDAB in-vitro O=C1C[C@]2(CCCCN2)CN1Cc1cccnc1 306125041 CFLYLUVVUOGOLV-CQSZACIVSA-N 245.326 1.326 0 40 BDAB Cc1cncc(C(=O)Nc2ccccn2)n1 28123513 BVAMZHHKIKEBGK-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB CCc1cccc(NC(=O)[C@@H](C)NC(C)=O)c1 13011525 GVWXJWUHBSXPBW-SECBINFHSA-N 234.299 1.712 0 40 BDAB NC(=O)CCCOc1ccc(Cl)cc1 14399636 SWQONAQAYYCCJE-UHFFFAOYSA-N 213.664 1.984 0 40 BDAB CCCn1nnn(Cc2ccccc2)c1=N 25724747 JEKNMVMSLBJKFZ-UHFFFAOYSA-N 217.276 1.017 0 40 BDAB C=C1C(=O)O[C@H]2[C@H]1C(=O)O[C@@H]2CCCCCC 14714530 AENZSPQGLJVLND-OUAUKWLOSA-N 238.283 1.980 0 40 BDAB COc1cc(F)ccc1-c1cnc(N)cn1 67784061 MYLVNQREXYGYRY-UHFFFAOYSA-N 219.219 1.874 0 40 BDAB C[C@H](OC(=O)Cc1ccccc1Cl)C(N)=O 7535097 KKCGQRLMLFKCGR-ZETCQYMHSA-N 241.674 1.300 0 40 BDAB C[C@H]1COC[C@@H](C)N1C(=O)[C@@H](C)OCC1CC1 89941328 GVUSYHQLUKQCOM-OUAUKWLOSA-N 241.331 1.437 0 40 BDAB C[C@@H]1CCCN(c2ncnc3c2cnn3C)C1 9531883 RDIHTAJLGKBRIK-SECBINFHSA-N 231.303 1.600 0 40 BDAB CCOC[C@@H](C)Nc1ccc(OC)nc1 97084845 XCESYXFCNBCPBF-SECBINFHSA-N 210.277 1.927 0 40 BDAB Cc1n[nH]cc1CNCCN1CCC[C@@H](C)C1 97159198 VRVZOPHHGTZKSJ-LLVKDONJSA-N 236.363 1.540 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)C1=CCCCC1 97166076 MESUZRSQGOPYJM-SECBINFHSA-N 226.272 1.982 0 40 BDAB Cc1nc(CN[C@H]2CCCCC[C@@H]2CO)no1 97101669 FCCQZOFVXRYNLS-MNOVXSKESA-N 239.319 1.409 0 40 BDAB CC(C)(NC(=O)c1ccco1)C(C)(C)C(=O)O 87621928 TTWOQDMLTVMSMU-UHFFFAOYSA-N 239.271 1.899 0 40 BDAB O=C(NCC(F)F)Nc1nccs1 72929440 GFFOTIIUGVPBKH-UHFFFAOYSA-N 207.205 1.530 0 40 BDAB Cc1ccnc(N[C@@H]2CCCc3cn[nH]c32)n1 95421558 RZKGQYXWJUAUHU-SNVBAGLBSA-N 229.287 1.998 0 40 BDAB C[C@H](C(=O)N1CC[C@@H](C)[C@H](O)C1)c1cccnc1 89411585 ZGNZOENLZZEAMD-NTZNESFSSA-N 248.326 1.414 0 40 BDAB CC(C)(C)NC(=O)N1CCN(CCF)CC1 402829580 UABBQXVFPXWDKZ-UHFFFAOYSA-N 231.315 1.082 0 40 BDAB O=C(O)[C@@H]1c2ccoc2CCN1Cc1cc[nH]n1 530164654 BODVRNHSXAATBE-NSHDSACASA-N 247.254 1.187 0 40 BDAB CC[C@H](CO)NC(=O)c1ccc(F)cc1F 35102547 ZEHIJDQNBLNIFE-MRVPVSSYSA-N 229.226 1.466 0 40 BDAB COCCOc1cc2c(cc1C=O)OCO2 38342454 PPTLRUZOTPPBBB-UHFFFAOYSA-N 224.212 1.253 0 40 BDAB in-vitro Nc1cc(N2CCC[C@@H](c3cc[nH]n3)C2)ncn1 72357409 OETUXFRXDXAAAI-SECBINFHSA-N 244.302 1.166 0 40 BDAB O=Cc1cnc(-c2ccc3c(c2)OCO3)o1 74112211 PDFOUDZNSSEEPG-UHFFFAOYSA-N 217.180 1.883 0 40 BDAB NC[C@@H]1C[C@]12CCOc1ccc(F)cc12 218683307 XXSNIODYNIZWCE-QPUJVOFHSA-N 207.248 1.825 0 40 BDAB CN(C)CC(=O)N1CCC(c2ccccn2)CC1 72382044 YOSUYGZIWJQAGO-UHFFFAOYSA-N 247.342 1.349 0 40 BDAB Cc1ccc(S(C)(=O)=O)c(C(=O)O)c1 71453701 BUZCPQBRJOCXPK-UHFFFAOYSA-N 214.242 1.097 0 40 BDAB CC(C)(C)CCN1C(=O)N[C@@]2(CCOC2)C1=O 187189071 YGFUFJBDNMKYPY-GFCCVEGCSA-N 240.303 1.134 0 40 BDAB CCOC(=O)C1CCN(c2ccc(C)nn2)CC1 43830455 UHDYZSHJLXXWOH-UHFFFAOYSA-N 249.314 1.565 0 40 BDAB CCOC(=O)Cc1ccc(OC)c(F)c1 43503562 GYUAJPOLCBOUSI-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB CN[C@H]1CCN(Cc2ccccc2)C1=O 49647564 ODKNMKPCCBAERN-NSHDSACASA-N 204.273 1.007 0 40 BDAB CCCc1c(C(=O)O)nn(C)c1Br 225807849 SVZAKQLFISJGQC-UHFFFAOYSA-N 247.092 1.833 0 40 BDAB COc1ccc2c(c1)S(=O)(=O)N=C(Cl)N2 41298572 GTLHNEPLZUDZRS-UHFFFAOYSA-N 246.675 1.404 0 40 BDAB COc1ccc(F)cc1CC1OCCO1 43214477 NYMQBLWQHXZHRK-UHFFFAOYSA-N 212.220 1.750 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2C[C@@H]3[C@H]([C@@H]2O)[C@H]31 225629551 QQWNMEZVLGRHLB-KZZCMQFTSA-N 225.288 1.136 0 40 BDAB O=C(NC1CC1)[C@H]1Cc2ccccc2N1 82299154 CUBJUBNXUQDNNM-LLVKDONJSA-N 202.257 1.302 0 40 BDAB COC(=O)c1cccc(O)c1Br 82346457 ASHUCZPMZTUROZ-UHFFFAOYSA-N 231.045 1.941 0 40 BDAB Cc1n[nH]c(OCC(C)C)c1CC(=O)O 225792739 DKZHHEHCVNGNOL-UHFFFAOYSA-N 212.249 1.380 0 40 BDAB COc1cc2cc(C(=O)O)[nH]c2cc1O 6017934 OOOLUJRYYOCWMC-UHFFFAOYSA-N 207.185 1.580 0 40 BDAB CC(=O)c1c(O)c2sccc2[nH]c1=O 238164527 GTABWTMVVKUGJR-UHFFFAOYSA-N 209.226 1.498 0 40 BDAB Nc1[nH]nc(-c2cccs2)c1CC(=O)O 96524416 ROEJSSFATCRDHG-UHFFFAOYSA-N 223.257 1.348 0 40 BDAB CN1CCCC[C@@]12CCN(C(=O)c1ccco1)C2 96203128 QQALKFDNJNHNIE-AWEZNQCLSA-N 248.326 1.980 0 40 BDAB C1CC(SCc2nnnn2C2CC2)CCO1 96484853 BYZBKZZQLBYULS-UHFFFAOYSA-N 240.332 1.420 0 40 BDAB CC(C)(C)CC(=O)N1CC[C@H](S(C)(=O)=O)C1 96098020 MHCMLFAWFGOZKE-VIFPVBQESA-N 247.360 1.068 0 40 BDAB CN(C)[C@H]1c2ccccc2[C@@H]2CNC[C@@H]21 96251692 LARBTBMLXIIAFQ-AVGNSLFASA-N 202.301 1.606 0 40 BDAB Cn1cccc(C(=O)N[C@@H]2CCC[C@@H]2F)c1=O 335125213 DWNZOJIXUGQETB-VHSXEESVSA-N 238.262 1.006 0 40 BDAB O=C1N[C@@]2(C[C@H]3CC[C@H]2N3)Nc2ccccc21 245227951 ZSRFQAUXAHSYLG-XTWCZFFVSA-N 229.283 1.063 0 40 BDAB COc1nc(OC)c(CO)cc1Cl 642814723 UAOFMNLMJQAWGX-UHFFFAOYSA-N 203.625 1.245 0 40 BDAB CC(C)n1ncc2c1C[C@H](C(=N)N)CCC2 575425836 XSYXPXXSJQOZME-SECBINFHSA-N 220.320 1.895 0 40 BDAB N[C@@H]1CCc2ncc(-c3ccsc3)n2C1 904740641 COLRCGLJTBXHSU-SECBINFHSA-N 219.313 1.885 0 40 BDAB CN(C)CCSc1nnnn1C1CCCC1 69350641 QMDLMYCYJVHSMI-UHFFFAOYSA-N 241.364 1.442 0 40 BDAB Brc1cncc(O[C@H]2CCNC2)c1 70043696 HWVHEYWRYXQELV-QMMMGPOBSA-N 243.104 1.585 0 40 BDAB CCN[C@H](CC)[C@H](C)SC1COC1 86196343 ZIMGXNJMFXMIQH-WCBMZHEXSA-N 203.351 1.895 0 40 BDAB CCC1(CC)[C@H](N[C@@H](C)CO)C[C@H]1OC 95987964 LKRFGQWJECYRMS-HBNTYKKESA-N 215.337 1.551 0 40 BDAB Cc1ccc(CNCC[S@@](C)=O)cc1C 89643200 JHUFPWFMBMMXTJ-HNNXBMFYSA-N 225.357 1.772 0 40 BDAB C[C@H](CSC[C@H](O)CO)c1ccccc1 89904119 PMEDYICGZDNDFK-ZYHUDNBSSA-N 226.341 1.877 0 40 BDAB Cc1nc(NC(=O)Cc2ccc(O)cc2)n(C)n1 97374345 CLBFOZAUADZQER-UHFFFAOYSA-N 246.270 1.010 0 40 BDAB CO[C@@H](O)[C@@H](C)Sc1nc(C)cc(C)n1 1554503155 KYFRZYGDLVFNFH-RKDXNWHRSA-N 228.317 1.539 0 40 BDAB CC(C)(C)OC(=O)N1[C](C(N)=O)C[C@@H]2C[C@@H]21 1560411613 PKROIKXVGAGRLL-BQBZGAKWSA-N 225.268 1.033 0 40 BDAB COCCN(CCC(=O)O)C(=O)OC(C)(C)C 5066693 VEAHBHILCFIAHD-UHFFFAOYSA-N 247.291 1.345 0 40 BDAB NC(=S)Nc1nccc(-c2cccs2)n1 13598832 POTPPCPRBDFTRJ-UHFFFAOYSA-N 236.325 1.861 0 40 BDAB O=C(O)CCNc1ccc(C(F)(F)F)cn1 19519296 ZHGQGCJKKMQORT-UHFFFAOYSA-N 234.177 1.987 0 40 BDAB CCOC(=O)Cc1c[nH]c2ccc(OC)nc12 169281157 NGHWVQKWHXBBAJ-UHFFFAOYSA-N 234.255 1.677 0 40 BDAB COC(=O)c1sccc1NC(=O)N(C)C 12890186 MKCJFGRGKNGMGE-UHFFFAOYSA-N 228.273 1.628 0 40 BDAB CCN(CCn1cc(C)cn1)CC(=N)O 330502691 CQJMNGYMXQBERQ-UHFFFAOYSA-N 210.281 1.049 0 40 BDAB Cc1ccc(O[C@@H]2Cc3ccccc3[C@@H]2N)nn1 585650901 HKVGNPKVGXUFND-OCCSQVGLSA-N 241.294 1.789 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCn2ccnc2C1 495529250 NEHCGCLSKTXJDV-VIFPVBQESA-N 237.303 1.723 0 40 BDAB CC(C)Oc1ccc2nnc(C(F)(F)F)n2n1 34392 HGNGFERIFLJTOJ-UHFFFAOYSA-N 246.192 1.930 0 40 BDAB O=C(NC[C@@H]1CCCO1)Nc1cccnc1 40474198 QKLJHSIRVQTTND-JTQLQIEISA-N 221.260 1.382 0 40 BDAB CC(C)n1cc(CN2CCCNCC2)cn1 68587399 JRKLITOJYXMBBV-UHFFFAOYSA-N 222.336 1.259 0 40 BDAB O=C(C1CC1)N1CCN(c2ccc(O)cc2)CC1 7814201 REWHYLVENNUJRP-UHFFFAOYSA-N 246.310 1.451 0 40 BDAB CCOC(=O)c1c(O)cc(=O)n2c1CCCC2 2551357 LYYSCZGEBOMJCY-UHFFFAOYSA-N 237.255 1.067 0 40 BDAB CCCC1(CCC)OC[C@H](COC(N)=O)O1 1589832 COASXTPHHNTBJA-VIFPVBQESA-N 231.292 1.794 0 40 BDAB OCCNC(=S)SCc1ccccc1 1678041 PDGZYJPVVVQCIY-UHFFFAOYSA-N 227.354 1.787 0 40 BDAB COc1cc2oc(=O)cc(CN)c2cc1OC 2583514 AXXVGQYUBHDGBK-UHFFFAOYSA-N 235.239 1.269 0 40 BDAB in-vitro O=C1NC(=O)[C@@]2(CCc3ccccc32)O1 29240042 MTKSAHMQKUSQJR-NSHDSACASA-N 203.197 1.095 0 40 BDAB in-vitro COc1ccc([C@@H]2[C@H](CO)CCN2C)cc1 101398077 BNBDNQGLPMOONQ-WCQYABFASA-N 221.300 1.680 0 40 BDAB in-vitro C[C@@H](NC(=N)N)c1cccc(Br)c1 52020038 DWAHAKYXSNYDBB-ZCFIWIBFSA-N 242.120 1.993 0 40 BDAB Cc1cc(C(=O)Nc2nncs2)on1 21214753 GHCJUFUJOQYQOF-UHFFFAOYSA-N 210.218 1.087 0 40 BDAB CN(C)CCOc1ccc(CCN)cc1 11799267 DWBYXARWRLJDFK-UHFFFAOYSA-N 208.305 1.128 0 40 BDAB in-vitro CCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1 11754392 GOSKWGVKXMQDOZ-ZDUSSCGKSA-N 232.327 1.787 0 40 BDAB CCOc1ccccc1NC(=O)CCN 8732973 FIMVGDDEMSWJBP-UHFFFAOYSA-N 208.261 1.373 0 40 BDAB COC[C@H](C)NC(=S)Nc1ccc(C)cn1 22270417 YRQQFZUOOSAYKK-VIFPVBQESA-N 239.344 1.711 0 40 BDAB Nc1ncnc2c(-c3ccccc3)cnn12 20153836 DLLSZOKVDKZTHW-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB CCNCC1OCc2ccccc2CO1 26841020 IFJCMWKNHJGTQW-UHFFFAOYSA-N 207.273 1.669 0 40 BDAB CCCC(=O)NC[C@H](C(C)C)N1CCOCC1 42027537 CCEVXKSKCROBHV-GFCCVEGCSA-N 242.363 1.260 0 40 BDAB Fc1ccc(Cc2nnc3n2CCNC3)cc1 53709430 HWUCZYBBJUGEIK-UHFFFAOYSA-N 232.262 1.111 0 40 BDAB in-vitro C[C@@H]1COCCN1CCOc1ccccc1F 46774252 NSSICGAEOBHAKV-LLVKDONJSA-N 239.290 1.925 0 40 BDAB CCOC(=O)c1cccc(N2CCOCC2)n1 42684379 CCLSAEXHEUDNJO-UHFFFAOYSA-N 236.271 1.095 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCSC1=O 34385346 IXUYHRLEDLSFSX-LURJTMIESA-N 217.290 1.543 0 40 BDAB in-vitro CC(C)(CO)NC(=O)c1cccnc1Cl 34304027 XUNNDARJVVJAGC-UHFFFAOYSA-N 228.679 1.236 0 40 BDAB CCC[C@@H](C)NC(=O)/C=C/c1ccnn1C 24463880 WBZWUNPKQBDGQQ-VQCYPWCPSA-N 221.304 1.738 0 40 BDAB Cn1cnc2c1ccn1c(C(F)(F)F)nnc21 1260673 KYIGQUMEAKYJBH-UHFFFAOYSA-N 241.176 1.635 0 40 BDAB O=C(CN[C@@H]1C[C@H]2CC[C@H]1C2)NCC1CC1 106897846 OTBWNCITHNIPTQ-SDDRHHMPSA-N 222.332 1.291 0 40 BDAB CN(C)c1ccc(N)cc1C(=O)NC1CC1 35192729 KSCWRDNJFVYLGV-UHFFFAOYSA-N 219.288 1.227 0 40 BDAB COCC(=O)N(C)Cc1ccccc1F 69416451 BAWFTZYKOSOIPU-UHFFFAOYSA-N 211.236 1.431 0 40 BDAB O=C(O)[C@H]1C[C@H](c2ccccc2)OC1=O 1718845 HSRHXCGLDFNPCI-RKDXNWHRSA-N 206.197 1.375 0 40 BDAB in-vitro Cc1cc2nnn(CCCC(=O)O)c2cc1C 57837696 PCRKGVKMHWENGP-UHFFFAOYSA-N 233.271 1.913 0 40 BDAB COC[C@@H](C)NC(=O)CN(C)c1ccccc1 58007103 JCFFQTPOBMMDNV-LLVKDONJSA-N 236.315 1.274 0 40 BDAB CCOC(=O)CSCc1nc(CC)no1 58407344 NETZMIHOJICDST-UHFFFAOYSA-N 230.289 1.428 0 40 BDAB CCONC(=O)c1cc(OC)cc(OC)c1 12752544 VSGIKXSGXXNNOJ-UHFFFAOYSA-N 225.244 1.385 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]2(N)C1 91305068 FZURJTVFRKRXMA-GZMMTYOYSA-N 212.293 1.345 0 40 BDAB C[C@H]1CN(C[C@@H]2COC(C)(C)O2)C[C@@H](C)O1 12857758 RVQLCYUNCUDMJE-OUAUKWLOSA-N 229.320 1.247 0 40 BDAB Cc1cc(CNC(=O)[C@@H]2C[C@@H]2C)nn1C 16957999 JMUOEJUBAWLIHF-OIBJUYFYSA-N 207.277 1.001 0 40 BDAB Cc1cc(NC(=O)c2ccoc2C)n(C)n1 27934060 AGRFPDZEWDKWEO-UHFFFAOYSA-N 219.244 1.882 0 40 BDAB CCOC(=O)CNC(=O)NC1CCCCCC1 13328427 QZQMQZJGOVGDSW-UHFFFAOYSA-N 242.319 1.572 0 40 BDAB COc1cc2[nH]c(=O)cc(C)c2cc1OC 3944933 QLWBLPSNXJHNCS-UHFFFAOYSA-N 219.240 1.854 0 40 BDAB in-vitro CCNC(=S)NNc1nncc2ccccc12 13684438 LNBNLTRDQFABLX-UHFFFAOYSA-N 247.327 1.441 0 40 BDAB CCCCC[C@@H](C)NC(=O)CCC(=O)O 6042392 GWBNUBOSHDCDIX-SECBINFHSA-N 215.293 1.936 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCN(c2ccccn2)CC1 13744912 YDNYCGWHOZEYEE-NWDGAFQWSA-N 245.326 1.386 0 40 BDAB O=C1[C@@H]2CNC[C@@H]2CN1Cc1cccc(F)c1 306143463 YCURCMPDXAEFOD-ZYHUDNBSSA-N 234.274 1.004 0 40 BDAB CCOC(=O)[C@@H]1C(=O)C[C@@]2(O)CCC[C@@H]1C2 117301381 PCMUMIGUOGSXCJ-UBHAPETDSA-N 226.272 1.060 0 40 BDAB CN(CC(=O)O)c1ccc(Cl)cn1 19256289 JXEHYXKQIRBXDX-UHFFFAOYSA-N 200.625 1.256 0 40 BDAB CC(C)[C@@H](N)C(=O)N1CCc2ccccc2C1 19514073 NTNPSBQLMFHLCP-CYBMUJFWSA-N 232.327 1.555 0 40 BDAB Cc1ccccc1CC(=O)N[C@@H]1CNCC[C@@H]1C 71412699 WLDZWTJFPVHMHO-GXTWGEPZSA-N 246.354 1.652 0 40 BDAB CNCC(=O)N1C[C@H](C)Oc2cc(C)ccc21 83909447 STAVZWZFOLFOPV-JTQLQIEISA-N 234.299 1.328 0 40 BDAB CC[C@@H]1CCN(C(=O)C2(CN)CCCC2)C1 97019858 JWNYKMDADUNAHQ-LLVKDONJSA-N 224.348 1.764 0 40 BDAB CN(CC(F)(F)F)C(=O)c1ccc[nH]1 97376068 FIJKYDDHLLYFON-UHFFFAOYSA-N 206.167 1.649 0 40 BDAB CC(=O)NCCCN(C)c1ccc(Cl)cn1 95403378 LWTCZFVNIJIBIV-UHFFFAOYSA-N 241.722 1.697 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(N)=O)C1 95883548 JAZMUABLLOLBIG-HTQZYQBOSA-N 228.292 1.165 0 40 BDAB CC1(C)C[C@@H]1C(=O)Nc1cnccc1CO 95992208 BNCKOFMAYYUSDX-SECBINFHSA-N 220.272 1.559 0 40 BDAB COc1ccc(CCn2nnnc2C)cc1 95982006 BEGKJXMOZWEURF-UHFFFAOYSA-N 218.260 1.233 0 40 BDAB CC1(c2nc(-c3ccncc3)no2)CCNCC1 62843196 QVSXTFHGBBELID-UHFFFAOYSA-N 244.298 1.773 0 40 BDAB Cn1ncc2c1CNC[C@@H]2COc1cccnc1 306129131 HVJABHRJGBLZBQ-SNVBAGLBSA-N 244.298 1.081 0 40 BDAB Cc1cccc(CN2CC[C@@]3(CCNC3)C2=O)c1 306138245 RTERYOZKBCSMMW-OAHLLOKOSA-N 244.338 1.707 0 40 BDAB C=CC(=O)Nc1ccc(-n2cncn2)cc1 37789882 BVSLNIHSXDJNHH-UHFFFAOYSA-N 214.228 1.392 0 40 BDAB CCCCS(=O)(=O)CCCCCO 35326136 ANMSLNPZISWRRK-UHFFFAOYSA-N 208.323 1.364 0 40 BDAB Cc1ccc(CC2CCN(CC(N)=O)CC2)nc1 72383234 HANCVFTXNMSPBJ-UHFFFAOYSA-N 247.342 1.130 0 40 BDAB O=C1C=C(Nc2cccc3[nH]ccc23)CN1 524734286 PZWCRZACECTTLV-UHFFFAOYSA-N 213.240 1.594 0 40 BDAB N[C@H]1CCCC[C@H]1NC(=O)c1ccc(F)cc1 38049300 JKOVUMMVGKYPBP-NWDGAFQWSA-N 236.290 1.825 0 40 BDAB O=C(O)Cc1ccccc1O[C@H]1CCOC1 75150412 VHMHSFZONFBJEB-JTQLQIEISA-N 222.240 1.481 0 40 BDAB CC(C)(C)OC(=O)C[C@H](N)c1cccnc1 136395751 CXAKFVVLZRZSGA-JTQLQIEISA-N 222.288 1.813 0 40 BDAB CN(C)[C@H](Cc1ccc(F)cc1)C(=O)O 41225388 HBOXKQRGOOBFOX-SNVBAGLBSA-N 211.236 1.383 0 40 BDAB Cc1ccnc(-c2nc([C@@H](C)N)n[nH]2)c1 82643900 MAIJOWVKWQZREO-SSDOTTSWSA-N 203.249 1.195 0 40 BDAB COC(=O)/C(=C/c1ccc(Cl)cc1)CN 137488875 DTPGVTVVNVPHSV-RMKNXTFCSA-N 225.675 1.855 0 40 BDAB Cc1noc(OCCCc2cnn(C)c2)n1 88500350 IUKXOAKFEQKBKM-UHFFFAOYSA-N 222.248 1.123 0 40 BDAB CC(C)(C)C(=O)NOCc1ccccn1 195565901 JWDGLAFHLMYJDH-UHFFFAOYSA-N 208.261 1.676 0 40 BDAB ONCc1cccc(Br)c1 82913467 WPKDRHQWUZRLGF-UHFFFAOYSA-N 202.051 1.928 0 40 BDAB CC(=O)NCc1nc2ccccc2n1C(C)=O 49597400 QSCVISBTOOUWOQ-UHFFFAOYSA-N 231.255 1.333 0 40 BDAB c1cc([C@H]2CCCNC2)n2ccnc2c1 82382061 PFMNHWAGCRBKBK-JTQLQIEISA-N 201.273 1.801 0 40 BDAB COc1c(CC(=O)O)cc(F)c(N)c1F 228906300 JFQACJBKPDVDQO-UHFFFAOYSA-N 217.171 1.183 0 40 BDAB CCCNC(=O)c1cc(N)ccc1NCC 225451583 ZRCNGBCEHQCNPZ-UHFFFAOYSA-N 221.304 1.840 0 40 BDAB CCOC(=O)[C@@H]1CCN[C@H]1c1ccccc1 82110834 PXFPDTOVEBHWER-NEPJUHHUSA-N 219.284 1.900 0 40 BDAB C[C@H](N)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 47843717 SQEURGTUFUERHD-UWVGGRQHSA-N 228.336 1.981 0 40 BDAB COc1ccc(NCP(=O)(O)O)cc1 222850138 ZBORNTBBBCNBIO-UHFFFAOYSA-N 217.161 1.242 0 40 BDAB CCOC(=O)CCC(=O)OC(C)(C)C 87222903 OIGBEEVUQIGUFA-UHFFFAOYSA-N 202.250 1.671 0 40 BDAB COC(=O)[C@@H]1CCC[C@H](N)N1Cc1ccccc1 199691180 KDXFLDLLTDJOQI-QWHCGFSZSA-N 248.326 1.499 0 40 BDAB COC(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F 95845638 AWFWTEYDIPQVSG-ZETCQYMHSA-N 247.216 1.537 0 40 BDAB COC(=O)Cn1ccc(-c2ccccn2)n1 95830662 JCNCQTNBRWZPQQ-UHFFFAOYSA-N 217.228 1.118 0 40 BDAB CC[C@@H]([C@H](O)c1cccc(C)c1)S(C)(=O)=O 96519508 FVVQGVWLFDRNJA-NWDGAFQWSA-N 242.340 1.852 0 40 BDAB CCn1cc(CN(C)C[C@H](N)C(C)C)c(C)n1 96523753 IOVHKFXIYRLNQE-ZDUSSCGKSA-N 238.379 1.627 0 40 BDAB CSC[C@H](C)C(=O)N(C)[C@@H]1CCCN(C)C1 96423475 JGSWJUSVWMZFJJ-WDEREUQCSA-N 244.404 1.538 0 40 BDAB CS(=O)(=O)Cc1ccc2ccccc2c1N 96532804 QQVVQBFNILPYBH-UHFFFAOYSA-N 235.308 1.967 0 40 BDAB CC(C)CCn1ccc([C@H](O)CCO)n1 242543372 JYUQPQSHZHHJGI-LLVKDONJSA-N 212.293 1.345 0 40 BDAB CCCn1nccc1CNc1cn(C)nc1OC 256050639 FXSUUDUMUUSRRW-UHFFFAOYSA-N 249.318 1.647 0 40 BDAB O=C(O)[C@H](NCc1ccccc1)C1CCOCC1 52179024 ZTCZRLUDOAAOFK-CYBMUJFWSA-N 249.310 1.656 0 40 BDAB CNCCN(C)[C@@H]1C[C@@H]1c1ccccc1 886840141 URHFJBWMXBLWOE-CHWSQXEVSA-N 204.317 1.694 0 40 BDAB Cn1cc([C@H]2CCCN2C(=O)c2ccco2)cn1 71796996 SPWLEIPXLJDSBO-LLVKDONJSA-N 245.282 1.990 0 40 BDAB CNC[C@H]1CCCCN1C(=O)OC(C)(C)C 72203596 MDSFYYLVYHYPGW-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB in-vitro NCC(=O)c1ccc(F)c(OC(F)(F)F)c1 98211066 XJYSURKWBZWWPH-UHFFFAOYSA-N 237.152 1.866 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)C1CC=CC1 82865936 JSHXXHISACZRPH-JTQLQIEISA-N 223.272 1.418 0 40 BDAB COCCNC(=O)N1CC[C@@H](c2ccccc2)C1 38567320 IWAIYELCIJUZMP-CYBMUJFWSA-N 248.326 1.832 0 40 BDAB Cc1cc(C(=O)NC[C@]2(O)C=CCCC2)no1 606440382 IZZOMNNGIGOODA-LBPRGKRZSA-N 236.271 1.184 0 40 BDAB O=C1S/C(=C/c2ccccc2)C(=O)N1CO 3161532 DGOPALHPKLGTMD-RMKNXTFCSA-N 235.264 1.673 0 40 BDAB Cc1cc(C(=O)O)nc(N2CCC(C)CC2)n1 11729711 UJUHZZBBULDHNZ-UHFFFAOYSA-N 235.287 1.720 0 40 BDAB COC(=O)C1=NN[C@@H](c2ccc(OC)cc2)C1 5640177 HXYPIKTWKSEEQR-SNVBAGLBSA-N 234.255 1.259 0 40 BDAB O=C(NC1CC1)c1ccccc1N1CCCC1=O 12375353 URIZTLWPUFJJTI-UHFFFAOYSA-N 244.294 1.706 0 40 BDAB COC(=O)/C(=C\c1c[nH]c2ccccc12)NC=O 17141771 ZAHSXZHCAHDIKL-WUXMJOGZSA-N 244.250 1.428 0 40 BDAB [O-][N+]1=CC(c2ccccc2)=[N+]([O-])[C@@H]2CCCC[C@H]21 169302069 HHSCFCYOSJBGHY-CHWSQXEVSA-N 244.294 1.892 0 40 BDAB c1cc(Cn2cccn2)nc(Cn2cccn2)c1 169599308 AXERATVALSKSIV-UHFFFAOYSA-N 239.282 1.571 0 40 BDAB COc1ccc(C)cc1NC(=O)Cn1cccn1 9908510 RXPRROAXQWUAMI-UHFFFAOYSA-N 245.282 1.839 0 40 BDAB Cc1n[nH]c(C)c1CNCC(C)(C)N(C)C 36864677 UACQNAMHURVIGM-UHFFFAOYSA-N 224.352 1.456 0 40 BDAB c1cncc(CN2CCO[C@]3(CCCNC3)C2)c1 96100163 XRTVBCYHWFGELG-AWEZNQCLSA-N 247.342 1.036 0 40 BDAB COc1ccc(CN2CCOC2=O)cc1OC 1672062 LNGVBMZBFFSXBX-UHFFFAOYSA-N 237.255 1.656 0 40 BDAB COCCN1CCC(CNC(=O)C(C)C)CC1 23014298 YHPHNZNBTWFERI-UHFFFAOYSA-N 242.363 1.117 0 40 BDAB Cc1cc(N(C)CCc2ccncc2)ncn1 112554056 ZTHOJASIKVZBCT-UHFFFAOYSA-N 228.299 1.859 0 40 BDAB O=C(NCc1ccncc1)c1ccccc1O 20023716 IODZZUYNGUVVLZ-UHFFFAOYSA-N 228.251 1.717 0 40 BDAB O=C(O)c1ccc(-c2ccc(=O)[nH]n2)cc1 20198418 VOCMUCJYMGABRT-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB COC(=O)c1c(C)noc1-c1ccno1 122216 DHPRMYPNMBXVMX-UHFFFAOYSA-N 208.173 1.425 0 40 BDAB CC[C@H]1CN(C(=O)c2cnc(C)cn2)CCO1 40512938 PLEIQGXRCIDZLE-JTQLQIEISA-N 235.287 1.036 0 40 BDAB CC(=O)O[C@@H]1CC[C@]2(C)OC(=O)C[C@@H]2C1 1581088 FSCYTWMKSREIAW-NGZCFLSTSA-N 212.245 1.424 0 40 BDAB O=S(=O)(O)c1ccc(O)cc1Cl 1627219 RYVQCRHDUUSHQX-UHFFFAOYSA-N 208.622 1.292 0 40 BDAB CC(=O)OC[C@H]1CO[C@H](c2ccc(C)cc2)O1 1628400 PZEYTGJSIIPDRZ-STQMWFEESA-N 236.267 1.972 0 40 BDAB CN(C)[C@@H](c1ccccc1)P(=O)(O)O 1720886 VNAVXNXLUFFUNS-SECBINFHSA-N 215.189 1.425 0 40 BDAB O=C(O)[C@@H]1C[C@H](c2ccccc2)C(=O)O1 1753195 URLJMITWYUZHGP-BDAKNGLRSA-N 206.197 1.170 0 40 BDAB COc1ccccc1OCC(=O)NC1CC1 3383434 PZRSLDDOBSIKLV-UHFFFAOYSA-N 221.256 1.353 0 40 BDAB COc1ccccc1CCN1C(=O)C=CC1=O 57519237 HIXVCNYFZONNJH-UHFFFAOYSA-N 231.251 1.163 0 40 BDAB CC1CCN(CCNC(=O)[C@@H]2CCCO2)CC1 46956508 JAWQFHWKAMHFLC-LBPRGKRZSA-N 240.347 1.014 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@@H]2CCC[C@H]21 104272923 ZKPXYAMAGDPPHO-GHMZBOCLSA-N 223.297 1.612 0 40 BDAB Cc1ccc(CNC(=O)c2cnn(C)c2)cc1F 24285291 FICDDKMPBXSJIE-UHFFFAOYSA-N 247.273 1.798 0 40 BDAB CCc1cc(=O)[nH]nc1-c1ccccc1 54930809 GQBIHHHKZBNQBN-UHFFFAOYSA-N 200.241 1.999 0 40 BDAB in-vitro COc1ccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 37517403 FNGYZRSNAHPDCP-MNOVXSKESA-N 249.266 1.032 0 40 BDAB C[C@H](NC(=O)C1CCC1)C(=O)OC[C@H]1C[C@@H]1C 106867357 GNXCLWYQFIAXLU-ATZCPNFKSA-N 239.315 1.490 0 40 BDAB COCc1ccccc1CNC(=O)[C@H]1CCCO1 25303012 SPIJMCHKTPLRHI-CYBMUJFWSA-N 249.310 1.628 0 40 BDAB CC(=O)O[C@H]1C[C@@H]2C(=O)C[C@]1(C)C2(C)C 100227193 LJJDMLPORNJBCT-QRTLGDNMSA-N 210.273 1.943 0 40 BDAB C1CCN2CCC[C@H](CN3CCNCC3)[C@H]2C1 108523332 QROOVRUKCMDFKC-ZIAGYGMSSA-N 237.391 1.156 0 40 BDAB CC(C)Oc1ccc(CNC(=N)N)cc1 57887665 GIRMNFMPZKXIBC-UHFFFAOYSA-N 207.277 1.457 0 40 BDAB Cc1nc2cc(Br)ccc2[nH]c1=O 35962965 CDCJBVBBXZSTRF-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB Cc1ccc(C)c(C(=O)N(C)CC(=O)N(C)C)c1 12919958 RGSKKFACCCQMPE-UHFFFAOYSA-N 248.326 1.464 0 40 BDAB CC1=C[C@]2(C)[C@H](OC1=O)[C@@H]1OC(=O)C(C)=C[C@@]12C 16949361 SGWBVFIDGOMQAI-IOQCUFBNSA-N 248.278 1.756 0 40 BDAB CCOCCCNCc1cnc(SC)nc1 62717213 KPAWBLHUVWFGAP-UHFFFAOYSA-N 241.360 1.715 0 40 BDAB Nc1cc(C(=O)O)ccc1-n1ccnc1 4136894 TXCNVIYJPLBKEW-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB in-vitro O=C1Nc2ccccc2N2CCCC[C@H]12 39410903 BPTLVNXOZVWAGH-LLVKDONJSA-N 202.257 1.998 0 40 BDAB in-vitro N[C@@H](CCSc1ccccc1)C(=O)O 6116140 CXRJWCGBHXIRIE-VIFPVBQESA-N 211.286 1.581 0 40 BDAB in-vitro Cc1cc(C)c(N2C(=O)CC(=O)NC2=O)c(C)c1 4424550 YRWDMKZZSOOPJG-UHFFFAOYSA-N 246.266 1.585 0 40 BDAB CCn1nc(C(=O)Nc2ccccc2)cc1N 408716003 HURBRXJHUMVUSU-UHFFFAOYSA-N 230.271 1.738 0 40 BDAB Cc1cc(OCCN2CCOCC2)ccc1N 14630791 ICOGHJZAJAHNFY-UHFFFAOYSA-N 236.315 1.288 0 40 BDAB COC(=O)Cn1c(=O)oc2c(Cl)cccc21 15019443 QPWOENKFFBEUJO-UHFFFAOYSA-N 241.630 1.421 0 40 BDAB Cc1ccc(CN(C)CCS(C)(=O)=O)s1 76341985 WPINAOQURHKMAN-UHFFFAOYSA-N 247.385 1.533 0 40 BDAB COC(=O)CN[C@@H](C)[C@H](C)c1ccccc1 97048976 ARTKWCPLJQVDMM-QWRGUYRKSA-N 221.300 1.941 0 40 BDAB C[C@@H]1OCC[C@@H]1C(=O)Nc1cc(N(C)C)ccn1 97107799 RIHHDMHLIHMXEK-ONGXEEELSA-N 249.314 1.511 0 40 BDAB CC(C)c1nc(CN2CCn3ccnc3C2)no1 97201313 KMGHISOJNBOPBV-UHFFFAOYSA-N 247.302 1.405 0 40 BDAB CNCC(=O)N1C[C@H](C)Oc2cc(F)ccc21 84788362 YYQIUAHUYZUHKB-QMMMGPOBSA-N 238.262 1.159 0 40 BDAB COc1cc(N[C@H](C)[C@@H]2CCCO2)ncn1 85484949 HBRXRLAAIMLAAT-BDAKNGLRSA-N 223.276 1.465 0 40 BDAB Cc1nnnn1Cc1cn2cc(Cl)ccc2n1 95965610 JYWHOECFVLHTDP-UHFFFAOYSA-N 248.677 1.331 0 40 BDAB C[C@@H](O[C@H]1c2ccccc2C(=O)N1C)C(=O)O 62702175 RMZFHGFCMYWMDW-HQJQHLMTSA-N 235.239 1.261 0 40 BDAB C[C@@H](C(N)=O)N1CC[C@H](c2ccccc2)C1 60009979 XMHIECMZJPJPCQ-JQWIXIFHSA-N 218.300 1.350 0 40 BDAB O=C(c1ccc(F)cc1)N1CC[C@H]2CNC[C@H]21 36236722 VLJHLGMWQHEVNE-CMPLNLGQSA-N 234.274 1.260 0 40 BDAB C1CN(C2C3CC4CC(C3)CC2C4)CCN1 32508936 LBXYGEXAYYPYSE-UHFFFAOYSA-N 220.360 1.716 0 40 BDAB CCCCCCNCc1cnc(N)nc1 62717370 ACSJMQROLANJHH-UHFFFAOYSA-N 208.309 1.729 0 40 BDAB O=C([C@@H]1CCOC1)N1CCO[C@@H]2CCCC[C@@H]21 69355761 ACSSLCFQZIEIEY-GRYCIOLGSA-N 239.315 1.193 0 40 BDAB CC(C)S(=O)(=O)c1ccc(NN)cc1 39320736 WITYOZYJYOLXAU-UHFFFAOYSA-N 214.290 1.154 0 40 BDAB COC[C@@H]1CCOC12CN(C(=O)CC(C)C)C2 306126222 DPVCUBQOXIXUTP-NSHDSACASA-N 241.331 1.296 0 40 BDAB CN[C@@H]1CCCN(Cc2cnc(Cl)s2)C1 72203483 IUJFUASOJYMGKW-MRVPVSSYSA-N 245.779 1.980 0 40 BDAB CCCC12CN3CN(CC(CC)(C3)[C@H]1O)C2 36692425 FQUHVUSZWVEWKW-PNESKVBLSA-N 224.348 1.133 0 40 BDAB COc1cc(C(=O)O)cc(NC(C)=O)c1OC 71790260 NWQXYLHJHBKEDW-UHFFFAOYSA-N 239.227 1.360 0 40 BDAB C[S@](=O)c1nncn1[C@H]1C=CCCC1 78995900 PRRZJDGLYPAQEB-RMLUDKJBSA-N 211.290 1.297 0 40 BDAB Cc1ccnc([C@@H]2CCCN2c2cnccn2)n1 72381613 FSZFXCAZYDGMFL-NSHDSACASA-N 241.298 1.917 0 40 BDAB O=C(O)C1CCC(NC(=O)C2CCCC2)CC1 37561225 NNXYDJWKJMGXKS-UHFFFAOYSA-N 239.315 1.936 0 40 BDAB in-vitro CC(C)N(C)[C@H]1CCCC[C@@H]1NCCO 79418526 BKJJZGNQAKTVIZ-RYUDHWBXSA-N 214.353 1.220 0 40 BDAB C1CNC[C@@H](COC[C@H]2CCCNC2)C1 72233182 YROWJYRDJMZVJW-RYUDHWBXSA-N 212.337 1.002 0 40 BDAB Cc1nnnn1-c1cccc(C(=O)NC(C)C)c1 71288747 CTBMRDJJLSDBEK-UHFFFAOYSA-N 245.286 1.109 0 40 BDAB Cc1ccc([C@H](CC(=O)O)C(=O)O)cc1 41217063 LUFKHUSRYFHILF-VIFPVBQESA-N 208.213 1.638 0 40 BDAB C[C@@H](c1ccccc1)N1C[C@@H](C(N)=O)O[C@H](C)C1 83996118 FRYGAYBIZYRVJX-MDZLAQPJSA-N 248.326 1.322 0 40 BDAB COC(=O)N1CCCCC[C@@H]1C1CCNCC1 81768156 WVRKURGZAPCEAB-GFCCVEGCSA-N 240.347 1.997 0 40 BDAB Nc1ccc(C(=O)O)cc1OCCCCO 43444691 SAKYWUPGSPAUGN-UHFFFAOYSA-N 225.244 1.118 0 40 BDAB O=C(O)c1ccc2nc(C3CCC3)nn2c1 83991526 FMGYMNBXAHXEPX-UHFFFAOYSA-N 217.228 1.695 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CN1CCO[C@@H](CO)C1 195575859 NHPUVPLQMKVLTF-BFHYXJOUSA-N 239.359 1.672 0 40 BDAB Cc1ccccc1-n1cnc(C(N)=O)c1 95094094 DSQUQXNFQVHLEX-UHFFFAOYSA-N 201.229 1.280 0 40 BDAB C1=CC2(CCNCC2)CC[C@H]1N1CCOCC1 96240267 IFUDTPWKCXRDOX-ZDUSSCGKSA-N 236.359 1.407 0 40 BDAB COc1ccc(F)c([C@H](N)CC(=O)O)c1F 90530363 BSHKMYMOVQVMKR-ZCFIWIBFSA-N 231.198 1.448 0 40 BDAB COc1c(O)cc(Br)cc1C(=O)O 91297057 CKEGROMDRNERTI-UHFFFAOYSA-N 247.044 1.862 0 40 BDAB CSCC[C@@H](N)CN1CCSCC1 96523866 XJHMNKQFVRZWDU-SECBINFHSA-N 220.407 1.116 0 40 BDAB Cc1nn(-c2ncncc2F)c(C)c1C 634606924 GUFYHWBPZAPXNC-UHFFFAOYSA-N 206.224 1.727 0 40 BDAB Cn1ccc(-c2cn(CC(F)(F)F)nn2)n1 656445058 QHZFKQMSWMSNNR-UHFFFAOYSA-N 231.181 1.241 0 40 BDAB Cc1nn(C)c(C)c1[C@@H](O)C(F)(F)F 43367981 VRIONNHWZSTHSG-SSDOTTSWSA-N 208.183 1.633 0 40 BDAB in-vitro C[C@H](c1nc(C(C)(C)C)no1)N1CCOCC1 43521186 HIAMOAFJVHZJPJ-SECBINFHSA-N 239.319 1.760 0 40 BDAB COc1cccc2nc(O)c(C=O)cc12 685937042 IQISCRHGMQPYGQ-UHFFFAOYSA-N 203.197 1.762 0 40 BDAB c1cc(CNCC2CCOCC2)ccn1 51924464 ZMGZEUVPQAGJTQ-UHFFFAOYSA-N 206.289 1.598 0 40 BDAB CNC(=O)Cn1cc(C(=O)OC)c2ccccc21 58215913 ALXABXFMUIFHQG-UHFFFAOYSA-N 246.266 1.174 0 40 BDAB Nc1ccc(C(F)(F)C(F)(F)F)nn1 91252201 MYLSBPNHPCKICR-UHFFFAOYSA-N 213.109 1.713 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)c1cccnc1 1737763 KMEUHLQTEHKEQR-NXEZZACHSA-N 220.272 1.331 0 40 BDAB O=C(/C=C/c1ccccc1)NCCCO 2034400 SEVBHPUMAQYJSX-BQYQJAHWSA-N 205.257 1.198 0 40 BDAB Cc1ncnc(C(=O)NCC2CC2)c1C 1888834335 JHQSFXNCYQLNHO-UHFFFAOYSA-N 205.261 1.233 0 40 BDAB CSc1n[nH]c2nc(Cl)ncc12 575419721 PAOLUIYUNWFMEZ-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB O=C1CCC(=O)N1[C@H]1CCCN2CCCC[C@@H]12 5382569 UJZWYHABZLDLFD-QWRGUYRKSA-N 236.315 1.152 0 40 BDAB biogenic,in-vitro Cc1n[nH]c(C)c1SC(=S)N(C)C 16850287 WICVGHIYOGUDQL-UHFFFAOYSA-N 215.347 1.965 0 40 BDAB O=C(c1ccoc1)N1CC[C@@H](N2CCCC2)C1 82266628 KDNWVFMXHCZMIO-GFCCVEGCSA-N 234.299 1.590 0 40 BDAB O=C1CN(c2ccc(Cl)cc2Cl)C=NN1 59606968 SJTYGPLGBZCOAC-UHFFFAOYSA-N 244.081 1.873 0 40 BDAB C[C@H](Cc1ccsc1)NC(=O)[C@@H]1CCOC1 69358111 VKKXPVLXYSVPNS-MWLCHTKSSA-N 239.340 1.832 0 40 BDAB O=C1C[C@H](CO)CN1CCc1cccs1 11893293 PZTSVGSLZJWJNJ-VIFPVBQESA-N 225.313 1.131 0 40 BDAB Cc1ncsc1C(=O)NCc1cc[nH]n1 40445091 QCUIHKLWBKYKOD-UHFFFAOYSA-N 222.273 1.105 0 40 BDAB CCOC(=O)CC(=O)c1ccc(OC)c(F)c1 20475430 ZRGDBZPTJMTOMF-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB Nc1nonc1-c1noc(-c2ccccc2)n1 53268 FJKGAKDQFAZRLV-UHFFFAOYSA-N 229.199 1.369 0 40 BDAB CN1O[C@@H](CO)CC12C1CC3CC(C1)CC2C3 103809 CVDJSKPBNLQFFH-RVARXAPGSA-N 237.343 1.809 0 40 BDAB Cc1nn(CCCN)cc1Br 2558402 PXLXYGZGMUHEBV-UHFFFAOYSA-N 218.098 1.303 0 40 BDAB Cc1nnc(NC(=O)COCC2CC2)s1 40535481 ABQJIFSGIHKNFY-UHFFFAOYSA-N 227.289 1.212 0 40 BDAB CSc1ncnc2c1ncn2[C@H]1CCCO1 1676887 CRTSXMRWYCIOHJ-SSDOTTSWSA-N 236.300 1.857 0 40 BDAB CC(C)(N)CCC(C)(C)NCCCN 1730022 CGPKWHNTCWUIIJ-UHFFFAOYSA-N 201.358 1.221 0 40 BDAB CCCCOC[C@@H](O)CN1CCCC1 2565712 HKVKWLILAGJVST-NSHDSACASA-N 201.310 1.260 0 40 BDAB O=C(O)CCCC(=O)NC1CCCCC1 260715 OGZCCTVEBCVNDK-UHFFFAOYSA-N 213.277 1.690 0 40 BDAB Cc1cc(C(=O)NCCc2ccccc2)on1 6738066 LXNNPCWZDFZVQM-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB CC1CCN([C@H](C)C(=O)NC2CC2)CC1 32751307 ORTSEUMUVPTDRH-SNVBAGLBSA-N 210.321 1.385 0 40 BDAB COC(=O)c1ccc(=O)n(Cc2ccccn2)c1 488313 VDJJOVAKLHXVHE-UHFFFAOYSA-N 244.250 1.078 0 40 BDAB biogenic O=C1CS[C@H](c2ccccc2)N1c1nc[nH]n1 16478454 CNSUUJPKJCZYFW-SNVBAGLBSA-N 246.295 1.583 0 40 BDAB CCOC(=O)[C@H]1C(OCC)=NCC[C@H]1C 100255831 LJEVQRAIRZBHED-RKDXNWHRSA-N 213.277 1.641 0 40 BDAB C[C@@H](C(=O)Nc1ccccc1)N1CCC(O)CC1 33040076 UQUQLWFSQPVPQD-NSHDSACASA-N 248.326 1.470 0 40 BDAB COc1ccc2nc(NC(=O)CN)sc2c1 19471205 KNBOXSWNSSOSLF-UHFFFAOYSA-N 237.284 1.202 0 40 BDAB Cc1cc(C(=O)O)ccc1N1C(=O)C=CC1=O 22222051 VRQWADPDINCGPI-UHFFFAOYSA-N 231.207 1.123 0 40 BDAB in-vitro Cc1c(C)[n+](=O)c2c(n1O)CCCCC2 103955733 FWYAORYPMABZAK-UHFFFAOYSA-N 209.269 1.526 0 40 BDAB CC[C@](C)(C(=O)O)N1C[C@H](C)O[C@H](C)C1 22122838 OUPSSSAVPJVFLA-WCABBAIRSA-N 215.293 1.349 0 40 BDAB NC[C@@H]1CSCCN1Cc1ccccc1 34217625 YWVCBDDTRSTVDU-GFCCVEGCSA-N 222.357 1.563 0 40 BDAB in-vitro COc1cccc([C@@H]2CNC[C@@H]2C(=O)O)c1 56958616 DPBJZZNRRNSKIH-QWRGUYRKSA-N 221.256 1.083 0 40 BDAB NC1CCC(C(=O)N2CCSCC2)CC1 37481873 RSHLHEJTFQCQEN-UHFFFAOYSA-N 228.361 1.079 0 40 BDAB in-vitro CCc1nnsc1C(=O)NCc1ccco1 25704671 OXLLDQCRHJNMFF-UHFFFAOYSA-N 237.284 1.624 0 40 BDAB Cn1cc(CNC(=O)Cc2cccs2)cn1 28227738 SCCGCOLBYOLUBO-UHFFFAOYSA-N 235.312 1.341 0 40 BDAB O=C(Nn1cnnc1)c1cccc2ccccc12 3093711 PCFTYPBELGXOGG-UHFFFAOYSA-N 238.250 1.815 0 40 BDAB Cc1ccccc1NC(=S)Nn1cnnc1 1958151 JGKGACNNRWINOW-UHFFFAOYSA-N 233.300 1.527 0 40 BDAB NC1=Nn2c(nnc2-c2ccccc2)SC1 3137642 UGYIEDLFLWOBFA-UHFFFAOYSA-N 231.284 1.171 0 40 BDAB CC[C@H](C)NC(=O)c1cc(N)ccc1OC 20155998 PABRGCSLLSCSHJ-QMMMGPOBSA-N 222.288 1.806 0 40 BDAB Cc1cc(C)nc(N2CCCN(C)CC2)n1 44711259 MDUPGNSQLFRTCG-UHFFFAOYSA-N 220.320 1.235 0 40 BDAB CC(C)CNC(=O)CN(CC(C)C)C1CC1 44898286 BNRPDVUBNJUQDX-UHFFFAOYSA-N 226.364 1.879 0 40 BDAB O=C(NCc1ccccn1)NC[C@@H]1CCCO1 44889706 NHNLFGGDSCJOOD-NSHDSACASA-N 235.287 1.060 0 40 BDAB C[C@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@@H](C)O1 44868231 YRXHXXIRPXJHPF-UZPIOYONSA-N 249.314 1.069 0 40 BDAB CN1CCN(CCCN)[C@H](c2ccccc2)C1 36378428 FUQKHHWJDXPBSM-AWEZNQCLSA-N 233.359 1.324 0 40 BDAB in-vitro CC[C@H](C)[C@@H](NC(=O)C=C(C)C)C(=O)OC 69179475 WDAUIIWFZOYHFF-GXSJLCMTSA-N 227.304 1.657 0 40 BDAB CO[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 48333437 WWRSZEGKQFITCC-MRVPVSSYSA-N 236.271 1.618 0 40 BDAB Cc1ccc(NC(=O)N2CCC[C@H](O)C2)cc1 12894103 CXUGORKMNUOWJX-LBPRGKRZSA-N 234.299 1.984 0 40 BDAB CSc1ccccc1C(=O)O[C@H](C)C(N)=O 3420844 QQKFJCMZKNEKQJ-SSDOTTSWSA-N 239.296 1.439 0 40 BDAB Cc1ccc(C(=O)NCC(=O)N(C)C)cc1C 12982572 ORTJVXGWXNOCTK-UHFFFAOYSA-N 234.299 1.121 0 40 BDAB COC[C@@H](C)NC(=O)c1c(C)oc(C)c1C 12903763 FXEXPBVFHDJJOB-SSDOTTSWSA-N 225.288 1.970 0 40 BDAB CC(C)N1CCN(c2ncccn2)CC1 39628268 JMSBGUKOMZSBMF-UHFFFAOYSA-N 206.293 1.007 0 40 BDAB Cc1cnn([C@@H](C)[C@@H](C)NCc2nccn2C)c1 69582381 GVRTVVOAQCJPLR-NEPJUHHUSA-N 247.346 1.664 0 40 BDAB CC(C)(O)CSc1nncn1C1CC1 65553058 FRFSIDJEPHEXTK-UHFFFAOYSA-N 213.306 1.476 0 40 BDAB Cc1cc(NC(=O)COC(=O)[C@H]2C[C@H]2C)no1 5693682 KFAIGTISSJDKPK-SVRRBLITSA-N 238.243 1.121 0 40 BDAB C[C@H]1CNCCN1C[C@@H](O)c1ccccc1 83350678 OFTPWUUIHZKGMS-WCQYABFASA-N 220.316 1.014 0 40 BDAB in-vitro Cc1cnn(CCNCCc2ccccn2)c1 84265313 GGMOTPTZUCRQTD-UHFFFAOYSA-N 230.315 1.419 0 40 BDAB CCc1nc([C@@H](C)NCC2OCCO2)cs1 97374485 QPDFOWQEWKRMOY-MRVPVSSYSA-N 242.344 1.729 0 40 BDAB CC[C@@H](NC(=O)[C@@H](C)NC(C)=O)C(C)C 84718798 DSNMZIKEXFWCBU-PSASIEDQSA-N 214.309 1.062 0 40 BDAB O=S(=O)(Oc1cccnc1)c1cccs1 95469233 WDSSWXASMCBANQ-UHFFFAOYSA-N 241.293 1.911 0 40 BDAB COC(=O)[C@@H](N)c1c(F)cc(OC)cc1F 95639556 OBVNGIZKEAHGRS-VIFPVBQESA-N 231.198 1.146 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N(CC(=O)O)Cc1ccccc1 95969930 JIDVANHRAASINY-ZYHUDNBSSA-N 247.294 1.756 0 40 BDAB Cn1c2ccc(F)cc2c2ncnc(NN)c21 408712426 AMPYDCVGROXPEI-UHFFFAOYSA-N 231.234 1.546 0 40 BDAB Cn1ncc2c(O)nc(N3CCC[C@H]4C[C@H]43)nc21 521394177 HBYSJYZZFFHKTJ-IONNQARKSA-N 245.286 1.058 0 40 BDAB N[C@H](CO)c1ccc(Br)c(F)c1 72198742 HRUSBMMNOMBWAV-MRVPVSSYSA-N 234.068 1.580 0 40 BDAB O=C(CCN1CCC[C@@H](O)C1)c1ccccc1 38438516 VZBUWWZRBXHVJA-CYBMUJFWSA-N 233.311 1.716 0 40 BDAB Cc1nc(CN2CCC(C)CC2)ncc1C(=O)O 217345115 DFWDTHHPTFRADZ-UHFFFAOYSA-N 249.314 1.715 0 40 BDAB C[C@H](N)C(=O)N(CCC(F)(F)F)CC1CC1 121873792 IZYLTBWMEFRICJ-ZETCQYMHSA-N 238.253 1.525 0 40 BDAB O=C(O)[C@H]1C[C@H](C(=O)OCc2ccccc2)C1 215946627 LOLMPSNXYJYMDY-PHIMTYICSA-N 234.251 1.841 0 40 BDAB CCOC(=O)CCNCCc1ccc(F)cc1 36667524 INFAKQKAKQOCMN-UHFFFAOYSA-N 239.290 1.911 0 40 BDAB COc1cccc(CNC(=O)[C@@H](N)C(C)C)c1 37680437 FWLBHJKJNGVJEA-LBPRGKRZSA-N 236.315 1.295 0 40 BDAB Cc1ccc(-c2cc(C(=O)O)cc(=O)n2C)o1 218265887 WRXRXDBFEPHZPF-UHFFFAOYSA-N 233.223 1.652 0 40 BDAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C 36131814 MUBXIJJXEBKKIM-ZDUSSCGKSA-N 248.326 1.530 0 40 BDAB COC(=O)C(C)(C)NCc1ccc(OC)cc1 37085238 NQAYYPZTOBGREM-UHFFFAOYSA-N 237.299 1.736 0 40 BDAB Cn1cnc2cc(C(=O)NC3CC3)ccc21 74705389 WXSSOVGHESCARY-UHFFFAOYSA-N 215.256 1.466 0 40 BDAB Cc1cccn(CC(=O)N2CCCC[C@H]2C)c1=O 49751745 UZNCBEKWNGEGIQ-GFCCVEGCSA-N 248.326 1.558 0 40 BDAB O=C(O)c1cc(O)n(-c2cccc(Cl)c2)n1 42411244 ANNBJBJNNAJLMO-UHFFFAOYSA-N 238.630 1.930 0 40 BDAB O=C(Nc1ccccc1O)[C@H]1CCCCCN1 81002242 YJIXFTJQVCPRSK-LLVKDONJSA-N 234.299 1.863 0 40 BDAB O=c1ccc(-c2nc(-c3ccncc3)no2)c[nH]1 45894053 HKTUEAUYNIGIBW-UHFFFAOYSA-N 240.222 1.487 0 40 BDAB Cc1nc(-c2ccc(F)cc2)[nH]c(=O)c1CCO 45956579 PCNFCHBTPFMOGQ-UHFFFAOYSA-N 248.257 1.419 0 40 BDAB Cc1nnc(SC[C@H]2CCCN2)s1 43497419 VOIXZQSLLLGXGW-SSDOTTSWSA-N 215.347 1.691 0 40 BDAB O=C(NC[C@H](CO)c1ccccc1)C1CC=CC1 96461756 OETMECRZUOAITH-CQSZACIVSA-N 245.322 1.845 0 40 BDAB Cc1noc(C)c1CN(CCO)C1CC1 48065375 XQWHNVYXIYOMPE-UHFFFAOYSA-N 210.277 1.248 0 40 BDAB C[C@H]([C@@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519343 DJVAYZJHGWDXRS-GMSGAONNSA-N 232.276 1.292 0 40 BDAB CCc1ncc(C(=O)O)c(-c2ccncc2)n1 96517107 ACBGFNMCDUULBJ-UHFFFAOYSA-N 229.239 1.799 0 40 BDAB CCOC(=O)c1cc(N)n(-c2ccncc2)n1 95094643 AIJVJWIDUMMBPK-UHFFFAOYSA-N 232.243 1.026 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(F)c1 242648716 RECSJVDZPUFSAZ-NWDGAFQWSA-N 237.274 1.644 0 40 BDAB CC(C)OC(=O)c1cc(N)nn1C(C)C 258229813 YMKFGTQCMRKMQF-UHFFFAOYSA-N 211.265 1.611 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](O)CC1(C)C 259216794 QPFBIIJUYIPUBY-MRVPVSSYSA-N 215.293 1.767 0 40 BDAB CC(=O)N[C@@H](Cc1ccccc1)CN(C)C 298997839 PXPSPBKAWKBCMJ-ZDUSSCGKSA-N 220.316 1.295 0 40 BDAB CC1(C)[C@H]2CC[C@]13CNS(=O)(=O)[C@@H]3C2 100003005 STJNBFBNHBGLRO-QXFUBDJGSA-N 215.318 1.114 0 40 BDAB c1cc(CNCCCN2CCOCC2)cs1 20141511 FXQHYCIIWUVGKF-UHFFFAOYSA-N 240.372 1.560 0 40 BDAB CC(C)(C)n1nnnc1-c1cncc(O)c1 685937983 FTVFIOIEESWOFU-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB Cc1ccc(C)c(CC(=O)NC[C@H]2CCCN2)c1 53253010 HJPFYSXYTOMQGY-CQSZACIVSA-N 246.354 1.714 0 40 BDAB CS(=O)(=O)NCc1ccc(F)cc1F 70232900 DTCYVSHVBSYJPQ-UHFFFAOYSA-N 221.228 1.014 0 40 BDAB Cc1nc(CN2C(=O)NC3(CCC3)C2=O)oc1C 95393845 HJMQDDNOPSQUAV-UHFFFAOYSA-N 249.270 1.266 0 40 BDAB FCCCN1CCNCc2ccccc21 88026339 REZWEQRRYYQQPK-UHFFFAOYSA-N 208.280 1.956 0 40 BDAB CC(C)OCCCC(=O)N[C@@H]1CCC[C@H]1O 96010573 VIBDAKBIUOXGEG-GHMZBOCLSA-N 229.320 1.221 0 40 BDAB CC(C)c1cnc(CN(C)S(C)(=O)=O)o1 79097236 YTVAYFJNRCHVDH-UHFFFAOYSA-N 232.305 1.189 0 40 BDAB C[Si](C)(C)CCOCn1ccc(CO)n1 204726026 WZELLTUAICWMCZ-UHFFFAOYSA-N 228.368 1.688 0 40 BDAB CC(C)NC(=O)[C@@]12CC=CCN[C@H]1CCC2 19449746 KHPFYSZRLYHTID-WCQYABFASA-N 222.332 1.599 0 40 BDAB Cn1ccc(NC(=O)C2CCCCC2)n1 12887926 MKKUHJOCTLFRKS-UHFFFAOYSA-N 207.277 1.939 0 40 BDAB CC(C)NC(=O)S[C@H]1C=CS(=O)(=O)C1 12175984 PAVIMXQVFLZGEE-ZETCQYMHSA-N 235.330 1.148 0 40 BDAB O=C(O)CCN1CCC[C@@H]1c1ccco1 12398675 PCBRCXMSPJVZFM-SECBINFHSA-N 209.245 1.891 0 40 BDAB CC(=O)c1ccccc1O[C@@H](C)C(=O)O 13609213 RJRDOQKIPPHEQC-QMMMGPOBSA-N 208.213 1.741 0 40 BDAB O=C(O)CCc1nnc(COc2ccccc2)o1 19780339 FZKALUDKMBINIL-UHFFFAOYSA-N 248.238 1.666 0 40 BDAB COc1cccnc1OCC1CCNCC1 160323799 AITCPWZDBQXQDV-UHFFFAOYSA-N 222.288 1.469 0 40 BDAB CC(=O)Cn1cc(Br)cn1 2537947 OMJZQGSHLIJGAR-UHFFFAOYSA-N 203.039 1.235 0 40 BDAB in-vitro O=c1c2c(oc3cccc(O)c13)CC[C@H]2O 37538459 MVZRYONJHYTQGJ-SSDOTTSWSA-N 218.208 1.478 0 40 BDAB biogenic,in-vitro CSCC[C@H](O)CNC(=O)C1CCCCC1 1775967197 GIAVDMXZNDGIHF-NSHDSACASA-N 245.388 1.797 0 40 BDAB O=C(Nc1ccc(F)cn1)[C@H]1CCOC1 103014551 UKKIJZSLVGXDIZ-ZETCQYMHSA-N 210.208 1.196 0 40 BDAB CC(C)c1cc[n+](-c2[nH]c(=O)sc2C=O)cc1 15974494 BDXWHICFUGOXGI-UHFFFAOYSA-O 249.315 1.649 0 40 BDAB O=C(NCCc1ccccn1)C1CCC1 40160958 NWHGENZIGRGMFZ-UHFFFAOYSA-N 204.273 1.540 0 40 BDAB CCOC(=O)/C=C(\N)Nc1ccc(OC)cc1 100336066 FZIXTHVCLPZQSM-DHZHZOJOSA-N 236.271 1.470 0 40 BDAB COc1ccc(-c2cnc(C(=O)O)nc2)cc1 82296543 OELCVPLRDHDCSW-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB CCc1c(C(=O)O)nnn1-c1ccc(C)c(F)c1 36895361 RPJIHGBALBJCIU-UHFFFAOYSA-N 249.245 1.975 0 40 BDAB in-vitro CC[C@H](C)[C@@]1(C2CCCC2)NC(=O)NC1=O 1695235 DHVVSUYWDAIFLB-UFBFGSQYSA-N 224.304 1.801 0 40 BDAB CC(C)(C)c1ccc2c(=O)[nH]c(=O)[nH]c2c1 1752410 YYZCKBUCTHNFIT-UHFFFAOYSA-N 218.256 1.514 0 40 BDAB O=C(O)[C@H](O)Cc1ccccc1Cl 32009960 VKBJHUQUYGMTJL-MRVPVSSYSA-N 200.621 1.328 0 40 BDAB in-vitro C[C@@]1(c2ccccc2)CCC(=O)NC1=O 3634841 MCJWXKGQUZKDIC-LBPRGKRZSA-N 203.241 1.381 0 40 BDAB Cc1ccc(/C=C2\NC(=O)N(C)C2=O)cc1 3846983 UUGULLSNDIRBJI-YFHOEESVSA-N 216.240 1.518 0 40 BDAB COCCCNC(=O)c1ccnc(Cl)c1 36923765 IDCWHQYJVFRZRN-UHFFFAOYSA-N 228.679 1.501 0 40 BDAB Cc1n[nH]cc1CN[C@H]1CCN2CCCC[C@H]12 36997034 DOAGEVJWXYLRKG-QWHCGFSZSA-N 234.347 1.435 0 40 BDAB Cc1cccc(CN2CC[C@@H]3NC(=O)CC[C@H]32)c1 107205311 WHIREDCXKRHTAY-UONOGXRCSA-N 244.338 1.848 0 40 BDAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 102583826 POESARFBVDOHKT-XFFJFQIUSA-N 224.256 1.764 0 40 BDAB O=C1CCC[C@@H]2Nc3ncnc(Cl)c3O[C@@H]12 550733 NYTQYHCWNBFMNE-CAHLUQPWSA-N 239.662 1.425 0 40 BDAB CS(=O)(=O)NCC1(c2ccccc2)CCC1 41531801 BSPJXCPDOSJEEW-UHFFFAOYSA-N 239.340 1.658 0 40 BDAB COCC(=O)Nc1ccccc1-c1nc(C)no1 22464239 QLRGDSZZOXSBLG-UHFFFAOYSA-N 247.254 1.630 0 40 BDAB CC(C)n1nnnc1-c1cccc(N)c1 42014041 VTBVWZUAGABJGK-UHFFFAOYSA-N 203.249 1.503 0 40 BDAB CN(C)C(=O)c1cccc(Nc2cnn(C)c2)c1 89756552 LTYUHVZNZVUEBN-UHFFFAOYSA-N 244.298 1.866 0 40 BDAB Cc1cc(NCc2ccco2)n2ncnc2n1 804524 GTXPIFDYSSUMOM-UHFFFAOYSA-N 229.243 1.638 0 40 BDAB C[C@H](NC(=O)CN(C)C)[C@H]1C[C@@H]2CC[C@@H]1C2 101024133 PEMJBKCIZAWCAG-IRCOFANPSA-N 224.348 1.489 0 40 BDAB Nc1ccccc1OCCn1ccnc1 37476567 QBIICVXQZMZRTI-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB in-vitro C[C@@H](NC(=O)CCn1cncn1)c1ccccc1 23391537 WMHKCXVQAWYAHA-LLVKDONJSA-N 244.298 1.546 0 40 BDAB O=S(=O)(Cc1ccc(F)cc1)NCC1CC1 24434341 NGTNQMRGVOXERO-UHFFFAOYSA-N 243.303 1.655 0 40 BDAB CNC(=S)Nc1nn(C)c2nc(C)cc(C)c12 1399380 OFBLZWBWOLBTAP-UHFFFAOYSA-N 249.343 1.501 0 40 BDAB NCCc1ccc(Cl)cc1S(=O)(=O)O 117161026 ZVVOJBLXRHZTSL-UHFFFAOYSA-N 235.692 1.088 0 40 BDAB Cc1cc(N2CCC[C@@H](CO)C2)nc(Cl)n1 52814413 BHWJHZKTVXINIU-SECBINFHSA-N 241.722 1.647 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccc(C)c(C)c1 100747003 SADYCPJNELRHOH-UHFFFAOYSA-N 234.251 1.618 0 40 BDAB Cc1cc(C(=O)N(C)[C@@H](C)C2CC2)on1 58392283 XSMWNRCYHAUSBC-QMMMGPOBSA-N 208.261 1.854 0 40 BDAB C[C@@H](NC(=O)COC(=O)C1CC1)c1ccccc1 3392908 AMKJEZYFKMQSEF-SNVBAGLBSA-N 247.294 1.817 0 40 BDAB CCC(CC)Nc1ccc2nnnn2n1 12795044 KKJGHMDXBQSKDO-UHFFFAOYSA-N 206.253 1.120 0 40 BDAB O=C(NCC1(c2ccccc2)CC1)c1cnn[nH]1 48890196 JQDAGVJXMBUZKQ-UHFFFAOYSA-N 242.282 1.266 0 40 BDAB O=C(O)C[C@@]1(C(=O)O)CC(F)(F)C1(F)F 3886848 YPKRJRDYSVNZCP-YFKPBYRVSA-N 230.113 1.206 0 40 BDAB in-vitro O=C1NCC[C@]12CCCN(Cc1ccccc1)C2 64034254 RUXGTEQSWKODCG-HNNXBMFYSA-N 244.338 1.789 0 40 BDAB CC(C)Oc1ccc(/C=C2\NC(=O)NC2=O)cc1 13939908 YRSHNAVIZHLHMV-XFFZJAGNSA-N 246.266 1.654 0 40 BDAB Cc1nc2n(c1C)CCN(CCOC(C)C)C2 65463292 RUGIFEWYYGJOCM-UHFFFAOYSA-N 237.347 1.741 0 40 BDAB C=Cc1nc2sc(C(=O)O)c(C)c2c(=O)[nH]1 14187785 FWWMLSVOLRDUSG-UHFFFAOYSA-N 236.252 1.634 0 40 BDAB C[C@H](OC(=O)c1cc2ccccc2[nH]1)C(N)=O 5531186 QOXVMIVRGNAGGD-ZETCQYMHSA-N 232.239 1.199 0 40 BDAB CC(C)C(=O)N1CCCN(C(=O)C(C)C)CC1 5632726 XQIRZWNOXNTNTA-UHFFFAOYSA-N 240.347 1.359 0 40 BDAB Cc1ccsc1/C=C1/C(=O)N=C(N)N1C 5730827 VREKVIMZGWRAIS-ALCCZGGFSA-N 221.285 1.184 0 40 BDAB COc1cc(N)c(-c2nnc(C)o2)cc1OC 14988094 ISEPOMATBWVGJM-UHFFFAOYSA-N 235.243 1.644 0 40 BDAB COc1ccc(OC)c([C@@H](O)CCC(=O)O)c1 4939577 RZQMALHEURKIFF-JTQLQIEISA-N 240.255 1.602 0 40 BDAB Cn1c(C(=O)O)c(C=O)c2cc(F)ccc21 8417068 AGTFDJYQJDBABU-UHFFFAOYSA-N 221.187 1.828 0 40 BDAB in-vitro Cn1cncc1[C@@H]1[C@@H](CN)CCCN1C1CC1 90166652 ZOZIDWDWOURKED-MFKMUULPSA-N 234.347 1.294 0 40 BDAB O=C(N[C@@H]1CCOc2ccccc21)[C@@H]1CCCO1 7216560 WRVWWYRLXDNVFK-YPMHNXCESA-N 247.294 1.805 0 40 BDAB COc1ccc(NC(=O)c2cnccn2)cn1 7716192 OGAYUOJEPSKXIB-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB Cc1ccccc1NC(=O)[C@H]1CCCN1 19410207 JJVADTHCQFEPKM-LLVKDONJSA-N 204.273 1.686 0 40 BDAB CN(C)c1ccnc(N2CCSCC2)n1 301707844 WIEWOQLJKKMQAC-UHFFFAOYSA-N 224.333 1.096 0 40 BDAB Cc1nc2c(n1[C@@H]1CCNC1)CCCC2 76095349 UUPMBIKPSSWRNM-SNVBAGLBSA-N 205.305 1.605 0 40 BDAB Nc1ccc(F)nc1I 71864005 BDPCNBPVHFXTEU-UHFFFAOYSA-N 238.003 1.408 0 40 BDAB CCN(CC)C(=O)NCC[S@](=O)C(C)(C)C 78766056 IHQQFTQYAWODDY-MRXNPFEDSA-N 248.392 1.585 0 40 BDAB c1nc(N2C[C@H]3CCCC[C@@H]3C2)c2nc[nH]c2n1 95408697 CGBFRPMOQHGLIO-NXEZZACHSA-N 243.314 1.979 0 40 BDAB COC(=O)C[C@H](N)Cc1ccc(C)cc1C 74480856 HCPZELXMLOWVAI-GFCCVEGCSA-N 221.300 1.736 0 40 BDAB CCSc1ncc(CN[C@H](CC)CO)cn1 62717291 FEXQRJLPQBHODN-SNVBAGLBSA-N 241.360 1.449 0 40 BDAB CCOC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccco1 408731764 PPSYPLAWVKTTJO-SNVBAGLBSA-N 249.270 1.285 0 40 BDAB Cc1c(C(=O)O)[nH]c(=O)c2ccccc12 39428106 HVBVPBGZSDEXCY-UHFFFAOYSA-N 203.197 1.535 0 40 BDAB Cn1nc(C(=O)Nc2ccc(F)cc2)cc1N 408717279 XXWUEUJQAGVVKG-UHFFFAOYSA-N 234.234 1.394 0 40 BDAB O=C(O)CNCc1ccc(Cl)s1 36722846 XSNKGANEZDFBKX-UHFFFAOYSA-N 205.666 1.576 0 40 BDAB in-vitro O=C(O)CN1N=C(c2cccs2)CCC1=O 409422479 GQENSETXLHICHC-UHFFFAOYSA-N 238.268 1.159 0 40 BDAB Cc1ccn([C@@H](CC(=O)O)C(F)(F)F)n1 70687453 YYJRAXWURJIZIG-LURJTMIESA-N 222.166 1.770 0 40 BDAB CN(CCN)Cc1ccccc1Br 37268014 HFIUVJQNBSQMSA-UHFFFAOYSA-N 243.148 1.840 0 40 BDAB COc1ccc(C[C@H]2CNCCO2)cc1Cl 71550880 MBNHCKQHQGQIOP-JTQLQIEISA-N 241.718 1.880 0 40 BDAB CN(C)C(=O)c1cc(Br)c[nH]1 35180178 XVDITOGLZZEYRX-UHFFFAOYSA-N 217.066 1.479 0 40 BDAB O=C(c1cnccn1)N1[C@H]2C=CC[C@H]1CC2 211133460 UXXYWBYBPOOWER-UWVGGRQHSA-N 215.256 1.410 0 40 BDAB Fc1cccc(OC[C@@H]2CNCCO2)c1 70649719 HUFBSYCCTWFASD-NSHDSACASA-N 211.236 1.193 0 40 BDAB Cn1cnc2c(C(F)F)nc(Cl)nc21 217640161 LKCQQEJCTCKJIR-UHFFFAOYSA-N 218.594 1.954 0 40 BDAB CC(C)=CCNC(=O)N[C@H]1CCCOCC1 189793407 DGSCIOIDUNCSPL-NSHDSACASA-N 226.320 1.821 0 40 BDAB COC(=O)Nc1nc2c(s1)CC[C@H]2C(=O)O 43830609 HZWABAZZCNOEQR-SCSAIBSYSA-N 242.256 1.436 0 40 BDAB Cc1cccc(C(=O)N2CCOC[C@@H]2C)c1 40633999 XWFZESBTAUONIS-NSHDSACASA-N 219.284 1.856 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CC[C@H]1NC2 1537810929 LKMTYLUKCLIYBU-IWSPIJDZSA-N 212.293 1.262 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1ccccc1 229557212 STJJURMZPVFYMP-DGCLKSJQSA-N 205.301 1.590 0 40 BDAB Cc1ccc(F)cc1NC(=O)C(=O)NC1CC1 42646081 VDVWYMWRNKFNHU-UHFFFAOYSA-N 236.246 1.351 0 40 BDAB COc1cccc(C(=O)c2ccncc2N)c1 199711938 IJGPIELLIQNORQ-UHFFFAOYSA-N 228.251 1.903 0 40 BDAB CC(C)(C)C(=O)NCC[C@@H](O)C(C)(C)C 75157709 KTWIMSXYSAVIOM-SECBINFHSA-N 215.337 1.946 0 40 BDAB NC(=O)[C@@H]1CCCCN1C(=O)Cc1ccccc1 192701142 XKCXXRPNGVRSHE-LBPRGKRZSA-N 246.310 1.096 0 40 BDAB O=C(CCCO)N1CCCc2ccccc21 41232465 GDMKJJBKMLLNAQ-UHFFFAOYSA-N 219.284 1.738 0 40 BDAB O=C(Nc1ccc(Cl)cn1)c1cc[n+]([O-])cc1 41818150 PHGFXUWKAGJEEM-UHFFFAOYSA-N 249.657 1.621 0 40 BDAB Cc1nn(C)c(C)c1CN(C)CCCCCN 96523840 RQFWNYHZBRRVDI-UHFFFAOYSA-N 238.379 1.598 0 40 BDAB C[C@H]1CSCCN1c1nnc(C2CC2)n1C 334956853 OPIJGBCMYVNETC-QMMMGPOBSA-N 238.360 1.634 0 40 BDAB COC(=O)[C@@H](C)SCCN1CCCCC1 97102235 XIOZAVLPEKHBDO-SNVBAGLBSA-N 231.361 1.767 0 40 BDAB CC(C)CN1CCC(=O)Nc2cccnc21 96510697 DTLRMLSCHUEKJV-UHFFFAOYSA-N 219.288 1.886 0 40 BDAB CSc1nc(=O)c2c(F)cccc2[nH]1 238387272 FPIDQAVUKPRAIP-UHFFFAOYSA-N 210.233 1.784 0 40 BDAB Cc1nnc([C@@H]2C[C@H]3CN(C4CCC4)C[C@H]3O2)[nH]1 96045888 CHGJGOSNMRBHIS-ZMLRMANQSA-N 248.330 1.427 0 40 BDAB CC(C)[C@@H](N)CCN1CCSCC1 96523813 DXIGWFIQTGTOTQ-JTQLQIEISA-N 202.367 1.409 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CCC(=O)O 299803656 LYRVASXGONPOPC-HTQZYQBOSA-N 247.291 1.125 0 40 BDAB Cc1ccccc1OC[C@@]1(O)CCNC1 585274292 IGYHDBGYJOLIFR-GFCCVEGCSA-N 207.273 1.098 0 40 BDAB FC1(F)CN[C@H](c2noc(C(F)(F)F)n2)C1 585146133 PZNSONNROPHYCZ-VKHMYHEASA-N 243.135 1.758 0 40 BDAB CC[C@H](C)C(=O)N[C@@H](C)Cn1ccnc1 42533419 QELWLZUVOUEGIM-UWVGGRQHSA-N 209.293 1.434 0 40 BDAB OCc1c(Br)cnn1CC(F)F 685936056 CISWKWTXWAALBC-UHFFFAOYSA-N 241.035 1.403 0 40 BDAB Cc1nccn1C[C@H]1CCC2(CCOCC2)O1 878300608 LPONNUGWVWVARL-GFCCVEGCSA-N 236.315 1.920 0 40 BDAB c1ccc(-c2cc(N3CCCNCC3)[nH]n2)cc1 70459991 GDIDEBUYCWXBKI-UHFFFAOYSA-N 242.326 1.876 0 40 BDAB N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1 70460197 ZOEMEIKMWNHCMJ-NSHDSACASA-N 246.289 1.753 0 40 BDAB Cc1nnc(CN(CC(C)(C)O)C(C)C)n1C 96473863 OKBADVWKBSVFOA-UHFFFAOYSA-N 240.351 1.105 0 40 BDAB O=C1CO[C@@H](c2ccc(C(F)(F)F)cc2)CN1 2029585 UODXSCCNACAPCE-SECBINFHSA-N 245.200 1.893 0 40 BDAB in-man CC(C)(O)[C@@H](O)Cc1ccc2c(c1O)COC2 31160150 KHUWXIUITJIHAU-NSHDSACASA-N 238.283 1.097 0 40 BDAB biogenic,in-vitro CCCCNC(=O)COc1ccccc1OC 5951497 XNNOCPIFKXSIJH-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB CCNc1nnc(S[C@H](C)C(=O)OC)s1 18662784 HWONEQGFOILVER-RXMQYKEDSA-N 247.345 1.624 0 40 BDAB O=C(CSc1ccccn1)N1CCCC1 5741323 DSIQEAMFSNHJIJ-UHFFFAOYSA-N 222.313 1.796 0 40 BDAB CCCc1nc2[nH]c(-c3ccco3)cc(=O)n2n1 16972872 NLLOOLKSXXHKMT-UHFFFAOYSA-N 244.254 1.630 0 40 BDAB CCONC(=O)NCCc1ccncc1C 164710253 DWAGEOZOLOJCMP-UHFFFAOYSA-N 223.276 1.183 0 40 BDAB COC(=O)[C@H](Cc1ccccc1F)NC(C)=O 19721249 KWVOFUZCFMSWGF-NSHDSACASA-N 239.246 1.046 0 40 BDAB Cc1cccc(N2CCN(CCCO)CC2)c1C 35114479 YPUCVIALUVIHTB-UHFFFAOYSA-N 248.370 1.808 0 40 BDAB CC(C)(N)[C@H]1CN(Cc2ccccc2)CCO1 1535910830 LTLWJUYRLLQHJS-CYBMUJFWSA-N 234.343 1.625 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC1CC1 6361323 PERJKJHKEBXEKD-KKHAAJSZSA-N 223.272 1.012 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H]2O 100133081 TZYFUEGUSGTHRA-HRDYMLBCSA-N 213.277 1.377 0 40 BDAB in-vitro COC(=O)C12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2 100078535 DUPFRYAOGHZOCO-ZTLSTVPPSA-N 208.257 1.555 0 40 BDAB in-vitro NCCC[P@](=O)(O)CCc1ccccc1 20029232 APWTWYYAXGNAQG-UHFFFAOYSA-N 227.244 1.848 0 40 BDAB O=C(Oc1ccccc1)N1CCC[C@@H](O)C1 1557894 RDRMALOGJCVAOF-SNVBAGLBSA-N 221.256 1.642 0 40 BDAB N[C@H](CC(=O)O)c1cccc(OC(F)F)c1 31775971 DDVFZYFVHNUTRV-MRVPVSSYSA-N 231.198 1.763 0 40 BDAB COC[C@H](O)CCN[C@@H]1CC[C@H](C)[C@H](C)C1 108477129 DYPQZHXMTADLTL-UMSGYPCISA-N 229.364 1.798 0 40 BDAB CCCNC(=O)CN(C)Cc1ccco1 32667607 ILJGNBLBVBRADH-UHFFFAOYSA-N 210.277 1.238 0 40 BDAB Cc1c(F)cccc1NC(=O)CSCCO 8330350 VNOFGFQBYWFKDZ-UHFFFAOYSA-N 243.303 1.798 0 40 BDAB CC(C)NC(=O)c1ccc2cn[nH]c2c1 21540990 AXUVGCPXGKXAQI-UHFFFAOYSA-N 203.245 1.701 0 40 BDAB in-vitro CC(C)(C)C(=O)CNC(=O)c1ccncc1 412446 MDCOHVILYBVYIY-UHFFFAOYSA-N 220.272 1.427 0 40 BDAB CNc1cc(C)nc(-n2nc(C)cc2C)n1 494219 GIAYWMGCMGIWGE-UHFFFAOYSA-N 217.276 1.629 0 40 BDAB COc1ccc([C@@H]2C[C@@H](O)CCN2)cc1OC 41278405 VDHXXHSCTRTPAC-QWRGUYRKSA-N 237.299 1.489 0 40 BDAB Cc1cccc(Cn2cc(C(=O)O)cn2)c1 12357807 PBGWCCZEAHKYKB-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB COCCCNC(=O)c1cc(C(C)C)[nH]n1 47344473 BBZSRXNJSGOIRD-UHFFFAOYSA-N 225.292 1.299 0 40 BDAB C[C@H](Cc1ccc(O)cc1)NCc1cc[nH]n1 105446797 UUTCZKNWNRLMTK-SNVBAGLBSA-N 231.299 1.836 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@H](CO)C1 3100455 ZZZJKJADRDILHG-LBPRGKRZSA-N 233.311 1.840 0 40 BDAB O=C(Nc1cccn2ncnc12)c1ccccc1 1385379 HVJJUIYBLSDYOK-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB C[C@H](N(C)S(=O)(=O)C1CC1)C1(C)CC1 176790688 NMKFPSDVIWZTFS-QMMMGPOBSA-N 217.334 1.599 0 40 BDAB OC1(C(F)(F)F)CC2(CCNCC2)C1 57218912 DIANNDUQQLTYAT-UHFFFAOYSA-N 209.211 1.443 0 40 BDAB C[C@@H](C(=O)NCc1ccccn1)n1cccn1 44667033 LFGKTZKMNOTPCD-JTQLQIEISA-N 230.271 1.156 0 40 BDAB Fc1ccc2c(c1)CC[C@@]21COCCN1 306145729 OSFOGHVKUKJGSU-GFCCVEGCSA-N 207.248 1.587 0 40 BDAB COCCO[C@@H]1CCCN(C(=O)CC(C)C)C1 36315645 MEJHHCJYRZHDIT-GFCCVEGCSA-N 243.347 1.687 0 40 BDAB C[C@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)[C@H](C)CO1 45450022 KCVLDHCBPVOYAN-BDAKNGLRSA-N 249.314 1.537 0 40 BDAB COCc1ccc(C(=O)N2CCO[C@H](C)C2)cc1 12907474 TZQPCTYIGNKEDL-LLVKDONJSA-N 249.310 1.694 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@H]1CCCN1 4313166 RBNOIQVPCOVDKE-SNVBAGLBSA-N 208.236 1.516 0 40 BDAB CCS(=O)(=O)NCCc1ccc(Cl)cc1 13938053 JHKAIGURUYDRHS-UHFFFAOYSA-N 247.747 1.822 0 40 BDAB CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 6668830 ZMMKSSMRHFLZOL-UHFFFAOYSA-N 249.313 1.087 0 40 BDAB CN(C)CCOc1ccccc1C(=O)O 6678080 JZLYEZGHBQFRLU-UHFFFAOYSA-N 209.245 1.325 0 40 BDAB in-vitro COC[C@@H](C)OC(=O)c1cc(N)ccc1OC 20155978 MQUCGIDFKISTRE-MRVPVSSYSA-N 239.271 1.469 0 40 BDAB COc1ccc(CCc2nnc(N)o2)cc1 19391868 QBXMTWRMEHRPCR-UHFFFAOYSA-N 219.244 1.446 0 40 BDAB in-vitro CNC[C@H]1CCN(C(=O)c2ccc(C)cc2)C1 71143996 OMNHJMSUJYVVEK-GFCCVEGCSA-N 232.327 1.677 0 40 BDAB CC(=O)CC(=O)Nc1cccnc1Cl 19411927 LPDMCLJJZJFIRK-UHFFFAOYSA-N 212.636 1.653 0 40 BDAB in-vitro C[C@@H](N)c1cccc(N2CCNC2=O)c1 83684241 PMCPAVYDLLPCEE-MRVPVSSYSA-N 205.261 1.236 0 40 BDAB in-vitro C[C@H]1CCC[C@H](C)C1NC(=O)C(=O)NC1CC1 72290194 QCJOWFKSHUNYIQ-IUCAKERBSA-N 238.331 1.206 0 40 BDAB CC(C)(C)OC(=O)NCCc1cc(O)n[nH]1 84240707 BLGSMBQJRPYHIK-UHFFFAOYSA-N 227.264 1.183 0 40 BDAB Cc1noc(-c2cccnc2N[C@H](C)CO)n1 97144408 JBXBWEIXDXLMKK-SSDOTTSWSA-N 234.259 1.233 0 40 BDAB COC(=O)CN1CCn2c1nc1ccccc12 20220528 QJOVDUSYASKRFT-UHFFFAOYSA-N 231.255 1.029 0 40 BDAB NC1(c2ccccc2Br)COC1 95094609 CCZSYZVQEOLWDF-UHFFFAOYSA-N 228.089 1.633 0 40 BDAB CC(C)(C)C(=O)N1CC[C@](O)(C(F)(F)F)C1 98013077 IMCSXMSLKNDZAJ-SECBINFHSA-N 239.237 1.558 0 40 BDAB CC1(C)CN(Cc2ccncc2)CC[S@@]1=O 88615921 AUXIBIKLAPTHCF-MRXNPFEDSA-N 238.356 1.425 0 40 BDAB CCCn1cc(CNc2cnn(C)c2)cn1 116916131 JLEBKRDRYLCUIW-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB Cc1nc(C)n(CCSc2ncccn2)n1 75104943 VOLSLKCLDWVKLP-UHFFFAOYSA-N 235.316 1.477 0 40 BDAB O=C(O)COc1ccc(-c2ccn[nH]2)cc1 62710032 KMHOMJZJTSDCGN-UHFFFAOYSA-N 218.212 1.540 0 40 BDAB COc1ccc(CC[C@@](C)(N)C(=O)O)cc1 37846552 BWILITINEJQGMS-GFCCVEGCSA-N 223.272 1.430 0 40 BDAB Cc1c(CO)cccc1Cc1c[nH]cn1 34439664 RDAWYMFVGHLOAF-UHFFFAOYSA-N 202.257 1.801 0 40 BDAB in-vitro O=C(NCCc1ccccc1F)n1ccnc1 32628649 JKJCZCOAYAINOO-UHFFFAOYSA-N 233.246 1.823 0 40 BDAB COC(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1 39602640 VSNXKSFFZDSGMY-BDAKNGLRSA-N 212.632 1.953 0 40 BDAB Cc1nn(CCC(F)(F)F)cc1C=O 408715998 HTDVLFCJYVPZQO-UHFFFAOYSA-N 206.167 1.956 0 40 BDAB O=C1N=C2SC=CN2/C1=C/c1cccnc1 39379107 YRMLNDIGGABMKP-RMKNXTFCSA-N 229.264 1.839 0 40 BDAB COC(CF)(OC)c1ccc(C(=O)O)cc1 1535645151 ZBTGRCKLMDWHQV-UHFFFAOYSA-N 228.219 1.800 0 40 BDAB COCc1nc(C2CCCCC2)cc(=O)[nH]1 72209943 NXZHOGDBQLHIJP-UHFFFAOYSA-N 222.288 1.964 0 40 BDAB CCn1cc(Br)cc(C)c1=O 71517222 XHZKBTUKZWZCDU-UHFFFAOYSA-N 216.078 1.939 0 40 BDAB COc1cccc2c(NCCN)ccnc12 212127163 NMZHORRCGWVCIN-UHFFFAOYSA-N 217.272 1.614 0 40 BDAB Nc1nccc([C@@H]2CCN(C3CCCC3)C2)n1 72356830 AOEBSJKRMYLQBK-SNVBAGLBSA-N 232.331 1.791 0 40 BDAB O=c1oc2ccccc2n1C[C@@H]1CCCN1 43495860 UCXNCMICQPERTN-VIFPVBQESA-N 218.256 1.347 0 40 BDAB O=C(Nc1ccc(-n2cncn2)cc1)C1CC1 40497006 QNKQZUKQIVWOCS-UHFFFAOYSA-N 228.255 1.616 0 40 BDAB Nc1nccc(-c2cccc(C(=O)O)c2)n1 85221800 CWUXESDZJZJHBI-UHFFFAOYSA-N 215.212 1.424 0 40 BDAB CON(C)C(=O)c1ccc(NC(C)=O)cc1 10133538 RBNKQMGKWWGVAL-UHFFFAOYSA-N 222.244 1.278 0 40 BDAB CCCOc1cc2ncc(CN)c(C)n2n1 225725694 UTJQRJLPDIYBBY-UHFFFAOYSA-N 220.276 1.285 0 40 BDAB CCC(=O)NC(=S)Nc1ccc(N)cc1C 226237784 OYXMTWMQPRKQHR-UHFFFAOYSA-N 237.328 1.800 0 40 BDAB CC1CC(CN)([C@@H](O)c2cccnc2)C1 85396216 DRSHYXKSVPUBHS-ZYXZCXLHSA-N 206.289 1.490 0 40 BDAB COCC(=O)NCc1cccc(OC(C)C)c1 46664133 SETIPRYANVDSDH-UHFFFAOYSA-N 237.299 1.736 0 40 BDAB COc1ncc(NC(=O)Cc2ccccc2)cn1 224280696 NVFPCTWBUYFMLS-UHFFFAOYSA-N 243.266 1.666 0 40 BDAB CC1(C)CCCN1C(=O)NCC(F)F 193893981 SJPBLTUTWPOHDT-UHFFFAOYSA-N 206.236 1.836 0 40 BDAB CC(=O)c1ccc([C@H]2CNC(=O)C2)cc1F 199776640 PRXABHBNDAQPIW-SECBINFHSA-N 221.231 1.632 0 40 BDAB FC(F)Cn1cc(C2CCNCC2)cn1 95097687 AKXCEHOZVOWLGW-UHFFFAOYSA-N 215.247 1.615 0 40 BDAB CC(=O)[C@H]1CC(=O)CN1C(=O)OC(C)(C)C 95532264 OUZGJLYBFVPTRL-SECBINFHSA-N 227.260 1.154 0 40 BDAB COc1cccc2c1COC21CCNCC1 96029480 ZLUBOCUXKCJZRR-UHFFFAOYSA-N 219.284 1.804 0 40 BDAB Fc1ccc(N2C[C@@H]3C[C@H]2CS3)nc1 334828602 PKRGFFQFRQPPCS-IUCAKERBSA-N 210.277 1.915 0 40 BDAB Cc1cc(CCNC(=O)c2ccsc2)nn1C 239612045 FIKHSASUSIAJJU-UHFFFAOYSA-N 249.339 1.763 0 40 BDAB OCc1ccc(OC[C@@H]2CC2(F)F)nc1 96515607 YZJQPEALALLOSM-QMMMGPOBSA-N 215.199 1.608 0 40 BDAB O=C(O)c1cn(Cc2cc(F)ccc2F)cn1 236477130 PXSBAWKYKOJSAV-UHFFFAOYSA-N 238.193 1.908 0 40 BDAB CCS[C@@H]1CC[C@H](N(C)CC(N)=O)C1 96441702 ZBXZXYBPSXPNKN-DTWKUNHWSA-N 216.350 1.078 0 40 BDAB O=C(N[C@H]1C[C@@]12CCNC2)OCc1ccccc1 95743048 OBLBAUYGDPXCDX-GXTWGEPZSA-N 246.310 1.665 0 40 BDAB CCn1cc(N)c(OCCC(F)(F)F)n1 95836810 VEELTQDIWCZBGW-UHFFFAOYSA-N 223.198 1.816 0 40 BDAB COc1cc(C(N)=O)c(F)c(C(F)(F)F)c1 91252356 YAJGTXLKIJZBFG-UHFFFAOYSA-N 237.152 1.952 0 40 BDAB Nc1cc(-n2cncn2)cc(C(F)(F)F)c1 95831351 SXNPXCWFPPODLX-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1[C@H]2O 256053409 RINRTCPEHBWEKD-KYXWUPHJSA-N 227.304 1.671 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@H]1c1ccc(F)cc1 256053352 RCKAXZQXQSZYPS-WDEREUQCSA-N 236.290 1.835 0 40 BDAB O=C(COCc1ccccc1)N1C[C@H]2C[C@H]1CO2 368263632 LLICXSHTSRZNJB-QWHCGFSZSA-N 247.294 1.203 0 40 BDAB C[C@]1(COc2cccnc2)C[C@@H]2CNCC[C@@H]2O1 585262265 HZXULAHHRVMYFU-KWCYVHTRSA-N 248.326 1.618 0 40 BDAB CNC(=O)CN1CCc2sccc2[C@H]1C 16420675 MNSUAUBXNRISPM-MRVPVSSYSA-N 224.329 1.413 0 40 BDAB Cn1c(-c2nccnc2N)nc2c(F)cccc21 63216012 LEOKARAEHGKSEG-UHFFFAOYSA-N 243.245 1.752 0 40 BDAB CNC[C@H]1CCN(C(=O)c2ccccc2C)C1 71144018 APSKBLXTXPVJDG-GFCCVEGCSA-N 232.327 1.677 0 40 BDAB O=C(NCCCc1ccccc1)c1c[nH]nn1 108285005 YIYJMYGLOMGNMA-UHFFFAOYSA-N 230.271 1.167 0 40 BDAB CCSC[C@H](C)N(C)Cc1nc(C)no1 72903015 CABPSBRVLIPION-QMMMGPOBSA-N 229.349 1.951 0 40 BDAB CC[C@@H](O)CN1CCC(O[C@H]2CCOC2)CC1 96452815 RDQFWOVOHYJPSJ-YPMHNXCESA-N 243.347 1.027 0 40 BDAB COc1ccc(CNn2cnnc2)cc1 571347 TYCXLOVYWKXJLX-UHFFFAOYSA-N 204.233 1.030 0 40 BDAB COc1ccc(CC[C@@H](C)N)cc1OC 9280629 GKVCAXLHDBMIPO-SECBINFHSA-N 209.289 1.984 0 40 BDAB CN(C)[C@H](c1ccccc1)P(=O)(O)O 5599754 VNAVXNXLUFFUNS-VIFPVBQESA-N 215.189 1.425 0 40 BDAB COc1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1 11890744 AFSBGWWGMOVVAA-NSHDSACASA-N 249.266 1.384 0 40 BDAB CC[C@@H](C)[C@H](N)C(=O)N1CCC(C)CC1 11959250 ABKYPXAITGORTR-MNOVXSKESA-N 212.337 1.618 0 40 BDAB C[C@H](O)CNC(=O)c1ccc2ccccc2c1 12974264 YZWWHQNOWLIPIR-JTQLQIEISA-N 229.279 1.950 0 40 BDAB CC(C)C(=O)NC(=S)NNc1ccccc1 14257604 UVWDUYPILHZINH-UHFFFAOYSA-N 237.328 1.660 0 40 BDAB O=C1CCN[C@@H](c2ccccc2Cl)N1 209612905 RAGBAJRVSINDGG-SNVBAGLBSA-N 210.664 1.448 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2CNC[C@@H]21 238172370 PQXYSUUKESSQRK-YUMQZZPRSA-N 248.273 1.460 0 40 BDAB CC[C@@H]1C[S@](=O)[C@@H]2C[C@H](C)CC[C@H]2N1 251933543 ZMZFJYVAVJKLOM-GIBVNIFISA-N 215.362 1.674 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@](C)(N)C1 575631054 NHBOCNKAZVGVPU-KWQFWETISA-N 214.309 1.781 0 40 BDAB CCOc1ccc(CNN2CCN(C)CC2)cc1 19171056 YGGNMYHUVQNDRF-UHFFFAOYSA-N 249.358 1.337 0 40 BDAB CC[C@@H](N)C(=O)N(C)Cc1cccc(F)c1 36871497 BAKZKCUKMHYSSP-LLVKDONJSA-N 224.279 1.521 0 40 BDAB COC(=O)c1ccc(P(C)(C)=O)o1 1887607641 JJWCHRCFNZUHQI-UHFFFAOYSA-N 202.146 1.314 0 40 BDAB C[C@@H](Cn1ncc2ccccc21)C(=O)O 50524660 YQPIEGXNDOSVOM-QMMMGPOBSA-N 204.229 1.757 0 40 BDAB in-vitro Cc1ccc(NC(=S)NN(C)C)cc1 98320 WQLAILLIFBAIHE-UHFFFAOYSA-N 209.318 1.758 0 40 BDAB CNC(=O)Cc1nsc2ccccc12 338970 KTORRAVSDCJWGP-UHFFFAOYSA-N 206.270 1.585 0 40 BDAB COc1ncccc1C(=O)N1CCSCC1 40542246 SAKQFZKJEDBIJP-UHFFFAOYSA-N 238.312 1.279 0 40 BDAB COC(=O)C(C)(C)NC(=O)/C=C/c1ccncc1 40516665 QOUCBMBQFHIMFN-SNAWJCMRSA-N 248.282 1.163 0 40 BDAB CC(=O)Nc1cc(Br)c[nH]c1=O 67936997 DZPXAAPHBCJNCQ-UHFFFAOYSA-N 231.049 1.096 0 40 BDAB Cc1cccc(Nc2cc(N)nc(N)n2)c1 1681655 GIKOZAZQNPUGKO-UHFFFAOYSA-N 215.260 1.693 0 40 BDAB CC[C@@]1(C2CCCCC2)NC(=O)NC1=O 2043217 XWUCHSBACYLCKH-NSHDSACASA-N 210.277 1.555 0 40 BDAB O=S1(=O)Oc2cc3ccccc3cc21 2187168 IVCRWUITKPUDPW-UHFFFAOYSA-N 206.222 1.921 0 40 BDAB CC(=O)Nc1ccc(CN2CCC(N)CC2)cc1 20521627 AXRLGJOCQBMUAP-UHFFFAOYSA-N 247.342 1.568 0 40 BDAB CCOC(=O)CC(C)CC(=O)OCC 2389861 SEWQUYBTRMDUQS-UHFFFAOYSA-N 202.250 1.529 0 40 BDAB COc1ccc([C@@H]2[C@H](CN)CCN2C)cc1 101397625 LDYZMXLDCPUKFZ-WCQYABFASA-N 220.316 1.647 0 40 BDAB CC(=O)CC(=O)N[C@H]1CCC[C@H](C)[C@H]1C 6795690 FNTZQVBJCPBJAH-GDPRMGEGSA-N 211.305 1.906 0 40 BDAB O=C(c1cc(Cl)ccn1)N1CCCC1 32727571 OAQAEXHBHMLOIN-UHFFFAOYSA-N 210.664 1.971 0 40 BDAB CC(C)C[C@@H](N)C(=O)N(C)[C@@H]1CCSC1 37175075 UOHQYWMZEIRKRG-NXEZZACHSA-N 230.377 1.324 0 40 BDAB CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 24583487 ZORABWFRPWYCQK-UHFFFAOYSA-N 206.245 1.453 0 40 BDAB CCC(=O)Nc1ccc(N[C@H](CC)C(N)=O)cc1 71902508 UJHZFCKYHWHKKV-LLVKDONJSA-N 249.314 1.711 0 40 BDAB O=C(OCC[C@@H]1CCCNC1)c1ccncc1 42768308 QYBJNWXZQWOIPU-NSHDSACASA-N 234.299 1.628 0 40 BDAB O=C(NC[C@H]1CO1)[C@H]1C[C@@H]1c1ccccc1 109688895 PDXKWUVLPMSSRR-TUAOUCFPSA-N 217.268 1.305 0 40 BDAB O=C(O)c1ccn(COCC(F)(F)F)n1 12396732 WLZRRVFBRBZUFK-UHFFFAOYSA-N 224.138 1.118 0 40 BDAB in-vitro C[C@@H](NC(=O)c1ccn(C)c(=O)c1)c1ccco1 44605130 WFYCABJNJRNIIG-SECBINFHSA-N 246.266 1.469 0 40 BDAB Cc1cc(C)n(CCNC(=O)C2CCC2)n1 28573899 YMHQAFIRGORMRT-UHFFFAOYSA-N 221.304 1.416 0 40 BDAB Cc1nn(CCO)c(C)c1Oc1ccccc1O 3243448 JXHJAKKUGWPHNV-UHFFFAOYSA-N 248.282 1.990 0 40 BDAB CN(C)C(=O)CCn1cc(Br)cn1 38074864 FTQFHOQJKZCTJK-UHFFFAOYSA-N 246.108 1.124 0 40 BDAB in-vitro C[C@@H]1CCCC[C@@H]1NC(=O)Cn1cccn1 12978363 PRAMGYCELZRWDF-MNOVXSKESA-N 221.304 1.578 0 40 BDAB Cc1nn(-c2ccccc2)nc1C(=O)N(C)C 12921820 DWSPGTPPBGMJSF-UHFFFAOYSA-N 230.271 1.278 0 40 BDAB CCCNC(=O)c1cc(=O)c2ccccc2o1 12978117 GXFQBZRJLZIDIB-UHFFFAOYSA-N 231.251 1.933 0 40 BDAB CC(C)NC(=O)COC(=O)c1ccccc1O 3512564 OAGMIEPYLNEAAW-UHFFFAOYSA-N 237.255 1.074 0 40 BDAB N=C(N)[C@@H]1CN(c2ccccc2)C(=O)N=C1O 63110789 IXWAAVOKADHTFP-QMMMGPOBSA-N 232.243 1.135 0 40 BDAB Cc1cccc(C)c1-n1nnnc1CN(C)C 4017199 GOANPGWQFDDYBX-UHFFFAOYSA-N 231.303 1.341 0 40 BDAB Cc1cccc2c(C(=O)O)cc(=O)n(C)c12 62152290 KLMGAVWXVHCEDB-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB COc1ccc(OC)c([C@@H](C)NCCO)c1 4476040 WBFCXRMFLRGWSD-SECBINFHSA-N 225.288 1.347 0 40 BDAB Cc1ccc(Cn2nnc(C(=O)O)c2C)cc1 14007677 FIXFBBYSBPUJRC-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](CN)C2 306703518 AUKSRRQPPIBRQT-GUBZILKMSA-N 226.320 1.733 0 40 BDAB N[C@H](Cc1c(F)ccc(F)c1F)C(=O)O 5511415 DRQCAEOUDQSPEF-SSDOTTSWSA-N 219.162 1.058 0 40 BDAB Cc1onc(-c2cccnc2)c1C(=O)O 4992686 IXSNIYFVPQDCQJ-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB in-vitro CCn1ccnc(NCc2ncccc2C)c1=O 71344349 AGRBPYCFNYNAFY-UHFFFAOYSA-N 244.298 1.579 0 40 BDAB CC(=O)NCc1ccccc1Cn1cccn1 9366239 UYMROXCYJOYOAJ-UHFFFAOYSA-N 229.283 1.568 0 40 BDAB CCCN(C)C(=O)[C@@H]1CCCCC[C@H]1N 87221949 HTLDGZNTGDVFGG-GHMZBOCLSA-N 212.337 1.762 0 40 BDAB O[C@@H]1CCN(CCOc2ccccc2)C1 61707900 NHJLEQHHJSNQGA-LLVKDONJSA-N 207.273 1.132 0 40 BDAB Cc1cnc(NC(=O)NC(C)(C)CO)s1 75582439 ROUWWHHJDDSIRP-UHFFFAOYSA-N 229.305 1.344 0 40 BDAB Fc1ccc(CN[C@H]2CCCNC2)cc1 95067832 YQBRLJWIIUWSJF-LBPRGKRZSA-N 208.280 1.667 0 40 BDAB Cc1cc(C(=O)NCC(C)(C)C[C@@H](C)O)no1 76086468 QAHLMQLQRGRPKR-MRVPVSSYSA-N 240.303 1.510 0 40 BDAB NC(=O)c1ccc(NC(=O)CCC2CCC2)cn1 95441820 IVKPTONMOAFUGQ-UHFFFAOYSA-N 247.298 1.699 0 40 BDAB COC(=O)c1cccc(N2CCN[C@@H](C)C2)c1 39952495 BTZCQJSKLLSXLC-JTQLQIEISA-N 234.299 1.271 0 40 BDAB Cc1cc(=O)c2cc(CCC(=O)O)ccc2[nH]1 217773720 ASEUOCASELOSHT-UHFFFAOYSA-N 231.251 1.854 0 40 BDAB C[C@@H]([C@@H]1CCNC1)N(C)C(=O)OC(C)(C)C 38589217 HVVIYRKKUMDWRP-VHSXEESVSA-N 228.336 1.851 0 40 BDAB N[C@@H](Cc1cccc(Cl)c1F)C(=O)O 39712892 LSZBXQYJHCORIE-ZETCQYMHSA-N 217.627 1.434 0 40 BDAB COC(=O)[C@@H](C(C)=O)C(=O)c1ccc(C)c(C)c1 36055711 HRNILWJKWPNLSD-LBPRGKRZSA-N 248.278 1.864 0 40 BDAB CCN1CCN(c2ccc(CO)c(C)n2)CC1 72224665 PMEHWKSBYJQVDX-UHFFFAOYSA-N 235.331 1.024 0 40 BDAB c1cc([C@@H]2CCCN(C3CCOCC3)C2)n[nH]1 72381922 WYZYXDBMWZCZAM-LLVKDONJSA-N 235.331 1.768 0 40 BDAB NC(=O)c1cccc(C2CCNCC2)c1 38539358 PGYKSKNYYWZSNQ-UHFFFAOYSA-N 204.273 1.253 0 40 BDAB N[C@H](C(=O)O)c1ccc(-c2ccccc2)nc1 35633145 AAUQEYLFDWUHRR-LBPRGKRZSA-N 228.251 1.833 0 40 BDAB CN(C)CCCn1cnc2cc(C(=O)O)ccc21 36780032 PPKNNHNIKCODGW-UHFFFAOYSA-N 247.298 1.686 0 40 BDAB Cn1cc(-c2noc(-c3ccncc3)n2)cn1 78774332 NXOXAFNXCSCNOM-UHFFFAOYSA-N 227.227 1.532 0 40 BDAB C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O 33364586 RDFVWJDTLMKIGI-QUBYGPBYSA-N 215.249 1.374 0 40 BDAB Cn1cc(CN2CCC[C@H]2c2cnccn2)cn1 72357322 VYIBICFUDMDFQL-ZDUSSCGKSA-N 243.314 1.547 0 40 BDAB COc1cccc(CO[C@@H]2CCNC2)c1 42782993 QJUMOAJTJOCNAT-GFCCVEGCSA-N 207.273 1.574 0 40 BDAB CCC[C@@H](N)CN(C)CCc1ccncc1 48260197 ORCQCUYNGLIOBO-CYBMUJFWSA-N 221.348 1.683 0 40 BDAB CNC[C@H]1CCCN1c1noc(C(C)(C)C)n1 521218299 VXSGLRKUTDXNMQ-SECBINFHSA-N 238.335 1.555 0 40 BDAB CSc1nc(Cl)cc(N2CC[C@@H](O)C2)n1 72411116 QDIGBHPATKBOME-ZCFIWIBFSA-N 245.735 1.423 0 40 BDAB CCOC(=O)C(=O)c1cc(F)c(OC)c(F)c1 43504413 CSLPMYPFTCMFRA-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB CC(C)n1nccc1NC(=O)[C@@H]1CCCCN1 132317003 OWRBVGMMCTXGCW-JTQLQIEISA-N 236.319 1.545 0 40 BDAB Clc1nccc(OC2CCOCC2)n1 40448062 QXDLKLFGVNQFBB-UHFFFAOYSA-N 214.652 1.688 0 40 BDAB Cc1ccnc2cc(Br)nn12 82372927 CUCDFKJMDYZBIB-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB Clc1cc(OC2CCNCC2)ncn1 40434316 HDKOEHDHOLJGAE-UHFFFAOYSA-N 213.668 1.261 0 40 BDAB Cc1ccc(O)c(N2C[C@H](C(=O)O)CC2=O)c1 45953709 DQYGOOVXIWRWEY-MRVPVSSYSA-N 235.239 1.138 0 40 BDAB COCCn1cc([C@@H]2CCCCN2)cn1 225775381 QMKPZQRZHQXWAM-NSHDSACASA-N 209.293 1.344 0 40 BDAB CNC(=O)NC(=O)CSCC(C)(C)C 225640885 XNPLEYOMHWMILY-UHFFFAOYSA-N 218.322 1.221 0 40 BDAB CO[C@@H]1CN(Cc2cncnc2)CC[C@@H]1C 225493566 JDULLGWROWRSSQ-CMPLNLGQSA-N 221.304 1.333 0 40 BDAB COC(=O)[C@@H](C)Oc1nn(C)c2ccc(N)cc12 225771459 UGSJVQHSRXMKBU-SSDOTTSWSA-N 249.270 1.096 0 40 BDAB CCCC(=O)N[C@H](CC(=O)OC)C1CC1 84823463 YUVAFFYVBUXWLR-SECBINFHSA-N 213.277 1.244 0 40 BDAB COCC(=O)N1CCCc2c(F)ccc(F)c21 98020294 KLEWWSRRUZFWKM-UHFFFAOYSA-N 241.237 1.890 0 40 BDAB Nc1cnc(Cl)c(Br)n1 95628522 QWSUKLFAGAGHEO-UHFFFAOYSA-N 208.446 1.475 0 40 BDAB CC(C)(C)[C@@H](O)[C@@](C)(Cl)S(C)(=O)=O 96520348 VKXAVTKAYZNAAB-SVRRBLITSA-N 228.741 1.393 0 40 BDAB C[C@H]1C[C@H](O)CN(C(=O)OC(C)(C)C)C1 141240913 MEYHEQDHYZKZJR-IUCAKERBSA-N 215.293 1.624 0 40 BDAB Cn1nccc1-c1nc(CC2CCNCC2)no1 96511451 BWKFEIYTYQZCNM-UHFFFAOYSA-N 247.302 1.012 0 40 BDAB CCn1ncc2c1[C@@H](COC)CN(CC1CC1)C2 96060164 SYLMFPLZADGJLA-CYBMUJFWSA-N 249.358 1.859 0 40 BDAB CCN(CCN)[C@H]1CCCC[C@H]1N(C)C 242750739 ZYHPYFWBANWSIC-NEPJUHHUSA-N 213.369 1.140 0 40 BDAB CCn1nc(C)cc1NCc1cc(C)nn1C 256054969 YOAJHZJFWPOHLP-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CCOCCCNCc1ccn(CC)n1 256054131 VAUKKENUGLRULH-UHFFFAOYSA-N 211.309 1.419 0 40 BDAB CC(C)n1nccc1CNc1cnn(C)c1 256049719 BCTOIGOXXGVZKD-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB Cc1cc(CN2CCC(CF)CC2)ncn1 295134158 LJFULZIGMPVOHP-UHFFFAOYSA-N 223.295 1.967 0 40 BDAB C[C@@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN1 953046398 HNMZHENGUBZAOB-RKDXNWHRSA-N 214.309 1.604 0 40 BDAB c1csc(-c2cc(N3CCCNCC3)[nH]n2)c1 70460013 MXYHRFUXVSNIJC-UHFFFAOYSA-N 248.355 1.938 0 40 BDAB COC(=O)c1cc(OC)c2nccn2c1 89202584 UWZMZOWOSSUELS-UHFFFAOYSA-N 206.201 1.130 0 40 BDAB Cc1nc2ccc(C[C@H](N)C(=O)O)cc2s1 82331331 YVMIZEGOMZLNGM-QMMMGPOBSA-N 236.296 1.559 0 40 BDAB Cc1cc(C)nc(NC(=O)N2CCC[C@@H](O)C2)c1 95943308 IQKNPQXCLLDOHQ-LLVKDONJSA-N 249.314 1.687 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1CC1=CCCOC1 97139316 QSMDVCGUNQJQRT-AWEZNQCLSA-N 238.375 1.605 0 40 BDAB CC(=O)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1 205703332 BHPFNECDYPJAMG-KWCYVHTRSA-N 246.310 1.717 0 40 BDAB CSc1ccc([C@H]2NC(=O)NC2=O)cc1 4945759 RHYROIXFHZRBBK-MRVPVSSYSA-N 222.269 1.289 0 40 BDAB NC[C@@H](O)c1ccccc1OC(F)(F)F 20216697 FRLYCJVPGMLVEF-SSDOTTSWSA-N 221.178 1.577 0 40 BDAB in-vitro c1cnc(C2CCC3(CC2)OCCO3)nc1 715718973 JKBVBNSUUVJSGD-UHFFFAOYSA-N 220.272 1.877 0 40 BDAB Cc1ccnc(-n2c(N)cc(=O)[nH]c2=S)c1 5579846 CPTALOKZSKFPOT-UHFFFAOYSA-N 234.284 1.181 0 40 BDAB Cc1nnsc1[S@](=O)c1ccccn1 5394174 NMNHZEWJMTXHOP-AWEZNQCLSA-N 225.298 1.408 0 40 BDAB COc1ccc2c(c1)CCC[C@@]2(N)C(=O)O 19487549 DQSOGXBMZXYQOZ-LBPRGKRZSA-N 221.256 1.270 0 40 BDAB biogenic CC[C@H](C)NC(=O)c1cnc(C)nc1C 19936904 ZCBAICQHTYGHMA-ZETCQYMHSA-N 207.277 1.622 0 40 BDAB Cc1ccccc1CN1CCN(CCCN)CC1 19933699 LUWVOBAZKCYNOB-UHFFFAOYSA-N 247.386 1.461 0 40 BDAB CN(C)CCOc1ccc(CCCO)cc1 165478656 JLFUXHYONVDJFN-UHFFFAOYSA-N 223.316 1.552 0 40 BDAB CCCCCc1c(O)n2c(nc1=O)SCC2 103060315 ZUWUMJMCEJMLJK-UHFFFAOYSA-N 240.328 1.787 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1N 21959514 IEHYRVIRCDGOET-GHMZBOCLSA-N 248.326 1.827 0 40 BDAB COc1ccc(OCCNC(=O)C2CC2)cc1 7815822 WNGPRTHTXQPXMT-UHFFFAOYSA-N 235.283 1.600 0 40 BDAB O=C(Cc1cccc(F)c1)N1CCCC1 19934904 PZKLCHKOHRDYLA-UHFFFAOYSA-N 207.248 1.991 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)c2cnn(C)c2C)on1 25001381 YGMRPZZZJMTQOM-QMMMGPOBSA-N 248.286 1.516 0 40 BDAB Cc1noc(C)c1CC(=O)N[C@@H](C)C(C)C 32843745 MXSHECFWBUZSKU-QMMMGPOBSA-N 224.304 1.995 0 40 BDAB CNC(=O)CN1CCc2c(F)ccc(F)c2C1 84501213 LVSJDDSIGNECAR-UHFFFAOYSA-N 240.253 1.069 0 40 BDAB Cn1c(N2CCSCC2)nc2cccnc21 1565522070 PSRVUHVXBLNAKS-UHFFFAOYSA-N 234.328 1.522 0 40 BDAB CC(=O)Nc1nc(CC(=O)NC(C)C)cs1 9659403 KGQOSWNGANKNED-UHFFFAOYSA-N 241.316 1.169 0 40 BDAB COC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1CC1 2055719476 NVKQGMHTQYKRQJ-SRVKXCTJSA-N 239.315 1.049 0 40 BDAB O=C(O)c1cc(=O)c2ccccc2s1 336693 AIDUVDSNSWBMJT-UHFFFAOYSA-N 206.222 1.960 0 40 BDAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(C)C 36686617 NBQAEOUDASMJHM-LDYMZIIASA-N 221.256 1.303 0 40 BDAB O=C(O)Cn1cc(Cl)c(C2CC2)n1 2538712 DXZNQHPGPYKZEE-UHFFFAOYSA-N 200.625 1.499 0 40 BDAB CNC(=O)COC(=O)c1ccc(C)c(C)c1 7605686 OIAVWOCBZVXJMV-UHFFFAOYSA-N 221.256 1.206 0 40 BDAB C[C@H]1CCCN1CC(=O)Nc1ncccc1O 71916781 UPZOBOGZEGCHSN-VIFPVBQESA-N 235.287 1.210 0 40 BDAB CN(C(=O)CSC(N)=O)c1ccccc1 1729551 HZLUJDHXCHNQOC-UHFFFAOYSA-N 224.285 1.461 0 40 BDAB Nc1nc(F)cc(OCC(F)(F)F)n1 2565691 MPNAWRJSBDBAJQ-UHFFFAOYSA-N 211.118 1.139 0 40 BDAB Cc1nc(NN)cc(-c2ccncc2)n1 51353982 RJBBALILVGBANV-UHFFFAOYSA-N 201.233 1.133 0 40 BDAB CN(C)CCCNC(=O)c1cc2ccccc2[nH]1 4723166 HZBUKVRVXZPKIU-UHFFFAOYSA-N 245.326 1.849 0 40 BDAB CC(=O)N(C)CCCC(=O)c1cccnc1 6562820 LGXASLBSENSKLF-UHFFFAOYSA-N 220.272 1.523 0 40 BDAB in-vitro Cc1cc(NC(=O)c2csnn2)no1 20894206 VPYGHFPCBXWGJG-UHFFFAOYSA-N 210.218 1.087 0 40 BDAB Cc1ccc(NC(=O)c2ccc(C)[nH]c2=O)nc1 71942626 SSQLCUQCSYRWAM-UHFFFAOYSA-N 243.266 1.639 0 40 BDAB COC(=O)Nc1nc2ccccc2c(=O)[nH]1 8652459 GJYUSVQLZUWFLI-UHFFFAOYSA-N 219.200 1.101 0 40 BDAB CC(C)(C(=O)O)N1CCN(c2ccccc2)CC1 8702868 UFSJQMTWAGFDDL-UHFFFAOYSA-N 248.326 1.672 0 40 BDAB CCONC(=O)[C@@H]1COc2ccccc2C1 32848371 JQYREULBMZYLJN-JTQLQIEISA-N 221.256 1.305 0 40 BDAB CCCN1CCN(CC[C@H]2CCCNC2)CC1 51918825 JXZNNISLWDGZRL-CQSZACIVSA-N 239.407 1.404 0 40 BDAB c1c[nH]c(-c2ccc3c(c2)OCCO3)n1 41210991 ZLVPAOHLUSFCFS-UHFFFAOYSA-N 202.213 1.848 0 40 BDAB Cc1ccc(-n2nc(C)c(C(=O)O)n2)cc1C 9280266 WMRHECQEIJFPNS-UHFFFAOYSA-N 231.255 1.891 0 40 BDAB CN(Cc1ccco1)C(=O)c1ccncc1 33028169 PYALEZGEMGOOBN-UHFFFAOYSA-N 216.240 1.947 0 40 BDAB C[C@@H](NC(=O)[C@@H](C)Oc1ccccc1)C(=O)O 33434473 PVNYUBVYNXAWMN-RKDXNWHRSA-N 237.255 1.043 0 40 BDAB CC(=O)N[C@]12CC[C@@](C)(C(=O)C1)C2(C)C 103707880 CSFATJKXDPFPRR-NWDGAFQWSA-N 209.289 1.660 0 40 BDAB C[C@@H](NC[C@@]1(O)CCOC1)c1ccccc1F 90849592 LLKLBGRSHBVWNT-MFKMUULPSA-N 239.290 1.628 0 40 BDAB O=C(NC1CCCC1)c1ccc(Cl)nn1 37485506 MMAOPDSEZHSUDP-UHFFFAOYSA-N 225.679 1.802 0 40 BDAB in-vitro COCCOCC(=O)N[C@H](C)c1ccccc1 47220099 SDNODTYXVBFPGR-LLVKDONJSA-N 237.299 1.527 0 40 BDAB COC(=O)c1cc(-c2ccccc2)ncn1 117587073 RIHBEWGMRKBAOH-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB N/C(N=O)=C1/C=CC(C(F)(F)F)=CN1 100316972 ABSAYRUPVBWCJA-AATRIKPKSA-N 205.139 1.486 0 40 BDAB CCS(=O)(=O)Nc1cccc(N)c1C 20157053 OVWKWSLFVZAPEZ-UHFFFAOYSA-N 214.290 1.339 0 40 BDAB Cn1ncc2c(NCC[C@@H]3CCCO3)ncnc21 24202914 FBKHLDRXQZBRJE-VIFPVBQESA-N 247.302 1.344 0 40 BDAB O=C(O)c1ccccc1-c1cnccn1 69048729 MHDZTGOJSAJOMZ-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CC[C@H]1CCCCN1c1ccc2nnnn2n1 24777620 GAOFGHAUXVIIHL-VIFPVBQESA-N 232.291 1.288 0 40 BDAB COc1ccc(Nc2ncccc2C(N)=O)cc1 25046904 FXMZNFCWOVAPHA-UHFFFAOYSA-N 243.266 1.933 0 40 BDAB CC(C)C(=O)Nc1ccc(N2CCOCC2)cn1 12538063 RSULDINDFVOPBA-UHFFFAOYSA-N 249.314 1.513 0 40 BDAB CCCCCCNC(=O)c1nccnc1N 25343545 DEYAFKZHZXACMD-UHFFFAOYSA-N 222.292 1.369 0 40 BDAB COc1ccc(C2CCN(CC(=O)O)CC2)cc1 57537601 BZUQHIRHXMMMOV-UHFFFAOYSA-N 249.310 1.959 0 40 BDAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)N(C)C 408706325 AVIABCZVADWZKB-GFCCVEGCSA-N 237.299 1.941 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(O)nn2)[C@@H]1C 48311449 QLAKIFDPCQIBOI-OPRDCNLKSA-N 249.314 1.737 0 40 BDAB Cc1ccc(C)c(CN(C)CC(=O)N(C)C)c1 48345388 BYIXPEZTQCVCGI-UHFFFAOYSA-N 234.343 1.823 0 40 BDAB O=C1C[C@H](C(=O)NC2CC2)c2ccc(F)cc2N1 12903789 DPSAMVFNXZZKCU-JTQLQIEISA-N 248.257 1.530 0 40 BDAB COc1ccc(NC(=O)N[C@@H](C)CO)cc1 12977975 BVEVHHMIWHBZTK-QMMMGPOBSA-N 224.260 1.198 0 40 BDAB COc1cccc(NC(=O)N2CCN(C)CC2)c1 13048331 JSLFUGSFKCOBMD-UHFFFAOYSA-N 249.314 1.475 0 40 BDAB COC(=O)[C@H]1CC(=O)c2ccccc2C1 38339056 DEWCTUGXGSZFBC-SECBINFHSA-N 204.225 1.605 0 40 BDAB NC(=O)NC[C@H]1CCCCN1Cc1ccccc1 39947513 YSRDPYAWPHYLON-CYBMUJFWSA-N 247.342 1.709 0 40 BDAB in-vitro CCn1nccc1C(=O)N1C[C@H](C)O[C@H](C)C1 17836069 XOYNLJKYXNFFHK-AOOOYVTPSA-N 237.303 1.152 0 40 BDAB C[C@H]1CN(C(=O)CC(F)(F)F)CCCO1 171263844 ZBOQWCHCCZVSTD-ZETCQYMHSA-N 225.210 1.576 0 40 BDAB CC[C@H](C)NC(=O)COc1ccccc1OC 5468539 BLBGLBVZRXEXIK-JTQLQIEISA-N 237.299 1.989 0 40 BDAB CN(C)CCNC(=O)CCc1ccccc1 8952189 VEVNIWBGQJFGND-UHFFFAOYSA-N 220.316 1.297 0 40 BDAB CCOC(=O)c1[nH]cc(Br)c1N 90464047 PIOAIBWVLBVIMJ-UHFFFAOYSA-N 233.065 1.536 0 40 BDAB Fc1cc(Br)ccc1-n1cnnn1 19440836 STLVTUYTSUKTSC-UHFFFAOYSA-N 243.039 1.564 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCNC2)cc1 19408342 NPTOUQLGBCRBEK-LLVKDONJSA-N 218.300 1.933 0 40 BDAB O=C(Nc1ccccn1)[C@@H]1CCCNC1 19412434 NWJQAESAOMBALN-SECBINFHSA-N 205.261 1.020 0 40 BDAB in-vitro NCC(=O)Nc1cccc2c1CCCC2 19514749 UYXPAJJWOHLGFE-UHFFFAOYSA-N 204.273 1.463 0 40 BDAB CCc1ccc(S(C)(=O)=O)cc1C(=O)O 83825309 IQYUYUBXOSBGDU-UHFFFAOYSA-N 228.269 1.351 0 40 BDAB in-vitro CC(C)=CCN[C@@H]1CCCC[C@H]1C(N)=O 97103591 UXRQKNMFCSEDHW-GHMZBOCLSA-N 210.321 1.586 0 40 BDAB CS[C@H]1CCN(C2CCOCC2)C1=O 98016322 ZMAMFMPELSRANW-VIFPVBQESA-N 215.318 1.129 0 40 BDAB OC[C@@H](Cc1ccccc1)NCc1ccncc1 63218130 URPUXCNRUFAOLZ-OAHLLOKOSA-N 242.322 1.775 0 40 BDAB Cc1ccccc1[C@](C)(C(=O)O)N1CCOCC1 37358985 GPBKRWGIRYSTNR-CQSZACIVSA-N 249.310 1.627 0 40 BDAB F[C@H]1CN[C@@H](c2nc(-c3ccccn3)no2)C1 409422346 CSWASVXBCXASAA-VXNVDRBHSA-N 234.234 1.504 0 40 BDAB COC(=O)C1=CNC(=O)C[C@@H]1c1ccccc1 3846696 GGOMXHUWAJAFMT-SNVBAGLBSA-N 231.251 1.347 0 40 BDAB biogenic COc1cccc(-c2nn(C)c(N)c2C(=O)O)c1 213617260 LLEXYHUXMBFCFZ-UHFFFAOYSA-N 247.254 1.376 0 40 BDAB O=C(O)[C@@H]1CCc2cnn(-c3ccccc3)c21 213751586 HRNQUBULBQDVMT-LLVKDONJSA-N 228.251 1.987 0 40 BDAB COC(=O)[C@H](C)CNCc1ccccc1OC 35133619 GZDXTCZEQXKDHF-SNVBAGLBSA-N 237.299 1.594 0 40 BDAB COC(C)(C)CNC(=O)Cc1cc(C)on1 72500116 AEOCEWBQPQOMKC-UHFFFAOYSA-N 226.276 1.067 0 40 BDAB COC(=O)c1cc(-c2ccccn2)n(C)n1 61092694 BTKLFEASRJUEGW-UHFFFAOYSA-N 217.228 1.269 0 40 BDAB CCN(CC)c1ccncc1S(=O)(=O)O 72210679 UUIGJSUDHQDPBN-UHFFFAOYSA-N 230.289 1.175 0 40 BDAB CCN(CC)c1ncc(C(=O)O)cc1C 72221126 SPDPGGBAPJWTJZ-UHFFFAOYSA-N 208.261 1.934 0 40 BDAB CON(C)C(=O)CSc1ccncc1 47219210 WKICHOYNVPDWLB-UHFFFAOYSA-N 212.274 1.194 0 40 BDAB COCCCN(C)C(=O)Nc1cnccc1C 89276991 KSQBEQYRCSBIQR-UHFFFAOYSA-N 237.303 1.890 0 40 BDAB Nc1ccc(OC(F)F)c([C@@H](N)CC(=O)O)c1 85397010 AWXOWYBMWRGBJO-ZETCQYMHSA-N 246.213 1.345 0 40 BDAB COC(=O)C1=NO[C@H](c2ccc(C)cc2)C1 89632147 SJQBGVQECXABFS-NSHDSACASA-N 219.240 1.985 0 40 BDAB Nc1c(F)ccc2nc(C(=O)O)ccc12 85399876 JCQDJFHCVOSGEE-UHFFFAOYSA-N 206.176 1.654 0 40 BDAB CCOC(=O)[C@@H](N)Cc1cn(C)c2ccccc12 44339888 VPDDSBCKUAFOIS-LBPRGKRZSA-N 246.310 1.611 0 40 BDAB COC(=O)[C@H]1CC[C@@H]2C[C@@H]3CCCN2[C@@H]31 225802014 XCZNCHLNGSTIBT-VLEAKVRGSA-N 209.289 1.422 0 40 BDAB CC(C)C1=NN[C@H]2CC(C)(C)CC(=O)[C@@H]12 228977815 VCUUCFRNSGKJPZ-WPRPVWTQSA-N 208.305 1.976 0 40 BDAB COC(=O)[C@H](N)Cc1ccc(F)c(Cl)c1 84035147 OFESLNILUFWJAE-SECBINFHSA-N 231.654 1.522 0 40 BDAB CC(C)(C)OC(=O)Cn1[nH]c(=O)c2ccccc21 199830474 WKNXOYRJEMQQCF-UHFFFAOYSA-N 248.282 1.671 0 40 BDAB c1coc(CN2CCN[C@H]3CCC[C@@H]32)c1 225715155 MTDIBQMZBJQULT-RYUDHWBXSA-N 206.289 1.606 0 40 BDAB C[C@H](N[C@@H]1CCCSC1)[C@H]1CN(C)CCO1 97371048 KNWZWXIIIKKQEL-QJPTWQEYSA-N 244.404 1.191 0 40 BDAB Cc1nc2c(c(-n3cnc(C(=O)O)c3)n1)CCC2 96517357 RNMXSUAWLFPUAG-UHFFFAOYSA-N 244.254 1.158 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@@H]1CCCNC1 96523672 RYKCPIYCAVLYOD-GFCCVEGCSA-N 236.363 1.160 0 40 BDAB C[C@@]1(c2ccccc2)OCCO[C@H]1C(=O)O 96509486 ULBIDKSLVCYASV-JQWIXIFHSA-N 222.240 1.402 0 40 BDAB CN(C)C(=O)c1ccc(=O)n(-c2ccccc2)c1 96192072 AHAUAYXMPVNTAE-UHFFFAOYSA-N 242.278 1.539 0 40 BDAB CC(C)n1nc(Cn2cccn2)c2c1CNC2 96259184 LWSGKAPRKQAAAT-UHFFFAOYSA-N 231.303 1.312 0 40 BDAB COc1ccccc1S(=O)(=O)C(F)F 604221639 MUJPPOQZSDAATP-UHFFFAOYSA-N 222.212 1.692 0 40 BDAB CC(C)N1CCO[C@H](c2n[nH]c3ncccc23)C1 257305541 SQMINALOBJWDFV-NSHDSACASA-N 246.314 1.740 0 40 BDAB CN1CC[C@H](Cc2ccnc(-c3cc[nH]n3)c2)C1 257276935 NVTLEYODTSBSPM-GFCCVEGCSA-N 242.326 1.966 0 40 BDAB Cc1cc(CNc2nn(C)cc2C)n(C)n1 256053158 QGULFMHIIWPEPJ-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB COC(=O)c1csc(C23CC(N)(C2)C3)n1 258818586 CFYFWXYCDAFFJS-UHFFFAOYSA-N 224.285 1.063 0 40 BDAB Nc1cc(CO)nn1Cc1ccccc1 265540637 KUARQZSUGAHDFZ-UHFFFAOYSA-N 203.245 1.006 0 40 BDAB COC(=O)C[C@H]1COc2cc(F)ccc21 260989168 YOSZRAOBJPZONH-ZETCQYMHSA-N 210.204 1.865 0 40 BDAB CCc1ccc([C@@H]2CNC[C@@H]2CO)cc1 397000904 MWKRFEBDXWBWTE-OLZOCXBDSA-N 205.301 1.544 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2CO 575440793 FZSNTGVWRIIJNL-GUBZILKMSA-N 227.304 1.624 0 40 BDAB COC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2 583929835 WLQWPNNYEUMCNA-KLHWPWHYSA-N 210.273 1.755 0 40 BDAB O=Cc1cc2c(cc1OC(F)F)OCO2 42875516 CAPIEPIEIICTKG-UHFFFAOYSA-N 216.139 1.829 0 40 BDAB in-vitro CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H]1C)C(=O)OC 69322857 GCUPWZOCRWJRMR-QEYWKRMJSA-N 227.304 1.346 0 40 BDAB C[C@H]1CCN(C(=O)CCCCN(C)C)C1 65516540 DCXPJMYXEXKVNJ-NSHDSACASA-N 212.337 1.587 0 40 BDAB COC(=O)C1(CN[C@@H]2CCOC2)CCCCC1 97373162 CNPFYCPWEZANNQ-LLVKDONJSA-N 241.331 1.488 0 40 BDAB CC(C)(C)OC(=O)[C@H]1CCC(=O)CO1 222404610 MJQBAHSZHJTIBL-MRVPVSSYSA-N 200.234 1.076 0 40 BDAB CCCc1nnc2n1N=C(C)[C@H](C(=O)O)S2 9280298 IHVOPRZAGKZQMD-SSDOTTSWSA-N 240.288 1.014 0 40 BDAB CN(Cc1cccc(F)c1)[C@H]1CC[C@@H]1O 585298182 RFOKHOOEAMMTKD-RYUDHWBXSA-N 209.264 1.781 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C(=O)O)[C@@H]2C1 258252422 MPPZAZVZDNQLNZ-XHNCKOQMSA-N 241.287 1.574 0 40 BDAB CCC(=O)N1[C](c2ccccc2)COC1=O 1560407430 AZVFJGFNUKLUHB-UHFFFAOYSA-N 218.232 1.955 0 40 BDAB CO[C@@H](CCSC)CNC(=O)C1CCC1 1850043521 NXEVAUHHJQWZNS-JTQLQIEISA-N 231.361 1.671 0 40 BDAB CSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C 13284934 YDGHQFFQQUAJHB-UHFFFAOYSA-N 242.329 1.051 0 40 BDAB COC(=O)[C@H]1CCCC2(C1)OCCO2 5824268 DYHGYAOSFBZYRW-QMMMGPOBSA-N 200.234 1.093 0 40 BDAB O=C(O)c1cc(F)ccc1NC(=O)C1CC1 19470910 GXYAHTGTVLSWEM-UHFFFAOYSA-N 223.203 1.872 0 40 BDAB CN1CC[C@H](c2[nH]ncc2-c2ccnc(N)c2)C1 205677841 KVXWJNJPCRJQMX-JTQLQIEISA-N 243.314 1.473 0 40 BDAB Cn1cc(/C=C/C(=O)O)c2nccnc21 1743147 FAGGMKVQLVEUSB-NSCUHMNNSA-N 203.201 1.066 0 40 BDAB O=C(O)CCCNCc1ccc(F)cc1 21953305 KHNSPPSEEZPHAD-UHFFFAOYSA-N 211.236 1.780 0 40 BDAB in-vitro C[C@@H]1C[C@@H](C)CN(Cn2ncn(C)c2=S)C1 3258231 FATKEDMXBKALTO-NXEZZACHSA-N 240.376 1.886 0 40 BDAB Cc1ccc(-n2cc[nH]c(=O)c2=O)c(C)c1 21729605 XFJDCIMXXBNENO-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB CC(C)NC(=O)c1ccc(Cn2cccn2)o1 28224872 ZDARAZTXMAUMGL-UHFFFAOYSA-N 233.271 1.663 0 40 BDAB Nc1cc(-c2cccc(-n3cncn3)c2)[nH]n1 258411376 LEGCZCGHMVKPQC-UHFFFAOYSA-N 226.243 1.240 0 40 BDAB C[C@@H](N)C(C)(C)CNC(=O)OC(C)(C)C 258996497 WKHKKUCVQXHKAW-MRVPVSSYSA-N 216.325 1.885 0 40 BDAB CN1CCN(C[C@H]2COc3ccccc3O2)CC1 19590008 GOYMLYFAPDSEEC-LBPRGKRZSA-N 248.326 1.074 0 40 BDAB biogenic CC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1 186737 FQPOIQSYWSMMRP-PELKAZGASA-N 221.256 1.351 0 40 BDAB CC[C@H]1CN(C(=O)c2scnc2C)CCO1 40533853 OIDJZFDHFYGOLL-VIFPVBQESA-N 240.328 1.703 0 40 BDAB O=Cc1ccnc2ccc(C(=O)O)cc12 1526831 CBSYIFOEXPHDPM-UHFFFAOYSA-N 201.181 1.746 0 40 BDAB CCOCCOC(=O)OCCOCC 1866975 BLWNPYNZLCQESL-UHFFFAOYSA-N 206.238 1.213 0 40 BDAB CC(=O)N[C@@H](C(=O)O)[C@@H]1CCc2ccccc21 2510613 AJAXXAJNHSPYNT-VXGBXAGGSA-N 233.267 1.306 0 40 BDAB COC(=O)COc1ccc(CC(C)=O)cc1 2585996 KJJNJVDJDVXQTI-UHFFFAOYSA-N 222.240 1.370 0 40 BDAB O=C(Nc1cnsn1)N1CCCCC1 4751385 JXBGJUOHQBTQQE-UHFFFAOYSA-N 212.278 1.556 0 40 BDAB Nc1nc(Nc2ccccc2)[nH]c(=S)n1 6896715 SIBHMZYBULMCRB-UHFFFAOYSA-N 219.273 1.860 0 40 BDAB C[C@H](O)C[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1 104646369 IVOODSRSVJPWLY-XSPKLOCKSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro CCc1n[nH]c(=O)c2cc3oc(C)cc3n12 8828504 FLYSNVJFNYFAHB-UHFFFAOYSA-N 217.228 1.640 0 40 BDAB CC(C)c1ccc2c(c1)S(=O)(=O)N=C(O)N2 41283562 DPPDJHBKILYTCI-UHFFFAOYSA-N 240.284 1.838 0 40 BDAB C[C@@H]1CNCCN1C(=O)/C=C/c1ccccc1 54370065 KYHWGZIOFZRZHA-ABZNLYFFSA-N 230.311 1.520 0 40 BDAB O=C(CO)N[C@H]1CCCc2ccccc21 21952942 BBTOVZWCAMQWRJ-NSHDSACASA-N 205.257 1.173 0 40 BDAB in-vitro COCCN(C)CCOc1ccc(OC)cc1 53400536 YMUJCIAZUNINGR-UHFFFAOYSA-N 239.315 1.652 0 40 BDAB CCN1CCN(c2cncc(Cl)n2)CC1 42256412 LGJTTWBZECQVPK-UHFFFAOYSA-N 226.711 1.272 0 40 BDAB CC(=O)Oc1cc(C)cc(C)c1C(=O)O 57339560 KWDXNFHTBKYINL-UHFFFAOYSA-N 208.213 1.927 0 40 BDAB COC[C@@H]1CNCc2cn(CC3CCCC3)nc21 107492387 SJZVCVDONMXWEM-ZDUSSCGKSA-N 249.358 1.907 0 40 BDAB Cc1cc(NC[C@H]2CCCO2)nc(C)n1 37498405 WMVPBOJXHWTWRF-SNVBAGLBSA-N 207.277 1.684 0 40 BDAB NC(=O)c1cc(-c2ccccc2)nnc1Cl 25965569 VQIXQCYIFKCROQ-UHFFFAOYSA-N 233.658 1.896 0 40 BDAB in-vitro COCCOc1ccc(-c2nnc(N)o2)cc1 43830193 JIDCGTCSCVCSCJ-UHFFFAOYSA-N 235.243 1.344 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H](C)C(N)=O)C1(C)C 26082933 STGNJNAARLKGGD-AEJSXWLSSA-N 239.315 1.642 0 40 BDAB CCOC(=O)C(=O)C[C@H]1OCCc2ccccc21 57218403 STIICXZMUZFNQB-CYBMUJFWSA-N 248.278 1.823 0 40 BDAB COc1ccc(-c2cccc(N)c2)nn1 26420626 CKPJXUJPIKUSDK-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB NC(=O)CCCSc1nc2ccccc2[nH]1 12508036 NJSGOXGECPJNCR-UHFFFAOYSA-N 235.312 1.921 0 40 BDAB COCCNC(=O)c1cc(C)ccc1OC 28650795 SKONYUCPUQTWBX-UHFFFAOYSA-N 223.272 1.380 0 40 BDAB CSCC(=O)N1CCC[C@H]1[C@H]1CCCN1C 69877479 AXZMEPUJJQFTQK-MNOVXSKESA-N 242.388 1.435 0 40 BDAB COc1ccc([C@@H]2C[C@@]2(CN)CO)cc1OC 62713400 AWXFMNQIYDUJFS-GXFFZTMASA-N 237.299 1.129 0 40 BDAB CN(C)S(=O)(=O)Nc1c(F)cccc1F 4106426 BTPGOFHXVHPIQL-UHFFFAOYSA-N 236.243 1.183 0 40 BDAB Cc1cc(COc2ccccc2C(N)=O)no1 8852867 YKYTWNCFPXEGFB-UHFFFAOYSA-N 232.239 1.661 0 40 BDAB CC(C)CSCCN1C(=O)NC(C)(C)C1=O 65608952 KJHBCTYPYWJVIG-UHFFFAOYSA-N 244.360 1.706 0 40 BDAB CCCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 4628320 MTOZLYBOVULJLR-MNOVXSKESA-N 239.315 1.960 0 40 BDAB CCCc1nnc(NC(=O)CCOCC)s1 4815752 BGYHOCNLKXTMHL-UHFFFAOYSA-N 243.332 1.856 0 40 BDAB COC(=O)COc1ccc(C(C)=O)cc1OC 19472004 SWIPLDKGBDZMBH-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB O=C1CCC2(CC1)OC(=O)c1ccncc12 21303701 CGUGGUAXPLHFAX-UHFFFAOYSA-N 217.224 1.590 0 40 BDAB NC(=O)c1ccc(NC(=O)C2CC2)c(F)c1 80919770 ICFNNDIYONHJSB-UHFFFAOYSA-N 222.219 1.273 0 40 BDAB CC[C@H](COC)NC(=O)Nc1cc(C)ccn1 96010657 RQQANULKKKQQEE-SNVBAGLBSA-N 237.303 1.937 0 40 BDAB COc1ccccc1NC(=O)CNCC(C)C 8188043 DZEWEDNOVFSOSD-UHFFFAOYSA-N 236.315 1.879 0 40 BDAB CNC[C@@H](c1cccs1)N1CCOCC1 19862074 ADXIUXWVYBRUIW-JTQLQIEISA-N 226.345 1.341 0 40 BDAB in-vitro CC(C)(C)[C@@H](O)CNc1cncc(Cl)n1 71900431 UMIBDYKJZZRAHD-ZETCQYMHSA-N 229.711 1.949 0 40 BDAB C[C@H](CC(N)=O)NC(=O)Nc1ccccc1 72296352 VVUHZVZSARALEA-MRVPVSSYSA-N 221.260 1.072 0 40 BDAB CC(C)N1CC[C@@H](N[C@@H](C)[C@@H]2CCCO2)C1=O 97108831 TWMZDGFVNIJUDQ-TUAOUCFPSA-N 240.347 1.153 0 40 BDAB CNC(=O)c1cc(O)ccc1C(F)(F)F 95712206 BOWYZGPXTAQZIG-UHFFFAOYSA-N 219.162 1.771 0 40 BDAB Cc1cc(C(=O)Nc2ncccn2)c(C)o1 21211020 VLBMTXUZPLPVMR-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB CCc1ncnc(NC[C@H]2CCC[C@H]2O)c1F 89280128 MEQYGDURGWSXPQ-PSASIEDQSA-N 239.294 1.751 0 40 BDAB CCOC(=O)c1[nH]nc2ccc(N)cc12 41046565 JKJIVTRCPQYSDH-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB in-vitro Cc1ccnn1CC(=O)N1CCC[C@H](C)C1 28576414 QHZWUAUNTJDZEZ-JTQLQIEISA-N 221.304 1.450 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(OC)c(N)c1 20155892 VCZZTZGSOPMXPC-MRVPVSSYSA-N 222.288 1.806 0 40 BDAB O=C1N[C@H]2CCCCN2Cc2sccc21 24527455 RBGJSZRYEYJGFI-SNVBAGLBSA-N 222.313 1.804 0 40 BDAB O=c1[nH]c2ccc(NCc3ccncc3)cc2[nH]1 20094793 JPTUPUSXDRPNAO-UHFFFAOYSA-N 240.266 1.863 0 40 BDAB O=C(N[C@@H]1CCCCNC1=O)c1ccccc1 153524 NQLUCFFZHYMBHT-LLVKDONJSA-N 232.283 1.085 0 40 BDAB biogenic COC(=O)c1cc(=O)[nH]n1Cc1ccccc1 39190340 UFYYVUADSYAISN-UHFFFAOYSA-N 232.239 1.011 0 40 BDAB in-vitro CCOC(=O)C[C@@](C)(CC)N1CCOCC1 70823423 IUIDCNTZSRUDFW-GFCCVEGCSA-N 229.320 1.441 0 40 BDAB CCOC(=O)C[C@H](NC)c1ccccc1 38917066 DBMDBUGTXCKNCV-NSHDSACASA-N 207.273 1.900 0 40 BDAB COC(=O)c1ccccc1C[C@@H]1CCNC1 35571910 QOBVPZFMKRXGCV-JTQLQIEISA-N 219.284 1.625 0 40 BDAB Nc1ccccc1C[C@H]1CNC(=O)OC1 218684434 LGFSJOHVWQQXLX-QMMMGPOBSA-N 206.245 1.167 0 40 BDAB CN[C@H](C(=O)O)c1ccc(OC(F)(F)F)cc1 37180995 WZDHNDNMEFXLEE-QMMMGPOBSA-N 249.188 1.930 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCC(C)C 25596025 XDNNJDPVLKPASL-UHFFFAOYSA-N 209.293 1.423 0 40 BDAB CCc1nccn1-c1cncc([C@H]2CCCN2)n1 72344154 WCXJHQBSUIPWCO-SNVBAGLBSA-N 243.314 1.649 0 40 BDAB CCn1ncc(Br)c1CC(=O)O 72209641 GOZVKTMJLSYISN-UHFFFAOYSA-N 233.065 1.293 0 40 BDAB Cc1cc(CN2CCOCC2)c(C)n1C 226033118 NKMFBPHCBSWIPO-UHFFFAOYSA-N 208.305 1.474 0 40 BDAB COc1cc([C@@H](N)C(=O)O)cc(Cl)c1O 199809794 ONYBTQBQSIQYOF-SSDOTTSWSA-N 231.635 1.139 0 40 BDAB CC(C)=C[C@H](C)OC(=O)c1cnn(C)c1 195577072 ORHHHVHEYQZGME-VIFPVBQESA-N 208.261 1.932 0 40 BDAB COc1ccc(C(=O)O[C@@H]2CCNC2)cc1 42768913 AYIZNLJNEQYFNO-LLVKDONJSA-N 221.256 1.214 0 40 BDAB CCc1nc(C(=O)N2C[C@H]3CCC[C@H]3C2)c[nH]1 89279832 BCNLJPUECBRNGM-AOOOYVTPSA-N 233.315 1.844 0 40 BDAB O=C(O)c1csc(Nc2ccccn2)n1 61957858 BPCKVRSSTCYOCV-UHFFFAOYSA-N 221.241 1.980 0 40 BDAB in-vitro O=C(NCCC1CC1)c1ccc(Cl)nn1 83894221 ZNOCYNRWXAYNOU-UHFFFAOYSA-N 225.679 1.660 0 40 BDAB CCOCCCNc1nn(CC)cc1N 95836779 SRJAKQJLGUWITI-UHFFFAOYSA-N 212.297 1.324 0 40 BDAB O=C(O)Cc1cn(CC2CCCCC2)nn1 231078820 GMIGXSFBAZHRAC-UHFFFAOYSA-N 223.276 1.486 0 40 BDAB CCn1c2c(ccc1=O)[C@H](N)CC(C)(C)C2 96509751 NWTOKACAEVFTAQ-SNVBAGLBSA-N 220.316 1.840 0 40 BDAB CC(C)=C[C@H]1[C@@H](C(=O)N2CC(O)C2)C1(C)C 95412731 VMMWCHGSOHGKLR-QWRGUYRKSA-N 223.316 1.428 0 40 BDAB O=C1c2cc(F)ccc2CN1C1CCNCC1 98214141 BOGBEHQXBBNZEQ-UHFFFAOYSA-N 234.274 1.534 0 40 BDAB CCOC(=O)[C@H](C)n1ncnc1Cl 238855840 SXUHAKMROQHWGZ-YFKPBYRVSA-N 203.629 1.056 0 40 BDAB COc1ccccc1CC(=O)NCC[C@H](C)N 63170318 DSVPCHRHAGOBDY-JTQLQIEISA-N 236.315 1.091 0 40 BDAB O=C(O)CCCc1ccc(Cl)nn1 82382394 BVHBRRPQJVOPAJ-UHFFFAOYSA-N 200.625 1.537 0 40 BDAB COC(=O)c1cc(-c2ccc(O)c(OC)c2)on1 83152970 ZYVQLWCGVBGNBG-UHFFFAOYSA-N 249.222 1.842 0 40 BDAB N[C@]12C[C@@H]1CN(C(=O)NC1CCCCC1)C2 107746513 LDRYVWPNCNQXTA-SKDRFNHKSA-N 223.320 1.062 0 40 BDAB O=C(NCCCO)c1c(F)cccc1F 5749338 YQNSEBCRIUUJND-UHFFFAOYSA-N 215.199 1.077 0 40 BDAB CCCCOC(=O)Cn1c(=O)[nH]c2ccccc21 5707663 GHIIMJXDMXJHDW-UHFFFAOYSA-N 248.282 1.673 0 40 BDAB O=C(NC1=NCCS1)[C@@H]1C[C@@H]2CC[C@@H]1C2 150338657 HTYLXNMMALQHHI-IWSPIJDZSA-N 224.329 1.642 0 40 BDAB COc1ccc(C(=O)O)cc1NC(N)=S 164862093 OBGKCJXRLSIEGG-UHFFFAOYSA-N 226.257 1.049 0 40 BDAB Cn1c(=O)c(/C=C\C(N)=O)cc2ccccc21 208812383 RYJNWQBCQXJZBF-SREVYHEPSA-N 228.251 1.037 0 40 BDAB CCC[C@@H](N)C(=O)N(C)Cc1ccccc1F 37507257 OCZWNGUMMBGIJR-GFCCVEGCSA-N 238.306 1.912 0 40 BDAB in-vitro COC(=O)N(C)CC(=O)N(C)c1ccccc1 40089918 NXQRAKOFHPCHNA-UHFFFAOYSA-N 236.271 1.348 0 40 BDAB Cc1ccc(=O)n(CC2CCN(C(C)C)CC2)n1 585502702 ILBULIXMPDQTIS-UHFFFAOYSA-N 249.358 1.672 0 40 BDAB CN(C)[C@@H]1CCC[C@@H]1Oc1ncc(F)cn1 585650585 BTLFVSFMTRPWRV-ZJUUUORDSA-N 225.267 1.477 0 40 BDAB CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C 119492 QCHFTSOMWOSFHM-PSASIEDQSA-N 208.261 1.162 0 40 BDAB biogenic,in-vitro COCCNC(=O)c1cc(-c2cccnc2)on1 40527811 SYRJZSXLKDWCCO-UHFFFAOYSA-N 247.254 1.113 0 40 BDAB COc1ccc(-c2ccnc3nnnn23)cc1 20738225 BFYXJVUXHIXRMQ-UHFFFAOYSA-N 227.227 1.195 0 40 BDAB O=Cc1cccn1-c1cc(C(=O)O)ccc1O 8701957 QHQFRERWNRFBCG-UHFFFAOYSA-N 231.207 1.694 0 40 BDAB CCN1C(=O)C2(CCNCC2)c2ccccc21 103462685 FBFGJHYGTQVKPW-UHFFFAOYSA-N 230.311 1.674 0 40 BDAB COCCCNc1nc2ccccc2c(=O)[nH]1 41601881 QMKNFMRDNNOCDY-UHFFFAOYSA-N 233.271 1.372 0 40 BDAB C[C@H](NC(=O)[C@@H](C)Oc1ccccc1)C(=O)O 33434474 PVNYUBVYNXAWMN-DTWKUNHWSA-N 237.255 1.043 0 40 BDAB C[C@H](CN(C)C(=O)OC(C)(C)C)C(=O)O 42694809 CRADIPLTWJTMTH-SSDOTTSWSA-N 217.265 1.574 0 40 BDAB in-vitro Cc1c(C(=O)c2cnn(C)c2C)cnn1C 1315055 NMZXCXGCHOWUFM-UHFFFAOYSA-N 218.260 1.001 0 40 BDAB CCOC(=O)c1cccc(NC(N)=O)c1 25044998 PFYJFSBYXRULHC-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB in-vitro COc1ccc(-c2c(C=O)cnn2C)cc1 34929364 RUCBGNQGHSXXGE-UHFFFAOYSA-N 216.240 1.908 0 40 BDAB in-vitro CCSc1nnc(Cc2ccccc2)n1N 22201972 HKTYCNSVMJMOHS-UHFFFAOYSA-N 234.328 1.695 0 40 BDAB COC[C@@H](C)NC(=O)OCC(F)(F)F 57214495 QLVBBWUJIHKRAX-RXMQYKEDSA-N 215.171 1.310 0 40 BDAB CSCCC(=O)N1[C@@H](C)CCC[C@H]1C(=O)O 1793550 OZALSLNPMJFRGI-IUCAKERBSA-N 245.344 1.594 0 40 BDAB CC(C)N(C)[C@@H]1CCCC[C@H]1NCC(=O)O 101677329 BGVCLLPQIGTKJH-GHMZBOCLSA-N 228.336 1.312 0 40 BDAB CCCCS(=O)(=O)N[C@@H](C)c1ccncc1 27924301 OGRQLWQCSANRSW-JTQLQIEISA-N 242.344 1.862 0 40 BDAB Cc1nn(C)c(C)c1CNCc1ccco1 20083962 RYUFZSJREHPYKX-UHFFFAOYSA-N 219.288 1.920 0 40 BDAB Cc1cccc(C)c1-n1cc[nH]c(=O)c1=O 67172739 SLVMMGZROXHQAK-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB COCCC(=O)Nc1ccc(F)cc1C(=O)O 36379658 AVABAPDGUXETSR-UHFFFAOYSA-N 241.218 1.499 0 40 BDAB CC[C@@H]1CCCN(C(=O)CN(C)C(=O)OC)C1 48133227 OLSGXAWDCVIWRX-SNVBAGLBSA-N 242.319 1.333 0 40 BDAB N=C(N)SCC(=O)Nc1ccc(Cl)cc1 3887158 PIFOLZDLVFXFHY-UHFFFAOYSA-N 243.719 1.905 0 40 BDAB C[C@H](NCc1cc[nH]n1)[C@@H](C)n1cccn1 69372499 PAJSRQVSEIWALS-VHSXEESVSA-N 219.292 1.346 0 40 BDAB Cc1cc(C)c(C(=O)NC2CCCC2)c(=O)[nH]1 70248785 JWZCRUDSUQUYLO-UHFFFAOYSA-N 234.299 1.664 0 40 BDAB NCCCNC(=O)c1ccc2cc[nH]c2c1 82564901 ZMLFEYOYLDWDQD-UHFFFAOYSA-N 217.272 1.247 0 40 BDAB Cc1cc(O)nc(Nc2ccc(C(=O)O)cc2)n1 8700995 MOXOHCNEDWVSIE-UHFFFAOYSA-N 245.238 1.932 0 40 BDAB Cc1cccc(C(=O)O[C@@H]2CCOC2=O)c1 8924274 PDCJIKGMOAZZAA-SNVBAGLBSA-N 220.224 1.467 0 40 BDAB C[C@@H](NC(=O)c1cc2c(s1)CCC2)C(=O)O 19274763 IWFWFSBAPJZTLS-ZCFIWIBFSA-N 239.296 1.440 0 40 BDAB CC(=O)c1cn2nc(C(F)(F)F)nc2nc1C 9190059 BAGRYEFKOUVKIB-UHFFFAOYSA-N 244.176 1.654 0 40 BDAB CC[C@@H](COC)NC(=O)Nc1cc(C)ccn1 96010656 RQQANULKKKQQEE-JTQLQIEISA-N 237.303 1.937 0 40 BDAB CC[C@@H](C(=O)Nc1ncccc1O)N(C)C 96009102 HTWLYWSNXAFBMW-QMMMGPOBSA-N 223.276 1.066 0 40 BDAB NC1(CC(=O)O)CCN(Cc2ccccc2)CC1 96896432 PXJMSJNGOCHGJS-UHFFFAOYSA-N 248.326 1.455 0 40 BDAB in-vitro C[S@@](=O)c1nccc(-c2ccncc2)n1 72233353 UVXRAUCYXZEVPU-HNNXBMFYSA-N 219.269 1.276 0 40 BDAB Nc1cnc(C(F)(F)C(F)(F)F)cc1N 98095494 GLZMHDKXHYTRHW-UHFFFAOYSA-N 227.136 1.900 0 40 BDAB in-vitro NS(=O)(=O)c1cnc2ccc(F)cc2c1 98095421 GFCXRCYWOUYTLO-UHFFFAOYSA-N 226.232 1.021 0 40 BDAB in-vitro CCOc1cccc(NC(=O)COC)n1 95963007 BRDTXQDXVKKDOO-UHFFFAOYSA-N 210.233 1.065 0 40 BDAB C[C@@H]1NCCC[C@@H]1NC(=O)c1ccccc1 85727086 WMBYWJVOFMWFNQ-JQWIXIFHSA-N 218.300 1.557 0 40 BDAB Cc1ccc(C(=O)NC[C@@H]2CC=CCC2)c(=O)[nH]1 75124283 QAUFVJORUQHYCE-LLVKDONJSA-N 246.310 1.769 0 40 BDAB CNC(=O)c1csc(Nc2cccc(C)n2)n1 62162472 SLWZJFBNKBQLJK-UHFFFAOYSA-N 248.311 1.950 0 40 BDAB C[C@@H]1CNCCN1Cc1cc(F)c(F)cc1F 71978862 GGHLSSJVMYPVKF-MRVPVSSYSA-N 244.260 1.898 0 40 BDAB CCOc1cccc2c1NC[C@H](CN)[C@@H]2O 217538015 XRPXBHTXPHARQS-UFBFGSQYSA-N 222.288 1.119 0 40 BDAB CCN(C(=O)c1nc[nH]n1)c1ccccc1 6654795 AQHIRCODPQYVCB-UHFFFAOYSA-N 216.244 1.471 0 40 BDAB COc1cc(-n2ccnc2)cc(OC)c1OC 34586709 MJSGLWFDTOTSBO-UHFFFAOYSA-N 234.255 1.898 0 40 BDAB O=C(OCCn1cccn1)[C@H]1CC1(Cl)Cl 128596462 YRBUQZVGUUKSPR-SSDOTTSWSA-N 249.097 1.620 0 40 BDAB C[C@@H]1NC(=S)N(CCC2CCCC2)C1=O 30920536 JOSWDUDIBQTEPX-QMMMGPOBSA-N 226.345 1.672 0 40 BDAB Cn1ccnc1[C@@H](CC(=O)O)C(F)(F)F 75855272 IFDSEWHXBGZYQZ-RXMQYKEDSA-N 222.166 1.541 0 40 BDAB COC(=O)c1cc(Cl)c2n[nH]nc2c1 73633862 XFNATTBZJDONKD-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB O=C(NCC1(CO)CC1)c1cc2ccccc2o1 49029969 MJBBRKMRSBVXJG-UHFFFAOYSA-N 245.278 1.935 0 40 BDAB CCCNC(=O)c1cc(N)ccc1NC 225451128 QBKOZTBVNYSCCW-UHFFFAOYSA-N 207.277 1.450 0 40 BDAB CC[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1 95210800 RSGBNJYQGQOTON-JQWIXIFHSA-N 220.316 1.471 0 40 BDAB CC[C@@H](O)/C(C)=C/[C@H]1COC(C)(C)O1 95611675 FHGUBWSVOREGDD-JSJQHLISSA-N 200.278 1.855 0 40 BDAB CNC(=O)[C@@H]1CCCN1C[C@H]1CC=CCC1 92096988 LENZRUKRCJGYJI-RYUDHWBXSA-N 222.332 1.553 0 40 BDAB COc1cc(F)c([C@H](N)CC(=O)O)c(F)c1 90527373 PINFNWZPODQSLG-MRVPVSSYSA-N 231.198 1.448 0 40 BDAB CCOC(=O)[C@H](C)n1cnc(Cl)n1 238855918 UBOZJUKHUFOJFR-YFKPBYRVSA-N 203.629 1.056 0 40 BDAB O=C(O)C1CN(c2ccc(Cl)cc2)C1 91301516 JZXZRZQJWQECTJ-UHFFFAOYSA-N 211.648 1.861 0 40 BDAB O=C(O)COCc1nc(C2CC2)cs1 96528212 BLVQMOAASAWGCP-UHFFFAOYSA-N 213.258 1.622 0 40 BDAB CC(C)c1nnc(CS[C@@H](C)CO)o1 96430378 VLBIBBDWKRIHAC-ZETCQYMHSA-N 216.306 1.807 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@H]2CCn3cncc3C2)C1 96785902 ZROCHHQBSUPNDC-NEPJUHHUSA-N 247.342 1.704 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3COC[C@H]3C2)cc1 96054922 WEQWTDMWNBWYOH-BETUJISGSA-N 231.295 1.713 0 40 BDAB Cc1cc(C(=O)NCCc2ccccn2)no1 41295677 MMASJZHYNKNODH-UHFFFAOYSA-N 231.255 1.351 0 40 BDAB C[C@H]1CC[C@H]1COc1ccc(CO)cn1 256052830 OVFWYWDBMMXAFO-ONGXEEELSA-N 207.273 1.999 0 40 BDAB CC(C)(C)OC(=O)[C@]1(C(F)(F)F)CCN1 382715895 KGSYPTNWBKUZLM-QMMMGPOBSA-N 225.210 1.623 0 40 BDAB CCc1noc(C(=O)N2CC(CC)C2)n1 902690323 CHXDBUPMIXZHCD-UHFFFAOYSA-N 209.249 1.114 0 40 BDAB O=C(O)C1(C(=O)Nc2cc(F)cc(F)c2)CC1 50290557 FMNUSKIMBDLSCP-UHFFFAOYSA-N 241.193 1.768 0 40 BDAB CNC[C@H](OC)c1ccc2c(c1)OCO2 62711417 JXHXORIOHDNMIB-NSHDSACASA-N 209.245 1.322 0 40 BDAB in-vitro COCCNCC1(c2ccccc2)CCNCC1 62943871 YTIVVZLGSOGGFS-UHFFFAOYSA-N 248.370 1.544 0 40 BDAB in-vitro CCCCOCC(=O)N[C@@](C)(CCC)C(=O)O 95424458 JTCLXJIAOZGIHO-LBPRGKRZSA-N 245.319 1.563 0 40 BDAB C[C@]1(NCCO)CCCc2ccccc21 95963693 SGADSOVOFHVHMA-ZDUSSCGKSA-N 205.301 1.820 0 40 BDAB C/C=C1/NC(=S)N(c2ccccc2)C1=O 2545175 SXYSWGDIVRMEDE-XNWCZRBMSA-N 218.281 1.812 0 40 BDAB CC(C)CN(CC(C)C)C(=O)/C=C\C(=O)O 104378110 GUFCEUNDGJTVJN-WAYWQWQTSA-N 227.304 1.768 0 40 BDAB C#Cc1cccc(NC(=O)/C=C/C(=O)O)c1 100228 KYXCLGDXZKCWBH-VOTSOKGWSA-N 215.208 1.247 0 40 BDAB Cc1ccc(OC[C@@H](O)Cn2ccnc2)cc1 5612328 OZXVZBSBADBPMK-LBPRGKRZSA-N 232.283 1.631 0 40 BDAB Cc1n[nH]c(=S)n1NCc1ccccc1 5982125 AZNZSSCKXNINFD-UHFFFAOYSA-N 220.301 1.993 0 40 BDAB CN(C(=O)[C@@H]1CCCNC1)C1CCCCC1 19410431 YCESJHZNGLTWIU-LLVKDONJSA-N 224.348 1.777 0 40 BDAB N=C(N)c1cccc(OCc2ccncc2)c1 19424936 TZADFOVTYSHEPH-UHFFFAOYSA-N 227.267 1.945 0 40 BDAB CN(C)c1cncc([C@H]2CCCNC2)n1 19686777 PYNQWSQDMRIOJT-VIFPVBQESA-N 206.293 1.010 0 40 BDAB O=C1O[C@H](N2CCCC2)c2ccccc21 19842882 PCANVCVUWHMTAQ-NSHDSACASA-N 203.241 1.951 0 40 BDAB Nc1cc(=O)c2cc(Br)ccc2[nH]1 16698728 JJQHHMLZACZWEK-UHFFFAOYSA-N 239.072 1.873 0 40 BDAB in-vitro CN1CCCN(CCSC(C)(C)C)CC1=O 252490536 KWPSXQFIFJJPNM-UHFFFAOYSA-N 244.404 1.682 0 40 BDAB N=c1sccn1CC(=O)Nc1ccccc1 33871499 RTLLGRVMTCNKTR-UHFFFAOYSA-N 233.296 1.668 0 40 BDAB CC(C)n1nccc1NC(=O)CN1CCCC1 25910963 RGXYFYNDRMWQGN-UHFFFAOYSA-N 236.319 1.498 0 40 BDAB CC1=CCC[C@@H](C)[C@@H]1CNCCn1ccnn1 152676412 QBTMSMYWHHHYMF-CHWSQXEVSA-N 234.347 1.860 0 40 BDAB O=C1CSC(=O)N1c1ccccc1O 1470554 LDTMIRFVJSNTOJ-UHFFFAOYSA-N 209.226 1.592 0 40 BDAB COCc1c(C(=O)O)nnn1-c1ccccc1 2144622 ZPTSUMBXESBLQW-UHFFFAOYSA-N 233.227 1.112 0 40 BDAB CCCC(=O)NC[C@H](CCSC)OC 1775968931 ZNLBKHWFGSIPIX-VIFPVBQESA-N 219.350 1.671 0 40 BDAB CC(C)OCCC(=O)Nc1nccs1 40073370 CPULGHNWQZHDLE-UHFFFAOYSA-N 214.290 1.897 0 40 BDAB CCOC(=O)NCCC(=O)N1CCC[C@@H](C)C1 40088172 NXPPZWKIODGXLH-SNVBAGLBSA-N 242.319 1.381 0 40 BDAB COC(=O)Cn1c(C)nc(Cl)c1Cl 40162835 LYILJJGIZAWNLF-UHFFFAOYSA-N 223.059 1.671 0 40 BDAB CCC(O)(CC)C(=O)NN1CCCCC1 129616 ZSJZAZGKQBDLAG-UHFFFAOYSA-N 214.309 1.055 0 40 BDAB Cc1c(C(F)(F)F)c(C(=O)O)nn1C 20357812 QJPFFZPJSZEQCK-UHFFFAOYSA-N 208.139 1.446 0 40 BDAB Cc1cccc(C(=O)NC2=NCCS2)c1 304775 ZPPXSYPBRRFKCX-UHFFFAOYSA-N 220.297 1.828 0 40 BDAB COc1ccc2c(c1)cc1n2CCN=C1N 379046 KYHGGLUWYDUESO-UHFFFAOYSA-N 215.256 1.369 0 40 BDAB biogenic C[C@H](NCc1ccc(Cl)s1)C(=O)N(C)C 36793856 AQHIENLALJZLLT-ZETCQYMHSA-N 246.763 1.968 0 40 BDAB C=CC(=O)N[C@H]1CCCN(Cc2ccccc2)C1 81556761 JKMBEBBGOFZJOD-AWEZNQCLSA-N 244.338 1.953 0 40 BDAB CCOC(OCC)C(OCC)OCC 1583675 OKFWKSARFIIDBK-UHFFFAOYSA-N 206.282 1.785 0 40 BDAB NCCC(=O)Nc1ccc(F)c(F)c1F 11755285 RNZQMTPVOSBXSJ-UHFFFAOYSA-N 218.178 1.391 0 40 BDAB Nc1ncnc2[nH]c(Cc3ccccc3)nc12 4773422 URMRNGHYOQZDNU-UHFFFAOYSA-N 225.255 1.526 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)C1CCCCC1 6691814 IDYJOOQODLWMGM-VXGBXAGGSA-N 225.332 1.986 0 40 BDAB O=C(N[C@@H]1C(=O)Nc2ccccc21)C1CC1 102216943 AYAOXNJJKOPLQX-JTQLQIEISA-N 216.240 1.206 0 40 BDAB COc1cccc(CCC(=O)N2CCOCC2)c1 53626191 PGJLFNXFLGSSIA-UHFFFAOYSA-N 249.310 1.487 0 40 BDAB COC(=O)COc1ccc(C)cc1C(C)=O 464149 HCXSOCLGMNGMFF-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB COc1ccc(/C=C/C(N)=O)c(OC)c1OC 9355931 KTIDDVXJAKFIJN-FNORWQNLSA-N 237.255 1.211 0 40 BDAB O=C(NCc1ccc[nH]1)c1ccncc1 41569071 ACXPDBQIQRMXNW-UHFFFAOYSA-N 201.229 1.340 0 40 BDAB C[C@H]1CCc2c(sc3nnn(C)c(=O)c23)C1 958775 HTHRYDKBZNLWSS-LURJTMIESA-N 235.312 1.515 0 40 BDAB Cc1ccc(CCC(=O)N[C@H](C)C(N)=O)c(C)c1 54371395 HPNNXEZSOQZVJY-LLVKDONJSA-N 248.326 1.226 0 40 BDAB CCc1noc([C@H](C)N2CCC[C@H](O)C2)n1 42651745 SMKKAKJIXZJEQU-IUCAKERBSA-N 225.292 1.150 0 40 BDAB CCCc1ccc(OC2CNC2)c(OC)c1 42770086 BKPYGMWVIBADKY-UHFFFAOYSA-N 221.300 1.998 0 40 BDAB Cc1cc(NC(=O)NC2CCC(O)CC2)no1 24535655 GOPAWQMOECBEKK-UHFFFAOYSA-N 239.275 1.408 0 40 BDAB OCCN(Cc1cccs1)C[C@H]1CCOC1 13997456 ATHJADXEKOGRAI-LLVKDONJSA-N 241.356 1.579 0 40 BDAB COc1ccc(N[C@H]2CCCCNC2=O)cc1 12538189 TVPSNBCNDLEPMJ-LBPRGKRZSA-N 234.299 1.776 0 40 BDAB CCN1C(=O)C[C@@H](Nc2ccccc2)C1=O 12538066 OZEBXWNQFYYVFX-SNVBAGLBSA-N 218.256 1.246 0 40 BDAB C[C@@H](Cn1cccn1)NCc1ccncc1 35272124 BKPOOQNKYXLDFV-NSHDSACASA-N 216.288 1.456 0 40 BDAB Nc1cc(C2CC2)nn1-c1ncccn1 57218754 QEFUJLAPDLLHOA-UHFFFAOYSA-N 201.233 1.122 0 40 BDAB in-vitro O=C(O)c1cnc(C(F)(F)F)c(F)c1 108273713 CHYDKBRRNOWOAR-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB CN1CCC[C@@H]1[C@@H]1NCCc2ccccc21 26459740 DRIGFTUOAYXPIK-ZIAGYGMSSA-N 216.328 1.968 0 40 BDAB CONC(=O)c1ccc2nc(C)c(C)nc2c1 58407773 LQLSNGUHIHZIQD-UHFFFAOYSA-N 231.255 1.538 0 40 BDAB CCOC(=O)CN(C)c1ccc(F)cc1 48374177 HNDQMDJJGGJYJB-UHFFFAOYSA-N 211.236 1.825 0 40 BDAB CCc1cccc(O[C@@H]2CN[C@H](C(=O)OC)C2)c1 14632555 LGVRHOKWEBHYDD-STQMWFEESA-N 249.310 1.531 0 40 BDAB COC(=O)CCNC(=O)c1ccccc1Cl 6940600 YPUKXXPOBAWYPF-UHFFFAOYSA-N 241.674 1.633 0 40 BDAB CN1CC[C@@H](Sc2ccc(F)cc2N)C1=O 70583630 RGJMNPVYHPCZAY-SNVBAGLBSA-N 240.303 1.731 0 40 BDAB in-vitro Cc1ccc(C2=NO[C@@H](CN)C2)cc1C 69978182 IYCBCVFSFKGGHW-LLVKDONJSA-N 204.273 1.755 0 40 BDAB CC(=O)c1c(C)nc(-c2ccco2)[nH]c1=O 15480217 CTWIPCAILXHSLR-UHFFFAOYSA-N 218.212 1.541 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1ccc(F)cc1 19267107 IHTFFUDIRRGOPF-LLVKDONJSA-N 222.263 1.308 0 40 BDAB CC(C)[C@@H](OC[C@@H]1CCCO1)C(=O)O 19486273 ZTTIAZCVZOGTEI-DTWKUNHWSA-N 202.250 1.291 0 40 BDAB in-vitro CC(C)(O)CNC(=O)c1ccc(Cl)cn1 72295128 HULLUBKDFSBVCF-UHFFFAOYSA-N 228.679 1.236 0 40 BDAB CCCCCS(=O)(=O)NCc1ncc(C)o1 97046164 OIXJJXZFWKVQNR-UHFFFAOYSA-N 246.332 1.593 0 40 BDAB Cn1ccc(CNC(=O)c2ccc(O)cc2F)c1 97100838 JUQXADRRUBTRER-UHFFFAOYSA-N 248.257 1.800 0 40 BDAB CCCCS(=O)(=O)N[C@H]1CN(CC)C[C@@H]1C 76058515 FAMMSCMQDDMGLN-QWRGUYRKSA-N 248.392 1.046 0 40 BDAB CNC(=O)Nc1nnc(C(F)(F)F)s1 78236682 YCTPPQPEYGAJGP-UHFFFAOYSA-N 226.183 1.308 0 40 BDAB CC1(C)C(C(=O)N2CC[C@@H](N)C2)C1(C)C 85710278 SASHGLFEXSPNCF-MRVPVSSYSA-N 210.321 1.228 0 40 BDAB CN1CC[C@H](CNC(=O)Nc2ccccc2)C1 74904968 PVSXJFFQOKIOJG-LLVKDONJSA-N 233.315 1.760 0 40 BDAB COC(=O)[C@@H](C(C)C)N1CCC[C@@H](C)C1 22123328 RJCDTPYRVVDLGC-GHMZBOCLSA-N 213.321 1.916 0 40 BDAB CC(C)(C)c1nc(CCN2CCCC2)n[nH]1 62719454 YVVMTSWDRDGYSQ-UHFFFAOYSA-N 222.336 1.741 0 40 BDAB COc1cccc(O[C@@H](C)C(=O)N(C)C)c1 20041595 RTCIYLPGJRLCQX-VIFPVBQESA-N 223.272 1.551 0 40 BDAB Cc1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1 139662556 ABZSPJQUBNEKNN-UHFFFAOYSA-N 243.270 1.210 0 40 BDAB O=C(O)c1cnnn1-c1ccccc1F 36917433 AESCJXDKJLSCCK-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB O=C1C[C@@]2(CCNC2)Oc2ccc(F)cc21 36140990 UFFKXSQGALUFOA-GFCCVEGCSA-N 221.231 1.523 0 40 BDAB CC[C@H](C)[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O 1683950 DYJGDOBRQHPAGK-NKWVEPMBSA-N 249.274 1.264 0 40 BDAB biogenic CCn1cnc2c(N3C[C@@H](C)[C@H]3C)ncnc21 521395210 ZQCOIIYXAXWXTD-RKDXNWHRSA-N 231.303 1.691 0 40 BDAB Nc1nc(-c2ccccc2)nc(Cl)c1N 217733496 BSMPQPRDZDMGKR-UHFFFAOYSA-N 220.663 1.961 0 40 BDAB CC(C)(C)OC(=O)Nc1ccc(CO)nn1 536952427 YQEMWTZLMFJDLC-UHFFFAOYSA-N 225.248 1.316 0 40 BDAB in-vitro COc1ccc([C@@H]2CN(C)C[C@@H]2N)cc1 216434872 SQPBLMCZKBMQOF-RYUDHWBXSA-N 206.289 1.052 0 40 BDAB CCOc1cc(Cl)nc([S@@](C)=O)n1 72194587 FYIAPGSVAJFRDH-ZDUSSCGKSA-N 220.681 1.266 0 40 BDAB CCOCCNCc1cccc(OC)c1 35151182 NMFACVWPCDHAPZ-UHFFFAOYSA-N 209.289 1.821 0 40 BDAB O=C(O)CN(CC(=O)c1ccco1)C1CC1 79421889 IBTGPUVTIHZABW-UHFFFAOYSA-N 223.228 1.011 0 40 BDAB CCOC(=O)C(C)(C)c1ccc[n+]([O-])c1 34502999 VUFFBECNIVMEHQ-UHFFFAOYSA-N 209.245 1.161 0 40 BDAB CCC(=O)N1CC[C@H](c2ccnc(C)n2)C1 72383288 IXKYFAACQBHDKJ-JTQLQIEISA-N 219.288 1.511 0 40 BDAB O=C(O)[C@@H]1C[C@@H](Cc2ccccc2)CCN1 74079746 NNFRPINCKNGGAJ-NEPJUHHUSA-N 219.284 1.682 0 40 BDAB c1cncc(-c2nnc3n2CCCN3)c1 40176390 WKMFUSGVSUJTRE-UHFFFAOYSA-N 201.233 1.156 0 40 BDAB Cc1nc2n(n1)[C@H](c1ccco1)C[C@H](C)N2 80330477 VYMXBTDSVWQCSK-CBAPKCEASA-N 218.260 1.973 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1ccno1 44443799 HAORJCKSBIHSID-QMMMGPOBSA-N 220.228 1.629 0 40 BDAB Nc1cnn(-c2ccc(Br)cn2)n1 89262618 KSNVACWZVAPTFT-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB CC(C)COC(=O)N1CC[C@]2(CCNC2)C1 82258292 PHMWFZVWPFLZFX-LBPRGKRZSA-N 226.320 1.464 0 40 BDAB Nc1cnn(Cc2ccc(C(=O)O)s2)c1 47474164 VOPPXSLVZWLZOF-UHFFFAOYSA-N 223.257 1.273 0 40 BDAB CCOC(OCC)c1nc(N)[nH]c(=O)c1Cl 225735550 YFLIEGVBQPDTTQ-UHFFFAOYSA-N 247.682 1.077 0 40 BDAB CCn1ccnc1C(=O)[C@H]1CCCOC1 83720638 SHTSXDYBFYNOFN-VIFPVBQESA-N 208.261 1.512 0 40 BDAB COC(=O)[C@@H]1C[C@H](C)Nc2c1cnn2C(C)C 225812968 DFKHNFQOKJMYOH-DTWKUNHWSA-N 237.303 1.925 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccccc1 10087528 XACZRIKSOXARDD-GFCCVEGCSA-N 218.300 1.570 0 40 BDAB Cc1ccc(-c2cc(CCN)n[nH]2)cc1 41141545 DVSRTLITBRHWOJ-UHFFFAOYSA-N 201.273 1.886 0 40 BDAB O=C(O)[C@@H](O)c1ccc(F)c(Cl)c1 82532213 SUFHYSIEHMZFOM-ZETCQYMHSA-N 204.584 1.597 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1 144231512 VNJDWHIKXSJJGX-NEPJUHHUSA-N 219.284 1.505 0 40 BDAB O=C(Cc1cccc(F)c1)N1C[C@@H]2COC[C@H]2C1 96054933 PDBRZABNOMGOOJ-VXGBXAGGSA-N 249.285 1.473 0 40 BDAB CSC[C@@H](C)CNC(=O)N[C@@]1(C)CCOC1 96485131 ZPXMEVQRMIOGFY-ONGXEEELSA-N 246.376 1.464 0 40 BDAB c1cncc(COC[C@@H]2CC[C@@H]3NCCO[C@H]23)c1 96250114 MSMJEAVQQBLCMH-MELADBBJSA-N 248.326 1.365 0 40 BDAB O=C(O)c1cn(-c2ccc(F)cc2)nn1 20216574 CCCIZOONJWEKRR-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB in-vitro Cn1cc(C(=O)O)c2cnc(Cl)cc21 606301520 HQDSTYJDOCUUMZ-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB CN1CCCN(c2ccncc2Cl)CC1 267324373 ASQRUHUHNVAVNF-UHFFFAOYSA-N 225.723 1.877 0 40 BDAB C[C@](O)(Cn1ncc2ncccc21)C(F)F 905963865 WYHPHCCCBKFIEP-JTQLQIEISA-N 227.214 1.447 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1F)c1ccncn1 585297559 GPZHWTSPYRUGJX-HTQZYQBOSA-N 209.224 1.097 0 40 BDAB CCCNC(=O)c1c(N)cnn1C1CCCC1 685936029 ATBLKHOCOHUWHA-UHFFFAOYSA-N 236.319 1.720 0 40 BDAB C[C@@H](NC(=O)c1cc[nH]n1)c1cccnc1 48028731 OBWAMSWRBGJWCR-MRVPVSSYSA-N 216.244 1.296 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@](C)(CN)C1 953076972 MCBZHIIVLXTDMY-DKTWLAJQSA-N 214.309 1.639 0 40 BDAB CC[C@](C)(CC(=O)OC)NCc1cc(C)on1 89942037 YXORGFGGIJAMKM-GFCCVEGCSA-N 240.303 1.804 0 40 BDAB CC(C)CN1CCC(NC[C@@H](C)CCO)CC1 96478799 YTPXAIGSIBBMHK-ZDUSSCGKSA-N 242.407 1.715 0 40 BDAB COC(=O)[C@@H](N)CCc1ccc(OC)cc1 83827332 UBKLSQJKOLOXHM-NSHDSACASA-N 223.272 1.128 0 40 BDAB CCSc1nnc(SCCO)s1 60657022 VCQODORPSKZXLA-UHFFFAOYSA-N 222.360 1.735 0 40 BDAB CSC[C@@H](C)C(=O)N(CC(=O)O)C1CC1 95969895 SZKQOSKVTBZUGA-SSDOTTSWSA-N 231.317 1.061 0 40 BDAB CCCN1CCN(CCOCC)[C@@H](C)C1 106776984 REPNFEWSVDHOOW-LBPRGKRZSA-N 214.353 1.439 0 40 BDAB COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)O 308714996 HSIGMURNNFKMSF-BZNPZCIMSA-N 212.245 1.296 0 40 BDAB CNCC1CCN(c2cncc(C)n2)CC1 12370613 JFQVAQFGAKHEBB-UHFFFAOYSA-N 220.320 1.221 0 40 BDAB CN1[C@H]2CC[C@@H]1[C@H](O)[C@H](c1ccccc1)C2 5080941 MJGYFJJZXVBXPH-IGQOVBAYSA-N 217.312 1.998 0 40 BDAB Cc1cc2c(cc1CN1CC[C@H](CO)C1)OCO2 13570132 CGVJBJAGEGJGBD-NSHDSACASA-N 249.310 1.538 0 40 BDAB CC1=N[S@](=O)(O)=c2cc(Cl)ccc2=N1 17862915 JEPPHNFUVBTYKM-UHFFFAOYSA-N 230.676 1.315 0 40 BDAB CCOC(=O)Cc1c[nH]c2cccnc12 167782165 BNCJLTPUQKTVRJ-UHFFFAOYSA-N 204.229 1.669 0 40 BDAB CCCc1n[nH]c(S[C@@H](C)C(=O)O)n1 20395872 WHBVDAISKHMJRB-YFKPBYRVSA-N 215.278 1.322 0 40 BDAB CN1CCCN(C[C@@H](O)c2ccccc2)CC1 22029475 DFGYEERMFFUZDK-CQSZACIVSA-N 234.343 1.358 0 40 BDAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCC1 412981 RUSZWJCTEFVRHG-UHFFFAOYSA-N 243.270 1.401 0 40 BDAB CC(C)C[C@H](CO)NC1CCSCC1 40775421 RJRXPDZLHATYEM-LLVKDONJSA-N 217.378 1.879 0 40 BDAB CCC(=O)[C@]12[C@@H](C(=O)[C@@H]3O[C@H]31)[C@H]1C=C[C@H]2C1 239562529 AQVFGRJXNKXYLX-XAALSUSZSA-N 218.252 1.124 0 40 BDAB CNCCOc1cc(OC)ccc1C(=O)OC 2037873435 JUNARSGUGLTNSI-UHFFFAOYSA-N 239.271 1.080 0 40 BDAB CC1(C)NCCO[C@@H]1COCc1ccccc1 1531876578 YWFJUWYKCRNPII-CYBMUJFWSA-N 235.327 1.970 0 40 BDAB CN(c1ncc(Cl)cn1)[C@H]1COC[C@@H]1F 585385920 KXYUDIHWDHACJV-YUMQZZPRSA-N 231.658 1.303 0 40 BDAB C[C@@H](NC(=O)CCc1ccco1)[C@@H]1CCCO1 40509002 BBJDNGNRILKFAR-PWSUYJOCSA-N 237.299 1.896 0 40 BDAB Cc1cccc(NC(=O)[C@@H](C)n2cncn2)n1 40502004 QUOPILMNBWQWEE-SECBINFHSA-N 231.259 1.181 0 40 BDAB CCC[C@H](N)C(=O)N[C@@H](C)c1cccnc1 36873258 ANNWVDZUVCNFRL-ONGXEEELSA-N 221.304 1.386 0 40 BDAB N[C@H](Cc1c[nH]c2ccccc12)P(=O)(O)O 1643261 ZUEMQUDNGYLGGA-JTQLQIEISA-N 240.199 1.173 0 40 BDAB in-vitro CC(=O)O[C@@H](C)C[C@H](OC(C)=O)C(C)C 1730624 IFAVUVNJKSPMMP-KWQFWETISA-N 216.277 1.916 0 40 BDAB O=C(NCCNCc1cccnc1)c1ccco1 2532867 XSYFHBIGFOCYBP-UHFFFAOYSA-N 245.282 1.194 0 40 BDAB CCCNC(=O)C(=O)Nc1cccc(C)c1C 3661518 REPLNXZIPXKXED-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2CC(N)=O 3845465 KLJGVUQYOSEUJV-RWYTXXIDSA-N 209.289 1.503 0 40 BDAB Cc1ccccc1CCC(=O)N(C)[C@@H]1CCNC1 51967415 YDDAHMVKEGZMFV-CQSZACIVSA-N 246.354 1.748 0 40 BDAB CN(C)c1ccc(CNC(=O)c2ccoc2)cn1 32818673 XNVIEIYKRKOOBU-UHFFFAOYSA-N 245.282 1.671 0 40 BDAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)O)no1 2619100 ZBEXNNBFUQYXAV-ZCFIWIBFSA-N 244.272 1.128 0 40 BDAB Cc1ccc2c(NC(=O)C3CC3)noc2n1 23128131 JXKZWOVXZADGDL-UHFFFAOYSA-N 217.228 1.880 0 40 BDAB Cc1nc2c(c(C)nn2C)c(C(=O)O)c1Cl 12395154 XVSGGDHCEZEKFY-UHFFFAOYSA-N 239.662 1.937 0 40 BDAB CC(=O)NC[C@@H](c1ccco1)N1CCCCC1 47648332 MVJAUJQLLPDFHB-LBPRGKRZSA-N 236.315 1.943 0 40 BDAB F[C@@H]1CCNC[C@]12CCN(Cc1ccco1)C2 107244615 MQMYWDNJWFITHN-OLZOCXBDSA-N 238.306 1.803 0 40 BDAB CCn1cc(C(=O)NCCc2ccccc2)cn1 27938502 PKBLYVUXPPZXPD-UHFFFAOYSA-N 243.310 1.876 0 40 BDAB Cc1cc(NC=O)ncc1Br 62701867 QZWOEKPNOGYDEJ-UHFFFAOYSA-N 215.050 1.721 0 40 BDAB O=C(CN[C@H]1C[C@H]2CC[C@H]1C2)NCC1CC1 106897847 OTBWNCITHNIPTQ-SRVKXCTJSA-N 222.332 1.291 0 40 BDAB CCOC(=O)CNC(=O)N1CCCCCC1 35082382 YBAZEBBEVGEAMW-UHFFFAOYSA-N 228.292 1.135 0 40 BDAB CCn1cc(CNCc2cnn(C)c2C)c(C)n1 20349874 CWLFQHJHSLQDNU-UHFFFAOYSA-N 247.346 1.543 0 40 BDAB CC[C@H](C)[C@@H](N)CN(C)C1CCN(C)CC1 20073299 WOLISEURCOIINU-AAEUAGOBSA-N 227.396 1.386 0 40 BDAB O=C(O)[C@@H]1CCc2nnc(-c3ccco3)n21 62709431 LGEAUBHNMLVBKY-LURJTMIESA-N 219.200 1.110 0 40 BDAB CN(C)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1 3247991 DMTNIRIHTMWQPG-NSHDSACASA-N 249.266 1.225 0 40 BDAB O=C(NC1CC1)N1CCc2ccccc21 36178993 XBEDBWKICAIBCY-UHFFFAOYSA-N 202.257 1.921 0 40 BDAB CC(C)=CC/C=C1\CC[C@@H]2C(=O)NNC(=O)[C@@H]2C1 4025529 MZHLVDSULNRDBL-RGEGJOEESA-N 248.326 1.846 0 40 BDAB biogenic N[C@@H]1CCc2nc(-c3ccccc3)cn2C1 70212790 ZDDIANDECQWJSN-LLVKDONJSA-N 213.284 1.824 0 40 BDAB CSCCC(=O)N1[C@@H](C)CCC[C@@H]1C(=O)O 4110526 OZALSLNPMJFRGI-DTWKUNHWSA-N 245.344 1.594 0 40 BDAB COc1ccc(C2=NO[C@@H](CN)C2)cc1 69978447 WOBMISYQRUBEMF-SNVBAGLBSA-N 206.245 1.147 0 40 BDAB CC(C)Oc1ccc(C(=O)O)c(C(=O)O)c1 5137092 CUNBYXZSJMRSFG-UHFFFAOYSA-N 224.212 1.870 0 40 BDAB C[C@]1(C(=O)O)Cc2ccc(Cl)cc2C(=O)O1 8768967 WFXUUYPOUZBRTH-LLVKDONJSA-N 240.642 1.896 0 40 BDAB Cn1nnnc1Sc1ncccc1Cl 8855562 QDMIDIWWWZNWPX-UHFFFAOYSA-N 227.680 1.410 0 40 BDAB N[C@H]1C(=O)N(CC2CC2)c2ccccc21 16082905 BNBCRYXRCBHAFJ-LLVKDONJSA-N 202.257 1.443 0 40 BDAB Nc1ccc(C2(CO)CCOCC2)cc1 71478616 KYFWMKXGANLVCD-UHFFFAOYSA-N 207.273 1.309 0 40 BDAB Cc1c(CNc2cnn(C)c2C)cnn1C 20350933 LALLOLLHVWKSIF-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB COC[C@@](C)(CCO)N[C@H]1C=CCCC1 96461291 JXPIGIQHTAOZTF-NWDGAFQWSA-N 213.321 1.472 0 40 BDAB NCc1nnc(-c2ccncc2F)s1 84099593 AWLJLTIPZFCKDN-UHFFFAOYSA-N 210.237 1.198 0 40 BDAB in-vitro CO[C@@H](C)c1nc(CN2CCNCC2)cs1 72314780 KKPQNCNHQNXBOE-VIFPVBQESA-N 241.360 1.256 0 40 BDAB in-vitro Cc1ccc(NC(=O)Nc2cn[nH]c2)nc1 97372772 GERHBWAYTNAPBC-UHFFFAOYSA-N 217.232 1.757 0 40 BDAB C[C@H](O)C[C@@H](C)CNC(=O)Nc1ccccn1 95400073 RYZHHNHETXDZNM-ZJUUUORDSA-N 237.303 1.610 0 40 BDAB C[C@H](CC(=O)O)NC(=O)c1cccc2cc[nH]c12 88731041 IKDPCGFUPJONNH-MRVPVSSYSA-N 246.266 1.761 0 40 BDAB CCO[C@H](C)C(=O)Nc1c(C)noc1CC 89394235 CWLWNHFBJRJOQP-MRVPVSSYSA-N 226.276 1.909 0 40 BDAB Cc1ccc(C(=O)N(CC2CC2)C(C)C)c(=O)[nH]1 75121175 ROVYKWASCVWIBF-UHFFFAOYSA-N 248.326 1.944 0 40 BDAB CC(C)N1CC(c2n[nH]c3ncccc23)C1 72381397 FTWKEJOCKGDJMS-UHFFFAOYSA-N 216.288 1.766 0 40 BDAB CN[C@@H](C)[C@@H](OC(C)=O)c1ccccc1 32196117 WCDSTFHSWVDGPD-JOYOIKCWSA-N 207.273 1.899 0 40 BDAB CCn1cc(Br)c(CO)n1 72209621 AQVZIFBABRFRML-UHFFFAOYSA-N 205.055 1.158 0 40 BDAB CN1C[C@H](N)[C@H](c2ccc(Cl)cc2)C1 216409065 LUHOAPONKQKMFS-QWRGUYRKSA-N 210.708 1.696 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)c1cccnc1 32748215 HYAZMNICKORHPJ-VIFPVBQESA-N 230.271 1.306 0 40 BDAB CCCCS(=O)(=O)NCc1cnc(C)s1 32611488 SEVKGJWRTVITFZ-UHFFFAOYSA-N 248.373 1.671 0 40 BDAB Cc1cnc(N2CCC[C@@H](O)C2)nc1Cl 72203223 NGHFBOJVAVGNKU-MRVPVSSYSA-N 227.695 1.400 0 40 BDAB COC(=O)CCCNCc1ccccc1 37249882 ZGTIWECMYCYKPH-UHFFFAOYSA-N 207.273 1.729 0 40 BDAB CC(=O)N1CCC[C@@H](c2cncc(N(C)C)n2)C1 72187701 YBUGNVNXOLJWQB-LLVKDONJSA-N 248.330 1.269 0 40 BDAB Cc1csc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)c1 75162476 PAWGIMDGLAHYCJ-YUMQZZPRSA-N 237.280 1.196 0 40 BDAB C[C@@H]1CNCCN1Cc1ccc(F)c(F)c1 71978820 SLZFSTQFDHZRRM-SECBINFHSA-N 226.270 1.759 0 40 BDAB CC(=O)N1CC[C@@H](Cc2ccc(C)cn2)C1 72381531 QYMFOWZCBRNRDI-LBPRGKRZSA-N 218.300 1.801 0 40 BDAB COC(=O)c1ccc(OC)c2cc[nH]c12 224380746 SWIJKAIPZWCEBC-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB c1cnc(N2CCO[C@H]3CCCC[C@@H]32)cn1 195575498 YXOIXPCBUMIZKC-QWRGUYRKSA-N 219.288 1.624 0 40 BDAB COc1ccc(CCNC(C)=O)c(F)c1 225550791 BGIBGWZHGFCUPK-UHFFFAOYSA-N 211.236 1.513 0 40 BDAB Cc1ccccc1[C@@H](O)C1(CN)CCOCC1 85395890 MAAVPRROGNOKHH-CYBMUJFWSA-N 235.327 1.784 0 40 BDAB CC(=O)c1ccc([C@H]2CNC(=O)C2)c(C)c1 199776337 KWDMQACBXKRHMB-LLVKDONJSA-N 217.268 1.801 0 40 BDAB Cn1nccc1[C@@]12CC[C@@H](C1)[C@@H]2C(=O)O 1535513510 YGJJPBILSYBOON-JVUFJMBOSA-N 206.245 1.172 0 40 BDAB COC(=O)c1ccc2c(c1)nc1n2CCC1 226252512 JDUKFWJUMSITJB-UHFFFAOYSA-N 216.240 1.769 0 40 BDAB O=C(O)c1nnc2nc(-c3ccccc3)ccn12 49474295 LFAUJDBEMDUZAG-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB CN1CCC[C@H](C(=O)N(C)c2ccccc2)C1 82321499 RVTZWEPAMQVSSL-LBPRGKRZSA-N 232.327 1.991 0 40 BDAB CCCc1ccc(C(=O)C(=O)OC)cc1 49813414 YMCVKFSUESLYJX-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB NNc1nc2ccccc2nc1N1CCCCC1 44804500 WNQHBTLPHYQHHM-UHFFFAOYSA-N 243.314 1.906 0 40 BDAB OCc1cn(Cc2ccccc2F)cn1 236508076 PIZKQHWYCKPNGL-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB COc1ccc(CN[C@H]2CCCNC2)cc1 95067834 JQNQYLNDYXRZOM-LBPRGKRZSA-N 220.316 1.537 0 40 BDAB CCc1cc(N2CCCNCC2)nc(C2CC2)n1 96517008 YLPPNGLKNZLBRO-UHFFFAOYSA-N 246.358 1.716 0 40 BDAB Cc1ccc(-n2c(C)c(C(=O)O)[nH]c2=O)cc1 95532065 FYTOKUTVYDLVRV-UHFFFAOYSA-N 232.239 1.481 0 40 BDAB COc1ccc(-c2ccnn2CCO)cc1OC 96527620 BOAHLYHCUOETFK-UHFFFAOYSA-N 248.282 1.560 0 40 BDAB COC(=O)[C@@H]1CC[C@]2(C1)SCCC[S@]2=O 242592177 OKWMDXTUNBPVJQ-UYNUJQBQSA-N 248.369 1.541 0 40 BDAB CC[C@H](C)C(=O)NCc1nnc2n1CCCC2 41141905 AZMWMJUEOSZFJH-VIFPVBQESA-N 236.319 1.277 0 40 BDAB CO[C@H]1CSC2(C1)CN(C(=O)C1CCC1)C2 575402708 FXZOKIQBWOUUMX-SNVBAGLBSA-N 241.356 1.519 0 40 BDAB CC(=O)[C@H]1CCN(c2nc3ccccc3[nH]2)C1 575606438 HFXXCPJKTBULPC-JTQLQIEISA-N 229.283 1.978 0 40 BDAB NNc1ncccc1SC(F)(F)F 91252772 MDYBCEUSHBCIFA-UHFFFAOYSA-N 209.196 1.979 0 40 BDAB O=C(NO[C@@H]1CCCCO1)c1ccccc1O 60333145 UPPOYRAJPNVUFC-LLVKDONJSA-N 237.255 1.580 0 40 BDAB Cc1cc(-c2nnc(NC(=O)C3CC3)o2)n(C)n1 13614667 ZVSFJINFTSNKSP-UHFFFAOYSA-N 247.258 1.127 0 40 BDAB CC(C)(C)C(=O)N1CC[C@H](Oc2ccncn2)C1 575605379 KJHIKPVVTZNARO-JTQLQIEISA-N 249.314 1.502 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CC[C@H]1CNC2 34752177 WATXNHHBICSVMQ-KWQFWETISA-N 212.293 1.263 0 40 BDAB CC(C)(C)C[C@@H](CO)NCc1ncc[nH]1 121363257 YUFCFLYKTADWHW-VIFPVBQESA-N 211.309 1.296 0 40 BDAB CC(C)NC(=O)c1ccc2c(c1)OCO2 5498230 CLKRZRQNUXLPFH-UHFFFAOYSA-N 207.229 1.554 0 40 BDAB CCn1nccc1CSCCC(=O)O 12398840 KFXKYEZNGWLHDB-UHFFFAOYSA-N 214.290 1.611 0 40 BDAB COC(=O)NCc1nc2ccccc2[nH]1 15894695 JFJSUKPELQCQHU-UHFFFAOYSA-N 205.217 1.419 0 40 BDAB Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCCO1 156482559 LQWPXVRYIHJYCM-QMMMGPOBSA-N 237.303 1.684 0 40 BDAB CN1CCN(Cc2cccc(C=O)c2)CC1 19369502 KKYYCUZQPBFXKD-UHFFFAOYSA-N 218.300 1.247 0 40 BDAB in-vitro Nc1c(I)cncc1C=O 19015193 HFEYBGXKUAGDNN-UHFFFAOYSA-N 248.023 1.081 0 40 BDAB O=C(c1cccc(F)c1)N1CCC(O)CC1 19780639 LBFZKAWQKIHOGF-UHFFFAOYSA-N 223.247 1.423 0 40 BDAB COC(=O)Nc1ccc2c(c1)CCN2C(C)=O 12133357 AYSVHIGHGJDJRV-UHFFFAOYSA-N 234.255 1.774 0 40 BDAB Clc1ncnc2c1nnn2-c1ccccc1 38254675 KVCGBXCBEHBNSH-UHFFFAOYSA-N 231.646 1.864 0 40 BDAB in-vitro C[C@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@@H](C)O1 24031752 MKPPCUFVLHQOJY-PHIMTYICSA-N 248.326 1.395 0 40 BDAB COC1=C(c2ccccc2)[C@H](CC(=O)O)OC1=O 34164637 LZQYAYALNIMEFX-VIFPVBQESA-N 248.234 1.444 0 40 BDAB O=C(O)COc1cccc2c1C(=O)CC2 519156885 XQJMQEULKQESFF-UHFFFAOYSA-N 206.197 1.279 0 40 BDAB C[C@@H](NCc1nnc2ccccn12)C1CC1 20185467 DWMFRASCRHQLSU-SECBINFHSA-N 216.288 1.617 0 40 BDAB CN(C)c1nnc(-c2ccc(N)cc2)o1 20191393 LSWJPMBYQNNEKR-UHFFFAOYSA-N 204.233 1.385 0 40 BDAB in-vitro C[C@@H](N)[C@H](O)c1c(F)cccc1Cl 20216930 YUONVKUIXPCNAA-ANLVUFKYSA-N 203.644 1.860 0 40 BDAB in-vitro NNC(=S)Nc1ccccc1C(F)(F)F 128015 DJHSXXYKSJQDKZ-UHFFFAOYSA-N 235.234 1.866 0 40 BDAB in-vitro N[C@](C(=O)O)(c1ccccc1)C1CCC1 161378 WJDZBYJXQOFJJU-GFCCVEGCSA-N 205.257 1.725 0 40 BDAB Nc1ccc(C(=O)O)nc1C(F)(F)F 82931476 KAFOIYXOXOVGPO-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB Cc1occc(=O)c1OC(=O)c1ccco1 564699 YJEZURHRTKZTIW-UHFFFAOYSA-N 220.180 1.760 0 40 BDAB Cc1ccccc1N1C(=O)[C@@H]2C[C@H]2C1=O 100935868 ROBIRUPOCVCYAK-RKDXNWHRSA-N 201.225 1.504 0 40 BDAB Cc1ccc(C2=NO[C@@H](C(=O)O)C2)cc1 20594141 SRKDYOFJHOCKES-SNVBAGLBSA-N 205.213 1.573 0 40 BDAB O=C(O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2 32013569 UAAGUSBYBOKQCT-DTWKUNHWSA-N 220.224 1.646 0 40 BDAB in-vitro CSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C 1621501 KBRBLIPQXNCIFS-UHFFFAOYSA-N 242.329 1.051 0 40 BDAB CC[C@]1(C)N=C(N)N=C(N)N1c1ccc(C)cc1 3074581 HSZXJTXNPGKAHV-CYBMUJFWSA-N 245.330 1.571 0 40 BDAB Cc1cc(NCc2ccccn2)n2ncnc2n1 32533570 WNSYBCBWDGCYCI-UHFFFAOYSA-N 240.270 1.440 0 40 BDAB COC[C@H](C)NC(=O)c1cn(C)c2ccccc12 21187905 YYIRACUGJHWKDE-JTQLQIEISA-N 246.310 1.943 0 40 BDAB CCN(CC)C(=O)C(=O)NCCC(C)C 6948176 VCQNKKAULMJRNP-UHFFFAOYSA-N 214.309 1.017 0 40 BDAB COc1cc(C(C)(C)O)cc(Cl)n1 29753790 VUUAWUDGQFHHBQ-UHFFFAOYSA-N 201.653 1.971 0 40 BDAB CC(=O)N1[C@@H]2CC[C@@H]1c1cnc(C)nc1C2 100227649 OCNFKJPUKPVLRK-BXKDBHETSA-N 217.272 1.393 0 40 BDAB Cc1noc(NC(=O)CCc2ccccc2)n1 42702756 WJYLNARWIWGZBQ-UHFFFAOYSA-N 231.255 1.949 0 40 BDAB O=C(NCCCO)NC1CCCCCCC1 47600225 ZWPANQVAQCTQNV-UHFFFAOYSA-N 228.336 1.781 0 40 BDAB CC1CCC(NC(=O)c2cnccn2)CC1 1351630 NRHYZHQYUBDVEF-UHFFFAOYSA-N 219.288 1.785 0 40 BDAB CN[C@@H]1CCCC[C@@H]1N(C)C1CCN(C)CC1 43815239 SQXROZHTTFVFOL-KGLIPLIRSA-N 239.407 1.543 0 40 BDAB in-vitro O=C(COc1ccccn1)NCc1cccs1 47824111 JSHCOHOUKBOAJV-UHFFFAOYSA-N 248.307 1.838 0 40 BDAB O=C(Cn1cccn1)N1CCCCCCC1 58308904 KKENPLZTTOZZDD-UHFFFAOYSA-N 221.304 1.676 0 40 BDAB CC[C@H](C)NC1(C(=O)O)Cc2ccccc2C1 38066553 OJKAZCHSOPWDBR-JTQLQIEISA-N 233.311 1.997 0 40 BDAB CN(Cc1ccccc1)C(=O)c1cnccn1 12976590 PKBDHZAXDDUZCU-UHFFFAOYSA-N 227.267 1.749 0 40 BDAB O=C([C@H]1CC=CCC1)N1CCSCC1 49213555 FYSVMDWJZQFXCV-JTQLQIEISA-N 211.330 1.918 0 40 BDAB O=C(Cc1ccc(F)cc1)NCCc1c[nH]cn1 13591604 XXAKSUPHXJYDRB-UHFFFAOYSA-N 247.273 1.450 0 40 BDAB O=C(O)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O 6225618 ANLNOUYHIMXGKJ-SECBINFHSA-N 239.658 1.778 0 40 BDAB COCCN(CCOC)Cc1c(C)noc1C 60992404 JFEOYADSGYUKIV-UHFFFAOYSA-N 242.319 1.386 0 40 BDAB CC[C@H](NC(N)=O)C(=O)Nc1ccc(C)c(C)c1 14112879 SPNZULKOKXYBSV-NSHDSACASA-N 249.314 1.689 0 40 BDAB C1CC[C@@H](CCOC[C@@H]2CCCO2)NC1 14632319 POLNDYKRIKKWTI-RYUDHWBXSA-N 213.321 1.714 0 40 BDAB in-vitro COc1cc(C)ccc1O[C@@H]1CCNC1 14632249 VHXHWUOFRGRECH-SNVBAGLBSA-N 207.273 1.744 0 40 BDAB Oc1nnc(-c2ccccc2)c2[nH]cnc12 8915002 XPFWONHBZAZAQW-UHFFFAOYSA-N 212.212 1.726 0 40 BDAB CNC(=O)[C@@H](C)Sc1ccc(OC)cc1 22509417 FXZLCUVFXPCKNU-MRVPVSSYSA-N 225.313 1.922 0 40 BDAB Oc1cccc(CNC[C@H]2CCCO2)c1 19963853 VLBYNOOZNKFCDJ-GFCCVEGCSA-N 207.273 1.661 0 40 BDAB CCOCC(=O)OCCc1scnc1C 97061677 KAJMKAKPLHGHBO-UHFFFAOYSA-N 229.301 1.574 0 40 BDAB CCOC(=O)c1cc(C(=O)O)nn1CC(C)C 408717463 BBUCEGALVNPCJK-UHFFFAOYSA-N 240.259 1.414 0 40 BDAB COC(=O)C[C@@H](C)NCCc1ccccc1 35748253 IAXUABQEBZQZRK-LLVKDONJSA-N 221.300 1.770 0 40 BDAB O=C1CC[C@@]2(O1)OC(=O)c1ccccc12 32527 ZKEVGLUAKGKGMO-LLVKDONJSA-N 204.181 1.347 0 40 BDAB biogenic,in-vitro C[C@H](C1CC1)N(C(=O)[C@H]1CCC(=O)N1)C1CC1 78555036 HOZLWKHHMUQCHZ-LDYMZIIASA-N 236.315 1.055 0 40 BDAB O=C(O)C1=NCCNC(c2ccccc2)=C1 34798088 NORYSQDDGDGIHU-UHFFFAOYSA-N 216.240 1.156 0 40 BDAB CC(=O)c1ccc([C@H]2CCS(=O)(=O)C2)cc1 75844571 WLOSVQSBDYEVLT-LBPRGKRZSA-N 238.308 1.791 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](N)[C@H]1C2 216078544 WDLJVXLPYIOWOZ-HRDYMLBCSA-N 212.293 1.343 0 40 BDAB CNC(=O)c1ccc(SCCC(C)C)nn1 74768199 NCHUXOCQRWVHHZ-UHFFFAOYSA-N 239.344 1.974 0 40 BDAB CCN(CC)c1cc(O[C@@H]2CCNC2)ncn1 79440208 VDXNECSUJPQOLY-SNVBAGLBSA-N 236.319 1.064 0 40 BDAB Cc1nc(NC(=O)CCC(F)(F)F)n(C)n1 183701733 PCYKLNQTTJSMRR-UHFFFAOYSA-N 236.197 1.405 0 40 BDAB OCc1ccn(Cc2ccc(F)cc2)n1 217690036 QMJLAZVZNKQICZ-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB Cc1nc2c(NC[C@@H]3CCCO3)ncnc2[nH]1 40714289 OQQCAJXCPICUFS-QMMMGPOBSA-N 233.275 1.252 0 40 BDAB CC(C)COC(=O)COc1cccc(N)c1 48671359 RPYQTOZMAFVJPM-UHFFFAOYSA-N 223.272 1.847 0 40 BDAB CCn1nccc1CNc1ncnc2[nH]ncc12 41121069 QHDQDYUBMHQKCM-UHFFFAOYSA-N 243.274 1.181 0 40 BDAB COC(=O)[C@H]1C[C@@H](C)Nc2c1cnn2C(C)C 225812952 DFKHNFQOKJMYOH-BDAKNGLRSA-N 237.303 1.925 0 40 BDAB COC(=O)c1cc(F)c(-n2cccn2)cc1N 42684268 RNIRMXZVDHZZSY-UHFFFAOYSA-N 235.218 1.380 0 40 BDAB COCC(=O)NCCOc1ccc(C)cc1C 225167945 HWCUVQVIXNVZBA-UHFFFAOYSA-N 237.299 1.445 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1COCCO1 47954150 PSNOWUPTWRIQSD-VWYCJHECSA-N 227.304 1.097 0 40 BDAB CCNC(=O)NCC[C@H](O)C(C)(C)C 75157847 WKLILSQADPDJAZ-QMMMGPOBSA-N 202.298 1.103 0 40 BDAB O=C(O)c1ccc(-n2cc(CF)nn2)cc1 225808963 HCVONDGGQKNIBL-UHFFFAOYSA-N 221.191 1.435 0 40 BDAB COC(=O)Cn1cnc(-c2ccccc2)n1 85385428 IDORUJZTFYLTGS-UHFFFAOYSA-N 217.228 1.118 0 40 BDAB CSc1ccc(CNC(=O)[C@@H](C)O)cc1 191052511 FIILTLQTSKHMJY-MRVPVSSYSA-N 225.313 1.406 0 40 BDAB CCCNC(=O)c1cn(C)c2ccccc2c1=O 196356883 SPCCWXXZYROEOW-UHFFFAOYSA-N 244.294 1.678 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@@H]1c1ccc(N)cc1 96510114 UZKLJPAJSHIEBM-NXEZZACHSA-N 211.286 1.169 0 40 BDAB CCN1CCOc2ccc(C(=O)O)cc2C1 96517143 XWHQNNMPKUJYFL-UHFFFAOYSA-N 221.256 1.599 0 40 BDAB CC(=O)Nc1nc2c(Cl)ncnc2s1 96511276 MDWMCGPLZQCVHG-UHFFFAOYSA-N 228.664 1.698 0 40 BDAB COC(=O)c1cnc(C)nc1C1CCNCC1 96517128 BKGPGGMLKVNBQZ-UHFFFAOYSA-N 235.287 1.039 0 40 BDAB COc1ccc(CN2CCCNCC2)c(C)c1 96523653 LYFFUPSWQPZWRC-UHFFFAOYSA-N 234.343 1.799 0 40 BDAB CCn1nccc1CNc1cn(C)nc1OC 256051050 HMWRENCJQWRYPJ-UHFFFAOYSA-N 235.291 1.257 0 40 BDAB COCCC(=O)Nc1ncnn1C(C)(C)C 283131124 VZTRWEJRWROCHS-UHFFFAOYSA-N 226.280 1.008 0 40 BDAB Cc1nnsc1C(=O)NCc1cnoc1C 575604600 ABSBUSCTHRMASD-UHFFFAOYSA-N 238.272 1.073 0 40 BDAB O=C(CC1CCCC1)NCC1(CO)CC1 49461647 MBZLGYCRXITCPO-UHFFFAOYSA-N 211.305 1.455 0 40 BDAB CCc1ccc(C(=O)N2CC[C@@H](CNC)C2)o1 91762658 QCBUKEFNBBOGCS-JTQLQIEISA-N 236.315 1.524 0 40 BDAB Cc1ccnc(N2CC(=O)N[C@@H]3CCCC[C@@H]32)n1 95412253 PQTLQUKZNBAUIO-MNOVXSKESA-N 246.314 1.032 0 40 BDAB CCOC(=O)[C@@H](C)N1CCS[C@@H](C)CC1 192168586 NEROHGVBNVQVJF-VHSXEESVSA-N 231.361 1.765 0 40 BDAB CCN(C[C@H](C)C(=O)O)C(=O)[C@H]1C[C@@H]1C1CC1 95989511 XJNPCSPKJWDWMT-GDPRMGEGSA-N 239.315 1.602 0 40 BDAB CC1CC(C(=O)NC(C)(C)c2ncccn2)C1 1353446187 HPTFLFHYMGHUPP-UHFFFAOYSA-N 233.315 1.874 0 40 BDAB O=C(Nc1nnc(-c2ccno2)o1)C1CC1 12234482 KILOCYFJAQELQC-UHFFFAOYSA-N 220.188 1.073 0 40 BDAB CCn1cc([C@H]2CCCN2CC(=O)O)cn1 12398651 RQGZMMXUSAMWDQ-SNVBAGLBSA-N 223.276 1.125 0 40 BDAB O=C(O)[C@@H](c1cccs1)N1CCCC1 16764552 QAENKTIFBRBIPV-SECBINFHSA-N 211.286 1.970 0 40 BDAB CCOC(=O)C1(N)Cc2cc(F)c(F)cc2C1 32754985 XNJILSPXWDWBQP-UHFFFAOYSA-N 241.237 1.324 0 40 BDAB Cc1ccc(C)c([C@@H](O)Cn2cnnc2)c1 95438551 KCJYTILHSPOPBP-LBPRGKRZSA-N 217.272 1.629 0 40 BDAB O=c1c2ccccc2n2nncc2n1CC1CC1 2087044170 VABDXBPPBCRANL-UHFFFAOYSA-N 240.266 1.454 0 40 BDAB Cc1cc(C=O)c(C)n1NC(=O)c1ccncc1 13633509 CNYRNRMQJFBVOU-UHFFFAOYSA-N 243.266 1.696 0 40 BDAB NC[C@H](C(=O)O)c1cccc2ccccc12 44196537 ZWJNCOMXRFGWCT-LBPRGKRZSA-N 215.252 1.967 0 40 BDAB in-vitro C[C@@H](C(=O)Nc1ccccc1F)S(C)(=O)=O 40105211 FHENBRJKPSIMAM-ZETCQYMHSA-N 245.275 1.197 0 40 BDAB CC1=NNC(=O)[C@@H]1Cc1ccccc1C 100127830 DSJFMJFUMJPSEQ-LLVKDONJSA-N 202.257 1.659 0 40 BDAB CC(C)(C)NC(=O)c1ccc(NC(N)=O)cc1 40460735 COIKXEDVPWLEKC-UHFFFAOYSA-N 235.287 1.706 0 40 BDAB CCCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100622147 KHDUOMPZLGJNQN-MMWGEVLESA-N 237.299 1.426 0 40 BDAB OCn1ncn(-c2ccccc2)c1=S 162498 SWFDWVVMDCPISH-UHFFFAOYSA-N 207.258 1.353 0 40 BDAB COC(=O)c1ccc(CN2CCC(N)CC2)cc1 20521516 KUIDDESDPMEVCM-UHFFFAOYSA-N 248.326 1.396 0 40 BDAB CC(C)Nc1nc(NC(C)C)nc(N(C)C)n1 856857 YVOCENWGCCYARJ-UHFFFAOYSA-N 238.339 1.578 0 40 BDAB O=C(O)C[C@@](O)(c1ccccc1)C1CC1 32010620 UZPRCDDDTTZRRE-GFCCVEGCSA-N 206.241 1.759 0 40 BDAB in-vitro C/C=C(\Cl)C(OC(C)=O)OC(C)=O 1562439 BFOBJYQJVNMLEE-DAXSKMNVSA-N 206.625 1.581 0 40 BDAB N=C(N)NCCNc1c(Cl)cccc1Cl 1846297 YDDRXDOPBABLRB-UHFFFAOYSA-N 247.129 1.888 0 40 BDAB in-man COC(=O)c1cncc(C(=O)OC)c1Cl 96675791 QGNVACJSCSISDG-UHFFFAOYSA-N 229.619 1.308 0 40 BDAB CC(=O)Nc1ccc(C)cc1[C@@H]1COC(=O)C1=N 101515992 HSHIDRJSJRNNEU-JTQLQIEISA-N 246.266 1.614 0 40 BDAB C[n+]1ccccc1[C@@H](O)Cc1ccncc1 4934579 DNNWJRSKKYUWBA-ZDUSSCGKSA-N 215.276 1.182 0 40 BDAB OCCCNC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2 6331944 DNPQQQFJJGOMLN-UTLUCORTSA-N 228.361 1.022 0 40 BDAB Cc1ccc(-n2[nH]c(C)c(C=O)c2=O)cc1C 6859472 XGMHWNUWJIFQBO-UHFFFAOYSA-N 230.267 1.903 0 40 BDAB C[C@H]1CC(=O)N=C(SC(=O)C(F)(F)F)N1 6932478 MSFNGXBNQOZRBM-VKHMYHEASA-N 240.206 1.073 0 40 BDAB O=C(O)C1=C[C@H]2C[C@H]1[C@@H]1C[C@H](C(=O)O)C[C@@H]21 104145965 LQAQTVXMFLCODV-ZEBDFXRSSA-N 222.240 1.374 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@H]2C[C@@H]21 100667995 VXIIZQXOIDYWBS-CSMHCCOUSA-N 227.260 1.469 0 40 BDAB C[C@@H](N)c1ccccc1NS(C)(=O)=O 22222070 SJZIIPAYWDGZCB-SSDOTTSWSA-N 214.290 1.078 0 40 BDAB in-vitro CC1=NN(c2nc(C)cc(C)n2)C(=O)C1 16776764 OAPBOQRKEINXTQ-UHFFFAOYSA-N 204.233 1.206 0 40 BDAB in-vitro C[C@@H](CN)C(=O)Nc1cccc(OC(F)F)c1 54339043 DQZVFVNZODHLFX-ZETCQYMHSA-N 244.241 1.821 0 40 BDAB Nc1cc(-c2ccc3c(c2)OCO3)no1 12394518 QIMPVJDGPDRENJ-UHFFFAOYSA-N 204.185 1.653 0 40 BDAB FC(F)(F)c1cccc(O[C@H]2CCNC2)n1 51868741 IJCPVGYNFBCNRN-ZETCQYMHSA-N 232.205 1.841 0 40 BDAB O=C(O)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1 1459352 LEZUBRNOWKMKJV-NSHDSACASA-N 249.266 1.180 0 40 BDAB CCN(CC)C(=O)c1ccc(CNC(=N)N)cc1 57887477 GGCVEGRQXFPTOC-UHFFFAOYSA-N 248.330 1.152 0 40 BDAB CN1CCCN(c2ccc(Cl)nn2)CC1 13491010 LRAQITPFWFDXRM-UHFFFAOYSA-N 226.711 1.272 0 40 BDAB CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2 4299143 VVZPWIBZIOPBLT-UHFFFAOYSA-N 235.239 1.619 0 40 BDAB CN(Cc1cccnc1)C(=O)n1ccnc1 65518205 QOOBEWVXSOXCMW-UHFFFAOYSA-N 216.244 1.378 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1cnn(C)c1C)CC(=O)N2 6412632 FBEBXGFOKKJTAQ-MRVPVSSYSA-N 245.286 1.234 0 40 BDAB O=C(O)C1CN(Cc2ccc(Cl)cc2)C1 4502814 CIGFGPCMKDFZCT-UHFFFAOYSA-N 225.675 1.856 0 40 BDAB CNCc1nc2cc(Cl)ccc2n1C 20220267 DDHTUTQCIFIMSP-UHFFFAOYSA-N 209.680 1.946 0 40 BDAB CC(C)N1CCN(c2ccc(C(=O)O)cc2)CC1 6858926 TVFABCRYJXZFKI-UHFFFAOYSA-N 248.326 1.915 0 40 BDAB in-vitro NC(=O)[C@@H](OC(=O)c1ccccc1)c1ccco1 67191228 GWGNGXHWBGCHLD-NSHDSACASA-N 245.234 1.663 0 40 BDAB COc1cccc(NC(=S)NCCCO)c1 7526344 HDNPKMOUHOSRLG-UHFFFAOYSA-N 240.328 1.364 0 40 BDAB CC(C)S(=O)(=O)NCC(=O)c1ccccc1 18201066 SIIRCMLLIJXUJM-UHFFFAOYSA-N 241.312 1.197 0 40 BDAB CC1(C)CN2CCNC[C@@H]2c2ccccc21 19789150 SABHPMOMOJRGIF-CYBMUJFWSA-N 216.328 1.924 0 40 BDAB O=C(O)[C@H](O)c1ccc(Cl)cc1F 84193589 HBKBYSVGPUCTEK-SSDOTTSWSA-N 204.584 1.597 0 40 BDAB in-vitro COc1cc(F)cc(CNC(=O)NC2CC2)c1 93886324 PZXLUDBFFNRXLC-UHFFFAOYSA-N 238.262 1.796 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1O 71790365 SWYKJBCLLWWIHE-DTWKUNHWSA-N 215.293 1.672 0 40 BDAB in-vitro C[C@@H](CO)SCC(=O)NC1CCCC1 96430336 BUPDPMZFXPKGON-QMMMGPOBSA-N 217.334 1.159 0 40 BDAB CN[C@@H](C(N)=O)c1ccccc1C(F)(F)F 37869972 GRGDJLLKWJRZGA-MRVPVSSYSA-N 232.205 1.451 0 40 BDAB C=CC(=O)NC1C[C@@H]2CCC[C@H](C1)N2C 83846984 JFNLPKAISYDVJE-FGWVZKOKSA-N 208.305 1.304 0 40 BDAB C[C@@H]1[C@H](N)CC(=O)N1Cc1ccccc1 84367767 WAOBUUMLISOCEV-MWLCHTKSSA-N 204.273 1.135 0 40 BDAB CS[C@H]1CCC[C@H]1N(C)CCn1cncn1 76146984 NJXXGWDQBDHXFI-MNOVXSKESA-N 240.376 1.494 0 40 BDAB CO[C@@H](C)CCNC(=O)[C@@H](O)c1ccccc1 95450360 SIMOATFGVVMNRV-JQWIXIFHSA-N 237.299 1.261 0 40 BDAB Cc1ccccc1S(=O)(=O)CCCO 73242688 VJYWEWTYYCKJMZ-UHFFFAOYSA-N 214.286 1.151 0 40 BDAB CCC[C@](C)(CO)NCc1cccn1C 78989852 HXAGQHXFCHSFPE-GFCCVEGCSA-N 210.321 1.666 0 40 BDAB C[C@H](CC(=O)O)NC(=O)[C@H](C)Cc1ccccc1 95970361 SZKJSCXJBNZRNA-GHMZBOCLSA-N 249.310 1.845 0 40 BDAB O=C(Cn1cccn1)N[C@@H]1C[C@@H]1c1ccccc1 95954994 SAHKRKNHBNOLSU-CHWSQXEVSA-N 241.294 1.555 0 40 BDAB CC(C)(C)C(=O)Nc1ccc(OCC(=N)N)cc1 79112072 XYYALBOCOHEBLG-UHFFFAOYSA-N 249.314 1.986 0 40 BDAB NS(=O)(=O)C[C@H]1C[C@H]1Cc1ccccc1 1554693361 AIZIOPPWEPEQEX-GHMZBOCLSA-N 225.313 1.154 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@@H]2N)cc1OC 216411824 IKTSEWAJPWGXLC-MNOVXSKESA-N 236.315 1.060 0 40 BDAB Cc1c(CNCc2ccco2)cnn1C 20351179 CTNJNJXJIDHPGD-UHFFFAOYSA-N 205.261 1.611 0 40 BDAB CC(C)S(=O)(=O)c1cccc(NN)c1 39320737 FTIYDURIUQFSFT-UHFFFAOYSA-N 214.290 1.154 0 40 BDAB COc1cc(C(=O)O)c(C(=O)O)c(C)c1OC 3843502 RFWPNYKNNZXUGH-UHFFFAOYSA-N 240.211 1.409 0 40 BDAB biogenic CN[C@H](C(=O)OC)c1ccccc1Cl 37396279 MPBMOVUTKHXLRI-VIFPVBQESA-N 213.664 1.774 0 40 BDAB CNc1cc(C[C@H]2CCCN(C(C)=O)C2)ncn1 72381535 FVZYAWCHTNOXTK-LLVKDONJSA-N 248.330 1.319 0 40 BDAB CN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1cccnc1 70272163 DZKXRNBWFJVITH-KOLCDFICSA-N 234.255 1.076 0 40 BDAB CN[C@H]1CCCC[C@@H]1N(C(C)=O)C(C)C 79438170 LNXWSIFVLXPWFU-RYUDHWBXSA-N 212.337 1.774 0 40 BDAB CN[C@@H](CO)c1cc(Br)ccc1F 38121227 WAKKKEJVCCGCLI-VIFPVBQESA-N 248.095 1.841 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CNCC[C@H]1C2 39093705 IBVSYGIDMGKDQZ-GZMMTYOYSA-N 212.293 1.263 0 40 BDAB CNc1ccc([C@@H]2CCCN2C=O)c(C)n1 72219087 DBCDFCDPWHXRKM-NSHDSACASA-N 219.288 1.725 0 40 BDAB O=C1CCc2cc(N3CCOCC3)ccc21 38518579 KOKWAPWBFRGMKH-UHFFFAOYSA-N 217.268 1.652 0 40 BDAB COc1ccc(C2=NO[C@@H](CO)C2)cc1 34612219 VLLYRDLFJWFLGB-SNVBAGLBSA-N 207.229 1.181 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N(C)C)cc1 32971899 RFACCMFNOXHUIL-JOYOIKCWSA-N 246.310 1.983 0 40 BDAB CCCNCC1(COC2CCOCC2)CC1 217796612 KCMRPIZKNGBBAS-UHFFFAOYSA-N 227.348 1.962 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)nn2C)c(O)c1 72338210 GXFLNDNTNMPYHF-UHFFFAOYSA-N 246.270 1.269 0 40 BDAB CN(Cc1ccccc1)C[C@@H]1CCCN1CCO 79414102 RSXMOGVTLJQRHR-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB CCCNC(=O)COc1cc(C)nc(C)c1C 521396178 PNEDNBVXOCDQOD-UHFFFAOYSA-N 236.315 1.912 0 40 BDAB Cc1ccc(CN2CCNC[C@H]2C)cc1 41213209 BOMNRYDGBCNOIT-GFCCVEGCSA-N 204.317 1.789 0 40 BDAB N=C1O[C@@H]2CSC[C@H]2N1C(=O)c1ccco1 138257953 SLPWGOGGROBKKO-HTRCEHHLSA-N 238.268 1.171 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccccc1F 96510018 QOZCXRWFZDRLCL-SNVBAGLBSA-N 232.276 1.294 0 40 BDAB O=Cc1cn(CCc2ccccc2)cn1 107368474 JANNNSREBOLUIJ-UHFFFAOYSA-N 200.241 1.938 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2cccc(N)c2C)C1 45953570 VSYZLBLNZYTZPU-SECBINFHSA-N 248.282 1.103 0 40 BDAB C[C@@H]1COCCN1C(=O)Cc1ccccc1 40634054 WHQOGOHHAYEPTO-LLVKDONJSA-N 219.284 1.476 0 40 BDAB CCCCNC(=O)c1cnc(C2CC2)nc1 222591548 UCRPKIBWHNIJRQ-UHFFFAOYSA-N 219.288 1.884 0 40 BDAB CCOCC(=O)Nc1cc(N)ccc1C 20157060 LXHIZPJBWQTBND-UHFFFAOYSA-N 208.261 1.552 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)Nc1ccncc1 89938212 XDVWQVFSHZWNSK-SNVBAGLBSA-N 234.303 1.249 0 40 BDAB CC(C)(O)CN1C(=O)c2ccc(F)cc2C1=O 89761694 QXLQZXWJXOQSNU-UHFFFAOYSA-N 237.230 1.193 0 40 BDAB COc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1 143693151 DNJDMHPYOOOEIJ-VHSXEESVSA-N 216.240 1.165 0 40 BDAB Cc1cc(C(=O)OCCCC(N)=O)ccc1F 96459815 PSNUZVRGSJPYCA-UHFFFAOYSA-N 239.246 1.556 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccsc1 95942464 SKHDMTAEEVBFQP-RKDXNWHRSA-N 211.286 1.224 0 40 BDAB CCn1nc(C)cc1NCc1c(C)cnn1C 256051787 KMRDZDQPNDSQCC-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1nc(-c2ncc[nH]2)cc([C@@H]2CCCN2C)n1 257230059 GAPJDKQGKXOAEL-LBPRGKRZSA-N 243.314 1.942 0 40 BDAB CO[C@H]1CCOC2(C1)CN(C(=O)CC(C)C)C2 575405317 SAIMLYOOWLGTCO-NSHDSACASA-N 241.331 1.439 0 40 BDAB Fc1ccc2ncnc(N3C[C@H]4C[C@H]3CO4)c2c1 585149316 JXCFTFQEIVDUNY-VHSXEESVSA-N 245.257 1.746 0 40 BDAB c1cncc(CNCCn2cccn2)c1 42351689 QCGHHGCBICBXCV-UHFFFAOYSA-N 202.261 1.068 0 40 BDAB OCCN1N=C(C(F)(F)F)[C@H]2CCC[C@H]21 685936513 CJOPMEYIFRXNJZ-NKWVEPMBSA-N 222.210 1.381 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)C(C)C 57490895 VJCYCVYJCQUGCS-UHFFFAOYSA-N 201.266 1.212 0 40 BDAB CNC(=O)Cn1ccc2cc(OC)ccc21 65523428 FMSCEHOLVLZCDN-UHFFFAOYSA-N 218.256 1.396 0 40 BDAB Nc1cc(Br)n(CC(F)(F)F)n1 953061408 RZCLYNBIGGHSBL-UHFFFAOYSA-N 244.014 1.790 0 40 BDAB CCCCN(C)c1ccnc(N(C)C)n1 77210379 LPZASMOICCVKAD-UHFFFAOYSA-N 208.309 1.779 0 40 BDAB CCN(CC)C(=O)CSCc1cnn(C)c1 95433609 UGROIOKDJKGEDK-UHFFFAOYSA-N 241.360 1.522 0 40 BDAB NC(=O)C1(c2ccc(Br)cn2)CC1 95803034 OURVNSLCBQJNLE-UHFFFAOYSA-N 241.088 1.361 0 40 BDAB CCS(=O)(=O)c1ccc(Cl)cc1C=O 82164661 WZLFJNOVMKSUQN-UHFFFAOYSA-N 232.688 1.946 0 40 BDAB in-vitro COC(=O)[C@@H]1C[C@@H]1C(=O)NC(C1CC1)C1CC1 95347372 UNMBVPPWOVMPTI-VHSXEESVSA-N 237.299 1.100 0 40 BDAB CCOC(=O)C(F)(F)C(F)(F)OC 201488780 NVUKMPFPCXHBKA-UHFFFAOYSA-N 204.119 1.424 0 40 BDAB COC(=O)CN1C(=O)CCc2ccccc21 20431300 LLDAHQNFXUWTLZ-UHFFFAOYSA-N 219.240 1.139 0 40 BDAB in-vitro Cc1ccc(C(=O)NCCN2CCCCC2)cn1 5547521 SVOFDJVSNCKAOE-UHFFFAOYSA-N 247.342 1.606 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@H]1CCc2ccccc21 12888078 UMLNSXBLNMTHAV-RNCFNFMXSA-N 246.310 1.315 0 40 BDAB CNC(=S)NCCc1ccc(O)cc1 16958044 DSTCGDAMRYMEAV-UHFFFAOYSA-N 210.302 1.029 0 40 BDAB Cn1nccc1-c1cccc(C2CCNCC2)n1 205690390 GGSRHBYQOIPCGO-UHFFFAOYSA-N 242.326 1.949 0 40 BDAB CC(C)CN(CC(C)C)C(=O)/C=C/C(=O)O 1685968 GUFCEUNDGJTVJN-AATRIKPKSA-N 227.304 1.768 0 40 BDAB Cc1n[nH]c(C)c1C(=O)N[C@H]1CCC[C@H]1F 585386046 PUUJHLBYUIHRHB-BDAKNGLRSA-N 225.267 1.647 0 40 BDAB Cc1ccc(C)c(C(=O)N2CC[C@@H](N)C2)c1 50228695 VUNHNOCMQHYTNC-LLVKDONJSA-N 218.300 1.477 0 40 BDAB CCOc1ccc(-n2cc(C(=O)O)nn2)cc1 20216546 VWRYLLXUYOWNOC-UHFFFAOYSA-N 233.227 1.364 0 40 BDAB COc1cc(N)ccc1N1CCOC1=O 20213156 PCNPNIYZSBXYEY-UHFFFAOYSA-N 208.217 1.234 0 40 BDAB in-vitro CC(C)N1CCN(c2cccc(N)c2)CC1 20265089 SDZISYKRUUHPRE-UHFFFAOYSA-N 219.332 1.799 0 40 BDAB in-vitro CNC(=O)NC(=O)[C@H](C)Nc1cccc(C)c1 20303060 WMPXGKKLTYQXJQ-VIFPVBQESA-N 235.287 1.251 0 40 BDAB CC(C)NC[C@@H](O)COc1cccc2c1C=CC2 389 MPGBPFMOOXKQRX-CYBMUJFWSA-N 247.338 1.994 0 40 BDAB in-man CCNC(=O)N1CCC[C@@H](c2n[nH]c(C)n2)C1 96013232 LKKQZOHXRQGWNB-SECBINFHSA-N 237.307 1.022 0 40 BDAB CC(=O)N(CCC(=O)O)Cc1ccccc1 32013823 IHCHOLAAQUZREU-UHFFFAOYSA-N 221.256 1.510 0 40 BDAB in-vitro Cc1cccc(CSC[C@H](N)CO)c1 2560028 SDMOOWMMYVBYLQ-LLVKDONJSA-N 211.330 1.548 0 40 BDAB CC(C)(C)CC(=O)N1CCC2(CC1)OCCO2 32787131 RDJCENKQLQQNMF-UHFFFAOYSA-N 241.331 1.788 0 40 BDAB Cc1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1 51753122 QHLSATVWZVGPFW-UHFFFAOYSA-N 244.250 1.367 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)Cc2ccco2)on1 32817665 AGLZMLYCJIYDTF-QMMMGPOBSA-N 234.255 1.937 0 40 BDAB CC(=O)c1csc(NC(=O)c2ccncc2)n1 41907197 YGLQKPOVEWROLW-UHFFFAOYSA-N 247.279 1.993 0 40 BDAB CCONC(=O)c1ccc(-n2cccn2)cc1 22874845 RCMBUKIMWMLJSD-UHFFFAOYSA-N 231.255 1.554 0 40 BDAB COc1ccccc1-c1c(CN(C)C)noc1N 26512533 WJBWRVYZVPCEHF-UHFFFAOYSA-N 247.298 1.994 0 40 BDAB CC1(C)O[C@@]2(C)CC[C@H]1[C@@H](O)[C@H]2N1CCCC1 104222286 QKGZDMXHXCXTMP-SFTQSGBHSA-N 239.359 1.789 0 40 BDAB C[C@@H](OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(N)=O 104675157 DFXKEDVLMBGDNH-KATARQTJSA-N 225.288 1.230 0 40 BDAB CCOC(=O)c1cccc(OC)c1OC 34077576 MMIYZAMZODWWEB-UHFFFAOYSA-N 210.229 1.881 0 40 BDAB O=S(=O)(c1ccc(F)cc1)C1CCNCC1 34163408 WUWFTIGTTQLIMI-UHFFFAOYSA-N 243.303 1.351 0 40 BDAB in-vitro CC(=O)N[C@@H]1C(=O)N(C)c2ccc(C)cc21 102486737 NPDHDBVDIKXBDI-NSHDSACASA-N 218.256 1.149 0 40 BDAB CC(=O)NCc1ccccc1CN1CCCC1 52399625 CCPXFOOANDNSEE-UHFFFAOYSA-N 232.327 1.919 0 40 BDAB CCOC(=O)c1cc(=O)cc(C(F)(F)F)o1 12410671 FYXIISBMNMHSFB-UHFFFAOYSA-N 236.145 1.835 0 40 BDAB Cc1ccc2c(c1)O[C@H](C)C(=O)N2CCC(=O)O 57768301 UDQOLDMSBHSSME-SECBINFHSA-N 249.266 1.584 0 40 BDAB CNC(=O)CN1CCC[C@H]1Cc1ccccc1 25358755 KLCMVGFCKDYMJP-ZDUSSCGKSA-N 232.327 1.440 0 40 BDAB CC[C@@]1(c2ccc(C)cc2)CC(=O)NC1=O 34975146 IOHDQQKVEJHTAZ-ZDUSSCGKSA-N 217.268 1.689 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H](F)CC[C@H]1C(=O)O 107256682 VRAVGIAPUYVLMZ-SFYZADRCSA-N 247.266 1.809 0 40 BDAB Cc1cc(C(=O)CN2CCOCC2)c(C)n1C 26103489 HIUXVVFXYABVLO-UHFFFAOYSA-N 236.315 1.157 0 40 BDAB CC[C@@H](Sc1nccn1C)C(=O)O 10382581 UQPJZFOMRSFFCO-ZCFIWIBFSA-N 200.263 1.375 0 40 BDAB COCCNC(=O)c1coc(Br)c1 58306219 JPUXGUUXZCXEEM-UHFFFAOYSA-N 248.076 1.418 0 40 BDAB Cc1ccc(C)c(C(=O)NC[C@@H](C)O)c1 12973872 MJVZCJLJMWCKAG-SNVBAGLBSA-N 207.273 1.414 0 40 BDAB CN(C)c1ccc(NC(=O)[C@H]2CCOC2)nc1 49475610 GICPPWLUPSXEEE-VIFPVBQESA-N 235.287 1.123 0 40 BDAB O=c1[nH]c(Cl)nc2c1cnn2-c1ccccc1 8603160 GMXPVUMJGVSVLG-UHFFFAOYSA-N 246.657 1.762 0 40 BDAB COC[C@H](C)NC(=O)CSc1ccccn1 39611457 LFVUDHFYOSWSPR-VIFPVBQESA-N 240.328 1.325 0 40 BDAB O=C(O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 4505134 FFHKAMWMJDAWMZ-SECBINFHSA-N 225.631 1.918 0 40 BDAB in-vitro Cc1c(N)cccc1C(=O)N1CCOCC1 8703639 UYGPWJXLWMROQH-UHFFFAOYSA-N 220.272 1.050 0 40 BDAB in-vitro CC(C)CNC[C@H]1CN(CC(C)C)CCO1 6550643 JYLDLRCXCSIDDJ-ZDUSSCGKSA-N 228.380 1.589 0 40 BDAB COc1cc(C)ccc1O[C@H]1CCNC1 14632250 VHXHWUOFRGRECH-JTQLQIEISA-N 207.273 1.744 0 40 BDAB CSC[C@H](C)C(=O)Nc1cc(C)n[nH]1 71904773 CGBYVBRMCSKEGI-LURJTMIESA-N 213.306 1.656 0 40 BDAB CC(=O)NCC(=O)Nc1nccc2sccc12 97141731 NVCXZXFDJUUVAU-UHFFFAOYSA-N 249.295 1.371 0 40 BDAB C[C@H](C[S@@](C)=O)N(C)CCc1cccs1 97109134 NKLLZAOSKUCWNR-BMIGLBTASA-N 245.413 1.989 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2CCNC[C@@H]21 76685824 DJXLGFSOLWLQJM-MNOVXSKESA-N 240.347 1.995 0 40 BDAB CC[C@H](SC)C(=O)N[C@@H]1CCCC[C@@H]1O 95441354 DDUGSMSRKOFSLZ-UTLUCORTSA-N 231.361 1.548 0 40 BDAB CC(=O)N1CCCN(C)c2ccccc21 78150807 ZBPUCPPRTZMFLB-UHFFFAOYSA-N 204.273 1.879 0 40 BDAB CSC[C@H](C)C(=O)NCC1(O)CCC1 73877901 MKNDCPMNBNKLRY-QMMMGPOBSA-N 217.334 1.017 0 40 BDAB COC(=O)c1ccc2c(c1)[C@]1(CCC2)CCN1 306145387 CYZRVWBRMOEOLR-AWEZNQCLSA-N 231.295 1.998 0 40 BDAB CCN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21 20798444 QRORNAOHSBPQAJ-GFCCVEGCSA-N 244.294 1.658 0 40 BDAB CCOCCCNC(=O)c1ccoc1C 61477245 HDAIQXJSFUOUMP-UHFFFAOYSA-N 211.261 1.744 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccccc2)[C@@H]1CN 70534472 BKXMYRRMVPQVMI-DGCLKSJQSA-N 232.327 1.886 0 40 BDAB CCCCNC(=O)Cn1cccc1C=O 33508747 KMYNADRAMAWSBL-UHFFFAOYSA-N 208.261 1.217 0 40 BDAB C[C@]1(O)CCNC[C@H]1N1CCc2ccccc2C1 306046590 TVUPGFUXRDARBK-CABCVRRESA-N 246.354 1.158 0 40 BDAB CC(C)Cn1nnc(C(=O)O)c1Br 217902538 FBGNIYVWZLCVBP-UHFFFAOYSA-N 248.080 1.395 0 40 BDAB CNC(=O)c1ccc(N)c2ccccc12 72227014 KWUZOKMSHSQUTN-UHFFFAOYSA-N 200.241 1.782 0 40 BDAB CNC(=O)Nc1ccc2oc(C)nc2c1 121418392 DEPYFCKXJUHKCC-UHFFFAOYSA-N 205.217 1.888 0 40 BDAB Cc1cccc(CNC(=O)NC2CC2)c1 32794802 GBLOGOOJHIFZPK-UHFFFAOYSA-N 204.273 1.957 0 40 BDAB CC(C)(C)OC(=O)N1CCC(C)(C)[C@H](N)C1 84237581 FPIXELZFBGBCAO-SECBINFHSA-N 228.336 1.981 0 40 BDAB Cc1cnn(CCO[C@@H]2CCCCO2)c1 192839412 YOSGPCAWILHMAK-LLVKDONJSA-N 210.277 1.735 0 40 BDAB COC(=O)C[C@@H](C)N1C(=O)c2ccccc2C1=O 82237900 GQZYOUIAVAAILT-MRVPVSSYSA-N 247.250 1.234 0 40 BDAB C[C@H]1CNCCN1Cc1ccc2c(c1)OCO2 41263078 JPIRNFSXDKTULB-JTQLQIEISA-N 234.299 1.209 0 40 BDAB Cc1ccccc1[C@H](O)C1(CN)CCOCC1 85395887 MAAVPRROGNOKHH-ZDUSSCGKSA-N 235.327 1.784 0 40 BDAB CO[C@H]1CCCN[C@H]1Cc1ccccc1 238347972 ATAKUCPOMYNSBY-STQMWFEESA-N 205.301 1.996 0 40 BDAB CC(C)C(=O)N1C[C@H]2[C@H](O)CCC[C@H]2C1 96054565 SHPQMRGYSPGSGE-HBNTYKKESA-N 211.305 1.262 0 40 BDAB CC(C)N1CCc2nc(N)sc2CC1 238198627 QSIJHQVUCDVWPC-UHFFFAOYSA-N 211.334 1.534 0 40 BDAB Cc1cc(C)n2nc3c(c2n1)CN(C)CC3 94993249 SQVASDYARCKPFD-UHFFFAOYSA-N 216.288 1.334 0 40 BDAB CC(C)(C)c1cc(CN2CC[C@H](N)C2)n[nH]1 96523499 UHMFOWIZVOTWEQ-VIFPVBQESA-N 222.336 1.240 0 40 BDAB O=C(Cc1ccon1)Nc1ccc(C(=O)O)cc1 96479713 KPIUVVVSMLXOAV-UHFFFAOYSA-N 246.222 1.554 0 40 BDAB COc1c(C)cccc1CNCCCO 95094817 PBTUTXRXZPMYHM-UHFFFAOYSA-N 209.289 1.476 0 40 BDAB O[C@@H]1CNCC[C@]12CCCN2Cc1ccccc1 257298306 RLDJWVWHQRDLQE-HUUCEWRRSA-N 246.354 1.375 0 40 BDAB Cc1ccc(N[C@@]2(C)CCS(=O)(=O)C2)cc1 575419572 SOJCYKZWYJYYSF-LBPRGKRZSA-N 239.340 1.984 0 40 BDAB CC(C)(C)C(=O)NCCCn1ccccc1=O 60788066 OTWBMZIEOYMDFM-UHFFFAOYSA-N 236.315 1.401 0 40 BDAB CC(C)Cn1nnnc1-c1cccc(O)n1 685938469 UCHCCCJMUFLRDC-UHFFFAOYSA-N 219.248 1.097 0 40 BDAB Cc1cc(CN2CCOC(C)(C)C2)no1 65575405 GSYLZSZEJBRDPF-UHFFFAOYSA-N 210.277 1.594 0 40 BDAB COCCOCc1cc(C(=O)O)ccc1F 62761101 JIAQCDZCGINMFQ-UHFFFAOYSA-N 228.219 1.687 0 40 BDAB in-vitro COc1cc2ccc(C(=O)O)cc2cn1 167276650 JJENYJMSQOWKJN-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB Cc1[nH]ncc1[C@@H](C)NCc1cccnc1 95427026 FQCKFMWFBFXXDF-SECBINFHSA-N 216.288 1.964 0 40 BDAB CCNS(=O)(=O)c1ccc(OC)c(C)c1C 225407699 BYBSGJYHQQWQGW-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB C=CC(=O)O[C@@H](CC)O[C@@H](CC)OC(=O)C=C 103547446 BPUPTQUTGHCAHD-TXEJJXNPSA-N 242.271 1.934 0 40 BDAB in-vitro COc1ccc(-c2ccc(=O)n(C)n2)cc1 5388782 ZAOUGEAPPIJRRJ-UHFFFAOYSA-N 216.240 1.456 0 40 BDAB CCCCCNS(=O)(=O)c1ccccc1N 19385594 LPRGPPNSINUDQO-UHFFFAOYSA-N 242.344 1.737 0 40 BDAB COc1ccccc1C(=O)N1CCC(=O)CC1 19488704 QZYYBCGJGKYMGV-UHFFFAOYSA-N 233.267 1.500 0 40 BDAB CN1CCC2(CC1)CNCc1ccccc1O2 19588445 UCGGARLBZHETFL-UHFFFAOYSA-N 232.327 1.633 0 40 BDAB Cc1cc(-c2ccnn2C)nc([C@@H]2CCCN2)n1 205695680 HDOXFZPEYYPHMA-JTQLQIEISA-N 243.314 1.610 0 40 BDAB CN(C)C(=O)N1CCCCC[C@@H]1c1ncon1 155153551 DNLWETXECVHYOZ-SECBINFHSA-N 238.291 1.668 0 40 BDAB COCCN1CCC[C@@H]1C(=O)Nc1ccccc1 26931641 VMOFKUZZBVIEOA-CYBMUJFWSA-N 248.326 1.736 0 40 BDAB COc1ccnc(N(C)Cc2ccc(N)nc2)n1 135983476 PZFMZNUEQJJLCT-UHFFFAOYSA-N 245.286 1.099 0 40 BDAB O=C1NCCC12CCN(Cc1cccnc1)CC2 96046694 HBQNXBKJRIKYCJ-UHFFFAOYSA-N 245.326 1.184 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CNC2 100012237 HNINFCBLGHCFOJ-RKDXNWHRSA-N 212.293 1.358 0 40 BDAB C[C@H](O)c1ccc(Br)cn1 26895184 MFQDJRTUQSZLOZ-YFKPBYRVSA-N 202.051 1.897 0 40 BDAB C=CC(=O)N1CCN(Cc2cccs2)CC1 37828820 TWLCIBSZCOGLJP-UHFFFAOYSA-N 236.340 1.578 0 40 BDAB C[C@@]1(CNC(=O)[C@]2(C)CCNC2)CCCS1 87796590 RLPSCSJJMHGOPP-NEPJUHHUSA-N 242.388 1.388 0 40 BDAB O=C(COCC1CC1)Nc1nccs1 40108614 SXNGPFDZBTXLTM-UHFFFAOYSA-N 212.274 1.508 0 40 BDAB CC(C)NC(=O)CN(C)C(=O)NC1CCCC1 30991419 NXQCOMGRRQTJJO-UHFFFAOYSA-N 241.335 1.095 0 40 BDAB Nc1cccc(CN2CCCCC2=O)c1 20295591 AZMKJQQYXXKZPF-UHFFFAOYSA-N 204.273 1.781 0 40 BDAB in-vitro COC(=O)C(=O)CC(=O)c1cc(F)ccc1F 100492705 HCEHCVYYRVQQLB-UHFFFAOYSA-N 242.177 1.280 0 40 BDAB Cc1c(C(=O)O)c(C(F)(F)F)nn1C 20357816 XVQPOCQCAAYPGZ-UHFFFAOYSA-N 208.139 1.446 0 40 BDAB CN1CCN(c2cccc(Cl)c2CN)CC1 20469578 BVURPFBTTYJQMR-UHFFFAOYSA-N 239.750 1.551 0 40 BDAB in-vitro CC1(CC(=O)O)O[C@H]2CCCCC[C@@H]2O1 1709103 BKWIJAJZAZNLHX-IUCAKERBSA-N 214.261 1.925 0 40 BDAB in-vitro O=C(O)C1=C[C@@H]2C=C(Cl)C=C[C@H]2OC1=O 1705116 WRZTVJCAWPFAED-YLWLKBPMSA-N 226.615 1.232 0 40 BDAB CCOC(=O)C1=C(C)N([C@@H](C)CC)C(=O)C1 2044447 OCUSEKMXKCGLDL-QMMMGPOBSA-N 225.288 1.854 0 40 BDAB CCn1ncc(N)c1C(=O)NCc1ccco1 2537327 NSAIMMJUAGOEQM-UHFFFAOYSA-N 234.259 1.008 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)Nc1cccc(C)c1 6357565 JHKCPNOKTVNTPG-SNVBAGLBSA-N 234.299 1.848 0 40 BDAB CC[C@H](C)NC[C@H](O)COc1ccccc1F 6440690 QDPQIXRPGZNCHF-QWRGUYRKSA-N 241.306 1.954 0 40 BDAB Cc1ccnc(NC(=S)NCCN(C)C)c1 7143227 HQRCEYVGAHALBL-UHFFFAOYSA-N 238.360 1.238 0 40 BDAB Cc1cccc(NC(=O)[C@@H](C)NC(N)=O)c1C 32975887 OGYZOCSDGLBLTL-SECBINFHSA-N 235.287 1.299 0 40 BDAB CSCCC(=O)N1CCC[C@@H](C)C1 33023514 KPWWDUVKXFSZND-SECBINFHSA-N 201.335 1.998 0 40 BDAB CC(=O)c1cc(C(C)=O)c(C)[n+](C)c1C 501268 ARWBRJACSQUMIL-UHFFFAOYSA-N 206.265 1.533 0 40 BDAB CCCn1nc(C)c(CCC(=O)O)c1C 26547008 QXQKSDQPTHDISC-UHFFFAOYSA-N 210.277 1.927 0 40 BDAB CCOC(=O)c1cc(=O)[nH]c2nn(C(C)C)cc12 12398496 YGWWLPOERUBZGG-UHFFFAOYSA-N 249.270 1.482 0 40 BDAB Cc1ccc(O)c(Nc2nc(=O)[nH]nc2C)c1 54219698 HYALTNRUUAERJD-UHFFFAOYSA-N 232.243 1.231 0 40 BDAB CCOC(=O)Cc1cccc(OC)c1OC 1719031 WFJYXWOBNSDMSD-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB Cc1nc(C(=O)N2CCC(C)CC2)co1 22538299 QEPOYWYXXFFHJZ-UHFFFAOYSA-N 208.261 1.855 0 40 BDAB CCn1nc(C)cc1[C@H]1CCCN1CCN 22763060 OOAJODVDOMKPIL-LLVKDONJSA-N 222.336 1.307 0 40 BDAB Cc1occc1C(=O)N[C@H](C)c1cnn(C)c1 27919052 UAPAFBDPGJCEJV-MRVPVSSYSA-N 233.271 1.813 0 40 BDAB CCCCNC(=O)[C@@H](C)NC(=O)C1CCC1 58324937 PTVNLGSBTBWBCB-SECBINFHSA-N 226.320 1.208 0 40 BDAB CCn1cc(CNCc2cccn2C)cn1 20351200 FHCLJURNDBJIJB-UHFFFAOYSA-N 218.304 1.531 0 40 BDAB O=C(O[C@H]1CCOC1=O)c1cccs1 3256065 LWJRJTVSMUTPLH-LURJTMIESA-N 212.226 1.220 0 40 BDAB Cc1nnc([C@@H](CC(=O)O)c2ccccc2)o1 19784241 NVOUSJGEBADXGD-JTQLQIEISA-N 232.239 1.985 0 40 BDAB CCCN1CC(=O)N[C@H](c2ccccc2)C1=O 38478182 PQJIZNMPBYPJIF-GFCCVEGCSA-N 232.283 1.096 0 40 BDAB C[C@H](CC(=O)O)CC(=O)N1CCCCCC1 4700527 IDOJCBYGDJZXFQ-JTQLQIEISA-N 227.304 1.890 0 40 BDAB CCONC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9058053 ZHIDVOCYZGVPBO-UHFFFAOYSA-N 240.259 1.099 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1cccnc1 71280402 GISIRJNNDCHWTO-RKDXNWHRSA-N 234.255 1.377 0 40 BDAB O=C(Cc1ccc2c(c1)OCCO2)NC1CC1 9337032 HEGYRBGULLWJOB-UHFFFAOYSA-N 233.267 1.279 0 40 BDAB CCNC(=O)NC[C@H](C)Oc1ccccc1F 96431319 AIZODUADLPDSLQ-VIFPVBQESA-N 240.278 1.912 0 40 BDAB COc1ccc(-c2noc([C@@H](C)OC)n2)cn1 96405315 FWAFBADMCDHTAA-SSDOTTSWSA-N 235.243 1.848 0 40 BDAB CC(C)(C)CCCCNC(=O)c1cnn[nH]1 71847590 UAVHUCWGSOQMTK-UHFFFAOYSA-N 224.308 1.751 0 40 BDAB COC(=O)c1cc(OC)c(N)c(OC)c1 75620158 DCGKGWIHRFPXAY-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB N=C(NC(=O)c1ccc(F)cc1)c1cccnc1 95452482 IFNZUKUROIYYFV-UHFFFAOYSA-N 243.241 1.976 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)c1 95961814 TUORVYSYPMGOBD-NWDGAFQWSA-N 247.294 1.978 0 40 BDAB COC(=O)N1CCC[C@H](C(=O)N2CCCC2)C1 74920364 VQRSQIZDCGMFIU-JTQLQIEISA-N 240.303 1.087 0 40 BDAB CC(C)NC(=O)N(C[C@H](C)O)C(C)C 75110033 KXPRMKXGSHVFNR-VIFPVBQESA-N 202.298 1.196 0 40 BDAB CNc1ncc(CNCc2ccccc2)cn1 62717426 RCBNLIXKZRQZQQ-UHFFFAOYSA-N 228.299 1.808 0 40 BDAB CCCn1cc(C=O)c(Br)n1 408717612 KLRCMXRWXMXNSU-UHFFFAOYSA-N 217.066 1.868 0 40 BDAB COC(=O)N(C)CC(=O)Nc1cccc(F)c1 36398291 DFYAODPWMQZWCO-UHFFFAOYSA-N 240.234 1.462 0 40 BDAB COC(=O)c1ccccc1CN1CCN[C@H](C)C1 39952500 HENMLACWWZMQIX-LLVKDONJSA-N 248.326 1.267 0 40 BDAB COc1cc(C)c([S@](C)=O)cc1O 39298845 VASVXWREALLCJN-CYBMUJFWSA-N 200.259 1.447 0 40 BDAB N[C@@H]1c2ccc(Br)cc2C[C@H]1O 72406690 YZIMVSYYLNJRLQ-RKDXNWHRSA-N 228.089 1.366 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](CNC2CC2)C1 72194525 MAJQJMXQZAKIHB-JTQLQIEISA-N 240.347 1.995 0 40 BDAB CC(C)CNc1ncnc(Cl)c1N 34480901 HOFOWUSVCZKMGW-UHFFFAOYSA-N 200.673 1.780 0 40 BDAB COC(=O)c1ccc(CN2CCNC[C@@H]2C)cc1 39952487 VJJUZMBKVWKSAQ-NSHDSACASA-N 248.326 1.267 0 40 BDAB CCOc1cccc(CNCCCN)c1 37713886 GZYVUKQMQGJILM-UHFFFAOYSA-N 208.305 1.524 0 40 BDAB O=C(O)C/C(=C/c1ccc(F)cc1)C(=O)O 72220955 IFXFDOWFJTWANQ-YVMONPNESA-N 224.187 1.768 0 40 BDAB CN1C[C@H](CO)[C@H](c2ccc3c(c2)OCO3)C1 217674139 SWAUYCLOTDOUDN-MNOVXSKESA-N 235.283 1.053 0 40 BDAB COC1CCN(CC2(O)CCCCC2)CC1 65171325 WCRKOLGKWKRVEJ-UHFFFAOYSA-N 227.348 1.792 0 40 BDAB Cc1noc(C)c1C(=O)N(C)Cc1ccncc1 46044482 QZDUUSMQEYNLCG-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB Cc1ccc(CN2CCNCCC2=O)cc1 42784344 WHIVKULULLWRNZ-UHFFFAOYSA-N 218.300 1.317 0 40 BDAB CN(C)C(=O)c1cc(N)ccc1N(C)C 40295569 XSZZCENPXYMGNX-UHFFFAOYSA-N 207.277 1.037 0 40 BDAB CC(C)C(=O)NC1CCN(C(=O)C2CC2)CC1 43505723 QZOAOSXVTZVDMC-UHFFFAOYSA-N 238.331 1.160 0 40 BDAB C[C@](O)(CNC(=O)c1cccs1)C1CC1 62021564 QPYJTYLEJSZRPA-NSHDSACASA-N 225.313 1.639 0 40 BDAB NCc1cn(-c2ccc(F)c(F)c2)cn1 82533183 ICBQBBRWTUOJFC-UHFFFAOYSA-N 209.199 1.609 0 40 BDAB CC(=O)c1c[nH]c2ccc(O)cc2c1=O 198370656 JKOUOOZKNTUBMF-UHFFFAOYSA-N 203.197 1.436 0 40 BDAB N=C(N)SC[C@H]1CCCN2CCCC[C@H]12 136515138 XWYJFWSEMHIYBX-NXEZZACHSA-N 227.377 1.878 0 40 BDAB O=C(NCCC1CC1)[C@@H]1Cc2ccccc2CN1 88456288 IXOXMRPIYWDXES-AWEZNQCLSA-N 244.338 1.617 0 40 BDAB CC1(C)CC2(CC(C)(C)C1O)OCCO2 148248063 FKEQDEUDURRWLJ-UHFFFAOYSA-N 214.305 1.937 0 40 BDAB CCOc1ccc(C(=O)OC)c(Cl)n1 146132315 KLZVXJYAXMLBIK-UHFFFAOYSA-N 215.636 1.920 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@H](CO)O1 95930027 VGPHTTKTZQGSHW-WCQYABFASA-N 221.300 1.268 0 40 BDAB COCCO[C@@H]1CCN[C@H]1Cc1ccccc1 96200080 ACBPVRSTZACCNN-UONOGXRCSA-N 235.327 1.623 0 40 BDAB CC[C@H]([C@H](O)c1ccccc1)S(=O)(=O)CC 96519529 CZWLKIORRSCDLE-VXGBXAGGSA-N 242.340 1.933 0 40 BDAB CC(C)Cc1nc(N)c2cn(C)cc2n1 96524205 UTTIJVNHCSZAQN-UHFFFAOYSA-N 204.277 1.749 0 40 BDAB CC[C@H](C(=O)C(C)(C)C)S(=O)(=O)CC 96518096 ASTDHQTWQVFJQS-MRVPVSSYSA-N 220.334 1.815 0 40 BDAB CC[C@H]1CCC[C@H](NS(=O)(=O)CCOC)C1 96419797 WMJJDMNQKHOJLK-QWRGUYRKSA-N 249.376 1.521 0 40 BDAB COC1(CNC(=O)N[C@H]2CCO[C@H]2C)CCC1 97235933 UDTNVBIHJUODNK-UWVGGRQHSA-N 242.319 1.032 0 40 BDAB C[C@H](N[C@@H]1CCCSC1)[C@@H]1CN(C)CCO1 97371046 KNWZWXIIIKKQEL-TUAOUCFPSA-N 244.404 1.191 0 40 BDAB CN(Cc1ccccn1)[C@@H]1CCC[C@H]2CNC[C@H]21 248156223 ZEFJJZJDPDVJSI-NWANDNLSSA-N 245.370 1.902 0 40 BDAB C[C@@H]1CCCCN1C(=O)Cn1cccn1 40489317 GUHZPAKBYDTTLH-SNVBAGLBSA-N 207.277 1.284 0 40 BDAB CONC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21 251651483 JFNVMIGNJNNKSN-QJPTWQEYSA-N 232.283 1.575 0 40 BDAB COc1ccccc1[C@H]1CN(C)CCN1C(C)=O 257280911 OMXOKCLTFYSLMR-CYBMUJFWSA-N 248.326 1.530 0 40 BDAB Cn1cnc(NC2CCCCCC2)cc1=O 568244280 HQGSBLWMAIYIAA-UHFFFAOYSA-N 221.304 1.915 0 40 BDAB c1cc(CCn2nnc3c2CCCC3)sn1 877886243 HMEIDYQIQWICHJ-UHFFFAOYSA-N 234.328 1.856 0 40 BDAB O=C(OCCOc1cccnc1)c1ccco1 76090774 LIFFWEHCNCVDKE-UHFFFAOYSA-N 233.223 1.910 0 40 BDAB CC(C)[C@H](O)C1(CNC(=O)NC(C)(C)C)CC1 95986538 HDAOLJRYOLOJFY-JTQLQIEISA-N 242.363 1.881 0 40 BDAB CC(C)CNC(=O)C(F)(F)c1ccccn1 84544298 KEQOLWDHAROTQO-UHFFFAOYSA-N 228.242 1.946 0 40 BDAB O=C1CN(C(=O)c2ccoc2)[C@@H]2CCCC[C@H]2N1 89885117 NOCBDHHZJIXUFR-GHMZBOCLSA-N 248.282 1.163 0 40 BDAB CC(=O)c1ccc(NC(=O)c2cscn2)nc1 95444914 OVNRCRSQZFIQBH-UHFFFAOYSA-N 247.279 1.993 0 40 BDAB O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F 2022420 IKMBXKGUMLSBOT-UHFFFAOYSA-N 248.128 1.629 0 40 BDAB in-vitro CCOC(=O)COc1ccc(C(C)=O)c(O)c1 5458711 GXVYASBPPVUXGP-UHFFFAOYSA-N 238.239 1.537 0 40 BDAB CCOC(=O)CC1(C)C(=O)CCCC1=O 5663342 BYVPJZYBKNEWNN-UHFFFAOYSA-N 212.245 1.268 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@@H]1CCC[C@H]1O 5899205 ANJVKYOERSWVNC-WGVUZWOWSA-N 231.295 1.729 0 40 BDAB O=C1O[C@H]2CCC[C@H]2C12C(=O)O[C@H]1CCC[C@@H]12 12417567 WKAGUNJQPIOBSV-FQXQWUDGSA-N 236.267 1.424 0 40 BDAB Cc1nc2c(c(=O)[nH]1)OCN(C1CCCCC1)C2 17380842 WQSUVCVBLDMARS-UHFFFAOYSA-N 249.314 1.563 0 40 BDAB Cc1ccc(Nc2cc(N)[nH]c(=O)n2)cc1C 18190462 RTGFOPZUFUDKCT-UHFFFAOYSA-N 230.271 1.713 0 40 BDAB O=C(NCC1CCNCC1)c1ccccc1F 19279140 NBKDHVFTRXTCHL-UHFFFAOYSA-N 236.290 1.555 0 40 BDAB Cc1cnc([C@@H]2CCCN2Cc2cnn(C)c2)[nH]1 205683295 JIXGWHVDNYLSKG-LBPRGKRZSA-N 245.330 1.789 0 40 BDAB COc1ccc2c(c1OC)C(=O)O[C@H]2NC1CC1 20227179 URJJTYQWRUMQOK-GFCCVEGCSA-N 249.266 1.625 0 40 BDAB CCOC(=O)c1c(N)ncn1Cc1ccccc1 38284775 HPOIASQFYRYVPD-UHFFFAOYSA-N 245.282 1.690 0 40 BDAB COc1ccccc1CNC(=O)Cn1cccn1 32492032 CJRPJYXOSYTBFM-UHFFFAOYSA-N 245.282 1.208 0 40 BDAB Cc1c([C@@H](C)NC(=O)c2cccnc2)cnn1C 36837948 OMXNFDWKZSNASL-SECBINFHSA-N 244.298 1.615 0 40 BDAB O=C(Nc1ccccc1)N1CC(n2ccnn2)C1 335823514 YDNHZZUVDLBNOA-UHFFFAOYSA-N 243.270 1.367 0 40 BDAB Cc1cc(C)nc(Sc2nccn2C)n1 560692453 DIVZUNCWTDORTO-UHFFFAOYSA-N 220.301 1.978 0 40 BDAB CC(C)CNC(=O)c1cn(CC2CCC2)nn1 1850251322 OHZQTZZXXRRZAM-UHFFFAOYSA-N 236.319 1.464 0 40 BDAB N[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCC3)C1 41028518 RATWBMBXHJMGHQ-CQSZACIVSA-N 244.338 1.739 0 40 BDAB CC[C@@H](C)C(=O)NC[C@@H]1CCCN1CC 40488082 NYDVHDSMUUGSIO-MNOVXSKESA-N 212.337 1.633 0 40 BDAB O=C(Nc1ccc(CCO)cc1)C1=CCCCO1 89787510 BHDWQFNHXHVYRN-UHFFFAOYSA-N 247.294 1.854 0 40 BDAB Cc1ccc2ncnc(NCC(=O)O)c2c1 122944 VZHAMENNFWKQKY-UHFFFAOYSA-N 217.228 1.435 0 40 BDAB O=C(O)[C@@H]1CN[C@@H](c2ccccc2)S1 259855 QMLCPYVRJKOHQA-DTWKUNHWSA-N 209.270 1.475 0 40 BDAB CCOCCOC(=O)COc1ccccc1 1596144 ZVXJZGWVVQFGGP-UHFFFAOYSA-N 224.256 1.645 0 40 BDAB Cc1ccc(S(=O)(=O)CCO)cc1C 2511132 PCJZUETXZTXNGE-UHFFFAOYSA-N 214.286 1.069 0 40 BDAB CC(=O)Nc1c(C)cc(S(=O)(=O)O)cc1C 1556465 XAOSWRGYQAGWTJ-UHFFFAOYSA-N 243.284 1.509 0 40 BDAB CCc1cccc(CC)c1N1C(=O)COCC1=O 1560504 WKAVLFKNGHCOFY-UHFFFAOYSA-N 247.294 1.701 0 40 BDAB CC1(C)OC(=O)C[C@@H]1CCCC(=O)O 1669602 FVWCTLKSICLGOZ-ZETCQYMHSA-N 200.234 1.583 0 40 BDAB C[C@H](SCc1ccccc1)[C@H](N)C(=O)O 1868713 LFDBFDNFEXIDJQ-WPRPVWTQSA-N 225.313 1.720 0 40 BDAB COc1ccc2c(c1)C(=O)O[C@H]2CC(=O)O 4348668 ZPIAUPQATODINZ-VIFPVBQESA-N 222.196 1.381 0 40 BDAB O=C1CCCc2cc(C(=O)O)ccc2N1 11730082 WVABYIKIASMFFY-UHFFFAOYSA-N 205.213 1.660 0 40 BDAB in-vitro O=C(O)CCCN1CCc2ccccc21 11798729 RQGLDGHRDDABEZ-UHFFFAOYSA-N 205.257 1.914 0 40 BDAB in-vitro O=C(NC1CCCC1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4646651 GZOFISGEEDYDIM-QCZKYFFMSA-N 249.310 1.568 0 40 BDAB COC(=O)[C@@H](O)CC1=CC[C@H]2CC=C[C@H]12 6379749 GOPTYVZTVASCIW-MIMYLULJSA-N 208.257 1.433 0 40 BDAB Cc1ccccc1NC(=O)c1cnn(C)c1 7069975 ZLJILUNQVMYZRC-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB CCCCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(C)C1 46121820 NSRUVOGCTGDABU-MNOVXSKESA-N 240.347 1.550 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](c2c[nH]c3ccccc23)N1 59066240 WUEBKLMRCKZPFG-QWRGUYRKSA-N 248.307 1.956 0 40 BDAB in-vitro C[C@H](Cn1cccn1)NC[C@@H]1CCCCO1 42269921 JJHMKWFIFVTDRT-NEPJUHHUSA-N 223.320 1.430 0 40 BDAB O=S1(=O)N=CC=C(c2ccc(Cl)cc2)N1 12397017 ZFTFSIFSNPVQLO-UHFFFAOYSA-N 242.687 1.600 0 40 BDAB COC(=O)[C@@]12CC[C@@](C)([C@H](N)C1)C2(C)C 109274932 FJOFSQOENBVKBX-JFUSQASVSA-N 211.305 1.703 0 40 BDAB O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@]45[C@H]6C=C[C@@H]7C6C([C@H]2[C@]174)[C@H]35 104290607 KCTVTMCORKVROT-YPANYYRPSA-N 242.318 1.042 0 40 BDAB CCCN(CCO)C(=O)Nc1cc(C)on1 24689368 KDOSNORHHAKIMV-UHFFFAOYSA-N 227.264 1.219 0 40 BDAB CNC(=O)Nc1cccc(CC(=O)OC)c1 178317137 MIFJUADZQFUNBC-UHFFFAOYSA-N 222.244 1.153 0 40 BDAB C/C=C1/c2ccccc2C(=O)[C@H]1C(N)=O 104084999 QIJLBUAIKJEDLU-ATRZURONSA-N 201.225 1.388 0 40 BDAB CC(C)CCNc1ncnc2c1cnn2C 1577350 RIWYLCOLZYFIRT-UHFFFAOYSA-N 219.292 1.821 0 40 BDAB COC(=O)[C@@H](NC(=O)c1ccsc1)C(C)C 35219055 NWDAVKUZLZVTFD-VIFPVBQESA-N 241.312 1.676 0 40 BDAB O=C(O)C[C@@H]1CC(=O)Nc2ccccc21 57938127 NNHOCNIVPRRFFB-ZETCQYMHSA-N 205.213 1.587 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)[C@H]1c1cccc(F)c1 57954778 TZTJKAVXGVTLRY-MWLCHTKSSA-N 237.230 1.430 0 40 BDAB CCN(C(=O)CN1CCSCC1)C1CC1 47987566 VEWBLSCOLPFAGA-UHFFFAOYSA-N 228.361 1.046 0 40 BDAB COc1cc(-c2cc(C(=O)O)[nH]n2)ccc1O 36047700 OPWHJFYYXXCQFH-UHFFFAOYSA-N 234.211 1.489 0 40 BDAB C[C@@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@@H](C)O1 44868238 YRXHXXIRPXJHPF-XKFHPXPTSA-N 249.314 1.069 0 40 BDAB COCCNc1nn2cnnc2c2ccccc12 27795170 YSQNYYJFEBYBEJ-UHFFFAOYSA-N 243.270 1.336 0 40 BDAB CCOC(=O)NCc1nc2ccccc2[nH]1 10381641 KWTZPCXYWLUTKU-UHFFFAOYSA-N 219.244 1.809 0 40 BDAB C[C@@H](O)CNC(=O)c1ccc(Cl)cc1 10773084 ZPIIXMQKNNPMFG-SSDOTTSWSA-N 213.664 1.451 0 40 BDAB O=C(O)Cn1cc(Cl)c(C(F)F)n1 408716528 NWPBIRZAOXXORE-UHFFFAOYSA-N 210.567 1.559 0 40 BDAB CC(=O)N1CCC([C@@H](O)c2ccccc2)CC1 58716254 IBSNBYYHVLLCCU-AWEZNQCLSA-N 233.311 1.979 0 40 BDAB CC(=O)OCC(=O)NCc1ccccc1Cl 3377106 RETMDIVQFLDJDE-UHFFFAOYSA-N 241.674 1.519 0 40 BDAB Cc1cccc(N2N=C(C(=O)O)CCC2=O)c1 3887016 RLGKJWHAKRDOEW-UHFFFAOYSA-N 232.239 1.562 0 40 BDAB CO[C@H](CN)c1ccc2c(c1)OCCO2 4126790 JHNPINNCWRZNEN-LLVKDONJSA-N 209.245 1.104 0 40 BDAB O=C(O)c1ccnn1Cc1ccccc1 70212594 SFIGVCZYZFTEMK-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB CC(C)N1CCC[C@H](Cn2cncn2)C1 69847443 GYXFEWGCMZKSKI-NSHDSACASA-N 208.309 1.399 0 40 BDAB CCC1CCC(C(=O)NCC(=O)O)CC1 4550502 XHYGHVXHVNJCML-UHFFFAOYSA-N 213.277 1.404 0 40 BDAB O=C(O)c1ccc(-c2cccnc2)nc1 20442012 JXBXUYWOUQLQMQ-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB O=C1c2ccccc2[C@H](O)N1CCN1CCCC1 4672090 HKLQEKKXQDBKPH-ZDUSSCGKSA-N 246.310 1.229 0 40 BDAB S=c1n(CN2CCCC2)nc2ccccn12 6996674 IOEIHPOWOOBRIO-UHFFFAOYSA-N 234.328 1.919 0 40 BDAB COCc1ccc([C@@H]2CCN[C@H]2C(=O)O)cc1 92742222 NXTFFGQCGRGHED-NWDGAFQWSA-N 235.283 1.363 0 40 BDAB CCc1ccccc1NCC(=O)N1CCNC1=O 9220647 GYNQFDUHEWYDJD-UHFFFAOYSA-N 247.298 1.213 0 40 BDAB CCc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1 19897837 XWNICOHLMXGFBL-UHFFFAOYSA-N 244.250 1.493 0 40 BDAB CC[C@@H](COC)NCc1csc(N(C)C)n1 96478979 PJPOPMYATALDPF-VIFPVBQESA-N 243.376 1.724 0 40 BDAB Cc1ocnc1C(=O)N(CCC(=O)O)C1CC1 97035457 PITIDUKENOHVSP-UHFFFAOYSA-N 238.243 1.062 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1cc(N)n(C)n1 62198592 YAKMJLZOANZZHR-MRVPVSSYSA-N 222.292 1.017 0 40 BDAB CO[C@@H](C)C(=O)N[C@H](C)COCC(C)C 84544394 RQHZLGYRPFZUOD-ZJUUUORDSA-N 217.309 1.199 0 40 BDAB CCN(C)CC(=O)N[C@@H](C)CCC(C)C 84760809 BAKVALRHWRBISA-NSHDSACASA-N 214.353 1.879 0 40 BDAB Cc1ccc(CC[C@H](C)NC(CO)CO)cc1 95968594 YCYBKWDXSPOBNY-LBPRGKRZSA-N 237.343 1.259 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@H](C)C2)cc1 62608743 LWDAIRKTSYNTQV-LLVKDONJSA-N 218.300 1.429 0 40 BDAB Cn1cc(NCc2cccc(O)c2)cn1 20352764 LWWINBZUPLQSCU-UHFFFAOYSA-N 203.245 1.738 0 40 BDAB Cc1nc(C2CCN(C(=O)C(C)C)CC2)no1 67881337 QCRVDVAKDCZBPY-UHFFFAOYSA-N 237.303 1.740 0 40 BDAB CCCNS(=O)(=O)c1cc(C)ccc1F 37064509 XXPABHGZAMNZHI-UHFFFAOYSA-N 231.292 1.822 0 40 BDAB CCCOc1nccc2c1n(C)c(=O)n2C 6311299 IDWTZJJZQXEPSX-UHFFFAOYSA-N 221.260 1.061 0 40 BDAB COc1ccc(NC(=O)c2cc(N)n(C)n2)cc1 408715889 GJIFSQYCWAYVBM-UHFFFAOYSA-N 246.270 1.263 0 40 BDAB CC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 3847775 IINYZTCAHWRWNY-GFCCVEGCSA-N 204.225 1.747 0 40 BDAB biogenic C[C@H](O)c1cccc(NC2=CC(=O)NC2)c1 524734080 UIRZEJTZYFPGJT-QMMMGPOBSA-N 218.256 1.166 0 40 BDAB CC(C)SC1=NC(=O)[C@@H](CC(=O)O)S1 34927047 LHXKFCDPAQNFAP-RXMQYKEDSA-N 233.314 1.601 0 40 BDAB c1cnc(N2CCCC[C@@H]2c2cnccn2)nc1 72382260 AQDWIPGKAOLDLC-GFCCVEGCSA-N 241.298 1.998 0 40 BDAB CCOC(=O)[C@]12CC[C@](C)([C@@H](O)[C@@H]1O)C2(C)C 216527310 JXVPXLUKVOOAKQ-NGERZBJRSA-N 242.315 1.098 0 40 BDAB CCCn1ncc(Cl)c(Cl)c1=O 39149398 NVUOGFPKKSAHIM-UHFFFAOYSA-N 207.060 1.960 0 40 BDAB CNc1nccnc1[C@@H]1CCCN1C(C)=O 72381478 JKSHLSXYNBNSSL-VIFPVBQESA-N 220.276 1.202 0 40 BDAB COc1cccc(C(=O)N2CCO[C@H](C)C2)c1 36076044 DIOUDTREBRAPBG-SNVBAGLBSA-N 235.283 1.556 0 40 BDAB C[C@@H](CO)NC(=O)[C@@H](C)Sc1ccccc1 32803294 FCQZWOYMPSHEIK-VHSXEESVSA-N 239.340 1.664 0 40 BDAB O=C1NCC[C@H](Cc2ccccc2)[C@@H]1F 35572102 CUPUEPQAZUIWQA-MNOVXSKESA-N 207.248 1.703 0 40 BDAB O=C(OC1CCCC1)c1cnn2cccnc12 44596332 BDSSAWSOXWJQJV-UHFFFAOYSA-N 231.255 1.829 0 40 BDAB CCc1csc(-n2cc(C(=O)O)cn2)n1 61895038 HOKWDDKSUNRVSE-UHFFFAOYSA-N 223.257 1.589 0 40 BDAB in-vitro N[C@H](c1ccc(Cl)cc1)c1ncn[nH]1 83746171 JGXXNPGLAMJPTK-MRVPVSSYSA-N 208.652 1.506 0 40 BDAB CCc1cc(N2CCC[C@@H](C(=O)O)C2)ncn1 40764882 UAWPQHGVFJBDCU-SECBINFHSA-N 235.287 1.340 0 40 BDAB O=C(O[C@H]1CCNC1)C(Cl)(Cl)Cl 42768691 KWXXKQDOZLOAMV-BYPYZUCNSA-N 232.494 1.262 0 40 BDAB CCN1CCC(N2CCC[C@@H](C(=O)O)C2)CC1 86728849 YUIMDAZMDDAEQG-LLVKDONJSA-N 240.347 1.267 0 40 BDAB COCOc1nn(C)c2cc(C(=O)O)ccc12 225772545 QOPLDLLAHXRRLD-UHFFFAOYSA-N 236.227 1.254 0 40 BDAB CCOc1ccc(N2C(=O)[C@H](N)[C@H]2C)cc1 225777190 DXSRNPGUNMTMDU-LDYMZIIASA-N 220.272 1.148 0 40 BDAB COC(=O)[C@H]1CC=C[C@H](C)[C@]1(C)C(=O)O 45027983 MHHVBCDDBZTFFN-RNSXUZJQSA-N 212.245 1.463 0 40 BDAB CNC(=O)C(=O)Nc1ccc(Cl)cc1C 48498575 WTVUTCAEMJGYKM-UHFFFAOYSA-N 226.663 1.333 0 40 BDAB Cc1c(CNCc2cnn(C(C)C)c2)cnn1C 230156688 HCLQTLRYOXXBNW-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CC(C)[C@@H](CO)NC(=O)c1cnc2ccccn12 95994458 FYKKDVPXHYDWFD-SNVBAGLBSA-N 247.298 1.081 0 40 BDAB CNC(=O)c1cnc2c(cnn2[C@H](C)C2CC2)c1 95393570 BWVXWOJKPDGIFQ-MRVPVSSYSA-N 244.298 1.762 0 40 BDAB O=C(O)C1CCN(c2nncn3cccc23)CC1 96517286 RZQJUORSHNEMTG-UHFFFAOYSA-N 246.270 1.030 0 40 BDAB Cc1cccc(C(=O)N2CC[C@@H]3NC(=O)C[C@H]32)c1 96245657 HJGOEJJBFJSQTC-NWDGAFQWSA-N 244.294 1.098 0 40 BDAB CN1C(=O)[C@@H](c2ccccc2)CC12CCNCC2 96261138 HXYNGPKTPKGFOO-CYBMUJFWSA-N 244.338 1.755 0 40 BDAB Cc1ccccc1-c1ccnn1CCN 96527696 ZHORTCJEQNFJBX-UHFFFAOYSA-N 201.273 1.817 0 40 BDAB OCC1(Oc2ccc3c(c2)OCCO3)CC1 96511791 UJBWXWGGOVFJPU-UHFFFAOYSA-N 222.240 1.362 0 40 BDAB CCOC(=O)c1ncc(Cl)nc1Cl 95642774 WDQSZLFJRHJQGN-UHFFFAOYSA-N 221.043 1.960 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)[C@@]1(C)CCCNC1 602985553 LEAYJOBYTRDDGM-CABZTGNLSA-N 228.336 1.045 0 40 BDAB CCN1CCC(C)(c2nc(C)no2)CC1 257230605 GDBAWOOCALOMRS-UHFFFAOYSA-N 209.293 1.751 0 40 BDAB Cc1ccncc1[C@H](C)O[C@H]1CCNC1 252478585 APXUOFVCOGKFOI-QWRGUYRKSA-N 206.289 1.830 0 40 BDAB CCO[C@H]1CSC2(C1)CN(C(=O)CCF)C2 575404147 QCEZHNYQFJNVMT-SECBINFHSA-N 247.335 1.469 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@@H]2[C@H](C)N)n1 63192690 KVSXMJZKXXBHMD-WCQYABFASA-N 247.342 1.732 0 40 BDAB COC(=O)Cc1ncnc2cccc(Cl)c12 888084590 DREBTLAORSQYMV-UHFFFAOYSA-N 236.658 1.999 0 40 BDAB C[C@@H]1CN(C(=O)C2(CN)CCCC2)C[C@@H]1C 86011814 KCVIRWCBBZUZTN-PHIMTYICSA-N 224.348 1.620 0 40 BDAB C[C@@H](O)[C@@H](C)SCC(=O)N1CCCCC1 79073007 RUMXZKBXPZMOKG-NXEZZACHSA-N 231.361 1.501 0 40 BDAB CCc1cc(N[C@@H]2CCO[C@H]2C)n(C)n1 97045750 ZTNZZRUPRLNMBV-WCBMZHEXSA-N 209.293 1.572 0 40 BDAB COc1ccc2nc(O)c(C(C)=O)c(O)c2c1 8603317 HBWMCJRGJNEKJE-UHFFFAOYSA-N 233.223 1.857 0 40 BDAB CCONC(=O)c1ccc(Br)o1 32902769 SGUMWCPISGDKSB-UHFFFAOYSA-N 234.049 1.723 0 40 BDAB Cn1cnnc1SC(=O)c1ccccc1 5943445 LNORCYVGPWEJSD-UHFFFAOYSA-N 219.269 1.748 0 40 BDAB CC1(C)Cc2c([nH]c3ncnc(NN)c23)CO1 5482241 BMHOPBCOXQHJND-UHFFFAOYSA-N 233.275 1.095 0 40 BDAB CO[C@@H]1NC(=S)N(C(C)(C)C)C1(C)C 5742215 FHTHLZWQPLPXLK-ZETCQYMHSA-N 216.350 1.726 0 40 BDAB CCNC(=S)Nc1ccccc1C(=O)OC 13812247 NOGTVZNBEDSRLP-UHFFFAOYSA-N 238.312 1.780 0 40 BDAB CCc1cc(C(F)(F)F)nn1CC(=O)O 168814460 OWDQBCHQROHQSW-UHFFFAOYSA-N 222.166 1.549 0 40 BDAB COCCCNC1CCN(C(C)C)CC1 20142164 WRAURZKCUGJWET-UHFFFAOYSA-N 214.353 1.485 0 40 BDAB C[C@H]1C(=O)Nc2ncc(Br)cc21 575441076 TVXPUOMKDGCVMN-SCSAIBSYSA-N 227.061 1.900 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C1)NCC[C@H]2F 258959172 RJAABQKVQZSIAX-BXKDBHETSA-N 244.310 1.697 0 40 BDAB O=c1c2c(oc3cccc(O)c13)CC[C@@H]2O 37538461 MVZRYONJHYTQGJ-ZETCQYMHSA-N 218.208 1.478 0 40 BDAB biogenic,in-vitro CC(C)c1nnc(N2CCC[C@@H](CO)C2)s1 301676930 HXEMCZMCMMQZIW-SECBINFHSA-N 241.360 1.870 0 40 BDAB CCCc1nc(Cn2cc(Cl)cn2)no1 67098707 BKRBFYDWYXVTTD-UHFFFAOYSA-N 226.667 1.920 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)c1cc2ccccc2[nH]1 585297644 HYOUCKCEGBFNEF-CMPLNLGQSA-N 230.267 1.421 0 40 BDAB COCC(=O)c1cc(F)c(F)c(F)c1 43504999 JREIJOQOPCCQKN-UHFFFAOYSA-N 204.147 1.933 0 40 BDAB O=C(O)c1ccc(CN2CCCCC2=O)cc1 20295887 HPJMPDRAOPTWDC-UHFFFAOYSA-N 233.267 1.897 0 40 BDAB CCOc1cccc2c1OC[C@@H](C(=O)O)C2 20284465 HXLKJFYRNADSBA-VIFPVBQESA-N 222.240 1.721 0 40 BDAB in-vitro COc1cccc(NC(=O)[C@H]2CCOC2=O)c1 345822 PCQACVUYTBMBOM-SNVBAGLBSA-N 235.239 1.197 0 40 BDAB COc1ccc(C(=O)n2cccn2)cc1 483357 VRLSMPKJDIYPNY-UHFFFAOYSA-N 202.213 1.580 0 40 BDAB CC(C)Nc1nc(Cl)nc(NO)n1 2516862 MRKRYJVAVDUVLK-UHFFFAOYSA-N 203.633 1.146 0 40 BDAB O=C(O)c1ccc2cc(O)ccc2c1O 6091797 GWDGEVHBWRIBPF-UHFFFAOYSA-N 204.181 1.949 0 40 BDAB CNC(=S)NCCc1ccc(Cl)cc1 6333634 PCJOKDJCMJNXJO-UHFFFAOYSA-N 228.748 1.976 0 40 BDAB O=C(O)[C@@H]1CCCN1Cc1cnc2ccccn12 6740857 ZPCVURCAQBKATP-NSHDSACASA-N 245.282 1.383 0 40 BDAB OC[C@H]1CCN(c2cnc3ccccc3n2)C1 52018053 XMZBSWURAVFMKO-JTQLQIEISA-N 229.283 1.448 0 40 BDAB CNC(=O)c1conc1-c1ccccc1 59789351 VBRDHOKGRLSOIM-UHFFFAOYSA-N 202.213 1.701 0 40 BDAB Cc1ccc(CNC(=O)c2cnn(C)c2)cc1 8190482 QGXYRBJTZUIFLY-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB C[C@@H]1C=C(C(F)F)NC(=S)[C@@H]1C#N 9426702 IXWXBLZGRVZYPU-RFZPGFLSSA-N 202.229 1.842 0 40 BDAB O=C(CC[C@@H]1CCCCN1)N1CCCC1 50931134 VIOMABWZLFDNOS-NSHDSACASA-N 210.321 1.531 0 40 BDAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NCc1ccncc1 61721398 YRNSPZWKVFXLAP-UWVGGRQHSA-N 248.282 1.055 0 40 BDAB COC(=O)c1cc(C=O)ccc1N(C)C 34484920 SWDNYMOZHXCCGW-UHFFFAOYSA-N 207.229 1.352 0 40 BDAB COC(=O)CN1CCCn2c1nc1ccccc12 20153974 SVRLKXYSQXSUSG-UHFFFAOYSA-N 245.282 1.419 0 40 BDAB CCc1ccc(C(=O)N[C@@H](C)CCC(=O)O)o1 70310700 FADWAHSKXHZKMM-QMMMGPOBSA-N 239.271 1.825 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCO1 1466469 CYNRGORMVRWSMU-NSHDSACASA-N 249.266 1.211 0 40 BDAB Cn1cc(NC(=O)c2ccc3c(c2)CCO3)cn1 25310837 QKHPBLNKNSFTOB-UHFFFAOYSA-N 243.266 1.607 0 40 BDAB CNC(=O)c1[nH]nc(C(C)C)c1Br 69950392 NESGECCWHRVIED-UHFFFAOYSA-N 246.108 1.655 0 40 BDAB NCCn1ncc(Br)c1C1CC1 20313055 YGWSTHXCUHUNMY-UHFFFAOYSA-N 230.109 1.482 0 40 BDAB CC(=O)OC/C=C/C(=O)OC(C)(C)C 35940148 LNLNELDBRUUZHS-AATRIKPKSA-N 200.234 1.447 0 40 BDAB OCc1cncn1Cc1cc(F)cc(F)c1 409423495 RVWGPCUGYBDNNF-UHFFFAOYSA-N 224.210 1.702 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@@](C)(C(=O)O)C1 62912679 URQNGFCWCWAUKO-CQSZACIVSA-N 247.294 1.932 0 40 BDAB CNC(=O)c1sc(-c2ccccn2)nc1C 4090391 YBJVDLSAPDIFCY-UHFFFAOYSA-N 233.296 1.873 0 40 BDAB CC[C@H](C)NC(=O)CNC(=O)OCC(C)C 409002322 NFBHYSZVBYUXBE-VIFPVBQESA-N 230.308 1.283 0 40 BDAB COC(=O)[C@H](N)Cc1ccc2ccccc2n1 69553523 UKHYUSPDQZTXNM-LLVKDONJSA-N 230.267 1.278 0 40 BDAB CC(C)CN[C@@H]1CCCN(c2cccnn2)C1 69872832 QCUUXDABHCOUSZ-GFCCVEGCSA-N 234.347 1.691 0 40 BDAB CN(C[C@H]1CCCO1)C(=O)/C=C/c1cccnc1 69896943 BZXIKRUNOSMKIB-KTRBRXNASA-N 246.310 1.732 0 40 BDAB O=Cc1ccccc1OCC(=O)NC1CC1 5653176 YRXFPIPGNRIHSN-UHFFFAOYSA-N 219.240 1.157 0 40 BDAB Cc1ccc(CNC(=O)N2CCOCC2)cc1 4828046 UFBMQJDGIGUCON-UHFFFAOYSA-N 234.299 1.537 0 40 BDAB Cc1csc2c(N3CCNCC3)ncnc12 15021064 MNZBSDAMHRPBLJ-UHFFFAOYSA-N 234.328 1.409 0 40 BDAB CC[C@H](C)[C@@H](N)c1nnc(SC)o1 8844260 RGIYMGKWTCDUBW-NTSWFWBYSA-N 201.295 1.837 0 40 BDAB NCCSCc1nc2ccccc2c(=O)[nH]1 7951897 NZMUOUFRBXYECV-UHFFFAOYSA-N 235.312 1.115 0 40 BDAB in-vitro Cc1ccc2[nH]c(COCC(=O)O)nc2c1C 19737142 HETFWMKZNCFNNK-UHFFFAOYSA-N 234.255 1.781 0 40 BDAB C[C@H](CC(=O)NCCS(C)(=O)=O)C(C)(C)C 84636777 HEYOECWCSGCIES-SECBINFHSA-N 249.376 1.220 0 40 BDAB CCCOCCOC(=O)c1ncncc1Cl 84756739 ZUDYSDQVSPEPBM-UHFFFAOYSA-N 244.678 1.713 0 40 BDAB CCN(Cc1c(F)cccc1F)S(C)(=O)=O 98009354 RHNBCIUAPBKQTK-UHFFFAOYSA-N 249.282 1.746 0 40 BDAB OC[C@@H](O)CSc1ccc(Cl)cn1 78763815 KTOPYBKPDUIDMW-SSDOTTSWSA-N 219.693 1.180 0 40 BDAB N[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21 95939950 RCXZIISFWJVMFA-MRVPVSSYSA-N 231.704 1.517 0 40 BDAB in-vitro Nc1noc(COc2ccc(F)cc2)n1 88613641 CBBITLGIMSSWQX-UHFFFAOYSA-N 209.180 1.370 0 40 BDAB in-vitro CCn1c(CC(=O)O)nc2ccccc21 28531665 UKVCJSWLMWNNQP-UHFFFAOYSA-N 204.229 1.683 0 40 BDAB CCNC(=O)c1cc(OC)c(OC)cc1N 20155461 MRFMNIZXBAQQHY-UHFFFAOYSA-N 224.260 1.036 0 40 BDAB CC(C)(C)N(CC(N)=O)[C@@H]1C=CCCC1 177838927 HIZKGMSYVDDZTI-SNVBAGLBSA-N 210.321 1.681 0 40 BDAB NCCCC[C@@H](N)C(=O)OCc1ccccc1 34144295 XXAYGJGDVLSEML-GFCCVEGCSA-N 236.315 1.186 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1NC2 521398699 IXRLWLHDGBGFPX-OPRDCNLKSA-N 226.320 1.652 0 40 BDAB COC(=O)[C@H](C)n1ccc(Br)n1 218295890 ZMUPTDBZXVQNBU-YFKPBYRVSA-N 233.065 1.380 0 40 BDAB C[C@@](C(=O)O)(c1cccs1)N1CCOCC1 70453230 DYHAFNMVIFWRST-NSHDSACASA-N 241.312 1.380 0 40 BDAB Clc1cccc(OC[C@H]2CNCCO2)c1 70834085 QPDQOUDOOAATJB-LLVKDONJSA-N 227.691 1.707 0 40 BDAB CCN1CC[C@H](CNCc2ccco2)C1 37484190 POVQSJUDYBHBQB-LLVKDONJSA-N 208.305 1.711 0 40 BDAB O=C(c1cc2ccccc2[nH]1)N1CCC[C@H](O)C1 35187096 TXWHPOMDBAKZJO-NSHDSACASA-N 244.294 1.765 0 40 BDAB NCC1(COC2CCSCC2)CC1 217798333 LWQFMWXXVMDCEB-UHFFFAOYSA-N 201.335 1.638 0 40 BDAB CSc1nc(Cl)cc(N2CCNCC2)n1 72203122 DYVHKSNMQBNOOF-UHFFFAOYSA-N 244.751 1.262 0 40 BDAB CCONC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 36391297 JLBLCAQTKWDQBU-KCJUWKMLSA-N 237.255 1.283 0 40 BDAB Cc1ccnc([C@H]2CCCN2c2ncccn2)n1 72357252 KBWXRDVTBUZLMN-LLVKDONJSA-N 241.298 1.917 0 40 BDAB COc1ccccc1OCc1ncc(C=O)cn1 49468284 ZCFFZXQACBFUCI-UHFFFAOYSA-N 244.250 1.877 0 40 BDAB COc1cccc(CCCN2CCCNCC2)c1 41301836 MSOIRQXKEDQAJH-UHFFFAOYSA-N 248.370 1.923 0 40 BDAB CCN(Cc1ccncc1)C[C@H]1CCCN1 42516886 HWSDVZGNPMYQIJ-CYBMUJFWSA-N 219.332 1.656 0 40 BDAB O[C@H]1CCCC[C@H]1n1nnnc1-c1ccncc1 225464291 JHGOIWZHCNUTRP-MNOVXSKESA-N 245.286 1.211 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)Nc1ccccn1 89938203 CAHWIJQFHSYQGG-JTQLQIEISA-N 234.303 1.249 0 40 BDAB Cc1cccc(C)c1C[C@H](C(=O)O)N(C)C 225141519 MEMIYNINMHTSMX-GFCCVEGCSA-N 221.300 1.861 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@@H]2CCC[C@H]21 89817839 NWNQYUGWOHSSQB-TUAOUCFPSA-N 223.316 1.957 0 40 BDAB OCCc1nc(Cl)n2c1CCCC2 225746661 KVRJIHFEXGCQSX-UHFFFAOYSA-N 200.669 1.408 0 40 BDAB N[C@@H]1COc2cccc(Br)c2C1 82351152 CITAWZRLKKMLNK-LURJTMIESA-N 228.089 1.711 0 40 BDAB CCOC(=O)c1cc(N2CCCCC2)on1 225006975 VIVMFVPOBDQMQV-UHFFFAOYSA-N 224.260 1.842 0 40 BDAB CC(C)N(CC(=O)O)C[C@H]1CCCN(C)C1 83318587 YDLXGVNHGPLXOK-NSHDSACASA-N 228.336 1.123 0 40 BDAB C[C@@H]1CNc2nc(C(F)(F)F)nc(O)c2C1 96517533 CLLNKOIXFZNWSH-BYPYZUCNSA-N 233.193 1.805 0 40 BDAB CCCCCOC(=O)Nc1nc(=O)[nH]cc1F 95933548 LBTQRHGOZGICFV-UHFFFAOYSA-N 243.238 1.648 0 40 BDAB Nc1cnn(CCO)c1-c1ccccc1F 96527589 ALCZGUUOIKHONH-UHFFFAOYSA-N 221.235 1.264 0 40 BDAB CC(C)c1nc(CC2CCNCC2)no1 96511439 KTLHJGAUWGYXCY-UHFFFAOYSA-N 209.293 1.735 0 40 BDAB CCn1ncc(NCc2cc(C)nn2C)c1C 256049519 AHKABTKRLQPPLB-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB C[C@H](O)CN1CCC[C@@H]([C@H]2CCCN2C)C1 252486989 QQVNFJUUBWYODO-YNEHKIRRSA-N 226.364 1.173 0 40 BDAB CC(C)NC(=O)Nc1ccc(CN)cc1 20209367 ZNJVGMFALNZTSB-UHFFFAOYSA-N 207.277 1.675 0 40 BDAB in-vitro c1cc2c(nc1CN1CC3(CCCO3)C1)CCC2 628427569 KPUGSIHDUTUDPT-UHFFFAOYSA-N 244.338 1.935 0 40 BDAB CNCc1cn([C@H]2CCCc3ccccc32)nn1 640948440 YKVZCUWUHQLEME-AWEZNQCLSA-N 242.326 1.923 0 40 BDAB NC[C@H](C(=O)O)c1cccc(Br)c1 44196589 GVIOMYJBOBTPKQ-QMMMGPOBSA-N 244.088 1.576 0 40 BDAB in-vitro Cc1ccc(CNC(=O)c2c(C)noc2C)cn1 47557129 HFGHSBRRZPJVJN-UHFFFAOYSA-N 245.282 1.925 0 40 BDAB O=C(NCc1ccc(C2CC2)nc1)[C@H]1CCCO1 1565521989 MGOQQZDCHJXKOM-CYBMUJFWSA-N 246.310 1.754 0 40 BDAB c1cnn(-c2cc(NC3CC3)ncn2)c1 1888856603 GPAFWUGFERUWQI-UHFFFAOYSA-N 201.233 1.237 0 40 BDAB CC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 5817079 KBRNSNRCZVKQHP-UHFFFAOYSA-N 245.234 1.274 0 40 BDAB O=C([C@@H]1CCCN1)N1CCCc2ccccc21 11754418 KMPFQBBADVGIHR-LBPRGKRZSA-N 230.311 1.718 0 40 BDAB Cc1nnc2s/c(=C\c3cccs3)c(=O)n12 12668785 KHKXVPDBJIRDRV-YVMONPNESA-N 249.320 1.069 0 40 BDAB Cc1cnc([C@@H]2CCCN(Cc3cnc[nH]3)C2)[nH]1 205688307 SZXCDKFCCINYHN-LLVKDONJSA-N 245.330 1.821 0 40 BDAB Cn1cc(-c2nccnc2[C@H]2CCCNC2)cn1 205690518 DGKGYXVUZRSMMZ-JTQLQIEISA-N 243.314 1.344 0 40 BDAB Nc1cc(F)ccc1NC(=O)[C@H]1CCCO1 20157370 DUJMERLNQROLBA-SNVBAGLBSA-N 224.235 1.525 0 40 BDAB CCN(CC)C(=O)Cc1ccccc1N 20155682 CJYPZQPGHGVNOH-UHFFFAOYSA-N 206.289 1.680 0 40 BDAB CCCC(=O)N1CCO[C@H](c2ccnc(C)n2)C1 2037597095 ZTLAMOVQMSQBKL-LBPRGKRZSA-N 249.314 1.485 0 40 BDAB Cc1cc(Nc2cnn(C)c2)n2nc(C)cc2n1 1565523022 XRVAPLUVIKOBQA-UHFFFAOYSA-N 242.286 1.823 0 40 BDAB COC(=O)c1ccnc(P(C)(C)=O)c1 1887617637 UHQRCARRAYVXLL-UHFFFAOYSA-N 213.173 1.116 0 40 BDAB c1cnc2nc3c(cc2c1)[C@H]1CC[C@@H](C3)N1 2087065687 ILKLBBOTKNWTMT-GXSJLCMTSA-N 211.268 1.979 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)c1ccc2ccccc2n1 585298106 PSNQFRQYPBSQIB-WCQYABFASA-N 242.278 1.488 0 40 BDAB N[C@@H]1COC[C@@H]1Oc1ccc2ccccc2n1 585651872 QXKMKJFGROOIMG-PWSUYJOCSA-N 230.267 1.340 0 40 BDAB Cc1c(F)cccc1NC(=O)C1(C(=O)O)CC1 50292700 JMAXRAPWPKZKIY-UHFFFAOYSA-N 237.230 1.937 0 40 BDAB CCOC(=O)NCCC(=O)N1CCCC[C@@H]1C 40520772 BWTACQMBOUUYCT-JTQLQIEISA-N 242.319 1.524 0 40 BDAB O=C(c1ccc(F)c(F)c1)n1cncn1 53822 RCIATCRNIPXGIO-UHFFFAOYSA-N 209.155 1.245 0 40 BDAB CCCCC(=O)N1CCCC[C@@H]1C(=O)O 11638475 LDNAMUPJSSBDIJ-SECBINFHSA-N 213.277 1.642 0 40 BDAB CCCc1nn(-c2ccccc2)c(=O)[nH]1 3845663 KGWLKAMEZMPFQB-UHFFFAOYSA-N 203.245 1.513 0 40 BDAB CC(=O)[C@@H]1[C@@H]2NC(=O)N[C@@]1(C)Oc1ccccc12 6357010 ADYPZCPTTOFRPG-WZRBSPASSA-N 246.266 1.354 0 40 BDAB NC[C@H]1CC[C@H](C(=O)Nc2nccs2)CC1 100209426 HLDPGSXMAKRBJC-DTORHVGOSA-N 239.344 1.847 0 40 BDAB CNC(=O)Cc1cc(Cl)ccc1OC 32841518 JAWZZINPAMAEFT-UHFFFAOYSA-N 213.664 1.637 0 40 BDAB C[C@H](Cc1ccccc1)NC(=O)/C=C\C(=O)O 103328558 PBKAUTSUBNRJGW-GQYWMQPJSA-N 233.267 1.375 0 40 BDAB C[C@H]1CC(=O)CC(=O)N1C(=O)OC(C)(C)C 59044258 UAPGGOOREDFMCD-ZETCQYMHSA-N 227.260 1.502 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1cc(F)ccc1F 54370077 AMJOERQHFXOVMY-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB OC1[C@]23CCC[C@]2(C3)C(O)[C@@]23CCC[C@]12C3 101004483 OOCVEKZQVWCOPA-APBBGKMSSA-N 220.312 1.843 0 40 BDAB c1ccc2c(c1)ncn2C[C@@H]1CCCN1 43495992 YYMMLBJLAJXWNW-JTQLQIEISA-N 201.273 1.788 0 40 BDAB in-vitro COc1ccc(CNC(=O)c2ccc[nH]2)cc1 1404011 DOJIPVBZQZECLY-UHFFFAOYSA-N 230.267 1.953 0 40 BDAB Nc1ccccc1CC(=O)NC1CCCC1 20155714 FXOAJITZWPNBAM-UHFFFAOYSA-N 218.300 1.870 0 40 BDAB COC(=O)c1cc(OC)c2ocnc2c1 43827472 CHLOLBJKPXUMIJ-UHFFFAOYSA-N 207.185 1.623 0 40 BDAB CN(C)C(=O)CCC(=O)c1ccccc1 1705728 VYCPKDIRZIXUEK-UHFFFAOYSA-N 205.257 1.738 0 40 BDAB CN1CCN(C(=O)/C=C/c2ccco2)CC1 57322414 NGBCZGKRNIDIRG-SNAWJCMRSA-N 220.272 1.067 0 40 BDAB O=C([C@@H]1CCOC1)N1CCc2ccccc2C1 66894525 ZXIILMAHWQWIRB-CYBMUJFWSA-N 231.295 1.608 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)on1 45447722 SPBGCUHBQBJBSU-RKDXNWHRSA-N 224.260 1.232 0 40 BDAB COC(=O)CC(=O)[C@@H](C)Cn1cc(Cl)cn1 48623098 UGUCOOVLZFQBHW-ZETCQYMHSA-N 244.678 1.305 0 40 BDAB CCN1CCC[C@H](NC(=O)c2ccc(C)o2)C1 48753391 NOMQETGOTAIGSA-NSHDSACASA-N 236.315 1.802 0 40 BDAB COc1ccc([C@](C)(O)[C@H]2CCCN2)cc1 69842462 XAJLILFYLVEXSH-OLZOCXBDSA-N 221.300 1.655 0 40 BDAB in-vitro COc1ccc(N2C[C@H](CN)CC2=O)cc1 6018312 IQCQAUGHRIVTBI-VIFPVBQESA-N 220.272 1.007 0 40 BDAB in-vitro C[C@H]1C[C@H](C)CN(c2ncnc3c2cnn3C)C1 4338755 JTSXKGWYVCWGQO-UWVGGRQHSA-N 245.330 1.846 0 40 BDAB COC(=O)CSc1nc(-c2ccccc2)n[nH]1 6379313 UQDLUZLOSOQAKN-UHFFFAOYSA-N 249.295 1.737 0 40 BDAB C[C@H](c1ccc(F)c(F)c1)N(C)S(C)(=O)=O 65554126 VPTLSPHFGZJQCZ-SSDOTTSWSA-N 249.282 1.917 0 40 BDAB O=C(O)[C@H]1CS[C@@H](/C=C/c2ccccc2)N1 5515250 AVCZCIMDECJOPA-JNQBIPAQSA-N 235.308 1.816 0 40 BDAB COc1ccc(-c2ncon2)cc1OC 6668677 CHYDZUVPCMOQDK-UHFFFAOYSA-N 206.201 1.754 0 40 BDAB Cc1ccn(S(=O)(=O)c2ccccc2)n1 4867815 CGMGMNUBPWIFEJ-UHFFFAOYSA-N 222.269 1.429 0 40 BDAB CCOc1ccccc1C(=O)N[C@H]1CCCNC1 19405937 UWECKRSFJSZBOQ-NSHDSACASA-N 248.326 1.567 0 40 BDAB O=C([C@H]1CCCN1)N1CCc2cccc(F)c2C1 83917491 CJSQEJZJJGAPJA-CYBMUJFWSA-N 248.301 1.462 0 40 BDAB NC[C@H]1CCCC[C@@H]1Nc1cnccn1 84213346 JVPSTNDQRGSJIV-ZJUUUORDSA-N 206.293 1.406 0 40 BDAB OCCN[C@H]1CCc2cc3c(cc21)OCCO3 95419461 HHSOOBCAMUJCTA-NSHDSACASA-N 235.283 1.027 0 40 BDAB C[C@H](NC1=NCc2ccccc21)C(=O)O 28465622 HWBOYMWDWHAXPB-ZETCQYMHSA-N 204.229 1.010 0 40 BDAB C[C@H](C(=O)N(C)S(C)(=O)=O)c1cccs1 98018981 BYDKZYNMFZQDAF-ZETCQYMHSA-N 247.341 1.270 0 40 BDAB O=C(CSc1ncc[nH]1)Nc1cccnc1 78931916 HEDJCQPOXUUNJT-UHFFFAOYSA-N 234.284 1.536 0 40 BDAB CCCCNC(=O)NCCCn1cccn1 27928373 WOQOYFPYBFDZFY-UHFFFAOYSA-N 224.308 1.373 0 40 BDAB CCCC1=NN(c2ncccn2)C(=O)C1 35728342 XFRHTEDJQUWOMQ-UHFFFAOYSA-N 204.233 1.369 0 40 BDAB CCNCCn1ncc([C@@H](C)OC)c1C 72219905 AFKVXLFHRJVHKX-SNVBAGLBSA-N 211.309 1.508 0 40 BDAB CN(CCOc1ccc(F)cc1)CC(=O)O 35084299 SECKYEOFJPXDQX-UHFFFAOYSA-N 227.235 1.221 0 40 BDAB COc1ccccc1[C@@H](CN)N1CCCC1 38337195 POEBBICUEKUPHT-GFCCVEGCSA-N 220.316 1.791 0 40 BDAB in-vitro C[C@@H]1CN(Cc2nc(C3CC3)no2)C[C@@H](C)O1 43999548 DXEHNQOFOJCSDQ-RKDXNWHRSA-N 237.303 1.556 0 40 BDAB CN(C)[C@@](C)(C(=O)O)c1c(F)cccc1F 37357851 ZDCCYOLFDXRISH-LLVKDONJSA-N 229.226 1.826 0 40 BDAB Cc1cc(C)nc(SCC(=O)NC2CC2)n1 36733311 AXYPLRUSOBEJAL-UHFFFAOYSA-N 237.328 1.464 0 40 BDAB C[C@@H]1CCCN(C(=O)CC2CCN(C)CC2)C1 74920976 TZFASWUBIWGGRN-GFCCVEGCSA-N 238.375 1.977 0 40 BDAB CN(Cc1cc(Cl)ccc1Cl)C(=O)CN 79420215 DQRAZZBVUJWJOZ-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB C[C@H]1CN(Cc2nc(C3CC3)no2)C[C@H](C)O1 43999546 DXEHNQOFOJCSDQ-IUCAKERBSA-N 237.303 1.556 0 40 BDAB NC(=O)c1ccc(Oc2ccccc2C=O)nc1 70453841 MWBUUJCLYIZLJN-UHFFFAOYSA-N 242.234 1.785 0 40 BDAB CCCOC(=O)c1cc(N)ccc1N(C)C 48671175 HXYXQTZSEKBXBW-UHFFFAOYSA-N 222.288 1.902 0 40 BDAB Cc1cc(C)c2c(=O)ccn(CC(N)=O)c2c1 225753067 VMSCNNJDFUWCGH-UHFFFAOYSA-N 230.267 1.104 0 40 BDAB O=C(Nc1cnns1)[C@@H]1CC=CCC1 191293259 WCOFZCSWYRDKBP-SSDOTTSWSA-N 209.274 1.833 0 40 BDAB O=C(O)c1cc(=O)cc(-c2ccccc2)[nH]1 43465039 JHTPXNBDZWVZGK-UHFFFAOYSA-N 215.208 1.740 0 40 BDAB CC1(C)C(=O)Nc2ccc(OCC(=O)O)cc21 85393724 OQPOWSNVBARLNS-UHFFFAOYSA-N 235.239 1.380 0 40 BDAB Cc1nc(NC[C@@H]2CCCO2)ncc1C(=O)O 40175407 DSQDDLURSHNMDB-QMMMGPOBSA-N 237.259 1.074 0 40 BDAB Cc1cccc(C)c1NCC(=O)N1CC[C@H](O)C1 85379951 LJYCTFXXKGCZMM-LBPRGKRZSA-N 248.326 1.309 0 40 BDAB Cc1cc(-c2ccc(C(=O)O)o2)nn1C 85392423 YRVDAUVFJHNPCT-UHFFFAOYSA-N 206.201 1.687 0 40 BDAB c1cc(C2CCNCC2)n2ccnc2c1 82382093 ZQUXRCYCHHTDNJ-UHFFFAOYSA-N 201.273 1.801 0 40 BDAB COc1ccc(CNC(=O)c2cnco2)cc1 82307562 PSXYQJNWXFPGFR-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB C=C(C(=O)OCC)C(=O)OC(C)(C)C 144093677 MXEZPCPNBQZOKP-UHFFFAOYSA-N 200.234 1.447 0 40 BDAB C[C@H](c1ccncc1)N(C)Cc1ncc[nH]1 91987325 GRPIRWRNQDDZBQ-SNVBAGLBSA-N 216.288 1.998 0 40 BDAB O=C1N[C@]2(CCSC2)Nc2ccccc21 9741293 MKMCKAWWXFTUAQ-NSHDSACASA-N 220.297 1.675 0 40 BDAB Cc1ccc(-n2cnc(C(=O)O)n2)cc1 91361905 JIMBONOEULDCLW-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB O=Cc1cncc(S(=O)(=O)C(F)(F)F)c1 252508466 XNSMMDQLCQXLAS-UHFFFAOYSA-N 239.174 1.188 0 40 BDAB CC(C)Cn1ccc(CNCc2ccnn2C)n1 256054171 VEUPBYFDKZWCNP-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB FCCn1ccc(CNCc2ccco2)n1 256055168 ZNDUEVLIQMTZCW-UHFFFAOYSA-N 223.251 1.735 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)C[C@@](C)(O)CO2 953089947 RDWYYCSJSYQEAT-LLVKDONJSA-N 243.303 1.147 0 40 BDAB COCc1nnc2n1CCN(C(C)C)[C@@H]2C 585096694 AMOBFPKCMXXUFH-SECBINFHSA-N 224.308 1.210 0 40 BDAB C/C=C/C=C(\C)C(=O)N[C@H](CO)[C@@](C)(O)CC 49601593 PHCDULUANYZTRK-OLCLEIOVSA-N 241.331 1.147 0 40 BDAB biogenic,in-vitro COC(=O)[C@H](NC(=O)c1ccoc1)C(C)C 35174729 WWYSVAIYIXYUEF-SECBINFHSA-N 225.244 1.207 0 40 BDAB N[C@@H]1CCC(=O)N[C@H]1c1cccc(F)c1 70647542 BPSRREZKQYQQDX-KOLCDFICSA-N 208.236 1.104 0 40 BDAB CCc1c(C)[nH]c([C@](C)(N)CC)nc1=O 70948769 SKCJYXKKFAZHCF-LLVKDONJSA-N 209.293 1.225 0 40 BDAB C[C@H](CCO)Nc1nc2ccccc2cc1CO 77226214 HNXZSEOPEGGFLO-SNVBAGLBSA-N 246.310 1.910 0 40 BDAB O=C(NC[C@@H]1CCCO1)NCC(F)(F)F 78335994 JLWUQGSQULKEJN-LURJTMIESA-N 226.198 1.027 0 40 BDAB C[C@@H]1CCC[C@@H]1NC(=O)c1ccc2[nH]nnc2c1 84691763 SFBXJNAMANYWNR-SCZZXKLOSA-N 244.298 1.876 0 40 BDAB CN(C)C(=O)CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 102218654 PWWMACGMUVFMRH-RISCZKNCSA-N 238.375 1.975 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CN[C@@]2(C)C1 238210028 ODUCJWIZYUPUQF-KCJUWKMLSA-N 212.293 1.215 0 40 BDAB CCn1ncc(NC(=O)OC(C)(C)C)c1N 1548918970 YMASMPGMLYQUBA-UHFFFAOYSA-N 226.280 1.832 0 40 BDAB Cc1[nH]c(-c2ccccc2O)[n+]([O-])c1C 5535650 OZNUGKWAWRMEID-UHFFFAOYSA-N 204.229 1.638 0 40 BDAB CCOP(=O)(OCC)C1OCCCO1 5663154 SHXWNJYLYKOOLP-UHFFFAOYSA-N 224.193 1.973 0 40 BDAB Cc1ccc2[nH]c(=O)c(CCC(=O)O)cc2c1 11981897 JRXVHEQYIPNAET-UHFFFAOYSA-N 231.251 1.854 0 40 BDAB CCCN1CCN(C[C@@H](N)c2ccccc2)CC1 19257295 OASXFGBPKVGFJK-OAHLLOKOSA-N 247.386 1.714 0 40 BDAB O=C(NCCc1ccccc1)[C@H]1CCCNC1 19413575 HRHYZXGCLISZSA-ZDUSSCGKSA-N 232.327 1.345 0 40 BDAB N[C@@H]1[C@H](NC(=O)OCc2ccccc2)C[C@H]2C[C@@H]12 575440862 QRKQXCJENHSQTK-LPWJVIDDSA-N 246.310 1.649 0 40 BDAB O=C(CC1CC1)N1CC[C@@H](Oc2ncccn2)C1 575604877 CPGBDUBVBMCVOJ-LLVKDONJSA-N 247.298 1.256 0 40 BDAB CC1(C)C[C@H](N)C[C@@H](Oc2ncncc2F)C1 1776007872 IRIFDFIOSSGBJU-RKDXNWHRSA-N 239.294 1.901 0 40 BDAB CCCC(=O)Nc1nnc(-c2cc(C)n(C)n2)o1 11693824 KHGPSOPEJYQRPI-UHFFFAOYSA-N 249.274 1.517 0 40 BDAB N[C@H](Cc1ccccc1)CN1CCCC1 20071387 YDLCAQYNXGDYTM-CYBMUJFWSA-N 204.317 1.652 0 40 BDAB O=C(O)c1cnn(-c2ccc(Cl)cc2)n1 20246500 SNQMLMMVRAJADL-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB in-vitro OCCn1nc(C(F)F)cc1C(F)F 20313200 NXCICUFLXZLURD-UHFFFAOYSA-N 212.146 1.751 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)c1ccccc1 1583690 WIJPGRLOJGSUFK-NEPJUHHUSA-N 219.284 1.720 0 40 BDAB CCCc1ccc2c(N)c(C(N)=O)sc2n1 78616 LNBFHZPBBDSARD-UHFFFAOYSA-N 235.312 1.930 0 40 BDAB COc1ccccc1CNCCN1CCCC1 20126733 JVAKXHUHRJJPJO-UHFFFAOYSA-N 234.343 1.881 0 40 BDAB Cc1ccccc1CNC(=O)c1cccnc1N 50201916 YXRLNRFXJLBMNG-UHFFFAOYSA-N 241.294 1.902 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2ccc(F)cc2)C1 20357912 VRKHVGAKVPJAMZ-SNVBAGLBSA-N 223.247 1.732 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCCO1)C(=O)O 50959058 LGGVWDHSBIKDOX-LPEHRKFASA-N 243.303 1.171 0 40 BDAB CC(C)(CO)C1=NO[C@](O)(C(F)(F)F)C1 91872 PNSWEEJKYNGZNN-ZETCQYMHSA-N 227.182 1.032 0 40 BDAB CC(=O)Nc1ccc(OCC(=O)N(C)C)cc1 36752325 YTTZGZDOBVVMSW-UHFFFAOYSA-N 236.271 1.112 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(F)c(C(N)=O)c1 31987995 AQUXEKSVKSCQTL-XPUUQOCRSA-N 236.246 1.519 0 40 BDAB N[C@H](Cc1cccc(Cl)c1F)C(=O)O 2528397 LSZBXQYJHCORIE-SSDOTTSWSA-N 217.627 1.434 0 40 BDAB NC(=O)c1[nH]ccc1NCc1ccccc1 1581868 DSIXOLJOPZPOGN-UHFFFAOYSA-N 215.256 1.726 0 40 BDAB N=c1ccn(C[C@@H](O)COc2ccccc2)cc1 1699151 NBUCKBCURZMBSX-CYBMUJFWSA-N 244.294 1.407 0 40 BDAB CCC(=O)Nc1cccc2c1OCC(=O)N2C 40630790 PGZZVDFTMDPFIJ-UHFFFAOYSA-N 234.255 1.390 0 40 BDAB CCC(=O)N[C@@H](C(=O)O)c1ccccc1 11890413 HVTUONCHNDNNHF-SNVBAGLBSA-N 207.229 1.339 0 40 BDAB in-vitro CCOC(=O)C[C@](C)(O)c1cccc(O)c1 52248553 ORUYRGYWTBCGMB-LBPRGKRZSA-N 224.256 1.553 0 40 BDAB in-vitro CC(C)(O)c1cc(O)n(Cc2ccccc2)n1 104220562 RCKIEDIQQZNJCD-UHFFFAOYSA-N 232.283 1.864 0 40 BDAB O=Cc1cccn1-c1ccc(C(=O)O)c(O)c1 8701970 WVDDOLQWXXTYGY-UHFFFAOYSA-N 231.207 1.694 0 40 BDAB Cc1cc(-n2nnc3ccccc32)nc(C)n1 12016566 NBJWPOOZXQLOOV-UHFFFAOYSA-N 225.255 1.827 0 40 BDAB O=C(NCCc1ccccn1)c1ccccn1 41295742 DUAPRLROAUMWRO-UHFFFAOYSA-N 227.267 1.449 0 40 BDAB C[C@H](Cc1ccccc1)C(=O)N1CCOCC1 41318598 UTOZWPOGYMDGTQ-GFCCVEGCSA-N 233.311 1.724 0 40 BDAB CC(C)CCC(=O)NCCNC(=O)C1CC1 41598002 VPVTTXAHDHYYPU-UHFFFAOYSA-N 226.320 1.065 0 40 BDAB COc1ccc(C(=O)CN2CCO[C@@H](C)C2)cc1 37332923 KLJHOJZSBFGXAZ-NSHDSACASA-N 249.310 1.599 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]21 104468700 QCMOOMFLHZAZRW-FPQZTECRSA-N 249.335 1.858 0 40 BDAB O=C(O)c1cc(Cn2cccn2)cs1 12357630 OPKYOQJSJSCWTO-UHFFFAOYSA-N 208.242 1.691 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)Cc2ccco2)no1 42381739 VDPUCWFDTFNHMU-QMMMGPOBSA-N 234.255 1.937 0 40 BDAB O=C(COc1cccc2cccnc12)NC1CC1 23376330 AAHMJNCRTGKPJK-UHFFFAOYSA-N 242.278 1.892 0 40 BDAB Cc1ccc2c(c1)C(C)(C)[C@@]1(C)NC(=O)CN21 1086447 RRCUVEQOVCHJJL-AWEZNQCLSA-N 230.311 1.939 0 40 BDAB biogenic O=C(/C=C1/SC(=O)NC1=O)Nc1ccccc1 1237881 NAXSBLRSPVANEC-SOFGYWHQSA-N 248.263 1.492 0 40 BDAB C[C@H](CO)NC(=O)Nc1ccc2c(c1)CCC2 34519599 WTPPMHMPYJYZLL-SECBINFHSA-N 234.299 1.678 0 40 BDAB COC(=O)C1C[C@H]2CCC[C@H](C1)C2(OC)OC 103707668 PSDMDXYMOWJTEU-GHMZBOCLSA-N 242.315 1.975 0 40 BDAB Cc1nnc(-c2ccccc2)nc1N(C)C 1397788 SPYADVNGMOHOJP-UHFFFAOYSA-N 214.272 1.913 0 40 BDAB O=C(NC1(C(=O)O)CC1)c1ccccc1 34628008 PZZDJDOTSZSBII-UHFFFAOYSA-N 205.213 1.034 0 40 BDAB O=C1[C@H]2[C@H]3C[C@H]4[C@@H]5C[C@](Br)([C@@H]42)[C@@H]1[C@H]53 100019685 ONLMMKWZAHZSBP-RHOKRFFPSA-N 239.112 1.851 0 40 BDAB COC(=O)c1ccc([C@@H]2CCNC2)cc1 44135372 JIBSJYGJWVQJIM-LLVKDONJSA-N 205.257 1.550 0 40 BDAB NCC1=N[C@H](N)c2c(sc3c2CCCC3)N1 20018497 IZBCIPAUZYHODG-JTQLQIEISA-N 236.344 1.367 0 40 BDAB Cc1ccc(C(=O)C(=O)Nc2ccn(C)n2)cc1 48381444 FMCXKLFDABBKTF-UHFFFAOYSA-N 243.266 1.550 0 40 BDAB CNC(=O)[C@@H]1CCCN1C(=O)c1cccs1 48368216 NVEYLSFRQFQQAR-QMMMGPOBSA-N 238.312 1.099 0 40 BDAB COCCNC(=O)CN(C)C1CCCCC1 48613644 QLCFQUFVMQEMFA-UHFFFAOYSA-N 228.336 1.014 0 40 BDAB COc1cccc(NS(=O)(=O)C2CC2)c1 38489938 LPUHLTALYDIBCV-UHFFFAOYSA-N 227.285 1.599 0 40 BDAB CC[C@@H](C(=O)O)N1CCOc2ccccc2C1 63012907 LZYAJOJDEOIMOA-NSHDSACASA-N 235.283 1.744 0 40 BDAB CC(=O)N1CCC(C(=O)n2nc(C)cc2C)CC1 13323291 DMRHPAUEGJQYEC-UHFFFAOYSA-N 249.314 1.399 0 40 BDAB CC(C)C(C)(C(=O)NCCO)C(C)C 113499405 CUNIMRNZTKYNGN-UHFFFAOYSA-N 201.310 1.413 0 40 BDAB O=Cc1ccc(CN2CCSCC2)o1 6222034 YAHFFZSFLGRPSV-UHFFFAOYSA-N 211.286 1.641 0 40 BDAB in-vitro O=C(O)[C@H]1CC=CC[C@H]1C(=O)n1cccn1 6343017 OSMWZCZLRCBONG-BDAKNGLRSA-N 220.228 1.190 0 40 BDAB O=C1OCCN1CCN1CCCCCCC1 65610061 ISCSBNKXGPKLGU-UHFFFAOYSA-N 226.320 1.705 0 40 BDAB Cc1nc(CSc2n[nH]c(N)n2)cs1 6606505 NNJVGNRZNSAZCL-UHFFFAOYSA-N 227.318 1.444 0 40 BDAB COc1cc(Br)ccc1OCCO 66325623 OBTNRJHVCRRFPZ-UHFFFAOYSA-N 247.088 1.829 0 40 BDAB COC(=O)C(C)(C)CN[C@H]1CC[C@@H](C)C1 96005933 JGCUQQWTFCIAMA-ZJUUUORDSA-N 213.321 1.964 0 40 BDAB CSc1ccccc1C(=O)Nn1cnnc1 7684170 LVTVSXHBPLKSFO-UHFFFAOYSA-N 234.284 1.384 0 40 BDAB Cc1ccccc1C[C@H](C)NC[C@]1(O)CCOC1 90849989 MCMYYQAAAIHSOE-DZGCQCFKSA-N 249.354 1.667 0 40 BDAB NC(=S)C[C@@H]1C(=O)Nc2ccccc21 110768707 GTMXOUKMADYSKC-ZETCQYMHSA-N 206.270 1.399 0 40 BDAB C[C@H]1C[C@@H]1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C 72094595 HFXXJCVYVIZGKB-CBAPKCEASA-N 245.282 1.005 0 40 BDAB C[C@H](N)c1cccc(N2CCNC2=O)c1 83684240 PMCPAVYDLLPCEE-QMMMGPOBSA-N 205.261 1.236 0 40 BDAB in-vitro CCc1noc([C@H](C)Nc2cnn(C)c2)n1 97059988 ARUSIKWJIVCKJQ-ZETCQYMHSA-N 221.264 1.539 0 40 BDAB Cn1nc(-c2ccccc2)cc1C(N)=O 95075664 YPVALHZTBOAEGW-UHFFFAOYSA-N 201.229 1.186 0 40 BDAB CCOC(=O)c1csc(C2CCNCC2)n1 75869490 LHNMNSLNPGLLEM-UHFFFAOYSA-N 240.328 1.787 0 40 BDAB C[C@H](NC(=O)Nc1cccnc1)c1ccon1 95462262 IQAMAZSQXRJVMO-QMMMGPOBSA-N 232.243 1.952 0 40 BDAB C[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)C[C@@H](C)O1 95864179 HJMJZDVMWMDIGL-NQBHXWOUSA-N 248.326 1.322 0 40 BDAB in-vitro CCCCC(=O)Nc1cc(OC)ncn1 95973861 PJLUSHATFCWYRQ-UHFFFAOYSA-N 209.249 1.614 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CC[C@@H](C(=O)O)C2)cc1 95961812 VRDAPWUWOORNQN-VXGBXAGGSA-N 247.294 1.978 0 40 BDAB Cc1nc(Cl)cc(N(C)CC[C@H](C)O)n1 78416519 WOWGYWNPNHEZOH-ZETCQYMHSA-N 229.711 1.646 0 40 BDAB CC(=O)c1ccc(C(F)(F)C(=O)O)[nH]1 74942031 BFEIDMKODKXIOA-UHFFFAOYSA-N 203.144 1.394 0 40 BDAB O=C(O[C@@H]1CCCS(=O)(=O)C1)C1CCCC1 75106580 PNSVNDMAGCJOIA-SNVBAGLBSA-N 246.328 1.297 0 40 BDAB COc1cccc(C(=O)N2CCN[C@@H](C)C2)c1 62617029 PDGZWOJOOWTIAB-JTQLQIEISA-N 234.299 1.129 0 40 BDAB Cc1ccccc1[C@](C)(CN)N1CCOCC1 70453401 VTGCZDKMZMQGAC-AWEZNQCLSA-N 234.343 1.501 0 40 BDAB O[C@@]1(c2cccc(C(F)(F)F)c2)CCNC1 71535085 FEZHIKGQODPJMI-JTQLQIEISA-N 231.217 1.886 0 40 BDAB O=C(CC1CCCC1)N1CC[C@H]2CNC[C@H]21 37865202 NTNTVAWHCDPHIW-NWDGAFQWSA-N 222.332 1.387 0 40 BDAB CC(C)N(CCN)C[C@@H]1CCCCN1C 79406290 XIFUVZHNNRYTEM-LBPRGKRZSA-N 213.369 1.140 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2O)n[nH]1 38764291 GPQZEWMWNLTQJG-UHFFFAOYSA-N 233.227 1.354 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NC[C@@H]1COc2ccccc2O1 31038559 JQUMIPASMNSTDB-GMTAPVOTSA-N 247.294 1.599 0 40 BDAB CCOC(=O)[C@H](N)[C@](C)(CC)N(CC)CC 72210569 XYINXNDVJREPAP-JQWIXIFHSA-N 230.352 1.387 0 40 BDAB CCCN[C@@H]1CCc2nc(N)sc2[C@H]1O 77032225 UWNDKVURLHPSSG-SVRRBLITSA-N 227.333 1.073 0 40 BDAB Cc1cc([C@H]2CCCCN2C=O)c[nH]c1=O 72217990 CRHYOYWYKHIDSB-LLVKDONJSA-N 220.272 1.367 0 40 BDAB CC(C)Cn1cc(C(=O)[C@H]2C[C@@H]2C(=O)O)cn1 217828474 ATNAUUTWMNQNCZ-UWVGGRQHSA-N 236.271 1.443 0 40 BDAB CC(=O)N1CCO[C@@H](c2ccc(N(C)C)cn2)C1 72381514 XXCSCABDXMHXMV-CYBMUJFWSA-N 249.314 1.067 0 40 BDAB O=C(O)c1ccc(=O)n(CCc2ccccn2)c1 48233668 CVOVZMWSLUEYGV-UHFFFAOYSA-N 244.250 1.184 0 40 BDAB COc1cccc(-c2nnc3n2CCCN3)c1 40176391 HWYZLTHWGPFXIA-UHFFFAOYSA-N 230.271 1.769 0 40 BDAB CN(C)c1ccc(Cl)cc1NC(N)=O 76018209 GDOAJIHXGJHMKD-UHFFFAOYSA-N 213.668 1.897 0 40 BDAB CCC(=O)c1ccc(N2CCN(C)CC2)nc1 72225523 YBEVCPXJTVZVDI-UHFFFAOYSA-N 233.315 1.426 0 40 BDAB C=Cc1ccc(N2CCN(C=O)CC2)nc1C 72224736 DMWGMLLKKPLGSJ-UHFFFAOYSA-N 231.299 1.311 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)c1ccc(F)cc1 81907184 WDQSMURPCDSPPB-QMMMGPOBSA-N 244.287 1.832 0 40 BDAB CCc1nc([C@@H](N)c2ccccc2)n[nH]1 48630909 STMPUBBWSIQIRZ-JTQLQIEISA-N 202.261 1.415 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)SCC(C)(C)C 225640301 ARPSKBLRIQGKJO-SSDOTTSWSA-N 232.349 1.610 0 40 BDAB C[C@H]1CCN(Cc2cc[nH]c2)CCS1(=O)=O 192047492 GQMNOHNNQPGJJL-JTQLQIEISA-N 242.344 1.024 0 40 BDAB Cc1ccnc(COc2cccc(N)c2)n1 82534959 SBWXQPTZGOTKLI-UHFFFAOYSA-N 215.256 1.946 0 40 BDAB CCNC(=O)c1cc(N)ccc1NCCOC 225457330 LMKDAWJUMGNXBT-UHFFFAOYSA-N 237.303 1.077 0 40 BDAB N=C(N)SCc1nc(-c2cccs2)no1 83589055 LXUHAOCVCOAMFM-UHFFFAOYSA-N 240.313 1.925 0 40 BDAB CCN(CC)CCNCc1cnn(C(C)C)c1 226238077 IAKOWAPDBLRROP-UHFFFAOYSA-N 238.379 1.895 0 40 BDAB COc1cccc([C@@H](N)c2nc(C3CC3)n[nH]2)c1 95533591 HFVPYCLMKZTDQQ-LLVKDONJSA-N 244.298 1.739 0 40 BDAB C[C@@H]1CN(C)C[C@@H](C)N1C(=O)Cc1cccnc1 95440456 HBWVXUKWEFNEHD-VXGBXAGGSA-N 247.342 1.175 0 40 BDAB CCc1csc(CN2CCN(C)CC2)n1 95971289 QRTVJJDUSHNTCB-UHFFFAOYSA-N 225.361 1.453 0 40 BDAB CNC(=O)[C@@H]1C[C@]12CCc1ccccc12 98014305 HNOLSXDVHIWPAL-AAEUAGOBSA-N 201.269 1.637 0 40 BDAB Fc1ccc(CNC2CCNCC2)c(F)c1 51016997 FPQNJPSIAOUUJF-UHFFFAOYSA-N 226.270 1.806 0 40 BDAB C[C@H]1CN(c2ncc(F)cn2)C[C@@H](C)O1 253472325 LJOAJJLCCZJFRA-OCAPTIKFSA-N 211.240 1.229 0 40 BDAB c1cnc(N2CCC[C@H](c3cnco3)C2)cn1 257319041 VQKRAZMNFRGTPL-JTQLQIEISA-N 230.271 1.849 0 40 BDAB Cc1nn(C)cc1NCc1ccnn1C(F)F 256052079 LVLJHSDAZNGWTO-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB CC(C)Cn1nccc1CNCCN(C)C 256051399 JAJVGVALANZSEI-UHFFFAOYSA-N 224.352 1.190 0 40 BDAB Cc1cc(NC(=O)NC2(C)COC2)cs1 640637582 KIWMQGGYSXTAOW-UHFFFAOYSA-N 226.301 1.967 0 40 BDAB Cc1noc(CNC(=O)c2ccccc2)n1 44454793 NBRPRKYKCGOUGK-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB COCCCN(C)[C@@H](C(N)=O)c1ccccc1 49331900 URXBWNDADUCGMZ-GFCCVEGCSA-N 236.315 1.181 0 40 BDAB CN(C)c1ncccc1NC(=O)COCC1CC1 89322897 MQFPLZOKOJUFQO-UHFFFAOYSA-N 249.314 1.513 0 40 BDAB O=C(c1ncccn1)N1[C@H]2C=CC[C@H]1CC2 585379327 JLAWDLDFLCRJQL-UWVGGRQHSA-N 215.256 1.410 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@@H]2CC=CC[C@H]2C1 84338936 GFRAGULVYKFVOO-RYUDHWBXSA-N 244.294 1.413 0 40 BDAB CCCc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1 95954966 RJGVJXXJKTWBRG-VIFPVBQESA-N 234.299 1.243 0 40 BDAB N[C@H]1CC[C@H](NC(=O)c2ccncc2)CC1 100809634 UXSZNUFRMVAARS-PHIMTYICSA-N 219.288 1.081 0 40 BDAB CC[C@@H]1C[S@](=O)[C@@H]2C[C@@H](C)CC[C@@H]2N1 227583434 ZMZFJYVAVJKLOM-DMIRSCGOSA-N 215.362 1.674 0 40 BDAB CC(C)[C@@H](N)Cn1nc(C2CC2)ccc1=O 13566350 HOBMAQPFPQCWMD-JTQLQIEISA-N 221.304 1.104 0 40 BDAB Cc1cccc(NC(=O)CN2CCNC2=S)c1 16769013 WZBJCLUCZLLXAV-UHFFFAOYSA-N 249.339 1.124 0 40 BDAB O=S1(=O)[C@H]2C=CC=C[C@H]2[C@@H]2C=CC=C[C@H]21 16789910 MGTGABPCZWXAIV-FIQHERPVSA-N 220.293 1.636 0 40 BDAB CCC(=O)NCc1ccc(C(=O)O)cc1 19391625 VRALAFRLCDFPAX-UHFFFAOYSA-N 207.229 1.411 0 40 BDAB COCC(=O)N1CCC(c2ccccn2)CC1 19695516 YPRCHXZNCYJBLC-UHFFFAOYSA-N 234.299 1.434 0 40 BDAB COP(=O)(CCP(=O)(OC)OC)OC 2584552 YYZHSSQTEZXNGC-UHFFFAOYSA-N 246.136 1.958 0 40 BDAB COCCNC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C 15348207 ALEXQCVIKWQWQU-GARJFASQSA-N 244.404 1.922 0 40 BDAB CC(C)[C@@H](C)NC(=O)c1cccc(C(N)=O)c1 23081753 AFOBJIGDVJWUMB-SECBINFHSA-N 234.299 1.560 0 40 BDAB NC(=O)CCOc1cccc(Br)c1 24763249 VXJGBZMQCXZDDN-UHFFFAOYSA-N 244.088 1.703 0 40 BDAB CC(C)C(=O)CNC(=O)[C@H](O)c1ccccc1 135152471 CGWSCSQMFQYBAI-GFCCVEGCSA-N 235.283 1.061 0 40 BDAB Cn1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)cn1 37400942 NYHWSMLJQIFFIY-UHFFFAOYSA-N 242.238 1.662 0 40 BDAB O=C(c1ccncc1)N1CCN2CCC[C@@H]2C1 27932752 UTTQDQXGZNYMLV-GFCCVEGCSA-N 231.299 1.002 0 40 BDAB CC[C@@H](C)NS(=O)(=O)N(C)C1CCCCC1 40061592 IDPOQBRVWFIASV-SNVBAGLBSA-N 248.392 1.884 0 40 BDAB CCCOC(=O)c1cnc2sccn2c1=O 40139458 AGWUVYUOLMZIJU-UHFFFAOYSA-N 238.268 1.323 0 40 BDAB CCO[C@H](C)C(=O)Nc1nc2c(s1)CCC2 40523547 LGJOMUKKKBAUAY-SSDOTTSWSA-N 240.328 1.995 0 40 BDAB c1ccc(CCOCCCN2CCOCC2)cc1 51151157 NYLFHEHSXABQGI-UHFFFAOYSA-N 249.354 1.968 0 40 BDAB COc1ccc(-n2cccc2CO)cc1 562983 GLZDEOABCLVKQI-UHFFFAOYSA-N 203.241 1.978 0 40 BDAB CNC(=O)c1noc(-c2ccccc2)n1 1392259 MEICLYOJGMCJEG-UHFFFAOYSA-N 203.201 1.096 0 40 BDAB CC(=O)Oc1ccc2c(c1)nnn2C(C)=O 1561625 ZDYHKTABYUCQQY-UHFFFAOYSA-N 219.200 1.017 0 40 BDAB C=Cc1ccc(C[n+]2cccc(C(N)=O)c2)cc1 1710875 LRSOQTIQKXAKIE-UHFFFAOYSA-O 239.298 1.764 0 40 BDAB COC(=O)CCc1ccc2c(c1)C(=O)CC2 1855729 QANKQAILKBWEGK-UHFFFAOYSA-N 218.252 1.921 0 40 BDAB [O-][n+]1c2c([n+]([O-])c3ccccc31)CCCCCC2 1872208 WRXGMJUVZSEAPO-UHFFFAOYSA-N 244.294 1.766 0 40 BDAB C[C@@H]1CC(=O)NC(=O)N1Cc1ccccc1 4721113 WEYVNFHBJBMXMR-SECBINFHSA-N 218.256 1.517 0 40 BDAB c1cc(CNc2ccc3c(c2)OCO3)n[nH]1 36900094 FFFWMWRPNPTWOX-UHFFFAOYSA-N 217.228 1.751 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCN2)cc1C 11754420 KQMLATCVWGNAHS-LBPRGKRZSA-N 218.300 1.994 0 40 BDAB Cc1nc2c(cc1C(=O)N(C)C)c(C)nn2C 29760119 PWWOYGKLDLYFPB-UHFFFAOYSA-N 232.287 1.287 0 40 BDAB CC[C@@H](C)C(=O)NCc1nnc2n1CCCC2 41141903 AZMWMJUEOSZFJH-SECBINFHSA-N 236.319 1.277 0 40 BDAB C[C@H](NC(=O)CSCCO)c1ccccc1 8221579 WCYUUMOWIHIBDS-JTQLQIEISA-N 239.340 1.589 0 40 BDAB CC(C)CSc1ncc(C(=O)O)cn1 8730885 RXPURJFKZFZOIR-UHFFFAOYSA-N 212.274 1.923 0 40 BDAB CCOc1ccccc1NC(=O)COC(C)=O 2638876 VLVZZRFRIPDKDN-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB CCNC[C@@H](O)COCc1ccc(OC)cc1 2641976 VAMXYIQJRSFOGW-GFCCVEGCSA-N 239.315 1.182 0 40 BDAB COc1ccccc1[C@@H]1CCCNC1=O 57493013 KROVOJIMZORXSV-JTQLQIEISA-N 205.257 1.689 0 40 BDAB Cc1ccc(C(=O)N2CCC(N)CC2)c(C)c1 21956826 QCFMQUVSVLOPHR-UHFFFAOYSA-N 232.327 1.867 0 40 BDAB COc1ccc(C)cc1[C@@]1(C)NC(=O)NC1=O 22215129 BIAZNOBBVSJKQT-GFCCVEGCSA-N 234.255 1.058 0 40 BDAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2COC=O 100366282 XMMRUCIFWPOYCZ-PTRXPTGYSA-N 210.273 1.801 0 40 BDAB CCC[C@H](C)NC(=O)/C=C/c1ccnn1C 24463885 WBZWUNPKQBDGQQ-FGEFZZPRSA-N 221.304 1.738 0 40 BDAB NNc1ccc(F)cc1Br 1234998 RJJQYRJBFRVSEQ-UHFFFAOYSA-N 205.030 1.874 0 40 BDAB O=C(O)[C@@H]1CSC(c2cccs2)=N1 3029766 QFZARYOISNFWSM-YFKPBYRVSA-N 213.283 1.695 0 40 BDAB CN[C@H](CN)c1ccc(C(F)(F)F)cc1 50269831 RLWOABABNDOCBI-SECBINFHSA-N 218.222 1.925 0 40 BDAB NC(=S)Nc1ccc(F)c2cn[nH]c12 1404080 HZTXGAZDCCPCBP-UHFFFAOYSA-N 210.237 1.358 0 40 BDAB Oc1ccc(-c2nc3ncccc3[nH]2)nn1 1512551 HUBMUQLNRQMSTN-UHFFFAOYSA-N 213.200 1.121 0 40 BDAB COc1cc(OC)c(OC)cc1CCN 1604307 GKATTZLSNLYADI-UHFFFAOYSA-N 211.261 1.214 0 40 BDAB in-vitro C[C@H](O)CNC(=O)C(C)(C)c1ccccc1 35203159 QAQKSJDXBOMASS-JTQLQIEISA-N 221.300 1.461 0 40 BDAB O=C(Nc1cn[nH]c1)[C@@H]1COc2ccccc2C1 35237780 RUOMKMWJQLKKPK-JTQLQIEISA-N 243.266 1.600 0 40 BDAB COCCN(CCc1ccncc1)C1CC1 69741745 LOOSTFBCKZGWFD-UHFFFAOYSA-N 220.316 1.735 0 40 BDAB CN1C(=O)[C@]2(CC=CO2)c2ccccc21 26897589 OJIMVYDNMAUOFV-LBPRGKRZSA-N 201.225 1.792 0 40 BDAB N=C(N)[C@H]1CN(c2ccccc2)C(=O)N=C1O 63110788 IXWAAVOKADHTFP-MRVPVSSYSA-N 232.243 1.135 0 40 BDAB CC(=O)N1CCC(Cn2cccn2)CC1 62017747 VPZZEJKKXSCYDQ-UHFFFAOYSA-N 207.277 1.142 0 40 BDAB C=CC(=O)Nc1ccc(OC)c(OC)c1 36334215 NSDHSPKJBNEXJB-UHFFFAOYSA-N 207.229 1.828 0 40 BDAB in-vitro C[C@H](Oc1ccc2c(c1)OCC2=O)C(=O)O 20283906 QMVKMJZYVYLSAU-LURJTMIESA-N 222.196 1.114 0 40 BDAB CN(C)S(=O)(=O)C1=Cc2ccccc2CC1 48363379 MIXHVUHAXVMJLD-UHFFFAOYSA-N 237.324 1.865 0 40 BDAB Cc1cc(COc2ccccc2C(N)=O)on1 12872469 OKHJZXPVCPHZGV-UHFFFAOYSA-N 232.239 1.661 0 40 BDAB COc1ccc(C(=O)NCC2CC2)cc1F 12983574 MPUAZXYZTQTLDM-UHFFFAOYSA-N 223.247 1.974 0 40 BDAB O=C1CCN(Cc2ccc(F)cc2)C(=O)N1 62711022 SCWYIPKGJFKTTO-UHFFFAOYSA-N 222.219 1.268 0 40 BDAB CCc1cccc(NC(=O)c2nccnc2N)c1 13002182 YUQSFMCHBCICAZ-UHFFFAOYSA-N 242.282 1.874 0 40 BDAB CS(=O)(=O)N[C@H](c1ccccc1)C1CC1 48904390 DKAYOYKXXBQVGA-LLVKDONJSA-N 225.313 1.687 0 40 BDAB CN1C(=O)Cc2cc(Cl)ccc2C1=O 38673234 GVKSVDOCGBVIMT-UHFFFAOYSA-N 209.632 1.495 0 40 BDAB in-vitro Cc1cnn(C[C@@H](C)NCc2cc(C)no2)c1 69599105 YHQAUAYLBUGHIQ-LLVKDONJSA-N 234.303 1.666 0 40 BDAB CC(C)(C)Oc1c(OC(C)(C)C)c(=O)c1=O 39408079 GFBOYCVDBGFJFT-UHFFFAOYSA-N 226.272 1.637 0 40 BDAB in-vitro C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCC1 8708111 GGVRPFHXEPOJHS-SECBINFHSA-N 236.271 1.020 0 40 BDAB CC[C@@H]1COCCN1C(=O)[C@H]1CCO[C@@H]1C 92394242 WAWDZHFKNWXIRC-MXWKQRLJSA-N 227.304 1.049 0 40 BDAB Cn1c(SCCO)nnc1-c1ccccc1 5756575 WZAFLOBDZYECJF-UHFFFAOYSA-N 235.312 1.567 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccc(Cl)s1 15294294 SCLKMLFDSBEREP-ZCFIWIBFSA-N 232.736 1.707 0 40 BDAB C[C@H]1NC(=S)N(CCc2ccccc2)C1=O 15569304 WGXFKBRWFAKXOW-SECBINFHSA-N 234.324 1.334 0 40 BDAB O=C(O)CCNC(=O)CCCc1cccs1 19265760 JXBXWUDJUNIOOQ-UHFFFAOYSA-N 241.312 1.662 0 40 BDAB C[C@@H](NCCc1ncn[nH]1)c1ccc(F)cc1 80576450 XQDCEYVIUMCPOV-SECBINFHSA-N 234.278 1.837 0 40 BDAB O=C(NC1CCCCCCC1)[C@@H]1CCCN1 19409402 XOWROMIYZBQQSG-LBPRGKRZSA-N 224.348 1.968 0 40 BDAB CC(C)[C@H](CO)N(C)C(=O)OC(C)(C)C 71617771 CMQXNCQNVUMSNJ-VIFPVBQESA-N 217.309 1.870 0 40 BDAB COc1cccc([C@@H](N)CN2CCCC2)c1 19821394 RBKOKRWDNKXXHB-ZDUSSCGKSA-N 220.316 1.791 0 40 BDAB CCCCC[C@@H](C)NS(=O)(=O)CCOC 72230496 NPPRRPIOSXCZGZ-SNVBAGLBSA-N 237.365 1.521 0 40 BDAB CC(C)[C@@H]1CC[C@H](C)CCN1CC(N)=O 71910205 VKVMQLRLDFGMLU-QWRGUYRKSA-N 212.337 1.618 0 40 BDAB Cc1cc(F)cc(C(=O)N[C@H](CO)C(C)C)c1 97047565 WQRASDOPRVMGQG-GFCCVEGCSA-N 239.290 1.881 0 40 BDAB CCc1cc(NC(=O)c2ncccc2O)n(C)n1 97102415 PQWSGTHRDMCBCC-UHFFFAOYSA-N 246.270 1.335 0 40 BDAB O=C(Nc1cn[nH]c1)Nc1nc2ccccn2n1 97236600 LWGZFTDCJGYBFX-UHFFFAOYSA-N 243.230 1.096 0 40 BDAB CC(=O)N1CCOC[C@@H]1Cc1ccccc1 74907708 NWYSNMDIVGGZNS-ZDUSSCGKSA-N 219.284 1.476 0 40 BDAB COCCCCNC1(C(N)=O)CCCCC1 89410234 RZDYUSYUWHAYES-UHFFFAOYSA-N 228.336 1.191 0 40 BDAB CC(C)Cn1ccc(-c2nnc(N)s2)n1 408717866 YKXWEAVVKIKZFP-UHFFFAOYSA-N 223.305 1.640 0 40 BDAB CC(C)S(=O)(=O)/C=C\S(=O)(=O)C(C)C 31723585 CODBNMJEAYHFOU-WAYWQWQTSA-N 240.346 1.104 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC(Oc1ncccc1N)C2 217514969 AQADHDGSLYXBTA-NXEZZACHSA-N 233.315 1.668 0 40 BDAB O=S(=O)(NCc1ccccc1Cl)C1CC1 38489933 AIOBVNTVXQKVBM-UHFFFAOYSA-N 245.731 1.922 0 40 BDAB CCOC(=O)c1ccc2cnccc2n1 71256417 UVAPUKARAPRTTB-UHFFFAOYSA-N 202.213 1.807 0 40 BDAB COCC(=O)N1CCC[C@@H]1c1csc(N)n1 72368152 BJAHWSGYUYKLAS-MRVPVSSYSA-N 241.316 1.035 0 40 BDAB COC(=O)c1cnc(NC(C)C)cc1C 72222995 SJXYLLWZRJTEDP-UHFFFAOYSA-N 208.261 1.997 0 40 BDAB CCOC(=O)c1cn(C)nc1Br 34770559 DDADHABILFWYRA-UHFFFAOYSA-N 233.065 1.359 0 40 BDAB CCOC(=O)c1cc(N)nn1CC(F)(F)F 72209686 MTNGMBQGYWNTNO-UHFFFAOYSA-N 237.181 1.204 0 40 BDAB CC(=O)OCC(=O)c1ccc(F)c(F)c1 61574838 ZXQFPXPEDFKRAS-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB CCOC(=O)c1cnc(N(C)OC)s1 521395257 LCUDUMQBENNIMZ-UHFFFAOYSA-N 216.262 1.317 0 40 BDAB CN(C)CCNc1cncc(Cl)n1 42291377 KXDMEFAOEAHGGY-UHFFFAOYSA-N 200.673 1.104 0 40 BDAB O=C([C@@H]1COCCO1)N1CC[C@H]2CCCC[C@@H]21 89818724 MLPBJYIVPMYDJV-WOPDTQHZSA-N 239.315 1.193 0 40 BDAB CCN(CC(N)=O)C[C@H]1C(C)=CCC[C@@H]1C 225603184 ITCUOPUXRWXGAD-RYUDHWBXSA-N 224.348 1.786 0 40 BDAB Nc1cncnc1NCc1cccnc1 86919137 MYEMCKLRJAUYIZ-UHFFFAOYSA-N 201.233 1.066 0 40 BDAB CCn1nccc1[C@H](O)C1(CN)CCC1 85396179 XHAKFTZYLXSCOC-JTQLQIEISA-N 209.293 1.065 0 40 BDAB OC1(COc2ccc(F)cc2)CCNCC1 87969802 KZTKMVXIOPNYCA-UHFFFAOYSA-N 225.263 1.319 0 40 BDAB Cc1ncccc1OCC(=O)N1CCCCC1 96007478 PPFUDHXLIIYEIA-UHFFFAOYSA-N 234.299 1.781 0 40 BDAB C[C@H](CNC(=O)[C@@H](O)c1ccccc1)C1CC1 95450261 QIOZTBFQKLBYHX-MFKMUULPSA-N 233.311 1.882 0 40 BDAB COCCN1CCCc2c(CN)cccc21 96510242 GBQKOKAMKKHQOY-UHFFFAOYSA-N 220.316 1.544 0 40 BDAB CC/C=C(\C)C(=O)N[C@H]1CCCC[C@@H]1C(N)=O 98018534 MAAQIRSUCHVMQU-PRZVWEGYSA-N 238.331 1.503 0 40 BDAB Cc1cccc(CC(=O)NC[C@@](C)(O)C2CC2)c1 62021589 XQLJMOHOSSRFEG-OAHLLOKOSA-N 247.338 1.815 0 40 BDAB CCn1ncc(C(=O)N2CCCCC2)c1N 257994396 YJAMFTCAMZRJFO-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CCOC(=O)[C@H]1CNC[C@H]1c1ccc(O)cc1 259603713 FLAIGAZHHHCSDP-RYUDHWBXSA-N 235.283 1.258 0 40 BDAB CCCN(CC(N)=O)Cc1ccccc1 40460807 UPXANPHFFIAURU-UHFFFAOYSA-N 206.289 1.384 0 40 BDAB Cc1ccc(OC[C@]2(O)CCCNC2)cc1 383837361 XICRNSZHQSUKBQ-ZDUSSCGKSA-N 221.300 1.488 0 40 BDAB Nc1ncn(-c2ncccc2Br)n1 42376118 VEDQKDFKHDYJKV-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB in-vitro Cc1ccnc2c(Br)cnn12 79032866 FCZJIRXUFGLNDK-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB in-vitro Cc1cccc(OCC(=O)NC[C@H]2CCCO2)c1 350373 KMZYTQIQNVFKNF-CYBMUJFWSA-N 249.310 1.669 0 40 BDAB O=C(O)CNC(=O)c1cccc(Cl)c1Cl 19391578 UEMBPCQSUUNISS-UHFFFAOYSA-N 248.065 1.808 0 40 BDAB COc1ccc(CN2C[C@H](N)C[C@@H](F)C2)cc1 206637470 MWYYPTBESHJHCO-VXGBXAGGSA-N 238.306 1.566 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NCC[C@@H]21 306956032 QZDWTONGTBMFBO-JGVFFNPUSA-N 248.273 1.603 0 40 BDAB O[C@@]12C[C@@H]1CCN(Cc1ccccc1)C2 226898090 XGVWFRKUIOMWSG-QWHCGFSZSA-N 203.285 1.643 0 40 BDAB N#Cc1cnc(Br)cc1F 113702537 HBULPSNUACLOBI-UHFFFAOYSA-N 200.998 1.855 0 40 BDAB CC[C@@H]1NC(=S)N(C2CCCCC2)C1=O 12341565 YSTZOLLAIWSMNH-VIFPVBQESA-N 226.345 1.814 0 40 BDAB COC(=O)COc1ccccc1-c1nc(C)no1 1542052998 UPALXPPOUMXDMH-UHFFFAOYSA-N 248.238 1.597 0 40 BDAB COP(=O)(OC)C1(O)Cc2ccccc2C1 5915146 WDXNZGIVNSYILH-UHFFFAOYSA-N 242.211 1.960 0 40 BDAB CCn1nc(C)cc1CN1CCC(N)CC1 12398820 VDQQGDZPXHIGDL-UHFFFAOYSA-N 222.336 1.135 0 40 BDAB COC(=O)Cc1cc(OC)ccc1OC 13339698 NGFZJWMCFOTWNI-UHFFFAOYSA-N 210.229 1.419 0 40 BDAB CCCc1cc(CCC)n2nc(N)nc2n1 16978132 FLJWPUJRDKVTJF-UHFFFAOYSA-N 219.292 1.612 0 40 BDAB c1cc(CNN2CCOCC2)c2cc[nH]c2c1 19172807 QPMVMWJXOAYVHL-UHFFFAOYSA-N 231.299 1.505 0 40 BDAB CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)=O 169269899 NRUBCKVPNJDKJW-QMMMGPOBSA-N 245.275 1.032 0 40 BDAB COc1cccc(CNn2cnnc2)c1 7601910 MSCNVNPDPMWOAW-UHFFFAOYSA-N 204.233 1.030 0 40 BDAB CC(=O)C[C@@H](C)NC(=O)c1cc(Cl)cn1C 129190776 MHGFYHUAZWHIIA-SSDOTTSWSA-N 242.706 1.776 0 40 BDAB CCOC(=O)Cc1cnc2c(C)nccn12 953018988 KRMUDUIDEILQKD-UHFFFAOYSA-N 219.244 1.143 0 40 BDAB Cc1nc(N)cc(Nc2ccccc2C(=O)O)n1 40162969 SBARVBWDZDOPTP-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB NC[C@@H](CN1CCCC1)[C@H](O)c1ccccc1 20283105 UZWVWBHOYQMCCA-UONOGXRCSA-N 234.343 1.391 0 40 BDAB in-vitro Nc1n[nH]c2cccc(OCC3CC3)c12 40449022 MJAUXUSXXZRCIP-UHFFFAOYSA-N 203.245 1.934 0 40 BDAB C[C@@H](NC(=O)Cn1ccccc1=O)c1ccco1 40463348 JWAYPNBWEUQUQY-SNVBAGLBSA-N 246.266 1.319 0 40 BDAB CCN(CC)[C@@H](C)CNC(=O)NC1CC1 40652882 BFXUPIIJEILSLO-VIFPVBQESA-N 213.325 1.178 0 40 BDAB CC(=O)Oc1ccccc1-c1nc(C)no1 272439 CAGLXXKZYIOPHW-UHFFFAOYSA-N 218.212 1.970 0 40 BDAB CCSc1c(S)cnn(C)c1=O 1576341 BAFJJQOVSYLDOO-UHFFFAOYSA-N 202.304 1.181 0 40 BDAB C[C@H]1NC(N)=NC(=O)[C@H]1c1ccc(Cl)cc1 1750651 FRJAMEQRUNEJDP-HZGVNTEJSA-N 237.690 1.257 0 40 BDAB C/C=C/C(=O)N(CC)[C@H](CC)C(=O)N(C)C 1999293 LSAMUAYPDHUBQD-OLKPEBQYSA-N 226.320 1.278 0 40 BDAB in-man Cc1ccc(N)cc1S(=O)(=O)NC(C)(C)C 11737041 QAQZSCGMACZHLV-UHFFFAOYSA-N 242.344 1.654 0 40 BDAB in-vitro CCN1C[C@H](C(=O)NC(C)(C)CC)CC1=O 46124060 UAEFAJGLOFMFQH-SECBINFHSA-N 226.320 1.160 0 40 BDAB O=C(Cn1ccc(C(F)(F)F)n1)N1CCCC1 32648358 ACNQECDFFPQUCJ-UHFFFAOYSA-N 247.220 1.524 0 40 BDAB COC(=O)[C@]1(C(F)(F)F)CC(C)=CCO1 4698299 QGAOROYWZNPGAX-QMMMGPOBSA-N 224.178 1.827 0 40 BDAB COc1ccccc1[C@H]1NN=C2NC(=O)S[C@@H]21 6259559 CEZDJNQMGOMWAS-RKDXNWHRSA-N 249.295 1.478 0 40 BDAB CCN1C(=O)N/C(=C/c2ccc(OC)cc2)C1=O 6951641 ZKBCCEVRZDSAGM-DHZHZOJOSA-N 246.266 1.608 0 40 BDAB COc1ccc2c(c1)CCCN2C(C)=O 32848567 RNJADGRCVFLWKW-UHFFFAOYSA-N 205.257 1.994 0 40 BDAB COc1ccsc1C(=O)O[C@H]1CCOC1 107014923 WJNCZIGANXNLSP-ZETCQYMHSA-N 228.269 1.702 0 40 BDAB CCOc1ccc(C[C@H](N)CC(=O)O)cc1 57952616 WRDYBARVIOLKIO-JTQLQIEISA-N 223.272 1.430 0 40 BDAB CC[C@@H]1CNCC[C@H]1NC(=O)OC(C)(C)C 22130173 VNZZRCPXJDZCIR-NXEZZACHSA-N 228.336 1.899 0 40 BDAB in-vitro CN(C[C@@]12CNC[C@H]1C2)C(=O)OC(C)(C)C 103536260 UCMUPBISLYTFNS-BXKDBHETSA-N 226.320 1.463 0 40 BDAB COc1cc(N)cc(Cl)c1C(=O)O 114478113 MQWBZFFKPOVJEY-UHFFFAOYSA-N 201.609 1.629 0 40 BDAB C[C@H]1CCCCN1Cc1cc(N)n(C)n1 58083859 FAUBRMXALMACSJ-VIFPVBQESA-N 208.309 1.377 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCNC[C@H]2C)c1 54369935 QXRGIYCQUBHRGM-GFCCVEGCSA-N 232.327 1.737 0 40 BDAB COc1ccc(F)cc1C(=O)Nc1ccn(C)n1 24483093 SHBATMBVKBZDJE-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB O=C(c1cccc[n+]1[O-])[C@@H]1O[C@@H]1c1ccccc1 1383724 JQEFEICOLAZDRJ-KGLIPLIRSA-N 241.246 1.643 0 40 BDAB CSCc1csc(NC(C)=O)n1 47895639 ATBURDMPAHUGJJ-UHFFFAOYSA-N 202.304 1.965 0 40 BDAB CNC[C@@H](O)COc1ccc(C(F)(F)F)cc1 34973277 QOFDCMFILIISMU-SECBINFHSA-N 249.232 1.665 0 40 BDAB in-vitro CCN1CCN(C(=O)c2ccc(C)c(N)c2)CC1 20194725 AIUSPMGYXSBREA-UHFFFAOYSA-N 247.342 1.355 0 40 BDAB C[C@H](NC(=O)[C@H]1CCCO1)c1ccncc1 27924356 YKWFUZJCCXMQKA-GXSJLCMTSA-N 220.272 1.438 0 40 BDAB COc1cc2c(cc1OC)C(C)=[N+](C)CC2 1754763 RHXIXUWZSTZXOA-UHFFFAOYSA-N 220.292 1.711 0 40 BDAB biogenic O=C(O)c1cccn1-c1ccc2c(c1)OCCO2 35431392 OWNBIJZGZBACAU-UHFFFAOYSA-N 245.234 1.947 0 40 BDAB in-vitro O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccon1 28225451 YPJGYFWCFUVDGT-HTQZYQBOSA-N 236.227 1.280 0 40 BDAB CCCCNC(=O)c1ccc2c(c1)nnn2CC 44866962 VIWZZBDLCVQFAX-UHFFFAOYSA-N 246.314 1.981 0 40 BDAB C[C@H](NS(=O)(=O)N(C)C)c1ccccc1F 27951961 UZQCPXPNOCEGOT-QMMMGPOBSA-N 246.307 1.283 0 40 BDAB O=C(O)CCCCNC(=O)[C@@H]1CC=CCC1 70191274 FWFNTLQVJPTCLW-SNVBAGLBSA-N 225.288 1.714 0 40 BDAB Cc1nn2cc(Br)cnc2c1C=O 12847876 UBHLLXKKUAITTO-UHFFFAOYSA-N 240.060 1.613 0 40 BDAB COCCNC(=O)Nc1ccc(OC)c(F)c1 48450843 YPWMFEVCMZPTNI-UHFFFAOYSA-N 242.250 1.602 0 40 BDAB Cc1ccc(F)c(C[C@H](N)C(=O)O)c1Cl 39712888 YFMSNQDGPTUHJF-QMMMGPOBSA-N 231.654 1.742 0 40 BDAB O=c1[nH]cnc2c(OC(F)(F)F)cccc12 26894397 PDNXJRXZNRCQCZ-UHFFFAOYSA-N 230.145 1.822 0 40 BDAB O=C1OCC[C@@H]1Oc1ncnc2ccccc12 6508993 QCCNOLJSNMHDRE-JTQLQIEISA-N 230.223 1.324 0 40 BDAB CN(C)CCOC(=O)/C=C/c1ccco1 4723172 STFBQZIGPDXDHC-AATRIKPKSA-N 209.245 1.398 0 40 BDAB Nc1ncc(Br)nc1NCC1CC1 66347239 MBNGCNUPIQDFRN-UHFFFAOYSA-N 243.108 1.643 0 40 BDAB NC(=S)NC(=O)[C@@H]1C[C@H]1c1ccccc1 5774983 PNHKIERLHQGOBO-DTWKUNHWSA-N 220.297 1.150 0 40 BDAB CC(C)C1CCC(C(=O)NCC(=O)O)CC1 15080245 XNNOVXYFWCUZAG-UHFFFAOYSA-N 227.304 1.650 0 40 BDAB COC(=O)C12CCCC(CO)(CC1)CC2 306145646 LSVKAGHWMOTYJP-UHFFFAOYSA-N 212.289 1.882 0 40 BDAB CC(C)(N)c1nc(O)cc(C(F)(F)F)n1 70948588 GIBZZWQSPUMCPL-UHFFFAOYSA-N 221.182 1.395 0 40 BDAB Cc1nccn1Cc1ccc(C(=O)O)cc1 19288199 ZZIJCEAXGOLEIE-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB CCn1nccc1CNCc1cccc(O)c1 20352537 AOZRNQMXKIUKPL-UHFFFAOYSA-N 231.299 1.898 0 40 BDAB C[C@@]1(C(=O)NC2CCCC2)CCCNC1 19686440 RQNBZRVWKKNHGV-GFCCVEGCSA-N 210.321 1.435 0 40 BDAB COc1ccc(CN2CCCNCC2=O)cc1 71544010 DCBSUAFZVAGQQL-UHFFFAOYSA-N 234.299 1.017 0 40 BDAB in-vitro C[C@@H](C(=O)N(C)C)N(C)Cc1ccccc1F 96954183 DPYZHBKXFMPNCN-JTQLQIEISA-N 238.306 1.734 0 40 BDAB O=C(O)CN(C(=O)CCC(F)(F)F)C1CC1 84123332 UFSCFKOQOMMUCD-UHFFFAOYSA-N 239.193 1.405 0 40 BDAB Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1 97036272 YCONSFCBJFEUOJ-UHFFFAOYSA-N 237.230 1.481 0 40 BDAB COC(C)(C)CNC(=O)c1ccc(F)nc1 72500084 HRJKTWYITZYCRB-UHFFFAOYSA-N 226.251 1.376 0 40 BDAB C[C@@H](CC1CC1)NC(=O)COC[C@@H]1CCCO1 95396245 MCMOXTWCHFNWKJ-JQWIXIFHSA-N 241.331 1.487 0 40 BDAB Fc1cccc(-c2nnc(Cn3cncn3)o2)c1 78904274 YCJTZYQQLWJWLH-UHFFFAOYSA-N 245.217 1.516 0 40 BDAB CCc1cc(C)c(C(=O)N[C@H](CO)C(C)C)o1 95994466 GCCFBZUGSGASII-LLVKDONJSA-N 239.315 1.897 0 40 BDAB O[C@@H]1CCN(Cc2ccccc2)CC1(F)F 79065787 GQTXKSUYTZFNET-LLVKDONJSA-N 227.254 1.889 0 40 BDAB in-vitro COc1ccc(NC(=O)c2cc(C)n[nH]2)c(C)n1 89568630 POURBTVBWMBSAG-UHFFFAOYSA-N 246.270 1.682 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)n2cncn2)cc1 27579806 QOOHLMAYWZPMPE-JTQLQIEISA-N 230.271 1.786 0 40 BDAB COC(=O)c1ccc2c(c1)[n+](=O)c(C)c(C)n2O 408526124 TUPDZWZPDZPKLS-UHFFFAOYSA-N 249.246 1.197 0 40 BDAB Nc1cnccc1C(=O)NCc1ccccc1 22073253 FSYSGIMGJHVUAO-UHFFFAOYSA-N 227.267 1.594 0 40 BDAB CCn1cc(-c2nnc(N)s2)c(C(F)F)n1 408717718 QCLFYKPZIMOERI-UHFFFAOYSA-N 245.258 1.941 0 40 BDAB O=C1COc2ccccc2N1C1CCNCC1 71477220 YFRNKLUVBCZXMJ-UHFFFAOYSA-N 232.283 1.164 0 40 BDAB c1cnc(N2CCNCC2)c([C@@H]2CCCCN2)c1 72216354 IDILNSPOVPHMCZ-ZDUSSCGKSA-N 246.358 1.306 0 40 BDAB CC(C)N(C(=O)CN)[C@@H]1CCCC[C@@H]1N(C)C 79406995 REBNPYJAAIJZKA-NWDGAFQWSA-N 241.379 1.055 0 40 BDAB Cc1cccc2c(=O)n(C3CC3)c(O)nc12 258449009 FXNLCIGJUMJXJE-UHFFFAOYSA-N 216.240 1.745 0 40 BDAB c1cc(N(C2CCNCC2)C2CC2)ncn1 212217690 FSNXNVCIDYHMNN-UHFFFAOYSA-N 218.304 1.197 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H](C)C1 32901410 SKXIATTXTIKGES-SECBINFHSA-N 235.331 1.909 0 40 BDAB C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C 74755265 SPINZGLIWMLHIE-GFCCVEGCSA-N 248.326 1.959 0 40 BDAB CNC[C@@H]1CCc2nnc(C(C)C)n2C1 72226600 YNMMPOIVCRDIHX-VIFPVBQESA-N 208.309 1.183 0 40 BDAB O=C(NCc1nccs1)c1ccc[nH]1 41570581 KIJRSLLBLKIBRT-UHFFFAOYSA-N 207.258 1.401 0 40 BDAB O=C(O)c1cc(O)nc(C(F)(F)F)c1 82378359 IZJDOWWJHSGCBC-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB O=C1NC[C@@H](C/C=C/c2ccccc2)N1 225750066 CEAJUUSOFVDGQV-TZOMUSMUSA-N 202.257 1.771 0 40 BDAB CC(C)(C)c1cc(O)nc(N[N+](=O)[O-])n1 45957063 UPMCUOYXBSEURO-UHFFFAOYSA-N 212.209 1.083 0 40 BDAB CCOC(=O)c1snnc1-c1cccnc1 223849171 WMNDCLVDPHAEMD-UHFFFAOYSA-N 235.268 1.777 0 40 BDAB O[C@@H]1CCN(c2ccnc3ccccc23)C1 61707399 QTEPABSAFUCYNO-SNVBAGLBSA-N 214.268 1.806 0 40 BDAB O=C(NCCc1cccc(Cl)c1)C1CNC1 84410981 DQMWBOZIWQUVPT-UHFFFAOYSA-N 238.718 1.218 0 40 BDAB CO[C@@H](Cc1cccc(C)c1C)C(=O)O 225024070 KMKCENVQSWUHSA-NSHDSACASA-N 208.257 1.946 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@@H]2CN)cc1 82929026 UTTGTIYNDWGBEC-STQMWFEESA-N 204.317 1.599 0 40 BDAB CSc1ccc(CNC(=O)c2cnn[nH]2)cc1 48927482 KMJAAHBXKJXUTJ-UHFFFAOYSA-N 248.311 1.457 0 40 BDAB CC1CCC(N2Cc3nc(N)ncc3C2=O)CC1 46087126 GEJGGKCVGOBFRR-UHFFFAOYSA-N 246.314 1.593 0 40 BDAB C/C=C(/C)C(=O)NC[C@H](CC(C)C)C(=O)O 225551103 QAEXLQGGWCDCGB-BSKOKIOFSA-N 227.304 1.816 0 40 BDAB CCO[C@@H](C)C(=O)Nc1nnc2cc(C)ccn12 88254745 YKCWCHUXWKPYRF-VIFPVBQESA-N 248.286 1.401 0 40 BDAB CCCC(=O)[C@H](N)Cc1ccc(O)cc1 95935053 QLYGSXCKYAWWGJ-LLVKDONJSA-N 207.273 1.631 0 40 BDAB CC1(C)COS(=O)(=O)N1Cc1ccccc1 90373495 NEECDVMYLJIKPB-UHFFFAOYSA-N 241.312 1.542 0 40 BDAB CCOC(=O)c1cc2c(s1)CCOC2 95616538 DSKDLWDNEQHFFM-UHFFFAOYSA-N 212.270 1.998 0 40 BDAB Cn1ncnc1SCCOC(C)(C)C 97375923 CFFLOFJYUCOBDW-UHFFFAOYSA-N 215.322 1.722 0 40 BDAB O=C1CCC[C@]2(CCCN(Cc3ccco3)C2)N1 96049929 VOEXIPJBPUPDRX-CQSZACIVSA-N 248.326 1.914 0 40 BDAB C[C@H]([C@H](O)c1cccc(F)c1)S(C)(=O)=O 96519349 YISHVLQFPBROPN-XCBNKYQSSA-N 232.276 1.292 0 40 BDAB Cc1nnc2ccc(N[C@H](CCO)C(C)C)nn12 96427263 IQTHLBBFAMNRRI-SNVBAGLBSA-N 249.318 1.252 0 40 BDAB CCOC(=O)C[C@H](NC1CC1)C(F)(F)F 256053397 RGSAXAGVWSEZDG-ZETCQYMHSA-N 225.210 1.623 0 40 BDAB CO[C@H](CNS(C)(=O)=O)c1ccccc1C 96105050 MEYGOWPAZYWFKO-LLVKDONJSA-N 243.328 1.232 0 40 BDAB NCc1cn(-c2ccccc2C(F)(F)F)nn1 50224149 JUTRRDAEEGBVMX-UHFFFAOYSA-N 242.204 1.745 0 40 BDAB C[C@H](N)[C@@H]1CCCN(C(=O)c2cccn2C)C1 70172938 SXDZAKUAADSFSB-WDEREUQCSA-N 235.331 1.225 0 40 BDAB CC(C)(C)CC(=O)N1CC[C@@H](n2ccnn2)C1 206923001 MNENYCYTVPEKCF-SNVBAGLBSA-N 236.319 1.488 0 40 BDAB CC(C)C[C@H](N)C(=O)N(C)Cc1ccccn1 36778353 PKPDZGWXWYRTRF-LBPRGKRZSA-N 235.331 1.413 0 40 BDAB COCc1cccc(CNC(=O)CN(C)C)c1 96998767 VGIOZRPSCZVBTC-UHFFFAOYSA-N 236.315 1.011 0 40 BDAB O=C1OC[C@@H](COCC(F)(F)F)O1 169797561 QDFMYAZITHTQER-SCSAIBSYSA-N 200.112 1.101 0 40 BDAB COCc1noc(CN[C@H]2CCCC2(C)C)n1 191869465 SVMWYCQKVZPMBS-VIFPVBQESA-N 239.319 1.884 0 40 BDAB O=C(C1CCOCC1)N1CC(C(F)F)C1 585382412 JBMDUKIZBDYPBL-UHFFFAOYSA-N 219.231 1.137 0 40 BDAB Cc1cc(C)nc(NCC2(O)CCC2)n1 96444864 RVHQSXJVERWBIU-UHFFFAOYSA-N 207.277 1.420 0 40 BDAB COc1ccc(F)nc1Br 226105288 TWDDYAKHWPIDHW-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB in-vitro CN[C@@H](C)Cc1cc(O)c2c(c1)OCO2 238318696 JZNYYUIEDIOJRD-ZETCQYMHSA-N 209.245 1.271 0 40 BDAB in-vitro Cc1nc2[nH]ncc2c(=O)n1-c1ccccc1 5478804 ZLJKWMTVLCGUEC-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB CCc1nnc([C@@H](N)Cc2ccccc2)o1 11586920 VMDZFDPTQJFXRZ-JTQLQIEISA-N 217.272 1.875 0 40 BDAB C[C@H]1CN(C)[C@@H](C)C[C@@H]1NCCCN(C)C 13804880 ZFMHJCHHDNGZAM-AVGNSLFASA-N 227.396 1.256 0 40 BDAB COCCNCc1cccc(OC)c1OC 16194397 FTKZYTNHNUDBPT-UHFFFAOYSA-N 225.288 1.440 0 40 BDAB Cc1cc(O)nc(SCCN(C)C)n1 16283914 RTVKAXVUQSWHTL-UHFFFAOYSA-N 213.306 1.144 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1cc(F)ccc1F 169180843 ZDSXJNYMKFEOBB-ZANVPECISA-N 241.281 1.868 0 40 BDAB Cc1cc(N2C[C@@H](C(=O)O)C3(CCC3)C2)ncn1 575608877 PRYOTBBSELUWBG-JTQLQIEISA-N 247.298 1.476 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](CN)C[C@@H]21 250588155 IFSVNJDRRULWFT-AXFHLTTASA-N 240.347 1.981 0 40 BDAB O[C@@H]1C[C@]2(CCNC2)Oc2ccccc21 36141589 GMLFJRPDEDTWNR-PWSUYJOCSA-N 205.257 1.235 0 40 BDAB COC(=O)[C@H](C(C)C)N1CCC[C@@H](C)C1 22123332 RJCDTPYRVVDLGC-MNOVXSKESA-N 213.321 1.916 0 40 BDAB CCN(CC)CCCN1CC[C@@H](C)[C@@H](O)C1 253394500 ZTNWUIJERJCSRM-OLZOCXBDSA-N 228.380 1.421 0 40 BDAB Cc1cccc2c1CC[C@@H]2N[C@@H]1CCN(C)C1=O 95397880 NXVRNKBPFDJDKP-UONOGXRCSA-N 244.338 1.803 0 40 BDAB Cc1cnc(-c2cc(O)n3nc(C)cc3n2)cn1 19130122 MFPKJGKUJZWAIS-UHFFFAOYSA-N 241.254 1.509 0 40 BDAB Cc1nnsc1C(=O)Nc1cccnc1 138991 SYZIAWFMRQIJGE-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CC[C@@H](N)[C@H](O)c1c(F)cccc1F 36779168 IKAZPXWEBASSEL-SCZZXKLOSA-N 201.216 1.736 0 40 BDAB C[C@@H](c1ccccc1)[C@]1(C)NC(=O)NC1=O 1563561 IDDLNYIXRAHQFJ-UFBFGSQYSA-N 218.256 1.388 0 40 BDAB CN1CCC[C@](O)(C(=O)c2ccccc2)C1 2028558 HRNDMRGKNJWGIL-CYBMUJFWSA-N 219.284 1.326 0 40 BDAB C/C=C(/Cl)C(OC(C)=O)OC(C)=O 2046487 BFOBJYQJVNMLEE-QPJJXVBHSA-N 206.625 1.581 0 40 BDAB CC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 4202390 FSJLWUIYXZXJIA-STQMWFEESA-N 247.294 1.408 0 40 BDAB Cn1ccnc1S[C@@H]1CCCCNC1=O 21323552 YWPMBQILPGKDIK-MRVPVSSYSA-N 225.317 1.181 0 40 BDAB C[C@@]1(O)C[C@@]2(C)N(O1)[C@H]1CCCC[C@H]1N2O 4863276 BNONAEFSRJRCND-YTWAJWBKSA-N 228.292 1.064 0 40 BDAB CN(CCO)C(=S)Nc1ccccc1 6273900 ZOGMVJGTIXFNGR-UHFFFAOYSA-N 210.302 1.308 0 40 BDAB CC(C)(C)NC[C@@H](O)COc1ccccc1F 6363824 SFLBEOYVHMQXLY-SNVBAGLBSA-N 241.306 1.954 0 40 BDAB CNC[C@@H]1CCCC[C@]1(O)c1cccc(O)c1 6452395 CJXNQQLTDXASSR-JSGCOSHPSA-N 235.327 1.989 0 40 BDAB C[C@H]1CCC[C@H](Nc2ccc3nnnn3n2)[C@@H]1C 8987472 RTIFOCVVZLHCAR-AEJSXWLSSA-N 246.318 1.756 0 40 BDAB O=C(O)c1ccc(CNC(=O)[C@@H]2CCOC2)cc1 40929343 NNOCFCADLVLMFI-LLVKDONJSA-N 249.266 1.038 0 40 BDAB NC(=O)NC(=O)CNc1ccc(Cl)c(F)c1 42350618 CLZMQTAQXDPRAS-UHFFFAOYSA-N 245.641 1.086 0 40 BDAB CC[C@@H](C)C(=O)N[C@H](C)Cn1cccn1 42368556 YSBDESGXRJRPJW-NXEZZACHSA-N 209.293 1.434 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CC(N)=O 100366757 KLJGVUQYOSEUJV-DNSOKLHBSA-N 209.289 1.503 0 40 BDAB O=C1OC[C@H]2[C@H]1[C@H]1CC[C@H]2C1(Cl)Cl 104116942 HIFHPFQBWRPZAE-GBNDHIKLSA-N 221.083 1.989 0 40 BDAB COc1ccccc1[C@@H]1C[C@H](CO)CN1 108351322 CIPYJJFOPZERCR-ONGXEEELSA-N 207.273 1.338 0 40 BDAB O=C(CCCc1ccccc1)N1CCNCC1 34940600 SPXDRRAPPNTVJZ-UHFFFAOYSA-N 232.327 1.441 0 40 BDAB in-vitro c1cn2c(n1)CNC[C@@H](COCC1CC1)C2 101143385 BIWIEVUNJMOZBT-LLVKDONJSA-N 221.304 1.029 0 40 BDAB COc1ccc(C)c2c1C[C@@H](C(=O)O)N2 107378629 VZFRXSLWTPUXDE-QMMMGPOBSA-N 207.229 1.425 0 40 BDAB CNC(=O)Cc1ccccc1NC(=O)NC1CC1 44180161 XUBSCWAYVOBRCD-UHFFFAOYSA-N 247.298 1.259 0 40 BDAB Cn1cnnc1-c1ccc(C(=O)O)cc1 61811294 LFIVWQXJCJACLD-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB C[C@H]1COCCN1S(=O)(=O)c1cccs1 26846208 ZZZVJOPXLYJNNJ-QMMMGPOBSA-N 247.341 1.158 0 40 BDAB CCCCn1c(=N)n(CC(=O)O)c2ccccc21 2268121 UFHGIBUXAYYQPM-UHFFFAOYSA-N 247.298 1.807 0 40 BDAB O=S(=O)(Nc1cnoc1)c1ccccc1 70266637 TYSDXKKHWGUBTC-UHFFFAOYSA-N 224.241 1.475 0 40 BDAB CN1C(=O)C[C@@H](N)[C@@H]1c1ccc(Cl)cc1 62208826 CXQPTCSGBZTHHU-KOLCDFICSA-N 224.691 1.571 0 40 BDAB COc1ccc(C[C@H](N)C(=O)O)c(Cl)c1 3679911 XOTYDECZAOQPHR-VIFPVBQESA-N 229.663 1.303 0 40 BDAB O=C(NCc1cccc2c1OCO2)NCC1CC1 48852548 KZHMJCBYRUSGSK-UHFFFAOYSA-N 248.282 1.625 0 40 BDAB COc1ccc(/C=C2\NC(=O)N(C)C2=O)cc1 3846988 LVFDTFCFKDGVHN-YFHOEESVSA-N 232.239 1.218 0 40 BDAB CCc1cc(NC(=O)c2ccc(C)nc2)[nH]n1 49139235 IDRGQSIATMQXTN-UHFFFAOYSA-N 230.271 1.928 0 40 BDAB Cc1ccc(F)c(NC(=O)[C@H]2C[C@@H]2C(=O)O)c1 4104997 LGGQJJIYOGSNMV-YUMQZZPRSA-N 237.230 1.793 0 40 BDAB CC(C)(C)OC(=O)N(CCC(=O)O)C1CC1 5066769 FQUYVRWUCMVXMR-UHFFFAOYSA-N 229.276 1.861 0 40 BDAB COC(=O)CCSCCNC(=O)C1CCC1 70987386 KHVBKOZIUJYVFX-UHFFFAOYSA-N 245.344 1.199 0 40 BDAB C1CCC(N2CCC(N3CCOCC3)CC2)C1 4703481 UGZUBXAWJDUXFC-UHFFFAOYSA-N 238.375 1.726 0 40 BDAB O=C1/C(=C/c2ccncc2)NC(=S)N1C1CC1 6829990 CUSOBCQXNLGQTK-YFHOEESVSA-N 245.307 1.302 0 40 BDAB O=C(c1ccccc1)c1nc[nH]c1C(=O)O 5819194 XQMLPKHBEYBLNT-UHFFFAOYSA-N 216.196 1.339 0 40 BDAB in-vitro CCOC(=O)N[C@H](Cc1ccccc1)C(=O)O 4976814 YUBBGLSAFZJOMD-SNVBAGLBSA-N 237.255 1.428 0 40 BDAB CN(CC(N)=O)Cc1ccc(Cl)s1 15294212 PMRWCSJZBBZPSO-UHFFFAOYSA-N 218.709 1.319 0 40 BDAB Cc1cccc(CC(=O)N[C@@H]2CNCC[C@H]2C)c1 71412897 CFUIQIOTOKSRSJ-TZMCWYRMSA-N 246.354 1.652 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)n1 71405201 KILAQXYMBWIHCP-ZJUUUORDSA-N 248.282 1.829 0 40 BDAB C[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C 71790941 JNNOAQQODYAQBD-BDAKNGLRSA-N 215.293 1.767 0 40 BDAB in-vitro Cc1nnc([C@H](C)N2CC(n3cccn3)C2)o1 72267675 NZXTVBRRVIROJJ-QMMMGPOBSA-N 233.275 1.192 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1cccnc1 97018176 OYXZOATVMLALHA-GFCCVEGCSA-N 236.271 1.455 0 40 BDAB Cn1cc(N[C@@H](C(N)=O)c2ccc(F)cc2)cn1 97059944 LMKFMUIVPFPYCP-LLVKDONJSA-N 248.261 1.198 0 40 BDAB N=C(NCc1ccccc1)NCc1cccnc1 75581904 IELMBDFKSWZQJH-UHFFFAOYSA-N 240.310 1.896 0 40 BDAB Cc1ncc(C(=O)Nc2ncccc2O)c(C)n1 97371186 UQRHUNFSLPEZOW-UHFFFAOYSA-N 244.254 1.446 0 40 BDAB CCN1CCCN(CC2CCOCC2)CC1 95396252 AZMPJXYFIJEEAR-UHFFFAOYSA-N 226.364 1.441 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc3cc[nH]c23)CCN1 88732432 CYEGQMSSJSSRKF-SNVBAGLBSA-N 243.310 1.602 0 40 BDAB COC(=O)C[C@H](C)NC(=O)c1cccnc1C 74689730 AFGXPOVLWVRFLG-QMMMGPOBSA-N 236.271 1.071 0 40 BDAB COCCSc1ncnc2[nH]ncc12 89420250 BNKPNYPKYQFILV-UHFFFAOYSA-N 210.262 1.091 0 40 BDAB Cc1cc(C(=O)NCc2ccncc2)on1 28576027 VOPQLTXFIPMMRR-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB Cc1nn(C)cc1NCc1cnn(C)c1 20350900 PBGWBQNSYJEJFG-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB Cc1ccc([C@H]2[C@@H](CN)[C@@H]2S(C)(=O)=O)cc1 218250358 HMWLFUBGCFWOGW-WOPDTQHZSA-N 239.340 1.080 0 40 BDAB COc1cc(OC(F)(F)F)ccc1C(N)=O 39712942 UXQJWZLSVMXFLP-UHFFFAOYSA-N 235.161 1.693 0 40 BDAB Cc1[nH]c2ccccc2c1C[C@@H](N)C(=O)O 5749093 BXJSOEWOQDVGJW-SNVBAGLBSA-N 218.256 1.431 0 40 BDAB biogenic,in-vitro Cc1ccccc1NC(=O)CN1CCC(O)CC1 32664895 GKEAAKIDTIWRAZ-UHFFFAOYSA-N 248.326 1.390 0 40 BDAB O=C(O)C1CN(C(=O)c2ccc(F)c(F)c2)C1 71172452 QVUSRSFQVBSZJS-UHFFFAOYSA-N 241.193 1.121 0 40 BDAB Cc1ccc(OCC(=O)NCC(F)(F)F)nc1 77240697 NDTNJZQVSCURRU-UHFFFAOYSA-N 248.204 1.447 0 40 BDAB Cc1cc(Cl)c(OCC(N)=O)cc1C 216908206 UBVQWSZFVRSQKP-UHFFFAOYSA-N 213.664 1.821 0 40 BDAB N[C@@H]1CCN(c2cc(C(F)(F)F)ncn2)C1 79387801 IASFYHSTCPJRQG-ZCFIWIBFSA-N 232.209 1.033 0 40 BDAB CCNC(=O)C(=O)Nc1cc(F)ccc1C 42646078 QMILRQYLLWOAFJ-UHFFFAOYSA-N 224.235 1.209 0 40 BDAB O=C(c1cnccn1)N1C[C@H]2CCCC[C@H]2C1 89884815 FIJOFPGOYOSWRG-PHIMTYICSA-N 231.299 1.739 0 40 BDAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC1 41091209 UUZSDHCHPQLMMK-UHFFFAOYSA-N 243.303 1.919 0 40 BDAB CCCCCNC(=O)c1c(C)nn(C)c1C 41970567 GJSYNPNVOSNJCM-UHFFFAOYSA-N 223.320 1.957 0 40 BDAB CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)C1 225608393 ZHKJYJFYYDKPRX-ZJUUUORDSA-N 249.266 1.145 0 40 BDAB CC(=O)NCCOc1ccc2ccc(=O)oc2c1 226795375 PDHQJHGLEXNZLL-UHFFFAOYSA-N 247.250 1.308 0 40 BDAB CCc1nc(C(F)(F)F)ncc1C(=O)O 199562181 TXIUAZYUIYAINL-UHFFFAOYSA-N 220.150 1.756 0 40 BDAB Cc1cc(NC(=O)[C@@H]2C[C@H]2C2CC2)n(C)n1 84101835 FUMOJAYKEPXAJJ-VHSXEESVSA-N 219.288 1.713 0 40 BDAB CC(C)COCCN1CCCC[C@@H]1CO 225427123 LNYGYHMPQQKMQY-GFCCVEGCSA-N 215.337 1.506 0 40 BDAB O=C([C@@H]1CCCO1)N1C[C@H]2CC=CC[C@@H]2C1 89598122 IYSNEWNFTNJBSP-UTUOFQBUSA-N 221.300 1.590 0 40 BDAB COc1ccc(/C=C/[C@H](O)CO)cc1OC 87493007 LFOKKKFXPSWWMO-GFAPAMAISA-N 224.256 1.070 0 40 BDAB biogenic O=C(O)c1ccc([C@@H]2NCCS2)cc1 96170748 UTTIYBPPXHPJEA-SECBINFHSA-N 209.270 1.720 0 40 BDAB Cn1ccnc1COC(=O)c1cscn1 91109678 IBWRKESNPRBCBF-UHFFFAOYSA-N 223.257 1.234 0 40 BDAB CC(C)(C)NCCNC(=O)CC1CCOCC1 96437210 WTKFUKUGGJJBBK-UHFFFAOYSA-N 242.363 1.307 0 40 BDAB NNc1ncc(F)cc1Br 95830497 HNNHGHBNJFIQHY-UHFFFAOYSA-N 206.018 1.269 0 40 BDAB CCn1nccc1-c1csc(CO)n1 96528158 QZJMXCDKZGRCQW-UHFFFAOYSA-N 209.274 1.519 0 40 BDAB CC[C@@H]([C@H](N)c1cccc(F)c1)S(C)(=O)=O 96524895 RUEODEQCTMMNTB-WDEREUQCSA-N 245.319 1.649 0 40 BDAB CN(C[C@@H]1CNC(=O)O1)c1ccccc1 232712451 HSXYSHUFWBJNLQ-JTQLQIEISA-N 206.245 1.231 0 40 BDAB CC(=O)N[C@H](C)[C@@H](C)Oc1ccccc1 95400144 OGLWRCTVCKXTEP-NXEZZACHSA-N 207.273 1.979 0 40 BDAB Cc1c(CCC(=O)Nc2cnccn2)cnn1C 97379934 IPTCZZXURGEDCH-UHFFFAOYSA-N 245.286 1.090 0 40 BDAB CC(C)CNC(=O)[C@H](C)Sc1cnn(C)c1 257173105 COYTVNGEMRGPAZ-VIFPVBQESA-N 241.360 1.673 0 40 BDAB CCO[C@@H]1C[C@@H](N(C)CCC(=O)NC)C1(C)C 89985607 HUZUOXIZTNCEQM-GHMZBOCLSA-N 242.363 1.258 0 40 BDAB c1cc(-c2noc(C[C@@H]3CCCNC3)n2)ccn1 54301227 BOFMRRPVSAPEQA-JTQLQIEISA-N 244.298 1.674 0 40 BDAB C[C@@H]1OCC[C@@H]1NC(=O)CCc1ccc(O)cc1 195563076 JZFZTFZQSDORIL-GWCFXTLKSA-N 249.310 1.618 0 40 BDAB CCOCCN1CC[C@@H](c2ccn[nH]2)C1 205689259 RULIPDWTXULHNP-SNVBAGLBSA-N 209.293 1.236 0 40 BDAB O=C(Nc1nc[nH]n1)c1cc(F)ccc1F 16385261 UVKBQGXFSIOSIB-UHFFFAOYSA-N 224.170 1.335 0 40 BDAB CN(C)C(=O)c1cc(-c2ccc(F)cc2)nn1C 1888876412 FCQFEENORCLKNY-UHFFFAOYSA-N 247.273 1.928 0 40 BDAB CCOC(=O)[C@H](N=O)C(=O)c1ccccc1 5103305 RMDXYFNWXSROSN-SECBINFHSA-N 221.212 1.567 0 40 BDAB NC(=O)c1ccc(-c2ccncc2)nc1Cl 5338178 QZZPCLCZSMLIJF-UHFFFAOYSA-N 233.658 1.896 0 40 BDAB Cc1ccc2nsnc2c1N1CC1=O 16957946 LRIRZTKLAGCIAF-UHFFFAOYSA-N 205.242 1.346 0 40 BDAB CC(=O)Nc1ccc2nc(C)[nH]c(=O)c2c1 18167162 BZBVTWPAXAQULF-UHFFFAOYSA-N 217.228 1.190 0 40 BDAB CN(C)C(=O)CN1CCCC[C@@H]1c1cc[nH]n1 19695508 XVQQEJNCLSGDDS-LLVKDONJSA-N 236.319 1.025 0 40 BDAB Cc1[nH]cc(C(=O)O)c(=O)c1Br 26506728 AFOTZKWPHPDPAH-UHFFFAOYSA-N 232.033 1.144 0 40 BDAB in-vitro O=C(O[C@H]1CC[C@H]2CO[C@@H]1O2)c1ccccc1 12375932 KOPDAWYQWUDPQJ-GMXVVIOVSA-N 234.251 1.747 0 40 BDAB NCCCCn1cc(Br)cn1 38054127 KUYDUMJRJZQDSS-UHFFFAOYSA-N 218.098 1.385 0 40 BDAB in-vitro C[C@@H]1CCN(Cc2ncc[nH]2)C[C@H]1n1ccnc1 252486572 LPXMLZIBENDAJC-VXGBXAGGSA-N 245.330 1.689 0 40 BDAB CNc1ccc(NC(=O)C(C)(C)C(=O)O)cn1 656852445 BQCCGGJUTUFWMN-UHFFFAOYSA-N 237.259 1.173 0 40 BDAB Cc1ccc(OC[C@@H]2CCCN2C)nc1 585655130 SWLSMTJBGKRQOX-NSHDSACASA-N 206.289 1.863 0 40 BDAB c1ccc(N2CCN(Cc3nnco3)CC2)cc1 214070666 TYQGHJUOUGQUQT-UHFFFAOYSA-N 244.298 1.392 0 40 BDAB CN(C)C[C@@H]1COc2c(Br)cnn21 2113474308 UGZBXMNLPORVES-ZCFIWIBFSA-N 246.108 1.141 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](N)C[C@H]1C2 299806259 NJWVSZHCSYPIMS-IVZWLZJFSA-N 226.320 1.733 0 40 BDAB in-vitro CC[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 34606511 MPTWTCBZSJENGB-NXEZZACHSA-N 228.336 1.899 0 40 BDAB O=C(Nc1cccc(Cl)c1)N1CCNCC1 20283624 WIFDSVHMBUZLHL-UHFFFAOYSA-N 239.706 1.777 0 40 BDAB in-vitro COCCNC(=O)CCc1ccccc1F 40461144 WEEPJGGVHWFAPO-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB CCOC(=O)c1noc(-c2ccncc2)n1 20357995 QJDVSIVYIQDFJT-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB COC(=O)c1sccc1NC(=O)C1CC1 82712 MBWCDOKLMGRGGO-UHFFFAOYSA-N 225.269 1.883 0 40 BDAB O=C(O)CSc1nnc(-c2cccs2)[nH]1 131386 MAZQOFWUNXOPKQ-UHFFFAOYSA-N 241.297 1.710 0 40 BDAB CCC1=NN(C(=O)OC)[C@@](O)(C(F)(F)F)C1 248773 BLFSAEYTQHBBBJ-ZETCQYMHSA-N 240.181 1.475 0 40 BDAB Nc1ccnn1[C@@H]1CCN(Cc2ccccc2)C1 20596048 PCEMWNOPCGJGPF-CYBMUJFWSA-N 242.326 1.912 0 40 BDAB in-vitro COc1ccc(C(=O)NC[n+]2ccccc2)cc1 1623467 KGYXPVKQWFOGCU-UHFFFAOYSA-O 243.286 1.370 0 40 BDAB O[C@H]1CCCC[C@@H]1NCc1cccc2c1OCO2 40667468 DTHVCOVZCWXTNT-RYUDHWBXSA-N 249.310 1.808 0 40 BDAB C[C@]1(c2ccc(Cl)cc2)OC[C@H](CO)O1 1641508 IPYOCBWUDXJNGI-QWRGUYRKSA-N 228.675 1.920 0 40 BDAB Cc1nccn1-c1ccnc(C(=O)O)c1 36896253 QPKZDTHQPHXYFD-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro Cc1ccc(N)cc1S(=O)(=O)NC1CC1 11736977 FOVLPSAHCZYAEB-UHFFFAOYSA-N 226.301 1.018 0 40 BDAB in-vitro Cc1nc(N2CCOCC2)c2ccccc2n1 337635 YXURFJKRRDOICY-UHFFFAOYSA-N 229.283 1.775 0 40 BDAB Cc1cc(Oc2cnc(=O)[nH]c2)cs1 8652734 DRBJAKLMKNARRC-UHFFFAOYSA-N 208.242 1.932 0 40 BDAB Cc1ccc(CNc2cn[nH]c(=O)n2)cc1 11903611 ZGHCPSPJLKEAIL-UHFFFAOYSA-N 216.244 1.085 0 40 BDAB CC(C)(C)n1ccc2c(cnc3ncnn32)c1=O 9290467 PCISZPHEYIHEMX-UHFFFAOYSA-N 243.270 1.194 0 40 BDAB CSc1cccc(Nc2nc(=O)[nH]nc2C)c1 12112600 PTVRLJTVKMNOGG-UHFFFAOYSA-N 248.311 1.939 0 40 BDAB CNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccccc1 57355545 SJKCTLVUKHLYSR-AAEUAGOBSA-N 246.310 1.342 0 40 BDAB CC(C)N[C@H](Cc1ccccc1)C(=O)O 34237354 AWRMPWQJOYUQPP-LLVKDONJSA-N 207.273 1.680 0 40 BDAB Cn1cc(NC(=O)COc2ccccc2F)cn1 24585636 VFIQYOOYKBQKHB-UHFFFAOYSA-N 249.245 1.577 0 40 BDAB O=C1CCC2(CC1)NC(=O)N(c1ccccc1)N2 1386043 LWPCRBAQMVAODQ-UHFFFAOYSA-N 245.282 1.560 0 40 BDAB COC(=O)C=C1CCC2(CC1)OCCO2 34623071 OGJDZVITLCFAII-UHFFFAOYSA-N 212.245 1.403 0 40 BDAB Cc1cccc2cc(C(=O)O)c(=O)oc12 20389830 JGVTUAUTAMXVAF-UHFFFAOYSA-N 204.181 1.800 0 40 BDAB O=C(O)COc1cc(Cl)ccc1O 3190053 KCKXUFAFXCCVNN-UHFFFAOYSA-N 202.593 1.509 0 40 BDAB COCCOC(=O)c1ccc2cn[nH]c2c1 25790921 NEYBZJQFRJGMLD-UHFFFAOYSA-N 220.228 1.366 0 40 BDAB c1ccc2c(c1)CCN2Cc1nnnn1C1CC1 44070244 LWKJBUOJWIXFHL-UHFFFAOYSA-N 241.298 1.571 0 40 BDAB O=C(CCc1ccco1)NC[C@@H]1CCCO1 36140154 NRGSCTSOISNPRR-NSHDSACASA-N 223.272 1.507 0 40 BDAB CN(C)c1cc(C(=O)NCc2ccco2)ccn1 36397800 GGOBBEBTMGCACN-UHFFFAOYSA-N 245.282 1.671 0 40 BDAB CCC(=O)Nc1cccc(C(=O)N(C)OC)c1 48178618 AOGVAUFYIHMGEA-UHFFFAOYSA-N 236.271 1.669 0 40 BDAB CC(=O)Nc1ccc(CC(=O)NC(C)C)cc1 12948693 QWMJRXRQJAUWPI-UHFFFAOYSA-N 234.299 1.712 0 40 BDAB O=C(CCc1ccc(F)cc1)N1CCOCC1 12914291 IQAGHEUXSKTXOY-UHFFFAOYSA-N 237.274 1.617 0 40 BDAB COc1cccc(CCC(=O)NC2CC2)c1OC 8304093 FDIJYMGKULTXPC-UHFFFAOYSA-N 249.310 1.915 0 40 BDAB CCOc1ccc(C(=O)NOC)cc1OC 13009867 QXWQTVXNZFGDNP-UHFFFAOYSA-N 225.244 1.385 0 40 BDAB CCNc1ncc(CNC(C)(C)C)cn1 62717513 BSWWMDZHTUMVEK-UHFFFAOYSA-N 208.309 1.797 0 40 BDAB c1cn(CCCNC2=NCCCCC2)cn1 4005096 MHZGNYZMAMJBFE-UHFFFAOYSA-N 220.320 1.835 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ncnc3c2cnn3C)C1 4338757 JTSXKGWYVCWGQO-NXEZZACHSA-N 245.330 1.846 0 40 BDAB NC[C@@H](O)c1ccc(Cl)cc1Cl 13858459 WTTIEVRVCBIEQJ-MRVPVSSYSA-N 206.072 1.986 0 40 BDAB CC(C)N1CC(=O)c2ccccc2S1(=O)=O 5274912 XTLZYHJULCJUMD-UHFFFAOYSA-N 239.296 1.282 0 40 BDAB CC(=O)Nc1cc2ccccc2[nH]c1=O 28580553 CQFQCJVAIVBAAN-UHFFFAOYSA-N 202.213 1.487 0 40 BDAB Cc1c(-c2n[nH]cc2Br)cnn1C 8782311 MRYUFIIQECHWMQ-UHFFFAOYSA-N 241.092 1.881 0 40 BDAB O=C(Nc1nc[nH]n1)c1csc2c1CCCC2 23143102 XQSQIWXTYJPZTN-UHFFFAOYSA-N 248.311 1.997 0 40 BDAB CCS(=O)(=O)Nc1ccc(N)c(C)c1 20157112 IUGSAUGQHHKSQE-UHFFFAOYSA-N 214.290 1.339 0 40 BDAB CC[C@H](C)n1ccc(-c2nnc(N)s2)n1 408717749 RTWNWCOIHDELPS-LURJTMIESA-N 223.305 1.955 0 40 BDAB COC(=O)C(C)(C)CN[C@@H]1CC[C@H](C)C1 96005936 JGCUQQWTFCIAMA-VHSXEESVSA-N 213.321 1.964 0 40 BDAB Cc1cc(N(C)C)nc([C@H]2CCCNC2)n1 19686534 QTXIWIVQISSVNQ-JTQLQIEISA-N 220.320 1.318 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)Nc1cc(C)ccc1C 9379343 MLSQZZZDKJXPBO-SNVBAGLBSA-N 249.314 1.559 0 40 BDAB C/C(=C\C(=O)OCc1nnnn1C1CC1)C1CC1 83812956 YIQSYBODXXPJAI-SOFGYWHQSA-N 248.286 1.408 0 40 BDAB CCC1(NC(=O)[C@@]2(F)CCNC2)CCC1 97019837 UMLNSMMJBJNDRO-LLVKDONJSA-N 214.284 1.137 0 40 BDAB Cc1ccc(CN2CCCC3(C2)OCCO3)nc1 97139045 KJJXNARMGOAHNX-UHFFFAOYSA-N 248.326 1.729 0 40 BDAB O=C(O)c1cc(F)nc(Br)c1 95761191 JDJPGZOLCTWSAW-UHFFFAOYSA-N 219.997 1.681 0 40 BDAB in-vitro CC(=O)N1CCOC[C@H]1c1ccc(F)cc1 74560807 DNTQZPYBILPKNK-LBPRGKRZSA-N 223.247 1.746 0 40 BDAB CN[C@@H]1CCCN(C(=O)c2ccncc2F)C1 86316764 DCBUXTUHVIWBDB-SECBINFHSA-N 237.278 1.045 0 40 BDAB CC(=O)OCC(=O)c1cc(F)c(F)cc1F 309382571 ZJYBFEPEZXNRNH-UHFFFAOYSA-N 232.157 1.850 0 40 BDAB Cc1nccn1-c1ccc(F)cc1CN 37236873 ZNFIKDPSPZVNOM-UHFFFAOYSA-N 205.236 1.779 0 40 BDAB C[C@H](c1ccccn1)N1CCC[C@H](CO)C1 72203954 CCCKFMGXAZWYAU-NEPJUHHUSA-N 220.316 1.847 0 40 BDAB NCCOC[C@H]1CCCN1Cc1ccccc1 79390669 WNSDLNDPFRDRNS-CQSZACIVSA-N 234.343 1.626 0 40 BDAB [O-][n+]1ccccc1SC[C@@H]1CCCCO1 39588735 IZOUNBYBVUCKMD-JTQLQIEISA-N 225.313 1.981 0 40 BDAB COc1ccc(CN2CC[C@@H](N)C2)cc1F 38538915 PLNBRSRZZNXQLL-SNVBAGLBSA-N 224.279 1.367 0 40 BDAB NC(=S)N[C@@H]1CCCc2ccccc21 36878512 RKUOACMNTVFMAB-SNVBAGLBSA-N 206.314 1.897 0 40 BDAB OCC(CO)CCCOCc1ccccc1 39186826 RZXJFSQQRBRPBQ-UHFFFAOYSA-N 224.300 1.584 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCN(C2CCCC2)CC1 32787953 YLBBUPRUEKPQMR-DGCLKSJQSA-N 236.359 1.729 0 40 BDAB CCCC[C@@H](NC(N)=O)c1nc(C2CC2)no1 78774196 CQKLEISSWXRXKM-MRVPVSSYSA-N 238.291 1.847 0 40 BDAB CC(=O)N(C[C@@H]1CCCO1)[C@H]1CCSC1 70252412 JEKWELRMKGFLAD-QWRGUYRKSA-N 229.345 1.519 0 40 BDAB CCCNS(=O)(=O)c1ccc(C)c(F)c1 37064508 KUXNEFQNXXEDFU-UHFFFAOYSA-N 231.292 1.822 0 40 BDAB C[C@H](N)c1nocc1C(=O)Nc1ccccc1 72208406 NLNZXIPKABXXRO-QMMMGPOBSA-N 231.255 1.947 0 40 BDAB O=C(O)c1ncc(Br)cc1O 45028250 KNYSNNRQXSFAGE-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB O[C@H](Cn1cccn1)c1ccc2c(c1)OCCO2 44183014 SBJMFXVEKMJCMZ-LLVKDONJSA-N 246.266 1.388 0 40 BDAB C[C@H]1CCCN(C(=O)c2cc(N)cc(N)c2)C1 40292458 XZGPCDGUOOMEOP-VIFPVBQESA-N 233.315 1.723 0 40 BDAB CCc1nc(C)cc(SCC(=O)O)n1 45956527 PGVSVEMLIZGIEI-UHFFFAOYSA-N 212.274 1.524 0 40 BDAB Cc1cccc(C)c1C[C@@H](C(=O)O)N(C)C 225141487 MEMIYNINMHTSMX-LBPRGKRZSA-N 221.300 1.861 0 40 BDAB Cc1cc(C(F)(F)F)c(C(=O)O)c(=O)n1C 85385160 XLKQSGTWJFXJDM-UHFFFAOYSA-N 235.161 1.411 0 40 BDAB Cc1ccoc1C(=O)N1C[C@H](C)OC[C@@H]1C 45448403 ZQMPXNGVMHULHA-UWVGGRQHSA-N 223.272 1.837 0 40 BDAB C[C@H]1[C@@H](N)C(=O)N1c1ccc(Cl)cc1 225776353 AJYLZROFYYOHFL-IMTBSYHQSA-N 210.664 1.402 0 40 BDAB COC(=O)N1CCc2ccc(NC(C)=O)cc2C1 96096232 BBRRKQQJCHIWQR-UHFFFAOYSA-N 248.282 1.770 0 40 BDAB NCCO[C@@H]1CCN(c2ccccc2)C1 96528310 RFDLZRNSMHNDRB-GFCCVEGCSA-N 206.289 1.241 0 40 BDAB CCn1cc(N)c(NC[C@H]2CCCO2)n1 95836763 DAYKITIJMMWADU-MRVPVSSYSA-N 210.281 1.076 0 40 BDAB COCOc1ccc(Br)nc1 90556412 KUSXPMKNOAIBPY-UHFFFAOYSA-N 218.050 1.827 0 40 BDAB O=C(Nc1cccc(CO)c1)C1=COCCC1 95977693 NYOGRXYSBHVWPG-UHFFFAOYSA-N 233.267 1.812 0 40 BDAB Cc1ccc(C(=O)NCCc2cncn2C)n1C 97098012 JBBGEGAUTZAQIE-UHFFFAOYSA-N 246.314 1.040 0 40 BDAB FC(F)(F)[C@@]1(OCC2CC2)CCNC1 96529916 SKLKFVZYBMIMLZ-MRVPVSSYSA-N 209.211 1.707 0 40 BDAB c1cc(-c2cncc(C3CCNCC3)n2)n[nH]1 257255333 KHBPUMFHXSJYFU-UHFFFAOYSA-N 229.287 1.334 0 40 BDAB Cn1ccc(CNc2cnn(CCF)c2)n1 256053677 SJHQTQTYMDHTRV-UHFFFAOYSA-N 223.255 1.198 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)C1CC(=O)C1 710676972 YVGYQRHQKBVLBI-ZETCQYMHSA-N 213.277 1.879 0 40 BDAB CC(C)n1nnnc1-c1ccc(O)cn1 685938136 KMKWRUIWJOCIHP-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB CS[C@@H](C)C(=O)N(C)Cc1ccncc1 47850917 DDLBDWMBBLSVFX-VIFPVBQESA-N 224.329 1.792 0 40 BDAB COc1ccccc1C(F)(F)C(=O)O 52232612 ULFXSWWASZBBPE-UHFFFAOYSA-N 202.156 1.872 0 40 BDAB in-vitro CCS[C@@H]1CC[C@H](N(C)CCCO)C1 76070214 CUMSKDXZHWXNBC-WDEREUQCSA-N 217.378 1.975 0 40 BDAB COC1CCN(c2cc(C(C)=O)ccn2)CC1 94997140 YBYMCWPCWAYRJR-UHFFFAOYSA-N 234.299 1.899 0 40 BDAB C[C@@H]1CCN[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]21 95643251 NNGQHFTWMLQAJL-OUAUKWLOSA-N 240.347 1.994 0 40 BDAB COc1ccnc(N2CCC[C@@H]2C(C)(C)O)n1 89761638 OPVQGLXXXSNPIU-SECBINFHSA-N 237.303 1.225 0 40 BDAB OCCN[C@@H]1CSCCc2ccccc21 95419459 JCSAEKCMOQQYNG-GFCCVEGCSA-N 223.341 1.599 0 40 BDAB C[C@H](C(=O)N(C)C)N(C)Cc1ccccc1F 96954184 DPYZHBKXFMPNCN-SNVBAGLBSA-N 238.306 1.734 0 40 BDAB COc1cc2c(c(OC)c1OC)C(=O)CO2 1569585 CDGWQGPJQZDZLA-UHFFFAOYSA-N 224.212 1.288 0 40 BDAB CCOC(=O)c1nnc2ccc(F)cc2c1N 218987959 NNCPKMVTMCNDRG-UHFFFAOYSA-N 235.218 1.528 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](N)CC[C@H]2C1 306507042 WRHLTYNIHTVONH-DCAQKATOSA-N 240.347 1.981 0 40 BDAB COC(=O)Cc1ccc2c(C)[nH]nc2c1 205661572 HRTYEQOXYVTDMW-UHFFFAOYSA-N 204.229 1.587 0 40 BDAB O=C(CN1C[C@H]2CCC[C@@H]2C1)N1CCCC1 154357236 VPKYJLZLGALUFR-VXGBXAGGSA-N 222.332 1.341 0 40 BDAB CC(C)c1ncc2c(n1)C[C@H]1CC[C@H]2N1 100228644 KZJGCZHUEZWMEL-PSASIEDQSA-N 203.289 1.949 0 40 BDAB C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCO1 40477835 PKTHMYFOQLTZCF-SNVBAGLBSA-N 237.274 1.616 0 40 BDAB COc1cc(CN2CC[C@@H](N)C2)cc(OC)c1 50227742 UHNGLBZXWIODDP-LLVKDONJSA-N 236.315 1.237 0 40 BDAB in-vitro COc1cccc(-c2noc(CC(=O)O)n2)c1 20269093 BDWCNFVKKDMTMF-UHFFFAOYSA-N 234.211 1.372 0 40 BDAB CC(=O)OC(OC(C)=O)c1cccs1 165448 XNPWFMLVWGWHIQ-UHFFFAOYSA-N 214.242 1.873 0 40 BDAB in-vitro CC1=C[C@H](c2ccccc2)n2nc(N)nc2N1 100708906 NWRJVONZNSBNJB-SNVBAGLBSA-N 227.271 1.779 0 40 BDAB Cc1ccccc1CN(CC(N)=O)C(C)C 11472496 CNGYYZAESAMCRR-UHFFFAOYSA-N 220.316 1.691 0 40 BDAB CS(=O)(=O)c1ccc(C2CCNCC2)cc1 2527195 UTFCUGLGVGSABG-UHFFFAOYSA-N 239.340 1.557 0 40 BDAB CCN(CC)C(=O)S(=O)(=O)c1ccccc1 1571885 RWFPWAVCRVOIFT-UHFFFAOYSA-N 241.312 1.922 0 40 BDAB COc1cccc(CNC[C@H]2CCCO2)c1 268575 IEMDSULAWKUBMN-CYBMUJFWSA-N 221.300 1.964 0 40 BDAB in-vitro O=c1c2ccccc2nnn1-c1ccccc1 1708147 OSZDOFKUFXEPNC-UHFFFAOYSA-N 223.235 1.781 0 40 BDAB CC[C@H](CO)NC(=O)c1cccc(C)c1 383748 BKXXMDOORMDWBT-LLVKDONJSA-N 207.273 1.496 0 40 BDAB NC(=O)c1ccsc1NC(=O)C1CC1 4275756 RUSGOABQFZHUSY-UHFFFAOYSA-N 210.258 1.196 0 40 BDAB CCN1C(=O)C[C@H](Nc2ccccc2)C1=O 102202731 OZEBXWNQFYYVFX-JTQLQIEISA-N 218.256 1.246 0 40 BDAB C[C@@H](c1ccccn1)N1CCC[C@@H](CO)C1 100191356 CCCKFMGXAZWYAU-NWDGAFQWSA-N 220.316 1.847 0 40 BDAB Cc1nc(-c2cnn(C)c2)sc1C(=O)O 36928993 NSJBEOGHKCBXCE-UHFFFAOYSA-N 223.257 1.550 0 40 BDAB in-vitro Cc1ccc(CNC(=O)c2ccc(O)nn2)cc1 539265 DEYMJJBLHWDOPE-UHFFFAOYSA-N 243.266 1.421 0 40 BDAB C[C@H](N)c1ccc(OCC(=O)NC2CC2)cc1 22168043 MZAOEPZAKJKWQD-VIFPVBQESA-N 234.299 1.364 0 40 BDAB Cc1c(C(=O)N(C)C2CCCC2)cnn1C 41908467 JXWDWRMNEYFHQK-UHFFFAOYSA-N 221.304 1.743 0 40 BDAB Cc1ccc(-n2nnnc2/C=C/N(C)C)cc1 55112157 SSWJWJCISJSIKK-CMDGGOBGSA-N 229.287 1.503 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCCO2)c(N)c1 20157231 YNCNHTFTFOEPPA-LLVKDONJSA-N 236.271 1.395 0 40 BDAB CC[C@H](C)NC(=S)NC[C@@H]1CCCN1CC 35185070 BZQMEGHEMKZQNH-QWRGUYRKSA-N 243.420 1.733 0 40 BDAB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)O 100126721 OHCQARRYISJLGE-NSHDSACASA-N 246.266 1.808 0 40 BDAB CC(=O)Nc1ncccc1OC(F)F 57698356 UUZVSJLKKUZIDZ-UHFFFAOYSA-N 202.160 1.641 0 40 BDAB N[C@H](C(=O)O)[C@H](Cc1ccccc1)c1c[nH]cn1 26892252 UDRASQJARDGTGR-PWSUYJOCSA-N 245.282 1.148 0 40 BDAB CC(C)(C)CC(=O)N[C@]1(C)CCS(=O)(=O)C1 12924125 WOWBTPBDUFOUMF-LLVKDONJSA-N 247.360 1.116 0 40 BDAB COC(=O)c1cc2ccccc2c(=O)o1 39245852 RHMQZRGDGZQGRB-UHFFFAOYSA-N 204.181 1.580 0 40 BDAB O=c1c(-[n+]2ccccc2)c(O)[nH]c2ccccc12 13638779 LSTBESQBKXXJNB-UHFFFAOYSA-O 239.254 1.510 0 40 BDAB CC(=O)N(C[C@H]1CCCO1)[C@@H]1CCSC1 70252411 JEKWELRMKGFLAD-GHMZBOCLSA-N 229.345 1.519 0 40 BDAB Cc1c(C)c(C)c(C(=O)OCC(N)=O)c(C)c1C 4580830 HCCUPTHMZXEEAH-UHFFFAOYSA-N 249.310 1.871 0 40 BDAB CC[C@@H](CO)NC(=O)Cc1ccc(OC)cc1 4666660 STHFONKILDHMDY-NSHDSACASA-N 237.299 1.125 0 40 BDAB C[C@]1(C(=O)Nc2nnc[nH]2)CC1(Cl)Cl 5898721 ANYYSUIJYINPMK-ZCFIWIBFSA-N 235.074 1.327 0 40 BDAB O=C1c2cccn2CC[C@@H]1[C@H](O)c1ccncc1 8861927 BJXPSDOBAGZTEN-DGCLKSJQSA-N 242.278 1.819 0 40 BDAB CC[C@H](C)C(=O)N1CCC[C@H](C(=O)O)C1 19258943 BGYPWZQLAHUGGX-IUCAKERBSA-N 213.277 1.356 0 40 BDAB in-vitro COC(=O)[C@@H]1CSC[C@H](c2ccccc2)N1 68575549 NRZZJPIIRHDHOV-MNOVXSKESA-N 237.324 1.606 0 40 BDAB COc1nccnc1N1CC[C@@]2(CCOC2)C1 96462090 XYKNSHWSBBTOAH-GFCCVEGCSA-N 235.287 1.102 0 40 BDAB C[C@@H](c1ccco1)N(C)C(=O)[C@H]1CCCO1 71867088 IEFAMWSSIWSLNO-GXSJLCMTSA-N 223.272 1.978 0 40 BDAB NC[C@@]1(F)CCCN(Cc2ccccc2)C1 72267029 RCHUWSZENOUOPP-ZDUSSCGKSA-N 222.307 1.949 0 40 BDAB COC(=O)[C@@H](NCc1csnn1)C(C)(C)C 97095398 CKJVQWGJOQWOPN-MRVPVSSYSA-N 243.332 1.215 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCN1 67799599 GVKPEPXTGGJRQV-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB Cc1cc(C)n(CCOc2nonc2C)n1 32134956 JZCYLNRASOFHRA-UHFFFAOYSA-N 222.248 1.270 0 40 BDAB CN1c2ccc(F)cc2C(=O)NC12CCNCC2 72221249 XXHBRIYCIJOLMC-UHFFFAOYSA-N 249.289 1.085 0 40 BDAB CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1N 218422694 IDKGHMDCFUPBRN-AEJSXWLSSA-N 245.731 1.178 0 40 BDAB CCSc1nc(-c2ccccn2)n[nH]1 39225503 QKOCVTJCUTWUGT-UHFFFAOYSA-N 206.274 1.979 0 40 BDAB NCCN(Cc1ccc2c(c1)OCCO2)C1CC1 32103628 PJKHVMMPALEKSR-UHFFFAOYSA-N 248.326 1.381 0 40 BDAB Cc1cc(C)cc(CCNC(=O)c2cc[nH]n2)c1 76370375 DGTTXWDXQXUWIY-UHFFFAOYSA-N 243.310 1.999 0 40 BDAB COc1ccc(NC(=O)C2CCNCC2)c(C)c1 32103676 ONTNSUOOQNVVMY-UHFFFAOYSA-N 248.326 1.942 0 40 BDAB CCCC(=O)C[C@H]1OC[C@@H](OC(C)=O)S1 77028256 NVOKHIMPUKEFNE-UWVGGRQHSA-N 232.301 1.724 0 40 BDAB CCCc1cnc(NS(=O)(=O)CC)s1 130333567 XRNLJISVHQLFFV-UHFFFAOYSA-N 234.346 1.857 0 40 BDAB Cc1ccc(C(=O)O)n1-c1ccccn1 223748361 SRBGZLZIHSFMME-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB O[C@H]1CCN(c2ccnc3ccccc23)C1 61707398 QTEPABSAFUCYNO-JTQLQIEISA-N 214.268 1.806 0 40 BDAB CC[C@H]1CCCCN1CCCNC(=O)COC 222978866 WEFGVHATJIWALR-LBPRGKRZSA-N 242.363 1.404 0 40 BDAB CC/C=C(/C)C(=O)NC[C@H]1CCCNC1 44501643 NFKVRSYKBWFTIP-VQNWOSHQSA-N 210.321 1.459 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)c1cc(N)n[nH]1 80634722 TWUAYYTUXQEJDY-QMMMGPOBSA-N 242.282 1.583 0 40 BDAB CCOc1nc(SC)ncc1C(=O)O 225009051 NQOQULVABMKPFQ-UHFFFAOYSA-N 214.246 1.295 0 40 BDAB COc1ccc(C(F)(F)F)cc1NN 83321614 BKHWFSHZRHVXEK-UHFFFAOYSA-N 206.167 2.000 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@H](c2cccs2)C1 82373346 KDUYQGUUOJVWHQ-JGVFFNPUSA-N 211.286 1.478 0 40 BDAB Cc1nc(C)c(C(=O)N2CCOCC2(C)C)o1 98016134 HGLHBGIJIXQIFW-UHFFFAOYSA-N 238.287 1.542 0 40 BDAB COC(=O)C[C@@H]1CN(Cc2ccccc2)CCO1 91691656 HPLLEDNQVOZKFU-CYBMUJFWSA-N 249.310 1.451 0 40 BDAB COc1ccc([C@@H]2NC3(CCCC3)NC2=O)cc1 95095226 WOLUQUCYSLRSBA-LBPRGKRZSA-N 246.310 1.726 0 40 BDAB CO[C@@H]1CN(CCC(C)C)C[C@@H]1C(=O)O 90506282 WTYCKEDMVMFJST-VHSXEESVSA-N 215.293 1.064 0 40 BDAB NC(=O)c1cc(Cl)cnc1Br 95830531 IYZNZVXYPGPGRX-UHFFFAOYSA-N 235.468 1.596 0 40 BDAB CCn1ncc(C)c1CNc1cc(C)n(C)n1 256052123 LZPBHUZLODACMZ-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C(O)c1cn(-c2cccnc2Cl)nn1 575415117 RRQCVABJYHIMCW-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB O=C(c1ccc(=O)[nH]c1)N1Cc2ccccc2C1 50912627 JPLJJSSFFMRFSA-UHFFFAOYSA-N 240.262 1.531 0 40 BDAB CC(C)(C)SCC(=O)NC[C@H]1CCCO1 68192051 FHSQUUXUYKZYCE-SECBINFHSA-N 231.361 1.813 0 40 BDAB CCCCS(=O)(=O)NC[C@H](O)[C@@H](C)CC 96417505 VRIDJOFTIMDJGT-UWVGGRQHSA-N 237.365 1.113 0 40 BDAB COC(=O)CN[C@@H](C)[C@@H](C)c1ccccc1 97048975 ARTKWCPLJQVDMM-MNOVXSKESA-N 221.300 1.941 0 40 BDAB CC1(C)O[C@H]2C[C@@H]3COC(=O)[C@@H]3C[C@@H]2O1 5742087 VVNCWBKXDNMJJQ-HXFLIBJXSA-N 212.245 1.090 0 40 BDAB CN(CC(N)=O)[C@@H]1CCc2ccccc21 12921938 DQDSARJIMWCDMJ-LLVKDONJSA-N 204.273 1.091 0 40 BDAB Cc1nnsc1[S@](=O)C(C)(C)C 5212189 DGYNUZJJWQDQRF-GFCCVEGCSA-N 204.320 1.753 0 40 BDAB COC(=O)c1ccccc1OCCN(C)C 12370452 YYHIRPUVYUUCTJ-UHFFFAOYSA-N 223.272 1.414 0 40 BDAB in-vitro Cc1nn(C(N)=S)c2nc3ccccc3nc12 16266395 BMWYVMIAJZUDRJ-UHFFFAOYSA-N 243.295 1.380 0 40 BDAB CCNC(=O)OCc1ccc2c(c1)OCO2 16681727 DAAREUNCLKEENR-UHFFFAOYSA-N 223.228 1.661 0 40 BDAB Cn1nccc1-c1cnc(C[C@H]2CCNC2)cn1 205683423 VHKQBJGXAWSZNX-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB O=C(O)COc1ccc(-c2nnco2)cc1 3357008 WALNTHSWTLORAN-UHFFFAOYSA-N 220.184 1.200 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CC(N2CCCC2)C1 898616906 VYTZVOFFDQTXBQ-GFCCVEGCSA-N 234.343 1.649 0 40 BDAB CC(C)(C)c1ccc(=O)n(C2CCNCC2)n1 1775972037 BATFOIKREFAAJX-UHFFFAOYSA-N 235.331 1.465 0 40 BDAB Nc1cccc(-c2ccc3nncn3n2)c1 27653740 CAYPCADMGWNWAR-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB O=C(O)CC(=O)Nc1nc2ccccc2s1 6277050 ITHJNIIGMKKVJO-UHFFFAOYSA-N 236.252 1.710 0 40 BDAB CCOC(=O)[C@H]1CSC2(CCCCC2)N1 20366920 DHNKRUBKZXCRCF-SECBINFHSA-N 229.345 1.915 0 40 BDAB CC[C@H](CO)Nc1nncc2ccccc12 335756 XVMARLREBBIJEC-SNVBAGLBSA-N 217.272 1.813 0 40 BDAB NC(=O)SCCC(=O)Nc1ccccc1 1580508 UDFYQWCAKWNSSC-UHFFFAOYSA-N 224.285 1.827 0 40 BDAB C[C@@H]1C(c2ccc(F)cc2)=[N+]([O-])C(C)(C)N1O 201542 ADZJRXYFMCGGNG-MRVPVSSYSA-N 238.262 1.955 0 40 BDAB NCCCC(=O)N1CCc2ccccc21 11755351 WZIKBIPTIKSIIJ-UHFFFAOYSA-N 204.273 1.315 0 40 BDAB in-vitro CCCCc1c(O)nc2sccn2c1=O 101492517 SKMOWNLPWITQSO-UHFFFAOYSA-N 224.285 1.804 0 40 BDAB COc1ccc2c(ccn2CCNC(C)=O)c1 40819774 UOAOSZUSWJSIHN-UHFFFAOYSA-N 232.283 1.786 0 40 BDAB CC(C)CNC(=O)[C@@H]1COc2ccccc2O1 6306851 GBFHFJZXEAKUDL-LBPRGKRZSA-N 235.283 1.599 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)c1ccccc1 6488932 JELJJFIYDAOBKP-SECBINFHSA-N 226.297 1.693 0 40 BDAB O=C(Nc1ncn[nH]1)C(Cl)(Cl)Cl 6599455 XGOPBPCVVLQYCS-UHFFFAOYSA-N 229.454 1.113 0 40 BDAB O=C(O)[C@H]1C[C@@]12CCOc1ccccc12 52126522 JXJOMJKPHPZPAD-BXKDBHETSA-N 204.225 1.811 0 40 BDAB in-vitro CCn1ncc(Br)c1CCC(=O)O 20328742 PCUIFMHHVDNCAE-UHFFFAOYSA-N 247.092 1.683 0 40 BDAB COC(=O)CNC(=O)c1ccc(C)cc1C 17440520 REBVGZDEQDMQDF-UHFFFAOYSA-N 221.256 1.206 0 40 BDAB O=C(NC1CC1)c1ccc2oc(O)nc2c1 41225042 NIBULOCBHRBRGF-UHFFFAOYSA-N 218.212 1.426 0 40 BDAB CCCn1c(S)nc2cc(C)[nH]c2c1=O 103596943 RTQDENJVAQJNRM-UHFFFAOYSA-N 223.301 1.732 0 40 BDAB Cn1cc(-c2oc3ccccc3c(=O)c2O)cn1 55007509 ANADSWHGHPCJJL-UHFFFAOYSA-N 242.234 1.899 0 40 BDAB CC(C)CN1CCN(C[C@@H]2CCCNC2)CC1 55079590 XQKLOHLFZXGFHG-CQSZACIVSA-N 239.407 1.260 0 40 BDAB Cc1cc(F)ccc1-n1cc(O)c(C(=O)O)n1 34959264 VWFCSOSUIHOLNF-UHFFFAOYSA-N 236.202 1.724 0 40 BDAB in-vitro C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCO1 25768797 NTZHULXCPQDGSW-SNVBAGLBSA-N 241.312 1.096 0 40 BDAB O=C(CNC(=O)c1ccoc1)Nc1ccccn1 36394086 AXPUQIUFDJLTKF-UHFFFAOYSA-N 245.238 1.043 0 40 BDAB O=C(O)CC1CCN(c2ncccn2)CC1 58826422 CZASNVOXNATEEF-UHFFFAOYSA-N 221.260 1.168 0 40 BDAB CCOC(=O)c1ncn2c1CNc1ccccc1-2 91304392 GHXYLLFEPWDPLX-UHFFFAOYSA-N 243.266 1.975 0 40 BDAB in-vitro Cc1cc(C(=O)N(C)Cc2cccnc2)on1 48344789 YRZCJLIACJLYBI-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB in-vitro Nc1nnc(-c2ccc(Br)o2)o1 19281000 RJGODGJKZREBSD-UHFFFAOYSA-N 230.021 1.674 0 40 BDAB in-vitro Nc1nnc([C@H]2COc3ccccc3O2)o1 19395904 RCXFDMQIMKOVCS-MRVPVSSYSA-N 219.200 1.164 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)N1CCN(c2ccccn2)CC1 13744906 YDNYCGWHOZEYEE-NEPJUHHUSA-N 245.326 1.386 0 40 BDAB CCc1c(C)nn(-c2ccccn2)c1N 26512210 UILOEONOESATDY-UHFFFAOYSA-N 202.261 1.720 0 40 BDAB Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)o1 4614241 FKQBFGPLBKOCDT-POYBYMJQSA-N 213.258 1.376 0 40 BDAB O=C(O)Cc1ccc(OCCN2CCCC2)cc1 20253545 GFZJSJQJLHEUFM-UHFFFAOYSA-N 249.310 1.788 0 40 BDAB CN(C)CC1CCN([C@@H]2CCCC(=O)C2)CC1 93730878 PSWABFJKOZJEBV-CYBMUJFWSA-N 238.375 1.772 0 40 BDAB COCCNC(=O)NCc1cccs1 9875685 VYGFCFAIWBWJDU-UHFFFAOYSA-N 214.290 1.194 0 40 BDAB Cc1ccc(OCN2CCCCC2=O)nc1 97080614 VMQHSEAXKIALCU-UHFFFAOYSA-N 220.272 1.739 0 40 BDAB Cc1ncccc1CN1CCCC2(C1)OCCO2 97139073 UTGYSPKKUUDCJI-UHFFFAOYSA-N 248.326 1.729 0 40 BDAB Cc1n[nH]c(C)c1CNC[C@@H](C)Cn1cccn1 97159628 LUIGXQWITFUVCK-SNVBAGLBSA-N 247.346 1.649 0 40 BDAB C[C@@H](Oc1cccc2c1CCCC2)C(N)=O 78318339 QTOACULMAABCKK-SECBINFHSA-N 219.284 1.818 0 40 BDAB O=C(NCc1cccnc1)NC1(CO)CCCC1 75110476 BHXCOFUXQZYWOS-UHFFFAOYSA-N 249.314 1.186 0 40 BDAB Cc1ccc(-c2nc([C@@H]3CCOC3)no2)cn1 75107964 ORQAAEPKPMFZSF-SNVBAGLBSA-N 231.255 1.944 0 40 BDAB COCCNC(=S)c1ccccc1OC 408571434 AZZXIZPVIFKULP-UHFFFAOYSA-N 225.313 1.607 0 40 BDAB CC[C@@H](C)NC(=O)CNC(=O)OCC(C)C 409002319 NFBHYSZVBYUXBE-SECBINFHSA-N 230.308 1.283 0 40 BDAB O=C(OCC(=O)N1CCCC1)c1ccccc1 34212421 GILNGPKTMRSQDW-UHFFFAOYSA-N 233.267 1.466 0 40 BDAB CCC(=O)N1CCCC[C@@H]1c1cc(=O)[nH]c(C)n1 72383284 YJUFITAOPKDIDU-LLVKDONJSA-N 249.314 1.542 0 40 BDAB Cc1c(C[C@H](N)C(=O)O)cccc1C(F)(F)F 38530011 GIWYFTXABAXWTA-VIFPVBQESA-N 247.216 1.968 0 40 BDAB CCO[C@H](c1ccccc1)c1noc(CN)n1 72417713 BEXZDHWDOJGIGO-LLVKDONJSA-N 233.271 1.654 0 40 BDAB CCCCS[C@@H](C)C(=O)Nc1nnn[nH]1 79098881 DCZJOYCUNAPZJL-LURJTMIESA-N 229.309 1.060 0 40 BDAB N[C@@H]1CCCN(c2cn(-c3ccccc3)nn2)C1 72221030 JGGXORGKMTXJGH-LLVKDONJSA-N 243.314 1.195 0 40 BDAB CCCCNc1ncnc2c(C)nn(C)c12 32649660 UQVDIQQGOXHTQM-UHFFFAOYSA-N 219.292 1.884 0 40 BDAB COC(=O)C[C@H]1COc2ccc(OC)cc21 34521179 UEYJPVIIMYMORG-QMMMGPOBSA-N 222.240 1.734 0 40 BDAB O=C(NC1CCC(F)(F)CC1)[C@H]1CCOC1 335767734 WSAVGRDXPCNTAB-QMMMGPOBSA-N 233.258 1.717 0 40 BDAB CC(=O)C1(c2cccc(O)c2)CCN(C)CC1 5196329 RNAGZQQIHXIDQH-UHFFFAOYSA-N 233.311 1.945 0 40 BDAB CN(C)c1ccc(CN2CCCC[C@@H](N)C2)cn1 82170620 DOBGZWMGKUVKNA-CYBMUJFWSA-N 248.374 1.461 0 40 BDAB Cc1cc(CNc2nnnn2C)sc1C 83633773 UWCKNKNQVHGFEJ-UHFFFAOYSA-N 223.305 1.501 0 40 BDAB COC(=O)C(=O)c1ccc(Br)s1 49836682 UHWNJNXJGJUACL-UHFFFAOYSA-N 249.085 1.866 0 40 BDAB NNCc1cc2c(cc1Cl)OCO2 228917533 PTBRZIBPBFEHKG-UHFFFAOYSA-N 200.625 1.032 0 40 BDAB Cc1ccc(CN2CC(O)(C(F)F)C2)cn1 335515227 YKUJVTRHCXSYRC-UHFFFAOYSA-N 228.242 1.202 0 40 BDAB C[C@@H]([C@H](O)c1cccc(Cl)c1)S(C)(=O)=O 96519312 GNULZPYSSGDYER-XVKPBYJWSA-N 248.731 1.807 0 40 BDAB O=C1c2c(F)cccc2CN1[C@@H]1CCCNC1 98213902 RYGPHGGLQSSLRM-SNVBAGLBSA-N 234.274 1.534 0 40 BDAB Cc1cc(N2C[C@@H]3CCC[C@]3(CN)C2)ccn1 383396426 ALONQURSCPDWPS-JSGCOSHPSA-N 231.343 1.955 0 40 BDAB CCOCCSCN1CCCCC1=O 97237191 BKDGJCQXVSOLNG-UHFFFAOYSA-N 217.334 1.726 0 40 BDAB CN(CC1(F)CNC1)C(=O)OC(C)(C)C 95743415 CDNSKNMBEBUTRW-UHFFFAOYSA-N 218.272 1.165 0 40 BDAB COC(=O)c1ccc(N2C[C@H]3CCC[C@@H]3C2)nn1 96462064 LHFHIYPHOJCWPH-NXEZZACHSA-N 247.298 1.500 0 40 BDAB C[C@@H](C(=O)NCC1CCCCC1)S(C)(=O)=O 40527804 RSFUPYPLQQKAQN-VIFPVBQESA-N 247.360 1.116 0 40 BDAB CC[C@H](C)N1CCS(=O)(=O)C[C@@H](C)C1 249365749 VOHPYRXRTUQANO-UWVGGRQHSA-N 219.350 1.151 0 40 BDAB CCn1ncc(CNCc2ccnn2C)c1F 256055003 YSTODBLDNMNGMG-UHFFFAOYSA-N 237.282 1.065 0 40 BDAB Cc1ncccc1[C@H](C)O[C@H]1CCNC1 252500994 UBBMGHNCAVFMTI-QWRGUYRKSA-N 206.289 1.830 0 40 BDAB CN(C(=O)C1(C2CC2)CCC1)C1CC(O)C1 907370560 UWIPRILGVLITHD-UHFFFAOYSA-N 223.316 1.548 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(-n2nccn2)nc1 69843376 IBNMQLRJSCUUMB-WCBMZHEXSA-N 243.270 1.257 0 40 BDAB O=C(O)CCCCNC(=O)c1ccc(F)cc1 70198236 BDROKDOQKWRLRF-UHFFFAOYSA-N 239.246 1.810 0 40 BDAB C[C@@H](C1CC1)N1CCc2sc(CN)nc2C1 710112836 KKDUPEYFJOLDDC-QMMMGPOBSA-N 237.372 1.758 0 40 BDAB Cn1nccc1CNc1nc(C2CC2)no1 91428403 PXLPADRUIPDQMN-UHFFFAOYSA-N 219.248 1.293 0 40 BDAB COCCNC(=O)c1csc(NC2CC2)n1 96232490 NCTDQKKKXWKZDB-UHFFFAOYSA-N 241.316 1.094 0 40 BDAB CCCc1noc(CN[C@@H](C)[C@H]2CCCO2)n1 97111656 FEQWWZNJTGCPAW-VHSXEESVSA-N 239.319 1.679 0 40 BDAB N=C(N)NCc1ccnc2ccccc12 1853645 NPJLQGVJRXAUGV-UHFFFAOYSA-N 200.245 1.218 0 40 BDAB Cc1csc(N2[C@H]3CC[C@H]2CC(O)C3)n1 111213720 XBULCRYOIFAUQS-IUCAKERBSA-N 224.329 1.944 0 40 BDAB CCCCN(C)C(=O)c1cn(CC)nc1N 1548919379 OEELEIXGYANREA-UHFFFAOYSA-N 224.308 1.357 0 40 BDAB N=c1[nH]c2ncc(C(F)(F)F)c-2c(Cl)[nH]1 606303310 UUGKNXZAEMWZCW-UHFFFAOYSA-N 236.584 1.994 0 40 BDAB CC(C)(C)c1ccc(OC[C@H]2CCNC2)nn1 1888834130 SSCRNALOVVUXDC-JTQLQIEISA-N 235.331 1.762 0 40 BDAB COC(=O)C1=C(N)Nc2ccccc2NC1=S 5738181 YAVLQZXIZFTGPB-UHFFFAOYSA-N 249.295 1.195 0 40 BDAB C[C@H](O)C[C@@H]1CCC[C@H](C[C@@H](C)O)N1 5083189 RLVDVFLJEJAKEW-DTIDVZRVSA-N 201.310 1.039 0 40 BDAB CN1C(=O)C[C@]2(C)c3cc(C=O)ccc3N(C)[C@H]12 5551813 UMKOCSMVWWOGSB-ZIAGYGMSSA-N 244.294 1.395 0 40 BDAB CCOC(=O)[C@@H](C)OC(=O)c1ccccc1 5830694 LPPNDZSYOHMWQY-SECBINFHSA-N 222.240 1.795 0 40 BDAB Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(O)c1 12973768 MXJLESAVGATOOP-JTQLQIEISA-N 235.283 1.609 0 40 BDAB COc1ccccc1[C@@H](C(=O)O)N(C)C 16873058 HBPYFIYSTUYCSR-JTQLQIEISA-N 209.245 1.383 0 40 BDAB CCCc1ncc(CN2CC[C@@H](CO)C2)cn1 19525727 BXSKCKBJWTZMIM-LLVKDONJSA-N 235.331 1.243 0 40 BDAB Cc1nn(C)c2ncc(CNc3ccon3)cc12 167795857 QBKCDCUGSRPASQ-UHFFFAOYSA-N 243.270 1.877 0 40 BDAB ClC(Cl)(Cl)/C=N/c1nnn[nH]1 5368718 VNDSQKJEVDSUPD-LREOWRDNSA-N 214.443 1.272 0 40 BDAB CC[C@H]1[C@@H](C(=O)O)CC(=O)N1Cc1ccccc1 205023013 MKAOOQZTAKUQOB-RYUDHWBXSA-N 247.294 1.898 0 40 BDAB C[C@H](C(=O)O)/C(=C/c1ccccc1)C(=O)O 1706044 JWJQNWSYPNFNCX-LRUQUBRESA-N 220.224 1.875 0 40 BDAB CN(C(=O)c1cc2ccccn2c1)[C@@H]1CC[C@H]1O 585297780 KGXRKAIIKQQZRV-CHWSQXEVSA-N 244.294 1.535 0 40 BDAB CCN1CCN(Cc2ccsc2C)CC1=O 336594683 XZFDRASRJPNVIY-UHFFFAOYSA-N 238.356 1.721 0 40 BDAB CC1CCC(NC(=O)[C@@H](C)S(C)(=O)=O)CC1 40527783 NCDZSUZADIKSQG-HWOCKDDLSA-N 247.360 1.114 0 40 BDAB C[C@@H](OCC(F)(F)F)C(=O)N1CCCC1 40092825 IFGZTRCSXXPBQW-SSDOTTSWSA-N 225.210 1.576 0 40 BDAB N[C@@H]1CCN(C(=O)CCOc2ccccc2)C1 50228845 YMMIVGIWMBUHSI-LLVKDONJSA-N 234.299 1.015 0 40 BDAB O=C1[C@H]2CC[C@@H]([C@@H](O)C2)N1Cc1ccccc1 100243276 SZZBRBACJAEQMR-AVGNSLFASA-N 231.295 1.558 0 40 BDAB Cc1cc(C)cc(-n2cc(C(=O)O)nn2)c1 20216587 FVVYYAUMVQURDJ-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CC1 40457542 TZIPMAJENKNDBD-UHFFFAOYSA-N 247.294 1.826 0 40 BDAB COc1cc(=O)n(C)c2c(O)cccc12 265505 RVWQXFWAUMMLKE-UHFFFAOYSA-N 205.213 1.253 0 40 BDAB biogenic C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 2583057 HBXAVWDHOQFJAH-HTQZYQBOSA-N 229.276 1.717 0 40 BDAB COc1cccc(Cn2ncc(C)c2N)c1 20579138 REWWCDCUUSVPBO-UHFFFAOYSA-N 217.272 1.831 0 40 BDAB COC1=Nc2ccccc2S(=O)(=O)C=C1 1614188 RMBDJWKSEQLZLA-UHFFFAOYSA-N 223.253 1.664 0 40 BDAB O=C(O)CCCCCn1[nH]c2ccccc2c1=O 45923110 STHTZZDWVMWGDP-UHFFFAOYSA-N 248.282 1.975 0 40 BDAB C/C=C\C(=O)N[C@@H](O)C(Cl)(Cl)Cl 4802208 GUODKJYNLURWKT-KQLGLEPJSA-N 232.494 1.367 0 40 BDAB CC(=O)c1ccc2cc(C(=O)O)c(=O)[nH]c2c1 4945742 KFBIYLKTIJAMIN-UHFFFAOYSA-N 231.207 1.429 0 40 BDAB COc1ccc(CCC(=O)NC2CC2)cc1 6128052 PDCJKWGQEBPLFP-UHFFFAOYSA-N 219.284 1.906 0 40 BDAB C[C@H](CCc1ccccc1)NC1=NCCO1 6443021 LMZBCBIEZJGBHU-LLVKDONJSA-N 218.300 1.984 0 40 BDAB CCC(=O)NCc1ccccc1Cn1ccnc1 32859984 BGEPBWUQZAPBCE-UHFFFAOYSA-N 243.310 1.958 0 40 BDAB CC(C)Oc1ccc(Nc2cn[nH]c(=O)n2)cc1 11991500 LNBJVAZZJUVPMA-UHFFFAOYSA-N 246.270 1.696 0 40 BDAB Cc1cccc(C2(C(=O)N[C@H](C)C(N)=O)CC2)c1 52986646 APGPEJJGDJCYOU-SNVBAGLBSA-N 246.310 1.017 0 40 BDAB CC(C)[C@@]12CC[C@@H](C(=O)O)[C@H](C1)C(=O)O2 100746191 IXNJPLJCFRKZMH-VHSKPIJISA-N 212.245 1.439 0 40 BDAB Cc1noc(NC(=O)CCc2ccco2)n1 42762670 NTJXERCFHQHRSR-UHFFFAOYSA-N 221.216 1.542 0 40 BDAB CCCNC(=O)Nc1ccc(C(=O)NCC)cc1 43023397 UKMPHDIESPZMLL-UHFFFAOYSA-N 249.314 1.968 0 40 BDAB Cc1nc2ccccc2n1[C@H]1CCNC1 51783666 MQKMMOMIRYDQJX-JTQLQIEISA-N 201.273 1.879 0 40 BDAB CCn1cc(CNc2cnn(C)c2)cn1 20350941 FJDHWXDTUVLUOF-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB CCC[C@H](C)C(=O)N(C)CCC(=O)O 37931469 JRGSETNFGNQJTI-QMMMGPOBSA-N 201.266 1.356 0 40 BDAB Cc1cccc(NC(=O)CNC(=O)C2CC2)c1C 12864852 FSOQFVWXSSXLHH-UHFFFAOYSA-N 246.310 1.768 0 40 BDAB C[C@H](Sc1cccc[n+]1[O-])C(=O)NC1CC1 16926692 XKADVPBRPWQFBQ-QMMMGPOBSA-N 238.312 1.079 0 40 BDAB N[C@H]1CCOc2ccc(Cl)cc2[C@@H]1O 62571389 JBXZVDCLOHBTJT-WPRPVWTQSA-N 213.664 1.483 0 40 BDAB CNC(=O)[C@H](C)SCc1cc(C)on1 48675369 UWMADIYGCSSQDK-ZETCQYMHSA-N 214.290 1.351 0 40 BDAB CS(=O)(=O)CCCNc1ccccc1F 63014714 OGBAYGZWFQBRNU-UHFFFAOYSA-N 231.292 1.672 0 40 BDAB CC(=O)C[C@@H]1C[C@H](O)c2c(O)cccc2C1=O 13376833 YGZHVOWQEXZCOB-KCJUWKMLSA-N 234.251 1.607 0 40 BDAB O=C(CSC(F)(F)F)N1CCSCC1 49214995 HWMLSQWFONCSIT-UHFFFAOYSA-N 245.291 1.815 0 40 BDAB C[C@H]1CN(Cc2ccc(F)cc2)CCN1 39186158 NPIPCQHHNIFPQW-JTQLQIEISA-N 208.280 1.619 0 40 BDAB in-vitro Cc1n[nH]c(C)c1CNCCCn1cccn1 65478033 CDLCVPSKPJLLHT-UHFFFAOYSA-N 233.319 1.403 0 40 BDAB O=Cc1ccccc1OCCN1CCCC1=O 6645508 JXTAKYWQZDOYQC-UHFFFAOYSA-N 233.267 1.500 0 40 BDAB O=C(c1ccoc1)N1CCC(NCC2CC2)CC1 66971536 IMHNRRSSXJHBCI-UHFFFAOYSA-N 248.326 1.884 0 40 BDAB NC(=O)CN(Cc1ccccc1)Cc1ccco1 15482895 BTRMPLDMGYTCEZ-UHFFFAOYSA-N 244.294 1.767 0 40 BDAB Nc1ncc(Br)nc1S 71873542 RUQSMGOYPDHLPR-UHFFFAOYSA-N 206.068 1.110 0 40 BDAB CNC(=O)N[C@H](C)c1cccc(-n2cccn2)c1 73710766 RGPOAOFQVWLMMW-SNVBAGLBSA-N 244.298 1.862 0 40 BDAB COc1ccc(NC(=O)c2ccc[nH]c2=O)cc1 9954682 UMKHBSUOIXDMBS-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB CCc1ccc(C(=O)N2CCO[C@@H](CN)C2)cc1 41161872 ZLJOHSVAKNHANA-ZDUSSCGKSA-N 248.326 1.049 0 40 BDAB Cc1nnc(C[S@@](=O)CCCC(C)C)n1C 123560954 XQIGVDGPWKORRK-MRXNPFEDSA-N 243.376 1.808 0 40 BDAB N[C@@H](CO)c1ccc(OC(F)(F)F)cc1 36949487 ZWWLHDJVEDSDGM-QMMMGPOBSA-N 221.178 1.577 0 40 BDAB COc1ccc(C(N)=O)c(OC(F)(F)F)c1 39712954 QHTSFTLTRIAXJV-UHFFFAOYSA-N 235.161 1.693 0 40 BDAB CN(Cc1ccccc1)[C@@H]1CCN(CCN)C1 79414457 BXEJCZSUHCDQCG-CQSZACIVSA-N 233.359 1.151 0 40 BDAB CC[C@@H]1NCCc2cc(O)c(OC)cc21 3847425 NLJYBPCZRDGIQW-JTQLQIEISA-N 207.273 1.998 0 40 BDAB biogenic CCc1ccnc(C(=O)N[C@@H]2C=C[C@H](CO)C2)c1 181623022 WPLZBSAQBYZSCS-NWDGAFQWSA-N 246.310 1.311 0 40 BDAB CS(=O)(=O)Nc1ccc2c(c1)OCCCO2 33638735 RCDOODYSIYSVQG-UHFFFAOYSA-N 243.284 1.219 0 40 BDAB CCCOc1ccc(C[C@@H](N)C(=O)O)cc1 6593416 WIDNDXOANCQXPD-LLVKDONJSA-N 223.272 1.430 0 40 BDAB COc1cccc(CN2CC[C@@H](O)C2)c1Cl 659880544 QKHVBRODMCHLQP-SNVBAGLBSA-N 241.718 1.915 0 40 BDAB C[C@@H](O)c1ccc(I)nc1 72225929 NXEQWQRSVVFUIM-RXMQYKEDSA-N 249.051 1.740 0 40 BDAB CN(C)[C@H]1CCCC[C@H]1N(CCN)C1CC1 79406402 VFPRPBYSHOJXEH-QWHCGFSZSA-N 225.380 1.282 0 40 BDAB Nc1cc2cccnc2c(Br)n1 35269717 VJKKBVMEHDGRAZ-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB CNC(=O)C[C@@H](c1ccccc1)[C@@H]1CCCNC1 72208339 HVIYGSUTDMLSMT-KGLIPLIRSA-N 246.354 1.906 0 40 BDAB C[n+]1ccn(C(=O)N2CCCCCCC2)c1 32628688 NKXBAAHZYQNXHB-UHFFFAOYSA-N 222.312 1.547 0 40 BDAB O=C(NCc1ccco1)c1cnc(C2CC2)nc1 222592833 HHNOZGMKUPKUIY-UHFFFAOYSA-N 243.266 1.877 0 40 BDAB COc1cccc2c1OCC[C@@H]2C(=O)O 41217083 OUJBKYIRXHBPRL-QMMMGPOBSA-N 208.213 1.646 0 40 BDAB Nc1nc(Cl)cc(Oc2cccc[n+]2[O-])n1 45009876 OFEJJDBSIQPOBQ-UHFFFAOYSA-N 238.634 1.138 0 40 BDAB O=C(O)[C@H]1C[C@H](O)C[C@@H](C(F)(F)F)C1 225757367 KPAITHZVKSRLMT-SRQIZXRXSA-N 212.167 1.411 0 40 BDAB COC(=O)C1C[C@@H]2CC[C@H](C1)C2(OC)OC 85398534 RLQXAWWNHFNVQU-PBINXNQUSA-N 228.288 1.585 0 40 BDAB O=C(NC1CCCC1)c1nnc2ccccc2n1 46088169 FPMBSRGHXWJMDY-UHFFFAOYSA-N 242.282 1.697 0 40 BDAB CCO[C@H](Cc1ccccc1F)C(=O)O 220172990 UTLDNMZSHQMVQA-SNVBAGLBSA-N 212.220 1.858 0 40 BDAB O=C(Cc1ccc(F)cc1)N1CC(CF)C1 335223880 XOISWGBNAZLEFT-UHFFFAOYSA-N 225.238 1.796 0 40 BDAB Cc1cc(N)nc(S[C@@H]2C[C@H](C)OC2=O)n1 48397729 POHCIFUZPHSGLG-NKWVEPMBSA-N 239.300 1.163 0 40 BDAB Cc1noc(C)c1CCN(C)CCCCCN 96523834 DQQSEPFWQDGFLD-UHFFFAOYSA-N 239.363 1.895 0 40 BDAB CCCc1nnnn1Cc1cccc(OCC)n1 96501851 GKUFMWMGCXXLSN-UHFFFAOYSA-N 247.302 1.468 0 40 BDAB CO[C@H](C)[C@@H](C)N[C@@H]1CSC1(C)C 336653466 MDPJTBZZSYLKFP-IWSPIJDZSA-N 203.351 1.893 0 40 BDAB CN1CCC[C@]2(CCN(Cc3ccccn3)C2)C1 96071566 NMFWIHPLHLUGLM-HNNXBMFYSA-N 245.370 1.999 0 40 BDAB COCCC(=O)N1CC[C@@H]2O[C@@H](C)C[C@H]2C1 96045932 MCPQWSVBUCYIFT-DCAQKATOSA-N 227.304 1.049 0 40 BDAB COCCC(=O)Nc1ccc(C(C)(C)C)nn1 96411016 GGFBQWQUKAJHQX-UHFFFAOYSA-N 237.303 1.749 0 40 BDAB Cc1cc([C@@H]2CCCN2CC(N)=O)ccn1 257288950 PWJZFPGQYTWDCF-NSHDSACASA-N 219.288 1.012 0 40 BDAB Cc1cc(-c2nc[nH]n2)ncc1Br 642882495 CZAKZPPOLHYXGC-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB NC[C@@H]1CCCCN1C(=O)c1ccco1 44541623 CSANJIBJQHOPOZ-VIFPVBQESA-N 208.261 1.233 0 40 BDAB Cc1cnn(CCNCC2CCCC2)c1 53534708 WCLHKIXWPFRUHY-UHFFFAOYSA-N 207.321 1.971 0 40 BDAB COc1cc(C(=O)N2CCNC[C@@H]2C)ccc1C 54369908 OVXCOPGAXXKVMJ-NSHDSACASA-N 248.326 1.438 0 40 BDAB COc1ccnc(N(C)CCc2ccncc2)n1 58045180 ARAHWBWATDMMMD-UHFFFAOYSA-N 244.298 1.559 0 40 BDAB O=C(O)c1nccnc1C(F)(F)C(F)(F)F 91252427 NBJKCNMLJSZMSQ-UHFFFAOYSA-N 242.103 1.829 0 40 BDAB CO[C@H]1CCN(Cc2nc3c(s2)CCC3)C1 669952608 IVTBTXKXXJFSKV-VIFPVBQESA-N 238.356 1.853 0 40 BDAB CCCCCOCC(=O)N(C)[C@H](C)C(=O)O 89953464 IPAJFSWVLMZVTJ-SECBINFHSA-N 231.292 1.125 0 40 BDAB CC(=O)C[C@H](O)C(Cl)(Cl)Cl 160260 HWXDMAWAKHEIDB-BYPYZUCNSA-N 205.468 1.697 0 40 BDAB CC(=O)OCCc1ccc(OC(C)=O)cc1 14503818 JRBAXMAMWTZVRE-UHFFFAOYSA-N 222.240 1.718 0 40 BDAB in-vitro O=C(O)CN1CCN(c2ccccc2F)CC1 11802521 KFLDAIYUPFQQBM-UHFFFAOYSA-N 238.262 1.032 0 40 BDAB COC(=O)c1cc(O)nc(-c2ccccc2)n1 5386624 WIJQQAJROMEWQM-UHFFFAOYSA-N 230.223 1.636 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)s1 206285608 PURARSDHSLTWJZ-RNFRBKRXSA-N 245.731 1.878 0 40 BDAB Cc1cn[nH]c1[C@H]1CCN(Cc2nc[nH]c2C)C1 205682420 BYDPZSNVOPKLAD-NSHDSACASA-N 245.330 1.739 0 40 BDAB C[C@H](N)CC(=O)Nc1cccc(N2CCCC2)c1 37766377 UJFLLHGLGKOYLB-NSHDSACASA-N 247.342 1.963 0 40 BDAB in-vitro NC(=O)[C@H]1CCCN1c1nc2ccccc2s1 49227306 IXNFXWYXJMXQBZ-SECBINFHSA-N 247.323 1.750 0 40 BDAB CC1(C)CN(C[C@H](O)c2ccccc2)CCO1 37501724 GNPVCVRONVXHFL-ZDUSSCGKSA-N 235.327 1.831 0 40 BDAB Cc1cc(NC(=O)CCc2ccco2)n(C)n1 40087249 SQLMICZRMVFSJR-UHFFFAOYSA-N 233.271 1.893 0 40 BDAB CONC(=O)c1cnn(Cc2ccccc2)c1 40476703 RGXFTSYCYNMYHY-UHFFFAOYSA-N 231.255 1.223 0 40 BDAB CC(=O)c1ccc(NC(=O)N[C@@H](C)CO)cc1 31660692 NYFJHMDWXDRFOW-QMMMGPOBSA-N 236.271 1.392 0 40 BDAB Cc1oc(-c2cnn(C)c2)nc1C(=O)O 51075590 JAZHJDWLDRGMBW-UHFFFAOYSA-N 207.189 1.082 0 40 BDAB in-vitro CCN(CC)c1nc2n(c(=S)n1)CCS2 270504 LPHTZKYBDDWSNH-UHFFFAOYSA-N 242.373 1.959 0 40 BDAB COc1ccccc1[C@@H](O)Cc1cc[n+](C)cc1 369332 JNTIJYWTJIVWBI-AWEZNQCLSA-N 244.314 1.796 0 40 BDAB CN(C)S(=O)(=O)NCc1cccc(Cl)c1 45796950 ISHKHTCIHVHLGH-UHFFFAOYSA-N 248.735 1.236 0 40 BDAB Cc1ccc(C)c(NC(=O)[C@@H]2CCCN2)c1 11754503 NVGKGSSYWJOXBM-NSHDSACASA-N 218.300 1.994 0 40 BDAB CC1=NN(C(=O)c2ccccc2)[C@](C)(O)[C@H]1C 1274423 XJOUCELLURZWSZ-TVQRCGJNSA-N 232.283 1.863 0 40 BDAB Cn1ccc(NC(=O)c2nn(C)cc2Cl)n1 2774931 VOFDSJKHKCMNIM-UHFFFAOYSA-N 239.666 1.059 0 40 BDAB O=C(NCCC1CCCCC1)C(=O)NC1CC1 6295549 GHIQFFMTEYYWHG-UHFFFAOYSA-N 238.331 1.352 0 40 BDAB CC(C)CNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 52411442 YMMALQKUYPRIMT-LLVKDONJSA-N 240.347 1.263 0 40 BDAB O=c1[nH]c(NCc2ccncc2)nc2c1CCC2 11991339 YASHTXLCKQRQSR-UHFFFAOYSA-N 242.282 1.266 0 40 BDAB Cn1cc(C(=O)O)c2cnc(Cl)nc21 107391309 MYZUATPQVKKEPO-UHFFFAOYSA-N 211.608 1.320 0 40 BDAB O=C(CC[C@@H]1CCCCN1)N1CCCCC1 50940347 FZNMCGZFBDJIEW-LBPRGKRZSA-N 224.348 1.921 0 40 BDAB O=c1cc(Cc2ccccc2)[nH]c2ncnn12 104016624 NOZJMXJPBGWMJW-UHFFFAOYSA-N 226.239 1.008 0 40 BDAB Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1 1399368 NTMUMEOLGHKQTE-UHFFFAOYSA-N 244.298 1.934 0 40 BDAB CC(C)CNC(=O)CCCNC(=O)C(C)(C)C 55473447 UURZZZIHKVKRCJ-UHFFFAOYSA-N 242.363 1.701 0 40 BDAB CCN(CCCN)C(=O)OC(C)(C)C 25336459 XTXALSUCHITFRO-UHFFFAOYSA-N 202.298 1.592 0 40 BDAB in-vitro CCc1ncncc1C(=O)Nc1ccc(C)cn1 56724162 MXYNEEOKENGUFF-UHFFFAOYSA-N 242.282 1.995 0 40 BDAB O=C(CCc1ccccc1F)Nc1nc[nH]n1 26261785 YROSLMBDLJETCD-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB NNc1nc2sc3c(c2c2ncnn12)CCC3 2390759 BBMUUITWDFRVMU-UHFFFAOYSA-N 246.299 1.113 0 40 BDAB O=C(NC[C@H]1CCOC1)Nc1nccs1 48345290 WFPHNBKECJWWAQ-SSDOTTSWSA-N 227.289 1.301 0 40 BDAB CN(C)S(=O)(=O)c1ccc(Cl)c(N)c1 3885350 PWRXATZJIMUAHA-UHFFFAOYSA-N 234.708 1.173 0 40 BDAB in-vitro CCOc1cccc(CNn2cnnc2)c1 7601737 KPONQJILFNQMPW-UHFFFAOYSA-N 218.260 1.421 0 40 BDAB CS(=O)(=O)Cc1ccc(N)cc1Cl 49964411 ZUIPWWSEHUCFMN-UHFFFAOYSA-N 219.693 1.467 0 40 BDAB in-vitro CC1(C)Cc2c(O)cc(C(=O)O)cc2O1 21304010 AVONXTUWZNEHTN-UHFFFAOYSA-N 208.213 1.804 0 40 BDAB CCC[C@H](C(=O)OCC)N1CCC(O)CC1 69968229 STFAFDVUZZTHOO-LLVKDONJSA-N 229.320 1.175 0 40 BDAB CCc1nc([C@](C)(N)CC)[nH]c(=O)c1C 69982414 YGAIMPLHNYNQHO-LLVKDONJSA-N 209.293 1.225 0 40 BDAB COCCNC(=O)c1ccc2c(c1)CCCC2 8935347 SCCWSVYEESKVRU-UHFFFAOYSA-N 233.311 1.942 0 40 BDAB O=C(O)[C@@H]1CCN(c2cc(F)cc(F)c2)C1=O 19421346 YLMGZOAUYHOWFU-SECBINFHSA-N 241.193 1.402 0 40 BDAB in-vitro O=C(Nc1cccc(CCCO)c1)c1ccon1 97082001 LSKAUOXUOKTJKF-UHFFFAOYSA-N 246.266 1.852 0 40 BDAB CCOC(=O)c1cc2cccnc2nc1N 75627428 VQHGJZJDBWIRQI-UHFFFAOYSA-N 217.228 1.389 0 40 BDAB in-vitro CCN1CCC[C@H]1CNc1ncccc1C(=O)O 19845201 IOSWCAYUTZUINK-JTQLQIEISA-N 249.314 1.676 0 40 BDAB in-vitro Fc1cccc(CN[C@H]2CCCNC2)c1 95067824 SRKONTQQZJMAAS-LBPRGKRZSA-N 208.280 1.667 0 40 BDAB Cc1cc([C@H]2NC(=O)NC2=O)ccc1Cl 95347875 PLPPQWDZBQZCAM-MRVPVSSYSA-N 224.647 1.529 0 40 BDAB COC(=O)c1ccc(Cc2nc[nH]n2)cc1 95532221 TYFFOCNYTODYNV-UHFFFAOYSA-N 217.228 1.182 0 40 BDAB O=C(O)c1cncc(OCC2CCC2)n1 98213583 KALWHRSXPYYQSG-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB Cc1ccc([C@@H]2C[C@H]2C(=O)NCCCO)s1 79111945 XFJSWRFEADTAAW-NXEZZACHSA-N 239.340 1.659 0 40 BDAB Cc1noc2c1-c1c(c(C(=O)O)nn1C)CC2 21365064 MGSVFOUWVWEMET-UHFFFAOYSA-N 233.227 1.180 0 40 BDAB Nc1cnn(-c2ccnc(C(F)(F)F)c2)c1 304282623 MLHJLJJZJMRMPV-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CN(c1nccs1)[C@H]1CCCC[C@H]1O 252922640 ISTSEDHWCGCHAJ-DTWKUNHWSA-N 212.318 1.883 0 40 BDAB COc1ccc(/C=C2/NC(=O)NC2=O)cc1C 408917211 OZKYTUDMTVIMTP-RMKNXTFCSA-N 232.239 1.184 0 40 BDAB CN1C(=O)S/C(=C\c2ccccn2)C1=O 409313698 QRNXAFUDGLYJTJ-VURMDHGXSA-N 220.253 1.748 0 40 BDAB CCO[C@@H](C)c1ccc(C(=O)CN)cc1 72219861 PBCYQEIEVFMQPZ-VIFPVBQESA-N 207.273 1.926 0 40 BDAB CCCNC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 32674209 VZOLXQSASHOFEL-CQSZACIVSA-N 247.294 1.684 0 40 BDAB CC1CCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)CC1 34926433 LGBUOOLBRZNYSG-VHSXEESVSA-N 239.315 1.602 0 40 BDAB CCCSc1nc(Cl)c2n[nH]nc2n1 38313463 YDWQJACVMWFKSN-UHFFFAOYSA-N 229.696 1.903 0 40 BDAB CCS[C@@H]1CC[C@H](N(C)CCC(=O)NC)C1 76068623 PEXDFCMYLLTSLE-WDEREUQCSA-N 244.404 1.729 0 40 BDAB COCCOC(=O)c1c(C)[nH]c(C(=O)O)c1C 32627864 MQOBJHKKDPTKHC-UHFFFAOYSA-N 241.243 1.133 0 40 BDAB Cc1nnc2ccc(NCc3cccnc3)nn12 31819203 VQGGTHKUNLROIN-UHFFFAOYSA-N 240.270 1.440 0 40 BDAB c1ccc(OCCN2CCCNCC2)cc1 36946461 IBBSKZUJEYXODX-UHFFFAOYSA-N 220.316 1.361 0 40 BDAB Cc1cc(C2CCN(CC(N)=O)CC2)ccn1 72366580 NRFODTRMXBWLLF-UHFFFAOYSA-N 233.315 1.055 0 40 BDAB CN(Cc1ccccc1)[C@@H]1CCN(CCO)C1 79414079 HIJOQLFZFMQBGJ-CQSZACIVSA-N 234.343 1.185 0 40 BDAB C[C@H]1CN(C(=O)[C@@H]2CC=CCC2)C[C@@H](C)O1 32843939 CNZISIKTLHAHBJ-GRYCIOLGSA-N 223.316 1.979 0 40 BDAB CC(=O)N1CCC(Cc2nccn2C)CC1 72381524 YEMAGPHALYMGPI-UHFFFAOYSA-N 221.304 1.221 0 40 BDAB COC(=O)[C@@H]1CCc2c1c1cc(N)ccc1n2C 217910835 ASWVJPIDTXVGCD-SECBINFHSA-N 244.294 1.963 0 40 BDAB Cc1ccc(CC(=O)N2CCC[C@H](N)C2)cc1 41028155 FHWGIQIDINIGJI-ZDUSSCGKSA-N 232.327 1.487 0 40 BDAB CCCC(=O)N1CCC[C@H]1c1ccnc(N)n1 72350744 GMWSGHKBVKDOPS-JTQLQIEISA-N 234.303 1.522 0 40 BDAB CCN[C@@H]1Cc2cc3nc(N)sc3cc2C1 43207082 GTXFOEHPKNATLV-SECBINFHSA-N 233.340 1.955 0 40 BDAB CC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 41172147 HUEBTMPZBSOCPP-GFCCVEGCSA-N 223.247 1.746 0 40 BDAB COCCN(CC=C(C)C)C(C)(C)CO 85852363 GVEAZEPOXBAWET-UHFFFAOYSA-N 215.337 1.672 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2c1nccs1 82598013 HRWRCRFKHYTQTJ-JVHMLUBASA-N 210.302 1.635 0 40 BDAB Nc1cccc(-c2cc(C(=O)O)[nH]n2)c1 83185726 NSSABQHXORRXMC-UHFFFAOYSA-N 203.201 1.357 0 40 BDAB COc1ccc(OC)c(-n2cccc2CO)c1 223739873 ROOYNNLIAVUVQR-UHFFFAOYSA-N 233.267 1.987 0 40 BDAB Nc1cccc(-c2nc(Cn3cccn3)n[nH]2)c1 40176257 WBEYIVWPGQUTLX-UHFFFAOYSA-N 240.270 1.299 0 40 BDAB CCN1CCNC(=O)[C@@H]1c1ccccc1 90459619 JYFJCYPPWYOCEC-NSHDSACASA-N 204.273 1.179 0 40 BDAB CC[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)CC 96519528 CZWLKIORRSCDLE-NWDGAFQWSA-N 242.340 1.933 0 40 BDAB Cc1cc(COC(=O)c2cscn2)nc(C)n1 96502724 FIJDEKFOZXKCAX-UHFFFAOYSA-N 249.295 1.907 0 40 BDAB COC(=O)N1CCC(Nc2ncccn2)CC1 48983044 MGERLPXNXFYUMJ-UHFFFAOYSA-N 236.275 1.119 0 40 BDAB COC(=O)c1cc(Br)cc(CN)c1 95764607 DCLKDXVXFGKJIA-UHFFFAOYSA-N 244.088 1.694 0 40 BDAB CN1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1 96209221 YMGJLGHMHCISLV-DGCLKSJQSA-N 248.330 1.142 0 40 BDAB Cn1cc2c(n1)[C@@H](CNCc1ccco1)OCC2 96059671 CWAIKJRQGZGHMI-GFCCVEGCSA-N 247.298 1.417 0 40 BDAB CCn1nccc1CN1CCCC[C@@H]1CN 96523612 PPVWMWDODPODLH-LLVKDONJSA-N 222.336 1.216 0 40 BDAB O=C1N(c2ccccc2)[C@@H](C2CC2)NC12CC2 335222177 XLSZKPYHKDNZLU-LBPRGKRZSA-N 228.295 1.892 0 40 BDAB CCOC(=O)C1(CNC(=O)OC(C)(C)C)CC1 39953852 XKYUYACGMLEKCC-UHFFFAOYSA-N 243.303 1.854 0 40 BDAB COC(=O)/C=C(/N)Cc1ccc(Cl)cc1 100282120 AYXRCSAWHYJMFO-JXMROGBWSA-N 225.675 1.898 0 40 BDAB O=C(O)C1CN(c2nc3cccnc3s2)C1 396172922 RXWZPFUPNGSMNP-UHFFFAOYSA-N 235.268 1.212 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)C(C)C)C2 585093709 YVYSUNLCDXEBBN-SNVBAGLBSA-N 227.304 1.049 0 40 BDAB O=C(O)C1(C(=O)Nc2cccc(F)c2)CC1 50290383 LPWTYNCDRVZJMN-UHFFFAOYSA-N 223.203 1.629 0 40 BDAB in-vitro O=C(NC1CCCCC1)NC1(CO)CCCC1 53072062 SDTUAKKCBDVXKQ-UHFFFAOYSA-N 240.347 1.923 0 40 BDAB CN1CCN(c2ccc(N)cc2F)C1=O 71483176 JJGWCVJNFRWASN-UHFFFAOYSA-N 209.224 1.280 0 40 BDAB O=C(c1cccs1)N1CCc2ncncc2C1 96122705 SCNAYOMDLKHNFN-UHFFFAOYSA-N 245.307 1.737 0 40 BDAB CC(C)C[C@H](CN)CC(=O)OC(C)C 83862702 CJCOJSZDSHUKME-JTQLQIEISA-N 201.310 1.949 0 40 BDAB O=C(O[C@@H]1CC[C@@H]2CO[C@@H]1O2)c1ccccc1 100020537 KOPDAWYQWUDPQJ-NQBHXWOUSA-N 234.251 1.747 0 40 BDAB OCc1cc(C(F)(F)F)nn1CC(F)F 1548918948 VGAYMXFCUNMTBA-UHFFFAOYSA-N 230.136 1.659 0 40 BDAB CC[C@H](C)Nc1ccc(C(N)=O)cc1N 35330637 OWDZHFICQFDORE-ZETCQYMHSA-N 207.277 1.578 0 40 BDAB C[C@@]1(C(=O)C2=NNC[C@@H]2c2ccc(F)cc2)CO1 5296926 HQMBPIIEHREQTQ-MFKMUULPSA-N 248.257 1.227 0 40 BDAB C[C@@H](Sc1nnc(S)s1)C(=O)O 15440423 ZFPMEDPHSLEAQZ-UWTATZPHSA-N 222.316 1.392 0 40 BDAB Cc1cc(=O)[nH]c2nc(N3CCCC3)sc12 16266720 HPYIDFQRTRBOGX-UHFFFAOYSA-N 235.312 1.893 0 40 BDAB Cc1nc([C@@H]2CCCCN2)nc2c1CC(=O)N2C 19695375 VJJYBJLSNBYKPT-JTQLQIEISA-N 246.314 1.119 0 40 BDAB Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCCO1 156482684 LQWPXVRYIHJYCM-MRVPVSSYSA-N 237.303 1.684 0 40 BDAB O=C(Nc1cn[nH]c1)[C@H]1COc2ccccc2C1 35237781 RUOMKMWJQLKKPK-SNVBAGLBSA-N 243.266 1.600 0 40 BDAB CCn1cc(Cn2cnc3c2CCCC3)nn1 899868968 MBNWOVLRGAUPCF-UHFFFAOYSA-N 231.303 1.422 0 40 BDAB O=C1CCCc2n[nH]c(-c3ccncc3)c21 4036604 XSBOZJCNYCLQIY-UHFFFAOYSA-N 213.240 1.991 0 40 BDAB COc1ccccc1N1CCN(C(C)=O)CC1 5260724 ZKKQCNJWCNXKGN-UHFFFAOYSA-N 234.299 1.364 0 40 BDAB COCCNC(=O)NCc1ccsc1 38586622 AFMVVDPLBVRRGN-UHFFFAOYSA-N 214.290 1.194 0 40 BDAB CCOc1cccc2cc(C(N)=S)c(=O)oc12 496000 UUKCZXPNSUAVQR-UHFFFAOYSA-N 249.291 1.826 0 40 BDAB CSCC(=O)NCc1ccccc1F 40457627 FKYVPUMNHSPVNX-UHFFFAOYSA-N 213.277 1.805 0 40 BDAB Cc1cccc(-n2ncc(C(=O)O)n2)c1 20246488 CZBUFPQZUPLZHK-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro Cc1nc(CCNC(=O)c2cc[nH]n2)cs1 40513712 KDVGZQWRDQHIEN-UHFFFAOYSA-N 236.300 1.147 0 40 BDAB CN(C)C(=O)Nc1ccc(CC(=O)O)cc1 40558828 TVEGFBPKQSUDFG-UHFFFAOYSA-N 222.244 1.407 0 40 BDAB Cc1ccc(C(=O)Nc2nonc2C)cc1 58439 FJSUNWRUZSCHRW-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB O=C(O)[C@H]1NCCc2c1[nH]c1ccc(F)cc21 28948058 VCTDIQKAMVWQFS-NSHDSACASA-N 234.230 1.578 0 40 BDAB Nc1nnc(-c2cc3ccccc3oc2=O)s1 273960 IQIZHKBAWQQCFS-UHFFFAOYSA-N 245.263 1.894 0 40 BDAB O=C1C=C2CCN(C(=O)c3ccccc3)C[C@H]2O1 1560018 GNESFWPYGKYBTI-GFCCVEGCSA-N 243.262 1.384 0 40 BDAB CCCCOC(=O)[C@@H](C)OC(=O)NCC 1600123 XIXFLVNRBCNNGR-MRVPVSSYSA-N 217.265 1.464 0 40 BDAB CC[C@@H](COC[C@@H](CC)C(=O)O)C(=O)O 1627262 UEVNEMDQBCJAOQ-OCAPTIKFSA-N 218.249 1.225 0 40 BDAB CN(C)[C@]12CCCCC[C@@H]1S(=O)(=O)C2 1869768 ZUVUSIRWYKLPBE-UWVGGRQHSA-N 217.334 1.048 0 40 BDAB O=C(NC1CC1)[C@H]1CC(=O)N(C2CCCC2)C1 219834 APWPWBTXQTVGRV-VIFPVBQESA-N 236.315 1.056 0 40 BDAB CCc1nnc2ccc(NCc3ccco3)nn12 20731681 HMRLBBNJSWSCMX-UHFFFAOYSA-N 243.270 1.892 0 40 BDAB CCOC(=O)[C@H](C)[C@H](O)[C@@H]1CCOC(C)(C)C1 4062110 FZFOOMUZELIHDR-MXWKQRLJSA-N 244.331 1.752 0 40 BDAB biogenic CC(C)CNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 380998 MQZLINDXEIXGOM-RCWTZXSCSA-N 237.299 1.282 0 40 BDAB S=c1[nH]ncn1NCc1ccsc1 7602236 UQPPIYICBSGOOF-UHFFFAOYSA-N 212.303 1.746 0 40 BDAB NCC(=O)Nc1ccc(F)c(Cl)c1 11956879 TWDOHOJFBGURCQ-UHFFFAOYSA-N 202.616 1.376 0 40 BDAB CC(C)C(=O)Oc1cccc(-n2cnnn2)c1 21798504 JRNGNQUDKNMQCF-UHFFFAOYSA-N 232.243 1.224 0 40 BDAB COc1ccccc1CNC[C@H]1CCCO1 576464 UTJJRYCDUQTLRM-GFCCVEGCSA-N 221.300 1.964 0 40 BDAB in-vitro COC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100261169 JYUDOMSPXHSDIA-GHMZBOCLSA-N 212.245 1.281 0 40 BDAB O=C(NC[C@H]1CCCO1)Nc1nccs1 42652148 VVGDLVHBYNCQPR-SSDOTTSWSA-N 227.289 1.444 0 40 BDAB COC(=O)C[C@H]1c2ccccc2CCN1C 23623081 WGGDSYREZHBGJJ-LBPRGKRZSA-N 219.284 1.779 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1 62622700 UUSQWCBNKSIHEC-LLVKDONJSA-N 247.342 1.187 0 40 BDAB Cc1cnc(C(=O)Nc2[nH]nc(C)c2C)cn1 48355218 LFXUILVUCMPJBR-UHFFFAOYSA-N 231.259 1.377 0 40 BDAB COC(=O)CC(=O)CCc1ccccc1 62720968 SQVSJIIOQBUFOS-UHFFFAOYSA-N 206.241 1.751 0 40 BDAB COc1ccccc1CN1CCC[C@H](C(=O)O)C1 3749277 GXEMITCPKBFCCV-LBPRGKRZSA-N 249.310 1.992 0 40 BDAB N=C(N)NC[C@H]1CCCCN1Cc1ccccc1 69709899 FHLGXFQFRDZHKY-CYBMUJFWSA-N 246.358 1.524 0 40 BDAB CCCCN(CCO)CC(=O)NC1CCCC1 49800213 KDGGBRAAXFWCBH-UHFFFAOYSA-N 242.363 1.140 0 40 BDAB CN(C)[C@@H](CNC(=O)c1ccco1)c1ccco1 8990713 FRVHAQLMYDXMJH-JTQLQIEISA-N 248.282 1.905 0 40 BDAB CNC(=O)NC(=O)CNc1ccc(F)cc1C 14020143 HKUVEZQJZYSPSJ-UHFFFAOYSA-N 239.250 1.002 0 40 BDAB O=C(Nc1nnn[nH]1)c1ccc(Cl)cc1 6415060 NJFRQAOCSQJMBL-UHFFFAOYSA-N 223.623 1.105 0 40 BDAB NCc1ccnn1Cc1ccccc1F 70631055 NQIBKJSFBSQTGD-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB COC(=O)COc1ccc(N)c2ccccc12 75496536 GTWCPDPLKYLNER-UHFFFAOYSA-N 231.251 1.974 0 40 BDAB in-vitro CN1C(=O)C[C@H](N)[C@@H]1c1ccc(Cl)cc1 62208828 CXQPTCSGBZTHHU-ONGXEEELSA-N 224.691 1.571 0 40 BDAB CSCC[C@@H](CO)N[C@@H]1CCCSC1 97084638 ZGOUXWWBODZQFY-VHSXEESVSA-N 235.418 1.586 0 40 BDAB Cc1cccc(NC(=O)N2CCC[C@H](CO)C2)n1 97109186 JXKDMIDXKLBQSL-NSHDSACASA-N 249.314 1.626 0 40 BDAB CC(C)(NC(=O)c1ccc[nH]1)C(C)(C)C(=O)O 87622632 POFUYGNDGWJFDI-UHFFFAOYSA-N 238.287 1.634 0 40 BDAB c1cc(SCCn2cncn2)ccn1 95430768 QQBIMOQWGHRVCL-UHFFFAOYSA-N 206.274 1.465 0 40 BDAB CC(=O)NC[C@H]1CCCN(Cc2cccn2C)C1 95430363 BTZUAVOEPOVVHL-CYBMUJFWSA-N 249.358 1.373 0 40 BDAB CCOC(=O)CN(CC)c1ncc(F)cn1 95975480 CMFWSOJLJKJWFP-UHFFFAOYSA-N 227.239 1.005 0 40 BDAB Cc1ccnn1CC(=O)Nc1ccncc1 28576457 RATJWGSHLAORAB-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB COc1cc2c(cc1OC)[C@@H](C(=O)O)CC2=O 33851947 HKEZILUHOKDPOY-QMMMGPOBSA-N 236.223 1.458 0 40 BDAB c1ccc2c(N3CCOCC3)cnnc2c1 41123492 CLTAPFLVWHZEAM-UHFFFAOYSA-N 215.256 1.466 0 40 BDAB Cc1nc(Cn2ccc(=O)c3sccc32)no1 78987042 YTOGIJWZQZBXKM-UHFFFAOYSA-N 247.279 1.803 0 40 BDAB Cc1cnc(N2CCC(N)CC2)nc1Cl 72203810 MJUROQJLVNMNNV-UHFFFAOYSA-N 226.711 1.366 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)NC1CCCC1)C(=O)O 6358483 KKOORKMAXSGAOU-WCBMZHEXSA-N 242.319 1.728 0 40 BDAB biogenic NC(=O)c1ccc([C@H]2CCCNC2)cc1 75905094 GIOVQVWPAAHLPH-NSHDSACASA-N 204.273 1.253 0 40 BDAB Cc1csc([C@H]2CCCN2CC(N)=O)n1 72361158 MZRNYJKUNDXVEC-MRVPVSSYSA-N 225.317 1.074 0 40 BDAB C=C=C(CC)[C@H](C(=O)OC)N(CC)CC 73352451 RMRHIPATFGYXCI-LLVKDONJSA-N 211.305 1.991 0 40 BDAB O=C(O)c1ccc(Cc2ccccn2)[nH]1 74211094 YOLCSYHZDOHQKL-UHFFFAOYSA-N 202.213 1.699 0 40 BDAB O=S(=O)(NCc1c(F)cccc1F)C1CC1 38489982 NZTWHZQPUGVLOP-UHFFFAOYSA-N 247.266 1.547 0 40 BDAB CN1CCC[C@@H]1c1nccnc1-n1ccnc1 72382195 JAOVEODSSMCAFP-SNVBAGLBSA-N 229.287 1.429 0 40 BDAB CCN1CC[C@@H](N(C)c2ncccn2)[C@H](C)C1 78332766 BGNHZYLVDSQUNJ-VXGBXAGGSA-N 234.347 1.643 0 40 BDAB Cc1cnc(N2CC[C@H](O)C2)nc1Cl 72202873 UWFRFGDRORKGRX-ZETCQYMHSA-N 213.668 1.009 0 40 BDAB COC(=O)[C@@H](NCC1=CCCOC1)C(C)(C)C 136873366 GYHONHHYSGABKG-LLVKDONJSA-N 241.331 1.510 0 40 BDAB O=C(O)c1conc1[C@@H](O)c1ccc(F)cc1 504029135 PSQZAXCEYXOLNZ-JTQLQIEISA-N 237.186 1.594 0 40 BDAB COC(=O)c1c(C=O)c2sccc2n1C 225790479 OKDPIUILLLFOSN-UHFFFAOYSA-N 223.253 1.839 0 40 BDAB O=C(O)c1cccc(Cl)c1-n1cnnc1 40538057 JMKQXFPRKZOPTA-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB COc1cccc(-c2noc(CC(C)=O)n2)c1 45918716 XJGAZWBGQJIKHZ-UHFFFAOYSA-N 232.239 1.877 0 40 BDAB Nc1ccc(NC2CC2)c(C(=O)NC2CC2)c1 225455986 VCQVSXMRUVIOJG-UHFFFAOYSA-N 231.299 1.735 0 40 BDAB Cc1nnc(NC(=O)CC2CCCC2)n1C 195560196 FUIGQVGXFASTHW-UHFFFAOYSA-N 222.292 1.642 0 40 BDAB Cc1ccccc1CN1CCNC[C@@H]1C 41213199 PYMOQJAVNRHYNW-LBPRGKRZSA-N 204.317 1.789 0 40 BDAB COc1c(C)cc(C(=O)NCC(=O)O)cc1C 192849148 ALYNLYJGUKTZAY-UHFFFAOYSA-N 237.255 1.126 0 40 BDAB N[C@H](C(=O)O)c1c(Cl)cncc1Cl 199809725 ZDVUWQDTNWSYFY-LURJTMIESA-N 221.043 1.473 0 40 BDAB CCN(CC[C@H]1CCOC1)CC(=N)O 331079261 YARRYMTWQGOVSZ-VIFPVBQESA-N 200.282 1.270 0 40 BDAB CN1[C@H]2CC[C@@H]1CC(n1cc(N)cn1)C2 96530078 OUIKAOYFYCUBTM-ZACCUICWSA-N 206.293 1.263 0 40 BDAB O=C1NN=C(c2ccc(Cl)cc2)[C@@H]2C[C@@H]12 143568569 MVQNMRFXLFMIFS-RKDXNWHRSA-N 220.659 1.810 0 40 BDAB O=C1COc2cc(N[C@@H]3CCOC3)ccc2N1 97375327 KZJGCVABVIFCBA-SECBINFHSA-N 234.255 1.218 0 40 BDAB CCn1ncnc1CNC(=O)[C@@H]1CC=CCC1 331092595 XNINQQNGHPPDOT-SNVBAGLBSA-N 234.303 1.271 0 40 BDAB CCOC(=O)N(C)c1ccc(Cl)nc1N 231546448 BQNBGRDPHWYUBS-UHFFFAOYSA-N 229.667 1.910 0 40 BDAB Cc1nc(CO)ccc1Br 90413207 JUUUESPVQDOIBC-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB C[C@@H](N)c1ccc(-c2ccccn2)nc1O 253536009 BYPGXMQCYDGFMX-MRVPVSSYSA-N 215.256 1.869 0 40 BDAB O=C(O)c1cnnc(NC2CCCC2)c1 257197885 MGPGZZZNUWFMHD-UHFFFAOYSA-N 207.233 1.529 0 40 BDAB CCn1ccc(CNCc2c(C)cnn2CC)n1 256051451 JFTSONQMWVLZDW-UHFFFAOYSA-N 247.346 1.718 0 40 BDAB COCC1(C(=O)Nc2ccncc2F)CCC1 284113482 GVALCZVUDCOVAV-UHFFFAOYSA-N 238.262 1.976 0 40 BDAB Cc1ccc(CN2C[C@@H](C(=O)O)CC2=O)o1 53035361 UAXFVPNLKXNIHZ-QMMMGPOBSA-N 223.228 1.021 0 40 BDAB CNC(=O)[C@H](NC(=O)NC(C)C)c1ccccc1 58168153 SZIMDPKEYGFTNM-LLVKDONJSA-N 249.314 1.181 0 40 BDAB CC(=O)N1CC[C@]2(CC(=O)c3ccccc3O2)C1 96367134 VAMFJFYJHALQTE-AWEZNQCLSA-N 245.278 1.643 0 40 BDAB CCc1nsc(NC[C@H]2CCC[C@@H]2O)n1 84234136 OKICPNUSJHTPID-SFYZADRCSA-N 227.333 1.673 0 40 BDAB CNCC1(F)CCN(C(=O)OC(C)(C)C)CC1 606301450 VAXTWLUDBUSXIE-UHFFFAOYSA-N 246.326 1.945 0 40 BDAB CN(C)[C@H]1CC[C@H](N(CCO)C2CC2)CC1 242649216 RWMPQWMWNWVMTC-HAQNSBGRSA-N 226.364 1.316 0 40 BDAB CC(C)CCNCCC1CS(=O)(=O)C1 379587522 SJKSFZSJXFLVRN-UHFFFAOYSA-N 219.350 1.057 0 40 BDAB O=C(c1cccnc1)N1CCC[C@@H]1c1cc[nH]n1 19695488 QCBJWQDELQZMSP-GFCCVEGCSA-N 242.282 1.782 0 40 BDAB C[C@@](O)(CNC(=O)C1CC1)Cc1ccco1 206611051 FEOWTVHGMLZUNY-LBPRGKRZSA-N 223.272 1.099 0 40 BDAB OC1(CN2CC[C@@H](c3ccn[nH]3)C2)CCCCC1 205689650 GBJQDNYBYWBUBT-GFCCVEGCSA-N 249.358 1.894 0 40 BDAB COc1cccc([C@@H]2CCCN2CCC(N)=O)c1 9903209 NQOSMWZZOJIQPW-ZDUSSCGKSA-N 248.326 1.708 0 40 BDAB NC(=O)[C@H](N)c1ccc2ccccc2c1 37460185 FEMRCMIBYDSIIU-LLVKDONJSA-N 200.241 1.325 0 40 BDAB O=C(c1cccc2cn[nH]c12)N1CCCC1 25516680 YBWMSDXQSZFVHI-UHFFFAOYSA-N 215.256 1.799 0 40 BDAB Cc1cc(CN2C[C@@H]3CCC[C@@]3(CO)C2)on1 1888843992 KTAXOSMXAMKFGK-AAEUAGOBSA-N 236.315 1.577 0 40 BDAB C[C@@H]1CN(C(=O)COc2ccccc2)C[C@@H](C)O1 30931 NNMUVIPGHLMIHT-VXGBXAGGSA-N 249.310 1.701 0 40 BDAB COc1ccccc1[C@@H](O)CNc1ncccn1 40520252 ZVARSBPJZFKNII-NSHDSACASA-N 245.282 1.631 0 40 BDAB CC(=O)c1c2c(c(C)[nH]c1=O)CCCC2 3683175 KIWUCADIJWUJNL-UHFFFAOYSA-N 205.257 1.765 0 40 BDAB O=c1ccc2n[nH]nc2n1Cc1ccccc1 3852551 WLEUBSHCXUCUKN-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB O[C@@H](C[n+]1ccccc1)c1ccc2c(c1)OCO2 6567683 YWYAEKYWZIELQR-LBPRGKRZSA-N 244.270 1.436 0 40 BDAB Cc1n[nH]c(SCc2nnc(C)o2)n1 7604740 KIZLKYBJQUDUHV-UHFFFAOYSA-N 211.250 1.097 0 40 BDAB Cc1nc(CN2CCC[C@H](N)C2)cs1 41027892 LSAHPUXLIQRRSV-VIFPVBQESA-N 211.334 1.375 0 40 BDAB COC(=O)[C@@H](O)c1cccc(Br)c1 50974465 CYNXNJIDHSYRQP-QMMMGPOBSA-N 245.072 1.656 0 40 BDAB CCc1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1 102615988 DNBXBTQVCZMHGC-NSHDSACASA-N 232.283 1.418 0 40 BDAB N[C@@H]1CCCc2nc(-c3cccnc3)ncc21 50094077 CWUPPLXXGRJCBZ-LLVKDONJSA-N 226.283 1.875 0 40 BDAB O=C(O)[C@@H]1CCN[C@H]1c1cccc(F)c1 22204784 HPBUBAAAXXGWMT-ZJUUUORDSA-N 209.220 1.561 0 40 BDAB COc1ccc(Cn2[nH]ccc2=N)cc1 104635997 PRCSOGXKXDJKOF-UHFFFAOYSA-N 203.245 1.353 0 40 BDAB O=C(CCn1cc(Cl)cn1)Nc1ccon1 27969071 BCGWFHVTAFXEDV-UHFFFAOYSA-N 240.650 1.553 0 40 BDAB OCCCSc1nnnn1C1CCCC1 35115303 UDSGCEYBUQQEHJ-UHFFFAOYSA-N 228.321 1.263 0 40 BDAB O=C1NCCCC[C@@]1(O)c1ccccc1 26276246 OCIAAOQWPUUHNB-GFCCVEGCSA-N 205.257 1.174 0 40 BDAB in-vitro Cc1cc(C(=O)N2CCN(C)CC2)c(C)o1 16579963 YZZSBTNXRTUOEL-UHFFFAOYSA-N 222.288 1.284 0 40 BDAB Cn1ccnc1Sc1ncc(F)cn1 301796468 UKNIFCAATUWPTA-UHFFFAOYSA-N 210.237 1.500 0 40 BDAB O=C1NCCCC[C@@H]1Nc1ccc(F)cc1 12920536 IZQRPOIPQSOFBX-NSHDSACASA-N 222.263 1.906 0 40 BDAB CC(C)[C@H](N)c1nc(C(=O)O)cs1 38435013 HYAAAPBBTUCXNL-LURJTMIESA-N 200.263 1.497 0 40 BDAB C[C@@H](CN)Cn1cc(C(F)(F)F)cn1 70018515 IUSZBSGUGNBXLM-LURJTMIESA-N 207.199 1.497 0 40 BDAB Cc1onc(C(=O)O)c1Cn1ccnc1C 16943893 CFTZBFPJWBSJKY-UHFFFAOYSA-N 221.216 1.234 0 40 BDAB COc1nc(N2CCCCC2)sc1C=O 14000126 KRQQTULNLBSOFU-UHFFFAOYSA-N 226.301 1.955 0 40 BDAB in-vitro N[C@@]1(C(=O)O)C[C@H]1c1ccc(Cl)cc1 62712957 KQTBOFSBIPCKRX-WPRPVWTQSA-N 211.648 1.609 0 40 BDAB CN1CCC(CNCc2ccncc2)CC1 14628702 SANIFFZOCWUKQF-UHFFFAOYSA-N 219.332 1.513 0 40 BDAB in-vitro CCNS(=O)(=O)c1cccc(Cl)c1 6848432 JTXDJYPMPDGFPV-UHFFFAOYSA-N 219.693 1.638 0 40 BDAB CCNC(=O)CSc1nnc(NCC)s1 9723111 VPACFLFWKQQBJS-UHFFFAOYSA-N 246.361 1.198 0 40 BDAB CC(C)(C)C[C@H](CO)NC(=O)c1ccon1 92524215 BPYLOZFGKKTKAF-MRVPVSSYSA-N 226.276 1.202 0 40 BDAB Cc1ccc(C(=O)N(C)[C@@H]2CCNC2)c(C)n1 71310028 MSDAJSYWOZHJBT-LLVKDONJSA-N 233.315 1.132 0 40 BDAB CC[C@H](C)N(C)C(=O)Nc1cc(OC)ncn1 96008668 KICOKMKLLGWLGS-QMMMGPOBSA-N 238.291 1.747 0 40 BDAB c1cnn(CCN2CCC[C@H]2Cn2cccn2)c1 71875726 LOBKHVCKSNJPHG-ZDUSSCGKSA-N 245.330 1.244 0 40 BDAB Cc1cnc(NC(=O)N[C@@H](CO)CC(C)C)o1 72309695 OAZYTPFDBQNODN-SECBINFHSA-N 241.291 1.512 0 40 BDAB CC[C@@H](CO)N(CC(=O)NC)c1ccccc1 84733754 ITCASXQHAUSBHW-NSHDSACASA-N 236.315 1.010 0 40 BDAB Cc1cnc(COc2ccccc2CC(N)=O)o1 95442508 BHCHWTVDSADOJZ-UHFFFAOYSA-N 246.266 1.590 0 40 BDAB CC(C)COCCN[C@H]1CCN(C2CC2)C1 95421091 VQLMPGCPYJDUGT-LBPRGKRZSA-N 226.364 1.485 0 40 BDAB CC(C)(C)c1nnc(CSCC(=O)O)o1 37429429 FASJXBHVPCNBPO-UHFFFAOYSA-N 230.289 1.685 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1 36040062 WRDLRBISLUXLKZ-RKDXNWHRSA-N 241.287 1.931 0 40 BDAB Cc1ccccc1CN(C(=O)CN)C(C)C 32013716 VUSJTXJMIPKOJF-UHFFFAOYSA-N 220.316 1.691 0 40 BDAB O=C(O)c1cc(=O)c2cc(O)ccc2o1 34499874 UUJLPOSAJLERCK-UHFFFAOYSA-N 206.153 1.197 0 40 BDAB O=S(=O)(c1ccnc(F)c1)C1CC1 1525640629 VFJJZRQMAUBGTN-UHFFFAOYSA-N 201.222 1.157 0 40 BDAB CCN1C(=O)C(F)(F)c2cc(N)ccc21 34455571 GUSGRNCCRWWBFS-UHFFFAOYSA-N 212.199 1.727 0 40 BDAB CC(C)(C)c1ncnc(NN)c1Br 71256292 CMBJTROISPRCLI-UHFFFAOYSA-N 245.124 1.822 0 40 BDAB Fc1cccc2onc(N3CCNCC3)c12 72208996 VFUKITQQBWVZHM-UHFFFAOYSA-N 221.235 1.377 0 40 BDAB COC[C@](C)(O)CNC(=O)c1cc(C)oc1C 70643794 RYSUUUNHPGVHPX-GFCCVEGCSA-N 241.287 1.024 0 40 BDAB NC(=S)N[C@H]1CCCc2ccccc21 36878511 RKUOACMNTVFMAB-JTQLQIEISA-N 206.314 1.897 0 40 BDAB CN(Cc1ccc(O)cc1)C(=O)c1ccnn1C 38092230 IMZMCLTVCAAFJG-UHFFFAOYSA-N 245.282 1.398 0 40 BDAB CN(C[C@H]1CCCCN1CC(=O)O)C1CC1 79419795 WMIIFSDJBAAZAW-LLVKDONJSA-N 226.320 1.020 0 40 BDAB C[C@@H](NCc1ccc2c(c1)OCCO2)C(=O)O 49355097 ANNBHWYFUDCUIF-MRVPVSSYSA-N 237.255 1.021 0 40 BDAB CCN1CCc2c(sc(N)c2C(C)=O)C1 83744556 GSGDBVQFTCHXOS-UHFFFAOYSA-N 224.329 1.911 0 40 BDAB CNC(=S)Nc1ccc(Cl)c(C)n1 223863069 SOEZXDSVQJFSTD-UHFFFAOYSA-N 215.709 1.960 0 40 BDAB C[C@H]1CCc2c(sc3[nH]c(=O)[nH]c(=O)c23)C1 41583478 IJSWXBUYBDCMED-YFKPBYRVSA-N 236.296 1.403 0 40 BDAB COCCNC(=O)c1cn(C)c2ccccc12 12545396 MSTMHRYBGGSKGE-UHFFFAOYSA-N 232.283 1.555 0 40 BDAB O=C(O)[C@H]1C(=O)NC[C@@H]1c1cccc(Cl)c1 83134255 XBZZWEMMKZOUDC-RKDXNWHRSA-N 239.658 1.254 0 40 BDAB CN1C[C@@H]2[C@H](CCN2Cc2ccccc2)C1 139185284 BHOQHYOAFUMULA-ZIAGYGMSSA-N 216.328 1.823 0 40 BDAB CCc1nc2ccc(C(=O)O)cc2n1C 42784258 WJZGJEZBXGXYLL-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB CCc1c(-c2ccc(O)cc2)n[nH]c1N 228946950 LZHXVTFWJUIZIZ-UHFFFAOYSA-N 203.245 1.927 0 40 BDAB O=C([C@@H]1CCCS1)N1CCc2[nH]ncc2C1 84338785 YKSMCBPXZOLRSI-JTQLQIEISA-N 237.328 1.190 0 40 BDAB Brc1nnc2ccccc2n1 82374707 MUQCLSWXWQFVTB-UHFFFAOYSA-N 210.034 1.787 0 40 BDAB CCOC(=O)c1nc(CC)[nH]c1C(=O)OCC 147757283 OKGQPGIPGDEGHP-UHFFFAOYSA-N 240.259 1.326 0 40 BDAB CN(C)C1CCN(c2cccnc2C=O)CC1 95081154 LLJULDRRYLXOBZ-UHFFFAOYSA-N 233.315 1.425 0 40 BDAB CCOCC(=O)NC[C@]1(C)CCCC[C@@H]1O 96450818 VRXZKJVXSQKLNW-JQWIXIFHSA-N 229.320 1.080 0 40 BDAB O=C(Cc1cccnc1)Nc1ccncc1F 95979521 KHIIHSVLINPONR-UHFFFAOYSA-N 231.230 1.797 0 40 BDAB CCN(CC)C(=O)[C@H]1CCCCN1C[C@@H]1CO1 95097821 SESQQHGOEZIHFX-VXGBXAGGSA-N 240.347 1.108 0 40 BDAB NC(=O)c1cn(-c2ccccc2Cl)cn1 95094103 FXVQWGOECXEEOO-UHFFFAOYSA-N 221.647 1.625 0 40 BDAB O=C1NCCNc2ccc(Br)cc21 95635483 RCJMLFAPJRPGIA-UHFFFAOYSA-N 241.088 1.604 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(C)o1 242548242 LEWINZHAPWFTQH-ZJUUUORDSA-N 223.272 1.406 0 40 BDAB Cc1n[nH]cc1-c1cncc([C@H]2CCCNC2)n1 257203175 AOYLJBPZVAGRGT-JTQLQIEISA-N 243.314 1.642 0 40 BDAB CC(C)(C)OC(=O)N1CC(CN)(CF)C1 258270126 ILYAQLJWSNNHMR-UHFFFAOYSA-N 218.272 1.152 0 40 BDAB c1cnc(N2CCC[C@@H](c3cnco3)C2)cn1 257319042 VQKRAZMNFRGTPL-SNVBAGLBSA-N 230.271 1.849 0 40 BDAB Nc1nc2ncnc(O)c2cc1Br 253536548 VPGGXOJQLCHYAW-UHFFFAOYSA-N 241.048 1.075 0 40 BDAB COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@]1(C)C(=O)OC 100716202 YVVIKPJBPDEBTR-APOZVJGGSA-N 226.272 1.385 0 40 BDAB CC(C)Nc1nc(O)nc(NC(C)C)n1 13542452 RUOTUMSRCIMLJK-UHFFFAOYSA-N 211.269 1.218 0 40 BDAB C=CCN[C@H]1CCc2nc(N)sc2C1 34120937 GEVZSYFBSYSSJH-ZETCQYMHSA-N 209.318 1.358 0 40 BDAB O[C@H](CN1CCSCC1)c1ccccc1 37505916 OINMYHNQBLNWDQ-GFCCVEGCSA-N 223.341 1.769 0 40 BDAB COC(=O)CN(C(=O)C1CCC1)C(C)C 47951348 DNWQOTKCQJCNPW-UHFFFAOYSA-N 213.277 1.197 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1O)c1ccc(F)cc1F 16385270 GOCUATITLWHLSV-MNOVXSKESA-N 241.237 1.608 0 40 BDAB O=C(O)c1nc2cc(Br)cnc2[nH]1 71257646 CKRCPGOGLKGUJZ-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB Cc1ccc([C@@H](C)NC[C@@]2(O)CCOC2)s1 90849289 FOGIEAXULJVSPO-PWSUYJOCSA-N 241.356 1.859 0 40 BDAB CN1CCN(C(=O)OC(C)(C)C)CC1(C)C 83502339 VCKJURRWALNUOP-UHFFFAOYSA-N 228.336 1.948 0 40 BDAB O=C(O)[C@@H]1NCCc2c1ccc(F)c2F 85017193 RMPDOHRUGBWSAK-SECBINFHSA-N 213.183 1.236 0 40 BDAB NCC(=O)c1cccc(OCC(F)F)c1 169800050 LSNLWUWGNKUYNK-UHFFFAOYSA-N 215.199 1.472 0 40 BDAB CCCC[C@@H](N)C(=O)N1CCO[C@H](CCC)C1 195554873 VCSCHZWKMCYFOK-VXGBXAGGSA-N 242.363 1.531 0 40 BDAB C[C@H](Nc1ccc2nccn2n1)[C@@H]1CCCO1 91427392 STMYSDOLCWMUSV-UWVGGRQHSA-N 232.287 1.709 0 40 BDAB CCc1ccc(CN2C[C@H]3C[C@]3(N)C2)cc1 104514399 RHCOBWPGWAVOJU-KGLIPLIRSA-N 216.328 1.782 0 40 BDAB CCC(=O)c1ccc(OS(=O)(=O)O)cc1 1762987 DDBFFWABKYIRKH-UHFFFAOYSA-N 230.241 1.461 0 40 BDAB CC(=O)N[C@@H](Cc1ccc(C)c(C)c1)C(=O)O 128331 GVNSHLZYIVHHJW-LBPRGKRZSA-N 235.283 1.435 0 40 BDAB COc1c(CC(=O)O)ccc(F)c1F 107370076 LQBDBXIFSVFDTF-UHFFFAOYSA-N 202.156 1.601 0 40 BDAB O=C1N[C@H]2[C@@H]1[C@@H]1c3ccccc3[C@H]2C12CC2 5217880 UTBAITNUYUXHLZ-YFKTTZPYSA-N 211.264 1.776 0 40 BDAB CCCNC(=O)c1cc2ccccc2c(=O)[nH]1 12918544 XGMYBLSUTIDWEF-UHFFFAOYSA-N 230.267 1.668 0 40 BDAB Oc1nc(-c2ccccc2)nc2[nH]cnc12 17025407 UPHXIPOCIVZKOV-UHFFFAOYSA-N 212.212 1.726 0 40 BDAB CC[C@H](C)NC(=O)COc1ccc(C=O)cc1 19990027 JXLYBLDVHQPLJE-JTQLQIEISA-N 235.283 1.793 0 40 BDAB OCc1ccnc(Cl)c1Br 209853660 URVLTYKZPWOLCS-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB CC(=O)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238854794 PKNQPQCDXARDCY-AEJSXWLSSA-N 225.288 1.831 0 40 BDAB CC(C)NCc1nc(-c2cccnc2)no1 37395635 UDDKONPRSPIWDA-UHFFFAOYSA-N 218.260 1.630 0 40 BDAB in-vitro Cc1ccc(CN2C[C@@H]3C[C@]3(N)C2)s1 96054688 ORINDZCBBJXHQO-ONGXEEELSA-N 208.330 1.590 0 40 BDAB CSCC[C@@H](O)CNC(=O)C1CCCCC1 1775967196 GIAVDMXZNDGIHF-LLVKDONJSA-N 245.388 1.797 0 40 BDAB Cn1nc(C2CC2)n(C2CCCC2)c1=O 585650612 CGVPNOHGQSXSMT-UHFFFAOYSA-N 207.277 1.574 0 40 BDAB CC(C)CNS(=O)(=O)c1ccc(F)cc1 29472 XVXBTVORNAFQBR-UHFFFAOYSA-N 231.292 1.760 0 40 BDAB O=C1C=CC(=O)N1c1cccc(F)c1F 40230870 MRURCHJKAAOYAQ-UHFFFAOYSA-N 209.151 1.394 0 40 BDAB COC(=O)c1coc([C@@H]2CCCCN2)n1 40449186 XUSDBNFPWYBHDT-ZETCQYMHSA-N 210.233 1.276 0 40 BDAB CCn1ccnc1S[C@H]1C[C@@H](C)OC1=O 40485705 NSDYLTXUJMNHDH-SFYZADRCSA-N 226.301 1.699 0 40 BDAB CC(C)OCCN[C@H](C)[C@@H](C)n1cccn1 69632221 MTUSFQZZHYOOJT-VXGBXAGGSA-N 225.336 1.847 0 40 BDAB CCOC(=O)CCCCCOC(C)=O 2567595 ODGMPRNNVXITJQ-UHFFFAOYSA-N 202.250 1.673 0 40 BDAB S=c1[nH]nc([C@@H]2CCCNC2)n1C1CC1 60276630 VUVPDJDBDLPITM-SSDOTTSWSA-N 224.333 1.743 0 40 BDAB in-vitro CCCNC(=O)[C@@H]1CCCN(c2cnccn2)C1 29753661 NYABOGPLAVQFPK-LLVKDONJSA-N 248.330 1.219 0 40 BDAB CCOC(=O)N1CCO[C@H]2CCCC[C@H]21 41117263 IHOHISZDJLMPCF-ZJUUUORDSA-N 213.277 1.786 0 40 BDAB CNC(=O)C[C@@H]1CCOc2ccccc21 41213656 NNTUIMNUUGXSJG-VIFPVBQESA-N 205.257 1.689 0 40 BDAB Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)O 21968198 IKKAJNUHDWIDBE-UHFFFAOYSA-N 233.271 1.521 0 40 BDAB COC(=O)c1cncc(C(=O)C(F)(F)F)n1 22014307 TWSXYZMQXMMYFG-UHFFFAOYSA-N 234.133 1.008 0 40 BDAB CCCn1cc(CNCCN(CC)CC)cn1 116912118 CXEAHVRXXMIKED-UHFFFAOYSA-N 238.379 1.725 0 40 BDAB c1cncc(OCC[C@@H]2CCCNC2)c1 42773370 AAIAFIIMKRQXSV-NSHDSACASA-N 206.289 1.850 0 40 BDAB C[C@@]12C[C@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2 103603033 PMPCUBVADCUGAW-DVYJOKAKSA-N 247.250 1.100 0 40 BDAB CCc1ccccc1-n1nncc1CO 62218056 NDHUKZIFZBPKFK-UHFFFAOYSA-N 203.245 1.322 0 40 BDAB CN(C)C(=O)Sc1cnc2nccn2c1 47843984 AHHWVTAVWDCZQF-UHFFFAOYSA-N 222.273 1.503 0 40 BDAB in-vitro O=c1[nH]c2cc3[nH]c(=S)[nH]c3cc2[nH]1 26444358 CRQNRUWZKTXULI-UHFFFAOYSA-N 206.230 1.395 0 40 BDAB O=C(O)[C@H]1CNCC[C@H]1C1CCCCC1 82373240 VGUVASAGQLZOBL-QWRGUYRKSA-N 211.305 1.877 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(OC)nc1 12851174 RQABNFIXBGUIIT-MRVPVSSYSA-N 208.261 1.619 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1ccccc1 38293928 OYRPSENEIFZNIS-VIFPVBQESA-N 230.210 1.918 0 40 BDAB in-vitro CCOC(=O)c1cccc(OC[C@@H]2CCNC2)c1 38580821 KKVZBPQENUCORX-LLVKDONJSA-N 249.310 1.852 0 40 BDAB COC(=O)NCCc1ccccc1OC 13327963 LJMKRLWJFGBWFQ-UHFFFAOYSA-N 209.245 1.594 0 40 BDAB CCOC[C@H]1CNCc2c1cnn2CC1CC1 306142155 WRPPYGQZIIULAY-LLVKDONJSA-N 235.331 1.516 0 40 BDAB CC(C)[C@H](C)NC(=O)CSc1nncs1 5054585 WOMQLPUISZYXGP-ZETCQYMHSA-N 245.373 1.791 0 40 BDAB Cc1cc2nc(S(=O)(=O)O)[nH]c2cc1C 5379690 JFIQLOGXNUXRCY-UHFFFAOYSA-N 226.257 1.426 0 40 BDAB Cc1ccc(CNC(=O)C[C@H](C)CC(=O)O)o1 4784804 ZNKIGPITZKIXCO-QMMMGPOBSA-N 239.271 1.705 0 40 BDAB Cc1ccc(CN(C)[C@@H](C)C(N)=O)cc1 6981045 YJPDHEDHPPDIBU-JTQLQIEISA-N 206.289 1.301 0 40 BDAB COC(=O)c1c(C)[nH]c(C(=O)NC2CC2)c1C 8769611 RSMYDNBZNSEINM-UHFFFAOYSA-N 236.271 1.310 0 40 BDAB CO[C@H](C)C(=O)Nc1nc2c(s1)COCC2 75439241 ACZXHERQHBIAPA-ZCFIWIBFSA-N 242.300 1.189 0 40 BDAB CC[C@](C)(O)c1cn(-c2ccccc2)nn1 72155227 ZVTVKTDFYIHXPU-LBPRGKRZSA-N 217.272 1.885 0 40 BDAB N[C@H](Cc1csc(Cl)c1)C(=O)O 83285775 KCKBVFFCLXOLQG-RXMQYKEDSA-N 205.666 1.356 0 40 BDAB NCC1CCN(Cc2cccnc2)CC1 19843462 LTMAFJBAIYNKGJ-UHFFFAOYSA-N 205.305 1.252 0 40 BDAB C[C@@H](N)c1ccc(N2CCCNC2=O)cc1 83684237 URIXMQRYAWSUSE-SECBINFHSA-N 219.288 1.626 0 40 BDAB CCOC(=O)c1csc([C@@H]2CCCNC2)n1 75869734 VOUJKGFWZIHNKX-MRVPVSSYSA-N 240.328 1.787 0 40 BDAB COC(=O)c1ccc(Cn2ccnc2C)o1 24547730 CQDUQKUNAQOOAV-UHFFFAOYSA-N 220.228 1.619 0 40 BDAB Cc1cc(C)c(C(=O)Nc2nncn2C)o1 97102653 HRXBCLAHIQJRMR-UHFFFAOYSA-N 220.232 1.277 0 40 BDAB CCC[C@]1(C)NC(=O)N(CCC(C)(C)O)C1=O 72314411 AUIAQPVGVRPRJK-LBPRGKRZSA-N 242.319 1.258 0 40 BDAB O=C(O)CCn1ccc(Br)n1 72339549 JBUDARMPESLKOZ-UHFFFAOYSA-N 219.038 1.120 0 40 BDAB Cc1ccoc1C(=O)N1CCCC[C@H]1[C@@H](C)O 97232732 TZBKUKWIFITDMR-MNOVXSKESA-N 237.299 1.964 0 40 BDAB CO[C@@]1(C)C[C@@H](NC(=O)[C@@H]2CCCN2)C1(C)C 72511802 ZCYGXJQQPATVKV-CWSCBRNRSA-N 240.347 1.058 0 40 BDAB CC(C)OCCC(=O)N[C@H]1CCCC[C@@H]1O 95441386 YWIGJQIXDPSSIL-QWRGUYRKSA-N 229.320 1.221 0 40 BDAB CCn1cc(C(=O)OCC[C@@H]2CCCO2)cn1 75094397 FEAMTSSRSBUXFL-NSHDSACASA-N 238.287 1.629 0 40 BDAB CC1(c2nc(-c3ccccn3)no2)CCNCC1 62843192 KUTIWVKHFBWSQX-UHFFFAOYSA-N 244.298 1.773 0 40 BDAB CC(=O)Oc1ccc(F)cc1CCC(=O)O 34070491 LBIOYOGWFXPJCL-UHFFFAOYSA-N 226.203 1.768 0 40 BDAB Cn1nc(N)cc1COC1C[C@@H]2C=CC=C[C@H]2C1 408715996 HSHLJJWCCNDLLJ-QWRGUYRKSA-N 245.326 2.040 0 40 BDAB O=C1CCCN2C=C(Br)C=C[C@H]12 33305578 LMGGDENSTFSOMQ-MRVPVSSYSA-N 228.089 1.826 0 40 BDAB COC(=O)CCCOc1ccc(CN)cc1 37698932 FCUMASHXNBMPOL-UHFFFAOYSA-N 223.272 1.477 0 40 BDAB Cc1ccc2c(c1)[C@H](C(=O)O)C[C@H](O)N2 74934381 VJGAWZSNPBFKST-SCZZXKLOSA-N 207.229 1.297 0 40 BDAB Cc1cc(=O)c2c(o1)C[C@H]1C=CC=CN1C2=O 38337638 XRNXNENQJGLSBF-SECBINFHSA-N 229.235 1.399 0 40 BDAB CN[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1 76675805 CAJKOHIICQBLKG-GFCCVEGCSA-N 228.336 1.995 0 40 BDAB NNc1ncccc1-c1nc(C2CC2)no1 70451572 JCQLKJUOLDOXKV-UHFFFAOYSA-N 217.232 1.295 0 40 BDAB O=c1ccnc(-c2cnn(CC(F)(F)F)c2)[nH]1 72226215 FHJPBAXYZKNGJS-UHFFFAOYSA-N 244.176 1.196 0 40 BDAB O=C(O)C1(c2cnccc2Br)CC1 217114969 ORTIBLPNMRSMLG-UHFFFAOYSA-N 242.072 1.960 0 40 BDAB Cn1c(C(=O)O)cc2cc3c(cc21)OCO3 34546433 ANCDPRWAFNORKC-UHFFFAOYSA-N 219.196 1.605 0 40 BDAB O=C1CCC2(CCC1(F)F)OCCO2 1535644061 TXZJPVNETOOWJF-UHFFFAOYSA-N 206.188 1.508 0 40 BDAB CCOC(=O)CCC(=O)Nc1ccncc1 38674077 UAQCIBHCUZCYEY-UHFFFAOYSA-N 222.244 1.363 0 40 BDAB C[C@@H](CC(=O)N1CCOCC1)[C@H]1CCCCN1 72208222 CQIWEMXKIGUBDA-NWDGAFQWSA-N 240.347 1.014 0 40 BDAB CC1(C)CNC(=O)N1Cc1ccccc1 72319843 XSKHLLQHJQAERZ-UHFFFAOYSA-N 204.273 1.990 0 40 BDAB Cc1nn(Cc2ccccn2)c(C)c1C(=O)O 36778105 DOZDVYZALLJQSF-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB O=C([C@@H]1C[C@H]1c1cccs1)N1CCNCC1 38478293 YCLPEQPVIBGQNZ-NXEZZACHSA-N 236.340 1.283 0 40 BDAB Cc1ccccc1[C@H](O)CNC(=O)NCC1CC1 79028276 DQJZHHHZYSZDPX-CYBMUJFWSA-N 248.326 1.738 0 40 BDAB COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)O 217036987 BNDAPGQFYAJKCQ-GWCFXTLKSA-N 234.251 1.820 0 40 BDAB CCOC(=O)[C@H](N)[C@@H](C(C)C)N1CCCCC1 72210527 GIYCRJHTIHENPE-VXGBXAGGSA-N 242.363 1.387 0 40 BDAB Cc1nc([C@H]2CCCN(C)C2)cc(N(C)C)n1 72359937 XAEUGDBPJNTPAQ-NSHDSACASA-N 234.347 1.660 0 40 BDAB COc1nc(C)cc(C(=O)N2CCCC[C@H]2C)n1 72240433 CEERMCWOJJQJTN-SNVBAGLBSA-N 249.314 1.808 0 40 BDAB N[C@H]1CCCN(c2ccc(F)cc2)C1=O 70061658 KOWYADOCYKQIDR-JTQLQIEISA-N 208.236 1.280 0 40 BDAB Cc1nc(C)n(Cc2ccc(C(=O)O)cc2)n1 42240131 GGVXXOASCAGQGW-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB O=C1CCC(=O)N1c1ccc(-n2ccnc2)cc1 199404914 XYNUPCCADXEMIT-UHFFFAOYSA-N 241.250 1.526 0 40 BDAB O=C1C[C@@H](c2cccc(Cl)c2)[C@H](C(=O)O)N1 40449246 IGCXWZBBWWUORU-WCBMZHEXSA-N 239.658 1.397 0 40 BDAB COC[C@@H]1CCN(C(=O)C2=CCCCO2)C1 81434500 VNAQLKRXRQKJRK-SNVBAGLBSA-N 225.288 1.176 0 40 BDAB O=C(O)CSc1nc(-c2cccnc2)no1 61881244 QRZFAZFERDAIDL-UHFFFAOYSA-N 237.240 1.308 0 40 BDAB in-vitro CCNC(=O)N1CCN(c2cccc(O)c2)CC1 43828298 ITZLDKAKYLKOHY-UHFFFAOYSA-N 249.314 1.244 0 40 BDAB CN(C[C@@H]1CCCO1)C(=O)CC1CCNCC1 48950072 SNPPMJYGQBYNGQ-LBPRGKRZSA-N 240.347 1.014 0 40 BDAB COc1cccc(-c2cc(N)c(=O)[nH]n2)c1 82522014 AAGXEMDKRQTBOS-UHFFFAOYSA-N 217.228 1.028 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2CNCC[C@H]21 82327471 RLGNMPMMFZUMBZ-GHMZBOCLSA-N 240.347 1.995 0 40 BDAB CC(=O)c1cc([C@H]2CNC(=O)C2)ccc1N 199774672 UNSLDVPNGISUEI-SECBINFHSA-N 218.256 1.075 0 40 BDAB O[C@@H]1CCCN(c2ncnc3c2CCCC3)C1 94727813 YOVXHEWAHPQJDB-SNVBAGLBSA-N 233.315 1.317 0 40 BDAB CC(C)c1nc(N)cc(C2CCNCC2)n1 96529245 VTDRDTORQKTDTC-UHFFFAOYSA-N 220.320 1.649 0 40 BDAB CNC(=O)c1c(C)c2ccccc2oc1=O 98018807 RGVJTVDCAFWNFT-UHFFFAOYSA-N 217.224 1.461 0 40 BDAB O=S(=O)(C[C@H]1CCCN1)C1CCCCC1 95908538 WRGOZEXAFHVZMA-SNVBAGLBSA-N 231.361 1.486 0 40 BDAB CC1(COCC[C@H]2CCCCN2)COC1 95095630 GLDXBLBMAAIICI-LLVKDONJSA-N 213.321 1.572 0 40 BDAB CCOC(=O)c1cn(C)c2cc(F)ccc2c1=O 145449283 FSHSGWPMKVCLCR-UHFFFAOYSA-N 249.241 1.854 0 40 BDAB CCOC(=O)c1nn(C)c(Br)c1C 96509874 OTSIJBIZPZMFMC-UHFFFAOYSA-N 247.092 1.668 0 40 BDAB CNC[C@@]1(C)CCCN1C(=O)OC(C)(C)C 95743252 MVLLWEDMAQXEEC-GFCCVEGCSA-N 228.336 1.995 0 40 BDAB CC[C@H]1CN(CC(N)=O)CC[C@H]1c1ccccc1 245289806 FFWSOQPHWCAMLX-GXTWGEPZSA-N 246.354 1.987 0 40 BDAB C[C@]12CCN(c3cccnc3)[C@H]1CCC(=O)N2 257310669 UGBLGJLHBDBDJQ-AAEUAGOBSA-N 231.299 1.329 0 40 BDAB CCCCN(C)Cc1nn(C)cc1C(=O)O 575441611 ZJLPBXXZEPMVFL-UHFFFAOYSA-N 225.292 1.350 0 40 BDAB Cc1noc(-c2c3c(nn2C)CCC3)n1 903317373 KCJCKQITGMFEKQ-UHFFFAOYSA-N 204.233 1.267 0 40 BDAB Nc1cccn(Cc2ccccc2)c1=O 50445468 HYCFCEZTCJXLDP-UHFFFAOYSA-N 200.241 1.479 0 40 BDAB in-vitro Cc1ccc(Cn2cc(CN)nn2)cc1 50224508 USQVNGLFZBZWHO-UHFFFAOYSA-N 202.261 1.094 0 40 BDAB C1CC[C@H](CSc2nnnn2C2CC2)OC1 48396190 AYOFBCSRFNUUKV-SECBINFHSA-N 240.332 1.669 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)NC1CCCCC1 48487723 SVEIUUPCZNCDQY-SECBINFHSA-N 241.335 1.143 0 40 BDAB N[C@@H]1CCC[C@@H]1C(=O)Nc1ccc2[nH]ncc2c1 85361593 KVTTZHOQNNHCCJ-WDEREUQCSA-N 244.298 1.629 0 40 BDAB Cc1conc1C(=O)N1CCCC[C@H]1C(=O)O 82242705 UBFCDGWNQWXGPS-QMMMGPOBSA-N 238.243 1.062 0 40 BDAB COC(=O)c1nc(Cl)nc(Cl)c1F 238350636 DQJOBBWEMAVHSW-UHFFFAOYSA-N 225.006 1.709 0 40 BDAB NC[C@H]1CC[C@H](C(=O)NCc2cccnc2)CC1 250196552 YVSCXIVQCHQOEM-AULYBMBSSA-N 247.342 1.463 0 40 BDAB CC[C@@H](C)NC(=O)c1cn(CC(F)F)nc1N 1548919132 GUTCAWMLDROVMN-ZCFIWIBFSA-N 246.261 1.259 0 40 BDAB OC[C@H]1CCCN(c2ccc(C3CC3)nn2)C1 1888834132 SSDPMAOIKPXYOD-JTQLQIEISA-N 233.315 1.563 0 40 BDAB NC(=O)C1CCN(Cc2cc(C3CC3)on2)CC1 1849471571 WFMXHCQPDGXGPH-UHFFFAOYSA-N 249.314 1.249 0 40 BDAB Cc1nc2cc(C(=O)N(C)C)cc(O)c2[nH]1 584907793 POCWSMBLIUEXQA-UHFFFAOYSA-N 219.244 1.279 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2CC(=O)O 5534934 LWVQRKXAZCLJPX-LBRZWBMMSA-N 212.289 1.894 0 40 BDAB CCCCN(CCCC)C[C@@H](O)CO 5821188 LQMJZQGFZJSAJH-LLVKDONJSA-N 203.326 1.242 0 40 BDAB C[C@@H]1Cc2c(C(=O)O)ccc(O)c2C(=O)O1 13460752 QRLBIKRXEQOMSF-RXMQYKEDSA-N 222.196 1.192 0 40 BDAB biogenic,in-vitro COCCCNC(=S)Nc1cccnc1 13837108 LTYCUQXVZLNBJM-UHFFFAOYSA-N 225.317 1.405 0 40 BDAB CC(=O)NCc1ccc(C2CCNCC2)nc1 19686578 YZEDRTBERYEKDU-UHFFFAOYSA-N 233.315 1.185 0 40 BDAB Cc1ncc(CO)c(CNCc2ccco2)c1O 167260763 JJBSWPZNKREPFR-UHFFFAOYSA-N 248.282 1.471 0 40 BDAB CSc1nc(C)c(CC(=O)O)s1 8390492 GOJQXKIEZOXVJX-UHFFFAOYSA-N 203.288 1.801 0 40 BDAB in-vitro COC(=O)c1ccccc1-c1nc(C)no1 12370399 AMHURQVRFDDGPV-UHFFFAOYSA-N 218.212 1.832 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](O)[C@H]2C[C@H]2C1 250600719 YLHSUKDRBRKUDQ-CIUDSAMLSA-N 213.277 1.234 0 40 BDAB O=C(O)[C@H]1NCCc2ccc(Cl)cc21 40448845 MEPQXNVPPYNTHZ-VIFPVBQESA-N 211.648 1.611 0 40 BDAB in-vitro O=C(c1cccnc1)N1CCN(C2CCC2)CC1 265029869 XFRUTBKTVRGXAO-UHFFFAOYSA-N 245.326 1.392 0 40 BDAB O[C@@H]1Cc2ccccc2[C@H]1NC1CCOCC1 95423675 GBBLGXWXYCOWMB-ZIAGYGMSSA-N 233.311 1.413 0 40 BDAB F[C@H]1COC[C@@H]1Nc1ncccc1Cl 585298111 PSNQNSGBJSCQTC-YUMQZZPRSA-N 216.643 1.884 0 40 BDAB CO[C@@H](CCSC)CNC(=O)C1CC1 1775968096 PGRSMBLYMUGLNR-VIFPVBQESA-N 217.334 1.281 0 40 BDAB COC(=O)Cc1ccc(O[C@@H]2CCCNC2)cc1 14631770 ASHDJFPAZKPJAL-CYBMUJFWSA-N 249.310 1.533 0 40 BDAB COc1ccc(F)c([C@@H]2NC(=O)CC[C@H]2N)c1 19551253 GNRWIYIZHULJGO-PWSUYJOCSA-N 238.262 1.113 0 40 BDAB O=c1cc(-c2ccccc2)[nH]n2cnnc12 100488718 CXZFEQORZDGYOV-UHFFFAOYSA-N 212.212 1.085 0 40 BDAB O=C(O)c1cccc(OCC2CCNCC2)n1 40447892 GIRPIGFFKSPPMQ-UHFFFAOYSA-N 236.271 1.158 0 40 BDAB c1ccc(Nc2nnc3ncccn23)cc1 712232 QWMSPZGFURVYOV-UHFFFAOYSA-N 211.228 1.868 0 40 BDAB O=C(O)Cc1csc(C2CCNCC2)n1 32015207 AGQIBZTZQJSFDR-UHFFFAOYSA-N 226.301 1.237 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C(=S)NC1=O 2044819 IVOUKPQGPJOVDC-VIFPVBQESA-N 234.324 1.539 0 40 BDAB COc1ccc2[nH]c3cnn(C)c3c(=O)c2c1 1511262 ZIDCPLALXBVJGG-UHFFFAOYSA-N 229.239 1.423 0 40 BDAB Nc1ncnc(Nc2ccccc2)c1N 1677594 DXEAIYPURXPWIP-UHFFFAOYSA-N 201.233 1.385 0 40 BDAB CC[n+]1c2n(c3ccccc3c1=O)CCC2 3230885 BPSHLASNTALBPF-UHFFFAOYSA-N 215.276 1.255 0 40 BDAB Cc1c(C(=O)O)cnn1-c1ccncc1 11850947 UNNPETGNTMQMGK-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro CCn1cc(Cn2cc(Cl)c(N)n2)c(C)n1 4298925 HKQVQIFWRFLJGC-UHFFFAOYSA-N 239.710 1.692 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@H]1CCCNC1 37083413 HSZUFHVLTQMLAL-RYUDHWBXSA-N 224.348 1.777 0 40 BDAB CCNC(=S)N1CCN(c2ccccc2)CC1 300332 AMAKMKORGOYKJL-UHFFFAOYSA-N 249.383 1.703 0 40 BDAB CN1CCC(O)([C@@H](C(=O)O)c2ccccc2)CC1 6437966 WUOHAGZUAFXRGR-GFCCVEGCSA-N 249.310 1.312 0 40 BDAB C[C@@H](N(C)C(=O)c1cnccn1)C(C)(C)C 32788137 LRCPXIDQUSBSKZ-SECBINFHSA-N 221.304 1.983 0 40 BDAB CC(=O)NCc1ccccc1CN1CCOCC1 21557840 UHKAMYOEHMAQKT-UHFFFAOYSA-N 248.326 1.155 0 40 BDAB CCOCCS(=O)(=O)c1ccc(C)cc1 60423570 NTWAXZCWGXSAMJ-UHFFFAOYSA-N 228.313 1.805 0 40 BDAB CS[C@@H](C)C(=O)NCc1nc(C)cs1 33229864 VRIJZYOFCXWJJN-ZETCQYMHSA-N 230.358 1.819 0 40 BDAB CC(C)N1CCN(CC[C@@H]2CCCNC2)CC1 51919038 JUJAOJHPGBFSSZ-AWEZNQCLSA-N 239.407 1.402 0 40 BDAB COc1ccccc1N1CCC[C@H](N)C1 33426947 BFLRVPIWYLEUOC-JTQLQIEISA-N 206.289 1.623 0 40 BDAB in-vitro CC(C)OC(=O)COc1ccccc1C(N)=O 22608684 OOUYCNNSGWHTIE-UHFFFAOYSA-N 237.255 1.116 0 40 BDAB Cc1c(C(=O)NCC2CC2)[nH]c2c1C(=O)CCC2 22831720 ZIAZPZONBLISCR-UHFFFAOYSA-N 246.310 1.982 0 40 BDAB Cc1cc(CNC(=O)[C@H]2C[C@H]2C)nn1C 16957994 JMUOEJUBAWLIHF-XCBNKYQSSA-N 207.277 1.001 0 40 BDAB COCc1nsc(NCc2ccnn2C)n1 91428275 IHEWLQCBXPTKNL-UHFFFAOYSA-N 239.304 1.030 0 40 BDAB O=C1C=C(O)CN1C(=O)c1ccc(Cl)cc1 104209247 SJEURSKCUNQIHL-UHFFFAOYSA-N 237.642 1.764 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCO1 35347425 ZVDANOCPOWTULY-SECBINFHSA-N 249.266 1.246 0 40 BDAB Cc1ccc(-c2n[nH]cc2CNCCN)o1 37712993 CXWSYZAZAKVYKM-UHFFFAOYSA-N 220.276 1.026 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)[C@@H]1C[C@H]2CC[C@H]1C2 103150843 CDJVJVQZLRKDHG-BLFANLJRSA-N 247.342 1.975 0 40 BDAB O=S1(=O)N=C2CCCN2c2ccc(F)cc21 3227011 ZNURDKOMUVPTIY-UHFFFAOYSA-N 240.259 1.527 0 40 BDAB COC(=O)c1occc1CN1CCCC1 57941473 DJFKLIWAXICQQX-UHFFFAOYSA-N 209.245 1.662 0 40 BDAB CCOC(=O)C(CC(F)F)C(=O)OCC 66309489 HSMBNBOVMGGQSS-UHFFFAOYSA-N 224.203 1.384 0 40 BDAB O=C(O)c1cc(NC2CCOCC2)ccn1 36319965 UXJOTCIJPNICCK-UHFFFAOYSA-N 222.244 1.371 0 40 BDAB CCOC(=O)c1cnn2c1CSCC2 36472939 CEMWBEHAHXXJSU-UHFFFAOYSA-N 212.274 1.307 0 40 BDAB Cc1ccc(NC(=O)N(C)C)cc1-n1cnnn1 48331642 SJRFORJDIKXNPB-UHFFFAOYSA-N 246.274 1.064 0 40 BDAB NC(=O)Nc1cccc(NC(=O)c2cc[nH]n2)c1 48543543 LPXLZLWLLREYGT-UHFFFAOYSA-N 245.242 1.153 0 40 BDAB CCC(=O)Nc1ccc(N)cc1C(=O)O 62831424 JIOCDBWCVMFFLG-UHFFFAOYSA-N 208.217 1.316 0 40 BDAB CC(C)=CC(=O)NCc1ccc(C)nc1 49199482 QFPXCPLUNTVDGL-UHFFFAOYSA-N 204.273 1.972 0 40 BDAB CCCNC(=O)N[C@H](C)c1cccnc1 13331938 TVCDPEKDTVOSJZ-SECBINFHSA-N 207.277 1.852 0 40 BDAB CCCCC(=O)N1CCN(CCC)CC1 13324174 AARXKBZSONSIPL-UHFFFAOYSA-N 212.337 1.731 0 40 BDAB CC(=O)c1c[nH]c2cc3c(cc2c1=O)OCO3 5114230 OIGOIFAZOIJSAX-UHFFFAOYSA-N 231.207 1.459 0 40 BDAB NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 4312868 IHRXFIZAKNEYIT-UHFFFAOYSA-N 238.718 1.903 0 40 BDAB CCN(Cc1cccc(C)c1)S(C)(=O)=O 65539711 CYQURUBMJVXJMM-UHFFFAOYSA-N 227.329 1.777 0 40 BDAB Cn1c(CNC(=O)OC(C)(C)C)n[nH]c1=S 5685916 LPNDBGSFUXFDQF-UHFFFAOYSA-N 244.320 1.502 0 40 BDAB O=C(Nc1cc[nH]c(=O)n1)OCc1ccccc1 15220674 DOABLAGDAOTKAF-UHFFFAOYSA-N 245.238 1.519 0 40 BDAB CNC[C@H](OC)c1ccc(F)cc1F 62711477 MZSYKMOADZXACJ-JTQLQIEISA-N 201.216 1.872 0 40 BDAB COC[C@H](C)NCc1ccc(NC(C)=O)cc1 19904430 LMSCOAJNKRDPDJ-JTQLQIEISA-N 236.315 1.770 0 40 BDAB CCN(C)C[C@@H]1CCN(C(=O)NC(C)C)C1 72309524 CPBZWPCAADTGCA-NSHDSACASA-N 227.352 1.378 0 40 BDAB CO[C@]1(C)C[C@@H](NC2CCOCC2)C1(C)C 72926262 AQYPVTGCWRYHKJ-DGCLKSJQSA-N 227.348 1.959 0 40 BDAB CCNC(=O)N[C@@H]1CCO[C@@]2(CCSC2)C1 95426033 QBSWZOXPFKJZMY-KOLCDFICSA-N 244.360 1.360 0 40 BDAB O=C(COc1ccc(CO)cc1)N1CCCC1 20031112 FOTQSEGWMZEFRW-UHFFFAOYSA-N 235.283 1.180 0 40 BDAB O[C@H](Cn1cnnc1)c1cccc(Cl)c1 95974586 NHDYBWZUINJFIW-SNVBAGLBSA-N 223.663 1.665 0 40 BDAB COc1ccc([C@H]2CCN(CC(=O)O)C2)cc1 77370580 MRJOQYYLIXWMIQ-NSHDSACASA-N 235.283 1.569 0 40 BDAB CN1C[C@H](NC2CCSCC2)CCC1=O 77900583 AAZIEGHYXZOLPH-SNVBAGLBSA-N 228.361 1.092 0 40 BDAB C=CC(=O)NCCc1cccc(OC)c1 78140201 DRQIFEKKVLOHSK-UHFFFAOYSA-N 205.257 1.540 0 40 BDAB Cc1cc(C)c(CN[C@@H](C)CC(N)=O)c(C)c1 89568734 WPTKQKCFERXFCE-LBPRGKRZSA-N 234.343 1.965 0 40 BDAB Cc1cc(=O)c(O)c(CN2CCCCC2)o1 70666198 CUBQYAUDOIVNDG-UHFFFAOYSA-N 223.272 1.640 0 40 BDAB biogenic Cc1cc(C(=O)NC(C)C)c2c(C)noc2n1 32870343 YLGCQJLRRYNYRB-UHFFFAOYSA-N 233.271 1.978 0 40 BDAB CC(C)Cn1nnnc1Br 72226928 XLUYUQWUFBYHIM-UHFFFAOYSA-N 205.059 1.092 0 40 BDAB Cc1[nH]ncc1C(=O)NCCC(C)(C)C 20599272 NVJOSJLSBAFPML-UHFFFAOYSA-N 209.293 1.884 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1ccccn1 79421834 HBOFJJLLTRGMQH-JQWIXIFHSA-N 235.331 1.584 0 40 BDAB CC(C)[C@@H]1C[C@@]2(C)[C@H](CCCCc3nnnn32)N1 218904127 ZZCRQAMIPOMQKI-GVXVVHGQSA-N 249.362 1.501 0 40 BDAB CCOC(=O)[C@@H]1CNc2c(F)cccc2C1 217524649 NOHCOGABVCBORK-VIFPVBQESA-N 223.247 1.973 0 40 BDAB CCCn1cc(-c2nc(C)cc(=O)[nH]2)cn1 72226219 OOSKPIVSIIPCMO-UHFFFAOYSA-N 218.260 1.352 0 40 BDAB Cc1ccc(OCCOC(=O)N(C)C)nc1 130891611 PMYXWWWOTRDJQZ-UHFFFAOYSA-N 224.260 1.467 0 40 BDAB O[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1 43464215 SPGXUFKNDPJPAX-BYPYZUCNSA-N 206.167 1.278 0 40 BDAB CC/C=C(/C)C(=O)NCC1CCNCC1 44503619 GLOIXTODOGQHQE-WMZJFQQLSA-N 210.321 1.459 0 40 BDAB COc1cc(C)nc(NC(=S)NC(C)C)n1 225889521 ZBQXDTJDWZZSBL-UHFFFAOYSA-N 240.332 1.488 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2ccc(O)cc2)O1 85394063 YZRQQBXAPXZQQR-SCZZXKLOSA-N 222.196 1.081 0 40 BDAB O=C(O)c1cnc(-c2cscn2)nc1 87596191 OWUMKXVCKAVICB-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB CCc1cc(C(=O)O)cc2c1NC(=O)CC2 41629096 FEMVNFLGQLZHRE-UHFFFAOYSA-N 219.240 1.832 0 40 BDAB COc1c(N)cc(C=O)cc1CN(C)C 225721562 RLGZFVLXXZPUJD-UHFFFAOYSA-N 208.261 1.152 0 40 BDAB CCc1nc([C@@H](N)Cc2ccccc2)n[nH]1 48630883 ZIEVCLHUOGIAPU-JTQLQIEISA-N 216.288 1.610 0 40 BDAB CC(C)(C)[C@]12CN(C(=O)O)CC[C@H]1NCCO2 228973544 BPMJMYNXVPSJIZ-SKDRFNHKSA-N 242.319 1.143 0 40 BDAB c1ccc2c(c1)CCC[C@@]21COCCN1 83344040 MWVJFPJJSLDRLY-CYBMUJFWSA-N 203.285 1.838 0 40 BDAB COC(=O)c1ccc2[nH]cc(CN)c2c1 89203515 QMPPDPIDWXPIPJ-UHFFFAOYSA-N 204.229 1.413 0 40 BDAB CNCc1noc(-c2nn(C)c3ccccc23)n1 96511470 OOIRMBRWIUVHIT-UHFFFAOYSA-N 243.270 1.343 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1cccc(Cl)c1 96510000 CBAMXFWFKDANIE-JTQLQIEISA-N 248.731 1.808 0 40 BDAB Fc1cccc2c1C1(CCNCC1)CO2 98214100 ISVAHABKEKQKIP-UHFFFAOYSA-N 207.248 1.839 0 40 BDAB Cc1ccncc1N(C)C(=O)[C@H]1CCCN1 242723041 YBYNYKLTVMBKPO-SNVBAGLBSA-N 219.288 1.105 0 40 BDAB CCCNC(=O)N(CCOC)Cc1ccoc1 85474469 QEYTYTMKFSDSMB-UHFFFAOYSA-N 240.303 1.848 0 40 BDAB O=C(NCC[C@H](O)c1ccoc1)c1ccoc1 90613072 MSPIEQBNWPNTLA-NSHDSACASA-N 235.239 1.726 0 40 BDAB C[C@@H]1C(=O)Nc2nccc(Br)c21 575440965 AALSELQZJNRONP-BYPYZUCNSA-N 227.061 1.900 0 40 BDAB CNC(=O)N(C)CCOc1ccc(Cl)cc1 48644546 AOVISWPXMFQIFB-UHFFFAOYSA-N 242.706 1.990 0 40 BDAB Cc1nc2ncnn2c(N2CCCC2)c1C 64555382 FXDDOXLGEZTEIE-UHFFFAOYSA-N 217.276 1.341 0 40 BDAB Cc1cc(N2CCC[C@H]2c2ccn[nH]2)nc(N)n1 72366159 SFPZKKOUIPNYSN-JTQLQIEISA-N 244.302 1.432 0 40 BDAB CCCc1n[nH]c(S[C@H](CC)C(=O)O)n1 76566185 RFIJBZDFILAMCJ-ZCFIWIBFSA-N 229.305 1.713 0 40 BDAB O=C1Cc2cnc(Br)cc2N1 95762049 OECYFDALDRJNIT-UHFFFAOYSA-N 213.034 1.339 0 40 BDAB in-vitro C[C@@H](N)c1ccccc1N1CCOCC1 19871979 CMFWBSAZPHINIF-SNVBAGLBSA-N 206.289 1.543 0 40 BDAB in-vitro O=C1N[C@@H]2CCCCN2Cc2ccsc21 15590283 IKNODRSCBQLWEU-VIFPVBQESA-N 222.313 1.804 0 40 BDAB C[C@H]([C@@H](O)c1ccccc1)N(C)CCO 16030047 DZUDAROQGILUTD-ZYHUDNBSSA-N 209.289 1.033 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@H](O)C[C@@H]21 169804212 JOQARDREEYWBHS-GUBZILKMSA-N 227.304 1.767 0 40 BDAB Cc1ccc(Br)cc1C1=NNNN1 209755444 SQOHKCLLBWIGPV-UHFFFAOYSA-N 241.092 1.032 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](C(F)F)[C@@H](N)C1 220367734 IHBPOBJSXPGYRH-BQBZGAKWSA-N 236.262 1.446 0 40 BDAB CCn1c(-c2nccnc2N)nc2cnccc21 28458227 SGZHPJLXUXPUIK-UHFFFAOYSA-N 240.270 1.490 0 40 BDAB Cc1c(CNC(=O)c2ccco2)cnn1C 28574953 SSGQLBYPXRLUEB-UHFFFAOYSA-N 219.244 1.252 0 40 BDAB O=c1cc(NC2CC2)nc2ccccn12 29161313 YOHMIOOZRSCRSS-UHFFFAOYSA-N 201.229 1.269 0 40 BDAB CC[C@@H](Sc1nc(C)cc(N)n1)C(=O)OC 29914939 LIBROHYOHRHXGL-SSDOTTSWSA-N 241.316 1.411 0 40 BDAB O=C(c1ccoc1)N1CCC(n2nccn2)CC1 238842711 HXYGBOFQSZBXIB-UHFFFAOYSA-N 246.270 1.348 0 40 BDAB Nc1csc2nc3c(c(=O)n12)CCCC3 1276667 BIEHHMSTXSDAOO-UHFFFAOYSA-N 221.285 1.217 0 40 BDAB Cn1cccc(C(=O)N[C@H]2CCC[C@@H]2F)c1=O 585385620 DWNZOJIXUGQETB-UWVGGRQHSA-N 238.262 1.006 0 40 BDAB CN1C(=O)C2(OCC(C)(C)CO2)c2ccccc21 12402438 VBURAPVOOUNRET-UHFFFAOYSA-N 247.294 1.889 0 40 BDAB O=C(Nc1cccc2c1CCCC2)c1c[nH]nn1 108453433 UEBXKBKMCRJXKQ-UHFFFAOYSA-N 242.282 1.936 0 40 BDAB CN(Cc1cccc(F)c1)[C@@H]1CCOC1=O 40049362 WKAGUPQVGOHFTP-LLVKDONJSA-N 223.247 1.573 0 40 BDAB CC(C)SCC(=O)NCc1ccccn1 40498691 QCVCLDCHBTWZOJ-UHFFFAOYSA-N 224.329 1.839 0 40 BDAB CCN1CCC[C@H]1CNC(=O)CC(C)C 40480803 DGRSTBAYQZQUNE-NSHDSACASA-N 212.337 1.633 0 40 BDAB COc1ccc(Nc2ncc(N)cn2)cc1 40455393 JEDUCGIVROUICM-UHFFFAOYSA-N 216.244 1.811 0 40 BDAB O=C(N[C@H]1CCSC1=O)c1ccco1 318357 GCUAVUMDAZPFJC-LURJTMIESA-N 211.242 1.042 0 40 BDAB Nc1ccccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 100915983 XKMQFPCFHMFRSP-UWVGGRQHSA-N 242.278 1.724 0 40 BDAB COc1cc(OC)cc(C(=O)CCC(=O)O)c1 2580028 PGYAYINNKXZNTH-UHFFFAOYSA-N 238.239 1.751 0 40 BDAB CCCS(=O)(=O)Nc1ccccc1C(=O)O 11736413 YEXKFOGSUASBRA-UHFFFAOYSA-N 243.284 1.537 0 40 BDAB in-vitro COc1ccc(-c2cnn(CCO)c2)cc1 1504481 JMFXSTXSWKCOBK-UHFFFAOYSA-N 218.256 1.551 0 40 BDAB O=c1ccccc(I)c1O 1644018 UWKAJCHYWMIXII-UHFFFAOYSA-N 248.019 1.357 0 40 BDAB CC(=O)OC[C@@]1(C)NC(=O)c2ccccc2O1 2030092 HLMVRDAGHIKYNL-LBPRGKRZSA-N 235.239 1.088 0 40 BDAB S=c1[nH]nc([C@H]2CCCNC2)n1C1CC1 60276625 VUVPDJDBDLPITM-ZETCQYMHSA-N 224.333 1.743 0 40 BDAB in-vitro CCOC(=O)[C@@H]1C(=O)C(=O)O[C@H]1C(CC)CC 4791843 ZWKCGNQETJWJBZ-SCZZXKLOSA-N 242.271 1.096 0 40 BDAB Nc1cc(N)nc(SCc2ccccn2)n1 411061 RKSKZICWYUPSIX-UHFFFAOYSA-N 233.300 1.328 0 40 BDAB NC[C@@H](c1cccnc1)N1CCCCC1 22171165 CIIUJLFQGCDIQU-LBPRGKRZSA-N 205.305 1.567 0 40 BDAB CCn1cc(CN2CCC[C@H](CN)C2)cn1 12357870 RXBPTPBXVPVNGT-LLVKDONJSA-N 222.336 1.074 0 40 BDAB C[C@@H]1CNCCN1Cc1cc(F)ccc1F 54374688 NXVDTYVPPZPWEA-SECBINFHSA-N 226.270 1.759 0 40 BDAB Nc1nc(Cl)cc(Nc2cccnc2)n1 59916547 FMFOWDWRXIMFFE-UHFFFAOYSA-N 221.651 1.851 0 40 BDAB C[C@H](CN(C)Cc1ccccc1F)C(=O)O 42436822 BOPZGJTXDNREDG-SECBINFHSA-N 225.263 1.978 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccc(F)cc1 12403089 ISEWJUFUPBFYNZ-YVMONPNESA-N 222.244 1.171 0 40 BDAB Cc1ccc(C(=O)N(C)Cc2cnn(C)c2)o1 24472635 OTUFEBBLMQLYDD-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB C[C@H](Cc1cccc(Cl)c1)NS(C)(=O)=O 47497659 ZIACEYOXGCPPDB-MRVPVSSYSA-N 247.747 1.820 0 40 BDAB CC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12 1271961 QZPHAACSEWUNHV-UHFFFAOYSA-N 230.267 1.506 0 40 BDAB Cc1cc(C)cc(-[n+]2cnc(O)c3cn[nH]c32)c1 101164664 VZIBBRPHSLYSLZ-UHFFFAOYSA-O 241.274 1.557 0 40 BDAB CCCN1CCN(C[C@H](O)C(C)(C)C)CC1 44114102 IJMONBQVWBHMJT-LBPRGKRZSA-N 228.380 1.421 0 40 BDAB C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 27655127 KKICNDWWJGMANT-QMMMGPOBSA-N 204.229 1.127 0 40 BDAB CC[C@H](CO)NCc1cccc2c1OCCO2 36168205 WCXPTVZOHIUYCN-LLVKDONJSA-N 237.299 1.318 0 40 BDAB c1cnc2nc(CN3CCCCC3)cn2c1 12618410 QSZGHTFUZSUKJK-UHFFFAOYSA-N 216.288 1.715 0 40 BDAB O=C(O)CCCS(=O)(=O)c1ccc(F)cc1 20223569 LZBBPZQDXQXENH-UHFFFAOYSA-N 246.259 1.464 0 40 BDAB O=C(NCc1cccnc1)Nc1nccs1 48301232 MUUKCIUOBQRQLO-UHFFFAOYSA-N 234.284 1.860 0 40 BDAB CCOC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O 18211323 XGTLGDKTPKVIQK-UHFFFAOYSA-N 242.300 1.237 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2[C@H](C)N)n[nH]1 70378890 KEDKFWVWTBEAIX-ONGXEEELSA-N 236.319 1.060 0 40 BDAB c1cc(CNc2ncnc3[nH]ccc23)ccn1 82359007 XWKAOMPCHGWHDU-UHFFFAOYSA-N 225.255 1.965 0 40 BDAB Cc1cc(Cn2ccnc2-c2cnccn2)on1 69707786 WTKMJQADTNZFBT-UHFFFAOYSA-N 241.254 1.685 0 40 BDAB CCOCCCNC(=O)c1ccsc1 39976121 LVJVCAJYEMACNY-UHFFFAOYSA-N 213.302 1.905 0 40 BDAB c1ncn(CCNCc2ccsc2)n1 65934378 GJZLLOFZKGBNOU-UHFFFAOYSA-N 208.290 1.129 0 40 BDAB Cn1c(CC(=O)Nc2ccccc2)n[nH]c1=S 5521226 XSLJUWKAWXHLAY-UHFFFAOYSA-N 248.311 1.659 0 40 BDAB Cc1cccc(Nc2n[nH]c(N)c2C(N)=O)c1 67172691 ZLQOPEUSZZNKSK-UHFFFAOYSA-N 231.259 1.143 0 40 BDAB CC[C@H]1C(=O)N(c2nc(C)cc(C)n2)N=C1C 18244390 UIHHDMDYUYLVLQ-SNVBAGLBSA-N 232.287 1.842 0 40 BDAB O=c1[nH]c(O)nc(O)c1C1CCCCC1 19535504 XPFQNUZSVPIAMU-UHFFFAOYSA-N 210.233 1.229 0 40 BDAB Oc1cccc(CNC[C@@H]2CCCO2)c1 19963852 VLBYNOOZNKFCDJ-LBPRGKRZSA-N 207.273 1.661 0 40 BDAB CCOC(=O)c1cc(F)cc(N)c1F 62350273 GVHLRQRKVQRPPU-UHFFFAOYSA-N 201.172 1.724 0 40 BDAB Cc1noc(NCc2c(C)nn(C)c2C)n1 97045268 ILGWNPHALDZBFK-UHFFFAOYSA-N 221.264 1.340 0 40 BDAB COC[C@H](C)Nc1ccc2nnc(C3CC3)n2n1 84640442 KEMZIYIFNGFGKO-QMMMGPOBSA-N 247.302 1.449 0 40 BDAB CCc1ccc(O)c(NC(=O)[C@@H]2CCC(=O)N2)c1 95443721 UMFWGBXRZWBHOG-VIFPVBQESA-N 248.282 1.172 0 40 BDAB CCc1nc(CN2CCOCC2)sc1C 98012552 FXWAEQCXAXRWOP-UHFFFAOYSA-N 226.345 1.846 0 40 BDAB O=c1cc(CSc2cnccn2)occ1O 74790025 OAVOIGJPLFPOOG-UHFFFAOYSA-N 236.252 1.428 0 40 BDAB C[C@H](NC(=O)[C@H]1C[C@@H]1C)c1ccccn1 28781525 DRURUCBMSHYDPG-GUBZILKMSA-N 204.273 1.915 0 40 BDAB O=C(N[C@H]1CCCCNC1=O)c1ccccc1 153523 NQLUCFFZHYMBHT-NSHDSACASA-N 232.283 1.085 0 40 BDAB biogenic CC(C)NC(=O)C(=O)NC[C@H](C)c1ccccc1 408708176 OMOLLNIWTLSLSU-NSHDSACASA-N 248.326 1.431 0 40 BDAB CON(C)C(=O)c1cccc(Br)n1 35633091 QYLHAPYUYGPBKW-UHFFFAOYSA-N 245.076 1.478 0 40 BDAB Cc1cc(NC(=O)NC[C@@H](C)N(C)C)no1 31100412 RANKOVUZGXYLCH-SSDOTTSWSA-N 226.280 1.055 0 40 BDAB CC(C)(C)OC(=O)NC[C@H](CN)C(F)(F)F 216590013 IYVOWDZHVOJAMV-LURJTMIESA-N 242.241 1.648 0 40 BDAB CC(=O)Nc1ccccc1N1CCNCC1 73647911 GQOSSOMLRYHEIG-UHFFFAOYSA-N 219.288 1.055 0 40 BDAB CC(=O)N[C@H](Cc1ccccc1C)C(=O)O 5748408 LYWQZRDVHNINGB-LLVKDONJSA-N 221.256 1.127 0 40 BDAB N[C@@H]1CCC[C@H]1NCCc1cccs1 218874588 WJGVXTQYDKCYTE-GHMZBOCLSA-N 210.346 1.760 0 40 BDAB CC1=NCCN1C(=O)c1ccc(F)cc1 32647765 NYIIEFMUISUYIK-UHFFFAOYSA-N 206.220 1.700 0 40 BDAB Cc1nc(OC(C)C)c(C(=O)O)s1 218267657 ULPKJXIPLZGYSY-UHFFFAOYSA-N 201.247 1.937 0 40 BDAB CCOC(=O)[C@]12CC[C@@](C)([C@@H](O)[C@@H]1O)C2(C)C 216527204 JXVPXLUKVOOAKQ-VDUILEQBSA-N 242.315 1.098 0 40 BDAB COC[C@@H]1C[C@@]1(C(=O)O)c1ccccc1 72233319 AKJQYQQOUSQYDX-CMPLNLGQSA-N 206.241 1.675 0 40 BDAB O[C@@H](Cc1ccc(F)cc1)[C@@H]1CCCNC1 41242400 QEMFQKAVIRRLIK-YPMHNXCESA-N 223.291 1.729 0 40 BDAB CCN(CC)c1ccc(C(=O)O)c(C)n1 72221156 PPVFGPVGRUXTKY-UHFFFAOYSA-N 208.261 1.934 0 40 BDAB CC(=O)N1CCC(c2cncc(Cl)n2)CC1 72343902 USCUKVXHXXCMEL-UHFFFAOYSA-N 239.706 1.856 0 40 BDAB O=C(O)c1n[nH]c(C(F)F)c1C(F)F 225797909 CDXXGBOQXZAUEF-UHFFFAOYSA-N 212.102 1.983 0 40 BDAB CCNC(=O)[C@@H](C)Oc1cccc(OC)c1 41288505 CCNZWRKMHRTTCE-SECBINFHSA-N 223.272 1.599 0 40 BDAB COCCCOCC[C@H]1CCCNC1 42772105 IUODXMBACYHSIT-LLVKDONJSA-N 201.310 1.429 0 40 BDAB C[C@@H](C(=O)Nc1cccc(F)c1)S(C)(=O)=O 40106375 QIUMZVJYSAWOOK-ZETCQYMHSA-N 245.275 1.197 0 40 BDAB C[C@H]1C[C@](O)(c2ccccc2)[C@@H](C)CN1 226731463 QBPQEQQKSQOQBI-GMXVVIOVSA-N 205.301 1.892 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1 45952257 GXIZDMZCMPEBMZ-LLVKDONJSA-N 247.294 1.829 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1ccccc1C 96524840 FWCANCDIXGABLX-PWSUYJOCSA-N 241.356 1.818 0 40 BDAB CNS(=O)(=O)c1cccc(C)c1Cl 95986709 GTXSWVGBLUSDSA-UHFFFAOYSA-N 219.693 1.557 0 40 BDAB CC(C)NC(=O)NC[C@H]1COC2(CCCC2)O1 95459417 ABMXNAHGJJWYKL-JTQLQIEISA-N 242.319 1.380 0 40 BDAB CC[C@H]([C@@H](O)c1cccc(N)c1)S(C)(=O)=O 96519483 ICYLUXFYFQZOBA-MNOVXSKESA-N 243.328 1.125 0 40 BDAB COC(=O)c1cc(O)n2nc3ccccc3c2n1 95480063 ZCYASPSQPOBEOQ-UHFFFAOYSA-N 243.222 1.375 0 40 BDAB Oc1cccc(CNCc2ccn(CCF)n2)c1 256053561 RYGVMODVIMFDDU-UHFFFAOYSA-N 249.289 1.848 0 40 BDAB c1cc([C@@H]2CCN(Cc3cncs3)C2)[nH]n1 257321220 WAQIENMUJIUMLC-SECBINFHSA-N 234.328 1.856 0 40 BDAB CCOC(=O)c1c(N)ncn1CC1CC1 256050964 HEYINXRLPTYDDF-UHFFFAOYSA-N 209.249 1.052 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@H]1O 953114270 YFAUWRIIHXDPOT-HRDYMLBCSA-N 213.277 1.582 0 40 BDAB CC(C)N1CCN(C[C@H]2CCOC2)CC1 47705332 AJUIWUZYIHGESF-GFCCVEGCSA-N 212.337 1.049 0 40 BDAB CCOC1CC2(C1)C[C@@H]2C(=O)N1CCCO1 867317729 SYRYTRDIIATVKU-SQLBVSGCSA-N 225.288 1.356 0 40 BDAB CC(=O)c1ccc(F)c(S(C)(=O)=O)c1 169807109 KLXBYLWETFRWPT-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB O=C(Cc1cccc(O)c1)N(CCO)CC1CC1 95448248 UXPVNKZTVUBYJS-UHFFFAOYSA-N 249.310 1.166 0 40 BDAB NC(=O)[C@H]1CCCC[C@H]1NCC1CCC1 97103588 OJBJXYAEKWGPEK-WDEREUQCSA-N 210.321 1.420 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)c1cccnc1 1737765 KMEUHLQTEHKEQR-UWVGGRQHSA-N 220.272 1.331 0 40 BDAB COC[C@]1(c2ccccc2)C(=O)N(C)C(=O)N1C 5732033 ZEBSEPPCWXKZPC-ZDUSSCGKSA-N 248.282 1.052 0 40 BDAB Cc1n[nH]c(SCC(=O)C(C)(C)C)n1 11657512 WDDAOIMEAVIJBV-UHFFFAOYSA-N 213.306 1.820 0 40 BDAB CN1CCC[C@H]1CC(O)C[C@@H]1CCCN1C 15043520 UOJNOOLFFFFKNA-RYUDHWBXSA-N 226.364 1.316 0 40 BDAB in-vitro [O-][n+]1cc(-c2cccs2)[n+]([O-])c2ccccc21 16525020 WKKUCYYQZMJVGH-UHFFFAOYSA-N 244.275 1.835 0 40 BDAB CCOC(=O)C1(C2(C)OCCO2)CC1 150219960 OGHSQMOBCCVUNY-UHFFFAOYSA-N 200.234 1.093 0 40 BDAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C)cc1 205703605 MEACSYAMQNMVFY-AWEZNQCLSA-N 248.326 1.530 0 40 BDAB CC(C)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 257336749 YPVJVZNYNHCEIO-CHWSQXEVSA-N 221.300 1.519 0 40 BDAB O=C(Cn1cncn1)N1CCCc2ccccc21 32975302 JLECBUMWUGUHSK-UHFFFAOYSA-N 242.282 1.258 0 40 BDAB Cc1cccc(C)c1NC(=O)Cn1cncn1 32968966 WALCITZDHZCNLT-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB CNC(=O)[C@H]1CCCN(Cc2ccccc2)C1 38832075 KSPKXQPGGJTNJE-ZDUSSCGKSA-N 232.327 1.645 0 40 BDAB Cc1ccnc(OC2CN(C(C)(C)C)C2)n1 585650883 HCLHDVDZPNMMIK-UHFFFAOYSA-N 221.304 1.647 0 40 BDAB CNC(=O)c1cc(Cl)nc(Cl)c1 163081 AZLJPQVNQHOLEM-UHFFFAOYSA-N 205.044 1.748 0 40 BDAB N=c1nc2c(c[nH]1)Cc1ccccc1CC2 1857793551 LZCFJWLDTRKFLK-UHFFFAOYSA-N 211.268 1.579 0 40 BDAB CCOC(=O)c1cc(-c2nccnc2CC)on1 1857794024 WLRZWGHQYUSPRA-UHFFFAOYSA-N 247.254 1.871 0 40 BDAB O=C(c1cc2occc2[nH]1)N1CCCC1 89885111 ZEDNWIRRXQNODU-UHFFFAOYSA-N 204.229 1.997 0 40 BDAB CNC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CO2 407365 CZOXSUWRTCARQD-KLHWPWHYSA-N 209.289 1.328 0 40 BDAB O=P(O)(O)c1cccc2ccccc12 1593181 YOOYVODKUBZAPO-UHFFFAOYSA-N 208.153 1.643 0 40 BDAB CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O 1707332 RAFOHKSPUDGZPR-VOTSOKGWSA-N 224.260 1.105 0 40 BDAB in-man COC(=O)C1(C(=O)OC)[C@@H]2CC(C)=C(C)C[C@H]21 1727552 IPAFXIZSPBPLGB-NXEZZACHSA-N 238.283 1.695 0 40 BDAB CCNC(=O)[C@H](C(=O)OC)c1ccccc1 1733961 YTAPWLACGAQJDC-SNVBAGLBSA-N 221.256 1.079 0 40 BDAB N[C@@H](C(=O)O)c1cc(Br)ccc1F 3676898 LVTNZYPYXDVQNG-SSDOTTSWSA-N 248.051 1.673 0 40 BDAB CCNC(=O)CCSc1nc(C)cc(C)n1 4475505 OKVNFAWNIOMUME-UHFFFAOYSA-N 239.344 1.712 0 40 BDAB COc1cccc(C(=O)N2CCCC2)c1OC 496399 NPILKNNMZRNYBJ-UHFFFAOYSA-N 235.283 1.940 0 40 BDAB Cc1ccc([C@]2(C)NC(=O)NC2=O)c(C)c1 22215123 YZNZRMCEURBFOR-LBPRGKRZSA-N 218.256 1.358 0 40 BDAB in-vitro Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1 22475692 OJEYDUFEJWBQBG-UHFFFAOYSA-N 245.282 1.746 0 40 BDAB Sc1nnc(CN2CCCCCC2)o1 61722125 IKVLUDJXAAORSS-UHFFFAOYSA-N 213.306 1.734 0 40 BDAB NC[C@@H]1CCCc2ccc(C(=O)O)cc21 34361007 LKGWFUOURXQCFR-JTQLQIEISA-N 205.257 1.763 0 40 BDAB Cc1cnn(CCNCc2c[nH]nc2C)c1 105908433 IEDAEGGJHPZIBO-UHFFFAOYSA-N 219.292 1.013 0 40 BDAB CN(C)c1cccc(-c2nnc(N)o2)c1 34963604 CPYUORMIAPGDQY-UHFFFAOYSA-N 204.233 1.385 0 40 BDAB in-vitro COC(=O)CNC(=O)c1c(C)noc1C(C)C 35162374 BGFKZYLGJADOSG-UHFFFAOYSA-N 240.259 1.009 0 40 BDAB CC(C)(C)SCC(=O)N1CCC[C@H](O)C1 35187076 HUDJBMKYLYJBKR-VIFPVBQESA-N 231.361 1.501 0 40 BDAB CCNC(=O)Nc1ccccc1CC(=O)NC 44178523 WFWNJSMCSQWKBR-UHFFFAOYSA-N 235.287 1.117 0 40 BDAB COC(=O)CCNC(=O)c1ccc(F)cc1 35672000 HUZSKIWNOJVRKJ-UHFFFAOYSA-N 225.219 1.119 0 40 BDAB COc1ccc(C(=O)N2CCCO2)cc1OC 2011240 FGPUFXOHYFCMIN-UHFFFAOYSA-N 237.255 1.481 0 40 BDAB CC[C@H]1CCCCN1C(=O)c1ccn(C)c(=O)c1 58343923 UDEDCZHUPPHWSX-LBPRGKRZSA-N 248.326 1.790 0 40 BDAB CCOC(=O)CCc1nc(-c2ccco2)no1 58644700 YPNPCVWPWVNRRF-UHFFFAOYSA-N 236.227 1.825 0 40 BDAB N[C@@H]1CCOc2ccc(Cl)cc2C1=O 62622914 GXWYPDHTCKZBLF-MRVPVSSYSA-N 211.648 1.633 0 40 BDAB CCCC[C@H](NC(N)=O)C(=O)NC1CCCC1 49181533 ORRDAZIOWWLCJM-JTQLQIEISA-N 241.335 1.272 0 40 BDAB Cc1ccnc(NN)c1Br 118466131 HCNJNOGZNOKAJR-UHFFFAOYSA-N 202.055 1.438 0 40 BDAB c1ccc(C[C@H]2CN3CCC[C@@H]3CN2)cc1 39326112 FMZYVYGAYTZOHQ-UONOGXRCSA-N 216.328 1.665 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1N 21959518 IEHYRVIRCDGOET-PHIMTYICSA-N 248.326 1.827 0 40 BDAB Nc1ccccc1C(=O)NCc1ccncc1 4306891 XYRXCSKGDNXYQF-UHFFFAOYSA-N 227.267 1.594 0 40 BDAB O=C(NC1CC1)c1ccc(-n2cccn2)cc1 8981955 WPIHJMBUCZJIGS-UHFFFAOYSA-N 227.267 1.765 0 40 BDAB c1csc(CN[C@H]2CCc3ncnn3C2)c1 69521416 MDBFFVIZHUBUEK-VIFPVBQESA-N 234.328 1.444 0 40 BDAB CN(CCNC(=O)NCC1CC1)C1CCCC1 69583767 OSTRRNQXNNHNNT-UHFFFAOYSA-N 239.363 1.570 0 40 BDAB Nc1nc(-c2ccc3ccccc3n2)n[nH]1 19386600 GURVWVXUVNIUPA-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB OC[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 77989058 JKLUKVHATSDXCO-SECBINFHSA-N 232.287 1.167 0 40 BDAB O=C(O)Cc1cnccc1C(F)(F)F 82929124 YUZUMMPAYONDMB-UHFFFAOYSA-N 205.135 1.728 0 40 BDAB in-vitro Cc1cccc(Cl)c1S(N)(=O)=O 84193527 RPYMTSUCKIJOAK-UHFFFAOYSA-N 205.666 1.296 0 40 BDAB in-vitro COCCCOc1ccc(N(C)C(N)=O)cc1 97114852 PSLMVWRIIIRPPA-UHFFFAOYSA-N 238.287 1.617 0 40 BDAB CC(C)[C@H]1OCC[C@@H]1CNC(=O)[C@@H]1CCCO1 97165736 ICSHJGKGLCBBKU-GRYCIOLGSA-N 241.331 1.343 0 40 BDAB C[C@@H](NC(=O)c1sccc1C1CC1)C(N)=O 95956174 OTAAGZKLCXJDGO-ZCFIWIBFSA-N 238.312 1.229 0 40 BDAB COC(=O)c1cc(-c2nc3ccncc3[nH]2)c[nH]1 95976020 MGAWNHQGBSJOAZ-UHFFFAOYSA-N 242.238 1.740 0 40 BDAB CC[C@@H]1Oc2cc([C@H](C)N)ccc2NC1=O 74942066 VRQXDMHDNLLYPY-XVKPBYJWSA-N 220.272 1.816 0 40 BDAB in-vitro CC(=O)c1nc(O)ccc1Br 306551894 ATKSXRPKPHIOCX-UHFFFAOYSA-N 216.034 1.752 0 40 BDAB Clc1ccc2c(c1)OCC[C@]21COCCN1 306146023 ZORWLAHGFBVGEW-LBPRGKRZSA-N 239.702 1.938 0 40 BDAB NC1=NC(=S)N[C@@H](c2ccc(Cl)cc2)N1 34926922 FMJBIHNWRSQACR-ZETCQYMHSA-N 240.719 1.131 0 40 BDAB CCOC(=O)NC(=O)NCc1ccccc1 3844442 ZZLABCJZAWKQGQ-UHFFFAOYSA-N 222.244 1.642 0 40 BDAB biogenic Cc1ccc(CC(=O)N2CCOCC2)c(C)c1 74960067 HLPIVIKWMAVRPT-UHFFFAOYSA-N 233.311 1.705 0 40 BDAB COc1ccc2cc3c(nc2c1)N(N)CC3 36724586 PLVQEPYIPAPLCI-UHFFFAOYSA-N 215.256 1.480 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCNC[C@@H]1F 214097757 YFIXLOOYHRDQJF-BDAKNGLRSA-N 232.299 1.459 0 40 BDAB C[C@@](CO)(c1ccccc1)N1CCCC1 70453378 FICWVYFJKDWVGY-CYBMUJFWSA-N 205.301 1.990 0 40 BDAB CN1CCC(CC(=O)NCc2ccco2)CC1 74920907 MOCLBDZFIQVZLM-UHFFFAOYSA-N 236.315 1.628 0 40 BDAB c1ccc(-n2ncc(Cn3cccn3)n2)cc1 76062598 BAUZBEPXDNCCNA-UHFFFAOYSA-N 225.255 1.512 0 40 BDAB c1ccc(C[C@@H]2CN3CCC[C@H]3CN2)cc1 39957307 FMZYVYGAYTZOHQ-KGLIPLIRSA-N 216.328 1.665 0 40 BDAB Nc1ccc(NC(=O)c2cccc(O)c2)nc1 36904008 LGCSEVVIXLUSOZ-UHFFFAOYSA-N 229.239 1.622 0 40 BDAB CS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1cccc(Cl)c1 218421006 UGVPEMRDHWBYLJ-LPEHRKFASA-N 245.731 1.178 0 40 BDAB OCCc1cc([C@H]2CCN(CC3CC3)C2)n[nH]1 72383320 CJTJRNKWGCEBRH-NSHDSACASA-N 235.331 1.144 0 40 BDAB CCc1c(C(=O)NC)cnn1-c1ccccn1 48081261 YSEWKQBEBAQCBK-UHFFFAOYSA-N 230.271 1.189 0 40 BDAB C[C@H]1CCCN(c2nc(N)nc(Cl)n2)C1 42783600 USSLPSVVFDJENT-LURJTMIESA-N 227.699 1.344 0 40 BDAB COc1ccc([C@@H]2C[C@@H]2CN)cc1OC 41215822 RAUYVYKEMYHHJA-ZJUUUORDSA-N 207.273 1.766 0 40 BDAB C[C@@H](c1nccs1)N1CCC(N)CC1 43220351 MADQHCCOMNNOEM-QMMMGPOBSA-N 211.334 1.627 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1 197977953 WJJJKEZPTMPJLF-GHMZBOCLSA-N 223.247 1.556 0 40 BDAB Cc1ncc(C(=O)NC2CCCC2)cn1 222586317 AGZLPEYEUCRBTH-UHFFFAOYSA-N 205.261 1.457 0 40 BDAB CCN(CC)c1nc(SC)[nH]c(=O)c1C=O 224970035 RPFRLRYLBRWNIJ-UHFFFAOYSA-N 241.316 1.151 0 40 BDAB CC1(COc2ccc(C(=O)O)cc2F)COC1 98214151 KJINDCACIYIRJB-UHFFFAOYSA-N 240.230 1.939 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1cccc(C)c1 96510027 DSBWGBHVPHXVHW-NSHDSACASA-N 228.313 1.463 0 40 BDAB COc1ccc(O[C@@H]2CCCNC2)nc1 95483720 PGJYHNNFZJFDNQ-SNVBAGLBSA-N 208.261 1.221 0 40 BDAB Cc1nc2c(c(N3CC[C@H](N)C3)n1)CCCC2 96516909 DSWFTYHKSAYEQJ-JTQLQIEISA-N 232.331 1.201 0 40 BDAB CCc1cc(SCCOC)n2ncnc2n1 96436772 CSOUEUAWXRPMMU-UHFFFAOYSA-N 238.316 1.425 0 40 BDAB Nc1c(C2CCCCC2)nn(CCO)c1N 96527745 UMIODESXFBBPNR-UHFFFAOYSA-N 224.308 1.088 0 40 BDAB Cc1noc(C)c1CCN1CCCNCC1 96523658 CQNUCBGHUMYHRW-UHFFFAOYSA-N 223.320 1.129 0 40 BDAB Clc1cnc(SC[C@@H]2CCNC2)nc1 91366405 CAVLXDTVMQIMCL-SSDOTTSWSA-N 229.736 1.832 0 40 BDAB CCCC(=O)N1CCC2(CCCN2)CC1 96049366 JYVVELUNQTYVPG-UHFFFAOYSA-N 210.321 1.531 0 40 BDAB N[C@H]1CCCN(c2cc3c(nn2)CCCC3)C1 96516124 DLLVLRQLIBGLPE-NSHDSACASA-N 232.331 1.283 0 40 BDAB Clc1nccnc1OCC1CCNCC1 96529988 QZOOAAPPSXBBNK-UHFFFAOYSA-N 227.695 1.508 0 40 BDAB O=C(O)c1ccc(OCC(F)(F)F)o1 50907413 MQWKLOOOISDCSF-UHFFFAOYSA-N 210.107 1.919 0 40 BDAB CCN1CC(=O)N(c2cnn(C3CCC3)c2)C1=O 900139109 RJYAMANIDXSYKW-UHFFFAOYSA-N 248.286 1.397 0 40 BDAB COC(=O)[C@@]1(C)CCC2(C1)OCCO2 953033662 ZGJUPKFKHNXDMF-VIFPVBQESA-N 200.234 1.093 0 40 BDAB CC(C)(C)n1nnnc1-c1cccc(O)n1 685937959 DDOVBEVBUQPING-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB CCOC[C@@H](O)CSc1nncs1 68952015 ZAORFWWYORWTDY-ZCFIWIBFSA-N 220.319 1.028 0 40 BDAB Nc1ccc(OCC(F)(F)F)cc1N 59137273 PIUFPGOVDKIVEX-UHFFFAOYSA-N 206.167 1.792 0 40 BDAB CCS(=O)(=O)c1cccc(NCCCO)c1 95965295 GRKYABGWHXPQKW-UHFFFAOYSA-N 243.328 1.275 0 40 BDAB C[C@H](NCC[C@@H]1CCCN1C)C1CCOCC1 96492058 MTVSZIOPBPOQPB-JSGCOSHPSA-N 240.391 1.875 0 40 BDAB CC[C@](C)(CCO)NC(=O)c1ccccc1O 97047585 MNGJSVMVQAQVLL-CYBMUJFWSA-N 237.299 1.673 0 40 BDAB CCc1nnc(NC(=O)c2ccncc2)s1 1246783 DUKCNLYHMKHTAU-UHFFFAOYSA-N 234.284 1.748 0 40 BDAB CCOC(=O)N1[C@H]2CC[C@H]1[C@H](C)C(=O)C2 104227557 AJCNMJQJOPAWRI-CIUDSAMLSA-N 211.261 1.585 0 40 BDAB O=C1C=CC(=O)N1c1cccnc1Cl 162546 JVJJPDZQLVCNFU-UHFFFAOYSA-N 208.604 1.164 0 40 BDAB in-vitro COc1ccc(CCN2CC2)c(OC)c1OC 2559261 UJEPZQZMLZBVSD-UHFFFAOYSA-N 237.299 1.571 0 40 BDAB NC1CCN(c2ccnc3[nH]ccc23)CC1 29050809 ZFBACGKIDNXYRK-UHFFFAOYSA-N 216.288 1.490 0 40 BDAB in-vitro COC(=O)c1cc(Cl)c(O)cc1O 5997479 FWVVYIBOMRGUOT-UHFFFAOYSA-N 202.593 1.538 0 40 BDAB O=NN(CC(=O)O)c1ccc(Cl)cc1 5047826 QJXPOLSTGDPSGH-UHFFFAOYSA-N 214.608 1.912 0 40 BDAB COc1cc(/C=C2\NSNC2=O)ccc1O 5512567 GPJKKBNFINZWEH-DAXSKMNVSA-N 238.268 1.024 0 40 BDAB O=c1scnn1Cc1ccc(F)cc1 154345611 QIQFQPGVBSEJGQ-UHFFFAOYSA-N 210.233 1.492 0 40 BDAB COc1ccc(OC)c([C@@](C)(O)CC(=O)O)c1 1725049 VHGRDCUHRXFARQ-LBPRGKRZSA-N 240.255 1.386 0 40 BDAB CCOc1ccc(C(=O)NC)cc1OC 9973718 DJJCICNHQFSOAW-UHFFFAOYSA-N 209.245 1.454 0 40 BDAB COc1ccc(CNC(=O)[C@H]2C[C@H]2C(=O)O)cc1 37517406 FNGYZRSNAHPDCP-WDEREUQCSA-N 249.266 1.032 0 40 BDAB CS(=O)(=O)CCCOc1cccc(N)c1 38063852 ZPVBCAKUIMXOIN-UHFFFAOYSA-N 229.301 1.082 0 40 BDAB Cn1cc(CN2CCCC23CCNCC3)cn1 257708503 SAVKNCODGUFAPK-UHFFFAOYSA-N 234.347 1.138 0 40 BDAB CCNC(=O)N1CCC[C@H]2CN(C)CC[C@@H]21 95452820 SDPSGVJOTFDWEW-QWRGUYRKSA-N 225.336 1.132 0 40 BDAB COCCNC(=O)CSc1ccccc1C 40160748 GENPJBJYFVRHGO-UHFFFAOYSA-N 239.340 1.850 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2O 40435205 HDPGSWMTDGGUEB-CIUDSAMLSA-N 213.277 1.377 0 40 BDAB CCc1ccc(C(=O)N[C@@H](C)Cn2cccn2)o1 31402312 GUPZJTRFUUDIPB-JTQLQIEISA-N 247.298 1.857 0 40 BDAB C[C@@H](NC(=O)Cc1cccs1)[C@@H]1CCCO1 40508958 ZVXRENMKHPMRMH-KOLCDFICSA-N 239.340 1.974 0 40 BDAB CCCn1ccnc1S[C@@H](C)C(N)=O 11233478 IKBWWESBYHSZOI-ZETCQYMHSA-N 213.306 1.259 0 40 BDAB N=c1nc2c(c[nH]1)Cc1c(F)cccc1-2 1857793606 YTVPGAYRSXHWFR-UHFFFAOYSA-N 201.204 1.599 0 40 BDAB CC(C)[C@H]1CN(C(=O)[C@@H]2CCOC2)CCS1 89802111 KGZURUDMQCHGEA-GHMZBOCLSA-N 243.372 1.623 0 40 BDAB CC(=O)c1c(C)n(C)n(-c2ccccc2)c1=O 330036 PLESVVIVRNVEQP-UHFFFAOYSA-N 230.267 1.687 0 40 BDAB COC(=O)c1cn(Cc2ccccc2)nc1N 82297710 QYWXADCOJFOLRE-UHFFFAOYSA-N 231.255 1.300 0 40 BDAB Cc1n[nH]cc1CNCCc1ccccn1 36901495 DLJISMXYRSFALR-UHFFFAOYSA-N 216.288 1.445 0 40 BDAB CCOC(=O)CCC1(C)O[C@H](C)[C@@H](C)O1 1693675 RPXDJXMPUKYBNM-RKDXNWHRSA-N 216.277 1.870 0 40 BDAB CC(=O)OCC(=O)[C@H]1CCC=C[C@@H]1OC(C)=O 1731353 LQHMRQODXKSYHN-PWSUYJOCSA-N 240.255 1.017 0 40 BDAB Cc1ccccc1[C@H](C)NC(=O)C(C)(C)N 40925525 SLCNONBDSOGJET-JTQLQIEISA-N 220.316 1.910 0 40 BDAB OC[C@@H]1COc2ccc(Cl)cc2O1 4769556 UAPKPWQRKCZUEU-SSDOTTSWSA-N 200.621 1.472 0 40 BDAB CCN(CC)C(=O)[C@H]1Cc2ccccc2C(=O)O1 32674664 HZAWHXUMPNCTPN-GFCCVEGCSA-N 247.294 1.637 0 40 BDAB CCOc1cccc(CNc2nnnn2CC)c1 8340094 HSBUGNCYDOWSTD-UHFFFAOYSA-N 247.302 1.704 0 40 BDAB Cc1nnc(S[C@H](C)C(=O)O)s1 412426 GLGPJFLSHUJPNM-GSVOUGTGSA-N 204.276 1.412 0 40 BDAB COC(=O)CCC(=O)N1CCCc2ccccc21 493244 VADWOLRIQHJINT-UHFFFAOYSA-N 247.294 1.919 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc(F)cc1 2766205 IQKDVBNLQJETPN-UHFFFAOYSA-N 206.180 1.196 0 40 BDAB c1cc2c(cc1CN1CCNCC1)CCC2 52860934 FVJCHMFTMNEUHK-UHFFFAOYSA-N 216.328 1.581 0 40 BDAB in-vitro O=C([C@@H]1CCOC1)N1CC[C@@H]2CCCC[C@@H]21 89818705 MVWYBGNPMXDLIF-TUAOUCFPSA-N 223.316 1.814 0 40 BDAB O=C(Cn1cc(Cl)cn1)N1CCCCCC1 72015166 HHSAKEADWBZBCD-UHFFFAOYSA-N 241.722 1.939 0 40 BDAB COC(=O)C1=Cc2cccc(OC)c2OC1 1388079 PRQJRPILTBWKFA-UHFFFAOYSA-N 220.224 1.644 0 40 BDAB c1ccc(-n2nnnc2N2CCCC2)cc1 1351948 MDMMJYAEBRXUBE-UHFFFAOYSA-N 215.260 1.263 0 40 BDAB Nc1c2c(nn1-c1ccccc1)CNCC2 107299661 FZZGPTPTGHUAJB-UHFFFAOYSA-N 214.272 1.100 0 40 BDAB CCn1cc(CNc2ccn(C)n2)c(C)n1 20350957 HLEUPKMFYJRSOT-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CC(C)[C@@H](NS(C)(=O)=O)c1ccccn1 76834042 ZQORLHWSAZRDKU-SNVBAGLBSA-N 228.317 1.328 0 40 BDAB COc1cc(CO)cnc1Br 306738359 IPBSAPNBMDMZDK-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB CCN(CC)c1c(C(C)(C)C)c(=O)c1=O 2154107 RNMITNMDEITZAH-UHFFFAOYSA-N 209.289 1.426 0 40 BDAB C=CC(=O)Nc1cccc(C(=O)NC)c1 36334468 MVEBKDGMUVZVKP-UHFFFAOYSA-N 204.229 1.171 0 40 BDAB CC(C)NC(=O)c1nc2ccccc2c(=O)[nH]1 12875629 TWKSMQXQZXMNOA-UHFFFAOYSA-N 231.255 1.061 0 40 BDAB Cc1ccc(CC(=O)Nc2nc(C)no2)cn1 48734985 BRFOULFMQRCENV-UHFFFAOYSA-N 232.243 1.263 0 40 BDAB Cc1nn(CC2CC2)c(=O)n1-c1ccccc1F 4088838 NEZBLRCFLZUKNV-UHFFFAOYSA-N 247.273 1.892 0 40 BDAB C[C@H](NC(=O)Nc1ccccc1F)C(=O)O 5186399 PVVVHBHWSVNGFZ-LURJTMIESA-N 226.207 1.420 0 40 BDAB COC(=O)[C@H](C)N(C)Cc1ccc(C)cc1 49956409 SNYYQAQIJDJOQR-NSHDSACASA-N 221.300 1.988 0 40 BDAB COc1cccc(/C=C/C(=O)NCCC(=O)O)c1 16891038 DJAONBNMPBHYSV-AATRIKPKSA-N 249.266 1.299 0 40 BDAB CNC(=O)CCN1CC[C@H](c2ccccc2)C1 69894312 QHGZVHNNVZYXQB-ZDUSSCGKSA-N 232.327 1.612 0 40 BDAB Cc1cc2c(o1)CN1C(=O)CC[C@H]1[C@H]2O 62702369 CIPJQKSLNMSJQC-KWQFWETISA-N 207.229 1.126 0 40 BDAB CCCCCCSc1nnc(O)[nH]c1=O 17020189 ZFPJRLCQXKEIDD-UHFFFAOYSA-N 229.305 1.543 0 40 BDAB O=C(N1CCCCC1)C(F)(F)Br 5725575 LYWHFGULCWQURX-UHFFFAOYSA-N 242.063 1.987 0 40 BDAB Cc1[nH]c2ccccc2c1C(=O)N1CCOCC1 15630292 XRRVNMUFMXHGFZ-UHFFFAOYSA-N 244.294 1.949 0 40 BDAB c1ccc([C@@]23CCCN2CCCN3)cc1 19329191 NAKGVDHHANMIQD-CYBMUJFWSA-N 202.301 1.929 0 40 BDAB N[C@H](Cc1ccccc1)c1nnc2ccccn12 19516906 OLPQUYDZLAEHKJ-GFCCVEGCSA-N 238.294 1.972 0 40 BDAB CCC[C@@H](C)C(=O)N[C@H]1CCC(=O)N(C)C1 78841888 LGMASMLNYGFDQD-ZJUUUORDSA-N 226.320 1.160 0 40 BDAB O=C(O)c1ccccc1N1CCCCC1=O 19803946 JSLGWWWSTMZEOU-UHFFFAOYSA-N 219.240 1.902 0 40 BDAB C[C@H]1CC[C@H](N)CN1C(=O)OC(C)(C)C 84237591 ZKBBQGSSDAJNKG-IUCAKERBSA-N 214.309 1.733 0 40 BDAB C[C@H](NCCC(C)(C)C)[C@@H]1CN(C)CCO1 97103979 KXSABBSWPRZXQW-RYUDHWBXSA-N 228.380 1.731 0 40 BDAB C[C@H]1CC(NCC[S@](C)=O)C[C@H](C)C1 97229311 KQUZTVRCEOWKGT-GPCCPHFNSA-N 217.378 1.779 0 40 BDAB O=C(NCC(F)(F)F)Nc1cn[nH]c1 79442063 ONRRQMBKMLDZDK-UHFFFAOYSA-N 208.143 1.094 0 40 BDAB Cc1cc(F)ccc1N1CC(=O)CC1=O 86475430 ABEPVGVFAULIBV-UHFFFAOYSA-N 207.204 1.440 0 40 BDAB COc1c(O)ccc(C=O)c1OC(C)=O 39118494 LPIRKPUURBAMMR-UHFFFAOYSA-N 210.185 1.139 0 40 BDAB O=C1O[C@@]2(CCCNC2)c2ccccc21 66347993 TZVXKRQCQSKVAY-GFCCVEGCSA-N 203.241 1.436 0 40 BDAB c1cc(-c2nccn2C[C@H]2CCOC2)ccn1 77553763 XRCRBFOMPQGSNA-LLVKDONJSA-N 229.283 1.982 0 40 BDAB COc1cccc(Oc2nccnc2NN)c1 70451485 XHJDXSJQHCSAMN-UHFFFAOYSA-N 232.243 1.563 0 40 BDAB CCOCCO[C@@H]1CN[C@@H](C(C)C)C1 217862412 YDWZNYYNSUAFFI-WDEREUQCSA-N 201.310 1.426 0 40 BDAB CC(C)N(Cc1cccc(F)c1)C(=O)CN 76611691 GPPPQBNSNKJFIP-UHFFFAOYSA-N 224.279 1.521 0 40 BDAB O=C(O)c1cn(Cc2ccc(F)cc2)cn1 71522189 HFWRZHMTGUXNQY-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CO[C@H](C(=O)O)c1ccc2c(c1)CCO2 72233322 ASZDCIJXCHXGGY-JTQLQIEISA-N 208.213 1.394 0 40 BDAB CC(C)CN(C)c1ccc(C(=O)O)nn1 37461928 LSZPQERPBKXBKZ-UHFFFAOYSA-N 209.249 1.267 0 40 BDAB NCCCc1csc(-c2cnccn2)n1 218330340 ZQVGPGOXEAMJMG-UHFFFAOYSA-N 220.301 1.491 0 40 BDAB O=C(O)[C@@H](c1ccc(F)cc1)n1ccnc1 78074969 KOCJCEQCFCBYIB-SNVBAGLBSA-N 220.203 1.696 0 40 BDAB Cc1cccnc1-c1noc(CCC(=O)O)n1 43616199 GUSSGZSCPQUCHR-UHFFFAOYSA-N 233.227 1.457 0 40 BDAB COC(=O)c1nc(Cl)c(F)c(Cl)n1 87639107 BVDDAIMYERQXGF-UHFFFAOYSA-N 225.006 1.709 0 40 BDAB CCOC[C@@H](C)OC(=O)C1=COCCC1 190691289 ORARDLNMXPTWGC-SECBINFHSA-N 214.261 1.649 0 40 BDAB COc1ccc(OC)c(-n2cnc(C(=O)O)c2)c1 82553901 FFFDKNULLQXOHF-UHFFFAOYSA-N 248.238 1.588 0 40 BDAB CN(Cc1ccccc1)C1CCN(CCO)CC1 83318805 KADJOZPZGAUREF-UHFFFAOYSA-N 248.370 1.575 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 45958517 GHTPMPQGZOCZDW-VIFPVBQESA-N 225.288 1.341 0 40 BDAB CNC(=O)CSCC[C@H]1CCCCN1C 225446107 ZNPQFDXPINJAJN-SNVBAGLBSA-N 230.377 1.340 0 40 BDAB Nc1noc(Cc2ccc(F)c(F)c2)n1 87447562 XERHJAVVPHTSLX-UHFFFAOYSA-N 211.171 1.521 0 40 BDAB C=CS(=O)(=O)c1c(C)nn(CC)c1C 96524230 ZSDGNLDGFQNVJJ-UHFFFAOYSA-N 214.290 1.437 0 40 BDAB CCNC(=O)Nc1cc(Br)ccn1 98175380 LHPFGBOKXFCNLJ-UHFFFAOYSA-N 244.092 1.986 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)c1cccc(N)c1 96518012 UKLORXROYRXPNV-MRVPVSSYSA-N 241.312 1.275 0 40 BDAB CCNC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C 92760296 RGJJVDOSJLZELE-JTQLQIEISA-N 236.319 1.893 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)/C=C/c1ccco1 96419122 LZMJYWZYABBIHF-XIJCSBCJSA-N 235.283 1.929 0 40 BDAB CC[C@@H]1N(CC2CC2)CCC[C@]12CCC(=O)N2 96052408 APOXNSUADOHALW-JSGCOSHPSA-N 236.359 1.920 0 40 BDAB COCCCCn1c(C)nn(C(C)(C)C)c1=O 96502915 FELCCRDZFSAOLJ-UHFFFAOYSA-N 241.335 1.535 0 40 BDAB Clc1cnc(OCC2CCNCC2)nc1 95070055 HJYAQPGXISFKGD-UHFFFAOYSA-N 227.695 1.508 0 40 BDAB CC(C)n1ccnc1[C@@H](N)[C@H]1CCCOC1 242648992 RPJSBYXOKWUVIT-QWRGUYRKSA-N 223.320 1.890 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@H]1c1ccccc1F 256054379 WATCUMHQUXYMLA-MNOVXSKESA-N 220.247 1.199 0 40 BDAB Cn1cncc1-c1cccc(C2CCNCC2)n1 257277355 NXQOJBZMTDYSES-UHFFFAOYSA-N 242.326 1.949 0 40 BDAB Cn1nc(N)cc1COc1cccc(F)c1 257925961 OHGUCKAFWGACGA-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CCC(=O)O 299803657 LYRVASXGONPOPC-JGVFFNPUSA-N 247.291 1.125 0 40 BDAB COC(=O)c1ccc([C@@H]2CCCN2)cc1 44135338 LNBNESVEEVVAAW-NSHDSACASA-N 205.257 1.898 0 40 BDAB in-vitro CONC(=O)N1CC[C@H]1c1ccccc1 50097820 LELBUDIMAWKDAO-JTQLQIEISA-N 206.245 1.704 0 40 BDAB CN(CC(C)(C)C)C(=O)CNC(=O)C1CC1 84169820 XNTNXYDHGDBAEK-UHFFFAOYSA-N 226.320 1.017 0 40 BDAB C[C@@H]1CCC[C@@H](NCCOCCO)C1 8534393 CYJQGFVAZFPMCJ-GHMZBOCLSA-N 201.310 1.164 0 40 BDAB O=c1ncc(-c2nc3ccccc3[nH]2)c[nH]1 16525157 CJNOSEPQCKTKQM-UHFFFAOYSA-N 212.212 1.313 0 40 BDAB C/C=C\C(=O)OCC(C)COC(=O)/C=C\C 17158549 GHOJFEBWBWUGGN-PEPZGXQESA-N 226.272 1.861 0 40 BDAB Cc1nc2c([nH]1)CC[C@@H](C(=O)Nc1ccon1)C2 165491298 FSCXRTAYJKXCRE-MRVPVSSYSA-N 246.270 1.450 0 40 BDAB CO[C@H](C)C(=O)N[C@H]1CSC1(C)C 306708909 OKWKUQKFWMMNPT-RQJHMYQMSA-N 203.307 1.032 0 40 BDAB O=C(O)c1cnn(-c2ccc(F)cc2F)c1 19479899 WJPQZDCOLISRIF-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB in-vitro C[C@@H](Cc1ccsc1)NC(=O)[C@H]1CCOC1 69358112 VKKXPVLXYSVPNS-ONGXEEELSA-N 239.340 1.832 0 40 BDAB O=C(O)c1ccc(Cl)nc1C(=O)O 38530090 UZSYXDLIFFSYNQ-UHFFFAOYSA-N 201.565 1.131 0 40 BDAB in-vitro COc1ccccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 30954349 NLBFOYKVEBOUKS-GHMZBOCLSA-N 249.310 1.945 0 40 BDAB CC(C)n1cnnc1S[C@H]1C[C@H](C)OC1=O 40463004 KBXCPNRLVPCVLG-YUMQZZPRSA-N 241.316 1.655 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)c1cccs1 31391958 HBZNSSGFGIZHOD-VIFPVBQESA-N 235.312 1.763 0 40 BDAB CCn1cnnc1CNC(=O)C[C@@H]1C=CCC1 40535112 VUIXENKHFFMYGM-SNVBAGLBSA-N 234.303 1.271 0 40 BDAB O=C(O)c1cc2c(Br)ncnc2[nH]1 91302195 GJTZRAMZDFKZCN-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB CC(=O)CC(=O)c1cnn(-c2ccccc2)c1O 100923717 YDRRSIQFBNUWGJ-UHFFFAOYSA-N 244.250 1.740 0 40 BDAB O=C1C[C@H](c2ccc(F)cc2)n2ncnc2N1 122609 RPNHQICIRNQMCC-SECBINFHSA-N 232.218 1.349 0 40 BDAB COC(=O)[C@H]1CCc2nnc(-c3cccnc3)n21 1624531 LQSHBPSAYPMQOD-SECBINFHSA-N 244.254 1.000 0 40 BDAB CCOc1ccc(NC(C)=O)c(OC(C)=O)c1 1710688 NBWZETSFZXFSSM-UHFFFAOYSA-N 237.255 1.969 0 40 BDAB COC1=NS(=O)(=O)[C@H]2CCCCCC[C@@H]2O1 1711394 DKRNKMDTXCDBQE-IUCAKERBSA-N 247.316 1.440 0 40 BDAB Cc1cc(NCCO)nc(-c2ccccc2)n1 2584890 UFYXXAYLDSTKSJ-UHFFFAOYSA-N 229.283 1.856 0 40 BDAB CC(C)(C)C(=O)NC(C(=O)O)=C(Cl)Cl 3164820 FXKCSMHCDGNMEC-UHFFFAOYSA-N 240.086 1.880 0 40 BDAB NCCCOc1ccc(C(F)(F)F)cn1 51870658 ISDQAJKEWPOWEQ-UHFFFAOYSA-N 220.194 1.828 0 40 BDAB Brc1ccc(O[C@H]2CCNC2)nc1 51868429 XWIFUYNFGVIYON-QMMMGPOBSA-N 243.104 1.585 0 40 BDAB CCC1(CC)SC[C@@](C)(O)NC1=O 4897601 SGDOGXGRKJRYCM-MRVPVSSYSA-N 203.307 1.117 0 40 BDAB CCOc1ccc(NS(C)(=O)=O)cc1OC 32679031 DWRKHAHEWNHZJU-UHFFFAOYSA-N 245.300 1.465 0 40 BDAB N[C@H]1CCCN(C(=O)Cc2ccccc2F)C1 41028303 YLDYVVFTSFBOGJ-NSHDSACASA-N 236.290 1.318 0 40 BDAB N[C@@H]1CCN(Cc2ccccc2Cl)C1 22942114 WKYMUDUHJHLUHV-SNVBAGLBSA-N 210.708 1.873 0 40 BDAB CC(=O)c1ccccc1NC(=O)CN(C)C1CC1 23186748 RDLPBHUBTUMXOV-UHFFFAOYSA-N 246.310 1.922 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](C)[C@@H]2CN)n1C 70176118 RUUWUGZSRDDLGI-GWCFXTLKSA-N 249.358 1.533 0 40 BDAB Clc1cncc(OCC[C@H]2CCCNC2)n1 42774122 CYLKRCVAEHVKNR-SECBINFHSA-N 241.722 1.899 0 40 BDAB in-vitro CC(=O)NC(=S)Nc1cccnc1Cl 21595279 KGOBSXZNOXWSDY-UHFFFAOYSA-N 229.692 1.568 0 40 BDAB Brc1cnn([C@H]2CCNC2)c1 51783716 SPBLSBDLHRGAEG-ZETCQYMHSA-N 216.082 1.180 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1O2 110681728 GWSLMKCAQVDGLH-HJQYOEGKSA-N 238.331 1.746 0 40 BDAB O[C@@H]1C2C[C@H]3CN1C[C@H](C2)C31SCCS1 100716321 BXSFXQGZHZRCBE-LPEHRKFASA-N 243.397 1.453 0 40 BDAB O=C(O)C[C@H](O)c1ccc(Cl)cc1 34785707 NRRQHJBZRHOVAO-QMMMGPOBSA-N 200.621 1.848 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)NCc1cccc(C(N)=O)c1 25333167 MUWOWRKFHWTQLI-GZMMTYOYSA-N 232.283 1.058 0 40 BDAB CC[C@H](C)N(C)CCNC(=O)[C@H](C)SC 107320393 IVXSZLGTZKQMEC-UWVGGRQHSA-N 232.393 1.584 0 40 BDAB O=C(O)c1nccn1-c1cccc(F)c1 107376179 GSLRISIZVJVPQZ-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CCC(=O)Nc1ccc(-n2cnnn2)cc1 3396140 KCUNIIWTWZGOFF-UHFFFAOYSA-N 217.232 1.011 0 40 BDAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)C 36686619 NBQAEOUDASMJHM-KCJUWKMLSA-N 221.256 1.303 0 40 BDAB CSc1ccc(C[C@H](N)C(=O)O)cc1 3679853 CYPJHFKIGWANKM-VIFPVBQESA-N 211.286 1.363 0 40 BDAB in-vitro CCCNC(=O)c1c(C)nc2ccccn12 4025012 VNYSERBLKDFCAG-UHFFFAOYSA-N 217.272 1.783 0 40 BDAB Cc1cc(C=O)c(C)n1CCCN(C)C 13633465 DIJGFGPWSCMCCL-UHFFFAOYSA-N 208.305 1.869 0 40 BDAB COC(=O)[C@H]1CC(=O)c2sccc2C1 4668738 JGLXKWSISZFTKF-SSDOTTSWSA-N 210.254 1.666 0 40 BDAB CN(C)CCOc1ccc(N)cc1Cl 14629990 ICDRPBRANFERPO-UHFFFAOYSA-N 214.696 1.863 0 40 BDAB in-vitro COCCNS(=O)(=O)c1cc(C)ccc1C 5698313 HPEVLCRASIXYHE-UHFFFAOYSA-N 243.328 1.228 0 40 BDAB COC(=O)CNC(=O)N1CCCc2ccccc21 8991092 BSXLQKJAQVTMHZ-UHFFFAOYSA-N 248.282 1.322 0 40 BDAB O=C1C[C@H](c2cccs2)c2cn[nH]c2N1 15081885 WHIFYLJBLUMCKY-LURJTMIESA-N 219.269 1.945 0 40 BDAB Cc1cccc(C(=O)O[C@@H]2CCOC2=O)c1C 5860536 BXVWBGCIRKTSFS-LLVKDONJSA-N 234.251 1.776 0 40 BDAB O=C(NC1CCCCC1)[C@H]1CCCNC1 19408982 VFIIKPDGRULRPR-JTQLQIEISA-N 210.321 1.435 0 40 BDAB CCC(=O)N1CCCN(c2ccc(C)nn2)CC1 89941716 DJAXLQWQMGKMCZ-UHFFFAOYSA-N 248.330 1.234 0 40 BDAB CN(CC1CCC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O 84093988 GJULPFBKSSPPMM-NEPJUHHUSA-N 245.388 1.684 0 40 BDAB CCCCCN1CC(=O)NC12CCSCC2 97053023 YGDJXVSBYAXYCU-UHFFFAOYSA-N 242.388 1.832 0 40 BDAB CN(C)c1cccc(NC(=O)c2cscn2)n1 97081975 DZNLPZFPCVKDGK-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB Cc1cc(N[C@H](CO)C(C)(C)C)n2ncnc2n1 97237185 OPOZVOWGUAONSU-SECBINFHSA-N 249.318 1.252 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)cc1 95961811 VRDAPWUWOORNQN-RYUDHWBXSA-N 247.294 1.978 0 40 BDAB COC(=O)c1ccc2n[nH]c(C(=O)O)c2c1 89195909 LJJGPVJOUUPTSR-UHFFFAOYSA-N 220.184 1.048 0 40 BDAB CCOCc1c(Br)cnn1C 408715571 BTBFPLMVAIAAHA-UHFFFAOYSA-N 219.082 1.719 0 40 BDAB Cc1nc(N)c(N)c(C)c1Br 34746613 TZWGWIGUAUNESB-UHFFFAOYSA-N 216.082 1.625 0 40 BDAB C[C@H](C(=O)OC(C)(C)C)n1cc(C(=O)O)cn1 408717122 VYOYEOPTJNZIRF-SSDOTTSWSA-N 240.259 1.484 0 40 BDAB Cc1nonc1CN(C)c1ccccc1CO 521396520 OKXMXNHYXBTNMV-UHFFFAOYSA-N 233.271 1.507 0 40 BDAB CN(C)C(=O)[C@@H]1CCCN1c1cccc(N)c1 36132088 CIXKBIUWRCETQF-LBPRGKRZSA-N 233.315 1.326 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1cncs1 79422175 PWMWQTASOGEIBD-VIFPVBQESA-N 227.333 1.085 0 40 BDAB CC(=O)N1CCCC[C@H]1c1nc(C)cc(=O)[nH]1 72381455 SWWVIBPVRBTWMV-JTQLQIEISA-N 235.287 1.152 0 40 BDAB O=C(O)c1nccnc1N1CCCCC1 32005313 YVXJSFRBBSEDHV-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB C[C@H]1CCc2nnc(N3CC[C@@H](N)C3)cc2C1 217447194 XNNZPBZAFMQZCC-GXSJLCMTSA-N 232.331 1.139 0 40 BDAB COCCNc1cccc([C@@H]2CCCN2)n1 72386636 IHEPCZZSKYWUTM-JTQLQIEISA-N 221.304 1.564 0 40 BDAB Cc1[nH]c(=O)ccc1[C@H]1CCCCN1C=O 72218233 QVBSQCPTDQPARO-LLVKDONJSA-N 220.272 1.367 0 40 BDAB COC(=O)CC(=O)c1cc(F)ccc1F 49815566 KCHLRFJQPVAZEQ-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB COc1ccc([C@@H]2C[C@@H]2CN)c(OC)c1 41215841 RPNVHDCLEYPKNI-LDYMZIIASA-N 207.273 1.766 0 40 BDAB CC(C)c1ccc(-n2ncc(C(N)=O)c2N)cc1 85397868 FSSJKBMHKJAKFV-UHFFFAOYSA-N 244.298 1.677 0 40 BDAB Cc1ncc(C(=O)NCc2ccccc2)cn1 222586504 UBCVOJDDQOGFMM-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB COc1ccc(SCC(N)=O)cc1OC 196200686 UYVGBSITVRGZEM-UHFFFAOYSA-N 227.285 1.281 0 40 BDAB c1ccc(OCCO[C@H]2CCNC2)cc1 42775886 BPGICBLCBBOZHF-LBPRGKRZSA-N 207.273 1.444 0 40 BDAB CCOC(=O)CCc1cccc(C(=O)O)n1 228941296 VWZZWEFUHJGVTH-UHFFFAOYSA-N 223.228 1.276 0 40 BDAB COC(=O)c1oc(CN2CCOCC2)cc1C 46502163 BPFBVMTUTPTRGG-UHFFFAOYSA-N 239.271 1.207 0 40 BDAB Cc1ccc(NC[C@H]2CCCNC2)nc1 44503047 OMSRMQRNAHADTC-NSHDSACASA-N 205.305 1.802 0 40 BDAB CN(Cc1cccs1)C(=O)c1cc[nH]n1 42231132 JGTNCVOYHXIUNB-UHFFFAOYSA-N 221.285 1.743 0 40 BDAB O=C1Cc2cc(C(F)(F)F)ccc2C(=O)N1 36244071 ZFQQOWNUFXYQAL-UHFFFAOYSA-N 229.157 1.518 0 40 BDAB CC(C)CCC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 96054552 HGLOCGRPOJEAHV-TUAOUCFPSA-N 225.332 1.652 0 40 BDAB CS(=O)(=O)c1sc(N)nc1C1CC1 96532994 YBNDLSKTWMFBJO-UHFFFAOYSA-N 218.303 1.006 0 40 BDAB CN(C)C(=O)N[C@@H]1CCO[C@]2(CCSC2)C1 95970936 VQGHBEPIYVNQKQ-MWLCHTKSSA-N 244.360 1.312 0 40 BDAB COC(=O)CCCn1nc(Cl)cc1C 95094225 BHTLTJAMFKLPNR-UHFFFAOYSA-N 216.668 1.798 0 40 BDAB CCOC(=O)c1cc2cn(C)cc2cn1 96524224 SPRRFANWMZTQBY-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB COCC(=O)N1CCC[C@]2(C)NCCCC[C@H]12 257332241 XWJHLDPTYYLGLX-AAEUAGOBSA-N 240.347 1.156 0 40 BDAB CCn1cc(CNc2c(C)cnn2C)c(C)n1 256054986 YQYZUDKEZLVYBX-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB NC1(c2ccc(F)c(Cl)c2)COC1 259425550 ZGDSVCWRKUDTCK-UHFFFAOYSA-N 201.628 1.663 0 40 BDAB CCn1cc(CNc2nn(C)cc2C)c(C)n1 256054585 WXCDDCRVQUNRQV-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CC(C)(C)OC(=O)N1CCC[S@](=O)CC1 95931216 JCBIWZRDYQUYMK-OAHLLOKOSA-N 233.333 1.376 0 40 BDAB CC(C)(C)n1nnnc1-c1ccnc(O)c1 685938211 LSXQMZRGPKDYAB-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB CS(=O)(=O)NCCSc1cccs1 96409131 HGSALOZYNMIWMH-UHFFFAOYSA-N 237.371 1.389 0 40 BDAB COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)OC 606521869 VIHQCQCJHNQRNB-UTINFBMNSA-N 226.272 1.385 0 40 BDAB C[C@@H]1CN(C(=O)NC(C)(C)C)C[C@@H](C)O1 123309368 KNXYOFKTUVRVFE-RKDXNWHRSA-N 214.309 1.604 0 40 BDAB COC(=O)[C@H]1C[C](O)CN1C(=O)OC(C)(C)C 1560411819 GEZLYUVOAWZPMZ-MRVPVSSYSA-N 244.267 1.073 0 40 BDAB CSc1nnc(CNC(=O)c2ccccc2)o1 5107209 KHTJTPWSVDYKLB-UHFFFAOYSA-N 249.295 1.722 0 40 BDAB Nc1nnnn1-c1ccccc1-c1ccccc1 17024949 KACSDKZPDSNNEH-UHFFFAOYSA-N 237.266 1.912 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1cc(F)ccc1F 169180902 ZDSXJNYMKFEOBB-NOZJJQNGSA-N 241.281 1.868 0 40 BDAB CCn1ccc2ccnc(CC3CNC3)c21 205671793 UTYNTRYRLQSASX-UHFFFAOYSA-N 215.300 1.818 0 40 BDAB C[C@@H]1C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@@H]21 503863173 FSJKXTRSDQEWFT-FPMFFAJLSA-N 244.338 1.501 0 40 BDAB Cc1noc(CN2CCC[C@H](CF)C2)n1 880233704 DSQBVMZECRWGHY-SECBINFHSA-N 213.256 1.560 0 40 BDAB c1cncc(Oc2ccc(-n3cnnn3)cc2)c1 12374836 ROMKUURAICGLDI-UHFFFAOYSA-N 239.238 1.850 0 40 BDAB N#Cc1ccc(=Nc2ccc(F)cc2F)[nH]n1 396987664 AROSWFPGQSHHRM-UHFFFAOYSA-N 232.193 1.792 0 40 BDAB CCOC(=O)[C@@H]1CCc2ccc(O)cc2O1 38221478 KPXZTRUTSLXORO-JTQLQIEISA-N 222.240 1.649 0 40 BDAB in-vitro Cc1ccc(N(C)C(=O)CN)cc1Cl 20262010 LEQKHKXYITVVDM-UHFFFAOYSA-N 212.680 1.570 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)CC(C)C 40480800 DGRSTBAYQZQUNE-LLVKDONJSA-N 212.337 1.633 0 40 BDAB COC(=O)c1cc(-c2ccc(C)cn2)on1 1857794008 SISHLSINOYQFIV-UHFFFAOYSA-N 218.212 1.832 0 40 BDAB CC(C)(C)S(=O)(=O)c1ccccc1C(=O)O 312622 DMVRWIFNWLXYIP-UHFFFAOYSA-N 242.296 1.957 0 40 BDAB COc1ccc2c(c1)[C@@H]1OCCN[C@@H]1CC2 1611849 ZBQMPCXNGKZCPK-OLZOCXBDSA-N 219.284 1.671 0 40 BDAB CC(C)OCCSc1nc(N)cc(N)n1 32666668 YUBXIZXHYHVNTJ-UHFFFAOYSA-N 228.321 1.158 0 40 BDAB CON(C)C(=O)c1cccc2cn[nH]c12 32779846 APGVUGMDLHBFEV-UHFFFAOYSA-N 205.217 1.196 0 40 BDAB OCC(CO)Cc1c(F)cccc1Cl 57499694 JSHIGFSTMQDYGK-UHFFFAOYSA-N 218.655 1.622 0 40 BDAB FC(F)(F)CN1CCN[C@@H]2CCCC[C@H]21 114883837 HMXUITWZJXSEBR-RKDXNWHRSA-N 222.254 1.765 0 40 BDAB CN[C@@H]1CCCN([C@@H](C)c2cnccn2)C1 100266013 WZFJIVAORYKBMY-WDEREUQCSA-N 220.320 1.221 0 40 BDAB CNS(=O)(=O)c1ccc2c3c(cccc13)CC2 226862087 DMDMIHOBAWXWFJ-UHFFFAOYSA-N 247.319 1.847 0 40 BDAB C[C@@H](CN(C)Cc1ccccc1F)C(=O)O 42436821 BOPZGJTXDNREDG-VIFPVBQESA-N 225.263 1.978 0 40 BDAB C[C@@H](CN)[C@@H]1C(=O)N(C)c2ccccc21 100269664 IPQHZOJSZRPBRA-KWQFWETISA-N 204.273 1.341 0 40 BDAB CC(C)(N)c1n[nH]c(-c2cccs2)n1 54700140 LHYSLKYZJJLCJR-UHFFFAOYSA-N 208.290 1.727 0 40 BDAB COc1ccc2c(c1)S(=O)(=O)C(C)=C2N 100218823 QCJFSSGMWNMQCO-UHFFFAOYSA-N 225.269 1.130 0 40 BDAB Cc1ccccc1N1C(=O)CSCC1=O 1388246 SXITVAGDLNAWCL-UHFFFAOYSA-N 221.281 1.601 0 40 BDAB C[C@H](CO)NC(=O)Nc1cccc2cccnc12 43529288 HUNVCKRFLGASBG-SECBINFHSA-N 245.282 1.737 0 40 BDAB CCS(=O)(=O)c1cc(OC)c(OC)cc1C 69885332 RCBSEHBNEAXWHU-UHFFFAOYSA-N 244.312 1.806 0 40 BDAB CN1[C@H]2CC[C@H]1C(=O)N(Cc1ccccc1)C2=O 100103482 LAEFEQWBXJQNGP-RYUDHWBXSA-N 244.294 1.018 0 40 BDAB CCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O 3319027 JPWIWDRTZPWZIL-UHFFFAOYSA-N 247.250 1.781 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccoc2)[C@@H]1CN 69726325 LIUWQVYLSWVWKV-GXSJLCMTSA-N 222.288 1.479 0 40 BDAB Cn1cnnc1SCc1cn2ccccc2n1 13109893 JRLRKNDFGJANNP-UHFFFAOYSA-N 245.311 1.755 0 40 BDAB COC(=O)c1ccccc1[C@H]1CCCNC1 38539382 SGQRCLIEGTXDEC-JTQLQIEISA-N 219.284 1.940 0 40 BDAB in-vitro O=C(Cn1ccnc1)NC(=O)Nc1ccccc1 8746481 FCYPZYQHEWTMLM-UHFFFAOYSA-N 244.254 1.231 0 40 BDAB CCC(=O)N1CCCC[C@H]1c1nc(C)no1 67350537 VKCLOXVDMXOBMU-VIFPVBQESA-N 223.276 1.842 0 40 BDAB COc1ccc(C)cc1NCC(=O)NC1CC1 9379347 QCZCKYFOXLWJKB-UHFFFAOYSA-N 234.299 1.694 0 40 BDAB Brc1cccc([C@H]2CNCCO2)n1 96894379 ARHFXVNRCWUGHB-MRVPVSSYSA-N 243.104 1.505 0 40 BDAB Cc1nsc(NC(=O)c2cccnc2)n1 76067020 ASCOFSZCXVMQMH-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CO[C@H](CNC(=O)c1ccon1)C(C)(C)C 73212848 LMWCFUSBNUIMFZ-SECBINFHSA-N 226.276 1.466 0 40 BDAB COc1cc(OC2CC2)ccc1C(=O)O 95728466 MXAPSYLSINFFFR-UHFFFAOYSA-N 208.213 1.935 0 40 BDAB in-vitro OCCNCc1ccc(C(F)(F)F)cc1 20305884 AGUOXKRMLQRRSM-UHFFFAOYSA-N 219.206 1.787 0 40 BDAB Nc1nc2cc(-c3ccccc3)[nH]c2c(=O)[nH]1 39076450 RUXXEJGBWXSYIP-UHFFFAOYSA-N 226.239 1.500 0 40 BDAB CCN(CC)CCN1CCN[C@H]2CCCC[C@H]21 218830661 KWKSPPXNVDHOGF-UONOGXRCSA-N 239.407 1.545 0 40 BDAB CC(C)(C)OC(=O)[C@H]1Cn2c(cccc2=O)C1=O 1535644787 PBDLIKRVORAUSO-QMMMGPOBSA-N 249.266 1.003 0 40 BDAB CCNS(=O)(=O)c1cc(C)c(C(=O)O)s1 37238587 LCXYKJGIGWDGKY-UHFFFAOYSA-N 249.313 1.053 0 40 BDAB CCn1ccc(C(=O)NCCc2cccs2)n1 38549690 YRMPPCLKKHMTTA-UHFFFAOYSA-N 249.339 1.937 0 40 BDAB Nc1ncccc1[C@@H]1CCCCN1C=O 72212448 NGBLJXUHXDLBSC-JTQLQIEISA-N 205.261 1.347 0 40 BDAB CNC(=O)C[C@@H](c1ccccc1)[C@H]1CCCNC1 72208341 HVIYGSUTDMLSMT-KBPBESRZSA-N 246.354 1.906 0 40 BDAB CCSc1cc(C(=O)N(C)OC)ccn1 72016678 UNQZWUVGPGEWHD-UHFFFAOYSA-N 226.301 1.827 0 40 BDAB CN(CCN)C[C@@H]1CCN(Cc2ccccc2)C1 79393560 HMTWBNWPPYHXGB-HNNXBMFYSA-N 247.386 1.399 0 40 BDAB O=C(CCn1ccccc1=O)N1CCCCCC1 40512639 QNBHFCNGEYDUGR-UHFFFAOYSA-N 248.326 1.641 0 40 BDAB CC(C)(C)OC(=O)CC1CC(C(=O)O)C1 84253986 ZNUHNXJFVFZURM-UHFFFAOYSA-N 214.261 1.829 0 40 BDAB O=C(O)CN(CCc1ccccc1)[C@@H]1CCOC1 225455009 UPXDQQXVUBRLBX-CYBMUJFWSA-N 249.310 1.405 0 40 BDAB CN1C[C@@H](C(=O)NC2CC2)[C@@H](c2ccccc2)C1 226751645 RBQPCKGABHTGPA-ZIAGYGMSSA-N 244.338 1.610 0 40 BDAB CC(C)Oc1cccc(NS(C)(=O)=O)c1 197145003 CPMVBPSTFBTCNC-UHFFFAOYSA-N 229.301 1.845 0 40 BDAB Cc1nc(N(C)N)ccc1Br 199546126 AIGZNZFMMQKMGH-UHFFFAOYSA-N 216.082 1.462 0 40 BDAB O=C1O[C@]2(CCNC2)CN1c1ccccc1 140853570 AEEZWDXGGCTFOH-LBPRGKRZSA-N 218.256 1.375 0 40 BDAB CS(=O)(=O)c1c(-c2cccs2)n[nH]c1N 96527368 IKJXPHLSWHOIHN-UHFFFAOYSA-N 243.313 1.124 0 40 BDAB CC(C)(C)[C@H](CCO)NC(=O)c1ccccn1 97232630 VWJPSPJQWJTEQB-NSHDSACASA-N 236.315 1.609 0 40 BDAB N[C@H]1CCc2ncc(-c3ccsc3)n2C1 904740642 COLRCGLJTBXHSU-VIFPVBQESA-N 219.313 1.885 0 40 BDAB CN1CCN(CCOc2cccc(F)c2)CC1 57996647 SRQJTWPNIPVJNQ-UHFFFAOYSA-N 238.306 1.452 0 40 BDAB Cc1ccc(Br)cc1-c1nnn[nH]1 90413813 RPUZYTLWXFFEBJ-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB in-vitro CCOC(=O)C(=O)[C@@H]1C(=O)C(C)(C)C[C@@H]1C 100019017 VWHIMBJTHCMOOC-JGVFFNPUSA-N 226.272 1.370 0 40 BDAB O=C(O)[C@@H](O)c1cccc(OC(F)(F)F)c1 84379445 CANNFMISEMEBIT-ZETCQYMHSA-N 236.145 1.703 0 40 BDAB in-vitro CC(C)NC(=O)N1CC[C@]2(CCCO2)C1 96051038 BTYYTDROHOREME-LLVKDONJSA-N 212.293 1.359 0 40 BDAB Cc1cc(C(=O)N2C[C@@H]3C[C@@]3(N)C2)c(C)o1 106912657 HXMMFNOTPNBNPV-JOYOIKCWSA-N 220.272 1.070 0 40 BDAB C[C@H](NC1CSC1)C(=O)OC(C)(C)C 308652703 LVOHGAHXLLWPIA-ZETCQYMHSA-N 217.334 1.422 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CO)[C@H]2C[C@@H]21 258102011 XWYCDIFYBQURGO-BBBLOLIVSA-N 227.304 1.624 0 40 BDAB NCCC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12 5382573 ANAXOBVFBZOIQA-RYUDHWBXSA-N 240.347 1.143 0 40 BDAB biogenic,in-vitro Cc1c(C(N)=O)oc2c1C(=O)CC(C)(C)C2 16740286 HSVFUHDYRFKMKH-UHFFFAOYSA-N 221.256 1.842 0 40 BDAB CC(C)/C=C\C1(C(C)C)C(=O)NC(=O)NC1=O 16921274 NQSWPBYIWLEEIE-WAYWQWQTSA-N 238.287 1.207 0 40 BDAB O=C1c2ccccc2C[C@H]1[C@H]1CCCN1 19695370 ITATZIBCEDJSHE-NWDGAFQWSA-N 201.269 1.794 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@@](C)(CO)C1 306913581 PKRXUYDZTBMGSS-LLVKDONJSA-N 231.292 1.005 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)nn2)c(C)c1 20216583 NTFDWLPNIVYEEB-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(C)c(F)c1 3410685 IACPZZYAMALZLE-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB COCC(=O)Nc1ccc2c(c1)OCCCO2 25026855 MKEHOVJQBQYGEP-UHFFFAOYSA-N 237.255 1.433 0 40 BDAB O=C(NCC(F)(F)F)C1CC(F)(F)C1 440536517 UIFKRPXMBLVJSW-UHFFFAOYSA-N 217.137 1.710 0 40 BDAB Cc1oncc1C(=O)N[C@H](C)Cc1ccoc1 206697014 PULCOMFTMXQNID-MRVPVSSYSA-N 234.255 1.937 0 40 BDAB CCOC(=O)c1cccc(C(=O)C(=O)OC)c1 575362364 WOPDFCQBTPIWGZ-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@@H]1CN 26895813 GLFBPDDMMVIVQJ-AAEUAGOBSA-N 204.317 1.713 0 40 BDAB in-vitro C[C@@H](C(=O)NCc1ccco1)n1cccn1 40060196 UKQHQUPCVMCUTD-VIFPVBQESA-N 219.244 1.354 0 40 BDAB c1ccc2c(c1)nc(-c1ccncc1)n1nnnc21 125692 KFMXVFKZOUNNDK-UHFFFAOYSA-N 248.249 1.735 0 40 BDAB O=C(/C=C/c1ccco1)NCCCn1cccn1 45936547 WERNEIDPZVBTSY-AATRIKPKSA-N 245.282 1.696 0 40 BDAB CCOC(=O)[C@@H](C)C[C@H](C)C(=O)OCC 1609479 SATQNMXUZQUNEW-IUCAKERBSA-N 216.277 1.775 0 40 BDAB O=C(O)c1c(O)c2cc(Cl)ccc2oc1=O 1705114 LRQNIHYKHQPUSG-UHFFFAOYSA-N 240.598 1.850 0 40 BDAB CC1([C@@H](N)Cc2c[nH]c3ccccc23)OCCO1 2044836 LIIUBAAOXQOUJT-ZDUSSCGKSA-N 246.310 1.801 0 40 BDAB C[C@@H](O)CCc1nc2ccc(N)cc2[nH]1 333230 PKDKOMSASKISIZ-SSDOTTSWSA-N 205.261 1.459 0 40 BDAB F[C@@H]1CCNC[C@@]12CCN(Cc1ccco1)C2 107244621 MQMYWDNJWFITHN-CHWSQXEVSA-N 238.306 1.803 0 40 BDAB N=C(NCCOCC1CC1)NCc1ccccc1 69709939 ZMAMRIACOAPKKH-UHFFFAOYSA-N 247.342 1.727 0 40 BDAB Cc1cnc(C(=O)Nc2ncccc2C)cn1 21893465 JENSYLZROBSYCH-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB Cc1cnc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cn1 21898053 LPIQWOFEBLTDFZ-NXEZZACHSA-N 235.287 1.034 0 40 BDAB CC[C@@H]1CCCN(C(=O)C2(C(=O)O)CC2)C1 50291092 CQTLBUUITWOXSW-SECBINFHSA-N 225.288 1.500 0 40 BDAB CC(=O)NCc1cn2c(C)cccc2n1 68571582 DFRLKKSGVAVGBY-UHFFFAOYSA-N 203.245 1.279 0 40 BDAB CC(=O)N(C)[C@H](C(=O)O)c1ccc(F)cc1F 104240223 ABAAWKGHNUADRB-JTQLQIEISA-N 243.209 1.569 0 40 BDAB COc1ccc(C(=O)NCc2ccco2)nn1 56908086 SLYKLNYVBPYRIA-UHFFFAOYSA-N 233.227 1.008 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1ccc2c(c1)OCCO2 23481755 XPECYVKVEMWHCY-MWLCHTKSSA-N 247.294 1.730 0 40 BDAB COc1ccccc1CNc1nc(=O)c(C)n[nH]1 7996452 UMXQCNDQXFHHRV-UHFFFAOYSA-N 246.270 1.094 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2CCC[C@H](N)C2)[C@H](C)CO1 55087349 NSLQYSKWKOSMSS-KKOKHZNYSA-N 240.347 1.140 0 40 BDAB C[C@H](CNC(=O)c1c[nH]nn1)c1ccccc1 108284960 KAMUQDDTXCTFMN-SECBINFHSA-N 230.271 1.338 0 40 BDAB C[C@@H]1CCCN(C(=O)c2nccnc2N)CC1 68844805 ADQQDHYMMNQDLE-SECBINFHSA-N 234.303 1.321 0 40 BDAB O=C(N[C@@H]1CCNC1)c1cc2ccccc2o1 36286796 WRZBRBLVFCIYMT-SNVBAGLBSA-N 230.267 1.525 0 40 BDAB O=C(Nc1ccccc1)c1cnn2cccnc12 12923222 KXNWBBQHKZSDQL-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB C[C@H](C(=O)N(C)C)n1c(=O)oc2ccccc21 12918171 BLPKZEYTKZTNNQ-MRVPVSSYSA-N 234.255 1.244 0 40 BDAB Cn1nc(SCC(=O)O)sc1=S 3645005 UQTGXSUVDVXKIP-UHFFFAOYSA-N 222.316 1.388 0 40 BDAB C[S@](=O)C[C@@](O)(c1ccccc1)C1CC1 5433538 WBPPZNUDGOBNQP-IUODEOHRSA-N 224.325 1.663 0 40 BDAB Nc1nnc(CCOc2ccccc2)o1 19281442 VGHXQUSGYQGXDG-UHFFFAOYSA-N 205.217 1.273 0 40 BDAB in-vitro c1cnn(CCN2CCO[C@H]3CCCC[C@@H]32)c1 70694065 OWIXGMCLWKGGCH-STQMWFEESA-N 235.331 1.527 0 40 BDAB CC[C@@H](Cc1ccccc1)N(C)CC(N)=O 76040467 JJLWLDVOKZYMFP-LBPRGKRZSA-N 220.316 1.425 0 40 BDAB CCOC(=O)[C@@H]1CCCCN1CC(F)F 96525942 BDBLTZLKIMOLJH-QMMMGPOBSA-N 221.247 1.669 0 40 BDAB CC(C)(C)OC(=O)N1CC(N2CCCC2=O)C1 72267093 BEJHYAMGEUKMJA-UHFFFAOYSA-N 240.303 1.228 0 40 BDAB in-vitro Cc1ccc(C(=O)NCC(C)(C)C(N)=O)cc1C 77818946 ZTDLOCBYUPVLPS-UHFFFAOYSA-N 248.326 1.545 0 40 BDAB COc1ccccc1Nc1ncc(C)c(=O)n1N 408979652 NSRRUGBAHHONAM-UHFFFAOYSA-N 246.270 1.018 0 40 BDAB CC(C)OC[C@H](O)CN1C[C@@H](C)C[C@@H](C)C1 26466105 UNQYRDSDDCNSAO-FRRDWIJNSA-N 229.364 1.750 0 40 BDAB CCCCSc1ncc(C(=O)O)c(N)n1 20594877 SXXKWHUZYCQXAL-UHFFFAOYSA-N 227.289 1.649 0 40 BDAB Cc1occc1C(=O)N(CC(=O)O)CC1CC1 36884088 MNVNJRAHMVOYTJ-UHFFFAOYSA-N 237.255 1.525 0 40 BDAB O=C1CNc2ncc(Br)cc2N1 71485408 YUBCVDJYDUKAAJ-UHFFFAOYSA-N 228.049 1.208 0 40 BDAB CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1 73651986 RKSXBNIWPXOYBC-SECBINFHSA-N 214.309 1.605 0 40 BDAB Brc1ccnc([C@H]2CO2)c1 217529486 QHGIKAKNLGFPOL-SSDOTTSWSA-N 200.035 1.915 0 40 BDAB NC[C@@H](c1ccccc1)N1CC[C@H](C(=O)O)C1 35622864 NHLXFMCTHFWEAP-RYUDHWBXSA-N 234.299 1.093 0 40 BDAB O=C(C1CCOCC1)N1C[C@H]2CCC[C@@H]2C1 152750023 VWROHMCPPAIGDB-VXGBXAGGSA-N 223.316 1.672 0 40 BDAB COc1ncccc1CNC(=O)c1ccco1 30307586 SVZIMBZGBAPXHZ-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB COc1ccc(-c2nc(N)ns2)cc1 36294221 OIHLMLNHUBNHGW-UHFFFAOYSA-N 207.258 1.796 0 40 BDAB CCN(CC)[C@](C)(CC)[C@H](CN)CO 72210357 MLFOMDOARNOWFZ-GHMZBOCLSA-N 202.342 1.064 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(F)cc1Cl 44196900 NYAPFZMBTGOJDU-QMMMGPOBSA-N 217.627 1.954 0 40 BDAB CC[C@@H](O)CN[C@H](CC)c1c(C)nn(C)c1C 195561166 CXEJJYGMPCNZAE-VXGBXAGGSA-N 239.363 1.849 0 40 BDAB Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CNCC3 77259444 BHFOIZLTVUPLCP-UHFFFAOYSA-N 228.295 1.791 0 40 BDAB O=C(O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1 82164237 FQWHXFWCSTWEHH-BYPYZUCNSA-N 234.177 1.618 0 40 BDAB COc1ccc(OCc2nc([C@H](C)N)n[nH]2)cc1 95534654 AXJISTCVMRHFEB-QMMMGPOBSA-N 248.286 1.412 0 40 BDAB CCSC[C@H](C)N(C)CC(=O)N1CCCC1 96483383 HWAVZVUSWVFIER-NSHDSACASA-N 244.404 1.682 0 40 BDAB CCCS(=O)(=O)NC[C@@]1(C)CCCC[C@H]1O 96451105 LEKWQYSTPSWUPF-GHMZBOCLSA-N 249.376 1.257 0 40 BDAB O=S(=O)(C1CCCCC1)[C@@H]1CCNC1 95908518 PTDVVBVRCOJYLS-SNVBAGLBSA-N 217.334 1.096 0 40 BDAB Cn1nc2nccc(N)c2c1Br 95743523 UYEMFLMLPQXQHD-UHFFFAOYSA-N 227.065 1.313 0 40 BDAB CNc1nn(-c2ccc(C)c(C)c2)nc1C(=O)O 256048007 QCARHGCJVKPXBD-UHFFFAOYSA-N 246.270 1.624 0 40 BDAB N[C@@H](CO)Cc1ccc(Cl)cc1Cl 44463651 YAAHVYMDWVLVEW-MRVPVSSYSA-N 220.099 1.856 0 40 BDAB Cc1cc(NC(=O)N[C@@H](C)Cn2ccnc2)no1 47028547 YRHPUQPEAOZTQI-QMMMGPOBSA-N 249.274 1.390 0 40 BDAB CC(C)OC(=O)Cn1ncc(=O)c2ccccc21 49943099 VOKLHYDUCJTAEZ-UHFFFAOYSA-N 246.266 1.348 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC(F)C1 953062838 VIKMVBLQBMIBIN-RRQHEKLDSA-N 247.266 1.712 0 40 BDAB COc1cc(N(C)C[C@H]2CCCCO2)ncn1 269183857 VGZMHIVYZVTHQB-SNVBAGLBSA-N 237.303 1.491 0 40 BDAB FC(F)(F)C(F)(F)O[C@H]1CCNC1 91252390 AYIYFHYRAJPVIO-BYPYZUCNSA-N 205.126 1.520 0 40 BDAB COc1ccc2c(c1)-c1nc(N)ncc1CC2 80130062 LKBVQYLQSYYYCK-UHFFFAOYSA-N 227.267 1.833 0 40 BDAB O=C(O[C@H]1C=C[C@@H]2CO[C@@H]1O2)c1ccccc1 100020489 PCUIWYHIKRMCJR-NTZNESFSSA-N 232.235 1.523 0 40 BDAB CC(C)(C)n1ncc(S)c(Cl)c1=O 100003911 GLGQMFICPMIOHO-UHFFFAOYSA-N 218.709 1.940 0 40 BDAB in-vitro O=C(O)CN(C1CC1)C1Cc2ccccc2C1 83663396 JEBFESKGTANDNW-UHFFFAOYSA-N 231.295 1.703 0 40 BDAB O=C(O)[C@@H](O)C(F)(F)c1ccccc1 2386506 JCELIJYTLDZTOR-SSDOTTSWSA-N 202.156 1.224 0 40 BDAB CN1CC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]21 378448019 BHQQNCJJLHBONO-QWRGUYRKSA-N 240.347 1.948 0 40 BDAB NN[C@@H]1CCCN(Cc2ccccc2)C1 34963082 BXWRQAZUWGDOSR-GFCCVEGCSA-N 205.305 1.114 0 40 BDAB in-vitro O=C(O)CS(=O)(=O)Cc1ccccc1Cl 19505082 INKVPMMTJYDQQB-UHFFFAOYSA-N 248.687 1.339 0 40 BDAB CC(=O)NC[C@H](c1cccs1)N(C)C 36079465 PFZMGFYAVXXLHQ-SECBINFHSA-N 212.318 1.487 0 40 BDAB CSc1nc(Cl)c2[nH]c(=O)[nH]c2n1 5424956 RGITUXUFEAFXHJ-UHFFFAOYSA-N 216.653 1.022 0 40 BDAB CN(N=O)[C@H](CCCO)c1cccnc1 5140733 IIDMFFRDEFHWCJ-SNVBAGLBSA-N 209.249 1.508 0 40 BDAB in-vitro COc1ccc([C@@H]2NN=C3NC(=O)S[C@@H]32)cc1 5513968 NQVPTRDENBMXIQ-DTWKUNHWSA-N 249.295 1.478 0 40 BDAB Cn1c(-c2ccccc2)ns/c1=N\C#N 15444330 FHECVOVKWPDTPU-BENRWUELSA-N 216.269 1.530 0 40 BDAB Nc1nc(-c2ccccc2)nc(O)c1N=O 15924534 DFOUWTNXVWFGGD-UHFFFAOYSA-N 216.200 1.829 0 40 BDAB CN(C)C(=O)NCC(=O)c1ccccc1 18193819 SZROWCHDHBLVIH-UHFFFAOYSA-N 206.245 1.141 0 40 BDAB Cc1ccc(-c2nnc3sc(N)nn23)cc1 19772743 UUQUBMGQTWMYAN-UHFFFAOYSA-N 231.284 1.743 0 40 BDAB O=C(O)[C@H]1CS[C@@H](c2ccc(O)cc2)N1 85481 TWPYJYQNZHPNGQ-BDAKNGLRSA-N 225.269 1.180 0 40 BDAB biogenic,in-vitro CCNC(=O)CNC(=O)c1cccc(Cl)c1 5965717 WBRGJNGSHYWWOW-UHFFFAOYSA-N 240.690 1.206 0 40 BDAB COC(=O)c1ccc(N)c(OCC(F)(F)F)c1 37289898 OYZHTBVZZYAWAX-UHFFFAOYSA-N 249.188 1.997 0 40 BDAB in-vitro NC(=O)c1cccc(CNC(=O)c2ccoc2)c1 25333688 OOSICLZWOLUAEM-UHFFFAOYSA-N 244.250 1.309 0 40 BDAB CC(C)c1nc(C(=O)N2CC(CO)C2)cs1 96012152 ASUBLPWMFVWYCX-UHFFFAOYSA-N 240.328 1.331 0 40 BDAB C[C@H](O)/C=C/[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C 205413608 OJGKTHCXUFNMIQ-XRXKIVNCSA-N 228.332 1.472 0 40 BDAB biogenic,in-vitro CCCCC(=O)Nc1nnc2n1CCS2 21651425 JMPXBACLKCIMGX-UHFFFAOYSA-N 226.305 1.513 0 40 BDAB Cn1cnnc1SCCc1ccncc1 40465682 CMCOJNCNHAJPAU-UHFFFAOYSA-N 220.301 1.545 0 40 BDAB CCN(CC)C(=O)Cn1c(=O)oc2ccccc21 51737 BYHXYXNKUQKOLT-UHFFFAOYSA-N 248.282 1.463 0 40 BDAB biogenic CCCC(=O)n1nc(-c2ccccc2)nc1N 350117 BZLRZNISTORZEP-UHFFFAOYSA-N 230.271 1.968 0 40 BDAB Nc1nncc(-c2ccc(OC(F)F)cc2)n1 36905137 PFMAPGSSGCWCJF-UHFFFAOYSA-N 238.197 1.722 0 40 BDAB in-vitro N=C(N)c1ccnc(Oc2cccnc2)c1 36904262 VGQNUUDCNWKMOS-UHFFFAOYSA-N 214.228 1.553 0 40 BDAB in-vitro NC(=O)C(C(N)=O)[C@H]1CCCCc2ccccc21 1701414 OIDZWCSAOJBWNU-NSHDSACASA-N 246.310 1.083 0 40 BDAB CN(Cc1ccncc1)C(=O)[C@@H]1CCCO1 46046243 XGLJQBDPYDXEGQ-NSHDSACASA-N 220.272 1.219 0 40 BDAB CC1=NN(C)C(=O)[C@@H]1C(=O)Nc1ccccc1F 101825838 PNCRXBBCTGLEII-JTQLQIEISA-N 249.245 1.228 0 40 BDAB CNC(=O)c1ccc(OCc2nc(C)no2)cc1 32783181 CWLQCIOSCWPMKX-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB O=C(O)C(F)(F)Sc1ccccn1 59457503 FWDLQPMCAHQYLV-UHFFFAOYSA-N 205.185 1.851 0 40 BDAB COCC(=O)NCCOc1cccc(C)c1 57026681 WXLQHUUWPCROHY-UHFFFAOYSA-N 223.272 1.136 0 40 BDAB COC[C@@H](C)NCCCOC[C@@H]1CCCO1 53172626 WUPGOMGSIRFYKF-NEPJUHHUSA-N 231.336 1.197 0 40 BDAB Cc1cc(C(=O)NCCn2ccnc2)c(C)s1 41904547 GTZWBRLEHKJHOE-UHFFFAOYSA-N 249.339 1.991 0 40 BDAB C[C@H]1CCCN(CCNC(=O)c2cccnc2)C1 46880384 SLXCAOCEZOZZPW-LBPRGKRZSA-N 247.342 1.543 0 40 BDAB Cc1ccc(CCC(=O)Nc2nc[nH]n2)cc1 23141367 URMFLZHFYLOJRG-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB COC(=O)[C@@H]1CN[C@@H](c2ccccc2)C1 102732818 FANZXFOPODODBE-WDEREUQCSA-N 205.257 1.510 0 40 BDAB C[C@H]1CN(C(=O)c2ccco2)C[C@@H](C)O1 12410439 RBAWFCACMYPMQX-DTORHVGOSA-N 209.245 1.529 0 40 BDAB O=C(Cc1ccccc1)NCCCn1cccn1 28573375 XVKMKPYSOMXFBI-UHFFFAOYSA-N 243.310 1.632 0 40 BDAB CCCNc1nc(NCCC)nc(OC)n1 3085891 LSYZOYQTEFTLFS-UHFFFAOYSA-N 225.296 1.524 0 40 BDAB O=c1c2nnsc2ncn1Cc1ccccc1 1416794 BINMUUIWECMGMZ-UHFFFAOYSA-N 244.279 1.296 0 40 BDAB O=C(N[C@@H]1CC[C@H]1C(=O)O)OCc1ccccc1 1767985 ZNRUEEQIUVKKBL-GHMZBOCLSA-N 249.266 1.776 0 40 BDAB CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100316268 MYVFYVDFTPQNBY-NAKRPEOUSA-N 219.284 1.594 0 40 BDAB CN(C)C(=O)COc1ncnc2ccccc12 3266493 VBDUJNYUYHWXRC-UHFFFAOYSA-N 231.255 1.097 0 40 BDAB COc1ccc(NC(=O)[C@@H](C)NC(C)=O)cc1 25380555 QHDKJYCXNYCSFV-MRVPVSSYSA-N 236.271 1.158 0 40 BDAB Cn1c(=O)c(C(=O)O)c(Cl)c2ccccc21 59175131 GLGXBPBPRWWXJA-UHFFFAOYSA-N 237.642 1.890 0 40 BDAB CN(C)C(=O)[C@@H]1COc2ccccc2C1 12987485 KALYWWSAHMRRQE-JTQLQIEISA-N 205.257 1.326 0 40 BDAB O=C(O)c1ccn(Cn2cnc3ccccc32)n1 3656808 SGNVCALOHVBXNR-UHFFFAOYSA-N 242.238 1.437 0 40 BDAB Fc1ccc2c(c1)CC[C@]21COCCN1 306145730 OSFOGHVKUKJGSU-LBPRGKRZSA-N 207.248 1.587 0 40 BDAB Cn1cc(CN[C@@H](CO)Cc2ccccc2)cn1 63218476 BVIABTUPQVWMGT-CQSZACIVSA-N 245.326 1.113 0 40 BDAB Cc1ccc(CNC(=O)CC[C@H]2CCCO2)cn1 49200721 UAKCQISZERDJAP-CYBMUJFWSA-N 248.326 1.965 0 40 BDAB CCO[C@H](C)c1noc(-c2cnsn2)n1 89985597 FNMXUGHGBQLWMK-RXMQYKEDSA-N 226.261 1.686 0 40 BDAB COCC(=O)N1CCC[C@@H](C(F)(F)F)C1 70242446 ULPDABWFTSQHHM-SSDOTTSWSA-N 225.210 1.434 0 40 BDAB CCCCS(=O)(=O)NCc1ccccn1 13947772 VDDNFMMSOFHJRG-UHFFFAOYSA-N 228.317 1.301 0 40 BDAB CS(=O)(=O)c1ccc(N)cc1C(F)F 82564940 MAIFMIFCQAAVRF-UHFFFAOYSA-N 221.228 1.610 0 40 BDAB in-vitro C[C@H]1CN(Cc2cn3ccccc3n2)C[C@H](C)O1 14194840 UFKJQLKVAHXECF-RYUDHWBXSA-N 245.326 1.944 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(Cl)cc1 6626391 SFAIJGZFZQBGLO-GHMZBOCLSA-N 239.702 1.816 0 40 BDAB CNC(=O)NC(=O)[C@H](C)SC1CCCC1 4877372 PGXJYIKXRDDILR-ZETCQYMHSA-N 230.333 1.506 0 40 BDAB CCOC(=O)c1ccn([C@@H](C)CC(=O)O)n1 408717238 XGEDEXMTLYBDTE-ZETCQYMHSA-N 226.232 1.096 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(C)c(C)c1 7643607 FLCYAXDMZMUIEE-LLVKDONJSA-N 248.326 1.558 0 40 BDAB O=C1Nc2ccccc2CN1C1CNC1 83351157 OYZRDGBOCXDONT-UHFFFAOYSA-N 203.245 1.006 0 40 BDAB O=C(O)CCCN1CCc2ccccc2CC1 83663525 GKHNUAIGMCALFT-UHFFFAOYSA-N 233.311 1.952 0 40 BDAB CC[C@@H](O)[C@@H]1CCCCN1C(=O)NC1CC1 71908601 SOVOLJBDVLEHGB-WDEREUQCSA-N 226.320 1.484 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)NCC1(C2CC2)CC1 97036832 DJJHIOCAVIZSMB-RKDXNWHRSA-N 223.272 1.014 0 40 BDAB O=C1CCN([C@@H]2CCc3ccccc3C2)C(=O)N1 94204303 CEABFVBXTAMPES-GFCCVEGCSA-N 244.294 1.486 0 40 BDAB CC(C)OCCCC(=O)Nc1cnccn1 97146104 YUTYXNMKSFRPMY-UHFFFAOYSA-N 223.276 1.620 0 40 BDAB C[C@@H]1CCCC[C@@H]1NCCN(C)S(C)(=O)=O 97163485 MYUBUYJMUYMNBT-MNOVXSKESA-N 248.392 1.046 0 40 BDAB C[C@@H]1C[C@H]1COC(=O)c1ccc2nnn(C)c2c1 97112966 UENGACHRHQMXDF-SCZZXKLOSA-N 245.282 1.781 0 40 BDAB COCc1cccc(N[C@@H](C)Cn2cccn2)n1 95997091 SELZSBBZFUEOSF-NSHDSACASA-N 246.314 1.925 0 40 BDAB Cc1nnnn1Cc1nc2ccccc2o1 95965681 YLOLQIXULACBCO-UHFFFAOYSA-N 215.216 1.171 0 40 BDAB C[C@H]1CN(C[C@@H]2Cc3ccccc3O2)CCN1 86146973 XFGZKUBJKGYUOB-AAEUAGOBSA-N 232.327 1.284 0 40 BDAB Cc1cc(CN2CC[C@H]3CC[C@@H](C2)N3C)no1 74996929 MNPPUVIAYSPDMQ-OLZOCXBDSA-N 235.331 1.652 0 40 BDAB O=c1cc(C2CCC2)ncn1Cc1ccccn1 89705061 UACRCUKXFPSFJA-UHFFFAOYSA-N 241.294 1.954 0 40 BDAB CC(C)CNC(=O)COc1ccc(CN)cc1 21954641 OZGSZBOFKIYKIN-UHFFFAOYSA-N 236.315 1.296 0 40 BDAB CCCN(CCC)C(=O)c1cc(N)n(CC)n1 408715828 FIMPWXAOZXQIBR-UHFFFAOYSA-N 238.335 1.747 0 40 BDAB CCCCCOCc1c(CN)cnn1C 408715831 FITGUZJBFVTFQY-UHFFFAOYSA-N 211.309 1.586 0 40 BDAB CCN(CC)c1ccc(-n2cnnc2)cc1N 70461779 ZXEQCIGBARBBEH-UHFFFAOYSA-N 231.303 1.696 0 40 BDAB CN1CCC(CC(=O)NCc2ccccn2)CC1 74920921 GNRPGRBXANQZOA-UHFFFAOYSA-N 247.342 1.430 0 40 BDAB Cc1cc(N)c(Cl)cc1-n1cnnc1 70461691 RVRGNMVEHYSDIS-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB Cn1cc(CN2CCC[C@@H]2c2cc[nH]n2)cn1 72381899 BKYKJHFHQNOBFK-GFCCVEGCSA-N 231.303 1.480 0 40 BDAB Cc1cc(Br)cn2c(CO)cnc12 34458185 VHHVGHRVDFCSPP-UHFFFAOYSA-N 241.088 1.898 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)nn2C)cc1 72338246 VJAQNGCDPXHRLP-UHFFFAOYSA-N 230.271 1.563 0 40 BDAB CC(C)N(C(=O)CN)[C@H]1CCCC[C@H]1N(C)C 79407004 REBNPYJAAIJZKA-NEPJUHHUSA-N 241.379 1.055 0 40 BDAB Cc1nc(-c2cccs2)n(O)c1C(=O)O 75394512 MYOWSMOSTUJFCH-UHFFFAOYSA-N 224.241 1.856 0 40 BDAB CN(C)c1c(N)cc(C(=O)O)cc1Cl 70462203 NOEYIBLTJYFRMB-UHFFFAOYSA-N 214.652 1.686 0 40 BDAB CN(C)C(=O)CSc1cnnc2ccccc12 46087276 VXTHDGMQAHSZBP-UHFFFAOYSA-N 247.323 1.810 0 40 BDAB O=C(O)[C@H]1CNCc2cc(Cl)ccc21 82806850 YVHHAPJAMFOUCT-VIFPVBQESA-N 211.648 1.611 0 40 BDAB Cc1cc(C=O)c(C)n1CCn1cccn1 42541473 QNLLTHAMBOHTOK-UHFFFAOYSA-N 217.272 1.814 0 40 BDAB OC[C@@H](c1cccnc1)N1CCCCC1 41215099 HHZLWFMZJAHOPV-LBPRGKRZSA-N 206.289 1.601 0 40 BDAB COC(=O)c1cc(Cl)cc2c1NC(=O)C2 199795866 NDFDSSJKUFAZCD-UHFFFAOYSA-N 225.631 1.621 0 40 BDAB CC(C)NC(=O)Cn1ccc(=O)c2ccccc21 49375431 SVJVQCYEEOVEAF-UHFFFAOYSA-N 244.294 1.526 0 40 BDAB COC(=O)c1ccc(C(=O)c2ccco2)o1 85394433 FBTBJYNIDFHXPT-UHFFFAOYSA-N 220.180 1.890 0 40 BDAB CN(CC[C@H]1CCCN1)C(=O)OC(C)(C)C 199825941 QNINVVQVKZJBLQ-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB C[C@H](CO)c1ccc2c(c1)OCCCO2 41217265 ZYIGARIBZMOAAH-SECBINFHSA-N 208.257 1.944 0 40 BDAB CN1CCC[C@@H](C(=O)N(C)Cc2ccccc2)C1 82306433 WIVOJBVVEWEYMI-CQSZACIVSA-N 246.354 1.987 0 40 BDAB O=C(N[C@H]1CCC[C@H]1F)c1cnccn1 335865590 QMCUDDFDNVPOBP-SFYZADRCSA-N 209.224 1.097 0 40 BDAB COC[C@H]1CN(CC2CC2)Cc2cnn(C)c21 96060040 WDBXMSQOAHALNS-GFCCVEGCSA-N 235.331 1.376 0 40 BDAB COc1cccc([C@H](O)C(F)(F)F)n1 234889416 PHXRXVPZRZDEAK-ZETCQYMHSA-N 207.151 1.686 0 40 BDAB in-vitro COC(=O)c1cc(N)c(N)cc1Br 142917891 IOIDPHAWZGSPNE-UHFFFAOYSA-N 245.076 1.400 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)c1cc(Cl)ncn1 95630146 YMCQTMORTYVLMS-QMMMGPOBSA-N 243.694 1.472 0 40 BDAB O=C(NC1CCOCC1)N1CC=CCC1 245108379 SUGVEXMGHYBYED-UHFFFAOYSA-N 210.277 1.137 0 40 BDAB O[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 245204742 GRNDIXAFZQOWOE-XQQFMLRXSA-N 203.285 1.642 0 40 BDAB CNCc1ccccc1C1CCNCC1 669369784 JGVVMZJXTRBLON-UHFFFAOYSA-N 204.317 1.873 0 40 BDAB CCOc1cccc(OCC)c1CC(N)=O 685937772 QGMWSTHNMBLKLQ-UHFFFAOYSA-N 223.272 1.512 0 40 BDAB O=c1[nH]c(-c2ccccn2)nc2c1CCC2 42401145 ZNIZXJGXUOXDQR-UHFFFAOYSA-N 213.240 1.321 0 40 BDAB in-vitro O=C(NCCc1ccccn1)Nc1cn[nH]c1 65415559 LRMBPXBCRIVPQX-UHFFFAOYSA-N 231.259 1.169 0 40 BDAB CCOc1ccc2n[nH]c(C(=O)O)c2c1 76640158 UOLRMYYOAHOUON-UHFFFAOYSA-N 206.201 1.660 0 40 BDAB CC(C)(C)n1nccc1Nc1cncc(CO)n1 91301735 FNEJMGNXGHLKON-UHFFFAOYSA-N 247.302 1.664 0 40 BDAB Cc1nsc(N[C@H]2CCN(C(C)C)C2=O)n1 96429512 MMLIEPVGEBYCTC-QMMMGPOBSA-N 240.332 1.268 0 40 BDAB Cc1cc(C)c(N(CCO)CCO)cc1C 1562719 NQKYLVWRHRNAAM-UHFFFAOYSA-N 223.316 1.403 0 40 BDAB CCCCN1CCC[C@H](OC(=O)N(C)C)C1 1731653 AYIQFLMDFJEPKW-NSHDSACASA-N 228.336 1.949 0 40 BDAB C[C@H](C(=O)O)[C@H](C)C(=O)Nc1ccccc1 1712651 OYYYRYNSDZRWQC-IUCAKERBSA-N 221.256 1.982 0 40 BDAB Cc1cc(CNC(=O)c2ccccc2)ncn1 585360117 VYFCPPXQVZSJKM-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2 33961869 OCKIPDMKGPYYJS-ZDUSSCGKSA-N 216.284 1.481 0 40 BDAB investigational C[C@@]1(C(=O)O)CC(Cl)=CC[C@H]1C(=O)O 5014650 CPEAUYHJHFGAAP-IMTBSYHQSA-N 218.636 1.695 0 40 BDAB O=C(Nc1ccccc1)C(=O)Nc1ccccn1 5042510 QIIUXNWXFMRHBQ-UHFFFAOYSA-N 241.250 1.659 0 40 BDAB C[C@H]1CN(C(=O)COc2ccccc2)C[C@@H](C)O1 12410443 NNMUVIPGHLMIHT-TXEJJXNPSA-N 249.310 1.701 0 40 BDAB COc1ccc2nc(C(=O)O)c(C(=O)O)nc2c1 16227797 LXSKIKIKMANAMC-UHFFFAOYSA-N 248.194 1.035 0 40 BDAB Cc1cc(N(C)C)nc([C@]2(C)CCCNC2)n1 205684499 GQCKTAZWTAZLOL-CYBMUJFWSA-N 234.347 1.492 0 40 BDAB Cc1nc(NC(=O)c2ccc3nccn3c2)n[nH]1 68389749 SDJQZGANUPAOHV-UHFFFAOYSA-N 242.242 1.013 0 40 BDAB Cc1ccnc(OC[C@H]2CCCN2C)c1 113813170 ICJGCDWEYSGPPQ-LLVKDONJSA-N 206.289 1.863 0 40 BDAB O=Cc1ccc(OCC(=O)NC2CC2)cc1 10966923 BOPYCAYROHNYSX-UHFFFAOYSA-N 219.240 1.157 0 40 BDAB COC(=O)N(C)CC(=O)Nc1ccccc1C 40089867 LMANCGVETQAGRJ-UHFFFAOYSA-N 236.271 1.632 0 40 BDAB CCN(Cc1ccccc1)C(=O)N1CCOCC1 30249 UQJASDYKBRMKEI-UHFFFAOYSA-N 248.326 1.961 0 40 BDAB CC(C)(C)CC(=O)NCCNc1cnccn1 40512314 KUQBZNSDGBTSRC-UHFFFAOYSA-N 236.319 1.441 0 40 BDAB COc1ccc2c(c1)[C@H]1CCCN[C@@H]1CO2 59470873 ODUMGSVRAHLVDM-ZYHUDNBSSA-N 219.284 1.923 0 40 BDAB C[C@@H]1C[C@@H](C)CN(CC(=O)NC2CC2)C1 16958050 XXDNUFXGISTMFU-NXEZZACHSA-N 210.321 1.243 0 40 BDAB C[C@@H]1O[C@@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1 506607 QZEOHVOTGGMHDI-DRCTWCGVSA-N 244.294 1.476 0 40 BDAB CCCCn1nc(C(=O)NCCC)ccc1=O 11781604 XBQQSCGTGOBASO-UHFFFAOYSA-N 237.303 1.183 0 40 BDAB CCN1C(Cl)=NS(=O)(=O)c2ccccc21 1589160 SIWVDIITQBPZGK-UHFFFAOYSA-N 244.703 1.810 0 40 BDAB COc1ccc(C[C@H](C)[n+]2cc(O)on2)cc1 1620650 UBAFMXOCEUGKOR-VIFPVBQESA-O 235.263 1.480 0 40 BDAB O=C(O)[C@](O)(c1ccccc1)c1ccco1 1710772 WRDWRFQPCQESHV-LBPRGKRZSA-N 218.208 1.600 0 40 BDAB Cc1nc2ncccn2c1-c1csc(NN)n1 4244086 AWQQTBKOHIJZPI-UHFFFAOYSA-N 246.299 1.447 0 40 BDAB CCCC(=O)Nc1nnc(SC)s1 364126 JUKZKHMLWAADLV-UHFFFAOYSA-N 217.319 1.999 0 40 BDAB C[C@H](C(=O)NCC1CCCCC1)n1cncn1 29755491 KHFKFNVOPVRMHA-SNVBAGLBSA-N 236.319 1.536 0 40 BDAB CCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 100105433 HZZBHUQGZJXCEV-AOOOYVTPSA-N 207.273 1.738 0 40 BDAB Cc1ccoc1C(=O)NCCCC(=O)O 21957185 HPBXAPWALRDJLR-UHFFFAOYSA-N 211.217 1.183 0 40 BDAB COc1cccc(CO)c1OC(F)F 21952318 LGLKSCAKAQISET-UHFFFAOYSA-N 204.172 1.789 0 40 BDAB in-vitro COC(=O)c1ccc([C@H]2CCCNC2)cc1 22015325 SHHWLICMWCGOCF-LBPRGKRZSA-N 219.284 1.940 0 40 BDAB COCC(=O)N(C)[C@@H](C)c1cccs1 53375549 KQKOYYMLIJGOOO-QMMMGPOBSA-N 213.302 1.914 0 40 BDAB Cn1ccc(CSc2cccc[n+]2[O-])cc1=O 42089730 LPEUMVHISZWHHK-UHFFFAOYSA-N 248.307 1.311 0 40 BDAB COCC(=O)Nc1ccc(N2CCCC2)nc1 12350136 FOTZPXKYKCXKJI-UHFFFAOYSA-N 235.287 1.267 0 40 BDAB CCCC(F)(C(=O)OCC)C(=O)OCC 116526263 JFFHQEKBJBXWKB-UHFFFAOYSA-N 220.240 1.621 0 40 BDAB c1ccc2c(c1)CCCN2[C@H]1CCNC1 42783322 CAMDWIRSSVRHNB-LBPRGKRZSA-N 202.301 1.801 0 40 BDAB in-vitro OCC[C@H]1[C@H]2C=C[C@@H]3C2C2[C@@H]1C=C[C@@H]2[C@@H]3CCO 101037351 KXACOQZUVIVRIM-PGDDUZTBSA-N 246.350 1.848 0 40 BDAB CC[C@@H](C(=O)NCC(=O)N(C)C)c1ccccc1 27998398 KKLSLATWYMPCBU-GFCCVEGCSA-N 248.326 1.385 0 40 BDAB COC(=O)c1cn(Cc2ccccc2F)nc1N 408717124 VYQGFPOXEMNLNV-UHFFFAOYSA-N 249.245 1.439 0 40 BDAB CC(=O)NC[C@@H](c1ccsc1)N(C)C 45522861 XPXFGYMNMIVYHH-JTQLQIEISA-N 212.318 1.487 0 40 BDAB CN(Cc1ccccc1)C(=O)c1ccc(=O)[nH]c1 12938602 JSNQJMQDGPSCQS-UHFFFAOYSA-N 242.278 1.647 0 40 BDAB C[C@@H](Oc1cccc(Cl)c1)C(=O)NC(N)=O 3515990 IQJSSAAJOKYLNQ-ZCFIWIBFSA-N 242.662 1.302 0 40 BDAB CCOC(=O)c1n[nH]c2c1C(=O)CCC2 39604164 OVRGWKICQMIBLC-UHFFFAOYSA-N 208.217 1.105 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)N1CCCC1)C(=O)O 6224690 KTOQGKOUGRAJPY-DTWKUNHWSA-N 228.292 1.291 0 40 BDAB Cc1nn(C2CCOCC2)cc1C(=O)O 70706558 UTLISWXTBXEDDV-UHFFFAOYSA-N 210.233 1.241 0 40 BDAB in-vitro Cn1c(S)nnc1Cn1cnc2ccccc21 4973838 VHRMBEAJQBWARN-UHFFFAOYSA-N 245.311 1.502 0 40 BDAB Cc1ccc(C(=O)CN2CCNCC2)cc1 19673204 MNGIWWWGIQAVFC-UHFFFAOYSA-N 218.300 1.083 0 40 BDAB Cc1ccc(O)c(C(=O)NCC2CC2)c1 19837612 JAUJYRMSKUIMMZ-UHFFFAOYSA-N 205.257 1.840 0 40 BDAB C[C@]1(C(N)=O)CCCCN1Cc1cncs1 97113960 UDLFTESFWXPEFB-LLVKDONJSA-N 239.344 1.373 0 40 BDAB C=COCCOC(=O)c1n[nH]c2c1CCCC2 97113116 YXFUXGCFBROFNG-UHFFFAOYSA-N 236.271 1.605 0 40 BDAB CC(C)CN(C(=O)[C@H]1COCCO1)C1CC1 97263208 RMABEAFQWJDFOC-LLVKDONJSA-N 227.304 1.049 0 40 BDAB CCNCc1cccc(OCC(=O)O)c1 62717064 BCEJUPKUBOMZNR-UHFFFAOYSA-N 209.245 1.260 0 40 BDAB CC(C)(C)CC(C)(C)OC(=O)[C@H]1C[C@H](O)CN1 64219313 WJWZAVFUZDCFEF-VHSXEESVSA-N 243.347 1.467 0 40 BDAB NCCc1c[nH]c(Cc2cccc(F)c2)n1 62716574 QJUWPKNTNOJMKF-UHFFFAOYSA-N 219.263 1.641 0 40 BDAB Nc1ncccc1C(=O)NCc1ccccc1 33755270 FNQRSZLJHYFWGX-UHFFFAOYSA-N 227.267 1.594 0 40 BDAB Oc1ncnc2[nH]cc(CN3CCCCC3)c12 31647404 YPBUATXUTLIOSC-UHFFFAOYSA-N 232.287 1.649 0 40 BDAB in-vitro COc1cccc(N[C@@H]2CCC[C@@H]2N)c1 218876096 PIYNVKHKNJOAOO-NWDGAFQWSA-N 206.289 1.987 0 40 BDAB CC1CCN(C(=O)C2CCN(C)CC2)CC1 74707290 DKBCLGPDYBGBQK-UHFFFAOYSA-N 224.348 1.587 0 40 BDAB O=C(Nc1ccc(F)cn1)c1ccncc1 71676343 XRWIISSFGXAAAG-UHFFFAOYSA-N 217.203 1.868 0 40 BDAB Clc1ncc(CO[C@@H]2CCNC2)s1 72203544 GJFOEJLJQUXOLU-ZCFIWIBFSA-N 218.709 1.675 0 40 BDAB Cc1ccccc1OC1CCN(CC(N)=O)CC1 72350990 PLKVXWWZTCXVLV-UHFFFAOYSA-N 248.326 1.324 0 40 BDAB CN1CCC(C(=O)N(C)c2ccccc2)CC1 74713310 UNTFIAXICBBHAY-UHFFFAOYSA-N 232.327 1.991 0 40 BDAB CN1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1 217673053 YERUOLXDZSNEDO-JQWIXIFHSA-N 225.719 1.978 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(C2CC2)[C@@H]1c1cccnc1 40162935 AIULLCUFHFFGCU-ZYHUDNBSSA-N 246.266 1.218 0 40 BDAB c1ccc(CCN2C[C@@H]3CNC[C@@H]3C2)cc1 88300997 PBYNZHYSVIFBBA-OKILXGFUSA-N 216.328 1.380 0 40 BDAB C[C@@H]1CN(Cc2nc(C3CC3)no2)[C@H](C)CO1 44910623 KHDAVECPEWRRIY-RKDXNWHRSA-N 237.303 1.556 0 40 BDAB CC(C)CC1CC(C(=O)O)(C(=O)O)C1 85393733 QBYPISLONMZKEL-UHFFFAOYSA-N 200.234 1.598 0 40 BDAB C[C@H](Cc1ccccc1)C(=O)N(C)CCC(=O)O 195542025 COASAOULBWCAMI-LLVKDONJSA-N 249.310 1.798 0 40 BDAB Cc1[nH]c2ccccc2c1-c1noc(CN)n1 82541081 UWKBDFNRFZFGKH-UHFFFAOYSA-N 228.255 1.985 0 40 BDAB COC[C@H](O)CN(C)Cc1ccc(C)c(F)c1 92256837 SQQHJGUZQXEXTL-GFCCVEGCSA-N 241.306 1.573 0 40 BDAB NN[C@@H]1CCCN(Cc2ccccc2)CC1 95095448 TZTSYQMTSZFAKV-CYBMUJFWSA-N 219.332 1.504 0 40 BDAB C[S@](=O)c1ncc(C(F)(F)F)cn1 148574410 ZGBRIZRAABMLJL-CYBMUJFWSA-N 210.180 1.233 0 40 BDAB CC[C@@H](c1ccncc1)N(C)CC(=O)OC 96485813 HCGFXZUTLGIMES-NSHDSACASA-N 222.288 1.638 0 40 BDAB COC(=O)CN(Cc1noc(C)n1)C(C)(C)C 97099936 LOFFRDHWCJFRPI-UHFFFAOYSA-N 241.291 1.152 0 40 BDAB COC(=O)C1(c2cccs2)CC(=O)C1 96530143 JCEWTBXFWPYJPG-UHFFFAOYSA-N 210.254 1.522 0 40 BDAB CCc1ccc2c(C3CN(C(C)=O)C3)ncn2c1 96260731 KOCUXEJWHYXZAL-UHFFFAOYSA-N 243.310 1.842 0 40 BDAB COCCCNCc1ccnn1C(C)C 256051658 KBBGBFXPSNDTDE-UHFFFAOYSA-N 211.309 1.590 0 40 BDAB CCNC(=O)c1cc([C@@H]2CCCN2C)ccn1 257291219 QGDROGIHXCFWDY-LBPRGKRZSA-N 233.315 1.598 0 40 BDAB COC(=O)c1cnc(N)c2c(C)csc12 953034989 ZAXUWUBDZOEZNX-UHFFFAOYSA-N 222.269 1.974 0 40 BDAB Cc1cc(O)c(-c2ccco2)c(=O)n1C 575410974 VIVLGJYCBUZWPR-UHFFFAOYSA-N 205.213 1.659 0 40 BDAB O=C(O)c1c(Cl)ccn(C2CC2)c1=O 575424163 WIVCEKWGXNHTFZ-UHFFFAOYSA-N 213.620 1.535 0 40 BDAB CC(C)c1nn(C)cc1-c1cnn2c1CNCC2 863692959 VXAVYYIOGCPQSQ-UHFFFAOYSA-N 245.330 1.510 0 40 BDAB CC1=NN([C@@H]2CCCOC2)C(=O)C2(CCC2)C1 871957238 BGXYCSOQVQIJNI-LLVKDONJSA-N 236.315 1.944 0 40 BDAB C[C@H](C(=O)NC[C@H](O)C1CC1)c1ccccc1 97097779 FWQYLMLVRRYYHO-GWCFXTLKSA-N 233.311 1.677 0 40 BDAB C[C@@H](O)[C@H]1CCCN(Cc2cncs2)C1 97236871 YBXPPECFUCGNBT-ZJUUUORDSA-N 226.345 1.736 0 40 BDAB CCCCCNS(=O)(=O)CCCC 1732469 AXVZSEIIFILKDK-UHFFFAOYSA-N 207.339 1.896 0 40 BDAB COC1=CC2=CNCCC[C@@H]2C=C1OC 1570007902 QXQILGOWXPCKRX-SECBINFHSA-N 207.273 1.944 0 40 BDAB COc1ccc(C(=O)N2C[C@H]3C[C@H]2CO3)c(C)c1 368266575 XDCUFIOBYXHCAF-CMPLNLGQSA-N 247.294 1.617 0 40 BDAB Cc1cc(NNc2ccccc2)n2ncnc2n1 5926211 NVQCQIQHHVUQML-UHFFFAOYSA-N 240.270 1.872 0 40 BDAB COC(=O)/C=C1/C(=O)O[C@]2(C)CCCC[C@H]12 12433138 OLQQKEWSROOQRK-HPGOCCIASA-N 224.256 1.592 0 40 BDAB C=CC(=O)Nc1ccc(O)c(C(=O)O)c1 19478400 QQSAUUOOHVYERA-UHFFFAOYSA-N 207.185 1.215 0 40 BDAB in-vitro CCOC(=O)c1[nH]nc2c1C[C@H](C)CC2 259464205 AOMGVAPEYCLBKH-SSDOTTSWSA-N 208.261 1.711 0 40 BDAB COc1ccc(-n2[nH]c(C)c(C)c2=O)cc1 9939625 FNDJHRHLJLJWSR-UHFFFAOYSA-N 218.256 1.791 0 40 BDAB CCCNC(=O)[C@H]1CCCN(c2cnccn2)C1 29753662 NYABOGPLAVQFPK-NSHDSACASA-N 248.330 1.219 0 40 BDAB CC1(C)C[C@@H](N)C[C@H](Oc2ncncc2F)C1 1776007871 IRIFDFIOSSGBJU-IUCAKERBSA-N 239.294 1.901 0 40 BDAB OCc1cccc(-c2cccc(CO)n2)n1 32298597 AQXWTRNMAUTZNP-UHFFFAOYSA-N 216.240 1.128 0 40 BDAB O=C1OCC[C@H]1SC(=S)N1CCCCC1 3055050 QAEKAFVESWMGSO-MRVPVSSYSA-N 245.369 1.806 0 40 BDAB Cn1cnnc1CN1[C@H]2C=CC[C@H]1CC2 585378994 CPSAGXIKZINTOA-UWVGGRQHSA-N 204.277 1.108 0 40 BDAB O=C1c2ccccc2C(=O)N1C1CCNCC1 38953404 OCEGHWFPXMUIOP-UHFFFAOYSA-N 230.267 1.035 0 40 BDAB CNc1ccccc1C1=N[C@@H]2C=CC=C[C@H]2N1 222377837 SWFKKAOUQQAALN-CHWSQXEVSA-N 225.295 1.941 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccccc1Cl 100025123 GNKBFLQRYZPLOA-UHFFFAOYSA-N 240.642 1.655 0 40 BDAB O=C(O[C@@H]1CN2CCC1CC2)c1ccccc1 75 AHKAOMZZTQULDS-CYBMUJFWSA-N 231.295 1.938 0 40 BDAB world C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)NC 40488195 OXRNNZCZIIBOHQ-VIFPVBQESA-N 230.267 1.248 0 40 BDAB Cc1cc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)no1 100623461 SSJFYMQRXCTMAV-RKDXNWHRSA-N 232.239 1.439 0 40 BDAB CCNC(=O)[C@@H](CC)Oc1ccccc1 580050 CLNDGNIUJOLPAM-LLVKDONJSA-N 207.273 1.980 0 40 BDAB Cc1cccc(C(=O)N2CCO[C@H](C)C2)c1 40635341 SDNZPZGVRAMAKW-LLVKDONJSA-N 219.284 1.856 0 40 BDAB COc1ccc([C@@H](O)[C@H]2CCCN2)cc1 32011720 CPOJMIWZUKSHFY-VXGBXAGGSA-N 207.273 1.481 0 40 BDAB in-vitro Clc1nn2nnnc2c2ccccc12 1026828 AMLJDEYMDUHUAS-UHFFFAOYSA-N 205.608 1.326 0 40 BDAB CC(C)COC(=O)C[C@@H](O)C(=O)OCC(C)C 1711220 XVHXVNGVDQZTHF-SNVBAGLBSA-N 246.303 1.136 0 40 BDAB CCOC(=O)[C@@H](CCSC)N(C)C 2045308 FAUGGBDSWQMGDX-MRVPVSSYSA-N 205.323 1.233 0 40 BDAB CCCSc1nc(=O)cc(O)n1CC 100962608 CYKBXBJVJKOHNR-UHFFFAOYSA-N 214.290 1.471 0 40 BDAB CCCC(=O)N1CCO[C@H]2CCCC[C@@H]21 41194475 FPVLNZAIMLDQNK-QWRGUYRKSA-N 211.305 1.957 0 40 BDAB O=C(O)/C(S)=C\c1ccc2c(c1)OCO2 100500630 YQBNFBIPHUDRDU-RUDMXATFSA-N 224.237 1.771 0 40 BDAB CC1(C)[C@H]2CN(C(=O)c3cnccn3)C[C@@H]21 102728481 DLKKVUSPMDJBEO-IUCAKERBSA-N 217.272 1.205 0 40 BDAB Cc1ccc(NC(=O)c2ccc(O)nn2)cc1 539859 PDDQZNINIRFGJP-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB Cc1cnn(CCNCc2ccccn2)c1 53534434 YRDBKDONAIPFKC-UHFFFAOYSA-N 216.288 1.376 0 40 BDAB CON(C)C(=O)Cc1ccc(Cl)cc1 47219246 BNTCLWSIMGZQEJ-UHFFFAOYSA-N 213.664 1.902 0 40 BDAB in-vitro Cc1ccc(-c2nnn([C@H](C)C(=O)O)n2)cc1 875036 VDKFFEJWDZRKJT-MRVPVSSYSA-N 232.243 1.294 0 40 BDAB O=C(NCc1cccs1)c1cnns1 47411495 JUMYRVRVKWGABZ-UHFFFAOYSA-N 225.298 1.530 0 40 BDAB Cc1nc2c(n1CC(=O)O)C[C@@H]1[C@@H]2C1(C)C 103586000 WSELKQVBCBLZJE-XCBNKYQSSA-N 220.272 1.572 0 40 BDAB O=[S@@](O)c1cccc2nsnc12 34428411 DMPKQVVPTCQGKV-UHFFFAOYSA-N 200.244 1.272 0 40 BDAB O=C([C@@H]1CC=CCC1)N1[C@H]2CC[C@H]1CC(O)C2 247169622 ORKFIZMELTYABS-WOPDTQHZSA-N 235.327 1.857 0 40 BDAB CC(=O)N[C@H](C)C(=O)NCCc1ccccc1C 25388839 BXTFYSVMOCRURX-LLVKDONJSA-N 248.326 1.178 0 40 BDAB COCC(=O)Nc1ccc(F)cc1OC 26027019 HUYUSYZIIISHFS-UHFFFAOYSA-N 213.208 1.419 0 40 BDAB c1coc(-c2nnc([C@H]3CCCNC3)o2)c1 26424241 GIZPCJKEFBDREI-QMMMGPOBSA-N 219.244 1.797 0 40 BDAB COC[C@H](C)CNc1nc(C)cc(C)n1 44477250 CVSKNJXRVOICLQ-MRVPVSSYSA-N 209.293 1.788 0 40 BDAB CCn1nnnc1NCc1ccccc1 22111868 ATHMZDIFBLUWAZ-UHFFFAOYSA-N 203.249 1.305 0 40 BDAB Nc1cc(C(=O)O)ccc1OCC(F)(F)F 37864526 VUNBQAMLJWERBW-UHFFFAOYSA-N 235.161 1.908 0 40 BDAB in-vitro CCC(C)(C)Nc1ncnc2c1cnn2C 12883983 LAYMWSPTHBPHJO-UHFFFAOYSA-N 219.292 1.964 0 40 BDAB O=C(C[C@H]1C=CCC1)N1CCSCC1 49213256 NYRGXKXXPZEDQL-JTQLQIEISA-N 211.330 1.918 0 40 BDAB COC(=O)c1cccc2c1CCCC2=O 39201273 DFNWPCQCKKLLPR-UHFFFAOYSA-N 204.225 1.992 0 40 BDAB C[C@@H](OCC1CC1)C(=O)Nc1ccncc1 64722194 ZBBPABRESHYOSK-SECBINFHSA-N 220.272 1.835 0 40 BDAB O=C(O)C[S@](=O)c1ccc(Cl)cc1 5048899 BGQBJZGWNGYNEP-CYBMUJFWSA-N 218.661 1.532 0 40 BDAB in-vitro COC(=O)c1ccc(C(=O)NCC(C)C)cc1 17127286 RDXCGVXUWNLVAS-UHFFFAOYSA-N 235.283 1.859 0 40 BDAB C[C@H]1CCc2c(nn(CC3CC3)c2O)N1 110757636 KOJPGWRBNRTXIN-ZETCQYMHSA-N 207.277 1.745 0 40 BDAB Cc1cnc(CN2CCc3c(ncn3C)C2)cn1 69521419 VWPDUPLBUZMFBV-UHFFFAOYSA-N 243.314 1.077 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NC2CC2)cc1 6558493 ZXISNZZUROSXIA-UHFFFAOYSA-N 232.283 1.003 0 40 BDAB COC[C@@H](C)NC(=O)Cc1ccc(OC)cc1 5674568 NMNGFQWJLZQMGN-SNVBAGLBSA-N 237.299 1.389 0 40 BDAB O=C(N[C@H]1CCOc2ccccc21)[C@H]1CCCO1 7216572 WRVWWYRLXDNVFK-WCQYABFASA-N 247.294 1.805 0 40 BDAB Cc1noc(C)c1COc1cccc[n+]1[O-] 67768289 CLXVSOMIYVXTRL-UHFFFAOYSA-N 220.228 1.504 0 40 BDAB CC(C)[C@H](N)c1nc(-c2cccnc2)no1 19232794 DEMDEANPMXUBJP-VIFPVBQESA-N 218.260 1.787 0 40 BDAB in-vitro CCCn1ccc(NCc2cnn(C)c2C)n1 20350936 KMWWWEBYPFLVEE-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB COC(=O)[C@@H](N)Cc1coc2ccccc12 84011324 MPYGEECXPWVAOP-JTQLQIEISA-N 219.240 1.476 0 40 BDAB Nc1ccc(C(=O)NCC(F)(F)F)cc1 19806581 JJSRGTLQYXZSQR-UHFFFAOYSA-N 218.178 1.561 0 40 BDAB in-vitro CC[C@@H](O)CN[C@H](CC)[C@H]1CCCO1 96502734 AIIIIAIJRGKZPA-GMTAPVOTSA-N 201.310 1.305 0 40 BDAB Cn1cc(CNCc2cn3ccsc3n2)cn1 97133563 SICBFDKXRWFHKF-UHFFFAOYSA-N 247.327 1.419 0 40 BDAB Cn1nccc1C(=O)Nc1n[nH]c(C2CCC2)n1 97136353 KZULTQQNZUJCEM-UHFFFAOYSA-N 246.274 1.058 0 40 BDAB OCc1cn(Cc2ccc(F)cc2F)nn1 52221895 YTQJQILHTOBPAQ-UHFFFAOYSA-N 225.198 1.097 0 40 BDAB O=CN1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F 408751326 DXCCLCQIWTVMDM-HTRCEHHLSA-N 236.193 1.256 0 40 BDAB COc1ccc(OC)c([C@H]2C[C@H]2C(=O)O)c1 32014146 GACWXAABXADULL-PSASIEDQSA-N 222.240 1.892 0 40 BDAB CC(=O)NCCc1c[nH]c2ccc(F)cc12 77351 UDLASALUJLTGJV-UHFFFAOYSA-N 220.247 1.986 0 40 BDAB biogenic CCNCc1ccc(S(=O)(=O)N(C)C)cc1 37473257 JFKMFOHLIZOOHJ-UHFFFAOYSA-N 242.344 1.046 0 40 BDAB C[C@H](N)C(=O)N(Cc1ccccc1F)C1CC1 37801458 TWHXGJJJYQWKOO-VIFPVBQESA-N 236.290 1.664 0 40 BDAB COc1ccc(O[C@H]2CCNC2)cc1OC 216019042 HKFDKWBXYUUWSF-JTQLQIEISA-N 223.272 1.445 0 40 BDAB N[C@@H]1CCCN(C(=O)c2cccnc2Cl)C1 79438687 RBECGOTVFUMNHI-MRVPVSSYSA-N 239.706 1.298 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](N)C[C@@H]2C1 76685781 HGCLQZXASSWTRJ-GMTAPVOTSA-N 240.347 1.981 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)c2cnn(C)c2)C1 32747738 BHXAFANTPZXSGD-AOOOYVTPSA-N 221.304 1.538 0 40 BDAB COc1ccccc1[C@@H](N)c1nc(C(=O)O)c[nH]1 70453768 HIYLHLSRBASXCK-SNVBAGLBSA-N 247.254 1.165 0 40 BDAB CC(C)N(C)[C@@H]1CCCC[C@H]1NC(=O)[C@H](C)N 79419462 SJWCBRSIHPELSO-QJPTWQEYSA-N 241.379 1.101 0 40 BDAB Cc1noc(CO)c1NC(=O)OC(C)(C)C 217888658 SEMDWKWZNSFGLN-UHFFFAOYSA-N 228.248 1.822 0 40 BDAB CC(C)C[C@@H](CN(C)C)NS(=O)(=O)C1CC1 189140572 MTVPYOUOCBKPFR-JTQLQIEISA-N 248.392 1.045 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](NC=O)C1 32155080 MXPNLPVLMJXVHE-SECBINFHSA-N 228.292 1.132 0 40 BDAB C[C@@H](c1cnccn1)N(C)C1CCNCC1 72203843 ZSDRVHYYBUTYDC-JTQLQIEISA-N 220.320 1.221 0 40 BDAB CN1CCCC[C@@H]1CN(CC(=O)O)C1CC1 83318616 QMKUBWVYWAFAHW-LLVKDONJSA-N 226.320 1.020 0 40 BDAB O=S(=O)(O)CCc1ccc(F)cc1 49582067 PNIKRMYUGJUQJV-UHFFFAOYSA-N 204.222 1.256 0 40 BDAB Cc1ccc(C2=NNC(S)=NN2)cc1 49474190 JWSMTORMAXKJEB-UHFFFAOYSA-N 206.274 1.050 0 40 BDAB COC(=O)c1cc2ccc(O)c(OC)c2[nH]1 82289130 YUVWESADAIEWRI-UHFFFAOYSA-N 221.212 1.669 0 40 BDAB Cn1ncc2c1C[C@@H](CCC(=O)O)CC2 82377082 DMBPUINEKKTEFE-MRVPVSSYSA-N 208.261 1.390 0 40 BDAB Cc1cccc(CN2C[C@@H]3C[C@]3(CN)C2)c1 96509109 CNRWJJZHBABOCP-KBPBESRZSA-N 216.328 1.776 0 40 BDAB CCn1c2c(ccc1=O)[C@@H](N)CC(C)(C)C2 96509750 NWTOKACAEVFTAQ-JTQLQIEISA-N 220.316 1.840 0 40 BDAB Ic1c[nH]c2cncnc12 95930384 FJWRQLQWXDGCID-UHFFFAOYSA-N 245.023 1.563 0 40 BDAB COC(=O)[C@@H](N)c1ccc(OC)cc1Cl 258999459 GSBSKEUVSKZIIL-VIFPVBQESA-N 229.663 1.521 0 40 BDAB CCCn1cc(CNCCN(C)C)c(C)n1 256054713 XLXPVJDQIPOWLF-UHFFFAOYSA-N 224.352 1.253 0 40 BDAB Cc1noc(C)c1C(=O)N1CC(CF)C1 390826305 HTJNRSJXELROKF-UHFFFAOYSA-N 212.224 1.333 0 40 BDAB COC(=O)c1[nH]nc2nc(Cl)ccc12 584619538 DPMFVUOFBBPSPP-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB Cc1cc(CN(C)C(=O)C2CCC2)no1 47665451 DFIXCMDYJXUVGM-UHFFFAOYSA-N 208.261 1.742 0 40 BDAB O=C(O)c1cn(Cc2cccc(F)c2)nn1 50213496 LSDGCYGSFJXEKI-UHFFFAOYSA-N 221.191 1.164 0 40 BDAB in-vitro COc1ncccc1CNC[C@@H]1CCC=CO1 50269132 UFPRFTQZCBROJD-LBPRGKRZSA-N 234.299 1.873 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2F)CCN1 62611002 JMPHPVAUNKWEBF-SECBINFHSA-N 222.263 1.260 0 40 BDAB O=C(O)Cc1ncnc2cccc(Cl)c12 888084676 ZPHIYBXRYMCLSI-UHFFFAOYSA-N 222.631 1.910 0 40 BDAB CS(=O)(=O)NCCSC1CCCC1 73637143 PGIUQOAQHGVLMR-UHFFFAOYSA-N 223.363 1.211 0 40 BDAB C[C@@]1(CO)CCC[C@@H]1Nc1ncccn1 96427243 KNLFRABJMLQVAM-ONGXEEELSA-N 207.277 1.440 0 40 BDAB C[C@@H]1C[C@H](CN)N(C(=O)OC(C)(C)C)C1 238452036 SPAFVSZOQQYHLU-RKDXNWHRSA-N 214.309 1.591 0 40 BDAB CC(C)N1CCN(c2ccncc2)CC1 147744366 OQABPTHCRBLCGL-UHFFFAOYSA-N 205.305 1.612 0 40 BDAB O=C(O)c1ccc(-c2cccnn2)cc1 20439369 FJBBZZOMNVFEHC-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB NC[C@H](CO)Cc1ccc(F)cc1F 19280857 VTNMPWGUQFOYLK-SSDOTTSWSA-N 201.216 1.075 0 40 BDAB CN(C)CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1 5509009 FLMRCMWDPRPBGI-CHWSQXEVSA-N 232.327 1.468 0 40 BDAB CCOc1ccc(CNC[C@H](C)O)cc1 5906472 WCMRBXDCHAJRSF-JTQLQIEISA-N 209.289 1.556 0 40 BDAB CCOP(=O)(OCC)OP(=O)(O)O 13544772 ROWFPZUWPXSMPA-UHFFFAOYSA-N 234.081 1.277 0 40 BDAB CCC[C@]1(c2ccccc2)CC(=O)NC1=O 1748870 SDSNEIRXAUSJRT-CYBMUJFWSA-N 217.268 1.771 0 40 BDAB Cc1cccc(C(=O)N2CCO[C@@H](C)C2)c1O 19837553 QIXOYWLHKUPQJX-JTQLQIEISA-N 235.283 1.562 0 40 BDAB Cc1nc(C)c(C(=O)OCC(=O)N(C)C)s1 7985545 QKZAROCDJHDNCL-UHFFFAOYSA-N 242.300 1.005 0 40 BDAB COc1ccc([C@H](CN)OC)cc1OC 33505805 CFEHWNSMGUKJEU-NSHDSACASA-N 211.261 1.350 0 40 BDAB NS(=O)(=O)CCCCc1ccccc1 156972715 XAIMFSQAEPUOEY-UHFFFAOYSA-N 213.302 1.298 0 40 BDAB c1cc(CN=c2cc3c(c[nH]2)CCC3)c[nH]1 336334035 IPADCERTFWWKKP-UHFFFAOYSA-N 213.284 1.932 0 40 BDAB Cc1ccsc1C(=O)N(C)CCC(=O)O 37931358 MWJAOLAEWWFESB-UHFFFAOYSA-N 227.285 1.603 0 40 BDAB Fc1cc(Br)c2ncnn2c1 575419767 NCVGMOVOMZZDBJ-UHFFFAOYSA-N 216.013 1.631 0 40 BDAB CN(C(=O)c1cc2ccccn2c1)[C@H]1CC[C@@H]1O 585297783 KGXRKAIIKQQZRV-STQMWFEESA-N 244.294 1.535 0 40 BDAB Cc1nnc(N(C)[C@@H]2CC[C@@H]2O)c2ccccc12 585297284 AERISIWZZUHVAA-OLZOCXBDSA-N 243.310 1.898 0 40 BDAB O=C(NC[C@@]1(O)C=CCCC1)c1ccoc1 606440644 KQFDPXUCXBUIHE-GFCCVEGCSA-N 221.256 1.481 0 40 BDAB CNC[C@H]1CCCC[C@@]1(O)c1cccc(O)c1 6452403 CJXNQQLTDXASSR-TZMCWYRMSA-N 235.327 1.989 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)NC1CC1 30985629 GWRHEOIWKGKEDG-UHFFFAOYSA-N 234.255 1.377 0 40 BDAB CC[C@@H](N)[C@@H](O)c1c(F)cccc1F 36779172 IKAZPXWEBASSEL-PSASIEDQSA-N 201.216 1.736 0 40 BDAB CCOC(=O)c1c(C)c(C)n2c1NC(=O)C2 1617991 XVXITRAKQOVWKD-UHFFFAOYSA-N 222.244 1.234 0 40 BDAB in-vitro CCOC(=O)[C@@H]1CCC[C@@H](C(=O)OCC)C1=O 1671179 JBOQXRQXAWAUPC-RKDXNWHRSA-N 242.271 1.098 0 40 BDAB CC(=O)c1ccc(Nc2ncnc(N)n2)cc1 1842839 YUMQHGDKRWLPNW-UHFFFAOYSA-N 229.243 1.400 0 40 BDAB COC(=O)Nc1nc2cc(C(C)=O)ccc2[nH]1 3131101 RJFYRVBQOVUTLD-UHFFFAOYSA-N 233.227 1.944 0 40 BDAB Cn1ccs/c1=N\C(=O)CC(C)(C)C 60389037 RAXIVADINROVPT-LUAWRHEFSA-N 212.318 1.950 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)C1[C@H]2CCC[C@H]12 101648817 XGKNHPWGPJVWIW-IUCAKERBSA-N 242.282 1.943 0 40 BDAB Cc1cnn(-c2ccc(C(=O)O)cc2)c1 32625191 UVCLOJFIHCHOLB-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro O=C1CCCN1C(=O)CN1CCCCCC1 4866533 TVSBPUYEJSXIAA-UHFFFAOYSA-N 224.304 1.011 0 40 BDAB O=C(CC1CCCC1)N1CCC(O)CC1 32732143 GYDCGTYTJFYVFX-UHFFFAOYSA-N 211.305 1.550 0 40 BDAB COc1cccc(CNn2cnnc2)c1OC 7541653 SPQYLUHIEOXIFM-UHFFFAOYSA-N 234.259 1.039 0 40 BDAB CCOc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1 32865149 YIKYRLPSEUAEOL-NSHDSACASA-N 249.310 1.946 0 40 BDAB COc1ccccc1C(=O)N1CCO[C@@H](C)C1 32863438 CDDCPZUHYKJFKS-JTQLQIEISA-N 235.283 1.556 0 40 BDAB C/C=C\CC1(C/C=C\C)C(=O)NC(=O)NC1=O 8615794 OJXLDQJJHBLYOT-GLIMQPGKSA-N 236.271 1.271 0 40 BDAB COC(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2 8736946 OBUTWCIWVQMBNO-UHFFFAOYSA-N 248.282 1.770 0 40 BDAB CC(C)NC(=O)c1cn(C)nc1C(C)(C)C 12024189 FAKKMSKEJBWCBB-UHFFFAOYSA-N 223.320 1.856 0 40 BDAB O[C@H](/C=C/Nc1ccccn1)C(F)(F)F 100453966 QDSXUIUWGNKOBN-PTYLAXBQSA-N 218.178 1.930 0 40 BDAB Oc1nc2nnc(S)n2nc1-c1ccccc1 26421320 MUXWXPPHGZQDTD-UHFFFAOYSA-N 245.267 1.181 0 40 BDAB Cc1ccc(-c2cc(C(=O)OCCO)[nH]n2)cc1 22989235 FGTXOCMBBHGSKL-UHFFFAOYSA-N 246.266 1.534 0 40 BDAB CC1CCN(S(=O)(=O)N[C@H](C)C(C)C)CC1 23016898 PYJAJLXARYHHLJ-LLVKDONJSA-N 248.392 1.597 0 40 BDAB Cc1ccc(C(=O)N(C)[C@H]2CCNC2)c(C)c1 37539668 YXDCFCVEIDLWCL-LBPRGKRZSA-N 232.327 1.737 0 40 BDAB C[C@H]1CN(c2cc(Cl)nc(N)n2)C[C@H](C)O1 24056208 GWQLZVMRZCOFGS-BQBZGAKWSA-N 242.710 1.326 0 40 BDAB Cc1cc(C=O)nc(N2CCCCC2)n1 54830630 ZUOUBIRNWGSAHN-UHFFFAOYSA-N 205.261 1.588 0 40 BDAB in-vitro O=C1c2ccccc2CC[C@@H]1Cn1cncn1 1448275 AOWPSMZJLXJTAH-LLVKDONJSA-N 227.267 1.723 0 40 BDAB CC(C)C(=O)NCc1ccc(N2CCCC2)nc1 43731529 LMBWWCVYMOOLNL-UHFFFAOYSA-N 247.342 1.954 0 40 BDAB C[C@@H](CO)NC(=O)Cc1ccc2c(c1)CCC2 35205135 NBXLJVCAWGRQHT-JTQLQIEISA-N 233.311 1.215 0 40 BDAB C1CC[C@@H](c2nnc3n2CCCC3)NC1 57217691 IQNJOWIQIFYJMK-VIFPVBQESA-N 206.293 1.429 0 40 BDAB in-vitro CN1CCN(C(=O)c2ccco2)c2cccnc21 35538030 LDTFMIUGGBBPED-UHFFFAOYSA-N 243.266 1.771 0 40 BDAB CC(C)Cn1cc2c(n1)C[C@H]1CC[C@H]2N1 110751047 MCZMGKTYHDDFMG-MWLCHTKSSA-N 205.305 1.888 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccn1 101075562 VOMLWUQRCXRNBP-IQIPOGNMSA-N 240.262 1.393 0 40 BDAB Cc1[nH]c2nc3ccccc3n2c(=O)c1CCO 10325393 SRVUPICOOHNSET-UHFFFAOYSA-N 243.266 1.019 0 40 BDAB Cc1nc(Cn2nnc(-c3ccccc3)n2)no1 58680541 LAWCEYVNIKFOOQ-UHFFFAOYSA-N 242.242 1.080 0 40 BDAB COCCNc1nnc(SC)s1 58807639 CLKQBEGXGPLHDE-UHFFFAOYSA-N 205.308 1.318 0 40 BDAB Cc1cccc(Oc2ccc3nnnn3n2)c1 12922881 UVBLNLDYOQPPNS-UHFFFAOYSA-N 227.227 1.620 0 40 BDAB CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 3653071 IFSDBXYHBLTLHO-UHFFFAOYSA-N 245.282 1.232 0 40 BDAB Cc1cccc(CNC(=O)NCCCC(N)=O)c1 48758870 IGELGJYKZDEKSQ-UHFFFAOYSA-N 249.314 1.060 0 40 BDAB COc1ccc(CC(=O)O)c(Cl)c1OC 82297353 RAMSELFCQDNGKU-UHFFFAOYSA-N 230.647 1.984 0 40 BDAB in-vitro Clc1nccc(NC2CCOCC2)n1 38579698 WKRCEVOXEOAZEG-UHFFFAOYSA-N 213.668 1.721 0 40 BDAB Cc1c(C(=O)N2NC2=S)sc(=S)n1C 13691811 QOFCSGYVWIEEAJ-UHFFFAOYSA-N 245.354 1.370 0 40 BDAB CC(=O)Nc1ccc(Cn2cncn2)cc1 13625047 OFTNLISEOHQERO-UHFFFAOYSA-N 216.244 1.285 0 40 BDAB O=C(N[C@H]1CCC[C@H](C(=O)O)C1)c1ccco1 70553797 PNRHECSUHBYHNA-IUCAKERBSA-N 237.255 1.653 0 40 BDAB Cn1ccs/c1=N\C(=O)c1ccsc1 25014180 FZUMJFXOIIVLRY-KTKRTIGZSA-N 224.310 1.889 0 40 BDAB CCNC(=O)N[C@@H]1C[C@@H]1c1ccc(OC)cc1 69973527 VVCZQSUJWSHVEE-VXGBXAGGSA-N 234.299 1.870 0 40 BDAB CCc1sc(=[N+](C)C)sc1S 14628732 DTQFTECKOIIGHA-UHFFFAOYSA-O 206.381 1.693 0 40 BDAB Nc1[nH]ncc1C(=O)OCc1ccccc1 4807362 QBEUXDWEKIOSIL-UHFFFAOYSA-N 217.228 1.349 0 40 BDAB Cc1ccccc1CC(=O)N[C@H]1CCCN[C@@H]1C 91496289 KBXZSDVFUSDXGW-OCCSQVGLSA-N 246.354 1.794 0 40 BDAB O=C(O)CNC(=O)CC/C=C/c1ccccc1 96479626 NXOSLXZHLXTMBO-XBXARRHUSA-N 233.267 1.681 0 40 BDAB O=C1NCCn2c1cc1cc(F)ccc12 78767103 ULNFMEOCBHVXMW-UHFFFAOYSA-N 204.204 1.524 0 40 BDAB Cc1ccccc1-c1nnn(C[C@@H]2CCOC2)n1 73528201 VHAMLQRSLBDCTB-NSHDSACASA-N 244.298 1.685 0 40 BDAB CC(C)(C)OC(=O)N1CC([C@@H]2CCC2=O)C1 95836165 FKWFHNQBVDSXKX-VIFPVBQESA-N 225.288 1.832 0 40 BDAB Nc1nc2c(Cl)cc(Cl)cn2n1 118441383 ZBBMZIPJVYBNDM-UHFFFAOYSA-N 203.032 1.618 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](CN)C2 306703519 AUKSRRQPPIBRQT-UTLUCORTSA-N 226.320 1.733 0 40 BDAB O[C@@H]1CC[C@H]1Nc1ncc(Br)cn1 306686840 GSTFRQLOGCLOPC-RNFRBKRXSA-N 244.092 1.174 0 40 BDAB CC(C)NC(=O)C(=O)Nc1cccc2[nH]ccc12 32069451 CHIYIDCRFRYAOB-UHFFFAOYSA-N 245.282 1.631 0 40 BDAB CCOC(=O)[C@H](CN)[C@@H](C(C)C)N1CCCC1 72210500 WZCJBBPBXGAPGC-VXGBXAGGSA-N 242.363 1.245 0 40 BDAB CCN1CCN(c2ccc([C@H](C)O)c(C)n2)CC1 72224673 NJKFEJLINZNUAX-LBPRGKRZSA-N 249.358 1.585 0 40 BDAB COC(=O)c1cncc(C(F)(F)F)c1 35569888 PVCBBYUBDLIXJI-UHFFFAOYSA-N 205.135 1.887 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)c1cnn(C)c1 32907079 CCBDTEPKXKETTH-QMMMGPOBSA-N 207.277 1.291 0 40 BDAB Cc1nc(S(=O)(=O)C(C)C)c(C(=O)O)s1 218307609 QCVSBFUNOPCGDH-UHFFFAOYSA-N 249.313 1.332 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1CN 218686656 QMZABYYYCUVKLH-RNCFNFMXSA-N 219.284 1.694 0 40 BDAB COc1cc(CCC(=O)Nc2ccccn2)on1 79484853 FTWOXRRFBWUHEH-UHFFFAOYSA-N 247.254 1.650 0 40 BDAB CC[C@H](Oc1cc2n(n1)CCCC2)C(=O)O 218300104 CQKKEUBERSFVFG-VIFPVBQESA-N 224.260 1.461 0 40 BDAB CCS(=O)(=O)C[C@@H](N)c1ccc(Cl)cc1 75417128 OSBADAHHHOUHJG-SNVBAGLBSA-N 247.747 1.775 0 40 BDAB C[C@@H](N)c1ccc(OCC(F)F)nc1 126860257 PCGLOQBIDPTHMN-ZCFIWIBFSA-N 202.204 1.745 0 40 BDAB Cc1ncsc1C(=O)N1CC=CCC1 238932454 VEWWOBZNDWQWOU-UHFFFAOYSA-N 208.286 1.854 0 40 BDAB CCS(=O)(=O)C[C@H](CO)C1CCCC1 217771376 FUSLKWTYHYAQJU-JTQLQIEISA-N 220.334 1.220 0 40 BDAB COc1ccccc1-c1nc(C(=O)O)no1 71047895 AHLJESGMFXBART-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB COc1cc(N)cc2cc(C(=O)O)oc12 48508576 HDTCSUYKJGZBCG-UHFFFAOYSA-N 207.185 1.722 0 40 BDAB C[C@@H](CO)CS[C@@H]1C[C@@H](C)OC1=O 80614433 DQIWBTCXKTXIFD-XLPZGREQSA-N 204.291 1.052 0 40 BDAB CCOc1ccc(Oc2[nH]nnc2C(=O)O)cc1 225810150 OUTNHKIZDLTYRY-UHFFFAOYSA-N 249.226 1.694 0 40 BDAB COc1cccc2c(=O)cc(C)n(C)c12 40164074 KEFBGVUCNFIMES-UHFFFAOYSA-N 203.241 1.856 0 40 BDAB COC(=O)[C@H](CN)Cc1ccccc1Cl 44250085 PUGDXBSDCSVWJY-VIFPVBQESA-N 227.691 1.630 0 40 BDAB CC(C)(C)CNC(=O)n1cnc2c(N)ncnc21 44790178 YXOCWKFMJCKUKZ-UHFFFAOYSA-N 248.290 1.012 0 40 BDAB Cn1cc(C(=O)Nc2cccc(F)c2)nn1 41526777 DQVAIOHONPMNTI-UHFFFAOYSA-N 220.207 1.207 0 40 BDAB COc1ccc(C(N)=O)cc1-n1cccc1 226244748 IGGKVYXKNWPVDG-UHFFFAOYSA-N 216.240 1.585 0 40 BDAB COc1cccc(NC(=O)CN2CCCC2=O)c1 48375510 LQVVALNZZACMAM-UHFFFAOYSA-N 248.282 1.256 0 40 BDAB c1nn[nH]c1SC1CCC2(CC1)OCCO2 130957094 ATMOXRWSOCUQQP-UHFFFAOYSA-N 241.316 1.583 0 40 BDAB CCN(CC(=O)O)[C@@H]1CCCC[C@@H]1N(C)C 83318554 KKJGJJMQSBMVSG-WDEREUQCSA-N 228.336 1.266 0 40 BDAB NC[C@@H](C(=O)O)c1ccc2ccccc2c1 44196561 XEFMMAOXYIOPSX-GFCCVEGCSA-N 215.252 1.967 0 40 BDAB CC1(C)CC[C@H](C(=O)N2CCC[C@@H]2C(=N)O)O1 334143610 DWALHXUSXBFZSY-RKDXNWHRSA-N 240.303 1.470 0 40 BDAB C[C@H]1CCC[C@@H](CN2C(=O)CCC2=O)C1 96005590 UHMISOIGEBOPEN-VHSXEESVSA-N 209.289 1.962 0 40 BDAB CN(C)C(=O)c1ccc(C(=O)c2cc[nH]c2)cc1 98018380 XQBPQKKZIXLDHP-UHFFFAOYSA-N 242.278 1.948 0 40 BDAB c1cc(-c2n[nH]c3c2[C@@H]2CC[C@H](C3)N2)ccn1 96510293 XYZDUXHRURFAGI-ZJUUUORDSA-N 226.283 1.821 0 40 BDAB Cc1cc(N2CCCC[C@H]2CC(N)=O)ncn1 91017020 GVBPSDDBJNZQQD-JTQLQIEISA-N 234.303 1.019 0 40 BDAB Cc1cc(C(=O)N2Cc3cncnc3C2)c(C)o1 96103392 DWRXYALHUABJIB-UHFFFAOYSA-N 243.266 1.842 0 40 BDAB COC(=O)c1cc2cc(C(=O)O)ccc2o1 95626834 IKYXACPCFDUFDX-UHFFFAOYSA-N 220.180 1.918 0 40 BDAB CC(=O)N1CC[C@H](Oc2ccccc2)C1 95397278 PZMVBQHKOOZMMH-LBPRGKRZSA-N 205.257 1.686 0 40 BDAB C[C@H]([C@@H](O)c1ccc(Cl)cc1)S(C)(=O)=O 96519331 DZIDQDNDLSZXMN-GMSGAONNSA-N 248.731 1.807 0 40 BDAB O[C@H]1CC[C@H](Nc2cc(Cl)ncn2)CC1 245204777 HBKRJPAPPJRKNE-ZKCHVHJHSA-N 227.695 1.845 0 40 BDAB Cc1nn(C)c(F)c1CNc1ccn(C)n1 256051967 LHPRQIYZOVYNPB-UHFFFAOYSA-N 223.255 1.213 0 40 BDAB CCOc1c(Br)cnn1C 256054650 XEOMALPVILGXHQ-UHFFFAOYSA-N 205.055 1.581 0 40 BDAB O=NN(O)[C@@H]1CCCC[C@H]1N(O)N=O 6780646 LSXYCIFCURACHH-PHDIDXHHSA-N 204.186 1.043 0 40 BDAB COC(=O)[C@H]1CCCN1Cc1cccc(F)c1 50048338 SHMHYWQCPSHDBA-GFCCVEGCSA-N 237.274 1.963 0 40 BDAB Cc1ccc([C@@H](O)c2cncn2C)cn1 85171375 SWUCDRVGQKHRIU-LLVKDONJSA-N 203.245 1.205 0 40 BDAB COc1cccc(N(C)S(C)(=O)=O)c1 81571867 MNMHGVKIIGYGAH-UHFFFAOYSA-N 215.274 1.091 0 40 BDAB O=C(O)C[C](Cc1ccccc1)C(=O)O 1560407661 KMDPELMZNXMOHV-UHFFFAOYSA-N 207.205 1.363 0 40 BDAB O=C(Sc1ccccn1)c1cnccn1 5674102 ASWYBQNYJFBGGF-UHFFFAOYSA-N 217.253 1.804 0 40 BDAB COCc1cc(C)nc(C)c1C(=O)OC 5792820 NLHAUTAFXOYTBZ-UHFFFAOYSA-N 209.245 1.631 0 40 BDAB O=S1(=O)CCCCN1c1ccccn1 5986331 NCFVRYVLIXBZEY-UHFFFAOYSA-N 212.274 1.012 0 40 BDAB COc1ccc([C@@H]2CNCCN2C(C)=O)cc1 205681293 ZTSSRMAJOCXINZ-ZDUSSCGKSA-N 234.299 1.188 0 40 BDAB Cn1cc(-c2nccnc2[C@@H]2CCCNC2)cn1 205690502 DGKGYXVUZRSMMZ-SNVBAGLBSA-N 243.314 1.344 0 40 BDAB FC[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1 882800889 UQASYMSXVYDHMW-QMMMGPOBSA-N 235.266 1.539 0 40 BDAB Cc1ccc2c(c1)O[C@@](O)(C(F)(F)F)C(=O)N2 2066522 HTRVKJBHLMXDHV-SECBINFHSA-N 247.172 1.577 0 40 BDAB O=C1NC(=O)/C(=C\c2ccc(C(=O)O)cc2)S1 3141226 LXRKDEAFRQCTBN-VMPITWQZSA-N 249.247 1.709 0 40 BDAB O=C(O)c1c[nH]c2cc(F)ccc2c1=O 27718394 FWIYSXZSVUTDIK-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB OCc1noc2c1C[C@@H](NCc1ccco1)CC2 2055730271 STYDIONHJTUAOW-VIFPVBQESA-N 248.282 1.407 0 40 BDAB O=C(N[C@@H]1COC[C@@H]1F)c1cc2ccccn2c1 585298534 WVVLMAWYKNSYID-NWDGAFQWSA-N 248.257 1.406 0 40 BDAB CCn1c(=O)c(C(=O)O)nc2ccccc21 21777187 VZLHCCJAJQJFKI-UHFFFAOYSA-N 218.212 1.115 0 40 BDAB CCCN1CCN(c2ccccc2O)CC1 40540120 CERLVSBDHAPEMZ-UHFFFAOYSA-N 220.316 1.924 0 40 BDAB N[C@H]1CC[C@H](N2CCN(CC3CC3)CC2)CC1 100134607 LBYALFWGJOLWMN-OKILXGFUSA-N 237.391 1.284 0 40 BDAB Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1 20134349 UQTYFQPJMSJTOW-UHFFFAOYSA-N 218.212 1.172 0 40 BDAB in-vitro CC(=O)Nc1cc(-c2ccccc2)n[nH]c1=O 20198557 POYUPYHMQVJTMV-UHFFFAOYSA-N 229.239 1.395 0 40 BDAB NC[C@H]1CCN(C(=O)c2ccc(F)cc2F)C1 50245876 ICQBGGWIJTXCMK-MRVPVSSYSA-N 240.253 1.386 0 40 BDAB COc1cccc(CNC(=O)NC2CC2)c1 30985646 HBCVNSXYLKLYFB-UHFFFAOYSA-N 220.272 1.657 0 40 BDAB COc1cc2c(cc1OC)C1=[N+](CCC1)CC2 398492 NQRVIRQTWBNPBI-UHFFFAOYSA-N 232.303 1.855 0 40 BDAB CN[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)C1 91492687 ATZSVIAVVSFJQO-JTQLQIEISA-N 238.375 1.879 0 40 BDAB COC(=O)CN1Cc2cc(C)c(C)cc2C1 559708 PZTQBKUVHZHJHY-UHFFFAOYSA-N 219.284 1.792 0 40 BDAB CCOC(=O)[C@H]1CN(c2ccc(C)cc2)CC1=O 563132 QZJODNBVNVAISN-LBPRGKRZSA-N 247.294 1.563 0 40 BDAB Cc1ccc2cc(C(=O)O)c(=O)[nH]c2c1C 874058 KFLPYXFXNDLAHY-UHFFFAOYSA-N 217.224 1.843 0 40 BDAB COc1cccc(-n2nc(C(=O)O)cc2C)c1 11801994 GTRGFHTYKICSQL-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB Cc1cc(C)n(C(=O)n2nc(C)cc2C)n1 1577805 SFGBXSPFHYWYKX-UHFFFAOYSA-N 218.260 1.830 0 40 BDAB COc1ccc(C(=O)N2CCCC[C@H]2CO)cc1 3100403 QKNFPGPCCKDRNY-LBPRGKRZSA-N 249.310 1.682 0 40 BDAB CN1CCC[C@@H](C(=O)N2CCCCC2)C1 3599497 LJZSMGYSNXRFQB-LLVKDONJSA-N 210.321 1.341 0 40 BDAB COc1cc(O)c2c(c1)C[C@@H](C)OC2=O 4095850 AIFNAMVERSBWPS-ZCFIWIBFSA-N 208.213 1.502 0 40 BDAB endogenous,in-man CCNC(=O)COc1ccc(-c2nnco2)cc1 7001732 OAGIYTPTXOHLRX-UHFFFAOYSA-N 247.254 1.252 0 40 BDAB CC(C)(C)C(=O)CSc1nccc(=O)[nH]1 8578928 LCGAKQAOOABKRG-UHFFFAOYSA-N 226.301 1.477 0 40 BDAB CCc1noc([C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)n1 57353694 CKDCCHBCDJEXHE-KKHAAJSZSA-N 234.255 1.622 0 40 BDAB Cc1cc(NC(=O)NC2CCN(C)CC2)no1 21835730 YIFREDVJBNXSIH-UHFFFAOYSA-N 238.291 1.199 0 40 BDAB Cc1[nH]c(-c2ccc3c(c2)OCO3)nc1C(=O)O 20289975 MZHPZXDTAPQVDZ-UHFFFAOYSA-N 246.222 1.812 0 40 BDAB Cc1cc(C)cc(-n2ncc3c(=O)[nH]cnc32)c1 8549103 PJQFZUZMLYDYIR-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB CCO[C@H](CNC)c1cccc(OC)c1 50482202 JNOKYQVDLQJNHT-GFCCVEGCSA-N 209.289 1.992 0 40 BDAB O=S1(=O)N=C(O)c2c(Cl)cccc21 34588836 NNNBYOYSLQUCNI-UHFFFAOYSA-N 217.633 1.347 0 40 BDAB Cc1cc(N2CCC(CO)CC2)nc(Cl)n1 52814061 NLOUJHYTESBINW-UHFFFAOYSA-N 241.722 1.647 0 40 BDAB CC(C)=CC(=O)N1CCC2(CC(N(C)C)C2)C1 108524450 RVTULPVJJJSWMU-UHFFFAOYSA-N 236.359 1.895 0 40 BDAB FC(F)(F)c1n[nH]c2c1[C@H]1CC[C@H](C2)N1 110751182 QZURSFJAYRUXFC-RFZPGFLSSA-N 217.194 1.778 0 40 BDAB Nc1ncc(CNCCc2ccccc2F)cn1 62717377 COSPUESUMLUWND-UHFFFAOYSA-N 246.289 1.530 0 40 BDAB C[C@H](NC(=O)c1ccc(O)nn1)c1cccs1 27313718 TZUPLIWXZLALMU-ZETCQYMHSA-N 249.295 1.735 0 40 BDAB CC(=O)N(CCCO)[C@@H]1CCOC(C)(C)C1 2119309 QECNYUPEJKKJSK-LLVKDONJSA-N 229.320 1.175 0 40 BDAB biogenic CCN(Cc1nc2ccccc2c(=O)[nH]1)C(C)=O 12921836 JWEHCGLKWOVRBJ-UHFFFAOYSA-N 245.282 1.292 0 40 BDAB CN(Cc1c(CN)cnn1C)C1CCCCC1 408715793 DTMBTWVKGBMXEQ-UHFFFAOYSA-N 236.363 1.643 0 40 BDAB CS(=O)(=O)Cc1nc2ccccc2[nH]1 3888556 WCWTYTQSZZWNEW-UHFFFAOYSA-N 210.258 1.108 0 40 BDAB CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 17921348 ARSPUWTVVKRLNJ-UHFFFAOYSA-N 240.266 1.671 0 40 BDAB CC(C)[C@H](CN)NC(=O)OC(C)(C)C 39091357 GKTZYOHYPBQYAX-QMMMGPOBSA-N 202.298 1.494 0 40 BDAB in-vitro OCC[C@@H]1CCCCN1C[C@@H](O)c1ccccc1 13527274 AFIHDUMBMCABLM-LSDHHAIUSA-N 249.354 1.957 0 40 BDAB Cc1ccccc1C[C@@]1(C(=O)O)CCCN1 4241025 IMLACNKYARHFMP-CYBMUJFWSA-N 219.284 1.744 0 40 BDAB COC(=O)C(C(=O)OC)c1cccc(OC)c1 49829180 FFDSSRAAWRBZGM-UHFFFAOYSA-N 238.239 1.125 0 40 BDAB O=c1cc(CSc2ccccc2)[nH]c(=O)[nH]1 5774833 XSGHMXINBLPMKB-UHFFFAOYSA-N 234.280 1.356 0 40 BDAB C[C@@H]1NC(=S)N(Cc2ccccc2)C1=O 15890573 CGSCAUMDHKDVJR-QMMMGPOBSA-N 220.297 1.292 0 40 BDAB in-vitro CCn1nc(C(=O)NC2CCCCC2)cc1N 408716879 SEMHHSMEOJQYIM-UHFFFAOYSA-N 236.319 1.548 0 40 BDAB C[C@H]1C[C@@H]1c1ccc(CN(C)CC(N)=O)o1 16433617 WIYPYWHOBHNHDU-WPRPVWTQSA-N 222.288 1.320 0 40 BDAB Cc1ccc(CC(=O)Nc2nnc(C)n2C)o1 96010871 HIYZLHJBBWOKQI-UHFFFAOYSA-N 234.259 1.206 0 40 BDAB O=C(NCCCn1ccnc1)N[C@H]1C=CCCC1 89884694 ODXHSTRXSOFVBK-LBPRGKRZSA-N 248.330 1.681 0 40 BDAB CNCc1nc([C@@H](C)OCC(C)C)no1 71790858 OQNKVNWMYAFYLA-MRVPVSSYSA-N 213.281 1.523 0 40 BDAB in-vitro CCNC(=O)C(=O)NC1CCC(CC)CC1 408707126 HAWVYPZVWZKPSA-UHFFFAOYSA-N 226.320 1.208 0 40 BDAB COc1ccc2nc(N3CCNCC3)sc2c1 19946399 KZRIGTDFSPUENO-UHFFFAOYSA-N 249.339 1.715 0 40 BDAB O=C(N[C@H]1CCc2nccn2C1)c1ccoc1 97197761 YTCNVBUNLSOEGC-JTQLQIEISA-N 231.255 1.221 0 40 BDAB Cc1cc(N(C)C)nc(C2(C)CCNCC2)n1 72344518 ZPRPEIJMAQTJKW-UHFFFAOYSA-N 234.347 1.492 0 40 BDAB CC(C)COC[C@H](C)NC(=O)[C@@H]1C[C@@H]1C 84686645 QJIQZZBRNNMTMX-GARJFASQSA-N 213.321 1.820 0 40 BDAB O=C(NCC(F)F)c1ccc(Cl)cn1 73155696 BEQSRENDZFDCJY-UHFFFAOYSA-N 220.606 1.730 0 40 BDAB Cc1cc(C)c2c(NC(N)=S)nn(C)c2n1 95921833 WOOFEBQMHLWXJX-UHFFFAOYSA-N 235.316 1.241 0 40 BDAB C[C@@H](NCCC1(C)OCCO1)c1ccncc1 95939956 SSBNLQMZWCYRBZ-LLVKDONJSA-N 236.315 1.885 0 40 BDAB Cc1cccc(C(=O)NCC(=O)NC(C)(C)C)c1 9917979 NZNJCHUUNWWTHU-UHFFFAOYSA-N 248.326 1.640 0 40 BDAB CC(C)(C)NC(=O)COc1ccc(CN)cc1 21958375 LDJOCGUUOGPOAV-UHFFFAOYSA-N 236.315 1.439 0 40 BDAB Cc1ccc(Nc2ncc(C)c(=O)n2N)cc1C 408979008 KUENTUWMBVEGAW-UHFFFAOYSA-N 244.298 1.626 0 40 BDAB CCOC(=O)c1cc(N)n(-c2ccc(C)cc2)n1 66348640 SMMNCFKXOKJMBP-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CN1CCC[C@@H](Oc2ncccc2N)C1 217514858 UQGLMMVVJNNQGB-SECBINFHSA-N 207.277 1.137 0 40 BDAB N[C@@H]1CCN2CCc3ccccc3[C@@H]2C1 39343803 HNIYDVDUPHDDRF-YPMHNXCESA-N 202.301 1.707 0 40 BDAB CC(C)Cn1cc(C[C@H]2C[C@@H]2C(=O)O)cn1 217826790 WMFNSQNSSKOPKP-QWRGUYRKSA-N 222.288 1.802 0 40 BDAB CCS(=O)(=O)C[C@@H](CN)C1CCCC1 217771107 KBGKJZUZMTZQAD-SNVBAGLBSA-N 219.350 1.186 0 40 BDAB COc1ccc2c(=O)cc[nH]c2c1OC 5479505 QKKBTCLRDAEMQB-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB biogenic C[C@H](N)C(=O)N[C@@H](C)c1cccc(Cl)c1 38092783 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DYVLGTBJVDIEKC-MRVPVSSYSA-N 205.213 1.084 0 40 BDAB CC(=O)CC[C@H]1C(=O)N(C)C(=O)c2ccccc21 1588873 MZCFNJYOSFDDDC-GFCCVEGCSA-N 245.278 1.752 0 40 BDAB CSc1ncnc2c1ncn2CCC(=O)O 1856383 JXNSAEJCRPWCGP-UHFFFAOYSA-N 238.272 1.023 0 40 BDAB N=c1c(C(N)=O)cc(Cl)cn1-c1ccccc1 4429041 YYKLGNMMVHVZKZ-UHFFFAOYSA-N 247.685 1.709 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1nncs1 21214535 ZFXYDSQYCNQAEH-UHFFFAOYSA-N 238.272 1.324 0 40 BDAB CN(CC(=O)NC1CC1)[C@@H]1CCc2ccccc21 29810336 CSYITCBWAYLORO-CQSZACIVSA-N 244.338 1.884 0 40 BDAB N[C@H]1CC[C@H](NC(=O)C2CCCCC2)CC1 100809945 QKEQZFVJHTVITP-TXEJJXNPSA-N 224.348 1.953 0 40 BDAB O=C(NC[C@H]1CCOC1)c1cn2ccccc2n1 41936785 ZOCPJXDYMUMVHJ-SNVBAGLBSA-N 245.282 1.101 0 40 BDAB C[C@H](NC(=O)[C@H]1CCCO1)c1cccnc1 12538731 DIJDSRYHTFYQLJ-GXSJLCMTSA-N 220.272 1.438 0 40 BDAB CSCC[C@H](N)C(=O)N1CCCSCC1 42444708 DERHAHCKEFRAKF-VIFPVBQESA-N 248.417 1.032 0 40 BDAB CN(C)[C@H](C(N)=O)c1ccc(Cl)cc1 58493623 GYBFOLJEKJQGCI-VIFPVBQESA-N 212.680 1.428 0 40 BDAB O=C(O)c1cnc(N2CCCCCC2)nc1 42784377 SXSFJJWZLPGDBT-UHFFFAOYSA-N 221.260 1.555 0 40 BDAB COc1ccc(CNCCC(=O)O)cc1 20303554 YXQZHOADCWFPBU-UHFFFAOYSA-N 209.245 1.260 0 40 BDAB COC(=O)C[C@H](CN)c1ccc(F)cc1 57496505 VNRMYROTJKSLET-SECBINFHSA-N 211.236 1.431 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccc(F)cc1 57954776 YAFCYESBJWJEMX-ONGXEEELSA-N 237.230 1.430 0 40 BDAB CCOCC(=O)Nc1nnc(SCC)s1 2069573 BSJCUIOVKFSYJB-UHFFFAOYSA-N 247.345 1.625 0 40 BDAB CON(C)C(=O)c1ccc2nc(C)c(C)nc2c1 12738721 QSVFAPMJKQWPQW-UHFFFAOYSA-N 245.282 1.880 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)c1cc(C)no1 48262966 FPHGCXXXDVAKTM-SNVBAGLBSA-N 238.287 1.482 0 40 BDAB Cc1cc(NCc2cc(C)no2)ncn1 44995596 XVRYYUIQBOTSRS-UHFFFAOYSA-N 204.233 1.694 0 40 BDAB CCCc1noc(CCC(=O)N(CC)CC)n1 58300072 DPUYNSWKWHNHIQ-UHFFFAOYSA-N 239.319 1.823 0 40 BDAB Oc1ncc(Br)c(C(F)(F)F)n1 36457141 MWZXTICAJCNCLC-UHFFFAOYSA-N 242.982 1.964 0 40 BDAB Nc1cccnc1-n1cc(Br)cn1 38053947 KDZBUCADWNAENO-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB COC[C@H](C)NC(=O)c1c(C)oc(C)c1C 12903769 FXEXPBVFHDJJOB-ZETCQYMHSA-N 225.288 1.970 0 40 BDAB CC(C)(C)OC(=O)NC1(CCN)CC1 39091280 BPTZBLNXMXSNFR-UHFFFAOYSA-N 200.282 1.393 0 40 BDAB NCCC[C@H](Cc1ccccc1)C(=O)O 39598150 HFKRAQJDTVSWNX-LLVKDONJSA-N 207.273 1.669 0 40 BDAB C[C@@H]1NCC[C@H]1C(=O)NCc1cccc(F)c1 92951062 FBEXUKMMSDFHSO-JOYOIKCWSA-N 236.290 1.440 0 40 BDAB CC(=O)Nc1cccn2c(C(F)(F)F)nnc12 5631973 FEICTTCVWLUYOZ-UHFFFAOYSA-N 244.176 1.707 0 40 BDAB O=C(O)C1CCN(Cc2ccoc2)CC1 16124615 ORNBBSBTHUIZQK-UHFFFAOYSA-N 209.245 1.576 0 40 BDAB Cc1ccccc1N1CCC[C@H](N)C1=O 70061976 UDWIUYVUFJKMQK-JTQLQIEISA-N 204.273 1.449 0 40 BDAB Cc1ccc(-n2cc(CCO)nn2)c(F)c1 52221352 BXFGOJQADQOLOU-UHFFFAOYSA-N 221.235 1.250 0 40 BDAB C[C@@H](c1ccccn1)N1CCC[C@H](O)C1 72203944 IKDJNGOSFJDSOY-QWRGUYRKSA-N 206.289 1.599 0 40 BDAB C[C@H]1CC[C@@H](C)CN1C(=O)NC[C@@H]1CCCO1 97010168 CUQVXWICDFUSOD-WOPDTQHZSA-N 240.347 1.995 0 40 BDAB C[C@@H](CO)SCc1nc(-c2ccco2)no1 79090509 FZRDTNKCCLRLKH-ZETCQYMHSA-N 240.284 1.944 0 40 BDAB Cc1cnc(CN[C@H](CO)c2ccccc2)o1 97238554 MVADQNSWFDMZFO-GFCCVEGCSA-N 232.283 1.806 0 40 BDAB CCn1cc(NC(=O)Cc2c(C)noc2C)cn1 95949043 KPJPCBQGCLBEEP-UHFFFAOYSA-N 248.286 1.689 0 40 BDAB C[C@H]1CCC[C@H](C(=O)NCc2cccc(=O)[nH]2)C1 95992223 YNPYQZVVURVQQJ-QWRGUYRKSA-N 248.326 1.817 0 40 BDAB CC(=O)NC[C@@H]1CCCN1c1ccccc1 211114025 MJMPEXNAUVDXOO-ZDUSSCGKSA-N 218.300 1.792 0 40 BDAB Cc1nnc(N2CCCCC2)nc1Cl 26443544 DOCAMKZACJRXOQ-UHFFFAOYSA-N 212.684 1.824 0 40 BDAB C[C@H]1C[C@H](N2CCc3sccc3C2)C(=O)O1 36395955 NVMXUEZSJOKUPV-WPRPVWTQSA-N 237.324 1.810 0 40 BDAB O=C(Cc1cccs1)NCC1(O)CCCC1 36110414 SDEQYAYXWDEBKL-UHFFFAOYSA-N 239.340 1.712 0 40 BDAB N[C@@H](Cc1cc(F)c(F)cc1Cl)C(=O)O 39712973 HLAGYGDCXGZDRB-QMMMGPOBSA-N 235.617 1.573 0 40 BDAB O=C(O)[C@@H]1Sc2ccccc2NC1=O 32500886 WBGQRBFYFFAULB-SSDOTTSWSA-N 209.226 1.184 0 40 BDAB CC(C)n1cc(C(=O)[C@H]2C[C@@H]2C(=O)O)cn1 217827788 QYECWMCOVYOLLF-IUCAKERBSA-N 222.244 1.367 0 40 BDAB CCc1nnc(Sc2ccccc2N)n1N 70462237 LTUDHHVEJBCGGI-UHFFFAOYSA-N 235.316 1.288 0 40 BDAB COC(=O)c1ccc(Cl)cc1-n1cnnc1 72210110 PPXDJRUPPLZGLK-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB COCc1cccc(C(=O)N2CCC(O)CC2)c1 32819089 HSNKPHTZDAWQTD-UHFFFAOYSA-N 249.310 1.430 0 40 BDAB OC[C@H]1C[C@@]12CCOc1ccc(F)cc12 218682894 RJIJQAGYWMKAEA-PELKAZGASA-N 208.232 1.858 0 40 BDAB Nc1cccc(COCC(=O)N2CCCCC2)c1 72220908 SWRTTXAANMJABO-UHFFFAOYSA-N 248.326 1.798 0 40 BDAB CN(CCO)Cc1nccc2ccccc12 79422042 LQJCWAFGUFYXSK-UHFFFAOYSA-N 216.284 1.659 0 40 BDAB Cc1cc(S(=O)(=O)N(C)C)sc1C(=O)O 37238820 ACXNUZPQOBMKJB-UHFFFAOYSA-N 249.313 1.005 0 40 BDAB CCOC(=N)CS(=O)(=O)C(C)(C)C 228965978 NVROCPRMQNJKAQ-UHFFFAOYSA-N 207.295 1.213 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1ccccc1F 84324258 GONPGJWLCVIBNF-KOLCDFICSA-N 210.204 1.613 0 40 BDAB Cc1ccnc(NC(=O)[C@@H](N)C(C)C)c1 40458933 IKXQGZXUWROCTQ-JTQLQIEISA-N 207.277 1.312 0 40 BDAB COc1ccccc1OC[C@@H](C)NC(=O)C1CC1 225386255 OZQCAZBYBJEDRP-SNVBAGLBSA-N 249.310 1.989 0 40 BDAB CCOc1ccc(OC)c(CC(=O)OC)c1 82722716 TUSJIXMLPDWELB-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB NNc1cc2c(cc1Br)OCCO2 96029622 VOTQWMACKGCFHX-UHFFFAOYSA-N 245.076 1.506 0 40 BDAB CCC(CC)NC(=O)[C@H](C)CC(=O)OC 96466517 ANHSACRLLKKSSG-MRVPVSSYSA-N 215.293 1.490 0 40 BDAB CC(C)C(CN(C)CCS(C)(=O)=O)C(C)C 330031660 CDTQRAXXWPJWNQ-UHFFFAOYSA-N 249.420 1.891 0 40 BDAB NC(=O)N1CCC2(CC1)CNCc1ccccc12 96268923 JZZSJPNJRVCEEV-UHFFFAOYSA-N 245.326 1.202 0 40 BDAB CCC(CC)CC(=O)NCC(C)(C)O 96468124 OPBXQVNKAHENPS-UHFFFAOYSA-N 201.310 1.700 0 40 BDAB Cc1cc(C(=O)NCC2CCC2)n2nccc2n1 257234493 GTTKVDLDRLJGSB-UHFFFAOYSA-N 244.298 1.568 0 40 BDAB Cc1cc(-n2ccnc2)ccc1C(=O)O 50577054 DNXVJPKGBWVABF-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro COc1cc(NC(=O)[C@H]2CC23CC3)n(C)n1 882945178 LCJHCTTYPXCKQA-SSDOTTSWSA-N 221.260 1.167 0 40 BDAB C/C=C1\c2ccccc2C(=O)[C@@H]1C(N)=O 101288610 QIJLBUAIKJEDLU-CYZOPGGISA-N 201.225 1.388 0 40 BDAB C[C@@H]1CNCC2(COC2)N1Cc1ccccc1 307475419 TZRQEWBOKJPISB-GFCCVEGCSA-N 232.327 1.249 0 40 BDAB COC(=O)[C@@H]1C[C@H](C(=O)O)c2ccccc21 1772820955 LZELGCKDMDZCQS-VHSXEESVSA-N 220.224 1.515 0 40 BDAB CCCS(=O)(=O)N1CCCCCC1 5217405 POOOJDNDEWXNMY-UHFFFAOYSA-N 205.323 1.602 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@H]1CCC[C@H]1O 5899214 ANJVKYOERSWVNC-CCJARXIYSA-N 231.295 1.729 0 40 BDAB CC(C)(C)C(=O)N1CCOC(=O)C1(C)C 12192996 WPKVCACDRDLRQN-UHFFFAOYSA-N 213.277 1.197 0 40 BDAB CCOC(=O)c1c(O)c2c([nH]c1=O)CCCC2 13125679 LOGDXXVRFXBURG-UHFFFAOYSA-N 237.255 1.136 0 40 BDAB Cc1ccccc1NC(=O)CN1CCNC1=S 16768859 DEEZPLLDSVIPPO-UHFFFAOYSA-N 249.339 1.124 0 40 BDAB COc1ccc(OCc2noc(CN)n2)cc1 19786203 VNRBHBXNTIOSFY-UHFFFAOYSA-N 235.243 1.116 0 40 BDAB Cc1cnc([C@H]2CCCN2Cc2cncn2C)[nH]1 205683721 NVYDKVZMUGFIBC-GFCCVEGCSA-N 245.330 1.789 0 40 BDAB CC(C)(C)C(=O)CSc1nnc(N)s1 6906076 HDJYDGCXAMOTNP-UHFFFAOYSA-N 231.346 1.828 0 40 BDAB O=C(C1CC1)N1CCn2nc(C3CC3)cc2C1 575606240 GBGOALLYPIGYMO-UHFFFAOYSA-N 231.299 1.513 0 40 BDAB CCc1nnsc1C(=O)NCC(C)C 40464643 VSPFPTUIJKPFLY-UHFFFAOYSA-N 213.306 1.486 0 40 BDAB CN(C1CCS(=O)(=O)CC1)[C@@H]1C=CCCC1 79469700 OFOJBGZVJPJGAL-LLVKDONJSA-N 243.372 1.604 0 40 BDAB CCNC(=O)N1CCC[C@H]2CN(C)CC[C@H]21 95452822 SDPSGVJOTFDWEW-WDEREUQCSA-N 225.336 1.132 0 40 BDAB Cc1cc(C(=O)N[C@@H]2COC[C@H]2F)c(C)o1 585298932 TXWOVTZKZMWGHN-NXEZZACHSA-N 227.235 1.363 0 40 BDAB Cc1nsc(O[C@H]2Cc3ccccc3[C@H]2N)n1 585652150 LHHWWERXNWWLKT-WDEREUQCSA-N 247.323 1.850 0 40 BDAB O=C(N[C@H]1CCCNC1)c1coc2ccccc12 70391938 OQZHAZIYCOTUPQ-JTQLQIEISA-N 244.294 1.915 0 40 BDAB NC(=O)C[C@@H](CC(=O)O)c1ccc(F)cc1 84498832 AWXZXWCYAOWCSN-QMMMGPOBSA-N 225.219 1.259 0 40 BDAB CNCc1cc(-c2ccc(F)cc2)[nH]n1 50478949 ZGUAJIMDRDBYLF-UHFFFAOYSA-N 205.236 1.935 0 40 BDAB CNC(=O)c1ncoc1-c1ccccc1 107235 QSOGCSLHPCVXSQ-UHFFFAOYSA-N 202.213 1.701 0 40 BDAB COC(=O)CCN1CCc2sccc2C1 20362773 KXSDGSFOMLIQPR-UHFFFAOYSA-N 225.313 1.669 0 40 BDAB CSc1cccc(NC(=O)/C=C\C(=O)O)c1 31723486 GRTHEGPBJDWTID-WAYWQWQTSA-N 237.280 1.988 0 40 BDAB CCNc1nc(NCC)nc(N(C#N)C(C)C)n1 346068 QTGJUTUHXZTTFT-UHFFFAOYSA-N 249.322 1.431 0 40 BDAB O=c1c2cc(Cl)ccc2nc2n1OCC2 1566745 FLAHXYLMSJQSBV-UHFFFAOYSA-N 222.631 1.035 0 40 BDAB CCCOC(=O)CCC(=O)N(CC)CC 1687112 UZCDZCKZKAMXMC-UHFFFAOYSA-N 215.293 1.588 0 40 BDAB CCC(CC)(S[C@@H](C)C(N)=O)C(C)=O 1705167 TWALCPAZMFOHSQ-ZETCQYMHSA-N 217.334 1.741 0 40 BDAB OCCSCCCCCCSCCO 1712902 TUWUPOYDYIRWEI-UHFFFAOYSA-N 238.418 1.998 0 40 BDAB C[C@@]12CC(=O)O[C@@H](C1)C(=O)c1ccccc12 1714484 GTGLATDHGHBEQJ-GWCFXTLKSA-N 216.236 1.846 0 40 BDAB O=C(OC[C@@H]1CCCO1)C1(O)CCCCC1 2044446 QSJNTPNBXUJHGG-JTQLQIEISA-N 228.288 1.404 0 40 BDAB CCc1cc2c(NCCO)ncnc2s1 2332116 PMBXQKQDEKSHMZ-UHFFFAOYSA-N 223.301 1.658 0 40 BDAB N[C@H](CC(=O)O)c1cc(F)c(F)cc1F 2586141 GCWLVOHMBBTSHY-MRVPVSSYSA-N 219.162 1.578 0 40 BDAB CC1(C)NC(=O)N(CNc2ccccc2)C1=O 3097233 ZHLROACMRKIRCQ-UHFFFAOYSA-N 233.271 1.386 0 40 BDAB CCOC(=O)C[C@H]1C[C@H](C)[C@H](O)C1(C)C 4974232 UKCJPXZHJFXEOP-NGZCFLSTSA-N 214.305 1.983 0 40 BDAB CC1CCN(C(=O)c2cnsn2)CC1 6348748 JDKHNGMAJALJSD-UHFFFAOYSA-N 211.290 1.410 0 40 BDAB N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O 6576299 ZUEMQUDNGYLGGA-SNVBAGLBSA-N 240.199 1.173 0 40 BDAB in-vitro O=C(N[C@H](C(=O)O)C1CC1)OCc1ccccc1 54500222 HURBVFYCLCMKGU-NSHDSACASA-N 249.266 1.776 0 40 BDAB C[C@@H]1CNCCN1C(=O)CCC1CCCC1 54370228 ZHXJDXUGYXFBBT-LLVKDONJSA-N 224.348 1.777 0 40 BDAB CCC[C@H]1C(=O)NN=C1c1ccccc1 100028490 XAQCEYCXIRIWEE-SNVBAGLBSA-N 202.257 1.937 0 40 BDAB CCOC(=O)C1=NO[C@H](c2ccccn2)C1 12399093 FONLROIWNFLGIR-JTQLQIEISA-N 220.228 1.462 0 40 BDAB C[C@@H](Cc1ccccc1)NCCN1CCOCC1 22463079 ISEKMORYCCULAL-AWEZNQCLSA-N 248.370 1.539 0 40 BDAB in-man Nc1ccccc1NC(=O)c1cccnc1 873967 CEZRXCCXPZWXNX-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vivo COC[C@H](C)NC(=O)Nc1ccc(OC)cc1 23233262 SEHKNFPVANSAHG-VIFPVBQESA-N 238.287 1.852 0 40 BDAB Cc1n[nH]c(=O)c(Cc2ccccc2)n1 12505412 JNRCHQUYELLAOH-UHFFFAOYSA-N 201.229 1.064 0 40 BDAB in-vitro CCc1noc([C@H](C)N2C[C@H](C)O[C@H](C)C2)n1 42651702 UXPFAMJPHFCUMF-AEJSXWLSSA-N 239.319 1.802 0 40 BDAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1nnc[nH]1 105550115 MSQOJKXMDJKBRW-CIUDSAMLSA-N 220.276 1.570 0 40 BDAB CCn1cc(CNc2cnn(C)c2C)c(C)n1 20350962 MPEJPIKXWNKBJA-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C1CN(Cc2ccccc2Cl)CCN1 7844249 IPASEQMLNCRSKN-UHFFFAOYSA-N 224.691 1.272 0 40 BDAB NC[C@H](CC(=O)N1CCCCC1)c1ccco1 62702216 SPFITKNSTBTZNS-NSHDSACASA-N 236.315 1.725 0 40 BDAB CS(=O)(=O)Nc1cc(Cl)ccc1C(=O)O 57382618 PQJAXHDWTAAULN-UHFFFAOYSA-N 249.675 1.410 0 40 BDAB COC[C@H](O)CN(C)[C@H](C)c1ccccc1F 108301166 XPQVLDFQGLIDLT-GHMZBOCLSA-N 241.306 1.826 0 40 BDAB COc1cc2c(cc1O)CN1CCC(=O)C[C@@H]1C2 24717618 OKUPCJIUKDLYEZ-NSHDSACASA-N 247.294 1.490 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1ccc(Cl)cc1 62712960 KQTBOFSBIPCKRX-SCZZXKLOSA-N 211.648 1.609 0 40 BDAB CC(C)C[C@H](N)C(=O)N(C)Cc1ccco1 35702142 IDTGMOSSOXBFFP-NSHDSACASA-N 224.304 1.611 0 40 BDAB CC(C)CNC(=O)[C@H]1CC(=O)Nc2ccccc21 12976152 SXKWAORTHNPVMG-NSHDSACASA-N 246.310 1.885 0 40 BDAB COC(=O)c1cc(S(C)(=O)=O)ccc1C 13019546 KLIDFFWLTGGXAP-UHFFFAOYSA-N 228.269 1.185 0 40 BDAB CN(CC(C)(C)O)C(=O)c1ccc(Cl)nc1 81745227 DSAZTNMVLKDZGX-UHFFFAOYSA-N 242.706 1.578 0 40 BDAB CC(C)C[C@@H]1NC(=O)N(Cc2cccnc2)C1=O 4000462 AWVMCMOVHULTHY-NSHDSACASA-N 247.298 1.548 0 40 BDAB biogenic C1=CC[C@H]2CN(c3ncnc4[nH]cnc34)C[C@@H]2C1 78371465 BBVZNABOUASIEG-UWVGGRQHSA-N 241.298 1.755 0 40 BDAB CC(C)[C@H](C)N[C@@H](C(N)=O)c1ccc(F)cc1 14221053 WOVSGMPFFGTZLR-JOYOIKCWSA-N 238.306 1.986 0 40 BDAB NC(=O)COc1cc(Cl)cc(Cl)c1 14734562 CKBCYQAFWBQAQH-UHFFFAOYSA-N 220.055 1.858 0 40 BDAB CC(C)[C@@H](OC[C@H]1CCCO1)C(=O)O 19486277 ZTTIAZCVZOGTEI-RKDXNWHRSA-N 202.250 1.291 0 40 BDAB in-vitro CCc1nonc1NC(=O)c1ccc(OC)cc1 9200221 VKERKWJJSRUHTJ-UHFFFAOYSA-N 247.254 1.893 0 40 BDAB O=C(CC1CCC1)NCC(=O)c1ccco1 96010575 ISCOHTUKUTVPPY-UHFFFAOYSA-N 221.256 1.769 0 40 BDAB O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccco1 85006805 LVABXIFXTDAADH-SFYZADRCSA-N 223.228 1.263 0 40 BDAB COc1cc(NC(=O)C[C@@H]2C=CCC2)ncn1 95973856 CYBASIFZSNUHAR-SECBINFHSA-N 233.271 1.780 0 40 BDAB CNC(=S)N1CCO[C@H](c2ccccc2)C1 95953161 ANYWIBAVEOHDBB-NSHDSACASA-N 236.340 1.564 0 40 BDAB CCOC(=O)c1ccc([C@H]2COCCN2)cc1 306145984 XYBQGRSFKUNUPP-GFCCVEGCSA-N 235.283 1.524 0 40 BDAB CC(C)(C)OC(=O)N1CCn2ncc(O)c2C1 306136829 QENZCIOPIXEGSR-UHFFFAOYSA-N 239.275 1.339 0 40 BDAB O=c1[nH]cnc2c1cnn2Cc1ccccc1F 36657705 LLRYNLXVURTWRB-UHFFFAOYSA-N 244.229 1.307 0 40 BDAB CCc1cc(C(=O)N[C@@H](C)CC(C)=O)[nH]n1 129138896 OEMVBPXGXULZCZ-ZETCQYMHSA-N 223.276 1.070 0 40 BDAB COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1CN 218686882 QMZABYYYCUVKLH-TVQRCGJNSA-N 219.284 1.694 0 40 BDAB CC(C)OC1=NS(=O)(=O)c2ccccc21 4502605 GHJISIRJHFHQOE-UHFFFAOYSA-N 225.269 1.561 0 40 BDAB biogenic CC[C@@H](N)c1cnc(N2CCNCC2)c(C)c1 72222542 GSNDNEGNUUQFKB-GFCCVEGCSA-N 234.347 1.209 0 40 BDAB C[C@H](C(=O)N1CCCC1)N1CCCCC1=O 75445252 CFFKKAGYLVSGQG-SNVBAGLBSA-N 224.304 1.010 0 40 BDAB CN1C(=O)[C@H](N)[C@@H]1c1ccccc1Cl 72228277 PWOBDSLRPMOWOO-BDAKNGLRSA-N 210.664 1.180 0 40 BDAB O=C(O)C[C@@H](c1ccccc1)[C@H]1CCCN1 72208302 QIXICHKICLPKEU-NWDGAFQWSA-N 219.284 1.997 0 40 BDAB O=C1CC[C@@]2(c3ccccc3)NCCCCN12 35572411 AAGAEUXQMWSWME-CQSZACIVSA-N 230.311 1.845 0 40 BDAB COCCCNC1CN(C(=O)OC(C)(C)C)C1 71335409 VONDATHCZLSBCB-UHFFFAOYSA-N 244.335 1.232 0 40 BDAB COC(=O)c1c[nH]nc1-c1ccc(OC)cc1 44200001 CBIZXZGPYRXBJZ-UHFFFAOYSA-N 232.239 1.872 0 40 BDAB Cc1cc(F)cc(S(=O)(=O)N2CCCC2)c1 80709478 VQVHNTGXSMNPTH-UHFFFAOYSA-N 243.303 1.919 0 40 BDAB Cc1ccc(CNC(=O)N2CCO[C@H](C)C2)cc1 40058110 OMQNCEORXFDOSF-GFCCVEGCSA-N 248.326 1.925 0 40 BDAB CCCC(=O)Nc1cnc(N2CCCC2)nc1 75161753 NLPJIKPXNSECAX-UHFFFAOYSA-N 234.303 1.815 0 40 BDAB COC(=O)c1cccn1Cc1cccnc1 85346148 PWEMHQHTCRHDGO-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB Nc1ccc(CC(=O)O)c2c1CCCC2 228907459 JHSRRVDWUDPNIR-UHFFFAOYSA-N 205.257 1.775 0 40 BDAB CCCOC1(c2cnn(C)c2)CCNCC1 96525685 MEVSNLITSBPVNU-UHFFFAOYSA-N 223.320 1.425 0 40 BDAB Cc1cccc(N2CC[C@H](OCCO)C2)c1 96528359 VJXMUFWXFPJSMW-ZDUSSCGKSA-N 221.300 1.583 0 40 BDAB CC(C)Oc1n[nH]c(C(=O)O)c1Br 96509299 ZBARWZBGKLSYAL-UHFFFAOYSA-N 249.064 1.658 0 40 BDAB N[C@H]1CCc2c(ccc(=O)n2CC2CC2)C1 96260662 ZTJNNRMCMJKKGE-NSHDSACASA-N 218.300 1.074 0 40 BDAB Cc1n[nH]c([C@@H](N)c2ccc(Cl)cc2)n1 95533927 FVCBOYUCIYRIPQ-VIFPVBQESA-N 222.679 1.815 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1[C@H]2N 256053928 UEVQWWIIKCKFPR-IMSYWVGJSA-N 226.320 1.637 0 40 BDAB COC(=O)C12CCC(CC(=O)O)(CC1)CC2 258329481 APPMGRHYDWAQOV-UHFFFAOYSA-N 226.272 1.975 0 40 BDAB CC(C)Oc1ccnc2c(O)ncnc12 253536394 PDGBPFOCWSTSGK-UHFFFAOYSA-N 205.217 1.518 0 40 BDAB CC(=O)NC[C@H](c1ccco1)n1cccn1 575605228 OPCPBJJSEVXBLR-SNVBAGLBSA-N 219.244 1.202 0 40 BDAB CC(=O)N1CC(Cc2cc(O)cc(O)c2)C1 725239921 FKRFCEVIDLPEEK-UHFFFAOYSA-N 221.256 1.119 0 40 BDAB OCCc1ccc(CCO)c2ccccc12 44380358 IITGGFIQTSDCDB-UHFFFAOYSA-N 216.280 1.909 0 40 BDAB O=C(CSc1ccncc1)NCC1CC1 43812499 FVVQWNBXDSMLAX-UHFFFAOYSA-N 222.313 1.700 0 40 BDAB O=C(O)CC1(N2CCOCC2)CCCC1 68593573 OKYWYCMDEHBGRA-UHFFFAOYSA-N 213.277 1.106 0 40 BDAB in-vitro O=C(Nc1ccncc1)N1CCC[C@@H]1CO 63813386 YKPMXXYAPSXHOM-SNVBAGLBSA-N 221.260 1.070 0 40 BDAB CCOC[C@H](O)CNc1ccc(Cl)cn1 78667374 XNFDNLPTRZFZDS-SECBINFHSA-N 230.695 1.544 0 40 BDAB O=C(O)Cc1cc(F)nc(Br)c1 95761926 LKQXBZZYVACTGP-UHFFFAOYSA-N 234.024 1.610 0 40 BDAB COc1cccc(OC[C@H]2CCCNC2)n1 82458620 FMZINWHMZHRLKK-JTQLQIEISA-N 222.288 1.469 0 40 BDAB COC(C)(C)C(=O)N[C@H]1CSC1(C)C 306955413 QGDNHYRWOHFNKG-ZETCQYMHSA-N 217.334 1.422 0 40 BDAB Cc1nc2ccc(NS(C)(=O)=O)cc2s1 22255128 ICNRYXIRFSTBKQ-UHFFFAOYSA-N 242.325 1.976 0 40 BDAB CN1CCC(CNC(=O)C(C)(C)C)CC1 23013523 CKZSZZQRPXSDFH-UHFFFAOYSA-N 212.337 1.491 0 40 BDAB CCNC(=O)C(=O)Nc1cc(C)ccc1C 5184400 XAGXTCZMFVBUEN-UHFFFAOYSA-N 220.272 1.378 0 40 BDAB Nc1ccc(S(=O)(=O)Nc2ccno2)cc1 5299124 CVLLLVDWOLWLPK-UHFFFAOYSA-N 239.256 1.058 0 40 BDAB O=C(O)c1cc(-c2ccco2)nc(O)n1 12243838 GRYFKAGDKXHBDM-UHFFFAOYSA-N 206.157 1.140 0 40 BDAB CC(C)COC(=O)C[C@@H](N)C(=O)OCC(C)C 19203220 VVKXLCBSWNDXIV-SNVBAGLBSA-N 245.319 1.102 0 40 BDAB N[C@@H](CC(=O)NC[C@@H]1CCCO1)c1ccccc1 19440013 DMZJZKJDHOFBDB-STQMWFEESA-N 248.326 1.372 0 40 BDAB O=C(COc1ccc(Cl)cc1)NCCCO 19780785 UQIZFPLINSASFA-UHFFFAOYSA-N 243.690 1.217 0 40 BDAB CN1CC[C@H](c2ccccc2)[C@H](CO)C1 135769828 PTRITADCAOWGKC-QWHCGFSZSA-N 205.301 1.714 0 40 BDAB COC(=O)COc1ccc(N)c2cccnc12 37657872 QTNAUIKTPPBIBC-UHFFFAOYSA-N 232.239 1.369 0 40 BDAB in-vitro C[C@H]1COC[C@@H](C)N1C(=O)c1cccnc1 12403063 KMEUHLQTEHKEQR-AOOOYVTPSA-N 220.272 1.331 0 40 BDAB COc1cc(CNC(=O)c2cccnc2)ccn1 29195958 JAZJKQZTEAWVMM-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB C[C@H]1C[P@@](=O)(c2ccccc2)OC1=O 494726 CKLWBIKCUCJTTL-RTHLEPHNSA-N 210.169 1.783 0 40 BDAB CC(C(=O)O)=C1CN(C(=O)OC(C)(C)C)C1 95883654 CRYJHDDREVCUTG-UHFFFAOYSA-N 227.260 1.638 0 40 BDAB in-vitro Cc1cccc(C(=O)N2CCC(N)CC2)c1 20267659 NHLWUQOGWIZVMD-UHFFFAOYSA-N 218.300 1.558 0 40 BDAB C[C@H](N)c1ccc2c(c1)CCCC(=O)N2 36949843 SZWJKHVCWYEHOT-QMMMGPOBSA-N 204.273 1.981 0 40 BDAB CC(=O)[C@@H](CCN(C)C)c1ccccn1 1675573 PJADDLLSRBJPQK-LLVKDONJSA-N 206.289 1.706 0 40 BDAB Cc1ccc(NC(N)=S)cc1NC(N)=S 2004070 FETGFQLLOXSXER-UHFFFAOYSA-N 240.357 1.306 0 40 BDAB NC[C@H]1CCCC[C@]1(O)c1cccc(O)c1 2525881 MJTYLDGVLFSXDG-YPMHNXCESA-N 221.300 1.729 0 40 BDAB world CCOC(=O)[C@H](C)[C@@H](O)[C@@H]1CCOC(C)(C)C1 4062112 FZFOOMUZELIHDR-GMTAPVOTSA-N 244.331 1.752 0 40 BDAB biogenic c1cncc(CNCCN2CCCC2)c1 20126770 CPKVUERJSMTFLN-UHFFFAOYSA-N 205.305 1.267 0 40 BDAB OC[C@@H](c1ccccc1)[n+]1ccccc1 6582100 OFFRLEPYOPNDME-ZDUSSCGKSA-N 200.261 1.556 0 40 BDAB CC(=O)NCc1ccc(C(=O)NC(C)C)cc1 32736099 KFGWSNCPYSGWGU-UHFFFAOYSA-N 234.299 1.461 0 40 BDAB O=C(NCc1nc2ccccc2[nH]1)[C@H]1CCCO1 8025548 JGDZBEUSNYOJEM-LLVKDONJSA-N 245.282 1.358 0 40 BDAB Cc1cc(C)cc(N2C(=O)COCC2=O)c1 59474435 ZGIJYFLBGKDDOL-UHFFFAOYSA-N 219.240 1.193 0 40 BDAB COC[C@@H](C)C(=O)Nc1ccc(Cl)cn1 103360721 LDMOGSLVBYSFKW-SSDOTTSWSA-N 228.679 1.956 0 40 BDAB CCCn1c(=O)n(CCC)c2cc(N)c(N)cc21 59549657 KJYQUQWLCDCEOL-UHFFFAOYSA-N 248.330 1.787 0 40 BDAB O=C(C[C@H]1CCCN1)N1CCOc2ccccc21 42171438 USUDCPKPCFIHBA-LLVKDONJSA-N 246.310 1.554 0 40 BDAB C[C@H](C(=O)O)N(C)C(=O)c1ccsc1 54050893 GTMVHSQPNRGRRO-ZCFIWIBFSA-N 213.258 1.293 0 40 BDAB NCc1nnnn1-c1cccc2ccccc12 54744651 FYDFSSQRWRUQPX-UHFFFAOYSA-N 225.255 1.274 0 40 BDAB COC(=O)[C@H](C/C=C/c1ccccc1)NC(C)=O 59625528 HIWFGKURPYYVGU-PPGNKHEKSA-N 247.294 1.768 0 40 BDAB CCCn1ccc(CNCc2cnn(CC)c2)n1 20349884 OOQKHYMUSBJLPH-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CNCC[C@@H]1C2 100099577 IBVSYGIDMGKDQZ-LDYMZIIASA-N 212.293 1.263 0 40 BDAB CCOC(=O)C(=O)CC(=O)C1CCCCC1 26544797 AENZJLQZKJPTQT-UHFFFAOYSA-N 226.272 1.658 0 40 BDAB in-vitro c1ccc(C[C@@H]2CN(C3CC3)CCN2)cc1 56894920 BSRABLAVRKDCRM-CYBMUJFWSA-N 216.328 1.665 0 40 BDAB NC[C@H]1CCCCN1C(=O)c1ccco1 44541620 CSANJIBJQHOPOZ-SECBINFHSA-N 208.261 1.233 0 40 BDAB CS(=O)(=O)c1ccc2c(c1)C1(CC1)CN2 66346330 FETRVDFEMMAZGT-UHFFFAOYSA-N 223.297 1.547 0 40 BDAB COc1ccc(-c2nc(N)ns2)cc1OC 36294225 WDEDMMNPBVPGJS-UHFFFAOYSA-N 237.284 1.805 0 40 BDAB in-vitro O=C(COc1ccccn1)NC1CCCC1 47824064 LZSZABXIPYBUSW-UHFFFAOYSA-N 220.272 1.519 0 40 BDAB C[C@@H]1CN(c2ncnc3ccsc23)CCO1 28806051 SLJZGAMSOSOLGF-MRVPVSSYSA-N 235.312 1.916 0 40 BDAB CC(C)NC(=O)COC(=O)c1ccc(C=O)cc1 3297884 ODCVZZGUNLRBPT-UHFFFAOYSA-N 249.266 1.181 0 40 BDAB Cc1cc(OCC(=O)NCc2ccccc2)no1 8390616 UCPJIQIFQRZMTQ-UHFFFAOYSA-N 246.266 1.678 0 40 BDAB CCNC(=O)CN(CC)C(=O)c1ccccc1 48311273 CTRDMIGDGSDQIY-UHFFFAOYSA-N 234.299 1.285 0 40 BDAB Cc1cccc(CNC(=O)c2ccc(=O)[nH]c2)n1 48481858 XTYDDGFBATVCRT-UHFFFAOYSA-N 243.266 1.008 0 40 BDAB CCNC(=O)[C@@H]1Cc2ccccc2S1 12907439 KYKDMOBKFTVWOM-JTQLQIEISA-N 207.298 1.840 0 40 BDAB CC(C)(C)C(=O)N1CCCN2CCC[C@H]2C1 70266513 BATBBWMKUVUXPK-NSHDSACASA-N 224.348 1.729 0 40 BDAB COC(=O)c1ccc(OC(F)F)cc1N 1535542736 UWFQGTKPDRIDAR-UHFFFAOYSA-N 217.171 1.657 0 40 BDAB CNC(=O)c1cn(C)c2ccc(F)cc2c1=O 22236116 MOKUPSNVZNQBMM-UHFFFAOYSA-N 234.230 1.037 0 40 BDAB CN(C)S(=O)(=O)N(C)Cc1ccccc1F 65592275 QDCBXCSLPKCYDU-UHFFFAOYSA-N 246.307 1.064 0 40 BDAB O=C(O)[C@@H]1CCCC(=O)N1Cc1ccccc1 113490590 MQGDIMKFAHSDQP-NSHDSACASA-N 233.267 1.652 0 40 BDAB COc1ccc(CNCCN(C)C)cc1OC 19582932 CISCZWBNIQPITJ-UHFFFAOYSA-N 238.331 1.355 0 40 BDAB CCCNS(=O)(=O)c1ccc(OCC)nc1 96005755 LSEPHCGWDNIHIJ-UHFFFAOYSA-N 244.316 1.169 0 40 BDAB Cc1n[nH]cc1CNCc1ccccc1CO 97160047 WDZCSVJXDQYSBN-UHFFFAOYSA-N 231.299 1.500 0 40 BDAB Cc1occc1C(=O)Nc1nnc(C)n1C 97107903 LFAHWANOMQVFCD-UHFFFAOYSA-N 220.232 1.277 0 40 BDAB NC(=O)[C@]1(CCCc2cccnc2)CCCN1 72343788 CAMMWAXREIWRSP-ZDUSSCGKSA-N 233.315 1.012 0 40 BDAB COC(=O)[C@H]1O[C@]12CCc1ccccc12 84324054 ZZSLTZSRGCSADP-PWSUYJOCSA-N 204.225 1.400 0 40 BDAB COc1ncnc(N)c1CNc1cncc(C)c1 95430907 AWYXASBOHHGDAU-UHFFFAOYSA-N 245.286 1.383 0 40 BDAB COCCCC(=O)Nc1ccncc1F 95975734 SXZZPVULNJXHFD-UHFFFAOYSA-N 212.224 1.586 0 40 BDAB Cc1cc(NC(=O)N(C)CC(C)(C)O)ccn1 95981948 XWABRPDYPYIVIC-UHFFFAOYSA-N 237.303 1.625 0 40 BDAB C[C@@H]1[C@@H](C(=O)O)CCN1c1ccccc1 74203046 NHNOUTFQKIQWLT-KOLCDFICSA-N 205.257 1.986 0 40 BDAB in-vitro CCCOC(=O)COc1ccc(C=O)cc1 20134189 OYSKRXJRIJQSIJ-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB COC(=O)CCNCc1ccc(OC)cc1 36888743 YLWNVTALHWOXLA-UHFFFAOYSA-N 223.272 1.348 0 40 BDAB in-vitro C[C@H](C(=O)N1CCCCC1)N1CCCCC1=O 75445179 ZNKXAEAOARXXIX-LLVKDONJSA-N 238.331 1.400 0 40 BDAB COc1cccc(C(=O)NC2CC2)c1C 72115332 KBNBSDHSMYGQBT-UHFFFAOYSA-N 205.257 1.896 0 40 BDAB O[C@@H](CNC1CC1)COc1ccc(Cl)cc1 32099997 RUXHKSZLGZBVRB-NSHDSACASA-N 241.718 1.832 0 40 BDAB Cc1n[nH]cc1C(=O)N1CCC[C@@H]1c1cc[nH]n1 72357286 XLCDPZMKTGGKFW-LLVKDONJSA-N 245.286 1.419 0 40 BDAB Cc1cc(=O)[nH]cc1[C@@H]1CCCCN1C=O 72218172 QKFUKVVKTQNLRU-NSHDSACASA-N 220.272 1.367 0 40 BDAB NC[C@H](c1cc(F)ccc1F)N1CCOCC1 37233437 JUTUPMHRIVKLDR-GFCCVEGCSA-N 242.269 1.297 0 40 BDAB N[C@@H](Cc1ccccc1)C(=S)N1CCCC1 72228934 DKMBASTWMXHVNH-LBPRGKRZSA-N 234.368 1.980 0 40 BDAB O=S(=O)(O)c1cccc2c1ccc1[nH]cnc12 70461236 MMIXBECVMWXDHH-UHFFFAOYSA-N 248.263 1.963 0 40 BDAB CC(C)n1cc([C@@H](O)C2(CN)CCC2)cn1 85395980 CUMCYGMAHDAZQE-LLVKDONJSA-N 223.320 1.626 0 40 BDAB O[C@@H]1C[C@@H](C(F)(F)F)Cc2ncncc21 85399232 NUQFAOLYAZFSFQ-YLWLKBPMSA-N 218.178 1.635 0 40 BDAB CCc1c(C(=O)O)nn(C)c1Br 225807818 HCJSBLGUWWRSOX-UHFFFAOYSA-N 233.065 1.443 0 40 BDAB Cc1cc(C)cc(NC(=O)c2cc(N)n[nH]2)c1 80634617 FJMRNYKVSZGWOD-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB CCN(CC)C(=O)c1ccccc1CN 82697351 PMZHIBZDJGZBIQ-UHFFFAOYSA-N 206.289 1.627 0 40 BDAB O=c1cccnn1CCCOCc1ccccc1 195417252 KLMJNQYBHCMUQI-UHFFFAOYSA-N 244.294 1.850 0 40 BDAB NC(=O)c1c(-n2cnnc2)sc2c1CCCC2 96306190 KBGHJWUVRJDHSD-UHFFFAOYSA-N 248.311 1.307 0 40 BDAB CCOC(=O)c1nn(C)c2c1C(=O)CCC2 96861415 FLANZYQGPSOTEB-UHFFFAOYSA-N 222.244 1.116 0 40 BDAB c1cc([C@@H]2CCCNC2)n(C2CCOCC2)n1 96509756 NOWPCQVPCDCQMJ-LLVKDONJSA-N 235.331 1.702 0 40 BDAB CN1CC(=O)N(c2cccc(F)c2)C1=S 96170819 GGMFJFGJQWQNPS-UHFFFAOYSA-N 224.260 1.389 0 40 BDAB Nc1cccnc1OC[C@@H]1CC1(F)F 96515873 GUUFZKIWHZYOMQ-LURJTMIESA-N 200.188 1.698 0 40 BDAB CCOC[C@H]1OCCc2cn(CCOC)nc21 96044232 RBQRRVJUVGRADS-LLVKDONJSA-N 240.303 1.180 0 40 BDAB c1cnc(N2CCC[C@@]3(CCNC3)C2)nc1 257697675 KOXIQDDHDRTARB-LBPRGKRZSA-N 218.304 1.057 0 40 BDAB O=C(O)c1conc1[C@H](O)c1ccccc1 396137325 CCDDHDNFBNINSM-SNVBAGLBSA-N 219.196 1.455 0 40 BDAB CCO[C@@H](CC)C(=O)Nc1ccn(C)n1 48333425 WGCWVVYPNCMAPC-QMMMGPOBSA-N 211.265 1.174 0 40 BDAB CC(C)(N)[C@H](O)c1ccc(F)cc1F 85071577 VKMQASQSRACRFG-SECBINFHSA-N 201.216 1.736 0 40 BDAB CC(=O)NCCN[C@H](C)Cc1ccccc1C 97103939 NFXAWYMQKBXZIH-GFCCVEGCSA-N 234.343 1.652 0 40 BDAB Cc1c(NC2=NCCN2)ccc2ncccc12 203349962 FCRZSJQZPZTROM-UHFFFAOYSA-N 226.283 1.914 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@H]1CCCCN1 4202879 MUSQIVDXVNJORG-QMMMGPOBSA-N 200.282 1.611 0 40 BDAB CNCc1cc2cc(C)ccc2nc1O 5248735 RJOXJCRKEBMZOQ-UHFFFAOYSA-N 202.257 1.968 0 40 BDAB COc1cc(OC)c2oc(=O)c(CO)cc2c1 13327898 VEUJKFCQTBOEQL-UHFFFAOYSA-N 236.223 1.303 0 40 BDAB CCCn1c(NN)nc2ccccc2c1=O 15424527 OVIUHAIFLZSTOJ-UHFFFAOYSA-N 218.260 1.092 0 40 BDAB CC(=O)OC(OC(C)=O)c1ccccn1 17428117 DBHMEBUYCVXYKO-UHFFFAOYSA-N 209.201 1.206 0 40 BDAB CC1(C)CC(=O)c2c([nH]c3nc(=O)[nH]cc23)C1 17917321 CELADYASIPTVOT-UHFFFAOYSA-N 231.255 1.406 0 40 BDAB CC(C)OCCCNCc1ccn(C)n1 163781290 XVPBROCGKZUHQF-UHFFFAOYSA-N 211.309 1.325 0 40 BDAB CC(=O)N(C)c1nnc(-c2ccccn2)s1 1348847 FHBMELAPKQZBIK-UHFFFAOYSA-N 234.284 1.583 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2CNC[C@H]21 238172343 PQXYSUUKESSQRK-HTQZYQBOSA-N 248.273 1.460 0 40 BDAB Cc1cc(N2C[C@H](C(=O)O)C3(CCC3)C2)ncn1 575608881 PRYOTBBSELUWBG-SNVBAGLBSA-N 247.298 1.476 0 40 BDAB Cc1cccc(C)c1OCCn1cncn1 236028 GHEYKENYRQEQIR-UHFFFAOYSA-N 217.272 1.974 0 40 BDAB Cc1cnc(N2C[C@@H]3CCCC[C@@]3(CO)C2)nc1 1888843705 VFLLXPNAPKPEIM-JSGCOSHPSA-N 247.342 1.774 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC(n2nccn2)C1 1849492712 IXNVUWITBSEXCJ-JTQLQIEISA-N 232.287 1.018 0 40 BDAB CC(C)NC(=O)C(=O)Nc1cc(F)ccc1F 5251164 PIWVZSFPSUTLPO-UHFFFAOYSA-N 242.225 1.428 0 40 BDAB O=C(O)c1ccc2nnc(C3CC3)n2c1 50615287 IQIUVUKBNCBABR-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB in-vitro CCCn1nnnc1CSc1ccccn1 40477961 KJTBNNHGTIOZTE-UHFFFAOYSA-N 235.316 1.770 0 40 BDAB CC(C)(C)CNC(=O)c1ccc(Cl)nn1 40494833 BJRVYTVCVBUTRB-UHFFFAOYSA-N 227.695 1.906 0 40 BDAB CC(C)(C)OC(=O)C1(CCCO)CC1 1857794533 WKWMEZKMPVVEFL-UHFFFAOYSA-N 200.278 1.881 0 40 BDAB CC1=NN(C(=O)C2CC2)[C@@](O)(c2ccncc2)C1 269829 UGWIKWDOWFXDOD-ZDUSSCGKSA-N 245.282 1.245 0 40 BDAB CCS(=O)(=O)c1nccc(C(F)(F)F)n1 2554309 FTZBCPRYNJKRIU-UHFFFAOYSA-N 240.206 1.289 0 40 BDAB COC(=O)[C@H]1CC[C@@H](C(=O)O)C1(C)C 3172358 GUWTYPYGDNFFPO-NKWVEPMBSA-N 200.234 1.296 0 40 BDAB COCCCn1c(S)nnc1-c1ccco1 4993902 GBUGGMSTCGNXAV-UHFFFAOYSA-N 239.300 1.863 0 40 BDAB COc1ccc([C@H](O)[C@H](C)S(C)(=O)=O)cc1 54930699 OIXQHYPNQWRHLM-GZMMTYOYSA-N 244.312 1.162 0 40 BDAB CCN(CC)C(=O)C(=O)NCc1ccccc1 59516078 UXXOCFZWFKYGKV-UHFFFAOYSA-N 234.299 1.171 0 40 BDAB O=C1Cc2cc(NC(=O)C3CC3)ccc2N1 8803831 UISMHZUFLTWTMD-UHFFFAOYSA-N 216.240 1.530 0 40 BDAB CCN1C(=O)Cc2cc(NC(=O)OC)ccc21 8736203 GTJHKJWDXIFVGU-UHFFFAOYSA-N 234.255 1.774 0 40 BDAB CCN(C[C@@H]1CCCO1)C(=O)c1ccc(N)cc1 42467271 XWGQERSPVIXALC-ZDUSSCGKSA-N 248.326 1.910 0 40 BDAB O=C(c1cc(F)cc(F)c1)N1CC[C@@H](O)C1 61704377 GKPXCMYJXMGYTH-SNVBAGLBSA-N 227.210 1.172 0 40 BDAB COC(=O)[C@@H](O)CCCc1ccccc1 34451762 RFHCTDQZRLDGQU-NSHDSACASA-N 208.257 1.543 0 40 BDAB Cc1cc(C)nc(NC(=O)[C@@H]2CCCO2)c1 1466474 KZYIGBVLTRFUGY-JTQLQIEISA-N 220.272 1.816 0 40 BDAB Cc1noc(C)c1CS[C@@H](C)C(N)=O 25316988 IBYBRDXDRMGWCR-ZETCQYMHSA-N 214.290 1.398 0 40 BDAB Cc1ccsc1C(=O)N1CCC(CN)CC1 44512959 CQTFAYSUINHWOW-UHFFFAOYSA-N 238.356 1.867 0 40 BDAB COC(=O)CCC(=O)N1CCC(C)CC1 44907052 RGVJUDNVQWREJB-UHFFFAOYSA-N 213.277 1.198 0 40 BDAB COC[C@@H](C)N(C)C(=O)c1ccnc(Cl)c1 37992159 CCOBKXHFYORGNL-MRVPVSSYSA-N 242.706 1.842 0 40 BDAB COC(=O)CCn1cc(C(F)(F)F)ccc1=O 70138098 VPCZQFAIFRDULS-UHFFFAOYSA-N 249.188 1.430 0 40 BDAB in-vitro CSCCC(=O)N1C[C@H](C)OC[C@@H]1C 69441388 PWLRKKHCQUYNRK-IUCAKERBSA-N 217.334 1.375 0 40 BDAB COc1ccccc1C[n+]1cccc(C(N)=O)c1 13135444 AZWSDYYQLVXIFZ-UHFFFAOYSA-O 243.286 1.130 0 40 BDAB CCOC(=O)c1cnc(NC(C)=O)s1 38538050 SBDHKMXKGFVKBN-UHFFFAOYSA-N 214.246 1.278 0 40 BDAB COc1ccc(CNC(=O)C2CC2)cc1C(=O)O 13392823 BODLHSFAVOCZDO-UHFFFAOYSA-N 249.266 1.420 0 40 BDAB O=C1Cc2ccccc2C2(CCNCC2)O1 64034193 UCWQMWXINXCTRR-UHFFFAOYSA-N 217.268 1.365 0 40 BDAB Cc1cnn([C@H](C)[C@@H](C)NCc2nccn2C)c1 69582384 GVRTVVOAQCJPLR-VXGBXAGGSA-N 247.346 1.664 0 40 BDAB CCCCn1cnc2snnc2c1=O 4477821 GUSADGVPRIJNPC-UHFFFAOYSA-N 210.262 1.048 0 40 BDAB COC(=O)C(=O)c1cccc(F)c1F 306870406 VIOMJXMEPMOJNA-UHFFFAOYSA-N 200.140 1.321 0 40 BDAB C[C@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccccc1 4727389 JVGNGXYORDYMPR-ONGXEEELSA-N 232.283 1.142 0 40 BDAB CC(=O)c1ccc(OCCN(C)C)cc1 19518036 BORAIMRIXNKUFQ-UHFFFAOYSA-N 207.273 1.830 0 40 BDAB in-vitro Cc1noc(C)c1N(C)CCCS(C)(=O)=O 84025500 VGTXHXKMKSMOAE-UHFFFAOYSA-N 246.332 1.162 0 40 BDAB CCOC(=O)CC(=O)c1ccc(OC)cc1F 75903663 FPBQJGFCDJXLLF-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB Cc1cccc(Nc2ncnc3c2cnn3C)n1 9532158 KFDPXPQRLCXSBG-UHFFFAOYSA-N 240.270 1.810 0 40 BDAB CC(C)OCCCCNC(=O)N1CCCC1 97083577 BDKKUKGBWDDRIW-UHFFFAOYSA-N 228.336 1.997 0 40 BDAB C[C@H](c1ccc(F)c(F)c1)[S@](=O)CCO 97046674 NOHUOIMEPOHISK-MLXNANBUSA-N 234.267 1.767 0 40 BDAB C[C@H](CO)N[C@@H]1CSCCc2ccccc21 95420764 OTHBWZCSLCVBSI-ZWNOBZJWSA-N 237.368 1.987 0 40 BDAB CCOC(=O)c1c(C)sc2nc[nH]c(=O)c12 85347936 GRGPUPAJSBSZAS-UHFFFAOYSA-N 238.268 1.470 0 40 BDAB CCc1cc(Br)cnc1N 95836970 JYVIQBPXESSJDR-UHFFFAOYSA-N 201.067 1.989 0 40 BDAB in-vitro O=C(C1CCOCC1)N1CCc2ccccc2C1 60781005 LOQCLKOSEICJKB-UHFFFAOYSA-N 245.322 1.998 0 40 BDAB CC(=O)N1CCOC[C@@H]1c1ccc(F)cc1 74560805 DNTQZPYBILPKNK-GFCCVEGCSA-N 223.247 1.746 0 40 BDAB CCn1cc(Cl)c(-c2nnc(N)s2)n1 408717837 XBSFDUINTNRWSQ-UHFFFAOYSA-N 229.696 1.657 0 40 BDAB C[C@H](Cn1cc(Cl)cn1)C(=O)N1CCCC1 32611186 ZCUZDODAYZGIBH-SECBINFHSA-N 241.722 1.795 0 40 BDAB COC(=O)c1cnc(N2CCOCC2)c(C)c1 72221134 QOVOMYHCWBXDNO-UHFFFAOYSA-N 236.271 1.013 0 40 BDAB COc1ccc(NC(=O)c2cc(N)nn2C)cc1 72338195 GOLCJSADXYYSMN-UHFFFAOYSA-N 246.270 1.263 0 40 BDAB COc1ccc2c(c1OC)CNCCC2 225742705 DFNFDHRPLLRVQC-UHFFFAOYSA-N 207.273 1.740 0 40 BDAB CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 41392702 RMIUXTCEJDDMHE-LBPRGKRZSA-N 239.340 1.306 0 40 BDAB COCCN(C[C@H]1CCCO1)C[C@H]1CCCO1 47549318 OECDEOYNZSIQTC-CHWSQXEVSA-N 243.347 1.293 0 40 BDAB Cc1ccc(CN2C[C@@H]3CNC[C@@H]3C2)o1 85282232 BDRMEZWQCQXSOH-PHIMTYICSA-N 206.289 1.239 0 40 BDAB CCOC(=O)[C@H]1CNc2ccc(OC)cc2C1 141605077 HXMJRPZZIHNHSG-SNVBAGLBSA-N 235.283 1.843 0 40 BDAB CC(C)C[C@@H](C(=O)O)[C@H](O)C(F)(F)F 199563150 HLFFBRWLHAWACM-RITPCOANSA-N 214.183 1.657 0 40 BDAB C[C@H](N)c1nc2cnccc2n1CC1CC1 96510509 SZWQIKMZXHZTEK-QMMMGPOBSA-N 216.288 1.861 0 40 BDAB CN1CCC[C@@H]1c1n[nH]c2c1[C@@H](N)CCC2 96515793 ZVFZUUAVIAYGQA-WCBMZHEXSA-N 220.320 1.513 0 40 BDAB COCCOc1cc(C)cc(C)c1CN 96526194 XCYNHBZXURQZMB-UHFFFAOYSA-N 209.289 1.787 0 40 BDAB Clc1nccn2nc3c(c12)COCC3 95883521 VWDPAFULVQBXHJ-UHFFFAOYSA-N 209.636 1.455 0 40 BDAB C[C@H]1CCc2nnc(N3CCNCC3)cc2C1 96530182 JGFSGAXOSQOWPZ-JTQLQIEISA-N 232.331 1.011 0 40 BDAB Cc1cc(CNCCCOC(C)C)n(C)n1 256053754 SRSRRYRJLGDMMW-UHFFFAOYSA-N 225.336 1.633 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@@H](CN)C2 256053873 TYYIIMBBHKILHG-ZRUFSTJUSA-N 240.347 1.885 0 40 BDAB CC(=O)Cc1ccc(-n2nnnc2C)cc1 95913012 PKRAXSAEOBCYAM-UHFFFAOYSA-N 216.244 1.102 0 40 BDAB Cc1cc(Br)cnc1-c1nc[nH]n1 642882954 YYGFDORUIHQGNA-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)Cc1cccs1 42534282 RVKRHICZPVFPSR-SNVBAGLBSA-N 249.339 1.692 0 40 BDAB Cc1ccc(S(=O)(=O)C[C@@H](C)O)cc1 68590624 FKWONTUYTTWYST-SECBINFHSA-N 214.286 1.150 0 40 BDAB in-vitro O=C(CO)c1cc(F)ccc1Br 953117257 RLUFYNCWIPGYGN-UHFFFAOYSA-N 233.036 1.763 0 40 BDAB CCOC(=O)CCCCN1CCOCC1(C)C 96417405 RQSJKRZTHSFOKL-UHFFFAOYSA-N 243.347 1.831 0 40 BDAB N=c1cc2c(C3CCNCC3)c[nH]c2c[nH]1 380626907 CZBJQQOBYSDIDA-UHFFFAOYSA-N 216.288 1.442 0 40 BDAB NCC[C]1CCc2ccc3c(c21)CCO3 1560407589 FJCKAHXGAZOEFS-UHFFFAOYSA-N 202.277 1.839 0 40 BDAB CCCCC[C@@H](C)C1C(=O)NC(=O)NC1=O 5550805 UTLKZNKWPYNDNT-SSDOTTSWSA-N 226.276 1.185 0 40 BDAB C[C@H]1Nc2cccc(C(=O)O)c2N[C@@H]1C 12357149 DNUXGRUMNHZRSV-RNFRBKRXSA-N 206.245 1.999 0 40 BDAB Nc1cc(Nc2ccccc2)nc(N)n1 15884414 XWBNHTPDQLDGES-UHFFFAOYSA-N 201.233 1.385 0 40 BDAB Cc1cc(C)nc(-n2cc(C=O)cn2)n1 19432428 OAFLRMJOFPXURE-UHFFFAOYSA-N 202.217 1.092 0 40 BDAB CC(=O)NC[C@@H]1C[C@H](NC(C)=O)CC(C)(C)C1 6317891 KUNBHISKOQAFAA-NEPJUHHUSA-N 240.347 1.454 0 40 BDAB Cc1cnc(NC(=O)[C@H](C)n2cncn2)s1 27584933 RFWVCFKBKQKODA-ZETCQYMHSA-N 237.288 1.243 0 40 BDAB CCOC(=O)c1cc(OC)c(F)cc1N 50034181 FVGGZVBYTCGIED-UHFFFAOYSA-N 213.208 1.593 0 40 BDAB in-vitro CCNC(=O)c1ccc2nc(N)sc2c1 20154881 UGJIZPMMSRTKEY-UHFFFAOYSA-N 221.285 1.628 0 40 BDAB NCC1CCN(C(=O)Cc2ccccc2)CC1 20182523 ZOIMHMPVUNOXNM-UHFFFAOYSA-N 232.327 1.426 0 40 BDAB Cc1ccc(O)c(C(=O)N2CCSCC2)c1 20257485 GFBNQWORCHPLPL-UHFFFAOYSA-N 237.324 1.890 0 40 BDAB in-vitro COC(=O)c1ccoc1CN1CCC(O)CC1 50683158 PDMNYGHPXSWBSM-UHFFFAOYSA-N 239.271 1.023 0 40 BDAB C[C@H]1CCCCN1CC(=O)N1CCO[C@H](C)C1 40477863 DZAPCBAKEAJGQU-NWDGAFQWSA-N 240.347 1.108 0 40 BDAB O=C(NCc1nnc2n1CCC2)C1CCCCC1 40481203 KSMNFLBHMIFELC-UHFFFAOYSA-N 248.330 1.421 0 40 BDAB CC(C)(C)SCC(=O)N1CCOCC1 40459404 SNBNKKMMRIJUBK-UHFFFAOYSA-N 217.334 1.377 0 40 BDAB CSc1nc(N)nn1-c1ccccc1 43457 VKJNMOVBGNNKIM-UHFFFAOYSA-N 206.274 1.571 0 40 BDAB COc1cc(OC)c2c(c1)O[C@H]1OC(=O)C[C@@H]21 1708683 WEMBJULXMKZRNL-MADCSZMMSA-N 236.223 1.453 0 40 BDAB Nc1cccc(C(CC(=O)O)CC(=O)O)c1 1857386 VJOHNIDHRQRXBJ-UHFFFAOYSA-N 223.228 1.302 0 40 BDAB CC[C@](C)(O)CCN1C(=O)c2ccccc2C1=O 2044342 XNHBKGPGJFPRDX-AWEZNQCLSA-N 247.294 1.834 0 40 BDAB C[C@@H](c1cc(F)ccc1F)N(C)CC(N)=O 52075196 AGGDHGMIRYGKGP-ZETCQYMHSA-N 228.242 1.443 0 40 BDAB CCCn1cccc1C(=O)NCc1cc[nH]n1 41016885 IYTJYQIMWFWTPM-UHFFFAOYSA-N 232.287 1.551 0 40 BDAB CCOC(=O)n1[nH]c(=O)c2ccccc21 482073 RFZCKRFBTMJGTK-UHFFFAOYSA-N 206.201 1.334 0 40 BDAB in-vitro CC(C)[C@H](NCc1ccncc1)C(=O)O 21951491 FLQWPIIASWTKFC-JTQLQIEISA-N 208.261 1.280 0 40 BDAB in-vitro CCC(=O)c1cn(CC(N)=O)c2ccccc12 560806 YPPHVIRIWZIARP-UHFFFAOYSA-N 230.267 1.719 0 40 BDAB COc1cccc(C(=O)C2C(=O)CCC2=O)c1 100675869 WQTYFGRXLFZGDK-UHFFFAOYSA-N 232.235 1.426 0 40 BDAB CN(C)C(=O)C(=O)[C@H]1C=Cc2ccccc21 104134929 PTSDDMBPAUOIBG-NSHDSACASA-N 215.252 1.454 0 40 BDAB Cc1cc(CN(C)C[C@H]2CCCO2)no1 42132292 LABXDELOGHQCNX-LLVKDONJSA-N 210.277 1.594 0 40 BDAB O=C(c1cc(-c2ccco2)[nH]n1)N1CCCC1 12535147 CBJXCYRIBLJXDG-UHFFFAOYSA-N 231.255 1.906 0 40 BDAB CCCNC(=O)CN(C)Cc1ccc(C)o1 42978281 PSILGPWULLMUCC-UHFFFAOYSA-N 224.304 1.546 0 40 BDAB NC[C@H](O)c1c(Cl)cccc1Cl 20216672 QGRKTIWYKAIGEL-ZETCQYMHSA-N 206.072 1.986 0 40 BDAB in-vitro Cc1cc(C)nc(NC(=O)[C@H]2CCCO2)c1 1466473 KZYIGBVLTRFUGY-SNVBAGLBSA-N 220.272 1.816 0 40 BDAB CON(C)C(=O)c1cc(F)cc(F)c1 35784572 NAGFTAKIGZFDQR-UHFFFAOYSA-N 201.172 1.598 0 40 BDAB COC[C@@H](C)OC(=O)Cc1ccccc1N 20155668 UJASSNZRHYZXLU-SECBINFHSA-N 223.272 1.389 0 40 BDAB Cc1cc(C(=O)N[C@H](C)c2ccncc2)on1 27406145 ODSADWUGZRZRJX-SECBINFHSA-N 231.255 1.869 0 40 BDAB CCOC(=O)N(C)CC(=O)N1CCCCCC1 44950615 FATWDZMDMQBPEM-UHFFFAOYSA-N 242.319 1.477 0 40 BDAB CCO[C@H](C)C(=O)Nc1cccc2cn[nH]c12 58355860 MPUXRZVZGUSFFB-MRVPVSSYSA-N 233.271 1.926 0 40 BDAB CN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 12973855 DBILQXKHJKWNLN-GFCCVEGCSA-N 246.310 1.123 0 40 BDAB O=C(NCc1ccccn1)Nc1cn[nH]c1 65417809 WXOSCTXPUJQCJA-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB Cc1ccc(C(=O)O[C@H]2CCOC2=O)cc1 8924271 IZJFEOFCZKUPSM-JTQLQIEISA-N 220.224 1.467 0 40 BDAB CCOc1ccccc1-c1nnc(S)n1N 6914333 RQKTUPNWHFQWBD-UHFFFAOYSA-N 236.300 1.346 0 40 BDAB COC(=O)c1cccc(CNC2CCNCC2)c1 67800997 PDJWWOXMHAYPSL-UHFFFAOYSA-N 248.326 1.315 0 40 BDAB COc1cccc(-c2noc([C@H](C)N)n2)c1 19785453 GPXWGDSAEYYRAQ-ZETCQYMHSA-N 219.244 1.765 0 40 BDAB in-vitro CC(C)[C@@H]1CN(C)CCN1Cc1csnn1 97139306 QDYOXUOPOAANGF-NSHDSACASA-N 240.376 1.310 0 40 BDAB CC(=O)Nc1cccc(Cn2ncsc2=O)c1 97101557 JLZKCNYCBBTIPI-UHFFFAOYSA-N 249.295 1.312 0 40 BDAB CCOc1cc(CNC(=O)[C@@H]2C[C@@H]2C)ccn1 76280725 QTTTYFVQJUTBKZ-GXSJLCMTSA-N 234.299 1.753 0 40 BDAB OCC[C@H]1CCN(c2cncc(Cl)n2)C1 78366238 RHUXAZQYBNEQJW-MRVPVSSYSA-N 227.695 1.339 0 40 BDAB COCc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 88570084 GZIIMYNXPZKWPB-NWDGAFQWSA-N 235.283 1.221 0 40 BDAB CCc1ccc2ncc3c(=O)n(C)[nH]c3c2c1 64873725 SZBXNQATGTWYPO-UHFFFAOYSA-N 227.267 1.977 0 40 BDAB COC(=O)[C@@H]1CC[C@@H](c2ccccc2)N1 34622782 PLTYXWQEMLQCPO-QWRGUYRKSA-N 205.257 1.653 0 40 BDAB Cc1cc(CCC(=O)O)nc([C@H]2CCCN2C)n1 72363391 YUNQUIBBLIFJKL-LLVKDONJSA-N 249.314 1.569 0 40 BDAB COC(=O)C1CCN(C(=O)c2cccnc2)CC1 33028982 UQVDTUXTXPONAL-UHFFFAOYSA-N 248.282 1.107 0 40 BDAB CN(C[C@@H]1CCCCN1)C(=O)OC(C)(C)C 79437565 LTMLIVOSJQDOAG-JTQLQIEISA-N 228.336 1.995 0 40 BDAB Cc1nn(CC(=O)O)c(C)c1[C@@H]1CCCN1 217458490 PBNSBWYHRBNQFR-VIFPVBQESA-N 223.276 1.009 0 40 BDAB CCN(C)c1ncccc1[C@@H]1CCCN1 72212758 JNBGVZHNVHDMHE-NSHDSACASA-N 205.305 1.962 0 40 BDAB CC(C)[C@@H](N)c1nc2ccccc2n1CCO 37900706 SFWGKDRDTHHZGC-GFCCVEGCSA-N 233.315 1.684 0 40 BDAB CN[C@@H](CO)c1c(F)cccc1Cl 38121307 SZYYDIFLVQCFAJ-QMMMGPOBSA-N 203.644 1.732 0 40 BDAB Cc1noc([C@H]2CCN(c3cnccn3)C2)n1 72381636 VHWZBBLJWYVOQH-VIFPVBQESA-N 231.259 1.162 0 40 BDAB CC(C)N1CCC[C@@H](c2cccc(C(N)=O)n2)C1 72356940 KKHVEJRECIKNHZ-LLVKDONJSA-N 247.342 1.768 0 40 BDAB Cc1nnnn1CCCC(=O)OC(C)(C)C 186625505 UODFABSEMZSUBJ-UHFFFAOYSA-N 226.280 1.103 0 40 BDAB C[C@H]1CCCN(C(=O)C2CCN(C)CC2)C1 74713299 JFUHNXHVPCJBJQ-NSHDSACASA-N 224.348 1.587 0 40 BDAB CC(=O)Cn1ccc(=O)c2cc(F)cc(F)c21 40164154 DONZYIPXRJKYIW-UHFFFAOYSA-N 237.205 1.869 0 40 BDAB C[C@@H]1CCCN(C(=O)COCC(F)(F)F)C1 40107202 KAFCDMHWFZQHGB-MRVPVSSYSA-N 239.237 1.824 0 40 BDAB c1ccc(N2CC[C@@]3(CCOC3)C2)nc1 89883815 BLJQQAFZZKOSQY-GFCCVEGCSA-N 204.273 1.698 0 40 BDAB CN(C)C(=O)[C@]12CC[C@H](C1)C(C)(C)[C@H]2O 85385574 OUJMBGMVGVPNDF-KBVBSXBZSA-N 211.305 1.262 0 40 BDAB COc1cc(C(C)C)c(S(N)(=O)=O)cc1C 87924051 JWBJZRQPQSXJGI-UHFFFAOYSA-N 243.328 1.774 0 40 BDAB O=[S@@](O)c1ccc2c(c1)OCCCO2 82533937 QEQCXDNNPYYRTA-UHFFFAOYSA-N 214.242 1.429 0 40 BDAB CC(C)c1ncnc(N)c1Br 85460938 CICPTJIUZQNCQR-UHFFFAOYSA-N 216.082 1.945 0 40 BDAB COC[C@H](C)C(=O)Nc1nccc(C)n1 194645923 GGZHOHXXVQYUAM-ZETCQYMHSA-N 209.249 1.006 0 40 BDAB CCCC[C@H](C(=O)OC(C)(C)C)[C@@H](N)C(=O)O 91365414 MHFVLQPXHMOQNR-DTWKUNHWSA-N 245.319 1.546 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1ccccc1 96519373 SPTCNSJLXYHZRT-KOLCDFICSA-N 228.313 1.543 0 40 BDAB O=C(OCC[C@H]1CCCO1)c1cscn1 96453082 SIDZTOCISAUWRS-MRVPVSSYSA-N 227.285 1.869 0 40 BDAB CN1CC[C@@H]2CN(C(=O)CC3(C)CC3)C[C@@H]21 334665980 CYDMUPFHDZOSTG-MNOVXSKESA-N 222.332 1.339 0 40 BDAB CCOc1cccc([C@@H]2CN(C)C[C@H]2C(=O)O)c1 252514119 BHWYOVSUOAGRSV-QWHCGFSZSA-N 249.310 1.815 0 40 BDAB CC(=O)NCc1ccc([C@H]2CCCN2)nc1 257198133 UHINQWNUXIAALS-LLVKDONJSA-N 219.288 1.142 0 40 BDAB COc1ccc(C(=O)N[C@@]23CCC[C@@H]2C3)o1 617217954 HYHHNJZWPCBXID-PRHODGIISA-N 221.256 1.961 0 40 BDAB Cc1cc(N/C=C2\SC(=O)NC2=O)no1 618254595 FHKBJSCWLOOVNR-HYXAFXHYSA-N 225.229 1.219 0 40 BDAB CCOC(=O)Cn1nc([C@@H]2CC[C@@H]2C)cc1O 575424245 XPSWXMZOQNKLTK-DTWKUNHWSA-N 238.287 1.665 0 40 BDAB COCCNC(=O)c1ccc(-n2cccn2)cc1 17321481 IXYUMRIZGOIMFG-UHFFFAOYSA-N 245.282 1.249 0 40 BDAB COC(=O)CCS(=O)(=O)Cc1ccccc1 1577211 RMXWWSVDHPGENQ-UHFFFAOYSA-N 242.296 1.165 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C(=O)O)C[C@H]21 258336229 SUXGWDQNDLINIH-IWSPIJDZSA-N 241.287 1.717 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H]2CNC[C@H]2C1 35248137 MAKONFGDMPDBED-AXFHLTTASA-N 240.347 1.899 0 40 BDAB Cc1cccc(C)c1OC[C@H]1CNCCO1 11587398 MHGJAFTWCSIQBM-GFCCVEGCSA-N 221.300 1.671 0 40 BDAB CC(C)[C@@H]1CC[C@H](C)[C@@H](N2CC(=O)NC2=O)C1 5004573 MLQFECSRCXMRDW-AXFHLTTASA-N 238.331 1.999 0 40 BDAB CN1N[C@](C)(c2ccccn2)SC1=S 5390412 CQDDNBVPSLQVJU-VIFPVBQESA-N 225.342 1.722 0 40 BDAB CCOC(=O)C(Cl)(CC)C(=O)OCC 2563421 QDONGIRJVISTFJ-UHFFFAOYSA-N 222.668 1.500 0 40 BDAB C/C(=C/c1ccccc1)[C@H](O)S(=O)(=O)O 1618250 RSTMURNVKXYZJE-GQYWMQPJSA-N 228.269 1.296 0 40 BDAB c1cnc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)cn1 1889057278 IHDHGMJMISQAET-TXEJJXNPSA-N 244.342 1.397 0 40 BDAB O=C1NCC[C@H]1CCn1cnc2c1CCCC2 395866827 VSOWCRUUSGXMQL-JTQLQIEISA-N 233.315 1.288 0 40 BDAB CCCCO[C@@H]1CC[C@H]1S(=O)(=O)CC 1679054 HMOXAKDKMKPIIL-NXEZZACHSA-N 220.334 1.769 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)C1(O)CCNCC1 1565504736 VHGLWGLDPWHVKI-SECBINFHSA-N 244.335 1.014 0 40 BDAB CC(C)[C@@H](C)NCc1nnc2ccccn12 20185497 IMUUPJFMASNEJA-SNVBAGLBSA-N 218.304 1.863 0 40 BDAB in-vitro COCC(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1 40541013 AHIUQUKVWJYNCT-TXEJJXNPSA-N 242.363 1.117 0 40 BDAB Cc1nn(C(=O)c2ccn(C)n2)c(C)c1Cl 37176 KWTGLSCBNQNPGO-UHFFFAOYSA-N 238.678 1.575 0 40 BDAB CCOC(=O)N1N=C(C)C[C@]1(O)C(F)(F)F 108354 ZIFQAGXMTBCVNA-ZETCQYMHSA-N 240.181 1.475 0 40 BDAB CC(C)NC(=O)[C@@H](C)Oc1ccc(O)cc1 36896666 QZHSYLWUHSOFJG-SECBINFHSA-N 223.272 1.684 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)no1 408236 VAACXACXOCSPPL-CBZSFBHOSA-N 244.250 1.295 0 40 BDAB COc1cc(CCN)c(OC)c(OC)c1 1684288 GERNGXILVRWWGB-UHFFFAOYSA-N 211.261 1.214 0 40 BDAB in-vitro C=COC(=O)N[C@H](C(=O)O)[C@@H](C)CC 1720043 JSCRNELFFZZNRI-BQBZGAKWSA-N 201.222 1.355 0 40 BDAB CCC(=O)O[C@@H]1CCC[C@H]1OC(=O)CC 4804290 FKZGPIAPNBCBNE-RKDXNWHRSA-N 214.261 1.814 0 40 BDAB Cc1[nH]c(SC(C)C)nc(=O)c1CC(=O)O 4992660 VDAYCDKSOMUFFX-UHFFFAOYSA-N 242.300 1.206 0 40 BDAB O=C(NC[C@@H]1CCCO1)[C@@H]1CC=CCC1 32819369 FTGVQEGEZDVZNH-MNOVXSKESA-N 209.289 1.638 0 40 BDAB COc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 494193 XWAWBHSLAXRYRN-NSHDSACASA-N 249.266 1.384 0 40 BDAB Cc1cnc(C(=O)Nc2ccccn2)cn1 21893801 PMONBIWURPIYEJ-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB CN1CCN(C(=O)Cc2ccsc2)CC1 33018966 NXXOMVXCMKJWJH-UHFFFAOYSA-N 224.329 1.065 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(N(C)C)nc1 22327099 IRRCOSXJBPNMDU-SCZZXKLOSA-N 219.288 1.742 0 40 BDAB C[C@H](NC(=O)NCc1ccoc1)[C@H]1CCCO1 46972432 RPPKVAULGNJAIB-GXSJLCMTSA-N 238.287 1.646 0 40 BDAB COc1cccc(CNC(=O)c2cc(C)n[nH]2)c1 54057808 UNUNEGSZAFWFSV-UHFFFAOYSA-N 245.282 1.657 0 40 BDAB Cc1ccccc1CN1[C@H]2CNC[C@H]1COC2 107411697 NTQIZOKGWMAYAL-KBPBESRZSA-N 232.327 1.168 0 40 BDAB Cn1ncc2c(Cl)c(C(=O)O)cnc21 34566241 ORQOQCPMNZFHHO-UHFFFAOYSA-N 211.608 1.320 0 40 BDAB in-vitro Cc1nn(C)c(Oc2cccnc2)c1C=O 34962982 YNZXJLYNLGQWDV-UHFFFAOYSA-N 217.228 1.728 0 40 BDAB in-vitro COc1cc(OC)c([C@H]2C[C@H]2CN)c(OC)c1 54587023 XUNXISWRMRSWND-WPRPVWTQSA-N 237.299 1.775 0 40 BDAB CN(C)c1ccc2c(C(=O)O)cccc2n1 26507203 VXZWALNXRXPSLU-UHFFFAOYSA-N 216.240 1.999 0 40 BDAB CC[C@H](C)NC(=O)C(=O)c1c(C)nn(C)c1C 57570972 YMIUDYWMTNDNHB-ZETCQYMHSA-N 237.303 1.134 0 40 BDAB CCC(=O)NCC1(N(C)C)CCCCC1 27582069 FYNYQUSGUDDNOY-UHFFFAOYSA-N 212.337 1.777 0 40 BDAB COC(=O)c1occc1CN1CCSCC1 58345038 NWZYVGZEKWUXEL-UHFFFAOYSA-N 241.312 1.615 0 40 BDAB Cc1cc(C)cc(-n2nc(C)c(C(N)=O)n2)c1 62719955 ANAFLNVTMFNACL-UHFFFAOYSA-N 230.271 1.291 0 40 BDAB CNC(=O)C[C@H](NC(C)=O)c1cccs1 11151280 GGLNOTGVRQVECB-QMMMGPOBSA-N 226.301 1.061 0 40 BDAB O=S1(=O)CC[C@H](CNC2CCCCCC2)C1 37982705 UPUQHRRQOPCTIB-LLVKDONJSA-N 245.388 1.734 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1ccc(F)cc1 12869632 ZVTGDOPDPQYBEK-VIFPVBQESA-N 226.251 1.718 0 40 BDAB CCCNS(=O)(=O)c1ccc(OC)cc1 3444802 XPZPOYQIZLZPEW-UHFFFAOYSA-N 229.301 1.384 0 40 BDAB CCOC(=O)c1cn2cc(F)cc(F)c2n1 91693043 QLLNOXBPJKXPAQ-UHFFFAOYSA-N 226.182 1.789 0 40 BDAB COc1ccc(SCC(=O)N(C)C)cc1 65607011 UXZPWLIPOHNDPI-UHFFFAOYSA-N 225.313 1.876 0 40 BDAB CC[C@H](C)N(C)CCNC(=O)[C@@H]1CCCO1 66138381 WXMKMTAOMOUXOG-QWRGUYRKSA-N 228.336 1.012 0 40 BDAB CCC[C@@H]1C[C@@H](CSC(=N)N)OC1=O 6757515 MRFBWCJMRGMVNO-RQJHMYQMSA-N 216.306 1.345 0 40 BDAB CCOC(=O)CN1C(=O)COc2cc(C)ccc21 64775179 BJDBHHGMWRTMNF-UHFFFAOYSA-N 249.266 1.284 0 40 BDAB O=C(CN1CCCC1)Nc1ccc(F)c(F)c1 4968568 BORSRHQQKSIUQW-UHFFFAOYSA-N 240.253 1.999 0 40 BDAB C[C@H](Cn1cncn1)NCc1ccccc1F 67504846 CUAKANFTPSACCD-SNVBAGLBSA-N 234.278 1.596 0 40 BDAB CCOC(=O)[C@H]1CC(Br)=NO1 90464212 OXBIKTVOBKHIME-SCSAIBSYSA-N 222.038 1.047 0 40 BDAB in-vitro Oc1n[nH]c(C2CC2)c1Br 83284355 KWOSDCMKVDIIDH-UHFFFAOYSA-N 203.039 1.755 0 40 BDAB in-vitro C[C@@H](C(=O)N1CC[C@H](CN(C)C)C1)n1cccc1 96004698 CXZBEOXRJWEUES-QWHCGFSZSA-N 249.358 1.459 0 40 BDAB COc1ccc([C@@]23CCC(=O)N2CCN3)cc1 20503094 DMHFLDYXTHEEOA-CYBMUJFWSA-N 232.283 1.074 0 40 BDAB Cc1ccc([C@H]2CNC[C@@H]2CO)c(Cl)c1 409423326 PVACWABOXZEMMN-KOLCDFICSA-N 225.719 1.944 0 40 BDAB Cc1ccc2c(c1)=NC(=C1C=CN(C)C=C1)N=2 409416115 JKSFINWWZTYGDL-UHFFFAOYSA-N 223.279 1.432 0 40 BDAB Cc1nc(CNC(=O)c2ccc(F)c(C)c2)no1 71914415 UPTJHRBPWWVAMS-UHFFFAOYSA-N 249.245 1.756 0 40 BDAB O=C(NC1CC1)c1ccc(Br)nc1 84193757 KFWPVRXYVGDEOR-UHFFFAOYSA-N 241.088 1.736 0 40 BDAB in-vitro C[C@@H](C[S@](C)=O)N(C)CCc1cccs1 97109131 NKLLZAOSKUCWNR-ZUZCIYMTSA-N 245.413 1.989 0 40 BDAB O=C(N[C@@H]1CCc2nccn2C1)c1ccoc1 97197760 YTCNVBUNLSOEGC-SNVBAGLBSA-N 231.255 1.221 0 40 BDAB Cn1ccnc1CNC[C@@H]1CCCn2ccnc21 84331639 VILOUEGRDKWFLO-NSHDSACASA-N 245.330 1.284 0 40 BDAB C[C@@H]1CCNCCN1Cc1ccccc1 62569212 RGKDAJPPEVSFBH-GFCCVEGCSA-N 204.317 1.870 0 40 BDAB FC(F)(F)c1ccnn1[C@H]1CCCNC1 95464161 WBDHZMTUSCULCA-ZETCQYMHSA-N 219.210 1.826 0 40 BDAB CC[C@@H](COC)NC(=O)c1cnc(C)s1 78844327 ZTXHDUSTDAGCGJ-QMMMGPOBSA-N 228.317 1.606 0 40 BDAB CN(C)C[C@@H](O)CNC[C@@H]1CCCC(C)(C)C1 95973156 IAMGDXXNAFVQHI-OLZOCXBDSA-N 242.407 1.715 0 40 BDAB COC(=O)c1cc(=O)c2cc(F)cc(C)c2[nH]1 67172608 JQMCRHDKKJNBDR-UHFFFAOYSA-N 235.214 1.762 0 40 BDAB COc1cc(C)cc2c(=O)ccn(CC(=O)O)c12 64874691 JEEFDHCDOORZQP-UHFFFAOYSA-N 247.250 1.403 0 40 BDAB O=C(CN1CCCC1)Nc1cccnc1 409386303 RZYJXHONPGRGPO-UHFFFAOYSA-N 205.261 1.116 0 40 BDAB CCOCc1ccccc1NC(=O)[C@H]1CCCN1 37000133 JYRUXRZTMXDQJW-CYBMUJFWSA-N 248.326 1.914 0 40 BDAB CCOC(=O)c1ccc(C(=O)C(=O)OC)s1 309504090 JOTRZDFBGGDLBX-UHFFFAOYSA-N 242.252 1.281 0 40 BDAB CCOC(=O)c1cc(C)nn1C(=O)OCC 3848358 MXWOBMFEFUHOFI-UHFFFAOYSA-N 226.232 1.373 0 40 BDAB biogenic CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@]2(O)CCC(=O)O 3845446 SKHUKWVSAJYGKW-WQHBLYJGSA-N 240.299 1.608 0 40 BDAB biogenic NCCn1nc(-c2ccc(Cl)cc2)ccc1=O 33420612 CPPYQODHFZJTID-UHFFFAOYSA-N 249.701 1.522 0 40 BDAB Cc1cccc(N2CCO[C@@H](C(=O)O)C2)c1 72343742 DTXZBRNWYWLKJY-LLVKDONJSA-N 221.256 1.285 0 40 BDAB CC(=O)N(C)[C@@H]1CCN(c2ccccc2)C1=O 78598876 REFACDKTUZPUCQ-GFCCVEGCSA-N 232.283 1.270 0 40 BDAB CNCc1ccc(CSCCN)o1 59380076 JRQYKULIUYUIQS-UHFFFAOYSA-N 200.307 1.191 0 40 BDAB in-vitro C[C@H]1CN(OCc2ccccc2)C(=O)C1=O 34369920 WXXYIJGSFMSOTF-VIFPVBQESA-N 219.240 1.166 0 40 BDAB Cc1cc(N2CCO[C@@H](c3cc[nH]n3)C2)ncn1 72381871 KNXDAMRRUDKUSI-LLVKDONJSA-N 245.286 1.086 0 40 BDAB COc1cc(NC(=O)C2CC2)ccc1N 40769502 HHBYEHVLPPREKA-UHFFFAOYSA-N 206.245 1.626 0 40 BDAB O=C(O)c1ccc(Cl)cc1N1CCNCC1 42684485 QYMDJPOGWIKPCU-UHFFFAOYSA-N 240.690 1.448 0 40 BDAB COc1cccc(OC2(C(=O)O)CC2)c1 85392782 OTIFWNLTSYEXIF-UHFFFAOYSA-N 208.213 1.691 0 40 BDAB O=C(Nc1ccc(O)cc1)[C@@H]1CCCCCN1 83896827 RSZVOXNMSDIVQS-LBPRGKRZSA-N 234.299 1.863 0 40 BDAB CN(C)c1ccc(-n2cccc2)cc1C(N)=O 226279647 BWTVJQIVLFLLDJ-UHFFFAOYSA-N 229.283 1.642 0 40 BDAB CCCc1noc(-c2cnc(N)s2)n1 89263043 MJYBNSUYCJEDKE-UHFFFAOYSA-N 210.262 1.728 0 40 BDAB c1csc(CN2CC[C@@H]3CNCC[C@@H]32)n1 96249224 QJEQDJYDJNMIBW-ZJUUUORDSA-N 223.345 1.327 0 40 BDAB C[C@]1(C(=O)O)CC(c2cc(F)cc(F)c2)=NO1 147717122 ZIIIDPHBAPRUFP-LLVKDONJSA-N 241.193 1.933 0 40 BDAB CCCC[C@H](C)C(=O)N[C@@H](CO)[C@@H]1CCCO1 252500707 TUKAQOKUQXODTH-SRVKXCTJSA-N 243.347 1.469 0 40 BDAB NC[C@@H]1[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]21 253614664 BRZYOBACYJLIOT-CLLJXQQHSA-N 248.301 1.031 0 40 BDAB CO[C@](C)(CNC(C)=O)c1ccccc1F 96123418 MTFGOBSPSWUNAK-GFCCVEGCSA-N 225.263 1.823 0 40 BDAB O[C@@H]1CCOC[C@H]1OCc1ccccc1 44191550 DBJPKMLQQDMSQY-VXGBXAGGSA-N 208.257 1.353 0 40 BDAB in-vitro Cc1nn(CCCO)cc1Br 685936564 GVRMSUZPFMHFIW-UHFFFAOYSA-N 219.082 1.336 0 40 BDAB Cc1nc(N)c2ccc(Br)n2n1 84233732 QHRWYGMLSPQCEK-UHFFFAOYSA-N 227.065 1.382 0 40 BDAB CC[C@H](NC(=O)CC1=CCCCC1)C(=O)OC 84280480 MRUNMAFMWSFSDL-NSHDSACASA-N 239.315 1.945 0 40 BDAB COC[C@H](O)COc1cc(F)ccc1C 189468720 NJPDSNSRWYXCII-JTQLQIEISA-N 214.236 1.520 0 40 BDAB CCCc1noc(Cn2nc(CC)nc2CC)n1 84490042 WCFARFTYFMCMHU-UHFFFAOYSA-N 249.318 1.787 0 40 BDAB CCc1ccc(CNc2ncnn2C)o1 95944847 RSYWDKZOFHIGSN-UHFFFAOYSA-N 206.249 1.583 0 40 BDAB CC(C)[C@@H](C)N[C@@H](C(N)=O)c1ccccc1 96997501 RRYQFYQGWXRKIM-ZYHUDNBSSA-N 220.316 1.847 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CCCC[C@@H]2C1 98020261 PRQUBHIQXISGFM-VXGBXAGGSA-N 246.310 1.637 0 40 BDAB Cc1noc(C)c1CSC1=NCCCN1 386173686 WVFTYMFUKNPZON-UHFFFAOYSA-N 225.317 1.874 0 40 BDAB CC(C)(C)C(C)(C)NC(=O)c1cc(N)[nH]n1 225972979 CRONXDWMJUINIE-UHFFFAOYSA-N 224.308 1.546 0 40 BDAB CCOC(=O)c1cnc2cc(O)ccn12 261261673 FNCVPQBYHZMRRX-UHFFFAOYSA-N 206.201 1.217 0 40 BDAB CC(=O)OC(/C=C/c1ccccc1)=NNC(N)=O 13404411 FTSISXQSWDORNE-YFDYNRBPSA-N 247.254 1.245 0 40 BDAB C[C@H](CC(=O)N(C)C)NC(=O)c1ccccc1 32736132 KMBBHFTXAZEVBJ-SNVBAGLBSA-N 234.299 1.283 0 40 BDAB CN(CC(=O)O)C(=O)c1cccc(Cl)c1 21961109 DAZHZSAOQAHCHN-UHFFFAOYSA-N 227.647 1.497 0 40 BDAB O=C1c2ccccc2OC12CCNCC2 66346299 QGDKXBHGXOBNSW-UHFFFAOYSA-N 203.241 1.384 0 40 BDAB c1ncc(CN2C[C@H]3CSC[C@H]3C2)cn1 895778906 IGKYKNROJUURAJ-PHIMTYICSA-N 221.329 1.271 0 40 BDAB C=CC(=O)OC[C@H](C)OC[C@H](C)OC(=O)C=C 113176791 IPDYIFGHKYLTOM-UWVGGRQHSA-N 242.271 1.238 0 40 BDAB O=C(O)c1ncn2c(Br)csc12 95830906 RNEYOIXXGCGPSC-UHFFFAOYSA-N 247.073 1.857 0 40 BDAB NC[C@H](CN1CCCC1)[C@@H](O)c1ccccc1 20283101 UZWVWBHOYQMCCA-KGLIPLIRSA-N 234.343 1.391 0 40 BDAB in-vitro O=C1C[C@@H](c2ccc(F)cc2)n2ncnc2N1 122611 RPNHQICIRNQMCC-VIFPVBQESA-N 232.218 1.349 0 40 BDAB C[C@H](Sc1ncn(-c2ccccc2)n1)C(N)=O 11476330 YGJWSLPJGKOXOH-QMMMGPOBSA-N 248.311 1.233 0 40 BDAB Cc1cc(C)cc(OCC(=O)Nn2cnnc2)c1 260844 MBAOZGVKYBTLPT-UHFFFAOYSA-N 246.270 1.044 0 40 BDAB CC1(C)CCC[C@@H]1NC[C@@]1(O)CCOC1 90850541 AHNGMAKFBVWKAH-JQWIXIFHSA-N 213.321 1.306 0 40 BDAB CC(C)OC(=O)Cn1cnc2ccccc21 11737076 QYPIPPYVZKTNMD-UHFFFAOYSA-N 218.256 1.988 0 40 BDAB Cc1nc(N[C@H](C)C(=O)O)c2nc(C)oc2n1 205993 XTRGZFPYBZDSAM-SCSAIBSYSA-N 236.231 1.120 0 40 BDAB biogenic OC1(c2ccc3cn[nH]c3c2)CCOCC1 2526925 HQOQZPNBUUEHQB-UHFFFAOYSA-N 218.256 1.561 0 40 BDAB CCCCCOCCOCCOCCO 2555269 PLLUGRGSPQYBKB-UHFFFAOYSA-N 220.309 1.219 0 40 BDAB in-vitro COC[C@@](C)(CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2 101544137 BUCPRTRBEFCLKS-XDQVBPFNSA-N 239.359 1.576 0 40 BDAB COC[C@@H](C)n1cnc2ccc(OC)cc2c1=O 32508959 IOMQEEJTCGROBI-SECBINFHSA-N 248.282 1.613 0 40 BDAB CC(C)CCSCCCN1C(=O)CNC1=O 89821180 MPGPVMKDKXTLNR-UHFFFAOYSA-N 244.360 1.708 0 40 BDAB Cn1cc(/C=C2/C(=O)Nc3ccccc32)cn1 32720162 KDVFJMQBPCTBTO-IZZDOVSWSA-N 225.251 1.913 0 40 BDAB CC(C)c1cccc(N[C@H]2CC(=O)N(C)C2=O)c1 32771761 BAJZPHJGUSFOBS-LBPRGKRZSA-N 246.310 1.979 0 40 BDAB Cc1c(-c2ccccc2)nn(C2=NCCN2)c1O 6483195 KXHVCFXEHNTPSD-UHFFFAOYSA-N 242.282 1.371 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1ccc(O)cc1)N(C)C2=O 6747802 RQOXFXOZZGGNIP-GFCCVEGCSA-N 243.266 1.599 0 40 BDAB C=CC(=O)Nc1ccc(-n2cnnn2)c(C)c1 37013926 QWSULIWINIVXBO-UHFFFAOYSA-N 229.243 1.095 0 40 BDAB CN(C)/C=C(\[C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 29763687 PTWVMEXWFIHWRA-HUYFXPKMSA-N 248.238 1.578 0 40 BDAB CN(Cc1nccn1C)C(=O)c1ccccc1O 32903968 GABLDIRHFFWTNW-UHFFFAOYSA-N 245.282 1.398 0 40 BDAB O=C(Cc1noc2ccccc12)NC1CC1 8077311 COWDCVLGDZOQSE-UHFFFAOYSA-N 216.240 1.649 0 40 BDAB Nc1cccc(NC(=O)CCn2ccnc2)c1 22168329 SZUYDSKSEFONAI-UHFFFAOYSA-N 230.271 1.494 0 40 BDAB in-vitro CCOc1cc(C(N)=O)cc(Cl)c1OC 16527201 YYYIOQROGFRFMB-UHFFFAOYSA-N 229.663 1.846 0 40 BDAB CN1CCC(NCc2cccc(O)c2)CC1 37248630 VKDNDUVQMBFNBC-UHFFFAOYSA-N 220.316 1.576 0 40 BDAB O=S(=O)(CCc1ccccc1)N1CCCC1 60857207 CCFJGPPSIBCZFJ-UHFFFAOYSA-N 239.340 1.655 0 40 BDAB O=C1NC(=O)[C@H](Nc2ccc(F)cc2)S1 12289122 NZIGENYFBAFERD-MRVPVSSYSA-N 226.232 1.547 0 40 BDAB C[C@@H](O)CCNc1cncc(Cl)n1 42783896 RFFNGKINDVZQPD-ZCFIWIBFSA-N 201.657 1.313 0 40 BDAB O=C(O)c1c[nH]c(=O)c(-c2ccccc2)c1 47211860 UKWVOBNURAYUJS-UHFFFAOYSA-N 215.208 1.740 0 40 BDAB in-vitro CNCc1ccc(Cn2cncn2)cc1 52575205 WYIDLXUVRHMPEI-UHFFFAOYSA-N 202.261 1.046 0 40 BDAB CC(C)N1CCc2nc(C=O)sc2C1 61798350 PEVVRSVRQPOUOC-UHFFFAOYSA-N 210.302 1.722 0 40 BDAB in-vitro CNCC(=O)NCc1cccc(Cl)c1 35121111 FLIRVCTUNKOOCF-UHFFFAOYSA-N 212.680 1.176 0 40 BDAB CC(C)(C)OC(=O)NC12CCCC(N)(C1)C2 12506823 CXZHLLYWULEMRB-UHFFFAOYSA-N 226.320 1.925 0 40 BDAB Cc1cccc(N[C@@H]2CC(=O)N(C3CC3)C2=O)c1 12537294 GTNVKXKTJCRFKS-GFCCVEGCSA-N 244.294 1.697 0 40 BDAB CC(C)C(=O)NCc1cn2ccsc2n1 12523654 XLKDSWIEXWCTIB-UHFFFAOYSA-N 223.301 1.668 0 40 BDAB N=C1c2ccccc2CN1NC(=O)C1CC1 3246109 HRTSFPREXSIBSH-UHFFFAOYSA-N 215.256 1.269 0 40 BDAB COC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 12976167 RBSUWAFCIBHQGI-MRVPVSSYSA-N 223.203 1.425 0 40 BDAB C[C@H]1COCCN1c1cc(Cl)ncn1 48631244 KZBCUQOGRONLEV-ZETCQYMHSA-N 213.668 1.355 0 40 BDAB N[C@H](Cc1cccc(Cl)c1Cl)C(=O)O 3679844 NVDAAIHKUHFKOL-SSDOTTSWSA-N 234.082 1.948 0 40 BDAB COc1cccc(-c2nnc(N)s2)c1OC 3716251 OGSXQXQFNHBPNP-UHFFFAOYSA-N 237.284 1.805 0 40 BDAB Cc1cccc(-c2n[nH]c([C@@H](C)N)n2)c1 61843924 KFMTYFZFDZWYFQ-MRVPVSSYSA-N 202.261 1.800 0 40 BDAB CC(C)N1CCN(C[C@@H]2CCCCO2)CC1 69530651 KTTAGWJNVWAQSB-ZDUSSCGKSA-N 226.364 1.582 0 40 BDAB CC(C)[C@@H](C(=O)O)N(C)C(=O)c1ccccc1 82242197 SGCSYTYLPOGVQI-NSHDSACASA-N 235.283 1.868 0 40 BDAB CC[C@@H](C)N(C)CCNC(=O)c1cccn1C 66150159 JVYARAKGPYCUPG-LLVKDONJSA-N 237.347 1.485 0 40 BDAB CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)O)C1 19258939 BGYPWZQLAHUGGX-DTWKUNHWSA-N 213.277 1.356 0 40 BDAB in-vitro C[C@H](Cn1cncn1)NCc1cccs1 67504920 KDSMDKYNKBPCIK-SECBINFHSA-N 222.317 1.518 0 40 BDAB Nc1cccc(NC(=O)c2ccncc2)c1 7467979 IFZUSOBLKLWQIS-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro c1cc(-c2nc3ncc4c(n3n2)CCC4)ccn1 71289017 FGGYOFBUNMWXGL-UHFFFAOYSA-N 237.266 1.675 0 40 BDAB CC(C)[C@@H](CCO)Nc1cncc(Cl)n1 96427264 NJSRQYSJZDCIHE-MRVPVSSYSA-N 229.711 1.949 0 40 BDAB Cc1cccc2c(Cc3nnn[nH]3)c[nH]c12 95213992 UKAYFEZDROWARR-UHFFFAOYSA-N 213.244 1.580 0 40 BDAB C[C@@](N)(C(=O)Nc1cc(F)ccc1O)C1CC1 95996170 OXBPBYBFYDBRIR-LBPRGKRZSA-N 238.262 1.597 0 40 BDAB c1cncc(CN2CC[C@H]3NCC[C@@H]32)c1 306135347 OOBSLYJWXMHXHX-NEPJUHHUSA-N 203.289 1.018 0 40 BDAB CCc1ccc(C(=O)CCC(N)=O)cc1 41213493 QSTSBKLZLJHVCI-UHFFFAOYSA-N 205.257 1.697 0 40 BDAB C[C@H](N)C(=O)N(Cc1ccc(F)cc1)C1CC1 37801796 MYBIUMWJAKIZFP-VIFPVBQESA-N 236.290 1.664 0 40 BDAB O=C(O)[C@@H]1OCCO[C@@H]1c1cccc(F)c1 217698873 HAEVUZVKJREVCC-NXEZZACHSA-N 226.203 1.367 0 40 BDAB O=C(O)c1cc(=O)[nH]n1-c1ccccc1Cl 214270141 VJLXGYRJRFZPAL-UHFFFAOYSA-N 238.630 1.517 0 40 BDAB CN(CC(=O)O)Cc1ccc(Cl)cc1 32012865 HCPZLBPBMYNZSQ-UHFFFAOYSA-N 213.664 1.856 0 40 BDAB Cc1nn(C)c2c(N3CCC[C@@H](C)C3)ncnc12 32649823 WTAGKRRFYCTPIB-SECBINFHSA-N 245.330 1.908 0 40 BDAB C[C@@H](C(=O)O)n1ccc(Br)n1 72339546 YEVUGABBJCMULV-BYPYZUCNSA-N 219.038 1.291 0 40 BDAB O=C(O)CNCc1ccnc(Br)c1 79421710 FLFUWLKFEOTNDL-UHFFFAOYSA-N 245.076 1.018 0 40 BDAB CC(C)[C@@H]1C[C@]2(C)NC(=O)CCCC[C@@H]2N1 212420408 YTJHWPBFPYOISP-GVXVVHGQSA-N 224.348 1.822 0 40 BDAB biogenic COC(=O)c1cnn(-c2ccc(C)cc2C)c1N 71978689 BDINQHVLHWBYBA-UHFFFAOYSA-N 245.282 1.858 0 40 BDAB Nc1nc(O)c(Br)c(C(F)F)n1 217641309 CDXPVBHXISCXKJ-UHFFFAOYSA-N 240.007 1.465 0 40 BDAB CCN(C)c1ccc([C@H]2CCCN2C=O)cn1 72212704 MOKRHXSMVFPYAQ-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB CCN(Cc1ccc(SC)cc1)C(=O)CN 79420512 OGJNVRPHYJSQEF-UHFFFAOYSA-N 238.356 1.716 0 40 BDAB CC(C)N(C)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)N 79419455 SJWCBRSIHPELSO-TUAOUCFPSA-N 241.379 1.101 0 40 BDAB Cc1nc([C@H]2CCCN(c3ncccn3)C2)no1 72357240 GBQKVVSMRXWZGX-JTQLQIEISA-N 245.286 1.552 0 40 BDAB Nc1cc2cccc3c2n(c1=O)CCC3 72206558 IBZQAYIMYCLNPQ-UHFFFAOYSA-N 200.241 1.530 0 40 BDAB BrC1(CSc2cnn[nH]2)CC1 521395139 ORSMPNHBQOSRKN-UHFFFAOYSA-N 234.122 1.824 0 40 BDAB CC(=O)N1CCc2c(F)ccc(F)c2C1 84228218 ADJTUJMXNXYPAQ-UHFFFAOYSA-N 211.211 1.869 0 40 BDAB CC(C)(C)c1ccc(OC[C@@H]2CCNC2)nn1 1888834131 SSCRNALOVVUXDC-SNVBAGLBSA-N 235.331 1.762 0 40 BDAB Cc1ccccc1-n1cccc(C(=O)O)c1=O 49821352 VFFNNCHUKFRYMF-UHFFFAOYSA-N 229.235 1.844 0 40 BDAB C[C@@H](NC1CCN(C)CC1)[C@H]1CCOC1 132239010 YWOUFBRDUWRXKT-MNOVXSKESA-N 212.337 1.095 0 40 BDAB Cc1cc(NN)nc(-c2ccc(F)cc2)n1 45918615 IVIAEKCZWBACFZ-UHFFFAOYSA-N 218.235 1.877 0 40 BDAB C[C@H](NN)c1cccc(Br)n1 199537715 HKAFPCDXLFXFDF-YFKPBYRVSA-N 216.082 1.368 0 40 BDAB c1cc(COC2CC3(CNC3)C2)ccn1 96509134 KRYYTYQYGGRUNI-UHFFFAOYSA-N 204.273 1.350 0 40 BDAB NC[C@H]1C[C@@H]1CN1CCc2ccccc21 96509408 LEMZYZWTWUEHLL-VXGBXAGGSA-N 202.301 1.644 0 40 BDAB O=C1C[C@@H]2NCC[C@H]2N1c1ccsc1 96246043 RISYASHBQSFZFP-DTWKUNHWSA-N 208.286 1.215 0 40 BDAB O=C(c1cccnc1Cl)N1CC[C@H]2O[C@@H]2C1 242722983 YAOQQRYRUITMHC-RKDXNWHRSA-N 238.674 1.348 0 40 BDAB NC[C@@H](c1ccccc1)N1CC[C@@H](C(=O)O)C1 247716065 NHLXFMCTHFWEAP-NEPJUHHUSA-N 234.299 1.093 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@H](CN)C2 256053870 TYYIIMBBHKILHG-NAKRPEOUSA-N 240.347 1.885 0 40 BDAB CCOC(=O)[C@@H]1CNC[C@H]1c1cccc(O)c1 259388530 AFAUMTTXQAOWAJ-NWDGAFQWSA-N 235.283 1.258 0 40 BDAB Cc1nsc(C(=O)N[C@@H]2CC23CC3)n1 818096924 XAXDRGFSPPAAKT-ZCFIWIBFSA-N 209.274 1.129 0 40 BDAB Nc1nc(N)nc(-c2cc(Cl)ccc2O)n1 389253 NOWKBXMQKRTOCM-UHFFFAOYSA-N 237.650 1.062 0 40 BDAB in-vitro CNC(=S)NC[C@H](OC)c1ccccc1 95947963 LCDZQYCOSRBKJM-JTQLQIEISA-N 224.329 1.468 0 40 BDAB O=C(CSc1ncccn1)Nc1ccccn1 526949 OQIBBNMCHLZDMW-UHFFFAOYSA-N 246.295 1.602 0 40 BDAB CC(F)(F)C(=O)N[C@H]1CSC1(C)C 306525457 QAJJTHOCPADSHK-YFKPBYRVSA-N 209.261 1.652 0 40 BDAB Cc1cc(C)n(-c2nccnc2-n2ccnc2)n1 1888890666 SGLAWKIRGPQCNC-UHFFFAOYSA-N 240.270 1.465 0 40 BDAB NC1CC[C](N2CCN(CC3CC3)CC2)CC1 1560405203 MMCUWEUKGKFQST-UHFFFAOYSA-N 236.383 1.447 0 40 BDAB c1ccc(CNc2ncnc3n[nH]nc23)cc1 5479618 WUNPRFMUHCNVCF-UHFFFAOYSA-N 226.243 1.360 0 40 BDAB O=c1[nH]cnc(O)c1Nc1cccc(Cl)c1 17001988 JQEYRPMOIBYIMV-UHFFFAOYSA-N 237.646 1.873 0 40 BDAB CCOCC/C(C(=O)O)=C(\CC)C(=O)O 4792434 AGKQSRQNARYYRQ-FPLPWBNLSA-N 216.233 1.289 0 40 BDAB c1ccc2c(c1)CCN(Cc1ncon1)C2 575603613 GUAFYRLAOXQJLB-UHFFFAOYSA-N 215.256 1.628 0 40 BDAB COC(=O)[C@@H]1C[C@H](c2ccccc2)CC1=O 26895514 TYZDGOORWBBDIX-WDEREUQCSA-N 218.252 1.922 0 40 BDAB c1ccn2c(CNCCCN3CCC3)cnc2c1 95452894 BPYHHNVIROVKTO-UHFFFAOYSA-N 244.342 1.520 0 40 BDAB COc1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2 2601323 SARSNDWXBYQAOO-VIFPVBQESA-N 248.156 1.364 0 40 BDAB O=C1NCC[C@H]1Oc1ncccc1C(F)(F)F 585654774 LTPQDDRPSKLENQ-SSDOTTSWSA-N 246.188 1.368 0 40 BDAB NCCC(=O)Nc1cccc2ncccc12 19392290 BOPYEYUUWKCKNZ-UHFFFAOYSA-N 215.256 1.522 0 40 BDAB COC(=O)[C@H](C)n1nnc(-c2ccccc2)n1 47819982 BJQYJYUTWGQDNU-QMMMGPOBSA-N 232.243 1.074 0 40 BDAB CC(C)(C)c1noc(CN2CCC(O)CC2)n1 40490449 ITLIRHRDGCFITJ-UHFFFAOYSA-N 239.319 1.324 0 40 BDAB COc1ccc(NC(C)=O)c(O)c1C(C)=O 157812 XSUCJJYUYGUNRC-UHFFFAOYSA-N 223.228 1.562 0 40 BDAB O=C(NC(=S)N1CCCCC1)c1ccco1 369373 NWGMBBACHGMIOE-UHFFFAOYSA-N 238.312 1.780 0 40 BDAB CCOc1sc2c(c(=O)c1N)CCCC2 1427382 UQISLRDUZYCMTE-UHFFFAOYSA-N 225.313 1.968 0 40 BDAB CC(C)CC(=O)N[C@@H](C(=O)O)C(C)C 11889788 OPJHQXJQYXRMGN-SECBINFHSA-N 201.266 1.258 0 40 BDAB biogenic,in-vitro O=C(O)C[C@@H]1CCCC[C@]12CCOC2=O 1617668 WKQSBPRCBUZEKV-KWQFWETISA-N 212.245 1.585 0 40 BDAB COC(=O)[C@@H](C)CNCCc1ccccc1 2045114 KKHGLVXWFXAALZ-NSHDSACASA-N 221.300 1.628 0 40 BDAB C[C@@H]1CCCN(C(=O)c2c(Cl)cnn2C)C1 2740436 RPNYDRPRCCYYJI-MRVPVSSYSA-N 241.722 1.946 0 40 BDAB C[C@H](NC(=O)N(C)C)c1ccccc1N 6275422 NOEJNTLXSKCASY-QMMMGPOBSA-N 207.277 1.601 0 40 BDAB CC1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1 11961704 YOZPQRQVVMJXJP-AWEZNQCLSA-N 246.354 1.815 0 40 BDAB CC[C@H](C)Nc1nc(OC)nc(N(C)C#N)n1 492776 DZIHEZJQEPDHCL-ZETCQYMHSA-N 236.279 1.008 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)N(C)CC(N)=O)C1(C)C 46979949 AHFZTHRGKRWWIN-MWLCHTKSSA-N 238.331 1.169 0 40 BDAB CN1CCC(=N)[C@H](C(=O)Nc2ccccc2)C1 105970685 CFPUDCLRRPAOAX-LLVKDONJSA-N 231.299 1.597 0 40 BDAB OC1(C(F)(F)F)CCC2(CC1)OCCO2 43367866 SQSSOKYNTBRSCM-UHFFFAOYSA-N 226.194 1.597 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([C@@H](N)C(=O)O)C2 108363889 WALVRSLOXOEXQZ-HNBLOZHYSA-N 211.305 1.861 0 40 BDAB CCc1nnc(NC(=O)c2ccccn2)s1 1470693 UWVJGURUNHDMNM-UHFFFAOYSA-N 234.284 1.748 0 40 BDAB C[C@@H](C1CC1)N(Cc1nnnn1C1CC1)C1CC1 47909232 GNIBRLMWHALYBB-VIFPVBQESA-N 247.346 1.771 0 40 BDAB O=C(C[C@H]1CCCO1)NC1(C(=O)O)CCCC1 106909639 YUDGBVUMCPOASI-SECBINFHSA-N 241.287 1.069 0 40 BDAB CC(C)NC(=O)c1noc2c1C[C@@H](C)CC2 20572074 LZTBCAMHYLLQPU-QMMMGPOBSA-N 222.288 1.938 0 40 BDAB COc1ccccc1[C@H]1C[C@@H]2CC[C@H](N2)[C@@H]1O 100465183 ZIUHFKNTAABPLR-WSXWTOPLSA-N 233.311 1.664 0 40 BDAB C[C@@H](CNC(=O)CCC(=O)O)c1ccccc1 35135226 UAXZSIMNOVCNAW-JTQLQIEISA-N 235.283 1.771 0 40 BDAB NC(=O)COC(=O)c1cc2ccccc2cc1O 3254317 HQYGWADESZJYLZ-UHFFFAOYSA-N 245.234 1.188 0 40 BDAB COC[C@@H](C)NC(=O)C(Cl)(Cl)Cl 1794347 NHNRRKMPMKZOBF-SCSAIBSYSA-N 234.510 1.508 0 40 BDAB c1csc(COCc2n[nH]c3c2CNC3)n1 101186775 NTTONTASJZYIJM-UHFFFAOYSA-N 236.300 1.186 0 40 BDAB OC[C@H](NC[C@@H](O)C(F)(F)F)c1ccccc1 36038393 NBDRVJMAESHLBR-VHSXEESVSA-N 249.232 1.233 0 40 BDAB COc1ccc2nc(Cl)nc(N)c2c1 26899441 VUCVIJNMHJDGES-UHFFFAOYSA-N 209.636 1.874 0 40 BDAB C[C@@H](N)c1nc(-c2ccc(O)cc2)n[nH]1 61843915 ULNOECSBYOKOHC-ZCFIWIBFSA-N 204.233 1.197 0 40 BDAB CCN(CCO)C(=O)c1cccnc1Cl 37861097 VXGAQPOFTIXJKP-UHFFFAOYSA-N 228.679 1.189 0 40 BDAB Cc1cc(C(=O)NC2CCC(O)CC2)c(C)o1 3307008 SKCAEJXDPSUWEV-UHFFFAOYSA-N 237.299 1.930 0 40 BDAB CC(C)CNC(=O)[C@H]1Oc2ccccc2O[C@H]1C 36650416 KJTPYFSBTLIESM-GWCFXTLKSA-N 249.310 1.987 0 40 BDAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCC1 12978786 MBMQTHDVVIVJJK-UHFFFAOYSA-N 244.294 1.659 0 40 BDAB CCOc1ncccc1C(=O)NC1CC1 17122179 MYFXPVIEBOJVBK-UHFFFAOYSA-N 206.245 1.373 0 40 BDAB O=C(CCc1ccncc1)N1CCCC1 82270794 DWUSZNWQVMCKJC-UHFFFAOYSA-N 204.273 1.637 0 40 BDAB c1ccc(OCc2nnnn2C2CC2)cc1 65604093 UWNAWVVTEMJUSG-UHFFFAOYSA-N 216.244 1.587 0 40 BDAB Cn1c(S)nnc1-c1cccc(F)c1 4736547 MWAOJZOAAJILKL-UHFFFAOYSA-N 209.249 1.910 0 40 BDAB CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 5716126 JOTNUXNUOIXTBK-SNVBAGLBSA-N 232.283 1.176 0 40 BDAB CC[C@@H](C)[C@@H](N)c1nnc(SC)o1 8844259 RGIYMGKWTCDUBW-PHDIDXHHSA-N 201.295 1.837 0 40 BDAB Cc1ccccc1C[C@@H](C)NC[C@@]1(O)CCOC1 90849990 MCMYYQAAAIHSOE-HIFRSBDPSA-N 249.354 1.667 0 40 BDAB CN(CC(=O)NC[C@@H]1CCCO1)c1ccccc1 16334492 OIJTXOJYGSOPEP-ZDUSSCGKSA-N 248.326 1.418 0 40 BDAB COC(=O)COc1cc(C=O)ccc1OC 19504134 LBMXEPXCERMLOO-UHFFFAOYSA-N 224.212 1.060 0 40 BDAB CN(C(=O)CSc1ncc[nH]1)C1CC1 96430213 YBPAIYXMWJFCQS-UHFFFAOYSA-N 211.290 1.123 0 40 BDAB COC(=O)C[C@H](C)NC(=O)c1ccccc1F 71809940 DFEPUMYUOJIUCS-QMMMGPOBSA-N 239.246 1.507 0 40 BDAB CC[C@@H]1NCCC[C@]12CCC(=O)N2CC1CC1 306126814 FGBBOBWXXMYRRW-JSGCOSHPSA-N 236.359 1.920 0 40 BDAB CNCc1n[nH]cc1-c1ccc(F)cc1 67801453 OVNDBABZWGJOES-UHFFFAOYSA-N 205.236 1.935 0 40 BDAB OC[C@@H]1CN(c2ncc(Cl)cc2F)CCO1 79302635 LGSHGFVEFHWXQL-QMMMGPOBSA-N 246.669 1.072 0 40 BDAB NC[C@H](C1CCCCC1)N1CCOCC1 22172202 MNRJTKDARAKRQA-GFCCVEGCSA-N 212.337 1.226 0 40 BDAB CCN(C)C(=O)[C@]1(C)Cc2ccccc2C(=O)O1 95948669 GFYBBHZXYIEOOE-AWEZNQCLSA-N 247.294 1.637 0 40 BDAB c1ccc(N2CCN(C3CCC3)CC2)nc1 172068921 NRDIARLQDUMAKW-UHFFFAOYSA-N 217.316 1.756 0 40 BDAB COc1cc(C(=O)O)nn1-c1ccccc1C 72209296 TXUXVWVWENZVJW-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB O=C(c1ccccc1)N1CCC[C@@H](O)C1 34410145 OAWOPHHIXXHCOX-LLVKDONJSA-N 205.257 1.284 0 40 BDAB CN1C(=O)[C@@H](N)[C@@H]1c1ccc(Cl)cc1Cl 72228299 GHKAGPDBHJUHIQ-IUCAKERBSA-N 245.109 1.834 0 40 BDAB CC(C)Oc1ccc([C@H](O)CCN)cc1 71511840 DRHIMPKCYKDBFR-GFCCVEGCSA-N 209.289 1.856 0 40 BDAB COCCNc1ccnc(C2CCNCC2)c1 72386640 OKIBVZXVYCEWDZ-UHFFFAOYSA-N 235.331 1.607 0 40 BDAB OC1CCN(c2cc(NC3CC3)ncn2)CC1 44029871 WJDYJAQMQWKTBJ-UHFFFAOYSA-N 234.303 1.012 0 40 BDAB O=C(c1cnco1)N1CCc2ccccc2C1 82309150 UPWIKWYBNZDPEM-UHFFFAOYSA-N 228.251 1.873 0 40 BDAB CCOC(=O)c1nc(-c2cccc(N)c2)n[nH]1 85385711 HOSCXFVRPNAASD-UHFFFAOYSA-N 232.243 1.231 0 40 BDAB CN(C)[Si](C)(C)[Si](C)(C)N(C)C 196387323 XSHGQODRSIIXGT-UHFFFAOYSA-N 204.466 1.598 0 40 BDAB C/C=C/C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12 228934842 NJTSKLYRRVLZHT-IPFDCLDFSA-N 206.289 1.896 0 40 BDAB O=C(NC1CC1)N1CCn2c1nc1ccccc12 40549269 FGPZECJFDBLVKU-UHFFFAOYSA-N 242.282 1.728 0 40 BDAB CN1CCC[C@](O)(CN(C)c2ccccc2)C1 41124028 HPQPAGVJMAWUNH-CQSZACIVSA-N 234.343 1.580 0 40 BDAB CCN(C(=O)CN1CCOCC1)c1ccccc1 47219382 YTSXQORXFUWNDR-UHFFFAOYSA-N 248.326 1.372 0 40 BDAB CCSc1ccccc1OCC(N)=O 96484707 IMIMSMKYOLYDAR-UHFFFAOYSA-N 211.286 1.663 0 40 BDAB COc1ccc(Cn2cnc(CO)c2)cc1 234965033 WJHKRAKKGYKZPB-UHFFFAOYSA-N 218.256 1.432 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@@H]1c1ccccc1F 96510138 BFHMIBOZKVNYTN-PSASIEDQSA-N 214.261 1.726 0 40 BDAB CC[C@H]([C@@H](N)c1ccc(F)cc1)S(C)(=O)=O 96524890 VXEIIGMVROFLPI-MNOVXSKESA-N 245.319 1.649 0 40 BDAB O=C(O)CO[C@H]1CCN(c2ccccc2)C1 96528336 JIBXIAPHDIGOFN-NSHDSACASA-N 221.256 1.367 0 40 BDAB C[C@@H]1CCCCCN1C(=O)[C@@H]1CN(C)CCO1 96444722 PZOUJUKVOGQMEE-NEPJUHHUSA-N 240.347 1.108 0 40 BDAB Cc1cc(Br)cc(CO)n1 95642081 VSYVUCDSONNKNP-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB c1ncc([C@H]2CO[C@]3(CCCNC3)C2)cn1 96073486 RSQCPJYHNUVXBA-ZYHUDNBSSA-N 219.288 1.103 0 40 BDAB CCCCN(C)CCN[C@H]1CCSC1 96477512 SANASNARJZULAQ-NSHDSACASA-N 216.394 1.813 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@H]1c1cccc(F)c1 256051558 JQBQNFXMUUQVIO-QWRGUYRKSA-N 220.247 1.199 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)c1nccn1C 70009276 AVBAYAZTVQLCAQ-MRVPVSSYSA-N 207.277 1.291 0 40 BDAB CC[C@H](CO)NC(=O)c1ccc(F)cc1C 95994249 JYDQOUSFBKZXBT-SNVBAGLBSA-N 225.263 1.635 0 40 BDAB c1ccc(OCCSc2cn[nH]n2)cc1 97012122 QYEUTCYELRPYAE-UHFFFAOYSA-N 221.285 1.976 0 40 BDAB N#Cc1ccnc(N2C3CCC2CC3)n1 398890048 YVRMRXZXFJZSRB-UHFFFAOYSA-N 200.245 1.479 0 40 BDAB Fc1cccc(OCCn2cncn2)c1 96428919 YWUPVSGFXOLFPW-UHFFFAOYSA-N 207.208 1.496 0 40 BDAB CC(C)(C)OC(=O)NCC(=CF)CO 1857793411 BLTLTPGXTUOXND-UHFFFAOYSA-N 205.229 1.357 0 40 BDAB Cc1[nH]c(Cc2ccccc2)nc(=O)c1CN 222419618 DNMSLQORWGBOLS-UHFFFAOYSA-N 229.283 1.128 0 40 BDAB C[C@@]1(CO)CCN(CCO[C@@H]2CCCCO2)C1 225532054 SOCSEMDYGKVARP-CHWSQXEVSA-N 243.347 1.234 0 40 BDAB O=C(O)Cc1csc(NC(=O)C2CCC2)n1 13405902 LAHQIDFGRVQREQ-UHFFFAOYSA-N 240.284 1.509 0 40 BDAB CC(C)(C)NC(=O)N[C](C(=O)O)C(C)(C)C 1560407439 CAMDJDJWZAAXRG-UHFFFAOYSA-N 229.300 1.747 0 40 BDAB CC(C)OC(=O)/C(O)=C(\O)C(=O)OC(C)C 1560408630 CFARXMCQXSGGCR-BQYQJAHWSA-N 232.232 1.217 0 40 BDAB Cc1cc2cc(C(=O)O)c(=O)[nH]c2cc1C 874062 LKQPKAVDWKLXKT-UHFFFAOYSA-N 217.224 1.843 0 40 BDAB Nc1nc(Nc2cccc(Cl)c2)cc(=O)[nH]1 16990706 QUFRWVGTEVXOID-UHFFFAOYSA-N 236.662 1.749 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C[S@](=O)O)C(=O)C2 17176232 RJKJVBJXQGOMRP-GMSGAONNSA-N 216.302 1.604 0 40 BDAB C[C@H]1CN(Cc2cccc(N)c2)C[C@@H](C)O1 19264319 SAPOZTKSZOJTJM-PHIMTYICSA-N 220.316 1.878 0 40 BDAB C[C@H]1CCC[C@@H](N2CN=C(NC#N)NC2)[C@@H]1C 19329650 KBRVFFZMPAKAAL-HBNTYKKESA-N 235.335 1.058 0 40 BDAB COc1ccc2c(c1)C(=O)C[C@@H](C(=O)O)C2 5890874 GRRNXEVVNQAKKP-QMMMGPOBSA-N 220.224 1.525 0 40 BDAB CC[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 5593236 AMWKSFQCZHJLKC-MRVPVSSYSA-N 220.272 1.770 0 40 BDAB CN(C)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 25747627 LPCBELIQDPGQLS-UHFFFAOYSA-N 237.690 1.638 0 40 BDAB Cc1ccccc1Cn1cc(C(=O)O)cn1 36777944 QELIFVMICKIPRJ-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB CC1(C)CN(Cc2ccccc2)C[C@@H]1N 38531487 CHADVKSJJSWYMX-LBPRGKRZSA-N 204.317 1.856 0 40 BDAB c1ccc([C@@H]2COC(c3ncccn3)=N2)cc1 1987972960 DFVNFIDPLVNGNQ-NSHDSACASA-N 225.251 1.995 0 40 BDAB CC[C@H](C)NC(=O)N1CCCN(C2CC2)CC1 57777243 FUUJEQPRDWEWAB-NSHDSACASA-N 239.363 1.665 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)c1cc2ccccc2[nH]1 585297645 HYOUCKCEGBFNEF-JQWIXIFHSA-N 230.267 1.421 0 40 BDAB CN1CCOc2cc(Br)cnc21 20230931 KPGNYZHIKPSZMS-UHFFFAOYSA-N 229.077 1.673 0 40 BDAB in-vitro COC(=O)c1nc(N)sc1-c1ccco1 20357991 WHHPTUBATUIJQU-UHFFFAOYSA-N 224.241 1.772 0 40 BDAB CONC(=O)c1cnn(-c2ccc(F)cc2)c1C 30867365 SYPXOBMZYHQRFJ-UHFFFAOYSA-N 249.245 1.611 0 40 BDAB COCCNC(=O)CSc1ccccc1F 40456799 XPGWPFNHWLWXFX-UHFFFAOYSA-N 243.303 1.680 0 40 BDAB COC[C@@H](C)NC(=O)/C=C/c1ccc(C)o1 40459943 DHCOATZIFSALDI-XCODYQFDSA-N 223.272 1.752 0 40 BDAB Cc1cc(NN)c(Cl)cc1S(C)(=O)=O 154160 APJTZCUVNGPUBD-UHFFFAOYSA-N 234.708 1.338 0 40 BDAB C[C@]1(C(=O)O)CC(=O)c2ccccc2O1 11849075 NPDBTRXCSLQBLW-LLVKDONJSA-N 206.197 1.495 0 40 BDAB CNC(=O)Oc1c(OC)cccc1OC 1669399 HXNHUHRBHFQBMI-UHFFFAOYSA-N 211.217 1.422 0 40 BDAB CC(=O)O[C@@H](CC(=O)O)C(Cl)(Cl)Cl 2046091 LXAIPLYXFWBQCO-BYPYZUCNSA-N 249.477 1.763 0 40 BDAB COc1ccc(S(=O)(=O)C(F)(F)F)cc1 2540434 YZMRPUPSJOQDBS-UHFFFAOYSA-N 240.202 1.989 0 40 BDAB Cc1cc(C(=O)N(C)C[C@H](C)O)c(C)o1 51817390 ODFCGBIANQATGL-ZETCQYMHSA-N 211.261 1.349 0 40 BDAB COCCCNc1ccnc(Cl)n1 51849428 SOHGOMSVQQZCDA-UHFFFAOYSA-N 201.657 1.578 0 40 BDAB COc1ccc(CNC(=O)Cn2cccn2)cc1 32492762 FRSYMOAHSFVEQH-UHFFFAOYSA-N 245.282 1.208 0 40 BDAB COc1cc(O)c2c(c1)O[C@H]1OCC[C@H]21 6483553 YNPOSBONXFRQDW-RDDDGLTNSA-N 208.213 1.623 0 40 BDAB COCC(=O)Nc1cnc2ccccc2c1 32906940 NZDRKDZZUIRALZ-UHFFFAOYSA-N 216.240 1.820 0 40 BDAB COC(=O)C1C[C@@H]2CC[C@@H](C1)C2(OC)OC 103707673 RLQXAWWNHFNVQU-UWVGGRQHSA-N 228.288 1.585 0 40 BDAB CC(C)(O)c1cn(-c2cccc(F)c2)nn1 12401176 QWQWMFUKYCAXDP-UHFFFAOYSA-N 221.235 1.634 0 40 BDAB CNc1ccccc1C(=O)NC[C@@H]1CCCOC1 42032986 IAYSQERUVVVSFD-NSHDSACASA-N 248.326 1.885 0 40 BDAB COCCN(CCOC)C(=O)c1ccccc1 3165581 WPYTWNMIDQXLST-UHFFFAOYSA-N 237.299 1.422 0 40 BDAB CCNC(=O)[C@H](C)Nc1nc2ccccc2o1 42337866 UXFRCTGAWDYNKI-QMMMGPOBSA-N 233.271 1.764 0 40 BDAB C[C@H](NC(=O)[C@@H]1CCCO1)c1ccccn1 12539654 YDOXJWIENLAHLQ-ONGXEEELSA-N 220.272 1.438 0 40 BDAB CNC(=O)[C@H](NC(=O)C1CCC1)c1ccccc1 47897650 BETFSTAVNMENQS-GFCCVEGCSA-N 246.310 1.390 0 40 BDAB COc1ccc2c(c1)CCC[C@]21NC(=O)NC1=O 3268218 ZMFQWIPCIBDUFU-ZDUSSCGKSA-N 246.266 1.066 0 40 BDAB CC(C)OCCCNCc1cnn(C)c1 20198429 GPNCSAXQXZGTNI-UHFFFAOYSA-N 211.309 1.325 0 40 BDAB c1ccc(Cn2cnc3ncncc32)cc1 1668297 KKUVNLTZHSEFQY-UHFFFAOYSA-N 210.240 1.875 0 40 BDAB C[C@@H](O)c1ccc(Br)cn1 26895181 MFQDJRTUQSZLOZ-RXMQYKEDSA-N 202.051 1.897 0 40 BDAB C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@H]1C(N)=O 1705577 GVEZIHKRYBHEFX-SDJQTSAASA-N 223.272 1.111 0 40 BDAB biogenic,in-vitro O=C(NC[C@H](O)c1ccccc1)c1cnsn1 35687479 RGBZTIDNPPXESF-JTQLQIEISA-N 249.295 1.002 0 40 BDAB Cc1c(CNCc2cccc(O)c2)cnn1C 20352531 GJGDVWQUFRBPDA-UHFFFAOYSA-N 231.299 1.724 0 40 BDAB CCNC(=O)CN(C)Cc1ccc(C)cc1C 58064222 BYMHEXZNHPVLMM-UHFFFAOYSA-N 234.343 1.871 0 40 BDAB CC(=O)CC[C@@]1(c2ccccc2)NC(=O)NC1=O 61966035 GEEIXYVHFGQLNB-ZDUSSCGKSA-N 246.266 1.091 0 40 BDAB CC(=O)NC(=O)N[C@H](C)c1ccccc1 2194360 DHZHPWCSTAZVSO-MRVPVSSYSA-N 206.245 1.593 0 40 BDAB CC(C)CNC(=O)[C@@H](C)Sc1nncs1 12791958 LAYXVYSLAZMJFK-SSDOTTSWSA-N 245.373 1.791 0 40 BDAB COC(=O)CCS[C@H](C)CC(=O)OC 36336243 MMMRRMBKJFABNN-SSDOTTSWSA-N 220.290 1.234 0 40 BDAB in-vitro N[C@H]1CCN(c2cccc(Cl)c2)C1=O 36406173 ADMDDEDHCSXWCJ-VIFPVBQESA-N 210.664 1.404 0 40 BDAB in-vitro COC(=O)CCC(=O)N1CCC[C@H](C)C1 48232008 OPGAVTSIWCOTNY-VIFPVBQESA-N 213.277 1.198 0 40 BDAB CC(=O)c1cnc2nc3ccccc3n2c1O 13597568 YXUNDSDYCBWGQV-UHFFFAOYSA-N 227.223 1.791 0 40 BDAB CCCc1cc(O)n2nc(SC)nc2n1 16995075 COBSSWKSULKTFU-UHFFFAOYSA-N 224.289 1.504 0 40 BDAB O=C(O)c1ccc(CN2CCSCC2)o1 21798216 BYHUZJGLBARYLN-UHFFFAOYSA-N 227.285 1.527 0 40 BDAB CC(C)=CCN(C)CC1CCN(CCO)CC1 69951842 CLJFIEBPGYAULT-UHFFFAOYSA-N 240.391 1.589 0 40 BDAB O=C(CN1CCCCCC1)NCc1ccco1 14194701 PHJJVABKWHBMCY-UHFFFAOYSA-N 236.315 1.772 0 40 BDAB CC(=O)Nc1sc2c(c1C(=O)O)CCC2 5480976 UIJDFPAGHBJLRS-UHFFFAOYSA-N 225.269 1.893 0 40 BDAB COc1ccc(-n2cnnc2)cc1NC(C)=O 15081709 NYVZKZQEZSDSDQ-UHFFFAOYSA-N 232.243 1.234 0 40 BDAB Cc1cc(NC(=O)CN2CCCC[C@H]2C)no1 4968577 VUYAXVFCBIIKBL-SECBINFHSA-N 237.303 1.796 0 40 BDAB C[C@](N)(C(=O)O)c1cccc(C(F)(F)F)c1 19487959 DSZGUYPSMQUWDG-SECBINFHSA-N 233.189 1.964 0 40 BDAB biogenic,in-vitro NNCc1ccc(F)cc1Br 21957748 CZZQJMMQJGJLFF-UHFFFAOYSA-N 219.057 1.552 0 40 BDAB CC1(C)CC(=O)N(c2cccc(C(=O)O)c2)C1=O 64875777 FVVPMCMDTTUMGB-UHFFFAOYSA-N 247.250 1.674 0 40 BDAB CCOC(=O)c1csc([C@H]2CCCNC2)n1 75869735 VOUJKGFWZIHNKX-QMMMGPOBSA-N 240.328 1.787 0 40 BDAB CS[C@H](CO)[C@@H](C)NC(=O)C[C@H]1C=CCC1 95426682 LQXWNDPKPZYSKT-OUAUKWLOSA-N 243.372 1.571 0 40 BDAB CCN1C[C@H](C)C(=O)N(Cc2cccnc2)C1=O 75110936 XMSLFMMUCHEESD-JTQLQIEISA-N 247.298 1.502 0 40 BDAB CCOc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 409190125 KXXQSTTZXZBWLU-DHZHZOJOSA-N 246.266 1.608 0 40 BDAB CCCN(CCC)C(=O)c1cc(N)nn1C 408716864 RZCAHYFMKKACGR-UHFFFAOYSA-N 224.308 1.265 0 40 BDAB CCOC(=O)[C@H](F)[S@](=O)c1ccccc1 34519503 OUVKMVPNWYLHCV-PSLIRLAXSA-N 230.260 1.653 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1cc(F)ccc1F 62713233 STZDPYDOVVYOON-OIBJUYFYSA-N 213.183 1.234 0 40 BDAB COCCN1CCCc2ccc(N)cc21 32011615 JRQBWAUNCBSERA-UHFFFAOYSA-N 206.289 1.668 0 40 BDAB CC[C@@H](C)NS(=O)(=O)c1cnn(C(C)C)c1 72239308 ITNKCNVTCKYFNP-SECBINFHSA-N 245.348 1.541 0 40 BDAB COC(=O)[C@H]1NC(C)(C)SC1(C)C 72220532 FKPXZBPRPONMJQ-ZCFIWIBFSA-N 203.307 1.379 0 40 BDAB C[C@H]1NC(=S)N(c2ccc(O)cc2)C1=O 32778494 JEMSVKHDTNKXPK-ZCFIWIBFSA-N 222.269 1.002 0 40 BDAB COC(=O)c1cccc2c1CCC[C@H]2N 39085457 KOCBYMLGUROFIS-LLVKDONJSA-N 205.257 1.809 0 40 BDAB CCOC(=O)[C@@]12CC[C@@](C)([C@@H](O)[C@@H]1O)C2(C)C 216527149 JXVPXLUKVOOAKQ-WTTBSCSTSA-N 242.315 1.098 0 40 BDAB CC(C)(C(=O)O)c1n[nH]c(=O)c2ccccc12 72209248 LBBCJACXWCFFDN-UHFFFAOYSA-N 232.239 1.285 0 40 BDAB CC[C@@H]1CCCCN1C(=O)Cn1cccn1 32843250 WHYSPLGDDUDONR-LLVKDONJSA-N 221.304 1.674 0 40 BDAB Cc1cc(C=O)cc(C)c1OS(C)(=O)=O 218844777 CLIJCQGFXFOLRD-UHFFFAOYSA-N 228.269 1.454 0 40 BDAB Cc1[nH]c(=O)ccc1[C@@H](O)c1ccccc1 72224804 ORMKUZJCFWHKGJ-ZDUSSCGKSA-N 215.252 1.765 0 40 BDAB CCOc1cc2ncc(C(=O)O)c(C)n2n1 225725036 XPEFHGNIQRWLHO-UHFFFAOYSA-N 221.216 1.135 0 40 BDAB Cc1nnc(N2CC[C@](C)(C(=O)O)C2)s1 83583413 ZUXUEECFWNKYMK-VIFPVBQESA-N 227.289 1.148 0 40 BDAB OCC(CO)c1cccc(Br)c1 44198921 CGXFUSGNWNIQPC-UHFFFAOYSA-N 231.089 1.517 0 40 BDAB COC[C@H](O)CN(C)C[C@@H]1C(C)=CCC[C@@H]1C 195575785 LXIXPPOSKIWXKE-BFHYXJOUSA-N 241.375 1.918 0 40 BDAB Cc1cc(Cc2cccc(F)c2)c(=O)[nH]n1 199775090 AWACJHPAANSNOS-UHFFFAOYSA-N 218.231 1.808 0 40 BDAB C[C@H]1C[C@H](NC(=O)N2CCCCO2)C[C@@H](C)O1 334417987 YIUGYYBDRBKBNA-JGPRNRPPSA-N 242.319 1.679 0 40 BDAB NC(=O)CCCOC(=O)c1ccsc1 96459800 VOUNGEUJECSELU-UHFFFAOYSA-N 213.258 1.170 0 40 BDAB COC(=O)Nc1ccc(OCC(=O)O)cc1 82582849 LGSQJEHLMULSSA-UHFFFAOYSA-N 225.200 1.328 0 40 BDAB NCc1ccc(CN2CCN3CCC[C@H]3C2)cc1 238856024 UQNMTLIVIOFSQQ-HNNXBMFYSA-N 245.370 1.425 0 40 BDAB COc1cc(N)cnc1-n1cnc(C)c1 96032008 XVDSZUAQDMNWFR-UHFFFAOYSA-N 204.233 1.167 0 40 BDAB Nc1ncc(Br)c(C(F)F)n1 258002458 DHNXBUUDVODKAW-UHFFFAOYSA-N 224.008 1.759 0 40 BDAB CC(C)c1csc2c1C(=O)N[S@](=O)N2 257198050 RIZYYYGLAQPNIT-AWEZNQCLSA-N 230.314 1.606 0 40 BDAB C[C@]12CCN(C3CCCC3)[C@H]1CCC(=O)N2 257274373 NKTVMKHVWXGJDU-AAEUAGOBSA-N 222.332 1.672 0 40 BDAB N[C@H]1CC[C@H](Cc2ccc(C(=O)O)cn2)CC1 257238390 HKTWTIVHXFPWDU-HOMQSWHASA-N 234.299 1.840 0 40 BDAB COc1ccc(NC(=O)NCCF)c(C)n1 280605625 FKFHSNOGJGCGRM-UHFFFAOYSA-N 227.239 1.490 0 40 BDAB C[C@@H](C(=O)N(C)c1ncccn1)C1CC1 288582211 CHPKZFDHZUAUJX-MRVPVSSYSA-N 205.261 1.486 0 40 BDAB Cc1cccc(OC[C@]2(O)CCNC2)c1 585269103 KCVFHQIJSDXEPB-LBPRGKRZSA-N 207.273 1.098 0 40 BDAB COCCNC(=O)N[C@@H]1c2ccccc2C[C@H]1C 78984505 MSPHIGNGPQVMKT-MFKMUULPSA-N 248.326 1.866 0 40 BDAB CC[C@H](Sc1nccn1CC)C(=O)OC 40487820 KZTQLUWUUYKKNU-QMMMGPOBSA-N 228.317 1.947 0 40 BDAB Cc1ccnc(N(C)[C@@H]2CCC[C@@H]2O)c1 585298399 VFGQCPXQBJVDSI-MNOVXSKESA-N 206.289 1.740 0 40 BDAB O=C(Cc1cccc(O)c1)N[C@@H](CCO)C1CC1 95979125 BAUYGICDEAQSRH-ZDUSSCGKSA-N 249.310 1.212 0 40 BDAB CC(C)C(=O)NCc1ccnc(N2CCCC2)n1 207979098 WYBPQHFBOHKSKR-UHFFFAOYSA-N 248.330 1.349 0 40 BDAB CNCCCC(=O)NCCc1ccc(C)cc1C 237167698 XAPRMXHKNSHGEX-UHFFFAOYSA-N 248.370 1.962 0 40 BDAB C[C@H]1C[C@@H](CO)CN1C(=O)OC(C)(C)C 238499648 CCBKWUTWRPJIOE-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB CC(C)(C)NS(=O)(=O)c1cccnc1 34113390 VTUDXBGLWJRZDS-UHFFFAOYSA-N 214.290 1.158 0 40 BDAB in-vitro C/C(=C\C(=O)Nc1ccccc1C)C(=O)O 13997775 JLUYDBOVRLINPI-VQHVLOKHSA-N 219.240 1.964 0 40 BDAB CCN(C[C@@H](O)CO)c1cccc(C)c1 5139627 SJLAXYZNPAEOOM-GFCCVEGCSA-N 209.289 1.175 0 40 BDAB CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)O 5454194 NTPXJGMMHSVWMF-YFKPBYRVSA-N 227.182 1.164 0 40 BDAB CN1C(=O)/C(=C/c2cccs2)NC1=S 13547423 LLVVIGUMFQFXTM-ALCCZGGFSA-N 224.310 1.436 0 40 BDAB CC(=O)CC(=O)NN1[C@@H](C)CCC[C@@H]1C 16608877 KKQQUJBSRGGXEY-IUCAKERBSA-N 212.293 1.260 0 40 BDAB COCCN1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O 18068799 YIYFNJPFBFNQMI-QWRGUYRKSA-N 237.299 1.364 0 40 BDAB C[C@H]1CC(C)(C)N[C@H]([C@@H]2CCC=CO2)N1 19325703 HDKKTOGRZBBVBD-GARJFASQSA-N 210.321 1.755 0 40 BDAB CCCC[C@]1(C2CCCC2)NC(=O)NC1=O 1695230 TWEOQXFVSJKBQQ-GFCCVEGCSA-N 224.304 1.945 0 40 BDAB c1ccc(C[C@@H]2CC3(CCNCC3)CO2)nc1 205697028 ALYXAMZFDNMFSK-CYBMUJFWSA-N 232.327 1.783 0 40 BDAB COc1ccc2c(c1)[C@@H]1OCCN[C@H]1CC2 1611850 ZBQMPCXNGKZCPK-STQMWFEESA-N 219.284 1.671 0 40 BDAB in-vitro Cc1ccc(C(=O)C(=O)NCC2CC2)cc1 27469477 PZEMDRUNNWSMSN-UHFFFAOYSA-N 217.268 1.704 0 40 BDAB C[C@H]1CCCCN1C(=O)c1ccc2[nH]nnc2c1 24760035 KULDYXAKNMUHNH-VIFPVBQESA-N 244.298 1.973 0 40 BDAB CCCc1noc(CN2CCOC[C@@H]2C)n1 40511829 WKLZIMBCAMGLLX-VIFPVBQESA-N 225.292 1.243 0 40 BDAB O=C(COCC(F)(F)F)NCc1cccnc1 40529549 CTCHNOAIYPJEQO-UHFFFAOYSA-N 248.204 1.277 0 40 BDAB Cc1ccc(C(=O)N2CCOC(C)(C)C2)o1 40514221 UWYFSYJKCSXRSA-UHFFFAOYSA-N 223.272 1.839 0 40 BDAB NCc1nccn1CCc1ccccc1 51004271 ZBMPLWZRMFKRRN-UHFFFAOYSA-N 201.273 1.585 0 40 BDAB in-vitro CC1=NN(C(=O)C(C)C)[C@](O)(c2cccnc2)C1 78031 LJNZLBCUCXTLPB-CYBMUJFWSA-N 247.298 1.491 0 40 BDAB CC[C@H](N)[C@H](O)c1c(F)cccc1F 36779166 IKAZPXWEBASSEL-WPRPVWTQSA-N 201.216 1.736 0 40 BDAB O=C(NCc1ccccc1F)C1=COCCO1 7755591 GRAUBJZRBDGDGV-UHFFFAOYSA-N 237.230 1.330 0 40 BDAB CCCCC(=O)N1CCC2(CC1)OCCO2 11638472 JUURJIKQSPYVRE-UHFFFAOYSA-N 227.304 1.542 0 40 BDAB CCS(=O)(=O)CCC(=O)Nc1ccccc1 46138136 XFBHRPICRAMDCZ-UHFFFAOYSA-N 241.312 1.450 0 40 BDAB O=C(NC1CC1)N[C@@H]1CCN(c2ccccc2)C1 69655745 PFDUNCCVFGVJOK-GFCCVEGCSA-N 245.326 1.727 0 40 BDAB Cc1cccc(OCc2nnnn2C2CC2)c1 69600055 DECKOGVGOHPKRP-UHFFFAOYSA-N 230.271 1.895 0 40 BDAB COC(=O)[C@H](C)Oc1ccc(OC#N)cc1 1588764 YGFWFXNHAHYMGB-QMMMGPOBSA-N 221.212 1.487 0 40 BDAB CCO[C@H]1CCN(C(=O)c2ccccc2)O1 1636394 FGACRHYIKZJLTO-LLVKDONJSA-N 221.256 1.827 0 40 BDAB N[C@@H](C(=O)O)c1cnc2ccccc2c1 4204128 AXYJMUJCXQQBRU-SNVBAGLBSA-N 202.213 1.319 0 40 BDAB CC1(C)OC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2[C@@H]31 103944676 ZLSPTAGAMAHFFH-SYHAXYEDSA-N 222.240 1.071 0 40 BDAB CC(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 8263156 FIDTYXMIZQIMMR-VIFPVBQESA-N 233.267 1.527 0 40 BDAB COc1ccc(CCNC(=O)C2CC2)cc1 483112 XHRMUWGZBPPHLK-UHFFFAOYSA-N 219.284 1.764 0 40 BDAB CC[C@H](CCC(=O)Nc1ccccn1)C(=O)O 544587 IOIHMHCYOZXIJT-SECBINFHSA-N 236.271 1.911 0 40 BDAB CC(=O)OC1=C(C)O[C@@H](N(C)C)C(Cl)=C1 22340894 SNIXIWFQKRTNEW-SNVBAGLBSA-N 231.679 1.822 0 40 BDAB CCC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O 22339163 UZFMJACXIWAIOR-VHSXEESVSA-N 242.319 1.872 0 40 BDAB Cc1ccccc1NC(=O)N1C[C@@H]2C[C@@H]1C(=O)O2 101453421 FBKKNIBHERPSCM-GXSJLCMTSA-N 246.266 1.527 0 40 BDAB O=c1[nH]c(-c2ccncc2)nc2c1CCC2 42401129 HVOGCAVHAOBXEK-UHFFFAOYSA-N 213.240 1.321 0 40 BDAB in-vitro CC[C@@H](C(=O)NCC(=O)OC)c1ccccc1 35160287 ODKWMSMDWMMSTO-LLVKDONJSA-N 235.283 1.469 0 40 BDAB O=C(COCC(F)(F)F)Nc1ccccn1 58162344 IYSDUBHYJKQHKE-UHFFFAOYSA-N 234.177 1.599 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)Nc1cccnc1 44889886 UQBAXYFMZFDLBZ-UHFFFAOYSA-N 245.286 1.479 0 40 BDAB COCC(=O)Nc1nnc(C2CC2)s1 28250370 LQWYKYRMFUUGGF-UHFFFAOYSA-N 213.262 1.000 0 40 BDAB COc1ncccc1CNC(=O)c1cc(C)on1 45259495 OMGKTKWQPPRRND-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB Cc1nc(CC(=O)NCc2ccccn2)cs1 48331944 VKJHLQFRPOTALI-UHFFFAOYSA-N 247.323 1.705 0 40 BDAB Cc1cccc(OCC(=O)N2CCC2)c1 12976564 YVVABLXWJDLULA-UHFFFAOYSA-N 205.257 1.606 0 40 BDAB O=C(O)c1ccc(-c2ccc(F)cc2)[nH]c1=O 38478116 UQFLNDWNBJVOJJ-UHFFFAOYSA-N 233.198 1.879 0 40 BDAB Cc1ncncc1C(=O)NCCN1CCCCC1 65462338 RXFAMJLQYLPOGI-UHFFFAOYSA-N 248.330 1.001 0 40 BDAB CCN(c1ccc(F)cc1)S(C)(=O)=O 70225048 PWXBJZRZERSOBE-UHFFFAOYSA-N 217.265 1.612 0 40 BDAB C[C@H](Cn1cccn1)NCc1nc(C2CC2)no1 65625086 HQNJBFDPKQJPPN-SECBINFHSA-N 247.302 1.322 0 40 BDAB CCCN1C(=O)N/C(=C/c2ccco2)C1=O 409235396 PCJUOAGXZSZCHU-VQHVLOKHSA-N 220.228 1.582 0 40 BDAB C[C@H](C(=O)O)n1ccc(=O)c2ccc(F)cc21 64874592 PXWPNKPFVZGHML-SSDOTTSWSA-N 235.214 1.786 0 40 BDAB COc1ccc2c(cc3c(=O)[nH]ncn32)c1OC 9087997 GDHFXLSAQVRSLG-UHFFFAOYSA-N 245.238 1.193 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCCN2)cn1 19409628 AYJOGUWZFXMAHL-JTQLQIEISA-N 235.287 1.171 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(O)c1 71279208 DBOVTCCKCJYOHX-NXEZZACHSA-N 249.266 1.688 0 40 BDAB CC(C)OC(=O)c1cccc(-c2nnn(C)n2)c1 71858299 MSIVISMDOPUTCN-UHFFFAOYSA-N 246.270 1.442 0 40 BDAB C[C@H]1NC(=S)N([C@H](C)c2cccnc2)C1=O 15570306 XEJWVESPXISKTI-HTQZYQBOSA-N 235.312 1.248 0 40 BDAB CCOc1ccc(/C=C/C(N)=O)cc1OC 20136367 BQOTWSSGYUBOHA-FNORWQNLSA-N 221.256 1.592 0 40 BDAB OCc1ccc(CN[C@@H]2CCCSC2)o1 79014945 OCCLUXVZGSTFPH-SECBINFHSA-N 227.329 1.757 0 40 BDAB Cc1ccc(CNC2(CCO)CCOCC2)o1 89656076 WFHIWIGNRASQEO-UHFFFAOYSA-N 239.315 1.609 0 40 BDAB CCOC(=O)c1ccn([C@@H](CC)C(=O)O)n1 408716899 SKYUFXQADVOVDU-QMMMGPOBSA-N 226.232 1.096 0 40 BDAB c1cc(CNC2CC2)c2c(c1)OCCO2 36167321 KKPUSLZHVJJQHG-UHFFFAOYSA-N 205.257 1.710 0 40 BDAB O=C(c1ccccc1F)N1CCC[C@@H](O)C1 35106916 NSYNLOSNXLQZCE-SECBINFHSA-N 223.247 1.423 0 40 BDAB COC(=O)C[C@@]12CC[C@@](C)(OC1=O)C2(C)C 217633655 VRMHDTGUAQQPIL-NEPJUHHUSA-N 226.272 1.671 0 40 BDAB Oc1nncc2ccc(Br)n12 39250250 BJXHMNXTYPQURK-UHFFFAOYSA-N 214.022 1.197 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@@H](N)C(C)C 37083388 HRRKQAMRQIDINZ-MNOVXSKESA-N 212.337 1.761 0 40 BDAB CCCC(=O)N1CC(c2n[nH]c3ncccc23)C1 72361214 OBDFUAVYZDJQAZ-UHFFFAOYSA-N 244.298 1.684 0 40 BDAB CC(C)N(CCN)CC(=O)c1cccs1 79436049 YSDWDWKVFVXRIH-UHFFFAOYSA-N 226.345 1.600 0 40 BDAB Cc1nn(-c2ccc(Cl)cn2)nc1C(=O)O 89261685 CTGUKLPPFIZNPR-UHFFFAOYSA-N 238.634 1.322 0 40 BDAB CCc1cc(C(=O)O)cc2c1NC(=O)C2 41628194 OJFBHPGKDZMVJF-UHFFFAOYSA-N 205.213 1.442 0 40 BDAB C[C@H]1CCCC[C@H]1CN1CCO[C@@H](CO)C1 195560398 SVLQQXIJPAJIMQ-RWMBFGLXSA-N 227.348 1.506 0 40 BDAB COc1cc2c(O)cnnc2cc1Cl 225744414 SZCVHXQIYZSCLV-UHFFFAOYSA-N 210.620 1.997 0 40 BDAB COC(=O)NCC[C@H](O)c1cccs1 77113036 DPQXEPDQJSNVJC-ZETCQYMHSA-N 215.274 1.528 0 40 BDAB CC(C)Cn1c2c(ccc1=O)[C@H](N)CCC2 88023785 TZAQCGZNPMEWJZ-LLVKDONJSA-N 220.316 1.840 0 40 BDAB Cc1ccc(CN2C[C@H](CO)OC[C@@H]2C)c(C)c1 92041993 QIGWNQKIPVSOLE-DZGCQCFKSA-N 249.354 1.885 0 40 BDAB Cc1cnc(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)cn1 98013437 RGODLMKSLAVAIZ-AOOOYVTPSA-N 231.299 1.513 0 40 BDAB COc1ccc(F)c(OCC(=O)O)c1 96524222 AWORYNBZCQPXOE-UHFFFAOYSA-N 200.165 1.298 0 40 BDAB CCOC(=O)[C@H](N)c1cccc(Cl)n1 238255035 HPCGPGMAJJZKGM-MRVPVSSYSA-N 214.652 1.298 0 40 BDAB Cc1cc/c(=N/S(=O)(=O)CC2CCC2)[nH]c1 95995758 GTOICJVBLAPBQX-UHFFFAOYSA-N 240.328 1.354 0 40 BDAB CCc1noc(Cn2cc(-n3cccc3)cn2)n1 96459053 QHWNOLDUDPONAJ-UHFFFAOYSA-N 243.270 1.668 0 40 BDAB CCOC(=O)N1CC[C@@H]2NCCC[C@@H]2C1 238269157 XJACCJHORRQXAX-ZJUUUORDSA-N 212.293 1.217 0 40 BDAB COc1ccc([C@@H]2CNc3nc[nH]c(=O)c32)cc1 96517548 BPVDHSBDIDMEQQ-JTQLQIEISA-N 243.266 1.336 0 40 BDAB CC(C)Nc1cncc2cn[nH]c(=O)c12 242538768 JFQDWPKGROUUDH-UHFFFAOYSA-N 204.233 1.138 0 40 BDAB OC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1 247802021 GIYOOAXVAPDOTN-IHRRRGAJSA-N 248.326 1.053 0 40 BDAB COc1cc2c(cc1[C@@H]1NCCS1)OCO2 253408251 XJWNKJQPBGHFRS-LLVKDONJSA-N 239.296 1.759 0 40 BDAB COc1cc(-n2cnnc2)c(OC)cc1Cl 256053575 RZSANBDLGBWXCP-UHFFFAOYSA-N 239.662 1.938 0 40 BDAB COCCC(=O)N1CC[C@H]2NCCCC[C@@H]2C1 257209971 BSPFRDAKUPSMKK-VXGBXAGGSA-N 240.347 1.014 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCO[C@H](C(=O)O)C1 215630998 PCGLJGXKSGRHSC-YUMQZZPRSA-N 245.275 1.143 0 40 BDAB CCS(=O)(=O)N1c2ccccc2C[C@@H]1C 268631 OMIZBTZYFBQWLZ-VIFPVBQESA-N 225.313 1.787 0 40 BDAB O=C(CC1CCCC1)N1CCCNCC1 20281900 NSKDECCUVVOBLU-UHFFFAOYSA-N 210.321 1.389 0 40 BDAB in-vitro CN(Cc1ccc(F)cc1F)[C@H]1COC[C@@H]1O 708596646 XQLCKDMTWVGPFB-RYUDHWBXSA-N 243.253 1.156 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)CC12CNC2 953089926 ADOJMWWVLFQTFF-UHFFFAOYSA-N 248.273 1.605 0 40 BDAB O=C(O)c1cnc(Cl)nc1C(F)(F)F 34505494 MAIWNYOADJRNOB-UHFFFAOYSA-N 226.541 1.847 0 40 BDAB in-vitro C[C@H](CN1CCOCC1)N(C)Cc1ccccc1 69952050 CMXKYFBPEMLTAH-CQSZACIVSA-N 248.370 1.839 0 40 BDAB c1ccc2c(c1)OCC[C@@H]2N[C@@H]1CCOC1 70966668 BDZDDMRAFRGCEY-PWSUYJOCSA-N 219.284 1.889 0 40 BDAB Cc1cc(C(=O)N2CCN(C(C)C)CC2)no1 64555121 PDIBBINMUNXVQW-UHFFFAOYSA-N 237.303 1.149 0 40 BDAB Cc1cc(CN[C@H](C)Cn2cccn2)on1 65624285 ATWPUPRBRLPNJJ-SNVBAGLBSA-N 220.276 1.358 0 40 BDAB O=C1CCN(C2CC2)c2ccccc2N1 86158610 DREUVCCPWCNFRY-UHFFFAOYSA-N 202.257 1.998 0 40 BDAB in-vitro O=C(N[C@@H]1CC[C@H](C(=O)O)C1)C1CC=CC1 85006426 QPYODLXMFBKTMB-VHSXEESVSA-N 223.272 1.322 0 40 BDAB O=S(=O)(NCCc1ccc(F)cc1)C1CC1 38489946 AVZKIVZWBOWCLL-UHFFFAOYSA-N 243.303 1.450 0 40 BDAB O=C(c1cccs1)N1CCCC[C@@H]1CO 3100514 BBERDESYMMHDOJ-SECBINFHSA-N 225.313 1.735 0 40 BDAB COc1cnc(I)nc1 238410417 XZNIEBQWRZQSSZ-UHFFFAOYSA-N 236.012 1.090 0 40 BDAB COCCOC(=O)[C@H](C)Oc1cccc(N)c1 31897210 CUHAGPPIKNZBKT-VIFPVBQESA-N 239.271 1.226 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N[C@H](C)c1ccccc1 12920385 GHCYZHDEIPZCAN-ZJUUUORDSA-N 234.299 1.388 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccc(F)cc1C 12976284 KGGZDOHDGSVEIO-QMMMGPOBSA-N 238.262 1.597 0 40 BDAB SC1=NCN(Cc2ccccc2)CN1 13636011 SONULLPFRANLHC-UHFFFAOYSA-N 207.302 1.293 0 40 BDAB in-vitro CCSCCOP(=O)(N(C)C)N(C)C 1732653 PRZMBCXAPCXMJG-UHFFFAOYSA-N 240.309 1.987 0 40 BDAB C[C@H](c1ccncc1)N1C[C@@H](C(=O)O)CC1=O 35692812 OIZWWQCQWBBCCF-SCZZXKLOSA-N 234.255 1.076 0 40 BDAB Cc1ncsc1-c1nc(-c2cnn(C)c2)no1 78774302 VSAMJEMIVDQZII-UHFFFAOYSA-N 247.283 1.902 0 40 BDAB Cn1cc2c(/C=C/C(=O)O)cccc2n1 36533406 UBFLUACOFSIUFN-AATRIKPKSA-N 202.213 1.671 0 40 BDAB CC(C)(O)C(=O)N1CCC(c2ccncc2)CC1 19695439 AJXRASSJKVEBBI-UHFFFAOYSA-N 248.326 1.559 0 40 BDAB COCc1ccccc1CNC(=O)NC1CC1 26145606 OYQNXDGTADFXGL-UHFFFAOYSA-N 234.299 1.795 0 40 BDAB CC1CCN(C(=O)c2ccccn2)CC1 40459823 BIKMVLXMMSQUBD-UHFFFAOYSA-N 204.273 1.954 0 40 BDAB COc1ccc2c(c1)nc(CCN)n2C 11567874 FEHMMHHWZQRIFT-UHFFFAOYSA-N 205.261 1.083 0 40 BDAB O=C(OC[C@@H]1CCC=CO1)[C@@H]1CCC=CO1 394876 OPRHFGGPAJOHSF-QWRGUYRKSA-N 224.256 1.915 0 40 BDAB in-vitro CS(=O)(=O)C[C@H](O)c1cc(F)ccc1F 49574349 QQDTVRHUHHLKLH-VIFPVBQESA-N 236.239 1.043 0 40 BDAB CCOC(=O)c1c[nH]nc1-c1ccccn1 40435080 IAVCFEOWVSQKHX-UHFFFAOYSA-N 217.228 1.648 0 40 BDAB in-vitro C[C@@H](Nc1cccc[n+]1[O-])[C@H](O)c1ccccc1 1565419 NMPNVDNXDKNMNH-RISCZKNCSA-N 244.294 1.854 0 40 BDAB CCSc1nc2n(c(=S)n1)CCN2C 1625383 HNETYAMTPWRWCL-UHFFFAOYSA-N 228.346 1.569 0 40 BDAB [O-][n+]1ccccc1[C@@]1(O)CCc2ccccc2C1 1672620 FOTHVZIBURQGJS-OAHLLOKOSA-N 241.290 1.697 0 40 BDAB CCCCC[C@H](C)C1C(=O)NC(=O)NC1=O 1710305 UTLKZNKWPYNDNT-ZETCQYMHSA-N 226.276 1.185 0 40 BDAB CCCC/C=C/C1(C)C(=O)NC(=O)NC1=O 1710386 VSWQDKUTTXAYKT-VOTSOKGWSA-N 224.260 1.105 0 40 BDAB O=C(O)[C@@H]1CC1(Br)Br 1727258 ZZQWHIVRLNQEDZ-REOHCLBHSA-N 243.882 1.577 0 40 BDAB O=c1[nH]c2cccnc2n1Cc1ccccc1 8581848 RJOUSKOGXRNRBW-UHFFFAOYSA-N 225.251 1.773 0 40 BDAB OC[C@@H]1S[C@@H](c2ccccc2)C[C@H]1O 8665642 LPRPVJLJWYSIBA-MXWKQRLJSA-N 210.298 1.586 0 40 BDAB CCC(=O)NC[C@@H]1CN(c2ccccc2)C(=O)O1 8736732 WGGDXESKIRGLIY-LLVKDONJSA-N 248.282 1.538 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1ccc(Cl)nc1 413066 FEYMPHPUMTWLEM-VIFPVBQESA-N 240.690 1.644 0 40 BDAB O=C1CC(=O)N2C=Cc3ccccc3C2=N1 103663573 CXVRMPOHUTZDKO-UHFFFAOYSA-N 212.208 1.176 0 40 BDAB NCc1cccc2ccc(C(=O)O)cc12 22016756 XKALVRVBMAMANT-UHFFFAOYSA-N 201.225 1.997 0 40 BDAB Cc1cc(N)ccc1NC(=O)Cn1cccn1 22216133 JCTCGHHCSLDRAA-UHFFFAOYSA-N 230.271 1.412 0 40 BDAB in-vitro CCOC(=O)c1c(N)cc(OC)cc1OC 37475567 AUIQKMFLSLZUSB-UHFFFAOYSA-N 225.244 1.463 0 40 BDAB in-vitro COc1ncccc1NC(=O)C1CCC1 47553618 TYDSYBCUPPEHGF-UHFFFAOYSA-N 206.245 1.829 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(=O)NC2 103536132 FZDUEORZXQGBEC-RKDXNWHRSA-N 240.303 1.274 0 40 BDAB CCOC(=O)c1ccccc1O[C@H]1CCNC1 42775538 UGSIMJKUAKGRSA-JTQLQIEISA-N 235.283 1.604 0 40 BDAB COC[C@H](C)NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105641064 QACOMNFCOODBQH-BJDJZHNGSA-N 225.332 1.964 0 40 BDAB CCNS(=O)(=O)c1cc(F)ccc1Cl 103153372 AMBPAAHGYXDXMP-UHFFFAOYSA-N 237.683 1.777 0 40 BDAB C=Cn1nnc(NC(=O)c2ccccc2F)n1 10119535 BAYWEFBOYUNASB-UHFFFAOYSA-N 233.206 1.165 0 40 BDAB CN1CCN(c2ccc(N)c3cnccc23)CC1 35059574 JSBMCQFQUJNWLL-UHFFFAOYSA-N 242.326 1.569 0 40 BDAB in-vitro Cc1cc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)n(C)n1 28575871 NBJFEHVLRULGGM-AOOOYVTPSA-N 235.331 1.847 0 40 BDAB CC(=O)N[C@]1(C(=O)O)CCCc2ccccc21 57218520 FFZZRLPMKXOLLS-CYBMUJFWSA-N 233.267 1.439 0 40 BDAB biogenic CCONC(=O)c1ccc(C(F)(F)F)nc1 36392430 DYYOBBVZLGUFQY-UHFFFAOYSA-N 234.177 1.782 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)NCc2cc[nH]n2)o1 48299145 WHNAVWREQHXWPK-SECBINFHSA-N 248.286 1.872 0 40 BDAB COc1cccc(OC)c1C(=O)N1CCCC1 559970 UOUHZUFNPCOBPH-UHFFFAOYSA-N 235.283 1.940 0 40 BDAB C[C@H](CNC(=O)[C@H]1CCC(=O)N1)c1ccccc1 69435746 QVUATPOPODCMRX-ZYHUDNBSSA-N 246.310 1.185 0 40 BDAB COc1cc(C2=CCNCC2)ccc1O 13511260 WWAKCFYJVOQDNY-UHFFFAOYSA-N 205.257 1.778 0 40 BDAB COC(=O)CCc1c(C)nc(C)nc1Cl 65289368 BDGFDLQVNKJSDX-UHFFFAOYSA-N 228.679 1.852 0 40 BDAB C[C@@H](NC(=O)NC1CCCCCCC1)C(=O)O 5354262 NLOZCPRPSZSKDL-SECBINFHSA-N 242.319 1.872 0 40 BDAB CCn1nccc1CNc1cc(C)n(C)n1 20351006 ORRRHIGOEKUQRL-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Fc1c(Br)ccc2ncnn12 952959202 WOLGXIYTRAKMJP-UHFFFAOYSA-N 216.013 1.631 0 40 BDAB CCOC(=O)c1cccc(N2CCNCC2)c1 26898357 MFHSHQIHYPPRMQ-UHFFFAOYSA-N 234.299 1.273 0 40 BDAB CCOc1cc(CNCCOC)ccc1O 4700660 YHFXRKBLNACCIG-UHFFFAOYSA-N 225.288 1.527 0 40 BDAB Cc1cc(NC(=O)C2CC2)n(-c2ccccn2)n1 5603779 AFMAJACTQARNFS-UHFFFAOYSA-N 242.282 1.924 0 40 BDAB O=C(O)c1cc(-c2cnc3ccccc3n2)on1 1535866426 WNJNOOYMOJVTOA-UHFFFAOYSA-N 241.206 1.983 0 40 BDAB CC(C)(C)SCCNS(C)(=O)=O 9731178 GYIGHHWWJFAVHN-UHFFFAOYSA-N 211.352 1.067 0 40 BDAB Cc1cccc(NCC(=O)N2CCNC2=O)c1C 9379286 IJIJNJDZYSCWHE-UHFFFAOYSA-N 247.298 1.267 0 40 BDAB CC[C@H](C)[C@@](C)(O)CNC(=O)[C@@H]1CCCOC1 96437124 BERCWUVYSUSEBW-LOWVWBTDSA-N 243.347 1.326 0 40 BDAB CO[C@@H]1C(C)=C(C)C(=O)N1C[C@@H]1CCCO1 9553863 LINZCCUCZSZPPX-CMPLNLGQSA-N 225.288 1.317 0 40 BDAB O=C(NCC1(C(=O)O)CC1)OCc1ccccc1 116932787 VQLSXXIJPPXXIN-UHFFFAOYSA-N 249.266 1.778 0 40 BDAB CC(C)n1ncc(Br)c1CC(=O)O 72209710 HFBIBQDZYTVIPR-UHFFFAOYSA-N 247.092 1.854 0 40 BDAB c1ccc(-c2noc(Cn3ccnc3)n2)nc1 97002046 TYUDXYMDECUZGB-UHFFFAOYSA-N 227.227 1.376 0 40 BDAB CO[C@@H](C(=O)Nc1cnccn1)c1ccccc1 97146039 JQPLQMDVSYRFBE-GFCCVEGCSA-N 243.266 1.803 0 40 BDAB CSC[C@@](C)(O)CNc1cccc(F)n1 79017141 KQPKAZLBHFCDNU-JTQLQIEISA-N 230.308 1.747 0 40 BDAB O=S1(=O)N=C(O)Nc2ccc(Cl)cc21 38524914 SDCJBUKXFVQVKG-UHFFFAOYSA-N 232.648 1.368 0 40 BDAB CCCCN1C(=O)CC[C@@H]1CCC(=O)OC 218286916 ZIWUFLVZJSIQNC-SNVBAGLBSA-N 227.304 1.731 0 40 BDAB CCN1CCC[C@@H](c2cc(CCO)[nH]n2)C1 72383162 HCVRAZGEMKDLIT-SNVBAGLBSA-N 223.320 1.144 0 40 BDAB CC(C)COc1ccc([C@H](O)CN)cc1 32012237 ZVJVTRCHTXNKIV-GFCCVEGCSA-N 209.289 1.714 0 40 BDAB Cc1ccc2c(=O)n(C3CC3)c(O)nc2c1 258406316 BQPPBNZYMMYVBQ-UHFFFAOYSA-N 216.240 1.745 0 40 BDAB Cc1cnc(C(=O)Nc2c(C)nn(C)c2C)cn1 32675874 GNYLMAZTWFGWDD-UHFFFAOYSA-N 245.286 1.388 0 40 BDAB CCOC(=O)c1cn(CCc2ccccc2)nn1 453643133 URIAZLCGSAMMFI-UHFFFAOYSA-N 245.282 1.698 0 40 BDAB C[C@@H](C(=O)O)N1CCC[C@@H](C(F)(F)F)C1 225521151 QOLAARIVAIWDPF-NKWVEPMBSA-N 225.210 1.734 0 40 BDAB CCOCCOC(=O)COc1cccc(N)c1 41086819 ZFTSGPMWUPTFGG-UHFFFAOYSA-N 239.271 1.227 0 40 BDAB O=C(O)C[C@H](Cc1cccc(F)c1)C(=O)O 82789521 PQBSCTXIZWETJS-QMMMGPOBSA-N 226.203 1.544 0 40 BDAB O=C(N[C@@H]1CCN2CCCC[C@H]12)c1ccoc1 46996957 SUTDZVVGZFTBBD-VXGBXAGGSA-N 234.299 1.636 0 40 BDAB Cc1cccc2cc(C(N)=O)c(=O)oc12 226033969 NUZACFFEEANSEL-UHFFFAOYSA-N 203.197 1.200 0 40 BDAB c1cncc(N[C@H]2CO[C@@]3(CCNC3)C2)c1 96220086 YVVURQKLCZVCMP-NEPJUHHUSA-N 219.288 1.015 0 40 BDAB Fc1ccc(-n2ccc(Cn3cncn3)n2)cc1 98013735 CYZCAQQLLXBLET-UHFFFAOYSA-N 243.245 1.651 0 40 BDAB NS(=O)(=O)c1cc2c(s1)CCCC2 98210549 YCWJMGLVOQOLQH-UHFFFAOYSA-N 217.315 1.274 0 40 BDAB NC[C@@H](O)COCc1ccc(Cl)c(F)c1 95096223 BHXMUPHPLANJTB-MRVPVSSYSA-N 233.670 1.315 0 40 BDAB CCc1cc(NC(=O)c2ccncc2)nc(C)n1 96425622 WWYQABFYDTVDEF-UHFFFAOYSA-N 242.282 1.995 0 40 BDAB CCC(=O)N1CCC[C@@H]1c1cccc(C(N)=O)n1 257225202 FFHDBHOOTWFUNX-LLVKDONJSA-N 247.298 1.254 0 40 BDAB O=c1oc(O)nc2c(OC(F)(F)F)cccc12 258833683 LBDLMPWJVUYEDU-UHFFFAOYSA-N 247.128 1.792 0 40 BDAB CCOC(=O)c1cc2ccc(F)nc2nc1O 642882579 OLJWISMPNKKNIF-UHFFFAOYSA-N 236.202 1.651 0 40 BDAB CO[C@H]1CSC2(C1)CN(C(=O)CCF)C2 575403430 KOJWLPBAUAZHDZ-MRVPVSSYSA-N 233.308 1.079 0 40 BDAB CC(C)N1CCN(C(=O)C2CCC2)CC1 43765822 VXHKLJJCQOHBCZ-UHFFFAOYSA-N 210.321 1.339 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)C[C@H]21 76674330 LCSSPFSWPPGTQU-WCBMZHEXSA-N 225.288 1.975 0 40 BDAB Cc1cc(Cl)cnc1N1CCNCC1 166636040 KCEBPJMHRGYJGL-UHFFFAOYSA-N 211.696 1.453 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@](C)(CN)[C@@H](F)C1 169804888 BLNPSYMDOPAVFG-CABZTGNLSA-N 246.326 1.930 0 40 BDAB Cc1ccc(NC(=O)N[C@@H]2CNC(=O)C2)cc1 95942202 IEZBCEGOUSEWBX-JTQLQIEISA-N 233.271 1.005 0 40 BDAB Cc1[nH]cnc1CN1CCC[C@@H](c2ccn[nH]2)C1 205692057 WZQAKGTXDKEPCF-LLVKDONJSA-N 245.330 1.821 0 40 BDAB CCOC(=O)CCCC(=O)c1ccccn1 2379078 VEVIQHGEWGSAPH-UHFFFAOYSA-N 221.256 1.998 0 40 BDAB in-vitro CCC1CCC(NCCOCCO)CC1 20198535 FBNKUNSGKSRHQI-UHFFFAOYSA-N 215.337 1.554 0 40 BDAB COCCOc1cccc(/C=C/C(=O)O)c1 20526781 MZENHHUDINQIFT-AATRIKPKSA-N 222.240 1.810 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CCCC[C]1CO 1560406053 FREVKKXHAPLIPZ-UHFFFAOYSA-N 214.285 1.932 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CC[C@@]2(C)O)c1 1775973750 NRRMMCOFGGVWGO-DGCLKSJQSA-N 219.284 1.638 0 40 BDAB CC(C)(C)Nc1nnc(C(C)(C)C)c(=O)[nH]1 5154561 NVXVVDBQDWMKSG-UHFFFAOYSA-N 224.308 1.673 0 40 BDAB CCOC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 5830657 GGAXLKHQCAECFL-MRVPVSSYSA-N 247.250 1.234 0 40 BDAB CCO[C@@H]1CCN(C(=O)c2ccccc2)O1 5839598 FGACRHYIKZJLTO-NSHDSACASA-N 221.256 1.827 0 40 BDAB Cc1cc2[nH]c3c(=O)n(CCO)ncc3c2s1 19125980 BNFWJCZUPWBCQF-UHFFFAOYSA-N 249.295 1.240 0 40 BDAB O=C1OCc2cc(NC(=O)C(F)(F)F)ccc21 35289426 GQHWBSZWMCXPRR-UHFFFAOYSA-N 245.156 1.858 0 40 BDAB Cc1cc(CCNC(=O)[C@@H]2CC=CCC2)nn1C 253407750 WSVUELPGUFJYMK-GFCCVEGCSA-N 247.342 1.744 0 40 BDAB CC1(CNC(=O)C2(C)CCC2)CCNCC1 252488767 IYMFCISRHOEIBE-UHFFFAOYSA-N 224.348 1.683 0 40 BDAB Cn1cnnc1[C@@H]1CCCN(CC2CC2)C1 72361351 YZBFAMUZUGTYNX-LLVKDONJSA-N 220.320 1.405 0 40 BDAB O=C(NC1CCOCC1)c1ccsc1 334251566 IMSUPOSBIWLRRT-UHFFFAOYSA-N 211.286 1.657 0 40 BDAB CC1(C)OCC[C@H]1NCc1ccncc1F 336218363 YESPVBUSVVAYNK-LLVKDONJSA-N 224.279 1.878 0 40 BDAB Cc1ccc(OC[C@@H](O)Cn2ccnc2C)cc1 4009793 USOFAHQZHDLXLH-ZDUSSCGKSA-N 246.310 1.940 0 40 BDAB COC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C 14592702 VFHYOHZGJXDMKX-IUCAKERBSA-N 228.292 1.180 0 40 BDAB OCCNCc1cc(Br)cs1 20305935 OJWIDTYBTFROLT-UHFFFAOYSA-N 236.134 1.593 0 40 BDAB in-vitro CC1=NN(C(=O)C(C)C)[C@@](O)(c2cccnc2)C1 78024 LJNZLBCUCXTLPB-ZDUSSCGKSA-N 247.298 1.491 0 40 BDAB COC(=O)c1c(N)ncn1-c1ccccc1OC 178944 QTNPXWJMQRQMFS-UHFFFAOYSA-N 247.254 1.250 0 40 BDAB Cc1ccccc1[C@H](N)c1nccn1C 11735286 ATFKCVQCMOZUAS-NSHDSACASA-N 201.273 1.777 0 40 BDAB Cc1cc(C)nc(NC(=O)c2cnccn2)c1 1002672 LKMNTDXPAUCRCV-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB COCC(=O)Nc1cccc2cccnc12 1006398 ZUUFRCBYKZYRRA-UHFFFAOYSA-N 216.240 1.820 0 40 BDAB O=C(c1ccccc1)N1O[C@H]2C=C[C@@H]1C2 1567829 RGQWWSKLLHCKFI-MNOVXSKESA-N 201.225 1.771 0 40 BDAB CCCC[C@]1(CC)SCC(=O)NC1=O 1752205 GIEPRMIPFUOGHP-JTQLQIEISA-N 215.318 1.715 0 40 BDAB Cc1ccc(Nc2nc(O)[nH]c(=O)c2N=O)cc1 4707263 KISQMZNLGUJUJL-UHFFFAOYSA-N 246.226 1.925 0 40 BDAB COc1cc2c(cc1OC)C(=O)OC(=N)CN2 4929738 YAALVFTYUBLJII-UHFFFAOYSA-N 236.227 1.263 0 40 BDAB C[C@H](NCCO)c1ccc2c(c1)OCCO2 4992661 VCIJHPGKYRBWPP-VIFPVBQESA-N 223.272 1.101 0 40 BDAB O=S1CCN(c2nc3ccccc3o2)CC1 69621954 UCGLNHUIIZJENK-UHFFFAOYSA-N 236.296 1.397 0 40 BDAB CC(=O)NCCC(=O)N1c2ccccc2C[C@H]1C 32975264 GDAWNWRMENPDCC-SNVBAGLBSA-N 246.310 1.490 0 40 BDAB CC(=O)O[C@H]1C=C[C@@H]2[C@@H]3C=C[C@@H]([C@H]12)C31OCCO1 101049421 GXDDVBOKXXNEHU-QNWJLWSRSA-N 248.278 1.279 0 40 BDAB COC[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 2744957 UBOOEZVYNFUYSA-SNVBAGLBSA-N 243.328 1.308 0 40 BDAB O=C(c1ccc(F)cc1)N1CC[C@@H](O)C1 61704212 UAUGBRAVADPCFK-SNVBAGLBSA-N 209.220 1.033 0 40 BDAB CC[C@@H](CO)N[C@H]1CCc2ccccc2C1 34994756 AJXNCCRPVSQURY-KBPBESRZSA-N 219.328 1.904 0 40 BDAB Cc1nccn1C[C@@H](C)CNCc1cc[nH]n1 105442660 PRRMDOKRQSALNR-JTQLQIEISA-N 233.319 1.341 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1 22511313 YEPDKTGJLQCHDY-SSDOTTSWSA-N 217.265 1.436 0 40 BDAB NC(=O)c1cccc(NC(=O)C2CCC2)c1 10030913 QQVYPASGDRBORY-UHFFFAOYSA-N 218.256 1.524 0 40 BDAB COc1ccc2c(c1)CCC[C@@]21NC(=O)NC1=O 3268216 ZMFQWIPCIBDUFU-CYBMUJFWSA-N 246.266 1.066 0 40 BDAB COC[C@H](C)NC(=O)CCc1cccc(F)c1 36391814 LUWWWHHYPNPPIO-JTQLQIEISA-N 239.290 1.909 0 40 BDAB C[C@H](Sc1nncn1-c1ccccc1)C(N)=O 3452813 IGHDCBLJAQQYRL-QMMMGPOBSA-N 248.311 1.233 0 40 BDAB c1ccc(C2(c3nnn[nH]3)CCC2)cc1 62780146 SLJAHCZYQHXYFO-UHFFFAOYSA-N 200.245 1.670 0 40 BDAB O=C(O)[C@@]1(Cc2ccc(F)c(F)c2)CCCN1 4241110 XRJDXNUDLMKKQI-LBPRGKRZSA-N 241.237 1.714 0 40 BDAB Cc1ccnn1-c1ccc(C(=O)O)cc1 4207223 MJTSOUSVHDKPCQ-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro C[C@H]1CCC[C@@H](C)N1C(=O)CCC(=O)O 4298564 ZTFWHVOFAVHCDK-DTORHVGOSA-N 213.277 1.641 0 40 BDAB CC(C)(C)OC(=O)N1CCc2nccn2CC1 91304676 UUEGIWZUYCIAPL-UHFFFAOYSA-N 237.303 1.676 0 40 BDAB in-vitro CC(=O)N[C@H](CC(=O)O)c1cccs1 5378250 QWGNBONLKWHDHS-SSDOTTSWSA-N 213.258 1.400 0 40 BDAB in-vitro Cc1ccc(N2C(=O)CCC2=O)c(C)c1 4592776 PNLZWTQNECDUFT-UHFFFAOYSA-N 203.241 1.957 0 40 BDAB CCCCSc1n[nH]c(=O)n1C1CC1 8211986 SVYQJNAOWQFUED-UHFFFAOYSA-N 213.306 1.799 0 40 BDAB CC(=O)Nc1nc(C(=O)NCC(C)C)cs1 8875104 YIPXTEWVXCXPLZ-UHFFFAOYSA-N 241.316 1.487 0 40 BDAB CC[C@H](C)C(=O)N(C)Cc1ccnn1CC 28219354 MOAXPBOHFBVZIM-JTQLQIEISA-N 223.320 1.908 0 40 BDAB C[C@H](Nc1cc(F)c(F)c(F)c1)C(N)=O 61095982 NHHMGGZRBHQQSG-BYPYZUCNSA-N 218.178 1.390 0 40 BDAB CC(C)c1nc(C(=O)NCc2ccon2)c[nH]1 72310481 POPIRGOHEWNJOY-UHFFFAOYSA-N 234.259 1.451 0 40 BDAB Cc1ncsc1C(=O)N1CCC(C)(O)CC1 87781769 QPJFCHCXGWCXSO-UHFFFAOYSA-N 240.328 1.439 0 40 BDAB C[C@H](Oc1ccc(F)c(F)c1)C(=O)N(C)C 72758672 XVWBVQKCPDZHGG-ZETCQYMHSA-N 229.226 1.820 0 40 BDAB O=C(Nc1ccccc1-c1nnn[nH]1)C1CC1 95236861 LJVCPAPXQPTVRF-UHFFFAOYSA-N 229.243 1.215 0 40 BDAB CO[C@@H](CNC(=O)C1CCOCC1)C(C)(C)C 73217942 YKCJDNCRYQUXDM-NSHDSACASA-N 243.347 1.590 0 40 BDAB Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CC[C@H](O)C1 85379995 AKEBNCWFZKYSTH-YUTCNCBUSA-N 245.322 1.692 0 40 BDAB CCc1ncnc(NC[C@@H]2CCC[C@H]2O)c1F 89280124 MEQYGDURGWSXPQ-WCBMZHEXSA-N 239.294 1.751 0 40 BDAB C[C@@H]1CN(C[C@@H]2Cc3ccccc3O2)CCN1 86146972 XFGZKUBJKGYUOB-YPMHNXCESA-N 232.327 1.284 0 40 BDAB CN(C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 35270102 HFIAGQNFPTWBQZ-SNVBAGLBSA-N 228.336 1.948 0 40 BDAB CCCCN1C(=O)CC[C@H]1CCC(=O)O 218287131 GQAFJKYHWJTXJO-VIFPVBQESA-N 213.277 1.642 0 40 BDAB Cc1onc(-c2nccn2C)c1C(=O)O 39956261 BUBNVZXXVHVGIH-UHFFFAOYSA-N 207.189 1.082 0 40 BDAB CCOC(=O)c1n[nH]nc1Nc1ccccc1 39269984 KQCSAVBJPLAVIG-UHFFFAOYSA-N 232.243 1.725 0 40 BDAB COC(=O)[C@@H](O)[C@@H]1CC[C@@H](C)C1(C)C 72207053 MRGRBKDXSNVYGY-VGMNWLOBSA-N 200.278 1.593 0 40 BDAB Fc1cnc(NC[C@@H]2CCCOC2)nc1 158609114 WHLYCBAJQRDRBE-QMMMGPOBSA-N 211.240 1.454 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1cnn(C(C)C)c1 72239309 ITNKCNVTCKYFNP-VIFPVBQESA-N 245.348 1.541 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1ccccc1Cl 37798658 XIHBFIOMPRJLSJ-QMMMGPOBSA-N 226.707 1.646 0 40 BDAB Cc1cc(Cl)nc(N2CCC(O)CC2)n1 79438894 BIHDDXOKNIKXJY-UHFFFAOYSA-N 227.695 1.400 0 40 BDAB CNC1CCN([C@H](C)c2ccccn2)CC1 37483652 VNPQVLANRVGRCY-LLVKDONJSA-N 219.332 1.826 0 40 BDAB Nc1cccc(-c2nc(N)cc(Cl)n2)c1 226104111 XRGPBPJDSRKWLU-UHFFFAOYSA-N 220.663 1.961 0 40 BDAB COC(=O)CC(=O)Cn1c(C)nc2ccccc21 48622897 HZEBLBZWKBJFNC-UHFFFAOYSA-N 246.266 1.477 0 40 BDAB COc1cc(C(=N)N)c(OC)cc1Cl 83256582 INRYHQQPUITUMU-UHFFFAOYSA-N 214.652 1.641 0 40 BDAB NC(=O)CCCc1ccc2c(c1)OCCO2 41125601 CCSFISGAVYKHOM-UHFFFAOYSA-N 221.256 1.266 0 40 BDAB COC[C@H]1CCN(C(=O)C2=CCCCO2)C1 81434501 VNAQLKRXRQKJRK-JTQLQIEISA-N 225.288 1.176 0 40 BDAB CCC1=N[C@@]2(CC[C@@H]3CN(CC)C[C@@H]32)C(=O)N1C 96100698 HLYYBHZLSFLRIZ-UHIISALHSA-N 249.358 1.367 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1F)c1cnccn1 334462461 QMCUDDFDNVPOBP-JGVFFNPUSA-N 209.224 1.097 0 40 BDAB Nc1cc(Br)cc(CC(=O)O)c1 95763897 RTGCHSXALXKWRB-UHFFFAOYSA-N 230.061 1.658 0 40 BDAB O=C(Cc1ccc(Cl)cc1)NC[C@H]1CO1 95097066 OHJGGKYCUADSKM-JTQLQIEISA-N 225.675 1.398 0 40 BDAB CCCc1nccn1CC[C@@H]1CCOC1=O 96485197 WCVJULBYJHSZBG-SNVBAGLBSA-N 222.288 1.789 0 40 BDAB CCN[C@@H](CC(=O)OCC)C(F)(F)F 256054507 WPRANDDNUQSAIR-LURJTMIESA-N 213.199 1.480 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@H]2C(=O)O 261507211 GMGUVTWUHZJSAF-IWSPIJDZSA-N 241.287 1.717 0 40 BDAB O=C(O)CSCC(=O)c1cccc(F)c1 95634400 VPYNCYCAKSYSCZ-UHFFFAOYSA-N 228.244 1.826 0 40 BDAB Cc1nn(C)c(C)c1CNCC1CCOCC1 70161068 XZXYXOCEWORPRN-UHFFFAOYSA-N 237.347 1.553 0 40 BDAB CNC[C@H]1CCN(C(=O)c2ccc(C)c(C)c2)C1 71143309 QPUCMQWMTSRIBV-CYBMUJFWSA-N 246.354 1.985 0 40 BDAB O[C@H](C[C@@H]1COCCN1)c1ccccc1 78210663 OTPGHSWEBWKQDP-VXGBXAGGSA-N 207.273 1.099 0 40 BDAB in-vitro O=S(=O)(c1cccc(F)c1)C(F)F 82738507 RXBKOCBBZHOZBK-UHFFFAOYSA-N 210.176 1.822 0 40 BDAB COc1ccc(Cl)c(C(=O)O)c1N 37395765 PYXKVCKQZJCFTF-UHFFFAOYSA-N 201.609 1.629 0 40 BDAB in-vitro C[C@H]1CN(C[C@H]2CC(C)(C)OC2(C)C)CCN1 709666856 DVRUTWGKBBKOLR-NWDGAFQWSA-N 240.391 1.874 0 40 BDAB O=S(=O)(CC1CCCC1)N1CCCCC1 98020422 TYZKGUMWPWZLHC-UHFFFAOYSA-N 231.361 1.992 0 40 BDAB COc1cc(NC(=O)[C@H]2CCOC2)ccc1F 189437780 WCVKJMXPUPZIRO-QMMMGPOBSA-N 239.246 1.809 0 40 BDAB CC(=O)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238854795 PKNQPQCDXARDCY-IVZWLZJFSA-N 225.288 1.831 0 40 BDAB COc1ncccc1NC(=S)NC(C)C 223874389 SHICKMSZZWTGHE-UHFFFAOYSA-N 225.317 1.785 0 40 BDAB C1CC[C@H](OCc2nnn3c2CCC3)OC1 5566907 XHDNAHSIMDYOSP-NSHDSACASA-N 223.276 1.268 0 40 BDAB NCCCCc1ccc2c(c1)OCCO2 11596981 BCLNSPAJDVJROZ-UHFFFAOYSA-N 207.273 1.739 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2ccc(C)cc2)CN1 14632575 DZNQTWPXJYDDCU-RYUDHWBXSA-N 235.283 1.277 0 40 BDAB Cc1ccc(NC(=O)Nn2cnnc2)c(C)c1 15934253 LZLBTHDABYEIBC-UHFFFAOYSA-N 231.259 1.671 0 40 BDAB C/C=C(/C)C1(CCC)C(=O)NC(=O)NC1=O 16921350 MSRRTOILHOOSTG-ALCCZGGFSA-N 224.260 1.105 0 40 BDAB O=C(CC1CCNCC1)N1CCCCCC1 19478982 ZFRKCGOQDMVSER-UHFFFAOYSA-N 224.348 1.779 0 40 BDAB CCOC(=O)Cn1c(C)[n+](C)c2ccccc21 5393398 XYCJBYNQNFLTBL-UHFFFAOYSA-N 233.291 1.337 0 40 BDAB COC(=O)/C=C1\C(=O)O[C@@]2(C)CCCC[C@H]12 5492899 OLQQKEWSROOQRK-FEYSMJFISA-N 224.256 1.592 0 40 BDAB CNC1CCN([C@H](C)c2nccs2)CC1 70733857 ZIOSPPBTWVRMHR-SECBINFHSA-N 225.361 1.888 0 40 BDAB NC(=S)Cc1nc2n(n1)Cc1ccccc1-2 8580835 GJYQNPPFPPSYNH-UHFFFAOYSA-N 230.296 1.135 0 40 BDAB Cc1n[nH]c(=O)nc1NCCc1ccc(F)cc1 12202000 WXOUPAOGLWBPQK-UHFFFAOYSA-N 248.261 1.267 0 40 BDAB CC(=O)N[C@@H]1CCO[C@@H](/C=C/c2cccnc2)C1 952985118 ZDANWYSGHSPDAF-WEHDMVHDSA-N 246.310 1.779 0 40 BDAB Cc1c(O)c(C)c2c(c1O)C(=O)O[C@@](C)(O)C2 13480650 GWCJDGBOQAPHGT-GFCCVEGCSA-N 238.239 1.136 0 40 BDAB O=C(CC[C@H]1CCCO1)NC[C@@H]1CCCO1 40073339 IBNBEFSEMTVQRU-MNOVXSKESA-N 227.304 1.241 0 40 BDAB COCCNC(=O)/C=C/c1csc(C)n1 40039853 OFAVUWGWIIGVLI-ONEGZZNKSA-N 226.301 1.227 0 40 BDAB CN(C)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1 30045 AFBUAPQCZFPKRO-ZDUSSCGKSA-N 248.326 1.661 0 40 BDAB O=C(COCC(F)(F)F)NCc1ccccc1 40481109 UOCRRJZNQPBBGN-UHFFFAOYSA-N 247.216 1.882 0 40 BDAB COC(=O)c1oc2ccc(OC)cc2c1N 32525 AWDFMQCVWGJQCY-UHFFFAOYSA-N 221.212 1.810 0 40 BDAB biogenic NC(=O)Cn1c(=S)[nH]c2ccccc21 20584371 RDVCOEPLRLCUKF-UHFFFAOYSA-N 207.258 1.184 0 40 BDAB Cn1cc(Cl)c(C(=O)NCc2ccco2)n1 996028 XKRHCVGLRLMLNP-UHFFFAOYSA-N 239.662 1.597 0 40 BDAB COC(=O)[C@]1(F)CCN(Cc2ccccc2)C1 78624139 UQMVXIDFYRQQIS-ZDUSSCGKSA-N 237.274 1.774 0 40 BDAB CCc1nc(C)c(C(=O)NCCN(C)C)s1 51468215 TVBSBKKOJKLRNL-UHFFFAOYSA-N 241.360 1.305 0 40 BDAB Oc1c[n+](-c2ccc3ccccc3c2)no1 1671301 ZKDMASAOLMIRQV-UHFFFAOYSA-O 213.216 1.810 0 40 BDAB Clc1ncnc2c1nnn2C1CCCC1 1703699 ZHNRULMQNWCVAI-UHFFFAOYSA-N 223.667 1.990 0 40 BDAB Cc1cc(C(=O)O)c2cc(N)ccc2n1 2456135 YQSQAMBLAQYQRR-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB NC(=O)[C@H](N)CC12CC3CC(CC(C3)C1)C2 3593061 GIFUIGLMTVCHRC-VBRVDACPSA-N 222.332 1.406 0 40 BDAB C[C@@H](NCCC(N)=O)c1cccc(Cl)c1 32514515 VSZJXXWIQRUOHN-MRVPVSSYSA-N 226.707 1.866 0 40 BDAB O=C1CSC(CC(=O)c2ccccc2)=N1 101408117 AQOWNZQKQKKMPZ-UHFFFAOYSA-N 219.265 1.931 0 40 BDAB O=C(NCc1ccnc(-n2cccn2)c1)C1CC1 32818452 YBHDMUGWWGGYIG-UHFFFAOYSA-N 242.282 1.294 0 40 BDAB CCNC(=O)NCc1ccc(F)c(C)c1 32862620 FJTIDTIYYRCGBQ-UHFFFAOYSA-N 210.252 1.953 0 40 BDAB CCOc1c(CNC[C@@H](C)O)cccc1OC 8253472 RTLMAEXWXWLUIE-SNVBAGLBSA-N 239.315 1.564 0 40 BDAB COC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 32901242 WQKJGZODAMOADG-VIFPVBQESA-N 237.255 1.305 0 40 BDAB CN(CCc1ccccn1)CC[C@@H]1CCCNC1 51919409 FPCCKTKTBHBPDX-AWEZNQCLSA-N 247.386 1.946 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CCNC[C@H]1C 94345293 PWYNMVCKSQNNIZ-DGCLKSJQSA-N 232.327 1.723 0 40 BDAB COc1ncccc1-c1ncccc1N 21987489 HONXBXQAGISRPB-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)NC(C)(C)C 41749140 WUCNZTZCQFZGAI-IUCAKERBSA-N 226.320 1.063 0 40 BDAB Cn1ccc(NC(=O)c2cc(F)cc(F)c2)n1 22614151 MERJNVABVMGINH-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB O=C(Nc1nc[nH]n1)c1cc(Cl)ccc1F 23141669 IPFHXMFDZDNQQI-UHFFFAOYSA-N 240.625 1.850 0 40 BDAB CC(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)O 43830588 OVIKNVWLRJDMGL-YFKPBYRVSA-N 226.257 1.216 0 40 BDAB O=S(=O)(O)c1c(O)ccc2ccccc12 1669720 SGBQUMZTGSQNAO-UHFFFAOYSA-N 224.237 1.792 0 40 BDAB CCOC(=O)c1ccc(SCCO)nc1 35232604 AMDXQAKVQJGCJV-UHFFFAOYSA-N 227.285 1.343 0 40 BDAB Cc1nnc(-c2ccccc2C(=O)O)o1 26442699 KBQBJFWYPQURSO-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB in-vitro COc1ccccc1C(=O)OCCCN(C)C 1894991 KBMAMSZLFPBFAT-UHFFFAOYSA-N 237.299 1.804 0 40 BDAB CC(C)CC(=O)Nc1cccc(C(N)=O)c1 10032635 REWCIKJQJGJMRT-UHFFFAOYSA-N 220.272 1.770 0 40 BDAB O=C(O)C(F)(F)[C@H](O)c1ccccc1 35975909 LUTWVXSKIQMZHU-SSDOTTSWSA-N 202.156 1.440 0 40 BDAB C[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCC2 44896713 KMXLJYFIOVEURW-MRVPVSSYSA-N 246.270 1.308 0 40 BDAB CCN1CCC[C@H]1CNC(=O)C1CCCC1 44893797 UIKRHMRDTUWABB-LBPRGKRZSA-N 224.348 1.777 0 40 BDAB Cn1c(S)nnc1Cc1ccc(O)cc1 16970488 LDBQNELODDDTLG-UHFFFAOYSA-N 221.285 1.400 0 40 BDAB COc1ncccc1NC(=O)c1cc(C)on1 49057274 QKEBRJUJSBAHAO-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB Cc1cnn(C[C@H](C)NCc2cccnc2)c1 69490216 HIQOTYBXABYJEZ-LBPRGKRZSA-N 230.315 1.765 0 40 BDAB O=C(NCCc1cn2c(n1)CCCC2)C1CC1 69463803 MGLMSCBAWUTXSP-UHFFFAOYSA-N 233.315 1.288 0 40 BDAB C[C@@H]1CCc2sc(N)c(C(N)=O)c2C1 6468281 MCIXNCZSSYQKMG-RXMQYKEDSA-N 210.302 1.554 0 40 BDAB in-vitro CCOc1ccccc1[C@H]1CNC[C@@H]1C(=O)O 69272190 VTDDOCWMAQZHMM-MNOVXSKESA-N 235.283 1.473 0 40 BDAB CCc1nsc(N2CCC[C@H](CO)C2)n1 75877587 JOCVTJPDVMQWPK-QMMMGPOBSA-N 227.333 1.309 0 40 BDAB CC(C)(C)NC(=O)c1cc(C2CC2)[nH]n1 6942357 MHJNDLMVUCLZCT-UHFFFAOYSA-N 207.277 1.815 0 40 BDAB CCOC(=O)c1cc2cc(F)cnc2[nH]c1=O 114168385 MIGLBBNHNYIUQY-UHFFFAOYSA-N 236.202 1.239 0 40 BDAB CC(=O)NCc1cc(F)ccc1-n1ccnc1C 71886026 RGYZPXYSWRZCSF-UHFFFAOYSA-N 247.273 1.956 0 40 BDAB O=C(O)c1cnc(-c2ccncc2)s1 19948585 LUOLVDGBKGGNCC-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB in-vitro CC[C@](C)(NCc1cc(F)ccc1F)C(N)=O 97015265 KKGCRFPJMCBBQC-LBPRGKRZSA-N 242.269 1.708 0 40 BDAB COc1ccc(CN[C@H](CO)C(C)C)cn1 97147584 IVQLCSGVBRMYQA-LLVKDONJSA-N 224.304 1.197 0 40 BDAB COc1ccc(C(=O)N[C@@H]2CCOC2)cc1F 97229561 YWDPQRBWCHNUNY-SECBINFHSA-N 239.246 1.353 0 40 BDAB O=C(C[C@@H]1COCCC1=O)c1ccccc1 642882046 YQJNIOXAIKVSQY-LLVKDONJSA-N 218.252 1.865 0 40 BDAB Cc1cc(C)c(C(=O)NC[C@H](C)C(=O)O)o1 95425332 HDLPHNFMSMMQDB-ZETCQYMHSA-N 225.244 1.347 0 40 BDAB CCO[C@@H](C)C(=O)N[C@H](C)COCC(C)C 84800551 ZLEIRGFUCLFILU-MNOVXSKESA-N 231.336 1.589 0 40 BDAB C[C@H](c1ccccn1)N(C)CC(=O)N(C)C 95955082 MCNPBQDCQSCOJA-SNVBAGLBSA-N 221.304 1.163 0 40 BDAB COC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1 35174357 UWQDGTPKIBAHGW-WDEREUQCSA-N 211.305 1.672 0 40 BDAB CCCCNC(=O)c1cc(C2CC2)[nH]n1 32776679 TVDDGOHMVBJJMA-UHFFFAOYSA-N 207.277 1.817 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](CO)[C@@H]1c1ccccc1 218027634 LNPABLZLDPMIGA-SRVKXCTJSA-N 240.324 1.196 0 40 BDAB CCCCOC(=O)N1CCC[C@@H](CO)C1 71602985 CREMPECJQWCVKF-SNVBAGLBSA-N 215.293 1.627 0 40 BDAB CCc1ccc([C@@H]2[C@H](N)[C@@H]2S(C)(=O)=O)cc1 218452923 AIPMMWQRUVROCI-GRYCIOLGSA-N 239.340 1.087 0 40 BDAB Cc1ccccc1-c1nnn(CCC(=O)O)n1 77362594 BGHDNYDPBANMNS-UHFFFAOYSA-N 232.243 1.123 0 40 BDAB N[C@H]1c2ccc(Br)cc2C[C@@H]1O 72406691 YZIMVSYYLNJRLQ-IUCAKERBSA-N 228.089 1.366 0 40 BDAB COCCC(=O)N1CCC[C@H]1c1nc(C)no1 72361388 HHFQRWYYLMTZCL-VIFPVBQESA-N 239.275 1.078 0 40 BDAB Cc1c[nH]nc1[C@H]1CCCN1Cc1nccn1C 72357326 LTCUQPYCRLUDKZ-LLVKDONJSA-N 245.330 1.789 0 40 BDAB CCn1ccc(NC(=O)CC2CCNCC2)n1 72343350 AABIEXDZNWNCEV-UHFFFAOYSA-N 236.319 1.231 0 40 BDAB Cn1ncc(NC(=O)OC(C)(C)C)c1N 75843765 UMZAPWPJEDIZED-UHFFFAOYSA-N 212.253 1.349 0 40 BDAB Cc1cccc(N2CCO[C@H](C(=O)O)C2)c1 72343741 DTXZBRNWYWLKJY-NSHDSACASA-N 221.256 1.285 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1cccs1 70053331 VVHPPESMZQTRSJ-MRVPVSSYSA-N 211.286 1.089 0 40 BDAB CCOC(=O)[C@@H]1CCCC[C@@]12NC(=O)CS2 43827581 XOLQMWXLDWTQBW-KWQFWETISA-N 243.328 1.299 0 40 BDAB CO[C@@H]1CNCC[C@@H]1Cc1cccc(F)c1 221730247 UKHPEUGXHWTWKC-DGCLKSJQSA-N 223.291 1.993 0 40 BDAB NCC1CCC(CN2CCSCC2)CC1 86478697 SILIFMRBEYDVQC-UHFFFAOYSA-N 228.405 1.800 0 40 BDAB CC1(C)CN(CC2CC2)CC[S@@]1=O 89919658 ZOFXLKAMQCPODX-CYBMUJFWSA-N 201.335 1.239 0 40 BDAB O=C(NC1CC1)c1cccnc1N1CCCCC1 42199529 QVELGBJMGUNLHW-UHFFFAOYSA-N 245.326 1.964 0 40 BDAB COc1cc(CO)ccc1OCCF 87775950 WCAPNTDQPRBWDP-UHFFFAOYSA-N 200.209 1.536 0 40 BDAB Cc1ccc2oc(=O)c(N)c(N(C)C)c2c1 85391468 DETZMRKOSKGTTE-UHFFFAOYSA-N 218.256 1.750 0 40 BDAB NCc1nc(-c2cccc(OC(F)F)c2)no1 89262315 BFTPLZFDOCKPNG-UHFFFAOYSA-N 241.197 1.797 0 40 BDAB COC(=O)c1cc(N)ccc1N1CCCC1=O 199794094 RUDLIQVKNHAFPJ-UHFFFAOYSA-N 234.255 1.182 0 40 BDAB CC(=O)Nc1ccc(O[C@@H]2CCNC2)cc1 42782850 OIOOKKMGWVYERE-GFCCVEGCSA-N 220.272 1.386 0 40 BDAB C[C@@]1(C(=O)Nc2cn[nH]c2)CC1(Cl)Cl 40087188 XOKJJPUUDFMEEA-ZETCQYMHSA-N 234.086 1.932 0 40 BDAB COCc1ccc([C@@H](CN)CC(=O)O)cc1 85114171 DXTMIBVBUSWKGN-LLVKDONJSA-N 223.272 1.350 0 40 BDAB COc1ccc(COC(=O)c2ccncc2)cn1 96442960 LEXZPDKHBKEVIA-UHFFFAOYSA-N 244.250 1.842 0 40 BDAB C[C@@H](c1ccccn1)N1CCCC[C@@H]1CN 96319960 HRJLOOKXADOPPF-NWDGAFQWSA-N 219.332 1.956 0 40 BDAB O=C(Nc1ncccc1Cl)C1CCNCC1 96511359 RAZCECFWNKHJGO-UHFFFAOYSA-N 239.706 1.673 0 40 BDAB O=C(O)c1ccc2c(c1)nc1n2CCSC1 141594180 UYWBWSPWCXXUQV-UHFFFAOYSA-N 234.280 1.981 0 40 BDAB CCN1c2ccc(F)cc2C(=O)N[C@@]12CCNC2 96516624 PSTIEIMGKQTHBU-ZDUSSCGKSA-N 249.289 1.085 0 40 BDAB C[C@H]1CC[C@H](C(=O)Nc2ccncc2F)O1 95979528 CMKZUXXGZDDFDG-OIBJUYFYSA-N 224.235 1.727 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]2CN)C1 95742854 LWGUJVHTMSGIMN-JOYOIKCWSA-N 226.320 1.592 0 40 BDAB C1CO[C@H](c2nc(CC3CCNCC3)no2)C1 96511481 KBVXYGACUDEBFW-JTQLQIEISA-N 237.303 1.463 0 40 BDAB COc1ccc(S(=O)(=O)O)c(F)c1 96341559 ZXKDJQBYCKFLPZ-UHFFFAOYSA-N 206.194 1.081 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2ccc(O)cc2)n1 95534722 QSOSFNSPFBGXRU-JTQLQIEISA-N 232.287 1.833 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1cccc(Cl)c1 96510001 CBAMXFWFKDANIE-SNVBAGLBSA-N 248.731 1.808 0 40 BDAB CCCCN1C(=O)C[C@@H](C(=O)O)[C@@H]1CC 521396097 WZZANLNUCXAGSN-BDAKNGLRSA-N 213.277 1.498 0 40 BDAB FC(F)COCCSc1cccnn1 252510453 ZLEDTFZGKIMSEC-UHFFFAOYSA-N 220.244 1.850 0 40 BDAB COCCNCc1cc(C(F)(F)F)nn1C 256052616 OAXQRYHJWSNFAU-UHFFFAOYSA-N 237.225 1.175 0 40 BDAB O=C(CCOc1ccc(F)cc1)NC1CC1 45268332 UWHLYGWKZZGMOF-UHFFFAOYSA-N 223.247 1.873 0 40 BDAB CCN1CCC[C@H](CNC(=O)[C@@H]2C[C@@H]2C)C1 69143399 PVPYEWASVQBCNQ-QJPTWQEYSA-N 224.348 1.491 0 40 BDAB O=C(Nc1cnn([C@H]2CCOC2)c1)C1CCCC1 96123041 YIWQEMWTYMCWGM-LBPRGKRZSA-N 249.314 1.973 0 40 BDAB CC[C@H](OC(=O)C1=CCCC1)C(=O)OC 97022689 KMUZHGLTPLFLOL-VIFPVBQESA-N 212.245 1.592 0 40 BDAB O=C(O)c1cnc2cc3c(cc2c1)OCO3 83991441 VLGRGWXPFVWTQR-UHFFFAOYSA-N 217.180 1.662 0 40 BDAB CCC1(O)CN(c2nc(C(C)(C)C)ns2)C1 84359078 IPPWCGJMRCYUGV-UHFFFAOYSA-N 241.360 1.797 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@](C)(CN)[C@H](F)C1 169804893 BLNPSYMDOPAVFG-BXKDBHETSA-N 246.326 1.930 0 40 BDAB C[C@H](O)CN(C)c1ccc(OC(F)F)cn1 195575085 DHUVYGVFQSTOOT-ZETCQYMHSA-N 232.230 1.500 0 40 BDAB CC(C)(C)OC(=O)N1CCOCC12CC(N)C2 199440477 RUNXLCYDBFRQDH-UHFFFAOYSA-N 242.319 1.114 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CO)C2(CC2)C1 307254185 XBJXJWCHOKDIJR-VIFPVBQESA-N 227.304 1.626 0 40 BDAB CCOC(=O)[C@H](CN)c1ccc2c(c1)OCO2 26895770 WMEYUYSOUHYOPL-SECBINFHSA-N 237.255 1.021 0 40 BDAB N[C@@H](CSC=C(Cl)Cl)C(=O)O 5131731 HTUPGSGHOGPTAF-VKHMYHEASA-N 216.089 1.408 0 40 BDAB in-vitro C[S@@](=O)C[C@@](O)(c1ccc(F)cc1)C1CC1 5639911 BFKSGFMSFXSVTM-LRDDRELGSA-N 242.315 1.802 0 40 BDAB O=C(O)c1cncc(Br)c1C(=O)O 14982309 ODVOJWAGUGFOCF-UHFFFAOYSA-N 246.016 1.241 0 40 BDAB CC(C)N1C(=O)N[C@@](C)(c2cccs2)C1=O 19447623 OIUOAXDAANXSSG-NSHDSACASA-N 238.312 1.924 0 40 BDAB CN1CCC[C@@H]1c1cnc(-c2ncc[nH]2)cn1 205693942 MFHYLOVUSJCDLB-LLVKDONJSA-N 229.287 1.633 0 40 BDAB CCOC(=O)CNc1nc(-c2ccccc2)no1 5458688 BXBCGHLOGWWDSB-UHFFFAOYSA-N 247.254 1.712 0 40 BDAB CC(C)O[C@@H]1CCC[C@@H](O)[C@@H]1CC(=O)O 4536750 YXCNZMJALHQPPQ-IVZWLZJFSA-N 216.277 1.416 0 40 BDAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@@H](O)[C@H]1C(=O)O 253476450 QNHUKXZHEMSPPA-NEZRIZCWSA-N 240.299 1.341 0 40 BDAB biogenic,in-vitro C[C@@H]1Cc2ccccc2N1C(=O)Cn1ccnc1 32860166 DDODBGRGQYVCJU-LLVKDONJSA-N 241.294 1.861 0 40 BDAB C[C@@H]1CN(c2ccc(C(=O)O)cc2)C[C@@H](C)O1 20079807 OTRDBTJTZUXOKP-NXEZZACHSA-N 235.283 1.998 0 40 BDAB in-vitro N[C@H]1CCN(C(=O)Cc2ccccc2Cl)C1 50228662 BWDWUIDRONMWRS-JTQLQIEISA-N 238.718 1.442 0 40 BDAB COc1ccc(-c2cc(C(N)=O)no2)cc1 20258340 SALSJCXUJYDHLN-UHFFFAOYSA-N 218.212 1.449 0 40 BDAB CC(C)=CC(=O)N[C@@H](C)c1cnn(C)c1C 40516637 DOJMGOPOKOIXFI-VIFPVBQESA-N 221.304 1.872 0 40 BDAB O=C(NN1CCCCC1)NN1CCCCC1 397602 MTQTYGHVBJMNPG-UHFFFAOYSA-N 226.324 1.087 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(C(C)=O)cc1 2663365 QRKFWYAMWALVME-UHFFFAOYSA-N 248.282 1.354 0 40 BDAB COc1ccc(CCNC2=CNCC2)cc1OC 1584645 LIGKBCZGHVWVKD-UHFFFAOYSA-N 248.326 1.671 0 40 BDAB Cn1c(Cl)c[n+](C)c1[C@H](O)c1ccccc1 231568 HCBFIFGBEOKNNB-LLVKDONJSA-N 237.710 1.585 0 40 BDAB S=c1nc[nH]c2c1ncn2[C@@H]1CCCO1 2045340 DXIBRFHEZZOPFH-LURJTMIESA-N 222.273 1.798 0 40 BDAB Cc1ccccc1CCC(=O)N(C)[C@H]1CCNC1 51967420 YDDAHMVKEGZMFV-AWEZNQCLSA-N 246.354 1.748 0 40 BDAB COC(OC)[C@]1(C)CC[C@@H](C)[C@@H](OC)O1 4782977 HYZFNYVRJLIFGQ-YWVKMMECSA-N 218.293 1.783 0 40 BDAB O=NN(c1ccccc1)[C@H]1CCS(=O)(=O)C1 6597430 VJGICBCJDMRRDP-JTQLQIEISA-N 240.284 1.362 0 40 BDAB Cn1cccc1CNn1cn[nH]c1=S 7602001 BRPRPQDOJFBTIO-UHFFFAOYSA-N 209.278 1.023 0 40 BDAB Cc1ccc(NC(=O)N[C@H](C)CO)cc1 32779570 JMQWLILFVOHPND-SECBINFHSA-N 208.261 1.497 0 40 BDAB CC(=O)N1C[C@H]2C[C@H]1CN(Cc1ccoc1)C2 101427345 KKMMUMACGSWDRP-STQMWFEESA-N 234.299 1.332 0 40 BDAB CN(C)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 32820082 HAHACJYBNLPSRI-JTQLQIEISA-N 225.675 1.732 0 40 BDAB CCOc1cccc(CNC[C@@H](C)O)c1 8325232 BJNSAXOVNYADGF-SNVBAGLBSA-N 209.289 1.556 0 40 BDAB COc1ccccc1NC1=NC(=O)CC(O)=N1 8914918 XBZYYINKZWFKGN-UHFFFAOYSA-N 233.227 1.350 0 40 BDAB Cc1cccnc1NC(=O)NC[C@H]1CCCO1 42867233 LXMBUTUZGLHDHK-SNVBAGLBSA-N 235.287 1.691 0 40 BDAB COc1ccnc(NC2CCNCC2)c1 34566170 MJCCEHUAWQWHGP-UHFFFAOYSA-N 207.277 1.254 0 40 BDAB Cc1ccc(C(=O)Nc2cn[nH]c2)cn1 35237890 NEEPRUGDXJXBNQ-UHFFFAOYSA-N 202.217 1.365 0 40 BDAB O=C(/C=C/c1ccccc1)O[C@H]1CCOC1=O 3228370 UKPYQTYWZSBJKQ-MLRMMBSGSA-N 232.235 1.559 0 40 BDAB COC(=O)[C@H](N)Cc1c[nH]c2cc(F)ccc12 44670720 ZALWIXKRHZLOLN-SNVBAGLBSA-N 236.246 1.350 0 40 BDAB in-vitro CCC(C)(C)NCC(=O)Nc1cc(C)on1 10030424 DYUCXYVGXMLBSS-UHFFFAOYSA-N 225.292 1.700 0 40 BDAB O=C(O)CCCC(=O)NCc1ccco1 2155868 CJYCAWXLOMTTSY-UHFFFAOYSA-N 211.217 1.151 0 40 BDAB O[C@H](CNCC1CC1)COc1ccccc1 37873324 KXCFUPVYSVCNHB-GFCCVEGCSA-N 221.300 1.426 0 40 BDAB C=CC(=O)N1CCC[C@@H]1c1ccncc1 36335055 ROWCSAQTROPJHQ-LLVKDONJSA-N 202.257 1.931 0 40 BDAB O[C@H]1CCCN(Cc2nc3ccccc3o2)C1 48581143 ILIUOECPHURSIS-JTQLQIEISA-N 232.283 1.785 0 40 BDAB C[C@@H](N)[C@@H]1CCCCN1C(=O)c1cccnc1 63193449 URMPFFHQGBNZQP-PWSUYJOCSA-N 233.315 1.424 0 40 BDAB c1ccc(CNC[C@H]2CN(C3CC3)CCO2)cc1 69584850 RMMUIYRUTLIXES-HNNXBMFYSA-N 246.354 1.639 0 40 BDAB CCN(CC)S(=O)(=O)c1c(C)n[nH]c1C 4218233 JYZSUIPYLDDJDC-UHFFFAOYSA-N 231.321 1.057 0 40 BDAB O=C(O)[C@@H]1c2ccccc2C[C@H]1[P@@H](=O)O 13805821 IJSGOUUQGIZPKE-RKDXNWHRSA-N 226.168 1.247 0 40 BDAB NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 14121385 WEOFDGDDVBUXPY-OWOJBTEDSA-N 225.631 1.567 0 40 BDAB O=C(Nc1cccc(-n2cnnn2)c1)C1CCC1 5487066 XPESAYFPNFVTFB-UHFFFAOYSA-N 243.270 1.401 0 40 BDAB Cc1cnc(NC(=O)N2CCOCC2)s1 6504963 OMCKXCHTQXOHHN-UHFFFAOYSA-N 227.289 1.316 0 40 BDAB O=C(O)c1ccc(=O)n(Cc2ccc(F)cc2)c1 8769002 SCCIZPNWNADCEC-UHFFFAOYSA-N 247.225 1.734 0 40 BDAB Cn1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)n1 15933465 UMSNBPXXRMGAKT-IUCAKERBSA-N 249.270 1.026 0 40 BDAB C[C@H](c1ccco1)N(C)S(C)(=O)=O 69094017 DLECFIVMYKFLKF-SSDOTTSWSA-N 203.263 1.232 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2ccccc2C)C1 71144021 APSKBLXTXPVJDG-LBPRGKRZSA-N 232.327 1.677 0 40 BDAB C[C@@H](O)CCN(C)CCN1CCCCC1 96441475 VMVIBSZJIYNJKZ-GFCCVEGCSA-N 214.353 1.175 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)C[C@@H](C)CC(=O)O)C1 9669328 RBXBZCVQGXQQDT-MXWKQRLJSA-N 241.331 1.992 0 40 BDAB O=[S@@](CCO)CCc1ccccc1Cl 97046683 WMNBRVGPRMRYIR-AWEZNQCLSA-N 232.732 1.624 0 40 BDAB C/C=C/COC(=O)CCc1nc(C2CC2)no1 76874323 PHOKJWCPGSVPIX-NSCUHMNNSA-N 236.271 1.999 0 40 BDAB CCc1ccc2nc(-c3cnnn3C)[nH]c2c1 95443934 ODOFHRIEFOAOCH-UHFFFAOYSA-N 227.271 1.921 0 40 BDAB C[C@H](C1CCN(C)CC1)N(C)C(=O)C1CCC1 95450523 DKXJKSBFYKMCMG-LLVKDONJSA-N 238.375 1.975 0 40 BDAB CC(C)N1CC[C@@H](N2C[C@H]3CC=CC[C@H]3C2)C1=O 98016291 IOIARESROGWGMG-HZSPNIEDSA-N 248.370 1.894 0 40 BDAB CCc1ccc(C(=O)N2CC[C@H](N)C2)o1 85827023 MYKQIBMUZLKIPP-QMMMGPOBSA-N 208.261 1.015 0 40 BDAB O=c1[nH]cnc2c(F)cc(Br)cc12 74942021 CXKSQZXRXUJVGQ-UHFFFAOYSA-N 243.035 1.825 0 40 BDAB in-vitro Cc1nn(C)cc1CNc1ccn(C)n1 20350910 KERIZIXMVKBZFX-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC(C)(C)c1ccccc1NC(=O)C(N)=O 170314756 LLXFQFRSCLTCHF-UHFFFAOYSA-N 220.272 1.408 0 40 BDAB CCc1nsc(N2CCC[C@H](C)[C@@H]2CO)n1 521398390 COTIZEDQMPFEAP-IUCAKERBSA-N 241.360 1.698 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1c(C)coc1C 217754589 OCENGBALCXQODC-VIFPVBQESA-N 232.301 1.365 0 40 BDAB CC(C)(CO)n1c(N)nc2ccc(F)cc21 75947460 BZSHWQUARGKQIY-UHFFFAOYSA-N 223.251 1.485 0 40 BDAB CCN1CCC[C@H]1CNC[C@H](O)c1ccccc1 35515140 LAXHKLZXVYCQDQ-GJZGRUSLSA-N 248.370 1.794 0 40 BDAB COC(=O)CCc1cc(C(=O)OC)co1 217703072 YQIUUQNSANDFAY-UHFFFAOYSA-N 212.201 1.172 0 40 BDAB COc1cccc(-n2nc(C(=O)O)cc2O)c1 77367924 IQBRWLPOYHHFPI-UHFFFAOYSA-N 234.211 1.285 0 40 BDAB Nc1nccc([C@H]2CCN(C3CCCC3)C2)n1 72356831 AOEBSJKRMYLQBK-JTQLQIEISA-N 232.331 1.791 0 40 BDAB Cc1nn(C)c2c(NC[C@@H]3CCCO3)ncnc12 32649417 PSNGAHIZROUZJV-VIFPVBQESA-N 247.302 1.263 0 40 BDAB COc1cccc(Cn2cc(C)c(N)n2)c1 35655709 CTQQQTSFIYVZND-UHFFFAOYSA-N 217.272 1.831 0 40 BDAB COCCCN[C@@H]1C[C@H](C)N(C)C[C@H]1C 36908256 RUCONMVFPSLODG-GRYCIOLGSA-N 214.353 1.341 0 40 BDAB CC(C)N(C)C[C@H]1CCCN(CC(=O)O)C1 79419752 BWKSUZHXOCUDIW-LLVKDONJSA-N 228.336 1.123 0 40 BDAB C[C@H]1CN(Cc2ccc(Cl)nc2)CCN1 72203497 DLCAHJZDDIAUSV-VIFPVBQESA-N 225.723 1.529 0 40 BDAB CC(=O)N1CCC(c2nccnc2C)CC1 72357008 APFBQEUHHRTIQZ-UHFFFAOYSA-N 219.288 1.511 0 40 BDAB CCCN1CCc2nc(N)nc(C)c2C1 49474126 LIQHPMBXVFSFFM-UHFFFAOYSA-N 206.293 1.135 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1nc2ccccc2n1C 40465450 KTDYAJLGBVLDJM-ZJUUUORDSA-N 243.310 1.846 0 40 BDAB Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1 45139342 ZCVKCIMIOPKCSL-UHFFFAOYSA-N 243.266 1.607 0 40 BDAB CN1N[C@](C)(c2ccc(F)cc2)NC1=S 225347572 UPSNCOYDUJCHLZ-SNVBAGLBSA-N 225.292 1.323 0 40 BDAB CC(=O)N1CCO[C@H](c2ccc(F)cc2)C1 41172145 HUEBTMPZBSOCPP-LBPRGKRZSA-N 223.247 1.746 0 40 BDAB CN1CCC[C@](O)(CN(C)Cc2ccccc2)C1 46087335 XJDCRAHXXSHJIO-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB CC[C@H](C)CC(=O)N1CC[C@](F)(C(=O)OC)C1 225631622 BVRDBKYRKGXQQL-JOYOIKCWSA-N 245.294 1.536 0 40 BDAB Cc1cc(N2CCCN(C)CC2)nc(C)n1 40497082 VQDAZXXWKJEBTH-UHFFFAOYSA-N 220.320 1.235 0 40 BDAB CC[Si](C)(COC(C)=O)COC(C)=O 195760965 KMYWZXNGPLVPTL-UHFFFAOYSA-N 218.325 1.290 0 40 BDAB Cc1ccccc1C(=O)NC[C@](C)(O)C1CC1 62021569 HITYEQXTZAQXAL-AWEZNQCLSA-N 233.311 1.886 0 40 BDAB CNC(=O)c1cc(OC)c(OC)cc1C 41125998 URCYVDQUJKCPMQ-UHFFFAOYSA-N 209.245 1.372 0 40 BDAB COC(=O)c1n[nH]c(C(F)(F)F)c1C 199823143 WOSFUGOCUQPOMA-UHFFFAOYSA-N 208.139 1.524 0 40 BDAB CNC[C@H]1C[C@H]1CN1CCc2ccccc2C1 96509388 GGQRXWZCRLVXAI-CABCVRRESA-N 230.355 1.900 0 40 BDAB Nc1cnn(CCO)c1-c1cccs1 96527591 HCQCCPLBNOFXLE-UHFFFAOYSA-N 209.274 1.186 0 40 BDAB COC(=O)Cc1ccn(C2CCCC2)n1 234519275 UVYKVZVKZDPCQM-UHFFFAOYSA-N 208.261 1.714 0 40 BDAB COC[C@H]1CCCN1C(=O)[C@H]1CCCS1 95407230 JXLKLPZKJRSGSO-NXEZZACHSA-N 229.345 1.519 0 40 BDAB Cc1cn[nH]c1[C@@H]1COCCN1c1ncccn1 257248052 JBUMQABVHYGMCJ-JTQLQIEISA-N 245.286 1.086 0 40 BDAB CCn1ncc(CNC[C@@H]2CCCO2)c1F 256049877 BVODIIGEOWPPNL-JTQLQIEISA-N 227.283 1.311 0 40 BDAB COC(=O)[C@@H](C)NC(=O)c1cccnc1Cl 189937 BRYNUXPQXOMRLT-ZCFIWIBFSA-N 242.662 1.026 0 40 BDAB Nc1cc(Br)nc(C(=O)O)c1 71254518 CPVPGLJHBILYCC-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB CCS(=O)(=O)C[C@@H](C)N[C@@H](C)c1ccco1 89637922 QUEMIDGVIGJMOF-ZJUUUORDSA-N 245.344 1.753 0 40 BDAB CC(C)CCC(=O)N(CC(=O)O)C1CC1 37473735 FJWXRGPNIJLZNA-UHFFFAOYSA-N 213.277 1.498 0 40 BDAB CN(CCCC(=O)O)C(=O)CC1CCOCC1 82250728 IVGKHTMLSZALCL-UHFFFAOYSA-N 243.303 1.126 0 40 BDAB CS[C@H](C)CCNCc1cnn(C)c1C 95975147 ASDOEZOLJCSANB-SECBINFHSA-N 227.377 1.960 0 40 BDAB C[C@H](NCC(N)=O)[C@H](C)c1ccccc1 97048980 MPAUKSZYXUXQRL-UWVGGRQHSA-N 206.289 1.254 0 40 BDAB OC[C@@H](O)COc1ccc(Cl)cc1Cl 2042575 ZIBOAPBPXIPVLG-SSDOTTSWSA-N 237.082 1.725 0 40 BDAB COC(=O)c1cc2c(OC)nccc2[nH]1 21300552 FTKKYZOTROHAOV-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H](N)C[C@H]2C1 142954866 HGCLQZXASSWTRJ-GARJFASQSA-N 240.347 1.981 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)NCc1ccccc1C 15014166 BQZWZXIDTSOOPL-LLVKDONJSA-N 248.326 1.526 0 40 BDAB CCCN(CCC)C(=O)C1CCNCC1 19412461 VZXFWMVMFMTNHR-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB O=C(O)CCNC(=O)/C=C/c1ccc(F)cc1 19488530 OBCBWVUVAKHULA-ZZXKWVIFSA-N 237.230 1.430 0 40 BDAB Cc1c/c(=N\N)c2cccc(Cl)c2[nH]1 19721542 XMEPPZVJIFYELE-UHFFFAOYSA-N 207.664 1.904 0 40 BDAB CN(C)C(=O)c1cccc([C@H]2CCCN2C)n1 205697300 WBKCULCXKRRTJW-GFCCVEGCSA-N 233.315 1.550 0 40 BDAB C[C@H]1O[C@H](C(Cl)(Cl)Cl)NC1=O 1735924 POJOLBZNOBOLAH-VVJJHMBFSA-N 218.467 1.218 0 40 BDAB C[C@@H](Sc1nncs1)C(=O)NC1CC1 7194788 IOFYYHBDWJKNMU-RXMQYKEDSA-N 229.330 1.297 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCC(=O)NCc1ccccc1 32582981 IBOXXOSUAAGEAX-JQWIXIFHSA-N 246.310 1.075 0 40 BDAB COCCOCC(=O)Nc1ccc(F)cc1C 40479863 TVVWCFMEAVVUGA-UHFFFAOYSA-N 241.262 1.736 0 40 BDAB O=C(c1cnco1)N1CCC[C@H](c2ccn[nH]2)C1 72386365 KMEWEMKJCVJDKG-VIFPVBQESA-N 246.270 1.418 0 40 BDAB CCOC(=O)c1cc(O)c2c(C)nc(C)nc2n1 4629524 MXXBGOQAVMPJNC-UHFFFAOYSA-N 247.254 1.524 0 40 BDAB O=C(N[C@@H]1CCCN(CC2CCC2)C1)C1CC1 1006513557 CLGQKAFURUZVPM-CYBMUJFWSA-N 236.359 1.777 0 40 BDAB CCOC(=O)c1cnn(Cc2ccccc2)c1O 104266444 HTICYTSSINYVKD-UHFFFAOYSA-N 246.266 1.814 0 40 BDAB CCc1cc(=O)[nH]c(-c2cccnc2)n1 20283738 XDSQYRYUTKSFFP-UHFFFAOYSA-N 201.229 1.394 0 40 BDAB in-vitro Cc1ccc(NC(=O)C2=NCCN2)c(C)c1 20357008 XAILFYNBAFDKSL-UHFFFAOYSA-N 217.272 1.244 0 40 BDAB CC(=O)Oc1nc2ccccn2c1C(C)=O 65002 QQYPHNSFTLZPJC-UHFFFAOYSA-N 218.212 1.462 0 40 BDAB COc1cccc(CNC[C@H](C)O)c1OC 249562 KQOPFKSHQYCYNR-VIFPVBQESA-N 225.288 1.174 0 40 BDAB CCOC(=O)Cn1nc(C)c(Cl)c1C 2518453 JNHZGVROTINHPC-UHFFFAOYSA-N 216.668 1.716 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)OC(C)(C)C 2539014 JHTVXFPQRSFQHL-VIFPVBQESA-N 214.309 1.557 0 40 BDAB Nc1cccc(NCc2ccncc2)n1 1581665 SVYUCMDBQLLHAP-UHFFFAOYSA-N 200.245 1.671 0 40 BDAB COc1ccc(N2CC=NC2=S)cc1 100029308 AGGMYIPDLMZTPZ-UHFFFAOYSA-N 206.270 1.871 0 40 BDAB CCc1ccc(Nc2cn[nH]c(=O)n2)cc1 11991490 QIUGPJMPCQRQGF-UHFFFAOYSA-N 216.244 1.471 0 40 BDAB C[C@H](NC(=O)/C=C/C(=O)O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102229602 WQGNQWAISCVIII-JPEXKCLGSA-N 237.299 1.568 0 40 BDAB CC(=O)c1cccc(NC(=O)N[C@H](C)CO)c1 41639060 GXUIWHVVKXHSHA-MRVPVSSYSA-N 236.271 1.392 0 40 BDAB CCC1=NN(c2ccc(N)cn2)C(=O)C1 37470397 AOVXJZIKSITLGQ-UHFFFAOYSA-N 204.233 1.167 0 40 BDAB in-vitro OC[C@@H](Cc1ccccc1)N[C@@H]1CCCOC1 70464927 SQQOZGWYUZBXOB-ZIAGYGMSSA-N 235.327 1.359 0 40 BDAB O=C(C[C@@H]1CCCCN1)N1CCCCCC1 20597493 ZFXQMLGDIXYJGT-LBPRGKRZSA-N 224.348 1.921 0 40 BDAB COC(=O)CN(C(=O)[C@@H]1C[C@H]1C)C(C)C 47951434 OALVCPUGWRAPDA-RKDXNWHRSA-N 213.277 1.052 0 40 BDAB Cc1cc(C(=O)n2cccc/c2=N\C(C)C)on1 26492143 SFLHSECTYPBFAN-WYMLVPIESA-N 245.282 1.782 0 40 BDAB C[C@H](NC(=O)[C@@H]1CCCO1)c1ccncc1 27924345 YKWFUZJCCXMQKA-ONGXEEELSA-N 220.272 1.438 0 40 BDAB Cn1ccnc1CCNC(=O)Nc1ccccc1 58160997 RZCIQTWWCHDUGD-UHFFFAOYSA-N 244.298 1.784 0 40 BDAB COc1cccc(C(=O)N2CCO[C@@H](C)C2)c1 36076045 DIOUDTREBRAPBG-JTQLQIEISA-N 235.283 1.556 0 40 BDAB CCc1cc(C(=O)NC2CCCC2)[nH]n1 28836018 NTNUORUNXZLIOU-UHFFFAOYSA-N 207.277 1.645 0 40 BDAB CC(C)CNC(=O)CN1C[C@H](C)C[C@@H](C)C1 48614638 WABPMHBQAVBVRQ-VXGBXAGGSA-N 226.364 1.737 0 40 BDAB Cc1occc1C(=O)N1CC[C@](C)(C(=O)O)C1 62912716 XIQLSCLXPYAECO-LBPRGKRZSA-N 237.255 1.525 0 40 BDAB O=C1C[C@@H](CO)CN1CCc1ccccc1 5023714 UVEBOTMFTLQXDW-GFCCVEGCSA-N 219.284 1.070 0 40 BDAB in-vitro Cn1nnc2c(NCc3ccco3)nccc21 19286113 MMKGMNXDZLSYJH-UHFFFAOYSA-N 229.243 1.568 0 40 BDAB O=C(CN1CCCC1)Nc1c(F)cccc1F 5248647 DRQIFFULXOKZMV-UHFFFAOYSA-N 240.253 1.999 0 40 BDAB COc1ccc(C(=O)NCC2CCNCC2)cc1 19384715 YGURQNWFBYUDBQ-UHFFFAOYSA-N 248.326 1.425 0 40 BDAB CC(C)(O)Cn1ccc(Br)cc1=O 113153659 SOYONLZOCIYKPH-UHFFFAOYSA-N 246.104 1.382 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](/C=C/c2ccccc2)N1 5515248 AVCZCIMDECJOPA-JYLGIWJRSA-N 235.308 1.816 0 40 BDAB NC(=O)CCN(Cc1ccccc1F)C1CC1 16395670 AZLRADMMTGTPHP-UHFFFAOYSA-N 236.290 1.666 0 40 BDAB CC[C@@H]1c2ccsc2CCN1CC(=O)NC 16420426 PLHVJJFHTBJGPU-SNVBAGLBSA-N 238.356 1.803 0 40 BDAB CCc1c(CN)nnn1Cc1cccc(F)c1 62317604 PCYUCVACYHIZPU-UHFFFAOYSA-N 234.278 1.487 0 40 BDAB COc1c2c(c(C=O)c3c1OCO3)CCN(C)C2 21948328 FPWJOJLYHJQBGB-UHFFFAOYSA-N 249.266 1.224 0 40 BDAB Nn1c(S)nnc1CSc1ccccc1 8400889 JWOVDLQIUKYJRL-UHFFFAOYSA-N 238.341 1.573 0 40 BDAB CCOCC(=O)NC[C@H](O)c1ccccc1F 89986644 DOUIFRDVJOLKIE-NSHDSACASA-N 241.262 1.012 0 40 BDAB Cc1nn(C)c(C)c1Cc1nc(N(C)C)no1 84012223 PPXJJPOXDKVBQO-UHFFFAOYSA-N 235.291 1.077 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccsc2)[C@@H]1CN 69726132 KBAZJDVDNLAWNF-GXSJLCMTSA-N 238.356 1.948 0 40 BDAB c1cc(N2CCNCC2)ncc1[C@@H]1CCCCN1 72216294 PBXGSBWLQKLVMC-ZDUSSCGKSA-N 246.358 1.306 0 40 BDAB Cc1cccc2c(NC(C)(CO)CO)ncnc12 97019084 SBTIYBYFMNSGBA-UHFFFAOYSA-N 247.298 1.093 0 40 BDAB NC(=O)[C@H](CNC(=O)N[C@@H]1CCCN2CCCC[C@@H]12)Cc1ccccc1Cl 97324294 SXTACJNJWXKEOU-UHFFFAOYSA-N 392.931 2.300 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1 62622702 UUSQWCBNKSIHEC-NSHDSACASA-N 247.342 1.187 0 40 BDAB C[C@H]1C(=O)NCCN1C(=O)C1CCCCCC1 98009482 UGFCNZHNNHHREF-JTQLQIEISA-N 238.331 1.304 0 40 BDAB CCc1n[nH]c([S@](=O)Cc2cccc(C)c2)n1 86330813 FYCJVHCDZUQRQA-KRWDZBQOSA-N 249.339 1.983 0 40 BDAB Cn1ccnc1-c1[nH]nc2c1CC[C@@H]1CNC[C@@H]21 77010684 BCZLLHJOYYXXRG-PSASIEDQSA-N 243.314 1.059 0 40 BDAB CCOC(=O)c1ccc(Cn2cnnc2)cc1 70461760 KGJSNZGEHUAEAF-UHFFFAOYSA-N 231.255 1.503 0 40 BDAB CN1C(=O)S/C(=C/c2ccc[nH]2)C1=O 409318478 WSBWZLRRIJFUHT-FNORWQNLSA-N 208.242 1.681 0 40 BDAB COc1ccc([C@@H](O)CC(=O)O)cc1OC 32106275 BGTJRHOBUSFVCL-QMMMGPOBSA-N 226.228 1.212 0 40 BDAB CCCN(C(=O)CC(F)(F)F)[C@H]1CCNC1 37469942 HILRUCAAAZALEO-QMMMGPOBSA-N 238.253 1.539 0 40 BDAB FC(F)COCc1ccn(CC(F)F)n1 408716471 NLUVIJUXAIDECF-UHFFFAOYSA-N 226.173 1.930 0 40 BDAB CCn1ncc(OC)c(Br)c1=O 38953554 TUUYTVLZWGFSDO-UHFFFAOYSA-N 233.065 1.034 0 40 BDAB COc1ccc(CNCCN2CCCC2)cc1 20126722 BFMSGDKOPLEOOB-UHFFFAOYSA-N 234.343 1.881 0 40 BDAB CCCC(=O)N(CCN)Cc1ccccc1 20183590 NHEOGLINPUEVLO-UHFFFAOYSA-N 220.316 1.774 0 40 BDAB CC(=O)[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 72208841 WTWMYYGYMJIJKV-RKDXNWHRSA-N 231.267 1.923 0 40 BDAB Cc1cc(N)c(N2CCN(C)CC2)c(Cl)c1 45886076 CRDSPUBAMQVRKV-UHFFFAOYSA-N 239.750 1.982 0 40 BDAB COc1ccc(NC(=O)c2ncccc2N)cc1 132269773 PUCKKHJCINGYMM-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CN1C[C@@H](CO)[C@H](c2ccccc2Cl)C1 217672641 DDZZQUCYKMUZND-GXSJLCMTSA-N 225.719 1.978 0 40 BDAB CCOc1c(F)cc(C(N)=O)cc1Cl 38529978 MMNZBZDGLUAFRP-UHFFFAOYSA-N 217.627 1.977 0 40 BDAB COc1c(C(N)=O)ccc2ccccc12 39331389 JXRZSUVBWRJJEZ-UHFFFAOYSA-N 201.225 1.947 0 40 BDAB COCCC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C 73277116 KEGNYIXZOZNAJR-JOYOIKCWSA-N 229.320 1.343 0 40 BDAB NC(=O)Nc1ccc(C(=O)OCC2CC2)cc1 48868024 SKURJVGWLOHCAZ-UHFFFAOYSA-N 234.255 1.744 0 40 BDAB CCNC(=O)N1CCN[C@@H](c2ccccc2)C1 73633244 ZCVOKNKWDWOFAS-GFCCVEGCSA-N 233.315 1.362 0 40 BDAB Clc1cc(OCC[C@@H]2CCCNC2)ncn1 42774091 XUOWYHHGTYNKTB-VIFPVBQESA-N 241.722 1.899 0 40 BDAB O=C1Nc2ccccc2[C@H]1C(=O)C(F)(F)F 196059486 GKARMTUAXOSMPQ-ZETCQYMHSA-N 229.157 1.854 0 40 BDAB CCn1cnnc1CNC(=O)c1cccc(C)c1 40108387 WMMZDDGQVAXFOO-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB COc1ccc(C(C)=O)c(CC(=O)O)c1 139731428 HJUWVRIVPHMGBY-UHFFFAOYSA-N 208.213 1.525 0 40 BDAB CC(=O)Nc1cccnc1N1CCCC1 47225535 YHQSHKBCCVALEK-UHFFFAOYSA-N 205.261 1.640 0 40 BDAB CC(C)CCNC(=O)N1CCO[C@H](C)C1 40671200 IMEANASPBHBECX-SNVBAGLBSA-N 214.309 1.463 0 40 BDAB CC(C)CNC(=O)N1C[C@@H]2CCCN[C@@H]2C1 96054172 RPXOGKWGEUUZLN-WDEREUQCSA-N 225.336 1.036 0 40 BDAB Cc1nc(CN2CCC3(CNC3)C2)cs1 96202777 JJZXWJOIBMMNQA-UHFFFAOYSA-N 223.345 1.247 0 40 BDAB NC[C@H](O)COCc1ccc(F)c(Cl)c1 95096240 AHWXKFOZEIGQLX-QMMMGPOBSA-N 233.670 1.315 0 40 BDAB N[C@@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1 96510435 RAIBDTZTWBNGRW-HUUCEWRRSA-N 246.354 1.769 0 40 BDAB COc1cccc(Cn2ccnc2C(=O)O)c1 98214039 VLSJTEKDAFDRSE-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB COc1ccc(-c2ccnn2CCN)cc1OC 96527693 GNSLTEVFKCTIOJ-UHFFFAOYSA-N 247.298 1.526 0 40 BDAB O=C(O)C1CCC(N2CCSCC2)CC1 96531497 WYAHKWSXLUIZTI-UHFFFAOYSA-N 229.345 1.679 0 40 BDAB COC(=O)c1ccc(CNc2nnc(C)o2)cc1 97379321 CBFZLMSSUILOTQ-UHFFFAOYSA-N 247.254 1.777 0 40 BDAB Cc1ccc2[nH]c(CC(N)=O)c(C)c2c1 96029624 NQRGUDRQHSTLQJ-UHFFFAOYSA-N 202.257 1.813 0 40 BDAB CS(=O)(=O)[C@H]1C[C@@H]1c1cccc(N)c1 96510131 MHCWBJKOHUIEQX-ZJUUUORDSA-N 211.286 1.169 0 40 BDAB NC1(c2ccc(Br)nc2)CC1 95642367 YNTSQURMXCZMJA-UHFFFAOYSA-N 213.078 1.792 0 40 BDAB NC1(c2ccc(Cl)cc2)CCNCC1 98213732 DHUSTCBNCLAOJB-UHFFFAOYSA-N 210.708 1.877 0 40 BDAB Cc1cn(CC(=O)O)nc1C(F)(F)F 238856046 URYBQPIPDBWRIK-UHFFFAOYSA-N 208.139 1.295 0 40 BDAB in-vitro O=C1NCCC[C@H]1NC1CCCCCC1 50393946 QPWMRQQWQBXGMB-LLVKDONJSA-N 210.321 1.577 0 40 BDAB Cc1cc(F)cc(-n2ncc(C#N)c2N)c1 385415763 BCKFVDHKRSJYMB-UHFFFAOYSA-N 216.219 1.774 0 40 BDAB CCN(CC(N)=O)[C@@H](C)c1ccc(F)cc1 53087781 DLQXTWRSBHLYHM-VIFPVBQESA-N 224.279 1.694 0 40 BDAB FC(F)(F)c1coc(Cn2cncn2)c1 871732528 GKYOFZLINBXSCJ-UHFFFAOYSA-N 217.150 1.938 0 40 BDAB O=C(NC[C@@H](O)C1CCCCC1)c1ccco1 69497021 FGVWWXQHDJGEJB-LLVKDONJSA-N 237.299 1.951 0 40 BDAB N=C(N)c1ccc(Br)c(F)c1 71605740 UIRFKNNTWPOYEZ-UHFFFAOYSA-N 217.041 1.872 0 40 BDAB in-vitro CS(=O)(=O)c1ccc(F)c(C=O)c1 75914825 WMFJFNHSUPCFJK-UHFFFAOYSA-N 202.206 1.042 0 40 BDAB CC1(C(N)=O)CCN(Cc2ccccc2)CC1 95635110 VBDLZQRHYJWVOO-UHFFFAOYSA-N 232.327 1.774 0 40 BDAB in-vitro C[C@@](O)(C1CCC(N)CC1)C(F)(F)F 199871267 WTRGFQLEOUCWSE-KAVNDROISA-N 211.227 1.817 0 40 BDAB OCCO[C@H]1CCCN(c2ncccc2F)C1 84486867 HXSGFSVGPGXHTN-JTQLQIEISA-N 240.278 1.198 0 40 BDAB c1cn(-c2cncc(-n3ccnc3)c2)cn1 584660825 FBPFYCGCNHLTGV-UHFFFAOYSA-N 211.228 1.453 0 40 BDAB O=C(NCCCN1CCCCC1)c1cccnc1 3654374 FAXQQQWOLVINSQ-UHFFFAOYSA-N 247.342 1.687 0 40 BDAB CC(=O)Oc1ccccc1OC(=S)N(C)C 5064816 LQHXRABUYXATAZ-UHFFFAOYSA-N 239.296 1.837 0 40 BDAB Cc1ccccc1/C=C1\NC(=O)NC1=O 12408864 JVIQAUUOTMODKJ-TWGQIWQCSA-N 202.213 1.175 0 40 BDAB O=C(NCc1ccccc1)C1C[C@@H]2O[C@@H]2C1 12410563 DQKUKLSVKDKGQN-YOGCLGLASA-N 217.268 1.480 0 40 BDAB O=C(Cn1ccccc1=O)Nc1cccc(F)c1 12980542 IJZMJGDRIQMPTQ-UHFFFAOYSA-N 246.241 1.626 0 40 BDAB Cc1nnc(COc2cccc(C=O)c2)o1 15418563 DNDMDCCWBIHSAU-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB CC(=O)Nn1c(N)nc2cc(C)ccc21 17105643 FQUADCZVORYXSE-UHFFFAOYSA-N 204.233 1.017 0 40 BDAB CC(C)NC(=O)[C@H]1CNc2ccccc2O1 19511766 JNYQIYYYLRPHSR-LLVKDONJSA-N 220.272 1.384 0 40 BDAB Cc1cc(C(F)(F)F)nc([C@H]2CCNC2)n1 19686562 MUGOWBUUYKMJRG-ZETCQYMHSA-N 231.221 1.881 0 40 BDAB CCOCCCNCc1cnn(C(C)C)c1 163968171 FNXSNCFZSSWOTK-UHFFFAOYSA-N 225.336 1.980 0 40 BDAB Cc1ccc(C2=NCCCCN2)c(O)c1 5542537 FRDSESGOEOFOAL-UHFFFAOYSA-N 204.273 1.831 0 40 BDAB CC(C)[C@@H](NCc1cccnc1)C(=O)O 21952374 IAJYKFWSMDDAEH-SNVBAGLBSA-N 208.261 1.280 0 40 BDAB in-vitro O=C(CSCCO)NCc1ccccc1 35102156 RGBJPCGWLUTVTE-UHFFFAOYSA-N 225.313 1.028 0 40 BDAB Cc1occc1C(=O)NCC(F)(F)F 36391940 BHAJFVVJWWSIPT-UHFFFAOYSA-N 207.151 1.880 0 40 BDAB CCOC(=O)C1CCN(C(=O)Cl)CC1 39119356 ZFNGCGUGJVDSQJ-UHFFFAOYSA-N 219.668 1.620 0 40 BDAB O=c1[nH]ccn(Cc2cccc(Cl)c2)c1=O 1775968201 QXBHPLMYLWRKOS-UHFFFAOYSA-N 236.658 1.238 0 40 BDAB O=C(N[C@H](C(=O)O)C1CCCCC1)C1CC1 38036084 FLDMSZOFMPYGOT-JTQLQIEISA-N 225.288 1.546 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2CC[C@@H]1C2 100127969 IFAMSTPTNRJBRG-HLTSFMKQSA-N 241.287 1.859 0 40 BDAB C[C@H]1Cc2scc[n+]2-c2ccccc2N1C=O 112676 KSLKVNOVBQWOTM-JTQLQIEISA-N 245.327 1.932 0 40 BDAB O=C1Nc2c(ccc(Cl)c2Cl)[C@@H]1O 100622246 AUJFLDIJFALDMP-ZETCQYMHSA-N 218.039 1.979 0 40 BDAB Cc1csc(CCNC(=O)C(C)C)n1 31848988 CGAOFDRELOSHKA-UHFFFAOYSA-N 212.318 1.766 0 40 BDAB CN(C)c1ccc(-n2nnnc2S)cc1 98764 IURONGQHOPTYGU-UHFFFAOYSA-N 221.289 1.017 0 40 BDAB CSCC(=O)N1CCC[C@@H](n2ccnc2)C1 69699300 NHGVAVLAYXYDPU-SNVBAGLBSA-N 239.344 1.410 0 40 BDAB Cc1nn(CCCN)c(Cl)c1Cl 2537653 RDYDICZAJAHVMY-UHFFFAOYSA-N 208.092 1.847 0 40 BDAB c1cnc(-c2noc([C@H]3CCCCN3)n2)nc1 36814781 CWBQBSJQFNMMIS-MRVPVSSYSA-N 231.259 1.341 0 40 BDAB in-vitro CC(=O)OC[C@@H]1CO[C@H](c2ccc(C)cc2)O1 1628398 PZEYTGJSIIPDRZ-OLZOCXBDSA-N 236.267 1.972 0 40 BDAB O=C(O)[C@H](O)Cc1ccc2ccccc2n1 1722720 QPOFVEGOCUCXGY-LLVKDONJSA-N 217.224 1.223 0 40 BDAB CNc1ncnc2c1cnn2[C@@H]1CCCCO1 2045054 XGECSNNACZFIHK-VIFPVBQESA-N 233.275 1.567 0 40 BDAB Nc1cccc(OCCn2ccnc2)c1 32625225 MSHCBMNAPXVHPU-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB in-vitro C[C@H](Cc1ccccc1)N1CC(=N)ON1 8243852 VPBGAOSIIWRFIU-SECBINFHSA-N 205.261 1.347 0 40 BDAB CC(C)NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 8268585 NMMCXSLNSWNIHD-VHSXEESVSA-N 226.320 1.206 0 40 BDAB Cc1ccoc1C(=O)N1CCC[C@@H](C(=O)O)C1 22147639 YDSGOKHYXNCMSB-SECBINFHSA-N 237.255 1.525 0 40 BDAB O=C(O)[C@H]1Cc2[nH]nc(C(F)(F)F)c2C1 82365999 CXOMAYFHMXUFLD-GSVOUGTGSA-N 220.150 1.228 0 40 BDAB CC(C)NC(=O)CN(C1CC1)[C@@H](C)C1CC1 42123271 WJJTZRISDSICRT-JTQLQIEISA-N 224.348 1.774 0 40 BDAB CN(C)CCNc1ccc(Br)cn1 22148181 YZNKVSIFLBFINU-UHFFFAOYSA-N 244.136 1.818 0 40 BDAB in-vitro N[C@H]1CCCN(Cc2ccc(F)cc2F)C1=O 70495445 OSFXPKWPVPCQSZ-NSHDSACASA-N 240.253 1.415 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1[C@@H]2N 100133121 KBFKGKCNVPZMHL-DJLDLDEBSA-N 212.293 1.343 0 40 BDAB CNC(=O)CNC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 25268035 YPSKBGCBIYNBOW-KOLCDFICSA-N 238.331 1.087 0 40 BDAB O=c1[nH]c(S)nc2c1cnn2-c1ccccc1 3379406 GQGJEOSQNGTTOM-UHFFFAOYSA-N 244.279 1.398 0 40 BDAB O=C(O)COc1cccc(-c2ccn[nH]2)c1 62710029 YVBKNRIVEUWTEA-UHFFFAOYSA-N 218.212 1.540 0 40 BDAB CCOc1ccc(NC(=O)c2c[nH]nn2)cc1 108285216 NHXVOZZUKPVQLX-UHFFFAOYSA-N 232.243 1.456 0 40 BDAB COc1cccc2c(=O)ccn(CCC(=O)O)c12 62718807 NLRAYGUYACUHLG-UHFFFAOYSA-N 247.250 1.485 0 40 BDAB COCCNC(=O)c1cc(Cl)ccn1 27337351 ZFKFJPJWUJCZOM-UHFFFAOYSA-N 214.652 1.111 0 40 BDAB CC(C)NC(=O)COc1cccc2c1CCC2=O 10197920 JAEHMYLJZJRVOY-UHFFFAOYSA-N 247.294 1.719 0 40 BDAB CCN(CC)C(=O)c1cnc2ccccn2c1=O 58327821 CQKQYJXYVICBGR-UHFFFAOYSA-N 245.282 1.177 0 40 BDAB Clc1ccc(Oc2ccc3nnnn3n2)cc1 12891830 CMLJOHIRQLYKFN-UHFFFAOYSA-N 247.645 1.965 0 40 BDAB CNC(=O)CSc1nc2cc(C)ccc2[nH]1 12971005 OYQUTKZPALWBAD-UHFFFAOYSA-N 235.312 1.709 0 40 BDAB CSc1ccc(C[C@@H](N)C(=O)O)cc1 3679854 CYPJHFKIGWANKM-SECBINFHSA-N 211.286 1.363 0 40 BDAB in-vitro COCc1nc2ccccc2n1CCN 38478279 PWFHDFRIDOCDED-UHFFFAOYSA-N 205.261 1.141 0 40 BDAB COC1CCN(C(=O)NC2CCCC2)CC1 69416970 JDQVQMBSNIAZGE-UHFFFAOYSA-N 226.320 1.749 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1CN2 4290299 SFFOUMARWDXTDD-RYUDHWBXSA-N 232.283 1.369 0 40 BDAB COc1cccc([C@@H]2C[C@]2(CN)CO)c1 62713382 FUPQJSRJAKHGSY-RYUDHWBXSA-N 207.273 1.120 0 40 BDAB Cc1cccc2c(C(=O)O)cc(=O)[nH]c12 5446430 BXJOSYYURXIQTJ-UHFFFAOYSA-N 203.197 1.535 0 40 BDAB in-vitro CCOc1ccccc1C(=O)N[C@@H]1CCCNC1 19405934 UWECKRSFJSZBOQ-LLVKDONJSA-N 248.326 1.567 0 40 BDAB NC1=C(c2ccccc2)C(=O)CN1C1CC1 15517406 RBNSTSYDIHLZGY-UHFFFAOYSA-N 214.268 1.361 0 40 BDAB Cc1ccc(CC(=O)NC2(C(=O)O)CCC2)cc1 96476285 UFAHXMBRLHMYRH-UHFFFAOYSA-N 247.294 1.661 0 40 BDAB Cc1cc(O)nc2ccc(C(=O)O)cc12 9880206 MGAJBJJJURFLMB-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB CN(CCN1CCOCC1)[C@H]1C=CCCC1 71904892 VOHRUOHQSRRFLT-ZDUSSCGKSA-N 224.348 1.359 0 40 BDAB CCN(C)C(=O)CCc1ccccc1C(=O)O 97039163 ZLQPUKZHASXWIF-UHFFFAOYSA-N 235.283 1.796 0 40 BDAB C[C@@H]1CCCC[C@@H]1CN1CC[C@H](C(N)=O)C1 97108398 WVNLXVGHATYAGL-UTUOFQBUSA-N 224.348 1.620 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)NCCCO)C1(C)C 97176340 MXCVETNJCIBALM-MNOVXSKESA-N 225.332 1.723 0 40 BDAB CC[C@H](C)NC(=O)COc1cccc(N)c1 21958555 TVHHDZDZWMJULZ-VIFPVBQESA-N 222.288 1.562 0 40 BDAB C1=CC[C@H]2CN(c3nccn4cnnc34)C[C@@H]2C1 95404365 URLBVWGUXDYZEN-QWRGUYRKSA-N 241.298 1.527 0 40 BDAB COC(=O)CCC(=O)c1ccc2c(c1)CC(=O)N2 74419062 KDWBTVHQCWXRLE-UHFFFAOYSA-N 247.250 1.317 0 40 BDAB CC[C@H]1CCCN(C(=O)c2ccc(C)[nH]c2=O)C1 75121148 QXKRLCHMWZWERS-NSHDSACASA-N 248.326 1.946 0 40 BDAB O=C(O)c1snnc1-c1ccncc1 20444840 HLHZNSJLLWTSEO-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB N[C@@H]1CCCN(Cc2cccc(F)c2)C1 38539621 IWWLKPPORQFPPZ-GFCCVEGCSA-N 208.280 1.749 0 40 BDAB COCCC(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C 73277112 KEGNYIXZOZNAJR-BXKDBHETSA-N 229.320 1.343 0 40 BDAB O=C(C1CCC1)N1CC(c2ccncn2)C1 72187656 SKRLCCURFSHZQV-UHFFFAOYSA-N 217.272 1.203 0 40 BDAB COCCN1C[C@H](C)C(=O)Nc2ccccc21 72488258 AGQGGTVZLCQTDL-JTQLQIEISA-N 234.299 1.728 0 40 BDAB Cc1ccc(NC(=O)N2CC[C@H]3CNC[C@H]32)cc1 36263468 GWYMPFNYXKXZND-WCQYABFASA-N 245.326 1.821 0 40 BDAB Cc1nc2c(NCc3ccco3)ncnc2[nH]1 72240945 DLHQAEFTUIJRGV-UHFFFAOYSA-N 229.243 1.866 0 40 BDAB N[C@@]1(CC(=O)O)CCc2ccccc2C1 82762582 VYHZLDDPBCFTJV-LBPRGKRZSA-N 205.257 1.348 0 40 BDAB O=C(O)c1nccc(Cl)c1C(=O)O 47818720 ASZRIBNKXOGEDF-UHFFFAOYSA-N 201.565 1.131 0 40 BDAB CCOC(=O)N1CCC[C@H]1CC(=O)O 42161382 RGLOHACYRPCUOW-ZETCQYMHSA-N 201.222 1.082 0 40 BDAB C[C@@H]1[C@H](N)C(=O)N1c1cccc(Cl)c1 225776474 JJYBUGWEEYVSCD-MUWHJKNJSA-N 210.664 1.402 0 40 BDAB Cc1c(CC(=O)O)cc(F)c(N)c1Cl 228907199 DYJVISDZEXEABA-UHFFFAOYSA-N 217.627 1.997 0 40 BDAB NC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225761735 VPKPDQBQCZBISA-MAUMQABQSA-N 223.238 1.939 0 40 BDAB COc1ccc(-c2cnn(C)c2N)cc1 42413642 RHTRDHBYZRBYAG-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB C[C@@H]1CCCCN1c1ncnc2[nH]ncc12 41121187 ZWBYXLINPWVPKM-MRVPVSSYSA-N 217.276 1.732 0 40 BDAB C[C@H]1CN(C(=O)C2=CCCCO2)[C@@H](C)CO1 89930145 RFECJBWVJDAZTE-UWVGGRQHSA-N 225.288 1.317 0 40 BDAB O=C(O)c1cnccc1NC[C@H]1CCCO1 88109681 NNZADXXRGKHENA-MRVPVSSYSA-N 222.244 1.371 0 40 BDAB C1CCC([C@@H]2C[C@@H]2NC2=NCCCN2)CC1 195530945 XVIACNPTRXUMFI-RYUDHWBXSA-N 221.348 1.894 0 40 BDAB OC1(c2c(F)cncc2Br)COC1 98175275 MPDRPRLGTZCSGZ-UHFFFAOYSA-N 248.051 1.201 0 40 BDAB COc1cccc([C@H](N)c2nc(C)n[nH]2)c1 95533501 RVHOETUNJQAVKN-JTQLQIEISA-N 218.260 1.170 0 40 BDAB CCO[C@@H]1C[C@@H]1C(=O)NCc1scnc1C 332000160 ZUCVEZYTWWRTDX-DTWKUNHWSA-N 240.328 1.493 0 40 BDAB O=C1NC[C@@H](CSc2cccs2)O1 98010319 KZTWLIXIRNFRRH-LURJTMIESA-N 215.299 1.949 0 40 BDAB COCCCCN1CCCN(C(=O)OC)CC1 96410318 JIFMETAGXQULSO-UHFFFAOYSA-N 244.335 1.187 0 40 BDAB COc1ccc(CN2CC[C@H](N)C2)c(C)c1 96523503 MQRZHAYDVVECHM-LBPRGKRZSA-N 220.316 1.537 0 40 BDAB C[C@@H]1CC[C@H](C(N)=O)CN1c1ncccc1F 97104558 OTZNMLSNEGNWIE-BDAKNGLRSA-N 237.278 1.311 0 40 BDAB CCCC(=O)[C@@H](N)Cc1ccc(O)cc1 95935054 QLYGSXCKYAWWGJ-NSHDSACASA-N 207.273 1.631 0 40 BDAB CC(C)c1ccc(CN)c(N2CCC(O)CC2)n1 242688367 VONXAWSBDRWZIX-UHFFFAOYSA-N 249.358 1.625 0 40 BDAB COc1nn(C)cc1NCc1cc(C)nn1C 256052791 ORQCGKXSKGLWGJ-UHFFFAOYSA-N 235.291 1.083 0 40 BDAB CC(=O)N1CCC(C)(c2nc(C)no2)CC1 257245888 IRNAAMALXDNXJB-UHFFFAOYSA-N 223.276 1.278 0 40 BDAB O=Cc1ccncc1OCC(F)(F)F 299890048 STXTVRUALJJLEZ-UHFFFAOYSA-N 205.135 1.835 0 40 BDAB COC(=O)C1CCN(CC(F)F)CC1 50048052 ZVJVACVGNKVVEW-UHFFFAOYSA-N 207.220 1.137 0 40 BDAB Oc1ncc(Br)c2nsnc12 261508917 YHQKFAWQSQRXDM-UHFFFAOYSA-N 232.062 1.554 0 40 BDAB COc1cncnc1NC(=O)N[C@H]1CC1(C)C 297433590 NNSMCDJUNAQPHE-QMMMGPOBSA-N 236.275 1.405 0 40 BDAB CCOC(=O)Cc1ccc(Cl)nc1F 396156353 WWJDENRLOXTILC-UHFFFAOYSA-N 217.627 1.980 0 40 BDAB c1nc(CN2CCC(=C3CC3)CC2)no1 575606140 CTQLJNZZBMFTNC-UHFFFAOYSA-N 205.261 1.756 0 40 BDAB c1cc2c(cc1C1CCNCC1)CCNC2 669369588 BLYZKEFWCYBBHC-UHFFFAOYSA-N 216.328 1.799 0 40 BDAB c1cc(-c2ccc3c(c2)OCCO3)n[nH]1 42415013 XHOGCWCGAZOILN-UHFFFAOYSA-N 202.213 1.848 0 40 BDAB COc1cccc([C@H](C)N[C@@H](C)C(=O)O)c1 49353627 LSUOBAXKFNQWLJ-IUCAKERBSA-N 223.272 1.819 0 40 BDAB CC(C)(C)c1nnc(SCCC(N)=O)o1 69844577 BOOKYAMYWDYNSW-UHFFFAOYSA-N 229.305 1.335 0 40 BDAB CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@H]21 100015560 HIVYPZWBGZBBND-LLXSTJKQSA-N 230.263 1.290 0 40 BDAB C[C@H]1OCC[C@H]1NC(=O)CCc1ccc(O)cc1 195563079 JZFZTFZQSDORIL-ZWNOBZJWSA-N 249.310 1.618 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@](C)(CO)C1 306913582 PKRXUYDZTBMGSS-NSHDSACASA-N 231.292 1.005 0 40 BDAB CO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 141107823 KJHHOIMTQSCHFE-HTQZYQBOSA-N 245.275 1.095 0 40 BDAB CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CN 142748766 WXQMQAMXMZTBAB-NXEZZACHSA-N 244.335 1.217 0 40 BDAB CCNC(=O)c1ccccc1[S@](C)=O 5618782 PWBWOJDNAURSGN-CQSZACIVSA-N 211.286 1.174 0 40 BDAB COC(=O)[C@H]1CC(=O)c2cc(F)ccc2O1 11692390 WEEDYQYJCQNIPJ-SNVBAGLBSA-N 224.187 1.333 0 40 BDAB in-vitro NNc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13569406 LNQXTBWRQCSHMM-UHFFFAOYSA-N 236.300 1.149 0 40 BDAB Cc1csc(NC(=O)CSCCO)n1 35114694 VLJCKCPNMNJZOA-UHFFFAOYSA-N 232.330 1.116 0 40 BDAB CCn1cc(CNC(=O)c2ccc(F)cc2)cn1 28230336 AHNDCYQTHZOYFV-UHFFFAOYSA-N 247.273 1.972 0 40 BDAB NC(=O)[C@H]1CCCN1CCOc1ccccc1 66560496 AYOOKSCWLOWOAA-GFCCVEGCSA-N 234.299 1.015 0 40 BDAB Cn1c(S)nc2cc(F)ccc2c1=O 101050004 KHJQMIZAPDORBZ-UHFFFAOYSA-N 210.233 1.361 0 40 BDAB Cc1ccnc(O[C@H]2Cc3ccccc3[C@H]2N)n1 585651405 LRMGFZCRYIHJCJ-QWHCGFSZSA-N 241.294 1.789 0 40 BDAB CN1[C@H](c2ccccc2)[C@@H](CN)C[C@]1(C)CO 101006171 KPPJHGVBDBRRCV-MGPQQGTHSA-N 234.343 1.389 0 40 BDAB CN(CC(=O)N1CCCC1)Cc1ccccc1 46082507 SFDCPXNKYRSCFJ-UHFFFAOYSA-N 232.327 1.741 0 40 BDAB CCN1C(=O)[C@@H](NC(C)=O)c2cc(C)ccc21 210596 UARZAJIDVGDPNY-LBPRGKRZSA-N 232.283 1.539 0 40 BDAB CCOC(=O)c1cnc(SC)nc1N1CC1 1682250 FMHMMULFZFPGMW-UHFFFAOYSA-N 239.300 1.195 0 40 BDAB O=c1ncn(Cc2ccccc2)c2nc[nH]c12 1696258 CSUJRAOXOXPOHI-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB CC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)C 1712656 ZVBXFUQCILFFPH-UHFFFAOYSA-N 244.287 1.947 0 40 BDAB C[C@H](SCS[C@@H](C)C(=O)O)C(=O)O 3132548 MWRZTYMWLMGRRT-WHFBIAKZSA-N 224.303 1.357 0 40 BDAB FCCCSc1ncnc2nc[nH]c12 4877281 UNDWHTBWAJVLHZ-UHFFFAOYSA-N 212.253 1.805 0 40 BDAB CC(=O)O[C@H]1CC[C@H]2CC(=O)CC[C@]2(C)[C@@H]1O 4974871 POOOOEFXBLQINJ-SYEHKZFSSA-N 240.299 1.448 0 40 BDAB CON(C)C(=O)c1cc(-c2ccco2)[nH]n1 32779850 WXPVKKRSKMBFGW-UHFFFAOYSA-N 221.216 1.303 0 40 BDAB COC(=O)C1=NN(c2ccccc2)C(=O)CC1 32910816 VNSCPEBCPIXFRV-UHFFFAOYSA-N 232.239 1.342 0 40 BDAB CNC(=O)NCc1ccc(OCCOC)cc1 32923873 XMXFBEGBISXNOR-UHFFFAOYSA-N 238.287 1.141 0 40 BDAB CC1(C)O[C@]2(C)CC[C@@H]1[C@@H](O)[C@H]2N1CCCC1 104222277 QKGZDMXHXCXTMP-HKUMRIAESA-N 239.359 1.789 0 40 BDAB NCC[C@H]1C(=O)Nc2cc(Cl)ccc21 105381355 FJXQSTZTBHYJPM-MRVPVSSYSA-N 210.664 1.725 0 40 BDAB CCN1CN(C2CCCCC2)CNC1=S 20171048 NMOBWQTVPAUEOX-UHFFFAOYSA-N 227.377 1.746 0 40 BDAB Cc1n[nH]c(=O)nc1Nc1cccc(F)c1 1810517 VMZKRNPRBARCRB-UHFFFAOYSA-N 220.207 1.356 0 40 BDAB C[C@@H](C(=O)N(C)C)c1ccc2c(c1)OCCO2 68724732 BBRAKKBHWJTJCO-SECBINFHSA-N 235.283 1.650 0 40 BDAB COC(=O)CCn1ccc(=O)c2ccc(F)cc21 64874578 PQLICBQHQCTYJK-UHFFFAOYSA-N 249.241 1.704 0 40 BDAB COC(=O)c1ccc(CNC(=O)NC2CC2)cc1 27333495 UKKBCEOXOJWWQD-UHFFFAOYSA-N 248.282 1.435 0 40 BDAB C[C@@H](C(=O)OC(C)(C)C)n1cc(C(=O)O)cn1 408717123 VYOYEOPTJNZIRF-ZETCQYMHSA-N 240.259 1.484 0 40 BDAB C[C@@H](NC(=O)Cn1cccn1)c1cccs1 44890673 BUBWGKJNFDCLPO-SECBINFHSA-N 235.312 1.822 0 40 BDAB CCOC(=O)c1ncnc(Cl)c1Cl 91297621 RJPGVCWUVPVWGX-UHFFFAOYSA-N 221.043 1.960 0 40 BDAB in-vitro CCOC(=O)c1noc(C(F)(F)F)n1 64034221 WNEPHDBPGSJKEN-UHFFFAOYSA-N 210.111 1.265 0 40 BDAB in-vitro C[C@H](NC(=O)NCc1ccccc1F)C(=O)O 5164701 WLIAEBFNZNMCBO-ZETCQYMHSA-N 240.234 1.098 0 40 BDAB Cc1cccc(CN(C(=O)CN)C(C)C)c1 32013717 PPSBAFNEPNTYSG-UHFFFAOYSA-N 220.316 1.691 0 40 BDAB Cc1ccc(CN[C@H]2CCc3ncnn3C2)s1 69488899 VYAGPDRZUQGJHX-JTQLQIEISA-N 248.355 1.753 0 40 BDAB CCOCC(=O)Nc1ccc(F)cc1F 6656188 REHBABXSHGFMSM-UHFFFAOYSA-N 215.199 1.940 0 40 BDAB O=C(Cc1ccc2c(c1)OCO2)N1CCCCC1 8736376 HZRWRJFMVFCNLA-UHFFFAOYSA-N 247.294 1.970 0 40 BDAB CN1CCNC[C@@H]1c1cc(F)cc(F)c1 83346912 XLDKIWJPXIDOGJ-LLVKDONJSA-N 212.243 1.541 0 40 BDAB COC(=O)c1c(Cl)cnn1CC(C)C 408715711 CRZFNBPIDVWZKW-UHFFFAOYSA-N 216.668 1.979 0 40 BDAB CCOC(=O)c1cc(C(F)(F)F)n(C)n1 72209483 KKZBEVWDQREDBA-UHFFFAOYSA-N 222.166 1.616 0 40 BDAB O=C(N[C@H]1CC[C@@H](C(=O)O)C1)C1CC=CC1 85006421 QPYODLXMFBKTMB-ZJUUUORDSA-N 223.272 1.322 0 40 BDAB NC(=O)C1(N[C@@H]2C=CCCC2)CCCCC1 88545091 PLHTVEBGCBGSPI-LLVKDONJSA-N 222.332 1.873 0 40 BDAB Cn1nc(C2CCC2)cc1NC(=O)C1(N)CC1 95971686 APTRVQGNUMBPBJ-UHFFFAOYSA-N 234.303 1.117 0 40 BDAB NCc1ccc(-c2nn3cnnc3s2)cc1 9948944 ROAWKLBCMIFWDC-UHFFFAOYSA-N 231.284 1.312 0 40 BDAB Cn1c(CNC(=O)C2CCC2)nc2ccccc21 9915597 DWOBWEIOGKFTJZ-UHFFFAOYSA-N 243.310 1.990 0 40 BDAB CCOc1ccc(CC(=O)O)c(OC)c1 24863685 XDJDUYSIRNYPPE-UHFFFAOYSA-N 210.229 1.721 0 40 BDAB C[C@H](c1ccccc1)N1CCN(CC(=O)O)CC1 20417539 JPDVULUSYSFZAW-GFCCVEGCSA-N 248.326 1.450 0 40 BDAB CCc1ccccc1NC(=O)c1cc(N)nn1C 408715737 CZLLBQQEADEEHA-UHFFFAOYSA-N 244.298 1.817 0 40 BDAB CN[C@H](C(N)=O)c1cc(Cl)cc(Cl)c1 37869826 DNXDJOWGZCKITP-QMMMGPOBSA-N 233.098 1.739 0 40 BDAB C[C@H](N)CCN1CCN(Cc2ccccc2)CC1 37608816 HDAJSXZPZQWEHC-AWEZNQCLSA-N 247.386 1.542 0 40 BDAB CNC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 217526428 JAHOELAZMQBMSO-CHWSQXEVSA-N 232.327 1.658 0 40 BDAB C[C@@H](N)c1cc2c([nH]c1=O)CCCCC2 72226563 GSOKJNGNGZTRTF-MRVPVSSYSA-N 206.289 1.664 0 40 BDAB CNc1cccc([C@H]2CCCN(C(C)=O)C2)n1 72381441 UKOKTFNQCOEQDO-NSHDSACASA-N 233.315 1.849 0 40 BDAB COC(=O)c1cccc(CN2CCN[C@@H](C)C2)c1 39952499 VNLCTQUZDSXQHN-NSHDSACASA-N 248.326 1.267 0 40 BDAB CCOc1c(F)cc(F)cc1S(N)(=O)=O 70054842 KMMOLKFVJPAFNZ-UHFFFAOYSA-N 237.227 1.011 0 40 BDAB COc1cnc(Cl)nc1NC(C)C 79438354 DDOULQIMWZHHDI-UHFFFAOYSA-N 201.657 1.959 0 40 BDAB O=C(O)C(=O)N1CCc2[nH]c3ccccc3c2C1 31775789 OFKIOTGJRRETMO-UHFFFAOYSA-N 244.250 1.137 0 40 BDAB biogenic CC1(C)[C@@H]2CC[C@@]1(C(=O)O)C(=O)CC2=O 217628878 JXGUXCHDZYLMNS-KBUNVGBDSA-N 210.229 1.036 0 40 BDAB COC[C@@H](C)NC(=O)NCc1ccc(F)cc1 30987761 FULKSLQLLUXTKF-SECBINFHSA-N 240.278 1.660 0 40 BDAB CC(=O)N1CCCC[C@H]1c1c[nH]c(=O)cc1C 72218174 XFHZKICJZSZXCY-LBPRGKRZSA-N 234.299 1.757 0 40 BDAB Cc1cc2c(cc1F)[C@H](O)C[C@@H](C(=O)O)O2 85399684 DCSFCKKEQAOZKQ-SCZZXKLOSA-N 226.203 1.403 0 40 BDAB C[C@H]1C[C@H]1NC(=O)NCCOCc1ccccc1 83211206 QRJLGDPOCMNOST-WCQYABFASA-N 248.326 1.911 0 40 BDAB CCc1ccc(CNCCCOC)n1C 226019477 SBYOVOQXAXYBIP-UHFFFAOYSA-N 210.321 1.714 0 40 BDAB CS(=O)(=O)c1ccc(F)cc1/C=C/C(=O)O 44214752 XKGQROSZTPLVEZ-GORDUTHDSA-N 244.243 1.327 0 40 BDAB CN1C[C@@H](CN)[C@H](c2ccc(Cl)cc2)C1 83046965 WZBGXWRNEQOOCJ-PWSUYJOCSA-N 224.735 1.944 0 40 BDAB CN(C)[C@@H](Cc1ccc(F)cc1)C(=O)O 41225386 HBOXKQRGOOBFOX-JTQLQIEISA-N 211.236 1.383 0 40 BDAB CCOC(=O)[C@@H](C)C(=O)Cc1ccccc1 85396770 OUHGZJIVXDXXMN-JTQLQIEISA-N 220.268 1.997 0 40 BDAB O=C(OCC[C@H]1CCCNC1)C1CCOCC1 42768819 OKKCNDVZVQQWBC-LLVKDONJSA-N 241.331 1.346 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CN1C[C@@H](O)C[C@H]1CO 191121689 HEAGBAXFHQWYDG-XDQVBPFNSA-N 239.359 1.406 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccccc1F 81907220 ZRZTTXKCGPWBSN-UHFFFAOYSA-N 230.260 1.443 0 40 BDAB O=C(O)c1ccc(S(=O)(=O)CF)cc1 85391471 YWOTYLGMTYPBHU-UHFFFAOYSA-N 218.205 1.086 0 40 BDAB CCOC(=O)Cc1ncnc2ccccc12 95757299 FSSSRTNFQNKUJV-UHFFFAOYSA-N 216.240 1.735 0 40 BDAB CCn1cc([C@H](O)CNCc2ccccc2)cn1 96300605 RTMDUWKNXQWQAN-CQSZACIVSA-N 245.326 1.726 0 40 BDAB COCc1cc(N2CC[C@@H](N)C2)nc(C2CC2)n1 96516992 WGPSHQYIXBRIDU-SNVBAGLBSA-N 248.330 1.038 0 40 BDAB CC(C)CN1CCN(CC[C@H](N)C(C)C)CC1 96523824 DVGORGVDTAVQMX-AWEZNQCLSA-N 241.423 1.633 0 40 BDAB NC(=O)CCN[C@@H]1CCC[C@@H]1Cc1ccccc1 97095349 IFUXYQGISZWIHU-ZIAGYGMSSA-N 246.354 1.863 0 40 BDAB CC[C@](Cl)(C(=O)C1CC1)S(=O)(=O)CC 96518460 UJTXTYOQYGSMGE-SECBINFHSA-N 238.736 1.745 0 40 BDAB Cc1nc(CCNC(=O)NC2CC2)cs1 36075812 PKMNASNKSXRMOL-UHFFFAOYSA-N 225.317 1.456 0 40 BDAB C[C@@H]1CCN(CCc2cn[nH]c2)CC1(F)F 334726143 OIJCUEOSBSRLPJ-SECBINFHSA-N 229.274 1.929 0 40 BDAB CCOc1ccc(-c2c(N)cnn2CCO)cc1 96527567 GFAXNEDRXIKZCL-UHFFFAOYSA-N 247.298 1.523 0 40 BDAB Clc1cnc(N2CCSCC2)nc1 245130861 VBGUIOQIKTXTGG-UHFFFAOYSA-N 215.709 1.683 0 40 BDAB CCOC(=O)[C@H]1[C@H]2CN(Cc3ccccc3)C[C@H]21 253611542 YUKFHBYDDJRSIY-BTTYYORXSA-N 245.322 1.928 0 40 BDAB CCc1ccc(O[C@H]2CCCNC2)nc1 536952213 OCLAVVPYXMZICA-NSHDSACASA-N 206.289 1.775 0 40 BDAB COC(C)(C)C[C@H](C)NC1CSC1 388878821 ILQPZXZYJVTECK-QMMMGPOBSA-N 203.351 1.895 0 40 BDAB COc1nc(OC)c(Br)cc1O 642814290 CVKPXRDWILRFFT-UHFFFAOYSA-N 234.049 1.567 0 40 BDAB O[C@@H]1C[C@@H](C(F)(F)F)CC2(C1)OCCO2 575421757 BAVLZQAMORLKIE-RNFRBKRXSA-N 226.194 1.453 0 40 BDAB Cc1ccc(OC2CCN(C)CC2)nc1 144112035 POYWYLJLDCPXNO-UHFFFAOYSA-N 206.289 1.863 0 40 BDAB COC(=O)CCCCNC(=O)OC(C)(C)C 78574461 GVROIRXPCGJMQI-UHFFFAOYSA-N 231.292 1.854 0 40 BDAB CN1CCC[C@]2(CCNCC2(F)F)C1 84239660 OMVKDVAXKQCSPV-VIFPVBQESA-N 204.264 1.327 0 40 BDAB C[C@H]1CN([C@H](C)c2nc(C3CC3)no2)CCO1 106107026 KERBMEGJNIOMFH-DTWKUNHWSA-N 237.303 1.729 0 40 BDAB CCOCCOC(=O)Cc1ccccc1 1570888 KMPFAFQBQPRZSB-UHFFFAOYSA-N 208.257 1.809 0 40 BDAB FC1(F)CCN(c2ccn3nccc3n2)CC1 1888842688 SJDGODZJVAMHCY-UHFFFAOYSA-N 238.241 1.965 0 40 BDAB CSc1nn(C)c[n+]1-c1ccccc1 12433183 CGGHNNLWEQJKLG-UHFFFAOYSA-N 206.294 1.419 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](CNN)C1 19171685 FAGFXIOUGSHTRP-SECBINFHSA-N 229.324 1.097 0 40 BDAB CCCCNC(=O)[C@H](C)N[C@@H](CCC)C(=O)O 36840029 CWGPFPBRJFVMNV-UWVGGRQHSA-N 244.335 1.134 0 40 BDAB COc1ccc(CC(=O)N(C)OC)c(OC)c1 39973545 HKYKRNWTNLKXOJ-UHFFFAOYSA-N 239.271 1.266 0 40 BDAB COc1ccc2nc(C(=O)O)cc(C(=O)O)c2c1 1718231 LMBPAUWZLSWDLD-UHFFFAOYSA-N 247.206 1.640 0 40 BDAB O=C(OC[C@H]1CCC=CO1)[C@@H]1CCC=CO1 394877 OPRHFGGPAJOHSF-MNOVXSKESA-N 224.256 1.915 0 40 BDAB in-vitro O=C(N[C@@H]1CCCNC1)c1ccsc1 40434227 BVWAQLVGMUMDIZ-SECBINFHSA-N 210.302 1.230 0 40 BDAB CCN(CC)S(=O)(=O)N(C)C1CCCCC1 40487974 GZTGRVWDDKBVTB-UHFFFAOYSA-N 248.392 1.838 0 40 BDAB CCCNC(=O)CNC(=O)c1cc(C)oc1C 40473102 MSURYLTZTAQJJG-UHFFFAOYSA-N 238.287 1.152 0 40 BDAB Cc1cc(=O)n2nc(Nc3ccccc3)[nH]c2n1 100757106 WXHGAYVTIJSJGD-UHFFFAOYSA-N 241.254 1.470 0 40 BDAB CCNC(=O)CN1CC[C@H](c2ccccc2)C1 69653492 VXAUCTFUKAXLIP-ZDUSSCGKSA-N 232.327 1.612 0 40 BDAB O=C(NCC1CC1)NC(C1CC1)C1CC1 29727376 PUYTUWQYEHBOEU-UHFFFAOYSA-N 208.305 1.884 0 40 BDAB Cc1n[nH]cc1CN[C@@H]1COc2ccccc21 70070127 JFBZXPAEYGWBQZ-GFCCVEGCSA-N 229.283 1.941 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 2737806 FUQBPPCWYPJMET-SECBINFHSA-N 207.277 1.292 0 40 BDAB COc1cc(CN2CCOCC2)cc(C(C)=O)c1 20840874 CFNUSWMJGUYNJE-UHFFFAOYSA-N 249.310 1.730 0 40 BDAB CC(C)NC(=O)NCCCCCC[S@](C)=O 4028137 WUJKEABPANBOBA-MRXNPFEDSA-N 248.392 1.633 0 40 BDAB biogenic Cc1c(N)cc(N)c(C)c1N1CCCC1=O 347072 FYBMUPCPOCUQBX-UHFFFAOYSA-N 219.288 1.595 0 40 BDAB CNC(=O)CN(C)[C@@H](C)c1cc(F)ccc1F 52075226 QYRMFWURZWZJJD-QMMMGPOBSA-N 242.269 1.704 0 40 BDAB O=c1ccnc(Nc2ccccc2O)[nH]1 4368105 FWEDJPMUBAYTRY-UHFFFAOYSA-N 203.201 1.219 0 40 BDAB COc1cc(CN[C@@H]2C[C@H]2C)cc2c1OCCO2 52274884 PSZOHWXEDDZGHC-MWLCHTKSSA-N 249.310 1.964 0 40 BDAB COc1ccc(N2CCCC2=O)c(N)c1 22143503 VEDNWLFSQLVOIN-UHFFFAOYSA-N 206.245 1.404 0 40 BDAB O=C(NCCc1nc2cc(F)ccc2[nH]1)C1CC1 12119521 HZJSORRTXSSZPP-UHFFFAOYSA-N 247.273 1.771 0 40 BDAB CCn1cnnc1CNC(=O)c1ccoc1C 47021296 RKJKLGOQWRXBCT-UHFFFAOYSA-N 234.259 1.129 0 40 BDAB CCN(CC(=O)N(C)C)C(=O)[C@H]1CC=CCC1 42717773 KHCJBCOCJJZTMX-NSHDSACASA-N 238.331 1.279 0 40 BDAB O=C(Cc1ccccc1)O[C@@H]1CCNC1 42768776 JXBXDEUIDHXVLU-LLVKDONJSA-N 205.257 1.134 0 40 BDAB in-vitro COCC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 42851740 CAIZCRKPCYIXKH-HTQZYQBOSA-N 239.237 1.870 0 40 BDAB COCCNCCOCc1ccccc1 53543746 RTCAHPVLCHBCFO-UHFFFAOYSA-N 209.289 1.439 0 40 BDAB C/C=C/C=C/C(=O)NCCCCC(=O)O 70191299 FTZUZFHVFNWNEG-AOGGBPEJSA-N 211.261 1.490 0 40 BDAB Cc1ncccc1CN1CCC[C@H]([C@H](C)O)C1 108478209 QXCIIZPYKHRBNN-JSGCOSHPSA-N 234.343 1.983 0 40 BDAB CCCn1cc(CNc2cc(C)nn2C)cn1 116916073 BFAUBMOUJMOAPV-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CCCNC(=O)C[S@@](=O)Cc1ccccc1 58168079 UGFMOIOVBGHJAG-MRXNPFEDSA-N 239.340 1.462 0 40 BDAB CN(C)c1ncccc1NC(=O)c1ccoc1 47976011 CGILDHDUTPOWMO-UHFFFAOYSA-N 231.255 1.993 0 40 BDAB O[C@@H]1CCCN(CCOc2cccc(F)c2)C1 48060733 JPWVACHVTKYLFT-GFCCVEGCSA-N 239.290 1.661 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1cccc(OC)c1 8699281 YFQZRSSPZDVWSK-RYUDHWBXSA-N 235.283 1.171 0 40 BDAB COCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 69553902 RVCHQJQUXCVSBM-MRVPVSSYSA-N 247.291 1.391 0 40 BDAB CN(C)C(=O)c1cccc(NC(=O)C2CC2)c1 13626729 OBWQKSPIRJTJIP-UHFFFAOYSA-N 232.283 1.737 0 40 BDAB CO[C@@H](c1ccccc1)[C@H](C)NCCO 4655696 CKNGVACMCYSSFS-CMPLNLGQSA-N 209.289 1.345 0 40 BDAB O=C(O)[C@@H]1CCC(=O)N1CCC(F)(F)F 70914206 SWGBHZPQINZWGV-YFKPBYRVSA-N 225.166 1.014 0 40 BDAB Cc1ccoc1C(=O)NC1CCNCC1 19257835 YWRLQHBZGYDSBM-UHFFFAOYSA-N 208.261 1.070 0 40 BDAB in-vitro O=C(O)[C@@H]1C[C@@H](O)c2cc(F)ccc2O1 26439055 KXOVSLMYWYSTAR-APPZFPTMSA-N 212.176 1.095 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(Cl)ccc1O 19838214 RITLHUCNZWTTIC-SSDOTTSWSA-N 243.690 1.810 0 40 BDAB O=C(Nc1ncnc2nc[nH]c12)c1cccnc1 72238515 BJZRGSQXEYPWQQ-UHFFFAOYSA-N 240.226 1.000 0 40 BDAB Cc1noc(-c2csc(-c3c[nH]cn3)n2)n1 72221342 ZFNXMNAHNYZZNJ-UHFFFAOYSA-N 233.256 1.892 0 40 BDAB N[C@@H]1CCN(C(=O)Cc2ccc(F)c(F)c2)C1 95045467 DMMDJHLJDLFANQ-SECBINFHSA-N 240.253 1.067 0 40 BDAB CCCn1nc(C(=O)O)cc1C(=O)OCC 408717469 BNKRPGMYULLEAK-UHFFFAOYSA-N 226.232 1.168 0 40 BDAB CC[C@H]1C[C@H](C(=O)Nc2cnccn2)CCO1 95944534 JYLVWLFSDXHLGR-ZJUUUORDSA-N 235.287 1.620 0 40 BDAB C[C@@H](C(=O)N1CCCOCC1)C(F)(F)F 79809072 CDLNAUOWENMJPD-ZETCQYMHSA-N 225.210 1.434 0 40 BDAB NNc1ncnc2c1[nH]c1ccc(F)cc12 408712449 HSHAJBAMRSPRAR-UHFFFAOYSA-N 217.207 1.536 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1cccc(N)c1 217668895 QOISGXDCUJFTKH-NEPJUHHUSA-N 234.299 1.087 0 40 BDAB COCCOc1cc(C(=O)O)cc2c1CCO2 218820937 JLFBJHAMWNPYBV-UHFFFAOYSA-N 238.239 1.345 0 40 BDAB COC(=O)[C@@H](C)CNCc1ccccc1OC 35133618 GZDXTCZEQXKDHF-JTQLQIEISA-N 237.299 1.594 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)OC)C1 35065770 NSQADOWEGPBCMN-MRVPVSSYSA-N 215.249 1.028 0 40 BDAB C[C@H](O)CNC(=O)c1cc2c(s1)CCCC2 35107999 IKKLHYKHJRCFTI-QMMMGPOBSA-N 239.340 1.738 0 40 BDAB COc1cccc(CN(C)C(=O)[C@H](C)N)c1 37797891 ZHRFYVVJFGTZGM-VIFPVBQESA-N 222.288 1.001 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)N1CCOc2ccccc21 37517819 WFDDIKHXHKHXBX-BDAKNGLRSA-N 247.250 1.133 0 40 BDAB CCCN(C(=O)c1ccoc1)[C@H]1CCNC1 37469932 LVYAOKRQPHUDQA-NSHDSACASA-N 222.288 1.494 0 40 BDAB O=C(NCCN(CC1CC1)C1CC1)C1CCC1 76264618 ZLDDVXWVVJZNET-UHFFFAOYSA-N 236.359 1.777 0 40 BDAB O=C1C[C@]2(C[C@H]3CC[C@@H]2N3)Oc2ccccc21 72398201 CFFZNYKUCHNBJR-IIMNLJJBSA-N 229.279 1.915 0 40 BDAB CCC(=O)N1CCC[C@H]1c1nc(C)cc(NC)n1 72361323 NGMFIFBGTYLFMS-JTQLQIEISA-N 248.330 1.900 0 40 BDAB CC1CCN(C(=O)c2cncc(N)c2)CC1 77328471 LSXMKCCXVDWCGB-UHFFFAOYSA-N 219.288 1.536 0 40 BDAB CCN(C(=O)[C@H](C)N)[C@@H]1CCCC[C@H]1N(C)C 79407263 KEBPBVLTDLEJFZ-QJPTWQEYSA-N 241.379 1.055 0 40 BDAB CCCn1ccc2c(cnc3ccnn32)c1=O 40387501 ZRRIFPZOTOJVPA-UHFFFAOYSA-N 228.255 1.454 0 40 BDAB Cc1c[nH]nc1[C@H]1CN(CC2CC2)CCO1 72383328 BEKLCRHJLLFTPF-LLVKDONJSA-N 221.304 1.501 0 40 BDAB CCC1(CC)NC(=S)N(C(C)C)N1 225352402 AWYQHPLHKQLGGO-UHFFFAOYSA-N 201.339 1.606 0 40 BDAB CN1CCC[C@H](C(=O)NCc2ccccc2)C1 82305170 XNRKFWDLNLERKB-ZDUSSCGKSA-N 232.327 1.645 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1C1CCCCC1 229205882 OTUWIMKVPNIHSG-WDEREUQCSA-N 211.305 1.575 0 40 BDAB COC(=O)[C@@H]1CC(=O)C[C@H](C(F)(F)F)C1 225757562 UZIVJGQTCQUMMX-NTSWFWBYSA-N 224.178 1.707 0 40 BDAB Cc1c2nc(-c3cccs3)nc(N)c2nn1C 40714270 YSIPRBZMXOMWRI-UHFFFAOYSA-N 245.311 1.982 0 40 BDAB COc1ccc(C[C@H](C(=O)O)N(C)C)cc1 41242035 ITPZRZSIRDZPOS-LLVKDONJSA-N 223.272 1.253 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@@H](OC(C)(C)C)CN1 82308268 YXZJRETWUVFEFX-NXEZZACHSA-N 243.347 1.874 0 40 BDAB O=C(NC[C@@H](O)c1cccs1)c1ccco1 49828599 YUWMHYVNVNTYGL-MRVPVSSYSA-N 237.280 1.805 0 40 BDAB Cc1cc(N)c(N2CCOCC2)cc1C 45957749 RYKUFYKWDIEXCI-UHFFFAOYSA-N 206.289 1.722 0 40 BDAB COC(=O)c1ccc(C(=O)c2cc(C)nn2C)o1 85392823 CEJHDCAUECIMBB-UHFFFAOYSA-N 248.238 1.339 0 40 BDAB COC(C)(C)C(=O)Nc1nccc(C)n1 194673595 KWUCSZGJPMSILB-UHFFFAOYSA-N 209.249 1.149 0 40 BDAB O=C(c1ccco1)N1C[C@H]2CCCN[C@H]2C1 96246252 VWNRITNBBNUUOE-ZJUUUORDSA-N 220.272 1.104 0 40 BDAB CCOCCN1C[C@H](O)C[C@H]1C(C)C 242677080 SYFIHBZJMLYIOZ-MNOVXSKESA-N 201.310 1.114 0 40 BDAB CCCn1nccc1CNc1nn(C)cc1C 256051386 IYIPKYDDDOIYLA-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB Cn1cccc1CNCc1ccn(CCF)n1 256050600 FRPSVMSKCDLTFU-UHFFFAOYSA-N 236.294 1.481 0 40 BDAB O=C(/C=C/c1ccco1)N1Cc2cncnc2C1 96025434 DQJKHRZYBCZQFA-ONEGZZNKSA-N 241.250 1.625 0 40 BDAB CCOc1ccccc1[C@H]1CNC[C@H]1CO 396971372 KDXIMIHSZYAWDX-JQWIXIFHSA-N 221.300 1.381 0 40 BDAB Cc1ccc(OC[C@]2(O)CCNC2)cc1 585268886 CRENZRQMMBANBX-LBPRGKRZSA-N 207.273 1.098 0 40 BDAB CCc1c(Br)c(C(=O)O)nn1C 51330858 MEVZEUKQKVWYEN-UHFFFAOYSA-N 233.065 1.443 0 40 BDAB NC(=O)[C@H]1CCCN(C(=O)CC2CCCC2)C1 68517759 YOMLTRIXQRINGI-NSHDSACASA-N 238.331 1.291 0 40 BDAB C[C@H](c1ccc(F)cc1)N1CCC[C@H](N)C1=O 70494978 LTCIPWRLCAOSSM-SKDRFNHKSA-N 236.290 1.836 0 40 BDAB in-vitro NN[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 73652623 WYLVTYUQHMXSRI-GFCCVEGCSA-N 249.314 1.251 0 40 BDAB COc1ccc(/C=C\C=C(C(=O)O)C(=O)O)cc1 17310877 LQKGSVXKSCNERF-IHWYPQMZSA-N 248.234 1.804 0 40 BDAB CCc1nc(CC)n(C[C@@H]2CCOC2)n1 84489960 OASSNPNXQLGISW-VIFPVBQESA-N 209.293 1.439 0 40 BDAB COC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C 39110162 SFDDNWOKNXAAAC-NEPJUHHUSA-N 219.284 1.647 0 40 BDAB CCOc1cc(NCC(=O)O)ccc1OC 1857793435 HIGRNZICBHEMGD-UHFFFAOYSA-N 225.244 1.590 0 40 BDAB CCCNC(=O)CN1Cc2ccccc2C1 106305832 HZNURDKTOUNKLA-UHFFFAOYSA-N 218.300 1.528 0 40 BDAB C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)O 5254267 WAVPSFHVXORVFR-ZETCQYMHSA-N 240.234 1.098 0 40 BDAB COC(=O)C1=NN=C(N)S[C@@H]1c1ccccc1 5510721 JYDJCFSJHROVNU-SECBINFHSA-N 249.295 1.318 0 40 BDAB CCOC(=O)/C=C1/CCCC12OCCO2 12495815 CUYXHGWGOWOLEY-HJWRWDBZSA-N 212.245 1.403 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccc(C)c(C)c1 13011529 HWTWTHJGBZVOSD-JTQLQIEISA-N 234.299 1.767 0 40 BDAB Cc1oc(=O)c2c(O)cc(O)cc2c1CO 13328013 SIGBMSMENCGPQO-UHFFFAOYSA-N 222.196 1.005 0 40 BDAB biogenic,in-vitro C[C@@H]1OCCN(C(=O)C2=CCCC2)[C@H]1C 97228446 IUKBZDUUVIHMRC-UWVGGRQHSA-N 209.289 1.733 0 40 BDAB Cc1nc2cc(NC(=N)N)ccc2s1 31772061 QJLNNSPIQAPYLY-UHFFFAOYSA-N 206.274 1.910 0 40 BDAB O=c1c(=O)n(C2CCCC2)ccn1CC1CCC1 1775966333 YSPPYVQXCARYLA-UHFFFAOYSA-N 248.326 1.925 0 40 BDAB O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@H]12 900282 FQEQMASDZFXSJI-JHJVBQTASA-N 244.338 1.820 0 40 BDAB biogenic,in-vitro Cc1nc(Cn2cnc3ccccc3c2=O)no1 31681476 YPMIWPIOEHRZHZ-UHFFFAOYSA-N 242.238 1.136 0 40 BDAB COC(=O)c1nc(-c2cccs2)oc1N 40542112 SZTPQOXXXBSMNW-UHFFFAOYSA-N 224.241 1.772 0 40 BDAB in-vitro C[C@@H]1C[C@H]1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C 72094596 HFXXJCVYVIZGKB-VXNVDRBHSA-N 245.282 1.005 0 40 BDAB N[C@H](Cc1cc(F)cc(F)c1F)C(=O)O 2528418 XFJKHKSBWXNFRU-SSDOTTSWSA-N 219.162 1.058 0 40 BDAB COCCCNC(=O)CCn1nc(C)cc1C 69348206 DNDXJZZCZKTFQG-UHFFFAOYSA-N 239.319 1.043 0 40 BDAB CCC[C@@](C)(N)c1nc(C[C@@H]2CCCO2)no1 36865023 FGBMNGOWFVLSLK-JOYOIKCWSA-N 239.319 1.765 0 40 BDAB CCC(=O)O[C@H]1CC[C@H](OC(=O)CC)C1 1684734 VUIGAUUBSDYJLT-IUCAKERBSA-N 214.261 1.814 0 40 BDAB CN1C(C)(C)CC(O)(C(=O)O)CC1(C)C 1582112 ZZLKQLPJSLIRJX-UHFFFAOYSA-N 215.293 1.085 0 40 BDAB CCC1(CC)SC[C@](C)(O)NC1=O 1751940 SGDOGXGRKJRYCM-QMMMGPOBSA-N 203.307 1.117 0 40 BDAB C[C@H](CC(=O)c1cccc(N)c1)C(=O)O 345363 DTSNXCOYNWGRNW-SSDOTTSWSA-N 207.229 1.562 0 40 BDAB Cc1ccc(C(=O)NC[C@@H](C)N(C)C)o1 46274697 FWWNRBJFYTWDSR-MRVPVSSYSA-N 210.277 1.268 0 40 BDAB CC(C)CNC(=O)Cc1cn2ccccc2n1 41287751 AZEXXXJICGBBOM-UHFFFAOYSA-N 231.299 1.649 0 40 BDAB Cc1cccnc1CNc1ncnc2[nH]cnc12 69744263 DBMVAWDROSYMOP-UHFFFAOYSA-N 240.270 1.668 0 40 BDAB CC[C@H](C)C(=O)N1CCN(C(=O)C2CC2)CC1 32903916 IHEMGSTZPDOXLV-JTQLQIEISA-N 238.331 1.113 0 40 BDAB Cc1cc(NC(=O)[C@@H]2Cc3ccccc3O2)no1 9516261 PERXJHLIQXGHSN-NSHDSACASA-N 244.250 1.925 0 40 BDAB CCO[C@H]1C[C@@H](NC(=O)C2CC2)C12CCC2 89985642 VMEWCOIDIPCMFV-MNOVXSKESA-N 223.316 1.860 0 40 BDAB O=C1N[C@H]2[C@@H]1[C@H]1c3ccccc3[C@H]2C12CC2 103936743 UTBAITNUYUXHLZ-QCNOEVLYSA-N 211.264 1.776 0 40 BDAB COCCNC(=O)[C@@H]1C[C@H]1c1ccccc1 2765962 SZBYQPWAECPKOL-NWDGAFQWSA-N 219.284 1.553 0 40 BDAB Nc1ccccc1/C(O)=C1/CCOC1=O 102946016 DPYSYUVOUGVWBV-CSKARUKUSA-N 205.213 1.485 0 40 BDAB O[C@@H]1CCN(c2ncnc3ccsc23)C1 61707461 WTFIZQHVJMNEEZ-SSDOTTSWSA-N 221.285 1.262 0 40 BDAB COc1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1 51951655 FQHFMERRNRYSDS-QWRGUYRKSA-N 221.256 1.083 0 40 BDAB CCNC[C@@H]1CCCN1C(=O)OC(C)(C)C 21982478 RKMARTBPQCEJTJ-JTQLQIEISA-N 228.336 1.995 0 40 BDAB NCCN(Cc1ccccn1)Cc1ccccn1 76625002 PLMFCAGWTCKBCA-UHFFFAOYSA-N 242.326 1.438 0 40 BDAB CCCCOCn1c(=O)[nH]c(=O)c2ccccc21 1651194 KZSYLFYTNYXBCE-UHFFFAOYSA-N 248.282 1.464 0 40 BDAB C[C@H](CN[C@@H]1CCCC1(C)C)[S@@](C)=O 108328728 XWDYMQYLCFKLFC-RULNRJAQSA-N 217.378 1.922 0 40 BDAB Cc1cc(C)nc(SC2CCNCC2)n1 20274754 YEFWYTZXWZFKLB-UHFFFAOYSA-N 223.345 1.938 0 40 BDAB CC(C)C(=O)NC(=S)Nc1cccnc1 21596347 WISYSHLKBLDDAO-UHFFFAOYSA-N 223.301 1.551 0 40 BDAB O=C(NC[C@@H]1CCN(C2CC2)C1)c1ccccn1 69529595 XLVPYCVBHMEGKF-NSHDSACASA-N 245.326 1.296 0 40 BDAB NC1=NN=C(c2ccc3c(c2)OCCO3)CS1 4204733 NIEFIQHEIYLHGT-UHFFFAOYSA-N 249.295 1.223 0 40 BDAB Cc1ccc(N2C(=O)CCC2=O)cc1N 8703533 LJGAWYAEPRDRNB-UHFFFAOYSA-N 204.229 1.231 0 40 BDAB in-vitro O=c1ccc(Cl)nn1Cc1ccccn1 66442674 RMKOWYFCTDXUSI-UHFFFAOYSA-N 221.647 1.340 0 40 BDAB O=C(O)C(=O)Nc1ccc(Br)cc1 15416969 YTUYOSLRUWBVLL-UHFFFAOYSA-N 244.044 1.472 0 40 BDAB C[C@@H]1CN(Cc2cccc(N)c2)C[C@@H](C)O1 19264317 SAPOZTKSZOJTJM-GHMZBOCLSA-N 220.316 1.878 0 40 BDAB O=C(NC1CC1)c1cc(=O)[nH]c2ccccc12 9548786 RSXMYQPAJJXKHY-UHFFFAOYSA-N 228.251 1.420 0 40 BDAB C[C@@H](C1CC1)N(C)CC(=O)N(C)C1CC1 71825431 RKOZWDUXZDHYGX-VIFPVBQESA-N 210.321 1.338 0 40 BDAB c1ccc(-n2nnnc2N2C[C@H]3CC[C@H]2C3)cc1 110568306 FJHMYFMDVMRCTB-JQWIXIFHSA-N 241.298 1.651 0 40 BDAB CCCc1ccc([C@@H](C)NCC(N)=O)cc1 95864186 PGDBGGLNQXTXLK-SNVBAGLBSA-N 220.316 1.775 0 40 BDAB in-vitro O=C(Cn1cccn1)N[C@@H]1C[C@H]1c1ccccc1 95954993 SAHKRKNHBNOLSU-QWHCGFSZSA-N 241.294 1.555 0 40 BDAB CC(C)[C@@](C)(O)CNC(=O)Nc1cccnc1 75137516 HJOGRCVEGWOKDO-LBPRGKRZSA-N 237.303 1.610 0 40 BDAB Fc1cnc(N2CCOCC2)c(F)c1 307394970 FRWLECPXVDLQOQ-UHFFFAOYSA-N 200.188 1.196 0 40 BDAB O=C(O)c1cccc2c1C(=O)N(CC1CC1)C2 409423261 PDWGQMYCFMJZDC-UHFFFAOYSA-N 231.251 1.751 0 40 BDAB CCOc1ccccc1[C@@H]1C[C@]1(N)C(=O)O 62712837 YEYJYENXNZRYFD-JOYOIKCWSA-N 221.256 1.355 0 40 BDAB COc1ccc(CN(CC(=O)O)N=O)cc1 31637255 GVWIHULDOAOZQB-UHFFFAOYSA-N 224.216 1.263 0 40 BDAB NC(=O)c1ccccc1C(=O)N1CCCCC1 33640328 QZBNWUFOLIVMPM-UHFFFAOYSA-N 232.283 1.412 0 40 BDAB COc1ccc(OC)c2nc(C(=O)O)ccc12 62616045 KETWIZMTLKRDBN-UHFFFAOYSA-N 233.223 1.950 0 40 BDAB CN[C@](C)(C(=O)O)c1ccc(F)c(F)c1 37180514 ZLDWMFNXQDCIHI-JTQLQIEISA-N 215.199 1.484 0 40 BDAB C[C@H](c1ccccc1)N1CC(CO)(CO)C1 75172900 JELLGOQTZIVOHW-LLVKDONJSA-N 221.300 1.034 0 40 BDAB CONC(=O)NCCSc1ccccc1F 79098408 YOQIFZSYVPTUHY-UHFFFAOYSA-N 244.291 1.778 0 40 BDAB CCOC(=O)[C@@H]1CC[C@@H](C(F)(F)F)NC1 79035411 BMBTXOVEYNKLNZ-RQJHMYQMSA-N 225.210 1.480 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ccc(C(N)=O)cc2N)C1 35059331 GSEFFIIWVJHHNK-AOOOYVTPSA-N 247.342 1.850 0 40 BDAB CNC[C@@H](O)c1cc(O)ccc1Br 77284979 SKZKBBVZWIUKHL-SECBINFHSA-N 246.104 1.408 0 40 BDAB in-vitro NCCOC[C@@H]1CCCN1Cc1ccccc1 79390670 WNSDLNDPFRDRNS-AWEZNQCLSA-N 234.343 1.626 0 40 BDAB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@](C)(O)CN 72207875 ILMUDZBRIUTWHX-JOYOIKCWSA-N 246.351 1.245 0 40 BDAB Nc1nc(-c2ccc(F)c(F)c2F)n[nH]1 75442865 PPLIKWUDRQMGNU-UHFFFAOYSA-N 214.150 1.471 0 40 BDAB COc1ccc(CNS(=O)(=O)C2CC2)cc1 44444375 KIEWZIXFBLIREP-UHFFFAOYSA-N 241.312 1.277 0 40 BDAB O=C(NCc1nnc2n1CCCC2)c1ccoc1 41140828 NLPTXDFCIOLRLR-UHFFFAOYSA-N 246.270 1.137 0 40 BDAB COCCc1ccc(CO)n1CC(C)C 226030327 CQTAQRJGSSZLBM-UHFFFAOYSA-N 211.305 1.825 0 40 BDAB COc1cc2c(cc1OC)[C@@H](CN)CC2 41216067 IYJRUYCPCKOMAJ-SECBINFHSA-N 207.273 1.692 0 40 BDAB COc1ccc(CC(=O)N(C)C)cc1C 225582742 USZSJPZSFKIORS-UHFFFAOYSA-N 207.273 1.634 0 40 BDAB COc1cc(OC)nc(N2C[C@H]3CCC[C@@H]3C2)n1 287936242 RFMHCUKPLUJTPM-NXEZZACHSA-N 249.314 1.730 0 40 BDAB O=C(O)c1ccnc(OCC2CCOCC2)c1 40447894 VLIWXVRVXQXXLN-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB Cc1ccc([C@H](O)CNC(=O)C(C)(C)C)o1 49026704 XMQOOYLZRHHOSL-SECBINFHSA-N 225.288 1.784 0 40 BDAB CCO[C@@H]1C[C@@](O)(CNC(=O)C(C)C)C1(C)C 195579282 JJSYXFHIVIBVOU-ZWNOBZJWSA-N 243.347 1.325 0 40 BDAB Nc1[nH]nc2c1[C@H](c1ccco1)CC(=O)N2 225972098 XKVIKICRDXKABD-YFKPBYRVSA-N 218.216 1.059 0 40 BDAB OC1CN(c2nc3ccc(F)cc3s2)C1 85436305 RXCOUEHVKZTUJF-UHFFFAOYSA-N 224.260 1.616 0 40 BDAB C[C@@H](c1nc(C2CC2)no1)N1CCC(O)CC1 48554234 YXCSNEFMFJXFNG-QMMMGPOBSA-N 237.303 1.465 0 40 BDAB C[C@@H](CO)N(C)C(=O)c1cncc2ccccc12 95979629 ZZVFUNNXSTWBTR-JTQLQIEISA-N 244.294 1.688 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2O1 96045722 PAKIARQAPCKOMA-ADEWGFFLSA-N 232.283 1.331 0 40 BDAB C[C@H]1CCCN(C(=O)[C@H]2CCn3cncc3C2)C1 96785903 ZROCHHQBSUPNDC-RYUDHWBXSA-N 247.342 1.704 0 40 BDAB CC[C@H]1CN(CC(C)(C)O)CCS1 98015873 BGHUEOCAUQMQQS-VIFPVBQESA-N 203.351 1.585 0 40 BDAB CC(C)Oc1n[nH]c(C(=O)O)c1Cl 96509288 PZSNSYATMYIXJW-UHFFFAOYSA-N 204.613 1.549 0 40 BDAB CC(C)N(CC(=O)O)[C@H]1CC[C@H](N(C)C)CC1 248043399 VWXPKAUYGWEATB-HAQNSBGRSA-N 242.363 1.654 0 40 BDAB Cc1cc(C)cc([C@H](NC(=O)C2CC2)C(=O)O)c1 257664882 HADFUPZJFPQTBO-LBPRGKRZSA-N 247.294 1.955 0 40 BDAB COc1ccc2c(c1C)CN(C)C[C@H]2O 261828408 NMWZMHMUHNQISD-LLVKDONJSA-N 207.273 1.482 0 40 BDAB COC(=O)c1cn(C)nc1COC(C)C 575441465 OMUVIFRUXCVETQ-UHFFFAOYSA-N 212.249 1.132 0 40 BDAB CC(C)C[C@H](C)NC(=O)[C@@]1(C)CCCN1 70618710 FKRKATBGXZXWFJ-CMPLNLGQSA-N 212.337 1.679 0 40 BDAB Cc1nc(C(=O)OC[C@H]2CCCO2)cs1 66959818 QSNKQJUYCDWNOH-MRVPVSSYSA-N 227.285 1.787 0 40 BDAB Fc1cncnc1N1CCC(F)(F)CC1 1776000937 QOZPTNUFQKUSFB-UHFFFAOYSA-N 217.194 1.851 0 40 BDAB CC1(C)CCSC[C@@]12OC[C@H](CN)O2 134982554 DCKVYYCQHXITIP-WPRPVWTQSA-N 217.334 1.220 0 40 BDAB c1nnc(CN2CCc3sccc3C2)o1 829078392 XRHWRUDDUCBYMD-UHFFFAOYSA-N 221.285 1.689 0 40 BDAB CCCC[S@@](=O)/C=C/C(=O)NCCC 5784657 UFPXHDDGYGEXEZ-MRZGDXHCSA-N 217.334 1.575 0 40 BDAB N[C@H](CCN1CCOCC1)c1ccc(F)cc1 12398962 YRNKYHIXQIVKIL-CYBMUJFWSA-N 238.306 1.548 0 40 BDAB Cc1ccc(Nc2nc(N)nc(N)c2N)cc1C 15884422 OFSUTUHRVMFNGK-UHFFFAOYSA-N 244.302 1.584 0 40 BDAB C[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 1888853967 JXSHLKUMYFSGGA-LLVKDONJSA-N 243.314 1.899 0 40 BDAB CC(C)[C@@H](CNS(C)(=O)=O)c1ccccc1 30377867 HOSUIBHRIZEXEL-GFCCVEGCSA-N 241.356 1.975 0 40 BDAB COc1cc(C(=O)O)nn1-c1ccccc1 39208528 GEFMBCVBUSXTLO-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB in-vitro CN(Cc1ccccc1)Cc1nnc2n1CCC2 531016652 CATVRLFNPSRUNJ-UHFFFAOYSA-N 242.326 1.856 0 40 BDAB COC(=O)[C@@H]1C[C@@H]1CNC(=O)OC(C)(C)C 44547449 FZPYLOIHHOCCPY-HTQZYQBOSA-N 229.276 1.320 0 40 BDAB COc1cc2[nH]c(C(=O)O)cc2cc1O 6017806 FWKJNOVLYWGWCH-UHFFFAOYSA-N 207.185 1.580 0 40 BDAB in-vitro CC(C)n1cnnc1S[C@@H]1C[C@@H](C)OC1=O 40463007 KBXCPNRLVPCVLG-HTQZYQBOSA-N 241.316 1.655 0 40 BDAB CC(C)(C)OC(=O)NC1C[C@@H]2CC[C@@H](C1)N2 100006621 UUHPKKKRSZBQIG-IUCAKERBSA-N 226.320 1.794 0 40 BDAB CN(C)c1nc2ccccc2nc1N(C)C 85887 OBYMAPSTRVIDBB-UHFFFAOYSA-N 216.288 1.762 0 40 BDAB O=C(NC1CC1)c1cnc(Cl)nc1Cl 11804392 BZNILMIHODUAGE-UHFFFAOYSA-N 232.070 1.676 0 40 BDAB CCCNS(=O)(=O)c1cccc(F)c1 37022076 SWRFQXMEJAPANH-UHFFFAOYSA-N 217.265 1.514 0 40 BDAB O=C(O)CS[C@H](C(=O)O)c1ccccc1 1702043 AIUNWFBYULOSRS-VIFPVBQESA-N 226.253 1.630 0 40 BDAB O=C(O)CCCCCNc1ncnc2[nH]cnc12 2010754 OAMAZZRKJZQBMP-UHFFFAOYSA-N 249.274 1.410 0 40 BDAB biogenic CCCCN1[C@@H](O)c2ccccc2S1(=O)=O 2184160 VWVMPZSWRHZOTI-NSHDSACASA-N 241.312 1.482 0 40 BDAB C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)cc1 60377280 REMSVZKPAZLHBU-SECBINFHSA-N 238.718 1.660 0 40 BDAB NC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1 32503399 QIQMNBVWUDYJLX-UHFFFAOYSA-N 242.234 1.576 0 40 BDAB O=C(Nc1cccc(C(=O)O)c1)NC1CC1 32500449 GSWYSHNMCULROB-UHFFFAOYSA-N 220.228 1.669 0 40 BDAB in-vitro CC[C@H](C(=O)O)N1CCN(C2CCCC2)CC1 52062245 PJTKYGBMHJDTPZ-GFCCVEGCSA-N 240.347 1.410 0 40 BDAB OCc1cn(-c2cccc(Cl)c2)nn1 52221233 ASILNWLZYIGPEA-UHFFFAOYSA-N 209.636 1.413 0 40 BDAB C[C@H]1CCCC[C@@H]1N(C)CCC(=O)NC(N)=O 32777670 ZHAZFLOPOPVTSD-UWVGGRQHSA-N 241.335 1.082 0 40 BDAB OCC[C@H]1[C@@H]2C=C[C@H]3C2C2[C@@H]1C=C[C@@H]2[C@@H]3CCO 101037350 KXACOQZUVIVRIM-KWHGCXLWSA-N 246.350 1.848 0 40 BDAB Cc1csc(CNC(=O)[C@H]2C[C@@H]2C)n1 21482348 DYKPYULYVQEXSI-XPUUQOCRSA-N 210.302 1.724 0 40 BDAB O=C(N1CCc2sccc2C1)n1ccnc1 32891633 APSNVRPXZYEUPY-UHFFFAOYSA-N 233.296 1.971 0 40 BDAB in-vitro Oc1ccc(C(=S)NC[C@H]2CCCO2)cc1 9188287 PSPFHVUZZCTXAW-LLVKDONJSA-N 237.324 1.836 0 40 BDAB O[C@H](COCc1ccco1)CN1CCCC1 540042 IAICTQOJDXPPLB-NSHDSACASA-N 225.288 1.253 0 40 BDAB CCCC[C@H](N)C(=O)N(C)CC1CCOCC1 107065544 HMDOZSRMWRVZMZ-LBPRGKRZSA-N 242.363 1.389 0 40 BDAB Cc1ccc(CNC(=O)C2CCC2)cn1 47556595 SQKAEGRLXBUQKF-UHFFFAOYSA-N 204.273 1.806 0 40 BDAB O=C(NC(=S)Nc1ccccn1)c1ccco1 12512820 QKZMMLJQTWSMKP-UHFFFAOYSA-N 247.279 1.801 0 40 BDAB Cc1cc(C(=O)NCc2cccnc2)nn1C 27970969 FPZJDTHRZTXUDQ-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB Cc1ccsc1C(=O)O[C@H]1CCOC1=O 3296403 ODYRDLFEJZIJPQ-ZETCQYMHSA-N 226.253 1.529 0 40 BDAB CC(C)C(=O)Nc1ccc(OCC(=O)O)cc1 8188712 SXNAZBQZTFJUQG-UHFFFAOYSA-N 237.255 1.745 0 40 BDAB Cc1cccc(N2CC[C@@H](C)[C@@H](O)C2)n1 108502850 ZMLYNIIAMGIMGN-KOLCDFICSA-N 206.289 1.597 0 40 BDAB Cc1nn(C)c2ncc(NC(=O)NC3CC3)cc12 48104987 AACHGKSRTQGWSP-UHFFFAOYSA-N 245.286 1.561 0 40 BDAB Nc1ccc(NC(=O)c2ccco2)cc1O 36075281 KAYBZOLOLMTHMG-UHFFFAOYSA-N 218.212 1.820 0 40 BDAB O=C(O)c1cc2c(cc1Cl)OCO2 36182339 NDFQRSMGWGHELT-UHFFFAOYSA-N 200.577 1.767 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n(C)n2)cc1 408716029 IDSDWLNRYGYOQJ-UHFFFAOYSA-N 230.271 1.563 0 40 BDAB CCOCCS(=O)(=O)c1ccccc1 13487936 OJUKHYWBVLWQIH-UHFFFAOYSA-N 214.286 1.497 0 40 BDAB Cc1ccc2oc(=O)cc(CN(C)CCO)c2c1 4340567 YPBZIONGHCINLO-UHFFFAOYSA-N 247.294 1.526 0 40 BDAB biogenic CCNc1nc(NCC)nc(NC(C)(C)C)n1 5255979 UBCBDPVUYWSIIT-UHFFFAOYSA-N 238.339 1.946 0 40 BDAB in-vitro CC(=O)NCCCOC(=O)c1csc(C)n1 66959834 DVGMNIVGTMIWRN-UHFFFAOYSA-N 242.300 1.135 0 40 BDAB COC(=O)c1cc(C)c(C(=O)OC)c(F)c1 1535645682 SBQFNVXBAVHUPW-UHFFFAOYSA-N 226.203 1.707 0 40 BDAB C1CN[C@@H]2[C@H](C1)[C@H]1CCCCN1[C@H]1CCCCN21 19327805 BJPDKJGEOOTNHF-TUVASFSCSA-N 249.402 1.992 0 40 BDAB Cc1cc(C)nc(N[C@@H]2CCC(=O)N(C)C2)n1 84089658 NTCSAVFWBCPILY-SNVBAGLBSA-N 234.303 1.126 0 40 BDAB Cc1cc(C(=O)O)n(Cc2ccncc2)n1 77324583 SBIBOEGHHLWQAJ-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB CNC(=S)N(Cc1ccco1)C1CC1 9530850 SLSKRALOTAJWOM-UHFFFAOYSA-N 210.302 1.748 0 40 BDAB CC(=O)N1CCN([C@@H](C)c2ccccc2)CC1 71805248 CSPVADJKOUWDHR-LBPRGKRZSA-N 232.327 1.912 0 40 BDAB CCOc1cc(NCCc2ccc[nH]2)ncn1 97096945 MMGRRNAMZJGJLZ-UHFFFAOYSA-N 232.287 1.858 0 40 BDAB CC[C@H](CCO)NC(=O)c1ccc(C)cc1 84733401 AWMUIUFJLJFLPP-GFCCVEGCSA-N 221.300 1.886 0 40 BDAB CC[C@@H](CCO)NC(=O)c1ccc(C)cc1 84733397 AWMUIUFJLJFLPP-LBPRGKRZSA-N 221.300 1.886 0 40 BDAB CCCNC(=O)[C@H](C)Sc1ncc[nH]1 79004737 HJARYKIEGCZODA-ZETCQYMHSA-N 213.306 1.417 0 40 BDAB Cc1ccc([C@H]2C[C@@H]2C(=O)NCCCO)s1 79111943 XFJSWRFEADTAAW-UWVGGRQHSA-N 239.340 1.659 0 40 BDAB CC(C)(CNc1nc2ccccc2o1)C(N)=O 95951825 MBQARILTRAZRMN-UHFFFAOYSA-N 233.271 1.751 0 40 BDAB CCC(=O)NC1(C(=O)O)Cc2ccccc2C1 95969968 LJWMIEAOWKDBPV-UHFFFAOYSA-N 233.267 1.135 0 40 BDAB Cc1cc(OC(F)F)c(C(N)=O)s1 74686319 RDRVTHQJTKVAEN-UHFFFAOYSA-N 207.201 1.757 0 40 BDAB COCCNC1(C(=O)NCC2CC2)CCCC1 85937529 BHBBNOTZHGEMRF-UHFFFAOYSA-N 240.347 1.061 0 40 BDAB CCOC(=O)c1nc2cc(OC)ccc2[nH]1 26896749 CAJQEGGGYFNMCW-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB CC(C)[C@@]1(C(=O)O)CC[C@](C)(C(=O)O)O1 3846258 LZIXTQVXBKQFGI-NXEZZACHSA-N 216.233 1.120 0 40 BDAB biogenic Clc1ccc(CO[C@@H]2CCNC2)cn1 72203545 SPRPETUKPIJACY-SECBINFHSA-N 212.680 1.614 0 40 BDAB C[C@@H](CN)Oc1cccc(C(F)(F)F)n1 217583912 BDWACPHQEMCMSE-LURJTMIESA-N 220.194 1.826 0 40 BDAB C[C@@]1(/C=C\c2ccccc2)NC(=O)NC1=O 31739278 AGKQFBXNWZXORY-KRZKBDHCSA-N 216.240 1.298 0 40 BDAB COCCN1C[C@@H](C)C(=O)Nc2ccccc21 72488255 AGQGGTVZLCQTDL-SNVBAGLBSA-N 234.299 1.728 0 40 BDAB N[C@@H](CO)c1ccc(Br)c(F)c1 72198743 HRUSBMMNOMBWAV-QMMMGPOBSA-N 234.068 1.580 0 40 BDAB Nc1c(C(=O)O)cnn1-c1cccc(F)c1 41234532 KUHBYGONDIYODB-UHFFFAOYSA-N 221.191 1.292 0 40 BDAB COc1ccc(CN2CCN[C@H](C)CC2)cc1 49661001 CFCMHELKVQNTLH-GFCCVEGCSA-N 234.343 1.879 0 40 BDAB O=C(O)c1ccc(OCC2CCNCC2)nc1 40447890 CZICASLHHWZKRQ-UHFFFAOYSA-N 236.271 1.158 0 40 BDAB CC(C)n1nccc1NC(=O)[C@H]1CCCCN1 132316788 OWRBVGMMCTXGCW-SNVBAGLBSA-N 236.319 1.545 0 40 BDAB Cc1cc(CN)ccc1[C@@H]1CNC(=O)C1 199775713 QVNSIWBLVKUFED-JTQLQIEISA-N 204.273 1.057 0 40 BDAB CCS(=O)(=O)Oc1cccc2cccnc12 45929174 KVEJLKGJLSGPLA-UHFFFAOYSA-N 237.280 1.963 0 40 BDAB CCOC(=O)Cc1cc(F)ccc1OC 49815112 LGJVKRHUMCIISS-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB CC(C)n1cc(CNCCN(C)C)cn1 226645206 MQKDGZBJPAYXLS-UHFFFAOYSA-N 210.325 1.115 0 40 BDAB C[C@](O)(CNC(=O)NCc1ccccc1)C1CC1 62021802 UVSZFXFIPRMIEY-AWEZNQCLSA-N 248.326 1.647 0 40 BDAB CN(C)C(=O)CCc1ccc2c(c1)OCCO2 40476646 JNLDNZPETIXOFJ-UHFFFAOYSA-N 235.283 1.479 0 40 BDAB C[C@@H]1NCCC[C@H]1C(=O)N1CCCCC1 87122049 HYNWCGPXMNVYNI-WDEREUQCSA-N 210.321 1.387 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)c1ccco1 83796435 LQWCHGCYBCJYDM-SECBINFHSA-N 220.228 1.722 0 40 BDAB CCNC(=O)Nc1ccc(C(=O)OC)cc1C 48115562 NBUNMGWJIDYILJ-UHFFFAOYSA-N 236.271 1.923 0 40 BDAB CN[C@H]1COc2ccc(Br)cc2C1 84789060 TZQSXAIFKBWBGR-SECBINFHSA-N 242.116 1.972 0 40 BDAB CCc1nc(C(=O)N2CC[C@]3(CCOC3)C2)c[nH]1 98019141 AHLFBKVFMWDQMM-ZDUSSCGKSA-N 249.314 1.225 0 40 BDAB Cc1cc(COc2cc(C)n(C)n2)no1 95452261 KVQSDJYRVYMRGS-UHFFFAOYSA-N 207.233 1.604 0 40 BDAB COC(=O)C1(CNC(=O)C=C(C)C)CCCC1 96444852 OSECABVUDFMGMD-UHFFFAOYSA-N 239.315 1.802 0 40 BDAB CC1=CCN(C(=O)NCc2cccnc2)CC1 95439168 FDWIHVUNSXGVMH-UHFFFAOYSA-N 231.299 1.943 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)C(C)(C)C 96524854 HJMQQCDHLRTZNJ-HTQZYQBOSA-N 207.339 1.183 0 40 BDAB O=C(CSCC1CCCC1)N1CCOCC1 97376820 ZXBDKTAZMCWJLX-UHFFFAOYSA-N 243.372 1.769 0 40 BDAB Cc1nn(C)cc1CN(C)CCCCCN 96523839 WJCMGQXEMQWWDR-UHFFFAOYSA-N 224.352 1.289 0 40 BDAB CCCn1cc(NCc2cc(C)nn2C)cn1 256051537 JNRPXXODXBJNBI-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB Cc1nc[nH]c1CN1CCOC[C@H]1c1ccn[nH]1 257216479 CUQUSYPIENVKDD-LBPRGKRZSA-N 247.302 1.015 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@@H]2[C@H]1C2(F)F 57219038 OAFFMNISYRLCSH-RQJHMYQMSA-N 234.246 1.213 0 40 BDAB O[C@@H]1CCCC[C@@H]1Nc1ncccc1F 54700926 NNYVJPBAIALHNN-VHSXEESVSA-N 210.252 1.936 0 40 BDAB CC(C)C1=NN(c2ccnn2C)C(=O)CC1 899363633 FOXILHRIQWWKNM-UHFFFAOYSA-N 220.276 1.559 0 40 BDAB CN(C)CCCNC(=O)/C=C/c1ccccc1 5342162 APHLGEOHDRWCGB-MDZDMXLPSA-N 232.327 1.768 0 40 BDAB COc1cc(OC)c(CO)cc1Cl 9280655 DFTRDABAZYFSFD-UHFFFAOYSA-N 202.637 1.850 0 40 BDAB Cn1ccc(C(=O)Nc2ccc3c(c2)OCO3)n1 11695580 VEZCQASEKXNWPH-UHFFFAOYSA-N 245.238 1.401 0 40 BDAB Cc1cc(CSCC(=O)O)n(C)n1 12398831 DYFQRTOERZGVDJ-UHFFFAOYSA-N 200.263 1.046 0 40 BDAB COc1cccc(CCNCc2cnn(C)c2)c1 12398275 QUDYNIMUWXJAAX-UHFFFAOYSA-N 245.326 1.761 0 40 BDAB N=C(N)Sc1cc(Br)c[n+]([O-])c1 16028407 LDBQZBDQPBTVRV-UHFFFAOYSA-N 248.105 1.068 0 40 BDAB Nc1ccc(N2CCNCC2)c2ccncc12 19721739 CIVPANDBEFVUOR-UHFFFAOYSA-N 228.299 1.227 0 40 BDAB c1ccc([C@H]2CN(c3ncccn3)CCO2)nc1 205699603 SMVLNVZCKPCHQO-GFCCVEGCSA-N 242.282 1.450 0 40 BDAB CC(C)CNC(=O)c1cc(C(F)(F)F)nn1C 32611038 RPVJVXVDWMSTPH-UHFFFAOYSA-N 249.236 1.825 0 40 BDAB NC(=O)CN1[C@H]2CC[C@H]1CC(=C1CC1)C2 1776009437 LJTGXKOYZILMON-QWRGUYRKSA-N 206.289 1.189 0 40 BDAB Fc1cccc(CN2CC(n3ccnn3)C2)c1 96000040 BNEZMEMVWAPLRH-UHFFFAOYSA-N 232.262 1.474 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)C1CCC(F)(F)CC1 335532655 YPWCGLIJNMROJC-RKDXNWHRSA-N 233.258 1.451 0 40 BDAB COc1ccc(F)c([C@@H]2NC(=O)CC[C@@H]2N)c1 19551249 GNRWIYIZHULJGO-JQWIXIFHSA-N 238.262 1.113 0 40 BDAB Cc1cccc(-n2cc(C(=O)O)nn2)c1 20216582 SLGDDWABRNAGHM-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro Cc1csc(CNC(=O)C2CCOCC2)n1 40490237 KIRAKTDLKWTGSH-UHFFFAOYSA-N 240.328 1.494 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CCCCNC2=O)c1 40521474 DQNFLFIYJZSBEF-LBPRGKRZSA-N 246.310 1.394 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1 19473273 UGNDVMGUDTUVJF-OCCSQVGLSA-N 246.354 1.957 0 40 BDAB COc1ccc([C@H]2NNC(=S)S2)cc1 114487 AZJYHILTGXVMQQ-QMMMGPOBSA-N 226.326 1.820 0 40 BDAB CCN(CC)CCCNC1CCN(CC)CC1 2523005 OEWCSBKCAYOACJ-UHFFFAOYSA-N 241.423 1.792 0 40 BDAB COc1ccc(/C=C/C(=O)N(C)C)cc1 1633901 XFGAKPSPVBVUQL-RMKNXTFCSA-N 205.257 1.797 0 40 BDAB CC(C)CCOC(=O)C1(O)CCCC1 1688028 QPCAMOSHLHFZLJ-UHFFFAOYSA-N 200.278 1.881 0 40 BDAB Cc1cc(N)nn1COc1cccc(F)c1 2534988 RVVAQHFIXABKHE-UHFFFAOYSA-N 221.235 1.949 0 40 BDAB Cc1ccn([C@@H](C)C(=O)Nc2cc(C)on2)n1 2776792 PHHPCGXDNBUHLU-VIFPVBQESA-N 234.259 1.688 0 40 BDAB CN1C[C@@H]2CN(Cc3ccccc3)C[C@@H](C1)C2=O 357002 QKANPQSBUFNOGL-ZIAGYGMSSA-N 244.338 1.249 0 40 BDAB C[C@@H]1CCCN1C(=O)c1ccc(CO)cc1 60249566 AFZYSVZSRFGTOZ-SNVBAGLBSA-N 219.284 1.803 0 40 BDAB COc1cccc([C@H]2CC(=O)Nc3ncnn32)c1 6407449 UXLJOGGTRKFHOH-SNVBAGLBSA-N 244.254 1.218 0 40 BDAB Nc1c(-c2ccc(Cl)cc2)ncn1N 52838113 BMFQWWWBQQVUMP-UHFFFAOYSA-N 208.652 1.500 0 40 BDAB C=Cn1nnc(NC(=O)c2ccc(Cl)cc2)n1 10119544 AGRVHBRLPHNKAC-UHFFFAOYSA-N 249.661 1.679 0 40 BDAB CCOC(=O)c1nc2c(s1)CN(C)CC2 42407151 MQNZLFYVIHQRLR-UHFFFAOYSA-N 226.301 1.308 0 40 BDAB in-vitro O=C(OC[C@@H]1CCCO1)[C@H]1C[C@H]2C=C[C@H]1C2 100042284 UBCPWLMQVDVFGE-BJDJZHNGSA-N 222.284 1.921 0 40 BDAB Nc1nnc2c(Br)cccn12 107315818 NXNLBVZQUZROLF-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB O=C(c1cc(N2CCCC2)ccn1)N1CCCC1 34458504 XUUDJPQFHOUJKC-UHFFFAOYSA-N 245.326 1.918 0 40 BDAB CCc1noc([C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1 103579059 CKDCCHBCDJEXHE-YIKMNZTOSA-N 234.255 1.622 0 40 BDAB CN(C)c1ccc(C(=O)Nc2cn[nH]c2)cc1 35237581 HXAOVROJXZQDCK-UHFFFAOYSA-N 230.271 1.728 0 40 BDAB CCc1nc(CN2CCC(CN)CC2)cs1 44513485 BDZIMXUZMGTGOM-UHFFFAOYSA-N 239.388 1.876 0 40 BDAB in-vitro C[C@@H](NCCN(C)C)[C@@H]1C[C@@H]2CCCCN2C1 22863011 ZLWXLJFFWVRCEU-MCIONIFRSA-N 239.407 1.401 0 40 BDAB COCCNC(=O)CCNc1ccccc1 58377596 WBFNAXOOSRPVNC-UHFFFAOYSA-N 222.288 1.251 0 40 BDAB Cc1noc(C)c1CCC(=O)N=c1[nH]cc[nH]1 70155896 PSFVJCFVBKZEMU-UHFFFAOYSA-N 234.259 1.008 0 40 BDAB COc1cc(=O)n(C)c2cc(N(C)C)ccc12 2482749 QDMMJNKNTHFMOY-UHFFFAOYSA-N 232.283 1.613 0 40 BDAB Cc1cc(C)cc(C(=O)NC[C@H](C)O)c1 12926164 RIEOKWZZXLYJKG-JTQLQIEISA-N 207.273 1.414 0 40 BDAB Cc1ccc(CNC(=O)c2cc(C)on2)cn1 49097640 BYPWYAIEGZGSIE-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB CCOC(=O)c1c(C)[nH]c(O)nc1=S 4262662 FKWPOCBDNMHKCV-UHFFFAOYSA-N 214.246 1.330 0 40 BDAB in-vitro COc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 4241701 FQHFMERRNRYSDS-WDEREUQCSA-N 221.256 1.083 0 40 BDAB O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)n1cccn1 6343030 OSMWZCZLRCBONG-DTWKUNHWSA-N 220.228 1.190 0 40 BDAB CC(C)c1cc(C(=O)NC2CCOCC2)on1 70788956 PUORQBLQJMAARZ-UHFFFAOYSA-N 238.287 1.707 0 40 BDAB Cc1noc(C)c1CNC(=O)c1cccn1C 67757795 ZGFBQBCKRYGHHO-UHFFFAOYSA-N 233.271 1.560 0 40 BDAB C[C@@H]1CCCN(C(=O)OC[C@H]2CCCCN2)C1 92742877 LXTDAXNZJDWCHV-VXGBXAGGSA-N 240.347 1.997 0 40 BDAB Nc1nnc(-c2ccc3c(c2)CCC3)o1 19410692 FVVBLLBPORFECO-UHFFFAOYSA-N 201.229 1.808 0 40 BDAB in-vitro CCCC[C@@H](COC)NC(=O)NC(C)C 71914617 RIKGGSWKQOWHBH-JTQLQIEISA-N 216.325 1.899 0 40 BDAB CCC[C@@H](CC(=O)O)NC(=O)[C@H](C)CC 97022274 FRWYLLBYNMMSFW-BDAKNGLRSA-N 215.293 1.792 0 40 BDAB C[C@H]1C[C@H](OC(=O)COC2CCCC2)C(=O)O1 84686046 ANDJKRYSMKNNDN-WPRPVWTQSA-N 242.271 1.193 0 40 BDAB Cc1ccc(S(=O)(=O)N(C)C)c(F)c1 98009476 GJIGXBONCSOSTK-UHFFFAOYSA-N 217.265 1.384 0 40 BDAB O=Cc1cn(-c2ccc(F)c(Cl)c2)nn1 85272265 PUVYYKRBWGZANM-UHFFFAOYSA-N 225.610 1.872 0 40 BDAB in-vitro O=C(O)c1cc(F)c(-n2cccn2)c(F)c1F 98210499 UCCFAGMFTYSQGG-UHFFFAOYSA-N 242.156 1.988 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccc(C=O)[nH]2)C1 75104643 DWYPUTSXCYIFEU-SECBINFHSA-N 220.272 1.699 0 40 BDAB CCC(=O)Nc1ccc(N2CCOCC2)c(N)c1 20154025 SICKEWLMFAMIDU-UHFFFAOYSA-N 249.314 1.454 0 40 BDAB CCN1C=NS(=O)(=O)c2ccccc21 6918327 XKVSQENHPXZFLV-UHFFFAOYSA-N 210.258 1.244 0 40 BDAB Cc1n[n+](C)c2n1N=C(c1ccccc1)CS2 27300552 PLHVJUSWPJLWAT-UHFFFAOYSA-N 245.331 1.374 0 40 BDAB O=C(O)c1cc(=O)[nH]c2c(F)c(F)ccc12 67172049 CFJOHXWBJDFYEJ-UHFFFAOYSA-N 225.150 1.505 0 40 BDAB CC(C)C(=O)N1CCC(NCC2CC2)CC1 37142679 GYKZTFNHXPMLCN-UHFFFAOYSA-N 224.348 1.633 0 40 BDAB COC(=O)c1c2c(c(C)c3c1[C@H](C)C3=O)C(=O)C2 3847845 LCBROXFHJCPERX-LURJTMIESA-N 244.246 1.820 0 40 BDAB biogenic O=C1CC[C@H]2NCC[C@H]2N1c1ccccc1 306125712 CZDSLJXNDFCLSL-VXGBXAGGSA-N 216.284 1.544 0 40 BDAB Oc1nnc2c(c1C(F)(F)F)CCOC2 1535541721 DXCFGVUJMOJKOQ-UHFFFAOYSA-N 220.150 1.274 0 40 BDAB Cc1cc(N2CCCCC2)nc(C(=O)O)n1 211464803 VODSUETZZAUWLA-UHFFFAOYSA-N 221.260 1.474 0 40 BDAB Nc1ncc2c(n1)C[C@@H](C(F)F)CC2=O 217648529 PXRYADGXKNQEKW-SCSAIBSYSA-N 213.187 1.069 0 40 BDAB CC(C)CCNC(=O)Cn1cccc1C=O 72331885 VHDWPWLDTYZDRV-UHFFFAOYSA-N 222.288 1.463 0 40 BDAB C[C@H](c1cnccn1)N1CCCC[C@@H]1CO 72203883 FSSCFFPPZZZSSI-GHMZBOCLSA-N 221.304 1.384 0 40 BDAB O=C1NC(=O)[C@@H](Cc2cccc(F)c2)S1 218823233 MORFHAZZHYKTTG-MRVPVSSYSA-N 225.244 1.720 0 40 BDAB C[C@@H]1CN(C)[C@H](C)C[C@H]1NCCc1ccccn1 36907787 LXSCDXAHRNDHAW-UMVBOHGHSA-N 247.386 1.942 0 40 BDAB OCCOCc1ccc(Br)cc1 38885114 LLQTUWZOWFAZCE-UHFFFAOYSA-N 231.089 1.958 0 40 BDAB COC(=O)c1cc(=O)c2cc(N)ccc2o1 34490423 VELUONZHLNMWHI-UHFFFAOYSA-N 219.196 1.162 0 40 BDAB biogenic CC(C)Oc1nn(C)c(C(=O)O)c1Cl 218293111 WWPBQZFYTCNHHU-UHFFFAOYSA-N 218.640 1.559 0 40 BDAB CN1CC[C@]1(CCCc1ccccn1)C(=O)O 72344344 JPSACJKIYDYSIB-CYBMUJFWSA-N 234.299 1.563 0 40 BDAB N[C@@H](CC(=O)O)Cc1cc(F)ccc1F 74476881 DUIVDEIRNDVPPF-MRVPVSSYSA-N 215.199 1.309 0 40 BDAB CON(C)C(=O)c1ccc2ncccc2c1 70158288 QWFSFNKADLAQGG-UHFFFAOYSA-N 216.240 1.868 0 40 BDAB CC(C)Cn1nnc(C(=O)O)c1Cl 214492803 QKBHVYOWDXQBQP-UHFFFAOYSA-N 203.629 1.286 0 40 BDAB CNc1nnc(COCc2ccccc2)o1 521396974 ACJQFVWJQKHCKO-UHFFFAOYSA-N 219.244 1.828 0 40 BDAB CCS(=O)(=O)N(C)c1ccc(F)cc1 70227249 JEKBPOSCHLZVQC-UHFFFAOYSA-N 217.265 1.612 0 40 BDAB O=C(O)Cc1ccccc1CN1CCOCC1 89065451 GOSVNXMOCBVLPW-UHFFFAOYSA-N 235.283 1.146 0 40 BDAB COC(CN1CCOCC2(CCCC2)C1)OC 225453341 AXJBIVWYICNEPA-UHFFFAOYSA-N 243.347 1.498 0 40 BDAB O=C(O)c1ccc(=O)n(CC(F)(F)F)c1 43672114 ZZUYTXHBEZZMHR-UHFFFAOYSA-N 221.134 1.109 0 40 BDAB C[C@@H]1[C@@H](N)C(=O)N1c1ccc(Cl)cc1 225776333 AJYLZROFYYOHFL-HZGVNTEJSA-N 210.664 1.402 0 40 BDAB CC(C)n1cc(CNCc2cnn(C)c2)cn1 226242249 NTRWIDRXPQONBO-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB COC(=O)c1ccccc1CO[C@@H]1CCNC1 42782948 WSXXILVLRJMBIB-LLVKDONJSA-N 235.283 1.352 0 40 BDAB O=C(O)CCN1CCCCSCC1 225802183 UYLUNIGAMCCIPQ-UHFFFAOYSA-N 203.307 1.290 0 40 BDAB Cc1ccc(CNC(=O)c2cn(C)cn2)cc1 84150356 JMXNWMFYHUTUCG-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB CCc1cc([C@H]2CNC(=O)C2)ccc1N 199778083 RVWVPNKEGKEZHY-SNVBAGLBSA-N 204.273 1.435 0 40 BDAB O=C(O)c1ccccc1[C@@H]1NC2(CCC2)NC1=O 90661502 YXSMEPFANLLALV-JTQLQIEISA-N 246.266 1.026 0 40 BDAB COC1(c2cnn(CC3CC3)c2)CCNCC1 96525699 OBXFFOKYYGIJMD-UHFFFAOYSA-N 235.331 1.518 0 40 BDAB CC1(COc2ccc(CN)cc2)COC1 98214160 WVOVKUKCMAGXKL-UHFFFAOYSA-N 207.273 1.561 0 40 BDAB CC1(COc2ccc(C=O)cc2)COC1 96515709 TVPLECCGPYYBNK-UHFFFAOYSA-N 206.241 1.914 0 40 BDAB COC(=O)c1cc2ccc(C)cc2[nH]c1=O 144906452 PWSMEFPMCJZIGF-UHFFFAOYSA-N 217.224 1.623 0 40 BDAB CCOC(=O)c1nc(-c2ccccn2)[nH]c1C 95935728 VPYKSYODIIPSCQ-UHFFFAOYSA-N 231.255 1.957 0 40 BDAB CC(=O)N1CCOc2ccc(C(=O)O)cc2C1 96517145 YPRPJTKBRJIHKN-UHFFFAOYSA-N 235.239 1.126 0 40 BDAB CO[C@@H]1CN(Cc2cncnc2)CC[C@H]1C 249160679 JDULLGWROWRSSQ-ZYHUDNBSSA-N 221.304 1.333 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(Cc1ccccn1)C2 247958721 PQIYTLICRPBMHP-CYBMUJFWSA-N 248.326 1.461 0 40 BDAB Cc1nc(-c2cc[nH]n2)cc([C@@H]2CCNC2)n1 257211787 CAJUSJOKGTZAJQ-SECBINFHSA-N 229.287 1.252 0 40 BDAB O=C(Cc1cccnc1)N1CCC=C(F)C1 273155092 ZOQBJGMJZGGQFM-UHFFFAOYSA-N 220.247 1.710 0 40 BDAB O=c1c2ccccc2c(O)nn1C12CC(C1)C2 634624856 SOFYSAZZDSYQOW-UHFFFAOYSA-N 228.251 1.611 0 40 BDAB C/C=C/C(=O)N1CCC(Oc2cnccn2)CC1 90677917 FWWWQHUPZLOMII-NSCUHMNNSA-N 247.298 1.423 0 40 BDAB COc1ccccc1NC(=O)n1ccnc1 1671924 COXKXSMKOSMQPE-UHFFFAOYSA-N 217.228 1.972 0 40 BDAB CO[C@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C1 585669959 DUZSBLQOTMZVAN-AGGWVSIMSA-N 245.275 1.143 0 40 BDAB CC[C@@](C)(O)CNC(=O)Nc1ncccc1C 58282534 RLVFVURRYPJPIE-GFCCVEGCSA-N 237.303 1.673 0 40 BDAB COC[C@@H](C)NC(=O)N(C)Cc1cc(C)on1 65449325 DPYAMMIUJRPQON-MRVPVSSYSA-N 241.291 1.159 0 40 BDAB CC[C@@H](C)[C@H](CO)N1C(=O)c2ccccc2C1=O 96308455 JSNQKOOQZZKVLB-SKDRFNHKSA-N 247.294 1.690 0 40 BDAB COC(=O)[C@H](C)CN(C)c1ncc(Cl)cn1 96483123 FVZUHIYGCBQRGQ-SSDOTTSWSA-N 243.694 1.375 0 40 BDAB CC(C)Cn1ccn(CC2CCC2)c(=O)c1=O 1888834767 STKAWRBQEGZJOO-UHFFFAOYSA-N 236.315 1.466 0 40 BDAB C/C(C(=O)O)=C1/OC(=O)c2ccccc21 5017683 FLGWTULNUFEXOJ-TWGQIWQCSA-N 204.181 1.673 0 40 BDAB NCC(=O)Nc1ncc(Cc2ccccc2)s1 4540091 YLYCNBBTCKLBGZ-UHFFFAOYSA-N 247.323 1.631 0 40 BDAB Cn1ccnc1SC(=O)C(F)(F)F 5387407 RBVUSIJZQLGDFP-UHFFFAOYSA-N 210.180 1.601 0 40 BDAB CCN1C[C@H](C(=O)O)C(=O)c2ccc(C)nc21 12359051 BTWKIULTHOSUDJ-VIFPVBQESA-N 234.255 1.113 0 40 BDAB O=C(O)[C@H](CCc1ccccc1)N1CCOCC1 16973086 KALGYFCOYGLQTH-ZDUSSCGKSA-N 249.310 1.405 0 40 BDAB c1ccc([C@@H]2N=N[C@@]3(NN2)c2cccnc23)nc1 19170494 JIOMCZIZFLEVFF-RYUDHWBXSA-N 238.254 1.250 0 40 BDAB N=C(N)CS(=O)(=O)c1ccc(Cl)cc1 200446561 CJVRFGLEEHFWBX-UHFFFAOYSA-N 232.692 1.050 0 40 BDAB CC(C)N1C[C@H](C(=O)Nc2ccccc2)CC1=O 810480 UUIXVWMYOQUBNM-LLVKDONJSA-N 246.310 1.882 0 40 BDAB Cc1csc2c(N)ncc(C(=O)O)c12 953109789 KCKUNASANQWYHY-UHFFFAOYSA-N 208.242 1.885 0 40 BDAB CN(C(=O)Cn1ncccc1=O)C1CCCCC1 38536456 ZAYSUKYMVCBWEY-UHFFFAOYSA-N 249.314 1.034 0 40 BDAB CC(=O)N1CCCN(Cc2cc(C)no2)CC1 40475980 PYBJCBTWBJYBPW-UHFFFAOYSA-N 237.303 1.037 0 40 BDAB OC[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 77989057 JKLUKVHATSDXCO-VIFPVBQESA-N 232.287 1.167 0 40 BDAB F[C@@H]1COC[C@H]1Nc1ncnc2ccsc12 585297669 IDYZWFFWWZXRSF-HTRCEHHLSA-N 239.275 1.840 0 40 BDAB CNC(=O)c1cc(NC[C@H]2CCCO2)ccn1 35121884 UANOLWSXCWMXBE-SNVBAGLBSA-N 235.287 1.032 0 40 BDAB C[C@H](OCC(F)(F)F)C(=O)N1CCCC1 40092823 IFGZTRCSXXPBQW-ZETCQYMHSA-N 225.210 1.576 0 40 BDAB O=C(O)c1cccc(NC(=O)c2ccno2)c1 151365 QBMMJAQLERTXMD-UHFFFAOYSA-N 232.195 1.625 0 40 BDAB O=C(O)c1ccc(-c2ncccn2)s1 20357771 STGNGJREZGFXOT-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@@H]1CCCN1 37022729 NCJWFUVOHXYXCM-QWRGUYRKSA-N 210.321 1.530 0 40 BDAB CNC1=Nc2ccccc2C(=O)N2CSC[C@H]12 1649445 DNKYEJKYWUELHY-SNVBAGLBSA-N 247.323 1.465 0 40 BDAB COC(=O)[C@H]1O[C@H]1c1ccc2c(c1)OCO2 1699605 NWSJMUCMPCFBOB-UWVGGRQHSA-N 222.196 1.028 0 40 BDAB CNc1ncnc2c1ncn2[C@@H]1CCCO1 2044398 OUULBUMDMLYBTI-ZETCQYMHSA-N 219.248 1.177 0 40 BDAB O=C1NCCN[C@@H]1c1ccccc1C(F)(F)F 51924971 UNNPWQGMNWCJJY-SECBINFHSA-N 244.216 1.466 0 40 BDAB in-vitro CC(C)CNC(=O)C(=O)NCCC1CCCC1 6326197 ZBVWBHHKFVRBJS-UHFFFAOYSA-N 240.347 1.455 0 40 BDAB COc1ccc(C(=O)N2CCOCC2)cc1 493371 NQXDFSXYFLBDHX-UHFFFAOYSA-N 221.256 1.168 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCCC1 52858252 PTSVDXUHLDGDTF-TXEJJXNPSA-N 224.348 1.872 0 40 BDAB CCN1CCN(CC[C@H]2CCCNC2)CC1 51918914 SVNWUWKSUKFMLK-CYBMUJFWSA-N 225.380 1.014 0 40 BDAB Cc1noc(NC(=O)[C@@H]2CC=CCC2)n1 42702633 VQIFGCFISWZCGP-MRVPVSSYSA-N 207.233 1.673 0 40 BDAB O=C(O)c1c[nH]c2ncc(C3CC3)nc12 115943783 LHRBDEPERGLABP-UHFFFAOYSA-N 203.201 1.534 0 40 BDAB O=C(Nc1cccnc1)c1csnn1 1403380 BMPOTTGEAIJOJW-UHFFFAOYSA-N 206.230 1.185 0 40 BDAB O=C(O)CNC(=O)c1ccc(OC(F)F)cc1 3183868 NDKDJMUOTXPECB-UHFFFAOYSA-N 245.181 1.102 0 40 BDAB CCCn1ccc(=O)n(C(C)(C)C)c1=O 3161454 CNODPHJJEZJACG-UHFFFAOYSA-N 210.277 1.175 0 40 BDAB COCC(=O)NC[C@@H](C)c1ccccc1 44867167 RFOUUTSKUMVGMT-SNVBAGLBSA-N 207.273 1.553 0 40 BDAB C[C@@H](NCCC(=O)O)[C@H](O)c1ccccc1 2124317 DDGBWYKIAUAJAT-SKDRFNHKSA-N 223.272 1.173 0 40 BDAB biogenic Cc1noc(C)c1CC(=O)N1CCOC[C@@H]1C 44912639 MVQVGSAURCNQOV-QMMMGPOBSA-N 238.287 1.081 0 40 BDAB COC[C@@H](C)NC(=O)CCNc1ccccc1 58306187 SMLZZJZTGHWPKX-LLVKDONJSA-N 236.315 1.640 0 40 BDAB CC[C@H](C)NC(=O)[C@@H]1Cc2ccccc2O1 12926399 RQYPADVVCZBPRL-CABZTGNLSA-N 219.284 1.905 0 40 BDAB Cc1cc(C)n(-c2ccc(CO)cc2)n1 4206961 HROWBOXYWTWPCS-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB in-vitro CN(Cc1ccsc1)c1ccc2nnnn2n1 14135087 FRGQVBMHYUVHDJ-UHFFFAOYSA-N 246.299 1.217 0 40 BDAB C[C@H]1CCCN[C@H]1CNC(=O)OC(C)(C)C 70907151 AYNCOHNAZBUURJ-UWVGGRQHSA-N 228.336 1.899 0 40 BDAB in-vitro CC(C)CC(=O)N1CCN(c2ncccn2)CC1 5906992 WGJAOGQJGHWXMU-UHFFFAOYSA-N 248.330 1.171 0 40 BDAB CO[C@H]1c2ccccc2C(=O)N1C[C@@H]1CCCO1 9553953 QAVVPOAUUGGEFP-HZMBPMFUSA-N 247.294 1.966 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)OC1CCCC1 71843895 ACJCWESSMFSMIZ-ONGXEEELSA-N 239.315 1.635 0 40 BDAB CN(C)S(=O)(=O)N(C1CCCC1)C1CC1 71844479 NCHARJIBQRZVCK-UHFFFAOYSA-N 232.349 1.200 0 40 BDAB Cc1ocnc1CNC(=O)Cc1ccc(O)cc1 95450880 YJYGOUOOUMASTK-UHFFFAOYSA-N 246.266 1.548 0 40 BDAB Cc1ccc(CCCC(=O)NCC(=O)O)cc1 98125960 ULMVBIKTOWNHDW-UHFFFAOYSA-N 235.283 1.519 0 40 BDAB CCO[C@@H]1C[C@H]1C(=O)NCc1cc(C)no1 95957154 LVJPCJHCXNTKJU-NXEZZACHSA-N 224.260 1.024 0 40 BDAB CCN[C@](C)(C(=O)O)c1c(F)cccc1F 37181457 WRFJLWZFERNNFT-NSHDSACASA-N 229.226 1.874 0 40 BDAB CC(C)C(=O)Nc1ccc(-n2cnnc2)cc1 72229783 HTFSGDRRYOIROX-UHFFFAOYSA-N 230.271 1.862 0 40 BDAB Cn1nccc1COc1ccccc1N 72209526 NTMYDFHFWQFTJT-UHFFFAOYSA-N 203.245 1.581 0 40 BDAB CC(=O)N1CCC[C@@H]1c1nccc(C)n1 72348475 CBIKVSLUDAZBNL-SNVBAGLBSA-N 205.261 1.468 0 40 BDAB CN1CCC(C(=O)NCc2cccnc2)CC1 74707341 ODEQLRVSSOOHGZ-UHFFFAOYSA-N 233.315 1.040 0 40 BDAB CCN(CC(=O)O)Cc1ccccc1F 32012461 ZLNXCTKXWKRRDM-UHFFFAOYSA-N 211.236 1.732 0 40 BDAB Cc1c([C@@H](C)[C@H](C)O)cc(O)c(C(=O)O)c1O 35455054 UHEOCPAMGZSLMB-FSPLSTOPSA-N 240.255 1.589 0 40 BDAB biogenic,in-vitro CC[C@H](C)[C@H](NCc1cnc(C)nc1)C(=O)O 218752548 BHRVIWOFBZJKIJ-KWQFWETISA-N 237.303 1.374 0 40 BDAB COc1nc(-c2ccccn2)sc1C(=O)O 218268801 NDMFLQHLFRHPIY-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(C)=O 222742421 KPTXIJMSCTXRMY-SNVBAGLBSA-N 234.299 1.170 0 40 BDAB CCS(=O)(=O)Oc1ccc(C)cc1 45929159 RQDFQXZVZMFNEW-UHFFFAOYSA-N 200.259 1.724 0 40 BDAB Nc1nnc2c(C(F)(F)F)cccn12 228963063 NASYGSULRSSFDR-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB COCc1c(Br)cnn1C 223648354 DKVGWJPGRFFHAX-UHFFFAOYSA-N 205.055 1.329 0 40 BDAB NC(=O)c1ccc(O[C@H]2CCSC2)nc1 225714901 HVLGRHBDOIVYIN-QMMMGPOBSA-N 224.285 1.065 0 40 BDAB Cc1oc([C@@H](N)C(=O)O)cc1Br 85392525 TXHAQBMLDIRGEK-ZCFIWIBFSA-N 234.049 1.435 0 40 BDAB CNC(=O)CCN1CCC(F)(F)[C@H](C)C1 336008451 KGCZRHXQAQZPTI-MRVPVSSYSA-N 220.263 1.100 0 40 BDAB NC(=O)CC1CCN(C[C@H]2CCCCO2)CC1 48025389 SZRZIBIJMKLZIL-GFCCVEGCSA-N 240.347 1.143 0 40 BDAB CC(C)(CO)NC(=O)c1ccc(Cl)c(F)c1 95994404 GXUZXQBQAWMWLB-UHFFFAOYSA-N 245.681 1.980 0 40 BDAB CCOC(Cn1c(C)cc(O)cc1=O)OCC 242495700 GMRFDMFXLPYFPQ-UHFFFAOYSA-N 241.287 1.261 0 40 BDAB Sc1nnc2c(n1)N[C@H]1C=CC=C[C@H]21 256055029 YVLAVLBMQRCIKG-WDSKDSINSA-N 204.258 1.164 0 40 BDAB O=C1CCCC[C@@H]1NC(=O)C(F)(F)F 253179928 CKJGDJAUGAQYLT-YFKPBYRVSA-N 209.167 1.177 0 40 BDAB CCCNCc1ccn(CC(F)(F)F)n1 256052750 OMOOUDJHJWYCAK-UHFFFAOYSA-N 221.226 1.945 0 40 BDAB COC(=O)c1nc(Br)sc1N 95635284 ZUZZOMNVTBAESU-UHFFFAOYSA-N 237.078 1.274 0 40 BDAB in-vitro Oc1c2c(nc3c(F)ccc(F)c13)CCNC2 85345681 HKZGUGVKUQBHQQ-UHFFFAOYSA-N 236.221 1.864 0 40 BDAB NC(=O)NCC1(CC(=O)O)CCCCC1 49816868 LILWSZNSXIHZCT-UHFFFAOYSA-N 214.265 1.080 0 40 BDAB CCOc1ccc(-c2n[nH]cc2CN)cc1 86442675 GOQIEFMARLGUBY-UHFFFAOYSA-N 217.272 1.934 0 40 BDAB CCC(=O)NC1CN(C(=O)OC(C)(C)C)C1 95348144 ZNFRYCYZXHGNPN-UHFFFAOYSA-N 228.292 1.132 0 40 BDAB in-vitro CO/C([O])=C1/CN(C(=O)OC(C)(C)C)CCN1 1560406606 HKTAKNOGWASIEH-UHFFFAOYSA-N 243.283 1.073 0 40 BDAB C[C@H](C(=O)O)[C@@H]1Nc2ccccc2NC1=O 5354853 GBZUOJQTBDVDKV-RCOVLWMOSA-N 220.228 1.140 0 40 BDAB C[S@@](=O)(=S)OCc1ccccc1 166717526 VWGMLICGELEWLM-LBPRGKRZSA-N 202.300 1.494 0 40 BDAB Oc1cc([C@H]2CCCCN2)nc2ccnn12 258987795 VVMXLPRUISJTSV-MRVPVSSYSA-N 218.260 1.250 0 40 BDAB CC(C)(C)c1cn2nc(C(=O)O)ccc2n1 34181572 BJMUQCTUQKLSBV-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@@H]1COCCO1 40088328 IGHBFYGPEWBUMC-JTQLQIEISA-N 225.219 1.180 0 40 BDAB FC(F)(F)c1cccc(OC2COC2)n1 585654232 FLLRDPIJBVPVRU-UHFFFAOYSA-N 219.162 1.878 0 40 BDAB NCC1CCN(C(=O)/C=C/c2ccco2)CC1 44512795 KLHPAOVARAHLGV-ONEGZZNKSA-N 234.299 1.490 0 40 BDAB CCOc1ccc(N)cc1C(=O)N1CCCC1 20155795 PGEDAVGXUBYVJO-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB O=C(Nc1ccncc1F)c1cscn1 95975724 AOSSWIYBOPELBJ-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB C[C@H](OCC(F)(F)F)C(=O)NCC1CC1 40093895 ZXJZSHXQEXTSRZ-LURJTMIESA-N 225.210 1.480 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]2O 100133069 FIPZGKLMWFRNLL-BRPSZJMVSA-N 213.277 1.234 0 40 BDAB in-vitro C=CC(=O)N1CCCC[C@H]1CCC(=O)O 50922121 HUGPJWITGDQGDH-VIFPVBQESA-N 211.261 1.418 0 40 BDAB Cc1ccc(F)cc1NC(=O)N[C@H](C)CO 40525981 UNGXFEQOSYLAMQ-MRVPVSSYSA-N 226.251 1.636 0 40 BDAB COc1ccc2c(c1)cc1n2CCn2nnnc2-1 199608 CJMJLKOCHKBRCH-UHFFFAOYSA-N 241.254 1.317 0 40 BDAB C[C@H](C(=O)O)n1ccc(C(F)(F)F)n1 2537063 ZCDVKVBJBHRXQO-SCSAIBSYSA-N 208.139 1.548 0 40 BDAB in-vitro CC(C)(C)C(=O)NCCCn1cccn1 45936553 KJZGSBXHVDUINJ-UHFFFAOYSA-N 209.293 1.436 0 40 BDAB CN(C)c1ncnc2c1ncn2[C@H]1CCCO1 1677273 XSEDKZHYABHAFH-MRVPVSSYSA-N 233.275 1.201 0 40 BDAB CC[C@@]1(C)SC(C)(C)N[C@H]1C(=O)O 1690116 GRVWFFDJJFDJJR-IMTBSYHQSA-N 203.307 1.681 0 40 BDAB c1ccc2c(CC3=NCCN3)noc2c1 1865723 MTWLXNPDEBJDBW-UHFFFAOYSA-N 201.229 1.372 0 40 BDAB CCCC[C@@]1(C2CCCC2)NC(=O)NC1=O 2042046 TWEOQXFVSJKBQQ-LBPRGKRZSA-N 224.304 1.945 0 40 BDAB O=C(O)c1cccc(CNC(=O)[C@H]2CCOC2)c1 40929845 JEXCFILPSSMVRD-NSHDSACASA-N 249.266 1.038 0 40 BDAB Cc1cc(SCCN2CCOCC2)ncn1 32534981 GSONTVGDXRIZBR-UHFFFAOYSA-N 239.344 1.209 0 40 BDAB CC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)C 32904099 XQKBBUIPNNDZEZ-ZJUUUORDSA-N 226.320 1.112 0 40 BDAB CC(C)N1CCN(c2ccnc(C3CC3)n2)CC1 110128458 JVQNRBOAALPMHI-UHFFFAOYSA-N 246.358 1.884 0 40 BDAB Cn1c(=O)c(N=O)c(O)c2ccccc21 100501082 SWILGTNSMYMWFX-UHFFFAOYSA-N 204.185 1.642 0 40 BDAB C[C@@H]1C[C@H]1NC(=O)Cc1cccc(N)c1 52923715 PQHZXCJKPHAVTG-LDYMZIIASA-N 204.273 1.336 0 40 BDAB O=C(Nc1ncccc1O)c1cccnc1 22263262 UKZXJIYOULIHEL-UHFFFAOYSA-N 215.212 1.435 0 40 BDAB COc1cc2oc(=O)ccc2c(O)c1OC 12153646 KCPNDUHAXDHRKX-UHFFFAOYSA-N 222.196 1.516 0 40 BDAB biogenic O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(O)cc1 101086010 XGZDHPODGNQHAX-VXGBXAGGSA-N 243.262 1.848 0 40 BDAB O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1 50913193 RENDIPWTRHVRMG-UHFFFAOYSA-N 231.251 1.394 0 40 BDAB COCCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 105754830 JPPHMMSYANDSSF-GARJFASQSA-N 211.305 1.575 0 40 BDAB Cn1cnnc1SC1CCC(N)CC1 55143741 MJTPZAOWSDZJFS-UHFFFAOYSA-N 212.322 1.177 0 40 BDAB c1cc(-c2ccc(-n3cncn3)cc2)[nH]n1 1390290 LGWTZLVQLHCHRT-UHFFFAOYSA-N 211.228 1.657 0 40 BDAB CONC(=O)COc1cccc2ccccc12 17821645 OMRMWBRVJRSJAR-UHFFFAOYSA-N 231.251 1.896 0 40 BDAB NNCCc1cccc(Br)c1 50040300 QMIIZTQJPWARDU-UHFFFAOYSA-N 215.094 1.455 0 40 BDAB Cc1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1C 25383203 RRJPGKIRXPVXQU-SECBINFHSA-N 235.287 1.299 0 40 BDAB Cc1ccsc1C(=O)N1CC[C@@H](O)C1 61704527 PANYDEAFOFBTLE-MRVPVSSYSA-N 211.286 1.263 0 40 BDAB Cc1cnccc1NC(=O)c1nccnc1N 107357185 KZPKLGQTYNHKSO-UHFFFAOYSA-N 229.243 1.015 0 40 BDAB CCCCOCC(O)COCCCC 1696866 ABSDZQDZDHJMPX-UHFFFAOYSA-N 204.310 1.981 0 40 BDAB in-man S=C(S)N1CCN(C(=S)S)CC1 1691707 PNKGVPLMWAEASD-UHFFFAOYSA-N 238.428 1.033 0 40 BDAB O=C(O)c1cc2c(=O)n3ccccc3nc2s1 3260103 XRKODIKJABCNFA-UHFFFAOYSA-N 246.247 1.607 0 40 BDAB Cc1cc(C(F)(F)F)c(C(N)=O)c(N)n1 57218494 XUJCWZXLWVSFRW-UHFFFAOYSA-N 219.166 1.090 0 40 BDAB in-vitro NCC(=O)Nc1c(Cl)cccc1Cl 1843758 HHUFLAVESWRHIP-UHFFFAOYSA-N 219.071 1.891 0 40 BDAB O=C(O)C[C@H](CNC(=O)C1CC1)c1ccccc1 62702188 JCSQXHRKFAULGG-GFCCVEGCSA-N 247.294 1.771 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)CCCCCN 64219636 XREMTGLZTIREIM-SECBINFHSA-N 216.325 1.175 0 40 BDAB C[C@@H](CC(=O)O)n1ccc(C(F)F)n1 408715912 GQMNPUYAJLOBJU-YFKPBYRVSA-N 204.176 1.856 0 40 BDAB CSc1ccc(NC(=O)N[C@H](C)CO)cc1 58412201 LFFHRAKQCLITNK-MRVPVSSYSA-N 240.328 1.911 0 40 BDAB CCCCC[C@H](C)NC(=O)N[C@@H](C)C(=O)OC 2436975 VGFJZRAXKGDASL-UWVGGRQHSA-N 244.335 1.816 0 40 BDAB COc1ccc2c(c1)OCC[C@H](CN(C)C)C2=O 62623564 OJBNMYOXGBPZSA-SNVBAGLBSA-N 249.310 1.838 0 40 BDAB CCc1ccc(NC(=O)[C@@H](C)NC(C)=O)cc1 13019352 OCMRDPUORDJDGZ-SECBINFHSA-N 234.299 1.712 0 40 BDAB NC(=S)Nc1nccc(-c2ccccc2)n1 22126312 BTDPRUXLLCWZPZ-UHFFFAOYSA-N 230.296 1.799 0 40 BDAB COCCOCC(=O)NCc1ccc(C)s1 49059799 RQQNDCFAMRPDRU-UHFFFAOYSA-N 243.328 1.336 0 40 BDAB N[C@H]1CCN(c2c(F)cccc2F)C1=O 49648003 QSOYENTVGXAPRH-QMMMGPOBSA-N 212.199 1.029 0 40 BDAB in-vitro C[C@@]1(c2cc(F)ccc2F)NC(=O)NC1=O 4205621 BDTLPGKPKUCRQK-JTQLQIEISA-N 226.182 1.019 0 40 BDAB in-vitro O=C(NCC1CCCC1)C1CCOCC1 65538973 MZIHOCVLFRLJDH-UHFFFAOYSA-N 211.305 1.719 0 40 BDAB CCN(C(=O)c1cccc(C(N)=O)c1)C1CC1 65539466 VYAAUYIQVZOQJY-UHFFFAOYSA-N 232.283 1.410 0 40 BDAB COc1ccc(-c2[nH]nnc2C(=O)O)cc1 20417345 UYJCXNJKPQPJGX-UHFFFAOYSA-N 219.200 1.179 0 40 BDAB CC[C@H]1Oc2ccc(C(C)=O)cc2NC1=O 19772992 SQWVSKWJPNDSPY-SNVBAGLBSA-N 219.240 1.999 0 40 BDAB CC(C)[C@H]1CN(C(=O)[C@@H]2CCCO2)CCS1 98014032 MOVSMZIWFDDGFD-WDEREUQCSA-N 243.372 1.765 0 40 BDAB CC1(C)OC[C@H](CNC(=O)c2ccoc2)O1 79107384 QATNPCVWAWRIGF-VIFPVBQESA-N 225.244 1.161 0 40 BDAB COCc1cccc(NCN2C(=O)CCC2=O)c1 408718627 LPKVQKKMLLTEPV-UHFFFAOYSA-N 248.282 1.351 0 40 BDAB CC(C)O[C@@H](CN)c1ccc2c(c1)OCCO2 62711782 QMQPWQOBJDKJJU-ZDUSSCGKSA-N 237.299 1.883 0 40 BDAB C[C@@H]1COCCN1C(=O)c1ccc(N)cc1 35773363 FKBXLYBUXDRHNJ-SECBINFHSA-N 220.272 1.130 0 40 BDAB CC(C)c1cc(C(=O)O)nc(N2CCCC2)n1 33465368 KBXCBSMBKBYQAR-UHFFFAOYSA-N 235.287 1.898 0 40 BDAB CC[C@@H](N)c1cnc(N2CCNCC2)cc1C 72223584 POEYSSLIKSJDJL-GFCCVEGCSA-N 234.347 1.209 0 40 BDAB COc1cc(Cl)cc(CO)c1OC(C)=O 216771235 JJQPNWIZGDWZRX-UHFFFAOYSA-N 230.647 1.766 0 40 BDAB COC(=O)C1=C(C)c2cc3c(cc2C1)OCO3 72226057 CMNKNIBSVLOMMR-UHFFFAOYSA-N 232.235 1.918 0 40 BDAB CCOC(=O)N(CC)[C@]1(C)CCS(=O)(=O)C1 217368099 CVJBWYJWJSZTAJ-SNVBAGLBSA-N 249.332 1.042 0 40 BDAB CNc1nccnc1[C@H]1CCCN1C(C)=O 72381477 JKSHLSXYNBNSSL-SECBINFHSA-N 220.276 1.202 0 40 BDAB O=C(CCN1CCOCC1)c1ccccc1O 33872441 IFCMPBPUODFUNU-UHFFFAOYSA-N 235.283 1.297 0 40 BDAB in-man C[C@H](N)C(=O)N(C1CC1)[C@H](C)c1ccccn1 79421831 LLNYCCIGAWZCIQ-VHSXEESVSA-N 233.315 1.481 0 40 BDAB O=Cc1cnc2c(-c3ccccn3)cnn2c1 34781571 LQNHVJUOHXRZDM-UHFFFAOYSA-N 224.223 1.604 0 40 BDAB COc1cc(N)ccc1-c1ccc(C(N)=O)o1 73640413 BYCFCYYTAXOXJF-UHFFFAOYSA-N 232.239 1.636 0 40 BDAB CO[C@@H]1CCN(Cc2sc(C)nc2C)C1 336495786 VTQJWDLOFMGFAL-SNVBAGLBSA-N 226.345 1.981 0 40 BDAB O=S(=O)(O)CCCCC(F)(F)F 80529809 SEUCKDVLNXZVMR-UHFFFAOYSA-N 206.185 1.607 0 40 BDAB C/C=C/C1=NN[C@H]2CC(C)(C)CC(=O)[C@@H]12 228934858 NJTSKLYRRVLZHT-JOEPOWSHSA-N 206.289 1.896 0 40 BDAB Cc1nn(-c2ncccc2Cl)nc1N 89261675 BBLVSTSALSCPDL-UHFFFAOYSA-N 209.640 1.206 0 40 BDAB CCCN(CC(=O)O)c1nc(C)ns1 83647457 JINTVGPGMRYXQM-UHFFFAOYSA-N 215.278 1.148 0 40 BDAB c1cc(CN2CCNCC2)n(C2CC2)c1 82639944 NDCDWDAVCDWYGP-UHFFFAOYSA-N 205.305 1.228 0 40 BDAB C[C@H]1C[C@H](CN)N(C(=O)OC(C)(C)C)C1 238438858 SPAFVSZOQQYHLU-DTWKUNHWSA-N 214.309 1.591 0 40 BDAB Cc1ccoc1C(=O)N[C@@H]1CCO[C@H]1C 95449689 GQSPOBFRSAOATQ-DTWKUNHWSA-N 209.245 1.495 0 40 BDAB COc1cc(Br)ncc1O 238460908 ZJBPQCJCWDVYFY-UHFFFAOYSA-N 204.023 1.558 0 40 BDAB CC[C@@H](C)n1nccc1CNCc1ccnn1C 256054592 WXMJDNMAQNERGU-LLVKDONJSA-N 247.346 1.877 0 40 BDAB Cn1cnnc1[C@@H]1CCCN1c1ccc(F)cn1 252500216 SPKSCBUTHXJRFT-JTQLQIEISA-N 247.277 1.691 0 40 BDAB CCCCc1c(C)nn2cnnc2c1O 616567820 BUEAXSNNZPUSNM-UHFFFAOYSA-N 206.249 1.481 0 40 BDAB Cc1c(N)cccc1S(=O)(=O)C1CC1 1083807079 ZBKUOYDLAVUQFQ-UHFFFAOYSA-N 211.286 1.513 0 40 BDAB COC(=O)OCCOCC(F)(F)F 1083809871 YWTFMHTYMMOPBK-UHFFFAOYSA-N 202.128 1.348 0 40 BDAB O=S1CCN(c2ncnc3ccccc23)CC1 69596953 PSHCEFMVXQFARC-UHFFFAOYSA-N 247.323 1.199 0 40 BDAB O=C1C[C@H](CO)CN1Cc1cccc(Cl)c1 70053593 YVASJBKIHITARD-JTQLQIEISA-N 239.702 1.681 0 40 BDAB O[C@@H](CNCc1ccc2c(c1)OCCO2)C1CC1 71300483 PAYJDNXMDARTJG-LBPRGKRZSA-N 249.310 1.318 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CN[C@]2(C)C1 238210053 ODUCJWIZYUPUQF-LDYMZIIASA-N 212.293 1.215 0 40 BDAB COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@H]1[C@@H]1C=C[C@H]21 11990760 TZIBSCPYGCMVKB-WAODVVSYSA-N 248.278 1.183 0 40 BDAB COc1ccccc1NC(=O)c1cnco1 169956748 CLFSUUSBUXVACT-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB O=Cc1cc(O)cc(Br)c1O 20281836 WKZWBCVHXZRSHP-UHFFFAOYSA-N 217.018 1.673 0 40 BDAB in-vitro CCC(CC)(CNC1CSC1)OC 388240220 QKIWPEVOTWEJTK-UHFFFAOYSA-N 203.351 1.897 0 40 BDAB CC(C)NC(=O)[C@H]1CCCN(c2cnccn2)C1 32777773 FQMFYSYAJKEGLP-NSHDSACASA-N 248.330 1.218 0 40 BDAB C1CCC(N2CCO[C@]3(CCCNC3)C2)CC1 96049051 JLDMPYWQDGDBRT-AWEZNQCLSA-N 238.375 1.774 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](OCC(=O)O)C1 23508832 MUEXFKAYCPIYPF-MRVPVSSYSA-N 245.275 1.097 0 40 BDAB O=C(NC[C@H]1CCCO1)C(Cl)(Cl)Cl 5494901 BYQNTQKJMWQRBO-RXMQYKEDSA-N 246.521 1.652 0 40 BDAB CCOC(=O)NCCC(=O)N1CCCCC1 40088289 VKHAVQNSYVUTBS-UHFFFAOYSA-N 228.292 1.135 0 40 BDAB Cc1cc(Cn2nnc3ccccc3c2=O)on1 31077630 CNTAXVXHFJAJJV-UHFFFAOYSA-N 242.238 1.136 0 40 BDAB O=C(NCCN1CCCCC1)c1ccoc1 40534246 GEEXFHQIIICOJP-UHFFFAOYSA-N 222.288 1.495 0 40 BDAB CCC(=O)N1CCN(C(C)=O)[C@@H]1c1ccccc1 115553 XCUQKYCLJBVVGO-AWEZNQCLSA-N 246.310 1.786 0 40 BDAB CC(=O)[C@H]1Oc2ccccc2O[C@@]1(C)O 248642 GDSDPMYRUYMNCT-GHMZBOCLSA-N 208.213 1.124 0 40 BDAB CCOC(=O)[C@H](C)OC(=O)c1ccccc1 1664436 LPPNDZSYOHMWQY-VIFPVBQESA-N 222.240 1.795 0 40 BDAB CCNC(=O)O[C@H](C)[C@H](O)c1ccccc1 1709769 YJSDPHAHXARWPS-KOLCDFICSA-N 223.272 1.855 0 40 BDAB CC(=O)N1N=C(N)S[C@@]1(C)c1ccccc1 310018 FRTKRAYLCPSCAN-NSHDSACASA-N 235.312 1.684 0 40 BDAB CC[C@H]1CN(C(=O)Nc2cc(C)on2)CCO1 32779460 IZFDAWFNWUDHMP-VIFPVBQESA-N 239.275 1.626 0 40 BDAB CCOC(=O)C[C@@H]1NCCc2[nH]ccc21 100905808 OGEZBHZJNPISEC-JTQLQIEISA-N 208.261 1.155 0 40 BDAB CC(=O)Oc1ccc2nonc2c1OC(C)=O 500014 UNXPXHXEFFPZQI-UHFFFAOYSA-N 236.183 1.073 0 40 BDAB CCCc1cc(C(=O)NCCCCOC)[nH]n1 47018249 QKRFHJYBUMLVPD-UHFFFAOYSA-N 239.319 1.519 0 40 BDAB C[C@@H](NC(=O)c1ccn(C)n1)[C@H]1C[C@H]2CC[C@H]1C2 102585641 ANPHWNBZBUNESB-NOOOWODRSA-N 247.342 1.975 0 40 BDAB CN[C@H](C(=O)OC)c1cc(F)ccc1F 37447719 RYFNDOUCPLCYIA-VIFPVBQESA-N 215.199 1.398 0 40 BDAB biogenic,in-vitro CC12C[C@@H]3C[C@@H](C1)CC(NS(C)(=O)=O)(C3)C2 101375764 UGKGJYBOURDDHV-JYBOHDQNSA-N 243.372 1.895 0 40 BDAB O=S1(=O)C(Cl)=C(O)c2ccccc21 104038745 HUNFOFVKNFYWHG-UHFFFAOYSA-N 216.645 1.897 0 40 BDAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCNC1 34939010 UVDVBUWYEJTZRA-MRVPVSSYSA-N 239.706 1.673 0 40 BDAB in-vitro C[C@H](N[C@H](C)c1cccc(F)c1)C(N)=O 35138844 CVTKIOHIGNNRSY-SFYZADRCSA-N 210.252 1.350 0 40 BDAB COc1cc(C(=O)C=O)cc(OC)c1OC 1726880 OWONHIWZFXFPFS-UHFFFAOYSA-N 224.212 1.094 0 40 BDAB NCCc1ccc2c(c1)OC(F)(F)O2 44396888 AGMABRJZFQHALP-UHFFFAOYSA-N 201.172 1.509 0 40 BDAB in-vitro CCOCC(=O)Nc1ccc2c(c1)OCO2 2069567 ZFFGXFCKHJIPCG-UHFFFAOYSA-N 223.228 1.390 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCCO2)cn1 27332027 CTFCCPQUTNBXML-SECBINFHSA-N 222.244 1.208 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1nccnc1N 44915734 GLQCJQWAXYHJDR-QMMMGPOBSA-N 246.270 1.013 0 40 BDAB Cc1cccc(C)c1OCC(=O)N1CCC1 12919902 DORXRDLQMMAXFD-UHFFFAOYSA-N 219.284 1.915 0 40 BDAB CCn1ccc(=O)n(Cc2ccccc2C)c1=O 12927311 AACSGGFZUVWLKB-UHFFFAOYSA-N 244.294 1.387 0 40 BDAB Cc1c(C(=O)NC(C)C)[nH]c2c1C(=O)CCC2 12971267 YGGZTQKVVXQPPB-UHFFFAOYSA-N 234.299 1.980 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1ccccc1=O 12938471 KUGNVSJKKCNPEA-NEPJUHHUSA-N 248.326 1.543 0 40 BDAB CCOC(=O)c1ccc(C(=O)O)nc1C 13013677 AEIKVEPDWZNINS-UHFFFAOYSA-N 209.201 1.265 0 40 BDAB in-vitro Cc1nn2cc(-c3ccccc3)nc2[nH]c1=O 13118302 UZAFRHFIXAKVPM-UHFFFAOYSA-N 226.239 1.393 0 40 BDAB CNCCN(C)C(=O)c1cc(F)ccc1C 69801649 RRRRIFKFRKJGMA-UHFFFAOYSA-N 224.279 1.426 0 40 BDAB C[C@H](C(=O)Nc1ccccc1)N1CCC[C@H](O)C1 39486823 AKXYYNFUQNOOGH-YPMHNXCESA-N 248.326 1.470 0 40 BDAB C[C@H](Nc1cn[nH]c(=O)n1)c1ccccc1 4370207 IDBAUXOHYUIHKO-QMMMGPOBSA-N 216.244 1.338 0 40 BDAB CCC(C)(C)C(=O)N1CCC(C(=O)OC)CC1 5501067 XZJXCCYJJLDEMI-UHFFFAOYSA-N 241.331 1.834 0 40 BDAB COCCCNC(=S)Nc1ccc(C)cn1 5638213 VIJHMVGTFUBVDS-UHFFFAOYSA-N 239.344 1.713 0 40 BDAB Cc1ccc(S(=O)(=O)N=S(C)C)cc1 4976379 XXOIGDFCELVFFJ-UHFFFAOYSA-N 231.342 1.745 0 40 BDAB Cc1ccc(Nc2nncc(O)n2)cc1C 5932019 OAMGKXQDHFLHPI-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB COC(=O)c1ccc(CNc2ncccn2)cc1 9256157 DCGMAVMKRIYBBH-UHFFFAOYSA-N 243.266 1.875 0 40 BDAB CCCc1nnnn1Cc1cc(C)ccc1OC 68068772 SAXYBEZDSRMILP-UHFFFAOYSA-N 246.314 1.991 0 40 BDAB O=c1[nH]c2c(Cl)ccc(Cl)c2c(=O)o1 26463338 CTMWWMXXWKUCKR-UHFFFAOYSA-N 232.022 1.788 0 40 BDAB O=C(OCC(F)(F)F)N1CCOCC1 9494328 IXSSSPRZNUGFRT-UHFFFAOYSA-N 213.155 1.018 0 40 BDAB in-vitro Cc1nsc(N2CCC3(CC2)OCCO3)n1 96427315 NFUBTDYRIFPOHM-UHFFFAOYSA-N 241.316 1.190 0 40 BDAB C[C@@H]1CCC[C@@H](C)C1NC(=O)C(=O)NC1CC1 72290195 QCJOWFKSHUNYIQ-RKDXNWHRSA-N 238.331 1.206 0 40 BDAB CCN(C)C(=O)NCCCOC(C)C 84760761 OHISDUQUURIZIR-UHFFFAOYSA-N 202.298 1.463 0 40 BDAB CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 66351341 YYLFOQRAQOJJDD-RKDXNWHRSA-N 215.293 1.624 0 40 BDAB OCc1cnnn1Cc1ccccc1Cl 62284796 CKOXURNDTCULQG-UHFFFAOYSA-N 223.663 1.472 0 40 BDAB O=C(O)c1cccc(O[C@@H]2CCNC2)c1 36142121 IEHDFKDPQMSFBK-SNVBAGLBSA-N 207.229 1.126 0 40 BDAB O=C(O)c1cn(Cc2ccccc2)ccc1=O 70453996 JBMRABMPACHUDW-UHFFFAOYSA-N 229.235 1.595 0 40 BDAB COCCN(CC(=O)OC)[C@H]1C=CCCC1 79311705 RVBIZFJHWGOZEW-NSHDSACASA-N 227.304 1.217 0 40 BDAB NCCNc1nncc(N2CCCC2)c1Cl 217513997 NPLVVDLGLXGWLJ-UHFFFAOYSA-N 241.726 1.101 0 40 BDAB NCc1cncn1Cc1ccc2c(c1)OCO2 76678133 BZSUDTVJIURRKQ-UHFFFAOYSA-N 231.255 1.119 0 40 BDAB CCCC[C@@H]1C[C@@H](OCCOCC)CN1 217862057 RYGWORIXCFPDHY-VXGBXAGGSA-N 215.337 1.960 0 40 BDAB Cc1nc([C@H]2CCCN2)cc(N2CCCC2)n1 72386397 QRHRAXOUPPTIIL-LLVKDONJSA-N 232.331 1.810 0 40 BDAB CC(C)(C)C(=O)NCCN1CCCCC1 32578359 LNDOZVBXZUPHEQ-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB Cc1cnn(CC(=O)NCc2ccc(C)n2C)c1 79042742 PEFFQTNTMJJTMB-UHFFFAOYSA-N 246.314 1.155 0 40 BDAB CC1(C)[C@@]2(C)CC[C@]1(C(=O)O)C(=O)CC2=O 217629405 DXZCMWVICIMLIQ-NWDGAFQWSA-N 224.256 1.426 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1COCCN 79390613 YRLRLQNQBWSUMZ-SNVBAGLBSA-N 244.335 1.361 0 40 BDAB Cn1ncc2c1NC(=O)C[C@H]2c1cccnc1 66091710 RYYFXUIVOOAMLU-VIFPVBQESA-N 228.255 1.289 0 40 BDAB CCN1CCC[C@@]1(C)c1nc(C)cc(N)n1 72388335 LRUWZYRVALINMH-LBPRGKRZSA-N 220.320 1.698 0 40 BDAB COc1cccc(CN(CCO)C2CC2)c1 48065104 VXVMVSNKXCWBEO-UHFFFAOYSA-N 221.300 1.652 0 40 BDAB O=C(NC1CC1)c1cnc2n1CCCC2 89764686 VPRACNQVRYLVLT-UHFFFAOYSA-N 205.261 1.112 0 40 BDAB O=C(OCC[C@@H]1CCCCN1)c1ccncc1 42768315 GUZALBXUKMEQBD-LBPRGKRZSA-N 234.299 1.771 0 40 BDAB CC(C)(C)NC(=O)c1cnc2n1CCCC2 89661570 JGFBLXJHZRTIQV-UHFFFAOYSA-N 221.304 1.748 0 40 BDAB C[C@H]1CCCCN1c1nc(N)nc(Cl)n1 42783598 MOCIDGCPSDMNAN-LURJTMIESA-N 227.699 1.486 0 40 BDAB Cc1ncccc1NC(=O)[C@H](N)C(C)C 85727768 YOVVKGUCMCNURM-SNVBAGLBSA-N 207.277 1.312 0 40 BDAB COCCCN(CCN)Cc1cccs1 96523719 HDHAOUXJDGZMRL-UHFFFAOYSA-N 228.361 1.545 0 40 BDAB C[C@H]1SCCN(C(=O)c2cnsn2)[C@@H]1C 95398519 ZAUCTJUTQHLCII-RNFRBKRXSA-N 243.357 1.504 0 40 BDAB COCc1nc(C)cc(N2CCCO2)n1 96502644 HXWMOOPVDDMUAU-UHFFFAOYSA-N 209.249 1.073 0 40 BDAB N[C@H](c1ccccc1)C(F)(F)P(=O)(O)O 95887361 XTVXSSGYDBSAMT-SSDOTTSWSA-N 237.142 1.457 0 40 BDAB CC[C@@](Cl)([C@H](C)O)S(=O)(=O)CC 96520775 INELHIOZHHOREX-BQBZGAKWSA-N 214.714 1.147 0 40 BDAB CCOC(=O)C[C@H](C(OC)OC)C(F)(F)F 96509641 KGPREEOXNBWOCN-ZCFIWIBFSA-N 244.209 1.737 0 40 BDAB O=C1CCC[C@@H]2NC[C@@H](c3ccccc3)[C@@H]2N1 248011020 VQVPWKVKPQWWHG-OBJOEFQTSA-N 230.311 1.411 0 40 BDAB CCc1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)o1 62119082 OQIUVULSMBSONZ-MRVPVSSYSA-N 237.255 1.389 0 40 BDAB COC(=O)C1=C(O)CCCCC=C1C(=O)O 256162330 VUNPGDYKIOUPFQ-UHFFFAOYSA-N 226.228 1.557 0 40 BDAB COC1CC(Oc2ccc(F)cc2C(N)=O)C1 629381326 BRGXCODJHZRJPK-UHFFFAOYSA-N 239.246 1.481 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccncc2)[C@H]1CN 70176108 PEORCEXUPLLNEP-PWSUYJOCSA-N 233.315 1.281 0 40 BDAB O=C(N[C@H]1CCC[C@@H](C(=O)O)C1)c1ccco1 70553799 PNRHECSUHBYHNA-BDAKNGLRSA-N 237.255 1.653 0 40 BDAB O=C(NCC[C@@H](O)C1CC1)Nc1ccccc1 77108647 NTYMJTNBQCOJFW-GFCCVEGCSA-N 234.299 1.969 0 40 BDAB CC1(C)NN2C(=O)O[C@@]3(C)CC[C@@H]1[C@@]23C 98299 WVBJXKMGVCVNFF-BKDNQFJXSA-N 210.277 1.663 0 40 BDAB CC[C@@H]1CN(C(=O)c2cccs2)CCO1 40497504 NCCDJFVDFYSEFV-SECBINFHSA-N 225.313 1.999 0 40 BDAB NC(=O)CN1CCC[C@H]1C[C@H](O)c1ccccc1 76107704 WJNMEYBFTFSXPO-STQMWFEESA-N 248.326 1.060 0 40 BDAB CS(=O)(=O)N(Cc1cccs1)C1CC1 70226084 NMSMYGVMMBHOAS-UHFFFAOYSA-N 231.342 1.672 0 40 BDAB CN(CCc1ccncc1)CCN1CCOC1=O 89346510 DDWRTYWTVUTXPR-UHFFFAOYSA-N 249.314 1.008 0 40 BDAB C/C=C(/C)C(=O)N1CCC[C@@H]([C@@H](C)N)C1 156541466 YSCOJTNVPYCWEG-MTUFZTHRSA-N 210.321 1.538 0 40 BDAB CCNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN 5650414 UVKUMJGXPDEXSQ-YPMHNXCESA-N 218.300 1.039 0 40 BDAB in-vitro COC(OC)[C@H]1CC=CCC[C@@H]1C(=O)O 5760590 NIBCDSVXZYFEEN-IUCAKERBSA-N 214.261 1.662 0 40 BDAB NC1=NCc2c(sc3c2CCCC3)N1 5847279 FTEAYADMPFNPKQ-UHFFFAOYSA-N 207.302 1.867 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(C(=O)O)cc1 35185411 WDIDVZPFDYZOEP-QMMMGPOBSA-N 221.256 1.913 0 40 BDAB c1nc(NC2CCCCC2)cc(-n2cncn2)n1 1888853522 TYNOMEFTZSLQLQ-UHFFFAOYSA-N 244.302 1.802 0 40 BDAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ncccn1 1001330 GLFHVTXLZKMYMA-BDAKNGLRSA-N 247.254 1.082 0 40 BDAB O=C(O)C12CCCC(C(=O)O)(CCC1)C2 136307 KUBJDQUNHZDRBS-UHFFFAOYSA-N 212.245 1.886 0 40 BDAB COc1cccc(C(=O)N2CCCCC2)n1 82301271 LZWVIKVQZOHNFK-UHFFFAOYSA-N 220.272 1.716 0 40 BDAB COc1ncc(Cl)c(C)c1C(=O)O 59689062 UXGQMOASUWTWJN-UHFFFAOYSA-N 201.609 1.750 0 40 BDAB CCCCC[C@H](C)NC(=O)[C@H]1CC(=O)N(C)C1 46121822 NSRUVOGCTGDABU-QWRGUYRKSA-N 240.347 1.550 0 40 BDAB COC(=O)N[C@H]1CCC(=O)N1Cc1ccccc1 1610158 MXEFWJVCPHTBPF-LLVKDONJSA-N 248.282 1.491 0 40 BDAB CCCCNC(=O)n1nnc2ccccc21 1730231 BFRVBUAPJYIVOK-UHFFFAOYSA-N 218.260 1.789 0 40 BDAB CC(=O)OC[C@@H](OC(C)=O)c1ccccc1 2048316 WCYRXMRSUIXKRC-GFCCVEGCSA-N 222.240 1.854 0 40 BDAB Nc1ccn(COc2ccccc2F)n1 2534877 IQLMQLSWUVANAV-UHFFFAOYSA-N 207.208 1.641 0 40 BDAB OCC[C@@H](NC[C@@H]1C[C@H]2C=C[C@H]1C2)C1CC1 101543768 YNDLPRWMRBRGIW-DOERSZECSA-N 221.344 1.949 0 40 BDAB O=C(Nc1ccccc1)Nc1n[nH]c(S)n1 6927555 SOTIKNGVYITNDH-UHFFFAOYSA-N 235.272 1.737 0 40 BDAB CCNC(=O)c1ccc(N2CCOCC2)cc1 7505046 UGCFBOMUHZBHEY-UHFFFAOYSA-N 234.299 1.273 0 40 BDAB CCONC(=O)c1ccc2ccccc2n1 32848242 ZQTPLPMKWWINFK-UHFFFAOYSA-N 216.240 1.916 0 40 BDAB Cc1ncsc1C(=O)N1C[C@H](C)OC[C@H]1C 46745891 WZKZXPGFBFKVSX-SFYZADRCSA-N 240.328 1.701 0 40 BDAB CCOCCN(C[C@@H](C)C(=O)O)C(=O)C(C)C 89986960 SXFOXJDBPAYBBD-SNVBAGLBSA-N 245.319 1.228 0 40 BDAB O=C(Cc1cccc(O)c1)N1CCSCC1 42417996 SELZGBXLEHOOBC-UHFFFAOYSA-N 237.324 1.510 0 40 BDAB CN1CCC(CCNCc2cncn2C)CC1 105454136 GSSCINYURSPMRG-UHFFFAOYSA-N 236.363 1.242 0 40 BDAB COc1ccccc1C(=O)c1ncco1 43210551 CIKHOJDZEPDTNZ-UHFFFAOYSA-N 203.197 1.914 0 40 BDAB CC[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1nnc[nH]1 106915969 RSPLRGITACONAA-MMWGEVLESA-N 248.330 1.808 0 40 BDAB CCOC(=O)/C=C1/Nc2cc(C)ccc2OC1=O 101158340 JXSJSUDHDQEVBH-JXMROGBWSA-N 247.250 1.773 0 40 BDAB O=C(COc1ccc(F)cc1)Nc1cn[nH]c1 35237443 WKZIEKGFZDRPPS-UHFFFAOYSA-N 235.218 1.566 0 40 BDAB CCOc1ccc([C@@H](O)CN)cc1OCC 59700224 MHZKJOSBJYJMHA-JTQLQIEISA-N 225.288 1.476 0 40 BDAB c1coc(-c2csc(CN3CCNCC3)n2)c1 26423650 CFJMOAYDTVRJIV-UHFFFAOYSA-N 249.339 1.808 0 40 BDAB COCCOc1ccc(NC(=O)N(C)C)cn1 57506734 MEVNGAPOECUHTF-UHFFFAOYSA-N 239.275 1.200 0 40 BDAB COc1nccn(-c2ccc(C)c(F)c2)c1=O 10272732 ZOFPMULCKFYIJX-UHFFFAOYSA-N 234.230 1.689 0 40 BDAB Nc1ccc(C(=O)NC2CCOCC2)cc1 36308317 NZWVECKCACDQSL-UHFFFAOYSA-N 220.272 1.178 0 40 BDAB in-vitro OC1CN(c2ncnc3c2oc2ccccc23)C1 68902848 DTCPVUSXOPWIQB-UHFFFAOYSA-N 241.250 1.557 0 40 BDAB O=C(O)[C@H](O)c1cc(F)c(F)c(F)c1 62720641 IKLGRHFMGVKLEN-SSDOTTSWSA-N 206.119 1.222 0 40 BDAB Cc1c(Cl)c(=O)n2c(=O)c(Cl)c(C)n12 4106125 KFPXZZNCTKCXSW-UHFFFAOYSA-N 233.054 1.121 0 40 BDAB COC(=O)Cc1cc(F)nc(Br)c1 307153676 CSGUUQWFDCVWFI-UHFFFAOYSA-N 248.051 1.699 0 40 BDAB CCNC(=O)CSc1nnc(C(C)C)o1 6843211 DWIDCIXKOJCTSJ-UHFFFAOYSA-N 229.305 1.421 0 40 BDAB Cc1cnn(CCNCc2noc(C3CC3)n2)c1 69976381 SSJVEZWGZBKSJB-UHFFFAOYSA-N 247.302 1.242 0 40 BDAB COC(=O)CCC(=O)c1cc(F)ccc1O 82724514 ISDXFYCDDXHTBH-UHFFFAOYSA-N 226.203 1.667 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)[C@H]1CC=CCC1 19438163 PJUQXOAKQPTOKA-QWRGUYRKSA-N 237.299 1.808 0 40 BDAB COC(=O)[C@]1(c2ccccc2)CCNC1 79047982 NOZPVSPICUEDBC-GFCCVEGCSA-N 205.257 1.091 0 40 BDAB in-vitro Cc1cccc(C(=O)N2CCCNCC2)c1 19679934 IBXDPKVPNFWIDO-UHFFFAOYSA-N 218.300 1.431 0 40 BDAB in-vitro Cc1ccc(N2C[C@@H](CN)OC2=O)cc1 19669043 XVUWQPJEQJZHGA-SNVBAGLBSA-N 206.245 1.279 0 40 BDAB Ic1ccn2ccnc2c1 72267256 LXPYXLTZQOLCIZ-UHFFFAOYSA-N 244.035 1.939 0 40 BDAB COC(=O)[C@H]1CCCCN1C1CCCC1 97054160 BOPFMTGEJBATKF-LLVKDONJSA-N 211.305 1.957 0 40 BDAB in-vitro CC(C)[C@H]1CC[C@H](C)CCN1CC(N)=O 71910203 VKVMQLRLDFGMLU-WDEREUQCSA-N 212.337 1.618 0 40 BDAB CC(C)Cc1noc([C@@H]2CC[C@@H](CN)O2)n1 87044400 XMDKKIHTNGEEAZ-IUCAKERBSA-N 225.292 1.447 0 40 BDAB CC[C@](NC(=O)c1ccoc1)(C(N)=O)C(C)C 97081646 SGSCQXQFGIWLHU-GFCCVEGCSA-N 238.287 1.300 0 40 BDAB CCOCCCC(=O)N1CCN(C)[C@H](C)[C@@H]1C 95458097 JKGLJGFKJNTKNN-NEPJUHHUSA-N 242.363 1.354 0 40 BDAB O=C(C1CC1)N1CC[C@]2(CCn3ccnc32)C1 306124123 BGSMDVFNUSYMQH-CYBMUJFWSA-N 231.299 1.167 0 40 BDAB COC(=O)[C@@H]1CN([C@H]2C=CCCC2)C[C@@H](C)O1 89496866 JQUOXGJBBYPQAR-WOPDTQHZSA-N 239.315 1.357 0 40 BDAB C[C@H]1CSC(S[C@H](C)C(N)=O)=N1 89522574 OCIRASJWGBMTRC-CRCLSJGQSA-N 204.320 1.085 0 40 BDAB C[C@H](NC1CCNCC1)c1ccccn1 38040650 CDUJSRKGPBLLBY-JTQLQIEISA-N 205.305 1.484 0 40 BDAB COCc1cc(NCc2nocc2C)ncn1 1515968358 CTCDYJAYSNONSL-UHFFFAOYSA-N 234.259 1.532 0 40 BDAB C[C@@H](NC(=O)c1ccccn1)[C@H]1CCCCN1 521398759 KIIYYEIZGLYRJE-GHMZBOCLSA-N 233.315 1.342 0 40 BDAB COc1cccc2c1OC[C@H]2CC(=O)O 32190097 YBXAMIJYESDTBM-SSDOTTSWSA-N 208.213 1.646 0 40 BDAB O=C1NCC[C@H](Cc2ccccc2)[C@H]1F 35572098 CUPUEPQAZUIWQA-GHMZBOCLSA-N 207.248 1.703 0 40 BDAB Cc1ccc(CN(CC(=O)O)N=O)cc1 31636871 LHLOZDRHLKUFFW-UHFFFAOYSA-N 208.217 1.563 0 40 BDAB CS(=O)(=O)N1CCC(c2cccs2)CC1 75157059 ROUSEKWQTJYWPT-UHFFFAOYSA-N 245.369 1.887 0 40 BDAB CCOC(=O)c1c(C)nn2c(C)cc(C)nc12 38701013 MDALOPBDBHXOCY-UHFFFAOYSA-N 233.271 1.831 0 40 BDAB CCOC(=O)c1ccc(OC[C@@H]2CCNC2)cc1 38580851 QNUWRKPXOKSTET-LLVKDONJSA-N 249.310 1.852 0 40 BDAB CCn1nc(C)c([C@H]2COCCN2)c1C 217457261 YMZDBLOVCRWVTE-SNVBAGLBSA-N 209.293 1.181 0 40 BDAB CCC[C@@H]1C[C@@H](O)CN1CCOCC 217877282 GPEHGFXDSBXEBE-GHMZBOCLSA-N 201.310 1.258 0 40 BDAB C[C@@H](CNC(=O)OC(C)(C)C)CC(=O)O 39094039 FNYRVJJDNPAVSS-SSDOTTSWSA-N 217.265 1.622 0 40 BDAB in-vitro CC(=O)N1CCC[C@@H]1c1ccnc(N(C)C)n1 72187747 ILOQCGUXKWCQNE-LLVKDONJSA-N 234.303 1.226 0 40 BDAB Cn1nc(Br)c2cc(N)cnc21 215585171 XYQFIDWZIHADDH-UHFFFAOYSA-N 227.065 1.313 0 40 BDAB Cc1nn(C)cc1CNCc1ccn(C(C)C)n1 123648270 AXGJQXPGHZULJP-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB COCCN1CCC[C@@H](c2cc[nH]n2)C1 72357044 ONRMONHXZDWTEG-SNVBAGLBSA-N 209.293 1.236 0 40 BDAB CCc1ncc(C(=O)O)c(N2CCCCC2)n1 49469147 ICEHVCXEYZDCIC-UHFFFAOYSA-N 235.287 1.728 0 40 BDAB COC(=O)[C@]1(N)C[C@H]1c1c[nH]c2ccccc12 218160194 ZPFJLVMSVXBDKW-GWCFXTLKSA-N 230.267 1.526 0 40 BDAB CCOc1cccc([C@@](C)(NC)C(=O)O)c1 85395073 ZYEKAIKWJMHQNV-GFCCVEGCSA-N 223.272 1.605 0 40 BDAB Cc1ccccc1[C@H](C)N1CCNC(=O)CC1 89689145 IEUSMYFMUWTXRD-LBPRGKRZSA-N 232.327 1.878 0 40 BDAB O=S(=O)(O)C1=NC2=CC=CC=C[C@H]2S1 44784063 AHVYWSHTKOWQIK-SSDOTTSWSA-N 229.282 1.356 0 40 BDAB COc1ccc(C)cc1N(C)[C@@H](C)C(=O)O 225001241 QAOSRBIEJBUJJK-VIFPVBQESA-N 223.272 1.913 0 40 BDAB O=C(c1cccc(-n2cncn2)c1)N1CCCC1 89780904 VHDLFMFXDYUPOD-UHFFFAOYSA-N 242.282 1.503 0 40 BDAB NC(=O)CCc1ncc(-c2ccc(F)cc2)o1 48405564 FRVAHFCDRWBUMD-UHFFFAOYSA-N 234.230 1.899 0 40 BDAB CCOC(=O)C[C@@H]1CCCO[C@H]1OCC 85397158 HULPERZOWKQZMO-GXSJLCMTSA-N 216.277 1.729 0 40 BDAB O=C(NCC1CC1)c1cc2c([nH]c1=O)CCC2 49551275 VBFLHNIMEAUBNV-UHFFFAOYSA-N 232.283 1.003 0 40 BDAB CCCNC(=O)c1cnc(C2CC2)nc1C 222559706 KHTJEDVLPHPQEC-UHFFFAOYSA-N 219.288 1.802 0 40 BDAB CCc1cc(N2CC[C@H](C(=O)O)C2)nc(C)n1 88759842 VVPKTMPGBQMXOU-VIFPVBQESA-N 235.287 1.258 0 40 BDAB N[C@H](CC(=O)O)Cc1ccc(F)c(Cl)c1 82546248 RKICFVYCMHSSCD-ZETCQYMHSA-N 231.654 1.824 0 40 BDAB COC[C@@H]1CCCN(C(=O)[C@@H](N)C(C)(C)C)C1 195543452 HUFCTXNUIDZTCU-GHMZBOCLSA-N 242.363 1.245 0 40 BDAB CCOC(=O)c1cc2cc(N)ncc2[nH]1 142248274 QONWLAIFOWJRMU-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB FC(F)(F)c1ccc2c(n1)CNCC2 90557528 KXEOITUVISETBJ-UHFFFAOYSA-N 202.179 1.746 0 40 BDAB CC(=O)N1CCC[C@H](c2ccc(N)cc2)C1 145652042 CNEVRELEIKQQNJ-LBPRGKRZSA-N 218.300 1.995 0 40 BDAB FC(F)(F)CN1CCOC2(CCNCC2)C1 96531592 IYPMBVBEWOVNMY-UHFFFAOYSA-N 238.253 1.003 0 40 BDAB CN(C)c1cccc(CN2CCC[C@@H](N)C2)c1 96523548 OGPVBHSXTKXYMV-CYBMUJFWSA-N 233.359 1.676 0 40 BDAB Cc1ccc2cc(CC[C@@H](N)C(=O)O)cnc2c1 256053216 QNUIPRSMSYAVDH-GFCCVEGCSA-N 244.294 1.888 0 40 BDAB Cc1noc([C@@]2(C)CN(C(C)C)CCO2)n1 257274556 NLODQMNIBTYYQV-LLVKDONJSA-N 225.292 1.334 0 40 BDAB CCc1ncnc(NCc2cnccn2)c1F 700579208 GKIZEZZAFLRLAM-UHFFFAOYSA-N 233.250 1.580 0 40 BDAB CO[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1 585669960 DUZSBLQOTMZVAN-DGFRNANFSA-N 245.275 1.143 0 40 BDAB NC(=O)C(=O)c1ccc(Br)cc1 82038103 ZLEVNHMPPZPHOU-UHFFFAOYSA-N 228.045 1.117 0 40 BDAB CCCO[C@@H]1CNC[C@H](CCC(=O)O)C1 95347936 PUYQLKBEBLRLFW-ZJUUUORDSA-N 215.293 1.256 0 40 BDAB C[C@H](Sc1ncnn1C)C(=O)NC(C)(C)C 97375625 RTDNXHSSEMWLFV-ZETCQYMHSA-N 242.348 1.210 0 40 BDAB CN(CCN1CCOC1=O)C[C@H]1CC=CCC1 92043902 MPJHCFCZNMXZPL-LBPRGKRZSA-N 238.331 1.727 0 40 BDAB CO[C@@H]1[C@H](C)[C@H](NCc2cc[nH]n2)C1(C)C 95463495 ZZDPUBQGSLYFJB-DVVUODLYSA-N 223.320 1.559 0 40 BDAB C[C@H]1CN(C)CC[C@@H]1Nc1cnn(C)c1 97378984 VAWKNCFCSDGWHR-ONGXEEELSA-N 208.309 1.172 0 40 BDAB Cc1cc(N2CC(Cn3ccnc3)C2)nc(C)n1 1889078556 YTLIGMJNDYIZPO-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB Cc1nc(Cl)c2c(C(=O)O)c[nH]c2n1 108274650 IFRBNRVHKIMXOU-UHFFFAOYSA-N 211.608 1.618 0 40 BDAB O=C(CC1CC1)N1CC[C@@H](Oc2ccncc2)C1 120640966 XNUNFYWTBOVQHT-CYBMUJFWSA-N 246.310 1.861 0 40 BDAB CC(=O)Nc1ccc2[nH]nc(C(=O)O)c2c1 236574220 IMFINXIOCILOGP-UHFFFAOYSA-N 219.200 1.220 0 40 BDAB C[C@H]1CNC[C@@H]1N(C)C(=O)OC(C)(C)C 34481964 KTHLZMRSSMOXEI-IUCAKERBSA-N 214.309 1.461 0 40 BDAB CCOc1ccc(C2=NCCN2)c(O)c1 5464736 ZGVJTPZSAIIBJM-UHFFFAOYSA-N 206.245 1.141 0 40 BDAB CSc1ccc(NC(=O)C(C)C)nn1 13702150 ALDYGWJHHQAQTA-UHFFFAOYSA-N 211.290 1.793 0 40 BDAB Cn1cc(I)c(F)n1 167050927 OIUIOZHFZANROW-UHFFFAOYSA-N 225.992 1.164 0 40 BDAB O=C([C@@H]1CCOC1)N1CC[C@H](OCC2CC2)C1 390831330 RHADFOYFUCBJGZ-NEPJUHHUSA-N 239.315 1.050 0 40 BDAB FC(F)(F)c1nnc2c(Cl)nccn12 38392487 MTJVSFDBHKNNPB-UHFFFAOYSA-N 222.557 1.797 0 40 BDAB CN1CCC2(CCCN2C(=O)C2(F)CC2)CC1 843578417 MHCOSLQFJBQEKP-UHFFFAOYSA-N 240.322 1.575 0 40 BDAB CCOc1ccc(S(=O)(=O)O)cc1C(=O)O 405002919 XNUWOZVNSJJMNC-UHFFFAOYSA-N 246.240 1.030 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)NCCc1ccncc1 40464110 VRUPEHGDGLBRPF-JQWIXIFHSA-N 235.331 1.114 0 40 BDAB CNc1ccccc1-c1nnc(S)nc1O 13568072 BPXAOECAZYRNQL-UHFFFAOYSA-N 234.284 1.575 0 40 BDAB CC(C)c1noc([C@@H](C)N2CCC[C@H](O)C2)n1 40496430 ACFLHGCGUWVCNI-ZJUUUORDSA-N 239.319 1.711 0 40 BDAB Cc1noc(Cn2cnc3ccsc3c2=O)n1 40489673 DLOOMMMJHQWWEA-UHFFFAOYSA-N 248.267 1.198 0 40 BDAB CCn1c(SCCOC)nnc1C1CC1 40475661 ZMAHEBFMPWXXEU-UHFFFAOYSA-N 227.333 1.914 0 40 BDAB CCN(CCOCCN)c1ccccc1 32012085 JLDPXILPUWYDBD-UHFFFAOYSA-N 208.305 1.488 0 40 BDAB Cc1cccc(CN2CCC(N)CC2)c1 11729462 DFJQENRMQNZDNL-UHFFFAOYSA-N 204.317 1.918 0 40 BDAB in-vitro CC(=O)NCc1cccc(CN2CCCC2)c1 46374497 VOWWJPPOIFQHLB-UHFFFAOYSA-N 232.327 1.919 0 40 BDAB O=C(O)[C@@H]1CC[C@@H](c2ccc(F)cc2)N1 1666066 VNTUHAMPWLTFSJ-UWVGGRQHSA-N 209.220 1.703 0 40 BDAB COC(=O)/C=C/C(=O)Nc1ccc2c(c1)OCO2 386799 JDCCHOVJIZZTCL-SNAWJCMRSA-N 249.222 1.083 0 40 BDAB COC(=O)c1cn(Cc2ccccc2C)nn1 384281 NWXGTIWUNHVJFO-UHFFFAOYSA-N 231.255 1.421 0 40 BDAB CN(C)C(=O)CNC(=O)c1ccccc1Cl 6430124 HXILHCUDACTXRN-UHFFFAOYSA-N 240.690 1.158 0 40 BDAB CCNC[C@H](O)COCc1ccccc1OC 2641902 MABNLINZIPNBSN-LBPRGKRZSA-N 239.315 1.182 0 40 BDAB CCONC(=O)[C@@H](C)Oc1ccc(F)cc1 32848313 BTUKKEJNRMNEEC-MRVPVSSYSA-N 227.235 1.661 0 40 BDAB CNC(=O)C(=O)Nc1ccc2ccccc2c1 10372644 CSVQYOIZLXVJDU-UHFFFAOYSA-N 228.251 1.524 0 40 BDAB C[C@@H]1CCCCN1c1ncc(/C=C/C(=O)O)cn1 8730932 GSZGBKPTVSNUDJ-BRAIEQGRSA-N 247.298 1.953 0 40 BDAB COCCN[C@@H](C)c1nc2ccccc2c(=O)[nH]1 57369646 VHFIXBPJUUYVMZ-VIFPVBQESA-N 247.298 1.220 0 40 BDAB Cn1cc(/C=C2/SC(=S)N=C2O)cn1 2787488 NXOZOGKECYYNHH-QHHAFSJGSA-N 225.298 1.749 0 40 BDAB Cc1ccc(F)c(C(=O)N2CC[C@H](CN)C2)c1 52998663 BYASEMZZVLYBTN-SNVBAGLBSA-N 236.290 1.555 0 40 BDAB O=C1CS[C@]2(O1)C(=O)Nc1ccccc12 501900 QIJZXHLFSKXALH-JTQLQIEISA-N 221.237 1.082 0 40 BDAB COc1ccc(CCNC(C)=O)cc1C 529324 ISYHXTTWLGBQBN-UHFFFAOYSA-N 207.273 1.682 0 40 BDAB Cn1cc(COc2ccc(F)cc2N)cn1 12395389 YTEQQVOOIYMVNZ-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)[C@H]1CC=CCC1 42511135 AIFJCDBERUDFPV-RYUDHWBXSA-N 233.315 1.744 0 40 BDAB Cc1noc(C)c1C(=O)N(C)Cc1cnn(C)c1 25044563 YNYXAIOYIWAEPQ-UHFFFAOYSA-N 248.286 1.297 0 40 BDAB Nc1ccc(Cl)c(N2CCNC2=O)c1 43493324 AJMRHWJDDSTAJA-UHFFFAOYSA-N 211.652 1.452 0 40 BDAB in-vitro CC(C)CSC1=NC(=O)[C@H](CC(=O)O)S1 34927048 VNGXVBLOSQRYJH-LURJTMIESA-N 247.341 1.848 0 40 BDAB CSc1ncccc1C(=O)Nc1ccn(C)n1 12799950 YJHNTCANHZQEMP-UHFFFAOYSA-N 248.311 1.789 0 40 BDAB COc1ccccc1OS(C)(=O)=O 2065826 CSPLGDDGIJDAJS-UHFFFAOYSA-N 202.231 1.034 0 40 BDAB COCCNC(=O)N[C@H](C)c1ccc(F)cc1 27333244 PEXMLHMORZQAEB-SECBINFHSA-N 240.278 1.832 0 40 BDAB CCNC(=O)NCc1ccc(C)nc1OC 65607534 HJJKOAMUTLBVHD-UHFFFAOYSA-N 223.276 1.218 0 40 BDAB Cc1cc(CS[C@@H](C)C(N)=O)no1 48675379 VBWIBOURWHICQW-LURJTMIESA-N 200.263 1.090 0 40 BDAB C[C@@H](NC(=O)C(=O)NC1CC1)c1ccccc1 3664630 COVZYYQPDNSDME-SECBINFHSA-N 232.283 1.142 0 40 BDAB Cn1cc(NC(=O)CCc2ccccn2)cn1 49475087 JBONNXSTKMYZRP-UHFFFAOYSA-N 230.271 1.386 0 40 BDAB N[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1=O 49648621 JOWFUPCKNXLCPC-SECBINFHSA-N 228.654 1.543 0 40 BDAB in-vitro Cc1cc(NC(=O)c2ccccc2)n[nH]1 6160812 RBFPHINFSBMIFN-UHFFFAOYSA-N 201.229 1.970 0 40 BDAB N=C(N)SCC(=O)Nc1ccccc1Cl 13913996 CJMLPLCMLHSYJZ-UHFFFAOYSA-N 243.719 1.905 0 40 BDAB CCOC(=O)C1=C(C)N(C)[C@@H]2C=CC(O)=C[C@H]12 18193195 XKBZKGPALMHNSQ-WDEREUQCSA-N 235.283 1.765 0 40 BDAB CN(C)C(=S)Nc1ccc2snnc2c1 408997397 OEFYLCAHIKGKMB-UHFFFAOYSA-N 238.341 1.950 0 40 BDAB C[C@@H]1[C@@H](NCCO)C[C@@H]1c1ccccc1 96009138 GCUJBNIVAOTURQ-DRZSPHRISA-N 205.301 1.761 0 40 BDAB Ic1cn(CC2CC2)cn1 118763324 AZZZORPJFUMWSX-UHFFFAOYSA-N 248.067 1.898 0 40 BDAB Cc1ccc(C[C@H]2CCCN2C(=O)CN)cc1 83888436 UYBCXUAJHAINKI-CYBMUJFWSA-N 232.327 1.487 0 40 BDAB COC[C@H](C)NC(=O)N(C1CC1)[C@@H](C)C1CC1 71921484 YNMMRVIUOGPFGD-UWVGGRQHSA-N 240.347 1.994 0 40 BDAB COC(C)(C)c1noc(-c2cc(C)on2)n1 84120166 MPIGIKLEQRJTHW-UHFFFAOYSA-N 223.232 1.915 0 40 BDAB CCOC(CN1CCOCC[C@@H]1C)OCC 97161695 MJJUYSJVCSNJHH-NSHDSACASA-N 231.336 1.496 0 40 BDAB CCCn1cc(N[C@H](C)C(=O)NC2CC2)cn1 97377323 ASLMSHMPXXGCSS-SECBINFHSA-N 236.319 1.372 0 40 BDAB Cc1ccc(C(=O)OCCC2OCCO2)cc1 95945143 ASGFMZMTNBKXTM-UHFFFAOYSA-N 236.267 1.915 0 40 BDAB Cc1c(C(=O)O)cnn1C1CCOCC1 88613678 KURHRJDWCKRYDJ-UHFFFAOYSA-N 210.233 1.241 0 40 BDAB in-vitro O=C1Cc2ccncc2Nc2ncccc21 74937706 ZKADTGIXIVMIOU-UHFFFAOYSA-N 211.224 1.959 0 40 BDAB C=CC(=O)NCCN(C)C1CCCCC1 521396810 CAWLIUQQXZBBFM-UHFFFAOYSA-N 210.321 1.553 0 40 BDAB Nc1ncc(OCc2ccccc2)cn1 72206872 BRIAQLVXVQRDLK-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB CCOc1cncc(-n2ccc(C(=O)O)n2)c1 1535542786 YQEPUZCZLMWQRH-UHFFFAOYSA-N 233.227 1.364 0 40 BDAB COC(=O)c1cnn(-c2ccccn2)c1F 39186674 RKKRNMXKWYNEOL-UHFFFAOYSA-N 221.191 1.193 0 40 BDAB C[C@H](NC1CCCCC1)C(=O)N1CCOCC1 34936737 CLTIUQUOYMQJCQ-NSHDSACASA-N 240.347 1.156 0 40 BDAB N[C@@H](c1ccc2c(c1)OCO2)C(F)(F)F 71521112 JXLZUZPJXBKHRS-QMMMGPOBSA-N 219.162 1.977 0 40 BDAB Cc1ccc(CC(=O)NCCN(C)C)c(C)c1 74960068 ACCXQNKKBXHMAV-UHFFFAOYSA-N 234.343 1.524 0 40 BDAB CN1CC[C@H](c2cc3ccc[nH]c-3n2)C1 72187536 RBQVWLHHSWOAKU-JTQLQIEISA-N 201.273 1.934 0 40 BDAB CN1CC[C@@H](c2cc3ccc[nH]c-3n2)C1 72187537 RBQVWLHHSWOAKU-SNVBAGLBSA-N 201.273 1.934 0 40 BDAB COc1ccc(N[C@@H]2CCC[C@@H]2N)c(OC)c1 218877091 IBZZGXWTOISVDD-WDEREUQCSA-N 236.315 1.996 0 40 BDAB Cn1cncc1CN1CC[C@H](c2cc[nH]n2)C1 72187628 XAMOEMXCZBBQDH-JTQLQIEISA-N 231.303 1.133 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@H](O)C2)c1C 32720040 FMXPECCEDHOOGS-LBPRGKRZSA-N 233.311 1.900 0 40 BDAB CN(C)c1nc(C(F)(F)F)c(CCO)s1 218731384 ACOJJBIUVVVGCS-UHFFFAOYSA-N 240.250 1.763 0 40 BDAB CC(C)(C)COC(=O)[C@@H]1CCCN(C(N)=O)C1 78442807 XBYBFPIQKUWOKH-SECBINFHSA-N 242.319 1.366 0 40 BDAB CC(=O)NCc1ccccc1-n1ccnc1 44885490 PEJDXORWSDFODV-UHFFFAOYSA-N 215.256 1.508 0 40 BDAB COc1ccc(-n2cnc(C(=O)O)c2)c(OC)c1 82553902 NGPDKNWOMJNLON-UHFFFAOYSA-N 248.238 1.588 0 40 BDAB O=C(O)CCNCCc1c[nH]c2ccccc12 82292866 WEWYHASJJYXQOQ-UHFFFAOYSA-N 232.283 1.775 0 40 BDAB Cc1cnc(CCNC(=O)OC(C)(C)C)[nH]1 228842514 XYBFRWXEFABCIU-UHFFFAOYSA-N 225.292 1.785 0 40 BDAB CCn1ncnc1CNC(=O)[C@H]1CC=CCC1 331092594 XNINQQNGHPPDOT-JTQLQIEISA-N 234.303 1.271 0 40 BDAB CC(C)OCCS(=O)(=O)N[C@H]1C=CCCC1 96466273 JKDJBMYJFBIKHC-NSHDSACASA-N 247.360 1.440 0 40 BDAB CCOC(=O)c1nc(Cl)cc(Cl)n1 95933043 KRCJVOFXNWPEKL-UHFFFAOYSA-N 221.043 1.960 0 40 BDAB CC(C)(C)c1nc(CC2CCNCC2)no1 96511476 HOEIZXLQHYSTLZ-UHFFFAOYSA-N 223.320 1.909 0 40 BDAB OCc1cn(Cc2cc(F)ccc2F)cn1 236507164 NRPAAKQOWHHRIA-UHFFFAOYSA-N 224.210 1.702 0 40 BDAB Cc1cc(COC(=O)c2ccccn2)nc(C)n1 96502726 LASWALDYEKKJFG-UHFFFAOYSA-N 243.266 1.845 0 40 BDAB Cc1noc(C)c1CCN(C)C[C@H](C)N 96523893 RSHWTQRJWFEHSQ-QMMMGPOBSA-N 211.309 1.113 0 40 BDAB Cc1cnc(Cn2ccc3ccn(C)c3c2=O)o1 98013732 SYQVEICWLUJTAN-UHFFFAOYSA-N 243.266 1.685 0 40 BDAB CC(C)c1nc(N)ncc1Br 96134280 GSCRYWWEBZTTBF-UHFFFAOYSA-N 216.082 1.945 0 40 BDAB O[C@H]1C[C@@H](c2ccccc2)N2CCSC2=N1 96118950 ZBBGMORRLSPVBM-QWRGUYRKSA-N 234.324 1.855 0 40 BDAB O=c1[nH]ccc2nc(Br)sc12 91301659 FXYQVVWHVDZOGT-UHFFFAOYSA-N 231.074 1.747 0 40 BDAB CC(C)N1CC[C@@H](S[C@H]2CCO[C@@H]2C)C1=O 96484264 KUPPAURVHJWCIB-OUAUKWLOSA-N 243.372 1.906 0 40 BDAB Cc1cccnc1[C@H](N[C@H]1CCOC1=O)C(C)C 96424407 OZXBFAFRRUYGCP-NWDGAFQWSA-N 248.326 1.992 0 40 BDAB CCN(CC)CCCN(C)c1ncc(F)cn1 96483227 IFGGNRCGTDPEPJ-UHFFFAOYSA-N 240.326 1.784 0 40 BDAB CCN(CC(=O)O)[C@H]1CCCC[C@H]1N(C)C 248039666 KKJGJJMQSBMVSG-MNOVXSKESA-N 228.336 1.266 0 40 BDAB COC(=O)Cc1cccc2nccnc12 252507904 WWJSXTQNKJEVLI-UHFFFAOYSA-N 202.213 1.345 0 40 BDAB Cn1ccc(-c2cc(C(F)(F)F)n[nH]2)n1 649444556 ZSGNFOQNXPZVNO-UHFFFAOYSA-N 216.166 1.829 0 40 BDAB Cn1cc(C(=O)O)c(COCC(F)(F)F)n1 575441551 UJIJBDZOPZZCGK-UHFFFAOYSA-N 238.165 1.197 0 40 BDAB COCCOCC(=O)N[C@@H](C)c1ccccc1 47220098 SDNODTYXVBFPGR-NSHDSACASA-N 237.299 1.527 0 40 BDAB Cc1cc(C)c(C)c(OCCCNC(=N)N)c1 69708068 ATEJOZGQBJZZBS-UHFFFAOYSA-N 235.331 1.864 0 40 BDAB COc1cccc(CN2C[C@@H](CN)CC2=O)c1 70493190 PBTZMQILYYLKOG-LLVKDONJSA-N 234.299 1.002 0 40 BDAB COc1ncc(C(F)(F)F)cc1CN 91692963 MOTMPNHSNKXGTE-UHFFFAOYSA-N 206.167 1.568 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1ccc(Cl)nc1 80912119 GKYUPTJHJCQMNY-ZETCQYMHSA-N 227.695 1.041 0 40 BDAB O=C(O)CCNC(=O)CC1=CCCCC1 82457445 UKTSDUCFZWYYAL-UHFFFAOYSA-N 211.261 1.468 0 40 BDAB CN(C)C(=O)NCc1cccc(F)c1C(=O)O 98175004 WFBBEAKZXDHBFM-UHFFFAOYSA-N 240.234 1.295 0 40 BDAB O=C1CN(c2ccccc2)N=C1C(F)(F)F 100048476 PVLOSTODYWSCAL-UHFFFAOYSA-N 228.173 1.994 0 40 BDAB COCCCCCN[C@@H](C)[C@H](C)CO 95941354 YDTLSCPIBFAYMI-MNOVXSKESA-N 203.326 1.410 0 40 BDAB CCOc1cc(N(C)C[C@@H](O)C2CC2)ncn1 97096789 YMIPDLLQBSONAR-SNVBAGLBSA-N 237.303 1.082 0 40 BDAB CCCCNC(=O)N[C@@H](CO)CC(C)C 40794253 CUBXZMJTRCGPDX-SNVBAGLBSA-N 216.325 1.493 0 40 BDAB O[C@H]1CC[C@H](Nc2ncc(Cl)cn2)CC1 100174002 FPQUUVQIMNVUJW-DTORHVGOSA-N 227.695 1.845 0 40 BDAB COC(=O)[C@H]1C[C@@H]1c1ccc(OC)cc1 22011487 XMGQSHLGMZJUJV-MNOVXSKESA-N 206.241 1.972 0 40 BDAB CC(C)[C@]1(C)O[C@H](COC(N)=O)CS1 5384581 CYKWIYJJMUJLTM-VXNVDRBHSA-N 219.306 1.586 0 40 BDAB O=C(O)[C@H](c1cccs1)N1CCCC1 16764549 QAENKTIFBRBIPV-VIFPVBQESA-N 211.286 1.970 0 40 BDAB Cc1ccc(OCc2noc(CCN)n2)cc1 19786256 BUTVMTMLPUKKEM-UHFFFAOYSA-N 233.271 1.458 0 40 BDAB OCCn1cc(NCc2cccs2)cn1 163778516 YAWLRUFKYJCVSZ-UHFFFAOYSA-N 223.301 1.549 0 40 BDAB Cc1cc(O)c(-c2csc(N)n2)c(=O)o1 200235087 MZYUUMSXWYEXLE-UHFFFAOYSA-N 224.241 1.360 0 40 BDAB CC(=O)N(C)[C@@H]1CCCN(c2ccccn2)C1 205693998 VGICKJRKXVQUGH-GFCCVEGCSA-N 233.315 1.529 0 40 BDAB O=C(C1CCC1)N1CCC(n2ccnn2)CC1 206936637 UPKFAUPRYOOLDW-UHFFFAOYSA-N 234.303 1.242 0 40 BDAB COc1ccc(NC(C)(C)C(=O)O)c(OC)c1 8702865 SIKUZVOYCZTARW-UHFFFAOYSA-N 239.271 1.979 0 40 BDAB Cc1nc(-c2ccc(O)cc2)n(CC(=O)O)c1C 39320280 XSYQSYHBBLNZQI-UHFFFAOYSA-N 246.266 1.957 0 40 BDAB N=C(NC(=O)C1CC1)Nc1nc2ccccc2o1 4536312 ZOXYDSMQAGJTJF-UHFFFAOYSA-N 244.254 1.701 0 40 BDAB CC(C)c1nn2c(-c3cnccn3)nnc2s1 12408326 RGECMIHTFPZYIK-UHFFFAOYSA-N 246.299 1.766 0 40 BDAB Cc1ccnc(N(C)[C@H]2CCC[C@@H]2O)c1 585298400 VFGQCPXQBJVDSI-QWRGUYRKSA-N 206.289 1.740 0 40 BDAB CCn1cc(CN2C[C@H]3C[C@H](C)O[C@H]3C2)cn1 2055759385 SDFFTWUYHARKEP-UHTWSYAYSA-N 235.331 1.512 0 40 BDAB CC(C)(C)CC(=O)NCCNc1ncccn1 40088485 IJKFBNWLXOKZMS-UHFFFAOYSA-N 236.319 1.441 0 40 BDAB COc1ccccc1CN[C@@H]1CCCCNC1=O 20040980 BCQVXRKTDFYRDM-GFCCVEGCSA-N 248.326 1.454 0 40 BDAB COC(=O)c1ccccc1NC(=O)/C=C/C(=O)O 97853 DAPLTIRLFKBRQA-VOTSOKGWSA-N 249.222 1.053 0 40 BDAB biogenic,in-vitro CN(C(=O)c1ccc(=O)[nH]c1)c1ccccc1 20298936 QMBZVGZQDLFLIO-UHFFFAOYSA-N 228.251 1.652 0 40 BDAB C[C@H]1CN(CCc2ccncc2)CCO1 40479438 LHBBBQGEPJKVCI-NSHDSACASA-N 206.289 1.345 0 40 BDAB CCc1nc(CN2CCOCC2)cs1 40489745 BEOVZUYBQVXXCT-UHFFFAOYSA-N 212.318 1.538 0 40 BDAB C/C=C/CN1CCN(c2ccccn2)CC1 40477273 RCLWHXZTCUASPE-NSCUHMNNSA-N 217.316 1.780 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)c1ccccc1 40634475 HRMQGVGFYIAVIX-QWRGUYRKSA-N 219.284 1.936 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)COc1ccccc1 1447057 CHMYZARZMLDZTJ-NSHDSACASA-N 249.266 1.141 0 40 BDAB CONCc1ccc(C(=O)NC(C)C)cc1 1565275 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102199382 XRDBVKRCVDIYCZ-IUCAKERBSA-N 212.293 1.358 0 40 BDAB Cn1cccc1C(=O)NCCc1ccco1 32732121 RCHZTUJELRXURT-UHFFFAOYSA-N 218.256 1.591 0 40 BDAB CCOC(=O)[C-]1C(=O)c2ccccc2C1=O 100018300 GJRCKWWDNYUJAJ-UHFFFAOYSA-N 217.200 1.203 0 40 BDAB COC(=O)C[C@@H](CN)c1cccc(Cl)c1 57517801 ALAGUDIEYNICAD-VIFPVBQESA-N 227.691 1.945 0 40 BDAB O=C1[C@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12 100200658 YQMWQSMYVPLYDI-FQUUOJAGSA-N 248.370 1.872 0 40 BDAB in-vitro CCn1cc(CNc2cc(C)n(C)n2)cn1 20350943 IMEZACFERZPARW-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CN(C)C1(CNC(=O)c2ccccn2)CCCC1 46707950 SRIGUQKAFKRUEO-UHFFFAOYSA-N 247.342 1.686 0 40 BDAB COC(=O)C(=O)CC(=O)c1cccc(C)c1 100942691 PAMYZGYZMQXHKI-UHFFFAOYSA-N 220.224 1.310 0 40 BDAB CC(C)COC[C@H]1CC[C@H]2NCC[C@H]2O1 107489158 ICHPWYPEWVIWMC-IJLUTSLNSA-N 213.321 1.569 0 40 BDAB NC(=S)c1cnc(-c2ccccc2)nc1 58041536 OLHLJNLSVATGOQ-UHFFFAOYSA-N 215.281 1.778 0 40 BDAB CCCc1nc(C)c(C(=O)OCCO)s1 58815667 WGKXOYPDGFQAQP-UHFFFAOYSA-N 229.301 1.553 0 40 BDAB Cc1nc2ncccn2c1-c1csc(N)n1 4244117 KDTBTKZFPKWLSW-UHFFFAOYSA-N 231.284 1.743 0 40 BDAB NC(=O)[C@@H]1CCCCN1CCCc1ccccc1 65562333 WDDGVEWKHYFYMD-AWEZNQCLSA-N 246.354 1.959 0 40 BDAB O=C(CN1CCCCC1)NC1CCCC1 14193526 RJRKSDCQYUOJRP-UHFFFAOYSA-N 210.321 1.531 0 40 BDAB COC(=O)c1occc1CSc1ncn[nH]1 69508293 ZKCQFBDRKGAMMW-UHFFFAOYSA-N 239.256 1.477 0 40 BDAB Sc1nnc(NC[C@H]2CCCO2)s1 14249508 WIFSGOAHPPGXIL-RXMQYKEDSA-N 217.319 1.418 0 40 BDAB in-vitro CC(C)CS(=O)(=O)c1ccc(N)nc1 60107038 YTPPEYVICQKTND-UHFFFAOYSA-N 214.290 1.094 0 40 BDAB CC(C)C(=O)NCCc1nc(C(=O)O)cs1 82255511 NOSKVIOUABQXTA-UHFFFAOYSA-N 242.300 1.156 0 40 BDAB O=C(Cn1ncc2ccccc21)N1CCCC1 6750080 OXVHIDQIPCLINM-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB CCNC(=O)NCc1ccc(F)cc1F 136070644 JBZMJQUFMCJQIB-UHFFFAOYSA-N 214.215 1.784 0 40 BDAB CN[C@H]1CCCN(c2ccnc(Cl)n2)C1 72203950 AOXLKQRCLNBALB-QMMMGPOBSA-N 226.711 1.318 0 40 BDAB O=C(NCC1(CO)CC1)c1cc(F)ccc1O 95429541 VCIOYYKDRWLQAR-UHFFFAOYSA-N 239.246 1.034 0 40 BDAB OCc1ccc(CN[C@H]2CCCSC2)o1 79014948 OCCLUXVZGSTFPH-VIFPVBQESA-N 227.329 1.757 0 40 BDAB COc1cccc([C@H]2C[C@]2(CN)CO)c1OC 62713538 ZQDVKYSRTMLCHK-MFKMUULPSA-N 237.299 1.129 0 40 BDAB Cc1cc2nc(NC(=N)N)[nH]c2cc1C 22130389 ITKFRENCGKAVOT-UHFFFAOYSA-N 203.249 1.485 0 40 BDAB CSc1ncc(CNCc2ccccn2)cn1 62717246 JJQIKAOCENRWNS-UHFFFAOYSA-N 246.339 1.883 0 40 BDAB O=C1CCc2cc3c(cc2N1)CCC(=O)N3 3845238 DUQULPIMWREVSL-UHFFFAOYSA-N 216.240 1.456 0 40 BDAB biogenic C[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCCC1 32611185 ZCUZDODAYZGIBH-VIFPVBQESA-N 241.722 1.795 0 40 BDAB Cc1cnc(N2CCC[C@@H](N)C2)nc1Cl 72203536 MRHSIYSLKQXNGO-MRVPVSSYSA-N 226.711 1.366 0 40 BDAB CCCOc1ccc(CNC=O)cc1OC 38534538 LLEVORQNKOMFSZ-UHFFFAOYSA-N 223.272 1.730 0 40 BDAB CS[C@@H](C)C[C@@H]1N[C@H](C(=O)O)CS1 35572314 PUXMAVZQHKAIDA-LYFYHCNISA-N 221.347 1.244 0 40 BDAB CCOC(=O)c1nn(C(C)=O)c2ccccc12 72177313 HYVDXPLKDUDCTI-UHFFFAOYSA-N 232.239 1.873 0 40 BDAB COc1ccc2c(C=O)c[nH]c2c1OC 39365866 SHRJZVLHIQCLJM-UHFFFAOYSA-N 205.213 1.998 0 40 BDAB NC[C@@H](CO)c1ccc(Br)cc1 71534507 XOLHDBQTWXTIAC-QMMMGPOBSA-N 230.105 1.484 0 40 BDAB Cc1nn(-c2ccc(Cl)cn2)nc1N 89262607 LBQKXJOYTPXVFA-UHFFFAOYSA-N 209.640 1.206 0 40 BDAB NC1CCN(c2ccc(C(F)(F)F)nn2)CC1 40447844 ABYIFDGUCYITEA-UHFFFAOYSA-N 246.236 1.423 0 40 BDAB c1coc(CN2CCN[C@@H]3CCCC[C@@H]32)c1 225711632 IEYUBRTWVMCPLT-OLZOCXBDSA-N 220.316 1.996 0 40 BDAB Cc1cc(C)cc(-n2nc(C(=O)O)cc2O)c1 42411252 LJXFKRVQKAKYJD-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB OCCCN1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 195534238 UZOSDLIXRVFDFT-BFHYXJOUSA-N 238.375 1.175 0 40 BDAB CCOC(=O)C1CCC(N2CCNCC2)CC1 95908501 KAXGYJPPBHGEDC-UHFFFAOYSA-N 240.347 1.014 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1[C@@H]2C(=O)O 96029360 GUOCNDJUQRXVIX-YIZRAAEISA-N 241.287 1.717 0 40 BDAB Cn1nc(-c2ccc(C=O)cc2)cc1C=O 91690494 FDQMYRTVMOPIIO-UHFFFAOYSA-N 214.224 1.712 0 40 BDAB Cn1cc(N)c(OC2C[C@@H]3C=CC=C[C@@H]3C2)n1 95836661 MUIRKOZMEFJYRD-ZACCUICWSA-N 231.299 1.902 0 40 BDAB CC(C)n1nc(C2CC2)cc1CNCCO 256054826 XYZXWQIJFDQYJJ-UHFFFAOYSA-N 223.320 1.423 0 40 BDAB CCC(=O)c1ncncc1Br 252490199 KLSQRXDANCCVSH-UHFFFAOYSA-N 215.050 1.832 0 40 BDAB Cc1ncccc1[C@@H](C)O[C@@H]1CCNC1 252500992 UBBMGHNCAVFMTI-GHMZBOCLSA-N 206.289 1.830 0 40 BDAB O=C(NCC1CCCCC1)c1cnsn1 40554693 CTSKWCCZOGCVKO-UHFFFAOYSA-N 225.317 1.848 0 40 BDAB O=C(NCc1ccccc1)NCC1(O)CCCC1 42382749 BSCZZPFDZVPAIF-UHFFFAOYSA-N 248.326 1.791 0 40 BDAB NC(=O)c1cnc(-c2ccc3c(c2)OCO3)s1 69492846 LJAGQOSDHQSMNZ-UHFFFAOYSA-N 248.263 1.638 0 40 BDAB CC(C)(C)c1cc(=O)[nH]c(C2(N)CCCC2)n1 71398221 LTOFXYATIKLNBT-UHFFFAOYSA-N 235.331 1.795 0 40 BDAB Nc1nc(Cl)cc(-c2ccncc2)n1 72193100 QLMQZMRAYFNAIB-UHFFFAOYSA-N 206.636 1.774 0 40 BDAB O=Cc1n[nH]c2nc(Cl)nc(Cl)c12 97758387 MRLQQIVPWLJATN-UHFFFAOYSA-N 217.015 1.472 0 40 BDAB O=C(OCc1ccccc1)N1CC[C@]2(O)C[C@@H]2C1 98105015 XIEWEXJALWYBQM-OCCSQVGLSA-N 247.294 1.780 0 40 BDAB OC1CCN(c2ncc(-c3ccoc3)cn2)CC1 629764074 PSYFYLAXFLXOMJ-UHFFFAOYSA-N 245.282 1.698 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1CCS(C)(=O)=O 1662146 QDDWZQDPYLIPRD-NXEZZACHSA-N 219.350 1.294 0 40 BDAB Cn1c([C@H]2CCNC2)nc2c1CCCC2 1888834187 FYDHKWNBJSUMPI-VIFPVBQESA-N 205.305 1.376 0 40 BDAB COc1ccc(C(F)(F)[C@H](O)C(=O)O)cc1 2386427 ILHZBDNSEQAZCX-MRVPVSSYSA-N 232.182 1.233 0 40 BDAB O=[N+]([O-])c1ccnc(OCC(F)(F)F)c1 113147356 JISYUQBMLYKCJD-UHFFFAOYSA-N 222.122 1.931 0 40 BDAB CC(=O)c1c(O)cc2c(c1C)C(=O)C[C@@H](O)C2 13305561 ODXUROYZJHIZHE-VIFPVBQESA-N 234.251 1.393 0 40 BDAB biogenic,in-vitro Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccccc12 5310729 HHYILIZXHSOIPL-MRVPVSSYSA-N 247.250 1.772 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccc(Cl)cc1 12410514 QNVGUGFRTRAWCL-VMPITWQZSA-N 238.699 1.685 0 40 BDAB COC(=O)c1ccccc1Cn1ccnc1 13281818 PPZWKIPVZZHMIQ-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB N[C@@H](CC(=O)O)c1nc2ccccc2s1 14632629 UFNDPITYHPRXGV-LURJTMIESA-N 222.269 1.771 0 40 BDAB NC(=O)[C@@H]1CCCN1CCOc1ccccc1 61759135 AYOOKSCWLOWOAA-LBPRGKRZSA-N 234.299 1.015 0 40 BDAB CC(=O)N1CCN([C@H](C)c2ccccc2)CC1 71805249 CSPVADJKOUWDHR-GFCCVEGCSA-N 232.327 1.912 0 40 BDAB Cc1conc1CNc1ncnc2c1CCC2 708306176 ZNEXCRWELLINFQ-UHFFFAOYSA-N 230.271 1.874 0 40 BDAB CCCCC(=O)Nc1nnc2n1CCCS2 17269882 DCKPYZDIVHIJTA-UHFFFAOYSA-N 240.332 1.903 0 40 BDAB c1nc(N2CCCCC2)cc(-n2cncn2)n1 1888853810 WBNHNQMRLAKBNR-UHFFFAOYSA-N 230.275 1.048 0 40 BDAB CCOc1ccc2c(=O)cc(C(N)=O)oc2c1 113703808 FADFAUNVLNBDRQ-UHFFFAOYSA-N 233.223 1.291 0 40 BDAB Cc1ncsc1C(=O)N1CCO[C@@H](C)C1 40529840 ABNRFCMUKHEPOO-ZETCQYMHSA-N 226.301 1.312 0 40 BDAB C[C@H]1C(=O)O[C@]2(C)CC(C)(C)NC(=S)N12 53168 VKMXVOKRYFRRQV-QUBYGPBYSA-N 228.317 1.007 0 40 BDAB OC12CC3C[C@@H](C1)C1(NCCS1)[C@H](C3)C2 225126 CVRGPYJEPQFMMH-KTMJHZKESA-N 225.357 1.590 0 40 BDAB O=C(c1ccnn1C(F)F)N1CCCC1 2770780 XVCMCPAGZYRCPX-UHFFFAOYSA-N 215.203 1.514 0 40 BDAB Cc1nn(C)cc1C(=O)N1CCCC[C@H]1C 2778645 WKFGBRHYHDZXAY-SECBINFHSA-N 221.304 1.743 0 40 BDAB CC(C)CC(=O)C[C@]1(O)C(=O)Nc2ccccc21 344387 VFMXOJLDGJRYIJ-CQSZACIVSA-N 247.294 1.832 0 40 BDAB biogenic CC(C)CN1C[C@@H](C(=O)NC(C)C)CC1=O 52411440 OXEBQLRZGOTXAH-JTQLQIEISA-N 226.320 1.016 0 40 BDAB CO[C@H](C)C(=O)NC[C@@H]1CCCN(C(C)C)C1 69045756 OXFSHDDBIXOQGC-NEPJUHHUSA-N 242.363 1.258 0 40 BDAB O=C1NCc2nc(Br)sc21 51943903 LMKPCUIQKOPGQL-UHFFFAOYSA-N 219.063 1.149 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccc1C 22129928 UKAGVVHRYCYKJP-AAEUAGOBSA-N 247.294 1.989 0 40 BDAB CN[C@@H]1CCCN(C(=O)c2ccc(C)n2C)C1 53202564 HOLHVUBUUMRCLE-LLVKDONJSA-N 235.331 1.158 0 40 BDAB CN(C[C@]12CNC[C@@H]1C2)C(=O)OC(C)(C)C 103536269 UCMUPBISLYTFNS-CABZTGNLSA-N 226.320 1.463 0 40 BDAB O=C(NC1CC1)c1ccc(-n2ccnc2)cc1 24050146 LHXDQPBPBBDJOK-UHFFFAOYSA-N 227.267 1.765 0 40 BDAB COC(=O)[C@]12C[C@@H]1C(=O)c1ccccc1O2 103702504 STIRRQJFADLRRK-PELKAZGASA-N 218.208 1.193 0 40 BDAB Cc1ccc(CCN2C[C@H](C(=O)O)CC2=O)cc1 2944834 ARRIDUGUVCPYMT-GFCCVEGCSA-N 247.294 1.471 0 40 BDAB CC(C)N(CCCN)C(=O)OC(C)(C)C 34960082 FMJYSGLQUZZKNY-UHFFFAOYSA-N 216.325 1.981 0 40 BDAB in-vitro C1C[C@H](c2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)CO1 107361652 DTMVLNFCRNLPQZ-SGIHWFKDSA-N 236.271 1.608 0 40 BDAB CCc1c(C)nc(SCC(=O)O)nc1O 26420826 QWSHBMYGGACYGT-UHFFFAOYSA-N 228.273 1.230 0 40 BDAB CCOCC(=O)Nc1cc(OC)ccc1OC 2069461 HURVJFLCOIREKZ-UHFFFAOYSA-N 239.271 1.679 0 40 BDAB CCO/C=C1/N=C(c2cccs2)OC1=O 8227418 JAZRPUFQCNARDO-VOTSOKGWSA-N 223.253 1.929 0 40 BDAB CCNC(=O)COc1cccc(C)c1C 12998970 CMMJPQQTQCVLET-UHFFFAOYSA-N 207.273 1.818 0 40 BDAB Cc1cc(C(=O)N2CCC(C)CC2)on1 5006679 MHEQQQKEQWPYDX-UHFFFAOYSA-N 208.261 1.855 0 40 BDAB O[C@H]1CCCN(C[C@H](O)c2ccccc2)C1 6618344 UXDSNEZYZXMQEY-STQMWFEESA-N 221.300 1.177 0 40 BDAB Fc1cnccc1CN1CCC2(CCNCC2)C1 67908579 NIMYRMKYSIJNKD-UHFFFAOYSA-N 249.333 1.796 0 40 BDAB O=C(N[C@H]1CCCNC1)c1ccc(F)cc1F 19278025 MAXXUBNWCPLXDI-VIFPVBQESA-N 240.253 1.447 0 40 BDAB CC(C)[C@@H](CO)NCc1nccn1C(C)C 97082208 ZTALBRQSRWNHQB-LLVKDONJSA-N 225.336 1.571 0 40 BDAB CCC(=O)N1C(=S)OC[C@H]1C(C)C 26893075 FIEFJRBGCDTCBC-ZETCQYMHSA-N 201.291 1.565 0 40 BDAB Cc1cccc(NCCOC[C@@H]2CCCO2)n1 97163309 QAPTZNQLNUOQTE-LBPRGKRZSA-N 236.315 1.998 0 40 BDAB CCC(CC)NC(=O)[C@H](C)NC(=O)C1CCC1 84727552 OMBXNZSTXKPOAF-VIFPVBQESA-N 240.347 1.596 0 40 BDAB CC[C@H](N[C@@H]1CCN(C2CC2)C1)[C@H]1CCOC1 95421877 WECVSHNSFICIFE-SCRDCRAPSA-N 238.375 1.628 0 40 BDAB O=C1CN[C@H]2CCCc3cccc(c32)N1 88611590 ABRFGHAQPJMYTC-VIFPVBQESA-N 202.257 1.606 0 40 BDAB in-vitro C[C@H](C(N)=O)N1CCc2ccc(Cl)cc2C1 74448543 SYDVTLLKMCHYEG-MRVPVSSYSA-N 238.718 1.572 0 40 BDAB Oc1ncnc2c1CN(Cc1ccccc1)C2 89222402 LSTKDSGWHLTBKS-UHFFFAOYSA-N 227.267 1.698 0 40 BDAB in-vitro Cc1ccc2c(c1)[C@H](C(=O)O)C[C@@H](O)N2 74934383 VJGAWZSNPBFKST-PSASIEDQSA-N 207.229 1.297 0 40 BDAB NC(=O)c1cnn(Cc2cccc(F)c2)c1 79106827 RMQZBMRLENSRRA-UHFFFAOYSA-N 219.219 1.169 0 40 BDAB O=C(O[C@H]1CCCS(=O)(=O)C1)C1CCCC1 75106581 PNSVNDMAGCJOIA-JTQLQIEISA-N 246.328 1.297 0 40 BDAB CC(C)c1ccccc1NC(=O)C(N)=O 170314433 XZXPLXFJRGMEBQ-UHFFFAOYSA-N 206.245 1.234 0 40 BDAB COc1cc(N)c(N)cc1Br 39590917 IJFZSEBJGGZXPN-UHFFFAOYSA-N 217.066 1.622 0 40 BDAB CCCCCC(=O)CC(=O)C(=O)OCC 39284334 QAAIDDMBZYHETR-UHFFFAOYSA-N 214.261 1.658 0 40 BDAB O=C1CCC[C@H]1[C@@]1(O)C(=O)Nc2ccccc21 3852187 TUJOETUOASYKPS-NOZJJQNGSA-N 231.251 1.196 0 40 BDAB biogenic CN[C@H](CO)c1ccccc1Br 38121326 JDFOEVZULSZZCM-SECBINFHSA-N 230.105 1.702 0 40 BDAB NC[C@H](CO)C1(N2CCCCC2)CCCC1 72210389 LFHVZPSMNZIOHO-GFCCVEGCSA-N 226.364 1.352 0 40 BDAB CCCNS(=O)(=O)c1cnn(C(C)C)c1 72239234 ULUQUSVAPDMXJP-UHFFFAOYSA-N 231.321 1.152 0 40 BDAB C[C@@H](c1cnccn1)N1CCCC[C@@H]1CN 70026280 TXAUAHKBMGAYJU-WDEREUQCSA-N 220.320 1.351 0 40 BDAB CC(C)N(C)C1CCC(NCCO)CC1 79418519 JTCDTDLLVHAHFF-UHFFFAOYSA-N 214.353 1.220 0 40 BDAB Cc1cc(Br)ncc1CO 72222946 GNYJPTUDWHAMEW-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB in-vitro COC(=O)[C@@H]1CCc2c(cccc2OC)C1 39383371 LPVPIHAVUIQSCD-SNVBAGLBSA-N 220.268 1.973 0 40 BDAB COc1ccc(Cl)cc1CNCC(=O)O 35384802 JJKLNIXZAJJBFI-UHFFFAOYSA-N 229.663 1.523 0 40 BDAB CCOc1ccccc1N(CC)CC(=O)O 76611446 DTYPKIUVBPRMOP-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB CN(C)C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 334314610 MJXKKHUUNWCJLK-UHFFFAOYSA-N 233.246 1.918 0 40 BDAB Nc1cc(C(=O)Nc2ccccc2Cl)[nH]n1 70820823 AWLVVCSYYXZIFB-UHFFFAOYSA-N 236.662 1.898 0 40 BDAB CCCOc1ccc([C@H](O)CCN)cc1 71511764 QNSHAKCBVNRPQH-GFCCVEGCSA-N 209.289 1.858 0 40 BDAB NC(=S)c1nc(Cl)n2ccccc12 225745625 UHJNSXMYFPOELX-UHFFFAOYSA-N 211.677 1.622 0 40 BDAB Cc1nn(-c2ccccn2)nc1Br 89261694 NRKCEVVWENBIEA-UHFFFAOYSA-N 239.076 1.733 0 40 BDAB CC(C)(O)CC(=O)OCCc1ccccc1 80021664 NMRURNPYYSXHKW-UHFFFAOYSA-N 222.284 1.933 0 40 BDAB CC[C@H](C)NS(=O)(=O)N(C)C1CCCCC1 40061599 IDPOQBRVWFIASV-JTQLQIEISA-N 248.392 1.884 0 40 BDAB Cc1ccc([C@H]2OC(=O)C[C@H]2C(=O)O)cc1 85394511 UPNJHZGRYSAKQW-MWLCHTKSSA-N 220.224 1.684 0 40 BDAB COC(=O)c1cc(C)n(-c2ccccn2)n1 48018523 NLAKIJWUVQIJRS-UHFFFAOYSA-N 217.228 1.362 0 40 BDAB COC(=O)[C@H]1O[C@]1(C)c1ccccc1F 84324259 GONPGJWLCVIBNF-MWLCHTKSSA-N 210.204 1.613 0 40 BDAB CC(C)[C@H]1CN(C(=O)[C@H]2CCOC2)CCS1 89802115 KGZURUDMQCHGEA-WDEREUQCSA-N 243.372 1.623 0 40 BDAB CS(=O)(=O)C[C@@H](O)c1ccc(Cl)cc1 49574280 KENDIZHKCOWEJO-SECBINFHSA-N 234.704 1.418 0 40 BDAB Cc1cccc(Nc2ccnc(NN)n2)c1 44845809 ZDPYSMJNFHCNEC-UHFFFAOYSA-N 215.260 1.814 0 40 BDAB CCNC(=O)CN(CC)Cc1ccccc1C 48353969 AGGPBAWVEIWWSB-UHFFFAOYSA-N 234.343 1.953 0 40 BDAB Cc1ccc(NC(=O)c2nc[nH]n2)cc1 95481272 ZZJKJERENHEXMK-UHFFFAOYSA-N 202.217 1.365 0 40 BDAB CNC(=O)Cc1noc(-c2cscc2C)n1 96469608 IIQLHQBMRNQOQP-UHFFFAOYSA-N 237.284 1.395 0 40 BDAB CC(C)(C)[C@@H]1OCCC[C@@H]1CNS(C)(=O)=O 98010536 XEXUHZUBOOJHBY-NXEZZACHSA-N 249.376 1.377 0 40 BDAB Cc1cc(Cn2nc(C(C)(C)C)oc2=O)on1 96472120 AMKSOIYXGPVSHC-UHFFFAOYSA-N 237.259 1.479 0 40 BDAB Cc1csc(C(=O)NCCn2nccn2)c1 238949858 WTZCYVWZODBKKS-UHFFFAOYSA-N 236.300 1.078 0 40 BDAB CCc1ncnc(N2CC(CF)C2)c1F 334580014 LTNFQWCUKUUYHZ-UHFFFAOYSA-N 213.231 1.584 0 40 BDAB COc1ccc2c(c1)[C@H](N)CCN(C)C2 96509719 AOPHWVIXVXBXFU-GFCCVEGCSA-N 206.289 1.531 0 40 BDAB O=C(CCCn1cccc1)N[C@H]1CCC[C@H]1O 97104368 FXCYFHOWSQAAFZ-NWDGAFQWSA-N 236.315 1.298 0 40 BDAB CCOC(=O)NCc1cc(C2CC2)n(C)n1 96099264 PTPPHRMSIMZMBL-UHFFFAOYSA-N 223.276 1.544 0 40 BDAB CCOC(=O)[C@@H](C)NC(=O)c1ccsc1 42374568 WCWXMOXHBADVDX-SSDOTTSWSA-N 227.285 1.430 0 40 BDAB COCC(=O)N1CCCc2ncccc21 69351170 QSHNYTCASTVWHZ-UHFFFAOYSA-N 206.245 1.007 0 40 BDAB CC1(C)CCc2onc(Cn3cncn3)c2C1 871732540 GYICINVZGAIGQS-UHFFFAOYSA-N 232.287 1.829 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@]2(F)CNC[C@@]2(F)C1 169618997 GSLDUMZCENENRO-PHIMTYICSA-N 248.273 1.257 0 40 BDAB CCOC(=O)c1cn(C2CCSCC2)nn1 585143350 FLGHHJCGLYXAGA-UHFFFAOYSA-N 241.316 1.523 0 40 BDAB C[C@@H](N)c1ccc(-n2cc(F)cn2)nc1 1774021000 VOWGRXGCGYJWNO-SSDOTTSWSA-N 206.224 1.426 0 40 BDAB CCC[C@@H](CC(=O)O)NC(=O)CC(C)C 95976331 KLOCLDNFDWLYNX-VIFPVBQESA-N 215.293 1.792 0 40 BDAB CCOc1cc(N[C@@H](C)[C@@H]2CCOC2)ncn1 97095804 YGZFPPBIYUXFRR-VHSXEESVSA-N 237.303 1.712 0 40 BDAB C[C@H](NCC(N)=O)[C@@H](C)c1ccccc1 97048979 MPAUKSZYXUXQRL-ZJUUUORDSA-N 206.289 1.254 0 40 BDAB Cc1ccc(C[n+]2cccc(C(N)=O)c2)cc1 160601 FJGBXALKYAPQAA-UHFFFAOYSA-O 227.287 1.430 0 40 BDAB CN1CC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]21 378448016 BHQQNCJJLHBONO-GHMZBOCLSA-N 240.347 1.948 0 40 BDAB CN1C(=O)NC(=O)/C1=C/c1ccc(F)cc1 7058117 AKRXNRBGNINGAF-TWGQIWQCSA-N 220.203 1.348 0 40 BDAB CC1=Nc2nc(N3CCCCC3)nc(N)c2C1=N 13637624 YTIBYCKZGCFGKA-UHFFFAOYSA-N 244.302 1.523 0 40 BDAB COC(=O)Cc1c[nH]c2ccc(OC)cc12 14455597 UZOYTCVZJBYXIA-UHFFFAOYSA-N 219.240 1.892 0 40 BDAB CCCNC(=O)COc1cccc(CN)c1 19273544 SZKRGBJVROCJJH-UHFFFAOYSA-N 222.288 1.050 0 40 BDAB COCC(=O)N1CCC[C@H]1c1ccccn1 19695474 RKVHVQZUTRLIEP-NSHDSACASA-N 220.272 1.392 0 40 BDAB c1cnc(C[C@@H]2COC3(CCNCC3)C2)cn1 205674724 XVPCQYXQAIGZRT-NSHDSACASA-N 233.315 1.178 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C1)NCC[C@H]2F 258959206 RJAABQKVQZSIAX-SKDRFNHKSA-N 244.310 1.697 0 40 BDAB OCCOCCOCCOc1ccccc1 2029508 IDHKBOHEOJFNNS-UHFFFAOYSA-N 226.272 1.091 0 40 BDAB Cc1cc2c(NCC(=O)O)ncnc2s1 4243190 BEUSESLRQQGRGW-UHFFFAOYSA-N 223.257 1.496 0 40 BDAB in-vitro C[C@@H](Cn1cccn1)NC(=O)c1ccoc1 31396520 VUIMCYXWCRRIMS-VIFPVBQESA-N 219.244 1.295 0 40 BDAB COC(=O)c1ccc2cc[nH]c2c1OC 89209125 BWSQJPLIWWCHLS-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB Cc1cc(NC2CCOCC2)n2nccc2n1 1565519325 KXJGAYOMQQQQQX-UHFFFAOYSA-N 232.287 1.629 0 40 BDAB COC(=O)[C@H]1CC=C(C)C[C@H]1C(=O)OC 5031257 GODQWBQDOFWJQS-DTWKUNHWSA-N 212.245 1.305 0 40 BDAB CC(C)CS(=O)(=O)NCc1ccsc1 38586510 LEMJDJMLGFRXEX-UHFFFAOYSA-N 233.358 1.824 0 40 BDAB O=C(NCC(F)(F)F)c1cncc(F)c1 115271174 AMNQBQCUUPDOPW-UHFFFAOYSA-N 222.141 1.513 0 40 BDAB Cc1cc(C(=O)NCc2cccc(O)c2)on1 38032123 IHAZNYSHNSOZPL-UHFFFAOYSA-N 232.239 1.619 0 40 BDAB O=C(O)c1nc(C2CC2)n2ccccc12 20222657 CMIRTSLVLKSHJO-UHFFFAOYSA-N 202.213 1.910 0 40 BDAB in-vitro O=C(O)CNC(=O)c1ccc(F)cc1Cl 20284693 NZORQYYPXCALCV-UHFFFAOYSA-N 231.610 1.294 0 40 BDAB O=C(Cc1ccsc1)N[C@@H]1CCCNC1 40434217 NAEJOBFXJKWEBM-SNVBAGLBSA-N 224.329 1.159 0 40 BDAB O=C(CNC1=NCCC1)c1ccccc1 238534 CQHPKHQHHAGLCE-UHFFFAOYSA-N 202.257 1.651 0 40 BDAB NC(=O)COC(=O)C1(c2ccccc2)CCCC1 7512659 HDSRBKQRMXPBLD-UHFFFAOYSA-N 247.294 1.527 0 40 BDAB CCCCNC(=O)[C@@H](C)N[C@H](CCC)C(=O)O 36840030 CWGPFPBRJFVMNV-NXEZZACHSA-N 244.335 1.134 0 40 BDAB Cn1nccc1C(=O)Nc1nc2c(s1)CCC2 11695059 YWZZYMMYZARYHH-UHFFFAOYSA-N 248.311 1.618 0 40 BDAB O=C(O)c1cc(OC2CCOCC2)ccn1 40992614 BMOWIZPWTDQPRC-UHFFFAOYSA-N 223.228 1.338 0 40 BDAB O[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21 101784127 QVQHJPYWCKXTFP-HZSPNIEDSA-N 217.312 1.889 0 40 BDAB Cc1csc(CNC(=O)c2ccccn2)n1 21482209 GKRHSMUAQUAYEH-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB O=C1C[C@H](Sc2ccccc2)[C@H]2CO[C@H]1O2 102981523 DHCDASQHIRYVRW-WOPDTQHZSA-N 236.292 1.862 0 40 BDAB CNC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 11919765 OLOKREPGYJVILA-WRWORJQWSA-N 213.277 1.260 0 40 BDAB CCOC(=O)NCc1nc(C)cs1 41569529 RLFZVTQKWKWUNO-UHFFFAOYSA-N 200.263 1.698 0 40 BDAB COc1ccc(CNCc2ncc[nH]2)cc1 22863617 XRAHWJMOHGNSAT-UHFFFAOYSA-N 217.272 1.708 0 40 BDAB CN1CCC(NC(=O)c2cc(C3CC3)[nH]n2)CC1 42386363 TWAHKEOFJIUNSC-UHFFFAOYSA-N 248.330 1.111 0 40 BDAB O=C1CS/C(=C\C(=O)OCc2ccccc2)N1 104727756 DRFPEACUYIVUCS-WDZFZDKYSA-N 249.291 1.434 0 40 BDAB Cc1ccc(CCN2C[C@@H](C(=O)O)CC2=O)cc1 2944833 ARRIDUGUVCPYMT-LBPRGKRZSA-N 247.294 1.471 0 40 BDAB CCOC(=O)/C(O)=C/c1cc(OC)cc(=O)o1 102922537 UNWIJHNOFQKXPG-UITAMQMPSA-N 240.211 1.110 0 40 BDAB CC(=O)N1C[C@H]2CC[C@H]1[C@@H]2Oc1cccnc1 101427244 ILTYGRCIPXIQFX-KGYLQXTDSA-N 232.283 1.470 0 40 BDAB CC(C)N(C)S(=O)(=O)c1ccc(F)cc1 35085298 ADPVYHYPLKBUPS-UHFFFAOYSA-N 231.292 1.855 0 40 BDAB COC(=O)c1c(-c2cnn(C)c2)csc1N 44495208 FZELJNDPDDNWEW-UHFFFAOYSA-N 237.284 1.517 0 40 BDAB in-vitro CCN(CC)S(=O)(=O)c1ccc(CN)s1 12505068 YJWHIDYOHBDWMR-UHFFFAOYSA-N 248.373 1.237 0 40 BDAB in-vitro COC(=O)C[C@@H](C)NC(=O)NC1CCCCC1 75572652 AQMDGAVLHSLQIG-SECBINFHSA-N 242.319 1.570 0 40 BDAB CCCc1cc(C(=O)N2CCCC2)[nH]n1 44863287 CHRBHJLZTXBAOK-UHFFFAOYSA-N 207.277 1.598 0 40 BDAB CN(CCC(F)(F)F)Cc1cc(N)n(C)n1 408715382 BCJPUWBULIZRAY-UHFFFAOYSA-N 236.241 1.387 0 40 BDAB CCC(CC)(CCCN)C1OCCO1 68590709 OILIDFRKGLNAOO-UHFFFAOYSA-N 201.310 1.905 0 40 BDAB CCO[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 26893837 IWSAURYTXKUSGI-HTQZYQBOSA-N 247.291 1.389 0 40 BDAB C[C@@H]1CCNC[C@H]1N(C)C(=O)OC(C)(C)C 117733726 GEUGTHQTDCPAHY-NXEZZACHSA-N 228.336 1.851 0 40 BDAB CCNC(=O)c1cc(-c2ccco2)on1 48693718 RQHRIASXOXJQPL-UHFFFAOYSA-N 206.201 1.684 0 40 BDAB C[C@@H]1CN(C(=O)[C@]2(C)CCNC2)CC(C)(C)O1 62902957 VBTNZRDTPAVZNO-ZWNOBZJWSA-N 240.347 1.012 0 40 BDAB CCS(=O)(=O)CCN1C[C@@H](C)CC[C@@H]1C 76148947 VBTIMLISJQLTOI-QWRGUYRKSA-N 233.377 1.542 0 40 BDAB CN(C)c1nc(Cl)cc(N2CCOCC2)n1 4088619 RXXUOUWOIFWJST-UHFFFAOYSA-N 242.710 1.033 0 40 BDAB Cc1ccc(C(=O)NN2CCOCC2)cc1C 6278093 HWPRAOCPPVNYKI-UHFFFAOYSA-N 234.299 1.280 0 40 BDAB O=C1NC(=S)N/C1=C\c1cccs1 5263586 BHMMWVDJRGROOU-XQRVVYSFSA-N 210.283 1.093 0 40 BDAB O=C([C@H]1CCCO1)N1CCc2ccccc2C1 6341713 UZSOTISHDZRYHE-CYBMUJFWSA-N 231.295 1.750 0 40 BDAB C[C@H](CNC(=O)c1ccc2cc[nH]c2c1)N(C)C 65587261 UICXOHDIKBNRCQ-SNVBAGLBSA-N 245.326 1.848 0 40 BDAB C[C@H]1C[C@H](C)CN(c2ncnc3[nH]cnc23)C1 5687088 VTTAFBQMAUOSRB-IUCAKERBSA-N 231.303 1.835 0 40 BDAB Cc1cc(C)c(CC(=O)NCCC(=O)O)c(C)c1 82554580 BCIJGWGOOJFZGR-UHFFFAOYSA-N 249.310 1.745 0 40 BDAB COC(=O)[C@@H](C)NC(=O)NCc1cccs1 5998926 TZDGCIUDCOQTJA-SSDOTTSWSA-N 242.300 1.109 0 40 BDAB CC1=CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 15416298 KMCMXICWYKCOCL-UHFFFAOYSA-N 231.207 1.204 0 40 BDAB in-vitro Cc1cccc(CN2CCNC[C@H]2CCO)c1 19368006 SCCKKYWEEXYIIU-CQSZACIVSA-N 234.343 1.151 0 40 BDAB OCC[C@H]1CCN(c2cccc(F)n2)C1 78365826 SCMAJGHETQRSSE-SECBINFHSA-N 210.252 1.429 0 40 BDAB CCOC[C@@H](O)CNc1ccc(Cl)cn1 78667377 XNFDNLPTRZFZDS-VIFPVBQESA-N 230.695 1.544 0 40 BDAB CCCNC(=O)COc1ccc(C=O)cc1 19516021 ZZNPCFHBBPDOJA-UHFFFAOYSA-N 221.256 1.404 0 40 BDAB CCOCCCNc1ncccc1C(=O)O 19845252 QPRCTDCKBOVJPQ-UHFFFAOYSA-N 224.260 1.618 0 40 BDAB CN(CCc1ccccc1)C(=O)CC1(N)CCC1 94294618 XPZMJBGRSRQANB-UHFFFAOYSA-N 246.354 1.959 0 40 BDAB c1cc(CNC[C@H]2CCCn3ccnc32)ccn1 84615157 OXYKYMSZFZTWLK-CYBMUJFWSA-N 242.326 1.945 0 40 BDAB CCc1nnnn1CCc1ccccc1 78965181 UGNLNDSPHJCIKY-UHFFFAOYSA-N 202.261 1.478 0 40 BDAB CC[C@](C)(CO)Nc1ncc(Cl)cn1 95411580 MNYCYYHYOSXTKK-SECBINFHSA-N 215.684 1.703 0 40 BDAB COC(=O)C1(C)CCC(C(=O)O)CC1 98210624 CMSGDCCPUJIGNT-UHFFFAOYSA-N 200.234 1.441 0 40 BDAB in-vitro CN(C)c1nccc(N(C)C[C@H]2CCOC2)n1 95963884 XAOSQFYVWKHHPT-SNVBAGLBSA-N 236.319 1.015 0 40 BDAB C[C@H](NC(=O)c1cc(N)nn1C)c1ccccc1 408716396 MNZYYQPFDINODS-VIFPVBQESA-N 244.298 1.493 0 40 BDAB CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC1CCC(O)CC1 85629283 TVXCGIPTSKSCQM-ABLIHOLZSA-N 239.359 1.693 0 40 BDAB Nc1ncnc2c1C(=O)C[C@H](c1cccs1)C2 408712697 JJNLEHZSIMKICX-SSDOTTSWSA-N 245.307 2.033 0 40 BDAB COc1ccc([C@H]2C[C@@]2(CN)CO)cc1 62713319 BDUWDTAIMSONOZ-VXGBXAGGSA-N 207.273 1.120 0 40 BDAB Cc1ccc([C@@H]2C[C@@]2(CN)CO)cc1C 62713706 CYPVXWQTWKVUFC-QWHCGFSZSA-N 205.301 1.728 0 40 BDAB COc1ccc(C)cc1C(=O)N1CCN(C)CC1 61468749 YEGYMLFSXLBNEF-UHFFFAOYSA-N 248.326 1.391 0 40 BDAB CCCCC(=O)Nc1cnc(N(C)C)nc1 125032705 ZNUUUKNIUSTTRL-UHFFFAOYSA-N 222.292 1.671 0 40 BDAB C[C@H](c1nccs1)N(CCO)C1CC1 79436092 DPDAHPFTWLGWBK-MRVPVSSYSA-N 212.318 1.661 0 40 BDAB C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N 213641800 ZSIMEKCEGXWPDZ-ZYHUDNBSSA-N 234.299 1.602 0 40 BDAB COC(=O)c1nc2ccccc2nc1C 34541501 PIMMFAGMQVADTQ-UHFFFAOYSA-N 202.213 1.725 0 40 BDAB Nc1nc(O)cc(C2CN(C3CCCC3)C2)n1 72348424 BIWZUKFUELXBSF-UHFFFAOYSA-N 234.303 1.106 0 40 BDAB O=C(c1cscn1)N1CC[C@@H](c2cc[nH]n2)C1 72381884 MNOPIDQXRGEBMD-MRVPVSSYSA-N 248.311 1.496 0 40 BDAB COC(=O)[C@H]1Cc2ccccc2CN1C 38478337 QADFTFCXDJGMDK-LLVKDONJSA-N 205.257 1.216 0 40 BDAB biogenic COCC(=O)N1CC[C@@H](c2ccc(OC)cc2)C1 38566390 IOJKGNYJZQYNKI-GFCCVEGCSA-N 249.310 1.658 0 40 BDAB CCOc1ccc(S(N)(=O)=O)c(C)c1C 34977946 FRMKTXVSUOALDH-UHFFFAOYSA-N 229.301 1.350 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@H]2C(=O)O)cc1 215949445 ACTCFKNYHNXUGL-UWVGGRQHSA-N 240.280 1.242 0 40 BDAB CCCOc1ccc([C@](C)(O)CN)cc1 32012247 GYAJGSNELNUTES-GFCCVEGCSA-N 209.289 1.642 0 40 BDAB OCCN1CCC[C@@H](c2ccccn2)C1 72381323 BTTSYNKLEYNRJC-LLVKDONJSA-N 206.289 1.253 0 40 BDAB Brc1ncccc1[C@H]1CO1 217528689 QBUZOKXRPKTHGP-ZCFIWIBFSA-N 200.035 1.915 0 40 BDAB O=C(O)[C@H]1CC[C@@H](c2ccccc2)NC1 75606267 UJTBCSSYKUVVKH-QWRGUYRKSA-N 205.257 1.812 0 40 BDAB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)NC 40488196 OXRNNZCZIIBOHQ-SECBINFHSA-N 230.267 1.248 0 40 BDAB COC(=O)c1ccc(COC[C@@H]2CCNC2)cc1 42773850 RTDWRYRPRKOXQS-GFCCVEGCSA-N 249.310 1.599 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@@H]2C(=O)O)o1 82376399 OXJRBCKEGPFUFX-BDAKNGLRSA-N 209.245 1.318 0 40 BDAB C[C@H](c1nccs1)N1CCC[C@H](CO)C1 43220360 VLGMOLAFUBVKKH-ZJUUUORDSA-N 226.345 1.908 0 40 BDAB NCCOc1ccccc1OC(F)F 89262704 QAIKGVSGEPLFBK-UHFFFAOYSA-N 203.188 1.626 0 40 BDAB C[C@@]1(O)CCN(C(=O)OCc2ccccc2)C1 82046719 NNPKZONNGQHEFW-CYBMUJFWSA-N 235.283 1.780 0 40 BDAB Cn1ccnc1SC[C@@H]1CCCCN1 43495220 GSBMPLSYKWZNSE-VIFPVBQESA-N 211.334 1.654 0 40 BDAB Cc1noc(C)c1CC(=O)NCc1ccco1 44442913 JNXQPXCKNBVTPO-UHFFFAOYSA-N 234.255 1.743 0 40 BDAB Cc1cccc(-n2nc(C)cc(C(=O)O)c2=O)c1 89263259 RXYDIFYKYDIMBV-UHFFFAOYSA-N 244.250 1.548 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@@H]1c1cccc(N)c1 96510130 MHCWBJKOHUIEQX-NXEZZACHSA-N 211.286 1.169 0 40 BDAB Cn1cccc(C(=O)N[C@H]2CCC[C@H]2F)c1=O 334454013 DWNZOJIXUGQETB-ZJUUUORDSA-N 238.262 1.006 0 40 BDAB CC(C)(C)NC(=O)N1CCC[C@@H](CC(N)=O)C1 97097879 BTJMETYDUWQVQF-VIFPVBQESA-N 241.335 1.082 0 40 BDAB Cc1ncc(Br)cc1CN 95935680 DDTSJJRCDJTGPD-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB O=C(O)c1cn(C2CCSCC2)nn1 96516310 YESJDIBIVKEYHG-UHFFFAOYSA-N 213.262 1.044 0 40 BDAB COc1cnccc1I 96304654 FRLJNIIXFJXKOC-UHFFFAOYSA-N 235.024 1.695 0 40 BDAB CC[C@H](C(=O)NC[C@H]1CO1)c1ccccc1 95097077 YKYRAHICBRTURJ-RYUDHWBXSA-N 219.284 1.695 0 40 BDAB O=C1CCC[C@H]2NC[C@@H](c3ccccc3)[C@@H]2N1 95951743 VQVPWKVKPQWWHG-SCRDCRAPSA-N 230.311 1.411 0 40 BDAB biogenic CCOCCN1CCC[C@H](Cc2ccn[nH]2)C1 257253364 JYPGHPLGFHOVRY-GFCCVEGCSA-N 237.347 1.701 0 40 BDAB COC(=O)c1nn2c(c1Cl)OCCC2 261034687 GNKKJOVYBDASLZ-UHFFFAOYSA-N 216.624 1.106 0 40 BDAB O=C(O)c1ccc(C(F)(F)C(F)(F)F)nn1 91252425 UGUVCAZFUVVJOW-UHFFFAOYSA-N 242.103 1.829 0 40 BDAB CC(C)N(CCC(=O)O)C(=O)[C@@H]1C[C@H]1C1CC1 97035612 WYGIVIKVGZISCX-WDEREUQCSA-N 239.315 1.744 0 40 BDAB Cc1cc(C(F)(F)F)nc([C@@H]2COCCN2)n1 19686711 BAPWTKULDQYSML-ZETCQYMHSA-N 247.220 1.465 0 40 BDAB C[C@@H]1CN([C@H](C)c2nc(C3CC3)no2)CCO1 106107028 KERBMEGJNIOMFH-RKDXNWHRSA-N 237.303 1.729 0 40 BDAB CC(=O)C[C@@H](O)C(Cl)(Cl)Cl 160262 HWXDMAWAKHEIDB-SCSAIBSYSA-N 205.468 1.697 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CSCN2)c1C 19482430 IOQXZBGGGUEHQJ-LLVKDONJSA-N 236.340 1.904 0 40 BDAB in-vitro N=C(N)SCCC(=O)Nc1ccccc1 4721613 XPNOIADGBDNCBT-UHFFFAOYSA-N 223.301 1.642 0 40 BDAB Cc1ccc(CNc2n[nH]c(N)n2)cc1 5018873 SLHNRUFBMRWCLR-UHFFFAOYSA-N 203.249 1.307 0 40 BDAB C=COc1ccc(N2C(=O)C=CC2=O)cc1 5480685 IIBPOJYRPRIYHK-UHFFFAOYSA-N 215.208 1.638 0 40 BDAB CC[C@@H]1Oc2ncc(Cl)cc2NC1=O 5719147 YEDDJHSXROFYOL-ZETCQYMHSA-N 212.636 1.845 0 40 BDAB O=C1c2ccsc2CN2C(=O)CC[C@H]12 5758711 YQBMZTAUIXNXAY-SSDOTTSWSA-N 207.254 1.435 0 40 BDAB CCOC(=O)[C@@H](CNC)Cc1cccc(C)c1 12649790 AKJNNENPVDCYPU-CYBMUJFWSA-N 235.327 1.936 0 40 BDAB Nc1cc(N)nc(N2CCc3ccccc32)n1 13637649 VMBIVQIFZRQAMB-UHFFFAOYSA-N 227.271 1.335 0 40 BDAB NC[C@H]1CN(Cc2cccc(Cl)c2)CCO1 16083133 MSRSSSIIOKVGIL-LBPRGKRZSA-N 240.734 1.500 0 40 BDAB O=C1OCC/C1=C/c1ccc2c(c1)OCO2 1591950 UZLHPXPKYRQXJV-UITAMQMPSA-N 218.208 1.746 0 40 BDAB CCCC[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O 17300358 LJWUTANURKRFJU-SSDOTTSWSA-N 249.274 1.408 0 40 BDAB O=C(CC1CC1)N1CC[C@H](Oc2ncccn2)C1 575604878 CPGBDUBVBMCVOJ-NSHDSACASA-N 247.298 1.256 0 40 BDAB N[C@@H](Cc1cccc2cc[nH]c12)C(=O)O 33994122 PQDAIODTDQJFBL-VIFPVBQESA-N 204.229 1.122 0 40 BDAB CC(C)C(=O)Nc1nnc2n1CCCS2 17113032 IMDLTEZOPZESRL-UHFFFAOYSA-N 226.305 1.368 0 40 BDAB Cc1cc(N[C@@H]2CC[C@@]2(C)O)nc(C2CC2)n1 1776009526 RTDJPBCMDBEOCI-ZWNOBZJWSA-N 233.315 1.988 0 40 BDAB Cc1noc(C)c1CC(=O)NC1CCCC1 32716583 ZYCSURBYPYCDHV-UHFFFAOYSA-N 222.288 1.893 0 40 BDAB CN1CCN(C(=O)C[C@H]2C=CCC2)CC1 32747666 JLLUOVVSJLTOFZ-NSHDSACASA-N 208.305 1.117 0 40 BDAB O=C(CC1CCOCC1)N[C@@H]1CCCC[C@@H]1O 95441373 UOGMUXFUBUJHPK-NEPJUHHUSA-N 241.331 1.223 0 40 BDAB C[C@@H](C(N)=O)N(C)CCOc1ccccc1F 16422786 FBOREEBVLRJPMV-VIFPVBQESA-N 240.278 1.010 0 40 BDAB CCCCS(=O)(=O)N1CCC[C@@H](C)C1 1732468 AOKHUNVDDLTVSP-SNVBAGLBSA-N 219.350 1.848 0 40 BDAB CCC1(CC(C)(C)Cl)C(=O)NC(=O)NC1=O 1752381 BWVBTIWBVQDSQO-UHFFFAOYSA-N 246.694 1.156 0 40 BDAB N#CN1CC[C@H]2CC3(CC[C@@H]2C1)OCCO3 1762048 VRGCPBRJHREASN-WDEREUQCSA-N 222.288 1.333 0 40 BDAB CO[P@@](C)(=O)c1ccc(N(C)C)cc1 2045731 NBVREGKWRATNOB-CQSZACIVSA-N 213.217 1.932 0 40 BDAB CC(=O)N1C=C([C@H]2CCCCN2)CCC1 4098568 APKLQIQRPUDADG-GFCCVEGCSA-N 208.305 1.655 0 40 BDAB biogenic,in-vitro O=C(O)C(=O)N1CCC[C@@H]1c1ccccc1 83905980 FCXCOIXAIMTDEH-SNVBAGLBSA-N 219.240 1.435 0 40 BDAB COC(=O)C[C@H](CN)c1ccccc1F 57496482 BYBANSMEKDMHGN-MRVPVSSYSA-N 211.236 1.431 0 40 BDAB CN1CCc2c(c3c(n2C)CCN(C)C3)C1 488738 IFSHPVVQGNXQAD-UHFFFAOYSA-N 219.332 1.001 0 40 BDAB biogenic CC(C)CNC(=O)C(=O)N[C@H]1CCCC[C@H]1C 8221986 LWCRTDOJVZQSOO-MNOVXSKESA-N 240.347 1.454 0 40 BDAB O=C1NC(=O)/C(=C\c2ccccc2Cl)N1 12341587 CVCARONLQOISKW-VMPITWQZSA-N 222.631 1.520 0 40 BDAB O=C(C[C@@H]1CCCN1)Nc1ccc2[nH]ncc2c1 42166793 KJMNGCOCBDFOBQ-JTQLQIEISA-N 244.298 1.644 0 40 BDAB CCCN(CC(=O)OC)C(=O)c1ccoc1C 42287442 UZKFINPLDULOFS-UHFFFAOYSA-N 239.271 1.613 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C[S@@](=O)O)C(=O)C2 104272481 RJKJVBJXQGOMRP-OIBJUYFYSA-N 216.302 1.604 0 40 BDAB CCCO[C@H]1CCCN(C[C@H](O)CC)C1 42424377 GFICAUSNQURDMG-NEPJUHHUSA-N 215.337 1.648 0 40 BDAB COC(=O)c1cc2cccc(OC)c2[nH]1 34451423 OMKLIYMSJTUMRD-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB CN1C(=O)N(c2ccccc2)[C@@H](O)C1(C)C 1274188 XATVZHFTAJAPID-JTQLQIEISA-N 220.272 1.655 0 40 BDAB O=C(O)c1cccc(CNC(=O)[C@H]2CCCO2)c1 37716417 GFYFMEHDUUGYRI-LLVKDONJSA-N 249.266 1.180 0 40 BDAB O=C(O)c1cccc(CNC(=O)[C@@H]2CCCO2)c1 37716416 GFYFMEHDUUGYRI-NSHDSACASA-N 249.266 1.180 0 40 BDAB CNC(=O)[C@H](C)Sc1nc2ccccc2[nH]1 26401449 IUQMBULNAIRFRZ-ZETCQYMHSA-N 235.312 1.790 0 40 BDAB CC(=O)[C@H](c1ccccc1)N1CCOCC1 20267919 DLJPYFJGCHICGP-CYBMUJFWSA-N 219.284 1.649 0 40 BDAB C[C@H](N)C(=O)c1ccc(Br)cc1 58114643 QYLHFDPIVWASPH-LURJTMIESA-N 228.089 1.979 0 40 BDAB C[C@H](C(=O)Nc1nccs1)n1cccn1 28193078 RCAMZHKAQHBTEY-SSDOTTSWSA-N 222.273 1.539 0 40 BDAB CC(=O)c1c(Br)c(C)nn1C 62701930 LKURTJRLZDIJOC-UHFFFAOYSA-N 217.066 1.694 0 40 BDAB Cc1ccc([C@H]2CCCN2CC(N)=O)cc1 12865353 GICUWMNIYIEDJL-GFCCVEGCSA-N 218.300 1.617 0 40 BDAB CN[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1 307687579 DRROTPCCFFMHNX-TXEJJXNPSA-N 234.299 1.663 0 40 BDAB CON(C)C(=O)c1cc2ccccc2[nH]1 38235439 VRWATQWEBYZACT-UHFFFAOYSA-N 204.229 1.801 0 40 BDAB in-vitro COc1ccc(-c2noc([C@H](C)O)n2)cc1 82430417 QAXCUKSQVXLJFS-ZETCQYMHSA-N 220.228 1.799 0 40 BDAB COC(=O)[C@@H]1NCC[C@H]1c1ccccc1 59939669 RSBPLPJKAAQLFC-WDEREUQCSA-N 205.257 1.305 0 40 BDAB C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)O 5429252 RBSTWSHINSDQFV-LURJTMIESA-N 242.662 1.935 0 40 BDAB COC(=O)c1ccc2ncc3c(=O)o[nH]c3c2c1 64874534 XRJRBMQGMXVXSL-UHFFFAOYSA-N 244.206 1.456 0 40 BDAB N[C@H](c1cccc(C(F)(F)F)c1)[C@@H](O)C(=O)O 8700607 PSSPHPYIWVLSKB-HTQZYQBOSA-N 249.188 1.151 0 40 BDAB COc1cccc(OC2CCNCC2)n1 6718320 KOWNYZRYOXSALD-UHFFFAOYSA-N 208.261 1.221 0 40 BDAB CCn1nc(C)nc1-c1ccccc1O 8990966 HSIJNPWNHKASAG-UHFFFAOYSA-N 203.245 1.979 0 40 BDAB COc1ccc(-c2n[nH]c([C@@H](C)N)n2)cc1OC 61843987 NRGOWBJGEOYKJB-SSDOTTSWSA-N 248.286 1.509 0 40 BDAB Cc1nc(C)c(CN(CCO)C(C)C)s1 84062426 FTXFEVUXLVXNNG-UHFFFAOYSA-N 228.361 1.963 0 40 BDAB Cc1ccc(CCNC(=O)[C@H]2C[C@H]2C(=O)O)cc1 97036760 ZDJNLCACLQAUIL-NWDGAFQWSA-N 247.294 1.374 0 40 BDAB O=C(N[C@H]1CCc2nccn2C1)c1ccncc1 97197363 VMKJHQRXTMTKGK-NSHDSACASA-N 242.282 1.023 0 40 BDAB CC/C=C/C(=O)NCCc1ccccn1 78393439 DWQVHRWIKYZUPE-XVNBXDOJSA-N 204.273 1.707 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(F)c2F)CCN1 88058979 CHZCQTLEXAFKEF-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB CC(C)(C)OC(=O)Nn1cccc1C(N)=O 98209716 NDPXBGQXFWYSOE-UHFFFAOYSA-N 225.248 1.066 0 40 BDAB in-vitro COC(=O)c1ccc(CSCC(N)=O)cc1 9949400 HKUXMLFGEGQROP-UHFFFAOYSA-N 239.296 1.192 0 40 BDAB Cc1nnc2ccc(N[C@@H]3C=CCCC3)nn12 89740959 BNGFSDKWNOAELE-SNVBAGLBSA-N 229.287 1.953 0 40 BDAB O[C@@H]1C[C@H]2CN[C@@H](CC3CCCCC3)CN2C1 66351402 GUVXXDLHUYKJCZ-MELADBBJSA-N 238.375 1.364 0 40 BDAB CC1=N[C@H](N2CCc3ccccc3C2)NC(O)=C1 67341154 KLJZCIREHKGOFV-AWEZNQCLSA-N 243.310 1.792 0 40 BDAB NCCS(=O)(=O)Cc1ccccc1Cl 26509233 NSNUZMQZTWOFFX-UHFFFAOYSA-N 233.720 1.214 0 40 BDAB COc1ccc(C[C@@H]2CCC(=O)O2)c(OC)c1 97092 DIBOBZWXYMABIA-NSHDSACASA-N 236.267 1.952 0 40 BDAB biogenic CCc1nc(=NCCNC(CC)CC)s[nH]1 521398572 QLGPUQCNEKVCEU-UHFFFAOYSA-N 242.392 1.713 0 40 BDAB c1ccc(CCCNC2=NCCCCN2)cc1 521396958 UBAZYPGVOJMPQX-UHFFFAOYSA-N 231.343 1.948 0 40 BDAB Cc1cc(N)ncc1CNC(=O)OC(C)(C)C 72223076 YXJQZUPWPPWERM-UHFFFAOYSA-N 237.303 1.997 0 40 BDAB CCOC(=O)[C@@H]1NC(=O)c2ccccc21 36467142 HFJNMJOZXCUKLQ-SECBINFHSA-N 205.213 1.034 0 40 BDAB CC(C)(C)C(=O)N1CC[C@H](c2cc[nH]n2)C1 72187534 MBFRWCCMTHWWEP-VIFPVBQESA-N 221.304 1.772 0 40 BDAB CC(=O)CNC(=O)OCc1ccccc1 32602822 GVRXLHLFAABVLJ-UHFFFAOYSA-N 207.229 1.502 0 40 BDAB in-vivo O=C(N[C@@H](C(=O)O)c1ccccc1)[C@@H]1CCCO1 11890465 PNXOCTYUXPUBNW-WDEREUQCSA-N 249.266 1.108 0 40 BDAB Nc1ncncc1C(=O)OCc1ccccc1 217687933 NUDXZVNOWKFCKL-UHFFFAOYSA-N 229.239 1.416 0 40 BDAB O=C1NC(=O)[C@H](Cc2ccccc2F)S1 218822971 DDZBWNIXOJEHGH-QMMMGPOBSA-N 225.244 1.720 0 40 BDAB CC(C)(C)C(=O)N1CC[C@@H](c2ccnc(N)n2)C1 72383311 ZOLPPXCXFZIJFQ-SECBINFHSA-N 248.330 1.421 0 40 BDAB N[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 35679720 KSBNFGUHOPHGRA-MRVPVSSYSA-N 244.216 1.769 0 40 BDAB COCc1nc([C@@H]2CCCCN2C(C)=O)no1 72382239 ANHDPPJZPIVYNI-VIFPVBQESA-N 239.275 1.290 0 40 BDAB O=C1CCC[C@H]2NC[C@H](c3cccc(F)c3)[C@H]2N1 212420219 RKJMJKFYRCNIRL-YRGRVCCFSA-N 248.301 1.550 0 40 BDAB CCOCCO[C@H]1CN[C@H](C(C)C)C1 217862347 YDWZNYYNSUAFFI-MNOVXSKESA-N 201.310 1.426 0 40 BDAB C[C@H]1C[C@@](O)(c2ccccc2)[C@H](C)CN1 72434042 QBPQEQQKSQOQBI-MDZLAQPJSA-N 205.301 1.892 0 40 BDAB Cc1nc(NC[C@H]2CCCO2)ncc1C(=O)O 40175408 DSQDDLURSHNMDB-MRVPVSSYSA-N 237.259 1.074 0 40 BDAB O=Cc1ccc(N2CCOCC2=O)cc1Cl 228944952 KIOUGJUNGPRUOY-UHFFFAOYSA-N 239.658 1.516 0 40 BDAB Cn1ccnc1SCC1CCNCC1 43498128 RIKHMRAVPJMKCE-UHFFFAOYSA-N 211.334 1.512 0 40 BDAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](CN)C1 225607304 WZBGXWRNEQOOCJ-ZYHUDNBSSA-N 224.735 1.944 0 40 BDAB CCCOC(=O)c1ccc(N(C)C)c(N)c1 48671173 KZGGMTOKXPAVSJ-UHFFFAOYSA-N 222.288 1.902 0 40 BDAB CCS(=O)(=O)c1ccc(NC)c(N)c1 81991240 PUDJLGMEUVHMJG-UHFFFAOYSA-N 214.290 1.104 0 40 BDAB Cc1ccsc1C(=O)N1CCO[C@H](C)C1 40480964 SWGQVFOLMLOJAZ-SECBINFHSA-N 225.313 1.917 0 40 BDAB Cc1n[nH]c(=O)c(C(=O)N2CCC(C)(C)C2)c1C 81352678 LSZUGRDOMJHOBM-UHFFFAOYSA-N 249.314 1.259 0 40 BDAB CON(C)C(=O)c1cccnc1C(C)C 225734207 VADKHNXRFYZEKH-UHFFFAOYSA-N 208.261 1.838 0 40 BDAB CC[C@H]1[C@H](N)CCN1C(=O)OC(C)(C)C 82370865 PMPYKOTYYOFJRY-BDAKNGLRSA-N 214.309 1.733 0 40 BDAB CN(C)[C@@H]1CCCC[C@@H]1N(CC(=O)O)C1CC1 83318631 OBNPJSIATLEXTA-NEPJUHHUSA-N 240.347 1.408 0 40 BDAB COCCN1CCC[C@H](c2nc(C)c[nH]2)C1 257228006 FRYLWTCHNBKDDM-NSHDSACASA-N 223.320 1.544 0 40 BDAB COc1nc(C)c(Br)cc1C=O 257923249 DMLIBWJCOQNJMU-UHFFFAOYSA-N 230.061 1.974 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1O 95090623 LAAWJBZTSKAZNN-IUCAKERBSA-N 229.320 1.870 0 40 BDAB COc1cccc2nccc(C(=O)O)c12 96029097 JKJHFNHEVOCIQG-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB Cc1ccc(C(=O)Nc2nnn(C)n2)c(C)c1 557882 GBLXPCODPIASOI-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB CNC(=O)Nc1cccc(C(=O)NC)c1C 58217295 CIUJRMBAGRPCJE-UHFFFAOYSA-N 221.260 1.106 0 40 BDAB O=C(O)c1cnc(COc2ccccc2F)nc1 58042386 GIFAOPDRHKUZKW-UHFFFAOYSA-N 248.213 1.893 0 40 BDAB CC(C)Nc1ncccc1C(=O)N(C)C 96411818 FZDSOHOHCVRJNU-UHFFFAOYSA-N 207.277 1.604 0 40 BDAB COCCNCc1cccn1CC(C)C 85584207 UMNMTTTVLVEOCM-UHFFFAOYSA-N 210.321 1.880 0 40 BDAB CCc1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 89284860 YDFAQGYGIOEMKV-CQSZACIVSA-N 246.354 1.946 0 40 BDAB O=C(Nc1cc(O)cc(F)c1)c1ccon1 95979238 NIDIMTVHSAGBSL-UHFFFAOYSA-N 222.175 1.772 0 40 BDAB O=P(O)(O)C(F)(F)[C@@H](F)C(F)(F)F 116714073 KQFJTDUPFRBQAW-SFOWXEAESA-N 232.016 1.657 0 40 BDAB C=C(OC(=O)c1ccccc1)C(=O)OC 32302063 WWNGBMDVYSNISP-UHFFFAOYSA-N 206.197 1.530 0 40 BDAB Cc1cnn(-c2nccc(C(F)(F)F)n2)c1 1775986050 REERUKPMCZJTNP-UHFFFAOYSA-N 228.177 1.990 0 40 BDAB O=C1CC[C@H](c2nc3ccccc3o2)C(=O)N1 5721767 BPJJXIGYEZKQKP-ZETCQYMHSA-N 230.223 1.348 0 40 BDAB NCC1CCN(c2ncnc3ccsc23)CC1 12370760 ZKNFKYHZGAWSEG-UHFFFAOYSA-N 248.355 1.866 0 40 BDAB Cc1ccn([C@@H](C)[C@H]2CCCN2CC(=O)O)n1 12398665 HRUMMVJANJKEAO-WDEREUQCSA-N 237.303 1.302 0 40 BDAB CCC(=O)NC[C@@H]1CCCN2CCCC[C@@H]12 17466966 LDCQPTDRQJWLOD-RYUDHWBXSA-N 224.348 1.777 0 40 BDAB COCCNc1nnc([C@@H]2CCOC2)s1 12158426 PPTYSXODWDNOIB-SSDOTTSWSA-N 229.305 1.100 0 40 BDAB O=C(Nc1cccnc1)[C@@H]1CCc2nc[nH]c2C1 79637954 WEUNYSJEOQEVFY-SECBINFHSA-N 242.282 1.548 0 40 BDAB O=C(N[C@@H]1CCCN(CC(F)F)C1)C1CC1 2086854508 KFECGASDGIALGG-SECBINFHSA-N 232.274 1.242 0 40 BDAB CC(=O)[C@@H](c1ccccc1)N1CCOCC1 20267921 DLJPYFJGCHICGP-ZDUSSCGKSA-N 219.284 1.649 0 40 BDAB COC(=O)c1cnc(N2CCCCC2)cn1 40448864 JRAKMRDSYIXCPF-UHFFFAOYSA-N 221.260 1.254 0 40 BDAB O=C(O)Cc1c[nH]nc1-c1ccc(F)cc1 20438805 OZRWTIQMBSWTIR-UHFFFAOYSA-N 220.203 1.843 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)C(C)(C)C 40520842 KFEPSTOSRCAYFC-VIFPVBQESA-N 209.293 1.434 0 40 BDAB Cc1nnc(-c2cccc(C(=O)O)c2)o1 32010224 DYKMCOQUESTIOY-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB in-vitro CN1CCC(NCc2ccccn2)CC1 16189029 SCFPQNGHMLSYHX-UHFFFAOYSA-N 205.305 1.265 0 40 BDAB Cc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 1453011 AUTCHGUUOVSZOZ-VIFPVBQESA-N 221.281 1.889 0 40 BDAB COC(OC)[C@@H]1CC=CCC[C@@H]1C(=O)O 1610949 NIBCDSVXZYFEEN-DTWKUNHWSA-N 214.261 1.662 0 40 BDAB Cc1cc(Nc2ccc(CCO)cc2)nc(N)n1 1679315 XQUMBEDPEOLVDH-UHFFFAOYSA-N 244.298 1.646 0 40 BDAB C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(C)C1=O 1712802 RRUFUWREHWOCAK-ONGXEEELSA-N 217.268 1.795 0 40 BDAB CCOC(=O)C(C)(C(=O)OCC)C(C)C 1720926 NQSVPQIOJRYMGQ-UHFFFAOYSA-N 216.277 1.775 0 40 BDAB in-vitro O=C1CCCCCCCS(=O)(=O)C1 1722005 QQHLNGMLINTFMD-UHFFFAOYSA-N 204.291 1.325 0 40 BDAB Cc1ccc(Br)cc1NC(=O)CN 37043909 QUDOYGLLTNTPSV-UHFFFAOYSA-N 243.104 1.655 0 40 BDAB in-vitro COc1ccccc1NC1=CS(=O)(=O)CC1 3866506 QCHQABVOPOUDIM-UHFFFAOYSA-N 239.296 1.767 0 40 BDAB CCC(=O)NCCCNC(=O)c1ccc(C)nc1 4985717 UKKUCROSCKAFKY-UHFFFAOYSA-N 249.314 1.036 0 40 BDAB CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12CC2 4995880 SBUPRJCPIBHZOI-VLEAKVRGSA-N 231.295 1.592 0 40 BDAB O=C1NC2=NO[C@H](c3ccccc3)[C@H]2S1 6864481 UUOBCOICQZCAPJ-HTQZYQBOSA-N 220.253 1.896 0 40 BDAB COc1ccc(N2C(=S)SC[C@H]2O)cc1 8487532 PNHNIQQYMCNYDZ-SECBINFHSA-N 241.337 1.852 0 40 BDAB CCOC(=O)CC(=O)C(F)(F)Br 100043420 DCOGKVHCIAKKQH-UHFFFAOYSA-N 245.019 1.496 0 40 BDAB CCCNC(=O)[C@H](C)N1CCC[C@H](C)C1 52635165 LTDFOLRWEVUWFZ-QWRGUYRKSA-N 212.337 1.633 0 40 BDAB N=C1N(N)Cc2ccccc2C12CCOCC2 103851603 BIFYOOWKVHQPOT-UHFFFAOYSA-N 231.299 1.401 0 40 BDAB CC[C@H](C(=O)O)N1CCc2ccccc21 37374299 OVAHGWFSWLJLTR-SNVBAGLBSA-N 205.257 1.912 0 40 BDAB CCn1cc(N)c(-c2nnc3n2CCCC3)n1 12398956 MSUAGIOTZJSSBD-UHFFFAOYSA-N 232.291 1.080 0 40 BDAB CCc1ccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2C)cc1 57956246 BXELZOKBJRIZON-WCQYABFASA-N 247.294 1.853 0 40 BDAB C[C@H](Oc1cc(F)cc(F)c1)C(=O)O 54931857 MAKQMEZFIHUURM-YFKPBYRVSA-N 202.156 1.817 0 40 BDAB O=C(O)CCOCC(F)(F)C(F)F 34958317 ZGNWNOOHLITDJW-UHFFFAOYSA-N 204.119 1.378 0 40 BDAB in-vitro CC(C)(C)OC(=O)NCc1scnc1N 57354270 NUSOOQIYKAIJQE-UHFFFAOYSA-N 229.305 1.750 0 40 BDAB O=C(NCCCOCC1CC1)c1ccc[nH]1 58353030 XINFGYIHEYRAHZ-UHFFFAOYSA-N 222.288 1.561 0 40 BDAB CN(C)CCCNC(=S)NC1CCCCC1 2268691 OFUPGZRWOPEKPX-UHFFFAOYSA-N 243.420 1.735 0 40 BDAB C[C@H](NC(=O)Cn1cccn1)c1ccccn1 48234244 CMGOVIAYWHXDRV-JTQLQIEISA-N 230.271 1.156 0 40 BDAB CCn1ccc(CNCc2cn(CC)nc2C)n1 20349824 FPANGCQAYZTJLG-UHFFFAOYSA-N 247.346 1.718 0 40 BDAB CCC(=O)NCc1ccc(NC(C)=O)cc1 12977113 HGHAQBIIKFPUGD-UHFFFAOYSA-N 220.272 1.671 0 40 BDAB Cc1nnc(CN[C@H](C)[C@@H](C)n2cccn2)o1 70008611 JQBUTONZWXNORF-RKDXNWHRSA-N 235.291 1.314 0 40 BDAB CN(C)C1CCN(C(=O)c2ccccn2)CC1 69351737 GGIVHSRIUPTWHA-UHFFFAOYSA-N 233.315 1.248 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@H]2[C@H](C)N)n1C 63193703 RVNDHKMVJYHJTP-RYUDHWBXSA-N 249.358 1.675 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](C)[C@H]2CN)n1C 70176120 RUUWUGZSRDDLGI-GXFFZTMASA-N 249.358 1.533 0 40 BDAB C/C(=C\C(=O)O)C(=O)Nc1nccs1 4471906 NIDVXKGVPOVHGT-SNAWJCMRSA-N 212.230 1.113 0 40 BDAB Cc1ncc(C(=O)N2CCC[C@H]2C(=O)O)s1 82243501 UPIXQCQGZMGPHK-ZETCQYMHSA-N 240.284 1.141 0 40 BDAB O=c1[nH]cnc2ncc(-c3ccccc3)nc12 6557704 VGGMMAPLRYTTGG-UHFFFAOYSA-N 224.223 1.380 0 40 BDAB O=C(c1c(O)cc(F)cc1F)N1CCCC1 66041571 GGBIQVOUSHQIOQ-UHFFFAOYSA-N 227.210 1.906 0 40 BDAB CNCCc1nccc(C(F)(F)F)n1 70948808 PYFZKURZHPUNDM-UHFFFAOYSA-N 205.183 1.257 0 40 BDAB O=C(O)CCN1CCN(Cc2ccccc2)CC1 19362214 OKMRLRFCLKDMTG-UHFFFAOYSA-N 248.326 1.279 0 40 BDAB CCNS(=O)(=O)c1cc(C)c(C)cc1OC 9061923 KAULKXXDQVQMPX-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB COc1ccc([C@@H](NCCO)C(F)(F)F)cc1 96002589 NFBWKKMPYTWGIZ-SNVBAGLBSA-N 249.232 1.881 0 40 BDAB CN(C)c1ccc([C@@H]2CCCNC2)nc1 19686622 XIVYSBDUWQQLAL-SNVBAGLBSA-N 205.305 1.615 0 40 BDAB CCCCNCCNc1nc(C)cc(C)n1 62717884 XWHNZQQVWOMASW-UHFFFAOYSA-N 222.336 1.895 0 40 BDAB CNC(=O)NC[C@@H](c1ccco1)N1CCCC1 71862954 WOCNABBLCIHVPE-JTQLQIEISA-N 237.303 1.346 0 40 BDAB C[C@@H]1CCC[C@@H](CCNS(C)(=O)=O)C1 71909137 WGTQCNMWMHXXSR-ZJUUUORDSA-N 219.350 1.752 0 40 BDAB CC(=O)N(C)Cc1cc(Cl)cn1C 95411440 ZATPCJIZSSZTOY-UHFFFAOYSA-N 200.669 1.657 0 40 BDAB Cc1cc(C(=O)N2CCOc3ncccc32)on1 95407246 YMDNZGMMTCRJMO-UHFFFAOYSA-N 245.238 1.417 0 40 BDAB CCS(=O)(=O)C[C@H](C)N(C)C(=O)C1CCC1 78676978 JKVHDPSEZRINFZ-VIFPVBQESA-N 247.360 1.068 0 40 BDAB CC(C)n1c(-c2nonc2N)nc2cnccc21 88865561 VCPUTXGTZBLPDK-UHFFFAOYSA-N 244.258 1.644 0 40 BDAB Cc1cccc(NC(=O)Cn2nc(C)cc2C)n1 27982413 NFPQJAZRUKBXHU-UHFFFAOYSA-N 244.298 1.842 0 40 BDAB CN[C@@](C)(C(=O)O)c1c(F)cccc1F 37180607 UVIKBQXCFHBYBU-SNVBAGLBSA-N 215.199 1.484 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1 33413882 ZVWAUVOJMXWTPF-CMPLNLGQSA-N 233.267 1.681 0 40 BDAB CC(=O)N1CC[C@H](c2nn(C)c3ncccc23)C1 72381491 RPVSVZUCHZBXHF-JTQLQIEISA-N 244.298 1.304 0 40 BDAB CN[C@@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C 72207640 CWISESPKYLRZOQ-UWVGGRQHSA-N 228.336 1.994 0 40 BDAB CC(C)c1cc(NC(=O)Cn2ccnc2)on1 44895966 GBPWZBUFIUUSIT-UHFFFAOYSA-N 234.259 1.633 0 40 BDAB CCC[C@@H](N)CN1CCN(CCC)CC1 36873579 AENFXKDCVHKIFD-GFCCVEGCSA-N 213.369 1.141 0 40 BDAB Cc1nc(C(=O)O)cc([C@H]2CCCN(C)C2)n1 72344041 NSFDCWYYCJXMPJ-VIFPVBQESA-N 235.287 1.292 0 40 BDAB O=C1NC[C@H](Cc2ccc(CO)s2)CO1 218691963 DHZXKYSLLPMQNR-ZETCQYMHSA-N 227.285 1.139 0 40 BDAB CCCC(=O)NCCc1nc(C)cs1 31848984 DSFWDERZGSNZOO-UHFFFAOYSA-N 212.318 1.910 0 40 BDAB COC(=O)c1cc(N)ccc1NC(C)C 41046095 HVKWRPOXOBGLRB-UHFFFAOYSA-N 208.261 1.876 0 40 BDAB O=C(c1ccncc1)N1CC[C@@H](c2cc[nH]n2)C1 72381744 WZYNSBSKGZVQFV-LLVKDONJSA-N 242.282 1.434 0 40 BDAB CC[C@H](C)NC(=O)NCCN1CCCCC1 13745927 GIWKRNYIMSJXSP-NSHDSACASA-N 227.352 1.570 0 40 BDAB CN(CCCC(=O)O)C(=O)C1CC=CC1 82865955 BBDJDAPXRVOOII-UHFFFAOYSA-N 211.261 1.276 0 40 BDAB O=C(O)Cc1cc(NCc2ccccc2)ncn1 84551974 LJIBVDWGHFXGKH-UHFFFAOYSA-N 243.266 1.716 0 40 BDAB Cc1nc([C@H](N)Cc2ccccc2)n[nH]1 48630507 HKVILAHXKCWSBA-SNVBAGLBSA-N 202.261 1.356 0 40 BDAB COC(=O)C[C@@H](C)NCCN1CCCCC1 47219167 WPRYESSFOMFQJP-LLVKDONJSA-N 228.336 1.014 0 40 BDAB CCS(=O)(=O)C(Cl)(Cl)C(C)=O 96518137 JBDJBVFWXYWKFC-UHFFFAOYSA-N 219.089 1.142 0 40 BDAB C[C@@H]1NCC[C@@H]1NC(=O)OC(C)(C)C 84237391 FIZGQOZZMQMOQI-YUMQZZPRSA-N 200.282 1.262 0 40 BDAB in-vitro NCc1nnc2n1CCC[C@@H]2C(F)(F)F 90225656 CHNSMJPAYBYFIK-YFKPBYRVSA-N 220.198 1.177 0 40 BDAB in-vitro COc1cccc(CSCCN)c1OC 95704902 HQNDVGUAKKAENK-UHFFFAOYSA-N 227.329 1.896 0 40 BDAB NC[C@H]1C[C@@H]1CN1CCc2ccccc2C1 96509402 BNOXARHBBQKXRU-ZIAGYGMSSA-N 216.328 1.640 0 40 BDAB O[C@H]1NC=Nc2sc3c(c21)CCCC3 96372325 VHLAGKXFCPJDMK-SECBINFHSA-N 208.286 1.881 0 40 BDAB C[C@](O)(CNC(=O)c1ccco1)C1CC1 62021553 MBKQTCWLOOYXSH-NSHDSACASA-N 209.245 1.170 0 40 BDAB CN(Cc1ccc(F)cn1)c1ccn(C)n1 284926922 HZJHMWVEKOPLHL-UHFFFAOYSA-N 220.251 1.591 0 40 BDAB CN(c1ncnc2ccccc12)[C@@H]1CC[C@H]1O 585297392 CHORBIWFTPOSNE-VXGBXAGGSA-N 229.283 1.589 0 40 BDAB Cc1csc(=O)n1CCSc1cn[nH]n1 89702604 OPWHHMWGAFHCRQ-UHFFFAOYSA-N 242.329 1.129 0 40 BDAB CO[C@@H](CNC(C)=O)c1ccc(C)s1 96385400 SDHVJGFZBBJYLR-VIFPVBQESA-N 213.302 1.880 0 40 BDAB CCC(=O)N1CC[C@@H](NC2CCCC2)C1 95416734 DNOVFROSSCGSRI-LLVKDONJSA-N 210.321 1.530 0 40 BDAB COC(=O)c1cccc(CS(C)(=O)=O)c1 139143 IFCOWPDXFKPDGS-UHFFFAOYSA-N 228.269 1.018 0 40 BDAB in-vitro CCOC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O 5086225 VLNFTGMIORIHCQ-VHSXEESVSA-N 226.272 1.997 0 40 BDAB Cc1c(C(=O)NC2CC2)[nH]c2c1C(=O)CCC2 12923542 WVLLDVBPDQACFV-UHFFFAOYSA-N 232.283 1.734 0 40 BDAB C[C@H](NCCN(C)C)[C@H]1C[C@@H]2CCCCN2C1 19365137 ZLWXLJFFWVRCEU-IHRRRGAJSA-N 239.407 1.401 0 40 BDAB Cn1cncc1-c1cnc(C[C@H]2CCNC2)cn1 205707343 BYLVPJCGQVZNRM-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB CN1CCC[C@@H](c2cncc(-c3ncc[nH]3)n2)C1 205693795 PVPPUXNFBWXCTF-SNVBAGLBSA-N 243.314 1.676 0 40 BDAB NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 9995902 ZNOQEHIZAYLOGF-JTQLQIEISA-N 247.298 1.416 0 40 BDAB CCCC(=O)NC[C@H](OC)c1ccco1 206856273 BPXGBHSHNYRAMX-JTQLQIEISA-N 211.261 1.883 0 40 BDAB COc1ccc(CCC[C@H](N)C(=O)O)cc1 13354759 FCSJBORCTWILJP-NSHDSACASA-N 223.272 1.430 0 40 BDAB Nc1nc(CSCC(=O)O)cs1 31772039 HJGCGBONOSWMAT-UHFFFAOYSA-N 204.276 1.043 0 40 BDAB in-vitro C[C@@H](NC(=O)Nc1nccs1)[C@H]1CCCO1 40525553 VIRJZWWCZGFJIC-HTQZYQBOSA-N 241.316 1.832 0 40 BDAB C[C@@H]1CCC[C@@H](Nc2ccc3nnnn3n2)C1 40511189 QNCXOIQNFXZPND-RKDXNWHRSA-N 232.291 1.510 0 40 BDAB Cc1ccc(S[C@@H](C)C(=O)NC(N)=O)cc1 11400361 HVSLFDJWVOBGHB-QMMMGPOBSA-N 238.312 1.671 0 40 BDAB CCCCN(C)C(=O)c1ccncc1O 82317973 BGSRHRUYBMSPSR-UHFFFAOYSA-N 208.261 1.659 0 40 BDAB O=CNCc1cc(-c2ccccc2)no1 2505810 FHIWQWOQHHLKFV-UHFFFAOYSA-N 202.213 1.588 0 40 BDAB Cc1ccc2c(c1)sc(C)[n+]2CCO 1590999 UKMIDFYNTJLRJT-UHFFFAOYSA-N 208.306 1.798 0 40 BDAB CCCOc1ccccc1C(=O)N1CCOCC1 1600846 OHBKLRZUUGPECY-UHFFFAOYSA-N 249.310 1.948 0 40 BDAB Nc1nc(N)c(SC(F)(F)F)c(Cl)n1 1613380 JDYQOJGRVNQWGS-UHFFFAOYSA-N 244.629 1.906 0 40 BDAB CCOC(=O)CC[C@@]1(C)OC[C@@H](C)O1 1693624 IAZAUEBWBHMDGV-SCZZXKLOSA-N 202.250 1.481 0 40 BDAB O=C(O)CCCCC(=O)c1cc(O)ccc1O 1755220 WNJLJOWQIMNEAG-UHFFFAOYSA-N 238.239 1.926 0 40 BDAB CCOC(C[C@H](OC)OCC)OCC 2042862 UWWDYOBQPQWHNP-SECBINFHSA-N 206.282 1.785 0 40 BDAB CC(=O)c1cccc(N2C(=O)C=CC2=O)c1 378778 VXQUIPHDYFBTQJ-UHFFFAOYSA-N 215.208 1.319 0 40 BDAB CC(C)NCC(=O)Nc1ccc(F)cc1 2725750 ADQMOIJQCHRXHQ-UHFFFAOYSA-N 210.252 1.762 0 40 BDAB COc1ccc([C@H](CN)CC(=O)O)cc1 863171 CMEUTESMNAONPQ-VIFPVBQESA-N 209.245 1.212 0 40 BDAB biogenic Nc1ccn(-c2ccc(C(F)(F)F)cn2)n1 12398209 ZEVMTOWMDRCHKV-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CCN1CCN(c2ccc(N)cc2OC)CC1 57367225 RRQFIWHHLKDSTG-UHFFFAOYSA-N 235.331 1.419 0 40 BDAB C[C@H]1Oc2ccc(C(=O)O)cc2NC1=O 22995897 JDFHPMWWJCAFQJ-RXMQYKEDSA-N 207.185 1.104 0 40 BDAB in-vitro Cc1cc(NC(=O)NC[C@@H]2CCOC2)no1 42309479 ZARHLOPXIZEVHL-QMMMGPOBSA-N 225.248 1.141 0 40 BDAB CSc1ncccc1C(=O)Nc1nc[nH]n1 23142438 OKVACZUXFCDSTI-UHFFFAOYSA-N 235.272 1.174 0 40 BDAB Cc1ccc(-n2cc(C(=O)NC3CC3)nn2)cc1 23127084 DDQCERBMPZOTCU-UHFFFAOYSA-N 242.282 1.468 0 40 BDAB CC[C@H](CNC(=O)c1cccnc1)N1CCCC1 42500360 WQZIEKPQTWFMRY-CYBMUJFWSA-N 247.342 1.686 0 40 BDAB Cc1nccc(NCC(C)(C)CN(C)C)n1 54935665 YHTICFYQEVHJOJ-UHFFFAOYSA-N 222.336 1.785 0 40 BDAB O=C1C2CCN(CC2)[C@H]1Cc1ccc(O)cc1 58185338 UPKVQRDEINJYEY-ZDUSSCGKSA-N 231.295 1.598 0 40 BDAB COc1ccc(CCNC(=O)NCC2CC2)cc1 25087150 NSCCWNUNBNJAIU-UHFFFAOYSA-N 248.326 1.947 0 40 BDAB O=C(NCCn1ccnc1)c1ccc(Cl)cc1 41125365 PFVGCDFEXWLYIH-UHFFFAOYSA-N 249.701 1.967 0 40 BDAB CN(Cc1ccco1)C(=O)NC[C@@H]1CCCO1 44890998 QKAGKZXHNWRIQI-JTQLQIEISA-N 238.287 1.600 0 40 BDAB CCOC(=O)NCCC(=O)Nc1ccccn1 36396033 RFIRWZOMFMLGBD-UHFFFAOYSA-N 237.259 1.156 0 40 BDAB COC(=O)C[C@@H](N)c1ccc(OC)cc1OC 19784035 CRKWPUWWNLOVGH-SNVBAGLBSA-N 239.271 1.267 0 40 BDAB in-vitro C[C@@H](CO)NC(=O)COc1ccc2c(c1)CCC2 12974566 AAGTWYUYFBNTGV-JTQLQIEISA-N 249.310 1.051 0 40 BDAB Cc1ccc(CCC(=O)NCC(=O)O)c(C)c1 82243761 MYKFROOXLXUTPY-UHFFFAOYSA-N 235.283 1.437 0 40 BDAB CN1CC[C@H](Sc2ccc(F)cc2N)C1=O 70583629 RGJMNPVYHPCZAY-JTQLQIEISA-N 240.303 1.731 0 40 BDAB in-vitro C[C@]1(c2cc3ccccc3o2)NC(=O)NC1=O 4218737 WAZFZKBDOVMOBA-GFCCVEGCSA-N 230.223 1.487 0 40 BDAB in-vitro CCNC(=S)Nc1ccc(C(=O)OC)s1 7326133 YTJNQEMJMRNKBN-UHFFFAOYSA-N 244.341 1.841 0 40 BDAB CCO/C=C1/C(=O)NC(=O)c2ccccc21 7777878 UPFHOYKZRKIAIQ-JXMROGBWSA-N 217.224 1.334 0 40 BDAB CC[C@](C)(N)c1nc2c(c(=O)[nH]1)CCCCC2 71372433 BLGONPLFKWQUFD-ZDUSSCGKSA-N 235.331 1.623 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2O)C[C@H](C)O1 19837378 ZFALHOQKXYUTQY-UWVGGRQHSA-N 235.283 1.642 0 40 BDAB Cc1ccnc(N2CCCC[C@@H]2CO)n1 61859762 WZAOJISDIVJRHX-SNVBAGLBSA-N 207.277 1.136 0 40 BDAB Cc1ccoc1C(=O)N[C@H](CC(=O)O)C1CC1 97018350 OBPJLPSHWCIZKG-SECBINFHSA-N 237.255 1.571 0 40 BDAB CC(C)(C)n1ncn(Cc2ccccn2)c1=O 97142154 XJQVOACNQCMGGM-UHFFFAOYSA-N 232.287 1.243 0 40 BDAB O=C(NC1CC1)[C@H]1CCCN1c1ncccc1F 97104412 LFMZLDMHBBNEFA-LLVKDONJSA-N 249.289 1.468 0 40 BDAB COC(=O)c1cc(C(F)(F)F)nn1C 75852396 AIQGOQOMJUMMIX-UHFFFAOYSA-N 208.139 1.226 0 40 BDAB CN(C)CCCN(C)C(=O)NC(C)(C)C 95467169 FBDKDTDFLCTPBI-UHFFFAOYSA-N 215.341 1.378 0 40 BDAB CC(C)(O)[C@H]1CCCN1C(=O)NC1CC1 95453696 UYRRXAYTXGENSD-SECBINFHSA-N 212.293 1.094 0 40 BDAB CCCCNC(=O)N(C[C@@H](C)O)C(C)C 75110024 DFBHZTPMEBNIIP-SNVBAGLBSA-N 216.325 1.587 0 40 BDAB CCCCNC(=O)NC[C@@H]1CSCCS1 75108394 DQJYLUOPLXUHPO-SECBINFHSA-N 248.417 1.934 0 40 BDAB CCc1ccc([C@H]2[C@@H](N)C(=O)N2C)cc1 72228293 ROAVTEYLLCLWHX-MNOVXSKESA-N 204.273 1.089 0 40 BDAB C[C@@](CO)(c1ccccc1)N1CCOCC1 70453382 CGCGCKPXVMVUFF-CYBMUJFWSA-N 221.300 1.226 0 40 BDAB Cc1cc(N2CCC[C@@H](C(=O)N(C)C)C2)ncn1 72369034 USWFZGJQXKPWAD-LLVKDONJSA-N 248.330 1.090 0 40 BDAB c1cc2c(c([C@@H]3CCCN3)c1)OCCO2 36330515 KWCSDLHWGQZNOR-JTQLQIEISA-N 205.257 1.882 0 40 BDAB NC1(c2cnccc2Br)CC1 215642370 SYBXTEAGNPVUGN-UHFFFAOYSA-N 213.078 1.792 0 40 BDAB NC(=O)c1cc(N)cc(C(F)(F)F)c1 38531444 WOSFZFTWHRLVMV-UHFFFAOYSA-N 204.151 1.387 0 40 BDAB O=C1C=C(N2CCOCC2)CN1c1ccccc1 33994642 FXRIPTJCOYTZIB-UHFFFAOYSA-N 244.294 1.249 0 40 BDAB Cc1cnn(CCN2CCCCC2)c(=O)c1 195434542 YUENXSXNRNAUNP-UHFFFAOYSA-N 221.304 1.038 0 40 BDAB CN(C(=O)c1nn(C)cc1N)C1CCCCC1 87863005 IIVPBAJXGKIFEI-UHFFFAOYSA-N 236.319 1.407 0 40 BDAB O=C(Nc1cnc2ccnn2c1)c1ccccc1 225572784 ZDFXQJKOMOGSTP-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB COc1cccc(NC2CCNCC2)n1 82458460 DHSSAEMRHXTRAL-UHFFFAOYSA-N 207.277 1.254 0 40 BDAB O=C(NCc1csnn1)c1ccccc1 80344576 YFENEBBKUBAMKZ-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB OCCCNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2 195552627 DNPQQQFJJGOMLN-OPRDCNLKSA-N 228.361 1.022 0 40 BDAB C[C@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C 82383126 WKBDQHQZEPPWBJ-YUMQZZPRSA-N 200.282 1.343 0 40 BDAB CCO[C@H]1C[C@@H]1C(=O)NCc1scnc1C 332000162 ZUCVEZYTWWRTDX-IUCAKERBSA-N 240.328 1.493 0 40 BDAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 96057779 VGPCNZFNWSBKEK-QJPTWQEYSA-N 211.305 1.275 0 40 BDAB Cc1ccccc1CC(=O)NC1=NO[C@@H](C)C1 95448380 VMLAMLSYHIDSKA-JTQLQIEISA-N 232.283 1.776 0 40 BDAB O=C(O)c1ccnc(-c2cncnc2)c1 238668591 DVKICBONPKSEPW-UHFFFAOYSA-N 201.185 1.237 0 40 BDAB Cc1cn(C(C)(C)C(=O)O)nc1C(F)F 252487075 HRXZIGHMNOHXMB-UHFFFAOYSA-N 218.203 1.949 0 40 BDAB CCCn1ccc2ccn(CC(=O)O)c(=O)c21 575415182 STJSCQWWPIJZLM-UHFFFAOYSA-N 234.255 1.298 0 40 BDAB CN(Cc1ccco1)c1nccnc1N 69616043 KATOQQICYGJHEE-UHFFFAOYSA-N 204.233 1.288 0 40 BDAB O=C(N[C@@H]1CCn2nccc2C1)c1ccsc1 244969064 GWVUOYVUDWXLNF-SNVBAGLBSA-N 247.323 1.689 0 40 BDAB COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1O 72187437 LNTDJAQQPGLCGB-STQMWFEESA-N 249.310 1.042 0 40 BDAB COCCS[C@H](C(N)=O)c1ccccc1 95404318 UBYAOZPKQZGBPL-JTQLQIEISA-N 225.313 1.593 0 40 BDAB N=C(N)[C@@H]1CCCN1C(=O)OCc1ccccc1 95642229 CXXFSPLXQQBIJP-NSHDSACASA-N 247.298 1.724 0 40 BDAB C[C@H](CN)C1CN(C(=O)OC(C)(C)C)C1 82967292 ZBJRXENQXZFEFN-MRVPVSSYSA-N 214.309 1.448 0 40 BDAB O[C@H]1COc2c(Br)cccc21 84150433 YPXQKMUDRAZXCL-ZETCQYMHSA-N 215.046 1.875 0 40 BDAB O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccco1 85006800 LVABXIFXTDAADH-JGVFFNPUSA-N 223.228 1.263 0 40 BDAB OCCN(c1ncc(Cl)cn1)C1CC1 85706185 PTTDRVGFCAAXPC-UHFFFAOYSA-N 213.668 1.091 0 40 BDAB CCN(CC)CCN1CC[C@@H](C)[C@H](O)C1 96499950 AOHAWZLYDISOEL-VXGBXAGGSA-N 214.353 1.031 0 40 BDAB COc1cnc(N2CCN(C3CCC3)CC2)nc1 1889057263 CLZQFAVVKGFGIG-UHFFFAOYSA-N 248.330 1.160 0 40 BDAB CC(=O)[C@H]1CCN(C(=O)c2ccncc2)C1 245020827 MIVGLPUBEWPENN-NSHDSACASA-N 218.256 1.133 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)c1nnc(N)nc12 5727936 XRILHJQJCGUKLH-UPONEAKYSA-N 204.277 1.629 0 40 BDAB NC[C@@H]1CCCN(Cc2cccc(F)c2)C1 11888337 VMGWGONMSQMCKW-LBPRGKRZSA-N 222.307 1.996 0 40 BDAB Cc1cccc(NC(=O)CCn2cncn2)c1 12902941 CKLJVYZDKKZORW-UHFFFAOYSA-N 230.271 1.615 0 40 BDAB NNc1nc(O)nnc1SCc1ccccc1 16951482 UIYBWTRBEKJNEE-UHFFFAOYSA-N 249.299 1.155 0 40 BDAB CCOc1ccc([C@@H](CN)N(C)C)cc1 19795684 AMGSLUFNOJSTBN-GFCCVEGCSA-N 208.305 1.647 0 40 BDAB CS(=O)(=O)/C=C/[C@@H](N)Cc1ccccc1 33414788 LVONRWXWERQRFJ-WSKFYRRCSA-N 225.313 1.115 0 40 BDAB O=C(CC[C@@H]1CCCO1)NC[C@H]1CCCO1 40073342 IBNBEFSEMTVQRU-WDEREUQCSA-N 227.304 1.241 0 40 BDAB O=C(CC1CC1)N1CC[C@@H](Oc2ccccn2)C1 238933851 VHWXPKMGCMFPJG-GFCCVEGCSA-N 246.310 1.861 0 40 BDAB Cn1cnc2c(N[C@@H]3C[C@@H]4CC[C@H]3C4)ncnc21 6072448 MTQYIGCUBBMQCJ-KXUCPTDWSA-N 243.314 1.964 0 40 BDAB CCNC(=O)c1ccc(O[C@H](C)C(=O)O)cc1 20271570 LCDWMZJVMHJDQB-MRVPVSSYSA-N 237.255 1.288 0 40 BDAB CCN1C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C1=O 36756054 FKVOTBLGGZMJHI-UTLUCORTSA-N 222.288 1.602 0 40 BDAB Cc1ccnc(C(C)C)c1NC1=CC(=O)NC1=O 1857793685 JXYZHMCIGAQQGI-UHFFFAOYSA-N 245.282 1.466 0 40 BDAB O=C(O)[C@H]1CS[C@H](c2ccc(F)cc2F)N1 138376 XSVQIJYCIWPGQR-RKDXNWHRSA-N 245.250 1.753 0 40 BDAB CC(C)N1CCc2c(sc(N)c2C(N)=O)C1 216897 WTIZIGNDTJXLFO-UHFFFAOYSA-N 239.344 1.196 0 40 BDAB COc1ccc(OC)c(-c2cc(C(N)=O)on2)c1 266275 YNJAIEZGZRZMGX-UHFFFAOYSA-N 248.238 1.458 0 40 BDAB CC1=CC[C@]2(CO)CO[C@H](C(C)(C)CO)[C@H]1C2 517872 VSZYYQBZLYAFKF-OBJOEFQTSA-N 240.343 1.739 0 40 BDAB biogenic Cc1oc(-c2ccccc2F)nc1C(N)=O 1565657 IQDXIVVXUQTUQY-UHFFFAOYSA-N 220.203 1.888 0 40 BDAB CC(=O)N[C@H](C)Cc1ccc(C(=O)O)cc1 1673504 UFNZEQYWUUSELY-MRVPVSSYSA-N 221.256 1.452 0 40 BDAB C[C@@H]1C(=O)c2ccccc2C[C@@H]1C(=O)O 1706050 STLLISJYFRHOLQ-XVKPBYJWSA-N 204.225 1.762 0 40 BDAB COc1cc2[nH]ccc(=O)c2c(OC)c1OC 2386381 CSYQQDONOLZYDS-UHFFFAOYSA-N 235.239 1.554 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)no1 101831307 IHGZQBCJDXDNEH-NMLBEHRDSA-N 246.266 1.685 0 40 BDAB Clc1ccc(N2CCCNCC2)nc1 3716235 QROUAUKPBGCWPX-UHFFFAOYSA-N 211.696 1.535 0 40 BDAB CCOC(=O)c1cc(C)n(-c2cc(C)[nH]n2)n1 3851841 VJBRBHMSOCHUDU-UHFFFAOYSA-N 234.259 1.389 0 40 BDAB COc1ccc2ccccc2c1[C@@H](N)C(=O)O 4204136 DVWFZLDEAQGSNM-GFCCVEGCSA-N 231.251 1.933 0 40 BDAB CON(C)C(=O)c1c[nH]c2ccccc12 32738172 UYTJMACZQVKQGG-UHFFFAOYSA-N 204.229 1.801 0 40 BDAB C[C@H](Cc1ccccc1)[n+]1cc(=O)o[nH]1 6494147 ZCJVSRIBIXLXLR-SECBINFHSA-O 205.237 1.059 0 40 BDAB COc1cc([C@@H](C)S(=O)(=O)O)ccc1O 6494361 WHJDNQHMSPQBRS-ZCFIWIBFSA-N 232.257 1.350 0 40 BDAB CN1CCC(N(C)C(=O)c2ccoc2)CC1 32842902 UMTOFWSVQRRGOX-UHFFFAOYSA-N 222.288 1.446 0 40 BDAB COc1cc(OC)c2[nH]c(=O)c(CCN)cc2c1 11980477 PQZMYPRNVWHUHF-UHFFFAOYSA-N 248.282 1.047 0 40 BDAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(O)cc1 100856758 XGZDHPODGNQHAX-TXEJJXNPSA-N 243.262 1.848 0 40 BDAB Cn1cccc1C(=O)Nc1ccc(C(N)=O)cc1 69382485 WNJLVEMACDATIN-UHFFFAOYSA-N 243.266 1.376 0 40 BDAB COCc1ccc(C(=O)Nc2nc[nH]n2)cc1 23142322 MHVNOGBPCJYVFZ-UHFFFAOYSA-N 232.243 1.203 0 40 BDAB CCOC(=O)NCC(=O)N[C@H]1CCCC[C@H]1C 42463884 SFUYLSGCFYNBDJ-ZJUUUORDSA-N 242.319 1.427 0 40 BDAB C[C@@H](CN)C(=O)Nc1nc2c(s1)CCC2 54345326 LQTLXNWIMWXBNC-LURJTMIESA-N 225.317 1.165 0 40 BDAB Cc1cccc(C(=O)N(CC(=O)O)C2CC2)n1 37588432 XHUYTYDZZPGXPC-UHFFFAOYSA-N 234.255 1.079 0 40 BDAB Brc1cccc(O[C@@H]2CCNC2)n1 42783019 UMYYYNHAAXQGAO-SSDOTTSWSA-N 243.104 1.585 0 40 BDAB in-vitro Cc1n[nH]c(=O)n1-c1ccc(Cl)cc1 1395136 BMJWDKYSQHRLJF-UHFFFAOYSA-N 209.636 1.522 0 40 BDAB C[C@@H](CNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)O 106897523 PEOGYHFVSGKWTF-AATLWQCWSA-N 225.288 1.260 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1C 25383207 RRJPGKIRXPVXQU-VIFPVBQESA-N 235.287 1.299 0 40 BDAB CC[C@@H](C)C(C)(COC(N)=O)COC(N)=O 1640015 LEROTMJVBFSIMP-SSDOTTSWSA-N 232.280 1.229 0 40 BDAB world Cc1nnc(O)c2c1cnn2-c1ccc(F)cc1 26421609 OLSKJBVIZNKUAZ-UHFFFAOYSA-N 244.229 1.969 0 40 BDAB O=Cc1cnc2c(-c3cccnc3)cnn2c1 22115763 JEUGFENNSQIJMU-UHFFFAOYSA-N 224.223 1.604 0 40 BDAB CC(C)N(CCN1CCOCC1)C[C@H]1C[C@@H]1C 89922122 GLDLHQSNFMELBQ-UONOGXRCSA-N 240.391 1.685 0 40 BDAB CN1CCN(C(=O)C(C)(C)c2ccccc2)CC1 26511389 CZSLHKMGPRQITP-UHFFFAOYSA-N 246.354 1.738 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@H]2CN)n1 44540951 ICHALZVGTDMSSP-NSHDSACASA-N 233.315 1.343 0 40 BDAB CNC[C@H](OC)c1ccc(OC)cc1OC 62711453 RPUYBMBPOGKNEI-LBPRGKRZSA-N 225.288 1.611 0 40 BDAB CCOC(=O)CSc1cc(Cl)nc(N)n1 45023646 GZDUBAXLBLKWAB-UHFFFAOYSA-N 247.707 1.367 0 40 BDAB COC(=O)c1cccc([S@@](C)(=N)=O)c1 114679224 ZCHYRMLFEIFTTR-AWEZNQCLSA-N 213.258 1.509 0 40 BDAB COc1ccccc1C(=O)Nc1ccn(C)n1 12988409 HRRIGIDLMJSIDJ-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB COc1cc(/C=C/C(=O)O)cc2c1OCCO2 4205800 CUZMVJLTCPHMLR-NSCUHMNNSA-N 236.223 1.564 0 40 BDAB COc1cccc([C@H](N)c2nccn2C)c1 7738532 RDRPMEIUVQBCHF-NSHDSACASA-N 217.272 1.477 0 40 BDAB NC(=O)[C@H]1CCCN1c1ncnc2sccc12 7984511 JZVOAPTYIIWIQS-MRVPVSSYSA-N 248.311 1.145 0 40 BDAB C[C@H](C(=O)N(C)C)c1ccc2c(c1)OCCO2 68724730 BBRAKKBHWJTJCO-VIFPVBQESA-N 235.283 1.650 0 40 BDAB CCC[C@@H](O)CNCc1cccc2cn[nH]c12 84024471 ATTNXHRUTPONLW-GFCCVEGCSA-N 233.315 1.814 0 40 BDAB CC[C@H](C(=O)O)N(C)Cc1nccs1 87393132 HVKKVWFGTFAJGN-SSDOTTSWSA-N 214.290 1.438 0 40 BDAB CCc1[nH]nc(NC(=O)[C@H](C)OC)c1C 83817383 GGXMTIDQDAZNMZ-ZETCQYMHSA-N 211.265 1.254 0 40 BDAB Cc1nc([C@@H]2CCCNC2)cc(N(C)C)n1 72343754 SYTDTTOSSFJHIC-SNVBAGLBSA-N 220.320 1.318 0 40 BDAB Cc1ccc(OCC(=O)N2CCC[C@H](N)C2)cc1 84573614 LWDFKLVPENHAMR-LBPRGKRZSA-N 248.326 1.324 0 40 BDAB CCN(C[C@@H](C)C(=O)OC)c1cc(C)ncn1 95971888 RJSKTHOJMJWVRR-SECBINFHSA-N 237.303 1.420 0 40 BDAB CCn1cc(C(=O)OC)c(C(F)F)n1 408716143 JJLOOIPQQJMVNO-UHFFFAOYSA-N 204.176 1.627 0 40 BDAB CC(=O)NCCNc1cc(=O)oc2ccccc12 3849574 XDNWUDRGAFROOP-UHFFFAOYSA-N 246.266 1.341 0 40 BDAB biogenic CC1(C)[C@@H]2CC[C@]1(C(=O)O)C(=O)CC2=O 217629046 JXGUXCHDZYLMNS-KSBSHMNSSA-N 210.229 1.036 0 40 BDAB Cc1cc(N2CCCC2)ncc1C(=O)O 72221144 FAMXYZRZOOLXGL-UHFFFAOYSA-N 206.245 1.688 0 40 BDAB Cc1cnc([C@](O)(CC(=O)O)C(F)(F)F)o1 1554770498 OUCWGTZOHCPNEJ-SSDOTTSWSA-N 239.149 1.208 0 40 BDAB CN(C)CC(=O)N1CCCC[C@@H]1c1cnccn1 72359888 YANMYMWYIGPNGY-GFCCVEGCSA-N 248.330 1.092 0 40 BDAB CN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1cccnc1 70272166 DZKXRNBWFJVITH-ONGXEEELSA-N 234.255 1.076 0 40 BDAB CCN1CCC(c2cc(O)nc(C)n2)CC1 72361069 GZROUVDZVKBFHB-UHFFFAOYSA-N 221.304 1.690 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@H]1CCCNC1 71397159 YWVAXIKQOLNVAR-XEHSLEBBSA-N 230.311 1.568 0 40 BDAB CC(=O)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1 32747721 FZFTZOJGJMPSPN-GFCCVEGCSA-N 236.315 1.033 0 40 BDAB Cc1ccsc1C(=O)OCCC(=O)N(C)C 78442634 XTMCWWFBGZKNHJ-UHFFFAOYSA-N 241.312 1.692 0 40 BDAB CO[C@@H]1CCN(C(=O)c2cncc(F)c2)C1 238815720 BKPUIWHQALTADE-SNVBAGLBSA-N 224.235 1.082 0 40 BDAB Cc1c[nH]c(NC(=N)N2CCCCC2)n1 49474257 QUJIKSNIFOKUEI-UHFFFAOYSA-N 207.281 1.551 0 40 BDAB CCOc1cc(N(C)CCn2cccn2)ncn1 136045262 AMPBHEXDTHKJTM-UHFFFAOYSA-N 247.302 1.208 0 40 BDAB O=C([C@H]1C[C@@H]1c1cccnc1)N1CCCO1 195566762 VGJAUOABXLMSSJ-MNOVXSKESA-N 218.256 1.349 0 40 BDAB Cc1cc(=O)[nH]c([C@H](C)Sc2cnccn2)n1 95425980 FXAWCXMVXVRRLE-QMMMGPOBSA-N 248.311 1.722 0 40 BDAB COCC(=O)Nc1cc(Br)ccn1 98175382 VFYMIBPANTTWTC-UHFFFAOYSA-N 245.076 1.429 0 40 BDAB CCOC(=O)N1CC[C@H]2NCCC[C@H]2C1 238269316 XJACCJHORRQXAX-VHSXEESVSA-N 212.293 1.217 0 40 BDAB Cc1c[nH]cc(C(=O)NCC[C@H](C)F)c1=O 334029749 JZCKMVCEBIGHHT-QMMMGPOBSA-N 226.251 1.161 0 40 BDAB N[C@@H](CN1CCC[C@@H]1CO)c1ccccc1 96523468 GFVQRGJVAZDQEI-OLZOCXBDSA-N 220.316 1.143 0 40 BDAB CCc1ccc(C(=O)Nc2nc(C)nn2C)o1 97374347 HQGQAYNBOJQLME-UHFFFAOYSA-N 234.259 1.531 0 40 BDAB C[C@@H](CNS(C)(=O)=O)c1ccc(F)c(F)c1 98013711 NRRPEDNGUSXHJP-ZETCQYMHSA-N 249.282 1.618 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1cccc(F)c1 242648718 RECSJVDZPUFSAZ-RYUDHWBXSA-N 237.274 1.644 0 40 BDAB Cc1ccc(CN2C[C@@H]3C[C@@]3(N)C2)s1 248104549 ORINDZCBBJXHQO-GXSJLCMTSA-N 208.330 1.590 0 40 BDAB Cc1ccncc1N(C)C[C@H]1CCCCN1 252497724 QOKBTUXYOXREHS-GFCCVEGCSA-N 219.332 1.968 0 40 BDAB C[C@H]1CN(C(=O)[C@H](N)c2ccccc2)CCCO1 61920201 GBJUGRJCSKLNMQ-WCQYABFASA-N 248.326 1.324 0 40 BDAB O=C(O)[C@@H]1CC(c2ccc3c(c2)CCCC3)=NN1 256028148 WDDQISBOMSCXMV-ZDUSSCGKSA-N 244.294 1.716 0 40 BDAB Cc1cnc(N2CC[C@@H]3CC[C@@H](O)[C@@H]32)s1 624751589 GEFICXKVPDQPLX-IVZWLZJFSA-N 224.329 1.801 0 40 BDAB CC(C)OC1CN(C(=O)[C@H]2CC23CC3)C1 636322430 RBNJVRBLBKTVJK-SNVBAGLBSA-N 209.289 1.422 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@]12CNC[C@@H]1C2 299803646 KCCCNTHRERPOCU-KWQFWETISA-N 212.293 1.215 0 40 BDAB CCOC(=O)C(=O)c1ccc(C(=O)OC)cc1 575362487 QHHRTJYMZLEYSQ-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB C[C@@H](Nc1cnccn1)[C@@H]1CCCNC1 50163982 JWPLLEZZORFMOM-NXEZZACHSA-N 206.293 1.277 0 40 BDAB O=C(O)c1nn(-c2cccc(F)c2)ccc1=O 62152006 OPNZTXSDJDVUGW-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB in-vitro O=C(NC1CCCC1)N1CC[C@@H]2CNC[C@@H]2C1 96054127 PXAQESPEAIPIIP-GHMZBOCLSA-N 237.347 1.180 0 40 BDAB CS[C@H](CO)[C@H](C)Nc1ncccc1F 95972038 YZIMGGZZSKMMPJ-IONNQARKSA-N 230.308 1.745 0 40 BDAB C[C@@H]1CCN(Cc2ncc[nH]2)C[C@@H]1n1ccnc1 96489084 LPXMLZIBENDAJC-NEPJUHHUSA-N 245.330 1.689 0 40 BDAB COCCNC(=O)c1ccc(N(C)C)cc1 17321388 DOIXFWJOJOOAHH-UHFFFAOYSA-N 222.288 1.129 0 40 BDAB CCOC(=O)c1csc(-c2ccnnc2)n1 141344605 DVPOCZWBLIUTGM-UHFFFAOYSA-N 235.268 1.777 0 40 BDAB Cc1nn(C)cc1NC(=S)NCC(C)C 2770920 SAXFIMLENCAPPL-UHFFFAOYSA-N 226.349 1.671 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)C1CCOCC1 123680032 VZIGARWGDAWBSE-SECBINFHSA-N 215.293 1.082 0 40 BDAB N#Cc1ccc(=Nc2ccccc2F)[nH]n1 396952150 QZGKSDDTIHNHBZ-UHFFFAOYSA-N 214.203 1.653 0 40 BDAB C[C@@H]1CCC[C@H](C(=O)N2CCCCCC2)N1 19425429 PTALNMZSELWVIG-VXGBXAGGSA-N 224.348 1.920 0 40 BDAB O=C(c1ccsc1)N1[C@H]2CC[C@H]1COC2 101466732 VSOGXJKCPHASMZ-UWVGGRQHSA-N 223.297 1.752 0 40 BDAB NC(=O)COC(=O)Cc1c(F)cccc1Cl 3312193 UUCDXYMFXKKELJ-UHFFFAOYSA-N 245.637 1.050 0 40 BDAB Cn1cnc(C(=O)N2[C@H]3CC[C@H]2CC(F)C3)c1 1775986183 ZRRUARRUBMRQIT-UWVGGRQHSA-N 237.278 1.525 0 40 BDAB Nc1cc(F)c(N2CCC[C@@H](O)C2)c(F)c1 38040099 KSJJLBKKZQTOQL-MRVPVSSYSA-N 228.242 1.508 0 40 BDAB CC(=O)N(C)CCOc1ccc(C)cc1 3160668 TWBHHJKIWGXDOK-UHFFFAOYSA-N 207.273 1.852 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1ccncc1 31390984 FWJRWLCPOBWVNS-SNVBAGLBSA-N 230.271 1.097 0 40 BDAB CCSC(SCC)c1nnn[nH]1 20405502 HAXQWXBTQRYVII-UHFFFAOYSA-N 204.324 1.705 0 40 BDAB C[C@H](CO)NC(=O)Nc1ccc(F)c(Cl)c1 40525923 XPCOTWSZKAKJBG-ZCFIWIBFSA-N 246.669 1.981 0 40 BDAB CC[C@@H](C)C(=O)N[C@H]1CCCc2c1cnn2C 36837912 USOCTIWJMNFRLF-KOLCDFICSA-N 235.331 1.960 0 40 BDAB CCc1nc(C(=O)O)nn1-c1ccccc1 36879546 FYEYFUIBSCBRKD-UHFFFAOYSA-N 217.228 1.528 0 40 BDAB in-vitro CC(=O)OC1=CC(=O)N(C(=O)c2ccccc2)C1 1571805 OAGIBIOEBVACED-UHFFFAOYSA-N 245.234 1.116 0 40 BDAB O=C(CP(=O)(O)O)c1cccs1 1633340 BBYVTDZBKUXZSK-UHFFFAOYSA-N 206.159 1.109 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)c1ccccc1F 2713468 XAARCAAYASZMAH-SNVBAGLBSA-N 237.230 1.515 0 40 BDAB CCN(CC)C(=O)COc1cccc(OC)c1 40946514 LCUAIYCWALXIJQ-UHFFFAOYSA-N 237.299 1.942 0 40 BDAB O=C(O)C1(C(=O)O)CC[C@H]1c1ccccc1 4350192 XUUXKHXLMLVJJP-VIFPVBQESA-N 220.224 1.720 0 40 BDAB C[C@H](NC(=O)c1nc[nH]n1)c1ccccc1 75910964 KGJUXPSPRWYQPI-QMMMGPOBSA-N 216.244 1.296 0 40 BDAB Cc1cc(NC(=O)[C@H]2CCCO2)ccc1N 20157107 VIOFHPZMYHZRRF-LLVKDONJSA-N 220.272 1.695 0 40 BDAB CC(C)(C)OC(=O)N1CCN(C#N)CC1 21983907 GDPSCFYDXPEIEE-UHFFFAOYSA-N 211.265 1.020 0 40 BDAB in-vitro C[C@H]1C[C@@H]1NC(=O)Cc1cccc(N)c1 52923714 PQHZXCJKPHAVTG-KWQFWETISA-N 204.273 1.336 0 40 BDAB CCN1C(=O)N/C(=C\c2ccccc2)C1=O 561180 HMWZOBPVMZUEJY-NTMALXAHSA-N 216.240 1.599 0 40 BDAB O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCSCC1 103270078 YFPSKMQJPKUJQE-DCAQKATOSA-N 225.357 1.998 0 40 BDAB N[C@H]1C[C@H](NC(=O)OCc2ccccc2)C1 100135483 DYQPBEFYUZWUNL-PHIMTYICSA-N 220.272 1.403 0 40 BDAB COC(=O)[C@@H](N)c1ccccc1C(F)(F)F 37459799 DEKGFKIMYNPOMH-QMMMGPOBSA-N 233.189 1.878 0 40 BDAB biogenic CCOC(OCC)[C@H]1CCO[C@@H]1OCC 22637733 DNWIQYGZMJTBKC-KOLCDFICSA-N 218.293 1.785 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)CCc1c(C)nn(C)c1C 54188229 FKPZKQXDAYVPJX-SECBINFHSA-N 237.347 1.884 0 40 BDAB c1ccc([C@@H]2O[C@H]3[C@@H]4CO[C@H](O4)[C@@H]3O2)cc1 104130988 IIKJNMLPKYETEY-PREPNJAASA-N 220.224 1.224 0 40 BDAB c1cncc(-c2noc(CN3CCCC3)n2)c1 54582567 QREFONGHOGVEJE-UHFFFAOYSA-N 230.271 1.727 0 40 BDAB O=C(N[C@H](CO)c1ccccc1)C1CC1 1393022 LHRJGMHMGUJVQF-LLVKDONJSA-N 205.257 1.246 0 40 BDAB Cc1c([C@@H](C)NC(=O)c2ccoc2)cnn1C 25001815 FCGCXOONYLXOOQ-MRVPVSSYSA-N 233.271 1.813 0 40 BDAB NC(=S)N1CCN(c2ccccc2F)CC1 37746626 SVMJPWGWRQPXOI-UHFFFAOYSA-N 239.319 1.191 0 40 BDAB in-vitro Cc1ccc(N2CCN(C3CNC3)CC2)cc1 22007606 CNKMKGOJNNJCQE-UHFFFAOYSA-N 231.343 1.089 0 40 BDAB O=c1[nH]c(=O)c2c(C(F)(F)F)cccc2[nH]1 26894356 MSAVDWKURUSWSQ-UHFFFAOYSA-N 230.145 1.235 0 40 BDAB CN(CC(=O)Nc1nccs1)c1cnccn1 48075751 RNMKRGJFDADIPK-UHFFFAOYSA-N 249.299 1.008 0 40 BDAB CCCC[C@@H](CC[C@H](C)O)C(=O)NCCO 2287421 SYMHNBYKGBAQQU-QWRGUYRKSA-N 231.336 1.062 0 40 BDAB O=C1[C@H]2CCCN2C(=O)N1Cc1cccc(F)c1 36396095 XHRCHCZNOXGVCV-LLVKDONJSA-N 248.257 1.752 0 40 BDAB COC(=O)[C@@]1(C)CC[C@@H](C(N)=O)C1(C)C 26441458 IHOLDZAXENPQEA-WRWORJQWSA-N 213.277 1.087 0 40 BDAB COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2C)cc1 3411393 ZQJIMASQXOTSAU-BXKDBHETSA-N 247.294 1.745 0 40 BDAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(N)=O 4023542 RODFWRRWTVZHGA-YPMHNXCESA-N 245.326 1.681 0 40 BDAB biogenic O=C(NC1CC1)c1ccc(-c2ccco2)[nH]c1=O 49419879 SVXWVJZPSUQSCA-UHFFFAOYSA-N 244.250 1.527 0 40 BDAB CCN1CNC(=S)N(c2ccccc2C)C1 13636068 GLBVASTWCSBZAX-UHFFFAOYSA-N 235.356 1.926 0 40 BDAB Cc1noc(C)c1CNC(=O)N1CCCC1 65464351 PPTZQLBHAGMCGT-UHFFFAOYSA-N 223.276 1.597 0 40 BDAB C[C@@H]1CCCC[C@H]1OCCNS(C)(=O)=O 65539904 LYYZMAPCTAGLAJ-NXEZZACHSA-N 235.349 1.131 0 40 BDAB O=c1c(O)n[nH]c2c1CC/C2=C\c1ccccc1 6565681 JFVGTLODRUOYPF-CSKARUKUSA-N 240.262 1.962 0 40 BDAB c1coc(CNCC2OCCCCO2)c1 4863245 OVUMRZGQYSNIFZ-UHFFFAOYSA-N 211.261 1.522 0 40 BDAB CC(C)NC(=O)[C@H](C)Oc1cccc(N)c1 20388347 NFZOFSHUCKYPHA-VIFPVBQESA-N 222.288 1.561 0 40 BDAB Cc1ccc(=O)n(Cc2c(C)noc2C)n1 67748695 IGMVNGJPGRENDV-UHFFFAOYSA-N 219.244 1.205 0 40 BDAB Cc1cccc(CC(=O)N[C@H]2CNCC[C@H]2C)c1 71412898 CFUIQIOTOKSRSJ-OCCSQVGLSA-N 246.354 1.652 0 40 BDAB COCCNC(=O)c1cc2ccccc2[nH]1 9549902 WUNFDLFWASGWIY-UHFFFAOYSA-N 218.256 1.544 0 40 BDAB CC1(C)CN2C(=O)CNC[C@@H]2c2ccccc21 19789124 HSHUPZSTRKOOFD-GFCCVEGCSA-N 230.311 1.451 0 40 BDAB CCN1CCN(C(=O)/C=C/c2ccco2)CC1 72273034 RXPVDGJAPAEJJW-AATRIKPKSA-N 234.299 1.457 0 40 BDAB CN[C@H]1CCCN(C(=O)c2cccnc2C)C1 94649145 ODOUGGMJGCZNHP-NSHDSACASA-N 233.315 1.214 0 40 BDAB Cc1n[nH]cc1CNCCN1CCC[C@H](C)C1 97159197 VRVZOPHHGTZKSJ-NSHDSACASA-N 236.363 1.540 0 40 BDAB C[C@H](CO)S(=O)(=O)Cc1cccc(Cl)c1 78912138 DWLRWLVMADRRAS-MRVPVSSYSA-N 248.731 1.636 0 40 BDAB CCc1nnc(CN[C@@H](CO)c2ccccc2)o1 97238538 MWFDKTGFRNQKOO-NSHDSACASA-N 247.298 1.455 0 40 BDAB CO[C@H](CNC(=O)C1CCOCC1)C(C)(C)C 73217940 YKCJDNCRYQUXDM-LLVKDONJSA-N 243.347 1.590 0 40 BDAB CC(C)C[C@H](O)CNC(=O)Nc1nncs1 75126196 OGTALRIAIKEGRJ-ZETCQYMHSA-N 244.320 1.067 0 40 BDAB COc1ccc(-n2c(=O)c(N)c(C)n2C)cc1 62986759 SWOMELVUVJKQFU-UHFFFAOYSA-N 233.271 1.075 0 40 BDAB Cc1cc(C)n(-c2cncc(Cl)n2)n1 37066141 AKLLGGYKLKOWRX-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB in-vitro COc1cc(OC)cc([C@H]2C[C@H]2C(=O)O)c1 37380965 BQGQEHIDCZMYBA-GHMZBOCLSA-N 222.240 1.892 0 40 BDAB Nc1c(CN2CCCC2)c(=O)oc2ccccc12 3850680 DORGWZKWKJZLJH-UHFFFAOYSA-N 244.294 1.971 0 40 BDAB biogenic COC(=O)[C@@H](NC1CC1)c1ccc(O)cc1 37459471 VXGZHAFNGJZBLW-NSHDSACASA-N 221.256 1.358 0 40 BDAB C[C@@H]1CN(Cc2ccc(Cl)nc2)CCN1 72203496 DLCAHJZDDIAUSV-SECBINFHSA-N 225.723 1.529 0 40 BDAB N[C@@H]1COC[C@H]1Nc1ccc(Cl)cc1 218678174 NCKCBWMEFGIHAU-NXEZZACHSA-N 212.680 1.478 0 40 BDAB O=[S@](c1ccc(Cl)cc1)[C@H]1CCNC1 34103766 QJYGKJCHJWBTDX-HZMBPMFUSA-N 229.732 1.810 0 40 BDAB Cc1nccc([C@@H]2CN(CC3CC3)CCO2)n1 72383325 FCPDNPQHGXFYFP-ZDUSSCGKSA-N 233.315 1.568 0 40 BDAB COc1cccc(C[C@@H](C(=O)O)N(C)C)c1 41242026 HYIIXQTYXKDGPS-NSHDSACASA-N 223.272 1.253 0 40 BDAB O=C1N(c2ccccc2)CC[C@]12CCCNC2 44136464 JLEUHUINVDJRAU-AWEZNQCLSA-N 230.311 1.793 0 40 BDAB COC(=O)C(F)(F)[C@H](F)C(F)(F)F 80440420 IEOIDFVMNOXBAU-REOHCLBHSA-N 210.073 1.695 0 40 BDAB O=C(Nc1ccccc1F)N1CC[C@H](O)C1 61706589 GWIGQTNEERXVIY-QMMMGPOBSA-N 224.235 1.424 0 40 BDAB CCOC(=O)[C@@H](C)[S@](=O)c1cccc(F)c1 87112205 DIWMVFOEINFNCP-VPTHRUTESA-N 244.287 1.885 0 40 BDAB O=C(O)[C@@H]1Cc2cnc(S)nc2CS1 225800658 KCROKKYCDVWNKG-LURJTMIESA-N 228.298 1.008 0 40 BDAB CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1 44263742 CVENSEKHDDYXNX-UHFFFAOYSA-N 235.674 1.885 0 40 BDAB CCNS(=O)(=O)c1cc(C)cc(C)c1 41634545 POFWXHKVAXFCAI-UHFFFAOYSA-N 213.302 1.602 0 40 BDAB CCCNC(=O)NCCCc1ccco1 225775738 BCHMMKOJVGBSRZ-UHFFFAOYSA-N 210.277 1.921 0 40 BDAB CCOC(=O)C(F)(F)[C@H](N)c1cccnc1 199566726 IATIMLSCSWYADY-MRVPVSSYSA-N 230.214 1.280 0 40 BDAB OC1CN(c2nc3c(F)cc(F)cc3s2)C1 85436306 HJBDALODPATPCD-UHFFFAOYSA-N 242.250 1.755 0 40 BDAB CNC(=S)Nc1ncc(C)cc1Cl 223863222 QPOOWOJRNNEVES-UHFFFAOYSA-N 215.709 1.960 0 40 BDAB O=C(C1CCCC1)N1CC2(CCOCC2)C1 96051014 VDASNTQTEQRYQD-UHFFFAOYSA-N 223.316 1.816 0 40 BDAB C[C@H](O)CN[C@@H]1CSCCc2ccccc21 95419032 PJMILUCFVQNPJP-GXFFZTMASA-N 237.368 1.987 0 40 BDAB Fc1cccnc1N[C@@H]1CO[C@]2(CCNC2)C1 96072661 FQFHPHPQJXWYRC-JOYOIKCWSA-N 237.278 1.154 0 40 BDAB CCOC(=O)C[C@H](NC(C)C)C(F)(F)F 256050024 CIVRNGDAXLILEZ-ZETCQYMHSA-N 227.226 1.869 0 40 BDAB CCc1ncc(NC(=O)[C@@H](OC)C2CC2)cn1 279924192 FPGVQEOLLCVVQJ-NSHDSACASA-N 235.287 1.403 0 40 BDAB C[C@H](O)[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 702853731 MOOOQGGRBMPWJI-IUCAKERBSA-N 229.320 1.870 0 40 BDAB CC(=O)Nc1c(C)nc(N2CCCC2)nc1C 96098540 QNWMSLCFDZKIHV-UHFFFAOYSA-N 234.303 1.652 0 40 BDAB Nc1ccc2nc(N3CCC(O)CC3)sc2c1 63103137 GNDYYXZDFWLHMK-UHFFFAOYSA-N 249.339 1.840 0 40 BDAB Cc1cnc(C(F)(F)F)nc1C(=O)O 91252428 PKMIGRXFKIOEQU-UHFFFAOYSA-N 206.123 1.502 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(O)C2 100002529 SEGZJJSZYOEABC-RKDXNWHRSA-N 227.304 1.909 0 40 BDAB CCN(CC)CCCN1CC[C@]2(CCOC2)C1 191546396 BFFKLVCATGLHKG-AWEZNQCLSA-N 240.391 1.831 0 40 BDAB CCNC(=O)c1cn(Cc2ccc(F)cc2)nn1 1888854666 PAXQEAUJPYIIAV-UHFFFAOYSA-N 248.261 1.215 0 40 BDAB Cc1nc(C)c(C(=O)O)c(O)c1Cl 5297368 ZXPKTYSXMAOZKM-UHFFFAOYSA-N 201.609 1.756 0 40 BDAB Oc1n[nH]c2nc(-c3ccncc3)ccc12 5728933 APHGDDRQPIRLTR-UHFFFAOYSA-N 212.212 1.726 0 40 BDAB O=C(O)C[C@@H]1CCCC[C@@]12CCOC2=O 17190525 WKQSBPRCBUZEKV-GZMMTYOYSA-N 212.245 1.585 0 40 BDAB c1ncc(C[C@@H]2COC3(CCNCC3)C2)cn1 205674763 JONBDBCGBXQMBZ-NSHDSACASA-N 233.315 1.178 0 40 BDAB CC(=O)Oc1ccc2ccn(C(C)=O)c2n1 14986135 OKBQFZDZVDVOEL-UHFFFAOYSA-N 218.212 1.622 0 40 BDAB in-vitro O[C@H]1C[C@@]2(CCNC2)Oc2ccccc21 36141594 GMLFJRPDEDTWNR-CMPLNLGQSA-N 205.257 1.235 0 40 BDAB C=CC(=O)N1CCN(C(=O)c2ccccc2)CC1 36334421 PFMUTPLXMBMYNR-UHFFFAOYSA-N 244.294 1.157 0 40 BDAB Nc1cc(F)c(N2CCC[C@H](O)C2)c(F)c1 38040098 KSJJLBKKZQTOQL-QMMMGPOBSA-N 228.242 1.508 0 40 BDAB CC(C)(C)NC(=O)NC(=O)C(F)(F)F 2689830 DTCXFJVGZWCXLM-UHFFFAOYSA-N 212.171 1.173 0 40 BDAB biogenic NC(=O)NCCc1c[nH]c2ccccc12 8730532 IOPLEPURJVQCFK-UHFFFAOYSA-N 203.245 1.379 0 40 BDAB biogenic Cc1cc(C)nc(O[C@H]2CCSC2)n1 585650879 GXSNSANMWZNDOZ-VIFPVBQESA-N 210.302 1.978 0 40 BDAB O=C(CCCc1ccccc1)N1CCOCC1 12163 VCWRKWJSYZSPEJ-UHFFFAOYSA-N 233.311 1.868 0 40 BDAB Cc1ccccc1NCN1C(=O)CCC1=O 244447 CPBXZSZCLDBMPC-UHFFFAOYSA-N 218.256 1.513 0 40 BDAB CN(Cc1cccnc1)C[C@H]1CCNC1 51889952 MTSQXKHRXWCBSI-LBPRGKRZSA-N 205.305 1.123 0 40 BDAB in-vitro CC(=O)OC[C@@H]1CO[C@H]([C@H]2CC=CCC2)O1 4706100 HZIPSUPLPHDZEY-TUAOUCFPSA-N 226.272 1.647 0 40 BDAB CC1CCN(C(=O)[C@@H](C)n2cccn2)CC1 32765572 HTTPMVBJOVCTEO-LLVKDONJSA-N 221.304 1.703 0 40 BDAB CCCCCNC(=O)C(=O)NC(C)(C)C 6596723 YBYBDEANXKLQOJ-UHFFFAOYSA-N 214.309 1.208 0 40 BDAB CC1(C)[C@@H](c2nnc(N)[nH]2)CC[C@@]1(C)C(=O)O 6829057 RCMKAZZVPLQASV-KBUNVGBDSA-N 238.291 1.381 0 40 BDAB COc1ccnc(Br)c1OC 8737740 LYFITQNDOMDLJP-UHFFFAOYSA-N 218.050 1.861 0 40 BDAB CC(C)c1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1 102615946 XUKYZKTVIRHKIY-LBPRGKRZSA-N 246.310 1.979 0 40 BDAB NC[C@H](O)c1cc(Br)ccc1F 20216678 FSZGLIYFOXWILL-QMMMGPOBSA-N 234.068 1.580 0 40 BDAB CCOc1ccc(C(=O)OCCOC)cc1N 20155565 QQUYKIHJSPOQIJ-UHFFFAOYSA-N 239.271 1.471 0 40 BDAB O=C(O)/C=C/C(=O)NCCC1=CCCCC1 12363081 DUMIYBZROAZLRP-VOTSOKGWSA-N 223.272 1.634 0 40 BDAB CC(C)N1C[C@@H](C(=O)Nc2ccccc2)CC1=O 810479 UUIXVWMYOQUBNM-NSHDSACASA-N 246.310 1.882 0 40 BDAB CCC[C@@](C)(N)C(=O)Nc1cccnc1OC 37622355 YTXLTLHWSFNPTG-GFCCVEGCSA-N 237.303 1.546 0 40 BDAB O=C(c1ccsc1)N1[C@@H]2CC[C@@H]1COC2 101466728 VSOGXJKCPHASMZ-NXEZZACHSA-N 223.297 1.752 0 40 BDAB COc1cccc([C@H]2C[C@]2(CN)CO)c1 62713386 FUPQJSRJAKHGSY-NEPJUHHUSA-N 207.273 1.120 0 40 BDAB N[C@H](CO)Cc1ccccc1C(F)(F)F 44463700 GEYXUGRRBOYABT-QMMMGPOBSA-N 219.206 1.568 0 40 BDAB COc1ncccc1CNC(=O)CC(F)(F)F 44909057 JKLSLJFNMBNRFK-UHFFFAOYSA-N 248.204 1.659 0 40 BDAB CCCC[C@@H](CC)CNc1cn[nH]c(=O)n1 7996405 YEPIWJFTXOHFME-SECBINFHSA-N 224.308 1.793 0 40 BDAB OCc1nc2cc(OC(F)(F)F)ccc2[nH]1 27987159 IYZRNYXTOFNHAK-UHFFFAOYSA-N 232.161 1.954 0 40 BDAB NC(=O)Cn1ccc2ccc(Cl)cc21 48889392 LTNFZSXVCPZYJP-UHFFFAOYSA-N 208.648 1.780 0 40 BDAB CN1CCO[C@@H](CNC(C2CC2)C2CC2)C1 82491908 NCBJESZPBKSTSV-LBPRGKRZSA-N 224.348 1.095 0 40 BDAB Cc1cccc(C(=O)N2C[C@@H](C)N[C@H](C)C2)n1 70076543 RZYZSMRZDMUGTN-GHMZBOCLSA-N 233.315 1.212 0 40 BDAB COc1nc(C(=O)N(C)OC)cc2ccccc12 49378212 TUERRTZRNAHQGL-UHFFFAOYSA-N 246.266 1.877 0 40 BDAB C[C@@H](CN(C)c1ccccc1)NS(C)(=O)=O 49443036 YLICSPCRWFPJTI-JTQLQIEISA-N 242.344 1.061 0 40 BDAB Cc1n[nH]c(C)c1S(=O)(=O)NC(C)(C)C 4218692 ZVUFXVOWXLBOGH-UHFFFAOYSA-N 231.321 1.103 0 40 BDAB C[C@@H](N)[C@@H]1Oc2ccccc2OC1(C)C 5723087 IQXOOOASMXLSJR-KCJUWKMLSA-N 207.273 1.952 0 40 BDAB COCCCNC(=O)c1ccc2c(c1)OCO2 4892062 BRZKGSQASGNPKA-UHFFFAOYSA-N 237.255 1.182 0 40 BDAB Nc1nc2ccccc2c(C(=O)O)c1C(=O)O 26506516 ZABITISDVQRBCI-UHFFFAOYSA-N 232.195 1.213 0 40 BDAB CCc1ccccc1CNC(=O)[C@@H]1C[C@@H]1C(=O)O 84199335 NYGLNWYIOPVZNO-NEPJUHHUSA-N 247.294 1.586 0 40 BDAB Cn1cnc(-c2ccc(F)cc2)c1NC(=O)CN 97019120 LBKIERXPXSOWPU-UHFFFAOYSA-N 248.261 1.123 0 40 BDAB Cc1nnc([C@@H](C)N2CCn3ccnc3C2)o1 97201136 GCSHMRUTNNWQOC-MRVPVSSYSA-N 233.275 1.151 0 40 BDAB CCc1cnc([C@H](C)NC(=O)NC)s1 89289633 COIOJELWXOGZQD-LURJTMIESA-N 213.306 1.696 0 40 BDAB CSc1nn(C)c(=O)n1-c1ccc(C)cc1C 75252291 FGIHVNUUYFBTCX-UHFFFAOYSA-N 249.339 1.910 0 40 BDAB OCc1cn(Cc2cccc(Cl)c2)nn1 52221541 MREMHINZVQHOPA-UHFFFAOYSA-N 223.663 1.472 0 40 BDAB Cc1c([C@@H]2CC(O)=Nc3c2cnn3C)cnn1C 61720023 DDJMCMRVVMIISI-QMMMGPOBSA-N 245.286 1.586 0 40 BDAB COC(=O)[C@H](Cc1ccccc1)N1CCOCC1 31938699 ZVYNTCODVAZAST-ZDUSSCGKSA-N 249.310 1.103 0 40 BDAB COC(=O)COc1cccc(C(=O)OC)c1 31847315 OICPZKQOBFEWAV-UHFFFAOYSA-N 224.212 1.025 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ccc(=O)[nH]c1 72212282 HGFUIVLZIDTLPU-LLVKDONJSA-N 220.272 1.448 0 40 BDAB CN[C@H]1CCCC[C@H]1N(C(C)=O)C1CC1 79438237 MRMFGOPARWXEPW-NWDGAFQWSA-N 210.321 1.528 0 40 BDAB CCOC(=O)c1cnc(CC)nc1Cl 39214226 BWMPMYWAOKAOGP-UHFFFAOYSA-N 214.652 1.869 0 40 BDAB CN[C@@H](C(N)=O)c1cccc(C(F)(F)F)c1 37869946 CXRLZLYLPSLTOE-MRVPVSSYSA-N 232.205 1.451 0 40 BDAB CCOC(=O)[C@H](Cc1ccccc1)NC 34239735 YFCBBIWXYBRHCL-NSHDSACASA-N 207.273 1.380 0 40 BDAB in-vitro CCN(Cc1cccc(Cl)c1)C(=O)CN 37808702 WFXBGTVQVBIXGR-UHFFFAOYSA-N 226.707 1.647 0 40 BDAB C[C@H]1CNCCN1Cc1ccccc1C(=O)O 39952806 DXVPRNVFYPAMNF-JTQLQIEISA-N 234.299 1.179 0 40 BDAB Cc1ccc(-c2ccc(C(N)=O)o2)c(N)c1 73640445 QMUWYMBNHDCIPQ-UHFFFAOYSA-N 216.240 1.936 0 40 BDAB COC1CCN(CCNC(=O)C=C(C)C)CC1 79669429 MTAAKFXHXMGWCV-UHFFFAOYSA-N 240.347 1.180 0 40 BDAB CCN(Cc1c(F)cccc1F)C(=O)CN 225463136 UXAYSZYZRSZTBC-UHFFFAOYSA-N 228.242 1.272 0 40 BDAB CCn1cc(N)c(C(=O)N2CCC[C@@H](C)C2)n1 87874685 PJWBFUOQRUMMBP-SECBINFHSA-N 236.319 1.357 0 40 BDAB CC(C)C(=O)Nc1cnc(-n2cccn2)nc1 224241283 TXPAHGLBGHIYON-UHFFFAOYSA-N 231.259 1.257 0 40 BDAB CCO[C@H]1C[C@@](O)(CNC(=O)C(C)C)C1(C)C 195579285 JJSYXFHIVIBVOU-GXFFZTMASA-N 243.347 1.325 0 40 BDAB CCCNC(=S)Nc1nc(C)cc(OC)n1 225886576 CEBVBYACVONQGC-UHFFFAOYSA-N 240.332 1.490 0 40 BDAB Cc1ccnc(NCc2cccnc2)n1 61858916 KEJICVHYASTLMC-UHFFFAOYSA-N 200.245 1.792 0 40 BDAB Cc1cnn([C@@H](CN)c2ccccc2F)c1 43046265 SJDCWWHDINZKPU-LBPRGKRZSA-N 219.263 1.879 0 40 BDAB CCCNc1ccc(N)cc1C(=O)NC1CC1 225452146 KRZRCMIDFIICCT-UHFFFAOYSA-N 233.315 1.983 0 40 BDAB CC[C@H](C)[C@@H](C(=O)O)n1cccc1C=O 40488296 ZRGWPEFIQVEQTO-WPRPVWTQSA-N 209.245 1.972 0 40 BDAB CCOC(=O)CCC(=O)c1nccs1 95739874 VBZQZKWWLHPLCT-UHFFFAOYSA-N 213.258 1.669 0 40 BDAB Cc1nn(C)c(C)c1CN(C)CCCCN 96523774 FJGKTUUTWNNLPF-UHFFFAOYSA-N 224.352 1.208 0 40 BDAB COc1nc(C)c(Br)cc1C(=O)O 95883897 QDJOAUYUIHAUFM-UHFFFAOYSA-N 246.060 1.859 0 40 BDAB O=C(CC1CCCC1)N1CC(c2ccncn2)C1 257344973 ZZKVFVPXBPWCFK-UHFFFAOYSA-N 245.326 1.983 0 40 BDAB O=Cc1nn(CCF)cc1Br 685936500 BLOIPRYOATZCJW-UHFFFAOYSA-N 221.029 1.428 0 40 BDAB CC[C@H](C)N(C1CC1)[C@@H]1CNCC[C@]1(C)O 685936323 QMSBJDKRCKCHIB-UHTWSYAYSA-N 226.364 1.362 0 40 BDAB Cn1nccc1-c1ccn(-c2ccccc2N)n1 685936624 LLZXPOSJGHCFNV-UHFFFAOYSA-N 239.282 1.855 0 40 BDAB CCC(=O)Nc1ccn(CCc2ccccn2)n1 58218544 MOTQSGWLSZWLCP-UHFFFAOYSA-N 244.298 1.869 0 40 BDAB CC1(C)CN(S(=O)(=O)C2CCC2)[C@@H]1C1CC1 882205250 CZZIBEHWBBAMHH-LLVKDONJSA-N 243.372 1.989 0 40 BDAB Cc1cnc(NCc2ccccn2)c(N)c1 82533971 BYXLRRDJQBAAOP-UHFFFAOYSA-N 214.272 1.979 0 40 BDAB C/C(=C/C(=O)Nc1cccnc1)C(=O)O 114226 GSYXWANVPHOECQ-ALCCZGGFSA-N 206.201 1.051 0 40 BDAB COC(=O)c1cc2c(cc1F)CC(=O)N2 238388789 NPDHZUUGEQJQGP-UHFFFAOYSA-N 209.176 1.107 0 40 BDAB Sc1nnnn1-c1cccc2c1CCCC2 13999076 MZPIGFBRNCGFIA-UHFFFAOYSA-N 232.312 1.830 0 40 BDAB c1ccc(OCCSc2ncn[nH]2)cc1 5736720 PVEXANLRJOHITE-UHFFFAOYSA-N 221.285 1.976 0 40 BDAB CC(C)c1nc(CN2CCCCC2)cc(=O)[nH]1 13143188 XCGDCAOQZGUEPL-UHFFFAOYSA-N 235.331 1.879 0 40 BDAB CC(=O)Nc1cc2cccnc2sc1=O 13213028 DZMVBQJTFJUTEF-UHFFFAOYSA-N 220.253 1.615 0 40 BDAB C[C@H](N)c1nc(-c2ccccc2F)no1 19785447 UXGJMFPOMQLBST-LURJTMIESA-N 207.208 1.895 0 40 BDAB COc1ccc(/C=C2\N=COC2=O)cc1OC 1711110 LFDOMDNLEWWGQK-UITAMQMPSA-N 233.223 1.630 0 40 BDAB Cc1ccc(CN2CCCNCC2)cc1 20080885 IXRSALZMDNNZTN-UHFFFAOYSA-N 204.317 1.790 0 40 BDAB Cc1ccc(CNCc2cnn(C)c2C)o1 20351185 RCRPZWHJEALVDS-UHFFFAOYSA-N 219.288 1.920 0 40 BDAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C=N1 31819857 WTIULJWJWHZPQJ-JTQLQIEISA-N 214.224 1.596 0 40 BDAB Cc1csc(C(=O)N[C@@H]2CC[C@@H]2O)c1 585298561 XGUSMZRHEJFMBD-SFYZADRCSA-N 211.286 1.310 0 40 BDAB Cc1cncc(OC2C[C@@H]3CC[C@H](C2)N3C)n1 585652320 XGNVSXDIMWAWTI-FOSCPWQOSA-N 233.315 1.789 0 40 BDAB CCNc1cc(-c2nc(C)no2)ccn1 77188676 CQSVBKONBZRVFD-UHFFFAOYSA-N 204.233 1.872 0 40 BDAB CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]1[C@@H]2OC(C)=O 100072467 LNTSWTDQYLJUEX-UKKRHICBSA-N 212.245 1.280 0 40 BDAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCO1)C(=O)O 50959054 LGGVWDHSBIKDOX-GUBZILKMSA-N 243.303 1.171 0 40 BDAB CCc1ccc(NC(=O)c2nccnc2N)cc1 11411239 UMDDIFCGFVZCMV-UHFFFAOYSA-N 242.282 1.874 0 40 BDAB Cc1cccc(-c2nnn(CCC(=O)O)n2)c1 416887 ZRGLSFHBCHLXIM-UHFFFAOYSA-N 232.243 1.123 0 40 BDAB C/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C 1999291 LSAMUAYPDHUBQD-ZKXNXJMVSA-N 226.320 1.278 0 40 BDAB in-man C=CC(=O)N[C@H]1CCN(Cc2ccccc2)C1 37006943 NTDIANLVOKPZGR-ZDUSSCGKSA-N 230.311 1.563 0 40 BDAB CCCNC(=O)[C@@H]1Cc2ccccc2O1 32768108 YKJKLRYWRBAAPK-NSHDSACASA-N 205.257 1.516 0 40 BDAB O=C(CCc1ccco1)N1CCOCC1 32820046 NMPYMUSSSWYEKH-UHFFFAOYSA-N 209.245 1.071 0 40 BDAB CNCCCNCc1ccc(OC)cc1 8377092 AEQPPIGRSVWCEX-UHFFFAOYSA-N 208.305 1.394 0 40 BDAB CC(C)C(=O)NCc1nc2ccccc2[nH]1 549915 KBFKODIOYYFXAF-UHFFFAOYSA-N 217.272 1.835 0 40 BDAB in-vitro O=C(O)c1cc(N2CCNC2=O)ccc1Cl 37484022 RYLWJXSPVCHJTQ-UHFFFAOYSA-N 240.646 1.568 0 40 BDAB in-vitro CC1(C)C(=O)N(CCC(=O)O)c2ccccc21 57340871 KQAFYXMVRSJXBM-UHFFFAOYSA-N 233.267 1.786 0 40 BDAB N=c1c2c([nH]c3c4c(nn13)CCC4)CCC2 105894846 XWXLEZMGJUXQGF-UHFFFAOYSA-N 214.272 1.119 0 40 BDAB CCn1cc(NC(=O)NCc2cccnc2)cn1 43660354 GDYSBROQNQYWKJ-UHFFFAOYSA-N 245.286 1.620 0 40 BDAB CCCNC(=O)CC1(CC(=O)O)CCCC1 1739647 UJLMZFCWDFDQQD-UHFFFAOYSA-N 227.304 1.938 0 40 BDAB Cn1c(=N)sc2cc(S(C)(=O)=O)ccc21 100968411 MNBFHJWUTPWNFJ-UHFFFAOYSA-N 242.325 1.123 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1c(F)cccc1Cl 62712992 OXBBTMABXDEAAH-XUOSJQGZSA-N 229.638 1.749 0 40 BDAB CS(=O)(=O)Nc1ccc(Cl)cc1N 20157187 UNBRAXDPKYSNMN-UHFFFAOYSA-N 220.681 1.294 0 40 BDAB CC(C)NC(=O)N1C[C@H](C)O[C@@H](C)C1 36393481 FGWUDWHOVBLSJS-IUCAKERBSA-N 200.282 1.214 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)C1CCCC1 36392253 HMDAECPQPLZENJ-JTQLQIEISA-N 221.304 1.578 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1ccccc1=O 12938478 KUGNVSJKKCNPEA-RYUDHWBXSA-N 248.326 1.543 0 40 BDAB Cc1cc(CS[C@@H](C)C(=O)NC2CC2)no1 48675381 VZKLFGJFQHQRQR-QMMMGPOBSA-N 240.328 1.883 0 40 BDAB Cn1cc(C(=O)n2nc3ccccc3c2N)cn1 69566555 KLBQQYDUCYFQON-UHFFFAOYSA-N 241.254 1.041 0 40 BDAB Cc1cc(C)n2c([C@@H](N)CC(C)C)nnc2n1 4219202 NEGFIFLDCADROF-JTQLQIEISA-N 233.319 1.787 0 40 BDAB COCCNC(=O)c1c(F)cccc1F 13744285 RGFUSXQTQZSNGH-UHFFFAOYSA-N 215.199 1.341 0 40 BDAB CC(C)C(=O)N1CCN(c2ccccc2O)CC1 33002110 CDJUUVCHNPNZCR-UHFFFAOYSA-N 248.326 1.697 0 40 BDAB O=C(O)c1ccnc(NC(=O)C2CC2)c1 70655542 AKQJIXVJEGEZKE-UHFFFAOYSA-N 206.201 1.128 0 40 BDAB in-vitro CCN1CCN(c2nc(C)cc(C)n2)CC1 14606943 YLCBNSUNSYDFBB-UHFFFAOYSA-N 220.320 1.235 0 40 BDAB O=c1c2ccccc2ncn1C[C@@H]1CCCO1 5610589 BGJMCBUCWFSURK-JTQLQIEISA-N 230.267 1.576 0 40 BDAB Cc1nc(C(=O)OC[C@@H]2CCCO2)cs1 66959817 QSNKQJUYCDWNOH-QMMMGPOBSA-N 227.285 1.787 0 40 BDAB O=C(C1=Cc2ccccc2OC1)N1CCC1 71034799 QQXUEJQCJLDKIM-UHFFFAOYSA-N 215.252 1.695 0 40 BDAB COc1ccccc1[C@@H](C)S(=O)(=O)CCO 83026338 LAZWNWHCGKIGIR-SECBINFHSA-N 244.312 1.163 0 40 BDAB CCN(CC)CCNC1CCN(CC)CC1 19735362 BTOVAHLUULIHBF-UHFFFAOYSA-N 227.396 1.402 0 40 BDAB CCn1cc(C(=O)Nc2cc(OC)ccn2)cn1 89986492 CCCBYGRFYBTYSI-UHFFFAOYSA-N 246.270 1.559 0 40 BDAB Cc1nc(CN2CCC(C(=O)O)CC2)cs1 9690930 KOKFIDGUSIUQIO-UHFFFAOYSA-N 240.328 1.748 0 40 BDAB COC[C@H](C)Nc1ccc(-n2ccnn2)cc1 97095646 HKHOOUADYOVGSJ-JTQLQIEISA-N 232.287 1.714 0 40 BDAB Cc1cccc(N2CCC(c3nc[nH]n3)CC2)n1 97163360 CWOAYYDFSUWEGS-UHFFFAOYSA-N 243.314 1.892 0 40 BDAB COC(=O)c1ccc(OC)c(C(=O)O)c1 95080202 OSJPAIKJBQLCSE-UHFFFAOYSA-N 210.185 1.180 0 40 BDAB Cc1nnc([C@H](C)N(C)C[C@@H]2CCCO2)o1 76296790 DDMUMKDOUKUFEG-WPRPVWTQSA-N 225.292 1.550 0 40 BDAB Cc1nc(C(C)(C)NS(C)(=O)=O)sc1C 76852858 RPQKMSCBGSHBIA-UHFFFAOYSA-N 248.373 1.544 0 40 BDAB CO[C@H](C)C(=O)NCc1cnc(C)s1 97725910 AOPFGVXQCFVVPK-ZCFIWIBFSA-N 214.290 1.103 0 40 BDAB CCN(CC)C(=O)CSc1ncc[nH]1 78931922 QASOTPKPUHRQOG-UHFFFAOYSA-N 213.306 1.370 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](C)C2)nn1 74752059 FFTKJTNJMMXVKP-SECBINFHSA-N 219.288 1.657 0 40 BDAB Nc1cccnc1N1C[C@H](C(F)(F)F)OC1=O 74942708 IXFZGYGANBMQJA-ZCFIWIBFSA-N 247.176 1.551 0 40 BDAB in-vitro CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)NC1=O 39020854 SWVJEFZSAVLLJK-NWDGAFQWSA-N 247.294 1.295 0 40 BDAB C[C@@H]1CN(C)[C@H](C)C[C@@H]1NCCCN(C)C 33748266 ZFMHJCHHDNGZAM-UPJWGTAASA-N 227.396 1.256 0 40 BDAB CCCN1CCN(c2ccc(C(=O)O)cc2)CC1 20080090 DDPZNQRPUIWZEF-UHFFFAOYSA-N 248.326 1.917 0 40 BDAB O=C(O)Cn1ncc(Cl)c1C(F)F 408716873 SCHXNGQEUPXUNY-UHFFFAOYSA-N 210.567 1.559 0 40 BDAB C/C(=C/C(=O)O)C(=O)N[C@H](C)c1ccccc1 35683969 VRIWFJGBBQETDF-HSTULFTRSA-N 233.267 1.895 0 40 BDAB C[C@@H](N)[C@H](CC(=O)N(C)C)c1ccccc1 72208290 MBRQITQWIPVHIS-PWSUYJOCSA-N 220.316 1.596 0 40 BDAB CC[C@H](N)c1cnc(N2CCN(C)CC2)cc1C 72223609 VYWCIOIEERXUSL-ZDUSSCGKSA-N 248.374 1.552 0 40 BDAB CN(C)c1ncc(NC(=O)c2cccnc2)cn1 75161750 VDGVNUPPKMNKAC-UHFFFAOYSA-N 243.270 1.190 0 40 BDAB CC(C)O[C@H]1C(=O)N(c2ccccc2)[C@@H]1C(=O)O 218274942 JUMAWGANSFZFBX-WDEREUQCSA-N 249.266 1.280 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccnc(N(C)C)c1 72381480 KUJBJEXKGOAWTQ-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB Cc1ccc(C(=O)N2CCC=C(C(=O)O)C2)cc1 72226966 OUIKMUVDZAYAAT-UHFFFAOYSA-N 245.278 1.852 0 40 BDAB NC1(C(=O)O)CCN(c2ccccc2)CC1 35630243 FPGAOFXYANTSRQ-UHFFFAOYSA-N 220.272 1.069 0 40 BDAB CNC(=O)c1cc(Oc2ccc(O)cc2)ccn1 37674486 HKLYPJHKCGGSSE-UHFFFAOYSA-N 244.250 1.939 0 40 BDAB NC(=O)[C@H]1CCCCN1Cc1ccccc1 66563029 GGCNUGIIDOOCMF-GFCCVEGCSA-N 218.300 1.526 0 40 BDAB CCNC(=O)c1ccc(N(CC)CC)c(N)c1 213294568 GTMWLRZZWSFBFR-UHFFFAOYSA-N 235.331 1.865 0 40 BDAB CCC(=O)N1CCC(Cc2ccnn2C)CC1 72383305 UXAXIUXBXRNANY-UHFFFAOYSA-N 235.331 1.611 0 40 BDAB CCOC(=O)C(F)(F)[S@@](=O)C(C)(C)C 217573763 KEFZNKGVCMJKGU-AWEZNQCLSA-N 228.260 1.690 0 40 BDAB O=C(O)[C@H]1CCc2nc(C(F)(F)F)ncc2C1 75818664 PMAXXNJOFXSSAL-YFKPBYRVSA-N 246.188 1.685 0 40 BDAB COc1ccc(C[C@@H](C(=O)O)N(C)C)cc1 41242032 ITPZRZSIRDZPOS-NSHDSACASA-N 223.272 1.253 0 40 BDAB COC(=O)C1CCN(C(=S)NC(C)C)CC1 48042532 YVYRHVBRYAZAFZ-UHFFFAOYSA-N 244.360 1.154 0 40 BDAB O=C(NCCn1cccc1)c1cccnc1S 81784373 FSDZKSXSCPFVRT-UHFFFAOYSA-N 247.323 1.602 0 40 BDAB Nc1cnc2c(Br)cnn2c1 82372115 JLWUZECBEONKGI-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB CC(=O)Nc1ccc(NC(=O)c2cnco2)cc1 82334127 HBWLOXKMAFRVBT-UHFFFAOYSA-N 245.238 1.885 0 40 BDAB O=C(NCc1ccsc1)NC[C@H]1CCCO1 47594211 LNRNVVDXCVFPLM-SNVBAGLBSA-N 240.328 1.726 0 40 BDAB O=Cc1cccn(Cc2ccc(F)cc2)c1=O 82346200 JKEKVIXEDHEGRU-UHFFFAOYSA-N 231.226 1.848 0 40 BDAB Cc1cc(NCCO)nc(-c2cccnc2)n1 225325690 UXAMPFRVJOIXRU-UHFFFAOYSA-N 230.271 1.251 0 40 BDAB CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](CO)C1 225609339 SWAUYCLOTDOUDN-GHMZBOCLSA-N 235.283 1.053 0 40 BDAB CC(C)c1ccnc2cc(C(=O)O)nn12 82379771 UXIYVRZFGKZRGV-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB CCOC(=O)[C@H](C#N)P(=O)(OCC)OCC 137321350 JOTATBARTLVDCQ-QMMMGPOBSA-N 249.203 1.708 0 40 BDAB COCCCNCc1cccn1CCCOC 223678631 BZGZUYLBHPUYKS-UHFFFAOYSA-N 240.347 1.651 0 40 BDAB S=C(NCc1ccncc1)Nc1cccnc1 225335006 WQLIQCBMMKQXTJ-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB O=C(NCC(F)(F)C(F)F)[C@@H]1CCCO1 191335834 CABSGFQJRBHZHM-YFKPBYRVSA-N 229.173 1.182 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccccc1 144231327 VNJDWHIKXSJJGX-VXGBXAGGSA-N 219.284 1.505 0 40 BDAB CCc1oc(C(=O)N2CCCNCC2)cc1C 96482493 PSPKHRJPKYHHPH-UHFFFAOYSA-N 236.315 1.586 0 40 BDAB COCCN(CC(C)C)c1ncns1 97104606 BTJWDUJLGUASPV-UHFFFAOYSA-N 215.322 1.647 0 40 BDAB c1cncc(-c2n[nH]c3c2[C@H]2CC[C@@H](C3)N2)c1 96510298 MNDDWZHBPFTCEY-VHSXEESVSA-N 226.283 1.821 0 40 BDAB c1cncc(CO[C@@H]2CO[C@]3(CCCNC3)C2)c1 96073603 AQWHBDCMNQJVNJ-UONOGXRCSA-N 248.326 1.509 0 40 BDAB Cn1nccc1C(=O)N1CCC[C@@H]2CCC[C@@H]21 98013471 KAGWOOHPQDURHM-QWRGUYRKSA-N 233.315 1.825 0 40 BDAB CC(C)(C)c1cc(CN2CCC[C@@H](N)C2)n[nH]1 96523542 VMNXHSGITBYWEK-SNVBAGLBSA-N 236.363 1.630 0 40 BDAB Cn1cccc1[C@H](O)c1ccc2c(c1)OCO2 95728649 YFKMQYZPXSNVLV-CYBMUJFWSA-N 231.251 1.836 0 40 BDAB Cc1csc([C@@H](NS(C)(=O)=O)C2CC2)n1 98013659 ZEIWQWNELQZSBN-QMMMGPOBSA-N 246.357 1.452 0 40 BDAB CN1c2ccc(F)cc2C(=O)N[C@]12CCCNC2 96516603 HAAKPQPJPXWRGC-CYBMUJFWSA-N 249.289 1.085 0 40 BDAB CC(C)NC[C@@H]1CC[C@H](CNC(C)C)O1 242425487 BKZOVCUXEKTPEJ-TXEJJXNPSA-N 214.353 1.530 0 40 BDAB COc1nn(C)cc1NCc1cnn(C(C)C)c1 256051727 KIWPFGPVGGGHFF-UHFFFAOYSA-N 249.318 1.818 0 40 BDAB COc1cccc(N2C(=O)CSC2=O)c1 256055343 CNICGHNXUGQIJZ-UHFFFAOYSA-N 223.253 1.895 0 40 BDAB CCCC(=O)N1CC(c2ccnc(C)n2)C1 257212993 CFTFDSJGZHMDDW-UHFFFAOYSA-N 219.288 1.511 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)c1ccccn1 46858799 SEEABSCYBGLKEE-LBPRGKRZSA-N 247.342 1.686 0 40 BDAB CC(C)(C)OC(=O)N(CCCF)[C@H]1CCNC1 91691253 LHOUWDGVLOEFHT-JTQLQIEISA-N 246.326 1.945 0 40 BDAB Fc1c(Br)cc2nn[nH]c2c1F 85477296 CYLZMYGHNUTSNT-UHFFFAOYSA-N 234.003 1.999 0 40 BDAB in-vitro CCS[C@H]1CC[C@@H](N(C)CCCO)C1 76070224 CUMSKDXZHWXNBC-MNOVXSKESA-N 217.378 1.975 0 40 BDAB C[C@@H](c1ccccn1)N(C)CC(C)(CO)CO 95443003 NYCCWNBQUAENEG-NSHDSACASA-N 238.331 1.065 0 40 BDAB NC(=S)c1ccc(Br)cn1 40448154 SXLVGDLUSGTMND-UHFFFAOYSA-N 217.091 1.478 0 40 BDAB C[C@H]1CN(CCOc2ccccc2)CCO1 40479420 CAEAWCRNAYKHAY-LBPRGKRZSA-N 221.300 1.786 0 40 BDAB O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCCCC1 5351991 HLXNUEBLPVNHKS-LVEVGFFFSA-N 249.310 1.197 0 40 BDAB COc1ccc(-n2cnnc2S)c(OC)c1 16972003 PWKIQVZYODRGDG-UHFFFAOYSA-N 237.284 1.573 0 40 BDAB Cn1nc(Br)c2ncccc21 202101341 HUUXVOOPJHVAJT-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB NCC1(N2CCSCC2)CCCCC1 20257119 XDIJCJULDXMESE-UHFFFAOYSA-N 214.378 1.697 0 40 BDAB in-vitro Cn1cc(NC(=O)c2cc(F)ccc2F)cn1 25306335 BIQGMLLDAUGWFG-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB CC(=O)N1C[C@@H](C)O[C@H]1c1ccccc1 182902 BUAXCOXAZHGJSB-SKDRFNHKSA-N 205.257 1.952 0 40 BDAB O=C(O)[C@H]1CS[C@@H](c2ccccc2F)N1 135099 XGKPPDQTYRFBAP-BDAKNGLRSA-N 227.260 1.614 0 40 BDAB CCOC(=O)C1CSCCSC1 1632246 JNZKSJFDJUBINC-UHFFFAOYSA-N 206.332 1.646 0 40 BDAB CCNC(=O)[C@@H]1Cc2ccccc2N(CC)C1 1665411 TURXKDLPACJCFJ-GFCCVEGCSA-N 232.327 1.821 0 40 BDAB COc1csn[n+]1-c1ccc(C)cc1 1720054 NUEJRQMCGSDCCB-UHFFFAOYSA-N 207.278 1.737 0 40 BDAB Cc1ccc(NC(=O)NCCO)cc1C 1735746 MJCMESNATCRMRO-UHFFFAOYSA-N 208.261 1.417 0 40 BDAB O=C1CSC(=O)N1CNc1ccc(F)cc1 2891620 RYENGUPPKKYXNC-UHFFFAOYSA-N 240.259 1.891 0 40 BDAB C[C@H]1C(c2ccc(F)cc2)=NO[C@H]1C(=O)O 4512129 AQOGRCXENDBMSI-QUBYGPBYSA-N 223.203 1.649 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2ncccc2C)n1 27982424 INCLUUOJFLLBFJ-UHFFFAOYSA-N 244.298 1.842 0 40 BDAB CCn1nccc1CNCc1cnn(C)c1C 20349877 ZYNQNRKONWNKDY-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB O=C(OC[C@H]1CCCNC1)c1ccccc1 42769424 VZGXINACTBQWDZ-NSHDSACASA-N 219.284 1.843 0 40 BDAB in-vitro Cc1ccc(C)c(C(=O)N2CCO[C@@H](CN)C2)c1 41161870 HNBJMFHIKAUXDR-LBPRGKRZSA-N 248.326 1.103 0 40 BDAB O=C(NC1CC1)c1ccc2[nH]cnc2c1 12535676 ZYDOOXRLRWICQY-UHFFFAOYSA-N 201.229 1.455 0 40 BDAB O=C(O)[C@@]12C[C@@H]3C[C@H](C1)[C@H]2C=C3P(=O)(O)O 102922548 SXBBKMOVSMMCCS-JTGULSINSA-N 244.183 1.179 0 40 BDAB Cc1nc(SCC(N)=O)c2ccccc2n1 1441109 UTHYNHRHPVBFTM-UHFFFAOYSA-N 233.296 1.516 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCc1cn2c(n1)CCCC2 69370915 SJCRIYXCMRYXRX-ZYHUDNBSSA-N 247.342 1.534 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1cc(F)ccc1F 62713743 PGMLHHHLDWBQTK-KOLCDFICSA-N 213.227 1.390 0 40 BDAB Cc1n[nH]c(C)c1CNCC[C@H]1CCCO1 38096160 ILPFWQCDPNQJSJ-LLVKDONJSA-N 223.320 1.685 0 40 BDAB O=C([C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCNCC1 38478388 UBUQVJPGLZRQIQ-CHWSQXEVSA-N 248.301 1.361 0 40 BDAB CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O 48988170 PASJSXRLSNEQLX-LLVKDONJSA-N 240.209 1.362 0 40 BDAB Cc1cnn(C[C@H](C)NCc2cc[nH]n2)c1 69512861 DCDJUANTMBJFLG-JTQLQIEISA-N 219.292 1.093 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1c(F)cccc1Cl 62712994 OXBBTMABXDEAAH-GPXNAGAYSA-N 229.638 1.749 0 40 BDAB O=C(N[C@H]1CCc2ccc(F)cc21)c1cnn[nH]1 69812057 PJTNBFWPOYNYBX-JTQLQIEISA-N 246.245 1.361 0 40 BDAB O=C(NCc1ccccc1)Nc1nncs1 13797003 LDKVMRNOUFHOST-UHFFFAOYSA-N 234.284 1.860 0 40 BDAB O=C(Cn1ccc2ccccc21)N1CCOCC1 4663256 IBIDDBCFQQHQJT-UHFFFAOYSA-N 244.294 1.500 0 40 BDAB NC(=O)NC1CCN(Cc2ccccc2)CC1 19280840 OGDDDXCCTAQTJC-UHFFFAOYSA-N 233.315 1.319 0 40 BDAB Fc1cccc2c1CCN1CCNC[C@@H]21 19788474 WKACMCSEGGICSS-LBPRGKRZSA-N 206.264 1.328 0 40 BDAB COc1cc(C)ccc1O[C@H](C)C(=O)O 19405274 OQNXISSMDJEBLB-MRVPVSSYSA-N 210.229 1.856 0 40 BDAB NCc1nnc(SCc2ccccc2)o1 8039304 YCCXAJWQIGMCQI-UHFFFAOYSA-N 221.285 1.821 0 40 BDAB CC(C)[C@@H]1NC(=O)c2ccccc2NC1=O 9420020 UDZUQLATAJECJW-JTQLQIEISA-N 218.256 1.393 0 40 BDAB biogenic O=C(N[C@@H](CO)c1ccccc1)c1cc[nH]c1 97047509 POHKKSBBKRZLOU-LBPRGKRZSA-N 230.267 1.478 0 40 BDAB Cn1ncc(Oc2cccnc2)c(Cl)c1=O 95349713 HZLIOXZGHYUJBH-UHFFFAOYSA-N 237.646 1.621 0 40 BDAB CC[C@H](C)CS(=O)(=O)NCC[C@@H](O)CC 84721768 YDZHBVHWQCMNQF-UWVGGRQHSA-N 237.365 1.113 0 40 BDAB Cc1cc(C(=O)N[C@H]2CCCc3cn[nH]c32)[nH]n1 95969396 QBUFWUBKBIRNSC-VIFPVBQESA-N 245.286 1.249 0 40 BDAB CC[C@@H](C(=O)NCCc1ccc[nH]1)N(C)C 89353159 GRKRRJTYBGZZLB-NSHDSACASA-N 223.320 1.014 0 40 BDAB O=C(O)c1ncoc1CCC(F)(F)F 74942053 CDWNXJFAWVEXAG-UHFFFAOYSA-N 209.123 1.868 0 40 BDAB in-vitro Nc1ccc(N2CCC(O)CC2)c(F)c1 20474797 SGEHCBYRSCYRFD-UHFFFAOYSA-N 210.252 1.369 0 40 BDAB in-vitro CN1C(=O)C[C@@H](C(=O)O)c2cc(F)cc(F)c21 62712400 VFZRRPDPDGYLAA-SSDOTTSWSA-N 241.193 1.500 0 40 BDAB OC[C@H]1CCCC[C@@H]1NCCCn1ccnc1 125248485 UYDBXBKOFUFCJW-OLZOCXBDSA-N 237.347 1.414 0 40 BDAB Fc1cccnc1O[C@H]1CC[C@@H]2NCCO[C@H]21 306140092 UJRZJGRLWDOPRX-GARJFASQSA-N 238.262 1.119 0 40 BDAB Clc1ccc(CNC2=NCCCCN2)cn1 521396931 IPQAQOHMWQSZNF-UHFFFAOYSA-N 238.722 1.564 0 40 BDAB C[C@H](CNc1ccccn1)N1CCN(C)CC1 78988193 PILLCBYAQKNNBK-GFCCVEGCSA-N 234.347 1.129 0 40 BDAB COc1cc(N)ccc1N1C[C@@H](C)O[C@H](C)C1 216766304 LFMJMTMZPVNCGT-NXEZZACHSA-N 236.315 1.891 0 40 BDAB CC(C)NCc1cccc2c1OCCO2 36167447 DDMTTWDITOREMB-UHFFFAOYSA-N 207.273 1.956 0 40 BDAB COc1cc2c(c3c1C(=O)C[C@@H](C)O3)CCO2 31155926 BCRRDBKZXSRMHL-SSDOTTSWSA-N 234.251 1.984 0 40 BDAB biogenic,in-vitro CN1CCC(NC(=O)[C@@H]2CC2(C)C)CC1 152124332 SOGHILRGBDOWJJ-JTQLQIEISA-N 210.321 1.243 0 40 BDAB CC1(NC(=O)c2cc(N)n[nH]2)CCCCC1 70647257 UWZRPNCXGIGHNU-UHFFFAOYSA-N 222.292 1.445 0 40 BDAB COC(=O)c1cc[n+](Cc2ccccc2)cc1F 504823661 CQXQTXQNZYYKBD-UHFFFAOYSA-N 246.261 1.948 0 40 BDAB CCOc1cc(N2CCCC[C@H]2CO)ncn1 79438822 FQLJVQFYGSWXQP-JTQLQIEISA-N 237.303 1.227 0 40 BDAB CC(C)(C(=O)NCCCO)c1ccccc1 35201067 RHSHWCSYSIPBSA-UHFFFAOYSA-N 221.300 1.463 0 40 BDAB Cc1oc(-c2cccc(N)c2)nc1C(=O)O 72208492 WQZADFXBZUOYRZ-UHFFFAOYSA-N 218.212 1.930 0 40 BDAB COc1ccc([C@@H]2CC[C@@H](CO)N2)cc1 213517973 MMWBYNKOFUNQKW-JQWIXIFHSA-N 207.273 1.481 0 40 BDAB CCOc1ccc(-n2cnc(CN)c2)cc1 82536000 REXNDMJESMZDTB-UHFFFAOYSA-N 217.272 1.730 0 40 BDAB C[C@@H](O)CN1CCC[C@@H]([C@@H]2CCCN2C)C1 225528412 QQVNFJUUBWYODO-UPJWGTAASA-N 226.364 1.173 0 40 BDAB O=C1CCN(Cc2ccccc2)C2(COC2)C1 82345500 NRHNZFIXNBDEBM-UHFFFAOYSA-N 231.295 1.621 0 40 BDAB COC(=O)c1cc(OC)c2oc(C)nc2c1 43827478 MSVIYBOHETWCGT-UHFFFAOYSA-N 221.212 1.931 0 40 BDAB Nc1c(F)cc(CC(=O)O)cc1Cl 228906789 UMVLRRUXACOUFI-UHFFFAOYSA-N 203.600 1.688 0 40 BDAB O=C(O)[C@@H]1C(=O)NC[C@H]1C1CCCCC1 82953229 IYNGVJHNUWGREC-IUCAKERBSA-N 211.261 1.014 0 40 BDAB CC(C)(C)OC(=O)NC[C@@]1(C)CCN1 238164852 VZWUKGBWIMAIBP-SNVBAGLBSA-N 200.282 1.263 0 40 BDAB Fc1cncc(-c2noc([C@@H]3CCCNC3)n2)c1 95096656 NTEMKECHZRHZNI-MRVPVSSYSA-N 248.261 1.738 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)COC2 96051242 CERIMDWNALZQGP-UWVGGRQHSA-N 209.289 1.281 0 40 BDAB CC1(C)[C@H]2CN(c3cnnc(O)c3Cl)C[C@H]21 95403321 NXJDFBUSEPJWOA-KNVOCYPGSA-N 239.706 1.928 0 40 BDAB Cc1cccc(CN2CC[C@]23CCCNC3)n1 96239475 SDEWBHMQHJQBFU-AWEZNQCLSA-N 231.343 1.718 0 40 BDAB O[C@@H]1CCN([C@H]2CCOC2)[C@H]1Cc1ccccc1 96200043 YGNNPJYPCIQFKX-SOUVJXGZSA-N 247.338 1.453 0 40 BDAB COc1ccc2cccc(C(=O)O)c2n1 238375906 CFWCYIDKKATWAX-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB O=C(NCc1nccc(N2CCCC2)n1)C1CC1 96120761 MUVNUSYGUBEPOR-UHFFFAOYSA-N 246.314 1.103 0 40 BDAB CC(=O)N1CCc2cccc(CO)c2C1 261507389 HZAABCTUKRTTFJ-UHFFFAOYSA-N 205.257 1.084 0 40 BDAB CSC[C@H]1CN(C(=O)OC(C)(C)C)CCN1 642881423 CUYOMCJOLPQSLT-SECBINFHSA-N 246.376 1.558 0 40 BDAB Cc1ocnc1C(=O)NCc1ccccc1 69511486 ISAKDPPQLXOTEE-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB Cn1cnnc1[C@H]1CCCN1C(=O)C(C)(C)C 72361329 QDSQHBGUOLUJRU-SECBINFHSA-N 236.319 1.525 0 40 BDAB CCOCCN(C[C@H](C)C(=O)O)C(=O)C(C)C 89986963 SXFOXJDBPAYBBD-JTQLQIEISA-N 245.319 1.228 0 40 BDAB Nc1c(F)ccc(OC(F)(F)F)c1N 169804840 KLGVCZGSNRHCSF-UHFFFAOYSA-N 210.130 1.889 0 40 BDAB OCCC1(NCC(F)(F)F)CCOCC1 96485417 CWGRSGPYLPZQEH-UHFFFAOYSA-N 227.226 1.070 0 40 BDAB COCCCCCN1CCN(C)C(=O)C1(C)C 96461822 IGXNGSLAUNRFRV-UHFFFAOYSA-N 242.363 1.356 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)Nc1ccccn1 544777 WQFKTTDNNPCYLC-MRVPVSSYSA-N 222.244 1.521 0 40 BDAB O[C@H](Cn1cncn1)c1ccc(Cl)cc1 1512976 GANDFHBWHQFNCX-SNVBAGLBSA-N 223.663 1.665 0 40 BDAB in-vitro CC(C)(O)CSCCNC1CSC1 308160681 UYTAGNAEKVQMMF-UHFFFAOYSA-N 221.391 1.196 0 40 BDAB CCN(CC)C(=O)c1ccc(C(=O)O)s1 35185513 IKHGIFPRICVOIF-UHFFFAOYSA-N 227.285 1.928 0 40 BDAB O=C(Cc1ccccc1)NCCCN1CCCC1 5772870 KMWOMIUDMDWVBC-UHFFFAOYSA-N 246.354 1.831 0 40 BDAB O=C(COc1ncnc2ccccc12)NC1CC1 14083576 VPASUOYEDLNFFX-UHFFFAOYSA-N 243.266 1.287 0 40 BDAB NS(=O)(=O)c1c(F)cccc1C(F)(F)F 167160797 ODCASAQUXAAPJF-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB C[C@H]1CN(C(=O)CC2CCNCC2)[C@@H](C)CO1 35788806 ARCCYCWHJBSGFD-QWRGUYRKSA-N 240.347 1.012 0 40 BDAB NC(=O)NC(=O)CSc1ccc(F)c(F)c1 8183851 MQUNETRLLGLMDU-UHFFFAOYSA-N 246.238 1.252 0 40 BDAB O=C(CO)Nc1cccc(Cl)c1Cl 8394274 GESCEZGTUMJQTI-UHFFFAOYSA-N 220.055 1.924 0 40 BDAB O=C(C1CC(F)(F)C1)N1CCSCC1 336168765 OSYDSULDNYRXHM-UHFFFAOYSA-N 221.272 1.607 0 40 BDAB CCCCC(=O)NC1=C(C(=O)OC)SCC1 4072208 ZUZPJBWFWFLPKS-UHFFFAOYSA-N 243.328 1.814 0 40 BDAB C[C@@](O)(CNC(=O)/C=C/c1ccoc1)C1CC1 206711612 UNTBQQANAYHATL-ADQTWTKMSA-N 235.283 1.570 0 40 BDAB O=C(NCCc1ccoc1)NC1CCOCC1 225556388 KBXBESKVJGSPQS-UHFFFAOYSA-N 238.287 1.300 0 40 BDAB Cc1[nH]ncc1CCCNC1CCN(C)CC1 50182383 SJUAIIVUMMKMNL-UHFFFAOYSA-N 236.363 1.335 0 40 BDAB CC[C@@H](C)C(=O)NCCc1ccccn1 40488714 DWWICJSLHTVEEG-SNVBAGLBSA-N 206.289 1.786 0 40 BDAB CN(C)c1ccc(NC(=O)/C=C/C(=O)O)cc1 146284 YVQGKOJJBOYTDX-BQYQJAHWSA-N 234.255 1.332 0 40 BDAB O=S(=O)(c1ccccc1)[C@H]1CCCCO1 120552 ZWVRLRYLOVJRIO-NSHDSACASA-N 226.297 1.987 0 40 BDAB Cc1cc(C(=O)O)c(C(=O)O)c(Cl)n1 1714178 SVWACSVQPSTELF-UHFFFAOYSA-N 215.592 1.440 0 40 BDAB Oc1ccc(Cl)cc1N1CCOCC1 1683320 XIQFBYIWPKINKS-UHFFFAOYSA-N 213.664 1.882 0 40 BDAB CCOC(=O)C(C)(C)NC(=O)c1ccccc1 1752244 MJXAXRPQNZPQSV-UHFFFAOYSA-N 235.283 1.758 0 40 BDAB Cc1ccc(O[C@@H]2CCOC2=O)c(C)c1 2048042 IONUEXFKWVZMKH-LLVKDONJSA-N 206.241 1.998 0 40 BDAB Oc1n[nH]c2ncc(Br)cc12 51986676 QTBJQRPVGPXKJW-UHFFFAOYSA-N 214.022 1.426 0 40 BDAB in-vitro c1cc[n+](Cc2nc3ccccc3[nH]2)cc1 340975 FCDOKKUWHNEMKA-UHFFFAOYSA-N 210.260 1.899 0 40 BDAB OC1CCN(Cc2cc(-c3ccco3)on2)CC1 32758507 IUMPIHDHOYNRJV-UHFFFAOYSA-N 248.282 1.891 0 40 BDAB O=C(Oc1ccc[nH]c1=O)C1CCCCC1 8652633 LOOPZTWAXJDKJZ-UHFFFAOYSA-N 221.256 1.861 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](C1)C2=O 100079508 HYSWAZRVGXDNQF-HTQZYQBOSA-N 211.261 1.442 0 40 BDAB Cn1cc(C(=O)Nc2ccc3c(c2)OCO3)cn1 7912955 QKLSWILLNNMWMA-UHFFFAOYSA-N 245.238 1.401 0 40 BDAB COC[C@@H](C)N(C)C(=O)Cc1cccc(N)c1 52923154 RAERBPPYEDZHCC-SNVBAGLBSA-N 236.315 1.305 0 40 BDAB Cc1nn(C)cc1CNCc1ccco1 20351158 PSENZVVMHUJTIL-UHFFFAOYSA-N 205.261 1.611 0 40 BDAB O=c1c2ccccc2c(=O)n2n1[C@H]1CC[C@H]2C1 104230378 HNGFJFOZGQTCCH-IUCAKERBSA-N 228.251 1.443 0 40 BDAB Cc1ccc(C(=O)Nc2c(C)nn(C)c2C)cn1 41973727 SVQGTMYTMGSFRP-UHFFFAOYSA-N 244.298 1.993 0 40 BDAB C/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 104166518 PSDMYMFLJYSPPH-KTMCASBISA-N 248.326 1.244 0 40 BDAB NC(=O)COc1ccc(Oc2ccccn2)cc1 42668213 APXVXCTZQFZMQE-UHFFFAOYSA-N 244.250 1.738 0 40 BDAB Cc1cc(O)n(-c2ccc(Cl)nn2)n1 100116095 SZUZPJSZDBWCRJ-UHFFFAOYSA-N 210.624 1.330 0 40 BDAB CN(CCC1CCNCC1)CC1CCOCC1 42783396 WDZXRGOVSPEAMC-UHFFFAOYSA-N 240.391 1.735 0 40 BDAB C[C@@H](NC(=O)NCCO)c1cccs1 42875588 MTFWGIGODNBANB-SSDOTTSWSA-N 214.290 1.101 0 40 BDAB CN(C(=O)/C=C/C(=O)O)c1ccccc1 1296748 DGYPFFQJGDMQMT-BQYQJAHWSA-N 205.213 1.290 0 40 BDAB in-vitro C[C@H](CO)NC(=O)c1cc2c(s1)CCC2 35205096 IFZBPSNNDYIMSG-SSDOTTSWSA-N 225.313 1.347 0 40 BDAB O=C(NCc1ccncc1)OCC(F)(F)F 57217757 VRLOMDHWKMAMLS-UHFFFAOYSA-N 234.177 1.870 0 40 BDAB in-vitro O=C1CC(c2cccc(Cl)c2)CC(=O)N1 57516320 ICBPGEHEKKOFJD-UHFFFAOYSA-N 223.659 1.860 0 40 BDAB in-vitro Cc1cc(CN(C)C(=O)[C@H]2CCCO2)no1 44916748 CBLFDSDUETZXAX-SNVBAGLBSA-N 224.260 1.120 0 40 BDAB O=C(C[C@H]1C=CCC1)Nc1nncs1 12741083 NUBBXLJJWSLMAH-ZETCQYMHSA-N 209.274 1.833 0 40 BDAB COc1ccc(C)cc1NC(=O)COC(C)=O 3444800 LTEZKQDRWIMWHA-UHFFFAOYSA-N 237.255 1.505 0 40 BDAB CC(C)[C@H](O)[C@H](NCc1ccccc1)C(=O)O 13353578 NDNFVMQPYXTWOC-RYUDHWBXSA-N 237.299 1.246 0 40 BDAB O=C(Nc1ccc2c(c1)OCCO2)NC1CC1 16971669 XAQAMRTUFPJAGQ-UHFFFAOYSA-N 234.255 1.742 0 40 BDAB COCc1nn(Cc2ccccc2)c(N)c1C 26512175 SCIFFWJEIGRLLB-UHFFFAOYSA-N 231.299 1.968 0 40 BDAB CCOc1ccc([C@H]2C[C@@]2(CN)CO)cc1 62713328 PLJBQSGICFBIDR-CHWSQXEVSA-N 221.300 1.510 0 40 BDAB CCN1CCC[C@H]1CNCc1ccc(O)cc1 90225596 ZBQOOGNPIZZOFB-ZDUSSCGKSA-N 234.343 1.966 0 40 BDAB in-vitro CC(C)C(=O)Oc1ccc(-n2cnnn2)cc1 15838946 CVGBZFSUDOEPSX-UHFFFAOYSA-N 232.243 1.224 0 40 BDAB Cc1nnc2sc(-c3ccc(N)cc3O)nn12 19702731 XTCOBHXVHDIGJQ-UHFFFAOYSA-N 247.283 1.449 0 40 BDAB CCOc1cc(CO)ccc1OCC(=O)O 20175905 ZOSFJKBWSMEOAN-UHFFFAOYSA-N 226.228 1.041 0 40 BDAB CCOCC(=O)N[C@@H]1C[C@](C)(OC)C1(C)C 73264272 MJDMHJLNIRTXRR-SKDRFNHKSA-N 229.320 1.343 0 40 BDAB CCC(C)(C)C(=O)N[C@H](C)CC(=O)OC 74690287 UMCTYBUXOSDIOJ-MRVPVSSYSA-N 215.293 1.490 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1cc(F)ccc1F 62713242 STZDPYDOVVYOON-XCBNKYQSSA-N 213.183 1.234 0 40 BDAB Cc1cc(C)n(CCC(=O)N2CCCC2)n1 27969202 HEYICGPOIANJCD-UHFFFAOYSA-N 221.304 1.512 0 40 BDAB O=S1(=O)N=C(O)Nc2cc(Cl)ccc21 39236218 LECQMVQKPLRRDZ-UHFFFAOYSA-N 232.648 1.368 0 40 BDAB O[C@H](c1cnc(Cl)cn1)C(F)(F)F 1536121406 DHCSEARKBLANNX-RXMQYKEDSA-N 212.558 1.726 0 40 BDAB CCOC(=O)C(=O)c1ccccc1CN(C)C 75865356 IIRLLVGNJLKQSE-UHFFFAOYSA-N 235.283 1.494 0 40 BDAB CCOC(=O)CCOc1cccc(C=O)c1 36671150 LDGOXMHMTXWWCB-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB CCOC(=O)[C@@]1(N)C[C@@H]1c1ccccc1 75422377 DXQQKLKCMSJJEX-ZYHUDNBSSA-N 205.257 1.435 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1ccncc1)C(C)C 79421863 RVQGSNKHRQLQOL-ZDUSSCGKSA-N 249.358 1.802 0 40 BDAB Cc1ccc2c(C(=O)C(=O)O)c[nH]c2c1 36947672 SHACSGWPJUPEEH-UHFFFAOYSA-N 203.197 1.744 0 40 BDAB CC(C)N(CCO)C[C@H]1CCCCN1C 79406055 XUSMDMPSVODSDB-GFCCVEGCSA-N 214.353 1.173 0 40 BDAB COC(=O)c1c(OC)cc(N)cc1OC 87493276 ULKQAFJENDMZMB-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB CNC(=O)[C@@H](C)Nc1ccc(C(F)(F)F)cn1 42350002 GNANSSCIKPXJLA-ZCFIWIBFSA-N 247.220 1.647 0 40 BDAB O=C(Nc1cnns1)[C@H]1CC=CCC1 191293244 WCOFZCSWYRDKBP-ZETCQYMHSA-N 209.274 1.833 0 40 BDAB C[C@H]1CN2C[C@H](c3ccccn3)N=C2S1 222555741 COZOJRKRZATEGP-WCBMZHEXSA-N 219.313 1.930 0 40 BDAB C[N+]1=C(c2ccccc2)/C(=C\N=O)SN1 198383973 QNGUICYAERLYET-UHFFFAOYSA-O 220.277 1.892 0 40 BDAB O=C(NCc1ccccc1)N1C[C@H]2CCN[C@H]2C1 96054071 DYADBUPWIRNZJG-OLZOCXBDSA-N 245.326 1.190 0 40 BDAB OCc1cn(CCc2ccccc2)cn1 236506575 YJRNGYJQCJXJTB-UHFFFAOYSA-N 202.257 1.618 0 40 BDAB CN(CCc1ccncc1)C[C@@H]1CCCCN1 96319906 PEROXZZSQGVHGQ-AWEZNQCLSA-N 233.359 1.698 0 40 BDAB CN1CC[C@@H]2CN(C(=O)[C@@]3(C)CC=CCC3)C[C@@H]21 456157165 CSHHGVMOOYJIET-IPYPFGDCSA-N 248.370 1.895 0 40 BDAB CC(C)=CC(=O)N[C@H](C)c1cnn(C)c1C 40516635 DOJMGOPOKOIXFI-SECBINFHSA-N 221.304 1.872 0 40 BDAB CCOc1c(F)c(F)nc(NN)c1F 140995 HOQNIJUTZWFBNI-UHFFFAOYSA-N 207.155 1.183 0 40 BDAB Cc1cn2nc(C(=O)O)cc2c(N2CCCC2)n1 96516397 SVEYJJRFMPSEJC-UHFFFAOYSA-N 246.270 1.336 0 40 BDAB CCO[C@@H]1CSC2(C1)CN(C(=O)CCF)C2 575404152 QCEZHNYQFJNVMT-VIFPVBQESA-N 247.335 1.469 0 40 BDAB COc1cc2c(cc1OC)NC(=O)OC2 669374480 HHJVAZAVROXHDL-UHFFFAOYSA-N 209.201 1.766 0 40 BDAB O=c1c2ccccc2ncn1CC1CCNCC1 43497814 ZKIZUJJWPDPLBW-UHFFFAOYSA-N 243.310 1.396 0 40 BDAB CN(Cc1cn2ccnc2s1)[C@H]1CCOC1 891936295 VRUHDLKFQJTIDN-VIFPVBQESA-N 237.328 1.617 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@H](N)CO2)C1 91304415 XRSPAFPVVVLQTD-CABZTGNLSA-N 242.319 1.114 0 40 BDAB O=C1CC[C@H]2C=C(c3cccnc3)C(O)=C[C@H]2N1 95917844 PJSLBNANCXSFHW-JOYOIKCWSA-N 242.278 1.815 0 40 BDAB C[C@H]1OCC[C@@H]1NC(=O)CCc1ccc(O)cc1 195563077 JZFZTFZQSDORIL-MFKMUULPSA-N 249.310 1.618 0 40 BDAB CCOC(=O)N1CC=CCN1C(=O)OCC 161354 QJTXVDDNYXLLDA-UHFFFAOYSA-N 228.248 1.388 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](N)C[C@@H]1F 238114360 ZOZMDUIUTNXPHS-BIIVOSGPSA-N 218.272 1.339 0 40 BDAB O=C1NCCC[C@H]1Oc1ccc(Cl)cn1 585655032 RSDVOWSQXQELND-MRVPVSSYSA-N 226.663 1.392 0 40 BDAB C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)O 34199224 RHKZLOBAFOPZAV-JTQLQIEISA-N 242.340 1.867 0 40 BDAB in-vitro Cc1nnc(SCC(=O)N(C)C)s1 5669881 QNWUFVRXVFNMJU-UHFFFAOYSA-N 217.319 1.027 0 40 BDAB CCn1nccc1[C@H]1CCCN1CC(=O)O 12397301 BDEZDYMPROIVDM-SECBINFHSA-N 223.276 1.125 0 40 BDAB COCCCNC(=S)Nc1cccc(C)n1 13837704 WYUYMMNAMVSDND-UHFFFAOYSA-N 239.344 1.713 0 40 BDAB O=[S@]1Cc2ccc3c(c2C1)C[S@@](=O)C3 14983589 RXZWGYQLTICBOL-ZIAGYGMSSA-N 226.322 1.211 0 40 BDAB Oc1cc(C(F)(F)F)nc(N2CCCC2)n1 18046607 PITGGTGEKTUCCR-UHFFFAOYSA-N 233.193 1.801 0 40 BDAB Cc1nc([C@@H]2CCCCN2)ncc1C(=O)N(C)C 19686364 BXIACJXVMXQSLG-NSHDSACASA-N 248.330 1.301 0 40 BDAB COc1ccc(/C=C2/NC(=O)N(C)C2=O)c(C)c1 8336172 AELBHGNFGVHTAF-YRNVUSSQSA-N 246.266 1.526 0 40 BDAB O=C1OCOc2c(Br)cccc21 258834485 PEUQJMDGHLCDNH-UHFFFAOYSA-N 229.029 1.956 0 40 BDAB COC(=O)c1ccc(NC(=O)c2cc[nH]n2)cc1 4130354 AHWNBROQVGTWSD-UHFFFAOYSA-N 245.238 1.449 0 40 BDAB FC(F)(F)C1CCN(CCn2ccnn2)CC1 952993291 MHMQQWNTJOLROV-UHFFFAOYSA-N 248.252 1.552 0 40 BDAB Cn1ccnc(Nc2ccc(F)cn2)c1=O 1775995244 JUZBZCOLHKDOHD-UHFFFAOYSA-N 220.207 1.058 0 40 BDAB C[C@@H](Nc1ncnc2c1cnn2C)[C@@H]1CCCO1 31526862 DVUUFKHHVFLYHA-SCZZXKLOSA-N 247.302 1.343 0 40 BDAB CCc1occc1C(=O)N[C@H]1C[C@@H](C(=O)O)C1 263040737 DADLPSNDWOXRTO-OCAPTIKFSA-N 237.255 1.435 0 40 BDAB Nc1ccc(-c2nc(Cn3cccn3)n[nH]2)cc1 40176258 VMSHXHRBTHLFCL-UHFFFAOYSA-N 240.270 1.299 0 40 BDAB CN1CCCN(C(=O)c2ccccc2N)CC1 20217536 CGJHNBMXCIQQMX-UHFFFAOYSA-N 233.315 1.047 0 40 BDAB in-vitro O=C(O)CCN1CC[C@@H](c2ccccc2)C1 50599752 FKISKTQXLSPHFZ-GFCCVEGCSA-N 219.284 1.951 0 40 BDAB Cc1nn2c(=O)c3ccccc3[nH]c2c1C=O 100587729 DKPITBLRBUXYGG-UHFFFAOYSA-N 227.223 1.297 0 40 BDAB COC(=O)c1cccc2c(=O)cc(C)[nH]c12 45928738 FDMFOWUJGANSAF-UHFFFAOYSA-N 217.224 1.623 0 40 BDAB CC(=O)CC(=O)NC[C@H]1C[C@H]2CC[C@H]1C2 245225374 UBZVWTKLJJOTIE-GARJFASQSA-N 209.289 1.518 0 40 BDAB Cc1nnc(SCC(=O)N2CCCC2)s1 2699387 SJBLFRZMKSGGJQ-UHFFFAOYSA-N 243.357 1.561 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCOC2=O)cc1 345831 UTDXKDYDDZWAPF-SNVBAGLBSA-N 235.239 1.197 0 40 BDAB Cc1noc(C)c1C(=O)NCCc1ccccn1 21183582 HITSSMMBOUOVQQ-UHFFFAOYSA-N 245.282 1.659 0 40 BDAB COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)C(=O)OC 4087826 YVVIKPJBPDEBTR-JXVAYASWSA-N 226.272 1.385 0 40 BDAB COc1cccc2c(CC(=O)O)c[nH]c12 11920390 QAXDOPMLHZGKIR-UHFFFAOYSA-N 205.213 1.804 0 40 BDAB COc1cc(CN)ccc1OCCCN(C)C 11961944 KPBKPNYPFUQBAD-UHFFFAOYSA-N 238.331 1.484 0 40 BDAB CN(C)C(=O)[C@]12CC[C@@H](CC1=O)C2(C)C 101102870 BVUZNVUMCIWKRM-UFBFGSQYSA-N 209.289 1.470 0 40 BDAB CC/C=C(\C)C(=O)N[C@@H](C)Cn1cccn1 42501380 ZJIADFQPNIKDAB-RUYJGKKWSA-N 221.304 1.744 0 40 BDAB COc1ncccc1CNCc1c[nH]nc1C 37650268 XVMMXDDRSGQTJW-UHFFFAOYSA-N 232.287 1.412 0 40 BDAB CCOCC1CCN(c2nc(N)cs2)CC1 103695393 UUEYTHABXWQQTH-UHFFFAOYSA-N 241.360 1.978 0 40 BDAB COC(=O)/C=C/c1sc(SC)nc1N 1385188 MNQHYTQZAZRJRF-ONEGZZNKSA-N 230.314 1.633 0 40 BDAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C1)[C@H]2C=C3P(=O)(O)O 102922552 SXBBKMOVSMMCCS-CLIVKXMMSA-N 244.183 1.179 0 40 BDAB CCNCc1cccc(OCCOC)c1 34816152 CUXWYAYLPODLOM-UHFFFAOYSA-N 209.289 1.821 0 40 BDAB COC(=O)c1cccc(Cl)c1C(=O)O 1600891 GATIHZDZUNKUQV-UHFFFAOYSA-N 214.604 1.825 0 40 BDAB COc1cncc(N2CCC(=O)CC2)c1 114209347 DJLAMYLTRHJKAQ-UHFFFAOYSA-N 206.245 1.260 0 40 BDAB Cc1ccccc1NCCC(=O)N1CCOCC1 58306233 PWYJPEIRTOQSDP-UHFFFAOYSA-N 248.326 1.656 0 40 BDAB Cc1ccc(CNC(=O)CCn2cncn2)cc1 10817290 KHSAIEDNOWQERW-UHFFFAOYSA-N 244.298 1.293 0 40 BDAB CC[C@@H]1CN(CCn2cncn2)CCS1 76072491 OQABHZLGOPLVOF-SNVBAGLBSA-N 226.349 1.106 0 40 BDAB COCCNC(=O)C1=Cc2ccccc2OC1 12903346 XBUWGKITXXTSSU-UHFFFAOYSA-N 233.267 1.225 0 40 BDAB COC[C@@H](C)NC(=O)C1=Cc2ccccc2OC1 12983276 BWWAIZQCKYIHDX-SNVBAGLBSA-N 247.294 1.614 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2cnn(C)c2)c1 69510171 NVCCJZDFRQVMMU-LLVKDONJSA-N 233.319 1.103 0 40 BDAB c1ccc(-n2ccnc2N2CCNCC2)cc1 17200446 GUIPUTNTMUWIHI-UHFFFAOYSA-N 228.299 1.282 0 40 BDAB Cc1cc([C@@H]2CCCN2C(=O)c2cc[nH]n2)no1 49650740 FKGQEXGZBMDFOV-NSHDSACASA-N 246.270 1.683 0 40 BDAB CCCNC(=O)N[C@@H](C)c1ccccn1 13744685 KFXRKVGVEXAOCA-VIFPVBQESA-N 207.277 1.852 0 40 BDAB COc1ccc(CCNC(=O)[C@H]2CCCO2)cc1 6128197 LEEFBNCBHUBJEU-CYBMUJFWSA-N 249.310 1.533 0 40 BDAB CCN(CC)C(=O)/C=C/c1cnn(C)c1 65554701 DKLPOXLCOQPIFD-VOTSOKGWSA-N 207.277 1.302 0 40 BDAB CSc1nnnn1-c1ccc(O)cc1 7036198 VENLNRWSCKIJFP-UHFFFAOYSA-N 208.246 1.090 0 40 BDAB C[C@@H]1CCCN[C@H]1CNC(=O)OC(C)(C)C 70907146 AYNCOHNAZBUURJ-ZJUUUORDSA-N 228.336 1.899 0 40 BDAB in-vitro O=C(O)CNC(=O)N1CCCc2ccccc21 8992204 HMAMPIAZUIOBEC-UHFFFAOYSA-N 234.255 1.233 0 40 BDAB N[C@@H]1COc2c(Br)cccc2C1 16083005 VTWFNZHMJMACOM-ZETCQYMHSA-N 228.089 1.711 0 40 BDAB COCCNC(=S)Nc1cc(C)ccc1O 16972423 RLYDWNTWFWLGAO-UHFFFAOYSA-N 240.328 1.633 0 40 BDAB COc1ccccc1CNC(=O)C1CCOCC1 8392911 NLYZRMKQMIUJLQ-UHFFFAOYSA-N 249.310 1.738 0 40 BDAB OCCCCN(Cc1cccnc1)C1CC1 71921839 PWWAZFGJJUPUPD-UHFFFAOYSA-N 220.316 1.819 0 40 BDAB Cc1cc(Br)c(O)c(C(N)=O)c1 84072992 VPEXBZVIRYBHNQ-UHFFFAOYSA-N 230.061 1.562 0 40 BDAB CCn1ncc2c1CCC[C@H]2NCc1ncc[nH]1 72298413 VKYIGQQVESFFMQ-LLVKDONJSA-N 245.330 1.793 0 40 BDAB Cc1ocnc1CNC(=O)C1CC=CC1 95450910 TZHSLYSTCBVKGD-UHFFFAOYSA-N 206.245 1.565 0 40 BDAB CCOC(=O)[C@@H]1CS[C@H](c2ccccn2)N1 98072856 XJZDATDWHBOUKD-VHSXEESVSA-N 238.312 1.348 0 40 BDAB CCN(C)C(=O)NCCc1ncc(C)s1 74618207 OEGXIDMHDBKQQC-UHFFFAOYSA-N 227.333 1.655 0 40 BDAB CCNc1ncc(CNCc2ccncc2)cn1 62717564 PHJXMFDGNWTLLJ-UHFFFAOYSA-N 243.314 1.593 0 40 BDAB CS[C@@H](NC=O)C(Cl)(Cl)Cl 409418338 YICWOGBXVHJGRI-GSVOUGTGSA-N 222.524 1.792 0 40 BDAB N[C@H]1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1 63008284 MINYWIWCNPGGJV-ZETCQYMHSA-N 244.216 1.277 0 40 BDAB COc1cccc(OC)c1CNC(C)=O 60283865 KOFRPILEEFGDBE-UHFFFAOYSA-N 209.245 1.340 0 40 BDAB in-vitro CN[C@@](C)(C(=O)O)c1ccc(OC)c(F)c1 37180767 ZQQAERCRJSLIDX-LLVKDONJSA-N 227.235 1.354 0 40 BDAB CCN1CCc2nc(C)c(C(=O)OC)cc2C1 526059796 GRESTZBWNHJYLC-UHFFFAOYSA-N 234.299 1.555 0 40 BDAB C[C@@H]1CCC[C@@H](C)C1NCC(=O)N(C)C 37207489 GFKOSIOKDFJDIZ-NXEZZACHSA-N 212.337 1.489 0 40 BDAB CCCCNc1nc2c(C)nn(C)c2c(=O)n1C 32651460 BEJBMHPVPXRVBU-UHFFFAOYSA-N 249.318 1.187 0 40 BDAB O=C(O)c1cn[nH]c1Cc1cccc(F)c1 71980935 FSSYGOXCABXEJR-UHFFFAOYSA-N 220.203 1.838 0 40 BDAB CSc1nccnc1CN(CCO)C(C)C 79425383 YCOGIWLAHFXLNN-UHFFFAOYSA-N 241.360 1.401 0 40 BDAB Nc1nc(Nc2ccccc2Cl)n[nH]1 72416784 VUNSHEUVBYPYOG-UHFFFAOYSA-N 209.640 1.784 0 40 BDAB CO[C@@H]1CCCN(Cc2ccncc2)C1 172980693 WBCXWLNYFBCWHZ-GFCCVEGCSA-N 206.289 1.692 0 40 BDAB CC[C@H](O)c1cnc(N2CCOCC2)cc1C 72223551 DVULAWJQATUCFH-LBPRGKRZSA-N 236.315 1.670 0 40 BDAB CNC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 217526348 JAHOELAZMQBMSO-STQMWFEESA-N 232.327 1.658 0 40 BDAB Cc1nccn1-c1nccnc1[C@H]1CCCNC1 72348377 IUFACSBXNGWJAL-NSHDSACASA-N 243.314 1.438 0 40 BDAB N[C@@H](CC(=O)O)c1cc([N+](=O)[O-])ccc1F 44196782 DJYNPNRFYMLTHF-QMMMGPOBSA-N 228.179 1.208 0 40 BDAB COc1ncccc1[C@@H]1CCCN1C(C)=O 72211715 NKYRUAWYDPJJIH-NSHDSACASA-N 220.272 1.774 0 40 BDAB COc1ccc(N)cc1C(=O)Nc1cccnc1 40292549 RIEXTPKPELUDMG-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)[C@H]1COCCO1 40088322 HFRXMRXWGKTHMA-GHMZBOCLSA-N 229.320 1.343 0 40 BDAB CCOc1cc(C(=O)NC(C)(C)C)ncn1 225530391 TWZQKJKPVKVPTC-UHFFFAOYSA-N 223.276 1.404 0 40 BDAB CCOC(=O)c1cc(C)n(CC(=O)NC)c1C 47836117 COJJPMXCLQMNKY-UHFFFAOYSA-N 238.287 1.028 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@H]1CCC[C@@H](OC)C1 225439062 WZNAKGVANRYJSW-GARJFASQSA-N 244.335 1.014 0 40 BDAB CCOC(=O)[C@@H](N)Cc1ccc(C)cc1 61892915 PEUZUZQAZAJKST-NSHDSACASA-N 207.273 1.428 0 40 BDAB Brc1ncc2scnc2n1 82370082 UALKMFDRNTUEQG-UHFFFAOYSA-N 216.063 1.849 0 40 BDAB CC(C)(C)OC(=O)Cn1cc(CF)nn1 225808442 QGGRDKBIIXVNPP-UHFFFAOYSA-N 215.228 1.089 0 40 BDAB Cc1ccc(C[C@]2(O)CCNC[C@@H]2C)cc1 229560754 NBGOQEMKYYLYEP-GXTWGEPZSA-N 219.328 1.898 0 40 BDAB COCc1n[nH]c2c1CN(C1CCOCC1)C2 96260210 VSDZCEMVRIJILV-UHFFFAOYSA-N 237.303 1.051 0 40 BDAB OC[C@H]1C[C@@H](F)CN1Cc1ccccc1 336208699 OTOSXFWOPVAVJX-VXGBXAGGSA-N 209.264 1.591 0 40 BDAB O=C(Nc1nnc2n1CCCC2)c1ccoc1 97236410 PZCPARKYBVXEAG-UHFFFAOYSA-N 232.243 1.460 0 40 BDAB NCc1cccnc1I 98095800 YRZGJRNDYLADEU-UHFFFAOYSA-N 234.040 1.145 0 40 BDAB O[C@H](CCC1OCCCO1)c1ccco1 95728541 BFRDDOLNTCRBPT-SECBINFHSA-N 212.245 1.856 0 40 BDAB CCc1ccc([C@@H]2[C@H](N)C(=O)N2CC)cc1 96526060 YRKHJPRRLUVKIE-NWDGAFQWSA-N 218.300 1.480 0 40 BDAB CO[C@H]1CN(CC2CC2)[C@@H]2CCCO[C@H]12 96057422 MDRIZROPEHXGPW-WOPDTQHZSA-N 211.305 1.275 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@H](O)C2 252514268 BQUFJPVUVCYXBL-AXTSPUMRSA-N 227.304 1.671 0 40 BDAB CCC/C=C/C=C/[C@@H]1CC[C@H](O)[C@H](O)[C@H]1CO 253481014 UOYPTGKFAQWZSS-FVFJZKDHSA-N 240.343 1.639 0 40 BDAB biogenic,in-vitro CCC/C=C/C=C/[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1CO 253481015 UOYPTGKFAQWZSS-YSDCZJMXSA-N 240.343 1.639 0 40 BDAB biogenic,in-vitro Cc1nccc(C2CN(c3ncccn3)C2)n1 257266388 MCUOTMQUNONPKH-UHFFFAOYSA-N 227.271 1.179 0 40 BDAB O=C1OCC[C@@H]1n1cc(-c2ccccc2)nn1 84709412 IDCXIPUWCDAKED-NSHDSACASA-N 229.239 1.433 0 40 BDAB CCCC(=O)N1C[C@@H]2OC[C@H](CCOC)[C@@H]2C1 575406960 ZKSSKTVUNXUSBK-SRVKXCTJSA-N 241.331 1.296 0 40 BDAB CCC(CC)CN1CCC[C@@]2(C1)CN(C)C2=O 585099486 NIQMTLBHLWFNEI-AWEZNQCLSA-N 238.375 1.977 0 40 BDAB O[C@H]1CCCN(CCOc2ccc(F)cc2)C1 47915850 TUBMBDUWFXFNSW-LBPRGKRZSA-N 239.290 1.661 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(N)=O)C1 95883549 JAZMUABLLOLBIG-SFYZADRCSA-N 228.292 1.165 0 40 BDAB CC(C)CC(C)(C)CNC(=O)NCCO 83559496 MVJCKSKHILBADB-UHFFFAOYSA-N 216.325 1.350 0 40 BDAB CCC(C)(C)C(=O)N[C@H](C)CS(=O)(=O)CC 84718814 PWEDFGYCQYJHQF-SECBINFHSA-N 249.376 1.362 0 40 BDAB COC(=O)c1nc(Cl)c2c(n1)CCC2 85446739 IQANMKDYMZCHOG-UHFFFAOYSA-N 212.636 1.405 0 40 BDAB O=C1CN(c2ccc(C(F)(F)F)nc2)CCN1 891471154 JCQPHSDRSWMTRS-UHFFFAOYSA-N 245.204 1.037 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CNC[C@H](F)C1 616569509 UPBZJZJIXWPUNM-RKDXNWHRSA-N 232.299 1.553 0 40 BDAB O=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1 3160614 CPVBTHMWQGHRIR-FPYGCLRLSA-N 237.236 1.422 0 40 BDAB Cn1c(OC2COC2)nc2ccccc21 585651703 PFSITOMMHSCNHE-UHFFFAOYSA-N 204.229 1.351 0 40 BDAB CC(C)COC[C@H](O)CN1CCCCC1 5380635 WYGFPFCWKUDPQY-GFCCVEGCSA-N 215.337 1.506 0 40 BDAB NC(=O)[C@@H]1CCCN1C(=S)Nc1ccccc1 16312694 CEBFPKRIWWLRAG-JTQLQIEISA-N 249.339 1.333 0 40 BDAB C[C@H]1CCC[C@H](C(=O)N2CCCCCC2)N1 19425431 PTALNMZSELWVIG-NWDGAFQWSA-N 224.348 1.920 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@@]21CO 642879992 ITRGGDHJGGBFKV-BXKDBHETSA-N 227.304 1.768 0 40 BDAB COc1ccccc1NC(=S)NC[C@H](C)O 3341500 GZAPQEHMHMYAEP-QMMMGPOBSA-N 240.328 1.362 0 40 BDAB CCNC(=O)Nc1ccc(NC(C)=O)cc1 19074537 XRXLIWSFAZXKQM-UHFFFAOYSA-N 221.260 1.786 0 40 BDAB CCCc1cc(C(=O)Nc2cnn(C)c2)[nH]n1 25308711 OZCOQWZILDHDDH-UHFFFAOYSA-N 233.275 1.348 0 40 BDAB CN(Cc1cccc(O)n1)C(=O)C1CSC1 887163787 KSHWOBKQIFGJNU-UHFFFAOYSA-N 238.312 1.109 0 40 BDAB COc1ccc(C2(C(N)=O)CCOCC2)cc1 1025942 SRQIZITYMCOZIR-UHFFFAOYSA-N 235.283 1.229 0 40 BDAB biogenic Fc1ccc(OCC2OCCO2)c(F)c1 41228738 OQPRAYXKTMGFSY-UHFFFAOYSA-N 216.183 1.717 0 40 BDAB Cc1ccccc1B(O)OC(C)(C)C(C)(C)O 200333356 WNZKRQIZCDVCSJ-UHFFFAOYSA-N 236.120 1.249 0 40 BDAB COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1O 100040765 LNTDJAQQPGLCGB-CHWSQXEVSA-N 249.310 1.042 0 40 BDAB Nc1ccc(C(=O)N2CCSCC2)cc1 20256792 GJDBUOPLZVNRRN-UHFFFAOYSA-N 222.313 1.458 0 40 BDAB in-vitro Cc1ccc(-n2cnnc2)c(C(=O)O)c1 51332603 SZFGGSXPEHCDMQ-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro CCSc1nc(NC(C)=O)nn1C(C)=O 51514 WEQDIZYNBIXIIA-UHFFFAOYSA-N 228.277 1.009 0 40 BDAB C[C@H](N)c1nnc(-c2ccccc2F)o1 11586097 CYQCMOQTMJNKEO-LURJTMIESA-N 207.208 1.895 0 40 BDAB CC(=O)NC(=O)[C@H](C(C)=O)c1ccccc1 262703 JVNXBQANPCDBGN-LLVKDONJSA-N 219.240 1.022 0 40 BDAB Nc1cc(N2CCCS2(=O)=O)ccc1Cl 11847687 OTNHGXJKIQCVEM-UHFFFAOYSA-N 246.719 1.462 0 40 BDAB Cc1cc(=O)c2cccc(CC(=O)O)c2o1 1585036 CJPZVNVWVHMBRW-UHFFFAOYSA-N 218.208 1.729 0 40 BDAB O=C(O)C1(C(=O)O)C[C@H]2CC=CC[C@@H]2C1 1705746 HBIGXAYPFWAMMO-HTQZYQBOSA-N 210.229 1.518 0 40 BDAB N[C@H](CC(=O)O)c1ccc(O)c(Cl)c1 2586148 ZIFPJQPZAJKVRH-SSDOTTSWSA-N 215.636 1.520 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1cccnc1 32647271 GAJPDZLOFVTUTN-GXSJLCMTSA-N 247.298 1.182 0 40 BDAB CCS(=O)(=O)Nc1ccc(Cl)cn1 4169818 GYUDXHYURHFPHV-UHFFFAOYSA-N 220.681 1.497 0 40 BDAB NC(=O)c1cc(Cl)nc(-c2ccccc2)n1 52537270 HXLCHTNPXHONIT-UHFFFAOYSA-N 233.658 1.896 0 40 BDAB C[C@@H](NC(=O)NCc1ccoc1)[C@H]1CCCO1 46972434 RPPKVAULGNJAIB-MWLCHTKSSA-N 238.287 1.646 0 40 BDAB CN(C)c1cccc(NC(=O)/C=C\C(=O)O)c1 33312458 XVMCOWDJFDRNAV-SREVYHEPSA-N 234.255 1.332 0 40 BDAB COC[C@H](C)NCCCOC[C@@H]1CCCO1 53172624 WUPGOMGSIRFYKF-RYUDHWBXSA-N 231.336 1.197 0 40 BDAB CCc1nnc(CN2CCC[C@@H](C)C2)o1 54114949 JPTVCJDAJBUHQE-SECBINFHSA-N 209.293 1.864 0 40 BDAB COc1cccc2c3c(cnc12)C(=O)OCCO3 53994765 OHVDCQNKYFVPFY-UHFFFAOYSA-N 245.234 1.793 0 40 BDAB biogenic CCCn1ccc(C(=O)N2CCCC2)n1 27971650 WCZRPBNDIWHYLS-UHFFFAOYSA-N 207.277 1.529 0 40 BDAB NC[C@@H](c1ccccc1F)n1cccn1 43046037 UIHUIKGKBNVGFR-NSHDSACASA-N 205.236 1.570 0 40 BDAB COc1ncccc1NC(=O)C1CCOCC1 61938276 UIWQQXLDKLPDJW-UHFFFAOYSA-N 236.271 1.455 0 40 BDAB OCCNCc1cnn(Cc2ccccc2)c1 35113591 VJZNCQNWTWGVHD-UHFFFAOYSA-N 231.299 1.013 0 40 BDAB in-vitro CC(C)CC[C@](C)(O)CNC(=O)[C@H]1C[C@@H]1C 110639656 DOAIKYQHTRXZPZ-GVXVVHGQSA-N 227.348 1.946 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)C2CCC2)C1 35153191 LTNYBIBPUODHGY-NSHDSACASA-N 239.315 1.588 0 40 BDAB CCn1nc(C)c(CN2CCCNCC2)c1C 307963253 FGGLIBMRJOSCJC-UHFFFAOYSA-N 236.363 1.315 0 40 BDAB C[C@H]1CN(CC(=O)c2ccc[nH]2)C[C@@H](C)O1 28664548 BQFVNJIRCLGVLM-AOOOYVTPSA-N 222.288 1.307 0 40 BDAB NC(=O)NC(=O)CSCc1ccccc1 3529186 QJDWBTKQDYHCRG-UHFFFAOYSA-N 224.285 1.115 0 40 BDAB CC(C)(C)CC(=O)N[C@@H]1CCSC1=O 4141204 UZEGPDUTVTYRBV-SSDOTTSWSA-N 215.318 1.571 0 40 BDAB NC[C@@]1(CC(=O)O)CCCc2ccccc21 13649810 OSLWUOYANJTJQX-ZDUSSCGKSA-N 219.284 1.694 0 40 BDAB CCc1cc(N2CCSC2)n2ncnc2n1 69529005 UFSZOZCOBQCOHO-UHFFFAOYSA-N 235.316 1.197 0 40 BDAB C[C@@H]1CCCCN1CC(=O)NC1CCCC1 14193902 HQWGGXJUONXMLN-LLVKDONJSA-N 224.348 1.920 0 40 BDAB CN(C)CCOc1ccc(Cl)cc1N 14629320 OQTYBJCISJYPPM-UHFFFAOYSA-N 214.696 1.863 0 40 BDAB in-vitro C[C@H]1CCCN(c2ncnc3[nH]ncc23)C1 14903797 UYVSEHAQGZYDGM-QMMMGPOBSA-N 217.276 1.589 0 40 BDAB CC[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)C1CCC1 66646076 BVKHLXRVODHKMQ-ZJUUUORDSA-N 240.347 1.548 0 40 BDAB CCCOC(=O)c1cc(OC)c(OC)cc1N 20155428 IOQSBMJIRVTZIQ-UHFFFAOYSA-N 239.271 1.853 0 40 BDAB COC(=O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 71289217 ZZGMDDXYOHHJMT-DTWKUNHWSA-N 243.303 1.853 0 40 BDAB C[C@H](O)CN1CCC[C@H](C(F)(F)F)C1 83890152 NMJVNJAIEIAYDF-YUMQZZPRSA-N 211.227 1.642 0 40 BDAB CN(C)C(=O)CCOC(=O)C1=CCCCCC1 97164102 ZIMSUIDFANCQMC-UHFFFAOYSA-N 239.315 1.898 0 40 BDAB Cc1cc(C(=O)Nc2nncn2C)ccc1F 97379636 XLJYIYWDWHKNAL-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB Cc1occc1C(=O)NC1(C(=O)O)CCC1 88048694 HSEVMNOWHKEMIC-UHFFFAOYSA-N 223.228 1.325 0 40 BDAB CN(C)C[C@@H]1c2ccccc2CCN1C 22029649 FTDUASQTTRDXDB-CYBMUJFWSA-N 204.317 1.777 0 40 BDAB CCc1n[nH]c([S@](=O)Cc2ccccc2C)n1 86331150 BKASLKWEZAFLQT-KRWDZBQOSA-N 249.339 1.983 0 40 BDAB OC1(c2ccccc2Cl)CCNCC1 33605988 AYSRDSVZHJXCLD-UHFFFAOYSA-N 211.692 1.911 0 40 BDAB C[C@@H](C(=O)O)n1ccc(C(=O)OC(C)(C)C)n1 408716992 ULGMDLZCHNZGLL-ZETCQYMHSA-N 240.259 1.484 0 40 BDAB COC(=O)c1cnnn1Cc1ccccc1 72187045 UHLQIPLHCYBYQN-UHFFFAOYSA-N 217.228 1.113 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2NC(N)=O 3846355 OOPLNNMLLHEVPE-MVKOHCKWSA-N 210.277 1.049 0 40 BDAB biogenic CC(C)C(=O)Nc1cnc(N(C)C)nc1 125032488 FZWFTWZJPORUHP-UHFFFAOYSA-N 208.265 1.137 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](O)C2)c(C)c1 32720052 NESOSALCWNRQQQ-GFCCVEGCSA-N 233.311 1.900 0 40 BDAB CCOC(=O)c1cc(N)n(-c2ccccc2C)n1 71978714 XZQSJSBKIIJHMV-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB c1cnc(N2CCC[C@H]2c2cnccn2)nc1 72381824 LNZXMEMFBSGWBY-NSHDSACASA-N 227.271 1.608 0 40 BDAB Cc1cc2cc3c(cc2n2c(=O)[nH]nc12)OCO3 72346990 CDTXCYXMTZPRHY-UHFFFAOYSA-N 243.222 1.213 0 40 BDAB COc1ccc2[nH]c(-c3nnc(O)o3)cc2c1 34416663 FZSOFYFSZJXGFA-UHFFFAOYSA-N 231.211 1.932 0 40 BDAB CCN(C)C(=O)N[C@H](C)c1ccncc1OC 187493964 YMABKVKNGBEGTM-SECBINFHSA-N 237.303 1.813 0 40 BDAB CCOc1ccc([C@@H]2CN(C)C[C@@H]2C(=O)O)cc1 217666372 KQFLJZLLAXDXMY-STQMWFEESA-N 249.310 1.815 0 40 BDAB CC(C)N1CCC[C@@H](c2cc(CCO)[nH]n2)C1 72381384 UKCXFCRMNMARLP-LLVKDONJSA-N 237.347 1.532 0 40 BDAB O=C(c1c[nH]nc1[C@H]1CCCCN1)N1CCCC1 72352900 OCOSOJFKQLFZTG-LLVKDONJSA-N 248.330 1.460 0 40 BDAB O=C(NC[C@@H](O)c1ccoc1)C1CCC1 75171539 FZTCXVCHOFONPG-SNVBAGLBSA-N 209.245 1.229 0 40 BDAB O=C(O)c1cccn2c(C3CCC3)nnc12 83991530 IIXQMYBHRURJJS-UHFFFAOYSA-N 217.228 1.695 0 40 BDAB CC(C)NC(=S)Nc1ncccc1O 223874481 AZCWZQNJMISQSG-UHFFFAOYSA-N 211.290 1.482 0 40 BDAB CSc1ccc(CNC(=O)[C@H](C)O)cc1 191052494 FIILTLQTSKHMJY-QMMMGPOBSA-N 225.313 1.406 0 40 BDAB NC(=O)c1cn(-c2cccc(Cl)c2)cn1 95094105 YACGYTXMXQJLJV-UHFFFAOYSA-N 221.647 1.625 0 40 BDAB CCOC(=O)CCCn1ncnc1Cl 238850617 CAGNSSIYTVRVBO-UHFFFAOYSA-N 217.656 1.275 0 40 BDAB Cc1[nH]ccc1C(=O)N1CCC[C@@H]1C[C@H](C)O 95434722 ITDOXDCYDVYHTH-GXSJLCMTSA-N 236.315 1.699 0 40 BDAB CCOCc1nc(CC2CCNCC2)no1 96511483 WTHSCGBWJCOYFL-UHFFFAOYSA-N 225.292 1.148 0 40 BDAB OCCn1cc(NCc2cccc(F)c2)cn1 238199515 VOELQMPWHXAVAB-UHFFFAOYSA-N 235.262 1.627 0 40 BDAB CN1CCC2(CC1)NC(=O)C[C@H]2c1ccccc1 96261179 PPAFTCIZBGQJOF-ZDUSSCGKSA-N 244.338 1.755 0 40 BDAB CC(C)(C[C@@H]1C=C[C@@H](CO)C1)OC(N)=O 95932054 QQWBYUOIYGJDCY-RKDXNWHRSA-N 213.277 1.435 0 40 BDAB COC(=O)c1cc(F)c2c(c1)CC[C@@H]2N 238383594 WRIPLDISBGJDLL-VIFPVBQESA-N 209.220 1.558 0 40 BDAB O=C(c1ncncc1Br)C1CC1 242648513 QXTFIYOQVSBHRT-UHFFFAOYSA-N 227.061 1.832 0 40 BDAB CO[C@H]1CN(C2CCCC2)Cc2ccnn2C1 247834581 IOPGONIETHSFCO-ZDUSSCGKSA-N 235.331 1.656 0 40 BDAB CN1C(=O)C[C@H]2C(=O)c3ccccc3[C@H]21 521396067 QLLKMWNIZNIXDD-MWLCHTKSSA-N 201.225 1.402 0 40 BDAB CN1CCC(N2CCC[C@@H]2c2cnccn2)CC1 257317690 VKUNSVPFKSWEQH-CQSZACIVSA-N 246.358 1.708 0 40 BDAB COC(=O)Cc1nc(Cl)nc2ccccc12 260410460 CEOYDUXSJNXBND-UHFFFAOYSA-N 236.658 1.999 0 40 BDAB COc1cccc2cc(C(N)=O)c(=N)oc12 191859 HHMZURGWXAWJGC-UHFFFAOYSA-N 218.212 1.020 0 40 BDAB CCC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)C1 20205610 QRKVSHZNNWDWGT-NXEZZACHSA-N 227.304 1.746 0 40 BDAB CN1CCC[C@@H]1c1cncc(-c2nccn2C)n1 585178857 SLMPYXHXCIFSFW-GFCCVEGCSA-N 243.314 1.644 0 40 BDAB Cn1ccnc1-c1nccnc1C[C@@H]1CCNC1 585178894 HLZKMUAPZWHUAR-JTQLQIEISA-N 243.314 1.029 0 40 BDAB CCCNC(=O)[C@@H](C)N1C[C@@H](C)C[C@@H](C)C1 52635502 FEFAUEDXNZKKOQ-GRYCIOLGSA-N 226.364 1.879 0 40 BDAB CC1(C)CO[C@H](CC(=O)N[C@@H]2CCOC2)C1 889678762 FDHKADOICVICKI-NXEZZACHSA-N 227.304 1.097 0 40 BDAB Cn1ccc(NC(=O)CCC(F)(F)F)n1 79368037 HDAFKPLFQVCMSU-UHFFFAOYSA-N 221.182 1.701 0 40 BDAB CCC(=O)Nc1nc(COC)ns1 96502300 YSRRGPSLAMLGFP-UHFFFAOYSA-N 201.251 1.033 0 40 BDAB CCc1ncnc(NCCc2cncn2C)c1F 97373515 JDPAGTBREXSVTA-UHFFFAOYSA-N 249.293 1.566 0 40 BDAB C[C@H](NC(=O)c1ccc(=O)[nH]c1)c1ccco1 32739452 SWRCCBOHUVPVAX-QMMMGPOBSA-N 232.239 1.459 0 40 BDAB CCN(CC)c1ccc([P@@H](=O)O)cc1 5840609 JEECYBXESWHQII-UHFFFAOYSA-N 213.217 1.625 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c(O)c1 12914147 VZDMHRBKEKXCBE-QWRGUYRKSA-N 249.310 1.950 0 40 BDAB CN(C)CCOc1cncc(Br)c1 13819609 SROIVRQGULXMOZ-UHFFFAOYSA-N 245.120 1.785 0 40 BDAB c1ccc(C2NNC(c3ccccc3)NN2)cc1 19167426 CLCRAEHFAASADG-UHFFFAOYSA-N 240.310 1.586 0 40 BDAB CC[C@@H](C)NC(=O)c1cnc(C)nc1C 19936903 ZCBAICQHTYGHMA-SSDOTTSWSA-N 207.277 1.622 0 40 BDAB COc1ccc(/C=C/C=C(C(=O)O)C(=O)O)cc1 1678801 LQKGSVXKSCNERF-NSCUHMNNSA-N 248.234 1.804 0 40 BDAB Cc1nc(N2CCCC2)nc2c1CCC2 1394113 RPPRFIOFWWSDHZ-UHFFFAOYSA-N 203.289 1.874 0 40 BDAB in-vitro OCCc1ccc(OCCn2ccnc2)cc1 38868368 LQQIZTXSZOYPPS-UHFFFAOYSA-N 232.283 1.497 0 40 BDAB CC(=O)Oc1cccc(C(=O)N(C)C)c1 75607758 QNTHJLNAAQNBEG-UHFFFAOYSA-N 207.229 1.314 0 40 BDAB CCc1noc(CN2CCSCC2)n1 40540661 NTVBQXBRIYKTSP-UHFFFAOYSA-N 213.306 1.181 0 40 BDAB C[C@H](CC(=O)O)CC(=O)N1C[C@@H](C)C[C@@H](C)C1 100978585 RBXBZCVQGXQQDT-GARJFASQSA-N 241.331 1.992 0 40 BDAB O=C(O)COc1ccc(CO)cc1Cl 479310 KKPIOUXDVXBPEW-UHFFFAOYSA-N 216.620 1.296 0 40 BDAB CC(=O)N(C)CCCCCCN(C)C(C)=O 1612245 SGHJEJIGUKIFTN-UHFFFAOYSA-N 228.336 1.503 0 40 BDAB Cc1cc(-c2nnc(-c3ccccn3)o2)n(C)n1 2806498 GASIDRKNZZLXCJ-UHFFFAOYSA-N 241.254 1.841 0 40 BDAB Nc1cc(-c2ccc3c(c2)OCCO3)no1 3704522 MOTYMTHJKSGESC-UHFFFAOYSA-N 218.212 1.695 0 40 BDAB Cc1csc(CNC(=O)[C@H]2C[C@H]2C)n1 21482346 DYKPYULYVQEXSI-SVRRBLITSA-N 210.302 1.724 0 40 BDAB COc1cc(C(N)=O)ccc1OCC(C)C 2655191 BJRRNGKLFCWIDO-UHFFFAOYSA-N 223.272 1.829 0 40 BDAB O=C1[C@@H]2C[C@@H]1CN(Cc1ccccc1)C2 100127717 DXLWDHDUFRJNJZ-VXGBXAGGSA-N 201.269 1.707 0 40 BDAB O=C(Nc1ccccc1F)c1csnn1 21785743 NGXBVSZFROKQIU-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB Nc1cccc(C(=O)Nc2ccncc2)c1 21959624 WSNQYOOHVQMUSP-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro CCn1ccc(CNc2cnn(C)c2C)n1 20350832 WKMPSFOKWZXIED-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB C[C@@H](NC(=O)/C=C/C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2 106263402 WQGNQWAISCVIII-HGWXFACWSA-N 237.299 1.568 0 40 BDAB CNC(=O)[C@@]12C[C@@H]3CC[C@]1(C)[C@@]3(C)CO2 100920638 CZOXSUWRTCARQD-IXLVHKGHSA-N 209.289 1.328 0 40 BDAB Cn1cc(CNc2cccc(CO)c2)cn1 35045950 BTOZDWRJWYGRMS-UHFFFAOYSA-N 217.272 1.525 0 40 BDAB CC(C)Nc1ccccc1S(C)(=O)=O 35186284 QPOHPSYDNRFUAA-UHFFFAOYSA-N 213.302 1.910 0 40 BDAB in-vitro NC(=O)[C@@H](NCc1ccco1)c1ccccc1 26157125 VUCDIBLPEAKXQY-LBPRGKRZSA-N 230.267 1.596 0 40 BDAB COC[C@H](C)NC(=O)/C=C/c1ccccc1OC 28493832 ANQINYZMSJJHML-FBOQAHMBSA-N 249.310 1.860 0 40 BDAB COC(=O)CCn1ccc(=O)c2cc(C)ccc21 62718850 TZHHFRHMEPFPOU-UHFFFAOYSA-N 245.278 1.873 0 40 BDAB O=c1[nH]cncc1Oc1ccc(F)cc1 25983641 SAKSFDMDTDIDDB-UHFFFAOYSA-N 206.176 1.701 0 40 BDAB Cc1cc(NCc2ccccc2)nc(N)n1 27732994 IZSMCEZWXPRSOM-UHFFFAOYSA-N 214.272 1.979 0 40 BDAB COc1ccc([C@H](C)NS(C)(=O)=O)cc1F 48332138 YNCVSVYDAGKXBX-ZETCQYMHSA-N 247.291 1.445 0 40 BDAB CCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 12849329 RQERZTNYKMXXQX-JTQLQIEISA-N 244.298 1.855 0 40 BDAB COc1ccccc1NC1CCNCC1 38040490 PIINGWHBWFHBAP-UHFFFAOYSA-N 206.289 1.859 0 40 BDAB in-vitro COCCCNC(=O)CN1CCCCCCC1 48617121 MXUBEQASOYWBLN-UHFFFAOYSA-N 242.363 1.405 0 40 BDAB O=C(NCCc1ccccn1)NC1CC1 48727538 ZUCUVHDOJCQKCS-UHFFFAOYSA-N 205.261 1.086 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@H](C)c1ccccc1C 13006688 IPGUBFFQDNHKAH-GHMZBOCLSA-N 248.326 1.697 0 40 BDAB COC(CNC(=O)/C=C/c1ccccc1)OC 4666467 JAOBDOMVISQEAB-CMDGGOBGSA-N 235.283 1.435 0 40 BDAB Cc1ccc(C)c(N[C@@H](C)C(=O)NC(N)=O)c1 7041990 XDXAVFQXWQDGCN-VIFPVBQESA-N 235.287 1.299 0 40 BDAB CCc1ccccc1N[C@@H](C)C(=O)NC(N)=O 7057603 AHZOOBBSBCMORW-QMMMGPOBSA-N 235.287 1.244 0 40 BDAB C[C@@H](O)C(=O)Nc1ccc(N2CCCCC2)cc1 15520233 YIIUEDIKXODFFF-LLVKDONJSA-N 248.326 1.996 0 40 BDAB O=C(NCC[C@@H]1CCCCN1)c1ccccc1 19505859 MANQMTCNSJFKMR-ZDUSSCGKSA-N 232.327 1.949 0 40 BDAB CSc1nnc(SCC(=N)N)s1 82164201 PVVQHWAOQPBQLA-UHFFFAOYSA-N 220.348 1.288 0 40 BDAB CCCN1C(=O)N/C(=C/c2cccn2CC)C1=O 409237863 XOOMEAPJJGWQBU-PKNBQFBNSA-N 247.298 1.811 0 40 BDAB COCCNC(=O)Nc1ccc(C)cn1 96502466 ABVFGBYNNSDYCW-UHFFFAOYSA-N 209.249 1.158 0 40 BDAB CCO[C@@H]1CCCN(CC(=O)NCC(C)C)C1 71915715 HBIIPBOKDAKETD-GFCCVEGCSA-N 242.363 1.260 0 40 BDAB CC(C)(C)[C@@H](CCO)NC(=O)c1ccoc1 97046205 WDHUXRRRDNTBJQ-SNVBAGLBSA-N 225.288 1.807 0 40 BDAB CCN(CC)[C@H](C(N)=O)c1ccccc1 95202012 GCJFHFOHKMTRKU-NSHDSACASA-N 206.289 1.555 0 40 BDAB in-vitro CCCc1ccc(C(=O)N[C@H](C)C(N)=O)cc1 95954967 RJGVJXXJKTWBRG-SECBINFHSA-N 234.299 1.243 0 40 BDAB O=C(Nc1cnc(C2CC2)nc1)C1CC1 89764569 FVLFRQSVRGHRAP-UHFFFAOYSA-N 203.245 1.703 0 40 BDAB COc1ccc(OC)c(CC(=O)NC2CC2)c1 20447743 DDIILNNFVXMHQS-UHFFFAOYSA-N 235.283 1.525 0 40 BDAB C=Cc1c(N)c(C(N)=O)c2ccccn12 32604918 CJESKXOOQHDPNO-UHFFFAOYSA-N 201.229 1.263 0 40 BDAB O=C1CC[C@H]2[C@H](O)c3ccsc3CN12 34548312 XDFGKFSIVKZXKJ-OIBJUYFYSA-N 209.270 1.286 0 40 BDAB CC(C)c1nnc(Cn2cncn2)s1 530159239 FVQAEXGAZOKUHX-UHFFFAOYSA-N 209.278 1.301 0 40 BDAB CC(C)(N)[C@@H]1CN(Cc2ccccc2)CCO1 1535910833 LTLWJUYRLLQHJS-ZDUSSCGKSA-N 234.343 1.625 0 40 BDAB O=C1C=CC(=O)N1c1cnn(-c2ccccc2)c1 72209833 VFLVYMLTVKWYIT-UHFFFAOYSA-N 239.234 1.302 0 40 BDAB Nc1nccc([C@H]2CCCN2c2ncccn2)n1 72357224 BTVBSVPDXRZBGB-SNVBAGLBSA-N 242.286 1.190 0 40 BDAB CCNC(=O)c1cccc(N2CCCC2=O)c1 71802145 PYUJBZQAYWBWNR-UHFFFAOYSA-N 232.283 1.563 0 40 BDAB CCS(=O)(=O)[C@@H](C(=O)O)C1CCCC1 217770239 JVJGFVCFFLYFGQ-MRVPVSSYSA-N 220.290 1.065 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc2snnc2c1 33689523 URQMRHNKYGRAPX-UHFFFAOYSA-N 246.255 1.062 0 40 BDAB C[C@@H](CCCO)N[C@H]1CCN(C2CCCC2)C1 195553544 WGXKPNQSLKGFQW-STQMWFEESA-N 240.391 1.754 0 40 BDAB NC(=S)Nc1ccc(N)cc1Cl 226238119 CRINEXFNWVUEAJ-UHFFFAOYSA-N 201.682 1.578 0 40 BDAB NCc1cccc(-n2c(=O)[nH]c3cccnc32)c1 75946876 QNEYOSTVWUOKTE-UHFFFAOYSA-N 240.266 1.173 0 40 BDAB CCc1nnsc1C(=O)Nc1cnns1 191284630 FJULGYFVZVNHHK-UHFFFAOYSA-N 241.301 1.204 0 40 BDAB CCOC(=O)C(F)(F)[C@H](N)c1ccncc1 199566760 JTGOCCRNARPXKZ-MRVPVSSYSA-N 230.214 1.280 0 40 BDAB Cc1ccc([C@H](C)NC(=O)c2cc(N)n[nH]2)cc1 80635964 PBASJRNKRODPRE-VIFPVBQESA-N 244.298 1.791 0 40 BDAB CCn1c(C)cc(C(=O)N2CCCO2)c1C 97096162 KKGRZFRDQIHLQA-UHFFFAOYSA-N 222.288 1.902 0 40 BDAB C[C@@H](O)CS(=O)(=O)C1CCC(C)(C)CC1 334747926 IMOOKHOIKLDFAN-SECBINFHSA-N 234.361 1.751 0 40 BDAB COc1cccc(CC2(N)CCNCC2)c1 90554806 DKLSEOGFHYRJBA-UHFFFAOYSA-N 220.316 1.319 0 40 BDAB CC(=O)N[C@@H]1CCCN(c2cccc(F)n2)C1 96453579 XOZGKWJJQYMJSC-SNVBAGLBSA-N 237.278 1.326 0 40 BDAB CC[C@@H]([C@@H](O)C(C)(C)C)S(=O)(=O)CC 96519598 DNPMKSYTFAZMAX-DTWKUNHWSA-N 222.350 1.607 0 40 BDAB CCC[C@@H](C)N1CCN2CCOC[C@@H]2C1 330031800 DMIRQNCZLNRQOI-NEPJUHHUSA-N 212.337 1.191 0 40 BDAB C[C@@H]1CC(NC(=O)N2CCCCO2)C[C@@H](C)O1 334417991 YIUGYYBDRBKBNA-NXEZZACHSA-N 242.319 1.679 0 40 BDAB CCOC(=O)[C@H]1CNC[C@@H]1c1ccc(O)cc1 259603705 FLAIGAZHHHCSDP-NEPJUHHUSA-N 235.283 1.258 0 40 BDAB COC(=O)Cc1ccc(C2(C(=O)O)CCC2)cc1 521825359 RDLQUTJGZDYCFC-UHFFFAOYSA-N 248.278 1.908 0 40 BDAB O=C(Nc1ccccn1)c1cnn2cccnc12 44225493 NQOJHZRFYKAQRU-UHFFFAOYSA-N 239.238 1.377 0 40 BDAB CON(C)C(=O)c1ccc2nccnc2c1 70153451 GEHSHYYNLMLVME-UHFFFAOYSA-N 217.228 1.263 0 40 BDAB in-vitro CCC[C@H](CN)NC(=O)OC(C)(C)C 70626874 LKZBYZJNGSHFDB-MRVPVSSYSA-N 202.298 1.639 0 40 BDAB in-vitro Cn1cc([C@H]2CCCN2C(=O)c2ccc[nH]2)cn1 71796910 QLRFYBFFQXDPFI-GFCCVEGCSA-N 244.298 1.726 0 40 BDAB Cc1ccc(F)cc1C(=O)N1CCN[C@H](C)C1 88059197 MQJVTDWIUHKUQB-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB c1ccc(CN2CCN[C@]3(CCOC3)C2)cc1 409430125 FKKSNGWACOIXES-CQSZACIVSA-N 232.327 1.251 0 40 BDAB CC1CCN(C(=O)[C@H](N)c2ccccc2)CC1 95864178 UAODYYGGWKKBBG-CYBMUJFWSA-N 232.327 1.945 0 40 BDAB in-vitro CC(C)Nc1ccc(C(=O)N2CCC2)cn1 84382738 PTGQLOQTGSJQIL-UHFFFAOYSA-N 219.288 1.748 0 40 BDAB CS(=O)(=O)N1CCCC2(CCCCC2)C1 95957607 AXGHKFDVWTUQGB-UHFFFAOYSA-N 231.361 1.992 0 40 BDAB COc1ccc(N2CCC(O)CC2)nc1 226949604 ZJIZJAZPYZUDGZ-UHFFFAOYSA-N 208.261 1.051 0 40 BDAB CC[C@@H](C)NC(=O)c1cn(CC)nc1N 1548919403 QLEUHXAALHJINR-SSDOTTSWSA-N 210.281 1.014 0 40 BDAB Cn1c(Cl)cc(Br)cc1=O 226008349 MXSNWDSLQFPZRL-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB C[C@@H](NC1CSC1)C(=O)OC(C)(C)C 308652702 LVOHGAHXLLWPIA-SSDOTTSWSA-N 217.334 1.422 0 40 BDAB Cc1nsc(O[C@H]2CCC[C@@H]2N(C)C)n1 585652464 NJZDWQVDKHQLFH-IUCAKERBSA-N 227.333 1.708 0 40 BDAB CC(=O)N1CC[C@@H](Cc2cncc(Cl)n2)C1 205697902 XJVCNUSQWXEIDD-VIFPVBQESA-N 239.706 1.541 0 40 BDAB COC(=O)/C=C/CCO[C@@H]1CCCCO1 1559130 AIQMFMPCIXBZSF-GSQGTZRGSA-N 214.261 1.649 0 40 BDAB C[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)O 19576505 DTXNYXBSRUBHFE-ZDMBXUJBSA-N 245.234 1.158 0 40 BDAB Cc1n[nH]c(SCc2ccc(C(=O)O)o2)n1 20395207 FCRWXXDTRXGOBK-UHFFFAOYSA-N 239.256 1.697 0 40 BDAB C[C@@H](Sc1ncccc1Cl)C(N)=O 11033779 JPEGAWLZAPZPGE-RXMQYKEDSA-N 216.693 1.701 0 40 BDAB CCCC(=O)c1c(NCCO)cc(C)oc1=O 100182792 YWADNMINTJXLEI-UHFFFAOYSA-N 239.271 1.335 0 40 BDAB Cn1ccc2c(N3CCC(F)(F)C3)ncnc21 2298177384 XIEOOBYQBBQQLF-UHFFFAOYSA-N 238.241 1.814 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 12909835 BHQSWUTWEQEFHL-LLVKDONJSA-N 247.294 1.829 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccncc1 40480798 QYHYHIKZCKMOBE-LBPRGKRZSA-N 233.315 1.296 0 40 BDAB O=C(O)CNC(=O)Nc1ccccc1F 257948 LHVDEGPYBRTXIO-UHFFFAOYSA-N 212.180 1.032 0 40 BDAB in-vitro CCc1c(C(=O)O)nnn1-c1ccc(F)c(C)c1 45891970 NIXMPPOHSCUQIU-UHFFFAOYSA-N 249.245 1.975 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@](C)(C(=O)O)C1CC1 36947043 JEXGOOAPTSDTCD-LLVKDONJSA-N 229.276 1.764 0 40 BDAB in-vitro CC(=O)O[C@@H](c1ccccc1)[C@H]1CCOC1=O 1742513 ISTAMBZGSCJOLX-NEPJUHHUSA-N 234.251 1.854 0 40 BDAB Fc1cccc2[nH]c3nc(S)nnc3c12 340214 VTOMSBFSYYHZPM-UHFFFAOYSA-N 220.232 1.934 0 40 BDAB c1cnc(N2CCC3(CCNCC3)CC2)nc1 3956014 APPLLDWQZMYSRO-UHFFFAOYSA-N 232.331 1.447 0 40 BDAB CN(C)CCNc1ccc(Cl)nn1 4897763 MTUCJBQJHWFEIE-UHFFFAOYSA-N 200.673 1.104 0 40 BDAB CCOC(=O)CCn1cnc2ccccc2c1=O 487094 BSYGJLWVXQKGFU-UHFFFAOYSA-N 246.266 1.350 0 40 BDAB Cc1ccc(Nc2ccc3nnnn3n2)cc1 8724763 JTWFNJKFMQSKNJ-UHFFFAOYSA-N 226.243 1.571 0 40 BDAB NCCn1ncc2cc(Br)ccc21 75883827 HLWVAFIWGITFAJ-UHFFFAOYSA-N 240.104 1.758 0 40 BDAB C[C@@H]1CC(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C31OCCO1 101045484 HQYHVPJKYHTCFR-RNFDAIKLSA-N 220.268 1.387 0 40 BDAB CC1(C)Cc2c([nH]c3ncnc(N)c23)CO1 509451 UGCGATFSGFEXIX-UHFFFAOYSA-N 218.260 1.391 0 40 BDAB O=C(Nc1ccccc1O)c1ccc(=O)[nH]c1 22024241 XXOMGFBLPNKFDA-UHFFFAOYSA-N 230.223 1.333 0 40 BDAB CC(C)(C)[C@@H]1CCc2n[nH]c(=O)cc2C1 54930810 GPLPYOXFZAYSLK-SECBINFHSA-N 206.289 1.921 0 40 BDAB C[C@H](CN)[C@@H]1C(=O)N(C)c2ccccc21 100269669 IPQHZOJSZRPBRA-KCJUWKMLSA-N 204.273 1.341 0 40 BDAB C[C@H](NC(=O)[C@H]1CCCO1)c1ccccn1 12539659 YDOXJWIENLAHLQ-GXSJLCMTSA-N 220.272 1.438 0 40 BDAB OC12CC3C[C@H](C1)C1(NCCS1)[C@H](C3)C2 100732312 CVRGPYJEPQFMMH-FGLSPFKOSA-N 225.357 1.590 0 40 BDAB COc1cccc2c1ncc1c(=O)n(C)[nH]c12 26507538 HBZMYTWNKFDFPP-UHFFFAOYSA-N 229.239 1.423 0 40 BDAB Cc1csc(NC(=O)[C@@H]2CCCNC2)n1 19412922 HJPBFOISCFZWMJ-MRVPVSSYSA-N 225.317 1.390 0 40 BDAB in-vitro C[C@@H](NC(=O)[C@@H](C)n1cncn1)c1ccncc1 44576752 XSEBSEACBKCFFL-NXEZZACHSA-N 245.286 1.112 0 40 BDAB C[C@@H](C(=O)Nc1ccccc1)n1cncn1 27579296 AGYJRCZBBGFHKR-VIFPVBQESA-N 216.244 1.478 0 40 BDAB CC(=O)N[C@H](C(=O)N1CCCCC1)C(C)C 13017832 QPNFTHHDNJCIPF-NSHDSACASA-N 226.320 1.160 0 40 BDAB NCc1ccc2c3c1CCCN3CCC2 4245588 UYIXWKYGUYTQSZ-UHFFFAOYSA-N 202.301 1.844 0 40 BDAB O=C1CN(C(=S)NC2CC2)c2ccccc2N1 7560632 SEGVAADEGHDDJY-UHFFFAOYSA-N 247.323 1.482 0 40 BDAB CC(C)=CCN(C)[C@H]1CCC[C@@H]1S(C)(=O)=O 84093697 AZEKOFUKIRALTA-RYUDHWBXSA-N 245.388 1.850 0 40 BDAB CCCCS(=O)(=O)N[C@@H](C)c1cnn(C)c1 27919663 QMONFVUOVSSCJW-VIFPVBQESA-N 245.348 1.201 0 40 BDAB c1n[nH]nc1SCCOC[C@@H]1CCCO1 97014323 LAEHVBDRKKWRJX-QMMMGPOBSA-N 229.305 1.092 0 40 BDAB CC[C@@H](C)[C@H](C)C(=O)Nc1n[nH]c(OC)n1 97079780 UCPMDNYUOVGZEZ-RQJHMYQMSA-N 226.280 1.434 0 40 BDAB COc1ccc(C[S@](=O)CCO)c(Cl)c1 97046708 XYAYBJIZAFTOKA-HNNXBMFYSA-N 248.731 1.590 0 40 BDAB c1ncn(-c2ccc(OCc3ccon3)cc2)n1 72674080 RKDNQEAXTMXQPE-UHFFFAOYSA-N 242.238 1.834 0 40 BDAB Nc1cc(CC(=O)O)cc(C(F)(F)F)n1 95761878 XDPDLIDGLNLBJM-UHFFFAOYSA-N 220.150 1.310 0 40 BDAB COc1ccnc(N2CCC[C@H]2C(C)(C)O)n1 89761637 OPVQGLXXXSNPIU-VIFPVBQESA-N 237.303 1.225 0 40 BDAB O=C(O)c1cn(-c2ccccc2F)nn1 20216567 VKSWBIDDMLYYAU-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB CCNC[C@H]1CCCN1C(=O)OC(C)(C)C 64034334 RKMARTBPQCEJTJ-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB Cc1ccc([C@H]2CNC[C@H]2CO)c(Cl)c1 409423329 PVACWABOXZEMMN-ONGXEEELSA-N 225.719 1.944 0 40 BDAB COc1ccc(CN(CCN)C2CC2)cc1 32013709 HVDSACFDLJOIPQ-UHFFFAOYSA-N 220.316 1.618 0 40 BDAB c1csc(N2CC[C@@H]3NCC[C@H]3C2)n1 306185685 IJIZFELPGXAMLQ-IUCAKERBSA-N 209.318 1.331 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](N)C12CCC2 521399815 SXJWLOYSKBKCIE-SECBINFHSA-N 226.320 1.877 0 40 BDAB N[C@H]1CCN(c2cc(C(F)(F)F)ncn2)C1 79387802 IASFYHSTCPJRQG-LURJTMIESA-N 232.209 1.033 0 40 BDAB CNC(=O)[C@@]1(CCCc2ccncc2)CCCN1 72344216 WOPJYDCUIBSSRT-CQSZACIVSA-N 247.342 1.273 0 40 BDAB CS(=O)(=O)C[C@@H](C(=O)O)C1CCCCC1 217761347 MUCTWSRVIPMYNE-SECBINFHSA-N 234.317 1.312 0 40 BDAB Cc1oc(-c2ccccc2N)nc1C(=O)N(C)C 72208495 KANRFKRBBXASSI-UHFFFAOYSA-N 245.282 1.934 0 40 BDAB COc1cc(C=O)cc(CC(=O)O)c1OC 216334916 YPWWWJUOJXTPJM-UHFFFAOYSA-N 224.212 1.143 0 40 BDAB Cn1ncc2c(Br)ccnc21 70451174 YHMXGTNWDWDBNG-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB CC(C)[C@@H]1C(=O)NCC(=O)N1Cc1ccccc1 82958811 ZUABIBXKVANWKE-CYBMUJFWSA-N 246.310 1.170 0 40 BDAB CN(C)Cc1nccc(C(F)(F)F)n1 85397216 XHRTYXOUYBSLQK-UHFFFAOYSA-N 205.183 1.557 0 40 BDAB CCC(=O)NCc1nccc(N2CCCCC2)n1 224157989 OISBXDLDYHIEGM-UHFFFAOYSA-N 248.330 1.493 0 40 BDAB Cc1cc(NCCO)nc(-c2ccc(F)cc2)n1 224222782 IKDDEVFFLPSRDD-UHFFFAOYSA-N 247.273 1.995 0 40 BDAB C[C@H](O)CS(=O)(=O)Cc1cccc(Cl)c1 193170472 WJGGKFCLZAHFMY-QMMMGPOBSA-N 248.731 1.636 0 40 BDAB CCOC(=O)c1cnc2ccc(OC)cn12 89201919 DGOFFRLWOOPFIA-UHFFFAOYSA-N 220.228 1.520 0 40 BDAB CN1CCC[C@@](O)(CN(C)Cc2ccccc2)C1 46087336 XJDCRAHXXSHJIO-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB CN(C)c1ncnc2c1cnn2-c1ccccn1 46088363 XIQCIUBLAOUIIX-UHFFFAOYSA-N 240.270 1.277 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 84250047 YMSRLPJZNWGMAM-YUMQZZPRSA-N 201.266 1.234 0 40 BDAB CCNc1ncnc2c1ccc(=O)n2CC 225549140 JCWSRJINHIDSIU-UHFFFAOYSA-N 218.260 1.243 0 40 BDAB CCc1c(-c2cccc(O)c2)n[nH]c1N 228945293 RRJRDKWWAQENOH-UHFFFAOYSA-N 203.245 1.927 0 40 BDAB c1ncc2[nH]c([C@H]3CCCCN3)nc2n1 84252544 UIWWWFQILXJOCS-SSDOTTSWSA-N 203.249 1.168 0 40 BDAB CP(C)(=O)c1ccc(F)cc1C(=O)O 238414355 POWXCNRNYJEFTR-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB O=c1[nH]c2ccccc2nc1N1CCCC1 96828960 KZZZKRFSZKAKRO-UHFFFAOYSA-N 215.256 1.523 0 40 BDAB CCOC(=O)[C@@H]1C[C@@H]2CC(F)(F)CC[C@@H]2CN1 95742978 FVSPFMPFQRIVIH-BBBLOLIVSA-N 247.285 1.963 0 40 BDAB Cc1ccc(-n2cnc(C(N)=O)c2)c(C)c1 95094097 LIMLEVMVDJYFDG-UHFFFAOYSA-N 215.256 1.588 0 40 BDAB C[C@]12CCCN[C@@H]1CCCN2Cc1ncc[nH]1 257223799 DYXZQYFQUOMKTG-YPMHNXCESA-N 234.347 1.516 0 40 BDAB CCOc1cc(C(=O)NCc2ccco2)ncn1 253400360 LENIUICWFHLNQE-UHFFFAOYSA-N 247.254 1.398 0 40 BDAB Cc1c(N)cc2cc3c(nc2c1N)OCC3 256050203 DDKOWJPOUDYUJQ-UHFFFAOYSA-N 215.256 1.643 0 40 BDAB Cc1ccc(CNC(=O)c2cc(C)no2)cn1 44954872 PNVQYOQAYIMPJU-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2[C@@H](C)N)n[nH]1 70378888 KEDKFWVWTBEAIX-KOLCDFICSA-N 236.319 1.060 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](C)C2)nn1 74752057 FFTKJTNJMMXVKP-VIFPVBQESA-N 219.288 1.657 0 40 BDAB FC(F)(F)C(F)(F)O[C@@H]1CCNC1 91252389 AYIYFHYRAJPVIO-SCSAIBSYSA-N 205.126 1.520 0 40 BDAB COc1cccc(OC)c1[C@@H]1CCNC1 82940357 SUAZDEXBFQJYEN-SECBINFHSA-N 207.273 1.781 0 40 BDAB O=C(c1cc(O)ncn1)N1CCc2ccccc21 225523108 XKAWLNLDEYHTPE-UHFFFAOYSA-N 241.250 1.385 0 40 BDAB C[C@H](c1ccccc1)n1ccn(C)c(=O)c1=O 1888875577 IDUJKGMKQVJQPI-SNVBAGLBSA-N 230.267 1.156 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1C[C@@]12CCNC2 687732457 SZZMSINCIVNPDN-BXKDBHETSA-N 226.320 1.511 0 40 BDAB COC(=O)c1cn2cc(Cl)cc2cn1 1690143412 JLRATAMHDAFGSS-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB Cc1ccc(-c2[nH][nH]c(=O)c(=O)c2Cl)cc1 5387271 YCFFESHYOKCUDK-UHFFFAOYSA-N 236.658 1.692 0 40 BDAB CCCn1cnc2cc(OC)c(OC)cc2c1=O 11997283 UJYSBMGWEZABOT-UHFFFAOYSA-N 248.282 1.824 0 40 BDAB O=c1[nH]c(-c2ccccc2)nc2[nH]ncc12 16920423 OOPYFFFLJVFACG-UHFFFAOYSA-N 212.212 1.313 0 40 BDAB O=C(O)CC1(OCc2ccccc2)COC1 258807244 HTFYYWGULZXMEZ-UHFFFAOYSA-N 222.240 1.447 0 40 BDAB C[C@H]1N=C(O)N(Cc2ccccc2F)C1=O 8489053 TURTUDIKYPHXPU-SSDOTTSWSA-N 222.219 1.470 0 40 BDAB CC[C@H](Nc1cc(OC)ccc1OC)C(=O)O 8702772 FFXMTILDOAGKCH-VIFPVBQESA-N 239.271 1.979 0 40 BDAB COc1cc(C=CC(=O)O)cc(OC)c1 1857775757 VLSRUFWCGBMYDJ-UHFFFAOYSA-N 208.213 1.802 0 40 BDAB COCc1nsc(N2CCC[C@@H](CF)C2)n1 882801521 SVTUMECYXWRXHY-QMMMGPOBSA-N 245.323 1.870 0 40 BDAB Cc1cccc(C(=O)N(CC(=O)O)CC2CC2)n1 36885007 OOIMLYKVQCUTGK-UHFFFAOYSA-N 248.282 1.327 0 40 BDAB COc1cc(CC[C@H](O)CC(=O)O)ccc1O 238751190 KVEWMYIEWUOFBI-VIFPVBQESA-N 240.255 1.169 0 40 BDAB biogenic,in-vitro COC(=O)Nc1cccc(C(=O)N(C)C)c1 89312127 IJCCQWAMKRHHBW-UHFFFAOYSA-N 222.244 1.567 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)N1CCCC1 6742567 YLFMXKNMYTYVQE-YTWAJWBKSA-N 237.299 1.356 0 40 BDAB CC(C)CC(=O)NCCc1ccccn1 40459738 BKANCOIKRKXFFW-UHFFFAOYSA-N 206.289 1.786 0 40 BDAB CN(Cc1ccccc1)C(=O)c1ccc(N)nc1 50201146 LQSZUVDTNDVMED-UHFFFAOYSA-N 241.294 1.936 0 40 BDAB in-vitro CCC[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C 20249924 HHNRWCVGXHEGNF-BDAKNGLRSA-N 215.293 1.648 0 40 BDAB c1cncc(-c2noc([C@H]3CCCO3)n2)c1 78944 IXUZHUCKVDFNJJ-SECBINFHSA-N 217.228 1.983 0 40 BDAB Cn1nccc1C(=O)Nc1nccs1 483305 IARQNNBEFJWNBP-UHFFFAOYSA-N 208.246 1.129 0 40 BDAB CCSC1=N[C@@H](C)C[C@H](OC)N1C 495600 WENQKZHWXGXVHG-YUMQZZPRSA-N 202.323 1.792 0 40 BDAB CC/C=C(\C)C(=O)N1CCN(C(C)=O)CC1 46041240 GHBKCFQUSIOHHO-BJMVGYQFSA-N 224.304 1.033 0 40 BDAB NC(=S)CC(=O)NC1CCCCC1 1410664 YSSRLOJIPKHGCY-UHFFFAOYSA-N 200.307 1.112 0 40 BDAB CCOC(=O)[C@H](C)O[C@@H]1CCCCO1 1559118 KXSNMSYBVPOHGJ-DTWKUNHWSA-N 202.250 1.481 0 40 BDAB CN1CCC=C(COC(=O)C(C)(C)C)C1 1719724 RODBCBOWDFPOOY-UHFFFAOYSA-N 211.305 1.838 0 40 BDAB CC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 2547026 FSJLWUIYXZXJIA-CHWSQXEVSA-N 247.294 1.408 0 40 BDAB Nc1cc(Cl)ccc1C(=O)NC1CC1 2000323 OSYHQZRVVFBTEP-UHFFFAOYSA-N 210.664 1.814 0 40 BDAB c1ccc2nc(NCCn3ccnc3)cnc2c1 52076634 LWOZFJCKXZHDPR-UHFFFAOYSA-N 239.282 1.938 0 40 BDAB CN(Cc1cccc(F)c1)C(=O)n1cc[n+](C)c1 32628663 GTKUVUFADXISGB-UHFFFAOYSA-N 248.281 1.552 0 40 BDAB in-vitro CCCC[C@@H]1CCC[C@@]12NC(=O)NC2=O 4769448 CREVDNMDTCQREG-LDYMZIIASA-N 210.277 1.555 0 40 BDAB COc1cccc([C@@H]2CC(=O)Nc3ncnn32)c1 6407420 UXLJOGGTRKFHOH-JTQLQIEISA-N 244.254 1.218 0 40 BDAB CCCCCNC(=O)C(=O)N1CCCCCC1 6596720 SEHATURTJFLDKU-UHFFFAOYSA-N 240.347 1.695 0 40 BDAB C[C@H]1CCCN(C(=O)C2CCC2)[C@@H]1CN 69726566 TWHODMUGBDIUMO-GXSJLCMTSA-N 210.321 1.372 0 40 BDAB CCc1cccc(NC(=O)N2C[C@@H]3C[C@@]3(N)C2)c1 104501697 DCBHTHSBIBXWPO-SMDDNHRTSA-N 245.326 1.814 0 40 BDAB O=C(OCC(=O)N1CCCCC1)c1cccnc1 10042091 KBUWUAPHLLVZHE-UHFFFAOYSA-N 248.282 1.251 0 40 BDAB CCCNS(=O)(=O)c1cccc(C)c1 2655192 CSABEDYKTMSOQY-UHFFFAOYSA-N 213.302 1.683 0 40 BDAB Cc1ccoc1C(=O)N1CCC(N)CC1 22146101 UXNHFGXGICBPNX-UHFFFAOYSA-N 208.261 1.151 0 40 BDAB in-vitro C[C@H](NC(=O)NCc1ccoc1)[C@@H]1CCCO1 46972428 RPPKVAULGNJAIB-ONGXEEELSA-N 238.287 1.646 0 40 BDAB NC(=O)c1cnc(Cl)c(Br)c1 52508171 IJUSRZRXAFZBIP-UHFFFAOYSA-N 235.468 1.596 0 40 BDAB CCN(CC(F)(F)F)C(=O)[C@@H]1CCCNC1 42778650 OKENCYUXGIOWGA-MRVPVSSYSA-N 238.253 1.397 0 40 BDAB in-vitro CCn1cc(Cl)c(C(=O)N2CCCC2)n1 28222869 ROYNGGMFSXZFMJ-UHFFFAOYSA-N 227.695 1.792 0 40 BDAB COc1ccc(S(=O)O)c(OC)c1C 1403764 SSARTVLNSZVQNH-UHFFFAOYSA-N 216.258 1.593 0 40 BDAB Nc1nnc(CCCc2ccccc2)o1 34940604 JEHSJISJSSMCTC-UHFFFAOYSA-N 203.245 1.827 0 40 BDAB in-vitro C[C@@H](O)CNC(=O)c1ccc(F)cc1F 35107514 ACUNLONHQPWFDV-ZCFIWIBFSA-N 215.199 1.075 0 40 BDAB Nc1nc(Cc2cc(F)cc(F)c2)no1 52708819 HJNPHLMLCWBTPL-UHFFFAOYSA-N 211.171 1.521 0 40 BDAB COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C=C[C@@H]32)[C@H]1C(=O)OC 100927640 TZIBSCPYGCMVKB-IXAFYFBPSA-N 248.278 1.183 0 40 BDAB CCOC(=O)N[C@@H](O)C(=O)c1ccc(F)cc1 3212855 FWWKLINXMRSEKX-JTQLQIEISA-N 241.218 1.073 0 40 BDAB C[C@H]1CCCN(C(=O)N2CC[C@H](C(=O)O)C2)C1 62134766 JEAZIXDLUHZVNH-UWVGGRQHSA-N 240.303 1.245 0 40 BDAB CCCN(CC(=O)O)C(=O)OC(C)(C)C 38019572 RYAKVKATDZQYAM-UHFFFAOYSA-N 217.265 1.718 0 40 BDAB in-vitro CC[C@H]1CCCC[C@@H]1Nc1ccc2nnnn2n1 48462364 BMIQNVILXAFCIX-UWVGGRQHSA-N 246.318 1.900 0 40 BDAB C[C@H](Sc1ccccc1C(=O)O)C(N)=O 12976510 INPZSIQXDTVYPY-LURJTMIESA-N 225.269 1.351 0 40 BDAB in-vitro Cc1cc(C(=O)NOCc2ccccc2)[nH]n1 48823577 BIMSVQXSYIOUID-UHFFFAOYSA-N 231.255 1.580 0 40 BDAB CCOC(=O)Cc1cn2ccc(C)nc2n1 13207437 DVWYJRUVUDLYFK-UHFFFAOYSA-N 219.244 1.143 0 40 BDAB in-vitro O=C(NC[C@@H]1CC=CCC1)c1cnns1 49275054 VVDOVUUUUHWGDB-MRVPVSSYSA-N 223.301 1.624 0 40 BDAB Nc1ccccc1OCCn1cccn1 13483605 IYYONLRADOVHNG-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB C/C(=C\C(=O)N[C@H]1CCCCNC1=O)C1CC1 96179391 GJJCKZRJJPMAAP-FBOQAHMBSA-N 236.315 1.128 0 40 BDAB O=C(Cc1nnc(-c2ccccc2)o1)NC1CC1 64757818 ALRGIMXXRWIOHQ-UHFFFAOYSA-N 243.266 1.558 0 40 BDAB O=C(O)c1ccc(-c2cccs2)[nH]c1=O 39947631 QEMPNEIECJTFED-UHFFFAOYSA-N 221.237 1.802 0 40 BDAB in-vitro CN(C)C(=O)CCCCCCCCN 5215592 YSHVLEPEHBMIMP-UHFFFAOYSA-N 200.326 1.764 0 40 BDAB CCn1ncc(CNC(=O)[C@H]2CCCO2)c1C 28575122 MEVKYRGDNXOEHL-LLVKDONJSA-N 237.303 1.007 0 40 BDAB COc1nc(Br)ccc1C=O 67175657 KGRFLECKNDNCHM-UHFFFAOYSA-N 216.034 1.665 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)c1cnccn1 27927274 JNBIKMOWMZLBEG-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB O=C(O)Cc1n[nH]c(=S)n1Cc1ccccc1 7777886 IWYFNJQFRWABIB-UHFFFAOYSA-N 249.295 1.616 0 40 BDAB CC(C)c1cc(O)n2nc(C(F)(F)F)nc2n1 9136157 XOZQYKGAYGPWNH-UHFFFAOYSA-N 246.192 1.972 0 40 BDAB Cc1nnc(CN[C@@H](C)[C@@H](C)n2cccn2)o1 70008606 JQBUTONZWXNORF-DTWKUNHWSA-N 235.291 1.314 0 40 BDAB O=C(O)c1ccc(CNC(=O)C(F)(F)F)cc1 20137010 NYYOENONPHUFDU-UHFFFAOYSA-N 247.172 1.563 0 40 BDAB CC(C)c1nc(Cn2ncn(C)c2=O)cs1 95442553 SEABWKYKUYVSEI-UHFFFAOYSA-N 238.316 1.210 0 40 BDAB C[C@@]1(c2nc(C3CC3)no2)CCCNC1 62871906 ODXWKGJGMCRDPO-LLVKDONJSA-N 207.277 1.588 0 40 BDAB O=C(O)Cc1c[nH]c2nc(Cl)ccc12 35570063 DPVDOVJXDULPMR-UHFFFAOYSA-N 210.620 1.843 0 40 BDAB CC(=O)N1CCC(Cc2cnccn2)CC1 72381528 PUCAHHCOZNJQHX-UHFFFAOYSA-N 219.288 1.278 0 40 BDAB Cc1cc(-c2ncnn2C)nc(Cl)n1 36719732 KDMJVAYCRAOCGG-UHFFFAOYSA-N 209.640 1.234 0 40 BDAB CCC[C@H](NC(=O)Cc1ccccc1)C(=O)O 36831509 KTTWUNXJQQFZLT-NSHDSACASA-N 235.283 1.599 0 40 BDAB OC[C@H]1CCCCN1c1ncc(Cl)cn1 72202988 XREAMAFDXSUZAS-SECBINFHSA-N 227.695 1.481 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1ccc(Cl)cc1 11893262 XLRFDEUQZCGNSE-SNVBAGLBSA-N 239.702 1.681 0 40 BDAB C[C@H](N)C(=O)NCc1cc(Cl)ccc1Cl 79420253 XXGNSYRZPPXHBC-LURJTMIESA-N 247.125 1.957 0 40 BDAB O=C(O)c1[nH]nc2nc(Br)ccc12 211691007 FUJNTBZOHBYMTJ-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB C[C@H](NC(=O)CC(F)(F)F)[C@H]1CCCO1 40509163 HDHISVSBEQDCNU-NKWVEPMBSA-N 225.210 1.623 0 40 BDAB O=C(O)/C=C/NC(=O)NCCC1=CCCCC1 222693968 JCFWOBFGPBTKQG-VQHVLOKHSA-N 238.287 1.774 0 40 BDAB CN1CCCC[C@H]1CN(CC(=O)O)C1CC1 83318618 QMKUBWVYWAFAHW-NSHDSACASA-N 226.320 1.020 0 40 BDAB O=Cc1nc(-c2c(F)cccc2F)no1 89262085 WZKBDCLJLLVFMH-UHFFFAOYSA-N 210.139 1.827 0 40 BDAB Cn1c(N2CCC[C@H](CO)C2)nc2ccccc21 43220323 MJDGWLBJHFHHDI-NSHDSACASA-N 245.326 1.782 0 40 BDAB CC1=CCC[C@@H](C)[C@H]1CN1C[C@@H](O)C[C@H]1CO 191121642 HEAGBAXFHQWYDG-RFGFWPKPSA-N 239.359 1.406 0 40 BDAB O=C(O)C1(c2ccccc2F)CCNCC1 41241949 JDHPMZORPOCCEF-UHFFFAOYSA-N 223.247 1.532 0 40 BDAB Cn1ncc(N)c1C(=O)N1CCCCCC1 83745018 ZZYZLMDQSNSQMM-UHFFFAOYSA-N 222.292 1.019 0 40 BDAB COc1cccc(C2(N)CCNCC2)c1 96029464 BOEZMQUINHFINF-UHFFFAOYSA-N 206.289 1.233 0 40 BDAB O=C1N(c2cccnc2)CC[C@]12CCCNC2 96157225 PXUFOMGXPQEEJF-ZDUSSCGKSA-N 231.299 1.188 0 40 BDAB O=Cc1ccc(CN2CCOCC2)c(F)c1 95738662 IBXFLDNAXFLDIB-UHFFFAOYSA-N 223.247 1.470 0 40 BDAB OCn1ncc2cc(Br)ccc21 95098287 UEOBPMBNBBZRFP-UHFFFAOYSA-N 227.061 1.749 0 40 BDAB C[C@H]1CC[C@@H](COC(=O)c2cscn2)O1 96485705 IVKUDILQJHBHRI-YUMQZZPRSA-N 227.285 1.867 0 40 BDAB COCn1c(C#N)cc2c(O)cccc21 96190382 YVYOOCLAFGYGLR-UHFFFAOYSA-N 202.213 1.822 0 40 BDAB CC[C@@H](C)n1nccc1CNCCCN(C)C 256049550 AKHJHOUKXQTUJS-GFCCVEGCSA-N 238.379 1.895 0 40 BDAB Cc1noc([C@]2(C)CN(C(C)C)CCO2)n1 257274557 NLODQMNIBTYYQV-NSHDSACASA-N 225.292 1.334 0 40 BDAB COC(=O)c1ccc(N)c2c1O[C@@H](C)C2 616567623 DENBEJMFSXOAQR-LURJTMIESA-N 207.229 1.379 0 40 BDAB CC(C)(C)N1[C@@H](C(=O)O)C[C@H]2CCN1C2 396171596 MJCDGYKRSPPFAK-RKDXNWHRSA-N 212.293 1.181 0 40 BDAB CCOc1nccc(C(=O)O)c1Br 725326073 RDBMYFCZNJPQGA-UHFFFAOYSA-N 246.060 1.941 0 40 BDAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCO1)C(=O)O 50959542 LGGVWDHSBIKDOX-AEJSXWLSSA-N 243.303 1.171 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC(C)(C)C2)no1 71831136 DEJBRRATOVRSTP-SECBINFHSA-N 238.287 1.623 0 40 BDAB Cn1c(N2C[C@@H]3CNC[C@H]3C2)nc2ccccc21 90322988 ZENMCYWVBPJESV-QWRGUYRKSA-N 242.326 1.229 0 40 BDAB CN(C)C(=O)N1CCO[C@H]2CCCC[C@H]21 41117303 HTBKNJUKOFJBAS-ZJUUUORDSA-N 212.293 1.311 0 40 BDAB C[C@]1(CO)CCC[C@@H]1Nc1ncccn1 96427242 KNLFRABJMLQVAM-GXSJLCMTSA-N 207.277 1.440 0 40 BDAB COC(=O)C1(CNCC(C)(C)C)CCOCC1 97372941 IYLPUZBCLZFFRT-UHFFFAOYSA-N 243.347 1.592 0 40 BDAB N[C@]12C[C@@H]1CN(Cc1ccc(Cl)cc1)C2 107746504 JPHUSGKNGDHGDL-PWSUYJOCSA-N 222.719 1.873 0 40 BDAB O=C(O)[C@H]1[C@@H]2CC3CC2[C@@H](C3)[C@H]1C(=O)O 5552414 UFELTJJAMDGRLE-OTUYYQLVSA-N 210.229 1.064 0 40 BDAB CCNCc1nc2cc(Cl)ccc2c(=O)[nH]1 13683194 KWJMYQSOZZPHLB-UHFFFAOYSA-N 237.690 1.686 0 40 BDAB CN1CCN(C(=O)c2cccnc2Cl)CC1 19394722 OCTLIQOVHDGVAJ-UHFFFAOYSA-N 239.706 1.123 0 40 BDAB CN(CC(F)F)C(=O)NO[C@H]1CCCCO1 166881394 XOAIAKIFPXDEPT-QMMMGPOBSA-N 238.234 1.351 0 40 BDAB Clc1cccnc1N1CC[C@H](n2ccnn2)C1 390826028 ABOZDVIBBMDLOU-VIFPVBQESA-N 249.705 1.778 0 40 BDAB CNC(=O)CCc1c[nH]c2ccccc12 5392428 YRFPBFOOZPGAAH-UHFFFAOYSA-N 202.257 1.847 0 40 BDAB endogenous,in-man Cc1ccc([C@H]2NC(=O)NC3=C2C(=O)OC3)cc1 1344470 FMZQNIKLCYJTQD-LLVKDONJSA-N 244.250 1.160 0 40 BDAB N#Cc1ccc(=Nc2ccc(F)c(F)c2)[nH]n1 397056765 XZSZFYYGBRHECB-UHFFFAOYSA-N 232.193 1.792 0 40 BDAB CS[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 31665141 ASMNTCFXNPUMJY-ZETCQYMHSA-N 238.312 1.476 0 40 BDAB COC(=O)[C@@]1(O)CCCN(Cc2ccccc2)C1 50974637 UBXOGDCEHWDILC-CQSZACIVSA-N 249.310 1.187 0 40 BDAB in-vitro Cc1nc2cc(CC(=O)O)ccc2n1C 31893054 UTADKLDHTYMJFP-UHFFFAOYSA-N 204.229 1.509 0 40 BDAB O=C(NCCN1CCCC1)NC1CCCCC1 401746 PXCHELWVHDRIPW-UHFFFAOYSA-N 239.363 1.714 0 40 BDAB CCC(=O)Nc1nc(CC(=O)O)cs1 11638279 UPSCTINSVKNADG-UHFFFAOYSA-N 214.246 1.119 0 40 BDAB O=C(O)c1nc2sc(C(=O)O)nc2s1 1666408 SHCDOUSGFOPEQD-UHFFFAOYSA-N 230.226 1.149 0 40 BDAB Cc1nnc(CN[C@H](C)[C@H](C)n2cccn2)o1 70008623 JQBUTONZWXNORF-BDAKNGLRSA-N 235.291 1.314 0 40 BDAB CCCC[C@H](CC)CC1C(=O)NC(=O)NC1=O 1710349 WGYMXBZLBIYQID-QMMMGPOBSA-N 240.303 1.575 0 40 BDAB O=C(c1ccccc1CO)N1CCCCC1 1716141 IDLNAYZQESAYKF-UHFFFAOYSA-N 219.284 1.805 0 40 BDAB CCn1cc(Cl)c(C(=O)n2cccn2)n1 2767034 JXQTUWXZDLLOJT-UHFFFAOYSA-N 224.651 1.441 0 40 BDAB Cc1cnn(CCNc2ncnc3[nH]ccc23)c1 69775709 AZOBDKXWVULSEI-UHFFFAOYSA-N 242.286 1.575 0 40 BDAB COc1cc2c(cc1OC)CC(=O)N(C)CC2 387124 LXIHMIXCQNRYSE-UHFFFAOYSA-N 235.283 1.261 0 40 BDAB CC[C@H](CO)N[C@H]1C[C@H](C)N(C)C[C@@H]1C 4129041 DIQREXVGAWIWBR-YFKTTZPYSA-N 214.353 1.076 0 40 BDAB Nc1c(Br)ccc2c1C(=O)OC2 4245248 RRYQTVIYXZQBQG-UHFFFAOYSA-N 228.045 1.702 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)COCC(F)(F)F 69348346 NKYLQRZZFLQQTM-SSDOTTSWSA-N 239.237 1.822 0 40 BDAB Cc1ccccc1/C=C/C(=O)N[C@H](C)CO 32803353 LHOCIRAREVNAKF-WSKFYRRCSA-N 219.284 1.505 0 40 BDAB O=C(O)c1cnc(-c2ccccc2F)nc1 8731033 JHNOHOJELJXMRK-UHFFFAOYSA-N 218.187 1.981 0 40 BDAB CC(C)OCCC(=O)N[C@@]1(C)CCOC1 89887816 BIOLEMIYYZWCAT-NSHDSACASA-N 215.293 1.097 0 40 BDAB Cc1cccc(-n2cnc3c(=O)[nH]cnc32)c1 8617629 IILOZGWKBUXFKQ-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB Cc1cc(NC(=O)c2nn(C)cc2Cl)no1 2766973 XBLPHJGYMWTRJC-UHFFFAOYSA-N 240.650 1.622 0 40 BDAB CC(=O)N[C@H](C(=O)Nc1ccc(C)cn1)C(C)C 21877147 QORQVSPHCDXCDE-LBPRGKRZSA-N 249.314 1.489 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)O 539744 KTOQGKOUGRAJPY-BDAKNGLRSA-N 228.292 1.291 0 40 BDAB CCCC[C@H](CC)C(=O)N1CCN(C)CC1 20582162 SOETXMUZKMAGLA-LBPRGKRZSA-N 226.364 1.977 0 40 BDAB Cc1nn(CC(F)(F)F)c(C)c1CO 54722969 ZKCRRCAUSVXHGO-UHFFFAOYSA-N 208.183 1.555 0 40 BDAB O=C(N[C@@H]1CCN2CCCC[C@H]12)c1ccncc1 46995090 VLSCMGJANNLQQP-CHWSQXEVSA-N 245.326 1.438 0 40 BDAB CCOc1ccc([C@H](O)CN)cc1OCC 59700223 MHZKJOSBJYJMHA-SNVBAGLBSA-N 225.288 1.476 0 40 BDAB CCOC(=O)[C@@H](NC(=O)CC)C(F)(F)F 3161565 DMQSTVIOYLFAJS-ZCFIWIBFSA-N 227.182 1.007 0 40 BDAB CONC(=O)NCc1nc(C(C)(C)C)cs1 104779342 KSWFHHJSWBDZNX-UHFFFAOYSA-N 243.332 1.801 0 40 BDAB CN(C)C1CC2(CCN(C(=O)C3CC=CC3)C2)C1 108525451 XSYKOSGDGHZMMZ-UHFFFAOYSA-N 248.370 1.895 0 40 BDAB Cn1nc(N)c2c1NC(=O)C[C@H]2c1ccccc1 26422043 YVPBUDHJHHOINF-VIFPVBQESA-N 242.282 1.476 0 40 BDAB COc1ccccc1CNc1nc(C)no1 57353883 VPTNRQCQSGSVJA-UHFFFAOYSA-N 219.244 1.999 0 40 BDAB O=C([C@H]1CCCN1)N1CCc2ccc(O)cc2C1 37823110 KEANJZSYMOYLBE-CYBMUJFWSA-N 246.310 1.029 0 40 BDAB in-vitro C[C@H](NC(=O)NC(C)(C)C)[C@@H]1CCCNC1 35690901 XTHRRRMGYZFWKR-VHSXEESVSA-N 227.352 1.472 0 40 BDAB in-vitro CCOC(=O)[C@H]1C(=O)C[C@@]2(O)CCC[C@@H]1C2 117301377 PCMUMIGUOGSXCJ-HLUHBDAQSA-N 226.272 1.060 0 40 BDAB COc1ccccc1C(=O)N1CCC[C@H](O)C1 12914153 MINVKFDWZOIBOX-JTQLQIEISA-N 235.283 1.292 0 40 BDAB COCCCNCc1ccc(OC)c(OC)c1 8728597 KLKCCXUPKWAKKI-UHFFFAOYSA-N 239.315 1.830 0 40 BDAB O=C(NCc1cccnc1)c1ccncc1 14836867 IIOLNKINKHHKBW-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB CCOc1ccc([C@@H](C)NCCO)cc1 4992663 MYTZPNLNGSEWEG-SNVBAGLBSA-N 209.289 1.728 0 40 BDAB C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CCN1 15443069 QJUQPDWOTZCCLR-QMMMGPOBSA-N 245.248 1.899 0 40 BDAB CCC(=O)c1ncc(Br)cn1 90411132 KADOUKMPZXRWKI-UHFFFAOYSA-N 215.050 1.832 0 40 BDAB in-vitro O=C([C@H]1CCCN1)N1CCCc2ccccc21 19410202 KMPFQBBADVGIHR-GFCCVEGCSA-N 230.311 1.718 0 40 BDAB CC[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 71557804 MGYCJRHJCIOZLO-VIFPVBQESA-N 241.312 1.624 0 40 BDAB CCOC(=O)c1cncnc1C(C)(C)C 115030068 WBWYTVFIXZMNJS-UHFFFAOYSA-N 208.261 1.951 0 40 BDAB c1cncc(-c2n[nH]c3c2[C@@H]2CC[C@@H](C3)N2)c1 110751319 MNDDWZHBPFTCEY-UWVGGRQHSA-N 226.283 1.821 0 40 BDAB Cc1ccc(CN(C)[C@H](C)CC(N)=O)cc1 97371262 HIPGMSBLQSUBHI-LLVKDONJSA-N 220.316 1.691 0 40 BDAB Nc1cc(COCc2ccccc2)[nH]n1 77011365 YIBUHJHRURIGRW-UHFFFAOYSA-N 203.245 1.709 0 40 BDAB CN1CCSCCN(C)CCSCC1 68604746 WRBSEYSASLSSRW-UHFFFAOYSA-N 234.434 1.330 0 40 BDAB O=C(O)[C@H]1C[C@H](CC(F)(F)F)CCN1 74150591 PGBQFWQLQVTTHP-PHDIDXHHSA-N 211.183 1.392 0 40 BDAB Cn1ccnc1Cn1c(=O)sc2ccccc21 89761476 PSKKMNDFGCHURF-UHFFFAOYSA-N 245.307 1.845 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H](C)Oc1cccc(N)c1 20388375 ULDURRSRXODVHM-NXEZZACHSA-N 236.315 1.951 0 40 BDAB CCCn1nccc1C(=O)NCc1ccccn1 28222400 ONAYGRCPLZSAGB-UHFFFAOYSA-N 244.298 1.618 0 40 BDAB CC(C)(C)C1CCC(NC(=O)C(N)=O)CC1 408710321 XGMCQPOAVXLQTP-UHFFFAOYSA-N 226.320 1.193 0 40 BDAB CC(=O)[C@H]1C[C@@H](c2ccccc2)OC1=O 36404961 FGEUVZTUAALOEX-MNOVXSKESA-N 204.225 1.880 0 40 BDAB CCc1cc(-c2cn[nH]c2)nc(N(C)C)n1 32587153 MRNRXCVUTLYKCU-UHFFFAOYSA-N 217.276 1.495 0 40 BDAB O=C(Cc1ccc(F)cc1)NCC1CC1 32909799 KAPVBLFIHGWACP-UHFFFAOYSA-N 207.248 1.894 0 40 BDAB COC(=O)Nc1ccc(F)c(CO)c1F 34929287 SPPUCESLNNJUGL-UHFFFAOYSA-N 217.171 1.635 0 40 BDAB Cn1nc(-c2ccncc2)cc1C(=O)O 77606198 AIAACORTNIPHEO-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB CCCCC[C@H](O)C[C@H](O)CC(=O)O 31159552 WQZRAWSNEARGPQ-IUCAKERBSA-N 204.266 1.153 0 40 BDAB biogenic,in-vitro Cc1cccc(NC[C@@H]2COCCN2)c1 216592251 WHTGKLAAZQRAMK-GFCCVEGCSA-N 206.289 1.395 0 40 BDAB O[C@@H]1CCCC[C@H]1NCC1CCOCC1 52172717 ONMYUCNDOMJZAC-VXGBXAGGSA-N 213.321 1.306 0 40 BDAB Cc1nc(Cc2noc(-c3cscn3)n2)no1 78774029 YDCVMLQNBBWSHY-UHFFFAOYSA-N 249.255 1.475 0 40 BDAB Cc1cc(N2CCN(C)CC2)ncc1[C@H](C)N 72223608 BDVJQTINQLSCCO-NSHDSACASA-N 234.347 1.162 0 40 BDAB Cc1n[nH]cc1CNC(=O)C[C@H]1C=CCC1 37990449 MJAPIZDEABKYBR-JTQLQIEISA-N 219.288 1.691 0 40 BDAB Nc1cc(C(=O)Nc2ccccc2F)[nH]n1 70646824 VIAMTTOBBMKBTM-UHFFFAOYSA-N 220.207 1.383 0 40 BDAB CCOc1cc(C(=O)O)cc2c1CCO2 218820711 DYUMSVODEYRRGI-UHFFFAOYSA-N 208.213 1.718 0 40 BDAB Cc1cccc(OCCN2CCN[C@@H](C)C2)c1 40456352 CDESRLLDRPFWFW-ZDUSSCGKSA-N 234.343 1.668 0 40 BDAB NC(=O)COc1ccc2c(c1)CCCC2 43639485 XYOLHEHSKVJKHZ-UHFFFAOYSA-N 205.257 1.430 0 40 BDAB Brc1cc2c([nH]1)CCNC2 82382355 ZZTLMTJDLVSMJT-UHFFFAOYSA-N 201.067 1.423 0 40 BDAB COc1ccc(OCc2cc(N)n(C)n2)cc1 41260517 FMKGXYLOFAKBFB-UHFFFAOYSA-N 233.271 1.590 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@@H]31 225629375 VAEYNUJPFKNHKN-VRGHQRLXSA-N 223.272 1.345 0 40 BDAB Cc1ccc2[nH]cc(C(=O)C(=O)O)c2c1 82381339 CLXFXAJIRXLHIZ-UHFFFAOYSA-N 203.197 1.744 0 40 BDAB Cc1cc(C(=O)N2CCn3cccc3[C@H]2C)[nH]n1 48622006 RTROBFYJAFKIQB-SNVBAGLBSA-N 244.298 1.737 0 40 BDAB COc1cnc(I)cn1 82046814 DKFAIJRBHBVJEZ-UHFFFAOYSA-N 236.012 1.090 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2NC=C[C@H]21 228931772 FHYMBTSBUBUOJC-DTWKUNHWSA-N 210.277 1.481 0 40 BDAB C[C@@H]1CN(CC(=O)O)C[C@@H](c2ccccc2)O1 225449289 OADUWLBOCYHQFW-PWSUYJOCSA-N 235.283 1.533 0 40 BDAB COC(=O)COCCOCc1ccccc1 145300368 HTFUDNGZQYQLHK-UHFFFAOYSA-N 224.256 1.393 0 40 BDAB CCOC(=O)CSc1cn[nH]c(=O)c1Cl 98095629 VHXUFDZRGXMEBE-UHFFFAOYSA-N 248.691 1.079 0 40 BDAB O=C1CC[C@H](C(F)(F)F)N1[C@H]1CCCNC1 256049949 CBMYTNNYRJITJI-JGVFFNPUSA-N 236.237 1.292 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1ccc(C)cc1 242648779 RHJJQEUGCMQWRN-WOPDTQHZSA-N 239.340 1.223 0 40 BDAB CCOC[C@@H]1CN(CC2CC2)Cc2ccnn21 253383494 LTZFAAQYFIPZDS-ZDUSSCGKSA-N 235.331 1.686 0 40 BDAB CN1C[C@@H]2CCN(C(=O)c3ccsc3)[C@@H]2C1 585107623 ALQLHJFBHMVPPA-GXSJLCMTSA-N 236.340 1.524 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](CCCN)C1 44280437 QHFDBFBPGIHVQR-SNVBAGLBSA-N 228.336 1.982 0 40 BDAB O[C@@H]1CCc2c(Br)cncc21 95835447 SZEOJTCTXPPVLM-MRVPVSSYSA-N 214.062 1.824 0 40 BDAB in-vitro O[C@H]1CNc2ccc(Br)cc2C1 84783579 DCQSFUBAGRYUJR-MRVPVSSYSA-N 228.089 1.778 0 40 BDAB CCCC[C@H](N)C(=O)N1CCO[C@@H](CCC)C1 195554871 VCSCHZWKMCYFOK-RYUDHWBXSA-N 242.363 1.531 0 40 BDAB CC(C)CCC(=O)NC[C@@H](O)C(C)C 84510151 ZHQIXUMAIXBQER-SNVBAGLBSA-N 201.310 1.556 0 40 BDAB C[C@@H]1CCCN(Cc2cccnc2)[C@@H]1CO 89929844 XRYVWTACDBRXSH-DGCLKSJQSA-N 220.316 1.674 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@@H]1C(=O)O 217135938 DWQURXPFTPMSNN-HRDYMLBCSA-N 241.287 1.717 0 40 BDAB COC(=O)c1nccc(C(F)(F)F)n1 12506123 HNXUGQFBBXTRCQ-UHFFFAOYSA-N 206.123 1.282 0 40 BDAB O=C(O)c1nnc2cc(C(F)(F)F)ccn12 258000384 LUOJLIZFMTXYQI-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCC[C@@H]2O)C1 258320860 TVHDLLZTJKJWLM-VIFPVBQESA-N 227.304 1.768 0 40 BDAB CN[C]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 1560403769 UCHYFUKZLZTLCC-UHFFFAOYSA-N 242.302 1.507 0 40 BDAB OC[C@@H]1CCN(CCOCc2ccccc2)C1 5553640 MOAXSRVLHDNZLR-CQSZACIVSA-N 235.327 1.517 0 40 BDAB COc1cccc(O)c2c(C)[n+](C)c(C)c1-2 17163272 NNDJOLZOKXFLEA-UHFFFAOYSA-O 218.276 1.947 0 40 BDAB O=C(NC[C@H]1CCCNC1)c1cccc(F)c1 19401573 IETMNQUJLDBSQH-JTQLQIEISA-N 236.290 1.555 0 40 BDAB CC(C)Nc1cccc(NS(C)(=O)=O)c1 20202746 BXYXGVKJAKVHAK-UHFFFAOYSA-N 228.317 1.878 0 40 BDAB in-vitro O=C(NCCCn1cccn1)[C@H]1CC=CCC1 40072031 UCXDZUAXFKXQOY-LBPRGKRZSA-N 233.315 1.746 0 40 BDAB c1cc2nnnn2nc1NCC1CCCCC1 40480405 NORPBKMPKITARA-UHFFFAOYSA-N 232.291 1.512 0 40 BDAB Cc1ccccc1CN1C(=O)[C@H]2CCCN2C1=O 40475848 JDOSYXDAFVMJEW-GFCCVEGCSA-N 244.294 1.922 0 40 BDAB CSc1nc2ccccc2n1CC(N)=O 34074 JQMZKAVJIFMJNT-UHFFFAOYSA-N 221.285 1.244 0 40 BDAB CCOC(=O)[C@H](C)NCc1ccccc1 159417 QDBFFNIUCGDMQN-JTQLQIEISA-N 207.273 1.728 0 40 BDAB Cc1n[nH]c(C)c1CNCCc1ccco1 36864854 OIPUPNVOGKBHGL-UHFFFAOYSA-N 219.288 1.952 0 40 BDAB COc1ccccc1NC(=O)[C@@H]1CCCN1 11754440 YWFQSLZSDIYTFP-JTQLQIEISA-N 220.272 1.386 0 40 BDAB C[C@@H](c1ccccc1)N1CCOC(=O)C1=O 20723585 ASOIKESQKXJUJL-VIFPVBQESA-N 219.240 1.133 0 40 BDAB COC(=O)c1csc(-c2ccc(CO)o2)n1 1580424 PRZFBTKRWFIOJA-UHFFFAOYSA-N 239.252 1.682 0 40 BDAB COC(=O)CCCC(=O)N1CCCCC1 1688024 OHBVRPJREHFFCC-UHFFFAOYSA-N 213.277 1.342 0 40 BDAB C[C@@H]1N[C@]1(c1ccccc1)[n+]1ccccc1 1728230 USCBUFBCRYMHLK-JSGCOSHPSA-N 211.288 1.667 0 40 BDAB O=C(O)c1ncn(Cc2ccccc2)c1C(=O)O 359821 MMNLMFUDZWLQBY-UHFFFAOYSA-N 246.222 1.328 0 40 BDAB N=C(NC[C@H]1CCCO1)Nc1ccccc1 52046966 XLWRYLANVXTAGO-LLVKDONJSA-N 219.288 1.802 0 40 BDAB CC(=O)Oc1csc(C(=O)O)c1C 4743689 LYBNUAAFLVVBGZ-UHFFFAOYSA-N 200.215 1.680 0 40 BDAB CN1C(=O)O[C@@](C)(c2ccccc2)[C@]1(C)O 4776597 ZXMCZXMDVUYGRY-RYUDHWBXSA-N 221.256 1.692 0 40 BDAB CC(C)(C)C(=O)NC(=S)NC1=NCCS1 9140395 SSHPSNZDYCLNLR-UHFFFAOYSA-N 245.373 1.126 0 40 BDAB COC(=O)CCCN1C[C@H](C)O[C@H](C)C1 22538789 XXBDHNWXJOFHPG-AOOOYVTPSA-N 215.293 1.049 0 40 BDAB C[C@@H]1CCCN(CCNC(=O)c2cccnc2)C1 46880382 SLXCAOCEZOZZPW-GFCCVEGCSA-N 247.342 1.543 0 40 BDAB Cn1cc(-c2cncc(C(=O)O)c2)cn1 42325550 UABQBYRTVXIXHV-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro COc1cccc(/C=C2/NC(=S)NC2=O)c1 12341251 QCYHGNYIQKZWNZ-RMKNXTFCSA-N 234.280 1.040 0 40 BDAB O=C(CCn1cncn1)NCCc1ccccc1 23735477 SHHHBQYMQCBBSG-UHFFFAOYSA-N 244.298 1.027 0 40 BDAB O=S1(=O)CCCS[C@H]1c1cccnc1 1273491 WESSSVJXQYMSOO-SECBINFHSA-N 229.326 1.632 0 40 BDAB O=C(O)CC(CC(=O)O)c1ccncc1 57495659 OZGIFJWYGXBLAD-UHFFFAOYSA-N 209.201 1.115 0 40 BDAB CC(C)c1ccc(C(=O)N2CCNC(=O)C2)cc1 23419447 HXWZVEMRHTZCHZ-UHFFFAOYSA-N 246.310 1.382 0 40 BDAB CN(C)c1ncnc2c1cnn2-c1ccccc1 1576838 KMBHLRYVIIOPHN-UHFFFAOYSA-N 239.282 1.882 0 40 BDAB C[C@@H](O)CNC(=O)Cc1ccccc1Cl 35108055 QLQPFNKCZCWXSP-MRVPVSSYSA-N 227.691 1.380 0 40 BDAB COc1cccc(CNC(C)(C)CO)c1 1705873 LOWLOKUPIFAXQT-UHFFFAOYSA-N 209.289 1.556 0 40 BDAB Cc1sc2ncnc(OCC(N)=O)c2c1C 3279865 DHVDFDDFUCXGJI-UHFFFAOYSA-N 237.284 1.172 0 40 BDAB C1CC(c2nc(C3CCNCC3)no2)C1 62253515 WJQQGAMGZQUCAF-UHFFFAOYSA-N 207.277 1.804 0 40 BDAB O=C(O)c1nc2c(Cl)nc3ccccc3n2n1 91304286 WOZBIMTXLAYVPU-UHFFFAOYSA-N 248.629 1.629 0 40 BDAB in-vitro O=C(c1ccccc1F)N1CCCS1(=O)=O 48762632 BSKPBQGORPLLTA-UHFFFAOYSA-N 243.259 1.001 0 40 BDAB Fc1ccc2c(c1)[C@@]1(CCC2)COCCN1 306145713 OHUIDCSGLLSJSX-CYBMUJFWSA-N 221.275 1.977 0 40 BDAB CN(C)CCCN[C@@H](N)C(Cl)(Cl)Cl 28115676 YUJKONJKASHLCM-ZCFIWIBFSA-N 248.585 1.183 0 40 BDAB CONC(=O)c1ccn(-c2ccc(OC)cc2)n1 48924529 NFLAPGHXWLOPKI-UHFFFAOYSA-N 247.254 1.172 0 40 BDAB Cc1ccc(C(=O)N(C)CC2CC2)c(=O)[nH]1 65475388 BCTBDQHKUZQQTL-UHFFFAOYSA-N 220.272 1.165 0 40 BDAB O=C(CCO)N(c1ccccc1)C1CCNCC1 65742966 ODJQWAPHOXFBAG-UHFFFAOYSA-N 248.326 1.154 0 40 BDAB in-vitro COc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 8581782 GTOSWUGHDOVJMZ-UHFFFAOYSA-N 231.255 1.831 0 40 BDAB CCCn1cc(Cl)c(C(=O)OC)n1 408717365 YWZHIVLFVUNLRM-UHFFFAOYSA-N 202.641 1.733 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCN2)cc1F 19411747 CJBSRAOABNSEMY-NSHDSACASA-N 222.263 1.825 0 40 BDAB Cc1nsc(N2C[C@H](C)O[C@H](C)C2)n1 84286857 UXNQAHCNOXNZAL-KNVOCYPGSA-N 213.306 1.460 0 40 BDAB CC1(C)CCN1C(=O)Nc1nncs1 72305909 QLTVHUVZTYCCNJ-UHFFFAOYSA-N 212.278 1.554 0 40 BDAB CCOCCCNC(=O)c1cc(CC)n[nH]1 97218338 MRKBIVLEVMHUBY-UHFFFAOYSA-N 225.292 1.129 0 40 BDAB c1cncc(CNC[C@H]2CCCn3ccnc32)c1 84425081 JZLVJODYCIFPJQ-CYBMUJFWSA-N 242.326 1.945 0 40 BDAB Cc1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1 77037340 BTNPBNRFWWVLHU-UHFFFAOYSA-N 246.245 1.759 0 40 BDAB C[C@H](C(=O)N1CC[C@H](O)C1)c1ccsc1 84667437 WRBJVMWKKOCQKY-WPRPVWTQSA-N 225.313 1.445 0 40 BDAB OCc1cn(-c2ccc(C(F)(F)F)cn2)nn1 9950627 WEZZNNGIHSTWIL-UHFFFAOYSA-N 244.176 1.173 0 40 BDAB C[C@H]1CCCCN1Cc1c(CN)cnn1C 408716831 RLHFOWMKVDSTPV-JTQLQIEISA-N 222.336 1.253 0 40 BDAB CCOC(=O)C1=CN(C)/C(=C\N=O)C=C1 38177393 AFEZZUWJUBBMEY-TWGQIWQCSA-N 208.217 1.543 0 40 BDAB CC(C)CN1C(=O)Cc2cc(N)ccc21 35322479 DBNZTTWPVBUVOY-UHFFFAOYSA-N 204.273 1.814 0 40 BDAB CC1(C)c2cccc(F)c2N[C@H]1C(N)=O 218696638 DXNRNUHHYOQIDB-VIFPVBQESA-N 208.236 1.383 0 40 BDAB O[C@@H](CNC1CCCC1)COC1CCCC1 33866891 QESAJCTXOPNKDA-LBPRGKRZSA-N 227.348 1.839 0 40 BDAB CNc1cccc([C@@H]2CCCN2CCO)n1 72381341 RRTIGWSJIGOGMS-NSHDSACASA-N 221.304 1.253 0 40 BDAB O=C(CC[C@@H]1CCCNC1)N1CCCCC1 36757353 FODMZFCCZFAMDT-LBPRGKRZSA-N 224.348 1.779 0 40 BDAB CC(C)N1CCN(C[C@H]2CCCCN2)CC1 36190207 QFMABRIWXQTFSB-CYBMUJFWSA-N 225.380 1.155 0 40 BDAB CCOC(=O)C(F)(F)C1CCNCC1 217479160 LYQSWLZVFXJKKM-UHFFFAOYSA-N 207.220 1.184 0 40 BDAB NCCOc1cccc(OC(F)F)c1 41211470 FYCBYRDTDQNFJR-UHFFFAOYSA-N 203.188 1.626 0 40 BDAB CCOC(=O)CCCO[C@@H]1CCCCO1 43503685 YUYQWMSYCNZJMD-LLVKDONJSA-N 216.277 1.873 0 40 BDAB CCNC(=O)C(=O)Nc1ccccc1C(C)C 42646343 CCLDRJKOEOEHAW-UHFFFAOYSA-N 234.299 1.885 0 40 BDAB CNC(=S)Nc1ccc(C(=O)O)cc1Cl 225155587 BZZZVCULBMSFEN-UHFFFAOYSA-N 244.703 1.954 0 40 BDAB OCCN(C[C@@H]1COc2ccccc2O1)C1CC1 48065503 HVTNANVHJNGBOX-GFCCVEGCSA-N 249.310 1.283 0 40 BDAB NC(=O)c1snnc1-c1cccs1 225786572 YVILRCWDPYBRLX-UHFFFAOYSA-N 211.271 1.366 0 40 BDAB O=Cc1cccc2c1ccn2CC(=O)O 82381320 IBPHJLGSCZMLEV-UHFFFAOYSA-N 203.197 1.538 0 40 BDAB c1ccc(-c2nnc(SC3CNC3)o2)cc1 95908582 WVOUOLRSDONVED-UHFFFAOYSA-N 233.296 1.801 0 40 BDAB CS(=O)(=O)[C@H]1C[C@H]1c1ccc(N)cc1 96510117 UZKLJPAJSHIEBM-UWVGGRQHSA-N 211.286 1.169 0 40 BDAB CCS(=O)(=O)Nc1ccnn1[C@H](C)C1CC1 97098409 HMUQLZJCVKHRFO-MRVPVSSYSA-N 243.332 1.616 0 40 BDAB C[C@@H](NC(C)(C)C(=O)N(C)C)c1ccccn1 96494821 DQPZQAACSOEEQG-SNVBAGLBSA-N 235.331 1.599 0 40 BDAB CC(C)(O)Cn1cnc(-c2ccccc2)n1 98014302 ZXZKYBFGCZYYJX-UHFFFAOYSA-N 217.272 1.716 0 40 BDAB CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cnccn1)C2 248375709 BJOIJRZFUFKINJ-MVWJERBFSA-N 247.298 1.116 0 40 BDAB CC(=O)N1CCCCC[C@@H]2[C@@H]1CCN2C(C)=O 257292298 QKWBISRLEULOND-OLZOCXBDSA-N 238.331 1.398 0 40 BDAB CO[C@@H]1CC[C@@H](NC(=O)c2ccc(C)cc2)[C@H]1O 257243567 IHOOJETUSJNCHD-JHJVBQTASA-N 249.310 1.263 0 40 BDAB O=S1(=O)CCNCC[C@@H]1c1cccs1 618254154 FQPDOGNNSYOCCM-SECBINFHSA-N 231.342 1.197 0 40 BDAB COc1ccc2[nH]c(O)c(C)c(=O)c2c1 144989212 KDEVMYLHZWJJRB-UHFFFAOYSA-N 205.213 1.551 0 40 BDAB CCC(C)(C)NC(=O)c1nc2nccc(C)n2n1 42137599 HZLRWRDJMJROSM-UHFFFAOYSA-N 247.302 1.351 0 40 BDAB CCCc1noc(CCC(=O)OCC)n1 47844039 HYBGBUYABWBKDI-UHFFFAOYSA-N 212.249 1.518 0 40 BDAB in-vitro N=C1N=C2CCC(c3ccccc3)=NN2CN1 68606211 GLCMMOFQQSCQBE-UHFFFAOYSA-N 227.271 1.380 0 40 BDAB CC(C)NCc1cc2c([nH]c1=O)CCCC2 82674925 MYMOUIGOYLFNSR-UHFFFAOYSA-N 220.316 1.752 0 40 BDAB CCNC(=O)NC[C@@H](C)Oc1ccccc1F 96431318 AIZODUADLPDSLQ-SECBINFHSA-N 240.278 1.912 0 40 BDAB COC[C@@H](C)N[C@@H]1CCCC[C@@H]1OC 4011299 YATGIAFCGMOEFX-MXWKQRLJSA-N 201.310 1.569 0 40 BDAB COC(=O)CCNC(=O)C[C@H](C)C(C)(C)C 84636772 YYJDVLOMCMPIFM-VIFPVBQESA-N 229.320 1.738 0 40 BDAB COCCN1CCC(c2cnn(C)c2)CC1 97203346 VAXLBMWYQFZUBF-UHFFFAOYSA-N 223.320 1.246 0 40 BDAB Cn1cc(Cl)c(C(=O)N2CCCC2)n1 994486 XQYKVFOSDABNKJ-UHFFFAOYSA-N 213.668 1.310 0 40 BDAB OCC[C@@]1(c2ccccc2)CCCNC1 202504002 YWKLNDMEOVIVGW-ZDUSSCGKSA-N 205.301 1.690 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@@H]2CO)cc1 3100390 OPROHGJHWPWBHY-CYBMUJFWSA-N 233.311 1.982 0 40 BDAB COC(=O)[C@@]1(C)NCCc2c1[nH]c1ccccc21 31438667 SKAHIUROFYZNQA-AWEZNQCLSA-N 244.294 1.702 0 40 BDAB COc1ccc(C[C@@H](N)C(=O)OC(C)C)cc1 5963052 YTYXUUPZGLLBET-GFCCVEGCSA-N 237.299 1.517 0 40 BDAB COCCCNC(=O)c1ccc(N)cc1 12403782 UILREOOQIPNIRN-UHFFFAOYSA-N 208.261 1.035 0 40 BDAB CCc1nn(C)c(C(=O)O)c1Br 14985147 LFPRWNRZQORQRI-UHFFFAOYSA-N 233.065 1.443 0 40 BDAB CC/C=C(\CC(=O)OCC)C(=O)OCC 16999405 WNUOYQORLGSZHD-VQHVLOKHSA-N 214.261 1.839 0 40 BDAB O=c1[nH]c(CN2CCCCC2)ccc1O 17105788 DFWKEKUAHFGSFZ-UHFFFAOYSA-N 208.261 1.066 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1 18045454 GAONUEUNHBLHPP-LFSVMHDDSA-N 239.274 1.998 0 40 BDAB Nc1cccnc1N1CCCC[C@@H]1CCO 19261693 XPBIQHHLHPLVHS-SNVBAGLBSA-N 221.304 1.405 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1c1nc(N)cc(=O)[nH]1 19820078 VRKKQKHQKGHDDT-HTQZYQBOSA-N 222.292 1.119 0 40 BDAB CCN[C@H]1CCOC2(CCN(C)CC2)C1 205673364 CORASFOHUQMNPZ-NSHDSACASA-N 212.337 1.239 0 40 BDAB C/C=C/C1(CCCC)C(=O)NC(=O)NC1=O 1710384 WAMWJEORSQYEQD-GQCTYLIASA-N 224.260 1.105 0 40 BDAB C[C@@H](C(=O)O)N1CCN(Cc2ccccc2)CC1 19797819 GRSIIACAVNQLLI-LBPRGKRZSA-N 248.326 1.277 0 40 BDAB O=C(O)/C=C/c1ccc(N2CCCC2=O)cc1 12505141 SMWOSZUZMNXRKC-VMPITWQZSA-N 231.251 1.911 0 40 BDAB in-vitro COC(=O)CCNC(=O)c1ccccc1F 37975434 FRELQJBQUMTOBO-UHFFFAOYSA-N 225.219 1.119 0 40 BDAB COCCCNC(=O)c1ccc(F)c(F)c1F 28210558 SOYDVDZPRTXTAA-UHFFFAOYSA-N 247.216 1.870 0 40 BDAB OCCCN1CCc2c(F)cc(F)cc2C1 305197391 ZNTVUNQFHUVUQH-UHFFFAOYSA-N 227.254 1.705 0 40 BDAB NC[C@H]1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]12 257585195 CFGGBMREHKLJTB-XYYAHUGASA-N 220.291 1.462 0 40 BDAB Cc1nc(C)c(C(=O)N[C@@H]2COC[C@H]2F)s1 585298800 JXBSEXCWMHQZBF-HTQZYQBOSA-N 244.291 1.227 0 40 BDAB Cc1ccc(CNCc2nnc3ccccn23)o1 20185344 MEXGJTRVYUCZGV-UHFFFAOYSA-N 242.282 1.921 0 40 BDAB COCC(=O)Nc1cnc2c(cnn2C(C)C)c1 31496618 VVHHGWHSPZKZIH-UHFFFAOYSA-N 248.286 1.597 0 40 BDAB CC(=O)N[C@@H]1CC=C(N2CCCC2)CC1 100801555 WSVGFFKZSAQHCC-LLVKDONJSA-N 208.305 1.655 0 40 BDAB Nc1nc(NC2CCCCC2)c2nc[nH]c2n1 31819692 FWZTVJTUAQOYAW-UHFFFAOYSA-N 232.291 1.680 0 40 BDAB CNC(=O)Nc1ccc(NC(=O)NC)cc1 1601281 YNKFUFKMBLAHJZ-UHFFFAOYSA-N 222.248 1.189 0 40 BDAB CC(=O)N1c2ccccc2C(C)(C)[C@H]1O 1607602 DJMOOHAEAPUGNZ-LLVKDONJSA-N 205.257 1.649 0 40 BDAB CCN1CCC(Nc2cccnc2OC)CC1 37070443 JGGAXXGIRPKRTE-UHFFFAOYSA-N 235.331 1.986 0 40 BDAB CCCC[C@H]1CCC[C@@]12NC(=O)NC2=O 1665192 CREVDNMDTCQREG-GZMMTYOYSA-N 210.277 1.555 0 40 BDAB O=C(O)Cn1c(=O)ccc2ccccc21 1759560 SMIVRIBKXOJQBS-UHFFFAOYSA-N 203.197 1.086 0 40 BDAB CN1NC(=O)SC(=O)c2ccccc2C1=O 6375709 NPZWLZPWARGXSB-UHFFFAOYSA-N 236.252 1.270 0 40 BDAB Cc1ccnc(NC(=O)c2cnc(C)cn2)c1 21877300 RZGMJKBHDWQIGY-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB CC(C)N(CCNC(=O)C1CC1)C(C)C 54462807 JNNVOCBYUOLCIA-UHFFFAOYSA-N 212.337 1.631 0 40 BDAB COc1ccc(-c2noc(CCCN)n2)cc1 20268719 JVLQRBSCONPWCQ-UHFFFAOYSA-N 233.271 1.637 0 40 BDAB COC(=O)N[C@H]1C[C@@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 102320965 IUVLTZHVTWTPNI-HWUMTFDVSA-N 205.257 1.719 0 40 BDAB COCC1=NN(c2ccc(F)cc2)C(=O)C1 22126853 LSJZLKCCOPXTFM-UHFFFAOYSA-N 222.219 1.565 0 40 BDAB NCc1cccnc1OCC(F)(F)F 12481277 KUCFNEZLLQASNW-UHFFFAOYSA-N 206.167 1.481 0 40 BDAB in-vitro Cc1cc(NC(=O)Cc2c(C)noc2C)[nH]n1 47555295 MZHCKERILJCUCG-UHFFFAOYSA-N 234.259 1.504 0 40 BDAB CC(C)N1C(=O)CCc2cc(N)ccc21 106883422 AWCYCAKHUZWYHK-UHFFFAOYSA-N 204.273 1.956 0 40 BDAB CSCCC(=O)N[C@H](C)Cn1ccnc1 44934249 QVNBCKREDWWTEJ-SECBINFHSA-N 227.333 1.141 0 40 BDAB CC1CCN(C(=O)[C@H](C)N2CCCC2)CC1 32642344 JNXFJJKTJNRQGC-LBPRGKRZSA-N 224.348 1.729 0 40 BDAB Nc1cnccc1NC(=O)c1ccccc1 39187944 SZLOJKOWPMPOBH-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro CCS(=O)(=O)NCc1cccs1 6048766 ZWSVMPDBGRJNJW-UHFFFAOYSA-N 205.304 1.187 0 40 BDAB N[C@@H](Cc1c(F)cc(Cl)cc1F)C(=O)O 39712992 REISZCRPYFODIA-QMMMGPOBSA-N 235.617 1.573 0 40 BDAB COCCNC(=S)N[C@@H]1CCCC[C@H]1C 13822408 DBEVOLKDODSPSD-NXEZZACHSA-N 230.377 1.676 0 40 BDAB COc1cccc(C(=O)NCCCN(C)C)c1 4838799 KLPYTQCAMGXQKM-UHFFFAOYSA-N 236.315 1.377 0 40 BDAB CCSc1nc(-c2ccncc2)n[nH]1 18167458 VTRAVLNHAZKMKV-UHFFFAOYSA-N 206.274 1.979 0 40 BDAB Cc1csc([C@@H](C)NC(=O)[C@H]2CCCN2)n1 70651382 NXQIDQFBHKZODV-RKDXNWHRSA-N 239.344 1.381 0 40 BDAB COc1ccc(OC)c(CNC2CC2)c1 19255203 MXVSAODVABXUET-UHFFFAOYSA-N 207.273 1.956 0 40 BDAB in-vitro CCC1(C(=O)N[C@@H](C)C(=O)O)CCCC1 87315446 UFLWHXOLWJJTBP-QMMMGPOBSA-N 213.277 1.546 0 40 BDAB CCN(CC(F)(F)F)C(=O)[C@@H](C)n1cccn1 97263639 WTPFRROLUARIAC-MRVPVSSYSA-N 249.236 1.855 0 40 BDAB CCO[C@H]1CCCN(CCOC(=O)N(C)C)C1 97373622 AEIYACVPVXLORB-NSHDSACASA-N 244.335 1.186 0 40 BDAB c1cn2cnnc2c(N2C[C@@H]3CCCC[C@H]3C2)n1 95408695 ITFCPCYCCYICAH-QWRGUYRKSA-N 243.314 1.751 0 40 BDAB C/C(=C\C(=O)NCCC(=O)O)C(C)(C)C 95424231 PYWMCDCMXGBQPK-BQYQJAHWSA-N 213.277 1.570 0 40 BDAB NC(=O)C1(N[C@H]2C=CCCC2)CCCCC1 88545090 PLHTVEBGCBGSPI-NSHDSACASA-N 222.332 1.873 0 40 BDAB CN1CCCN(c2nc(C3CC3)ns2)CC1 89382481 FXWXBGYFXJDUNW-UHFFFAOYSA-N 238.360 1.557 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CO)c1cccnc1 39928055 XRVFQTLGKBKUFF-JTQLQIEISA-N 238.287 1.640 0 40 BDAB CN(C)C(=O)[C@H]1CCCN1C(=O)C1CCCC1 32904074 USHTUPUVIARXMP-LLVKDONJSA-N 238.331 1.256 0 40 BDAB CC(C)Cc1noc(CN2CCO[C@@H](C)C2)n1 42684110 GQEJWZSLSFCYKJ-JTQLQIEISA-N 239.319 1.489 0 40 BDAB COc1ccc2c(c1)CCC[C@@]21COCCN1 306145671 MXMDQXZXLXWSDW-CQSZACIVSA-N 233.311 1.847 0 40 BDAB O=C1OCC[C@@H]1Nc1ccc2c(c1)CCCO2 79030445 YLJLQFYCPCOALT-NSHDSACASA-N 233.267 1.739 0 40 BDAB COC(=O)c1cc(C=O)n2c1CCCC2 521399050 LCDQQIKYNLTSNL-UHFFFAOYSA-N 207.229 1.424 0 40 BDAB CO[C@H]1CN[C@H](c2nc3ccccc3n2C)C1 36895869 IQGFSCUPFDVPHW-KOLCDFICSA-N 231.299 1.623 0 40 BDAB Cc1ccc(Cc2c[nH]cn2)c(O)c1C(N)=O 33902076 QPFAPUXOXWCBEV-UHFFFAOYSA-N 231.255 1.113 0 40 BDAB in-vitro COC(=O)[C@]1(N)CC[C@@H]1c1ccccc1 225949670 QJFVJAHFPNSTBC-PWSUYJOCSA-N 205.257 1.435 0 40 BDAB O=C(S)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 227234648 PDSKMLNYBSZYBN-YTLHQDLWSA-N 200.259 1.190 0 40 BDAB CN1C(=O)C=C[C@@H]2C=Cc3cccnc3[C@@H]21 223812971 IRQBXFVTANFBKO-GXFFZTMASA-N 212.252 1.794 0 40 BDAB COc1cc(OC)cc([C@@H](O)CCN)c1 41225476 JSTIMMJXDYQGQZ-NSHDSACASA-N 211.261 1.086 0 40 BDAB Brc1cccc(OC2CNC2)c1 42769918 JBPIMCBLGQPQIO-UHFFFAOYSA-N 228.089 1.800 0 40 BDAB C[C@@H]1C[C@H](CO)N(Cc2ccccc2)C1 148446962 BYFBLBLWIKQDCW-DGCLKSJQSA-N 205.301 1.889 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)C[C@H]2C1 95707332 PEVWOQYGKPDJEW-IUCAKERBSA-N 225.288 1.832 0 40 BDAB CC[C@H]([C@H](N)C(C)(C)C)S(C)(=O)=O 96524916 ZFNBSYOTISBHDD-SFYZADRCSA-N 207.339 1.183 0 40 BDAB CCOC(=O)[C@@H]1CNc2ccc(OC)cc2C1 141605269 HXMJRPZZIHNHSG-JTQLQIEISA-N 235.283 1.843 0 40 BDAB CCOC(=O)C1[C@H]2COC(C)(C)OC[C@@H]12 98181764 QLLNCDORGAXPAQ-JVHMLUBASA-N 214.261 1.195 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)NCC(C)C)C(=O)OC 98063867 KLPMXYNKWISGBG-VHSXEESVSA-N 244.335 1.529 0 40 BDAB O=C(NC[C@H]1CO1)Nc1ccccc1Cl 95096885 YPIRVOPBXPNBQZ-ZETCQYMHSA-N 226.663 1.860 0 40 BDAB F[C@H]1CCNC[C@]12CCN(Cc1ccco1)C2 96241251 MQMYWDNJWFITHN-STQMWFEESA-N 238.306 1.803 0 40 BDAB CC1CCC(O)(CN[C@H](C(N)=O)C(C)C)CC1 96491669 DRTRRBWRMXCMID-AKJDGMEZSA-N 242.363 1.027 0 40 BDAB Cc1ncnc2c1CCN(CC1CC1)CC2 96058598 FTLUKPHNLVAWEF-UHFFFAOYSA-N 217.316 1.596 0 40 BDAB c1cnc(N2C[C@H]3C[C@H]2C[C@H]3OCC2CC2)nc1 247920924 CIKWQUNNGGEKEE-FRRDWIJNSA-N 245.326 1.870 0 40 BDAB CCC[C@H](C)N1C[C@@H](COC)O[C@H](C)C1 249280707 MQHUJUREPHNFRA-TUAOUCFPSA-N 215.337 1.911 0 40 BDAB O=C1CC[C@@H](C(F)(F)F)N1[C@@H]1CCCNC1 256049950 CBMYTNNYRJITJI-SFYZADRCSA-N 236.237 1.292 0 40 BDAB COC(=O)[C@@H](F)CN(C)C[C@H]1CC=CCC1 252487892 IDKRJUFWKAAYKA-QWRGUYRKSA-N 229.295 1.786 0 40 BDAB Cn1nc2c(c1NC(=O)COCC1CC1)CCC2 299282093 CDLJIFKIWLTGQJ-UHFFFAOYSA-N 249.314 1.274 0 40 BDAB CC(C)[C@@H](CO)N1C(=O)c2ccccc2C1=O 53994996 QWVWRQDPCGZVLT-LLVKDONJSA-N 233.267 1.300 0 40 BDAB c1cc2[nH]ncc2cc1O[C@@H]1CCCNC1 80442787 BQSDKFJPDIYXMH-LLVKDONJSA-N 217.272 1.694 0 40 BDAB in-vitro CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C 714571222 DQSUJASVQFYGKZ-IUCAKERBSA-N 214.309 1.461 0 40 BDAB CN[C]1Cc2cccc3nc(O)n(c23)C1 1560410223 OXBHYNOQAAYLOZ-UHFFFAOYSA-N 202.237 1.049 0 40 BDAB C/C=C/C[C@@]1(C(C)C)C(=O)N=C(S)NC1=O 5179222 SRABXPYYLYHQEQ-SNAWJCMRSA-N 240.328 1.537 0 40 BDAB C[C@@]12CCC3(CC(=O)[C@H]1CC[C@@H]2O)OCCO3 5641477 UQQVJLNEKYIZSZ-ADEWGFFLSA-N 240.299 1.260 0 40 BDAB NC(=O)[C@@H]1CCCN1C(=O)/C=C\c1ccccc1 12417506 MERXNPGGVHZRDJ-LAUAKBEESA-N 244.294 1.176 0 40 BDAB COC(OC)(OC)c1ccc(C=O)cc1 14628542 JHFPTJYYDNLZIL-UHFFFAOYSA-N 210.229 1.549 0 40 BDAB CCOc1ccc(OCC(=O)OC)cc1 15423311 BMWPJHWQLWAKBF-UHFFFAOYSA-N 210.229 1.637 0 40 BDAB Cc1cc2[nH]c3c(=O)[nH]ncc3c2s1 15932409 KKAGMEDPLGPWRL-UHFFFAOYSA-N 205.242 1.774 0 40 BDAB COc1ccc([C@@H](NN)C(F)(F)F)cc1 161780712 BQIJKWMVIYZUOL-MRVPVSSYSA-N 220.194 1.762 0 40 BDAB COC(=O)[C@]12[C@@H]3[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@H]([C@@H]12)C3(F)F 169795886 HZUCKQVPGJAKGK-SJNRCZMFSA-N 226.222 1.553 0 40 BDAB CCc1cccc(C)c1CNC(=S)NN 1775966771 YFZAXANXSKQRHH-UHFFFAOYSA-N 223.345 1.395 0 40 BDAB OCCC12C[C@H]3C[C@@H](CC(CO)(C3)C1)C2 101043279 PJLNWKFKZCTHHO-OKZRHMCRSA-N 210.317 1.948 0 40 BDAB CCONC(=O)c1ccn(-c2ccc(F)cc2)n1 40088881 MVSYCYJNMWWIAJ-UHFFFAOYSA-N 249.245 1.693 0 40 BDAB Cc1n[nH]c(=O)c(C(=O)Nc2ccccc2)c1C 40088038 XLKYLKQNUPZAJQ-UHFFFAOYSA-N 243.266 1.639 0 40 BDAB O=C(O)Cc1cc(-c2ccccc2)on1 20270411 FMDCMDNXXSWGCB-UHFFFAOYSA-N 203.197 1.969 0 40 BDAB in-vitro CCn1ccnc1S[C@@H]1C[C@@H](C)OC1=O 40485702 NSDYLTXUJMNHDH-HTQZYQBOSA-N 226.301 1.699 0 40 BDAB O=C(O)[C@@H]1CCN(c2cccc(F)c2)C1 20357892 GLBREGGOOWJRED-MRVPVSSYSA-N 209.220 1.737 0 40 BDAB Nc1ncn(C(=O)c2ccc(Cl)cc2)n1 206144 IQEKHDRZPQBDSI-UHFFFAOYSA-N 222.635 1.202 0 40 BDAB O=C(NC[C@]1(O)CCSC1)C1CCCCC1 82966653 OLJOJQNSVIHWPQ-GFCCVEGCSA-N 243.372 1.551 0 40 BDAB Cc1ccccc1NC(=O)[C@@H]1CSCN1 19471380 OSDHABKDRIPBHO-JTQLQIEISA-N 222.313 1.596 0 40 BDAB in-vitro O=S(=O)(c1cccc(CO)c1)C(F)(F)F 91252536 WWMBYRXFWHZGDQ-UHFFFAOYSA-N 240.202 1.472 0 40 BDAB C=CC(=O)Nc1ccc(-n2ccnc2C)nc1 37001660 XWTNMJAGMWPQCG-UHFFFAOYSA-N 228.255 1.700 0 40 BDAB CC(=O)Oc1ccc(CO)cc1OC(C)=O 1582878 ITZGFBXNXYRFCU-UHFFFAOYSA-N 224.212 1.030 0 40 BDAB CCOc1cc(C(=O)O)cc(Cl)n1 1673091 BQYNRDNXUDHSHD-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB CCCC1(CCC)OC[C@@H](COC(N)=O)O1 2046182 COASXTPHHNTBJA-SECBINFHSA-N 231.292 1.794 0 40 BDAB COCCN1CCC(N2CCCC2)CC1 51925347 TVPJGCSPZUCTER-UHFFFAOYSA-N 212.337 1.193 0 40 BDAB COc1ccc(C(=O)N2CCCC[C@@H]2CO)cc1 3100404 QKNFPGPCCKDRNY-GFCCVEGCSA-N 249.310 1.682 0 40 BDAB COC(=O)[C@@H]1CC[C@@H](C(=O)O)C1(C)C 3172356 GUWTYPYGDNFFPO-BQBZGAKWSA-N 200.234 1.296 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@@H](N)C1 41028240 IDSVVYHDAKKHTM-LLVKDONJSA-N 218.300 1.558 0 40 BDAB Cn1nnnc1NC/C=C/c1ccc(Cl)cc1 7602369 WVXFLXJQOXDIQM-NSCUHMNNSA-N 249.705 1.989 0 40 BDAB O=c1[nH]cnc2nn(Cc3ccccc3)cc12 8381364 PVDBERHBFRIAEW-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB COc1ccc(COc2nnc(S)o2)cc1 8731378 JCJCBAFECAWXGD-UHFFFAOYSA-N 238.268 1.946 0 40 BDAB NS(=O)(=O)c1cc2ccccc2s1 26569868 UZMQSZBTFGHLAH-UHFFFAOYSA-N 213.283 1.549 0 40 BDAB in-vitro O=C(O)[C@@H]1CNC[C@@H]1c1cccc(Cl)c1 56958668 BJGWYFRCQPUPCO-NXEZZACHSA-N 225.675 1.728 0 40 BDAB Nc1n[nH]cc1C(=O)Nc1ccc(F)cc1 9238221 VFROZRVTHUQNPW-UHFFFAOYSA-N 220.207 1.383 0 40 BDAB Cc1ccoc1C(=O)Nc1ncccc1O 22264867 PAMXYAVRXQMBJO-UHFFFAOYSA-N 218.212 1.941 0 40 BDAB Cn1cc(CNc2ccccc2O)cn1 12394699 RDGFCUNCAFBUHE-UHFFFAOYSA-N 203.245 1.738 0 40 BDAB COC(=O)[C@H](C)Oc1ccccc1OC 1459104 LUHNVBLQLUWKGK-QMMMGPOBSA-N 210.229 1.636 0 40 BDAB O=C(COc1ccccc1CO)NCC1CC1 20032736 WTJHBOHISZBABI-UHFFFAOYSA-N 235.283 1.084 0 40 BDAB CCOc1ncc(-n2cccn2)cc1N 58041630 OMGCYYHTTYIFLN-UHFFFAOYSA-N 204.233 1.248 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)C=C(C)C)C(=O)OC 69179469 WDAUIIWFZOYHFF-KOLCDFICSA-N 227.304 1.657 0 40 BDAB OCc1cc(-c2ccc3[nH]ncc3c2)on1 63539963 FISNDZKRNXBCLC-UHFFFAOYSA-N 215.212 1.710 0 40 BDAB C[C@H]1CN(c2cc(S)ncn2)C[C@@H](C)O1 26440844 BFTQLASHOZWZSH-OCAPTIKFSA-N 225.317 1.379 0 40 BDAB CS[C@@H]1CCC[C@@H]1N(C)C(=O)CCCN 97019185 RVUVDZGWPBUKQR-VHSXEESVSA-N 230.377 1.468 0 40 BDAB CCOC(=O)NCCC(=O)OC[C@@H]1C[C@@H]1C 84794410 WZYPBDGDYUEEQW-IUCAKERBSA-N 229.276 1.322 0 40 BDAB CCOC(=O)CSCc1nc(C2CC2)n[nH]1 95457232 FYQRBVUSNHPRQM-UHFFFAOYSA-N 241.316 1.478 0 40 BDAB COc1cccc([C@H]2C[C@@]2(CN)CO)c1OC 62713532 ZQDVKYSRTMLCHK-ZWNOBZJWSA-N 237.299 1.129 0 40 BDAB COc1cccc(F)c1C(=O)NCCC(=O)O 88079692 GCMUOZZXCWJKSC-UHFFFAOYSA-N 241.218 1.039 0 40 BDAB CN(C)C1CCN(C(=O)OC(C)(C)C)CC1 22008314 DOMCYLWSTZEWTQ-UHFFFAOYSA-N 228.336 1.948 0 40 BDAB O=C(/C=C/c1ccco1)NCC(F)(F)F 38488677 PVRRGRWLEKVVTO-ONEGZZNKSA-N 219.162 1.971 0 40 BDAB Cn1ccc(NC(=O)CC(C)(C)CC(=O)O)n1 61826465 UQCKYPIVKLPERS-UHFFFAOYSA-N 239.275 1.250 0 40 BDAB CCOC(=O)[C@H]1C[C@@H](O)c2ccccc2O1 503851016 CIPIWXNIUAXRBO-MWLCHTKSSA-N 222.240 1.434 0 40 BDAB in-vitro O=C1CCN2CCc3ccccc3[C@H]2C1 34180513 PFCXSNACHOIUGM-CYBMUJFWSA-N 201.269 1.949 0 40 BDAB COCCC(=O)N1CCC[C@H]1c1nccc(C)n1 72350822 BMFCYSPJUVPNEZ-NSHDSACASA-N 249.314 1.485 0 40 BDAB CC(C)[C@H](CO)CC[C@](C)(O)[C@H](O)C(C)C 3845877 JHCIOLXJEDAKNO-XQQFMLRXSA-N 232.364 1.799 0 40 BDAB biogenic CC(C)C(=O)N1CCC[C@@H](c2ccncn2)C1 72344669 OOSVBOMDQMTZRS-LLVKDONJSA-N 233.315 1.839 0 40 BDAB COc1ccc(-c2cnc(N)[nH]2)cc1OC 31891163 UVADNQLAIFRWHT-UHFFFAOYSA-N 219.244 1.676 0 40 BDAB COCc1noc([C@@H]2Cc3ccccc3O2)n1 78774870 BRQDCMXAOJJJFZ-JTQLQIEISA-N 232.239 1.892 0 40 BDAB CNC(=O)[C@@H](C)Cn1cc(Br)cn1 32648368 YOIRCTYXRCKFPO-LURJTMIESA-N 246.108 1.028 0 40 BDAB COC(=O)COc1ccc(OC)cc1C(C)=O 39648291 HJHUOXNWHIGAEN-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB Cc1cc(N2CCC(O)CC2)nc(NC2CC2)n1 79438716 JSBPCBUSZWEUOJ-UHFFFAOYSA-N 248.330 1.320 0 40 BDAB C[C@@H]1C[C@@H](OC(=O)COC2CCCC2)C(=O)O1 61551780 ANDJKRYSMKNNDN-PSASIEDQSA-N 242.271 1.193 0 40 BDAB C[C@H]1CN(C(=O)Cc2ccccc2F)CCO1 32863443 XWPKAJFZMXKOGE-JTQLQIEISA-N 237.274 1.616 0 40 BDAB Cc1ccc(C2=NO[C@@](C)(C(=O)O)C2)cc1 71980990 JCLDOMZBSISNTM-GFCCVEGCSA-N 219.240 1.963 0 40 BDAB CC(=O)N(C(C)C)[C@@H]1CCCC[C@H]1NCCO 79416548 UECAOWQKLNMXRT-CHWSQXEVSA-N 242.363 1.136 0 40 BDAB CCOC(=O)/C=C/c1cncc(OC)c1 84818032 BSZWXWCGDWWUSX-SNAWJCMRSA-N 207.229 1.667 0 40 BDAB C[C@@H]1Cc2c(nc(=O)n(-c3ccccc3)c2N)O1 44787390 PVKIDSYPUUJHMJ-MRVPVSSYSA-N 243.266 1.138 0 40 BDAB CCNc1n[nH]c(NC(C)C)nc1=S 41104957 LIYCODDYQRVCNR-UHFFFAOYSA-N 213.310 1.786 0 40 BDAB CC(C)NC(=O)c1cc(N)c(N)cc1Cl 225728487 YQVGMHQOYVQHCE-UHFFFAOYSA-N 227.695 1.643 0 40 BDAB O=C(Cc1ccccc1)NCc1ccc[nH]1 41535602 RNJXVMJXBCGCPB-UHFFFAOYSA-N 214.268 1.874 0 40 BDAB CCc1ccccc1C[C@@H](C(=O)O)N(C)C 225142422 SLNUZJKVTINGKX-LBPRGKRZSA-N 221.300 1.806 0 40 BDAB COc1cc(CO)c(OCC2CC2)c(CO)c1 97238116 KCVDFOGMVASTLU-UHFFFAOYSA-N 238.283 1.469 0 40 BDAB COC(=O)c1cc(Cl)cc2[nH]c(=O)[nH]c12 238359295 KKUVQJCHSLUYEQ-UHFFFAOYSA-N 226.619 1.296 0 40 BDAB C[C@H](O)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238855883 TVHFAMBAPYXUCM-AXTSPUMRSA-N 227.304 1.623 0 40 BDAB CN(C)C(=O)N1C[C@@H]2CNc3ccccc3[C@H]2C1 96058361 PLODQNMYDFWRCZ-JQWIXIFHSA-N 245.326 1.809 0 40 BDAB CC(C)(C)CNC[C@H]1Cn2ccnc2CO1 96269266 ZPSCXIGOTQSIKF-JTQLQIEISA-N 223.320 1.418 0 40 BDAB biogenic,in-vitro CCCn1cc(CNCc2cnn(CC)c2)cn1 256054082 UWNUMVDKQCPSAC-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB CO[C@H](C(=O)Nc1nccc(C)n1)C1CC1 252484058 FNBVMKJHHIJHHB-VIFPVBQESA-N 221.260 1.149 0 40 BDAB Cc1nc(O)cc([C@H]2COCCN2CC2CC2)n1 257277052 NWGLGGJFDVGDLE-GFCCVEGCSA-N 249.314 1.274 0 40 BDAB Cc1oncc1C(=O)NCC[C@@H](O)C(C)(C)C 96025956 XZTKCANKJPVRTQ-SNVBAGLBSA-N 240.303 1.510 0 40 BDAB O=C(C[C@H]1CCCO1)NCC(F)(F)F 46786906 PTGIEKNKIHTYOQ-ZCFIWIBFSA-N 211.183 1.234 0 40 BDAB CCN(C[C@H](C)O)C(=O)Nc1ccncc1 58046403 YDIBLPPYBUDHKV-VIFPVBQESA-N 223.276 1.316 0 40 BDAB O=C(c1ccco1)N1CCC[C@@H]1CN1CCCC1 66945652 QQCUTZXXQHMLGO-GFCCVEGCSA-N 248.326 1.980 0 40 BDAB CCCN1C[C@@H](O)CC2(CCOCC2)C1 880590480 ZIUWPPJNBRTCEV-NSHDSACASA-N 213.321 1.260 0 40 BDAB CC(C)c1nsc(N[C@H]2CCN(C)C2=O)n1 89893722 MEPUMPZWRBZFQM-ZETCQYMHSA-N 240.332 1.304 0 40 BDAB CN1CC[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1 95347669 ZYSHANRYTYMJTR-GHMZBOCLSA-N 240.347 1.948 0 40 BDAB CCOC(=O)CC(=O)c1ccc(O)cc1 36719635 QEQMMCZMNDJJFX-UHFFFAOYSA-N 208.213 1.528 0 40 BDAB CS(=O)(=O)NCC1(c2ccsc2)CC1 1888901202 RMAVQWGSPYJALS-UHFFFAOYSA-N 231.342 1.329 0 40 BDAB CCn1cc(C(=O)N2CCCC[C@@H]2C)c(N)n1 1548919411 RFFIUDAPXZYONW-VIFPVBQESA-N 236.319 1.500 0 40 BDAB O=C(NC1CCCC1)C(=O)NC1CCCC1 5494810 QHAGCIWGPPAFNY-UHFFFAOYSA-N 224.304 1.104 0 40 BDAB COc1ccccc1CN1CCC[C@H](CN)C1 11888376 NDMLOMNKVNVUMR-GFCCVEGCSA-N 234.343 1.866 0 40 BDAB COC(=O)c1ccc(F)c(NC(C)=O)c1 12972825 XEMKMVIDNQNJDL-UHFFFAOYSA-N 211.192 1.571 0 40 BDAB Oc1ccc(I)nc1 14982916 UVNPCRNIHOCXEA-UHFFFAOYSA-N 220.997 1.392 0 40 BDAB in-vitro CC[C@@H](CO)NC(=O)CCc1ccccc1 16611341 HGRIJPAYACXQQU-LBPRGKRZSA-N 221.300 1.506 0 40 BDAB COc1cccc(/C=C\C=C(C(=O)O)C(=O)O)c1 16698171 MGLHHXROZCJFQL-HYXAFXHYSA-N 248.234 1.804 0 40 BDAB CO[C@H](CNC(=O)c1ccco1)c1ccco1 206856829 XSEHGNMEYZYESC-LLVKDONJSA-N 235.239 1.990 0 40 BDAB CCNC(=O)Nc1nc2ccccc2[nH]1 13283556 XEISFTZDRRYOFW-UHFFFAOYSA-N 204.233 1.704 0 40 BDAB CCc1nc(CSc2n[nH]c(N)n2)cs1 37022736 CJJKGGYRUQFYPL-UHFFFAOYSA-N 241.345 1.698 0 40 BDAB Cc1nc(C(=O)N2CC[C@@H](CF)C2)ccc1F 2086923627 PGPBDWFJWWTXCJ-VIFPVBQESA-N 240.253 1.961 0 40 BDAB CCn1ccn(-c2cccc(F)c2)c(=O)c1=O 2086945959 WBPWZWLZMRGCPV-UHFFFAOYSA-N 234.230 1.158 0 40 BDAB CCCCC(=O)NCc1ccnc(N(C)C)n1 206727589 MJPISYAPERLPOL-UHFFFAOYSA-N 236.319 1.349 0 40 BDAB COCC(=O)N[C@@H](C)c1cccc(F)c1 40160977 XEPZCNRKVINSDV-QMMMGPOBSA-N 211.236 1.649 0 40 BDAB CN(C)C(=O)CNCc1ccc(F)cc1 20052291 DYMVROAXYCTCDB-UHFFFAOYSA-N 210.252 1.004 0 40 BDAB COC(=O)c1cccc(NC(=O)C2CC2)c1 143471 AXXKXDPBLILYAG-UHFFFAOYSA-N 219.240 1.822 0 40 BDAB Cc1ncsc1C(=O)NC[C@H]1CCCO1 40529610 CKQZYHKSXAINCB-MRVPVSSYSA-N 226.301 1.360 0 40 BDAB C[C@H]1COCCN1C(=O)COc1ccccc1 40634079 RSWNBXOASHLVIS-NSHDSACASA-N 235.283 1.313 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1ccncc1 17585468 HMWSDABHDNLFNF-UHFFFAOYSA-N 231.255 1.868 0 40 BDAB C[C@@H]1S[C@H](c2ccccc2)C(=O)NC1=O 1751581 HIUAEJHJXCQLRC-IONNQARKSA-N 221.281 1.506 0 40 BDAB COc1ncnc2sc(C(=O)O)c(C)c12 2477320 CUEGZHIACBNGTR-UHFFFAOYSA-N 224.241 1.707 0 40 BDAB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1c1nccs1 3913172 BJRMROHFZNCHNQ-SPJNRGJMSA-N 248.307 1.679 0 40 BDAB Cn1cc(C(=O)NCCCc2ccccc2)cn1 21184922 UXAFHYQIJIYBJK-UHFFFAOYSA-N 243.310 1.783 0 40 BDAB CCCN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 32667827 YZMLAAQLHQDKOK-WDEREUQCSA-N 210.321 1.197 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccc(Cl)s1 100490049 PRBFOJLTYZLZGW-UHFFFAOYSA-N 246.671 1.716 0 40 BDAB COC(=O)[C@@H](N)Cc1ccccc1Cl 57496989 BSFAOUNWBLVIKZ-VIFPVBQESA-N 213.664 1.383 0 40 BDAB Cc1cc(NC(=O)CCn2ccnc2)no1 46437802 ZKMZNYUQBZCVCS-UHFFFAOYSA-N 220.232 1.208 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)Nc1ccncc1 46465089 NULBOXDOAWADGX-SNVBAGLBSA-N 245.286 1.488 0 40 BDAB Cc1c(C(=O)N[C@@H](C)Cc2ccco2)cnn1C 33209159 PWQWDXSEMVLJGE-VIFPVBQESA-N 247.298 1.683 0 40 BDAB COC(=O)c1[nH]c2cccc(OC)c2c1NC=O 534181 CZGDIZNSTIZZJT-UHFFFAOYSA-N 248.238 1.531 0 40 BDAB C[C@@H]1CN(c2ncnc3cccc(F)c23)CCO1 54055867 AXNYPHRNYYZFLJ-SECBINFHSA-N 247.273 1.994 0 40 BDAB CN(CC1(O)CCCCC1)[C@H]1CCCC[C@@H]1O 134069805 RPODDEPOTXLBCZ-STQMWFEESA-N 241.375 1.917 0 40 BDAB COc1cnc(-c2ccccn2)nc1OC 3128583 NJXMUHFIJNTIMD-UHFFFAOYSA-N 217.228 1.556 0 40 BDAB c1cc(-c2n[nH]c3c2[C@@H]2CC[C@@H](C3)N2)ccn1 110751301 XYZDUXHRURFAGI-UWVGGRQHSA-N 226.283 1.821 0 40 BDAB CCCNC(=O)CN(C)Cc1ccccc1C 42977150 CWRHURMBDLOMJM-UHFFFAOYSA-N 234.343 1.953 0 40 BDAB COC(=O)c1[nH]c2cc(C)ccc2c1N 110789192 KEBFELQWJLMOPP-UHFFFAOYSA-N 204.229 1.845 0 40 BDAB CC(C)C(=O)Nc1ccc(-n2cccn2)nc1 12540257 NZQHTAKOAXETFT-UHFFFAOYSA-N 230.271 1.862 0 40 BDAB CCC(=O)Nc1ccc2c(c1)sc(=O)n2C 21648250 DTAHWTOZUSPGJH-UHFFFAOYSA-N 236.296 1.949 0 40 BDAB CCCn1cc(CNCc2ccnn2C)cn1 116913361 NEOZFUAIWGTLGI-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB COc1ccc(C=O)cc1OCCCO 48022261 NFZMBWMQPCZOJM-UHFFFAOYSA-N 210.229 1.269 0 40 BDAB COC(=O)c1cnc(/C=C/c2ccnn2C)s1 58216284 PYQSXKLILZZQKB-ONEGZZNKSA-N 249.295 1.834 0 40 BDAB CC(C)C[C@H](C)N(C)C[C@H](O)CN1CCCC1 48366630 DETCWKVGBDEISD-KBPBESRZSA-N 242.407 1.810 0 40 BDAB COC(=O)c1cc(OC)c2c(c1)OCCO2 12878651 ZJZGJCCWVJTNBK-UHFFFAOYSA-N 224.212 1.253 0 40 BDAB CCN(CC)C(=O)c1ccc2c(c1)OCC(=O)N2 12850979 BFJMXBHWBICJBO-UHFFFAOYSA-N 248.282 1.500 0 40 BDAB C[C@@H]1CN(CCc2ccncc2)[C@H](C)CO1 69490681 FJNHWCPRAHWMHH-VXGBXAGGSA-N 220.316 1.733 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1cccn1 12978365 PRAMGYCELZRWDF-QWRGUYRKSA-N 221.304 1.578 0 40 BDAB Cn1ccc(NC(=O)c2cccs2)n1 12988414 GEKXADMWOWHQKP-UHFFFAOYSA-N 207.258 1.734 0 40 BDAB CCC[C@@H]1NC(=O)c2ccccc2NC1=O 13686549 YRZYWXFHHSFFPA-JTQLQIEISA-N 218.256 1.537 0 40 BDAB O=c1[nH]c(NCc2ccco2)nc2c1CCC2 5009582 MEBDQNCPTKBTBS-UHFFFAOYSA-N 231.255 1.464 0 40 BDAB C[C@]1(CC(=O)O)Sc2ccccc2NC1=O 6183893 LAJHCUIQVHOKGD-LLVKDONJSA-N 237.280 1.964 0 40 BDAB CNC(=O)c1sccc1-n1cccc1 6179176 BZLBHTVSVNKAJO-UHFFFAOYSA-N 206.270 1.898 0 40 BDAB O=C(CN1CCCC1)NC1CCCCCC1 14193483 YMUVOQGBLGMLHY-UHFFFAOYSA-N 224.348 1.921 0 40 BDAB C[C@H]1CN([C@]23CNC[C@@]24CCC[C@@H]43)C[C@@H](C)O1 110748339 UERGXCPSVLJPPD-VJTDZRGJSA-N 236.359 1.238 0 40 BDAB COC(=O)c1cccc(O[C@@H]2CCNC2)c1 14632185 LADDVOFIZGVTHO-LLVKDONJSA-N 221.256 1.214 0 40 BDAB CCCn1c(=O)oc(=O)c2ccc(C)nc21 66323248 CPDARBAVHVULKD-UHFFFAOYSA-N 220.228 1.068 0 40 BDAB O=C(O)CCCn1nc(-c2ccco2)ccc1=O 61957843 GAZVSXHCYJWGRJ-UHFFFAOYSA-N 248.238 1.368 0 40 BDAB C[C@@H](C1CN(C(=O)OC(C)(C)C)C1)[C@@H](C)N 406678240 VLHJLWDYGWGLFE-RKDXNWHRSA-N 228.336 1.837 0 40 BDAB Cc1nc(C)c(-c2cccc(C(=O)O)n2)[nH]1 74111913 YXTUMXBNNWHUDE-UHFFFAOYSA-N 217.228 1.787 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)[C@H](C)Cc1ccccc1 95970359 SZKJSCXJBNZRNA-MNOVXSKESA-N 249.310 1.845 0 40 BDAB COC(=O)CN1c2ccccc2OC[C@@H]1C 78950539 CZFGDXBTKCYYIZ-VIFPVBQESA-N 221.256 1.447 0 40 BDAB COc1cccc([C@H]2CCCN2CCC(N)=O)c1 9903211 NQOSMWZZOJIQPW-CYBMUJFWSA-N 248.326 1.708 0 40 BDAB CCCC[C@@H](CC)CC(=O)Nc1nnn[nH]1 75140462 DNCZNYJRBPGZRM-MRVPVSSYSA-N 225.296 1.745 0 40 BDAB COC(=O)CSc1ccccc1NC(C)=O 408528836 WYGKCNASMSYWCU-UHFFFAOYSA-N 239.296 1.910 0 40 BDAB CCCCCNC(=O)NCc1cc(CC)n[nH]1 69974575 MRKYQGKIUDDUJI-UHFFFAOYSA-N 238.335 1.962 0 40 BDAB Cc1ccc2c(c1)C(=O)O[C@H](C(=O)O)C2 125200483 VXXNYUSPRHLELM-VIFPVBQESA-N 206.197 1.161 0 40 BDAB C[C@H](CC(=O)O)c1ccc(C(=O)O)cc1 3846371 VVMXEDDTMMULIZ-SSDOTTSWSA-N 208.213 1.963 0 40 BDAB biogenic CC(C)C(=O)N(C)C[C@@H]1COc2ccccc2O1 32966901 OCTAOWOAAIPZPL-LLVKDONJSA-N 249.310 1.941 0 40 BDAB CC(C)COc1cccc(CNCCN)c1 72226466 RKQHSDZRBRKPBP-UHFFFAOYSA-N 222.332 1.770 0 40 BDAB COc1c(-c2ccccc2)c(C(=O)O)nn1C 218296641 ZIISWWNAQIPJLQ-UHFFFAOYSA-N 232.239 1.794 0 40 BDAB CN1CCC[C@@H](c2cccc(CCC(N)=O)n2)C1 72382827 MSRLADFHGGCKBK-LLVKDONJSA-N 247.342 1.309 0 40 BDAB Cc1ccccc1[C@@](C)(CO)N1CCOCC1 70453408 TYKBWVYDHMWKMJ-CQSZACIVSA-N 235.327 1.535 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)nn2C)cc1F 72338264 USJJZDWFFLFURO-UHFFFAOYSA-N 248.261 1.702 0 40 BDAB CC(=O)Cc1ccc(S(C)(=O)=O)cc1 63022991 YWQOZTXVLHNXQX-UHFFFAOYSA-N 212.270 1.222 0 40 BDAB CC(=O)N1CCC[C@@H]1c1nccnc1Cl 72343892 NSYJRTHFLABMEW-MRVPVSSYSA-N 225.679 1.813 0 40 BDAB CN(CC(N)=O)Cc1ccccc1C(F)(F)F 43647379 WFECBYMIQOIGDD-UHFFFAOYSA-N 246.232 1.623 0 40 BDAB CN(C)[C@H]1CCCC[C@@H]1N(CCO)C1CC1 79423132 SQUWYBOMJCWVLV-STQMWFEESA-N 226.364 1.316 0 40 BDAB COc1ccc(CCN[C@@H]2CCCNC2)cc1 43323982 OPGHXKVZVJJUIO-CYBMUJFWSA-N 234.343 1.579 0 40 BDAB COC1(CNC(=O)C2CC2)CCSCC1 225592803 UYBYYHUFCYYIDY-UHFFFAOYSA-N 229.345 1.425 0 40 BDAB CCCc1c(C(=O)O)n[nH]c1Br 225808040 XGUVWTPHSOUXMC-UHFFFAOYSA-N 233.065 1.823 0 40 BDAB O=C(c1cnccn1)N1C[C@H]2CCCC[C@@H]2C1 89884816 FIJOFPGOYOSWRG-GHMZBOCLSA-N 231.299 1.739 0 40 BDAB CCOc1ccc(C[C@@H](OC)C(=O)O)cc1 225108440 UIKUNOGCPPBXDF-LLVKDONJSA-N 224.256 1.727 0 40 BDAB CC(C)(N)CNC(=O)c1ccc(Cl)o1 82241018 YICCXKXLDROZBB-UHFFFAOYSA-N 216.668 1.400 0 40 BDAB CC(=O)N1CCC(Cn2ncc(C)c2N)CC1 83351153 RCPBXHJDPIGQJL-UHFFFAOYSA-N 236.319 1.032 0 40 BDAB CC(=O)N1CCc2ncnc(C3CC3)c2CC1 96255128 WGMXFIGDDUDLOH-UHFFFAOYSA-N 231.299 1.301 0 40 BDAB Cc1ccc(CC(=O)N(C)C[C@@H](C)O)cc1O 97375938 VOUQTJBFAFDGTP-SNVBAGLBSA-N 237.299 1.082 0 40 BDAB Cc1cc(NC(=O)Nc2c(C)nn(C)c2C)no1 22357914 OQXWDPIKBYSJFP-UHFFFAOYSA-N 249.274 1.977 0 40 BDAB COc1ccc([C@@H](N)c2n[nH]c(C)n2)cc1OC 95533784 SWJLCZWUWUCROO-LLVKDONJSA-N 248.286 1.178 0 40 BDAB Nc1cc(F)c(I)cn1 95830250 LISISXJYGIZUEL-UHFFFAOYSA-N 238.003 1.408 0 40 BDAB C=CC(=O)N(CC(OC)OC)C1CCCCC1 91302244 WTOZETJMPWFUPP-UHFFFAOYSA-N 241.331 1.953 0 40 BDAB CCN1CCc2sc(CC(=O)O)cc2C1 96510417 RVCDISYRFRGLMB-UHFFFAOYSA-N 225.313 1.753 0 40 BDAB O=C(O)[C@@H]1CCc2[nH]nc(C3CC3)c2C1 95627229 TYEOMDHABVENDD-SSDOTTSWSA-N 206.245 1.477 0 40 BDAB CC(C)[C@@H]1C[C@@H]1C(=O)N(C)[C@@H]1CCCNC1 242548694 LTOJGMARRMZDEK-WOPDTQHZSA-N 224.348 1.489 0 40 BDAB CO[C@H]1CN[C@H](c2nc(O)c3ccccc3n2)C1 253536371 OYFVHHHKDBXZHN-KCJUWKMLSA-N 245.282 1.385 0 40 BDAB O=C(N1CCSCC1)N1CC[C@@H]1C(F)F 918699110 GDHVBLFYMDNRAG-SSDOTTSWSA-N 236.287 1.495 0 40 BDAB Cc1nc2ccccc2nc1O[C@H]1CCNC1 52099693 IRWOFEHJIIXBHL-JTQLQIEISA-N 229.283 1.679 0 40 BDAB O=C(N[C@@H]1CC12CC(O)C2)c1ccc(CF)cc1 888948757 NZLKBDZZLFDLNI-MBHSVXNSSA-N 249.285 1.799 0 40 BDAB CC[C@](C)(CCO)NCc1cccn1C 89942057 CWVZAQPZSQGTRX-GFCCVEGCSA-N 210.321 1.666 0 40 BDAB CC(C)Cn1ccn(CC2CC2)c(=O)c1=O 1888834728 MQTQHZSYGUFLRS-UHFFFAOYSA-N 222.288 1.076 0 40 BDAB Cc1cc(N2CCC(N)CC2)nc2nn(C)cc12 12398918 IRKMWXOJVVNCRO-UHFFFAOYSA-N 245.330 1.204 0 40 BDAB CN1CCC(N(C)C[C@H]2CCCNC2)CC1 19505607 DJNLEQIRDJCRKS-LBPRGKRZSA-N 225.380 1.012 0 40 BDAB COC[C@H](C)NC(=O)COc1ccc(F)cc1 19935095 YBUIURVLKCDLDN-VIFPVBQESA-N 241.262 1.356 0 40 BDAB CCOC(=O)c1ccc(C(=O)OCC)[nH]1 14684358 BBAIWNOMMNHPIZ-UHFFFAOYSA-N 211.217 1.368 0 40 BDAB Cc1nccc(N(C)Cc2ccc(N)nc2)n1 127121741 KNZXAZHRJSUIIZ-UHFFFAOYSA-N 229.287 1.399 0 40 BDAB CNC(=O)NC(=O)CNc1cccc(Cl)c1 12582864 OSXOBIZSPAFZSN-UHFFFAOYSA-N 241.678 1.208 0 40 BDAB COCCN(C)Cc1nc2ccccc2c(=O)[nH]1 24360457 LRKSEIXUUNTREF-UHFFFAOYSA-N 247.298 1.001 0 40 BDAB O=C1OCC[C@@H]1N1CCc2sccc2C1 28174225 GUZXYDWVRNSTCG-VIFPVBQESA-N 223.297 1.422 0 40 BDAB COCC(=O)NCCCOC1CCCC1 61256106 KVSDQAIZGFELAP-UHFFFAOYSA-N 215.293 1.098 0 40 BDAB CN1CC[C@H](c2ccccc2)[C@@H](CO)C1 95933255 PTRITADCAOWGKC-CHWSQXEVSA-N 205.301 1.714 0 40 BDAB COC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccn1 585319574 HBQFGUUVQCOPQF-FOSCPWQOSA-N 246.310 1.864 0 40 BDAB CCOC(=O)NC[C@@](C)(O)Cc1ccco1 206611145 WSWFBLCPDFDHRE-NSHDSACASA-N 227.260 1.319 0 40 BDAB CO[C@H](CNC(=O)c1ccoc1)c1ccco1 206861998 LTTAFQXUVHKGQD-LLVKDONJSA-N 235.239 1.990 0 40 BDAB CN(C)c1ccc(NC(=O)c2ccncc2)cn1 20375156 RHNURCZJUALECD-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB Cc1cc(C)cc(-n2ncc(C(=O)O)n2)c1 51174642 OEANOGVVKXTJBZ-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB in-vitro Cc1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)no1 100758 VAACXACXOCSPPL-YDRMRZIKSA-N 244.250 1.295 0 40 BDAB Nc1nc(CSCC(=O)O)nc2ccccc12 36970337 OPSWYGKIHTYDSZ-UHFFFAOYSA-N 249.295 1.530 0 40 BDAB in-vitro CCOc1cncc(NCc2ccnn2C)n1 91428384 WRTKIOUUXFVDTC-UHFFFAOYSA-N 233.275 1.221 0 40 BDAB COc1ccc(CCOC(C)=O)cc1OC 1732403 LBERRQIUXJLZNB-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB O=C(O)[C@H]1C[C@H](c2ccccc2)C(=O)O1 1753199 URLJMITWYUZHGP-RKDXNWHRSA-N 206.197 1.170 0 40 BDAB C[C@@H]1C[C@H]1CNS(=O)(=O)c1cccs1 32473108 IFKRFKMZFJWCFN-SFYZADRCSA-N 231.342 1.682 0 40 BDAB Cc1cc(-c2cn[nH]c2)nc(N2CCCC2)n1 32553324 CMXVNQAVOYNPEZ-UHFFFAOYSA-N 229.287 1.775 0 40 BDAB Cc1ccccc1NC(=O)NCCN1CC1 4775893 XJGRKLMNBUZKJE-UHFFFAOYSA-N 219.288 1.432 0 40 BDAB Cc1cc(C(=O)O)c(C)n1CCN1CCCC1 32919074 FXWGQVYAXZDDPC-UHFFFAOYSA-N 236.315 1.899 0 40 BDAB COC(=O)c1cnc(NC(=O)C2CCC2)s1 21864813 AKIOPJVJSPGSSX-UHFFFAOYSA-N 240.284 1.668 0 40 BDAB CCOc1ccc([C@H](O)CN)cc1OC 21949442 TYSLQHFYCCDHQF-SECBINFHSA-N 211.261 1.086 0 40 BDAB COc1cccc(N2CCC[C@H](N)C2)c1 33426948 PBCVDMFQFFJJSO-JTQLQIEISA-N 206.289 1.623 0 40 BDAB in-vitro C[C@@H]1C[C@H]1C(=O)Nc1nc2c(s1)COCC2 75442469 FODJUYCEWXMXHO-RNFRBKRXSA-N 238.312 1.810 0 40 BDAB Cc1cc2c(cc1N)=N[C@H](c1ccc(F)cc1)N=2 103533577 GBSWIUBSRXFJOX-CQSZACIVSA-N 241.269 1.668 0 40 BDAB Cc1nc(NCc2ccccc2)nc(N2N=N2)n1 51330916 CJKLTVMDICZJFW-UHFFFAOYSA-N 241.258 1.894 0 40 BDAB C[C@H]1CNCCN1Cc1cc(F)ccc1F 54374689 NXVDTYVPPZPWEA-VIFPVBQESA-N 226.270 1.759 0 40 BDAB COc1ccc(CN[C@@H]2CCOC2)c(OC)c1 76683743 CFGLOWRCWXUDSW-LLVKDONJSA-N 237.299 1.582 0 40 BDAB CC(C)Oc1ccc(C[C@@H](N)C(=O)O)cc1 25494311 DUHXDIDGFSUWJS-LLVKDONJSA-N 223.272 1.428 0 40 BDAB CC1(C)CN(Cc2nnsc2Cl)CCO1 35249196 AORAQPDOKCOQLG-UHFFFAOYSA-N 247.751 1.802 0 40 BDAB COc1cc(C)cc2c(=O)c(C(=O)O)cn(C)c12 64874699 MXVYZEYXUIFHPF-UHFFFAOYSA-N 247.250 1.554 0 40 BDAB C[C@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)[C@@H](C)CO1 45450024 KCVLDHCBPVOYAN-IUCAKERBSA-N 249.314 1.537 0 40 BDAB C[C@H]1CN(C(=O)CCc2ccccc2)CCO1 12926426 YCBWYBNQYOJTRF-LBPRGKRZSA-N 233.311 1.867 0 40 BDAB Cc1cc(C(=O)N2CCNC[C@@H]2C)ccc1F 63058209 UEHXEAXAFWTCRB-JTQLQIEISA-N 236.290 1.568 0 40 BDAB COC(=O)CCc1nc(-c2cccnc2)no1 69629118 YYIRDPZSUBZUFJ-UHFFFAOYSA-N 233.227 1.237 0 40 BDAB COc1ccc(NC(=O)CCn2ccnc2)cc1 8746683 CHQGKKKQRZIQNC-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB COC[C@H](C)NC(=O)c1sc(C)nc1C 65564726 RSAXMMQLMAJBDE-LURJTMIESA-N 228.317 1.525 0 40 BDAB O=C(c1cnccn1)N1CCCCCC1 5705248 JSKPSPAUGFSVPP-UHFFFAOYSA-N 205.261 1.493 0 40 BDAB CC1=C2CC[C@@]2(C)[C@@]23OC[C@@](C)(C=C2C1=O)[C@@H]3O 15166542 CKIYXOQTOZHRAN-GBJTYRQASA-N 246.306 1.762 0 40 BDAB CC(=O)N1NC(=O)C[C@@H](C)[C@H]1c1ccc(N)cc1 90629137 IBFVIPGCWFTIIL-OQPBUACISA-N 247.298 1.229 0 40 BDAB O=C(NCC[C@@H]1CCCCN1)C1CCCC1 19513779 BTCZEOJYGRSGJO-LBPRGKRZSA-N 224.348 1.825 0 40 BDAB COCCC(=O)Nc1ccccc1[S@](C)=O 83898023 UMANUBLNKMRWGL-MRXNPFEDSA-N 241.312 1.399 0 40 BDAB CCOCC(=O)N[C@@H]1CC(C)(C)OC1(C)C 97047101 LNMOWOHKGJDSKP-SECBINFHSA-N 229.320 1.485 0 40 BDAB C[C@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1CO 72291963 GFJULGYGNXOOKE-NXEZZACHSA-N 229.320 1.173 0 40 BDAB in-vitro CCC[C@@](C)(CO)NCc1cnn(C)c1 72289931 XFFBRRIMNUPVKU-NSHDSACASA-N 211.309 1.061 0 40 BDAB O=C1CC[C@H](C(=O)NC2CCCCCCC2)O1 84544054 WUYHQWQAXFVHSZ-LLVKDONJSA-N 239.315 1.921 0 40 BDAB Cc1ccc(-c2nnn[nH]2)c(N2CCCC2)n1 95212219 GPKWPJFSPGNQAX-UHFFFAOYSA-N 230.275 1.170 0 40 BDAB CN(C)c1ccc([C@H]2C[C@@]2(N)C(=O)O)cc1 62712798 LCNJMASTCXGUJM-PWSUYJOCSA-N 220.272 1.022 0 40 BDAB COc1cccc([C@@H](CN)N2CCCC2)c1 95483751 SNAJCUMTTLXNCP-CYBMUJFWSA-N 220.316 1.791 0 40 BDAB in-vitro O=C(NCCn1cccc1)c1ccc(Cl)cn1 75093083 VKPZNUNFPPKHON-UHFFFAOYSA-N 249.701 1.967 0 40 BDAB CCC(C)(C)NC(=O)N[C@H](C)COC 75093309 HPCLQTCHHWCIBT-MRVPVSSYSA-N 202.298 1.509 0 40 BDAB Cc1cccc(C(=O)N2CC[C@H](C(=O)O)C2)c1C 62117347 YCERMHJKIYZXLC-NSHDSACASA-N 247.294 1.850 0 40 BDAB CCOC(=O)c1c(N)cc(F)cc1F 37475344 UQVMTSBAMCLIPD-UHFFFAOYSA-N 201.172 1.724 0 40 BDAB OC[C@@H]1CCCN(c2nc3cccnc3s2)C1 409422638 IZUPZRAHXYUEQI-SECBINFHSA-N 249.339 1.900 0 40 BDAB CC1CCN(C(=O)COc2cccc(N)c2)CC1 36720717 BDTWOYWAONZMPR-UHFFFAOYSA-N 248.326 1.906 0 40 BDAB O=c1c2sccc2ncn1CC1CC1 122110205 NIOIBTLMWZMHNC-UHFFFAOYSA-N 206.270 1.868 0 40 BDAB CSCC[C@H](NCC(C)C)C(=O)O 37965632 YOGNWYNEGKALGZ-QMMMGPOBSA-N 205.323 1.438 0 40 BDAB CCOCC(=O)NC[C@](C)(O)c1cccs1 75872978 LKGSICAARHFJDB-NSHDSACASA-N 243.328 1.108 0 40 BDAB NC[C@H](N)c1cccc(Br)c1 35677129 SWWWAQPDPMNNLH-QMMMGPOBSA-N 215.094 1.408 0 40 BDAB C[C@H](Oc1cccc2c(=O)[nH]ccc12)C(=O)O 36690019 FMVZCHNNXNZHBS-ZETCQYMHSA-N 233.223 1.380 0 40 BDAB COc1cccc([C@@H](CO)N2CCOCC2)c1 70453142 AJBIJPQJBZBKHW-CYBMUJFWSA-N 237.299 1.061 0 40 BDAB CN(C(=O)[C@@H]1CCCN1)C1CCCCC1 35219146 WULJWLQUNKOTSJ-NSHDSACASA-N 210.321 1.530 0 40 BDAB COc1nsnc1-c1cccc(N)c1 72226413 VSMXTMKDCJVJJS-UHFFFAOYSA-N 207.258 1.796 0 40 BDAB COc1ccc([C@H](C)NC(=O)/C=C\C(=O)O)cc1 35683955 NEHSMUIUIPRZNW-FUOZMLNRSA-N 249.266 1.513 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCO1 36076077 RZSOQHCGAATZHS-QMMMGPOBSA-N 241.237 1.826 0 40 BDAB CC(=O)N1CCN(C(=O)C[C@H]2C=CCC2)CC1 32747720 FZFTZOJGJMPSPN-LBPRGKRZSA-N 236.315 1.033 0 40 BDAB CN(C)CC(=O)Nc1ccccc1OCC1CC1 131589743 XBNKEYURLHSQRE-UHFFFAOYSA-N 248.326 1.976 0 40 BDAB C[C@@H]1CCC[C@@H](NS(C)(=O)=O)[C@@H]1C 41864253 XDCSBWKUDNOBES-IWSPIJDZSA-N 205.323 1.360 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(C(F)(F)F)=NN[C@@H]2C1 228930315 CCEQDGINPQGZET-IYSWYEEDSA-N 234.221 1.882 0 40 BDAB O=C([C@@H]1CCCO1)N1CCO[C@H]2CCCC[C@@H]21 41194554 BZLHCYUKCYVCMG-SRVKXCTJSA-N 239.315 1.335 0 40 BDAB O=C(O)c1ccn(Cc2nccn2C(F)F)n1 80050755 PMWCEHJIYOERGA-UHFFFAOYSA-N 242.185 1.221 0 40 BDAB CCn1cnc2ccc(NC(C)=O)cc2c1=O 96191932 AQVULPJIJBSJDI-UHFFFAOYSA-N 231.255 1.375 0 40 BDAB O=c1cc(OCc2ccccc2)cn[nH]1 91366278 QVVRJHLMFGOKRK-UHFFFAOYSA-N 202.213 1.349 0 40 BDAB CC(C)c1cc(C(=O)NC2CC2)nc(N(C)C)n1 96101149 GQWLKOGYFJDDDK-UHFFFAOYSA-N 248.330 1.558 0 40 BDAB CCOC(=O)[C@H](N)C1CCC(F)(F)CC1 95774671 KQQNGTCKYDTLDL-MRVPVSSYSA-N 221.247 1.702 0 40 BDAB CO[C@H]1COC2(CCN(c3ncccn3)CC2)C1 96073298 NEJKVWJUEHPXFN-LLVKDONJSA-N 249.314 1.251 0 40 BDAB CCCCN(C)CCN[C@@H]1CCSC1 96477510 SANASNARJZULAQ-LLVKDONJSA-N 216.394 1.813 0 40 BDAB CS(=O)(=O)/C=C/c1ccccc1F 95095248 HFFJRSOQZUTAPC-VOTSOKGWSA-N 200.234 1.841 0 40 BDAB CCOc1ccc(C)cc1CNC[C@@H](C)O 95094926 FFUQZJUVBAQVNJ-LLVKDONJSA-N 223.316 1.864 0 40 BDAB CC1(C)Cc2noc(N)c2C(C)(C)N1O 56300 WXEDZWFMFLUNSB-UHFFFAOYSA-N 211.265 1.518 0 40 BDAB N[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 710040549 DQAVFCORLPTNAU-WDEREUQCSA-N 220.272 1.403 0 40 BDAB C[C@@H]1NCCC[C@H]1N(C(=O)O)C(C)(C)C 675082750 FEICUEXUBYVVQK-DTWKUNHWSA-N 214.309 1.905 0 40 BDAB Cc1cc(CN(C)C(=O)NC2CC2)no1 46885388 QKUCRJSBLDVNFL-UHFFFAOYSA-N 209.249 1.287 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CCNC[C@H]1C2 83297628 UVXQLUZASNYBCQ-KCJUWKMLSA-N 212.293 1.263 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CN[C@]1(CO)CCOC1 191114952 OEKJLNAVXDTSLS-MJBXVCDLSA-N 239.359 1.720 0 40 BDAB C[C@H](O)[C@H]1CCCN(Cc2ccco2)C1 97236884 VJXYYJQMSDWDSK-QWRGUYRKSA-N 209.289 1.872 0 40 BDAB O=S(=O)(NCc1cccs1)C1CC1 38489978 VPGOVJPAWZACOP-UHFFFAOYSA-N 217.315 1.330 0 40 BDAB CN(c1ncccn1)C1CN(c2ccccn2)C1 1889089311 LJDLNOSDGADZOO-UHFFFAOYSA-N 241.298 1.197 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1ccccc1Cl 11958388 GRVJWTPBSXHZPC-NSHDSACASA-N 240.734 1.940 0 40 BDAB COC(=O)N1c2ccccc2[C@@H](O)[C@@H]1OC 5765603 XJWDYUQBQWICHF-ZJUUUORDSA-N 223.228 1.279 0 40 BDAB Cc1ccc(Oc2ccc3nnnn3n2)cc1C 12982921 JUYYITIKVGNGOE-UHFFFAOYSA-N 241.254 1.928 0 40 BDAB c1ccc2c(c1)CCN(CCn1ccnn1)C2 952993194 DBQMSYKKOPLYBY-UHFFFAOYSA-N 228.299 1.336 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)Nc1c(C)n[nH]c1C 36736523 IHYQDPXVEPWOIX-RCOVLWMOSA-N 224.308 1.338 0 40 BDAB Cn1cnnc1SCc1ccc2nonc2c1 34380 HTVLMGXUIDJWFQ-UHFFFAOYSA-N 247.283 1.644 0 40 BDAB CC(C)=CC(=O)N1CC[C@H](Oc2ncccn2)C1 575611519 ZKKXAPSMQZEJAY-NSHDSACASA-N 247.298 1.423 0 40 BDAB NC(=O)CN(C(=O)c1ccoc1)c1ccccc1 40489233 UTPDNZJSXCSTKO-UHFFFAOYSA-N 244.250 1.412 0 40 BDAB C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 11454967 ZKMKLSKKPIXKQQ-VIFPVBQESA-N 249.266 1.276 0 40 BDAB c1ccc(CN2C[C@@H]3CNC[C@H](C3)C2)cc1 405308 KAAITWOSDOCHEH-KBPBESRZSA-N 216.328 1.728 0 40 BDAB COc1ncccc1CNC(=O)Nc1cn[nH]c1 45965437 GJIMRQTTXLJMQH-UHFFFAOYSA-N 247.258 1.135 0 40 BDAB COCC(=O)Nc1cc(C)ccc1OC 335568 VUDBHYBLRKROLK-UHFFFAOYSA-N 209.245 1.589 0 40 BDAB C[C@@H](NC(=O)[C@@H]1COCCO1)c1cccs1 32699405 RQMCSVRFZDLOEJ-BDAKNGLRSA-N 241.312 1.341 0 40 BDAB C[C@H]1CCCC[C@@H]1N(C)C(=O)c1cccc[n+]1[O-] 52433008 WAPCGBXCAOMJBH-RYUDHWBXSA-N 248.326 1.971 0 40 BDAB CCCc1nc2ccccc2c2nc(N)nn12 469823 WFRPCMTYTZUBRF-UHFFFAOYSA-N 227.271 1.812 0 40 BDAB in-vitro COC(=O)N(C)CC(=O)NC1CCCCC1 41611245 OQXSJSVJRRKJSR-UHFFFAOYSA-N 228.292 1.134 0 40 BDAB COCCN1CCN(CC2CCCCC2)CC1 54187841 CGGUNUQYGHLYCT-UHFFFAOYSA-N 240.391 1.831 0 40 BDAB Cc1cccc(C(=O)N2CCNC[C@H]2C)c1C 54370664 DBJNMUQVHJCAIB-LLVKDONJSA-N 232.327 1.737 0 40 BDAB NC[C@@H](c1ccc(F)cc1)n1cccn1 42915809 AONZIMXHSVGVLE-NSHDSACASA-N 205.236 1.570 0 40 BDAB COC(=O)c1ccc2c(c1)sc(=N)n2C 26422438 WFFBWMRTEXIHRS-UHFFFAOYSA-N 222.269 1.506 0 40 BDAB CC(C)CNS(=O)(=O)Cc1ccc(F)cc1 24613870 AUNYMCAEWFZVHT-UHFFFAOYSA-N 245.319 1.901 0 40 BDAB COc1cc(C(=O)n2nc(C)cc2C)ccc1O 1399761 YRCJQSOMTKRNQO-UHFFFAOYSA-N 246.266 1.903 0 40 BDAB Fc1ccc(C2=CCn3ncnc3N2)cc1 102565927 BKNPWNDDWJDDMB-UHFFFAOYSA-N 216.219 1.884 0 40 BDAB C[C@@H](Cc1ccccc1Cl)NS(C)(=O)=O 47497541 YGCUXVIPUJFYMU-QMMMGPOBSA-N 247.747 1.820 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccs1 57341410 AAPFIMRYQDNKFR-RCOVLWMOSA-N 225.269 1.352 0 40 BDAB in-vitro CSCC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C 47895699 FBGQMKDSBOEKOF-DTWKUNHWSA-N 244.360 1.754 0 40 BDAB CN(C)CCCNCc1ccc2c(c1)OCO2 2297681 BGROOSOHEJHFDU-UHFFFAOYSA-N 236.315 1.457 0 40 BDAB in-vitro C[C@H](Sc1nnnn1C)C(=O)c1ccccc1 12882598 NODBIFHVRVCNRC-QMMMGPOBSA-N 248.311 1.574 0 40 BDAB COc1ccccc1CC(=O)N1CCC[C@@H](O)C1 12978760 AKOFIGOPARZEJI-GFCCVEGCSA-N 249.310 1.221 0 40 BDAB CCC[C@@H](NC(N)=O)C(=O)N(C)C1CCCC1 49105870 FGXMZWCZWIWAPN-SNVBAGLBSA-N 241.335 1.224 0 40 BDAB O=C(CC[C@@H]1CCCO1)N1CCSCC1 49215007 BCZBDYDWLBFTTP-JTQLQIEISA-N 229.345 1.521 0 40 BDAB CN(C(=O)[C@@H]1CC(C)(C)OC1=O)c1ccccc1 5425353 PFDOGJGZRGTMFW-NSHDSACASA-N 247.294 1.991 0 40 BDAB CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)O1 4693630 YIPBMFCRAFHCPQ-WTKPLQERSA-N 231.207 1.731 0 40 BDAB CCCOC(=O)[C@H](C)NC(=O)C1CCC1 66150487 BYMHCEDUYDZDIV-QMMMGPOBSA-N 213.277 1.244 0 40 BDAB CNC(=O)CCCOc1ccc(F)cc1F 67145047 NRLDNJSTKTWBSF-UHFFFAOYSA-N 229.226 1.870 0 40 BDAB CCc1c(C)nc(C2(N)CCCC2)[nH]c1=O 70953244 JHODPFBMNUMGNS-UHFFFAOYSA-N 221.304 1.369 0 40 BDAB COC(=O)[C@H](OC(=O)c1cc(C)no1)C1CC1 96012751 DTMJWDUGKODQQM-SECBINFHSA-N 239.227 1.091 0 40 BDAB Cc1cc(C(=O)NCC[S@@](C)=O)c(C)o1 78765311 SECYYOVEOJLISG-HNNXBMFYSA-N 229.301 1.005 0 40 BDAB CC(C)(C)C(=O)CNC(=O)c1ccc[nH]1 95977203 JBQQKRUYVBFGCE-UHFFFAOYSA-N 208.261 1.360 0 40 BDAB CCOC(=O)c1ccn([C@H](C)CC(=O)O)n1 408717237 XGEDEXMTLYBDTE-SSDOTTSWSA-N 226.232 1.096 0 40 BDAB Cc1oc(C)c(C(=O)N2CCOCC2)c1C 32808545 HHVNEHYMRDMRSF-UHFFFAOYSA-N 223.272 1.677 0 40 BDAB COC1(OC)C[C@](C)(C(=O)O)C[C@H]1C 217895868 VZFTWKASRNGCDJ-VXNVDRBHSA-N 202.250 1.496 0 40 BDAB O=C1Nc2ccccc2CCN1C1CCNCC1 34519855 USOSUQZREODCRK-UHFFFAOYSA-N 245.326 1.829 0 40 BDAB Cc1cc(C)nc([C@]2(C)CCCN2CC(=O)O)n1 72388345 HQEXHARCBNYSBH-ZDUSSCGKSA-N 249.314 1.489 0 40 BDAB COC(=O)C[C@H](N)Cc1cc(F)ccc1F 34583942 DLXBNWBPMKTURC-SECBINFHSA-N 229.226 1.398 0 40 BDAB CCOc1ccc(Br)nc1C(=O)O 218312613 SCWHIMBTVBETIN-UHFFFAOYSA-N 246.060 1.941 0 40 BDAB O=C(O)CN(Cc1cnc(Cl)s1)C1CC1 79422229 ZXAGRJLKPCOLSO-UHFFFAOYSA-N 246.719 1.846 0 40 BDAB CSCC[C@H](N)C(=O)N1CC[C@@H](C)[C@H](C)C1 135096016 DCZNMGLJXQIYNR-MXWKQRLJSA-N 244.404 1.571 0 40 BDAB CN(C)[C@@H](Cc1cccc(Cl)c1)C(=O)O 41248922 XZJIELUNZKXXEN-JTQLQIEISA-N 227.691 1.897 0 40 BDAB O=C(N1CC(O)C1)C1(c2cccc(F)c2)CCC1 89774786 JHZXYNZEUKWFQJ-UHFFFAOYSA-N 249.285 1.451 0 40 BDAB COC(=O)C1(NC(=O)NC(C)C)CCCCC1 85863790 RZGIQOMHNGAXFR-UHFFFAOYSA-N 242.319 1.570 0 40 BDAB COC(=O)C[C@H](C)N1C(=O)c2ccccc2C1=O 82237899 GQZYOUIAVAAILT-QMMMGPOBSA-N 247.250 1.234 0 40 BDAB O=C(c1cnsn1)N1CC[C@H]2CCCC[C@@H]21 95393448 WQICXPDCANXHSJ-SCZZXKLOSA-N 237.328 1.943 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]2CN)C1 95742853 LWGUJVHTMSGIMN-CABZTGNLSA-N 226.320 1.592 0 40 BDAB COc1ccc2c(c1)C[C@H](C(=O)N(C)C)CO2 95349914 PACCOUXZRIHXHS-JTQLQIEISA-N 235.283 1.335 0 40 BDAB CCCn1cccc([C@H]2CCCN2)c1=O 96510363 GWKLBOOAGSLXNH-LLVKDONJSA-N 206.289 1.683 0 40 BDAB BrC1=NO[C@H](CN2CCCC2)C1 95098361 WFEDXVVJGBKEBC-ZETCQYMHSA-N 233.109 1.580 0 40 BDAB C[C@H](NC[C@]1(O)CCOC1)c1cccc(F)c1 90850331 OAYHVXMGEMTWRT-GXFFZTMASA-N 239.290 1.628 0 40 BDAB Cc1nnnn1-c1ccccc1C(=O)NC(C)C 95473949 DOTMNKHNYWNNKQ-UHFFFAOYSA-N 245.286 1.109 0 40 BDAB C[C@@]1(C(=O)N[C@@H]2CCCOC2)CC1(F)F 335172638 ZMJJOIRDTYTIOY-APPZFPTMSA-N 219.231 1.327 0 40 BDAB CC(C)CN1C(=O)[C@]2(CCNC2)c2ccccc21 96244818 ZTYFYPYYTNINAI-HNNXBMFYSA-N 244.338 1.920 0 40 BDAB Cn1nccc1CNc1ccn(C(F)F)n1 256050216 DFCBOBDVNHIBMI-UHFFFAOYSA-N 227.218 1.624 0 40 BDAB CN1Cc2nc([C@@H]3CCCN3)ccc2C1=O 257197469 AHQGQLZLXQBFRD-VIFPVBQESA-N 217.272 1.092 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CN)C(C)(C)C1 257958363 GPEXMBVKGZKWJM-SECBINFHSA-N 228.336 1.838 0 40 BDAB CCOC(=O)[C@@H](F)[C@H]1CCCC(=O)C1 90225667 VAFKMVZYEZQHLF-CBAPKCEASA-N 202.225 1.647 0 40 BDAB in-vitro N#Cc1cnc(C(F)(F)F)c([N+](=O)[O-])c1 396144781 QJDMALRYTLXXCP-UHFFFAOYSA-N 217.106 1.880 0 40 BDAB OC1(Cn2ncnc2C2CC2)CCCC1 574858568 ZNDDFDSNBXWRML-UHFFFAOYSA-N 207.277 1.461 0 40 BDAB Cc1cc(=O)n(Cc2ccccc2C)cn1 677794694 ACCVZALOSFTLHE-UHFFFAOYSA-N 214.268 1.908 0 40 BDAB CC(C)N(C1CCCC1)[C@H]1CNCC[C@]1(C)O 685936085 DIPWZUMYBYQZTB-KBPBESRZSA-N 240.391 1.752 0 40 BDAB CC(C)NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 74904900 DTNMHFOQWVATMI-SECBINFHSA-N 241.335 1.093 0 40 BDAB CC(C)c1nc(Cl)c2[nH]nc(C(=O)O)c2n1 82320489 XXRQTACFYGOISC-UHFFFAOYSA-N 240.650 1.828 0 40 BDAB C=CC(=O)NCc1cc(F)cc2c1OCOC2 585141849 GTYCSBAKVDLABM-UHFFFAOYSA-N 237.230 1.494 0 40 BDAB O=C(NC1(C(=O)O)CCC1)c1ccccc1 88048602 IPYPLRLNYZGXCL-UHFFFAOYSA-N 219.240 1.424 0 40 BDAB O=C(O)C[C@H](NC(=O)C1CC=CC1)C1CC1 95424966 HRBZFXZGEGPMAY-JTQLQIEISA-N 223.272 1.322 0 40 BDAB Cc1ccc(CN2C[C@H]3C[C@]3(N)C2)cc1C 106933850 QUTUEZLUADMCHH-KGLIPLIRSA-N 216.328 1.836 0 40 BDAB Cc1cc(C(=O)N2C[C@@H]3CC[C@H](N)[C@H]3C2)c(C)o1 225582883 MOOXXHLODCNFJL-DRZSPHRISA-N 248.326 1.706 0 40 BDAB O[C@@H](COc1ccc(F)cc1)CN1CCCC1 5731143 PSMYUZXNSZFMDZ-GFCCVEGCSA-N 239.290 1.661 0 40 BDAB C[C@@H]1NC(=S)N(c2cccc(O)c2)C1=O 12971531 OYEDFWAOVAJOFM-LURJTMIESA-N 222.269 1.002 0 40 BDAB COC(CNCc1ccc2[nH]ccc2c1)OC 15424154 DQZHMYBARUFFDY-UHFFFAOYSA-N 234.299 1.876 0 40 BDAB FC(F)(F)CN1CCN[C@H]2CCCC[C@@H]21 200943223 HMXUITWZJXSEBR-IUCAKERBSA-N 222.254 1.765 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C1)NCC[C@@H]2F 258959187 RJAABQKVQZSIAX-JOYOIKCWSA-N 244.310 1.697 0 40 BDAB CCNC(=O)Nc1ccc(C(=O)O)cc1C 36949214 MWMQIXBLSNPMHZ-UHFFFAOYSA-N 222.244 1.835 0 40 BDAB CC(C)OCCCNC(=O)c1cccnc1 42236257 DFAJLZRWIXFSQV-UHFFFAOYSA-N 222.288 1.627 0 40 BDAB CC[C@@H](C)NC(=O)N1C[C@H](C)O[C@@H](C)C1 20573121 JOKBCVQIMJGPND-UTLUCORTSA-N 214.309 1.604 0 40 BDAB CC(=O)N1C(=S)SC[C@@H]1C(C)C 34451179 CYDMQPSVCPSMSG-SSDOTTSWSA-N 203.332 1.891 0 40 BDAB C[C@]1(C(=O)C2=NNC[C@H]2c2ccc(F)cc2)CO1 5296928 HQMBPIIEHREQTQ-GXFFZTMASA-N 248.257 1.227 0 40 BDAB O=C1c2cccn2C[C@H]1[C@@H](O)c1ccncc1 8435717 HGYHJOGYOJQYNS-JQWIXIFHSA-N 228.251 1.429 0 40 BDAB Cc1cc(F)c2[nH]c(=O)cc(C(=O)O)c2c1 50183977 FCKDWQYMDFBQMU-UHFFFAOYSA-N 221.187 1.674 0 40 BDAB in-vitro CCN(CC)c1cn[nH]c(=O)c1Cl 20030762 NSNFSCSLLGUNRO-UHFFFAOYSA-N 201.657 1.270 0 40 BDAB NNc1ccc(C(=O)Nc2ccccn2)cn1 51095730 NNQPFJYISVIWBA-UHFFFAOYSA-N 229.243 1.015 0 40 BDAB CCOC(=O)CC[C@]1(C)OC[C@@H](COC)O1 1688032 GBJCKNLHNSXPAM-MWLCHTKSSA-N 232.276 1.108 0 40 BDAB CC(=O)Nc1ccc(C)cc1[C@H]1COC(=O)C1=N 101516000 HSHIDRJSJRNNEU-SNVBAGLBSA-N 246.266 1.614 0 40 BDAB Cn1ccc(CNCc2ccccc2)n1 2536085 ORPDWLNGQPAFAE-UHFFFAOYSA-N 201.273 1.710 0 40 BDAB COc1ccc(CC(=O)Nc2nncs2)cc1 483632 BWVXLKIIZHLGMK-UHFFFAOYSA-N 249.295 1.728 0 40 BDAB biogenic CCNC[C@H](O)COCc1ccc(OC)cc1 2641974 VAMXYIQJRSFOGW-LBPRGKRZSA-N 239.315 1.182 0 40 BDAB C[C@@H]1CCCCN1c1ncccc1CN 22213538 KVIWSTMOQOLQKW-SNVBAGLBSA-N 205.305 1.919 0 40 BDAB COCCSc1nc(C)c(CC(N)=O)s1 22487187 PQCORNABLYHNHP-UHFFFAOYSA-N 246.357 1.218 0 40 BDAB COC(=O)c1nn(-c2ccc(F)cc2)nc1C 9280700 CFYSTMTUDXOKTF-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB CC(C)(CN)C(=O)Nc1nc2ccccc2[nH]1 104112763 RJLKLGNAJOAWDF-UHFFFAOYSA-N 232.287 1.486 0 40 BDAB C[C@H]1CCCCN1[C@H](CN)C(F)(F)F 108276861 OWRCACAIDABAEN-JGVFFNPUSA-N 210.243 1.750 0 40 BDAB CCOC1(NC(=O)N(C)C)[C@H]2CCCC[C@@H]21 104203239 MCFWRMWMXWAXGJ-UWVGGRQHSA-N 226.320 1.810 0 40 BDAB COC(=O)CNC(=O)C1(c2ccccc2)CCC1 35220355 AYZSOALMFSHHLK-UHFFFAOYSA-N 247.294 1.398 0 40 BDAB O=C(O)CN(C(=O)CC[C@@H]1CCCO1)C1CC1 37588907 VZQBMUGJHJMNAZ-JTQLQIEISA-N 241.287 1.021 0 40 BDAB CNC(=O)c1ccn(-c2ccccc2)n1 58278153 SKVMPXXRLMLFLN-UHFFFAOYSA-N 201.229 1.232 0 40 BDAB COCCCNC(=O)c1ccc(Cl)c(N)c1 20193613 NNTRAVSSHALYQQ-UHFFFAOYSA-N 242.706 1.689 0 40 BDAB C=CC(=O)N[C@@H]1CCOc2ccccc21 36334784 BBDMFYXYYWRNGE-SNVBAGLBSA-N 203.241 1.812 0 40 BDAB Cc1ccc([C@@H](C)N(C)S(C)(=O)=O)cc1 59019329 RNSJCXAIQLRMGE-SNVBAGLBSA-N 227.329 1.947 0 40 BDAB O=C(O)c1[nH]nnc1-c1ccc(F)cc1 20417343 IBJGRMBEHQUQEX-UHFFFAOYSA-N 207.164 1.309 0 40 BDAB c1ccc2sc(OC3CNC3)nc2c1 62810154 XTCUSZQOWVSYIX-UHFFFAOYSA-N 206.270 1.647 0 40 BDAB CCn1ncc(Cn2cc(Cl)c(N)n2)c1C 4298947 YAZJIZOTEGJFER-UHFFFAOYSA-N 239.710 1.692 0 40 BDAB Cc1cc(CN2C(=O)NC3(CCCC3)C2=O)no1 5315919 BFVRBRZPIYYYBZ-UHFFFAOYSA-N 249.270 1.348 0 40 BDAB C[C@H](C(=O)N1CC[C@H](CN(C)C)C1)n1cccc1 96004699 CXZBEOXRJWEUES-CHWSQXEVSA-N 249.358 1.459 0 40 BDAB c1cc(CSc2nnc3[nH]cnn23)ccn1 4709033 GBTLZAJYMUUEEQ-UHFFFAOYSA-N 232.272 1.140 0 40 BDAB O=C1C[S@@](=O)CN1c1ccc(Cl)cc1 5674415 PNWCTZFTKPBONP-AWEZNQCLSA-N 229.688 1.393 0 40 BDAB CN(C)c1ccc(C(=O)Nc2nncs2)cc1 5657870 ZBPVVDHASZBJPM-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB O=C(O)CCCOc1ccc2c(c1)CCC(=O)N2 19277675 LHSYLPPPCKSEOW-UHFFFAOYSA-N 249.266 1.815 0 40 BDAB CNC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 9197758 JZEOAOXSTXVWEX-NSHDSACASA-N 246.310 1.402 0 40 BDAB Cc1cc(CNC(=O)c2cc(C3CC3)[nH]n2)on1 68963882 ZSYZIDZZUUSRJM-UHFFFAOYSA-N 246.270 1.514 0 40 BDAB Cc1ccccc1NC1CCN(CCO)CC1 96451987 FJGDHHSWHYVMCT-UHFFFAOYSA-N 234.343 1.864 0 40 BDAB C[C@H](CN1CCN(C)CC1)Nc1ccccn1 71882477 SGUIJIAHGTZWGH-GFCCVEGCSA-N 234.347 1.129 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2CCNC[C@@H]21 76685821 DJXLGFSOLWLQJM-QWRGUYRKSA-N 240.347 1.995 0 40 BDAB Cc1ccccc1[C@@H]1CC(=O)NC(=O)N1 77297704 QIUFCOSAUFJKSH-VIFPVBQESA-N 204.229 1.266 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@H](C)CN 98210000 BCXIODCAQHGGLG-MRVPVSSYSA-N 202.298 1.591 0 40 BDAB in-vitro COc1ccc2c(c1)CC1(CCNCC1)C2=O 95803758 LQAWCNXOMNNZQK-UHFFFAOYSA-N 231.295 1.804 0 40 BDAB NC(=S)NNc1nc2ccccc2s1 22124808 KOKUHNVHXHRZPN-UHFFFAOYSA-N 224.314 1.456 0 40 BDAB C[C@@H](Cc1ccsc1)NC(=O)[C@@H]1CCOC1 69358110 VKKXPVLXYSVPNS-GXSJLCMTSA-N 239.340 1.832 0 40 BDAB BrC1=CCCC12OCCO2 34597234 YRXLQJUTOBAVNV-UHFFFAOYSA-N 205.051 1.802 0 40 BDAB COC(=O)c1cc2c(Cl)nc(N)nc2s1 38264302 ZGZWSNOLWQLXDZ-UHFFFAOYSA-N 243.675 1.714 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1C(=O)O 39093928 ZVABYODYESELSO-BQBZGAKWSA-N 215.249 1.232 0 40 BDAB Cc1cc(C(=O)N(C)Cc2cc(C)on2)on1 31115472 WVXGLAIWLCNGTC-UHFFFAOYSA-N 235.243 1.552 0 40 BDAB COc1ccccc1[C@H](O)C(C)(C)CO 34077554 VQZPCNOZMDWGDA-NSHDSACASA-N 210.273 1.747 0 40 BDAB Cc1cc2c(c(Br)c1O)C(=O)NC2 72137449 FRSIBNMXFNLVIK-UHFFFAOYSA-N 242.072 1.707 0 40 BDAB O=C(O)c1n[nH]nc1Oc1ccccc1 39319291 GPPLEUOOWDKMKA-UHFFFAOYSA-N 205.173 1.295 0 40 BDAB Cc1cc(N2CCOCC2)ncc1[C@@H](C)O 72223549 CKUJEAFGHKVNFU-SNVBAGLBSA-N 222.288 1.280 0 40 BDAB CC(C)CO[C@H]1CN=NN1/C=C1/CCOC1=O 31794139 ASUZDFNDGQIJPG-MBACFSSFSA-N 239.275 1.499 0 40 BDAB O=C1NC[C@@H](Cc2ccc(C(=O)O)s2)CO1 218691320 PKDMZXVDLCAPBZ-ZCFIWIBFSA-N 241.268 1.345 0 40 BDAB CC[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N(C)C 32904097 XQKBBUIPNNDZEZ-NXEZZACHSA-N 226.320 1.112 0 40 BDAB CCOC(=O)[C@H](CN)[C@H](C(C)C)N1CCCC1 72210502 WZCJBBPBXGAPGC-NEPJUHHUSA-N 242.363 1.245 0 40 BDAB C/C(C(=O)O)=C(\C)C(=O)NCc1ccccc1 33421060 HOGNYCBPYCMVJR-KTKRTIGZSA-N 233.267 1.724 0 40 BDAB CCOC(=O)/C=C1/CC[C@H](C)n2c1nccc2=O 31772164 AAVDQVSOXCAQHV-CUQRQBARSA-N 248.282 1.545 0 40 BDAB Cc1nc(N)ccc1[C@H]1CCCN1C=O 72218548 SUSGJRSQDPSIIH-SNVBAGLBSA-N 205.261 1.266 0 40 BDAB Cc1cc(N2CC(c3ccncn3)C2)ncn1 72381864 WRQAGUYPOFCTMJ-UHFFFAOYSA-N 227.271 1.179 0 40 BDAB C[C@H](C(=O)NC1CC1)S(=O)(=O)C1CCCC1 76585281 YVYIOLYKOVNVIR-MRVPVSSYSA-N 245.344 1.011 0 40 BDAB CCOCCCN1CCN[C@H]2CCC[C@@H]21 225715815 XMJKNXPALFVAJK-RYUDHWBXSA-N 212.337 1.239 0 40 BDAB Fc1cc(F)cc(CO[C@@H]2CCNC2)c1 42782999 SENQIPKVSADNHD-LLVKDONJSA-N 213.227 1.843 0 40 BDAB CCOc1ccc(N2C(=O)[C@@H](N)[C@@H]2C)cc1 225777118 DXSRNPGUNMTMDU-KWQFWETISA-N 220.272 1.148 0 40 BDAB C[C@@H]1Nc2ncc(Br)cc2NC1=O 86161018 BTHACVPWDJRCGM-BYPYZUCNSA-N 242.076 1.597 0 40 BDAB COC(=O)C(=O)c1c[nH]c2c(C)cccc12 89204111 MHKYKAZMQYFAMW-UHFFFAOYSA-N 217.224 1.832 0 40 BDAB CCOC(=O)Cc1c(O)nn(CC(C)C)c1C 225793145 ZDIMPKMXLMWSJF-UHFFFAOYSA-N 240.303 1.659 0 40 BDAB O=C(O)/C=C/c1cn(-c2ccccc2)nn1 75624969 YMXFETPCXGCJSQ-VOTSOKGWSA-N 215.212 1.365 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)CCCCCCN 82048602 YMBWPWAWAGVECD-JTQLQIEISA-N 230.352 1.565 0 40 BDAB CCOc1nn(C)c2cc(C(=O)O)ccc12 225772021 GLJOBKHZDBKHOM-UHFFFAOYSA-N 220.228 1.670 0 40 BDAB Cc1nc2c(c(C(F)(F)F)n1)CC(=O)CC2 43464267 FFWRMISFLQEPGD-UHFFFAOYSA-N 230.189 1.862 0 40 BDAB CC(C)[C@H](N)c1nc2cnccc2n1C 84132263 UHPIGYAHGAVAFK-JTQLQIEISA-N 204.277 1.624 0 40 BDAB Nc1cc(C(F)(F)F)ccc1N1CC[C@H](O)C1 42783207 XOYQQINZQPJMTQ-QMMMGPOBSA-N 246.232 1.859 0 40 BDAB NCc1cn(-c2cccc(Cl)c2)cn1 82532963 GFDHJNNSJJRQOE-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](O)[C@H]21 144659093 XTEBUCCBQRIZOA-VGMNWLOBSA-N 213.277 1.377 0 40 BDAB O=C(OC[C@@H]1CC(=O)N(C2CC2)C1)c1ccoc1 96461312 DNJCNWGXEOREOZ-SECBINFHSA-N 249.266 1.447 0 40 BDAB CN(CC(F)F)C(=O)c1cc(F)ccc1O 95978532 JHFSAKRWOMYUDA-UHFFFAOYSA-N 233.189 1.868 0 40 BDAB CC(C)Cn1c(=O)cnc2c(Cl)ncnc21 96510694 JIOMODKEUNUQSL-UHFFFAOYSA-N 238.678 1.496 0 40 BDAB COC(=O)c1cc(Cn2cncn2)c(C)s1 96461922 COHRGZWQMJPXEZ-UHFFFAOYSA-N 237.284 1.483 0 40 BDAB CC(C)Oc1ccc([C@H](N)[C@H](C)O)cc1 95669224 IBBDOYNGGXJKMX-JOYOIKCWSA-N 209.289 1.854 0 40 BDAB O=C(N1CC2(CC2)C1)C1(C(F)F)CC1 843897760 OCKWTCZTDGCKPV-UHFFFAOYSA-N 201.216 1.654 0 40 BDAB COC[C@@H](O)CN(C)[C@H](C)c1ccccc1F 69054038 XPQVLDFQGLIDLT-MNOVXSKESA-N 241.306 1.826 0 40 BDAB COC(=O)C1(O)CCC(OC(F)(F)F)CC1 953033684 FCJNLAWNZYJRIQ-UHFFFAOYSA-N 242.193 1.370 0 40 BDAB CCO[C@H](C)c1ncc(C(=O)O)s1 70827120 TWSLWHULHAEKCE-RXMQYKEDSA-N 201.247 1.939 0 40 BDAB in-vitro O=c1[nH]nc(-c2cccs2)n1-c1cccnc1 72346610 KUKQXCDWBURNNS-UHFFFAOYSA-N 244.279 1.684 0 40 BDAB NNc1c(Cl)cc(C(=O)O)cc1Cl 90613139 JXZKCSOXIGTELP-UHFFFAOYSA-N 221.043 1.977 0 40 BDAB in-vitro c1cc2cc(N3CCNCC3)ccc2o1 82913772 PYUFUUDEYQJLPV-UHFFFAOYSA-N 202.257 1.842 0 40 BDAB CCc1nsc(SCCC2OCCO2)n1 97094776 ZZMHWSDFSZQXBJ-UHFFFAOYSA-N 246.357 1.956 0 40 BDAB COC(=O)[C@@H]1[C@H](C)[C@H]1c1ccc2c(c1)OCO2 1711272 XFHVTGYVLGZUKC-VSYUYLJXSA-N 234.251 1.938 0 40 BDAB C[C@@H]1CN(c2ccc(C3CC3)nn2)C[C@@H](C)O1 1888843623 HSUPYWGSRMJKOC-NXEZZACHSA-N 233.315 1.968 0 40 BDAB CCN(CC)c1ccc(C(=O)OC)cn1 20231028 MYJCIGZNMMQDRA-UHFFFAOYSA-N 208.261 1.714 0 40 BDAB in-vitro CCn1cnc2sc3c(c2c1=O)CCC3 5717911 UIJOQJATERITDR-UHFFFAOYSA-N 220.297 1.967 0 40 BDAB CCOC(=O)c1c2c(c[nH]c1=O)CCCC2 17175701 PEDZYRCOCXYBFM-UHFFFAOYSA-N 221.256 1.430 0 40 BDAB C[C@@]1(CNC(=O)OCc2ccccc2)CCN1 953092522 YALXWZWQZFKKQV-ZDUSSCGKSA-N 234.299 1.665 0 40 BDAB COC(=O)N1CCN(C(=O)C2CCCC2)CC1 41396356 WZFIFVFABSQAPW-UHFFFAOYSA-N 240.303 1.087 0 40 BDAB O=C(NC[C@]1(O)C=CCCC1)c1ccco1 606440441 TXSQIDWZWDCKKB-LBPRGKRZSA-N 221.256 1.481 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](N)C[C@@H]2C1 76685777 HGCLQZXASSWTRJ-MXWKQRLJSA-N 240.347 1.981 0 40 BDAB C[C@H](N)C(=O)N1CCC[C@H]2CCCC[C@H]21 40456529 YGQOSTJHICZNQM-HBNTYKKESA-N 210.321 1.515 0 40 BDAB COc1cc(OC)cc([C@@H](N)CC(=O)O)c1 2526870 HUPNLRFWWQFWCS-JTQLQIEISA-N 225.244 1.178 0 40 BDAB biogenic c1cc2c(c(NC3=NCCN3)c1)CCCC2 1534528 QQJLHRRUATVHED-UHFFFAOYSA-N 215.300 1.937 0 40 BDAB investigational COC(=O)/C=C/C(=O)Nc1cccc(C)c1 386828 AGAPSEQKUAYHRY-VOTSOKGWSA-N 219.240 1.663 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H]([C@@H]2CC=CC[C@@H]2C)O1 4536953 IMPLYRJPTWVNGT-FTYKPCCVSA-N 240.299 1.893 0 40 BDAB COc1cc(C(=O)CCN(C)C)ccc1O 4792435 AYNKCYRBOBGZMH-UHFFFAOYSA-N 223.272 1.535 0 40 BDAB CCNC(=O)c1ccc(OC)c(OC)c1OC 2635014 REWZYPULGAMRMW-UHFFFAOYSA-N 239.271 1.462 0 40 BDAB CC(C)(C)NC(=O)c1cccc(CN)c1 21963455 JOXCEYHRRUZFMA-UHFFFAOYSA-N 206.289 1.674 0 40 BDAB in-vitro O=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@@H]13 101046751 MDCAASGMNMUCMY-CHIOAXQNSA-N 244.246 1.006 0 40 BDAB O=C(NCc1ccco1)c1cccnc1 805338 OLEYYNUSGLFIKE-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB CC1(C)OC(=O)[C@@H]2[C@H]3C=C[C@H]([C@@H]2C(=O)O)[C@@H]31 103944670 ZLSPTAGAMAHFFH-ZEBDFXRSSA-N 222.240 1.071 0 40 BDAB O=C(c1cccs1)N1[C@H]2CC[C@H]1CC(O)C2 107920093 RONXCNFZVDQQKH-IUCAKERBSA-N 237.324 1.876 0 40 BDAB O=C(O)c1cc(C(F)(F)F)nc(Cl)n1 34453857 NRCWKOWKCBXOBR-UHFFFAOYSA-N 226.541 1.847 0 40 BDAB COC(=O)c1ccc(NCc2nc(C)no2)cc1 24661847 PAOGXOKEXGBKAX-UHFFFAOYSA-N 247.254 1.777 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](C1)C2C(=O)O 100770213 OQCJMHMUVJXYQH-HTQZYQBOSA-N 241.287 1.574 0 40 BDAB Cc1ccc([C@@H](O)[C@@H](C)S(C)(=O)=O)cc1 54930694 BKQADOBQCSFBAX-KOLCDFICSA-N 228.313 1.462 0 40 BDAB c1cc(N2CCC(NC3CC3)CC2)ccn1 34978930 VUPCEVNNVGQDTL-UHFFFAOYSA-N 217.316 1.802 0 40 BDAB in-vitro C[C@@H](NC1CCCCC1)C(=O)N1CCOCC1 34936738 CLTIUQUOYMQJCQ-LLVKDONJSA-N 240.347 1.156 0 40 BDAB Nc1c(C(=O)O)cnn1Cc1ccccc1 35577505 DYYNEZNBGKLOQT-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB in-vitro CCn1cc(CNCc2cccn2C)c(C)n1 20351222 LVHWJBRMSMYKOG-UHFFFAOYSA-N 232.331 1.840 0 40 BDAB CCCn1cc(CNC[C@H]2CCCO2)cn1 116912134 SOVSCVKOYZAKDE-GFCCVEGCSA-N 223.320 1.562 0 40 BDAB O=C(O)c1cccn2c(C3CC3)nnc12 36241197 IACIZECYPGMUNT-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB NS(=O)(=O)c1cnc(NCC2CCC2)s1 58418195 MBLHBWPXDXZSJO-UHFFFAOYSA-N 247.345 1.003 0 40 BDAB CCn1c(=O)c(CO)cc2ccccc21 26444303 KZNCIRQQQSVDGH-UHFFFAOYSA-N 203.241 1.514 0 40 BDAB COc1ccc2[nH]cc(CC(=O)N(C)C)c2c1 38813362 DZJBXCDGTLDTOZ-UHFFFAOYSA-N 232.283 1.807 0 40 BDAB CCNC(=O)c1cc(=O)[nH]c2ccc(F)cc12 64554465 FUYVPKDMEYFJHD-UHFFFAOYSA-N 234.230 1.417 0 40 BDAB N[C@@H]1CCN(c2cccc(Cl)c2)C1=O 49648335 ADMDDEDHCSXWCJ-SECBINFHSA-N 210.664 1.404 0 40 BDAB in-vitro CC[C@@H](NC(=O)NCCCOC)C(C)C 66365585 DEEATPWQVPWMAJ-SNVBAGLBSA-N 216.325 1.757 0 40 BDAB CCOC(=O)CCCCCN1CCC[C@@H](O)C1 71293119 RAUPRMLHOYAQTD-GFCCVEGCSA-N 243.347 1.567 0 40 BDAB CNC(=S)Nc1cc(OC)c(OC)cc1C 7561199 DGYPFKJCSNKJQZ-UHFFFAOYSA-N 240.328 1.928 0 40 BDAB CNC(=O)c1c(F)c(F)c(F)c(F)c1F 70193838 AQQNFZYJRSIRRV-UHFFFAOYSA-N 225.116 1.742 0 40 BDAB C[C@H](C[C@@H](O)c1ccco1)NCc1nccn1C 95448836 XFLLQRMVUJIIJC-GHMZBOCLSA-N 249.314 1.615 0 40 BDAB NC(=O)c1cccc(NCc2cccnc2)n1 98210006 GUUAXZNALJFLDR-UHFFFAOYSA-N 228.255 1.188 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1C[C@H](N)CO 26896486 KYFURKFJGCSLKC-UWVGGRQHSA-N 244.335 1.096 0 40 BDAB Nc1c(N=O)cnn1-c1ccc(F)cc1 64219792 UOPMINJUCJIREW-UHFFFAOYSA-N 206.180 1.992 0 40 BDAB Clc1ccc2c(N3CCNCC3)noc2c1 34091286 LLNLKVNLPROIDY-UHFFFAOYSA-N 237.690 1.891 0 40 BDAB O=c1[nH]c2cc(C(F)(F)F)cnc2[nH]1 34638790 WJRWBBDJRQDIHQ-UHFFFAOYSA-N 203.123 1.270 0 40 BDAB CCN1CCN(c2ccc([C@@H](C)O)cn2)CC1 72225545 GJGSFCWFDZUHSY-LLVKDONJSA-N 235.331 1.277 0 40 BDAB CC(C)(C)NC[C@@H](O)c1ccc(N)cc1 75616850 MCNGLIDDDBAGNA-LLVKDONJSA-N 208.305 1.690 0 40 BDAB c1cc(-c2noc([C@H]3CCCO3)n2)ccn1 74456210 DEHFPDPPRHTAOG-SECBINFHSA-N 217.228 1.983 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H](C)c1cnn(C)c1 32611263 PGNJXGQEZZHBSP-BDAKNGLRSA-N 209.293 1.643 0 40 BDAB c1cnc([C@@H]2CCCN2C2CCOCC2)cn1 72381932 MZQJNDLGTHLJRK-ZDUSSCGKSA-N 233.315 1.793 0 40 BDAB COC(=O)CCc1ccc2nccnc2c1 217767028 FSBMNJQVWVIILW-UHFFFAOYSA-N 216.240 1.735 0 40 BDAB NNc1cc(Br)cnc1Cl 225740572 OQERNIRSCLTZPU-UHFFFAOYSA-N 222.473 1.783 0 40 BDAB O=c1c2ccccc2cnn1C[C@H]1CCCN1 43495954 HYXQKGJSRJYQQF-LLVKDONJSA-N 229.283 1.149 0 40 BDAB CC(=O)NCc1nnc(C(C)(C)C)s1 89962749 QQFGQRHOMQTFIX-UHFFFAOYSA-N 213.306 1.472 0 40 BDAB Cc1cc(O)c(N2C[C@H](C(=O)O)CC2=O)cc1C 45953732 GSBHSGBVSWNDNT-SECBINFHSA-N 249.266 1.447 0 40 BDAB NCc1csc(-c2ccc(N)cc2)n1 82639860 YZBUKOPJZNJTEC-UHFFFAOYSA-N 205.286 1.851 0 40 BDAB Cc1occc1C(=O)n1ncc2c1c(C)nn2C 41123460 OHFQPKHCEQQXDK-UHFFFAOYSA-N 244.254 1.668 0 40 BDAB CC(C)(C)OC(=O)N1CCCC2(CC1)CNC2 82327480 GCIDVELYEJKHOZ-UHFFFAOYSA-N 240.347 1.997 0 40 BDAB CC(=O)NCCc1cn2cccc(C)c2n1 89700381 YAUPVPHLZDGKRJ-UHFFFAOYSA-N 217.272 1.321 0 40 BDAB CCCCC(=O)Nc1cnc(-n2cccn2)nc1 224241361 NNKUJDGPJWDTKU-UHFFFAOYSA-N 245.286 1.791 0 40 BDAB Cc1ccnc(NC(=S)NCCCO)c1 225201824 NYBRSIKNBIJICP-UHFFFAOYSA-N 225.317 1.059 0 40 BDAB CCc1cc(N2CCC[C@H](C(=O)O)C2)ncn1 40764881 UAWPQHGVFJBDCU-VIFPVBQESA-N 235.287 1.340 0 40 BDAB Cc1cc(-c2cccs2)nn1CCN 83986758 BQSOLFNNTCDDRQ-UHFFFAOYSA-N 207.302 1.879 0 40 BDAB Cc1cc(N)c(N2CCN(C)CC2)cc1C 226218632 ATNRPPFHHGAIMK-UHFFFAOYSA-N 219.332 1.637 0 40 BDAB CCCC(=O)N1CCO[C@H]2CCCC[C@H]21 41194481 FPVLNZAIMLDQNK-MNOVXSKESA-N 211.305 1.957 0 40 BDAB Cn1c(N2CCC[C@@H](CO)C2)nc2ccccc21 43220324 MJDGWLBJHFHHDI-LLVKDONJSA-N 245.326 1.782 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@@H]2C(=O)O)cc1 82366559 UDHCKYLCFPNYJE-RYUDHWBXSA-N 219.284 1.725 0 40 BDAB Cn1nnc2cc(Br)cnc21 84326035 MHWRXBLIXOUVOJ-UHFFFAOYSA-N 213.038 1.126 0 40 BDAB CCn1nccc1CNCCC1(C)OCCO1 97376338 DTVDVSJOXHSQEM-UHFFFAOYSA-N 239.319 1.146 0 40 BDAB CCN1CCCN(C[C@@H]2CCSC2)CC1=O 335846322 YLWUMSVAYVYZEM-NSHDSACASA-N 242.388 1.294 0 40 BDAB CCc1nccn1[C@@H]1CCCN(C[C@@H]2CO2)C1 96510523 LBACWQHVIOANBO-VXGBXAGGSA-N 235.331 1.481 0 40 BDAB CO[C@@H](C)C(=O)NCc1cnc(C)s1 97725911 AOPFGVXQCFVVPK-LURJTMIESA-N 214.290 1.103 0 40 BDAB CO[C@@H]1[C@@H](C(=O)O)[C@]1(C)c1ccccc1 242495910 GSNJTUNVLFGDFW-UMNHJUIQSA-N 206.241 1.674 0 40 BDAB COC(=O)c1[nH]ccc1-c1cccnc1 259776136 MJCAKCSQXAEZMW-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB Cc1cnn(C)c1CNc1ccn(C(F)F)n1 256054028 URLUGRMRZTTXIU-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(N)cc1 252515425 JSOMRGBZMHYPNK-NWDGAFQWSA-N 234.299 1.087 0 40 BDAB CN(c1cccc2cc[nH]c12)C(=O)[C@H]1C[C@@H](O)C1 825278513 GFSCORIQGOTGKV-PHIMTYICSA-N 244.294 1.902 0 40 BDAB Cc1ccc(C)c(Cn2cc(CN)nn2)c1 50224527 FRHILLONCNFSQP-UHFFFAOYSA-N 216.288 1.402 0 40 BDAB CCOC(=O)[C@@H](O)c1ccccc1Cl 50975773 RSTUSWAHELSQMB-VIFPVBQESA-N 214.648 1.937 0 40 BDAB in-vitro C[C@@H]1CC[C@@H](C(=O)N2CCOc3ncccc32)O1 89922837 LELOWNWKNFFWOB-KOLCDFICSA-N 248.282 1.375 0 40 BDAB OCCOc1ccc(NCc2cccnc2)cn1 95436177 WNLNDMABTJHEHM-UHFFFAOYSA-N 245.282 1.460 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@@H]1CCOC1=O 1857794283 VKJZVIQEDGQJBV-VIFPVBQESA-N 223.203 1.327 0 40 BDAB OC1CCN(C(=S)Nc2ccccc2)CC1 52773 ZOSCLFYLCGNCKK-UHFFFAOYSA-N 236.340 1.840 0 40 BDAB Cc1cc(C)nc(N[C@H]2CC[C@H](O)CC2)n1 100174001 KACDOSDSGXJVEC-PHIMTYICSA-N 221.304 1.809 0 40 BDAB O=C1CSC(Cc2nc3ccccc3[nH]2)=N1 12555090 IJSXLHIMKVVISB-UHFFFAOYSA-N 231.280 1.777 0 40 BDAB Cc1nnc(CN2C[C@H]3CCC[C@H]3C2)o1 152826162 QJQJTJFONUXGEV-AOOOYVTPSA-N 207.277 1.610 0 40 BDAB CCCC(=O)N(C)Cc1ccnn1CC 28219275 BNWHSWFNYCRZDW-UHFFFAOYSA-N 209.293 1.662 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1N 21968910 NBAWHUXSLRIABE-GHMZBOCLSA-N 248.326 1.827 0 40 BDAB CC(=O)Oc1ccccc1C(=O)N1CCCC1 5378954 ZSJWJDJXVXJWJI-UHFFFAOYSA-N 233.267 1.848 0 40 BDAB Cc1ccccc1-n1c(C)nc2[nH]ncc2c1=O 5478806 YVYNMKPBUBZAEK-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB O=C(O)c1ccc(NC(=S)NC2CC2)cc1 13796044 YOBBANSKCBRZQO-UHFFFAOYSA-N 236.296 1.834 0 40 BDAB CC1(C)COCN1CN1COCC1(C)C 19319309 PCYSUKXSNKIDTD-UHFFFAOYSA-N 214.309 1.081 0 40 BDAB CC1CCN([C@H](CN)c2cccnc2)CC1 19771667 FHSGAHODISKNAP-CYBMUJFWSA-N 219.332 1.813 0 40 BDAB CN(C(=O)C1CCCC1)[C@@H]1CCCC[C@H]1O 166811019 JOAPKWIOIZQPSM-VXGBXAGGSA-N 225.332 1.939 0 40 BDAB Cc1cc(C)nc([C@@H]2CCCCN2CC(N)=O)n1 205673258 ONICZKZMMWIDKK-NSHDSACASA-N 248.330 1.106 0 40 BDAB O=C(N[C@H]1CCn2nccc2C1)C1CCCC1 575604812 FUEMHPLNDRROKA-NSHDSACASA-N 233.315 1.504 0 40 BDAB O=C(c1ccncc1)N1C[C@H]2C[C@H]1CS2 575607284 MZYGASLHEPBKOU-VHSXEESVSA-N 220.297 1.412 0 40 BDAB CN(CC(=O)N(C)C)Cc1nc2ccccc2o1 36396711 PREGSMXUKHNQJU-UHFFFAOYSA-N 247.298 1.348 0 40 BDAB Cc1nnc(O[C@@H]2CN3CCC2CC3)s1 585651856 HUHNKSAPVZERQF-SECBINFHSA-N 225.317 1.320 0 40 BDAB C[C@@H](C(=O)Nc1ccc(F)cc1)S(C)(=O)=O 40105205 GTGVNYKTTHQMKS-ZETCQYMHSA-N 245.275 1.197 0 40 BDAB O=c1ncn(-c2ccc(Cl)cc2)c2[nH]nnc12 100289692 BFUOPSGJSRWLII-UHFFFAOYSA-N 247.645 1.157 0 40 BDAB O=C(C[C@H]1C=CCC1)N[C@H]1CCCCNC1=O 40521573 IQIZMFVUJNYJRT-QWRGUYRKSA-N 236.315 1.128 0 40 BDAB C[C@@H]([C@@H](C)NCc1cc[nH]n1)n1cccn1 69372514 PAJSRQVSEIWALS-ZJUUUORDSA-N 219.292 1.346 0 40 BDAB CCCn1nnnc1NC(=O)c1ccc(F)cc1 569529 MZXJPXZTWRAYAG-UHFFFAOYSA-N 249.249 1.475 0 40 BDAB CCCCCCC(=O)NN1CCN(C)CC1 2084539 ZPHXEDJXUWMNFE-UHFFFAOYSA-N 227.352 1.235 0 40 BDAB CS(=O)(=O)N[C@@H]1CCSc2ccccc21 32444962 HGOFTTLXVHPFAL-SECBINFHSA-N 243.353 1.773 0 40 BDAB CCCCNC(=O)C(=O)N[C@@H](C)c1ccccc1 3072958 CQUPBBOOOFGBDR-NSHDSACASA-N 248.326 1.780 0 40 BDAB Cc1cc2c(ccc3nc(N)nc(N)c32)[nH]1 3850499 TVZWUWIEIFOOSS-UHFFFAOYSA-N 213.244 1.584 0 40 BDAB CC[C@@H](C(=O)O)n1nnc(-c2ccsc2)n1 4218784 SMXMWEJIWOYPQS-ZETCQYMHSA-N 238.272 1.437 0 40 BDAB CC[C@@H](C)NC[C@@H](O)COc1ccccc1F 6440086 QDPQIXRPGZNCHF-GHMZBOCLSA-N 241.306 1.954 0 40 BDAB CC(C)C(=O)N(C)C[C@H]1COc2ccccc2O1 32966903 OCTAOWOAAIPZPL-NSHDSACASA-N 249.310 1.941 0 40 BDAB Cc1nc(C)c(CN2CC(n3nccn3)C2)s1 1848917148 IYHMMQIOPSHGNT-UHFFFAOYSA-N 249.343 1.408 0 40 BDAB Cc1cnc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cn1 21898060 LPIQWOFEBLTDFZ-UWVGGRQHSA-N 235.287 1.034 0 40 BDAB CNC(=O)[C@@]12CC[C@](C)([C@@H](O)C1)C2(C)C 100748304 KSGVQLKDDNFWSH-XXILOJSOSA-N 211.305 1.310 0 40 BDAB O[C@H]1CC[C@H](Nc2cc(NC3CC3)ncn2)CC1 100174054 LMLCZFZNGVNUFS-PHIMTYICSA-N 248.330 1.766 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1cccc(F)c1 20266678 DFYHRFLVRGNCCJ-LBPRGKRZSA-N 238.306 1.767 0 40 BDAB COc1cc(OC)cc(OCCC(=O)O)c1 21964867 RWIPANMPPLQSDB-UHFFFAOYSA-N 226.228 1.557 0 40 BDAB CC[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccco1 78534962 VILFIRDJCCMWOX-MVIFTORASA-N 248.282 1.030 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCC2(CC(N(C)C)C2)C1 108524935 HZWNIUGPDMFZAR-ATWGWHJKSA-N 236.359 1.585 0 40 BDAB Cc1ccc(CC(=O)Nc2ncn[nH]2)cc1 26261209 WSISZKMDKXQLAP-UHFFFAOYSA-N 216.244 1.294 0 40 BDAB CCCCC[C@@H]1C[C@H](C[C@H](O)CO)C(=O)O1 2132694 WTJUWWMNQMQFNR-GARJFASQSA-N 230.304 1.242 0 40 BDAB biogenic CN1C(=O)CC[C@H](C(N)=O)[C@@H]1c1ccccc1 62152171 AAPYFDAXQGYUCK-JQWIXIFHSA-N 232.283 1.081 0 40 BDAB in-vitro CC1(C)CN(C(=O)[C@H](N)c2ccccc2)CCO1 36232555 SUFWCJDPBFDCAU-GFCCVEGCSA-N 248.326 1.324 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)OC[C@H]2C)no1 45524490 QDPCRXVPSCJNTA-APPZFPTMSA-N 224.260 1.232 0 40 BDAB COC(=O)c1cc2cc(OC)c(OC)cc2n1C 8416958 RINMKDRQCGQUQJ-UHFFFAOYSA-N 249.266 1.982 0 40 BDAB O=C(NC1CCNCC1)c1cccc(Cl)c1 4293965 IEGGLLUYCOSVIB-UHFFFAOYSA-N 238.718 1.822 0 40 BDAB Cc1ccc(C(=O)NCC(=O)N2CCC2)cc1C 5273321 SVPXWANBACIBGI-UHFFFAOYSA-N 246.310 1.266 0 40 BDAB CC[C@](C)(NCc1cccc(C)c1)C(N)=O 96473693 LRXUMUYRGZLYTP-ZDUSSCGKSA-N 220.316 1.739 0 40 BDAB COCCN1CCC(c2cn[nH]c2)CC1 97202925 FNMRJRBVOAQHHO-UHFFFAOYSA-N 209.293 1.236 0 40 BDAB O[C@@]1(c2ccccc2)CN=C2CCCN21 67321260 CDVHJATTWNVFIF-GFCCVEGCSA-N 202.257 1.340 0 40 BDAB CC(=O)N1CC[C@@H](O)c2ccccc2C1 95221039 FHFPBWBQLUPNJF-GFCCVEGCSA-N 205.257 1.472 0 40 BDAB in-vitro C[C@]1(CNC(=O)c2ccncc2)CCCC[C@@H]1O 84673430 NLFQIAVNOOGHPG-GXTWGEPZSA-N 248.326 1.753 0 40 BDAB Cc1noc(C)c1CNC(=O)Nc1cn[nH]c1 95955123 FOQCWIXUWIDHJT-UHFFFAOYSA-N 235.247 1.336 0 40 BDAB C[C@H](Oc1cccc(N)c1)C(=O)NC1CC1 20388314 VAZNEXZLAYBDKB-QMMMGPOBSA-N 220.272 1.315 0 40 BDAB COc1ccccc1N(C)[C@H](C)C(=O)O 39320246 UNZOVRGNRFFGBV-MRVPVSSYSA-N 209.245 1.605 0 40 BDAB CC(=O)c1nn(-c2ccc(F)cc2)c(=N)s1 3848841 PELZJKWTMBOUOP-UHFFFAOYSA-N 237.259 1.755 0 40 BDAB biogenic O=C(O)[C@H]1C[C@@H]1C(=O)NCc1ccccc1 36532834 FUWHNFZMBCQYGY-UWVGGRQHSA-N 219.240 1.024 0 40 BDAB CC(=O)Nc1ccc2c(c1)COCCO2 34925445 RZLYWIHGYXJSQY-UHFFFAOYSA-N 207.229 1.554 0 40 BDAB CCn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 32093854 CUSUHGSRJPNJDS-UHFFFAOYSA-N 244.254 1.053 0 40 BDAB NC(=O)NCC(=O)Nc1cccc2ccccc12 32819633 AXEUWECEWKTVJH-UHFFFAOYSA-N 243.266 1.447 0 40 BDAB Cc1ncc(C(=O)O)c(N2CCCCC2)n1 34776458 VCSDHSUWIRWPJD-UHFFFAOYSA-N 221.260 1.474 0 40 BDAB CCOC(=O)c1cnn(-c2ccccc2N)c1 33426779 SUYSKZQHFSJQAU-UHFFFAOYSA-N 231.255 1.631 0 40 BDAB Cc1nc([C@H]2CNCCO2)cc(N2CCCC2)n1 72386402 VHSPPWBBNMXXHC-GFCCVEGCSA-N 248.330 1.046 0 40 BDAB NC(=O)c1cc2c(cc1Cl)OCCO2 41126392 SYPKQCYBLDWPEF-UHFFFAOYSA-N 213.620 1.210 0 40 BDAB CCC(=O)N1CCCN(CC2CC2)CC1 72254398 UVQAQYKQUNYTOJ-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB Cc1ccc2cnn(CCC(=O)O)c2c1 45921218 BESPFRRPYKKFGB-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB COCCNC(=O)Cc1ccc2c(c1)CCCC2 44715324 XVEOKWUNFDLRCN-UHFFFAOYSA-N 247.338 1.871 0 40 BDAB NCCSc1nnc(-c2cccs2)[nH]1 224978317 XDZVHXIZQJTQTQ-UHFFFAOYSA-N 226.330 1.584 0 40 BDAB NNCCc1cc(Cl)ccc1Cl 228900474 ORWDMQZWZITLPS-UHFFFAOYSA-N 205.088 1.999 0 40 BDAB CCN1CCn2c(nc3cc(OC)ccc32)C1 226251776 VYDPUBOQBOJILJ-UHFFFAOYSA-N 231.299 1.880 0 40 BDAB Cc1cc(CCNC(=O)/C=C/c2ccco2)on1 77122133 RMAGBLLXATYFNP-SNAWJCMRSA-N 246.266 1.948 0 40 BDAB Cc1cc(O)nc(-n2nc(CC(C)C)cc2N)n1 85398311 DOQMQWDLUHGAKH-UHFFFAOYSA-N 247.302 1.457 0 40 BDAB c1cc(CN2CCNCC2)ncc1C1CC1 82643028 DYQHSVOCWHRXAN-UHFFFAOYSA-N 217.316 1.364 0 40 BDAB CCN1c2ccsc2C(=O)CS1(=O)=O 96517040 JPVVZTPYZANBQY-UHFFFAOYSA-N 231.298 1.101 0 40 BDAB Cn1nc(NC(=O)/C=C/C(=O)O)c2ccccc21 95725635 GAPLBQQJSXXHFY-VOTSOKGWSA-N 245.238 1.153 0 40 BDAB COCCN(CC(C)C)c1cncc(C)n1 97104607 GKNCZCDEOCYSAU-UHFFFAOYSA-N 223.320 1.894 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1ccc(F)cc1 96519412 XWLFCTKIBOABEC-KWQFWETISA-N 246.303 1.682 0 40 BDAB CCOCc1nnc(NCc2cccnc2)o1 96494355 RQIRSTOVOWNNQS-UHFFFAOYSA-N 234.259 1.613 0 40 BDAB OCCO[C@@H]1CCN(c2ccccc2)C1 96528353 KWJAJEFYLOJLKK-GFCCVEGCSA-N 207.273 1.274 0 40 BDAB Cn1nccc1C(=O)N1CCC[C@@H]2CCC[C@H]21 98013476 KAGWOOHPQDURHM-WDEREUQCSA-N 233.315 1.825 0 40 BDAB COC(=O)C(F)(F)Sc1cnn(C)c1 256051298 IOXZNPAKMBQCAS-UHFFFAOYSA-N 222.216 1.278 0 40 BDAB Cc1cc(CNc2cnn(CCF)c2)n(C)n1 256050592 FRFFLHSIPDYJCL-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB O=C1NC(=O)/C(=C/NCc2ccco2)S1 584906263 MLEVGZULLQAVOL-ALCCZGGFSA-N 224.241 1.194 0 40 BDAB CC(C)(C)OC(=O)N1CCOC[C@@H]1CCO 45164613 ISQYKHGGGYDEKA-VIFPVBQESA-N 231.292 1.005 0 40 BDAB in-vitro Cc1cccc(SCc2nc(N)nc(N)n2)c1 49373078 OLBYTMVWGBWACV-UHFFFAOYSA-N 247.327 1.637 0 40 BDAB CC(C)CNC(=N)NCCc1ccccc1 52041240 KPKBUUOTFHYIAP-UHFFFAOYSA-N 219.332 1.999 0 40 BDAB NC[C@H]1CC(=O)N(Cc2cccc(Cl)c2)C1 70052468 NYCRQMBHUIHOMY-SNVBAGLBSA-N 238.718 1.647 0 40 BDAB CCn1nc(C)c(C(=O)O)c1C(F)(F)F 74941790 KBNZNCLASYOMOT-UHFFFAOYSA-N 222.166 1.928 0 40 BDAB in-vitro O=C(O)[C@H]1C[C@H](SC(F)(F)F)CN1 91252881 OHYLSZZONKTQQP-IUYQGCFVSA-N 215.196 1.055 0 40 BDAB O=C(C1CC1)N1CC[C@@H](Oc2nccs2)C1 585320391 ZTYHZDFWZOFGBH-SECBINFHSA-N 238.312 1.533 0 40 BDAB O=C(C1CC1)N1CC[C@H](Oc2nccs2)C1 585320392 ZTYHZDFWZOFGBH-VIFPVBQESA-N 238.312 1.533 0 40 BDAB C1CO[C@H](CN2CCO[C@@H]3CCCC[C@@H]32)C1 76710119 ANHZODBVTUMFQD-RWMBFGLXSA-N 225.332 1.809 0 40 BDAB Cn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 1775971929 ZAAKCTYQFMYVMR-UHFFFAOYSA-N 243.241 1.839 0 40 BDAB CCOC(=O)N(C[C@H](C)C(=O)OC)C(C)C 5575014 KSBRVAKNVXCGIU-VIFPVBQESA-N 231.292 1.662 0 40 BDAB CCCCNC(=O)Nc1ccc(C(N)=O)cn1 5792807 NYTVLUYHUULBSN-UHFFFAOYSA-N 236.275 1.102 0 40 BDAB NCCc1cc2nc(-c3ccncc3)ccn2n1 13998967 XGQFOKBSQVHGCF-UHFFFAOYSA-N 239.282 1.293 0 40 BDAB CN1C[C@H](C(=O)O)[C@]2(Cc3ccccc3C2=O)C1 19587115 QPJACMHLISCDJD-RISCZKNCSA-N 245.278 1.058 0 40 BDAB c1cc(-c2cncnc2)nc([C@H]2CNCCO2)c1 19695385 URAVHAUJPAILCS-CYBMUJFWSA-N 242.282 1.200 0 40 BDAB CCN1C(=O)/C(=C/c2ccc[nH]2)NC1=S 207152581 KAHCLNFFECBXDF-VURMDHGXSA-N 221.285 1.092 0 40 BDAB CC(C)(C)ONC(=O)c1ccc(F)cc1O 156167143 VGCFKQQGVZRACJ-UHFFFAOYSA-N 227.235 1.991 0 40 BDAB N[C@H]1CC[C@H](NCc2ccncc2)CC1 100267978 CWZZKRJIYPRLLO-TXEJJXNPSA-N 205.305 1.441 0 40 BDAB CCOc1ccc(-n2nnc(C(N)=O)c2C)cc1 17315107 RLKDVOBBSBSWKK-UHFFFAOYSA-N 246.270 1.073 0 40 BDAB C[C@H]1CN(Cc2nnsc2Cl)CCO1 35175823 YKSHUHDYMHCFKU-LURJTMIESA-N 233.724 1.412 0 40 BDAB CC[C@H](C(=O)OC)N1C[C@@H](C)C[C@@H](C)C1 22123200 JDLXWZOSNRKHLR-OUAUKWLOSA-N 213.321 1.916 0 40 BDAB COCC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 42851735 CAIZCRKPCYIXKH-JGVFFNPUSA-N 239.237 1.870 0 40 BDAB CN(C)[C@H]1CCC[C@H]1Oc1ncc(Cl)cn1 585650766 DTNGKFFZGRDFGT-VHSXEESVSA-N 241.722 1.992 0 40 BDAB O=C(O)C1(C(=O)NCc2ccccc2F)CC1 50290469 AAJKJLDXDAIZIP-UHFFFAOYSA-N 237.230 1.307 0 40 BDAB Nc1cc(Br)ccc1NCCO 20384328 ONYSVNXTDDCMOQ-UHFFFAOYSA-N 231.093 1.436 0 40 BDAB Clc1ncc2cnn(CC3CC3)c2n1 1857794909 UTHRUYFSKBOIKN-UHFFFAOYSA-N 208.652 1.890 0 40 BDAB Cc1c(C(=O)O)c(O)c2ccccc2[n+]1[O-] 332059 OOUVDBJIZSEGHD-UHFFFAOYSA-N 219.196 1.185 0 40 BDAB CCC(=O)Nc1nnc(-c2cccnc2)s1 377540 IDVBFBGVEPTMLC-UHFFFAOYSA-N 234.284 1.949 0 40 BDAB C[C@H](NCC1CC1)c1nnc2ccccn12 36969167 PMSAJNMGOOWWMY-VIFPVBQESA-N 216.288 1.790 0 40 BDAB O=C(Nc1ccccc1Cl)N1CCNCC1 873717 NRXGOKYUGMAKBJ-UHFFFAOYSA-N 239.706 1.777 0 40 BDAB Cc1nc2ccccc2nc1CCC(=O)O 1556552 LHYSVUPJHRIDPD-UHFFFAOYSA-N 216.240 1.955 0 40 BDAB COc1ccc(CN)c(Cl)c1OC 2524603 ICXCMFMUKTWQLK-UHFFFAOYSA-N 201.653 1.816 0 40 BDAB O=C(NC1CCNCC1)c1ccc(Cl)cc1 4298815 RVMCMOSLYRAZKO-UHFFFAOYSA-N 238.718 1.822 0 40 BDAB CC(C)NC(=O)[C@@H]1CCCN(c2cnccn2)C1 32777772 FQMFYSYAJKEGLP-LLVKDONJSA-N 248.330 1.218 0 40 BDAB OCCC[C@@H](O)CC[C@H](O)CC[C@@H]1CCCO1 4684022 PIGDLDTUGIFLAX-AGIUHOORSA-N 246.347 1.220 0 40 BDAB Cc1cccc(-n2nc(C)c(C(=O)N(C)C)n2)c1 59843265 TZXWWKQDZQGFDP-UHFFFAOYSA-N 244.298 1.586 0 40 BDAB COC(=O)c1ccc(CNCCN(C)C)cc1 22162045 WMXOJIRDURAZOB-UHFFFAOYSA-N 236.315 1.124 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(F)cc1 2807575 UZQXNOWMHMCVCV-MRVPVSSYSA-N 211.236 1.590 0 40 BDAB COC(=O)[C@H](N)c1ccc(F)cc1F 37459778 CGRHYXPEKOXTLE-MRVPVSSYSA-N 201.172 1.138 0 40 BDAB in-vitro CN1CCN(C(=O)/C=C/c2cccs2)CC1 23379311 WQKQQFZIGPLUOM-SNAWJCMRSA-N 236.340 1.535 0 40 BDAB O=C(O)CC(CC(=O)O)c1cccnc1 57495654 XYXSDUSRNTUJQK-UHFFFAOYSA-N 209.201 1.115 0 40 BDAB Fc1ccc(COC[C@H]2CCNC2)cc1 42771960 NHYKONAQLKVWGK-NSHDSACASA-N 209.264 1.952 0 40 BDAB in-vitro O=c1ccnc(COc2ccccc2)[nH]1 54436287 GDWMQXUGSDAVMD-UHFFFAOYSA-N 202.213 1.349 0 40 BDAB Cc1cnn([C@H](CN)c2ccccc2F)c1 43046267 SJDCWWHDINZKPU-GFCCVEGCSA-N 219.263 1.879 0 40 BDAB COC(=O)[C@H](Cc1cccs1)C(=O)O 34619853 RXXLAMKEUHLEAN-SSDOTTSWSA-N 214.242 1.164 0 40 BDAB in-vitro COc1ccc2c(O)c(C)c(=O)n(C)c2c1 101205328 AMUHOMWWHQMVEJ-UHFFFAOYSA-N 219.240 1.561 0 40 BDAB CC[C@H](CO)NC(=O)[C@H](C)N1[C@@H](C)CC[C@@H]1C 108472099 MBUSPRHNIMYAHO-FIQHERPVSA-N 242.363 1.135 0 40 BDAB O=C(O)c1ccc(N2CCSCC2)nc1 20257496 HTEVIMFCGMYRSQ-UHFFFAOYSA-N 224.285 1.333 0 40 BDAB CCOc1ncccc1NC(=O)c1cnccn1 27587346 GQGPGAIJHFKZKM-UHFFFAOYSA-N 244.254 1.523 0 40 BDAB CC(C)CNC(=O)[C@@H](C)Sc1nccn1C 12738907 QSIILDAAGPOEIV-SECBINFHSA-N 241.360 1.673 0 40 BDAB Cc1cnc(NC(=O)c2cccc[n+]2[O-])s1 48274746 SRVPGPYWLDBKOT-UHFFFAOYSA-N 235.268 1.337 0 40 BDAB CN(C)Cc1cncc(Br)c1 38212804 KYVVKZWZFMYZEB-UHFFFAOYSA-N 215.094 1.906 0 40 BDAB in-vitro N[C@@H]1CCN(CCCc2ccccc2)C1=O 49648868 WUCWBIFFYUCGFK-GFCCVEGCSA-N 218.300 1.179 0 40 BDAB in-vitro Cc1c([C@H]2CC(O)=Nc3c2cnn3C)cnn1C 61720024 DDJMCMRVVMIISI-MRVPVSSYSA-N 245.286 1.586 0 40 BDAB COc1cc([C@H](C)CCO)oc(=O)c1C 14653297 OFLKDSVVSUUESH-SSDOTTSWSA-N 212.245 1.443 0 40 BDAB biogenic,in-vitro O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@@H]1CCCCN13 21983191 SWZMSZQQJRKFBP-GMXVVIOVSA-N 217.268 1.405 0 40 BDAB in-vitro Cn1nccc1CNCc1cc(F)cc(F)c1 20349272 DHUCGEULTGEQFN-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB COc1cccc(C(=O)N2CCC(=O)CC2)c1 19430016 SSRPCQATKQCALS-UHFFFAOYSA-N 233.267 1.500 0 40 BDAB in-vitro CC(C)NC(=O)[C@@H](C)Oc1cccc(N)c1 20388340 NFZOFSHUCKYPHA-SECBINFHSA-N 222.288 1.561 0 40 BDAB CCc1ccc(C(=O)NCC(C)(C)O)cc1 83466920 JXFNRUVABMRFFN-UHFFFAOYSA-N 221.300 1.750 0 40 BDAB O=c1[nH]c2cccnc2n1-c1cccc(F)c1 75946772 MLXSWWYDFWMWNC-UHFFFAOYSA-N 229.214 1.853 0 40 BDAB Cc1ccc(-n2nnnc2N(C)CC2CC2)cc1 84174882 WRYHXIASMQEUGH-UHFFFAOYSA-N 243.314 1.817 0 40 BDAB COC[C@@H](O)CNCc1ccc(Cl)c(C)c1 97054808 LBRSYOOVFTUWDG-NSHDSACASA-N 243.734 1.745 0 40 BDAB Cn1nccc1COc1ccc(F)cc1N 72209530 JXMOEXURRLIZBZ-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB COc1ccc(O[C@@H]2CCC[C@@H]2N)cc1 22563973 WRLFRAGTAHLNMV-NWDGAFQWSA-N 207.273 1.954 0 40 BDAB CCC(CC)CNC[C@@H]1CCCS1(=O)=O 87970940 MQEBRXRBSGFJKM-NSHDSACASA-N 233.377 1.589 0 40 BDAB CCC[C@H](C)C(=O)N[C@@H]1CCC(=O)N(C)C1 78841881 LGMASMLNYGFDQD-VHSXEESVSA-N 226.320 1.160 0 40 BDAB C[C@@H](C(=O)N(C)S(C)(=O)=O)c1cccs1 98018982 BYDKZYNMFZQDAF-SSDOTTSWSA-N 247.341 1.270 0 40 BDAB C[C@H](NC(=O)c1sccc1C1CC1)C(N)=O 95956173 OTAAGZKLCXJDGO-LURJTMIESA-N 238.312 1.229 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2cn3ccccc3n2)C1 62134249 ISTSMLNWJZPTAL-SNVBAGLBSA-N 245.282 1.241 0 40 BDAB O=C(CC1CCCC1)NC1CCC(O)CC1 33028118 DLBWMMGAWBTVQT-UHFFFAOYSA-N 225.332 1.986 0 40 BDAB CCC1(CNS(=O)(=O)c2cscn2)CC1 521396204 JNCKIZYVZYTVOQ-UHFFFAOYSA-N 246.357 1.612 0 40 BDAB CC(C)(C)OC(=O)/N=c1/cc[nH]c(N)c1 34492610 FYSPGZLOGYNMLB-UHFFFAOYSA-N 209.249 1.433 0 40 BDAB NC[C@@H](c1ccc2c(c1)CCO2)N1CCCC1 37363616 VBVBMDSLBHOHFL-ZDUSSCGKSA-N 232.327 1.717 0 40 BDAB CNC(=O)C[C@@H](c1ccccc1)[C@H](C)N 72208283 FPKGPEIWGVFPBT-GXSJLCMTSA-N 206.289 1.254 0 40 BDAB CCN(CCN)Cc1cccc(OC)c1 39318901 HQBIWNGNXVHZRX-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB c1nc(NC[C@H]2CCCNC2)cc(NC2CC2)n1 79439421 YAYOYULBJZUGTM-JTQLQIEISA-N 247.346 1.462 0 40 BDAB Oc1cc(O)cc(I)c1 32257086 PZDUQDUNYLFCCD-UHFFFAOYSA-N 236.008 1.702 0 40 BDAB in-vitro CC1(C)COC[C@@H](Cc2ccccc2)N1 71413808 IWOIUZXLUMQKPW-GFCCVEGCSA-N 205.301 1.996 0 40 BDAB COCCNC(=O)N1C[C@H](C)CCC[C@H]1C 78932924 VGZUWSQYCGPMNI-GHMZBOCLSA-N 228.336 1.853 0 40 BDAB O=C(NCc1cccs1)N1CCC(O)CC1 44889654 VWFNLAWXFBIMQW-UHFFFAOYSA-N 240.328 1.414 0 40 BDAB COc1nc2c(OC)cccc2cc1C(=O)O 84037389 OUZDVQBPLLFTHG-UHFFFAOYSA-N 233.223 1.950 0 40 BDAB COC(=O)c1cc(-n2cnnc2)ccc1N(C)C 226276607 XVWMQJRKTDYPRR-UHFFFAOYSA-N 246.270 1.120 0 40 BDAB Cn1cncc1CN1CCc2ccccc2C1 177225575 LRLVDZDYIIMOAL-UHFFFAOYSA-N 227.311 1.978 0 40 BDAB CCc1ccc(C(=O)Nc2cnns2)o1 225495631 ALBILKBIAXXPSB-UHFFFAOYSA-N 223.257 1.946 0 40 BDAB Nc1cncnc1NCc1ccncc1 86919136 AVFALIJMUYECLH-UHFFFAOYSA-N 201.233 1.066 0 40 BDAB CN1N[C@](C)(CCc2ccccc2)NC1=S 225349370 KQKLHOLJGFVIBR-GFCCVEGCSA-N 235.356 1.660 0 40 BDAB COc1cccc(-n2cccc(C(=O)O)c2=O)c1 49832076 PWFVMFQBBIVZBO-UHFFFAOYSA-N 245.234 1.544 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1C(=O)O 85396843 PGKUSBLIDFWNGG-HLTSFMKQSA-N 211.261 1.108 0 40 BDAB CN(C)Cc1cncc2c1CCN(CC1CC1)C2 96189458 CIERSNOSWHSCGP-UHFFFAOYSA-N 245.370 1.911 0 40 BDAB O=C(N1CCCC1)N1CCC2(CC1)COC2 96051254 BNRXODIYBNVRDJ-UHFFFAOYSA-N 224.304 1.315 0 40 BDAB COC(=O)CCC(=O)N1CCC2(CC1)CC2 96051092 GWUPMKZQFJDNPE-UHFFFAOYSA-N 225.288 1.342 0 40 BDAB CCOCC(=O)N1CCC2(CCCNC2)CC1 96047365 WDPLOMQMWGJBNB-UHFFFAOYSA-N 240.347 1.015 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCC2(CC1)COC2 96051244 CERIMDWNALZQGP-VHSXEESVSA-N 209.289 1.281 0 40 BDAB COc1ccc(OC)c(CCOC(C)=O)c1 95729965 ZHUBTCARYVUNGR-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB CN1CCN(c2c(F)cccc2CN)CC1 234361277 XLQLQQNLIROZFJ-UHFFFAOYSA-N 223.295 1.036 0 40 BDAB COc1ccc2c(c1)C(=O)N(C1CCNCC1)C2 98214139 QPLOPNBOZRXCBZ-UHFFFAOYSA-N 246.310 1.403 0 40 BDAB CCN(CCO)Cc1ncn(-c2ccccc2)n1 92796036 RXCXUCLUISTLFN-UHFFFAOYSA-N 246.314 1.082 0 40 BDAB CC(C)Cn1nccc1CNC[C@H]1CCCO1 256051508 JKWSRGIIYATFAA-CYBMUJFWSA-N 237.347 1.808 0 40 BDAB CCOCC(=O)Nc1ccc(OC)cc1 2069476 HJFGOPRDQMCXJJ-UHFFFAOYSA-N 209.245 1.670 0 40 BDAB O=C1[C@@H]2CCCCC2=NN1C12CC(C1)C2 634625033 WXVQFNSNLBDNPI-NBBOBHDQSA-N 204.273 1.927 0 40 BDAB C[C@@H]1[C@@H](CCO)CN1C(=O)OC(C)(C)C 575447749 RICBGKRPLCWKLW-BDAKNGLRSA-N 215.293 1.624 0 40 BDAB Cn1nccc1-c1ccc(F)c(C(=O)O)c1 69019761 YPWUXEVQWHKMPR-UHFFFAOYSA-N 220.203 1.924 0 40 BDAB in-vitro Cc1cnn([C@@H](C)[C@H](C)NCCn2cncn2)c1 69489400 VYLMRZXLOQNHSM-RYUDHWBXSA-N 248.334 1.022 0 40 BDAB CCc1ccc(C(=O)NC2(C(=O)O)CCC2)o1 95967061 XKPQXAZXMMROCR-UHFFFAOYSA-N 237.255 1.579 0 40 BDAB COCc1noc(CN[C@@H]2CCCC2(C)C)n1 191869478 SVMWYCQKVZPMBS-SECBINFHSA-N 239.319 1.884 0 40 BDAB OCCN(Cc1cc[nH]n1)c1ccccc1 191970162 DHAAVYWWSACDLA-UHFFFAOYSA-N 217.272 1.409 0 40 BDAB Cc1cc(C(=O)N2CCC(F)(F)CC2)n(C)n1 684519246 FGSCANITOPSNSQ-UHFFFAOYSA-N 243.257 1.600 0 40 BDAB C[C@@H](NCC(N)=O)c1c(F)cccc1Cl 96492335 DRALXJSBEVIYIO-ZCFIWIBFSA-N 230.670 1.615 0 40 BDAB CC(C)C[C@@H](CO)NC1CCOCC1 40775464 UQCHGXAOTLPNOI-NSHDSACASA-N 201.310 1.162 0 40 BDAB Cc1ccc(N(C)c2cc(=O)[nH]c(=O)[nH]2)cc1C 34068909 VAKDBTJRZLQEIW-UHFFFAOYSA-N 245.282 1.448 0 40 BDAB in-vitro CCOCC(=O)N1CCn2nc(C3CC3)cc2C1 390828235 ALMNMXBYSLRPOT-UHFFFAOYSA-N 249.314 1.139 0 40 BDAB COC(=O)c1n[nH]c2c1Cc1ccccc1-2 5285596 FKCREFDXOWNQCJ-UHFFFAOYSA-N 214.224 1.768 0 40 BDAB Cc1ccnc(SC(=O)C(F)(F)F)n1 5748616 QVRPQBFLQUXEBB-UHFFFAOYSA-N 222.191 1.966 0 40 BDAB CCCCOCc1c(CO)cnc(C)c1O 13281643 RWJPXOBTSCURFW-UHFFFAOYSA-N 225.288 1.905 0 40 BDAB Cn1c(N)nc2ncc(-c3ccc(O)cc3)cc21 16052475 UGJXOCBVCWTJFP-UHFFFAOYSA-N 240.266 1.923 0 40 BDAB in-vivo Cc1ccc(NC(=S)NCCCO)cc1 16215799 JYQLCHQUDXGCOR-UHFFFAOYSA-N 224.329 1.664 0 40 BDAB C[C@@H](C(=O)O)c1ccc2c(c1)OCCO2 19726371 REEHPTZXDPTHNZ-SSDOTTSWSA-N 208.213 1.646 0 40 BDAB in-vitro CN(Cc1ccncc1)C(=O)c1cccnc1 42392559 DCIZANPTJDAAAS-UHFFFAOYSA-N 227.267 1.749 0 40 BDAB O=C(O)c1cc2n(n1)Cc1ccccc1NC2=O 39384775 UJAFZRQGQCBWFW-UHFFFAOYSA-N 243.222 1.195 0 40 BDAB O=C(CC[C@H]1CCCO1)N1CCCCC1 40073291 OVRMILYWUTVLFP-LLVKDONJSA-N 211.305 1.958 0 40 BDAB O[C@@H](CN1CCNCC1)c1ccc(Cl)cc1 20264161 UQVMSTCAYUXCTA-LBPRGKRZSA-N 240.734 1.279 0 40 BDAB CN(C)C(=O)c1cccc(OC[C@@H]2CCCO2)c1 40489469 ZUDYCGHWUMRFEK-ZDUSSCGKSA-N 249.310 1.946 0 40 BDAB Cc1cnc(I)nc1 40448295 PKPRQEHDJNWUHR-UHFFFAOYSA-N 220.013 1.390 0 40 BDAB CC(C)(O)[C@@]1(O)C[C@H](c2ccccc2)NO1 92580 VIUBWACGYGKAKW-ZYHUDNBSSA-N 223.272 1.112 0 40 BDAB Cc1nn(C)cc1CSCCC(=O)O 2537913 QFRFYAIOKZBWIF-UHFFFAOYSA-N 214.290 1.436 0 40 BDAB Cc1ccoc1C(=O)NCc1cccnc1 11692918 MPAXMFLLEJPUEE-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB CCNS(=O)(=O)c1ccc(Cl)nc1 8227319 DTQGXDPKOOIGBQ-UHFFFAOYSA-N 220.681 1.033 0 40 BDAB in-vitro C[C@H]1CCCC[C@@H]1OCCN1CCOCC1 46037516 WOLFTVOMQSFXSD-STQMWFEESA-N 227.348 1.914 0 40 BDAB O=C(NC1CC1)[C@H]1CC(c2ccc(F)cc2)=NO1 20602452 BELCFYYGSRAKPR-GFCCVEGCSA-N 248.257 1.597 0 40 BDAB Nc1cc(S(=O)(=O)NC2CC2)ccc1Cl 11801284 SXDQWWXNRZJEBB-UHFFFAOYSA-N 246.719 1.363 0 40 BDAB in-vitro CC(=O)Nc1nn(C)c2nc(C)cc(C)c12 1399391 XPOAKLOOULAASH-UHFFFAOYSA-N 218.260 1.544 0 40 BDAB CC(=O)CC(=O)NCCCN1CCCCCC1 1718854 KXDGZLFCRIRNFI-UHFFFAOYSA-N 240.347 1.348 0 40 BDAB N[C@H](CC(=O)O)c1cccnc1Cl 2530052 GSEPWXQOPVEDFD-ZCFIWIBFSA-N 200.625 1.210 0 40 BDAB CC(C)CC(=O)Nc1ccc(C(=O)O)cn1 41048736 JCCKECYRWRJTRY-UHFFFAOYSA-N 222.244 1.764 0 40 BDAB N[C@@H]1CCN(Cc2ccc(Br)o2)C1 50227863 ARSVSLJJGJZYQU-SSDOTTSWSA-N 245.120 1.575 0 40 BDAB CCCNC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 32895670 IDKQMRVTSMYNDL-ZACCUICWSA-N 223.316 1.908 0 40 BDAB CCc1c(Nc2ccc(C)cc2)nc(N)[nH]c1=O 8617771 HLJNEFHLYLLLGU-UHFFFAOYSA-N 244.298 1.967 0 40 BDAB CCn1c(=O)ccc2cnc(SC)nc21 33359282 RNYUFDKLBWLNCR-UHFFFAOYSA-N 221.285 1.533 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NC(C)(C)C 41749139 WUCNZTZCQFZGAI-BDAKNGLRSA-N 226.320 1.063 0 40 BDAB O=C(NCCn1cccn1)c1ccccc1Cl 28228969 PFYCNDMCGMVTAH-UHFFFAOYSA-N 249.701 1.967 0 40 BDAB COc1ccc(Cn2ccnc2C(=O)O)cc1 34068273 PFUPRYABWLCBQF-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB C[C@H]1COCCN1C(=O)c1ccc(F)cc1 37500431 RROGJRIDTWUHSK-VIFPVBQESA-N 223.247 1.687 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N[C@H](CC(=O)O)c1ccccc1 105756069 ZQGGISHTBSBBQS-ADEWGFFLSA-N 247.294 1.975 0 40 BDAB CN(C)/C=C/C(=S)NC(=O)OC(C)(C)C 104677151 SQPQECCAIKFHNF-VOTSOKGWSA-N 230.333 1.914 0 40 BDAB COc1ccc(CNC(=O)[C@H]2C[C@H]2C)cn1 12537102 JBRSVIYPKDXYEU-SCZZXKLOSA-N 220.272 1.362 0 40 BDAB COC(=O)c1sc(N2CCCC2)nc1N 1612292 WPWAIDNVUIJHLF-UHFFFAOYSA-N 227.289 1.112 0 40 BDAB COc1ccc(-c2cc(N)c(=O)[nH]n2)cc1 26420272 CILMMHOBAJASSR-UHFFFAOYSA-N 217.228 1.028 0 40 BDAB CCOC1=N[C@H](C(C)C)C(OCC)=NC1 26893900 HRAZLOIRFUQOPL-SNVBAGLBSA-N 212.293 1.895 0 40 BDAB in-vitro Cc1cc(Br)cn2cc(N)nc12 77254366 HNXIVIKEZUQSSO-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB CCO[C@H](C)C(=O)NCc1cccnc1OC 58160895 XOQWTXVFTBRHIX-SECBINFHSA-N 238.287 1.131 0 40 BDAB COc1ccc2nc(COCC(=O)O)[nH]c2c1 44881916 IUSBNXDRMMHNOZ-UHFFFAOYSA-N 236.227 1.173 0 40 BDAB COc1cc(CNC(=O)N2CCCC2)ccn1 45301366 HJPCIWLHUJQPBQ-UHFFFAOYSA-N 235.287 1.396 0 40 BDAB CCOC(=O)c1ccc2c(c1)[nH]c(=O)n2CC 12759554 MFSDAZAXDDRYOB-UHFFFAOYSA-N 234.255 1.526 0 40 BDAB Cc1cnc(C(=O)OCCOC(C)(C)C)cn1 63900984 QKNKHJSJJDOFIB-UHFFFAOYSA-N 238.287 1.757 0 40 BDAB O=c1[nH]c2ccccc2c(O)c1SCCO 13555251 YKAYEPQKBSVVBC-UHFFFAOYSA-N 237.280 1.318 0 40 BDAB Nc1cc(N)nc(Nc2ccccc2)n1 20153795 DFTQLAIFHXNSJU-UHFFFAOYSA-N 201.233 1.385 0 40 BDAB C[C@@H](CN1CCOCC1)N(C)Cc1ccccc1 69952049 CMXKYFBPEMLTAH-AWEZNQCLSA-N 248.370 1.839 0 40 BDAB Cc1nc(C2(N)CCCCC2)[nH]c(=O)c1C 69902627 KQZUVKJFVBPEQM-UHFFFAOYSA-N 221.304 1.505 0 40 BDAB O=C(CN1CCCCC1)NCc1ccco1 14193510 YFCDUZGZPKXWMK-UHFFFAOYSA-N 222.288 1.382 0 40 BDAB Oc1cccc(CNCCCn2cccn2)c1 67186406 VQRUBQBZBYVHQB-UHFFFAOYSA-N 231.299 1.769 0 40 BDAB CC(C)CNC(=O)CSc1nccn1C 7119033 HNKHCTCTUDXHKM-UHFFFAOYSA-N 227.333 1.284 0 40 BDAB COc1ccc2ccc(C(=O)O)nc2c1 21989485 SSPWZVIBFJTCAD-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB NC1(Cc2ccccc2F)CCOCC1 16771344 QKOYCZUJOQFUCJ-UHFFFAOYSA-N 209.264 1.876 0 40 BDAB COC(=O)c1ccc2[nH]c(C(=O)O)cc2c1 91366294 KDLHRCGYOILAFD-UHFFFAOYSA-N 219.196 1.653 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(c2ccc3c(c2)CCO3)C1 83255654 NJLWXFTWLGGGMP-SECBINFHSA-N 247.250 1.059 0 40 BDAB C1CCn2c(nnc2C2CCNCC2)C1 83286513 MJWDIRGKIDJHDC-UHFFFAOYSA-N 206.293 1.081 0 40 BDAB in-vitro CCOCc1nc([C@H]2CCCCCN2)no1 96001521 FZGGLOHFMLBXPM-SECBINFHSA-N 225.292 1.811 0 40 BDAB COC(=O)CCNCc1ccccc1Cl 19736866 AFYMYRCGBNJAEE-UHFFFAOYSA-N 227.691 1.993 0 40 BDAB Nc1cccc([C@H](O)CN2CCCCC2)c1 19731499 JLWZJHWOSRAISP-CYBMUJFWSA-N 220.316 1.788 0 40 BDAB in-vitro Cc1nn(CN2CCOCC2)c(=S)s1 19875024 PFRNASYOOILIQQ-UHFFFAOYSA-N 231.346 1.272 0 40 BDAB COc1ccccc1NC(=O)CSC 9502775 ILALGKGMZJQOHO-UHFFFAOYSA-N 211.286 1.997 0 40 BDAB CCOC(=O)c1cc(Cl)nnc1Cl 71864378 KVWIASCXKZVAQG-UHFFFAOYSA-N 221.043 1.960 0 40 BDAB in-vitro CCNC1CCN(C(=O)OCC)CC1 19965271 JIMQXTXDTCPATE-UHFFFAOYSA-N 200.282 1.217 0 40 BDAB CCc1nc([C@H](C)NCC2OCCO2)cs1 97374486 QPDFOWQEWKRMOY-QMMMGPOBSA-N 242.344 1.729 0 40 BDAB C[C@H](N)c1nc(COc2ccccc2)n[nH]1 61843880 OWNNAIWHGTUQHC-QMMMGPOBSA-N 218.260 1.403 0 40 BDAB CC(C)=CC(=O)N[C@H]1CC[C@@H](C(=O)O)C1 85006358 YSDWHLRLCJSTOX-BDAKNGLRSA-N 211.261 1.322 0 40 BDAB C[C@H]1C[C@@H](C)CN(C[C@H](O)CNC2CC2)C1 36950433 SRGZXIQVTVCGOL-NTZNESFSSA-N 226.364 1.077 0 40 BDAB CN(C(=O)CN1CCCC1=O)C1CCCC1 32842144 QCCMSBVLSZBWCX-UHFFFAOYSA-N 224.304 1.010 0 40 BDAB CCOC(=O)Cc1cnc(Cl)nc1Cl 72206848 WCIGLYJCLFKXQG-UHFFFAOYSA-N 235.070 1.889 0 40 BDAB COC(=O)c1ccnc2c1cnn2C(C)C 35655641 FKDKUVVZZGJRLZ-UHFFFAOYSA-N 219.244 1.799 0 40 BDAB CC(C)OCCCN[C@@H]1CCC[C@@H]1N 218873731 ARDDYTTVTDFFBK-WDEREUQCSA-N 200.326 1.271 0 40 BDAB COC(=O)[C@@H]1CCc2nc(S)ncc2C1 217768390 ABQPXDQJZMHPDT-ZCFIWIBFSA-N 224.285 1.043 0 40 BDAB O=C(O)c1cccn2c(C3CCOCC3)nnc12 84077575 DHESRXPSQJVKEF-UHFFFAOYSA-N 247.254 1.322 0 40 BDAB COc1ccc([C@@]2(C)NC(=S)N(C)N2)cc1 225346791 XWDNANHLOQFWLT-NSHDSACASA-N 237.328 1.192 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1ccc(F)cc1 229552905 QALKHIZHKKYBKG-ZWNOBZJWSA-N 223.291 1.729 0 40 BDAB Cc1cc(-c2nc(-c3cnccn3)no2)no1 84508523 LBXAEEIGTFDSHD-UHFFFAOYSA-N 229.199 1.490 0 40 BDAB CCNS(=O)(=O)[C@H]1CCN(CC(C)(C)C)C1 97235461 HXYBGVMHIQRJID-JTQLQIEISA-N 248.392 1.046 0 40 BDAB Cn1c(C(=O)O)cc2ccc(Cl)nc21 238529501 LZPCTBKAYNLLQC-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@H]1CCn2cncc2C1 96785908 YPYWTJPPEWKECY-NEPJUHHUSA-N 247.342 1.847 0 40 BDAB CC(C)n1cccc1C(=O)N[C@@H](C)c1ncon1 97232903 CSNBNCSOUPIKGI-VIFPVBQESA-N 248.286 1.943 0 40 BDAB Cc1cc(S(=O)(=O)N2CCCO2)ccc1F 96008904 ABPMMTMHUSXFEG-UHFFFAOYSA-N 245.275 1.460 0 40 BDAB C[C@H]1CCC(=O)[C@H]1NC(=O)OC(C)(C)C 95891410 FFYYOUIUVZSYIJ-CBAPKCEASA-N 213.277 1.879 0 40 BDAB CNC[C@H]1CC[C@@]2(CCOC(C)(C)C2)O1 242548212 LDCGOVCOSZSMCK-PWSUYJOCSA-N 213.321 1.713 0 40 BDAB Cn1ncc(C(=O)O)c1-c1ncccc1Cl 604941647 RIXUWUUSHDTHKK-UHFFFAOYSA-N 237.646 1.834 0 40 BDAB CCOC(=O)c1sc(COC(C)=O)nc1C 526059783 CTXHGISRXSXMHW-UHFFFAOYSA-N 243.284 1.691 0 40 BDAB COc1cccnc1N1[C@H]2CC[C@H]1CC(O)C2 128585485 BIYGNJYKBIGVDU-UWVGGRQHSA-N 234.299 1.582 0 40 BDAB CC(C)[C@H](O)c1c(Cl)nc(N)nc1Cl 575444828 VOVINIDIEWYSDA-YFKPBYRVSA-N 236.102 2.055 0 40 BDAB CC(C)n1nc(Br)cc1N 694972229 NWMJIZNDQSSWNG-UHFFFAOYSA-N 204.071 1.809 0 40 BDAB COCC(=O)N[C@@H](C)CCc1ccco1 47741203 XDRSKOMZRBMFCT-VIFPVBQESA-N 211.261 1.363 0 40 BDAB CCCN1C[C@H](O)CC2(CCOCC2)C1 880590479 ZIUWPPJNBRTCEV-LLVKDONJSA-N 213.321 1.260 0 40 BDAB OCc1cc(Br)cc2c1OCC2 95348380 GKNBCOJLIKMBPP-UHFFFAOYSA-N 229.073 1.876 0 40 BDAB in-vitro CC(C)OCCCN1CCC[C@H](CCO)C1 95351196 CQQPRXUJDMNYIY-CYBMUJFWSA-N 229.364 1.896 0 40 BDAB Cc1nnc(CN2CCCSCC2)n1C 95441993 UQXMXZIDPGDQEJ-UHFFFAOYSA-N 226.349 1.062 0 40 BDAB NC(=O)c1ccc(NC(=O)c2cnco2)cc1 224060552 ZCXGVLUNOQNWAS-UHFFFAOYSA-N 231.211 1.026 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@H](CCN)C1 15446210 HRNKSMLMHBPKNE-SNVBAGLBSA-N 212.337 1.620 0 40 BDAB CCOC(=O)c1ccc(-n2nc(C)cc2C)nn1 1775969577 BQFYUQTVVMZLIK-UHFFFAOYSA-N 246.270 1.456 0 40 BDAB O=C1Nc2cccnc2NC2=C1CSC2 5487692 FGGMEKJKOVNCPW-UHFFFAOYSA-N 219.269 1.447 0 40 BDAB N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1 5162359 DVQVJRFKIRFPAA-ZDUSSCGKSA-N 241.294 1.590 0 40 BDAB COc1ccccc1CN1C(=O)C=CC1=O 19972227 INTANGYVJGGIGY-UHFFFAOYSA-N 217.224 1.120 0 40 BDAB Cc1cnc([C@H]2CN(C(=O)CC3CC3)CCO2)[nH]1 205685790 WPZCQIXCSLVKSQ-LLVKDONJSA-N 249.314 1.418 0 40 BDAB CNCCCNC/C=C/c1ccccc1 8376902 SLOMLOMTVOVWHG-WEVVVXLNSA-N 204.317 1.899 0 40 BDAB NC1=N[C@H](Nc2ccc(Cl)cc2)N=N1 15020931 WUEWFHXUMTZCFR-QMMMGPOBSA-N 209.640 1.816 0 40 BDAB O=C(NCC(F)(F)F)OCC(F)(F)F 39947120 CBJPHCVYTHPREU-UHFFFAOYSA-N 225.088 1.837 0 40 BDAB in-vitro C[C@H](O)CN(Cc1ccc(F)cc1)C[C@H](C)O 23281210 AQTMFJLZIGJQJP-QWRGUYRKSA-N 241.306 1.389 0 40 BDAB Cc1nc2ccccc2c(=O)n1-c1nncs1 1270804 FQDCWMSRHJTWNJ-UHFFFAOYSA-N 244.279 1.546 0 40 BDAB CCOc1ccc([C@H]2CC(=O)NC2=O)cc1 197411 WZHOCLCWGGMOLJ-SNVBAGLBSA-N 219.240 1.215 0 40 BDAB COCCNCc1cc2ccccc2n1C 16941699 AKBANWNVYDVGFP-UHFFFAOYSA-N 218.300 1.914 0 40 BDAB CCOC(=O)c1ccnc(Br)c1N 89984895 RQAUFKLDTVVMDP-UHFFFAOYSA-N 245.076 1.603 0 40 BDAB CCCC[C@@H](CC[C@@H](C)O)C(=O)NCCO 2287419 SYMHNBYKGBAQQU-MNOVXSKESA-N 231.336 1.062 0 40 BDAB CC[C@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 345769 YPZYSSGUWYZGGE-QWRGUYRKSA-N 233.267 1.967 0 40 BDAB Cn1ccnc1COc1ccc(CO)cc1 32625208 OESXAOYFSFVFKU-UHFFFAOYSA-N 218.256 1.491 0 40 BDAB in-vitro CCn1ncc(C(=O)O)c1C(F)(F)F 41043548 ZRJYUDXJXUVNFC-UHFFFAOYSA-N 208.139 1.620 0 40 BDAB in-vitro O=Cc1cccc(OCC(=O)NC2CC2)c1 7263391 FDNRYGWOOKWVCV-UHFFFAOYSA-N 219.240 1.157 0 40 BDAB Cc1cnc(C(=O)NCCN2CCCCC2)cn1 46855212 QXONUZZYGCXTPO-UHFFFAOYSA-N 248.330 1.001 0 40 BDAB CCC(=O)Nc1nc(N)n(-c2ccccc2)n1 521630 VOYHELQKFASJIP-UHFFFAOYSA-N 231.259 1.198 0 40 BDAB c1cc(-c2nc([C@@H]3CCCCN3)no2)[nH]n1 57940004 JKHMQNYZLIJBMG-ZETCQYMHSA-N 219.248 1.274 0 40 BDAB COc1ccc(N)cc1C(=O)NCc1ccco1 20156059 AGHBJBMAXUDUHR-UHFFFAOYSA-N 246.266 1.800 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H]2CN)cc1F 104313901 ACJYHRUFCSEKEF-NSHDSACASA-N 236.290 1.697 0 40 BDAB CC(=O)O[C@H]1[C@H]2[C@H]3S[C@H]4[C@H]1[C@@H]1[C@H]2CC[C@H]3[C@H]41 104276147 WUYWDGFGKXAKCS-YZVUSDOOSA-N 236.336 1.934 0 40 BDAB Cc1cc(F)ccc1NC(=O)c1ccc(O)nn1 23968988 UNQHTXMQGWFTTD-UHFFFAOYSA-N 247.229 1.882 0 40 BDAB CC(C)[C@@H](O)CCNC(=O)c1cccc(F)c1 76022728 OZPQWFHTVBLVSL-LBPRGKRZSA-N 239.290 1.963 0 40 BDAB CCCn1nccc1CNCc1cn(C)nc1C 20349862 SLAOEXZHCPMQHB-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CNc1ncnc2cc(C(=O)O)ccc12 1293138 GQQZLSKOGOTHBN-UHFFFAOYSA-N 203.201 1.370 0 40 BDAB CCc1ccc(CC(=O)NCCN(C)C)cc1 174980333 KMTWWDIYPDMHRS-UHFFFAOYSA-N 234.343 1.469 0 40 BDAB O=C(O)c1cccc(N2CCCNC2=O)c1 43323311 TWIMAQLGJSZRPW-UHFFFAOYSA-N 220.228 1.305 0 40 BDAB in-vitro COCCc1ccc(OCC(=O)O)cc1 20283886 JDRZORLFZNKEIZ-UHFFFAOYSA-N 210.229 1.339 0 40 BDAB CCCOc1ccc(CN[C@H](C)C(N)=O)cc1 35148814 NAGRBZXDQGPRAG-SNVBAGLBSA-N 236.315 1.439 0 40 BDAB NC[C@](O)(c1ccccc1)C(F)(F)F 26500617 DKZXEFKUTNBVTE-QMMMGPOBSA-N 205.179 1.395 0 40 BDAB in-vitro C[C@@H](CO)NCc1c(F)cccc1Cl 35602656 XRJDFGBXFZDUQE-ZETCQYMHSA-N 217.671 1.950 0 40 BDAB CC(=O)N1CCN[C@@H](Cc2ccccc2)C1 62608769 ZHUDHDBBTAHJBN-ZDUSSCGKSA-N 218.300 1.049 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(CNC(C)=O)cc1 70243042 SAXHRKLHYIAAMR-JTQLQIEISA-N 248.326 1.851 0 40 BDAB C[C@@H](O)[C@H]1C(=O)N2[C@H]1CCOC21CCCCC1 4114469 DLBJAFKAZQRGJO-OUAUKWLOSA-N 239.315 1.275 0 40 BDAB O=C(O)c1cc(-c2ccc3c(c2)OCO3)[nH]n1 4243857 LMXODXZANYFXPY-UHFFFAOYSA-N 232.195 1.504 0 40 BDAB in-vitro Cc1nnsc1C(=O)Nc1ccccn1 4304707 RRKNXXLDDFDSSK-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NCCc1ccccc1 4784835 OYMMAXHIFBIWKQ-NSHDSACASA-N 249.310 1.846 0 40 BDAB Cn1c([C@@H]2COc3ccccc3O2)n[nH]c1=S 5730874 AXQYFFSCZDILKM-VIFPVBQESA-N 249.295 1.990 0 40 BDAB NC(=O)CCSc1nncn1-c1ccccc1 7032064 VBRZHTCRHVLCAA-UHFFFAOYSA-N 248.311 1.235 0 40 BDAB CCN1CCC(NC(=O)c2ccccc2)CC1 16580457 ADJDDCLUGPVSCT-UHFFFAOYSA-N 232.327 1.901 0 40 BDAB O=C(c1ccc(Cl)cc1)N1CCC(O)CC1 19780664 VEXLZSWFSWYAON-UHFFFAOYSA-N 239.702 1.937 0 40 BDAB O=C1CNCCN1c1ccc(C(F)(F)F)cc1 71558717 DMBTUCHPVDVZGE-UHFFFAOYSA-N 244.216 1.642 0 40 BDAB COCCCC(=O)N(C)c1cccc(C)n1 72288132 RITSDNWFCSYNJE-UHFFFAOYSA-N 222.288 1.779 0 40 BDAB Cc1ncccc1C(=O)N1C[C@H](C)N[C@@H](C)C1 94649200 DASVEWZVWNZLIE-UWVGGRQHSA-N 233.315 1.212 0 40 BDAB C[C@@H]1CCCC[C@H]1N(C)CC1OCCO1 97103344 ABSSMBVWABRUMG-GHMZBOCLSA-N 213.321 1.870 0 40 BDAB CCCCCS(=O)(=O)N[C@H]1CCO[C@@H]1C 97115557 DFXMZYCYXOFRAS-ZJUUUORDSA-N 235.349 1.273 0 40 BDAB CCOc1nc(C)cn2nc(C(=O)O)cc12 409422939 MZFWLUIQXBXNBU-UHFFFAOYSA-N 221.216 1.135 0 40 BDAB CC(C)C[C@@H](CNC(=O)OC(C)(C)C)C(N)=O 84737319 MCAXXMGJQPNVFP-VIFPVBQESA-N 244.335 1.659 0 40 BDAB CCCn1nnnc1CSCc1ccccn1 95991009 KTPCGUMHSJINHY-UHFFFAOYSA-N 249.343 1.912 0 40 BDAB Cc1n[nH]c(=S)n1-c1cccc(N)c1 88611737 YODJCLWRQOQRJS-UHFFFAOYSA-N 206.274 1.821 0 40 BDAB in-vitro O=C(O)[C@@H]1CCN(c2ccc(Cl)nn2)C1 62133214 HKXHYSBPHDDVIJ-ZCFIWIBFSA-N 227.651 1.041 0 40 BDAB Cc1ccc([C@@]2(C(=O)O)C[C@H]2C(=O)O)cc1 39273986 RIDXNPOAOROPNF-CABZTGNLSA-N 220.224 1.422 0 40 BDAB Cc1cc(O)cc([C@H]2CCCN(C)C2)n1 72381210 DXCJWFDNSCCFCK-JTQLQIEISA-N 206.289 1.905 0 40 BDAB COc1ccc(Cn2ccc(=O)c(O)c2C)cc1 39171290 FCUCPLBUWHLFAQ-UHFFFAOYSA-N 245.278 1.919 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)C1CCCCC1 36966811 RDQVGLDLIKZCOJ-QMMMGPOBSA-N 213.277 1.546 0 40 BDAB in-vitro Cc1c(C(=O)O)c(Br)nn1C 214942573 IXZQNNPSPLBXNJ-UHFFFAOYSA-N 219.038 1.189 0 40 BDAB CNCc1ccc(C[C@@H]2CNC(=O)OC2)s1 218692252 YUIPYMPUBRXZMK-MRVPVSSYSA-N 240.328 1.366 0 40 BDAB COc1ccc([C@@H](O)[C@H]2CCCNC2)cc1 32013936 NREMDLGKOIBGJD-WCQYABFASA-N 221.300 1.728 0 40 BDAB CNCCc1ccc(-c2ccnn2C)cc1 521398350 YAMRUNLSRJMCFK-UHFFFAOYSA-N 215.300 1.849 0 40 BDAB c1ncc(-c2ccc(C[C@H]3CCNC3)nn2)cn1 72388944 IKMJDSAUGVATOV-SNVBAGLBSA-N 241.298 1.086 0 40 BDAB CCC(CC)(CNC(=O)C1CC=CC1)C(=O)O 137641453 CSVQCXJCDTYZDD-UHFFFAOYSA-N 239.315 1.960 0 40 BDAB C[C@@H](Oc1cccc2ccc(=O)[nH]c12)C(=O)O 41671354 ALBHRCHWJJUFSG-SSDOTTSWSA-N 233.223 1.380 0 40 BDAB O=C(O)Cc1cccc(N2CCOCC2)c1 82364652 PHYABWXDVNSHNW-UHFFFAOYSA-N 221.256 1.150 0 40 BDAB CCOC(=O)c1nc(CNc2ccccc2)n[nH]1 85385714 CNFXJNCHEOEHHP-UHFFFAOYSA-N 246.270 1.594 0 40 BDAB O=C(NCCc1cncnc1)c1ccco1 225587027 DULKPBIVIFNUEC-UHFFFAOYSA-N 217.228 1.042 0 40 BDAB c1cnc(SC[C@H]2CCCNC2)nc1 43471682 LIQVSECNEXHLCJ-VIFPVBQESA-N 209.318 1.568 0 40 BDAB COc1ccc(OC)c(C(=O)c2ncco2)c1 43210570 ROPHQAMQKMBAQD-UHFFFAOYSA-N 233.223 1.923 0 40 BDAB Cc1ccccc1-c1cnn(CCO)c1 49812407 LFFRMRBUDZFLIS-UHFFFAOYSA-N 202.257 1.851 0 40 BDAB O=C(O)[C@@H]1Cc2[nH]c3ccccc3c2C1 82912787 CZPPLLMBYBGABA-ZETCQYMHSA-N 201.225 1.967 0 40 BDAB COC(=O)[C@](F)(Cl)Br 97436598 XGXIDUUBFBHEMM-GSVOUGTGSA-N 205.410 1.416 0 40 BDAB COc1cccc(C=O)c1OCC1OCCO1 95733043 PODYKCAMIWHVRX-UHFFFAOYSA-N 238.239 1.259 0 40 BDAB CC[C@H]([C@H](N)c1cccc(F)c1)S(C)(=O)=O 96524896 RUEODEQCTMMNTB-GHMZBOCLSA-N 245.319 1.649 0 40 BDAB CC[C@H](C)NC(=O)NCCCO[C@@H]1CCOC1 96461907 XTJNTKGKPWUQPW-WDEREUQCSA-N 244.335 1.280 0 40 BDAB O=C(OCCN1CCSCC1)c1ccco1 96466271 DVPCHDFGASNIHR-UHFFFAOYSA-N 241.312 1.485 0 40 BDAB Cc1cccc(-c2c(N)cnn2CCO)c1 96527544 QYWXFNVUUQMQQJ-UHFFFAOYSA-N 217.272 1.433 0 40 BDAB CCN1c2ccccc2CC[C@H]1C(=O)O 96510393 BFCAEXLSVJEQQN-NSHDSACASA-N 205.257 1.912 0 40 BDAB Cn1nc(N)cc1C(=O)N1CCCCCC1 258242460 ZZKYHDPGMVIZEF-UHFFFAOYSA-N 222.292 1.019 0 40 BDAB Cn1ccnc1-c1cnc(C[C@@H]2CCNC2)cn1 257318363 VNOXNQMWKYYZAO-JTQLQIEISA-N 243.314 1.029 0 40 BDAB Cc1cc2cnc(C)n2c([C@@H]2CCCNC2)n1 585261108 SELAIUUHCANWSW-LLVKDONJSA-N 230.315 1.813 0 40 BDAB Cn1cc(NC(=O)NCc2ccco2)ccc1=O 55339308 PWKWPMYWFMJWAR-UHFFFAOYSA-N 247.254 1.300 0 40 BDAB CC(C)(C)OC(=O)c1nnsc1N 74941964 XFGPBFBRSAXUTC-UHFFFAOYSA-N 201.251 1.076 0 40 BDAB N[C@@H](CSC(F)(F)C(F)(F)F)C(=O)O 95918450 MPXJTTZKVOIIPB-REOHCLBHSA-N 239.165 1.287 0 40 BDAB Cc1cc(S(C)(=O)=O)cc(C(=O)O)c1C 84086020 AKRNQKORJSYLCB-UHFFFAOYSA-N 228.269 1.405 0 40 BDAB in-vitro COc1cc(OC)nc(N2CCC(F)(F)C2)n1 342940679 UIFSTUZRNJSZJC-UHFFFAOYSA-N 245.229 1.339 0 40 BDAB O=C1NCCOc2cc(C3CC3)cc(F)c21 224765841 IOFQVMUCCOQTAD-UHFFFAOYSA-N 221.231 1.825 0 40 BDAB CC(=O)N1CCN(c2ccc(N)cc2F)CC1 20474802 HPXIFGKYQDWYGN-UHFFFAOYSA-N 237.278 1.076 0 40 BDAB CN(C)CCCNC(=S)NC(C)(C)C 35082205 ZYVQMBUCZSLKOG-UHFFFAOYSA-N 217.382 1.201 0 40 BDAB COC(=O)c1[nH]c(=O)[nH]c1-c1ccccc1 5526336 XVGLQUUUUNLJAY-UHFFFAOYSA-N 218.212 1.157 0 40 BDAB C[C@@](N)(C(=O)O)c1ccc(F)c(F)c1 19506248 GWJPPLBNNLFIBO-VIFPVBQESA-N 201.172 1.223 0 40 BDAB c1cc2cc(C[C@H]3CNCCOC3)ccc2[nH]1 205703303 IHZGCOJGIKLUAV-LBPRGKRZSA-N 230.311 1.946 0 40 BDAB C[C@H]1CC[C@H](C(=O)O)N1C(=O)OC(C)(C)C 2541724 BSAYEGDCKUEPNE-JGVFFNPUSA-N 229.276 1.859 0 40 BDAB O[C@@H](Cn1cnnc1)c1ccccc1Cl 95438544 AKWPYHUOMNETLE-JTQLQIEISA-N 223.663 1.665 0 40 BDAB Cc1cc(CNC(=O)c2ccccn2)ncn1 585359422 JKUDIESJIZCGSQ-UHFFFAOYSA-N 228.255 1.110 0 40 BDAB CSCC[C@H](O)CNC(=O)[C@@H]1CC=CCC1 1775967294 ZDKDVVBEGRNZBZ-MNOVXSKESA-N 243.372 1.573 0 40 BDAB CCC(=O)Nc1ccc2nccnc2c1 3196177 ZWSSBXRDEAKAAW-UHFFFAOYSA-N 201.229 1.978 0 40 BDAB O=C(COc1ccccc1CO)N1CCCC1 20032679 IOVBWZVHCWENTP-UHFFFAOYSA-N 235.283 1.180 0 40 BDAB NC[C@@H]1CCN(C(=O)c2cc(F)cc(F)c2)C1 50246311 NMAYFYRCYMHFPD-QMMMGPOBSA-N 240.253 1.386 0 40 BDAB CO[C@H]1CN[C@@H](c2nc(-c3cccnc3)c[nH]2)C1 40637903 YSCCZNNXGFUKFS-GHMZBOCLSA-N 244.298 1.521 0 40 BDAB in-vitro COc1ccc([C@H](O)[C@H]2CCCN2)cc1 32011721 CPOJMIWZUKSHFY-NEPJUHHUSA-N 207.273 1.481 0 40 BDAB in-vitro COc1ccc(CNCc2cnn(C)c2)cc1 2536042 VSGAXSYJAKVQPX-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1 2508551 KHJIADKXPXTFQQ-UHFFFAOYSA-N 248.669 1.998 0 40 BDAB CC/C=C(\C)C(=O)N1CCO[C@@H](CC)C1 101395511 VPYJVDCDPXPNNL-RUYJGKKWSA-N 211.305 1.980 0 40 BDAB COc1cc(N)c(Cl)cc1NC(C)=O 1669697 NLYLTPUOCQVKSY-UHFFFAOYSA-N 214.652 1.889 0 40 BDAB CCOP(=O)(OCC)c1ccc[nH]1 1691564 PMNVXQUVEZELCI-UHFFFAOYSA-N 203.178 1.906 0 40 BDAB CC(C)(C)C(=O)Nc1cccc(C(=O)O)n1 4352686 NNOSXJAPJZOTKE-UHFFFAOYSA-N 222.244 1.764 0 40 BDAB O=C(O)/C=C/C(=O)O[C@@H]1C[C@@H]2CC[C@H]1C2 4844183 LYWHMRGFYPLVAT-GYPDQYIGSA-N 210.229 1.359 0 40 BDAB COc1ccc(CCNC(=O)NC2CC2)cc1 32843699 QLYHZEBFEWJQMT-UHFFFAOYSA-N 234.299 1.699 0 40 BDAB C[C@H](NC(=O)C1CC1)[C@H](O)c1ccccc1 6175456 BRGUUYJJRUZUIE-CABZTGNLSA-N 219.284 1.635 0 40 BDAB COCCNC(=S)Nc1ccc(O)cc1 7526184 PVQDABFLLBIRQZ-UHFFFAOYSA-N 226.301 1.325 0 40 BDAB CCSc1nnc(S)c2[nH]cnc12 8581306 BPNUZYLXBCNKJG-UHFFFAOYSA-N 212.303 1.754 0 40 BDAB Cc1cccc(Nc2nc(=O)c(C)n[nH]2)c1C 8738164 YTULNYORLPOLFD-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB CN[C@@H](CN)c1c(F)cccc1Cl 50269878 ZJYXZZRBIYAUPX-QMMMGPOBSA-N 202.660 1.698 0 40 BDAB NC(=O)Nc1cc(Cl)ccc1C(=O)O 22144557 XASXTCYIFHJOFC-UHFFFAOYSA-N 214.608 1.529 0 40 BDAB in-vitro CC(C)n1nccc1NC(=O)c1cnccn1 22289521 AXYBWROIBYQIBJ-UHFFFAOYSA-N 231.259 1.506 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)c(N)c1 20157486 HQPDQPHGRKFVGD-UHFFFAOYSA-N 218.253 1.170 0 40 BDAB CC(=O)c1c(C)[nH]c(C(=O)NC(C)C)c1C 9364240 RRWGCXAHTNANJS-UHFFFAOYSA-N 222.288 1.972 0 40 BDAB Cc1cnc(C(=O)NCc2ccco2)cn1 9452451 NNQVNSRBOJYWDL-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB O=S(=O)(c1ccc(F)cc1)n1cccn1 2736779 TYZGOFSXDBLNNK-UHFFFAOYSA-N 226.232 1.259 0 40 BDAB CC[C@H](C)NC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 104029679 BABKZHVRTFWOCI-GSVPJAPCSA-N 237.299 1.099 0 40 BDAB Cc1cc(C)n(CCNC(=O)c2ccoc2C)n1 28573883 NHQMJTNAKCJQLM-UHFFFAOYSA-N 247.298 1.831 0 40 BDAB COC(=O)[C@@H](C)N(C)Cc1ccncc1 43628450 ZDDUGBWWRPOGQB-SECBINFHSA-N 208.261 1.075 0 40 BDAB COC1=C(O)[C@@H](OC)C=C(/C=C/CO)C1 100497309 KPSUIVGLTSOENJ-NWALNABHSA-N 212.245 1.296 0 40 BDAB Nc1ccc2nn(-c3cccnc3)nc2c1 57353845 GYIYNIMOYFJKIZ-UHFFFAOYSA-N 211.228 1.398 0 40 BDAB c1ccc(CN2C[C@@H]3C[C@H](CN3)C2)cc1 106574700 AUBHIHZMGUSHQY-OLZOCXBDSA-N 202.301 1.480 0 40 BDAB COc1ccccc1[C@H]1CCC(=O)NC1=O 57939535 OFWUGJVIHNKZSV-SECBINFHSA-N 219.240 1.215 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(C2CC2)[C@@H]1c1ccccn1 66032866 KVHUHEDENOYWPU-SKDRFNHKSA-N 246.266 1.218 0 40 BDAB CCOCC(=O)Nc1cccc(C(=O)O)c1 2069575 XAWMZMVMSLIZPJ-UHFFFAOYSA-N 223.228 1.360 0 40 BDAB COc1ccc(-c2ccc(OCCN)nn2)cc1 61957826 SWPLJKYCWHXHBG-UHFFFAOYSA-N 245.282 1.490 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1ccccc1=O 12938532 GLMQSTVQKUDYAV-VXGBXAGGSA-N 248.326 1.638 0 40 BDAB CNC(=O)[C@@H](C)OCc1cccc(OC)c1 69414345 VIKBLYDMGCKMHW-SECBINFHSA-N 223.272 1.346 0 40 BDAB COC(=O)c1c[nH]c2c(Cl)cccc2c1=O 62716032 WBLOOBQTXIVXKV-UHFFFAOYSA-N 237.642 1.968 0 40 BDAB C[C@@H](NC(=O)NCCc1ccccc1)C(=O)O 8606850 UWDOKRADJLPKKA-SECBINFHSA-N 236.271 1.001 0 40 BDAB CC(C)(NC(=O)CCc1ccccc1)C(=O)O 39135730 ZLIKXSJUWQYAIZ-UHFFFAOYSA-N 235.283 1.599 0 40 BDAB COC(=O)c1cccc(NCc2nccn2C)c1 49801939 NGWLNLBNADYOQK-UHFFFAOYSA-N 245.282 1.819 0 40 BDAB CC(=O)COC(=O)c1cc(=O)c2ccccc2o1 6186102 VMIIHVOLNDJHCN-UHFFFAOYSA-N 246.218 1.539 0 40 BDAB COc1cc(OC)cc(C(=O)n2cccn2)c1 6126776 ALUOWFSATSZPGG-UHFFFAOYSA-N 232.239 1.589 0 40 BDAB Cc1ccccc1OC[C@@H](O)Cn1ccnc1 27755777 IKRGYRVFFMWICY-LBPRGKRZSA-N 232.283 1.631 0 40 BDAB O=C(NCCC1CCCCC1)N1CCOCC1 65592514 NZBSJWNOWBFNFU-UHFFFAOYSA-N 240.347 1.999 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)NCc1ccccc1 6746568 KQIMITZVOIMIMV-NSHDSACASA-N 248.282 1.445 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)NC1CCCCCCC1 6760965 UZOXCZPEXYPXNF-QWRGUYRKSA-N 239.315 1.936 0 40 BDAB CCOC(=O)c1nnc(-c2ccncc2)o1 6822739 FAKFDZBAFPGQEV-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB in-vitro CNC[C@@H]1CCN(C(=O)c2ccc(OC)cc2)C1 71143981 YDJKKUJJHPJNGA-NSHDSACASA-N 248.326 1.377 0 40 BDAB c1ccc(OCc2noc(C3CNC3)n2)cc1 92699536 YIGVCGRQMCUSMW-UHFFFAOYSA-N 231.255 1.335 0 40 BDAB Nc1ncc(-c2cccc(CO)c2)cn1 71791937 KZVJQWYXAGVTFH-UHFFFAOYSA-N 201.229 1.218 0 40 BDAB CCO[C@H](C)C(=O)Nc1ncccc1F 97110806 HULZCTKSURLAST-SSDOTTSWSA-N 212.224 1.584 0 40 BDAB CC[C@H](C(=O)Nc1cc(C)ccn1)N(C)C 84718740 CSNASPQSYAAEIN-SNVBAGLBSA-N 221.304 1.669 0 40 BDAB CCOC(=O)COc1cccc(F)c1F 62610833 RVOOCHGMBAYWJC-UHFFFAOYSA-N 216.183 1.907 0 40 BDAB C[C@H]1CNC[C@@H](C)CN1C(=O)OC(C)(C)C 1554770438 SZYKEFDUYXJPLR-ZJUUUORDSA-N 228.336 1.851 0 40 BDAB CCn1ncc(-c2nnc(N)s2)c1C1CC1 408717502 DENURJVKEXAXAG-UHFFFAOYSA-N 235.316 1.881 0 40 BDAB CCn1nc(C)cc1C(=O)NCc1ccccn1 34902909 MPOJMNQTJSBCLN-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB CCCNC(=O)NCc1ccc2c(c1)OCO2 41450715 IIAVTWFNOFAPBT-UHFFFAOYSA-N 236.271 1.625 0 40 BDAB CCOCc1ccnn1CC(F)(F)F 408716971 UEZJCEBHNZFIGW-UHFFFAOYSA-N 208.183 1.982 0 40 BDAB O=C1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)O)N1 33975865 SZOMBCQXORQIFV-SCZZXKLOSA-N 239.658 1.397 0 40 BDAB CCN1CCC[C@H](c2nc(C)cc(O)n2)C1 72361085 RKBJYWZHXAGGSD-JTQLQIEISA-N 221.304 1.690 0 40 BDAB Cc1ccnc(C2CN(c3cnccn3)C2)n1 72381638 CCBSMADBKSORGH-UHFFFAOYSA-N 227.271 1.179 0 40 BDAB Cc1nc(N)c2ccc([C@H]3CCCN3)nc2n1 72343705 JKIXTULEMVDAAB-SECBINFHSA-N 229.287 1.340 0 40 BDAB COc1cccc2c1CC[C@@H](C(=O)O)C2 39274931 WYCIVOOAIQZDGE-SECBINFHSA-N 206.241 1.885 0 40 BDAB NCc1ccc(I)nc1 72225924 GJLUJVBIKCHHEH-UHFFFAOYSA-N 234.040 1.145 0 40 BDAB O=C(O)[C@@H]1CCCCN1c1ccnc(Cl)n1 72203528 WZSLQXQKCGOYQO-ZETCQYMHSA-N 241.678 1.574 0 40 BDAB Cn1ccc(NC(=O)NCc2ccc(F)cc2)n1 10584947 DWIRQAKQRKHSKU-UHFFFAOYSA-N 248.261 1.881 0 40 BDAB CCOC(=O)c1cnc2ncnn2c1C1CC1 47476073 GAQRFWDFNIVRNF-UHFFFAOYSA-N 232.243 1.178 0 40 BDAB O=C(OCc1ccccc1)N1CCOCC1 41107798 UYTOAOYDBSKSFI-UHFFFAOYSA-N 221.256 1.655 0 40 BDAB CCCNC(=O)c1ccc(NCC)c(N)c1 225405369 ROIANJBZHCPQBO-UHFFFAOYSA-N 221.304 1.840 0 40 BDAB Cn1ncnc1-c1ccc(C(=O)O)cc1 61811304 DQWAODQLNJKZFA-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro Cc1ccc(Br)c(N)c1N 197549887 HUMZPMXYUUNFIX-UHFFFAOYSA-N 201.067 1.922 0 40 BDAB Cc1cc(=O)[nH]cc1C(=O)N1CCCCC1 89568379 RSBUGYNVSNMYIF-UHFFFAOYSA-N 220.272 1.309 0 40 BDAB C[C@@]1(N)CCCN(Cc2ccccc2)C1 82380029 WVCJHFSAQOVXDK-CYBMUJFWSA-N 204.317 2.000 0 40 BDAB CCOc1cc(S(C)(=O)=O)ccc1N 82523321 QNCNXWQZWDDPSH-UHFFFAOYSA-N 215.274 1.071 0 40 BDAB O[C@@H](CSCc1ccon1)C(F)(F)F 191132326 OMGXQPVOLYLWSA-LURJTMIESA-N 227.207 1.831 0 40 BDAB CN[C@](C)(C(=O)O)c1ccc(OC)c(C)c1 84497499 LUPRFQXPFMPSFR-LBPRGKRZSA-N 223.272 1.523 0 40 BDAB O[C@H]1CCCN(c2ccc(Cl)cn2)C1 40452418 VNWLTGNREQVRIZ-VIFPVBQESA-N 212.680 1.696 0 40 BDAB CC1(C)CN(C[C@H](O)C(F)(F)F)CCO1 82680139 LKKBTZJDAGNOSY-ZETCQYMHSA-N 227.226 1.020 0 40 BDAB CC[C@H](NC[C@H](O)CC)c1c(C)nn(C)c1C 195561161 CXEJJYGMPCNZAE-NEPJUHHUSA-N 239.363 1.849 0 40 BDAB O=C(c1ccsc1)N1C[C@H]2CNC[C@@H]2C1 85282385 NLZZZCNEHWENFE-NXEZZACHSA-N 222.313 1.040 0 40 BDAB CCCn1cc(NCc2cn(C)nc2C)cn1 90190991 QWBYVXXAUQLZNM-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB C[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1 96045711 LGASFMHHVGQNEX-KXUCPTDWSA-N 224.329 1.752 0 40 BDAB Cc1cccnc1[C@@H](N[C@@H]1CCOC1=O)C(C)C 96424406 OZXBFAFRRUYGCP-NEPJUHHUSA-N 248.326 1.992 0 40 BDAB CN1C[C@@H](C(=O)NC2CC2)[C@H](c2ccccc2)C1 230104182 RBQPCKGABHTGPA-UONOGXRCSA-N 244.338 1.610 0 40 BDAB O=c1c(Cl)nc(Cl)cn1C1CC1 95096573 OONPXCIYXUIOKS-UHFFFAOYSA-N 205.044 1.885 0 40 BDAB Clc1nc2cnnn2c2ccsc12 96516162 SAMOWKLDJZUELV-UHFFFAOYSA-N 210.649 1.992 0 40 BDAB Cc1nn(C)cc1Cc1nc(C2(C)CC2)no1 334520611 MWIIVAQGXGWFFL-UHFFFAOYSA-N 232.287 1.754 0 40 BDAB O=C(O)c1cccnc1OC(F)(F)F 97463360 XUHDHRKJBUCYSC-UHFFFAOYSA-N 207.107 1.678 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@@H]1CCCCN1 96524001 AVLPGGHLBRXMBI-ZDUSSCGKSA-N 236.363 1.302 0 40 BDAB CC(C)NC(=O)c1cc(N)nn1C(C)C 258237292 ZHHBIRLYSXGYTM-UHFFFAOYSA-N 210.281 1.184 0 40 BDAB c1cncc(-c2noc(C[C@H]3CCCNC3)n2)c1 54301224 AKSBMJPLQMEEFO-SNVBAGLBSA-N 244.298 1.674 0 40 BDAB CN1CCN(CC2CC(C)(C)C2)[C@H](CO)C1 639866436 DWRAAAIFJFPWRX-LBPRGKRZSA-N 226.364 1.031 0 40 BDAB CN1C=CC=C/C1=C1/SC(=N)NC1=O 584906306 XWEASFKTCHRJPT-SREVYHEPSA-N 207.258 1.011 0 40 BDAB CCOC(=O)[C@@H](C)[S@](=O)c1ccc(F)cc1 43639001 XPDILEKIODCYFR-VPTHRUTESA-N 244.287 1.885 0 40 BDAB CCCOCC(=O)Nc1nnc(CC)s1 58018224 PYFHMTWGQRXUFN-UHFFFAOYSA-N 229.305 1.466 0 40 BDAB Cc1nc(N2CCC[C@@H]2C(N)=O)sc1C 1889057342 SYTSPPIYERUVFH-MRVPVSSYSA-N 225.317 1.214 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@](F)(CC(=O)O)C1 211903635 BDFLUJUUASJTHW-LLVKDONJSA-N 247.266 1.810 0 40 BDAB O=C(N[C@@]12CNCC[C@@H]1C2)OCc1ccccc1 110915568 ZXHQWOAQDFXOKW-OCCSQVGLSA-N 246.310 1.665 0 40 BDAB C/N=c1\oc2ccc(OC)cc2cc1C(N)=O 12654460 OUQZCHQKWASSRJ-OWBHPGMISA-N 232.239 1.071 0 40 BDAB biogenic Cc1nc(N2CCC[C@@H](C)C2)ncc1C(=O)O 13638897 HFMFCQOKNGSMMI-MRVPVSSYSA-N 235.287 1.720 0 40 BDAB CCOC(=O)[C@]12CC=CCN[C@@H]1CCC2 19530247 HZRXQOZZQMSECJ-PWSUYJOCSA-N 209.289 1.638 0 40 BDAB CCc1ccc(CC(=O)NCCCN(C)C)cc1 158215840 KKRDVXCPAIPLNN-UHFFFAOYSA-N 248.370 1.859 0 40 BDAB c1cnc([C@@H]2CCCN(Cc3cnc[nH]3)C2)cn1 205678805 VPZQEDYAPSVADA-LLVKDONJSA-N 243.314 1.579 0 40 BDAB COc1cc(CNC(=O)c2ccoc2)ccn1 24840500 GBIFFUHYCKCNFD-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB C[C@@H]1c2cccn2CCN1CCC(=O)NC1CC1 26907815 BSQANTUEUOLATF-LLVKDONJSA-N 247.342 1.533 0 40 BDAB CCN(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 2361749 CBAPIPXZVRTSIJ-GFCCVEGCSA-N 237.324 1.824 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)Nc1cccnc1 24430278 NOROEOVJRAEIKG-UHFFFAOYSA-N 244.298 1.613 0 40 BDAB O=C(O)[C@H](O)c1cc(F)c(F)cc1F 40118259 KGSNZRPLTBOIQG-SSDOTTSWSA-N 206.119 1.222 0 40 BDAB O=C(O)CS(=O)(=O)c1cccc(Cl)c1 20223284 XMYCVQKTXWHUGQ-UHFFFAOYSA-N 234.660 1.198 0 40 BDAB Nc1ccnc(C(=O)Nc2ccncc2)c1 50700062 YPBQCOMDSMTGCH-UHFFFAOYSA-N 214.228 1.311 0 40 BDAB Cc1cccc(NC(=O)CCNC(=O)C(C)C)n1 40555108 OXUMPNNAUUMJKN-UHFFFAOYSA-N 249.314 1.491 0 40 BDAB CN(C)[P@@]1(=O)NC[C@H](C(C)(C)C)CO1 1571345 BDXSHKOCAMFVIF-RMLUDKJBSA-N 220.253 1.938 0 40 BDAB O=C1C[C@@H]2CCC[C@]23CC2(CCN13)OCCO2 1617743 GUSUALGHELVILR-JQWIXIFHSA-N 237.299 1.295 0 40 BDAB CNS(=O)(=O)c1cccc(Cl)c1F 32401674 LMJBVHOHBOTPNO-UHFFFAOYSA-N 223.656 1.387 0 40 BDAB CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 6763517 NSUMALAVFBZVAE-QMMMGPOBSA-N 221.256 1.655 0 40 BDAB Cn1cc(-c2nc(C(=O)O)cs2)cn1 32912346 WPRROOODTALIEZ-UHFFFAOYSA-N 209.230 1.242 0 40 BDAB in-vitro Cc1cc(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)no1 104187623 GXRBGKFBSDUSJF-IUCAKERBSA-N 220.272 1.711 0 40 BDAB CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1 37472007 WJUJJESNLJSMRL-UHFFFAOYSA-N 227.304 1.792 0 40 BDAB in-vitro COC(=O)c1nc(OC)ccc1Br 47202554 IYVPMSVCGWJEGJ-UHFFFAOYSA-N 246.060 1.639 0 40 BDAB in-vitro COc1ccc(CC(=O)N2CCNC[C@@H]2C)cc1 54369762 MNRHURYJSIMRMF-NSHDSACASA-N 248.326 1.058 0 40 BDAB COc1c(N)cc(C(C)(C)C)cc1C(N)=O 57339211 NOMATNAAIHROAR-UHFFFAOYSA-N 222.288 1.674 0 40 BDAB CCOC(=O)CCCn1nnc2ccccc21 34239997 UKDHGXVRHFMFTO-UHFFFAOYSA-N 233.271 1.775 0 40 BDAB CC(C)c1cc([C@@H]2CCCN2CCN)on1 22763002 PXXWGZANNCALLF-NSHDSACASA-N 223.320 1.894 0 40 BDAB CNC(=O)c1csc(-c2ccncc2)n1 1397260 ANRNYGXDGQPCFT-UHFFFAOYSA-N 219.269 1.565 0 40 BDAB NCc1cn(-c2ccccc2Cl)nn1 47843797 ZUMYDZXZUVEJMX-UHFFFAOYSA-N 208.652 1.379 0 40 BDAB in-vitro COc1ccccc1OCc1nnc(S)[nH]1 17957861 XNCFOXOFRQJVEY-UHFFFAOYSA-N 237.284 1.681 0 40 BDAB COc1ccc(CCN)c(OC)c1OC 1688170 PVLFQRLVSMMSQK-UHFFFAOYSA-N 211.261 1.214 0 40 BDAB in-vitro O=C(O)c1nn(-c2ccc(F)cc2)cc1O 26420984 LRCSXWYNBZPFIC-UHFFFAOYSA-N 222.175 1.415 0 40 BDAB in-vitro Cc1ccc(CN2CCN=C(O)C2=O)cc1 21661452 PLFJFVQKLHBLKS-UHFFFAOYSA-N 218.256 1.294 0 40 BDAB CC(C)NC(=O)C1=Cc2ccccc2OC1 21095547 ZMJCHLPWYMYTMO-UHFFFAOYSA-N 217.268 1.987 0 40 BDAB O=C(Cn1ccnc1)NC1CCCCC1 10809349 DQDFLUHIICGXBC-UHFFFAOYSA-N 207.277 1.332 0 40 BDAB C[C@@H]1Oc2c(N)cc(Cl)cc2N(C)C1=O 62529183 XDHZTCRLCLVRQS-YFKPBYRVSA-N 226.663 1.666 0 40 BDAB CC(=O)N[C@H](C(=O)O)c1cccc(C)c1C 82525612 BRGGSEZPDVLTJD-NSHDSACASA-N 221.256 1.565 0 40 BDAB NC1(Cc2cccc(F)c2)CCOCC1 63077134 TVDYGDHSWDMGHA-UHFFFAOYSA-N 209.264 1.876 0 40 BDAB in-vitro C[C@H]1CN(C(=O)NC2CCCC2)C[C@@H](C)O1 13328216 LEBOJWYBUNPZAI-AOOOYVTPSA-N 226.320 1.748 0 40 BDAB CC(C)NC(=O)C[C@@H](C)NC(=O)c1ccccc1 14048159 BRGHDAHAFYLDER-LLVKDONJSA-N 248.326 1.720 0 40 BDAB CC(C)OCCCNc1ncnc2[nH]cnc12 4691817 HGRJFJCBLJQPHD-UHFFFAOYSA-N 235.291 1.580 0 40 BDAB biogenic CO[C@@H]1CCC[C@H]1Nc1nc(C)ns1 83648504 OHSNUOPNULDSQG-HTQZYQBOSA-N 213.306 1.826 0 40 BDAB COCCNC(=S)NN1[C@@H](C)CCC[C@H]1C 15348240 NHPSOKIFTXWCBP-AOOOYVTPSA-N 245.392 1.275 0 40 BDAB O=C(c1ccccc1)N1CCCNCC1 19679930 OXDBLZCQNCJHHX-UHFFFAOYSA-N 204.273 1.122 0 40 BDAB in-vitro CC(C)(C)c1noc([C@H]2CC[C@H](CN)O2)n1 87044436 VSCZJJSKWWGIHJ-HTQZYQBOSA-N 225.292 1.546 0 40 BDAB C[C@@H]1[C@H](N)CCCN1C(=O)OC(C)(C)C 84237406 ZGIHBYXILBKXGA-RKDXNWHRSA-N 214.309 1.733 0 40 BDAB in-vitro COc1ccc(C(=O)NC[C@H](C)O)c(C)c1 95418177 LLPZNGZOUOWBKM-VIFPVBQESA-N 223.272 1.114 0 40 BDAB CCc1nc2oc(C)c(C(=O)O)c2c(=O)n1C 85347564 CQFYILCZAYDOEN-UHFFFAOYSA-N 236.227 1.096 0 40 BDAB C1CCC(N2CC[C@H](NC3CCOCC3)C2)C1 89818138 HLAQHWSHGUDRIP-ZDUSSCGKSA-N 238.375 1.772 0 40 BDAB CN[C@@](C)(C(=O)O)c1cccc(OC)c1 37180649 QUQYFPWVQPAYHN-LLVKDONJSA-N 209.245 1.214 0 40 BDAB CC(C)N1CC[C@H](N2CCS[C@H](C)C2)C1=O 252487182 UFDAGFQYQFIQEE-MNOVXSKESA-N 242.388 1.433 0 40 BDAB CC1(C)OC(=O)C2(Cc3ccccc3C2)C(=O)O1 1386306 JIRLXJKIGBXSGP-UHFFFAOYSA-N 246.262 1.608 0 40 BDAB biogenic Cn1cc(CC(=O)NC2CC2)c2ccccc21 38746573 ZCUAEWNATVSMJA-UHFFFAOYSA-N 228.295 1.999 0 40 BDAB CNc1cc(C(=O)OC)cc(Cl)n1 123835452 LFPXWFIWCQMOQT-UHFFFAOYSA-N 200.625 1.563 0 40 BDAB Brc1nnc(N2CCCC2)s1 72137435 ZJKUKIRCJIXIHH-UHFFFAOYSA-N 234.122 1.901 0 40 BDAB CC(C)OC(=O)c1ccc(CCN)cc1 36908876 FMHYVYHLYOFZMS-UHFFFAOYSA-N 207.273 1.753 0 40 BDAB Cc1ccc(F)cc1NC(=O)CSCCO 35113320 QRFYQDJYDFCBGP-UHFFFAOYSA-N 243.303 1.798 0 40 BDAB CCNc1ncc(C(=O)O)cc1Br 213173398 PTCQMOPOQZIKGQ-UHFFFAOYSA-N 245.076 1.974 0 40 BDAB CCn1nc(C)c([C@H](C)OCCN)c1C 72219916 CTIYBFVTOQMMIK-JTQLQIEISA-N 211.309 1.556 0 40 BDAB CCC[C@H]1C[C@H](OCCOCC)CN1 217861624 FSCVLYYGDCOZPE-QWRGUYRKSA-N 201.310 1.570 0 40 BDAB C[C@@H]1CN(CCO)CCN1c1ccccc1 31938337 XUUWFNWHQSONHA-GFCCVEGCSA-N 220.316 1.189 0 40 BDAB in-vitro CCCn1ncc(Br)c1C=O 123107050 VFIHWCLGAXHIOA-UHFFFAOYSA-N 217.066 1.868 0 40 BDAB O=C(Nc1ccccc1)c1nc2ncccn2n1 36618757 ZPHZPTUKXSOMAU-UHFFFAOYSA-N 239.238 1.377 0 40 BDAB CC(C)C(=O)N1CCC(n2cc(N)cn2)CC1 72221043 CVDUGBJDQFQBGI-UHFFFAOYSA-N 236.319 1.285 0 40 BDAB CC(C)Cn1cc(C(=O)[C@@H]2C[C@@H]2C(=O)O)cn1 217828396 ATNAUUTWMNQNCZ-ZJUUUORDSA-N 236.271 1.443 0 40 BDAB CCCS(=O)(=O)Oc1ccccc1OC 45929281 YSPFFBQFMMZCED-UHFFFAOYSA-N 230.285 1.814 0 40 BDAB Cc1[nH]c2ccccc2c1[C@@H](N)CC(=O)O 44216378 SNUZFPPYZMESEJ-VIFPVBQESA-N 218.256 1.951 0 40 BDAB CCN(CC)c1cccc(OC2CNC2)c1 42769690 JXKPZCQIOBNCKP-UHFFFAOYSA-N 220.316 1.883 0 40 BDAB Cc1[nH]c2ccccc2c1[C@H](N)CC(=O)O 44216375 SNUZFPPYZMESEJ-SECBINFHSA-N 218.256 1.951 0 40 BDAB COC(=O)C[C@H]1Oc2cc(C)ccc2NC1=O 49597403 VPFGKZCPJPHYFN-SNVBAGLBSA-N 235.239 1.258 0 40 BDAB Nc1nc(-c2ccc(O)c(C(=O)O)c2)cs1 85397483 AHYMLGMKOLOTAT-UHFFFAOYSA-N 236.252 1.796 0 40 BDAB Cc1ccccc1C[C@@]1(O)CCNC[C@H]1C 229556028 ZQKNUFFMYULABB-OCCSQVGLSA-N 219.328 1.898 0 40 BDAB COCc1nn([C@@H]2C=CCCC2)c(=O)o1 89420489 VTLNUIBHKKHHKE-MRVPVSSYSA-N 210.233 1.264 0 40 BDAB CNCc1cc(C)n(CCCOC)c1C 223660715 LRYOQNQUSOEHJS-UHFFFAOYSA-N 210.321 1.861 0 40 BDAB Brc1cccc2c1OCCNC2 84179571 ITSRHCRSQULDDS-UHFFFAOYSA-N 228.089 1.931 0 40 BDAB C[C@@H](N)C1(O)CCN(C(=O)OC(C)(C)C)CC1 91304352 IPJFQICBBQIQRT-SECBINFHSA-N 244.335 1.096 0 40 BDAB OC1(c2ccccc2Br)COC1 238655653 ZZFDFDXMLADCQH-UHFFFAOYSA-N 229.073 1.667 0 40 BDAB Cc1nc(OC2CCCC2)cc(C(=O)O)n1 96524174 CHMTTWQVJPQTCU-UHFFFAOYSA-N 222.244 1.805 0 40 BDAB N[C@H]1C[C@@H](F)CN(Cc2ccccc2)C1 238570487 GDKWWZUZIWWDTA-NEPJUHHUSA-N 208.280 1.558 0 40 BDAB CN([C@@H]1CCc2ccccc2C1)S(C)(=O)=O 98010204 DOFAGJCJVZLPHZ-GFCCVEGCSA-N 239.340 1.435 0 40 BDAB CCS(=O)(=O)C(Cl)(Cl)[C@@H](O)C1CC1 96519687 VIHATSDOBVNMHW-LURJTMIESA-N 247.143 1.323 0 40 BDAB CCn1nccc1CNCc1ccn(C(C)C)n1 256050221 DFIWLKOWMGBNHN-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB C[C@]1(O)CCNC[C@@H]1Oc1cccc(Cl)c1 257317597 VKLIUPLKWMUHME-RYUDHWBXSA-N 241.718 1.832 0 40 BDAB CC(C)[C@H](c1ccccc1)S(N)(=O)=O 50349659 ZRNHOPPLLOIBOE-SNVBAGLBSA-N 213.302 1.672 0 40 BDAB in-vitro C[C@H](NS(C)(=O)=O)c1ccc(F)cc1F 48903219 NXEWLWPKZWJMII-LURJTMIESA-N 235.255 1.575 0 40 BDAB O[C@H](C1CC1)[C@@H]1CN(Cc2ccccc2)CCO1 71789968 MIXKOCBGTXYXIY-LSDHHAIUSA-N 247.338 1.658 0 40 BDAB Cn1cc2cc(/C=C/C(=O)O)ccc2n1 97447440 LZDAGZHHUCGYBB-HWKANZROSA-N 202.213 1.671 0 40 BDAB COc1cccc(CN2C(=O)C[C@@H](C)C2=O)c1 97046854 QDZBDYVKPSRSJY-SECBINFHSA-N 233.267 1.590 0 40 BDAB Nc1ncnc2[nH]c([C@@H](O)c3ccccc3)nc12 1736102 DJBFIRMNEBIVID-VIFPVBQESA-N 241.254 1.017 0 40 BDAB CCCC[C@H](CC)CN(CCO)CCO 2042654 QCHFGCDNLNBQLJ-LBPRGKRZSA-N 217.353 1.489 0 40 BDAB CCCN(C(=O)c1ccccc1)[C@H](C)CO 5430785 NQKFNYOYFMSNOC-LLVKDONJSA-N 221.300 1.920 0 40 BDAB COc1ccccc1-c1noc(CCN)n1 15417133 USSDQDQQKVTEEX-UHFFFAOYSA-N 219.244 1.246 0 40 BDAB c1coc(CNCCNCc2ccco2)c1 19370073 XQAWOCYMTJHYGC-UHFFFAOYSA-N 220.272 1.752 0 40 BDAB Cn1ccc2cc(C[C@@H]3CNCCOC3)ccc21 205672080 ACTCOVRJLYGYFR-CYBMUJFWSA-N 244.338 1.957 0 40 BDAB CC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1ccco1 4218845 TUMPYVWHXLSDJY-IONNQARKSA-N 241.268 1.327 0 40 BDAB in-vitro COc1ccc(CN2CCCN(C)CC2)cc1 22591334 HOTCLSWOJLOASX-UHFFFAOYSA-N 234.343 1.833 0 40 BDAB Cc1nc2ccc(Br)c(F)n2n1 953052126 JDLGJKNZMRFXDU-UHFFFAOYSA-N 230.040 1.939 0 40 BDAB COC(=O)CCC(=O)c1ccccc1N(C)C 575358249 LVWBUTGIYIUOOV-UHFFFAOYSA-N 235.283 1.889 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)OCC(F)(F)F 40503318 LCFAZZGZAOLUNV-YFKPBYRVSA-N 241.165 1.234 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H]2CN)cc1C 20182612 YPWGEEDIUWTURE-ZDUSSCGKSA-N 232.327 1.867 0 40 BDAB N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)F 20285473 OCZXOWATVOYDFC-DTWKUNHWSA-N 219.206 1.480 0 40 BDAB in-vitro CCCNC(=O)c1cnn(-c2ccccc2)c1N 20388835 QEADNUXRCICMQH-UHFFFAOYSA-N 244.298 1.594 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)cn1 70075986 NPGIXBYVPUPUHW-QWRGUYRKSA-N 233.315 1.212 0 40 BDAB CNC(=O)[C@H](CC(C)C)NC(=O)c1ccoc1 69367200 NYDWLFTVAQLARC-JTQLQIEISA-N 238.287 1.170 0 40 BDAB C=CC(=O)N[C@@H](CN(C)C)c1ccccc1 40798743 IWMDFHXJEMRPNL-LBPRGKRZSA-N 218.300 1.592 0 40 BDAB NCC(=O)Nc1ccc(N2CCCCC2)cc1 11805418 YWWKECISHAJKMJ-UHFFFAOYSA-N 233.315 1.574 0 40 BDAB CC(C)C[C@H]1CCC[C@]12NC(=O)NC2=O 1665190 KVBWBUMNECFZSJ-KCJUWKMLSA-N 210.277 1.411 0 40 BDAB C1CC[C@@H]2[C@@H](C1)OCCN2C[C@@H]1CCOC1 51997120 VCDLHXWNWGLPBI-YNEHKIRRSA-N 225.332 1.666 0 40 BDAB Cc1ccccc1CCC(=O)N1CCC[C@@H](N)C1 51986148 XBFAGKUIHQNSHL-CQSZACIVSA-N 246.354 1.877 0 40 BDAB COc1cc(OC)cc(-c2ncc(C=O)cn2)c1 8731008 UONZGLOKQNNIIX-UHFFFAOYSA-N 244.250 1.973 0 40 BDAB CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C 496024 RMFNFDLILIYJQS-UHFFFAOYSA-N 249.295 1.488 0 40 BDAB [O-][n+]1onc2c1CCc1nc3ccccc3nc1-2 494460 LLXQFMCJYLOCAI-UHFFFAOYSA-N 240.222 1.017 0 40 BDAB COCC(=O)NC[C@H](C)N(C)c1ccccc1 46951329 COOXZOBPESAXLW-NSHDSACASA-N 236.315 1.274 0 40 BDAB CC(C)=CC(=O)N(CC(N)=O)C1CCCC1 42092596 KBOQHLVAJDPHLD-UHFFFAOYSA-N 224.304 1.209 0 40 BDAB C[C@@H](c1ccccc1)N1C(=O)CC(=O)N=C1S 12395539 JWDCDFJNAGZTSI-QMMMGPOBSA-N 248.307 1.792 0 40 BDAB N#CN1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 103113826 RELZOWQNWDBVKE-STQMWFEESA-N 228.295 1.982 0 40 BDAB CCOC(=O)NCC(=O)N1C[C@@H](C)C[C@@H](C)C1 42377338 NVAPIMILJVHYIN-AOOOYVTPSA-N 242.319 1.237 0 40 BDAB CCc1noc([C@H](C)N2CCC(O)CC2)n1 42651860 SLUSBICQYYCOTK-QMMMGPOBSA-N 225.292 1.150 0 40 BDAB N=C(N)NC[C@@H]1CCCCN1Cc1ccccc1 106760085 FHLGXFQFRDZHKY-ZDUSSCGKSA-N 246.358 1.524 0 40 BDAB COC(=O)[C@H]1O[C@]1(C)c1ccccc1C 59442413 JOCAUPJKPZFTNL-ZYHUDNBSSA-N 206.241 1.782 0 40 BDAB COC(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)O 43830606 HZWABAZZCNOEQR-BYPYZUCNSA-N 242.256 1.436 0 40 BDAB Cc1ccc2c(c1)[C@@H](N)CCS2(=O)=O 20437189 CWXNWXDUTHQXFJ-VIFPVBQESA-N 211.286 1.172 0 40 BDAB Cc1ccc(CNC(=O)N2CCOCC2)s1 44968276 LLXTUGJQNKRQQV-UHFFFAOYSA-N 240.328 1.598 0 40 BDAB C[C@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)C[C@H](C)O1 58343234 NBFYVBOGLZMDRH-IUCAKERBSA-N 249.314 1.537 0 40 BDAB CN1C(=O)CC[C@H](N)[C@@H]1c1cccs1 62211252 YDYGHSWEGVRINQ-OIBJUYFYSA-N 210.302 1.369 0 40 BDAB in-vitro CS(=O)(=O)N1CCC[C@H]1C1CCCCC1 70263781 TVFVNWYNAPIKLB-NSHDSACASA-N 231.361 1.991 0 40 BDAB O=C(O)[C@H]1CS[C@@H](C2CCCCC2)N1 6021907 NGEBHQSOFHCRQW-BDAKNGLRSA-N 215.318 1.682 0 40 BDAB CCCCS(=O)(=O)N[C@@H](C)C1CC1 64942733 RBYGQVYCQWZUFL-QMMMGPOBSA-N 205.323 1.504 0 40 BDAB CCc1nc(CN2CCN(C)CC2)cs1 65592137 QQUPAOYYOWDQGY-UHFFFAOYSA-N 225.361 1.453 0 40 BDAB CCOC(=O)c1cc(C(C)(C)C)nn1CCO 6463887 SUSWKZRKPOEWRV-UHFFFAOYSA-N 240.303 1.350 0 40 BDAB O=C(NC[C@H]1CCCNC1)c1ccccc1F 19390170 KUSRTXAMFSKVAK-JTQLQIEISA-N 236.290 1.555 0 40 BDAB C[C@@H]1CN(CCO)CCN1Cc1ccccc1 22584223 GAWXNKFHKLHGTA-CYBMUJFWSA-N 234.343 1.185 0 40 BDAB CN(C)C(=O)c1ccc(/C=C/C(=O)O)cc1 20271585 CYYCLPHSGJWBRG-VMPITWQZSA-N 219.240 1.486 0 40 BDAB CN(C)CCOc1ccc2c(N)n[nH]c2c1 72233358 SHQMPUXFGDBAJO-UHFFFAOYSA-N 220.276 1.086 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@H]1c1cc[nH]n1 72361399 GNPNNAQCFYQFRA-QWRGUYRKSA-N 235.287 1.252 0 40 BDAB CCc1cc(C(=O)N2C[C@@H](C)OC[C@@H]2C)[nH]n1 97251290 PSASPCGJZPRETQ-DTWKUNHWSA-N 237.303 1.222 0 40 BDAB Cc1csc([C@@H]2CSCCN2)n1 84364579 JWORLOMCHUETJN-ZETCQYMHSA-N 200.332 1.829 0 40 BDAB C[S@@](=O)c1ccc(CNC(C)(C)CO)cc1 85322955 UZGBITXRKXRAJZ-INIZCTEOSA-N 241.356 1.285 0 40 BDAB Cn1ccc(CNCc2cccn2C)n1 20351111 QYVJJSJEFITCDX-UHFFFAOYSA-N 204.277 1.048 0 40 BDAB CCC(=O)Nc1sc(CC)cc1C(N)=O 28225988 FFIUPYJSCZBBEB-UHFFFAOYSA-N 226.301 1.758 0 40 BDAB C[C@@H]1CC[C@H](CO)N1C(=O)OC(C)(C)C 39109648 CVVBOOZXUWBVLA-RKDXNWHRSA-N 215.293 1.767 0 40 BDAB CCS(=O)(=O)C[C@H](CN)C1CCCC1 217771192 KBGKJZUZMTZQAD-JTQLQIEISA-N 219.350 1.186 0 40 BDAB COC(=O)C[C@H](C)NCCc1ccc(F)cc1 35747767 ZVXDBWMXNIJZEF-JTQLQIEISA-N 239.290 1.909 0 40 BDAB COC(=O)c1cc(C)c2cc(C(=O)O)[nH]c2c1 1536219816 IQCUUFQFUHSHOP-UHFFFAOYSA-N 233.223 1.961 0 40 BDAB Cc1cc(C)cc(NC(=O)N[C@@H]2CNC(=O)C2)c1 75158312 JKZRABRNRRQYIK-NSHDSACASA-N 247.298 1.313 0 40 BDAB CN[C@@H](C(=O)O)c1ccccc1Br 37181125 CAJCHDNCIYJSAP-MRVPVSSYSA-N 244.088 1.794 0 40 BDAB C[C@H](N)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C 72208796 AMZPJKKIQJCKDK-IUCAKERBSA-N 244.335 1.706 0 40 BDAB Cc1ccc([C@@H]2OC(=O)C[C@@H]2C(=O)O)o1 85394956 QCGYKLWBGADXKX-IMTBSYHQSA-N 210.185 1.277 0 40 BDAB CCn1cc(CNCC(=O)O)c2ccccc21 41689170 JYRQEKMPIPHDFA-UHFFFAOYSA-N 232.283 1.835 0 40 BDAB COc1ccc(-c2nc(C(=O)O)cc(=O)[nH]2)cc1 49470045 XTRBGDHIZAXFLS-UHFFFAOYSA-N 246.222 1.144 0 40 BDAB CC(C)C(=O)Nc1cccc2c1OCC(=O)N2C 40630794 PCWMFBALQMMWJM-UHFFFAOYSA-N 248.282 1.636 0 40 BDAB c1cc2c(cc1COC1CCNCC1)OCO2 84943337 YHJWHJFQTOSDDD-UHFFFAOYSA-N 235.283 1.684 0 40 BDAB Cc1ccc(Cc2nnc3sc(N)nn23)cc1 226299851 XACYSIFGEPWDKR-UHFFFAOYSA-N 245.311 1.667 0 40 BDAB Nc1nn(-c2ncccc2Cl)nc1Cl 89261773 ICEHDEFCTLWCES-UHFFFAOYSA-N 230.058 1.551 0 40 BDAB CN1C[C@@H](C(=O)Nc2ccc(F)cc2)CC1=O 40545366 NBKXLZOFKLOUHZ-QMMMGPOBSA-N 236.246 1.243 0 40 BDAB Cc1cc(C)n(C[C@H](O)COCC(C)C)n1 191385128 OIHDARZSFNXCJC-LBPRGKRZSA-N 226.320 1.533 0 40 BDAB Cc1nc(C[S@](=O)c2cccs2)no1 95428131 WMIZBCCZHNCCQP-CQSZACIVSA-N 228.298 1.747 0 40 BDAB O=C1C[C@@H](C(=O)N2CCCCCCC2)CCN1 98019366 JASRHYIFAGLZAV-NSHDSACASA-N 238.331 1.305 0 40 BDAB CCS(=O)(=O)CC1(C(N)=S)CCCC1 96532077 GIXKGHDLWANEAJ-UHFFFAOYSA-N 235.374 1.268 0 40 BDAB Cc1ccc(-c2nnn[nH]2)cc1-n1cccn1 95920286 LOSPIUNYDHISFD-UHFFFAOYSA-N 226.243 1.361 0 40 BDAB CCOC(=O)/C=C(\NC1CC1)C(F)F 96529408 HISYFDRLZBQTGA-ALCCZGGFSA-N 205.204 1.451 0 40 BDAB O=C(C1CCC1)N1CCC[C@@]2(CCCNC2)C1 96157172 HTSNZIATOLOOSC-CQSZACIVSA-N 236.359 1.779 0 40 BDAB CC(C)(C)CCCC(=O)N1CC[C@H](O)C1 96453156 CVHNXERCIZDXBI-JTQLQIEISA-N 213.321 1.796 0 40 BDAB C[C@H](c1ncn[nH]1)N1C(=O)c2ccccc2C1=O 95532237 KLOGJQDTASAMOA-SSDOTTSWSA-N 242.238 1.162 0 40 BDAB CCOC[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C 98181473 ZWOQZIBNZLCVOU-ZJUUUORDSA-N 244.335 1.360 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C=CCO2)C1 96028359 LIBBJPJHINROLG-UHFFFAOYSA-N 211.261 1.562 0 40 BDAB COCC[C@@H]1CN(C2CCC2)Cc2ccnn21 247843009 LLFQKDHPTJLROL-CYBMUJFWSA-N 235.331 1.829 0 40 BDAB CN(CC1(O)CCCC1)[C@H]1CCCC[C@H]1O 252726131 NTQJWACWITTXLY-NWDGAFQWSA-N 227.348 1.527 0 40 BDAB CC(C)Cn1cc(CNc2cnn(C)c2)cn1 256049651 ATWDZDCPIRSVEC-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB Cc1oc(=O)n(Cc2ccccc2)c1C(=O)O 255187868 HGURJBGHEUGOJM-UHFFFAOYSA-N 233.223 1.496 0 40 BDAB c1cnc(C[C@H]2CC3(CCOCC3)CO2)cn1 257266942 MFFLINAVRPXZBD-LBPRGKRZSA-N 234.299 1.605 0 40 BDAB Cc1ncsc1C(=O)N1C[C@H]2C[C@H]1CO2 365015764 HIIOAZYGMMBJGJ-JGVFFNPUSA-N 224.285 1.065 0 40 BDAB C[C@@](O)(Cn1ncc2ncccc21)C(F)F 905963866 WYHPHCCCBKFIEP-SNVBAGLBSA-N 227.214 1.447 0 40 BDAB C[C@@H](c1cccnc1)N(C)S(C)(=O)=O 68349268 QOZCXDUDORYHAP-QMMMGPOBSA-N 214.290 1.034 0 40 BDAB CCCN(C)C(=O)N1CCc2nccnc2C1 851848799 NVGSFNUSWBPRBV-UHFFFAOYSA-N 234.303 1.297 0 40 BDAB CC1(C)Oc2ncc(Cl)cc2NC1=O 953057399 UHXXRMLWSOIWHI-UHFFFAOYSA-N 212.636 1.845 0 40 BDAB CC(C)(C)OC(=O)N1CCSC[C@H]1CN 71478969 DDVWZKBCRRKHPY-MRVPVSSYSA-N 232.349 1.298 0 40 BDAB in-vitro Nc1ncnn1-c1nc2ccccc2s1 70603348 OZYHRGBHZIRQCR-UHFFFAOYSA-N 217.257 1.459 0 40 BDAB O=C(O)Cc1cc(Cl)cc2c1OCC2 95348310 DXUFAVXSLCWJIL-UHFFFAOYSA-N 212.632 1.902 0 40 BDAB in-vitro Cc1noc(CO)c1I 96031785 JWROZXJJWOCEJO-UHFFFAOYSA-N 239.012 1.080 0 40 BDAB in-vitro CS(=O)(=O)CCN1CCC2(CCCC2)CC1 98012646 NWLSDAXGOBXYHL-UHFFFAOYSA-N 245.388 1.687 0 40 BDAB N[C@]12C[C@@H]1CN(Cc1ccc(F)cc1)C2 107746405 OHIMURQOEARGPK-PWSUYJOCSA-N 206.264 1.359 0 40 BDAB COC(=O)[C@H]1C[C@@H]2CC[C@@H]1C[C@H]2C(=O)OC 606521868 VIHQCQCJHNQRNB-FIRGSJFUSA-N 226.272 1.385 0 40 BDAB O=C(NCCc1cncnc1)[C@H]1CC=CCC1 225589810 JKNAACFJIPQYIS-LBPRGKRZSA-N 231.299 1.492 0 40 BDAB O=C(C1CC1)N1CC[C@H](Oc2ccncc2)C1 121059099 GVONVXZBMCHAGG-LBPRGKRZSA-N 232.283 1.471 0 40 BDAB N=C(N)c1cccc(CN2CCCCC2)c1 19488551 SSYQUUOYPACNDI-UHFFFAOYSA-N 217.316 1.957 0 40 BDAB in-vitro O=C(NCC1CCNCC1)c1cccc(F)c1 19397662 SXZBJFJTFOGXKL-UHFFFAOYSA-N 236.290 1.555 0 40 BDAB Cc1sc2nc(C(=O)O)[nH]c(=O)c2c1C 5401519 ZIQTYCDSZLWRBB-UHFFFAOYSA-N 224.241 1.300 0 40 BDAB O=C1c2cccnc2C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 5759238 FUMXYMLONDPFTF-GISOBZBCSA-N 225.247 1.899 0 40 BDAB Cn1ccnc1-c1cc(C[C@@H]2CCNC2)ncn1 205687124 MNVWNJSAOTWNAL-JTQLQIEISA-N 243.314 1.029 0 40 BDAB CC(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)O 11891072 AEYFMBSSPMLYKU-GFCCVEGCSA-N 249.310 1.845 0 40 BDAB Cc1cc(=O)n(CC(=O)NC2CCCCC2)cn1 38509444 JWLBIWGXUPSHAQ-UHFFFAOYSA-N 249.314 1.001 0 40 BDAB COc1ccc(CNC(=O)c2cnsn2)cc1 40554577 NURROBRRPDVCAX-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB CN(C)C(=O)Nc1ccc2nccnc2c1 82276002 CDXGIUPCMCJMDW-UHFFFAOYSA-N 216.244 1.723 0 40 BDAB O=C(c1ccoc1)N1CC(Nc2cnccn2)C1 1565523108 GCKXZUFWFWQCLK-UHFFFAOYSA-N 244.254 1.006 0 40 BDAB COC(=O)[C@H]1CC(=O)c2cc(OC)ccc2C1 4782948 GOCGVSWHOIKTRP-SECBINFHSA-N 234.251 1.613 0 40 BDAB CCOC(=O)[C@@]1(C)Cc2ccccc2NC1=O 114320737 GRSVXVJUZBUDFK-ZDUSSCGKSA-N 233.267 1.751 0 40 BDAB O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 1408501 JYIJIIVLEOETIQ-FQUUOJAGSA-N 248.370 1.872 0 40 BDAB biogenic COc1ccc2nc(C)c(C(N)=O)cc2c1 54877 GKNDSJXHACKGDV-UHFFFAOYSA-N 216.240 1.651 0 40 BDAB biogenic Nc1nonc1-c1nc2ccccc2s1 172044 CHYSPVKAQRTANZ-UHFFFAOYSA-N 218.241 1.929 0 40 BDAB CN1CCC(Oc2ccc(C(=O)O)cc2)CC1 31978689 YBVIJDLPKKTZBO-UHFFFAOYSA-N 235.283 1.858 0 40 BDAB C[C@@H]1COCCN1C(=O)NC1CCCCC1 40634116 YRFRBCMASOYMSJ-SNVBAGLBSA-N 226.320 1.749 0 40 BDAB CC(C)N(c1nnc(N)s1)C(C)C 240840 NMKUIHQPXZUGIB-UHFFFAOYSA-N 200.311 1.744 0 40 BDAB O=c1[nH]c2cc3nc(C(F)(F)F)[nH]c3cc2[nH]1 2486682 QETCUCJAWPZQHN-UHFFFAOYSA-N 242.160 1.751 0 40 BDAB Cc1cc(NC(=O)N[C@@H](C)[C@@H]2CCCO2)no1 32779601 BUNFCOZXGZIMMK-IUCAKERBSA-N 239.275 1.672 0 40 BDAB CC(C)CCNC(=O)C(=O)N1CCCCCC1 6325525 SHGAXHAVPAXKNH-UHFFFAOYSA-N 240.347 1.551 0 40 BDAB CCNC(=S)Nc1ccc2c(c1)OCO2 7521820 DXFOLYPODIXSJD-UHFFFAOYSA-N 224.285 1.722 0 40 BDAB O=C(NCc1ccccn1)c1ccccn1 32998079 XFCNONBSOUKXCY-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB CC(C)[C@H](NC(=O)CC1CCCC1)C(=O)O 21965885 CVQKUXZXBHQYBS-NSHDSACASA-N 227.304 1.792 0 40 BDAB CC(=O)CCc1ccc(OCC(=O)O)cc1 22142663 BYUZYVCTSSHDHC-UHFFFAOYSA-N 222.240 1.672 0 40 BDAB in-vitro CC(C)[C@H](N)C(=O)N1Cc2ccccc2C1 50912410 UZCKUWGIMOUHBR-LBPRGKRZSA-N 218.300 1.512 0 40 BDAB O=C(O)c1ccc(S[C@H]2CCOC2=O)cc1 37429575 PCYBGEKXCCDMAU-VIFPVBQESA-N 238.264 1.792 0 40 BDAB in-vitro CN(C)C[C@H]1C(=O)[C@@H]2C[C@@H]1[C@H]1CCC[C@@H]12 103920775 NGVULNLBXHSZGF-PREPNJAASA-N 207.317 1.799 0 40 BDAB COc1ccc(CNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1 37517405 FNGYZRSNAHPDCP-GHMZBOCLSA-N 249.266 1.032 0 40 BDAB CS(=O)(=O)N1CC[C@H](c2cccc(F)c2)C1 69627977 YZTVHMVGYMXCHF-JTQLQIEISA-N 243.303 1.575 0 40 BDAB COC(=O)[C@H]1CN[C@@H](c2ccccc2)C1 102732816 FANZXFOPODODBE-GHMZBOCLSA-N 205.257 1.510 0 40 BDAB CC[C@H](C)CNC(=O)[C@H](N)CC(C)C 54473170 SOWWQDYNXSVQGB-VHSXEESVSA-N 200.326 1.522 0 40 BDAB CC(C)(CC(=O)O)CC(=O)Nc1nccs1 1621338 NCGGHZVDGJKZGW-UHFFFAOYSA-N 242.300 1.973 0 40 BDAB COC(=O)CCCNC(=O)Cc1cccs1 58363722 UZPZHXRNTMWOBH-UHFFFAOYSA-N 241.312 1.360 0 40 BDAB CCC(=O)NC[C@H]1COc2ccccc2C1 28072503 LOYHJLZRVGNXJE-JTQLQIEISA-N 219.284 1.764 0 40 BDAB C[C@@H]1CN(c2cc(Cl)ncn2)CCN1C 82477241 POUAVIFXBYKVTI-MRVPVSSYSA-N 226.711 1.270 0 40 BDAB Cc1ccc([C@@H]2CCCN2CC(N)=O)cc1 12865346 GICUWMNIYIEDJL-LBPRGKRZSA-N 218.300 1.617 0 40 BDAB COC(=O)c1ccc(Cn2cccc2)o1 20447495 ZAINOQHECJITSC-UHFFFAOYSA-N 205.213 1.916 0 40 BDAB Cn1nc2c(c1O)[C@@H](c1ccc(F)cc1)CN2 110757772 NYAHUYXZYDJOKE-SECBINFHSA-N 233.246 1.822 0 40 BDAB Cc1cnc(NC(=O)C2=COCCO2)s1 8755718 NBHLJENUVMAKFD-UHFFFAOYSA-N 226.257 1.278 0 40 BDAB C[C@@]1(C(=O)Nc2nc[nH]n2)CC1(Cl)Cl 6129998 ANYYSUIJYINPMK-LURJTMIESA-N 235.074 1.327 0 40 BDAB COC(=O)c1c(Cl)cnn1CC(F)F 408715661 CEBWAJKKENWWEW-UHFFFAOYSA-N 224.594 1.588 0 40 BDAB OCCSc1nnnn1C1CCCCC1 65493064 HDRPWNBARCSRKS-UHFFFAOYSA-N 228.321 1.263 0 40 BDAB CCn1c(=S)[nH]c2c(c1=O)SCC2 26420948 QQLNKFOPPXXFDA-UHFFFAOYSA-N 214.315 1.574 0 40 BDAB Cc1ccccc1NC(=O)CN1C(=O)CCC1=O 5870914 ZSFXKAYFKYTYPX-UHFFFAOYSA-N 246.266 1.083 0 40 BDAB OC[C@H]1CNC[C@@H]1c1ccc(Cl)s1 307177188 WGPPWTVZVBYNCR-RQJHMYQMSA-N 217.721 1.697 0 40 BDAB CNC1CC(NC(=O)OCc2ccccc2)C1 67173000 DRROTPCCFFMHNX-UHFFFAOYSA-N 234.299 1.663 0 40 BDAB CC(C)NC(=S)Nn1cnc2ccccc21 7381808 NKNLIXWEFAHQGB-UHFFFAOYSA-N 234.328 1.863 0 40 BDAB COCCN1CCCCC[C@@H]1c1noc(C)n1 96000392 DVINHOABPRFODW-LLVKDONJSA-N 239.319 1.942 0 40 BDAB C[C@H]1CN(C(=O)Cc2ccccc2N)C[C@@H](C)O1 20155706 DGLKHUVBYRISQG-PHIMTYICSA-N 248.326 1.447 0 40 BDAB Cc1ccc(C)c(C(=O)NCC(=O)N(C)C)c1 8358887 IISUGBHPYFOWSR-UHFFFAOYSA-N 234.299 1.121 0 40 BDAB CCOc1ccccc1NC(=O)C(=O)O 20185102 HUANKEABGTZTIS-UHFFFAOYSA-N 209.201 1.108 0 40 BDAB CC(C)(O)CN1CCC[C@H](N2CCCC2)C1 77315653 APMQSUBOXUGEQT-LBPRGKRZSA-N 226.364 1.318 0 40 BDAB O=C(O)c1ccc(C(F)(F)F)nc1F 85395452 IIXAAQLXVLZXBZ-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB Cc1ccc(CN2CCC[C@@H](N)C2)cc1 20367102 KZCQMEMCNGRKFZ-CYBMUJFWSA-N 204.317 1.918 0 40 BDAB COC(=O)CC(=O)Cc1cccc(C)c1 36532652 SUCKPLSEKYEGNM-UHFFFAOYSA-N 206.241 1.670 0 40 BDAB COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC 114312 QCCQWLWXLUTSAK-GFCCVEGCSA-N 239.271 1.048 0 40 BDAB biogenic,in-vitro CCOc1ccc(N)c(SCC(=O)O)c1 1689107 AYDGDKCDEGSSFB-UHFFFAOYSA-N 227.285 1.844 0 40 BDAB biogenic Cn1nnc(-c2cccc(Br)c2)n1 34213688 JCHXZRZTZVDTAK-UHFFFAOYSA-N 239.076 1.640 0 40 BDAB C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1cncc(F)c1 183572255 MZBTUQCXBCZXRY-OUJBWJOFSA-N 236.290 1.808 0 40 BDAB CCOC(=O)CN[C@H](C)c1ccccc1N 216613608 GOBOPXCRJLIGLM-SECBINFHSA-N 222.288 1.483 0 40 BDAB COC(=O)C(=Cc1ccco1)C(=O)OC 34597379 RFTYRVYMGFNPTN-UHFFFAOYSA-N 210.185 1.009 0 40 BDAB O=C(OCc1ccccc1)N1CCC[C@H]1O 34409139 HFLBBPNJTAHFEA-LLVKDONJSA-N 221.256 1.737 0 40 BDAB CC(=O)[C@@H](C)OC(=O)c1n[nH]c2ccccc12 39588719 CXUPUZPSPIIKBF-MRVPVSSYSA-N 232.239 1.697 0 40 BDAB CCN(CCN)Cc1ccccc1OC 39318900 ZUGLJQMJHXYNAU-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB CN1CCC(O)(c2ccc3c(c2)OCO3)CC1 79026911 XBZKVDDAISELGC-UHFFFAOYSA-N 235.283 1.329 0 40 BDAB COC(=O)C1COC(C(C)(C)C)OC1 35636667 FFXVSYWISVFIBE-UHFFFAOYSA-N 202.250 1.195 0 40 BDAB in-vitro CCSc1nc(N)cc(SCC(=O)O)n1 49470102 ZVOSFHURCQCDGH-UHFFFAOYSA-N 245.329 1.348 0 40 BDAB Cn1nc2c(c1NC(=O)C1CC1)CSC2 72401339 AGPAEGGWPABNAJ-UHFFFAOYSA-N 223.301 1.515 0 40 BDAB Cn1c(C2CCC2)nc2cc(C(=O)O)cnc21 40449324 NXYAUNIXGXNKHD-UHFFFAOYSA-N 231.255 1.934 0 40 BDAB CN1CCC[C@H]1CCN[C@H](CO)c1ccccc1 183772788 MDJUYKSLBVRKJC-LSDHHAIUSA-N 248.370 1.794 0 40 BDAB NCCSc1nnc(-c2ccc(F)cc2)[nH]1 224979192 UFSVILNROTVHKL-UHFFFAOYSA-N 238.291 1.662 0 40 BDAB CNC(=O)CSCC[C@@H]1CCCCN1C 225446066 ZNPQFDXPINJAJN-JTQLQIEISA-N 230.377 1.340 0 40 BDAB COc1ccc([C@@H]2OC(=O)C[C@H]2C(=O)O)cc1 85394624 FFHYXNPAYFXRCN-KOLCDFICSA-N 236.223 1.384 0 40 BDAB C[C@@H]1[C@@H](C(=O)O)CC(=O)N1c1ccccc1 84399827 YHQRDMJIMOWCMU-SCZZXKLOSA-N 219.240 1.513 0 40 BDAB CCN1CCC[C@@H]1CNC[C@@H](C)OC 96528814 HCLGTEXDRCIUDH-GHMZBOCLSA-N 200.326 1.095 0 40 BDAB CC(=O)n1nc(Br)c2ncccc21 96509710 PEDXYHGDIAVVRZ-UHFFFAOYSA-N 240.060 1.854 0 40 BDAB O=C(O)c1ccn(-c2cc3c(nn2)CCCC3)n1 96517391 MVCHILGIRHLSJZ-UHFFFAOYSA-N 244.254 1.239 0 40 BDAB Cn1ccs/c1=N\C(=O)c1ccccc1F 98085808 SHOUHVRDHLHXQE-QBFSEMIESA-N 236.271 1.967 0 40 BDAB O=C(O)c1ccc(OC2CC=CC2)nc1 95919617 FZBQJWWCDWGOIT-UHFFFAOYSA-N 205.213 1.877 0 40 BDAB Cc1ccc(CN2C[C@@H]3CNC(=O)[C@@H](C)[C@@H]3C2)o1 96066495 PNCSJVBFDKKJNW-GVXVVHGQSA-N 248.326 1.402 0 40 BDAB Cc1cc(N2C[C@@H](C)O[C@H](C)C2)nc(C)n1 298147811 FBCHNNJXEKPDNA-NXEZZACHSA-N 221.304 1.707 0 40 BDAB CC(C)Cn1cc(CNC[C@@H]2CCCO2)cn1 256052129 MACOTNLGSMQPIJ-ZDUSSCGKSA-N 237.347 1.808 0 40 BDAB Cn1cnnc1[C@@]1(C)CCCN(CC2CC2)C1 257301248 RXQYDNISDQUJGD-ZDUSSCGKSA-N 234.347 1.579 0 40 BDAB Cc1ccc([C@@H](C)O[C@H]2CCNC2)cn1 252478450 AMQJQFCZDRKDBV-PWSUYJOCSA-N 206.289 1.830 0 40 BDAB CCCCNC(=O)c1c(N)cnn1CC(F)F 685936433 XJOUZBULDLNQOL-UHFFFAOYSA-N 246.261 1.260 0 40 BDAB CC(=O)OCCCCN1C(=O)CSC1=O 57218482 QJYQNXLXCKTRBT-UHFFFAOYSA-N 231.273 1.025 0 40 BDAB in-vitro CN(CCN1CCOC1=O)C[C@@H]1CC=CCC1 92043903 MPJHCFCZNMXZPL-GFCCVEGCSA-N 238.331 1.727 0 40 BDAB COC[C@H](C)C(=O)Nc1ccc(O)cc1C 95431723 HASOHCJOIMSGNA-VIFPVBQESA-N 223.272 1.922 0 40 BDAB C[C@H](O)[C@@H]1CCCN(Cc2cncs2)C1 97236867 YBXPPECFUCGNBT-VHSXEESVSA-N 226.345 1.736 0 40 BDAB COc1cc(NC(=O)[C@@H]2CCOC2)ccc1F 189437760 WCVKJMXPUPZIRO-MRVPVSSYSA-N 239.246 1.809 0 40 BDAB FC(F)(F)CN1CC(Oc2cnccn2)C1 1889059886 VHEKWUAZZSURNL-UHFFFAOYSA-N 233.193 1.102 0 40 BDAB CC[C@H]1CN2C(C)=Nc3c(C)nn(C)c3C2=N1 100659585 YFAVYALYCRERKH-VIFPVBQESA-N 231.303 1.633 0 40 BDAB O=C(C1CCOCC1)N1Cc2ccccc2C1 105979670 XCLKPDUQYDHUBZ-UHFFFAOYSA-N 231.295 1.955 0 40 BDAB O[C@H](CSc1ncn[nH]1)c1ccccc1 5647685 CWQCLTZJZGUYJQ-SECBINFHSA-N 221.285 1.630 0 40 BDAB in-vitro Cc1cc(N)nc(C)c1I 12359371 KJDKMUXRVKLPJF-UHFFFAOYSA-N 248.067 1.885 0 40 BDAB CC[C@@H](C)CC(C(=O)OC)C(=O)OC 12359248 NYHSCTJAXMPYJG-SSDOTTSWSA-N 202.250 1.385 0 40 BDAB Cc1nnc(NC(=O)/C=C/c2ccncc2)s1 12422100 BLCQDSZMNMYZRN-NSCUHMNNSA-N 246.295 1.893 0 40 BDAB C[C@@H]1C[C@@H](C(F)(F)F)n2ncnc2N1 13129908 RIKPLJUPVXHVAO-UHNVWZDZSA-N 206.171 1.586 0 40 BDAB CN1C(=O)C[C@@H](/C=C/[N+](=O)[O-])c2ccccc21 17422378 UQXYWWXFMLBCDV-XCODYQFDSA-N 232.239 1.927 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H]1CCCCN1 19411044 DCHRCMONPYHVGY-WDEREUQCSA-N 210.321 1.530 0 40 BDAB O=C(O)c1ccnc(NC[C@H]2CCCO2)c1 19845276 CRDJTFDOELBGNW-SECBINFHSA-N 222.244 1.371 0 40 BDAB COc1ccc([C@H]2CN(C(C)=O)CCN2C)cc1 205703627 MEACSYAMQNMVFY-CQSZACIVSA-N 248.326 1.530 0 40 BDAB CC(=O)N1CCN(C[C@H](C)c2ccccc2)CC1 23281602 WSEPXPOQRZDWKN-ZDUSSCGKSA-N 246.354 1.954 0 40 BDAB NC(=O)Cc1ccc(NC(=O)C2CCC2)cc1 32046677 DQZIIBMRFIAKFD-UHFFFAOYSA-N 232.283 1.453 0 40 BDAB NC(=O)[C@@H]1CCCN1Cc1cc(F)ccc1F 51562732 ZCYJTENTZUVUMU-NSHDSACASA-N 240.253 1.415 0 40 BDAB CCN1CCC2(C1)CN(C(=O)C1CC(C)C1)C2 1072606576 IULAQAGWTIVIIL-UHFFFAOYSA-N 236.359 1.587 0 40 BDAB C[C@H]1C[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]2O1 1565549643 XPCKJPWODUKZGJ-GDPRMGEGSA-N 220.272 1.264 0 40 BDAB COC(=O)NC[C@@H](O)c1cc(C)oc1C 1565520552 XZAPXXQGSOVAII-SECBINFHSA-N 213.233 1.286 0 40 BDAB CC(C)c1ccc(NC(=O)C(=O)O)cc1 20185080 VINCWPXJGYCFMW-UHFFFAOYSA-N 207.229 1.833 0 40 BDAB CCc1cc2c(=O)n(CC(C)=O)cnc2s1 148851 KGAWUIRGSWENOO-UHFFFAOYSA-N 236.296 1.609 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(O)C2 100002531 SEGZJJSZYOEABC-IUCAKERBSA-N 227.304 1.909 0 40 BDAB in-vitro NCC1CCN(C(=O)c2ccc(F)cc2)CC1 20182490 NNGSKRRCJXKXJH-UHFFFAOYSA-N 236.290 1.637 0 40 BDAB Cc1cc(NC(=O)Cc2c(C)noc2C)no1 40467610 FMYXPOPUBWEMAS-UHFFFAOYSA-N 235.243 1.769 0 40 BDAB Nc1ccc(=O)n(Cc2ccc(F)cc2F)c1 50884804 KDXJTXBIHMVFRW-UHFFFAOYSA-N 236.221 1.757 0 40 BDAB C[C@@H](O)CNc1nc2ccccc2n1C 513008 NOUJLZUHARESEU-MRVPVSSYSA-N 205.261 1.366 0 40 BDAB Sc1nnc(-c2ccccn2)n1C1CC1 16970264 CJBPEDPTCGKTMB-UHFFFAOYSA-N 218.285 1.964 0 40 BDAB Cc1ccc(Nc2cc(N)nc(N)n2)cc1 1681552 RZDVQXUNQRCVOQ-UHFFFAOYSA-N 215.260 1.693 0 40 BDAB C[C@H]1c2ccccc2OC(=O)[C@H]1C(=O)O 1705125 UCCWIADWQWVXEK-IMTBSYHQSA-N 206.197 1.410 0 40 BDAB CN1CC[C@@H](O)N(c2ccccc2)C1=S 3160699 NDRJYKKMYHWPSF-SNVBAGLBSA-N 222.313 1.432 0 40 BDAB C[C@@H]1CN(C)CC[C@H]1N1CCC(C(=O)O)CC1 101100296 XLGKQQPFLTVXDD-ZYHUDNBSSA-N 240.347 1.123 0 40 BDAB CC(C)C[C@@H]1CCC[C@]12NC(=O)NC2=O 4769445 KVBWBUMNECFZSJ-KWQFWETISA-N 210.277 1.411 0 40 BDAB O=C(O)[C@H]1CC=C(Cl)C[C@H]1C(=O)O 6855079 HGJPJLDDSHYDAY-NTSWFWBYSA-N 204.609 1.305 0 40 BDAB COC(=O)[C@H](C)N1CCc2ccccc2C1 37187911 TXWIBOZDZCOFBL-JTQLQIEISA-N 219.284 1.606 0 40 BDAB CCN1C(=O)N[C@@H](Cc2ccccc2)C1=O 21997315 UOZMKVJBMSHAPF-JTQLQIEISA-N 218.256 1.169 0 40 BDAB CCOC(=O)C1=[N+]([O-])OC2=C(O)CCC[C@H]21 102945003 AQWYBGVONYNHMP-LURJTMIESA-N 227.216 1.016 0 40 BDAB Cc1cccc(NC(=O)c2ccc(O)nn2)c1 504439 KNBBCGOQWVECKS-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB CN[C@H]1CCCN(C(=O)c2ccc(C)n2C)C1 53202563 HOLHVUBUUMRCLE-NSHDSACASA-N 235.331 1.158 0 40 BDAB O=C(NC[C@H]1CCC[C@H]1O)Nc1nccs1 76068694 MEQSGALPAMGUBB-HTQZYQBOSA-N 241.316 1.426 0 40 BDAB O=C(O)c1ccc(C(F)(F)F)nc1C(=O)O 34135911 LXJKAVDDRGVIQD-UHFFFAOYSA-N 235.117 1.497 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)c1cccs1 12505631 YMRCTWCRPNSLPD-QMMMGPOBSA-N 239.296 1.827 0 40 BDAB in-vitro Cc1ccccc1-c1n[nH]c(SCC(=O)O)n1 20195659 GMNMUZDKFWZKDE-UHFFFAOYSA-N 249.295 1.957 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1C[C@H]2C=C[C@H]1C2 100979344 CBOPDPLNZCSSRG-AXTSPUMRSA-N 235.283 1.130 0 40 BDAB OC1(c2ccc(F)cc2)C[C@@H]2CC[C@@H](C1)N2 100096223 MYJBPUJZBWHQTE-RYUDHWBXSA-N 221.275 1.928 0 40 BDAB O[C@@]1(C(F)(F)F)CNc2ncccc21 34883591 IGFWDSXFKZETQZ-ZETCQYMHSA-N 204.151 1.257 0 40 BDAB in-vitro NC(=S)Nc1ccc2c(c1)OCCCO2 34938862 BPTFVQBOOQPKRJ-UHFFFAOYSA-N 224.285 1.503 0 40 BDAB in-vitro O=C(Nc1cn[nH]c1)c1ccc(F)cc1 35237481 ACQNROZQEDIOOZ-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB O=c1[nH]cnn1-c1ccc(Cl)cc1Cl 26423665 AJUBKBLVURGUCN-UHFFFAOYSA-N 230.054 1.867 0 40 BDAB COc1cc(OC)cc([C@H]2C[C@]2(CN)CO)c1 62713692 LNGMZQFCUSVSPE-OLZOCXBDSA-N 237.299 1.129 0 40 BDAB CNC(=O)Cc1ccc(OC(F)(F)F)cc1 58229876 DDLIEUMACMFNKF-UHFFFAOYSA-N 233.189 1.874 0 40 BDAB CNCc1cc(-c2cn(C)nc2C)on1 26545460 XMYMYLGWKFKXGX-UHFFFAOYSA-N 206.249 1.103 0 40 BDAB CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1 3357035 VJXDBDSKIPDQBE-UHFFFAOYSA-N 227.304 1.936 0 40 BDAB in-vitro COC(=O)c1nnn(-c2ccccc2F)c1C 36639047 AZWWSMJOYAFNCA-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB CC[C@@H]1CCCCN1C[C@H](O)Cn1cccn1 59384442 CUPLIXNZYXWLEY-OLZOCXBDSA-N 237.347 1.509 0 40 BDAB Cn1cc(-c2ccc(C(=O)O)c(F)c2)cn1 38068796 OYVMRLAXKSOIEV-UHFFFAOYSA-N 220.203 1.924 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1 12916868 URUVZRWDTLPZIQ-JOYOIKCWSA-N 246.310 1.570 0 40 BDAB COc1ccc(C=O)c2cc(C(=O)O)oc12 39194275 YDZWKNQEWKZVPD-UHFFFAOYSA-N 220.180 1.952 0 40 BDAB in-vitro Cc1n[nH]c(N2CCCc3ccccc32)nc1=O 13693183 ZRRPSNNRFGKXTE-UHFFFAOYSA-N 242.282 1.558 0 40 BDAB COc1ccc(C(=O)NC2CCNCC2)cc1 4298814 NGVMABIEHAYKHH-UHFFFAOYSA-N 234.299 1.177 0 40 BDAB CCC[C@@H](C(=O)OCC)N1CCC(O)CC1 69968226 STFAFDVUZZTHOO-NSHDSACASA-N 229.320 1.175 0 40 BDAB Cc1ccc(Cc2nnc(S)n2N)cc1 8732353 VBRADYNNGBVZMR-UHFFFAOYSA-N 220.301 1.180 0 40 BDAB COc1ccc(C(=O)N2CCCC2)c(OC)c1 5513258 SDLCJTNDTFTBLJ-UHFFFAOYSA-N 235.283 1.940 0 40 BDAB COc1ccc(/C=C/C(=O)N(C)C)cc1OC 4723566 XBCZZPJXWPPNHW-SOFGYWHQSA-N 235.283 1.805 0 40 BDAB Cc1nc(N)c2c(n1)C[C@@H](c1ccco1)CC2=O 408712666 GAXKZRCUEVUDDD-MRVPVSSYSA-N 243.266 1.873 0 40 BDAB CCO[P@@](C)(=O)CN1CCOCC1 19300819 JLAWGAKOJLRIEM-CYBMUJFWSA-N 207.210 1.221 0 40 BDAB CN1C[N+]([O-])=C(c2ccccc2)C1(C)C 19325694 IGOXBTYEPVQGKZ-UHFFFAOYSA-N 204.273 1.668 0 40 BDAB Cn1ccc(NCc2cccc(O)c2)n1 20352762 XLWUXESYJWKWON-UHFFFAOYSA-N 203.245 1.738 0 40 BDAB NC1CCN(c2cc(C(F)(F)F)ncn2)CC1 96516851 ITOLHNGQPYSZJE-UHFFFAOYSA-N 246.236 1.423 0 40 BDAB CCCS(=O)(=O)CCN[C@@H]1CCCC[C@H]1C 97163491 OPTPWZGLQVRZQX-VXGBXAGGSA-N 247.404 1.980 0 40 BDAB COc1cccc(O[C@H](C)C(=O)N(C)C)c1 20041598 RTCIYLPGJRLCQX-SECBINFHSA-N 223.272 1.551 0 40 BDAB CNC(=S)Nc1ccc2ncnc(O)c2c1 409001446 VUXUWMQGPHBIFY-UHFFFAOYSA-N 234.284 1.252 0 40 BDAB CC(=O)[C@H](C)OC(=O)c1ccc(NC2CC2)nc1 60581983 MHDMDWDUOKLBEP-VIFPVBQESA-N 248.282 1.790 0 40 BDAB CCCn1ncc(Cl)c1-c1nnc(N)s1 408717638 LNTDAWQIFWVYND-UHFFFAOYSA-N 243.723 2.047 0 40 BDAB COC(=O)c1ccc(OC)c(C(C)=O)c1 34481424 PPOCOUMSZRPEKV-UHFFFAOYSA-N 208.213 1.684 0 40 BDAB CCN(CC)S(=O)(=O)Cc1cccc(N)c1 37052863 YBFADAVTAYDUTD-UHFFFAOYSA-N 242.344 1.440 0 40 BDAB Nc1cnc2cc(C3CCOCC3)nn2c1 71467833 HMEVSUGZFSUMTR-UHFFFAOYSA-N 218.260 1.206 0 40 BDAB CC(C)N(C(=O)CN)[C@@H]1CCCC[C@H]1N(C)C 79407001 REBNPYJAAIJZKA-VXGBXAGGSA-N 241.379 1.055 0 40 BDAB NC(=O)c1ccc(NNC2CCCC2)cn1 536953708 LKSCUCDBNYRFPM-UHFFFAOYSA-N 220.276 1.040 0 40 BDAB COC[C@H]1CN(Cc2cncs2)C[C@H](C)O1 188360026 SCFXSQIDWXEZRK-VHSXEESVSA-N 242.344 1.379 0 40 BDAB NCCN(Cc1ccc(Cl)nn1)C1CC1 79422393 WIHJLKAYJBLQMR-UHFFFAOYSA-N 226.711 1.053 0 40 BDAB CSc1nccc(N[C@H]2CCCC[C@@H]2N)n1 79439878 YYXYPLGLBMENEP-IUCAKERBSA-N 238.360 1.880 0 40 BDAB CCN(C(=O)[C@@H]1COc2ccccc2O1)C1CC1 32760922 CLMJQYLNJGFPDL-ZDUSSCGKSA-N 247.294 1.837 0 40 BDAB COC(=O)N1CCc2c(O)cccc2C1 75614032 BUHIKYVJCDXIOV-UHFFFAOYSA-N 207.229 1.517 0 40 BDAB CCn1c(=O)c(CNC)cc2ccccc21 36625065 YGHALVFOTBYNPK-UHFFFAOYSA-N 216.284 1.741 0 40 BDAB C[C@@H]1CN(C(=O)c2ccco2)C(C)(C)CO1 36075954 DPSUCHCQPFUFCY-SECBINFHSA-N 223.272 1.919 0 40 BDAB COC(=O)[C@@H](c1cccc(C)c1)N1CCNCC1 37963805 NWZATMJDEDWVHV-CYBMUJFWSA-N 248.326 1.114 0 40 BDAB CC(C)CN1CCC[C@@H](c2ccnc(N)n2)C1 72361114 CTHOPKQUJJLPMQ-LLVKDONJSA-N 234.347 1.894 0 40 BDAB CCO[C@H]1C[C@H](NCc2ncnn2C)C1(C)C 181840689 FWICURKQOKOFBM-UWVGGRQHSA-N 238.335 1.108 0 40 BDAB O=C(O)c1cccc(OCC2CCC2)n1 47476133 KVHXNUQVENXOKS-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB CC(C)n1ccc(CNCc2cnn(C)c2)n1 83683366 PALOYDDJWBNEJP-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB Cc1ccc(C(=O)O)c(=O)n1-c1ccccc1F 49834970 AAQLNOMCYHVPAM-UHFFFAOYSA-N 247.225 1.983 0 40 BDAB CC(C)c1noc(CN2CCOC[C@@H]2C)n1 44914256 YEOWOAWYYXTDLW-VIFPVBQESA-N 225.292 1.414 0 40 BDAB COC(=O)[C@@H]1CC(=O)C[C@@H](C(F)(F)F)C1 225757515 UZIVJGQTCQUMMX-WDSKDSINSA-N 224.178 1.707 0 40 BDAB Cc1cc(Cc2cccc3c2OCO3)c(=O)[nH]n1 199784471 FKYNJIZPUYJUCT-UHFFFAOYSA-N 244.250 1.398 0 40 BDAB COC(=O)[C@H]1NC(=O)[C@@]2(C)CC[C@@H]1C2(C)C 85398771 MSBDSSNIFTVKTO-YVZVNANGSA-N 225.288 1.100 0 40 BDAB CCOC(=O)c1ccc2c(=O)cc[nH]c2c1 82046541 RSWKNDWIXJZVHJ-UHFFFAOYSA-N 217.224 1.705 0 40 BDAB CC(C)n1ncc2c1N[C@H](C)C[C@H]2CO 225813066 AKZGFIVPTKTVDQ-BDAKNGLRSA-N 209.293 1.744 0 40 BDAB Cc1ccc2nnc(C(=O)NCC3CC3)nc2c1 46088609 QPMAIOKPYCFVKO-UHFFFAOYSA-N 242.282 1.473 0 40 BDAB Cc1ccc(-c2ncc(CC(=O)O)c(=O)[nH]2)cc1 49468567 QBXLGFCZJMQUHV-UHFFFAOYSA-N 244.250 1.372 0 40 BDAB Cc1cc(Cc2cc(F)cc(F)c2)c(=O)[nH]n1 199774495 OMVWVNVNLCFQKU-UHFFFAOYSA-N 236.221 1.947 0 40 BDAB CC(=O)c1ccc([C@H]2CNC(=O)C2)cc1 199776957 HRCSTVIOTLPKHK-LLVKDONJSA-N 203.241 1.493 0 40 BDAB NC1(CNC(=O)NC2CCCC2)CCCCC1 94891839 CYVMJHFEBITPGP-UHFFFAOYSA-N 239.363 1.890 0 40 BDAB O=c1c2c(cnn1C1CCC1)NCCC2 95098002 OVYNBJOTOQGLPT-UHFFFAOYSA-N 205.261 1.326 0 40 BDAB COc1ccc(C)nc1NC(=O)N[C@H]1C[C@H]1C 97378678 IIXPYCGNYQQLBA-APPZFPTMSA-N 235.287 1.929 0 40 BDAB COc1c(C)cccc1CNC[C@H](C)O 95094819 CYJXVHPTBNTPIN-JTQLQIEISA-N 209.289 1.474 0 40 BDAB Cc1cnn(C)c1NCc1ccnn1C(F)F 256051723 KIHCHMVNPMTAMJ-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB Cc1cc(C)nc([C@H]2CCCN(CCO)C2)n1 257295915 RALIEGDJDCHAIT-LBPRGKRZSA-N 235.331 1.265 0 40 BDAB Cc1nn2c(c1Br)OC[C@H](C)C2 256053059 PUWZUZUFIFVNSF-RXMQYKEDSA-N 231.093 1.983 0 40 BDAB CC(C)c1n[nH]c(NC(=O)c2ccoc2)n1 58330658 KVIMZZUWWCGHNP-UHFFFAOYSA-N 220.232 1.773 0 40 BDAB CN(C)C(=O)Cc1ccc(OC(F)F)cc1 58283524 QMMCPQBFVKHDOZ-UHFFFAOYSA-N 229.226 1.919 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCC[C@H]1O 71790366 SWYKJBCLLWWIHE-RKDXNWHRSA-N 215.293 1.672 0 40 BDAB in-vitro NC(=O)c1c[nH]c2ncc(Br)cc12 95642054 VMVMXERNKIUWLY-UHFFFAOYSA-N 240.060 1.424 0 40 BDAB C[C@H](O)[C@@H]1CCCN(Cc2nccs2)C1 89929631 AIOWJRXKEJMDOW-VHSXEESVSA-N 226.345 1.736 0 40 BDAB C[C@H](Cc1cccs1)NS(C)(=O)=O 38565932 HRXBVUUYPWASJM-SSDOTTSWSA-N 219.331 1.228 0 40 BDAB CCOC(=O)c1snnc1C(F)F 12398980 PUIIZOVLTWWHKE-UHFFFAOYSA-N 208.189 1.652 0 40 BDAB CON[S@](=O)c1ccc(Cl)cc1 5190988 QPHDBGDXGWQFBT-LBPRGKRZSA-N 205.666 1.514 0 40 BDAB COc1c(C(=O)O)cc2c(c1OC)OCO2 12418003 FRDRMVXVIUVAPV-UHFFFAOYSA-N 226.184 1.131 0 40 BDAB COCC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12 13425059 HFNRVGNQFRTRRF-RYUDHWBXSA-N 241.331 1.441 0 40 BDAB O=C(NCc1ccsc1)c1cnccn1 13698157 BIBVAZKNLNBWOV-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB O=C1O[C@@]2(CCNC2)CN1c1ccc(F)cc1 205674532 DGVCDRKOJCPGAE-GFCCVEGCSA-N 236.246 1.514 0 40 BDAB O=C(Nc1cnn(C[C@H]2CCCCO2)c1)C1CC1 390827372 GPULLPYXIASYAQ-GFCCVEGCSA-N 249.314 1.801 0 40 BDAB CNC(=S)NC1CC(C)(C)NC(C)(C)C1 7570367 XLRLFKXRCUIGQN-UHFFFAOYSA-N 229.393 1.390 0 40 BDAB O=C(Nc1ccc(O)cc1)C1CCNCC1 37040459 LVGLKNIPHOHFST-UHFFFAOYSA-N 220.272 1.330 0 40 BDAB in-vitro CN(CCC1CC1)C(=O)[C@@H](N)c1ccccc1 195554620 PRDJTROWDGKLON-ZDUSSCGKSA-N 232.327 1.945 0 40 BDAB O=C(/C=C/c1ccccc1)NCC1(CO)CC1 49029955 VARBOOQHUGAXQM-VOTSOKGWSA-N 231.295 1.589 0 40 BDAB CC(C)n1c([C@@H]2CCCO2)nn(C)c1=O 585651635 RKSQNSFDNBEQFH-QMMMGPOBSA-N 211.265 1.014 0 40 BDAB Cn1nnc2c(Nc3ccccc3)ncnc21 4331106 ZHPAWCYOOBGHFU-UHFFFAOYSA-N 226.243 1.502 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccccc1 40162862 DFDYQFDORBLAGV-YPMHNXCESA-N 245.278 1.823 0 40 BDAB O=Cc1cnn(-c2cccc(Cl)c2)n1 20246513 IWSSXGKTDMPCHE-UHFFFAOYSA-N 207.620 1.733 0 40 BDAB in-vitro C[C@@H]1CCCN(S(=O)(=O)N2CCCC2)C1 40490040 GUSOPLKINYTAJT-SNVBAGLBSA-N 232.349 1.059 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](c2ccccc2F)N1 135105 XGKPPDQTYRFBAP-IUCAKERBSA-N 227.260 1.614 0 40 BDAB CSC1=NCCN1C(=O)c1ccccc1 429365 HQGDAEQLBKCGKY-UHFFFAOYSA-N 220.297 1.861 0 40 BDAB CCn1cc(Br)c(CNC)n1 2537021 JGUKUOFGLKQDCE-UHFFFAOYSA-N 218.098 1.385 0 40 BDAB Cc1cc(N)ccc1N1CCCCS1(=O)=O 11847677 GRZNMHHLXVKHPI-UHFFFAOYSA-N 240.328 1.507 0 40 BDAB CC[C@@H](C)NC(=O)c1cccc(-n2cnnn2)c1 20721146 BXLLZCXTMSWONR-SECBINFHSA-N 245.286 1.191 0 40 BDAB O=C1N(Cc2ccccc2)CCS1(=O)=O 1712041 JACQRRDDSFGBLH-UHFFFAOYSA-N 225.269 1.037 0 40 BDAB CC[C@H](C)[C@H](CO)NC(=O)OC(C)(C)C 2244226 BPLDQMXXYMKQPW-IUCAKERBSA-N 217.309 1.918 0 40 BDAB CCOC(=O)CC(=O)Cc1ccccc1OC 2518208 UTHZUODGIWFCOP-UHFFFAOYSA-N 236.267 1.760 0 40 BDAB O=C(COc1ccccc1)NCCN1CCCC1 383099 DJHVCZIPEGSZEW-UHFFFAOYSA-N 248.326 1.277 0 40 BDAB CCOC(=O)C[C@@](C)(O)c1cccc(O)c1 52248554 ORUYRGYWTBCGMB-GFCCVEGCSA-N 224.256 1.553 0 40 BDAB in-vitro COC(=O)N1CCO[C@@H](c2ccccc2F)C1 41171844 KVCMTFPSIQPNGS-LLVKDONJSA-N 239.246 1.965 0 40 BDAB CCCCCNC(=O)C(=O)NCc1ccco1 6596739 ZOGLTZKWSNDUIY-UHFFFAOYSA-N 238.287 1.202 0 40 BDAB CC[C@H]1CN(c2nc(N)cs2)CCO1 103694666 UPMNBJNFWZYQKL-ZETCQYMHSA-N 213.306 1.341 0 40 BDAB CC(=O)C(Sc1nnc(C)s1)C(C)=O 100960732 BLIGYYGZIGINKE-UHFFFAOYSA-N 230.314 1.485 0 40 BDAB CC(C)N1C(=S)SC(C)(C)[C@H]1NO 533840 JGVDNIILAAFPRK-LURJTMIESA-N 220.363 1.812 0 40 BDAB CCOC(=O)C1CCN(C(=O)C2CC2)CC1 22251105 FYNYNSFXWQDRKP-UHFFFAOYSA-N 225.288 1.198 0 40 BDAB COc1cc(N)ccc1OCCN(C)C 50505249 FEPHOXJKLRZETQ-UHFFFAOYSA-N 210.277 1.218 0 40 BDAB CC(=O)C(C(C)=O)[C@H](O)C(Cl)(Cl)Cl 100221218 PGMPFGZMJVBFRG-LURJTMIESA-N 247.505 1.512 0 40 BDAB C[C@H](NC(=O)Nc1ccccn1)[C@@H]1CCCO1 46972568 CQFYOPXSQSRGRY-UWVGGRQHSA-N 235.287 1.771 0 40 BDAB NC(=O)CCc1nc2ccccc2s1 37387441 KBFQBURMNYVTHJ-UHFFFAOYSA-N 206.270 1.714 0 40 BDAB COc1ccc2[nH]c(C)c(C(N)=O)c2c1 3163690 BKKZXUBUXMWCBB-UHFFFAOYSA-N 204.229 1.584 0 40 BDAB CCCc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1 25260811 NYMJZCDCNHILMW-VIFPVBQESA-N 249.314 1.634 0 40 BDAB CCn1cc(C(=O)O)c(=O)c2cccc(OC)c21 1735141 CIAVNLVPVOWGGX-UHFFFAOYSA-N 247.250 1.728 0 40 BDAB CCOC(=O)c1ncnc2c1ccn2C 76818123 DCXBCKYEFKOSOL-UHFFFAOYSA-N 205.217 1.145 0 40 BDAB CC(C)(C)S[C@@H]1C=CS(=O)(=O)C1 2262003 ZXGPNGGEESIOCN-SSDOTTSWSA-N 206.332 1.829 0 40 BDAB Cc1cccc(S(=O)(=O)C(F)F)c1 41214488 FHCGDMHFSHKZHY-UHFFFAOYSA-N 206.213 1.991 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H]1C(=O)O 82164173 JTMAFJQIPKPNFJ-RQJHMYQMSA-N 215.249 1.374 0 40 BDAB in-vitro O=S1CCN(c2cnc3ccccc3n2)CC1 69619070 FYYPFDPEZNEUDG-UHFFFAOYSA-N 247.323 1.199 0 40 BDAB Oc1ccc2c(c1)CN1CC[C@@H](O)C1=N2 4098855 WEFMOGRHGUPGMA-SNVBAGLBSA-N 204.229 1.002 0 40 BDAB biogenic C[C@@H](NC(=O)C1CCC1)C(=O)NC1CCCC1 49428741 GONJNBAPEZXEMO-SECBINFHSA-N 238.331 1.350 0 40 BDAB C1CNC[C@H](CCOC[C@H]2CCCO2)C1 14632358 KZTXXCCGELOEEL-NWDGAFQWSA-N 213.321 1.572 0 40 BDAB CC(=O)N1C[C@H](c2cccc(F)c2)[C@@H](N)C1 83037100 YUQHINOGJIAJLS-NEPJUHHUSA-N 222.263 1.099 0 40 BDAB CCCNC(=O)c1ccccc1NC(=O)[C@H](C)N 19507679 PHESPTHFVZWBSP-VIFPVBQESA-N 249.314 1.112 0 40 BDAB CC(=O)N1CCc2cc([S@@](=O)O)ccc21 71532207 VXSHSZYBYJWRNM-UHFFFAOYSA-N 225.269 1.176 0 40 BDAB O=C(N[C@H](CO)c1ccccc1)c1cc[nH]c1 97047508 POHKKSBBKRZLOU-GFCCVEGCSA-N 230.267 1.478 0 40 BDAB Cc1ccnc(N2CCC[C@@H]2c2noc(C)n2)n1 84250916 MSLDTPMPRANQBR-SNVBAGLBSA-N 245.286 1.818 0 40 BDAB CCCNCCNC(=O)c1ccc(C)cc1F 94919038 MABKQDOQKXONAB-UHFFFAOYSA-N 238.306 1.864 0 40 BDAB Cn1nncc1CNc1ccc2[nH]ncc2c1 95440152 LTORPMWGVQESKD-UHFFFAOYSA-N 228.259 1.304 0 40 BDAB CCc1c(C(=O)O)oc(C(=O)O)c1CC 95496367 JODJLOUEMNZRNF-UHFFFAOYSA-N 212.201 1.801 0 40 BDAB CCC1=C(NCc2ccccc2)COC1=O 31728886 SQFXRXGZAJMSMJ-UHFFFAOYSA-N 217.268 1.997 0 40 BDAB Fc1ccc2c(c1)OC[C@]21COCCN1 306145852 SKBDQDYPZBUFEA-LLVKDONJSA-N 209.220 1.033 0 40 BDAB O[C@H](CNC1CC1)COc1ccc(Cl)cc1 32099999 RUXHKSZLGZBVRB-LLVKDONJSA-N 241.718 1.832 0 40 BDAB CNC(=O)c1ccc(Cn2ccnc2C)cc1 38832111 GIZWRJQVOYZXFB-UHFFFAOYSA-N 229.283 1.599 0 40 BDAB CC(C)C[C@H](C(=O)Nc1nn[nH]n1)n1cccc1 524735726 UWXXYBSXWNWKPS-SECBINFHSA-N 248.290 1.227 0 40 BDAB Cn1cnc(=O)n1C1CC(Oc2ccccc2)C1 530164532 QSLHNPWSBYXCMQ-UHFFFAOYSA-N 245.282 1.364 0 40 BDAB COC(=O)c1nc(-c2ccc(OC)cc2)oc1N 1553704783 PCLBSQJICRJZQF-UHFFFAOYSA-N 248.238 1.719 0 40 BDAB O=C(Nc1ccc(Cl)cn1)C1CCNCC1 34939012 RWJYSHLLQXAZJX-UHFFFAOYSA-N 239.706 1.673 0 40 BDAB Cc1nn(C)c(C)c1-c1cc(CN)no1 35655526 BUAJYPBBGZNHSS-UHFFFAOYSA-N 206.249 1.151 0 40 BDAB COc1cc(C=O)ccc1OCc1nccn1C 31978255 CMKVVFHFCIPNDM-UHFFFAOYSA-N 246.266 1.820 0 40 BDAB Cc1ccccc1CN1CCC[C@H](N)C1 38539461 YFPWTSAIXBZFCU-ZDUSSCGKSA-N 204.317 1.918 0 40 BDAB Cn1ccnc1S(=O)(=O)CC1CCCCC1 77536404 GAMRTYRINYVWIL-UHFFFAOYSA-N 242.344 1.774 0 40 BDAB CCOC(=O)N1CC2(COC(C)(C)OC2)C1 70640749 XRKGRTUWOIPZLC-UHFFFAOYSA-N 229.276 1.228 0 40 BDAB COCCNC(=O)N(C)[C@@H](C)CSC 77537073 YBXPPFZILUYCKQ-QMMMGPOBSA-N 220.338 1.026 0 40 BDAB NCC(=O)NCc1cccc(Cl)c1Cl 79420817 YYJSZKPKTCEZFL-UHFFFAOYSA-N 233.098 1.568 0 40 BDAB CCNc1cc(Cl)nc([S@@](C)=O)n1 72194589 BDKBXGBDISXMKB-ZDUSSCGKSA-N 219.697 1.299 0 40 BDAB Cc1ccc2cc(CCC(=O)O)c(=O)n(C)c2c1 84073369 YYMVBXGVNONORS-UHFFFAOYSA-N 245.278 1.864 0 40 BDAB CN1CCC[C@](O)(CN(C)Cc2ccco2)C1 41124067 MAKMUVKZIONCES-CYBMUJFWSA-N 238.331 1.168 0 40 BDAB Cc1ccc(-c2ccnc(NN)n2)cc1 49474291 VWDLHEIVNHFYAK-UHFFFAOYSA-N 200.245 1.738 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 225505688 PTEMABXDMQEOQK-DJLDLDEBSA-N 225.288 1.879 0 40 BDAB COc1cccc2c(=O)cc(C)n(CC(C)=O)c12 40164131 WQRIOHRDEINQPG-UHFFFAOYSA-N 245.278 1.908 0 40 BDAB Cc1cccc(CNC(=O)[C@H]2CCCN(C)C2)c1 82305619 IEZHTOJVCOKYFA-AWEZNQCLSA-N 246.354 1.953 0 40 BDAB NCCOCc1cccc(OC(F)F)c1 89262726 KWRXGYBIQXGIBP-UHFFFAOYSA-N 217.215 1.763 0 40 BDAB CNC(=O)CCOC(=O)c1cccc(C)c1C 96452558 RGQOWDBZWOHVTI-UHFFFAOYSA-N 235.283 1.596 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c([C@@H]2CCCO2)n1 95534779 FBOLPPDWEIHMRR-JGVFFNPUSA-N 210.281 1.312 0 40 BDAB CCc1[nH]nc(NC(=O)c2cscn2)c1C 96462537 XFRXFLQCIIETQC-UHFFFAOYSA-N 236.300 1.989 0 40 BDAB CN1CCC[C@@H](CN(C)c2ccccn2)C1 98013106 IYEUCLZXFMVMTO-GFCCVEGCSA-N 219.332 1.860 0 40 BDAB CCCN1CCO[C@@H](c2noc(C(C)C)n2)C1 95958115 JGCFJQWLBHSKND-SNVBAGLBSA-N 239.319 1.976 0 40 BDAB CCOC(=O)NCC[C@H](O)c1ccoc1 90612755 MSSJXQMKPCFANV-VIFPVBQESA-N 213.233 1.449 0 40 BDAB COC(=O)c1ccnc(N)c1Br 98175465 UWWUVMYUFKTADH-UHFFFAOYSA-N 231.049 1.213 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3CCN[C@H]3C2)c(C)o1 96054067 KLBVNGWDSUVJKZ-PWSUYJOCSA-N 234.299 1.330 0 40 BDAB O=C(NC1CC1)N1CCC[C@@]2(CCCCN2)C1 96047404 FXGCGYXVQJQRSA-ZDUSSCGKSA-N 237.347 1.467 0 40 BDAB O=C(CC1CC1)N1CCC[C@H](Cc2ccn[nH]2)C1 257340826 ZHQRDNQQYAHFKX-GFCCVEGCSA-N 247.342 1.991 0 40 BDAB NC1(c2ccccc2)CC2(C1)OCCO2 642882450 APDAYKLROGCAND-UHFFFAOYSA-N 205.257 1.378 0 40 BDAB O=C([C@H]1CC12CCC2)N1Cc2cncnc2C1 655125986 GCHPBPJXZPHAOB-SNVBAGLBSA-N 229.283 1.509 0 40 BDAB N=C(NN)SC[C@H]1CCCN2CCCC[C@H]12 585162726 DRDOXVYPEAAFMZ-NXEZZACHSA-N 242.392 1.382 0 40 BDAB COC[C@@H](C)NC(=O)CC[C@@H]1CCCO1 58311846 VFNILZLSSNOXDX-ZJUUUORDSA-N 215.293 1.097 0 40 BDAB CC(C)Cn1nc(Br)cc1N 953000023 JDKBJJITJVCRQL-UHFFFAOYSA-N 218.098 1.884 0 40 BDAB Nc1ncc2cc(Br)cnc2n1 91368468 DPSVKHCROGKLLB-UHFFFAOYSA-N 225.049 1.370 0 40 BDAB in-vitro CC/C=C(\C)C(=O)NCCN(C)C(C)C 98055735 DKDOGTZUGXLKDG-YRNVUSSQSA-N 212.337 1.799 0 40 BDAB CC(C)(C)OCCn1cc(F)ccc1=O 190733941 RYYNNPAHVVGNIP-UHFFFAOYSA-N 213.252 1.803 0 40 BDAB CSc1cccc(N2C(=O)C=CC2=O)c1 97221 OZGQERGWDXSRQR-UHFFFAOYSA-N 219.265 1.838 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)c1ccc(=O)[nH]c1 32666555 GBXQZLMYCSHRLK-SNVBAGLBSA-N 236.315 1.929 0 40 BDAB CCC(=O)NCCOc1ccc(C)cc1 5645320 REINJWXZDYZWPY-UHFFFAOYSA-N 207.273 1.900 0 40 BDAB Cc1cc(CSCCC(=O)O)on1 12398789 PMRZPGTYBNLHPY-UHFFFAOYSA-N 201.247 1.691 0 40 BDAB COc1ccc(C)cc1N[C@H](C)C(N)=O 12582316 XQYVNCONUFLHRJ-MRVPVSSYSA-N 208.261 1.289 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCc1cn2ccccc2n1 23319428 XFGIDHOSDUFSFW-JQWIXIFHSA-N 243.310 1.649 0 40 BDAB c1cc([C@@H]2CCCN(Cc3c[nH]cn3)C2)ncn1 257250191 JLLFMHABDSQNNI-LLVKDONJSA-N 243.314 1.579 0 40 BDAB O=C(NC[C@H]1CCCO1)C1CC(F)(F)C1 335207174 BIFNKDFWRNXLCY-MRVPVSSYSA-N 219.231 1.327 0 40 BDAB CCOC(=O)[C@]1(C)Cc2ccccc2NC1=O 114320738 GRSVXVJUZBUDFK-CYBMUJFWSA-N 233.267 1.751 0 40 BDAB CN1CC[C@H](Oc2ccc(Cl)cn2)C1 585654649 KECWIVJZAOUDOJ-VIFPVBQESA-N 212.680 1.818 0 40 BDAB C[C@@H]1CCCCN1CCNC(=O)c1ccoc1 40534274 ROBQRVXGONTGDU-LLVKDONJSA-N 236.315 1.884 0 40 BDAB O=[S@]1CCCS[C@@H]1c1cccnc1 39874 YNCWKPXQJZVUSK-TVQRCGJNSA-N 213.327 1.966 0 40 BDAB CC[C@H](C)C(=O)NCCCn1cccn1 45901523 JUIDQEMCVCQDDJ-JTQLQIEISA-N 209.293 1.436 0 40 BDAB COc1ccc(CN(C)S(C)(=O)=O)cc1F 70247498 UVMWVRDJMVRXJS-UHFFFAOYSA-N 247.291 1.226 0 40 BDAB O=C1[C@@H]2CCCN2C(=O)N1c1ccc(F)cc1 32628133 JGUIUTGWRXDUGS-JTQLQIEISA-N 234.230 1.757 0 40 BDAB COc1cccc(NC(=O)NCc2cc[nH]n2)c1 41065654 FIJTYDCGDNQSKO-UHFFFAOYSA-N 246.270 1.740 0 40 BDAB CCCC[C@@H](C(=O)OCC)[C@H](O)[C@@H]1CCCO1 4804121 NCRNKXMBNLCNJF-WOPDTQHZSA-N 244.331 1.896 0 40 BDAB Cn1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)n1 102217486 DEEUGOFCJWNUSV-GUBZILKMSA-N 217.272 1.571 0 40 BDAB c1cncc(-c2n[nH]cc2CNCC2CC2)c1 37187356 JJBBYLRDXAZVPU-UHFFFAOYSA-N 228.299 1.971 0 40 BDAB C[C@H](Oc1ccc2c(c1)CCC2)C(N)=O 32911048 LXGMNEYZCOIHGD-QMMMGPOBSA-N 205.257 1.428 0 40 BDAB CC(=O)N1CCO[C@H](c2ccccc2C)C1 41395305 GORVXFJJOFJMCL-ZDUSSCGKSA-N 219.284 1.915 0 40 BDAB COc1ccc(C(=O)OC2CCN(C)CC2)cc1 525506 PQEICDSYZKSSGU-UHFFFAOYSA-N 249.310 1.946 0 40 BDAB O=C(O)C1(NCc2ccccc2)CCOCC1 8698578 NRROBNRPEIULMT-UHFFFAOYSA-N 235.283 1.410 0 40 BDAB CCCCCCNC(=O)C(=O)NCCC 59503422 FMHMDPRICBIHIF-UHFFFAOYSA-N 214.309 1.209 0 40 BDAB Cc1nonc1NS(=O)(=O)c1cccs1 28248920 HVZVPWCUXDDKRO-UHFFFAOYSA-N 245.285 1.240 0 40 BDAB CCn1cc(C(=O)Nc2cc(C)ccn2)cn1 27938031 FDWPOTFWXPTUBM-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB CC(=O)OCC(=O)N[C@H](c1ccccc1)C1CC1 22438679 BPVGHDZYTGUQET-CQSZACIVSA-N 247.294 1.817 0 40 BDAB COCCCN1CCC(NC(=O)C(C)C)CC1 61021248 ZPZRNUGCSCXNTP-UHFFFAOYSA-N 242.363 1.260 0 40 BDAB CC[C@@H](C)NC(=O)c1cnn2c(C)cc(C)nc12 820967 XGAIHVVNCLYSFC-MRVPVSSYSA-N 246.314 1.874 0 40 BDAB COc1cccc2[nH]cc(C(=O)C(=O)O)c12 116937534 SJXSAJYOYUJRFO-UHFFFAOYSA-N 219.196 1.444 0 40 BDAB CN(C)C(=O)c1ccccc1-n1cccn1 47297290 ZMTGBEDCXZXFPR-UHFFFAOYSA-N 215.256 1.574 0 40 BDAB CC(C)N(CCO)CC(=O)c1ccco1 50158096 QGPGQIAYQSXHCC-UHFFFAOYSA-N 211.261 1.165 0 40 BDAB Nc1nc(Cc2ccc(Cl)cc2)no1 52708743 ZRRODNNHLYFTHH-UHFFFAOYSA-N 209.636 1.896 0 40 BDAB O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1 43671764 WYHVPAFGLHOYDD-UHFFFAOYSA-N 233.198 1.675 0 40 BDAB in-vitro CC(C)CN1C[C@]2(C)CNC[C@](C)(C1)C2 26442100 JFVICDDTHSNTRJ-BETUJISGSA-N 210.365 1.964 0 40 BDAB biogenic N[C@@H](CC(=O)O)Cc1ccc(F)c(F)c1 2385865 LYHJWUKHUZUWDC-SSDOTTSWSA-N 215.199 1.309 0 40 BDAB Cn1nc(N)cc1COc1ccc(F)cc1F 408716641 PBKPRSMLMOWVBE-UHFFFAOYSA-N 239.225 1.860 0 40 BDAB NC[C@@H](O)COc1ccc(Br)cc1 2454810 DIKDJHYQDCIPPK-MRVPVSSYSA-N 246.104 1.148 0 40 BDAB Cc1cccc(C(=O)NCC(=O)NC2CC2)c1 12909486 VBCPHFBNLFKGOY-UHFFFAOYSA-N 232.283 1.003 0 40 BDAB COc1ccc([C@H]2CCCN2CC(N)=O)cc1 12909529 WHVNVBOXXYDMFY-GFCCVEGCSA-N 234.299 1.317 0 40 BDAB CCCCNc1nc(O)n(C)c(=O)c1N=O 4059753 IEEHWSVSGKWWLL-UHFFFAOYSA-N 226.236 1.096 0 40 BDAB C[C@@H](N)C(=O)N1c2ccccc2C[C@H]1C 13566383 FNFYZMMJAMAITB-RKDXNWHRSA-N 204.273 1.311 0 40 BDAB Cc1nn(C)cc1[C@H]1CC(O)=Nc2c1cnn2C 49550622 FLKPFSABJVZYCW-QMMMGPOBSA-N 245.286 1.586 0 40 BDAB Brc1cnc([C@@H]2CCCNC2)nc1 70946902 LUSUBOWVVQUTIJ-SSDOTTSWSA-N 242.120 1.706 0 40 BDAB COc1ccc2cc(C(N)=O)c(=N)oc2c1 5351973 NDAAOPAZZHMPQF-UHFFFAOYSA-N 218.212 1.020 0 40 BDAB CCCn1c(-c2ccccc2)noc1=O 60106908 UGYDTEVUUVFWRF-UHFFFAOYSA-N 204.229 1.913 0 40 BDAB C[C@@H](Cn1cccn1)NCc1nc(C2CC2)no1 65625082 HQNJBFDPKQJPPN-VIFPVBQESA-N 247.302 1.322 0 40 BDAB O=C(Nc1cnsn1)N1CCCCCC1 4739774 CWIFFZQNEPIGIY-UHFFFAOYSA-N 226.305 1.946 0 40 BDAB CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21 26729865 YOILXOMTHPUMRG-JSGCOSHPSA-N 249.310 1.937 0 40 BDAB in-vitro CCOc1ccc2c(c1)cc(C(N)=O)n2C 6870564 ASKYUNXIWSNUOR-UHFFFAOYSA-N 218.256 1.676 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CC2(C)C)nc(=O)[nH]1 96007602 IRIHFRKQKGIJDR-ZETCQYMHSA-N 221.260 1.063 0 40 BDAB CCc1ccccc1O[C@@H]1CN[C@H](C(=O)OC)C1 19735828 ARWYEBXUXZPWTD-RYUDHWBXSA-N 249.310 1.531 0 40 BDAB C[C@H](NC(=O)N1CCC[C@@H](N(C)C)C1)C1CC1 71857185 UESMMMJEPNKSFB-CMPLNLGQSA-N 239.363 1.521 0 40 BDAB NC(=O)[C@H]1CCCN1CCc1cccs1 71847154 JMXPCNCHNANSMA-SNVBAGLBSA-N 224.329 1.240 0 40 BDAB Cc1ccc(OCC(=O)NCC(C)C)nc1 71920909 GDVOYUFCYXVVHZ-UHFFFAOYSA-N 222.288 1.541 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)c1ccoc1 97018227 VNXHKURHQSKYSV-NSHDSACASA-N 225.244 1.653 0 40 BDAB CN(C)c1cc(C(=O)NCc2ccon2)ccn1 72310303 GHBYQLDYLAMDGJ-UHFFFAOYSA-N 246.270 1.066 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@]2(C)C(=O)O)no1 79478494 QZFBAISMZCLAHY-NSHDSACASA-N 238.243 1.062 0 40 BDAB OC[C@H]1CCCN(Cc2cccc3c2OCO3)C1 95428305 QQUURVGEBUAIAW-NSHDSACASA-N 249.310 1.620 0 40 BDAB NCC(=O)c1ccccc1C(F)(F)F 95929377 OHZGELWZTVAWMT-UHFFFAOYSA-N 203.163 1.847 0 40 BDAB CCN(CC)C(=O)Nc1c(C)nn(C)c1OC 95985619 NSPBLZHNSFLCNV-UHFFFAOYSA-N 240.307 1.611 0 40 BDAB CC(C)[C@@](C)(O)CNC(=O)c1cccn1C 75254311 ASUJLJIKPHSJLY-LBPRGKRZSA-N 224.304 1.162 0 40 BDAB OC[C@H]1CCN(c2nc3cccnc3s2)C1 409422250 DAITWJVZOXJZGW-QMMMGPOBSA-N 235.312 1.510 0 40 BDAB O=C(O)c1cccc(O[C@H]2CCNC2)c1 36142122 IEHDFKDPQMSFBK-JTQLQIEISA-N 207.229 1.126 0 40 BDAB COc1ccc([C@@H](C)NCCC(N)=O)cc1F 32751151 UCBRPPZMEVHVPL-MRVPVSSYSA-N 240.278 1.360 0 40 BDAB Nc1cc(-c2cccc3c2OCO3)no1 74206689 JWEKWFZWMPITAQ-UHFFFAOYSA-N 204.185 1.653 0 40 BDAB CCOC(=O)[C@H](N)C1(N(CC)CC)CCCC1 72210550 ZVVOEOSESUAXSR-NSHDSACASA-N 242.363 1.531 0 40 BDAB N[C@H]1C(=O)N(Cc2ccccc2)[C@H]1c1ccco1 72228137 ZITVDBMCNCLZAD-OLZOCXBDSA-N 242.278 1.690 0 40 BDAB Cc1ccnc(C2CN(C3CCOCC3)C2)n1 72381936 ODQGAPCZICLOIL-UHFFFAOYSA-N 233.315 1.363 0 40 BDAB CNC(=O)C[C@@H](c1ccccc1)C1CCNCC1 72208355 XFINCUOTMRNZAA-AWEZNQCLSA-N 246.354 1.906 0 40 BDAB CC1CCN(CCNC(=O)c2ccncc2)CC1 44941583 LAKWGXURRXPEJF-UHFFFAOYSA-N 247.342 1.543 0 40 BDAB Cn1nnc2c(Br)ccc(N)c21 218257345 HQSHPRNWBFBTKI-UHFFFAOYSA-N 227.065 1.313 0 40 BDAB COCCCNc1cc(C(=O)O)ccn1 36923893 BPZKHCUPWYHTJM-UHFFFAOYSA-N 210.233 1.228 0 40 BDAB OC[C@H](c1ccc(F)c(F)c1)N1CCOCC1 70453252 NPYQQBLZKVRIKL-GFCCVEGCSA-N 243.253 1.330 0 40 BDAB Cc1ccc(NC(=O)CN2CCCC2=O)cc1 48375515 SPTQHSJVWFUUPB-UHFFFAOYSA-N 232.283 1.556 0 40 BDAB CCC[C@@H](C(=O)O)[C@@H](O)C(F)(F)F 199552251 BLUFEYGVLACURL-RFZPGFLSSA-N 200.156 1.411 0 40 BDAB O=C1C[C@@H](C(F)(F)F)Cc2[nH]c(=O)ccc21 85399299 XRTSWUVHDPBKHB-YFKPBYRVSA-N 231.173 1.682 0 40 BDAB C[Si]1(C)CCCC(C(=O)O)(C(=O)O)C1 195760964 KFALGHZWAOVYCB-UHFFFAOYSA-N 216.309 1.644 0 40 BDAB CCc1ccnc(N)c1Br 96134627 KNHCRAZAAJBEHN-UHFFFAOYSA-N 201.067 1.989 0 40 BDAB COc1ccc2c(c1)C1(CCNCC1)N(C)CC2 96242671 KEPHKNSPIZVGST-UHFFFAOYSA-N 246.354 1.762 0 40 BDAB Cc1c(N)ccc(S(=O)(=O)O)c1Cl 94992752 KYUJRVJIBJQDFR-UHFFFAOYSA-N 221.665 1.477 0 40 BDAB C[C@H](O)C(=O)NC/C=C/c1ccccc1 97232389 SUBLYMAIKPUSDR-YVFTVSHDSA-N 205.257 1.197 0 40 BDAB O=C(O)[C@@H]1CCN(c2ncnc3c2CCCC3)C1 94871504 PHGBIVPAHZWKEA-SECBINFHSA-N 247.298 1.266 0 40 BDAB COC(=O)c1ccc(C(C)(C)C)nc1C(=O)O 95097302 FVYLXPFBYOHBNM-UHFFFAOYSA-N 237.255 1.864 0 40 BDAB FC[C@@H]1CN(C2CCCC2)CCCO1 334638477 YPXADPFBBYDUBD-LLVKDONJSA-N 201.285 1.989 0 40 BDAB CC1=N[C@@]2(CC[C@@H]3CNC[C@@H]32)C(=O)N1CC(C)C 96261547 JHUHWQRWQUEUJY-MBNYWOFBSA-N 249.358 1.271 0 40 BDAB CCCCN1CCN(CCCCCCN)CC1 96523738 JAMWDRDQPMECBO-UHFFFAOYSA-N 241.423 1.923 0 40 BDAB COc1ccc(NCc2nc([C@@H](C)N)n[nH]2)cc1 95534651 OAUBLJIYEDLJST-MRVPVSSYSA-N 247.302 1.445 0 40 BDAB COCCNC(=O)N1CCC2(CCCCC2)C1 98013988 NQILMEUBXYQMEX-UHFFFAOYSA-N 240.347 1.999 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1O)C1=CCCCO1 95441379 WFBRGHDYHLEJNQ-UWVGGRQHSA-N 225.288 1.100 0 40 BDAB COC(=O)[C@H](C)CS[C@@H](C)c1nnc(C)o1 96406325 BNEPAURLMPPLOA-RQJHMYQMSA-N 244.316 1.981 0 40 BDAB Cc1cc(-c2csc(CN)n2)n(C)n1 96528239 VJVHVOMSCIOEHM-UHFFFAOYSA-N 208.290 1.311 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(c1ccc(C)nn1)C2 247883267 CQNHSXBBXAOFKH-LLVKDONJSA-N 249.314 1.169 0 40 BDAB Cc1cc(CC2CCN(CC(N)=O)CC2)ccn1 257320686 VYAWUKHKJAEOJV-UHFFFAOYSA-N 247.342 1.130 0 40 BDAB OCCC1(OCc2ccccc2)COC1 953119850 DNDYXRLLHQICBB-UHFFFAOYSA-N 208.257 1.355 0 40 BDAB CNCCN(C)Cc1cc(F)ccc1F 43458820 NISVHKNGZIMLST-UHFFFAOYSA-N 214.259 1.616 0 40 BDAB CC1(C)OC[C@@H](COc2ccnc(N)c2)O1 71788760 OXYIHRSZXWMHPH-SECBINFHSA-N 224.260 1.194 0 40 BDAB CS(=O)(=O)N[C@H]1C[C@H]1c1ccc(Cl)cc1 98009542 BALGBIZLGPEVGV-UWVGGRQHSA-N 245.731 1.745 0 40 BDAB CCN(CC)CCCN1CC[C@H](O)[C@H](C)C1 191840947 JBUVYFZUJLISHT-OLZOCXBDSA-N 228.380 1.421 0 40 BDAB COC(=O)CCCN1CCSC[C@@H]1C 69761159 HVYNYUCMLLFPIC-VIFPVBQESA-N 217.334 1.377 0 40 BDAB O=C(O)c1ncc2cc(Br)ccn12 211312856 QIUHEPFTLMZXQL-UHFFFAOYSA-N 241.044 1.795 0 40 BDAB in-vitro COC(=O)[C@@H]1C[C@H]1c1ccc(OC)cc1 22011491 XMGQSHLGMZJUJV-WDEREUQCSA-N 206.241 1.972 0 40 BDAB Cc1cccc(NC(=O)c2cc[nH]n2)n1 5387330 GXPUEEKPPUUNOC-UHFFFAOYSA-N 202.217 1.365 0 40 BDAB COc1cccc2c(=O)n3c(nc12)CCC3 5514950 HSHKBYVDIBMYSJ-UHFFFAOYSA-N 216.240 1.351 0 40 BDAB biogenic COc1ccc(CC(=O)N(C)C)cc1OC 5508854 SGVDTRRFYGJAED-UHFFFAOYSA-N 223.272 1.335 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1cccc(F)c1 16082894 DHNONVNQXOJHJT-GHMZBOCLSA-N 223.247 1.302 0 40 BDAB O=C(c1ccc(Cl)cc1)n1cncn1 16401150 RBEPPHSLXFEDSS-UHFFFAOYSA-N 207.620 1.620 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCCNC2)cc1 19410676 OPHMOYRPIPIIHP-JTQLQIEISA-N 234.299 1.633 0 40 BDAB CC(C)[C@H](NC(=O)CC[C@H]1CCCO1)C(=O)O 37432865 BYTMLOPCUWOLGL-KOLCDFICSA-N 243.303 1.171 0 40 BDAB CCCCNC(=O)N(C)Cc1ccnn1CC 28219049 SSLLMTNJFGXTQR-UHFFFAOYSA-N 238.335 1.845 0 40 BDAB COc1ccc(C)cc1N[C@H]1CC[C@@H]1O 585298851 MVNJUYRZLQVCKK-ONGXEEELSA-N 207.273 1.939 0 40 BDAB Cc1cccc(C)c1-n1cc(CN)nn1 585143444 MNLVQRGBBKJWMS-UHFFFAOYSA-N 202.261 1.343 0 40 BDAB CC(C)(C)NC(=O)c1ccc(-n2cnnn2)cc1 40460687 MOUNEGHQTZZCRK-UHFFFAOYSA-N 245.286 1.191 0 40 BDAB CC(C)N1CCC(NC(=O)[C@@H]2CCCO2)CC1 20549635 KHRSXDQJNPDAHE-LBPRGKRZSA-N 240.347 1.154 0 40 BDAB c1ccc(-c2cccc(C3CNC3)n2)nc1 1857794147 XKIQMHQYEJJZSW-UHFFFAOYSA-N 211.268 1.830 0 40 BDAB Fc1ccc(OC[C@@H]2CNCCO2)cc1 11587391 KBQJGHNGAKCYLT-NSHDSACASA-N 211.236 1.193 0 40 BDAB CC(=O)c1ccc(-n2nncc2C)cc1 191185 YSCINTCKQFWZEM-UHFFFAOYSA-N 201.229 1.778 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 19669332 YHPWZCIUTCBGRB-VIFPVBQESA-N 238.718 1.647 0 40 BDAB CC(=O)Nc1cccc2c[n+](C)c(C)cc12 1578091 NZUKHYJJRJIAMV-UHFFFAOYSA-O 215.276 1.931 0 40 BDAB COc1ccc(/C=C/C(=O)NC[C@H](C)O)cc1 1633903 FUWIOPBTMWIPTH-YVFTVSHDSA-N 235.283 1.205 0 40 BDAB CCOCCOC[C@H](O)c1ccccc1 1697006 RYGXNZPAVWCDKS-LBPRGKRZSA-N 210.273 1.773 0 40 BDAB CN(C)CC[C@H](C(N)=O)c1ccccc1 1700045 MNABLGASNPJRDC-NSHDSACASA-N 206.289 1.207 0 40 BDAB FC(F)(F)c1cccc(-n2cnnn2)c1 344800 KTIIWHHDNORXPA-UHFFFAOYSA-N 214.150 1.681 0 40 BDAB Nc1nc(N)c(N=O)c(Nc2ccccc2)n1 4707190 LMEZNYKPDHWJJN-UHFFFAOYSA-N 230.231 1.783 0 40 BDAB COc1cc(O)c2c(c1)O[C@@H]1OCC[C@@H]21 6483557 YNPOSBONXFRQDW-CPCISQLKSA-N 208.213 1.623 0 40 BDAB CC(=O)NCC(=O)N(C)[C@@H]1CCc2ccccc21 32908499 HXGZDERHGNFGPF-CYBMUJFWSA-N 246.310 1.268 0 40 BDAB CNC(=O)c1nc(-c2ccc3cc[nH]c3c2)no1 12389279 KSMYNUFKWJVWBK-UHFFFAOYSA-N 242.238 1.578 0 40 BDAB NC(=O)Nc1cc(F)c(F)cc1C(=O)O 61564174 HMTJGFAOAICJMM-UHFFFAOYSA-N 216.143 1.154 0 40 BDAB O=C(O)CCc1nc(COc2ccccc2)no1 55345687 HXSXCACGUYCJSB-UHFFFAOYSA-N 248.238 1.666 0 40 BDAB COc1cc(OC)c2cc(C(=O)O)nnc2c1 12505610 NSCWKRULMBQTRF-UHFFFAOYSA-N 234.211 1.345 0 40 BDAB O=S(=O)(Nc1cccnc1)c1cccs1 249424 DJOJRYLDSBEZMU-UHFFFAOYSA-N 240.309 1.944 0 40 BDAB O=C(O)c1ccc(CC2C[C@H]3CC[C@H](C2)N3)nc1 101000639 TVQSIDQNBIOENJ-CHWSQXEVSA-N 246.310 1.853 0 40 BDAB Cc1cccc(C(=O)NCCNC(=O)C(C)C)c1 24991065 KKORXPFCFRPQJJ-UHFFFAOYSA-N 248.326 1.497 0 40 BDAB CCNC(=O)Nc1nnc(C2CC2)s1 43469146 UNSUTFNSKAGQHO-UHFFFAOYSA-N 212.278 1.557 0 40 BDAB COc1ccccc1-n1nc(C)cc1N 1421013 WMLVDNWEONXTIR-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H]2CN)ccc1F 107914995 VOYGFXCZPOLVIF-NSHDSACASA-N 236.290 1.697 0 40 BDAB NC[C@H]1CCCN(Cc2cccc(O)c2)C1 44527934 ZSXRVWIWZUXCGB-GFCCVEGCSA-N 220.316 1.563 0 40 BDAB Cc1cccc(NC(=O)NC[C@H](C)O)c1 10025328 QFOXYLDIUPNMPJ-VIFPVBQESA-N 208.261 1.497 0 40 BDAB CCn1ccc(C(=O)NCc2ccccn2)n1 27971185 CYJJQSNDAVEJTA-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB C[C@@H](N)CN1CCCc2ccccc2C1 62944506 AWVFWDVKAYHZNO-LLVKDONJSA-N 204.317 1.782 0 40 BDAB C[C@@H](c1ccccc1)[C@H]1N[C@H](C(=O)O)CS1 3913334 XTLKRSWKWLNJDS-LSJOCFKGSA-N 237.324 1.906 0 40 BDAB Cc1ccc(Nc2nc(O)nnc2C)cc1 8581796 GBDNZCGFWLASDS-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB Cc1cc(=O)[nH]c(COc2ccccc2)n1 5075286 UPJXMALCICTFAA-UHFFFAOYSA-N 216.240 1.657 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1cccc(F)c1 4241576 NKGQZNWWPOLORG-VHSXEESVSA-N 209.220 1.213 0 40 BDAB in-vitro C[C@]1(c2ccc(F)c(F)c2)NC(=O)NC1=O 4218776 RVUHQJGSERLRFQ-SNVBAGLBSA-N 226.182 1.019 0 40 BDAB in-vitro Cc1nn(C)cc1CNc1cc(C)n(C)n1 20350914 XBNYECLHEYXENK-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB N[C@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O 4348166 MNZLMQYCEWHPPS-UWTATZPHSA-N 239.115 1.529 0 40 BDAB C[C@@H](O)c1nc2ncc(Br)cc2[nH]1 5503546 FZDJGAPRDIWTCF-SCSAIBSYSA-N 242.076 1.774 0 40 BDAB CN(C)CCOc1c(N)cccc1Cl 14629192 OTUJFXFCHUKLHZ-UHFFFAOYSA-N 214.696 1.863 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CCCNC2)cc1 19275463 SRDKKXSDUFFOAR-GFCCVEGCSA-N 218.300 1.477 0 40 BDAB Cc1ccc([C@@H](CN)N2CCN(C)CC2)cc1 19201110 GZRKBYUICLDFCD-CQSZACIVSA-N 233.359 1.242 0 40 BDAB COC(=O)[C@@H](C)NCc1scnc1C 84149333 HQKZUMLYZRCBPN-SSDOTTSWSA-N 214.290 1.103 0 40 BDAB Cc1oc(C2CCOCC2)nc1C(=O)O 61673895 FUYNBJXMVBFJHY-UHFFFAOYSA-N 211.217 1.575 0 40 BDAB CCOC(=O)C[C@H]1COc2ccc(C)nc2N1 72233418 RSVQLKSZCHIIQK-VIFPVBQESA-N 236.271 1.516 0 40 BDAB CCOc1ccc(F)c(C[C@H](N)C(=O)O)c1F 71867323 JWUOGFHCCLUCBY-QMMMGPOBSA-N 245.225 1.318 0 40 BDAB CC(C)[C@H](O)Cc1nc([C@H]2CCCO2)no1 83715272 VCUPJXUKMIDKEK-RKDXNWHRSA-N 226.276 1.481 0 40 BDAB COc1cc(CC(=O)O)ccc1Cl 19974312 HYHHKCKVSWCDHJ-UHFFFAOYSA-N 200.621 1.976 0 40 BDAB C[C@@H](c1cccc(F)c1)N1CCC(=O)NC1=O 94204666 PRQLZQIEEZSDIZ-QMMMGPOBSA-N 236.246 1.829 0 40 BDAB CC(C)(O)c1nn2ccccc2c1C=O 87489358 LPDPDFHHZQNXOO-UHFFFAOYSA-N 204.229 1.374 0 40 BDAB in-vitro O=C(NC[C@@H]1CCC[C@H]1O)Nc1ccccn1 72304781 GTKAPXCEXXTIBC-VHSXEESVSA-N 235.287 1.364 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@H](C)C2)c(C)c1 88059162 YFOHUPWSRULHJR-GFCCVEGCSA-N 232.327 1.737 0 40 BDAB O=C1N(c2ccsc2)CC[C@@]12CCNC2 306139869 UDADNWYEQNAHOS-LLVKDONJSA-N 222.313 1.465 0 40 BDAB C[C@](O)(CNC(=O)C1CCCC1)C1CC1 62021556 XPYPVBIYZNAPAK-LBPRGKRZSA-N 211.305 1.454 0 40 BDAB CCCS(=O)(=O)N(CC)Cc1ccoc1 72082358 AGCLILWJFKTVSI-UHFFFAOYSA-N 231.317 1.841 0 40 BDAB OCCc1cc([C@H]2CCCCN2CC2CC2)n[nH]1 72350803 BAHHTGTZNWCQQT-CQSZACIVSA-N 249.358 1.882 0 40 BDAB CC(=O)N1CCC[C@@H](c2cnccn2)C1 72187658 WJXRZJGTQXKQML-SNVBAGLBSA-N 205.261 1.203 0 40 BDAB Brc1cnn(C[C@@H]2CO2)c1 38054232 YZEDFBDUNHTWBE-ZCFIWIBFSA-N 203.039 1.044 0 40 BDAB O=Cc1cc(-c2ncccn2)ccc1O 72233301 OJNKNSVVBJICTL-UHFFFAOYSA-N 200.197 1.662 0 40 BDAB CC(C)(C)c1noc(-c2ccnc(NN)c2)n1 70451559 BZCZRMRAVQUGPS-UHFFFAOYSA-N 233.275 1.715 0 40 BDAB CCOC(=O)c1cn[nH]c1-c1cccnc1 71980841 GUDLHOKEDAWMIY-UHFFFAOYSA-N 217.228 1.648 0 40 BDAB CN(C)c1ncccc1C(=O)N1CCCCC1 36175477 YUJGDEHWBUSHET-UHFFFAOYSA-N 233.315 1.774 0 40 BDAB CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1C 38530142 XJFTZSRTDVBPAG-UHFFFAOYSA-N 240.307 1.061 0 40 BDAB CN(CCc1ccccc1)c1cn[nH]c(=O)c1 72233387 FSYAWWDMHCXSKD-UHFFFAOYSA-N 229.283 1.449 0 40 BDAB CSCC[C@](C)(O)CNC(=O)C(C)(C)C 75157380 NMLRORXQVMUEGX-NSHDSACASA-N 233.377 1.653 0 40 BDAB COC(=O)c1c[nH]c(SCc2ccncc2)n1 193542274 SIQJAGUAFXALMQ-UHFFFAOYSA-N 249.295 1.884 0 40 BDAB CC(C)[C@@H](C(=O)Nc1ccncc1O)N(C)C 195557076 HQADLSLUZSXRKW-NSHDSACASA-N 237.303 1.312 0 40 BDAB Nc1c(C=O)cnn1-c1ccc(F)cc1 95096579 INKKYBNZDJPPJK-UHFFFAOYSA-N 205.192 1.406 0 40 BDAB O=C(O)c1cc(OCC(F)(F)F)ncn1 96524184 LDWUQVUXOUYYOS-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB CC(C)[C@@H](N)CCN(C)CCc1ccncc1 96523803 SJQAOXUODUHFOW-AWEZNQCLSA-N 235.375 1.929 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2ccccn2)n1 95534728 MVFSPIWPBBXOEI-VIFPVBQESA-N 217.276 1.523 0 40 BDAB O=Cc1nccc(OCC(F)(F)F)n1 256052854 OXRMAHDJVIVJIZ-UHFFFAOYSA-N 206.123 1.230 0 40 BDAB CC(C)=CCn1cnc2c(cnn2C)c1=O 289577693 IJPRXJOQEQIRIL-UHFFFAOYSA-N 218.260 1.096 0 40 BDAB CN[C@@H](COC)C(=O)c1ccc(C)cc1 575415298 JHGDCSPZKQLBOP-NSHDSACASA-N 207.273 1.412 0 40 BDAB in-vitro CCn1nc(C)c(CN[C@H]2COC(C)(C)C2)n1 585088810 BZVUOBRGWRXGDJ-SNVBAGLBSA-N 238.335 1.264 0 40 BDAB Oc1nnc2c(F)cc(Br)cn12 584614311 HVRLPPAOIHWCJP-UHFFFAOYSA-N 232.012 1.337 0 40 BDAB CC(C)n1c([C@H]2CCCO2)nn(C)c1=O 585651634 RKSQNSFDNBEQFH-MRVPVSSYSA-N 211.265 1.014 0 40 BDAB CCCn1cc(N)c(C(=O)NCC(C)C)n1 685936645 NBFAINKVDBHSGY-UHFFFAOYSA-N 224.308 1.261 0 40 BDAB COc1cccnc1N1CCN(C2CCC2)CC1 682076552 XDVCYMSEYBPXFL-UHFFFAOYSA-N 247.342 1.765 0 40 BDAB O=C(N[C@@H]1CCc2cc(F)ccc21)c1cnn[nH]1 48926749 BDJVYNYQDRKSMA-SNVBAGLBSA-N 246.245 1.361 0 40 BDAB CC(C)[C@@H](CO)NCc1noc(C2CC2)n1 97094678 AFHZXHQJTYQCRM-SECBINFHSA-N 225.292 1.054 0 40 BDAB C=CC(=O)Nc1ccccc1N1CCCC1=O 40799304 MFTCWVTUWMRRCG-UHFFFAOYSA-N 230.267 1.938 0 40 BDAB COC(=O)COC(C(F)(F)F)C(F)(F)F 225992364 NAYYMPVASOVWJQ-UHFFFAOYSA-N 240.099 1.669 0 40 BDAB O=C(c1cscn1)N1CC(Cn2ccnc2)C1 1889125073 YZRAVYCVSMOPEA-UHFFFAOYSA-N 248.311 1.112 0 40 BDAB O=C(Nc1ccc2[nH]ccc2c1)C(=O)NC1CC1 13736302 SMRLLGWOFAPILG-UHFFFAOYSA-N 243.266 1.385 0 40 BDAB CNC(=S)Nc1ccc(C2=NCCO2)cc1 16189349 HPQYTHTXKGNNIB-UHFFFAOYSA-N 235.312 1.380 0 40 BDAB O=C1NCCN1Cc1ccc(Cl)nc1 13798238 ADWTYURAFSWNSU-UHFFFAOYSA-N 211.652 1.260 0 40 BDAB in-vitro COc1ccc(-c2nc(CCN)co2)cc1 19408295 WDZAPDWVDUZWOV-UHFFFAOYSA-N 218.256 1.851 0 40 BDAB in-vitro O=C(O)c1cn2c(Br)cncc2n1 1857775697 IKKCOTLWTTTWGH-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB Cc1nc([C@H](N)c2ccc(F)cc2)no1 36762352 NZTVEYZJLNYRPP-SECBINFHSA-N 207.208 1.565 0 40 BDAB Cc1cnn(-c2nccc(N(C)C)n2)c1 1775965747 FDWZNTBFBPKPJN-UHFFFAOYSA-N 203.249 1.037 0 40 BDAB CN(Cc1ccnn1C)C(=O)c1ccc(F)cc1 28219650 OTRXTJSWLWTVHG-UHFFFAOYSA-N 247.273 1.831 0 40 BDAB Nc1cccc(N2CCN(C3CC3)CC2)c1 20265170 CAPXXFJTKXIQSN-UHFFFAOYSA-N 217.316 1.553 0 40 BDAB Cc1nc(C)c(-c2ccnc(N)n2)s1 141286 CTFDMGIBHFQWKB-UHFFFAOYSA-N 206.274 1.799 0 40 BDAB in-vivo C[C@@H](NC(=O)CC(F)(F)F)[C@H]1CCCO1 40509165 HDHISVSBEQDCNU-RNFRBKRXSA-N 225.210 1.623 0 40 BDAB CC(C)c1nnc(NC(=O)N[C@H](C)CO)s1 40526756 WSKOWMPIEGIAAU-ZCFIWIBFSA-N 244.320 1.164 0 40 BDAB COC(=O)c1cc(-c2cccnc2OC)on1 1857794079 IYQIPAXLGRLUHN-UHFFFAOYSA-N 234.211 1.532 0 40 BDAB N#CC(C#N)=C1C(=O)Nc2ccc(F)cc21 47962 PBEZIORFTFHSAZ-UHFFFAOYSA-N 213.171 1.579 0 40 BDAB O=c1[nH]ncc(NC[C@H]2CCCO2)c1Cl 126682 GAQBRTALQNLFSO-ZCFIWIBFSA-N 229.667 1.014 0 40 BDAB C[C@]12C[C@@H](NC(=S)N1)c1ccccc1O2 424735 XRROYJNMXAHSGS-KCJUWKMLSA-N 220.297 1.704 0 40 BDAB COC(=O)CCNCCCCCCN1CC1 1667812 CAKYWOVQRFNRMO-UHFFFAOYSA-N 228.336 1.015 0 40 BDAB C1CCN(CCOCC2CCNCC2)C1 51814940 YLDJMNFQDUEVHZ-UHFFFAOYSA-N 212.337 1.098 0 40 BDAB in-vitro COc1cccc(CNCCn2ccnc2)c1 41063278 XQSLCDYXTJJNDP-UHFFFAOYSA-N 231.299 1.682 0 40 BDAB Cn1c(-c2ccccc2N)n[nH]c1=S 6534013 KKAYTPCGFOKKIR-UHFFFAOYSA-N 206.274 1.727 0 40 BDAB C/C=C\C(=O)N[C@H](O)C(Cl)(Cl)Cl 4802207 GUODKJYNLURWKT-RLUJCOFPSA-N 232.494 1.367 0 40 BDAB CC[C@@H](c1ccccc1)C(C(=O)O)C(=O)O 6002118 DUKXBCXRFUGLTA-VIFPVBQESA-N 222.240 1.966 0 40 BDAB COc1cc2ncc(C)nc2cc1OC 6072067 BGWJSTZPSPZPFY-UHFFFAOYSA-N 204.229 1.955 0 40 BDAB CCOC(=O)Nc1ccc2c(c1)CC(=O)N2 8736227 ABDAKVPAICVKEJ-UHFFFAOYSA-N 220.228 1.750 0 40 BDAB CN(C)c1ccc(C(=O)N2CCCC2)cn1 32906050 BOOPGPDZGSVBGZ-UHFFFAOYSA-N 219.288 1.384 0 40 BDAB O=C(NC[C@H]1CCOC1)c1n[nH]c2ccccc12 41371138 CLARAWBEEHUSQU-SECBINFHSA-N 245.282 1.329 0 40 BDAB Cc1ccccc1[C@@]1(C)NC(=O)NC1=O 22172226 ISQYMAJQGFCFJW-LLVKDONJSA-N 204.229 1.050 0 40 BDAB in-vitro COCCNC(=O)c1ccc(F)cc1F 28210703 HJOCCQSYYMVOGQ-UHFFFAOYSA-N 215.199 1.341 0 40 BDAB COC(=O)[C@@]1(C)COCCN1Cc1ccccc1 117949049 IUSCGBFRGPSHPN-CQSZACIVSA-N 249.310 1.451 0 40 BDAB Cc1cc(C(=O)NCCc2cccnc2)on1 23875030 QIOKDSWQYBIJDD-UHFFFAOYSA-N 231.255 1.351 0 40 BDAB Nc1cccc(CC(=O)NCc2ccncc2)c1 20185931 HTJGDMNEXAQFOS-UHFFFAOYSA-N 241.294 1.523 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@@H]2C[C@H]2C(=O)O)cc1 3135731 UEDASXCDLXPBGQ-RKDXNWHRSA-N 249.222 1.044 0 40 BDAB CCC1=C[C@@H]2C[C@H](C(=O)OC)[C@]1(N(C)C)C2=O 102980637 RPVRFXHMIMBOLH-JQEORGNBSA-N 237.299 1.015 0 40 BDAB C[C@@H](N)c1nc(COc2ccccc2)no1 19786429 LBBDBBPFQLJCLK-MRVPVSSYSA-N 219.244 1.668 0 40 BDAB in-vitro N[C@@H](Cc1cc2ccccc2o1)C(=O)O 44283667 LXXYHBLGLDQIEM-VIFPVBQESA-N 205.213 1.387 0 40 BDAB CCCc1noc([C@H](C)N2CCC[C@H](O)C2)n1 44583957 HWGVIKQSJNTHQJ-UWVGGRQHSA-N 239.319 1.540 0 40 BDAB CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@H]12 53151214 HKGWQUVGHPDEBZ-STQMWFEESA-N 218.300 1.761 0 40 BDAB in-vitro Cn1ccc(C(=O)NCCc2ccccc2)n1 28577095 RHVNWVBQSJNCOM-UHFFFAOYSA-N 229.283 1.393 0 40 BDAB C[C@H](OC(=O)c1c(F)cccc1Cl)C(N)=O 3382773 FVLHWPMTOKQUQK-YFKPBYRVSA-N 245.637 1.510 0 40 BDAB Cn1ccc(NC(=O)Cc2ccsc2)n1 48343072 QHQIFOXUKNBXMP-UHFFFAOYSA-N 221.285 1.663 0 40 BDAB C[C@@H](Sc1ccccc1C(=O)O)C(N)=O 12976508 INPZSIQXDTVYPY-ZCFIWIBFSA-N 225.269 1.351 0 40 BDAB in-vitro C[C@]1(C(=O)O)CCN(C(=O)c2cscn2)C1 62914151 NHZZMQUFXKOGQW-JTQLQIEISA-N 240.284 1.080 0 40 BDAB Cc1cc(NC(=O)Nc2cnn(C)c2)n(C)n1 48870632 NYXIKAAOGRXJFD-UHFFFAOYSA-N 234.263 1.106 0 40 BDAB O=C(Nc1cccnc1)C(=O)N1CCCCCC1 38719742 FHFZCANLTBITGF-UHFFFAOYSA-N 247.298 1.423 0 40 BDAB CC(C)Cn1c(CCC(N)=O)n[nH]c1=S 4206601 NJMQNUGLZQFAQY-UHFFFAOYSA-N 228.321 1.015 0 40 BDAB in-vitro O=c1cc(-c2ccccc2CO)cc[nH]1 65337742 ADBLLKZJHNUECY-UHFFFAOYSA-N 201.225 1.534 0 40 BDAB CN(C)C(=O)c1c(O)cc(F)cc1F 66044387 KFRQOAYMDODUTN-UHFFFAOYSA-N 201.172 1.372 0 40 BDAB C[N+]1=C2CCCCCN2C[C@@]1(O)c1ccccc1 5574397 KROKAMRSTHTTTK-OAHLLOKOSA-N 245.346 1.762 0 40 BDAB Cc1c(C(=O)O)c(=O)oc2cc(O)ccc12 26895992 OVCRSNCXKKOFQL-UHFFFAOYSA-N 220.180 1.505 0 40 BDAB OCc1nc(Br)ccc1F 71256375 SXIOKAVUZIHCDD-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB in-vitro CNC(=O)CN1CCc2sccc2[C@@H]1C 16420674 MNSUAUBXNRISPM-QMMMGPOBSA-N 224.329 1.413 0 40 BDAB Cc1ccc([C@@H](C)CNS(C)(=O)=O)cc1 71915787 QNNYPLJDVQBYPS-JTQLQIEISA-N 227.329 1.648 0 40 BDAB c1cn2cnnc2c(N2C[C@@H]3CCC[C@H]3C2)n1 97014133 XJKKVBHBRUSFSH-UWVGGRQHSA-N 229.287 1.361 0 40 BDAB O=C(Nc1cnccn1)c1ccc(F)cn1 97146337 IPRFQYSDGDERNV-UHFFFAOYSA-N 218.191 1.263 0 40 BDAB C[C@@H]1C[C@H]1NC(=O)NC[C@](C)(O)c1ccco1 78941184 RBSWXFRYDXCTCH-LNLATYFQSA-N 238.287 1.195 0 40 BDAB CC[C@@H](O)CCNC(=O)NC[C@H]1CC=CCC1 95418930 KWERGSYYAXUCHL-NWDGAFQWSA-N 240.347 1.803 0 40 BDAB CCOC(=O)c1c(C(F)(F)F)ccnc1O 98091108 YWHDJXILIRQGIZ-UHFFFAOYSA-N 235.161 1.983 0 40 BDAB CC(C)N(C)C(=O)Nc1ccc(C(N)=O)nc1 95980625 VDRXIAOKHWJGCA-UHFFFAOYSA-N 236.275 1.053 0 40 BDAB CCc1nsc(N2CCSCC2)n1 89295622 LATAQBAKJIAZNE-UHFFFAOYSA-N 215.347 1.654 0 40 BDAB CC(C)[C@@H](O)CNC(=O)COC1CCCCC1 89791320 ONQWLBYJPKHDHS-LBPRGKRZSA-N 243.347 1.469 0 40 BDAB O=C(O)c1cc(OCC(F)(F)F)ccn1 36896261 MBQHBIGLVVHFDE-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB COC(=O)c1nc2c(s1)NCCCC2 38673389 NPTNZDAKRVZNDU-UHFFFAOYSA-N 212.274 1.678 0 40 BDAB Cc1ccc([C@@H]2CNC[C@@H]2CO)c(Cl)c1 409423328 PVACWABOXZEMMN-MWLCHTKSSA-N 225.719 1.944 0 40 BDAB CC(C)CNS(=O)(=O)Cc1cccc(N)c1 37052924 FIERUYCZMNGVAQ-UHFFFAOYSA-N 242.344 1.344 0 40 BDAB CC(C)n1ccc(C(=O)N[C@H](C)c2cc[nH]n2)n1 521394122 NTOMZFJPHYKOQB-SECBINFHSA-N 247.302 1.678 0 40 BDAB C[C@H]1[C@H](CN)CN1C(=O)OC(C)(C)C 307401998 JQGCIJZZYBZQOY-JGVFFNPUSA-N 200.282 1.201 0 40 BDAB Cc1ccc2c(c1)OC[C@]21COCCN1 306145323 BMACEIKMICHOHG-GFCCVEGCSA-N 205.257 1.203 0 40 BDAB O=C(N[C@H]1CCCCNC1=O)C1CCCCC1 34633097 BBMGDVJZFDPDPH-NSHDSACASA-N 238.331 1.352 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCCC2=O)C1 32726950 OHHNCKNACSBRSQ-GHMZBOCLSA-N 238.331 1.113 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNCC1(C)C 34516472 SRIANBFFCCZBBZ-QMMMGPOBSA-N 214.309 1.509 0 40 BDAB CC(C)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 72194531 JRECQALUKGSSFA-JTQLQIEISA-N 228.336 1.994 0 40 BDAB O=C(CN1CCCCC1)N1CCCCCC1 40461101 NOGQLDKFKQSFSU-UHFFFAOYSA-N 224.348 1.875 0 40 BDAB COc1ccc2c(N)ccnc2c1OC 49582026 SYTHKTKWSHBYKQ-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB C[C@H](NC(=S)NC[C@@H]1CCCO1)C1CC1 61251266 INSGXCIYRDAIHV-WPRPVWTQSA-N 228.361 1.428 0 40 BDAB O=C([C@@H]1COCCO1)N1CC[C@@H]2CCCC[C@H]21 89818718 MLPBJYIVPMYDJV-TUAOUCFPSA-N 239.315 1.193 0 40 BDAB CNC(=O)c1ccc(NC(C)(C)C)c(N)c1 133109245 XBSGRNFNQPFIOH-UHFFFAOYSA-N 221.304 1.839 0 40 BDAB CCOC(=O)c1c(C=O)cnn1-c1ccccc1 225736556 RRGKUQWHSVRRSG-UHFFFAOYSA-N 244.250 1.862 0 40 BDAB CCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1 145013149 VSPSLGHKWOMPGK-WDEREUQCSA-N 230.267 1.555 0 40 BDAB C[C@H]1c2ccccc2O[C@H]1C(=O)N(C)C 95398285 DIICKORZNKHBSX-GZMMTYOYSA-N 205.257 1.639 0 40 BDAB CS(=O)(=O)c1c[nH]nc1-c1cccc(F)c1 95097884 UMFACDVXRAFLJZ-UHFFFAOYSA-N 240.259 1.619 0 40 BDAB O=C(CC1CC1)N1CCC2(CCCN2)CC1 96049368 LXJNAOFGSZGGQX-UHFFFAOYSA-N 222.332 1.531 0 40 BDAB Cc1ccc(C(=O)N2[C@@H](C)COC[C@H]2C)cn1 98012933 NLLPCWSEYLRLGW-PHIMTYICSA-N 234.299 1.639 0 40 BDAB CN1CCC[C@H]1c1cncc(-n2ccnc2)n1 257312722 UPGQRBODTWHSLA-NSHDSACASA-N 229.287 1.429 0 40 BDAB CC(C)n1nccc1CNc1ccn(C)n1 256055151 ZKZBXSXDHHGTDG-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB O=C(O)Cc1nccc(OC(F)F)c1Cl 396141763 GFXYOGMFDRUGGZ-UHFFFAOYSA-N 237.589 1.964 0 40 BDAB Cc1cc(C)nc(SCCCCN)n1 51607738 RUEMRYFJDMUNFP-UHFFFAOYSA-N 211.334 1.924 0 40 BDAB Nc1cc(-n2nnnc2C2CC2)ccc1F 50309017 YUWTUZFIZOUQSY-UHFFFAOYSA-N 219.223 1.261 0 40 BDAB in-vitro CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1cccs1 57341409 AAPFIMRYQDNKFR-HZGVNTEJSA-N 225.269 1.352 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)N2CC[C@@H](C(=O)O)C2)C1 62134767 JEAZIXDLUHZVNH-NXEZZACHSA-N 240.303 1.245 0 40 BDAB CCO[C@H](C)c1noc(CCC(=O)O)n1 70827059 WXLALZPGRICSGJ-ZCFIWIBFSA-N 214.221 1.184 0 40 BDAB in-vitro CC(=O)N1CC[C@@]2(CC(=O)c3ccccc3O2)C1 96367135 VAMFJFYJHALQTE-CQSZACIVSA-N 245.278 1.643 0 40 BDAB O=C(c1ccsc1)N1CC[C@H](n2ccnn2)C1 206923269 RKPNNGUSFHIVIQ-JTQLQIEISA-N 248.311 1.427 0 40 BDAB COc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1 5354364 UAWFKKWESUEKCZ-ZETCQYMHSA-N 238.243 1.290 0 40 BDAB NC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1 11885874 URHLIEZUUMCYOY-LBPRGKRZSA-N 240.734 1.500 0 40 BDAB C/C=C1/Oc2ccc(OC)cc2S1(=O)=O 17197263 GKYNIKUFGBDTNR-KMKOMSMNSA-N 226.253 1.723 0 40 BDAB CCOc1ccc(N2C[C@H](CN)OC2=O)cc1 19669135 LHCNCRIXJLAAQT-NSHDSACASA-N 236.271 1.369 0 40 BDAB CNc1nc([C@@H]2CCCNC2)cn2cccc12 205689052 FOCZHMZMIOTCCL-SNVBAGLBSA-N 230.315 1.843 0 40 BDAB Cc1nc([C@H]2CCCN2)cc(N2CCOC2=O)n1 205695378 KNWLAILGUZMBNS-SECBINFHSA-N 248.286 1.166 0 40 BDAB OCc1cc([C@@H]2CCCN2C2CCCC2)n[nH]1 205701553 XKJJUHHISNMSDL-ZDUSSCGKSA-N 235.331 1.982 0 40 BDAB CCCC[C@@H](CC)C(=O)NC[C@@H](C)O 1693457 BFYAMTOQFROPDF-NXEZZACHSA-N 201.310 1.700 0 40 BDAB O=C(O)[C@@H]1CC[C@@H](C(=O)Nc2nccs2)C1 225528373 NNIRDXDNHWLQLV-RNFRBKRXSA-N 240.284 1.583 0 40 BDAB c1ccc(-n2cnnn2)c(OC[C@H]2CCCO2)c1 15081608 RNRBUNQALDPXMM-SNVBAGLBSA-N 246.270 1.220 0 40 BDAB O=C1Nc2ccccc2CN2C(=O)CC[C@@H]12 28956380 QIXZDVWCHNNMDZ-JTQLQIEISA-N 216.240 1.130 0 40 BDAB C[C@H](NC(=O)N[C@H](C)c1ccccc1)C(=O)O 5156219 WPDVZLRFHGYRGS-BDAKNGLRSA-N 236.271 1.520 0 40 BDAB C[C@H]1CN(Cc2nnc(-c3ccco3)o2)CCO1 40479415 ILZHDFXFZQSJHF-VIFPVBQESA-N 249.270 1.550 0 40 BDAB C[C@@H]1CN(CCOc2ccccc2F)CCO1 40479455 ULJBBWSIUZKTTG-LLVKDONJSA-N 239.290 1.925 0 40 BDAB Nc1cc(F)ccc1OC[C@@H]1CCCO1 2538776 POQZTKZHKXLVCS-VIFPVBQESA-N 211.236 1.966 0 40 BDAB in-vitro O=C(Nc1nnc(-c2cccnc2)s1)C1CC1 412249 IKLDKSDFAXOPIB-UHFFFAOYSA-N 246.295 1.949 0 40 BDAB O=C(CCC1CCCCC1)NN1CCOCC1 1466487 QGAGBEZLQKSKPX-UHFFFAOYSA-N 240.347 1.710 0 40 BDAB O=C1NCCN[C@@H]1c1ccccc1Cl 51924951 RBIFYBXGMSLFTG-SECBINFHSA-N 210.664 1.101 0 40 BDAB in-vitro Cn1nccc1CNCc1ccc(F)cc1 2536107 MVNSPOFHAAFWFK-UHFFFAOYSA-N 219.263 1.849 0 40 BDAB Cc1csc(NC(=O)c2ccnn2C)n1 2746892 LILUXOCTFUVKIV-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB CN1C(=O)N/C(=C\c2ccccc2)C1=O 3846986 BEGSBPSAQBFPMO-CLFYSBASSA-N 202.213 1.209 0 40 BDAB NNCCc1ccccc1C(F)(F)F 57492180 JVUTZTQOZQUHPY-UHFFFAOYSA-N 204.195 1.711 0 40 BDAB O=C(O)Cn1sc(=O)c2ccccc21 11920078 RMUQBPKTERUXJS-UHFFFAOYSA-N 209.226 1.148 0 40 BDAB in-vitro CN(C)C(=O)[C@]12CC[C@@H](C[C@H]1O)C2(C)C 103697824 YAPLRDQFBJRLLP-SBMIAAHKSA-N 211.305 1.262 0 40 BDAB CN1C(=O)C2(CCNCC2)c2cc(F)ccc21 104998227 QVBYLCAPEDLNKN-UHFFFAOYSA-N 234.274 1.423 0 40 BDAB CC1CCN(c2ccc(C(N)=O)cc2N)CC1 608425 OZSYGDZVJPSVRF-UHFFFAOYSA-N 233.315 1.604 0 40 BDAB COCC(=O)N(Cc1cccnc1)C1CC1 42604485 JDEVZLFTPBHTHM-UHFFFAOYSA-N 220.272 1.219 0 40 BDAB COC(=O)c1nc2ccc(O)cc2s1 34468092 IWSSOCLICUPGAB-UHFFFAOYSA-N 209.226 1.789 0 40 BDAB Cc1cccc(-n2cc(C(C)(C)O)nn2)c1 72155701 NHNXNBNDZOUTNP-UHFFFAOYSA-N 217.272 1.803 0 40 BDAB CN(C)CC[C@H]1Cc2ccccc2C1=O 34534977 XJKFCKOAHVBKLL-NSHDSACASA-N 203.285 1.993 0 40 BDAB in-vitro COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O 28537414 UDDKTZFKFIZQAW-XNHDODSBSA-N 246.262 1.516 0 40 BDAB biogenic,in-vitro CNCc1cc(-c2cnn(C)c2C)on1 26545467 VJEPNDRCBXKLCU-UHFFFAOYSA-N 206.249 1.103 0 40 BDAB c1ccc(-c2noc([C@H]3CCNC3)n2)cc1 62119559 UIPZDAZQRBNIGB-JTQLQIEISA-N 215.256 1.814 0 40 BDAB O=C(Nc1cccnc1)[C@H]1N[C@H]2CC[C@H]1C2 107260968 UHKMCVGMMRIAEK-QXEWZRGKSA-N 217.272 1.161 0 40 BDAB Cc1ccoc1C(=O)N[C@@H](C)[C@@H]1CCCO1 27885132 PQLVSMUDSHPINF-UWVGGRQHSA-N 223.272 1.885 0 40 BDAB CC[C@H](C)c1ccccc1OC[C@@H](O)CN 2454834 DNRVVNWLPSBPDV-QWRGUYRKSA-N 223.316 1.899 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1 3881187 ITKCGEBAAOLKSC-NSHDSACASA-N 233.267 1.684 0 40 BDAB CN(Cc1cccs1)C(=O)c1ccc(=O)[nH]c1 13523181 JVQISPFQEAPEIP-UHFFFAOYSA-N 248.307 1.709 0 40 BDAB Nc1nncc(-c2ccc(Cl)cc2)n1 4298974 IPZNMPRJRFYAJB-UHFFFAOYSA-N 206.636 1.774 0 40 BDAB in-vitro C[C@H](O)[C@H]1CCCCN1Cc1cccnc1 69814873 PSGAHSBNYBHBII-WCQYABFASA-N 220.316 1.817 0 40 BDAB CCOCCCO[C@H](CN)Cc1ccccc1 14628620 VSICIGKEHOHMAM-AWEZNQCLSA-N 237.343 2.000 0 40 BDAB Cc1cc(NC(=O)[C@H](C)N2CCCC2)no1 4968575 AEUVXFZQPOXKPK-VIFPVBQESA-N 223.276 1.406 0 40 BDAB COc1cc2c(cc1OC)CN(CCN)CC2 19388579 NXFATFFJLNTYJM-UHFFFAOYSA-N 236.315 1.021 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2cnc(C(=O)O)cn2)C1 71181883 FPFVWVGVNYCUMA-RKDXNWHRSA-N 235.287 1.657 0 40 BDAB O=C(O)c1ccc(NC(=O)C2CC2)s1 9256643 DGZWPZIMGXXBLC-UHFFFAOYSA-N 211.242 1.795 0 40 BDAB in-vitro CN(C)c1nccc([C@H]2CCCNC2)n1 19686318 WJUWVISKOPKFKG-VIFPVBQESA-N 206.293 1.010 0 40 BDAB CO[C@@H](C)C(=O)Nc1ccc(O)cc1F 97082206 OLJIHKXGMXFNJT-LURJTMIESA-N 213.208 1.505 0 40 BDAB COc1ccc(COCc2ncc[nH]2)cn1 97037548 XUPRBEOPAQYYDE-UHFFFAOYSA-N 219.244 1.530 0 40 BDAB CC(C)OC(=O)CNC(=O)C(C)(C)C 71881733 UJRDEHZATFSQKZ-UHFFFAOYSA-N 201.266 1.100 0 40 BDAB CCCCc1nc(Cn2cncn2)no1 71916174 HYVULQMYOQFPOX-UHFFFAOYSA-N 207.237 1.052 0 40 BDAB NC(=O)c1ccc(NC(=O)C2=CCCC2)cn1 95441834 YDSHWQHFFGGHFF-UHFFFAOYSA-N 231.255 1.229 0 40 BDAB O=C(O)c1cncc(C(F)(F)F)c1O 98095817 PXRMFIMXJCWETR-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB in-vitro CC(=O)NCc1cc(Cl)c2c(c1)OCCO2 73926176 KPEFWDCHSQTUFZ-UHFFFAOYSA-N 241.674 1.747 0 40 BDAB CCOC(=O)c1cnn(-c2nccs2)c1N 88613654 REXGBNCZFZQRSW-UHFFFAOYSA-N 238.272 1.088 0 40 BDAB in-vitro CN(C[C@H]1CCNC1)C(=O)OCc1ccccc1 79017051 XPQDOUKRHNPOQO-ZDUSSCGKSA-N 248.326 1.865 0 40 BDAB in-vitro CCOC(=O)c1c(N)c2ccccc2[nH]c1=O 26543660 MDHVIXDDDMWVGT-UHFFFAOYSA-N 232.239 1.287 0 40 BDAB COC(=O)c1ccc2c(c1)N(C)C(=O)[C@H](C)O2 22995899 ZZAIAYHRONJKNN-ZETCQYMHSA-N 235.239 1.217 0 40 BDAB CN1C[C@@H]2CCN(C(=O)C3CC(F)(F)C3)[C@@H]2C1 644810730 JEZMRBNRGAETPX-WCBMZHEXSA-N 244.285 1.194 0 40 BDAB c1cc(CN2CCOC3(CCNCC3)C2)co1 306140483 UUSJJLXTCBTDKB-UHFFFAOYSA-N 236.315 1.234 0 40 BDAB CCCC(=O)NCc1cc2n(n1)CCCO2 554874104 AKVZIZPPSRPFBO-UHFFFAOYSA-N 223.276 1.082 0 40 BDAB CC[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCN1 39952371 IPOCODHHXHIVBG-CYBMUJFWSA-N 248.326 1.569 0 40 BDAB CC1CCN([C@@H](CN)C(F)(F)F)CC1 37169431 DTCJUNNHIRLILO-QMMMGPOBSA-N 210.243 1.608 0 40 BDAB O=C1C(O)=C(c2ccc(O)cc2)[C@@H]2CCCN12 38247153 KFPFLSSRTQAZQF-JTQLQIEISA-N 231.251 1.666 0 40 BDAB Cc1ncc(-c2noc(-c3coc(C)n3)n2)cn1 216620074 OHHSTTARPLZELR-UHFFFAOYSA-N 243.226 1.798 0 40 BDAB C[C@H](c1ccccn1)N1CCCC[C@@H]1CO 72203956 TZMPUWQLONXYTH-VXGBXAGGSA-N 220.316 1.989 0 40 BDAB Cc1nc(NC(=O)[C@H]2CCCC23CC3)n[nH]1 528414664 SBCLPMKMFATEBT-MRVPVSSYSA-N 220.276 1.632 0 40 BDAB COC(=O)CC[C@]1(OC)CC[C@H](OC)O1 217480408 ZYGXMEBLDCUMTB-NXEZZACHSA-N 218.249 1.065 0 40 BDAB Cc1nc2cc(C(=O)NC3CC3)ccc2n1C 74957276 WHQASGLRGYPLSJ-UHFFFAOYSA-N 229.283 1.774 0 40 BDAB O=C(C1CCC1)N1CCC(c2ccncn2)CC1 72187730 VOOJQKZYAQPVGW-UHFFFAOYSA-N 245.326 1.983 0 40 BDAB CC[C@H](N)[C@@H](C)NC(=O)OC(C)(C)C 72208902 STQXVGTXOOQFKZ-SFYZADRCSA-N 202.298 1.637 0 40 BDAB CC(C)N1CCN(c2ccc(C=O)cn2)CC1 72225604 ZQCSNNVOYXJKEU-UHFFFAOYSA-N 233.315 1.425 0 40 BDAB Cc1cc(NC(=O)NCC(F)(F)F)no1 2300104 XSENVVBEGYELHX-UHFFFAOYSA-N 223.154 1.667 0 40 BDAB COc1cccc2sc(NC(N)=O)nc12 45236095 PPBOQWJWGPQHDD-UHFFFAOYSA-N 223.257 1.796 0 40 BDAB Clc1ncnc(N2CCCCCC2)n1 49474254 OFQOXMUHGDCCFK-UHFFFAOYSA-N 212.684 1.905 0 40 BDAB CCOc1ccccc1C(=O)N(C)OC 47219225 WZYDYFGJEOKAOL-UHFFFAOYSA-N 209.245 1.719 0 40 BDAB COC(=O)c1nc(C(F)(F)F)cs1 40435374 BQJHXOYYMRJRKL-UHFFFAOYSA-N 211.164 1.949 0 40 BDAB O=C(O)Cc1cn2cc(Cl)sc2n1 40457358 SRNJGYWMFKXAGT-UHFFFAOYSA-N 216.649 1.676 0 40 BDAB Cc1ccc([C@H]2CCN[C@H]2C(=O)O)cc1 83985831 ROAUUQRQVSCSAZ-GHMZBOCLSA-N 205.257 1.525 0 40 BDAB Nc1nn(CCF)cc1Br 87775430 IHKMGDCBVRNTEP-UHFFFAOYSA-N 208.034 1.197 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1ccc(Cl)cc1 96526047 YZXKRKDHOQOFIU-UWVGGRQHSA-N 224.691 1.571 0 40 BDAB Cc1ncc([C@H](CN)N2CCCCCC2)cn1 96511157 CKCHUNQZNUQXDU-ZDUSSCGKSA-N 234.347 1.661 0 40 BDAB CN1C[C@@H]2CN(CCO)C[C@H]2c2ccccc21 96251749 IZFGAEKZFDWYBP-DGCLKSJQSA-N 232.327 1.144 0 40 BDAB CC(C)(C)OC(=O)NCc1cc(N)ccn1 95642096 VGVMVUMICQYSJZ-UHFFFAOYSA-N 223.276 1.689 0 40 BDAB O=C(O)C1(F)CCC2(CC1)OCCO2 238681036 KQHDASSDPZWSBF-UHFFFAOYSA-N 204.197 1.096 0 40 BDAB O=C(O)c1nnc2cc(Br)ccn12 98213729 VNFUVTRWQVNKQY-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB c1ccc(CN2CCC[C@H]3CNC[C@@H]32)cc1 98181504 ONQYKAILSLKZLP-KBPBESRZSA-N 216.328 1.870 0 40 BDAB CN[C@H]1CCN(C(=O)c2cc(C)ccc2F)C1 96482488 BMVYHZMGLCYGGO-JTQLQIEISA-N 236.290 1.568 0 40 BDAB O=Cc1ccc(Br)nc1C(=O)O 230489161 IEHPCIUSHZKXMO-UHFFFAOYSA-N 230.017 1.355 0 40 BDAB CC[C@H]([C@H](O)c1cccc(N)c1)S(C)(=O)=O 96519481 ICYLUXFYFQZOBA-GHMZBOCLSA-N 243.328 1.125 0 40 BDAB CC(=O)N1NC(=O)C[C@@H](C)[C@@H]1c1ccc(N)cc1 90629138 IBFVIPGCWFTIIL-AMIZOPFISA-N 247.298 1.229 0 40 BDAB COc1ncnc2c1ccc(=O)n2C1CC1 253400835 MACHTJNCZBUZLF-UHFFFAOYSA-N 217.228 1.135 0 40 BDAB CNc1nn(-c2cccc(C)c2)nc1C(=O)O 256047303 LTXJOKNACJLNQZ-UHFFFAOYSA-N 232.243 1.316 0 40 BDAB COCC(=O)c1ccc(C(=O)OC)cc1 261328799 SGTSPUJDDBPSAU-UHFFFAOYSA-N 208.213 1.302 0 40 BDAB O=C(Nc1ccccc1F)N1CC[C@@H](O)C1 61706590 GWIGQTNEERXVIY-MRVPVSSYSA-N 224.235 1.424 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2C(=O)O 575440800 GMGUVTWUHZJSAF-XHNCKOQMSA-N 241.287 1.717 0 40 BDAB Cc1ncc(CN2CC[C@@H](N)[C@H](C)C2)s1 49714040 FLXPPMPDOUJTDI-LDYMZIIASA-N 225.361 1.621 0 40 BDAB in-vitro C[C@H](NC1(CN)CCOCC1)c1ccccc1 68590659 SJSHDLFGAZOKEL-LBPRGKRZSA-N 234.343 1.845 0 40 BDAB in-vitro CC1CCC(NC(=O)CN2CCCC2)CC1 32668119 QYHXRYMPLYXESD-UHFFFAOYSA-N 224.348 1.777 0 40 BDAB O=C(NCc1c(F)cccc1F)[C@H]1CCCO1 1888856814 QBDYIIJDSPEOST-LLVKDONJSA-N 241.237 1.760 0 40 BDAB CCOC(=O)CCC(=O)c1ccc(N)cc1 1652303 ZFHSICJRFPJEIS-UHFFFAOYSA-N 221.256 1.795 0 40 BDAB in-vitro C/C=C/[C@@H]1Nn2c(nnc2-c2cccnc2)S1 3843137 LCGHOWNISHQZCQ-HDMKULJXSA-N 245.311 1.892 0 40 BDAB C[C@@H]1[C@@H](N)C[C@@]12CCN(C(=O)OC(C)(C)C)C2 575447735 OZBPPLSPNITORM-GBIKHYSHSA-N 240.347 1.981 0 40 BDAB CC(C)c1nnc(O)n1C[C@@H]1CCCO1 585651235 LOQVAZYZZBGBML-QMMMGPOBSA-N 211.265 1.286 0 40 BDAB Cc1nccn1[C@H]1CCN(CC(F)(F)F)C1=O 111198079 ZAAMZFNCVYWXJH-QMMMGPOBSA-N 247.220 1.527 0 40 BDAB O=C(O)C1CCN(C(=O)c2ccoc2)CC1 20281591 TTXZODPRVFRDKB-UHFFFAOYSA-N 223.228 1.216 0 40 BDAB in-vitro N=c1cc(-c2nc(C3CC3)cs2)[nH][nH]1 1857794009 SPNWIWQXKOFXBM-UHFFFAOYSA-N 206.274 1.823 0 40 BDAB CCOC(=O)c1cnn(-c2cc(C)ccn2)c1N 11568481 DSCCSTAVKURCLB-UHFFFAOYSA-N 246.270 1.335 0 40 BDAB in-vitro COc1ccc(C[C@@H]2CCCN[C@H]2C(=O)O)cc1 1563683 XUEGLYQRZTXZJX-WCQYABFASA-N 249.310 1.691 0 40 BDAB Cc1cc(O)n(Cc2ccccc2)c(=O)c1 1730266 CIERRKPTQQYRON-UHFFFAOYSA-N 215.252 1.911 0 40 BDAB CCCCS(=O)(=O)C[C@H](O)c1ccccc1 1737052 XUIVJJXZUYRRQH-LBPRGKRZSA-N 242.340 1.935 0 40 BDAB N[C@H](CC(=O)O)c1c[nH]c2ccccc12 2597518 VCQANZIIRHWOIU-SECBINFHSA-N 204.229 1.642 0 40 BDAB N[C@H](CC(=O)O)c1ccc2c(c1)CCO2 2597549 UMNOWHBATDPZOA-SECBINFHSA-N 207.229 1.096 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](N)C2)cc1F 41028277 QSQFMXMPZNRLNR-NSHDSACASA-N 236.290 1.697 0 40 BDAB Cc1ccccc1NC(=O)[C@@H](N)C(C)C 11958539 XEIFIFMRWBJMED-NSHDSACASA-N 206.289 1.917 0 40 BDAB Cc1cc(NC(=O)N[C@H](C)[C@@H]2CCCO2)no1 32779600 BUNFCOZXGZIMMK-BDAKNGLRSA-N 239.275 1.672 0 40 BDAB Cc1ccc(Nc2nnc(C)c(=O)[nH]2)cc1O 11990578 ZHZFLDPSDFKDNF-UHFFFAOYSA-N 232.243 1.231 0 40 BDAB CC(=O)[C@H]1C(=O)Nc2ccccc2[C@H]1C 6523931 DNMLKCYZXUXTBP-HQJQHLMTSA-N 203.241 1.947 0 40 BDAB CS(=O)(=O)Oc1cccc(CCC(=O)O)c1 52508205 MEKNOMNMKJBSKQ-UHFFFAOYSA-N 244.268 1.042 0 40 BDAB O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 8681774 ZSBXGIUJOOQZMP-ABHRYQDASA-N 248.370 1.872 0 40 BDAB biogenic Cc1nc(C)c(Cc2ccc(C(=O)O)o2)c(O)n1 8728916 IVPLTXPJYYAZBQ-UHFFFAOYSA-N 248.238 1.681 0 40 BDAB Oc1n[nH]c2nccc(C(F)(F)F)c12 52508062 CDDDQKFLGSXJBO-UHFFFAOYSA-N 203.123 1.682 0 40 BDAB CN(C)c1nccnc1[C@H]1CCCNC1 19686761 KMKNQPHBGIQUGD-VIFPVBQESA-N 206.293 1.010 0 40 BDAB COc1ccc(N(C)C(=O)CCN)cc1OC 20262347 IUOPHTXPAWNJDP-UHFFFAOYSA-N 238.287 1.015 0 40 BDAB Brc1cccnc1O[C@H]1CCNC1 51868694 UOWDFHPJLSADJC-ZETCQYMHSA-N 243.104 1.585 0 40 BDAB Cn1cnnc1SCn1nnc2ccccc21 9667812 ZVMSSMNSZRTMDQ-UHFFFAOYSA-N 246.299 1.310 0 40 BDAB c1cc(CNCCNCc2ccncc2)ccn1 22938667 YZKCSOHHNKRNQL-UHFFFAOYSA-N 242.326 1.356 0 40 BDAB Cc1cc(C(=O)NC[C@@H](C)N2CCCC2)no1 42506543 QJYZVGRYNLPLGX-SECBINFHSA-N 237.303 1.197 0 40 BDAB O=C(O)C1CCC(NC(=O)C2CC2)CC1 37472008 XPLDBTPGLAZMTR-UHFFFAOYSA-N 211.261 1.156 0 40 BDAB in-vitro FC(F)(F)c1ccc(O[C@@H]2CCNC2)nc1 42783027 PUDPLGBLONPBJE-MRVPVSSYSA-N 232.205 1.841 0 40 BDAB in-vitro CC(=O)c1c[nH]c(C(=O)Nc2nccs2)c1 24577969 UNXGVCVSRSBHKL-UHFFFAOYSA-N 235.268 1.926 0 40 BDAB O=C1CCCC(=O)N1Cc1ccccc1 3111335 RBEFUDUPGFNSIZ-UHFFFAOYSA-N 203.241 1.726 0 40 BDAB in-vitro O=C(O)c1ccnn1-c1ccccc1F 106885960 LTLOYTPOUDIJCE-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CN(C)C(=O)c1cc2ccccc2n1C 1644746 FFPMDOBINLVYET-UHFFFAOYSA-N 202.257 1.880 0 40 BDAB O=C(Nc1cn[nH]c1)c1cc(F)ccc1F 35237710 DHCRCQXETMGKTQ-UHFFFAOYSA-N 223.182 1.940 0 40 BDAB CC(C)OC(=O)[C@@H]1[C@@H]2C[C@@](C)(C[C@H]1C)OC2=O 100744604 ATRYNTYJVRXRKI-KEPMVKOISA-N 240.299 1.916 0 40 BDAB CC[C@H](C(=O)O)N(C)CC[C@@H]1CCCCN1C 44620187 SBMAMAJQSPFQOX-NWDGAFQWSA-N 242.363 1.656 0 40 BDAB O=C(CN1CCCCCC1=O)NC1CCCC1 48090430 GTPXPSCODLLMIS-UHFFFAOYSA-N 238.331 1.448 0 40 BDAB Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1 36379820 SQRRUHFHYXAIAF-UHFFFAOYSA-N 218.212 1.172 0 40 BDAB in-vitro C[C@@H]1CCCC[C@H]1NC(=O)Cn1ccnc1 10809467 UGXOULSXACTTNB-GHMZBOCLSA-N 221.304 1.578 0 40 BDAB COC(=O)c1ccc(OCC(=O)NC2CC2)cc1 3377668 MTIDMCCESZCGFW-UHFFFAOYSA-N 249.266 1.131 0 40 BDAB COC(=O)[C@H](NCC1CC1)c1ccsc1 37967818 QYOQLWFPCIBUBI-SNVBAGLBSA-N 225.313 1.962 0 40 BDAB c1nc2n(n1)C[C@H](NCc1ccsc1)CC2 69571200 HRKOACDLFZIZOR-SNVBAGLBSA-N 234.328 1.444 0 40 BDAB CC(C)(C)c1n[nH]cc1CNCCn1ccnc1 48707810 KWXMFQXWJCCINF-UHFFFAOYSA-N 247.346 1.694 0 40 BDAB CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N1O[C@]13C2 4202595 GBBJBUGPGFNISJ-KAHWVJTKSA-N 229.301 1.100 0 40 BDAB O=c1c2cc(O)ccc2nc2n1CCCCC2 8764991 RWHDOCZLCCUVGR-UHFFFAOYSA-N 230.267 1.829 0 40 BDAB biogenic CC(C)Cn1cc(NCc2cnnn2C)cn1 90199814 MAVDBDGURJPALI-UHFFFAOYSA-N 234.307 1.280 0 40 BDAB CC(C)CCNS(=O)(=O)c1ccc(N)cc1 19388669 RHQIZSFKTPJDLA-UHFFFAOYSA-N 242.344 1.593 0 40 BDAB N[C@@H](Cc1ccccc1)C(=O)N1CCCCCC1 19438315 IOJCWKJNLPDBKG-AWEZNQCLSA-N 246.354 1.959 0 40 BDAB CC(C)C[C@@H](N)C(=O)N1CCCCCC1 19430867 OHNLKIUIFXVJHL-LLVKDONJSA-N 212.337 1.762 0 40 BDAB Cc1c(Cl)c(C(F)F)nn1CCO 408717773 TXKOEVGCWIYLNR-UHFFFAOYSA-N 210.611 1.775 0 40 BDAB COC(=O)C[C@H]1CCc2cc(O)ccc21 71623939 NQOXEXXDMBLLTO-SECBINFHSA-N 206.241 1.985 0 40 BDAB in-vitro C/C=C/C=C/C(=O)N(C)[C@H]1CCCN(C)C1 96423482 KOFPGFZEZDFXMP-OUKFFORSSA-N 222.332 1.671 0 40 BDAB Cc1cccc(C[C@@H](C(=O)O)N2CCOCC2)c1 41302954 HEWRFYKHDVKDHS-ZDUSSCGKSA-N 249.310 1.323 0 40 BDAB c1cnc(N[C@H]2CCN3CCC[C@@H]3C2)cn1 97159075 ANAZDIGVXWZBJE-WDEREUQCSA-N 218.304 1.515 0 40 BDAB Cn1nc(N)cc1COc1ccccc1 72336339 PBRKYMNBYGUBTM-UHFFFAOYSA-N 203.245 1.581 0 40 BDAB CCC(CC)CNC[C@](C)(O)c1cnn(C)c1 95434042 UDFGSJYKIRLPJN-ZDUSSCGKSA-N 239.363 1.653 0 40 BDAB OCc1cc(Br)ncc1F 85224847 KQMVUTPTMBNBQL-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB O=C(O)c1cc(OCC2CCC2)ncn1 98214108 QZIRCWUNRXDQRA-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB CCCCNC(=O)NCC1([C@@H](O)C(C)C)CC1 95986543 NQOGXDXUCOKUNZ-NSHDSACASA-N 242.363 1.883 0 40 BDAB Cc1ccc(NCC(=O)NC2CC2)c(F)c1 9995557 JQAVKVAJIZNMIM-UHFFFAOYSA-N 222.263 1.825 0 40 BDAB C[C@]1(C(=O)NC2CC2)CC(c2ccccc2)=NO1 64555318 XXYVWVBMFUJNTK-CQSZACIVSA-N 244.294 1.848 0 40 BDAB CCN(C)C(=O)COc1ccc(C=O)cc1 37208297 ZUCXIIAQYILGFV-UHFFFAOYSA-N 221.256 1.356 0 40 BDAB CC[C@H](CO)NCc1cc(C)ccc1OC 35161777 TUCWXCFIOYSXAN-GFCCVEGCSA-N 223.316 1.864 0 40 BDAB COc1ccc(N)cc1OCC(F)F 37755389 BQGIVIDTPZKMFC-UHFFFAOYSA-N 203.188 1.921 0 40 BDAB Cc1nc(N2CCN(C)CC2)ccc1[C@@H](C)N 72224652 RBXHIDKSPWAVQX-SNVBAGLBSA-N 234.347 1.162 0 40 BDAB O=C(CC1CCCC1)N1CCC[C@H](O)C1 37854304 YSTOQIGJFHGSRD-NSHDSACASA-N 211.305 1.550 0 40 BDAB CCOCCO[C@@H]1CN[C@H](CC(C)C)C1 217862737 RXMBQUIOYOLZGS-NEPJUHHUSA-N 215.337 1.816 0 40 BDAB CCN1CCC[C@@H]1CNC[C@H](O)c1ccccc1 34118495 LAXHKLZXVYCQDQ-CABCVRRESA-N 248.370 1.794 0 40 BDAB Cc1cc(Br)c(F)c(C(N)=O)c1 75915032 HUAHYBZBHGOZHJ-UHFFFAOYSA-N 232.052 1.996 0 40 BDAB O=C(NCCc1ccccc1F)[C@@H]1CCCO1 36396233 IYFNAKWRXHZWOS-LBPRGKRZSA-N 237.274 1.663 0 40 BDAB Cn1c(=O)cc(CCO)c2ccccc21 39121524 DQPHQQYRMCMEGI-UHFFFAOYSA-N 203.241 1.073 0 40 BDAB CCC(=O)N1CCCC[C@@H]1c1cc(CO)[nH]n1 72383280 QDNCQOAFTPKORA-LLVKDONJSA-N 237.303 1.366 0 40 BDAB CCN1CCN(c2ncc([C@H](C)O)cc2C)CC1 72222586 ZSUVPGWMEVXJLL-LBPRGKRZSA-N 249.358 1.585 0 40 BDAB CCC/C=C1\OC(=O)C2=C1CC[C@@H](O)[C@H]2OC 40935057 XJEUNELMMQEXLN-QXRLNBLDSA-N 238.283 1.694 0 40 BDAB biogenic,in-vitro CCCn1c(=O)ccc2c(NCC)ncnc21 225549229 MBBJUZGSTNBFIF-UHFFFAOYSA-N 232.287 1.633 0 40 BDAB CCCNC(=S)Nc1ncccc1OC 225373650 BHFFXPZCVINGKZ-UHFFFAOYSA-N 225.317 1.787 0 40 BDAB O=C(O)c1cc(=O)[nH]c(COc2ccccc2)n1 49470106 WDNVQKSKAYJOMX-UHFFFAOYSA-N 246.222 1.047 0 40 BDAB N[C@@H](CC(=O)O)c1c(Cl)cncc1Cl 44217059 LJBNEMPXFPBBFI-LURJTMIESA-N 235.070 1.863 0 40 BDAB O=C(O)[C@@H]1C(=O)NC[C@H]1c1cccc(Cl)c1 83134256 XBZZWEMMKZOUDC-IUCAKERBSA-N 239.658 1.254 0 40 BDAB CC(=O)Cn1ccc(=O)c2cc(C)ccc21 40164141 FMXRAZFCCJOFQT-UHFFFAOYSA-N 215.252 1.899 0 40 BDAB COC[C@@H](C)NCCN1CCCCC1 49799942 GCVOCRZMMIDWMK-LLVKDONJSA-N 200.326 1.097 0 40 BDAB CCc1ccc(CC(=O)N2CCN(C)CC2)cc1 224058165 VJJPXMJTCOCJOL-UHFFFAOYSA-N 246.354 1.566 0 40 BDAB CCOc1c(/C=C\C(N)=O)cccc1OC 44261915 MZJFVXOIACJHTN-FPLPWBNLSA-N 221.256 1.592 0 40 BDAB CN(C)C(=O)CCOc1nn(C)c2ccccc12 226865086 HVSGVJMKBZAKNC-UHFFFAOYSA-N 247.298 1.430 0 40 BDAB OCC1(Oc2ccc3c(c2)OCO3)CC1 96511789 WPEGFLIOMXBAKK-UHFFFAOYSA-N 208.213 1.319 0 40 BDAB Cc1n[nH]c([C@@H](N)c2ccc(F)cc2)n1 95533235 PYXKHRKHODNTCW-VIFPVBQESA-N 206.224 1.300 0 40 BDAB CS(=O)(=O)Cc1c(N)ccc2[nH]ccc12 96532849 YATFFWYDAYNHEL-UHFFFAOYSA-N 224.285 1.295 0 40 BDAB C[C@@]12OCCN1C[C@H](COc1ccccc1)O2 90375423 YOTZQQWDFSJCEY-OLZOCXBDSA-N 235.283 1.470 0 40 BDAB CC(C)CN1CCC(=O)Nc2cnccc21 96510699 RBSRRHHAYYGQLV-UHFFFAOYSA-N 219.288 1.886 0 40 BDAB O=C1c2ccc(F)cc2CN1[C@@H]1CCCNC1 98213937 SHRASXSCNDUODQ-LLVKDONJSA-N 234.274 1.534 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1ccccc1F 96519418 QZTRRKZIVKDVDX-GZMMTYOYSA-N 246.303 1.682 0 40 BDAB COC(=O)CCc1nnc2n1CCCCC2 96509942 RSIBGJKVMRAYLV-UHFFFAOYSA-N 223.276 1.110 0 40 BDAB Cn1ncc(C(=O)O)c1OCC(C)(C)C 252487439 HWDKILSSZICWEW-UHFFFAOYSA-N 212.249 1.543 0 40 BDAB CCn1ccc(CNc2c(C)cnn2C)n1 256051532 JNBRBOMDSSFARF-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CN1CCN(CC2CC(C)(C)C2)[C@@H](CO)C1 639866434 DWRAAAIFJFPWRX-GFCCVEGCSA-N 226.364 1.031 0 40 BDAB CC1(C)[C@@H](N)CN1C(=O)OCc1ccccc1 710676218 VMPUKEZAAKSLSX-NSHDSACASA-N 234.299 1.745 0 40 BDAB NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 48405540 QRXWHFKQNJDTMK-UHFFFAOYSA-N 245.257 1.599 0 40 BDAB O=C(O)C(F)(F)[C@H](O)c1cccs1 52266508 DEQCOMAGLJGNSY-RXMQYKEDSA-N 208.185 1.501 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1O)c1ccc(F)cc1F 16385268 GOCUATITLWHLSV-GHMZBOCLSA-N 241.237 1.608 0 40 BDAB O=[S@](c1cnc(Cl)cn1)C(F)(F)F 71792918 SPLGTWXOTBUKEE-ZDUSSCGKSA-N 230.598 1.757 0 40 BDAB CNc1ccc2nnc(C(F)(F)F)n2n1 1060829 SYDWWUKCKAEQHA-UHFFFAOYSA-N 217.154 1.185 0 40 BDAB O=C(O)c1csc(NC(=O)[C@@H]2CCOC2)c1 191362385 MTIRNBNQFIRWKQ-ZCFIWIBFSA-N 241.268 1.421 0 40 BDAB CC[C@@H](N[C@@H](C)c1ccc(F)cc1F)C(N)=O 79029481 ONJBGZVEMLQRBU-WRWORJQWSA-N 242.269 1.879 0 40 BDAB O=C(O)c1nn(-c2ccccc2)c2c1COC2 212244059 ZZZZDZVVQZMMKE-UHFFFAOYSA-N 230.223 1.601 0 40 BDAB CC(C)(C)OC(=O)NCC1(CN)CCOCC1 211918164 BXLHUGQTXKYUPR-UHFFFAOYSA-N 244.335 1.267 0 40 BDAB c1ccc(CN2CCNC[C@@]23CCOC3)cc1 306575465 JEIMPQODHFANLF-CQSZACIVSA-N 232.327 1.251 0 40 BDAB c1cnc2c(c1)C[C@]1(CN3CCC1CC3)O2 113684442 OCKIPDMKGPYYJS-CYBMUJFWSA-N 216.284 1.481 0 40 BDAB COc1ccc(Cn2ncc(C)c2N)cc1OC 20579154 DUJSJYBDDFYHFN-UHFFFAOYSA-N 247.298 1.839 0 40 BDAB in-vitro Cn1nccc1-c1ccc(CNC(=O)C2CC2)o1 1888860140 JQGLHRCKISUDSD-UHFFFAOYSA-N 245.282 1.706 0 40 BDAB NC[C@@H]1[C@@H]2CN(Cc3cccc(Cl)c3)C[C@@H]21 247634472 DADZZUVKEHQCEL-CLLJXQQHSA-N 236.746 1.977 0 40 BDAB CC(=O)Cn1cnc2ccc(Cl)cc2c1=O 5084486 MWDHXONLNFIIFU-UHFFFAOYSA-N 236.658 1.639 0 40 BDAB CCCCCc1c(O)nc2n(c1=O)CCS2 13591784 KMJCGBWHVTUMQH-UHFFFAOYSA-N 240.328 1.787 0 40 BDAB CCC(=O)N1CCN(c2cccc(OC)c2)CC1 16602627 DSBCPZLJKVWPEK-UHFFFAOYSA-N 248.326 1.754 0 40 BDAB C[C@@]12CCN(CC3CC3)[C@@H]1CCCCC(=O)N2 19695468 ZKJVMRGETFDCJU-TZMCWYRMSA-N 236.359 1.920 0 40 BDAB CONC(=O)c1ncoc1-c1ccc(F)cc1 153406784 QIOASCPFATVHKK-UHFFFAOYSA-N 236.202 1.772 0 40 BDAB C[C@H](SCS[C@H](C)C(=O)O)C(=O)O 2510198 MWRZTYMWLMGRRT-SYDPRGILSA-N 224.303 1.357 0 40 BDAB CCCCC(=O)N1CCCC[C@H]1C(=O)O 11638476 LDNAMUPJSSBDIJ-VIFPVBQESA-N 213.277 1.642 0 40 BDAB C[C@@H](NC(=O)c1nccnc1N)c1cccs1 23054976 LNXUJYYIRYFBCL-SSDOTTSWSA-N 248.311 1.611 0 40 BDAB Cc1cc(CN2C[C@H]3COC[C@H]3C2)no1 634745184 XYZFGOKXPJXOSG-AOOOYVTPSA-N 208.261 1.061 0 40 BDAB CC(C)c1nn(Cc2ccccn2)c(=O)n1C 585650680 FBBADVSDXORKPF-UHFFFAOYSA-N 232.287 1.149 0 40 BDAB Cc1noc(CN2CC[C@H](c3ccccn3)C2)n1 799197277 VKPQDMBEDGZWGZ-NSHDSACASA-N 244.298 1.763 0 40 BDAB CN1C[C@H]2CN(Cc3ccccc3)C[C@H](C1)C2=O 100042592 QKANPQSBUFNOGL-KBPBESRZSA-N 244.338 1.249 0 40 BDAB COC(=O)[C@H](C)NC(=O)c1cccnc1Cl 189933 BRYNUXPQXOMRLT-LURJTMIESA-N 242.662 1.026 0 40 BDAB CSc1ccc(NC(=O)NC[C@H](C)O)cc1 40526831 CNMYTZQWAXHQDA-QMMMGPOBSA-N 240.328 1.911 0 40 BDAB CC(C)NC(=O)[C@H]1CCCC[C@H]1C(=O)O 129835 LKHIMICNMRXHFN-DTWKUNHWSA-N 213.277 1.402 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]1CC(=O)O 2511754 TXLPFPLPMZEOQB-SSDOTTSWSA-N 215.249 1.471 0 40 BDAB CCOC(=O)CC[C@@H]1CCCC[C@H]1O 397575 CEAWEXPAEZFKNK-VHSXEESVSA-N 200.278 1.881 0 40 BDAB C[C@@]1(c2ccc(F)cc2)CC(=O)NC1=O 36928996 OUTUPNINQIXCJZ-NSHDSACASA-N 207.204 1.130 0 40 BDAB in-vitro COC(=O)Cc1cc(=O)[nH]c2ccccc12 11804094 KLDVSXHBYSMHNT-UHFFFAOYSA-N 217.224 1.244 0 40 BDAB CN(C)[C@@]12CCCCC[C@H]1S(=O)(=O)C2 1869766 ZUVUSIRWYKLPBE-NXEZZACHSA-N 217.334 1.048 0 40 BDAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(C)=O 2043882 GNJZUBXXMQSPRM-AWEZNQCLSA-N 244.294 1.804 0 40 BDAB O=c1nc(NC2CCCCCCC2)cn[nH]1 11903632 ROFLMOHZBMZPRM-UHFFFAOYSA-N 222.292 1.690 0 40 BDAB CN(Cc1cccc(F)c1)C(=O)[C@H]1CCCO1 33000161 DZCNRHVDAPPNNO-GFCCVEGCSA-N 237.274 1.963 0 40 BDAB Sc1nc2ccccc2nc1N1CCOCC1 10434975 BFUCUUYMSDTOAI-UHFFFAOYSA-N 247.323 1.755 0 40 BDAB C[C@H]1CN(C)[C@H](C)C[C@@H]1NCCCN(C)C 102761560 ZFMHJCHHDNGZAM-XQQFMLRXSA-N 227.396 1.256 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)Nc1cccnc1 46885720 UZFHGPJTUMTOEH-SNVBAGLBSA-N 245.286 1.488 0 40 BDAB CC(C)CNC(=O)C(=O)NCc1cccs1 9915016 PZMLXDKJNZMNNO-UHFFFAOYSA-N 240.328 1.137 0 40 BDAB COc1cc(C(=O)Nc2nc(C)no2)ccc1C 42703090 GGFONAONSDVVBO-UHFFFAOYSA-N 247.254 1.947 0 40 BDAB N[C@@H](Cc1ccccc1)Cc1c[nH]cn1 54788510 GSKOLHDIRSAPQQ-NSHDSACASA-N 201.273 1.522 0 40 BDAB in-vitro CC(=O)CC(=O)NC[C@H]1C[C@@H]2CC[C@@H]1C2 100937182 UBZVWTKLJJOTIE-GMTAPVOTSA-N 209.289 1.518 0 40 BDAB COc1ccc(C(=O)Nc2cnn(C)c2)cn1 25307460 XLGGQIWWBFZKJI-UHFFFAOYSA-N 232.243 1.076 0 40 BDAB C[C@H](NC(N)=O)C(=O)Nc1ccc(Cl)cc1 25378840 IJVZAXJATNECSS-LURJTMIESA-N 241.678 1.335 0 40 BDAB CC(C)CC(=O)Nc1nnc(S)s1 26421891 OYNJXYLPODAZSW-UHFFFAOYSA-N 217.319 1.811 0 40 BDAB CC(C)(C)c1cc(C(=O)O)nc2[nH][nH]c(=O)c12 100481935 PSQSJSAXCABIEI-UHFFFAOYSA-N 235.243 1.247 0 40 BDAB O=C(NCc1ccncc1)NC1CCCC1 12545974 SKMXOMYFAMJSDH-UHFFFAOYSA-N 219.288 1.823 0 40 BDAB CCCCC(=O)N1CCN(c2ncccn2)CC1 6039644 NAECKZQKEDUTSE-UHFFFAOYSA-N 248.330 1.315 0 40 BDAB CC(=O)N[C@@H](C(=O)O)c1cccc(C)c1C 82525613 BRGGSEZPDVLTJD-LLVKDONJSA-N 221.256 1.565 0 40 BDAB NCCc1c(-c2ccccc2)[nH]oc1=O 4235047 VEGIRZSHPCPZAD-UHFFFAOYSA-N 204.229 1.136 0 40 BDAB in-vitro CN1C(=O)C[C@@](C)(C(=O)O)c2cc(F)ccc21 62712464 DHOFIUGZYAUHTM-GFCCVEGCSA-N 237.230 1.535 0 40 BDAB CS(=O)(=O)c1ccc2ncnc(Cl)c2c1 96034596 MFWMHBWHCVSFIU-UHFFFAOYSA-N 242.687 1.687 0 40 BDAB in-vitro O=c1[nH]c(-c2ccon2)nc2cccc(F)c12 80624227 GEWGBEOTNKWHDE-UHFFFAOYSA-N 231.186 1.717 0 40 BDAB C[C@H](NC(=O)Nc1ccccc1)C(=O)NC1CC1 7990433 WSTFPTIVMUCIKG-VIFPVBQESA-N 247.298 1.475 0 40 BDAB COCCc1noc([C@@H]2CCCS2)n1 83911976 SKKUFNHBPBRFDZ-ZETCQYMHSA-N 214.290 1.827 0 40 BDAB COC(=O)C(C)(C)CN[C@H]1CCSC1 97108505 RZIFAMSVSRJQTH-QMMMGPOBSA-N 217.334 1.281 0 40 BDAB CNc1cc(CN(C)C)nc([C@H]2CCCCN2)n1 72343595 QFHQCUFVPKBAAL-LLVKDONJSA-N 249.362 1.395 0 40 BDAB Cc1cc(C(=O)Nc2n[nH]c(C3CCC3)n2)on1 97376649 WSMHBGZFWGYYCX-UHFFFAOYSA-N 247.258 1.621 0 40 BDAB CC(=O)N1CC[C@H](O)c2ccccc2C1 95221037 FHFPBWBQLUPNJF-LBPRGKRZSA-N 205.257 1.472 0 40 BDAB in-vitro Cc1cncc(C(=O)OCCCn2cccn2)c1 95426591 UOOSKVZZVSXFEU-UHFFFAOYSA-N 245.282 1.834 0 40 BDAB CCN1C(=O)CC[C@]2(C(=O)O)CCCC=C12 85347678 KKBXYJFENBYGBY-GFCCVEGCSA-N 223.272 1.768 0 40 BDAB CCc1noc(CSc2cnccn2)n1 74790181 XATHLRLMNWCCMW-UHFFFAOYSA-N 222.273 1.714 0 40 BDAB COC(=O)[C@@H](C)NC(=O)CC1=CCCCC1 89497007 OUBKVDRMUTZKFK-SECBINFHSA-N 225.288 1.555 0 40 BDAB NNc1ncnc2c(Br)cccc12 89800155 WGQMDPZBJPCPSG-UHFFFAOYSA-N 239.076 1.678 0 40 BDAB c1ccc(OC[C@@]23CCC[C@@H]2CNC3)nc1 306142989 XQBCKFYHRXJUJU-YPMHNXCESA-N 218.300 1.850 0 40 BDAB Nc1nc(-c2ccc3c(c2)OCO3)c[nH]1 36157464 ZBSWWBGNXOJRPS-UHFFFAOYSA-N 203.201 1.388 0 40 BDAB N[C@@H](CC(=O)O)c1cccc(F)c1F 31775983 PDSVPPFKLOHCFR-ZETCQYMHSA-N 201.172 1.439 0 40 BDAB Cc1nc([C@@H]2CCCN2c2ccncn2)no1 72357372 XFHQQOQZNCFJDY-VIFPVBQESA-N 231.259 1.510 0 40 BDAB Brc1ccncc1[C@H]1CO1 217529110 NNIJRMSSIUMOSS-SSDOTTSWSA-N 200.035 1.915 0 40 BDAB Cn1cc(CN2CC[C@H](c3cc[nH]n3)C2)cn1 72381901 MGEZGWQDGGZXPE-NSHDSACASA-N 231.303 1.133 0 40 BDAB OCCN(Cc1ccc2c(c1)OCCO2)C1CC1 79421386 WOIVAJKXFXGULF-UHFFFAOYSA-N 249.310 1.415 0 40 BDAB Cc1cc(=O)[nH]c(-c2cccc(N)c2)n1 32628044 YKEFNZSJNQANEE-UHFFFAOYSA-N 201.229 1.328 0 40 BDAB CC(C)c1cc(Cl)nc(S(C)(=O)=O)n1 72233409 LMTGIZDGGKTTST-UHFFFAOYSA-N 234.708 1.657 0 40 BDAB COc1cccc(OCc2ncc(C=O)cn2)c1 217378071 ZIODMIUTHQIBBX-UHFFFAOYSA-N 244.250 1.877 0 40 BDAB COC(=O)Cc1cn(CC2CCCCC2)nn1 504511010 IDUYNLGJIYMXLZ-UHFFFAOYSA-N 237.303 1.574 0 40 BDAB CCN(CC)c1cc(C)c(CCO)cn1 72223275 KEWQJFPBPWAZOR-UHFFFAOYSA-N 208.305 1.771 0 40 BDAB CC(C)(C)OC(=O)Nc1cccc(CCN)n1 71617382 MMUMKEOHDJZUDT-UHFFFAOYSA-N 237.303 1.930 0 40 BDAB COC(=O)c1snnc1-c1coc(C)n1 223858099 RGQZGRCENAGELU-UHFFFAOYSA-N 225.229 1.288 0 40 BDAB CCn1c(=O)c(CN)cc2ccccc21 40165806 QAJBEESDZRYYNP-UHFFFAOYSA-N 202.257 1.480 0 40 BDAB Cc1ccc(C)c(-n2ncc(C(N)=O)c2N)c1 85397841 JOHXCMIBFYVLMM-UHFFFAOYSA-N 230.271 1.170 0 40 BDAB COc1cc(OC)cc([C@@H]2CNCCO2)c1 40435102 LICGDAWBAOLRBG-LBPRGKRZSA-N 223.272 1.365 0 40 BDAB COCCNC(=O)Cc1csc(C(C)C)n1 40092802 IYMGCWYVXZNBFS-UHFFFAOYSA-N 242.344 1.572 0 40 BDAB CCOc1ccc(CCC(=O)OC)c(O)c1 85393418 ZKDLISWGELBUPL-UHFFFAOYSA-N 224.256 1.897 0 40 BDAB CCOc1ccc2c(c1)C=C(C(=O)NC)CO2 61450285 SWGAPHVCPIKDNK-UHFFFAOYSA-N 233.267 1.607 0 40 BDAB CN(C)C(=O)c1ccc2[nH]c(Cl)nc2c1 225977621 ORSLEEZIEYHYKX-UHFFFAOYSA-N 223.663 1.918 0 40 BDAB O=C(Nc1ccn2nccc2c1)c1cccnc1 225595282 ZSHCWABHBILNLQ-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB CCOC(=O)c1nc(C2CC2)sc1N 84831752 OCCNUIZYBYAWBU-UHFFFAOYSA-N 212.274 1.779 0 40 BDAB C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O 195541609 AOGWPMQZIZAANY-JTQLQIEISA-N 235.283 1.456 0 40 BDAB Cc1nnc(CS[C@@H]2CCO[C@@H]2C)o1 96484278 IYJWZOQUYLYZJI-HTRCEHHLSA-N 214.290 1.789 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)SCC[C@H]2O 95627038 RJXLYDGIJVVNOZ-MRVPVSSYSA-N 245.344 1.474 0 40 BDAB CCS(=O)(=O)[C@](C)(Cl)C(=O)C1CC1 96518379 KMCAPXPIDHFZPM-QMMMGPOBSA-N 224.709 1.355 0 40 BDAB COc1ccc2c(c1)CN(C)C[C@@H]2OC 95470380 MVTIPZXVPRJMOO-LBPRGKRZSA-N 207.273 1.828 0 40 BDAB O[C@H]1CC[C@H](Nc2ncc(F)cn2)CC1 245204942 JUDBIHOUIQBAEA-KYZUINATSA-N 211.240 1.331 0 40 BDAB N[C@@]1(C(=O)O)CC[C@H]1Cc1ccccc1 242548263 LGMCJQMBKUJNMU-JQWIXIFHSA-N 205.257 1.421 0 40 BDAB CNc1nn(-c2ccccc2)nc1C(=O)O 256046995 JOEQWWWODYNWRO-UHFFFAOYSA-N 218.216 1.007 0 40 BDAB CCOC(=O)[C@@H]1C[C@@H]2CCC[C@H](C1)C2=O 606301464 VOLJMPZVGNADQZ-MYJAWHEDSA-N 210.273 1.945 0 40 BDAB CCCn1cc(NCc2ccnn2C)c(C)n1 256052773 OPUUHAPIHSHCHG-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CCc1ncc(Cn2cccc(F)c2=O)o1 917843344 OVAKSGDFSXZLRD-UHFFFAOYSA-N 222.219 1.586 0 40 BDAB Cc1ncc(C(=O)NCCN(C)C2CC2)s1 65462844 HMLSLWUPQBQHNJ-UHFFFAOYSA-N 239.344 1.276 0 40 BDAB CCn1nc(C(=O)OC)cc1C(F)(F)F 953035754 LVSDJVPKWOHUJM-UHFFFAOYSA-N 222.166 1.708 0 40 BDAB COC(=O)[C@H]1CCCN1c1ccnc(C(C)C)n1 195574045 LMSNPQKTZDGRCB-SNVBAGLBSA-N 249.314 1.742 0 40 BDAB CCN(CC(=O)O)C(=O)[C@H]1CCC[C@@H](C)C1 95970042 IZKPFXKNJGAXLS-ZJUUUORDSA-N 227.304 1.746 0 40 BDAB C[C@@H]1CCCN(CCOC(C)(C)C)[C@@H]1CO 96487482 KZYPVBJSAGRHSP-VXGBXAGGSA-N 229.364 1.894 0 40 BDAB Cc1ncc(-c2cnc(N3CCC3)nc2)cc1N 1242411071 XKVSPCZMOLFXTE-UHFFFAOYSA-N 241.298 1.639 0 40 BDAB CCOC(=O)c1n[nH]c2nc(Cl)ccc12 40434501 DDWDCTIHADYWNP-UHFFFAOYSA-N 225.635 1.788 0 40 BDAB in-vitro Nc1cc(-c2ncccc2Br)[nH]n1 1536058253 CWIUSUGUJVDJFB-UHFFFAOYSA-N 239.076 1.816 0 40 BDAB COc1cccc(NC(C)(C)C(=O)O)c1 4244813 UBFHDWFJSHYSKO-UHFFFAOYSA-N 209.245 1.970 0 40 BDAB in-vitro N=C(N)Sc1cnc2ccccc2n1 4390229 APTSGQSHEKGWDI-UHFFFAOYSA-N 204.258 1.615 0 40 BDAB CCCn1cc(C(=O)N[C@@H](C)CC)c(N)n1 1548919440 VOLNWUMEVZPJDF-QMMMGPOBSA-N 224.308 1.404 0 40 BDAB COCCNCC(=O)Nc1ccc(F)cc1 13561961 YRJKAVUGUXJVQS-UHFFFAOYSA-N 226.251 1.000 0 40 BDAB c1cc2c(cc1O[C@@H]1CCNC1)CCC2 14632257 AEIMEMJKCBXSIK-CYBMUJFWSA-N 203.285 1.916 0 40 BDAB NN[C@@H](c1ccccc1)c1ccc(O)cc1 19268897 QVZYZQOYPFFENN-ZDUSSCGKSA-N 214.268 1.945 0 40 BDAB C[C@@H](NCCCN(C)C)c1ccccn1 19958491 QYFUNLWWFCXMCN-LLVKDONJSA-N 207.321 1.684 0 40 BDAB CC(=O)N[C@H](C)C(=O)NC1CCCCCCC1 27774818 ZNVOUZYPYMVQMU-SNVBAGLBSA-N 240.347 1.740 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(C(C)=O)s1 32903251 KPTPREWPFBNFJM-ZETCQYMHSA-N 241.312 1.715 0 40 BDAB CCc1nc([C@@H](N)c2ccccc2)no1 36762523 ZUVGPJALROQUTN-JTQLQIEISA-N 203.245 1.680 0 40 BDAB O=C(O)Cn1cc(NC(=O)[C@@H]2CC=CCC2)cn1 38029782 FYQIQATVWHRLTC-SECBINFHSA-N 249.270 1.263 0 40 BDAB C[C@H]1CN(c2ccc(C(=O)O)cn2)C[C@@H](C)O1 20283772 ZABGXMCXGREUAJ-DTORHVGOSA-N 236.271 1.393 0 40 BDAB Cn1cc(-c2ccccc2C(=O)O)cn1 20441216 AWIQDDSSPIYOFS-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1nc2c(s1)COCC2 75442467 FODJUYCEWXMXHO-RQJHMYQMSA-N 238.312 1.810 0 40 BDAB Cc1ccc(S(=O)(=O)O)c(Cl)c1 1696139 QAHLNCWBNYJIJT-UHFFFAOYSA-N 206.650 1.895 0 40 BDAB C[C@](O)(C(F)(F)F)[C@@](C)(O)C(F)(F)F 1697658 NQCMZARTWFMRLM-QWWZWVQMSA-N 226.116 1.613 0 40 BDAB COC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21 339336 ADUMHEIICWQYJW-ONGXEEELSA-N 249.291 1.429 0 40 BDAB COc1ccc(Cc2nnc(S)[nH]2)cc1 32500945 ATPCEIOKAYOLMB-UHFFFAOYSA-N 221.285 1.693 0 40 BDAB CSC1=NCCN1C(=O)C1CCCC1 4119730 LKGKVDLQAGUCMR-UHFFFAOYSA-N 212.318 1.738 0 40 BDAB CC(C)CC[C@H]1C[C@H](CSC(=N)N)OC1=O 4426863 LJKDBAOIOYJBPR-DTWKUNHWSA-N 244.360 1.981 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)c(F)c1 6048779 HNMUNFPXRLTKSW-UHFFFAOYSA-N 221.228 1.726 0 40 BDAB Cc1ccc(NC(=O)CNC(=O)C2CC2)c(C)c1 32827817 BGHWTBLVGPEGQN-UHFFFAOYSA-N 246.310 1.768 0 40 BDAB c1ccc(NCCCN2CCOCC2)cc1 41234304 GWOODGLTWCTWTP-UHFFFAOYSA-N 220.316 1.821 0 40 BDAB in-vitro Cc1cc(C)c2cc(CCN)c(=O)[nH]c2c1 11980285 CLMXZETWSQGDCP-UHFFFAOYSA-N 216.284 1.646 0 40 BDAB CCO[C@@H]1OC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]12 8653058 AUDXMGHAXRCOSO-SUZMYJTESA-N 247.250 1.325 0 40 BDAB Cc1cc(C)nc(N2N=C3CCC[C@H]3C2=O)n1 101296718 HDBSOLRSYGENQM-SECBINFHSA-N 230.271 1.596 0 40 BDAB N[C@@H]1CCN(c2ccccc2OC(F)F)C1 37242402 YOGNIRLYJFDRBP-MRVPVSSYSA-N 228.242 1.825 0 40 BDAB COC(=O)c1nc(-c2ccc(OC)cc2)no1 9095684 ITGGTONPAPICQQ-UHFFFAOYSA-N 234.211 1.532 0 40 BDAB O=C(O)c1cc(C(F)(F)F)nn1CC(F)F 12395174 GKWRSEBOHQHGNA-UHFFFAOYSA-N 244.119 1.865 0 40 BDAB in-vitro C[C@H](CNC(=O)/C=C/c1ccco1)C(=O)O 54309635 UZPDAJBDARVAMD-WTSVBCDHSA-N 223.228 1.130 0 40 BDAB COCCc1ccc(O[C@H](C)C(=O)O)cc1 20283893 MBGAWBKOCNDAKF-SECBINFHSA-N 224.256 1.727 0 40 BDAB CCCC(=O)N[C@H](C(N)=O)c1ccccc1 54692049 HVVHATMLJCCRJL-NSHDSACASA-N 220.272 1.129 0 40 BDAB Nc1nc(-c2ccc(Cl)cc2)cn1N 1391521 XWTCRCUFBKCSJP-UHFFFAOYSA-N 208.652 1.500 0 40 BDAB CN(C)c1nc(N(C)C)n(-c2ccccc2F)n1 1393322 FHIYLYUJQVFXAC-UHFFFAOYSA-N 249.293 1.538 0 40 BDAB COC(=O)[C@H]1Cc2cc(Cl)ccc2C1=O 34613455 BYUCBODSULLYIS-VIFPVBQESA-N 224.643 1.868 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccc(Cl)cc1 54370263 FZBKOAFOFNBYCS-VIFPVBQESA-N 238.718 1.774 0 40 BDAB COCCN1CCN(C(C)C)C[C@@H]1C 69920583 OXCIVCCEQYTAGD-NSHDSACASA-N 200.326 1.047 0 40 BDAB CCOC(=O)N[C@H](C(=O)O)C(C)(C)C 35390570 BGWONUWPOUBGIO-ZCFIWIBFSA-N 203.238 1.232 0 40 BDAB CC(C)OC(=O)[C@H]1[C@@H](C)C[C@]2(C)C[C@@H]1C(=O)O2 100744605 ATRYNTYJVRXRKI-AVWBDOJWSA-N 240.299 1.916 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1ccc(Cl)cc1 62713479 NJYRNIMNZFYCPB-MNOVXSKESA-N 211.692 1.765 0 40 BDAB CN1[C@H]2CC[C@@H]1CC(NCc1ccccn1)C2 20523922 XUHJBQSEWUKEAD-AGUYFDCRSA-N 231.343 1.796 0 40 BDAB CC(C)CNC(=O)c1ccc(-n2cncn2)cc1 11407262 VGFCUZVDLOSKMJ-UHFFFAOYSA-N 244.298 1.653 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1cccn1 12893330 MCADWPKOGDRUIS-LLVKDONJSA-N 241.294 1.861 0 40 BDAB CC(C)c1cccc2c1OCC[C@@H](N)[C@H]2O 62610701 HWSLSDIQOFADNF-NEPJUHHUSA-N 221.300 1.953 0 40 BDAB COc1cccc(NC(=O)c2c[nH]cn2)c1 13132388 HSOXZXYZUHFERB-UHFFFAOYSA-N 217.228 1.671 0 40 BDAB Cc1ccc(Oc2ccc3nnnn3n2)cn1 49099807 OCFXOIOXVWJOIM-UHFFFAOYSA-N 228.215 1.015 0 40 BDAB CS(=O)(=O)c1cccc2cccnc12 39140297 RPUNNHCLJDHINC-UHFFFAOYSA-N 207.254 1.638 0 40 BDAB in-vitro CCOCCC(=O)Nc1nnc(C)s1 5001146 NTIUYHJVPHSSTE-UHFFFAOYSA-N 215.278 1.212 0 40 BDAB CCOCCN1CCN(Cc2ccccn2)CC1 69631569 NFLYFJNPTFNOMB-UHFFFAOYSA-N 249.358 1.236 0 40 BDAB CC(C)OCCN[C@@H](C)[C@@H](C)n1cccn1 69632218 MTUSFQZZHYOOJT-NWDGAFQWSA-N 225.336 1.847 0 40 BDAB CCCN(CCN1CCOC1=O)CC1CC1 65550275 VBZRVCJQRQGDRN-UHFFFAOYSA-N 226.320 1.561 0 40 BDAB O=C(O)CNC(=O)CCc1c[nH]c2ccccc12 5423113 WPZHLFMFBBIAFZ-UHFFFAOYSA-N 246.266 1.301 0 40 BDAB CCN1CCN(C(=O)c2ccco2)CC1 5455959 DPFZNKFALBEQBH-UHFFFAOYSA-N 208.261 1.057 0 40 BDAB COc1ccccc1OCCNC(=O)C1CC1 15381202 MPWVYYOUYKUBAG-UHFFFAOYSA-N 235.283 1.600 0 40 BDAB COc1ccc(CN[C@@H]2CCOC2)cc1OC 76683804 BUPLSTXCTCFLLI-LLVKDONJSA-N 237.299 1.582 0 40 BDAB C[C@@H](C(=O)N1CCN(C)CC1)c1ccccc1 96026204 BUMKVLHSYMXXSP-GFCCVEGCSA-N 232.327 1.564 0 40 BDAB FC(F)n1nccc1I 408717793 UQYCAMATCGWZCQ-UHFFFAOYSA-N 243.982 1.883 0 40 BDAB CCc1nsc(NC[C@H]2CCC[C@H]2O)n1 84234144 OKICPNUSJHTPID-HTQZYQBOSA-N 227.333 1.673 0 40 BDAB COC(=O)[C@@H](C)NC(=O)c1ccc2[nH]ccc2c1 89497010 GTTMOYSOGVUXQG-MRVPVSSYSA-N 246.266 1.459 0 40 BDAB Cc1ccc(CC(=O)NC[C@@H](O)C(C)C)cc1 89632187 LGBWEXVMTHXBAW-CYBMUJFWSA-N 235.327 1.671 0 40 BDAB O=C1C[C@@]2(CCCCN2)CN1Cc1cccnc1 306125040 CFLYLUVVUOGOLV-AWEZNQCLSA-N 245.326 1.326 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2O 34597445 WKKIHGBRNBOCMB-VGMNWLOBSA-N 213.277 1.519 0 40 BDAB Cc1ccc(F)cc1Cn1cc(CC(=O)O)nn1 36719730 ZQSWWEVAAQRYMG-UHFFFAOYSA-N 249.245 1.401 0 40 BDAB CCOc1ccc(CNCCCN)cc1 37713082 RWRFXAFWSRXJRV-UHFFFAOYSA-N 208.305 1.524 0 40 BDAB COCC(=O)c1ccc2c(c1)OCCO2 36182252 WCLNJKFBDCKOHF-UHFFFAOYSA-N 208.213 1.287 0 40 BDAB CN1CCN(c2ccc([C@@H]3CCCN3)cn2)CC1 72216504 YEKUARFFSBBRJE-ZDUSSCGKSA-N 246.358 1.258 0 40 BDAB COc1ncccc1[C@H]1CCCN1C=O 72211709 ZXJUFZVAXGFJIK-SNVBAGLBSA-N 206.245 1.384 0 40 BDAB CN(C)C(=O)c1ccc(Br)c(N)c1 32100893 RSMJPTGIERLGDD-UHFFFAOYSA-N 243.104 1.733 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCc2ccccc2C1 37516663 NWMMXWXIXTYJDQ-NWDGAFQWSA-N 245.278 1.292 0 40 BDAB Nc1nc(N)c(Br)cc1Cl 39263685 LKFQINOLOWLAOU-UHFFFAOYSA-N 222.473 1.662 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)CNC1CC1 37395123 OXJYYZCBPIFBGU-AOOOYVTPSA-N 210.321 1.528 0 40 BDAB CN1CCC(C(=O)NCc2ccco2)CC1 74707309 JBLPLGMOSKGZNF-UHFFFAOYSA-N 222.288 1.238 0 40 BDAB CN(C)[C@@H]1CCCC[C@H]1N(CCN)C1CC1 79406399 VFPRPBYSHOJXEH-CHWSQXEVSA-N 225.380 1.282 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2COCCO2)c1 40513516 BMVWSDDFEGFSOJ-NSHDSACASA-N 221.256 1.349 0 40 BDAB Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1N 47474180 LBRLANARHJMRKQ-UHFFFAOYSA-N 235.243 1.422 0 40 BDAB CCn1cnnc1CNC(=O)N[C@@H](C)C(C)C 47685050 IRZLDRBUPWEGTR-VIFPVBQESA-N 239.323 1.142 0 40 BDAB COC(=O)c1ccc(OC[C@@H]2CCCNC2)cc1 42782861 LLYKUPCTEAPACA-LLVKDONJSA-N 249.310 1.852 0 40 BDAB COC[C@@H](C)NC(=O)Nc1ccc(OC)nc1 61311436 IJZHBAMWWWMWKH-MRVPVSSYSA-N 239.275 1.247 0 40 BDAB CCOC(=O)[C@@H]1CCCCC1(OC)OC 139115938 BNWIWCBKBIATCD-VIFPVBQESA-N 216.277 1.729 0 40 BDAB Cc1c(N)ccnc1I 82046556 POXJBXBVXBWWRG-UHFFFAOYSA-N 234.040 1.577 0 40 BDAB C[C@H](Oc1ccnc(N)n1)C(F)(F)F 87849054 RUWCMMVAWOTMJB-BYPYZUCNSA-N 207.155 1.388 0 40 BDAB Cc1cccc2[nH]cc([C@@H](N)CC(=O)O)c12 82980268 JYVBTFFBVCOEPO-VIFPVBQESA-N 218.256 1.951 0 40 BDAB CCOC(=O)c1cc2c(n(C)c1=O)CCCC2 85399288 DGLWDGXLOURKND-UHFFFAOYSA-N 235.283 1.441 0 40 BDAB CCCN1CCOC[C@H]1c1c(C)nn(C)c1C 95459164 RTQCCWNNCXKYBF-LBPRGKRZSA-N 237.347 1.820 0 40 BDAB CCOC(=O)[C@@H]1C[C@H]2CC(F)(F)CC[C@@H]2CN1 95742980 FVSPFMPFQRIVIH-UTLUCORTSA-N 247.285 1.963 0 40 BDAB COCc1ccc(C(=O)C(=O)OC)cc1 95740249 BPLRSHSURWYXPD-UHFFFAOYSA-N 208.213 1.189 0 40 BDAB Cc1ccc2c(OCC(=O)O)noc2c1 96529662 YAJHEWMULQRJAX-UHFFFAOYSA-N 207.185 1.600 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(C)o1 242548241 LEWINZHAPWFTQH-NXEZZACHSA-N 223.272 1.406 0 40 BDAB COC1(CNC(=O)CC2CC2)CCSCC1 245093456 ROIKGLWIURUUDM-UHFFFAOYSA-N 243.372 1.815 0 40 BDAB Cc1cnn(C)c1CNc1cc(C2CC2)nn1C 256054382 WAUGUQDBXQSACT-UHFFFAOYSA-N 245.330 1.952 0 40 BDAB Nc1cccc(N2CCC[C@@H](C(=O)O)C2=O)c1 256055115 ZGTQVFXJQXPAJA-SNVBAGLBSA-N 234.255 1.096 0 40 BDAB CC(C)n1ncc2c1CC[C@@H](C(N)=O)C2 575422345 BJGVHUUGHBJICL-MRVPVSSYSA-N 207.277 1.054 0 40 BDAB CN(C)C(=O)NCc1cc(C(F)F)on1 902912666 SKCWJGWTQFERQA-UHFFFAOYSA-N 219.191 1.383 0 40 BDAB Cc1ccc2nc(N)n(CC(C)(C)O)c2c1 675081360 APQYJQJJRYHPGQ-UHFFFAOYSA-N 219.288 1.698 0 40 BDAB CSCCCNC(=S)N1CCC[C@H](O)C1 57761650 RNGQXTWFDUILEN-VIFPVBQESA-N 248.417 1.071 0 40 BDAB COc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1 68675282 XIBLYWCWVMHISG-UHFFFAOYSA-N 247.254 1.531 0 40 BDAB CCOC(=O)CCCCCN1CCC[C@H](O)C1 71293118 RAUPRMLHOYAQTD-LBPRGKRZSA-N 243.347 1.567 0 40 BDAB CCCn1nc(N)cc1Br 953018172 ZKPUOUVZLZZENO-UHFFFAOYSA-N 204.071 1.638 0 40 BDAB Cc1cc(NC(=O)N2CCN(C)C[C@H]2C)on1 89608798 LVHISRWCMKKCQL-SECBINFHSA-N 238.291 1.151 0 40 BDAB Nc1nccnc1C(=O)NCCc1cccs1 12816416 FNNPCMRRKAMHIF-UHFFFAOYSA-N 248.311 1.093 0 40 BDAB c1ccn2cc(CO[C@@H]3CCOC3)nc2c1 1222889829 POLIKZSNJMEIOH-LLVKDONJSA-N 218.256 1.640 0 40 BDAB O=c1c2nnc(O)n2ccn1C1CCCCC1 1888834051 WSLLVEDFDYWVNY-UHFFFAOYSA-N 234.259 1.102 0 40 BDAB Cc1nn(C)c(C)c1CN(C)C(=O)c1ccco1 2767505 JIYFYLVCQOMCOT-UHFFFAOYSA-N 247.298 1.902 0 40 BDAB CC(C)(C)S(=O)(=O)Cc1cccc(N)c1 35319837 LEZZEWMKTBVPGT-UHFFFAOYSA-N 227.329 1.982 0 40 BDAB in-vitro COC(=O)/C=C/c1nc2ccccc2[nH]c1=O 16189570 UZYJJQBYSFXAJG-VOTSOKGWSA-N 230.223 1.109 0 40 BDAB NC[C@@H](c1cccc(F)c1)N1CCCC1 19259837 GDHHNWNPIHRNHF-LBPRGKRZSA-N 208.280 1.921 0 40 BDAB CC(=O)N1CCc2nc3ccncc3cc2C1 4229305 HEDZASSWOOAYDV-UHFFFAOYSA-N 227.267 1.534 0 40 BDAB NC(=O)CN(Cc1ccco1)Cc1ccco1 15448427 RFSIROKHJNGOTA-UHFFFAOYSA-N 234.255 1.360 0 40 BDAB COc1cccc(N2C(=O)N[C@H](C)C2=O)c1 41047756 HFNYCEMHNBMUGG-SSDOTTSWSA-N 220.228 1.140 0 40 BDAB Cc1cc(NC(=O)NC[C@H](C)N(C)C)no1 31100410 RANKOVUZGXYLCH-ZETCQYMHSA-N 226.280 1.055 0 40 BDAB Cc1[nH]c(-c2ccccn2)nc1C(=O)O 20445613 MXKDKJMIQMJMTH-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB CCc1ccccc1NC(=O)N1CCNC1=O 43521 CNZOEVYSGGWWMW-UHFFFAOYSA-N 233.271 1.806 0 40 BDAB Cc1nonc1NCn1nnc2ccccc21 265893 PBYIQHBYWFYTSN-UHFFFAOYSA-N 230.231 1.192 0 40 BDAB Cc1ccc(C(=O)NCC(F)(F)F)cc1N 19478593 KIZCVTPSAPRUAK-UHFFFAOYSA-N 232.205 1.869 0 40 BDAB in-vitro c1ccc(-n2ncn[n+]2-c2ccccc2)cc1 1703422 PCYRQCLIUFPNLT-UHFFFAOYSA-N 223.259 1.544 0 40 BDAB CCN1CCN(c2ccc(NC(C)=O)cc2)CC1 6517633 AEZMABWGLLBJQK-UHFFFAOYSA-N 247.342 1.787 0 40 BDAB O=C(c1nc2ccccc2s1)N1CCOCC1 8382103 UPRQEFSXFYXLMV-UHFFFAOYSA-N 248.307 1.769 0 40 BDAB O=C(O)c1ccc(-n2cccc2)c(O)c1 8701954 CXZJKVGDYOJCSA-UHFFFAOYSA-N 203.197 1.881 0 40 BDAB Cc1ccc(C(=O)N2CCNC[C@@H]2C)cc1 54370314 FGORNGDKYBLCCA-NSHDSACASA-N 218.300 1.429 0 40 BDAB C[C@H](N)c1ccc(NC(=O)NC2CC2)cc1 41639410 PSYRJALPHDWLAG-QMMMGPOBSA-N 219.288 1.990 0 40 BDAB in-vitro O=c1[nH]cnc2c(Br)cc(F)cc12 51943529 TVGOTLYUGXMXLQ-UHFFFAOYSA-N 243.035 1.825 0 40 BDAB C[C@H](NC(=O)Nc1ccccn1)[C@H]1CCCO1 46972572 CQFYOPXSQSRGRY-VHSXEESVSA-N 235.287 1.771 0 40 BDAB CCC(=O)NC[C@@H](c1ccsc1)N(C)C 12348956 UOSBGTJOXSVASZ-JTQLQIEISA-N 226.345 1.877 0 40 BDAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1[N+](=O)[O-] 47240694 HHLVKEOLXQBQIG-MUWHJKNJSA-N 242.181 1.569 0 40 BDAB C/C=C/C(=O)Nc1ccc(-n2cnnn2)c(C)c1 106198309 LLQYOZYYXSIEDT-ONEGZZNKSA-N 243.270 1.485 0 40 BDAB CO[C@H](C)CCOC(=O)c1cn2ccccc2n1 76091138 GGSRLBJWODYMOQ-SNVBAGLBSA-N 248.282 1.916 0 40 BDAB CC/C=C(\C)C(=O)NCC(=O)N1CCCC1 47669362 LVBONLWMBSPHJS-UXBLZVDNSA-N 224.304 1.081 0 40 BDAB O=C1NC(=O)[C@H](Cc2ccccc2)S1 1453007 STDKZZIKAJFATG-QMMMGPOBSA-N 207.254 1.581 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](N)CC[C@H]2C1 76685631 LLTJKZQPTQJCDC-AXFHLTTASA-N 240.347 1.981 0 40 BDAB in-vitro Cn1cc(NC(=O)c2cccs2)cn1 25311524 OFJRIMZHTPKIDW-UHFFFAOYSA-N 207.258 1.734 0 40 BDAB COC(=O)C[C@@]1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 108359586 FKSIAZGQUYVQCA-ZHAHWJHGSA-N 210.273 1.945 0 40 BDAB C[C@@H](c1cccnc1)N1C(=O)C=CC1=O 35692236 YGOGYJSXPXKYKW-QMMMGPOBSA-N 202.213 1.068 0 40 BDAB C[C@H](C(=O)N1CCCC1)N1CCSCC1 47992948 TXMQYIOQCGNABG-SNVBAGLBSA-N 228.361 1.046 0 40 BDAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccon1 28225494 JLJDDHYHKCOKFS-SFYZADRCSA-N 238.243 1.504 0 40 BDAB CCOc1ccc(NC(=O)C(=O)NC2CC2)cc1 3667291 ZPQYCYJOJNMFCO-UHFFFAOYSA-N 248.282 1.302 0 40 BDAB CNC(=O)COC(=O)c1ccc(F)cc1Cl 3301321 BGYODUIPVUFNKB-UHFFFAOYSA-N 245.637 1.382 0 40 BDAB Cc1cccc(-c2nc(C)cc(=O)[nH]2)n1 82451240 JZIQCPDKFNLWKT-UHFFFAOYSA-N 201.229 1.449 0 40 BDAB in-vitro Cc1ncc(CN2CCc3cncnc3C2)s1 69493532 BHGSUZKHOUUSFF-UHFFFAOYSA-N 246.339 1.800 0 40 BDAB CCNC(=O)c1cccc(NC(=O)CC)c1 13624072 NDCRQXHEHUBYLA-UHFFFAOYSA-N 220.272 1.785 0 40 BDAB CCCNC[C@@H]1CCc2nnc(C(C)C)n2C1 69564985 HHKANITZIBEABR-NSHDSACASA-N 236.363 1.964 0 40 BDAB CNC[C@H](C)C(=O)NCCc1cccc(C)c1 82249515 ZLMODDIBBBWJJQ-LBPRGKRZSA-N 234.343 1.509 0 40 BDAB COCCNC(=O)c1cccnc1Cl 6126593 CMFINLXQMMCABB-UHFFFAOYSA-N 214.652 1.111 0 40 BDAB O=C(Nc1nc[nH]n1)C12CC3CC(CC(C3)C1)C2 6865166 PBDQNNLIMDAOFX-UHFFFAOYSA-N 246.314 1.960 0 40 BDAB CC(=O)NC[C@@H]1CCCN(CC(C)C)C1 67412831 AKOFIUIWCSTBIF-LBPRGKRZSA-N 212.337 1.491 0 40 BDAB C[C@@H](NC(=O)Cn1ccnc1)c1ccccc1 15589940 MFIQOBZCYGVEFX-LLVKDONJSA-N 229.283 1.761 0 40 BDAB O=S1(=O)CC[C@@H](NCc2cccs2)C1 19772558 YPQKKLLKNACPMI-MRVPVSSYSA-N 231.342 1.025 0 40 BDAB in-vitro CC(C)(C)[C@H](O)CNc1cncc(Cl)n1 71900430 UMIBDYKJZZRAHD-SSDOTTSWSA-N 229.711 1.949 0 40 BDAB C[C@H]1CCC[C@@H](CCNS(C)(=O)=O)C1 71909138 WGTQCNMWMHXXSR-UWVGGRQHSA-N 219.350 1.752 0 40 BDAB CCc1nc(CN[C@H](C)[C@@H]2CCCO2)no1 97111662 VQAOHBIKWULRMU-BDAKNGLRSA-N 225.292 1.289 0 40 BDAB Cc1cc(NC(=O)CCS[C@H](C)CO)no1 79102677 QVFPIQSSVHUXTR-MRVPVSSYSA-N 244.316 1.426 0 40 BDAB COc1ncc(Cl)c(NC[C@H]2CCCO2)n1 87781906 UOVGSTVNHHBCNG-SSDOTTSWSA-N 243.694 1.730 0 40 BDAB Cc1cc(C)cc([C@H](C)NS(C)(=O)=O)c1 98009532 PJWNBGGELBWPLA-JTQLQIEISA-N 227.329 1.914 0 40 BDAB C[C@@H](NC(=O)NNc1ccccn1)C1CC1 95949794 FKLJXZXFFCIYNN-MRVPVSSYSA-N 220.276 1.506 0 40 BDAB C[C@H](c1cccc(Cl)c1)N(C)C(=O)CN 38101360 PFRAPOXSOCWRRO-MRVPVSSYSA-N 226.707 1.818 0 40 BDAB CCCCOc1ccccc1[C@@H](O)CN 32012258 LJQQFWIASZPWNT-NSHDSACASA-N 209.289 1.858 0 40 BDAB CCN(CC)CCCN[C@H](C)CC(=O)OC 35748328 PNJXAWZCKGXWGB-LLVKDONJSA-N 230.352 1.260 0 40 BDAB O=C(O)Cc1ccc(O)c2ncccc12 34084726 CJSVAYGVUXBHLS-UHFFFAOYSA-N 203.197 1.568 0 40 BDAB CCN(CC)CCCN[C@@H](C)CC(=O)OC 35748326 PNJXAWZCKGXWGB-NSHDSACASA-N 230.352 1.260 0 40 BDAB Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1 36894491 ZVMCMFWSXRYFSG-UHFFFAOYSA-N 220.203 1.924 0 40 BDAB Cc1cc([C@@H](C)N)cnc1N1CCOCC1 72222513 LGKIWZQUXJITOB-SNVBAGLBSA-N 221.304 1.246 0 40 BDAB Cc1ccc(C(=O)N2CC[C@]3(CCNC3)C2)cc1 33426494 OPLSIJFTFWUYSH-HNNXBMFYSA-N 244.338 1.821 0 40 BDAB CN[C@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C 72207641 CWISESPKYLRZOQ-ZJUUUORDSA-N 228.336 1.994 0 40 BDAB CC(C)C(=O)N1CCC[C@H]1c1ccncn1 72361241 PGRZREALNXMLLY-NSHDSACASA-N 219.288 1.796 0 40 BDAB C[C@H](C(=O)NC1CCCC1)n1cccn1 44667585 GFNYWTQVNMOULD-SECBINFHSA-N 207.277 1.503 0 40 BDAB COCC(=O)OCC(=O)c1cc(C)sc1C 60970475 FGBRCLOJNXAXMH-UHFFFAOYSA-N 242.296 1.737 0 40 BDAB O=C(O)c1cccnc1OCC1CCC1 47476136 ZASIICHRTDRSRK-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB O=C(O)[C@H]1CCn2c(nc3ccccc32)C1 49455196 LRFTVNCRACYRDG-QMMMGPOBSA-N 216.240 1.683 0 40 BDAB O=C(O)[C@H]1C(=O)NC[C@H]1c1cccc(Cl)c1 83134254 XBZZWEMMKZOUDC-DTWKUNHWSA-N 239.658 1.254 0 40 BDAB CC(=O)N(c1nc(C)c(C(=O)O)s1)C1CC1 41127932 INBBQZHVTDKUDM-UHFFFAOYSA-N 240.284 1.665 0 40 BDAB CCNC(=O)c1cc(N)ccc1NCC 225451525 CJSYATJLKLRZCE-UHFFFAOYSA-N 207.277 1.450 0 40 BDAB CNC(=O)Cc1noc([C@H]2CC=CCC2)n1 96469558 OTWWACRHDHIPQD-QMMMGPOBSA-N 221.260 1.182 0 40 BDAB CCOC(=O)Cn1nc(Cl)cc1C 95094223 FQKZZPRRACZFCL-UHFFFAOYSA-N 202.641 1.408 0 40 BDAB NCC1CCN(CCCN2CCCCC2)CC1 96523634 FBHOSMFLAKXJEB-UHFFFAOYSA-N 239.407 1.533 0 40 BDAB CCOC(=O)c1c(C)nn(C)c1Br 96029632 YMLGFFCHVULPHP-UHFFFAOYSA-N 247.092 1.668 0 40 BDAB COC(=O)CC(=O)Nc1ccccc1F 20113875 KIXZCYKOFOFHRB-UHFFFAOYSA-N 211.192 1.327 0 40 BDAB O=C(OC[C@H]1CC(=O)N(C2CC2)C1)c1ccoc1 96461313 DNJCNWGXEOREOZ-VIFPVBQESA-N 249.266 1.447 0 40 BDAB Cc1cc(CNc2cnn(C)c2C)n(C)n1 256051988 LKOILRQQQGSUNM-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB Cc1ccc(N)c(=O)n1-c1ccccc1 257829978 HCBHVHBEBTZKHC-UHFFFAOYSA-N 200.241 1.728 0 40 BDAB C[C@H](O)[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 702853729 MOOOQGGRBMPWJI-BDAKNGLRSA-N 229.320 1.870 0 40 BDAB CCOC(=O)C[C@@H](C(=O)OCC)n1cccc1 575410879 OYJTZEURCZPLKY-JTQLQIEISA-N 239.271 1.546 0 40 BDAB Cn1cc2cc(C(F)(F)C(=O)O)c(F)cc2n1 1083099250 MKGLUHJPEIAJGD-UHFFFAOYSA-N 244.172 1.889 0 40 BDAB O=C(c1ccncc1F)N1CC=CCC1 163293700 HAOQZEWEKRSVGQ-UHFFFAOYSA-N 206.220 1.623 0 40 BDAB CC(=O)c1cccc(NC(=O)c2cn(C)nn2)c1 38489165 NJFZXUNHJCGKRL-UHFFFAOYSA-N 244.254 1.270 0 40 BDAB O=C(NCc1cnn2c1CCCC2)c1ccoc1 225610852 ULIGXGNCGYJBSQ-UHFFFAOYSA-N 245.282 1.742 0 40 BDAB Nc1nn(C2CCCC2)cc1C(=O)N1CCCC1 1548919376 NBBNESMQBIPVOD-UHFFFAOYSA-N 248.330 1.816 0 40 BDAB COc1ccc(N)cc1S(=O)(=O)C(F)F 313556631 ZTKFIRRLDQVDEW-UHFFFAOYSA-N 237.227 1.274 0 40 BDAB COc1ccc2[nH]cc(CO)c(=O)c2c1 5295928 FMDYXWJHXNEXHV-UHFFFAOYSA-N 205.213 1.029 0 40 BDAB CSc1nc2[nH]c(-c3ccco3)cc(=O)n2n1 14164061 OSWXVILNDSZYFD-UHFFFAOYSA-N 248.267 1.400 0 40 BDAB CON(C)C(=O)c1ccc(Cl)nc1C 154599544 JFKRRKRIQHFRHG-UHFFFAOYSA-N 214.652 1.677 0 40 BDAB CCOC(=O)N1CCn2nc(C3CC3)cc2C1 390832133 XNGMMRMKMCXYPD-UHFFFAOYSA-N 235.287 1.733 0 40 BDAB COC(=O)c1c[nH]nc1COC(C)(C)C 1857775529 ITKNUNXOAUDNCX-UHFFFAOYSA-N 212.249 1.511 0 40 BDAB CN(C)[C@H](C(=O)O)c1c(F)cccc1F 37358259 JZGLXYSGNXGPCJ-VIFPVBQESA-N 215.199 1.652 0 40 BDAB biogenic,in-vitro COCCCNC(=O)CCc1ccc(F)cc1 60866653 GEQQFSPYDCSPLA-UHFFFAOYSA-N 239.290 1.911 0 40 BDAB c1cc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)ncn1 2298168904 DAAURAKMUXAISP-VXGBXAGGSA-N 244.342 1.397 0 40 BDAB CNC[C@H]1CCN(C(=O)c2ccc(C)n2C)C1 71144118 LBNHERLHASFHJQ-LLVKDONJSA-N 235.331 1.015 0 40 BDAB C=CC(=O)Nc1cccc(N2CCCC2=O)c1 36334759 IYPMEPKPBMMUHQ-UHFFFAOYSA-N 230.267 1.938 0 40 BDAB CCOC(=O)COc1cccc(C(C)=O)c1 79008 ZEEZRIFIGWXBLX-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB in-vitro COC(=O)c1nc2cccc(C)n2c1F 112986 VBCBMQNVIMPXPN-UHFFFAOYSA-N 208.192 1.568 0 40 BDAB C[C@@H](Cc1c[nH]c2ccccc12)NC=O 287722 BOFXRVMNPZGPMC-VIFPVBQESA-N 202.257 1.845 0 40 BDAB CCc1ccc(-c2nnn(CC(=O)OC)n2)cc1 414730 AQAJSTDVVVSAPM-UHFFFAOYSA-N 246.270 1.076 0 40 BDAB Clc1ccc2nnc(-c3ccncc3)n2n1 36903768 ZEEHSGDEGYDHGU-UHFFFAOYSA-N 231.646 1.840 0 40 BDAB in-vitro CCN1CCC[C@@H]1CNCc1c[nH]nc1C 36901527 KEJQOSRRPLTGBX-GFCCVEGCSA-N 222.336 1.292 0 40 BDAB CCn1nnc(NC(=O)c2ccccc2C)n1 557602 VEMSXHNRLBODJQ-UHFFFAOYSA-N 231.259 1.254 0 40 BDAB CN(C)C[C@@](C)(O)CN[C@@H]1CCCC1(C)C 90778311 JXTGBXPGZWPMGC-YPMHNXCESA-N 228.380 1.467 0 40 BDAB Cn1nc(N)c2ccc(-c3ccccn3)nc21 29753741 NALFPMUYRFNBIW-UHFFFAOYSA-N 225.255 1.613 0 40 BDAB CCOC(=O)N(C[C@@H](C)C(=O)OC)C(C)C 1684200 KSBRVAKNVXCGIU-SECBINFHSA-N 231.292 1.662 0 40 BDAB Cc1cccc(OCC2=NCCN2)c1C 1688476 WAAAGQHQBWTGTM-UHFFFAOYSA-N 204.273 1.684 0 40 BDAB c1cc[n+]2c(c1)-c1cccc[n+]1CCCC2 1723492 HDYTXULTMZLTFH-UHFFFAOYSA-N 212.296 1.722 0 40 BDAB Cc1cnc(C(=O)NC2CCCCC2)cn1 21004732 NECHBLFTIBBDIY-UHFFFAOYSA-N 219.288 1.848 0 40 BDAB CN1CCC(O)(c2ccc3n[nH]cc3c2)CC1 2526947 HOZYPTAPNAJOST-UHFFFAOYSA-N 231.299 1.476 0 40 BDAB COc1ccc(-c2cc(N)on2)c(OC)c1 3704646 PKZYEWCOLFKKOT-UHFFFAOYSA-N 220.228 1.941 0 40 BDAB O=C(O)CCC(=O)CCN1CCCCC1 4713433 YVPPJAAWVWHCCC-UHFFFAOYSA-N 213.277 1.296 0 40 BDAB CCOP(=O)(OCC)[C@@H]1CCOC1=O 4972288 QJJICSUKZNICGR-SSDOTTSWSA-N 222.177 1.568 0 40 BDAB CCCn1c(S)nnc1Cn1cc(C)cn1 7263285 HSEZARYOBCUTIO-UHFFFAOYSA-N 237.332 1.530 0 40 BDAB C[C@H](NC(=O)CN(C)C)[C@@H]1C[C@@H]2CC[C@@H]1C2 101024130 PEMJBKCIZAWCAG-QCNOEVLYSA-N 224.348 1.489 0 40 BDAB N[C@@H](Cc1ccccc1Cl)c1nn[nH]n1 8648917 OJXKIZZSNAOBFE-QMMMGPOBSA-N 223.667 1.096 0 40 BDAB C[C@@]1(C(=O)C2=NNC[C@H]2c2ccccc2)CO1 501098 GRMLSWNXTZJLAQ-GWCFXTLKSA-N 230.267 1.087 0 40 BDAB Cc1ccc(Br)c2c1NC(=O)C2=O 16123540 VYPAAYCDBZXFOI-UHFFFAOYSA-N 240.056 1.892 0 40 BDAB CCCc1nnc(CN2CCOC[C@@H]2C)s1 89960562 IUTJFGKAJUJSSZ-VIFPVBQESA-N 241.360 1.711 0 40 BDAB CN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1cccs1 68576337 QKMBIOAOPNQEAH-OIBJUYFYSA-N 239.296 1.742 0 40 BDAB in-vitro c1ccc(Nc2ccc3nnnn3n2)cc1 12565461 FXHZSOZZCZYYAR-UHFFFAOYSA-N 212.216 1.263 0 40 BDAB C[C@@H]1CN(Cc2nnsc2Cl)CCO1 35175821 YKSHUHDYMHCFKU-ZCFIWIBFSA-N 233.724 1.412 0 40 BDAB O=C(NC[C@@H](O)c1ccccc1)c1ccncc1 35108505 ACDXIXHZLFGLRR-CYBMUJFWSA-N 242.278 1.545 0 40 BDAB Cc1ccc(C)c(CN2CCNC(=O)C2)c1 7843843 SBVXNDFOTQWJHF-UHFFFAOYSA-N 218.300 1.235 0 40 BDAB CC(C)(C)OC(=O)N1CC(c2cnccn2)C1 44029146 YTSHVPYURYQVIN-UHFFFAOYSA-N 235.287 1.811 0 40 BDAB C[C@H]1[C@@H](c2ccccc2)C[C@H]1NCCO 108333188 GCUJBNIVAOTURQ-WCFLWFBJSA-N 205.301 1.761 0 40 BDAB COC(=O)[C@]12[C@H]3C[C@H]4[C@H]5[C@@H]3[C@@H]1[C@@H]5C(F)(F)[C@@H]42 100039465 HZUCKQVPGJAKGK-NAEQXTJPSA-N 226.222 1.553 0 40 BDAB O=C(NCCc1ccsc1)C1CCOCC1 36397516 OXRJZGAARGHSDA-UHFFFAOYSA-N 239.340 1.833 0 40 BDAB Cc1cccc(CCC(=O)O[C@@H](C)C(N)=O)c1 12938364 ZYWFKKMLEHGHRC-JTQLQIEISA-N 235.283 1.345 0 40 BDAB Cc1cccc(CNC(=O)c2ccc[nH]c2=O)n1 48736594 OQUNWKGRSFBJEY-UHFFFAOYSA-N 243.266 1.008 0 40 BDAB CCC(=O)Nc1ccc(O)c(C(=O)NC2CC2)c1 48910914 AFGRGBGQLDLDMX-UHFFFAOYSA-N 248.282 1.633 0 40 BDAB CCOC(=O)[C@H]1CCN1CCc1ccccc1 62710205 GDRGIKSJUYPJBA-CYBMUJFWSA-N 233.311 1.867 0 40 BDAB CC(C)(C)N1NC(=O)Nc2ccccc2C1=O 4108566 KOTNHDSILDFHSU-UHFFFAOYSA-N 233.271 1.977 0 40 BDAB Cc1cccc2c1NC(=O)C21OCCO1 4110677 GIPGUVJDDAVOHC-UHFFFAOYSA-N 205.213 1.147 0 40 BDAB CC[C@@H](Sc1nc(C)c(C)c(=O)[nH]1)C(=O)O 16947663 VJCKKTISCMRIOQ-SSDOTTSWSA-N 242.300 1.342 0 40 BDAB O=C(NC1CC1)c1cn(-c2ccc(F)cc2)nn1 64669290 LXLLGVPZEAWUTM-UHFFFAOYSA-N 246.245 1.299 0 40 BDAB C=CC(=O)NCc1ccccc1C(=O)O 82090466 SIHBTEANGFGEER-UHFFFAOYSA-N 205.213 1.187 0 40 BDAB C[C@@H](O)Cn1c(=S)[nH]c2ccccc2c1=O 6476855 GGPFOCXRQWRYNE-SSDOTTSWSA-N 236.296 1.440 0 40 BDAB CCN(CC)CCOc1ccccc1N 4938432 VILFREPJMKUFNS-UHFFFAOYSA-N 208.305 1.989 0 40 BDAB in-vitro COC(=O)[C@H](N)Cc1ccc(C(F)(F)F)cc1 69553401 FLZVNAUDBQHCMF-SECBINFHSA-N 247.216 1.748 0 40 BDAB COc1ccc([C@H]2C[C@@]2(CN)CO)c(OC)c1 62713439 CBWDXNOKMLDGHE-DGCLKSJQSA-N 237.299 1.129 0 40 BDAB COc1cccc(CN(CC(N)=O)C(C)C)c1 7443054 SHCZUKYGHYYWAI-UHFFFAOYSA-N 236.315 1.391 0 40 BDAB CC(=O)N1CCN(c2cc(F)ccc2F)CC1 82713968 YNSZUVBTRCNLTN-UHFFFAOYSA-N 240.253 1.633 0 40 BDAB NCCNC(=O)c1cccc2ccccc12 19269137 TZAOYMNVPMVLDK-UHFFFAOYSA-N 214.268 1.528 0 40 BDAB O=[S@@]1CNc2ccc(Br)cc21 113987734 AREIANBIFRZCJC-NSHDSACASA-N 232.102 1.940 0 40 BDAB CNC(=O)CCc1nc(-c2ccsc2)no1 9749291 JVRGJGRFXBBZIW-UHFFFAOYSA-N 237.284 1.477 0 40 BDAB Cc1cc(NC(=O)c2cc(CC(C)C)n[nH]2)[nH]n1 78988175 KYAYTFMLMUTHGB-UHFFFAOYSA-N 247.302 1.892 0 40 BDAB O=C(CCn1cnnc1)Nc1cccc(F)c1 95438539 QCSDOEIAMPMACR-UHFFFAOYSA-N 234.234 1.446 0 40 BDAB N[C@@H](CCC(=O)c1ccccc1)C(=O)O 98209832 POKWVXDYJUTZMF-VIFPVBQESA-N 207.229 1.061 0 40 BDAB in-vitro N[C@H]1CCC[C@@H]1C(=O)Nc1ccc2[nH]ncc2c1 85361588 KVTTZHOQNNHCCJ-QWRGUYRKSA-N 244.298 1.629 0 40 BDAB O=C(O)[C@H]1C[C@@H](CC(F)(F)F)CCN1 74150595 PGBQFWQLQVTTHP-NTSWFWBYSA-N 211.183 1.392 0 40 BDAB Cc1noc(C)c1CNC(=O)c1ccncc1 74849469 QFESGGDYUFDXOL-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB Cc1cc(=O)c(C(=O)N2CC[C@H](C)C[C@@H]2C)c[nH]1 89568415 BNYNMWWJXOEISO-ONGXEEELSA-N 248.326 1.944 0 40 BDAB CCC[C@H](C)[C@@]1(CC)C(=O)NC(=O)N=C1N 8684835 CLQPRFRZKLHZSC-WRWORJQWSA-N 225.292 1.426 0 40 BDAB biogenic,in-vitro CCNC(=O)c1cc2c(c(OC)c1)O[C@@H](C)C2 32841523 ZPJBAJXZHJKQMX-QMMMGPOBSA-N 235.283 1.768 0 40 BDAB CCOC(=O)[C@@H](N)C1(N(C)C)CCCCC1 72210558 LKRWCTUBXQMHBI-SNVBAGLBSA-N 228.336 1.141 0 40 BDAB COc1cccc(-c2noc(CCN)n2)c1OC 34797661 YWFVLFBCLFJKLI-UHFFFAOYSA-N 249.270 1.255 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CN)C[C@H]2C1 72208614 KRLUHUHTEQKZGN-CABZTGNLSA-N 226.320 1.592 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ncncc1C 72381454 BPPZBGWROOXLJK-LLVKDONJSA-N 219.288 1.859 0 40 BDAB Cc1ccc(N2CCC[C@@H]2c2cc[nH]n2)nn1 72357415 XKDOFCFPTZCPFP-LLVKDONJSA-N 229.287 1.850 0 40 BDAB Cc1ccc([C@H](O)Cn2cccn2)cc1 44182877 KQFMRAACRRGMJU-GFCCVEGCSA-N 202.257 1.925 0 40 BDAB C[C@@H]1CNC[C@@H](CNC(=O)OC(C)(C)C)C1 84237613 WIBUZVNGCRFGHO-UWVGGRQHSA-N 228.336 1.757 0 40 BDAB CCCCOc1cc2ncc(C(N)=O)c(C)n2n1 225725315 HDHWOOFHICWWPV-UHFFFAOYSA-N 248.286 1.316 0 40 BDAB COC(=O)NCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 48889308 SEZCGFAIABEBKT-OPRDCNLKSA-N 242.319 1.283 0 40 BDAB Clc1ccccc1CCN1CCNCC1 41245319 LXPPFUQUPZHDOE-UHFFFAOYSA-N 224.735 1.788 0 40 BDAB Cc1ccc2c(c1)C[C@@H](C(=O)O)CC2=O 84248905 DQANNWAXNIEKIL-SECBINFHSA-N 204.225 1.825 0 40 BDAB O=C(N[C@@H]1CCCOC1)c1cccs1 82473451 WLIMAMFVYHBEFP-MRVPVSSYSA-N 211.286 1.657 0 40 BDAB O=C(O)/C=C/c1ccncc1Br 82294924 MFOGFLTZMUQQDC-OWOJBTEDSA-N 228.045 1.942 0 40 BDAB COc1ccc(Cl)c(N2CCNCC2)c1 43318000 GNNSHUNRDUGDAT-UHFFFAOYSA-N 226.707 1.758 0 40 BDAB Cc1ccoc1C(=O)N[C@H]1CCO[C@H]1C 95449690 GQSPOBFRSAOATQ-IUCAKERBSA-N 209.245 1.495 0 40 BDAB Cc1cnc(C(=O)N[C@H]2CCC[C@H]2F)cn1 334344812 TUTXEPORCCWQGR-BDAKNGLRSA-N 223.251 1.405 0 40 BDAB COC(=O)c1c(Cl)cnc(N)c1Cl 98175468 NYWULXVWTHWHSM-UHFFFAOYSA-N 221.043 1.757 0 40 BDAB CCCS(=O)(=O)CC(=O)Nc1ccsc1 96412496 ICADZQMEHMBLKM-UHFFFAOYSA-N 247.341 1.511 0 40 BDAB F[C@H]1CCNC[C@]12CCN(Cc1ccncc1)C2 96241247 PAYRGVYUQFNYRC-KBPBESRZSA-N 249.333 1.605 0 40 BDAB Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)CN2 96509740 BMQRVUFTLLGIAS-SNVBAGLBSA-N 227.267 1.636 0 40 BDAB Fc1cccc(N[C@H]2CO[C@@]3(CCNC3)C2)c1 96220027 LXCJXVRSQHKXCM-OLZOCXBDSA-N 236.290 1.759 0 40 BDAB Cc1ccc(S(=O)(=O)N2C[C@H](C)[C@H]2C)o1 336298942 XHAWPMSWHQPOKW-IONNQARKSA-N 229.301 1.617 0 40 BDAB NC[C@H]1CCCCN1CCCN1CCCCC1 96523588 ZRKQOUYVTVFHSG-CQSZACIVSA-N 239.407 1.676 0 40 BDAB CC(C)[C@@H]1C[C@H]1C(=O)N(C)[C@@H]1CCCNC1 242548691 LTOJGMARRMZDEK-GRYCIOLGSA-N 224.348 1.489 0 40 BDAB Cc1nc([C@@H]2CCNC2)c2sccn12 257260889 LEXVMNPQIKUQID-MRVPVSSYSA-N 207.302 1.781 0 40 BDAB CNC[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 252492949 MYCOBMTYLKGGMC-RKDXNWHRSA-N 232.299 1.553 0 40 BDAB O=C1c2cccnc2C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 254130624 FUMXYMLONDPFTF-OINDSLJFSA-N 225.247 1.899 0 40 BDAB Cn1cc(CNCc2ccnn2C(F)F)cn1 256051593 JTWCMYVXLCZTHQ-UHFFFAOYSA-N 241.245 1.302 0 40 BDAB Cc1ccccc1NC(=O)CNC(C)C 19274722 RJPULRXQCFFMOO-UHFFFAOYSA-N 206.289 1.932 0 40 BDAB COc1cccc([C@H](C)S(N)(=O)=O)c1 50350362 URXVKKPWKMSYAG-ZETCQYMHSA-N 215.274 1.045 0 40 BDAB C=CC(=O)N[C@@H]1COCc2ccccc21 585140615 HVDORRZXPOBNAR-LLVKDONJSA-N 203.241 1.560 0 40 BDAB C[C@H](O)c1cn(Cc2ccc(F)c(F)c2)nn1 148988091 HIUUGMLCQCNGAD-ZETCQYMHSA-N 239.225 1.658 0 40 BDAB CCC1CCC(N(CC(N)=O)C2CC2)CC1 52103561 KEAYROMWMZRKRQ-UHFFFAOYSA-N 224.348 1.905 0 40 BDAB O=C(O)C1(C(=O)Nc2ccccc2F)CC1 50290437 WSDNYZVNBWULFS-UHFFFAOYSA-N 223.203 1.629 0 40 BDAB Cc1cn2c(CCC(=O)O)csc2n1 61968125 SGNBWZKMIADADR-UHFFFAOYSA-N 210.258 1.721 0 40 BDAB in-vitro CCOc1ccc(CC(=N)N)cc1OCC 1437492 WCFNETDVAPPWRV-UHFFFAOYSA-N 222.288 1.962 0 40 BDAB Cc1nc(C(N)=O)ccc1Br 90411429 RVLQAJVSZQBQCT-UHFFFAOYSA-N 215.050 1.251 0 40 BDAB in-vitro O[C@H]1COC[C@H]1NC1CC(c2ccccc2)C1 195558922 BJWQSQIUOIJNNJ-PQAZSJQKSA-N 233.311 1.282 0 40 BDAB Cc1[nH]cnc1CN1CCC[C@H](c2ccn[nH]2)C1 205692039 WZQAKGTXDKEPCF-NSHDSACASA-N 245.330 1.821 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@]12CCNC2 257936524 BRHOFHYRZALSMU-JOYOIKCWSA-N 244.310 1.697 0 40 BDAB Nc1cc(Nc2ccccc2)nc(=O)[nH]1 18058410 STUWEJLHBZGVES-UHFFFAOYSA-N 202.217 1.096 0 40 BDAB Cc1cc(CCC2(O)CCNCC2)on1 19927070 XVELIFOFOVKLCQ-UHFFFAOYSA-N 210.277 1.030 0 40 BDAB CC[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)CC 1763851 GHAWCKLCPDZIKY-GOPXOUGQSA-N 226.320 1.372 0 40 BDAB CCOC(=O)c1cc(-c2ccnn2C)on1 259564832 CPLBNOJZRYSYDY-UHFFFAOYSA-N 221.216 1.252 0 40 BDAB Cn1ncc2c(N3C[C@H]4C[C@H]3CS4)ncnc21 585149270 DRHHJTLVYXBHDT-JGVFFNPUSA-N 247.327 1.057 0 40 BDAB CNC(=O)c1cc(F)c(F)c(O)c1F 34612066 FDVOAESRSGPUIX-UHFFFAOYSA-N 205.135 1.169 0 40 BDAB Cn1ncc2ccc(/C=C/C(=O)O)cc21 36533404 RFCQRRWVAQANFH-HWKANZROSA-N 202.213 1.671 0 40 BDAB COc1ncc(NC(=O)c2ccncc2)cn1 75172096 ILZJNOLYUKULSV-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB Cc1ncn(CC(=O)N2CCC[C@H](C)C2)c1C 79100032 QBOPZKVXOCJJRX-JTQLQIEISA-N 235.331 1.758 0 40 BDAB CC(C)(C)OC(=O)C[C@](C)(O)C1CCNCC1 669370496 NPLHJFGZFZYBKX-ZDUSSCGKSA-N 243.347 1.469 0 40 BDAB C[C@]1(c2ccnc3ccnn23)CCCN1 585178914 NZWHPOSADPHDFJ-LLVKDONJSA-N 202.261 1.328 0 40 BDAB CC[C@](N)(C(=O)O)c1ccc(Cl)cc1 1675134 UQQIZSMUAOFTCM-SNVBAGLBSA-N 213.664 1.989 0 40 BDAB biogenic CN(c1ncc(Cl)cn1)[C@@H]1COC[C@H]1F 585385917 KXYUDIHWDHACJV-HTQZYQBOSA-N 231.658 1.303 0 40 BDAB CN(C)[C@@H]1COC[C@H]1Oc1ccc(Cl)cn1 585654952 OLWAJDBJGLBJJP-NXEZZACHSA-N 242.706 1.443 0 40 BDAB CN1CC[C@H](CNC(=O)c2cc(Cl)c[nH]2)C1 105567944 QAFILSRQEAVSMT-MRVPVSSYSA-N 241.722 1.350 0 40 BDAB S=C1NCC[C@@H](COc2ccccc2)O1 771 NIPRGEWHJUTVQK-JTQLQIEISA-N 223.297 1.729 0 40 BDAB in-man CCOC(=O)c1noc(-c2ccoc2)n1 20357997 NRBAMAXVTKOARH-UHFFFAOYSA-N 208.173 1.506 0 40 BDAB CCN(Cc1ccco1)C(=O)c1ccc(O)nn1 31423682 ATAUFUWQQDNLMO-UHFFFAOYSA-N 247.254 1.438 0 40 BDAB COCC(=O)NCCCN1C[C@@H](C)C[C@H](C)C1 40541014 AHIUQUKVWJYNCT-RYUDHWBXSA-N 242.363 1.117 0 40 BDAB c1cc2c(cc1-n1cnnc1)OCCO2 45958148 HYWGYCKZCZVPDI-UHFFFAOYSA-N 203.201 1.039 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CCCN2)c1 11754414 PTKSINOHCHYASA-NSHDSACASA-N 204.273 1.686 0 40 BDAB O=C(O)[C@H]1COCO[C@H]1c1ccccc1 1563581 QGAFNKUBBZILNP-UWVGGRQHSA-N 208.213 1.433 0 40 BDAB C[C@H]1[C@H]2C[C@H]([C@H](S(=O)(=O)O)C2=O)C1(C)C 1635166 WQESTXBGOYWEQR-SZACMFPPSA-N 232.301 1.124 0 40 BDAB COc1nc(OC)nc(-c2ccccc2)n1 2017375 MBOHQAALDUADLU-UHFFFAOYSA-N 217.228 1.556 0 40 BDAB CCc1nc(C)ncc1C(=O)N1C[C@H]2CC[C@H]1C2 102074180 WMHNHMWDCJHDPJ-QWRGUYRKSA-N 245.326 1.972 0 40 BDAB CN1CCO[C@H]1c1ccc([C@H]2OCCN2C)cc1 4896944 DUTXCVOALBGTMN-OKILXGFUSA-N 248.326 1.608 0 40 BDAB Cc1n[nH]c(=O)nc1N[C@@H]1CCCC[C@@H]1C 11990994 RLLGMGSYYCSQDW-IONNQARKSA-N 222.292 1.464 0 40 BDAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NC1CC1 32942947 LAFNJLRNXMFPDJ-QMMMGPOBSA-N 249.266 1.461 0 40 BDAB Cc1csc(S[C@@H]2CCNC2)n1 51784006 NRXSDJAADNHNSB-SSDOTTSWSA-N 200.332 1.906 0 40 BDAB O=C(N[C@H]1CCN2CCCC[C@H]12)c1ccoc1 46996959 SUTDZVVGZFTBBD-NWDGAFQWSA-N 234.299 1.636 0 40 BDAB CCOCC(=O)N[C@@H]1C[C@@H](OCC)C12CCC2 76022197 DHIZYXMGHOXKIR-GHMZBOCLSA-N 241.331 1.487 0 40 BDAB Fc1cccc(-c2[nH]nc3c2CNCC3)c1 25336397 UQWCTORHRVKVAN-UHFFFAOYSA-N 217.247 1.862 0 40 BDAB in-vitro CN(C)c1ccc(C(=O)N2CCC(O)CC2)cc1 12545414 GRRILRLKQGSITD-UHFFFAOYSA-N 248.326 1.350 0 40 BDAB CC[C@H]1CCCCN1CC(=O)NC(C)C 57828823 ZOLBMLNQTXXNHL-NSHDSACASA-N 212.337 1.776 0 40 BDAB Cc1nc(NC=O)ccc1Br 62701871 INAQGFPZTARVLK-UHFFFAOYSA-N 215.050 1.721 0 40 BDAB C[C@H]1C[C@H](C)CN(Cn2ncn(C)c2=S)C1 3258232 FATKEDMXBKALTO-UWVGGRQHSA-N 240.376 1.886 0 40 BDAB COC(=O)[C@@H](N)C[C@H]1CNc2ccccc21 64219459 KXWLCQZBNINEFO-WPRPVWTQSA-N 220.272 1.086 0 40 BDAB CCN[C@H](C(N)=O)c1ccc(F)c(F)c1 36379438 SEFBBQVIYSWSIJ-VIFPVBQESA-N 214.215 1.101 0 40 BDAB O=C(COC(=O)/C=C/c1ccccc1)NC1CC1 3390959 KEBNITAKBHDOQT-RMKNXTFCSA-N 245.278 1.522 0 40 BDAB CN(CCC(=O)O)C(=O)CC1=CCCCC1 82457454 HFEXTMDWWKOPKI-UHFFFAOYSA-N 225.288 1.810 0 40 BDAB Cc1cc(C(=O)NC2CC2)c2c(C)noc2n1 14263047 DTYRACSWPAVIDS-UHFFFAOYSA-N 231.255 1.732 0 40 BDAB O=C(NCc1ccc(F)cc1)C1=COCCO1 5466887 ZOTUUXDXJOKDMY-UHFFFAOYSA-N 237.230 1.330 0 40 BDAB COC(=O)c1ccccc1NC(=O)CSC 9390118 OAOCDEPVTXCLBW-UHFFFAOYSA-N 239.296 1.775 0 40 BDAB OCc1noc(-c2cccc(Cl)c2)n1 71621008 FTUJTACQXOHQHE-UHFFFAOYSA-N 210.620 1.882 0 40 BDAB in-vitro Cc1nnc(N(C)C[C@@H](C)C(=O)O)s1 83583296 KSYVRZUNVFPXIZ-RXMQYKEDSA-N 215.278 1.003 0 40 BDAB Cc1nn(C)c(C)c1CNCC1(O)CCCC1 96479278 KWDVNINYDIORPE-UHFFFAOYSA-N 237.347 1.432 0 40 BDAB COCCN1CCc2cc(N)ccc2C1 117624976 MNNGZDYGFVCNND-UHFFFAOYSA-N 206.289 1.273 0 40 BDAB CC(=O)O[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1 213070922 KSRJRUTXLAQMEK-NXEZZACHSA-N 241.287 1.771 0 40 BDAB Cc1cc(C(=O)NCCCN(C)C)c(C)o1 72619535 GXFVMSOKGVWRPH-UHFFFAOYSA-N 224.304 1.578 0 40 BDAB c1nc(N2C[C@H]3CCCC[C@H]3C2)c2nc[nH]c2n1 95408696 CGBFRPMOQHGLIO-AOOOYVTPSA-N 243.314 1.979 0 40 BDAB C=CCCC(=O)N[C@H]1CC[C@H](C(=O)O)C1 85006746 WLGFLSDIZQDXAE-IUCAKERBSA-N 211.261 1.322 0 40 BDAB C[C@@H](N)C(=O)Nc1cc(C(C)(C)C)ccc1O 95956857 JKQVZGZIQLUWFM-MRVPVSSYSA-N 236.315 1.975 0 40 BDAB Cc1nc(CNC(=O)Nc2ccccc2F)n[nH]1 75139316 BWMPJXBCSZJDCY-UHFFFAOYSA-N 249.249 1.574 0 40 BDAB COCCCNC(=O)c1ccc(C)c(N)c1 20194710 VVNJYSDUWIOYGA-UHFFFAOYSA-N 222.288 1.344 0 40 BDAB N[C@@H](CCn1ccnc1)c1ccccc1 4343555 PCQUTABEOMKBTK-LBPRGKRZSA-N 201.273 1.973 0 40 BDAB Cc1ccccc1/C=C/C(=O)N[C@@H](C)CO 32803351 LHOCIRAREVNAKF-AEZGRPFRSA-N 219.284 1.505 0 40 BDAB C[C@@H]1N[C@H](C(F)(F)F)CC[C@@H]1C(=O)O 217521715 ZSEDKQDGIQFIOP-ZLUOBGJFSA-N 211.183 1.390 0 40 BDAB NCCc1nc(-c2c(F)cccc2F)no1 74010337 FOCYFQJLUCGDAR-UHFFFAOYSA-N 225.198 1.516 0 40 BDAB O=c1cc(Cl)nc(-c2ccncc2)[nH]1 217733584 KWXBUMYDOWNVTQ-UHFFFAOYSA-N 207.620 1.485 0 40 BDAB CCN(Cc1ccc(F)cc1)C(=O)[C@H](C)N 79420288 FHRUBQMTCXDQQH-VIFPVBQESA-N 224.279 1.521 0 40 BDAB O=C(Nc1ccc(Cl)cc1)C1=NCCN1 32218053 RZAWRNCDJSLNAA-UHFFFAOYSA-N 223.663 1.280 0 40 BDAB Cc1ccc([C@H]2NC(=N)NC(=S)N2)s1 34927028 HCMIISLVGVHTMT-LURJTMIESA-N 226.330 1.057 0 40 BDAB CN1CCC[C@H]1c1ccc(N2CCOCC2)cn1 72374369 KUIQRYLONPCFSO-AWEZNQCLSA-N 247.342 1.685 0 40 BDAB C=CS(=O)(=O)N[C@@H]1CCOc2ccccc21 667988059 DFWCZDSNPBSXDN-SNVBAGLBSA-N 239.296 1.573 0 40 BDAB CCN(C(=O)[C@H](C)N)[C@H]1CCCC[C@@H]1N(C)C 79407259 KEBPBVLTDLEJFZ-SRVKXCTJSA-N 241.379 1.055 0 40 BDAB CN[C@@H]1CCc2c1ccc(OC)c2OC 42405193 IJMQNRQFTPOIEM-SNVBAGLBSA-N 207.273 1.911 0 40 BDAB CC[C@H]1CCCC[C@@H]1NS(C)(=O)=O 48345974 PJWOMHMDVNPUQD-IUCAKERBSA-N 205.323 1.504 0 40 BDAB CC(C)(C)c1ccc(NS(C)(=O)=O)nn1 225586370 GADXPGTYAVUQDK-UHFFFAOYSA-N 229.305 1.146 0 40 BDAB COC(=O)c1cccn1Cc1ccco1 223721759 DGEYETVZVPLTGM-UHFFFAOYSA-N 205.213 1.916 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccc(OC)cc1 81907147 XBTNGYCZKDBNHG-UHFFFAOYSA-N 242.296 1.313 0 40 BDAB COC(=O)[C@H](O)c1cc(F)cc(F)c1 84199464 UZOWGTYLHKCRKG-MRVPVSSYSA-N 202.156 1.171 0 40 BDAB COc1ccccc1[C@@H]1CN(C)C[C@H]1C(=O)O 82333246 QLKLSIYMKMAKSD-WDEREUQCSA-N 235.283 1.425 0 40 BDAB CC(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1 41421344 OKEZEKZIODUEIN-GXFFZTMASA-N 219.284 1.995 0 40 BDAB COc1cc(C)c(C(=O)N(C)C)cc1OC 41125999 HQLPFHIYHIHPHZ-UHFFFAOYSA-N 223.272 1.714 0 40 BDAB COc1cc(C(=O)Nc2cccnc2)ncn1 225527005 SYQAVGFQQFNBDL-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB O=C1CSc2cc(Cl)c(C(=O)O)nc2N1 91297247 AJXKJDTWXSWNQS-UHFFFAOYSA-N 244.659 1.477 0 40 BDAB CC(C)c1csc(N2C(=O)CN(C)C2=O)n1 335950573 PVJXTOCZEGBYDW-UHFFFAOYSA-N 239.300 1.665 0 40 BDAB CCn1ccc(-c2nc([C@H]3CCCNC3)no2)n1 96511448 WRWXWDRILQRNBJ-VIFPVBQESA-N 247.302 1.420 0 40 BDAB O=c1oc(C(F)(F)F)nc2cnccc12 95096493 KCKMEXDVFZFTFO-UHFFFAOYSA-N 216.118 1.602 0 40 BDAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2CN)cc1 242498664 HMWLFUBGCFWOGW-QJPTWQEYSA-N 239.340 1.080 0 40 BDAB COC(=O)c1cn[nH]c1-c1cccnc1 259796938 OAEPJTYGWHPCEM-UHFFFAOYSA-N 203.201 1.258 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)[C@H]1C[C@@H]1C)C2 585093688 AYCZRPDQFRNMEF-AXFHLTTASA-N 239.315 1.049 0 40 BDAB C[C@H]1CN(CC(=O)Nc2ccccc2)C[C@H](C)O1 14194901 VBCPUBPXAKQFMO-RYUDHWBXSA-N 248.326 1.734 0 40 BDAB Cc1csc(CNC(=O)c2cnsn2)n1 48890580 FGLPMXPAPZXYQS-UHFFFAOYSA-N 240.313 1.233 0 40 BDAB CC[C@H](C)C(=O)NCCc1cn2c(n1)CCCC2 69454190 DZPILTKOGBYNIF-NSHDSACASA-N 249.358 1.924 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1N[C@H]2CC[C@@H]1C2 953095531 WMQMULJRGRUCJU-UTLUCORTSA-N 226.320 1.652 0 40 BDAB FC(F)(F)C(F)(F)OC[C@H]1CCCN1 91252386 QCBAZMVMKIOSFG-RXMQYKEDSA-N 219.153 1.910 0 40 BDAB CCOCCn1nc(C)c(CCO)c1C 97115004 PWYLIAYMLHCJIR-UHFFFAOYSA-N 212.293 1.071 0 40 BDAB CCn1cc(OC[C@H](O)COC(C)C)cn1 193558232 PNOFXQMSOGZRQJ-SNVBAGLBSA-N 228.292 1.068 0 40 BDAB CCCC[C@@H](CC)CNC(=O)/C=C\C(=O)O 31342593 GKRPTTYZZLGANE-GQYWMQPJSA-N 227.304 1.960 0 40 BDAB Cn1cc(-c2n[nH]cc2Br)cn1 12357641 KFDMAELXRTZPPX-UHFFFAOYSA-N 227.065 1.573 0 40 BDAB CCOC(=O)[C@H](N)CS[C@@H]1CCCCO1 19805064 QGZKVZJVXAQCSO-RKDXNWHRSA-N 233.333 1.137 0 40 BDAB NNc1ncnc2c1sc1ncccc12 161781 BWDIWBDALAXXHK-UHFFFAOYSA-N 217.257 1.525 0 40 BDAB CCc1ccc(C(=O)O)cc1S(C)(=O)=O 37227905 UZXZPWZXZMHXNQ-UHFFFAOYSA-N 228.269 1.351 0 40 BDAB in-vitro COc1ccc2nc(-c3nonc3N)[nH]c2c1 38387017 GNLVSCJDSUIBIB-UHFFFAOYSA-N 231.215 1.204 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCNC1 19409877 NCQGMKPOEJHWRJ-WCQYABFASA-N 244.338 1.964 0 40 BDAB COc1ccc(C)cc1-n1ccc(C(=O)O)n1 20475888 PHXPHNJWLWDHLM-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB in-vitro CCN(CC)c1ncnc2c1cnn2C 116876 RWJRDAVATGEWAL-UHFFFAOYSA-N 205.265 1.210 0 40 BDAB CC(C)=CCCC1=CC[C@@H]2C(=O)NNC(=O)[C@@H]2C1 185873 XNYXRJPOWCVJST-NWDGAFQWSA-N 248.326 1.846 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@H](n2cccn2)C1 69432112 ULBYBIIKSQLZRP-RYUDHWBXSA-N 249.314 1.226 0 40 BDAB O=C(NCCc1ccsc1)NC1CC1 46063216 VPNXDMIECPHWJW-UHFFFAOYSA-N 210.302 1.752 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2ccccc2F)O1 1564802 RXSACLWQEKULLL-OIBJUYFYSA-N 224.187 1.515 0 40 BDAB CC(=O)OCCc1cc2ccccc2oc1=O 1696202 LAPPZRPGVSNZCR-UHFFFAOYSA-N 232.235 1.899 0 40 BDAB O=C(N[C@H]1CCC[C@H]1O)c1ccccc1 1765860 YFOYMHATNNPFJC-WDEREUQCSA-N 205.257 1.330 0 40 BDAB CN(C)c1ccc(P(N(C)C)N(C)C)cc1 3164905 WCVJLSREVLVBBH-UHFFFAOYSA-N 239.303 1.813 0 40 BDAB CCCOc1ccc(C(=O)CCC(N)=O)cc1 2620800 FOFNRHZLJIFUBD-UHFFFAOYSA-N 235.283 1.924 0 40 BDAB COc1cc(CNC(=O)C2CCC2)ccn1 32902311 LJHRUSFTVBDJOJ-UHFFFAOYSA-N 220.272 1.507 0 40 BDAB CCc1ccccc1Nc1ncnc(N)n1 22126628 SNMWBPVEXMPPDV-UHFFFAOYSA-N 215.260 1.760 0 40 BDAB N[C@@H]1CCCN(Cc2cccnc2Cl)C1 52709617 OMBVUUXYYQSCMF-SNVBAGLBSA-N 225.723 1.658 0 40 BDAB COCCN(C)CC[C@H](N)c1ccccc1 42460288 KKNYJWAJPJRWHC-ZDUSSCGKSA-N 222.332 1.655 0 40 BDAB in-vitro CCOC(=O)N[C@H]1[C@@H](O)[C@]2(C)CC[C@@H]1C2(C)C 100364709 ZPRXYQLZYUPPGR-WTBMIXGQSA-N 241.331 1.918 0 40 BDAB O=C(O)C[C@@H](CC(=O)NC1CC1)c1ccccc1 57536207 XOKXPERYTNSONI-LLVKDONJSA-N 247.294 1.914 0 40 BDAB Cc1ccc(-n2c(N)c(N)c(=O)[nH]c2=S)cc1 12462098 RXBNZGVWEBOKDE-UHFFFAOYSA-N 248.311 1.368 0 40 BDAB CCCCNC(=O)C(=O)NCCC(C)C 59391858 YYXNYDZRCAPZRV-UHFFFAOYSA-N 214.309 1.065 0 40 BDAB Cc1ccc(C(=O)N2CCCNCC2)c(C)n1 55329926 JBFPFWJSCJBVCI-UHFFFAOYSA-N 233.315 1.134 0 40 BDAB CN(C(=O)c1cc[nH]n1)c1ccc(F)cc1 55751210 ZGYXOIKYNPHKNS-UHFFFAOYSA-N 219.219 1.825 0 40 BDAB CC(C)C[C@H](C(=O)O)N1CCCCC1=O 34979040 LAOWICUCZUETCI-SECBINFHSA-N 213.277 1.498 0 40 BDAB in-vitro CCOC(=O)c1cn2nc(C3CC3)sc2n1 52537285 CUKJYSZTWDKPPJ-UHFFFAOYSA-N 237.284 1.845 0 40 BDAB Cc1nc(COC(=O)C2(O)CCCC2)oc1C 58311222 FXTPSJLYULJSEI-UHFFFAOYSA-N 239.271 1.640 0 40 BDAB COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 58741971 VXVUKXOASODDMI-LBPRGKRZSA-N 249.291 1.788 0 40 BDAB C[C@H](SCC1CCCCC1)C(=O)NC(N)=O 69646895 WSADMJQLUCTELQ-QMMMGPOBSA-N 244.360 1.883 0 40 BDAB O=C(NC1CC1)c1ccc2cnncc2c1 408975986 DHWFCFONDMRYAI-UHFFFAOYSA-N 213.240 1.522 0 40 BDAB CCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1 13555654 ICQFTSMKSDNQTE-UHFFFAOYSA-N 236.300 1.163 0 40 BDAB CN[C@H]1CCN(c2ccccc2Cl)C1=O 49648540 ACQBHEWEEYOHKA-VIFPVBQESA-N 224.691 1.665 0 40 BDAB in-vitro CC(C)(NC(=O)[C@H]1CNC(=O)C1)c1ccccc1 65406003 NTGXNPXBATVQGP-SNVBAGLBSA-N 246.310 1.174 0 40 BDAB CCOC(=O)CC(=O)Nc1ccccc1 5325404 KJSKGJKEWQJVHV-UHFFFAOYSA-N 207.229 1.578 0 40 BDAB in-vitro FC(F)(F)c1cc(OC2CCNCC2)ncn1 83351168 MNHFKHSICJHKBU-UHFFFAOYSA-N 247.220 1.626 0 40 BDAB Cc1cnc(C(=O)N2CCc3ccccc32)cn1 6852419 LIBTZEYINQFIPY-UHFFFAOYSA-N 239.278 1.988 0 40 BDAB N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F 20285466 ZNXJGEZIJAPSKJ-QMMMGPOBSA-N 217.190 1.688 0 40 BDAB COc1cccc(C(=O)NC2CC2)c1OC 15517062 QGXZNXPJTWTCSZ-UHFFFAOYSA-N 221.256 1.596 0 40 BDAB CC(=O)c1c(N)c2ccccc2oc1=O 62716631 QVVNHTWDCSDDFG-UHFFFAOYSA-N 203.197 1.578 0 40 BDAB O=c1nc(NCCC2=CCCCC2)cn[nH]1 7996487 YWJZOPUUUJMHDB-UHFFFAOYSA-N 220.276 1.467 0 40 BDAB O=Cc1ccccc1OCCSCC(=O)O 20131602 RBBIZNRDQRBYQF-UHFFFAOYSA-N 240.280 1.696 0 40 BDAB Cn1ccnc1C(=O)Cc1ccc(F)cc1 70184072 ZVCYEGMPLPKWSF-UHFFFAOYSA-N 218.231 1.985 0 40 BDAB O=C(O)[C@H]1CCN(Cc2ccc(F)c(F)c2)C1 84056664 VVWGVDKQEDXDEX-VIFPVBQESA-N 241.237 1.871 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)Cn1ccnc1 96427114 HKQIHIOIDCRRDQ-LLVKDONJSA-N 223.320 1.824 0 40 BDAB CCc1ccc(O)c(NC(=O)[C@H](C)N)c1 87050083 MYGYHMGWYJAILV-ZETCQYMHSA-N 208.261 1.240 0 40 BDAB Cc1cc(NC(=O)CS[C@@H](C)[C@H](C)O)on1 79068761 OQUYDAXHGUPCNR-YUMQZZPRSA-N 244.316 1.424 0 40 BDAB CCCCNC(=O)N1CCC[C@@H](COC)C1 79101860 ZJBSRPPGSPFDTO-LLVKDONJSA-N 228.336 1.855 0 40 BDAB Cc1nc(Cn2nnnc2C2CCCC2)no1 84281489 VFCBQRQXAYQMJU-UHFFFAOYSA-N 234.263 1.070 0 40 BDAB COc1cccc(CO)c1Br 97437814 UYNFEAWRYONGMV-UHFFFAOYSA-N 217.062 1.950 0 40 BDAB in-vitro COCc1nc(C)cc(N[C@@H]2C=C[C@H](CO)C2)n1 95406837 PYBJODUBEZJCBP-WDEREUQCSA-N 249.314 1.280 0 40 BDAB CCSCCNC1(C(N)=O)CCCCC1 88545096 IPDLPUZQTVVQNY-UHFFFAOYSA-N 230.377 1.517 0 40 BDAB C[C@H](N[C@@H](C)C(C)(C)c1ccccc1)C(N)=O 95984751 GYJJGHOZDPXPON-QWRGUYRKSA-N 234.343 1.816 0 40 BDAB C[C@H]1CN(C(=O)C2(CN)CCCC2)C[C@@H]1C 86011816 KCVIRWCBBZUZTN-QWRGUYRKSA-N 224.348 1.620 0 40 BDAB Cc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)cc1 33434256 GUWSWNKPCZAEAA-QROSGCPLSA-N 233.267 1.598 0 40 BDAB COc1cc([C@H](N)C(=O)O)cc(Cl)c1O 72196425 ONYBTQBQSIQYOF-ZETCQYMHSA-N 231.635 1.139 0 40 BDAB OCCn1nnc2cc(Br)ccc21 72206788 UJYPWEMYHWHTAX-UHFFFAOYSA-N 242.076 1.186 0 40 BDAB CCCCn1cc([C@@H](C)OCCN)cn1 72219929 YGWAZLKYRRUDQO-SNVBAGLBSA-N 211.309 1.720 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H]1C[C@@H]2O 217897747 BQUFJPVUVCYXBL-DOLQZWNJSA-N 227.304 1.671 0 40 BDAB O=C(O)C[C@H]1CCc2sccc2C1=O 39039788 SAOLNPJPCPAMSO-ZCFIWIBFSA-N 210.254 1.968 0 40 BDAB NC1=NC(=O)C[C@H](c2ccc(Cl)cc2)N1 34797488 ZCAHHJRGQASZDY-MRVPVSSYSA-N 223.663 1.216 0 40 BDAB Cc1cc(C(=O)NCc2cccc(F)c2)nn1C 77591659 ALXJWWFTDZXKGF-UHFFFAOYSA-N 247.273 1.798 0 40 BDAB Fc1ccc(CNC[C@H]2CCCNC2)cc1 72202930 HYXPZNWGOSZZQO-LBPRGKRZSA-N 222.307 1.915 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCN(c2ncccn2)C1 72381829 FSJMMSJHAWYADX-SNVBAGLBSA-N 229.287 1.502 0 40 BDAB COc1cccc2c(NCCN)cc(C)nc12 222689748 RTHIFBSFCQXXOJ-UHFFFAOYSA-N 231.299 1.922 0 40 BDAB Cc1c(C(N)=S)nnn1-c1ccccc1 45918737 CUNAKQGQFLOQTH-UHFFFAOYSA-N 218.285 1.210 0 40 BDAB CN(C)c1nc(C(=O)O)c(Cl)s1 85396889 ZEBJJUVFXJEGKQ-UHFFFAOYSA-N 206.654 1.561 0 40 BDAB O=C(O)[C@@H](Cn1cnc2ccccc21)NC1CC1 45434142 JLVYRWYCXJBGFP-LLVKDONJSA-N 245.282 1.242 0 40 BDAB CC(C)OCCCC(=O)N(C)c1ccnn1C 195559478 SPSXGWQCDHUPHW-UHFFFAOYSA-N 239.319 1.588 0 40 BDAB Cc1cc(N)ccc1[C@H]1CCNC(=O)C1 199777459 IQGRBBXCQATVLM-VIFPVBQESA-N 204.273 1.571 0 40 BDAB CCC(=O)Nc1ccc2c(c1)c(O)nn2C 227164826 XKBFBLHLZZTFME-UHFFFAOYSA-N 219.244 1.627 0 40 BDAB Brc1n[nH]c([C@@H]2CCCO2)n1 49538591 OLLBRKSEJCGPHS-BYPYZUCNSA-N 218.054 1.419 0 40 BDAB O=C(NCCc1cccc(F)c1)C1CC1 61241845 PBSLDDAXLCZZAQ-UHFFFAOYSA-N 207.248 1.894 0 40 BDAB Nc1nn(-c2ccc(Cl)cn2)nc1Cl 89262608 JTIJTURMVTYZDD-UHFFFAOYSA-N 230.058 1.551 0 40 BDAB CCC(=O)NS(=O)(=O)C1CCCCC1 193566191 RVNZTZBKWUMGBD-UHFFFAOYSA-N 219.306 1.175 0 40 BDAB O=C(CO)c1cccc(Br)c1 39619870 RSWPGWSYMLTIOH-UHFFFAOYSA-N 215.046 1.624 0 40 BDAB in-vitro c1cc2nc(C3CC3)n(C[C@H]3CO3)c2cn1 95096473 WCOTYXWVHXQCAY-VIFPVBQESA-N 215.256 1.708 0 40 BDAB COc1ccccc1Cn1cncc1C(=O)O 98213997 JCXJCESXUKIHCB-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB CC(C)CCn1ccc([C@@H](O)CCO)n1 242543373 JYUQPQSHZHHJGI-NSHDSACASA-N 212.293 1.345 0 40 BDAB CCC[C@@H](C)N1CCS(=O)(=O)C[C@@H](C)C1 249212145 DCDNZGDUOVHCKT-WDEREUQCSA-N 233.377 1.542 0 40 BDAB CC(C)n1c(O)nc(C(C)(C)C)cc1=O 256054183 VGANLFKCKYDOGC-UHFFFAOYSA-N 210.277 1.827 0 40 BDAB CCOC(=O)c1cn(C)nc1CN1CCCC1 575441312 BIIMTJDBLMMQGL-UHFFFAOYSA-N 237.303 1.193 0 40 BDAB CSCc1nc2ccccc2c(=O)[nH]1 47895568 VYEAIJBPDOAPKQ-UHFFFAOYSA-N 206.270 1.786 0 40 BDAB O=C(c1cc(Br)ccn1)N1CCC1 66308932 KQNQGXLZQVBIRC-UHFFFAOYSA-N 241.088 1.690 0 40 BDAB Brc1cncc(O[C@@H]2CCNC2)c1 70043694 HWVHEYWRYXQELV-MRVPVSSYSA-N 243.104 1.585 0 40 BDAB CCc1n[nH]c(S[C@@H](CC)C(=O)O)n1 76566135 VIPYDGRHNLEKDG-YFKPBYRVSA-N 215.278 1.322 0 40 BDAB Cc1cc(C)cc(CNCC[S@@](C)=O)c1 89585248 YEOVXPAKIRPGFJ-HNNXBMFYSA-N 225.357 1.772 0 40 BDAB CO[C@@H]1[C@H](C)[C@@H](NCc2cc[nH]n2)C1(C)C 95463497 ZZDPUBQGSLYFJB-FBIMIBRVSA-N 223.320 1.559 0 40 BDAB Cc1occc1C(=O)N1CCCC[C@@H]1[C@@H](C)O 97046415 YTKWOMLEHKQUNW-BXKDBHETSA-N 237.299 1.964 0 40 BDAB O=C(O)c1cc(Cl)sc1S(=O)(=O)O 39295950 GMZNETLJONKHHD-UHFFFAOYSA-N 242.661 1.346 0 40 BDAB CC[C@H](O)/C=C1\OC(=O)C2=C1CCC=C2 31168114 XKAWDGBGOZLBRY-CLUBXZQOSA-N 206.241 1.845 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N1C[C@@H](CN)C2(CCC2)C1 575447784 VKMDKKHRQMROON-SNVBAGLBSA-N 240.347 1.982 0 40 BDAB Cc1nnc(Nc2ccccc2C(=O)O)nc1O 5154644 XOGJDEZHKYGEJB-UHFFFAOYSA-N 246.226 1.327 0 40 BDAB CCOC(=O)[C@@]1(CC(C)C)CCOC1=O 5575590 IAZIZKBFBPHQLF-NSHDSACASA-N 214.261 1.529 0 40 BDAB COc1ccc([C@@H]2CCNC2)cc1OC 19785220 HQHZEQCBQADPSO-SNVBAGLBSA-N 207.273 1.781 0 40 BDAB CC1=C[C@@H](O/C=C2\C(=O)O[C@H]3C=CC[C@@H]23)OC1=O 5430567 BRUYQMXQRFVVMG-PQKZJTLCSA-N 248.234 1.218 0 40 BDAB Cn1cnnc1NC(=O)CCC1CCC1 157119768 SZHALZSMJPGJBB-UHFFFAOYSA-N 208.265 1.334 0 40 BDAB Cc1cnc(N2C[C@@H]3CCCC[C@]3(CO)C2)nc1 1888843704 VFLLXPNAPKPEIM-GXTWGEPZSA-N 247.342 1.774 0 40 BDAB C[C@H](CNC(=O)c1cccnc1)N1CCCC1 36077095 WSEQROPRIXPTAS-LLVKDONJSA-N 233.315 1.296 0 40 BDAB CC1CC(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)C1 1565552807 XPXQKMQXEWJZKT-XQEWSXQJSA-N 223.316 1.668 0 40 BDAB CN(C)[C@@H]1CCC[C@H]1Oc1ccccn1 585654956 OMDLLCYASNTXHD-GHMZBOCLSA-N 206.289 1.943 0 40 BDAB Cc1n[nH]nc1C(=O)N1CCc2ccccc21 74702883 UDYOMJOBWZIDES-UHFFFAOYSA-N 228.255 1.316 0 40 BDAB COC[C@H](C)NC(=O)[C@]1(C)CC1(Cl)Cl 40161025 ZMSDOIMAGXDBHD-XPUUQOCRSA-N 240.130 1.721 0 40 BDAB CC(C)(CNCc1cccnc1)N1CCOCC1 20120587 NQUNGHZLLIBSNC-UHFFFAOYSA-N 249.358 1.282 0 40 BDAB CCCc1noc(CN2CCO[C@H](C)C2)n1 40489790 YQMGEWFOZLZWNN-SECBINFHSA-N 225.292 1.243 0 40 BDAB Cc1ccnc(NC(=O)c2ccc(=O)[nH]c2)c1 20304788 MBJUSMYVXCNISW-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB Cc1ccccc1C1=NO[C@H](C(=O)O)C1 20594078 LGUIIQKRAPDXBD-JTQLQIEISA-N 205.213 1.573 0 40 BDAB COc1cccc(CC(=O)Nc2n[nH]c(C)n2)c1 69701914 YCWRJQKPGQSMAZ-UHFFFAOYSA-N 246.270 1.303 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCO2 1672316 SEACYFQFBLSTIZ-HTQZYQBOSA-N 206.197 1.603 0 40 BDAB CN1C(=O)N[C@](C)(c2cccs2)C1=O 1711369 KOZZEODPQIRYSD-SECBINFHSA-N 210.258 1.145 0 40 BDAB c1ccc(-c2ccc(-n3cnnc3)nn2)cc1 343948 HENVFLJKMGHXLT-UHFFFAOYSA-N 223.239 1.724 0 40 BDAB CC(C)[C@H](N)C(=O)Nc1ccc(F)cc1 11958623 KPNFBSUXROXSCA-JTQLQIEISA-N 210.252 1.748 0 40 BDAB COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2(OC)OC 103707662 PSDMDXYMOWJTEU-QWRGUYRKSA-N 242.315 1.975 0 40 BDAB CCOc1c(CNC[C@H](C)O)cccc1OC 8253474 RTLMAEXWXWLUIE-JTQLQIEISA-N 239.315 1.564 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1c1ncnc(N)n1 8731944 PGUVUZJCNZIMIZ-HTQZYQBOSA-N 207.281 1.221 0 40 BDAB C[C@@H]1CCCCN1c1ncc(C=O)cn1 8730928 YRRFEEZMSXQUSK-SECBINFHSA-N 205.261 1.668 0 40 BDAB CC(=O)O[C@@H]1C=C[C@@H]2[C@@H]3C=C[C@@H]([C@@H]21)C31OCCO1 101049418 GXDDVBOKXXNEHU-KSSYENDESA-N 248.278 1.279 0 40 BDAB C[C@@H]1C[C@H](OC[C@@H](O)CN)CC(C)(C)C1 12377992 KXHDTRSUOYXLSW-VWYCJHECSA-N 215.337 1.537 0 40 BDAB CCc1nnsc1C(=O)NCc1ccccn1 22688006 AVUUEKSSYNWNNI-UHFFFAOYSA-N 248.311 1.426 0 40 BDAB NC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C1 77538658 SZIRDOUJFKBZLN-JTQLQIEISA-N 222.263 1.769 0 40 BDAB CNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 3093095 CKDKPTHKKBZHHV-UHFFFAOYSA-N 246.188 1.390 0 40 BDAB COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100084146 BEBYNYCNFDDIFE-CRRMYELQSA-N 210.273 1.491 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101527058 CDJVJVQZLRKDHG-UZWSLXQKSA-N 247.342 1.975 0 40 BDAB Nc1cc(C(F)(F)F)nn1-c1ccccn1 26512279 UQIYULAKRHJWEO-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB COc1ccc(CC2CNC2)c(OC)c1OC 22157895 LBFNOEULVSTHAL-UHFFFAOYSA-N 237.299 1.474 0 40 BDAB O=S1(=O)N=C(O)c2cccc(Cl)c21 34566357 MEFGCTZWJIQTTR-UHFFFAOYSA-N 217.633 1.347 0 40 BDAB in-vitro O=C(NCC1CCC1)c1ccc2c(c1)OCCO2 26147309 SQODIWDQUXYBJG-UHFFFAOYSA-N 247.294 1.988 0 40 BDAB CCn1cc(CNCc2ccnn2CC)cn1 20349892 JFIZLGBUSRZPBR-UHFFFAOYSA-N 233.319 1.409 0 40 BDAB CCONC(=O)c1ccc2nc(C)c(C)nc2c1 58078021 RYYXWBBDWIOJSS-UHFFFAOYSA-N 245.282 1.928 0 40 BDAB CCOC(=O)N(C)CC(=O)N1CCCCC1 44950603 FROFZRUYYXXPEB-UHFFFAOYSA-N 228.292 1.087 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)Cn1ccccc1=O 12938484 KUGNVSJKKCNPEA-VXGBXAGGSA-N 248.326 1.543 0 40 BDAB CCCN(C)c1ccc(C(=O)NOC)cc1 49493077 VPLPGORUMSHNOK-UHFFFAOYSA-N 222.288 1.824 0 40 BDAB Cc1ccc2ncnc(NCCN(C)C)c2c1 6216581 ZBGYSPFRJJONAJ-UHFFFAOYSA-N 230.315 1.912 0 40 BDAB CC[C@H]1CN(CC(C)C)CCN1CCOC 69817481 OJGLILNDRKDKGE-ZDUSSCGKSA-N 228.380 1.685 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)N1CCCCCC1 19438317 IOJCWKJNLPDBKG-CQSZACIVSA-N 246.354 1.959 0 40 BDAB O=C1C[C@@]2(CCCCN2CC2CC2)CN1 306141608 WCAQEUUVJFNFQU-LBPRGKRZSA-N 208.305 1.141 0 40 BDAB Cn1cc(CNC(=O)Cc2ccccc2)cn1 27929087 WDTAOHHRGIQREE-UHFFFAOYSA-N 229.283 1.279 0 40 BDAB Cc1cccnc1NC(=O)C1CCNCC1 19814060 KALKIJXYAIIASF-UHFFFAOYSA-N 219.288 1.328 0 40 BDAB in-vitro C[C@@H](CN)N(C)Cc1c[nH]nc1C(C)(C)C 97095607 WSRNIYBNQDPGSV-VIFPVBQESA-N 224.352 1.486 0 40 BDAB COc1cccc(-c2noc([C@H]3CCNC3)n2)c1 62119659 CRTGAFLSKNGCCF-JTQLQIEISA-N 245.282 1.822 0 40 BDAB COC(=O)[C@H](C)SCCc1cccnc1 97165350 LPOAKGLQFRKZKJ-VIFPVBQESA-N 225.313 1.919 0 40 BDAB Cc1cc(C(=O)O)c(C)n1[C@H]1CCOC1 87783015 OFWBGOZIJRDZGC-VIFPVBQESA-N 209.245 1.765 0 40 BDAB C[C@@H]1C(=O)N(CCCCCCO)C(=O)[C@H]1C 95447078 LRTHKZZWVUNTGI-UWVGGRQHSA-N 227.304 1.180 0 40 BDAB CC(C)N1CC[C@H](N2C[C@H]3CC=CC[C@H]3C2)C1=O 98016290 IOIARESROGWGMG-MJBXVCDLSA-N 248.370 1.894 0 40 BDAB CCOC(=O)c1c(C)[nH]c(C(=O)NC)c1C 9954795 NCJDJNSOHQNUFR-UHFFFAOYSA-N 224.260 1.168 0 40 BDAB O=C(N[C@H]1CCCOC1)c1ccsc1 171693487 QKRANOXOGFBMAR-VIFPVBQESA-N 211.286 1.657 0 40 BDAB CCn1nc(C(=O)N2CCC[C@H](C)C2)cc1N 408716211 KABVJMVESZJOJT-VIFPVBQESA-N 236.319 1.357 0 40 BDAB CCCCNc1ccc(C(N)=O)cc1N 35330708 SADBBQTWUOHWFR-UHFFFAOYSA-N 207.277 1.580 0 40 BDAB Cn1cncc1CN1CC[C@@H](c2cc[nH]n2)C1 72187629 XAMOEMXCZBBQDH-SNVBAGLBSA-N 231.303 1.133 0 40 BDAB CC(C)CN(CC(C)C)C(=O)CNC1CC1 37395022 NQCLHJIQYPONKW-UHFFFAOYSA-N 226.364 1.879 0 40 BDAB O=C([C@@H]1C[C@H]1c1cccc(F)c1)N1CCNCC1 38478383 FDIWYIFTXYRORN-QWHCGFSZSA-N 248.301 1.361 0 40 BDAB O=C1C[C@@H](C(=O)O)c2ccc(F)c(F)c2N1 218689358 VSKVFQCMYSDIJV-RXMQYKEDSA-N 227.166 1.475 0 40 BDAB CC(=O)N1CCC[C@H](c2cnccn2)C1 72187657 WJXRZJGTQXKQML-JTQLQIEISA-N 205.261 1.203 0 40 BDAB NNc1nccnc1Sc1ccccc1 70451482 OWXJVRFHROBNMJ-UHFFFAOYSA-N 218.285 1.913 0 40 BDAB CC/C=C(\C)C(=O)NCC[C@H]1CCCNC1 215396527 RWKFFCXJNJDUTR-JXDHDYMSSA-N 224.348 1.849 0 40 BDAB NCC(=O)N(Cc1cnc(Cl)s1)C1CC1 79422103 XDSSLKRHQMYLPL-UHFFFAOYSA-N 245.735 1.246 0 40 BDAB Nc1cc2nccc(C(F)(F)F)n2n1 219925773 RGINGPJYASZKIZ-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB C=CC(=O)Nc1cc(OC)c(OC)c(OC)c1 36334195 OTGLDDUPTBGBIT-UHFFFAOYSA-N 237.255 1.837 0 40 BDAB COC[C@H](C)OC(=O)c1ccccc1OC 79102151 XGMNMSUTHYMDEI-VIFPVBQESA-N 224.256 1.887 0 40 BDAB C[C@@H](N)c1cnc(Br)nc1 39121225 VWFPJRNUJAIEFO-SCSAIBSYSA-N 202.055 1.259 0 40 BDAB N[C@H](Cc1cc(Cl)ccc1F)C(=O)O 39712894 FXDFUITYRFFOBD-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB CC(=O)N1CCO[C@@H](c2cccc(C)n2)C1 72381512 KABROZUIOFUVCF-GFCCVEGCSA-N 220.272 1.310 0 40 BDAB COc1ccc2[nH]cc(CC(=O)NC3CC3)c2c1 82299022 LLWAZSVPSLOYIK-UHFFFAOYSA-N 244.294 1.998 0 40 BDAB CCCc1ccccc1C[C@H](N)C(=O)O 138348795 OAJXFUYBJKKMAE-NSHDSACASA-N 207.273 1.594 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1cnc(C2CC2)nc1 89922014 SMMCTVBZFTUCPY-OIBJUYFYSA-N 217.272 1.949 0 40 BDAB CC(=O)c1c[nH]c2ccc(F)cc2c1=O 40176331 GNUMBLIYEBKOPJ-UHFFFAOYSA-N 205.188 1.870 0 40 BDAB CC(=O)c1ccc(N2CCOCC2=O)c(F)c1 199776154 BVKLQTGEPXPUPX-UHFFFAOYSA-N 237.230 1.392 0 40 BDAB CC(C)C[C@H](CO)NC(=O)N[C@H]1CC=CCC1 195541815 DEQUFGFYXRJMCT-NWDGAFQWSA-N 240.347 1.801 0 40 BDAB Cc1nn(C)c(C)c1[C@H](O)C1(CN)CCC1 85395969 URXCEDYVPWTDMG-NSHDSACASA-N 223.320 1.199 0 40 BDAB CC(C)(C)c1cc(S(=O)(=O)O)ccc1O 196637618 ICAQVMVGQYIZGG-UHFFFAOYSA-N 230.285 1.936 0 40 BDAB Cc1nn(C)cc1CN(C)Cc1ccccc1N 96523734 LTLFSCSMAKYPDX-UHFFFAOYSA-N 244.342 1.943 0 40 BDAB Cc1ocnc1CNC(=O)c1cc(F)c[nH]1 335319464 MJZZULVROAGFKL-UHFFFAOYSA-N 223.207 1.380 0 40 BDAB C[C@@H](NC(=O)C1CC2(CCC2)C1)c1ncnn1C 335442141 QUHVAQDUWYUDGX-SECBINFHSA-N 248.330 1.573 0 40 BDAB N[C@@H]1CCN(Cc2cc(-c3cccs3)[nH]n2)C1 96523474 YFWWSJSUBCLCDN-SECBINFHSA-N 248.355 1.671 0 40 BDAB c1ccc(C2=NOC3(CCNCC3)N2)cc1 96517305 ZAXBBBVYBCEHEJ-UHFFFAOYSA-N 217.272 1.048 0 40 BDAB CO[C@@H](C)C(=O)N1CCN(C)Cc2ccccc21 95349775 UGCAANIBLFMMDI-NSHDSACASA-N 248.326 1.500 0 40 BDAB Cc1n[nH]c(C)c1CCCN1CCC[C@@H](N)C1 96523540 HBAVAFDSHYELPT-GFCCVEGCSA-N 236.363 1.382 0 40 BDAB COc1cccc(NC(=O)[C@H]2CC[C@@H](N)C2)c1 97092543 UUCJWBLAOLUTBJ-VHSXEESVSA-N 234.299 1.761 0 40 BDAB COC(=O)c1ncc(C(F)(F)F)cn1 95642604 CLEWXSPKFWWHPA-UHFFFAOYSA-N 206.123 1.282 0 40 BDAB Cc1ccc(NC(=S)C(N)=O)c(C)c1 98175481 FFIWUHAIJYROJN-UHFFFAOYSA-N 208.286 1.528 0 40 BDAB COC[C@@H](C)C(=O)N1CCCc2cccc(O)c21 182948923 RLQJIOSSFIIUBG-SNVBAGLBSA-N 249.310 1.954 0 40 BDAB CN(c1ccsc1)[C@H]1CCCNC1=O 639735706 DSXXEDPTAVBAKR-VIFPVBQESA-N 210.302 1.463 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H]2CF)n1C 294080537 NHHLZNLSCJVUNW-SNVBAGLBSA-N 224.279 1.908 0 40 BDAB C[C@]1(OCc2ccccc2)CCS(=O)(=O)C1 575420425 HUGOTRYGTYTJBV-LBPRGKRZSA-N 240.324 1.780 0 40 BDAB CC(=O)Oc1cc(O)cc(O)c1C(C)=O 44135953 NJCUKDFYGDWNOS-UHFFFAOYSA-N 210.185 1.226 0 40 BDAB in-vitro CCCCNC(=O)c1nn(CC(F)F)cc1N 685936320 QMOXTQFALWDCDA-UHFFFAOYSA-N 246.261 1.260 0 40 BDAB C[C@@H]1OCC[C@]1(O)CNCc1ccccc1 98209911 OJZFCODDXKJJIK-AAEUAGOBSA-N 221.300 1.316 0 40 BDAB in-vitro CCCCS(=O)(=O)NC[C@H](O)[C@H](C)CC 96417507 VRIDJOFTIMDJGT-ZJUUUORDSA-N 237.365 1.113 0 40 BDAB Nn1cnnc1SCc1cccc(Cl)c1 5605824 PULNEEZPRSCOQX-UHFFFAOYSA-N 240.719 1.938 0 40 BDAB C[C@]1(c2nc3cccc(C(=O)O)c3[nH]2)CCCN1 1772715188 SPXSNCGWFXEQFK-CYBMUJFWSA-N 245.282 1.860 0 40 BDAB CC[C@@H](C)NC(=O)N[C@H](C)[C@@H]1CCCO1 13746274 QPPUIBBAACXHPI-BBBLOLIVSA-N 214.309 1.652 0 40 BDAB CCCNS(=O)(=O)c1ccsc1C(=O)O 15424094 HEBUULSHOJIZKJ-UHFFFAOYSA-N 249.313 1.135 0 40 BDAB Clc1nc(Br)nc2nc[nH]c12 15752737 VLGHYTLGJNPTEN-UHFFFAOYSA-N 233.456 1.769 0 40 BDAB in-vivo OCCOc1ccc(OCCO)c(Cl)c1 19075581 DTBVMKMYAMBIOQ-UHFFFAOYSA-N 232.663 1.082 0 40 BDAB COCCNS(=O)(=O)c1cc(C)sc1C 21870959 CYMZVBLPUJNXNZ-UHFFFAOYSA-N 249.357 1.290 0 40 BDAB CCN(CCC(=O)O)C(=O)OC(C)(C)C 38023268 UUQPKZVNVOFVOX-UHFFFAOYSA-N 217.265 1.718 0 40 BDAB COC[C@@H](C)NC(=O)/C=C/c1csc(C)n1 40488881 SKDQYQGYXUGBEK-WTSVBCDHSA-N 240.328 1.616 0 40 BDAB COC(=O)[C@H]1CC=CN1C(=O)OC(C)(C)C 16698085 WGCPPYJWSDCBNC-MRVPVSSYSA-N 227.260 1.683 0 40 BDAB Cc1cc(N2[C@H]3CC[C@@H]2CNC3)ccn1 723880769 FHWONCWWALQKES-TXEJJXNPSA-N 203.289 1.331 0 40 BDAB C[C@H](CNC(=O)[C@@H](C)N)c1ccccc1 40421833 FGZZESFJCUBUIA-NXEZZACHSA-N 206.289 1.254 0 40 BDAB O=C1CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 100670896 CQHXOMPXELMNFT-RYUDHWBXSA-N 243.262 1.545 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)CC(C)(C)C 40520826 WAFKOLUAOQERQY-JTQLQIEISA-N 223.320 1.824 0 40 BDAB CCOC(=O)c1cc(-c2nccs2)on1 1857794093 LQVUNQPNFAXCIQ-UHFFFAOYSA-N 224.241 1.975 0 40 BDAB COc1ccccc1NC(=O)c1ccc[n+](C)c1 364608 ATIXFBCMGRISQM-UHFFFAOYSA-O 243.286 1.772 0 40 BDAB Cc1ccc(N2CC[C@H](C(=O)O)C2=O)cc1C 11890869 XDTJOZZZMUUAAV-NSHDSACASA-N 233.267 1.741 0 40 BDAB in-vitro Cc1cccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)n1 70076544 RZYZSMRZDMUGTN-QWRGUYRKSA-N 233.315 1.212 0 40 BDAB CCN(CC)C(=O)N1C[C@@H]2CC[C@H](C1)N2C 1560212 IGWNZHDOSCBVCM-PHIMTYICSA-N 225.336 1.227 0 40 BDAB O=c1[nH]nc(Cc2ccc(Cl)cc2)n1O 1645983 KVINILXXNJBRJB-UHFFFAOYSA-N 225.635 1.053 0 40 BDAB C/C=C/C(=O)N[C@@H](O)C(Cl)(Cl)Cl 1675718 GUODKJYNLURWKT-HRJJCQLASA-N 232.494 1.367 0 40 BDAB CC1(C)OC[C@@H](CCCCOC=O)O1 2042426 IDKJRAFCZFZORI-SECBINFHSA-N 202.250 1.481 0 40 BDAB O=C(O)c1cc(OCC2CCOCC2)ccn1 52151445 FLPYFOFRSOLXAH-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB COC(=O)c1cc(N)cn1Cc1ccccc1 41040304 MVJSZSVECHZHJN-UHFFFAOYSA-N 230.267 1.905 0 40 BDAB in-vitro CCCOc1ccc([C@@H]2CC(=O)N(C)C2=O)cc1 102069508 HDSWIIUZRKHMGC-LBPRGKRZSA-N 247.294 1.948 0 40 BDAB CCCCO[C@@H](C)COC[C@@H](C)OC[C@@H](C)O 4404561 LMDORHNSEVUFHU-FRRDWIJNSA-N 248.363 1.994 0 40 BDAB CC(=O)[C@@H]1C(=O)Nc2ccccc2[C@@H]1C 6525812 DNMLKCYZXUXTBP-WRWORJQWSA-N 203.241 1.947 0 40 BDAB CCO[C@H]1C[C@H]2C[C@H]1CN2Cc1cnn(C)c1 106801434 ZCAULSVFLKRSLO-XQQFMLRXSA-N 235.331 1.419 0 40 BDAB Cc1cc(F)ccc1-n1cc(CO)nn1 52221316 BUCIXARPEXIWAV-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB CCOc1cccc(CNC[C@H](C)O)c1 8325237 BJNSAXOVNYADGF-JTQLQIEISA-N 209.289 1.556 0 40 BDAB Cc1cc(C)n(-c2ccc3nnc(C)n3n2)n1 492752 WBEHZOSPCLOZLD-UHFFFAOYSA-N 228.259 1.235 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2ccc(F)c(F)c2)C1 84056667 VVWGVDKQEDXDEX-SECBINFHSA-N 241.237 1.871 0 40 BDAB Cc1ccc(C(=O)N(CC(=O)O)C2CC2)cc1C 37588456 HRGWTBZVJODBPH-UHFFFAOYSA-N 247.294 1.993 0 40 BDAB Cc1ccn([C@@H](C)[C@H]2CCCN2CCN)n1 22763124 TZNNEOLHPHZQRJ-NWDGAFQWSA-N 222.336 1.176 0 40 BDAB COc1ccc([C@H]2C[C@@]2(CN)CO)cc1OC 62713402 AWXFMNQIYDUJFS-ZWNOBZJWSA-N 237.299 1.129 0 40 BDAB CC(=O)CC(=O)c1ccc2c(c1)OCO2 26513704 FMKFSZUUHDNYCL-UHFFFAOYSA-N 206.197 1.577 0 40 BDAB NNc1nc2ccccc2c(=O)n1C1CCCC1 26947600 IBKSZQUAPIEWRK-UHFFFAOYSA-N 244.298 1.797 0 40 BDAB O=C(NCCc1cccs1)c1cc[nH]n1 44917518 PDLGDSVUUVZUSC-UHFFFAOYSA-N 221.285 1.444 0 40 BDAB Cc1n[nH]cc1CNCc1cccc2c1OCO2 37991380 JOYAOLSSDBHHHX-UHFFFAOYSA-N 245.282 1.737 0 40 BDAB Cc1ccnc(N2CCNCC2)c1Cl 29463497 GYLDNNSIAUVXSR-UHFFFAOYSA-N 211.696 1.453 0 40 BDAB CCOC(=O)c1ccc2[nH]c(=O)[nH]c2c1 38917012 OUTDXJNOFZUMGN-UHFFFAOYSA-N 206.201 1.033 0 40 BDAB in-vitro COC(=O)C[C@@H]1Oc2cc(C)ccc2NC1=O 49597404 VPFGKZCPJPHYFN-JTQLQIEISA-N 235.239 1.258 0 40 BDAB Nc1nc(SCCC(F)=C(F)F)n[nH]1 5624548 KNEFWNPHWXKJMN-UHFFFAOYSA-N 224.211 1.947 0 40 BDAB C[C@@H]1CCCN(CCNC(=O)N2CCCC2)C1 71933243 JLDKYVLDSVQGFS-GFCCVEGCSA-N 239.363 1.524 0 40 BDAB O=C(C[C@@H]1COCCN1)c1cccs1 72314765 WCTHKLKZKKEHEP-MRVPVSSYSA-N 211.286 1.309 0 40 BDAB in-vitro COc1ccccc1[C@@H](C)N(C)CCO 72309093 HHLYUDNCTVEXKS-SNVBAGLBSA-N 209.289 1.680 0 40 BDAB CCN(CC(C)(C)O)C(=O)Nc1cc(C)on1 72311220 UPMHYCRZBODJID-UHFFFAOYSA-N 241.291 1.608 0 40 BDAB Brc1ncc2n1CCCC2 75842549 SIPBOCCQDYQFJM-UHFFFAOYSA-N 201.067 1.982 0 40 BDAB C[C@H](CNC(=O)OC(C)(C)C)CC(=O)O 77324704 FNYRVJJDNPAVSS-ZETCQYMHSA-N 217.265 1.622 0 40 BDAB in-vitro CCOC(=O)c1cnc2cc(C)ccn12 95931154 ORBLAPOUYKOLSA-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB O=C1C[C@]2(CCCCN2Cc2cccnc2)CN1 306130638 JLUBGWHGZRVKOE-CQSZACIVSA-N 245.326 1.326 0 40 BDAB c1ccc2c(c1)CNC[C@H]2N1CCCC1 20270306 AEOIWUMKLYANOM-CYBMUJFWSA-N 202.301 1.927 0 40 BDAB N=C(N)Nc1cccc(OC(F)F)c1 38478254 KKRVBGQKTCJMIY-UHFFFAOYSA-N 201.176 1.593 0 40 BDAB OC[C@@H]1CNc2cc(Br)ccc2O1 527426907 OQKCWURHCMIEOG-ZETCQYMHSA-N 244.088 1.614 0 40 BDAB Cc1ccc([C@](C)(C(=O)O)N(C)C)cc1 37357932 XHSFPGYCANNRKF-GFCCVEGCSA-N 207.273 1.856 0 40 BDAB NC(=O)/C=C\c1cccc(Br)c1 36426962 PIGPCZZJBZXVBF-PLNGDYQASA-N 226.073 1.948 0 40 BDAB CC[C@H](N)C(=O)Nc1ccc2c(c1)CCC2 36871234 NHNQITOPKGVSRI-LBPRGKRZSA-N 218.300 1.851 0 40 BDAB CC(=O)N1CC[C@H](Cc2ccc(C)cn2)C1 72381532 QYMFOWZCBRNRDI-GFCCVEGCSA-N 218.300 1.801 0 40 BDAB C[C@H]1CN(C(=O)C2(O)CCCCC2)C[C@@H](C)O1 79067119 ZSURXOVTKIHBAA-PHIMTYICSA-N 241.331 1.317 0 40 BDAB Cc1ccc(CNC(=O)c2cc(C)n(C)n2)o1 32611004 LFMARSNBUBUGHL-UHFFFAOYSA-N 233.271 1.560 0 40 BDAB CCCCN1C(=O)CC[C@@H]1CCC(=O)O 218287063 GQAFJKYHWJTXJO-SECBINFHSA-N 213.277 1.642 0 40 BDAB Cc1ccc(F)c2c(=O)c3c(n(C)c12)CCNC3 72221281 JHCQSVXDZUGUHC-UHFFFAOYSA-N 246.285 1.632 0 40 BDAB CC(=O)c1cc(Br)c[nH]c1=O 82375702 OQUCRWYOGFVNNY-UHFFFAOYSA-N 216.034 1.340 0 40 BDAB CC(=O)NCc1cc2cc(C)ccc2[nH]c1=O 41158333 LHXRCTZAEXPGFE-UHFFFAOYSA-N 230.267 1.473 0 40 BDAB COc1ccc(C2=NSCCN2)cc1 41105086 KWZAZTKETLRURI-UHFFFAOYSA-N 208.286 1.693 0 40 BDAB CCn1cc(-c2cc3cn[nH]c3cn2)cn1 328578514 NUMGMPHSLDFEEG-UHFFFAOYSA-N 213.244 1.841 0 40 BDAB CNS(=O)(=O)c1cccc2ccc(C)nc12 84936334 IQKPHHMLHPGERS-UHFFFAOYSA-N 236.296 1.451 0 40 BDAB Cc1nc(CCC(=O)O)n2ccccc12 82532086 ANNJTXAXHUHGGN-UHFFFAOYSA-N 204.229 1.660 0 40 BDAB CNC(=O)CN(CCC(F)(F)F)C1CCC1 84691745 UTZSRYPACXFSQZ-UHFFFAOYSA-N 238.253 1.539 0 40 BDAB O=C(NC1CCCCC1)OC[C@H]1CCCN1 86229964 MJTQAKWQSBCIFP-LLVKDONJSA-N 226.320 1.797 0 40 BDAB COCCOc1csc(C(=O)OC)c1 96511054 KTHHUSUTGQUFEY-UHFFFAOYSA-N 216.258 1.560 0 40 BDAB C=CS(=O)(=O)c1cnn(CC)c1C 96524235 GHUCOKUKNOWLDL-UHFFFAOYSA-N 200.263 1.129 0 40 BDAB CNC1CCN(C(=O)c2cscc2C)CC1 179135429 IVXRDPCDWOGIHZ-UHFFFAOYSA-N 238.356 1.881 0 40 BDAB O=C1N[C@@]2(CCCSC2)N2CCCC[C@H]12 98013821 PAOCMMGWHOVMQK-KOLCDFICSA-N 226.345 1.194 0 40 BDAB OCCCN1CCN([C@H]2C[C@H]3CC[C@@H]2C3)CC1 96452061 UZOSDLIXRVFDFT-MJBXVCDLSA-N 238.375 1.175 0 40 BDAB COc1ccc(S(=O)(=O)N(C)C)c(C)c1F 96008575 ILCSHYJRMIFEPK-UHFFFAOYSA-N 247.291 1.393 0 40 BDAB Cc1nc(C2CC2)cc(N2CCNCC2)n1 96516873 ZORQEDSLNFRANT-UHFFFAOYSA-N 218.304 1.072 0 40 BDAB N[C@H]1CC[C@H](Nc2ncc(F)cn2)CC1 242464124 DWNUAKHSEZZGED-KYZUINATSA-N 210.256 1.298 0 40 BDAB CC[C@@](C)(N)c1nc(C(C)C)cc(=O)[nH]1 68577527 IHEDWRBRZOYWPE-LLVKDONJSA-N 209.293 1.477 0 40 BDAB in-vitro O=C(N[C@@H]1CCC[C@@H]1O)c1cc(F)ccc1F 16385249 CXHJUSBOQNPMLP-MNOVXSKESA-N 241.237 1.608 0 40 BDAB O=C(CC1=CCCCC1)NC[C@]1(O)CCOC1 95438460 BCGFJPRNYAEXIA-CYBMUJFWSA-N 239.315 1.145 0 40 BDAB CC(C)N1CC[C@@H](N2CCS[C@H](C)C2)C1=O 96447044 UFDAGFQYQFIQEE-GHMZBOCLSA-N 242.388 1.433 0 40 BDAB CC(C)N1CC[C@H](N2CCS[C@@H](C)C2)C1=O 195533364 UFDAGFQYQFIQEE-QWRGUYRKSA-N 242.388 1.433 0 40 BDAB C[C@H]1OC(=O)C[C@@H]1C(=O)c1ccccc1 196709041 VIPSLPMDEOPEDM-SCZZXKLOSA-N 204.225 1.821 0 40 BDAB in-vitro CCC1(O)CN(C(=O)OC(C)(C)C)C1 39100714 SSZFIDSJDFVTML-UHFFFAOYSA-N 201.266 1.378 0 40 BDAB in-vitro O=C(O)C(F)(F)c1cncc(Cl)n1 1536118964 PGYGTMRZYGPEQR-UHFFFAOYSA-N 208.551 1.306 0 40 BDAB O=C(O)CCNC(=O)c1cc2ccccc2o1 19440235 DCPKMIMZCRARJQ-UHFFFAOYSA-N 233.223 1.637 0 40 BDAB Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2)c1 11754421 PQTLJUDQIGCUJE-LBPRGKRZSA-N 218.300 1.994 0 40 BDAB CCOC(=O)C1=NN=C(c2ccccc2)C1 16887761 YOCYRBZQMXVKIY-UHFFFAOYSA-N 216.240 1.799 0 40 BDAB O=C1CCN(S(=O)(=O)c2cccs2)CC1 19518972 MVZWGORBAVDWHT-UHFFFAOYSA-N 245.325 1.102 0 40 BDAB CN1CCN([C@@H](CN)c2ccc(F)cc2)CC1 19796081 SGZLJAMRWOGKGC-ZDUSSCGKSA-N 237.322 1.073 0 40 BDAB CC(C)[C@H](N)CN1CCN(c2ccccn2)CC1 19852459 GPRLHELWVUBCQL-CYBMUJFWSA-N 248.374 1.187 0 40 BDAB NN[C@H](c1ccncc1)c1ccc(F)cc1 161799079 YDYVSSUWIOBEEI-LBPRGKRZSA-N 217.247 1.773 0 40 BDAB O[C@H]1CCN(Cc2cn[nH]c2)C2(CCC2)C1 660835499 KLBLZZMOBFYBPO-NSHDSACASA-N 221.304 1.289 0 40 BDAB O=C(NCc1nnnn1C1CCCCC1)C1CC1 10594102 UCLHLTMEQFIYQM-UHFFFAOYSA-N 249.318 1.205 0 40 BDAB CCCNC(=O)NCc1c2c(nn1C)CCC2 225818841 MDPUXZYWBDWDEO-UHFFFAOYSA-N 236.319 1.118 0 40 BDAB CN(c1nccs1)[C@@H]1COC[C@H]1F 585386249 WUXJKULOSNYUDL-RNFRBKRXSA-N 202.254 1.316 0 40 BDAB O=C(O)C(=O)N1CCC(Cc2ccccc2)CC1 20185059 QNNQYQDUKTZSKR-UHFFFAOYSA-N 247.294 1.552 0 40 BDAB O=C(O)/C=C/c1ccc(-n2ccnc2)cc1 11535798 VTPHRTMDCPLTTK-ZZXKWVIFSA-N 214.224 1.970 0 40 BDAB O=C(NCN1CCCCC1)c1cccnc1 67639 PCADOPGPQIAFIZ-UHFFFAOYSA-N 219.288 1.255 0 40 BDAB COc1ccc(Cc2c(N)noc2N)cc1 29311551 OUZMGPMNDBQJGQ-UHFFFAOYSA-N 219.244 1.438 0 40 BDAB O=S(=O)(O)OCNc1cc(F)cc(F)c1 1574114 BSECRVVQHUQCQX-UHFFFAOYSA-N 239.199 1.154 0 40 BDAB OC[C@@H]1S[C@@H](c2ccccc2)C[C@@H]1O 1645891 LPRPVJLJWYSIBA-AXFHLTTASA-N 210.298 1.586 0 40 BDAB CC(C)C(=O)N[C@H]1C(=O)Nc2ccccc21 32772609 KKYDBSJYHHKXDD-SNVBAGLBSA-N 218.256 1.452 0 40 BDAB CCc1ccc(C(=O)NC[C@H]2CCCO2)o1 32824496 JTUPZYNWERADEF-SNVBAGLBSA-N 223.272 1.751 0 40 BDAB N[C@@H]1CCCN(c2cnc3ccccc3n2)CC1 72158648 NDFDCELFUUXPPK-LLVKDONJSA-N 242.326 1.947 0 40 BDAB CC(=O)N(C)CCOc1ccccc1F 52613165 YFZLJHAQDQKYEW-UHFFFAOYSA-N 211.236 1.683 0 40 BDAB COC(=O)C1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 33028986 PSAHRHQMVCNENS-WCBMZHEXSA-N 225.288 1.054 0 40 BDAB COc1ccc(CNn2cn[nH]c2=S)cc1 8474784 DAJIHHBNYLCTJY-UHFFFAOYSA-N 236.300 1.693 0 40 BDAB O=C(O)c1cnc2ccc(Cl)cn2c1=O 22175708 JUBPXNHDNQHKKG-UHFFFAOYSA-N 224.603 1.046 0 40 BDAB in-vitro COC(=O)c1nn(-c2ccc(OC)cc2)nc1C 9280705 NXONOQRAGCZQFT-UHFFFAOYSA-N 247.254 1.371 0 40 BDAB CCNC(=O)CNc1cc(C)ccc1OC 9338671 FVTUMSUAGVJFBW-UHFFFAOYSA-N 222.288 1.552 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(c1ncc(C)cn1)C2 106905276 IWEVPXSCXYCIAZ-HBNTYKKESA-N 219.288 1.399 0 40 BDAB Cc1nc2cc([C@@H]3CCCNC3)nn2c(O)c1C 100227195 KOWUAYFLIGESIZ-SNVBAGLBSA-N 246.314 1.519 0 40 BDAB CC(=O)O[C@H]1C=C[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C31OCCO1 101049414 GXDDVBOKXXNEHU-PJSNJIKXSA-N 248.278 1.279 0 40 BDAB Cn1cc(NC(=O)CC[C@@H]2CCCO2)cn1 25310310 XAFPQVCGVZQGLU-JTQLQIEISA-N 223.276 1.318 0 40 BDAB CCc1ccc(C(=O)CN2CCOCC2)cc1 34988962 CWMVPBLUSZIVCC-UHFFFAOYSA-N 233.311 1.764 0 40 BDAB in-vitro CCOC(=O)CONC(=O)OC(C)(C)C 3201564 LLOVHOKLLFFEBG-UHFFFAOYSA-N 219.237 1.006 0 40 BDAB CSCc1cccc(N2CCNCC2)c1 62701968 QETWUAWTGLABSE-UHFFFAOYSA-N 222.357 1.959 0 40 BDAB CCCn1cc(CNCCCN(C)C)cn1 116912070 KNUACXRSULFYBF-UHFFFAOYSA-N 224.352 1.334 0 40 BDAB c1cc(CNC[C@H]2CCCO2)c2c(c1)OCCO2 36167983 CPDWFWDMCYWCEX-GFCCVEGCSA-N 249.310 1.726 0 40 BDAB Cc1cccc2cc(C=O)c3nnnn3c12 12644801 JOTLPPPJCLUKSZ-UHFFFAOYSA-N 212.212 1.398 0 40 BDAB COc1ccc(CCN2CC[C@H](C(=O)O)C2)cc1 62134530 IRPQGDKXMDWQIH-LBPRGKRZSA-N 249.310 1.644 0 40 BDAB CCCNC(=O)c1ccc(C(=O)OC)s1 36396981 BDOFUEVKYPKJOZ-UHFFFAOYSA-N 227.285 1.675 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)c2cccnc2)on1 48325304 RTVDWPYLIXHYRY-VIFPVBQESA-N 231.255 1.869 0 40 BDAB NC(=O)CN1CCC[C@@H]1Cc1ccc(F)cc1 48658856 OQYXYPVJYMEFDY-GFCCVEGCSA-N 236.290 1.318 0 40 BDAB CCCO[C@H]1CCCN(C(=O)c2cc[nH]n2)C1 49411852 ZIWHTAPSYRZNGJ-JTQLQIEISA-N 237.303 1.441 0 40 BDAB CCSc1nc(C)cc(C)c1C(N)=O 4591570 XHLCOQHPGHBYOE-UHFFFAOYSA-N 210.302 1.909 0 40 BDAB O=C(Nc1nncs1)[C@@H]1COc2ccccc21 78680492 GCLZPRZTLHVDRN-MRVPVSSYSA-N 247.279 1.653 0 40 BDAB CC(C)(O)CSc1nc(=O)ccn1C1CC1 78825314 OYLPKBHJBNSMEU-UHFFFAOYSA-N 240.328 1.441 0 40 BDAB CNCC(=O)Nc1cc(F)cc(F)c1 19440011 NSGDLZFGGWTLPZ-UHFFFAOYSA-N 200.188 1.123 0 40 BDAB in-vitro O[C@H]1CCN(Cc2ccc3c(c2)CCC3)C1 70063710 LPAUXFJVHQOLPC-AWEZNQCLSA-N 217.312 1.742 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)NCCc1cn2c(n1)CCCC2 69370907 SJCRIYXCMRYXRX-PWSUYJOCSA-N 247.342 1.534 0 40 BDAB CCN(CC)C(=O)Nc1cc(C(N)=O)ccc1C 72047898 ZZIFQPAMGKZATR-UHFFFAOYSA-N 249.314 1.968 0 40 BDAB O=C(N[C@@H]1CCc2nccn2C1)C1=COCCC1 72271426 KZUMWNKVEYWCOQ-LLVKDONJSA-N 247.298 1.008 0 40 BDAB c1ccc(CNc2nccn3cnnc23)nc1 72287228 SDMZCOYTVLEPOV-UHFFFAOYSA-N 226.243 1.131 0 40 BDAB COC(=O)CCCC(=O)NC1CC=CC1 97141998 DPJNIZRDRRGAEQ-UHFFFAOYSA-N 211.261 1.165 0 40 BDAB CSc1nc(N)nc(C(F)(F)F)n1 89496631 SCRPYPQDRSFLLF-UHFFFAOYSA-N 210.184 1.195 0 40 BDAB in-vitro COc1cccc(NC(=O)c2cc(N)n(C)n2)c1 408716432 MXIHVSPUMIRQHQ-UHFFFAOYSA-N 246.270 1.263 0 40 BDAB C[C@@H](NC(=O)c1cn(C)nn1)c1ccccc1 41511598 BCAPUVQTKAGDCG-SECBINFHSA-N 230.271 1.306 0 40 BDAB Cn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21 34458091 DHJRWNMTTJCQGO-UHFFFAOYSA-N 239.177 1.515 0 40 BDAB Cc1nnc(NC(=O)[C@@H](C)c2ccccc2)n1C 122155602 YWYRBHFXODDGEQ-VIFPVBQESA-N 244.298 1.866 0 40 BDAB CCOc1cc2c(nn1)CC[C@@H](C(=O)O)C2 409422263 DHRPNOMRNKWKKW-SSDOTTSWSA-N 222.244 1.065 0 40 BDAB CCO[C@@H](C)c1nc(Cn2ccnn2)cs1 128049850 PZBXLNGMJRJRBW-QMMMGPOBSA-N 238.316 1.880 0 40 BDAB CN(C)c1cc(Br)cnn1 75629680 HFKFRVOXTWNPKK-UHFFFAOYSA-N 202.055 1.305 0 40 BDAB COCc1ccc(N)cc1C(=O)NC(C)C 72209215 QSTXGTBSSHCLQI-UHFFFAOYSA-N 222.288 1.553 0 40 BDAB COC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1 32098716 GYBYGFMCYASWNS-RYUDHWBXSA-N 235.283 1.107 0 40 BDAB CCN(CC)[C@H](CN)c1ccc2c(c1)CCO2 37363624 DPIMLYSVINCYCY-CYBMUJFWSA-N 234.343 1.963 0 40 BDAB CC(=O)Nc1cccnc1-n1cccn1 25013054 ZVJSFWSVCFSJRL-UHFFFAOYSA-N 202.217 1.226 0 40 BDAB O=C(O)c1cc(Cl)c2nccnc2c1 217718841 HWSGDKYYMVMPSD-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB C[C@]12C[C@@H](c3ccccc3)N[C@H]1CCC(=O)N2 219773379 LZBWSTNHBHIVEF-OBJOEFQTSA-N 230.311 1.758 0 40 BDAB CN1CCN(c2ccc3nc(N)sc3c2)CC1 31893791 CNGGWHKXVXVWMS-UHFFFAOYSA-N 248.355 1.630 0 40 BDAB Cn1ccc(CN2CCC(F)(F)C2)cc1=O 678975324 UNVYKTBTPVHETQ-UHFFFAOYSA-N 228.242 1.226 0 40 BDAB Cc1cc(C)c2c(N3CCNCC3)noc2c1 72209027 PAJPSRDAWRHSPV-UHFFFAOYSA-N 231.299 1.854 0 40 BDAB OC1(CNc2cccc(F)c2)CCNCC1 71289184 JUKUNHBPRLZLIH-UHFFFAOYSA-N 224.279 1.352 0 40 BDAB NC(=O)c1ncoc1-c1ccc(F)cc1 72397764 OKHYSFFAHUTVAO-UHFFFAOYSA-N 206.176 1.580 0 40 BDAB COC(=O)CC(=O)CSc1ccccn1 48623094 PZHKTIOYUGERFQ-UHFFFAOYSA-N 225.269 1.306 0 40 BDAB CC(C)CCOc1ccc(OCC(N)=O)cc1 85264040 AYGCHLLUMAYQBP-UHFFFAOYSA-N 237.299 1.976 0 40 BDAB CSc1nc(N)ncc1Br 87851019 ULNSBVYZVPNNPI-UHFFFAOYSA-N 220.095 1.543 0 40 BDAB in-vitro O=C(O)c1cnc2oc(C3CC3)nc2c1 40449313 JWSDBOCVPPTPCH-UHFFFAOYSA-N 204.185 1.798 0 40 BDAB CCNC(=O)c1cc2cccc(C)c2oc1=O 226033995 OPABEXXKHLKZEZ-UHFFFAOYSA-N 231.251 1.851 0 40 BDAB Cc1cccc(CN2CCNC[C@@H]2C)c1 41213203 GOIOTTTUSVAYLX-LBPRGKRZSA-N 204.317 1.789 0 40 BDAB COc1ccc(C(=O)O[C@H]2CCCNC2)cc1 42768856 QSZQEXQRRXMAKL-LBPRGKRZSA-N 235.283 1.604 0 40 BDAB CCOc1ccc(N2C(=O)[C@@H](N)[C@H]2C)cc1 225777164 DXSRNPGUNMTMDU-KCJUWKMLSA-N 220.272 1.148 0 40 BDAB Cc1cnccc1N1C(=O)N(C)C(C)(C)C1=O 334319990 VEMGOFIBSBUNLD-UHFFFAOYSA-N 233.271 1.567 0 40 BDAB Cc1ccccc1-c1c(N)cnn1CCO 96527555 DCMNTCLTXQKIOQ-UHFFFAOYSA-N 217.272 1.433 0 40 BDAB Cc1noc(-c2cnn(CC(C)C)c2)n1 96005600 ZBGXASMJSFYPSF-UHFFFAOYSA-N 206.249 1.898 0 40 BDAB CC[C@H]1CN(CC(=O)N(C)C2CC2)CCS1 96441727 JUTDHZISTZTFAD-NSHDSACASA-N 242.388 1.435 0 40 BDAB Cc1cccc([C@H](O)[C@H](C)S(C)(=O)=O)c1 96519362 DOTOFRAGEGZMIQ-GXSJLCMTSA-N 228.313 1.462 0 40 BDAB Cc1ccoc1C(=O)N1CCC2(CC1)COC2 96051223 SUNLVPVSAAEWCO-UHFFFAOYSA-N 235.283 1.841 0 40 BDAB CC[C@@](Cl)(C(C)=O)S(=O)(=O)CC 96518453 IWGCNHUROUKHEF-ZETCQYMHSA-N 212.698 1.355 0 40 BDAB CCOC(=O)c1nn(CC2CC2)c(N)c1Cl 95094685 IGZYAJDGSGFFTL-UHFFFAOYSA-N 243.694 1.705 0 40 BDAB COCCOCCNCc1ccccc1 44424488 ZDYHIUOGBVMZLL-UHFFFAOYSA-N 209.289 1.439 0 40 BDAB in-vitro CC/C=C(\C)C(=O)NCCCN1CCCC1 46041824 FYRBLQSTMJCOSN-KPKJPENVSA-N 224.348 1.945 0 40 BDAB COCCCn1cnc2cc(N)ccc21 52852422 SNTAGBWIRVPAGE-UHFFFAOYSA-N 205.261 1.655 0 40 BDAB Cc1ccccc1OCC(=O)Nc1ccn(C)n1 57531648 DJFXMHAELCWWOV-UHFFFAOYSA-N 245.282 1.746 0 40 BDAB Cc1nccc(NC[C@@H]2CCCOC2)n1 54936012 AZIXZVLRYZPCSP-JTQLQIEISA-N 207.277 1.624 0 40 BDAB Cc1[nH]nc(CNc2ncnc3c2CCC3)c1C 716460797 WYBRJLBWBREXCP-UHFFFAOYSA-N 243.314 1.917 0 40 BDAB COC(=O)CN[C@H](C)[C@@H](C)c1ccccc1 97048973 ARTKWCPLJQVDMM-GHMZBOCLSA-N 221.300 1.941 0 40 BDAB Cc1ncc(C(=O)NCc2ccco2)c(C)n1 19936927 NEIHBQLIJGQDFB-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB CC(C)c1ccc(-n2ccn(C)c(=O)c2=O)cc1 1888873111 OXNLYSWYEGBCET-UHFFFAOYSA-N 244.294 1.660 0 40 BDAB CN(CCO)C(=O)Nc1ccc(Cl)cc1 5965580 AJLYNVYGSQCJBY-UHFFFAOYSA-N 228.679 1.796 0 40 BDAB CCN(CCO)[C@H]1CC[C@H](N(C)C)CC1 242495419 GEUFAFATOXRLKY-HAQNSBGRSA-N 214.353 1.173 0 40 BDAB Cc1nccnc1OC[C@H]1CCCN1C 585650786 FJVAZHOFYSUARO-SNVBAGLBSA-N 207.277 1.258 0 40 BDAB CC1(C)Cc2cccc(OC(=O)NO)c2O1 5007908 VEQZKZAZNDSRSY-UHFFFAOYSA-N 223.228 1.878 0 40 BDAB C[C@@H]1Nc2ccc(C(=O)O)cc2N[C@H]1C 12357146 XLINHWFFZBFAIB-BQBZGAKWSA-N 206.245 1.999 0 40 BDAB COc1ccccc1-c1n[nH]c(NC(C)=O)n1 13116632 DQTCUSYYXMWFGW-UHFFFAOYSA-N 232.243 1.439 0 40 BDAB O=C(O)C(C(=O)O)c1ccc(Cl)cc1 13537347 HCEMITLHDQCRBV-UHFFFAOYSA-N 214.604 1.593 0 40 BDAB C[C@@H](O)CN(C)C(=S)Nc1ccc(F)cc1 16576407 XPEGVPGRXOFQRX-MRVPVSSYSA-N 242.319 1.835 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccc1 18054893 GAONUEUNHBLHPP-NIFPGPBJSA-N 239.274 1.998 0 40 BDAB CC(C)(C)OC(=O)N1CCC(CNN)CC1 19171679 QQCALGDUNUPUHQ-UHFFFAOYSA-N 229.324 1.097 0 40 BDAB NC(=S)Nc1cc(Br)ccn1 167431380 SZFCVCKUXPTOND-UHFFFAOYSA-N 232.106 1.500 0 40 BDAB CC(C)CO[C@@H]1CN=NN1/C=C1\CCOC1=O 1610094 ASUZDFNDGQIJPG-OLKPEBQYSA-N 239.275 1.499 0 40 BDAB CN1CCC[C@H]1C[C@H](O)C[C@H]1CCCN1C 257556144 UOJNOOLFFFFKNA-CLLJXQQHSA-N 226.364 1.316 0 40 BDAB in-vitro COC[C@@H](C)NC[C@H](O)c1ccccc1 2655091 NWHJPIYBLRPBGE-PWSUYJOCSA-N 209.289 1.345 0 40 BDAB CC(C)NC[C@@H]1[C@@H](C)C[C@H]2NC(=O)C[C@H]21 1775964384 MFORMYJTTLODQT-UKKRHICBSA-N 210.321 1.145 0 40 BDAB biogenic,in-vitro C[C@@H]1c2cccn2CCN1CC(=O)NC1CC1 23706683 KKLLMNFXIKJALE-SNVBAGLBSA-N 233.315 1.143 0 40 BDAB COc1ncc(C=O)c(C)c1Br 2049398919 RHLXKYBMEKSDHH-UHFFFAOYSA-N 230.061 1.974 0 40 BDAB c1ccc(N[C@H]2COC3(CCNCC3)C2)nc1 306140977 VICHWBFYSUMIEL-LLVKDONJSA-N 233.315 1.405 0 40 BDAB CC[C@@H]1CN(C(=O)c2scnc2C)CCO1 40533851 OIDJZFDHFYGOLL-SECBINFHSA-N 240.328 1.703 0 40 BDAB C[C@H]1CC(=O)N(C)c2ccccc2S1(=O)=O 85022 JMQAJKVDNYRQSJ-QMMMGPOBSA-N 239.296 1.215 0 40 BDAB O=C(O)CCNCc1c(F)cccc1F 36892058 DCOLQXXKKAVJRY-UHFFFAOYSA-N 215.199 1.529 0 40 BDAB CS(=O)(=O)c1nc(Cl)cc(NC2CC2)n1 72194595 JBYMPSWTDHJVFO-UHFFFAOYSA-N 247.707 1.108 0 40 BDAB CCOCCCOC(=O)CCOCC 1633960 AVTRXBAKEGVOJX-UHFFFAOYSA-N 204.266 1.383 0 40 BDAB COc1cc2cc[n+](C)cc2cc1OC 1659873 XDMYYXQYGCBVKR-UHFFFAOYSA-N 204.249 1.682 0 40 BDAB CC(=O)N[C@@H]1c2ccccc2CC[C@H]1OC(C)=O 1706007 WMQHIGSHTYAMMY-ZIAGYGMSSA-N 247.294 1.742 0 40 BDAB CC(C)C(=O)N1CCO[C@H]2CCCC[C@H]21 41194493 JTBXQWSLVYNHNZ-MNOVXSKESA-N 211.305 1.812 0 40 BDAB CC(C)(N(O)N=O)C(C)(C)N(O)N=O 4837311 UFLIWTNCPJJYFK-UHFFFAOYSA-N 206.202 1.289 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(F)cc1 6321918 MAQJRHOAYGDRKD-RYUDHWBXSA-N 237.274 1.859 0 40 BDAB O=c1[nH]cnc2[nH]c(-c3ccccc3)nc12 8626477 RNUXNXDOQICJRD-UHFFFAOYSA-N 212.212 1.313 0 40 BDAB COC(=O)CCCn1ccnc1C(C)C 37287092 OADZVWDNIKVNFT-UHFFFAOYSA-N 210.277 1.960 0 40 BDAB COc1ccc(C2(O)CCN(C)CC2)cc1F 55261607 RNOKTNVYEMYLIF-UHFFFAOYSA-N 239.290 1.748 0 40 BDAB C[C@H](OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(N)=O 104675163 DFXKEDVLMBGDNH-XKNYDFJKSA-N 225.288 1.230 0 40 BDAB CN1CCN(C(N)=O)[C@@H](c2ccccc2)C1 19266226 UNTZSKLWGMBYIP-LLVKDONJSA-N 219.288 1.054 0 40 BDAB in-vitro CCOc1ccccc1/C=C1\NC(=S)NC1=O 12403070 VYXUVUXUCMEILA-CLFYSBASSA-N 248.307 1.431 0 40 BDAB CCOC(=O)c1ccc(N2CCOCC2)nc1 34266228 XZINZIKSHPDGED-UHFFFAOYSA-N 236.271 1.095 0 40 BDAB Cc1cnc(NC(=O)C[C@@H](C)CC(=O)O)s1 61834419 CNQNIGSEQXWGPM-ZCFIWIBFSA-N 242.300 1.891 0 40 BDAB CCC(C)(C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102584403 PSSYGTQQQRFZJS-UKKRHICBSA-N 233.311 1.982 0 40 BDAB CN(C)c1ccc(/C=C2\SC(=O)NC2=O)o1 106692213 PVPLTVGUBBKGHK-ALCCZGGFSA-N 238.268 1.670 0 40 BDAB CC(C)c1nccc(N2CCC[C@@H](C(N)=O)C2)n1 106462436 QCJOYXKMNKZSNU-SNVBAGLBSA-N 248.330 1.302 0 40 BDAB CC(C)(CC(=O)CC(C)(C)N1CC1)N1CC1 1667872 XGGXNXNLEMNHFG-UHFFFAOYSA-N 224.348 1.524 0 40 BDAB CCOC(=O)[C@@H](F)C(=O)C(F)(F)F 117055019 JQGQFCBRPKXRHM-VKHMYHEASA-N 202.103 1.019 0 40 BDAB Cc1csc(NC(=O)CN2CCCCC2)n1 26807209 MBXNHBZLCHYABQ-UHFFFAOYSA-N 239.344 1.876 0 40 BDAB CN[C@H](C)Cc1cc(OC)c2c(c1)OCO2 118698009 XEULPLUJSUSGMX-MRVPVSSYSA-N 223.272 1.574 0 40 BDAB in-vitro O=S(=O)(Cc1ccccc1)Nc1cn[nH]c1 35764603 PMPOMPYUAFIRQQ-UHFFFAOYSA-N 237.284 1.352 0 40 BDAB in-vitro Cc1cc(C(=O)N2CCC(N(C)C)CC2)on1 44934963 BMPOCQWYWUZPRM-UHFFFAOYSA-N 237.303 1.149 0 40 BDAB COC(=O)c1ccn(-c2ccc(N)cc2F)n1 408717699 OTRSGGXMAYIVEP-UHFFFAOYSA-N 235.218 1.380 0 40 BDAB COC(=O)c1cc(S(C)(=O)=O)ccc1Cl 3398948 TWQIUEXLVURDJT-UHFFFAOYSA-N 248.687 1.530 0 40 BDAB CCOc1ccccc1CN[C@H]1CCC(=O)NC1 78553538 CKMOWWBXPKKHIY-LBPRGKRZSA-N 248.326 1.454 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H](C)C2)on1 28576428 LREPIGZVESFFQZ-QMMMGPOBSA-N 208.261 1.855 0 40 BDAB COc1ccnc(NCCn2cc(C)cn2)n1 70005377 WKZHMJLRPCFUGE-UHFFFAOYSA-N 233.275 1.102 0 40 BDAB COc1cccc(CNC(=O)c2cccn2C)c1 69326853 NOVMQTFFSQEWSD-UHFFFAOYSA-N 244.294 1.964 0 40 BDAB Cc1nn(C)c(C)c1[C@H](N)C(F)(F)F 70168932 SRXVIWGFGJTAGY-ZETCQYMHSA-N 207.199 1.599 0 40 BDAB in-vitro CCO[C@@H]1CCCN(c2ncnc3nc[nH]c23)C1 49056252 DRXHCNCUXDZAHO-SECBINFHSA-N 247.302 1.358 0 40 BDAB Cc1noc([C@H](C)NC(=O)[C@@H]2CC=CCC2)n1 63987589 ACZZAGSTGGVROE-WCBMZHEXSA-N 235.287 1.912 0 40 BDAB O=C(O)/C=C/c1cc(F)cc2c1OCOC2 4218937 RIBPFILKLFAJKT-OWOJBTEDSA-N 224.187 1.790 0 40 BDAB in-vitro O=C1NC(S)=N/C1=C\c1cccc(O)c1 18119672 TUUSMEPEGIXSAQ-YVMONPNESA-N 220.253 1.149 0 40 BDAB in-vitro COc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1 18217768 XEXCKNIENQDFRI-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB COC(=O)c1ccc(CNC2CCNCC2)cc1 67800556 XDBOCAVQJXOCBY-UHFFFAOYSA-N 248.326 1.315 0 40 BDAB N[C@H](Cc1cc(C(F)(F)F)cs1)C(=O)O 83338596 PLFXERNZIQRFDT-ZCFIWIBFSA-N 239.218 1.721 0 40 BDAB c1ccc(C2(Sc3ncn[nH]3)OCCO2)cc1 19855192 RACHTHCVEXMGBG-UHFFFAOYSA-N 249.295 1.754 0 40 BDAB CC[C@H](C)C(=O)N[C@@](C)(CC)CC(=O)O 96480190 QXZUARYVSUERGZ-KWQFWETISA-N 215.293 1.792 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)CSCc1cccnc1 72094960 IPOLUDFKNYMXRJ-KOLCDFICSA-N 236.340 1.839 0 40 BDAB Cc1ccnc(NC(=O)NCC[C@H](C)O)c1 97107534 ZORPIOACKBVZAJ-VIFPVBQESA-N 223.276 1.282 0 40 BDAB CC[C@](C)(NC(=O)CN(C)C)c1nccs1 97165037 QGWNWRDXZSKPQV-NSHDSACASA-N 241.360 1.446 0 40 BDAB CN1CCCN(CCCCCCN)CC1 20217785 BIFFIVSKURMWBK-UHFFFAOYSA-N 213.369 1.143 0 40 BDAB COCCCN1CCOC[C@H]1CC(C)C 72978675 JXWWYOINWKVEMV-GFCCVEGCSA-N 215.337 1.770 0 40 BDAB Cc1ccoc1CN[C@@H](C)Cn1cncn1 89701974 FURSTOJDNDFBHX-JTQLQIEISA-N 220.276 1.358 0 40 BDAB CN1C(=O)[C@]2(CC=CC(=O)O2)c2ccccc21 26897594 WCRFIPKRABTROM-ZDUSSCGKSA-N 229.235 1.361 0 40 BDAB NCCO[C@H]1CCCN(Cc2ccccc2)C1 79390675 WDWMGBAELVWZKR-AWEZNQCLSA-N 234.343 1.626 0 40 BDAB CC(=O)C1(O)CCN(C(=O)OC(C)(C)C)CC1 1535646108 WLDAFBTVZHJLIS-UHFFFAOYSA-N 243.303 1.337 0 40 BDAB CCOC(=O)c1cc2ncccc2[nH]c1=O 71255733 CXRRYKUTLOEQDD-UHFFFAOYSA-N 218.212 1.100 0 40 BDAB CC(=O)N(C(C)C)C1CCC(NCCO)CC1 79416533 AASKZLBOPMBDTO-UHFFFAOYSA-N 242.363 1.136 0 40 BDAB CN(C)c1cc([C@H]2CCCN2C)ccn1 72381250 ZDQAUSSZYFTLRN-LLVKDONJSA-N 205.305 1.914 0 40 BDAB c1cnc(N2CCNCC2)c(C2=NCCCC2)c1 72216353 VSDFUHOHJUERNQ-UHFFFAOYSA-N 244.342 1.464 0 40 BDAB NCCN(Cc1ccc(Cl)nc1)C1CC1 79421602 MHAMBPNSVFVHOB-UHFFFAOYSA-N 225.723 1.658 0 40 BDAB Cn1ccc(COc2ccccc2N)n1 72209539 LVPCRTQGTHIJTN-UHFFFAOYSA-N 203.245 1.581 0 40 BDAB C[C@@H]1CCC[C@H](NS(=O)(=O)N(C)C)[C@@H]1C 27939904 WCGMGKPNAPUWDX-BBBLOLIVSA-N 234.365 1.207 0 40 BDAB Cc1noc(CNC(=O)COc2ccccc2)n1 44454094 UMEQWFFBDDCXJZ-UHFFFAOYSA-N 247.254 1.073 0 40 BDAB Cc1cc(C)cc(C(=O)NCC(C)(C)O)c1 83466888 MURIDJWRFMPVRD-UHFFFAOYSA-N 221.300 1.804 0 40 BDAB O=C(O)c1cc(C2CC2)nc2ccnn12 84728690 FFLHGOJDJYENGZ-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB Cc1noc(C)c1CN1CCC(O)CC1 42367089 STDLWRQONCOHJY-UHFFFAOYSA-N 210.277 1.248 0 40 BDAB NNCCc1ccc(F)cc1C(F)(F)F 199545073 BDIYPHUCVLYOHS-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB CC[C@H]1CCN(C(=O)c2ccc(CN)nc2C)C1 97032468 KTDQSHJXGVNLAN-NSHDSACASA-N 247.342 1.721 0 40 BDAB Cc1[nH]ccc1C(=O)N1CCC[C@@H]1C[C@@H](C)O 95434720 ITDOXDCYDVYHTH-MWLCHTKSSA-N 236.315 1.699 0 40 BDAB CSCC[C@@H](N)CN(C)C1CCN(C)CC1 96523845 HEOZVWQJBXPTOB-LLVKDONJSA-N 245.436 1.093 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1ccc(F)cc1 96526088 AWZVEGRETJWOBS-NXEZZACHSA-N 208.236 1.056 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23 242687914 VAEYNUJPFKNHKN-ZEBDFXRSSA-N 223.272 1.345 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1cccs1 242575127 NSVKEPSAPPWVRX-RKDXNWHRSA-N 225.313 1.566 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2=O 256049626 ARGNFRCVYHUPDA-IWSPIJDZSA-N 225.288 1.879 0 40 BDAB CCCn1nccc1CNCc1c(C)cnn1C 256054742 XOUWWCXKWQTJFJ-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB c1ccc(CNCCN2CCCC2)nc1 20127003 IYWXWVPJOGFZQV-UHFFFAOYSA-N 205.305 1.267 0 40 BDAB CC(C)c1nn(C)cc1NC(=O)NCCF 280570783 BICJWDVMTNHXIN-UHFFFAOYSA-N 228.271 1.635 0 40 BDAB O=C(NCC[C@@H](O)c1ccoc1)c1ccco1 90612773 NQNCIPJIOIBFSD-SNVBAGLBSA-N 235.239 1.726 0 40 BDAB C/C=C/C=C(\C)C(=O)N[C@H](CO)[C@](C)(O)CC 49601594 PHCDULUANYZTRK-QGHCOBJYSA-N 241.331 1.147 0 40 BDAB biogenic,in-vitro Cc1cc(CN2CC(=O)N(C)C[C@@H]2C)sn1 877461473 HCPXZZUJZJJDSC-VIFPVBQESA-N 239.344 1.114 0 40 BDAB O=Cc1c(O)ccnc1Br 95773957 FOUSAFVJIDYOBY-UHFFFAOYSA-N 202.007 1.362 0 40 BDAB O=C(CCC(F)(F)F)NC1CCOCC1 79649613 DXBARLZQKQSKAJ-UHFFFAOYSA-N 225.210 1.624 0 40 BDAB Cc1ccc(CN2CCCC[C@@]2(C)C(N)=O)o1 97375524 HGTHOIQPDLPPJT-ZDUSSCGKSA-N 236.315 1.818 0 40 BDAB NC[C@@H](C(=O)O)c1cccc2ccccc12 39118866 ZWJNCOMXRFGWCT-GFCCVEGCSA-N 215.252 1.967 0 40 BDAB in-vitro O=C(c1ccncc1F)N1CCC(F)(F)C1 313424926 DYUJYPOLLCWFOT-UHFFFAOYSA-N 230.189 1.702 0 40 BDAB O=C1NCCC[C@H]1N1Cc2ccccc2C1 336509318 ZHAUJNSGFUBGJX-GFCCVEGCSA-N 216.284 1.281 0 40 BDAB COC(=O)[C@@H]1Cc2ccccc2N1C(C)=O 21983921 OLNXWFGVNGEHRF-NSHDSACASA-N 219.240 1.137 0 40 BDAB in-vitro CO[C@H]1C[C@H]2OC3(CCCCC3)O[C@@H]2CO1 5049487 GNHPQQIRKCZYCY-GMTAPVOTSA-N 228.288 1.824 0 40 BDAB Cc1ccccc1NC(=S)NCCC(=O)O 5579769 CHXKIQZYNBLKIF-UHFFFAOYSA-N 238.312 1.756 0 40 BDAB CCCNS(=O)(=O)c1ccc(C)c(N)c1 11736906 SMSKONIFSHGYML-UHFFFAOYSA-N 228.317 1.266 0 40 BDAB Cn1ccnc1-c1cncc([C@H]2CCCN2)n1 205687223 GRSRSAVFWYRZJO-SECBINFHSA-N 229.287 1.302 0 40 BDAB Cn1cnc2c(NCc3ccco3)ncnc21 382974 RGMVFYIAYDVJCK-UHFFFAOYSA-N 229.243 1.568 0 40 BDAB biogenic CSc1ccc(Nc2ncnc(N)n2)cc1 1842843 NYYGPLHZTQTSKB-UHFFFAOYSA-N 233.300 1.919 0 40 BDAB O=C(C1CC1)N1CCC[C@@H](Oc2ncccn2)C1 575605209 OIVGAICOKJTGDX-LLVKDONJSA-N 247.298 1.256 0 40 BDAB CC(C)CC(=O)Nc1nnc2n1CCCS2 17113066 PSPLMIZRYPJZLI-UHFFFAOYSA-N 240.332 1.759 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)on1 27878403 QABNDJMDLLAKJK-IUCAKERBSA-N 224.260 1.280 0 40 BDAB CNC(=O)CN(C)[C@@H]1CCc2ccccc21 29810341 XVPPHZAVQIAURU-GFCCVEGCSA-N 218.300 1.352 0 40 BDAB Cc1nc([C@@H](N)c2ccc(F)cc2)no1 36762354 NZTVEYZJLNYRPP-VIFPVBQESA-N 207.208 1.565 0 40 BDAB O=C(c1ccoc1)N1CC(OCC(F)(F)F)C1 407947132 OJIWOWPIFMXYCN-UHFFFAOYSA-N 249.188 1.683 0 40 BDAB c1ncn(Cc2nc3c(s2)CCC3)n1 1775965544 CJINLOJCWJQKEP-UHFFFAOYSA-N 206.274 1.272 0 40 BDAB COc1cc2c(cc1OC)CN(C(=O)O)CC2 15990129 FSOLDNGKGCUGPC-UHFFFAOYSA-N 237.255 1.740 0 40 BDAB Cc1cc(C(=O)O)ccc1-n1cccn1 50546244 BUQAHTXZCXPYMW-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB O=C(O)c1ccnc(NCc2cccnc2)c1 20549746 CZHCCLUTJQLCFT-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB CCOc1ccnc2cc(OC)c(C(N)=O)cc12 1857794311 BORLSANOBLGWNG-UHFFFAOYSA-N 246.266 1.741 0 40 BDAB O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1 51573 WMBYHFQQLOEIHJ-UHFFFAOYSA-N 243.646 1.316 0 40 BDAB O=C(O)Cn1nc(C2CC2)cc1C(F)F 2554083 GBBLFSIRMZHIRY-UHFFFAOYSA-N 216.187 1.783 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@H](C1)C(C)(C)C2=O 1448520 GCRMAYACEYEOEI-UFBFGSQYSA-N 209.289 1.470 0 40 BDAB NC(=S)N[C@@H]1CCOc2ccccc21 51987639 FSKVFCGNLMTRFY-MRVPVSSYSA-N 208.286 1.343 0 40 BDAB in-vitro CC[C@H](C)[C@H]1SCC(=O)N1c1nncs1 1610844 AKGNJJYRASMBCQ-POYBYMJQSA-N 243.357 1.990 0 40 BDAB CC[C@@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 345770 YPZYSSGUWYZGGE-MNOVXSKESA-N 233.267 1.967 0 40 BDAB O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCOCC1 102181380 YVTIESYRYCGMKX-DCAQKATOSA-N 209.289 1.281 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)c1cccc(F)c1 6926057 JMDZDWOZZPXNSY-NWDGAFQWSA-N 237.274 1.859 0 40 BDAB COc1ccccc1CNc1nc(C)cc(=O)[nH]1 7996433 UJQORIUNGMXBOG-UHFFFAOYSA-N 245.282 1.699 0 40 BDAB C[C@H]1C[C@H](N)CN1C(=O)OCc1ccccc1 107272716 SZKATVWIFUEFDE-JQWIXIFHSA-N 234.299 1.745 0 40 BDAB COC(=O)c1c(N)c2ccc(OC)cc2n1C 8417015 WFRNUYZPDNBVOS-UHFFFAOYSA-N 234.255 1.556 0 40 BDAB c1cc(CN2CCN3CCCC[C@@H]3C2)ccn1 94432160 CUUIJPYNGBJYTQ-CQSZACIVSA-N 231.343 1.752 0 40 BDAB CC(=O)OCC(=O)N[C@@H](c1ccccc1)C1CC1 22438681 BPVGHDZYTGUQET-AWEZNQCLSA-N 247.294 1.817 0 40 BDAB Cc1ccoc1C(=O)NCCNC1CC1 54265895 GTCYYHYJERKARZ-UHFFFAOYSA-N 208.261 1.070 0 40 BDAB O=C(O)c1cnc(Cc2ccc(F)cc2)nc1 54856980 ABQBLJHDWLCWOY-UHFFFAOYSA-N 232.214 1.905 0 40 BDAB O=S(=O)(CCO)CCCc1ccccc1 58257662 ACCSZIYPJCTURS-UHFFFAOYSA-N 228.313 1.026 0 40 BDAB CCNC(=O)c1cc(N)nc2ccccc12 50697566 UNOLXXOJFBEGLK-UHFFFAOYSA-N 215.256 1.567 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccc(N(C)C)cc1 54370069 WLQCWQZDRSPBAV-LLVKDONJSA-N 247.342 1.187 0 40 BDAB Cc1nc(N2C[C@H](C)O[C@@H](C)C2)nc2c1CCC2 1394117 QXARHUNJPVNGJJ-UWVGGRQHSA-N 247.342 1.887 0 40 BDAB CCOC(=O)CN(Cc1ccco1)C1CC1 55387270 CQVQKXZLOJMLJR-UHFFFAOYSA-N 223.272 1.807 0 40 BDAB C/C(=C\c1ccccc1)CN1CCNC(=O)C1 179593944 UNYKHEDOMQDUBM-FMIVXFBMSA-N 230.311 1.522 0 40 BDAB CCN(CCC(=N)N)Cc1ccccc1 20486560 GWICGDRSUPASOY-UHFFFAOYSA-N 205.305 1.835 0 40 BDAB CC(C)CNC(=O)CCCNC(=O)C1CC1 48098950 FAJOUMOILIBMLR-UHFFFAOYSA-N 226.320 1.065 0 40 BDAB C[C@H](CC(=O)O)N1CCc2ccccc21 35750824 UPZNECUMVLUHKW-SECBINFHSA-N 205.257 1.912 0 40 BDAB O=c1[nH]cnc2cccc(C(F)(F)F)c12 26894399 OFGNHPGPCHHDRF-UHFFFAOYSA-N 214.146 1.942 0 40 BDAB CC(=O)N1CCc2cc(C(=O)NC(C)C)ccc21 12908158 DELRYSRVFOVPQH-UHFFFAOYSA-N 246.310 1.734 0 40 BDAB CCCS(=O)(=O)NCc1ccsc1 38586504 GYAXRZPTSXLQKQ-UHFFFAOYSA-N 219.331 1.578 0 40 BDAB CCOC(=O)CC1=CSC2=NCCCN12 4344230 KXQZXSBMWYASAK-UHFFFAOYSA-N 226.301 1.590 0 40 BDAB C[C@H]1C[C@@H](NC[C@@H]2CN(C)CCO2)CC[C@H]1C 91666759 QDKBVOPWMUJSEI-ZOBORPQBSA-N 240.391 1.731 0 40 BDAB C[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C 82382156 RLHMCXQTIPFLRQ-YUMQZZPRSA-N 201.266 1.377 0 40 BDAB CN(CCc1ccccn1)C[C@H]1CCCCN1 20074299 YBJOCACJYAPFLM-CQSZACIVSA-N 233.359 1.698 0 40 BDAB COc1ncccc1CN[C@H]1CCN(C2CC2)C1 61983461 USTALOWPQACMFF-LBPRGKRZSA-N 247.342 1.417 0 40 BDAB CCN(CC)CCCC1CCN(C(N)=O)CC1 97082303 YEDSVSQJCSOFBQ-UHFFFAOYSA-N 241.379 1.899 0 40 BDAB Cc1sc2ncnc(-n3cnnc3)c2c1C 9683200 XRQPJZREGAQBTD-UHFFFAOYSA-N 231.284 1.889 0 40 BDAB Cc1cc2ccccc2c(NC[C@@H](O)CO)n1 97103096 NQWGICSNKUETFS-LLVKDONJSA-N 232.283 1.308 0 40 BDAB CC[C@@H](NC(=O)C(C)(C)NC(=O)OC)C(C)C 84718796 IJVLTAIZHJDKDE-SECBINFHSA-N 244.335 1.672 0 40 BDAB COc1ccc2c(=O)[nH]c(-c3ccon3)nc2c1 95405641 GZMMBFVWRQZFNY-UHFFFAOYSA-N 243.222 1.587 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CC[C@H]2CCCC[C@H]21 98019355 VBHDDJKWHBFXLN-ZYHUDNBSSA-N 246.310 1.780 0 40 BDAB Fc1cccc2c1CC1(CCNCC1)O2 95835475 OCPZAPITSOPHMR-UHFFFAOYSA-N 207.248 1.883 0 40 BDAB C[C@H](NC(=O)c1cnccn1)c1cccnc1 74892044 QIXQERQJKJYXSN-VIFPVBQESA-N 228.255 1.363 0 40 BDAB COC(=O)CC(=O)[C@@H](C)NC(=O)OC(C)(C)C 22052583 HMITWDFQTIEUAV-SSDOTTSWSA-N 245.275 1.032 0 40 BDAB in-vitro CCN1CCN(c2ccc(C(=O)O)c(C)n2)CC1 72224667 PTTYBMVLEKKEBX-UHFFFAOYSA-N 249.314 1.230 0 40 BDAB CCc1ccc(OC)c(C(=O)N(C)C)c1 72206511 TXOROWAKAMHVIA-UHFFFAOYSA-N 207.273 1.959 0 40 BDAB Cn1ncc(CC(=O)O)c1OCc1ccccc1 72226180 MLLFBFWRINJMKC-UHFFFAOYSA-N 246.266 1.626 0 40 BDAB CNCc1cn2cc(Br)ccc2n1 76790280 HICCXPRSEMBALE-UHFFFAOYSA-N 240.104 1.816 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)C1CCC1 32610723 NCHKSZFLNPHCTA-UHFFFAOYSA-N 221.304 1.453 0 40 BDAB CCc1nc2cc(CC(=O)OC)ccc2[nH]1 217758275 OBOUPLLDQFBBHQ-UHFFFAOYSA-N 218.256 1.841 0 40 BDAB O=C(O)c1cn(-c2ccc(Cl)nn2)cn1 70996438 LFXRMLCGXKNJPN-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB Cc1cc(=O)c(C(=O)C(F)(F)F)c(O)o1 32604021 PZZBHGGJRYRANK-UHFFFAOYSA-N 222.118 1.399 0 40 BDAB COc1cc(O)cc2c1C(=O)O[C@@H](C)C2 31158115 WGUHOBJSLARYHD-LURJTMIESA-N 208.213 1.502 0 40 BDAB biogenic,in-vitro CCNS(=O)(=O)c1cccc(Cl)c1C 37064484 DDWKMJUHZZGOAG-UHFFFAOYSA-N 233.720 1.947 0 40 BDAB O=C(c1ccccc1)N1C[C@H]2C[C@@H]1CO2 39291605 MSUKDGMHGXXZRV-GHMZBOCLSA-N 203.241 1.300 0 40 BDAB CC(C)OCCCN[C@@H]1CCCC[C@H]1N 218857157 WEZFGFVFJDXANV-VXGBXAGGSA-N 214.353 1.661 0 40 BDAB CCn1nc(C)c(N)c1CN1CCCC1 72220847 YKVNDNFJGSCFIQ-UHFFFAOYSA-N 208.309 1.389 0 40 BDAB CC(C)C(CNC(=O)NC[C@@H](C)CO)C(C)C 194693749 FCMACFZYLKFFNI-LLVKDONJSA-N 244.379 1.842 0 40 BDAB CCCn1nnnc1CN1CCCC[C@@H]1CC 48342113 KTLFKRPIUVASBJ-NSHDSACASA-N 237.351 1.848 0 40 BDAB CCOC(OCC)c1nc[nH]c(=O)c1Cl 225735416 WPOHJVMKSNUILY-UHFFFAOYSA-N 232.667 1.495 0 40 BDAB CCCCc1nc(C)c(CC(=O)O)c(=O)[nH]1 86323198 RSZXNWVCAXONHY-UHFFFAOYSA-N 224.260 1.048 0 40 BDAB CCc1noc(Cn2ncc(Cl)c2C)n1 89295471 SIYBLACRIWIPAZ-UHFFFAOYSA-N 226.667 1.839 0 40 BDAB NCCc1cncc(Br)c1 44397748 ROSYCOHYDFZWEV-UHFFFAOYSA-N 201.067 1.345 0 40 BDAB Cn1cc(C(=O)N2CCOC3(CCCC3)C2)cn1 84317354 PLXGJKDLVFTYDK-UHFFFAOYSA-N 249.314 1.205 0 40 BDAB Clc1ccc(OCC2CCNCC2)nn1 43830146 JWTIUSKRHPMCTD-UHFFFAOYSA-N 227.695 1.508 0 40 BDAB O=c1cccnn1C[C@H](O)CCc1ccccc1 195256346 CORREKFZVJZWKL-CYBMUJFWSA-N 244.294 1.237 0 40 BDAB CCNC(=O)CN(CCCO)c1ccccc1 85955063 YKPPWSNHQLLDTE-UHFFFAOYSA-N 236.315 1.012 0 40 BDAB COC(=O)N1CCc2cc(O)ccc2C1 228957767 WKJKVDDPDXJIJD-UHFFFAOYSA-N 207.229 1.517 0 40 BDAB Cn1ccc(C(=O)N2CC(CC(F)F)C2)c1 335384114 DLYHACKMKUAXKP-UHFFFAOYSA-N 228.242 1.752 0 40 BDAB COC1CC2(CCN(c3ncccn3)CC2)C1 96159330 QTULFCMXQKVQJY-UHFFFAOYSA-N 233.315 1.872 0 40 BDAB CCOC(=O)Cn1nc(C)cc1C(F)(F)F 95098449 KKJIMBRVCVYFJB-UHFFFAOYSA-N 236.193 1.773 0 40 BDAB Cn1cc(N)c(O[C@@H]2CC[C@@H]3C=CC=C[C@@H]32)n1 95836652 MILYOLUIEFOGPH-JBLDHEPKSA-N 231.299 1.902 0 40 BDAB Cc1ccc(C=O)nc1Br 95830182 KNACGVAYCZTEIV-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB CNC(=O)c1cccc(C(=O)OC2CCC2)c1 96447606 DKEXFBMDKYQUAE-UHFFFAOYSA-N 233.267 1.756 0 40 BDAB Cc1cc(-c2nnn[nH]2)ccc1Br 90549642 VRLFFBPGGMFGMT-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB COC[C@@H]1CCCN(C(=O)Nc2cccnc2)C1 95396772 YEINAXBLHFPTTJ-LLVKDONJSA-N 249.314 1.972 0 40 BDAB CN1CCC[C@]2(CNC(c3ccccc3)=N2)C1 242687718 USIKDRAAQPBJKJ-AWEZNQCLSA-N 229.327 1.501 0 40 BDAB Cn1nccc1CNc1cc(C2CC2)nn1C 256051162 HZSULJNVIFNJAP-UHFFFAOYSA-N 231.303 1.643 0 40 BDAB O=C(Cc1cccc(F)c1)NCCn1ccnc1 41904836 HAAYOCXSUXPYFV-UHFFFAOYSA-N 247.273 1.381 0 40 BDAB COCCN(C)CC(=O)Nc1cccc(F)c1 53778958 NQVYEBBQCRVWLX-UHFFFAOYSA-N 240.278 1.342 0 40 BDAB COC(=O)c1c(OC)c(F)cc(F)c1OC 260227529 RZLQEVRCQCEOON-UHFFFAOYSA-N 232.182 1.769 0 40 BDAB COC(=O)C(=O)c1cccnc1C(F)F 575629189 LXTZFWSTEPOUFO-UHFFFAOYSA-N 215.155 1.375 0 40 BDAB CCOC(=O)c1cn(C)nc1COC(C)C 575441469 OXTXEGXQJSVAEI-UHFFFAOYSA-N 226.276 1.522 0 40 BDAB CON1CC[C@@H](Nc2cscc2C)C1=O 905005388 YXUMEVLFQLHBBT-MRVPVSSYSA-N 226.301 1.631 0 40 BDAB CC(C)c1ccc(O)c(C(=O)Nc2nc[nH]n2)c1 58231345 CSHZZQRNHZPQSG-UHFFFAOYSA-N 246.270 1.886 0 40 BDAB CC(C)C(=O)Nc1ccccc1OCC(=O)O 104313428 MXTJEOYQRNMRJO-UHFFFAOYSA-N 237.255 1.745 0 40 BDAB CCC(=O)OCCOCC(F)(F)F 169249144 YIWBFABQZOMANH-UHFFFAOYSA-N 200.156 1.519 0 40 BDAB C[C@H](NCC[C@@H]1CCOC1)[C@@H]1CCCO1 95452901 GJODFQKHKGPRBY-TUAOUCFPSA-N 213.321 1.570 0 40 BDAB CCOCC(=O)N1CCc2ccccc2C1 5980093 GMBXYHGEMFFJEB-UHFFFAOYSA-N 219.284 1.608 0 40 BDAB CCCc1n[nH]c(C(=O)O)c1Br 50324774 OBKBHRWLBHADOU-UHFFFAOYSA-N 233.065 1.823 0 40 BDAB COc1cc(CCN2CC2)cc(OC)c1OC 2559260 MVMONJCRJMHFNE-UHFFFAOYSA-N 237.299 1.571 0 40 BDAB CCC(=O)N[C]1CCc2nc(N)sc2C1 1560405341 ILLDXFSHEHFOFY-UHFFFAOYSA-N 224.309 1.272 0 40 BDAB Cc1cc(F)c(CC(=O)O)cc1[N+](=O)[O-] 396123302 CYWSYFOFGZNLCU-UHFFFAOYSA-N 213.164 1.669 0 40 BDAB COc1cccc(OC[C@@H]2CNCCO2)c1 11587413 CAIBSLGEKNOIJR-LBPRGKRZSA-N 223.272 1.062 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccc2c(c1)CCC2 12861749 ILXCEUHLOZWKTJ-SECBINFHSA-N 246.310 1.638 0 40 BDAB CN(C(=O)[C@H]1CCCCN1)C1CCCCC1 19519434 JNMRHWKPYILJHP-GFCCVEGCSA-N 224.348 1.920 0 40 BDAB COc1cc2c(c(OC)c1OC)CCNC2 3847270 HMJWNMXNHQIAGT-UHFFFAOYSA-N 223.272 1.358 0 40 BDAB biogenic OCc1ncnc2c1ncn2[C@H]1CCCCO1 34546706 QSELSPDIBRCMHV-SECBINFHSA-N 234.259 1.018 0 40 BDAB C[C@H](O)CN(Cc1ccc(F)cc1)C[C@@H](C)O 23281207 AQTMFJLZIGJQJP-PHIMTYICSA-N 241.306 1.389 0 40 BDAB COC1CC2(CCN(Cc3nccn3C)CC2)C1 96159324 LAASTMHOINRTKI-UHFFFAOYSA-N 249.358 1.811 0 40 BDAB Cc1nnc(CN2CCC[C@H](CF)C2)o1 880231331 YRUPIOHYPWPIMR-SECBINFHSA-N 213.256 1.560 0 40 BDAB c1ccc2c(O[C@@H]3CCNC3)nccc2c1 13978607 ODUMBYSMQNLGBS-LLVKDONJSA-N 214.268 1.976 0 40 BDAB Cc1nccn1[C@@H]1CCN(CC(F)(F)F)C1=O 111198077 ZAAMZFNCVYWXJH-MRVPVSSYSA-N 247.220 1.527 0 40 BDAB Cn1ccnc(OC2Cc3ccccc3C2)c1=O 585652778 WEPLOXBDFSIAFI-UHFFFAOYSA-N 242.278 1.327 0 40 BDAB CN1CCCC[C@@H]1COc1ncc(F)cn1 585651078 JXZTUFRXOSYEHB-SNVBAGLBSA-N 225.267 1.479 0 40 BDAB CC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1 9164778 OQWYXTHPKNFSDE-UHFFFAOYSA-N 236.296 1.836 0 40 BDAB Cc1cc(CN2C[C@H](C)O[C@@H](C)C2)on1 40475768 QILNTVUYTHSCDC-UWVGGRQHSA-N 210.277 1.592 0 40 BDAB COC[C@H](C)NC(=O)c1c(C)nn(C)c1Cl 40488672 PQIATNZSIDLEAV-LURJTMIESA-N 245.710 1.147 0 40 BDAB CN(C)c1cc(C(=O)N2CCCCC2)ccn1 40513663 YCKHWZRDODYKGD-UHFFFAOYSA-N 233.315 1.774 0 40 BDAB N=c1nc2c(c[nH]1)Cc1cccc(F)c1-2 1857793594 WQZPKBODCUIXLG-UHFFFAOYSA-N 201.204 1.599 0 40 BDAB C[C@H]1CC(=O)N(C)c2ccccc2N1C 268927 XFVPEPYIFNNMHP-VIFPVBQESA-N 204.273 1.878 0 40 BDAB Cc1cc(C)n(C(=O)c2cccnc2)n1 370322 NWMWQSWQZUSDIO-UHFFFAOYSA-N 201.229 1.583 0 40 BDAB CN(C)CCC(=O)c1cc2ccccc2oc1=O 1687259 NOOUTCYHVCJDHR-UHFFFAOYSA-N 245.278 1.927 0 40 BDAB C[C@@H]1CSC=[N+]1C[C@@H](O)c1ccccc1 1707347 WWIJZDOVCPQYKX-ZYHUDNBSSA-N 222.333 1.896 0 40 BDAB CCCCNC(=O)c1ncccc1C(=O)O 1732721 MVGAQSASUMIQEM-UHFFFAOYSA-N 222.244 1.310 0 40 BDAB CCOc1ccc([C@@]2(C)NC(=O)N(C)C2=O)cc1 366233 UWLFLYNFPHJFKQ-CYBMUJFWSA-N 248.282 1.482 0 40 BDAB O=C1CNc2c(c(=O)oc3ccccc23)N1 2485064 YAZFXSBHBYEQGE-UHFFFAOYSA-N 216.196 1.157 0 40 BDAB CC(C)(C)C(=O)N[C@H](O)C(Cl)(Cl)Cl 3109654 UQHHXDSDEGGFFW-RXMQYKEDSA-N 248.537 1.837 0 40 BDAB CCCCNC(=O)C(=O)Nc1ccccc1F 3178572 ONZFVWCWEUHRBT-UHFFFAOYSA-N 238.262 1.681 0 40 BDAB CC(=O)NCc1ccc(N2CCCC2=O)cc1 32769064 PRUIZZIZNBQNRV-UHFFFAOYSA-N 232.283 1.450 0 40 BDAB Cc1nc(Cl)c2[nH]c(Cl)nc2n1 4429568 QZIGSPMPDANGLL-UHFFFAOYSA-N 203.032 1.968 0 40 BDAB CCc1ccc(C(=O)NCCC(=O)OC)o1 32990930 OXLXOUURGMEGBJ-UHFFFAOYSA-N 225.244 1.135 0 40 BDAB COCC(=O)N1CCC[C@@H]1c1ccccc1 32906931 ZIOVWWSCECPGBC-GFCCVEGCSA-N 219.284 1.997 0 40 BDAB NC(=S)Nc1ncccc1Br 59617910 SUOYECWBRSLLQQ-UHFFFAOYSA-N 232.106 1.500 0 40 BDAB Cc1ccc(O)c(CN[C@@H](C)[C@@H]2CCCO2)n1 103342063 HQSXHGIEXVQPEY-GWCFXTLKSA-N 236.315 1.753 0 40 BDAB Cc1cc(C)cc(OCc2nnc(N)o2)c1 26472987 DUZZPEHKHLEZEK-UHFFFAOYSA-N 219.244 1.848 0 40 BDAB N[C@@H](c1ccncc1)[C@@H](N)c1ccncc1 22594469 HWXSNBQACUQDTF-RYUDHWBXSA-N 214.272 1.176 0 40 BDAB c1coc(-c2nc(CN3CCNCC3)cs2)c1 22932440 RERGJUDJRXICSC-UHFFFAOYSA-N 249.339 1.808 0 40 BDAB CCOC(=O)[C@H]1C(OCC)=NCC[C@@H]1C 100255827 LJEVQRAIRZBHED-DTWKUNHWSA-N 213.277 1.641 0 40 BDAB CC(C)C[C@@H](N)CN1CCSCC1 20257460 NFNHGCWRVWTARG-SNVBAGLBSA-N 202.367 1.409 0 40 BDAB O=C(C[C@H]1CCCNC1)N1CCCCCC1 54290515 HEKRFGITRQIWFJ-GFCCVEGCSA-N 224.348 1.779 0 40 BDAB COc1cccc(-c2c(CN(C)C)n[nH]c2N)c1 26511489 BDUFPAKWIDOXCV-UHFFFAOYSA-N 246.314 1.729 0 40 BDAB C[C@@H](Nc1ccnc(C2CC2)n1)C(=O)O 107202468 YBQIQKIDVFVDDR-ZCFIWIBFSA-N 207.233 1.239 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccco1)[C@@H]1CCCO1 27915757 JTYLWCCAOTYCCT-ZUOHBJSBSA-N 235.283 1.977 0 40 BDAB O=C(CCNc1ncccn1)Nc1ccncc1 45008806 BUCCSSXXSSRZLA-UHFFFAOYSA-N 243.270 1.312 0 40 BDAB Cc1cc(C(=O)N(C)C2CCNCC2)c(C)o1 36283036 YXLTYQXUKCVEAJ-UHFFFAOYSA-N 236.315 1.720 0 40 BDAB O=C(NCC1CC1)NC1CCN(C2CC2)CC1 48395386 DSINDRUTRSBWPP-UHFFFAOYSA-N 237.347 1.322 0 40 BDAB CC(=O)NCCC(=O)N1CCc2ccccc2C1 12976586 KBYILMHGGNFHNP-UHFFFAOYSA-N 246.310 1.098 0 40 BDAB CC(C)(C)OC(=O)c1ccc(O)c(N)c1 38313026 GBULOEBRPFAHPM-UHFFFAOYSA-N 209.245 1.930 0 40 BDAB C[C@H]1CN(C(=O)[C@]2(C)CCNC2)CC(C)(C)O1 62902959 VBTNZRDTPAVZNO-GXFFZTMASA-N 240.347 1.012 0 40 BDAB COC(=O)[C@@H]1Oc2ccccc2N[C@@H]1C 3888930 LWYNSPQICDDDMM-GMSGAONNSA-N 207.229 1.421 0 40 BDAB O=C(CC[C@H]1CCCO1)N1CCSCC1 49215004 BCZBDYDWLBFTTP-SNVBAGLBSA-N 229.345 1.521 0 40 BDAB Cc1[nH]c2ccccc2[n+]1CCC(=O)O 6268934 ZBXHHZFMTRYXCG-UHFFFAOYSA-O 205.237 1.239 0 40 BDAB c1ccc(CCN2CC(n3cccn3)C2)nc1 69516601 LQIDACFUMXSDQM-UHFFFAOYSA-N 228.299 1.378 0 40 BDAB Cn1nnc2cc(NC(=O)NC3CC3)ccc21 4695351 QQKBRLSUDYPAJT-UHFFFAOYSA-N 231.259 1.252 0 40 BDAB CC(C)[C@H](NCc1ccccc1)C(=O)O 4762493 FJBAOZHBRMLMCP-NSHDSACASA-N 207.273 1.885 0 40 BDAB in-vitro COc1cccc(CC2=NO[C@@H](C(=O)O)C2)c1 4721644 GTRNMPXVDUAZQW-LLVKDONJSA-N 235.239 1.467 0 40 BDAB Cc1ccccc1OCC(=O)Nc1nnc[nH]1 5730805 OTCOTIIRNVVQRQ-UHFFFAOYSA-N 232.243 1.131 0 40 BDAB COCCOCC(=O)Nc1cccc(N)c1C 19268396 KIFMGDTZUHSGMA-UHFFFAOYSA-N 238.287 1.179 0 40 BDAB in-vitro O[C@H]1CCCC[C@H]1CNc1cnccn1 82997431 AERWPHBTZYPZBM-UWVGGRQHSA-N 207.277 1.440 0 40 BDAB C[C@@H](O)[C@H]1CCN(Cc2ccccc2)C1 82930910 ANQRCZQKWVDTIB-YPMHNXCESA-N 205.301 1.889 0 40 BDAB in-vitro C[C@H](O)/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O 96023780 KLPBEXRQJBKPDM-JQQSAOSDSA-N 226.272 1.384 0 40 BDAB biogenic O=C(O)c1csc(-c2ccnnc2)n1 83344985 TVEWUGABIVCMQS-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB CC[C@@](NC(=O)C1CC=CC1)(C(N)=O)C(C)C 97081668 YDYKZVCUQSGZLQ-ZDUSSCGKSA-N 238.331 1.359 0 40 BDAB O=C1c2ccccc2C(=O)N1Cc1cnccn1 97673631 YPEVCODAVBWIQX-UHFFFAOYSA-N 239.234 1.273 0 40 BDAB CC[C@H](C)CN(C)C(=O)NCCOC 84721692 ZYUWKGWCMRWYLE-VIFPVBQESA-N 202.298 1.320 0 40 BDAB Clc1nc(N2CCCC2)c2nccnc2n1 95470287 AVSAJVMOXGXVDJ-UHFFFAOYSA-N 235.678 1.673 0 40 BDAB CN1CC[C@@H](Oc2cccc(F)c2)C1=O 75496580 JWLJWMCLUCDWSD-SNVBAGLBSA-N 209.220 1.435 0 40 BDAB COC(=O)[C@@]1(C)Cc2ccccc2C1=O 38392279 PMJCDJNXOXOUKF-LBPRGKRZSA-N 204.225 1.605 0 40 BDAB CCc1ccccc1NC(=O)C1CN(C(C)=O)C1 70810469 RNWNKVHNSPMLLT-UHFFFAOYSA-N 246.310 1.666 0 40 BDAB CNCC(=O)N1CCC(Cc2ccccc2)CC1 37387761 BYJIFKBBVJUJTI-UHFFFAOYSA-N 246.354 1.687 0 40 BDAB O=C(O)CCCNCCc1ccccc1 36379549 JSUKJSGJFFTJOL-UHFFFAOYSA-N 207.273 1.684 0 40 BDAB COc1cc(SC)c(OC)cc1CCO 38276632 HRRLGKRNHGHWHM-UHFFFAOYSA-N 228.313 1.961 0 40 BDAB CCOC(=O)[C@@H](CN)[C@@](C)(CC)N(CC)CC 72210433 IXTGTFBYFGOFFI-DGCLKSJQSA-N 244.379 1.635 0 40 BDAB Cc1cc(CN[C@H](C)c2cnn(C)c2C)no1 180231128 QUAIZYHHKPPGQV-SECBINFHSA-N 234.303 1.876 0 40 BDAB Cn1nc(N)cc1C(=O)Nc1ccccc1 72338248 TYOYPAWASOUDNR-UHFFFAOYSA-N 216.244 1.255 0 40 BDAB O=C(NCCC1CSC1)c1cccnc1 521396263 FPYCROBUTILHRZ-UHFFFAOYSA-N 222.313 1.565 0 40 BDAB CC(=O)N1CCC[C@@H](c2ccnc(C)n2)C1 72369481 ZUSNBPDAXHZQFD-LLVKDONJSA-N 219.288 1.511 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1cccs1 185415062 OQAQKZUSPNPOSY-SSDOTTSWSA-N 228.269 1.857 0 40 BDAB CC(C)=CCNC(=O)NCC[C@H]1CCCO1 225620040 CGCPYDLYANGKIZ-LLVKDONJSA-N 226.320 1.821 0 40 BDAB NCCOc1cc(F)cc(F)c1Cl 85391985 LEFUHIUNCODFDK-UHFFFAOYSA-N 207.607 1.956 0 40 BDAB CCc1noc(-c2cc(C3CC3)n[nH]2)n1 45894634 CRZIWRDYUUYWHR-UHFFFAOYSA-N 204.233 1.900 0 40 BDAB CC(C)c1nc(N)cc(SCC(=O)O)n1 49469960 OXIJBDRUMSTLHZ-UHFFFAOYSA-N 227.289 1.359 0 40 BDAB CC(C)(C)OC(=O)NCCNc1ncccn1 49390640 PSFPVLOLPHPRCU-UHFFFAOYSA-N 238.291 1.413 0 40 BDAB CCCNC(=O)c1ccc(C(F)(F)F)nc1O 48290960 OWYDKIDEXZZNGV-UHFFFAOYSA-N 248.204 1.946 0 40 BDAB CC(=O)N(C[C@@H]1CCCO1)C1CCCC1 89930354 ITKXGSLMUZGMBQ-LBPRGKRZSA-N 211.305 1.957 0 40 BDAB CN(C)C(=O)c1cnc(-c2ccncc2)s1 95401275 LULCSZRSMHFAAJ-UHFFFAOYSA-N 233.296 1.907 0 40 BDAB CC(C)N(C)Cc1noc2c1CNCC2 96259794 BJPKBLDZWNQSAJ-UHFFFAOYSA-N 209.293 1.161 0 40 BDAB O=C1CCCC2(CCN(Cc3ccco3)CC2)N1 96047383 DHIIDOWIOLGCKF-UHFFFAOYSA-N 248.326 1.914 0 40 BDAB COCCn1cc(-c2cc(Cl)ncn2)cn1 96524146 MULIWSILAYYBTJ-UHFFFAOYSA-N 238.678 1.640 0 40 BDAB C[C@H](c1nccs1)N(C)C1CCNCC1 95068199 PLNOKRIRHKKBFF-SECBINFHSA-N 225.361 1.888 0 40 BDAB CC[C@@H]([C@H](N)C(C)(C)C)S(C)(=O)=O 96524915 ZFNBSYOTISBHDD-YUMQZZPRSA-N 207.339 1.183 0 40 BDAB N[C@@H](CCc1cc(F)cc(F)c1)C(=O)O 95749196 FBFLLXPTFAGZMT-VIFPVBQESA-N 215.199 1.309 0 40 BDAB Cc1nn(C)c(F)c1CNc1cnn(C)c1 256055147 ZJSZAKWYFIOLBU-UHFFFAOYSA-N 223.255 1.213 0 40 BDAB CN1CCCC[C@@H]1c1ncc(C(N)=O)s1 257337729 YUDDLUKLHPTLDR-SSDOTTSWSA-N 225.317 1.399 0 40 BDAB CCC(=O)N1CCC[C@@]1(C)c1nc(C)no1 257249973 JKLUXROSOYNMPI-NSHDSACASA-N 223.276 1.626 0 40 BDAB C[C@@H](C(=O)O)c1ccc(S(C)(=O)=O)cc1 40740243 STBCWDXXDFGWBA-SSDOTTSWSA-N 228.269 1.278 0 40 BDAB in-vitro COc1cccc(-c2nc(CN)co2)c1 57492222 VTOCLFFVCLIXPZ-UHFFFAOYSA-N 204.229 1.809 0 40 BDAB in-vitro Fc1n[nH]c2nc(Cl)nc(Cl)c12 953057356 YTEARNHEYAEGRQ-UHFFFAOYSA-N 206.995 1.799 0 40 BDAB in-vitro CN1CCC[C@@H](CN(C)CC(C)(C)O)C1 96421136 IPIGHLASMMBUBB-LLVKDONJSA-N 214.353 1.031 0 40 BDAB O=C(CC1CC1)n1nnc2ccccc21 82268415 GOLVCDNZBOLINT-UHFFFAOYSA-N 201.229 1.872 0 40 BDAB Cc1ccc(CNc2ccc(OCCO)nc2)o1 95436168 HCFNHCPOBZOCOT-UHFFFAOYSA-N 248.282 1.966 0 40 BDAB Cc1ccccc1-n1[nH]cc(C(=O)O)c1=N 101095094 HPIXOQIRYONQPW-UHFFFAOYSA-N 217.228 1.291 0 40 BDAB CCCCCNC(=O)C(=O)NCCCCC 5502712 BIWORINYMLIGPU-UHFFFAOYSA-N 228.336 1.599 0 40 BDAB CCCC(=O)Nc1ccc2nonc2c1 11638311 CTBXHRTVHOBMES-UHFFFAOYSA-N 205.217 1.961 0 40 BDAB CCc1cc([C@H]2CCCN2CCC(=O)O)on1 12398722 IBSUMVYWTXKCGE-SNVBAGLBSA-N 238.287 1.849 0 40 BDAB O=C(Nc1ccc(F)cc1)n1cncn1 16428530 ZKMVPILFQMHFIJ-UHFFFAOYSA-N 206.180 1.497 0 40 BDAB CCn1cc(CNc2nc(C(C)C)nn2C)cn1 162318692 HGJLBOKBJMDXRM-UHFFFAOYSA-N 248.334 1.767 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CNC[C@@H](F)C1 616569508 UPBZJZJIXWPUNM-IUCAKERBSA-N 232.299 1.553 0 40 BDAB C[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCS(C)(=O)=O 75838176 WLXQEAIAMZLKKI-WOPDTQHZSA-N 245.388 1.684 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1cc2ccccc2[nH]1 335503282 HYOUCKCEGBFNEF-ZYHUDNBSSA-N 230.267 1.421 0 40 BDAB COC(=O)CNc1ccc(OC)c(OC)c1 20045858 KQIAXHHPYWVMGS-UHFFFAOYSA-N 225.244 1.289 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H]2C(=O)O 100127892 ICEBNUREWSCJKO-HRDYMLBCSA-N 241.287 1.717 0 40 BDAB in-vitro COc1ccc(N)cc1-n1nnnc1C1CC1 50309021 OBICWPYVCMIRFH-UHFFFAOYSA-N 231.259 1.131 0 40 BDAB in-vitro C[C@H](c1ccccc1)[C@@]1(C)NC(=O)NC1=O 1563564 IDDLNYIXRAHQFJ-PRHODGIISA-N 218.256 1.388 0 40 BDAB O=C(O)[C@H]1C=C[C@@H](C(=O)O)c2ccccc21 1564618 FMPOSZITAILTAE-AOOOYVTPSA-N 218.208 1.593 0 40 BDAB COc1ccc(C[C@H]2CCCN[C@H]2C(=O)O)cc1 1563682 XUEGLYQRZTXZJX-DGCLKSJQSA-N 249.310 1.691 0 40 BDAB CN(C)CC(CN(C)C)[C@H](O)c1ccccc1 1610074 SQIRUSMYBMFOTE-CQSZACIVSA-N 236.359 1.459 0 40 BDAB Cc1cccc(NCS(=O)(=O)O)c1 1669692 GKLLAQQMVKEFPV-UHFFFAOYSA-N 201.247 1.252 0 40 BDAB CSc1nc(N)nc2nc(C)cc(C)c12 1682026 WZMFHCGMQIBYRZ-UHFFFAOYSA-N 220.301 1.946 0 40 BDAB CCc1nnc2nc(-c3ccc(OC)cc3)[nH]n12 3160402 SGOSZBMTVOGDFA-UHFFFAOYSA-N 243.270 1.690 0 40 BDAB CNC(=O)c1ccc(C(F)(F)F)nc1C 32796725 RSGBKBNUYUIIIH-UHFFFAOYSA-N 218.178 1.768 0 40 BDAB C/C=C/C=C/C(=O)N1C(=O)C(=O)c2ccccc21 4832806 AEFNWHWNRXICSA-DSXPNFDZSA-N 241.246 1.875 0 40 BDAB Cc1ccc(C(=O)CSc2nnnn2C)cc1 421109 NROIRGFYCXAMGX-UHFFFAOYSA-N 248.311 1.494 0 40 BDAB CCNc1cc(C(=O)N(CCO)C2CC2)ccn1 50791099 OJPSPYYTLOIOBH-UHFFFAOYSA-N 249.314 1.110 0 40 BDAB CCCN1C(=O)[C@@H](NC(C)=O)c2cc(C)ccc21 543639 DVINISLYLWCLNH-ZDUSSCGKSA-N 246.310 1.929 0 40 BDAB O=C1CSC(=O)N1CNc1cccc(F)c1 971670 XSHPYVFCEFAAFU-UHFFFAOYSA-N 240.259 1.891 0 40 BDAB CC(=O)NCCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 105658265 DAPBKOPOGSAFGI-SDDRHHMPSA-N 238.331 1.065 0 40 BDAB CCCC(=O)N1CCCN(C[C@H](O)CC)CC1 75645261 KXJYXLLTXPYNDL-GFCCVEGCSA-N 242.363 1.092 0 40 BDAB N=C(N)COc1cccc2cccnc12 55476660 GOISYCDKSCDUNV-UHFFFAOYSA-N 201.229 1.550 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](C1)C2=O 100010372 ZORCNALJSKPJDE-RKDXNWHRSA-N 225.288 1.832 0 40 BDAB N=C(N)c1ccc(-n2cccn2)cc1Cl 61856803 LRRRXWXGOYMJMP-UHFFFAOYSA-N 220.663 1.810 0 40 BDAB CNC(=O)CNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 25268040 YPSKBGCBIYNBOW-MWLCHTKSSA-N 238.331 1.087 0 40 BDAB c1coc(-c2noc(CN3CCOCC3)n2)c1 44070237 NMAGTTYDKZSZPI-UHFFFAOYSA-N 235.243 1.162 0 40 BDAB OCCc1ccncc1Br 59145272 INZATZQYSAGDDF-UHFFFAOYSA-N 202.051 1.379 0 40 BDAB Brc1cnc([C@@H]2CCCN2)[nH]1 113369406 KYKBJSWUULGMBH-YFKPBYRVSA-N 216.082 1.597 0 40 BDAB NC[C@@]1(CO)C[C@H]1c1ccc2c(c1)CCO2 62713746 CMOSMEMGDDNXRT-WCQYABFASA-N 219.284 1.046 0 40 BDAB Cc1ccc(O)c(C(=O)OCc2nc(C)no2)c1 22408677 PMDVLRWIBIPDBI-UHFFFAOYSA-N 248.238 1.749 0 40 BDAB COC(=O)c1cc(C)nc2nc(N)sc12 62151928 WOQVEUMLOZQOMR-UHFFFAOYSA-N 223.257 1.369 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1ccc2c(c1)CCO2 62713754 CMOSMEMGDDNXRT-YPMHNXCESA-N 219.284 1.046 0 40 BDAB CCCN(CC(=O)O)C(=O)Cc1ccc(C)cc1 38019707 PBBXMPKXRROBCN-UHFFFAOYSA-N 249.310 1.861 0 40 BDAB O[C@@H]1CCCN(Cc2cccc(F)c2F)C1 38539567 CPETWDSDEAALNC-SNVBAGLBSA-N 227.254 1.922 0 40 BDAB Cc1ccc(NC2=NC(C)(C)NC(N)=N2)cc1 3886785 YPGKBEFAUYJKSV-UHFFFAOYSA-N 231.303 1.417 0 40 BDAB in-vitro COc1ccc(/C=C/c2ccc(=O)n(C)n2)cc1 4041606 VZUFDAHNIOHXPA-ZZXKWVIFSA-N 242.278 1.959 0 40 BDAB O=C(N[C@@H]1CCSC1=O)c1cccs1 4010835 WJVTYFZNDHXOBY-ZCFIWIBFSA-N 227.310 1.510 0 40 BDAB O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3 5133852 JYIJIIVLEOETIQ-XDQVBPFNSA-N 248.370 1.872 0 40 BDAB biogenic,in-vitro C[S@](=O)c1snnc1-c1ccccc1 5211947 BDRICPCEDPKWPB-CQSZACIVSA-N 224.310 1.943 0 40 BDAB Cn1cc([C@H]2CCCN2C(=O)c2ccoc2)cn1 69929950 UWNQFKUTNNQUEQ-GFCCVEGCSA-N 245.282 1.990 0 40 BDAB Cc1n[nH]c(-c2ccccc2)c1CCO 8733297 KNNLQQNZZQULHY-UHFFFAOYSA-N 202.257 1.920 0 40 BDAB CC(=O)NC1CCN(Cc2cccc(O)c2)CC1 92670159 MUNFFAAXBWICLY-UHFFFAOYSA-N 248.326 1.493 0 40 BDAB Cc1cc(CNC(=O)N(C)[C@@H](C)C2CC2)on1 97000131 KZEHPAUMUGDYQO-VIFPVBQESA-N 237.303 1.923 0 40 BDAB O=C(Nc1nc2c(s1)CNCC2)C1CC1 19681338 UCRIONVKVODQME-UHFFFAOYSA-N 223.301 1.137 0 40 BDAB Cc1ccc(CC(=O)N2CCCO2)cn1 97108779 PUXWMOUUBOKCNN-UHFFFAOYSA-N 206.245 1.096 0 40 BDAB C[C@@H](O)[C@H]1CCCN(Cc2ccco2)C1 97236885 VJXYYJQMSDWDSK-MNOVXSKESA-N 209.289 1.872 0 40 BDAB CC(C)COC[C@@H](C)NC(=O)N1CCC1 84544402 PSBFAFOJUDGXPM-SNVBAGLBSA-N 214.309 1.463 0 40 BDAB Cc1ccc(OCc2nnc(N)o2)c(C)c1 26472996 NVWQOEYKMOSGLA-UHFFFAOYSA-N 219.244 1.848 0 40 BDAB COCCNC(=O)N1CC=C(c2ccccc2)C1 95467175 NLWGQPHTOMFGME-UHFFFAOYSA-N 246.310 1.742 0 40 BDAB CCc1nsc(SCC2OCCO2)n1 95990885 HUADJZIIJHXCOL-UHFFFAOYSA-N 232.330 1.566 0 40 BDAB C[C@H](CNS(C)(=O)=O)c1ccsc1 74979480 VTGDEHHOHIHDMP-SSDOTTSWSA-N 219.331 1.401 0 40 BDAB c1cn2c(n1)[C@@H](CNCc1cnc[nH]1)CCC2 89884729 UXRQHMWAFOAAFH-SNVBAGLBSA-N 231.303 1.273 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@@H](C)C2)cc1 62608747 LWDAIRKTSYNTQV-NSHDSACASA-N 218.300 1.429 0 40 BDAB CCOC(=O)[C@H](C)n1c(=O)[nH]c2ccccc21 38918463 UKSIGYJJEZHFFH-QMMMGPOBSA-N 234.255 1.454 0 40 BDAB COC(=O)[C@H](CC(C)C)NC(=O)C1CCC1 35152880 RFCQUKGJJQJQEN-JTQLQIEISA-N 227.304 1.490 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C(=O)OCC1(C)C 38524780 VFMOQDRCUISPFG-SSDOTTSWSA-N 229.276 1.463 0 40 BDAB Cc1cc(-c2nc(Cc3noc(C)n3)no2)on1 78774075 OBKLMLUEQVMLPA-UHFFFAOYSA-N 247.214 1.315 0 40 BDAB CCc1nccn1-c1cncc([C@@H]2CCCN2)n1 72344153 WCXJHQBSUIPWCO-JTQLQIEISA-N 243.314 1.649 0 40 BDAB C[C@@H]1[C@@H]2CNC[C@@H](C2)CN1C(=O)OC(C)(C)C 216533888 CSHNBDVNMQPTLV-MXWKQRLJSA-N 240.347 1.851 0 40 BDAB O=C1CCCN1Cc1nc(C2CC2)no1 72329929 GPHGOXQWZZCWBZ-UHFFFAOYSA-N 207.233 1.069 0 40 BDAB O=C(O)COC[C@@H]1CCN(Cc2ccccc2)C1 79390242 WYWKFFDCRWCOTD-CYBMUJFWSA-N 249.310 1.610 0 40 BDAB CC(C)=CCNC(=O)N[C@@H]1CCCOCC1 189793388 DGSCIOIDUNCSPL-LLVKDONJSA-N 226.320 1.821 0 40 BDAB O=C(O)c1ccc(Cl)cc1N1CCOCC1 42684484 IHYFFVBBYOBWEO-UHFFFAOYSA-N 241.674 1.875 0 40 BDAB Cc1cccc(CN2CCNC[C@H]2C)c1 41213205 GOIOTTTUSVAYLX-GFCCVEGCSA-N 204.317 1.789 0 40 BDAB CCOC(=O)c1nc(C(C)(C)C)oc1N 84199457 YCIOVYFMXJLECW-UHFFFAOYSA-N 212.249 1.731 0 40 BDAB CCCCn1cc([C@H](O)C2(CN)CCC2)cn1 85395864 LQYSOMRCYVIKRE-LBPRGKRZSA-N 237.347 1.846 0 40 BDAB NCc1nc(-c2ccccc2OC(F)F)no1 89262314 WRWZDGBZSREGFI-UHFFFAOYSA-N 241.197 1.797 0 40 BDAB C[C@H]1CO[C@@H](CO)CN1C(=O)OC(C)(C)C 88093352 QGEFRGPCFOEDNF-DTWKUNHWSA-N 231.292 1.003 0 40 BDAB O=C(N[C@H]1CCc2ccccc21)[C@@H]1CCCO1 40477375 FOWZTXHLBPXUBI-STQMWFEESA-N 231.295 1.969 0 40 BDAB Nc1cnc([C@@H]2CCNC(=O)C2)c(Cl)c1 199780296 MAVWJVNQOVOVMJ-ZCFIWIBFSA-N 225.679 1.311 0 40 BDAB OC[C@H]1CCC[C@@H]1NC1CCSCC1 89598009 VRQHIUTVTHDWHE-KOLCDFICSA-N 215.362 1.633 0 40 BDAB CCOC(=O)CC(=O)Cc1ccc(OC)cc1 2518210 ZZEJIZHZTDVNRS-UHFFFAOYSA-N 236.267 1.760 0 40 BDAB COC(=O)c1cc2nn[nH]c2cc1Cl 725328286 ZSXYZGSFJXBZFR-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB CC(C)N(C)C(=O)[C@H]1CCC2(CCNCC2)O1 96157307 VKNABONQPBTSBG-LLVKDONJSA-N 240.347 1.154 0 40 BDAB COCCCn1ccc(NCc2ncc[nH]2)n1 96473167 BFCQIOYWSUFSQB-UHFFFAOYSA-N 235.291 1.255 0 40 BDAB CCNS(=O)(=O)[C@@H]1CCN(CC(C)(C)C)C1 97235459 HXYBGVMHIQRJID-SNVBAGLBSA-N 248.392 1.046 0 40 BDAB CCOC(=O)[C@@H]1OC2(CCCCC2)C1=O 238797098 PEAQPGHRIILGKE-MRVPVSSYSA-N 212.245 1.220 0 40 BDAB N[C@H]1CCCCn2c1nnc2C(F)(F)F 96509932 HDEAHFUEFRLIQE-YFKPBYRVSA-N 220.198 1.481 0 40 BDAB CC1=Nc2sc3c(c2[C@@H](O)N1N)CCCC3 96372336 SRDPJHYKONJFCA-LLVKDONJSA-N 237.328 1.857 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@@H]1c1ccncn1 257250725 JNUOLUHFAPYRNY-LLVKDONJSA-N 243.270 1.177 0 40 BDAB OCCCCNCc1ccnn1C(F)F 256054828 XZFRUKOTBXOUIP-UHFFFAOYSA-N 219.235 1.140 0 40 BDAB Cc1nccnc1N1CCN(C(C)C)CC1 281606283 IRGYXJXVUWJQIS-UHFFFAOYSA-N 220.320 1.315 0 40 BDAB Cn1nnnc1-c1cccc(Br)n1 575455711 SOZXRJFYLZNDGD-UHFFFAOYSA-N 240.064 1.035 0 40 BDAB CC1(C(=O)O)C[C@@](C)(CO)C[C@](C)(CO)C1 675029984 FLLYGZVTFCWJQK-QWRGUYRKSA-N 230.304 1.258 0 40 BDAB COc1ccccc1SCCC(N)=O 33433188 CSBNYSWTQGFIAE-UHFFFAOYSA-N 211.286 1.663 0 40 BDAB O=C(CC1CCCC1)NC[C@H]1CCCO1 58299654 NEWDTDRCEPRVLY-LLVKDONJSA-N 211.305 1.862 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2C1CCOCC1 68958188 SJMUAEGSLCPXCD-FOSCPWQOSA-N 211.305 1.153 0 40 BDAB COC(=O)Cc1coc2cc(O)ccc12 66346046 BRYPZFFZTRQJSU-UHFFFAOYSA-N 206.197 1.854 0 40 BDAB in-vitro OC1C[C@@H]2CC[C@H](C1)N2c1nncs1 69967902 VZACWRNPOWIAIA-DHBOJHSNSA-N 211.290 1.030 0 40 BDAB Cc1cnccc1NCC(=O)NC(C)C 70047074 IIZWOOTUTJDIKP-UHFFFAOYSA-N 207.277 1.327 0 40 BDAB C[C@H](C(=O)N1CCN(C)CC1)c1ccccc1 96026203 BUMKVLHSYMXXSP-LBPRGKRZSA-N 232.327 1.564 0 40 BDAB O=C1NCCCC[C@@H]1Oc1ccc(O)cc1 36896733 ZRDSKVPEERFXRU-NSHDSACASA-N 221.256 1.440 0 40 BDAB in-vitro Cc1cc(Cl)cc(C(=O)N[C@H](C)C(=O)O)c1 88139438 XWHZFXGJAGSMSP-SSDOTTSWSA-N 241.674 1.851 0 40 BDAB COc1ccc(Cn2ccc(N)n2)cc1 37418704 RZXDPVYHYSEUIZ-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB in-vitro CS[C@@H]1CCC[C@H]1N(C)CCOCCO 195531582 LXPBTSFLLDYSGY-GHMZBOCLSA-N 233.377 1.211 0 40 BDAB COCC[C@@H](C)N[C@H]1CSC1(C)C 336654080 NFKGWVWWUACVHZ-BDAKNGLRSA-N 203.351 1.895 0 40 BDAB CN(C)CCNCc1ccc(Cl)cc1 22942447 SMWIUHREBRXUMI-UHFFFAOYSA-N 212.724 1.991 0 40 BDAB in-vitro CC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@@H]2C1 575607510 PLXGBXZVPCXZSL-HUUCEWRRSA-N 244.338 1.597 0 40 BDAB Cc1cccc(OCc2cnn(C)c2)n1 585653860 AGGXCXBUCSXMQO-UHFFFAOYSA-N 203.245 1.703 0 40 BDAB CCNS(=O)(=O)c1ccc(OC)c(CC)c1 11566461 AFAZIPIGAFIYLK-UHFFFAOYSA-N 243.328 1.556 0 40 BDAB O=C1[C@H]2C[C@H]2C(=O)N1c1cc(F)ccc1F 12410130 YCZBHGHVOFSZID-KNVOCYPGSA-N 223.178 1.474 0 40 BDAB O=C(O)[C@H](Cc1c[nH]cn1)NCc1ccccc1 15919758 FOYXZVHDLXZETB-LBPRGKRZSA-N 245.282 1.195 0 40 BDAB CCOC(=O)c1cc2ccccc2[n+]([O-])c1N 16687766 XYPOYWUWPAEQSU-UHFFFAOYSA-N 232.239 1.232 0 40 BDAB CCOC(=O)CC1O[C@H]2CCCC[C@H]2O1 17161940 DNWWNDAYSZGGBV-SLHIUPAKSA-N 214.261 1.624 0 40 BDAB COc1ccc2cc(CNN)ccc2c1 19274065 VCFZHVDNSOUPCH-UHFFFAOYSA-N 202.257 1.812 0 40 BDAB CC(C)N1CCCC[C@H]1c1cc(CO)[nH]n1 19695398 KYQGWBLFAODZNN-LBPRGKRZSA-N 223.320 1.837 0 40 BDAB CCN1C(=O)/C(=C/c2cccs2)NC1=S 8226784 OJBKLEQQOXUUPB-VURMDHGXSA-N 238.337 1.826 0 40 BDAB CCOC(=O)[C@@H](F)C(=O)c1ccccc1 2518343 DTELMTOYSPFNNP-VIFPVBQESA-N 210.204 1.771 0 40 BDAB CCCC(=O)N(C)Cc1cn(C)nc1C 12064973 GGRMQABQPJAQRX-UHFFFAOYSA-N 209.293 1.487 0 40 BDAB COc1cccc(CN2CCN(C(C)=O)CC2)c1 40161807 XWXWVPKBFTWINP-UHFFFAOYSA-N 248.326 1.359 0 40 BDAB Cc1cc(=NC[C@@H]2CCc3nccn3C2)[nH]cn1 547746518 CTSHBJVTSJYXPM-NSHDSACASA-N 243.314 1.078 0 40 BDAB CN1CC[C@@H](Oc2nc3ccccc3n2C)C1 585651926 RNEVZFZNRHAAAG-SNVBAGLBSA-N 231.299 1.656 0 40 BDAB O=C(NCCCn1ccnc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101289983 AMPGTEOZFIESHK-JHJVBQTASA-N 247.342 1.826 0 40 BDAB CC(C)(C)OC(=O)NC[C@@](C)(N)C1CC1 60279989 IZRPKDHEVZDZET-LLVKDONJSA-N 214.309 1.639 0 40 BDAB in-vitro Cc1ccc(C)c(CN(CCO)CCO)c1 1585902 DFEZODZAYCRHAK-UHFFFAOYSA-N 223.316 1.090 0 40 BDAB CCCOC(=O)[C@@H](C)Sc1nnc(N)s1 40939768 PXHOAHBFHLENRB-RXMQYKEDSA-N 247.345 1.554 0 40 BDAB Clc1cc2c(c3c1CONC3)OCO2 1692724 IKEDVRKTMADATF-UHFFFAOYSA-N 213.620 1.604 0 40 BDAB Cc1nc2n(C)nc(S)[n+]2c2ccccc12 387688 SUZCJYTTWMHEDG-UHFFFAOYSA-O 231.304 1.304 0 40 BDAB O=C(CN1CCCCCC1)N1CCCCC1 32668099 NIZHDFSYKCTNAN-UHFFFAOYSA-N 224.348 1.875 0 40 BDAB CC(C)NC(=O)c1ccc2c(c1)NC(=O)CO2 32721979 RXRPCORMIRTTHP-UHFFFAOYSA-N 234.255 1.156 0 40 BDAB O=C(NCc1cc[nH]n1)Nc1ccccc1 32927899 RUADUKIWZOVCFC-UHFFFAOYSA-N 216.244 1.731 0 40 BDAB O=C(O)C(=O)Nc1ccc(F)c(Cl)c1 2787452 OJUWBNZOUDHLMZ-UHFFFAOYSA-N 217.583 1.502 0 40 BDAB Cc1cc(NCCN)nc(N2CCCCC2)n1 8731106 HIBAASODDALHID-UHFFFAOYSA-N 235.335 1.146 0 40 BDAB COc1cc(N)ccc1OCCN1CCCC1 22012928 VBPMITJBSXBGOI-UHFFFAOYSA-N 236.315 1.752 0 40 BDAB O[C@H]1CC[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)C[C@H]1O 100251090 SGUPAOBRTOEZCB-DIURFFJMSA-N 210.317 1.945 0 40 BDAB CCNC(=O)N(C)Cc1c(C)noc1C 46906056 LYDDDSAPWNEXAJ-UHFFFAOYSA-N 211.265 1.453 0 40 BDAB COCCN1CCN(Cc2ccsc2)CC1 53421655 CVYVCWBCVVRZQZ-UHFFFAOYSA-N 240.372 1.512 0 40 BDAB O=C(O)/C=C\C(=O)NC12CC3CC(CC(C3)C1)C2 104133686 PEJLLAYEHDKJKZ-UPHRSURJSA-N 249.310 1.712 0 40 BDAB Cc1cc(C)cc(NC(=O)[C@H](C)NC(N)=O)c1 23198238 LHSGYUANKJVVNO-VIFPVBQESA-N 235.287 1.299 0 40 BDAB COc1cc2c(cc1O)CN1CCC(=O)C[C@H]1C2 24717615 OKUPCJIUKDLYEZ-LLVKDONJSA-N 247.294 1.490 0 40 BDAB COc1cc2c(=O)[nH]cnc2cc1OC(C)C 34570376 JFNTXYWQFXBRPY-UHFFFAOYSA-N 234.255 1.719 0 40 BDAB C[C@H](NC(=O)NCc1cccnc1)[C@@H]1CCCO1 47597046 RBHJXERQKDXNCJ-JQWIXIFHSA-N 249.314 1.448 0 40 BDAB O[C@@H]1CCN(c2nc3ccccc3o2)C1 61707391 HXDISUFYLUUTLD-MRVPVSSYSA-N 204.229 1.399 0 40 BDAB c1coc(CN2C[C@H]3CNC[C@@H](C3)C2)c1 104046431 FESGHVXCMRTRJC-GHMZBOCLSA-N 206.289 1.321 0 40 BDAB C[C@H](N)c1nc(-c2cccc(F)c2)no1 34797631 JYWCLNMDUFEPTB-LURJTMIESA-N 207.208 1.895 0 40 BDAB in-vitro COC(=O)C[C@@]1(C)[C@H]2CC[C@@]1(C)C(=O)C2 108359590 FKSIAZGQUYVQCA-UWJYBYFXSA-N 210.273 1.945 0 40 BDAB CC(C)(C)OC(=O)c1cncc(C(=O)O)c1 35569374 YYBHLCNFHSXYNP-UHFFFAOYSA-N 223.228 1.735 0 40 BDAB CCN(CC)C(=O)/C=C/c1c(C)nn(C)c1C 58296137 HFQWTVBKMVBFEG-CMDGGOBGSA-N 235.331 1.919 0 40 BDAB CC(C)=CC(=O)O[C@@H](C)C(=O)Nc1ncccn1 11240050 DQNPVTHBXWLNIX-VIFPVBQESA-N 249.270 1.313 0 40 BDAB Cc1ncc(CN[C@@H]2CCc3ncnn3C2)s1 69652202 HRJDHQIHRTVXEI-SECBINFHSA-N 249.343 1.148 0 40 BDAB C[C@@H](O)CNC(=O)Nc1ccccc1F 12972269 NGYIVLGLJMFYEV-SSDOTTSWSA-N 212.224 1.328 0 40 BDAB O=C(O)C[C@@H](n1cccn1)C(F)(F)F 62757304 KMYZQFSKQZWVLP-RXMQYKEDSA-N 208.139 1.461 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CC[C@H](N)C2)cc1Cl 63022351 XZZJEPSDSQQEAQ-JTQLQIEISA-N 238.718 1.822 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)CCC(=O)O)cc1 70310747 OQCZRTFVNCDGRP-JTQLQIEISA-N 235.283 1.978 0 40 BDAB c1cncc(OC[C@H]2CNCc3cncn3C2)c1 306124466 BQNIHKBWZGVAEJ-NSHDSACASA-N 244.298 1.077 0 40 BDAB Cc1nn(C)c(C)c1C(=O)Nc1nccs1 8768503 SEVSRFVKOUHGQV-UHFFFAOYSA-N 236.300 1.746 0 40 BDAB CC[C@@H](Nc1ccc(OC)cc1)C(=O)O 8702741 MTMUHDXGYAZWHL-SNVBAGLBSA-N 209.245 1.970 0 40 BDAB O=c1cn[nH]c(Nc2ccc(Cl)cc2)n1 8738271 XCSXQLLTKYWOPS-UHFFFAOYSA-N 222.635 1.562 0 40 BDAB COCCNS(=O)(=O)c1ccccc1Cl 14099330 NESCCVPMKSYMIT-UHFFFAOYSA-N 249.719 1.265 0 40 BDAB CC(=O)Oc1ccc2ccc[n+](C)c2c1 4521101 BWYHCXMWKBSTQV-UHFFFAOYSA-N 202.233 1.590 0 40 BDAB CC(C)(C)OC(=O)c1cn2c(n1)CCC2 66347520 NPTINIWEOCJMLN-UHFFFAOYSA-N 208.261 1.785 0 40 BDAB CC[C@H](Oc1cccc(OC)c1)C(=O)O 4892625 HIZFZJGUWJWWBZ-JTQLQIEISA-N 210.229 1.937 0 40 BDAB CCC[C@@H](NC(=O)C1=CCCCO1)C(=O)OC 91142215 GGBYSFFREGVGDF-SECBINFHSA-N 241.287 1.139 0 40 BDAB CC[C@H](C)C(=O)NC[C@@H](O)Cc1ccccc1 71856898 MISLDYJYMLDYPR-AAEUAGOBSA-N 235.327 1.752 0 40 BDAB NC1(C(F)(F)F)CCC2(CC1)OCCO2 72266532 TYRJYMGLJBGINF-UHFFFAOYSA-N 225.210 1.563 0 40 BDAB in-vitro Cc1ncccc1CNCCn1cccn1 72270971 VTDROXRPNSXBKO-UHFFFAOYSA-N 216.288 1.376 0 40 BDAB Cc1ccc(C)c(C(=O)NC(C)(C)CC(N)=O)c1 97112212 KTKMJNLQEILTHB-UHFFFAOYSA-N 248.326 1.687 0 40 BDAB Cc1nnc(COC(=O)c2ccco2)s1 95459524 NCBUDBXGNOEOGD-UHFFFAOYSA-N 224.241 1.797 0 40 BDAB COCCCCC(=O)N1[C@@H](C)CN(C)C[C@@H]1C 95440464 NFQLFRGXBWBSPX-RYUDHWBXSA-N 242.363 1.354 0 40 BDAB C[C@@H](CO)N(C)C(=O)c1cccc2cc[nH]c12 95979641 KDXCMTQMDGMFAJ-VIFPVBQESA-N 232.283 1.621 0 40 BDAB O=C(O)C/C(=C/c1cccs1)C(=O)O 39294014 IFOJJCRPWRUDTG-XQRVVYSFSA-N 212.226 1.691 0 40 BDAB Cc1nn(CC(=O)O)c2c1[C@@H]1[C@H](C2)C1(C)C 195108 RVIRSEHMYVUREV-CPCISQLKSA-N 220.272 1.572 0 40 BDAB biogenic c1ccc(O[C@@H]2CO[C@]3(CCCNC3)C2)nc1 306124278 BLLNFLDJCUZTAR-WCQYABFASA-N 234.299 1.372 0 40 BDAB CCOC(=O)c1nc2c(C)cccn2c1N 36222060 KNGMLBLEBFJEKE-UHFFFAOYSA-N 219.244 1.402 0 40 BDAB CCO[C@@H]1C[C@@H](NCc2ncnn2C)C1(C)C 181840711 FWICURKQOKOFBM-NXEZZACHSA-N 238.335 1.108 0 40 BDAB Cn1nccc1COc1ccc(N)cc1F 72209528 MABSMPIXVNPZDD-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB CN[C@@H](C(N)=O)c1ccc(Cl)cc1Cl 37869966 NXKSOKIBHWIFJF-MRVPVSSYSA-N 233.098 1.739 0 40 BDAB O=C(NC1CCNCC1)c1ccnc(Cl)c1 79440589 HONAMYWEDRYYNN-UHFFFAOYSA-N 239.706 1.217 0 40 BDAB CCc1cc2c(nc(CC)n3nnnc23)s1 41090412 UFZAEXUYVFZMAM-UHFFFAOYSA-N 233.300 1.859 0 40 BDAB CCOC(=O)c1cc(F)cc(OC)c1N 49569152 SZIMCHYDZPDLMQ-UHFFFAOYSA-N 213.208 1.593 0 40 BDAB O=C(NCC[C@@H](O)C1CC1)c1ccsc1 77107469 RLMOBYPAWAUGCE-SNVBAGLBSA-N 225.313 1.639 0 40 BDAB COc1ncccc1CN1CC[C@H]2[C@H]1CCN2C 96100475 MDYBDNULGRQTRK-QWHCGFSZSA-N 247.342 1.369 0 40 BDAB c1cc(C2CCNCC2)nc(NC2CC2)n1 91690443 CKEDRQXEZKIGCA-UHFFFAOYSA-N 218.304 1.518 0 40 BDAB Cc1nc(C)c(C(=O)N2[C@@H](C)COC[C@H]2C)o1 98016157 PZDHSRXLQWCHQD-OCAPTIKFSA-N 238.287 1.541 0 40 BDAB C[C@@H](C(=O)N1CCC(F)(F)C1)n1cccn1 336574760 LPTKKCAAZVPQPD-QMMMGPOBSA-N 229.230 1.312 0 40 BDAB NC1CCN(c2ncnc3c2CCCC3)CC1 94871356 UQTPAOHABWPIET-UHFFFAOYSA-N 232.331 1.283 0 40 BDAB CCCn1nnnc1CN(C)c1nccs1 96461484 UOTUIPYPZLMPBU-UHFFFAOYSA-N 238.320 1.176 0 40 BDAB CCSC[C@@H](C)N(C)CC(=O)N1CCCC1 96483382 HWAVZVUSWVFIER-LLVKDONJSA-N 244.404 1.682 0 40 BDAB COc1ccccc1C1=NOC2(CCNCC2)N1 96517308 BTFAGNDQOMJUHS-UHFFFAOYSA-N 247.298 1.056 0 40 BDAB CCN[C@@H]1C(C)=N[C@H]2C[C@@H](C(=O)OC)CC[C@@H]21 96305880 PLYJHDWWKOTOCG-FIQHERPVSA-N 238.331 1.397 0 40 BDAB O=C1N(Cc2cccnc2)CC[C@@]12CCCNC2 96224735 PNKIRYPFCHFFCU-CQSZACIVSA-N 245.326 1.184 0 40 BDAB CC(C)N(C)C(=O)c1cnc2n1CCCC2 95432705 LSEXUSMNHFCCDN-UHFFFAOYSA-N 221.304 1.700 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@H]2CC[C@H]21 256028024 OMSWDVUVAPCTPE-DTWKUNHWSA-N 225.288 1.975 0 40 BDAB O=C(c1c(F)cccc1Cl)N1CCOCC1 42137362 LOTXZFFGDGEVIR-UHFFFAOYSA-N 243.665 1.952 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](O)C2 252514270 BQUFJPVUVCYXBL-XKNYDFJKSA-N 227.304 1.671 0 40 BDAB CC[C@H](C)[C@H](NC(=O)C=C(C)C)C(=O)O 33433276 IXUWAIOMQKADDY-WPRPVWTQSA-N 213.277 1.568 0 40 BDAB CCN(C)C(=O)c1cccn(C2CC2)c1=O 864810814 IEBJJUDXRAUOBG-UHFFFAOYSA-N 220.272 1.275 0 40 BDAB O=C(Nc1nnn[nH]1)[C@@H]1C[C@@H]1c1cccc(F)c1 71796052 FYUNPNXSOPWYEJ-RKDXNWHRSA-N 247.233 1.081 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1 72738904 KXINGXMRKNXCNZ-GFCCVEGCSA-N 247.294 1.517 0 40 BDAB COC1=NN[C@@H](SC(F)(F)F)C=C1 91252868 AGCATXAISOHVQK-YFKPBYRVSA-N 212.196 1.685 0 40 BDAB CCN(CC)CCN1CCOCC1(C)C 97050794 SROBTTHQAHSVEU-UHFFFAOYSA-N 214.353 1.439 0 40 BDAB C1CO[C@H](COCCN[C@H]2C[C@H]3CC[C@H]2C3)C1 110703259 MBMHJCMVDFFXFH-XUXIUFHCSA-N 239.359 1.960 0 40 BDAB CCOC(=O)[C@]1(F)C[C@@H]2CCCN2C(=O)O1 217455239 NAPPSIHVTUXEGW-XVKPBYJWSA-N 231.223 1.220 0 40 BDAB in-vitro CC(C)(C)C(=O)NCCn1ccnc1C1CC1 225565718 IWZBJZRFJRNTNQ-UHFFFAOYSA-N 235.331 1.923 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1CO 138903706 SRRXFFKYXKCTOS-HLTSFMKQSA-N 213.277 1.234 0 40 BDAB O=C1O[C](CO)CN1c1cccc(F)c1 1560405234 ZDNZHSNSLZFQNQ-UHFFFAOYSA-N 210.184 1.307 0 40 BDAB CC(=O)N1CCc2cc(NC(=O)C3CC3)ccc21 12133220 YQWUEWJAGPPIKB-UHFFFAOYSA-N 244.294 1.944 0 40 BDAB COc1ccc(CC(=O)N2CCC2)cc1 12904520 HPOIASHAOPYZCX-UHFFFAOYSA-N 205.257 1.470 0 40 BDAB CN(c1ccccn1)c1ncnc2n[nH]cc12 13597276 DWGDTXMYYRXREZ-UHFFFAOYSA-N 226.243 1.516 0 40 BDAB CNC(=O)c1ccc2ccccc2c1O 19837284 YEOGSEYGVSFBHS-UHFFFAOYSA-N 201.225 1.905 0 40 BDAB O=C(O)/C=C(\Oc1ccc(Cl)cc1)C(=O)O 4537586 PVBMXCCBTZBDPB-YVMONPNESA-N 242.614 1.772 0 40 BDAB CCCCNC(=O)/C=C/C(=O)NCCCC 1763847 XUFWBPKJNNKBMQ-BQYQJAHWSA-N 226.320 1.375 0 40 BDAB CC(C)c1noc(CN2C[C@H](C)O[C@@H](C)C2)n1 40489556 LBWAVFWYJPJZBA-UWVGGRQHSA-N 239.319 1.802 0 40 BDAB CN(CCO)C(=O)Nc1c[nH]c2ccccc12 5299776 RGBFCOCIUHFJEB-UHFFFAOYSA-N 233.271 1.624 0 40 BDAB CC(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1 73876 BURKMABBGWIRER-YRNVUSSQSA-N 230.267 1.990 0 40 BDAB CCCC1(CNC(=O)NCCO)CCC1 89949903 WCPXZHGADSRYHF-UHFFFAOYSA-N 214.309 1.248 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@H]2CCOC2)cc1 40929007 DKAXRVRNBHZCHT-VIFPVBQESA-N 235.239 1.360 0 40 BDAB Cc1occ(Br)c(=O)c1O 1580660 MJKCAYIABMSMHF-UHFFFAOYSA-N 205.007 1.416 0 40 BDAB CC(=O)OCC(=O)[C@@H]1CCC=C[C@H]1OC(C)=O 1731352 LQHMRQODXKSYHN-CMPLNLGQSA-N 240.255 1.017 0 40 BDAB COc1ccc([C@H](O)CO)c2ccccc12 2041974 KZVOPCBXRXBGDU-GFCCVEGCSA-N 218.252 1.874 0 40 BDAB COC(=O)CCCCCCCC[C@H](O)CNO 2135447 XLRSSTZQOHLADU-NSHDSACASA-N 247.335 1.620 0 40 BDAB biogenic CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccco1 2580814 SWBITFSIZYXJEV-QMMMGPOBSA-N 241.243 1.930 0 40 BDAB CCN(CCC(=O)O)C(=O)Cc1cccc(C)c1 52127542 DKRFQXBRMBUHOW-UHFFFAOYSA-N 249.310 1.861 0 40 BDAB Cn1cc(C(=O)Nc2nnc(C3CC3)s2)cn1 21292917 PWBUVWUWUYSUDG-UHFFFAOYSA-N 249.299 1.401 0 40 BDAB O=C1CC[C@@]2(C(=O)O)Sc3ccccc3N12 2626484 PHSHEPQIYFWWFV-NSHDSACASA-N 235.264 1.700 0 40 BDAB C/C(NCCc1ccc(O)cc1)=C1/CCOC1=O 4771403 GZHVGMBLHGHIEO-JLHYYAGUSA-N 247.294 1.745 0 40 BDAB CC[C@@H](Nc1ccc(OC)cc1OC)C(=O)O 8702771 ZYTXOEVHHBLNDH-SECBINFHSA-N 239.271 1.979 0 40 BDAB O[C@H]1C[C@@]23C=C[C@@]2(C1)C1(CC3)OCCO1 104153664 XEOIIRGSYGWGPB-DCAQKATOSA-N 208.257 1.221 0 40 BDAB CN1CC[C@H](NC[C@@H]2C[C@H]3C=C[C@H]2C3)C1=O 102334975 SGAGZXMYQDJGSJ-BJDJZHNGSA-N 220.316 1.019 0 40 BDAB O=C(O)CN1C(=O)CCc2ccccc21 22171142 LQGIKCCIECNYHT-UHFFFAOYSA-N 205.213 1.050 0 40 BDAB in-vitro CCC(=O)N1C[C@@H](C(=O)O)Oc2ccccc21 22211291 LKZVOCDGBFYMTL-JTQLQIEISA-N 235.239 1.275 0 40 BDAB CC(=O)Oc1c(C)ccc(C)c1C(=O)O 57339562 UFIDLAVUJPSMAT-UHFFFAOYSA-N 208.213 1.927 0 40 BDAB Fc1cc(F)cc(CN2CCNCC2)c1 22942402 KIUFJPFAJJKTOP-UHFFFAOYSA-N 212.243 1.370 0 40 BDAB O=C(O)c1cc(=O)n(-c2cccc(Cl)c2)[nH]1 100690949 GQWRDPHGPXHTMT-UHFFFAOYSA-N 238.630 1.517 0 40 BDAB O=C(O)c1ccc(N2CCC[C@H](O)C2)cc1 50913249 MAAUZBDYRGJMKC-NSHDSACASA-N 221.256 1.346 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CC[C@@H](C1)N2 100077115 WFPATFQNPHQQIG-UWVGGRQHSA-N 226.320 1.748 0 40 BDAB Cc1ccc(CNC[C@@H]2CN(C)CCO2)cc1C 105472538 ZEIYOFKOWAGBTA-OAHLLOKOSA-N 248.370 1.724 0 40 BDAB COCCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105754828 JPPHMMSYANDSSF-DCAQKATOSA-N 211.305 1.575 0 40 BDAB CCC(C)(C)NC(=O)/C=C/c1cnn(C)c1 47983514 VURKTQUOJLRGDY-VOTSOKGWSA-N 221.304 1.738 0 40 BDAB O=C(c1nccc2ccccc12)N1CCNCC1 43512243 FBODQGAVJFLXRJ-UHFFFAOYSA-N 241.294 1.280 0 40 BDAB CC(=O)Nc1ccn(Cc2ccccc2)n1 28229267 XASMBFUCDPRHTK-UHFFFAOYSA-N 215.256 1.890 0 40 BDAB CCNC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21 26475238 QUIJHCRXBYRZML-AEJSXWLSSA-N 240.303 1.434 0 40 BDAB C[C@H](C(=O)NCc1cccs1)n1cncn1 27580712 GIMGCZXRSRXCKA-MRVPVSSYSA-N 236.300 1.217 0 40 BDAB CC[C@@H](CO)NC[C@@H](O)c1ccccc1 3314504 CWDXTXNOEHVFCU-NWDGAFQWSA-N 209.289 1.081 0 40 BDAB CC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1 2457232 ZKYICYCPDDEYGN-UHFFFAOYSA-N 248.282 1.053 0 40 BDAB NC(=O)c1cc(SCCO)nc2ccccc12 12812353 PAIWHDPOGYWGPY-UHFFFAOYSA-N 248.307 1.418 0 40 BDAB O=C(NC1CCCCCC1)c1ccc[nH]c1=O 13002610 XECRGYMVABZPAK-UHFFFAOYSA-N 234.299 1.828 0 40 BDAB CCOC(=O)c1nnc(-c2ccccc2)nc1O 13144537 IVZRAUQVYNSJNL-UHFFFAOYSA-N 245.238 1.421 0 40 BDAB C[C@@H]1CCCN(C(C)(C)CNS(C)(=O)=O)C1 48908333 SBGKKHDOZPQZOD-SNVBAGLBSA-N 248.392 1.046 0 40 BDAB COC(=O)[C@H]1Oc2ccccc2N[C@@H]1C 3888932 LWYNSPQICDDDMM-XCBNKYQSSA-N 207.229 1.421 0 40 BDAB C[C@H](N)[C@H]1CCCCN1C(=O)c1ccncc1 63193434 UOUPBGCZAGQZKH-CMPLNLGQSA-N 233.315 1.424 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)C1CCNCC1 4218213 ATKYEVIEEMHGSW-UHFFFAOYSA-N 248.282 1.353 0 40 BDAB in-vitro C[C@@H]1C[C@H]1C(=O)N1CCN(c2ccccn2)CC1 13744910 YDNYCGWHOZEYEE-VXGBXAGGSA-N 245.326 1.386 0 40 BDAB CC(=O)Nc1ccc2c(c1)nc1n2CCN(C)C1 13732686 PCKUKIXCWQTTSO-UHFFFAOYSA-N 244.298 1.440 0 40 BDAB Nc1nc(-c2ccc(F)c(Cl)c2)n[nH]1 61714977 ZUYWLUBAIRURLK-UHFFFAOYSA-N 212.615 1.846 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H]2CCCO2)C1 13952541 RQJBEMUSHWFMQC-AXFHLTTASA-N 211.305 1.670 0 40 BDAB N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]12 14007977 AZKBNPLDOBTBBR-MCIONIFRSA-N 216.328 1.856 0 40 BDAB Cc1c(CN)nnn1Cc1ccccc1 62283332 LLRUXWGZZRCNEH-UHFFFAOYSA-N 202.261 1.094 0 40 BDAB CCc1nnc(NC(=O)c2ccoc2)s1 18185332 MRRBWHKHDCBGDB-UHFFFAOYSA-N 223.257 1.946 0 40 BDAB O=C(NC1CC1)c1noc2c1CCCC2 20160658 RWJAPXMBYDKATM-UHFFFAOYSA-N 206.245 1.446 0 40 BDAB CC[C@H](C)N(C)CCNC(=O)C1CCC1 66137592 DDUZSMXYVOKMCG-JTQLQIEISA-N 212.337 1.633 0 40 BDAB COCCC(=O)NCCSC(C)(C)C 66735339 FPBWTUVWCCZWMK-UHFFFAOYSA-N 219.350 1.671 0 40 BDAB COCCN(C)C(=O)NCCSC(C)(C)C 67468612 NEZWRMUYVLLIDQ-UHFFFAOYSA-N 248.392 1.806 0 40 BDAB NC(=O)C[C@@H]1CCCCN1Cc1ccsc1 92589302 PSJCKPRJSOJJKJ-NSHDSACASA-N 238.356 1.978 0 40 BDAB O=C(c1c[nH]c2ccccc12)N1CCCNCC1 19488844 CRLSAXBWJZZBHF-UHFFFAOYSA-N 243.310 1.603 0 40 BDAB in-vitro CCNC(=O)CCNCc1ccccc1Cl 19737023 WKAHVSVIAWNZJV-UHFFFAOYSA-N 240.734 1.956 0 40 BDAB Fc1cnc(N2CCC(n3ccnn3)CC2)nc1 97051336 ZEQAOOPFUNTVRU-UHFFFAOYSA-N 248.265 1.049 0 40 BDAB Cc1ccc(Cn2cnnc2[S@](C)=O)cc1 71804133 AOYMHSZQUXYPAY-MRXNPFEDSA-N 235.312 1.372 0 40 BDAB O=C1CCCc2c1cnn2-c1ncccn1 72415644 HCJDQUYMZRBYEU-UHFFFAOYSA-N 214.228 1.181 0 40 BDAB in-vitro Cc1ncccc1CN1CCCC[C@]1(C)C(N)=O 97375527 FUAXPOPUJCTYQX-CQSZACIVSA-N 247.342 1.620 0 40 BDAB C[C@@]1(CO)COCCN1Cc1ccccc1 95347850 WBPZLUWUMMIRCP-CYBMUJFWSA-N 221.300 1.270 0 40 BDAB in-vitro N[C@@H](Cc1ccccc1)[C@H](O)C(F)F 95347347 PTEMBSJXQINEPT-IUCAKERBSA-N 201.216 1.182 0 40 BDAB in-vitro CN(C[C@@H]1CCOC1)[C@@H]1Cc2ccccc2[C@@H]1O 95451583 DVFSJXIKNLOIDF-GLQYFDAESA-N 247.338 1.613 0 40 BDAB O=C(CCOCc1ccccc1)N1CC[C@@H](O)C1 78972402 IGJGGRSYXDLPEX-CYBMUJFWSA-N 249.310 1.187 0 40 BDAB N[C@H]1CCC[C@@H]1C(=O)N(CC1CC1)CC1CC1 85375932 OMROCZVTPZWVMR-STQMWFEESA-N 236.359 1.762 0 40 BDAB COCC(=O)Nc1cccc(-c2ncco2)c1 95973823 DBZUOXAFMPWUNC-UHFFFAOYSA-N 232.239 1.927 0 40 BDAB Cc1c(CNCC2CCOCC2)cnn1C 86552098 RJWREPKISBCOEN-UHFFFAOYSA-N 223.320 1.245 0 40 BDAB Nn1c(CNc2ccccc2)n[nH]c1=S 26441706 QZPLEZCDWOEEEI-UHFFFAOYSA-N 221.289 1.267 0 40 BDAB COc1ccc(S(=O)(=O)n2ccnc2)cc1 27587850 UFRFNLZJXGYBOI-UHFFFAOYSA-N 238.268 1.129 0 40 BDAB O=C([C@@H]1CCCNC1)N1CCC(F)(F)CC1 259307020 CTTCZYHBRDOVGV-SECBINFHSA-N 232.274 1.244 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1cccc(F)c1 217668289 RECSJVDZPUFSAZ-NEPJUHHUSA-N 237.274 1.644 0 40 BDAB CN[C@](C)(C(=O)O)c1cc(C)ccc1C 37180520 XSUUFVHAPYKADN-LBPRGKRZSA-N 207.273 1.823 0 40 BDAB COC(=O)N1C[C@H](C)C(=O)Nc2ccccc21 31903329 PDIOHXKGPAPNHU-QMMMGPOBSA-N 234.255 1.848 0 40 BDAB Cc1c(Br)cc(C=O)n1CC(=O)O 78405522 FJZADBFKQMHZRK-UHFFFAOYSA-N 246.060 1.456 0 40 BDAB Cc1cc(C=O)cnc1N1CCOCC1 72222500 MUVHDJBPQQAHKL-UHFFFAOYSA-N 206.245 1.039 0 40 BDAB COc1cccc(C2=NO[C@](C)(C(=O)O)C2)c1 71981033 WKSLRCLPVROTNZ-LBPRGKRZSA-N 235.239 1.663 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](NC(N)=O)C1 39325941 QEPWCXCCZBAVLY-QMMMGPOBSA-N 243.307 1.054 0 40 BDAB O=C(OC1=CC=CNN=C1)c1cccc(O)c1 34134089 PSGTWUDRWMONNH-UHFFFAOYSA-N 230.223 1.536 0 40 BDAB NCCn1nc(-c2ccc(F)cc2)ccc1=O 33420610 ZOGFQIAPIPKSIH-UHFFFAOYSA-N 233.246 1.008 0 40 BDAB CC1(C)OC[C@H](COC(=O)c2ccccc2)O1 32131837 YOMCVAULZUXXDS-NSHDSACASA-N 236.267 1.995 0 40 BDAB O=C(O)CN(Cc1cncs1)C1CC1 79422243 VUUXUEMDSPYNFV-UHFFFAOYSA-N 212.274 1.192 0 40 BDAB C=Cc1ccc(N2CCN(C)CC2)nc1 72225537 QGOJWFGOFIBNSA-UHFFFAOYSA-N 203.289 1.476 0 40 BDAB NC[C@H](c1ccncc1)N1CCCCC1 32021187 UVTPSVJPZZHEDH-GFCCVEGCSA-N 205.305 1.567 0 40 BDAB O=S(=O)(C1CC1)N1CCc2ccccc2C1 38489931 MLWVTTDNOAYFLZ-UHFFFAOYSA-N 237.324 1.537 0 40 BDAB CC(=O)N1CC[C@H](c2nc(C)cc(C)n2)C1 72381543 RCJMVAJKXRSNRC-NSHDSACASA-N 219.288 1.429 0 40 BDAB O=C(Nc1ccc(F)cc1)c1cccc[n+]1[O-] 46085432 POVTZXIGVLFNQG-UHFFFAOYSA-N 232.214 1.711 0 40 BDAB COc1ccc(-c2c[nH]c(CNC(C)=O)n2)cc1 85557925 QUPVKPLETKEFIW-UHFFFAOYSA-N 245.282 1.721 0 40 BDAB Cc1[nH]c(=O)c2ncccc2c1Br 40169793 WWWJXFZPXUSASF-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB CNc1ccc(N2CCOCC2)c(C)c1 220201249 QAYBLPRKRQOGKI-UHFFFAOYSA-N 206.289 1.873 0 40 BDAB COC[C@H](NCc1ccn[nH]1)c1ccc(C)o1 80237382 QQHAGTNALYMHKO-NSHDSACASA-N 235.287 1.788 0 40 BDAB CN1CCC2(CC1)CC(=O)c1ccc(O)cc1O2 225819109 URYHXYNRMIMNCR-UHFFFAOYSA-N 247.294 1.822 0 40 BDAB CCOC(=O)c1cnn([C@H](CC)C(=O)O)c1 133352138 OGDHODYRCRTRPX-MRVPVSSYSA-N 226.232 1.096 0 40 BDAB COC(=O)[C@@H](C)N1CCC(C(F)(F)F)CC1 83889910 VDDMRJNFRLZOGN-SSDOTTSWSA-N 239.237 1.822 0 40 BDAB CNC(=O)c1cc(N)ccc1NCc1ccco1 225460340 WJPOQXULCYSRHG-UHFFFAOYSA-N 245.282 1.834 0 40 BDAB CO[C@@H](C)CCOC(=O)c1cccc(C)n1 96442906 MRVYGLGDCCPPKZ-JTQLQIEISA-N 223.272 1.972 0 40 BDAB C[C@H](C(N)=O)N(C)CCOc1cccc(F)c1 48580329 BZVXMQHTSIUPFW-SECBINFHSA-N 240.278 1.010 0 40 BDAB COC1(CNC(=O)Nc2ncco2)CCC1 97103731 YVYRNOPJJXFONO-UHFFFAOYSA-N 225.248 1.365 0 40 BDAB O=C(O)c1cc(CCO)cc(C(F)(F)F)c1 96171675 PUQLKJDBLOZDFG-UHFFFAOYSA-N 234.173 1.938 0 40 BDAB CC(C)OCCS(=O)(=O)N[C@@H]1C=CCCC1 96466274 JKDJBMYJFBIKHC-LLVKDONJSA-N 247.360 1.440 0 40 BDAB c1c(C2CC2)nnn1Cc1nc(C2CC2)no1 96471670 NUZYRMTUKPPDFI-UHFFFAOYSA-N 231.259 1.464 0 40 BDAB OCC[C@@H]1CNCc2c(Cl)cccc21 95884230 NDSTTYGLXFFSBY-MRVPVSSYSA-N 211.692 1.909 0 40 BDAB N[C@@H](Cc1c(Cl)ccc(F)c1F)C(=O)O 91252331 IFZQIOJLTTYTIK-ZETCQYMHSA-N 235.617 1.573 0 40 BDAB CN1Cc2ccnn2[C@H](COc2ccccn2)C1 248163633 YWBBLSRCDPLXII-LBPRGKRZSA-N 244.298 1.344 0 40 BDAB Cn1nccc1-c1cncc([C@@H]2CCCN2)n1 257210649 BVPDEWLEGUISSK-VIFPVBQESA-N 229.287 1.302 0 40 BDAB CCN(CC)CCNCc1c(C)cnn1CC 256050738 GHRFZHMCRIQFGO-UHFFFAOYSA-N 238.379 1.643 0 40 BDAB C[C@@H](N)Cc1nc(CCc2ccccc2)no1 42406833 UHQVCFRSOHOBFZ-SNVBAGLBSA-N 231.299 1.745 0 40 BDAB CC(=O)NCCn1ccc(-c2ccccn2)n1 96098840 SRCXKOMBMPPMHZ-UHFFFAOYSA-N 230.271 1.081 0 40 BDAB Cc1ccc(Br)c(CC(=O)O)n1 95883472 PZUIWUJBHUKEOW-UHFFFAOYSA-N 230.061 1.780 0 40 BDAB in-vitro COc1ccc(CNCc2c[nH]nc2C)cn1 36901661 PMXUVMMXLUFQBD-UHFFFAOYSA-N 232.287 1.412 0 40 BDAB O=C(Nc1ccccc1)N1CC[C@@H]2CNC[C@@H]2C1 96054126 GIRZTQJECRNKND-VXGBXAGGSA-N 245.326 1.760 0 40 BDAB Cc1ccc(-n2nc(C(=O)O)cc2O)c(C)c1 106638473 PFYYCXOYKILAFN-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB COc1ccc(NC(=O)C[C@H](C)C(=O)O)cc1 5641402 VEMXRAGRHBXMAM-QMMMGPOBSA-N 237.255 1.745 0 40 BDAB NC(=S)NC(=S)Nc1ccccc1 5848586 GMUKQAHDARHRTC-UHFFFAOYSA-N 211.315 1.217 0 40 BDAB O=S(=O)(C[C@@H]1CCCN1)c1ccc(F)cc1 11897068 HKISNMGYUGHWOS-JTQLQIEISA-N 243.303 1.351 0 40 BDAB O=C(O)CN1CCC[C@@H]1c1cccs1 12397325 PHTQQQZMFNOWKG-MRVPVSSYSA-N 211.286 1.970 0 40 BDAB O=C(N[C@@H]1CCc2ccccc21)c1cnccn1 12889967 FQYYOPPCJANVHM-GFCCVEGCSA-N 239.278 1.894 0 40 BDAB CS[C@H]1CCN(C(=O)c2c(C)noc2C)C1 206690157 FRVUVFIMCIBEPZ-VIFPVBQESA-N 240.328 1.869 0 40 BDAB CCCn1nccc1CNCCCN(C)C 164827077 NGDKKHWFYJNAGA-UHFFFAOYSA-N 224.352 1.334 0 40 BDAB C[C@@H]1CN(c2cc(N(C)C)ncn2)C[C@@H](C)O1 390830251 JSFMWPABLOKHIM-NXEZZACHSA-N 236.319 1.156 0 40 BDAB NCc1cc(-c2ccc(F)c(F)c2)[nH]n1 50478905 MAXUZHNAMBEVAN-UHFFFAOYSA-N 209.199 1.814 0 40 BDAB Nc1nccc(-c2cnc3ccccc3n2)n1 16545611 YRAUVOGFZXVXKW-UHFFFAOYSA-N 223.239 1.669 0 40 BDAB CC[C@@H](C)C(=O)NCCNc1ncccn1 40088483 VXCRTXNVLGFQQZ-SECBINFHSA-N 222.292 1.051 0 40 BDAB CC(C)CNS(=O)(=O)c1cc(F)cc(F)c1 10491482 OIGAWJPDLBTEQX-UHFFFAOYSA-N 249.282 1.899 0 40 BDAB CO[C@@H](C)C(=O)NC[C@H](C)c1ccccc1 40556085 BRRBBBOFJGAJQM-QWRGUYRKSA-N 221.300 1.941 0 40 BDAB CC[C@H](C)C(=O)NCCc1ccccn1 40488716 DWWICJSLHTVEEG-JTQLQIEISA-N 206.289 1.786 0 40 BDAB CC(C)C(=O)N[C@@H]1CCCc2c1cnn2C 40512304 VEXFMWPPJSBCAO-SNVBAGLBSA-N 221.304 1.570 0 40 BDAB CO[C@H](C(=O)Nc1nncs1)c1ccccc1 40548429 YZNFLDFPAYOTAZ-VIFPVBQESA-N 249.295 1.864 0 40 BDAB C[C@H]1COCCN1Cc1nc(C(C)(C)C)no1 40511828 CCRXSTBWZRFIJP-VIFPVBQESA-N 239.319 1.588 0 40 BDAB Cc1csc(NCc2ccncc2)[n+]1C 162669 MQJIOIRHGOPRPJ-UHFFFAOYSA-O 220.321 1.888 0 40 BDAB CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 45869873 XXZMNQDFXCNIRT-WDEREUQCSA-N 240.347 1.406 0 40 BDAB Brc1c[nH]nc1-c1cnccn1 70025195 XGUMLSJNLSPXLZ-UHFFFAOYSA-N 225.049 1.629 0 40 BDAB in-vitro CN(Cc1ccc(F)cc1)C(=O)C(C)(C)N 40920819 BTVJTVSNRMCLSK-UHFFFAOYSA-N 224.279 1.521 0 40 BDAB COC(=O)CCc1ccc([C@@H](O)CN2CC2)cc1 1672701 JSEDIEWYBCSDTI-ZDUSSCGKSA-N 249.310 1.141 0 40 BDAB CC(C)(O)[C@@H]1CC[C@]2(C)C[C@H]1CC(=O)O2 4110990 UCNVHUDEDNIHNJ-KBVBSXBZSA-N 212.289 1.879 0 40 BDAB CCC[C@H](C)[C@H](CC)C(=O)NC(N)=O 4769121 FWEPHJUCNJOIDA-YUMQZZPRSA-N 200.282 1.644 0 40 BDAB CON(C)C(=O)c1cc2c(C)nn(C)c2nc1C 32809285 SKODBJCGJFZMMK-UHFFFAOYSA-N 248.286 1.219 0 40 BDAB CCS(=O)(=O)NCCOc1ccc(C)cc1 46704826 ZVDFMDYXOSVNRX-UHFFFAOYSA-N 243.328 1.313 0 40 BDAB CC(C)(C)OC(=O)C1CCN(C(=O)O)CC1 101233487 SGJUVSMZKNTFDH-UHFFFAOYSA-N 229.276 1.718 0 40 BDAB Cc1cccc(C)c1NC(=O)C1=NCCN1 3178280 YKEYJGXEPMWSMY-UHFFFAOYSA-N 217.272 1.244 0 40 BDAB COc1ccc(NC(=O)CCC(=O)O)cc1F 35720897 ODWWBFOKCGVSIJ-UHFFFAOYSA-N 241.218 1.638 0 40 BDAB CCN(CC(=O)O[C@@H]1CCC[C@@H]1OC)C1CC1 96013425 ABERNIQUALUOPF-NWDGAFQWSA-N 241.331 1.581 0 40 BDAB CCCC[C@H](CC[C@H](C)O)C(=O)NCCO 2287422 SYMHNBYKGBAQQU-WDEREUQCSA-N 231.336 1.062 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)Sc1ccccc1 10646769 WMJKOBZBJIMQLP-MRVPVSSYSA-N 238.312 1.623 0 40 BDAB O=c1[nH]cc(-c2nc3ccccc3s2)c(=O)[nH]1 3394274 PRNNWWCWXKDWEX-UHFFFAOYSA-N 245.263 1.340 0 40 BDAB CN(Cc1cccs1)C(=O)c1cnccn1 45674864 VQJYSBYXCYNLOP-UHFFFAOYSA-N 233.296 1.810 0 40 BDAB CC(C)S(=O)(=O)Nc1ccccc1F 82164107 REWVMDGXUQWIAY-UHFFFAOYSA-N 217.265 1.976 0 40 BDAB in-vitro C[C@H](N)c1ccc(N2CCOC2=O)cc1 38343284 NOQQJKCCOAPYQL-QMMMGPOBSA-N 206.245 1.663 0 40 BDAB in-vitro CSCC(=O)NCc1ccc(C(=O)O)cc1 13166347 RTSUQBNARNNVQE-UHFFFAOYSA-N 239.296 1.364 0 40 BDAB N[C@@H]1CCN(c2c(F)cccc2F)C1=O 49648004 QSOYENTVGXAPRH-MRVPVSSYSA-N 212.199 1.029 0 40 BDAB in-vitro C[C@@H](c1ccc(F)cc1)N1CC[C@H](N)C1=O 49649258 DABKZTKKXDLJCG-KWQFWETISA-N 222.263 1.446 0 40 BDAB in-vitro CCc1ccc(Cc2nnc(S)n2N)cc1 8732355 UEGBYYMVAJBCPQ-UHFFFAOYSA-N 234.328 1.434 0 40 BDAB Cc1cccc(C)c1NC(=O)C(=O)NC(C)C 4616524 ADVZLRUFDPXSEB-UHFFFAOYSA-N 234.299 1.767 0 40 BDAB Cc1cccc2c(O)cc(C(=O)O)nc12 5504128 ADSHTOPIOBVQEW-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB CC(C)(C)NCC(=O)NC(=O)NC1CCCC1 16473287 RFFPUTHQCVTUQV-UHFFFAOYSA-N 241.335 1.143 0 40 BDAB CO[C@H]1CCCN(C(=O)NCC(F)F)C1 94037538 XYFPACDNGHMYMR-ZETCQYMHSA-N 222.235 1.072 0 40 BDAB CCOC[C@H](C)Nc1ccc(C(N)=O)cc1 97084211 UQCYJKGEYPQZCW-VIFPVBQESA-N 222.288 1.622 0 40 BDAB CC(C)Cn1cc(C(=O)C(F)F)cn1 72209520 SJSTZEWGUCLUTP-UHFFFAOYSA-N 202.204 1.987 0 40 BDAB C[C@H](O)CNC(=O)CCc1ccc(Cl)s1 97403761 WCVODMBMYJVZMY-ZETCQYMHSA-N 247.747 1.831 0 40 BDAB CCOC(=O)/C=C/c1cnc(OCC)nc1 95079956 OASPVXGTHCNFIB-AATRIKPKSA-N 222.244 1.452 0 40 BDAB in-vitro COc1ccc(Cc2nc(O)cc(O)n2)cc1 22113372 FWJJHSQWJQNUTE-UHFFFAOYSA-N 232.239 1.487 0 40 BDAB CO[C@@H](C)C(=O)Nc1nc2c(s1)COCC2 75439236 ACZXHERQHBIAPA-LURJTMIESA-N 242.300 1.189 0 40 BDAB OC1CCN(c2nc(Cl)nc(Cl)n2)CC1 61053262 IGMFRHZLZMMXMA-UHFFFAOYSA-N 249.101 1.140 0 40 BDAB Fc1ccc(OC[C@H]2CCNC2)c(F)c1 38580868 MWLZGIOWYUHGOR-QMMMGPOBSA-N 213.227 1.953 0 40 BDAB COC(=O)c1c(C=O)ccc(OC)c1OC 3843095 CDZABZXRYYKRGF-UHFFFAOYSA-N 224.212 1.303 0 40 BDAB biogenic Cn1nc(Cl)c(C(=O)O)c1C(F)(F)F 38674454 WDDUFLQJTJKWOG-UHFFFAOYSA-N 228.557 1.791 0 40 BDAB CCN(CC)C1([C@@H](CN)CO)CCCCC1 72210378 HUMKOKZQWODAKV-LBPRGKRZSA-N 228.380 1.598 0 40 BDAB C[C@H]([C@H](N)c1ccc(F)cc1)S(C)(=O)=O 75418419 ALCYFFYWNBELAH-XCBNKYQSSA-N 231.292 1.259 0 40 BDAB C[C@H](N)CCN1CCc2ccccc2C1 37401864 BNCZXIZSYAGCLA-NSHDSACASA-N 204.317 1.782 0 40 BDAB CC(C)n1cc(Cl)c(CC(=O)O)n1 72209703 UQORAERZANNBRE-UHFFFAOYSA-N 202.641 1.745 0 40 BDAB CN1CCCC[C@@H]1c1cc(CCO)[nH]n1 72381203 XXOGHBRGSCXZLC-LLVKDONJSA-N 209.293 1.101 0 40 BDAB COC[C@@H]1CN(C(=O)C2CC=CC2)C[C@H](C)O1 188498204 SMHZCIWLOHZMDQ-JQWIXIFHSA-N 239.315 1.215 0 40 BDAB Cc1nc([C@@H]2CCCN2)nc2c1CCC(=O)N2C 72352948 ZRPPUBSXLZJVKP-JTQLQIEISA-N 246.314 1.119 0 40 BDAB Clc1cc(OCCC2CCNCC2)ncn1 42774087 UEFPFUCAKCKZIX-UHFFFAOYSA-N 241.722 1.899 0 40 BDAB O[C@@H]1CCCN(c2nccnc2Cl)C1 43537726 OGTKWYQKRROHGN-SSDOTTSWSA-N 213.668 1.091 0 40 BDAB Cc1cccc2c(N3CCNCC3)ccnc12 40175307 ZQFCDVLJLMRUEH-UHFFFAOYSA-N 227.311 1.953 0 40 BDAB COc1cccc(NC(=O)N/C=C/C(=O)O)c1 222697369 IEZWLCDOLWPVCA-AATRIKPKSA-N 236.227 1.415 0 40 BDAB C[C@H]1CN(C(=O)c2cc(N)cc(N)c2)C[C@H](C)O1 40292416 UECVZRYWRJHISU-IUCAKERBSA-N 249.314 1.100 0 40 BDAB C[C@H]1COC[C@@H](C)N1C(=O)Cc1cccs1 40634587 JQWJRFUMWGVOSF-AOOOYVTPSA-N 239.340 1.926 0 40 BDAB COC(=O)N(C)CC(=O)N1CCCCCC1 40540656 SJBREZDOJQXMGV-UHFFFAOYSA-N 228.292 1.087 0 40 BDAB CN(C)C[C@@H]1CN(CCCCCF)CCO1 225466221 SUCAPKHJVSLZGO-GFCCVEGCSA-N 232.343 1.389 0 40 BDAB CCc1ccc([C@@H](COC)NS(C)(=O)=O)o1 96428297 XGMXSCYVWSXUCL-SECBINFHSA-N 247.316 1.079 0 40 BDAB CCc1cc(C(F)(F)F)nn1CC(=O)OC 238853396 JPXCMBLAMDGQNR-UHFFFAOYSA-N 236.193 1.637 0 40 BDAB C[C@H](Nc1nccnc1Cl)C(=O)O 96529996 HHQVAHFFECYHCD-BYPYZUCNSA-N 201.613 1.015 0 40 BDAB O=C(O)c1ccnn(Cc2ccccc2F)c1=O 95097654 TYLYMXHRYXMIRM-UHFFFAOYSA-N 248.213 1.129 0 40 BDAB CCC(=O)OCCSCCOC(=O)CC 1695436 PSJOZGLQCCCTQF-UHFFFAOYSA-N 234.317 1.626 0 40 BDAB OC1CC(CNc2ncnc3ccccc23)C1 91538675 OJKWXIPFWUYLBE-UHFFFAOYSA-N 229.283 1.813 0 40 BDAB CNC(=O)[C@H]1C[C@]12CCc1ccccc12 98014306 HNOLSXDVHIWPAL-YPMHNXCESA-N 201.269 1.637 0 40 BDAB O=C(O)c1ccc(OC(F)F)c(O)c1 95933655 BWKXOOXYCKHVMK-UHFFFAOYSA-N 204.128 1.692 0 40 BDAB CC(=O)N[C@H]1CC[C@H](N(CCO)C(C)C)CC1 248018546 TXUMEMUVUAAHNB-JOCQHMNTSA-N 242.363 1.136 0 40 BDAB Cc1cn[nH]c1[C@@H]1COCCN1Cc1c[nH]cn1 257298379 RLKBEXXUVVIRHG-NSHDSACASA-N 247.302 1.015 0 40 BDAB COC(=O)c1c[nH]c(C2CCOCC2)n1 52177649 STLRLEPDICMOTE-UHFFFAOYSA-N 210.233 1.090 0 40 BDAB COc1cccc(C[C@H]2CN(C(C)=O)CCO2)c1 257322240 WFEAKLKAXJQKMY-AWEZNQCLSA-N 249.310 1.485 0 40 BDAB CC[C@H](C)CC[C@H](O)[C@H]1C[C@@H](CO)OC1=O 253393549 KWEIJKWXQKCOKC-MMWGEVLESA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro CO[C@@H]1CSC2(C1)CN(C(=O)CCF)C2 575403434 KOJWLPBAUAZHDZ-QMMMGPOBSA-N 233.308 1.079 0 40 BDAB O=Cc1cn(-c2cccnc2Cl)nn1 575415107 RGVQTCBRTKJPFR-UHFFFAOYSA-N 208.608 1.128 0 40 BDAB Nc1nc2ccc(Cl)cc2n1CCO 675081828 OIINJWICTGPXPA-UHFFFAOYSA-N 211.652 1.264 0 40 BDAB COCC(=O)N1CCOc2ccccc2C1 64541987 IIASYYWSRXALLN-UHFFFAOYSA-N 221.256 1.054 0 40 BDAB OCc1cccc(OCc2ccon2)c1 89780721 ZYSNDDIGKGZJIC-UHFFFAOYSA-N 205.213 1.746 0 40 BDAB CC[C@](CCC(C)C)(SCC(N)=O)C(=O)O 1752265 YHVLAOLMXXJLBM-LLVKDONJSA-N 247.360 1.875 0 40 BDAB CC(C)N1CC[C@@H](NCc2cccc(O)c2)C1 71857576 SBIPQKQIASWNDV-CYBMUJFWSA-N 234.343 1.965 0 40 BDAB c1ccc(CN2CCNC[C@]23CCOC3)cc1 306575464 JEIMPQODHFANLF-AWEZNQCLSA-N 232.327 1.251 0 40 BDAB O=C(C1CC(F)(F)C1)N1CCC[C@@H](O)C1 343128385 YVGIIJXTXMCUTJ-MRVPVSSYSA-N 219.231 1.015 0 40 BDAB Cc1cc(OC2CN(C(=O)CC3CC3)C2)ccn1 1889108430 GMZWRXUXVSZUDP-UHFFFAOYSA-N 246.310 1.780 0 40 BDAB CC(=O)CC(=O)NC[C@H]1C[C@H]2CC[C@@H]1C2 5382993 UBZVWTKLJJOTIE-HBNTYKKESA-N 209.289 1.518 0 40 BDAB C[C@H](N)[C@@H]1Oc2ccccc2OC1(C)C 5721739 IQXOOOASMXLSJR-KWQFWETISA-N 207.273 1.952 0 40 BDAB Cn1c(S)nnc1Cc1ccc2c(c1)OCO2 13534305 PPUBOWDGSACHMW-UHFFFAOYSA-N 249.295 1.423 0 40 BDAB CCc1ccc([C@@H](C(=O)O)N(C)C)cc1 16872930 GZEPQFPCFILENK-NSHDSACASA-N 207.273 1.936 0 40 BDAB COc1cccc(C(=O)N2CCCNCC2)c1 19679949 MAHXDCGMPNUTIR-UHFFFAOYSA-N 234.299 1.131 0 40 BDAB O=C(NCCn1ccn2nccc12)C1CCCC1 206741025 GPISGMPBFGXJQY-UHFFFAOYSA-N 246.314 1.442 0 40 BDAB c1coc(C2=NN=C(NC3CC3)SC2)c1 14201191 QTPYCVORLOLYET-UHFFFAOYSA-N 221.285 1.839 0 40 BDAB CN1CCC[C@H]1COc1ncccc1F 585654306 QNQAKPWLDFEXJD-VIFPVBQESA-N 210.252 1.694 0 40 BDAB CNC(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2C)cc1 30463421 ZIROSSVMJZRSJC-SKDRFNHKSA-N 246.310 1.318 0 40 BDAB CC(C)N1CCc2nc(=S)[nH]c(O)c2C1 20131735 AXHMZPFIRXUQEJ-UHFFFAOYSA-N 225.317 1.611 0 40 BDAB Cc1csc(CCNC(=O)c2ccncc2)n1 31849120 DHKSRZIVCIVQCR-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB Cc1cc(Cl)nc(Cl)c1S(N)(=O)=O 1067702 QBRZQUKXOFILAB-UHFFFAOYSA-N 241.099 1.344 0 40 BDAB CCc1ccc(CCOC(=O)NC)nc1 1665062 QUJLWRZKPXMKND-UHFFFAOYSA-N 208.261 1.543 0 40 BDAB F[C@H](C(F)(F)F)C(F)(F)[C@H]1COCCO1 2540345 NNTBXTUVWBLBKN-UHNVWZDZSA-N 238.127 1.938 0 40 BDAB CC(C)CCNC(=O)C(=O)Nc1ccccc1 3072897 WGUAXYIROGEPDF-UHFFFAOYSA-N 234.299 1.787 0 40 BDAB C[C@H](NC(=O)[C@@H]1COCCO1)c1cccs1 32699407 RQMCSVRFZDLOEJ-IUCAKERBSA-N 241.312 1.341 0 40 BDAB O=C1NC(=O)[C@]2(CCCc3sccc32)N1 2635392 CWFRYKWJIHQOFY-SNVBAGLBSA-N 222.269 1.119 0 40 BDAB in-vitro C[C@H](O)CNCc1ccc(Br)cc1 4480524 IHROTJHEXIOMFJ-QMMMGPOBSA-N 244.132 1.920 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1C[C@@H]2N 100020319 HGLKMYOTFGKEDG-YIZRAAEISA-N 212.293 1.343 0 40 BDAB COc1c(N)cc(C(C)C)cc1C(N)=O 57339213 GUOAQCCTMIGYOP-UHFFFAOYSA-N 208.261 1.500 0 40 BDAB CCCCCCn1nnc(C(=O)OC)c1O 104233112 UGJIYPAKRMSGEO-UHFFFAOYSA-N 227.264 1.351 0 40 BDAB CC(C)n1c(NN)nc2ccsc2c1=O 70451395 LZJRBOYUKQLZMW-UHFFFAOYSA-N 224.289 1.325 0 40 BDAB O=C1c2cc(Cl)ccc2O[C@@]2(C(=O)O)C[C@H]12 103702433 LHXHNRKGTMLANW-HQJQHLMTSA-N 238.626 1.758 0 40 BDAB CNC(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C 100770536 NSPDFRLISGBBCU-VXGBXAGGSA-N 209.289 1.518 0 40 BDAB CNC(=S)Nc1cccc(C(=O)O)c1C 9265477 CKTMKOYPYVNJQI-UHFFFAOYSA-N 224.285 1.609 0 40 BDAB CC[C@H](C)CC(C(=O)OC)C(=O)OC 12359249 NYHSCTJAXMPYJG-ZETCQYMHSA-N 202.250 1.385 0 40 BDAB Cn1nccc1CNCCc1ccc(F)cc1 12395583 MSASSSPDAABJRP-UHFFFAOYSA-N 233.290 1.892 0 40 BDAB Clc1ccc(CNCCn2cccn2)o1 42351679 MENUPUMJEBPDJA-UHFFFAOYSA-N 225.679 1.919 0 40 BDAB O=C1c2cnoc2C[C@H]2c3ccccc3CCN12 1391611 USAJHCJPMXSPIU-LBPRGKRZSA-N 240.262 1.970 0 40 BDAB Cc1cc(NC(=O)NC[C@H]2CCCO2)n(C)n1 43435587 QPDMZKICBAONPE-SECBINFHSA-N 238.291 1.029 0 40 BDAB C[C@H](Nc1ccc(C(=O)O)cc1)C(=O)O 52969665 RZAPRBYXMPEHOJ-LURJTMIESA-N 209.201 1.270 0 40 BDAB O=C1Cc2c(Br)cc(Cl)nc2N1 44713354 MGQSWHFVWSBWLY-UHFFFAOYSA-N 247.479 1.992 0 40 BDAB Cc1ccccc1-c1noc(CCC(N)=O)n1 2220004 HRIPFILCJUMZFU-UHFFFAOYSA-N 231.255 1.463 0 40 BDAB COC(=O)/C=C(/C)N[C@@H](C(=O)O)c1ccccc1 22007565 FMONNRDZPPUEOZ-JLVNDZCYSA-N 249.266 1.479 0 40 BDAB COc1cc(C(=O)NC[C@H]2CCCO2)ccc1C 12861240 VYBQTRPDTRBYLK-GFCCVEGCSA-N 249.310 1.912 0 40 BDAB O=C1NCCC[C@@H]1Nc1cnc2ccccc2n1 49491262 ASUBQGYEMVKARY-NSHDSACASA-N 242.282 1.320 0 40 BDAB O=C(Nc1ccnn1C[C@H]1CCOC1)C1CCC1 65612927 WUMMINUYOHRWQU-SNVBAGLBSA-N 249.314 1.658 0 40 BDAB CC(C)(C)OC(=O)N1CCn2ncc(N)c2C1 91304656 UYMMFONHYVULEB-UHFFFAOYSA-N 238.291 1.216 0 40 BDAB CCNC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 6779255 ZYLVSPVEUDBEAM-LBPRGKRZSA-N 248.326 1.577 0 40 BDAB Cc1ccc(NCC(=O)NC(N)=O)c(Cl)c1 15291072 VCQVEWBTCPRSND-UHFFFAOYSA-N 241.678 1.255 0 40 BDAB Cc1ccc2nc(C)/c(=N\O)c(C)nc2c1 18036714 HCQRRFVGZNFEKC-NTCAYCPXSA-N 215.256 1.845 0 40 BDAB Cc1cc(CN[C@@H](C)[C@H](C)n2cccn2)on1 84124348 LWFFXWTUTRDUGE-QWRGUYRKSA-N 234.303 1.919 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)c1cccnc1 97018175 OYXZOATVMLALHA-LBPRGKRZSA-N 236.271 1.455 0 40 BDAB O=C(O)[C@H](c1ccccc1)n1cccn1 19408442 AMAPMVWSJNXHCG-JTQLQIEISA-N 202.213 1.557 0 40 BDAB in-vitro Cc1nnnn1-c1ccc(C(=O)NC(C)C)cc1 71282686 NBFTZPBELJPQGN-UHFFFAOYSA-N 245.286 1.109 0 40 BDAB O=c1[nH]cnn1C12CC3CC(CC(C3)C1)C2 9142792 HNDPOTGPYPYYKY-UHFFFAOYSA-N 219.288 1.497 0 40 BDAB Cc1cc(C)n(C2CN(C[C@H]3CCCCO3)C2)n1 72268738 KEUGJTLFJFVVGR-CQSZACIVSA-N 249.358 1.926 0 40 BDAB C[C@H]1OCC[C@@H]1NC(=O)c1ccc(O)cc1F 97100826 MNYGERJWWZGLGV-HQJQHLMTSA-N 239.246 1.439 0 40 BDAB Cn1nnc2c1CCN(C(=O)OC(C)(C)C)C2 72313105 PNONBVXBPGWAQF-UHFFFAOYSA-N 238.291 1.108 0 40 BDAB C[C@@H](O)CNC(=O)CCc1ccc(Cl)s1 97403762 WCVODMBMYJVZMY-SSDOTTSWSA-N 247.747 1.831 0 40 BDAB CCCCNC(=O)NCC(C)(C)CCCO 95458690 SVFGTMPARWMYHN-UHFFFAOYSA-N 230.352 1.884 0 40 BDAB C[C@@H](O)CCNC(=O)Nc1ccc(F)cc1 75496566 INPKYUPMTBTUFI-MRVPVSSYSA-N 226.251 1.718 0 40 BDAB COc1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1 37517404 FNGYZRSNAHPDCP-QWRGUYRKSA-N 249.266 1.032 0 40 BDAB Cc1nn(Cc2cccnc2)c(C)c1C(=O)O 36778104 UCGLVZZCSKUSMS-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB CSc1nc(=O)n2ccc(C)cc2n1 3134528 JPQADKCQFZOFCL-UHFFFAOYSA-N 207.258 1.120 0 40 BDAB biogenic O=C(NC1Cc2ccccc2C1)C(F)(F)F 38476142 BJOWSBJODJDOEY-UHFFFAOYSA-N 229.201 1.832 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@@]1(c1cncs1)C2 1535643754 MTHVGOHPFBEPEU-IONOHQLYSA-N 209.270 1.895 0 40 BDAB COCCC1(C(=O)O)CCC(=O)CC1 1535864161 KCWGAMIAQREJCT-UHFFFAOYSA-N 200.234 1.237 0 40 BDAB COC[C@@](C)(O)CNC(=O)c1cc(C)cs1 70643796 FLWDDUCKYIQOCM-NSHDSACASA-N 243.328 1.184 0 40 BDAB CC(C)OCC(=O)N1CCC[C@@H]1c1cc[nH]n1 72350836 DOSYSLNGELONGJ-LLVKDONJSA-N 237.303 1.498 0 40 BDAB CCOc1ccc(CNCC(=O)O)cc1OC 34959433 LMHYEASUZNFFSY-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB COc1ccc(OC)c(-c2noc(O)n2)c1 32918560 WEDDSTOPJKWGRO-UHFFFAOYSA-N 222.200 1.459 0 40 BDAB O=C1CCc2ccc(OCCCCO)cc2N1 77291808 KRICLZOCASGBRD-UHFFFAOYSA-N 235.283 1.723 0 40 BDAB in-vitro COc1cc(OC)c([C@@H]2C[C@H]2N)c(OC)c1 37381190 PSZZKLQZWAAUIU-RKDXNWHRSA-N 223.272 1.527 0 40 BDAB COC(=O)c1nc2cc(N)ccc2s1 75852272 GKVZWAMAXWGPOS-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB CNCc1cnc(Br)cc1C 72222965 FPBOVCCQIXSMKY-UHFFFAOYSA-N 215.094 1.872 0 40 BDAB CS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(Cl)cc1 218422622 IDKGHMDCFUPBRN-LPEHRKFASA-N 245.731 1.178 0 40 BDAB CCc1nc2ccccc2n1C(=O)/C=C\C(=O)O 33341229 YOONCMMMUNEXPG-FPLPWBNLSA-N 244.250 1.880 0 40 BDAB O=C(Nc1cnc2ccnn2c1)C1CCC1 225573857 PEGNQKMXAFCVRM-UHFFFAOYSA-N 216.244 1.468 0 40 BDAB CCOC(=O)[C@@H](N)[C@@H](O)c1ccc(Cl)cc1 85274697 JPICESXBDBFKHF-UWVGGRQHSA-N 243.690 1.264 0 40 BDAB Brc1cncc2c1nnn2C1CC1 225742362 AYHQGBUXFLJEOL-UHFFFAOYSA-N 239.076 1.924 0 40 BDAB COC(=O)C(=O)c1cc(Cl)ccc1OC 49821263 IPBCUAZQRXLTBH-UHFFFAOYSA-N 228.631 1.704 0 40 BDAB COc1ccc(Cl)cc1N(C)CC(=O)O 49821509 JSRDHNRQVZNHFP-UHFFFAOYSA-N 229.663 1.869 0 40 BDAB COC(=O)[C@H](C)C(=O)c1ccc(F)cc1 41219216 DMUVRJOABCBIKT-SSDOTTSWSA-N 210.204 1.818 0 40 BDAB O=C1Nc2cc(F)ccc2CC12CCNCC2 85652950 XECJTSAXTFSZDT-UHFFFAOYSA-N 234.274 1.690 0 40 BDAB CC(C)NC(=O)C[C@H]1COC2(CCNCC2)C1 96221926 KMAXXTRQMQGFJZ-LLVKDONJSA-N 240.347 1.060 0 40 BDAB c1cncc(COC[C@@H]2CC[C@H]3NCCO[C@H]23)c1 96250112 MSMJEAVQQBLCMH-BFHYXJOUSA-N 248.326 1.365 0 40 BDAB CN1C(=O)C(c2ccccc2)=N[C@@]12CCCNC2 96516440 BRZXSLZPJRIPNK-AWEZNQCLSA-N 243.310 1.027 0 40 BDAB CCc1c(C)nc2sc(C)nn2c1=O 96191656 FEQAKWULSFRQFG-UHFFFAOYSA-N 209.274 1.330 0 40 BDAB CCOCCC(=O)N(C)[C@@H]1CCN(C)C[C@H]1C 252477710 UKDYTTRSSAXBRW-VXGBXAGGSA-N 242.363 1.212 0 40 BDAB C[C@@](N)(C(=O)O)c1cc(F)cc(F)c1 84191847 GNSHUGHPUBDAGG-VIFPVBQESA-N 201.172 1.223 0 40 BDAB c1cc(CN2CC[C@@H]3CNC[C@@H]3C2)ccn1 261585494 QMCFUFAIXOWHOA-CHWSQXEVSA-N 217.316 1.123 0 40 BDAB Nc1ccc(Cl)c(CN2CCOCC2)c1 20192486 KHBXNTAWKWNUIS-UHFFFAOYSA-N 226.707 1.754 0 40 BDAB in-vitro COc1ccccc1[C@@H](C)N(C)S(C)(=O)=O 40504621 KVNIYBPMXFEIIB-SECBINFHSA-N 243.328 1.648 0 40 BDAB CCC(=O)NC[C@@H](OC)c1ccccc1OC 96384360 VLKUIFXUQPHJCL-GFCCVEGCSA-N 237.299 1.909 0 40 BDAB O=C(C1CC1)N1CCN(CC(F)(F)F)CC1 44448710 UEQYTEMCXMLLLZ-UHFFFAOYSA-N 236.237 1.103 0 40 BDAB CC(C)CN1CC[C@@H](c2cc(CCO)[nH]n2)C1 72383179 NFVSBGSFPDXAMA-LLVKDONJSA-N 237.347 1.390 0 40 BDAB COc1cc(Br)c(O)cc1N 97447174 IMNWEDAEJUZLKH-UHFFFAOYSA-N 218.050 1.746 0 40 BDAB C[C@@H](CCCO)NC1CCSCC1 87358644 ITXXEPRYJOZUFV-VIFPVBQESA-N 203.351 1.633 0 40 BDAB CCC(O)(CC)CSc1nncn1C 95990399 LMVXWSQLRAPJGQ-UHFFFAOYSA-N 215.322 1.458 0 40 BDAB O=C(O)c1cc2ccc(=O)oc2cc1O 14496286 SSYRTNYKCKNPJB-UHFFFAOYSA-N 206.153 1.197 0 40 BDAB biogenic CCCC(=O)NCCNc1ccc(C)nn1 35597909 JDWLXGBXZWEUPT-UHFFFAOYSA-N 222.292 1.113 0 40 BDAB C[C@@H](O)CNc1ccc(Br)cn1 35606748 VXOMVBNGGWBEKZ-ZCFIWIBFSA-N 231.093 1.637 0 40 BDAB CC[C@@H](NC[C@]1(C)CCCO1)C(=O)OC 168386289 RTDSCNPCRLHQEH-KOLCDFICSA-N 215.293 1.097 0 40 BDAB COc1ccc(N)cc1C(=O)OCC(F)(F)F 20155968 CVLHBIYTSYPKBX-UHFFFAOYSA-N 249.188 1.997 0 40 BDAB CCOC(=O)C[C@H](C)NC(=O)OC(C)(C)C 95936101 MQLFFYVXNZGOTC-QMMMGPOBSA-N 231.292 1.853 0 40 BDAB O=C(NCCO)Nc1c[nH]c2ccccc12 5299846 NXYFEGVUWDPUAE-UHFFFAOYSA-N 219.244 1.282 0 40 BDAB Cc1nccc(N2C[C@H]3CCCC[C@]3(CO)C2)n1 2086854438 BKGZVPZEIICFJV-TZMCWYRMSA-N 247.342 1.774 0 40 BDAB Cc1cc(C(=O)N2CCSCC2)on1 40542060 GMIYJSJXXCGQGT-UHFFFAOYSA-N 212.274 1.172 0 40 BDAB CN1CCCN(C(=O)NC2CCCC2)CC1 20515016 IIRSWVCJJMJKKT-UHFFFAOYSA-N 225.336 1.276 0 40 BDAB CCOC(=O)[C@@H]1CN(c2ccc(C)cc2)CC1=O 563133 QZJODNBVNVAISN-GFCCVEGCSA-N 247.294 1.563 0 40 BDAB COC(=O)CCN(C[C@@H]1CCOC1)C1CC1 51854202 QWAXOWXOTWCKTD-JTQLQIEISA-N 227.304 1.050 0 40 BDAB COC(=O)c1cnc(NC(=O)C2CC2)s1 32493774 YSTCOKRGQSKDME-UHFFFAOYSA-N 226.257 1.278 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)Cc1ccccc1)C(=O)O 1653023 ZULOUGGNZOVTOV-GXFFZTMASA-N 249.310 1.845 0 40 BDAB C=C(NC(=O)Cc1ccccc1)C(=O)OC 1728117 BBFAVBBOIOKATQ-UHFFFAOYSA-N 219.240 1.032 0 40 BDAB CCCC1(CCC)SCC(=O)NC1=O 1752203 ABDSDUCGQBYVCI-UHFFFAOYSA-N 215.318 1.715 0 40 BDAB O=C1C(=O)N(Cc2cccnc2)c2ccccc21 6672114 UIKBZQKMJSOBLX-UHFFFAOYSA-N 238.246 1.811 0 40 BDAB CCCCc1nc(C)cc(N2CCNCC2)n1 8731078 XJHGQWBGWHPOKB-UHFFFAOYSA-N 234.347 1.537 0 40 BDAB Cc1cc(N(C)[C@H](C)C(C)C)n2ncnc2n1 32923572 CXLPCYGAWDFSPB-SNVBAGLBSA-N 233.319 1.913 0 40 BDAB COc1cc(C(C)=O)ccc1OCCC(=O)O 21964743 GZCAZDATCFYBEF-UHFFFAOYSA-N 238.239 1.751 0 40 BDAB CN(C)c1ncc2c(n1)CN(C1CCCC1)C2=O 57355741 KCYLAXBDGNLWJY-UHFFFAOYSA-N 246.314 1.441 0 40 BDAB O=C(O)CC[C@@]12CCCC[C@]1(O)OC(=O)CC2 518859 IIYRECQWHLPTMB-NEPJUHHUSA-N 242.271 1.437 0 40 BDAB biogenic C[C@@H](NCc1cccnc1)C1CCN(C)CC1 37221176 VWQKLAYZXSJJQR-GFCCVEGCSA-N 233.359 1.902 0 40 BDAB C[C@@H]1C[C@H](O)c2ccsc2S1(=O)=O 59247004 NFUQUGUUAUVBMO-VDTYLAMSSA-N 218.299 1.347 0 40 BDAB Cc1nccc(CNC(=O)CC(F)(F)F)n1 55839139 GUQPQFSAJYURDS-UHFFFAOYSA-N 233.193 1.354 0 40 BDAB CN(C)C(=O)CCc1nc(-c2ccncc2)no1 22698440 KMIWZLZVZQAVNG-UHFFFAOYSA-N 246.270 1.152 0 40 BDAB COC(=O)[C@@H](N)c1ccc(C(C)C)cc1 37459800 PAZPQWIZKDTESH-NSHDSACASA-N 207.273 1.983 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CCNC[C@H]2C)c1 54369428 QVHRZTCVBFHPAR-CYBMUJFWSA-N 246.354 1.666 0 40 BDAB CCNC(=O)c1cccc2c1NCCC2 50957554 FVCUORPOVDLJIQ-UHFFFAOYSA-N 204.273 1.794 0 40 BDAB Cc1nnc(-c2ccc(C(=O)O)cc2)n1C 61811280 HTBDTXFBBBIGPI-UHFFFAOYSA-N 217.228 1.489 0 40 BDAB in-vitro CCn1c(-c2nonc2N)nc2c(F)cccc21 55163428 JRFZWDZFUQUMQJ-UHFFFAOYSA-N 247.233 1.828 0 40 BDAB CN[C@@H]1CCCN(c2ccc(Cl)nn2)C1 53204734 UQSVZPCXVCUPEF-MRVPVSSYSA-N 226.711 1.318 0 40 BDAB CCN1C(=O)Cc2cc(NC(=O)COC)ccc21 10825467 JYLMCBKNCJPTMR-UHFFFAOYSA-N 248.282 1.181 0 40 BDAB Cn1cc(C(=O)O)c(=O)c2ccc(F)cc21 62610483 PJGJXFHSFBUKTI-UHFFFAOYSA-N 221.187 1.376 0 40 BDAB CCNCc1cn(C)nc1-c1ccncc1 58404961 RPWCIFRHBIHBRX-UHFFFAOYSA-N 216.288 1.592 0 40 BDAB COc1ccccc1NC(=S)N(C)CCO 3343632 ARYDOMACKNFOBL-UHFFFAOYSA-N 240.328 1.316 0 40 BDAB CC(C)[C@@H](C)NC(=O)CSc1ncccn1 3529640 JOAXECRAJZQGED-SECBINFHSA-N 239.344 1.729 0 40 BDAB CC(=O)O[C@H]1Cc2ccccc2C[C@H]1OC(C)=O 4127834 LNIOFEGBUCXRQW-OKILXGFUSA-N 248.278 1.649 0 40 BDAB CCN(CC)CCNC(=O)c1ccc(F)cc1 13617323 OWIRSPMPEFMAHW-UHFFFAOYSA-N 238.306 1.897 0 40 BDAB C[C@@H]1CCCC[C@@H]1OCCNS(C)(=O)=O 65539899 LYYZMAPCTAGLAJ-ZJUUUORDSA-N 235.349 1.131 0 40 BDAB C[C@H]1CCc2sc(N)c(C(N)=O)c2C1 6469138 MCIXNCZSSYQKMG-YFKPBYRVSA-N 210.302 1.554 0 40 BDAB in-vitro O=C1C=C(c2ccccc2Cl)C(=O)N1 113276191 YIYWMWTZIFFMCO-UHFFFAOYSA-N 207.616 1.380 0 40 BDAB Cc1cccc(NC(=O)CN2C(=O)CCC2=O)c1 5870898 XQEDDECMVZKNBD-UHFFFAOYSA-N 246.266 1.083 0 40 BDAB Cc1cccc(C(=O)NC2CCNCC2)c1 4910434 HGTATXAWYLEONS-UHFFFAOYSA-N 218.300 1.477 0 40 BDAB CC(C)CNC(=O)CCC(=O)NCC(C)C 5907815 RDQQMETXGDVBRK-UHFFFAOYSA-N 228.336 1.311 0 40 BDAB COc1ccc2c(C(=O)O)c(O)cnc2c1 84122380 KKYHKEUOHISNNR-UHFFFAOYSA-N 219.196 1.647 0 40 BDAB NC[C@H]1CCC[C@@H]1NC(=O)c1cscn1 84212492 YUBAHAUFVLCCKB-SFYZADRCSA-N 225.317 1.000 0 40 BDAB C[C@@H](Sc1nc2ccccc2n1C)C(N)=O 9515945 TYYZMOKXJQVCTP-SSDOTTSWSA-N 235.312 1.539 0 40 BDAB O=C(c1cc[nH]n1)N1CCO[C@@H]2CCCC[C@@H]21 71805034 FTYNJONLLXZZOS-WDEREUQCSA-N 235.287 1.193 0 40 BDAB CC[C@@H](c1ccc(F)cc1)S(=O)(=O)CCO 84734076 AJZCMJIGDINLMA-NSHDSACASA-N 246.303 1.684 0 40 BDAB CC[C@@](C)(CCO)NC(=O)NCc1ccco1 84721170 CUGABUSFBIGHBS-LBPRGKRZSA-N 240.303 1.630 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)cn1 95961747 JZOICXDVPSBVFI-ONGXEEELSA-N 248.282 1.373 0 40 BDAB COCCNC(=O)N1c2ccccc2C[C@@H]1C 36179555 HHWCXORQGLMZLP-JTQLQIEISA-N 234.299 1.794 0 40 BDAB C[C@@H]1SC(N)=NN=C1c1ccc(F)cc1 32502400 RKEQTDAQANXJDS-LURJTMIESA-N 223.276 1.980 0 40 BDAB CCCn1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1 217828223 SIFMDURJKAFTLE-RKDXNWHRSA-N 222.244 1.197 0 40 BDAB Cc1noc(CNC(=O)c2scnc2C)n1 78499343 DRLBMRQORBWSCO-UHFFFAOYSA-N 238.272 1.073 0 40 BDAB NC(=S)Nc1cc(-c2ccccc2)[nH]n1 215912754 ZWOUHSZDSSMHKV-UHFFFAOYSA-N 218.285 1.732 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)N[C@H](C)c1ccccc1 38717527 GIOXRAYBQGSRRU-GHMZBOCLSA-N 248.326 1.779 0 40 BDAB COc1ccc([C@@H]2CCCN2C=O)cc1 72221500 GXZMGCIOWFTSSC-LBPRGKRZSA-N 205.257 1.989 0 40 BDAB Nc1cc(C(=O)NC2CCCCCC2)[nH]n1 70646877 CJFDTESNJUMRSL-UHFFFAOYSA-N 222.292 1.445 0 40 BDAB CCN(CC(=O)O)Cc1ccc(C)cc1 32011676 DATRQTFLAWCSPM-UHFFFAOYSA-N 207.273 1.902 0 40 BDAB COCCN1CCC[C@@H](c2ccccn2)C1 72381555 JGVCNWJMZAKSTH-GFCCVEGCSA-N 220.316 1.907 0 40 BDAB CN1CCC[C@@H]1CCN[C@H](CO)c1ccccc1 183772772 MDJUYKSLBVRKJC-HUUCEWRRSA-N 248.370 1.794 0 40 BDAB Nc1ccc(F)cc1CN1CCOCC1 35308362 SKDUMUXUMJDPMS-UHFFFAOYSA-N 210.252 1.240 0 40 BDAB CCOc1nnc(CSc2ncc[nH]2)s1 79006581 GQAXFRXBUMDPMX-UHFFFAOYSA-N 242.329 1.952 0 40 BDAB COC[C@H](O)CN(C)[C@@H]1CC[C@H](SC)C1 75921592 IADSUFVQROEZEH-MXWKQRLJSA-N 233.377 1.210 0 40 BDAB COc1ccc2cc(CCC(=O)O)c(=O)oc2c1 72226545 KGUBDESUVNXVPC-UHFFFAOYSA-N 248.234 1.819 0 40 BDAB Cc1cccc(N2CCC[C@H](N)C2=O)c1 70061955 AYTKOBFSJJUUAW-NSHDSACASA-N 204.273 1.449 0 40 BDAB COC(=O)[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C 44547443 FZPYLOIHHOCCPY-SFYZADRCSA-N 229.276 1.320 0 40 BDAB CC(C)CC(=O)N1C(=N)O[C@H]2CSC[C@H]21 72397919 BBBMHDYKXLXNPE-SFYZADRCSA-N 228.317 1.310 0 40 BDAB Cc1nn(-c2ccccc2Cl)nc1N 89261792 ABCUNDOVFSSMAU-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB COC(=O)[C@]1(N)CCc2cc(OC)ccc2C1 82207929 SYPVNCVANKJJSI-ZDUSSCGKSA-N 235.283 1.054 0 40 BDAB CO[C@H](Cc1cc(C)ccc1C)C(=O)O 220302216 YZLFEMLWDRZGLN-LLVKDONJSA-N 208.257 1.946 0 40 BDAB CC[C@H]1[C@H](O)CCN1C(=O)OC(C)(C)C 82370297 QLNZIWCMCVTDIC-DTWKUNHWSA-N 215.293 1.767 0 40 BDAB CC(C)=CC(=O)N(C[C@H]1CCOC1)C1CC1 46938227 GATZHWMUDMNAEK-LLVKDONJSA-N 223.316 1.980 0 40 BDAB O=C(O)Cc1cc(F)nc(C(F)(F)F)c1 95762031 DUFVKZLMFMBAGE-UHFFFAOYSA-N 223.125 1.867 0 40 BDAB Cc1noc(C)c1CCN(C)C[C@@H]1CCCN1 96523684 GNTLPJZWWMNSNH-LBPRGKRZSA-N 237.347 1.518 0 40 BDAB CCN(C[C@@H]1CCOC1)c1ncccn1 96483168 RBYRBVLJQIZAHS-JTQLQIEISA-N 207.277 1.339 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1ccc(F)cc1 242574930 NKBPKNOHJPXKNO-VWYCJHECSA-N 243.303 1.054 0 40 BDAB Cn1cc([C@H](O)Cc2ccccc2)cn1 42268658 IFIXRGMMRFCDCU-GFCCVEGCSA-N 202.257 1.696 0 40 BDAB in-vitro C[C@@]1(C(N)=O)CCCN(Cc2ccncc2)C1 257234342 GTBSEOLHYMYDDR-CYBMUJFWSA-N 233.315 1.169 0 40 BDAB COC(=O)Cc1ncnc2ccc(Cl)cc12 260438000 FAQXOGWDGHPXMT-UHFFFAOYSA-N 236.658 1.999 0 40 BDAB c1c[nH]c(-c2nccnc2C[C@@H]2CCNC2)n1 585178891 CYMRNCLNZVMJKC-VIFPVBQESA-N 229.287 1.019 0 40 BDAB Cn1nnnc1-c1ccnc(Br)c1 685938663 YSDBQGXTWGFRJX-UHFFFAOYSA-N 240.064 1.035 0 40 BDAB CCC(=O)N1CCN(C2CCCC2)CC1 45083716 OMCWCBMFFNCSGO-UHFFFAOYSA-N 210.321 1.483 0 40 BDAB O[C@H]1CCCC[C@@H]1OCC1CCOCC1 52156484 ZQEDHBCYOLOOLV-RYUDHWBXSA-N 214.305 1.733 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCOC1 49340619 NLQHDMTULAHDGB-SNVBAGLBSA-N 249.266 1.068 0 40 BDAB CC(C)NC(=O)[C@H](C)ONC(=O)C1CCCC1 67449331 CCQHSIMILKYZHZ-VIFPVBQESA-N 242.319 1.138 0 40 BDAB O=C(NCCC1CC1)N[C@@H](CO)c1ccccc1 74819631 JJCUQLVQPBCRIP-ZDUSSCGKSA-N 248.326 1.819 0 40 BDAB Nc1cnn(-c2ccncc2)c1C(F)(F)F 85634552 LJKIPCZAMRVOJW-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB O=C1OCCN1CCOc1cc(F)ccc1F 78443622 IUWBPKHXEKCXJV-UHFFFAOYSA-N 243.209 1.796 0 40 BDAB CC(C)(C)OC(=O)N[C@@](C)(C(N)=O)C1CC1 95430438 FHYVSJPDNUVVKO-LLVKDONJSA-N 228.292 1.165 0 40 BDAB CC1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 19470672 YOZPQRQVVMJXJP-CQSZACIVSA-N 246.354 1.815 0 40 BDAB CC1(C)SC[C@@H]1NC(=O)C(F)(F)Cl 306272177 WWRWXVAPUVOHPQ-BYPYZUCNSA-N 229.679 1.828 0 40 BDAB COC(=O)c1cc2c(F)cn(C)c(=O)c2s1 1776011144 WKTKUOUOERHQSF-UHFFFAOYSA-N 241.243 1.526 0 40 BDAB Cc1ccccc1CNC(=O)[C@@H](N)C(C)C 11958357 BYSAELVAQQHOGA-LBPRGKRZSA-N 220.316 1.595 0 40 BDAB CN1C(=O)C[C@H](/C=C/[N+](=O)[O-])c2ccccc21 17020305 UQXYWWXFMLBCDV-UCUJLANTSA-N 232.239 1.927 0 40 BDAB O=C1OCCN1c1cccc([C@@H]2CCCNC2)n1 205690322 RSQUOFBMMZULAT-SNVBAGLBSA-N 247.298 1.505 0 40 BDAB CC(=O)N1CC/C(=C/c2ccccc2)C1=O 1653837 UEMOIHKUPRATPO-XFXZXTDPSA-N 215.252 1.849 0 40 BDAB COc1cc([C@@H](C)N)ccc1OCCO 19966586 QSNUDGAAHBRPNA-MRVPVSSYSA-N 211.261 1.086 0 40 BDAB in-vitro COCCNC(=O)c1cc(Cl)ccc1N 20155194 NVKJWEAJRGZHQC-UHFFFAOYSA-N 228.679 1.298 0 40 BDAB CCOC(OCC)c1[nH]cnc1C(=O)OC 22000840 JUOJAAHYRVLTCC-UHFFFAOYSA-N 228.248 1.268 0 40 BDAB COC(=O)c1cc2sc(N)nc2cc1OC 140454830 YSWCSNBHAXTJPJ-UHFFFAOYSA-N 238.268 1.674 0 40 BDAB Cc1cc(CN(C)[C@@H]2COC[C@H]2F)no1 585386146 UBKKWDMIHKDOFD-NXEZZACHSA-N 214.240 1.152 0 40 BDAB CC(C)CC(=O)NCc1ccnc(N(C)C)n1 206727645 QITQBPNBISSBAG-UHFFFAOYSA-N 236.319 1.205 0 40 BDAB COc1cc2c(C(=O)O)cn(C)c2cc1OC 82606265 BQPXLIFXSNVJDA-UHFFFAOYSA-N 235.239 1.894 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(CN)cc2)C[C@H](C)O1 20284018 ZYZSDPIYLJWATM-QWRGUYRKSA-N 248.326 1.395 0 40 BDAB in-vitro CC[C@H]1CCCCN1C(=O)c1ccc(=O)[nH]c1 37022037 QUXPNQHWHHIQFI-NSHDSACASA-N 234.299 1.780 0 40 BDAB c1ccc2c(O[C@@H]3CCCNC3)ncnc2c1 51872988 JEIMDIJUXZVAGA-SNVBAGLBSA-N 229.283 1.761 0 40 BDAB COc1ccc([C@@H](CN)N(C)C)cc1OC 32497097 UEMUYGSFWRCGFY-SNVBAGLBSA-N 224.304 1.265 0 40 BDAB in-vitro CC(=O)N1CCN(C(C)=O)c2ccccc21 1696114 XCSRFSPPKXTWFD-UHFFFAOYSA-N 218.256 1.406 0 40 BDAB NCc1ccc(OCC2CCOCC2)cc1 52145855 PLPOKAFSKWRBIA-UHFFFAOYSA-N 221.300 1.951 0 40 BDAB Cc1ccc(Nc2cc(C)nc3ncnn23)nc1 4937573 LVCDQFBJZVTYCG-UHFFFAOYSA-N 240.270 1.880 0 40 BDAB O=C(NCc1cc2ccccc2[nH]c1=O)C1CC1 41157205 GYNWWUKADHFXCQ-UHFFFAOYSA-N 242.278 1.554 0 40 BDAB Cc1nc2sc3c(c2c(=O)n1N)C[C@H](C)CC3 495413 XUQSYCHZJHLNTF-ZCFIWIBFSA-N 249.339 1.605 0 40 BDAB c1ccc2nc(O[C@@H]3CCNC3)ccc2c1 51868432 KVIJZVPGOJPQRR-LLVKDONJSA-N 214.268 1.976 0 40 BDAB C[C@@H](NC(=O)NCc1ccoc1)[C@@H]1CCCO1 46972430 RPPKVAULGNJAIB-KOLCDFICSA-N 238.287 1.646 0 40 BDAB CC[C@@H](O)CN(C)CCc1ccccn1 37693799 LLTALXHBCCIDSU-GFCCVEGCSA-N 208.305 1.327 0 40 BDAB O=C(O)C1[C@H]2CN(Cc3ccccc3)C[C@H]12 100046396 YGNSZJXUFXZCPP-QWRGUYRKSA-N 217.268 1.449 0 40 BDAB COC(=O)/C1=C\CCCCC(=O)[C@H]1C(=O)OC 104098340 DJRWOECTOCFORD-ZEBCKKTISA-N 240.255 1.018 0 40 BDAB CC(C)(C)c1nnc(CN2CCSCC2)o1 47987568 NHIRVEHNDPOLOK-UHFFFAOYSA-N 241.360 1.916 0 40 BDAB COCCC(=O)Nc1ccc(Cl)nc1 78494406 CDQUPQKLSQPAMQ-UHFFFAOYSA-N 214.652 1.710 0 40 BDAB NC(=S)NC(=O)c1ccc(Cl)cc1 1695578 HKXSNSCCTAFKQP-UHFFFAOYSA-N 214.677 1.313 0 40 BDAB CCCCC(=O)Nc1nnc(S)s1 26420080 GBVQDSGFPMKXEU-UHFFFAOYSA-N 217.319 1.956 0 40 BDAB C[C@@H](NCC(=O)Nc1ccccc1)[C@H]1CCCO1 35735854 WANKLARNWVNQJV-DGCLKSJQSA-N 248.326 1.782 0 40 BDAB FCCCN1CCCN(CCCF)CC1 119404627 PDWSGJAQRLXKBB-UHFFFAOYSA-N 220.307 1.713 0 40 BDAB O=CN1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F 408751330 DXCCLCQIWTVMDM-SVRRBLITSA-N 236.193 1.256 0 40 BDAB C[C@@H](CNS(C)(=O)=O)N(C)c1ccccc1 45745417 WMPWLJLCJKGPLQ-JTQLQIEISA-N 242.344 1.061 0 40 BDAB O=C(/C=C/c1cccnc1)Nc1nncs1 48344473 ALQPMWRUVHNRCA-ONEGZZNKSA-N 232.268 1.585 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1 12916872 URUVZRWDTLPZIQ-CABZTGNLSA-N 246.310 1.570 0 40 BDAB CN(CCc1ccccc1)C(=O)[C@@H]1CC[C@@H](N)C1 91545923 LOKZOPRYOQTDRM-ZIAGYGMSSA-N 246.354 1.815 0 40 BDAB Cn1c([C@H]2COc3ccccc3O2)n[nH]c1=S 5730875 AXQYFFSCZDILKM-SECBINFHSA-N 249.295 1.990 0 40 BDAB Cn1cc([C@@H]2CCCN2C(=O)c2ccco2)cn1 71796995 SPWLEIPXLJDSBO-NSHDSACASA-N 245.282 1.990 0 40 BDAB CC(C)N1CC[C@H](NCc2cccc(O)c2)C1 71857575 SBIPQKQIASWNDV-ZDUSSCGKSA-N 234.343 1.965 0 40 BDAB CNC(=O)CN1CCC[C@@H](C(C)C)CC1 71908404 UMBSILQZRHAKFN-LLVKDONJSA-N 212.337 1.491 0 40 BDAB C[C@H](NCCC1(C)OCCO1)c1ccncc1 95939955 SSBNLQMZWCYRBZ-NSHDSACASA-N 236.315 1.885 0 40 BDAB COCC(COC)OC(=O)c1ccoc1C 89540689 UPFIVEKTTSMSSE-UHFFFAOYSA-N 228.244 1.406 0 40 BDAB C[C@@H]1CCCCN1Cc1c(CN)cnn1C 408716832 RLHFOWMKVDSTPV-SNVBAGLBSA-N 222.336 1.253 0 40 BDAB CC(C)(CON)NC(=O)OC(C)(C)C 32010274 CFVKNSKNLPROLQ-UHFFFAOYSA-N 204.270 1.180 0 40 BDAB O=C(NC1CCCC1)C1(O)Cc2ccccc2C1 76019181 SXXXXIJIQIGXFN-UHFFFAOYSA-N 245.322 1.575 0 40 BDAB C[C@@H](O)[C@@H](C)SCC(=O)NCC1CCC1 79062311 CYAKJBFDMZNGRA-RKDXNWHRSA-N 231.361 1.405 0 40 BDAB CC(C)O[C@@H]1C(=O)N(c2ccccc2)[C@@H]1C(=O)O 218275022 JUMAWGANSFZFBX-QWRGUYRKSA-N 249.266 1.280 0 40 BDAB CNc1c(C=O)c(=O)oc2ccccc12 3850675 OHDNWQAGWFEZHO-UHFFFAOYSA-N 203.197 1.647 0 40 BDAB biogenic CC(C)CN1CCC[C@H]1c1cccc(C(N)=O)n1 72379393 LMGQXJFAAKNEQI-ZDUSSCGKSA-N 247.342 1.973 0 40 BDAB COc1ccc2cc(C)c3n[nH]c(=O)n3c2c1 72346982 WBMGMHVFPFDEBX-UHFFFAOYSA-N 229.239 1.493 0 40 BDAB CN(C(=O)CNC1CC1)C1CCCCC1 37395016 VDQGAJFBZUNBOV-UHFFFAOYSA-N 210.321 1.530 0 40 BDAB C[C@H](N)c1ccc([C@H]2CCS(=O)(=O)C2)cc1 75845451 RIHIEWFRXAHDPL-CABZTGNLSA-N 239.340 1.608 0 40 BDAB C[C@@H](CN)[C@H]1CCCN1C(=O)OC(C)(C)C 213048185 GPKSNBIZVOKOLZ-VHSXEESVSA-N 228.336 1.981 0 40 BDAB COc1cccc(OC)c1C(=O)N(C)OC 47219232 LGNLQUDAIODQHP-UHFFFAOYSA-N 225.244 1.337 0 40 BDAB Fc1ccc(CNC[C@H]2CCCN2)cc1 72203807 KFWLYOJLJJSZDN-GFCCVEGCSA-N 208.280 1.667 0 40 BDAB OC1CCN(C[C@H]2COc3ccccc3O2)CC1 47874161 MKCGRRDPNMPJCL-LBPRGKRZSA-N 249.310 1.283 0 40 BDAB COC(=O)c1ccncc1-c1cccnc1 47217603 GGIFGCODAYULLP-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB COC1=CC(=O)N(c2ccccc2)C1=O 85390622 OTVKCQDHQRIFML-UHFFFAOYSA-N 203.197 1.090 0 40 BDAB Clc1cncc(OC[C@H]2CCCNC2)n1 42783011 CABMUMKPUCLVEL-QMMMGPOBSA-N 227.695 1.508 0 40 BDAB CCCCNc1ccc(C(=O)NC)cc1N 133108800 UFXLZCSBKBUMRB-UHFFFAOYSA-N 221.304 1.840 0 40 BDAB CC(C)(C)NCc1cnc(N2CCCC2)nc1 48326745 CVNAEQRNZIBTTA-UHFFFAOYSA-N 234.347 1.965 0 40 BDAB CC1CN(C(=O)[C@@]2(OC(C)C)CCOC2)C1 335575468 GWRWPBGCYFNFAA-GFCCVEGCSA-N 227.304 1.049 0 40 BDAB CCS(=O)(=O)[C@](C)(Cl)[C@H](O)C1CC1 96520513 UAYZXNKSNUILCE-SFYZADRCSA-N 226.725 1.147 0 40 BDAB C[C@H]1CCC[C@@H](C)N(S(C)(=O)=O)C1 98013623 HRKWKEAHPUKGAR-DTWKUNHWSA-N 205.323 1.457 0 40 BDAB CCc1ccc(-c2c(N)cnn2CCO)cc1 96527579 VVKYCUBBEHWGTA-UHFFFAOYSA-N 231.299 1.687 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1cccc(C)c1 96519432 ILCBFONICFAEKP-JQWIXIFHSA-N 242.340 1.852 0 40 BDAB COc1cccc(Cn2c(C)cc(O)cc2=O)c1 146411844 BAPCIGFEBWSKGG-UHFFFAOYSA-N 245.278 1.919 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1ccc(Cl)cc1 96510008 BFAIXDYZXBXMQR-JTQLQIEISA-N 248.731 1.808 0 40 BDAB COc1ccccc1-c1nc(CO)co1 95748785 JRMGCLPKJFGBAX-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@](CO)(NCC(=O)O)C1 237646592 LNLPYBMJIRSSFB-SKDRFNHKSA-N 229.320 1.238 0 40 BDAB COc1ccccc1[C@@H](CNC(=O)C1CC1)OC 96384363 WETPKXIYQCWRQB-CYBMUJFWSA-N 249.310 1.909 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1cccc(F)c1 96524835 YVPJRVCTYOFYEN-KWQFWETISA-N 245.319 1.649 0 40 BDAB OCC[C@H](O)c1ccn(Cc2ccccc2)n1 242390196 ADXFLNYWMYNHLY-ZDUSSCGKSA-N 232.283 1.347 0 40 BDAB CCOC(=O)NCC(=O)Nc1cccc(C)c1 42470191 LFJJTKKWTZEFEC-UHFFFAOYSA-N 236.271 1.680 0 40 BDAB CC[C@H](CNC(=O)c1ccoc1)N1CCCC1 42498814 NPNZUZVIGFUEFK-GFCCVEGCSA-N 236.315 1.884 0 40 BDAB CNc1nc2c(s1)C(=O)NC(C)(C)C2 606281102 GDOZFHBZWRYEQN-UHFFFAOYSA-N 211.290 1.249 0 40 BDAB C[C@H](c1cccc(Cl)c1)S(N)(=O)=O 50350172 QONDEGVSBCFWMQ-ZCFIWIBFSA-N 219.693 1.690 0 40 BDAB in-vitro Cc1cccc(O[C@H]2CN3CCC2CC3)n1 585654476 IHCBKILXVRNKCM-LBPRGKRZSA-N 218.300 1.863 0 40 BDAB CC(C)n1ccc(-c2cc(C(=O)O)n[nH]2)n1 685937133 BSALRNITKDAEOW-UHFFFAOYSA-N 220.232 1.552 0 40 BDAB CN(CC(C)(C)O)C(=O)CCc1ccsc1 80820194 WQSGGGUUKAIDIE-UHFFFAOYSA-N 241.356 1.910 0 40 BDAB O=C(NC1CCCCC1)c1ncccn1 56906768 XVSLMQJRPBLXDK-UHFFFAOYSA-N 205.261 1.539 0 40 BDAB CCN(CC)CCCN1CC[C@@]2(CCOC2)C1 191546414 BFFKLVCATGLHKG-CQSZACIVSA-N 240.391 1.831 0 40 BDAB CC1(C)CCC[C@H]1NC[C@@]1(O)CCOC1 90850543 AHNGMAKFBVWKAH-PWSUYJOCSA-N 213.321 1.306 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(Cc2cccc(C)c2)C1 1888901098 HAPVFKAALVPDTD-GFCCVEGCSA-N 247.294 1.517 0 40 BDAB Cc1nc(N2CCC[C@H]2C(N)=O)sc1C 1889057344 SYTSPPIYERUVFH-QMMMGPOBSA-N 225.317 1.214 0 40 BDAB OCC1CCN(Cc2cc(C3CC3)on2)CC1 1889065084 ZKECQJQJZOUKMN-UHFFFAOYSA-N 236.315 1.756 0 40 BDAB O=C1C[C@H]2C[C@H]1N(Cc1ccccc1)C2 101008100 UHQJDHDDODIREF-VXGBXAGGSA-N 201.269 1.850 0 40 BDAB Cc1cccc(O[C@H]2CCN(C(=O)C3CC3)C2)n1 238837500 HBJLSFGWJQSJDO-LBPRGKRZSA-N 246.310 1.780 0 40 BDAB CCC(=O)Nc1ccc(C(N)=S)cc1 12804042 SPBXADDLMDSLGW-UHFFFAOYSA-N 208.286 1.669 0 40 BDAB in-vitro O=C(O)C1=C[C@@H](c2cccs2)n2ncnc2N1 12321279 KRINJFULNFBUCR-ZETCQYMHSA-N 248.267 1.323 0 40 BDAB O=C(Cc1ccccc1)N1CCCNCC1 19281746 IJQRULKXWLONHX-UHFFFAOYSA-N 218.300 1.051 0 40 BDAB CC(C)[C@H]1OCC2(CO)CO[C@H](C(C)C)N12 19314363 GTGZDIASNVRNIV-GHMZBOCLSA-N 229.320 1.044 0 40 BDAB NC(=S)CN1CCc2ccccc2C1 19425178 QILQQNUKEXBSKU-UHFFFAOYSA-N 206.314 1.331 0 40 BDAB NCC1CCN(Cc2ccncc2)CC1 19843455 QWYZQRGABBLMQB-UHFFFAOYSA-N 205.305 1.252 0 40 BDAB Cc1cn[nH]c1[C@H]1CCN(CC2CC2)C1 205689789 BZYJPJQGIZGTFJ-NSHDSACASA-N 205.305 1.917 0 40 BDAB COCc1cccc(C(=O)Nc2nncs2)c1 21214685 ZXTUOCHSADIWIK-UHFFFAOYSA-N 249.295 1.937 0 40 BDAB CC1(C)COc2ccc(N)cc2NC1=O 34936222 FDMBSDPMPOGZKF-UHFFFAOYSA-N 206.245 1.626 0 40 BDAB in-vitro CCC(=O)Nc1cccc(NS(C)(=O)=O)c1 31133776 UDOWDDYGHUOGEQ-UHFFFAOYSA-N 242.300 1.407 0 40 BDAB CC[C@H]1CN(c2cc(Cl)nc(N)n2)CCO1 40497805 PSFDVDVNCKLRJM-ZETCQYMHSA-N 242.710 1.327 0 40 BDAB CC(C)(C)C(=O)Nc1nc(C(=O)O)cs1 20332288 XOKHMUWUDHWLFV-UHFFFAOYSA-N 228.273 1.826 0 40 BDAB COC(=O)C(=O)CC(=O)c1cccc(OC)c1 100767131 WFBPPBRBWLJXTK-UHFFFAOYSA-N 236.223 1.010 0 40 BDAB O=c1[nH]ncc(NC[C@@H]2CCCO2)c1Cl 126684 GAQBRTALQNLFSO-LURJTMIESA-N 229.667 1.014 0 40 BDAB O=C1CSC(Nc2ccccc2O)=N1 279970 KDFPUENFEJILHE-UHFFFAOYSA-N 208.242 1.434 0 40 BDAB Cc1cc(=O)c(O)c(CN2CCCCC2)n1C 40979797 RLHTUBQCMAHXES-UHFFFAOYSA-N 236.315 1.385 0 40 BDAB biogenic C=COC(=O)N[C@H](C(=O)O)[C@H](C)CC 1720042 JSCRNELFFZZNRI-RQJHMYQMSA-N 201.222 1.355 0 40 BDAB O=C1Nc2ccccc2O[C@@]1(O)C(F)(F)F 2479694 QDPPYJJMUMSMIL-MRVPVSSYSA-N 233.145 1.268 0 40 BDAB CC(C)[C@]1(C(=O)O)CC[C@](C)(C(=O)O)O1 3846257 LZIXTQVXBKQFGI-ZJUUUORDSA-N 216.233 1.120 0 40 BDAB biogenic CN(C)c1nc(N)c2c(Cl)cccc2n1 4244992 ZUDASDOHOYYFRW-UHFFFAOYSA-N 222.679 1.931 0 40 BDAB C[C@H]1CN(CC(=O)NCc2ccccc2)CCO1 41194304 RYHTXSFAEIXQIV-LBPRGKRZSA-N 248.326 1.024 0 40 BDAB CCC1([C@@H](C)CC(C)C)C(=O)NC(=O)NC1=O 4769117 KXHLANWWTKSOMW-QMMMGPOBSA-N 240.303 1.431 0 40 BDAB COCCc1nnc(NC(=O)C(C)C)s1 2605583 VKZTYDUXYMGIDZ-UHFFFAOYSA-N 229.305 1.322 0 40 BDAB Nc1ncc(Br)c2cccnc12 11919335 NGCIOHWBZLIGLV-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB in-vitro CC(C)[C@H](NCc1cccnc1)C(=O)O 21952375 IAJYKFWSMDDAEH-JTQLQIEISA-N 208.261 1.280 0 40 BDAB in-vitro Cc1cc(C(=O)Nc2c3c(nn2C)CCC3)no1 23135769 NOGXTIRZWIWTGN-UHFFFAOYSA-N 246.270 1.458 0 40 BDAB Nc1nc(Cl)cc(NCCc2ccccn2)n1 24056263 BBFVIYNUBVSQSZ-UHFFFAOYSA-N 249.705 1.762 0 40 BDAB NNc1cc2c(nn1)-c1ccccc1CCC2 54931339 QZIUIFLAIPSBTH-UHFFFAOYSA-N 226.283 1.918 0 40 BDAB Cc1nc(Cl)cc(N2CCC[C@@H]2C(=O)O)n1 1269844 UUUVMDDPARXAOG-SSDOTTSWSA-N 241.678 1.492 0 40 BDAB O=C(NCCn1ccnc1)Nc1ccncc1 43311574 WDAYYVSISPBKFA-UHFFFAOYSA-N 231.259 1.100 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@H]1C[C@]1(C(=O)OC)O2 103702522 FOFWWXNUQIEFPP-YGRLFVJLSA-N 246.262 1.756 0 40 BDAB Cc1cc(C(=O)N(C)Cc2c(C)noc2C)no1 47643983 JJBMGNZTJCTEHZ-UHFFFAOYSA-N 249.270 1.860 0 40 BDAB NCc1nncn1-c1ccc(Cl)cc1 56894966 XKVCEPWIVRHUMV-UHFFFAOYSA-N 208.652 1.379 0 40 BDAB C[C@@H](CO)NC(=O)c1cccc2ccccc12 35204489 YDEJEFGDWXXLCJ-JTQLQIEISA-N 229.279 1.950 0 40 BDAB CCN(C[C@H](C)C(=O)O)C(=O)[C@H]1C[C@H]1C1CC1 108330270 XJNPCSPKJWDWMT-LSJOCFKGSA-N 239.315 1.602 0 40 BDAB OC1(Cc2ccc(F)cc2F)CCNCC1 55189692 FCRBHFYSQRBTGI-UHFFFAOYSA-N 227.254 1.622 0 40 BDAB CC(=O)N1CCNC[C@@H]1c1ccccc1 60191942 JKCCWVVTQBVDNL-GFCCVEGCSA-N 204.273 1.179 0 40 BDAB CC(C)(C)[C@H](NCC(N)=O)c1ccc(F)cc1 48894808 ODSPFVBUOCZJIE-GFCCVEGCSA-N 238.306 1.988 0 40 BDAB CCCc1cc(C(=O)N2CCSCC2)[nH]n1 49214761 RCWYJUPIKAIINM-UHFFFAOYSA-N 239.344 1.551 0 40 BDAB O=C(O)c1cc(-c2ccncc2)c[nH]c1=O 39320993 WKDNSRJXCYJQBV-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB Cn1cc(C(=O)Nc2nc3ccccc3[nH]2)cn1 17304323 GJAHTIZDTOTVFY-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB C[C@H]1C[C@H](C)CN(c2cnc(C(=O)O)cn2)C1 71181882 FPFVWVGVNYCUMA-IUCAKERBSA-N 235.287 1.657 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2ccc(C)cc2)C1 71143998 OMNHJMSUJYVVEK-LBPRGKRZSA-N 232.327 1.677 0 40 BDAB O=C(O)c1cc(NCc2ccccc2)n[nH]1 20353890 VZEACCMDIGEZNI-UHFFFAOYSA-N 217.228 1.720 0 40 BDAB COC(=O)c1ccc(NCC(=O)NC2CC2)cc1 15289974 UINSKLBUNNSLLL-UHFFFAOYSA-N 248.282 1.164 0 40 BDAB C[C@H](N)[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 406678236 VLHJLWDYGWGLFE-BDAKNGLRSA-N 228.336 1.837 0 40 BDAB c1cc2c(s1)C1(CCNCC1)OCC2 90397754 DWYGLHSLUMTSPC-UHFFFAOYSA-N 209.314 1.900 0 40 BDAB in-vitro COCC(O)(COC)C1CCCCC1 96029405 LUUYUXHPRSLWMP-UHFFFAOYSA-N 202.294 1.591 0 40 BDAB in-vitro COC[C@@H](C)NC(=O)c1ccccc1O 19838173 CLWCJJDMJFLVEC-MRVPVSSYSA-N 209.245 1.157 0 40 BDAB COc1nccnc1N1CC[C@]2(CCOC2)C1 96462089 XYKNSHWSBBTOAH-LBPRGKRZSA-N 235.287 1.102 0 40 BDAB COC(=O)CCNC(=O)N1CCc2ccccc21 9547544 WMWLIFOEDAETPY-UHFFFAOYSA-N 248.282 1.322 0 40 BDAB CC[C@@H](C)C(=O)NC[C@@H](O)Cc1ccccc1 71856897 MISLDYJYMLDYPR-YPMHNXCESA-N 235.327 1.752 0 40 BDAB COc1ccc(C)cc1N1CCC(=O)NC1=O 94203997 MFXYCDCRRRDJLP-UHFFFAOYSA-N 234.255 1.450 0 40 BDAB CC(C)c1nc2ccccc2n1Cc1nnn[nH]1 95151709 CWZKYTQZHFFMTL-UHFFFAOYSA-N 242.286 1.721 0 40 BDAB CCNC(=O)NCCOC(=O)C(CC)CC 84727333 UYFODCNTJJDOLL-UHFFFAOYSA-N 230.308 1.285 0 40 BDAB CCN(CC)C(=O)C[S@@](=O)CC1CCCC1 95986526 AEZAZZCILDIFPO-MRXNPFEDSA-N 245.388 1.794 0 40 BDAB c1sc(CN2CCNCC2)nc1C1CC1 26423652 UNUJCOXPHVGLFS-UHFFFAOYSA-N 223.345 1.426 0 40 BDAB c1cc(-c2cnc3n2CC[C@]32CCNC2)co1 306135209 OLBIFCSALMOAMY-ZDUSSCGKSA-N 229.283 1.778 0 40 BDAB Nc1nc(N)c2nc(-c3ccccc3)[nH]c2n1 37866238 WGJICLLGFIVHNE-UHFFFAOYSA-N 226.243 1.184 0 40 BDAB OC[C@H]1CCCN(c2nc3cccnc3s2)C1 409422641 IZUPZRAHXYUEQI-VIFPVBQESA-N 249.339 1.900 0 40 BDAB CN[C@H]1CCCN(c2ncc(Cl)cn2)C1 72203162 RIGJYLWZPKJAFC-VIFPVBQESA-N 226.711 1.318 0 40 BDAB Cc1ccc(NC(=O)N[C@H](C)C(=O)O)c(C)c1 6281811 AHDXXPLHSBPXDF-SECBINFHSA-N 236.271 1.898 0 40 BDAB biogenic CNC/C=C/c1cccc(OC)c1OC 70453270 HBZQUEPNSCCDRS-FNORWQNLSA-N 207.273 1.936 0 40 BDAB CCc1ccc2c(c1)c(=O)c1c(n2C)CCNC1 72221274 CMXADELVEABFMJ-UHFFFAOYSA-N 242.322 1.747 0 40 BDAB CCOC(=O)[C@@H](N)[C@@](C)(CC)N1CCCCC1 72210580 ZHXJDVYDYSMPDL-DGCLKSJQSA-N 242.363 1.531 0 40 BDAB CSc1ccc(S(=O)(=O)O)cc1 33779015 BNYVROOBDQTCKD-UHFFFAOYSA-N 204.272 1.655 0 40 BDAB COc1cc(C[C@H](C)C(=O)O)cc(OC)c1 39202428 FRELPDYZPNNWJO-QMMMGPOBSA-N 224.256 1.967 0 40 BDAB C[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 212643676 PUWWSEAHCDYLHK-SVRRBLITSA-N 243.259 1.243 0 40 BDAB O=C1NC(=O)[C@H](c2cccc(O)c2)S1 218708032 FMLJYGXHTRNIGJ-ZETCQYMHSA-N 209.226 1.416 0 40 BDAB CCc1ncc(CN[C@@H](C(=O)O)C(C)C)cn1 218756808 LUUYZWCCZDFHDE-LLVKDONJSA-N 237.303 1.238 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCO[C@H](C(=O)O)C1 215630946 PCGLJGXKSGRHSC-SFYZADRCSA-N 245.275 1.143 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)[C@@H]1C[C@@H]1c1ccco1 89937857 UMGADMPEBSQSMP-GRYCIOLGSA-N 248.326 1.546 0 40 BDAB O=C(O)C1(C2CCOCC2)CCOCC1 82966999 FKLFQDNGNZHIKY-UHFFFAOYSA-N 214.261 1.294 0 40 BDAB COC(=O)NCC[C@@H](O)c1cccs1 77113038 DPQXEPDQJSNVJC-SSDOTTSWSA-N 215.274 1.528 0 40 BDAB CCNc1ccc(N)cc1C(=O)N1CCCC1 225451793 NRHMESOHLBFJSM-UHFFFAOYSA-N 233.315 1.937 0 40 BDAB O=C1CCC[C@H]2NC[C@@H](c3cccc(F)c3)[C@@H]2N1 95951678 RKJMJKFYRCNIRL-SCRDCRAPSA-N 248.301 1.550 0 40 BDAB biogenic N[C@@H]1CCCCn2c1nnc2C(F)(F)F 96509927 HDEAHFUEFRLIQE-RXMQYKEDSA-N 220.198 1.481 0 40 BDAB CN(C)c1nccc(CN(C)C2CCCC2)n1 97237259 NHHWTXLJMQLNHA-UHFFFAOYSA-N 234.347 1.917 0 40 BDAB CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1CN 98210108 KSBAPSGBYKCXOJ-QMMMGPOBSA-N 214.309 1.591 0 40 BDAB OCc1cn(Cc2ccc(F)cc2F)cn1 236507621 FZBQMPZWZIBNHI-UHFFFAOYSA-N 224.210 1.702 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@H]1c1ccccc1F 96510140 BFHMIBOZKVNYTN-WCBMZHEXSA-N 214.261 1.726 0 40 BDAB CCN1CCN(Cc2ccc(C=O)cc2)CC1 95738615 NHJPADFEOVYQPI-UHFFFAOYSA-N 232.327 1.637 0 40 BDAB C[C@@]1(O)CCN(C(=O)Nc2ccc(F)cc2)C1 98018378 RJOLMFHZNQLKPP-GFCCVEGCSA-N 238.262 1.814 0 40 BDAB CCO[C@H]1COc2ccc(N)cc2OC1 256053273 QUFQMRZVXBYMDX-VIFPVBQESA-N 209.245 1.445 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)C12CC(C1)C2 261507646 KQYOIYYBDLNMKB-XIGTVVQJSA-N 241.287 1.764 0 40 BDAB Cn1nccc1C(=O)N1CCC=C(F)C1 272036458 BXRQRJXSHBDGCA-UHFFFAOYSA-N 209.224 1.119 0 40 BDAB COc1cccc(-c2nc(C(=O)O)no2)c1 71047886 HZWUDJRZLFHABL-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB in-vitro CN(C)c1ccnc(CNC(=O)C(C)(C)C)n1 96120990 BSYHDFBZTZISJD-UHFFFAOYSA-N 236.319 1.205 0 40 BDAB c1cc(-c2nc([C@H]3CCOC3)no2)co1 84618097 VVPYSPXHVOKLKN-ZETCQYMHSA-N 206.201 1.834 0 40 BDAB C=CC(=O)NC[C@H](C)CN1CCCCC1 38042118 NZCAVAPDEAQQAU-NSHDSACASA-N 210.321 1.411 0 40 BDAB NC(=O)c1ccn2c1CS[C@H]2c1cccnc1 4355 ARFOASMERCHFBY-LBPRGKRZSA-N 245.307 1.776 0 40 BDAB investigational O=C(/C=C/c1ccccc1Cl)NCCO 2006152 TXPLFZFLALBOAN-AATRIKPKSA-N 225.675 1.462 0 40 BDAB COC(=O)c1cc2c(F)c[nH]c(=O)c2s1 1776011125 PZHLEQVEJVJLPU-UHFFFAOYSA-N 227.216 1.515 0 40 BDAB CCCCOC[C@H](O)CN1CCCC1 5027507 HKVKWLILAGJVST-LLVKDONJSA-N 201.310 1.260 0 40 BDAB Cn1c(CNC(=O)c2ccccc2)n[nH]c1=S 5521240 ZJPQKEJRKLDTSN-UHFFFAOYSA-N 248.311 1.408 0 40 BDAB COC(=O)C1=NN[C@@H](c2ccc(Cl)cc2)C1 5605527 YABCJVASXHQFOA-SECBINFHSA-N 238.674 1.903 0 40 BDAB Cc1c(CNC2CC2)cnn1CC(F)F 12396816 LHHPTVFGEPHAEM-UHFFFAOYSA-N 215.247 1.709 0 40 BDAB CCOC(=O)[C@@H](CCc1ccccn1)C(C)=O 13283698 HXTPGVVMOXURSQ-LBPRGKRZSA-N 235.283 1.783 0 40 BDAB O=C(/C=C\c1ccccc1)N1CCNCC1 16951357 DLCYXQODDJUHQL-SREVYHEPSA-N 216.284 1.132 0 40 BDAB CNCC(=O)Nc1ccc(C)c(Cl)c1 19474172 NVNZGABGGMDUKH-UHFFFAOYSA-N 212.680 1.806 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1ccc(F)c(F)c1 169188873 QVTMZYGXPSWCFZ-ZANVPECISA-N 241.281 1.868 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CO 168751887 MDVYIGJINBYKOM-LPWJVIDDSA-N 230.348 1.817 0 40 BDAB endogenous,in-man Cc1oncc1C(=O)NCC1CCN(C)CC1 575604052 PGZZIVZYBJYPBY-UHFFFAOYSA-N 237.303 1.055 0 40 BDAB CCOC(=O)[C@H]1Cc2nc(Cl)ccc2C1=O 26506680 IXNTUKGQTDODGC-ZETCQYMHSA-N 239.658 1.653 0 40 BDAB Cc1cc(Sc2nccn2C)ncn1 301209294 SPSZHLDJKREOCC-UHFFFAOYSA-N 206.274 1.670 0 40 BDAB CC[C@@H](CO)Nc1cc(Cl)ncn1 40431936 WBXFQBNDKIIBBE-LURJTMIESA-N 201.657 1.313 0 40 BDAB in-vitro O=C1CC(=O)[C@@H](n2cncn2)[C@H](c2ccco2)C1 100925219 LOWWLDYHIGNSOQ-CABZTGNLSA-N 245.238 1.128 0 40 BDAB O=C(O)[C@H](O)Cc1c(F)cccc1Cl 32013367 ZNDHYXRNPRMLHH-MRVPVSSYSA-N 218.611 1.467 0 40 BDAB in-vitro Cc1n[nH]c(C)c1CNCCc1ccccn1 36864567 RUCNOIHQVKADJW-UHFFFAOYSA-N 230.315 1.754 0 40 BDAB CC(C)(C)C(=O)NN1C(=O)c2ccccc2C1=O 138844 PIDPCPYDJFWXQJ-UHFFFAOYSA-N 246.266 1.360 0 40 BDAB C[C@H]1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-] 195013 BUAYVMBAEHVRMC-SECBINFHSA-N 220.272 1.815 0 40 BDAB Cn1cc(C(=O)Nc2ccc(C(=O)O)cc2)cn1 2536606 OKQVHUBAGISZHY-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB O=C(Nc1ccccc1F)c1cnsn1 479775 KMPBBWGKIAZJKK-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB O=C(Cc1ccccc1)Nc1nncs1 17043968 VRCPUIHHVMQIHP-UHFFFAOYSA-N 219.269 1.719 0 40 BDAB in-vivo O=C(Nc1cn[nH]c1)c1ccc[nH]c1=S 29677041 BQZDAJYYNYOIPN-UHFFFAOYSA-N 220.257 1.720 0 40 BDAB CCN(C)[C@@H](C)c1nc2ccccc2c(=O)[nH]1 69452409 SSGZIKVMFCQWQR-VIFPVBQESA-N 231.299 1.936 0 40 BDAB O=C1NC(=O)[C@H](Cc2ccc(Cl)cc2)N1 1669933 VIPXTHKAWAGLJE-QMMMGPOBSA-N 224.647 1.091 0 40 BDAB Cc1ccccc1CC(=O)NC1CCC(O)CC1 32674164 RFVCGHBXEBKOKB-UHFFFAOYSA-N 247.338 1.957 0 40 BDAB Cc1nc2ccc3c(nc(N)n3C)c2nc1C 2562338 JFQHIQJNQCWLNR-UHFFFAOYSA-N 227.271 1.716 0 40 BDAB in-vitro NC(=O)Cn1c(Cl)nc2ccccc21 3091325 IPBZKYAIMCUHSY-UHFFFAOYSA-N 209.636 1.175 0 40 BDAB CC(C)OC[C@@H](O)CN1C[C@@H](C)C[C@@H](C)C1 6468372 UNQYRDSDDCNSAO-XQQFMLRXSA-N 229.364 1.750 0 40 BDAB COc1ccc(C2(CN3CCNCC3)CC2)cc1 57535838 KPWTUPLYFHMALC-UHFFFAOYSA-N 246.354 1.632 0 40 BDAB CC(=O)c1ccc(C(=O)Nc2nc[nH]n2)s1 23141725 OBOYFNOPAMWOEC-UHFFFAOYSA-N 236.256 1.321 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1ccsc1 42512623 YBTVUULUBXGHFX-VIFPVBQESA-N 235.312 1.763 0 40 BDAB Cn1ncc(C(=O)N2CCCC2)c1-n1cccc1 43075368 QRGWDYIGQUURMW-UHFFFAOYSA-N 244.298 1.447 0 40 BDAB CC[C@H](C)Cn1nc(COC)oc1=O 119573200 MORUHTLPFKVODR-ZETCQYMHSA-N 200.238 1.029 0 40 BDAB CCOc1ccccc1C(=O)N(C)[C@@H]1CCNC1 37539697 PJUZCSYHJIVRHJ-LLVKDONJSA-N 248.326 1.519 0 40 BDAB CCN1CCN(c2nc3ccccc3o2)CC1 3071682 TVKJITFRKYYHFB-UHFFFAOYSA-N 231.299 1.970 0 40 BDAB CC(=O)c1c(O)c2cccc3c2n(c1=O)CC3 100293691 KUYISNWBBZFVQK-UHFFFAOYSA-N 229.235 1.466 0 40 BDAB CN(CC(=O)Nc1ccncc1)C1CCCC1 58167917 HYOCHERUWDQIFQ-UHFFFAOYSA-N 233.315 1.895 0 40 BDAB CCOC(=O)C1=C(S(=O)(=O)O)CCCC1 22130393 SIIGGFCBVDNNNU-UHFFFAOYSA-N 234.273 1.265 0 40 BDAB CCn1nccc1CNC(=O)CC(C)(C)C 28219612 TUCLAXXYDYTRMG-UHFFFAOYSA-N 223.320 1.955 0 40 BDAB c1ccc(C[C@@H]2NCC[C@H]2N2CCOCC2)cc1 306130140 IXJKWPQYMQNVKM-LSDHHAIUSA-N 246.354 1.292 0 40 BDAB COC(=O)c1cnc(NC(=O)[C@@H]2C[C@H]2C)s1 13006621 HNZOHTZEQGXWSV-PHDIDXHHSA-N 240.284 1.524 0 40 BDAB C[C@H]1CCCN(C(=O)c2nccnc2N)CC1 63341719 ADQQDHYMMNQDLE-VIFPVBQESA-N 234.303 1.321 0 40 BDAB COCCc1ccc(O[C@@H](C)C(=O)O)cc1 20283889 MBGAWBKOCNDAKF-VIFPVBQESA-N 224.256 1.727 0 40 BDAB N[C@@H](Cc1ccc(O)cc1Cl)C(=O)O 13525632 QGFVUADZXXJSDI-QMMMGPOBSA-N 215.636 1.000 0 40 BDAB in-vitro CCn1cc(C(N)=O)c(=O)c2cc(C)ccc21 408712983 FBPVBEPTCFIBCZ-UHFFFAOYSA-N 230.267 1.429 0 40 BDAB COC(=O)[C@@H](C)NC(=O)Nc1cccc(C)c1 5421168 CIUXRKDRADZQQM-SECBINFHSA-N 236.271 1.678 0 40 BDAB COc1ccc(C(=O)CN2CCCC2)cc1 4814999 QETPKNUGDGIITI-UHFFFAOYSA-N 219.284 1.974 0 40 BDAB CCC1(CC)N2CC3(C)CN1CC(C)(C2)C3O 19323009 LZYMLWWBBOWCRX-UHFFFAOYSA-N 238.375 1.521 0 40 BDAB biogenic O=C(Nc1ccncc1)C1CCNCC1 19409913 RNGJIEPQECNRLG-UHFFFAOYSA-N 205.261 1.020 0 40 BDAB in-vitro COCCN1CCC[C@@H]1CN1CCCCC1 69033192 UDPOYLGLZMMNEY-CYBMUJFWSA-N 226.364 1.583 0 40 BDAB Cc1cccc(NC(=O)NCC(F)F)n1 97142735 SULWFRGOPAQIKG-UHFFFAOYSA-N 215.203 1.777 0 40 BDAB Cc1cccc(C(=O)NCC2(O)CCC2)c1O 78997778 JUYMPNMEKSLAMM-UHFFFAOYSA-N 235.283 1.345 0 40 BDAB Cc1nc(NC(=O)N(C)[C@H](C)CO)sc1C 89562629 NYXIMWFEDYYEBE-ZCFIWIBFSA-N 243.332 1.604 0 40 BDAB Cc1ccc(/C=C2/NC(=O)N(C)C2=O)o1 409193045 HMBOWPBPNPEKPQ-VMPITWQZSA-N 206.201 1.111 0 40 BDAB Nc1ccc2cc(S(=O)(=O)O)ccc2c1O 62722615 OWQWWSQQIIHZNF-UHFFFAOYSA-N 239.252 1.374 0 40 BDAB CCOC(=O)c1ccc(O)c(C(C)=O)c1 39256820 ZGEGDOHAFHDXAU-UHFFFAOYSA-N 208.213 1.772 0 40 BDAB Cc1nc(Cc2noc(-c3ccco3)n2)no1 78774081 PBZWYVDYBHRBHY-UHFFFAOYSA-N 232.199 1.612 0 40 BDAB CN(Cc1ccccc1)C[C@@H]1CCCN1 39141097 MIFUGVARDDDKRU-ZDUSSCGKSA-N 204.317 1.870 0 40 BDAB C[C@@H](O)CNC(=O)c1cc(F)cc(F)c1 35108198 DIVSBJVNMPQREC-ZCFIWIBFSA-N 215.199 1.075 0 40 BDAB CC(C)Nc1cc(Cl)nc([S@](C)=O)n1 72194592 LWJZKPVUECZAHC-CQSZACIVSA-N 233.724 1.688 0 40 BDAB CCOc1ccc([C@](C)(NC)C(=O)O)cc1 37180495 VTDNWVGAOSMNRC-LBPRGKRZSA-N 223.272 1.605 0 40 BDAB CN[C@H](CO)c1cccc(C(F)(F)F)c1 38121292 VCPBQYAPSYZGLN-SECBINFHSA-N 219.206 1.958 0 40 BDAB COC(=O)CC1CCN(CC(F)F)CC1 72209464 JCYZWIYMAQQOSD-UHFFFAOYSA-N 221.247 1.527 0 40 BDAB C[C@H]1CN(CC2=CCCOC2)C(C)(C)CO1 184797198 YQVHVIZVBBDOSO-NSHDSACASA-N 225.332 1.832 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CC[C@@H](C(=O)O)C2)n1 71405203 KILAQXYMBWIHCP-NXEZZACHSA-N 248.282 1.829 0 40 BDAB COCC(=O)N1c2ccccc2N(C)CC[C@@H]1C 76023024 CVDYIAWUSSGONC-NSHDSACASA-N 248.326 1.894 0 40 BDAB CNC(=O)c1snnc1-c1ccc(C)cc1 225772378 SUBIGCBEXUMWGO-UHFFFAOYSA-N 233.296 1.873 0 40 BDAB COc1ccc(CN2CCNC[C@@H]2C)cc1 41234318 DPAUGIAIJRNLHM-NSHDSACASA-N 220.316 1.489 0 40 BDAB COC(=O)c1cccn1C[C@H]1CCCO1 223721591 VSYFPCWMFZLZRF-SECBINFHSA-N 209.245 1.454 0 40 BDAB CCNc1ccc(C(=O)NC(C)C)cc1N 225405430 BMCWEIGSSMRDET-UHFFFAOYSA-N 221.304 1.839 0 40 BDAB COc1cc(C=O)cc(CN(C)C)c1OC 225721433 JHZOLSNMEBCFFX-UHFFFAOYSA-N 223.272 1.578 0 40 BDAB COC(=O)Cc1nc2cc(C)c(C)cc2[nH]1 86436008 QPNJUIKXCWFLCQ-UHFFFAOYSA-N 218.256 1.895 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n[nH]2)cc1C 80634569 SPNPTDWHZCKVSM-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB N=C(N)SCc1nc(-c2ccccc2)no1 83588941 PSBDUPJGFRYEAR-UHFFFAOYSA-N 234.284 1.863 0 40 BDAB COc1ccc(COC[C@H]2CCNC2)cc1 42774083 MSTVKMYJSJSUHV-LBPRGKRZSA-N 221.300 1.821 0 40 BDAB CO[C@@H](C)c1noc(CNC(=O)C(C)(C)C)n1 85248330 VQXWVBJMNWMMMJ-ZETCQYMHSA-N 241.291 1.439 0 40 BDAB O=C(O)[C@H]1CC[C@@H](Cc2ccc(O)cc2)N1 83019847 HZFALGIPQCZOPU-GXSJLCMTSA-N 221.256 1.140 0 40 BDAB CCOC[C@H](C)OC(=O)c1ccc(C)n1C 190792781 KISPNEFBUROOGR-JTQLQIEISA-N 225.288 1.915 0 40 BDAB C[C@H]1C[C@@H](NC(=O)C2(CF)CCC2)CCO1 335417617 KGQQWTHYKRASMO-UWVGGRQHSA-N 229.295 1.810 0 40 BDAB O=C1CC[C@]2(CCCN(Cc3ccco3)CC2)N1 96047435 XXQFJNGEJZPGJL-AWEZNQCLSA-N 248.326 1.914 0 40 BDAB Cc1nc2c(c(N3CCCNCC3)n1)CCC2 96516914 PPUHJNUQKJMSHJ-UHFFFAOYSA-N 232.331 1.073 0 40 BDAB COC(=O)c1cccc2c1CNCC2(C)C 91351962 ABAKCQGVRNKARJ-UHFFFAOYSA-N 219.284 1.854 0 40 BDAB COCCOc1cc(Br)ccn1 91366004 VDYQLUMBDMESTQ-UHFFFAOYSA-N 232.077 1.869 0 40 BDAB CCc1c(N)nnn1CCc1ccc(OC)cc1 93445438 VBTJXOVFNYIXSF-UHFFFAOYSA-N 246.314 1.674 0 40 BDAB C[C@](N)(C(=O)O)c1cc(F)cc(F)c1 84191845 GNSHUGHPUBDAGG-SECBINFHSA-N 201.172 1.223 0 40 BDAB CC(C)CNC(=O)[C@@H](C)Sc1cnn(C)c1 257173104 COYTVNGEMRGPAZ-SECBINFHSA-N 241.360 1.673 0 40 BDAB COc1c(Cl)ccc(C(=O)O)c1N 42391841 ROZMFBIJUPYBAC-UHFFFAOYSA-N 201.609 1.629 0 40 BDAB in-vitro O=C(Nc1cc[nH]n1)c1ccc2c(c1)OCCO2 42414523 YWJXYWYGHFWNBG-UHFFFAOYSA-N 245.238 1.433 0 40 BDAB CN[C@H](C)c1ccc(S(C)(=O)=O)cc1 20281162 UPFXBEQEVWAQCH-MRVPVSSYSA-N 213.302 1.371 0 40 BDAB in-vitro COC(=O)c1nc(N)sc1C(F)(F)F 20357989 NXZYNKHLIOVVMU-UHFFFAOYSA-N 226.179 1.531 0 40 BDAB CCN1CCc2oc(C(=O)NC(C)C)nc2C1 585111472 BBOBLJBTQQPVEN-UHFFFAOYSA-N 237.303 1.191 0 40 BDAB CN(C(=O)[C@@H]1COCCO1)C(C1CC1)C1CC1 50400210 DUOMTFWJCIKACK-NSHDSACASA-N 239.315 1.049 0 40 BDAB CN(C)S(=O)(=O)NCCCC1CCCCC1 69982838 YQNLSWYJTMBUQI-UHFFFAOYSA-N 248.392 1.743 0 40 BDAB O=C(CC1CC1)Nc1cnn([C@@H]2CCOC2)c1 96123186 DPEOBJQMUKHYJF-LLVKDONJSA-N 235.287 1.583 0 40 BDAB c1ccc2nc(N3CCCO3)cnc2c1 97108358 UCIJYKVBGGTFTF-UHFFFAOYSA-N 201.229 1.772 0 40 BDAB OCCC[C@H]1CCCN1C[C@@H]1CCCOC1 95426328 CFOJKXPNQYOBAE-QWHCGFSZSA-N 227.348 1.650 0 40 BDAB Cc1[nH]ncc1C(=O)N1CCOC2(CCCC2)C1 98020499 XJINNSGNECGVCG-UHFFFAOYSA-N 249.314 1.503 0 40 BDAB C/C(=C1/C(=O)NC(=O)N=C1O)c1ccc(N)cc1 1063733 ICIBCWJKKHDNQX-UHFFFAOYSA-N 245.238 1.249 0 40 BDAB CC1(C)CC(=O)C(=O)N1Cc1ccccc1 115445617 LODOWOXZVJLVJC-UHFFFAOYSA-N 217.268 1.767 0 40 BDAB N[C@H](CCCCc1ccccc1)C(=O)O 34180884 PZXDKILRPSNHBC-LLVKDONJSA-N 207.273 1.811 0 40 BDAB O=c1cc(O)n(C2CCCCCC2)c(=O)[nH]1 18227444 TVKHDUCVKCPBGU-UHFFFAOYSA-N 224.260 1.138 0 40 BDAB O=C(O)[C@H]1Cc2nc[nH]c2[C@H](c2ccsc2)N1 5067453 PINMDTPEPNPDGO-BDAKNGLRSA-N 249.295 1.160 0 40 BDAB CCCNC(=S)NN1[C@H]2CS[C@@H]1CS2 5964871 BFUQGKQXNGVSKC-RNFRBKRXSA-N 249.430 1.223 0 40 BDAB O=c1[nH]ccc2nc(N3CCCCC3)ncc12 13637264 MGDITVLSQXKOQG-UHFFFAOYSA-N 230.271 1.308 0 40 BDAB O=C(O)c1cnccc1I 333021 XAPIMMBHYWWKAE-UHFFFAOYSA-N 249.007 1.384 0 40 BDAB CC(C)NC(=O)COc1ncnc2ccccc12 3320451 IUPRJSNFFJBQDP-UHFFFAOYSA-N 245.282 1.533 0 40 BDAB Nc1ccc(OCC(F)(F)F)c(C(=O)O)c1 37289702 JIRYDRCXMNZPNQ-UHFFFAOYSA-N 235.161 1.908 0 40 BDAB in-vitro Nc1cc(-c2cccc(-n3ccnc3)c2)[nH]n1 258421671 LXMVZURAHYUBSA-UHFFFAOYSA-N 225.255 1.845 0 40 BDAB CCOC(=O)c1ccc(C(=O)COC)cc1 261325099 OKMAKDCRSUQPJX-UHFFFAOYSA-N 222.240 1.692 0 40 BDAB O=c1[nH]ccn(-c2cccc(Cl)c2)c1=O 4169824 GPVSDKOMOAOCBD-UHFFFAOYSA-N 222.631 1.179 0 40 BDAB Cc1ccnc(N(C)[C@H]2CCC[C@H]2O)c1 585298401 VFGQCPXQBJVDSI-WDEREUQCSA-N 206.289 1.740 0 40 BDAB CCOC(=O)c1cnn(-c2ccccc2C)c1N 20078727 VOMUXXDJTPDWTE-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB C[C@H](NCC(=O)N(C)C)c1ccccc1 20035323 IVBTUUGZUYBVAE-JTQLQIEISA-N 206.289 1.425 0 40 BDAB COC(=O)Cn1ccc(=O)c2cccc(OC)c21 40174719 AOITUAFWGKFMJE-UHFFFAOYSA-N 247.250 1.183 0 40 BDAB biogenic COc1ccccc1CNCc1ccnn1C 20349266 LUCVAZRNIBQRNQ-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB C[C@@H](Cc1cccs1)NC(=O)[C@@H]1CCCO1 40510197 AVQZLYGSKKONSZ-ONGXEEELSA-N 239.340 1.974 0 40 BDAB Cc1ncsc1C(=O)NCc1ccco1 40529093 FDEKAUDZMOIIIN-UHFFFAOYSA-N 222.269 1.975 0 40 BDAB O=C(O)[C@H]1CC(=O)N([C@H]2CCc3ccccc32)C1 36878591 DBSIFUPIEIQHLR-JQWIXIFHSA-N 245.278 1.607 0 40 BDAB CC(C)(NC(=O)[C@H]1CC=CCC1)C(=O)O 40909531 OJZNESUDNSTOTN-QMMMGPOBSA-N 211.261 1.322 0 40 BDAB C[C@H](C(=O)N1CCCC1)[C@H](O)c1ccccc1 1584741 BJTISXFLIHVHBI-AAEUAGOBSA-N 233.311 1.979 0 40 BDAB CCOC(=O)Sc1nc2ncncc2[nH]1 1695793 RQWFOULHPGOMPM-UHFFFAOYSA-N 224.245 1.602 0 40 BDAB CC(=O)C[C@@H]1CCC[C@H](CC(C)=O)N1C 1713153 YAUAJQOAQPDXSN-TXEJJXNPSA-N 211.305 1.798 0 40 BDAB CCC[C@@H](C)[C@@]1(CCC)C(=O)N=C(N)N=C1N 1715235 ODMNDEAYBLYSMW-PRHODGIISA-N 238.335 1.421 0 40 BDAB Cc1ccc(CN(C)[C@H]2CCOC2=O)cc1 32904949 NYZODERYFFKTFF-LBPRGKRZSA-N 219.284 1.742 0 40 BDAB COC(=O)[C@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 100274508 AHPQOPKHAHUIPN-UWJYBYFXSA-N 212.289 1.737 0 40 BDAB C[C@@H](Cn1cccn1)NCc1nnc(C2CC2)o1 69368960 HSYNUAWTMRYQQT-VIFPVBQESA-N 247.302 1.322 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1ccc(O)nn1 537005 XGJMVUDVMUYZTB-MRVPVSSYSA-N 221.260 1.197 0 40 BDAB Nc1nc(-c2ccccc2)nc2nonc12 8642313 NVQHNLKRPXSFBN-UHFFFAOYSA-N 213.200 1.262 0 40 BDAB CN(C)CCCOc1cccc(C(=O)O)c1 8731592 ITKCDJOVBIRNBY-UHFFFAOYSA-N 223.272 1.715 0 40 BDAB CCC[C@H](C)C(=O)NCCNC(=O)C1CC1 41979327 FYOUPJQJDYCRPW-VIFPVBQESA-N 226.320 1.065 0 40 BDAB CC(=O)Oc1ccc2occ(C=O)c(=O)c2c1 12364649 LEBXNPPDAKBRIZ-UHFFFAOYSA-N 232.191 1.531 0 40 BDAB C[C@H](CN)C(=O)Nc1nc2c(s1)CCC2 54345329 LQTLXNWIMWXBNC-ZCFIWIBFSA-N 225.317 1.165 0 40 BDAB O=C(NCCCO)Nc1ccc2nccnc2c1 108040328 DOOSBKFZAZMMCI-UHFFFAOYSA-N 246.270 1.134 0 40 BDAB O=C(NC[C@H]1CCCO1)Nc1ccccn1 42866761 RBFZGAXUYKCFOB-SECBINFHSA-N 221.260 1.382 0 40 BDAB CN(Cc1ccccc1)C(=O)n1ccnc1 105997384 UTZFAEMMKSMAJS-UHFFFAOYSA-N 215.256 1.983 0 40 BDAB Cc1ccc(-n2cc(CO)nn2)c(Cl)c1 52221291 JNSUJTDSPFASDY-UHFFFAOYSA-N 223.663 1.721 0 40 BDAB C[C@H]1C[C@H](C)CN(c2snnc2C(N)=O)C1 1417123 VQYRISWEYLCKCH-BQBZGAKWSA-N 240.332 1.119 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(C(=O)O)C1 106879332 BKMZZZVRNHEHLG-PRHODGIISA-N 241.287 1.718 0 40 BDAB COc1ccc(Cl)cc1CNCCCO 35180039 QZOBTZDWNBKUIR-UHFFFAOYSA-N 229.707 1.821 0 40 BDAB O=C(O)c1cccc(CNC(=O)C2CC2)c1 37716391 DVZNDTDPFHJCAO-UHFFFAOYSA-N 219.240 1.411 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccccc1)c1nnn[nH]1 44344414 SPVHXRMTVJIKEM-FCZSHJHJSA-N 243.270 1.090 0 40 BDAB NC[C@H](c1ccc(F)c(F)c1)N1CCOCC1 22219760 UPWKFLIJBSTMSC-GFCCVEGCSA-N 242.269 1.297 0 40 BDAB Cc1ccccc1C(=O)NCCC(=O)N(C)C 12987926 XSCAPWNGSSRWSH-UHFFFAOYSA-N 234.299 1.203 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1ccc(F)cc1F 13001343 WAWGFRMHKAXLKJ-QMMMGPOBSA-N 244.241 1.857 0 40 BDAB C[C@H](N)CCNC(=O)c1ccc2c(c1)CCC2 63170412 MGXFYBXMUGEHLY-JTQLQIEISA-N 232.327 1.642 0 40 BDAB CC(C)N1CCN(Cc2cscn2)CC1 65517413 BFBCQCUOXDUPEK-UHFFFAOYSA-N 225.361 1.669 0 40 BDAB CCOC(=O)C(=O)NC1CCCCCC1 5592094 WKRCGJWGUDSIHW-UHFFFAOYSA-N 213.277 1.389 0 40 BDAB C[C@@]1(c2ccccc2)N[C@H](C(=O)O)CS1 5723666 RZSNENYNJZGAPV-GXSJLCMTSA-N 223.297 1.649 0 40 BDAB CC(C)c1onc(-c2cncn2C)c1C(=O)O 90167107 LCNIWWMXXWHUBE-UHFFFAOYSA-N 235.243 1.897 0 40 BDAB COc1ccccc1[C@H](N)c1nccn1C 7738530 WIKNLIGHOXHKOK-NSHDSACASA-N 217.272 1.477 0 40 BDAB in-vitro O=C(O)[C@@H]1CSC(c2ccncc2)=N1 19735675 RXOSZQRLNYGARB-ZETCQYMHSA-N 208.242 1.028 0 40 BDAB O=C(NCc1cn[nH]n1)C1CCCCC1 97011381 MECHUENFDDYFQA-UHFFFAOYSA-N 208.265 1.001 0 40 BDAB COc1ccccc1C(=O)NCc1n[nH]c(C)n1 71882346 AXUXRLNSEGWCPL-UHFFFAOYSA-N 246.270 1.052 0 40 BDAB Cc1cc(C)n(CCN2CCC[C@@H](CO)C2)n1 71916286 CAYJXGOETSNCSV-CYBMUJFWSA-N 237.347 1.204 0 40 BDAB O=C(c1ccccc1OCC1CC1)N1CC(O)C1 97227775 ZZZULXCKQHKQQR-UHFFFAOYSA-N 247.294 1.292 0 40 BDAB CC(C)CNC(=O)[C@@H](C)Oc1cccc(N)c1 20388511 PNAYCVPTJVWEHV-SNVBAGLBSA-N 236.315 1.808 0 40 BDAB CCCC[C@H](CC)CC(=O)Nc1nnn[nH]1 75140465 DNCZNYJRBPGZRM-QMMMGPOBSA-N 225.296 1.745 0 40 BDAB Cn1cnn(-c2ccc(Cl)cc2Cl)c1=O 75251470 MOODPVKJJRAMBC-UHFFFAOYSA-N 244.081 1.878 0 40 BDAB COCCNC(=O)Nc1cnn(C(C)(C)C)c1 89761600 JGAGOIXUZBNEIZ-UHFFFAOYSA-N 240.307 1.406 0 40 BDAB COC(=O)[C@@H](C)CNCc1ccc(F)cc1 35133326 IXUJTWWDAFOYJS-VIFPVBQESA-N 225.263 1.724 0 40 BDAB O=C1c2ccccc2C[C@]12CCCNC2 66054967 PDTIAUMOXOCVPA-ZDUSSCGKSA-N 201.269 1.795 0 40 BDAB Cc1ccc(C(=O)NCCn2ccnc2)c(C)c1 41904463 HHMRKBICOVXUTC-UHFFFAOYSA-N 243.310 1.930 0 40 BDAB Nc1cc2c3c(c1)CCC(=O)N3CCC2 34936211 BICPLTPRFPFIIB-UHFFFAOYSA-N 202.257 1.494 0 40 BDAB CN(C)C1CCC(N(CCN)C2CC2)CC1 79406386 NLGHULVJSHLZHJ-UHFFFAOYSA-N 225.380 1.282 0 40 BDAB NCCc1ccc(OCC(F)F)cc1 37755383 YVGBKBBLQCBYEW-UHFFFAOYSA-N 201.216 1.832 0 40 BDAB CN(C)C1CCN(C(=O)c2ccc(N)cc2)CC1 36190799 ZZZGWXZXEDIVEW-UHFFFAOYSA-N 247.342 1.435 0 40 BDAB COc1ccc(C(=O)Nc2cccnc2)nn1 61977671 UPAHPHCCQDKBPQ-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB Cc1cc(N(C)C)cc([C@H]2CCCNC2)n1 72343655 XCXMCUQQPBDZLV-NSHDSACASA-N 219.332 1.923 0 40 BDAB COCCc1ccc(OC[C@H]2CCNC2)cc1 42771228 WPWUPUAWPVNDQG-ZDUSSCGKSA-N 235.327 1.864 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1 225608358 ZHKJYJFYYDKPRX-NXEZZACHSA-N 249.266 1.145 0 40 BDAB CC(=O)c1ccc2c(=O)ccn(CC(=O)O)c2c1 226101856 ZNTSRTALHOWQRN-UHFFFAOYSA-N 245.234 1.289 0 40 BDAB c1cc([C@H]2CCCN(C[C@@H]3CCOC3)C2)n[nH]1 84613363 NDQGTQAZYBMLRR-RYUDHWBXSA-N 235.331 1.626 0 40 BDAB Nc1cc(SCC(=O)O)nc(C2CC2)n1 49469963 ISZYQCVVLDDUIH-UHFFFAOYSA-N 225.273 1.113 0 40 BDAB O=C(N[C@H]1C=CCCC1)N(CCO)CC(F)F 192760008 WYPXTNLFWZHHEC-VIFPVBQESA-N 248.273 1.364 0 40 BDAB CCCNC(=O)NCCCN1CCCC1 135819289 LBCVXQZPGQPQAU-UHFFFAOYSA-N 213.325 1.182 0 40 BDAB C[C@@H](Nc1cc(F)c(F)c(F)c1)C(N)=O 61095986 NHHMGGZRBHQQSG-SCSAIBSYSA-N 218.178 1.390 0 40 BDAB Cc1ccc(C2(C(F)(F)F)NN2)cc1 22063679 BPIYMEWYYRZJOP-UHFFFAOYSA-N 202.179 1.818 0 40 BDAB in-vitro CN1CCN(C[C@@H]2Cc3ccccc3N2)CC1 96524012 HJSYJQQKBBGARB-ZDUSSCGKSA-N 231.343 1.271 0 40 BDAB CCS(=O)(=O)[C@@](C)(Cl)[C@H](O)C(C)(C)C 96520497 IOIWBKACVNPJKI-VXNVDRBHSA-N 242.768 1.783 0 40 BDAB Cc1cnn2c(C(=O)O)cc(C3CC3)nc12 95098666 HLYZOYYGCZTXQV-UHFFFAOYSA-N 217.228 1.613 0 40 BDAB c1cc([C@H]2CCN(Cc3cscn3)C2)[nH]n1 257325794 WULJTLLPQDLRFG-VIFPVBQESA-N 234.328 1.856 0 40 BDAB Cc1cc(=O)n(-c2ccccc2)c(N)n1 255188125 IRBILZBSKDGDQI-UHFFFAOYSA-N 201.229 1.123 0 40 BDAB O=C(O)[C@H]1CCCN([C@H]2CCSC2)C1 100930408 UMHBBQYDQQXQMQ-IUCAKERBSA-N 215.318 1.289 0 40 BDAB CCNCc1cccc(C(=O)OCC)c1 685937091 IXCCIOAIVVZFBY-UHFFFAOYSA-N 207.273 1.973 0 40 BDAB c1ccc(-n2nnnc2CN2CCCC2)cc1 48343590 HHXHDYFOLNFEOA-UHFFFAOYSA-N 229.287 1.258 0 40 BDAB Cc1cc(C(=O)N2CC[C@@H](N)C2)c(C)o1 50228595 XGZGZXZKIVGGDW-SECBINFHSA-N 208.261 1.070 0 40 BDAB Cc1nnc(N2CC[C@H](O)C2)c2ccccc12 61707318 BSPIIDXJDVMEME-JTQLQIEISA-N 229.283 1.509 0 40 BDAB Cc1nc([C@H](N)c2ccc3c(c2)OCCO3)no1 36762437 KXWHQIWLFAZMHN-LLVKDONJSA-N 247.254 1.197 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2[C@H](C(=O)O)[C@@H]12 169651385 OAWYKFJBXIBPCC-BGZDPUMWSA-N 241.287 1.620 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@](N)(CF)C1 216849950 VLPXLQTUAYSBOS-NSHDSACASA-N 232.299 1.684 0 40 BDAB CCOC(=O)c1cc2oc(C=O)cc2[nH]1 5000278 LLUAFZCHNRGEKP-UHFFFAOYSA-N 207.185 1.750 0 40 BDAB NC(=S)NC(=S)Nc1ccc(Cl)cc1 5785485 NFYDCZKCLREVBB-UHFFFAOYSA-N 245.760 1.870 0 40 BDAB COc1cccc(NC(=O)NCCN(C)C)c1 13048398 RHWRLPHRQUXHCC-UHFFFAOYSA-N 237.303 1.378 0 40 BDAB CCn1nc(C)cc1COCCC(=O)O 12398867 AIEOWKKDZKGFSD-UHFFFAOYSA-N 212.249 1.203 0 40 BDAB OCc1ccnc(Br)c1Cl 209853708 BEJXOVPPSNCINS-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB CNCc1cccc(N2CCOCC2)c1 4277352 NMXQVDADIRIPAH-UHFFFAOYSA-N 206.289 1.243 0 40 BDAB in-vitro COc1nn(C)cc1C(=O)Nc1ccccc1F 9069783 LORRVYWKIZBTJK-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB COCc1ccc(C(=O)NC[C@H]2CCCO2)cc1 8041046 UBMTVKFWOYDQCT-CYBMUJFWSA-N 249.310 1.742 0 40 BDAB NC(=O)[C@@H]1CCCN1c1nc2ccc(F)cc2o1 894738477 QETXYIONVGVJNN-VIFPVBQESA-N 249.245 1.421 0 40 BDAB Nc1cc(C(=O)O)cnc1Br 112737696 NWJYTSSWRMRXRL-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB O=C(O)c1cc2cccc(O)c2oc1=O 4483566 QIBIAGDWRHWFNP-UHFFFAOYSA-N 206.153 1.197 0 40 BDAB NCc1cn(Cc2c(F)cccc2Cl)nn1 50224798 RTHUPKSTNXZHMS-UHFFFAOYSA-N 240.669 1.578 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccc(Cl)cc1 116024 QNVGUGFRTRAWCL-YVMONPNESA-N 238.699 1.685 0 40 BDAB NCc1cccc(C(=O)N2CCCCC2)c1 19394673 ACUHWQCMQXFLMX-UHFFFAOYSA-N 218.300 1.771 0 40 BDAB in-vitro COC(=O)c1c(Cl)cc(=O)n2c1CCCC2 332142 AJTXGDXCUKQVTF-UHFFFAOYSA-N 241.674 1.625 0 40 BDAB COc1cc(O)c(OC)c(O)c1C(C)=O 1592977 MEQLOJXZIIKHOB-UHFFFAOYSA-N 212.201 1.318 0 40 BDAB COC(=O)c1ccn(-c2ccccc2)n1 348005 QACKESFPJOHKIH-UHFFFAOYSA-N 202.213 1.659 0 40 BDAB O=C(NC1CC1)[C@H]1CCCC[C@H]1C(=O)O 1456919 NESTZIIAJPVBHN-DTWKUNHWSA-N 211.261 1.156 0 40 BDAB COc1cc2cc(=O)n(N)c(C)c2cc1OC 1565167 NEXOUJHQCRDYAY-UHFFFAOYSA-N 234.255 1.041 0 40 BDAB O=C(O)C[C@H]1Cc2ccccc2[C@H]1C(=O)O 1709113 UJRYLBLNNWQYOF-KCJUWKMLSA-N 220.224 1.502 0 40 BDAB COc1ccc(Nc2nccc(=O)[nH]2)cc1OC 11991425 MLLVZCYNIWKERW-UHFFFAOYSA-N 247.254 1.531 0 40 BDAB O=C(Nn1cnnc1)C12CC3CC(CC(C3)C1)C2 4247216 KOKVUYSIDJBJSW-UHFFFAOYSA-N 246.314 1.565 0 40 BDAB CCN(CC)CCNC(=O)C1CCCC1 46464551 WBPZUOSUSWZYOB-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB CCNC[C@@H](O)Cc1ccc(OCC)cc1 6385324 HKYZLIIHRQZPDD-LBPRGKRZSA-N 223.316 1.598 0 40 BDAB CCOC(=O)CNC(=O)/C=C/c1ccccc1 2745513 KIIVDCMVGMHQLJ-CMDGGOBGSA-N 233.267 1.379 0 40 BDAB NC/C=C1\CCc2ccc3c(c21)CCO3 100451425 RYYNBBSULBXPJL-BJMVGYQFSA-N 201.269 1.910 0 40 BDAB in-vitro CCCc1ccc(OC[C@H](O)CN)cc1 8028880 IFHOFCAGQXGAOM-LLVKDONJSA-N 209.289 1.338 0 40 BDAB N[C@@H](Cc1ccc(Cl)cc1)c1nnn[nH]1 8648912 NVJVGUKBNKETKZ-QMMMGPOBSA-N 223.667 1.096 0 40 BDAB C[C@H]1CCCCN1c1ncc(/C=C/C(=O)O)cn1 8730933 GSZGBKPTVSNUDJ-PORFMDCZSA-N 247.298 1.953 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](C1)C2N 100128019 HLEQZRPOOJVDHJ-IUCAKERBSA-N 226.320 1.591 0 40 BDAB CNC(=O)[C@@H]1CCCCN1C(=O)c1ccoc1 33212547 JWAGUJKBSOOFJR-JTQLQIEISA-N 236.271 1.020 0 40 BDAB NNc1ccc(-c2ccccc2O)nn1 535818 FQAVRLYSVOWADY-UHFFFAOYSA-N 202.217 1.135 0 40 BDAB CC1=NC(=O)[C@@H](N=O)N1c1ccccc1 100555883 QNEABEVNADEFED-VIFPVBQESA-N 203.201 1.544 0 40 BDAB Cc1c2c(C(F)(F)F)cc(=O)[nH]c2nn1C 12397838 LVVSYGLDADQJPP-UHFFFAOYSA-N 231.177 1.589 0 40 BDAB Cc1nn(CCC(N)=S)c(C)c1Cl 12394426 OSFYHOWGWRNJRL-UHFFFAOYSA-N 217.725 1.830 0 40 BDAB Cc1noc(C)c1CN(CC(=O)O)C1CC1 37474603 UJIXEMYFIUWQNB-UHFFFAOYSA-N 224.260 1.340 0 40 BDAB COCCCN(C)c1nc(N)cs1 103694451 MSIBEIFKQNZKKZ-UHFFFAOYSA-N 201.295 1.198 0 40 BDAB O=C(c1ccc[nH]1)[C@@H](O)c1ccccc1 22011289 RWFSKRLCBWQKNX-NSHDSACASA-N 201.225 1.931 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@H]2O)C1 91304799 XVJZTDDYLWCINU-SKDRFNHKSA-N 227.304 1.768 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC([C@H]2CCNC2)C1 91304853 BRSVASFRYDNVEP-VIFPVBQESA-N 226.320 1.463 0 40 BDAB in-vitro OC1(c2cncs2)CCC2(CC1)OCCO2 114499037 ZTZXZMXLDWHDOZ-UHFFFAOYSA-N 241.312 1.648 0 40 BDAB O=C(CNc1cccc(F)c1)N1CCOCC1 58372545 OTEWKEADXCOXIX-UHFFFAOYSA-N 238.262 1.096 0 40 BDAB CONC(=O)CCOc1cc(C)cc(C)c1 45056101 CMAGMUTYNTYZGO-UHFFFAOYSA-N 223.272 1.750 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H](C)C2)on1 28576427 LREPIGZVESFFQZ-MRVPVSSYSA-N 208.261 1.855 0 40 BDAB CC(C)C[C@@H](N)C(=O)N(C)Cc1ccccn1 36778354 PKPDZGWXWYRTRF-GFCCVEGCSA-N 235.331 1.413 0 40 BDAB Cn1cc(COCc2ccc(C(=N)N)cc2)cn1 62566088 LHQFQCDMRKIRED-UHFFFAOYSA-N 244.298 1.421 0 40 BDAB CCCNC(=O)CCNC(=O)Nc1ccccc1 48694026 MZFFOPGWAVJKLJ-UHFFFAOYSA-N 249.314 1.724 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ncnc3c2cnn3C)C1 13496914 JTSXKGWYVCWGQO-AOOOYVTPSA-N 245.330 1.846 0 40 BDAB COc1cc(C=O)c(OC)c2c1OCCO2 65336716 WHHNWLVBJRHUTE-UHFFFAOYSA-N 224.212 1.288 0 40 BDAB O=C(NCc1ccco1)c1ccccn1 23735050 KZTFQPAMVZUAEA-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB CN1C(=O)S[C@@H](Nc2ccccc2)C1=O 4450716 NYONKYOVBVHEOI-MRVPVSSYSA-N 222.269 1.750 0 40 BDAB CC(C)=CC(=O)NCCNC(=O)c1ccco1 22902378 CNSUJNDRXCRXFY-UHFFFAOYSA-N 236.271 1.092 0 40 BDAB CN(CC(N)=O)[C@@H]1CCCc2ccccc21 7583022 LINVJKNWUDXGGT-GFCCVEGCSA-N 218.300 1.481 0 40 BDAB COCCN(C)c1cncc(-n2ccnc2C)n1 92891568 IVEZHEVCJHIWIR-UHFFFAOYSA-N 247.302 1.053 0 40 BDAB NCCC(=O)N1CCCC[C@@H]1Cc1ccccc1 83888454 BHLPMMFIVFHOTA-CQSZACIVSA-N 246.354 1.959 0 40 BDAB C[C@@](CO)(NC(=O)NC1CCCCC1)C1CC1 79075610 KRJNAAAUNIWKMZ-ZDUSSCGKSA-N 240.347 1.779 0 40 BDAB O=c1[nH]c2cc(F)c(Br)cc2[nH]1 86598656 CNMPDOHZIMAEHD-UHFFFAOYSA-N 231.024 1.758 0 40 BDAB CN(Cc1ccccc1F)C(=O)c1cnn(C)c1 32747952 PJMPPLNDFDPVQZ-UHFFFAOYSA-N 247.273 1.831 0 40 BDAB CN[C@@H](CO)c1ccc(C(F)(F)F)cc1 38121261 XMIUEEBDEWNEOF-VIFPVBQESA-N 219.206 1.958 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 38526298 PYAXFXNAKPDEPV-LBPRGKRZSA-N 247.294 1.598 0 40 BDAB CC(=O)O[C@H]1CC(c2ccccn2)=NO1 32142805 SFTBISQBZSAJRF-SNVBAGLBSA-N 206.201 1.095 0 40 BDAB CCCC[C@H]1C[C@H](O)CN1CCOCC 217881473 CVWULBIVPMKHKA-RYUDHWBXSA-N 215.337 1.648 0 40 BDAB Cc1occc1[S@@](=O)CCn1cccn1 189631167 LWMHOPNOMYYANG-HNNXBMFYSA-N 224.285 1.592 0 40 BDAB O=C(O)CCn1cnc2c1CCCCC2 217695759 MVRDANQLRJMTDV-UHFFFAOYSA-N 208.261 1.627 0 40 BDAB O=C(O)c1cc(-c2cc[nH]n2)ccc1F 75852046 BHCDKIFOFUMDBN-UHFFFAOYSA-N 206.176 1.914 0 40 BDAB COc1ccc(CCN[C@@H]2CCC[C@H]2N)cc1 218873279 DBCVSLJONOHOAC-ZIAGYGMSSA-N 234.343 1.707 0 40 BDAB O=C(O)[C@H]1CCCN(c2cc(Cl)ncn2)C1 72203533 CIQTWMAYFBEBHG-ZETCQYMHSA-N 241.678 1.431 0 40 BDAB CCOC(=O)[C@H](CN)[C@@](C)(CC)N(CC)CC 72210431 IXTGTFBYFGOFFI-WCQYABFASA-N 244.379 1.635 0 40 BDAB Cc1ccc2c(c1)N(S(C)(=O)=O)CCC2 78619515 ZVXKGZGHTMEHKC-UHFFFAOYSA-N 225.313 1.707 0 40 BDAB O=C1NC(=O)[C@@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)N1 216233223 RUZCPSMFTJYSPC-IVGCUFTRSA-N 220.272 1.021 0 40 BDAB N[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1 138644020 XPPMDYURPXXBHC-ZIAGYGMSSA-N 216.328 1.651 0 40 BDAB COC(=O)c1cccnc1C(OC)OC 225735120 ZALDZHYXSVXRAX-UHFFFAOYSA-N 211.217 1.160 0 40 BDAB Cc1ccc(-c2nc(C(=O)O)cc(=O)[nH]2)cc1C 49469992 WUECHXQEBCGICE-UHFFFAOYSA-N 244.250 1.752 0 40 BDAB CN(C)CCCn1nc(N)c2cc(F)ccc21 40449024 WRUMQACGXDEROY-UHFFFAOYSA-N 236.294 1.709 0 40 BDAB Cc1ccccc1NC(=O)N/C=C/C(=O)O 222694664 IGVFTHNARNLQQE-VOTSOKGWSA-N 220.228 1.715 0 40 BDAB COC(=O)[C@@]1(C)CCN([C@@H]2CCCC[C@@H]2O)C1 89909641 PSTYTNIKHJPIFB-MDZLAQPJSA-N 241.331 1.175 0 40 BDAB c1cnc(N2C[C@H]3CN(CC4CC4)C[C@@H]3C2)nc1 96054016 QQADZYWXNYZLFL-CHWSQXEVSA-N 244.342 1.255 0 40 BDAB COC(=O)[C@H](N)c1c(F)cc(OC)cc1F 95639852 OBVNGIZKEAHGRS-SECBINFHSA-N 231.198 1.146 0 40 BDAB O=C(Nc1nnc2n1CCCC2)C1CCCC1 96003305 FFQFAPPQKXEKQF-UHFFFAOYSA-N 234.303 1.743 0 40 BDAB COCCN(CCCCN)Cc1cccs1 96523764 CCRYFFCVDYHNPI-UHFFFAOYSA-N 242.388 1.935 0 40 BDAB CCC[C@@H](C)N1CCN2CCOC[C@H]2C1 330031804 DMIRQNCZLNRQOI-VXGBXAGGSA-N 212.337 1.191 0 40 BDAB CN1C[C@H](CN2CCc3ccccc3C2)CC1=O 618256556 ULRAWOOJSYWUPD-GFCCVEGCSA-N 244.338 1.523 0 40 BDAB CN(CCC(=O)O)C(=O)[C@@H]1Cc2ccccc21 90983073 AWDWPFLWBZJJJY-LLVKDONJSA-N 233.267 1.259 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C)O[C@H]1C(F)(F)F 242498454 HFYBCNXFHPLOBR-HSUXUTPPSA-N 212.167 1.515 0 40 BDAB CON1CCC(N(C)C(=O)[C@@H]2CC2(C)C)CC1 457316545 XAZKALYZVNPUAQ-NSHDSACASA-N 240.347 1.517 0 40 BDAB O[C@H]1C[C@H](c2ccccc2)N2CCSC2=N1 96118951 ZBBGMORRLSPVBM-MNOVXSKESA-N 234.324 1.855 0 40 BDAB O=c1c(O)c[nH]c2ccc(Br)cc12 685937509 HNNZTVKHXJCJAD-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB CN(C1CC1)[C@H]1CC[C@H](NCC(=O)O)CC1 248046454 MLOAZEOHZUISAY-MGCOHNPYSA-N 226.320 1.066 0 40 BDAB C[n+]1c2c(c(=O)n3c1-c1ccccc1C3)CCC2 5696929 LDGSUJPSGDJBDQ-UHFFFAOYSA-N 239.298 1.190 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@@H](C)C2)c(O)c1 19837557 ATWPSSKIKFRBQA-JTQLQIEISA-N 235.283 1.562 0 40 BDAB O=C(C[C@H]1OC(=O)c2ccccc21)NC1CC1 6508007 DGIQDJDOCBXCDZ-LLVKDONJSA-N 231.251 1.567 0 40 BDAB COc1ccc2c(c1)/C(=C\c1c[nH]cn1)C(=O)N2 35052144 QNUKRWAIZMBVCU-NYYWCZLTSA-N 241.250 1.911 0 40 BDAB in-vitro COc1ccc(C)cc1[C@]1(C)NC(=O)NC1=O 22215132 BIAZNOBBVSJKQT-LBPRGKRZSA-N 234.255 1.058 0 40 BDAB in-vitro CN(CC(F)(F)F)C(=O)[C@H]1CCCNC1 37664892 PHGPJYMOKZFINQ-ZETCQYMHSA-N 224.226 1.007 0 40 BDAB in-vitro CC(C)C[C@@H](CO)NCc1ccccn1 40774697 YERPADWNIIHTPF-LBPRGKRZSA-N 208.305 1.578 0 40 BDAB O=C1NCC[C@H]1Oc1ccc2ccccc2n1 585650792 FKZQZDDBWFNLNO-LLVKDONJSA-N 228.251 1.502 0 40 BDAB COCCSCC(=O)NC1CCCCC1 40497762 XLBFRGQOLBGLEI-UHFFFAOYSA-N 231.361 1.815 0 40 BDAB CN(CCN1CCOC1=O)CC1CCCCC1 40497115 MDYYPMYYHDOSME-UHFFFAOYSA-N 240.347 1.951 0 40 BDAB Cn1cc(S(=O)(=O)NCCC(C)(C)C)cn1 46033882 QKRVWGSSXLSDSD-UHFFFAOYSA-N 245.348 1.135 0 40 BDAB CSc1nnnn1-c1ccc(C(=O)O)cc1 536847 RGLFMDVMQULYPX-UHFFFAOYSA-N 236.256 1.082 0 40 BDAB O=C(N[C@H](C(=O)O)c1ccccc1)[C@@H]1CCCO1 11890462 PNXOCTYUXPUBNW-QWRGUYRKSA-N 249.266 1.108 0 40 BDAB CC[C@@H]1c2ccccc2C(=O)[C@@H]1C(N)=O 1700923 BKPDIQVBNXYVTP-GMSGAONNSA-N 203.241 1.478 0 40 BDAB O[C@H](Nc1ncccn1)C(Cl)(Cl)Cl 1729091 KSQYNCJTIZWHFO-BYPYZUCNSA-N 242.493 1.577 0 40 BDAB Brc1ccc2nncnc2c1 32500774 FCVVIRAZEBFIOL-UHFFFAOYSA-N 210.034 1.787 0 40 BDAB CC[C@@]1(C)O[C@H](COC(N)=O)CS1 3613829 UWLKDGGLSVPEJT-SVRRBLITSA-N 205.279 1.340 0 40 BDAB O=C(CN1CCCCC1)N1CCCCC1 32751250 WESZEIYOWWULAD-UHFFFAOYSA-N 210.321 1.485 0 40 BDAB O=C(O)/C=C/c1ccc2ccc(=O)[nH]c2c1 3845228 KWMQQVWMXTZYFE-QHHAFSJGSA-N 215.208 1.626 0 40 BDAB Cc1nc(C(=O)N(C)C)nn1-c1ccc(F)cc1 32820087 YTLHOTRSSDLHQE-UHFFFAOYSA-N 248.261 1.417 0 40 BDAB CC(C)S(=O)(=O)[C@H]1C[C@@H]2CC[C@@H]1C2 102382602 WGYVIEAFDYJBIC-BBBLOLIVSA-N 202.319 1.998 0 40 BDAB O=C(c1ccc(Cl)cc1F)N1CCNCC1 21952299 GWHUAVWOVBAHJE-UHFFFAOYSA-N 242.681 1.525 0 40 BDAB in-vitro COC(=O)[C@H]1CNC[C@H]1c1cccc(F)c1 8699280 DHNONVNQXOJHJT-QWRGUYRKSA-N 223.247 1.302 0 40 BDAB COc1ccc2c(CO)cc(=O)oc2c1 21953161 VWIUIZNOOWXYFW-UHFFFAOYSA-N 206.197 1.294 0 40 BDAB CC(C)CNc1c(NCc2ccco2)c(=O)c1=O 101697295 OIOBVGGOAFWQDC-UHFFFAOYSA-N 248.282 1.556 0 40 BDAB COc1ccccc1NC(=O)N1CCNCC1 873715 KNHZEKUNXNECCN-UHFFFAOYSA-N 235.287 1.132 0 40 BDAB Cc1ccc(-n2cc(CN)nn2)c(Cl)c1 50224116 TZRGOOVWHAZZTJ-UHFFFAOYSA-N 222.679 1.688 0 40 BDAB CC(=O)c1ccccc1OC[C@@H]1CCNC1 42771444 HDXRKCDKGSWOMK-LLVKDONJSA-N 219.284 1.878 0 40 BDAB Nc1cnn(CCOc2ccc(F)cc2)c1 50615071 ZLRATIRFEBUQDQ-UHFFFAOYSA-N 221.235 1.683 0 40 BDAB NC(=O)CCn1ccc(=O)c2ccc(F)cc21 64874579 YHLACEBGFXJCEF-UHFFFAOYSA-N 234.230 1.016 0 40 BDAB OCCCc1ccc2c(c1)OCCCO2 44396023 TZSQIUVFFDSHLT-UHFFFAOYSA-N 208.257 1.773 0 40 BDAB CN1C(=O)[C@H](CCCO)Cc2ccccc21 64874324 FRXWJEVYBYPDNN-LLVKDONJSA-N 219.284 1.594 0 40 BDAB Oc1c2c(nn1C1CCCC1)CCNC2 110752021 KMCLVGKHJLQQDX-UHFFFAOYSA-N 207.277 1.350 0 40 BDAB CC(C)Cn1ncc(O)c(Cl)c1=O 118645112 HKHRRXALFFAIQG-UHFFFAOYSA-N 202.641 1.258 0 40 BDAB CN1CCC(CNC(=O)Nc2ccccn2)CC1 58332557 YOBCLEXBSWGYBT-UHFFFAOYSA-N 248.330 1.545 0 40 BDAB CCCCCCOC(=O)CNC(=O)C1CC1 58690829 VHCSZVHHYWRVMD-UHFFFAOYSA-N 227.304 1.636 0 40 BDAB COCCN(C)C(=O)c1ccc(Cl)nc1 38108592 UHHIORPNZDNMCF-UHFFFAOYSA-N 228.679 1.453 0 40 BDAB COC[C@@H](O)CNc1nc2ccccc2s1 70590149 JBGFPNIHDBDYDB-QMMMGPOBSA-N 238.312 1.716 0 40 BDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Nc1ccccc1 18154587 IVHYKVOJOGRKBX-RYUDHWBXSA-N 242.278 1.965 0 40 BDAB CCCNC(=O)NCc1nc(C)cs1 48850374 HQWAAOFYPVEEJS-UHFFFAOYSA-N 213.306 1.661 0 40 BDAB O=C(O)c1ccc(CNC[C@H]2CCCO2)o1 8729720 MMFLYIAKXIYPOL-MRVPVSSYSA-N 225.244 1.246 0 40 BDAB in-vitro CCC[C@H]1C[C@H](CSC(=N)N)OC1=O 4008284 MRFBWCJMRGMVNO-NKWVEPMBSA-N 216.306 1.345 0 40 BDAB CCOC(=O)/C=C/C(F)=C(\F)C(=O)OCC 26896999 CABQIUIPUDWVRI-SBIWHPGTSA-N 234.198 1.819 0 40 BDAB CC(=O)O[C@@H]1CCN(C(=O)OC(C)(C)C)C1 39651695 IISMTBJUCUOJBU-SECBINFHSA-N 229.276 1.559 0 40 BDAB COc1ccc(CN2CC[C@@H]2C(=O)O)cc1 6405394 RUHKUSSRDNLLTL-LLVKDONJSA-N 221.256 1.354 0 40 BDAB in-vitro COC(=O)c1ccc(CC(=O)O)s1 75629594 FWGNSHYUHXVVHJ-UHFFFAOYSA-N 200.215 1.162 0 40 BDAB in-vitro Cc1c(C(=O)O)cnn1Cc1ccccc1 4998496 LKXGSWZWOBKKRP-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB in-vitro O=C([C@@H]1CCCNC1)N1CCc2ccccc21 16941879 SMBBBQYTVUGYPP-GFCCVEGCSA-N 230.311 1.575 0 40 BDAB in-vitro NC[C@H](O)COc1cccc(C(F)(F)F)c1 19841023 QBOZYQWTVVSEFZ-QMMMGPOBSA-N 235.205 1.404 0 40 BDAB Cc1ccn(CC(=O)N2CCCC[C@@H]2C)c(=O)c1 71857511 OKGIATORSYXLJV-LBPRGKRZSA-N 248.326 1.558 0 40 BDAB COCCOc1cc(Cn2cccn2)ccn1 97083788 CEVORECGZUZRRG-UHFFFAOYSA-N 233.271 1.352 0 40 BDAB O=C(CCC1CCCCC1)NCc1cn[nH]n1 97011242 NBKRKWBYSJOZHE-UHFFFAOYSA-N 236.319 1.781 0 40 BDAB CCO[C@H](C)C(=O)N[C@H](C)COCC(C)C 84800552 ZLEIRGFUCLFILU-GHMZBOCLSA-N 231.336 1.589 0 40 BDAB O=C(N[C@H]1CC[C@H](C(=O)O)C1)c1ccco1 85006802 LVABXIFXTDAADH-YUMQZZPRSA-N 223.228 1.263 0 40 BDAB O=C(O)[C@H]1CNC[C@@H]1c1ccc2c(c1)CCO2 69272665 VXWFOLIHGLQXLJ-MNOVXSKESA-N 233.267 1.009 0 40 BDAB CC(C)C(=O)NC[C@@H]1CCC[C@]2(CCNC2)O1 306129307 IAHPLARDMNWYMK-WCQYABFASA-N 240.347 1.060 0 40 BDAB CCn1nc(N)cc1CN1CCC[C@@H](C)C1 408716746 QLLRKFOLZWZBKE-SNVBAGLBSA-N 222.336 1.717 0 40 BDAB CCC(=O)N1CCN(C)[C@H](c2ccccc2)C1 62108901 PIJOXSFCKJZYSO-ZDUSSCGKSA-N 232.327 1.912 0 40 BDAB CC(=O)OC1=C(O)C=C[C@H]2C(C)=CC(=O)O[C@@H]12 281931 CVNQTEIXQFAIRA-GZMMTYOYSA-N 236.223 1.377 0 40 BDAB biogenic OCC[C@H](c1ccccc1)N1CCOCC1 31938709 OEDZWYHYDHTDHC-CYBMUJFWSA-N 221.300 1.442 0 40 BDAB CCN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 32747675 FZFRMWHZUHZLNB-GFCCVEGCSA-N 222.332 1.507 0 40 BDAB CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=O)C(=O)O 3846314 PIJZJDNPYOBFDM-KGFZYKRKSA-N 228.244 1.167 0 40 BDAB biogenic NCc1ccc(S(=O)(=O)O)c2ccccc12 3845646 BCZRCHDXYQSOJQ-UHFFFAOYSA-N 237.280 1.545 0 40 BDAB biogenic C[C@H]1COc2ccccc2N1CCn1cncn1 72825869 MERYFNQGPBBXEC-NSHDSACASA-N 244.298 1.566 0 40 BDAB O=C(O)c1nn2c(c1Cl)OCCCC2 218297008 NTHFBTULSKSQFU-UHFFFAOYSA-N 216.624 1.407 0 40 BDAB CCOc1ccc(-n2nnnc2Cl)cc1 72226018 OQPNSOKNXHOMJI-UHFFFAOYSA-N 224.651 1.714 0 40 BDAB CCOC(=O)CC(OCC)(OCC)OCC 34570387 PIVYSIAHRZAYMK-UHFFFAOYSA-N 234.292 1.703 0 40 BDAB CN1C[C@H](CO)[C@H](c2cccc(F)c2)C1 217672530 PMTYDJRHJNLFNW-PWSUYJOCSA-N 209.264 1.463 0 40 BDAB CN(C)C(=O)[C@H]1CCCN1c1ccccc1N 36132147 BGMYQZRBUVJFFH-GFCCVEGCSA-N 233.315 1.326 0 40 BDAB CC(=O)Nc1cccc([S@@](C)(=N)=O)c1 88462812 GVQJVUWSJHLNQS-AWEZNQCLSA-N 212.274 1.680 0 40 BDAB NC(=O)[C@@H]1CCCC[C@@H]1NCc1ccsc1 134982150 GIYMRBKWIYQNAF-MNOVXSKESA-N 238.356 1.882 0 40 BDAB CC(C)N(CC(=O)O)C[C@@H]1CCCCN1C 83318580 XOEMQZRZHDJZNL-NSHDSACASA-N 228.336 1.266 0 40 BDAB CC(C)(C(=O)O)n1ccc(C(F)(F)F)n1 41915671 OHOIQSJXHRTHDQ-UHFFFAOYSA-N 222.166 1.722 0 40 BDAB Cc1nccc(-c2ccc(O)c(N)c2)n1 82912841 XVXBUXBABFLJMQ-UHFFFAOYSA-N 201.229 1.740 0 40 BDAB Cc1ccc([C@@H]2OC(=O)C[C@@H]2C(=O)O)cc1 85394521 UPNJHZGRYSAKQW-ONGXEEELSA-N 220.224 1.684 0 40 BDAB NCc1ccc([C@H]2CNC(=O)C2)c(Cl)c1 199775386 RACIOHXTZMLEFQ-MRVPVSSYSA-N 224.691 1.402 0 40 BDAB Cc1c(C(N)=O)cccc1-n1cccc1 148557181 MGEMTVMAIBEFCO-UHFFFAOYSA-N 200.241 1.885 0 40 BDAB CC[C@H](NN)c1cc(F)c(O)c(F)c1 199536110 GTOYJVSKQGDMDH-QMMMGPOBSA-N 202.204 1.585 0 40 BDAB O=C(O)c1cnc(C(F)(F)F)cc1F 238689836 PWUMSLGVYHDUQG-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB C[C@@H]1C[C@@H](NC(=O)NCC(F)F)CS1 334728295 ZNDQFDCZTUWKGD-PHDIDXHHSA-N 224.276 1.445 0 40 BDAB CN1C(=O)C[C@H](c2ccncc2)C12CCNCC2 96261234 MOVTULABPFFELM-GFCCVEGCSA-N 245.326 1.150 0 40 BDAB CN1CC[C@H](Cc2cnc(-c3cc[nH]n3)cn2)C1 257270599 MUWLPKMTSYMXIH-SNVBAGLBSA-N 243.314 1.361 0 40 BDAB c1cnc(Nc2nccnc2[C@H]2CCCN2)cn1 257294038 QSEGUDDOSXMQAY-SECBINFHSA-N 242.286 1.435 0 40 BDAB O[C@H]1CCN(C2CCCC2)C[C@@]12CCCO2 257206242 BCNWXXGHOMHFIU-STQMWFEESA-N 225.332 1.545 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@@H](O)C2 252514267 BQUFJPVUVCYXBL-AATLWQCWSA-N 227.304 1.671 0 40 BDAB Cc1c[nH]c([C@H]2CN(Cc3c[nH]cn3)CCO2)n1 257329181 XIVNZLFAJNOQOD-LLVKDONJSA-N 247.302 1.015 0 40 BDAB CCCn1cc(CNc2c(C)cnn2C)cn1 256049544 AJYFLDMFKLMGMP-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CNc1cc(C)nc([C@@]2(C)CCCN2)n1 257211951 CBFOBVPVDYRHNQ-LLVKDONJSA-N 206.293 1.425 0 40 BDAB CC[C@@H](C)OCc1nn(C)cc1C(=O)O 575441317 CINDFOQNDHFQNH-SSDOTTSWSA-N 212.249 1.433 0 40 BDAB O=C(O)c1cc(Br)nc2c[nH]nc12 575441138 GKSLHWWZVCFDKA-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB CC(C)(C)CC(=O)N1CCCC[C@H]1CN 44541309 YNNWGAVVKMKLRV-JTQLQIEISA-N 212.337 1.762 0 40 BDAB COC(=O)[C@H](O)c1ccccc1C(F)(F)F 50974534 COJYNPYCDNKTPW-MRVPVSSYSA-N 234.173 1.912 0 40 BDAB in-vitro OC[C@@H]1CCCN1CCc1cccs1 69811715 SIKNWAPLPNBUDM-JTQLQIEISA-N 211.330 1.747 0 40 BDAB Fc1ccc2[nH]cc(Cc3nnn[nH]3)c2c1 95236453 IRXWZRLTEJMEQP-UHFFFAOYSA-N 217.207 1.411 0 40 BDAB NC(=O)c1ccc(N2C[C@@H]3CCCC[C@H]3C2)nn1 95408713 HIWOJLMNJLJVPY-UWVGGRQHSA-N 246.314 1.202 0 40 BDAB C[C@@H](NCC[C@@H]1CCCN1C)C1CCOCC1 96492059 MTVSZIOPBPOQPB-OCCSQVGLSA-N 240.391 1.875 0 40 BDAB COc1c(-c2ncn(C)n2)cccc1[N+](=O)[O-] 149993492 ORKFSKCYGHODCE-UHFFFAOYSA-N 234.215 1.399 0 40 BDAB CCOC(=O)/C=C1/Oc2ccccc2[C@]1(C)O 12417647 SBRZYYWEKHKJJN-YKWSONSWSA-N 234.251 1.734 0 40 BDAB Cc1ncc([C@@](C)(O)c2ccccc2)n1C 13281763 WIDOCNQZJWHXAL-ZDUSSCGKSA-N 216.284 1.984 0 40 BDAB NC[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 19669334 MRNDPCLYSYTQBI-SNVBAGLBSA-N 238.718 1.647 0 40 BDAB CC(=O)N[C@H]1CCO[C@@H](/C=C/c2cccnc2)C1 952985108 ZDANWYSGHSPDAF-CTXXGXLOSA-N 246.310 1.779 0 40 BDAB O=C(O)Cn1cc(NC(=O)[C@H]2CC=CCC2)cn1 38029781 FYQIQATVWHRLTC-VIFPVBQESA-N 249.270 1.263 0 40 BDAB O=C(O)N1CCC(C(=O)O)(C(F)(F)F)CC1 2002109327 PVFJASGNCOMZKE-UHFFFAOYSA-N 241.165 1.394 0 40 BDAB C[C@@H]1CCCC[C@@H]1N(C)CCC(=O)NC(N)=O 32777669 ZHAZFLOPOPVTSD-ZJUUUORDSA-N 241.335 1.082 0 40 BDAB COC(=O)NC[C@@H](O)c1ccc2c(ccn2C)c1 245015261 LTKSURVIFDRACQ-GFCCVEGCSA-N 248.282 1.568 0 40 BDAB COc1ccc(C(=O)n2ncn(C)c2=S)cc1 32653 PSQFTNDVFLJXPV-UHFFFAOYSA-N 249.295 1.648 0 40 BDAB CC(C)(C)N1CC(Oc2cnccn2)C1 585654054 BUTIWMWDAVJQBH-UHFFFAOYSA-N 207.277 1.338 0 40 BDAB CCOC(=O)c1ccc(=O)n(C(C)C)n1 1775968227 SZGHGQAZJYQACN-UHFFFAOYSA-N 210.233 1.001 0 40 BDAB CCC[C@H](C)C(=O)N1CCC[C@H](C(=O)O)C1 20205622 QRKVSHZNNWDWGT-UWVGGRQHSA-N 227.304 1.746 0 40 BDAB C[C@H]1C[C@H](Sc2ccccn2)C(=O)O1 40477963 RPVFCVWYZRDLCL-YUMQZZPRSA-N 209.270 1.878 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)Cn2cccn2)cn1 31399039 ZFHPLYPYBLVYAM-NSHDSACASA-N 244.298 1.405 0 40 BDAB O=C(O)CCCCNC(=O)[C@H]1C[C@H]2CC[C@H]1C2 101095056 VKWBVCPTJPVHFC-DCAQKATOSA-N 239.315 1.794 0 40 BDAB CN(CCO)C(=O)c1cccc(Cl)c1 32012866 OWZYTYVQOOLUEQ-UHFFFAOYSA-N 213.664 1.404 0 40 BDAB Cc1cccc(C)c1NC(=O)N1CCNC1=O 43522 RBPXJZTYMPKIFO-UHFFFAOYSA-N 233.271 1.861 0 40 BDAB COc1ccc(Cn2nnnc2C)cc1 52633 JPXMWPSETLFQAC-UHFFFAOYSA-N 204.233 1.038 0 40 BDAB COC(=O)c1cc(-c2ccccn2)no1 266344 NIHRCQLPMGDVIP-UHFFFAOYSA-N 204.185 1.523 0 40 BDAB C[C@@H]1CC[C@@H](C(N)=O)CN1CCc1ccncc1 69771949 ZKWVYCKUMQPJEW-DGCLKSJQSA-N 247.342 1.210 0 40 BDAB C/C=C/[C@H](C)C1(C(C)C)C(=O)NC(=O)NC1=O 1714810 PJSDNMFLJOJTPY-GJIOHYHPSA-N 238.287 1.207 0 40 BDAB C[C@@H]1CC(OS(=O)(=O)O)C[C@H](C)C1 2166939 NLZXYVZEEQNJLB-DHBOJHSNSA-N 208.279 1.631 0 40 BDAB O=C1NC(=O)C(Sc2ccccc2)=C1Cl 3130221 UWDLKNKIQNEYBF-UHFFFAOYSA-N 239.683 1.886 0 40 BDAB COc1cc(C)c(C)cc1C[C@H](N)C(=O)O 3679881 QZIUQBIABLBXMY-JTQLQIEISA-N 223.272 1.266 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccccc1Cl 6567713 HSAIZKCQBWCNNP-VMPITWQZSA-N 238.699 1.685 0 40 BDAB COC(=O)[C@@H](C)N1CCc2ccccc2C1 37187913 TXWIBOZDZCOFBL-SNVBAGLBSA-N 219.284 1.606 0 40 BDAB O=C1N(CC2CCC2)CCC[C@@]12CCNC2 72146299 BUCXNTUGTPJHFZ-ZDUSSCGKSA-N 222.332 1.389 0 40 BDAB O=C(CCc1ccccc1O)N1CCOCC1 32900961 DKTNDGWLNLIJBI-UHFFFAOYSA-N 235.283 1.184 0 40 BDAB COC(=O)c1cc(F)nc(Br)c1 47202524 NSBCDAOTMXXBNC-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB in-vitro Nc1cccc(Oc2ccc3nncn3n2)c1 61714974 RISGMEWMPZNHHL-UHFFFAOYSA-N 227.227 1.499 0 40 BDAB C[C@H](Cc1ccccc1)NCCN1CCOCC1 33852250 ISEKMORYCCULAL-CQSZACIVSA-N 248.370 1.539 0 40 BDAB in-man CC(C)Cc1cc(C(=O)O)nc2[nH][nH]c(=O)c12 100476379 UWPMSBSNLHBVEF-UHFFFAOYSA-N 235.243 1.148 0 40 BDAB COC(=O)c1ccccc1O[C@H]1CCNC1 42775644 FGPWIMFJOVNOGZ-VIFPVBQESA-N 221.256 1.214 0 40 BDAB O=C(Cn1nnc2ccccc21)c1ccc[nH]1 24014419 HAGXRADBCFDIPR-UHFFFAOYSA-N 226.239 1.642 0 40 BDAB O=C1CCn2ncc(-c3ccccc3)c2N1 1396355 WUSBRVHIYOCSKN-UHFFFAOYSA-N 213.240 1.892 0 40 BDAB CCN(CC)C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C 34926441 SVBVVSCJEKVQRD-JGVFFNPUSA-N 213.277 1.212 0 40 BDAB CCc1ccc(C2=NO[C@@H](C(=O)O)C2)cc1 20594061 SPIGEIOBNWUCBH-LLVKDONJSA-N 219.240 1.827 0 40 BDAB CCNC(=S)N1CCC(C(=O)OCC)CC1 28580068 AAKDSFNIVOCBBF-UHFFFAOYSA-N 244.360 1.156 0 40 BDAB CNC(=O)[C@@H](NC(=O)NC(C)C)c1ccccc1 58168151 SZIMDPKEYGFTNM-NSHDSACASA-N 249.314 1.181 0 40 BDAB CC(C)C1CCC(C)(OC[C@@H](O)CO)CC1 113168244 DISYHRKLFBBFAS-CPCZMJQVSA-N 230.348 1.961 0 40 BDAB CN(C)c1ccc(C(=O)CCC(=O)O)cc1 36203146 XRHMQQAOIJFEFL-UHFFFAOYSA-N 221.256 1.800 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)c2cc(F)ccc21 62712423 RHXNAIJZIQATLN-QMMMGPOBSA-N 223.203 1.360 0 40 BDAB C[C@]12CC(=O)N[C@@H]1N=C(c1ccccc1O)C2 4108648 QUGAYZSPDUEXDT-STQMWFEESA-N 230.267 1.437 0 40 BDAB CCOCCN1CCN(CC2CCCC2)CC1 69656064 GRPICPYFCMZRBQ-UHFFFAOYSA-N 240.391 1.831 0 40 BDAB Cc1nn(-c2ccccn2)c(N)c1N=O 5339315 JOLLFDPWPMEVAV-UHFFFAOYSA-N 203.205 1.556 0 40 BDAB O=C(O)c1cncnc1-c1ccccc1 82531310 PDTTUTBMTVDZKV-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB in-vitro OC[C@H]1COc2ccc(Br)cc2O1 4769561 FJGPKNZNSQTEAL-ZETCQYMHSA-N 245.072 1.581 0 40 BDAB O=C(NCc1ccc(F)cc1)N1CCOCC1 6829083 GJDICAPKVDEHJF-UHFFFAOYSA-N 238.262 1.368 0 40 BDAB CN(Cc1nncn1C)OCc1ccccc1 90582570 FZJQCGSKGQYRME-UHFFFAOYSA-N 232.287 1.379 0 40 BDAB CC[C@@H](C)NC(=O)N[C@H](CCSC)C(=O)O 15996184 MNNVREBBUWVNQK-HTQZYQBOSA-N 248.348 1.290 0 40 BDAB C[C@@H](C(=O)O)N(C)C(=O)[C@@H]1Cc2ccccc21 90983171 AFYOLQFQZCPNPH-GZMMTYOYSA-N 233.267 1.258 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)C[C@@H]1C=CCC1 19506061 MUWBJXZEXGIYJD-MNOVXSKESA-N 237.299 1.808 0 40 BDAB CCc1ncnc(NCc2ncc[nH]2)c1F 96492823 FBJONBGSJUBZQJ-UHFFFAOYSA-N 221.239 1.513 0 40 BDAB CCOC(=O)Cc1nc(COC)oc1C1CC1 72233428 RWGIZUKGLUOFMB-UHFFFAOYSA-N 239.271 1.804 0 40 BDAB Cc1ccc2cc(C(=O)N[C@@H](C)CO)[nH]c2c1 97202285 QSUTURCROQWGJP-VIFPVBQESA-N 232.283 1.587 0 40 BDAB CO[C@H](C)C(=O)N[C@@H](C)COCC(C)C 84544393 RQHZLGYRPFZUOD-VHSXEESVSA-N 217.309 1.199 0 40 BDAB NC(=O)Cc1ccccc1OC[C@H]1CCOC1 95442495 YJRNQAOIIUZGON-JTQLQIEISA-N 235.283 1.130 0 40 BDAB NC(=O)c1ccnc(NC2CC=CC2)c1 95413916 NDEZMUYBKJXUGJ-UHFFFAOYSA-N 203.245 1.311 0 40 BDAB CCS(=O)(=O)NCC1(CCOC)CCCC1 89274437 XDMAATVHDDTMCX-UHFFFAOYSA-N 249.376 1.523 0 40 BDAB CN1CC[C@H](Oc2cccc(F)c2)C1=O 75496574 JWLJWMCLUCDWSD-JTQLQIEISA-N 209.220 1.435 0 40 BDAB CC[C@H](C)[C@@H](N)CN1CCN(C(C)C)CC1 36190183 DDZMFNXEGLFZQJ-STQMWFEESA-N 227.396 1.386 0 40 BDAB COc1ccc(N)c(CN2CCCC2=O)c1 34925091 MMAXMEZONUSHCU-UHFFFAOYSA-N 220.272 1.400 0 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129129482 GBCVDIVUYHQQFZ-UHFFFAOYSA-N 225.255 1.736 0 40 BDAB Cc1cc([C@H](C)O)cnc1N1CCN(C)CC1 72222560 KNXNQCRDKXFHLW-NSHDSACASA-N 235.331 1.195 0 40 BDAB O=C1C[C@@]2(C[C@H]3CC[C@@H]2N3)Oc2ccccc21 72398202 CFFZNYKUCHNBJR-BIGNPOOSSA-N 229.279 1.915 0 40 BDAB OCc1ccc(C(F)(F)F)cc1CO 39252590 ZWHSPYOVDQUBRW-UHFFFAOYSA-N 206.163 1.690 0 40 BDAB CN1CCC[C@@H](c2ccc(N(C)C)cn2)C1 72381235 HAMYRKUTYKMWNY-LLVKDONJSA-N 219.332 1.957 0 40 BDAB Cc1cc(=O)cc([C@H]2CN(C(C)C)CCO2)[nH]1 72356981 BVRFAIHUNVDXBR-CYBMUJFWSA-N 236.315 1.465 0 40 BDAB CCOC(OCC)C1(S(C)(=O)=O)CCC1 217742630 KHRABCQOQRBBAV-UHFFFAOYSA-N 236.333 1.353 0 40 BDAB c1cnc(C2CCN(c3cncnc3)CC2)cn1 72381954 WASSQBUCCOZXSD-UHFFFAOYSA-N 241.298 1.651 0 40 BDAB O=C1Nc2c(ccc(Cl)c2Cl)[C@H]1O 42041534 AUJFLDIJFALDMP-SSDOTTSWSA-N 218.039 1.979 0 40 BDAB CCc1c(Cl)ncnc1SCC(=O)O 226100231 SWGIXCSRLSEFRF-UHFFFAOYSA-N 232.692 1.869 0 40 BDAB CCCOCc1cc(C(=O)NC)ccc1OC 224409583 ZIEWPLQMHJOXMO-UHFFFAOYSA-N 237.299 1.981 0 40 BDAB COC(=O)CC(=O)c1ccc2c(c1)ncn2C 48622888 ACQRVOCXFLALNJ-UHFFFAOYSA-N 232.239 1.319 0 40 BDAB O=C([C@@H]1CCCO1)N1C[C@@H]2CCCC[C@H]2C1 89818819 GOICFILHBGHJEN-SRVKXCTJSA-N 223.316 1.814 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1cnc(C2CC2)nc1 89922012 SMMCTVBZFTUCPY-GMSGAONNSA-N 217.272 1.949 0 40 BDAB C[C@@H](O)[C@H]1COCCN1C(=O)OC(C)(C)C 198509750 QEHPTNBZJUDZGO-RKDXNWHRSA-N 231.292 1.003 0 40 BDAB O=c1[nH]ccc2[nH]c(Br)cc12 82372147 IVUSMZVFYQMBLC-UHFFFAOYSA-N 213.034 1.619 0 40 BDAB CCOC(=O)[C@@H](C(C)=O)c1cc(Cl)ncn1 225828681 APXFHMKPTCODAC-VIFPVBQESA-N 242.662 1.366 0 40 BDAB CN(C)C(=O)c1ccc([C@H]2CCNC2)cc1 49582242 JLJOIJXCDPHOAY-LBPRGKRZSA-N 218.300 1.465 0 40 BDAB CCCNC(=O)c1ccc(NC)c(N)c1 225405012 ICCKPKTYXVTEOD-UHFFFAOYSA-N 207.277 1.450 0 40 BDAB CCc1nc(N2CCCC2=O)sc1C(=O)O 96516549 WHQWKRDAGSRIRF-UHFFFAOYSA-N 240.284 1.531 0 40 BDAB COCCN1CC[C@H](O)[C@@H]1Cc1ccccc1 96200365 HJFFKKKKYSNFMV-KBPBESRZSA-N 235.327 1.311 0 40 BDAB CN1C(=O)[C@]2(C[C@@H]2C(=O)O)c2ccccc21 96243407 FNYFZXAOUMHOLE-PRHODGIISA-N 217.224 1.005 0 40 BDAB CNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1cccs1 96181185 JSEYCMGUVMIGOH-GMSGAONNSA-N 238.312 1.014 0 40 BDAB CCn1nc(C)c(CN(C)C[C@@H](C)N)c1C 96523916 ZIYBZYQXEVMPSZ-SECBINFHSA-N 224.352 1.299 0 40 BDAB Nc1ccc([C@H](C(=O)O)N2CCCCCC2)cn1 95371077 GEZHLIOZLVJPBU-GFCCVEGCSA-N 249.314 1.666 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1cccc(C)c1 96524850 CUAMCGFUXCZKCP-ZYHUDNBSSA-N 241.356 1.818 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(OCc2ccccc2)C1 95348060 WDFHLEMSQSCONQ-SNVBAGLBSA-N 235.239 1.051 0 40 BDAB O=C(NCC1CCCCC1)N1C[C@@H]2C[C@H]1CN2 96058533 LVENLRQHEQSHHF-RYUDHWBXSA-N 237.347 1.322 0 40 BDAB CCN(C)C(=O)CCc1ccc(C(=O)O)cc1 96479768 IFPUIKDSORYBMC-UHFFFAOYSA-N 235.283 1.796 0 40 BDAB COC(=O)c1c(O)ncc2c1CCCC2 253536100 IEMDYPWXUSEJHE-UHFFFAOYSA-N 207.229 1.453 0 40 BDAB OCCN1CCC[C@H]1CCc1ccncc1 257289104 PWZGHFMXMPKTOM-ZDUSSCGKSA-N 220.316 1.471 0 40 BDAB CCN(CC)C(=O)NC[C@H](C)C[C@@H](C)O 89967707 LGNGMCGSKZEOGT-NXEZZACHSA-N 216.325 1.445 0 40 BDAB CCC[C@@H](C)NC1(CCO)CCOCC1 96494877 FQEYQWAWSQDUDZ-LLVKDONJSA-N 215.337 1.696 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(CN)C1 103617907 UOJGCKCHNCCMSV-BXKDBHETSA-N 226.320 1.592 0 40 BDAB FC1(F)CCN(CCn2nccn2)CC1 1565522264 WMYRCOARRAMAJU-UHFFFAOYSA-N 216.235 1.009 0 40 BDAB CC[C@]1(c2ccc(C)cc2)CC(=O)NC1=O 34975145 IOHDQQKVEJHTAZ-CYBMUJFWSA-N 217.268 1.689 0 40 BDAB in-vitro CCCCc1c(O)nc(S)nc1O 12437171 JWFWSXNUCDGMTO-UHFFFAOYSA-N 200.263 1.519 0 40 BDAB C[C@@H]1C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@@H]12 503863176 FSJKXTRSDQEWFT-YUTCNCBUSA-N 244.338 1.501 0 40 BDAB COc1ccc(N)cc1NC(=O)c1ccccn1 22141345 AKTHRASVOFNLKF-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CC(C)[C@H]1C(=O)NCCN1CC1CCC1 84456523 LLGSZBAWGGTUJZ-NSHDSACASA-N 210.321 1.243 0 40 BDAB Cc1cc(N2CCC(F)(F)C2)n2nccc2n1 2086934979 JXBWMMBGOKHCDB-UHFFFAOYSA-N 238.241 1.883 0 40 BDAB C1=C[C@H]2C[C@H]1C[C@@H]2CNC[C@@H]1CCCO1 100002049 GKTMCVSDINGPBO-RVMXOQNASA-N 207.317 1.967 0 40 BDAB CC[C@H](C)NC(=O)c1cccc(-n2cnnn2)c1 20721149 BXLLZCXTMSWONR-VIFPVBQESA-N 245.286 1.191 0 40 BDAB CCS(=O)(=O)Nc1ccccc1OC 245240 VHJYUXYQEDYZDR-UHFFFAOYSA-N 215.274 1.457 0 40 BDAB O=C(NC(=S)N1CCCC1)c1cccs1 309248 FKCLCCXCHAJDAV-UHFFFAOYSA-N 240.353 1.859 0 40 BDAB COc1ccc(C(=O)OCCN(C)C)cc1 322404 ZOOXXZHDUKMQAF-UHFFFAOYSA-N 223.272 1.414 0 40 BDAB C1C[C@@H](c2noc([C@H]3C[C@H]4CC[C@H]3O4)n2)CO1 101619188 DTMVLNFCRNLPQZ-DOLQZWNJSA-N 236.271 1.608 0 40 BDAB CN(Cc1ccccc1)C(=S)NC(=O)C1CC1 359044 DCLKFPFUQKDMSH-UHFFFAOYSA-N 248.351 1.930 0 40 BDAB N=C1CCCN1CC(=O)c1ccccc1 4141363 LALUEFFAHKMEHB-UHFFFAOYSA-N 202.257 1.942 0 40 BDAB CSC(=S)S[C@@H]1CCS(=O)(=O)C1 6182740 ZFUYOMPDFHPBIM-RXMQYKEDSA-N 242.412 1.555 0 40 BDAB COc1cc2[nH]c(=S)[nH]c(=O)c2cc1OC 12243755 AEUUSCYHFMYASX-UHFFFAOYSA-N 238.268 1.603 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCCNCC2)c1 52980481 BNOWWGXAPLBSFG-UHFFFAOYSA-N 236.290 1.570 0 40 BDAB O=C(Nc1ccon1)c1ccnc(Cl)c1 61685442 FRWGYCJQPCTABK-UHFFFAOYSA-N 223.619 1.975 0 40 BDAB C1CCC(CNCCN2CCNCC2)CC1 22937330 DOSJPSVTAXCTJO-UHFFFAOYSA-N 225.380 1.062 0 40 BDAB COC(=O)CN(C)[C@@H]1CCc2ccccc21 42643873 AQPPLEVCNSGEFW-GFCCVEGCSA-N 219.284 1.779 0 40 BDAB C[C@H](NC(=S)NC(C)(C)C)[C@H]1CCCO1 54926857 GNYVSVRAPKDACY-DTWKUNHWSA-N 230.377 1.817 0 40 BDAB C/C=C/C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 105871483 BZMGRLLUINPBSQ-MPJRPATESA-N 246.266 1.921 0 40 BDAB C/C(=C\C(=O)N1C[C@H](C)OC[C@H]1C)C1CC1 55258705 ZUEXESBBLNNQNI-FSZCPTMNSA-N 223.316 1.979 0 40 BDAB CC(=O)[C@H](C)Oc1ncn(-c2ccccc2)n1 1389312 FSABQBGTWDOGDY-JTQLQIEISA-N 231.255 1.624 0 40 BDAB CNC(=O)[C@@H](C)Oc1ccccc1C=O 20306854 UTZBMKXRJJFWJG-MRVPVSSYSA-N 207.229 1.012 0 40 BDAB CC[C@H](C)[C@H](N)CN1CCN(CC(C)C)CC1 55083661 VAHUKHUVWIYUCA-UONOGXRCSA-N 241.423 1.633 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 35570878 IPLCSDCAWNDONJ-JGVFFNPUSA-N 229.276 1.574 0 40 BDAB in-vitro CCN1CCC[C@@H]1CNC(=O)c1ccco1 44893788 SZSMBTTUJZGJON-SNVBAGLBSA-N 222.288 1.494 0 40 BDAB Cc1cc(NCc2cccn2C)nn1C 20351653 VZDUZHHHDIINSQ-UHFFFAOYSA-N 204.277 1.679 0 40 BDAB CC(C)CNC(=O)c1ccnc(-n2ccnc2)c1 48313464 MMCDHRXYIVWRDQ-UHFFFAOYSA-N 244.298 1.653 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](CN)C2)ccc1F 63058174 SLNBZUMPLCJKRQ-SNVBAGLBSA-N 236.290 1.555 0 40 BDAB C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O 13691930 ANBJCADBLUSPPW-QMMMGPOBSA-N 234.255 1.232 0 40 BDAB CCCC(=O)[C@H]1C(=O)CC(C)(C)[C@H]1C(=O)OC 39404816 MBSIMLSUBVYWFJ-WDEREUQCSA-N 240.299 1.760 0 40 BDAB CC[C@@H]1CC[C@H](N[C@@H]2CCCNC2=O)C1 70643917 RAFJKSXQFOUAIH-OUAUKWLOSA-N 210.321 1.433 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cccnc1Cl 6330388 QHAIHCMNTWQEDX-QMMMGPOBSA-N 240.690 1.644 0 40 BDAB Cc1ccc(N2C(=O)C[C@@]3(CCN=N3)C2=O)cc1 4664509 BFLMDTRJPDNZNY-ZDUSSCGKSA-N 243.266 1.853 0 40 BDAB C[C@@H](NC(=O)C1(C(=O)O)CC1)c1nccs1 70734442 RYKBDGSCTUCMRO-ZCFIWIBFSA-N 240.284 1.185 0 40 BDAB CCCN1C(=O)N/C(=C/c2ccoc2)C1=O 409239804 FFNQQXILBUYCKQ-RMKNXTFCSA-N 220.228 1.582 0 40 BDAB CCNC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 26475245 QUIJHCRXBYRZML-GUBZILKMSA-N 240.303 1.434 0 40 BDAB CNc1cc([C@@H]2CCCCN2)nc(C)n1 19686824 KVXFJCZBCLRUGM-VIFPVBQESA-N 206.293 1.641 0 40 BDAB CCOC(=O)c1noc(CC(C)(C)C)n1 71047621 DTOCOFULCBOYEZ-UHFFFAOYSA-N 212.249 1.835 0 40 BDAB CC(C)(C)N[C@@H]1COC2(CCNCC2)C1 306136803 QDVHBFBEYBZHFS-JTQLQIEISA-N 212.337 1.286 0 40 BDAB CCn1ncc2c1CCC[C@@H]2NCc1ncc[nH]1 72298414 VKYIGQQVESFFMQ-NSHDSACASA-N 245.330 1.793 0 40 BDAB CCN1CCC(NCc2ccccn2)CC1 19956983 TXBULJOMSCUYSB-UHFFFAOYSA-N 219.332 1.656 0 40 BDAB Cn1cc([C@H]2OCC[C@H]2CNCC2CC2)cn1 95402029 ATMXUXSTBKTZST-AAEUAGOBSA-N 235.331 1.497 0 40 BDAB CN(OCc1ccccc1)S(C)(=O)=O 95465309 CPCDWAOHBSCGGA-UHFFFAOYSA-N 215.274 1.010 0 40 BDAB OC[C@@H](Nc1ncccn1)C1CCCCC1 75066263 LBGRPNJLWHZGDI-LLVKDONJSA-N 221.304 1.830 0 40 BDAB Cc1nn(C(C)C)cc1-c1nnc(N)s1 408717751 SCQVNUGYKKEMLQ-UHFFFAOYSA-N 223.305 1.873 0 40 BDAB CCn1nc(C(=O)Nc2ccc(F)cc2)cc1N 408715680 CKGAMJFAYQDMBU-UHFFFAOYSA-N 248.261 1.877 0 40 BDAB CC(=O)N[C@H](C(=O)N1CCCC[C@H]1C)C(C)C 33028670 ABKLJTDTLCDEEK-PWSUYJOCSA-N 240.347 1.548 0 40 BDAB CC(C)CCN1C[C@@H]2C[C@H](CN[C@H]2C)C1 216534121 ASNWQCZZCXAZLN-XQQFMLRXSA-N 210.365 1.962 0 40 BDAB C[C@H]1CNCCN1Cc1ccc(C(=O)O)cc1 39952802 UQUSTARIVUXOSN-JTQLQIEISA-N 234.299 1.179 0 40 BDAB CC(C)N(Cc1cccnc1)C(=O)[C@H](C)N 37822192 QJOFGALYODWVAX-JTQLQIEISA-N 221.304 1.166 0 40 BDAB Cc1cc(NC(=O)C(=O)O)n(-c2ccccc2)n1 33569911 QEAFLVZAFBPDCL-UHFFFAOYSA-N 245.238 1.204 0 40 BDAB O=C(O)[C@@H]1C[C@H]1c1ccc2c(c1)CCO2 37380986 CRXSXVJDTKEBKS-VHSXEESVSA-N 204.225 1.810 0 40 BDAB Cc1nnnn1Cc1cnc(Cl)c(F)c1 521395306 ZJNAUBQWGBYCJA-UHFFFAOYSA-N 227.630 1.217 0 40 BDAB Cc1nn(C)c(C)c1CN1C[C@@H](C)[C@@H]1C 521394287 ZQMMMENRIXSWFQ-SCZZXKLOSA-N 207.321 1.877 0 40 BDAB Cn1cc(N2CCC[C@@H](c3cnccn3)C2)cn1 72357305 XUECNZXBDYXQKG-LLVKDONJSA-N 243.314 1.594 0 40 BDAB Cc1ccccc1-c1nnc(SCCN)[nH]1 224979775 BCXWRWGZZJBNFW-UHFFFAOYSA-N 234.328 1.831 0 40 BDAB CC(=O)Nc1cc(Br)ccc1N 82295788 MQINAJPJOKVCDZ-UHFFFAOYSA-N 229.077 1.990 0 40 BDAB Nc1cnn(CCOc2ccccc2)c1 43458171 CBKBUFWPBMRBBI-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB CN(CC1CCOCC1)C(=O)[C@@H]1CCCCN1 42783720 DJZGMOBGCBETFO-LBPRGKRZSA-N 240.347 1.014 0 40 BDAB C[C@H]1[C@H](O)CCN1C(=O)OC(C)(C)C 82382155 RLHMCXQTIPFLRQ-JGVFFNPUSA-N 201.266 1.377 0 40 BDAB CC(C)Cn1cc(C(=O)O)c(Br)n1 85392313 RCGWWOBECBHAGP-UHFFFAOYSA-N 247.092 2.000 0 40 BDAB CN1C[C@H](CN)[C@H](c2ccc(Cl)cc2)C1 83046963 WZBGXWRNEQOOCJ-JQWIXIFHSA-N 224.735 1.944 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1ccc(C)cc1 96525978 DDMKFWWJCORITA-MNOVXSKESA-N 204.273 1.226 0 40 BDAB CN1CCCC[C@]12CCN(c1nncs1)C2 96203131 ZIZDXTNIGLGMGR-LLVKDONJSA-N 238.360 1.603 0 40 BDAB CC(C)N1CC(=O)N(CC2(C)CCC2)C1=O 334551727 VAFLHDNGBWPUNQ-UHFFFAOYSA-N 224.304 1.849 0 40 BDAB CCS(=O)(=O)[C@](C)(Cl)[C@@H](O)C1CC1 96520516 UAYZXNKSNUILCE-YUMQZZPRSA-N 226.725 1.147 0 40 BDAB NCc1csc(-c2cnn(CC3CC3)c2)n1 95093942 CRCPAPLOXWNMIW-UHFFFAOYSA-N 234.328 1.875 0 40 BDAB O=C(O)COc1ccc2c(c1)OCCCO2 98063981 MNKMAXRAIVNCOR-UHFFFAOYSA-N 224.212 1.311 0 40 BDAB Cc1ccccc1CCCn1cc(C(N)=O)cn1 96470199 PQLRCYIGQYSTID-UHFFFAOYSA-N 243.310 1.923 0 40 BDAB O=C1CCC2(CCN(C(=O)CC3CC3)CC2)N1 96075392 QLRYKCBPKYMQPS-UHFFFAOYSA-N 236.315 1.058 0 40 BDAB Cn1cc(N)c(OC2C[C@@H]3C=CC=C[C@H]3C2)n1 95836666 MUIRKOZMEFJYRD-UWVGGRQHSA-N 231.299 1.902 0 40 BDAB C[C@H]1NC(=S)N([C@H]2COc3ccccc32)C1=O 95957047 HJAGQZAKWVJXBV-APPZFPTMSA-N 248.307 1.225 0 40 BDAB NC(=O)CCCOC(=O)c1ccccc1F 96447631 YRIVMVRGWNYWME-UHFFFAOYSA-N 225.219 1.248 0 40 BDAB O=C(O)[C@@H]1C(=O)OC[C@@H]1c1cccc(F)c1 242688026 VCXNTKDQNBJBOQ-RKDXNWHRSA-N 224.187 1.167 0 40 BDAB CCc1ccsc1C(=O)NC(C)(C)C(=O)O 42411149 UDGKSQLFHMDUCE-UHFFFAOYSA-N 241.312 1.904 0 40 BDAB O=C1C=C[C@@H]2C=C(Br)C=C[C@H]2N1 584578722 DPPCZHJRHBMMSQ-HTRCEHHLSA-N 226.073 1.506 0 40 BDAB CN(C(=O)c1ccc(=O)[nH]c1)c1ccc(F)cc1 48442398 DQZAHFCIYKAPDC-UHFFFAOYSA-N 246.241 1.791 0 40 BDAB Cc1nc([C@@H]2CCOC2)sc1C(=O)O 51691237 YCYAFPPJVNYIHM-ZCFIWIBFSA-N 213.258 1.654 0 40 BDAB in-vitro O=C(NCCOCc1ccccc1)NC1CC1 96446228 LWNZEQYUGKIDFK-UHFFFAOYSA-N 234.299 1.665 0 40 BDAB Cc1ccccc1C(=O)N[C@H]1CC[C@H](C(=O)O)C1 97009369 ACDCIGNJWLEXTH-QWRGUYRKSA-N 247.294 1.978 0 40 BDAB O=C(NC1CCCCC1)N1CC(n2ccnn2)C1 585325152 VABYAFDRDAHZSW-UHFFFAOYSA-N 249.318 1.177 0 40 BDAB CCCCNC(=O)c1cn(CC)nc1N 1548919083 BYYWXYZMBRZJBC-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CN)CCC12CC2 606301566 LILIQFUOXJDQRQ-VIFPVBQESA-N 226.320 1.877 0 40 BDAB CCCOC(=O)/C=C/C(=O)OCCC 4404469 DSTWFRCNXMNXTR-AATRIKPKSA-N 200.234 1.449 0 40 BDAB COc1ccccc1/C=C/C(=O)NCCN(C)C 13673520 BRMGKGYXMGRIMQ-CMDGGOBGSA-N 248.326 1.386 0 40 BDAB O=C(O)c1cccc(NC(=S)NC2CC2)c1 13795706 MPUQYBYZWCTMHY-UHFFFAOYSA-N 236.296 1.834 0 40 BDAB C[C@@H](NCc1ccc(Cl)cc1)C(=O)O 19787712 FBMVXXOKUYWDEC-SSDOTTSWSA-N 213.664 1.903 0 40 BDAB FC(F)(F)c1ccccc1-n1cnnn1 166800090 CGUWDLYPSHBIQQ-UHFFFAOYSA-N 214.150 1.681 0 40 BDAB CC(C)c1cc(C(=O)N2CCC[C@@H]2CO)n[nH]1 153909639 WDWYKLDRBDNJNJ-SECBINFHSA-N 237.303 1.130 0 40 BDAB Fc1ccc(-c2nn[nH]n2)cc1Br 2523092 PTGKEXZJIQANKQ-UHFFFAOYSA-N 243.039 1.768 0 40 BDAB in-vitro CCCN1C(=O)COc2c(N)cccc21 15021846 TYTDRJZGEZYZOK-UHFFFAOYSA-N 206.245 1.404 0 40 BDAB O=c1[nH]c2cc(F)c(F)cc2c(=O)n1C1CC1 1775995208 ICLCATONVVTXQC-UHFFFAOYSA-N 238.193 1.303 0 40 BDAB Cc1nc(CN2C[C@H](C)S[C@@H](C)C2)no1 75891255 CKZBWLGVSLIZEJ-YUMQZZPRSA-N 227.333 1.704 0 40 BDAB Cn1cccc1CN[C@H]1c2ccccc2C[C@H]1O 95409668 NHUWSKOLNMMLEN-CABCVRRESA-N 242.322 1.773 0 40 BDAB Nc1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1 22176890 IGIGYPNZDJXGOS-ZDUSSCGKSA-N 245.326 1.093 0 40 BDAB N[C@@H](Cc1nccc2ccccc12)C(=O)O 6270106 ZWDBPBVURCBGEZ-JTQLQIEISA-N 216.240 1.189 0 40 BDAB CCN(CC)C(=O)Cc1ccc(NC(N)=O)cc1 40039254 JWIBNAVAZVMVKW-UHFFFAOYSA-N 249.314 1.588 0 40 BDAB NC[C@H]1CCN(C(=O)/C=C/c2ccc(F)cc2)C1 50246214 VLVGHDQONOMCST-MJRJWQSSSA-N 248.301 1.646 0 40 BDAB COc1cc(OC)c2cc3c(cc2n1)OCO3 384421 UGVKETGFTBJIMU-UHFFFAOYSA-N 233.223 1.981 0 40 BDAB O=C(Nc1nncs1)c1cc(Cl)c[nH]1 21215075 GOSJXMHVTVHVJQ-UHFFFAOYSA-N 228.664 1.772 0 40 BDAB [O-][n+]1cc2cccc[n+]2cc1-c1ccccc1 1564551 FIDAHXNHHWDIEC-UHFFFAOYSA-N 223.255 1.726 0 40 BDAB CCOC(=O)C[C@@H]1C(=O)Oc2ccc(O)cc21 1673666 KGRUMPKMFFIJIQ-VIFPVBQESA-N 236.223 1.348 0 40 BDAB CCN(CCO)C(=O)Nc1cccc(OC)c1 41065133 VYAZGTSIIXOBOX-UHFFFAOYSA-N 238.287 1.541 0 40 BDAB Cc1nnc(SCc2ccccn2)n1C 4922068 YFEBAMIUYLWTHV-UHFFFAOYSA-N 220.301 1.811 0 40 BDAB O=C1NC2=NO[C@@H](c3ccccc3)[C@H]2S1 6864531 UUOBCOICQZCAPJ-JGVFFNPUSA-N 220.253 1.896 0 40 BDAB C[C@@H]1CNCCN1Cc1cccc(F)c1 54373163 PFXPZPWTKJJHCC-SNVBAGLBSA-N 208.280 1.619 0 40 BDAB Cc1ccc(CNC(=O)Nc2cn[nH]c2)cn1 46871713 JQAQLUQJULSWQH-UHFFFAOYSA-N 231.259 1.435 0 40 BDAB CCN(Cc1ccco1)Cc1nc(C)no1 42148685 BVPBABISJADTLW-UHFFFAOYSA-N 221.260 1.993 0 40 BDAB c1ccc2c(c1)CC[C@H]2N1CCNCC1 22798687 PWOUAMWQYHOLIB-CYBMUJFWSA-N 202.301 1.579 0 40 BDAB in-vitro Cn1ccc(C(=O)N2CCCCCC2)n1 2807327 YTEOTXCKSHGGGP-UHFFFAOYSA-N 207.277 1.436 0 40 BDAB O=C1CCC(=O)C1C(=O)Cc1ccccc1 100675853 QUGFYVBQHOVRAZ-UHFFFAOYSA-N 216.236 1.346 0 40 BDAB N[C@@H]1CCCc2nc(-c3ccncc3)ncc21 50094075 NOBGUWOTCAIRIA-LLVKDONJSA-N 226.283 1.875 0 40 BDAB O=C(NC1CCC(C(=O)O)CC1)c1ccc[nH]1 37561189 VBSPASUYCQXFRF-UHFFFAOYSA-N 236.271 1.388 0 40 BDAB O=C(O)[C@H]1CSC(c2cccs2)=N1 3029765 QFZARYOISNFWSM-RXMQYKEDSA-N 213.283 1.695 0 40 BDAB CC(C)OCCN1CCCC[C@H]1[C@H](C)O 106669749 JEUAUMTTZSWWEY-RYUDHWBXSA-N 215.337 1.647 0 40 BDAB C[C@H]1CNCCN1C(=O)c1cc(F)cc(F)c1 54369817 GBCJXXGBRATULZ-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB CCOc1ccc(-n2ncc(C(=O)O)c2C)nn1 12505391 LVJCQHONUGHDDT-UHFFFAOYSA-N 248.242 1.068 0 40 BDAB CSc1ncc(C(=O)O)c(N2CCCC2)n1 20385456 IYHMAJICKAGDRU-UHFFFAOYSA-N 239.300 1.497 0 40 BDAB COCCOc1cc(Cl)ccc1N 51608959 NINBFZYATKMZGB-UHFFFAOYSA-N 201.653 1.947 0 40 BDAB Cc1cn2cccc(OCC(=O)O)c2n1 57833046 DTGGKOLFPNQAIC-UHFFFAOYSA-N 206.201 1.106 0 40 BDAB O=C(N[C@@H]1C[C@@H]2CNC[C@@H]2C1)c1ccc(F)cc1 107746044 UCODSSTYGDAZOR-PTEHBNRSSA-N 248.301 1.554 0 40 BDAB COc1ccc2c(c1)C[C@H](CCCO)C(=O)N2 64874345 OEWAHPAISGTSEV-VIFPVBQESA-N 235.283 1.579 0 40 BDAB CC(C)[S@@](=O)c1ccc(C(=O)O)cc1 37855758 RKAJHDSVSASBOZ-AWEZNQCLSA-N 212.270 1.901 0 40 BDAB in-vitro COC(=O)c1c(OC)cc(C(=O)O)cc1OC 64220068 OVTXMXLGPQUKGY-UHFFFAOYSA-N 240.211 1.189 0 40 BDAB C[C@@H]1CCCN(C(=O)C2CCCC2)[C@@H]1CN 69726116 OFDJKRXKBJGAKI-ZYHUDNBSSA-N 224.348 1.762 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)c1ccc[nH]c1=O 44915745 DGCWTXGJVQSSOD-SECBINFHSA-N 246.266 1.329 0 40 BDAB CC(C)C(=O)NCCN1CCc2ccccc2C1 45076639 AJWBAKQVLKLTIA-UHFFFAOYSA-N 246.354 1.817 0 40 BDAB Fc1ccc(OCCNC[C@H]2CCCO2)cc1 2295773 VSLJXYWRWNUHAX-CYBMUJFWSA-N 239.290 1.973 0 40 BDAB CC(C)[C@H](N)CN(C)CCc1ccccn1 20074313 OVVFIILUGDNMOB-CYBMUJFWSA-N 221.348 1.539 0 40 BDAB CC(C)(C(=O)O)c1ccc2c(c1)OCCO2 37934486 CPIAGHCCEIMGAL-UHFFFAOYSA-N 222.240 1.820 0 40 BDAB in-vitro Cc1cccc(/C=C/C(=O)NCC(=O)N(C)C)c1 8359366 WNDCVBFALXLNGR-BQYQJAHWSA-N 246.310 1.213 0 40 BDAB Cc1ccc(Cl)cc1S(=O)(=O)N(C)C 70226305 CRRKMBPWCSXDGH-UHFFFAOYSA-N 233.720 1.899 0 40 BDAB O=C(NCc1ccco1)Nc1cccnc1 4123298 MKLSRJBTULXESN-UHFFFAOYSA-N 217.228 1.996 0 40 BDAB CNC(=S)N(C)CCCc1ccco1 13691587 PQWWSXQXEIEVMG-UHFFFAOYSA-N 212.318 1.648 0 40 BDAB NC[C@]1(CC(=O)O)CCCc2ccccc21 13649812 OSLWUOYANJTJQX-CYBMUJFWSA-N 219.284 1.694 0 40 BDAB CCCn1c(=O)n(CC(=O)O)c2ccccc21 4219181 VISFDJKXMSXFIR-UHFFFAOYSA-N 234.255 1.298 0 40 BDAB CCCc1nc(CN2CC(n3cccn3)C2)no1 69625603 LZKPZQXSIDLXQM-UHFFFAOYSA-N 247.302 1.276 0 40 BDAB CC(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 6654367 XOHFBIUUEACWRM-UHFFFAOYSA-N 245.637 1.981 0 40 BDAB Cc1ccc(C)c(CN(CC(N)=O)C(C)C)c1 7443064 COCASRKFIINZNS-UHFFFAOYSA-N 234.343 1.999 0 40 BDAB O=c1oc2ccccc2n1CN1CCCC1 9885652 JMURFBHDYYDBEC-UHFFFAOYSA-N 218.256 1.648 0 40 BDAB CN(C(=O)[C@H](N)c1ccccc1)C1CC1 87297977 LAHNUGWJJBCUNK-LLVKDONJSA-N 204.273 1.307 0 40 BDAB CC(C)c1nsc(N2CCOC[C@H]2C)n1 89941377 PHKKDGZMNBFOGA-MRVPVSSYSA-N 227.333 1.887 0 40 BDAB COc1ccc(F)cc1CS[C@@H](C)C(N)=O 96403365 MJXGKBHBIRRRRG-ZETCQYMHSA-N 243.303 1.941 0 40 BDAB CCOC(=O)[C@](C)(NC(=O)[C@H]1C[C@@H]1C)C(C)C 72290144 LESZNAAFVTXFMM-OUJBWJOFSA-N 241.331 1.736 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](CO)C1 72267103 JOKNUZASZUDOEI-DTWKUNHWSA-N 233.283 1.574 0 40 BDAB C[C@H](O)[C@H](C)S(=O)(=O)Cc1ccc(F)cc1 78831507 RBKRBXWPVVIRRS-IUCAKERBSA-N 246.303 1.510 0 40 BDAB Cc1ccc(NC(N)=O)cc1O[C@H]1CCOC1 95964210 OJHVWLWZZCFLRW-JTQLQIEISA-N 236.271 1.653 0 40 BDAB Nc1ccc2nnc(C3CCOCC3)n2c1 61673897 PPKSTPFWDGAOPD-UHFFFAOYSA-N 218.260 1.206 0 40 BDAB NC(=O)[C@H](N)c1ccc(C(F)(F)F)cc1 37460199 GQYJFMBVKKVYEU-SSDOTTSWSA-N 218.178 1.191 0 40 BDAB COC(=O)c1cc(Cn2ccnn2)c(C)s1 128067863 KMFYKYYWEUAWHW-UHFFFAOYSA-N 237.284 1.483 0 40 BDAB O[C@@H](c1cc(F)ccc1F)C1CCNCC1 36161933 GVXVUILANINSPW-GFCCVEGCSA-N 227.254 1.998 0 40 BDAB C=CC(=O)N[C@@H](C)CN1CCC[C@@H](C)C1 521396817 MUYBHWSCSGQFBA-MNOVXSKESA-N 210.321 1.409 0 40 BDAB C[C@H](NC(=O)c1ccccn1)[C@H]1CCCCN1 521398762 KIIYYEIZGLYRJE-WDEREUQCSA-N 233.315 1.342 0 40 BDAB O=C(O)c1cncn1Cc1ccncc1 75518652 WLWGEDUFVNVEOK-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB CC1(C)[C@]2(C(=O)O)CC[C@]1(C)[C@H]2C(=O)O 218260861 VBJQVDLAQWAGAK-DIMCTHFVSA-N 212.245 1.598 0 40 BDAB CN1N[C@](C)(c2ccccc2)NC1=S 33824388 TYCXOQBWCRCJMW-SNVBAGLBSA-N 207.302 1.184 0 40 BDAB CC(C)Cn1nnc2c1C[C@@H](C(=O)O)CC2 536948764 REGDFICWYLWJDF-QMMMGPOBSA-N 223.276 1.124 0 40 BDAB Nc1ccc(C(=O)NCCC(=O)O)c(Cl)c1 36047761 HYKDWQHRQYSVTB-UHFFFAOYSA-N 242.662 1.127 0 40 BDAB CN1CCC2(CC1)C(=O)Nc1ccc(F)cc12 79032873 NDKOLCXOWQSTLS-UHFFFAOYSA-N 234.274 1.741 0 40 BDAB Clc1ccc2nnc([C@H]3CCCN3)n2n1 216070601 ZAVFONHEHZEMDJ-ZCFIWIBFSA-N 223.667 1.202 0 40 BDAB Cc1ccc(CNC(=O)C2CCC2)n1C 33019711 YANCJOATWLUCNK-UHFFFAOYSA-N 206.289 1.750 0 40 BDAB CC(C)OC(=O)[C@H](C)Oc1cccc(N)c1 31896976 NIYYJEPHZBSLFR-VIFPVBQESA-N 223.272 1.988 0 40 BDAB N[C@H]1c2cc(Br)ccc2C[C@@H]1O 39941416 BCTITPKCHCGPPC-IUCAKERBSA-N 228.089 1.366 0 40 BDAB OCc1cc([C@@H]2CCCCN2CC2CC2)n[nH]1 72383317 IVQBZXNTZNPPCY-ZDUSSCGKSA-N 235.331 1.839 0 40 BDAB c1cnc(C[C@H]2CCN(c3cnccn3)C2)nc1 72381662 KQXNNMNXIOLABG-LLVKDONJSA-N 241.298 1.336 0 40 BDAB O=C(O)c1ncccc1OCC1CCC1 83837930 WIOXDRHDAVYXIQ-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB Cc1cc2c(c(=O)[nH]1)[C@@H](C(C)C)CC(=O)O2 85876837 GLPIGKXGBNJRQH-MRVPVSSYSA-N 221.256 1.732 0 40 BDAB biogenic O=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 45930330 NUPJAARWSKKWBR-UHFFFAOYSA-N 239.296 1.284 0 40 BDAB Cc1cc2nc(C(=O)O)c(=O)n(C)c2cc1C 45796192 HSXBRGNJMILINR-UHFFFAOYSA-N 232.239 1.249 0 40 BDAB NC[C@@H](c1cccc(F)c1)n1cccn1 42973122 CRBPBKRNNJRLEC-NSHDSACASA-N 205.236 1.570 0 40 BDAB CCOCn1cnc2sccc2c1=O 195562297 BAVQCFCTDNEELQ-UHFFFAOYSA-N 210.258 1.452 0 40 BDAB CCOC(=O)n1[nH]c(=O)c2ccc(Cl)cc21 95757658 IECBZHJWTYEIPN-UHFFFAOYSA-N 240.646 1.988 0 40 BDAB CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1 96838262 VXBWIFKSEMEWIV-UHFFFAOYSA-N 214.228 1.676 0 40 BDAB O=C(O)[C@H]1[C@@H](c2cncnc2)C1(Cl)Cl 96529765 LXWZBDLMZJPJHT-PHDIDXHHSA-N 233.054 1.449 0 40 BDAB Cc1cccnc1Nc1ncnc2c1cnn2C 96361327 IYUGAAWNKPNRGU-UHFFFAOYSA-N 240.270 1.810 0 40 BDAB O=C(CC1CC1)N1CCC2(CC1)COC2 96051246 BLNCDPALJKNLFX-UHFFFAOYSA-N 209.289 1.426 0 40 BDAB CCN[C@@H]1C(C)=N[C@@H]2C[C@H](C(=O)OC)CC[C@H]12 247963397 PLYJHDWWKOTOCG-WRWGMCAJSA-N 238.331 1.397 0 40 BDAB OCC[C@@H](O)c1ccn(CC2CCC2)n1 252492305 MIDSQKNXBCSDQI-LLVKDONJSA-N 210.277 1.099 0 40 BDAB Cc1ccc2c(c1)[C@H](NC(=O)[C@H](C)O)[C@H](C)C2 253370676 UPCFZFQMNOYJDF-GBIKHYSHSA-N 233.311 1.725 0 40 BDAB Cc1cncc([C@H](C)O[C@H]2CCNC2)c1 252487779 IBNMJHOPSUSNPQ-JQWIXIFHSA-N 206.289 1.830 0 40 BDAB COCC(=O)NC[C@H](OC)c1ccccc1C 96104903 CIFHLYQEJQVHOA-LBPRGKRZSA-N 237.299 1.445 0 40 BDAB FCCN1CCN(c2ncc(Cl)cn2)CC1 575414148 LTGNGLBRBSLHCD-UHFFFAOYSA-N 244.701 1.222 0 40 BDAB COC(=O)c1ccccc1O[C@@H](C)C(=O)OC 142646484 PEWYUMXTTSQWTB-QMMMGPOBSA-N 238.239 1.414 0 40 BDAB Cc1nncn1-c1ccc(OCC(=O)O)cc1 43214547 XMQILBXCDMPIDK-UHFFFAOYSA-N 233.227 1.039 0 40 BDAB COc1ccc(NC(=O)N(C)C)cc1OC 1568297 BOSBXFMQAIIUDQ-UHFFFAOYSA-N 224.260 1.797 0 40 BDAB C[C@](O)(CCc1ccccc1)CNC(=O)C1CC1 62021396 YNMFOCQPZWONAQ-HNNXBMFYSA-N 247.338 1.896 0 40 BDAB Nc1cccc(N[C@@H]2CCC[C@H](O)C2)c1 694577829 PZXUJQOYJONGAX-NEPJUHHUSA-N 206.289 1.984 0 40 BDAB CC(C)[C@H](C)N[C@@H](C(N)=O)c1ccccc1 96997504 RRYQFYQGWXRKIM-CMPLNLGQSA-N 220.316 1.847 0 40 BDAB CCN(CC)C(=O)c1cn(CC(F)F)nc1N 1548919441 VSUAUOHRQMEEGF-UHFFFAOYSA-N 246.261 1.212 0 40 BDAB CC(=O)Nc1ccc(N2C(=O)CCC2=O)cc1 3084281 JOJGBBNGXJQSRM-UHFFFAOYSA-N 232.239 1.298 0 40 BDAB O=C1CCC(=O)N1Nc1nc2ccccc2s1 5605082 ZXWLRVCREQGHJT-UHFFFAOYSA-N 247.279 1.772 0 40 BDAB O=C(NCCc1cccs1)c1ccc(=O)[nH]c1 12996987 PWQXEGSVJCOTHL-UHFFFAOYSA-N 248.307 1.409 0 40 BDAB CC(=O)NC(=S)NCc1ccccc1 18019491 ULUBKYNATFLFJD-UHFFFAOYSA-N 208.286 1.197 0 40 BDAB Cc1c(C(=O)NCCc2ccncc2)cnn1C 19553468 HJDLXBQRCNAVAI-UHFFFAOYSA-N 244.298 1.096 0 40 BDAB CC(=O)Nc1cc(CCC2CCNCC2)ccn1 19695360 KGCBFOZTQXQHPR-UHFFFAOYSA-N 247.342 1.972 0 40 BDAB COC(=O)CCC(=O)Nc1ncc(C)s1 36392321 YEYKHDBKYVXRFH-UHFFFAOYSA-N 228.273 1.343 0 40 BDAB CCC1CCC(NCC(=O)N(C)C)CC1 37207459 MAMUEEZPNGMXTP-UHFFFAOYSA-N 212.337 1.633 0 40 BDAB CCc1cc(NC2CCOCC2)ncn1 40765136 FGRYJHDMXNGERU-UHFFFAOYSA-N 207.277 1.630 0 40 BDAB CC(C)N1CCC(NC(=O)c2ccoc2)CC1 32842932 AYKAFHNIBLIOLZ-UHFFFAOYSA-N 236.315 1.882 0 40 BDAB O=C(N[C@H]1COC[C@@H]1F)C1CCCC1 585298798 JVANXZXVKORPCB-IUCAKERBSA-N 201.241 1.030 0 40 BDAB CC(=O)Nc1ccc(C[C@H](C)NC(C)=O)cc1 75252418 SKXOLOWCOTYMEO-VIFPVBQESA-N 234.299 1.712 0 40 BDAB O=Cc1cn(C(=O)CCC(=O)O)c2ccccc12 13575974 DUZRDFMOULALQU-UHFFFAOYSA-N 245.234 1.959 0 40 BDAB Nc1ccc(C2CC(=O)CC(=O)C2)cc1 40447823 NERQNZIFFMRNEG-UHFFFAOYSA-N 203.241 1.675 0 40 BDAB C[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 40434400 BSAYEGDCKUEPNE-SFYZADRCSA-N 229.276 1.859 0 40 BDAB in-vitro Cc1ccc(C(=O)CCN2CCOCC2)cc1 20412978 JGGCAYFMVBIPQG-UHFFFAOYSA-N 233.311 1.900 0 40 BDAB CC(C)(C)N1C[C@@H](C(=O)N2CCCC2)CC1=O 20467919 GPZQERPTKVFQAE-JTQLQIEISA-N 238.331 1.256 0 40 BDAB CCOC(=O)Cc1csc(NC)n1 59510619 KGHXDRLQYVCIFC-UHFFFAOYSA-N 200.263 1.290 0 40 BDAB Cc1ccc(OCn2cc(N)cn2)cc1 2535048 MZRFZQVNOVSKLV-UHFFFAOYSA-N 203.245 1.810 0 40 BDAB CC(C)(C)NC(=O)[C@H]1CC(=O)N(CC2CC2)C1 46115092 JCQJKFAYDOFERZ-JTQLQIEISA-N 238.331 1.160 0 40 BDAB O=C1CC(=O)N2CCc3ccccc3[C@@H]2C1 1391593 IZBHHBGKEUWKRO-LBPRGKRZSA-N 215.252 1.475 0 40 BDAB N[C@]1(C(=O)O)Cc2cccc3cccc1c23 1675968 XLXCXVQEROQBAK-CYBMUJFWSA-N 213.236 1.635 0 40 BDAB O=C1CC[C@]23C=C[C@@]4(CCC(=O)[C@@H]4[C@H]12)O3 6293221 LXEYRUHNCGAFLD-BKUVIOGVSA-N 204.225 1.022 0 40 BDAB Cc1ccccc1-c1cc(=O)n2ncnc2[nH]1 101176291 KTPRBBHHEMVHKE-UHFFFAOYSA-N 226.239 1.393 0 40 BDAB CC1=NN(C(=O)/C=C/C(=O)O)[C@H](c2ccco2)C1 529646 LECZORFHRYQZHD-MOVJSRMASA-N 248.238 1.570 0 40 BDAB CCNC(=O)COc1cccc([C@@H](C)N)c1 22215823 MBTBZNHAURSRON-SECBINFHSA-N 222.288 1.221 0 40 BDAB in-vitro C[C@H]1CC(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C31OCCO1 101045482 HQYHVPJKYHTCFR-DWFQIMNCSA-N 220.268 1.387 0 40 BDAB CCCN1C(=O)/C(=C/c2ccco2)NC1=S 104991195 UMUSGCRMOHVNQA-CLFYSBASSA-N 236.296 1.747 0 40 BDAB COc1ccc([C@H]2CC(C(=O)O)=NO2)cc1 12398978 ICBZRFUYAIZNTN-SNVBAGLBSA-N 221.212 1.597 0 40 BDAB Nc1nnc(-c2nnc(-c3ccccc3)o2)o1 12480979 PSFDQYCVZZJBBC-UHFFFAOYSA-N 229.199 1.369 0 40 BDAB in-vitro CC[C@H](C)C(=O)N[C@@H](C)Cn1cccn1 42368553 YSBDESGXRJRPJW-UWVGGRQHSA-N 209.293 1.434 0 40 BDAB Cc1cccc(Oc2ccc3nnnn3n2)c1C 23198262 RJMFSDMLAACKFN-UHFFFAOYSA-N 241.254 1.928 0 40 BDAB Cc1cc(C)n(-c2ccc(S)nn2)n1 12505063 ZOFJPDQVHITKDR-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB COc1ccc(CC(=O)N2CCNC[C@H]2C)cc1 54369760 MNRHURYJSIMRMF-LLVKDONJSA-N 248.326 1.058 0 40 BDAB COCc1nccc([C@H]2CCCNC2)n1 47843759 YXWRDZGFETVUFZ-VIFPVBQESA-N 207.277 1.090 0 40 BDAB in-vitro Nc1cccc(OCc2ncccn2)c1 54458132 UVVGWAVJINHDHE-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C2=O 26898185 CGBZZSVXPMUYMV-YUMQZZPRSA-N 211.261 1.585 0 40 BDAB CCCN1CCc2c(sc(N)c2C(N)=O)C1 56895836 AUEVEUXXTNLXSB-UHFFFAOYSA-N 239.344 1.197 0 40 BDAB COCc1nn(C)c(N)c1-c1ccccc1 26511995 SYZPOOZBRVAHJO-UHFFFAOYSA-N 217.272 1.816 0 40 BDAB NCc1cc(-c2ccc3c(c2)OCO3)on1 26421077 NFOWSCWZZCYRON-UHFFFAOYSA-N 218.212 1.529 0 40 BDAB O=c1[nH]ncc(N[C@@H]2C[C@H]3CC[C@H]2O3)c1Cl 108104810 PTOGPLZJPWFPBI-ATRFCDNQSA-N 241.678 1.155 0 40 BDAB CN1C(=O)C[C@](C)(C(=O)O)c2ccc(F)cc21 62712436 ASXBBOBABUKKRE-LBPRGKRZSA-N 237.230 1.535 0 40 BDAB CC(C)c1noc([C@H](C)N2CCOCC2)n1 44583879 PPOGSEYDLMXMJU-VIFPVBQESA-N 225.292 1.586 0 40 BDAB O=C(Nc1cccc(F)c1F)[C@H]1CCNC1 62115534 LZULADSALBRLMX-ZETCQYMHSA-N 226.226 1.513 0 40 BDAB O=C(NCCCn1cccn1)C1CCCC1 27928600 ZOQKHENZZGBXFN-UHFFFAOYSA-N 221.304 1.580 0 40 BDAB C=CC(=O)NC1CCN(Cc2ccccc2)CC1 36334235 SPAOXUGEMDXMGZ-UHFFFAOYSA-N 244.338 1.953 0 40 BDAB Nc1cccc(CC(=O)N2CCCCC2)c1 20155025 FRRMAAGFLSUZDC-UHFFFAOYSA-N 218.300 1.824 0 40 BDAB CCOC(=O)Cc1ccc2nsnc2c1 38284124 AAZNXGHXCQJHGD-UHFFFAOYSA-N 222.269 1.797 0 40 BDAB CC(C)CNC(=O)Cc1ccc2c(c1)OCCO2 13012576 JBOFZSGHGTZWBJ-UHFFFAOYSA-N 249.310 1.773 0 40 BDAB NC(=O)CC1CCN(Cc2ccccc2)CC1 39292973 RTJSTOYFDXUSDK-UHFFFAOYSA-N 232.327 1.774 0 40 BDAB C[C@H](O)CNC(=O)Nc1ccc(Cl)cc1 6020756 XTEAOBDLYYKDDW-ZETCQYMHSA-N 228.679 1.842 0 40 BDAB O=C(O)Cc1ccc(N2CCCC2=O)cc1 4218276 FAYDWIZOVOAUPK-UHFFFAOYSA-N 219.240 1.441 0 40 BDAB in-vitro O=C(C1=COCCO1)N1CCCc2ccccc21 4275452 QMOJMRSCTFXTBT-UHFFFAOYSA-N 245.278 1.854 0 40 BDAB Cc1noc2ncc(C(=O)N3CCCC3)cc12 65399575 UPCDZXNWISSEFR-UHFFFAOYSA-N 231.255 1.767 0 40 BDAB Cc1cc(NC(=O)C2CCCCCC2)nc(=O)[nH]1 96007597 KLOPFCWPXUKUFJ-UHFFFAOYSA-N 249.314 1.987 0 40 BDAB Cc1cc2nc(NN)nc(C)c2cc1C 4702724 WPXCDBFZESVJIG-UHFFFAOYSA-N 202.261 1.841 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2ccc(C)cc2C)C1 71144047 AEMRGKCMDGIDSW-ZDUSSCGKSA-N 246.354 1.985 0 40 BDAB N=C(N)c1ncccc1Br 71186711 YLIYTHLFTOOBHR-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB O=C1CN(c2ccccc2Cl)C=NN1 20133886 OXFORQSTYOCMDB-UHFFFAOYSA-N 209.636 1.220 0 40 BDAB CC1CCC(NC(=O)C(=O)NC(C)C)CC1 408707074 GSIGZDNESMBWGX-UHFFFAOYSA-N 226.320 1.206 0 40 BDAB CC(=O)CS(=O)(=O)c1ccc(C)cc1F 67340678 VQSLGHJQXTTYNK-UHFFFAOYSA-N 230.260 1.497 0 40 BDAB Cc1ccccc1N1CCC[C@@H](N)C1=O 70061977 UDWIUYVUFJKMQK-SNVBAGLBSA-N 204.273 1.449 0 40 BDAB Cc1cc(N(C[C@@H]2CCOC2)C2CC2)ncn1 97145546 CIJFDXUVINVNGZ-NSHDSACASA-N 233.315 1.790 0 40 BDAB CN(C)C(=O)c1ccn(-c2ccc(C=O)cc2)n1 85197805 BJFLULQJPIGWED-UHFFFAOYSA-N 243.266 1.387 0 40 BDAB O=C(NCc1ccccc1F)[C@@H]1CCNC1 62112383 HDUBOHYFIDCSPN-SNVBAGLBSA-N 222.263 1.051 0 40 BDAB C[C@@H](O)CNCCNCc1ccccc1Cl 22074861 DKJPCOIANGDNMT-SNVBAGLBSA-N 242.750 1.400 0 40 BDAB Cc1cc(C(N)=O)ccc1-n1cccc1 117237098 LLVRPQSZRMFCRF-UHFFFAOYSA-N 200.241 1.885 0 40 BDAB NCc1cc(Br)cnc1Cl 63772263 ARXDICGBQGSYGZ-UHFFFAOYSA-N 221.485 1.956 0 40 BDAB COc1ccccc1CCCn1ccnn1 128058343 IKZUCMATXKWIID-UHFFFAOYSA-N 217.272 1.920 0 40 BDAB Cc1cccc(NC(=O)Cn2cncc2C)n1 528015649 WMSLCSHVTAMVGS-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB Nc1n[nH]c2nccc(C(F)(F)F)c12 71788997 AZGJPIZWFCXWJA-UHFFFAOYSA-N 202.139 1.559 0 40 BDAB CC(C)(Cc1ccc(CN)cc1)C(=O)O 1535645519 APPDNRRXUHYXPO-UHFFFAOYSA-N 207.273 1.799 0 40 BDAB CCC(=O)Nc1ccc2nc(NN)sc2c1 72229623 ZLYTWQYECZTEMG-UHFFFAOYSA-N 236.300 1.930 0 40 BDAB CC(C)N(CCN)Cc1ccc(F)cc1 32012411 WSSKKSCARMMASU-UHFFFAOYSA-N 210.296 1.995 0 40 BDAB COc1ccc(-c2ccn(CCN)n2)cc1 72206337 HVHMMUVGXOVRMW-UHFFFAOYSA-N 217.272 1.517 0 40 BDAB O=C(NC1CCCC1)c1cc(C2CC2)[nH]n1 30513345 LJBDRKSJWXKCGF-UHFFFAOYSA-N 219.288 1.960 0 40 BDAB NC[C@@H]1C[C@@]12CCOc1ccc(F)cc12 218683160 XXSNIODYNIZWCE-UFBFGSQYSA-N 207.248 1.825 0 40 BDAB CCc1nc(C[S@@](=O)c2ccoc2C)no1 189655829 AZPMALMDRKEDRQ-MRXNPFEDSA-N 240.284 1.841 0 40 BDAB C[C@@H](NC[C@@H]1CCCCN1)c1ccccn1 79438556 JXDZSPWVLSANIJ-NEPJUHHUSA-N 219.332 1.874 0 40 BDAB CCN(CC)c1cc(C2CC2)nc(N)n1 78404602 BSOPSCUZBZPJOL-UHFFFAOYSA-N 206.293 1.782 0 40 BDAB CC(C)N(C)[C@@H]1CCCC[C@@H]1NCCO 79418522 BKJJZGNQAKTVIZ-NWDGAFQWSA-N 214.353 1.220 0 40 BDAB C[C@@H]1COCCN1C(=O)CCc1ccccc1 40634073 VUJBDMOJPDLAFD-GFCCVEGCSA-N 233.311 1.867 0 40 BDAB COCCCn1cccc1[C@H]1CCCN1 225307679 IELAZZHYPLXARL-LLVKDONJSA-N 208.305 1.949 0 40 BDAB Cc1ccc(CNC(=O)c2cc(N)n[nH]2)cc1 80634663 DVFGYBVTWQBONU-UHFFFAOYSA-N 230.271 1.230 0 40 BDAB COC(=O)c1cc(CN)ccc1N1CCCC1=O 199823320 NQHPNKBEGAUQOA-UHFFFAOYSA-N 248.282 1.059 0 40 BDAB O=C1N(Cc2cccnc2)CC[C@]12CCCNC2 96224734 PNKIRYPFCHFFCU-AWEZNQCLSA-N 245.326 1.184 0 40 BDAB Cc1nnnn1C/C=C/c1ccccc1 96467729 UZCUORDKNYUMIJ-VMPITWQZSA-N 200.245 1.695 0 40 BDAB CC(=O)Nc1ccccc1NCCCO 95115817 OMJQLHQCJTXQIS-UHFFFAOYSA-N 208.261 1.439 0 40 BDAB O=C(c1ccc(O)cc1O)C(F)(F)F 96023974 YIWCFJOROQIOJT-UHFFFAOYSA-N 206.119 1.843 0 40 BDAB C[C@H]1C[C@@H](c2ccccc2F)N(CC(N)=O)C1 98015863 KHVZQBBKGZWEEO-CABZTGNLSA-N 236.290 1.694 0 40 BDAB Fc1cccnc1N[C@@H]1CO[C@@]2(CCNC2)C1 96072663 FQFHPHPQJXWYRC-CABZTGNLSA-N 237.278 1.154 0 40 BDAB C[C@@H]1NCCn2c(COc3cccnc3)cnc21 96207050 WSVRXJRDXQQRHI-JTQLQIEISA-N 244.298 1.521 0 40 BDAB CC(C)(C)OC(=O)NCCSCC(=O)O 94993276 COHMMUWUSSAZPS-UHFFFAOYSA-N 235.305 1.329 0 40 BDAB COc1cccc2c(CC(=O)O)noc12 96516585 QHNZBTSRXXFSHN-UHFFFAOYSA-N 207.185 1.464 0 40 BDAB CC(C)(C)[C@H](NCC(N)=O)c1ccccc1 54396927 VFYVUSLOCXQTDQ-GFCCVEGCSA-N 220.316 1.849 0 40 BDAB Fc1ccc(OCC2OCCO2)c(F)c1F 95733847 SPTABTZTXPEFAI-UHFFFAOYSA-N 234.173 1.856 0 40 BDAB CONC(=O)c1sc(CC(C)C)nc1C 68100512 UEVQTIKHOMHWPY-UHFFFAOYSA-N 228.317 1.941 0 40 BDAB O=c1ccnc2sc(N3CCC34CCC4)nn12 72312245 SYFXTDVGLSPODT-UHFFFAOYSA-N 248.311 1.284 0 40 BDAB CC[C@H]1CCN(C(=O)C2(CN)CCCC2)C1 97019860 JWNYKMDADUNAHQ-NSHDSACASA-N 224.348 1.764 0 40 BDAB COC(=O)[C@@H](C)Nc1cnn(-c2ccccc2)c1 82711317 BXROBQGMRGMJCH-SNVBAGLBSA-N 245.282 1.846 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@H](C)C2)c(C)n1 88059193 HSICXWLPLUSUOQ-SNVBAGLBSA-N 233.315 1.132 0 40 BDAB COC(=O)c1ccnc2c(N)cccc12 205634219 ZPAJMNYHAIROSQ-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB Cc1cncc(C(=O)Nc2nccs2)n1 1888868569 JBEYRMCRXODPSK-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB Cc1nc2ccccc2n1C(=O)/C=C/C(=O)O 1473037 JDJWRGPRGXWLBE-VOTSOKGWSA-N 230.223 1.626 0 40 BDAB COC(=O)[C@](F)(Br)C(F)(F)F 2557671 NJEAPFHUCXWTAO-GSVOUGTGSA-N 238.962 1.782 0 40 BDAB O=C(O)[C@@H]1NCc2cc(Br)ccc21 238677047 NXWYKSLJGULLOK-MRVPVSSYSA-N 242.072 1.678 0 40 BDAB CC[C@H](C)NC(=O)c1cn(CC)nc1N 1548919404 QLEUHXAALHJINR-ZETCQYMHSA-N 210.281 1.014 0 40 BDAB CCNc1nc(C(F)(F)F)nc2[nH]cnc12 4726700 GIQUWNHXATXJAX-UHFFFAOYSA-N 231.181 1.804 0 40 BDAB Cn1ccnc1N1CCN(CC(F)(F)F)CC1 266939719 QXXHDFOBOVCVTD-UHFFFAOYSA-N 248.252 1.104 0 40 BDAB CCOC(=O)C1CCN(C(=O)CC)CC1 5427890 HUBFYGRAEBSHRR-UHFFFAOYSA-N 213.277 1.198 0 40 BDAB CCn1nc(C)cc1[C@H]1CCCN1CC(=O)O 12398646 GCTHNFKZYJNYIR-SNVBAGLBSA-N 237.303 1.433 0 40 BDAB COC(=O)/C=C\c1ccc(OC)c(OC)c1 13549908 JXRYDOZRPYFBKO-ALCCZGGFSA-N 222.240 1.890 0 40 BDAB O=c1[nH]c2ccccc2nc1-n1ccnc1 16778536 QJPQZVMPAOLJNR-UHFFFAOYSA-N 212.212 1.109 0 40 BDAB Cc1cc(NC(=O)[C@H](N)Cc2ccccc2)no1 19471929 GPFUPWSZCWOUET-LLVKDONJSA-N 245.282 1.492 0 40 BDAB O=C(O)CCC(=O)O[C@@H]1C[C@@H]2CC[C@@H]1C2 169355779 JSLHQOQJMVNMBF-IWSPIJDZSA-N 212.245 1.583 0 40 BDAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(N)=O 3265545 ABFSXZAJKFKUMY-VIFPVBQESA-N 248.326 1.588 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1ccsc1 31394826 RVBZBPHVRFZKON-SECBINFHSA-N 235.312 1.763 0 40 BDAB CC1CC(N(C)C(=O)c2nc3c(o2)CCNC3)C1 2056226721 YMYMKHXHRPONKA-UHFFFAOYSA-N 249.314 1.191 0 40 BDAB CC(C)(C)NC(=O)C(=O)NCc1ccsc1 13724164 PCTFRNNPMLIGOY-UHFFFAOYSA-N 240.328 1.279 0 40 BDAB O=C1N=C(O)[C@@]2(CCN(Cc3ccccc3)C2)N1 20362927 RZHBDUGHJGKVFY-ZDUSSCGKSA-N 245.282 1.311 0 40 BDAB Cc1nc2sccn2c1CN1CCNCC1 31772029 VXNZKXNVNPVPMR-UHFFFAOYSA-N 236.344 1.109 0 40 BDAB CCCc1n[nH]c(S[C@@H](C)C(=O)OC)n1 31794964 YGVMQZKYENFSKA-LURJTMIESA-N 229.305 1.411 0 40 BDAB CC(C)C(=O)NCc1ccc(N(C)C)nc1 40510872 WJNYVULPWWLYRV-UHFFFAOYSA-N 221.304 1.420 0 40 BDAB NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 136 SKPLBLUECSEIFO-QMMMGPOBSA-N 245.662 1.175 0 40 BDAB world CCOc1ccccc1NC(C)(C)C(N)=O 112043 AJENBUMMUPXTJN-UHFFFAOYSA-N 222.288 1.761 0 40 BDAB Cn1cnnc1S[C@H](C(=O)O)c1ccccc1 154843 LMYXGRLHGLZUOR-VIFPVBQESA-N 249.295 1.733 0 40 BDAB COCc1nnc(NC(=O)c2ccccc2)s1 249566 YODPRWXGLNLEFC-UHFFFAOYSA-N 249.295 1.937 0 40 BDAB CCS(=O)(=O)N1CCCc2cc(N)ccc21 11847700 HRSCHLVSAOQFEQ-UHFFFAOYSA-N 240.328 1.371 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1 37022728 NCJWFUVOHXYXCM-MNOVXSKESA-N 210.321 1.530 0 40 BDAB O=C(Nc1ccn(Cc2ccncc2)n1)C1CC1 60307832 ANCNVKYISHPROK-UHFFFAOYSA-N 242.282 1.675 0 40 BDAB O=C1NC(=O)[C@]2(Cc3cccc4cccc2c34)N1 2048388 CTYMQKPXYTYOFK-CQSZACIVSA-N 238.246 1.431 0 40 BDAB Cc1ccc(NC(=O)CN2CCC(O)CC2)cc1 32664897 NGRWGOLDRJXGOS-UHFFFAOYSA-N 248.326 1.390 0 40 BDAB CCOC(=O)[C@](Cl)(NC(C)=O)C(F)(F)F 3138600 NTCCNYNMQGJDRR-LURJTMIESA-N 247.600 1.183 0 40 BDAB O=C(C1CC1)N1CCN(c2ccccc2)CC1 3604729 UMZDCPNRJWGFBR-UHFFFAOYSA-N 230.311 1.745 0 40 BDAB Cc1cnc(C(=O)Nc2ccncc2)cn1 21901507 BOZRAOPOZGQJPJ-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB O=C(O)COCc1cc(-c2ccco2)on1 12398235 USFFHEAMILAGQO-UHFFFAOYSA-N 223.184 1.536 0 40 BDAB in-vitro COc1cccc(CN2CC[C@@H](N)C2)c1 22942126 YFXLADVUIYRKLL-LLVKDONJSA-N 206.289 1.228 0 40 BDAB CO[C@H]1C[C@H]2C[C@H]1CN2C(=O)c1cnoc1C 107467451 GVWDWDWWIRXQLG-NGZCFLSTSA-N 236.271 1.232 0 40 BDAB O=C(O)CCc1nc2c(F)cccc2[nH]1 37442183 VIHACMCJARYILD-UHFFFAOYSA-N 208.192 1.719 0 40 BDAB in-vitro O[C@@H]1CCCC[C@H]1Nc1ncccc1F 54700925 NNYVJPBAIALHNN-NXEZZACHSA-N 210.252 1.936 0 40 BDAB C[C@]1(c2ccc(Cl)s2)NC(=O)NC1=O 1692896 CQWHUAFWPCXFNF-MRVPVSSYSA-N 230.676 1.456 0 40 BDAB in-vitro O=c1[nH]cnn1-c1cccc(Br)c1 26423762 UCGGXHGJXGAQOU-UHFFFAOYSA-N 240.060 1.323 0 40 BDAB O=C(O)c1csc(Nc2ncccn2)n1 61957860 ATSIABWQQQSHQB-UHFFFAOYSA-N 222.229 1.375 0 40 BDAB Cc1ccc(C)c(OS(C)(=O)=O)c1 2061699 SRHWWXIRDISSAE-UHFFFAOYSA-N 200.259 1.642 0 40 BDAB C[C@H](NC(=O)Cn1cccn1)c1cccs1 44890671 BUBWGKJNFDCLPO-VIFPVBQESA-N 235.312 1.822 0 40 BDAB COc1ccc(NC(=O)[C@H](C)NC(C)=O)cc1 25380561 QHDKJYCXNYCSFV-QMMMGPOBSA-N 236.271 1.158 0 40 BDAB CN1C(=O)CC[C@@H](C(N)=O)[C@H]1c1ccccc1 62152165 AAPYFDAXQGYUCK-ZYHUDNBSSA-N 232.283 1.081 0 40 BDAB in-vitro CSc1ncc(CNCCCN(C)C)cn1 62718333 VJBAXXGUXGCECI-UHFFFAOYSA-N 240.376 1.240 0 40 BDAB Cc1ccccc1NC(=O)[C@@H](C)S(C)(=O)=O 36392224 FIHMGJRZQXGLCN-SECBINFHSA-N 241.312 1.367 0 40 BDAB CCCOC(=O)c1sccc1-n1cnnn1 58763773 WDGFDFGRYORHMK-UHFFFAOYSA-N 238.272 1.291 0 40 BDAB N=C(N)SC[C@H]1COc2ccccc2O1 3905264 YNHSHETUOFYTPN-SSDOTTSWSA-N 224.285 1.453 0 40 BDAB CC(C)(C)OC(=O)N1CCc2[nH]nc(N)c2C1 82329500 AHGNLFYXPZBDMS-UHFFFAOYSA-N 238.291 1.285 0 40 BDAB in-vitro C[C@@]1(c2ccc(Cl)s2)NC(=O)NC1=O 5065024 CQWHUAFWPCXFNF-QMMMGPOBSA-N 230.676 1.456 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CCC[C@H]2CCNC[C@H]21 76685827 DJXLGFSOLWLQJM-WDEREUQCSA-N 240.347 1.995 0 40 BDAB O[C@@]12CCCC[C@@H]1O[C@]1(O)CCCC[C@@H]1O2 4829816 OLLWHBLCQGPTMZ-NNYUYHANSA-N 228.288 1.296 0 40 BDAB O=C([C@H]1CCOC1)N1CCc2ccccc2C1 66894526 ZXIILMAHWQWIRB-ZDUSSCGKSA-N 231.295 1.608 0 40 BDAB Cc1cc(Cc2ccccc2)c(=O)[nH]n1 20198598 OECQMUOKMMNKAS-UHFFFAOYSA-N 200.241 1.669 0 40 BDAB CCCNC(=O)c1ccc2cnncc2c1 408979171 PMJSHNOXRFVLSI-UHFFFAOYSA-N 215.256 1.770 0 40 BDAB CC(=O)NC[C@H](c1ccc(F)cc1)N(C)C 80404882 UWIVHRKKYHOUDG-GFCCVEGCSA-N 224.279 1.565 0 40 BDAB CCNC(=O)COc1cc(C=O)ccc1OC 19504985 DAFAAGMCORDKGG-UHFFFAOYSA-N 237.255 1.023 0 40 BDAB CCc1nc([C@@H](C)NC(=O)NOC)cs1 83830252 PWGGLNYKEGCDCV-ZCFIWIBFSA-N 229.305 1.627 0 40 BDAB CCc1nc(CNC(=O)[C@@H]2CCCO2)cs1 83830318 GVVWTYANEYRRMP-VIFPVBQESA-N 240.328 1.501 0 40 BDAB CC(C)CC(=O)NCc1ccc(C(=O)O)o1 87043368 BHHPLGHFBJWARC-UHFFFAOYSA-N 225.244 1.640 0 40 BDAB CCc1cccc2c1N(C(=O)[C@@H](N)CC)CC2 97019121 VLKVRWMXWYTAGZ-LBPRGKRZSA-N 232.327 1.875 0 40 BDAB O=C(O)CN(C(=O)[C@@H]1C[C@@H]1C1CC1)C1CC1 97035524 HPOGEWYZMLYXLG-NXEZZACHSA-N 223.272 1.108 0 40 BDAB CC(C)=CC(=O)N1CCC(N(C)C)CC1 72280315 CTXZWOHOXFFYJZ-UHFFFAOYSA-N 210.321 1.505 0 40 BDAB CN(C)C(=O)[C@@]1(CCCc2cccnc2)CCN1 72344346 HEQRAITXPGSRQR-CQSZACIVSA-N 247.342 1.225 0 40 BDAB O=C(NCc1cn[nH]n1)Nc1ccc(F)cc1 72311286 UOMXMNWZSSINEU-UHFFFAOYSA-N 235.222 1.266 0 40 BDAB CC(=O)c1cccc(N2CCN(C)CC2)c1 21988754 UOADBNQWYZHSLK-UHFFFAOYSA-N 218.300 1.641 0 40 BDAB CC(C)[C@@H](O)CNC(=O)c1ccc2cc[nH]c2c1 95429602 XXKRURIJMPFVQX-ZDUSSCGKSA-N 246.310 1.915 0 40 BDAB c1cn2cnnc2c(N2C[C@H]3CCCC[C@H]3C2)n1 95408693 ITFCPCYCCYICAH-PHIMTYICSA-N 243.314 1.751 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@H](C)C2)cc1F 88059231 UNBGZVZMEUUEIR-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB Cc1n[nH]cc1CNC(=O)[C@@H]1Cc2ccccc21 88452370 RWVGAMOYIOEFQQ-CYBMUJFWSA-N 241.294 1.674 0 40 BDAB OC[C@H]1CN(c2ncc(Cl)cc2F)CCO1 79302639 LGSHGFVEFHWXQL-MRVPVSSYSA-N 246.669 1.072 0 40 BDAB NC(=O)CSCCOc1ccc(Cl)cc1 9950402 ZBPMCQWSAYVEHG-UHFFFAOYSA-N 245.731 1.937 0 40 BDAB CSCCCNCCNCCCSC 68605025 OVKVRVFFKUFRIO-UHFFFAOYSA-N 236.450 1.672 0 40 BDAB CN(C)C(=O)CN(C)[C@@H]1CCc2ccccc21 42635108 POQBUYGLBPKTIA-CYBMUJFWSA-N 232.327 1.694 0 40 BDAB CN(C)c1cc(-c2ccc(C(N)=O)cc2)ncn1 32500570 RBIBACHESJDMJW-UHFFFAOYSA-N 242.282 1.309 0 40 BDAB Cc1nc(NC2CC2)c2c(n1)c(C)nn2C 32650376 MNLQIALHVIONJB-UHFFFAOYSA-N 217.276 1.554 0 40 BDAB Cc1cc(N)cc(OCC(=O)N(C)C)c1 62702005 FHJOZOCNFYSBBK-UHFFFAOYSA-N 208.261 1.044 0 40 BDAB CC(C)(C)OC(=O)NC12C3C4C5C3C1C5C42 39094206 NMAHXQAVLRHSCZ-UHFFFAOYSA-N 219.284 1.631 0 40 BDAB C[C@@H](CC(=O)O)n1ccc(Br)n1 408716101 IVNSEPIUPMFUHX-YFKPBYRVSA-N 233.065 1.681 0 40 BDAB CN1C[C@H](c2ccc(N)cc2)[C@@H](C(=O)N(C)C)C1 217664431 LOROOKGTJUHXJH-OLZOCXBDSA-N 247.342 1.002 0 40 BDAB Cc1cc(N2CCOCC2)ncc1[C@H](C)O 72223550 CKUJEAFGHKVNFU-JTQLQIEISA-N 222.288 1.280 0 40 BDAB O=C(c1cscn1)N1CC(c2ccncn2)C1 72381888 FCSSKBIBGNIGNT-UHFFFAOYSA-N 246.295 1.173 0 40 BDAB CCCCN(CC)C[C@H](O)CNC1CC1 34978515 HFRCFHDXTUFJHP-GFCCVEGCSA-N 214.353 1.221 0 40 BDAB CCN1CC=C(c2nn3c(C)nnc3s2)CC1 73636219 ZQRMVIHPKARZJE-UHFFFAOYSA-N 249.343 1.603 0 40 BDAB O[C@@H]1CCCN(c2ncc(Cl)cn2)C1 72411077 NKMKTZXCAGMULO-MRVPVSSYSA-N 213.668 1.091 0 40 BDAB C[C@@H](CNc1ccccn1)N1CCOC[C@@H]1C 79002696 VQUWFVMPQYWEHW-RYUDHWBXSA-N 235.331 1.603 0 40 BDAB O=C(Nc1ccon1)c1nnc2ccccc2n1 46088193 VYVFPKSJJBXMOJ-UHFFFAOYSA-N 241.210 1.265 0 40 BDAB NC(=O)c1cccc2c(Br)n[nH]c12 40403225 MAXHWVGYGVICIC-UHFFFAOYSA-N 240.060 1.424 0 40 BDAB NC(=O)c1ccc(-c2cc(N)ccc2F)o1 226301886 SKOQABWBCBAUPL-UHFFFAOYSA-N 220.203 1.767 0 40 BDAB CCOC(=O)C(=O)c1cccc(OC(C)=O)c1 85650753 UZNWHFNKWLNBDC-UHFFFAOYSA-N 236.223 1.358 0 40 BDAB CCOc1ccc(-c2nc(N)cc(=O)[nH]2)cc1 49468768 DHOJJWCUNYPYCZ-UHFFFAOYSA-N 231.255 1.418 0 40 BDAB CCn1nccc1CCOC(=O)c1cccnc1 195577879 FWPVFRCPTDZCBS-UHFFFAOYSA-N 245.282 1.698 0 40 BDAB Cn1c(N)nc2ccc(Br)cc21 83739184 OEHIYNMMAZCNCE-UHFFFAOYSA-N 226.077 1.918 0 40 BDAB CCOC[C@H]1CN(CC2CC2)Cc2nn(C)cc21 96060405 QUOLRXDEPDHHTM-GFCCVEGCSA-N 249.358 1.766 0 40 BDAB Cc1ccc(-c2cc3n(n2)[C@@H](O)CNC3=O)cc1 98211093 VCYKIDOPGKDZSF-LBPRGKRZSA-N 243.266 1.093 0 40 BDAB OCC[C@@H]1CNCc2cccc(Cl)c21 95884231 WCMPXYYISLKSAY-SECBINFHSA-N 211.692 1.909 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3ccnnc3)C[C@H]2O1 96046022 HSJZKMTZRCGZKI-JBLDHEPKSA-N 247.298 1.116 0 40 BDAB CO[C@@H]1[C@H](C(=O)O)[C@]1(C)c1ccccc1 242495909 GSNJTUNVLFGDFW-FOGDFJRCSA-N 206.241 1.674 0 40 BDAB OC[C@H](O)CN[C@@H]1CCC[C@H]1Cc1ccccc1 253370095 LZLWOVHHTSUGAJ-RRFJBIMHSA-N 249.354 1.341 0 40 BDAB C[C@@]12CC[C@@H]3C[C@]1(C(=O)O)[S@@](=O)C[C@]32C 252493155 NANKZGNDVDHBOV-ZAPJGREFSA-N 228.313 1.398 0 40 BDAB c1cnc(C[C@@H]2CC3(CCOCC3)CO2)cn1 257266941 MFFLINAVRPXZBD-GFCCVEGCSA-N 234.299 1.605 0 40 BDAB COc1ccc2c(c1C(C)=O)OCC2=O 256053621 SDQLQYGIPCSKTM-UHFFFAOYSA-N 206.197 1.473 0 40 BDAB c1cc(-c2cc[nH]n2)nc([C@@H]2CCCNC2)c1 257316640 VGKRXFNXBQOLNW-SNVBAGLBSA-N 228.299 1.939 0 40 BDAB O=C(O)c1cccc(CNCc2ncc[nH]2)c1 685937487 YJLBREYWRBVCLP-UHFFFAOYSA-N 231.255 1.398 0 40 BDAB C[C@H](CCC(=O)O)NC(=O)c1cccs1 69837609 KZWKKSBASMUNPN-SSDOTTSWSA-N 227.285 1.731 0 40 BDAB OC1(Cc2nc(-c3ccncc3)no2)CCCC1 97138658 WEFPOHUVZQBRTE-UHFFFAOYSA-N 245.282 1.979 0 40 BDAB CCOC(=O)C[C@@](O)(COC)c1ccccc1 1697906 GFDGYUAQRFHOSM-CYBMUJFWSA-N 238.283 1.474 0 40 BDAB NC(=O)[C@H]1CCC[C@@H]1Nc1ncc(Cl)cn1 96472281 ZSJLFWZFRORYLW-YUMQZZPRSA-N 240.694 1.196 0 40 BDAB CN1C(=O)CC[C@H]1CN1CCc2ccccc2C1 618254180 MIZHDLBWZNMSEF-AWEZNQCLSA-N 244.338 1.666 0 40 BDAB COC(=O)c1[nH]nc(-c2ccccc2)c1N 5012634 OTRVHLYZFPURRD-UHFFFAOYSA-N 217.228 1.446 0 40 BDAB CC[C@@H](C)NC(=O)C[C@@H](N)c1ccccc1 19434712 YIKLYLZBWHRKCS-ZYHUDNBSSA-N 220.316 1.991 0 40 BDAB C/C=C/COC(=O)[C@@H](C)OC(=O)OCC 1599045 AEEDICGMYWCZQZ-YZCDNWJKSA-N 216.233 1.667 0 40 BDAB COc1nc(Cl)nc(N2CCCCCC2)n1 61514687 ZPOUBOWHTULFLS-UHFFFAOYSA-N 242.710 1.914 0 40 BDAB in-vitro O=C(O)[C@]1(NCc2cccs2)CCOC1 70992984 XUUBIYWQOCHNRX-JTQLQIEISA-N 227.285 1.081 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC(Cn2cncn2)C1 1565520195 IDJYKWDTFUGVGN-LBPRGKRZSA-N 246.314 1.093 0 40 BDAB COC(=O)c1ccc([S@](C)(=N)=O)cc1 100501154 HLJCURWEBARIDO-CQSZACIVSA-N 213.258 1.509 0 40 BDAB CC(=O)OCC(=O)Nc1cc(C)cc(C)c1 114079 IFXUDVNVWDMDHM-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB CCOC(=O)C12CCC(C(N)=O)(CC1)CC2 162563 XEVIHSMVVLGYLO-UHFFFAOYSA-N 225.288 1.375 0 40 BDAB CN(Cc1ccccc1)[C@@H](C(=O)O)C1CC1 84093027 SMOVGWLRWGJFBJ-GFCCVEGCSA-N 219.284 1.982 0 40 BDAB O=C(O)[C@H]1C[C@@H]1c1ccc2c(c1)OCO2 1672318 SEACYFQFBLSTIZ-SFYZADRCSA-N 206.197 1.603 0 40 BDAB CCOC(=O)C(C(=O)OCC)=C(C)CC 1600390 JVJLPIVLUUSKPW-UHFFFAOYSA-N 214.261 1.839 0 40 BDAB Cc1ccc(Cl)c(S(N)(=O)=O)c1 1648360 QDGORVYVDJZWPF-UHFFFAOYSA-N 205.666 1.296 0 40 BDAB CCC[C@@]1(C)OC[C@H](COC(C)=O)O1 1677876 VECLAGXGZKJGKV-UWVGGRQHSA-N 202.250 1.481 0 40 BDAB CC(C)(C)NC[C@H](O)COc1ccccc1F 6363822 SFLBEOYVHMQXLY-JTQLQIEISA-N 241.306 1.954 0 40 BDAB CC(=O)[C@H](C)c1nc(S)nc(S)n1 6480648 IKTPAGOGOWBRMC-VKHMYHEASA-N 215.303 1.142 0 40 BDAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Nc1ccccc1 100864703 IVHYKVOJOGRKBX-VXGBXAGGSA-N 242.278 1.965 0 40 BDAB CC(=O)Nc1ccc(-c2nnc(S)o2)cc1 8731370 HIIKEKQHIJSVHJ-UHFFFAOYSA-N 235.268 1.984 0 40 BDAB Sc1nnc(-c2ccc3c(c2)OCCO3)o1 9286949 MSDYPZUCHJLKDK-UHFFFAOYSA-N 236.252 1.797 0 40 BDAB Nc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1 42193384 XRWJBYLNQKHWLP-VIFPVBQESA-N 241.312 1.079 0 40 BDAB in-vitro COc1ccc([C@]23CCC(=O)N2CCN3)cc1 20503095 DMHFLDYXTHEEOA-ZDUSSCGKSA-N 232.283 1.074 0 40 BDAB COCCOCC(=O)NC1CCCCCC1 47220839 MCKYVRHTAGJQLL-UHFFFAOYSA-N 229.320 1.488 0 40 BDAB CN(C)C(=O)c1cn(C)nc1C(F)(F)F 47303632 YEYDSFNUNPLZER-UHFFFAOYSA-N 221.182 1.141 0 40 BDAB CCC(=O)N(C)CC(=O)Nc1cccc(F)c1 8314108 FPPOPNKDXTUOJT-UHFFFAOYSA-N 238.262 1.633 0 40 BDAB C[C@H]1CN(Cc2nnsc2Cl)[C@@H](C)CO1 106049007 WFCPFRCXTJZDAM-BQBZGAKWSA-N 247.751 1.801 0 40 BDAB CN(C)c1cccc(N2CCNCC2)c1 59583597 XDTCKASXTIMKBV-UHFFFAOYSA-N 205.305 1.162 0 40 BDAB O=C1NC(=O)/C(=C/Nc2ccccc2)S1 101279311 CEZWVMCUXRRKRU-VURMDHGXSA-N 220.253 1.923 0 40 BDAB CN(C)C(=O)CCn1cc(Cl)cn1 27968950 XRAJYWOMMXWAKB-UHFFFAOYSA-N 201.657 1.015 0 40 BDAB CC(C)Nc1cccnc1N1CCNCC1 21992775 COALJHRGWIXLFP-UHFFFAOYSA-N 220.320 1.312 0 40 BDAB Cc1cc(N)nn1Cc1nnc2n1CCCCC2 35655655 ITNQTOWLQBLQSM-UHFFFAOYSA-N 246.318 1.140 0 40 BDAB C[C@H]1Oc2cc(C(=O)O)ccc2NC1=O 22995879 RPOUWCXCBDMKRO-RXMQYKEDSA-N 207.185 1.104 0 40 BDAB O=C(O)c1cnn(Cc2ccccc2F)c1 36777969 SEVWRBACKOQREE-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CCc1ccc(NC(=O)Cn2cncn2)cc1 48342698 BFVORATXBKBOHP-UHFFFAOYSA-N 230.271 1.479 0 40 BDAB CCOc1cccc2c1OC[C@@H](C(=O)OC)C2 69840413 YMZJOMHEXKBYGQ-JTQLQIEISA-N 236.267 1.809 0 40 BDAB CC(=O)Nc1cccc(NC(=O)c2cn[nH]n2)c1 48888946 GWRPCZAKIGHILO-UHFFFAOYSA-N 245.242 1.015 0 40 BDAB C[C@@H](Cc1cccs1)NS(C)(=O)=O 38565931 HRXBVUUYPWASJM-ZETCQYMHSA-N 219.331 1.228 0 40 BDAB Cc1ccc(CNC(=O)[C@H]2COCCO2)s1 49071652 BIVRCJSNPGSLNM-SNVBAGLBSA-N 241.312 1.088 0 40 BDAB CN(C)CCCOc1ccc(N)cc1F 14630614 TZMBJCIZFGGBDX-UHFFFAOYSA-N 212.268 1.738 0 40 BDAB in-vitro c1ccc(-c2n[nH]c3c2[C@H]2CC[C@H](C3)N2)nc1 110751307 DGTSCVFDDKOUEH-RKDXNWHRSA-N 226.283 1.821 0 40 BDAB COc1cc(OC)c(OC)cc1/C=C\C(=O)O 5906578 XCEGAEUDHJEYRY-PLNGDYQASA-N 238.239 1.810 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2cccc(OC)c2)C1 71144008 YWKZDOOCCDQEQE-NSHDSACASA-N 248.326 1.377 0 40 BDAB Cn1cnnc1NC(=O)c1coc2ccccc12 97144222 GWFWQGQQWKMGFY-UHFFFAOYSA-N 242.238 1.814 0 40 BDAB CCc1nc([C@H]2CCCN2Cc2ccno2)no1 75573247 SGOFOPMBYZOTHU-SNVBAGLBSA-N 248.286 1.957 0 40 BDAB CC[C@H](c1ccccc1)[S@@](=O)CC(N)=O 95411027 JFLLMFIOIWCOND-MEBBXXQBSA-N 225.313 1.372 0 40 BDAB CCOc1ccc(Cn2ccnc2)nc1 88491503 PXTFTNIVJARTEK-UHFFFAOYSA-N 203.245 1.725 0 40 BDAB N[C@H](C(=O)Nc1cn[nH]c1)c1ccccc1 95949426 WMEBWSUALAMHAF-JTQLQIEISA-N 216.244 1.048 0 40 BDAB in-vitro C[C@@H](CC(=O)O)NC(=O)c1cccc2cc[nH]c12 88731040 IKDPCGFUPJONNH-QMMMGPOBSA-N 246.266 1.761 0 40 BDAB CC(C)C[C@@H](CO)NC(=O)Nc1cccnc1 78771764 HXQNTNBYTJBNPJ-NSHDSACASA-N 237.303 1.610 0 40 BDAB O=c1onc(-c2ccccc2)n1CCF 78899265 LDBPRROOMNYXNF-UHFFFAOYSA-N 208.192 1.473 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)c2ccco2)c(=O)[nH]1 75118926 PZXUGRFNLFJZKZ-VIFPVBQESA-N 246.266 1.767 0 40 BDAB Cn1cc(Br)c(=O)cc1Cl 306608513 WIIJFAZUAYFFSH-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB Nc1cc(-c2ccccc2)nc2ccnn12 34594881 GGEVDDIFIGUHAQ-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB c1ncc([C@@H]2COC3(CCNCC3)C2)cn1 306133398 MKHBKVVOZRNMFA-JTQLQIEISA-N 219.288 1.103 0 40 BDAB Cc1cnc(Nc2ccc3c(c2)OCO3)nc1O 408981619 VZCTYHBJJDIDKY-UHFFFAOYSA-N 245.238 1.963 0 40 BDAB O=C(O)c1c(-c2ccncc2)cc[nH]c1=O 74114562 PHIXGMYLEPTPHA-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB COC(=O)C1(C(C)C)CCC(O)CC1 217635282 JKGGALCTTBZNBI-UHFFFAOYSA-N 200.278 1.737 0 40 BDAB C[C@H]1C[C@@H](c2cccc(F)c2)N(CC(N)=O)C1 75843349 HXBIWYGEQCCBAI-CABZTGNLSA-N 236.290 1.694 0 40 BDAB COCc1ccccc1C(=O)N1CCC[C@@H](O)C1 35205965 JOBMQXABULEKAR-GFCCVEGCSA-N 249.310 1.430 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)c1ccccc1 74716952 OMMUUKKHUUFDAN-JTQLQIEISA-N 229.283 1.911 0 40 BDAB Cc1cccc(S(=O)(=O)C2CCNCC2)c1 71549654 JTWUKNMAYUAVCA-UHFFFAOYSA-N 239.340 1.521 0 40 BDAB O=C(OC[C@@H]1CCCO1)[C@H]1C[C@H]2C=C[C@@H]1C2 71789825 UBCPWLMQVDVFGE-USZNOCQGSA-N 222.284 1.921 0 40 BDAB COC(=O)c1cnc(N2CCCC2)c(C)c1 72222428 ZBVSQDDXOQHDBC-UHFFFAOYSA-N 220.272 1.777 0 40 BDAB CNCCCNC(=O)OCc1ccccc1 39952143 IOONVUKQGKWAOU-UHFFFAOYSA-N 222.288 1.522 0 40 BDAB in-vitro O=[N+]([O-])/C=C/c1c2c(cc3c1OCC3)OCC2 39076766 OSQPPRJKZDKNHJ-DAFODLJHSA-N 233.223 1.804 0 40 BDAB C[C@H](N)[C@@H](CC(=O)N(C)C)c1ccccc1 72208287 MBRQITQWIPVHIS-CMPLNLGQSA-N 220.316 1.596 0 40 BDAB CC(C)[C@H](O)CNC(=O)OC(C)(C)C 39093213 JQFVBIVPRMDXCY-MRVPVSSYSA-N 203.282 1.528 0 40 BDAB C=Cn1cc(CN2CCC[C@H](O)C2)c(C)n1 72397822 NNNUVSJZUCXIRM-LBPRGKRZSA-N 221.304 1.249 0 40 BDAB CC[n+]1ccc(-c2nn3c(C)nnc3s2)cc1 226773699 OYEGBSHLBUNTBX-UHFFFAOYSA-N 246.319 1.469 0 40 BDAB CSC[C@H](C)NC(=O)N1CCO[C@@H](C)[C@@H]1C 89919899 CCKDOKQYAZKVSO-GUBZILKMSA-N 246.376 1.557 0 40 BDAB O=C1NC[C@H](C/C=C/c2ccccc2)N1 225750093 CEAJUUSOFVDGQV-ZPMKCOPCSA-N 202.257 1.771 0 40 BDAB Cc1ccccc1C(=O)CC1OCCO1 85652179 MOFXIOMEHPWKNF-UHFFFAOYSA-N 206.241 1.941 0 40 BDAB O=C(O)c1ccnc2[nH]cc([N+](=O)[O-])c12 44713358 MPMZECUASTYBAK-UHFFFAOYSA-N 207.145 1.169 0 40 BDAB N#CN1CC[C@H](OCc2ccccc2)C1 138448923 UGMZPOGFVIKIJA-LBPRGKRZSA-N 202.257 1.759 0 40 BDAB Cc1cccc(NC(=O)N/C=C/C(=O)O)c1 222694747 IEIZXNVIHMGXPL-AATRIKPKSA-N 220.228 1.715 0 40 BDAB CCO[C@@H](CC)C(=O)Nc1ccncc1O 195557080 ZIHYFFBOLVQYGT-JTQLQIEISA-N 224.260 1.541 0 40 BDAB N[C@@H]1CCCn2c1nnc2C(F)(F)F 84383252 QNMRNIYWGJIYDX-SCSAIBSYSA-N 206.171 1.091 0 40 BDAB COc1ccc(NC(=O)CCn2cnnc2)cc1 95438548 HQUHQLBUSFJKMA-UHFFFAOYSA-N 246.270 1.316 0 40 BDAB COc1ccc(CC2(N)CCNCC2)cc1 98213859 YPXQKTRWWGCNAY-UHFFFAOYSA-N 220.316 1.319 0 40 BDAB CC1(NC(=O)Nc2cccnc2)CCOCC1 96483964 KFBUMNFGIYIRMV-UHFFFAOYSA-N 235.287 1.772 0 40 BDAB O=C(Nc1cnn([C@H]2CCOC2)c1)C1CCC1 96123133 UUALVCXRIKBOQY-NSHDSACASA-N 235.287 1.583 0 40 BDAB CCCc1noc([C@H]2CCCNCC2)n1 95095436 SEBCWEFAGODWDU-VIFPVBQESA-N 209.293 1.879 0 40 BDAB O=C(NCC1CCCC1)N1CCOCC1 36112786 XTPQFCLLFWJTCI-UHFFFAOYSA-N 212.293 1.218 0 40 BDAB O=C(NC[C@@H]1CO1)c1ccc(Cl)cc1 95096948 MSFCBOGTDAETHJ-SECBINFHSA-N 211.648 1.469 0 40 BDAB CC(C)OCc1noc([C@H]2CCOC2)n1 95396907 ZFOJVCSTLOHZRT-QMMMGPOBSA-N 212.249 1.499 0 40 BDAB COc1ccc(C(=O)OCC2CCC2)nn1 96442566 FBGAHGJUYLWIDU-UHFFFAOYSA-N 222.244 1.442 0 40 BDAB CO[C@H]1CCOC2(C1)CN(Cc1ccccn1)C2 247958724 PQIYTLICRPBMHP-ZDUSSCGKSA-N 248.326 1.461 0 40 BDAB CCCn1cc(CNCc2cc(C)nn2C)cn1 256054146 VCBIXOWRWKVCRA-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CC(=O)c1cc(NC2=CC(=O)NC2)ccc1O 524734468 HZKKFLQCYZYFKW-UHFFFAOYSA-N 232.239 1.020 0 40 BDAB CCOc1nccc(C(=O)OC)c1Cl 725325948 LLYAJPHRQNOWCP-UHFFFAOYSA-N 215.636 1.920 0 40 BDAB C/C(I)=C/C(=O)O 33943644 CSDFWNXJFJAWAM-IHWYPQMZSA-N 211.986 1.410 0 40 BDAB in-vitro CNC(=O)c1ccc(C(=O)NC(C)(C)C)cc1 49276490 NBPINCPYHHBLNT-UHFFFAOYSA-N 234.299 1.575 0 40 BDAB OCC1CCN(CC2CCOCC2)CC1 52175453 XXJIPVMXOPTWKT-UHFFFAOYSA-N 213.321 1.117 0 40 BDAB COc1ccc(Cn2ncc(C(=O)O)c2C)cc1 80046123 BBBMQQSAIQNHDX-UHFFFAOYSA-N 246.266 1.947 0 40 BDAB in-vitro CC[C@@H](NC(=O)CC1=CCCCC1)C(=O)OC 84280482 MRUNMAFMWSFSDL-LLVKDONJSA-N 239.315 1.945 0 40 BDAB F[C@@H]1CCN(Cc2cn3ccnc3s2)C1 894672101 SWIFDXWIUKNIJN-MRVPVSSYSA-N 225.292 1.940 0 40 BDAB CC(C)(C)CC(=O)N[C@H]1CC[C@@H](C(=O)O)C1 85006601 VLTRJMSKMBVFEC-BDAKNGLRSA-N 227.304 1.792 0 40 BDAB Nc1cccc(N[C@H]2CCC[C@@H](O)C2)c1 694577861 PZXUJQOYJONGAX-NWDGAFQWSA-N 206.289 1.984 0 40 BDAB Cc1nc(C(=O)N(C)C)c2n1CCCC2 95406148 PMWJROZHXJEMAH-UHFFFAOYSA-N 207.277 1.230 0 40 BDAB CCCn1cc(C(=O)NC(C)C)c(N)n1 1548919199 JMUNQZQICUEDLS-UHFFFAOYSA-N 210.281 1.014 0 40 BDAB c1nc(C2CC2)cc(N2CC(n3nccn3)C2)n1 1889078030 SMWIRHTZPCKGGS-UHFFFAOYSA-N 242.286 1.007 0 40 BDAB NNC(=S)Nc1ccc(F)c(F)c1 3880150 MHNFJKFWMGLQBQ-UHFFFAOYSA-N 203.217 1.125 0 40 BDAB C1CCc2sc(OC3COC3)nc2C1 585652760 VTRGSWTZHHWHGF-UHFFFAOYSA-N 211.286 1.800 0 40 BDAB CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C]1CN 1560406273 WVOIBHYMPOJXNV-OAHLLOKOSA-N 245.346 1.730 0 40 BDAB CC(C)C(=O)NC(=S)Nc1nccs1 14257682 ZDIUUOQPSICBTE-UHFFFAOYSA-N 229.330 1.612 0 40 BDAB C/C=C\C(=O)NC[C@@H](C(C)C)N(O)N=O 15147532 FJUBKTNNXRFHFD-LGYSABEFSA-N 215.253 1.076 0 40 BDAB Cc1cccc([C@@H](C(=O)O)N2CCOCC2)c1 16745304 WFWPKHRRIKTMMJ-LBPRGKRZSA-N 235.283 1.453 0 40 BDAB OC1(Cn2ccc3ccncc32)CCNCC1 19404726 KCTZTPUAWQKNDU-UHFFFAOYSA-N 231.299 1.151 0 40 BDAB Cc1cccc(/C=C\c2cccc[n+]2[O-])[n+]1[O-] 5412175 CIZCZHAWPFCCQG-HJWRWDBZSA-N 228.251 1.432 0 40 BDAB O=c1c2nncn2ccn1-c1ccc(F)cc1 21147358 JSPLESGHGHGCRH-UHFFFAOYSA-N 230.202 1.019 0 40 BDAB O=C(Nc1ccccc1F)c1c[nH]ccc1=O 22073345 IBXQGHUGMSFDLS-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB CNc1ncccc1[C@@H]1C[C@@H](NC(C)=O)CCO1 953032451 PZPYYROMCQUBMJ-JQWIXIFHSA-N 249.314 1.480 0 40 BDAB CCOCCCNC(=O)c1cccnc1 41591026 FMCKFTLTZAMDRA-UHFFFAOYSA-N 208.261 1.238 0 40 BDAB CC(=O)Nc1cccn(Cc2ccccc2)c1=O 88267941 HVEUFXTZSTXAEG-UHFFFAOYSA-N 242.278 1.855 0 40 BDAB Cc1ccnc(O[C@H]2Cc3ccccc3[C@@H]2N)n1 585651406 LRMGFZCRYIHJCJ-STQMWFEESA-N 241.294 1.789 0 40 BDAB COC(=O)CCN1CCc2ccccc2C1 20303496 LGCHTHNCFDGWBW-UHFFFAOYSA-N 219.284 1.608 0 40 BDAB in-vitro CC1=CC[C@@H]2C(=O)N(c3ncccn3)C(=O)[C@@H]2C1 100802307 TYZQUGZRFPQBJZ-VHSXEESVSA-N 243.266 1.322 0 40 BDAB CCCC(CCC)(C(=O)OC)C(=O)OC 32188774 ZFMAHACGDXIMSE-UHFFFAOYSA-N 216.277 1.919 0 40 BDAB in-vitro N[C@H]1CCCN(C(=O)c2ccc(F)cc2F)C1 41028249 VKWAJRLPBAWEDZ-VIFPVBQESA-N 240.253 1.528 0 40 BDAB CC(=O)Oc1ccc2c(=O)c(C(C)=O)coc2c1 1616950 WKGRSGWWNZCRJW-UHFFFAOYSA-N 246.218 1.921 0 40 BDAB CCCn1cc(Br)c(C=O)n1 2538044 VYVZPPMIIWNFEX-UHFFFAOYSA-N 217.066 1.868 0 40 BDAB O=C1CC[C@H]2OC[C@H](c3ccccc3)N12 4262443 CQPBRZXBXFZYBD-ZYHUDNBSSA-N 203.241 1.706 0 40 BDAB Cc1ccc(NC(=O)CN2CCCC2=O)c(C)c1 7915010 PHBJNNMZXRERKA-UHFFFAOYSA-N 246.310 1.864 0 40 BDAB Cn1ccs/c1=N\C(=O)CCc1cccnc1 22834187 PZEWDHHVECJPJS-OWBHPGMISA-N 247.323 1.542 0 40 BDAB C[C@](N)(C(N)=O)c1cccc(C(F)(F)F)c1 37460086 UNGTZAKKKXQMGE-SECBINFHSA-N 232.205 1.365 0 40 BDAB in-vitro O=C(COc1ncccn1)Nc1ccccc1 56906990 JKBHCEXMDAEYDM-UHFFFAOYSA-N 229.239 1.494 0 40 BDAB COC(=O)[C@]1(C)CC[C@H](C(N)=O)C1(C)C 26441470 IHOLDZAXENPQEA-HQJQHLMTSA-N 213.277 1.087 0 40 BDAB c1cc(-c2nc([C@H]3CCCCN3)no2)[nH]n1 57940006 JKHMQNYZLIJBMG-SSDOTTSWSA-N 219.248 1.274 0 40 BDAB Cn1ccc(CN2CCCC23CCNCC3)n1 106820772 MDVOVLVGQZCWCT-UHFFFAOYSA-N 234.347 1.138 0 40 BDAB COC(=O)[C@H](NC(=O)c1ccsc1)C(C)C 35219057 NWDAVKUZLZVTFD-SECBINFHSA-N 241.312 1.676 0 40 BDAB CCCn1ccc(NCc2ccnn2C)n1 20350998 WMUGXZVTDFKYTL-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB CC(C)c1ccc(O)c(C(=O)N2CCOCC2)c1 58231550 UIJXJUFZHLTRHO-UHFFFAOYSA-N 249.310 1.988 0 40 BDAB CNCC(C)(C)NC(=O)OC(C)(C)C 36156185 COTDAKYPMOOOKG-UHFFFAOYSA-N 202.298 1.509 0 40 BDAB in-vitro COCCNC(=O)N1c2ccccc2C[C@H]1C 36179551 HHWCXORQGLMZLP-SNVBAGLBSA-N 234.299 1.794 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)n1C 27882939 QAFMUEXHQIOURO-CMPLNLGQSA-N 236.315 1.631 0 40 BDAB COc1cccc(-c2n[nH]c([C@H](C)N)n2)c1 61843964 JUDRZEHOURQZJC-ZETCQYMHSA-N 218.260 1.500 0 40 BDAB CNC(=S)N1c2ccccc2C[C@H]1C 3308541 AEUVZBOWQIMGFA-MRVPVSSYSA-N 206.314 1.942 0 40 BDAB Cc1ccc(O)c(CNCCn2cccn2)n1 69925767 MGNITUHUGJCVOG-UHFFFAOYSA-N 232.287 1.082 0 40 BDAB O=C(O)c1cncc(-c2ccccn2)c1 82505817 CETDUWNFRJWXRN-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB in-vitro Fc1ccc(Nc2ccc3nnnn3n2)cc1 12880879 OENIUFPPQIMZJU-UHFFFAOYSA-N 230.206 1.402 0 40 BDAB COc1ncccc1NC(=O)C[C@@H]1CCCO1 48783505 PRHYMBYXCXDQNV-VIFPVBQESA-N 236.271 1.598 0 40 BDAB Clc1cc(OCC2CCNCC2)ncn1 48895441 AXKXFKNICMTQNY-UHFFFAOYSA-N 227.695 1.508 0 40 BDAB in-vitro Fc1ccc(CNC2=NCCN2)c(F)c1 136379533 AFYGFUAYYRPWQX-UHFFFAOYSA-N 211.215 1.014 0 40 BDAB Nc1ccc2nc(N3CCOCC3)oc2c1 3888726 QAZCAIYMTLZRFY-UHFFFAOYSA-N 219.244 1.247 0 40 BDAB in-vitro NCc1noc(-c2ccc(Cl)cc2)n1 3882924 YETJCIADOUDAFL-UHFFFAOYSA-N 209.636 1.849 0 40 BDAB CN(C(=O)c1c[nH]c2ccccc2c1=O)C1CC1 63728535 KZJMVCGDXANABG-UHFFFAOYSA-N 242.278 1.763 0 40 BDAB Fc1ccccc1CCN1CCNCC1 19801176 FDCWBEBDGNEOTE-UHFFFAOYSA-N 208.280 1.273 0 40 BDAB CCN(CC(C)(C)O)C(=O)[C@@H]1CC=CCC1 81746479 DVYJECPZHVYEAH-LLVKDONJSA-N 225.332 1.962 0 40 BDAB C[C@H]1C[C@@H](C)CN(CC(=O)NC2CC2)C1 16958054 XXDNUFXGISTMFU-AOOOYVTPSA-N 210.321 1.243 0 40 BDAB O=C(O)COc1ccccc1CN1CCCC1 16941963 NPOYUQHPJHBZFF-UHFFFAOYSA-N 235.283 1.746 0 40 BDAB Cc1noc(CNC(=O)[C@H]2CC=CCC2)n1 71847378 DQLUMKUABFNLJC-VIFPVBQESA-N 221.260 1.351 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1cccc(NC(N)=O)c1 71833927 OVIHQMJQDCZLSJ-OIBJUYFYSA-N 233.271 1.772 0 40 BDAB Cn1ncnc1CNC(C)(C)c1ccccc1 72296286 MNUPVRSMKNPSRU-UHFFFAOYSA-N 230.315 1.840 0 40 BDAB CC[S@](=O)CC(=O)NCCC1CCCCC1 95417709 IELCQYLIQBIXGM-MRXNPFEDSA-N 245.388 1.842 0 40 BDAB COc1ccc(N)cc1C(=O)OC(C)C 20155967 DDYGFWJGKIKYHP-UHFFFAOYSA-N 209.245 1.843 0 40 BDAB C[C@H](NC(=O)NC1CC1)c1cccnc1 20538908 SLUZKXHCKCYZRL-QMMMGPOBSA-N 205.261 1.604 0 40 BDAB COCc1nn(-c2ccccn2)c(N)c1C 26512281 SUBHCRCJYFWLKU-UHFFFAOYSA-N 218.260 1.304 0 40 BDAB CCC[C@H](C(=O)O)N1C[C@H](C)O[C@@H](C)C1 22122681 TVSGFMYHAZMXDV-LPEHRKFASA-N 215.293 1.349 0 40 BDAB Cc1ccc([C@H]2CC(=O)Nc3ncnn32)cc1 38222989 PPGQAQGGYZQMPH-SNVBAGLBSA-N 228.255 1.518 0 40 BDAB CCOC(=O)c1csc(N2CCCC2)n1 39613813 RABHEYZDUXRSLO-UHFFFAOYSA-N 226.301 1.920 0 40 BDAB Nc1c(-c2ccc(O)cc2)nc2cnccn12 72373436 MFKMYJZRCPCEQH-UHFFFAOYSA-N 226.239 1.684 0 40 BDAB CSc1ncc2cc(C)c(O)nc2n1 34049938 BETPKCCUZWUHNW-UHFFFAOYSA-N 207.258 1.761 0 40 BDAB c1cncc(-c2cnc([C@@H]3CCCN3)cn2)c1 72386805 HTIRNDSOZOMIST-NSHDSACASA-N 226.283 1.963 0 40 BDAB CO[C@H]1CCN(Cc2sc(C)nc2C)C1 336342989 VTQJWDLOFMGFAL-JTQLQIEISA-N 226.345 1.981 0 40 BDAB Cc1nonc1CN1C(=O)c2ccccc2C1=O 76556510 FISFXAGIYLAFTD-UHFFFAOYSA-N 243.222 1.174 0 40 BDAB Clc1ncnc2c1CN(C1CC1)CC2 72221039 MNIUVQUFLIAVQT-UHFFFAOYSA-N 209.680 1.651 0 40 BDAB CCCNC[C@@H](C)C(=O)OC(C)(C)C 47219038 TVXIOFIPJAZFTL-SECBINFHSA-N 201.310 1.964 0 40 BDAB NC(=S)c1nc(C2CC2)n2ccccc12 225744752 MOMHRQXBLBPSMI-UHFFFAOYSA-N 217.297 1.846 0 40 BDAB CC(=O)Cn1ccc(=O)c2ccccc21 40164139 FVPQWQXHOYLPOD-UHFFFAOYSA-N 201.225 1.591 0 40 BDAB biogenic CC(C)(C)Nc1ccc(N)cc1C(N)=O 44375811 IVQSRYRMPDPVFN-UHFFFAOYSA-N 207.277 1.578 0 40 BDAB Cc1nc(C(N)=O)c2ccccc2c1C 225747508 SBJLUGZWXLDCSQ-UHFFFAOYSA-N 200.241 1.951 0 40 BDAB Nc1ncnc(Nc2cc(F)c(F)c(F)c2)n1 40175493 GBUXOKRPKNAHFW-UHFFFAOYSA-N 241.176 1.615 0 40 BDAB CN1CC[C@]2(C1)C(=O)N(C)c1ccccc12 96244805 RXLINJUPWMMDFV-CYBMUJFWSA-N 216.284 1.236 0 40 BDAB Cc1cc(O)c(C(=O)O)c(=O)n1-c1ccccc1 95094161 XVVMYONBRYUQJZ-UHFFFAOYSA-N 245.234 1.550 0 40 BDAB N=C(N)NCc1csc(C2CCC2)n1 95093886 FXLLDMFCOWIING-UHFFFAOYSA-N 210.306 1.394 0 40 BDAB CC(C)(C)Cc1cc(NS(C)(=O)=O)n[nH]1 97098382 TWAJKQPKZQVQCT-UHFFFAOYSA-N 231.321 1.370 0 40 BDAB CCS(=O)(=O)C[C@@H](N)c1cccc(C)c1 96524762 FWCHQTLEIBUFBV-LLVKDONJSA-N 227.329 1.430 0 40 BDAB CCN1C(=O)C[C@H]2C(=O)c3ccccc3[C@H]21 521396080 TZAIKMYLAFRQIT-ZYHUDNBSSA-N 215.252 1.792 0 40 BDAB C[C@H]1C[C@H]1C(=O)NC(C)(C)CCC(=O)O 50194908 WUQFUPFWBVBGMC-JGVFFNPUSA-N 213.277 1.402 0 40 BDAB COC(=O)[C@H](O)c1cccc(C(F)(F)F)c1 50974480 UHJIVXDTWHRCAF-MRVPVSSYSA-N 234.173 1.912 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](O)[C@@H]21 261508861 XTEBUCCBQRIZOA-XHNCKOQMSA-N 213.277 1.377 0 40 BDAB CCOC(=O)CCC(=O)N(CC)CC 1599410 ILXMMLXNGGTPIM-UHFFFAOYSA-N 201.266 1.198 0 40 BDAB Cc1csc(OC[C@@H]2CCCNC2)n1 51883161 FCMZNEPVPAIHQD-SECBINFHSA-N 212.318 1.830 0 40 BDAB Cc1cc(C(=O)O)nc(C(F)(F)F)n1 74188067 VKOUHIRYZHKQOR-UHFFFAOYSA-N 206.123 1.502 0 40 BDAB in-vitro CC(=O)N1CCCN(CC(F)(F)F)CC1 74233290 WWGMSMKXEGEJMB-UHFFFAOYSA-N 224.226 1.103 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2c1ncc(Cl)cn1 93537241 IPKFFKUTMOHIFK-ULKQDVFKSA-N 239.706 1.622 0 40 BDAB Oc1ccc(Br)c(O)c1F 98210643 DEBFVVVPUQQHBK-UHFFFAOYSA-N 206.998 1.999 0 40 BDAB CC(C)N1CCC(Oc2ncc(F)cn2)CC1 200267338 JQQKOURCQHCESQ-UHFFFAOYSA-N 239.294 1.867 0 40 BDAB O=C(O)c1c(O)cncc1Br 169806036 GGCQQVAVYIVUHT-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB O=C(/C=C/c1ccccc1)N1CCCC1=O 236930 NFZJMRAKWPGACP-CMDGGOBGSA-N 215.252 1.849 0 40 BDAB O=C(CC1CC1)N1[C@H]2CC[C@H]1CC(O)C2 111212879 OBGYPJZLERHSNC-UWVGGRQHSA-N 209.289 1.301 0 40 BDAB COc1ccc(C[C@@H](C)N)c(OC)c1OC 2015689 LWDQPPLPHGXYLG-MRVPVSSYSA-N 225.288 1.602 0 40 BDAB in-vitro CC(C)N(C)[C@H]1CC[C@H](NCCO)CC1 247988538 JTCDTDLLVHAHFF-HAQNSBGRSA-N 214.353 1.220 0 40 BDAB Cn1cc([C@@H](N)c2ccc(F)cc2)cn1 26513664 VATVWSAVGRBYFG-NSHDSACASA-N 205.236 1.607 0 40 BDAB in-vitro CC(C)(C)CNC(=O)C(=O)NCc1ccccc1 5379596 QZYDNSCRQTYPBB-UHFFFAOYSA-N 248.326 1.465 0 40 BDAB CC1=NNC(=O)C[C@@H]1[C@H](O)c1ccc(F)cc1 5757820 TYNRWEDHXYLJOQ-CMPLNLGQSA-N 236.246 1.371 0 40 BDAB CC[C@@H](Oc1ncn(-c2ccccc2)n1)C(=O)O 161278922 ZCMHWRYBAMKDCP-SNVBAGLBSA-N 247.254 1.509 0 40 BDAB CC(=O)OC/C=C/CCCOC(C)=O 1632748 NYJISFRHMZRGHL-HWKANZROSA-N 200.234 1.449 0 40 BDAB Cc1nnc(N(C)[C@H]2CC[C@@H]2O)c2ccccc12 585297286 AERISIWZZUHVAA-STQMWFEESA-N 243.310 1.898 0 40 BDAB COc1ncccc1CNC(=O)[C@@H]1C[C@H]1C 30307544 PXYPYRDXLXBYJE-PSASIEDQSA-N 220.272 1.362 0 40 BDAB O=C(c1ccncc1)N1CCC2(CC1)OCCO2 31180078 HVORKCAVTZHDEQ-UHFFFAOYSA-N 248.282 1.061 0 40 BDAB COCCSCC(=O)N1CCC[C@H](C)C1 40505905 KMCXMXAOUKMTQG-JTQLQIEISA-N 231.361 1.625 0 40 BDAB COC(=O)CCC(=O)Nc1ccc(F)cc1 257193 DYEYFPKFHWOFRV-UHFFFAOYSA-N 225.219 1.717 0 40 BDAB CC(=O)OCC(=O)Nc1cccnc1Cl 115941 RDVDPSGPUAYLQD-UHFFFAOYSA-N 228.635 1.237 0 40 BDAB CCNC(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C 167272 PDHDARKGOWOPFL-OLZOCXBDSA-N 223.316 1.908 0 40 BDAB Cc1ccc(N2CC[C@@H](C(=O)O)C2=O)cc1C 11890867 XDTJOZZZMUUAAV-LLVKDONJSA-N 233.267 1.741 0 40 BDAB in-vitro Cc1cc(Nc2ccc(O)cc2)nc(N)n1 1607982 BXFDVDDEMCLBOX-UHFFFAOYSA-N 216.244 1.816 0 40 BDAB CC(C)(O)[C@@H](c1ccccc1)S(=O)(=O)O 1681755 KAKOSAMGMUZFQW-SECBINFHSA-N 230.285 1.386 0 40 BDAB CNc1nc(C(F)(F)F)nc(Cl)c1N 1691460 DRFWHZKIYVGZHK-UHFFFAOYSA-N 226.589 1.773 0 40 BDAB CCCCCC[C@H]1C[C@@H](CO)OC1=O 2105869 IZAZUIQFHDAJRX-UWVGGRQHSA-N 200.278 1.881 0 40 BDAB biogenic CCCOc1ccc([C@H]2CC(=O)NC(=O)N2)cc1 2279306 RBJMSMSVXHHIHV-LLVKDONJSA-N 248.282 1.746 0 40 BDAB CC(=O)O[C@@H]1CC[C@@H]2CC(=O)CC[C@]2(C)[C@@H]1O 4974868 POOOOEFXBLQINJ-JHEVNIALSA-N 240.299 1.448 0 40 BDAB CC(C)(C)OC[C@H](O)CNC1CCCC1 2639118 RDGBBXMMLZBPSX-LLVKDONJSA-N 215.337 1.695 0 40 BDAB Nc1ccc(N2CCOCC2=O)c(Cl)c1 59549904 GCQFJYMKCROIPH-UHFFFAOYSA-N 226.663 1.285 0 40 BDAB C[C@@H]1CN(Cn2ncn(C)c2=S)C[C@@H](C)O1 21959006 DQOCTRXQVYPZTB-RKDXNWHRSA-N 242.348 1.018 0 40 BDAB C[C@@H]1CNCCN1CCCOc1ccccc1 54372719 CLLVKAHVFFVNPV-CYBMUJFWSA-N 234.343 1.749 0 40 BDAB Cc1nc2sc(C(=O)O)cn2c1C=O 1535538978 VUQXJEAXTHRVSR-UHFFFAOYSA-N 210.214 1.215 0 40 BDAB N[C@H]1CCCN(CC(=O)c2cccs2)C1 50149794 XPVQHNSFHNEGAJ-VIFPVBQESA-N 224.329 1.354 0 40 BDAB CCO[C@@H](CNC)c1ccccc1OC 50482219 ILPZROBFOHIYAI-LBPRGKRZSA-N 209.289 1.992 0 40 BDAB COC[C@@H](C)NC(=O)c1cccc(C)n1 24754260 MJLXRAQLDYLGTR-SECBINFHSA-N 208.261 1.155 0 40 BDAB c1cc(CNC[C@@H]2CN(C3CC3)CCO2)ccn1 106379688 YHSZCBOBLJODIW-CQSZACIVSA-N 247.342 1.034 0 40 BDAB O=C(O)[C@@H](O)c1ccc(Cl)c(F)c1 43391582 ROTUDQOEQLDQOF-ZETCQYMHSA-N 204.584 1.597 0 40 BDAB O=C(O)[C@@]12CCC[C@H]1CN(CC1CC1)C2 34927155 JEJLOBFIYARNBY-CMPLNLGQSA-N 209.289 1.583 0 40 BDAB in-vitro NC1CCN(c2cnc3ccccc3n2)CC1 44029864 HEVYFAFELWIWMT-UHFFFAOYSA-N 228.299 1.557 0 40 BDAB COc1cccc(CC(=O)N2CCC[C@H]2CN)c1 107914937 FGJHEHZYGPOUHE-LBPRGKRZSA-N 248.326 1.187 0 40 BDAB NNc1nccnc1Oc1ccc(F)cc1 57352301 DUIPCDCKEAKQOH-UHFFFAOYSA-N 220.207 1.694 0 40 BDAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 2047976 XBVKEJXBZSEZMZ-LLVKDONJSA-N 238.674 1.785 0 40 BDAB in-vitro C[C@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)O)C2=O)C1(C)C 100314836 WQESTXBGOYWEQR-LKHWLPBLSA-N 232.301 1.124 0 40 BDAB CC(C)CC(=O)NCCCN1CCCC1 58430836 SMCRCQRUAWSQLK-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)O 12769722 CQQUJYBDIREBBN-UHFFFAOYSA-N 210.233 1.074 0 40 BDAB CN(C[C@@H]1CCCO1)C(=O)/C=C/c1cccnc1 69896940 BZXIKRUNOSMKIB-YBJDMEARSA-N 246.310 1.732 0 40 BDAB NCCc1ccc(NC(=O)c2cc[nH]n2)cc1 62775157 XFRYBCABRHOWKD-UHFFFAOYSA-N 230.271 1.163 0 40 BDAB Cc1csc([C@H](C)NC(=O)[C@@H]2CCCN2)n1 70651381 NXQIDQFBHKZODV-IUCAKERBSA-N 239.344 1.381 0 40 BDAB CCOc1cc(C(=O)OC)c(N)cc1OC 39040491 BDUDCBNHFCERIU-UHFFFAOYSA-N 225.244 1.463 0 40 BDAB CN(CCC(F)(F)F)CC(=O)N1CCC1 64634875 ISYYRNPDDGOQEY-UHFFFAOYSA-N 224.226 1.103 0 40 BDAB Cc1ccsc1CNCCNC[C@H](C)O 23254516 KBMAJWIPXKQATR-JTQLQIEISA-N 228.361 1.117 0 40 BDAB CCCC(=O)Nc1ccc(O)cc1C(=O)O 4550982 DNKJTYBIVDBGMS-UHFFFAOYSA-N 223.228 1.829 0 40 BDAB CCNS(=O)(=O)c1ccc(F)c(C)c1 9061922 KUQHNWCXLAZEMR-UHFFFAOYSA-N 217.265 1.432 0 40 BDAB O=C(NCc1ccccc1F)C1CCNCC1 19409568 ZHAFQUSHNYHTHE-UHFFFAOYSA-N 236.290 1.442 0 40 BDAB Nc1nnc(SCCc2ccncc2)s1 9156560 VJRMLYDNSPJUFK-UHFFFAOYSA-N 238.341 1.850 0 40 BDAB CCN(C(=O)CCn1cccn1)C1CC1 69348140 QPZYUUGBLVEDGU-UHFFFAOYSA-N 207.277 1.284 0 40 BDAB Cc1cc(C(=O)Nc2ccn(C)n2)c(C)o1 27915625 MRGCOUXLUBYWNK-UHFFFAOYSA-N 219.244 1.882 0 40 BDAB O[C@H](CN1CCOCC1)c1ccc(F)cc1 19784984 RPSLJOSNVMONBV-GFCCVEGCSA-N 225.263 1.191 0 40 BDAB CN(C)c1ccc(N2CCNCC2)cc1 8374469 GRJIAPLFQXLDJJ-UHFFFAOYSA-N 205.305 1.162 0 40 BDAB in-vitro CCCCNC(=O)[C@@H]1CC[C@@H](C)N(C(C)=O)C1 72028942 HOLNRCTZRZNIKV-ZYHUDNBSSA-N 240.347 1.550 0 40 BDAB O=C(O)C1(c2cc(Br)ccn2)CC1 96894039 XBAWKFQBUSVFSL-UHFFFAOYSA-N 242.072 1.960 0 40 BDAB CCCNC(=O)Cn1ccnc1SC 97083794 GEOXRAZTKTUESY-UHFFFAOYSA-N 213.306 1.131 0 40 BDAB C[C@@H]1C[C@H]1NC(=O)CCc1ccc(C(=O)O)cc1 97036703 NZUZZTOOBFSNBL-BXKDBHETSA-N 247.294 1.842 0 40 BDAB CCSCCC(=O)NCCn1cc(C)cn1 84812054 NNMKQKOSGONNFA-UHFFFAOYSA-N 241.360 1.451 0 40 BDAB COCc1nc(-c2cnn(C)c2)cs1 98013124 FKNNPJQAIXAKKP-UHFFFAOYSA-N 209.274 1.690 0 40 BDAB O=C1N(c2cccc(F)c2)Cc2nnc(O)n21 1547201307 YUYDYVOGHLQXQS-UHFFFAOYSA-N 234.190 1.111 0 40 BDAB C[C@@H](NCCn1cccn1)C1CCOCC1 89514700 UFHHPMLCDKOTKZ-LLVKDONJSA-N 223.320 1.288 0 40 BDAB CCc1c2cc(O)c(OC)cc2cc[n+]1C 68602017 XJVUQFGYECWKEH-UHFFFAOYSA-O 218.276 1.941 0 40 BDAB CCCCn1cc2c(C(=O)O)cc(=O)[nH]c2n1 22637867 IRLHCQDKOSIMFX-UHFFFAOYSA-N 235.243 1.223 0 40 BDAB COc1ccc(-n2ccnc(OC)c2=O)cc1 4483697 KMVHLDNUMDFNLL-UHFFFAOYSA-N 232.239 1.250 0 40 BDAB Cc1cn(C[C@H](C)C(=O)O)nc1C(F)F 408716932 STZQWPOERKLANI-LURJTMIESA-N 218.203 1.850 0 40 BDAB O=C(O)c1cc([S@@](=O)O)c(F)cc1F 39186715 HLYBFUYYTYPSFG-UHFFFAOYSA-N 222.168 1.244 0 40 BDAB COCCCNC(=O)/C=C/c1cccc(N)c1 33465160 RFYAHVJUKBHRKP-VOTSOKGWSA-N 234.299 1.435 0 40 BDAB O=C(c1ccccn1)N1CC[C@@H](c2cc[nH]n2)C1 72187566 GKXHFNQPUACVET-SNVBAGLBSA-N 242.282 1.434 0 40 BDAB CNCCCC(=O)N1c2ccccc2C[C@@H]1C 37610653 QQZPKELECJJYOT-NSHDSACASA-N 232.327 1.964 0 40 BDAB Cc1nc(N)ccc1[C@H]1CCCCN1C=O 72218593 OFKYBMQCQVOZCW-LLVKDONJSA-N 219.288 1.656 0 40 BDAB CCS(=O)(=O)C[C@H](CO)C1CCCCC1 217770986 YWNCIFLMKSLWLJ-NSHDSACASA-N 234.361 1.610 0 40 BDAB CCn1c(C)nnc1COc1cccnc1C 181701379 XZBPNSLEALYSTP-UHFFFAOYSA-N 232.287 1.889 0 40 BDAB C1CCc2[nH]c([C@H]3CCCNC3)nc2C1 76121476 GKVVMQNOPVPKRS-VIFPVBQESA-N 205.305 1.756 0 40 BDAB CCC[C@@H](N)CN1CCN(c2ccccn2)CC1 36873549 DKYXFNYIWDCRTP-CYBMUJFWSA-N 248.374 1.331 0 40 BDAB COC(=O)[C@H]1CCc2nc(SC)ncc2C1 217768666 APQGZNFJFXBDET-ZETCQYMHSA-N 238.312 1.476 0 40 BDAB CCc1ncc(C(=O)O)c(N2CCCC2)n1 49469003 WREUISHVKNBWRR-UHFFFAOYSA-N 221.260 1.337 0 40 BDAB CO[C@H](C)c1noc(CNC(=O)C(C)(C)C)n1 85248332 VQXWVBJMNWMMMJ-SSDOTTSWSA-N 241.291 1.439 0 40 BDAB Cc1nc(CS(=O)(=O)c2ccccc2)no1 47622386 FWROZQOSXZEZTA-UHFFFAOYSA-N 238.268 1.352 0 40 BDAB CN(CCOC(=O)N(C)C)Cc1ccsc1 195560926 BUEMZONXVHAGAC-UHFFFAOYSA-N 242.344 1.878 0 40 BDAB CN(C(=O)Cc1ccccc1F)c1nncn1C 95467836 XAQLJSKUIBHSLP-UHFFFAOYSA-N 248.261 1.160 0 40 BDAB CCn1cc([C@@H](O)C2(C(=O)O)CCC2)cn1 95093793 QQIDTVQTVCWDDQ-SECBINFHSA-N 224.260 1.191 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](N)C[C@@H]1F 238107098 VYORQYIYWDBGCN-HRDYMLBCSA-N 232.299 1.729 0 40 BDAB Cc1cnc([C@@H](NS(C)(=O)=O)C2CC2)s1 98013661 YVJYUOWIQUNGNF-QMMMGPOBSA-N 246.357 1.452 0 40 BDAB C=CC(=O)NCC1(O)CCC(C)(C)CC1 83469290 WKHSCHDIEVDTDI-UHFFFAOYSA-N 211.305 1.620 0 40 BDAB CCCNCc1ccnn1CC(F)(F)F 256049643 ATDDZCCKZFYHEI-UHFFFAOYSA-N 221.226 1.945 0 40 BDAB CC(C)Cn1cc(CNCc2ccnn2C)cn1 256050835 GQYALMNIRSETOK-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB COC1CCN(Cc2ccncc2)CC1 265426225 LBDIXWVWFXWRPM-UHFFFAOYSA-N 206.289 1.692 0 40 BDAB c1nn(CC2CC2)cc1CNC[C@H]1CCCO1 575415170 QXZXFBSYKHWXQV-CYBMUJFWSA-N 235.331 1.562 0 40 BDAB COCC(=O)Nc1ccc(OC)c2ncccc12 48947997 PNUBHKRJUARUTR-UHFFFAOYSA-N 246.266 1.828 0 40 BDAB CC(C)(N)COc1ncccc1Br 70838459 IWVDTWLXFNKAOD-UHFFFAOYSA-N 245.120 1.960 0 40 BDAB in-vitro O=c1c2cccc(F)c2cnn1[C@@H]1CCC[C@H]1O 899356826 UQEAHOFFYINZCW-VXGBXAGGSA-N 248.257 1.622 0 40 BDAB C=CC(=O)NCCP(=O)(OCC)OCC 90475503 PQSCCOKWHTUXTK-UHFFFAOYSA-N 235.220 1.555 0 40 BDAB CCCO[C@@H]1CCCN([C@H](C)C(=O)N(C)C)C1 108083718 BKIXVAGWEMOMFB-VXGBXAGGSA-N 242.363 1.354 0 40 BDAB O=C1C=CC(=O)N1c1ccc(F)c(F)c1 97784 BVNOVCCMWCOYQL-UHFFFAOYSA-N 209.151 1.394 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CO)OCC12CC2 307221077 IKYQXSSDWRYNKR-VIFPVBQESA-N 243.303 1.147 0 40 BDAB Cn1nnnc1SC[C@H]1CC1(Cl)Cl 2230808 BQUVTEHBHRLCFL-SCSAIBSYSA-N 239.131 1.496 0 40 BDAB CN(C)[C@]12CCCCC[C@H]1S(=O)(=O)C2 5573247 ZUVUSIRWYKLPBE-ZJUUUORDSA-N 217.334 1.048 0 40 BDAB CCCCCCOC(=O)NCCSC(=N)N 5973046 XYUFTFIFNOXCDH-UHFFFAOYSA-N 247.364 1.920 0 40 BDAB C[C@H](NC(=O)NC1CCCCC1)C(=O)O 19978572 RCFOPGZRGVAKMG-ZETCQYMHSA-N 214.265 1.091 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1CCN[C@H](C(=O)O)CC1 169748345 SAARJRWQWGOTJL-IUCAKERBSA-N 243.303 1.171 0 40 BDAB Cn1ccc2cc(C[C@H]3CNCCOC3)ccc21 205672099 ACTCOVRJLYGYFR-ZDUSSCGKSA-N 244.338 1.957 0 40 BDAB COC(OC)c1nc2ccccc2c(=O)[nH]1 2627763 DHYBRTPMJKSWII-UHFFFAOYSA-N 220.228 1.215 0 40 BDAB in-vitro Cc1nnc(O[C@@H]2CCC[C@H]2N(C)C)s1 585652159 LMNOZMREDBYTBD-RKDXNWHRSA-N 227.333 1.708 0 40 BDAB O=C(Nc1ccccc1F)[C@@H]1COCCO1 33146344 QRKYBQIPWFFXGO-JTQLQIEISA-N 225.219 1.180 0 40 BDAB CCC(=O)[C@@]12[C@@H]3O[C@@H]3C(=O)[C@H]1[C@H]1C=C[C@H]2C1 239562530 AQVFGRJXNKXYLX-XGHWKJNMSA-N 218.252 1.124 0 40 BDAB C[C@H]1Cn2ncc(Br)c2O1 2088617681 YLFRHIOGCQCFOY-BYPYZUCNSA-N 203.039 1.427 0 40 BDAB CN1CC[C@@H](Oc2ncnc3cc(F)ccc23)C1 585655207 WULJNVQFFPQTDC-SNVBAGLBSA-N 247.273 1.852 0 40 BDAB CC(C)(C)N1CC(Oc2ccc3nccn3n2)C1 585651033 JDUHLFNSZMEBDB-UHFFFAOYSA-N 246.314 1.591 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)c1ccccc1 1583688 WIJPGRLOJGSUFK-VXGBXAGGSA-N 219.284 1.720 0 40 BDAB CON(C)C(=O)c1ccn(-c2ccc(F)cc2)n1 40513875 UGNUQIVOMAMFIF-UHFFFAOYSA-N 249.245 1.645 0 40 BDAB O=C(NCCCn1ccnc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101289988 AMPGTEOZFIESHK-UPJWGTAASA-N 247.342 1.826 0 40 BDAB C[C@H](N)c1nc(-c2ccc3c(c2)OCO3)c[nH]1 36872214 DACBOSOPMUBTSC-ZETCQYMHSA-N 231.255 1.825 0 40 BDAB in-vitro O=C1CCC(C(=O)NC2CCCCCC2)=NN1 7167205 DAOAYGSWDSQICA-UHFFFAOYSA-N 237.303 1.091 0 40 BDAB C[C@@H]1C[C@H]1C(=O)OCC(=O)c1ccc[nH]1 2644881 YWFQOGZCCCJDIK-HTQZYQBOSA-N 207.229 1.397 0 40 BDAB Cc1ccc2cc(CCN)c(=O)[nH]c2c1 11980270 KRWHBJSGMFFHOJ-UHFFFAOYSA-N 202.257 1.338 0 40 BDAB CCOC(=O)CC1O[C@H]2CCCC[C@@H]2O1 1600134 DNWWNDAYSZGGBV-IUCAKERBSA-N 214.261 1.624 0 40 BDAB COC(=O)COc1ccc(Cl)cc1C(=O)O 1673938 UFUADGZPRSGVEU-UHFFFAOYSA-N 244.630 1.590 0 40 BDAB CCn1nccc1C(=O)N1CCCC[C@H]1C 2780782 QYUBJOLSZBYBHL-SNVBAGLBSA-N 221.304 1.918 0 40 BDAB Cn1cc(/C=C/C(=O)Nc2ccncc2)cn1 32726088 PVVAIAXVTZSPCN-NSCUHMNNSA-N 228.255 1.467 0 40 BDAB CC(C)NCCNC(=O)c1cccs1 4498187 OKRSNPLAOFXFPT-UHFFFAOYSA-N 212.318 1.476 0 40 BDAB CC(C)(C)NS(=O)(=O)c1ccccc1CN 22171035 ARJLJEDVAZLVPJ-UHFFFAOYSA-N 242.344 1.222 0 40 BDAB O=c1c2c([nH]c3ccc(Cl)cc13)CCNC2 70451503 MUKOGMIWHHOVNR-UHFFFAOYSA-N 234.686 1.827 0 40 BDAB CN(CCO)c1ccc(C(F)(F)F)cc1N 37383183 JXBZOMYIVXCZKV-UHFFFAOYSA-N 234.221 1.716 0 40 BDAB COc1ccc(NC(=O)C=C(C)C)cn1 22928857 CYRBHFOVPIDJEW-UHFFFAOYSA-N 206.245 1.995 0 40 BDAB Cc1ccc(NC(=O)N2CCC(O)CC2)cc1 23623062 HVBKVNAXQZDYBQ-UHFFFAOYSA-N 234.299 1.984 0 40 BDAB CN(C(=S)NC(=O)C1CC1)c1ccccc1 1003824 XAZVUBBTIWOYCG-UHFFFAOYSA-N 234.324 1.934 0 40 BDAB COC(=O)/C(=C/c1ccc(OC)cc1)NC(C)=O 34091430 PLMBBMLMWFQODO-WQLSENKSSA-N 249.266 1.345 0 40 BDAB CC(=O)c1ccccc1OC[C@H]1CCNC1 42771448 HDXRKCDKGSWOMK-NSHDSACASA-N 219.284 1.878 0 40 BDAB c1cncc(OC2C[C@@H]3CC[C@H](C2)N3)c1 118663216 ULEPSAODLCYTMU-DHHPTOIESA-N 204.273 1.743 0 40 BDAB Cc1cc(C(=O)O)nc(N2CCCCCC2)n1 54832935 ADEGNJYWDOSAMS-UHFFFAOYSA-N 235.287 1.864 0 40 BDAB CC(=O)OCC(=O)Nc1ccc(C)c(F)c1 3293622 WFAIXOLGWWGGEW-UHFFFAOYSA-N 225.219 1.636 0 40 BDAB Cc1cccc(-c2noc(CC(=O)O)n2)c1 20269087 IPLCCGXPZYOURE-UHFFFAOYSA-N 218.212 1.672 0 40 BDAB Cc1ccnc(NC(=O)c2cnn(C)c2)c1 27937581 RKEBIDSDKTUAIT-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB Cc1ccc(CNC(=O)C2CCOCC2)cn1 58293587 HJJFCHMYILUGDZ-UHFFFAOYSA-N 234.299 1.433 0 40 BDAB Cc1ccc(NC(=O)c2cc(C)no2)nc1 28575574 DHJWGESFFMYZAU-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB Cc1ccc(NC(=O)N2CCC[C@@H](O)C2)cc1 12894098 CXUGORKMNUOWJX-GFCCVEGCSA-N 234.299 1.984 0 40 BDAB CCN(CCC(=O)O)C(=O)Cc1cccs1 38023005 GUZBTOUIEKOVKD-UHFFFAOYSA-N 241.312 1.614 0 40 BDAB CNC(=S)Nc1ccccc1C(=O)OC 13812246 FEZRLGMCOWVKPH-UHFFFAOYSA-N 224.285 1.389 0 40 BDAB COCCSc1nnc(NC(C)=O)s1 4510428 GERCSAMBVNEBKK-UHFFFAOYSA-N 233.318 1.235 0 40 BDAB COC(=O)CCCN1CCOC[C@H]1C1CC1 90008415 CWEZNCHIIGUPEH-NSHDSACASA-N 227.304 1.050 0 40 BDAB Cc1ccc(C(=O)NC[C@H]2CCCNC2)cc1 19276836 PBZRSXZRJDXLLM-LBPRGKRZSA-N 232.327 1.724 0 40 BDAB COC[C@@H](C)Nc1ccc(-n2ccnn2)cc1 97095647 HKHOOUADYOVGSJ-SNVBAGLBSA-N 232.287 1.714 0 40 BDAB COc1ccc(C[S@@](=O)CCO)c(Cl)c1 97046707 XYAYBJIZAFTOKA-OAHLLOKOSA-N 248.731 1.590 0 40 BDAB CCc1nn(C)cc1CN1CCCSCC1 97058707 AMEWSLAKNKWOQB-UHFFFAOYSA-N 239.388 1.921 0 40 BDAB O=C(NC1CC1)c1ccccc1NC(=O)C1CC1 9313885 WRAYMCMCRNZSOF-UHFFFAOYSA-N 244.294 1.927 0 40 BDAB C[C@H]1[C@@H](C(=O)O)CCN1c1ccccc1 96300639 NHNOUTFQKIQWLT-ONGXEEELSA-N 205.257 1.986 0 40 BDAB in-vitro Cc1cccc([C@@H]2CCCN2S(C)(=O)=O)n1 72381704 GRYCQRALSNTAKA-NSHDSACASA-N 240.328 1.487 0 40 BDAB Cc1[nH]c2c(c1C(=O)O)C(=O)C[C@@H](C)C2 22127051 IVXCAPIHUFEYPM-YFKPBYRVSA-N 207.229 1.786 0 40 BDAB CN(CCc1nccs1)c1ncccn1 95973499 FEIFRFMJLLOONI-UHFFFAOYSA-N 220.301 1.612 0 40 BDAB C/C(=C\C(=O)OCCN1CCOC1=O)C1CC1 95954579 RBKGBVKUAQGJRD-CMDGGOBGSA-N 239.271 1.338 0 40 BDAB CC(C)(C)C(=O)NCc1ccc(NC(N)=O)cc1 95947486 WUQVAZQZUQYYML-UHFFFAOYSA-N 249.314 1.840 0 40 BDAB CCc1nsc(N2CC[C@@]3(CCOC3)C2)n1 89295515 XHHPMPGVDKNDIS-LLVKDONJSA-N 239.344 1.717 0 40 BDAB CCOc1cc(N(C)[C@H]2CCCNC2)ncn1 79438891 WUPQVCDEIBLCTR-JTQLQIEISA-N 236.319 1.064 0 40 BDAB CCC[C@@H]1CCN(CCS(C)(=O)=O)C1 75011401 DUPZQMUZIZHAHJ-SNVBAGLBSA-N 219.350 1.153 0 40 BDAB COc1ccc(C[C@H]2CCC(=O)O2)c(OC)c1 97089 DIBOBZWXYMABIA-LLVKDONJSA-N 236.267 1.952 0 40 BDAB biogenic CC(C)(C)[C@@H](O)CCNC(=O)c1ccncc1 72243057 FOIUDYHJERJECW-NSHDSACASA-N 236.315 1.609 0 40 BDAB COc1ccccc1CN(CCN)C1CC1 32013707 BGHVVWIIXYKGEY-UHFFFAOYSA-N 220.316 1.618 0 40 BDAB Cn1nc(OCC2CC2)c2cc(N)ccc21 217793752 SGTJHOOLJOLYAS-UHFFFAOYSA-N 217.272 1.944 0 40 BDAB Cc1ccnc(C2CN(C(=O)C(C)C)C2)n1 72383247 WRMHWYDGKAFGQP-UHFFFAOYSA-N 219.288 1.367 0 40 BDAB CC1(C)NC(=O)N(Cc2ccccc2F)C1=O 32910387 JIJROBKCCTUJBK-UHFFFAOYSA-N 236.246 1.656 0 40 BDAB CO[C@@H](c1ccccc1)c1noc(CN)n1 72417710 IJHPXROKYFAFAL-JTQLQIEISA-N 219.244 1.264 0 40 BDAB Cc1c(N)c(C(=O)O)nc2ccccc12 39085163 VWQVOSJSYJMOCT-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB OCCOC[C@H]1CCCN1Cc1ccccc1 79390532 WLWNWKGPQLYDRR-CQSZACIVSA-N 235.327 1.660 0 40 BDAB COc1cc([C@H](C)N)ccc1S(C)(=O)=O 39947721 JMWFOLYLQDCOJN-ZETCQYMHSA-N 229.301 1.118 0 40 BDAB COCC(=O)N1CCCC[C@@H]1c1ccnc(C)n1 72379994 SANUHXBCWUPKMD-GFCCVEGCSA-N 249.314 1.485 0 40 BDAB O=C(Cc1ccccc1)OCC1CCNCC1 42768746 QQNUWMOSOLNJPI-UHFFFAOYSA-N 233.311 1.772 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CN)C(C)(C)C 83259241 PZCDWEOQKBSMMC-QMMMGPOBSA-N 216.325 1.885 0 40 BDAB O=C(O)c1ccnc(-c2cccnc2)c1 47214419 ZGPKFTUSQWWSDH-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CC(C)CCC[C@H](O)[C@@H]1C[C@@H](CO)OC1=O 229761197 DRHZNTAKNLCGTI-DCAQKATOSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro COc1ccc(CN2CCN[C@@H](C)CC2)cc1 49661003 CFCMHELKVQNTLH-LBPRGKRZSA-N 234.343 1.879 0 40 BDAB C[C@@H](c1ccccc1)N1C[C@@H](C)O[C@@H](C(N)=O)C1 83996116 FRYGAYBIZYRVJX-NTZNESFSSA-N 248.326 1.322 0 40 BDAB O=C(O)Cc1cccc(N2CCCC2=O)c1 82656330 YWWVWWWUWFEZKC-UHFFFAOYSA-N 219.240 1.441 0 40 BDAB COC(=O)c1ccc(-c2csc(N)n2)o1 85392469 AJUXEVOQNSAKRA-UHFFFAOYSA-N 224.241 1.772 0 40 BDAB COc1c(CNC[C@H](C)O)ccc(C)c1C 95094889 LWFWABRHKIZMRL-JTQLQIEISA-N 223.316 1.782 0 40 BDAB O=C1CCC2(CCNCC2)N1Cc1ccncc1 96228317 SLAURHMSVVYALI-UHFFFAOYSA-N 245.326 1.326 0 40 BDAB NCC1(c2ccc(F)cn2)CCOCC1 98214145 AXAAAEWRFMQZOH-UHFFFAOYSA-N 210.252 1.228 0 40 BDAB CC[C@](Cl)([C@H](O)C1CC1)S(=O)(=O)CC 96520794 RNKOAFDEVCYCIJ-RKDXNWHRSA-N 240.752 1.537 0 40 BDAB C[C@H](CNS(C)(=O)=O)c1ccc(F)cc1F 98013705 RBGFJRHLUYSCOT-SSDOTTSWSA-N 249.282 1.618 0 40 BDAB CC[C@H]1[C@@H](C(=O)O)CC(=O)N1c1ccccc1 521396003 BMTVIDKHQBSNRG-QWRGUYRKSA-N 233.267 1.903 0 40 BDAB Cc1nn(C)c(F)c1CNc1cnn(C)c1C 256053801 SXISYHAPGQQSJS-UHFFFAOYSA-N 237.282 1.522 0 40 BDAB CN(C)c1nc([C@H]2CCCNC2)cn2cccc12 257322555 WGKPNHUEPZAPTJ-NSHDSACASA-N 244.342 1.867 0 40 BDAB FC(F)(F)c1ccnc([C@@H]2CCCN2)n1 57354335 UYXOJZURHVPGSE-LURJTMIESA-N 217.194 1.920 0 40 BDAB CCC1(CC)CN(S(C)(=O)=O)CCS1 390833435 HKYDFDZYLXLHTP-UHFFFAOYSA-N 237.390 1.554 0 40 BDAB COc1ccc(F)cc1C(=O)COC(C)=O 394787501 PLBOMHMIXDYMDJ-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB O=C1C[C@@H](C(=O)O)Nc2cc(F)cc(F)c21 575422622 IDFWXPONIKKJJE-ZETCQYMHSA-N 227.166 1.416 0 40 BDAB OCC1CCN(C[C@H]2CCCCO2)CC1 47958759 UQIJLYGVLUEOGV-GFCCVEGCSA-N 213.321 1.260 0 40 BDAB O=[S@@](c1cnc(Cl)cn1)C(F)(F)F 71792919 SPLGTWXOTBUKEE-CYBMUJFWSA-N 230.598 1.757 0 40 BDAB CC(C)CNC1(CO)CCSCC1 41058919 YCNQBNMPLJNQEN-UHFFFAOYSA-N 203.351 1.490 0 40 BDAB CCOC(=O)c1cc2c(s1)=NC1=CC=CCC=21 1504308212 RBXTXZQITZIPRY-UHFFFAOYSA-N 245.303 1.553 0 40 BDAB CC(=O)NC[C@H]1CN(c2ccc(C)cc2)C(=O)O1 8736746 BCBHZUHBNUKJEG-LBPRGKRZSA-N 248.282 1.456 0 40 BDAB CCCCOC(=O)N1CCC(N)CC1 114716954 HMDBMDJJDOEYHK-UHFFFAOYSA-N 200.282 1.346 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)c2ccsc2)C1 22141495 ILXKGLCCUHZDCG-QMMMGPOBSA-N 239.296 1.685 0 40 BDAB O=C(O)/C=C(\Sc1ccc(O)cc1)C(=O)O 33373972 LWHTZDZFUAEPCB-YVMONPNESA-N 240.236 1.537 0 40 BDAB COC(=O)C1=NN[C@H](c2ccc(OC)cc2)C1 5014597 HXYPIKTWKSEEQR-JTQLQIEISA-N 234.255 1.259 0 40 BDAB CCC[C@]1(C(C)C)C(=O)N=C(S)NC1=O 5561305 UZTQDUKFRUBXCX-UHFFFAOYSA-N 228.317 1.371 0 40 BDAB CCOC(=O)NC(=S)c1cccn1C 5828323 JIEGISDPDUAFRY-UHFFFAOYSA-N 212.274 1.447 0 40 BDAB O=C1O[C@H](C(=O)O)Cc2cc(Cl)ccc21 11612450 DVIYHAUVAWYWJW-QMMMGPOBSA-N 226.615 1.506 0 40 BDAB CC(C)c1cc(COCCC(=O)O)no1 12398805 WCMILWMUFHIRIJ-UHFFFAOYSA-N 213.233 1.789 0 40 BDAB Cc1[nH]c(=S)[nH]c(=O)c1CCC1OCCO1 13597298 AXYHOGCCYOMKLK-UHFFFAOYSA-N 242.300 1.046 0 40 BDAB Cc1cc2nc(CN3CCCCC3)cc(=O)n2o1 15731932 FTVBXKOVDKOADR-UHFFFAOYSA-N 247.298 1.582 0 40 BDAB COc1cccc([C@H](C(=O)O)N(C)C)c1 16873053 YGBUDLWPCYKYNQ-SNVBAGLBSA-N 209.245 1.383 0 40 BDAB c1cnc(C[C@H]2CCC[C@@H]3CNC[C@@H]32)nc1 205684454 AHCODKIFFVAIPK-IJLUTSLNSA-N 217.316 1.655 0 40 BDAB COC[C@](C)(CNC(=O)C1CCCCC1)OC 575612092 KCTUVRWNEUOOMI-ZDUSSCGKSA-N 243.347 1.734 0 40 BDAB COc1ccccc1CNC(=O)C1=COCCO1 15653569 VGOZYMYDNJTBGZ-UHFFFAOYSA-N 249.266 1.200 0 40 BDAB COC(=O)c1ccccc1[C@@H]1CCCNC1 38539380 SGQRCLIEGTXDEC-SNVBAGLBSA-N 219.284 1.940 0 40 BDAB in-vitro CCOc1cc(C(=O)NCC(C)C)ncn1 240067925 SDTMPMQCWPXHKJ-UHFFFAOYSA-N 223.276 1.261 0 40 BDAB OC[C@]12CCC[C@H]1CN(c1ncccc1F)C2 624669330 HGMYKKVVMHMSAW-GXFFZTMASA-N 236.290 1.820 0 40 BDAB Cc1cc(C)c2oc(=O)cc(CN)c2c1 41248423 GVNMDADSQXGDQN-UHFFFAOYSA-N 203.241 1.869 0 40 BDAB CN(C)c1ccc(NC(=O)c2c[nH]nn2)cc1 108868913 IJVOFULUMSQTSG-UHFFFAOYSA-N 231.259 1.123 0 40 BDAB Oc1ccc(O)c(-n2nc3ccccc3n2)c1 1589633 JLQBRVRLOLTDGE-UHFFFAOYSA-N 227.223 1.832 0 40 BDAB N[C@H]1CCN(C(=O)c2ccccc2Cl)C1 50228608 RZFSCNUSBRWNDE-QMMMGPOBSA-N 224.691 1.513 0 40 BDAB CCNc1cc(C(=O)NC2CC2)ccn1 50725517 VUDKNVNHHVBXFP-UHFFFAOYSA-N 205.261 1.406 0 40 BDAB CC[C@H](C)C(=O)NCc1ccnc(N(C)C)c1 40087495 HHMAUAKNOBVGLV-JTQLQIEISA-N 235.331 1.810 0 40 BDAB O=C(O)c1cnc(COc2ccccc2)[nH]c1=O 20134276 HGFAMXXFTBIGOY-UHFFFAOYSA-N 246.222 1.047 0 40 BDAB COC(=O)CNC(=O)c1cccc(Cl)c1 29722 DQTCDUUSFLMZQJ-UHFFFAOYSA-N 227.647 1.243 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)F 2583182 OFCALSFZTOBZCI-ZCFIWIBFSA-N 235.255 1.712 0 40 BDAB C[C@H](C(=O)O)n1cc(N)c(C(F)(F)F)n1 2537435 UVRYYASDOMPGLU-GSVOUGTGSA-N 223.154 1.130 0 40 BDAB NC(=O)c1ccc(N)cc1Br 45954319 ZSMNPTFVHFSDMV-UHFFFAOYSA-N 215.050 1.130 0 40 BDAB C1CC[C@@H]2[C@H](C1)OCCN2C[C@@H]1CCOC1 51997123 VCDLHXWNWGLPBI-XQQFMLRXSA-N 225.332 1.666 0 40 BDAB CCNc1ncnc2cc(C(=O)O)ccc12 1293139 OSXLFFPDLUKKBD-UHFFFAOYSA-N 217.228 1.760 0 40 BDAB CNOCc1ccc(C(=O)NC(C)C)cc1 1563276 NJAWEIPTMQBBGY-UHFFFAOYSA-N 222.288 1.476 0 40 BDAB CSc1nc(N)nc(C)c1Br 1672605 WQWAUILTNVJLRY-UHFFFAOYSA-N 234.122 1.852 0 40 BDAB Cc1ccc(Cn2cnc(N)c3ncnc2-3)cc1 1718931 PICLMVCKNBMRDL-UHFFFAOYSA-N 239.282 1.717 0 40 BDAB CO[C@@]12COC(=O)[C@@H]1CN(Cc1ccccc1)C2 2547043 HOJNYORDDSEUCZ-JSGCOSHPSA-N 247.294 1.060 0 40 BDAB N=C(N)SCC(=O)Nc1ccccc1 4129094 ZYDMFVWHHZHMCL-UHFFFAOYSA-N 209.274 1.252 0 40 BDAB Cc1ccccc1C[C@](C)(CN)C(=O)O 11979419 UTBKDRSXCBAXJF-GFCCVEGCSA-N 207.273 1.587 0 40 BDAB O=C(Nc1ccccc1)c1csnn1 11914438 HZJWUHQQAFRKRW-UHFFFAOYSA-N 205.242 1.790 0 40 BDAB CC[C@@H](C(=O)c1ccccc1)S(C)(=O)=O 54929921 FZQMHVNMAXXTMB-JTQLQIEISA-N 226.297 1.693 0 40 BDAB C[C@@H](CC(=O)N1CCNCC1)c1ccccc1 21952794 LZJGMEGORFZXAZ-LBPRGKRZSA-N 232.327 1.612 0 40 BDAB CCNC(=N)NCc1cccc(Cl)c1 53159069 VOZBDTLTMKIJSD-UHFFFAOYSA-N 211.696 1.974 0 40 BDAB Cc1ccc(OCCN2CCC(O)CC2)cc1 33465483 YRQSRDJZGOKVMO-UHFFFAOYSA-N 235.327 1.831 0 40 BDAB CN[C@H]1CCCN(C(=O)c2cc(C)oc2C)C1 53202407 KARHKERLCWXMKJ-NSHDSACASA-N 236.315 1.720 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccccc1F 54370298 XRWAWVRXTNJFBT-VIFPVBQESA-N 222.263 1.260 0 40 BDAB Nc1ncnn1-c1ccc(C(F)(F)F)cn1 54404506 QLRSMRMTVUGXRJ-UHFFFAOYSA-N 229.165 1.263 0 40 BDAB in-vitro COc1ccc(CNC(=O)C2CCC2)cn1 12546033 OHJJZIOEUIXOQE-UHFFFAOYSA-N 220.272 1.507 0 40 BDAB CSCc1cc(=O)n2c(C)cccc2n1 47895735 FLDJZGNDUUMARQ-UHFFFAOYSA-N 220.297 1.866 0 40 BDAB O=C(Nc1ccccc1)N(CCO)CC1CC1 58014554 KPPJALOFICVFKZ-UHFFFAOYSA-N 234.299 1.923 0 40 BDAB COc1ccc(N)c(C(=O)NC2CC2)c1 37846653 XHOHHLJZCNKJMD-UHFFFAOYSA-N 206.245 1.170 0 40 BDAB in-vitro CCc1ccccc1NC(=O)c1cc(N)n(C)n1 408715709 CQWMZWCISSYPOE-UHFFFAOYSA-N 244.298 1.817 0 40 BDAB C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C1CC1 12918733 MVGRMHFQETVXOS-VIFPVBQESA-N 247.294 1.986 0 40 BDAB COc1cccc(-n2cn[nH]c2=S)c1 13133482 KJCDYSNOKGTAPY-UHFFFAOYSA-N 207.258 1.938 0 40 BDAB in-vitro COC(=O)CNc1ccc(Cl)cc1C(N)=O 49066778 OVMQAJSECWAAGS-UHFFFAOYSA-N 242.662 1.024 0 40 BDAB O=C(O[C@@H]1CCOC1=O)c1c[nH]c2ccccc12 5090419 DDGARKIGQIJGIX-LLVKDONJSA-N 245.234 1.640 0 40 BDAB CCCNC(=O)c1cc(C)nc2c1c(C)nn2C 14815111 BGJUWKUMPYMBGN-UHFFFAOYSA-N 246.314 1.725 0 40 BDAB OCCCCNc1nc2ccccc2[nH]1 67350859 KYEHZTJJEJPXKS-UHFFFAOYSA-N 205.261 1.747 0 40 BDAB COc1ccc(SCCO)cc1OC 15440753 XIWHUMTVIMYEIB-UHFFFAOYSA-N 214.286 1.788 0 40 BDAB O=C(O)[C@@H]1CCCN(CC(F)(F)C(F)F)C1 20348879 LEDFMAQGKVHHMF-ZCFIWIBFSA-N 243.200 1.683 0 40 BDAB CC(C)N(CC(N)=O)Cc1cccc(F)c1 16419461 QMFRQIOZYKCBPB-UHFFFAOYSA-N 224.279 1.521 0 40 BDAB O[C@H]1CCCN(c2ncnc3sccc23)C1 8149465 CRDLYABAIMHGTK-QMMMGPOBSA-N 235.312 1.652 0 40 BDAB COc1ccccc1NC(=O)c1cn[nH]c1N 9238235 MEJXAYWIAFOEOJ-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB CCCCOC(=O)N[C@@H](C(=O)O)C1CC1 71618864 YSJDCYTYDTYLJP-MRVPVSSYSA-N 215.249 1.376 0 40 BDAB O=C(Cc1ccc(F)c(F)c1)N1CCCO1 97083468 RXFMXMDMUKEAIO-UHFFFAOYSA-N 227.210 1.671 0 40 BDAB CCOCC(=O)Nc1ccc(C)nc1C 94667175 ZAJOHJOGMRUEFI-UHFFFAOYSA-N 208.261 1.673 0 40 BDAB Cc1cccc(NC(=O)N2CC(N(C)C)C2)n1 97142831 KTTFQHXBDIJXAO-UHFFFAOYSA-N 234.303 1.168 0 40 BDAB Cc1cnc(C)c(N2C[C@@H](C)[C@H](C(=O)O)C2)n1 88057633 AJYRLBCUGAPCQQ-GMSGAONNSA-N 235.287 1.250 0 40 BDAB C[C@@H](c1ccccn1)N(C)CC(=O)N(C)C 95955081 MCNPBQDCQSCOJA-JTQLQIEISA-N 221.304 1.163 0 40 BDAB O=C(O)C(=O)Nc1ccccc1Br 20185150 AFRMEDAUTZUNLZ-UHFFFAOYSA-N 244.044 1.472 0 40 BDAB Cc1ccc(CC(=O)NC[C@H](O)C(C)C)cc1 89632186 LGBWEXVMTHXBAW-ZDUSSCGKSA-N 235.327 1.671 0 40 BDAB CCOC(=O)/C(C)=C/[C@H]1COC(C)(C)O1 38235919 GYGMOLHWGMLEGA-ORZBULNSSA-N 214.261 1.647 0 40 BDAB CCn1ncc(C(=O)C(F)(F)F)c1C 35655551 ILOJPSOQEZNQQC-UHFFFAOYSA-N 206.167 1.956 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2C[C@H]2C(=O)O)cc1 215949491 ACTCFKNYHNXUGL-ZJUUUORDSA-N 240.280 1.242 0 40 BDAB CNC(=O)COC(=O)CC1CCCCC1 72740005 AXWBFESNKVYIQV-UHFFFAOYSA-N 213.277 1.246 0 40 BDAB COCCNS(=O)(=O)c1ccc(F)c(C)c1 35170720 HMNRYHFHRWQQNV-UHFFFAOYSA-N 247.291 1.059 0 40 BDAB CN1C(=O)[C@H](N)[C@H]1c1ccc(Cl)cc1Cl 72228300 GHKAGPDBHJUHIQ-RKDXNWHRSA-N 245.109 1.834 0 40 BDAB NS(=O)(=O)c1cccc(-n2cccc2)c1 34382083 NJYJIILLMKJLIM-UHFFFAOYSA-N 222.269 1.125 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@@H]2C(=O)O)c1 216590828 DQOSRTNSIPPSHV-NEPJUHHUSA-N 235.283 1.425 0 40 BDAB N[C@@H](C(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1 220858399 NUDGYQKUPLHRFA-SSDOTTSWSA-N 230.607 1.333 0 40 BDAB O=C(O)[C@@H](c1ccccc1F)n1ccnc1 82116515 JLODCLJQLYCREQ-SNVBAGLBSA-N 220.203 1.696 0 40 BDAB CNC(=O)c1cc(N)ccc1NCC(C)C 225453337 UEDNBGUNJHWHSK-UHFFFAOYSA-N 221.304 1.696 0 40 BDAB O=C(O)/C=C/NC(=O)NCCc1ccccc1 222694266 SWCHKFZTVPJRCC-VQHVLOKHSA-N 234.255 1.127 0 40 BDAB CC(C)n1cc([C@H](O)C2(CN)CCC2)cn1 85395978 CUMCYGMAHDAZQE-NSHDSACASA-N 223.320 1.626 0 40 BDAB Cc1cccc(C(=O)NC[C@H]2CCOC2)n1 40516463 QXIGBPCXYBIQBR-SNVBAGLBSA-N 220.272 1.156 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](N)C1(C)C 82370862 QLAWEXSQVWRIQD-MRVPVSSYSA-N 214.309 1.733 0 40 BDAB CCOC[C@@H]1CN(CC2CC2)Cc2cnn(C)c21 96060092 SONKXFUNRVFJMJ-ZDUSSCGKSA-N 249.358 1.766 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1cccc(N)c1 96519406 REBVJAWEBBTGIX-GZMMTYOYSA-N 243.328 1.125 0 40 BDAB NCC1(NC(=O)[C@H]2CCCS2)CCCC1 69987138 KCRZISXAEVQFJF-SECBINFHSA-N 228.361 1.270 0 40 BDAB CNCCN(CCOC)Cc1cccs1 96523939 HYZLYFUEZGQUQT-UHFFFAOYSA-N 228.361 1.416 0 40 BDAB Cc1cc(CN2CC[C@H]3CNC[C@H]32)oc1C 96054111 SCGVGVAVQUFBJD-WCQYABFASA-N 220.316 1.690 0 40 BDAB CC(C)N(C)CC(=O)Nc1ccc2[nH]nnc2c1 96473278 OZLUBEPXPUGNLG-UHFFFAOYSA-N 247.302 1.237 0 40 BDAB CC(C)(C)NC(=O)N1CCC[C@H](CC(N)=O)C1 97097878 BTJMETYDUWQVQF-SECBINFHSA-N 241.335 1.082 0 40 BDAB C[C@]1(O)CCCN([C@H]2Cc3ccccc3[C@H]2O)C1 245316648 KBPZKKJOIOEQIP-ZNMIVQPWSA-N 247.338 1.492 0 40 BDAB CC1(C)CC(C)(C)[C@H](C(=O)O)OC1=O 256049569 AMDITYILONZJTE-LURJTMIESA-N 200.234 1.439 0 40 BDAB O=C(O)[C@H]1CCN(CCCOc2ccccc2)C1 62134190 TZNPDCFMGQYGDJ-LBPRGKRZSA-N 249.310 1.862 0 40 BDAB CCn1nc(N)cc1I 953025483 IZLHUDWGGHDRBK-UHFFFAOYSA-N 237.044 1.090 0 40 BDAB O=C(c1ccccc1F)N1[C@H]2CC[C@H]1CC(O)C2 107919592 CELNHOJKKIQORS-UWVGGRQHSA-N 249.285 1.954 0 40 BDAB NS(=O)(=O)Cc1cccc(Cl)c1 36924115 HNZCHWOSESAIJA-UHFFFAOYSA-N 205.666 1.129 0 40 BDAB in-vitro C[C@@H]1OC(=O)C[C@@H]1C(=O)c1ccccc1 196709050 VIPSLPMDEOPEDM-WPRPVWTQSA-N 204.225 1.821 0 40 BDAB in-vitro Nc1cnn(-c2ncc(N3CCCCC3)cn2)c1 885767751 HIJCJLWSFSZFBT-UHFFFAOYSA-N 244.302 1.235 0 40 BDAB C=CC(=O)OCCOCCOc1ccccc1 4975600 QFNYOIKHNYCFRG-UHFFFAOYSA-N 236.267 1.811 0 40 BDAB C[C@H]1C[C@@H](OC[C@H](O)CN)CC(C)(C)C1 2454819 KXHDTRSUOYXLSW-HBNTYKKESA-N 215.337 1.537 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CC[C@]1(CF)CNC2 203900198 UTDIYWYMJAHARO-NWDGAFQWSA-N 244.310 1.603 0 40 BDAB COc1c2c(cc3ccc(=O)oc13)CCO2 381730 BUNGCZLFHHXKBX-UHFFFAOYSA-N 218.208 1.737 0 40 BDAB biogenic,in-vitro COC(=O)N[C@@H](Cc1ccccc1)NC(C)=O 5663323 FGCIOYAJNGEVDF-NSHDSACASA-N 236.271 1.047 0 40 BDAB COC(=O)CSc1sccc1C=O 19872643 FBBDPBCQLDGYSB-UHFFFAOYSA-N 216.283 1.826 0 40 BDAB CCN(CC)CCNCc1ccnn1CC 159879818 YWIMGOILZRCXLZ-UHFFFAOYSA-N 224.352 1.334 0 40 BDAB CSc1n[n+]2c(C)cc(C)nc2s1 78038 OONAAUHNKQLADE-UHFFFAOYSA-N 212.323 1.616 0 40 BDAB Nc1ccc(OCC(F)(F)C(F)F)nc1 20517806 XDHROHIHKBDPTB-UHFFFAOYSA-N 224.157 1.943 0 40 BDAB in-vitro COC(=O)[C@]1(N)CCc2cc(F)ccc2C1 26896458 NNEOWIRRVOVGTQ-LBPRGKRZSA-N 223.247 1.185 0 40 BDAB in-vitro O=c1cc(CN2CCCC2)nc2ccccn12 23694993 JIGOHLQPHKJJTE-UHFFFAOYSA-N 229.283 1.290 0 40 BDAB CC(=O)N[C@@H](C(=O)N(C)c1ccccc1)C(C)C 27174414 RXHYPKQLXBJAHA-CYBMUJFWSA-N 248.326 1.810 0 40 BDAB Cc1ccccc1C(=O)N1C[C@H]2[C@H](CN)[C@H]2C1 248160870 ORYNLGHNJVTJLB-XYYAHUGASA-N 230.311 1.272 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC(N2CCCC2)C1 898616908 VYTZVOFFDQTXBQ-LBPRGKRZSA-N 234.343 1.649 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCO1 6251654 ADJBKYQHAXFIET-SNVBAGLBSA-N 235.239 1.533 0 40 BDAB NC[C@@H](c1cccc(O)c1)N1CCCC1 32021205 NKWGAFYJJLFWOL-LBPRGKRZSA-N 206.289 1.488 0 40 BDAB in-vitro O=c1cc(-c2ccccc2)sc(=O)[nH]1 32891 DRFYXLOSIRAXCF-UHFFFAOYSA-N 205.238 1.464 0 40 BDAB CCCc1noc(CN2C[C@H](C)OC[C@@H]2C)n1 45839349 FOGIXSLMNHTELL-UWVGGRQHSA-N 239.319 1.631 0 40 BDAB CC(C)(O)c1nc(-c2ccccc2)n[nH]1 276094 JTCMJLXBDATADC-UHFFFAOYSA-N 203.245 1.699 0 40 BDAB COc1cccc(CC2OCCO2)c1OC 2529062 ZAXBDMUVLULSFA-UHFFFAOYSA-N 224.256 1.619 0 40 BDAB Cc1cc(C(=O)N(CC(=O)O)CC(C)C)on1 59881986 QSKFIVZTIOYVMI-UHFFFAOYSA-N 240.259 1.166 0 40 BDAB CC(=O)N1SC(N)=N[C@@H]1c1ccccc1 366480 LQUMPKBXOTXOAY-VIFPVBQESA-N 221.285 1.510 0 40 BDAB COc1cccc(-c2nsc(=O)o2)c1 1849958 WJLUBQGCNMULCT-UHFFFAOYSA-N 209.226 1.772 0 40 BDAB CCCNC(=O)[C@]1(C)Cc2ccccc2C(=O)O1 32674211 VZOLXQSASHOFEL-AWEZNQCLSA-N 247.294 1.684 0 40 BDAB Cc1c(O)cnc2nn(-c3ccccc3)c(=N)n12 4642799 LQDDMWXZXYQIJB-UHFFFAOYSA-N 241.254 1.013 0 40 BDAB COc1cccc(CC(=O)Nc2cn[nH]c2)c1 32828002 UGOBEAHAOZNAKC-UHFFFAOYSA-N 231.255 1.600 0 40 BDAB O=c1[nH]cnc2nn(-c3ccccc3)cc12 21729397 YFMPSAJWEPELCI-UHFFFAOYSA-N 212.212 1.109 0 40 BDAB CC(C)NC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 8222056 NMMCXSLNSWNIHD-NXEZZACHSA-N 226.320 1.206 0 40 BDAB O=C(c1ccccc1)N1CCC[C@@]12CCNC2=O 8699875 OIQRTEVAOMPNDH-AWEZNQCLSA-N 244.294 1.181 0 40 BDAB CCn1ccc(C(=O)NCc2cccnc2)n1 27971198 KNXUISNPOLWBNC-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB CCn1cc(NC(=O)c2ccco2)ccc1=O 47182434 VFLLLTWJOXFIRC-UHFFFAOYSA-N 232.239 1.714 0 40 BDAB CCOC(CNC(=O)c1ccncc1)OCC 105724858 URDUXZWZKAAYQO-UHFFFAOYSA-N 238.287 1.211 0 40 BDAB in-vitro CCCn1c(O)nc(C(F)(F)F)cc1=O 1383409 YNJXTFVDOWICIX-UHFFFAOYSA-N 222.166 1.378 0 40 BDAB CNC[C@@H]1C[C@H]1c1ccc2c(c1)CCO2 54588837 NLTVUVKDKUBQBA-RYUDHWBXSA-N 203.285 1.944 0 40 BDAB CN1C[C@@H](Nc2nc3ccccc3o2)CCC1=O 84089066 IAEBKLTZVNQXLK-VIFPVBQESA-N 245.282 1.861 0 40 BDAB COC(=O)COc1ccc(C)cc1OC 20297778 PNHMSKVULBBVQW-UHFFFAOYSA-N 210.229 1.555 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccc(C)cc1F 27390678 ZGKUZCXOMFKROR-QMMMGPOBSA-N 238.262 1.597 0 40 BDAB CCC(=O)N(C)Cc1nc2ccccc2[nH]1 29329266 KJSICOXSUSEUFQ-UHFFFAOYSA-N 217.272 1.931 0 40 BDAB NC1CCN(Cc2cc(F)cc(F)c2)CC1 58827012 BPRKIKNLVZACAX-UHFFFAOYSA-N 226.270 1.888 0 40 BDAB in-vitro CCCN(CC(=O)O)C(=O)c1ccccc1 38019450 RIORURLAGZJTAR-UHFFFAOYSA-N 221.256 1.623 0 40 BDAB OC[C@@H](NCC(F)(F)F)c1ccccc1 38111710 WXPKJSBEEUBCFP-SECBINFHSA-N 219.206 1.872 0 40 BDAB COc1cccc(NC(=O)N[C@H](C)CO)c1 12980338 SXHHHOMASPFIOV-MRVPVSSYSA-N 224.260 1.198 0 40 BDAB O=c1[nH]c(-c2cnccn2)nc2ccccc12 48622877 LVAFBCMJGSYNRI-UHFFFAOYSA-N 224.223 1.380 0 40 BDAB Cc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)cn1 62912734 GVRIYVYNTWDJIX-ZDUSSCGKSA-N 248.282 1.327 0 40 BDAB COc1ccc(CO[C@@H]2CCNC2)cc1 48895438 NWRUVYODKGRQQN-GFCCVEGCSA-N 207.273 1.574 0 40 BDAB in-vitro Cc1cc(N2CC[C@H](N)C2=O)ccc1F 61118443 WHUKFAJWFNHNRU-JTQLQIEISA-N 208.236 1.198 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N[C@@H](CC(=O)O)c1ccccc1 13224130 ZQGGISHTBSBBQS-USWWRNFRSA-N 247.294 1.975 0 40 BDAB Cc1cc(C)cc(Nc2nc(=O)[nH]nc2C)c1 3947159 GFZFISMOGRICFL-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB CN(C)S(=O)(=O)N(C)CC1CCCCC1 65529131 FPDPQWCSRFKOFY-UHFFFAOYSA-N 234.365 1.305 0 40 BDAB COC(=O)Cc1ccc2c(c1)OCCO2 8732365 ROPPLJXFIOKLLY-UHFFFAOYSA-N 208.213 1.173 0 40 BDAB CCc1ccccc1Nc1nc(=O)c(C)n[nH]1 8741354 MVELCMMQPACQNW-UHFFFAOYSA-N 230.271 1.779 0 40 BDAB C[C@H]1CN(c2nc(Cl)ncc2F)C[C@@H](C)O1 15019870 NVLSOKGNEWZLSO-KNVOCYPGSA-N 245.685 1.883 0 40 BDAB Cc1c(C(=O)O)nnn1-c1ccccc1F 4943150 HOCYRMQMIPAWLX-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB in-vitro C[C@@H](c1cccs1)S(=O)(=O)CCO 83026236 NJRPEKQFJGPVQK-ZETCQYMHSA-N 220.315 1.216 0 40 BDAB COC(=O)CCNC(=O)N1C[C@@H](C)C[C@@H](C)C1 9482854 GKPRLIDVJNNKTJ-AOOOYVTPSA-N 242.319 1.237 0 40 BDAB Cc1c(Cl)nc(CC(C)C)[nH]c1=O 71790422 OHFJLPCWMHOLNM-UHFFFAOYSA-N 200.669 1.930 0 40 BDAB in-vitro CN(CCCN1C(=O)C=CC1=O)c1ccccc1 19972235 DBJCHYFZMPMUGF-UHFFFAOYSA-N 244.294 1.438 0 40 BDAB in-vitro COCC(=O)Nc1cc(C2CCCC2)nn1C 97081597 IWVMCXODLMNQRX-UHFFFAOYSA-N 237.303 1.663 0 40 BDAB Cc1cc(C(=O)NCCC2=CCCC2)[nH]c(=O)n1 95435547 WWEAPPXJHUTVDP-UHFFFAOYSA-N 247.298 1.309 0 40 BDAB CCOCCOc1cccc(-n2cncn2)c1 95454319 NDNNMAMLQUAKPP-UHFFFAOYSA-N 233.271 1.683 0 40 BDAB COC(=O)N1CCC[C@@H]1C(=O)OCC1CC1 78490195 YFVPAZQIMABVQU-SECBINFHSA-N 227.260 1.170 0 40 BDAB CCc1noc(CSCCn2cccn2)n1 89295464 SXMVMFNKCQDIGL-UHFFFAOYSA-N 238.316 1.762 0 40 BDAB COC(=O)CCCc1csc(N)n1 74941704 YSWFMWBCWKBGMX-UHFFFAOYSA-N 200.263 1.221 0 40 BDAB in-vitro COc1ccccc1NC(=O)c1ccncc1N 22073261 UZRPUMXMTATZCK-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB O=Cc1cnc2c(-c3ccncc3)cnn2c1 34781574 HFHVOWIVNFGKOZ-UHFFFAOYSA-N 224.223 1.604 0 40 BDAB NCC(=O)Nc1ccc(Cl)c(F)c1 37030503 XCKHXQJOOKDJRC-UHFFFAOYSA-N 202.616 1.376 0 40 BDAB CC(C)C[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O 2135680 CHFPMAUBZFXAIO-SSDOTTSWSA-N 249.274 1.264 0 40 BDAB biogenic O=C(O)c1cn(Cc2ccccc2)cn1 33966328 KFKAUFNAOVFMPB-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB NC(=O)c1cnn(-c2ccc(F)cc2)c1 72416889 HDZNGLDPGJRDHF-UHFFFAOYSA-N 205.192 1.110 0 40 BDAB Cc1cc2c(Cl)ncnc2nc1C(=O)O 521399465 MXPWFNSWLRCSGD-UHFFFAOYSA-N 223.619 1.685 0 40 BDAB O=C(O)C(F)(F)[S@@](=O)c1ccco1 217574061 XAOSXYODSNGVLM-ZDUSSCGKSA-N 210.157 1.065 0 40 BDAB Cc1ccc(CN(C(=O)CN)C(C)C)cc1 32013718 DMIJROTVWOOTHR-UHFFFAOYSA-N 220.316 1.691 0 40 BDAB COc1ccc(Br)cc1[C@@H](O)CN 36894215 USRLAEMRMIFVSC-QMMMGPOBSA-N 246.104 1.450 0 40 BDAB CCCNC(=O)[C@@H](C)NC(=O)c1ccoc1C 36391456 ZXFBEAMEGQUVGM-MRVPVSSYSA-N 238.287 1.233 0 40 BDAB COc1ccc(CNC(=O)N(C)C)cc1OC 30981830 ZLNOTYCGIWKJFS-UHFFFAOYSA-N 238.287 1.475 0 40 BDAB CCn1c(=O)c(CCN)cc2ccccc21 72206564 UILZLEQVMKGRAO-UHFFFAOYSA-N 216.284 1.523 0 40 BDAB CC(C)n1cc([C@H]2NCC23CCOCC3)cn1 521399159 FPLVEWDGWDXLEF-GFCCVEGCSA-N 235.331 1.905 0 40 BDAB C[C@](F)(C(F)F)[C@](F)(C(=O)O)N(F)F 71606602 PTLIJFYEFDUQGQ-WHFBIAKZSA-N 225.088 1.801 0 40 BDAB COC(C)(C)[C@H](NCc1ccccc1)C(=O)O 73633020 LJVDYDODVPNFFA-LLVKDONJSA-N 237.299 1.654 0 40 BDAB COC[C@@H](C)NC(=S)Nc1nccc(C)n1 225175294 HRNZBOQOAXALTK-MRVPVSSYSA-N 240.332 1.106 0 40 BDAB Oc1n[n+](-c2ccc(SC(F)F)cc2)no1 41154190 OZPRCFSKDNLUIA-UHFFFAOYSA-O 246.218 1.367 0 40 BDAB Cc1noc([C@H]2CCC(=O)c3cccn32)n1 329760908 QUEMHDTWJMJCLF-SECBINFHSA-N 217.228 1.745 0 40 BDAB CCCNC(=S)Nc1ncccc1O 196721548 WABMAKOWHMKVOU-UHFFFAOYSA-N 211.290 1.484 0 40 BDAB O=C(O)c1nnc2ccc(N3CCCC3)cc2n1 45930193 QXGISUCYZJTDGN-UHFFFAOYSA-N 244.254 1.323 0 40 BDAB COC(=O)c1ccc(C)c(CC(=O)O)c1 44374573 KZGVJCJKOBSZMW-UHFFFAOYSA-N 208.213 1.409 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(CC(=O)O)C1 95743069 TZFKVZIUVDYNHJ-UHFFFAOYSA-N 233.239 1.420 0 40 BDAB O=C(NC1CC1)C1CCN(CC(F)F)CC1 337319866 APNXJKUZNFDPIF-UHFFFAOYSA-N 232.274 1.242 0 40 BDAB COCc1nsc(NC(=O)C2CCC2)n1 97372285 OJTVCVCGMLWSNI-UHFFFAOYSA-N 227.289 1.423 0 40 BDAB COc1ccc2c(c1)OCC21CCNCC1 98213589 JIKLWUCNKHICNV-UHFFFAOYSA-N 219.284 1.709 0 40 BDAB COC(=O)c1cc(F)c2c(c1)CC[C@H]2N 238383614 WRIPLDISBGJDLL-SECBINFHSA-N 209.220 1.558 0 40 BDAB Cc1cccc(CN2C[C@@H]3CNC[C@@H]3C2=O)c1 96245385 KFVWYJAGDICFGL-STQMWFEESA-N 230.311 1.173 0 40 BDAB Clc1ccc2c(c1)[C@@H]1CNCCN1CC2 95081949 YMLVBOQJDMYZKG-LBPRGKRZSA-N 222.719 1.842 0 40 BDAB C[C@H]([C@H](O)c1ccc(Cl)cc1)S(C)(=O)=O 96519329 DZIDQDNDLSZXMN-XCBNKYQSSA-N 248.731 1.807 0 40 BDAB COCCn1nc(C(F)(F)F)cc1C(=O)O 98213567 MYUKZVQXWVFCEF-UHFFFAOYSA-N 238.165 1.247 0 40 BDAB COCCCNCc1cnn(CC(F)F)c1C 256050751 GINXIAFILHGFRO-UHFFFAOYSA-N 247.289 1.583 0 40 BDAB O=C(NCc1nc(C2CC2)no1)c1ccco1 48804159 CXZXBQWWESUDLF-UHFFFAOYSA-N 233.227 1.470 0 40 BDAB Nc1ccc(Br)cc1CC(=O)O 165790687 ZCGPVMWOPOSEDY-UHFFFAOYSA-N 230.061 1.658 0 40 BDAB Cc1cc(C(=O)NCc2nccs2)[nH]n1 72272770 CPDVHMFVNSZSMC-UHFFFAOYSA-N 222.273 1.105 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1N[C@@H]2CC[C@H]1C2 953095530 WMQMULJRGRUCJU-IVZWLZJFSA-N 226.320 1.652 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CN)C2(CC2)C1 307380523 FPZJBUHYHIZINM-SECBINFHSA-N 226.320 1.592 0 40 BDAB Cc1cccc2c1N[C@H](O)c1cccn1C2=O 5495715 RPYGIOCIYZTJPY-GFCCVEGCSA-N 228.251 1.901 0 40 BDAB S=c1[nH]ncn1NCc1ccccc1 5999239 KUJRVYTXNDZJRX-UHFFFAOYSA-N 206.274 1.684 0 40 BDAB N=C(N)SC[C@@H]1CCCN2CCCC[C@@H]12 17610789 XWYJFWSEMHIYBX-UWVGGRQHSA-N 227.377 1.878 0 40 BDAB CC(C)c1ncc(CN2CC[C@H](CO)C2)cn1 19453984 KKIRTSVRMWEFDO-NSHDSACASA-N 235.331 1.414 0 40 BDAB CCN(Cc1ccncc1)C[C@@H](N)C(C)C 42516898 ZBHJGBGPACUAAC-CYBMUJFWSA-N 221.348 1.887 0 40 BDAB CC(C)OC[C@@H](C)O[C@@H](C)COC[C@@H](C)O 4404574 KIRAWOHZFACTBT-GRYCIOLGSA-N 234.336 1.602 0 40 BDAB COc1ccc([C@@H](N)CN(C)C)cc1OC 19821461 NPBZJCDQBFZTQF-JTQLQIEISA-N 224.304 1.265 0 40 BDAB in-vitro COc1ccc(Br)cc1CNN 22142238 OJEALPAJWZFMAS-UHFFFAOYSA-N 231.093 1.421 0 40 BDAB O=C(c1cc(F)cc(Cl)c1)N1CC[C@@H](O)C1 268083556 JBHWYXNMLRLYRI-SNVBAGLBSA-N 243.665 1.686 0 40 BDAB O=C([C@@H]1COc2ccccc21)N1CCSCC1 95396685 GRJUSHWGBVZSBR-LLVKDONJSA-N 249.335 1.738 0 40 BDAB O=C(Nc1ccccc1)c1ccc(=O)[nH]c1 6517086 FNYXKHPILMMAKP-UHFFFAOYSA-N 214.224 1.627 0 40 BDAB Cc1cnc(C(=O)N(C)Cc2cc(C)on2)cn1 31115565 JOSUIWSVQKCDTB-UHFFFAOYSA-N 246.270 1.354 0 40 BDAB CC(C)NC1=NS(=O)(=O)c2ccccc21 148225 QTLMQEZYXQZXIS-UHFFFAOYSA-N 224.285 1.134 0 40 BDAB Cc1ccc(=O)n(Cc2ccccc2)n1 92336 HSGNMNRQMWBCSM-UHFFFAOYSA-N 200.241 1.600 0 40 BDAB CCN(CC)C(=O)CCC1(C)OCCO1 1688040 GKSDURLVKMHRKY-UHFFFAOYSA-N 215.293 1.398 0 40 BDAB CCCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O 1715232 ACIMHKHXKIDXMW-QMMMGPOBSA-N 240.303 1.575 0 40 BDAB O=Cc1c(C=O)c(O)c2ccccc2c1O 2519722 LOUSIFBWSKPXFF-UHFFFAOYSA-N 216.192 1.876 0 40 BDAB O=C(c1cc[n+]([O-])cc1)N1CCc2ccccc21 21278096 MSYGKGLPXGWKPT-UHFFFAOYSA-N 240.262 1.523 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2C)n(C)n1 2778153 XPBWRFGFOCVTIL-JTQLQIEISA-N 221.304 1.743 0 40 BDAB COc1nonc1NC(=O)c1ccccc1 3013280 CKWVVGZROSGBSH-UHFFFAOYSA-N 219.200 1.331 0 40 BDAB C[C@H](OC(=O)c1cccc2ccccc12)C(N)=O 2640548 KARSGSPZFGVBCW-VIFPVBQESA-N 243.262 1.870 0 40 BDAB CN1C(=O)S/C(=C/c2ccc(N)cc2)C1=O 6856967 FOXQDTHNUCTBTK-RMKNXTFCSA-N 234.280 1.935 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(OC)c(C)c1 9140116 HGCIXAOHDUYHNP-JTQLQIEISA-N 237.299 1.768 0 40 BDAB Cc1c(C(=O)N[C@H](C)C(=O)O)oc2ccccc12 37410155 WHRPDGVLIWQSPC-MRVPVSSYSA-N 247.250 1.944 0 40 BDAB CN(Cc1ccsc1)C(=O)c1nccnc1N 22694448 VTGIMTYFELBKLA-UHFFFAOYSA-N 248.311 1.393 0 40 BDAB COc1ccc(-c2nnc(N)s2)cc1F 61669174 ADMXXGRRJTXPDG-UHFFFAOYSA-N 225.248 1.935 0 40 BDAB Cc1cc(NC(=O)CC[C@@H]2CCCO2)n(C)n1 47489578 QHKGGYIGLSROKY-JTQLQIEISA-N 237.303 1.626 0 40 BDAB N=C(N)COc1cccc(Br)c1 55364096 SBDJSNKEYVPMJB-UHFFFAOYSA-N 229.077 1.764 0 40 BDAB CCN(CC)C(=O)CC[C@H]1CCCCN1 50931180 KKIWEIUOJUCGLT-LLVKDONJSA-N 212.337 1.777 0 40 BDAB COC(=O)[C@@H]1CCc2ccc(OC)cc2C1=O 34351372 HVNFFABLEKIFNK-SNVBAGLBSA-N 234.251 1.613 0 40 BDAB COc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1 50102995 DGVHYAXOJGTZOV-UHFFFAOYSA-N 246.222 1.144 0 40 BDAB COCCNC(=O)c1cc(C)n(C2CC2)c1C 25704836 XOCXAVREINFFGI-UHFFFAOYSA-N 236.315 1.816 0 40 BDAB OC[C@@H](O)CNc1cccc2c1CCCC2 37875764 IKGFMSFIQIJDEU-NSHDSACASA-N 221.300 1.331 0 40 BDAB Cn1c(=O)cc(C(=O)O)c2cc(F)cc(F)c21 62152308 VJFYEDLGURGVDN-UHFFFAOYSA-N 239.177 1.515 0 40 BDAB Cc1ccc2c(c1)[nH]c1c(=O)n(CCO)cnc12 2431226 HEBASLVHQZCPCA-UHFFFAOYSA-N 243.266 1.179 0 40 BDAB C[C@@H](CO)Sc1ncc(Br)cn1 78676108 WTOSGJOYHYHJFG-YFKPBYRVSA-N 249.133 1.712 0 40 BDAB CCO[C@H](C)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O 81707010 HFOIJUDPWCNMHC-JIMOISOXSA-N 249.310 1.186 0 40 BDAB C[C@@H]1CCCC[C@H]1N(C)c1ccc2nnnn2n1 12923891 GYFPUYFTYRFKKD-NXEZZACHSA-N 246.318 1.534 0 40 BDAB CCn1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)n1 18157377 XYUFDWNTZVORKN-AOOOYVTPSA-N 237.303 1.152 0 40 BDAB Cc1noc(C)c1CNCCn1cccn1 69924321 JTYCVCAVAMJSGC-UHFFFAOYSA-N 220.276 1.278 0 40 BDAB O=C(c1ccc2ccccc2n1)N1CCNCC1 5904554 URMKJJJRIIGKHL-UHFFFAOYSA-N 241.294 1.280 0 40 BDAB O=C(O[C@@H]1CCOC1=O)c1ccccc1F 8924282 UEMQBPHYCMJOGR-SECBINFHSA-N 224.187 1.298 0 40 BDAB O=C(O)CCc1ncc(-c2ccco2)o1 19277266 YYAWLOKPGRAJQK-UHFFFAOYSA-N 207.185 1.952 0 40 BDAB CN(C(=O)NCCSCC(C)(C)O)C1CC1 78953330 VUXIGQMOSXCHRB-UHFFFAOYSA-N 246.376 1.294 0 40 BDAB O=C(O)/C=C/c1ccc(-n2cncn2)cc1 20527209 JBCSWQYKUPLXJX-ZZXKWVIFSA-N 215.212 1.365 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CNCC[C@@H]1C 71412528 RERKKDQOIMEIFU-WCQYABFASA-N 232.327 1.723 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)N[C@@H]2C(=O)O 26460565 IESDHOCDGPLGJG-OKTBNZSVSA-N 211.261 1.012 0 40 BDAB COCCCC(=O)OCCc1scnc1C 97364150 JJRIMJVVIHUOFT-UHFFFAOYSA-N 243.328 1.964 0 40 BDAB COC(=O)C[C@H]1COc2ccccc2O1 39471933 DEEILRVEDSJFNU-QMMMGPOBSA-N 208.213 1.390 0 40 BDAB Brc1ccnc([C@@H]2CO2)c1 217529422 QHGIKAKNLGFPOL-ZETCQYMHSA-N 200.035 1.915 0 40 BDAB COc1ccc(C(=O)COC(C)=O)cc1OC 1503465 NMBWGGWAZXDSNQ-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB biogenic CC(C)OC(=O)[C@@H](C)Oc1cccc(N)c1 31896972 NIYYJEPHZBSLFR-SECBINFHSA-N 223.272 1.988 0 40 BDAB C[C@@H](C(=O)c1ccccc1)S(C)(=O)=O 39242188 PNHJSCBYMVSZAN-QMMMGPOBSA-N 212.270 1.302 0 40 BDAB Nc1nc2nc3ccccc3nc2s1 70503735 TWDCUBDAOUZTEI-UHFFFAOYSA-N 202.242 1.822 0 40 BDAB O=C(O)CCCn1cc(C(F)(F)F)cn1 70466157 JTHRPVSYJWVTSY-UHFFFAOYSA-N 222.166 1.767 0 40 BDAB COCCN(C)[C@H](CN)c1ccc(Cl)cc1 41287764 WKUQBDDWCPGCDB-GFCCVEGCSA-N 242.750 1.918 0 40 BDAB C[C@H](Oc1cc(N)ccn1)C(F)(F)F 85421089 AFWCFJAEVCGHTA-YFKPBYRVSA-N 206.167 1.993 0 40 BDAB CCNC(=O)c1csc(-c2cnccn2)n1 44122937 NDOHISWBEBZYMI-UHFFFAOYSA-N 234.284 1.350 0 40 BDAB c1ccn(-c2cnn(C[C@H]3CCOC3)c2)c1 81080928 UWHZPQYGJNLXHU-LLVKDONJSA-N 217.272 1.710 0 40 BDAB c1cc2c(cc1C1N3CCCN13)OCO2 85408830 FPJQMANNPPUASE-UHFFFAOYSA-N 204.229 1.350 0 40 BDAB COC(=O)c1n[nH]c2cc(F)c(F)cc12 90513743 YRGUJTBYEOMZLU-UHFFFAOYSA-N 212.155 1.628 0 40 BDAB CC[C@@H](C)[C@H]1NC(=O)N(CC(C)C)C1=O 96113657 VAEXRDCKBGYSJT-RKDXNWHRSA-N 212.293 1.609 0 40 BDAB biogenic COc1ccccc1[C@H]1CN(C)C[C@@H]1C(=O)O 141769473 QLKLSIYMKMAKSD-MNOVXSKESA-N 235.283 1.425 0 40 BDAB O=C1N(c2cccc(F)c2)CC12CCNCC2 96202991 UJJITAYJYKFHLA-UHFFFAOYSA-N 234.274 1.542 0 40 BDAB CC[C@](Br)(C(C)=O)S(C)(=O)=O 96518693 OSNARNUKRDOELX-ZCFIWIBFSA-N 243.122 1.121 0 40 BDAB NCCN1CCCC[C@@H]1c1cccnc1 95097557 GFSVKDOYAMYRHF-GFCCVEGCSA-N 205.305 1.567 0 40 BDAB CC(C)(C)OC(=O)c1ccc(-c2nnn[nH]2)cc1 94755559 YBERBPPYUSVIGX-UHFFFAOYSA-N 246.270 1.822 0 40 BDAB c1cnc(N2CCO[C@H]3CCCC[C@H]32)cn1 252587524 YXOIXPCBUMIZKC-MNOVXSKESA-N 219.288 1.624 0 40 BDAB CC(C)N1CCO[C@@H](c2n[nH]c3ncccc23)C1 257305540 SQMINALOBJWDFV-LLVKDONJSA-N 246.314 1.740 0 40 BDAB CCCn1cc(CNCc2ccnn2C)c(C)n1 256050072 CNDIWTWSHCHNNO-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CC(C)(C)c1noc([C@H]2C[C@H](F)CN2)n1 261908477 ZKZJPZRTGSKSRD-NKWVEPMBSA-N 213.256 1.740 0 40 BDAB COC(=O)c1cn(C)nc1CN1CCCCC1 575441478 QDUGTPFEEGCWMC-UHFFFAOYSA-N 237.303 1.193 0 40 BDAB CC(C)COC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O 675082268 QBABOBWFHFPHKQ-HLTSFMKQSA-N 227.260 1.326 0 40 BDAB Cc1cc(N2CCCCCC2)n2ncnc2n1 48265523 OASQJWYCRNFYKX-UHFFFAOYSA-N 231.303 1.813 0 40 BDAB CCOC(=O)c1cnc2cccc(N)n12 98179704 PFXXKKHXIVKGMV-UHFFFAOYSA-N 205.217 1.093 0 40 BDAB C[C@H](Cn1cncn1)Nc1ncccc1F 97104585 YNYVRMDNWSFUPR-MRVPVSSYSA-N 221.239 1.313 0 40 BDAB CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CN 140450699 WXQMQAMXMZTBAB-VHSXEESVSA-N 244.335 1.217 0 40 BDAB CCOP(=O)(C/C=C/C(=O)O)OCC 2168671 DUOCVKUEFFJUAV-AATRIKPKSA-N 222.177 1.893 0 40 BDAB CC(C)(C)c1n[nH]c(Nc2cccnc2)nc1=O 5154621 TZLTURVCPVIAQE-UHFFFAOYSA-N 245.286 1.601 0 40 BDAB O=[S@@]1CC[S@@](=O)C1c1ccccc1 5759522 KJSUZGMJMPKXGP-STQMWFEESA-N 214.311 1.196 0 40 BDAB CC[C@@]1(c2ccncc2)CCC(=O)NC1=O 11535892 QXKJWHWUDVQATH-LBPRGKRZSA-N 218.256 1.166 0 40 BDAB in-man C/C=C\C=C(C(=O)OCC)C(=O)OCC 16925359 GZOCBLHSKQXUJV-DAXSKMNVSA-N 212.245 1.615 0 40 BDAB CCN1CCN(C2(CN)CCCCC2)CC1 19441022 SKMMGODEKLPTHZ-UHFFFAOYSA-N 225.380 1.286 0 40 BDAB CCCC[C@@H]1OCCO[C@@H]1[C@@H]1COCCO1 4722401 XMRNRCXSKHBACG-SRVKXCTJSA-N 230.304 1.376 0 40 BDAB CC(C)CCNc1ccc(N)cc1C(N)=O 41046247 HADYPTQEEHGFBV-UHFFFAOYSA-N 221.304 1.826 0 40 BDAB Cc1cc(C)n(CC(=O)NCc2ccco2)n1 27982409 CHRLCWCOSXPRAJ-UHFFFAOYSA-N 233.271 1.409 0 40 BDAB Cc1cc([C@@H](O)CNC(=O)C2CC2)c(C)o1 1565520290 LYCKLGAIBYMFDB-NSHDSACASA-N 223.272 1.456 0 40 BDAB CCN(Cc1ccccc1)S(C)(=O)=O 29508 NXNBVRWEFLPVPR-UHFFFAOYSA-N 213.302 1.468 0 40 BDAB CC(C)(Cc1ccccc1)NS(C)(=O)=O 40621121 LLDZVGAXYOEWKU-UHFFFAOYSA-N 227.329 1.557 0 40 BDAB NCc1nccn1CCCc1ccccc1 51003995 MYRFLAURLODWBD-UHFFFAOYSA-N 215.300 1.975 0 40 BDAB Cc1ncsc1C(=O)NCCc1cccnc1 40533968 WMRZXLLJGZYYEQ-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB C[C@@H](CNC(=O)C[C@@H]1C=CCC1)N1CCCC1 40522491 UCXVEDAACSCKLL-QWHCGFSZSA-N 236.359 1.943 0 40 BDAB Clc1nn2cnnc2c2ncccc12 1563127 ILUQQNFWRBDDQS-UHFFFAOYSA-N 205.608 1.326 0 40 BDAB COc1nc2ccccc2nc1C(=O)O 52508027 PENXATVRVKUKDH-UHFFFAOYSA-N 204.185 1.337 0 40 BDAB CC(C)COCCCNC(=O)C1CCNCC1 21952829 AVYZSKPBKGGQLT-UHFFFAOYSA-N 242.363 1.165 0 40 BDAB CNC(=O)[C@H]1CCCN1C[C@H]1CC=CCC1 92096990 LENZRUKRCJGYJI-NWDGAFQWSA-N 222.332 1.553 0 40 BDAB CC(=O)CC(=O)NC[C@@H]1C[C@@H]2CC[C@@H]1C2 100937180 UBZVWTKLJJOTIE-MXWKQRLJSA-N 209.289 1.518 0 40 BDAB CCc1ccc(CN(CC(N)=O)C2CC2)cc1 42146606 LTXAUZPIDAVIMI-UHFFFAOYSA-N 232.327 1.699 0 40 BDAB C/N=c1\oc2ccc(Cl)cc2cc1C(N)=O 101467835 ZQVQVCIESBSWTQ-KAMYIIQDSA-N 236.658 1.716 0 40 BDAB O=C(O)CCNC(=O)[C@@H]1CCOc2ccccc21 104198828 MQRVKIVEEJCXHJ-SNVBAGLBSA-N 249.266 1.144 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)Nc1ccccn1 47028557 BZXRUIAFRRFPOS-JTQLQIEISA-N 245.286 1.488 0 40 BDAB CCC(CC)NC(=O)c1ccc(O)nn1 23029385 VQFFKSGZUNZEFQ-UHFFFAOYSA-N 209.249 1.101 0 40 BDAB O=c1ccc(Br)ccc1O 26896126 DAHLUZDNJJOKGS-UHFFFAOYSA-N 201.019 1.515 0 40 BDAB CNCc1ccc(Cn2cccn2)cc1 12370540 BQLXMVISWVMAID-UHFFFAOYSA-N 201.273 1.651 0 40 BDAB in-vitro O=C(NOCc1ccccc1)c1cccnc1 25037289 RAXWUDYAOLECEY-UHFFFAOYSA-N 228.251 1.943 0 40 BDAB CCOC(=O)[C@H]1Oc2ccc(Cl)cc2C1=O 104162739 RMYBROFXHSVTSV-JTQLQIEISA-N 240.642 1.847 0 40 BDAB NNc1nc2c(s1)COc1ccccc1-2 43560043 YQTUVCVGYXSQKN-UHFFFAOYSA-N 219.269 1.988 0 40 BDAB COC(=O)c1ccc(Cn2ccnc2)o1 24547663 PHRXFKVGAMBQJN-UHFFFAOYSA-N 206.201 1.311 0 40 BDAB C/C=C/C=C/C(=O)NC[C@@H]1CCCNC1 44501879 UDZMSFCCBIFGIR-PPNHYWAMSA-N 208.305 1.235 0 40 BDAB CCCCS(=O)(=O)Nc1ccccc1O 8185074 RZHUHHBVBSXVCQ-UHFFFAOYSA-N 229.301 1.934 0 40 BDAB CC(C)n1nc(C(=O)O)c2ccccc2c1=O 3324552 HIMMXXFRGQLXGJ-UHFFFAOYSA-N 232.239 1.676 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1 62610994 GEKAQEZWMKZGCA-SECBINFHSA-N 222.263 1.260 0 40 BDAB O=C(COc1cccc(F)c1)N1CCC1 12980897 WOOBSGLKXJYMRK-UHFFFAOYSA-N 209.220 1.437 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@@H]2[C@H](C)N)o1 63193686 OGFVRDKNMAQOLA-WDEREUQCSA-N 236.315 1.930 0 40 BDAB COC(=O)c1cc(C)n(-c2ccccc2CO)n1 63110859 QUZWHXXMXVPCKC-UHFFFAOYSA-N 246.266 1.460 0 40 BDAB CCCn1nnnc1COc1ccccc1F 69383639 FWDINGOHTGVRDW-UHFFFAOYSA-N 236.250 1.801 0 40 BDAB CN(C(=O)C1C(C)(C)C1(C)C)C1CCNCC1 91492650 KXNDWUVJDKSPDP-UHFFFAOYSA-N 238.375 1.879 0 40 BDAB CC(=O)NC[C@H](NC(C)=O)C1CCCCC1 39170307 RFZFIRFKPAGGDD-LBPRGKRZSA-N 226.320 1.208 0 40 BDAB O=C(O)CCN1CCc2ccccc2CC1 82718285 YREKSBGKDDWFOD-UHFFFAOYSA-N 219.284 1.562 0 40 BDAB Cn1c(C(=O)O)nc2cc(Cl)ccc21 14001333 GVLUKGCSZAAZJI-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB in-vitro CCc1n[nH]c(S[C@@H](C(=O)OC)C(C)C)n1 65554006 JRRASGSHCCSMON-MRVPVSSYSA-N 243.332 1.657 0 40 BDAB CCCCC[C@H]1OC(=O)C(C)=C1C(=O)O 14717445 OIUPBOONLQPLQI-MRVPVSSYSA-N 212.245 1.893 0 40 BDAB biogenic,in-vitro CN(C)C(=O)Oc1ccc2c(c1)OCO2 7616186 VISWEHJRLZVIBT-UHFFFAOYSA-N 209.201 1.476 0 40 BDAB COC(=O)COc1ccc(N)cc1Cl 19479476 GQAZDIURYMTMFE-UHFFFAOYSA-N 215.636 1.474 0 40 BDAB NCCNc1ncc(Cl)cc1Cl 19517376 QIGRZNVMHAYSMZ-UHFFFAOYSA-N 206.076 1.759 0 40 BDAB in-vitro Cn1nc(/C=C/C(=O)O)c2ccccc2c1=O 9227204 JOPVMTZVQWRLHZ-VOTSOKGWSA-N 230.223 1.031 0 40 BDAB CCCCN[C@H](C(=O)OCC)[C@H]1CCCOC1 96007170 XZSOCJXCTKVORG-RYUDHWBXSA-N 243.347 1.734 0 40 BDAB COc1cc(C)ccc1NC(=O)NCCO 71998166 OPTUHCAWYUNECG-UHFFFAOYSA-N 224.260 1.117 0 40 BDAB NC(=O)[C@@H]1CCCC[C@@H]1NCc1cccnc1 97113835 PAFZDPYUOHVBSR-NEPJUHHUSA-N 233.315 1.215 0 40 BDAB Cc1occc1S(=O)(=O)CCOC(C)C 97163181 OQADYCASLOSPCZ-UHFFFAOYSA-N 232.301 1.787 0 40 BDAB COc1cccc(F)c1C(=O)Nc1ccn(C)n1 84321650 VHNAVDSRUQGQNL-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB CS(=O)(=O)Cc1nc(Cl)cc(Cl)n1 78210769 XILOXVPSHDYAFO-UHFFFAOYSA-N 241.099 1.328 0 40 BDAB O=C(N[C@H](CO)Cc1ccccc1)C1=CCCC1 95980999 HAALPOMZEABNLV-AWEZNQCLSA-N 245.322 1.817 0 40 BDAB C[C@H]1CNCC2(COC2)N1Cc1ccccc1 306145863 TZRQEWBOKJPISB-LBPRGKRZSA-N 232.327 1.249 0 40 BDAB CN[C@](C)(C(=O)O)c1ccccc1OC 37180605 LIIRTDMFXRQVFW-NSHDSACASA-N 209.245 1.214 0 40 BDAB CCN1C=CC(=C2N=c3ccccc3=N2)C=C1 409416114 BKKKRPMJBFGJBA-UHFFFAOYSA-N 223.279 1.514 0 40 BDAB COc1ccccc1CC(=O)N1CCO[C@H](C)C1 32865120 OGGYEELZGFTVHI-LLVKDONJSA-N 249.310 1.485 0 40 BDAB CN1C(=O)C(C)(C)COc2cc(N)ccc21 34936216 WXYMRYPCNRQZMX-UHFFFAOYSA-N 220.272 1.650 0 40 BDAB CC(C)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 72194530 JRECQALUKGSSFA-SNVBAGLBSA-N 228.336 1.994 0 40 BDAB CC(C)[C@H](CNC(=O)C1CCC1)N(C)C 42030072 MFSMMHBLNFYMAF-NSHDSACASA-N 212.337 1.489 0 40 BDAB Nc1nnc(SC(F)(F)F)s1 36819363 YARYPXLLNXRQTP-UHFFFAOYSA-N 201.198 1.732 0 40 BDAB O=S(=O)(O)c1cccc(-c2ccccc2)n1 71256935 FYDPXSOQIYDOQF-UHFFFAOYSA-N 235.264 1.995 0 40 BDAB Cc1nc(N2CCOCC2)ccc1[C@H](C)N 72224602 VFCUZKXQZKDMDH-VIFPVBQESA-N 221.304 1.246 0 40 BDAB Cc1cc2nc(O)c(C(C)C)c(O)n2n1 71475115 ATVXEACMGDYWJE-UHFFFAOYSA-N 207.233 1.572 0 40 BDAB Nc1cc(C(=O)O)ccc1Sc1ncn[nH]1 37933711 GLWQQWFNGZRZNZ-UHFFFAOYSA-N 236.256 1.236 0 40 BDAB O=S1(=O)N=C(O)c2sc(Cl)cc21 39296031 KGVFHYPEUMEXHV-UHFFFAOYSA-N 223.662 1.408 0 40 BDAB CCN1CC=C(c2nn3cnnc3s2)CC1 73636207 OSHLWHNJSYVZPZ-UHFFFAOYSA-N 235.316 1.295 0 40 BDAB CN(C)C(=O)[C@]12CC[C@](C)([C@@H](O)C1)C2(C)C 36636130 UZTVZAOJYMTJTR-BIMULSAOSA-N 225.332 1.652 0 40 BDAB c1ccc(-c2cc(N3CCCNCC3)n[nH]2)nc1 71328700 VZFADBUHURHJEL-UHFFFAOYSA-N 243.314 1.271 0 40 BDAB CCCNCCNC(=O)c1cc(C)cc(F)c1 135444319 BUGKJVHGBYSFBN-UHFFFAOYSA-N 238.306 1.864 0 40 BDAB O=S1(=O)CCc2[nH]c3ccc(F)cc3c2C1 83728665 MZJJISLXAFUZNA-UHFFFAOYSA-N 239.271 1.778 0 40 BDAB CC(C)(C)OC(=O)C[C@@H](N)c1ccccn1 228957709 ITLKZZZEPMFVAA-SECBINFHSA-N 222.288 1.813 0 40 BDAB Cn1cc(C(=O)Nc2cccc(F)c2)ccc1=O 40117609 BWZHCEVPDXHCQJ-UHFFFAOYSA-N 246.241 1.777 0 40 BDAB Cc1nc(NC(=O)[C@@H]2CCCC23CC3)n[nH]1 528414674 SBCLPMKMFATEBT-QMMMGPOBSA-N 220.276 1.632 0 40 BDAB COC(=O)c1ccc2c(CN)c[nH]c2c1 85224562 AWFGKILIWDEBOJ-UHFFFAOYSA-N 204.229 1.413 0 40 BDAB O=C(CC1CCCC1)N1CC(n2ccnn2)C1 225690392 IVSCFJFXBKVTJP-UHFFFAOYSA-N 234.303 1.242 0 40 BDAB O=C(N[C@H]1CCC[C@H]1F)C1CCOCC1 335673308 FRDISSSFQOVLNU-ZJUUUORDSA-N 215.268 1.420 0 40 BDAB Brc1nnnn1-c1ccccc1 1605959 OKBYPPLWGIVLOC-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB O=C1CN(C2CCC2)C(=O)N1[C@@H]1CC=CCC1 335713575 MHKLFBVYJIJLGF-LLVKDONJSA-N 234.299 1.912 0 40 BDAB O=C(NC[C@@H]1CO1)[C@H]1C[C@@H]1c1ccccc1 95097028 PDXKWUVLPMSSRR-UTUOFQBUSA-N 217.268 1.305 0 40 BDAB C[C@@H]1CC[C@@H](C(=O)Nc2ccncc2F)O1 95979529 CMKZUXXGZDDFDG-XCBNKYQSSA-N 224.235 1.727 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2ccco2)n1 95534696 XKEGGZNCYOFMDO-QMMMGPOBSA-N 206.249 1.721 0 40 BDAB CCC(CC)NC(=O)[C@@H](C)CC(=O)OC 96466515 ANHSACRLLKKSSG-QMMMGPOBSA-N 215.293 1.490 0 40 BDAB CNCC(=O)N1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12 257313503 USVICVFASPNQCZ-WZRBSPASSA-N 240.347 1.012 0 40 BDAB OC[C@@H]1[C@H]2C[C@@H](c3ccccc32)[C@H]1CO 256311590 NANBPTSGJWATPQ-WUHRBBMRSA-N 204.269 1.488 0 40 BDAB COCCOc1nn(C)cc1Br 256052516 NQNGVGUHEHWFEB-UHFFFAOYSA-N 235.081 1.208 0 40 BDAB NC(=O)COc1ccc(Cl)cc1Cl 51195 VGVRFARTWVJNQC-UHFFFAOYSA-N 220.055 1.858 0 40 BDAB in-vitro CCOC(=O)c1cc2cc(C)cnc2nc1O 642882528 IMVFEVUKJFHODO-UHFFFAOYSA-N 232.239 1.821 0 40 BDAB CC(=O)N1CC[C@H](Oc2ccncc2Cl)C1 575413928 RXWDWHHMTOYVHR-VIFPVBQESA-N 240.690 1.735 0 40 BDAB Cc1nn2cc(CCCO)cnc2c1C 47844223 UREHYEKRFYDFNZ-UHFFFAOYSA-N 205.261 1.271 0 40 BDAB in-vitro CNC(=O)CN1CCC[C@H](C(C)C)CC1 71908405 UMBSILQZRHAKFN-NSHDSACASA-N 212.337 1.491 0 40 BDAB CC(C)(C)CNCC(=O)NCc1ccco1 66971156 KMTIMDXVCHNQFZ-UHFFFAOYSA-N 224.304 1.532 0 40 BDAB O=C(O)c1cccc(O)c1OC(F)(F)F 96171646 LMKDQGZIQJKBAB-UHFFFAOYSA-N 222.118 1.989 0 40 BDAB in-vitro CCN(C[C@H](C)C(=O)O)C(=O)[C@@H]1C[C@@H]1C1CC1 95989509 XJNPCSPKJWDWMT-JMJZKYOTSA-N 239.315 1.602 0 40 BDAB CCNc1nnc(-c2cc(C)n(C)n2)s1 214014 AVXMHUVWAQCGRQ-UHFFFAOYSA-N 223.305 1.679 0 40 BDAB Nc1nc(=O)c2cc(-c3ccc(F)cc3)[nH]c2[nH]1 207053841 IXMKJVKJAFBNNO-UHFFFAOYSA-N 244.229 1.640 0 40 BDAB O[C@@]12C[C@H]1CCN(Cc1ccccc1)C2 101514141 XGVWFRKUIOMWSG-CHWSQXEVSA-N 203.285 1.643 0 40 BDAB CCCNC(=O)c1ccc(OC)c(OC)c1 5430931 IXLDZEGNMDSKHS-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB CCC(=O)Nc1nnc(-c2ccno2)o1 12234485 KZPVFQFJXQEFOU-UHFFFAOYSA-N 208.177 1.073 0 40 BDAB CC(C)[C@@H](NC(=O)/C=C\c1ccccc1)C(=O)O 17289640 FIBISCWLRUUASW-LJTDUEICSA-N 247.294 1.925 0 40 BDAB C/C=C/[C@@H](C)C1(CCC)C(=O)NC(=O)NC1=O 1714814 FKUZMHMHFFKCDT-YZCDNWJKSA-N 238.287 1.351 0 40 BDAB CC(=O)Oc1cc(=O)oc(-c2ccccc2)n1 1727760 RAMKETSHCXMXBC-UHFFFAOYSA-N 231.207 1.627 0 40 BDAB Cc1ccc(C(=O)Nc2nc[nH]n2)c(C)c1 5968011 AXBVQGWBRUUVDJ-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB C[C@H](NC(=O)CCC1CCCC1)C(=O)O 22223031 DDESLMXTQUNWAW-QMMMGPOBSA-N 213.277 1.546 0 40 BDAB CCN1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C1=O 36756052 FKVOTBLGGZMJHI-GUBZILKMSA-N 222.288 1.602 0 40 BDAB O=C(Cc1ccc(F)cc1)N1CCSCC1 49214696 DGHYSSHKNKTUOH-UHFFFAOYSA-N 239.315 1.944 0 40 BDAB CC(C)NC(=O)N1C[C@@H]2CSC[C@]2(C)C1 891401043 FDVKFOHVBMMRHS-KOLCDFICSA-N 228.361 1.789 0 40 BDAB COC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)C1CC1 2055719477 NVKQGMHTQYKRQJ-TUAOUCFPSA-N 239.315 1.049 0 40 BDAB COC(=O)c1sc2ncnc(N)c2c1C 16266525 QHSBKCLLIGHEMU-UHFFFAOYSA-N 223.257 1.369 0 40 BDAB CCN(CC)C(=O)NC[C@@H](N)c1ccccc1 91962067 RPHLFUOMFHFZDR-GFCCVEGCSA-N 235.331 1.738 0 40 BDAB Cc1nc(CN2CCC[C@@H](N)C2)cs1 41027893 LSAHPUXLIQRRSV-SECBINFHSA-N 211.334 1.375 0 40 BDAB CC(C)c1cc(N[C@H](C)C(=O)O)ncn1 41043435 MCJGTHFJPFGCLJ-SSDOTTSWSA-N 209.249 1.485 0 40 BDAB COc1ccc(NC(C)=O)cc1[C@@H]1CCC(=O)N1 1650054 BXTUHIAWFVSARY-NSHDSACASA-N 248.282 1.605 0 40 BDAB CCC[C@]1(C)OC[C@H](COC(C)=O)O1 1677877 VECLAGXGZKJGKV-VHSXEESVSA-N 202.250 1.481 0 40 BDAB CCCC[C@@H](S[C@H](CC)C(N)=O)C(=O)O 1751579 AJRUWQZWPMYYGR-HTQZYQBOSA-N 233.333 1.627 0 40 BDAB COc1ccc(-n2nc(C)ccc2=O)cc1 1758375 XIBCEPJWUVJGGS-UHFFFAOYSA-N 216.240 1.550 0 40 BDAB NC1=NN(c2ccc(Cl)cc2)C(=O)C1 3164056 PRURDYUNBXAKRX-UHFFFAOYSA-N 209.636 1.349 0 40 BDAB Nc1cc(=O)[nH]c(SCc2cccs2)n1 6414081 MNWQHRVOFCJFAT-UHFFFAOYSA-N 239.325 1.706 0 40 BDAB COc1cccc(CSc2n[nH]c(N)n2)c1 6606458 LIJJXQVTLFEZFW-UHFFFAOYSA-N 236.300 1.688 0 40 BDAB C1=C[C@H]2C[C@H]1C[C@H]2CNC[C@H]1CCCO1 100002045 GKTMCVSDINGPBO-ZDEQEGDKSA-N 207.317 1.967 0 40 BDAB CCOC(=O)COc1ccc(CO)cc1OC 8727872 FDGBKCOPTLGHKZ-UHFFFAOYSA-N 240.255 1.129 0 40 BDAB CC(C)CCNC(=O)[C@@H](N)CC(C)C 11961470 HCDLAJHOIWLVLK-JTQLQIEISA-N 200.326 1.522 0 40 BDAB Cc1ccc(C(=O)NC2CCNCC2)s1 37116519 GXMKUBYOYWTRRC-UHFFFAOYSA-N 224.329 1.538 0 40 BDAB in-vitro Cc1ccc(C(=O)NCC(F)(F)F)o1 33029013 QZHZUJSXKIFMTH-UHFFFAOYSA-N 207.151 1.880 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)Nc1nccs1 544775 XBVSCWDDCLBNGM-ZCFIWIBFSA-N 228.273 1.583 0 40 BDAB COc1cc(CNCc2ccn(C)n2)ccc1O 20352605 OYUSIAAIIDNPSK-UHFFFAOYSA-N 247.298 1.424 0 40 BDAB c1nnc(CN2CCNCC2)n1C1CCCCC1 54526504 BQNXNRKROOIIQS-UHFFFAOYSA-N 249.362 1.189 0 40 BDAB COC(=O)c1ccc(OC[C@H]2CCCNC2)cc1 42782862 LLYKUPCTEAPACA-NSHDSACASA-N 249.310 1.852 0 40 BDAB CCn1c(=S)[nH]c2cc(C)[nH]c2c1=O 101333010 ACAJZIAGLCYYPP-UHFFFAOYSA-N 209.274 1.716 0 40 BDAB O=C1CCNc2cc(C(=O)O)ccc2N1 107147209 CPIANQHTUDMGDM-UHFFFAOYSA-N 206.201 1.139 0 40 BDAB CCCCCSc1nnc(O)[nH]c1=O 1749886 NRABDKHTDKRVEJ-UHFFFAOYSA-N 215.278 1.153 0 40 BDAB Cc1ccc(-c2n[nH]cc2CNCCCO)cc1 12540004 MNRHFOZGWZMGHX-UHFFFAOYSA-N 245.326 1.857 0 40 BDAB O=C1NCCCC[C@H]1N1CCCCCC1 10034729 CMKSEWMFSWOPLB-LLVKDONJSA-N 210.321 1.531 0 40 BDAB CCCc1noc(CCC(=O)NC(C)C)n1 58173872 DOMJLRDYWPPRLG-UHFFFAOYSA-N 225.292 1.479 0 40 BDAB C=CC(=O)Nc1ccccc1N1CCOCC1 36334697 ZPNDNTVPERCMLR-UHFFFAOYSA-N 232.283 1.648 0 40 BDAB CCCC(=O)OCC(=O)NCc1ccc(C)cc1 3314110 IFOLFKVMEXEQPR-UHFFFAOYSA-N 249.310 1.955 0 40 BDAB Cc1c[nH]nc1NC(=O)Nc1cccnc1 172317819 CTLLZXPUNGWVGA-UHFFFAOYSA-N 217.232 1.757 0 40 BDAB Brc1n[nH]c([C@H]2CCCO2)n1 49538590 OLLBRKSEJCGPHS-SCSAIBSYSA-N 218.054 1.419 0 40 BDAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1 19483592 ZMISFMUNLMWIGO-SNVBAGLBSA-N 248.282 1.148 0 40 BDAB CC(C)N(CC(=O)NC(N)=O)Cc1ccccc1 14898099 VBEMEYDOFLKHNZ-UHFFFAOYSA-N 249.314 1.092 0 40 BDAB COC(=O)c1cc(OC)c2cn[nH]c2c1 14983375 WWTOCSIETVUARU-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB in-vitro Cc1cc(N2CCC[C@H]2C(C)(C)O)ncn1 92693179 SZUMHQKEMCYVIX-JTQLQIEISA-N 221.304 1.525 0 40 BDAB CCNC(=O)NC(=O)CN1CCCCCCC1 7486701 FKLALEJNWHRTEN-UHFFFAOYSA-N 241.335 1.098 0 40 BDAB Nc1c(Cl)ncnc1NCc1cccnc1 15906917 GWKFNDAKLAWEKP-UHFFFAOYSA-N 235.678 1.719 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1ccccc1F 7645478 PKZFWWOWHQUQTQ-QMMMGPOBSA-N 238.262 1.080 0 40 BDAB O=C(O)CCc1nnc(-c2cccnc2)o1 19780305 KMYLTZJABUXLCQ-UHFFFAOYSA-N 219.200 1.149 0 40 BDAB in-vitro CSc1ncc(CNCc2ccncc2)cn1 62717247 FSWSHDXPYPPPOH-UHFFFAOYSA-N 246.339 1.883 0 40 BDAB Cn1ncnc1CNc1ccc(F)c(F)c1 83970360 IEWKBXRRGMYIQJ-UHFFFAOYSA-N 224.214 1.705 0 40 BDAB COCCO[P@@](=O)(N1C[C@@H]1C)N1C[C@H]1C 301054527 ZPAOKIUSUPWWDD-OKPPIRLNSA-N 234.236 1.166 0 40 BDAB COc1ccnc(NCc2c(C)n[nH]c2C)n1 97160204 ZEBQTKKTUPVNAZ-UHFFFAOYSA-N 233.275 1.437 0 40 BDAB NC(=O)N(Cc1cccc(F)c1)C1CC1 78936029 AENINMNGXYRDEB-UHFFFAOYSA-N 208.236 1.869 0 40 BDAB FC(F)[C@@H]1N(Cc2ccccc2)CC12CNC2 306145634 LDTFMZVKFFMKIS-NSHDSACASA-N 238.281 1.726 0 40 BDAB CC[C@H]1CCCCN1Cc1c(CN)cnn1C 408716246 KHYKSSPGOLJLJE-LBPRGKRZSA-N 236.363 1.643 0 40 BDAB CS(=O)(=O)Cc1ccc2nc(N)sc2c1 62710262 XILWYGSDNITGHG-UHFFFAOYSA-N 242.325 1.423 0 40 BDAB CCCN[C@@H]1COc2ccc(OC)cc2[C@H]1O 34293672 SPEFFLIWCHNCQG-DGCLKSJQSA-N 237.299 1.489 0 40 BDAB Fc1ccc(CN2CCCNCC2)cc1F 38086847 IIDNDLUAKQPREX-UHFFFAOYSA-N 226.270 1.760 0 40 BDAB CC(C)N1CCC(c2cncn2CCO)CC1 72356948 NMFYXJPYQOGGNR-UHFFFAOYSA-N 237.347 1.463 0 40 BDAB COC(=O)Cc1cn2cc(F)ccc2n1 70451579 WVEYIBJKKOVGFX-UHFFFAOYSA-N 208.192 1.189 0 40 BDAB Cc1c(Cl)[nH]c(=O)c(Br)c1O 71255553 YDAYMAMIUIWGJL-UHFFFAOYSA-N 238.468 1.805 0 40 BDAB COC(=O)/C=C/[C@H](N)Cc1ccccc1 33844220 GIBLLUQATZGTAM-AEZGRPFRSA-N 205.257 1.286 0 40 BDAB COc1ccc(N)cc1-c1ccc(C(N)=O)o1 73640434 BGUQHZMCLHDCMU-UHFFFAOYSA-N 232.239 1.636 0 40 BDAB CNC(=O)Cc1c(C)[nH]c2ccc(F)cc12 32796727 BUXQRWSKMJGHMX-UHFFFAOYSA-N 220.247 1.904 0 40 BDAB CC(=O)N1CCCC[C@H]1c1c[nH]c(=O)c(C)c1 72217991 HORLNPOFKLBNAT-LBPRGKRZSA-N 234.299 1.757 0 40 BDAB COc1ccc(Cc2nc(C(=O)O)co2)cc1 71536675 PHMRHRWRLBKRLU-UHFFFAOYSA-N 233.223 1.972 0 40 BDAB CC(C)C(=O)N1CCC[C@@H](c2ccnc(N)n2)C1 72187612 KFZWRWVARLKOEQ-SNVBAGLBSA-N 248.330 1.421 0 40 BDAB CCc1ccc(C(=O)NC2(CO)CC2)c(O)c1 188539708 MCNFLYCXCXMPQP-UHFFFAOYSA-N 235.283 1.209 0 40 BDAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)CC1=O 40545364 NBKXLZOFKLOUHZ-MRVPVSSYSA-N 236.246 1.243 0 40 BDAB CCc1cc2n[nH]c(=O)n2c(-c2cccnc2)n1 45955656 COKDFXWIFMWACH-UHFFFAOYSA-N 241.254 1.042 0 40 BDAB CC(=O)Nc1cccc(O[C@H]2CCCNC2)c1 42776272 AGOZBGDLGQUWDJ-ZDUSSCGKSA-N 234.299 1.776 0 40 BDAB CC(C)n1ncc2c1C[C@H](C(=O)O)CC2 220072988 UGMBTRAVXNGWLP-MRVPVSSYSA-N 208.261 1.654 0 40 BDAB COC(=O)c1cnn(-c2ccc(OC)cc2)c1N 49474168 VBFWOEORAGPPOY-UHFFFAOYSA-N 247.254 1.250 0 40 BDAB Cc1nc(-n2nc(C)c(N)n2)ccc1Cl 89262616 QOYKCNAKDQYLRB-UHFFFAOYSA-N 223.667 1.515 0 40 BDAB Cn1c(N2CCC[C@H](N)C2)nc2ccccc21 43220326 BCLHKEHYRYFDLN-JTQLQIEISA-N 230.315 1.501 0 40 BDAB Cc1nc(NC(=O)C(F)(F)F)sc1CO 199742045 NXJGCXFBOSKGEN-UHFFFAOYSA-N 240.206 1.445 0 40 BDAB C[C@@H](O)c1ccc(C(=O)CCC(=O)O)o1 138383971 QZPMJUUYIRZJKD-ZCFIWIBFSA-N 212.201 1.380 0 40 BDAB biogenic,in-vitro Cc1ccc(C(=O)NCc2csnn2)cc1 80344556 ASGBNKAWZIAGND-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB O=C(Cc1ccsc1)Nc1cc[nH]n1 42414501 GWEZOPHGDSHOEG-UHFFFAOYSA-N 207.258 1.652 0 40 BDAB CC(=O)N1CCC[C@H](C(=O)NCC(C)C)C1 48343764 YHUMCMGECLYARF-NSHDSACASA-N 226.320 1.017 0 40 BDAB CC(C)Cn1cc2c(n1)C[C@H]1CC[C@@H]2N1 96510245 MCZMGKTYHDDFMG-KOLCDFICSA-N 205.305 1.888 0 40 BDAB CC[C@H]([C@@H](N)c1ccc(N)cc1)S(C)(=O)=O 96524874 NIIKBCYRVRSINP-MNOVXSKESA-N 242.344 1.092 0 40 BDAB CC[C@@H]([C@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519488 YCAALZRITURNJR-WDEREUQCSA-N 246.303 1.682 0 40 BDAB Cn1nc(CNC(=O)C2CC2)cc1C1CC1 96099262 NUOWDLHEZWJOSE-UHFFFAOYSA-N 219.288 1.324 0 40 BDAB C[C@@H](C(=O)O)N(C)c1nccnc1Cl 96530001 CNEZPUZETUBWNT-YFKPBYRVSA-N 215.640 1.039 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2COC=O 245241116 XMMRUCIFWPOYCZ-HOTUBEGUSA-N 210.273 1.801 0 40 BDAB C[C@]1(C(N)=O)CCCN(Cc2ccncc2)C1 257234343 GTBSEOLHYMYDDR-ZDUSSCGKSA-N 233.315 1.169 0 40 BDAB COC(=O)C1(c2cccc(OC)c2)CC1 257815670 BQPQIFSVVGCBAI-UHFFFAOYSA-N 206.241 1.900 0 40 BDAB CCOC(=O)[C@H](C)[C@H](O)[C@H]1CCOC(C)(C)C1 252693841 FZFOOMUZELIHDR-VWYCJHECSA-N 244.331 1.752 0 40 BDAB biogenic c1cnc(N2CCC[C@@H](Cc3cc[nH]n3)C2)cn1 257343117 ZRNLPVXHLMKTKC-NSHDSACASA-N 243.314 1.659 0 40 BDAB CC1(C)[C@H]2CC[C@]1(CN=S(=O)=O)C(=O)C2 87492637 PFWBIQNAGYLUTD-XVKPBYJWSA-N 229.301 1.445 0 40 BDAB CCCn1ccc(-c2cc(C(=O)O)n[nH]2)n1 685937767 QAKPZROTBRVURU-UHFFFAOYSA-N 220.232 1.381 0 40 BDAB COCC(=O)N[C@@H](C)Cc1ccccc1C 55556875 YFQXFCBDLROEAZ-NSHDSACASA-N 221.300 1.689 0 40 BDAB CC[C@H](C(N)=O)n1ccc(C(F)(F)F)n1 61679572 JNRRRBSMAVXJSZ-RXMQYKEDSA-N 221.182 1.338 0 40 BDAB CCOc1cccc(CN2C[C@H](CN)CC2=O)c1 70493191 BTNGDRGEQPAVPS-LBPRGKRZSA-N 248.326 1.393 0 40 BDAB Cn1c(=O)n(CC2CC2)c(=O)c2cccc(F)c21 1565522506 JMXLSIDBWQXDLN-UHFFFAOYSA-N 248.257 1.249 0 40 BDAB CCC[C@]1(C2CCCC2)NC(=O)NC1=O 1695228 SGPBCNUJRSDCAE-LLVKDONJSA-N 210.277 1.555 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@]21CN 259985814 IXLXDWNTNJMBQK-SKDRFNHKSA-N 226.320 1.735 0 40 BDAB O=C(O)CCOc1ccc2c(c1)OCO2 11884108 WWJKIJGVVIUSAB-UHFFFAOYSA-N 210.185 1.269 0 40 BDAB COc1ccc(NC(=O)NCCC(=O)O)cc1 12505267 VAFJIQCKUUZDPT-UHFFFAOYSA-N 238.243 1.291 0 40 BDAB Nc1ccc([C@@H](O)Cc2ccncc2)cc1 13214337 JENXVOLUPWOODN-ZDUSSCGKSA-N 214.268 1.940 0 40 BDAB O=C(O)/C=C(/CCc1ccccc1)C(=O)O 16970440 IXUQTPTVYFFSHS-NTMALXAHSA-N 220.224 1.715 0 40 BDAB O=C(C1CCCCC1)N1CCCNCC1 19679926 YRVBFTVRKHGFKS-UHFFFAOYSA-N 210.321 1.389 0 40 BDAB NC(=S)NC(=O)c1ccccc1Cl 1695575 UROWSAGPOYOHJT-UHFFFAOYSA-N 214.677 1.313 0 40 BDAB CC[C@H](CO)N[C@H]1CCc2ccccc2C1 34994757 AJXNCCRPVSQURY-KGLIPLIRSA-N 219.328 1.904 0 40 BDAB Nc1nc(Br)cc(Cl)c1N 253496166 OKLXTQPMAGPOBP-UHFFFAOYSA-N 222.473 1.662 0 40 BDAB N[C@@H](C(=O)NCc1cccnc1)c1ccccc1 20001518 HHIAXGSGTXSVOA-CYBMUJFWSA-N 241.294 1.398 0 40 BDAB O=C(Nc1nccs1)c1cc(C2CC2)[nH]n1 36390639 KRNCFGZKOPFUEI-UHFFFAOYSA-N 234.284 1.996 0 40 BDAB COC(=O)c1cc(Cl)c(N)c(Cl)n1 306920779 NRVIZFGDZANPDQ-UHFFFAOYSA-N 221.043 1.757 0 40 BDAB Brc1n[nH]c(-c2cccnc2)n1 40162920 SKNKBPWBMOKIQC-UHFFFAOYSA-N 225.049 1.629 0 40 BDAB Cc1noc(C)c1CCC(=O)N1CCCC1 40460898 IAUIJIMIDBHZGX-UHFFFAOYSA-N 222.288 1.846 0 40 BDAB Cc1ccsc1CNC(=O)c1ccc(=O)[nH]c1 40499069 QIQOBISAOORZEK-UHFFFAOYSA-N 248.307 1.675 0 40 BDAB COc1ccc(-c2cc(C=O)[nH]n2)cc1 20270489 XPFTYBUGNZQQPW-UHFFFAOYSA-N 202.213 1.898 0 40 BDAB CCc1ccc(C(=O)N[C@@H](C)Cn2ccnc2)o1 40522660 QRSCHTJMOLROSK-JTQLQIEISA-N 247.298 1.857 0 40 BDAB O=C(c1cn2ccccc2n1)N1CCCC1 32667768 IRLMFZMUAVHWOR-UHFFFAOYSA-N 215.256 1.570 0 40 BDAB COc1ccc(NC(=S)NC(C)=O)cc1 1480406 FFEKDJKWVBTBPQ-UHFFFAOYSA-N 224.285 1.528 0 40 BDAB CNc1nc(Cl)nc(C(F)(F)F)c1N 1691459 DXHIKBUKTWSTKA-UHFFFAOYSA-N 226.589 1.773 0 40 BDAB Nc1nc(N)c2ncn(Cc3ccccc3)c2n1 1676221 DRGHOMRXJSSSBT-UHFFFAOYSA-N 240.270 1.039 0 40 BDAB COC(=O)c1ccccc1N(C)C(C)=O 1695439 FBUKJSFCGYGCCX-UHFFFAOYSA-N 207.229 1.456 0 40 BDAB Cc1nc(C)c(C(=O)O[C@@H]2CCOC2=O)s1 32738683 ZQMLBCMZQSMROT-SSDOTTSWSA-N 241.268 1.232 0 40 BDAB CCn1cc(CSCC(=O)O)c(C)n1 2537911 DXNJHMAJPKDWEC-UHFFFAOYSA-N 214.290 1.529 0 40 BDAB Cn1cnc2c3ccccc3n(C)c2c1=O 3160923 VYFIBIXJOXNKMZ-UHFFFAOYSA-N 213.240 1.425 0 40 BDAB CC(=O)N[C@H]1CCOc2ccc(C)cc21 41195287 YLJOSUWHOYUANM-NSHDSACASA-N 205.257 1.955 0 40 BDAB C[C@@H]1CNCCN1C(=O)CCc1ccccc1 54370241 UJPWAQLDRTVTNX-GFCCVEGCSA-N 232.327 1.440 0 40 BDAB CC(C)C(=O)c1cn(CC(N)=O)c2ccccc12 560786 XIUBVTCNCPSICG-UHFFFAOYSA-N 244.294 1.965 0 40 BDAB Nc1cc(C(=O)O)ccc1OC(F)F 37289420 MGYAZPUZFPMDPX-UHFFFAOYSA-N 203.144 1.568 0 40 BDAB in-vitro Cc1ccccc1C(=O)CN1CCOCC1 37332222 KOUOHTHTFTVVBP-UHFFFAOYSA-N 219.284 1.510 0 40 BDAB in-vitro O=C(O)CCCn1cc(Br)cn1 12357814 KBDNPXBZZYBXDA-UHFFFAOYSA-N 233.065 1.510 0 40 BDAB Cc1ccc(N2C(=O)COCC2=O)c(C)c1 59474468 FJKBSAZVKVRGSA-UHFFFAOYSA-N 219.240 1.193 0 40 BDAB COc1ccc(C(=O)[C@@H](C)S(C)(=O)=O)cc1 54929956 NGNOKKTZZZXXSD-MRVPVSSYSA-N 242.296 1.311 0 40 BDAB CS(=O)(=O)c1ccc(Nc2ccccc2)nn1 1397770 LNUFRKBYYRKAIC-UHFFFAOYSA-N 249.295 1.624 0 40 BDAB CN1CCN([C@H]2CCOC2=O)Cc2ccccc21 106652459 VWUMOCNKWMQNFJ-ZDUSSCGKSA-N 246.310 1.254 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccccc1 1586318 YXMBDTHHYFCMKP-VURMDHGXSA-N 204.254 1.032 0 40 BDAB O=C1c2ccccc2C(=O)N1CCCCO 35650091 FWNCNQDIENYPDJ-UHFFFAOYSA-N 219.240 1.055 0 40 BDAB in-vitro C[C@H](NCC(=O)Nc1ccccc1)[C@@H]1CCCO1 35735851 WANKLARNWVNQJV-AAEUAGOBSA-N 248.326 1.782 0 40 BDAB COC(=O)[C@H]1O[C@@H]1c1cccc(OC)c1 59442364 ROUPNYQHQNBLDW-ZJUUUORDSA-N 208.213 1.308 0 40 BDAB CCONC(=O)c1cc(O)nc2ccccc12 12766239 YUOSQVXLFJVCNT-UHFFFAOYSA-N 232.239 1.622 0 40 BDAB O=C(NCCCn1ccnc1)[C@@H]1CC=CCC1 48325580 LFLSSALEUSVNGF-GFCCVEGCSA-N 233.315 1.746 0 40 BDAB CC(C)Nc1nc(C(F)(F)F)cc(=O)[nH]1 13398461 AVJAKWJFALXZDS-UHFFFAOYSA-N 221.182 1.609 0 40 BDAB O=C(O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)c1ccccc1F 4104956 BVVKPJIGNVJQBD-ARENWVFISA-N 249.241 1.371 0 40 BDAB CCOC(=O)c1[nH]c(C)nc1C(F)(F)F 75898427 LUTDMDSAVUHHQB-UHFFFAOYSA-N 222.166 1.914 0 40 BDAB in-vitro COc1ccc(-c2ncc(C=O)cn2)cc1OC 8730998 SMCZASNXKZMJPZ-UHFFFAOYSA-N 244.250 1.973 0 40 BDAB Nc1ncnc2c1C(=O)C[C@@H](c1ccco1)C2 408712801 SBANVUFAWRLDIP-ZETCQYMHSA-N 229.239 1.565 0 40 BDAB CC(C)CCN1CCOC[C@H]1c1ncon1 96000538 XWTIHSKIUJUBLT-JTQLQIEISA-N 225.292 1.489 0 40 BDAB NC(=O)c1nscc1NCc1cccnc1 4710220 GWDBXASPSIQEOG-UHFFFAOYSA-N 234.284 1.249 0 40 BDAB CCOC(=O)c1cc(CC(C)C)nn1C 14985176 XXAUNHYTQURBJV-UHFFFAOYSA-N 210.277 1.795 0 40 BDAB Clc1nc(N2CCOCC2)c2[nH]ccc2n1 91365820 HSNPJLJHRZVTNR-UHFFFAOYSA-N 238.678 1.448 0 40 BDAB in-vitro NCC(=O)N1CC2(CCCC2)c2ccccc21 83885994 CLXXWKCPFLEQBZ-UHFFFAOYSA-N 230.311 1.804 0 40 BDAB C[C@@H](/C=C/C(=O)O)COC[C@@H](C)/C=C/C(=O)O 87491342 FDUBMLURRHGVRD-AYRDZAOQSA-N 242.271 1.557 0 40 BDAB CCOCCCNC(=O)c1cn(CC)nc1C 28575897 HMCZJEAHUQWTGW-UHFFFAOYSA-N 239.319 1.368 0 40 BDAB CCN(CC(F)(F)F)C(=O)[C@H](C)n1cccn1 97263640 WTPFRROLUARIAC-QMMMGPOBSA-N 249.236 1.855 0 40 BDAB CNC(=N)NCCc1c[nH]c2ccccc12 84483276 DFWKFSLDHIOPQR-UHFFFAOYSA-N 216.288 1.454 0 40 BDAB C[C@H]1C[C@H]1c1nc(-c2cnccn2)no1 84508556 URUTYPJRUAJGRX-NKWVEPMBSA-N 202.217 1.650 0 40 BDAB C[C@H](C[C@@H](O)c1ccco1)NCc1ncc[nH]1 95448848 XUHKVBLMBKXSIK-NXEZZACHSA-N 235.287 1.605 0 40 BDAB O=C(NCCO)c1ccccc1NCC1CCC1 95973478 QWRVMRAPWSATTJ-UHFFFAOYSA-N 248.326 1.621 0 40 BDAB CCOC(=O)[C@]12C[C@H]1C1(CCCCC1)OC2=O 35325910 WMCJKLQNQFITGI-ZANVPECISA-N 238.283 1.816 0 40 BDAB CC(C)OCCCN[C@H]1CCC[C@H]1N 218873970 ARDDYTTVTDFFBK-MNOVXSKESA-N 200.326 1.271 0 40 BDAB O=C1CCC[C@H]1[C@]1(O)C(=O)Nc2ccccc21 3852185 TUJOETUOASYKPS-RNCFNFMXSA-N 231.251 1.196 0 40 BDAB biogenic COc1cccc(N[C@@H]2CCC[C@H]2N)c1 218876260 PIYNVKHKNJOAOO-VXGBXAGGSA-N 206.289 1.987 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCCC1=O 32727153 SKPSYCXTKZKUGY-MNOVXSKESA-N 238.331 1.304 0 40 BDAB Cc1cc(-c2cncnc2[C@@H]2CCCNC2)on1 72373569 AFAZAGQGXKCVSO-SNVBAGLBSA-N 244.298 1.907 0 40 BDAB O=C(NC[C@@H]1CCCN1)c1cccnc1Cl 79439209 BXCGNNRVCIBXLJ-QMMMGPOBSA-N 239.706 1.217 0 40 BDAB C[C@H]1CN(C(=O)[C@@H]2CCCO2)C(C)(C)CO1 36075951 XZWXXRSSHUOAIM-UWVGGRQHSA-N 227.304 1.191 0 40 BDAB O=S(=O)(O)C(F)(F)C(F)(F)F 38392247 GKNWQHIXXANPTN-UHFFFAOYSA-N 200.084 1.029 0 40 BDAB CCOC(=O)c1ccc(NC[C@H](C)O)nc1 35199970 LWPPAJQRWPHVKV-QMMMGPOBSA-N 224.260 1.051 0 40 BDAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN2)cc1 36047759 DCIIDUWEEGRJPX-LLVKDONJSA-N 248.282 1.164 0 40 BDAB CC(C)(C)c1cnc(Cn2cc(N)cn2)o1 72207446 WOIQWCSUKYMZAJ-UHFFFAOYSA-N 220.276 1.799 0 40 BDAB COCC(=O)N1CCCC[C@@H]1c1cnccn1 72382253 KIMNGBCETLCJQH-LLVKDONJSA-N 235.287 1.177 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)c2cc(N)cc(N)c2)C1 40294710 MSUZFJKINPYGDX-AOOOYVTPSA-N 247.342 1.969 0 40 BDAB CCc1c(C(=O)O)cc(C(C)=O)n1CC 78404554 CNHPVXZBKPBVQW-UHFFFAOYSA-N 209.245 1.971 0 40 BDAB COCCNC(=O)c1cn(-c2ccccc2)cn1 227115947 ASZQYMVTVPWLNJ-UHFFFAOYSA-N 245.282 1.249 0 40 BDAB COc1ccc([C@](C)(C(=O)O)N(C)C)cc1C 85393897 LCHLLZUUKJAVID-CYBMUJFWSA-N 237.299 1.865 0 40 BDAB CCOC(=O)OCCOCC(F)(F)F 199311363 ZIXZNCWBCYOOBX-UHFFFAOYSA-N 216.155 1.738 0 40 BDAB COc1ccc(C(=O)c2ccco2)cn1 43210672 QUMUNJFKCHRNIO-UHFFFAOYSA-N 203.197 1.914 0 40 BDAB CN1CCC(CNC(=O)OC(C)(C)C)CC1 82285476 DQWOOANNVFWGLH-UHFFFAOYSA-N 228.336 1.853 0 40 BDAB Cc1cc2c(cc1F)CC[C@@H](C(=O)O)O2 85399691 HASHYRYSVKMTMD-VIFPVBQESA-N 210.204 1.912 0 40 BDAB C[C@H](O)CCNC(=O)OCc1ccccc1 82994765 OOAUELNSZVJUDM-JTQLQIEISA-N 223.272 1.684 0 40 BDAB COC(=O)CCC(=O)c1ccc(OC)c(F)c1 49830036 QTRNIULWKCWEQP-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB O[C@H](c1ccc(Cl)nn1)C(F)(F)F 225734048 HENWEIFSWVIHRV-RXMQYKEDSA-N 212.558 1.726 0 40 BDAB CCS(=O)(=O)c1cc(CN)ccc1C 82642207 WZXGLPMGWAUROS-UHFFFAOYSA-N 213.302 1.247 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@]1(C)C(=O)O 141687569 NWYBTCVGQJWZGT-RGURZIINSA-N 201.222 1.080 0 40 BDAB Cc1nc(C2CC2)nc(N2CCNCC2)c1C 96516925 QVADOAHQEHJZTD-UHFFFAOYSA-N 232.331 1.380 0 40 BDAB C[C@H]([C@H](N)c1ccccc1F)S(C)(=O)=O 96524784 QXIPBQJHLJBOJM-XCBNKYQSSA-N 231.292 1.259 0 40 BDAB N[C@H]1C[C@]12CCN(C(=O)OCc1ccccc1)C2 95742993 WENOQIOUQAFDMC-JSGCOSHPSA-N 246.310 1.746 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)C(C)(C)C 96524852 HJMQQCDHLRTZNJ-SFYZADRCSA-N 207.339 1.183 0 40 BDAB O=C1Nc2cccnc2C12CCOCC2 521396111 ZJZUONYJHHVRDV-UHFFFAOYSA-N 204.229 1.082 0 40 BDAB Cc1c(CNc2cnn(CCF)c2)cnn1C 256052604 NYWRTTNXNIJXDJ-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB NCc1nccc(Cl)c1Br 616567876 PSGCDOWFXHQXKU-UHFFFAOYSA-N 221.485 1.956 0 40 BDAB O=C(c1ccoc1)N1C[C@@H]2CN(C3CC3)C[C@@H]2C1 585381872 BOMYPEGQOPFZKZ-TXEJJXNPSA-N 246.310 1.446 0 40 BDAB CN1C[C@@H]2CCN(C(=O)c3ccsc3)[C@H]2C1 585107626 ALQLHJFBHMVPPA-ONGXEEELSA-N 236.340 1.524 0 40 BDAB Cc1ccc(O)c(NC(=O)c2cccc[n+]2[O-])c1 48859964 IRTQBTZEUVRFGR-UHFFFAOYSA-N 244.250 1.586 0 40 BDAB Nc1cc(C(=O)Nc2ccncc2)ccn1 50700068 KMTBOBRUGXFZOP-UHFFFAOYSA-N 214.228 1.311 0 40 BDAB O=C(CC(F)(F)F)N[C@@H]1CCCC[C@H]1O 51989611 GAQPDWHNABKLGE-RNFRBKRXSA-N 225.210 1.359 0 40 BDAB CC(=O)N1CCC(CN2CCCC2)CC1 61939918 HPFMHZZFDAXFJX-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1cccc(Cl)c1 70053591 YVASJBKIHITARD-SNVBAGLBSA-N 239.702 1.681 0 40 BDAB Cc1ccn(CCOCC(F)(F)F)c(=O)c1 96007399 OCUNTNGWPKBMJG-UHFFFAOYSA-N 235.205 1.736 0 40 BDAB C[C@@H]1CC[C@H](C(=O)NCC(=O)c2ccco2)O1 97107437 ZJIRYSPTBBLSJX-LDYMZIIASA-N 237.255 1.146 0 40 BDAB CCC(CC)CN[C@H]1CCN(C(=O)OC)C1 95973168 OFHAQYTVISGGTE-NSHDSACASA-N 228.336 1.853 0 40 BDAB Fc1cccc(Cl)c1CNc1nn[nH]n1 5995940 SJUIAQFEXJCXMM-UHFFFAOYSA-N 227.630 1.604 0 40 BDAB CC[C@H](CO)NC(=O)OCc1ccccc1 34068554 SBWYBQRWDXWJDV-LLVKDONJSA-N 223.272 1.684 0 40 BDAB CCSc1nnc([C@H]2CCCNC2)n1C 5000658 ZDFYXTPMEGJUDG-QMMMGPOBSA-N 226.349 1.394 0 40 BDAB CCOc1ccccc1C[C@H](CN)CO 11978524 NLJBZQZPTCQYMH-SNVBAGLBSA-N 209.289 1.195 0 40 BDAB O=S(=O)(NCC1CC1)c1cccc(F)c1 12901211 AWZVCNDUMKRNJU-UHFFFAOYSA-N 229.276 1.514 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(F)c2)CCO1 12973462 BCHZTRDIKYDOID-SECBINFHSA-N 223.247 1.687 0 40 BDAB C[C@@H]1CCCCN1C(=O)C1CCNCC1 19410144 USGJTTNOBLHWBT-SNVBAGLBSA-N 210.321 1.387 0 40 BDAB COC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 1438691 XPJCPQOVGUMVLU-UWVGGRQHSA-N 248.282 1.034 0 40 BDAB biogenic O=C(O)CSc1ncnc2sccc12 2633020 DXFKYUFRYZVSAN-UHFFFAOYSA-N 226.282 1.868 0 40 BDAB in-vitro CC(=O)C1(O)CC(C)(C)OC(C)(C)C1 575441302 BAENJAYOHZFCMT-UHFFFAOYSA-N 200.278 1.674 0 40 BDAB Cc1ccc([C@H](O)CNC(C)(C)C)cn1 4869775 KCAFWXNNIKJFBA-LLVKDONJSA-N 208.305 1.812 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)c1ccoc1 40534276 ROBQRVXGONTGDU-NSHDSACASA-N 236.315 1.884 0 40 BDAB Cc1ccccc1C1=NO[C@@H](C(=O)O)C1 20594077 LGUIIQKRAPDXBD-SNVBAGLBSA-N 205.213 1.573 0 40 BDAB NC[C@@H](CO)Cc1c(F)cccc1Cl 11978552 FMSWKLRKGQECQK-ZETCQYMHSA-N 217.671 1.589 0 40 BDAB in-vitro CN(C)CCOC(=O)c1ccc(F)cc1 1247634 NRUQEQSAOISZES-UHFFFAOYSA-N 211.236 1.544 0 40 BDAB O=C(O)C[C@H](NO)c1ccc(Cl)cc1 1592373 KMDLBFFVJLDBCZ-QMMMGPOBSA-N 215.636 1.835 0 40 BDAB CCC(C)(C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102223344 PSSYGTQQQRFZJS-XWLWVQCSSA-N 233.311 1.982 0 40 BDAB CC(C)NC(=O)c1cn(-c2cccc(F)c2)nn1 57511722 GRFCPBMYYVVVIP-UHFFFAOYSA-N 248.261 1.545 0 40 BDAB C[C@H]1CN(c2ncnc3cccc(F)c23)CCO1 54055868 AXNYPHRNYYZFLJ-VIFPVBQESA-N 247.273 1.994 0 40 BDAB CN(C[C@@H]1CCCCO1)c1ccc(N)nc1 42463781 YDTROSYUEGPOPD-NSHDSACASA-N 221.304 1.669 0 40 BDAB CC(C)CNC(=O)N1CCC[C@H](CC(=O)O)C1 54302374 UZOMUKSOSWQWPO-SNVBAGLBSA-N 242.319 1.539 0 40 BDAB in-vitro C[C@H](O)CNC(=O)Nc1cccc(Cl)c1 23622992 AFEITTIPEXJZAB-ZETCQYMHSA-N 228.679 1.842 0 40 BDAB CC(C)(NC(=O)C(Cl)(Cl)Cl)C(=O)O 42768716 JFYGLGVPKRDJBH-UHFFFAOYSA-N 248.493 1.336 0 40 BDAB CCN(CC)C(=O)c1cnc(SC)nc1 107932976 JWSFWNCUHLTTBD-UHFFFAOYSA-N 225.317 1.681 0 40 BDAB CCN(CC)CCN1C(=O)c2ccccc2C1=O 1603031 IYFCGUZGMFMHPG-UHFFFAOYSA-N 246.310 1.624 0 40 BDAB CC(C)CNC(=O)COC(=O)c1cccs1 3297728 JEZIGXZDLVMHGY-UHFFFAOYSA-N 241.312 1.677 0 40 BDAB COc1ccccc1OC[C@@H](O)CNC(C)C 1999512 LFTFGCDECFPSQD-NSHDSACASA-N 239.315 1.433 0 40 BDAB world COc1ccc(C2(O)CCC(=O)CC2)nc1 108278825 MYNIIYFLSAWTBH-UHFFFAOYSA-N 221.256 1.421 0 40 BDAB CC(C)(C)C(=O)CNCC(=O)C(C)(C)C 36380462 VEZBVZCNBRMPKX-UHFFFAOYSA-N 213.321 1.806 0 40 BDAB CCN(C(=O)c1ccc(=O)n(C)n1)C1CCCC1 45486863 AAZPIBMSDTVRQB-UHFFFAOYSA-N 249.314 1.185 0 40 BDAB COC(=O)CNC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 48364865 MLDFHXZLUMBIJF-ONGXEEELSA-N 239.315 1.514 0 40 BDAB CC(C)c1cc(=O)[nH]c(C2(N)CCCC2)n1 70953235 AYUZYCDHBLLMLK-UHFFFAOYSA-N 221.304 1.621 0 40 BDAB COCCOc1ccc([C@@H](C)N)cc1OC 19281221 HHUKOJYUKSTZBZ-SECBINFHSA-N 225.288 1.740 0 40 BDAB C[C@H]1Cc2cc(S(=O)(=O)N(C)C)ccc2N1 20134384 BRJNDKQMVSNGFZ-QMMMGPOBSA-N 240.328 1.293 0 40 BDAB N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12 14007983 AZKBNPLDOBTBBR-MJBXVCDLSA-N 216.328 1.856 0 40 BDAB Cc1ccc(CN(C)[C@H](C)C(=O)NC2CC2)o1 65605030 QVSLWWHTRVSNHV-SNVBAGLBSA-N 236.315 1.687 0 40 BDAB CN1C(=O)[C@H]2Cc3ccccc3CN2C1=S 5525373 HZGMMSIBWXESDC-SNVBAGLBSA-N 232.308 1.170 0 40 BDAB CCCN1CC(OC(=O)C2CCCC2)C1 96013385 ISCJLEYTDRIBGT-UHFFFAOYSA-N 211.305 1.814 0 40 BDAB CN(C)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 16697522 QDGMWECEVJXVJU-CYBMUJFWSA-N 248.326 1.959 0 40 BDAB COCC(=O)Nc1ccc(F)c(F)c1F 69417178 ONOWIQBTEXBUJC-UHFFFAOYSA-N 219.162 1.689 0 40 BDAB COc1ccc(C(=O)NCc2ccccn2)cn1 17167954 MGXDSZUZHWRBCG-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1C1CCCCC1 70263780 TVFVNWYNAPIKLB-LLVKDONJSA-N 231.361 1.991 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(C)ccc1O 19838188 BYEAPSZPOBDSQL-SECBINFHSA-N 223.272 1.465 0 40 BDAB CC[C@@H](COC)NC(=O)c1ccccc1OC 78844751 XFEJDQFHRPSECJ-JTQLQIEISA-N 237.299 1.850 0 40 BDAB Cc1ccc2cccnc2c1S(N)(=O)=O 95347528 MPPQGRXWDQLDRU-UHFFFAOYSA-N 222.269 1.191 0 40 BDAB in-vitro COCCCCC(=O)N1[C@@H](C)CN(C)C[C@H]1C 95440463 NFQLFRGXBWBSPX-TXEJJXNPSA-N 242.363 1.354 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@H](C)S(C)(=O)=O 73318821 HRHCCRABPNDUPP-AEJSXWLSSA-N 247.360 1.209 0 40 BDAB CCOC(=O)c1nn2ccccc2c1C=O 95935348 BVYLKEQKLCAOMR-UHFFFAOYSA-N 218.212 1.324 0 40 BDAB C[C@@H]1CN(C(=O)C2(CN)CCCC2)C[C@H]1C 86011817 KCVIRWCBBZUZTN-GHMZBOCLSA-N 224.348 1.620 0 40 BDAB O=C(NC(=S)c1cccnc1)N1CCCCC1 408732195 PCYHEXYZWJBZJP-UHFFFAOYSA-N 249.339 1.953 0 40 BDAB Cc1nc2ccccc2n1[C@H]1COC[C@@H]1O 304238335 NAUUTOLWKAZEHG-RYUDHWBXSA-N 218.256 1.277 0 40 BDAB O=C(O)Cc1cn2cc(C(F)(F)F)ccc2n1 36243580 AMHRIMIWEWHXRJ-UHFFFAOYSA-N 244.172 1.980 0 40 BDAB CN1C[C@@H](N)[C@@H](c2cccc(Cl)c2)C1 74150678 JTOBATWTMMBNKW-GHMZBOCLSA-N 210.708 1.696 0 40 BDAB CN(c1cc(Cl)ncn1)[C@H]1CCCNC1 72203516 SPDWRJWKMFHTGN-QMMMGPOBSA-N 226.711 1.318 0 40 BDAB CC(C)N1CCN(c2ccc([C@@H](C)N)cn2)CC1 72225616 PTNMOBFGCYRMOZ-GFCCVEGCSA-N 248.374 1.632 0 40 BDAB COc1ccc([C@@H]2CCCN2C=O)cn1 72211652 WOSPTMXVLYMOHN-JTQLQIEISA-N 206.245 1.384 0 40 BDAB COCC(=O)N1CCCC[C@H]1c1cnccn1 72382254 KIMNGBCETLCJQH-NSHDSACASA-N 235.287 1.177 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@H]2N)c1 74184981 CVUZDGAQAXALIR-VXGBXAGGSA-N 206.289 1.052 0 40 BDAB CCOC(=O)c1cc(OCC(C)C)n[nH]1 72209350 OTIQASMQNPBOFP-UHFFFAOYSA-N 212.249 1.621 0 40 BDAB CNC(=O)CCc1nc(-c2cccc(F)c2)no1 198455698 DBZPALHRLICMCH-UHFFFAOYSA-N 249.245 1.554 0 40 BDAB CC(C)n1cc(CNCCCCO)cn1 193254073 UBOWBBUJTRGCIP-UHFFFAOYSA-N 211.309 1.326 0 40 BDAB CN1C[C@H](c2cccc(F)c2)[C@@H](CO)C1 225609030 PMTYDJRHJNLFNW-ZYHUDNBSSA-N 209.264 1.463 0 40 BDAB CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 84250057 SIAYMOIYVZXQNT-VHSXEESVSA-N 229.320 1.870 0 40 BDAB c1ccc2c(c1)CCc1nnnn1CC2 45027756 HOFAMOXILWORNJ-UHFFFAOYSA-N 200.245 1.014 0 40 BDAB COCCCN1CCN[C@H]2CCCC[C@@H]21 225711706 VYWZRUFXEWYJCB-RYUDHWBXSA-N 212.337 1.239 0 40 BDAB COc1ccc(F)c(F)c1C(=O)N(C)OC 199742695 MUHYIRPRJQDKPN-UHFFFAOYSA-N 231.198 1.607 0 40 BDAB CCOCCCN1CCN[C@@H]2CCC[C@@H]21 225715793 XMJKNXPALFVAJK-NEPJUHHUSA-N 212.337 1.239 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@H](N)[C@H]2C1 82327549 IKTNEZKFSOMQJI-OUAUKWLOSA-N 240.347 1.981 0 40 BDAB Nc1nc2cc(Cl)c(Cl)cn2n1 230477971 SNUIPFJMYSOGBI-UHFFFAOYSA-N 203.032 1.618 0 40 BDAB CCn1cc(NC(=O)c2cc(F)c[nH]2)cn1 334888665 LCLLYPSAVKQURF-UHFFFAOYSA-N 222.223 1.623 0 40 BDAB CN1CCc2onc(CNc3ncccn3)c2C1 96259734 JFBPDQFEALSHEW-UHFFFAOYSA-N 245.286 1.065 0 40 BDAB CCOc1ccc2[nH]c(=O)cc(O)c2c1 238288352 IEUUESIGPPULSV-UHFFFAOYSA-N 205.213 1.632 0 40 BDAB CC(=O)O[C@H]1OCCCC1(Cl)Cl 160357 NVEIBZFEVMVCPU-ZCFIWIBFSA-N 213.060 1.860 0 40 BDAB Brc1cnc2c(c1)OCO2 39247108 HGGHHALBPHBHNP-UHFFFAOYSA-N 202.007 1.573 0 40 BDAB CCOC(=O)N[C@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C 245241263 ZPRXYQLZYUPPGR-QYTUQVAYSA-N 241.331 1.918 0 40 BDAB Cc1nc(Nc2nncs2)cc(C2CNC2)n1 257328414 XFNXAISYXRWTJI-UHFFFAOYSA-N 248.315 1.067 0 40 BDAB COCCNC(=O)c1oc2ccccc2c1OC 252478331 AJJUATOTYVBYHW-UHFFFAOYSA-N 249.266 1.818 0 40 BDAB c1ccc(CN2CCOC[C@@H]2c2ccn[nH]2)nc1 257304149 SKGPWAPDUZELQY-CYBMUJFWSA-N 244.298 1.378 0 40 BDAB COc1ccccc1C(=O)/C=C\C(=O)O 95727091 UJSUZYNQPVWDCA-SREVYHEPSA-N 206.197 1.519 0 40 BDAB COc1ccc(NC(=O)NCc2cc[nH]n2)cn1 48018118 IOTMQUXIIHOBIX-UHFFFAOYSA-N 247.258 1.135 0 40 BDAB Cn1c(=O)c2ccccc2n1CC1(C)COC1 931246573 PKFDKBMRODCJEW-UHFFFAOYSA-N 232.283 1.377 0 40 BDAB Cc1nc(Cl)c2c(c1C)C(N)=NC2=N 66089446 PQBREVRQGOIFAZ-UHFFFAOYSA-N 208.652 1.396 0 40 BDAB FC(F)Cn1cc(NCC2CCOCC2)cn1 90189545 WRHDBZUFVQUDJY-UHFFFAOYSA-N 245.273 1.987 0 40 BDAB COc1ccc(-c2ncccn2)cc1N 82531435 TWRTVBXNLFIYFQ-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB CCCCNC(=O)CN(C)[C@H](C)c1ccncc1 89954742 RPBVZZNLOMEJCF-GFCCVEGCSA-N 249.358 1.991 0 40 BDAB COC(=O)[C@H](C)CN(C)c1ncnc2[nH]ccc12 95973020 NOFXXCFDMFYVFU-MRVPVSSYSA-N 248.286 1.203 0 40 BDAB O=C(O)c1ccc(C2CCNCC2)c(F)c1 309407527 WFXYJPLYUCVUOH-UHFFFAOYSA-N 223.247 1.991 0 40 BDAB COc1ccc(C(F)(F)[C@@H](N)C(=O)O)cc1 4348051 XBGBJVGQZFAXJT-QMMMGPOBSA-N 231.198 1.199 0 40 BDAB CCCc1cc(=O)oc2c(C=O)c(O)cc(O)c12 5807487 ZAJHTCIZKOYEAX-UHFFFAOYSA-N 248.234 1.969 0 40 BDAB CCC1([C@@H](C)C=C(C)C)C(=O)NC(=O)NC1=O 18202885 VELIJARCYHAWJO-QMMMGPOBSA-N 238.287 1.351 0 40 BDAB C[C@H](Cc1ccccc1Br)NN 161777845 QVYHBNJGTAPTDS-SSDOTTSWSA-N 229.121 1.843 0 40 BDAB COc1ccc(C(=O)N2CCC(=O)CC2)cc1 2558206 VPFHRKGREARMOF-UHFFFAOYSA-N 233.267 1.500 0 40 BDAB CNC(=O)NC(=O)CSC1CCCCC1 7602943 CCLSYSJZIOWIFP-UHFFFAOYSA-N 230.333 1.508 0 40 BDAB CC(C)c1nnc(Cn2ccccc2=O)s1 530159306 GKRZBZYASCXCDK-UHFFFAOYSA-N 235.312 1.872 0 40 BDAB N[C@H]1COC[C@H]1Oc1nccc2ccccc12 585651185 AVFJWCLWEBFLJO-NWDGAFQWSA-N 230.267 1.340 0 40 BDAB COc1ccc(N2C[C@H](CO)CC2=O)cc1 11893647 REVUEIRYNHACCE-SECBINFHSA-N 221.256 1.040 0 40 BDAB Cc1cccc(Cl)c1-n1cc(CO)nn1 585143448 MYPAKCNQXQCNRD-UHFFFAOYSA-N 223.663 1.721 0 40 BDAB CCOCC(=O)NC1CCC(F)(F)CC1 342057865 DZPQMMIVYNKWDX-UHFFFAOYSA-N 221.247 1.717 0 40 BDAB CC(C)(C)c1ccc(OC[C@H]2CCCN2)nn1 585652754 VHSCFAAWAOVEFX-SNVBAGLBSA-N 235.331 1.905 0 40 BDAB N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1 112476 IZPOHNAFLAXBCQ-ZDUSSCGKSA-N 232.327 1.569 0 40 BDAB COCC(=O)NCCO[C@@H]1CCCC[C@H]1C 40534969 MPKDAQHCKVJDAO-GHMZBOCLSA-N 229.320 1.344 0 40 BDAB CO[C@H]1C[C@@H]2CN(Cc3ccccc3)CCN2C1 1857794377 SZUURXZKEJNHOE-CABCVRRESA-N 246.354 1.592 0 40 BDAB O=C1CNC(=S)N1Cc1cccc(Cl)c1 76870 VFLNHJRPUSJQIZ-UHFFFAOYSA-N 240.715 1.557 0 40 BDAB C[C@@]12CC=CC[C@H]1C(=O)N(c1nccs1)C2=O 616667 OEUOZRFPYCRANJ-QPUJVOFHSA-N 248.307 1.989 0 40 BDAB O=C(Nc1cccc(F)c1)[C@@H]1COCCO1 32644418 IDLXWHQBTMZIHG-JTQLQIEISA-N 225.219 1.180 0 40 BDAB Cc1ccc([C@@H](C)N(C)CC(N)=O)s1 52132423 HDCXJQLBVZJVFM-MRVPVSSYSA-N 212.318 1.535 0 40 BDAB NC(=O)c1cc(NC(=O)C2CC2)ccc1Cl 32769469 AFXWFKZZEJLMLG-UHFFFAOYSA-N 238.674 1.787 0 40 BDAB Cc1nc2n(n1)C1=CC(C)(C)CC(=O)C1=NN2 6320417 AQDGAMKMMDMZJG-UHFFFAOYSA-N 231.259 1.208 0 40 BDAB CCO[C@H](CNC)c1ccc(OC)cc1 50481927 KBLVIJKAFBDFFK-GFCCVEGCSA-N 209.289 1.992 0 40 BDAB CCN(CC(=O)O)C(=O)Cc1cc(C)ccc1C 53141846 QPGNIMDOXCMXAD-UHFFFAOYSA-N 249.310 1.779 0 40 BDAB CCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 874233 ITMWMUMGRHXBTK-NSHDSACASA-N 231.299 1.174 0 40 BDAB O=C(N[C@@H](CO)c1ccccc1)C1CC1 1393023 LHRJGMHMGUJVQF-NSHDSACASA-N 205.257 1.246 0 40 BDAB CC(C)c1cc(CN2CCNCC2)no1 22763274 QGIRNUPQMZDLCB-UHFFFAOYSA-N 209.293 1.203 0 40 BDAB OC1CCN(c2cnc3ccccc3n2)CC1 26135788 JZJSQAQFQVNRLK-UHFFFAOYSA-N 229.283 1.591 0 40 BDAB CCc1cc(-c2cc(O)n3nc(C)cc3n2)no1 100230961 IMYYORWRXMYTNH-UHFFFAOYSA-N 244.254 1.961 0 40 BDAB CN[C@H](CN)c1ccc(Br)cc1 50269827 SMZZXIQFAQJFDI-SECBINFHSA-N 229.121 1.668 0 40 BDAB CC(C)(C)c1nc(CNCCO)cs1 58004724 OAVODZFDTAYFLK-UHFFFAOYSA-N 214.334 1.523 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](C(=O)O)C2)c(C)o1 62117191 UKQQMKNRMQNIGK-VIFPVBQESA-N 237.255 1.443 0 40 BDAB O=C(O)c1cnc(-c2ccccc2F)[nH]c1=O 22124081 BYVGMVMYDBDHMH-UHFFFAOYSA-N 234.186 1.274 0 40 BDAB CCNc1nn2cnnc2c2ccccc12 27913278 FJFBEMOXZQKLCY-UHFFFAOYSA-N 213.244 1.709 0 40 BDAB Cn1cc([S@@](C)=O)c(=O)c2ccsc21 59219126 OBXCLAWOVRINPU-AWEZNQCLSA-N 227.310 1.337 0 40 BDAB CC(C)NC(=O)c1cccc(S(C)(=O)=O)c1 12891701 KCFQTHFOKKMNRR-UHFFFAOYSA-N 241.312 1.228 0 40 BDAB COC(=O)CSc1nnc(NC2CC2)s1 12976371 GXJRTZNGKVYAIO-UHFFFAOYSA-N 245.329 1.378 0 40 BDAB COc1ccc2c(c1)c1ncnc(NN)c1n2C 408712488 UCJBGNNOKWOOEA-UHFFFAOYSA-N 243.270 1.416 0 40 BDAB COc1ccccc1[C@@H]1CNC[C@H]1C(=O)O 4241694 RXEAROWKSOELNY-VHSXEESVSA-N 221.256 1.083 0 40 BDAB O=C(Cn1cnc2ccccc21)NC1CC1 5190914 VLDLFHROWFNFIE-UHFFFAOYSA-N 215.256 1.315 0 40 BDAB COc1ccccc1CN(C)CCCN 4384433 RORYCJLCEZEEPQ-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB O=C(O)CCN1CCC(N2CCCC2)CC1 70638428 LNMNUJXMEPTXHH-UHFFFAOYSA-N 226.320 1.021 0 40 BDAB Cc1cccc(NC(=S)NC2CC2)n1 7143460 PLIGJRAZOMBOGI-UHFFFAOYSA-N 207.302 1.839 0 40 BDAB CC(C)[C@@H](CO)NCc1noc2c1CCCC2 96007180 QGYHAJXEGZHPNT-GFCCVEGCSA-N 238.331 1.660 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)NCC1(C2CC2)CC1 97036828 DJJHIOCAVIZSMB-BDAKNGLRSA-N 223.272 1.014 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NC(C)(C)C(C)(C)C(=O)O 83643865 LFBPYQQWKUKPCS-HTQZYQBOSA-N 227.304 1.648 0 40 BDAB Cc1ccc2nc(Cl)c(C=O)c(=O)n2c1 19958533 IFIDKJSJJFREGQ-UHFFFAOYSA-N 222.631 1.469 0 40 BDAB C[C@@H]1CCCC[C@H]1CN1CC[C@H](C(N)=O)C1 97108400 WVNLXVGHATYAGL-WOPDTQHZSA-N 224.348 1.620 0 40 BDAB CCCNCc1cnc(NC(C)C)nc1 62717615 HCSXJPLTHYNGEN-UHFFFAOYSA-N 208.309 1.797 0 40 BDAB COCC(=O)c1ccccc1OC(C)=O 308789088 BTAFFCRBVGJPNW-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB CCC[C@@H](C)NC(=O)C(=O)NCc1ccco1 26895382 JPFIOPNGDUONHS-SECBINFHSA-N 238.287 1.201 0 40 BDAB CC(=O)N1CCNC[C@H]1c1ccccc1 60191945 JKCCWVVTQBVDNL-LBPRGKRZSA-N 204.273 1.179 0 40 BDAB CCC(=O)Nc1ccc2sc(NN)nc2c1 62716742 LWQNSYAJQGYJPT-UHFFFAOYSA-N 236.300 1.930 0 40 BDAB Nc1ccc([C@H]2CCCCN2C=O)cn1 72212393 ZEWAGGHBXLRWDF-SNVBAGLBSA-N 205.261 1.347 0 40 BDAB O=Cc1cc(Br)cn1CC(=O)O 78405500 JRCWYCMOWBKWBY-UHFFFAOYSA-N 232.033 1.148 0 40 BDAB Cc1ccc(F)c2[nH]c(=O)cc(C(=O)O)c12 218689139 IILHIMDYPXNXHU-UHFFFAOYSA-N 221.187 1.674 0 40 BDAB Nc1cccc(COCC(=O)N2CCCC2)c1 72220907 DDZUNZMWWLZRPM-UHFFFAOYSA-N 234.299 1.408 0 40 BDAB CCCCNC(=O)c1cc(N)ccc1N(C)C 40296920 FIDJZBXPZXIBSA-UHFFFAOYSA-N 235.331 1.865 0 40 BDAB Oc1[nH]c(=S)nnc1Cc1ccc(F)cc1 82721054 MFZHVBZTPRMFOK-UHFFFAOYSA-N 237.259 1.970 0 40 BDAB O=Cc1cccn1-c1nnc(N2CCCC2)s1 45796072 UXJJSZBLJIXATM-UHFFFAOYSA-N 248.311 1.742 0 40 BDAB CCc1nc(CNC(=O)[C@@H]2CCCN2)cs1 45795880 HOXULEYXGSOQNQ-VIFPVBQESA-N 239.344 1.074 0 40 BDAB CCC(CC)C(=O)Nc1cnc(N(C)C)nc1 75161678 AHUQOQWYNAJFCN-UHFFFAOYSA-N 236.319 1.917 0 40 BDAB O=C(N[C@H]1CNC[C@@H]1F)OCc1ccccc1 83317143 KZWUUEWPRQZDNF-QWRGUYRKSA-N 238.262 1.223 0 40 BDAB CC(C)(C)c1nnc([C@H]2CCCNC2)o1 83289374 VKPXURUBRYITSM-QMMMGPOBSA-N 209.293 1.834 0 40 BDAB Cc1c(Cl)c(CN2CC[C@@H](F)C2)nn1C 335176431 KSRSGJDBKMRSHM-MRVPVSSYSA-N 231.702 1.926 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2CO 238130437 FZSNTGVWRIIJNL-AEJSXWLSSA-N 227.304 1.624 0 40 BDAB CNc1nc(Cl)nc(C(=O)OC)c1Cl 91294529 ZYVWLVPPFQRKJO-UHFFFAOYSA-N 236.058 1.612 0 40 BDAB O=C1C[C@H]2NCC[C@@H]2N1c1ccsc1 96246042 RISYASHBQSFZFP-BDAKNGLRSA-N 208.286 1.215 0 40 BDAB CC(C)(C)OC(=O)N1CCc2c(O)n[nH]c2C1 96326999 DSAFVJWOGDRKKN-UHFFFAOYSA-N 239.275 1.409 0 40 BDAB CCN(CC(=O)NC)c1ccccc1C 96967684 PCBXFRSDRHUXOG-UHFFFAOYSA-N 206.289 1.567 0 40 BDAB C[C@H](CO)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 238857045 XWGPEURLQQDWEV-BSKUUZOQSA-N 209.333 1.782 0 40 BDAB CC(C)N(C)Cc1ncn2c1CNCCC2 96259474 WDXKSUCGOFGSKX-UHFFFAOYSA-N 222.336 1.217 0 40 BDAB c1cncc(COC[C@@H]2CC[C@H]3NCCO[C@@H]23)c1 247846113 MSMJEAVQQBLCMH-MJBXVCDLSA-N 248.326 1.365 0 40 BDAB O=C(O)C1=C(c2ccccc2F)COC1=O 242648347 QTELKIZYRGHVSA-UHFFFAOYSA-N 222.171 1.221 0 40 BDAB CC[C@H]1CN(C(=O)[C@H](C)SC)CCO1 40525056 IYINEDMBQUYYJQ-IUCAKERBSA-N 217.334 1.375 0 40 BDAB CCN1N=C(c2cccc(OC)c2)[C@H](C)C1=O 634584410 BDKRMZSKEDQNNQ-VIFPVBQESA-N 232.283 1.898 0 40 BDAB COCC1(C)CN(C(=O)c2nocc2C)C1 632799100 PIBKEFMWIGPPSI-UHFFFAOYSA-N 224.260 1.092 0 40 BDAB CC(C)n1ncc2c1C[C@H]1CC[C@H]2[C@H]1N 575425845 XXZXIZRBHILPDF-LNLATYFQSA-N 205.305 1.841 0 40 BDAB Nc1nc2c(F)cc(Br)cn2n1 675052043 VSRZQZIHUHKKRB-UHFFFAOYSA-N 231.028 1.213 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)c1ccco1 46016201 DLXIMZXNXTYULI-SNVBAGLBSA-N 245.282 1.821 0 40 BDAB CCOc1cccc(NC(=O)NCCOC)c1 48118351 PKPQTHJWOWSREN-UHFFFAOYSA-N 238.287 1.853 0 40 BDAB c1ccc2oc([C@H]3COCCN3)nc2c1 82927588 XPMSPZZKWFWKPT-SECBINFHSA-N 204.229 1.489 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNCCC1(C)C 84237595 YFWWYSXNDODXMP-SECBINFHSA-N 228.336 1.899 0 40 BDAB CC(C)(C)CC(=O)NC1(C(=O)O)CCC1 88048543 XDJDOAUUAREEQA-UHFFFAOYSA-N 213.277 1.546 0 40 BDAB O=C(NC1CCCC1)N1Cc2cncnc2C1 585332174 KDIIWFLWXCRSBC-UHFFFAOYSA-N 232.287 1.444 0 40 BDAB CCOc1cc(N2CC[C@@H](C)[C@@H](O)C2)ncn1 195567177 JFNFXMREXXRLTK-ZJUUUORDSA-N 237.303 1.082 0 40 BDAB CC(C)CNc1nc(N)c2cn[nH]c2n1 95460583 ITTOAYLAKJJDCM-UHFFFAOYSA-N 206.253 1.003 0 40 BDAB CC(=O)c1c(F)cccc1N[C@H](C)CO 97144419 FYKXUYPJDHDXNW-SSDOTTSWSA-N 211.236 1.821 0 40 BDAB C1CC[C@@H]2CN(CCN3CCOCC3)C[C@H]2C1 19366075 DGSFCBWUKDGJBJ-ZIAGYGMSSA-N 238.375 1.441 0 40 BDAB C[C@@]1(C2=CCCCC2)CCC(=O)NC1=O 5758847 XGLFSNZOXUTEAP-LBPRGKRZSA-N 207.273 1.930 0 40 BDAB C[C@H](NC(=S)NC1CCCCC1)C(=O)O 5919415 WRPUYTBOBOOMBQ-ZETCQYMHSA-N 230.333 1.256 0 40 BDAB Cc1c(C(=O)O)sc(N)c1C(=O)O 16249624 GRMAFXUULIJSLF-UHFFFAOYSA-N 201.203 1.035 0 40 BDAB N[C@@H](Cc1c[nH]cn1)c1nc2ccccc2[nH]1 19272150 NCYRLNWTVLLSHF-VIFPVBQESA-N 227.271 1.529 0 40 BDAB Cc1cccc(C)c1OCC1=NCCN1 1702248 ZPRILVGHSBDMBF-UHFFFAOYSA-N 204.273 1.684 0 40 BDAB COc1cc(/C=C/C(=O)O)ccc1OCCO 4215337 YNUMZJCKFQVSRH-HWKANZROSA-N 238.239 1.164 0 40 BDAB in-man O=C([C@@H]1CC=CCC1)N1CC[C@@H](n2nccn2)C1 253472897 QJRCLLKPLFASOX-VXGBXAGGSA-N 246.314 1.408 0 40 BDAB Cc1cc(CN(C)C(=O)c2cnccn2)no1 31115569 VGCSXMIQYFYLQN-UHFFFAOYSA-N 232.243 1.045 0 40 BDAB COCCCNC(=O)c1cccc(N(C)C)c1 28202450 HYVCSPYYKCPGAJ-UHFFFAOYSA-N 236.315 1.519 0 40 BDAB CC(C)N1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccccn1 40162958 YKPGTPDRMJJFDN-BXKDBHETSA-N 248.282 1.464 0 40 BDAB biogenic CN(CC(=O)NC1CC1)C1CCCCCC1 40477645 SWZVQWIPARKIPS-UHFFFAOYSA-N 224.348 1.920 0 40 BDAB COc1ccc(C(=O)O)cc1OC(F)F 20475445 DDERGTQRHJFPCR-UHFFFAOYSA-N 218.155 1.995 0 40 BDAB in-vitro CCCNC(=O)Nc1cccc(C(N)=O)c1C 40527092 MJKOPHSBQJQTJL-UHFFFAOYSA-N 235.287 1.625 0 40 BDAB COCC(=O)Nc1ccc(C(N)=O)c(Cl)c1 31953951 KDVFFXHZZWSPOX-UHFFFAOYSA-N 242.662 1.024 0 40 BDAB N=C(N)NCCOc1ccc2ccccc2c1 31982518 NXKXIGPZLVLLLH-UHFFFAOYSA-N 229.283 1.702 0 40 BDAB CC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 84285 SWNSVADMLMQOJW-MRVPVSSYSA-N 218.256 1.628 0 40 BDAB OCC[C@H](NC[C@H]1C[C@H]2C=C[C@H]1C2)C1CC1 101543786 YNDLPRWMRBRGIW-DEQVHRJGSA-N 221.344 1.949 0 40 BDAB CC(=O)Nc1cccc(S(C)(=O)=O)c1 345700 GURRNVKSFVATET-UHFFFAOYSA-N 213.258 1.049 0 40 BDAB NNCc1ccc(I)cc1 60187602 JRBYEYSVCBDBQO-UHFFFAOYSA-N 248.067 1.255 0 40 BDAB CCC(C)(C)NC(=O)c1cnc(C)cn1 32666272 VSSQCENKDRIUMR-UHFFFAOYSA-N 207.277 1.703 0 40 BDAB O=C1CC[C@@H](c2nc3ccccc3o2)C(=O)N1 1623829 BPJJXIGYEZKQKP-SSDOTTSWSA-N 230.223 1.348 0 40 BDAB N[C@@H](C(=O)O)C(F)(F)c1ccccc1 4204220 JBEORUXTAHKJOG-ZETCQYMHSA-N 201.172 1.190 0 40 BDAB CCN1C(=O)N/C(=C/c2cc(C)n(C)c2C)C1=O 6951353 CGUNUNGSHJXCRG-YRNVUSSQSA-N 247.298 1.555 0 40 BDAB Cc1ccccc1OCCC(=O)N1CCOCC1 46869845 YNHOVUBLIKKHLY-UHFFFAOYSA-N 249.310 1.623 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)N[C@H](C)C(=O)O 33434475 PVNYUBVYNXAWMN-BDAKNGLRSA-N 237.255 1.043 0 40 BDAB Nc1cc(N2C(=O)CCC2=O)ccc1F 22214166 YCZCNWWMOUAKFV-UHFFFAOYSA-N 208.192 1.061 0 40 BDAB in-vitro COc1ccc(C(=O)N2CC(O)=CC2=O)cc1 104209239 CLYXGNWMGASQRT-UHFFFAOYSA-N 233.223 1.120 0 40 BDAB c1ccc(-n2cnnc2CNCC2CC2)cc1 54526721 IIWLASZKQHSINT-UHFFFAOYSA-N 228.299 1.767 0 40 BDAB C[C@@H]1C[C@@H]1CNC(=O)Nc1nccs1 43160032 GJJAPNWXHMOOCZ-RNFRBKRXSA-N 211.290 1.921 0 40 BDAB Cc1cnc(C(=O)Nc2c(C)c(C)nn2C)cn1 106717120 FPRFDICLJDBQIU-UHFFFAOYSA-N 245.286 1.388 0 40 BDAB CC[C@H]1C(=O)Nc2ccc(C(=O)O)cc21 104449192 KTVWKKBTUXRUTH-SSDOTTSWSA-N 205.213 1.831 0 40 BDAB COc1ccc(C(=O)Nc2cn[nH]c2)cc1F 35237715 IBPSQGCGHBGMCQ-UHFFFAOYSA-N 235.218 1.810 0 40 BDAB CCOCC(=O)Nc1cc(C)cnc1OC 76093385 HVKJFCJIROYTBV-UHFFFAOYSA-N 224.260 1.374 0 40 BDAB COCCn1cnc2c([nH]c3ccccc32)c1=O 2343151 JXZVOQWRLCBPPB-UHFFFAOYSA-N 243.266 1.524 0 40 BDAB COc1cc(CNc2ccn(C)n2)ccc1O 20352796 SKPAYOMDWNVXPM-UHFFFAOYSA-N 233.271 1.746 0 40 BDAB COC(=O)C[C@@H](N)c1ccccc1OC 4298879 DZLXYLGMAADKPH-SECBINFHSA-N 209.245 1.258 0 40 BDAB CCCNC(=O)[C@@H](C)N(C)Cc1ccc(C)o1 65575253 WWIMZPZXODAQDR-LLVKDONJSA-N 238.331 1.935 0 40 BDAB O=C1C[C@@]2(CCN=N2)C(=O)N1c1ccc(F)cc1 4936845 KNKIHHVGRFGGFQ-LBPRGKRZSA-N 247.229 1.684 0 40 BDAB C[C@H](N[C@@H]1CCOC1)c1cncc(F)c1 90773915 DVVPBYIJLLCUKW-GZMMTYOYSA-N 210.252 1.660 0 40 BDAB C[C@H]1CCCN(C(=O)CSc2ncn[nH]2)C1 9366191 IJUCCPIBFAGPNA-QMMMGPOBSA-N 240.332 1.155 0 40 BDAB O=C(C1CC1)N1CCO[C@H](c2ccccc2)C1 24012943 WUDKZKPPVWXOAR-ZDUSSCGKSA-N 231.295 1.997 0 40 BDAB Cc1ccc(C)c(-n2cc(C(=O)O)nn2)c1 20216585 GCTNCQTUDFECKS-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB O=C(C[C@H]1C=CCC1)N[C@@H]1CCc2nccn2C1 97197809 LGOQGCGAMSLKKA-NWDGAFQWSA-N 245.326 1.670 0 40 BDAB Cc1cccnc1CNC(=O)Nc1ccnn1C 97377923 OIKXJMYHBSQQIB-UHFFFAOYSA-N 245.286 1.445 0 40 BDAB CC(C)N(C[C@H](C)O)C(=O)C1CCCC1 95432293 CNQZBCNDYRNTJY-JTQLQIEISA-N 213.321 1.794 0 40 BDAB O=C(O)c1ccnc(O)c1Br 98096495 NGCMMBDQCFPNPI-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB in-vitro Cc1cccc(C(=O)N[C@@H]2CC[C@@H](C(=O)O)C2)c1 95961816 TUORVYSYPMGOBD-VXGBXAGGSA-N 247.294 1.978 0 40 BDAB Cc1cc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)ccn1 95981929 YHPHNOBXIQVANO-WDEREUQCSA-N 247.298 1.449 0 40 BDAB CCc1noc(C)c1COCc1ncc[nH]1 95990960 BANOAYUJSNJFRA-UHFFFAOYSA-N 221.260 1.985 0 40 BDAB CC1(C)Cc2ccc(C(N)=O)c(O)c2O1 85504067 GRXRHZOVQKTZNT-UHFFFAOYSA-N 207.229 1.205 0 40 BDAB COC(=O)c1cccc(C)c1C(=O)OC 89157262 CSYOORDPNRFQTI-UHFFFAOYSA-N 208.213 1.568 0 40 BDAB in-vitro COC(=O)C[C@@H](CN)c1cccc(F)c1 62702177 HJMHJOXGYHJIBG-VIFPVBQESA-N 211.236 1.431 0 40 BDAB CC(C)O[C@H](CN)c1ccc2c(c1)OCCO2 62711786 QMQPWQOBJDKJJU-CYBMUJFWSA-N 237.299 1.883 0 40 BDAB CCN1C[C@H](CN(C)C(C)=O)Oc2ccccc21 32781113 IJEKEBKCCDIOJM-LBPRGKRZSA-N 248.326 1.752 0 40 BDAB Cc1ncc(-c2nnc(-c3ccncc3)o2)cn1 216613091 CDEDJCVLQJTOTC-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB OCCNC[C@@H]1CCN(Cc2ccccc2)C1 34264454 OLMHHSBJCGAUHX-AWEZNQCLSA-N 234.343 1.090 0 40 BDAB O=C(O)[C@@H]1OCCO[C@@H]1c1ccccc1F 217698483 HQCIWBQBEOVPLB-NXEZZACHSA-N 226.203 1.367 0 40 BDAB CCN1CCN(c2ncc(C=O)cc2C)CC1 72222575 VRXHFMQAHJTYML-UHFFFAOYSA-N 233.315 1.344 0 40 BDAB Cc1cc(-c2nc(-c3cccnc3)no2)n(C)n1 72241211 SCLALPONQQRJRU-UHFFFAOYSA-N 241.254 1.841 0 40 BDAB C[C@@H](O)[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 216345952 WIQBFZSZAPIRSH-IWSPIJDZSA-N 233.283 1.715 0 40 BDAB COC(=O)/C=C1/C(=O)N(C(C)=O)c2ccccc21 31870962 ASWBFUSHNDQBPA-JXMROGBWSA-N 245.234 1.136 0 40 BDAB COC(=O)c1ccc2c(c1)CC[C@@H](O)C2 34116402 PFQVLHSKTSGIGB-LLVKDONJSA-N 206.241 1.323 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1ccccc1Cl 11893257 FFCSHPJAYHJEPV-SECBINFHSA-N 239.702 1.681 0 40 BDAB Cc1ccccc1N(C)C(=O)[C@H]1CCCN1 77464335 YIWMAAGHDAJZMO-LLVKDONJSA-N 218.300 1.710 0 40 BDAB CCOC(=O)c1ccc(-n2cnnc2)c(C)c1 70461747 NIJNKRLEVUYWFB-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB CN1CCC[C@@]1(Cc1ccc(F)cc1)C(=O)O 72343568 MODQAALOLKTDLA-CYBMUJFWSA-N 237.274 1.917 0 40 BDAB O=C(O)c1cnc2cc(C3CCC3)nn2c1 84236766 ZJBVSUIEDAJBRO-UHFFFAOYSA-N 217.228 1.695 0 40 BDAB c1ccc(COC2CC3(CNC3)C2)cc1 95935923 DZYPAQIYPIBEFQ-UHFFFAOYSA-N 203.285 1.955 0 40 BDAB O=C(O)c1nccn1Cc1ccccc1F 98214069 SJQMCIQETZDTMW-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CC(=O)N(CC(F)(F)F)[C@H]1CCCOC1 95964774 UQQQYIRMZSSBRQ-QMMMGPOBSA-N 225.210 1.576 0 40 BDAB O=c1cnc2c(Cl)ncnc2n1C1CC1 96510693 YCXYRXPDWMDHGY-UHFFFAOYSA-N 222.635 1.175 0 40 BDAB CCOc1c(C)cccc1CNCC(=O)O 95094845 IRVOBTQQVHOIJM-UHFFFAOYSA-N 223.272 1.568 0 40 BDAB CNC(=O)[C@@H]1CCCN1Cc1ccc(C)s1 92097575 AEXUKIBVWKYXPW-NSHDSACASA-N 238.356 1.767 0 40 BDAB CS(=O)(=O)c1c(C2CCCC2)n[nH]c1N 96527358 SHLTUVOTVFKWAU-UHFFFAOYSA-N 229.305 1.053 0 40 BDAB CCn1nc(C)cc1NCc1cnn(C)c1C 256053736 SPTMBYJGNXMWLO-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1cc2c(c(=O)n1CCO)C=C[C@@H](C(C)C)O2 257206039 BBPADPSVMJECKH-LBPRGKRZSA-N 249.310 1.579 0 40 BDAB CCOCC(=O)N1CC[C@@H](c2[nH]ncc2C)C1 257271089 MWUOOVRHJYUWLO-SNVBAGLBSA-N 237.303 1.071 0 40 BDAB C[C@@]12CCN(C(=O)c3c[nH]cn3)[C@@H]1CC[C@@H](O)C2 257213052 CFZCHYKLDIQKLJ-XWIASGKRSA-N 249.314 1.175 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NC[C@@H](C1CC1)N(C)C 55718921 UXERNLWKJFOGRW-MIMYLULJSA-N 210.321 1.099 0 40 BDAB CCCC(=O)N1CCC[C@@H](C(=O)N(C)OC)C1 71968267 YDVHHSKIVOBTLP-SNVBAGLBSA-N 242.319 1.045 0 40 BDAB O=C(c1ccco1)N1C[C@@H]2CN(C3CC3)C[C@H]2C1 585383066 ZMTPMOQBWMLNRH-QWRGUYRKSA-N 246.310 1.446 0 40 BDAB COC(=O)c1cc2sc(N)nc2cc1O 211766252 CCAGRYPHEZYGHA-UHFFFAOYSA-N 224.241 1.371 0 40 BDAB CSc1nc(SC)c2nc[nH]c2n1 5542902 QLBHIPFBFNPVKW-UHFFFAOYSA-N 212.303 1.797 0 40 BDAB CCC(=O)Nc1ccc(CC(=O)O)cc1 11638238 HDRVTRAGTJURDJ-UHFFFAOYSA-N 207.229 1.662 0 40 BDAB O=C(O)CCCc1nnc2ccccn12 13690889 UHLKIVSJCCBXFD-UHFFFAOYSA-N 205.217 1.137 0 40 BDAB CCOc1ccc(N2C[C@@H](N)CC2=O)cc1 15015135 YWUXWKQZISWHCF-VIFPVBQESA-N 220.272 1.149 0 40 BDAB CN1CCN(Cc2ccc(CC(=O)O)cc2)CC1 19832653 ZAKHNVIDWMIMPU-UHFFFAOYSA-N 248.326 1.061 0 40 BDAB CC(C)C(=O)N1C[C@@H](C(=O)O)Oc2ccccc21 13434577 YIKLNQZQUFRZTC-NSHDSACASA-N 249.266 1.521 0 40 BDAB Cc1nnc(CNc2ncnc3c2ccn3C)o1 1889139255 UXVZZEVKVJWPBU-UHFFFAOYSA-N 244.258 1.272 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@@H]1CN 953075408 MBKZWKQHJYYLPU-BBBLOLIVSA-N 226.320 1.591 0 40 BDAB CC[C@H](N)C(=O)N(C)Cc1cccs1 36871721 AIJPTOUCRCMAGW-VIFPVBQESA-N 212.318 1.444 0 40 BDAB in-vitro c1ccc(-n2nnnc2NC[C@@H]2CCOC2)cc1 37988106 JYVNDNDFPOPQPQ-JTQLQIEISA-N 245.286 1.111 0 40 BDAB CC1CCC(NC(=O)Cn2cccn2)CC1 32492563 XJRJMYYAITWREW-UHFFFAOYSA-N 221.304 1.578 0 40 BDAB CCCN1CCN(C(=O)c2cccnc2)CC1 32667824 XEMFYFXQPJWLFL-UHFFFAOYSA-N 233.315 1.249 0 40 BDAB Cc1nnc(-c2ccccc2CO)n1C 404757786 CLFDVHNPAYHOBO-UHFFFAOYSA-N 203.245 1.283 0 40 BDAB CNC[C@H](O)c1cccc(Br)c1 32015859 ZSHMDPGVNLYOSQ-VIFPVBQESA-N 230.105 1.702 0 40 BDAB in-vitro Cc1cc(N2CC[C@@H](CF)C2)n2nccc2n1 2086934320 ZUGQBBYSUFKAJW-JTQLQIEISA-N 234.278 1.834 0 40 BDAB Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1 72266537 SEJFRTMXMNSUDX-UHFFFAOYSA-N 242.238 1.433 0 40 BDAB in-vitro COc1ccc2c(c1)cc1n2CCN2CCN=C12 1801726 PPXBJJIEBCGBDW-UHFFFAOYSA-N 241.294 1.726 0 40 BDAB biogenic CC(=O)NCc1ccc(O)c2ncccc12 238101574 WNAQJXBLUOGIOB-UHFFFAOYSA-N 216.240 1.577 0 40 BDAB CS[C@H](C)C(=O)NCc1ccccn1 40092907 LYPFMCHZAYIADY-MRVPVSSYSA-N 210.302 1.449 0 40 BDAB O=C(NCCc1ccccc1)NC[C@H]1CCCO1 30984733 SEAVNERYNKJSSY-CYBMUJFWSA-N 248.326 1.707 0 40 BDAB CCOC(=O)CSc1nncs1 20297768 CBSUYJAROBTUJF-UHFFFAOYSA-N 204.276 1.193 0 40 BDAB COc1ccc(CO)c(OC(F)F)c1 40888018 PAAVHLRFBDQWKS-UHFFFAOYSA-N 204.172 1.789 0 40 BDAB in-vitro CC(C)(C)OC(=O)n1ncc2cc[nH]c(=O)c21 1857794475 JSAAUDUDSKGKHI-UHFFFAOYSA-N 235.243 1.508 0 40 BDAB c1cc2c(cc1CC1CCNCC1)OCCO2 11630923 AWSBVPQKWFUZCA-UHFFFAOYSA-N 233.311 2.000 0 40 BDAB C[C@H](C(=O)O)[C@H]1Sc2ccccc2NC1=O 712162 ZHJBCDJUOASXOM-IMTBSYHQSA-N 237.280 1.820 0 40 BDAB Cc1ccc(-n2cc(CCO)c(C(=O)O)n2)cc1 32627165 XYLVDONHTPDNSH-UHFFFAOYSA-N 246.266 1.414 0 40 BDAB in-vitro COC(=O)c1cc(O)c2c(c1)OC(C)(C)C2 21304016 NEJMNNJFWLVHHF-UHFFFAOYSA-N 222.240 1.892 0 40 BDAB CN(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 3186782 ZVWSPVSUNHWYMN-LLVKDONJSA-N 231.361 1.438 0 40 BDAB CC(C)CNC(=O)[C@H]1COc2ccccc2O1 6306854 GBFHFJZXEAKUDL-GFCCVEGCSA-N 235.283 1.599 0 40 BDAB Cc1cc(C(=O)NCCCN(C)C)c(C)n1C 8052013 MWKYTANEQQIFOG-UHFFFAOYSA-N 237.347 1.323 0 40 BDAB Cc1ccccc1NC(=O)c1nc[nH]c1C(=O)O 568682 GGFOWNJUDUCRET-UHFFFAOYSA-N 245.238 1.669 0 40 BDAB CCOc1ccc(C(=O)N[C@@H](C)COC)cc1 33762956 QEGDVIKVERVVSG-JTQLQIEISA-N 237.299 1.850 0 40 BDAB NC(=O)c1c(O)ncn1C1CCCCC1 103590520 ZIDAGKQVJVURNM-UHFFFAOYSA-N 209.249 1.193 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C1)C2N 100615506 DGXZHHKGGSODLS-YUMQZZPRSA-N 212.293 1.201 0 40 BDAB C[C@H]1CNCCN1C(=O)CCC1CCCC1 54370231 ZHXJDXUGYXFBBT-NSHDSACASA-N 224.348 1.777 0 40 BDAB OCCNCc1cc(Br)ccc1F 34937271 NFRVFGLGQNTTLB-UHFFFAOYSA-N 248.095 1.670 0 40 BDAB in-vitro CONC(=O)c1cnn(-c2ccccc2F)c1C 25827112 XGEUHVZZPPLCID-UHFFFAOYSA-N 249.245 1.611 0 40 BDAB CCCCNc1ncnc2c1cnn2C 1680617 KUBQKMWSFYWNRE-UHFFFAOYSA-N 205.265 1.575 0 40 BDAB C[C@@H]1COCCN1Cc1nnsc1Cl 35248624 DWVHJCUCGIICOO-ZCFIWIBFSA-N 233.724 1.412 0 40 BDAB O=C(O)C(=O)c1c[nH]c2cc(F)ccc12 26461923 OPWYSQHMQOHDGA-UHFFFAOYSA-N 207.160 1.574 0 40 BDAB in-vitro CC(C)C(=O)Nc1ccc2[nH]c(=O)oc2c1 21156138 JYPHEFLIKPFOEB-UHFFFAOYSA-N 220.228 1.716 0 40 BDAB O=C(NCC1CC1)c1cc(Cl)ccn1 27466646 FLSNZJYVIANHBN-UHFFFAOYSA-N 210.664 1.875 0 40 BDAB NC(=O)NC(=O)CSc1ccc(Cl)cc1 3352663 JQXZBXORGYTUCW-UHFFFAOYSA-N 244.703 1.627 0 40 BDAB CNC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 36701165 DNKFMRVHSPBUBD-NSHDSACASA-N 248.282 1.164 0 40 BDAB O=C1O[C@H](C(=O)N2CCCC2)Cc2ccccc21 69352807 KPJYROREGLFPEA-LBPRGKRZSA-N 245.278 1.391 0 40 BDAB C[C@H](CNc1nc(C2CC2)no1)Cn1cccn1 91452976 WKAOTWCCOMLLGF-SECBINFHSA-N 247.302 1.892 0 40 BDAB COc1cc(N)c(S)cc1NC(C)=O 62721340 JEMHLNFDDQAVJG-UHFFFAOYSA-N 212.274 1.525 0 40 BDAB CN1CCC[C@@H]1CNC(=O)c1ccccc1 49096460 OOVRZGSIRSQCKB-GFCCVEGCSA-N 218.300 1.511 0 40 BDAB c1ncn(C[C@H]2CCCN2Cc2cscn2)n1 69512527 RKVZAYJELUEMII-LLVKDONJSA-N 249.343 1.399 0 40 BDAB O=C(O)c1cccc(S(=O)(=O)C(F)F)c1 69977792 OCIOKKBXUYPEOV-UHFFFAOYSA-N 236.195 1.381 0 40 BDAB Cc1cccc(NC(=S)NN(C)C)c1 4551026 UBXFLNLCCOSLJQ-UHFFFAOYSA-N 209.318 1.758 0 40 BDAB CC(C)[C@@H](C)N[C@@H](C(N)=O)c1ccc(F)cc1 14221051 WOVSGMPFFGTZLR-BXKDBHETSA-N 238.306 1.986 0 40 BDAB Cc1[nH]nc(O)c1[C@@H]1OC(=O)c2ccccc21 6661989 URKIKSLWLUCSJF-SNVBAGLBSA-N 230.223 1.684 0 40 BDAB CCOC(=O)C(=Cc1ccncc1)C(=O)OCC 4710795 CMRLNKVVIHIYMH-UHFFFAOYSA-N 249.266 1.591 0 40 BDAB NC(=S)NC(=O)[C@@H]1C[C@@H]1c1ccccc1 5775254 PNHKIERLHQGOBO-RKDXNWHRSA-N 220.297 1.150 0 40 BDAB CC[C@@H](N)c1ccccc1OCC(=O)NC 19277939 KEJOEEOJHLKCDO-SNVBAGLBSA-N 222.288 1.221 0 40 BDAB in-vitro Cc1cc(N2CCCC2)nc2[nH]nc(N)c12 71280385 BKLBBVOETYPAGJ-UHFFFAOYSA-N 217.276 1.449 0 40 BDAB N[C@@H](Cc1cc(C(F)(F)F)cs1)C(=O)O 83338595 PLFXERNZIQRFDT-LURJTMIESA-N 239.218 1.721 0 40 BDAB Nc1cccc([C@@H](O)CN2CCCCC2)c1 19731498 JLWZJHWOSRAISP-ZDUSSCGKSA-N 220.316 1.788 0 40 BDAB in-vitro C[C@H](SC[C@@H](O)CO)c1ccc(F)cc1 95407579 PAOIBELQDXFZSA-KWQFWETISA-N 230.304 1.973 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CO)CCC[C@@H]1CO 67175962 CHSGQXHSSGXPHK-AOOOYVTPSA-N 245.319 1.129 0 40 BDAB CCOC(=O)c1nn(CCF)cc1Cl 408715581 BVQCRLQRVJZILM-UHFFFAOYSA-N 220.631 1.683 0 40 BDAB CCC1(O)CCN(C(=O)Nc2cccnc2)CC1 95962264 LWBYDOICDQENMO-UHFFFAOYSA-N 249.314 1.850 0 40 BDAB COC(=O)[C@H]1CCCCN1C(=O)C1CCC1 75105516 MEGNFJXWEUJFKU-SNVBAGLBSA-N 225.288 1.341 0 40 BDAB c1ccc(N2CCC(N3CCNCC3)CC2)cc1 22029036 LJGYWQOIKLPHKQ-UHFFFAOYSA-N 245.370 1.561 0 40 BDAB COCCCOCC[C@H]1CCCCN1 37747447 IRWWBLRTGPMPTJ-LLVKDONJSA-N 201.310 1.572 0 40 BDAB in-vitro COc1ccc(Cn2cncc2CN)cc1F 409424406 ZSFCYAOEJAJVNA-UHFFFAOYSA-N 235.262 1.538 0 40 BDAB COC(=O)C[C@]12CC[C@](C)(OC1=O)C2(C)C 217633914 VRMHDTGUAQQPIL-NWDGAFQWSA-N 226.272 1.671 0 40 BDAB C=Cc1cnc(N2CCN(C)CC2)cc1C 72223613 XNLKZDFEPVDHMX-UHFFFAOYSA-N 217.316 1.785 0 40 BDAB Cc1csc(C(=O)NCc2nc(C)no2)c1 38680854 JCWVIDGQJBPQRT-UHFFFAOYSA-N 237.284 1.678 0 40 BDAB Cc1cnc(C(=O)N(C)[C@H](C)C2CC2)cn1 32907046 SITKTTCURDSLDL-SECBINFHSA-N 219.288 1.656 0 40 BDAB CCN1CC(=O)N[C@H]1c1ccc(C)s1 189893248 REIDGNNIZISPPK-SNVBAGLBSA-N 210.302 1.507 0 40 BDAB CNCCN(C)C(=O)c1ccc2c(c1)CCC2 70303597 GIQFYCISQVYALE-UHFFFAOYSA-N 232.327 1.467 0 40 BDAB O=C(O)c1cncn1Cc1cccnc1 75518615 AACGASCKQCREKG-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB CN[C@@H](C(=O)O)c1cccc(Br)c1 37181057 SPURSHJYRDZMEK-MRVPVSSYSA-N 244.088 1.794 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H]1CC2=O 217897415 RPUFVAFRGVIQJT-NQMVMOMDSA-N 225.288 1.879 0 40 BDAB CCCCNC[C@H](O)COCc1ccco1 37850538 NIFVWGHPKASJEV-NSHDSACASA-N 227.304 1.547 0 40 BDAB c1cc(CN2CC[C@H](c3cc[nH]n3)C2)ccn1 72187723 AYDGUHQZRVTPBJ-LBPRGKRZSA-N 228.299 1.794 0 40 BDAB O=C(O)c1ccnc(NCC2CCOCC2)c1 42784063 LBEICPACIGCTPA-UHFFFAOYSA-N 236.271 1.618 0 40 BDAB CCN1CCN(C(C)=O)c2ccccc21 78615534 DMOFQIKOGVHMFO-UHFFFAOYSA-N 204.273 1.879 0 40 BDAB CCNC(=S)Nc1nc(C)cc(OC)n1 225883359 QPSHNTTUZHUVNL-UHFFFAOYSA-N 226.305 1.100 0 40 BDAB CCOC(=O)C(=O)c1cc(F)cc(OC)c1 43504476 SJPOAJYYGIAXMC-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB CNC(=O)c1ccc(NC2CC2)c(N)c1 133107776 RMOWVJIQJMGKFR-UHFFFAOYSA-N 205.261 1.203 0 40 BDAB N[C@@H](C(=O)O)c1ccc(-c2cccnc2)cc1 220847274 CERUIVWZZSHXQM-GFCCVEGCSA-N 228.251 1.833 0 40 BDAB CC1(C)CCCN1C(=O)NCCCF 193915665 MYVAUKBKNNVQNV-UHFFFAOYSA-N 202.273 1.930 0 40 BDAB C[Si](C)(COC(N)=O)c1ccccc1 195751779 IDDRJFXKASRKRX-UHFFFAOYSA-N 209.321 1.237 0 40 BDAB NC[C@@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225761690 VPKPDQBQCZBISA-KDXUFGMBSA-N 223.238 1.939 0 40 BDAB COCC(=O)NCc1ccc(-n2ccnc2)cc1 49355752 ZFMHGHGZJDFYKB-UHFFFAOYSA-N 245.282 1.135 0 40 BDAB O[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225605773 DXCVRTDPBGBLSQ-YWIQKCBGSA-N 210.195 1.725 0 40 BDAB O=S(=O)(C[C@@H]1CCCO1)Nc1ccsc1 98014296 CAZSGOIBZJBJRQ-VIFPVBQESA-N 247.341 1.669 0 40 BDAB C[C@H]1CC[C@H]1NC(=O)N1CCC(F)(F)C1 334683504 OIPKPDSROWCTSD-JGVFFNPUSA-N 218.247 1.836 0 40 BDAB COC1CCN(c2nc(C)cc(C)n2)CC1 97131467 VIUYRCSOJGFUTA-UHFFFAOYSA-N 221.304 1.709 0 40 BDAB Cc1ccc(COC[C@@H](O)CN)cc1C 95096262 UNVOSZSAXUJNSD-LBPRGKRZSA-N 209.289 1.140 0 40 BDAB Cc1ccc(C(=O)OCCCC(N)=O)s1 96447622 BDWPMOYTJOVNBS-UHFFFAOYSA-N 227.285 1.479 0 40 BDAB Cc1nn(CCF)cc1NCc1ccnn1C 256053124 QCVQQIIDDCYLTG-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB COC(=O)c1cnn(C(C)C)c1C(=O)OC 260831171 QHZGPFMKFVWBML-UHFFFAOYSA-N 226.232 1.037 0 40 BDAB CNC(=O)N(Cc1ccncc1)C1CC1 73041138 RDNRXTLJGSXZJB-UHFFFAOYSA-N 205.261 1.385 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](O)[C@@H]1C2 100413727 PABFVGKPNHVSCG-CIUDSAMLSA-N 213.277 1.377 0 40 BDAB CC[C@H](c1ccccc1)N1CCN(CCO)CC1 57860327 YOBSPSOAGALYTD-OAHLLOKOSA-N 248.370 1.748 0 40 BDAB CN(C)C(=O)c1ccc2c(c1)CCCN2 36895773 WKHXWPZSIXHQAS-UHFFFAOYSA-N 204.273 1.747 0 40 BDAB in-vitro Cc1cc([C@H]2CCCN([C@@H]3CCOC3=O)C2)[nH]n1 84110872 NPIQCTLZYYEQRN-CMPLNLGQSA-N 249.314 1.213 0 40 BDAB COCCN1CCC[C@H]1c1cccnc1 38283732 PRLKJTBXZAKPSG-LBPRGKRZSA-N 206.289 1.865 0 40 BDAB O=C1NC(=O)/C(=C/c2cccc(Cl)c2)N1 3093412 GUYDWDPNOQVEJB-YVMONPNESA-N 222.631 1.520 0 40 BDAB Cc1cnn(CC2CN(CC(F)(F)F)C2)c1 1849421158 ZDFVTBNZHXTHSU-UHFFFAOYSA-N 233.237 1.686 0 40 BDAB O=C(OC[C@@H]1CC[C@H]1CO)c1ccccc1 34264264 KOCHUXMFNDQVCQ-RYUDHWBXSA-N 220.268 1.862 0 40 BDAB Cc1ccc2c(c1)[C@]1(C)O[C@@H](C=C[C@@H]1O)O2 5553536 DYPPSDWPSLYOFZ-AVGNSLFASA-N 218.252 1.876 0 40 BDAB C[C@H]([C@H](O)c1ccccc1)N(C)CCO 16030049 DZUDAROQGILUTD-PWSUYJOCSA-N 209.289 1.033 0 40 BDAB COc1ccccc1[C@@H](C(=O)O)N1CCCC1 16719049 DNBQLWLQSGOMHE-LBPRGKRZSA-N 235.283 1.917 0 40 BDAB CC1(C)OC(=O)[C@@H]2C(=O)O[C@@]3(C)CC[C@@H]1[C@H]2C3 169703811 BOGWRXDLEWNHCD-LHGDZMGGSA-N 238.283 1.670 0 40 BDAB CC(=O)N1CC[C@H](Cc2nccnc2Cl)C1 205700527 MADKMUXJZVTZSP-SECBINFHSA-N 239.706 1.541 0 40 BDAB O=C(O)c1ccc(C(=O)NC2CCOCC2)cc1 36320206 QYTALLHAGLIHHW-UHFFFAOYSA-N 249.266 1.294 0 40 BDAB O=C(NCc1nnc2ccccn12)c1ccoc1 21927217 ANJJHSFUAMXJGS-UHFFFAOYSA-N 242.238 1.252 0 40 BDAB CN1CCCN(c2ccc(Cl)cn2)CC1 90345069 VWKHBFGZPACYIP-UHFFFAOYSA-N 225.723 1.877 0 40 BDAB COC(=O)C12C[C@@H]3C[C@@H](CC(N)(C3)C1)C2 3684529 YCDFPJJVFUVJJF-LRSDLPTKSA-N 209.289 1.457 0 40 BDAB CCOC(=O)c1cc(-c2nnco2)c(C)nc1C 54445 NOVPMLINAMKHOY-UHFFFAOYSA-N 247.254 1.925 0 40 BDAB N[C@H](Cc1ccccc1)[C@@H](O)C(F)(F)F 20285475 OCZXOWATVOYDFC-RKDXNWHRSA-N 219.206 1.480 0 40 BDAB in-vitro O=C1C[C@H](Sc2ccccc2)[C@@H]2CO[C@H]1O2 51150 DHCDASQHIRYVRW-SRVKXCTJSA-N 236.292 1.862 0 40 BDAB C[C@]12CC=CC[C@@H]1C(=O)N(c1nccs1)C2=O 616669 OEUOZRFPYCRANJ-PELKAZGASA-N 248.307 1.989 0 40 BDAB CC(=O)Nc1ccc(C)c2nsnc12 3163343 QOUZAQJWXGCPML-UHFFFAOYSA-N 207.258 1.958 0 40 BDAB COc1cc(C)c(C(=O)C(=O)O)cc1C 41217071 AZQHDIUFSIJDNS-UHFFFAOYSA-N 208.213 1.579 0 40 BDAB COC(=O)/C=C/c1ccsc1NC(C)=O 480755 IEBRXXHDGKZKBO-ONEGZZNKSA-N 225.269 1.893 0 40 BDAB Cn1ncc2cc(CC(=O)O)c(F)cc21 107381228 CLORSPMNKKOWPA-UHFFFAOYSA-N 208.192 1.340 0 40 BDAB O=C(O)Cn1c(=S)[nH]c2ccccc2c1=O 2969812 NHSQTARVCMCFRW-UHFFFAOYSA-N 236.252 1.144 0 40 BDAB O=C([C@H]1Cc2ccccc2S1)N1CC[C@H](O)C1 61705895 CXUWCOYXYPNBDQ-CMPLNLGQSA-N 249.335 1.297 0 40 BDAB Cc1ccccc1S(=O)(=O)CCC(=O)O 37665531 DKVQLZLZHFHCQA-UHFFFAOYSA-N 228.269 1.243 0 40 BDAB NC[C@H]1CCC[C@H]1NC(=O)c1ccccc1 61883014 NIJQILQTVXBQMS-VXGBXAGGSA-N 218.300 1.544 0 40 BDAB CCSC(=O)Nc1cc(O)cc(=O)o1 104423792 NUQNCCKTKZHJTC-UHFFFAOYSA-N 215.230 1.630 0 40 BDAB C=CS(=O)(=O)NCc1ccc(C)cc1 26894729 XJTHQWFIJZWARU-UHFFFAOYSA-N 211.286 1.558 0 40 BDAB CCC[C@@H](NC[C@H]1CCCO1)C(=O)O 22122726 RIBWVDGLRPORIM-RKDXNWHRSA-N 201.266 1.008 0 40 BDAB C[C@@H](Cc1ccccc1)N1C=C(N)ON1 100011821 KOQZQADGHIEABV-VIFPVBQESA-N 205.261 1.127 0 40 BDAB CC(=O)c1cccc(N[C@H](C)C(N)=O)c1 44871598 CPNQBAUMTZDZGZ-SSDOTTSWSA-N 206.245 1.175 0 40 BDAB Cn1c(NC(=O)[C@@H]2CCCO2)nc2ccccc21 27924188 MNPADIJMBXZDSE-NSHDSACASA-N 245.282 1.691 0 40 BDAB COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C)cc1 3411391 ZQJIMASQXOTSAU-JOYOIKCWSA-N 247.294 1.745 0 40 BDAB Cc1cc(C)cc(C(=O)NCC(=O)NC(C)C)c1 13018764 ULFDGIZVIASDMD-UHFFFAOYSA-N 248.326 1.558 0 40 BDAB CCOc1ccc2c(c1)c(=O)c(C(=O)O)cn2C 22237065 OUOIPGQMTZNBEX-UHFFFAOYSA-N 247.250 1.635 0 40 BDAB O=C(Cc1cn2ccccc2n1)NCC1CC1 65604646 BUCRDILYCCANCU-UHFFFAOYSA-N 229.283 1.403 0 40 BDAB N[C@H](Cc1ccccc1)CN1CCSCC1 20257465 LOAVXSJBCMTOHM-CYBMUJFWSA-N 236.384 1.605 0 40 BDAB O=C(CCl)NNc1ncnc2ccccc12 6939616 YEMRTAXQFQJGRZ-UHFFFAOYSA-N 236.662 1.312 0 40 BDAB CC(C)c1ncc2c(S)ncnc2n1 68575332 HSXZXCCECFVLCW-UHFFFAOYSA-N 206.274 1.832 0 40 BDAB Cc1ccc(OCCN2CCNCC2)cc1 19620910 NMTCQEIEKVUWQE-UHFFFAOYSA-N 220.316 1.279 0 40 BDAB in-vitro Cc1ocnc1C(=O)OC[C@@H]1CC[C@@H](C)O1 97022498 VDRHQYJXMSJLDK-APPZFPTMSA-N 225.244 1.707 0 40 BDAB C[C@H]1CC[C@H](CO)CN1Cc1cccn1C 93739040 FOXILAUISDUQKS-RYUDHWBXSA-N 222.332 1.618 0 40 BDAB CCOCCOn1nnc2ccc(Cl)cc21 97082446 BHTYTQZSFCJRLE-UHFFFAOYSA-N 241.678 1.550 0 40 BDAB CS(=O)(=O)CC[C@H](C(=O)O)c1ccccc1 83827091 RHLXNSFBBLTCTN-JTQLQIEISA-N 242.296 1.290 0 40 BDAB in-vitro Cn1cc(CN[C@@H]2c3ccccc3C[C@@H]2O)cn1 72061344 GACFCWQVCMSVKQ-UONOGXRCSA-N 243.310 1.168 0 40 BDAB CC(C)c1noc(N2CC[C@@]3(CCOC3)C2)n1 84631143 YRUIQOMDWWEVFL-GFCCVEGCSA-N 237.303 1.810 0 40 BDAB CC[C@H](c1ccccc1)S(=O)(=O)CCO 84734705 LXWVVDKLUANMJL-LLVKDONJSA-N 228.313 1.545 0 40 BDAB Cn1cc(C(=O)N2CCc3ccccc3C2)nn1 41501979 ZGPAUOBRUIZHHX-UHFFFAOYSA-N 242.282 1.014 0 40 BDAB CCOC(=O)c1cc2n(c1)CCCNC2 95725628 LSFWTZYBADLVSP-UHFFFAOYSA-N 208.261 1.158 0 40 BDAB O=C(O)COc1c(F)cc(F)cc1C(=O)O 95836229 JWVWAMXUCGBUPD-UHFFFAOYSA-N 232.138 1.126 0 40 BDAB CC(C)c1nc(C(=O)NC(C)(C)CO)cs1 95994407 RVYPYVMBZVJIQO-UHFFFAOYSA-N 242.344 1.767 0 40 BDAB C[C@@H](C(=O)NC(C)(C)C)N(C)CCCN(C)C 95995931 HUDNQOFXAQMDLH-NSHDSACASA-N 243.395 1.173 0 40 BDAB Cc1cc(C)n(CC(=O)NCCc2ccc[nH]2)n1 89352839 JGDAFBUPFONAGR-UHFFFAOYSA-N 246.314 1.187 0 40 BDAB CC[C@H](C)NC(=O)CC1CCN(C)CC1 74920891 FXBBJHFNEUBACG-JTQLQIEISA-N 212.337 1.633 0 40 BDAB CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 34624853 XZKAKRTUAZYHIS-LBPRGKRZSA-N 247.294 1.741 0 40 BDAB Cc1c(C(=O)Nc2cnn(C(C)C)c2)cnn1C 66388497 NBKFSEWPWOCEKT-UHFFFAOYSA-N 247.302 1.758 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)CNC2CC2)C1 37390165 VRDNUIRHGMZADW-UWVGGRQHSA-N 210.321 1.243 0 40 BDAB COC(=O)[C@H]1CCC(=O)N(C2CCCC2)C1 218289009 DKKGWYBLCQWNEF-VIFPVBQESA-N 225.288 1.341 0 40 BDAB O=C(NCC[C@@H](O)c1ccco1)C1CCC1 77110544 ASOPSSGYBKFMOK-SNVBAGLBSA-N 223.272 1.619 0 40 BDAB CC[C@@H](N)c1ccc(N2CCOCC2)nc1 72225496 SOPVZPCCCHAUFG-LLVKDONJSA-N 221.304 1.328 0 40 BDAB CCCNS(=O)(=O)c1ccccc1C 34572846 IALXHPHVSYQWCY-UHFFFAOYSA-N 213.302 1.683 0 40 BDAB Cn1cnnc1CN1CCC(C(F)(F)F)CC1 173774684 ANUVPEYCUISGNG-UHFFFAOYSA-N 248.252 1.589 0 40 BDAB Cc1nc([C@@H]2CCCN(c3ncccn3)C2)no1 72357239 GBQKVVSMRXWZGX-SNVBAGLBSA-N 245.286 1.552 0 40 BDAB c1cc(N2CCNCC2)ncc1C1=NCCC1 72216263 SCWIVXYAONSZAL-UHFFFAOYSA-N 230.315 1.074 0 40 BDAB CC(C)c1ncc(CN2CCC[C@H](CO)C2)cn1 72397874 FNGFLGZHJBZYIT-LBPRGKRZSA-N 249.358 1.804 0 40 BDAB O=C(NCc1cccnc1)c1n[nH]cc1Cl 35670727 YOTLTORFJUYTBE-UHFFFAOYSA-N 236.662 1.388 0 40 BDAB c1cnc(-c2noc([C@@H]3CCCCN3)n2)cn1 37370107 TZVUBATUIKZLNO-QMMMGPOBSA-N 231.259 1.341 0 40 BDAB Cc1nc2c(NCc3ccccn3)ncnc2[nH]1 72240946 OFOHFXVNYRBULO-UHFFFAOYSA-N 240.270 1.668 0 40 BDAB COCCN(CCC(N)=O)Cc1ccccc1 60474197 UKHHQYJKEGGWPE-UHFFFAOYSA-N 236.315 1.010 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@@H]2N)c1OC 216411568 ZKYQIWYYJQYSPJ-QWRGUYRKSA-N 236.315 1.060 0 40 BDAB Cc1cccc([C@H]2CCCN2CC(N)=O)n1 72361162 ISYUKESCVYWCRO-LLVKDONJSA-N 219.288 1.012 0 40 BDAB CCCCN(C)C[C@]1(O)CCCN(C)C1 41123497 ZNPJNWVKTHZEFT-GFCCVEGCSA-N 214.353 1.175 0 40 BDAB O=c1[nH]c(O)nc2nc(-c3ccccc3)oc12 41154718 NBZIWSFWHFYOSB-UHFFFAOYSA-N 229.195 1.284 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccc(OC)c(C)c1 84497500 LUPRFQXPFMPSFR-GFCCVEGCSA-N 223.272 1.523 0 40 BDAB CCc1ncc(C(=O)O)c(NC(C)C)n1 49469442 SQDWREWDLSWAAO-UHFFFAOYSA-N 209.249 1.558 0 40 BDAB Nc1nnc(OCc2ccccc2Cl)[nH]1 225970317 NSNVQXJGJNUTLR-UHFFFAOYSA-N 224.651 1.619 0 40 BDAB CCCCN1CCN(C[C@@H](N)[C@H](C)CC)CC1 96523970 PKZJXTQSBPXKCW-ZIAGYGMSSA-N 241.423 1.778 0 40 BDAB CCOC(=O)c1n[nH]c2c1CCCC2=O 96028287 XFLFPYFSAQLHCN-UHFFFAOYSA-N 208.217 1.105 0 40 BDAB O=C1CNC(=O)N1[C@@H]1CSc2ccccc21 336148127 GFSXFWHWPUHLBQ-MRVPVSSYSA-N 234.280 1.385 0 40 BDAB Cc1cc(CNC(=O)N2CC(F)C2)ccn1 335574790 ROCLQNRMRDOXQS-UHFFFAOYSA-N 223.251 1.253 0 40 BDAB CN1CCN(S(C)(=O)=O)c2cc(F)ccc21 98013694 PDHXIAQSVQPISQ-UHFFFAOYSA-N 244.291 1.042 0 40 BDAB O=S(=O)(CC1CCNCC1)C1CCCCC1 95908547 HMPDYYQZBDSNEN-UHFFFAOYSA-N 245.388 1.734 0 40 BDAB COC(=O)c1occc1Br 90130465 GBDHWJDDTHNXNL-UHFFFAOYSA-N 205.007 1.829 0 40 BDAB in-vitro CCCCNC(=O)N[C@H](CO)CC(C)C 40794250 CUBXZMJTRCGPDX-JTQLQIEISA-N 216.325 1.493 0 40 BDAB CCOC[C@@H]1CCCN([C@@H](CC)C(=O)O)C1 248986233 VJMWFBQOSBYUTM-MNOVXSKESA-N 229.320 1.598 0 40 BDAB CC(C)N(CCO)[C@H]1CCCC[C@H]1N(C)C 248022619 FUGWAFHEEDYZQR-OLZOCXBDSA-N 228.380 1.562 0 40 BDAB CCOC(=O)[C@@H](CC1CC(C)C1)C(N)=O 252483866 FKJHSIJMXMBNNY-HACHORDNSA-N 213.277 1.087 0 40 BDAB CCOC(=O)[C@H](F)[C@H]1CCCC(=O)C1 90225666 VAFKMVZYEZQHLF-IONNQARKSA-N 202.225 1.647 0 40 BDAB in-vitro FCCn1cc(CNCc2ccco2)cn1 256053504 RSAWSZWHZOUBQB-UHFFFAOYSA-N 223.251 1.735 0 40 BDAB CCCC(=O)Nc1cnc(OC)nc1OC 96121351 SWIWXXWJAUBFJN-UHFFFAOYSA-N 225.248 1.232 0 40 BDAB CCC(CC)C(=O)NC[C@@](C)(O)CSC 77104932 HXZXSTFFHMFRLR-LLVKDONJSA-N 233.377 1.653 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]21 95635340 ILMIVCFTQLIRIG-CBAPKCEASA-N 211.261 1.585 0 40 BDAB in-vitro c1ccc2[nH]c(SN3CCOCC3)nc2c1 244335 GJTNIQIZAQUOJI-UHFFFAOYSA-N 235.312 1.902 0 40 BDAB Cn1cc([C@H](CN)C2CC2)c(C(F)(F)F)n1 83332269 HVLWFBBKQVYLQY-SSDOTTSWSA-N 233.237 1.891 0 40 BDAB C[C@H](S[C@H](C)[C@@H](C)O)C(=O)N1CCCC1 79070018 DRXCGADDENVYRK-BBBLOLIVSA-N 231.361 1.500 0 40 BDAB CC(C)NC(=O)N1CC[C@@]2(CCCO2)C1 96051039 BTYYTDROHOREME-NSHDSACASA-N 212.293 1.359 0 40 BDAB COc1ncccc1[C@@H](O)C(F)(F)F 306921244 PQHGWKJZTGUYDP-ZCFIWIBFSA-N 207.151 1.686 0 40 BDAB CC[C@@H](C)C(=O)N=c1[nH]c2ccccc2[nH]1 22461322 MDYOSPUZIZZDCN-MRVPVSSYSA-N 217.272 1.969 0 40 BDAB COC(=O)c1c[nH]c(=O)c2sccc12 238334830 BGGBJSSSIKSRKI-UHFFFAOYSA-N 209.226 1.376 0 40 BDAB Nc1cccc(C(=O)O)c1C(F)(F)F 146223829 AIXSDEOOZRMJBB-UHFFFAOYSA-N 205.135 1.986 0 40 BDAB CCC[C@@H]1CCCCC12C(=O)NC(=O)NC2=O 5014695 BCQVVBFPFXLDSM-MRVPVSSYSA-N 238.287 1.329 0 40 BDAB CCOC(=O)C1=NNC[C@@H]1c1ccccc1 5574534 DLJGDEHBDGYOTJ-SNVBAGLBSA-N 218.256 1.293 0 40 BDAB COc1ccc2c(c1)C[C@@H](CCC(=O)O)C(=O)N2 11984782 OELKRQZWPQALKR-MRVPVSSYSA-N 249.266 1.671 0 40 BDAB O=C(O)[C@H](C[C@H]1CCCN1)C(F)(F)F 12955149 MQCUMEAGVJMGBO-RITPCOANSA-N 211.183 1.392 0 40 BDAB CNCC(=O)Nc1ccc(C(C)C)cc1 19425544 YVGALEQCLUKOLY-UHFFFAOYSA-N 206.289 1.968 0 40 BDAB Cc1nnsc1C(=O)N[C@H](C)c1cccnc1 19563580 IYEIJJGGSBLUHI-SSDOTTSWSA-N 248.311 1.733 0 40 BDAB Cc1ccc(NC(=O)CN2CCNCC2)c(C)c1 19797584 DDQUQNRXRVUASN-UHFFFAOYSA-N 247.342 1.147 0 40 BDAB Cc1cc(NCc2cn(C)nc2C)n(C)n1 161798902 DPOJLTSDRIDQKE-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB COC(=O)CCCCP(=O)(OC)OC 2507498 MLNVYQMAHFQICS-UHFFFAOYSA-N 224.193 1.816 0 40 BDAB CCn1nc(C)c2c(C(=O)O)cc(C)nc21 2732934 GUOZZOGMGQZTPA-UHFFFAOYSA-N 219.244 1.766 0 40 BDAB in-vitro CC(C)=CCc1cc(C[C@H](N)C(=O)O)ccc1O 36378674 UFFPHPAGEHMRFF-LBPRGKRZSA-N 249.310 1.855 0 40 BDAB biogenic,in-vitro COCCOCC(=O)Nc1cc(F)cc(F)c1 40024705 NQZVUSXBWLQJIB-UHFFFAOYSA-N 245.225 1.566 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)Nc1cccc(C)c1 20303058 WMPXGKKLTYQXJQ-SECBINFHSA-N 235.287 1.251 0 40 BDAB CC(C)CNC(=O)Nc1ccccc1CC(N)=O 40527107 LVTNAIFCLRDWTQ-UHFFFAOYSA-N 249.314 1.492 0 40 BDAB COc1ccc2cc3c(N)n[nH]c3nc2c1 12789 QLIPUPSGLWIGAQ-UHFFFAOYSA-N 214.228 1.702 0 40 BDAB CC(C)(C)c1ccc([C@H]2C(=O)NC(=O)C2=O)cc1 1752049 TXXBFWJWCVQIHU-SNVBAGLBSA-N 245.278 1.293 0 40 BDAB CN(C)C(=O)Oc1ncccc1[C@H]1CCCN1C 2046769 CXBVRHNOFNLISC-LLVKDONJSA-N 249.314 1.909 0 40 BDAB O=C(NCc1cccs1)C1=COCCO1 21346214 PFDPZDYOZATTJK-UHFFFAOYSA-N 225.269 1.253 0 40 BDAB Nc1nonc1OCCNc1ccccc1 3160621 XLUAZMBMQXQABH-UHFFFAOYSA-N 220.232 1.143 0 40 BDAB COC(=O)[C@@]12CC[C@](C)([C@@H](O)C1)C2(C)C 100274511 AHPQOPKHAHUIPN-XXILOJSOSA-N 212.289 1.737 0 40 BDAB O=C(O)CCc1cnc(C2CC2)nc1O 107149332 FLYGSCVXVQYFSP-UHFFFAOYSA-N 208.217 1.077 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1nccs1 8313589 QNBPBBYXRWUYLS-UHFFFAOYSA-N 237.284 1.929 0 40 BDAB C[C@H]1CN(CC(=O)NC(C)(C)C)C[C@H](C)O1 41363453 OASQQMLJLVKHPN-UWVGGRQHSA-N 228.336 1.010 0 40 BDAB CNC(=O)[C@H]1CCCCN1C(=O)c1ccco1 33209871 DTNZWYGEMXEUSO-SECBINFHSA-N 236.271 1.020 0 40 BDAB O=c1[nH]c2cc(Cl)cc(Cl)c2[nH]c1=O 12428297 DBSHFABBWSZJLZ-UHFFFAOYSA-N 231.038 1.523 0 40 BDAB in-vivo O=C(COC(=O)c1ccco1)NC1CCCC1 1381228 SPQJEAQWLSRWDJ-UHFFFAOYSA-N 237.255 1.495 0 40 BDAB CC(C)CC(=O)N(C)Cc1cnn(C)c1 55429893 LAMCJQQYOBTCEB-UHFFFAOYSA-N 209.293 1.425 0 40 BDAB O=C(NC[C@@H]1COc2ccccc2O1)C1CC1 22466453 HWUJWAZBFZZREB-SNVBAGLBSA-N 233.267 1.353 0 40 BDAB O=C(O)c1cncn1Cc1ccccc1 26895899 KFCCJOSPLDQLRS-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB Cc1ccc(F)c(NC(=O)[C@H](C)n2cncn2)c1 44576259 DQUUDUXFZGKZEK-VIFPVBQESA-N 248.261 1.925 0 40 BDAB C[C@H](Sc1nccn1-c1ccccc1)C(N)=O 27486918 AJJIXSALDURITO-VIFPVBQESA-N 247.323 1.838 0 40 BDAB CCC(=O)N1CCN(C)[C@@H](c2ccccc2)C1 62108902 PIJOXSFCKJZYSO-CYBMUJFWSA-N 232.327 1.912 0 40 BDAB COc1ncccc1CNC(=S)NC1CC1 45693084 QGRXURXAWLJBRP-UHFFFAOYSA-N 237.328 1.217 0 40 BDAB Cc1cnn(C[C@H](C)NCCOC(C)C)c1 69569656 CFPSWQDTCICVDU-LBPRGKRZSA-N 225.336 1.595 0 40 BDAB c1ccc(CCN2CCc3cncnc3C2)nc1 69571117 MZFPNTCONSPIRH-UHFFFAOYSA-N 240.310 1.472 0 40 BDAB Cc1nn(C)cc1-c1nnc(S)n1C1CC1 8548542 FTSQKTVAJKQHCL-UHFFFAOYSA-N 235.316 1.611 0 40 BDAB CC(/C=C1\NC(=O)NC1=O)=C\c1ccccc1 4537297 HALGCYDWRZUPLI-BGZVTZOUSA-N 228.251 1.813 0 40 BDAB O=C(CN1CCCC1)Nc1cc(F)ccc1F 5936087 WHCIMVKQIJJSOD-UHFFFAOYSA-N 240.253 1.999 0 40 BDAB COC[C@@H](O)CNC1CC(c2ccccc2C)C1 71270767 RITKHOSYMVGKQW-RUXDESIVSA-N 249.354 1.838 0 40 BDAB CC[C@H](C)C(=O)N[C@@H](C(=O)O)[C@H](C)CC 19259522 QJLZYNXRYSLEOV-HRDYMLBCSA-N 215.293 1.648 0 40 BDAB CCC[C@H](NC(=O)C1CC=CC1)C(=O)OC 91144271 LJXCIUWCADZJQN-JTQLQIEISA-N 225.288 1.411 0 40 BDAB O=C(O)CN(C(=O)[C@H]1C[C@H]1C1CC1)C1CC1 97035516 HPOGEWYZMLYXLG-UWVGGRQHSA-N 223.272 1.108 0 40 BDAB COCc1noc(Cn2ccnc2C(C)C)n1 97053401 MSEXHDCJYTZZDC-UHFFFAOYSA-N 236.275 1.584 0 40 BDAB Cc1nc([C@](C)(N)CC(=O)O)cs1 96300623 VFKAXIZSOTWJST-MRVPVSSYSA-N 200.263 1.100 0 40 BDAB Cn1cc([C@H]2CN(c3ccccn3)CCO2)cn1 84318108 WXWWDTWTQHJVGF-GFCCVEGCSA-N 244.298 1.393 0 40 BDAB CC(C)(C)c1n[nH]cc1CN[C@@H]1C=C[C@H](CO)C1 95420681 ZEDWTGAPDOWRGE-CMPLNLGQSA-N 249.358 1.734 0 40 BDAB CC(=O)c1cc(Br)cnc1N 95761695 SEKSQHBOPVONLC-UHFFFAOYSA-N 215.050 1.629 0 40 BDAB CCCNC(=O)C(=O)NC1CCC(C)CC1 408708583 QUDZVTIMHXJAAJ-UHFFFAOYSA-N 226.320 1.208 0 40 BDAB CCO[C@H]1C[C@H]1C(=O)NCc1cc(C)no1 95957155 LVJPCJHCXNTKJU-ZJUUUORDSA-N 224.260 1.024 0 40 BDAB Cc1nc[nH]c1-c1cccc(C(=O)O)n1 74208956 AMSCREOXQYFXEN-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB CNC(=O)c1ncoc1-c1cccs1 89391697 VRPRMRYYRZAVAM-UHFFFAOYSA-N 208.242 1.763 0 40 BDAB O=C1[C@H]2CNC[C@@H]2CN1Cc1cccc(F)c1 306143462 YCURCMPDXAEFOD-PWSUYJOCSA-N 234.274 1.004 0 40 BDAB Cn1cnnc1[C@H]1CCCCN1c1cnccn1 72381612 MPQIWKHCEFBXQH-SNVBAGLBSA-N 244.302 1.337 0 40 BDAB O=C(O)[C@H]1CC[C@H](C(=O)Nc2ccccn2)C1 71405198 ABPQPZVEEIOCGY-IUCAKERBSA-N 234.255 1.521 0 40 BDAB CCCOc1cccc(Nc2cn[nH]c(=O)n2)c1 31773425 JCBQETGJZCPXHH-UHFFFAOYSA-N 246.270 1.697 0 40 BDAB Cc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1 33434257 GUWSWNKPCZAEAA-JARNTUPDSA-N 233.267 1.598 0 40 BDAB CC(C)N(C(=O)CN)C1CCC(N(C)C)CC1 79406991 CNKYAUDRFAQNBC-UHFFFAOYSA-N 241.379 1.055 0 40 BDAB Cn1nc(OCCN)c2cc(Cl)ccc21 216186180 BOEOQABHHGHNFL-UHFFFAOYSA-N 225.679 1.564 0 40 BDAB COc1ccc([C@H]2CCCN2C=O)cn1 72211653 WOSPTMXVLYMOHN-SNVBAGLBSA-N 206.245 1.384 0 40 BDAB Cc1ccc([C@@H]2[C@@H](CN)[C@@H]2S(C)(=O)=O)cc1 218250318 HMWLFUBGCFWOGW-UTUOFQBUSA-N 239.340 1.080 0 40 BDAB O=C(CCC1CCCC1)N1CCC[C@@H](O)C1 32720035 ZDYDYDNRHYWBRN-GFCCVEGCSA-N 225.332 1.940 0 40 BDAB Cc1ncc(-c2nc(-c3coc(C)n3)no2)cn1 216623292 HGWWQVMUTNRYIN-UHFFFAOYSA-N 243.226 1.798 0 40 BDAB COc1ccc2c(c1)nc(N)n2C(C)(C)CO 75947449 ZXKWMVNXUHDATK-UHFFFAOYSA-N 235.287 1.355 0 40 BDAB CC(C)Nc1cc(Cl)nc([S@@](C)=O)n1 72194593 LWJZKPVUECZAHC-AWEZNQCLSA-N 233.724 1.688 0 40 BDAB CC(C)Cn1cc(C[C@@H]2C[C@H]2C(=O)O)cn1 217826878 WMFNSQNSSKOPKP-GHMZBOCLSA-N 222.288 1.802 0 40 BDAB COCC(=O)c1cc(OC)cc(OC)c1 43504803 JFCAIIILQRUVDT-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB NCc1cncn1Cc1ccc(F)cc1 76639632 IJBBBRBTDVEQDE-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB O=C(NCc1nccs1)c1ccco1 41564592 JFTLFJKLHOJIBT-UHFFFAOYSA-N 208.242 1.666 0 40 BDAB CNc1ccc(N2CCCC2)c(C(N)=O)c1 226279547 JZYCYHWPKORXOU-UHFFFAOYSA-N 219.288 1.427 0 40 BDAB CCN(CC)CCNC(=O)c1c(C)c[nH]c1C 40456548 XJHPZXZWUNAAEB-UHFFFAOYSA-N 237.347 1.703 0 40 BDAB Cc1ccc(CN2C[C@H]3CNC[C@@H]3C2)cc1 88287571 GDXVBWQLDBXIMD-ZIAGYGMSSA-N 216.328 1.646 0 40 BDAB Cc1cnn(Cc2c(C)noc2C)c(=O)c1 195431257 SMSLVPOETSGLID-UHFFFAOYSA-N 219.244 1.205 0 40 BDAB c1csc(-c2cnc3n2CCNC3)c1 83985934 UEKRZRIYZTZVGT-UHFFFAOYSA-N 205.286 1.715 0 40 BDAB Cn1c(CC(=O)O)nc2cccc(Cl)c21 40928854 FBQFPHUTSBBUPA-UHFFFAOYSA-N 224.647 1.854 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1CF 199831192 OQFYENYYONOJBE-MRVPVSSYSA-N 231.267 1.925 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1 82325934 MJKDJUVDFAKEJR-LLVKDONJSA-N 248.326 1.976 0 40 BDAB COC(=O)CN1C(=O)C(F)(F)c2ccccc21 225809098 JHSHRFXWOQTORG-UHFFFAOYSA-N 241.193 1.298 0 40 BDAB CC(C)(C)C(=O)[C@](C)(Cl)S(C)(=O)=O 96518335 ZLRFWCLNZIFVOI-MRVPVSSYSA-N 226.725 1.601 0 40 BDAB CC(C)(C)[C@@H](CCO)NC(=O)c1ccccn1 97232628 VWJPSPJQWJTEQB-LLVKDONJSA-N 236.315 1.609 0 40 BDAB CC(C)n1cc(N)c(NC[C@H]2CCCO2)n1 95836732 HKUCPMKQKGWRSM-SECBINFHSA-N 224.308 1.637 0 40 BDAB NC1CCC2(CCC(=O)N2CC2CC2)CC1 96075869 FQCAYIDYQYJEFP-UHFFFAOYSA-N 222.332 1.659 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1F)c1ccncn1 335865214 GPZHWTSPYRUGJX-JGVFFNPUSA-N 209.224 1.097 0 40 BDAB c1cnc2c(c1)CNCCN2CC1CC1 96198931 MIHNTYJSGPNGSU-UHFFFAOYSA-N 203.289 1.401 0 40 BDAB C[C@@H]1SCCN(C(=O)c2cnsn2)[C@@H]1C 95398517 ZAUCTJUTQHLCII-RQJHMYQMSA-N 243.357 1.504 0 40 BDAB CNC[C@@H]1C[C@H]1CN1Cc2ccccc2C1 96509363 CHBIEADHJMWUNG-KBPBESRZSA-N 216.328 1.858 0 40 BDAB CCN1CCC[C@@]12CCCN(c1ncccn1)C2 96203214 RKKWESKZFHITEB-CQSZACIVSA-N 246.358 1.931 0 40 BDAB COCCN(C)CCOc1cccc(CN)c1 42458450 IAKJCITZTMGIJX-UHFFFAOYSA-N 238.331 1.102 0 40 BDAB in-vitro Cn1nc(NCc2cccc(F)c2)cc1C(N)=O 256052511 NPLIJEJPCTUSCU-UHFFFAOYSA-N 248.261 1.270 0 40 BDAB COC(=O)[C@H](N)c1ccc(OC)cc1Cl 258999458 GSBSKEUVSKZIIL-SECBINFHSA-N 229.663 1.521 0 40 BDAB CCCc1noc([C@H]2CCC(=O)N2C)n1 923799445 CFWKPNBXWARIBV-SSDOTTSWSA-N 209.249 1.315 0 40 BDAB CN(CCN)Cc1c(F)cccc1Cl 49345429 HCUGUVYANIQPFQ-UHFFFAOYSA-N 216.687 1.870 0 40 BDAB NCCCC(=O)N1Cc2ccccc2C1 50912456 LTTLRCZLQBFIFJ-UHFFFAOYSA-N 204.273 1.268 0 40 BDAB in-vitro Cc1cc(C)nc(OC[C@H]2CCCN2)n1 51865868 YRBMQGUWPWGRNX-SNVBAGLBSA-N 207.277 1.224 0 40 BDAB CN[C@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1 53202649 GIWRWPHZCDZELZ-AWEZNQCLSA-N 246.354 1.748 0 40 BDAB Clc1ncc(Br)n2ncnc12 95629090 GDQKDIQAZGWPKU-UHFFFAOYSA-N 233.456 1.540 0 40 BDAB CNC(=O)Nc1ccc2nsnc2c1 408999012 VUIJDQHHPNTXSD-UHFFFAOYSA-N 208.246 1.443 0 40 BDAB NCc1cn(CC(=O)O)c2ccccc12 82927742 SPRMTXQYFRDUHU-UHFFFAOYSA-N 204.229 1.185 0 40 BDAB CC(=O)c1ccccc1OS(C)(=O)=O 1689510 CJLQSVBVHZXFDG-UHFFFAOYSA-N 214.242 1.228 0 40 BDAB CC(C)(C)CC(=O)NC1CN(c2cnccn2)C1 1888835074 NEBBZNQAXOBVHO-UHFFFAOYSA-N 248.330 1.218 0 40 BDAB CC(C)OC(=O)CN1C(=O)COc2ccccc21 4475793 ZMJWJOHVIQRDHU-UHFFFAOYSA-N 249.266 1.364 0 40 BDAB CCn1ccn(-c2ccc(C)c(F)c2)c(=O)c1=O 1888875567 DZVDBAQTUHMOHU-UHFFFAOYSA-N 248.257 1.467 0 40 BDAB CCc1ccc2[nH]c(=O)c(C(=O)O)cc2c1 874057 PXDUFIGKMXEXFG-UHFFFAOYSA-N 217.224 1.789 0 40 BDAB CNC(=S)Nc1nnc(CC(C)C)s1 5375126 PZOYWRLQPGMERP-UHFFFAOYSA-N 230.362 1.653 0 40 BDAB CN(C)CCNC(=O)/C=C/c1ccc(F)cc1 13668659 HYGIGYXACBTKPM-VMPITWQZSA-N 236.290 1.517 0 40 BDAB O=C1CN(C(=O)C(F)(F)F)c2ccccc2N1 16524923 KVVNNFDBTHDKJY-UHFFFAOYSA-N 244.172 1.534 0 40 BDAB C[C@H]1CCCCN1C(=O)C1CCNCC1 19410146 USGJTTNOBLHWBT-JTQLQIEISA-N 210.321 1.387 0 40 BDAB O=C1OCCN1c1cccc([C@H]2CCCNC2)n1 205690340 RSQUOFBMMZULAT-JTQLQIEISA-N 247.298 1.505 0 40 BDAB Cc1noc(C)c1C(=O)N1CCCCC1 165776 ZCKWZEVNPRLZAI-UHFFFAOYSA-N 208.261 1.918 0 40 BDAB COc1ccccc1[C@H](N)c1nnc(C)o1 19729522 IKQZZAWAXTZWPQ-JTQLQIEISA-N 219.244 1.435 0 40 BDAB in-vitro C[C@H]1CN(C(=O)c2ccccc2F)CCO1 36076043 DUEBXUOTPTZIJY-VIFPVBQESA-N 223.247 1.687 0 40 BDAB CCNC(=O)CN1Cc2ccccc2[C@@H]1C 95406278 ZYZAZJIESAGSIU-JTQLQIEISA-N 218.300 1.699 0 40 BDAB Cc1ccc(CNC(=O)[C@H]2CNCC2(C)C)o1 711311766 FWIWFBSBNWAYLK-LLVKDONJSA-N 236.315 1.450 0 40 BDAB CN(CC(=O)NC1CC1)c1ccccc1 6579621 PGMWUXFKYWQXTH-UHFFFAOYSA-N 204.273 1.401 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](C(=O)O)[C@H]21 102204035 GUOCNDJUQRXVIX-VGMNWLOBSA-N 241.287 1.717 0 40 BDAB in-vitro C1=C[C@H]2C[C@H]1C[C@H]2CNC[C@@H]1CCCO1 100002046 GKTMCVSDINGPBO-CYDGBPFRSA-N 207.317 1.967 0 40 BDAB O=C(O)C(F)(CC1CC2(CCC2)C1)C(=O)O 1775967257 TVYHYNBBYWUDRH-UHFFFAOYSA-N 230.235 1.834 0 40 BDAB CC(=O)NC[C@@H](c1ccsc1)n1cccn1 575614486 UNQLIMBRCCSHKK-NSHDSACASA-N 235.312 1.670 0 40 BDAB CCn1ncc2cc(C(=O)O)c(C)nc21 36906484 BKSSTKYOAKCIKS-UHFFFAOYSA-N 205.217 1.458 0 40 BDAB in-vitro N[C@@H](c1ccccc1)c1nc(C2CC2)no1 20018934 MLTRXGZHBCCTJL-JTQLQIEISA-N 215.256 1.995 0 40 BDAB C[C@H](Nc1cnccn1)[C@@H]1CCCNC1 50163981 JWPLLEZZORFMOM-VHSXEESVSA-N 206.293 1.277 0 40 BDAB C[C@@H]1COCCN1Cc1noc(C(C)(C)C)n1 51687507 QZZXEZCJMDTNBI-SECBINFHSA-N 239.319 1.588 0 40 BDAB Nc1ncnc2c1ncn2C1CCCCC1 12513 FRZBEYVOLNQETR-UHFFFAOYSA-N 217.276 1.914 0 40 BDAB CC[C@@H](N)C(=O)Nc1ccc2c(c1)CCC2 36871235 NHNQITOPKGVSRI-GFCCVEGCSA-N 218.300 1.851 0 40 BDAB COC(=O)c1ccc([C@@H]2NC(=O)CS2)cc1 203018 XASHAHUJNYMFSW-SNVBAGLBSA-N 237.280 1.335 0 40 BDAB CCOc1ccc(NC(=O)[C@@H]2CCCN2)cc1 11754443 FCDIGHCGJHTCJX-LBPRGKRZSA-N 234.299 1.776 0 40 BDAB COc1ccc(CCC(=O)NC2CC2)cc1OC 8034799 CNWPXWLDEUFNMG-UHFFFAOYSA-N 249.310 1.915 0 40 BDAB CCN(CC)CCn1c(=O)n(C)c2ccccc21 1586782 IWBWTSUEAZGCQC-UHFFFAOYSA-N 247.342 1.682 0 40 BDAB CCOC(=O)[C@H](c1ccccc1)[C@@H](C)N 1710340 GQEDVMVEVIKYGN-KOLCDFICSA-N 207.273 1.681 0 40 BDAB CCC[C@H](C)C1C(=O)N(C)C(=O)N(C)C1=O 1844315 XOADURCWFNUIPK-ZETCQYMHSA-N 226.276 1.089 0 40 BDAB COC(=O)c1cc(Cl)c(C(=O)OC)cc1N 4644971 CRBJUFXJQMGCGC-UHFFFAOYSA-N 243.646 1.495 0 40 BDAB CN(C)CCCNC(=O)C1CCCCC1 6125813 PIQBEFQMERAZBK-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB C=Cn1nnc(NC(=O)c2ccccc2OC)n1 10119553 MIAFSKHHXKUYAZ-UHFFFAOYSA-N 245.242 1.035 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CCC(N)CC2)c1 53141142 LYJFTDZXBKUSPM-UHFFFAOYSA-N 246.354 1.796 0 40 BDAB CC(C)Cc1ccc(C(=O)O[C@H](C)C(N)=O)cc1 22334863 BVCSCCNAFAOXCA-SNVBAGLBSA-N 249.310 1.916 0 40 BDAB CC(C)CCN1N[C@](C)(C2CC2)NC1=S 9189224 QRIXBVMHWOHFLH-LLVKDONJSA-N 227.377 1.853 0 40 BDAB Cc1noc(CN2CCc3ccccc3C2)n1 42242082 AGHMOJWXXKCQJR-UHFFFAOYSA-N 229.283 1.936 0 40 BDAB C[C@H](CNC(=O)c1ccc2c(c1)CCC2)C(=O)O 54309581 ADVGRVZNRAACRL-SECBINFHSA-N 247.294 1.626 0 40 BDAB CCOC(=O)c1cn(C)c(=O)c(F)c1Cl 21993467 UNHHNNJLGLSKEX-UHFFFAOYSA-N 233.626 1.355 0 40 BDAB Cc1cc(NCC[C@@H]2CCCO2)n2ncnc2n1 24202834 MFNYMKJNHYDIIA-JTQLQIEISA-N 247.302 1.414 0 40 BDAB Cc1nnc(CN2CCc3ccccc32)n1C 47541003 HZEYXZGKEKULSE-UHFFFAOYSA-N 228.299 1.686 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1C2=O 100194367 CGBZZSVXPMUYMV-JGVFFNPUSA-N 211.261 1.585 0 40 BDAB O=C(O)C1(C(=O)O)C[C@H]2[C@H](C1)[C@@H]1C=C[C@@H]2C1 100502321 NHHYWJZHVDNDBI-FNCVBFRFSA-N 222.240 1.374 0 40 BDAB CCCCOC[C@@H](O)CNCc1ccccc1 26897763 DPZSYOLTDCJNES-AWEZNQCLSA-N 237.343 1.954 0 40 BDAB C[C@@H](NC(N)=O)C(=O)Nc1ccc(Cl)cc1 25378830 IJVZAXJATNECSS-ZCFIWIBFSA-N 241.678 1.335 0 40 BDAB CC(C)c1noc(NC[C@H](C2CC2)N(C)C)n1 91481596 BXPDKYQZGRIWKQ-SNVBAGLBSA-N 238.335 1.945 0 40 BDAB C[C@H](N)CC(=O)N(Cc1ccncc1)C1CC1 37803432 VUOVUNGGCHYOAI-JTQLQIEISA-N 233.315 1.310 0 40 BDAB CC(C)NC(=S)NC(=O)Cc1ccccc1 2136287 UBUHRLJBGKSVEO-UHFFFAOYSA-N 236.340 1.628 0 40 BDAB COC(=O)[C@@H]1O[C@H]1c1cccc(Cl)c1 59442590 JUQYSXSPQRVQNX-DTWKUNHWSA-N 212.632 1.953 0 40 BDAB Cc1nn(-c2cccc(Cl)c2)nc1C(=O)O 3416013 QCHCGRZRBHMDMN-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB COc1ncccc1NC(=O)NCC1CC1 48415330 IMXXJMYJSDVVRS-UHFFFAOYSA-N 221.260 1.622 0 40 BDAB O=C(NCc1ccc2c(c1)OCCO2)NC1CC1 12914647 PEYBDRQHKUFRAF-UHFFFAOYSA-N 248.282 1.419 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CCCCCCC1 13003507 AHMLZTMKMAAEMW-UHFFFAOYSA-N 234.299 1.781 0 40 BDAB COCc1nc(C(=O)NC2CC2)cs1 49168113 ITAUPFLIONZACF-UHFFFAOYSA-N 212.274 1.182 0 40 BDAB CCCNC(=O)c1ccc(-n2cnnn2)c(C)c1 65457435 RONWYMIVHDNWNF-UHFFFAOYSA-N 245.286 1.111 0 40 BDAB COc1cccc(CN2CCC[C@@H]2C(=O)O)c1 6677729 GAVWJLAMGCSUFS-GFCCVEGCSA-N 235.283 1.744 0 40 BDAB CCOC(=O)c1ccccc1-n1nnnc1C 4785789 JQPAALBDXTUHTI-UHFFFAOYSA-N 232.243 1.147 0 40 BDAB O[C@@H](CSc1ncn[nH]1)c1ccccc1 5647766 CWQCLTZJZGUYJQ-VIFPVBQESA-N 221.285 1.630 0 40 BDAB in-vitro CC1CCN(C(=O)CSc2ncn[nH]2)CC1 5737425 LBEKZGAWFGQEPA-UHFFFAOYSA-N 240.332 1.155 0 40 BDAB Cc1cc(O)cc(=O)n1Cc1cccnc1 5931793 HBRVOTKOWJIXNJ-UHFFFAOYSA-N 216.240 1.306 0 40 BDAB in-vitro CC(C)CCNS(=O)(=O)c1ccc(O)cc1 19733530 BWQRHVMYLTZEGG-UHFFFAOYSA-N 243.328 1.717 0 40 BDAB COc1ccc(C)cc1NCC(=O)NC(C)C 9368052 CZMXGAXBJKQQDM-UHFFFAOYSA-N 236.315 1.940 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCNC1 19840621 HOLFKYFPAJFTQK-ZJUUUORDSA-N 228.336 1.899 0 40 BDAB in-vitro Cc1cccc(C)c1C[S@@](=O)CCO 97046657 QDQSZVYQGLXZIC-CQSZACIVSA-N 212.314 1.544 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)c1cc(C)no1 97018192 CJMNRKNCMMZIKI-NSHDSACASA-N 240.259 1.356 0 40 BDAB CCc1nsc(Nc2cnn(C)c2)n1 83653206 DDROGSQRXMMNBC-UHFFFAOYSA-N 209.278 1.578 0 40 BDAB CC(C)(C)OC[C@H]1CN2CCC[C@H]2CN1 72233343 UFAIRFWDNNFWQI-MNOVXSKESA-N 212.337 1.238 0 40 BDAB CCn1cc(NCc2cnn(C)c2)c(C)n1 20350907 RHEDCLZRKGEOBL-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CCOc1ccccc1OCCn1cncn1 88415239 KTCKMNCXRKWMQV-UHFFFAOYSA-N 233.271 1.756 0 40 BDAB CCCCNC(=O)CSC1CCOCC1 95975018 ZMCVBWHGEWIBQX-UHFFFAOYSA-N 231.361 1.815 0 40 BDAB CSc1ccccc1-n1cc(CO)nn1 52221343 YPMZNDPIAJHBCI-UHFFFAOYSA-N 221.285 1.482 0 40 BDAB CCc1ccc(OS(=O)(=O)O)cc1 31705563 DWZGLEPNCRFCEP-UHFFFAOYSA-N 202.231 1.431 0 40 BDAB in-man CN(CCO)c1ncnc2ccccc12 32540795 ZXWUTLQUNKCKNX-UHFFFAOYSA-N 203.245 1.058 0 40 BDAB COc1cc(OC)c(C(C)=O)c(OC)c1OC 1594131 FENZKGOUICFKMZ-UHFFFAOYSA-N 240.255 1.924 0 40 BDAB biogenic CNC(=O)CCSc1ccc(OC)cc1 38998094 FAQHYWLIGWUKID-UHFFFAOYSA-N 225.313 1.923 0 40 BDAB CC(C)S(=O)(=O)c1cccc(C=O)c1 72209815 NUXDJHGGMHGAKB-UHFFFAOYSA-N 212.270 1.681 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)NCC(C)C)C(=O)O 6357782 TYDFZSIYTRNVEN-RKDXNWHRSA-N 230.308 1.441 0 40 BDAB biogenic O=C(NC[C@H]1CCCO1)N(CC(F)F)C1CC1 78604475 SFCNAKHSDGCNSG-SECBINFHSA-N 248.273 1.605 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccc(F)cc1 36134967 OGQQMNZDRHQTAX-LBPRGKRZSA-N 238.306 1.767 0 40 BDAB COc1cccc(Cn2cnc(CN)c2)c1 71520056 MAZTUQGTSQPHPU-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB COCCOc1nc(C)sc1C(=O)O 218267917 CHBXFRQORJAXDT-UHFFFAOYSA-N 217.246 1.175 0 40 BDAB C[C@H](N)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208852 CABIRYRCSXLJTD-CIUDSAMLSA-N 232.299 1.681 0 40 BDAB COC(=O)c1cccc2c(C=O)cn(C)c12 76646082 GODFATFGUGOERC-UHFFFAOYSA-N 217.224 1.777 0 40 BDAB CNC(=O)c1cccc(Cc2c[nH]cn2)c1O 33902069 KAUJMHZAEJZTRD-UHFFFAOYSA-N 231.255 1.066 0 40 BDAB in-vitro COc1ccc(CN2C(=O)C=CC2=O)cc1OC 35149372 GDFMFLIYTSNOLD-UHFFFAOYSA-N 247.250 1.129 0 40 BDAB CCOc1cc(NCC2CCNCC2)ncn1 79439033 QVPBOJGIZKDDFC-UHFFFAOYSA-N 236.319 1.287 0 40 BDAB C[C@](CN)(c1ccccc1)N1CCCC1 70453375 PFCQTLKUFBZCCE-ZDUSSCGKSA-N 204.317 1.956 0 40 BDAB CNC(=S)Nc1ccc(C(=O)O)cc1C 216927665 PEGQSFVRBQUFSX-UHFFFAOYSA-N 224.285 1.609 0 40 BDAB COc1ccc(-n2cnc(CO)c2)c(OC)c1 217749115 ZWKXOQVPIWLXKU-UHFFFAOYSA-N 234.255 1.382 0 40 BDAB NCCNCc1ccccc1OCC(F)(F)F 72226463 WSOVTXOUZLWKHQ-UHFFFAOYSA-N 248.248 1.676 0 40 BDAB COC(=O)c1ccccc1CO[C@H]1CCNC1 42782949 WSXXILVLRJMBIB-NSHDSACASA-N 235.283 1.352 0 40 BDAB NCc1nc(-c2ccc(C(F)(F)F)cn2)no1 44154440 BWRQSDVTXXYPKL-UHFFFAOYSA-N 244.176 1.609 0 40 BDAB O=S(=O)(Nc1ccnc(Cl)c1)C1CC1 226512077 XOQXMKNHDWUNKB-UHFFFAOYSA-N 232.692 1.639 0 40 BDAB COc1ccc2c(C)cc(N(C)N)nc2c1 199547077 PQVPJNDHXVNNIN-UHFFFAOYSA-N 217.272 1.862 0 40 BDAB O=C(O)c1cccn(-c2ccc(F)cc2)c1=O 49822669 WPJGHIVGAOVUAT-UHFFFAOYSA-N 233.198 1.675 0 40 BDAB CN(C)C[C@H]1C(=O)[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 136546178 NGVULNLBXHSZGF-YBXAARCKSA-N 207.317 1.799 0 40 BDAB CCNC(=S)Nc1nc(Cl)cc(OC)n1 225884015 NFDQTMROSQUUEP-UHFFFAOYSA-N 246.723 1.445 0 40 BDAB NN[C@H]1CCc2cc(Br)ccc21 89065329 CRIPADRPDVLCRQ-VIFPVBQESA-N 227.105 1.900 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cncc(N)c2)C1 82319463 GGYVGXCAARABRA-SECBINFHSA-N 219.288 1.536 0 40 BDAB C[C@@H]1CO[C@H](CO)CN1Cc1ccccc1 87781966 NFCNFNOOTWGKSR-YPMHNXCESA-N 221.300 1.268 0 40 BDAB CC[C@@H]([C@@H](O)c1cccc(C)c1)S(C)(=O)=O 96519510 FVVQGVWLFDRNJA-RYUDHWBXSA-N 242.340 1.852 0 40 BDAB CNC1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]12 91692921 SSLHAXMFLXPQSV-JVHMLUBASA-N 212.293 1.071 0 40 BDAB CN[C@H]1CCN(C)Cc2ccc(F)cc21 96509725 YTUYANYHVAXFBR-LBPRGKRZSA-N 208.280 1.922 0 40 BDAB Cc1cccc(CC(=O)N2CC(CF)C2)c1 335211476 TUHUOXJLBWUYRW-UHFFFAOYSA-N 221.275 1.965 0 40 BDAB CC[C@@H](C(=O)C1CC1)S(=O)(=O)CC 96518099 KULHRYJUKHPLJR-QMMMGPOBSA-N 204.291 1.179 0 40 BDAB CC(C)C[C@@H](C)S(=O)(=O)N1CCCC1 95397129 ZNZCANVPAVRIIV-SNVBAGLBSA-N 219.350 1.847 0 40 BDAB O=C1C[C@@H](c2nc(-c3cccs3)no2)CN1 96530785 GYOOWTFIQOGADJ-ZCFIWIBFSA-N 235.268 1.402 0 40 BDAB c1cn(CCN2C[C@@H]3C[C@H]2CS3)cn1 335584043 ODCRKMWUWPEPTF-UWVGGRQHSA-N 209.318 1.073 0 40 BDAB O=C(COC1CCCCC1)Nc1cnccn1 97379832 XYAQNPBAGRIEEO-UHFFFAOYSA-N 235.287 1.764 0 40 BDAB COCCNC(=O)N(C)[C@@H]1CCc2ccccc21 42842627 ZPSHYYZLRBHBQR-CYBMUJFWSA-N 248.326 1.962 0 40 BDAB O=C(CC1COC1)N1CCSC[C@@H]1C1CC1 909020850 QRTPFVAJQKQAFA-LLVKDONJSA-N 241.356 1.377 0 40 BDAB C[C@H](NC(=O)NCc1cccnc1)[C@H]1CCCO1 47597048 RBHJXERQKDXNCJ-CMPLNLGQSA-N 249.314 1.448 0 40 BDAB NC[C@@H]1CCN(C(=O)c2ccc(F)cc2F)C1 50245877 ICQBGGWIJTXCMK-QMMMGPOBSA-N 240.253 1.386 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1O)c1ccc(F)cc1F 16385267 GOCUATITLWHLSV-QWRGUYRKSA-N 241.237 1.608 0 40 BDAB c1ccc(N2CCO[C@@H](c3ccncn3)C2)nc1 72381755 NZDYGURZAXUJCU-GFCCVEGCSA-N 242.282 1.450 0 40 BDAB NC[C@H]1CCc2ccccc2N1Cc1cc[nH]n1 886841727 UBEQOSXCCJAXRK-CYBMUJFWSA-N 242.326 1.690 0 40 BDAB CC[C@H]1c2ccccc2CCN1C(=O)CNC 83888232 IWXVXPLJRBPHMV-ZDUSSCGKSA-N 232.327 1.742 0 40 BDAB COc1ccnc(NCc2n[nH]c(C)c2C)n1 716450345 HFNSMMVUXSXGNO-UHFFFAOYSA-N 233.275 1.437 0 40 BDAB C[C@H](O)CCN(C)CCN1CCCCC1 96441474 VMVIBSZJIYNJKZ-LBPRGKRZSA-N 214.353 1.175 0 40 BDAB CC(C)N(CCC(=O)O)C(=O)[C@H]1C[C@@H]1C1CC1 97035610 WYGIVIKVGZISCX-MNOVXSKESA-N 239.315 1.744 0 40 BDAB Cn1cc(-c2cnc([C@@H]3CCCNC3)cn2)cn1 205695320 XUBWBSDSINXRPU-SNVBAGLBSA-N 243.314 1.344 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CC(n2ccnn2)C1 336363257 ODGRIYOJKMQKNW-SNVBAGLBSA-N 232.287 1.018 0 40 BDAB CC(=O)Oc1cc(=O)n(C)c2ccccc12 392721 GZZRMTLVBQSBLD-UHFFFAOYSA-N 217.224 1.464 0 40 BDAB Cc1ccc(N2CC[C@](O)(C(F)(F)F)C2)nn1 384108722 XOXITQULBNYZKU-SECBINFHSA-N 247.220 1.289 0 40 BDAB CC(C)(C)C(=O)NCc1cnn2c1CCCC2 225608959 QJGUYMPFQMTJNU-UHFFFAOYSA-N 235.331 1.882 0 40 BDAB Nc1ccc(OCC[C@H]2CCCCN2)nc1 168995642 MNGXTXDMJLMQAQ-LLVKDONJSA-N 221.304 1.575 0 40 BDAB Cc1ccc2nc(CN3CCN[C@H](C)C3)[nH]c2c1 22122112 PDGUESZIZZKQRT-LLVKDONJSA-N 244.342 1.665 0 40 BDAB Cc1ccc(C(=O)N2CCNCC2)cc1F 20284268 WSCWBOGWEMADSQ-UHFFFAOYSA-N 222.263 1.180 0 40 BDAB in-vitro O[C@@H]1CCCN(C[C@H](O)c2ccccc2)C1 101322175 UXDSNEZYZXMQEY-OLZOCXBDSA-N 221.300 1.177 0 40 BDAB Cc1nc(NN)nc(NCc2ccccc2)n1 246510 YAOKCXGYFUKHBL-UHFFFAOYSA-N 230.275 1.078 0 40 BDAB O=C(NCCc1c[nH]cn1)Nc1ccccc1 15953409 SMCXXXRRGZDYAS-UHFFFAOYSA-N 230.271 1.774 0 40 BDAB COc1cc(-c2nn[nH]n2)cc(Cl)c1O 795910 IEIPJRRNOSZGIS-UHFFFAOYSA-N 226.623 1.234 0 40 BDAB CC(=O)C1(O)COC(c2ccccc2)OC1 345590 QEGUPCGCCHQEOL-UHFFFAOYSA-N 222.240 1.052 0 40 BDAB CC(C)[C@@H]1c2ccccc2C(=O)[C@@H]1C(N)=O 1700931 WZBUQAGZTHTMEN-GHMZBOCLSA-N 217.268 1.724 0 40 BDAB CC[C@@H](C)C(=O)Nc1ccc(F)c(C(N)=O)c1 33065487 IDCTZEWNVUPAAM-SSDOTTSWSA-N 238.262 1.909 0 40 BDAB O=C(NC1CC1)c1cccc(NC(=O)C2CC2)c1 16173186 GHLKIFKUOMQVQC-UHFFFAOYSA-N 244.294 1.927 0 40 BDAB NCc1ccccc1N1CCN2CCC[C@@H]2C1 20352340 VEXQRCFMXSEIPC-CYBMUJFWSA-N 231.343 1.430 0 40 BDAB CN(C(=O)c1cccc(F)c1F)[C@@H]1CCNC1 54188570 XBAHQIHEKLCLTR-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB O=C1CCC[C@H]2N[C@@H](c3ccccc3)C[C@@H]2N1 77010760 RVVMEYONXVHUPV-UPJWGTAASA-N 230.311 1.758 0 40 BDAB O=C(C[C@@H]1CCCNC1)N1CCCCCC1 54290514 HEKRFGITRQIWFJ-LBPRGKRZSA-N 224.348 1.779 0 40 BDAB Cc1ccc(/C=C/C(=O)N2CCN(C)CC2)cc1 55072099 ZYWUZXALVKJQFJ-BQYQJAHWSA-N 244.338 1.782 0 40 BDAB C[C@@H]1CNCCN1Cc1cccc(F)c1F 54374475 MGAVNQSNWVRMJT-SECBINFHSA-N 226.270 1.759 0 40 BDAB C[C@H]1CCc2c(C(=O)NCCO)csc2C1 35102222 FSFBMFROLVVLDU-QMMMGPOBSA-N 239.340 1.595 0 40 BDAB CCOCCCNC(=O)c1cc(C2CC2)on1 58357948 KUEPPHHIRQQMJV-UHFFFAOYSA-N 238.287 1.708 0 40 BDAB CCCCOc1ccc([C@H]2NC(=O)NC2=O)cc1 2255747 IQZUZFGWGILMKC-LLVKDONJSA-N 248.282 1.746 0 40 BDAB O=C(N[C@H]1CCCNC1)c1cccs1 70949962 JWYCMJUCBBLWJE-QMMMGPOBSA-N 210.302 1.230 0 40 BDAB C=CC(=O)N1CCCC[C@H]1CC(=O)OC 38026713 DSIOHAWVMIDEFM-VIFPVBQESA-N 211.261 1.117 0 40 BDAB CONC(=O)CCc1cc(OC)cc(OC)c1 12988288 TZPHERIEELXLMP-UHFFFAOYSA-N 239.271 1.314 0 40 BDAB O=C(O)[C@]1(Cc2ccccc2)CCNC1 62878606 FMKXTSWVXJUTBQ-LBPRGKRZSA-N 205.257 1.293 0 40 BDAB Cc1ccc(C)c(NC(=O)C[C@@H]2CNCCO2)c1 91299060 OVWNTQDQVCRCSW-GFCCVEGCSA-N 248.326 1.620 0 40 BDAB COc1cc(N)ccc1NC(=O)c1ccccn1 21954279 BBWXUPGBCNJOEG-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB Cc1nc2nc(C(F)(F)F)cc(O)n2n1 13399925 TVMJPUUYQACRKR-UHFFFAOYSA-N 218.138 1.157 0 40 BDAB CCOC(=O)[C@H]1N=C(Br)N=C1C 63763920 QSEPBLJNTIAAAG-YFKPBYRVSA-N 233.065 1.144 0 40 BDAB CCn1cc(CNC(=O)Cc2ccccc2)cn1 27918734 XUUKCZFZSVWATF-UHFFFAOYSA-N 243.310 1.762 0 40 BDAB CN(C)C(=O)c1ccc2ncccc2c1 39117505 ASFVWTYDZXLWCB-UHFFFAOYSA-N 200.241 1.937 0 40 BDAB CCN1CCC[C@@H](CNC)[C@@H]1c1cnn(C)c1 70278892 DFUPEVKUTOENMN-WCQYABFASA-N 236.363 1.413 0 40 BDAB Cc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)o1 4614243 FKQBFGPLBKOCDT-HTRCEHHLSA-N 213.258 1.376 0 40 BDAB COC(=O)c1c(Cl)cnn1C(F)F 408716270 KTKVZIIXIVDUKL-UHFFFAOYSA-N 210.567 1.718 0 40 BDAB Cc1ccn(-c2cccc(C(=O)O)c2)n1 19414063 QBACMXLJZHEMHC-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro Cc1nc([C@H]2CCCNC2)sc1C(=O)O 84149623 TXAPJPASCOGJKD-ZETCQYMHSA-N 226.301 1.617 0 40 BDAB O=C(Oc1ccccc1)N1CCCNCC1 19815559 ZWBYUPCGKNBBRV-UHFFFAOYSA-N 220.272 1.481 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1cccc(NC(N)=O)c1 71833924 OVIHQMJQDCZLSJ-XCBNKYQSSA-N 233.271 1.772 0 40 BDAB CN(Cc1ccccc1)C(=O)NCCC(=O)O 19980237 YRRJHZVYAZSBDH-UHFFFAOYSA-N 236.271 1.303 0 40 BDAB in-vitro COC(=O)c1n[nH]c2ccc(C(=O)O)cc12 72233044 BKLKHTNGGKZCAA-UHFFFAOYSA-N 220.184 1.048 0 40 BDAB Cn1cc(C(=O)Nc2n[nH]c(C3CCC3)n2)cn1 97376657 SCPFRMNLDBVTCQ-UHFFFAOYSA-N 246.274 1.058 0 40 BDAB C[C@@H]1CN([C@]23CNC[C@@]24CCC[C@@H]43)C[C@@H](C)O1 110748342 UERGXCPSVLJPPD-RGDJUOJXSA-N 236.359 1.238 0 40 BDAB CCn1ccc(CNCc2cccc(O)c2)n1 20352525 FRAJHDDDKMSCNW-UHFFFAOYSA-N 231.299 1.898 0 40 BDAB COc1ccccc1[C@@H]1CC(=O)Nc2ncnn21 38199518 UJTMXPYLCLELIQ-VIFPVBQESA-N 244.254 1.218 0 40 BDAB O=C(O)c1c(Cl)nc2sccn12 1104923 ORWPTZPSXDLGPG-UHFFFAOYSA-N 202.622 1.747 0 40 BDAB biogenic,in-vitro NC(=O)c1ccc(C(F)(F)F)nc1S 72233877 QALCGBJBAMFNTN-UHFFFAOYSA-N 222.191 1.488 0 40 BDAB CCN[C@@](C)(C(=O)O)c1ccc(OC)cc1 37181495 NXDIHROBYAXUGN-GFCCVEGCSA-N 223.272 1.605 0 40 BDAB CN(C)S(=O)(=O)c1ccc(F)c(F)c1F 38841998 URRZPUWRIAEMKN-UHFFFAOYSA-N 239.218 1.354 0 40 BDAB COC(=O)[C@@H](N)c1cccc(C(F)(F)F)c1 37459787 PEUVKNUVXKCHHA-QMMMGPOBSA-N 233.189 1.878 0 40 BDAB biogenic CC(C)N(CCN)Cc1ccc(Cl)nc1 79421599 IIMBWTFVMCNHKS-UHFFFAOYSA-N 227.739 1.904 0 40 BDAB c1csc(OC2C[C@@H]3CC[C@H](C2)N3)n1 217049737 WSZMESVHFZZJOG-JVHMLUBASA-N 210.302 1.805 0 40 BDAB Clc1ccc(CNC[C@H]2CCCN2)cn1 72203714 DQSUQDDMLRERFZ-SNVBAGLBSA-N 225.723 1.577 0 40 BDAB CC(=O)N1CCC[C@@H](c2nc(N)ncc2C)C1 72357010 YNWYMCUXGYYCQZ-SNVBAGLBSA-N 234.303 1.093 0 40 BDAB CCOC(=O)[C@H](N)[C@H](C(C)C)N(CC)CC 72210525 GMTBAXOOAFAWOT-MNOVXSKESA-N 230.352 1.243 0 40 BDAB c1ccc2c3c([nH]c2c1)[C@@]1(CCCNC1)NCC3 34182485 PHAZVTAAYUDKTB-HNNXBMFYSA-N 241.338 1.892 0 40 BDAB CN(C1C[C@@H]2CC[C@@H](C1)N2C)[C@H]1CCCNC1 223358424 WJHPFGUTVJSMOE-AVGNSLFASA-N 237.391 1.295 0 40 BDAB Cc1cccc(N(C)C(=O)[C@@H]2CCCN2)c1 49989249 PNJJTGJUJKGJDD-LBPRGKRZSA-N 218.300 1.710 0 40 BDAB CN1CCC[C@@H](C(=O)NCc2ccccc2)C1 82305172 XNRKFWDLNLERKB-CYBMUJFWSA-N 232.327 1.645 0 40 BDAB O=c1[nH]c(C2CCNCC2)cc2ccccc12 40443258 QZACQOBVWWIIJM-UHFFFAOYSA-N 228.295 1.995 0 40 BDAB O=C(O)[C@H]1CNCC[C@@H]1C1CCCCC1 82373241 VGUVASAGQLZOBL-MNOVXSKESA-N 211.305 1.877 0 40 BDAB Cc1nc(C2CC2)ncc1C(=O)NC(C)C 222559783 KMWIJDIAJUGACI-UHFFFAOYSA-N 219.288 1.801 0 40 BDAB CCOC(=O)c1cc(N)n(CC(C)(C)C)n1 95094677 PIZXVXBWKNYYQZ-UHFFFAOYSA-N 225.292 1.688 0 40 BDAB NCCOCc1nc(C2CCC2)cs1 96528176 XSQLKMPFXIRTKG-UHFFFAOYSA-N 212.318 1.886 0 40 BDAB CO[C@H]1CCN(c2ccnc(C3CC3)n2)C1 267587598 CMVIWIPVXIRYMC-JTQLQIEISA-N 219.288 1.579 0 40 BDAB CC(=O)N1CCC(C2(C)OCCO2)CC1 95410343 HQXGGHRMAHGXQJ-UHFFFAOYSA-N 213.277 1.008 0 40 BDAB O=Cc1cc(Cl)cnc1OC1COC1 242463611 DFXNSNZZHLCBJM-UHFFFAOYSA-N 213.620 1.325 0 40 BDAB COc1cc2nnn(C(C)=O)c2cc1OC 256053731 SPJZIRXFIFFSND-UHFFFAOYSA-N 221.216 1.109 0 40 BDAB Cc1cc(C(=O)NC2CCC2)n2nccc2n1 257285613 PHYULQMWIFLBHF-UHFFFAOYSA-N 230.271 1.320 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccc(Cl)s1 122162 DESAHEABCMZEPV-HWKANZROSA-N 244.728 1.747 0 40 BDAB COCc1cc(=O)c2cc(F)ccc2[nH]1 51699092 GSJFKYNZLXPCDD-UHFFFAOYSA-N 207.204 1.814 0 40 BDAB in-vitro C[C@H](C(N)=O)N(C)CCOc1ccccc1F 16422785 FBOREEBVLRJPMV-SECBINFHSA-N 240.278 1.010 0 40 BDAB Cc1ncc(CN[C@H]2CCc3ncnn3C2)s1 69652203 HRJDHQIHRTVXEI-VIFPVBQESA-N 249.343 1.148 0 40 BDAB N[C@@H](C(=O)N1CCCC1)c1ccccc1 95864174 FBRZMKJGUPQVSF-LLVKDONJSA-N 204.273 1.309 0 40 BDAB in-vitro C=CC(=O)N1CCC[C@H]1COc1cccnc1C 585141578 VVMAMESBDIWUBD-LBPRGKRZSA-N 246.310 1.946 0 40 BDAB COCCCCCSc1cn[nH]n1 96466028 FBNZYRBVAXCWPM-UHFFFAOYSA-N 201.295 1.714 0 40 BDAB CSc1ccc([C@@H]2NC(=O)NC2=O)cc1 1667943 RHYROIXFHZRBBK-QMMMGPOBSA-N 222.269 1.289 0 40 BDAB C[C@@]1(CNC(=O)OCc2ccccc2)CCNC1 306777866 OWNKNGRIRORWEV-CQSZACIVSA-N 248.326 1.912 0 40 BDAB CCOc1cc(CCC(=O)O)ccc1O 8019399 HXKVWPDSZGNYGF-UHFFFAOYSA-N 210.229 1.808 0 40 BDAB Cc1cc(=NC(=O)c2ncnc(C)c2C)[nH]o1 1889102314 HWUGNTMOXFXAPZ-UHFFFAOYSA-N 232.243 1.064 0 40 BDAB CC(=O)c1c(F)cccc1S(C)(=O)=O 258059867 CTSDXRGKHKPJEM-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB CN1C(=O)C[C@](C)(C(=O)O)c2ccccc21 32627766 DTFVOKBVVXNWCP-LBPRGKRZSA-N 219.240 1.395 0 40 BDAB in-vitro CNC(=S)OCc1ccc2c(c1)OCO2 16189364 ZDRDBQINZSNICE-UHFFFAOYSA-N 225.269 1.436 0 40 BDAB COC(=O)[C@H](Cc1ccc(F)cc1)NC(C)=O 5383108 XFWKZSCMMSEAOU-NSHDSACASA-N 239.246 1.046 0 40 BDAB CCOC(=O)[C@@H](NC(C)=O)[C@H](C)CC 36378007 FQTDATMBOBJGPQ-APPZFPTMSA-N 201.266 1.100 0 40 BDAB CN(Cc1ccccc1)[C@H](CN)C1CC1 36883920 WUZZCDOBFVDZCJ-CYBMUJFWSA-N 204.317 1.856 0 40 BDAB in-vitro NC(=O)Nc1ccc(-c2csc(N)n2)cc1 24934505 TUGCOLUNTILGJX-UHFFFAOYSA-N 234.284 1.883 0 40 BDAB CCOC(=O)N1CC[C@@H](Oc2ccncn2)C1 575609984 DPGPDECCWDUTAG-SECBINFHSA-N 237.259 1.086 0 40 BDAB COc1ccccc1OCC(=O)N(C)OC 40161777 VUXGGGKHLUELFH-UHFFFAOYSA-N 225.244 1.094 0 40 BDAB CC1(C)Cc2ccc(C(=O)O)c(O)c2O1 20593693 MJCBKUXTTVIVOM-UHFFFAOYSA-N 208.213 1.804 0 40 BDAB in-vitro O=C(NC[C@@H]1CCCO1)Nc1ccccc1 209789 DKETYYYWVMZJPN-NSHDSACASA-N 220.272 1.987 0 40 BDAB Cc1cc(N2CCCCC2)nn2cnnc12 2256 YYHWOTFWBVRTQD-UHFFFAOYSA-N 217.276 1.423 0 40 BDAB in-man c1ccc(-c2noc([C@@H]3CCCO3)n2)nc1 87102 BLGPRFNQGCCJCY-VIFPVBQESA-N 217.228 1.983 0 40 BDAB CC[C@@]1(C)NC(=S)N(CCC(C)C)N1 93669 SZLPPHMQUGYSKB-JTQLQIEISA-N 215.366 1.853 0 40 BDAB Cc1ccoc1C(=O)N1CCCC[C@@H]1C(=O)O 216828 FWOGBNQBGXLBMH-SECBINFHSA-N 237.255 1.667 0 40 BDAB Fc1ccc(Br)c(-c2nn[nH]n2)c1 2523093 VPZYFHKSBYJOFN-UHFFFAOYSA-N 243.039 1.768 0 40 BDAB CCOC(=O)n1cnc2nc(N)nc(Cl)c21 1674500 ZMQDIXRKMBRFHU-UHFFFAOYSA-N 241.638 1.067 0 40 BDAB CC(C)N(C(=O)CNC[C@H]1CCCO1)C(C)C 4969147 OLVYDAARIPRNND-GFCCVEGCSA-N 242.363 1.400 0 40 BDAB Cc1ccccc1NC(=O)[C@@H]1CCCN1 6681864 JJVADTHCQFEPKM-NSHDSACASA-N 204.273 1.686 0 40 BDAB Cc1c/c(=N/c2ccccc2)n2ncnc2[nH]1 102491497 WVUFSLFNZYGIQQ-WJDWOHSUSA-N 225.255 1.598 0 40 BDAB [O-][n+]1ccc(-n2nnc3ccccc32)cc1 6943135 AZHJVCODEFPEND-UHFFFAOYSA-N 212.212 1.054 0 40 BDAB Sc1nnc(OCc2ccccc2)o1 8731374 GUYNOEDMFZFPKM-UHFFFAOYSA-N 208.242 1.937 0 40 BDAB CCOC(=O)c1ccc(NC(=O)CCN)cc1 8732975 LTYWCBKZXUIIMK-UHFFFAOYSA-N 236.271 1.151 0 40 BDAB CN(CC(=O)O)C(=O)CCc1ccccc1 22169967 XXFLCGHQEKLLCQ-UHFFFAOYSA-N 221.256 1.162 0 40 BDAB in-vitro COCc1ccccc1NC(=O)c1cnn(C)c1 46932982 WUBZKMGXXJCUOL-UHFFFAOYSA-N 245.282 1.819 0 40 BDAB CCOC(=O)c1cc(Cl)c[nH]c1=O 47202714 OKSFSCYAZXUNNP-UHFFFAOYSA-N 201.609 1.205 0 40 BDAB Cc1ccc2c(n1)sc1c(=O)[nH]c(=O)[nH]c12 35324244 GGDZNGIJPCFGJL-UHFFFAOYSA-N 233.252 1.135 0 40 BDAB Cc1cc(C(=O)NCc2cnn(C)c2)c(C)o1 27929132 LNQQLIKDXUXBIE-UHFFFAOYSA-N 233.271 1.560 0 40 BDAB N=C(N)c1cc(OC2CCCC2)ccn1 61814500 WNXOEQNHKLUQSD-UHFFFAOYSA-N 205.261 1.687 0 40 BDAB Cc1nonc1COc1cccc(C(=O)O)c1 26480741 BNAFWYAISLJLKI-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB CC(=O)NCCC(=O)Nc1cccc(C)c1C 3307273 OADQEIJYONULNI-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB Cc1csc(CNC(=O)NC(C)C)n1 48234340 YKCKSCBRXDHWPJ-UHFFFAOYSA-N 213.306 1.659 0 40 BDAB CC[C@H]1CCCCN1C(=O)c1cc(N)n(C)n1 408716980 UHNJXVHGXDHQSZ-VIFPVBQESA-N 236.319 1.407 0 40 BDAB Cc1cc(C(=O)NCCCOC(C)C)no1 12946044 NFAHBKQMHAYUMG-UHFFFAOYSA-N 226.276 1.528 0 40 BDAB Cn1cc(NC(=O)CC2CCCC2)ccc1=O 48746220 CXSMKPPJLXAYJQ-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB Fc1ccc(-n2cnnc2[C@@H]2CCCN2)cc1 82546386 HUMAYRLQWFHZRG-NSHDSACASA-N 232.262 1.831 0 40 BDAB Cc1nc(CNC(=O)c2cccs2)no1 6320390 HRLSZQFVSTWEGT-UHFFFAOYSA-N 223.257 1.370 0 40 BDAB CC(C)N1CCC[C@H](C(=O)NCC2CC2)C1 65588275 ZARXNPGJPAKMOY-LBPRGKRZSA-N 224.348 1.633 0 40 BDAB CN1CCN(C(=O)c2cccc3cc[nH]c23)CC1 5350524 WOKXWARBSYOPCT-UHFFFAOYSA-N 243.310 1.556 0 40 BDAB Cc1ccc(NC(=O)CN2CCOCC2)cc1C 19214061 IOFZANGNYWGGJN-UHFFFAOYSA-N 248.326 1.574 0 40 BDAB O=C(O)CCc1ccc2c(c1)COCC2 82931837 RCQIDWXWMZZRJX-UHFFFAOYSA-N 206.241 1.777 0 40 BDAB CCNC(=O)CN1CCc2sccc2[C@H]1C 16420677 VLNTXPLIYZWMTE-SECBINFHSA-N 238.356 1.803 0 40 BDAB CCCCC(=O)NCc1c(C)cc(C)[nH]c1=O 9477611 KSIGLHQPGBDZGO-UHFFFAOYSA-N 236.315 1.798 0 40 BDAB CNC(=O)Cc1noc([C@@H]2C[C@H]2c2ccco2)n1 96469467 YXAHOPZPZBHMAZ-HTQZYQBOSA-N 247.254 1.222 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)N1CCSCC1 78441181 KRAOMQSTQXOEJU-SFYZADRCSA-N 200.307 1.153 0 40 BDAB C[C@H](c1ccccc1F)[S@](=O)CCO 97046670 DTOHWZTUGKGUKF-CLAHSXSESA-N 216.277 1.628 0 40 BDAB CC[C@@H](O)[C@H]1CCCCN1C(=O)NC1CC1 71908603 SOVOLJBDVLEHGB-GHMZBOCLSA-N 226.320 1.484 0 40 BDAB Cc1cncc(C(=O)N2CCCC[C@@H]2[C@H](C)N)c1 88451656 SVXRDWYDYFGPLD-WCQYABFASA-N 247.342 1.732 0 40 BDAB OCc1nnc(S)n1-c1ccccc1 85346226 YUZVWNIORUFOKG-UHFFFAOYSA-N 207.258 1.048 0 40 BDAB in-vitro CCCCNc1cnc(C(=O)OC)cn1 95966804 KXZCHWPGYFRHBM-UHFFFAOYSA-N 209.249 1.475 0 40 BDAB O=c1[nH]c2c(c(=O)[nH]1)C[C@H](c1ccccc1)CC2 88832257 KPFIURIWHRBHHW-SNVBAGLBSA-N 242.278 1.336 0 40 BDAB in-vitro CC(C)n1nc(CN(C)C)c2c1CNCC2 306128052 GOTGQYDUCFPOLK-UHFFFAOYSA-N 222.336 1.171 0 40 BDAB CCn1cc([C@H](O)C(F)(F)F)c(C)n1 35655619 XKOLFXORWGQZIB-ZETCQYMHSA-N 208.183 1.807 0 40 BDAB C[C@H]1CN(C[C@@H]2COC(C)(C)O2)C[C@H](C)O1 35044057 RVQLCYUNCUDMJE-GARJFASQSA-N 229.320 1.247 0 40 BDAB OC[C@H](c1cccc(F)c1)N1CCOCC1 70453022 MJRUMHSNKFLFLN-GFCCVEGCSA-N 225.263 1.191 0 40 BDAB COCC(=O)N1CCn2cccc2[C@H]1C(C)C 72368138 LLFWKPJYBUBADO-CYBMUJFWSA-N 236.315 1.674 0 40 BDAB COc1ccc([C@@H]2CCCN2C(C)=O)cn1 72211659 KQTUFPOXBTVXAL-NSHDSACASA-N 220.272 1.774 0 40 BDAB NCCc1cnc(-c2ncccn2)s1 218360042 FTTVSBGGBCKMBS-UHFFFAOYSA-N 206.274 1.101 0 40 BDAB Nc1cc(-c2c[nH]nc2[C@H]2CCCCN2)ccn1 72357468 TUKIJXZFYKWPCV-LLVKDONJSA-N 243.314 1.869 0 40 BDAB CCOCCCNCc1cn(C)nc1C 125910070 MTDMEKKJNOKIEA-UHFFFAOYSA-N 211.309 1.245 0 40 BDAB COc1ccccc1N[C@H]1CCC[C@@H]1N 218875834 UKTIJZJXZYPQDB-UWVGGRQHSA-N 206.289 1.987 0 40 BDAB CCC[C@@H]1C[C@H](O)CN1CCOCC 217877447 GPEHGFXDSBXEBE-MNOVXSKESA-N 201.310 1.258 0 40 BDAB COc1ccc(C(=O)NCC2(O)CCCC2)cc1 36110404 HRABSBKHIUJCNT-UHFFFAOYSA-N 249.310 1.730 0 40 BDAB Cc1n[nH]c(C)c1CCC(=O)N1CCCC1 72240449 YNBKANVGWORNFZ-UHFFFAOYSA-N 221.304 1.582 0 40 BDAB Cc1nc(N2CCN(C(C)C)CC2)ccc1C=O 72224740 DIHGUHAKFWWBRZ-UHFFFAOYSA-N 247.342 1.733 0 40 BDAB Cc1cc(=O)[nH]cc1[C@@H](O)c1ccccc1 72223762 SAZMLOXRSWMMOE-ZDUSSCGKSA-N 215.252 1.765 0 40 BDAB COc1ccc([C@@H](O)CCN(C)C)cc1 39395709 UFWCBIPCLNOWPY-LBPRGKRZSA-N 209.289 1.680 0 40 BDAB O=C(O)COc1nsnc1-c1ccccc1 72226418 UITYVHYRICCBML-UHFFFAOYSA-N 236.252 1.669 0 40 BDAB CCOC(=O)c1sc2nccn2c1C 34369649 LBBSFTFSJPJBTL-UHFFFAOYSA-N 210.258 1.881 0 40 BDAB in-vitro CCOC(=O)[C@H](N)[C@@H](C(C)C)N(CC)CC 72210526 GMTBAXOOAFAWOT-GHMZBOCLSA-N 230.352 1.243 0 40 BDAB COCC(=O)N1CCC[C@@H](c2ccccn2)C1 72381764 LMZZDDWKHDQJFO-LLVKDONJSA-N 234.299 1.434 0 40 BDAB CCCS(=O)(=O)Nc1ccccc1OC 45929322 NGAVLVNOACSZME-UHFFFAOYSA-N 229.301 1.847 0 40 BDAB CCc1cc(N)ccc1N1C[C@@H](C(=O)O)CC1=O 226314725 ZYTWMSIZNUQYIJ-VIFPVBQESA-N 248.282 1.269 0 40 BDAB Cn1cc(C(=O)OC[C@H]2CCC(C)(C)O2)cn1 190618971 BRXMVDGABRMOQG-SNVBAGLBSA-N 238.287 1.535 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 45958514 GHTPMPQGZOCZDW-SECBINFHSA-N 225.288 1.341 0 40 BDAB CCOc1cc(C(=O)Nc2cccnc2)ncn1 225530869 NHEGPSHPDAXYEN-UHFFFAOYSA-N 244.254 1.523 0 40 BDAB CN(C)c1cc(C(=O)NC[C@H]2CCCO2)ccn1 48015099 WNHIAIPOXKBDAM-LLVKDONJSA-N 249.314 1.056 0 40 BDAB Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H]2C)o1 336298940 XHAWPMSWHQPOKW-APPZFPTMSA-N 229.301 1.617 0 40 BDAB Cc1nc(C2CC2)nc(N2CCCNCC2)c1C 96517015 HOBYHQWFSPSEEU-UHFFFAOYSA-N 246.358 1.771 0 40 BDAB CC[C@H](O)/C(C)=C/[C@H]1COC(C)(C)O1 95611674 FHGUBWSVOREGDD-OKJFYCPLSA-N 200.278 1.855 0 40 BDAB Cc1nsc(NC(=O)[C@@]2(C)CCCNC2)n1 97234142 NNNPWSCGIVOEGR-JTQLQIEISA-N 240.332 1.175 0 40 BDAB c1cncc(COC[C@@H]2CC[C@@H]3NCCO[C@@H]23)c1 247846112 MSMJEAVQQBLCMH-IHRRRGAJSA-N 248.326 1.365 0 40 BDAB O=Cc1cccnc1OC1CCOCC1 242522355 IOMOINYTCFFBHW-UHFFFAOYSA-N 207.229 1.452 0 40 BDAB c1cc2c(C[C@H]3CNCCOC3)nccn2c1 257198091 SJKIHVBQCCKKDU-NSHDSACASA-N 231.299 1.113 0 40 BDAB COc1cc(CNC(=O)[C@@H]2CCCN2)ccc1C 70805053 GGSMVIFRMACMPL-LBPRGKRZSA-N 248.326 1.372 0 40 BDAB COCC(=O)N1CCC(C(F)(F)F)CC1 88439179 PNTSTISHTFUIGJ-UHFFFAOYSA-N 225.210 1.434 0 40 BDAB COCCC[S@](=O)c1cccs1 95428123 LSYVYAVLSCLTEY-GFCCVEGCSA-N 204.316 1.892 0 40 BDAB CSCCOC(=O)c1cnc(C)s1 96443004 FAQFZSFMMKJVAJ-UHFFFAOYSA-N 217.315 1.971 0 40 BDAB Cc1cc(C(=O)N[C@H](C(=O)O)C(C)C)co1 1088846 XHTSQIGNMMJNHZ-VIFPVBQESA-N 225.244 1.427 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]12CC[C@H](O)C2 606301735 ZQWKNWNFAFHAMT-CABZTGNLSA-N 227.304 1.911 0 40 BDAB O=C(O)CN1CCC[C@H]1CCCn1cccn1 12398669 OTDJBRBGMZSGAU-NSHDSACASA-N 237.303 1.212 0 40 BDAB Cc1nc2ccccc2nc1C(=S)NCCO 16265123 YQLCMSQWTJJBDZ-UHFFFAOYSA-N 247.323 1.196 0 40 BDAB Cc1cnc(NC(=O)[C@H](N)C(C)C)s1 19435028 PBGIZPSZAFRNPN-SSDOTTSWSA-N 213.306 1.373 0 40 BDAB C[C@H]1CCCN(C(=O)CN2CCC[C@@H](C)C2)C1 40473154 NEZMQXBGNRZNFF-OLZOCXBDSA-N 238.375 1.977 0 40 BDAB COc1ccc(C[C@H]2CNCC[C@@H]2OC)cc1 96110578 GCWZGSIOWCEZBB-JSGCOSHPSA-N 235.327 1.862 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)c1cc2ccccc2o1 585298362 UQPNTRMKLQRMBJ-UWVGGRQHSA-N 231.251 1.686 0 40 BDAB CN1CCC2(CCN(Cc3ccoc3)CC2)C1=O 775203742 HOBFYDPFHQNLIS-UHFFFAOYSA-N 248.326 1.724 0 40 BDAB NC(=O)c1cc(Br)c(F)cc1N 40450019 LOZYEJQTKZHDAD-UHFFFAOYSA-N 233.040 1.269 0 40 BDAB Cc1cccc(OCCN2CCN[C@H](C)C2)c1 40456349 CDESRLLDRPFWFW-CYBMUJFWSA-N 234.343 1.668 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N1 101264234 XWFWZDUHQMTADY-KXUCPTDWSA-N 226.320 1.604 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)n1ccnc1 32627373 KQORQUITXFEHPZ-UHFFFAOYSA-N 245.238 1.370 0 40 BDAB in-vitro CC[C@@](O)(COC(N)=O)c1ccccc1 2041388 WAFIYOULDIWAKR-LLVKDONJSA-N 209.245 1.380 0 40 BDAB in-man Cn1c(Cn2cc(N)cn2)nc2ccccc21 41019751 GXPUNHMGJWSAHX-UHFFFAOYSA-N 227.271 1.400 0 40 BDAB in-vitro Oc1cc(C(F)(F)F)nc2ccnn12 2747989 WMHYYASNOZFXLF-UHFFFAOYSA-N 203.123 1.454 0 40 BDAB N[C@H](C(=O)O)c1ccc(O)c(Cl)c1 8377546 FLZDFFKRJPLFGS-ZETCQYMHSA-N 201.609 1.130 0 40 BDAB biogenic,in-vivo Nc1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 22149311 UHQFRBJMJQVESN-JTQLQIEISA-N 224.235 1.525 0 40 BDAB O=S(=O)(C1CC1)N1Cc2ccccc2C1 173122425 YVTUADTXBBLZJV-UHFFFAOYSA-N 223.297 1.494 0 40 BDAB Cc1nnc(CNC(=O)C[C@@H]2C=CCC2)o1 53966344 FXXSXSDADOGMRV-SECBINFHSA-N 221.260 1.351 0 40 BDAB C[C@H]1CCCCN1C(=O)C[C@H]1CCCNC1 54290441 SBZHKAOVUMLDKW-NWDGAFQWSA-N 224.348 1.777 0 40 BDAB CC[C@@H](C)NC(=O)c1cnn(C)c1-n1cccc1 43075109 FKNYAILOPDWXDF-SNVBAGLBSA-N 246.314 1.739 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C 100834762 RSVPLXJIKXKUBO-CHWSQXEVSA-N 223.316 1.860 0 40 BDAB COc1ccc(C2=NO[C@H](CO)C2)cc1 34929293 VLLYRDLFJWFLGB-JTQLQIEISA-N 207.229 1.181 0 40 BDAB CN(C)C(=O)CN(C)c1cnc2ccccc2n1 26136083 OLUCYEYEWMSXNT-UHFFFAOYSA-N 244.298 1.154 0 40 BDAB COc1ccccc1[C@H]1NN=C2NC(=O)S[C@H]21 104832030 CEZDJNQMGOMWAS-BDAKNGLRSA-N 249.295 1.478 0 40 BDAB COC(=O)C[C@@H](CN)c1ccc(F)cc1 57496502 VNRMYROTJKSLET-VIFPVBQESA-N 211.236 1.431 0 40 BDAB COc1cc(F)ccc1NCC(=O)NC1CC1 26800926 XSGYVAVFHUZJNH-UHFFFAOYSA-N 238.262 1.525 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N[C@H](C(=O)O)c1ccccc1 35708273 HRPFLQLNCYJSBN-MIMYLULJSA-N 233.267 1.585 0 40 BDAB COc1cccc(CNC(=O)[C@@H]2CCCO2)c1 12988269 AGBKJAUWPKYKNV-LBPRGKRZSA-N 235.283 1.490 0 40 BDAB C[C@@H](c1ccc(Cl)cc1)N(C)CC(N)=O 12945563 PQICZKMNUBFZHK-QMMMGPOBSA-N 226.707 1.818 0 40 BDAB CCc1cccc2c(C(=O)C(N)=O)c[nH]c12 13843002 NEZKBWDJIOHTJR-UHFFFAOYSA-N 216.240 1.398 0 40 BDAB C[C@]12NCCN1C(=O)OC21CCCCC1 20494223 UPDXRQRZXVODIS-JTQLQIEISA-N 210.277 1.461 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCN(CC2CC2)C1 67800920 GOLIFRGHZSFNBN-NSHDSACASA-N 240.347 1.995 0 40 BDAB Cc1ccsc1C(=O)N[C@@H]1CCCNC1 70949793 LVCRTSYOSTTXAT-SECBINFHSA-N 224.329 1.538 0 40 BDAB CC(C)COc1nc(Br)cnc1N 66347356 SZPYAIKUYFGSQO-UHFFFAOYSA-N 246.108 1.856 0 40 BDAB CN(C)CCCNc1ncccc1C(=O)O 19845187 ZUJLPKPGBKASEX-UHFFFAOYSA-N 223.276 1.143 0 40 BDAB Cn1nccc1-c1oc2ccccc2c(=O)c1O 71785106 IZBSAIHNFAKOMF-UHFFFAOYSA-N 242.234 1.899 0 40 BDAB CCOc1ccccc1OCc1ncnn1C 72311177 LAMPEKROOXNEHJ-UHFFFAOYSA-N 233.271 1.793 0 40 BDAB CCc1ccc(C(=O)Nc2cncnc2OC)o1 95415779 ILMKMNWHDDRHAI-UHFFFAOYSA-N 247.254 1.893 0 40 BDAB COC[C@@H]1CN(C(=O)NCCC(C)C)CCO1 73426949 VFIOTNXJRCSGNU-NSHDSACASA-N 244.335 1.089 0 40 BDAB O=C(O)c1cc(O)cc(OCC2CC2)c1 95721241 CQFMWKYRYHHCNT-UHFFFAOYSA-N 208.213 1.879 0 40 BDAB Cc1cc2c(=O)[nH]c(N3CCCCC3)nc2[nH]1 62702432 AWGDMZGJMIPZNH-UHFFFAOYSA-N 232.287 1.550 0 40 BDAB CC(C)N(C)CCCNC(=O)[C@H]1C[C@H]1C 41926570 VMFXVGOYNWMJKV-MNOVXSKESA-N 212.337 1.489 0 40 BDAB COCc1c(C(=O)OC)nnn1-c1ccccc1 3844462 PAJCZBFMGWLGCW-UHFFFAOYSA-N 247.254 1.200 0 40 BDAB biogenic O=C1O[C@@H](O)c2cc(Br)ccc21 34255485 HJPAMEIHXKSDRO-MRVPVSSYSA-N 229.029 1.610 0 40 BDAB O=C(O)C/C(=C/c1ccccc1F)C(=O)O 72220953 JVOIHYURUCRHNO-YVMONPNESA-N 224.187 1.768 0 40 BDAB CC(=O)N1CCNC[C@H]1c1ccccc1F 72343997 WQCXFNLKILJRRE-LBPRGKRZSA-N 222.263 1.319 0 40 BDAB Cc1ccc2nnc(C(=O)O)c(O)c2c1 38951402 YGYZHVHLBVRBRW-UHFFFAOYSA-N 204.185 1.342 0 40 BDAB C[C@@H](c1nccs1)N(CCN)C1CC1 79436106 FHQBHSFNOVWZLO-QMMMGPOBSA-N 211.334 1.627 0 40 BDAB Cc1oc(C2CCNCC2)nc1C(=O)O 75869561 NWUUHARHQIFHJC-UHFFFAOYSA-N 210.233 1.148 0 40 BDAB c1cc(N2CCC[C@H](c3cnccn3)C2)ncn1 72357357 DZBASRVUFCSXCV-NSHDSACASA-N 241.298 1.651 0 40 BDAB C[C@H]1CN(CC(=O)c2cccs2)CCN1 79438640 FODMAGIWGCNIJD-VIFPVBQESA-N 224.329 1.225 0 40 BDAB Cn1cccc1-c1cccc(C(=O)O)n1 74211116 XEAKZZAOWKZDOW-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB CC[C@@H]1CCC[C@@H](NC(=O)NOC)C1 77527121 SVMAKLOJRXJTGV-RKDXNWHRSA-N 200.282 1.816 0 40 BDAB CCn1nc(CNC)cc1C(F)(F)F 72209728 KWERGBHRPUWJOU-UHFFFAOYSA-N 207.199 1.641 0 40 BDAB COCC(=O)N1CCC(c2ccnc(C)c2)CC1 72357142 LBDVYJPFYISQKK-UHFFFAOYSA-N 248.326 1.742 0 40 BDAB O=C(O)[C@H]1CS[C@@H]([C@H]2CC=CCC2)N1 13424304 KORGWTQUZHJROE-YIZRAAEISA-N 213.302 1.458 0 40 BDAB Cc1cc(-c2ccc(C(=O)O)o2)ncn1 85392460 QNWZGTTWPCVBOG-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB Cc1cccc(-n2cnc(C(N)=O)c2)c1 95094093 LXMFLDMPLPUNAQ-UHFFFAOYSA-N 201.229 1.280 0 40 BDAB CCN(CC)C(=O)CCOC[C@H]1CCCO1 97326835 SVQAKPFVBUVVJR-LLVKDONJSA-N 229.320 1.441 0 40 BDAB O=C1CC[C@@]2(CCCN(c3ncccn3)CC2)N1 96047460 OUMOEQIMOGTMAV-CYBMUJFWSA-N 246.314 1.116 0 40 BDAB O=c1ccc2c([nH]1)CC[C@@H](NC1CCOCC1)C2 96100538 LYPFSJODUAHWQV-GFCCVEGCSA-N 248.326 1.001 0 40 BDAB CC(C)[C@@H](Nc1nc(Cl)ncc1F)C(=O)O 98063777 HOFZYMPVZPUYDP-ZCFIWIBFSA-N 247.657 1.790 0 40 BDAB CC(C)CN1CC[C@@]2(CCCNC2)C1=O 96157224 IFSDFQKHYVNFHV-GFCCVEGCSA-N 210.321 1.245 0 40 BDAB CC(C)N1Cc2cncn2[C@@H](CN(C)C)C1 248125740 ONKJSZPMQAYKCX-LBPRGKRZSA-N 222.336 1.210 0 40 BDAB CCOC(=O)c1nc(C(=O)OC(C)(C)C)c[nH]1 90463670 BHKTWIPEAFACTC-UHFFFAOYSA-N 240.259 1.542 0 40 BDAB C[C@@H]1CCCCN1[C@H](CN)C(F)(F)F 252470034 OWRCACAIDABAEN-HTQZYQBOSA-N 210.243 1.750 0 40 BDAB Cn1[nH]c(=O)c2cc(Br)ccc21 258243944 NKNOQTRXIPWQKR-UHFFFAOYSA-N 227.061 1.629 0 40 BDAB CCC/C=C/C=C/[C@H]1C[C@H](O)[C@@H](O)[C@H](O)C1 253409031 ZKLGONMUSTXSKO-QLEHLUCDSA-N 226.316 1.392 0 40 BDAB biogenic,in-vitro CS(=O)(=O)N[C@H]1CCSc2ccccc21 32444963 HGOFTTLXVHPFAL-VIFPVBQESA-N 243.353 1.773 0 40 BDAB FCC1CN(c2ncnc3c2CCCC3)C1 575607979 VTSIVLPWZRBKSU-UHFFFAOYSA-N 221.279 1.761 0 40 BDAB OCc1nn(CC(F)(F)F)cc1Cl 685936260 NCUQSURHEOKETR-UHFFFAOYSA-N 214.574 1.591 0 40 BDAB C[C@@](O)(CNC(=O)NC1CCCCC1)C1CC1 62021797 GGPVYEMHRMXPBW-CYBMUJFWSA-N 240.347 1.779 0 40 BDAB CCc1ccccc1NC(=O)NCCCO 69413876 VWLZSPACVBRVOB-UHFFFAOYSA-N 222.288 1.753 0 40 BDAB O=C(OCc1cncs1)c1cscn1 97050399 YBLZMQZUVWLIPU-UHFFFAOYSA-N 226.282 1.957 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccsc1 97137034 PJDWZAHIRCPQIU-SSDOTTSWSA-N 228.269 1.857 0 40 BDAB CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](N)C1 82359735 DYYUVURUYSMADW-VIFPVBQESA-N 226.320 1.735 0 40 BDAB CCn1nc(-c2ccccc2)cc(C(=O)O)c1=O 82454410 JBTJHGFKUZXQMD-UHFFFAOYSA-N 244.250 1.628 0 40 BDAB COC(=O)c1nc2ccc(Cl)nc2[nH]1 91302198 CPJWKRTZRJFGKI-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB O=C1C[C@@H]2CCc3sccc3C2=NN1 197205739 OJEOMICENXHSNP-LURJTMIESA-N 206.270 1.535 0 40 BDAB CC1(C)[C@H](C(=O)NC2CC2)CC[C@@]1(C)C(=O)O 1888834201 OSNBUJBPUQPYMS-ZANVPECISA-N 239.315 1.792 0 40 BDAB Cn1nc2c(c1CO[C@H]1CCOC1)CCC2 1849855640 ZAFQAAYYRGULSB-VIFPVBQESA-N 222.288 1.214 0 40 BDAB Cc1cc(C)cc(N2CC3(CNC3)C2)c1 1857533470 TXTNSVSAGHCRME-UHFFFAOYSA-N 202.301 1.713 0 40 BDAB CCCn1nccc1[C@@H]1CCCN1CC(=O)O 12397313 YXJQDFFHUKRTFP-JTQLQIEISA-N 237.303 1.515 0 40 BDAB Cn1nccc1[C@H]1CCCN1CCC(=O)O 12398751 LBWUSXZTMGDIID-SNVBAGLBSA-N 223.276 1.032 0 40 BDAB C[C@H]1CO[C@@](C(=O)O)(c2ccccc2)O1 5064367 DKHAMJIWUNFPME-KWQFWETISA-N 208.213 1.359 0 40 BDAB Cc1cccc([C@H](O)[C@H](O)c2cccc(C)n2)n1 12341535 BQACYHPDFUQUCV-OKILXGFUSA-N 244.294 1.860 0 40 BDAB Cc1ccnc(NC(=S)NCC(C)C)n1 13786251 JIJITSZWNBBKFM-UHFFFAOYSA-N 224.333 1.727 0 40 BDAB Cc1cc(O)nc(SC(=O)C(F)(F)F)n1 16283665 HKEDSWOCYYZLTN-UHFFFAOYSA-N 238.190 1.672 0 40 BDAB CN1CCC(N(C)C[C@H]2CCCCN2)CC1 19439100 KOQVTDASENOHDO-GFCCVEGCSA-N 225.380 1.155 0 40 BDAB CC(C)C[C@H](NC(N)=O)C(=O)NC1CCCC1 33028074 VCIJPJVHSHSWSD-JTQLQIEISA-N 241.335 1.128 0 40 BDAB C[C@@H]1C(=O)N(CCN2CCCCC2)C(=O)[C@@H]1C 147321227 HUYRNDQGLFYZRU-PHIMTYICSA-N 238.331 1.113 0 40 BDAB C[C@H](N)C(=O)N1CCC[C@@H]2CCCC[C@H]21 40456530 YGQOSTJHICZNQM-GARJFASQSA-N 210.321 1.515 0 40 BDAB NC(=O)c1cccc2cccc(C(=O)O)c12 156339 GRVIMBYDMARKEZ-UHFFFAOYSA-N 215.208 1.637 0 40 BDAB in-vitro C[C@@H](CNC(=O)C[C@H]1C=CCC1)N1CCCC1 40522484 UCXVEDAACSCKLL-STQMWFEESA-N 236.359 1.943 0 40 BDAB CCc1nnsc1C(=O)NC[C@@H]1C[C@H]1C 32386034 FDWZJPZANRXRIW-RQJHMYQMSA-N 225.317 1.486 0 40 BDAB Oc1ccc(CC(=S)N2CCOCC2)cc1 151896 XWGZJHOULYFWEM-UHFFFAOYSA-N 237.324 1.594 0 40 BDAB CC(=O)Nc1ccc(C)c(OC(C)=O)c1 364388 BWNMDWQTBHTORP-UHFFFAOYSA-N 207.229 1.879 0 40 BDAB COC(=O)CCc1c[nH]c2ccc(N)cc12 1692165 ABGAYXZGCFVLNX-UHFFFAOYSA-N 218.256 1.856 0 40 BDAB CC1=C(C(=O)O)C[C@H](S(=O)(=O)O)C1(C)C 1709987 ZWVUJDZGZWNCKF-ZETCQYMHSA-N 234.273 1.074 0 40 BDAB O=C(O)[C@H](C=C(Cl)Cl)N1CCOCC1 2046090 ONDWBKATNYEQLT-LURJTMIESA-N 240.086 1.091 0 40 BDAB CC(C)(O)CCc1ccc(OCC(=O)O)cc1 2561354 WBFGIKRJLHVCOF-UHFFFAOYSA-N 238.283 1.854 0 40 BDAB CNC(=O)c1cc2ccc(OC)cc2nc1C 32843874 MNGLFYDTUIGBMN-UHFFFAOYSA-N 230.267 1.911 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1ccccc1Cl 59442369 IZBKXYRRHQIBAQ-RKDXNWHRSA-N 212.632 1.953 0 40 BDAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cn1 22474264 DTLJRJCSUPGJGY-VIFPVBQESA-N 248.282 1.214 0 40 BDAB CN1CCN(C)[C@]2(CCOC(C)(C)C2)C1 22593465 UBTXCRKAMZOLQO-LBPRGKRZSA-N 212.337 1.191 0 40 BDAB CCNC(=O)COc1ccc(C(C)=O)c(F)c1 78531445 DUDCIMFGSJJEAX-UHFFFAOYSA-N 239.246 1.543 0 40 BDAB CCOC(=O)[C@H](O)P(=O)(OCC)OCC 22058858 MDVCTWZZBWHUEB-MRVPVSSYSA-N 240.192 1.134 0 40 BDAB in-vitro CC(C)n1c(C(=O)O)nc2cccnc21 107289451 CHENYPNJUPLLER-UHFFFAOYSA-N 205.217 1.710 0 40 BDAB C[C@H](O)[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 108361354 WIQBFZSZAPIRSH-DJLDLDEBSA-N 233.283 1.715 0 40 BDAB C[C@H](OCC1CC1)C(=O)N1[C@@H](C)COC[C@@H]1C 107500853 GVUSYHQLUKQCOM-DCAQKATOSA-N 241.331 1.437 0 40 BDAB C[C@@H](N)c1cccc(N2CCCC2=O)c1 57217553 PHDOEZIQADMSJW-SECBINFHSA-N 204.273 1.833 0 40 BDAB in-vitro C[C@@H](NC(=O)c1ccn(C)n1)[C@@H]1C[C@H]2CC[C@H]1C2 102585635 ANPHWNBZBUNESB-RHYQMDGZSA-N 247.342 1.975 0 40 BDAB Cc1nc(NCCCC(=O)O)sc1C(=O)O 58173206 JJXZMMTVIORSPX-UHFFFAOYSA-N 244.272 1.426 0 40 BDAB CONC(=O)c1cc(C(C)C)ccc1O 58293711 ZHDJEYQRLZFAGE-UHFFFAOYSA-N 209.245 1.807 0 40 BDAB COc1ccc(NC(=O)Nc2cnn(C)c2)cn1 44973414 UDGIGLNMTMGBOK-UHFFFAOYSA-N 247.258 1.468 0 40 BDAB CNC(=S)N1c2ccccc2C[C@@H]1C 3308539 AEUVZBOWQIMGFA-QMMMGPOBSA-N 206.314 1.942 0 40 BDAB Cn1nc(-c2cccc(N)c2)ccc1=O 11567919 SMRGXFJQKBJMCN-UHFFFAOYSA-N 201.229 1.030 0 40 BDAB CC1CCC(N(C)c2ccc3nnnn3n2)CC1 12812505 QXMXGGKFEWIKLO-UHFFFAOYSA-N 246.318 1.534 0 40 BDAB C[C@H]1Cc2ccccc2[C@@H]1NS(C)(=O)=O 69703472 CMRRLEGAQXUGMF-GZMMTYOYSA-N 225.313 1.469 0 40 BDAB CC(C)N(C[C@@H](C)O)C(=O)Nc1cccnc1 69743354 SNJBURSIURFLQX-SNVBAGLBSA-N 237.303 1.705 0 40 BDAB Fc1ccc(NC(=S)Nc2nc[nH]n2)cc1 18194402 XSHOYQLSEVVUCU-UHFFFAOYSA-N 237.263 1.753 0 40 BDAB CN[C@H]1CCN(Cc2cnc(C)s2)C[C@H]1C 49714041 IKRARZMUTGSISN-SKDRFNHKSA-N 239.388 1.881 0 40 BDAB Cc1cc(C)cc(Nc2nc(=O)c(C)n[nH]2)c1 8744334 WIMKJNFMQDTASP-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB C[C@H]1CN(Cc2cccc(N)c2)C[C@H](C)O1 19264322 SAPOZTKSZOJTJM-QWRGUYRKSA-N 220.316 1.878 0 40 BDAB Cc1ccccc1C(=O)NC[C@@H]1CCCNC1 19268929 VCHDTMSZOTUODZ-GFCCVEGCSA-N 232.327 1.724 0 40 BDAB Oc1ccc(CNc2ncccn2)cc1 15525357 VHOWFDAEMWBUTH-UHFFFAOYSA-N 201.229 1.794 0 40 BDAB O=c1[nH]c2ccccc2nc1Cc1cccnc1 8135262 VRIDMPGEJDKDJZ-UHFFFAOYSA-N 237.262 1.909 0 40 BDAB Cc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 19723789 OUNSZGRPBAHKHX-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB CN(C)CC1CCN([C@H]2CCCC(=O)C2)CC1 93730879 PSWABFJKOZJEBV-ZDUSSCGKSA-N 238.375 1.772 0 40 BDAB CCOC(=O)c1nc2cccnc2s1 83729308 WPHYGZDNIVMAAK-UHFFFAOYSA-N 208.242 1.868 0 40 BDAB in-vitro Cc1nc(CN[C@@H]2CCCCC[C@@H]2CO)no1 97101668 FCCQZOFVXRYNLS-GHMZBOCLSA-N 239.319 1.409 0 40 BDAB Cc1nn(C)c2ncc(CN[C@H]3CCOC3)cc12 95015623 RVINFKBOSMQWAN-NSHDSACASA-N 246.314 1.155 0 40 BDAB CCCn1cc(CNCCCOC)cn1 116912060 BBATUFHTRXGDFG-UHFFFAOYSA-N 211.309 1.419 0 40 BDAB CC[C@@H](C)CS(=O)(=O)N[C@H](C)C1CC1 84721734 BMBVIDKJOSYNNK-RKDXNWHRSA-N 219.350 1.750 0 40 BDAB CSC[C@@H](C)NC(=O)N[C@@H](CO)CC(C)C 95424737 CFVGJXPGQQZZOW-NXEZZACHSA-N 248.392 1.444 0 40 BDAB COC[C@@H](N)C(=O)Nc1ccc(C)c(Cl)c1 88002249 RNUBZPQJWYUXQV-SNVBAGLBSA-N 242.706 1.561 0 40 BDAB CC(C)[C@@H]1OCC[C@@H]1CNC(=O)c1cc[nH]n1 75104258 HQYQOUJLNZNCFP-KOLCDFICSA-N 237.303 1.201 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)c2ccco2)c(=O)[nH]1 75118927 PZXUGRFNLFJZKZ-SECBINFHSA-N 246.266 1.767 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1nc2c(s1)COCC2 75442471 FODJUYCEWXMXHO-NKWVEPMBSA-N 238.312 1.810 0 40 BDAB CC(C)(C)CC(=O)NCCn1ccnc1 41979388 OHLJMGGLNIHURB-UHFFFAOYSA-N 209.293 1.436 0 40 BDAB CNC(=O)NC1CCN(Cc2ccccc2)CC1 32843700 YCESGSGSKWSGFX-UHFFFAOYSA-N 247.342 1.580 0 40 BDAB O=C1N[S@](=O)Nc2sc3c(c21)CCCC3 35168746 LZAOFKXFECPHEJ-OAHLLOKOSA-N 242.325 1.361 0 40 BDAB CCc1ncc(CN[C@H](C(=O)O)C(C)C)cn1 218756768 LUUYZWCCZDFHDE-NSHDSACASA-N 237.303 1.238 0 40 BDAB COC(=O)[C@]1(C)C(C(C)=O)=Nc2ccccc21 3847669 HHTDBSVRIPBNSM-ZDUSSCGKSA-N 231.251 1.792 0 40 BDAB biogenic Clc1cccc(CN[C@H]2CCNC2)c1 72202934 WNAHYHMDBDUZRE-NSHDSACASA-N 210.708 1.792 0 40 BDAB N[C@H](CO)c1ccccc1Br 38124689 VUSFGKBTMASDCO-MRVPVSSYSA-N 216.078 1.441 0 40 BDAB CNC(=O)c1nc(-c2ccc(N)cc2)oc1C 72208498 YVOOYJSSOIYIJH-UHFFFAOYSA-N 231.255 1.592 0 40 BDAB CCNS(=O)(=O)c1cc(C)ccc1F 37064486 HLMIMXCLHMSCDY-UHFFFAOYSA-N 217.265 1.432 0 40 BDAB CC1(C)C[C@H](N[C@@H]2C=C[C@H](CO)C2)C(C)(C)O1 183586723 GNPQVBONRZOYSL-TUAOUCFPSA-N 239.359 1.859 0 40 BDAB CCNC(=S)Nc1cccc(C(=O)O)c1C 216928399 DEKWKIVGBFSUOW-UHFFFAOYSA-N 238.312 2.000 0 40 BDAB CCCN1C(=O)CC[C@H]1CCC(=O)OC 218286660 SRVCKUOUCOFJQN-VIFPVBQESA-N 213.277 1.341 0 40 BDAB O=S1(=O)CC(F)(F)[C@]1(F)C(F)(F)F 216646290 YTEBQACGSSUBBT-GSVOUGTGSA-N 228.113 1.278 0 40 BDAB CCOC(=O)c1c(C(F)(F)F)nn(C)c1N 33979113 IWQHUGBVQYUXER-UHFFFAOYSA-N 237.181 1.198 0 40 BDAB O=c1ccc([C@H](O)c2ccccc2)c[nH]1 72225657 KEXYAHYKKXKTPI-GFCCVEGCSA-N 201.225 1.457 0 40 BDAB CCS(=O)(=O)Nc1ccc(OC)nc1C 130147166 OFNYKIKYWQLRKU-UHFFFAOYSA-N 230.289 1.160 0 40 BDAB O=C(Cc1ccccc1)O[C@H]1CCCNC1 42768727 GFQSVCTWFXHENU-LBPRGKRZSA-N 219.284 1.524 0 40 BDAB c1c[nH]c(CN2CC[C@H](c3cc[nH]n3)C2)n1 72382067 WCZSUPZKZRAUBW-VIFPVBQESA-N 217.276 1.122 0 40 BDAB Cc1ccc(N2CC[C@@H](N)C2=O)cc1C 49647804 GGXJUXAAMOAVPF-LLVKDONJSA-N 204.273 1.367 0 40 BDAB CCOC(=O)c1nn(C)c(OCC)c1C 45929942 OKOIYTLJHXCQNT-UHFFFAOYSA-N 212.249 1.304 0 40 BDAB O=c1[nH]c(=S)[nH]c2c1CSCC2 84122896 YNQQMYJWWOOXQX-UHFFFAOYSA-N 200.288 1.222 0 40 BDAB COC(=O)c1cc(N)cnc1C(F)(F)F 199794251 QNMGWVPHPYFSOM-UHFFFAOYSA-N 220.150 1.469 0 40 BDAB CN(C)[Si](C)(c1ccccc1)N(C)C 196418251 BDSUYTOTVCEJPO-UHFFFAOYSA-N 208.381 1.089 0 40 BDAB COC[C@@H](C)C(=O)Nc1nccc(C)n1 194645935 GGZHOHXXVQYUAM-SSDOTTSWSA-N 209.249 1.006 0 40 BDAB COc1ccnc(NC(=O)[C@H]2CC[C@@H](C)O2)c1 89986729 UVSYJUDBACKORN-PSASIEDQSA-N 236.271 1.596 0 40 BDAB N[C@H]1COc2cc(Br)ccc2C1 82351175 PENWOCORUAEMTR-MRVPVSSYSA-N 228.089 1.711 0 40 BDAB O=c1[nH]c2c(c(O)c1Br)CCCC2 225739400 ZDGMJPOETARVET-UHFFFAOYSA-N 244.088 1.722 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)Nc1cccnc1 89938207 OATTWSATNQATKE-JTQLQIEISA-N 234.303 1.249 0 40 BDAB CN1C[C@@H]2CN(c3ccccc3)C[C@@H]2C1=O 96080618 XSMLIUOBWPKLJG-PWSUYJOCSA-N 216.284 1.211 0 40 BDAB NC(=O)[C@H]1CCN(c2ccnc3ccsc23)C1 95402814 VGASWTWXKCGYAI-QMMMGPOBSA-N 247.323 1.608 0 40 BDAB O=c1[nH]ccn2nc3c(c12)CCCCC3 96516332 FKMCXQVSFFWCRY-UHFFFAOYSA-N 203.245 1.292 0 40 BDAB C[C@@H]1COCCN1C(=O)NCCC1=CCCC1 95435283 KFWJEBSWZLOBNY-LLVKDONJSA-N 238.331 1.917 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)C3=CCCC3)C[C@H]2O1 96045748 CTKIZRKVBZHVBK-ADEWGFFLSA-N 221.300 1.733 0 40 BDAB CCC(=O)NCc1nn(C)c2c1CCCC2 96099082 CMSOEOUSZZLTMB-UHFFFAOYSA-N 221.304 1.325 0 40 BDAB COc1cc(F)c(C(=O)N(C)C)cc1OC 95413840 VEHGHTGHVRIZRQ-UHFFFAOYSA-N 227.235 1.545 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)NCc1cccc(C)c1 242459226 BQEVIINMSREMKT-LLVKDONJSA-N 248.326 1.526 0 40 BDAB COC[C@@H]1CN(C2CCCC2)Cc2c1cnn2C 248005964 CAADBDANYAYVHZ-NSHDSACASA-N 249.358 1.908 0 40 BDAB CCn1nc(C)c(CN(C)C(=O)C2CC2)c1C 28573401 CMVXUKHFMKGPSO-UHFFFAOYSA-N 235.331 1.888 0 40 BDAB O=C(N[C@H]1CCCc2ccccc21)c1cnn[nH]1 48889174 SAOQGIZMLRYCIS-NSHDSACASA-N 242.282 1.612 0 40 BDAB O=C(CCc1ccco1)NCC[C@H]1CCCO1 58667319 SKMYIIKPYKJKHS-GFCCVEGCSA-N 237.299 1.898 0 40 BDAB Cc1cnn([C@@H](C)[C@H](C)NCc2cc[nH]n2)c1 69463750 GUIYQEAUQYMLOD-QWRGUYRKSA-N 233.319 1.654 0 40 BDAB Cc1ccccc1NC(=O)N[C@@H]1CNC(=O)C1 70640738 VPCXRISNZALMQS-VIFPVBQESA-N 233.271 1.005 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1 91302526 QUMADJAHTIPMBM-IUCAKERBSA-N 225.288 1.832 0 40 BDAB in-vitro Cc1c(CN[C@@H](C)C[C@H]2CCOC2)cnn1C 95975172 WLNQOCSSZMZVBS-CMPLNLGQSA-N 237.347 1.633 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H]1C(=O)O 107260094 BUNHNBQISAFFOR-NKWVEPMBSA-N 233.239 1.419 0 40 BDAB Cc1ccc2nnn(-c3ccc(Cl)cc3)[n+]2c1 2531034 XKRXSCGUGLUUFC-UHFFFAOYSA-N 245.693 1.968 0 40 BDAB Cc1c(N)cnc(N)c1Br 19943181 CNIHYCVCMNQBAV-UHFFFAOYSA-N 202.055 1.317 0 40 BDAB COc1ccc(N[C@@H](C)C(=O)O)c(OC)c1 8702720 CYDWXWSHQLIVMO-ZETCQYMHSA-N 225.244 1.589 0 40 BDAB NC(=O)c1c(-c2ccsc2)noc1N 4343492 BECVFEFDBRTBQH-UHFFFAOYSA-N 209.230 1.084 0 40 BDAB CONC(=O)CCc1ccc2c(c1)OCCO2 25825782 WTMDGKXYEYQTGQ-UHFFFAOYSA-N 237.255 1.068 0 40 BDAB Cc1cc(NC[C@@H]2CCCOC2)ncn1 40727368 RKFZILJKJWIQAK-JTQLQIEISA-N 207.277 1.624 0 40 BDAB Cn1ncnc1CN1C[C@@H]2CCC[C@H]2C1 152700012 TXRUZBRSDZXIAO-UWVGGRQHSA-N 206.293 1.047 0 40 BDAB CC(C)[C@@H](Cn1cncn1)NC(=O)c1ccoc1 575617710 VZLJYAGOUVTPBZ-LLVKDONJSA-N 248.286 1.326 0 40 BDAB CC(C)(CCC(=O)O)NC(=O)c1cccnc1 50194851 ROGRJOOLUDLZRX-UHFFFAOYSA-N 236.271 1.455 0 40 BDAB CCc1nnc(NC(=O)COCC2CC2)s1 40535473 ZAPZYLWYMAIOIP-UHFFFAOYSA-N 241.316 1.466 0 40 BDAB O=C(NCCN1CCCCCC1)c1cccnc1 40510067 YRAUEABTJRTBLU-UHFFFAOYSA-N 247.342 1.687 0 40 BDAB CC[C@@H](C)C(=O)NCCCn1cccn1 45901520 JUIDQEMCVCQDDJ-SNVBAGLBSA-N 209.293 1.436 0 40 BDAB O=C(Nc1nc[nH]n1)c1cccnc1Cl 369119 KWQLQUCRXPNBLH-UHFFFAOYSA-N 223.623 1.105 0 40 BDAB CCCN(CC)S(=O)(=O)c1c(C)n[nH]c1C 37095433 HWXQIRZQHDLUMW-UHFFFAOYSA-N 245.348 1.447 0 40 BDAB in-vitro CCn1ccc(=O)n(Cc2cccc(F)c2)c1=O 32788353 WXKOSXIBBDAMJB-UHFFFAOYSA-N 248.257 1.217 0 40 BDAB O=C(O)COc1ccc(Cl)cc1C(=O)O 1605842 WXOXOMZXUQKTBM-UHFFFAOYSA-N 230.603 1.502 0 40 BDAB O=C(NCCN1CCCCC1)c1ccccc1 3123553 OUFLMJIRUDJZFT-UHFFFAOYSA-N 232.327 1.902 0 40 BDAB COc1ccc2[nH]cc(C(=O)CN(C)C)c2c1 485623 LPMKRELFHFSDTK-UHFFFAOYSA-N 232.283 1.921 0 40 BDAB biogenic C[C@@]1(C2CC2)NC(=O)N(Cc2ccccc2)C1=O 32910674 LLNPJSKVGUVOMV-AWEZNQCLSA-N 244.294 1.907 0 40 BDAB C[n+]1ccccc1/C=C/c1cccc[n+]1C 4823070 AWOBSIKQGSSXST-MDZDMXLPSA-N 212.296 1.506 0 40 BDAB NC(=O)C(C(N)=O)[C@@H]1CCCCc2ccccc21 4991202 OIDZWCSAOJBWNU-LLVKDONJSA-N 246.310 1.083 0 40 BDAB CCCCCNC(=O)C(=O)NCc1cccnc1 6596737 ZMANNJHRJOPFTC-UHFFFAOYSA-N 249.314 1.004 0 40 BDAB CCOCCn1ccnc1-c1cccnc1 96009634 JNSFMCNJYYADHW-UHFFFAOYSA-N 217.272 1.982 0 40 BDAB COc1cc2cc(C(=O)O)c(=O)[nH]c2cc1OC 11956245 GOUXIRZIIJBHEA-UHFFFAOYSA-N 249.222 1.244 0 40 BDAB CCOCCCNC(=O)Cc1ccccc1 59241169 QBZVXNAPKRTDOS-UHFFFAOYSA-N 221.300 1.772 0 40 BDAB COc1cc(Cl)c(OC)c(C(N)=O)c1 57339997 KGYIOMNHSVCAJM-UHFFFAOYSA-N 215.636 1.456 0 40 BDAB CC(=O)NCC(=O)Nc1ccc(Cl)cc1 46869486 RDTXQQUUCOSLQF-UHFFFAOYSA-N 226.663 1.415 0 40 BDAB Cn1cc(CNc2ccc(F)cc2F)nn1 54858645 PLHPLWTTWUGABF-UHFFFAOYSA-N 224.214 1.705 0 40 BDAB Cc1nnc(NC(=O)NC[C@@H]2CCOC2)s1 43407108 XUOJHZVCIHEUMU-ZETCQYMHSA-N 242.304 1.005 0 40 BDAB NC(=O)CN(Cc1ccccc1)C1CC1 25118443 FDZWINPNXUXQGK-UHFFFAOYSA-N 204.273 1.136 0 40 BDAB O=C(O)COc1cccc(CNC2CC2)c1 62717073 VZZDKUFPMVGNHQ-UHFFFAOYSA-N 221.256 1.402 0 40 BDAB CCc1nnsc1C(=O)N(C)[C@@H](C)COC 59313754 KPUZQMHANZREFW-ZETCQYMHSA-N 243.332 1.207 0 40 BDAB NC(=O)c1ccc(CSCCC(=O)O)cc1 12817523 BLTPGTXJDMYLSC-UHFFFAOYSA-N 239.296 1.493 0 40 BDAB NC(=O)c1ccc(NC(=O)c2ccccn2)cc1 3454872 IOERMSLALXGSGM-UHFFFAOYSA-N 241.250 1.433 0 40 BDAB CC(=O)c1ccccc1NCC(=O)NC1CC1 9218517 XHOPIXHVCRDSPP-UHFFFAOYSA-N 232.283 1.580 0 40 BDAB CCCCN1CCCC[C@H]1CNCCC(=O)O 69808039 HALRDFSMVPJLBM-LBPRGKRZSA-N 242.363 1.705 0 40 BDAB Cc1cc(C)c(S(=O)(=O)C(C)C)c(=O)[nH]1 13597039 IIJXBDLZLHZAQC-UHFFFAOYSA-N 229.301 1.174 0 40 BDAB OCc1ccc(-c2cncc(O)c2)cc1 65337758 VXHOOQKUVRPSMY-UHFFFAOYSA-N 201.225 1.947 0 40 BDAB COc1ccc(C)cc1NC(=O)/C=C\C(=O)O 4499077 SDPZPTWZENTROE-WAYWQWQTSA-N 235.239 1.583 0 40 BDAB Clc1snnc1CN1CCOCC1 20223865 PTFMLOCDFPJQDW-UHFFFAOYSA-N 219.697 1.024 0 40 BDAB C[C@@H](N)[C@@H](c1ccccc1)N1CCOCC1 19362062 KPUFYSBGJJQBJI-YPMHNXCESA-N 220.316 1.407 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)N1CCCC1)C(=O)OC 15989642 HYPMZNNOHDVJTD-NXEZZACHSA-N 242.319 1.380 0 40 BDAB CCNC(=O)c1ccc(F)c(F)c1F 16624773 XAEIMVWLTDXKIM-UHFFFAOYSA-N 203.163 1.854 0 40 BDAB COC(=O)CCC(=O)N1CCCC[C@H]1C 69352056 UGAXJDLDPDUASP-SECBINFHSA-N 213.277 1.341 0 40 BDAB COC(=O)C[C@@H](C)NC(=O)c1ccc(C)o1 71809901 YCKUTUDRKXSURU-SSDOTTSWSA-N 225.244 1.269 0 40 BDAB Cc1cccc(N2CC[C@H](C)[C@H](O)C2)n1 97163410 ZMLYNIIAMGIMGN-GXSJLCMTSA-N 206.289 1.597 0 40 BDAB Cc1cnc([C@@H](C)NCC2OCCO2)s1 97112417 WETODDFLRLTNET-MRVPVSSYSA-N 228.317 1.475 0 40 BDAB Cc1ccnc(NC(=O)NCC[C@@H](C)O)c1 97107533 ZORPIOACKBVZAJ-SECBINFHSA-N 223.276 1.282 0 40 BDAB C[C@H](CCN[C@@H]1CCCSC1)[S@](C)=O 97370927 SFZPLFHIPZQDPK-GPCCPHFNSA-N 235.418 1.629 0 40 BDAB CC(C)COC[C@H](C)NC(=O)NC1CC1 84544405 ISUMHDGBGJNIIC-VIFPVBQESA-N 214.309 1.509 0 40 BDAB Cc1[nH]ccc1C(=O)N1CCC[C@H]1C[C@@H](C)O 95434721 ITDOXDCYDVYHTH-KOLCDFICSA-N 236.315 1.699 0 40 BDAB O=C(Nc1nccn(C2CC2)c1=O)C1CCCC1 95994067 KQNMVEVSVLUXTM-UHFFFAOYSA-N 247.298 1.707 0 40 BDAB COc1cc(CN2CC[C@@H](O)C2)cc(OC)c1 95982443 HJKCPDDULJORHC-LLVKDONJSA-N 237.299 1.270 0 40 BDAB O=S(=O)(Nc1ccc(F)c(F)c1)C1CC1 42381983 MIUPYESHYDVTFM-UHFFFAOYSA-N 233.239 1.869 0 40 BDAB CCOC(=O)c1ccc(N)c2c1OCCO2 33358849 HLKRRQKWCIYCOW-UHFFFAOYSA-N 223.228 1.217 0 40 BDAB Cc1ccnc(NC(=O)Cn2cccn2)c1 32893588 ZBOPGDZSSJRODE-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB Nc1nc(N2CCCC2)nc2ccccc12 39186394 BFBWSKPZBJDKHM-UHFFFAOYSA-N 214.272 1.812 0 40 BDAB CNc1ncccc1[C@@H]1CCCCN1C=O 72212568 IKUIHEBCJCQYQH-NSHDSACASA-N 219.288 1.807 0 40 BDAB CCN(CC)c1nc(C)cc(C(=O)NC2CC2)n1 72240395 BEUVEWQVGPSDLX-UHFFFAOYSA-N 248.330 1.523 0 40 BDAB Cc1noc(C)c1Cn1ccc([C@H](C)O)n1 185464956 ZLEMMTPVLYCBRS-QMMMGPOBSA-N 221.260 1.590 0 40 BDAB CCOc1cccc([C@@H]2CN(C)C[C@@H]2C(=O)O)c1 217666190 BHWYOVSUOAGRSV-STQMWFEESA-N 249.310 1.815 0 40 BDAB COC(=O)C[C@H](C)NCc1ccccc1OC 35747735 LAHPMPRIVRYSJO-JTQLQIEISA-N 237.299 1.736 0 40 BDAB C[C@@H](O)c1ncncc1Br 68675323 FWOKSWPFYIERSD-SCSAIBSYSA-N 203.039 1.292 0 40 BDAB COCCN1CC(c2n[nH]c3ncccc23)C1 72381568 HCWTZVMUGZGQMN-UHFFFAOYSA-N 232.287 1.004 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccccn1 32941800 QMOFQWFOZQZFSE-VHSXEESVSA-N 247.298 1.182 0 40 BDAB c1cnc(N2CCC(c3cc[nH]n3)CC2)nc1 72357226 SSDHDWFYZXZZFL-UHFFFAOYSA-N 229.287 1.584 0 40 BDAB Cc1c(-c2ccc3c(c2)OCCO3)n[nH]c1N 36935996 JXFJJXHNBSKXIK-UHFFFAOYSA-N 231.255 1.739 0 40 BDAB C[C@H]1N[C@H](C(F)(F)F)CC[C@@H]1C(=O)O 217521798 ZSEDKQDGIQFIOP-SRQIZXRXSA-N 211.183 1.390 0 40 BDAB CC(C)(C)OC(=O)Nc1cnn(CCO)c1 72209874 PEBBULHPHNQAMG-UHFFFAOYSA-N 227.264 1.222 0 40 BDAB CC(=O)N1CCC(c2cnccn2)CC1 72187672 XRLMKPXWRSRNGJ-UHFFFAOYSA-N 205.261 1.203 0 40 BDAB COC(=O)c1ccc(Cn2cnnc2)cc1 70461761 KXHNYSPBOUUGIQ-UHFFFAOYSA-N 217.228 1.113 0 40 BDAB CC(C)Nc1nc(C2CC2)ncc1C(=O)O 49469449 QQIGGJDEIXVJBN-UHFFFAOYSA-N 221.260 1.873 0 40 BDAB COCc1cc(C(=O)NC2CC2)ccc1OC 224393613 NRYRSCHKYJKXSX-UHFFFAOYSA-N 235.283 1.734 0 40 BDAB O=C(O)CN1CCC[C@H](C(F)(F)F)C1 82413857 SRTWQWSKCXLYBS-LURJTMIESA-N 211.183 1.345 0 40 BDAB CN1CCC[C@H](C(=O)N(C)Cc2ccccc2)C1 82306431 WIVOJBVVEWEYMI-AWEZNQCLSA-N 246.354 1.987 0 40 BDAB Cc1ccc(C(=O)O)c(OC[C@H]2CCCO2)n1 42784247 LUBBBUOKBZZLOO-SECBINFHSA-N 237.255 1.646 0 40 BDAB CC[C@@H](C)C(=O)NC[C@@H](C)CC1(C)OCCO1 96418652 DKAQSQLVARVJJG-WDEREUQCSA-N 243.347 1.938 0 40 BDAB CC[C@@H]([C@@H](N)c1ccc(N)cc1)S(C)(=O)=O 96524873 NIIKBCYRVRSINP-QWRGUYRKSA-N 242.344 1.092 0 40 BDAB CCOCC(=O)NC[C@@]1(C)CCCC[C@@H]1O 96450819 VRXZKJVXSQKLNW-CMPLNLGQSA-N 229.320 1.080 0 40 BDAB NC(=O)c1ccc2c(c1)OC(F)(F)O2 91362360 WGGWGRFTWDRLRP-UHFFFAOYSA-N 201.128 1.107 0 40 BDAB CSCC(=O)N1CCC[C@@](C)(F)C1 334634181 JDCNXSMOWIHDTC-SECBINFHSA-N 205.298 1.700 0 40 BDAB CCn1nc(N)cc1C(=O)NC1CCCC1 258173489 RUHTYBATZMCMOM-UHFFFAOYSA-N 222.292 1.158 0 40 BDAB O=C(c1c[nH]cn1)N1CCC[C@@H]1c1cnccn1 257264053 LSSNQWOCVPVCSB-LLVKDONJSA-N 243.270 1.177 0 40 BDAB O=c1cc(CO)occ1Oc1ccccn1 256050297 DNMPRLAYCXNIGF-UHFFFAOYSA-N 219.196 1.319 0 40 BDAB O[C@H]1CCN(Cc2ccccn2)C[C@@]12CCCO2 257224174 FAPKWYUGAQBYKQ-KBPBESRZSA-N 248.326 1.197 0 40 BDAB CCCCCNC(=O)c1nc(C)ns1 96098478 YKNWOGCSASFVHL-UHFFFAOYSA-N 213.306 1.767 0 40 BDAB NCCc1ccc(OCCN2CCCC2)cc1 11801136 OSURFVDXQNXRKP-UHFFFAOYSA-N 234.343 1.662 0 40 BDAB in-vitro CCN(CC)CC[C@@H]1CN(C)Cc2ccnn21 585112266 MGUDGYAHPGLCLO-CYBMUJFWSA-N 236.363 1.602 0 40 BDAB COC(=O)C1(C)C[C@](C)(CO)C[C@@](C)(CO)C1 675030027 IKBCWCCEOWUUKL-VXGBXAGGSA-N 244.331 1.347 0 40 BDAB Cc1ccc(N(C)C(=O)c2cnnn2C)c(F)c1 841324698 BAZJTNAFTCLCJF-UHFFFAOYSA-N 248.261 1.539 0 40 BDAB Cc1cccc2ncc(O)c(C(=O)O)c12 685937165 MCIBJIVXOUIHLD-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB CC(C)[C@H](C)NCC(C)(C)S(C)(=O)=O 86503747 WMXQLLWQVLIDMP-VIFPVBQESA-N 221.366 1.444 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H](N)C2)c1C 41028134 WHCYOBMPMHFAFD-GFCCVEGCSA-N 232.327 1.867 0 40 BDAB CNC(=O)c1cnc(Cl)cc1Cl 149649063 DMDAOQLUHOAYAP-UHFFFAOYSA-N 205.044 1.748 0 40 BDAB COc1ccccc1C(=O)N1CCCNCC1 19679947 KUZKJSCFVYVXTI-UHFFFAOYSA-N 234.299 1.131 0 40 BDAB COC(=O)CC(OC)(OC)C(F)(F)F 2526247 FVEATRVNFOHWGC-UHFFFAOYSA-N 216.155 1.101 0 40 BDAB Cc1ccoc1C(=O)N[C@H](C)Cn1cccn1 31395872 BSEOXQHZUQPESZ-SNVBAGLBSA-N 233.271 1.603 0 40 BDAB O=C(O)Cc1cnc(C(F)(F)F)nc1 40546802 AGKOJQWAXPSWRJ-UHFFFAOYSA-N 206.123 1.123 0 40 BDAB in-vitro O=C1CCC2(CCN(Cc3ccncc3)CC2)N1 96227997 AWBCWUCMKQJOFZ-UHFFFAOYSA-N 245.326 1.326 0 40 BDAB Cc1ccnc(N2C[C@H]3CCC[C@]3(CO)C2)n1 1888843686 SKLVYTNACYHRKL-DGCLKSJQSA-N 233.315 1.384 0 40 BDAB Cc1cc(C(=O)N[C@H]2COC[C@@H]2F)c(C)o1 585298933 TXWOVTZKZMWGHN-UWVGGRQHSA-N 227.235 1.363 0 40 BDAB N[C@]1(C(=O)O)Cc2ccc(Cl)cc2C1 45228523 HBEFHUVCZDCVQM-SNVBAGLBSA-N 211.648 1.221 0 40 BDAB C[C@H](NC1CC1)C(=O)N1CCCCCC1 20315338 UJINLSYBFFPJRI-JTQLQIEISA-N 210.321 1.530 0 40 BDAB CN(C)C[C@@H]1C(=O)[C@H]2C[C@H]1[C@H]1CCC[C@H]21 100718679 NGVULNLBXHSZGF-HTFCKZLJSA-N 207.317 1.799 0 40 BDAB COC(=O)C1=C(C)N(CC(C)C)C(=O)C1 186647 HHJKFUTVFYWCLO-UHFFFAOYSA-N 211.261 1.322 0 40 BDAB aggregator COC(=O)c1ccc(Cl)c(NN)c1 1601761 DSGSWTTVLFYPEL-UHFFFAOYSA-N 200.625 1.412 0 40 BDAB CCCC[C@@H]1S[C@H](C)C(=O)NC1=O 1751642 HQDBKHMZQDGUTQ-RQJHMYQMSA-N 201.291 1.323 0 40 BDAB O=C(NC1CCC(O)CC1)[C@@H]1C[C@H]2C=C[C@H]1C2 102038340 DZWAQSQJZQTQPI-YJEBHAJESA-N 235.327 1.618 0 40 BDAB CCN1C(=O)N/C(=C/c2ccc(C#N)cc2)C1=O 6951582 OSMAAEJKIHQROA-YRNVUSSQSA-N 241.250 1.471 0 40 BDAB C[C@H](NC[C@@H]1CCCCO1)[C@H](C)n1cccn1 69818183 BSMBSVRSKVHRJM-AVGNSLFASA-N 237.347 1.991 0 40 BDAB COc1cc2[nH]c3c(=O)[nH]cnc3c2cc1OC 486991 GPUSTTBPZCBZHQ-UHFFFAOYSA-N 245.238 1.422 0 40 BDAB biogenic CCN(CC)CC(=O)Nc1ccccc1N 8703581 ASORMRDZMVFUHL-UHFFFAOYSA-N 221.304 1.549 0 40 BDAB CCOC(=O)Cc1cc(=O)c2cc(C)ccc2[nH]1 8627485 YWWMZSRZFSETLR-UHFFFAOYSA-N 245.278 1.942 0 40 BDAB C[C@H](C(=O)c1cccc(Cl)c1)S(C)(=O)=O 54929905 XMAGQLNYPZXPCW-SSDOTTSWSA-N 246.715 1.956 0 40 BDAB CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@H]1CC(=O)O2 100641966 UCNVHUDEDNIHNJ-LNLATYFQSA-N 212.289 1.879 0 40 BDAB COc1cc(C=O)ccc1OCc1nc(C)no1 20254003 UZXOIKKZUBNBCP-UHFFFAOYSA-N 248.238 1.778 0 40 BDAB Cc1ccc(C(=O)N(C)[C@H]2CCNC2)cc1C 37539618 VSYVKVNFCRYZSP-ZDUSSCGKSA-N 232.327 1.737 0 40 BDAB CC(C)CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 864319 NJDLTLNVUIGTNW-ZJUUUORDSA-N 227.304 1.650 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)O 23361631 CPXYMNCKGGTMDY-GFCCVEGCSA-N 248.326 1.277 0 40 BDAB in-vitro COC(=O)c1cnc(-c2cccnc2)nc1Cl 58044745 WEKYLPXLXQAGAL-UHFFFAOYSA-N 249.657 1.979 0 40 BDAB Cn1ncc2c(N3C[C@H]4CC[C@H]3C4)ncnc21 106570967 PGUSNESAFQCFDK-IUCAKERBSA-N 229.287 1.352 0 40 BDAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)C1CC1 3238357 ZTJNRFCJINHBSK-UWVGGRQHSA-N 239.315 1.729 0 40 BDAB Cc1cc(NC(=O)NCC[C@H]2CCCO2)no1 25236639 SHSOHYKGKOUNMI-SECBINFHSA-N 239.275 1.674 0 40 BDAB CCOC(=O)c1nc(N)sc1C(C)=O 59179671 ZZARVSLBSAFZNC-UHFFFAOYSA-N 214.246 1.105 0 40 BDAB O=c1[nH]nc2c(Oc3ccc(F)cc3)nccn12 57352307 GLCRXAWCHMTWAZ-UHFFFAOYSA-N 246.201 1.349 0 40 BDAB NC[C@@]1(CO)C[C@H]1c1ccc(F)cc1F 62713694 ABOJKCPQWAENOQ-GXSJLCMTSA-N 213.227 1.390 0 40 BDAB CCCCC(=O)N1CCC(C(=O)O)CC1 11566519 JXAMEVSHGSQVMQ-UHFFFAOYSA-N 213.277 1.500 0 40 BDAB CCOc1ccccc1C(=O)N1CCC(O)CC1 12973432 NEKHKQLYOAKMEB-UHFFFAOYSA-N 249.310 1.682 0 40 BDAB COc1c(C)cnc(COC(C)=O)c1C 12958705 OKIMSBLHXKXTTE-UHFFFAOYSA-N 209.245 1.770 0 40 BDAB CCOC(=O)CC(=O)C(C)(C)C(=O)OCC 3861643 KAMXUPAAAGYEDK-UHFFFAOYSA-N 230.260 1.098 0 40 BDAB O=C(CC1(C(=O)O)CCCCC1)NC1CC1 4207361 SYNZANFTXWYQOQ-UHFFFAOYSA-N 225.288 1.690 0 40 BDAB in-vitro COCCNC(=O)c1ccccc1OC(F)F 39975541 NUWGUZUYHWDXII-UHFFFAOYSA-N 245.225 1.664 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@@](C)(C(=O)O)C1 66327975 SQAMEQQMXRHVTC-LLVKDONJSA-N 245.275 1.097 0 40 BDAB in-vitro CCNC(=O)[C@H](C)Sc1nncs1 7180576 GRJIREPHFVELGW-YFKPBYRVSA-N 217.319 1.155 0 40 BDAB CC(=O)c1c(O)nc2ccccc2c1C(=O)O 8817308 YZLDZYNOJQCZIP-UHFFFAOYSA-N 231.207 1.841 0 40 BDAB biogenic COc1ccc2[nH]c(=O)c(CNC3CC3)cc2c1 84071851 KPNXMXNJPMDMIB-UHFFFAOYSA-N 244.294 1.789 0 40 BDAB CCCCNC(=O)CSc1ncc[nH]1 79006363 ISDMUIBCQSTUJB-UHFFFAOYSA-N 213.306 1.418 0 40 BDAB Cc1cccc(N2CCC[C@@H](CCC(N)=O)C2)n1 97096598 MJVRDIOJASUIIO-LBPRGKRZSA-N 247.342 1.872 0 40 BDAB CCN(C)C(C)(C)C(=O)Nc1ncccc1O 97085061 RFGSSRHQXFWKPS-UHFFFAOYSA-N 237.303 1.456 0 40 BDAB CCC[C@@](C)(CO)NC(=O)Nc1cc(C)on1 72288983 VLXGODQPKRJZSD-NSHDSACASA-N 241.291 1.656 0 40 BDAB C[C@@H](Oc1cccnc1)C(=O)Nc1cnccn1 97379889 MYDZNZJMQCQZTH-SECBINFHSA-N 244.254 1.278 0 40 BDAB O=C(O[C@@H]1CCOC1)[C@H]1CCCc2[nH]ncc21 95411659 MIRUMTMIZMOPLK-BDAKNGLRSA-N 236.271 1.162 0 40 BDAB CN1C(=O)CC[C@H]1c1cnccc1CCC(=O)O 95743111 MJLOIRNHTZEBKG-NSHDSACASA-N 248.282 1.392 0 40 BDAB NC(=O)[C@@H]1CCCN(c2ccccc2)C1 95830482 WWKZWKKEYNZSQL-SNVBAGLBSA-N 204.273 1.388 0 40 BDAB in-vitro CCN(CC)C(=O)COc1cccc(CN)c1 22141012 JHQLLOSIWCAVDC-UHFFFAOYSA-N 236.315 1.393 0 40 BDAB CC(C)c1nccc(N2CC(N(C)C)C2)n1 95986696 GAWWEGRMGDOLDX-UHFFFAOYSA-N 220.320 1.350 0 40 BDAB Cc1noc(NCc2csc(C)n2)n1 95990339 QRRRARKADHDBCX-UHFFFAOYSA-N 210.262 1.755 0 40 BDAB CCc1noc(-c2sc(N)nc2CC)n1 22121385 VOIQLYWUELDXHC-UHFFFAOYSA-N 224.289 1.900 0 40 BDAB Cc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1 20272129 MLRCDIOQNCXVEX-UHFFFAOYSA-N 230.223 1.691 0 40 BDAB OC1(c2cccc3cnccc23)CCNCC1 61123451 BVCCBNRYICMUQQ-UHFFFAOYSA-N 228.295 1.806 0 40 BDAB O=C(NC(=S)c1cccnc1)N1CCCC1 408731717 MRAGBBJIEQZUSU-UHFFFAOYSA-N 235.312 1.563 0 40 BDAB COC(=O)[C@H](C)CN[C@@H]1CCCC[C@@H]1C 35133351 BKFQOFXANZLMRR-HBNTYKKESA-N 213.321 1.964 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC=C(C(=O)O)C1 71289199 ZHFQKTKVKQBVQF-MRVPVSSYSA-N 227.260 1.685 0 40 BDAB Cc1ccc(F)cc1CN1CC[C@H](O)C1 38538992 UZHDRWCLLDGXLC-LBPRGKRZSA-N 209.264 1.701 0 40 BDAB OCCCOCCCN1CCCCC1 38342423 SDNTUTORVOONKH-UHFFFAOYSA-N 201.310 1.261 0 40 BDAB in-vitro Cc1cc(NC(=O)CN)n(-c2ccccc2)n1 72220465 HIJMDJZQGXPXIC-UHFFFAOYSA-N 230.271 1.078 0 40 BDAB NC(=O)[C@@]1(CCCc2cccnc2)CCCN1 72343787 CAMMWAXREIWRSP-CYBMUJFWSA-N 233.315 1.012 0 40 BDAB NCC1CCN(c2cc(NC3CC3)ncn2)CC1 79439564 OMXNCOHTXWWCLB-UHFFFAOYSA-N 247.346 1.226 0 40 BDAB COC(=O)CCc1ccc2[nH]c(S)nc2c1 217767243 HJFCMZCZNYRJPP-UHFFFAOYSA-N 236.296 1.957 0 40 BDAB CC(=O)N1CC[C@@H](c2cc(=O)cc(C)[nH]2)C1 72383193 DGXXLEUDQLDIPF-SNVBAGLBSA-N 220.272 1.019 0 40 BDAB Sc1nnc2ccc(-c3cccnc3)nn12 61966056 HOWAQXXJPIJISO-UHFFFAOYSA-N 229.268 1.475 0 40 BDAB c1cn(-c2cncc([C@@H]3CCCNC3)n2)cn1 72355916 OFTWBRDKVJUEKZ-SNVBAGLBSA-N 229.287 1.129 0 40 BDAB COC[C@H]1CN(C(=O)C2CC=CC2)C[C@@H](C)O1 188498133 SMHZCIWLOHZMDQ-ZYHUDNBSSA-N 239.315 1.215 0 40 BDAB CNc1cc(C)c([C@H]2CCCN2C=O)cn1 72219028 FDQFYMWZRDKOLC-LLVKDONJSA-N 219.288 1.725 0 40 BDAB O=C1C[C@H](CO)CN1Cc1ccc(Cl)cc1 11893259 XLRFDEUQZCGNSE-JTQLQIEISA-N 239.702 1.681 0 40 BDAB CCOC(=O)c1cc(N2CCCC2)on1 225007033 ZBGKGRZXAIXEAY-UHFFFAOYSA-N 210.233 1.452 0 40 BDAB O=C(O)c1cnnc(N2CCCCC2)c1 225737427 IXBCMBDJGHNKOZ-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB CSc1nnc(CO)n1-c1cccc(F)c1 96530456 YSPPXNZJXFJPOM-UHFFFAOYSA-N 239.275 1.621 0 40 BDAB O=C(NC[C@H]1Cn2ccnc2CO1)C1CCCC1 96296233 BKHLCFWKDHYZED-NSHDSACASA-N 249.314 1.088 0 40 BDAB biogenic,in-vitro N[C@@H]1CCc2c1cnn2CC(F)(F)F 95098081 WAWYHVODEFZHEW-ZCFIWIBFSA-N 205.183 1.391 0 40 BDAB CN(C)c1cc(Br)ncn1 95709443 UKPGIRUNMNOEEW-UHFFFAOYSA-N 202.055 1.305 0 40 BDAB FC(F)(F)c1nc2ccncc2n1C[C@H]1CO1 95096479 XCNHKJZEIIXWOZ-LURJTMIESA-N 243.188 1.849 0 40 BDAB c1csc(CN2CC[C@H]3CNCC[C@@H]32)n1 96249223 QJEQDJYDJNMIBW-UWVGGRQHSA-N 223.345 1.327 0 40 BDAB CNC(=O)[C@H]1CCCN1Cc1ccc(C)s1 92097571 AEXUKIBVWKYXPW-LLVKDONJSA-N 238.356 1.767 0 40 BDAB Cc1cc(O)c(C(=O)O)c(=O)n1Cc1ccco1 95094157 PXTAXQAYMSTYFE-UHFFFAOYSA-N 249.222 1.202 0 40 BDAB CCC1(CC)CN(C(=O)c2cccnn2)C1 529427013 UDASQPZYVVCTJX-UHFFFAOYSA-N 219.288 1.739 0 40 BDAB CO[C@H]1C[C@@H]2CN(C(=O)c3cnco3)C[C@@H]2C1 257265390 LYLRURLJKXBKFO-MYJAWHEDSA-N 236.271 1.172 0 40 BDAB COC(=O)[C@@H]1C=CN(C(=O)OC(C)(C)C)C1 260829394 WPMMPGBIXMDFTO-MRVPVSSYSA-N 227.260 1.540 0 40 BDAB O=C1COC[C@H](c2ccccc2Cl)N1 238503905 MMTIYVTYCVFKSK-SECBINFHSA-N 211.648 1.528 0 40 BDAB Cn1nccc1C(=O)N1CCC(CF)CC1 575604133 REDDTHYSBUEKMS-UHFFFAOYSA-N 225.267 1.242 0 40 BDAB Nc1nc2cc(Br)cnc2o1 71485417 YSTTTYIGADERHD-UHFFFAOYSA-N 214.022 1.568 0 40 BDAB in-vitro COCCNC(=O)c1cc(F)ccc1F 28210748 QNPPGJFLXKSDFO-UHFFFAOYSA-N 215.199 1.341 0 40 BDAB Cc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1C 82611680 MVZDYDDJRRIYQQ-LBPRGKRZSA-N 247.294 1.737 0 40 BDAB Cc1cc(N)c(Br)nc1F 71863932 OYFQCXQGEHJXSE-UHFFFAOYSA-N 205.030 1.874 0 40 BDAB CN1CCO[C@@H](COc2ccc(Cl)cn2)C1 1225274496 DMBGVPITFOMCOC-SNVBAGLBSA-N 242.706 1.444 0 40 BDAB Cc1ccnc(N[C@H]2CC[C@H](O)CC2)n1 100173997 RMOOUCPYZNJDEZ-AOOOYVTPSA-N 207.277 1.500 0 40 BDAB C[C@H]1CNC[C@@H](NC(=O)OCc2ccccc2)C1 214852749 GYXWATNYCRQYFI-YPMHNXCESA-N 248.326 1.911 0 40 BDAB COC(=O)CCNC(=O)c1cccc(C)c1 7991022 RRSMQARXYAAMDD-UHFFFAOYSA-N 221.256 1.288 0 40 BDAB CC(=O)O[C@@H]1CC[C@H](c2cccnc2)N1N=O 5138057 CPPDSVYFZZCUAX-GHMZBOCLSA-N 235.243 1.789 0 40 BDAB in-vitro CCOC(=O)[C@@H](C(C)=O)C1SCCCS1 5460082 MDFLCXIZKBZTMA-MRVPVSSYSA-N 248.369 1.951 0 40 BDAB FC(F)(F)c1cc([C@@H]2CCCNC2)ncn1 19686446 PERIPUXXPQZDLH-SSDOTTSWSA-N 231.221 1.962 0 40 BDAB COc1ccc([C@@H](C)NN)c(OC)c1OC 161802789 RTDGOBNIODRTGE-SSDOTTSWSA-N 226.276 1.237 0 40 BDAB O=C(O)[C@@H]1CN(c2cnccn2)CC12CCC2 575608942 QCHMQBQAAFIXMB-VIFPVBQESA-N 233.271 1.168 0 40 BDAB C[C@@H]1COCCN1C(=O)c1ccnc(Cl)c1 35236922 YRZPZULLAVKPJO-MRVPVSSYSA-N 240.690 1.596 0 40 BDAB Cc1ccc(C(=O)OCC(=O)N(C)C)s1 8924281 OILBMWKJOALGAZ-UHFFFAOYSA-N 227.285 1.302 0 40 BDAB CCS(=O)(=O)Nc1nc2c(s1)CCCC2 14221830 DDJKISWMTVZJFK-UHFFFAOYSA-N 246.357 1.784 0 40 BDAB c1cnn(C2CN(CC3CCCC3)C2)c1 71879034 BWXQHONKNDRDJG-UHFFFAOYSA-N 205.305 1.930 0 40 BDAB Cc1noc(CN2CC[C@@H](c3ccccn3)C2)n1 799197276 VKPQDMBEDGZWGZ-LLVKDONJSA-N 244.298 1.763 0 40 BDAB Cn1cc(Cl)c(C(=O)n2cc(Cl)cn2)n1 303525 NEPPKAIJHHCQBT-UHFFFAOYSA-N 245.069 1.612 0 40 BDAB O=C(O)c1csc(NC[C@H]2CCCO2)n1 45951698 CBLFWBWIRRPFGZ-ZCFIWIBFSA-N 228.273 1.432 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCOC2=O)cc1 345832 UTDXKDYDDZWAPF-JTQLQIEISA-N 235.239 1.197 0 40 BDAB CCN(CC)C(=O)c1cccc2c1OCO2 1607844 DRXFRMCCSGMTRB-UHFFFAOYSA-N 221.256 1.897 0 40 BDAB CC(=O)CC(=O)Oc1ccccc1OC(C)=O 1678605 WASLSZWTCCMWBI-UHFFFAOYSA-N 236.223 1.496 0 40 BDAB CN(C)CCCNC[C@H]1OCCc2ccccc21 1782882 GKNOBYQJWCVNOG-OAHLLOKOSA-N 248.370 1.842 0 40 BDAB CC(C)(C)c1ccc([C@@H]2C(=O)NC(=O)C2=O)cc1 1760315 TXXBFWJWCVQIHU-JTQLQIEISA-N 245.278 1.293 0 40 BDAB CC[C@@H](C)NC(=O)c1cnc2ccccn2c1=O 32899901 UCZVEDNXLBLCTI-SECBINFHSA-N 245.282 1.223 0 40 BDAB CCOC(=O)c1[nH]c2cc3c(cc2c1N)OCO3 488622 KWNIRQADTJXGGN-UHFFFAOYSA-N 248.238 1.656 0 40 BDAB biogenic CN(Cc1ccccc1F)C(=O)[C@H]1CCCN1 32903870 KRVRDTXHQFGXDX-GFCCVEGCSA-N 236.290 1.536 0 40 BDAB Cc1cc(S(=O)(=O)n2ccnc2)ccc1F 10233825 CEWFNBKKIWNHAA-UHFFFAOYSA-N 240.259 1.568 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2C[C@H]1CN2 100232538 SFFOUMARWDXTDD-NEPJUHHUSA-N 232.283 1.369 0 40 BDAB CC1=C(CCO)C(=O)Nc2ccccc2N1 53944143 WBUXCFWMTSTEEE-UHFFFAOYSA-N 218.256 1.707 0 40 BDAB CNC(=O)CC1CCN(c2ccnc(C)n2)CC1 80613002 SHIYMSWYUBAXJU-UHFFFAOYSA-N 248.330 1.138 0 40 BDAB CCc1ccc(CCC(=O)Nc2nc[nH]n2)cc1 23142241 ZWWOCVFKHYDFML-UHFFFAOYSA-N 244.298 1.938 0 40 BDAB Cc1cnc(N)c(O)c1Br 21981837 PIBDSARCRYMJRB-UHFFFAOYSA-N 203.039 1.440 0 40 BDAB NS(=O)(=O)[C@@H]1CCCc2ccccc21 50350203 SRYALXBZLHTHHG-SNVBAGLBSA-N 211.286 1.353 0 40 BDAB CCOC(=O)c1nnn(-c2ccccc2)c1C 1007460 DIRRVXYRKNYGCG-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccc(F)c(F)c1 54369878 HHOREGRWBIKMBN-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB CC(C)(C)OC(=O)c1cnc(C=O)cn1 107267846 RKFKQSYNVJFZNG-UHFFFAOYSA-N 208.217 1.244 0 40 BDAB O=C(O[C@@H]1CCOC1=O)c1cccs1 3256066 LWJRJTVSMUTPLH-ZCFIWIBFSA-N 212.226 1.220 0 40 BDAB COCCN(C)S(=O)(=O)c1ccc(F)cc1 37981758 WYJUDDNKNREPAC-UHFFFAOYSA-N 247.291 1.093 0 40 BDAB CSc1ccccc1C(=O)O[C@@H](C)C(N)=O 3420843 QQKFJCMZKNEKQJ-ZETCQYMHSA-N 239.296 1.439 0 40 BDAB NC(=O)[C@@H]1CCCN1c1ncnc2sccc12 7984513 JZVOAPTYIIWIQS-QMMMGPOBSA-N 248.311 1.145 0 40 BDAB CCO[C@H]1CCCN(c2cc(C)nc(N)n2)C1 49056242 LEVWUPPKHWXWML-JTQLQIEISA-N 236.319 1.373 0 40 BDAB O=C(NCc1cccs1)c1ccc(=O)[nH]c1 13527377 AAAOFFNKMUUGEP-UHFFFAOYSA-N 234.280 1.366 0 40 BDAB CCn1nc(C)cc1NC(=O)c1ccccn1 28305822 SQBNLYCBZDARJZ-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)C(F)(F)F 70267123 BGUIIFNJBBIGTG-ZETCQYMHSA-N 247.220 1.476 0 40 BDAB CN1CCN(Cc2cccc(F)c2F)CC1 65564230 IWIPGNYFUSEYRJ-UHFFFAOYSA-N 226.270 1.712 0 40 BDAB COC(=O)[C@@H](C)CP(=O)(OC)OC 6437251 QSPKRLCEDDVQBT-LURJTMIESA-N 210.166 1.281 0 40 BDAB Cc1nc2cc3[nH]c(=O)[nH]c3cc2nc1C 18093480 IBRFLVYXXLVBRO-UHFFFAOYSA-N 214.228 1.416 0 40 BDAB O=C(O)Cc1ccc(N2CCOCC2)cc1 5799386 JCUCSMGLJLRTMT-UHFFFAOYSA-N 221.256 1.150 0 40 BDAB in-vitro Cc1ccc(NC(=O)NCC(C)C)cc1C(N)=O 67311922 HSKNYYJNSZTLNA-UHFFFAOYSA-N 249.314 1.871 0 40 BDAB Cc1cnn([C@H](C)[C@@H](C)N[C@@H]2CCOC2=O)c1 69491859 GZGXKOGLFZPGNI-GMTAPVOTSA-N 237.303 1.046 0 40 BDAB COc1cccc(N2C(=O)[C@@H](C)NC2=S)c1 15569289 AVPKOICQMKYKGZ-SSDOTTSWSA-N 236.296 1.305 0 40 BDAB C[C@@H](NC(=O)CNC(=O)C1CC1)C(C)(C)C 84139530 STPTXFONAAGXSV-MRVPVSSYSA-N 226.320 1.063 0 40 BDAB O=C(O)[C@@H]1CCCCN1c1nccs1 19255930 DDJJGPGHEHBBFI-ZETCQYMHSA-N 212.274 1.587 0 40 BDAB O=C(O)c1ccc(Nc2nncc(O)n2)cc1 8997302 QTYMACYWBRSZSL-UHFFFAOYSA-N 232.199 1.019 0 40 BDAB C[C@H]1CN(C(=O)C2(C)CCCC2)C[C@H]1N(C)C 78895795 NQEFOSUBWHMUDX-NWDGAFQWSA-N 238.375 1.975 0 40 BDAB COC[C@@H](O)CN1CCCC[C@@H]1C(C)C 71910304 LTOHRHQKQDQRDC-NWDGAFQWSA-N 215.337 1.504 0 40 BDAB OCc1ccc(-c2ncc(F)cn2)cc1 79387234 GIDQHUOIPUAOTD-UHFFFAOYSA-N 204.204 1.775 0 40 BDAB in-vitro Cn1cc(-c2nnc3sc(C4CC4)nn23)cn1 79495384 LYPKZPPGUVHOHO-UHFFFAOYSA-N 246.299 1.464 0 40 BDAB CCC(CC)[C@H](O)CNC(=O)[C@@H]1C[C@@H]1C 84727360 SQDIFCNYAHWSDQ-JMJZKYOTSA-N 213.321 1.556 0 40 BDAB Cc1nc(CCNCc2ccccc2)n[nH]1 95455753 GKRLHJNBAQKCFX-UHFFFAOYSA-N 216.288 1.445 0 40 BDAB NC(=O)c1cc(Cl)nc(Cl)c1N 95635199 JHMASMMEKCAHSH-UHFFFAOYSA-N 206.032 1.070 0 40 BDAB in-vitro O=C(/C=C/c1ccco1)NC1(C(=O)O)CCC1 95967063 KDFTVVGWMAKLNQ-SNAWJCMRSA-N 235.239 1.416 0 40 BDAB O=[S@@](CCn1cccn1)c1cccs1 95971743 WNRLASRORILJJF-CQSZACIVSA-N 226.326 1.752 0 40 BDAB NCc1ccc(C(=O)Nc2ccncc2)cc1 21955535 BEIPZGFAWMRBKW-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB N[C@H]1COC[C@H]1Nc1ccc(Cl)cc1 218678238 NCKCBWMEFGIHAU-VHSXEESVSA-N 212.680 1.478 0 40 BDAB CC(=O)N1CCCC[C@@H]1CN(CCO)C(C)C 79405427 SYJMBZSGIUGZJF-CYBMUJFWSA-N 242.363 1.090 0 40 BDAB Cc1ccc(NC(=O)N[C@@H](C)CO)cc1 32779569 JMQWLILFVOHPND-VIFPVBQESA-N 208.261 1.497 0 40 BDAB Cc1ccccc1OCCn1ccnn1 128024701 ALFDLCVWFAQQDM-UHFFFAOYSA-N 203.245 1.666 0 40 BDAB C[S@](=O)c1nc(Cl)cc(NC2CC2)n1 72194591 QYXYIJYFLYDUHG-CQSZACIVSA-N 231.708 1.442 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(N(C)C)c2)CCO1 32865144 DQFXBZKZFRSCBS-NSHDSACASA-N 248.326 1.614 0 40 BDAB CCn1nc(C)c([C@@H](C)OCCN)c1C 72219915 CTIYBFVTOQMMIK-SNVBAGLBSA-N 211.309 1.556 0 40 BDAB CCOC(=O)C(F)(F)[S@@](=O)c1ccccn1 217577562 DRAFUEFMGAEDFA-INIZCTEOSA-N 249.238 1.345 0 40 BDAB COc1ccc([C@@H]2C[C@H]2CN)cc1OC 41215826 RAUYVYKEMYHHJA-UWVGGRQHSA-N 207.273 1.766 0 40 BDAB c1cc(-c2nnc3n2CCCN3)ccn1 40176389 QCZSQSQDQAEHLT-UHFFFAOYSA-N 201.233 1.156 0 40 BDAB 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O=C(O)[C@@H]1CCNC[C@@H]1c1ccccc1 82930138 IUQCREJDCUZOJB-GHMZBOCLSA-N 205.257 1.464 0 40 BDAB COc1ncc(NC(=O)c2ccco2)cn1 75172074 GVYBWSOGRJOPEG-UHFFFAOYSA-N 219.200 1.331 0 40 BDAB CCn1c(C)cc(CNCCOC)c1C 86592050 REDFFVOXEMAYMG-UHFFFAOYSA-N 210.321 1.861 0 40 BDAB COc1ccc(/C=C2\CCNC2=O)cc1 1653826 PBERPURCNYNNSA-CSKARUKUSA-N 203.241 1.599 0 40 BDAB in-vitro CC(/C=C\c1ccc[n+](C)c1)=C\C(=O)O 5826375 KXUJBQMNBUREKG-UGXDAERVSA-O 204.249 1.555 0 40 BDAB CC(=O)O[C@@H]1CC[C@@H](c2cccnc2)N1N=O 5138058 CPPDSVYFZZCUAX-WDEREUQCSA-N 235.243 1.789 0 40 BDAB in-vitro O=S(=O)(O)C(F)(F)[C@H](F)C(F)(F)F 15442436 DMOBTBZPQXBGRE-PVQJCKRUSA-N 232.101 1.367 0 40 BDAB CC(C)CN1C(=O)N[C@](C)(c2ccncc2)C1=O 19447065 QBWHDLSXSIJEER-CYBMUJFWSA-N 247.298 1.505 0 40 BDAB Nc1ccc2c(c1)N(C(=O)[C@@H]1CCCO1)CC2 19874713 HSSFCCNSULFNKH-LBPRGKRZSA-N 232.283 1.337 0 40 BDAB COC(=O)c1ccnc2c(O)cccc12 167762868 IZPXJPFBMVCGSK-UHFFFAOYSA-N 203.197 1.727 0 40 BDAB O=C(O[C@@H]1CCOC1=O)c1ccccc1 3244856 RAFUEMWOQLTHBM-SECBINFHSA-N 206.197 1.159 0 40 BDAB C[C@@H](NC(=O)CCCc1cccs1)C(=O)O 19397278 ROFRYJKBMABQFF-MRVPVSSYSA-N 241.312 1.660 0 40 BDAB NC[C@H]1CC(=O)N(Cc2ccccc2F)C1 19669322 KTUMIQWZQVQACF-SECBINFHSA-N 222.263 1.133 0 40 BDAB CC(C)(C)OC(=O)NCC1[C@H]2CC[C@H]1CNC2 100132646 GXEHVMYEFNXFKK-UWVGGRQHSA-N 240.347 1.757 0 40 BDAB CC(C)=CCCC1=CC[C@@H]2C(=O)NNC(=O)[C@H]2C1 185874 XNYXRJPOWCVJST-RYUDHWBXSA-N 248.326 1.846 0 40 BDAB C[C@@H](Oc1cccc(N(C)C)c1)C(=O)O 11799772 HTFWKEUSMVWFMZ-MRVPVSSYSA-N 209.245 1.605 0 40 BDAB Cc1ccccc1NC(=O)Nn1cnnc1 372182 JCRHNFLZIAFKOQ-UHFFFAOYSA-N 217.232 1.362 0 40 BDAB Cc1ccccc1C(=O)NC1=NCCS1 304761 OADXJIWNZPDXSQ-UHFFFAOYSA-N 220.297 1.828 0 40 BDAB O[C@H](C[n+]1ccccc1)c1ccc2c(c1)OCO2 1578676 YWYAEKYWZIELQR-GFCCVEGCSA-N 244.270 1.436 0 40 BDAB Cn1c(CC(=O)O)nc2ccc(F)cc21 52124382 VNIIMCWBUWLFPG-UHFFFAOYSA-N 208.192 1.340 0 40 BDAB NCOC(=O)Cc1ccc(Br)cc1 1873095 ODZNEEHDRHCTHC-UHFFFAOYSA-N 244.088 1.451 0 40 BDAB in-vitro CCCCO[C@@H](C)COC[C@H](C)OC[C@@H](C)O 4404563 LMDORHNSEVUFHU-AGIUHOORSA-N 248.363 1.994 0 40 BDAB O=C(CN1CCCCCC1)NC[C@@H]1CCCO1 4968563 NCOSXFCLEZAKOB-LBPRGKRZSA-N 240.347 1.158 0 40 BDAB C[C@H]1CC(=O)N=C(SC(=O)c2ccccc2)N1 6795607 BKBLKMDDKXOOGR-QMMMGPOBSA-N 248.307 1.824 0 40 BDAB COc1ccc2c(c1)[nH]c(=O)c1cccn12 52508784 MBJHTTHLPWXYJN-UHFFFAOYSA-N 214.224 1.789 0 40 BDAB CCN1CC(=O)Nc2cc(C(=O)O)ccc21 21924481 CCICAFZRSLIFAL-UHFFFAOYSA-N 220.228 1.163 0 40 BDAB in-vitro O=C(O)c1ccc(Cc2ccc(C(=O)O)o2)o1 517765 UBLUFCRWIXJFEJ-UHFFFAOYSA-N 236.179 1.860 0 40 BDAB biogenic O=C(O)CCNC(=O)CCC1CCCC1 22221289 MZEYOSBGKBGXLK-UHFFFAOYSA-N 213.277 1.548 0 40 BDAB CCc1ccc(C(=O)NCc2nncn2CC)o1 47021795 KTBADTLCUCDETA-UHFFFAOYSA-N 248.286 1.383 0 40 BDAB CN(C)[C@@H](CNC(=O)C1CC1)c1ccsc1 12348713 HPPCPAXTYBFMEG-NSHDSACASA-N 238.356 1.877 0 40 BDAB CC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 841246 ZPWFIOMVNQYNSD-UHFFFAOYSA-N 248.282 1.117 0 40 BDAB O[C@H]1CCN(Cc2nc(-c3ccccc3)no2)C1 61708856 FQHRNVUXCKTULP-NSHDSACASA-N 245.282 1.303 0 40 BDAB in-vitro Cc1ccccc1C(=O)N[C@@H](C)C(=O)N(C)C 47651654 PFDITZRUZSGUAD-JTQLQIEISA-N 234.299 1.202 0 40 BDAB Cc1cccc(CN2CCNCCC2=O)c1 42784343 BKGWDWLSEWCLGI-UHFFFAOYSA-N 218.300 1.317 0 40 BDAB O=C1CSCC(=O)N1c1cccc(Cl)c1 1388233 REUWRKBUNSZJKF-UHFFFAOYSA-N 241.699 1.946 0 40 BDAB CCOC(=O)c1ccc(-n2ccnc2C)nc1 78325477 PRPNJIXRSGANGH-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB Cc1cc2nn(-c3cccnc3)nc2cc1N 57353844 WMXDARFHWNVVNU-UHFFFAOYSA-N 225.255 1.706 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1 34926429 SOMJPPGYJWKMIA-KXUCPTDWSA-N 239.315 1.602 0 40 BDAB in-vitro Cc1cc(C)c(/C=C2/NC(=O)NC2=O)c(C)c1 29314199 PBMAXIVHIBQZRZ-IZZDOVSWSA-N 230.267 1.792 0 40 BDAB CN(Cc1ccco1)C(=O)[C@H](N)c1ccccc1 35702113 IALVCPXFJLSGPI-CYBMUJFWSA-N 244.294 1.938 0 40 BDAB Cc1cccnc1NC(=O)c1ccc[nH]c1=O 21893591 HJECRSARHLCNBZ-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB CC(C)=CC/C=C1\CC[C@H]2C(=O)NNC(=O)[C@H]2C1 2105824 MZHLVDSULNRDBL-SRXIBPRUSA-N 248.326 1.846 0 40 BDAB biogenic COCCNC(=O)Nc1cc(C)ccc1OC 36179435 HXDZQYSITGNUOY-UHFFFAOYSA-N 238.287 1.772 0 40 BDAB Cc1cc(C)n2nc(CCCN)cc2n1 36378518 IBZAIMSBYLIVRW-UHFFFAOYSA-N 204.277 1.237 0 40 BDAB in-vitro C[C@H]1CCCC[C@H]1NC(=O)CSCC(=O)O 3444811 IUAOYMXHFMJGSV-DTWKUNHWSA-N 245.344 1.499 0 40 BDAB C[C@@H](Oc1ccccc1Cl)C(=O)NC(N)=O 3514909 GWPHKMJWJULEAE-ZCFIWIBFSA-N 242.662 1.302 0 40 BDAB O=C(NC1CC1)C1(c2ccccc2)CC1 13007615 AVBLBNQIZYUWPO-UHFFFAOYSA-N 201.269 1.997 0 40 BDAB O=Cc1cccc(OCCCC(=O)O)c1 13609303 QHLKXVXBJDXSHQ-UHFFFAOYSA-N 208.213 1.743 0 40 BDAB in-vitro O=C1C[S@@](=O)c2ccc(C(F)(F)F)cc2N1 4387590 PGQWOGSSANBDCB-INIZCTEOSA-N 249.213 1.765 0 40 BDAB COc1cccc(CS[C@H](C)C(N)=O)c1 69436786 HZNWYCQDCZMQLJ-MRVPVSSYSA-N 225.313 1.802 0 40 BDAB CC(C)(C)CC(C)(C)NC(=O)[C@@H]1CNC(=O)C1 65412819 ICUCOURYTFPZQL-VIFPVBQESA-N 240.347 1.454 0 40 BDAB CN(C[C@H]1CCCOC1)CC(C)(C)N 82545728 HYGNAMHNQNZXBE-SNVBAGLBSA-N 200.326 1.082 0 40 BDAB CC(=O)NN1CCc2cc3ccc(C)cc3nc21 5307617 IGEJYBPVYQUUID-UHFFFAOYSA-N 241.294 1.957 0 40 BDAB Cc1cc(C(=O)NCc2ccccc2)on1 6738067 ZXIHVOJQQUNOSQ-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB CC(=O)c1c(C)nc2ccc(Cl)nn12 15443536 JSPIKMFTKVEZEB-UHFFFAOYSA-N 209.636 1.894 0 40 BDAB Cc1cc(C(=O)O)ccc1N1C(=O)CCC1=O 22222239 RKNPHEIHSYICKQ-UHFFFAOYSA-N 233.223 1.347 0 40 BDAB Cc1cccc(CC(=O)NCC(C)(C)C(=O)O)c1 97018905 WFJDTUOCDHNMDL-UHFFFAOYSA-N 249.310 1.765 0 40 BDAB O=C(O)/C=C/c1nnc(-c2cccs2)o1 71524117 XTMMSYKGENOFSG-ONEGZZNKSA-N 222.225 1.896 0 40 BDAB CCn1cc(Br)c(CC(=O)O)n1 72209637 QZMZIYUAEBYYGN-UHFFFAOYSA-N 233.065 1.293 0 40 BDAB c1ccc(CN2CC(n3cccn3)C2)cc1 71879082 NVAJDIRWAMKYDK-UHFFFAOYSA-N 213.284 1.940 0 40 BDAB CCc1nc(CCNC(=O)COC)sc1C 71854132 LTMWXMVDMJYLMY-UHFFFAOYSA-N 242.344 1.319 0 40 BDAB O=C(Nc1nnn[nH]1)[C@@H]1CCCc2ccccc21 71911471 KBNPBALUGNGQEP-SNVBAGLBSA-N 243.270 1.258 0 40 BDAB O=C(c1ccc(Cn2cccn2)cc1)N1CCC1 84615275 ZPRBZQVYKAJCNW-UHFFFAOYSA-N 241.294 1.777 0 40 BDAB Cc1cccc(CNC(C)(CO)CO)c1C 95442847 XIDJFBMTXIMDHD-UHFFFAOYSA-N 223.316 1.136 0 40 BDAB Cc1ccc(-c2nnc(Cn3cncn3)o2)cc1 75138572 KPKLAYNLYXHTKU-UHFFFAOYSA-N 241.254 1.685 0 40 BDAB COc1ccc2nc(-c3nccnc3N)[nH]c2c1 86575985 YSSYESURXVAESV-UHFFFAOYSA-N 241.254 1.611 0 40 BDAB COc1ncc(C(=O)NC2CCCCCC2)cn1 67245742 DPSGTCLLBMXZFZ-UHFFFAOYSA-N 249.314 1.938 0 40 BDAB O=C(O)c1cnc(-c2ncccn2)s1 36814823 LRXDMOYYUDZFCC-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB in-vitro CC(C)[C@H](N)C(=O)N(Cc1ccco1)C1CC1 37806087 KSLJDLFXRPJROJ-LBPRGKRZSA-N 236.315 1.754 0 40 BDAB O=C(O)[C@@H]1CC[C@@](O)(c2ccc(F)cc2)C1 217901382 QRXFCLCKMLNFIP-PELKAZGASA-N 224.231 1.898 0 40 BDAB CCc1cc(=O)[nH]c(-c2ccncc2)n1 32625198 KZDYQMUJMPFBAQ-UHFFFAOYSA-N 201.229 1.394 0 40 BDAB COc1ccc2nccc(CCO)c2n1 72233313 LLIOHHMDIMLYIF-UHFFFAOYSA-N 204.229 1.173 0 40 BDAB CN[C@@H](CO)c1ccccc1C(F)(F)F 38121317 SRYNPPRXFZPEER-VIFPVBQESA-N 219.206 1.958 0 40 BDAB CC(C)C(=O)N1CCC[C@H]1c1cc[nH]n1 72350765 ZLJKEDNZKYBVDT-JTQLQIEISA-N 207.277 1.729 0 40 BDAB Brc1cccc(N[C@H]2CCNC2)n1 72203691 SQSAORFSFWGGQT-ZETCQYMHSA-N 242.120 1.618 0 40 BDAB Cc1nc(O)cc(C2CN(c3ccccn3)C2)n1 72381752 NIAZZDOKVJAELH-UHFFFAOYSA-N 242.282 1.489 0 40 BDAB COc1ccc(C)cc1[C@H](C)NS(C)(=O)=O 48955678 IFFFNKSXLWUPQG-VIFPVBQESA-N 243.328 1.614 0 40 BDAB C[C@H](N)c1cncc(Br)c1 40543352 JVXAQAZTSXAUQX-YFKPBYRVSA-N 201.067 1.864 0 40 BDAB O=C(O)CCc1nc(CCc2ccccc2)no1 42406853 CKKRXHAJQFNTTE-UHFFFAOYSA-N 246.266 1.872 0 40 BDAB CCOc1ccc(C(=O)O)cc1COC 224680979 PNSPBLSNIOPTJG-UHFFFAOYSA-N 210.229 1.930 0 40 BDAB O=C(O)[C@@H]1COc2c(F)cc(F)cc2C1 82966898 ARCSVLRWXYYGNH-LURJTMIESA-N 214.167 1.601 0 40 BDAB CCOc1cc(N2CCOC[C@@H]2C)ncn1 136016074 HDPOQIIPEVGNDH-VIFPVBQESA-N 223.276 1.100 0 40 BDAB CCCOc1ccc(CC(=O)O)cc1N 84902163 DBXDALMFBIXSCK-UHFFFAOYSA-N 209.245 1.685 0 40 BDAB CO[C@@H]1CCNC[C@H]1Cc1ccc(F)cc1 221730823 AWWJMFICYRIVQT-DGCLKSJQSA-N 223.291 1.993 0 40 BDAB CCc1cc([C@@H]2CCNC(=O)C2)ccc1N 199778041 NKDWVRORLOIZAD-LLVKDONJSA-N 218.300 1.825 0 40 BDAB Cc1ccc(N[C@H]2CO[C@]3(CCCNC3)C2)nn1 96223701 RQDDJTWDUQIPHR-DGCLKSJQSA-N 248.330 1.108 0 40 BDAB NS(=O)(=O)c1cnc2ccc(Cl)cc2c1 98095422 HEPPYWUNAFDMBT-UHFFFAOYSA-N 242.687 1.536 0 40 BDAB CN(CCN)Cc1ccc(Br)cc1 96319875 OCCHFDJIUCHFOJ-UHFFFAOYSA-N 243.148 1.840 0 40 BDAB CC[C@H]([C@H](O)C(C)(C)C)S(C)(=O)=O 96519517 OHZYXWAUGXOAQE-SFYZADRCSA-N 208.323 1.217 0 40 BDAB Cc1cc([C@H]2CCCCN2)nc2nccn12 257237797 HIFMSTIGOPJPIH-SNVBAGLBSA-N 216.288 1.852 0 40 BDAB ON=c1c(=NO)c2cccc3cccc1c32 254826184 ZBHVKJFVTXXTEQ-UHFFFAOYSA-N 212.208 1.448 0 40 BDAB CNCC1CCN(C(=O)C2CCC2)CC1 63159603 KESNBSDQMUEPFE-UHFFFAOYSA-N 210.321 1.245 0 40 BDAB COC(=O)N[C@](C)(C(=O)O)c1ccccc1 52879677 MYNVQSNSNOJYGF-NSHDSACASA-N 223.228 1.342 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1ccc(F)c(F)c1 796977 WAESNCVPDSTBCC-VIFPVBQESA-N 241.237 1.874 0 40 BDAB COc1cnc(N2C[C@H]3CCC[C@@H]3C2)nc1 1889059908 MBLIUZFBRDXSLP-NXEZZACHSA-N 219.288 1.722 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CC[C@H](n2ccnn2)C1 206927379 NOQHZHVEXHTDLF-NEPJUHHUSA-N 246.314 1.408 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H](N)CC1(F)F 606301411 SYJPCDJHRFQDAX-NKWVEPMBSA-N 236.262 1.636 0 40 BDAB CC(=O)c1cc(F)cc(S(C)(=O)=O)c1 215417849 DPBNACODVOSRCZ-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB CC(C)CNC(=O)C(=O)Nc1ccc(F)cc1 5184123 OHTKREWYDMOBDI-UHFFFAOYSA-N 238.262 1.536 0 40 BDAB CCC(=O)Nc1cc(C(=O)O)ccc1C(=O)O 13391929 KUMCKXXKJSXGGT-UHFFFAOYSA-N 237.211 1.432 0 40 BDAB N=C1O[C@H]2CSC[C@@H]2N1C(=O)c1ccco1 13568391 SLPWGOGGROBKKO-XPUUQOCRSA-N 238.268 1.171 0 40 BDAB C[C@H]1CCC[C@H](C)N1c1nc(N)cc(=O)[nH]1 19820083 VRKKQKHQKGHDDT-YUMQZZPRSA-N 222.292 1.119 0 40 BDAB CC(C)CO[C@H]1CN=NN1/C=C1\CCOC1=O 1610092 ASUZDFNDGQIJPG-ZKXNXJMVSA-N 239.275 1.499 0 40 BDAB CCOC(=O)/C=C(/Cl)C(=O)OCC 4683011 VOEQTGMCAHZUNJ-AATRIKPKSA-N 206.625 1.235 0 40 BDAB in-vitro Cc1cc(C(=O)O)nn1CC(F)(F)F 12395170 BDDNKNXHWJARDP-UHFFFAOYSA-N 208.139 1.452 0 40 BDAB in-vitro COc1nc(C)c(C=O)cc1Br 2049395595 POXHVDWALWTYQZ-UHFFFAOYSA-N 230.061 1.974 0 40 BDAB CC(C)(C)c1ccc(=O)n(C[C@H]2CCOC2)n1 336194824 DMQVSCSHEAFKME-SNVBAGLBSA-N 236.315 1.577 0 40 BDAB CSc1nsc(NC(=O)N[C@H]2C[C@H]2C)n1 96475959 PJSNNPFWYBUFLX-UHNVWZDZSA-N 244.345 1.790 0 40 BDAB OCCNc1ccccc1Br 20051671 GFAZPFCJTBVZLC-UHFFFAOYSA-N 216.078 1.853 0 40 BDAB in-vitro CCN1CCN(c2cccc(N)c2)CC1 20265082 XDXZLNGWAJYQDH-UHFFFAOYSA-N 205.305 1.411 0 40 BDAB in-vitro C[C@H](C(=O)O)N(C)Cc1ccccc1F 32012455 UGXYXGKCPYGZGZ-MRVPVSSYSA-N 211.236 1.731 0 40 BDAB O=c1c2ccccc2c(O)nn1-c1ccccn1 81236 RLXPDPTUQAZKTG-UHFFFAOYSA-N 239.234 1.486 0 40 BDAB CCC[C@@H](C)[C@@]1(C)C(=O)NC(=O)N(C)C1=O 1634043 UITOSQGEGYAGQL-HQJQHLMTSA-N 226.276 1.137 0 40 BDAB CNC(=O)Oc1ccccc1OC(=O)NC 1665053 ZMXFHFXBXBQKOI-UHFFFAOYSA-N 224.216 1.123 0 40 BDAB C[C@H]1CC(=O)NC(=O)N1Cc1ccccc1 1682322 WEYVNFHBJBMXMR-VIFPVBQESA-N 218.256 1.517 0 40 BDAB Cn1nccc1CNCc1ccccc1 2536101 WSCDCWMZPUOQGM-UHFFFAOYSA-N 201.273 1.710 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)CCn2ccnc2)C1 32719835 DJPLXNTUNUKTIJ-TXEJJXNPSA-N 235.331 1.778 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCO[C@H](CN)C2)c1 41161869 HNBJMFHIKAUXDR-GFCCVEGCSA-N 248.326 1.103 0 40 BDAB C[C@@H]1CCCC[C@@H]1Nc1cn[nH]c(=O)n1 11991029 LMAZDDIEUUWBEW-SFYZADRCSA-N 208.265 1.156 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N1CCC[C@H](C)C1 32901411 SKXIATTXTIKGES-VIFPVBQESA-N 235.331 1.909 0 40 BDAB O=C1O[C@@H](CC(=O)N2CCCC2)c2ccccc21 33019298 NFDJEUMFEPSJSY-LBPRGKRZSA-N 245.278 1.911 0 40 BDAB N[C@@H]1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 100645546 PZBJODSAGVQRDZ-ITGUQSILSA-N 202.301 1.466 0 40 BDAB CC(C)c1ccc(C(=O)NCC(=O)O)cc1 21951589 JAIZTNQYPRQPRN-UHFFFAOYSA-N 221.256 1.624 0 40 BDAB C[C@@H](N)c1cccc(NS(C)(=O)=O)c1 22216792 GUHVSIGNWLMEHH-SSDOTTSWSA-N 214.290 1.078 0 40 BDAB in-vitro O=C(C[C@H]1CCCN1)Nc1ccc2[nH]ncc2c1 42166794 KJMNGCOCBDFOBQ-SNVBAGLBSA-N 244.298 1.644 0 40 BDAB O=c1[nH]c(-c2cccnc2)nc2c1CCCC2 42404080 OVBRTGUDETWPOT-UHFFFAOYSA-N 227.267 1.711 0 40 BDAB CCCCOc1cc(C)ccc1S(N)(=O)=O 54363308 FQOYDYFIAOMTFQ-UHFFFAOYSA-N 243.328 1.821 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCc1cn2ccccc2n1 23319431 XFGIDHOSDUFSFW-ZYHUDNBSSA-N 243.310 1.649 0 40 BDAB CCCCCNC(=O)C(=O)NCCCC 111501220 IVXPMHSJXRALMM-UHFFFAOYSA-N 214.309 1.209 0 40 BDAB Cc1cccc(Nc2nc(=O)[nH]nc2C)c1C 1280935 GYPBRXKOJLIXHK-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB CNC(=O)c1nnsc1Nc1ccccc1 1417142 AGTPQNQZGKKUJT-UHFFFAOYSA-N 234.284 1.641 0 40 BDAB C[C@@H](N)C(=O)Nc1ccc(Cl)cc1F 35018744 OJCBINJWMZWXRK-RXMQYKEDSA-N 216.643 1.765 0 40 BDAB CC(=O)n1nc(Cl)c2cc(N)ccc21 43828012 NNSZXSCAQXRFBM-UHFFFAOYSA-N 209.636 1.932 0 40 BDAB O=C(Nc1ncccn1)[C@H]1CC=CCC1 21210554 MGSMNHIJVPCWHF-VIFPVBQESA-N 203.245 1.771 0 40 BDAB CCC(=O)N1CCNC[C@@H]1c1ccccc1 62608784 GFBPXXMWACDMRZ-GFCCVEGCSA-N 218.300 1.570 0 40 BDAB Nc1ccc([C@@H](O)CCN2CCOCC2)cc1 36276189 HFSOPIKMUHBSDH-ZDUSSCGKSA-N 236.315 1.025 0 40 BDAB C/C=C/C=C/C(=O)NCc1ccc(OC)nc1 36398045 STUAUQSTXHAAOJ-VNKDHWASSA-N 232.283 1.839 0 40 BDAB CCC[C@H](N)C(=O)NCc1cccs1 36873150 MKDMVYVSATUOKA-VIFPVBQESA-N 212.318 1.492 0 40 BDAB COC(=O)CNC(=O)[C@@H]1CCCc2ccccc21 12983679 XXZZIPAKPVSOEE-GFCCVEGCSA-N 247.294 1.396 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)c2ccco2)C1 62912635 HEVRXCAEZQDESV-NSHDSACASA-N 223.228 1.216 0 40 BDAB OC[C@H]1CCCN(c2cc(Cl)ncn2)C1 38579836 CLJDKIXEIMTDNB-QMMMGPOBSA-N 227.695 1.339 0 40 BDAB in-vitro Cc1cc(NC(=O)Cc2cccs2)n(C)n1 13596547 RGFPCAPMPVIIGO-UHFFFAOYSA-N 235.312 1.971 0 40 BDAB CCCOC(=O)[C@@H](C)NC(=O)C1CCC1 66150486 BYMHCEDUYDZDIV-MRVPVSSYSA-N 213.277 1.244 0 40 BDAB C[C@H]1CC[C@H](C(N)=O)CN1CCc1ccncc1 69771947 ZKWVYCKUMQPJEW-AAEUAGOBSA-N 247.342 1.210 0 40 BDAB CCCCS(=O)(=O)Nc1ccc(C)cn1 5868087 MLDFUQFETWBRAL-UHFFFAOYSA-N 228.317 1.932 0 40 BDAB C[C@@H](CO)NCc1ccc2c(c1)CCC(=O)N2C 82554154 MGKXFWPDHPNPGE-JTQLQIEISA-N 248.326 1.066 0 40 BDAB CCNC(=O)Cn1c(CC)nc2ccccc21 16044282 MBFJWEWHWJHIBG-UHFFFAOYSA-N 231.299 1.735 0 40 BDAB O=C(c1ccc(Cl)nc1)N1CCC(O)CC1 19388425 HVAGPRXAJANMIU-UHFFFAOYSA-N 240.690 1.332 0 40 BDAB C[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 82968248 OBQVQGZTFXIGLW-IUCAKERBSA-N 215.293 1.624 0 40 BDAB COCCCOc1cccc(-n2ccnn2)c1 97115460 XVSOPCUZIDAPFQ-UHFFFAOYSA-N 233.271 1.683 0 40 BDAB CCOC(=O)c1ccc(N2CCCNCC2)cc1 26898520 CPZYWQDZBRVMRS-UHFFFAOYSA-N 248.326 1.663 0 40 BDAB C[C@@H](CO)S[C@@H](C)C(=O)N1CCCC1 79101824 LRFAQVVTOKCXIG-IUCAKERBSA-N 217.334 1.111 0 40 BDAB CC(C)NCc1ccccc1OCC(=O)O 62716849 VYHOXWAFKUFODA-UHFFFAOYSA-N 223.272 1.648 0 40 BDAB CCNC(=O)c1ccc(OCCOCC)cc1 95397762 QTNGGTVTZXEUQL-UHFFFAOYSA-N 237.299 1.852 0 40 BDAB CC(C)=CC(=O)N[C@H]1CC[C@H](C(=O)O)C1 85006355 YSDWHLRLCJSTOX-IUCAKERBSA-N 211.261 1.322 0 40 BDAB CCS(=O)(=O)c1ccc(Cl)cc1C(=O)O 74941702 AEHJFUBNRZVWAP-UHFFFAOYSA-N 248.687 1.832 0 40 BDAB in-vitro CCS(=O)(=O)Nc1ccccc1N 20157000 DWOBULDNWBWRAC-UHFFFAOYSA-N 200.263 1.030 0 40 BDAB CN(Cc1ccccc1)C(=O)CNC1CC1 37387023 DQPIZMJMXNQKNG-UHFFFAOYSA-N 218.300 1.397 0 40 BDAB COC(=O)/C=C/C1=CCCC2(C1)OCCO2 35087318 AXFWOFLOOPUESJ-SNAWJCMRSA-N 224.256 1.569 0 40 BDAB C[C@](O)(CNC(=O)c1ccco1)c1ccco1 75156140 CUEMBQKVKIJHDD-LBPRGKRZSA-N 235.239 1.510 0 40 BDAB CC(C)COc1cccc(C[C@@H](N)C(=O)O)c1 33614056 DVASZKVUKITINA-GFCCVEGCSA-N 237.299 1.676 0 40 BDAB CCC[C@@H]1C[C@@H](OCCOCC)CN1 217861694 FSCVLYYGDCOZPE-GHMZBOCLSA-N 201.310 1.570 0 40 BDAB CC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1 32739404 RQZZBOWSAZMHQP-JTQLQIEISA-N 244.298 1.807 0 40 BDAB CCc1ccc([C@H]2[C@@H](N)[C@@H]2S(C)(=O)=O)cc1 218452831 AIPMMWQRUVROCI-QJPTWQEYSA-N 239.340 1.087 0 40 BDAB CC(C)Cn1cc(C[C@@H]2C[C@@H]2C(=O)O)cn1 217826723 WMFNSQNSSKOPKP-MNOVXSKESA-N 222.288 1.802 0 40 BDAB COc1ccc(C[C@H]2CNCCO2)cc1 71510379 OFXHUYLLJDWILQ-LBPRGKRZSA-N 207.273 1.226 0 40 BDAB CCCn1cc(C(=O)[C@H]2C[C@H]2C(=O)O)cn1 217828295 SIFMDURJKAFTLE-DTWKUNHWSA-N 222.244 1.197 0 40 BDAB COC(=O)[C@@]1(N)C[C@@H]1c1ccc(F)cc1 217737731 HAQPZYKBEKIHME-MWLCHTKSSA-N 209.220 1.184 0 40 BDAB COc1cc(OC)c2sc(N)nc2c1 34955936 JRMYWSGFZFQJGS-UHFFFAOYSA-N 210.258 1.896 0 40 BDAB CCOC(=O)c1cc(N)n(-c2cccc(C)c2)n1 71978723 WFJOISICWQOOLW-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CCOC(=O)c1nnc(CC(C)C)s1 72206867 TVZDNEJMILTNBL-UHFFFAOYSA-N 214.290 1.913 0 40 BDAB O=C(NC1CCOCC1)c1ccc(F)cc1F 334171369 ADYXZHNKWDPGTI-UHFFFAOYSA-N 241.237 1.874 0 40 BDAB CCC(=O)N1CCC(c2ncncc2C)CC1 72350781 FPEWHZPFVLXBKK-UHFFFAOYSA-N 233.315 1.901 0 40 BDAB CCCC(=O)NCCOc1ccccc1 49984547 CUSCPAWTYNHJOK-UHFFFAOYSA-N 207.273 1.982 0 40 BDAB CSc1nc(C(=O)O)n2ccccc12 225744520 WKGMRXRLJNDNPJ-UHFFFAOYSA-N 208.242 1.754 0 40 BDAB O=C(c1ccncc1)N(C[C@@H]1CCOC1)C1CC1 44941065 PNWWLUMBAFKJRT-NSHDSACASA-N 246.310 1.723 0 40 BDAB CCCNC(=O)c1cnc(C2CC2)nc1 222591365 LJSBXAIQIJSKIH-UHFFFAOYSA-N 205.261 1.494 0 40 BDAB C[C@H]1CCC[C@@H](N(C)C(=O)CCC(=O)O)C1 42493079 OFEPNAXSSOBLLJ-VHSXEESVSA-N 227.304 1.888 0 40 BDAB S=C(NCc1ccccn1)Nc1ncccn1 225176885 ZZEMNXQIQVAZJN-UHFFFAOYSA-N 245.311 1.358 0 40 BDAB Cc1cc(CN)ccc1[C@@H]1CCNC(=O)C1 199775650 NIAOEPBQULTKIA-LLVKDONJSA-N 218.300 1.447 0 40 BDAB O=C(NC1CC1)[C@H]1CCNc2ccccc21 84482993 FTYBPLRCZIGSLI-NSHDSACASA-N 216.284 1.864 0 40 BDAB Nc1ccc2c(C(F)F)cc(=O)[nH]c2n1 96529406 WTFAQLUHEODFFU-UHFFFAOYSA-N 211.171 1.443 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CNC2 95215341 UHWAZPYFRBULMP-VHSXEESVSA-N 226.320 1.605 0 40 BDAB CONC(=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21 251651480 JFNVMIGNJNNKSN-IJLUTSLNSA-N 232.283 1.575 0 40 BDAB Cc1cc(-c2cncn2C)nc([C@@H]2CCCN2)n1 257307911 TUQJDYASLVVJAP-JTQLQIEISA-N 243.314 1.610 0 40 BDAB Cc1cc(CNc2cc(C3CC3)nn2C)n(C)n1 256052316 MVFZVAWJOKFNOQ-UHFFFAOYSA-N 245.330 1.952 0 40 BDAB CO[C@H](C(=O)N[C@H]1CCC[C@H]1OC)C1CC1 252506664 WCFMWTROHXGAAP-AXFHLTTASA-N 227.304 1.095 0 40 BDAB CCCC(=O)N1CC2(C[C@H](OC)CS2)C1 575402385 BXLFIMUTPPEXAQ-VIFPVBQESA-N 229.345 1.519 0 40 BDAB C[C@@H]1C[C@H]1NC(=O)N1CCC12CCOCC2 673078652 DSSIFKOPDBRLOG-NXEZZACHSA-N 224.304 1.359 0 40 BDAB CC(C)(COC(=O)CO)C(F)(F)F 1083809148 NFGWYEDBTCNWFQ-UHFFFAOYSA-N 200.156 1.110 0 40 BDAB CCOc1ccc(C(=O)N2CC[C@@H](CN)C2)cc1 50246097 KLJYPIDPNZDXLL-NSHDSACASA-N 248.326 1.506 0 40 BDAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN1 19409426 GHPBLQMIVDJABJ-GFCCVEGCSA-N 218.300 1.397 0 40 BDAB O=C(c1ccc(F)cc1)N1Cc2cncnc2C1 96025435 JWLTXXZDKDGLAO-UHFFFAOYSA-N 243.241 1.772 0 40 BDAB COC1C[C@@H]2CC[C@H](C1)N2C(=O)C1CC1 585319823 VPJXZIWFQUXSTA-ZACCUICWSA-N 209.289 1.565 0 40 BDAB COC(=O)/C=C1\C(=O)N(C(C)=O)c2ccccc21 362900 ASWBFUSHNDQBPA-YFHOEESVSA-N 245.234 1.136 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CNC[C@@]2(F)C1 606302541 XNJNGCHBGCIRKD-LDYMZIIASA-N 230.283 1.165 0 40 BDAB CC(=O)NCCNC(=O)Nc1cccc(C)c1 18180022 QWJFMWJGNFIYBR-UHFFFAOYSA-N 235.287 1.253 0 40 BDAB CO[C@H]1N(c2ccccc2)NC(=O)C1(C)C 5081482 KZSXILXNTCWJJL-LLVKDONJSA-N 220.272 1.537 0 40 BDAB CC[C@H](O)COc1ccc(C(C)=O)c(O)c1 5468096 TWIBPMBWILNLRV-VIFPVBQESA-N 224.256 1.745 0 40 BDAB COc1ccc(Br)cc1[C@@H](N)CO 38124703 JIIQSZURHGJXTF-QMMMGPOBSA-N 246.104 1.450 0 40 BDAB in-vitro CC(C)(C)c1ccc2c(c1)[C@@H](N)C(=O)N2 95942423 STNNLJVPSWJPHA-SNVBAGLBSA-N 204.273 1.936 0 40 BDAB CCNC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100182984 MRILMGAHRZCJRD-RYUDHWBXSA-N 225.288 1.244 0 40 BDAB CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N1O[C@@]13C2 100078279 GBBJBUGPGFNISJ-ASMZKLSYSA-N 229.301 1.100 0 40 BDAB in-vitro CN1CCC(Oc2ccccc2C(=O)O)CC1 31978671 UFHJGWFULLZYIY-UHFFFAOYSA-N 235.283 1.858 0 40 BDAB CNc1nccn2c(Br)cnc12 3750 IYPYESRWCUEMDJ-UHFFFAOYSA-N 227.065 1.534 0 40 BDAB O=C1NC(=S)N/C1=C\c1c[nH]c2ccccc12 2581770 TZKUYIZWDAKOCL-YHYXMXQVSA-N 243.291 1.513 0 40 BDAB COc1cc2c(cc1Cl)NC(=O)C2=O 2598938 FWJAXCYHPKHRKH-UHFFFAOYSA-N 211.604 1.483 0 40 BDAB CCCCC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1 46121816 NSRUVOGCTGDABU-GHMZBOCLSA-N 240.347 1.550 0 40 BDAB C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O 11888974 SFPYKWFRFTVWDH-BYPYZUCNSA-N 247.172 1.307 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]2CC=CC[C@@H]2C1 1705744 HBIGXAYPFWAMMO-OCAPTIKFSA-N 210.229 1.518 0 40 BDAB COC(=O)c1ccc(N2CCCCC2=O)cc1 2524430 KNUNJWZMNTWUSR-UHFFFAOYSA-N 233.267 1.990 0 40 BDAB O=c1[nH]cnc2c1cnn2-c1cccc(F)c1 3852463 BUGKVBBHHAICSP-UHFFFAOYSA-N 230.202 1.248 0 40 BDAB COc1cc2c(cc1OC)C[C@@H](C)[N+](C)=C2 4777448 MKUHMVLZKDSPDT-SECBINFHSA-N 220.292 1.710 0 40 BDAB O=C(Nc1nnn[nH]1)c1cccc(Cl)c1 2738308 ZVRLQYPZDKEHFS-UHFFFAOYSA-N 223.623 1.105 0 40 BDAB Cc1ncsc1C(=O)N1C[C@@H](C)OC[C@@H]1C 46745890 WZKZXPGFBFKVSX-JGVFFNPUSA-N 240.328 1.701 0 40 BDAB CC(=O)Nc1cccc(-c2nnc(S)o2)c1 8731371 HGFNSPCLMUWMNY-UHFFFAOYSA-N 235.268 1.984 0 40 BDAB CC(C)=CC(=O)NCc1cccnc1N(C)C 46940768 AIWRKXKMHKPULE-UHFFFAOYSA-N 233.315 1.730 0 40 BDAB COc1ccc(CNCCC(=O)O)cc1Cl 41689209 PCOKYONQWGRJOU-UHFFFAOYSA-N 243.690 1.913 0 40 BDAB Nc1ccc(N2CCN3CCC[C@@H]3C2)c(F)c1 12395397 BYFUTAMCAMZSLX-LLVKDONJSA-N 235.306 1.692 0 40 BDAB O=C(O)C1(NCc2ccccc2)CCC1 52140284 WFOKSFKVIBDSAF-UHFFFAOYSA-N 205.257 1.784 0 40 BDAB Cc1nc2ccccn2c1-c1ccnc(N)n1 12354765 LZURCICLQQQODJ-UHFFFAOYSA-N 225.255 1.682 0 40 BDAB in-vitro CCN1CC[C@@H](CNCc2ccco2)C1 37484191 POVQSJUDYBHBQB-NSHDSACASA-N 208.305 1.711 0 40 BDAB Cc1c([C@@H](C)NC(=O)c2ccncc2)cnn1C 47491381 YGPFFMUIRBQETR-SECBINFHSA-N 244.298 1.615 0 40 BDAB CCCc1nnc2sc(-c3cc(C)[nH]n3)nn12 22504011 JGKUYYHDZXXVOT-UHFFFAOYSA-N 248.315 1.837 0 40 BDAB C[C@@H]1CCC[C@@H](N(C)C(=O)CCC(=O)O)C1 42493078 OFEPNAXSSOBLLJ-NXEZZACHSA-N 227.304 1.888 0 40 BDAB COc1ccc2c(c1)CC[C@H](CC(=O)O)C2=O 34091750 SMXYHTZAHLNPIV-SECBINFHSA-N 234.251 1.915 0 40 BDAB CC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C 12535218 LLZIPBNWTJKZPO-LBPRGKRZSA-N 247.273 1.785 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2ccncc2)n1 27982559 KOQHFUYNOBLHSP-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB CCS(=O)(=O)CCN1C[C@H](C)CC[C@@H]1C 76148946 VBTIMLISJQLTOI-MNOVXSKESA-N 233.377 1.542 0 40 BDAB Cn1ccc(NC(=O)c2cccnc2)n1 24473532 GIFGXIKUCBHAEP-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB COC(=O)c1cc(Cl)c(O)cc1F 34590324 BRYMTICSIXIYSK-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB Nc1nc(-c2ccc(O)c(Cl)c2)n[nH]1 19272730 XIUYAPRUTCCMDQ-UHFFFAOYSA-N 210.624 1.413 0 40 BDAB CS(=O)(=O)Nc1cccc2c1CCCN2 19274113 JVBNNKBPDNFJKC-UHFFFAOYSA-N 226.301 1.416 0 40 BDAB in-vitro CN(C)C(=O)[C@]12CC[C@H](C1)C(C)(C)[C@@H]2O 108624858 OUJMBGMVGVPNDF-VDDIYKPWSA-N 211.305 1.262 0 40 BDAB NC(=O)CCN1CCC[C@H]1c1ccccc1 10089907 WQKPBXIGMYGMLG-LBPRGKRZSA-N 218.300 1.699 0 40 BDAB CCO[C@@H](C)C(=O)NCc1cccnc1 58158878 HHBUXGCYTWYULH-VIFPVBQESA-N 208.261 1.123 0 40 BDAB Cc1ccc(N2CCC[C@@H](N)C2=O)cc1 70061958 ALFRLDRBHXSXKE-LLVKDONJSA-N 204.273 1.449 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)NCCCn1cccn1 16957984 PUUIDFIAVOIXOW-ZJUUUORDSA-N 207.277 1.045 0 40 BDAB CCCNC(=O)NCc1nc(C)c(C)o1 49267948 AXCJEUZCJKCWSM-UHFFFAOYSA-N 211.265 1.501 0 40 BDAB O=C(Nc1ccc2nc[nH]c(=O)c2c1)C1CCC1 63829214 IMLNKILGPBFOHS-UHFFFAOYSA-N 243.266 1.662 0 40 BDAB O=C(NCCN1CCCC1)c1cc(C2CC2)on1 65434663 IOAOFEIJPNCJOV-UHFFFAOYSA-N 249.314 1.378 0 40 BDAB CC[C@H](Oc1ccccc1)C(=O)N1CCOCC1 4460330 IGSSOXJIZCPYFI-ZDUSSCGKSA-N 249.310 1.703 0 40 BDAB CCCN(CCC)Cc1nnnn1C1CC1 65541339 BHEDTNGSPMKJTI-UHFFFAOYSA-N 223.324 1.630 0 40 BDAB CN1CCO[C@H](CNCCc2cccs2)C1 69590218 WGUVMJRDWAOUMH-LLVKDONJSA-N 240.372 1.211 0 40 BDAB NC(=O)COC(=O)c1cc(F)c(F)cc1Cl 4847079 KHQFUYBWYYLVMB-UHFFFAOYSA-N 249.600 1.260 0 40 BDAB COC(=O)c1cnn(-c2cccc(C)c2)c1N 21782019 ROJIEOHQJZFAHA-UHFFFAOYSA-N 231.255 1.550 0 40 BDAB OC[C@]1(CCc2ccccc2)CCCNC1 67847844 OLNZFCULOMEIII-AWEZNQCLSA-N 219.328 1.981 0 40 BDAB N=C(N)Cc1cccc(Br)c1 19437260 DYEFWNZFPCPHSM-UHFFFAOYSA-N 213.078 1.928 0 40 BDAB in-vitro C[C@](N)(C(=O)O)c1ccccc1Br 19507544 DAXRBOWHPVLCTN-SECBINFHSA-N 244.088 1.708 0 40 BDAB biogenic,in-vitro COC(CCCN)(OC)c1ccccc1 71405421 BDDLCFQUSFLKJK-UHFFFAOYSA-N 209.289 1.871 0 40 BDAB COC(=O)CN1CCC[C@@H]1COc1ccccc1 79100105 VNTFOBZDWXCQPM-GFCCVEGCSA-N 249.310 1.703 0 40 BDAB CCCCCS(=O)(=O)N[C@H]1CCO[C@H]1C 97115559 DFXMZYCYXOFRAS-UWVGGRQHSA-N 235.349 1.273 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)c2cc(F)ccc21 62712419 RHXNAIJZIQATLN-MRVPVSSYSA-N 223.203 1.360 0 40 BDAB COCCC(=O)N[C@@H](C)Cc1ccc(O)cc1 95427609 RAIUKOVDACKRAT-JTQLQIEISA-N 237.299 1.476 0 40 BDAB Cc1cc(N2CCOC[C@@H]2C2CC2)ncn1 95939886 IYRHVHHXSYVRFB-LLVKDONJSA-N 219.288 1.400 0 40 BDAB Cc1cc(C(=O)O)c(C)n1-c1ccon1 61685034 JEXSEAJTSGDEFV-UHFFFAOYSA-N 206.201 1.780 0 40 BDAB O=C(Nc1cccnc1)c1cc2ncccn2n1 35316369 QFISPWQXDSHFRC-UHFFFAOYSA-N 239.238 1.377 0 40 BDAB CCCOCc1ccc(N)cc1C(=O)OC 72209174 SPIPTGATKJKRSG-UHFFFAOYSA-N 223.272 1.982 0 40 BDAB Cc1cccc(CNCCn2cccn2)c1 42351730 OXBWUTSJPPCEEG-UHFFFAOYSA-N 215.300 1.981 0 40 BDAB O=C(O)CO[C@@H]1CCCN(Cc2ccccc2)C1 79390247 SELQQDOFIWDOSV-CYBMUJFWSA-N 249.310 1.752 0 40 BDAB O[C@@H]1C[C@@H]2CC[C@H]1N2Cc1ccccc1 34116317 VRJOXKWODDCDBE-YNEHKIRRSA-N 203.285 1.784 0 40 BDAB CC(=O)N1CCC[C@@H](Cc2nccn2C)C1 72381526 ZBOJPFCOQQWBIF-NSHDSACASA-N 221.304 1.221 0 40 BDAB CC(C)N1CC[C@@H](c2n[nH]c3nccnc23)C1 72381393 ITCWULGIHDESGC-SECBINFHSA-N 231.303 1.551 0 40 BDAB O=c1[nH]ccn2nc(-c3ccccn3)cc12 71328515 FBZXPXLYEOLRIL-UHFFFAOYSA-N 212.212 1.085 0 40 BDAB Cc1cccc(C(=O)N2CCO[C@@H](C)C2)c1 40635343 SDNZPZGVRAMAKW-NSHDSACASA-N 219.284 1.856 0 40 BDAB O=C1CCC(c2ccccc2Cl)=NN1 49597390 FAEMEDSGIVZUIK-UHFFFAOYSA-N 208.648 1.954 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@@H](C)c1ccco1 47600513 ICEBUSNMADDZCB-IUCAKERBSA-N 226.276 1.411 0 40 BDAB CCNCc1ccccc1C(=O)OCC 228946738 NQTYSLWMTJFJQR-UHFFFAOYSA-N 207.273 1.973 0 40 BDAB C[C@H]1CCCCN1c1ncnc2[nH]ncc12 41121190 ZWBYXLINPWVPKM-QMMMGPOBSA-N 217.276 1.732 0 40 BDAB Cc1ccc(O)c(C(=O)c2cnn(C)c2)c1 48601330 WFOUZWYBHOTIRN-UHFFFAOYSA-N 216.240 1.665 0 40 BDAB N[C@H](C(=O)O)c1cc(Br)cs1 41677850 WNBYQSCOCGSHRI-YFKPBYRVSA-N 236.090 1.595 0 40 BDAB N[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225763091 JDVVYQROBUQBAO-OSMVPFSASA-N 209.211 1.691 0 40 BDAB COC(=O)c1ccc(OC)c(NC(=O)C2CC2)c1 225386093 SDRKEHLXVJOOIJ-UHFFFAOYSA-N 249.266 1.830 0 40 BDAB CNC(=O)NC(=O)CCSc1ccoc1C 195568386 XXANEEXAWQXIRR-UHFFFAOYSA-N 242.300 1.526 0 40 BDAB CCn1c(C)ccc1CNCCCOC 226019107 SUHKHESZMDLAPV-UHFFFAOYSA-N 210.321 1.943 0 40 BDAB COc1ncccc1NC(=O)Nc1cnn(C)c1 48082629 JNCCJWVNWMDTES-UHFFFAOYSA-N 247.258 1.468 0 40 BDAB CCOC(=O)[C@H](C)[S@](=O)c1cccc(F)c1 87112206 DIWMVFOEINFNCP-ZKANADHPSA-N 244.287 1.885 0 40 BDAB COc1ccc(C2=C(O)COC2=O)cc1 198853393 ABVCVXURBCZANH-UHFFFAOYSA-N 206.197 1.521 0 40 BDAB CCn1cc(C(=O)N2CCN=C2SC)cn1 98018655 BMQSYJPLWWCQNF-UHFFFAOYSA-N 238.316 1.078 0 40 BDAB CC(C)c1noc(N[C@H]2CCC(=O)N(C)C2)n1 96413756 GKOSFJGBGFUUPJ-QMMMGPOBSA-N 238.291 1.226 0 40 BDAB NC[C@@H]1CCCCN1Cc1n[nH]c2c1CCCC2 96523573 UYYMKOQPOXCKJZ-NSHDSACASA-N 248.374 1.602 0 40 BDAB NC(=O)NCCCOC(=O)c1ccc(Cl)o1 96442284 IFSCEHFPYBAPMX-UHFFFAOYSA-N 246.650 1.148 0 40 BDAB CS(=O)(=O)c1cc(C2OCCO2)ccc1F 90558409 YYPZJLHCZDXBTD-UHFFFAOYSA-N 246.259 1.275 0 40 BDAB C[C@H]1CN([C@]23CNC[C@]24CCC[C@@H]34)C[C@@H](C)O1 242687309 UERGXCPSVLJPPD-BJJPWKGXSA-N 236.359 1.238 0 40 BDAB CN1CCC[C@@]2(C)[C@H]1CCCN2CC(=O)O 257336741 YPURQXWUAIETHZ-PWSUYJOCSA-N 226.320 1.020 0 40 BDAB O[C@H]1CCN(CC2CC2)C[C@@]12CCCO2 257199893 ABECDFZSXOSTFK-RYUDHWBXSA-N 211.305 1.012 0 40 BDAB O=C(O)[C@@H]1CC[C@@]2(C1)SCCC[S@]2=O 252515198 HVLDNISSDAHJJI-BDCGGMFSSA-N 234.342 1.453 0 40 BDAB O=C(c1ccc2ncccc2c1)N1CCNCC1 61410231 ANHQUFAWXVUULF-UHFFFAOYSA-N 241.294 1.280 0 40 BDAB CC[C@H](NC(=O)OC(C)(C)C)[C@H](O)CC(=O)O 299803627 IWWHBRNXYFGUTQ-JGVFFNPUSA-N 247.291 1.125 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2C[C@@H]1[C@H](O)C2 575440781 DJILWCVEWVIYRM-AXTSPUMRSA-N 227.304 1.671 0 40 BDAB COC(=O)CCc1nn(C)cc1Br 953033942 SSTBNIBALQABLS-UHFFFAOYSA-N 247.092 1.288 0 40 BDAB CN(C)C(=O)CN(C)C(=O)CCc1ccccc1 58379270 ZRXRXHQQLZIDCP-UHFFFAOYSA-N 248.326 1.166 0 40 BDAB O=C(NC[C@H]1CCN(C2CC2)C1)c1ccccc1 69452622 KAUQTQMZWMHEHM-GFCCVEGCSA-N 244.338 1.901 0 40 BDAB C=CC(=O)NCCc1ccccc1OC 79681502 UIFAYJCJLWIQAF-UHFFFAOYSA-N 205.257 1.540 0 40 BDAB Fc1cccc2c(N3CCNCC3)nccc12 82765925 YIQKLDAEQFNSOR-UHFFFAOYSA-N 231.274 1.784 0 40 BDAB CN(C)CN(CC(=O)O)Cc1ccccc1 85348083 HDZBASIBSPQNNR-UHFFFAOYSA-N 222.288 1.092 0 40 BDAB Cc1cccc(C2(O)CCN(C)CC2)c1 37716950 JYLSWUNWIJLEIO-UHFFFAOYSA-N 205.301 1.908 0 40 BDAB COc1ccccc1CNn1cnnc1 576227 LLCWLRLCVXUOGP-UHFFFAOYSA-N 204.233 1.030 0 40 BDAB CC(C)C(C)(C)NC(=O)c1cc(N)[nH]n1 225972999 QPPYGYYNLSFXOW-UHFFFAOYSA-N 210.281 1.156 0 40 BDAB CCCCN(C)C(=O)c1cn(C(C)C)nc1N 1548919208 JTEXLMPZYBVEGO-UHFFFAOYSA-N 238.335 1.918 0 40 BDAB Cc1cc(N2CC(Cn3ccnc3C)C2)ncn1 1889078530 RNIHKLAUNAGGAM-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB CC(C)(C)S[C@H]1CCS(=O)(=O)C1 5434551 KZAZKCUPERCWGD-ZETCQYMHSA-N 208.348 1.705 0 40 BDAB Cc1cc(C)c2c(N)c(C(=O)O)n(C)c2n1 11919544 XCZGTILVDQLEAP-UHFFFAOYSA-N 219.244 1.471 0 40 BDAB Brc1cc2onnc2c2nonc12 12956056 DKONLQLMUKDWDW-UHFFFAOYSA-N 241.004 1.522 0 40 BDAB CC(=O)N[C@@H](C(=O)N1CCC[C@@H](C)C1)C(C)C 12972031 IMVNZLYCNWKKJM-ZYHUDNBSSA-N 240.347 1.406 0 40 BDAB CC(C)[C@H](N)Cn1nc(C2CC2)ccc1=O 13566201 HOBMAQPFPQCWMD-SNVBAGLBSA-N 221.304 1.104 0 40 BDAB Cc1n[nH]c2c(Cc3ccccc3)nnc(O)c12 17107071 UPGGLUOZWJPDMM-UHFFFAOYSA-N 240.266 1.958 0 40 BDAB CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 265397 ODWRIJRSHFRGQR-UHFFFAOYSA-N 246.266 1.651 0 40 BDAB O[C@]1(C(F)(F)F)CNc2ncccc21 34883590 IGFWDSXFKZETQZ-SSDOTTSWSA-N 204.151 1.257 0 40 BDAB in-vitro COCCCN[C@@H]1C[C@@H](C)N(C)C[C@H]1C 36908255 RUCONMVFPSLODG-IJLUTSLNSA-N 214.353 1.341 0 40 BDAB Cc1nc(Cl)c2c(n1)NC(=O)[C@H](C)O2 17207073 RKCAEXGUVNWFHY-VKHMYHEASA-N 213.624 1.158 0 40 BDAB CC(C)=CCn1nc(C)n(C2CC2)c1=O 585651363 OIJLLSMMPIKFGS-UHFFFAOYSA-N 207.277 1.654 0 40 BDAB O=C(O)CCC(=O)Nc1ccc2cc[nH]c2c1 22863923 QPAHTTFCCFCZPE-UHFFFAOYSA-N 232.239 1.971 0 40 BDAB O=C(O)Cc1ccc(N2CCOC2=O)cc1 20213294 HNCWJYWZNGZHAD-UHFFFAOYSA-N 221.212 1.270 0 40 BDAB in-vitro C[C@H]1C[C@H](C)CCN1C(=O)c1cccc(N)n1 51752152 USJYKSBVEBTSMP-ZJUUUORDSA-N 233.315 1.924 0 40 BDAB N[C@H](Cc1ccc(Cl)cc1F)C(=O)O 2527880 ZPMGQOHZMMWUAT-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB Cc1ccc(-c2nc(C)cc3n[nH]c(=O)n23)cc1 45955583 XZBPPGCVIGLQTQ-UHFFFAOYSA-N 240.266 1.701 0 40 BDAB Cc1cc(CN(C)C(=O)CC(C)C)no1 46061646 IEFWXZDCEDSFOZ-UHFFFAOYSA-N 210.277 1.988 0 40 BDAB CC(C)N1CCN(C(=O)c2ccoc2)CC1 69537582 MVGXPYWMDJPOFE-UHFFFAOYSA-N 222.288 1.446 0 40 BDAB O=C(NCCSCCCO)C1[C@H]2CCC[C@H]12 101719323 FWEUYBYPMOIEKO-UWVGGRQHSA-N 243.372 1.264 0 40 BDAB Cc1cccc2c1N[C@@H](O)c1cccn1C2=O 1581131 RPYGIOCIYZTJPY-LBPRGKRZSA-N 228.251 1.901 0 40 BDAB CN(C(=O)CCC(=O)O)c1ccccc1 1603041 ZBTZGOKOGQVOPH-UHFFFAOYSA-N 207.229 1.514 0 40 BDAB in-vitro C=CC(=O)OCCSCCOC(=O)C=C 2572021 MGBCNPZYUKYBIJ-UHFFFAOYSA-N 230.285 1.178 0 40 BDAB COCC(=O)Nc1cccc(SC)c1 365172 PKMAFIHCXFBJGF-UHFFFAOYSA-N 211.286 1.993 0 40 BDAB Cc1cccn2c(=O)c(C(=O)NC(C)C)cnc12 21781586 CCNDJGIFLRVKCA-UHFFFAOYSA-N 245.282 1.141 0 40 BDAB COc1cc(C(=O)N2CCNCC2)ccc1C 21951327 VXACBURYAYNPEN-UHFFFAOYSA-N 234.299 1.049 0 40 BDAB in-vitro CNC(=O)c1cnn(Cc2ccccc2Cl)c1 53462130 BSKPXJRLVPBOFV-UHFFFAOYSA-N 249.701 1.944 0 40 BDAB Cc1cc(C(=O)NCC(C)(C)C[C@H](C)O)no1 76086471 QAHLMQLQRGRPKR-QMMMGPOBSA-N 240.303 1.510 0 40 BDAB COc1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1 19796120 KUUJGYZFZYKMST-VXGBXAGGSA-N 218.300 1.241 0 40 BDAB COc1ccc(Cn2ccnc2CN)cc1 34068269 GYUCBUAOFJUZIS-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB COc1ccc(C(=O)O[C@@H]2CCCNC2)cc1 42768852 QSZQEXQRRXMAKL-GFCCVEGCSA-N 235.283 1.604 0 40 BDAB C[C@@H]1CN(c2cc(Cl)nc(N)n2)C[C@@H](C)O1 24056203 GWQLZVMRZCOFGS-RNFRBKRXSA-N 242.710 1.326 0 40 BDAB CC(C)(C)NC(=O)[C@@H](N)Cc1ccccc1 55368153 SZCCPCJTQUARGS-NSHDSACASA-N 220.316 1.471 0 40 BDAB Cc1noc(CCNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1 106517139 UMBWARMYUABPMO-GARJFASQSA-N 249.314 1.473 0 40 BDAB O=C(/C=C/c1cccs1)O[C@H]1CCOC1=O 3245012 FKVMWSQBVVRJOG-NWALNABHSA-N 238.264 1.620 0 40 BDAB CSc1nc2ccsc2c(=O)n1C 26098771 PGHUWAJZNMOXAU-UHFFFAOYSA-N 212.299 1.717 0 40 BDAB O=c1ccc(-c2ccc(-n3ccnc3)cc2)n[nH]1 26420394 NCNPWWDCUPUDBU-UHFFFAOYSA-N 238.250 1.623 0 40 BDAB Cc1nc(SCCO)[nH]c(=O)c1CC(C)C 27579040 SWSDOQGPOVEMCE-UHFFFAOYSA-N 242.344 1.361 0 40 BDAB CC(=O)NC[C@@H](c1cccs1)N(C)C 36079463 PFZMGFYAVXXLHQ-VIFPVBQESA-N 212.318 1.487 0 40 BDAB Cn1ccc(C(=O)Nc2ccncc2)n1 27971110 LAOUIAZDBBUCDP-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CC1(C)CN(C(=O)[C@@H](N)c2ccccc2)CCO1 36232556 SUFWCJDPBFDCAU-LBPRGKRZSA-N 248.326 1.324 0 40 BDAB CC(C)OC(=O)[C@H](CC(=O)O)N1CCCCC1 2240425 CVOAKDWYHKHWOE-JTQLQIEISA-N 243.303 1.267 0 40 BDAB N[C@H](C(=O)NC[C@@H]1CCCOC1)c1ccccc1 38046108 YXEAZUIVJHQOKF-AAEUAGOBSA-N 248.326 1.229 0 40 BDAB CC(C)[C@H]1Nc2ccccc2C(=O)N1CC(=O)O 62715992 LIGXTFKNWOUKJN-LBPRGKRZSA-N 248.282 1.621 0 40 BDAB COCC[C@](C)(O)CNC(=O)c1cccs1 174920303 AADMFVMOWFRCSH-NSHDSACASA-N 243.328 1.265 0 40 BDAB Cc1ccc(NC(=O)CN(C)C(=O)C2CC2)cc1 13021335 AXSLVUMZGQNPPC-UHFFFAOYSA-N 246.310 1.802 0 40 BDAB O=c1c2ccccc2nnn1Cc1cccnc1 4054700 MWXAVEJCLNBFEG-UHFFFAOYSA-N 238.250 1.235 0 40 BDAB C[C@H](NC(=O)NCC(F)(F)F)C(C)(C)O 65516263 LUVHIRREPQTCJE-YFKPBYRVSA-N 228.214 1.007 0 40 BDAB CC[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 5665393 AMWKSFQCZHJLKC-QMMMGPOBSA-N 220.272 1.770 0 40 BDAB CC(C)C[C@H](NC(=O)c1cccnc1)C(=O)O 4811377 IKBCYCIJCZFDFM-JTQLQIEISA-N 236.271 1.311 0 40 BDAB COC(=O)c1nc2cccc(C)n2c1OC 14988444 YSYUOAPLWVJRBA-UHFFFAOYSA-N 220.228 1.438 0 40 BDAB CCNC(=O)/C=C/c1ccc(C(=O)OC)cc1 9219244 SMKZSWMYDCQJTD-RMKNXTFCSA-N 233.267 1.623 0 40 BDAB S=C(NCc1ccncc1)NC1CC1 16958001 ZNEWPCCSJHUPMM-UHFFFAOYSA-N 207.302 1.208 0 40 BDAB Cc1noc(-c2cccnc2N[C@@H](C)CO)n1 91485281 JBXBWEIXDXLMKK-ZETCQYMHSA-N 234.259 1.233 0 40 BDAB COC(=O)[C@@H](C)CN(C)c1nc(C2CC2)no1 91486562 ROKFTPSNQABFRP-ZETCQYMHSA-N 239.275 1.192 0 40 BDAB COCCNCc1cc(O)nc2ccccc12 9487277 ODUKLTCGRKESLD-UHFFFAOYSA-N 232.283 1.676 0 40 BDAB NC[C@@H]1CC(c2ccc(Cl)cc2)=NO1 69978238 LWOGDFBJRHHJTN-VIFPVBQESA-N 210.664 1.792 0 40 BDAB COC[C@H](NCc1nc(C)no1)c1ccco1 97110603 GPVHWUSUZORGNR-VIFPVBQESA-N 237.259 1.448 0 40 BDAB Cc1cc(NC(=O)N(CCO)C(C)C)ccn1 97113526 NDBVOYDOFWCXQT-UHFFFAOYSA-N 237.303 1.625 0 40 BDAB Cn1nccc1CSCCC(=O)O 12398836 CAXRPMQZCAVNQR-UHFFFAOYSA-N 200.263 1.128 0 40 BDAB CC(C)(C)OC(=O)N1CC(O)(C(F)F)C1 87687199 LHZIXUHLIZYFAA-UHFFFAOYSA-N 223.219 1.233 0 40 BDAB in-vitro CS(=O)(=O)N1CCCCc2ccccc21 79264704 MGRUKQRWLMXJDP-UHFFFAOYSA-N 225.313 1.789 0 40 BDAB CS(=O)(=O)c1nccn1[C@H]1C=CCCC1 98016330 ZYGABXWXAMENAG-VIFPVBQESA-N 226.301 1.568 0 40 BDAB Fc1ccc(CNCCn2cccn2)cc1F 42351737 OKHYYSUZFAMCJY-UHFFFAOYSA-N 237.253 1.951 0 40 BDAB Cc1cc(C)n(CCNC(=O)c2cc(C)on2)n1 28573870 ZUWJFXSLPBOUDG-UHFFFAOYSA-N 248.286 1.226 0 40 BDAB NCCN1CCC[C@@H]1CCCn1cccn1 22763152 VKLFHQOQSBLRNB-GFCCVEGCSA-N 222.336 1.086 0 40 BDAB NC[C@@H](N)c1ccccc1Br 34155392 PAMGDOWWTHYUTI-MRVPVSSYSA-N 215.094 1.408 0 40 BDAB CNCc1cc(Cl)ccc1OCC(=O)O 62717128 SJICHHLDMGZBAQ-UHFFFAOYSA-N 229.663 1.523 0 40 BDAB C[C@H]1CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 34521517 JTWNSXKMNKBCMH-CPCISQLKSA-N 229.276 1.764 0 40 BDAB CCOC(=O)c1ncn2c(C)cc(C)nc12 38885917 GNBCQZPQUQPWDG-UHFFFAOYSA-N 219.244 1.523 0 40 BDAB COc1ccc(-c2nn(C)c(N)c2C(=O)O)cc1 213617340 WMGJNGLODYPRFH-UHFFFAOYSA-N 247.254 1.376 0 40 BDAB CNC1CCN(c2ccnc(SC)n2)CC1 72203045 PWSQEBLGEFEYMO-UHFFFAOYSA-N 238.360 1.387 0 40 BDAB COc1ccc(CC(=O)O[C@H]2CCOC2)cc1 78612250 CNRQEPMCVDZJQM-LBPRGKRZSA-N 236.267 1.570 0 40 BDAB Cc1cc(C(=O)O)nc([C@@H]2CCCN2C)n1 72344433 JDWJMIYXUIJTTL-VIFPVBQESA-N 221.260 1.250 0 40 BDAB COc1ccc([C@H](N)C(=O)O)c(Cl)c1OC 72196615 VSMXBLRKRHFBIY-QMMMGPOBSA-N 245.662 1.442 0 40 BDAB CN(C)[C@H]1CCCC[C@H]1N(CCO)C1CC1 79423142 SQUWYBOMJCWVLV-QWHCGFSZSA-N 226.364 1.316 0 40 BDAB Cc1ccnc([C@@H]2CCCN2C(=O)CN(C)C)n1 72357389 NHXSCNCDUCCRPC-NSHDSACASA-N 248.330 1.010 0 40 BDAB O=Cc1ccc(N2CCC[C@@H](O)C2)cc1 42468899 ZOZNBTDPGYNJEM-GFCCVEGCSA-N 205.257 1.460 0 40 BDAB CC(C)Nc1ccc(N)cc1C(=O)NC1CC1 225452638 KHJFMVALFLWCDG-UHFFFAOYSA-N 233.315 1.981 0 40 BDAB CCOC(=O)c1nc(-c2ccc(C)cc2)n[nH]1 85385909 JPOMAQCZEYZCJI-UHFFFAOYSA-N 231.255 1.957 0 40 BDAB Cc1cc(NN)nc(-c2cccc(F)c2)n1 45918607 DSPAMQHZWXRJQW-UHFFFAOYSA-N 218.235 1.877 0 40 BDAB C[C@@H](NC1CCN(C)CC1)[C@@H]1CCOC1 132238625 YWOUFBRDUWRXKT-GHMZBOCLSA-N 212.337 1.095 0 40 BDAB COC(=O)[C@@H]1CC[C@@H]2C[C@@H]3CCCN2[C@@H]31 225801991 XCZNCHLNGSTIBT-ZDCRXTMVSA-N 209.289 1.422 0 40 BDAB O=C(O)[C@H]1c2ccoc2CCN1Cc1cc[nH]n1 530164653 BODVRNHSXAATBE-LLVKDONJSA-N 247.254 1.187 0 40 BDAB O=c1c(Cl)nccn1-c1ccccc1 44845764 HGVRFDXPDJPZMD-UHFFFAOYSA-N 206.632 1.886 0 40 BDAB C[C@H](O)c1ccn(CCN2CCCCC2)n1 194433985 OSFWUQAPVDJDDR-NSHDSACASA-N 223.320 1.422 0 40 BDAB COc1ccc(-c2oncc2CO)cc1 139293911 YSVIOJUWJPVRLG-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB CCOC[C@H](C)OC(=O)c1cccnc1C 190745334 AMEUODMYVSBPMD-VIFPVBQESA-N 223.272 1.972 0 40 BDAB CCOC(=O)C[C@H]1COc2cc(O)ccc21 82046669 QJFCPQCJCXZSOD-QMMMGPOBSA-N 222.240 1.821 0 40 BDAB Cc1ccoc1C(=O)N1C[C@H]2COC[C@H]2C1 96054934 SWJRFNURCPQXJG-AOOOYVTPSA-N 221.256 1.306 0 40 BDAB O=C1c2cccc(F)c2CN1[C@H]1CCNC1 98213962 KKEJUPUDAHEFJT-QMMMGPOBSA-N 220.247 1.143 0 40 BDAB CCOc1cc(OC)ccc1C(=O)OC 97053352 LVMLDFVHGLUFJT-UHFFFAOYSA-N 210.229 1.881 0 40 BDAB [O-][n+]1cccc2c1C[C@H]1CCCO[C@@H]1O2 252492942 MYAAVYCRRUEWIH-LDYMZIIASA-N 207.229 1.008 0 40 BDAB Cc1cc(CNCc2ccnn2C(C)C)n(C)n1 256049715 BBZLGJSISRTKER-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CCOC(=O)C[C@H](C(=O)OCC)n1cccc1 575410880 OYJTZEURCZPLKY-SNVBAGLBSA-N 239.271 1.546 0 40 BDAB Cc1cc(C(=O)NC[C@](C)(O)C2CC2)c(C)o1 62021574 OFMBFIZZNNORQZ-ZDUSSCGKSA-N 237.299 1.787 0 40 BDAB CN(C)S(=O)(=O)c1ccc2c(c1)NCCC2 68576764 KPZCJNTYEFJSIG-UHFFFAOYSA-N 240.328 1.295 0 40 BDAB in-vitro Cc1ccc(C(=O)N[C@H](C)CCC(=O)O)cc1 70310748 OQCZRTFVNCDGRP-SNVBAGLBSA-N 235.283 1.978 0 40 BDAB O=C([C@H]1CC=CCC1)N1Cc2cncnc2C1 96098283 MTKYBEIELAXOII-JTQLQIEISA-N 229.283 1.675 0 40 BDAB Cc1cc(NC(=O)CC2CCC2)nc(=O)[nH]1 96007587 BOJCYTMBAFSZFS-UHFFFAOYSA-N 221.260 1.207 0 40 BDAB Cc1ccc(F)cc1Cn1ncn(C)c1=O 97856106 WGJSANMUACUINJ-UHFFFAOYSA-N 221.235 1.078 0 40 BDAB Cc1nc(CN(C)C[C@H]2CCCCO2)co1 659851603 IVHBMNPTJKMVEH-GFCCVEGCSA-N 224.304 1.984 0 40 BDAB C[C@H]1CSC(SCCC(N)=O)=N1 89523367 CUIGFWDHMATMSV-YFKPBYRVSA-N 204.320 1.086 0 40 BDAB OC[C@@H]1CCCN(c2ccc(C3CC3)nn2)C1 1888834133 SSDPMAOIKPXYOD-SNVBAGLBSA-N 233.315 1.563 0 40 BDAB Cc1ccc2c(c1)CN[C@@H](CN(C)C)CO2 19219564 HRFOGLRNCLGEPG-LBPRGKRZSA-N 220.316 1.407 0 40 BDAB Cc1cc(C(=O)O)ccc1OC1COC1 165395932 KUGKHAVLINRAPL-UHFFFAOYSA-N 208.213 1.471 0 40 BDAB COc1cccnc1N1CCC(CO)CC1 160304465 FOGSAJRAEVTYJY-UHFFFAOYSA-N 222.288 1.299 0 40 BDAB Cn1ncc2c(=O)c(Br)c[nH]c21 156989363 UDSNYXFSTLIMBM-UHFFFAOYSA-N 228.049 1.024 0 40 BDAB COCCNc1ncccc1CC[C@@H]1CCCN1 607853111 TUPNQMNEDPILDQ-ZDUSSCGKSA-N 249.358 1.825 0 40 BDAB O=C(CC1CC1)N1CC[C@H](Oc2cnccn2)C1 225795282 DTBQHMGFDZXOCP-NSHDSACASA-N 247.298 1.256 0 40 BDAB Cc1cc(N2CCN(C)CC2)c(C)cc1N 167124395 JRYMILYBSHCNSP-UHFFFAOYSA-N 219.332 1.637 0 40 BDAB CC[C@H](C(=O)NCC(=O)N(C)C)c1ccccc1 27998403 KKLSLATWYMPCBU-LBPRGKRZSA-N 248.326 1.385 0 40 BDAB CN1C[C@H]2CN(C(=O)c3ccccc3)C[C@H]2C1 63527603 OFWWUNODGAZMAH-BETUJISGSA-N 230.311 1.320 0 40 BDAB O=c1c2nncn2ccn1-c1cccc(F)c1 2087030043 QMVDISQTUPVQDU-UHFFFAOYSA-N 230.202 1.019 0 40 BDAB Cc1nccnc1OC1CCN(C)CC1 585651973 TWRVWNQNIFTZPX-UHFFFAOYSA-N 207.277 1.258 0 40 BDAB O=C1NCCC[C@@H]1Oc1ccc(Cl)cn1 585655033 RSDVOWSQXQELND-QMMMGPOBSA-N 226.663 1.392 0 40 BDAB Cc1nc(C)c(C(=O)N[C@H]2COC[C@@H]2F)s1 585298803 JXBSEXCWMHQZBF-YUMQZZPRSA-N 244.291 1.227 0 40 BDAB CCN(Cc1ccccc1)C(=O)[C@@H](C)N 20300521 NUCTTXNLRMAMNJ-SNVBAGLBSA-N 206.289 1.382 0 40 BDAB C[C@H]1COCCN1C(=O)c1n[nH]c2ccccc12 40512379 QBFOMZVUEOXSCK-VIFPVBQESA-N 245.282 1.424 0 40 BDAB COc1cccc(CNC[C@@H]2CCCO2)c1 268580 IEMDSULAWKUBMN-ZDUSSCGKSA-N 221.300 1.964 0 40 BDAB in-vitro CN(C)C(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 167216 AOETWRLEPSRHLG-NEPJUHHUSA-N 225.288 1.197 0 40 BDAB CC1(C)c2ccccc2N2CC(=O)N(N)[C@@]21C 519197 GTIFKVGTAGFFJK-CYBMUJFWSA-N 231.299 1.216 0 40 BDAB biogenic COC(=O)C1(C(=O)OC)[C@H]2CC(C)=C(C)C[C@@H]21 1727555 IPAFXIZSPBPLGB-UWVGGRQHSA-N 238.283 1.695 0 40 BDAB CC(=O)N(C)[C@H](C)[C@H](O)c1ccccc1 2018439 ZZGMTCKULVMTDB-SKDRFNHKSA-N 207.273 1.587 0 40 BDAB CN(C)C(=O)Oc1ccc([C@H]2CCCN2C)cn1 2046766 WWJUDKWORQNUFC-LLVKDONJSA-N 249.314 1.909 0 40 BDAB COc1ccc(-c2noc(O)n2)c(OC)c1 21365100 OVWKEWHRXNFJFJ-UHFFFAOYSA-N 222.200 1.459 0 40 BDAB CCC(=O)N(CCCO)[C@H]1CCOC(C)(C)C1 4027022 WMCLKPGRHOQJAI-NSHDSACASA-N 243.347 1.565 0 40 BDAB biogenic N[C@@H]1CCN(c2cccc(C(F)(F)F)n2)C1 50244332 BFXAPMQJGGCUSI-SSDOTTSWSA-N 231.221 1.638 0 40 BDAB COc1ccc(-c2nc(CCN)no2)cc1 8729372 GVPWXDNPZKWKFD-UHFFFAOYSA-N 219.244 1.246 0 40 BDAB O=C(O)CC[C@@H]1[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 104150788 WTOAIPITSVSPIO-OORONAJNSA-N 210.229 1.374 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@H](C)NC(C)=O 33019221 KQKNAYSEKNMBKD-ONGXEEELSA-N 226.320 1.302 0 40 BDAB C[C@H](NC(=O)CSc1ccccc1)C(=O)O 33434592 GGQHBMGKIUWBHB-QMMMGPOBSA-N 239.296 1.368 0 40 BDAB CCCCCC(=O)N(C)CC(=O)NC1CC1 41998283 UOKOAKSRCUTPSR-UHFFFAOYSA-N 226.320 1.304 0 40 BDAB C[C@H]1C=C(C(F)F)NC(=S)[C@H]1C#N 9426705 IXWXBLZGRVZYPU-WHFBIAKZSA-N 202.229 1.842 0 40 BDAB COc1ccc([C@H]2NN=C3NC(=O)S[C@H]32)cc1 104832044 NQVPTRDENBMXIQ-BDAKNGLRSA-N 249.295 1.478 0 40 BDAB CCCN1CCN(CC[C@@H]2CCCNC2)CC1 51918823 JXZNNISLWDGZRL-AWEZNQCLSA-N 239.407 1.404 0 40 BDAB O=C(N[C@@H]1CCN2CCCC[C@H]12)c1ccco1 46995098 FOXWULJUWSIXDG-GHMZBOCLSA-N 234.299 1.636 0 40 BDAB CCCCNC(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 103852416 WLEGEGSGFTYHMK-HHKYUTTNSA-N 237.299 1.100 0 40 BDAB CN(C)C[C@@H]1C(=O)[C@@H]2C[C@@H]1[C@H]1CCC[C@@H]12 100718674 NGVULNLBXHSZGF-HGCLJGPKSA-N 207.317 1.799 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)C1 34926431 SOMJPPGYJWKMIA-OPRDCNLKSA-N 239.315 1.602 0 40 BDAB in-vitro CC1(C)NN2C(=O)O[C@]3(C)CC[C@@H]1[C@]23C 100870802 WVBJXKMGVCVNFF-XROYCOCOSA-N 210.277 1.663 0 40 BDAB COC(=O)[C@H](O)c1c(F)cccc1Cl 50974512 UJNVDFTVBOVNSW-MRVPVSSYSA-N 218.611 1.686 0 40 BDAB O=C(O)c1cnc(Cc2cccnc2)nc1 54856954 KOTKPLSDCFGMJC-UHFFFAOYSA-N 215.212 1.161 0 40 BDAB Cc1cc(N)cc2c1N(C)C(=O)C2(C)C 57341403 GTNVYRKTYDEQPO-UHFFFAOYSA-N 204.273 1.831 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1ccccc1Cl 62712983 AEVYINNWPVDCNX-XVKPBYJWSA-N 211.648 1.609 0 40 BDAB CON(C)C(=O)[C@@H](c1ccccc1)N1CCCC1 57910624 PBFLUUSIWRGZOR-CYBMUJFWSA-N 248.326 1.843 0 40 BDAB Cc1c(C(=O)O)cccc1-n1cnnc1 61858033 HKFBOSRXUFXSIZ-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB COC(=O)N[C@H](C)c1nc2ccccc2[nH]1 10381638 NMERIHPCULCYRU-SSDOTTSWSA-N 219.244 1.980 0 40 BDAB CCOC(=O)CCC(=O)c1cccnc1 2379080 PCCAREBWDSOBIW-UHFFFAOYSA-N 207.229 1.608 0 40 BDAB in-vitro COCC(=O)NC[C@@H]1CCCc2ccccc21 29107456 FSWRSBAADFEPER-LBPRGKRZSA-N 233.311 1.869 0 40 BDAB COc1cc2c(cc1OC)CN(C=O)CC2 38293661 ARFLPTKBAXCEKC-UHFFFAOYSA-N 221.256 1.218 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccccn2)[C@@H]1CN 70176199 BUFLXZIOVJJROB-CMPLNLGQSA-N 233.315 1.281 0 40 BDAB Cc1nc(-c2ccccn2)sc1C(N)=O 4090393 PVLBMWTVKLDRDI-UHFFFAOYSA-N 219.269 1.612 0 40 BDAB C[C@@H](c1ccc(F)cc1)N1CC[C@@H](N)C1=O 49649260 DABKZTKKXDLJCG-GZMMTYOYSA-N 222.263 1.446 0 40 BDAB in-vitro O=C(NCCn1ccnc1)c1cc(C2CC2)on1 65411666 WGSZOXVJSTUCRB-UHFFFAOYSA-N 246.270 1.179 0 40 BDAB CCC(=O)Nc1nnc(SCCOC)s1 4510453 QTXVLTYDQRPHCN-UHFFFAOYSA-N 247.345 1.625 0 40 BDAB c1ccc(Cn2ccnc2-c2nn[nH]n2)cc1 5425471 YIMUZODUAWKOQL-UHFFFAOYSA-N 226.243 1.112 0 40 BDAB in-man COc1ccc(Cc2noc(CO)n2)cc1 82583387 WMDPTQOFDHOKHS-UHFFFAOYSA-N 220.228 1.161 0 40 BDAB CCC(CC)N1C(=O)[C@H](C)NC1=S 15524869 TUVJDGJYQLREDI-LURJTMIESA-N 200.307 1.280 0 40 BDAB CNC(=O)CCN1CC[C@@H](CC(C)C)C1 80643381 WOJDTLHHXLIPEU-NSHDSACASA-N 212.337 1.491 0 40 BDAB CCc1nnc(NC(=O)CSC)s1 9154898 DXGKUBXEPJKWJU-UHFFFAOYSA-N 217.319 1.402 0 40 BDAB Cc1nn2c(c1Br)CNCC2 83299412 VNWHQOGRMNLNEF-UHFFFAOYSA-N 216.082 1.057 0 40 BDAB O=C(O)C[C@](O)(c1ccco1)C(F)(F)F 9458199 GAAVCWCVXAPSKM-ZETCQYMHSA-N 224.134 1.504 0 40 BDAB in-vitro O=C(Nc1cccnc1)Nc1cnsn1 9504288 VVQHEOZPYZPKNX-UHFFFAOYSA-N 221.245 1.577 0 40 BDAB CCc1noc(-c2cccc(OCC(=O)O)c2)n1 22119955 SFUUMXJSZQWAAY-UHFFFAOYSA-N 248.238 1.762 0 40 BDAB CC(C)[C@@H](O)Cc1nc([C@H]2CCCO2)no1 83715274 VCUPJXUKMIDKEK-DTWKUNHWSA-N 226.276 1.481 0 40 BDAB C[C@H](NC(=S)NC1CCN(C)CC1)C1CC1 84636407 AIXQZPNXZZWJFJ-VIFPVBQESA-N 241.404 1.343 0 40 BDAB COC(=O)C[C@@H](C)C(=O)N[C@H](C)C(C)(C)C 84636906 GELWZQVKCBYMRP-RKDXNWHRSA-N 229.320 1.736 0 40 BDAB CCC(C)(C)C(=O)NCCCO[C@H]1CCOC1 84718816 CQXBEKNOSIUMHF-NSHDSACASA-N 243.347 1.734 0 40 BDAB O=C(Cc1csc2nccn12)N1CCCC1 95419025 NPHPEWCGRHOCTD-UHFFFAOYSA-N 235.312 1.561 0 40 BDAB Cn1c(=O)[nH]c2cccc(Br)c21 98178388 RTGYXYYWJABYDE-UHFFFAOYSA-N 227.061 1.629 0 40 BDAB Cc1noc(C)c1CNCCn1ccnc1 88413076 KMLCULRAAWIVHH-UHFFFAOYSA-N 220.276 1.278 0 40 BDAB CC(C)(CO)CCCNC(=O)N1CCC1 86404615 STNSWHPNFKHLLJ-UHFFFAOYSA-N 214.309 1.200 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)c1cc(C)n[nH]1 68214629 VFEOQZAUATWYIW-SNVBAGLBSA-N 237.303 1.217 0 40 BDAB CCN1CCN(Cc2ccccc2CN)CC1 21952122 QHKAVVIOVVXKHH-UHFFFAOYSA-N 233.359 1.283 0 40 BDAB COCCCOCCC1CCNCC1 37747445 RUEBWKBUQRKCCF-UHFFFAOYSA-N 201.310 1.429 0 40 BDAB CCC(=O)N1CCC(c2noc(C)n2)CC1 67881325 LWAKCKSNYNMMBY-UHFFFAOYSA-N 223.276 1.494 0 40 BDAB COc1cc([N+](=O)[O-])cc2c(CCN)c[nH]c12 34132419 GRDFVNHLZCEGOR-UHFFFAOYSA-N 235.243 1.586 0 40 BDAB COC(=O)/C(=C/N(C)C)c1ccc(O)cc1 72233364 SUCQTUXCYBEFOC-DHZHZOJOSA-N 221.256 1.468 0 40 BDAB COc1cc(C[C@@H](C)C(=O)O)cc(OC)c1 32303145 FRELPDYZPNNWJO-MRVPVSSYSA-N 224.256 1.967 0 40 BDAB O=C(N[C@H](CO)c1ccccc1)c1cccnc1 32100126 GVAGXQABWQYMQS-CYBMUJFWSA-N 242.278 1.545 0 40 BDAB CCOC(=O)c1c(C)[nH]c2c(ccn2C)c1=O 218475915 NHHGJXBZEZPDFK-UHFFFAOYSA-N 234.255 1.352 0 40 BDAB Cn1c(-c2cccs2)cc(C(=O)O)cc1=O 71545329 SETSMCZMPWUNLD-UHFFFAOYSA-N 235.264 1.812 0 40 BDAB COC(=O)c1cc2c(oc1=O)CCCC2 39375246 CRELQANCNFEVAG-UHFFFAOYSA-N 208.213 1.305 0 40 BDAB Cc1nc(CN[C@@H](C)Cn2cccn2)oc1C 42539831 DPPCPPFDMIHTHA-VIFPVBQESA-N 234.303 1.666 0 40 BDAB CCOC(=O)c1cc(C(C)=O)ccc1O 39643396 VGKYNVLECUYQIL-UHFFFAOYSA-N 208.213 1.772 0 40 BDAB CC(C)(C)CC(=O)N1CC(Nc2ncccn2)C1 238875799 NZXMBMYRZACJKF-UHFFFAOYSA-N 248.330 1.536 0 40 BDAB Nc1cc(-c2cccc(N3CCOCC3)c2)no1 89211596 USPFYCZKLJATSI-UHFFFAOYSA-N 245.282 1.760 0 40 BDAB Nc1cc(Br)cc(CO)c1 89065297 KSLCHLFQRCSTCR-UHFFFAOYSA-N 202.051 1.524 0 40 BDAB NCCc1nc2c(c(C(F)(F)F)n1)CCCC2 44373133 NXPBYKOZDURIJC-UHFFFAOYSA-N 245.248 1.875 0 40 BDAB O=C(O)C1(c2ccccc2)CCC(O)CC1 84249280 CJANDZDTFQKEPQ-UHFFFAOYSA-N 220.268 1.944 0 40 BDAB Cc1ccc(C(=O)O)n1-c1nccs1 223747387 PDDQAWLSDBGIMW-UHFFFAOYSA-N 208.242 1.940 0 40 BDAB CCn1cc([C@@H]2CN(C3CCC3)CCO2)cn1 194837808 GVFMVKZDSLHQKI-ZDUSSCGKSA-N 235.331 1.829 0 40 BDAB CCCN(C)[C@H]1CCc2nc(N)sc2C1 140563077 RNWBNRZXNONMMV-QMMMGPOBSA-N 225.361 1.924 0 40 BDAB CC(=O)Nc1c(C)nc(N(C)C)nc1C 96098504 ZLGLZGKEZFTXGU-UHFFFAOYSA-N 208.265 1.118 0 40 BDAB Fc1cccc(N2C[C@H]3CCN[C@H]3C2)c1 96054054 JVGSNYPJISMGIN-SKDRFNHKSA-N 206.264 1.624 0 40 BDAB CC[C@@H]1CCN1C(=O)C1(CF)CCOCC1 335552233 AWMKGOTVHYIKJN-SNVBAGLBSA-N 229.295 1.764 0 40 BDAB CCOc1c(F)cc(CCO)cc1F 95731733 ZQBZHPIKTCJXNA-UHFFFAOYSA-N 202.200 1.898 0 40 BDAB COc1cccc2c1[C@@H](CC(=O)O)CO2 258131035 PUZKYLCWENTJNY-ZETCQYMHSA-N 208.213 1.646 0 40 BDAB CC(C)OC(=O)/C=C\C(=O)OC(C)C 100023488 FNMTVMWFISHPEV-WAYWQWQTSA-N 200.234 1.446 0 40 BDAB CCOC(=O)c1ccccc1CN(C)C 95634600 BWHLIBWTRZFBBJ-UHFFFAOYSA-N 207.273 1.925 0 40 BDAB Cc1nsc(C(=O)N[C@H]2CC23CC3)n1 818096919 XAXDRGFSPPAAKT-LURJTMIESA-N 209.274 1.129 0 40 BDAB Nc1cc(-c2ccc3c(c2)CCO3)no1 50892341 YKSANJHOOYXXJP-UHFFFAOYSA-N 202.213 1.859 0 40 BDAB O[C@H]1CCc2cc(Br)cnc21 66354283 OKOCPAPHUOPWDC-ZETCQYMHSA-N 214.062 1.824 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1CO 72208834 ROEMZCLHRRRKGF-JGVFFNPUSA-N 219.256 1.326 0 40 BDAB in-vitro COCCN1[C@@H](C)CN(CCSC)C[C@@H]1C 95434256 IJJGMTKXUGXNEA-RYUDHWBXSA-N 246.420 1.390 0 40 BDAB CCOC(=O)[C@@H]1CCC(=O)C(F)(F)C1 606301506 ZZTPAENOSYXORX-ZCFIWIBFSA-N 206.188 1.554 0 40 BDAB O=C(O)[C@@]1(CCO)CCN(Cc2ccccc2)C1 4203336 VLBLJQBGEIDVEL-CQSZACIVSA-N 249.310 1.346 0 40 BDAB Cc1cnn(-c2cc(C(F)(F)F)ncn2)c1 1565521851 CCBUFMIMJWGYFL-UHFFFAOYSA-N 228.177 1.990 0 40 BDAB CC(C)N1CCN(C(=O)NC(C)(C)C)CC1 136069744 WTAAVNWPVKSILB-UHFFFAOYSA-N 227.352 1.521 0 40 BDAB CC1(C)[C@H]2C[C@@](C)(O)[C@H](N3CCOCC3)C[C@H]21 33786361 HVRQERLSFXJEBV-GFQSEFKGSA-N 239.359 1.504 0 40 BDAB biogenic,in-vitro COc1ccccc1OC[C@@H]1COC(=O)O1 34335815 YZXWOTFONXXTKG-MRVPVSSYSA-N 224.212 1.609 0 40 BDAB in-vitro CN(C)C1=CC(=O)N[C@@H](c2ccccc2)C1 5567077 IOUZWBATAYRXNT-GFCCVEGCSA-N 216.284 1.693 0 40 BDAB CN(C)C(=O)[C@H]1Cc2ccccc2S1 12553565 UTKMINUYQWFWHX-SNVBAGLBSA-N 207.298 1.792 0 40 BDAB Cc1cc(OCCCN(C)C)ccc1N 14630771 ZOFALDSUPNCABI-UHFFFAOYSA-N 208.305 1.908 0 40 BDAB c1cnc2c(NC3CCCC3)ncnc2n1 169269355 KAHOKQSQKBAUEA-UHFFFAOYSA-N 215.260 1.774 0 40 BDAB CCC(=O)N(C)[C@@H]1CCCN(c2ccccn2)C1 205690856 VZTJWWPKUPBNMR-GFCCVEGCSA-N 247.342 1.919 0 40 BDAB COCC(=O)Nc1c(C(N)=O)oc2ccccc12 4851888 WEQQQSDTJYSSGS-UHFFFAOYSA-N 248.238 1.117 0 40 BDAB CCOc1cc2nc[nH]c(=O)c2cc1OCC 35904908 CAKNVIMJJNHQLR-UHFFFAOYSA-N 234.255 1.721 0 40 BDAB in-vitro Nc1nccnc1C(=O)NC1CCCCCC1 32860434 SEUYATCHJFGBQJ-UHFFFAOYSA-N 234.303 1.511 0 40 BDAB CCN1Cc2cccc(C(=O)O)c2C1=O 6737225 ACMIDQFSQCNVRL-UHFFFAOYSA-N 205.213 1.361 0 40 BDAB CCCC(=O)N1CC(OCC(F)(F)F)C1 407947151 UVHHCQXYDZMZIU-UHFFFAOYSA-N 225.210 1.576 0 40 BDAB CSCC[C@H](O)CNC(=O)C1CCC1 1775967282 YQIZMXKXWYIGMF-VIFPVBQESA-N 217.334 1.017 0 40 BDAB Cn1cnc(OC2Cc3ccccc3C2)cc1=O 585651335 CUIODBKNXLKKNG-UHFFFAOYSA-N 242.278 1.327 0 40 BDAB O=C(O)c1ccc(CNC[C@@H]2CCCO2)cc1 10474515 ZDEDVQHLYSGNFB-LBPRGKRZSA-N 235.283 1.653 0 40 BDAB CC1=NN(C(=O)C2CC2)[C@](O)(C(F)(F)F)C1 81381 VKZAOVGRJUDSSJ-MRVPVSSYSA-N 236.193 1.256 0 40 BDAB COCc1ccc(C(=O)N[C@@H](C)COC)cc1 40460875 ZRYGOGYPPYYDOP-JTQLQIEISA-N 237.299 1.598 0 40 BDAB CS(=O)(=O)Cc1coc(-c2ccccc2)n1 40528782 VWYSFNAELOGCBJ-UHFFFAOYSA-N 237.280 1.886 0 40 BDAB COC(=O)c1scc2c1OCCO2 269636 DEZUSZMWEWAYSI-UHFFFAOYSA-N 200.215 1.306 0 40 BDAB Cc1nn(-c2cccc[n+]2C)c2ncccc12 151235 VHWVMNPQXMCWLA-UHFFFAOYSA-N 225.275 1.553 0 40 BDAB CC[C@H](C)C(=O)NC[C@H](O)Cc1ccccc1 71856896 MISLDYJYMLDYPR-WCQYABFASA-N 235.327 1.752 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCC(=O)OC1CCCC1 71843897 ACJCWESSMFSMIZ-GXSJLCMTSA-N 239.315 1.635 0 40 BDAB CNc1nc(SC)nc2[nH]c(C)nc12 1845493 ZYLAXQNAIQVUCL-UHFFFAOYSA-N 209.278 1.425 0 40 BDAB CCCC(=O)OC[C@@H]1COCOC1(C)C 2045302 QVQXVEGXRBHORW-VIFPVBQESA-N 216.277 1.729 0 40 BDAB COC(=O)C[C@@H](c1ccccc1)[C@@H](C)N 4859904 MLCSAVAZPSLPIN-MWLCHTKSSA-N 207.273 1.681 0 40 BDAB COCCCNC(=O)c1cccc(N)c1C 8703636 GQDPIJMSVZFLSJ-UHFFFAOYSA-N 222.288 1.344 0 40 BDAB O=C(NCc1ccncc1)c1cscn1 41499282 YRSJESYUTQGOEG-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB C=CCn1ccn(-c2cccc(F)c2)c(=O)c1=O 22726069 OWIYAYDLVSDBED-UHFFFAOYSA-N 246.241 1.324 0 40 BDAB COc1ccc(C)cc1CNCCn1cccn1 42351669 DPKQWIVFQRUINC-UHFFFAOYSA-N 245.326 1.990 0 40 BDAB NC(=O)COc1cccc2c1CCCC2=O 75877592 CTXRQYPSIGMWKM-UHFFFAOYSA-N 219.240 1.070 0 40 BDAB Cc1noc(C)c1C(=O)N1C[C@@H](C)O[C@H](C)C1 3105251 NLLSVKJCTSHIHX-HTQZYQBOSA-N 238.287 1.541 0 40 BDAB CN1CCC(NC(=O)NCc2ccccc2)CC1 34633171 AKDVIBSKYMOOKH-UHFFFAOYSA-N 247.342 1.580 0 40 BDAB COc1ccc(CNCCC(=O)O)cc1OC 1686625 QVZCXKFEFBZSFG-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB biogenic CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H]1C(=O)O 107260097 BUNHNBQISAFFOR-RNFRBKRXSA-N 233.239 1.419 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](C1)C2N 100128027 HLEQZRPOOJVDHJ-RKDXNWHRSA-N 226.320 1.591 0 40 BDAB CCO[C@@H](C)C(=O)NCc1cn2ccccc2n1 58183123 MOSTXZXTRBWHTK-JTQLQIEISA-N 247.298 1.376 0 40 BDAB C[C@@H](C(N)=O)N1CC=C(c2ccc(F)cc2)CC1 58315802 FFBVMGCMWDEINQ-JTQLQIEISA-N 248.301 1.789 0 40 BDAB CC(C)CNC(=O)[C@H](C)Sc1nncs1 12791963 LAYXVYSLAZMJFK-ZETCQYMHSA-N 245.373 1.791 0 40 BDAB CC1(C)C[C@@H](C(=O)O)[C@@H](CCC(=O)O)CO1 4026107 FJFJDSUKLADSJK-JGVFFNPUSA-N 230.260 1.367 0 40 BDAB biogenic O=C(Nc1ccc(O)cc1F)[C@H]1CCOC1 82879330 OFPLWQOKEPGGFL-ZETCQYMHSA-N 225.219 1.506 0 40 BDAB CC(C)(C)OC(=O)N1CC(c2ncc[nH]2)C1 66054676 MYJQGRRBPAEGGW-UHFFFAOYSA-N 223.276 1.744 0 40 BDAB in-vitro CCc1c(C)nc2sc(NC)nn2c1=O 6604093 WLGYBRHVFRJBMX-UHFFFAOYSA-N 224.289 1.064 0 40 BDAB Cc1cc(N)ccc1OCCCN(C)C 14630460 QGUJSRWOGIUJMJ-UHFFFAOYSA-N 208.305 1.908 0 40 BDAB in-vitro Cc1cccc(C(=O)NCCCC(=O)O)c1 5754941 NJZXFJSZADKBGZ-UHFFFAOYSA-N 221.256 1.590 0 40 BDAB Nc1nnc(-c2cc(F)c(F)cc2Cl)[nH]1 15081673 YQJUCITZWSCAGA-UHFFFAOYSA-N 230.605 1.986 0 40 BDAB COc1cccc(N2C(=O)[C@H](C)NC2=S)c1 15569288 AVPKOICQMKYKGZ-ZETCQYMHSA-N 236.296 1.305 0 40 BDAB CN1CCC(COc2ccccc2N)CC1 67800843 XMKAYJYRKAZECY-UHFFFAOYSA-N 220.316 1.989 0 40 BDAB CCc1nn2c(-c3cnccn3)nnc2s1 9341537 CNFVXWCCEAPEMG-UHFFFAOYSA-N 232.272 1.205 0 40 BDAB CC(=O)c1ccc(C(=O)NC2CC2)s1 7952986 OSUPUNMZTKDMLE-UHFFFAOYSA-N 209.270 1.843 0 40 BDAB CN(C)[C@H]1CC[C@H](NC(=O)c2ccco2)C1 93994611 RUJOHXKPEJGOIF-UWVGGRQHSA-N 222.288 1.492 0 40 BDAB COc1ccc(F)c(CNC2CCNCC2)c1 67802744 GAGSABXSNNFMND-UHFFFAOYSA-N 238.306 1.676 0 40 BDAB CSCc1nc2cc(F)ccc2c(=O)[nH]1 97085261 IQJPGVRMVZYUOT-UHFFFAOYSA-N 224.260 1.925 0 40 BDAB c1n[nH]nc1SCCOC[C@H]1CCCO1 97014326 LAEHVBDRKKWRJX-MRVPVSSYSA-N 229.305 1.092 0 40 BDAB CCOCCN(C)C(=O)Nc1ccncc1F 97135641 YBIVMDZJGFUWHC-UHFFFAOYSA-N 241.266 1.721 0 40 BDAB CC(C)CN(C(=O)[C@H]1CCCO1)C1CC1 97214281 OJIGZOHLAZZELI-LLVKDONJSA-N 211.305 1.812 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(F)cc1F 28211014 QGPRJYAHZCXEML-SSDOTTSWSA-N 229.226 1.730 0 40 BDAB CC(=O)N1CCCN(C2CCCC2)CC1 95399402 ICQQCSKWIXWVLL-UHFFFAOYSA-N 210.321 1.483 0 40 BDAB Cc1ccc(C(=O)N2CCCN(C)CC2)nc1 95435244 IBYNZQCCFPZTIP-UHFFFAOYSA-N 233.315 1.168 0 40 BDAB Cn1cccc(NC(=O)c2ccsc2)c1=O 74020271 PTRDAHFQKQFMSQ-UHFFFAOYSA-N 234.280 1.699 0 40 BDAB CC(C)(O)[C@@H]1CCCN1Cc1nccs1 95978836 UKMVNXMCWCKWRV-VIFPVBQESA-N 226.345 1.878 0 40 BDAB Cc1ccc2c(c1)[C@@H](C(=O)O)C[C@H](O)N2 74934382 VJGAWZSNPBFKST-WPRPVWTQSA-N 207.229 1.297 0 40 BDAB Cc1c(NC(=O)C2CCCC2)cnn1C 28575060 DTXYRLUBMYLOLR-UHFFFAOYSA-N 207.277 1.857 0 40 BDAB Nc1nc(-c2ccccc2)nc(N)c1N=O 4429450 BECPHSCHRNDJSB-UHFFFAOYSA-N 215.216 1.706 0 40 BDAB CCc1cnc(C)nc1NC[C@@H]1CCCNC1 65403386 FRIVSJIELNYEHQ-LLVKDONJSA-N 234.347 1.759 0 40 BDAB O=C(O)c1coc(I)c1 39947698 OGBSWQDBYWBAOL-UHFFFAOYSA-N 237.980 1.582 0 40 BDAB COc1ccc(Cn2ccnc2N)cc1 37483171 QITMWFGOHWCWPU-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB COc1cc(CCN(C)C)cc(OC)c1OC 1713145 BTSKBPJWJZFTPQ-UHFFFAOYSA-N 239.315 1.817 0 40 BDAB biogenic Cn1nc(N)cc1COCc1ccco1 408717291 XZWQAEJSNLYOJT-UHFFFAOYSA-N 207.233 1.312 0 40 BDAB C[C@@H]1CN(Cc2ccccc2F)CCN1 71511154 UONVHGUETUAYJV-SNVBAGLBSA-N 208.280 1.619 0 40 BDAB Cc1nc(N2CCN(C(C)C)CC2)ccc1CN 72224746 VZQGVFQNPWFSAL-UHFFFAOYSA-N 248.374 1.379 0 40 BDAB Nc1ccc(-c2nc3ncccc3o2)cn1 75878122 UJTYTYSZPONDGH-UHFFFAOYSA-N 212.212 1.867 0 40 BDAB NC[C@@H](CO)[C@H](c1ccccc1)N1CCCC1 72210324 GIZJALXYCUENPH-KBPBESRZSA-N 234.343 1.391 0 40 BDAB N[C@@H]1CCC[C@H]1NCc1ccc2c(c1)OCO2 218871931 SWMLYUSDTCZHHV-GHMZBOCLSA-N 234.299 1.385 0 40 BDAB CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O 39093203 OXVUGSGNURZEOU-SFYZADRCSA-N 203.282 1.671 0 40 BDAB CC(C)N(CCO)Cc1cncs1 79422001 KFJXDESDRPJRKZ-UHFFFAOYSA-N 200.307 1.346 0 40 BDAB CC(C)c1nc(-c2ccc(O)c(N)c2)n[nH]1 72237548 GSGMZFDSEDLVSL-UHFFFAOYSA-N 218.260 1.883 0 40 BDAB Cc1csc(S[C@@H]2CCN(C)C2=O)n1 78757681 OKXYKKFAOCZYGC-SSDOTTSWSA-N 228.342 1.774 0 40 BDAB COc1cc(C(=N)NO)ccc1-n1cnc(C)c1 72233458 HIBXJFZYGJNETC-UHFFFAOYSA-N 246.270 1.493 0 40 BDAB CNc1nccc(-c2ccc(C(=O)O)s2)n1 221053918 FUQLAWGCJDWGQE-UHFFFAOYSA-N 235.268 1.945 0 40 BDAB O=C1CCCC[C@@H](c2cc(C(=O)O)ccn2)N1 85385362 RDHCEJBLPRCBPF-VIFPVBQESA-N 234.255 1.511 0 40 BDAB O=C([C@@H]1CCCO1)N1C[C@H]2CC=CC[C@H]2C1 89598120 IYSNEWNFTNJBSP-TUAOUCFPSA-N 221.300 1.590 0 40 BDAB Cc1ccc(C[C@@H](C(=O)O)N(C)C)cc1 41215790 GSYAJUGJYKWTTL-NSHDSACASA-N 207.273 1.552 0 40 BDAB CCCn1nnc(-c2ccc(N)cc2)n1 225795011 TYBHWUNAKLXPPV-UHFFFAOYSA-N 203.249 1.332 0 40 BDAB OC1(Cc2ccccc2Cl)CCNCC1 41246440 NCWRTOFQYXFELN-UHFFFAOYSA-N 225.719 1.997 0 40 BDAB COC(=O)c1cc(-c2cccs2)nn1C 83178713 PVRVZBPZLZYXCP-UHFFFAOYSA-N 222.269 1.935 0 40 BDAB CCNC(=O)c1cc(N)ccc1NC(C)C 225452473 GXAAJJIDZZGCTG-UHFFFAOYSA-N 221.304 1.839 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)C(C)(C)C 48433041 IMLATTFOCKRWBO-JTQLQIEISA-N 213.321 1.918 0 40 BDAB COc1cc(C(=O)O)cc(CC(=O)O)c1OC 225723899 JGUPVTHAXLNZAR-UHFFFAOYSA-N 240.211 1.029 0 40 BDAB O=c1c2ccccc2cnn1C[C@H]1CCCCN1 43494179 VDBYIKWBBIYPLD-GFCCVEGCSA-N 243.310 1.539 0 40 BDAB CC(C)[C@H]1C(=O)NCC(=O)N1Cc1ccccc1 82958812 ZUABIBXKVANWKE-ZDUSSCGKSA-N 246.310 1.170 0 40 BDAB C[C@H](O)c1c(Cl)nc(N)nc1Cl 142123637 YHLUIIMBIWJEFP-REOHCLBHSA-N 208.048 1.419 0 40 BDAB N[C@H]1CCCN(CCCN2CCCCC2)C1 96523554 YOZAZXAPKQMJTN-ZDUSSCGKSA-N 225.380 1.286 0 40 BDAB CCn1nc(Br)ccc1=O 98213607 LSDRHEVIBSQDKY-UHFFFAOYSA-N 203.039 1.026 0 40 BDAB O=C(CC1=NCCN1)Nc1cc(F)ccc1F 96306104 GOWLAFFYMVXTDN-UHFFFAOYSA-N 239.225 1.295 0 40 BDAB COC(=O)c1n[nH]c2cc(OC)c(OC)cc12 90513746 JDPBDAXMQKSZGW-UHFFFAOYSA-N 236.227 1.367 0 40 BDAB CCOC(=O)c1cc(OC)nc(OC)c1 238260334 HPFDJKPSNCTYFG-UHFFFAOYSA-N 211.217 1.276 0 40 BDAB CN[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21 242592228 ONIWGZRBYOFFRX-ITGUQSILSA-N 202.301 1.336 0 40 BDAB CC(=O)N[C@H]1CC[C@H](N(CCN)C(C)C)CC1 242495391 GDNVSMPNPIXIRI-JOCQHMNTSA-N 241.379 1.103 0 40 BDAB CC(C)Cn1cc(-c2ccccn2)nn1 656442973 MSCUPHDUAQRZEZ-UHFFFAOYSA-N 202.261 1.996 0 40 BDAB CCCCOC(=O)CN1C(=O)CSC1=O 48727948 OMFJISFDKINORJ-UHFFFAOYSA-N 231.273 1.025 0 40 BDAB CN(C[C@@H]1CC(C)(C)CO1)c1ccn(C)n1 878450526 VWXFLRCBGREJMU-JTQLQIEISA-N 223.320 1.671 0 40 BDAB O=C(/C=C/c1ccco1)NCCn1ccnc1 69457299 YXEZOHJFSCDPCD-ONEGZZNKSA-N 231.255 1.306 0 40 BDAB O[C@@H]1Cc2ccccc2[C@@H]1Nc1ncccn1 67448134 POAXVFIPLHHBNS-NEPJUHHUSA-N 227.267 1.547 0 40 BDAB Oc1ccc(C(F)(F)C(F)(F)F)nn1 91252379 OXNXTQSWPAURFX-UHFFFAOYSA-N 214.093 1.836 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CNC[C@H]1C2 100771714 QRRODJVINUPBBD-AEJSXWLSSA-N 226.320 1.509 0 40 BDAB C[C@H](CCCO)N[C@@H]1CCCSC1 87358209 CRDSZVDHCHZDDR-NXEZZACHSA-N 203.351 1.633 0 40 BDAB CC(=O)COCCOCC(F)(F)F 1083807064 XOGQMOCFWHRPGG-UHFFFAOYSA-N 200.156 1.171 0 40 BDAB CNc1snc(C)c1C(=O)NCCCOC 27690246 XSUQEWMJXIGBOO-UHFFFAOYSA-N 243.332 1.260 0 40 BDAB Cn1c2ccc(F)cc2c2ncnc(O)c21 1888930578 DSLIZDNCRUSFAC-UHFFFAOYSA-N 217.203 1.966 0 40 BDAB Cc1cccc(NC(=S)NNC(N)=S)c1 5331051 RYWQHTOPKXTPAV-UHFFFAOYSA-N 240.357 1.030 0 40 BDAB O=C(O)C=Cc1ccc(Br)nc1 1857775661 MZIMKUQFGDVIID-UHFFFAOYSA-N 228.045 1.942 0 40 BDAB COc1ncccc1CNCc1c(C)n[nH]c1C 37650267 JHBHVBYUZIXIJS-UHFFFAOYSA-N 246.314 1.720 0 40 BDAB COc1cc(Br)nc(OC)c1N 521396153 UJQYANZWTNOYKB-UHFFFAOYSA-N 233.065 1.444 0 40 BDAB COc1cccc(NC(=O)[C@@H]2CC[C@H](N)C2)c1 97092540 UUCJWBLAOLUTBJ-ZJUUUORDSA-N 234.299 1.761 0 40 BDAB O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1 20213288 ZTGRIBGFGIRUEH-UHFFFAOYSA-N 240.646 1.568 0 40 BDAB CC(C)=CC(=O)NCc1ccc(C(=O)O)cc1 20587517 ZSKPQMDSJZKSRG-UHFFFAOYSA-N 233.267 1.967 0 40 BDAB in-vitro Cc1ncc(CN2CC[C@H](N)[C@@H](C)C2)s1 101425192 FLXPPMPDOUJTDI-KWQFWETISA-N 225.361 1.621 0 40 BDAB in-vitro CCOC(=O)c1cc(NC(C)=O)cn1C 1573946 PCNDTABSAUZSMR-UHFFFAOYSA-N 210.233 1.160 0 40 BDAB COc1ccc2c(c1)SC1=NNC(=O)CN12 1588313 HPOOGDXOMSEYFE-UHFFFAOYSA-N 235.268 1.008 0 40 BDAB CC(=O)OC(C)(C)C(=O)Oc1ccccc1 1688344 NSWWZAPYORYSMM-UHFFFAOYSA-N 222.240 1.934 0 40 BDAB CC(C)CNC(=O)C(=O)Nc1ccccc1 3072896 KOOLZZSFOVHIFL-UHFFFAOYSA-N 220.272 1.397 0 40 BDAB COc1ccc(CNC(=O)c2cc(C)no2)cc1 6738075 XMHJETORDQLARZ-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB CCN(Cc1ccccc1)C(=O)[C@H](C)N 11957462 NUCTTXNLRMAMNJ-JTQLQIEISA-N 206.289 1.382 0 40 BDAB CNC(=O)C[C@H](CC(=O)O)c1ccccc1 57513660 SFKCXYACNRNCFE-SNVBAGLBSA-N 221.256 1.381 0 40 BDAB CC1CCC(CO)(NCC(F)F)CC1 53118921 BJJZMUPYAGUZNG-UHFFFAOYSA-N 207.264 1.782 0 40 BDAB in-vitro CN(C)C(=O)CN(C)[C@H]1CCc2ccccc21 42635109 POQBUYGLBPKTIA-ZDUSSCGKSA-N 232.327 1.694 0 40 BDAB O=c1cc2c(nn1C[C@@H]1CCCN1)CCCCC2 77010457 KFRMGTDEFPVLCX-LBPRGKRZSA-N 247.342 1.264 0 40 BDAB C[C@](O)(CN)c1ccccc1Br 55032548 TWPDFEVARUDLQD-VIFPVBQESA-N 230.105 1.615 0 40 BDAB COC(=O)c1nn(-c2ccccc2)ccc1=O 1394407 KULAPWNHWNNGMG-UHFFFAOYSA-N 230.223 1.019 0 40 BDAB COCCCN1CCC(CN2CCCC2)CC1 47968169 ZAIPGLFBKWSBJN-UHFFFAOYSA-N 240.391 1.831 0 40 BDAB Cn1cc(C(=O)NC2CC2)c(C(F)(F)F)n1 1405868 YXAHUYKFDRUITK-UHFFFAOYSA-N 233.193 1.331 0 40 BDAB CONC(=O)c1ccc(-n2nccc2C)cc1 25824836 HLOWMVHLZYZYML-UHFFFAOYSA-N 231.255 1.472 0 40 BDAB CCn1ccc(C(=O)n2nc(C)cc2C)n1 28227968 ZXTBQFIAZLKKAW-UHFFFAOYSA-N 218.260 1.405 0 40 BDAB CCCCC[C@@H](C)NC(=O)[C@@H]1CCCN1 35206775 IEQGWUGUMTYASL-MNOVXSKESA-N 212.337 1.823 0 40 BDAB Cc1ccc(NCC2CCN(C)CC2)nn1 44526201 MPTJQGXXFHAVLE-UHFFFAOYSA-N 220.320 1.539 0 40 BDAB O=C(CCn1cccn1)NCCc1cccs1 57996323 NWVLCFPOPMQGMR-UHFFFAOYSA-N 249.339 1.694 0 40 BDAB OCCCn1c(S)nnc1-c1cccnc1 10312649 BFFJSRDDVGWCAG-UHFFFAOYSA-N 236.300 1.011 0 40 BDAB COCC(=O)N1CCn2cccc2[C@@H]1C 48374171 RIXDJELQXCNPIK-VIFPVBQESA-N 208.261 1.038 0 40 BDAB O=S1(=O)CC[C@H](NCc2cccc(F)c2)C1 19772550 HVJCMONMOFLUPG-NSHDSACASA-N 243.303 1.102 0 40 BDAB O=C(C[C@@H]1COCCN1)OCc1ccccc1 26898391 KQXPHVYRJYTGTM-GFCCVEGCSA-N 235.283 1.108 0 40 BDAB Cn1ccnc1CCc1ccccc1N 19735545 OITQVMSOVGLBOA-UHFFFAOYSA-N 201.273 1.788 0 40 BDAB in-vitro C[C@@H](c1ccccc1)N1CCN(CC(=O)O)CC1 20417542 JPDVULUSYSFZAW-LBPRGKRZSA-N 248.326 1.450 0 40 BDAB CSc1n[nH]c(=O)n1CCc1ccccc1 7346603 QHZXKCFPWCMUDO-UHFFFAOYSA-N 235.312 1.536 0 40 BDAB C[C@H]1CCCN(C(=O)[C@@H]2CCCNC2)C1 19410516 BCTHJYOQOSXNGN-WDEREUQCSA-N 210.321 1.245 0 40 BDAB CC(=O)[C@H]1CN(Cc2ccccc2)CCO1 68575869 HYFNBIVNYJGFJD-CYBMUJFWSA-N 219.284 1.476 0 40 BDAB in-vitro CCOCCC(=O)N1C[C@H](C)OCC1(C)C 91117732 ZZPXUFPALQYRKL-JTQLQIEISA-N 229.320 1.439 0 40 BDAB OCCN1CCC(CNC2CCCC2)CC1 69420362 QNPFVFPJYQXSIB-UHFFFAOYSA-N 226.364 1.223 0 40 BDAB O[C@H](Cn1cccn1)c1ccc(F)cc1 62702411 OYUZWLVNTZNSSN-LLVKDONJSA-N 206.220 1.756 0 40 BDAB CCn1ccnc1CN[C@H](C)[C@@H](C)n1cccn1 71882020 UHVYLMDTSSZQQK-VXGBXAGGSA-N 247.346 1.839 0 40 BDAB CCCn1nc(C(=O)NC)c2ccccc2c1=O 9603769 NLNPUUZPXKLURQ-UHFFFAOYSA-N 245.282 1.166 0 40 BDAB CCOc1ccc(Cl)c(C(=O)N(C)OC)n1 72020515 AVRRLZRSTZCKCP-UHFFFAOYSA-N 244.678 1.767 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1cc(F)ccc1F 62713239 STZDPYDOVVYOON-XVKPBYJWSA-N 213.183 1.234 0 40 BDAB CCc1ccsc1C(=O)Nc1nnn[nH]1 72288577 XNKFRNWWGWMEBG-UHFFFAOYSA-N 223.261 1.076 0 40 BDAB CC(C)c1noc([C@@H](C)SC[C@@H](O)CO)n1 95407571 GRDNQHIXKJZALY-SFYZADRCSA-N 246.332 1.340 0 40 BDAB CCO[C@H]1C[C@@H]1C(=O)NCc1cc(C)no1 95957153 LVJPCJHCXNTKJU-UWVGGRQHSA-N 224.260 1.024 0 40 BDAB Cc1cc(CN(CCO)c2ccccc2)on1 85822955 XVGLNGQTPWUQOZ-UHFFFAOYSA-N 232.283 1.982 0 40 BDAB Cc1ccccc1CN1C[C@@H]2C[C@@]2(CN)C1 110748402 JPMMLTFQAWZREU-UONOGXRCSA-N 216.328 1.776 0 40 BDAB CCN[C@@H](C)C(=O)Nc1ccccc1C 65740911 NAXASDSUCOOCOT-JTQLQIEISA-N 206.289 1.932 0 40 BDAB in-vitro CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 66351408 AYHWHPDMLFMSLP-IUCAKERBSA-N 243.303 1.964 0 40 BDAB CN(C[C@H](O)CNC1CC1)C1CCCCC1 36950401 FHOSPTNVHXYWAO-CYBMUJFWSA-N 226.364 1.364 0 40 BDAB Cc1cnc(NC2CCCCCC2)n(N)c1=O 33870719 AHWRIZDIMLXBDX-UHFFFAOYSA-N 236.319 1.400 0 40 BDAB C[C@H](N)C(=O)N(Cc1ccco1)C1CC1 37806100 NWBZTIAEARZDRP-QMMMGPOBSA-N 208.261 1.118 0 40 BDAB CCN1CCN(CCC[C@@H]2CCCNC2)CC1 43601163 QHAFTBYARMJUPG-AWEZNQCLSA-N 239.407 1.404 0 40 BDAB NCC1(F)CN(C(=O)OCc2ccccc2)C1 220732797 RRJCHRGJUIUBNY-UHFFFAOYSA-N 238.262 1.306 0 40 BDAB Cc1ccc(-c2nn(C)c(N)c2C(=O)O)cc1 222652422 AZCLAZXGIKPKLY-UHFFFAOYSA-N 231.255 1.676 0 40 BDAB Nc1cc(=O)[nH]n1-c1ccc(F)cc1F 40907092 WWKJCZGAJNIIMU-UHFFFAOYSA-N 211.171 1.026 0 40 BDAB C[Si](C)(C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 195530090 CNUHEUBDOBFNJD-UWVGGRQHSA-N 237.375 1.815 0 40 BDAB Cc1cc(NCCC(=O)O)c(C)cc1N 223780149 SAXHTYOYVHSHQD-UHFFFAOYSA-N 208.261 1.772 0 40 BDAB c1ccc(CN2CC[C@@H]3NCC[C@@H]3C2)cc1 82972322 JWYKYWJRWSXJPQ-KGLIPLIRSA-N 216.328 1.870 0 40 BDAB CSc1nccn1CCOC(=O)N(C)C 195578312 MGUNIRINCXYUOK-UHFFFAOYSA-N 229.305 1.303 0 40 BDAB CCC(=O)c1c2c(c[nH]c1=O)CCCC2 225810983 XLHKXIVOJLCXGP-UHFFFAOYSA-N 205.257 1.846 0 40 BDAB COCC(=O)NCCc1ccc(Cl)s1 49008836 BTCVAIJCVBUMCW-UHFFFAOYSA-N 233.720 1.707 0 40 BDAB CC(C)(C)C(=O)[C@@](C)(Cl)S(C)(=O)=O 96518336 ZLRFWCLNZIFVOI-QMMMGPOBSA-N 226.725 1.601 0 40 BDAB Cc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)O)[C@H](C)C2 97236514 UPCFZFQMNOYJDF-GIPNMCIBSA-N 233.311 1.725 0 40 BDAB CCCN1CCOC[C@H]1c1c(C)n[nH]c1C 95980475 XLPLFAVIHUSDKW-NSHDSACASA-N 223.320 1.810 0 40 BDAB O=C(NCCOC(=O)C1CCC1)c1ccccc1 96442827 OWUBRILSWVVTOW-UHFFFAOYSA-N 247.294 1.760 0 40 BDAB CCCN(CC(N)=O)[C@@H]1C[C@H](OCC)C1(C)C 96419650 JLFQTWKWPAQSQK-MNOVXSKESA-N 242.363 1.387 0 40 BDAB O=C1NN=C(c2ccc(Cl)cc2)[C@H]2C[C@@H]12 143568969 MVQNMRFXLFMIFS-DTWKUNHWSA-N 220.659 1.810 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)OC[C@H]2C1 96268947 GOGIONPWBODBEY-BDAKNGLRSA-N 241.287 1.416 0 40 BDAB Cc1nc(-c2cc[nH]n2)cc([C@H]2CCNC2)n1 257211788 CAJUSJOKGTZAJQ-VIFPVBQESA-N 229.287 1.252 0 40 BDAB CCN(C)C(=O)c1cc([C@H]2CCCN2C)ccn1 257303644 SIAZKJVDSIKGPO-CYBMUJFWSA-N 247.342 1.940 0 40 BDAB O=C(NC[C@@H]1CCCO1)Nc1ccccn1 42866758 RBFZGAXUYKCFOB-VIFPVBQESA-N 221.260 1.382 0 40 BDAB COCCCNC(=O)NCc1ccc(C)s1 42899655 XNGSKBBCKUSHTF-UHFFFAOYSA-N 242.344 1.892 0 40 BDAB CN1CCC2(CC1)NC(=S)c1ccccc1N2 85346466 GZJMDPCEFLNDBD-UHFFFAOYSA-N 247.367 1.799 0 40 BDAB CN1CCC[C@H]1c1cncc(-c2nccn2C)n1 585178858 SLMPYXHXCIFSFW-LBPRGKRZSA-N 243.314 1.644 0 40 BDAB CSc1ncc(C(N)=O)n1-c1ccccc1 48607415 HOHHZQRUYDZEAJ-UHFFFAOYSA-N 233.296 1.693 0 40 BDAB CCn1nc(C)c(CNc2ccn(C)n2)c1C 96462176 KNICMOJCEHOBOY-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C(O)Cc1cnc(C2CCCCC2)[nH]c1=O 211767821 QDFQDCLUJQSGHZ-UHFFFAOYSA-N 236.271 1.445 0 40 BDAB N[C@@]12C[C@H]1CN(CCc1ccccc1)C2 107803065 NKGDBPKVSONMNG-QWHCGFSZSA-N 202.301 1.262 0 40 BDAB CN(C)Cc1ccc2[nH]nc(C(=O)O)c2c1 117654007 MXDFYRQKYGGUOW-UHFFFAOYSA-N 219.244 1.323 0 40 BDAB CC[C@H]1[C](Cc2cncn2C)COC1=O 1560406193 NTESUSBDJZDZAN-JTQLQIEISA-N 207.253 1.120 0 40 BDAB Cn1cc(C[C](N)C(=O)O)c2ccccc21 1560411841 RIDJKIUDSUTTDW-UHFFFAOYSA-N 217.248 1.296 0 40 BDAB Cc1ccccc1C(=O)N1C[C@H]2[C@@H](CN)[C@H]2C1 248160868 ORYNLGHNJVTJLB-CLLJXQQHSA-N 230.311 1.272 0 40 BDAB CC(=O)Nc1ccc(C2=NCCO2)cc1 5383159 FJEJPZRHKWCDIX-UHFFFAOYSA-N 204.229 1.422 0 40 BDAB CC(=O)c1c[nH]c(=O)c2cc3c(cc12)OCO3 16941810 IAMQVHJRNUPGGE-UHFFFAOYSA-N 231.207 1.459 0 40 BDAB COC(=O)CSc1ncccc1C(=O)OC 81080 LKBJZLDRYJZJIZ-UHFFFAOYSA-N 241.268 1.133 0 40 BDAB O=C(O)[C@@H]1CCCN(CCOc2ccccc2)C1 3809980 NOJVISZXHQIXEO-GFCCVEGCSA-N 249.310 1.862 0 40 BDAB C/C(=C\C(=O)O)C(=O)Nc1ccccc1C 20085907 WQSRAJXSDZDCLX-VQHVLOKHSA-N 219.240 1.964 0 40 BDAB Cc1cc(CN2C[C@@H](C)O[C@H](C)C2)on1 40475766 QILNTVUYTHSCDC-NXEZZACHSA-N 210.277 1.592 0 40 BDAB C[C@H](NC(=O)COCC1CC1)c1ccncc1 40535371 PYTPEZONKOGVEJ-JTQLQIEISA-N 234.299 1.685 0 40 BDAB O=C1[C@@H]2C[C@H]2C(=O)N1c1cc(F)ccc1F 100935606 YCZBHGHVOFSZID-RNFRBKRXSA-N 223.178 1.474 0 40 BDAB Cc1cc2c(N)c(C(N)=O)sc2nc1C 481904 LXNPHFPVAHEAAX-UHFFFAOYSA-N 221.285 1.594 0 40 BDAB CC(C)O[C@H]1CCC[C@H](O)[C@@H]1CC(=O)O 1621931 YXCNZMJALHQPPQ-GUBZILKMSA-N 216.277 1.416 0 40 BDAB CCN(CC)CC[C@H](CN(C)C)[C@H](C)O 1717658 LOIMWVSZLNMMQJ-NWDGAFQWSA-N 216.369 1.277 0 40 BDAB C[C@H]1CCCC[C@@H]1Nc1cn[nH]c(=O)n1 11991030 LMAZDDIEUUWBEW-YUMQZZPRSA-N 208.265 1.156 0 40 BDAB CCN1C2=NC(=O)CN2c2ccccc21 4003406 AUWOATHRIAFPHF-UHFFFAOYSA-N 201.229 1.229 0 40 BDAB C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CCOC21CCCCC1 4114470 DLBJAFKAZQRGJO-GMTAPVOTSA-N 239.315 1.275 0 40 BDAB Nc1c(Cl)ncnc1N[C@H]1CCC[C@H]1O 4747975 UFNUMDHKUSSWTG-NTSWFWBYSA-N 228.683 1.038 0 40 BDAB CCOC[C@H]1CCCN(c2nc(N)cs2)C1 103695355 WOLLPVRNGHMRKO-VIFPVBQESA-N 241.360 1.978 0 40 BDAB COCCn1c(C)nc2cc(C(=O)O)ccc21 9238052 RLJBUCBFFUFSOH-UHFFFAOYSA-N 234.255 1.689 0 40 BDAB C[C@](N)(C(=O)O)c1ccc(Br)cc1 818215 LCJMKSWXOYWTFZ-SECBINFHSA-N 244.088 1.708 0 40 BDAB CCS(=O)(=O)Nc1ccc(C(C)=O)cc1 994057 CKEWVNFPYIPXBG-UHFFFAOYSA-N 227.285 1.651 0 40 BDAB in-vitro CCOC(=O)[C@H](N)Cc1cccc(Cl)c1 61892942 QTHLSDYADYGHRH-SNVBAGLBSA-N 227.691 1.773 0 40 BDAB COC(=O)[C@H]1CCCN1C(=O)C1CCCCC1 24045686 DOSMXZGXBDKHPA-LLVKDONJSA-N 239.315 1.731 0 40 BDAB Cc1cccc(Nc2ccc3nnnn3n2)c1 12562510 WXORPCGTTBEFJZ-UHFFFAOYSA-N 226.243 1.571 0 40 BDAB CC1=CCO[C@]12C(=O)N(C)c1ccccc12 26897534 AIUWZNLCPNUBDU-CYBMUJFWSA-N 215.252 1.835 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1cnn(C)c1 25306273 FDLKOOXSNRZGEU-UHFFFAOYSA-N 234.259 1.206 0 40 BDAB CC(C)Oc1nc(N)nc(-c2ccccc2)n1 34925547 RUBWCSZMEIWKNH-UHFFFAOYSA-N 230.271 1.908 0 40 BDAB in-vitro NC[C@@H]1CCCN1C(=O)c1cc(F)ccc1F 107915063 WJQGYJZVGZYCOZ-VIFPVBQESA-N 240.253 1.528 0 40 BDAB CN(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 44137565 SOFNSBHMEVBTNR-SECBINFHSA-N 214.309 1.557 0 40 BDAB in-vitro CCN(CC)C(=O)/C(C1=NCCCN1)=C(/C)O 103594263 IYFWMOJXNQLAON-KTKRTIGZSA-N 239.319 1.079 0 40 BDAB CC(C)COC(=O)N1CCC(CO)CC1 37897031 QYPIIXOLVJDESZ-UHFFFAOYSA-N 215.293 1.483 0 40 BDAB in-vitro COc1ccc(NC(=O)[C@@H](C)n2ccnc2)cn1 44833795 QFDRXVZFLUTZAR-SECBINFHSA-N 246.270 1.486 0 40 BDAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)O 58441625 IBGIRZCWEQWELJ-GHMZBOCLSA-N 221.300 1.505 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)C1CC1)C(=O)OC 59588501 ZTTPMVKZFWSXLS-VXNVDRBHSA-N 213.277 1.100 0 40 BDAB O=C(O)c1ccnn1Cc1cccc(F)c1 70210941 HCQYFTIRMXSRAF-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CCN(CC)C(=O)[C@@H]1CC(=O)Nc2ccccc21 12926301 MQPGUDWFTRRSLW-LLVKDONJSA-N 246.310 1.981 0 40 BDAB CN(C)c1ccc(NC(=O)C2CC2)nc1 49475749 ZMJMICWQVLDCSA-UHFFFAOYSA-N 205.261 1.496 0 40 BDAB COc1ccc2c(=O)[nH]ccc2c1OC 39119757 CAJJNAVMVPGWNZ-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB CN1C(=O)C[C@H](N)[C@H]1c1ccc(Cl)c(F)c1 69797825 DWDALBJLKHZRND-GXSJLCMTSA-N 242.681 1.710 0 40 BDAB in-vitro COCCCNC(=O)c1cccnc1Cl 6126489 LFWDVJNSURSEIW-UHFFFAOYSA-N 228.679 1.501 0 40 BDAB CCOc1ccccc1O[C@H]1CCNC1 14632116 QRUULZANXZNLHG-JTQLQIEISA-N 207.273 1.826 0 40 BDAB O=C(COC(=O)C1CC1)c1ccc(F)cc1 5860509 QCBKJPDJWFOXBD-UHFFFAOYSA-N 222.215 1.962 0 40 BDAB Oc1cnnc(Nc2ccc3c(c2)OCCO3)n1 8997626 AABCJUNDZROMSQ-UHFFFAOYSA-N 246.226 1.092 0 40 BDAB COc1cccnc1NC1CCNCC1 96029492 MTPQBHIOUHTRSF-UHFFFAOYSA-N 207.277 1.254 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)NC1CCC(C)CC1 408707076 JFOYIIYUWRVCMU-HSOILSAZSA-N 240.347 1.596 0 40 BDAB COCCCNC(=O)c1cnc2ccccc2n1 7718764 YWCDSROBQNFZFH-UHFFFAOYSA-N 245.282 1.396 0 40 BDAB COc1ccc(C)cc1-n1nnnc1SC 7783168 YIJAFZBXDOTJIC-UHFFFAOYSA-N 236.300 1.701 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CSCN2)c1 19423318 XLMXCVHKDZIMAH-JTQLQIEISA-N 222.313 1.596 0 40 BDAB in-vitro CC(C)=CC(=O)OCc1ccc(C(N)=O)cc1 16751385 HYRSOCZYGPANDN-UHFFFAOYSA-N 233.267 1.795 0 40 BDAB O=C1O[C@@H](C(=O)N2CCCC2)Cc2ccccc21 69352806 KPJYROREGLFPEA-GFCCVEGCSA-N 245.278 1.391 0 40 BDAB Cc1ccsc1C(=O)NC1(C(=O)O)CC1 96424763 XUDIKLRVKMJRNU-UHFFFAOYSA-N 225.269 1.404 0 40 BDAB COC[C@@H](C)NC(=O)N(C1CC1)[C@H](C)C1CC1 71921487 YNMMRVIUOGPFGD-NXEZZACHSA-N 240.347 1.994 0 40 BDAB CCc1nc(N2CC(CO)C2)c2ccsc2n1 97373489 IRHCPYOABTZGQI-UHFFFAOYSA-N 249.339 1.682 0 40 BDAB CCC[C@@H](C)C(=O)N(CC)CC(=O)NC 84740072 ATKPYAOFKVCVDX-SECBINFHSA-N 214.309 1.017 0 40 BDAB CCC(C)(C)C(=O)NCCNC(=O)C1CC1 84718817 QBOGHXDRZDIKEJ-UHFFFAOYSA-N 226.320 1.065 0 40 BDAB CC(C)=CC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 85006356 YSDWHLRLCJSTOX-RKDXNWHRSA-N 211.261 1.322 0 40 BDAB Cc1ccnc(N2CC[C@H]3CC[C@@H](C2)N3C)n1 75061507 NOIVCYWXPSICSQ-NEPJUHHUSA-N 232.331 1.458 0 40 BDAB Cn1ncnc1NC(=O)CCc1ccc(F)cc1 89741191 HYQCIFAGJSXGNG-UHFFFAOYSA-N 248.261 1.526 0 40 BDAB Nc1nc(C(F)(F)C(F)(F)F)n[nH]1 33727955 FBFOJAHCNODAHZ-UHFFFAOYSA-N 202.086 1.041 0 40 BDAB Cn1cc(NC2Cc3ccccc3C2)cn1 35737385 XODKRWNMPQOAAU-UHFFFAOYSA-N 213.284 1.999 0 40 BDAB COCCOCCOc1cccc(N)c1 36985899 DEOFYPCJGRLJKB-UHFFFAOYSA-N 211.261 1.311 0 40 BDAB COc1ccc(Cl)cc1[C@](C)(O)CN 36159306 JVLJDKZGXSGSTO-SNVBAGLBSA-N 215.680 1.515 0 40 BDAB Cc1cc(C(F)F)nn1CCC(=O)O 408716102 IVTNQNUGMWSTFZ-UHFFFAOYSA-N 204.176 1.604 0 40 BDAB COc1cccc(C(=O)C[C@H](C)C(=O)O)c1 35018140 KZINHCSTSGEFRE-QMMMGPOBSA-N 222.240 1.989 0 40 BDAB CC(C)c1ocnc1C(=O)OCc1cnn(C)c1 78930744 NXMICNLGLBKZFJ-UHFFFAOYSA-N 249.270 1.889 0 40 BDAB O=C(O)C1=CCCN(C(=O)Cc2ccccc2)C1 72226962 VTWHTAIVQVZDRK-UHFFFAOYSA-N 245.278 1.472 0 40 BDAB COc1cnc(NC(C)C)nc1Cl 79438339 DYBBUFLVLJSHOM-UHFFFAOYSA-N 201.657 1.959 0 40 BDAB COc1ccc(OC)c([C@@H]2CCCN2C=O)c1 72221869 DYGPLQAIQKJORD-LBPRGKRZSA-N 235.283 1.997 0 40 BDAB CS[C@H](C)C(=O)Nc1nnc2ccccn12 32652687 XNCCXKMLANANIQ-SSDOTTSWSA-N 236.300 1.419 0 40 BDAB CN1CCC(C(=O)N2CCc3ccccc32)CC1 74713312 NPELWRSDNKTPSF-UHFFFAOYSA-N 244.338 1.918 0 40 BDAB COC(=O)[C@H](O)c1ccc(F)c(Cl)c1 77327393 GQMLOJQXOHWUDC-MRVPVSSYSA-N 218.611 1.686 0 40 BDAB O=C(O)CCN(Cc1cccnc1)C1CC1 37474129 KLJUMKJLQHQSGY-UHFFFAOYSA-N 220.272 1.521 0 40 BDAB COC(=O)[C@H](C)Oc1ccccc1C=O 47873729 YXECSYNFWLUHBH-QMMMGPOBSA-N 208.213 1.439 0 40 BDAB COC(=O)c1cn(-c2ccc(C)cc2)nn1 40871814 XSVZQNUVGMIBIK-UHFFFAOYSA-N 217.228 1.362 0 40 BDAB CCCNC(=O)c1cnc2n1CCCC2 89960205 NXNDITBBRRGOKH-UHFFFAOYSA-N 207.277 1.359 0 40 BDAB CN(C[C@H]1CCCO1)C(=O)CC1CCNCC1 48950074 SNPPMJYGQBYNGQ-GFCCVEGCSA-N 240.347 1.014 0 40 BDAB OCc1ccccc1-c1nn2cnnc2s1 41126810 SZIJGTUOCZXFRX-UHFFFAOYSA-N 232.268 1.345 0 40 BDAB CC1(C)CO[C@@H](CO)CN1Cc1ccccc1 136959830 XEKXQVREALXLQT-CYBMUJFWSA-N 235.327 1.658 0 40 BDAB C1CCn2c(nnc2[C@@H]2CCCNC2)C1 82304136 OWYXBQIJJQCRPC-SECBINFHSA-N 206.293 1.081 0 40 BDAB CCOc1ccccc1NC(=O)c1cc(N)n[nH]1 80652857 PIKLWYNFYWISEK-UHFFFAOYSA-N 246.270 1.643 0 40 BDAB C[C@H](c1nccs1)N(C)[C@H]1CCCNC1 95068181 HLWZWVHOTIFKLT-ZJUUUORDSA-N 225.361 1.888 0 40 BDAB OCc1ccc(C(F)(F)F)nc1CO 91351692 MHKAMIPMNVQWLQ-UHFFFAOYSA-N 207.151 1.085 0 40 BDAB CO[C@H](C)c1noc(-c2cc(C)[nH]n2)n1 96461126 HSLAIQMIKPLYIG-ZCFIWIBFSA-N 208.221 1.476 0 40 BDAB CN1CCC2(CCCN(c3cnccn3)C2)CC1 96071780 WYXJQUVNQHLLFH-UHFFFAOYSA-N 246.358 1.789 0 40 BDAB C[C@@H](N)c1ccc(-c2ccncc2)nc1O 253536061 GBYDBOPSAXQUOD-MRVPVSSYSA-N 215.256 1.869 0 40 BDAB Cc1oncc1C(=O)NCC[C@H](O)C(C)(C)C 96025955 XZTKCANKJPVRTQ-JTQLQIEISA-N 240.303 1.510 0 40 BDAB C[C@H]1COCCN1C(=O)NCc1ccco1 47954964 GSCHIJHAQFPLGT-VIFPVBQESA-N 224.260 1.210 0 40 BDAB CNCC(=O)N1CCC(Cc2ccccn2)CC1 72383414 PHYUNCPBHLLDNV-UHFFFAOYSA-N 247.342 1.082 0 40 BDAB O=S(=O)(c1ccncc1)C(F)(F)F 96308601 LMTJMGOJZUVBTJ-UHFFFAOYSA-N 211.164 1.375 0 40 BDAB O=C1N=C2N=NC(c3ccccc3)=C2C(=O)N1 91252458 KZRYOFMHKCKFBU-UHFFFAOYSA-N 226.195 1.512 0 40 BDAB CSC[C@H](C)N(C)Cc1cnn(C)c1C 89544730 JQHABQMKTDWKPA-VIFPVBQESA-N 227.377 1.912 0 40 BDAB C[C@H](NCC(C)(C)S(C)(=O)=O)C(C)(C)C 95423589 ITYMLTJRXBBFHW-VIFPVBQESA-N 235.393 1.834 0 40 BDAB NCc1cc(OC(F)F)c(Cl)cn1 1504245133 USMIJCVFKDFBLK-UHFFFAOYSA-N 208.595 1.795 0 40 BDAB O[C@@H](C1CC1)[C@H]1CN(Cc2ccccc2)CCO1 100480051 MIXKOCBGTXYXIY-CABCVRRESA-N 247.338 1.658 0 40 BDAB CN1CCc2nc(Br)c(N)cc2C1 138121671 ITSIBGWFAADZIW-UHFFFAOYSA-N 242.120 1.414 0 40 BDAB CC(C)=CCN(N=O)c1ncnc2[nH]cnc12 5763050 GPFBJOQUAMDIRH-UHFFFAOYSA-N 232.247 1.807 0 40 BDAB CCCCOC(=O)[C@H](C)OC(=O)OCC 5783856 SQKAOOKVRRYCLT-QMMMGPOBSA-N 218.249 1.891 0 40 BDAB O=C(O)C[C@@H]1NCc2cc3ccccc3nc21 11535867 LWAXISBEVMQYIM-NSHDSACASA-N 228.251 1.854 0 40 BDAB in-vitro Cn1cc(-c2noc(CCN)n2)c2ccccc21 13860821 AGVLIXYCSVBQRY-UHFFFAOYSA-N 242.282 1.730 0 40 BDAB Cn1cnnc1SC(=O)c1ccc(F)cc1 19142111 MCJRZGHLYZLZOL-UHFFFAOYSA-N 237.259 1.887 0 40 BDAB C[C@@H]1C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]21 503863175 FSJKXTRSDQEWFT-UBHSHLNASA-N 244.338 1.501 0 40 BDAB CC(C)NC(=O)COc1ccccc1C=O 20030968 GFKDLRIMDUWPNK-UHFFFAOYSA-N 221.256 1.403 0 40 BDAB Cc1cc(NC(=O)CN(C)Cc2ccco2)no1 8197079 SZTBFHWVCLZIHN-UHFFFAOYSA-N 249.270 1.647 0 40 BDAB CNC(=O)c1ccc(NC(=O)OC)cc1 8091912 MCXGYMGUUKNLSV-UHFFFAOYSA-N 208.217 1.225 0 40 BDAB CO[C@H]1CN(C2CCCC2)C[C@@]12CCCO2 2037849949 UJYRZJIQUYCEFL-STQMWFEESA-N 225.332 1.809 0 40 BDAB Cc1cc(C)cc(C(=O)NCC(=O)N(C)C)c1 33026257 HLWLTBFXTCGYHB-UHFFFAOYSA-N 234.299 1.121 0 40 BDAB CC(=O)N1CC2(CO[C@H](Cc3ccccc3)C2)C1 2037784278 QWRVYUABOJZWRA-CQSZACIVSA-N 245.322 1.867 0 40 BDAB Cc1nc(C(=O)N2CCSCC2)co1 681551982 OCKHKWBGYCUSRQ-UHFFFAOYSA-N 212.274 1.172 0 40 BDAB NCCn1c(C(F)(F)F)nc2cccnc21 15775048 YHPUZSIARAPPQC-UHFFFAOYSA-N 230.193 1.409 0 40 BDAB CCCCNC(=O)C[C@H](NCCCC)C(=O)O 4248075 QZIXVUCXVQHILV-JTQLQIEISA-N 244.335 1.136 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1F)c1cnccn1 585386063 QMCUDDFDNVPOBP-HTQZYQBOSA-N 209.224 1.097 0 40 BDAB CCOC(=O)c1ccc(NC(C)=O)c(O)c1 77269921 UURVEOMRNSPVTI-UHFFFAOYSA-N 223.228 1.527 0 40 BDAB in-vitro CN(C)C(=O)Nc1nc2ccccc2n1C 30954359 FLKMQRCQEUGYIL-UHFFFAOYSA-N 218.260 1.667 0 40 BDAB COc1cccc(C(=O)N2CCC(CN)CC2)c1 20182499 JAZGAUWYOKOGKM-UHFFFAOYSA-N 248.326 1.506 0 40 BDAB CO[C@H]1c2ccccc2C(=O)N1C[C@H]1CCCO1 20146305 QAVVPOAUUGGEFP-YGRLFVJLSA-N 247.294 1.966 0 40 BDAB CCC(=O)N1CCc2ccc(N)cc2C1 20182794 KRNRBYHFOXHYTI-UHFFFAOYSA-N 204.273 1.564 0 40 BDAB Cc1cc(CN(C)C(=O)C(C)(C)C)no1 40512888 JMBQKAQGOMPJNR-UHFFFAOYSA-N 210.277 1.988 0 40 BDAB COc1ccccc1[C@H](O)CNc1ncccn1 40520249 ZVARSBPJZFKNII-LLVKDONJSA-N 245.282 1.631 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)[C@H]1C[C@@H]1C 59881421 YMXDXNIJWBUTAM-IUCAKERBSA-N 213.277 1.212 0 40 BDAB O=C(O)[C@H]1CCCN1Cc1ccc(F)cc1 8699073 HUJIRQKJJFAXHV-LLVKDONJSA-N 223.247 1.875 0 40 BDAB CCC(=O)Nc1ccc(OCC(=O)O)cc1C 21022792 XUUUJIHLRDYZQM-UHFFFAOYSA-N 237.255 1.807 0 40 BDAB COc1ccccc1CNC(C)(C)CO 359836 WPYZTCQHFCLDGJ-UHFFFAOYSA-N 209.289 1.556 0 40 BDAB CCC[C@H](O)[C@](O)(C(=O)O)c1ccccc1 1717753 UJUFLKUJOFUMNC-JQWIXIFHSA-N 224.256 1.120 0 40 BDAB COc1ccc([C@@H](N)C(=O)O)c(C)c1C 3676841 MFFTXRFZUSPIIQ-SNVBAGLBSA-N 209.245 1.396 0 40 BDAB Cc1n[nH]cc1CNC1CCN(C2CC2)CC1 37141057 HATXJBIYIFNVRQ-UHFFFAOYSA-N 234.347 1.435 0 40 BDAB O=C1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@H]12 100019691 ONLMMKWZAHZSBP-BTHSFRMYSA-N 239.112 1.851 0 40 BDAB COC(=O)OC/C=C\COC(=O)OC 8602486 YNCYZSBUDLGGQA-ARJAWSKDSA-N 204.178 1.109 0 40 BDAB CCCCNc1ncc(/C=C/C(=O)O)cn1 8730912 XTLJBKDZUMBDEH-SNAWJCMRSA-N 221.260 1.786 0 40 BDAB O=C([C@H]1CCOC1)N1CCC[C@H](n2ccnc2)C1 69872510 GQDBAMYACCSREX-RYUDHWBXSA-N 249.314 1.083 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1C 22129929 UKAGVVHRYCYKJP-WCQYABFASA-N 247.294 1.989 0 40 BDAB CC(C)Cc1ccc([C@]2(C)NC(=O)NC2=O)cc1 22163172 NUIRIHYFBOQYKA-AWEZNQCLSA-N 246.310 1.940 0 40 BDAB Cc1csc(CNC(=O)c2cc(C)on2)n1 42037921 WZQUHDRSAJJNRH-UHFFFAOYSA-N 237.284 1.678 0 40 BDAB O=C(O)CNCc1ccccc1Br 12505502 KHUZHEPVJSJMMQ-UHFFFAOYSA-N 244.088 1.623 0 40 BDAB N[C@H]1CCN(C(=O)c2cccc(F)c2F)C1 54212078 LEIIYIIKWFQEFO-ZETCQYMHSA-N 226.226 1.138 0 40 BDAB O=C(O)C1[C@H]2CC[C@@H]1[C@H]1CC[C@H]2C1C(=O)O 104952472 OPIRQTIRXFXKOA-RMJMHHOKSA-N 224.256 1.454 0 40 BDAB COC(=O)CN(C(=O)[C@@H]1CC=CCC1)C(C)C 47951739 QEEKEPCBNQMJFY-LLVKDONJSA-N 239.315 1.753 0 40 BDAB in-vitro O=C(O)CC[P@](=O)(O)Cc1ccccc1 20029452 OUEJIBBACCBWBX-UHFFFAOYSA-N 228.184 1.932 0 40 BDAB CC(C)c1cc(N(C)C[C@H](C)C(=O)O)ncn1 42703874 LUCYZYQGBMMDBE-VIFPVBQESA-N 237.303 1.757 0 40 BDAB C[C@H](NC(=O)NCCO)c1ccc(Cl)s1 42874454 BILVVFQYYRMWCF-LURJTMIESA-N 248.735 1.754 0 40 BDAB COCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105699924 MQAUVLWCDUZYDV-NAKRPEOUSA-N 211.305 1.574 0 40 BDAB CCc1ccc(-n2nnnc2/C=C/N(C)C)cc1 55153045 MASSPSCLXNBFAD-MDZDMXLPSA-N 243.314 1.757 0 40 BDAB COc1ccc(C[C@@H]2CNCCO2)cc1 71510378 OFXHUYLLJDWILQ-GFCCVEGCSA-N 207.273 1.226 0 40 BDAB Cn1cc(NC(=O)c2cc(Cl)cn2C)cn1 25307693 WUAMISLIKOTEJE-UHFFFAOYSA-N 238.678 1.664 0 40 BDAB Cc1cccc(C(=O)N[C@H](C)C(=O)O)c1 3379333 KPDBSQWRBLPDJF-MRVPVSSYSA-N 207.229 1.198 0 40 BDAB in-vitro CC[C@@H](C)NC(=S)NC[C@@H]1CCCN1CC 35185069 BZQMEGHEMKZQNH-MNOVXSKESA-N 243.420 1.733 0 40 BDAB C/C=C/C=C/C(=O)NC[C@H]1CCCNC1 44501881 UDZMSFCCBIFGIR-VLIWCEOLSA-N 208.305 1.235 0 40 BDAB Cc1nn(C)c(C)c1CNc1cnn(C)c1 35737552 LILYBMXLFXGNNT-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CCCC(=O)CNC(=O)OC(C)(C)C 21304068 YBIVCDFXYYMLAT-UHFFFAOYSA-N 201.266 1.880 0 40 BDAB COCCC(=O)Nc1nc2c(s1)CCCC2 28574878 TYHSGRUJYIIWIL-UHFFFAOYSA-N 240.328 1.997 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)c2cccc(Cl)c21 62712378 LQLIAGCUDGAAPI-ZETCQYMHSA-N 239.658 1.875 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=N)N)C(C)(C)C 58681178 WDACXJOFTRPCLP-SSDOTTSWSA-N 229.324 1.862 0 40 BDAB Cc1ccc(Cl)c2c1NC(=O)C21OCCO1 2481978 XICUOQZGVIDCIH-UHFFFAOYSA-N 239.658 1.800 0 40 BDAB CCCCCn1c(=O)[nH]c2c(c1=O)CCC2 2476140 PANQLXVBDRZFBB-UHFFFAOYSA-N 222.288 1.216 0 40 BDAB biogenic Cc1cnc(C(=O)Nc2cc(C(C)C)n[nH]2)cn1 49044459 WFYJIXHETYGGBM-UHFFFAOYSA-N 245.286 1.884 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2C)no1 13363656 FAJVBRVWNKCXEP-QMMMGPOBSA-N 208.261 1.998 0 40 BDAB Cc1cc(N2CCC[C@H](O)C2)nc(C)n1 5000971 WCSYQYQJWFJZMT-JTQLQIEISA-N 207.277 1.055 0 40 BDAB in-vitro Cc1cc(C(=O)NC(C)C)ccc1-n1cnnn1 65430536 CAYXXYIGNADGOW-UHFFFAOYSA-N 245.286 1.109 0 40 BDAB C[C@@H](NCCN(C)C)[C@H]1C[C@@H]2CCCCN2C1 22863015 ZLWXLJFFWVRCEU-RDBSUJKOSA-N 239.407 1.401 0 40 BDAB CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O 9191579 CYHVECGLZNVEKT-UHFFFAOYSA-N 242.282 1.913 0 40 BDAB O=C(Nc1ccccc1Cl)Nn1cnnc1 15951951 CUCBPQPBMOFVPU-UHFFFAOYSA-N 237.650 1.707 0 40 BDAB CC(C)[C@@](C)(N)CNC(=O)OC(C)(C)C 68591715 MXRCYWDIHPLOMW-NSHDSACASA-N 216.325 1.885 0 40 BDAB in-vitro Cc1nc(CC(=O)NC(C)(C)C)cs1 69199424 PUIQMWFKHSCBAV-UHFFFAOYSA-N 212.318 1.909 0 40 BDAB Cc1ccc2c(c1)c(C=O)c(C(=O)O)n2C 8414140 NPDQBXLCCMTKTH-UHFFFAOYSA-N 217.224 1.997 0 40 BDAB CCN1C(=O)c2ccccc2[C@H]1CC(=O)O 78403644 HGPJNKWUCVAMTI-SNVBAGLBSA-N 219.240 1.678 0 40 BDAB C[C@@H]1C[C@@H](N2CCC[C@H](c3ccn[nH]3)C2)C(=O)O1 72270684 ONZMSXVIEJGXSX-JFGNBEQYSA-N 249.314 1.293 0 40 BDAB COc1ccc(N(C)C(=O)c2cc(C)n[nH]2)cn1 72277121 UUOZNNXSLJRHDT-UHFFFAOYSA-N 246.270 1.398 0 40 BDAB COCCOCCn1ccc(=O)c2ccccc21 97114865 WQLKSVZTOQMFCH-UHFFFAOYSA-N 247.294 1.665 0 40 BDAB CCOC(=O)c1cc(C(=O)O)n(CC(F)F)n1 408717667 NHNIAESFZJKDGV-UHFFFAOYSA-N 248.185 1.023 0 40 BDAB COC(=O)[C@@H](c1ccccc1)N1CCOCC1 88241214 OQBAEQLPABFYCO-GFCCVEGCSA-N 235.283 1.233 0 40 BDAB Cc1cc(O)ccc1C(=O)N[C@@H]1CCC[C@@H]1CO 95976674 URYOTCCVDHPYFR-ZWNOBZJWSA-N 249.310 1.591 0 40 BDAB COCC(COC)OC(=O)c1ccc(Cl)o1 89409764 OXVDIUGYYNBBRQ-UHFFFAOYSA-N 248.662 1.751 0 40 BDAB Cc1ccc(C[C@@H](N)C(=O)O)c(F)c1F 39712941 JKFUEVJRXQTTPL-SSDOTTSWSA-N 215.199 1.228 0 40 BDAB O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 32297234 JYIJIIVLEOETIQ-MQYQWHSLSA-N 248.370 1.872 0 40 BDAB biogenic,in-vitro CC(=O)N1CC[C@H](c2cc(N(C)C)nc(C)n2)C1 72187710 XJIHTYBSSSSKSP-NSHDSACASA-N 248.330 1.187 0 40 BDAB CCc1ccc(/C=C/C(=O)NCCC(=O)O)cc1 37415600 OFSHKYWNSKXQNE-BQYQJAHWSA-N 247.294 1.853 0 40 BDAB O=C(O)[C@H]1Cc2cnc(S)nc2CS1 225800679 KCROKKYCDVWNKG-ZCFIWIBFSA-N 228.298 1.008 0 40 BDAB NCCc1c(F)c(F)c(F)c(F)c1F 34619704 ZUMQWHFKAXDURB-UHFFFAOYSA-N 211.133 1.883 0 40 BDAB O=c1cc(Cl)nc(C2CCOCC2)[nH]1 217729656 WUGGIPRGNMUVCS-UHFFFAOYSA-N 214.652 1.317 0 40 BDAB COC(=O)[C@H](C)CN[C@@H]1CCCC[C@H]1C 35133350 BKFQOFXANZLMRR-GMTAPVOTSA-N 213.321 1.964 0 40 BDAB CC[C@](C)(C(=O)O)N1C[C@@H](C)O[C@H](C)C1 35655749 OUPSSSAVPJVFLA-FXPVBKGRSA-N 215.293 1.349 0 40 BDAB CN(CC(=O)O)C[C@@H]1OCCc2ccccc21 71091963 HQYVAWWOFZJCDV-LBPRGKRZSA-N 235.283 1.317 0 40 BDAB COCCN1CCCC[C@H]1c1cc(CO)[nH]n1 72357034 GYHAJAGJULFHSW-LBPRGKRZSA-N 239.319 1.075 0 40 BDAB CNC(=S)Nc1ccc(C(=O)O)c(Cl)c1 216927511 XQCLQGLASAYRIY-UHFFFAOYSA-N 244.703 1.954 0 40 BDAB CC(C)c1ccc(/C=C/C(=O)NCCO)cc1 35100830 CDDMWENLJQWTPK-VMPITWQZSA-N 233.311 1.932 0 40 BDAB CC(C)CN1CCC2(CC1)NC(=O)N=C2O 41599331 QLBLCJXGYKWQSR-UHFFFAOYSA-N 225.292 1.157 0 40 BDAB Cc1cc([C@H](C)c2ccc[nH]2)c(=O)[nH]n1 199803593 HHYOZHMJZRJOCL-QMMMGPOBSA-N 203.245 1.558 0 40 BDAB CC(C)N1N[C@@](C)(c2ccccc2)NC1=S 225345957 AXTJQYSUQNVKBD-LBPRGKRZSA-N 235.356 1.962 0 40 BDAB O=C(CO)c1cc(Br)ccc1F 84517364 ACRHLOZUZRHEKW-UHFFFAOYSA-N 233.036 1.763 0 40 BDAB C/C(=C\C(=O)NCc1ccc(C(=O)O)o1)C1CC1 221726155 YKFATBZRNNEXPH-SOFGYWHQSA-N 249.266 1.950 0 40 BDAB C[Si](C)(C)c1ccsc1C(=O)O 196462339 SLTHJOXYAVFLMC-UHFFFAOYSA-N 200.335 1.992 0 40 BDAB O=C(C1CCC1)N1CCC[C@]2(CCCNC2)C1 96157171 HTSNZIATOLOOSC-AWEZNQCLSA-N 236.359 1.779 0 40 BDAB NC(=O)c1ccc(N)cc1OC(F)(F)F 91305975 YKXLANPDRYVBPU-UHFFFAOYSA-N 220.150 1.266 0 40 BDAB CC[C@H](C)NC(=O)NCCCO[C@H]1CCOC1 96461909 XTJNTKGKPWUQPW-QWRGUYRKSA-N 244.335 1.280 0 40 BDAB CC[C@](C)(CC(=O)OC)NCc1nc(C)no1 96461841 NALONNSRZGEHOD-LLVKDONJSA-N 241.291 1.199 0 40 BDAB Cc1nnc(CSc2nccn2C)s1 95459396 FJJHLKCQLWJHOC-UHFFFAOYSA-N 226.330 1.872 0 40 BDAB CCc1nc(-c2cncnc2[C@@H]2CCNC2)no1 19695445 IBPMVOADBZCOPH-MRVPVSSYSA-N 245.286 1.166 0 40 BDAB COC(=O)c1cccc([C@@H]2CCNC2)c1 44135376 XZRHSWHHASZAOL-LLVKDONJSA-N 205.257 1.550 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cc(C2CC2)on1 41452752 UEYZZCLSEXNNBS-VIFPVBQESA-N 236.271 1.461 0 40 BDAB CN1CCc2c([nH]c3ccccc23)[C@@H]1C(=O)O 84783818 RLEMDLBASZTIIE-GFCCVEGCSA-N 230.267 1.782 0 40 BDAB COC[C@H](O)CN(C)[C@@H]1CC[C@@H](SC)C1 195531515 IADSUFVQROEZEH-GMTAPVOTSA-N 233.377 1.210 0 40 BDAB Cc1cncc(NC[C@@H](O)c2ccco2)n1 96011517 NISHOWAIZPAOQU-SECBINFHSA-N 219.244 1.524 0 40 BDAB CCn1cc(C(=O)N2CCCC[C@H]2C)c(N)n1 1548919410 RFFIUDAPXZYONW-SECBINFHSA-N 236.319 1.500 0 40 BDAB CC(=O)[C@@H]1CCN(C(=O)C2CCCC2)C1 390827376 XGAQZHMWKNOAIG-LLVKDONJSA-N 209.289 1.614 0 40 BDAB CNC(=O)[C@@H]1CCc2nnc(-c3ccccc3)n21 5722565 ZYLKEMXXIHSPJZ-JTQLQIEISA-N 242.282 1.178 0 40 BDAB CC1=NNC(=O)C[C@@H]1[C@@H](O)c1ccccc1 5757824 CGBRJTVCEKXLHA-JQWIXIFHSA-N 218.256 1.232 0 40 BDAB Cc1ccc(NC(=O)c2cnn(C)c2)cc1 16597906 GPNQRMKCIACUJR-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB C[C@@H]1C[C@@H](NC(=O)/C=C\C(=O)O)CC(C)(C)C1 16997826 VJVRSOGEUWANMN-BYIQDMNASA-N 239.315 1.958 0 40 BDAB Cc1ncc(C(=O)NCc2ccncc2)c(C)n1 19936932 DPVSRXVXPFCEQU-UHFFFAOYSA-N 242.282 1.418 0 40 BDAB COC(=O)[C@@]12[C@H]3C[C@H]4[C@@H]1C(F)(F)[C@@H]1[C@H]4[C@@H]3[C@H]12 169795888 HZUCKQVPGJAKGK-WMYGJWKDSA-N 226.222 1.553 0 40 BDAB CC(C)(C)C(=O)N[C@H]1CCN(c2ccccn2)C1 152429533 QDXJXQMWRYUNJR-NSHDSACASA-N 247.342 1.823 0 40 BDAB CCNC(=O)CNc1ccccc1C(C)=O 9218519 ASUBTSRWANSWLW-UHFFFAOYSA-N 220.272 1.437 0 40 BDAB OCc1ccc(I)o1 37180204 KTDXKASOBSGQTI-UHFFFAOYSA-N 223.997 1.377 0 40 BDAB O[C@H](CNC1CCOCC1)c1ccc(F)cc1 37893087 AFJKLPCJZVQQQP-CYBMUJFWSA-N 239.290 1.628 0 40 BDAB O=C(NCCc1cccnc1)NCC1CC1 29727354 JKBNTYMAISWDCS-UHFFFAOYSA-N 219.288 1.333 0 40 BDAB Cc1cccc([C@@H]2CCCN2CC(=O)N(C)C)n1 72357209 OIDBMJPAIHFWRB-ZDUSSCGKSA-N 247.342 1.615 0 40 BDAB Cn1c(C2CC2)nn(CC2CCC2)c1=O 585650898 GWJSFXBNRUKBGT-UHFFFAOYSA-N 207.277 1.259 0 40 BDAB CC1(C)COC(=O)[C@H]1OC(=O)c1ccccc1 180384 QTABXJDWNLOINP-SNVBAGLBSA-N 234.251 1.795 0 40 BDAB C[C@H]1C(c2ccc(F)cc2)=[N+]([O-])C(C)(C)N1O 201539 ADZJRXYFMCGGNG-QMMMGPOBSA-N 238.262 1.955 0 40 BDAB COc1ccccc1-c1cc(C(=O)O)nn1C 45930392 DVPDBXQACCBVAS-UHFFFAOYSA-N 232.239 1.794 0 40 BDAB in-vitro Nc1cccc2ccc(OCC(=O)O)cc12 1669747 LHBJEPBSFTYUGP-UHFFFAOYSA-N 217.224 1.885 0 40 BDAB CCN1CCN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)CC1 102254626 PDIOGVPOSCIQGX-AVGNSLFASA-N 234.343 1.363 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)[C@@H]1CCCO1 32828192 GTDILQFOXFWXSZ-JQWIXIFHSA-N 249.314 1.093 0 40 BDAB CCOc1ccccc1C[C@@H](N)C(=O)O 3679848 BAXARNMSRZWGGW-SECBINFHSA-N 209.245 1.040 0 40 BDAB Cn1c(=O)n(C[C@H]2CS2)c2ccccc21 4793640 XJXHNEXIORRGTH-QMMMGPOBSA-N 220.297 1.455 0 40 BDAB CN(C)C[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1CN(C)C 104151243 KGVJBOPFTCAGIV-MBIARJLFSA-N 234.387 1.794 0 40 BDAB O=C(O)[C@@H](NC1CC1)c1ccc(O)cc1 37183688 CNYRNFHFEXKVLG-JTQLQIEISA-N 207.229 1.270 0 40 BDAB biogenic,in-vitro CCn1nc(C)c2c(C(=O)OC)cc(C)nc21 2732445 WXNSZSKGDWUQOX-UHFFFAOYSA-N 233.271 1.855 0 40 BDAB O=C(OCC1(CO)CC1)c1ccccc1 22009396 AVOOZGMVIQZJQM-UHFFFAOYSA-N 206.241 1.616 0 40 BDAB in-vitro CCNC(=O)NC1(C(=O)O)CCCCC1 22174118 AYHBGAYKNGDSHB-UHFFFAOYSA-N 214.265 1.093 0 40 BDAB in-vitro CC[C@H](CO)NCc1c[nH]nc1-c1ccc(C)o1 37238802 ADDVZCWPYGZRGY-LLVKDONJSA-N 249.314 1.839 0 40 BDAB CC[C@@H]1CN(CC=C(C)C)CCN1CCOC 70018303 FJVRPSXPSJMOSN-CQSZACIVSA-N 240.391 1.995 0 40 BDAB CCONC(=O)Cc1cc2ccccc2[nH]c1=O 47064314 GPVZUWUPFAVCRH-UHFFFAOYSA-N 246.266 1.138 0 40 BDAB CC(C)CN(CCS(C)(=O)=O)C1CC1 51735007 RXRXUZFLNFLCPN-UHFFFAOYSA-N 219.350 1.151 0 40 BDAB COC1CCN(C(=O)c2occc2C)CC1 53886294 RTYXIHVBDMQPAM-UHFFFAOYSA-N 223.272 1.839 0 40 BDAB Clc1cncc(OCC[C@@H]2CCCNC2)n1 42774118 CYLKRCVAEHVKNR-VIFPVBQESA-N 241.722 1.899 0 40 BDAB in-vitro O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccccn1 104837199 SINXXHGYFARINW-AOOOYVTPSA-N 230.267 1.761 0 40 BDAB COc1cccc(C(=O)CCN2CCOCC2)c1 34752839 NCFRAGGYIQFQPU-UHFFFAOYSA-N 249.310 1.600 0 40 BDAB CCc1ccccc1-n1cc(O)c(C(=O)O)n1 34959260 ARTCTQOJUBWBNM-UHFFFAOYSA-N 232.239 1.839 0 40 BDAB in-vitro CC(C)c1ccc(NC(=O)[C@H](C)NC(N)=O)cc1 25386429 BOMSIEFBTCJBLW-VIFPVBQESA-N 249.314 1.805 0 40 BDAB CC(C)NC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100258629 WHOHJZFTPIZRAN-CHWSQXEVSA-N 239.315 1.633 0 40 BDAB NC[C@@H]1CCCN(Cc2cccc(O)c2)C1 44527935 ZSXRVWIWZUXCGB-LBPRGKRZSA-N 220.316 1.563 0 40 BDAB CCOC(=O)COc1ccc(C(=O)OC)cc1 57963506 YJLJJIQAOGGNID-UHFFFAOYSA-N 238.239 1.415 0 40 BDAB CCN(CC)CCNC(=O)N1CCCCCC1 79028773 DNBDFRQXMGKNDH-UHFFFAOYSA-N 241.379 1.914 0 40 BDAB C[C@H]1CCc2onc(C(=O)NC3CC3)c2C1 20572076 BJTPCQRRKHCDEO-ZETCQYMHSA-N 220.272 1.692 0 40 BDAB Cc1ccc([C@@H]2NC(=S)NC2=O)cc1 28405669 XSGZJNLOVSVGMX-QMMMGPOBSA-N 206.270 1.040 0 40 BDAB C[C@H](NC(=O)NCCc1ccccc1)C(=O)O 2422473 UWDOKRADJLPKKA-VIFPVBQESA-N 236.271 1.001 0 40 BDAB CN1CCC(CN(C)C(=O)NCC2CC2)CC1 69587045 JAAWHQFTLWPBAF-UHFFFAOYSA-N 239.363 1.380 0 40 BDAB C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C 13333972 IHDJYDVWNNFPHR-CHESLIBASA-N 226.316 1.680 0 40 BDAB biogenic,in-man O=C1COc2ccc(-n3cccc3)cc2N1 4053870 ICSNXGCGDUQFOU-UHFFFAOYSA-N 214.224 1.808 0 40 BDAB Cc1ccc(CNC[C@@H]2CN(C)CCO2)o1 65624873 PCRRAPRIBRPMAF-GFCCVEGCSA-N 224.304 1.008 0 40 BDAB CCCCc1ccc(NC(=O)C(=O)NC)cc1 4599224 CQQOADWCXIRMSO-UHFFFAOYSA-N 234.299 1.714 0 40 BDAB CCS(=O)(=O)Nc1nnc(C(C)(C)C)s1 6706820 YWXPWXXQJKVIPK-UHFFFAOYSA-N 249.361 1.597 0 40 BDAB CCn1c(N)cc(=O)n(C2CCCCC2)c1=O 20214072 ABHBDNCBFDNEMC-UHFFFAOYSA-N 237.303 1.117 0 40 BDAB CCSc1n[nH]c(=O)n1CCc1ccccc1 7346610 BVRYIFLRWZDIOA-UHFFFAOYSA-N 249.339 1.926 0 40 BDAB O=C(NCc1cn2ccccc2n1)C1CCC1 7798867 OYSVZCKEHPOZAB-UHFFFAOYSA-N 229.283 1.751 0 40 BDAB COC(=O)[C@@H]1C[C@@H](Oc2cc(C)ccc2C)CN1 19735824 QELDRLMHNMFAPW-NEPJUHHUSA-N 249.310 1.586 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccc(=O)n(C)c2)CC1 71841930 OZZOVUAODYIYOV-NSHDSACASA-N 248.326 1.648 0 40 BDAB COC(=O)[C@@H](c1ccccc1)C1CCNCC1 84038552 NFIATDZFANUFSD-ZDUSSCGKSA-N 233.311 1.943 0 40 BDAB COc1ccc2nc(C)nc(N[C@H](C)CO)c2c1 97144398 SKEWEAWWEJGXEA-MRVPVSSYSA-N 247.298 1.740 0 40 BDAB Cc1cc(C(=O)O[C@H](C)C2CC2)cc(=O)[nH]1 95467991 CMLVEBIHGDLXCN-MRVPVSSYSA-N 221.256 1.639 0 40 BDAB Cc1[nH]ncc1C(=O)N1C[C@H]2CCC[C@@H]2C1 98019136 XECPJVGMEACZKD-NXEZZACHSA-N 219.288 1.590 0 40 BDAB NCc1cc(C(=O)Nc2ccccc2O)ccn1 95883661 QZRAKMPPKCNOQD-UHFFFAOYSA-N 243.266 1.498 0 40 BDAB CCCOCCOC(=O)c1ccc2nc[nH]c2n1 95942870 LQNDJSPYGMZCED-UHFFFAOYSA-N 249.270 1.541 0 40 BDAB CSC[C@@](C)(O)CNc1cncc(Cl)n1 75094614 PRHNDYQAQRKLOY-VIFPVBQESA-N 247.751 1.656 0 40 BDAB N[C@@H](Cc1ccccc1)Cn1ccnc1 22115191 XDIMGPCJKRKQDL-LBPRGKRZSA-N 201.273 1.453 0 40 BDAB Nc1nnc(-c2ccnn2C(F)F)s1 408717860 YBPWOJDPMYBPFP-UHFFFAOYSA-N 217.204 1.379 0 40 BDAB c1c2c(nn1C1CCOCC1)C[C@@H]1CC[C@@H]2N1 110751115 MHOCOXZBRWOYKQ-CABZTGNLSA-N 233.315 1.584 0 40 BDAB Cc1noc(NC(=O)c2ccccc2F)n1 42702744 AAVXYZCTRNGICR-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB Nc1ccc(S(=O)(=O)c2ccc(N)nc2)cc1 31623887 FHLVNQDENQBOSD-UHFFFAOYSA-N 249.295 1.079 0 40 BDAB COC(=O)N(C)CC(=O)Nc1ccc(F)cc1 36398321 RWHIJBSTGKEBJF-UHFFFAOYSA-N 240.234 1.462 0 40 BDAB COC1(OC)C[C@@](C)(C(=O)O)C[C@H]1C 217895979 VZFTWKASRNGCDJ-APPZFPTMSA-N 202.250 1.496 0 40 BDAB Cc1ccc([C@H](N)C(=O)O)c(Br)c1 72196590 QJQDOTMETHXAEZ-QMMMGPOBSA-N 244.088 1.842 0 40 BDAB COC(=O)[C@]1(c2ccccc2)C[C@H](O)C1 536949663 HGULTECVHGYPRC-KLPPZKSPSA-N 206.241 1.252 0 40 BDAB CNC(=O)[C@@]1(C)CCCN(c2ccc(C)nn2)C1 72382129 ZYHINZHARIZFQD-ZDUSSCGKSA-N 248.330 1.138 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCO1 36076076 RZSOQHCGAATZHS-MRVPVSSYSA-N 241.237 1.826 0 40 BDAB CC1(C)c2cc(F)ccc2N[C@H]1C(=O)O 218696806 KFIFCPGFRCFBRQ-VIFPVBQESA-N 209.220 1.982 0 40 BDAB Cn1c2c(c3cc(N)ccc31)C[C@H](C(=O)O)C2 217912532 UGGZJHPAJYJIQI-ZETCQYMHSA-N 230.267 1.560 0 40 BDAB CCOC(=O)c1nc(Br)ccc1O 218312495 RGMFZUIPTUSQJP-UHFFFAOYSA-N 246.060 1.726 0 40 BDAB CC1CCN(C[C@@H]2CCCN2CCN)CC1 72207551 APLDOVZSHWXLAG-ZDUSSCGKSA-N 225.380 1.141 0 40 BDAB Cc1nonc1Cc1nc2ccccc2[nH]1 72210216 RODQOXYLVZQSDE-UHFFFAOYSA-N 214.228 1.845 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccc(N(C)C)nc1 72212589 DWYRYAFGZSIYTQ-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB COc1ccc(CN[C@@H](C)C(=O)O)cc1Cl 41689491 QOUZICUACVUIQI-ZETCQYMHSA-N 243.690 1.911 0 40 BDAB CC(=O)c1ncc(Br)cc1O 85225003 FDEFWAPCPOPZIG-UHFFFAOYSA-N 216.034 1.752 0 40 BDAB CNCc1cc(Br)ccn1 83283670 SMBDMHSXEUBQPY-UHFFFAOYSA-N 201.067 1.564 0 40 BDAB Cc1noc(CNC(=O)c2cccc(F)c2)n1 44454798 WABXWBQCUHSUOA-UHFFFAOYSA-N 235.218 1.447 0 40 BDAB CC(C)CCOC1CCN([C@H](C)C(N)=O)CC1 193116952 LSJSIUPYSWYSGA-LLVKDONJSA-N 242.363 1.387 0 40 BDAB CC1CCN(C[C@H]2CCC(=O)N2C)CC1 225522591 IOVFTOCJZFIPLU-LLVKDONJSA-N 210.321 1.339 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](N)c1ccncc1 199566774 JTGOCCRNARPXKZ-QMMMGPOBSA-N 230.214 1.280 0 40 BDAB C[C@H](Nc1ncnc2[nH]ncc12)c1ccccn1 41120988 RIJOZCXQYKGFAT-QMMMGPOBSA-N 240.270 1.921 0 40 BDAB CCc1ccccc1C[C@H](OC)C(=O)O 225041479 GDUVYLUTSSJLNX-NSHDSACASA-N 208.257 1.891 0 40 BDAB CC(=O)Nc1cc(CN2CCOCC2)ccc1C 89644298 WRXPAAYKRGCHQN-UHFFFAOYSA-N 248.326 1.786 0 40 BDAB Cc1ncccc1-c1n[nH]c(=S)n1C 82480599 MHOZBKPCXVBLQB-UHFFFAOYSA-N 206.274 1.848 0 40 BDAB CCn1ccc(=O)nc1SCC1CC1 95418411 GRZQLEQCPJRRJZ-UHFFFAOYSA-N 210.302 1.765 0 40 BDAB CS(=O)(=O)N1CCc2c(Cl)cccc2C1 98012716 DMWROYMTJPOWAW-UHFFFAOYSA-N 245.731 1.658 0 40 BDAB C[C@@H]([C@H](N)c1cccc(Cl)c1)S(C)(=O)=O 96524767 PXXNSOTWTKWDKJ-XVKPBYJWSA-N 247.747 1.773 0 40 BDAB CC(C)CCCSCC(=O)N1CCNC1=O 96494668 XADYFPNRQUMSLF-UHFFFAOYSA-N 244.360 1.708 0 40 BDAB CCNC(=O)NCc1cc(Cl)ccn1 95461061 CFLLVAXEULZZRB-UHFFFAOYSA-N 213.668 1.554 0 40 BDAB CCS[C@H]1CCC[C@@H]1NC(=O)CCOC 96450686 CPJJWIAZUZMHNM-UWVGGRQHSA-N 231.361 1.813 0 40 BDAB CCO[C@@]12CO[C@@]3(C)[C@H]1CC[C@@]3(C)C2=O 245241735 NXGNKWFQMYUJNF-QTKMDUPCSA-N 210.273 1.550 0 40 BDAB NC(=O)CCCNC(=O)c1cc2ccccc2o1 42928143 MQDQSPGZMHIGAR-UHFFFAOYSA-N 246.266 1.428 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@H](C(F)F)C1 74942249 LAVXOMKPCHCIBF-ZETCQYMHSA-N 236.262 1.460 0 40 BDAB COC(=O)C(=O)c1ccc(OC(F)F)cc1 260062709 IULAZKPPSRZOEN-UHFFFAOYSA-N 230.166 1.644 0 40 BDAB O=C(O)c1cccn2nc(C(F)(F)F)nc12 96843734 KYXRFJVYQISADU-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB CC(C)(C)c1nc(=N[C@H]2CC[C@@H](CO)C2)[nH]o1 583184879 UOEZVISHDGRDMS-BDAKNGLRSA-N 239.319 1.362 0 40 BDAB N=C(N)NCc1cccc(C(F)(F)F)c1 53278619 OLYSSPOJABEIKK-UHFFFAOYSA-N 217.194 1.688 0 40 BDAB in-vitro COc1cccc(OC[C@@H]2CCCNC2)n1 82458619 FMZINWHMZHRLKK-SNVBAGLBSA-N 222.288 1.469 0 40 BDAB CN(C(=O)c1cncc(F)c1)[C@@H]1COC[C@H]1F 585297845 LCTKNXPKSJJUFU-NXEZZACHSA-N 242.225 1.030 0 40 BDAB Cc1nc(NCc2c(C)noc2C)n(C)n1 97094804 WPOMIMNRRRIWLJ-UHFFFAOYSA-N 221.264 1.340 0 40 BDAB C[C@@H]1CC2(CCN1C(=O)OC(C)(C)C)CNC2 686086625 WMQCBDXKJFZRER-SNVBAGLBSA-N 240.347 1.995 0 40 BDAB CC(=O)NCCc1ccc(Cl)c(C(=O)O)c1 1857782314 BLLCUFJDLSWFMU-UHFFFAOYSA-N 241.674 1.717 0 40 BDAB O=C1COCC(=O)N1c1cccc(Cl)c1 5671168 CJKNQCQAXPYRPV-UHFFFAOYSA-N 225.631 1.230 0 40 BDAB Cc1ccccc1CN1C[C@@H](CO)CC1=O 11893226 YHVWOUHFNHXHSF-NSHDSACASA-N 219.284 1.336 0 40 BDAB CNC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 11919764 OLOKREPGYJVILA-HQJQHLMTSA-N 213.277 1.260 0 40 BDAB Cc1cnc([C@H]2CCCN(Cc3cnc[nH]3)C2)[nH]1 205688317 SZXCDKFCCINYHN-NSHDSACASA-N 245.330 1.821 0 40 BDAB COc1ccc2c(c1)OC(C)(C)OC2=O 35993983 NUSOXCFZGFESQF-UHFFFAOYSA-N 208.213 1.981 0 40 BDAB in-vitro [O-][n+]1ccc(Br)c2cc[nH]c21 100457191 HDXRRLLMIBHKSP-UHFFFAOYSA-N 213.034 1.564 0 40 BDAB in-vitro Cc1ccc(N2C[C@H](C)N[C@@H](C)C2)c(N)c1 8702611 ZMBZYVXBSGVVOS-QWRGUYRKSA-N 219.332 1.764 0 40 BDAB O=C(C1CCC1)N1CC[C@H](Oc2ccccn2)C1 238972257 ZNEHZLMPQXPGDX-LBPRGKRZSA-N 246.310 1.861 0 40 BDAB NC(=O)c1cc(NC2CC(F)(F)C2)ccn1 309605715 XUSFVLDAQYJXIJ-UHFFFAOYSA-N 227.214 1.390 0 40 BDAB Cc1cc(C)nc(S[C@H]2CCCNC2=O)n1 1565520343 NXWDGSFKVITBNI-VIFPVBQESA-N 237.328 1.464 0 40 BDAB O=C(N[C@@H]1COC[C@@H]1F)C1CCCC1 585298797 JVANXZXVKORPCB-DTWKUNHWSA-N 201.241 1.030 0 40 BDAB COc1ccccc1C(=O)[C@@H](C)NC(C)=O 585150687 MJERPXQMJPLVCJ-MRVPVSSYSA-N 221.256 1.403 0 40 BDAB COCCOCC(=O)N[C@@H]1CCC[C@@H](C)C1 40498921 ZDJNDSNOWOFKTB-GHMZBOCLSA-N 229.320 1.344 0 40 BDAB Cc1nn(CC(=O)O)c2c1[C@H]1[C@H](C2)C1(C)C 100578118 RVIRSEHMYVUREV-WRWORJQWSA-N 220.272 1.572 0 40 BDAB COc1ccc(C)cc1NCCC(=O)O 20376562 PQMZFTXBFKYCMC-UHFFFAOYSA-N 209.245 1.890 0 40 BDAB in-vitro COCCSCC(=O)N1C[C@@H](C)C[C@@H](C)C1 40505943 UHLLEYBKFRZKRX-PHIMTYICSA-N 245.388 1.871 0 40 BDAB CNC[C@@H](O)c1cccc(Br)c1 32015858 ZSHMDPGVNLYOSQ-SECBINFHSA-N 230.105 1.702 0 40 BDAB in-vitro O=C(Nc1ccc2snnc2c1)NC1CC1 780632 ILQPQKZSLHHKBQ-UHFFFAOYSA-N 234.284 1.975 0 40 BDAB CCCSc1ncnc2c1nc(C)n2CO 1704477 BLSSZCUWTZVYIT-UHFFFAOYSA-N 238.316 1.587 0 40 BDAB CC(=O)O[C@H](C)C[C@@H](OC(C)=O)C(C)C 1730621 IFAVUVNJKSPMMP-LDYMZIIASA-N 216.277 1.916 0 40 BDAB CCCNS(=O)(=O)/C=C/c1ccccc1 3353397 XZBIJUUPQUTJNW-CSKARUKUSA-N 225.313 1.987 0 40 BDAB C[C@H](CN(C)C)C(=O)c1ccccc1C(=O)O 3953902 LFJBYLRACCLXHW-SECBINFHSA-N 235.283 1.765 0 40 BDAB in-vitro Cc1occc1C(=O)NCCNc1cnccn1 32828290 QNKBLVQCJKKRMN-UHFFFAOYSA-N 246.270 1.220 0 40 BDAB Cc1cc(N2CCOCC2)c(C)cc1C=O 4245474 ZJHQSXWPQCWMGW-UHFFFAOYSA-N 219.284 1.953 0 40 BDAB OC[C@@H]1CCCN1CCOc1cccc(F)c1 41281844 OWWDTFCURXIZSJ-LBPRGKRZSA-N 239.290 1.661 0 40 BDAB Cc1nc2nc(-c3cccnc3)nn2c(O)c1C 102672912 ZFKJAFBVXQODTO-UHFFFAOYSA-N 241.254 1.509 0 40 BDAB CC[C@H](C)NC(=O)C(=O)Nc1cccc(C)c1 6358261 JHKCPNOKTVNTPG-JTQLQIEISA-N 234.299 1.848 0 40 BDAB O=C(NC(=S)N1CC1)c1ccccc1 6514546 ASHRNFYHABUKSQ-UHFFFAOYSA-N 206.270 1.017 0 40 BDAB CC[C@@H](O)CN1CCCN(CC(C)C)CC1 75741870 CXIPSWZLGLIMPW-CYBMUJFWSA-N 228.380 1.421 0 40 BDAB CC(C)(O)[C@@]1(O)C[C@@H](c2ccccc2)ON1 506750 XYRDAIZUESUNRO-JQWIXIFHSA-N 223.272 1.112 0 40 BDAB Cc1cccc(CNCCCn2ccnc2)n1 51575920 LFENSKABYPWUGQ-UHFFFAOYSA-N 230.315 1.766 0 40 BDAB Nc1nc2c3ccccc3nc(C3CC3)n2n1 2883077 VENYYHKTSJZZIX-UHFFFAOYSA-N 225.255 1.737 0 40 BDAB O=C(O)CNC(=O)c1cc(-c2ccccc2)on1 37433416 KYLZZJIUYCARJX-UHFFFAOYSA-N 246.222 1.156 0 40 BDAB Cc1cccc(N[C@@H]2CO[C@@]3(CCNC3)C2)c1 106980411 NEWIHMPRBHSVJE-KBPBESRZSA-N 232.327 1.928 0 40 BDAB C[C@@H]1C[C@@H](C)CN(Cc2nnnn2C2CC2)C1 44069975 SQDGQBOCNMMXTL-NXEZZACHSA-N 235.335 1.486 0 40 BDAB O[C@H]1CCCN(CCOc2ccccc2F)C1 47915777 CLRMOENJRRGKGX-NSHDSACASA-N 239.290 1.661 0 40 BDAB Cc1cc(CNC(=O)Cc2cccc(F)c2)on1 58017075 ISMDUCAXKIHDAX-UHFFFAOYSA-N 248.257 1.981 0 40 BDAB CCn1nccc1CNc1cnn(C)c1 20351003 CFWOWNGCTHARBM-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB CSCCC(=O)N1C[C@@H](C)OC[C@H]1C 69441377 PWLRKKHCQUYNRK-RKDXNWHRSA-N 217.334 1.375 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2F)CCN1 62611005 JMPHPVAUNKWEBF-VIFPVBQESA-N 222.263 1.260 0 40 BDAB N[C@H](CO)c1c(Cl)cccc1Cl 38124644 ZHLDOQUAIYQCBT-SSDOTTSWSA-N 206.072 1.986 0 40 BDAB in-vitro O=C1NCCCC[C@H]1Nc1ccc(F)cc1 12920532 IZQRPOIPQSOFBX-LLVKDONJSA-N 222.263 1.906 0 40 BDAB O=C(NC[C@@H]1CCCO1)OCC(F)(F)F 38342081 UDQZHVIQWBZFCA-LURJTMIESA-N 227.182 1.454 0 40 BDAB in-vitro O=C(O)CCCCCc1cc(C(=O)O)ccn1 4085485 YDACUXMMBHYUQG-UHFFFAOYSA-N 237.255 1.967 0 40 BDAB biogenic C[C@@H](c1ccncc1)N(C)S(C)(=O)=O 70232732 TVYDLYGCGCCFQZ-QMMMGPOBSA-N 214.290 1.034 0 40 BDAB Fc1c[nH]c2ncc(Br)nc12 307052861 OXMHRPRINWEXDQ-UHFFFAOYSA-N 216.013 1.860 0 40 BDAB CN(CCC(N)=O)Cc1c(F)cccc1Cl 14241223 IWMZMENVAORRJK-UHFFFAOYSA-N 244.697 1.786 0 40 BDAB c1cnc2nc(N3CCOCC3)oc2c1 5799598 VKZARXNIZDHSLC-UHFFFAOYSA-N 205.217 1.059 0 40 BDAB C[C@@H]1OCC[C@@H]1[S@@](=O)Cc1nccs1 179099429 FXNXMKZSDDTYLF-FZVNPBSJSA-N 231.342 1.569 0 40 BDAB C[C@@](N)(C(=O)O)c1cc(F)ccc1F 19483890 XVZWLQXESCERMO-VIFPVBQESA-N 201.172 1.223 0 40 BDAB biogenic,in-vitro Cc1ccc(N[C@@H]2CC(=O)N(C)C2=O)c(C)c1 9157569 OIHOGQQGFXJSKK-LLVKDONJSA-N 232.283 1.473 0 40 BDAB NC[C@@H](O)COc1cccc(Cl)c1Cl 19518545 YNVGFONMHWYVLE-ZCFIWIBFSA-N 236.098 1.692 0 40 BDAB O=C(Nc1ccccn1)[C@H]1CC[C@@H](C(=O)O)C1 71405200 ABPQPZVEEIOCGY-DTWKUNHWSA-N 234.255 1.521 0 40 BDAB CC(=O)Nc1nc(/C=C/C(=O)O)cs1 62720094 VGVNHDZESYYMIQ-NSCUHMNNSA-N 212.230 1.199 0 40 BDAB C[C@@H]1CCC[C@H](CCNS(C)(=O)=O)C1 71909135 WGTQCNMWMHXXSR-NXEZZACHSA-N 219.350 1.752 0 40 BDAB CCCS(=O)(=O)NC[C@H](O)CC(C)(C)C 71916253 RMTMEVJWTBQOLN-SECBINFHSA-N 237.365 1.113 0 40 BDAB CNC[C@H](OC)c1cc(F)ccc1F 62711471 JPYUNQWXNKIEMC-JTQLQIEISA-N 201.216 1.872 0 40 BDAB CC(C)OCCC(=O)NC[C@@H]1CCC=CO1 97103256 WXLWNGGBKZORQW-NSHDSACASA-N 227.304 1.610 0 40 BDAB Cc1noc(C)c1CNC(=O)c1cnns1 95955278 CJTJYCBHKWABDK-UHFFFAOYSA-N 238.272 1.073 0 40 BDAB COc1cc(NC(=O)C2CC=CC2)ncn1 95973854 ZJAAFENSDWKRIZ-UHFFFAOYSA-N 219.244 1.390 0 40 BDAB CC[C@](C)(CC(=O)OC)NCc1cccn1C 75092942 DPUUWNIDSLGAPY-CYBMUJFWSA-N 238.331 1.847 0 40 BDAB CCC(C)(C)NC(=O)N[C@@H](C)COC 75093308 HPCLQTCHHWCIBT-QMMMGPOBSA-N 202.298 1.509 0 40 BDAB Cn1cc(CN(CCCO)c2ccccc2)cn1 89755734 VUYBJQWQSUUEBU-UHFFFAOYSA-N 245.326 1.809 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)c1csnn1 89807639 UCHMIEDUINWTDH-UHFFFAOYSA-N 246.255 1.062 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1ccccc1C(F)(F)F 62713100 XDKYMXKEARMIFI-PSASIEDQSA-N 245.200 1.975 0 40 BDAB CS[C@H](C)C[C@H]1N[C@H](C(=O)O)CS1 35572320 PUXMAVZQHKAIDA-VQVTYTSYSA-N 221.347 1.244 0 40 BDAB O[C@@]1(c2nc(-c3ccncc3)no2)CCSC1 125572278 BQYJWLGVOCSQHI-NSHDSACASA-N 249.295 1.456 0 40 BDAB Cc1cnc(C(=O)N2CCC[C@@H](C)C2)cn1 33023556 HGNMTWWYLVEPKV-SECBINFHSA-N 219.288 1.657 0 40 BDAB COC(=O)CCCOc1ccccc1C=O 37286726 JMMRKXSEJSWRPT-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB Cc1cccc(C)c1NC(=O)/C=C\C(=O)O 31716723 BDIUUKLMBSBKIT-SREVYHEPSA-N 219.240 1.883 0 40 BDAB N[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1 212232498 LMYZIOZBLFJWOP-SNVBAGLBSA-N 218.304 1.282 0 40 BDAB Cc1cc(C)nc(NC(=O)[C@H]2C[C@@H]2C)n1 32735941 SIRJKYARBVBRDH-RCOVLWMOSA-N 205.261 1.688 0 40 BDAB COc1ccc(-c2nnc3c(N)cccn23)cc1 31862680 MPISLAXPTNQVAN-UHFFFAOYSA-N 240.266 1.987 0 40 BDAB Cc1n[nH]cc1CNC(=O)C[C@@H]1C=CCC1 37990450 MJAPIZDEABKYBR-SNVBAGLBSA-N 219.288 1.691 0 40 BDAB COC(=O)c1cccc(CN2CCN[C@H](C)C2)c1 39952498 VNLCTQUZDSXQHN-LLVKDONJSA-N 248.326 1.267 0 40 BDAB CCCC(=O)Nc1cccc2c1OCC(=O)N2 40630603 WOXPBPKSBOORJP-UHFFFAOYSA-N 234.255 1.756 0 40 BDAB c1cc(N2CCOCC2)ncc1[C@@H]1CCCCN1 72216174 KCFLIVYNFVOPHN-ZDUSSCGKSA-N 247.342 1.733 0 40 BDAB Nc1ccccc1-c1cn2cccnc2n1 84858182 JYRLDKUSHDWFRR-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB Nc1ccc2c(c1)c(OCC1CC1)nn2CCO 225775127 GDDCBUCRYFPZHM-UHFFFAOYSA-N 247.298 1.400 0 40 BDAB Nc1nc(Cl)nc(N2CCc3ccccc32)n1 42783614 ZVEFOUADYLWOSB-UHFFFAOYSA-N 247.689 1.801 0 40 BDAB NCc1cn(-c2ccccc2Cl)cn1 82532962 GRLWMNFXOPYTMJ-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB CC(C)COc1nn(CCO)c2ccc(N)cc12 225775104 XDTGDDKTTKLDHC-UHFFFAOYSA-N 249.314 1.646 0 40 BDAB CC(C)n1cc(N)c(NC[C@@H]2CCCO2)n1 95836730 HKUCPMKQKGWRSM-VIFPVBQESA-N 224.308 1.637 0 40 BDAB CCc1ccc([C@H](COC)NS(C)(=O)=O)o1 96428298 XGMXSCYVWSXUCL-VIFPVBQESA-N 247.316 1.079 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@H]1c1cccc(F)c1 256049604 APZSWNIGUDUGQY-GHMZBOCLSA-N 236.290 1.835 0 40 BDAB CC(C)(C)C(=O)N1CC(OCC(F)(F)F)C1 390830620 MGQJQZRPADIGNQ-UHFFFAOYSA-N 239.237 1.822 0 40 BDAB O=Cc1c(Cl)ccn(C[C@H]2CCCO2)c1=O 575423881 SGOPJVVYCUEDNO-MRVPVSSYSA-N 241.674 1.493 0 40 BDAB CCCN1CCN(C[C@@H](O)C(C)(C)C)CC1 44114105 IJMONBQVWBHMJT-GFCCVEGCSA-N 228.380 1.421 0 40 BDAB CCC(=O)N1CCC(CN2CCCC2)CC1 49073308 VCBUFVHCRCHPKR-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB CCc1cc(N2CCNCC2)nc(SC)n1 76561570 WRLHSWFGWAFVFH-UHFFFAOYSA-N 238.360 1.171 0 40 BDAB CO[C@H]1CN(C(=O)c2cccnc2)CC[C@@H]1C 187844254 PUFFPFOBHSEPFJ-JQWIXIFHSA-N 234.299 1.579 0 40 BDAB c1cc2nncn2nc1NC1CCCC1 64557013 OBARNYXIXXWVHP-UHFFFAOYSA-N 203.249 1.479 0 40 BDAB O=C(NCCc1ccccc1)Nc1nncs1 6579500 CMVXDTZLAMQERS-UHFFFAOYSA-N 248.311 1.902 0 40 BDAB CC(C)COCCCNC1CSC1 308146337 LUWDNVBWNIUHIL-UHFFFAOYSA-N 203.351 1.754 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@](F)(CC(=O)O)C1 211903564 BDFLUJUUASJTHW-NSHDSACASA-N 247.266 1.810 0 40 BDAB CCOC(=O)Cc1cc(Cl)ncn1 147106295 TZRQMZBIEWJTCT-UHFFFAOYSA-N 200.625 1.236 0 40 BDAB O=C(O)CCCC(=O)OCc1cccnc1 5589214 PHHGAQLTLNYLFX-UHFFFAOYSA-N 223.228 1.380 0 40 BDAB O=S1(=O)[C@H]2C=CC=C[C@H]2[C@H]2C=CC=C[C@H]21 16789906 MGTGABPCZWXAIV-BKUVIOGVSA-N 220.293 1.636 0 40 BDAB CS(=O)(=O)NCCCOC1CCCCC1 36392121 DTAAJVITLROASK-UHFFFAOYSA-N 235.349 1.275 0 40 BDAB OC[C@H]1C[C@H](F)CN1Cc1ccccc1 336208698 OTOSXFWOPVAVJX-NWDGAFQWSA-N 209.264 1.591 0 40 BDAB COC(=O)c1ccnc2[nH]cc(C=O)c12 44712580 YSNAXVDKFQCDET-UHFFFAOYSA-N 204.185 1.162 0 40 BDAB C[C@@H](C(=O)O)C(=O)N[C@H](C)c1ccccc1 77331806 OVBPNOUXVVFRJK-RKDXNWHRSA-N 221.256 1.585 0 40 BDAB O=C(O)[C@H](O)Cc1cccc(Cl)c1 32009964 LTPLLXQULCUYHJ-MRVPVSSYSA-N 200.621 1.328 0 40 BDAB in-vitro O=c1[nH]c(NCc2ccccc2)nc2[nH]ncc12 9011 UZBXTDXGXKKQQJ-UHFFFAOYSA-N 241.254 1.258 0 40 BDAB COC(=O)c1ccc2c(C)cc(=O)oc2c1 136632 HYJKYIDUUIWJQT-UHFFFAOYSA-N 218.208 1.888 0 40 BDAB CCOC(=O)[C@@H]1O[C@@]12CCOC(C)(C)C2 586478 LQGNSLGZDPLOBR-GZMMTYOYSA-N 214.261 1.276 0 40 BDAB C[C@H](N)CCN1CCN(c2ccccc2)CC1 32627480 SSLLIGZEBJAXAP-ZDUSSCGKSA-N 233.359 1.546 0 40 BDAB COc1ccc(C[C@@H](C)CN)cc1OC 11975099 DKJSHDOWDCAAQI-SECBINFHSA-N 209.289 1.841 0 40 BDAB in-vitro CC1=NN(C(=O)c2ccccc2)[C@](C)(O)[C@@H]1C 1274424 XJOUCELLURZWSZ-NOZJJQNGSA-N 232.283 1.863 0 40 BDAB CCC[C@@H](C)C(=O)N1CCN(C(C)=O)CC1 32873667 JQEODDDYSOWQMX-SNVBAGLBSA-N 226.320 1.113 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H]([C@H]2CC=CC[C@@H]2C)O1 4536950 IMPLYRJPTWVNGT-XYJRDEOASA-N 240.299 1.893 0 40 BDAB C[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)O 6442640 IUIOTBJLMRNYRJ-MRVPVSSYSA-N 244.250 1.438 0 40 BDAB Cc1cc(N2CCN(C(C)C)CC2)nnc1C 110101602 CABZDZBBVRBUGJ-UHFFFAOYSA-N 234.347 1.624 0 40 BDAB Cc1cc(C)cc(NC(=O)[C@@H](C)NC(N)=O)c1 23198235 LHSGYUANKJVVNO-SECBINFHSA-N 235.287 1.299 0 40 BDAB CCOCCOCC[C@@H]1CCCNC1 42771610 DELOHVRANFGRNX-NSHDSACASA-N 201.310 1.429 0 40 BDAB C(=N/Nc1ncnc2[nH]cnc12)\c1ccccn1 54890484 QAWUBZMNRHJLIP-YAXRCOADSA-N 239.242 1.194 0 40 BDAB O=c1cnc(-c2ccc(Cl)cc2)cn1O 1396780 WEMJPHHAVBJDQF-UHFFFAOYSA-N 222.631 1.801 0 40 BDAB CCOCC(=O)Nc1cc(N)ccc1OC 20157207 MCVPMHUGIIKXNK-UHFFFAOYSA-N 224.260 1.252 0 40 BDAB COC(=O)C[C@H]1NC(=O)c2ccccc21 78976105 VQDYXVYRKPNTGL-SECBINFHSA-N 205.213 1.034 0 40 BDAB in-vitro Cc1ccc(N2C(=O)COCC2=O)cc1C 59474429 DDBZETZHJLXFFO-UHFFFAOYSA-N 219.240 1.193 0 40 BDAB C[C@@H](CO)NC(=O)c1cc2c(s1)CCCC2 35205097 GKIXFCUAJUFFDE-QMMMGPOBSA-N 239.340 1.738 0 40 BDAB Cc1ccccc1CC(=O)NCCn1ccnc1 44722500 ZAHVVWBAHPGBCB-UHFFFAOYSA-N 243.310 1.550 0 40 BDAB CCn1nc(C)c(C(=O)Nc2ccon2)c1C 27983108 HPRJHOVEJNZDJG-UHFFFAOYSA-N 234.259 1.760 0 40 BDAB CC[C@@H]1CN(C(=O)[C@@H](N)c2ccccc2)CCO1 36770000 VVNHDJPJKOPMMB-OLZOCXBDSA-N 248.326 1.324 0 40 BDAB N[C@H](CC(=O)O)c1ccc(F)c(F)c1F 2586132 VFDYOXDGOOASSJ-ZCFIWIBFSA-N 219.162 1.578 0 40 BDAB O=C(Nc1ccccc1)N1CCC[C@H](CO)C1 18175172 CXDSRFBACNVHPA-NSHDSACASA-N 234.299 1.923 0 40 BDAB NC[C@@H]1CC(c2ccc3c(c2)CCO3)=NO1 69978320 UHZZZORGKUJRQY-JTQLQIEISA-N 218.256 1.073 0 40 BDAB CC(C)CCNc1ncnc2[nH]cnc12 5086322 FZQMZXGTZAPBAK-UHFFFAOYSA-N 205.265 1.811 0 40 BDAB biogenic CC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCC3 8765271 YLHBKHOIWDFRRQ-UHFFFAOYSA-N 244.250 1.268 0 40 BDAB biogenic CCc1cc(=O)[nH]c(NCc2ccncc2)n1 5183591 BWLIUMAWBWXWLQ-UHFFFAOYSA-N 230.271 1.339 0 40 BDAB Cc1ccc(N2CCC(C(=O)O)CC2)nc1 19260931 QUAOLILOJUFFCQ-UHFFFAOYSA-N 220.272 1.691 0 40 BDAB in-vitro COc1ccc(NC(=O)C(C)C)cc1N 20343002 UJYCVTJELYONAK-UHFFFAOYSA-N 208.261 1.872 0 40 BDAB C[C@H](N)c1cccc(Br)n1 83283675 NVMOBBCPDRYXDX-YFKPBYRVSA-N 201.067 1.864 0 40 BDAB Cn1nc(C(=O)Nc2ccc(F)cc2)ccc1=O 7638456 HVPOTCPBTQRTFM-UHFFFAOYSA-N 247.229 1.172 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(N)c2)C[C@@H](C)O1 21958659 WOLQQQDISBPSHC-AOOOYVTPSA-N 234.299 1.518 0 40 BDAB CCc1nc(CNS(=O)(=O)C2CC2)cs1 173128281 OIHMOIJAPJSOID-UHFFFAOYSA-N 246.357 1.287 0 40 BDAB O=C(NC1CC=CC1)c1ccnc(F)c1 79107041 DOUBINGMUJEGAJ-UHFFFAOYSA-N 206.220 1.669 0 40 BDAB Cc1ncccc1OCc1nnnn1C1CC1 97082582 LQYHIKBUSWUMJQ-UHFFFAOYSA-N 231.259 1.290 0 40 BDAB OC[C@H]1C=C[C@@H](Nc2cnc3ccccc3n2)C1 95406841 PSVOOBVRXJHCCP-WDEREUQCSA-N 241.294 1.979 0 40 BDAB CC[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O 34586604 QUJJZDFGKLKCJR-WRWORJQWSA-N 229.276 1.764 0 40 BDAB CCOC(=O)c1ccc(CN2CCOCC2)o1 62718779 YDOHNSLCFVKNSX-UHFFFAOYSA-N 239.271 1.289 0 40 BDAB CCc1nn(C(C)(C)C)c2ncnc(N)c12 65734189 ROXQNWRGRNAAAH-UHFFFAOYSA-N 219.292 1.726 0 40 BDAB in-vitro CC[C@@H](NC(=O)OC(C)(C)C)C(C)=O 39091343 OYMVICMFVPPYRS-MRVPVSSYSA-N 201.266 1.879 0 40 BDAB CC(C)Cn1cc(-c2nccc(=O)[nH]2)cn1 72226212 PVYLITAHDVWWHR-UHFFFAOYSA-N 218.260 1.289 0 40 BDAB Cc1ccc2c(c1)[C@@H](C(=O)O)C[C@@H](O)N2 74934384 VJGAWZSNPBFKST-WCBMZHEXSA-N 207.229 1.297 0 40 BDAB c1nc(CC[C@H]2CCCN2)cc(N2CCCC2)n1 72386393 SIOUGOUHHPIPOM-GFCCVEGCSA-N 246.358 1.761 0 40 BDAB C[C@H]1C[C@@H]1NC(=O)N1CCSCC1 78441182 KRAOMQSTQXOEJU-YUMQZZPRSA-N 200.307 1.153 0 40 BDAB CC(C)c1noc(-c2cccnc2NN)n1 70451570 XCYDMCVFIZMPNE-UHFFFAOYSA-N 219.248 1.541 0 40 BDAB Cn1cc(OCc2ccccc2)c(=O)cc1CO 74942101 GFQLQRPYXFWDLI-UHFFFAOYSA-N 245.278 1.457 0 40 BDAB CNc1ccc([C@H]2CCCN2C=O)c(C)n1 72219088 DBCDFCDPWHXRKM-LLVKDONJSA-N 219.288 1.725 0 40 BDAB C[C@@H](CC(=O)Nc1ccccc1)[C@@H](C)N 72208162 XBDKHTVRZFOLSN-VHSXEESVSA-N 206.289 1.999 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 217897946 BQUFJPVUVCYXBL-JXUBOQSCSA-N 227.304 1.671 0 40 BDAB C[C@@H](c1nccs1)N1CCN[C@H](C)C1 72203940 KFZHVOFFFZHVDL-BDAKNGLRSA-N 211.334 1.498 0 40 BDAB CCOC(=O)c1cn2c(Cl)cncc2n1 82046733 NLENKCPJZDVBMI-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB O=C(CF)N1C(=O)OC[C@@H]1Cc1ccccc1 83317096 FVMCKARGHYYUMF-JTQLQIEISA-N 237.230 1.546 0 40 BDAB CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)C1(C)C 40710702 MPRMNWDIYNBXRC-YUMQZZPRSA-N 214.261 1.385 0 40 BDAB COc1ccc2c(c1OC)CC[C@H]2NN 199523232 ZHCNWCOGRBPLMV-SECBINFHSA-N 208.261 1.154 0 40 BDAB Cn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cn1 43982767 YNBITHQAMNCQQI-MDWZMJQESA-N 245.242 1.774 0 40 BDAB Cc1ccc(CNC(=S)Nc2ncccn2)o1 225916910 CBMRRLVTJGGKJX-UHFFFAOYSA-N 248.311 1.865 0 40 BDAB C[C@@H](N)c1ncccc1Br 83283672 SVDQMJUOIHNSKT-RXMQYKEDSA-N 201.067 1.864 0 40 BDAB CCOC[C@@H]1CN(CC2CC2)Cc2ncn(C)c21 96060222 IDODUAGGQXQLBH-LBPRGKRZSA-N 249.358 1.766 0 40 BDAB OC[C@H](O)CN[C@H]1CCC[C@H]1Cc1ccccc1 253370096 LZLWOVHHTSUGAJ-ZNMIVQPWSA-N 249.354 1.341 0 40 BDAB CNC(=O)c1cnc([C@H]2CCCCN2)s1 257225890 FIGIERWJNSQQRN-SSDOTTSWSA-N 225.317 1.317 0 40 BDAB O=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2C[C@H]1CS2 575607646 OBKOHDVTSHKTCD-DTWKUNHWSA-N 249.339 1.617 0 40 BDAB CCc1ccc(N2C(=O)N(C)C(C)(C)C2=O)nc1 905497195 JFNRKCHOLMSPGQ-UHFFFAOYSA-N 247.298 1.821 0 40 BDAB CC(C)CNC(=O)CN1C[C@@H](C)C[C@H](C)C1 48614636 WABPMHBQAVBVRQ-RYUDHWBXSA-N 226.364 1.737 0 40 BDAB CC(C)C[C@H](CO)NCC1CCOCC1 52172319 JGDWRQWAYBJPCK-GFCCVEGCSA-N 215.337 1.410 0 40 BDAB CCCC[C@H](CC)CNC(=O)COC 57025771 OVDHCRIYIFNZRO-JTQLQIEISA-N 201.310 1.965 0 40 BDAB C[C@@H](O)C(=O)OCCOCc1ccccc1 16889979 PBXWRTIMUDYEEH-SNVBAGLBSA-N 224.256 1.127 0 40 BDAB CCOC(=O)[C@H]1CN[C@H](c2ccccc2)C1 95635258 PBHVLJGBLGLONL-NEPJUHHUSA-N 219.284 1.900 0 40 BDAB in-vitro O=C(Nc1ccccc1C(=O)O)c1cnco1 217687511 COBCDNFUZUOAHG-UHFFFAOYSA-N 232.195 1.625 0 40 BDAB O=C1C[C@H](c2cc3ccccc3o2)C(=O)N1 1888853493 NWENAEBYBOVVKZ-MRVPVSSYSA-N 215.208 1.563 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)c1ccco1 40634463 JVSPASRMTLDZBK-IUCAKERBSA-N 209.245 1.529 0 40 BDAB COC(=O)c1cccc2c1NC(=O)[C@@H]2C 575441051 PWPBIUUBKLNWIN-ZCFIWIBFSA-N 205.213 1.529 0 40 BDAB c1ccn2cc(CN3CCCNCC3)nc2c1 19395465 GMFPENFQEZFGQU-UHFFFAOYSA-N 230.315 1.130 0 40 BDAB c1cc(-c2cncnc2)nc([C@@H]2CNCCO2)c1 19695386 URAVHAUJPAILCS-ZDUSSCGKSA-N 242.282 1.200 0 40 BDAB FC(F)(F)Oc1cccc(-c2nnn[nH]2)c1 2572611 YKYWVXHVSVSQOX-UHFFFAOYSA-N 230.149 1.765 0 40 BDAB in-vitro CCC[C@@](C)(NC(=O)c1cccnc1)C(=O)O 36337397 YAIWJDDHBURUSP-GFCCVEGCSA-N 236.271 1.455 0 40 BDAB CC1(CN2CCN3C(=O)CC[C@H]3C2)CC1 555595103 KYHGECNVDLMVSO-JTQLQIEISA-N 208.305 1.093 0 40 BDAB Cn1c(=O)n(C)c2cc(-n3cccc3)ccc21 28526846 MMQFBFVZIZJHBM-UHFFFAOYSA-N 227.267 1.668 0 40 BDAB COC(=O)Nc1cccc2c1CCNC2 37372832 FAURJKZTWDABDM-UHFFFAOYSA-N 206.245 1.511 0 40 BDAB in-vitro Cc1ccccc1C(=O)N[C@H]1CCCCNC1=O 40521339 AIOVVOAXKXHCRW-LBPRGKRZSA-N 246.310 1.394 0 40 BDAB CC[C@H](Nc1ncnc2ccccc12)C(=O)O 64836 WVKHAFMZAMKNJB-VIFPVBQESA-N 231.255 1.905 0 40 BDAB biogenic NC(=S)N[C@H]1CCOc2ccccc21 51987641 FSKVFCGNLMTRFY-QMMMGPOBSA-N 208.286 1.343 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccccc1)C(=O)N1CCCC1 21003698 QGIHPRZJFNEKFF-NSHDSACASA-N 246.310 1.427 0 40 BDAB CCNC[C@@H](O)COCc1ccccc1OC 2641903 MABNLINZIPNBSN-GFCCVEGCSA-N 239.315 1.182 0 40 BDAB O=C1C[C@@H](Sc2ccccc2)[C@H]2CO[C@@H]1O2 1056720 DHCDASQHIRYVRW-IJLUTSLNSA-N 236.292 1.862 0 40 BDAB CCCNC(=O)NCc1cccnc1OCC 32795185 GETSBABMWBWCQI-UHFFFAOYSA-N 237.303 1.690 0 40 BDAB c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1 1628676 STVWNEVGTHFIJG-UHFFFAOYSA-N 228.259 1.038 0 40 BDAB Oc1c[n+](Cc2ccccc2Cl)no1 1684520 QAGSWXOUQBIFTD-UHFFFAOYSA-O 211.628 1.369 0 40 BDAB OCc1cccc(Cc2cnc[nH]2)c1O 4674529 PGVXBSSEVQUMQM-UHFFFAOYSA-N 204.229 1.198 0 40 BDAB in-man COC(=O)[C@]1(C(F)(F)F)CC=CCO1 4698297 PWRVOHRDESZIIS-ZETCQYMHSA-N 210.151 1.437 0 40 BDAB COc1ccc(CNC(=N)N)cc1Cl 494731 AZIKBZVFAZCMMM-UHFFFAOYSA-N 213.668 1.332 0 40 BDAB Cc1ccc(NC(=O)CS(C)(=O)=O)c(C)c1 32929949 FJHUQTKZCQQLJT-UHFFFAOYSA-N 241.312 1.287 0 40 BDAB CCOC(OCC)[C@@H]1CCO[C@H]1OCC 22637738 DNWIQYGZMJTBKC-GXSJLCMTSA-N 218.293 1.785 0 40 BDAB in-vitro Nc1cc(=O)[nH]c(=S)n1C1CCCCC1 12428331 FZMYTUFAPGIZFO-UHFFFAOYSA-N 225.317 1.993 0 40 BDAB CC(=O)NC[C@H](c1ccco1)N1CCCCC1 47648335 MVJAUJQLLPDFHB-GFCCVEGCSA-N 236.315 1.943 0 40 BDAB C[C@H]1CN(C(=O)C(C)(C)C)C[C@@H]1N(C)C 76051038 TUFQDSFFIVZTOA-UWVGGRQHSA-N 212.337 1.441 0 40 BDAB C[C@@H](CCc1ccco1)NC(=O)[C@@H]1CCCO1 47741548 XCKKPLXKETUQQH-JQWIXIFHSA-N 237.299 1.896 0 40 BDAB CN(C)CCOc1ccccc1N1CCNCC1 43461316 MZUBUHQECMSCCF-UHFFFAOYSA-N 249.358 1.037 0 40 BDAB O=C(O)CNc1cc(Cl)ccc1C(=O)O 21988796 UDXGKLGUAJLLCJ-UHFFFAOYSA-N 229.619 1.535 0 40 BDAB CNCCNc1ccnc2ccccc12 54244728 ZPELGCKCYASDGP-UHFFFAOYSA-N 201.273 1.866 0 40 BDAB CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N[C@@H]3C2 100002502 DPJYJNYYDJOJNO-MRTMQBJTSA-N 215.318 1.114 0 40 BDAB in-vitro O=C(Cc1ccc(F)cc1)Nc1cn[nH]c1 35237572 BUHWWDOAQAEWFW-UHFFFAOYSA-N 219.219 1.730 0 40 BDAB Cc1cc(=O)[nH]c(-c2ccnc(Cl)c2)n1 57218670 ZKHMGYNSHSXSJW-UHFFFAOYSA-N 221.647 1.794 0 40 BDAB in-vitro O=C(c1ccc[nH]c1=O)N1CCc2ccccc21 57553955 DPNVTHPGPQSFBR-UHFFFAOYSA-N 240.262 1.578 0 40 BDAB CCCCCc1nc2ccccc2c(=O)n1N 2059465 ILADSIHUJQBNCC-UHFFFAOYSA-N 231.299 1.843 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1ccn(C)c(=O)c1 58343922 UDEDCZHUPPHWSX-GFCCVEGCSA-N 248.326 1.790 0 40 BDAB CC1(C)COC2(CC[C@H](C(=O)O)C2)OC1 118523851 KAUAVLRCOZZFLP-QMMMGPOBSA-N 214.261 1.640 0 40 BDAB COC(=O)c1ccc2c(c1)[C@]1(CCN1)CCO2 306145309 BBKPBHUHUGEDRW-ZDUSSCGKSA-N 233.267 1.444 0 40 BDAB COC(=O)CCN(C)Cc1c(C)noc1C 48335091 LMINLUGMMWPKHA-UHFFFAOYSA-N 226.276 1.286 0 40 BDAB COC(OC)(OC)c1cc2ccccc2c(=O)[nH]1 3888436 NQBRJQFNQDAFOV-UHFFFAOYSA-N 249.266 1.578 0 40 BDAB CC(C)(C)C(=O)Nc1nccnc1C(=O)O 63215423 WSUOGFUQNXALMM-UHFFFAOYSA-N 223.232 1.159 0 40 BDAB in-vitro Nc1ccccc1C(=O)CCCC(=O)O 13356583 YBVJFTZHYVKQJD-UHFFFAOYSA-N 207.229 1.706 0 40 BDAB O=C(NCCc1cccc(O)c1)C1CC1 63866185 XGLCSIUTQYMBDQ-UHFFFAOYSA-N 205.257 1.461 0 40 BDAB Cc1nc2n(n1)C[C@@H](NCc1ccsc1)CC2 69778477 AMKWFZRKGACMCE-NSHDSACASA-N 248.355 1.753 0 40 BDAB Cc1cc(=O)n2nc(-c3ccccc3)cc2[nH]1 18136531 KHETXCDANRAZGQ-UHFFFAOYSA-N 225.251 1.998 0 40 BDAB CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 6294705 RTRWATYQWLLZHV-UHFFFAOYSA-N 249.339 1.535 0 40 BDAB C[C@H](N)CN1CCC(CN2CCCC2)CC1 62036375 UTIBOHILZIMKDJ-LBPRGKRZSA-N 225.380 1.141 0 40 BDAB C[C@H](C(N)=O)N1CCC[C@H](C(F)(F)F)C1 65519369 CXDKRRJBNWRLPC-RQJHMYQMSA-N 224.226 1.135 0 40 BDAB COC(=O)[C@@H](C)NC(=O)NCc1ccccc1 5422040 MVOSXBFYMONFPD-SECBINFHSA-N 236.271 1.047 0 40 BDAB O=C(O)c1nn(-c2ccc(F)cc2)ccc1=O 6645496 CKMATXNXEMOXBH-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB CCOC(=O)C1(C(=O)OCC2CC2)CC1 92566482 PELHMTVMKJIGQR-UHFFFAOYSA-N 212.245 1.283 0 40 BDAB COc1ccccc1CN[C@@H](C)Cn1cncn1 67505007 ZHNZLGIFCKHGCM-NSHDSACASA-N 246.314 1.465 0 40 BDAB c1ccc(SCCN2CCNCC2)cc1 19369649 KVSFTLLHQGAGKB-UHFFFAOYSA-N 222.357 1.684 0 40 BDAB in-vitro CCN(CC(C)(C)O)C(=O)c1ccncc1 81746931 NYFXLHBRCSXUEM-UHFFFAOYSA-N 222.288 1.315 0 40 BDAB O=C(CN1CCCc2cccc(F)c21)NC1CC1 69384732 CWTONSLZKRJEBB-UHFFFAOYSA-N 248.301 1.857 0 40 BDAB O=C(O)[C@H]1CCCN(CCOc2ccccc2)C1 19787911 NOJVISZXHQIXEO-LBPRGKRZSA-N 249.310 1.862 0 40 BDAB O=C(O)c1ccc(CNC(=O)C2CC=CC2)o1 94554556 NSXBGNUHICZQRP-UHFFFAOYSA-N 235.239 1.560 0 40 BDAB Cc1cccnc1NC(=O)[C@H]1CCCNC1 19814065 ZKSOLNKGNCPIGL-JTQLQIEISA-N 219.288 1.328 0 40 BDAB in-vitro CC(C)S(=O)(=O)c1ccc(CN)cc1 72220983 YUJMSYNGTGYQBB-UHFFFAOYSA-N 213.302 1.327 0 40 BDAB NCCCCCCN1CCSCC1 20257462 GROIUTOISQPHGO-UHFFFAOYSA-N 202.367 1.554 0 40 BDAB C[C@@H](CC(N)=O)NC[C@H](C)c1ccccc1 78739036 KLPTWIHQIKNYJX-QWRGUYRKSA-N 220.316 1.644 0 40 BDAB OCC[C@@H](NCC1OCCO1)C1CCCCC1 97376808 CKWSHNXNHWDKTL-GFCCVEGCSA-N 243.347 1.280 0 40 BDAB Cc1cc(C(=O)O)nn1-c1cccnc1 79387407 JJCQDUIHVRSJKQ-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N(CC(=O)O)Cc1ccccc1 95969929 JIDVANHRAASINY-JQWIXIFHSA-N 247.294 1.756 0 40 BDAB COc1cnn([C@H]2CCCCO2)c(=O)c1Cl 39077376 GLUSLLVUVQEDNZ-MRVPVSSYSA-N 244.678 1.604 0 40 BDAB Cc1nc(N2CC[C@H](O)C2)cc(C(F)(F)F)n1 407947284 MUDUTQOAOGJJMK-ZETCQYMHSA-N 247.220 1.375 0 40 BDAB O=C1CCN(CC(=O)OCc2ccccc2)CC1 71614885 NZJNMGYKSKNROE-UHFFFAOYSA-N 247.294 1.395 0 40 BDAB C/C=C/C=C/C(=O)NCc1cccnc1OC 30307541 PWBKBEPFEXPTFQ-SALQQRKASA-N 232.283 1.839 0 40 BDAB CCOC(=O)c1nc(-c2ccoc2C)n[nH]1 71048942 HXCVOTWXBNGGFV-UHFFFAOYSA-N 221.216 1.550 0 40 BDAB CC1=NCCN1S(=O)(=O)c1ccccc1 32501717 QKGICBOZGLRQEL-UHFFFAOYSA-N 224.285 1.109 0 40 BDAB C[C@@H](c1cnccn1)N1CCC[C@H](CO)C1 72202898 ZXTPHABXDVSFCI-QWRGUYRKSA-N 221.304 1.242 0 40 BDAB CCCCCCC(=O)N1CCN[C@H](C)C1 71978915 LNXZWYZYXWLTGA-LLVKDONJSA-N 212.337 1.777 0 40 BDAB NNc1cccc(OCc2ccncc2)n1 33358734 CDKSGLCIPHPWKV-UHFFFAOYSA-N 216.244 1.341 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)C(C)(C)O 39093191 ZBSFLGNSQZRBCS-ZETCQYMHSA-N 203.282 1.671 0 40 BDAB COCCNC(=O)NCc1cc(C)oc1C 70640520 OOEOWOQMKRYJTE-UHFFFAOYSA-N 226.276 1.342 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCNC1 34103768 IJYPYUPBGKMAPY-SNVBAGLBSA-N 245.731 1.476 0 40 BDAB Cn1nc(C(=O)O)cc1COc1ccccc1 41258530 HZRGJWOMSIJQIH-UHFFFAOYSA-N 232.239 1.697 0 40 BDAB CC(C)c1nnc(N(C)C[C@@H](C)O)s1 195575095 URBUQVKCWDONTP-SSDOTTSWSA-N 215.322 1.479 0 40 BDAB O=C1CCCC[C@H](c2cc(C(=O)O)ccn2)N1 85385368 RDHCEJBLPRCBPF-SECBINFHSA-N 234.255 1.511 0 40 BDAB NC(=O)Cn1ccc(=O)c2ccc(Cl)cc21 225731829 JGZAHCCFANZNMV-UHFFFAOYSA-N 236.658 1.140 0 40 BDAB CC(=O)c1ccc(C2=CCS(=O)(=O)C2)cc1 225770043 KZZRRRGULDTKCY-UHFFFAOYSA-N 236.292 1.701 0 40 BDAB C[C@H]1NCCC[C@@H]1C(=O)N1CCCCC1 87122051 HYNWCGPXMNVYNI-MNOVXSKESA-N 210.321 1.387 0 40 BDAB CCOC(=O)[C@@H]1CCN[C@@H]1c1ccccc1 82110831 PXFPDTOVEBHWER-VXGBXAGGSA-N 219.284 1.900 0 40 BDAB C[C@H]1CCc2nn([C@H](C)C(=O)O)c(=O)cc2C1 95097464 ZGPKQMQNJCAROO-JGVFFNPUSA-N 236.271 1.014 0 40 BDAB Cn1cccc1C(=O)N1CC(CC(F)F)C1 335384843 PFONPKWTTIYBAD-UHFFFAOYSA-N 228.242 1.752 0 40 BDAB Cn1nccc1CNCc1ccccc1C(=O)O 236086732 AJZACFUFYVOYEM-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB c1cc(CN2CCC3(CNC3)C2)cs1 96202792 ZUPXEXRGMQNZMK-UHFFFAOYSA-N 208.330 1.543 0 40 BDAB Cc1cc(C(=O)NC2(C(F)F)CC2)ccn1 336509885 YJGGJLMRLXSUET-UHFFFAOYSA-N 226.226 1.918 0 40 BDAB O=c1[nH]ccc2nc(C(F)(F)F)ccc12 95774289 NAUGQCJDSOPFLF-UHFFFAOYSA-N 214.146 1.942 0 40 BDAB O=C1N[C@@]2(CCCSC2)N2CCCC[C@@H]12 98013820 PAOCMMGWHOVMQK-ONGXEEELSA-N 226.345 1.194 0 40 BDAB C[C@H](O)[C@H]1CCCN(Cc2cccn2C)C1 97095344 YTHJJLBPWDUKND-RYUDHWBXSA-N 222.332 1.618 0 40 BDAB CN1C(=O)c2cncc(Br)c2C1=O 575421852 CCSSMONCYDJUCP-UHFFFAOYSA-N 241.044 1.070 0 40 BDAB O=C(O)C1(C(=O)O)C[C@H]2CCCC[C@@H]2C1 575602842 YBIFBICLQIKBOF-HTQZYQBOSA-N 212.245 1.742 0 40 BDAB O=C1C=C[C@@H]2C=C(Br)C=C[C@@H]2N1 584578724 DPPCZHJRHBMMSQ-SVRRBLITSA-N 226.073 1.506 0 40 BDAB Cc1noc(C)c1CC(=O)N1CCOC[C@H]1C 44912643 MVQVGSAURCNQOV-MRVPVSSYSA-N 238.287 1.081 0 40 BDAB Nc1nc(C(F)(F)F)ncc1Br 95830480 DZWBVYLQAPRBOZ-UHFFFAOYSA-N 241.998 1.840 0 40 BDAB O=Cc1cc(Br)cc(C=O)c1O 8731875 OEHFPZMUTXRLFE-UHFFFAOYSA-N 229.029 1.780 0 40 BDAB CN(C)C(=O)[C@@H](CN)Cc1ccc(F)cc1 50304575 JYZWVOVXGVVHCJ-SNVBAGLBSA-N 224.279 1.031 0 40 BDAB COc1cc(C2CNC2)cc(OC)c1OC 71524902 CUCFRPTXUYQVLA-UHFFFAOYSA-N 223.272 1.399 0 40 BDAB C[C@@H](NCC(C)(C)S(C)(=O)=O)C(C)(C)C 95423590 ITYMLTJRXBBFHW-SECBINFHSA-N 235.393 1.834 0 40 BDAB CC(C)(C)[C@H](CCO)NC(=O)c1cccnc1 97046214 DRNTWRAEDKEAHQ-NSHDSACASA-N 236.315 1.609 0 40 BDAB Cc1ccc(C(=O)Nc2n[nH]c(C)n2)c(C)c1 78403493 HTAJMEMOSXTBHZ-UHFFFAOYSA-N 230.271 1.982 0 40 BDAB COc1ncc(NC(=O)c2cccs2)cn1 75172067 QVIVYEVQNNMHRH-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB CC[C@@H](C[C@@H](C)CO)NC1CSC1 308494723 STHYZFFMXAFSHJ-BDAKNGLRSA-N 203.351 1.489 0 40 BDAB Cc1nsc(N2CC(Cn3ccnc3)C2)n1 1889078026 QFFKJZNZWKFGJD-UHFFFAOYSA-N 235.316 1.179 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CC[C@@H]1CNC2 34752174 WATXNHHBICSVMQ-LDYMZIIASA-N 212.293 1.263 0 40 BDAB CC(C)N1C[C@H](C)[C@@H](O)N1C(=O)c1ccccc1 5358487 OGSGKORNGKZTRE-WCQYABFASA-N 248.326 1.722 0 40 BDAB COCC(=O)OC[C@H]1CCCN2CCCC[C@H]12 5743036 HFNRVGNQFRTRRF-VXGBXAGGSA-N 241.331 1.441 0 40 BDAB Cc1ccc(OC[C@H]2CNCCO2)cc1 11587390 CBTFVMDQMXEZAE-GFCCVEGCSA-N 207.273 1.362 0 40 BDAB NC(=O)c1cnc([C@H]2CCCCN2)s1 205695297 BEWFZDUWERKFII-ZCFIWIBFSA-N 211.290 1.057 0 40 BDAB Cc1ccc(C)c(NC(=O)CCn2cncn2)c1 10815808 RMOSCJANVHBISC-UHFFFAOYSA-N 244.298 1.924 0 40 BDAB Cc1cnc(N2C[C@H]3CCCC[C@]3(CO)C2)nc1 1888843707 VFLLXPNAPKPEIM-TZMCWYRMSA-N 247.342 1.774 0 40 BDAB CN(C)[C@]1(C(=O)O)CCc2ccccc21 37357906 ANQBUBVGJORSTE-GFCCVEGCSA-N 205.257 1.474 0 40 BDAB biogenic,in-vitro c1cnc2ncnc(NC[C@@H]3CCCO3)c2c1 41472833 QXFDYJVPVIJNGN-VIFPVBQESA-N 230.271 1.616 0 40 BDAB N[C@H]1CCCc2ccc(CC(=O)O)cc21 713794343 FKMRFJKKCCBAQT-NSHDSACASA-N 205.257 1.650 0 40 BDAB Oc1cc2nc(-c3ccco3)nc(S)n2n1 4772668 GHTJJMLLATZXEA-UHFFFAOYSA-N 234.240 1.379 0 40 BDAB CS(=O)(=O)NCCc1cccc2ccccc12 30430198 MQGUPLUYVSZGAC-UHFFFAOYSA-N 249.335 1.932 0 40 BDAB Cc1ccc(N2N=C[C@H](C(=O)O)C2=O)cc1C 100489104 CQRWRXHYUYNACA-JTQLQIEISA-N 232.239 1.337 0 40 BDAB Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1 40471482 VKCFABOTSHKXHB-UHFFFAOYSA-N 248.282 1.206 0 40 BDAB CC(=O)c1cc2c(s1)SCC(=O)N2 161538 NFJDUFIHRNIEIY-UHFFFAOYSA-N 213.283 1.995 0 40 BDAB in-vitro CS[C@H](C)C(=O)Nc1cc(C)nn1C 40525089 AWMIKUSVQMCQMG-SSDOTTSWSA-N 213.306 1.419 0 40 BDAB CCC(=O)OCCN1C(=O)c2ccccc2C1=O 143568 XVQDVUVUUYOALV-UHFFFAOYSA-N 247.250 1.236 0 40 BDAB Cc1ccccc1Nc1cc(=O)[nH]c(=O)[nH]1 169538 IVUSPLCDAZBSLB-UHFFFAOYSA-N 217.228 1.115 0 40 BDAB CCCCNC(=O)N[C@@H]1CCCC[C@H]1CO 81468610 ZXOVYDUWRZQURM-WDEREUQCSA-N 228.336 1.637 0 40 BDAB Cc1noc(C)c1CN(C)C(=S)NC1CC1 46110634 WMZJEXCACCMRFQ-UHFFFAOYSA-N 239.344 1.760 0 40 BDAB CNC(=O)c1c(F)cccc1Br 75852452 KLGPTTXNBFPLDE-UHFFFAOYSA-N 232.052 1.948 0 40 BDAB NC(=O)C1(Br)CCCCC1 1594369 PQAYLNLMILMHJL-UHFFFAOYSA-N 206.083 1.570 0 40 BDAB C=CC(=O)O[C@H](C)C(=O)OCC(C)C 2041783 OEKPRRGAVCJGSW-MRVPVSSYSA-N 200.234 1.303 0 40 BDAB O=C(O)c1nc2nc(Cl)c(Cl)nc2[nH]1 6494814 YXRXEPZMAPZYMM-UHFFFAOYSA-N 233.014 1.358 0 40 BDAB in-vitro O=C1OC[C@H](COCc2ccccc2)O1 6864212 PLTALYMSSXETDZ-JTQLQIEISA-N 208.213 1.739 0 40 BDAB in-vitro COC(=O)[C@]12CC[C@@](C)([C@@H](N)C1)C2(C)C 103707871 FJOFSQOENBVKBX-UWJYBYFXSA-N 211.305 1.703 0 40 BDAB Cc1cc(C)c2[nH]c(C(=O)O)c(CCN)c2c1 408651 JJPBBLYMQPFDKW-UHFFFAOYSA-N 232.283 1.984 0 40 BDAB Oc1nc(Cl)nc2[nH]c(Cl)nc12 8581286 HOQHPUCMKQADER-UHFFFAOYSA-N 205.004 1.365 0 40 BDAB CCN1CCN(C(=O)c2scnc2C)CC1 46743265 NUFAAGTXTJVUSE-UHFFFAOYSA-N 239.344 1.229 0 40 BDAB C[C@@H]1CCCN(CCNC(=O)[C@@H]2CCCO2)C1 46863144 OFDHKJCTKNUNHD-NEPJUHHUSA-N 240.347 1.014 0 40 BDAB CS[C@H](C)C(=O)Nc1ncccc1O 33221379 SVSFLUUCGDOVRZ-ZCFIWIBFSA-N 212.274 1.477 0 40 BDAB Cc1cc(C)cc(C[C@H](C(=O)O)N(C)C)c1 57514089 UNPNOVKXSLTWPH-GFCCVEGCSA-N 221.300 1.861 0 40 BDAB C[C@H](CNC(=O)c1ccccc1)C(=O)O 33506701 CCEBPEVKSYSXIR-MRVPVSSYSA-N 207.229 1.137 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1nnc2ccccn12 23244564 PVIHZSREFQLUNF-IUCAKERBSA-N 230.271 1.002 0 40 BDAB O=C1[C@@H]2CCCC[C@@H]1[C@@H](N1CCOCC1)CC2 104284038 SNFCONHORNRIMQ-UPJWGTAASA-N 237.343 1.857 0 40 BDAB Cc1nn(CC(F)(F)F)c(C)c1CN 54716390 YQFIEBGJGLWMOR-UHFFFAOYSA-N 207.199 1.521 0 40 BDAB C[C@@H](c1ccccc1)N1C(=O)CC(=O)NC1=O 106119991 KCWHBIDDXMOGPH-QMMMGPOBSA-N 232.239 1.216 0 40 BDAB C[C@H](NS(C)(=O)=O)[C@H]1C[C@@H]2CC[C@@H]1C2 101988776 GBSFKWZWTAYJEA-SGIHWFKDSA-N 217.334 1.360 0 40 BDAB COCCCNC(=O)c1cc(Cl)ccc1N 20155195 PMNDTMNVFNQQOX-UHFFFAOYSA-N 242.706 1.689 0 40 BDAB O=C1N(Cc2ccncc2)CC[C@]12CCCNC2 59711661 CIMSLEQCPCLVPW-AWEZNQCLSA-N 245.326 1.184 0 40 BDAB COC(=O)C[C@H](CN)c1cccc(Cl)c1 57517803 ALAGUDIEYNICAD-SECBINFHSA-N 227.691 1.945 0 40 BDAB O=C(O)CN1CCCc2sccc2C1=O 58038024 XVNIHLWEQXHXPC-UHFFFAOYSA-N 225.269 1.221 0 40 BDAB CCn1nccc1C(=O)NCCc1ccccc1 28577087 ZPPJLTGSWCZVDN-UHFFFAOYSA-N 243.310 1.876 0 40 BDAB Cc1c(NCc2ccn(C)n2)cnn1C 20350821 DZCZEKVKUSQJPB-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCc1cc(=O)[nH]c(-c2ccccn2)n1 36755152 WIEVETVDQZKIBG-UHFFFAOYSA-N 201.229 1.394 0 40 BDAB Cc1nc([C@H](N)c2ccccc2F)no1 36762380 AGVCUJHDNMDSGD-SECBINFHSA-N 207.208 1.565 0 40 BDAB in-vitro CC(C)C[C@@H](NC(=O)c1cscn1)C(=O)O 62353600 YXORKBUFRHCMGV-SSDOTTSWSA-N 242.300 1.372 0 40 BDAB CC(=O)Nc1ccc(NC(C)=O)c(C)c1 2566820 ZYCWUKASEILJBB-UHFFFAOYSA-N 206.245 1.912 0 40 BDAB Cn1c(C(=O)O)cc(=O)c2cc(Cl)ccc21 62618432 JQVLSJKLNLOGJY-UHFFFAOYSA-N 237.642 1.890 0 40 BDAB O=c1cc(CN2CCCCC2)occ1O 62715960 YXENHQISOGPMNY-UHFFFAOYSA-N 209.245 1.331 0 40 BDAB biogenic COC(=O)[C@@H]1Cc2ccc(C)cc2C(=O)O1 5033538 BOENWJNMXOSCSU-JTQLQIEISA-N 220.224 1.250 0 40 BDAB O=c1cnnc(SCc2ccccc2F)[nH]1 5626319 RZDVKLQVCQRLHN-UHFFFAOYSA-N 237.259 1.596 0 40 BDAB O=C(OCc1ccccc1)N1CCNC2(CC2)C1 66354461 FTSCFSJJJUMAKO-UHFFFAOYSA-N 246.310 1.761 0 40 BDAB O=C(Cn1ccnc1)Nc1ccc(F)c(F)c1 8746478 REBFRQMIQDQXNJ-UHFFFAOYSA-N 237.209 1.800 0 40 BDAB C[C@@H]1C[C@H](N)CN(Cc2ccccc2)C1 68593207 ZIGFEJOVAYQSSS-YPMHNXCESA-N 204.317 1.856 0 40 BDAB in-vitro C[C@@H](CCn1cccn1)OC(=O)c1cccnc1 97113124 RAWNLTDKBNHZJM-NSHDSACASA-N 245.282 1.914 0 40 BDAB C[C@@H](NC(=O)N(C)C)c1ccc(N)cc1 85955928 FSJYRIMHHARDDT-MRVPVSSYSA-N 207.277 1.601 0 40 BDAB OC[C@@H]1CCN(c2nc3cccnc3s2)C1 409422244 DAITWJVZOXJZGW-MRVPVSSYSA-N 235.312 1.510 0 40 BDAB COC(=O)C[C@@H]1COc2ccc(OC)cc21 34521178 UEYJPVIIMYMORG-MRVPVSSYSA-N 222.240 1.734 0 40 BDAB O=C(O)CCC1(CCC(=O)O)CCCCC1=O 4902890 JJECBKSUNXLESC-UHFFFAOYSA-N 242.271 1.846 0 40 BDAB biogenic N[C@@H]1CCCN(c2ccc(F)cc2)C1=O 70061659 KOWYADOCYKQIDR-SNVBAGLBSA-N 208.236 1.280 0 40 BDAB COC[C@@H](C)NC(=O)COc1ccccc1C 70236199 CIZYKWJGCWSOJT-LLVKDONJSA-N 237.299 1.525 0 40 BDAB Cc1ncc(-c2cccc(C(=O)O)n2)[nH]1 74208963 WKTPXKTVQWJYKM-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB CC(C)N(C[C@H]1CCCCN1C)C(=O)[C@H](C)N 79407318 MNSZNYKZAOELMJ-NWDGAFQWSA-N 241.379 1.055 0 40 BDAB O=C(O)Cn1cnc2ccc(Cl)cc2c1=O 49452766 YEMHBURPGKVPNM-UHFFFAOYSA-N 238.630 1.135 0 40 BDAB CCN(CC)CCS[C@H]1CCCCNC1=O 83093325 DGIRQTMADUGSDP-NSHDSACASA-N 244.404 1.730 0 40 BDAB COC(=O)c1cc(Br)oc1CN 85388603 UUWIJHKTNYGRTA-UHFFFAOYSA-N 234.049 1.287 0 40 BDAB Cc1nc2cc(Cl)ccn2c1C(=O)O 40447983 KDAMYDXBTOHODT-UHFFFAOYSA-N 210.620 1.994 0 40 BDAB CCc1ccc(C[C@H](C(=O)O)N(C)C)cc1 41237217 CLCWSUJNMLEBQP-GFCCVEGCSA-N 221.300 1.806 0 40 BDAB Fc1cc(Br)ccc1OC1CNC1 42770062 IUBGLOJORVPFGQ-UHFFFAOYSA-N 246.079 1.939 0 40 BDAB CC(=O)N1CC[C@H](c2nnc(C(C)(C)C)o2)C1 49170809 KXESPSRUTGMJOE-VIFPVBQESA-N 237.303 1.703 0 40 BDAB biogenic,in-vitro CCN(CC)CCN1CCN[C@@H]2CCCC[C@@H]21 225712339 KWKSPPXNVDHOGF-KGLIPLIRSA-N 239.407 1.545 0 40 BDAB O=C1c2ccccc2O[C@]2(C(=O)O)C[C@H]12 85392617 QSIZZYYLHZVVLH-RDDDGLTNSA-N 204.181 1.105 0 40 BDAB COC[C@H](C)NC(=S)Nc1ccncc1 225179051 ZRGFXNXPMOKOBY-QMMMGPOBSA-N 225.317 1.403 0 40 BDAB CCOc1n[nH]c(C(=O)O)c1Br 96509298 CUPSPGYFPHTMBU-UHFFFAOYSA-N 235.037 1.269 0 40 BDAB C1CCC(c2nc([C@@H]3CNCCO3)no2)C1 98213673 ARDSWRBDDFUCDZ-VIFPVBQESA-N 223.276 1.388 0 40 BDAB Cc1ccc(CN2CCO[C@H]3CNCC[C@H]32)o1 96054659 JRSCEYUEFFPVAM-OLZOCXBDSA-N 236.315 1.151 0 40 BDAB C[C@@H](O)C(=O)NC/C=C/c1ccccc1 97232390 SUBLYMAIKPUSDR-VHODGJRUSA-N 205.257 1.197 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@]2(CN)C1 97758992 LHUHSZDKNVVQSN-GWCFXTLKSA-N 240.347 1.982 0 40 BDAB Cc1nn(C)c(C)c1CN(C)C[C@H]1CCCN1 96523701 CBTFPAXJJNYEKD-GFCCVEGCSA-N 236.363 1.221 0 40 BDAB COC(=O)N1c2ccccc2[C@@H]2CNCC[C@H]21 96157349 RHOYYIDCGPGEHJ-CMPLNLGQSA-N 232.283 1.719 0 40 BDAB CN1CC2(C[C@H](OCc3ccncc3)CCO2)C1 248091185 VIULDAIEGZAVJY-CYBMUJFWSA-N 248.326 1.461 0 40 BDAB O=C(c1ccsc1)N1CC[C@@H](c2ncon2)C1 253473084 RHXMAFNQUVYTEK-MRVPVSSYSA-N 249.295 1.761 0 40 BDAB O=C1CCN(c2ccc(Cl)nc2)CC1 256054193 VHMFUYNCXHAFKR-UHFFFAOYSA-N 210.664 1.904 0 40 BDAB CCC(=O)CSc1ncnc2nc[nH]c12 51036820 VQCUQZFIFHGVLD-UHFFFAOYSA-N 222.273 1.424 0 40 BDAB C[S@](=O)CCNCc1c(F)cccc1Cl 89493102 LLMWUIQWQPZPCO-OAHLLOKOSA-N 249.738 1.947 0 40 BDAB CC[C@@](C)(CC(=O)OC)NCc1ccon1 89942038 NIYNOLZLFZORMJ-NSHDSACASA-N 226.276 1.496 0 40 BDAB N[C@]12C[C@H]1CN(Cc1ccc(F)cc1)C2 96054689 OHIMURQOEARGPK-JQWIXIFHSA-N 206.264 1.359 0 40 BDAB COC(=O)CNc1ccc(C(N)=O)c(Cl)c1 40511213 WYFSHXRYKVRLFB-UHFFFAOYSA-N 242.662 1.024 0 40 BDAB C[C@@H](O)CN1CCCC[C@H]1c1cccnc1 5529995 VAZXXAVHCHRHJJ-YPMHNXCESA-N 220.316 1.989 0 40 BDAB biogenic,in-vitro CCC[C@]1(CC)C(=O)NC(=O)NC1=S 5560950 UTTHKCDAAAUZKY-SECBINFHSA-N 214.290 1.350 0 40 BDAB biogenic COCCOCCOc1ccc(N)cc1C 14630454 AFWMAJOFWVDDOK-UHFFFAOYSA-N 225.288 1.619 0 40 BDAB OCc1ccc(OCc2ccccc2)c(CO)n1 14982811 FBQUMHGUSAIOSP-UHFFFAOYSA-N 245.278 1.645 0 40 BDAB Cc1nc2ccccc2nc1-c1n[nH]c(=O)[nH]1 16265540 WTNPOHGAZCDLPH-UHFFFAOYSA-N 227.227 1.017 0 40 BDAB CC(=O)Nc1ccc(/C=C\[N+](=O)[O-])cc1 16923932 BWLIIZFNXSJVLW-SREVYHEPSA-N 206.201 1.892 0 40 BDAB CCOC(=O)N[C@H](C(=O)O)c1ccccc1 19275900 RBYBUHMCHHFGHS-VIFPVBQESA-N 223.228 1.558 0 40 BDAB Nc1n[nH]c2nc([C@H]3CCCCN3)ccc12 19695518 KMKAFWCFIQMFMT-MRVPVSSYSA-N 217.276 1.355 0 40 BDAB C/C=C/C(=O)N1CC[C@H](Oc2ccc(C)cn2)C1 253475895 ZKZJMBNAUKHZMY-PCAWENJQSA-N 246.310 1.946 0 40 BDAB CC[C@H]1CO[C@]2(CCN(C(=O)C3(F)CC3)C2)C1 1565552181 WCUHNOBYLJZFIO-ZYHUDNBSSA-N 241.306 1.906 0 40 BDAB O=C(O)[C@H]1CC(=O)N(C2CC2)[C@H]1c1cccnc1 40162938 AIULLCUFHFFGCU-JQWIXIFHSA-N 246.266 1.218 0 40 BDAB CC[C@@H]1CCCCN1C(=O)CN(C)C(=O)OC 40540719 HJSYOQUGRODHIZ-SNVBAGLBSA-N 242.319 1.476 0 40 BDAB COC(=O)c1cnn2c(C)cc(C)nc12 88395 UDLMCRUPVYARNP-UHFFFAOYSA-N 205.217 1.133 0 40 BDAB O=C(O)[C@@H]1CCCN(c2nccnc2Cl)C1 45918613 LUDPEYNHVHSUTJ-SSDOTTSWSA-N 241.678 1.431 0 40 BDAB CN1CC(N2CCN(Cc3ccccc3)CC2)C1 59823430 LUIRRRHTHZWOCZ-UHFFFAOYSA-N 245.370 1.118 0 40 BDAB C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO 32629088 JVGUACRTSCOTQB-IUCAKERBSA-N 245.319 1.739 0 40 BDAB in-vitro CCC[C@@H](C)[C@]1(C)C(=O)NC(=O)N(C)C1=O 1634045 UITOSQGEGYAGQL-RDDDGLTNSA-N 226.276 1.137 0 40 BDAB CS(=O)(=O)CCN1C[C@H]2CCC[C@H](C2)C1 1662155 QDXYIESXVXMSDX-PHIMTYICSA-N 231.361 1.153 0 40 BDAB CCCNC(=O)[C@H]1CCCN(c2ncccn2)C1 32795145 FGUGFXGTPGOCPV-NSHDSACASA-N 248.330 1.219 0 40 BDAB O=c1nc(Nc2ccccc2F)cn[nH]1 11991001 ZYETVLZDAISQFY-UHFFFAOYSA-N 206.180 1.048 0 40 BDAB O=C1[C@H]2CCCN2C(=O)N1Cc1ccc(F)cc1 32843121 GRRMKYMEXROELF-LLVKDONJSA-N 248.257 1.752 0 40 BDAB CC(C)(C)NC(=N)NCc1ccccn1 52041362 HHJJWSOFIQZMHR-UHFFFAOYSA-N 206.293 1.494 0 40 BDAB NC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1 8764142 TYOBRHWHVZDWNB-UHFFFAOYSA-N 247.229 1.694 0 40 BDAB CCOc1ccc(Nc2nnc(N)[nH]2)cc1 225970120 SIDRISKZCOHRPP-UHFFFAOYSA-N 219.248 1.529 0 40 BDAB O=C(NCc1ccoc1)Nc1nncs1 47089446 KUTXZBAGPHATGY-UHFFFAOYSA-N 224.245 1.453 0 40 BDAB Cc1cc(C)c2c(=O)nc(S)n(C)c2n1 12394878 CLNUGICORCVFAB-UHFFFAOYSA-N 221.285 1.234 0 40 BDAB NNc1nc(=O)c2[nH]cc(-c3ccccc3)c2[nH]1 57519906 BKCXXRFSZCSLIG-UHFFFAOYSA-N 241.254 1.204 0 40 BDAB Nc1nn(-c2ccccc2)cc1C(=O)O 44226651 FYVZPQHOFIQSRZ-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB CCOC(=O)c1nc(C(F)(F)F)no1 51951746 NTPSWYWOOBXDNT-UHFFFAOYSA-N 210.111 1.265 0 40 BDAB C[C@]1(c2cccc3ccccc23)NC(=O)NC1=O 2045032 PIEMNNIYBRGZFM-CQSZACIVSA-N 240.262 1.894 0 40 BDAB NC(=O)CN1CCC(OCc2ccccc2)CC1 58452543 XXQMMCRIPKBQKB-UHFFFAOYSA-N 248.326 1.153 0 40 BDAB c1cc2c(cc1-c1nn3cnnc3s1)OCO2 2242245 GKWUILHSMWQFPC-UHFFFAOYSA-N 246.251 1.582 0 40 BDAB CC(C)CCN(C(=O)c1cccc[n+]1[O-])C1CC1 58876835 VNBNRWHOMZTDIS-UHFFFAOYSA-N 248.326 1.971 0 40 BDAB CN1CCN(C(=O)CSC(F)(F)F)CC1 48072353 GCBGJTUBEILJPE-UHFFFAOYSA-N 242.266 1.013 0 40 BDAB Nc1nc2[nH]c3cccc(Cl)c3c2c(=O)[nH]1 59114398 BCEATAARWXWOBC-UHFFFAOYSA-N 234.646 1.640 0 40 BDAB in-vitro Cc1cc(CN2C(=O)NC3(CCCC3)C2=O)on1 12908530 QUGYKZPREFEIJW-UHFFFAOYSA-N 249.270 1.348 0 40 BDAB CC(=O)Nc1ccccc1/C=C/C(=O)O 64219153 ANVZQEASRUZEQM-VOTSOKGWSA-N 205.213 1.743 0 40 BDAB O=C(NCc1ccsc1)c1cc[nH]n1 49759337 QNHIUIAZCGBAEC-UHFFFAOYSA-N 207.258 1.401 0 40 BDAB CC(C)(C)C(=O)COc1ccc(C(N)=O)cc1 6290253 LZANSOZRSIWJGA-UHFFFAOYSA-N 235.283 1.780 0 40 BDAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)n1cccn1 6343029 OSMWZCZLRCBONG-IUCAKERBSA-N 220.228 1.190 0 40 BDAB CC(C)NC(=O)c1cccc(N(C)C)c1 5392334 RANRUENJVPRKHT-UHFFFAOYSA-N 206.289 1.891 0 40 BDAB CCOC(=O)c1csc([C@@H]2CCCN2)n1 6403828 UKHLURZCGAUBCQ-ZETCQYMHSA-N 226.301 1.744 0 40 BDAB in-vitro Nc1nc(Cl)c(Cl)cc1C(=O)O 82378368 LKILTMUAPKMALE-UHFFFAOYSA-N 207.016 1.669 0 40 BDAB C[C@@H](C(=O)O)C1CN(C(=O)OC(C)(C)C)C1 83070191 XKKBEUZFWAVZFQ-SSDOTTSWSA-N 229.276 1.574 0 40 BDAB in-vitro C[C@H](N)c1cc(F)ccc1N1CCOCC1 19871973 VJANOVQGPHPKAQ-VIFPVBQESA-N 224.279 1.682 0 40 BDAB in-vitro Cc1ccn(Cc2cc(C)no2)c(=O)c1 71857507 PCTAIJOXFCJABE-UHFFFAOYSA-N 204.229 1.501 0 40 BDAB CC[C@H](C)NC(=O)N1CCC[C@H](CCO)C1 71920279 OYTLFJKUWQXWSS-WDEREUQCSA-N 228.336 1.589 0 40 BDAB CC(C)C(=O)N1CCC[C@H](C(=O)N2CCC2)C1 78949019 HKEXPMCSYIAGTR-NSHDSACASA-N 238.331 1.113 0 40 BDAB CCc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)[nH]n1 97251294 PSASPCGJZPRETQ-RKDXNWHRSA-N 237.303 1.222 0 40 BDAB CCCOC(=O)C(C)(C)NC(=O)OC 84756638 YVCLWBUJBGRRDO-UHFFFAOYSA-N 203.238 1.074 0 40 BDAB Cc1cncc(C(=O)N2CCCC[C@@H]2[C@@H](C)N)c1 88451654 SVXRDWYDYFGPLD-DGCLKSJQSA-N 247.342 1.732 0 40 BDAB C[S@@](=O)c1ccc(CNC(=O)C2CC2)cc1 75106110 OOUJIXHXODKTMR-INIZCTEOSA-N 237.324 1.450 0 40 BDAB Cn1nccc1CNCc1cccc(F)c1 20349264 QJKALOVNFUNZJI-UHFFFAOYSA-N 219.263 1.849 0 40 BDAB O=C(NC[C@H](O)C1CCCCC1)C1CC1 69496835 YWCSYMAIWSGUOZ-NSHDSACASA-N 211.305 1.454 0 40 BDAB COc1ccc2ncc3c(=O)o[nH]c3c2c1 64874512 BYLAGPGGJIXNDI-UHFFFAOYSA-N 216.196 1.678 0 40 BDAB CCOCCOCC[C@@H]1CCCCN1 34972568 HOSVEFZOGPJNTK-NSHDSACASA-N 201.310 1.572 0 40 BDAB COCCNc1ccc(N)cc1C(=O)O 37930154 ZTRYBSNEARYRTP-UHFFFAOYSA-N 210.233 1.025 0 40 BDAB COc1cc(OC)cc([C@H]2C[C@@H]2C(=O)O)c1 37380959 BQGQEHIDCZMYBA-MNOVXSKESA-N 222.240 1.892 0 40 BDAB O=C(c1cnc([C@@H]2CCCN2)cn1)N1CCCC1 72387010 MQODKPQDACRGFP-JTQLQIEISA-N 246.314 1.137 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)[C@@H]1C[C@@H]1C 32675881 YKHYTEYVLMWHMB-IMTBSYHQSA-N 207.277 1.631 0 40 BDAB CCCNS(=O)(=O)c1ccc(OC)c(F)c1 37022797 NZCROVOVDFHSEU-UHFFFAOYSA-N 247.291 1.523 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CC[C@H](C(=O)O)C2)n1 71405202 KILAQXYMBWIHCP-UWVGGRQHSA-N 248.282 1.829 0 40 BDAB O=C(O)[C@@H]1OCCO[C@@H]1c1ccc(F)cc1 217698116 LHYUQLRLUIVKFR-NXEZZACHSA-N 226.203 1.367 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCCN1Cc1ncc[nH]1 72357397 WSXSXWRLZYSHBY-JTQLQIEISA-N 231.303 1.778 0 40 BDAB Cc1cc(C)c(C(=O)NCCN(C)C)cc1C 74951576 SLVIKMCPPIIRSJ-UHFFFAOYSA-N 234.343 1.903 0 40 BDAB CCC(=O)N1CCC[C@@H]1c1nc(C)cc(NC)n1 72361322 NGMFIFBGTYLFMS-SNVBAGLBSA-N 248.330 1.900 0 40 BDAB COC(=O)Cn1cnc(-c2ccc(F)cc2)n1 85385317 LIFMFEUFXNNGED-UHFFFAOYSA-N 235.218 1.257 0 40 BDAB CON(C)C(=O)CC(=O)OCc1ccccc1 199813078 DMRAHTDEHDQKIB-UHFFFAOYSA-N 237.255 1.140 0 40 BDAB CCCCC(=O)Nc1cnc(OC)nc1 224279196 FBAJGRWLOKFUBX-UHFFFAOYSA-N 209.249 1.614 0 40 BDAB Nc1cccc(-c2n[nH]c(Cn3ccnc3)n2)c1 40176259 YFYIHMNYTZYZOC-UHFFFAOYSA-N 240.270 1.299 0 40 BDAB O=Cc1cccn(Cc2ccccn2)c1=O 82371201 SPXCNZWPOVIRLZ-UHFFFAOYSA-N 214.224 1.104 0 40 BDAB CS(=O)(=O)c1c[nH]nc1-c1ccc(N)cc1 95097877 RTEZBGPPZHZVCA-UHFFFAOYSA-N 237.284 1.062 0 40 BDAB CCOC(=O)/C(Br)=C1/CCCO1 90460732 NMXGBBLRCHDHIC-VOTSOKGWSA-N 235.077 1.966 0 40 BDAB CC(C)(C)OC(=O)N1CCC(C2CNC2)CC1 95932403 FYSIMLVTGVEINH-UHFFFAOYSA-N 240.347 1.853 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1cccc(C)c1 96519434 ILCBFONICFAEKP-CMPLNLGQSA-N 242.340 1.852 0 40 BDAB COc1cc(CC(=O)O)cc(C(F)(F)F)n1 95762041 FSVGOPBXVXYPRA-UHFFFAOYSA-N 235.161 1.736 0 40 BDAB CCOCC(=O)Nc1cccc(OCC)n1 96445110 NNEGDXWMQRNFPN-UHFFFAOYSA-N 224.260 1.455 0 40 BDAB CN1C[C@@H](C(=O)N(C)C)[C@H](c2ccc(N)cc2)C1 242548501 LOROOKGTJUHXJH-QWHCGFSZSA-N 247.342 1.002 0 40 BDAB Cn1cc(CNCc2ccc(F)s2)cn1 256052406 NDXFKWUSKZKBAK-UHFFFAOYSA-N 225.292 1.911 0 40 BDAB NC(=O)c1cnc(O[C@@H]2CCOC2)c(Cl)c1 253406779 UXICHPHEEXIXJJ-SSDOTTSWSA-N 242.662 1.002 0 40 BDAB CCN(CC)CCNCc1ccnn1C(F)F 256051654 KAWUBEDEPQOEGY-UHFFFAOYSA-N 246.305 1.710 0 40 BDAB Cc1nc([C@H]2CCCN2C)cc(N(C)C)n1 257328902 XHNQJICVNIGWNX-LLVKDONJSA-N 220.320 1.618 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CCC(=O)O 299803658 LYRVASXGONPOPC-SFYZADRCSA-N 247.291 1.125 0 40 BDAB C[C@@]1(c2nc3cccc(C(=O)O)c3[nH]2)CCCN1 1772715304 SPXSNCGWFXEQFK-ZDUSSCGKSA-N 245.282 1.860 0 40 BDAB CCC/C=C(\C)C1(C)C(=O)NC(=O)NC1=O 1710380 HSRAZMPLBVHJNH-VOTSOKGWSA-N 224.260 1.105 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2C[C@]21CN 259985807 IXLXDWNTNJMBQK-CABZTGNLSA-N 226.320 1.735 0 40 BDAB CN(C)S(=O)(=O)Nc1cccc(Cl)c1 5718134 OVEIFPGUNJQUMG-UHFFFAOYSA-N 234.708 1.558 0 40 BDAB CCn1nnc2c(NCC(C)C)ncnc21 5250455 JESIYIKXVCBUKD-UHFFFAOYSA-N 220.280 1.309 0 40 BDAB CC(=O)Sc1cc(C)nc(S)n1 5926348 FBFMYVYADJTMEE-UHFFFAOYSA-N 200.288 1.712 0 40 BDAB COc1cc(O)c(OC)c2oc(=O)ccc12 14776248 IAPVDHXIJPBSGQ-UHFFFAOYSA-N 222.196 1.516 0 40 BDAB biogenic,in-vitro C[C@](N)(C(=O)O)c1ccc(F)c(F)c1 19506250 GWJPPLBNNLFIBO-SECBINFHSA-N 201.172 1.223 0 40 BDAB CCCc1nc(Cn2ccnn2)cs1 128082396 MIHGYXMOLWGCAM-UHFFFAOYSA-N 208.290 1.735 0 40 BDAB COC(=O)Cc1ccncc1Br 38221656 AMMJWCPUBIBZEG-UHFFFAOYSA-N 230.061 1.560 0 40 BDAB CCOc1ccc(OCC(=O)NC2CC2)cc1 41094619 LHGPZPHYJZMXBY-UHFFFAOYSA-N 235.283 1.743 0 40 BDAB O=C(c1cn[nH]c1)N1CCC(F)(F)CC1 404795833 FVJLPAFGFWAHRD-UHFFFAOYSA-N 215.203 1.281 0 40 BDAB Cc1noc(C)c1CN[C@H]1COC[C@@H]1F 585297501 FQKBYZLCRYINEG-UWVGGRQHSA-N 214.240 1.118 0 40 BDAB NC(=O)CCCNC(=O)OCc1ccccc1 13347133 TZCMRRZQVXPIDW-UHFFFAOYSA-N 236.271 1.178 0 40 BDAB O=C(c1ccccc1)[C@H](F)N1CN(F)C=N1 40442570 IYKYCTRQXRZZPZ-SNVBAGLBSA-N 225.198 1.568 0 40 BDAB CN(C)C(=O)c1cccc(OC[C@H]2CCCO2)c1 40489470 ZUDYCGHWUMRFEK-CYBMUJFWSA-N 249.310 1.946 0 40 BDAB O=C(Cc1cccs1)NCC(F)(F)F 40460036 VXPWXYPVIKBINJ-UHFFFAOYSA-N 223.219 1.969 0 40 BDAB Clc1nc2ccccc2n2nnnc12 215931 KOWYBYDSUFDMGG-UHFFFAOYSA-N 205.608 1.326 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)C2CCNCC2)cc1 154176 PUMOKCFNAGLGPN-UHFFFAOYSA-N 239.340 1.521 0 40 BDAB O=C(O)CCCNC(=O)c1ccccc1Cl 2683967 DIHHUKVWXKEHDJ-UHFFFAOYSA-N 241.674 1.935 0 40 BDAB COc1ccc(NC(=O)c2csnn2)cc1 8673420 DTKMTEOMLSLQCL-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB CC(C)[C@H](N)C(=O)N1CCCc2ccccc21 11958562 GNDXQBHLXRYMBR-ZDUSSCGKSA-N 232.327 1.949 0 40 BDAB O=C(Nc1ncccn1)OCC(F)(F)F 32628752 IIHAHGVRMNSDQM-UHFFFAOYSA-N 221.138 1.587 0 40 BDAB Cc1nc2c(c(SCC(=O)O)n1)CCC2 12016892 VRPHDDADMFVRNZ-UHFFFAOYSA-N 224.285 1.450 0 40 BDAB O=C(NCCNC(=O)C1CCC1)c1ccccc1 32908215 ZUDKGZDROTVJMY-UHFFFAOYSA-N 246.310 1.333 0 40 BDAB N[C@@H](CC(=O)O)c1c(F)cccc1Cl 8022293 QKRVNAILNVDTIJ-ZETCQYMHSA-N 217.627 1.954 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccccc1OC 8699295 MWUXRQCQIMGGAO-WDEREUQCSA-N 235.283 1.171 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)Nc1ccc(C)cc1 9233254 ACJWRZIDTZFPLR-SNVBAGLBSA-N 234.299 1.848 0 40 BDAB O=C(O)CCNc1ccc(Cl)cn1 801650 NRPAHEVMQSRBRL-UHFFFAOYSA-N 200.625 1.622 0 40 BDAB Cc1cc(NC(=O)C(=O)Nc2ccccc2)no1 9909600 LWHOCNBYRJPLKK-UHFFFAOYSA-N 245.238 1.560 0 40 BDAB NC(=O)[C@@H](N)c1ccc2ccccc2c1 37460184 FEMRCMIBYDSIIU-NSHDSACASA-N 200.241 1.325 0 40 BDAB Nc1cccnc1NCC1CCOCC1 42784065 GJVPHNXNTVLBJO-UHFFFAOYSA-N 207.277 1.502 0 40 BDAB C[C@H]1CN(c2cc(Cl)nc(N)n2)C[C@@H](C)O1 24056205 GWQLZVMRZCOFGS-KNVOCYPGSA-N 242.710 1.326 0 40 BDAB O=C(NC1=NCCS1)c1ccccc1 3163987 PCGUVSMZEIQKDI-UHFFFAOYSA-N 206.270 1.519 0 40 BDAB COC[C@H](C)NC(=O)NCc1cccs1 57769778 DIHITWQHLCEMAB-QMMMGPOBSA-N 228.317 1.582 0 40 BDAB CCNC(=O)c1nn(CC)c(=O)c2ccccc12 10030101 HERDSACMLBYJFG-UHFFFAOYSA-N 245.282 1.166 0 40 BDAB O=C(CCc1ccco1)NCC[C@@H]1CCCO1 58667317 SKMYIIKPYKJKHS-LBPRGKRZSA-N 237.299 1.898 0 40 BDAB CCCC(=O)N1CCN(c2nccs2)CC1 48231981 UNXFDMDODRYTGZ-UHFFFAOYSA-N 239.344 1.592 0 40 BDAB C=CC(=O)N1Cc2ccccc2C[C@H]1C(=O)OC 36825342 HWNLSGPOYGTYNK-LBPRGKRZSA-N 245.278 1.299 0 40 BDAB COc1cccc(N2CCC[C@H](CN)C2)n1 82458478 YBXOHTLCPHUJDS-SNVBAGLBSA-N 221.304 1.265 0 40 BDAB COC(=O)c1ccc2ncc(Cl)n2c1 12951152 LKRLZIJHMWDMRI-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB O=C(c1ccc(Cl)cc1F)N1CC(O)C1 62808628 FOWCMHFMNHCZBG-UHFFFAOYSA-N 229.638 1.296 0 40 BDAB Cn1ccnc1[C@H](N)c1ccc(F)cc1 3888550 FBLUMZZMIGPTBP-SNVBAGLBSA-N 205.236 1.607 0 40 BDAB in-vitro CCS(=O)(=O)c1ccc2ocnc2c1 8781886 NBJKSWKTTYHJNQ-UHFFFAOYSA-N 211.242 1.621 0 40 BDAB COc1ccc(-c2cnnc(N)n2)cc1 4298976 KSKVNIXIUYNIBP-UHFFFAOYSA-N 202.217 1.129 0 40 BDAB in-vitro COc1cc(OC)cc([C@@H]2C[C@@]2(CN)CO)c1 62713683 LNGMZQFCUSVSPE-QWHCGFSZSA-N 237.299 1.129 0 40 BDAB Cc1nc2cc(CCC(=O)O)ccc2[nH]1 6300060 CGKMLHSGIAKKQH-UHFFFAOYSA-N 204.229 1.889 0 40 BDAB O=C1Nc2ccccc2/C1=C/c1c[nH]cn1 4693510 VEEGZPWAAPPXRB-YHYXMXQVSA-N 211.224 1.902 0 40 BDAB in-vivo COC(=O)Cc1ccc(O[C@H]2CCNC2)cc1 14632254 ISWDBSTZMCWVHG-LBPRGKRZSA-N 235.283 1.143 0 40 BDAB O=C1NC(=O)[C@H](c2ccc(Cl)cc2Cl)N1 4768963 IIYSBQAYCYDHQX-ZETCQYMHSA-N 245.065 1.874 0 40 BDAB CCOC(=O)CN(C(C)=O)c1nccs1 4988640 XORSIEQYDOPLDT-UHFFFAOYSA-N 228.273 1.059 0 40 BDAB COc1cccc(-c2ccn(CC(=O)O)n2)c1 4997849 CXJNSEPTHUTCMS-UHFFFAOYSA-N 232.239 1.643 0 40 BDAB CCOC(=O)Cc1[nH]ccc1C(=O)OCC 15446245 YVLGULDSGMYQPE-UHFFFAOYSA-N 225.244 1.297 0 40 BDAB O=C(O)[C@H]1C[C@H](O)c2cc(F)ccc2O1 26439067 KXOVSLMYWYSTAR-IONNQARKSA-N 212.176 1.095 0 40 BDAB C[C@H](N)[C@@H]1CN(Cc2ccccc2)CCO1 71372320 LKKXFOJWYTZUTH-AAEUAGOBSA-N 220.316 1.235 0 40 BDAB in-vitro O=C(O)c1csc([C@@H]2CCCNC2)n1 83297574 BFHNVVMKXAABKW-ZCFIWIBFSA-N 212.274 1.308 0 40 BDAB O=c1[nH]cnc2sc3c(c12)CCSC3 7943143 CCBQZJMTFVOATD-UHFFFAOYSA-N 224.310 1.774 0 40 BDAB in-vitro CCN(CC(C)(C)O)C(=O)C[C@H]1C=CCC1 81746040 FJJXSNFVKLCMDR-NSHDSACASA-N 225.332 1.962 0 40 BDAB O=C(NC1CCCCCC1)c1c[nH]nn1 69372955 BBSZBMRVVXVQAF-UHFFFAOYSA-N 208.265 1.257 0 40 BDAB CNC(=O)N(C)CCCNc1ccccc1 69349134 SHQBDYFAYIDHOU-UHFFFAOYSA-N 221.304 1.760 0 40 BDAB Cc1noc([C@H](C)NC(=O)NC2(C)CCC2)n1 96484560 CEHBGIFNTCDVPS-ZETCQYMHSA-N 238.291 1.681 0 40 BDAB CS(=O)(=O)N[C@H](Cc1ccccc1)C1CC1 71914952 AUVYEJBIFREIMH-GFCCVEGCSA-N 239.340 1.557 0 40 BDAB CC(C)[C@@](C)(NC(=O)c1ccsc1)C(=O)O 97036334 GEVGJMPZTFMEHC-LLVKDONJSA-N 241.312 1.977 0 40 BDAB C[C@](O)(CSc1cccc(F)c1)C(=O)O 87111818 FXKDJQPJFWKUJT-JTQLQIEISA-N 230.260 1.753 0 40 BDAB in-vitro O=C(O)c1nn(CCF)cc1Br 95098590 AUISQCCJZMYNLN-UHFFFAOYSA-N 237.028 1.313 0 40 BDAB CC(=O)c1ccc(C(=O)NC[C@H](C)CO)cc1 95418228 HEWMLMPMAGAGTA-VIFPVBQESA-N 235.283 1.247 0 40 BDAB CC(C)c1nc(Cl)nn1-c1ncccn1 22125959 VCARIPOXVCDELI-UHFFFAOYSA-N 223.667 1.834 0 40 BDAB NCC(=O)NCc1ccc(Br)cc1 42238452 AVLAOJKDINCIHT-UHFFFAOYSA-N 243.104 1.024 0 40 BDAB in-vitro O=C(O)c1cn2cc(Br)cnc2n1 38529160 ANWPVVPBURUUHH-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB CONC(=O)N[C@H](C)Cc1cccc(OC)c1 79036066 BEMSBFGZUAAOAU-SECBINFHSA-N 238.287 1.487 0 40 BDAB Cc1noc(C)c1/C=C/c1cc(C(=O)O)ncn1 532803287 QJAKOKGLDRIVBI-ONEGZZNKSA-N 245.238 1.950 0 40 BDAB OC[C@@H]1C[C@]12CCOc1ccc(F)cc12 218682982 RJIJQAGYWMKAEA-QPUJVOFHSA-N 208.232 1.858 0 40 BDAB CCSc1nc2ccc(C)cc2c(=O)n1N 71768859 AAMKOAOVNQNVIK-UHFFFAOYSA-N 235.312 1.531 0 40 BDAB CCOc1cc(N2CCC(NC)CC2)ncn1 79438796 KNDZONHBPYNNHJ-UHFFFAOYSA-N 236.319 1.064 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1C[C@@H]1CO 218003394 SNHYVWOTMRVIBW-GMSGAONNSA-N 246.715 1.495 0 40 BDAB Cc1cn(C)nc1C(=O)Nc1nccs1 36701852 MFLJHJLOZTWIII-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB O=C(O[C@@H]1CCOC1)c1ccc2c(c1)OCO2 78612251 PECOAEQMTOUIGJ-SECBINFHSA-N 236.223 1.361 0 40 BDAB Cc1c(F)cccc1-n1nnc(C(=O)O)c1C 43321404 SQFKIWBABMNOLT-UHFFFAOYSA-N 235.218 1.721 0 40 BDAB CCCCS(=O)(=O)N[C@H](C)Cc1ccco1 44443992 HQIYXAQYMALEBK-SNVBAGLBSA-N 245.344 1.930 0 40 BDAB COC(=O)[C@@H](N)c1ccc(OC)c(F)c1 83445896 NAUNFLKLQIEQKR-VIFPVBQESA-N 213.208 1.007 0 40 BDAB Cc1cc([C@@H]2CCNC(=O)C2)nc(C)c1N 199780666 XBOLSUSKAKRKIQ-SECBINFHSA-N 219.288 1.274 0 40 BDAB COC(=O)[C@H]1CCCN1c1cccc(C(=O)O)c1 82714186 UVYGYTWVMVHXSE-LLVKDONJSA-N 249.266 1.527 0 40 BDAB Nc1ccc(OCC(=O)O)c2ncccc12 40907168 JSLXBQIYJQNEAY-UHFFFAOYSA-N 218.212 1.280 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1C1CCCCC1 229205873 OTUWIMKVPNIHSG-MNOVXSKESA-N 211.305 1.575 0 40 BDAB CCNC[C@@H](O)c1ccc(Br)cn1 130119936 IRAQEZLBWAGRMY-SECBINFHSA-N 245.120 1.487 0 40 BDAB O=C(NCC1(CO)CC1)Nc1cccs1 49462613 LUCNFYYOYFEODU-UHFFFAOYSA-N 226.301 1.642 0 40 BDAB NCc1csc(-c2cccc(N)c2)n1 83344427 QUXOFRGYFWHYLG-UHFFFAOYSA-N 205.286 1.851 0 40 BDAB CCc1cc(C=O)c2cnn(CC)c2n1 225813844 SJZZCZDNIPNTGI-UHFFFAOYSA-N 203.245 1.826 0 40 BDAB CCNC(=O)Nc1cc(C(=O)OC)ccc1C 43465605 QZISGRHBBBSPLB-UHFFFAOYSA-N 236.271 1.923 0 40 BDAB CC(C)(C)OC(=O)CCc1cccc(N)n1 228937578 CJBAYXQLXJLIBW-UHFFFAOYSA-N 222.288 1.938 0 40 BDAB FC(F)(F)CN1CCN[C@H]2CCC[C@@H]21 225717276 UMQQIUAWJQDGNR-YUMQZZPRSA-N 208.227 1.375 0 40 BDAB COc1ccc2c(c1OC)CCO[C@H]2CN 82291136 MLQMEPWUOQUKCM-NSHDSACASA-N 223.272 1.276 0 40 BDAB Cc1ccccc1Cc1cn(C)c(N)n1 199550772 STEVOXTVMZTLOJ-UHFFFAOYSA-N 201.273 1.902 0 40 BDAB CNC(=O)Cc1noc(-c2cc(C)oc2C)n1 96469629 SDQRHWAYADEDBM-UHFFFAOYSA-N 235.243 1.235 0 40 BDAB Cn1c(N2CCOCC2)nc2ccccc21 178798349 LYGVDHJNGWCYJA-UHFFFAOYSA-N 217.272 1.410 0 40 BDAB COCc1ccc(N2CC[C@@H](O)C2)cc1 96528293 VRPWBQDFNJLMGN-GFCCVEGCSA-N 207.273 1.404 0 40 BDAB CSCCOC(=O)c1n[nH]c2c1CCCC2 96443027 UOOAILYNOCHRMU-UHFFFAOYSA-N 240.328 1.808 0 40 BDAB CC[C@H]1CCC[C@@H](NS(=O)(=O)CCOC)C1 96419799 WMJJDMNQKHOJLK-WDEREUQCSA-N 249.376 1.521 0 40 BDAB C[C@@H]1CN(c2ncc(Cl)cn2)C[C@@H](C)O1 245180716 ZHOKATLRXNWADK-HTQZYQBOSA-N 227.695 1.744 0 40 BDAB Cc1nnc(COc2ccc(C=O)cc2)o1 15418566 VCWQRQKRHCYFCM-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB C[C@@H]1COCCN1C(=O)c1ccccc1 40633991 AAIKZEFLKDTNOX-SNVBAGLBSA-N 205.257 1.548 0 40 BDAB CCCCNC(=O)COc1ccc(OC)cc1 14795894 MPUBSNNYSWHJPQ-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB O=C(Nc1ccccn1)c1ncccn1 49026991 OKPBBFRPRZJNNT-UHFFFAOYSA-N 200.201 1.124 0 40 BDAB Cc1nccc(NC[C@H]2CCCOC2)n1 54936014 AZIXZVLRYZPCSP-SNVBAGLBSA-N 207.277 1.624 0 40 BDAB C[C@@H]1Cc2ccccc2[C@H]1NS(C)(=O)=O 69703474 CMRRLEGAQXUGMF-KCJUWKMLSA-N 225.313 1.469 0 40 BDAB COCCCN1CCOC[C@@H]1CC(C)C 72978677 JXWWYOINWKVEMV-LBPRGKRZSA-N 215.337 1.770 0 40 BDAB COC(=O)CCCSc1ncc[nH]1 79004750 GRRJCRFTTRRDRL-UHFFFAOYSA-N 200.263 1.455 0 40 BDAB COc1cc(=O)oc2cc(OC(C)=O)ccc12 169797440 CSBXQGZRCVTUGN-UHFFFAOYSA-N 234.207 1.727 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)Oc2ccccc2)C1 19815938 BXLYSJVRVXBKSS-SNVBAGLBSA-N 249.266 1.982 0 40 BDAB Cc1cnn(-c2cc(NCC3CC3)ncn2)c1 1888857095 LKWFATMXRXHSBQ-UHFFFAOYSA-N 229.287 1.793 0 40 BDAB COc1ccc(Cl)cc1C[C@@H](N)C(=O)O 3679867 GYEARKBBUBYION-MRVPVSSYSA-N 229.663 1.303 0 40 BDAB CCOc1ccc(C(=O)C[C@@H](N)C(=O)O)cc1 5196919 QBBNWCTXXOGLFR-SNVBAGLBSA-N 237.255 1.070 0 40 BDAB CCOC(=O)C[C@](O)(COC)c1ccccc1 5574988 GFDGYUAQRFHOSM-ZDUSSCGKSA-N 238.283 1.474 0 40 BDAB CN(Cc1c(O)nc[nH]c1=O)c1ccccc1 16188566 XSCFBQBVDGYCGP-UHFFFAOYSA-N 231.255 1.112 0 40 BDAB Nc1nc(O)nnc1Sc1ccccc1 16951491 GHFLHLAZJLTBKA-UHFFFAOYSA-N 220.257 1.311 0 40 BDAB O=C1N[C@H](Cn2ccnc2)COc2ccccc21 19374615 CVZCLORFGJGOQQ-SNVBAGLBSA-N 243.266 1.074 0 40 BDAB COc1c(C)cnc(CN2CCC(N)CC2)c1C 19844381 NZGDYSUBBFFPPB-UHFFFAOYSA-N 249.358 1.630 0 40 BDAB Cc1nc(N)nc(Nc2ccccc2)n1 1611998 AMHZCJNIRZHOAJ-UHFFFAOYSA-N 201.233 1.506 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC(OC2CC2)C1 1205463610 PABWXEXLCRYMJA-UHFFFAOYSA-N 213.277 1.785 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)c(F)c1F 20030087 XXKHIIDUKOSJAG-UHFFFAOYSA-N 239.218 1.866 0 40 BDAB O=C(CCc1nc2ccccc2[nH]1)N1CCC1 32247609 ICGBKEGTNVTHBI-UHFFFAOYSA-N 229.283 1.728 0 40 BDAB Cc1n[nH]c(C)c1CN1CCC2(CCNCC2)C1 67819943 XBBUFGPTEWYXIT-UHFFFAOYSA-N 248.374 1.602 0 40 BDAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4cncn4)(C3)C1)C2 100537531 NTUMBFHGMUZUBG-QZHINBJYSA-N 247.298 1.658 0 40 BDAB CNC(=O)c1ccc(/C=C/C(=O)O)cc1 20271498 DPBKEHKMLPTJFE-QPJJXVBHSA-N 205.213 1.144 0 40 BDAB in-vitro O=C(NCC1CC1)c1cc(-c2ccco2)[nH]n1 30607287 VKUIBQUFKLOHAC-UHFFFAOYSA-N 231.255 1.810 0 40 BDAB OC[C@@H]1CCCN(c2cncc(Cl)n2)C1 40481375 OZUCVUBPSYYWCX-MRVPVSSYSA-N 227.695 1.339 0 40 BDAB C[C@H](C(=O)NCCc1ccsc1)n1cccn1 46242555 CSLKTUACQOJPLF-SNVBAGLBSA-N 249.339 1.865 0 40 BDAB CC(C)n1c(C2CCNCC2)n[nH]c1=S 60276634 FSTLSCPXJKWWNU-UHFFFAOYSA-N 226.349 1.989 0 40 BDAB in-vitro Cc1cccc(C(=O)N2CCC[C@H](N)C2)c1C 41028133 WHCYOBMPMHFAFD-LBPRGKRZSA-N 232.327 1.867 0 40 BDAB COc1cc(C2OCCO2)cc(OC)c1O 1574019 DXAXQZBVFPUNJF-UHFFFAOYSA-N 226.228 1.455 0 40 BDAB CN(C)c1nc(N)c2ccc(Cl)cc2n1 1595629 SBAUIQSWDQLWBO-UHFFFAOYSA-N 222.679 1.931 0 40 BDAB CCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O 2556622 GFBBHTOOGVKMFX-UWVGGRQHSA-N 244.335 1.119 0 40 BDAB O=C(CNC[C@H]1CCCO1)NC1CCCCC1 4969092 UBSNLLPRSGPHQP-GFCCVEGCSA-N 240.347 1.204 0 40 BDAB COc1ccc2[nH]c(C(N)=O)cc2c1OC 8494164 UCSHBXJJESOFLQ-UHFFFAOYSA-N 220.228 1.284 0 40 BDAB COc1ccc(OCc2nnc(S)[nH]2)cc1 8732765 PTIKUFAJLOSNTC-UHFFFAOYSA-N 237.284 1.681 0 40 BDAB CC[C@@H](N)[C@H]1CN(Cc2ccccc2)CCO1 75772308 GRAAOXUBCOHRGS-ZIAGYGMSSA-N 234.343 1.625 0 40 BDAB in-vitro Cc1occc1C(=O)N1CCCC[C@H]1C(=O)O 22143636 BEGSDUDKWCWBQG-JTQLQIEISA-N 237.255 1.667 0 40 BDAB O=C(NCc1ccoc1)Nc1cn[nH]c1 47088365 NIRQDSVZYBVLRA-UHFFFAOYSA-N 206.205 1.324 0 40 BDAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccncc1 103938330 YJRRAUYBGKRWRK-GAIPPQHRSA-N 240.262 1.393 0 40 BDAB O=C(c1ccc(=O)[nH]n1)N1CCCCCCC1 42139901 NFJDNJOEEROCBI-UHFFFAOYSA-N 235.287 1.176 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2[C@@H]3C[C@H](C[C@H]3C(=O)O)[C@H]2C1 100503671 RKLMSTQEVORNHJ-VJILJNLWSA-N 224.256 1.454 0 40 BDAB C[C@@H](Oc1ccc(F)c(F)c1)C(=O)N(C)C 61356817 XVWBVQKCPDZHGG-SSDOTTSWSA-N 229.226 1.820 0 40 BDAB Cc1c(Cl)cccc1-n1cc(CN)nn1 50224115 ONQFAQANXAPOHD-UHFFFAOYSA-N 222.679 1.688 0 40 BDAB CSC[C@@H](CCO)Nc1cccc(F)n1 76019738 BGWXHRXFJXEEGP-MRVPVSSYSA-N 230.308 1.747 0 40 BDAB COC[C@H](C)NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 105641074 QACOMNFCOODBQH-FIQHERPVSA-N 225.332 1.964 0 40 BDAB COc1cc(CNC(=O)c2ccoc2C)ccn1 12537314 CVIPCMIWDSKSOO-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB NCCc1cc(-c2ccc(F)cc2)on1 20270380 MWIVOGIWOJFUSR-UHFFFAOYSA-N 206.220 1.982 0 40 BDAB COC(=O)c1cnn2cccc(Cl)c12 44185263 JZSLHWOPNFSRLT-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB C[C@H](N)[C@@H]1CCCCN1C(=O)c1ccccn1 63193424 RRRIJBSZRZINDK-JQWIXIFHSA-N 233.315 1.424 0 40 BDAB CCN1CCC(NCc2c(C)n[nH]c2C)CC1 38098099 ZWNWGSCKPICMDU-UHFFFAOYSA-N 236.363 1.600 0 40 BDAB NCCCNC(=O)c1ccc2ccccc2c1O 3668077 GRXONAANRSVZOJ-UHFFFAOYSA-N 244.294 1.624 0 40 BDAB CC(C)NCc1cccc(OCC(=O)O)c1 62717080 JITNZJRLVDRLLM-UHFFFAOYSA-N 223.272 1.648 0 40 BDAB Cc1ccc(CNC(=O)CC[C@@H]2CCCO2)cn1 49200717 UAKCQISZERDJAP-ZDUSSCGKSA-N 248.326 1.965 0 40 BDAB COc1nc(C(=O)N(C)C)cc2ccccc12 49376469 XLOIXVDSQAUFCU-UHFFFAOYSA-N 230.267 1.945 0 40 BDAB O=C(O)CCC(=O)NCc1ccc(F)c(F)c1 49577599 GCFIPMOEOMWKGF-UHFFFAOYSA-N 243.209 1.446 0 40 BDAB CC[C@H](C)C(=O)OC[C@H]1CCCN1C(N)=O 78803596 CKFUTLLWUXKGOW-DTWKUNHWSA-N 228.292 1.119 0 40 BDAB COCCN1c2ccccc2[C@@H](C(N)=O)C[C@H]1C 65466473 JGCSSTRDOBHQAD-PWSUYJOCSA-N 248.326 1.501 0 40 BDAB COc1ccc([C@H](N)CCC(=O)O)cc1 6411349 GDFVQXXCEWPSEI-SNVBAGLBSA-N 209.245 1.560 0 40 BDAB in-vitro COC(=O)Cc1ccc(O[C@@H]2CCNC2)cc1 14632253 ISWDBSTZMCWVHG-GFCCVEGCSA-N 235.283 1.143 0 40 BDAB C[C@H](NC(=O)c1cc2c(s1)CCC2)C(=O)O 19274765 IWFWFSBAPJZTLS-LURJTMIESA-N 239.296 1.440 0 40 BDAB Cc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1 8924270 IZJFEOFCZKUPSM-SNVBAGLBSA-N 220.224 1.467 0 40 BDAB COCC(=O)N(C)[C@@H](C)c1cccnc1 68173728 WXBGQWAZLHDTKO-VIFPVBQESA-N 208.261 1.247 0 40 BDAB C/C=C/COC(=O)c1cccc(C(=O)NC)c1 78948106 SOFFGWXFYVJDRL-ONEGZZNKSA-N 233.267 1.779 0 40 BDAB Cc1ccc([C@H](CC(=O)O)NC(N)=O)cc1 9458223 VFFVTGQZUDNHNS-VIFPVBQESA-N 222.244 1.179 0 40 BDAB C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O 9420925 GLMNAEZCOPCAGN-ZETCQYMHSA-N 232.239 1.371 0 40 BDAB CCNC(=O)c1cc(C)c2nc(N)sc2c1 20154867 FWGNBWDQKXSXBU-UHFFFAOYSA-N 235.312 1.937 0 40 BDAB CCCc1nccn1CN1CCCCC1=O 97080626 WAQLLVKWWHEXIO-UHFFFAOYSA-N 221.304 1.806 0 40 BDAB CCc1cc2c(N3CCNCC3)ncnc2s1 19951847 AECCBYQXQCLDTD-UHFFFAOYSA-N 248.355 1.663 0 40 BDAB O=C([C@@H]1CCOC1)N1CCC[C@H](c2ccn[nH]2)C1 72282865 SYGMQUGPQXFRCK-WDEREUQCSA-N 249.314 1.152 0 40 BDAB C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N 84237571 OWWPBKGSGNQMPL-IUCAKERBSA-N 214.309 1.591 0 40 BDAB in-vitro CCS(=O)(=O)CCN1CC(C)(C)C1(C)C 79475530 KOHCMOTXWGOXMQ-UHFFFAOYSA-N 233.377 1.542 0 40 BDAB CSC[C@H](C)NC(=O)N[C@H](CO)CC(C)C 95424734 CFVGJXPGQQZZOW-UWVGGRQHSA-N 248.392 1.444 0 40 BDAB NC(=O)c1cn(CC2CC2)c(C2CC2)n1 95419281 XZMYAFRSEAIVBS-UHFFFAOYSA-N 205.261 1.269 0 40 BDAB C/C(=C\C(=O)NC[C@@H](O)C1CC1)c1ccccc1 98056598 PJILLWQJWSHXCT-CFRMROPGSA-N 245.322 1.977 0 40 BDAB CCCn1cc(N[C@@H](C)Cn2cccn2)cn1 95945482 UNUFWBZUZCUNNR-NSHDSACASA-N 233.319 1.990 0 40 BDAB CCN1C(=O)N/C(=C/C=C/c2ccco2)C1=O 409220900 HMSVYBGKVCCHNI-RVAGFXNCSA-N 232.239 1.748 0 40 BDAB OC[C@@H](Cc1ccccc1)NCc1csnn1 63218644 PAIFNTQAWZCMRC-LLVKDONJSA-N 249.339 1.231 0 40 BDAB COCC(=O)c1ccc(C(=O)OC)cc1C 309190552 NISIPPHWOLAIHV-UHFFFAOYSA-N 222.240 1.611 0 40 BDAB C[C@H]1CCCCN1C(=O)CCc1cnn(C)c1 35670748 ZRGQWPYJVXMGFT-NSHDSACASA-N 235.331 1.754 0 40 BDAB C[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 32865115 GHLIULLXDFENOZ-SNVBAGLBSA-N 237.274 1.616 0 40 BDAB O=c1[nH]c(=O)c2cc(Br)ccc2o1 39374652 QFUCRLHRLJFXBG-UHFFFAOYSA-N 242.028 1.244 0 40 BDAB CC(=O)N1CCc2cc3c(cc2C1)OCO3 3847415 PVKXGJQEIZWVMG-UHFFFAOYSA-N 219.240 1.320 0 40 BDAB biogenic O=C(NCC1CC1)[C@@H]1Cc2ccccc2O1 32909817 YJBBUKOCROVYHS-LBPRGKRZSA-N 217.268 1.516 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC[C@H](CO)C1 36040103 BMFHMVWELDPGBX-VHSXEESVSA-N 227.304 1.838 0 40 BDAB CC[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C 72208901 NPVSZBWGMJMOCS-HTQZYQBOSA-N 203.282 1.671 0 40 BDAB CCCCOc1ccc(C)cc1S(N)(=O)=O 34977968 IBGHGOHUSISQGK-UHFFFAOYSA-N 243.328 1.821 0 40 BDAB C/C=C/C=C/C(=O)Nc1ccc(F)c(C(N)=O)c1 33062693 AGQLQVPXVVAGTE-MQQKCMAXSA-N 248.257 1.995 0 40 BDAB CCCn1cc(C(=O)[C@@H]2C[C@@H]2C(=O)O)cn1 217828056 SIFMDURJKAFTLE-BDAKNGLRSA-N 222.244 1.197 0 40 BDAB Cn1cccc1C(=O)NCc1ccccn1 32998058 VPWQMGOZUBVAAZ-UHFFFAOYSA-N 215.256 1.350 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@]2(C[C@H]2N)C1 76675072 UBFVBBDUCZLJAJ-SKDRFNHKSA-N 226.320 1.735 0 40 BDAB COc1ccccc1C(=O)CC1OCCO1 85652176 DIYGAFUKROIDTE-UHFFFAOYSA-N 222.240 1.641 0 40 BDAB CN(CC1CCOCC1)c1ncccc1N 42783581 YKFGPCGVUIUMHZ-UHFFFAOYSA-N 221.304 1.527 0 40 BDAB Cc1ccc(CNC[C@@H]2CCCN2)cc1 41213130 SXANIIIGZZUZJR-ZDUSSCGKSA-N 204.317 1.837 0 40 BDAB CC(C)N1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccn1 40162957 YKPGTPDRMJJFDN-SKDRFNHKSA-N 248.282 1.464 0 40 BDAB biogenic O=C1c2cc(Cl)ccc2O[C@@]2(C(=O)O)C[C@@H]12 85392653 LHXHNRKGTMLANW-CPCISQLKSA-N 238.626 1.758 0 40 BDAB O=C(O)c1cnc(O[C@H]2CCOC2)c(Cl)c1 82453237 GCAKKYPDSDVHKB-ZETCQYMHSA-N 243.646 1.601 0 40 BDAB OC1CCN(C[C@@H]2COc3ccccc3O2)CC1 47874162 MKCGRRDPNMPJCL-GFCCVEGCSA-N 249.310 1.283 0 40 BDAB NC(=O)c1cc2nccnc2cc1Cl 225732357 FZDQUSXVFBNTNH-UHFFFAOYSA-N 207.620 1.382 0 40 BDAB O=C(OC[C@H]1CCCNC1)c1cccnc1 42769482 YDNBRKOJHSABET-JTQLQIEISA-N 220.272 1.238 0 40 BDAB NC[C@H]1CCCN(c2cnnc(O)c2Cl)C1 87798448 LBFLLMHRAQRWRD-SSDOTTSWSA-N 242.710 1.011 0 40 BDAB C[C@H](CNC[C@H]1CCCO1)C(=O)OC(C)(C)C 47219089 MDPGJIQDPHAHST-GHMZBOCLSA-N 243.347 1.733 0 40 BDAB COC(=O)[C@@H]1C[C@H]1C(=O)c1ccccc1 140254682 YMOOOSOZVWJGNV-NXEZZACHSA-N 204.225 1.678 0 40 BDAB OCc1nnc(S)n1-c1cccc(F)c1 96530438 BVBPOJCRBZVGDK-UHFFFAOYSA-N 225.248 1.187 0 40 BDAB CCOC(=O)CC[C@H](N)c1cccnc1 231560171 CUUPNRJONSSVMP-JTQLQIEISA-N 208.261 1.425 0 40 BDAB Cc1c(Br)cc(C(=O)O)c(=O)n1C 98095655 IFPREJFNUSQNLP-UHFFFAOYSA-N 246.060 1.154 0 40 BDAB OCC[C@H]1CNCc2cccc(Cl)c21 95884232 WCMPXYYISLKSAY-VIFPVBQESA-N 211.692 1.909 0 40 BDAB CCn1cnc2c(NC3CC3)ncnc21 299640788 SMHPBKDNIRXFGI-UHFFFAOYSA-N 203.249 1.421 0 40 BDAB Cn1cc(-c2cnc(C[C@@H]3CCNC3)cn2)cn1 257238110 HJQBGPFFQDSKOF-JTQLQIEISA-N 243.314 1.029 0 40 BDAB Cc1cc(NCc2ccnn2C(F)F)nn1C 256050792 GNVSMLLHYWWLTA-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB O=C(CCl)Nc1n[nH]c2cccc(F)c12 82276936 XJOADDPATQNCPH-UHFFFAOYSA-N 227.626 1.879 0 40 BDAB Cc1cc(O)c(C(C)C)cc1-n1cnnn1 85392055 SEYJZWFIGZOERI-UHFFFAOYSA-N 218.260 1.800 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@@H](F)CN2)C1 953062893 IYRVVPQYFUNAIH-MRVPVSSYSA-N 230.283 1.307 0 40 BDAB CCCCNC(=O)c1cc(N)nn1C(C)C 685936581 IDTGCQMKHZIGNR-UHFFFAOYSA-N 224.308 1.576 0 40 BDAB Cc1cccnc1OC[C@H]1CCCNC1 51883200 XMBMQYFOKWLJJK-NSHDSACASA-N 206.289 1.768 0 40 BDAB c1cc2[nH]ncc2cc1O[C@H]1CCCNC1 80442792 BQSDKFJPDIYXMH-NSHDSACASA-N 217.272 1.694 0 40 BDAB in-vitro CC1=CCC[C@@H](C)[C@@H]1CNCc1nncn1C 133986869 RNVYGBHACZKEJR-VXGBXAGGSA-N 234.347 1.897 0 40 BDAB OC1(CN2C[C@H]3CC[C@H]2C3)CCOCC1 1776008077 XEUNWORUCNMERV-QWRGUYRKSA-N 211.305 1.012 0 40 BDAB CNC(=O)NCCN(C)c1ccccc1 1738911 UWCACTVKINSJMQ-UHFFFAOYSA-N 207.277 1.052 0 40 BDAB CC(C)C(NC(=O)c1cc(N)[nH]n1)C(C)C 225972270 GCKYTXNSRZDXBY-UHFFFAOYSA-N 224.308 1.402 0 40 BDAB CC(C)N1C[C@@H](C)[C@@H](O)N1C(=O)c1ccccc1 5355530 OGSGKORNGKZTRE-DGCLKSJQSA-N 248.326 1.722 0 40 BDAB O=C(C1CC1)N1C=CC(C(F)(F)F)=NCC1 5638833 UVUUAOJVMHCLQS-UHFFFAOYSA-N 232.205 1.756 0 40 BDAB O=C(O)[C@H]1CCC(=O)N1Cc1ccccc1F 11727217 YEYWMGLAFZZFLF-SNVBAGLBSA-N 237.230 1.401 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1c1cccs1 15836239 XHUOGZIQSSYNRS-QMMMGPOBSA-N 231.342 1.845 0 40 BDAB CCCCN1C(=O)c2cc(=O)[nH]c(O)c2[C@@H]1C 16958192 GZCJUOAEGPJFJZ-ZETCQYMHSA-N 236.271 1.397 0 40 BDAB CCCCSc1nnc(O)nc1N 17431038 OFHDVALUROVJKE-UHFFFAOYSA-N 200.267 1.052 0 40 BDAB NC[C@H](c1ccccn1)N1CCCCC1 19399286 QIRZLLAMECDOKM-GFCCVEGCSA-N 205.305 1.567 0 40 BDAB Cn1nccc1-c1cnc(C[C@@H]2CCNC2)cn1 205683407 VHKQBJGXAWSZNX-JTQLQIEISA-N 243.314 1.029 0 40 BDAB COc1cc(F)c2c(C(=O)O)[nH]nc2c1 14984146 HCHHMPZZCHIYHS-UHFFFAOYSA-N 210.164 1.409 0 40 BDAB CC(C)C[C@@H](CO)NC1CCN(C)CC1 40773251 UJSBAWCBQHPUEI-LBPRGKRZSA-N 214.353 1.077 0 40 BDAB CC(=O)N[C@@H](C)C(=O)NCCCc1ccccc1 26720592 CWGGZDWSRVOEOJ-NSHDSACASA-N 248.326 1.260 0 40 BDAB CCOC(=O)NC[C@@H](OC)c1ccco1 206856416 ROIMCKGATADPOA-SECBINFHSA-N 213.233 1.713 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1F)c1ccncn1 585297560 GPZHWTSPYRUGJX-YUMQZZPRSA-N 209.224 1.097 0 40 BDAB C[C@H](NC(=O)NC1CCCC1)[C@@H]1CCCO1 31042553 YXGCGUHJFAOOOS-ONGXEEELSA-N 226.320 1.796 0 40 BDAB C=CC(=O)N[C@H]1CCc2ccccc2C1 51631467 HTAWFNVXJLMZKA-LBPRGKRZSA-N 201.269 1.846 0 40 BDAB COC(=O)[C@@H](NC(=O)C1CCC1)C(C)C 32219119 DUGWLCCFLOVJPV-VIFPVBQESA-N 213.277 1.100 0 40 BDAB Cc1ccccc1CCC(=O)N1CC[C@H](CN)C1 51986177 SQZIRGAZNJARNY-CYBMUJFWSA-N 246.354 1.735 0 40 BDAB NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 11920022 CCSZZNDKFJGOFY-QMMMGPOBSA-N 208.236 1.137 0 40 BDAB C[C@H]1CC(CC(=O)O)(C(=O)O)C[C@@H](C)O1 1669302 NRMOEYZJVUBLMB-UZRSXYIYSA-N 216.233 1.120 0 40 BDAB COc1ccc([C@@H](N)C(=O)O)c(OC)c1C 3676902 FDURFYIHEXINLF-SECBINFHSA-N 225.244 1.097 0 40 BDAB C[C@@H](C(=O)O)/C(=C\c1ccccc1)C(=O)O 8580723 JWJQNWSYPNFNCX-RYGSOJJJSA-N 220.224 1.875 0 40 BDAB Cc1cc(NN)nc(-c2ccccc2)n1 8731080 OHGUDCJFELKUIV-UHFFFAOYSA-N 200.245 1.738 0 40 BDAB CCN(CC)C(=O)COc1cccc(N)c1 22144319 VXFQVHSRMJKAFB-UHFFFAOYSA-N 222.288 1.516 0 40 BDAB in-vitro Cc1ccc(C)c(Cn2cc(CO)nn2)c1 52221579 MJJNQUPGFHXNMK-UHFFFAOYSA-N 217.272 1.436 0 40 BDAB CCCCS(=O)(=O)c1snnc1C 3125372 DWLWNUMHSFSBFQ-UHFFFAOYSA-N 220.319 1.420 0 40 BDAB O=C(c1cccc[n+]1[O-])[C@H]1O[C@H]1c1ccccc1 1383721 JQEFEICOLAZDRJ-UONOGXRCSA-N 241.246 1.643 0 40 BDAB O=C(O)[C@@H]1C[C@H]2CC[C@H]([C@H]1C(=O)O)C21CC1 100350171 PKIYTJNFACUKEC-BGZDPUMWSA-N 224.256 1.598 0 40 BDAB Cc1ccc(C(=O)NC[C@@H]2CCOC2)c(C)n1 34894187 VTUOOQVVXAGJBR-NSHDSACASA-N 234.299 1.465 0 40 BDAB CCOc1ccccc1CSCC(N)=O 12593725 YOLMNTKKGPSRGC-UHFFFAOYSA-N 225.313 1.804 0 40 BDAB Nc1ccc(C(=O)N2CCCC2)cc1N 58267331 JONIYEZFNRLYCO-UHFFFAOYSA-N 205.261 1.087 0 40 BDAB CCCc1noc([C@@H](C)N2CCC[C@H](O)C2)n1 44583954 HWGVIKQSJNTHQJ-ZJUUUORDSA-N 239.319 1.540 0 40 BDAB COc1cc(N)ccc1N1CCCC1=O 10037790 UYVSSZOWTACRLF-UHFFFAOYSA-N 206.245 1.404 0 40 BDAB in-vitro Cc1nnc(CN2C[C@@H](C)C[C@@H](C)C2)o1 48343661 CXMDNISBVQOHSM-DTORHVGOSA-N 209.293 1.856 0 40 BDAB N[C@@H](CC(=O)O)c1c(F)cccc1F 2511677 AGYPPOKFXIOJTJ-ZETCQYMHSA-N 201.172 1.439 0 40 BDAB C[C@@H](NC(=O)C1CCC1)c1cnn(C)c1 27919551 BHQHZDUVNUCVKR-MRVPVSSYSA-N 207.277 1.397 0 40 BDAB COc1ccc(CCNC(=O)[C@@H]2CCCO2)cc1 6128193 LEEFBNCBHUBJEU-ZDUSSCGKSA-N 249.310 1.533 0 40 BDAB O=C(NC1C[C@@H]2CC[C@H](C1)N2)C1CC=CC1 82866158 PLCMBJLFWOTJRB-FOSCPWQOSA-N 220.316 1.352 0 40 BDAB Cc1ccc(S(=O)(=O)NC(C)C)cc1C 7305927 ROTAERNFXRHOEW-UHFFFAOYSA-N 227.329 1.990 0 40 BDAB Clc1cccnc1CN1CCNCC1 83297271 OLABMXGKXHRXCB-UHFFFAOYSA-N 211.696 1.140 0 40 BDAB COc1ccc(C(=O)N2CCC23CCC3)nn1 81416931 WSLSXUOYOJNSJF-UHFFFAOYSA-N 233.271 1.254 0 40 BDAB O=C(NCCCCO)c1ccc(Cl)cc1 19782835 CGAGUIZQFPZCBB-UHFFFAOYSA-N 227.691 1.842 0 40 BDAB CCn1ncc2c1NCNc1c(cnn1CC)C2 8484897 VHBOPURASRCXEY-UHFFFAOYSA-N 246.318 1.505 0 40 BDAB CC/C=C(\C)C(=O)NCc1nncn1CC 96307049 UTCGLKCSDQKQCQ-RMKNXTFCSA-N 222.292 1.271 0 40 BDAB CC(C)CCC(=O)N1CCCC[C@H]1CC(N)=O 69530485 OINZRNJFWWHRFC-NSHDSACASA-N 240.347 1.679 0 40 BDAB CC(C)[C@@H](CCO)Nc1ccnc(N(C)C)n1 78447276 HXCVTNPYYIMPLZ-SNVBAGLBSA-N 238.335 1.362 0 40 BDAB CC(C)N(C[C@H](C)O)C(=O)Nc1nccs1 78644467 ZUGKOPUBEULVOV-QMMMGPOBSA-N 243.332 1.766 0 40 BDAB CONC(=O)N[C@H](C)Cc1ccc(C)s1 71915879 OTMJSPKXZUICPX-SSDOTTSWSA-N 228.317 1.848 0 40 BDAB CC[C@H](N)C(=O)Nc1cc(C)ccc1O 87049770 SPQFRWGSHAZOIH-QMMMGPOBSA-N 208.261 1.376 0 40 BDAB Cc1ccc(O)c(NC(=O)[C@@H]2COCCO2)c1 72015720 RXNLGWVOIHLZKM-NSHDSACASA-N 237.255 1.055 0 40 BDAB COC(=O)c1ccc(NC2CC=CC2)nn1 95413917 SEKZKOUEVVMJMT-UHFFFAOYSA-N 219.244 1.394 0 40 BDAB C[C@@]1(c2cc(F)cc(F)c2)NC(=O)NC1=O 79071509 YXEHPRKMPWNDLH-JTQLQIEISA-N 226.182 1.019 0 40 BDAB in-vitro O=C(O)c1cc(Br)cc2n[nH]nc12 73633825 SRLIKUKKKGJCOR-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB in-vitro Cc1nc(CNCc2cnc3ccccn23)no1 75093206 IYTFVJRCQPORHV-UHFFFAOYSA-N 243.270 1.316 0 40 BDAB CCN1CCC[C@@H]1CNC[C@@H](O)c1ccccc1 22029479 LAXHKLZXVYCQDQ-HUUCEWRRSA-N 248.370 1.794 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)CCC1CCCC1 36966821 OHIMNZRAWFDHET-VIFPVBQESA-N 227.304 1.936 0 40 BDAB CCC[C@H](C(=O)O)N1C[C@H](C)O[C@H](C)C1 22122675 TVSGFMYHAZMXDV-KXUCPTDWSA-N 215.293 1.349 0 40 BDAB COCC(=O)N[C@H]1CCSc2ccccc21 31792719 NPEFVEATSWMYEE-JTQLQIEISA-N 237.324 1.986 0 40 BDAB CNC(=O)[C@]12CC[C@](C)([C@@H](O)C1)C2(C)C 36644004 KSGVQLKDDNFWSH-AXTRIDKLSA-N 211.305 1.310 0 40 BDAB CO[C@H](CNC(=O)[C@@H]1CCCO1)c1ccccc1 42749845 NPIQCVDAFULORW-QWHCGFSZSA-N 249.310 1.669 0 40 BDAB Cc1ccccc1CNC[C@@H]1CCCN1 72203994 OJDPFJQPNDUPRO-ZDUSSCGKSA-N 204.317 1.837 0 40 BDAB C[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 35455503 IVOODSRSVJPWLY-UYXSQOIJSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro CCOC(=O)CCn1cc(Cl)c(C)n1 70688878 FMTRLPOLFJXFMJ-UHFFFAOYSA-N 216.668 1.798 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@](C)(O)CN 72207966 YSFVCYSQTOZXKF-JOYOIKCWSA-N 244.335 1.096 0 40 BDAB COc1cc(C(=O)Nc2ccccn2)ncn1 225526967 YCHDTMCXBUIQBU-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB Cc1nc2cccnc2n1C[C@H]1CCCNC1 82656656 QQUDULHBKNKUQZ-NSHDSACASA-N 230.315 1.739 0 40 BDAB Cc1c(F)cc2c(C(=O)O)ccnc2c1N 85400009 NLRYZRVLNHRMMP-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB C[C@H](Oc1nn(C)c2ccccc12)C(=O)N(C)C 226755120 QNIUKZVPQGUHMI-VIFPVBQESA-N 247.298 1.429 0 40 BDAB COC(=O)c1cnn(-c2ccc(F)cc2C)c1N 85397796 GJQMKMNAZYHKAA-UHFFFAOYSA-N 249.245 1.689 0 40 BDAB c1ccc(N2CCC(NCC3COC3)CC2)nc1 528025853 OROMEKGOBJRZDO-UHFFFAOYSA-N 247.342 1.286 0 40 BDAB COc1cc(F)c(CCC(=O)O)c(F)c1 199557114 BRJVIDYBEXLDEU-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB CN1CC[C@](O)(CN)c2cc(Cl)ccc2C1 96510467 UUVQAPQCALPMKU-LBPRGKRZSA-N 240.734 1.322 0 40 BDAB CCn1cc(NC(=O)NC[C@H]2CCCO2)cn1 48954149 GVCYSKCULQWRDQ-SNVBAGLBSA-N 238.291 1.204 0 40 BDAB Cc1nnc([C@H](C)NC(=O)c2ccoc2)o1 532354566 YQMTZIBTPOTUFJ-LURJTMIESA-N 221.216 1.462 0 40 BDAB O=C(O)c1ccc(C(=O)N2CCC2)cc1 90623843 YATSWSAFQYEXPC-UHFFFAOYSA-N 205.213 1.231 0 40 BDAB CC(=O)c1cc(C(F)(F)F)cnc1N 95756623 LIRPHGGZFGZCRR-UHFFFAOYSA-N 204.151 1.885 0 40 BDAB O=C(O)c1cnccc1OCC1CCOCC1 98214119 CULCXSPVRCSKKM-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB NC1(c2cccc(Cl)c2)CCNCC1 98213749 UJNZKCWXWZHQBE-UHFFFAOYSA-N 210.708 1.877 0 40 BDAB CC(C)[C@@H]1C[C@@H]1C(=O)N(C)[C@H]1CCCNC1 242548693 LTOJGMARRMZDEK-SRVKXCTJSA-N 224.348 1.489 0 40 BDAB C[C@@H](COC(=O)c1ccccc1)C(=O)O 245189578 SZQHFBWSRJMDSB-QMMMGPOBSA-N 208.213 1.564 0 40 BDAB CC(C)Cc1cnc(NS(C)(=O)=O)s1 252491026 LIUSNQKVTHYDLB-UHFFFAOYSA-N 234.346 1.713 0 40 BDAB N[C@@H]1CCN(C(=O)c2ccccc2Cl)C1 50228609 RZFSCNUSBRWNDE-MRVPVSSYSA-N 224.691 1.513 0 40 BDAB CCC[C@@H](C)C(=O)NC[C@@H](C)N(C)C 46275253 PGJSSCNFPGWKFG-NXEZZACHSA-N 200.326 1.489 0 40 BDAB CC(C)(C)c1cc(=O)[nH]c(C(C)(C)N)n1 70948583 OPOMPYQIUSVHKV-UHFFFAOYSA-N 209.293 1.261 0 40 BDAB CS[C@@H]1CCC[C@@H]1N(C)CCOCCO 195531581 LXPBTSFLLDYSGY-WDEREUQCSA-N 233.377 1.211 0 40 BDAB C[C@H](NCCCc1cnn(C)c1)[C@@H]1CCCO1 97108767 OVBDUJMULIVHQI-AAEUAGOBSA-N 237.347 1.510 0 40 BDAB CC1CCN(Cc2ncc(C(=O)O)cn2)CC1 217343520 MHBSXJWBYHASDM-UHFFFAOYSA-N 235.287 1.407 0 40 BDAB CN(Cc1ccccc1)Cc1nnco1 1889111454 XDPIRPFEYNZMFI-UHFFFAOYSA-N 203.245 1.702 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)SCCC2=O 585669993 PJUVVFVVTUFLKC-UHFFFAOYSA-N 243.328 1.682 0 40 BDAB CCOC(=O)[C@@H](C)Sc1nc(C)n[nH]1 32598914 QMUMYLCXEZVHHX-RXMQYKEDSA-N 215.278 1.157 0 40 BDAB N[C@@]12C[C@@H]1CN(CCc1ccccc1)C2 247651391 NKGDBPKVSONMNG-CHWSQXEVSA-N 202.301 1.262 0 40 BDAB COC(=O)c1ccccc1OC(=S)N(C)C 5064810 HEXHFSWVDUAPEZ-UHFFFAOYSA-N 239.296 1.699 0 40 BDAB CC(=O)N(c1nnc(S)s1)C1CC1 12505294 SDDCQVVNJNDNJZ-UHFFFAOYSA-N 215.303 1.342 0 40 BDAB CN(C)C(=O)c1cccc([C@H]2CCCNC2)n1 19686735 HEQBZDATXQNXGS-JTQLQIEISA-N 233.315 1.250 0 40 BDAB COc1cccc(C[C@]2(O)CCNC[C@H]2C)c1 169215915 GKMNERSHZZKBGD-BXUZGUMPSA-N 235.327 1.598 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(Cl)s1 206285641 PURARSDHSLTWJZ-RQJHMYQMSA-N 245.731 1.878 0 40 BDAB c1cc([C@@H]2CCCCN2Cc2cnc[nH]2)[nH]n1 205687541 JTFJQXWHLUPWEE-LBPRGKRZSA-N 231.303 1.860 0 40 BDAB C[C@@H]1N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]12 261508759 WQOAVSYOMGNWAT-AEJSXWLSSA-N 226.320 1.604 0 40 BDAB C[C@H]1C=C(N)CN(C(=O)OC(C)(C)C)C1 953002269 AWNITLZZWGROBY-QMMMGPOBSA-N 212.293 1.716 0 40 BDAB Cc1cnc(N2CCCN(C)CC2)s1 335761538 FMKJFMVLTQXLHN-UHFFFAOYSA-N 211.334 1.593 0 40 BDAB CC(C)COc1ccc([C@H]2NC(=O)NC2=O)cc1 50930 UMLAJAIAPYSCJR-LLVKDONJSA-N 248.282 1.602 0 40 BDAB biogenic CC1(C)OC(=O)N(CCc2ccco2)[C@@]1(C)O 6668439 PVPDNOGGKCAENK-LBPRGKRZSA-N 239.271 1.761 0 40 BDAB C[C@@H]1CN(C(=O)C(C)(C)C)C[C@]12CCNC2=O 2055713588 KXKITLYIJSVDSU-NOZJJQNGSA-N 238.331 1.017 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1F)c1cnccn1 585386064 QMCUDDFDNVPOBP-YUMQZZPRSA-N 209.224 1.097 0 40 BDAB COc1cc2nc(N(C)C)nc(N)c2cc1OC 203307 JALPLGVFZRCLGE-UHFFFAOYSA-N 248.286 1.295 0 40 BDAB in-vitro N[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O 44293503 NEVIXVHIAVQXJA-SECBINFHSA-N 238.674 1.776 0 40 BDAB COCC(=O)N[C@H](C)c1ccc(F)cc1F 40160974 HQGNAGLFYBEGBE-SSDOTTSWSA-N 229.226 1.788 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCC(=O)NCc1ccccc1 32582980 IBOXXOSUAAGEAX-PWSUYJOCSA-N 246.310 1.075 0 40 BDAB CCNC(=O)[C@H](CC)Oc1ccccc1 580048 CLNDGNIUJOLPAM-NSHDSACASA-N 207.273 1.980 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)c1cccnc1 32610390 KQTWOORTSIEMCC-UHFFFAOYSA-N 244.298 1.362 0 40 BDAB C[C@@]12CN(Cc3ccccc3)C[C@@H]1COC2=O 2547047 WYYLGDWDFHKZPL-TZMCWYRMSA-N 231.295 1.682 0 40 BDAB COC(=O)CC(=O)c1ccc(OC)c(F)c1 41246775 YFUGLJVFUHSKKW-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB O=C1O[C@H](CC(=O)N2CCCC2)c2ccccc21 33019300 NFDJEUMFEPSJSY-GFCCVEGCSA-N 245.278 1.911 0 40 BDAB COCCCNc1cc(C)c(F)cc1C(N)=O 76062114 SAMKJNVQXTZROU-UHFFFAOYSA-N 240.278 1.681 0 40 BDAB CCOC(=O)Nc1nnc(CCOC)s1 59498683 GTBUOJWJHVAJSE-UHFFFAOYSA-N 231.277 1.295 0 40 BDAB C[C@H](N[C@H]1C=Cc2ccccc21)C(=O)O 8730577 MZUXYZHYULTQIT-KWQFWETISA-N 203.241 1.817 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)C1CCCC1 42511565 ICFBMZAODVXRGJ-SNVBAGLBSA-N 221.304 1.578 0 40 BDAB O=C(CN1C(=O)[C@@H]2C[C@H]2C1=O)c1ccc(F)cc1 100935793 WGRUVHUXBRUGFD-NXEZZACHSA-N 247.225 1.013 0 40 BDAB Cc1cc(C(=O)N2CCC(C)CC2)n(C)n1 28576509 GVVXQSTUHDHPAG-UHFFFAOYSA-N 221.304 1.601 0 40 BDAB O=c1o[nH]c2c1cnc1c(F)cccc12 100889155 GTLYBJULGXNFFZ-UHFFFAOYSA-N 204.160 1.808 0 40 BDAB COc1ccc([C@H](O)C(F)(F)F)cc1O 43367811 CJAVVEOAWZLXNV-QMMMGPOBSA-N 222.162 1.997 0 40 BDAB in-vitro Cc1[nH]nc(N)c1-c1ccc2c(c1)OCCO2 34975930 FRYOQOBIOINBNB-UHFFFAOYSA-N 231.255 1.739 0 40 BDAB in-vitro C[C@H]1C[C@H](C)CN(Cc2nnnn2C2CC2)C1 44069972 SQDGQBOCNMMXTL-UWVGGRQHSA-N 235.335 1.486 0 40 BDAB CC(C)[C@@H](NCC(N)=O)c1ccccc1 57211685 GRBVRTYARQVQCC-GFCCVEGCSA-N 206.289 1.459 0 40 BDAB Nc1nc2c(F)cc(C(=O)O)cc2s1 57218982 IJUUDHDFVRTWEJ-UHFFFAOYSA-N 212.205 1.716 0 40 BDAB CN(N)C(=S)Nc1ccc(N(C)C)cc1 2550193 ZVUWAKDQSKWSCW-UHFFFAOYSA-N 224.333 1.255 0 40 BDAB N[C@@H](CCc1c[nH]c2ccccc12)C(=O)O 2566035 ADJZXDVMJPTFKT-JTQLQIEISA-N 218.256 1.512 0 40 BDAB in-vitro COCC(=O)Nc1cccc(COC)c1 48343722 XUQAYCZLOSBQCW-UHFFFAOYSA-N 209.245 1.418 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccc(F)c(F)c1 48903248 JYSZTYUAZGIYFG-LURJTMIESA-N 235.255 1.575 0 40 BDAB NC(=O)c1cccc(Cn2cc(Cl)cn2)c1 49065932 CGELZKZSEPKNCZ-UHFFFAOYSA-N 235.674 1.684 0 40 BDAB O[C@]1(C(F)(F)F)CC(c2cccs2)=NN1 4141873 AHLFKLUTEMOYPU-ZETCQYMHSA-N 236.218 1.696 0 40 BDAB Cc1cccc(C)c1N1C(=O)CNC1=S 4205555 ZDOMPUIOXIQMSG-UHFFFAOYSA-N 220.297 1.525 0 40 BDAB in-vitro C[C@]1(O)COc2cc(Br)ccc2O1 5370268 OLIMGTIZPOJPHX-SECBINFHSA-N 245.072 1.929 0 40 BDAB Cc1cc2[nH]c(-c3ccccc3)cc(=O)n2n1 17820057 FZLIHGWFGWQVFH-UHFFFAOYSA-N 225.251 1.998 0 40 BDAB CNC(=O)COC(=O)c1ccc(C)cc1C 7548286 HALZZFRUNHAHGE-UHFFFAOYSA-N 221.256 1.206 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CSCN2)c1 19423320 XLMXCVHKDZIMAH-SNVBAGLBSA-N 222.313 1.596 0 40 BDAB in-vitro Cc1cccc(NC(=O)C2CCNCC2)c1 19410299 UVARTTBYWMCHBJ-UHFFFAOYSA-N 218.300 1.933 0 40 BDAB C[C@H]1CC(C)(C)NC(=S)N1CCC(=O)O 19737442 QDDYBETUOMEEBR-ZETCQYMHSA-N 230.333 1.208 0 40 BDAB CC(C)[C@@H](C(=O)O)n1nnc(-c2ccccc2)n1 19817850 FGAZTRCSRQPMET-JTQLQIEISA-N 246.270 1.622 0 40 BDAB in-vitro C[C@H]1C[C@@H]1COC(=O)c1ccc2nnn(C)c2c1 97112965 UENGACHRHQMXDF-WCBMZHEXSA-N 245.282 1.781 0 40 BDAB COC(=O)C1=NO[C@@H](c2ccc(C)cc2)C1 89632149 SJQBGVQECXABFS-LLVKDONJSA-N 219.240 1.985 0 40 BDAB COC(=O)[C@H]1C[C@H]1C(=O)c1ccc(OC)cc1 217821361 CDPMCTBRDXHQGP-MNOVXSKESA-N 234.251 1.687 0 40 BDAB CCn1cc(C(=O)NCc2ccc(C)o2)cn1 32611156 MPFLUAKKVUJZMI-UHFFFAOYSA-N 233.271 1.734 0 40 BDAB OC1CCN(Cc2cccc(F)c2F)CC1 38539571 WOWKFKRHTWJDBG-UHFFFAOYSA-N 227.254 1.922 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H]1N 218418523 RHJJQEUGCMQWRN-QJPTWQEYSA-N 239.340 1.223 0 40 BDAB COCCNC(=O)c1ccccc1-n1cccc1 32096789 QMQGNPYZADPPTP-UHFFFAOYSA-N 244.294 1.854 0 40 BDAB COc1cccc(CN2CC[C@H](O)C2)c1Cl 659880543 QKHVBRODMCHLQP-JTQLQIEISA-N 241.718 1.915 0 40 BDAB CC[C@](C(=N)N)(c1ccccc1)N(C)C 31629025 DWHSFAHUKWWLSI-GFCCVEGCSA-N 205.305 1.789 0 40 BDAB Cn1cc(NC(=O)OCC(F)(F)F)cn1 35738217 BFYNJBFQQUMNIW-UHFFFAOYSA-N 223.154 1.531 0 40 BDAB CCC[C@H](N)C(=O)N[C@H]1CCCC[C@@H]1C 36872894 GRXIWBAKFQTJIP-DCAQKATOSA-N 212.337 1.809 0 40 BDAB COCCn1c(C=O)nc2ccccc21 32915210 DWFAULYVAZKKPX-UHFFFAOYSA-N 204.229 1.495 0 40 BDAB C[C@@H](O)CNC(=O)c1cccc2ccccc12 35107654 YESFEYGECCUTAU-SNVBAGLBSA-N 229.279 1.950 0 40 BDAB CC(=O)c1cc(O)ccc1/C=C/C(=O)O 71244591 QFOIHTLFHQPTEQ-HWKANZROSA-N 206.197 1.693 0 40 BDAB OCCc1ccc(Br)nc1 72221161 SDZUYYXLNCMUFA-UHFFFAOYSA-N 202.051 1.379 0 40 BDAB Cc1cc(CNS(C)(=O)=O)ccc1F 48302071 RGOVBUMDTVQOIU-UHFFFAOYSA-N 217.265 1.183 0 40 BDAB O=C([C@H]1Cc2ccccc2N1)N1CCCC1 82300714 YYFQMRGPKLHPHS-GFCCVEGCSA-N 216.284 1.646 0 40 BDAB Fc1ccc(OCCC2OCCO2)cc1 41226183 MSZWMFTYHQCYMD-UHFFFAOYSA-N 212.220 1.968 0 40 BDAB Nc1ccc(Br)cc1C(=O)C(=O)O 82048609 FCDLJEVIQXILCD-UHFFFAOYSA-N 244.044 1.299 0 40 BDAB O=C(/C=C/c1ccco1)NCC[C@H](O)C1CC1 77107484 FRJXWRAHARMGIO-FYJFLYSWSA-N 235.283 1.570 0 40 BDAB O=C(NCC[C@@H](O)c1ccco1)c1ccccn1 77110604 FUCWVMDHRJSSQO-LLVKDONJSA-N 246.266 1.528 0 40 BDAB COc1ccc(Cn2cncc2C(=O)O)cc1 82326570 QEQWDHZSGCUFBY-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB CC/C=C(/C)C(=O)NCC[C@H]1CCCNC1 82486929 RWKFFCXJNJDUTR-DKRCXCIFSA-N 224.348 1.849 0 40 BDAB CCn1ncc2c1N[C@H](C)C[C@@H]2C(=O)OC 225812785 XWVMRHPWSOGOLT-SFYZADRCSA-N 223.276 1.364 0 40 BDAB C[C@H](O)CN(C)c1noc(C(C)(C)C)n1 195575113 QNCWBFCAKYKRDM-ZETCQYMHSA-N 213.281 1.184 0 40 BDAB CS(=O)(=O)N1CC[C@@H](Cc2ccccc2)C1 82358260 LYZPZYCCODAIEN-LBPRGKRZSA-N 239.340 1.511 0 40 BDAB C[C@@H](CCn1cccn1)N[C@H]1CCO[C@@H]1C 97234774 GZVGDQZSELVZSH-TUAOUCFPSA-N 223.320 1.429 0 40 BDAB COC[C@@H](O)CNc1cccc(F)c1C(C)=O 96410281 FFXVHVAZBXJFTE-VIFPVBQESA-N 241.262 1.448 0 40 BDAB C[C@@H](NC[C@]1(O)CCOC1)c1cccc(F)c1 90850332 OAYHVXMGEMTWRT-ZWNOBZJWSA-N 239.290 1.628 0 40 BDAB COCCN1C(Cl)=N[C@@H]2CCCC[C@H]21 95620222 ZLVSSZUQQRGSIT-RKDXNWHRSA-N 216.712 1.854 0 40 BDAB CC(C)n1cc(Br)cnc1=O 98213605 WQRASCQUKARWPW-UHFFFAOYSA-N 217.066 1.587 0 40 BDAB COc1ccccc1-c1nnc2n1CCCN2 98214180 DJLBZNUABDNUKH-UHFFFAOYSA-N 230.271 1.769 0 40 BDAB CCn1nccc1-c1nc([C@H]2CCCCN2)no1 96511456 KVRUJMXYKWNAJU-SECBINFHSA-N 247.302 1.768 0 40 BDAB CC1(CN2CCc3c(N)cccc32)COC1 96510714 OSJYKSXVAFSYIT-UHFFFAOYSA-N 218.300 1.668 0 40 BDAB CO[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 247822377 DMYVPYRBIFQPBV-NEPJUHHUSA-N 235.283 1.218 0 40 BDAB OCCn1ccc(NCCc2ccccc2)n1 256052372 NBCMLSJPYZNDHO-UHFFFAOYSA-N 231.299 1.530 0 40 BDAB CN(C)CCCN[C@H]1CCCSC1 61571375 QVNVTJOAMNKSPR-JTQLQIEISA-N 202.367 1.423 0 40 BDAB CC(C)(C)n1nnnc1-c1ccncc1N 685938258 NNZWIAHEPDTQBQ-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB O=C1NCCC[C@H]1NC1Cc2ccccc2C1 50394936 HQRHDQPVEPQPJE-CYBMUJFWSA-N 230.311 1.022 0 40 BDAB O=C(NCC1CC1)[C@@H]1C[C@H]1c1ccncc1 58223694 JCAASTUDBSCMBE-NWDGAFQWSA-N 216.284 1.711 0 40 BDAB O=c1c(N2C[C@H]3CCC[C@H]3C2)nccn1C1CC1 302022551 GFRBTBUKNRZUDT-PHIMTYICSA-N 245.326 1.815 0 40 BDAB CC(C)n1ccc(CC(=O)N2CCCC2)n1 96418664 GTKUZXQQASXDDF-UHFFFAOYSA-N 221.304 1.629 0 40 BDAB COC[C@@H](O)CN(C)Cc1c(C)cccc1C 96424647 KLMZJUMJCDFJGR-ZDUSSCGKSA-N 237.343 1.743 0 40 BDAB CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N[C@@H]3C2 100004003 DPJYJNYYDJOJNO-QXFUBDJGSA-N 215.318 1.114 0 40 BDAB in-vitro O=C([C@H]1CCCCO1)N1CCC(F)(F)CC1 684517680 BJNIUMZLVFIKMP-SECBINFHSA-N 233.258 1.813 0 40 BDAB CCc1nnc(Cn2cc(F)ccc2=O)s1 225559971 BZNZCDUSUHVSPP-UHFFFAOYSA-N 239.275 1.450 0 40 BDAB Cc1cc(C(=O)N2CCOCC2)nc(C2CC2)n1 1888853036 UAMKQNLUOJJOOS-UHFFFAOYSA-N 247.298 1.135 0 40 BDAB CCN(CC)C(=O)[C@@H]1CC=CC[C@H]1C(=O)O 1693379 FVZDUKGVISGJCQ-NXEZZACHSA-N 225.288 1.522 0 40 BDAB CC1CCC(=C2NC(=S)NC2=O)CC1 5497796 LXRBPRZWJRREIS-UHFFFAOYSA-N 210.302 1.455 0 40 BDAB CCOP(=O)(OCC)[C@H]1CCOC1=O 5575965 QJJICSUKZNICGR-ZETCQYMHSA-N 222.177 1.568 0 40 BDAB O=C([C@@H]1Cc2ccccc2O1)N1CCCC1 12973800 TUVMMKGIBTYSIK-LBPRGKRZSA-N 217.268 1.613 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccc(C)cc1 13009597 OTOSCALWTBTKOX-VIFPVBQESA-N 220.272 1.458 0 40 BDAB Cc1sc2[nH]c(=O)n3ncnc3c2c1C 15083499 AFOLBGNWCZXQNY-UHFFFAOYSA-N 220.257 1.249 0 40 BDAB C[C@@H]([C@@H](O)c1ccccc1)N(C)CCO 16030045 DZUDAROQGILUTD-CMPLNLGQSA-N 209.289 1.033 0 40 BDAB in-vitro CC1=[N+]([O-])C(C)(C)[N+]([O-])=C1c1ccccc1 19331147 YTYQCDCUFPMWLM-UHFFFAOYSA-N 218.256 1.707 0 40 BDAB c1ncc(C[C@H]2CCC[C@@H]3CNC[C@@H]32)cn1 205684415 LUXZPOZPTWSNTA-JHJVBQTASA-N 217.316 1.655 0 40 BDAB CC(=O)SC[C@@H](C)CN1CCC[C@H]1C(=O)O 396763289 RJZPUPXBLFLDCJ-WPRPVWTQSA-N 245.344 1.451 0 40 BDAB in-vitro C[C@H]1CN(c2cc(N(C)C)ncn2)C[C@@H](C)O1 390830250 JSFMWPABLOKHIM-AOOOYVTPSA-N 236.319 1.156 0 40 BDAB CN(Cc1ccco1)C(=O)[C@@H]1CCCO1 41296094 BHKMXTPTOCWQPG-JTQLQIEISA-N 209.245 1.417 0 40 BDAB O=C(c1cccnc1)N1CCC2(CC1)COC2 96051219 BKHNRYXRQMYVRS-UHFFFAOYSA-N 232.283 1.334 0 40 BDAB Cc1noc(C2CCN(Cc3ncc[nH]3)CC2)n1 72357393 AOJVOPXEYGFQTH-UHFFFAOYSA-N 247.302 1.481 0 40 BDAB F[C@H]1COC[C@H]1Nc1ncnc2ccccc12 1888849742 BJTZCKBPBFAPNN-GXSJLCMTSA-N 233.246 1.779 0 40 BDAB COc1ccc(CN2CCC(=O)NC2=O)cc1 259720 SHQBBDNJLPYSSY-UHFFFAOYSA-N 234.255 1.137 0 40 BDAB C[C@@H]1C(=O)N(CCCCCCO)C(=O)[C@@H]1C 101854805 LRTHKZZWVUNTGI-AOOOYVTPSA-N 227.304 1.180 0 40 BDAB Cc1cc(C(F)(F)F)n2ncnc2n1 33128 SMCIYLFZDNWHFE-UHFFFAOYSA-N 202.139 1.452 0 40 BDAB Cn1ccc(=NS(=O)(=O)c2ccccc2)cc1 1630119 YXELIVJTXGJKNW-UHFFFAOYSA-N 248.307 1.315 0 40 BDAB CC(C)NCCOC(=O)c1ccc(N)cc1 1710323 LFJRJUCWJXFSCJ-UHFFFAOYSA-N 222.288 1.424 0 40 BDAB COc1cccc(NC(=S)NN(C)C)c1 6374856 MHOAYIPHONTGOB-UHFFFAOYSA-N 225.317 1.458 0 40 BDAB CN(C)c1ccc(N2CCOCC2)s1 6490393 AJCJKZISJZMRMN-UHFFFAOYSA-N 212.318 1.651 0 40 BDAB CC(C)CN(CC(N)=O)Cc1cccc(F)c1 46512678 BRUTVTAVHWKYQH-UHFFFAOYSA-N 238.306 1.769 0 40 BDAB COc1cccc([C@@H](NC(=O)C2CC2)C(=O)O)c1 41302803 FEMRDUMSNAXULB-LLVKDONJSA-N 249.266 1.347 0 40 BDAB CC(C)OC(=O)[C@@H]1[C@H](C)C[C@]2(C)C[C@H]1C(=O)O2 526179 ATRYNTYJVRXRKI-VWMGYNLJSA-N 240.299 1.916 0 40 BDAB biogenic COc1cc(C2CC(=O)CC(=O)C2)ccc1O 26440643 YUGROMBCTKJTOJ-UHFFFAOYSA-N 234.251 1.807 0 40 BDAB CCNC(=O)COc1cccc([C@H](C)N)c1 22215827 MBTBZNHAURSRON-VIFPVBQESA-N 222.288 1.221 0 40 BDAB in-vitro Cc1ccn([C@@H](C)[C@@H]2CCCN2CCN)n1 22763116 TZNNEOLHPHZQRJ-RYUDHWBXSA-N 222.336 1.176 0 40 BDAB O=C(NC[C@@H]1CCCO1)Nc1nccs1 42652147 VVGDLVHBYNCQPR-ZETCQYMHSA-N 227.289 1.444 0 40 BDAB O=C(CNCC1CC1)N1CCc2ccccc2C1 37611945 AROIPIDEXUTOEF-UHFFFAOYSA-N 244.338 1.571 0 40 BDAB NC(=O)c1cccc(NC(=O)NC2CCCC2)c1 43717141 TXQIIMOWSHMAPW-UHFFFAOYSA-N 247.298 1.850 0 40 BDAB O=C(O)CCC(=O)Nc1c(F)cccc1F 35122492 KDCXZLAJPWEMGO-UHFFFAOYSA-N 229.182 1.768 0 40 BDAB in-vitro COC[C@@H](C)NC(=O)/C=C/c1ccccc1OC 28493830 ANQINYZMSJJHML-ANYFNZRUSA-N 249.310 1.860 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CCCCC1 28649467 NWUAKFZPZBMEMD-UHFFFAOYSA-N 206.245 1.001 0 40 BDAB O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1 50290759 HHZNJFSZPFMZLL-UHFFFAOYSA-N 241.193 1.768 0 40 BDAB O=C(O)CCCNc1ccccc1C(=O)O 2090407 MSAWNXGCKNRHPY-UHFFFAOYSA-N 223.228 1.662 0 40 BDAB biogenic CCCNC(=O)[C@H]1CNc2ccccc2O1 2015629 MNXXJUKTNKKCCX-LLVKDONJSA-N 220.272 1.386 0 40 BDAB in-vitro Cn1cc(C(=O)N2CCc3sccc3C2)cn1 44894707 OLVHPUUYGAHCJE-UHFFFAOYSA-N 247.323 1.680 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccccc1C 67173357 DXKKIJWBEMULEW-NEPJUHHUSA-N 219.284 1.471 0 40 BDAB O=S(=O)(Nc1nncs1)c1cccs1 27931657 ANZZJCXHYSJLRA-UHFFFAOYSA-N 247.326 1.400 0 40 BDAB O=C(O)CNC(=O)c1ccc2ccccc2c1 3335018 XPQCDYYJHJOAIC-UHFFFAOYSA-N 229.235 1.654 0 40 BDAB in-vitro COC(=O)[C@H]1O[C@@H]1c1cccc(Cl)c1 59442591 JUQYSXSPQRVQNX-BDAKNGLRSA-N 212.632 1.953 0 40 BDAB O=C(NCc1ccoc1)c1ccc2c(c1)OCO2 45835750 PSNSJSGAHJRGRQ-UHFFFAOYSA-N 245.234 1.938 0 40 BDAB NC(=O)NC(=O)CSc1ccccc1F 3473403 LETIEDYCMIKMIV-UHFFFAOYSA-N 228.248 1.113 0 40 BDAB O=C(Nc1nncs1)NC(C1CC1)C1CC1 48768070 NLGVDEMNCTVRHD-UHFFFAOYSA-N 238.316 1.848 0 40 BDAB Cc1cc(C)n2c([C@H](N)CC(C)C)nnc2n1 4219201 NEGFIFLDCADROF-SNVBAGLBSA-N 233.319 1.787 0 40 BDAB C[C@H](c1ccccc1F)N1CCC[C@@H](N)C1=O 70494968 PLGNPJNCJOZJDH-BXKDBHETSA-N 236.290 1.836 0 40 BDAB in-vitro C[C@@H]1NC(=O)N(Cc2ccccc2F)C1=O 5205863 TURTUDIKYPHXPU-ZETCQYMHSA-N 222.219 1.266 0 40 BDAB CCCC(C)(C)NC(=O)c1ccnn1C 65412639 GTYYKDZPOLWTIY-UHFFFAOYSA-N 209.293 1.729 0 40 BDAB Cc1nonc1COc1ccc(C(=O)O)cc1 14001360 JKRUBPJMUHTZML-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB NC(=O)CCn1c(=O)oc2ccc(Cl)cc21 5451790 JXJVSEUCZQOBIB-UHFFFAOYSA-N 240.646 1.123 0 40 BDAB c1csc(-c2cnn3cnnc3n2)c1 4776717 JLFKJLLFXMXXPK-UHFFFAOYSA-N 203.230 1.248 0 40 BDAB CONC(=O)CCCN(C)C(=O)OC(C)(C)C 67144868 CMPCFSKFNIYYGW-UHFFFAOYSA-N 246.307 1.311 0 40 BDAB O=C(NCCOc1ccccc1)c1ccncc1 15554921 NFMSQRHMEGHCTM-UHFFFAOYSA-N 242.278 1.890 0 40 BDAB O=C(NCCCn1cnc2ccccc21)C1CC1 8136537 DVLAPWSUDCQEEX-UHFFFAOYSA-N 243.310 1.953 0 40 BDAB C[C@@H]1CCN(C(=O)C[C@@H]2CNCCO2)[C@H](C)C1 91311576 LJNWJCNKYWCLFI-IJLUTSLNSA-N 240.347 1.012 0 40 BDAB O=c1[nH]cnc2c1cnn2-c1ccc(F)cc1F 19723822 CGQUHKZFNZWVNH-UHFFFAOYSA-N 248.192 1.387 0 40 BDAB CC[C@@H](C)C(=O)NC[C@H](O)Cc1ccccc1 71856895 MISLDYJYMLDYPR-DGCLKSJQSA-N 235.327 1.752 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CC=CC[C@@H]2C1 84338935 GFRAGULVYKFVOO-VXGBXAGGSA-N 244.294 1.413 0 40 BDAB Cc1cccc(C(=O)N2CCN[C@H](C)C2)c1C 88059166 QVASEBUEKAHIAJ-LLVKDONJSA-N 232.327 1.737 0 40 BDAB C[C@H]1C[C@@H]1c1noc(CC2CCNCC2)n1 86573263 LBBHKSIASQLRNT-WPRPVWTQSA-N 221.304 1.735 0 40 BDAB O=Cc1c(Br)cnc2nccnc12 75172829 MDTOYQGPDAIDIU-UHFFFAOYSA-N 238.044 1.600 0 40 BDAB C[C@]1(/C=C\c2ccccc2)NC(=O)NC1=O 31739283 AGKQFBXNWZXORY-QDZRJHCZSA-N 216.240 1.298 0 40 BDAB C[C@H]1CN([C@@H](C)c2nccs2)CCN1 72203941 KFZHVOFFFZHVDL-IUCAKERBSA-N 211.334 1.498 0 40 BDAB CCCN(C(=O)CC(F)(F)F)[C@@H]1CCNC1 37469941 HILRUCAAAZALEO-MRVPVSSYSA-N 238.253 1.539 0 40 BDAB CCOCCCC(=O)Nc1cnccn1 125640496 VSKCUDMIYUNKMO-UHFFFAOYSA-N 209.249 1.232 0 40 BDAB CCNCc1cc(-c2ccco2)n(C)n1 72226275 SWEAPGSKSYECQV-UHFFFAOYSA-N 205.261 1.790 0 40 BDAB CCS(=O)(=O)Nc1nc(C)c(C)s1 32611449 PWXXKHWGDPYLLP-UHFFFAOYSA-N 220.319 1.522 0 40 BDAB COCC(=O)NCC(c1ccco1)c1ccco1 669964534 HYCGWZUVQIPAPP-UHFFFAOYSA-N 249.266 1.767 0 40 BDAB O=C(O)C1(n2cnc3ccccc32)CCNCC1 72233452 QCUBEDHRHZPNBM-UHFFFAOYSA-N 245.282 1.200 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1cccnc1)C(C)C 37822182 DFMXRMMMHGWIGG-ZDUSSCGKSA-N 249.358 1.802 0 40 BDAB COC[C@H]1CN(C(=O)C2CC=CC2)C[C@H](C)O1 188498156 SMHZCIWLOHZMDQ-CMPLNLGQSA-N 239.315 1.215 0 40 BDAB O=C(O)C1(C(=O)O)CC2(CC(F)(F)C2)C1 606302045 XAGJZAZPAYEPMY-UHFFFAOYSA-N 220.171 1.351 0 40 BDAB c1ccc(CCOC[C@H]2CCCN2)cc1 43496617 VPSQQUJHJAGFIF-CYBMUJFWSA-N 205.301 1.998 0 40 BDAB Cc1c(N)cccc1N1C[C@@H](C(=O)O)CC1=O 45953567 UDXITQZQPMGKRU-QMMMGPOBSA-N 234.255 1.015 0 40 BDAB CC[C@H]1CCCC[C@H]1NS(C)(=O)=O 48345978 PJWOMHMDVNPUQD-DTWKUNHWSA-N 205.323 1.504 0 40 BDAB O=C(O)c1nn(-c2ccc(F)cc2)nc1Cl 89262252 SWTCXUDFODYCHZ-UHFFFAOYSA-N 241.609 1.758 0 40 BDAB C[C@@H]1CC[C@@H]1NC(=O)N1CCC(F)(F)C1 334683507 OIPKPDSROWCTSD-SFYZADRCSA-N 218.247 1.836 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2NC[C@]2(C)C1 95707990 RKITXPQOOVWRNA-BXKDBHETSA-N 226.320 1.605 0 40 BDAB O[C@@H]1NC=Nc2sc3c(c21)CCCC3 96372326 VHLAGKXFCPJDMK-VIFPVBQESA-N 208.286 1.881 0 40 BDAB CN(C)[C@@H]1CC[C@H](NC(=O)c2ccco2)C1 93994610 RUJOHXKPEJGOIF-VHSXEESVSA-N 222.288 1.492 0 40 BDAB Cc1cccc(Cn2cnc(CO)c2)c1 235919778 LWOPJRRVZPZETO-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB CC(C)CCN1CC2(CCNCC2)OCC1=O 96531530 WBTFFCFASLHGBT-UHFFFAOYSA-N 240.347 1.014 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](N)C[C@@H]1F 238183046 VYORQYIYWDBGCN-CIUDSAMLSA-N 232.299 1.729 0 40 BDAB Cc1ccc(C(=O)NC(C)(C)CF)cn1 335447901 YZVPCKWATBISGI-UHFFFAOYSA-N 210.252 1.868 0 40 BDAB Fc1cccc(N[C@H]2CO[C@]3(CCNC3)C2)c1 96220024 LXCJXVRSQHKXCM-CHWSQXEVSA-N 236.290 1.759 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCc1cn2c(n1)CCCC2 69370918 SJCRIYXCMRYXRX-CMPLNLGQSA-N 247.342 1.534 0 40 BDAB CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCC 1599557 OWVOHDKOANTMJU-UWVGGRQHSA-N 226.272 1.695 0 40 BDAB Cc1cccc(NC(=O)c2cc(N)n[nH]2)c1C 80634559 ULAQHYYWSPKZIZ-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CN)C2(CC2)C1 83339326 DZCWTVVWRRSCRM-SNVBAGLBSA-N 240.347 1.982 0 40 BDAB CC[C@](C)(CCO)NC(=O)c1cc(C)on1 97047571 IHDBMRFYOHOPFY-LLVKDONJSA-N 226.276 1.264 0 40 BDAB CCOC(=O)[C@]1(C(F)(F)F)C[C@@H]1C(=O)O 1690143387 FLYNGOWDBUODRZ-FBCQKBJTSA-N 226.150 1.203 0 40 BDAB Cc1cc(N2CC(Cn3ccnc3)C2)ncn1 1889081502 JKJBHTBAMMOKQF-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB CN1CCN(C(=O)NCc2cccs2)CC1 34633106 VRBWDYRNCXYGML-UHFFFAOYSA-N 239.344 1.205 0 40 BDAB CCNC(=O)NC(=O)COc1ccccc1C 5866202 AHULLMJICVKTRQ-UHFFFAOYSA-N 236.271 1.220 0 40 BDAB Cc1ccc(OC[C@@H]2CNCCO2)cc1 11587389 CBTFVMDQMXEZAE-LBPRGKRZSA-N 207.273 1.362 0 40 BDAB O=C(Nc1cccnc1)OC[C@@H]1CCCO1 15951952 OUWCULOQGFSJJO-JTQLQIEISA-N 222.244 1.809 0 40 BDAB CSc1nc2[nH]c(Cl)nc2c(=O)[nH]1 18165067 WGZLACVHDVKXIT-UHFFFAOYSA-N 216.653 1.022 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCNC1 19409878 NCQGMKPOEJHWRJ-YPMHNXCESA-N 244.338 1.964 0 40 BDAB Cc1nnc(C)n1-c1ccccc1OCC(=O)O 19927123 WJEXRMNIYGGDDG-UHFFFAOYSA-N 247.254 1.348 0 40 BDAB CN(C)c1nc(C2CCNCC2)cn2nccc12 205686965 RBIOADMKJMFTOH-UHFFFAOYSA-N 245.330 1.262 0 40 BDAB CN(C)c1ncccc1CNC(=O)C(C)(C)C 32689806 BDSLLTLSPBIBLS-UHFFFAOYSA-N 235.331 1.810 0 40 BDAB O=C(N[C@@H]1CCCCNC1=O)c1cccs1 34218287 VOAWODTXCVDGEM-MRVPVSSYSA-N 238.312 1.147 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)C1CCC1 24997545 AEJYPTRJLNEMPP-NSHDSACASA-N 233.315 1.714 0 40 BDAB c1ccc2c(c1)OC[C@H](CN1CCOCC1)O2 31880693 IFHNHXVGQVKTTI-NSHDSACASA-N 235.283 1.159 0 40 BDAB O=C(c1ccoc1)N1CC[C@@H](c2ncon2)C1 240178549 YZSUAYHUYOATPE-MRVPVSSYSA-N 233.227 1.292 0 40 BDAB Cc1cc(Cn2cc(Cl)cn2)nn1C 89600859 GUTQKMRBFVGYDV-UHFFFAOYSA-N 210.668 1.627 0 40 BDAB CNC(=O)c1nc(-c2cccc(OC)c2)no1 1428165 GJCLOCVBSDJAPE-UHFFFAOYSA-N 233.227 1.105 0 40 BDAB CNC(=O)C(=O)c1c(C)n(C)c2ccccc12 4062466 VKUZTODRLQJQDE-UHFFFAOYSA-N 230.267 1.415 0 40 BDAB O=C(O)/C=C/C(=O)Nc1nc2ccccc2s1 2737893 WVWSONHUTIFECI-AATRIKPKSA-N 248.263 1.876 0 40 BDAB Cc1cccc(C(=O)N2CCC(O)CC2)c1N 20283692 HYSYWEABXGRFOE-UHFFFAOYSA-N 234.299 1.174 0 40 BDAB Cc1ccccc1NC(=O)c1ccc(=O)n(C)c1 40117603 SSXIEFNHZYGRHO-UHFFFAOYSA-N 242.278 1.946 0 40 BDAB COCCSCC(=O)N1C[C@@H](C)C[C@H](C)C1 40505946 UHLLEYBKFRZKRX-QWRGUYRKSA-N 245.388 1.871 0 40 BDAB Cc1csc(NC(=O)[C@H](C)n2cncn2)n1 29779333 AQCVPMASBUFLIJ-ZETCQYMHSA-N 237.288 1.243 0 40 BDAB OC[C@H]1CCCN1c1cnc2ccccc2n1 52018032 BEVGLHKDVRXKQQ-SNVBAGLBSA-N 229.283 1.591 0 40 BDAB CCOC(=O)C1(CO)CSCCSC1 1632245 MTWPNJXCOIKTFR-UHFFFAOYSA-N 236.358 1.008 0 40 BDAB CCCCC1(CCCC)NC(=O)NC1=O 1675138 PATKJKYTQOWBRS-UHFFFAOYSA-N 212.293 1.945 0 40 BDAB c1ccn2cc(CN3CCOCC3)nc2c1 503460 ZSQUIYKMASMHPU-UHFFFAOYSA-N 217.272 1.167 0 40 BDAB COC(=O)[C@@](C)(N)c1cc(F)cc(F)c1 87282825 OCSLSMFDIOJPGQ-JTQLQIEISA-N 215.199 1.312 0 40 BDAB COc1cnc(N2CCC(F)(F)C2)nc1 2087120272 OKYKWEIWASAKLU-UHFFFAOYSA-N 215.203 1.331 0 40 BDAB C[C@@H](C1CC1)n1nc2c(c1O)CCNC2 110751846 UQGHYBLHVUFZRP-ZETCQYMHSA-N 207.277 1.205 0 40 BDAB Clc1cc(OCC[C@H]2CCCNC2)ncn1 42774095 XUOWYHHGTYNKTB-SECBINFHSA-N 241.722 1.899 0 40 BDAB Nc1c2cnnc-2ncn1Nc1ccccc1F 1384768 MAUHVLTYEKMEQR-UHFFFAOYSA-N 244.233 1.374 0 40 BDAB COC(=O)COc1c(C=O)cccc1OC 1410781 MVRQFGWOFJOWFE-UHFFFAOYSA-N 224.212 1.060 0 40 BDAB CS[C@@H]1CCC[C@H]1N(C)C(=O)CCCN 97019183 RVUVDZGWPBUKQR-NXEZZACHSA-N 230.377 1.468 0 40 BDAB CCN(CC)C(=O)c1cnn2cccnc12 44596408 MBBICBYKFDHATB-UHFFFAOYSA-N 218.260 1.211 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N1CCCCCCC1 57970908 LXTURRZUDURJKA-JTQLQIEISA-N 226.320 1.304 0 40 BDAB c1ccc(C2(c3nnn[nH]3)CCOCC2)cc1 62783214 YYLDFYDVYJJKIJ-UHFFFAOYSA-N 230.271 1.296 0 40 BDAB C=CC(=O)N(C)Cc1ccc2c(c1)OCCO2 36334434 MTNURQCXJWMOPJ-UHFFFAOYSA-N 233.267 1.602 0 40 BDAB CCN(CC)C(=O)[C@@H](C)Oc1cccc(N)c1 20388214 PHPNTBAUESSMFV-SNVBAGLBSA-N 236.315 1.905 0 40 BDAB c1ccc2oc(NCCN3CCOCC3)nc2c1 29238426 SQPVBAPXVROTEY-UHFFFAOYSA-N 247.298 1.572 0 40 BDAB COC(=O)CCCNC(=O)CCc1ccco1 48311669 AXBAWGRIKQCRBC-UHFFFAOYSA-N 239.271 1.282 0 40 BDAB Cc1ccc(F)cc1C(=O)N1CC[C@H](N)C1 62666780 UOLUILVZCZTJTF-JTQLQIEISA-N 222.263 1.307 0 40 BDAB O=C(O)[C@@H]1CCCN1Cc1cccc(F)c1 3747874 WYGYNDJPCNHNRS-NSHDSACASA-N 223.247 1.875 0 40 BDAB CC1(C)[C@H]2CN(S(=O)(=O)CCC3CC3)C[C@H]21 92311732 RUNLLAHDRUCOSR-PHIMTYICSA-N 243.372 1.704 0 40 BDAB O=C(O)COc1ccc(CNC2CC2)cc1 62716806 LIGHHYGCKTUAIM-UHFFFAOYSA-N 221.256 1.402 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1ccc(C(=O)O)cc1 19267309 IJTOTRUJDDJHPO-GZMMTYOYSA-N 233.267 1.657 0 40 BDAB CC1=NNC(=O)O[C@]1(C)c1cccnc1 4709694 GCVUZIIVMJOKOV-JTQLQIEISA-N 205.217 1.413 0 40 BDAB Cc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1 22538230 VQRFJTYEFDNTKF-UHFFFAOYSA-N 246.222 1.964 0 40 BDAB CC[C@@H](SC)C(=O)Nc1cnccn1 97146142 YSMWCVGIQMYXOY-SSDOTTSWSA-N 211.290 1.557 0 40 BDAB Cc1nnc(CN(C)OCc2ccccc2)o1 95973376 WWZNBRLALFCVDW-UHFFFAOYSA-N 233.271 1.942 0 40 BDAB O=C1CN(C2CC2)c2c(ccc(F)c2F)N1 86158944 MGXYIZXEZNDESJ-UHFFFAOYSA-N 224.210 1.886 0 40 BDAB in-vitro CCCc1cc(NC(=O)c2c[nH]c(C)n2)n[nH]1 75140342 JDXCLDJNJMIOCP-UHFFFAOYSA-N 233.275 1.646 0 40 BDAB OCCCNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 110515379 DNPQQQFJJGOMLN-LPEHRKFASA-N 228.361 1.022 0 40 BDAB CCN[C@@](C)(C(=O)O)c1cccc(F)c1 37181650 AQXZYEZQBSSRQJ-LLVKDONJSA-N 211.236 1.735 0 40 BDAB CCCOc1cc(OC)ccc1C(N)=O 33433137 VAHBMCJJIPMYGL-UHFFFAOYSA-N 209.245 1.583 0 40 BDAB Cc1cc(=O)c2c(O)n(-c3ccccc3)[nH]c-2n1 1505840759 ZOUUXYZEAIABBS-UHFFFAOYSA-N 241.250 1.679 0 40 BDAB COC(=O)[C@H]1Nc2ccccc2C1(C)C 3847655 ZVVLUZYFSYMXPV-SNVBAGLBSA-N 205.257 1.931 0 40 BDAB biogenic C[C@H](NC[C@H]1CC[C@@H](CO)O1)[C@@H]1C[C@H]1C1CC1 527710446 BQVBZPJVKGBAAB-SWTDPAGASA-N 239.359 1.551 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@@H]1CC=CCC1 77642746 GBKVXLNHTLKVPH-VHSXEESVSA-N 212.293 1.165 0 40 BDAB NC[C@@H](N)c1ccc(OC(F)(F)F)cc1 35677029 HSMPCGOCWQZZEB-MRVPVSSYSA-N 220.194 1.544 0 40 BDAB Cc1cnc(N2CCNC[C@@H]2C)nc1Cl 72203383 WARAGHFHVBJBJC-QMMMGPOBSA-N 226.711 1.237 0 40 BDAB CC[C@H](N)COCc1ccc(OC)cc1 74530237 NAQNFYAVFFCPBL-NSHDSACASA-N 209.289 1.949 0 40 BDAB O=C(C1CC1)N1CCCN(Cc2cc[nH]c2)CC1 188701416 XTDRLHHUTBNLIZ-UHFFFAOYSA-N 247.342 1.459 0 40 BDAB COC(=O)c1ccccc1N1CCOCC1 34552912 VEWHGJCMQIPDKI-UHFFFAOYSA-N 221.256 1.310 0 40 BDAB O=C(c1ccc(F)cc1)[C@@H](F)c1nc[nH]n1 79885519 SKVWYHLOUYDQDJ-MRVPVSSYSA-N 223.182 1.837 0 40 BDAB COCCc1ccc(OCC(C)=O)cc1 35184756 IPXLSOMKQNTBRC-UHFFFAOYSA-N 208.257 1.843 0 40 BDAB CN1CCC(c2cncc(N3CCCC3)n2)CC1 72386405 PTMVHDQSYSEGCY-UHFFFAOYSA-N 246.358 1.886 0 40 BDAB CCCCCCC(=O)N1CCNC[C@@H]1C 71978927 VRJPHHQKVHZCRV-NSHDSACASA-N 212.337 1.777 0 40 BDAB C[C@H](Sc1ccccn1)C(=O)N(C)C 32741563 BTYFWUCCSCJOGL-QMMMGPOBSA-N 210.302 1.650 0 40 BDAB OC[C@H]1CCCC[C@H]1NCCCn1ccnc1 125248260 UYDBXBKOFUFCJW-CHWSQXEVSA-N 237.347 1.414 0 40 BDAB C[C@@H](c1ccccn1)N(C)C1CCNCC1 72203884 QDRDELKPSKFSBU-NSHDSACASA-N 219.332 1.826 0 40 BDAB CS(=O)(=O)C1(Br)CCC1 217750773 KPFWAKFHRJXGRO-UHFFFAOYSA-N 213.096 1.306 0 40 BDAB CS(=O)(=O)C[C@@H](C(N)=S)C1CCCC1 217761706 VFEJKZJBPCDQJX-MRVPVSSYSA-N 235.374 1.124 0 40 BDAB Fc1ccccc1OC[C@H]1CNCCO1 70649718 JMYJHEGHEKRAIB-SECBINFHSA-N 211.236 1.193 0 40 BDAB CNC(=O)c1cnn(-c2ccccc2)c1 70192962 HCYCFPPZBOTIOV-UHFFFAOYSA-N 201.229 1.232 0 40 BDAB O=c1[nH]c2ccccc2n1Cc1cccnc1 41245488 OKYFECACYVXJAW-UHFFFAOYSA-N 225.251 1.773 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@H]2N)cc1 82378578 SQPBLMCZKBMQOF-NWDGAFQWSA-N 206.289 1.052 0 40 BDAB CC(C)CNc1ccc(N)cc1C(N)=O 41046124 KNHZINRSHFMZBH-UHFFFAOYSA-N 207.277 1.436 0 40 BDAB CC1=CCC[C@@H](C)[C@H]1CN1CCNC(=O)CC1 191065622 AWZQQFPZPBDSLH-OLZOCXBDSA-N 236.359 1.801 0 40 BDAB O=C(NCc1ccoc1)NC[C@H]1CCCO1 42867946 WVMZIPKWNKVRMM-SNVBAGLBSA-N 224.260 1.258 0 40 BDAB CCOc1cccc([C@](C)(NC)C(=O)O)c1 85395068 ZYEKAIKWJMHQNV-LBPRGKRZSA-N 223.272 1.605 0 40 BDAB Cc1cc(Br)cn2c(N)cnc12 82693533 ULVASIVRWSYFKH-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB N[C@H](c1ccccc1)c1n[nH]c(C2CC2)n1 41058753 FERFRUNSZLTPKH-SNVBAGLBSA-N 214.272 1.730 0 40 BDAB CC(=O)c1ccc(N2CCOCC2=O)cc1C 199776793 UTOAWJRBVBRVOB-UHFFFAOYSA-N 233.267 1.561 0 40 BDAB O=C1NCCC[C@@H]1Nc1nc2ccccc2s1 49491374 QVZLEZIGJCDLLD-VIFPVBQESA-N 247.323 1.987 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2cccs2)O1 85394926 ZLFREXCVVVWOMR-XNCJUZBTSA-N 212.226 1.437 0 40 BDAB N=C(N)[C@@H]1CCCN1Cc1ccccc1 226076997 RFROCSPAIRUOLD-NSHDSACASA-N 203.289 1.587 0 40 BDAB Cc1cc([C@@H]2CCNC(=O)C2)ccc1N 199778443 ADMBHKGBXPCZGR-SNVBAGLBSA-N 204.273 1.571 0 40 BDAB COc1ccccc1C[C@H]1CNCCO1 83986644 OCETYPNJHFHINV-NSHDSACASA-N 207.273 1.226 0 40 BDAB C[C@H]1C[C@H](NC(=O)NCC(F)F)CS1 334728297 ZNDQFDCZTUWKGD-WDSKDSINSA-N 224.276 1.445 0 40 BDAB CO[C@H]1CN(CCC(C)C)C[C@@H]1C(=O)O 229756197 WTYCKEDMVMFJST-UWVGGRQHSA-N 215.293 1.064 0 40 BDAB CN1CCN(Cc2cc(F)ccc2C=O)CC1 95738677 SQJOPWNMDCGMLH-UHFFFAOYSA-N 236.290 1.386 0 40 BDAB O=C1COc2nc(C(F)(F)F)ccc21 95761773 IIHNLSZJYWGRFE-UHFFFAOYSA-N 203.119 1.676 0 40 BDAB Cc1cc(C(=O)O)n(-c2ccncc2)n1 98213723 FXWPXGZJURZKGC-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CC(C)(CC(N)=O)NC(=O)[C@@H]1CC=CCC1 97374616 VEBHFUBRLUNWQH-SECBINFHSA-N 224.304 1.113 0 40 BDAB O=C1N(c2ccccc2)[C@H](C2CC2)NC12CC2 335222174 XLSZKPYHKDNZLU-GFCCVEGCSA-N 228.295 1.892 0 40 BDAB CCOC(=O)c1cc2nc(C)ccn2n1 232308126 IAVLOSRHPFYTAH-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB O=C(O)c1nnn2c1CO[C@@H](c1ccccc1)C2 98211124 BVUBLUDRHKHQPN-SNVBAGLBSA-N 245.238 1.248 0 40 BDAB COc1ccc(-c2nnc3n2CCCN3)cc1 98214179 LEVXBKGJGLOLFD-UHFFFAOYSA-N 230.271 1.769 0 40 BDAB C[C@H](CO)N[C@H]1CSCCc2ccccc21 95420765 OTHBWZCSLCVBSI-MFKMUULPSA-N 237.368 1.987 0 40 BDAB CN(C)c1cccc(CN2CCC(CN)CC2)c1 96523629 DMCWLLGHZNCIFC-UHFFFAOYSA-N 247.386 1.923 0 40 BDAB C[C@@H](N)CN1CCCC[C@H]1c1cccnc1 242701702 WKYAMPGIQNSEHE-YPMHNXCESA-N 219.332 1.956 0 40 BDAB C[C@H]1CN(c2ncc(F)cn2)C[C@H](C)O1 253472326 LJOAJJLCCZJFRA-YUMQZZPRSA-N 211.240 1.229 0 40 BDAB C[C@@H](N)c1ccc(-c2cccnc2)nc1O 253536634 ZFTKRKRRTAGGAK-MRVPVSSYSA-N 215.256 1.869 0 40 BDAB CCn1ncc(CNCc2ccn(C)n2)c1F 256052656 OEHWVTLWEDDUIX-UHFFFAOYSA-N 237.282 1.065 0 40 BDAB CC1(C)[C@@]2(CF)CC[C@@]1(C(=O)O)CC2=O 252495820 PBSKUBCAICZGGU-WDEREUQCSA-N 214.236 1.806 0 40 BDAB OCc1nn(CC(F)F)cc1Br 685936014 ABPPSFMOBSLLMC-UHFFFAOYSA-N 241.035 1.403 0 40 BDAB CN(Cc1ccccc1F)C(=O)[C@H]1CCNC1 62112934 XNWJJXXQMSVIPK-JTQLQIEISA-N 236.290 1.394 0 40 BDAB Fc1ccc2c(c1)C1(CCNCC1)OCC2 96028307 ZGSFHOKUIGRIKJ-UHFFFAOYSA-N 221.275 1.977 0 40 BDAB N[C@H]1CC[C@H](Nc2ccc(Cl)nn2)CC1 100178560 VWKHQLGXGDQVBJ-OCAPTIKFSA-N 226.711 1.812 0 40 BDAB CCOC(=O)C1CCC2(CC1)CC(O)C2 616567882 CRVLIEKPATZYJM-UHFFFAOYSA-N 212.289 1.881 0 40 BDAB CCCC[C@@H](NCC1(C)COC1)C(=O)O 232999206 UCHADZHKJLDIDA-SECBINFHSA-N 215.293 1.256 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@@H](CCN)C1 15446209 HRNKSMLMHBPKNE-JTQLQIEISA-N 212.337 1.620 0 40 BDAB O=C(O)C(=O)/C=C/C=C\c1ccccc1 17160305 HXBHTZSDWPPLKO-MVTUOISNSA-N 202.209 1.910 0 40 BDAB CC[C@](N)(C(=O)O)c1cccc(Cl)c1 19424998 PSTBLRIBNXXEBS-SNVBAGLBSA-N 213.664 1.989 0 40 BDAB biogenic,in-vitro CCn1ccc(CSCCC(=O)O)n1 12398842 VLTFKWSSDAJHCN-UHFFFAOYSA-N 214.290 1.611 0 40 BDAB COCCn1c(CCCO)nc2ccccc21 12546501 RRVPJKMSXYBUGU-UHFFFAOYSA-N 234.299 1.608 0 40 BDAB Cc1cccc(CSc2nnnn2C)c1 13881078 IDUNXQUZMKWUPM-UHFFFAOYSA-N 220.301 1.811 0 40 BDAB CCOc1ccc([C@@H](C(=O)O)N(C)C)cc1 16851992 MIYRWVQNBMODGD-NSHDSACASA-N 223.272 1.773 0 40 BDAB CCN1CC[C@]2(C)[C@H]1CCCCC(=O)N2C 19695466 OMNXGBHHTILVQO-DGCLKSJQSA-N 224.348 1.872 0 40 BDAB Cn1nc(C2CCNCC2)c2cccnc21 19686104 JZVFOWRKQWZNFC-UHFFFAOYSA-N 216.288 1.435 0 40 BDAB CN1C(=O)N=C(N)[C@@]1(C)Cc1ccccc1 6932890 HLZOAEKEPUTRLZ-GFCCVEGCSA-N 217.272 1.410 0 40 BDAB Cc1ccc(C)c(OCCN2CCN(C)CC2)c1 22942799 LDICLFCKIDUYGS-UHFFFAOYSA-N 248.370 1.930 0 40 BDAB COc1cc(N)ccc1OCC(F)F 50505159 SNQARIWSMPEERA-UHFFFAOYSA-N 203.188 1.921 0 40 BDAB c1ccc(CN2CCOC[C@H]3CNCC[C@H]32)cc1 952986106 HSZFXCXOHYWGQJ-HUUCEWRRSA-N 246.354 1.497 0 40 BDAB COc1ccc(C(CC(=O)O)CC(=O)O)cc1 50928 LJLKATTUJLTMDE-UHFFFAOYSA-N 238.239 1.728 0 40 BDAB biogenic O=C(CC1CCCC1)NCCCn1cccn1 40504448 MCNCSDJXUFSWCK-UHFFFAOYSA-N 235.331 1.970 0 40 BDAB C[C@H]1COCCN1C(=O)CCc1cccs1 40669233 ITFUAPIJKHUONJ-JTQLQIEISA-N 239.340 1.928 0 40 BDAB CCN1CCC[C@H]1Cn1nc(C)cc1C 75604489 LNTDBMGBLKIJPB-LBPRGKRZSA-N 207.321 1.984 0 40 BDAB C[n+]1ccccc1COc1ccc(C(N)=O)cc1 387350 ZPIVSGMPWZYQMP-UHFFFAOYSA-O 243.286 1.189 0 40 BDAB COc1ccc(Cc2cc(C)n[nH]c2=O)cc1 1043154 JCCZZVFZJYCPGD-UHFFFAOYSA-N 230.267 1.678 0 40 BDAB NC[C@@H](Cc1cccc(Cl)c1)C(=O)O 11979179 QRHHAFBBXIODHQ-MRVPVSSYSA-N 213.664 1.542 0 40 BDAB in-vitro CC(=O)N(CC(=O)OCc1ccccc1)C(C)=O 1707373 UJSDZJFRWQWYSB-UHFFFAOYSA-N 249.266 1.125 0 40 BDAB COC1=NS(=O)(=O)[C@@H]2CCCCCC[C@H]2O1 1711395 DKRNKMDTXCDBQE-RKDXNWHRSA-N 247.316 1.440 0 40 BDAB O=C(Nc1nnc(-c2ccncc2)o1)C1CC1 4107493 YPKNCTKIBWPWHL-UHFFFAOYSA-N 230.227 1.480 0 40 BDAB COc1ccc(N2C(=O)C=CC2=O)cc1Cl 426197 XLCYQOVWGQZQRE-UHFFFAOYSA-N 237.642 1.778 0 40 BDAB C[C@H](NC(=O)C(C)(C)C)C(=O)NC1CCCC1 32902508 VPSOCSXANUZYGQ-VIFPVBQESA-N 240.347 1.596 0 40 BDAB C[C@@H](C(=O)N(C)C)N(C)Cc1ccco1 41392483 KRYRVMJNAGHZCG-VIFPVBQESA-N 210.277 1.188 0 40 BDAB Cc1nnc([C@@H](C)N(C)C[C@@H]2CCCO2)o1 76296782 DDMUMKDOUKUFEG-SCZZXKLOSA-N 225.292 1.550 0 40 BDAB COC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 26895816 LSDITFBEJIMPKY-NSHDSACASA-N 223.272 1.052 0 40 BDAB COc1ccc(C(=O)[C@H](C)S(C)(=O)=O)cc1 54929955 NGNOKKTZZZXXSD-QMMMGPOBSA-N 242.296 1.311 0 40 BDAB Nc1cc(=O)[nH]c(=S)n1-c1ccccc1 994187 QVQJHSJTBJOIPP-UHFFFAOYSA-N 219.269 1.477 0 40 BDAB COc1ccccc1C[C@H](N)CC(=O)O 57938916 VCMUHLQFCYAAOY-VIFPVBQESA-N 209.245 1.040 0 40 BDAB O=C(OCC1CCNCC1)c1ccccc1 42769428 ULIHZHNBRGICJW-UHFFFAOYSA-N 219.284 1.843 0 40 BDAB in-vitro COC(=O)c1ccccc1O[C@@H]1CCNC1 42775640 FGPWIMFJOVNOGZ-SECBINFHSA-N 221.256 1.214 0 40 BDAB Nc1ccc(-c2nnnn2C2CC2)cc1 12505864 CBCHVBDISUGGOQ-UHFFFAOYSA-N 201.233 1.257 0 40 BDAB in-vitro O=C(O)C1=C[C@H]2C[C@H]1[C@H]1C[C@H](C(=O)O)C[C@@H]21 104145974 LQAQTVXMFLCODV-DFTQBPQZSA-N 222.240 1.374 0 40 BDAB CCC(CC)NC(=O)CN1CCSCC1 47988654 IJAILPWPEATRAA-UHFFFAOYSA-N 230.377 1.340 0 40 BDAB CCOC(=O)CSc1snnc1C 1385555 ZBEVSNMDCLTIBE-UHFFFAOYSA-N 218.303 1.502 0 40 BDAB O=C1NC(=O)C2(N1)C1CC3CC(C1)CC2C3 1728295 OKAFCCHYJZELHA-UHFFFAOYSA-N 220.272 1.021 0 40 BDAB O=C(NC[C@H]1CCCNC1)c1ccco1 44315744 FMKYQXVXHHZPRM-VIFPVBQESA-N 208.261 1.009 0 40 BDAB Cc1ccccc1NC(=O)CC(N)=S 3326514 SPQNSBBQRWSTPR-UHFFFAOYSA-N 208.286 1.610 0 40 BDAB in-vitro CC(C)(C)c1nnc(CN2CCC[C@H](O)C2)o1 27224104 BWSGLJXTQKOYLM-VIFPVBQESA-N 239.319 1.324 0 40 BDAB CC[C@@H](C)NC(=O)c1ccnc(-n2ccnc2)c1 48297669 AXNFBXOCCFPSPZ-SNVBAGLBSA-N 244.298 1.796 0 40 BDAB CCCCCCS(=O)(=O)CCCCN 58251599 CPRKASKIKNFFJK-UHFFFAOYSA-N 221.366 1.720 0 40 BDAB Cc1cc(CN(C)C(=O)c2cc(C)on2)no1 44916584 MUVQUSSFWSDXGS-UHFFFAOYSA-N 235.243 1.552 0 40 BDAB C=CC(=O)Nc1ccc(C(=O)OC)cc1 36334390 CNPNNRAUICQKRT-UHFFFAOYSA-N 205.213 1.598 0 40 BDAB COc1ccc(OC)c2sc(NN)nc12 2455678 NGCXFFALBLQRCN-UHFFFAOYSA-N 225.273 1.599 0 40 BDAB O=C(O)CCCCC(=O)NC[C@@H]1CCCOC1 38043535 GEFHVOUMKPCBBE-JTQLQIEISA-N 243.303 1.174 0 40 BDAB COc1ncccc1NC(=O)NC1CC1 48415276 BNWOHCBGLLWURI-UHFFFAOYSA-N 207.233 1.374 0 40 BDAB O=C(C1CCNCC1)N1CCc2ccccc21 16941876 UYBZXBRGQLFCDC-UHFFFAOYSA-N 230.311 1.575 0 40 BDAB in-vitro CN(C)S(=O)(=O)N(C)Cc1ccc(F)cc1 69417176 QGBCFZCWAZYCIP-UHFFFAOYSA-N 246.307 1.064 0 40 BDAB CO[C@@H](CN)c1ccc2c(c1)OCCO2 4126789 JHNPINNCWRZNEN-NSHDSACASA-N 209.245 1.104 0 40 BDAB COc1cc(C=O)ccc1OCC(=O)NC1CC1 6128290 DDPGDVZCBZPPBJ-UHFFFAOYSA-N 249.266 1.165 0 40 BDAB COc1ccc(NC(=O)[C@H]2C[C@@H]2C)cn1 17296602 RKRNVYQFCSFNGN-CBAPKCEASA-N 206.245 1.685 0 40 BDAB CN(CCCC(=O)O)C(=O)C[C@H]1CCCCO1 82247369 LKRLYDLASOYCCB-SNVBAGLBSA-N 243.303 1.269 0 40 BDAB Nc1nc2nc(-c3ccccc3)cc(O)n2n1 17744457 PGSAMWLNUMIUFK-UHFFFAOYSA-N 227.227 1.079 0 40 BDAB Sc1nnc(-c2ccn[nH]2)n1C1CC1 6829978 RQZUWRZLUFKAQV-UHFFFAOYSA-N 207.262 1.292 0 40 BDAB O=C(N[C@@H]1CCSC1=O)C1CCCCC1 5897172 JKQDJCUXWWIOCI-SECBINFHSA-N 227.329 1.715 0 40 BDAB CCCCCCN1C(=O)CC(=O)NC1=O 7260937 AQXYVKZAUFRWSQ-UHFFFAOYSA-N 212.249 1.035 0 40 BDAB FC(F)(F)c1nc([C@H]2CCCCN2)no1 19686628 OKEPUQISVKVXHR-RXMQYKEDSA-N 221.182 1.903 0 40 BDAB CNC(=O)NC(=O)CNc1cc(C)ccc1C 9379274 PLRFDMLXSPEVJU-UHFFFAOYSA-N 235.287 1.171 0 40 BDAB Cc1cc(Br)c(=O)n(C)c1 71517615 MQPKNOVIIQDNIU-UHFFFAOYSA-N 202.051 1.456 0 40 BDAB COCCNC(=O)c1ccc(O)c(Cl)c1 19837149 MXWLUHBSOSTGBU-UHFFFAOYSA-N 229.663 1.422 0 40 BDAB in-vitro COC(=O)c1ccc(O)c(Br)n1 19911429 GAVHSGPZDJCNDR-UHFFFAOYSA-N 232.033 1.336 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)C1CCCC1 95970249 NTAJUWOCSXOETM-LBPRGKRZSA-N 227.304 1.936 0 40 BDAB Cc1cccnc1NC(=S)NC(=O)C(C)C 21596346 AYHAESZFQZMUJC-UHFFFAOYSA-N 237.328 1.859 0 40 BDAB CCC(CC)(CCO)CNC(=O)[C@H]1C[C@H]1C 89943008 MEQUMLCUFXHFEF-MNOVXSKESA-N 227.348 1.947 0 40 BDAB COC[C@H](C)OC(=O)Cc1cccc(N)c1 20154993 LCLUAZMWPVDPOC-VIFPVBQESA-N 223.272 1.389 0 40 BDAB O=C(O)[C@H]1CCN(C(=O)CCC2CCCC2)C1 62117189 PYUGZTCHSVZKHR-NSHDSACASA-N 239.315 1.890 0 40 BDAB COc1ccccc1CN[C@H](C)C(=O)O 35388458 ADQKZNUUYYDVEN-MRVPVSSYSA-N 209.245 1.258 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ccc[nH]c1=O 72212341 XMKGLKLRCITCLX-NSHDSACASA-N 220.272 1.448 0 40 BDAB CC(=O)N1CCCC[C@H]1c1cnccn1 72187507 LUQFFNNOWIFEEW-NSHDSACASA-N 205.261 1.550 0 40 BDAB Cc1ccccc1-n1nncc1C(=O)O 36917461 KYTPDKUCJOQXNH-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB Cc1nc(-c2cccnc2)cc([C@H]2CCNC2)n1 72386809 QQDDPCRBETWWEY-LBPRGKRZSA-N 240.310 1.924 0 40 BDAB O=C(O)C1=CCCN(C(=O)C2CCCC2)C1 72226957 GKUFWENXVFJANV-UHFFFAOYSA-N 223.272 1.420 0 40 BDAB OCCc1ccc(OCCN2CCCC2)cc1 44379677 BPMBORRMSRGARL-UHFFFAOYSA-N 235.327 1.696 0 40 BDAB CC(=O)c1ccc(O[C@H]2CCNC2)cc1 42775802 MZKBJQCETAMREV-LBPRGKRZSA-N 205.257 1.630 0 40 BDAB OCc1cncn1Cc1cc(F)ccc1F 85215863 OQJKUBBMHHJACL-UHFFFAOYSA-N 224.210 1.702 0 40 BDAB Cn1nc(COc2ccccc2)cc1N 41211670 YIPLRMZJZGFFCP-UHFFFAOYSA-N 203.245 1.581 0 40 BDAB CCCNC(=O)COc1nn(C)c2ccccc12 226754995 WWIYNDPTASCMPY-UHFFFAOYSA-N 247.298 1.478 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1ccc(Cl)s1 224306363 KTPHIOKSFDKSOH-RITPCOANSA-N 231.704 1.789 0 40 BDAB COc1cccc(-c2noc(C3CNC3)n2)c1 92699225 GSCQDOIIESSZJJ-UHFFFAOYSA-N 231.255 1.432 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C(=O)C[C@@H]2C1 95707329 PEVWOQYGKPDJEW-RKDXNWHRSA-N 225.288 1.832 0 40 BDAB C[C@H]([C@H](N)c1cccc(F)c1)S(C)(=O)=O 96524788 JBWUTPYLRAAHBX-XCBNKYQSSA-N 231.292 1.259 0 40 BDAB CNC(=O)c1cccc(C(=O)OCCCF)c1 96442480 SMPSZJBGVDZXJU-UHFFFAOYSA-N 239.246 1.563 0 40 BDAB COC(=O)[C@@H](N)C12CC(C(F)(F)F)(C1)C2 253180255 CYFICQAEQCFIQB-LDXLETFUSA-N 223.194 1.219 0 40 BDAB NC(=O)C1CC(N[C@@H]2CCCC3(CC3)C2)C1 723561550 GBZHTXLKHWCJQV-HSOILSAZSA-N 222.332 1.563 0 40 BDAB CN(C)c1ccnc(O[C@@H]2CCSC2)n1 585650803 FQHIIRVQVIAOSF-MRVPVSSYSA-N 225.317 1.427 0 40 BDAB C[C@H](NCc1cnn[nH]1)[C@@H]1C[C@H]1C1CC1 585123186 APIWLXLGOJELST-SWPVVBRQSA-N 206.293 1.329 0 40 BDAB CC[C@H](C)NC(=O)CCn1nc(C)cc1C 69370942 OTBJJRSUESAEPQ-VIFPVBQESA-N 223.320 1.805 0 40 BDAB Cc1c(C(=O)O)sc2nnsc12 96191109 RZUYQQJQGVNSGI-UHFFFAOYSA-N 200.244 1.759 0 40 BDAB CN1CCC(NC(=O)c2cncc(F)c2)CC1 164524592 KMILKNSWUINSAE-UHFFFAOYSA-N 237.278 1.045 0 40 BDAB CCCC[C@H](C(=O)OC)N1C[C@H](O)C(C)(C)C1 388232256 SEMILKGADUGKNI-MNOVXSKESA-N 243.347 1.421 0 40 BDAB O=C(c1ccco1)N1C[C@@H]2CN(C3CC3)C[C@@H]2C1 585383065 ZMTPMOQBWMLNRH-PHIMTYICSA-N 246.310 1.446 0 40 BDAB CC[C@@H](NC[C@@H](C)CN1CCOCC1)C(C)C 95422878 SOWNJVOVVPZNRA-ZIAGYGMSSA-N 242.407 1.979 0 40 BDAB C[C@@H](O)C[C@@H](C)NC(=O)c1cc(F)cc(F)c1 96008261 BQVUTZLNKCSKIU-HTQZYQBOSA-N 243.253 1.854 0 40 BDAB O=c1[nH]c(C2CCNCC2)cc2ncccc12 19345437 UWVXGUKDAXGDPX-UHFFFAOYSA-N 229.283 1.390 0 40 BDAB COC(=O)c1cc2c(C)n[nH]c2cc1F 143700067 RJOLBIDETVZLGH-UHFFFAOYSA-N 208.192 1.797 0 40 BDAB CCCC(=O)NC(=S)NCc1ccccc1 5614645 VZFXHOIDYDPZRP-UHFFFAOYSA-N 236.340 1.977 0 40 BDAB Cc1cccc(OC[C@@H]2CNCCO2)c1 11587387 URNKPKSMPXZPEE-LBPRGKRZSA-N 207.273 1.362 0 40 BDAB O=C(O)[C@H]1CCCN([C@@H]2CCSC2)C1 16941872 UMHBBQYDQQXQMQ-DTWKUNHWSA-N 215.318 1.289 0 40 BDAB CNCC(=O)Nc1cccc(Br)c1 19406392 JXHCOVAMVFGQPX-UHFFFAOYSA-N 243.104 1.607 0 40 BDAB NCCCNc1ccnc2ccccc12 19721387 CYDKFQOINLSDGY-UHFFFAOYSA-N 201.273 1.996 0 40 BDAB [O-][n+]1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1 162334 XFBYAXNMWATQGT-UHFFFAOYSA-N 239.238 1.167 0 40 BDAB CCONC(=O)c1c(C)nsc1NC 30603842 WOBODXOZGDIBAS-UHFFFAOYSA-N 215.278 1.175 0 40 BDAB COc1cccc(CN2CCC[C@H]2C(N)=O)c1 302751521 WNYBDKQLYNIROD-LBPRGKRZSA-N 234.299 1.145 0 40 BDAB O=C(NCCc1ccsc1)[C@H]1CCCO1 40074346 QMHDBUWKDZOFGN-SNVBAGLBSA-N 225.313 1.586 0 40 BDAB COc1ccc(OCCN(C)C(=O)C2CC2)cc1 40461205 LMASNFUNJGEPEQ-UHFFFAOYSA-N 249.310 1.942 0 40 BDAB O=C(NC1=NCCS1)Nc1ccccc1 258037 OMBKPYVPESRSDE-UHFFFAOYSA-N 221.285 1.911 0 40 BDAB Cc1nc(-c2ccc(N)cc2)cc(=O)[nH]1 32627302 HUALXPGBEZSXNZ-UHFFFAOYSA-N 201.229 1.328 0 40 BDAB in-vitro CC(=O)N(C)c1nnc(-c2cnc(C)cn2)s1 1348889 NRYUMDUNFVOOAF-UHFFFAOYSA-N 249.299 1.286 0 40 BDAB O=C(O)c1ccc(-c2ccncn2)cc1 1437389 GDGFTEGUDDPSIT-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB O=C(CCN1CC1)NCCc1ccccc1 1614947 ULBUETRXKYIWHF-UHFFFAOYSA-N 218.300 1.051 0 40 BDAB C[C@@H]1CCCC[C@H]1N(C)CCC(=O)NC(N)=O 32777672 ZHAZFLOPOPVTSD-NXEZZACHSA-N 241.335 1.082 0 40 BDAB CN[C@H](C(=O)O)[C@@H](C)OCc1ccccc1 2389804 QIBXPQVJECBKPY-KOLCDFICSA-N 223.272 1.264 0 40 BDAB c1ccc2c(c1)CCN2[C@H]1CCCNC1 37246796 AWKUYUQUENNUOA-LBPRGKRZSA-N 202.301 1.801 0 40 BDAB CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)O 545098 VLRYCPMUJPANPV-VIFPVBQESA-N 228.292 1.337 0 40 BDAB c1cc2c(cc1[C@@H]1CCCNC1)OCCO2 57500379 HTYFDMZIIBITQA-LLVKDONJSA-N 219.284 1.925 0 40 BDAB CC1(C)[C@@H](C(=O)NCc2cccnc2)[C@H]1C(=O)O 61721231 WKUDJIBRRJAJEL-ZJUUUORDSA-N 248.282 1.055 0 40 BDAB COC(=O)/C1=C\CCCCC(=O)[C@@H]1C(=O)OC 104098348 DJRWOECTOCFORD-BJPMOSCESA-N 240.255 1.018 0 40 BDAB CCc1ccsc1C(=O)N1CC[C@@H](O)C1 61706554 PMHSVJMEPHLGCD-SECBINFHSA-N 225.313 1.517 0 40 BDAB Cc1cc(=O)[nH]c2c1cnn2CC(C)C 12505313 KOYQVHXLLWYDOE-UHFFFAOYSA-N 205.261 1.689 0 40 BDAB O=C(C1CC1)N1CCO[C@@H](c2ccccc2)C1 24012941 WUDKZKPPVWXOAR-CYBMUJFWSA-N 231.295 1.997 0 40 BDAB CNC(=O)c1ccc(N)c(Oc2cccnc2)c1 103958399 BTFTUDSDOWJFEL-UHFFFAOYSA-N 243.266 1.816 0 40 BDAB O=C(Nc1nccs1)C1CCOCC1 24635342 PKJYKHSEYAEPIO-UHFFFAOYSA-N 212.274 1.508 0 40 BDAB C=CC(=O)NCc1cccc(C(=O)O)c1 37716672 IEAGACDOIBFHSA-UHFFFAOYSA-N 205.213 1.187 0 40 BDAB COC(=O)c1cnn2cc(Cl)ccc12 44185259 KYHPSYGRGQSRPK-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB in-vitro C[C@H](c1ccc(F)c(F)c1)[S@@](=O)CCO 97046672 NOHUOIMEPOHISK-KWKYVRJSSA-N 234.267 1.767 0 40 BDAB O=C1NCCC[C@@H]1NCc1ccccc1 44831713 SOCKNRAACONBPT-NSHDSACASA-N 204.273 1.055 0 40 BDAB CNC(=O)C[C@@H](NC(C)=O)c1cccs1 11151283 GGLNOTGVRQVECB-MRVPVSSYSA-N 226.301 1.061 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1cccc(C)c1 11410321 OPICOTXUFFKGPO-SNVBAGLBSA-N 234.299 1.249 0 40 BDAB Cc1ccc(F)cc1C(=O)N1CC[C@@H](CN)C1 62666786 GHFXIMGSKUPNMZ-JTQLQIEISA-N 236.290 1.555 0 40 BDAB Cc1ccc(F)c2c(N)c(C(=O)O)cnc12 64874833 GAGKNBIYFAEPAQ-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB O[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1 69538757 WFXUDSVKJGWODL-LURJTMIESA-N 233.193 1.066 0 40 BDAB CC(C)(C)CNC[C@H]1CN(C2CC2)CCO1 69628575 AXGWLMAVYNIQNM-LBPRGKRZSA-N 226.364 1.485 0 40 BDAB COC(=O)CSC(=S)N1CCC(C)CC1 4205881 JKUFVJOSSOHWAQ-UHFFFAOYSA-N 247.385 1.909 0 40 BDAB C[C@H](Sc1ncnc2sccc12)C(N)=O 6115491 WIXDUNBPZZSEBF-YFKPBYRVSA-N 239.325 1.657 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1cccc(OC)c1 8699283 YFQZRSSPZDVWSK-NWDGAFQWSA-N 235.283 1.171 0 40 BDAB COC(=O)[C@@H](C)NC(=O)Nc1ccc(F)cc1 5428636 SPHCGYKNVDCMPV-SSDOTTSWSA-N 240.234 1.509 0 40 BDAB CCn1nc(C)c(C(=O)O)c1-c1ccncc1 20444163 YBBWCGDKRIXELQ-UHFFFAOYSA-N 231.255 1.972 0 40 BDAB Cc1ccc(NC(=O)Nc2nc[nH]n2)cc1 5600497 WOFTUPXHBCJHFH-UHFFFAOYSA-N 217.232 1.757 0 40 BDAB Cc1ccc2c(c1)nc(C(=O)O)n2CCO 4943937 XKPZZKQFIIQUJK-UHFFFAOYSA-N 220.228 1.035 0 40 BDAB in-vitro C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCNC1 19409880 NCQGMKPOEJHWRJ-AAEUAGOBSA-N 244.338 1.964 0 40 BDAB Cn1ccc(CN[C@@H](CO)Cc2ccccc2)c1 91008862 JNVFFIUKSJTAKX-OAHLLOKOSA-N 244.338 1.718 0 40 BDAB CN(CC1CCC1)C1(C(N)=O)CCCC1 93213218 RQHSGKQFLJFKHW-UHFFFAOYSA-N 210.321 1.516 0 40 BDAB C[C@@H]1CCc2onc(C(=O)NC3CC3)c2C1 20572075 BJTPCQRRKHCDEO-SSDOTTSWSA-N 220.272 1.692 0 40 BDAB COC(=O)C[C@@H]1CN(CC=C(C)C)CCO1 84671227 WCDGZNPVBJWDKK-LLVKDONJSA-N 227.304 1.217 0 40 BDAB C[C@@](N)(CO)Cc1ccccc1Br 1536019579 TYLODEWLLWSCOQ-JTQLQIEISA-N 244.132 1.701 0 40 BDAB CCn1ncc(CNC(=O)[C@@H]2CCCO2)c1C 28575121 MEVKYRGDNXOEHL-NSHDSACASA-N 237.303 1.007 0 40 BDAB COc1ccc2c(c1)OCC[C@@]21COCCN1 306145848 SJFGPMLWQKBOHC-CYBMUJFWSA-N 235.283 1.293 0 40 BDAB Cc1cc(C(=O)N2CCCC2)nc(Cl)n1 72209258 YHARNZANZMPTDF-UHFFFAOYSA-N 225.679 1.674 0 40 BDAB C[C@@H](N[C@H](c1ccccc1)C1CCC1)C(N)=O 78516447 RGYMAUIWAGBNCR-ZWNOBZJWSA-N 232.327 1.991 0 40 BDAB CN(C(=O)Cn1cncn1)C1CCCCCC1 32857960 RJPKBOAZGVQVRS-UHFFFAOYSA-N 236.319 1.459 0 40 BDAB c1cnc(C[C@H]2CCN(c3cnccn3)C2)cn1 72381652 ZLGFOHIDOBGRBN-LLVKDONJSA-N 241.298 1.336 0 40 BDAB Cc1nc(C(=O)O)cc(C2CCN(C)CC2)n1 72344039 TUZFFVCGAVDFQR-UHFFFAOYSA-N 235.287 1.292 0 40 BDAB OCC12CC(CN1Cc1ccccc1)C2 34455427 BMVOOFXVTIMQIB-UHFFFAOYSA-N 203.285 1.643 0 40 BDAB c1ccc(CN2CCO[C@H]3COC[C@@H]32)cc1 219476301 TWKCBRNWMOQQNX-STQMWFEESA-N 219.284 1.286 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)OC[C@@H]2C)o1 45444948 PRZXELGGUYUWHV-WPRPVWTQSA-N 223.272 1.837 0 40 BDAB CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)C1CC1 89917399 RLKQOPWXOVTMEQ-AEJSXWLSSA-N 209.289 1.326 0 40 BDAB O=C(c1nnc2ccccc2n1)N1CCCC1 46088197 BWCVZUYJJAIPDP-UHFFFAOYSA-N 228.255 1.261 0 40 BDAB CN1c2ccc(F)cc2[C@@H]2CNCC[C@@H]21 82319264 UWEQUPNHIPSMET-JQWIXIFHSA-N 206.264 1.721 0 40 BDAB NC(=S)CS(=O)(=O)c1ccccc1Cl 44960002 JREIGMDAPLCMAE-UHFFFAOYSA-N 249.744 1.400 0 40 BDAB COC(OC)c1cnc2ccncc2c1 85395443 QHEGYTZIGYYCPM-UHFFFAOYSA-N 204.229 1.921 0 40 BDAB COC(=O)N[C@H]1CCN(c2ccccc2)C1 82254777 HQWVTHSUDXWEIU-JTQLQIEISA-N 220.272 1.621 0 40 BDAB COC(=O)NCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195693011 SEZCGFAIABEBKT-KXUCPTDWSA-N 242.319 1.283 0 40 BDAB c1ccc(OCc2noc3c2CNCC3)nc1 96260118 ZLCPUXYKJNYDET-UHFFFAOYSA-N 231.255 1.294 0 40 BDAB CCOC(=O)[C@H]1OC2(CCCCC2)C1=O 238276549 PEAQPGHRIILGKE-QMMMGPOBSA-N 212.245 1.220 0 40 BDAB O=C1NN=C(c2ccc(F)cc2)[C@H]2C[C@H]12 145470821 PERUQLYHQFGLSB-IUCAKERBSA-N 204.204 1.296 0 40 BDAB OCCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 238860558 ZXSSOKMRNYGCAG-QNWJLWSRSA-N 209.333 1.783 0 40 BDAB COCC(=O)N[C@H](C)Cc1cc(C)cc(C)c1 96425915 KKHMAZITARWLHD-GFCCVEGCSA-N 235.327 1.997 0 40 BDAB Cc1cccc(CN2C[C@H]3CCCN[C@H]3C2)n1 96246258 KYPUXXLHKHWPIZ-OCCSQVGLSA-N 231.343 1.574 0 40 BDAB CS(=O)(=O)[C@H]1C[C@H]1c1cccc(F)c1 96510145 YWAPHBVHJRKLEX-UWVGGRQHSA-N 214.261 1.726 0 40 BDAB CC(C)C[C@H](C)S(=O)(=O)N1CCCC1 95397130 ZNZCANVPAVRIIV-JTQLQIEISA-N 219.350 1.847 0 40 BDAB CCO[C@H]1CN(CC2CC2)[C@@H]2CCCO[C@H]12 96057442 CQMJTBMOJKJCJD-AGIUHOORSA-N 225.332 1.665 0 40 BDAB C[C@H]1CNc2nn(C(C)(C)C)c(O)c2C1 242687901 UZVJNXKDHAKYCK-SSDOTTSWSA-N 209.293 1.948 0 40 BDAB CCOC(=O)C(F)(F)C1=COCCC1 242495111 FVAVHZWBMLCXNU-UHFFFAOYSA-N 206.188 1.879 0 40 BDAB CCn1nc(N)cc1C(=O)N1CCCCCC1 258183272 SSDIZIOCLCGMBL-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB COCCCNCc1cn(C(C)C)nc1C 256052389 NDERQUYNHMJMSQ-UHFFFAOYSA-N 225.336 1.899 0 40 BDAB CC(=O)NCc1cc([C@H]2CCCN2)ccn1 257197933 NRYXORKZFVQINR-GFCCVEGCSA-N 219.288 1.142 0 40 BDAB CC(C)(C)OC(=O)NCC12CC(CN)(C1)C2 258833841 MGMLIKLKQQVZPW-UHFFFAOYSA-N 226.320 1.640 0 40 BDAB O=c1cc2c(nn1CC1CCNCC1)CCCC2 618254214 QNELVHKODBGPSW-UHFFFAOYSA-N 247.342 1.122 0 40 BDAB CCn1nc(-c2cc(N)n(C)n2)cc1C 575410738 DMDZXYUFHKXUGA-UHFFFAOYSA-N 205.265 1.194 0 40 BDAB COc1cc(OC)c2c(N)ccnc2c1 50844171 OJBREKNTGDAYFQ-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB in-vitro COc1cc(CN[C@H]2C[C@H]2C)cc2c1OCCO2 52274880 PSZOHWXEDDZGHC-KOLCDFICSA-N 249.310 1.964 0 40 BDAB CC(=O)N1C(=O)OC[C@H]1Cc1ccccc1 154521 YMVGXIZVSPMNPD-LLVKDONJSA-N 219.240 1.596 0 40 BDAB Nc1ccc(F)c(S(=O)(=O)C(F)F)c1 604221764 ZKUWTMPFFWMXQG-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB CC(C)(C)OC(=O)NC1[C@@H]2CC(C(=O)O)C[C@@H]12 606303216 OPLQHJAJJQKFSK-OMRMXDSLSA-N 241.287 1.620 0 40 BDAB CCCCNC(=O)C(=O)Nc1ccc(F)cc1 5184106 PWCVPAHWLWFYMS-UHFFFAOYSA-N 238.262 1.681 0 40 BDAB C/C=C(\C)C1(CCC)C(=O)NC(=S)NC1=O 5649431 MCVXYOWQRCYJEE-FNORWQNLSA-N 240.328 1.270 0 40 BDAB OC[C@]1(c2ccccc2)CCCNCC1 5698945 RICGNGUTQWPGLV-ZDUSSCGKSA-N 205.301 1.690 0 40 BDAB COc1ccc(CN2CCC(=O)CC2)c(OC)c1 19729421 SQPPALXHYBBMSR-UHFFFAOYSA-N 249.310 1.869 0 40 BDAB Cc1cc(OC2COC2)ccc1C(=O)O 165396883 PXFRBFBWZKPPRU-UHFFFAOYSA-N 208.213 1.471 0 40 BDAB Cc1cccc(C(=O)N(C)CC(=O)O)c1 21953674 JKOVXBOAHUSUQR-UHFFFAOYSA-N 207.229 1.152 0 40 BDAB Cn1cc(NC(=O)[C@]2(C)CC2(Cl)Cl)cn1 40087439 ATDSVQCPQRAPDX-QMMMGPOBSA-N 248.113 1.943 0 40 BDAB CC[C@@H](C)C(=O)NCC(C)(C)N1CCOCC1 40489193 QYGVKVNEAMIUDF-LLVKDONJSA-N 242.363 1.260 0 40 BDAB COC(=O)CC(=O)c1sc(C)nc1C 20446721 OQYCOBWQDNFXBM-UHFFFAOYSA-N 213.258 1.506 0 40 BDAB O=C(O)[C@@]1(O)CCCN(Cc2ccccc2)C1 40734111 SWVQCHFDOVFLPK-CYBMUJFWSA-N 235.283 1.098 0 40 BDAB in-vitro Cc1ccccc1S(=O)(=O)NCC(C)C 364030 CWVCBGVCPOMENW-UHFFFAOYSA-N 227.329 1.929 0 40 BDAB CN1C[C@@H](Nc2ncc(Cl)cn2)CCC1=O 93538272 VJVHCAWYODTJOQ-QMMMGPOBSA-N 240.694 1.163 0 40 BDAB CC(C)N(CCN)C(=O)OC(C)(C)C 41056107 IBQWNKMAMIQCPF-UHFFFAOYSA-N 202.298 1.591 0 40 BDAB in-vitro COc1ccc(OC)c2[nH]c(=O)c(C=O)cc12 4903744 XRFWQPFXPVEVTK-UHFFFAOYSA-N 233.223 1.358 0 40 BDAB CC[C@H](C)NC(=O)Cn1nc(C)cc1C 41367360 WTZVNZGAIUDFPW-QMMMGPOBSA-N 209.293 1.415 0 40 BDAB CC(C)[C@@H](NCc1ccncc1)C(=O)O 21951489 FLQWPIIASWTKFC-SNVBAGLBSA-N 208.261 1.280 0 40 BDAB in-vitro CCN(CCO)C(=O)CCOc1ccccc1 33466050 MDNWSDQLRQPANS-UHFFFAOYSA-N 237.299 1.296 0 40 BDAB Cc1cnn(CCNCc2cccnc2)c1 53534705 WKCPCOXVUCZCLF-UHFFFAOYSA-N 216.288 1.376 0 40 BDAB COc1cccc(C2=NO[C@@H](C(=O)O)C2)c1 12396752 NJIQUJAJLOOAOX-SNVBAGLBSA-N 221.212 1.273 0 40 BDAB in-vitro COc1ccc2c(c1)CC[C@@H]1NCCO[C@@H]21 37405153 YQSJWXYFWHZSEU-STQMWFEESA-N 219.284 1.671 0 40 BDAB O=C1CCCN1C(c1ccco1)N1CCCC1=O 994860 XKLPYZGOVLQXDD-UHFFFAOYSA-N 248.282 1.523 0 40 BDAB O=C(Nc1nccs1)NC1CCC(O)CC1 42652166 QBIOHCJRHNGOMC-UHFFFAOYSA-N 241.316 1.568 0 40 BDAB CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@H]21 100015556 HIVYPZWBGZBBND-OALGXCCHSA-N 230.263 1.290 0 40 BDAB CCc1cc(O)n2nc([C@H]3CCCNC3)cc2n1 100227225 SGHDFLICDVKCCP-VIFPVBQESA-N 246.314 1.464 0 40 BDAB CCS[C@@H]1CC[C@@H](N(C)CCCO)C1 76070220 CUMSKDXZHWXNBC-GHMZBOCLSA-N 217.378 1.975 0 40 BDAB CSc1nc(Cl)cc(N2CCOCC2)n1 1398047 MGDCTXYEVAWARZ-UHFFFAOYSA-N 245.735 1.689 0 40 BDAB O[C@H]1CC[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)C[C@@H]1O 101816409 SGUPAOBRTOEZCB-PJGZEUCASA-N 210.317 1.945 0 40 BDAB CCC[C@](C)(N)C(=O)NCc1ccc(C)n1C 37621594 JFJOUGANPLJHHM-ZDUSSCGKSA-N 237.347 1.467 0 40 BDAB in-vitro CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1 61892901 GRDSNVUGGUKPKE-NSHDSACASA-N 223.272 1.128 0 40 BDAB CCCNC(=O)N1CC(=O)Nc2ccccc21 57324099 UFWHNDNDXMKLMN-UHFFFAOYSA-N 233.271 1.565 0 40 BDAB C[C@@H](Nc1cc(=O)[nH]c(=O)[nH]1)c1ccccc1 2035039 QMOZZFOMLNHYTQ-MRVPVSSYSA-N 231.255 1.236 0 40 BDAB CCC(=O)NC[C@H](c1cccs1)N(C)C 36079468 AQFAVZHGWYDIEZ-SECBINFHSA-N 226.345 1.877 0 40 BDAB CNC(=O)NC(=O)[C@H](C)Sc1ccccc1 10646768 WMJKOBZBJIMQLP-QMMMGPOBSA-N 238.312 1.623 0 40 BDAB NC(=O)CN(C(=O)C1CCCC1)c1ccccc1 36393425 OXYZZHXJPONQIX-UHFFFAOYSA-N 246.310 1.695 0 40 BDAB CN(CCCCc1ccccc1)S(C)(=O)=O 48286163 CJGZASSOXSUFMR-UHFFFAOYSA-N 241.356 1.901 0 40 BDAB COC[C@H](C)NC(=O)Cc1c[nH]c2ccccc12 12911722 GAOWXGCUIZNPLC-JTQLQIEISA-N 246.310 1.862 0 40 BDAB Cc1ccccc1CNC(=O)c1ccc(=O)[nH]c1 13012580 ZBMFOMPLANEOOU-UHFFFAOYSA-N 242.278 1.613 0 40 BDAB CC(=O)NCCNC(=O)c1ccc2c(c1)CCC2 13007322 BVQLDTUBWGHULE-UHFFFAOYSA-N 246.310 1.041 0 40 BDAB CC[C@](C)(C(=O)O)N1C[C@H](C)O[C@@H](C)C1 22122846 OUPSSSAVPJVFLA-ATZCPNFKSA-N 215.293 1.349 0 40 BDAB Cc1cccc2[nH]c(CCC(=O)O)nc12 19737055 HPIQKIKYAJGDAX-UHFFFAOYSA-N 204.229 1.889 0 40 BDAB in-vitro N=C1NC(=O)/C(=C/c2cccnc2)S1 5593642 RIELYSRRLLDCMT-DAXSKMNVSA-N 205.242 1.220 0 40 BDAB Nc1ccc(OC[C@@H]2CCCO2)c(F)c1 14630631 DXZDCWKEIBENSC-VIFPVBQESA-N 211.236 1.966 0 40 BDAB in-vitro CCC12CN3CC(C)(CN(C1)C3(C)C)[C@@H]2O 19330064 KPSBBBGVKLNVPT-PKSQDBQZSA-N 224.348 1.131 0 40 BDAB biogenic COC(=O)c1ccc(O)c([C@@H](O)C2CC2)c1 67802447 IHLQHDRYAKIQBH-NSHDSACASA-N 222.240 1.622 0 40 BDAB NCCc1ccc(I)cc1 16124438 IQFHGSFDGGJWSJ-UHFFFAOYSA-N 247.079 1.792 0 40 BDAB CCN(CC)c1ccc([C@@H]2C[C@]2(N)C(=O)O)cc1 62712907 XAWUGKKVGXLGLS-GXTWGEPZSA-N 248.326 1.802 0 40 BDAB O=C(c1cc(-c2cccs2)n[nH]1)N1CCC1 71913081 IHEJDMZCZREQON-UHFFFAOYSA-N 233.296 1.984 0 40 BDAB O=C1N[C@H](CC(=O)n2ccnc2)c2ccccc21 94993233 HMRFDPNPVPKQFY-LLVKDONJSA-N 241.250 1.398 0 40 BDAB COc1ccccc1CNCc1ccn(C)n1 20349080 AVKAJEMXALIMBR-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB C[C@H](O)CCNC(=O)Nc1ccc(F)cc1F 75496568 WMDQXPFCUTUQGL-ZETCQYMHSA-N 244.241 1.857 0 40 BDAB CC[C@H](C)[C@@H](N)CN1CCSCC1 20257451 DXYMWDCYWUJHRU-UWVGGRQHSA-N 202.367 1.409 0 40 BDAB Nc1cnn(-c2nccc(C(F)(F)F)n2)c1 36533743 ZGYFPHRJRSUQEG-UHFFFAOYSA-N 229.165 1.263 0 40 BDAB CCc1nnc(Sc2ccc(C)cc2N)n1N 70462238 SXQOSVDPWQCFTH-UHFFFAOYSA-N 249.343 1.596 0 40 BDAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2CO)cc1 217991834 BBAUSCWHVOSTKZ-GXSJLCMTSA-N 226.297 1.150 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@@H]2N)c1 217661941 CVUZDGAQAXALIR-RYUDHWBXSA-N 206.289 1.052 0 40 BDAB NCCNCc1cccc(OCC(F)(F)F)c1 72226468 VTJCBIIALKNPST-UHFFFAOYSA-N 248.248 1.676 0 40 BDAB CC(C)c1noc([C@@H](N)C2CCOCC2)n1 216640463 YKLPTFJWFXPDJO-VIFPVBQESA-N 225.292 1.619 0 40 BDAB CC[C@H](N)C(=O)N1CCO[C@H](c2ccccc2)C1 37818381 AMJSDPCEVZJIIQ-STQMWFEESA-N 248.326 1.324 0 40 BDAB Cc1noc(CNCc2ccccc2)n1 37980764 MZSRXWDEMNXWEL-UHFFFAOYSA-N 203.245 1.668 0 40 BDAB COc1ccc(C(=O)N2CCN=C2C)cc1OC 32647766 GCLYDTPDLXOTDM-UHFFFAOYSA-N 248.282 1.578 0 40 BDAB CC[C@H](N)c1ccc(N2CCN(C)CC2)nc1 72225533 SYRMARPUZCDJDY-LBPRGKRZSA-N 234.347 1.243 0 40 BDAB O=Cc1cc(F)ncc1Br 214498638 OVVLSQOFPVAWGI-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB Cn1cc(N2CCC[C@@H](c3ccncn3)C2)cn1 72357302 FCVYELRRAHTYBH-LLVKDONJSA-N 243.314 1.594 0 40 BDAB O=C(O)c1[nH]nc(-c2ccccc2)c1CCO 72220446 ZNKDRUFHCNQUCU-UHFFFAOYSA-N 232.239 1.310 0 40 BDAB CC1CCN(CCNC(=O)c2cccnc2)CC1 44941607 TUDSBINCVBZPQD-UHFFFAOYSA-N 247.342 1.543 0 40 BDAB COc1ccc([C@@H](CN)OC)c(OC)c1 49814957 MZWGJHGEZQUTCY-LLVKDONJSA-N 211.261 1.350 0 40 BDAB COc1cc(Br)c2[nH]nnc2c1 84325949 XTANPTPTBVRBNU-UHFFFAOYSA-N 228.049 1.729 0 40 BDAB CN(C)C(=O)N1CCO[C@@H](c2ccccc2)C1 40628054 KWEUNIDUBUROSO-GFCCVEGCSA-N 234.299 1.742 0 40 BDAB O=C1NN=C(c2ccc(Cl)cc2)[C@@H]2C[C@H]12 143568774 MVQNMRFXLFMIFS-BDAKNGLRSA-N 220.659 1.810 0 40 BDAB CC(=O)N1CC(OCCCOc2ccccc2)C1 96449176 RZJYNNDGTIHDHY-UHFFFAOYSA-N 249.310 1.703 0 40 BDAB Cc1cc(C(=O)N(C)CCO)c(F)cc1F 95442289 XWBPGWWTSBCUPI-UHFFFAOYSA-N 229.226 1.338 0 40 BDAB Cn1cc(COCc2cccc(O)c2)cn1 96525827 GPPOCLDYGUCPMT-UHFFFAOYSA-N 218.256 1.843 0 40 BDAB CC1=Nc2sc3c(c2[C@H](O)N1N)CCCC3 96372335 SRDPJHYKONJFCA-NSHDSACASA-N 237.328 1.857 0 40 BDAB C[C@H]1CN(C)C[C@H](C)N1C(=O)Cc1cccnc1 95440455 HBWVXUKWEFNEHD-RYUDHWBXSA-N 247.342 1.175 0 40 BDAB O=C(O)[C@@H]1C[C@H]1c1cnn2ccccc12 96509138 DZVMCYRCLABOBT-HTQZYQBOSA-N 202.213 1.522 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@](O)(C2CC2)C1 238138956 YSOHUCMGZRUKMJ-GFCCVEGCSA-N 227.304 1.768 0 40 BDAB c1cnc(N2C[C@H]3C[C@H]2C[C@@H]3OCC2CC2)nc1 247920922 CIKWQUNNGGEKEE-AGIUHOORSA-N 245.326 1.870 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1C(=O)C2 242648995 RPUFVAFRGVIQJT-OYNCUSHFSA-N 225.288 1.879 0 40 BDAB CC(C)Cn1nccc1CNc1ccn(C)n1 256054787 XTYMEMZDZPDSGI-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB Cc1ccc([C@H](C)O[C@H]2CCNC2)cn1 252478449 AMQJQFCZDRKDBV-JQWIXIFHSA-N 206.289 1.830 0 40 BDAB CN1CC(=O)N([C@@H]2CCCc3cnccc32)C1=O 900141759 JHSHAIGPSOFPFO-LLVKDONJSA-N 245.282 1.353 0 40 BDAB CCCN(CC(=O)O)C(=O)c1ccc(N)cc1 44624687 GYJXQUXJFOSZQM-UHFFFAOYSA-N 236.271 1.206 0 40 BDAB CC(C)(C)n1nnnc1-c1cccc(N)n1 685938087 JIGSZOBEJFLSIU-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB Cc1nc(NC(=O)c2ccccc2C)n[nH]1 69742320 AHESJDLNPWIOFS-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB CCCC(=O)N[C@@H](C)c1nnc2n1CCC2 70254968 BSFMIEVWOGVOIO-QMMMGPOBSA-N 222.292 1.202 0 40 BDAB O=C(NC1CCOCC1)c1cncc(F)c1 268432510 NMZHLLDCGVDZIP-UHFFFAOYSA-N 224.235 1.130 0 40 BDAB CC(=O)[C@]1(F)CCN(C(=O)OC(C)(C)C)C1 95883626 ORQBTLZGLXWBSY-NSHDSACASA-N 231.267 1.925 0 40 BDAB in-vitro FC(F)(F)CN=c1cc(C2CC2)nc[nH]1 641309302 HPTBAMBIIZWEEI-UHFFFAOYSA-N 217.194 1.750 0 40 BDAB CCOC(=O)c1ccnc(Br)c1O 307647948 FRSWLRSIAXMDBL-UHFFFAOYSA-N 246.060 1.726 0 40 BDAB Cn1ccc(C(=O)Nc2ccc(F)cc2F)n1 13667859 KVSRUJKHJLSNHG-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB COCCn1c(C)nc2ccccc2c1=O 5816002 SLRRNHXGUZBHNV-UHFFFAOYSA-N 218.256 1.351 0 40 BDAB COc1ccc(C[C@H](O)CNCC(C)C)cc1 5962684 XLOXZYAARSINMQ-ZDUSSCGKSA-N 237.343 1.844 0 40 BDAB CCn1nccc1[C@@H]1CCCN1CC(=O)O 12397299 BDEZDYMPROIVDM-VIFPVBQESA-N 223.276 1.125 0 40 BDAB CCC(=O)OCc1cc(=O)n2oc(C)cc2n1 15734199 RWILUCAJJLVEOY-UHFFFAOYSA-N 236.227 1.049 0 40 BDAB CCCN1C(=O)c2cc(=O)[nH]c(O)c2[C@H]1C 17216743 JUANPOOQTIXYQP-ZCFIWIBFSA-N 222.244 1.007 0 40 BDAB O=C1OCCN1c1cccc(C2CCNCC2)n1 205690478 MJWGOEQFIMKOIO-UHFFFAOYSA-N 247.298 1.505 0 40 BDAB CCCOc1ccc(/C=C/C(N)=O)cc1OC 33434327 IPDHKWCUUDFIJP-FNORWQNLSA-N 235.283 1.983 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CC[C@H]1CNC2 34752176 WATXNHHBICSVMQ-GZMMTYOYSA-N 212.293 1.263 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cc(F)ccc1F 28210753 QRQVVODLRCYDEA-SECBINFHSA-N 241.237 1.874 0 40 BDAB O=C(N[C@H]1CCCN(C2CCCC2)C1)C1CC1 2005214727 AABOOBCCSNDDKM-LBPRGKRZSA-N 236.359 1.920 0 40 BDAB N[C@H](CO)c1cc(Cl)ccc1Cl 72198012 GTRJRSYOEJFYII-MRVPVSSYSA-N 206.072 1.986 0 40 BDAB COC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1c1ccccc1 1701139 FEAWPMCUFZGKME-WDEREUQCSA-N 248.278 1.895 0 40 BDAB O=C(c1ccoc1)N1CC(Nc2ccncn2)C1 618256781 WXZVSVBPLNCJIX-UHFFFAOYSA-N 244.254 1.006 0 40 BDAB CCOCCCNCc1ccc(C(=O)O)cc1 10474685 QSLJXNCOZLJCMP-UHFFFAOYSA-N 237.299 1.901 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)C1CCC1 40091842 SHHCMJZLTRFHFN-SECBINFHSA-N 207.277 1.188 0 40 BDAB COC(=O)[C@H](CC(C)C)NC(=O)c1ccco1 77964 DUVPZVQULWKRJJ-VIFPVBQESA-N 239.271 1.597 0 40 BDAB COc1cccc([C@H](O)c2nccn2C)c1 170018 SIJYPMKLYFLZIC-NSHDSACASA-N 218.256 1.510 0 40 BDAB CC1=NN(C(=O)C2CC2)[C@](O)(c2ccncc2)C1 269846 UGWIKWDOWFXDOD-CYBMUJFWSA-N 245.282 1.245 0 40 BDAB CCC(=O)Oc1ccccc1C(=O)OC 364024 PYBKJYXFTAFKIO-UHFFFAOYSA-N 208.213 1.789 0 40 BDAB CCCCOC(=S)SCC(=O)O 1693441 BRLMILCMHSUEOL-UHFFFAOYSA-N 208.304 1.906 0 40 BDAB Cc1cccc(-n2c(C)nnc2SCCO)c1 32721835 VKMCFCPXXPFXMQ-UHFFFAOYSA-N 249.339 1.969 0 40 BDAB N[C@@]1(C(=O)O)CCC[C@@H]1Cc1ccccc1 1665200 YOKZHUCQQAPVID-YPMHNXCESA-N 219.284 1.811 0 40 BDAB [O-][n+]1ccccc1[C@]1(O)CCc2ccccc2C1 2048036 FOTHVZIBURQGJS-HNNXBMFYSA-N 241.290 1.697 0 40 BDAB CCN1CCN(C(=O)NCc2ccccc2)CC1 4847585 KWSHIUQMEALEOC-UHFFFAOYSA-N 247.342 1.534 0 40 BDAB Nc1nc(OC(F)F)cc(OC(F)F)n1 21989005 DARNJZBBTBLNCA-UHFFFAOYSA-N 227.117 1.262 0 40 BDAB CN(C)C[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@H]23)[C@H]1CN(C)C 104151247 KGVJBOPFTCAGIV-ZAQNNHEOSA-N 234.387 1.794 0 40 BDAB COc1cc(OC)c2cc(C(N)=O)[nH]c2c1 8472516 DOIKOITWDRYSIX-UHFFFAOYSA-N 220.228 1.284 0 40 BDAB Cc1cc(NC(=O)c2c(C)cc(=O)oc2C)no1 507536 CLEBBZDIWRXXRZ-UHFFFAOYSA-N 248.238 1.805 0 40 BDAB O=C(NCC[C@@H]1CCNC1)c1ccsc1 82487088 KEHFBMCSDDWTBZ-VIFPVBQESA-N 224.329 1.478 0 40 BDAB CC(=O)C(C(C)=O)[C@@H](O)C(Cl)(Cl)Cl 100221221 PGMPFGZMJVBFRG-ZCFIWIBFSA-N 247.505 1.512 0 40 BDAB Cn1c(S)nc2c3nsnc3ccc21 12428072 RODNQQLIFPRLRO-UHFFFAOYSA-N 222.298 1.867 0 40 BDAB CCn1nc(C)c(C(=O)N2CCCC2)c1C 27983139 SIEMSZXVXIGSSN-UHFFFAOYSA-N 221.304 1.756 0 40 BDAB O=C(OCC[C@H]1CCCCN1)c1ccco1 42768459 MTTVICVLCOLFDS-SNVBAGLBSA-N 223.272 1.969 0 40 BDAB COc1ccc([C@@H](O)[C@H](C)O)cc1OC 34173918 HGABKKBQQGFTLR-CPCISQLKSA-N 212.245 1.118 0 40 BDAB biogenic CCn1cc(CNCC(F)(F)F)cn1 50539450 SGSPJDJDJFAKBJ-UHFFFAOYSA-N 207.199 1.555 0 40 BDAB OCC[C@H]1CN(Cc2ccccc2)CCO1 26898127 YVENDIOSKPJMLX-ZDUSSCGKSA-N 221.300 1.270 0 40 BDAB Cc1cc(NC(=O)NC[C@@H]2CCCO2)n(C)n1 43435585 QPDMZKICBAONPE-VIFPVBQESA-N 238.291 1.029 0 40 BDAB C[C@H](CO)NC(=O)CCC1CCCCC1 35204430 FVGQHXOCVKOJQZ-SNVBAGLBSA-N 213.321 1.844 0 40 BDAB COc1ccc(-c2cc(CO)no2)cc1OC 26421007 OBSAVZSFQYYZOW-UHFFFAOYSA-N 235.239 1.851 0 40 BDAB N[C@H](C(=O)O)[C@H](c1ccccc1)C(F)(F)F 3223715 HCFBWJOBUKKGCG-YUMQZZPRSA-N 233.189 1.744 0 40 BDAB COc1ccc(OC)c(OC)c1C[C@H](C)N 2015687 OASZJWLOOFXASO-QMMMGPOBSA-N 225.288 1.602 0 40 BDAB Cc1ccc2c(c1)[C@](O)(C(F)(F)F)C(=O)O2 2066527 SNYNOWJFHREDET-SECBINFHSA-N 232.157 1.664 0 40 BDAB C[C@H](C(N)=O)N1CC=C(c2ccc(F)cc2)CC1 58315804 FFBVMGCMWDEINQ-SNVBAGLBSA-N 248.301 1.789 0 40 BDAB CCCCOc1ccc([C@@H]2NC(=O)NC2=O)cc1 2255746 IQZUZFGWGILMKC-NSHDSACASA-N 248.282 1.746 0 40 BDAB N[C@H](Cc1ccc(F)c(Cl)c1)C(=O)O 2528409 ANSQVYFGAKUAFD-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB CC[C@H]1CCCCN1C(=O)CN1CCCC1 48313919 WDSICBLAYBAFJW-LBPRGKRZSA-N 224.348 1.873 0 40 BDAB Brc1cncc([C@H]2CO2)c1 114498220 GTLZPFBXTPUGHQ-SSDOTTSWSA-N 200.035 1.915 0 40 BDAB O=C(Nc1cccnc1)N1CCN(C2CC2)CC1 49396504 BXVJTGNBCSSWLK-UHFFFAOYSA-N 246.314 1.394 0 40 BDAB CCOC(=O)c1c(N)oc2c1CCCC2 4159089 SEZHAAMTLFXSDQ-UHFFFAOYSA-N 209.245 1.917 0 40 BDAB O=C(CCNc1ncccn1)Nc1nccs1 13691948 MLZIFJKOKPDRMO-UHFFFAOYSA-N 249.299 1.374 0 40 BDAB NC(=O)CSc1ccccc1Cl 6352014 MEYBRZAQUKVYRU-UHFFFAOYSA-N 201.678 1.917 0 40 BDAB CCCc1cc(O)n2nc(CCC)nc2n1 18223189 KJBQVPQKWYMNFE-UHFFFAOYSA-N 220.276 1.735 0 40 BDAB COc1cccc(NC(=O)C(=O)NC(C)C)c1 4672183 UVLLYKAEQUPOAR-UHFFFAOYSA-N 236.271 1.158 0 40 BDAB CCCNC(=S)Nc1ccc(OC)nc1 7529811 HPLNPCIUHAOISZ-UHFFFAOYSA-N 225.317 1.787 0 40 BDAB CC(C)CNS(=O)(=O)c1ccc(Cl)nc1 16092733 MQUNVUJEXBIODX-UHFFFAOYSA-N 248.735 1.669 0 40 BDAB O=C(O)CC(CC(=O)O)c1ccc(F)cc1F 16697767 QGQUIQKNIOALOU-UHFFFAOYSA-N 244.193 1.998 0 40 BDAB COC[C@H](C)NC(=O)c1ccccc1O 19838174 CLWCJJDMJFLVEC-QMMMGPOBSA-N 209.245 1.157 0 40 BDAB CC(C)[C@H](O)CNC(=O)c1ccc2cc[nH]c2c1 95429601 XXKRURIJMPFVQX-CYBMUJFWSA-N 246.310 1.915 0 40 BDAB O=c1cc2c(nn1CN1CCCCC1)CCCC2 73140426 VQMUCZCIGRHZLX-UHFFFAOYSA-N 247.342 1.566 0 40 BDAB O=C(O)c1c(Cl)cnn1CC(F)F 408716046 IIPNQFICDFQNFB-UHFFFAOYSA-N 210.567 1.500 0 40 BDAB O=C(O)[C@H]1CCCN(CC(F)(F)C(F)F)C1 20348880 LEDFMAQGKVHHMF-LURJTMIESA-N 243.200 1.683 0 40 BDAB CCc1nc(C)cnc1[C@H](C)OC(C)=O 22046961 WZCFNNCLFJHBNE-QMMMGPOBSA-N 208.261 1.972 0 40 BDAB in-vitro Cc1ccccc1OCc1nnc(S)n1N 26509211 JBZKSHHBDJFFNT-UHFFFAOYSA-N 236.300 1.168 0 40 BDAB CCn1nc(N)cc1CN1CCC[C@H](C)C1 408716745 QLLRKFOLZWZBKE-JTQLQIEISA-N 222.336 1.717 0 40 BDAB O=C(Nc1cnsn1)N1CCSCC1 33407158 MFMVLZWRUWQKOY-UHFFFAOYSA-N 230.318 1.119 0 40 BDAB COC(=O)c1nccc2c(N)cccc12 39085153 UZUHCAHZUNUWEP-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB C[C@@]1(C(=O)NCC2(C3CC3)CC2)CCNC1 125449952 NTMOOSJNZFJMHB-GFCCVEGCSA-N 222.332 1.292 0 40 BDAB N[C@@H]1CCC[C@H]1NCc1ccc(F)cc1 218873567 FBZYASFAIZMFDP-VXGBXAGGSA-N 208.280 1.795 0 40 BDAB COCCC(=O)N1CCC[C@@H]1c1nccc(C)n1 72350823 BMFCYSPJUVPNEZ-LLVKDONJSA-N 249.314 1.485 0 40 BDAB Nc1ccc2c(c1)CC(=O)N2CC1CC1 70256570 HBWXJFFTHSNMIL-UHFFFAOYSA-N 202.257 1.568 0 40 BDAB CNC(=O)c1ccn(CCc2ccccc2)n1 1540197567 UEJSTNXUUCQYHL-UHFFFAOYSA-N 229.283 1.485 0 40 BDAB Cn1cc(CN2CCC[C@H]2c2cc[nH]n2)cn1 72381900 BKYKJHFHQNOBFK-LBPRGKRZSA-N 231.303 1.480 0 40 BDAB CCOC(=O)CN1CCN(c2ccccc2)CC1 36773881 OHSLVANDVCNDGK-UHFFFAOYSA-N 248.326 1.372 0 40 BDAB CCOC(=O)c1[nH]nc(CC)c1Br 217686881 FEHKNIFXXANQQB-UHFFFAOYSA-N 247.092 1.911 0 40 BDAB COc1cc(OC)cc(C(=O)Nc2cnoc2)c1 75170866 SBDNYPMYQHBIOD-UHFFFAOYSA-N 248.238 1.944 0 40 BDAB CC(C)(C)c1cn(C2CCNCC2)nn1 257841947 BXEATEYTGXSIRM-UHFFFAOYSA-N 208.309 1.500 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1c(F)cccc1Cl 37498119 DMAXMOOBGZOTEW-ZETCQYMHSA-N 244.697 1.785 0 40 BDAB CN[C@H]1CCc2c1ccc(OC)c2OC 42405195 IJMQNRQFTPOIEM-JTQLQIEISA-N 207.273 1.911 0 40 BDAB CCOc1ccc(CNCC(=O)O)cc1Cl 41689146 MYMAOKRUCWZVAR-UHFFFAOYSA-N 243.690 1.913 0 40 BDAB CCNC(=O)NCCc1ncc(CC)s1 80623262 CKPACAPYTQTORP-UHFFFAOYSA-N 227.333 1.567 0 40 BDAB Cc1cccc(C[C@]2(O)CCNC[C@H]2C)c1 229558793 HYQFCQATQJEQKH-TZMCWYRMSA-N 219.328 1.898 0 40 BDAB COCc1nsc(NC(=O)c2ccco2)n1 195559815 BWWPKOITXKEEFX-UHFFFAOYSA-N 239.256 1.530 0 40 BDAB Cc1nc(N)n(-c2ccc(F)cc2C)n1 82651037 XUFJAYZZLUTDBR-UHFFFAOYSA-N 206.224 1.605 0 40 BDAB COC(=O)[C@]1(NC(=O)OC(C)(C)C)CC1(C)C 238800625 OOSQHDJCKYRYQI-GFCCVEGCSA-N 243.303 1.853 0 40 BDAB NC(=O)CCCOC(=O)c1ccc(Cl)s1 96447619 PUMIDEIQBLCUOD-UHFFFAOYSA-N 247.703 1.824 0 40 BDAB COc1cccc(-c2nc(CO)co2)c1 95748775 WTOOGGMCQKHSPQ-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB Cc1cc(CN[C@H](C(N)=O)C(C)(C)C)c(C)o1 195573595 HASPEVQSEYMLLK-LLVKDONJSA-N 238.331 1.886 0 40 BDAB O=C(NC[C@H]1CO1)c1ccccc1Cl 95096839 NYHCVFDBVQDBDI-ZETCQYMHSA-N 211.648 1.469 0 40 BDAB Fc1cnc(I)nc1 149491834 LPEYDAWIGDXFNJ-UHFFFAOYSA-N 223.976 1.220 0 40 BDAB Cc1cccc(CN2CCC[C@@]23CCNC3)n1 96203070 WDRUGEPHEHOHDB-AWEZNQCLSA-N 231.343 1.718 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H]2CN)c(F)c1 94925430 SKKPYCZPKPUDBE-SNVBAGLBSA-N 236.290 1.697 0 40 BDAB Cc1noc(C)c1CN1C[C@@]2(CCNC2)CC1=O 96077602 SAJOWCGDAPLQGJ-ZDUSSCGKSA-N 249.314 1.003 0 40 BDAB CC(=O)N1CCCC[C@H]1c1csc(N)n1 257274976 NNMCTXZMVMEGCB-VIFPVBQESA-N 225.317 1.799 0 40 BDAB CCn1cc(CNc2cn(C)nc2OC)cn1 256051219 IGJOHOQDLGKVNH-UHFFFAOYSA-N 235.291 1.257 0 40 BDAB CCC1(CC)C[C@]1(NC(C)=O)C(=O)OC 256051845 KSEHMSPFUVNUKK-NSHDSACASA-N 213.277 1.244 0 40 BDAB CNC(=O)CNc1ccc(C)c(Cl)c1 20039148 YXAOGSWABKHXEY-UHFFFAOYSA-N 212.680 1.806 0 40 BDAB Cc1nc2ccccc2nc1N1CCC[C@@H]1CO 52099624 SCBCKKPOCVKPNV-LLVKDONJSA-N 243.310 1.899 0 40 BDAB NC(=O)C1CCN(CC2CCCC2)CC1 78452114 OLNITFCTRUCFKW-UHFFFAOYSA-N 210.321 1.374 0 40 BDAB CC(C)CNC(=O)Nc1ccc(F)cn1 273186752 LOCLTZFMSHCVGU-UHFFFAOYSA-N 211.240 1.998 0 40 BDAB CO[C@@H](C)C(=O)N[C@H]1CSC1(C)C 306708877 OKWKUQKFWMMNPT-BQBZGAKWSA-N 203.307 1.032 0 40 BDAB CC1=NNC(=O)C[C@H]1[C@@H](O)c1ccc(F)cc1 5757829 TYNRWEDHXYLJOQ-PWSUYJOCSA-N 236.246 1.371 0 40 BDAB CC(C)[C@@]1(C)C(=O)N(C)C(=O)N1Br 5052525 ZFAQMAWVQRWOMF-QMMMGPOBSA-N 249.108 1.605 0 40 BDAB O=C([C@H]1C[C@H]2CC[C@@H]1C2)N1CCOCC1 5290388 YVTIESYRYCGMKX-AXFHLTTASA-N 209.289 1.281 0 40 BDAB C[S@](=O)C[C@](O)(c1ccc(F)cc1)C1CC1 5639917 BFKSGFMSFXSVTM-MLGOLLRUSA-N 242.315 1.802 0 40 BDAB Nc1nc(Nc2ccccc2Cl)cc(=O)[nH]1 13597218 OKEXHAWAMNCCIN-UHFFFAOYSA-N 236.662 1.749 0 40 BDAB CC(C)c1cc(C(C)C)n2nc(N)nc2n1 16978136 LJWAGOXLIUMUGK-UHFFFAOYSA-N 219.292 1.953 0 40 BDAB CCOC1(NC(=O)N(C)C)[C@H]2CCCC[C@H]21 18061732 MCFWRMWMXWAXGJ-DHHPTOIESA-N 226.320 1.810 0 40 BDAB Cn1ccnc1-c1cncc(C2CCNCC2)n1 205686942 HPMMHXBDNSEAFH-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB C[C@H](NC(=O)/C=C/c1ccncc1)[C@@H]1CCCO1 27900338 KNJKTYFOBDLMHI-JQBPPHQNSA-N 246.310 1.779 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CF)[C@H](C(=O)O)C1 953062953 IFUGOWLPASPVBC-HTQZYQBOSA-N 247.266 1.524 0 40 BDAB CO[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 78452752 AROWJXOWPLMEPM-CHWSQXEVSA-N 249.310 1.669 0 40 BDAB COc1ccc(CCC(=O)N2CC[C@H](N)C2)cc1 50228680 PHLIIMXREKJTIA-LBPRGKRZSA-N 248.326 1.187 0 40 BDAB Cc1noc([C@@H](C)Nc2cccc(C(N)=O)c2)n1 40496464 NKYBHTPLMPNCNN-SSDOTTSWSA-N 246.270 1.650 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)[C@H]1CC=CCC1 31390427 ILIAHLRLBYTJMB-RYUDHWBXSA-N 233.315 1.744 0 40 BDAB C[C@H](Nc1ccc2c(c1)CCC2)C(=O)NC(N)=O 20309435 ILIBWCSOHHDWNL-QMMMGPOBSA-N 247.298 1.171 0 40 BDAB O=C(CCN1CCCC1)NC1CCCC1 60460002 GLJFQLKFKOKPBJ-UHFFFAOYSA-N 210.321 1.531 0 40 BDAB Nc1ccc(S(=O)(=O)n2cccc2)cc1 1561743 MWKUUSYIMIAYRJ-UHFFFAOYSA-N 222.269 1.307 0 40 BDAB C[C@@H]1Cc2cc3c(cc2CN1C)OCO3 2048248 ZLXWXQYVDYZSGF-MRVPVSSYSA-N 205.257 1.792 0 40 BDAB CN(C)S(=O)(=O)c1cccc2cccnc12 12042464 LJAMKFWRPOZWDM-UHFFFAOYSA-N 236.296 1.485 0 40 BDAB O=C(O)C[C@H](O)c1cccc(Cl)c1 41210422 SUGIWOQOKKWXRH-QMMMGPOBSA-N 200.621 1.848 0 40 BDAB CCCNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 6879531 AHWFYNAEZSQTQM-UWVGGRQHSA-N 226.320 1.208 0 40 BDAB CNC(=O)C(=O)Nc1ccccc1C(F)(F)F 2787200 WAVLJVSWLITTOX-UHFFFAOYSA-N 246.188 1.390 0 40 BDAB Cc1csc(CNC(=O)c2ccc[nH]2)n1 41570583 NRGSWTPSTNKBKX-UHFFFAOYSA-N 221.285 1.710 0 40 BDAB Nc1ccc(F)c(NC(=O)[C@H]2CCCO2)c1 22149316 UHQFRBJMJQVESN-SNVBAGLBSA-N 224.235 1.525 0 40 BDAB COC(=O)[C@@H]1CN[C@H](c2ccccc2)C1 102732822 FANZXFOPODODBE-QWRGUYRKSA-N 205.257 1.510 0 40 BDAB CC(C)OC(=O)[C@H]1[C@@H]2C[C@@](C)(C[C@H]1C)OC2=O 100733244 ATRYNTYJVRXRKI-BSTOTGJRSA-N 240.299 1.916 0 40 BDAB COc1cccc(-c2nnsc2C(=O)O)c1 20444844 CPQQEGAELDUEAA-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB CCOC(=O)CN(CC)Cc1ccco1 42255200 DYHSQPKFNIOJFO-UHFFFAOYSA-N 211.261 1.665 0 40 BDAB Cc1cc(C)nc(NC(=O)c2cnn(C)c2)n1 27938004 HKQJGWFWCTWHJL-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB O=C(NCCO)Nc1ccc2c(c1)CCC2 42876384 AZODECFOYQBMBM-UHFFFAOYSA-N 220.272 1.289 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)C2CC2)cn1 25595325 DLQPRAZIFAQIDO-SECBINFHSA-N 204.273 1.918 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)c1cccnc1N 50201604 OGCWEGFLHGWJIP-GXSJLCMTSA-N 233.315 1.972 0 40 BDAB O=c1ccc(-c2ccc(-n3cccn3)cc2)n[nH]1 26420396 FHQMBPWUZHIFID-UHFFFAOYSA-N 238.250 1.623 0 40 BDAB COC(=O)c1nc(Cl)ncc1Cl 108317985 MUJBXSCSNLVZNS-UHFFFAOYSA-N 207.016 1.570 0 40 BDAB C[C@H](N)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 108361378 CABIRYRCSXLJTD-YIZRAAEISA-N 232.299 1.681 0 40 BDAB Cc1cccc(C[C@H](C(=O)O)N(C)C)c1C 57514093 LBFWENMEZJLQFB-GFCCVEGCSA-N 221.300 1.861 0 40 BDAB C[C@H](NC(=O)c1ccoc1)c1nnc2n1CCC2 44896711 KMXLJYFIOVEURW-QMMMGPOBSA-N 246.270 1.308 0 40 BDAB CCCOc1cccc(CNS(C)(=O)=O)c1 48374102 VMTCOZFJQNDEBT-UHFFFAOYSA-N 243.328 1.525 0 40 BDAB CNC(=O)c1cccc(NC(=O)NCC2CC2)c1 48512229 JFJREWZDNQFHOV-UHFFFAOYSA-N 247.298 1.578 0 40 BDAB Cc1c(C(=O)NC(C)C)nnn1-c1ccccc1 48627948 IRZXWDYXLNBZPZ-UHFFFAOYSA-N 244.298 1.714 0 40 BDAB CC[C@@H](C)NC(=O)c1ccccc1-n1cnnn1 65449533 JDAKZXVKBBGQIO-SECBINFHSA-N 245.286 1.191 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)o1 6729620 HFSFJJRTXRDTHM-ZJUUUORDSA-N 223.272 1.885 0 40 BDAB C[C@H](O)CNCc1cccc(Br)c1 5911930 OIQYVBMMDUVKPD-QMMMGPOBSA-N 244.132 1.920 0 40 BDAB CN(C)c1nccc([C@@H]2CCCCN2)n1 19686330 KYLWVTCPQYVPQR-VIFPVBQESA-N 206.293 1.357 0 40 BDAB CN(C)CCn1c(CCN)nc2ccccc21 19734134 AINOOVUEMHGNFE-UHFFFAOYSA-N 232.331 1.099 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCCN[C@H]2C)c1 91496686 QBNLHOANVIRYRH-WCQYABFASA-N 232.327 1.865 0 40 BDAB COC[C@H](C)NC(=O)c1cc(Cl)ccc1O 19838216 RITLHUCNZWTTIC-ZETCQYMHSA-N 243.690 1.810 0 40 BDAB Cc1cc(C)n(CCNC(=O)C2CCCC2)n1 28573900 UBQMQAMBANQJFV-UHFFFAOYSA-N 235.331 1.806 0 40 BDAB CCOC(=O)c1cn2ccc(C(=O)OC)cc2n1 95215782 GXZKHUDVWKEVCO-UHFFFAOYSA-N 248.238 1.298 0 40 BDAB CCC[C@H](C)C(=O)N[C@H](C)[C@@H](C)n1cncn1 95396507 ADSYBVSMXWNSEL-HBNTYKKESA-N 238.335 1.780 0 40 BDAB c1nc(N2CCCCC2)nc2c1CNCC2 20286119 PTAKQILBTVWZGJ-UHFFFAOYSA-N 218.304 1.113 0 40 BDAB CCO[C@@H](C)C(=O)Nc1c(C)noc1CC 89394238 CWLWNHFBJRJOQP-QMMMGPOBSA-N 226.276 1.909 0 40 BDAB CC(C)(C)C(=O)Nc1cccc(C(N)=O)n1 89621346 UWKKBXNQPVKWJA-UHFFFAOYSA-N 221.260 1.165 0 40 BDAB CC(C)CN1CCC(NC2CCOCC2)CC1 89840174 GZIJGUCLDLGXQV-UHFFFAOYSA-N 240.391 1.875 0 40 BDAB CCNC(=O)CSc1ccc(OC)cc1 20489696 QJQSBAUOZIKXEO-UHFFFAOYSA-N 225.313 1.923 0 40 BDAB Cc1ccc(C)c(OCc2nnc(N)o2)c1 26473004 WZJKXMSYYCUKBE-UHFFFAOYSA-N 219.244 1.848 0 40 BDAB NC[C@@H]1CC(c2ccccc2Cl)=NO1 69978143 GAGYLLOOOYKLMI-ZETCQYMHSA-N 210.664 1.792 0 40 BDAB CCCS(=O)(=O)NCc1cccc(N)c1 36233340 LONFJZBDZVHRHP-UHFFFAOYSA-N 228.317 1.098 0 40 BDAB O=C1NCC[C@@H](Cc2ccccc2)[C@H]1F 35572096 CUPUEPQAZUIWQA-WDEREUQCSA-N 207.248 1.703 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)CCO1 79062184 SNCYGCVDBMVSBB-QMMMGPOBSA-N 201.266 1.642 0 40 BDAB C[C@H]1CN(C(=O)c2ccsc2)[C@H](C)CO1 45447545 HQXBNXVUMMWQHX-BDAKNGLRSA-N 225.313 1.998 0 40 BDAB CCN(CC)C(=O)c1cc(N)ccc1N(C)C 35192722 WLFMFTLJBCSZPE-UHFFFAOYSA-N 235.331 1.817 0 40 BDAB COCOc1cc2c(cc1OC)C(=O)CC2 77291697 AFJFMVDCPCJCST-UHFFFAOYSA-N 222.240 1.807 0 40 BDAB in-vitro CN(c1ncc(C(=O)O)cn1)C1CCCCC1 126411546 BWAHFYFEQURGBV-UHFFFAOYSA-N 235.287 1.944 0 40 BDAB CCN1CCC[C@@H](c2nc(C)cc(O)n2)C1 72361086 RKBJYWZHXAGGSD-SNVBAGLBSA-N 221.304 1.690 0 40 BDAB CCN[C@@](C)(C(=O)O)c1ccc(F)cc1 37181248 GCCSUEIZVJAUKB-LLVKDONJSA-N 211.236 1.735 0 40 BDAB Clc1cccc(CN[C@@H]2CCNC2)c1 72202933 WNAHYHMDBDUZRE-LLVKDONJSA-N 210.708 1.792 0 40 BDAB O=C(O)c1ncoc1Cc1ccccc1 34581483 KNXKLFHJIFGYMG-UHFFFAOYSA-N 203.197 1.964 0 40 BDAB CO[C@H]1CCCN(Cc2cnoc2C)C1 128492268 NVWFZINGUZKRNE-NSHDSACASA-N 210.277 1.594 0 40 BDAB NC(=O)c1cccc2c1OC(F)(F)O2 38221000 LJGCAWPZURVJEZ-UHFFFAOYSA-N 201.128 1.107 0 40 BDAB CC[C@@H](C)OC(=O)N[C@]1(C)CCS(=O)(=O)C1 40166674 QKPFMLAXPPDDCD-PSASIEDQSA-N 249.332 1.088 0 40 BDAB CC(=O)NCC1CCN(CC(C)C)CC1 40630168 XVIMZAOAAWMVLF-UHFFFAOYSA-N 212.337 1.491 0 40 BDAB COCCNC(=O)Cc1ccc2c(c1)CCC2 44715656 LOFDZDOPGHGFTF-UHFFFAOYSA-N 233.311 1.480 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1ccc(C)s1 84324096 FEFBPOMBAWHYCZ-WCBMZHEXSA-N 212.270 1.844 0 40 BDAB NC(=O)c1ccc2c(c1)nc1n2CCC1 226252499 MWWWTHGENRQFIV-UHFFFAOYSA-N 201.229 1.081 0 40 BDAB O=C(Cc1ccccc1)OC[C@@H]1CCCNC1 42768738 HUANAXVXSZKUMG-CYBMUJFWSA-N 233.311 1.772 0 40 BDAB CCOC(=O)c1cnc2ccnn2c1C1CC1 47476075 RLBBLIPFLJSCDS-UHFFFAOYSA-N 231.255 1.783 0 40 BDAB O=C([C@H]1CCCS1)N(C1CC1)C1COC1 334532243 NTTILTDTCMLWSY-SNVBAGLBSA-N 227.329 1.272 0 40 BDAB Cc1ncsc1CN1CCO[C@H](C(F)F)C1 330031537 ADCWLVRNQNOQKS-QMMMGPOBSA-N 248.298 1.917 0 40 BDAB C[S@](=O)c1nncn1CC1CCCCCC1 97376163 DRSYCNKPQWPDNA-MRXNPFEDSA-N 241.360 1.986 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1ccc(N)cc1 96519392 COYCBDFBZCITEF-KWQFWETISA-N 243.328 1.125 0 40 BDAB C[C@@H](Nc1nccnc1Cl)C(=O)O 96529999 HHQVAHFFECYHCD-SCSAIBSYSA-N 201.613 1.015 0 40 BDAB CC(C)Cn1ncc2c(c1=O)NCCC2 95098020 CNZVLKJIWHATTC-UHFFFAOYSA-N 207.277 1.257 0 40 BDAB CCOc1cncc(N(C)CC(C)(C)O)n1 95449393 JDGSXYOKDNCOJK-UHFFFAOYSA-N 225.292 1.082 0 40 BDAB C[C@@H](O)[C@@H]1CCCN(Cc2cccn2C)C1 97095343 YTHJJLBPWDUKND-VXGBXAGGSA-N 222.332 1.618 0 40 BDAB COc1cccc(NC(=O)[C@@H]2CC[C@@H](N)C2)c1 97092542 UUCJWBLAOLUTBJ-NXEZZACHSA-N 234.299 1.761 0 40 BDAB Cc1c[nH]c([C@H]2CCN(c3ncccn3)C2)n1 257322076 WEMPQGXGZMXSQN-JTQLQIEISA-N 229.287 1.502 0 40 BDAB Cc1nc(-c2cc[nH]n2)cc([C@@H]2CCCNC2)n1 257343268 ZSGDJNOQYDAVJH-SNVBAGLBSA-N 243.314 1.642 0 40 BDAB CS(=O)(=O)Cc1ccc(Cl)cc1N 50445142 DVCLWJOSQFSRBL-UHFFFAOYSA-N 219.693 1.467 0 40 BDAB in-vitro O=C1COC[C@@H](c2ccccc2Cl)N1 238503286 MMTIYVTYCVFKSK-VIFPVBQESA-N 211.648 1.528 0 40 BDAB Cn1c(SC/C=C/c2ccccc2)n[nH]c1=O 43940802 YYGNRKKRTMAIIR-VMPITWQZSA-N 247.323 1.914 0 40 BDAB Cc1cc(C(=O)n2nccc2N)c(C)n1C1CC1 69515629 KWEASHGUSZCJTB-UHFFFAOYSA-N 244.298 1.907 0 40 BDAB COc1ccc(C(=O)N(C)OC)c(C)c1 95883468 LGXNGQKXOAFEKZ-UHFFFAOYSA-N 209.245 1.637 0 40 BDAB in-vitro C/C(C(=O)O)=C1\OC(=O)c2ccccc21 309256 FLGWTULNUFEXOJ-RMKNXTFCSA-N 204.181 1.673 0 40 BDAB CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C 714571220 DQSUJASVQFYGKZ-BDAKNGLRSA-N 214.309 1.461 0 40 BDAB O=C(O)CCSCC(=O)Nc1ccccc1 16740004 YDJFEIZYKGGSRP-UHFFFAOYSA-N 239.296 1.833 0 40 BDAB C[C@@H]1N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]12 261508762 WQOAVSYOMGNWAT-LPEHRKFASA-N 226.320 1.604 0 40 BDAB CC[C@@H]1SCC(=O)N1c1nncs1 5759908 RVMWUKUHHXIHIO-LURJTMIESA-N 215.303 1.354 0 40 BDAB Cc1ccccc1OC[C@H]1CNCCO1 11587386 VUMNCOIUUGRFQR-LLVKDONJSA-N 207.273 1.362 0 40 BDAB O=S(=O)(O)c1cnc2ccccc2c1 14983536 ITXXHPLNLYEVQT-UHFFFAOYSA-N 209.226 1.482 0 40 BDAB COCC(=O)N1CCC[C@H]1c1[nH]ncc1C 205698150 ZDTHLIWQUUPYIJ-VIFPVBQESA-N 223.276 1.028 0 40 BDAB CNc1nc([C@@H]2CCCN2)cn2cccc12 205689173 SHZCJJVFMXHZCR-VIFPVBQESA-N 216.288 1.801 0 40 BDAB COC(=O)c1c(O)ccc(Cl)c1O 162142 TYPINQGMXRRQGD-UHFFFAOYSA-N 202.593 1.538 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNCC[C@@H]21 263619830 FIXKSCLVBGKPPJ-OUAUKWLOSA-N 240.347 1.899 0 40 BDAB CCN(CC)CC(=O)Nc1ccc(N)c(C)c1 8703602 COUVCLHYGDKDJQ-UHFFFAOYSA-N 235.331 1.858 0 40 BDAB CN(C)c1cc(CN[C@@H]2CCCC[C@H]2O)ccn1 828627086 SPRCVGDRABNUQT-CHWSQXEVSA-N 249.358 1.541 0 40 BDAB CC(=O)N1CCN(CC2CCCC2)CC1 41225043 UFXHJTJFPNMPMY-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB CCOC(=O)[C@@H](C)N1C[C@H](C)O[C@@H](C)C1 169619797 VRPVHBYXXVIEBV-LPEHRKFASA-N 215.293 1.047 0 40 BDAB CCOC(=O)c1ccc(C(=O)COC(C)=O)o1 575361869 PPRIRDUGVYYPTC-UHFFFAOYSA-N 240.211 1.202 0 40 BDAB CC(C)[C@H]1CCc2n[nH]c(C(=O)O)c2C1 81558800 BOKPNZAWVOVNEK-ZETCQYMHSA-N 208.261 1.869 0 40 BDAB O=C(O)/C=C/c1ccc(C(=O)NC2CC2)cc1 20227478 FFXXWFKUBVGRPU-FPYGCLRLSA-N 231.251 1.677 0 40 BDAB in-vitro O=C(O)c1ccnc(OCC2CCNCC2)c1 40447891 LGDZBADVAMQLRW-UHFFFAOYSA-N 236.271 1.158 0 40 BDAB O=C(NCC[C@H]1CCCO1)c1ccncc1 40511978 HFBYLUPIJJWWRD-LLVKDONJSA-N 220.272 1.381 0 40 BDAB C[C@H]1C[C@H](NCc2ccnn2C)CCO1 69891295 LRWOUURLVRSKOV-VHSXEESVSA-N 209.293 1.077 0 40 BDAB CN(C)S(=O)(=O)Nc1ccc(F)cc1 373368 RCXGXGLHRACFCR-UHFFFAOYSA-N 218.253 1.044 0 40 BDAB Cc1cccc(CC(=O)Nc2cc[nH]n2)c1 52136744 HZKAAIZGGHHKHU-UHFFFAOYSA-N 215.256 1.899 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2F)O1 1564803 RXSACLWQEKULLL-XCBNKYQSSA-N 224.187 1.515 0 40 BDAB CN(C)CCOC(=O)[C@H](O)C1CCCCC1 1669009 JKMBHAQBJSWPIK-LLVKDONJSA-N 229.320 1.032 0 40 BDAB O=C1Nc2ccccc2S[C@]1(O)C(F)(F)F 2479686 KHRNGIQQQUTMTJ-QMMMGPOBSA-N 249.213 1.982 0 40 BDAB Cc1cc(N2CCC(C)CC2)n2ncnc2n1 6189326 CTSLUHQZZNDMET-UHFFFAOYSA-N 231.303 1.669 0 40 BDAB Cc1cccc(N2C(=O)c3nccnc3C2=O)c1 6737373 DFGGOPMCWGYGKN-UHFFFAOYSA-N 239.234 1.586 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)Cn2cncn2)[C@@H]1C 32908524 GEOCMOYINXASEF-GMTAPVOTSA-N 236.319 1.219 0 40 BDAB C[C@H]1CN(Cc2ccnc(N)c2)CC(C)(C)O1 52727579 LVQMQGCXFRAPIJ-JTQLQIEISA-N 235.331 1.663 0 40 BDAB NS(=O)(=O)c1ccc2c3c(cccc13)CC2 108491161 HTBNZFIPMFIJBP-UHFFFAOYSA-N 233.292 1.586 0 40 BDAB Oc1nc2c3c4c(sc3ncn2n1)CCC4 12322310 NCPKKQBVQBQNHW-UHFFFAOYSA-N 232.268 1.533 0 40 BDAB C[C@@H](OC(=O)c1ccco1)C(=O)NC1CC1 22527363 OYHNTORCVQDYNF-SSDOTTSWSA-N 223.228 1.104 0 40 BDAB CC(C)[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1 57160100 COZIWVUUCQSSFI-ZWNOBZJWSA-N 249.310 1.987 0 40 BDAB CNCCCNCc1ccccc1OC 57362442 XIRCJZZAXJOJRL-UHFFFAOYSA-N 208.305 1.394 0 40 BDAB Cc1[nH]c(=O)[nH]c(=O)c1NCCc1ccccc1 1443193 RCEDSLVXIAAKDT-UHFFFAOYSA-N 245.282 1.026 0 40 BDAB c1cnc(N2CCO[C@H]3CCCC[C@H]32)nc1 107150731 USLFZHAQIXFRAG-MNOVXSKESA-N 219.288 1.624 0 40 BDAB CNC(=O)COC(=O)c1oc2ccccc2c1C 3294845 SADJLAIVGZJVLG-UHFFFAOYSA-N 247.250 1.644 0 40 BDAB Cc1cccc(NC(=O)NC[C@@H](C)O)c1 10025324 QFOXYLDIUPNMPJ-SECBINFHSA-N 208.261 1.497 0 40 BDAB CN(C)c1ccc(N2CCC(=O)CC2)cc1 36335621 DAXJTBZHIRDHDT-UHFFFAOYSA-N 218.300 1.922 0 40 BDAB in-vitro CCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 2583260 IWSAURYTXKUSGI-YUMQZZPRSA-N 247.291 1.389 0 40 BDAB NC(=O)COc1c(F)c(F)cc(F)c1F 3425027 BDUVUABDLTWPCH-UHFFFAOYSA-N 223.125 1.107 0 40 BDAB COC(=O)c1ccc(F)c(NC(=O)C2CC2)c1 12984692 DDXUEBUMKPHNNL-UHFFFAOYSA-N 237.230 1.961 0 40 BDAB CC(C)CNC(=O)c1cnn(-c2ccccc2)n1 13015615 YKKGELDXDJPABE-UHFFFAOYSA-N 244.298 1.653 0 40 BDAB O=C(C1CCC1)N1CCC2(CC1)OCCO2 32765325 MUJKOVZKVKIIMK-UHFFFAOYSA-N 225.288 1.152 0 40 BDAB CCOC(=O)[C@H](C)NCc1ccsc1 49368441 XZRVZOIJGWGYNU-QMMMGPOBSA-N 213.302 1.789 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 4102135 DSIJZEFRTBQDCQ-SECBINFHSA-N 225.288 1.642 0 40 BDAB in-vitro CC(C)(C)C(=O)Cn1nnc2ccccc2c1=O 4512005 WRGMKWHEBFKLDV-UHFFFAOYSA-N 245.282 1.407 0 40 BDAB O=C(OCc1ccccc1)N1CCNCC12CC2 66354491 CNFXCAIYBBEOLR-UHFFFAOYSA-N 246.310 1.761 0 40 BDAB in-vitro CCc1nonc1NC(=O)c1ccco1 6743395 BAJSIGLVZJZDNV-UHFFFAOYSA-N 207.189 1.477 0 40 BDAB N[C@H](CCc1c[nH]c2ccccc12)C(=O)O 6864822 ADJZXDVMJPTFKT-SNVBAGLBSA-N 218.256 1.512 0 40 BDAB in-vitro CCCC(=O)Nc1ccc(-n2cnnn2)cc1 9218881 KVUHXXHQPFNUCF-UHFFFAOYSA-N 231.259 1.401 0 40 BDAB O=C([C@@H]1Cc2ccccc21)N1CC[C@H](CO)C1 90985161 WNFMZRNNHZRFRI-GXFFZTMASA-N 231.295 1.167 0 40 BDAB CN1C(=O)[C@H](N)c2cc(Br)ccc21 19944176 QRMFCHHYDJJHOI-MRVPVSSYSA-N 241.088 1.425 0 40 BDAB in-vitro O=C(O)[C@H]1CCCCN1Cc1cccnc1 8699122 ACECDLPKCIEZPM-LLVKDONJSA-N 220.272 1.521 0 40 BDAB in-vitro c1cnc(N2CC[C@@]3(CCOC3)C2)cn1 96462122 ITTBXBSSJHVWJS-LLVKDONJSA-N 205.261 1.093 0 40 BDAB O=C(NCCCn1cccn1)c1ccco1 27928358 YBEKLBRMGCQLTO-UHFFFAOYSA-N 219.244 1.296 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCNC1(C)C 84237376 RULNNSQJZAXQCZ-MRVPVSSYSA-N 214.309 1.652 0 40 BDAB O=C(Cc1cccnc1)NCc1ccccc1 74724291 WJUVWAAHMKQPRZ-UHFFFAOYSA-N 226.279 1.941 0 40 BDAB CCN1CCN2C(=O)c3ccccc3[C@H]2C1 39334864 HVIVBSWTWQQDJO-GFCCVEGCSA-N 216.284 1.519 0 40 BDAB C[C@H]1C[C@@H](C(=O)OC(C)(C)C)[C@H](CCO)CN1 66055295 XNKLPUQQLCCQIQ-HBNTYKKESA-N 243.347 1.325 0 40 BDAB O=Cc1cc(Br)cc(C=O)n1 26898840 CUDCTXANKYTJTD-UHFFFAOYSA-N 214.018 1.469 0 40 BDAB NC[C@]1(CO)C[C@H]1c1ccc(F)cc1F 62713700 ABOJKCPQWAENOQ-ONGXEEELSA-N 213.227 1.390 0 40 BDAB CN1C(=O)C[C@](C)(C(=O)O)c2cccc(F)c21 62712447 LRURYWQHNSMBRU-LBPRGKRZSA-N 237.230 1.535 0 40 BDAB Cc1ccc(CN(C(=O)[C@H](C)N)C2CC2)cc1 37809016 YAABDDSCTSBUNG-NSHDSACASA-N 232.327 1.833 0 40 BDAB CNc1ccc([C@@H]2CCCCN2C=O)cn1 72212508 HMQNKENMCPIOII-NSHDSACASA-N 219.288 1.807 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@@H](C(F)F)C1 74942251 LAVXOMKPCHCIBF-SSDOTTSWSA-N 236.262 1.460 0 40 BDAB CC(C)C(=O)CNC(=O)OC(C)(C)C 39091314 DJCKBSARRCKOLD-UHFFFAOYSA-N 201.266 1.736 0 40 BDAB COc1cccc([C@@H]2NCC[C@@H]2C(=O)O)c1 75421848 BEQFGVOUHJNOCT-QWRGUYRKSA-N 221.256 1.430 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](C1)N2 38343333 WFPATFQNPHQQIG-VHSXEESVSA-N 226.320 1.748 0 40 BDAB CC1(C)CC(=O)c2cnc(S)nc2C1 72415115 PRTNMOXWYVGFJG-UHFFFAOYSA-N 208.286 1.920 0 40 BDAB N[C@@H]1Cc2ccccc2N(C(=O)C(F)(F)F)C1 70195846 GKMDYWDXNPTOEE-MRVPVSSYSA-N 244.216 1.465 0 40 BDAB C[C@@H]1CCC[C@@H](NS(=O)(=O)N(C)C)[C@@H]1C 27939892 WCGMGKPNAPUWDX-OPRDCNLKSA-N 234.365 1.207 0 40 BDAB COCc1noc(-c2cccc(N)c2)n1 45894250 DZJLAJFSDXSFLQ-UHFFFAOYSA-N 205.217 1.465 0 40 BDAB O=c1c2ccccc2cnn1C[C@@H]1CCCCN1 43494176 VDBYIKWBBIYPLD-LBPRGKRZSA-N 243.310 1.539 0 40 BDAB CNC(=O)c1snnc1-c1ccc(OC)cc1 225761225 LWTHWXYEDKWXLD-UHFFFAOYSA-N 249.295 1.573 0 40 BDAB Cc1ccc(-n2ncc(C(=O)O)c2N)c(C)c1 41257051 ZKLKTEAIMLWLFO-UHFFFAOYSA-N 231.255 1.770 0 40 BDAB C1CCn2c(nnc2[C@H]2CCCNC2)C1 82304137 OWYXBQIJJQCRPC-VIFPVBQESA-N 206.293 1.081 0 40 BDAB CSC[C@H](C)NC(=O)N1CCO[C@H](C)[C@H]1C 89919900 CCKDOKQYAZKVSO-IVZWLZJFSA-N 246.376 1.557 0 40 BDAB CC(=O)c1ccc2c(c1)C1(CC1)C(=O)N2 85392551 YVGRJGXLUKGFEC-UHFFFAOYSA-N 201.225 1.873 0 40 BDAB Cc1cc(Br)cnc1N(C)N 199546060 NWOWXZPOCCBNQO-UHFFFAOYSA-N 216.082 1.462 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2C[C@@H]3[C@H]([C@@H]2O)[C@H]31 225629523 QQWNMEZVLGRHLB-CZGZKWGZSA-N 225.288 1.136 0 40 BDAB Nc1ncnc2oc(Br)cc12 145661302 ITRVLNPBRIMFJA-UHFFFAOYSA-N 214.022 1.568 0 40 BDAB CCC(=O)Nc1ccc(-n2cncn2)cn1 195580146 PAMYVYLEJNUVQO-UHFFFAOYSA-N 217.232 1.011 0 40 BDAB N[C@H]1CCCN(Cc2n[nH]c3c2CCCC3)C1 96523543 IPZDWPJGRACUGD-JTQLQIEISA-N 234.347 1.212 0 40 BDAB COC(=O)c1cnc(Br)c(O)c1 238327478 NRFZBMAPXCTBMP-UHFFFAOYSA-N 232.033 1.336 0 40 BDAB CC(C)Cn1nnc(-c2ccc(N)cc2)n1 148598987 RDRQZCPAJIWNJN-UHFFFAOYSA-N 217.276 1.578 0 40 BDAB C[C@@H](C(=O)N1CCCCC1)n1cccc(N)c1=O 95097266 WLMMGZCNLORHBE-JTQLQIEISA-N 249.314 1.004 0 40 BDAB Cc1ccncc1N(C)C[C@@H]1CCCN1 242400333 AUPAGPRASRBFRG-NSHDSACASA-N 205.305 1.578 0 40 BDAB COCCN1CCC[C@H](Cc2ncccn2)C1 257206375 BDCCUAYCOWPKPK-GFCCVEGCSA-N 235.331 1.378 0 40 BDAB COC(=O)[C@@]1([C@@H](C)O)CC(c2ccccc2)=NO1 34414069 WTYBMMOGDXGRKE-RNCFNFMXSA-N 249.266 1.104 0 40 BDAB CO[C@H]1C[C@H](NC(=O)c2cc(C)co2)C1 718571900 RCZNPKYYCYQYLV-KYZUINATSA-N 209.245 1.495 0 40 BDAB CCOC(=O)N1CCC[C@@H](C(=O)NC2CC2)C1 44597213 XUZWFHUJDJRUCX-SECBINFHSA-N 240.303 1.134 0 40 BDAB C=CC(=O)N1CCC(n2cccc2C(=O)O)CC1 54441633 ONBYRMBQBPQECN-UHFFFAOYSA-N 248.282 1.536 0 40 BDAB NNc1nccnc1C(F)(F)C(F)(F)F 91252257 KRSVEBQTXQUQSW-UHFFFAOYSA-N 228.124 1.416 0 40 BDAB c1cc(CNCCc2cscn2)ccn1 82626297 KRMPSQIKDNHFAC-UHFFFAOYSA-N 219.313 1.870 0 40 BDAB COc1cc(F)cc(NS(=O)(=O)N(C)C)c1 96469276 DNKOKCWOMPSEII-UHFFFAOYSA-N 248.279 1.053 0 40 BDAB Nc1cc(-c2cncc(Br)c2)[nH]n1 146380960 HELGAHLRYSLWTH-UHFFFAOYSA-N 239.076 1.816 0 40 BDAB C[C@H]1CCCCN1C(=O)CC1CCNCC1 19483841 AZTYLAURSGBYRB-NSHDSACASA-N 224.348 1.777 0 40 BDAB Cc1cn[nH]c1[C@H]1CCCN(Cc2cnc[nH]2)C1 205682472 JQIPIFNWRXFEID-NSHDSACASA-N 245.330 1.821 0 40 BDAB Cc1c(Cl)cc(F)cc1S(N)(=O)=O 129003 GQXCKIZUZLAIPV-UHFFFAOYSA-N 223.656 1.435 0 40 BDAB C[C@@H]1CN(Cn2c(=O)oc3ccccc32)CCO1 24529105 PMBBVZWGBXWLLX-SNVBAGLBSA-N 248.282 1.273 0 40 BDAB CCCCn1c(=O)ccc2c(OC)ncnc21 245171806 XVUHPLXUCAVINB-UHFFFAOYSA-N 233.271 1.600 0 40 BDAB COC(=O)NC[C@H](c1ccco1)n1cccn1 575614419 SFZRVYMQCHQGAA-SECBINFHSA-N 235.243 1.422 0 40 BDAB Cc1cc(C=O)c(C)c(CN2CCN(C)CC2)c1 23094358 GSYJRHVPEFTAQI-UHFFFAOYSA-N 246.354 1.863 0 40 BDAB in-vitro Nc1cccn2c(-c3ccccc3)nnc12 31862662 PERIUCDMXNUSPG-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB CC[C@](O)(COC(N)=O)c1ccccc1 375 WAFIYOULDIWAKR-NSHDSACASA-N 209.245 1.380 0 40 BDAB in-man CC(=O)[C@H]1C[C@H](c2ccccc2)C(=O)O1 487801 MQUNWUCIENKGJI-GHMZBOCLSA-N 204.225 1.675 0 40 BDAB biogenic Nc1cccc(OCCN2CCCC2)c1 19731866 YJDXLUSVVAGFFS-UHFFFAOYSA-N 206.289 1.743 0 40 BDAB in-vitro Nc1ccccc1S(=O)(=O)NC1CCCC1 873666 GFXIUBNXOUNPOL-UHFFFAOYSA-N 240.328 1.490 0 40 BDAB CCN(CC)CC[C@H](CN(C)C)C(C)=O 1717663 DBLBQOUFFYCZBL-GFCCVEGCSA-N 214.353 1.485 0 40 BDAB COC(=O)[C@]12CC[C@](C)([C@@H](O)C1)C2(C)C 3865940 AHPQOPKHAHUIPN-AXTRIDKLSA-N 212.289 1.737 0 40 BDAB Cn1cc([C@@H](N)C(=O)O)c2ccccc21 4204120 BQGLTWZZGBBPGT-SNVBAGLBSA-N 204.229 1.263 0 40 BDAB CC[C@H](O)/C=C1\OC(=O)c2ccccc21 36467108 RAGLCXMIVOLFJJ-CLUBXZQOSA-N 204.225 1.969 0 40 BDAB biogenic CC(C)c1nnc(NC(=O)CCC(=O)O)s1 569929 CEKLMAPAJFPHMI-UHFFFAOYSA-N 243.288 1.465 0 40 BDAB in-vitro O=S1(=O)C[C@H]2Sc3ccccc3N[C@@H]2C1 22162224 BXIREEMUPPYSFS-PSASIEDQSA-N 241.337 1.370 0 40 BDAB Cc1nc2ncnn2c(N)c1-c1cccs1 9290055 QTBQVKAAFQVTMA-UHFFFAOYSA-N 231.284 1.743 0 40 BDAB COCC(=O)NC[C@@H](C)N(C)c1ccccc1 46951331 COOXZOBPESAXLW-LLVKDONJSA-N 236.315 1.274 0 40 BDAB C[C@H](CNC(=O)c1ccc2c(c1)CCO2)C(=O)O 54310181 IWQMQOPIIPBEGN-MRVPVSSYSA-N 249.266 1.072 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1ccco1 42511230 BQGLIRHFILMSKR-VIFPVBQESA-N 219.244 1.295 0 40 BDAB O=C(CCn1cncn1)NCc1cccs1 23404910 NSXCCBJQIZJGEM-UHFFFAOYSA-N 236.300 1.046 0 40 BDAB Cc1ccc(N)cc1NC(=O)C1CCOCC1 42768208 QDVRUFYPDNJQCK-UHFFFAOYSA-N 234.299 1.942 0 40 BDAB Fc1cccc(O[C@@H]2C[C@@H]3CNCCN3C2)c1 107915974 NOXHOBVVJWJJLT-DGCLKSJQSA-N 236.290 1.251 0 40 BDAB CCOC(=O)C(=O)CC(=O)c1cccc(F)c1 100025942 WSBMAIRNVYYQKO-UHFFFAOYSA-N 238.214 1.531 0 40 BDAB CCOC(=O)c1cccc(CCCN)c1 44280747 FIBJSLFCJCOJNQ-UHFFFAOYSA-N 207.273 1.755 0 40 BDAB Oc1cc(C(F)F)nn1-c1ccccn1 108313426 NGHWGMXLHOMGKT-UHFFFAOYSA-N 211.171 1.911 0 40 BDAB COc1ccc(-c2cnn3c(N)ncnc23)cc1 20153842 WZDCYGJBJREUEY-UHFFFAOYSA-N 241.254 1.382 0 40 BDAB COCCN1CCC(c2cc[nH]n2)CC1 58404122 NARULFLVLPRYBB-UHFFFAOYSA-N 209.293 1.236 0 40 BDAB OCCSc1nnc2c(n1)[nH]c1ccccc12 3310826 TZOWJHJCNKINCX-UHFFFAOYSA-N 246.295 1.591 0 40 BDAB Cc1cccc(C(=O)O[C@@H](C)C(N)=O)c1C 3451948 BORKMBVOJCXXGD-VIFPVBQESA-N 221.256 1.334 0 40 BDAB COC(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2C)cc1 3411400 ZQJIMASQXOTSAU-SKDRFNHKSA-N 247.294 1.745 0 40 BDAB CC(=O)Nc1ccc(C(=O)NC2CC2)s1 12909608 JPNIRWVKQUVVOA-UHFFFAOYSA-N 224.285 1.599 0 40 BDAB NCc1cncc(-c2ccc(O)cc2)c1 82638684 FJKKYFPBOXKBSH-UHFFFAOYSA-N 200.241 1.913 0 40 BDAB CN1CCN(N[C@H]2CCc3ccccc3C2)CC1 19169912 QSFWHKPHNUQYAP-HNNXBMFYSA-N 245.370 1.296 0 40 BDAB Cc1cc(N2CCC[C@@H](N)C2)nc(C)n1 90225637 JDXUDOOOELZRMX-SNVBAGLBSA-N 206.293 1.021 0 40 BDAB in-vitro CC1(C)[C@@H](C(=O)Nc2cccnc2)[C@H]1C(=O)O 71280404 GISIRJNNDCHWTO-BDAKNGLRSA-N 234.255 1.377 0 40 BDAB CC(C)NC(=O)NC(=O)CN1CCCCCC1 7781694 JHAFMALYWXXSHF-UHFFFAOYSA-N 241.335 1.097 0 40 BDAB Cc1cccc(CO[C@H]2CO[C@@]3(CCNC3)C2)n1 306130075 IVUPUFFTECKHQX-KGLIPLIRSA-N 248.326 1.428 0 40 BDAB O=C(O)c1cccc(CNC(=O)C2CC=CC2)c1 85159729 NBPHMPUEAXOKGU-UHFFFAOYSA-N 245.278 1.967 0 40 BDAB CCN1CCC[C@H]1CN(C)CCCC(=O)O 86189111 UGMISGDKQJDRPV-NSHDSACASA-N 228.336 1.267 0 40 BDAB CCOC[C@H]1CNCc2c1cnn2CC 306130971 JTUKSMDXUNGVDN-SECBINFHSA-N 209.293 1.126 0 40 BDAB Cc1cc(=O)[nH]c(COc2ccccc2N)n1 78400847 YROYZHXZZJDEPQ-UHFFFAOYSA-N 231.255 1.240 0 40 BDAB COC(=O)c1cccc(-n2cnc(C)c2)c1 139867666 XADHIERRCYKPBO-UHFFFAOYSA-N 216.240 1.967 0 40 BDAB CCn1c(-c2ccccc2C)noc1=O 60349869 YAPVSOBUTMHQGA-UHFFFAOYSA-N 204.229 1.832 0 40 BDAB C[C@@H]1N[C@H](C(=O)O)C[C@H]2c3ccccc3N[C@H]12 3847243 CNOJBKFHSAESSQ-JMWNJNDNSA-N 232.283 1.399 0 40 BDAB biogenic COC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 35959494 BURUOSVFDDMBSV-LLVKDONJSA-N 247.294 1.829 0 40 BDAB CN(C)C(=O)[C@H]1C[C@H](O)c2cc(F)ccc2O1 72220797 FACDZWGGGWMJJI-GXSJLCMTSA-N 239.246 1.098 0 40 BDAB N[C@@H](Cc1cccc(OC(F)(F)F)c1)C(=O)O 33597847 NIONQVYUGGCUHI-QMMMGPOBSA-N 249.188 1.540 0 40 BDAB CN1C(=O)N=C(O)/C1=C/c1ccncc1 33368633 RONCELJTPMKJKA-VURMDHGXSA-N 203.201 1.444 0 40 BDAB Cc1cc(C(=O)NC2CCCC2)nn1C 27970933 KCGVYNRSTOZCKG-UHFFFAOYSA-N 207.277 1.401 0 40 BDAB CC(C)[C@H](N)CNC(=O)OC(C)(C)C 39091356 YWAMFTBALAAREO-MRVPVSSYSA-N 202.298 1.494 0 40 BDAB CCN(CC)C(=O)CN1CCC[C@H](C)C1 78821908 ZNQGGPXIPHFCBJ-NSHDSACASA-N 212.337 1.587 0 40 BDAB C[C@@H](N[C@@H](c1ccccc1)C1CCC1)C(N)=O 78516436 RGYMAUIWAGBNCR-MFKMUULPSA-N 232.327 1.991 0 40 BDAB CCc1ccccc1-n1nnnc1Cl 72220711 DDRQPDTZMMDKGR-UHFFFAOYSA-N 208.652 1.878 0 40 BDAB CN1CCc2c(c3ccccc3n2CC(=O)O)C1 218715467 RCLDSLTZRUAFFZ-UHFFFAOYSA-N 244.294 1.714 0 40 BDAB Cc1ccnc([C@@H]2CCN(c3ccncn3)C2)n1 72381947 JFKSPNIMHCDNNI-LLVKDONJSA-N 241.298 1.569 0 40 BDAB CCONC(=O)Cc1ccc(Cl)cc1 12552289 KZYIVTOYLSSCJY-UHFFFAOYSA-N 213.664 1.950 0 40 BDAB O=C(c1ccnc2ccccc12)N1CCNCC1 82306626 DRZIOUNBVQLACL-UHFFFAOYSA-N 241.294 1.280 0 40 BDAB CC1=C(N)C2(CCCCC2)N(C)S1(=O)=O 222554988 LUPGGYIEVOIDSX-UHFFFAOYSA-N 230.333 1.155 0 40 BDAB CCOC(=O)CC(=O)CC(OCC)OCC 196275597 MEUWDIPNEGSWNH-UHFFFAOYSA-N 232.276 1.298 0 40 BDAB CC(C)N(C[C@H]1C[C@H]1C)S(C)(=O)=O 89922096 AXCMWABINCBFSQ-RKDXNWHRSA-N 205.323 1.312 0 40 BDAB COc1ccc([C@]2(C)NC(=S)N(C)N2)cc1 225346832 XWDNANHLOQFWLT-LLVKDONJSA-N 237.328 1.192 0 40 BDAB CN1Cc2cccc(Br)c2CC1=O 96102454 CESVRKKNEIEJKW-UHFFFAOYSA-N 240.100 1.964 0 40 BDAB CC/C=C(\C)[C@H](O)[C@H]1COC(C)(C)O1 95611772 SVBXDATUNNKPJT-ZQMPTTJKSA-N 200.278 1.855 0 40 BDAB COc1c(Cl)ccc(C(N)=O)c1F 91252290 PGFYDZXJRFHQTG-UHFFFAOYSA-N 203.600 1.587 0 40 BDAB Cc1ccc(CN2CCCC[C@H]2CN)cn1 96523615 KQASOOUAYSDJEF-ZDUSSCGKSA-N 219.332 1.703 0 40 BDAB CCC[C@H](C)N1CCS(=O)(=O)C[C@@H](C)C1 249212140 DCDNZGDUOVHCKT-QWRGUYRKSA-N 233.377 1.542 0 40 BDAB Nc1ccc2ccn(Cc3ncc[nH]3)c2c1 257197870 LVMZZUXERKMTSK-UHFFFAOYSA-N 212.256 1.995 0 40 BDAB CCn1ncc(NCc2ccn(C)n2)c1C 256050484 FENVCRKSMQXJCB-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CO[C@@H]1CC[C@@H](NC(=O)c2ccsc2)[C@H]1O 257245442 IPNZVZRQDBWQHX-OPRDCNLKSA-N 241.312 1.016 0 40 BDAB CC(=O)c1cc2ncc(C(=O)O)cc2[nH]1 72322425 KRJQHKCVWYITBS-UHFFFAOYSA-N 204.185 1.464 0 40 BDAB Cc1nc2cc(NC(=O)NCCO)ccc2o1 298610264 FXRHREZFYKYAFR-UHFFFAOYSA-N 235.243 1.250 0 40 BDAB Cc1noc(CNC(=O)CC2CCCCC2)n1 44454064 DVDNXZSWXKVLER-UHFFFAOYSA-N 237.303 1.965 0 40 BDAB O=Cc1nccnc1SC(F)(F)F 95918502 KMYWQRFQIMTFNJ-UHFFFAOYSA-N 208.164 1.901 0 40 BDAB CCN(CC)C(=O)NC[C@@H](C)C[C@@H](C)O 89967705 LGNGMCGSKZEOGT-VHSXEESVSA-N 216.325 1.445 0 40 BDAB C[C@H](C(=O)O)S(=O)(=O)Cc1ccccc1 17021092 CONBEYHMCLMRJX-MRVPVSSYSA-N 228.269 1.075 0 40 BDAB COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@H]1O 13461548 VJCNEDVMYQCMBK-SMDDNHRTSA-N 248.278 1.436 0 40 BDAB endogenous,in-man N[C@H](CS/C(Cl)=C\Cl)C(=O)O 17147381 PJIHCWJOTSJIPQ-NEEJPGSVSA-N 216.089 1.408 0 40 BDAB CCOC(=O)N1CCc2ccc(N)cc21 19874911 QQWWYHCZKAQBOF-UHFFFAOYSA-N 206.245 1.788 0 40 BDAB CC(C)CN1C[C@H](C(=O)NCC2CC2)CC1=O 40504337 XYRQPTHOUWLEMM-LLVKDONJSA-N 238.331 1.017 0 40 BDAB CN(Cc1ccccc1)C(=O)C1=COCCO1 50123927 IAQUKUJOCUAEOS-UHFFFAOYSA-N 233.267 1.533 0 40 BDAB CCn1ccn(-c2cccc(C)c2)c(=O)c1=O 2086939556 FMEWKBLUCWLOFJ-UHFFFAOYSA-N 230.267 1.328 0 40 BDAB CN(c1ncc(Cl)cn1)[C@@H]1CC[C@H]1O 585298372 URWAKZGBCZPJPN-HTQZYQBOSA-N 213.668 1.090 0 40 BDAB CN(c1nccs1)[C@H]1COC[C@@H]1F 585386247 WUXJKULOSNYUDL-BQBZGAKWSA-N 202.254 1.316 0 40 BDAB O=C(CNCc1ccco1)NC1CCCCC1 20056712 PEUAWINZMAGWOX-UHFFFAOYSA-N 236.315 1.818 0 40 BDAB Cc1ccc(CN2CCOCC2)cc1N 20071453 NPVCQTRILTZRCD-UHFFFAOYSA-N 206.289 1.409 0 40 BDAB in-vitro C[C@H](NC(=O)Cn1ccccc1=O)c1ccco1 40463345 JWAYPNBWEUQUQY-JTQLQIEISA-N 246.266 1.319 0 40 BDAB c1ccc(-c2noc([C@H]3CCCO3)n2)nc1 87098 BLGPRFNQGCCJCY-SECBINFHSA-N 217.228 1.983 0 40 BDAB Cn1nccc1C(=O)N1CCc2ccccc21 133284 QOLSCYHBYYZFNC-UHFFFAOYSA-N 227.267 1.623 0 40 BDAB O=C(O)[C@@H](Cc1ccccc1)NC1CC1 37183631 ULAUUWLHNYSRAV-LLVKDONJSA-N 205.257 1.434 0 40 BDAB O=C(NCC[C@H]1CCCNC1)c1ccsc1 82486871 XSLUNJCBZDOCPQ-SNVBAGLBSA-N 238.356 1.868 0 40 BDAB CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)C 60619851 HAERSVLPPHJSPX-CYBMUJFWSA-N 246.310 1.048 0 40 BDAB O=S1(=O)C[C@@]2(N3CCCCC3)CCCC[C@@H]21 1725413 OOLYUTFOHFXSLT-RYUDHWBXSA-N 243.372 1.582 0 40 BDAB CC(C)[C@@H](OC=O)C(C)(C)COC=O 2046270 JJSQUEVEQCZSTG-SECBINFHSA-N 202.250 1.383 0 40 BDAB O=C(O)c1cc2n(n1)[C@@H](C(F)(F)F)CCN2 4294567 YLBIZNHNPLOPDX-RXMQYKEDSA-N 235.165 1.500 0 40 BDAB CCOC(=O)[C@H]1CCCN(c2ncccc2N)C1 52508110 BCOSJEMPNCZGRB-JTQLQIEISA-N 249.314 1.443 0 40 BDAB CCc1ccc(C[C@H](N)C(=O)O)c(OC)c1 6168685 YTAINUMITUJWCF-JTQLQIEISA-N 223.272 1.212 0 40 BDAB COc1c(C)cc(C)cc1C[C@@H](N)C(=O)O 6201410 HBGDDRBHYRGQOO-SNVBAGLBSA-N 223.272 1.266 0 40 BDAB COc1ccc(NC(=S)Nn2cnnc2)cc1 7522129 VBIUNNFOISCXGF-UHFFFAOYSA-N 249.299 1.227 0 40 BDAB c1ccc2c(c1)CCN2[C@@H]1CCCNC1 37246793 AWKUYUQUENNUOA-GFCCVEGCSA-N 202.301 1.801 0 40 BDAB CNC(=O)Cn1c(C)cc(=O)c2cccc(C)c21 522544 NHNCQZJTQJLQAU-UHFFFAOYSA-N 244.294 1.364 0 40 BDAB CCOc1ccccc1CN1CC[C@@H](N)C1 50227804 DTFIYULXVYIYQR-GFCCVEGCSA-N 220.316 1.618 0 40 BDAB COC[C@H](C)NC(=O)Nc1ccccc1OC 18177928 PGFIBZRHXNGSNS-VIFPVBQESA-N 238.287 1.852 0 40 BDAB Cc1ccc(NC(=O)c2c[nH]nc2N)cc1C 9238207 CJIIYDRTLHCOOH-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB CC(C)[C@@H]1NC(=O)c2ccccc2N(C)C1=O 21005809 FLCISOJUOSBDQY-NSHDSACASA-N 232.283 1.417 0 40 BDAB Cc1ccc(C2=N/C(=C/N(C)C)C(=O)O2)cc1 1397914 CFEDQSBXLMNVQP-DHZHZOJOSA-N 230.267 1.701 0 40 BDAB CN[C@@H]1CCCN([C@H](C)c2cnccn2)C1 101632370 WZFJIVAORYKBMY-GHMZBOCLSA-N 220.320 1.221 0 40 BDAB C[C@H]1CN(C(=O)C(C)(C)C)C[C@H]1N(C)C 76051046 TUFQDSFFIVZTOA-VHSXEESVSA-N 212.337 1.441 0 40 BDAB Fc1ccc(CN2CCNCC2)s1 67802931 JLVCTEVGLQEPSM-UHFFFAOYSA-N 200.282 1.292 0 40 BDAB NC1CCN(Cc2ccnc(Cl)c2)CC1 52709500 SDVCVMKQMDWZSR-UHFFFAOYSA-N 225.723 1.658 0 40 BDAB C[C@@H]1CCC[C@H](N2C[C@@H](C(=O)O)CC2=O)[C@@H]1C 12504739 DFUFTEQOJINPSJ-ZNSHCXBVSA-N 239.315 1.744 0 40 BDAB N[C@H](C(=O)O)[C@@H](Cc1ccccc1)c1c[nH]cn1 26892248 UDRASQJARDGTGR-JQWIXIFHSA-N 245.282 1.148 0 40 BDAB CC(C)(C)C(=O)N1CCSC1=S 36420615 QPFBZLPXTOTDIF-UHFFFAOYSA-N 203.332 1.893 0 40 BDAB in-vitro Cc1n[nH]cc1CNC(=O)NC1CCCCC1 37991755 PJUJDSFOAUSRLS-UHFFFAOYSA-N 236.319 1.850 0 40 BDAB Nc1ccc(N2CCSCC2)cc1C(=O)O 37930108 BRWQPQXXGYZVMH-UHFFFAOYSA-N 238.312 1.520 0 40 BDAB in-vitro CN(Cc1ccco1)C(=O)c1ccccn1 13021078 GMCPDDUPOUBJDF-UHFFFAOYSA-N 216.240 1.947 0 40 BDAB O=S(=O)(O)CCCc1ccc(F)cc1 49582070 MPQHSGVLXLYLMF-UHFFFAOYSA-N 218.249 1.646 0 40 BDAB O=C(NC[C@H]1CCCCN1)c1ccccc1 19263592 CQDZPECTECONTE-GFCCVEGCSA-N 218.300 1.559 0 40 BDAB in-vitro CCCN(CCC)C(=O)[C@@H]1CCCNC1 19413526 IFOGRTARYAMRPA-LLVKDONJSA-N 212.337 1.635 0 40 BDAB Cc1ccc(C)c(-n2nnnc2S)c1 6556679 ABHXMIIPBQNZTK-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB in-vitro CCCC[C@H](CC)COC[C@H](O)CN 20513506 ZTFVNXZDADBUST-WDEREUQCSA-N 203.326 1.539 0 40 BDAB Nc1ncc2c(n1)CCN(Cc1ccccc1)C2 15525227 ORTCKHSUDJFKQL-UHFFFAOYSA-N 240.310 1.617 0 40 BDAB Cc1cccc(C(=O)NCCC(=O)NC2CC2)c1 15586756 LQVPWSLTRJUGFV-UHFFFAOYSA-N 246.310 1.394 0 40 BDAB COCCN(C)C(=O)NOCc1ccccc1 71799727 AKYKGEQGFATPDA-UHFFFAOYSA-N 238.287 1.406 0 40 BDAB CO[C@@]1(C)C[C@H](NC2CCOCC2)C1(C)C 72926265 AQYPVTGCWRYHKJ-AAEUAGOBSA-N 227.348 1.959 0 40 BDAB CC(=O)NCCCS(=O)(=O)c1cccs1 95977407 FVASUZNXFLRNLL-UHFFFAOYSA-N 247.341 1.048 0 40 BDAB CCOC(OCC)c1nnc(SC)n1C 95984517 SCEFNKXNAXQWKG-UHFFFAOYSA-N 231.321 1.609 0 40 BDAB Cc1noc(C)c1Cn1nc2ccccn2c1=O 89532463 OJTVXIFWPMETGV-UHFFFAOYSA-N 244.254 1.149 0 40 BDAB C[C@@H]1[C@@H](CN)CN1C(=O)OC(C)(C)C 307402000 JQGCIJZZYBZQOY-SFYZADRCSA-N 200.282 1.201 0 40 BDAB Cc1cnc(NC2CCCCC2)n(N)c1=O 408980330 QPCSZWSDTJJAIC-UHFFFAOYSA-N 222.292 1.010 0 40 BDAB C[C@H]1CN(C(=O)CCC2CCCC2)CCN1 67799326 IGVPCETVEVOYFJ-NSHDSACASA-N 224.348 1.777 0 40 BDAB COc1ccccc1Cn1cnc(C(=O)O)c1 71535808 LMGLPVVHBVDIRF-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB COC(=O)[C@]12CC[C@@](C)([C@@H]1C(=O)O)C2(C)C 218261082 VPMKDMPRGDBLAQ-QILRFPOHSA-N 226.272 1.687 0 40 BDAB COC(=O)c1ccc(OC(F)F)c(N)c1 37290004 LCEMBOBEHVOLKJ-UHFFFAOYSA-N 217.171 1.657 0 40 BDAB NNc1nc2c(F)ccc(F)c2s1 34936102 OOQCIAPPIAUBDM-UHFFFAOYSA-N 201.201 1.860 0 40 BDAB OC[C@H]1Cc2c([nH]c3ccccc23)CN1 39628271 SLRQJRPWAKPLJN-MRVPVSSYSA-N 202.257 1.175 0 40 BDAB CC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1 32739403 RQZZBOWSAZMHQP-SNVBAGLBSA-N 244.298 1.807 0 40 BDAB CC(C)C[C@H]1C(=O)NCCN1Cc1cc[nH]c1 188912089 JYFHFZRQQZRFNH-LBPRGKRZSA-N 235.331 1.361 0 40 BDAB C[C@@H](c1ccc(F)cc1)N(C)CC(=O)O 79421348 UGKJYJLDMCHGON-QMMMGPOBSA-N 211.236 1.903 0 40 BDAB Cn1c2c(c3ccccc31)C[C@@H](C(=O)O)C2 82968036 QELWNJGYPKKMIZ-MRVPVSSYSA-N 215.252 1.978 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@@H]2CC(=O)[C@@H]1C2 225505518 JKPPLSZNFJJAHB-HLTSFMKQSA-N 210.273 1.943 0 40 BDAB Cc1cc(Cl)cc(C)c1OCC(N)=O 48404184 NPNIRJONKXPTFQ-UHFFFAOYSA-N 213.664 1.821 0 40 BDAB CNC(=O)c1ccc(OC)c(COC(C)C)c1 224421025 YQYHDENZDUDELW-UHFFFAOYSA-N 237.299 1.980 0 40 BDAB CN1CCC[C@H](CO)[C@@H]1c1cccnc1 96515816 PEGYGTJMLPKERQ-NEPJUHHUSA-N 206.289 1.457 0 40 BDAB O=C(O)c1ccccc1[C@H]1NC2(CCC2)NC1=O 90661501 YXSMEPFANLLALV-SNVBAGLBSA-N 246.266 1.026 0 40 BDAB COc1cccc([C@@H](N)c2nc(C)n(C)n2)c1 95533638 OELPAZOYMPBPIL-LLVKDONJSA-N 232.287 1.180 0 40 BDAB Cc1cccnc1[C@H](N[C@@H]1CCOC1=O)C(C)C 96424405 OZXBFAFRRUYGCP-VXGBXAGGSA-N 248.326 1.992 0 40 BDAB N[C@@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1 96510434 RAIBDTZTWBNGRW-CABCVRRESA-N 246.354 1.769 0 40 BDAB CCSCCN1C(=O)N[C@H](CC(C)C)C1=O 95454297 ORKMTFHUBZNZKD-SECBINFHSA-N 244.360 1.706 0 40 BDAB CNC[C@]1(C)CCCN1C(=O)OC(C)(C)C 95742900 MVLLWEDMAQXEEC-LBPRGKRZSA-N 228.336 1.995 0 40 BDAB CC(C)CCC(=O)N[C@H](C(N)=O)c1ccccc1 41933794 VRSNEQBEAOZGNV-ZDUSSCGKSA-N 248.326 1.765 0 40 BDAB CCOC(=O)c1c(N)ncn1-c1ccccc1F 256049603 APYVTIMBPBKDKI-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB CCOC(=O)c1cnc(Cl)cc1N(C)C 261333972 YEYWKNGWVCBRPL-UHFFFAOYSA-N 228.679 1.978 0 40 BDAB CC[C@@H]1CO[C@]2(CCN(C(=O)c3cc[nH]n3)C2)C1 96089625 BUSRSKXIOUQFOA-GXFFZTMASA-N 249.314 1.441 0 40 BDAB CC(=O)OCC(=O)c1cccc(F)c1C#N 390267807 QNJQTAZUQAZJOB-UHFFFAOYSA-N 221.187 1.443 0 40 BDAB c1cnn(CCNC[C@@H]2CCCCO2)c1 42540768 XRPOGTWZENFHIA-NSHDSACASA-N 209.293 1.042 0 40 BDAB COc1cc(CN2CC[C@H](N)C2)cc(OC)c1 50227741 UHNGLBZXWIODDP-NSHDSACASA-N 236.315 1.237 0 40 BDAB in-vitro CC1(C)C(C(=O)NC2(C(=O)O)CC2)C1(C)C 96443087 GHRATAUPONHODH-UHFFFAOYSA-N 225.288 1.402 0 40 BDAB Cc1cc(C)n(-c2ncnc(C)c2C)n1 1775968232 UEDJZPUKTISZKM-UHFFFAOYSA-N 202.261 1.896 0 40 BDAB COC(=O)[C@@H](C)n1c(C)cc(C=O)c1C 20447550 VRGMKZNTDCUGDF-SECBINFHSA-N 209.245 1.651 0 40 BDAB CN1C(=O)N/C(=C/c2ccccc2Cl)C1=O 8091639 HMTLURZMERDBJJ-RMKNXTFCSA-N 236.658 1.863 0 40 BDAB O=C(COCC(F)(F)F)Nc1ccccc1O 36394568 ZXUAVKBAHBPGKH-UHFFFAOYSA-N 249.188 1.910 0 40 BDAB CCCC[C@H](CC)CNC(=O)C(=O)NCC 5421129 GSJPCRMJPLYBRP-JTQLQIEISA-N 228.336 1.455 0 40 BDAB COc1nc(-c2ccco2)oc(=O)c1C 16265036 BCRKWPQFVHURMD-UHFFFAOYSA-N 207.185 1.612 0 40 BDAB CC(=O)c1cnc2ccc3n[nH]nc3c2c1N 18188124 VJJXDZDLJLBVEG-UHFFFAOYSA-N 227.227 1.291 0 40 BDAB COC(=O)c1cnn(-c2ccc(N)cc2F)c1 168419703 AOVALQOGXULHBI-UHFFFAOYSA-N 235.218 1.380 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)C1CCC1 24997548 AEJYPTRJLNEMPP-LLVKDONJSA-N 233.315 1.714 0 40 BDAB CSCC[C@H](O)CNC(=O)c1ccccc1 1775967268 WAFYVVGWJJYQKB-NSHDSACASA-N 239.340 1.530 0 40 BDAB N[C@H]1COC[C@@H]1Oc1nccc2ccccc12 585651186 AVFJWCLWEBFLJO-RYUDHWBXSA-N 230.267 1.340 0 40 BDAB Cc1ccc(N)cc1NC(=O)[C@@H]1CCCO1 20157066 JGTJPOMJOPFRMD-NSHDSACASA-N 220.272 1.695 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)OCC(F)(F)F 40503317 LCFAZZGZAOLUNV-RXMQYKEDSA-N 241.165 1.234 0 40 BDAB Nc1cccn(Cc2ccc(F)cc2)c1=O 50445533 XQRIKLYACYCJLH-UHFFFAOYSA-N 218.231 1.618 0 40 BDAB in-vitro Cc1ccn2cc(CNC(=O)[C@H]3C[C@H]3C)nc2c1 40556300 GIDYMTKZOFGAGH-PWSUYJOCSA-N 243.310 1.915 0 40 BDAB c1ccc(Cn2nnnc2-c2ccncc2)cc1 40565745 HKDLJNVOGCXZAA-UHFFFAOYSA-N 237.266 1.783 0 40 BDAB Cc1[nH]nc(N)c1-c1ccc2c(c1)OCO2 36936208 IZMYIGVFFWARST-UHFFFAOYSA-N 217.228 1.696 0 40 BDAB CC1=NN(C(=O)C2CC2)[C@](O)(c2cccnc2)C1 269867 SXSRNJUQUWSFKY-CYBMUJFWSA-N 245.282 1.245 0 40 BDAB COc1cc(C)cc2c(=O)cc(C(=O)O)oc12 381749 QRZXSQFIWVKOEX-UHFFFAOYSA-N 234.207 1.808 0 40 BDAB c1ccc2c(c1)CCN2C[C@@H]1CCCN1 11805262 HVNNVTYFRVPRAX-LBPRGKRZSA-N 202.301 1.801 0 40 BDAB in-vitro CC[C@H](NC(=O)Cc1cccs1)C(=O)O 11889387 VGGSTAVRMYFHEU-QMMMGPOBSA-N 227.285 1.270 0 40 BDAB CSc1nc2nccc(-c3ccccn3)n2n1 1395664 ZRKQMEKQNSBFCB-UHFFFAOYSA-N 243.295 1.908 0 40 BDAB Cc1n[nH]c(=O)nc1Nc1ccc(F)cc1 11990862 FEMWSBSRPUJVRE-UHFFFAOYSA-N 220.207 1.356 0 40 BDAB Cc1cc(C)nc(NC(=O)[C@@H]2C[C@H]2C)n1 32735942 SIRJKYARBVBRDH-HZGVNTEJSA-N 205.261 1.688 0 40 BDAB COc1ccc(C[C@@H](O)CNCC(C)C)cc1 1669905 XLOXZYAARSINMQ-CYBMUJFWSA-N 237.343 1.844 0 40 BDAB CCNS(=O)(=O)c1ccc(C(C)=O)cc1 2581307 TVRVXUZQWFTWFC-UHFFFAOYSA-N 227.285 1.187 0 40 BDAB CNC(=O)c1cccc(CNc2ncccn2)c1 32803930 IFEURSPZGKTVGG-UHFFFAOYSA-N 242.282 1.448 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)c1ccc(O)nn1 32818703 PNAXWKZZDVLJKO-MRVPVSSYSA-N 247.254 1.136 0 40 BDAB CC[C@H](C)OC(=O)[C@H](O)CC(=O)O[C@H](C)CC 4726740 ZIMBBQCBXSMSPH-KXUCPTDWSA-N 246.303 1.421 0 40 BDAB O=C(NCc1ccco1)Nc1cnsn1 6322482 UBSNSGUOBBEMOT-UHFFFAOYSA-N 224.245 1.453 0 40 BDAB C=Cn1nnc(NC(=O)/C=C/c2ccco2)n1 10119639 UETTUTHIFUFDDV-AATRIKPKSA-N 231.215 1.019 0 40 BDAB COc1cc(C=O)ccc1N1CCOCC1 8702379 ASHGZUFTFJQYNU-UHFFFAOYSA-N 221.256 1.344 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCN2CCCC[C@H]12 46995558 XBIRKIVJDHTDAJ-WRWGMCAJSA-N 222.332 1.385 0 40 BDAB in-vitro CSCC(=O)Nc1ccnn1CC(C)C 41997411 XMCQVLFKULJGMJ-UHFFFAOYSA-N 227.333 1.841 0 40 BDAB Cn1c(Nn2cnnc2)nc2ccccc21 800356 GTZCLSLPEYCNPT-UHFFFAOYSA-N 214.232 1.040 0 40 BDAB Cc1ccc(C(N)=O)cc1-n1cccc1 54887918 PGZJPJJEHLHYFP-UHFFFAOYSA-N 200.241 1.885 0 40 BDAB O[C@@H]1CCN(c2nc3ccccc3s2)C1 61707643 GEQFYIZOJCJRSH-MRVPVSSYSA-N 220.297 1.867 0 40 BDAB CN(C)CCCN1CCC(=O)[C@H]2CCCC[C@H]21 1304639 XRHMZCPDNZTCHO-QWHCGFSZSA-N 238.375 1.772 0 40 BDAB CN(C)CCCNCc1ccccc1F 57362389 XXSQJRPPTRFIGY-UHFFFAOYSA-N 210.296 1.867 0 40 BDAB Nc1cc(=O)[nH]c(=S)n1Cc1ccccc1 1708253 DBXNPCRFCBVMNP-UHFFFAOYSA-N 233.296 1.536 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@H](CC1=O)C2(C)C 101102857 BVUZNVUMCIWKRM-PRHODGIISA-N 209.289 1.470 0 40 BDAB C[C@H]1C[C@@H](N2CCc3sccc3C2)C(=O)O1 36395957 NVMXUEZSJOKUPV-WCBMZHEXSA-N 237.324 1.810 0 40 BDAB C[C@@H](NCc1cnn(C)c1)[C@@H](C)n1cccn1 69490218 CWUVKBBDGDVUEX-GHMZBOCLSA-N 233.319 1.356 0 40 BDAB O=C(O)Cc1csc(Nc2ccccn2)n1 48980997 WRNWCPKKXRFQLV-UHFFFAOYSA-N 235.268 1.909 0 40 BDAB Cc1ccc2cc(S(=O)(=O)O)ccc2n1 6057197 WTVFVAWTGKJRPC-UHFFFAOYSA-N 223.253 1.790 0 40 BDAB CC(C)=CCN1C[C@H](C(N)=O)CC[C@@H]1C 69509140 FKJSFZIRCGMALS-WDEREUQCSA-N 210.321 1.538 0 40 BDAB Cc1nc(SCC(=O)O)nc2c1CCCC2 8548732 DAJWNNQCAVJWQP-UHFFFAOYSA-N 238.312 1.841 0 40 BDAB c1ccc(N2CCN(C3CCNCC3)CC2)cc1 4560311 QTWLPFDOOHNQOX-UHFFFAOYSA-N 245.370 1.561 0 40 BDAB C[C@H](CCc1ccc2c(c1)OCO2)NN 19168018 IBWPUTAKVGZXRB-MRVPVSSYSA-N 208.261 1.200 0 40 BDAB in-man CCCCC1N2CC3(C)CN1CC(C)(C2)C3O 19323068 BEPWCSRYUJRRQZ-UHFFFAOYSA-N 238.375 1.521 0 40 BDAB biogenic CCNC(=S)Nc1ccc(OC)nc1 7529764 SJVXNLQLABMTIS-UHFFFAOYSA-N 211.290 1.397 0 40 BDAB Cn1nc(C(=O)OC[C@H]2CC=CCC2)ccc1=O 68369359 RHUGSSXGZMFPBP-JTQLQIEISA-N 248.282 1.293 0 40 BDAB COC(=O)c1nn(C(C)C)cc1Cl 72209525 CDXALTDEOGERAW-UHFFFAOYSA-N 202.641 1.904 0 40 BDAB COc1ccc([C@H](N)c2nccn2C)cc1 7986298 NGFVORJRIAJDAY-NSHDSACASA-N 217.272 1.477 0 40 BDAB in-vitro O=C(/C=C/c1ccccc1F)N1CCNCC1 19684047 BZSFEHTXSBFEPQ-AATRIKPKSA-N 234.274 1.271 0 40 BDAB Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1 96476283 JACPEZMHJSYZFG-UHFFFAOYSA-N 233.267 1.732 0 40 BDAB C[C@H](SCCOc1ccccc1)C(N)=O 72527494 NPNSGVHUNGNPLA-VIFPVBQESA-N 225.313 1.672 0 40 BDAB COc1cccc(Br)c1CO 97437812 NWOJUWQQUHKXEK-UHFFFAOYSA-N 217.062 1.950 0 40 BDAB in-vitro CCC[C@@H](C)CC(=O)N[C@H](C)C(=O)N(C)C 84740112 XDMAGHBZUDUSCU-NXEZZACHSA-N 228.336 1.406 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)COC(C)(C)C 95465923 XRXOTLSBNKIUJH-SNVBAGLBSA-N 240.303 1.630 0 40 BDAB Cc1cc(N2CC[C@@H](N)C2=O)ccc1F 61118445 WHUKFAJWFNHNRU-SNVBAGLBSA-N 208.236 1.198 0 40 BDAB Cc1ccc(C[C@@H](N)CC(=O)O)c(C)c1 74471489 CQNIDAOAIIXDIC-LLVKDONJSA-N 207.273 1.648 0 40 BDAB C[C@@H](O)[C@H](NCCCc1ccccc1)C(=O)O 75437728 CBWRRQKWHRUUBL-PWSUYJOCSA-N 237.299 1.043 0 40 BDAB Cc1cccc(N2C[C@]3(CCNC3)CC2=O)c1 306138929 SLAWILVRDDLWDF-CQSZACIVSA-N 230.311 1.711 0 40 BDAB CC(=O)[C@@H]1C[C@H](c2ccccc2)OC1=O 36404958 FGEUVZTUAALOEX-WDEREUQCSA-N 204.225 1.880 0 40 BDAB CNC(=S)Nc1cc(C(=O)O)ccc1OC 216928686 ZJGWGSDYDMCADY-UHFFFAOYSA-N 240.284 1.310 0 40 BDAB c1cc([C@@H]2CCCNC2)n2ccnc2n1 72187511 IVQGBDOZSAGCIM-SECBINFHSA-N 202.261 1.196 0 40 BDAB C[C@]1(C2CC2)NC(=O)N(Cc2ccccc2)C1=O 32910675 LLNPJSKVGUVOMV-CQSZACIVSA-N 244.294 1.907 0 40 BDAB CN(C)CCNC(=O)Cc1cccc(Cl)c1 74921836 CZUIRSSNHWSKKX-UHFFFAOYSA-N 240.734 1.560 0 40 BDAB CC(=O)N(C[C@@H]1CCCCN1CCO)C(C)C 79416519 YHATVSHLKLEILE-ZDUSSCGKSA-N 242.363 1.090 0 40 BDAB Cc1noc([C@@H]2CCCN(C(=O)C(C)C)C2)n1 124449571 RECNTUMKKPKTMC-SNVBAGLBSA-N 237.303 1.740 0 40 BDAB COC(=O)c1cc(OC)c2[nH]ccc2c1 34451403 MLHFMFQDMLBLID-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB CSc1cncc2[nH]c(C(=O)O)cc12 76914398 CPCSKOLCGIOUSR-UHFFFAOYSA-N 208.242 1.983 0 40 BDAB Cc1c[nH]c(=O)n1-c1cccc(C(N)=S)c1 38343263 UJKFVESHUPOYNA-UHFFFAOYSA-N 233.296 1.108 0 40 BDAB COC(=O)[C@@](F)(Cl)C(F)(F)Cl 72265750 WPHTWHHNRDKENO-VKHMYHEASA-N 210.966 1.896 0 40 BDAB in-vitro COC(=O)[C@H](C)CNCc1ccc(C)cc1 35133360 VWQYMFAACAIQRL-LLVKDONJSA-N 221.300 1.894 0 40 BDAB CCNC[C@@H](O)c1cncc(Br)c1 122888230 ZCARCZSLZIFMED-SECBINFHSA-N 245.120 1.487 0 40 BDAB CCc1c(C(=O)O)n[nH]c1Br 211437074 KFHHNULMDDPHKJ-UHFFFAOYSA-N 219.038 1.433 0 40 BDAB Cc1cc(C)cc(NC(=O)Cn2cncn2)c1 45972426 MRNASGQPNOTEHS-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB O=C(OC[C@@H]1CCNC1)C(Cl)(Cl)Cl 42768682 VOJXZUBHLHSDLZ-RXMQYKEDSA-N 246.521 1.509 0 40 BDAB OC1(Cc2cccc(F)c2F)CCNCC1 83503944 AVYQJHQYTKQYGE-UHFFFAOYSA-N 227.254 1.622 0 40 BDAB COCCn1cnc2cc(C)c(N)cc21 223769296 KQFZDWGNRDCGGL-UHFFFAOYSA-N 205.261 1.573 0 40 BDAB CCOc1ccc([C@H](CO)N(C)C)cc1 41218585 AIOZQCYLHSJDGP-LBPRGKRZSA-N 209.289 1.680 0 40 BDAB Cc1n[nH]c(C)c1CNC(=O)c1ccccc1 41538768 CCWWYJZXSGHZME-UHFFFAOYSA-N 229.283 1.957 0 40 BDAB CN(C)[C@@H]1CCCC[C@H]1N(CC(=O)O)C1CC1 83318637 OBNPJSIATLEXTA-VXGBXAGGSA-N 240.347 1.408 0 40 BDAB C[C@@H]1C[C@@H](O)CN(C(=O)OC(C)(C)C)C1 141240508 MEYHEQDHYZKZJR-RKDXNWHRSA-N 215.293 1.624 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CN 148359967 AUVFTKSYBSBNAS-UTLUCORTSA-N 226.320 1.733 0 40 BDAB CC(=O)N(C)c1cccnc1N1CCCC1 95407236 LEXWOBHCPUTQJZ-UHFFFAOYSA-N 219.288 1.665 0 40 BDAB CCn1ccc(=O)c(NC(=O)[C@@H]2C[C@@H]2C)c1 95451127 CACPLMWSCNQQHF-DTWKUNHWSA-N 220.272 1.463 0 40 BDAB Cc1noc(-c2nc(-c3ccccn3)no2)n1 98212310 RFSUVXCRXKLYBJ-UHFFFAOYSA-N 229.199 1.490 0 40 BDAB O=C(NC1CC(F)(F)C1)[C@H]1CCCCO1 336625793 ZTBVBLUEUOEGIC-MRVPVSSYSA-N 219.231 1.469 0 40 BDAB NC(=O)N1C[C@@H]2CNc3ccccc3[C@H]2C1 96058360 ZMYCALZCRWBKBN-WPRPVWTQSA-N 217.272 1.206 0 40 BDAB Cn1ncnc1-c1ncc(Br)s1 91301477 WATOFHSMGRCXRR-UHFFFAOYSA-N 245.105 1.701 0 40 BDAB CCOC(=O)C(F)(F)[C@H]1CCCOC1 242548229 LEJUZWRKSCRUEK-ZETCQYMHSA-N 208.204 1.611 0 40 BDAB CC(C)CC(=O)N1C(=N)O[C@@H]2CSC[C@@H]21 257205924 BBBMHDYKXLXNPE-JGVFFNPUSA-N 228.317 1.310 0 40 BDAB CCn1cc(CNCc2cnn(C(C)C)c2)cn1 256054597 WYFUARLXERSWDH-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB C[C@H]1CSCCN(C(=O)[C@@H](C)N(C)C)C1 635851515 NGPZUPINUOQDOU-NXEZZACHSA-N 230.377 1.148 0 40 BDAB COC(=O)c1cc(F)ncc1Br 47202536 VXNAVZKNAMKBFS-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB in-vitro C[C@@H](C(=O)N1CCCCC1)N1CCSCC1 47993027 LWCMHVRKCOVRPA-NSHDSACASA-N 242.388 1.436 0 40 BDAB CCCN1CCOC[C@H]1c1noc(C(C)C)n1 96000312 RHERBLHSIMSKAY-JTQLQIEISA-N 239.319 1.976 0 40 BDAB O=C(O)c1ncc(OCC2CC2)cc1F 98095687 KCJISHKAUURYHR-UHFFFAOYSA-N 211.192 1.708 0 40 BDAB in-vitro CC(C)[C@@H](C)NC(=O)Nc1cccn(C)c1=O 95960905 KXFDNMDNLIOZGU-SECBINFHSA-N 237.303 1.551 0 40 BDAB NC(=O)c1ccc[n+](Cc2ccc(Cl)cc2)c1 160605 SYEACNHQXLOXCA-UHFFFAOYSA-O 247.705 1.775 0 40 BDAB CCn1cc(N)c(NC(=O)OC(C)(C)C)n1 1548918896 NDXIDVRSQSKIFL-UHFFFAOYSA-N 226.280 1.832 0 40 BDAB COCOc1c(F)cccc1C(=O)O 34541399 MYCZXLSGVXCJMB-UHFFFAOYSA-N 200.165 1.507 0 40 BDAB COc1ccc2c(c1)n(CO)c(=S)n2CO 5918462 NFVCOYFGVPZYKU-UHFFFAOYSA-N 240.284 1.080 0 40 BDAB COc1ccccc1C(=O)Nc1ccc(N)cn1 13998092 APTSFGFCRMSOHX-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB Clc1ccccc1CN1C[C@H]2C[C@@H]1CN2 19796102 RUCVFCCPYNTBEC-GHMZBOCLSA-N 222.719 1.886 0 40 BDAB CCOC(=O)/C=C(\CC(=O)OCC)OCC 1761005 ZMIVGRRLOZXCMK-VQHVLOKHSA-N 230.260 1.423 0 40 BDAB CCNS(=O)(=O)c1c(C)cc(OC)cc1C 37023822 FIPTVZXVQPTEOE-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB COc1ccc(/C(=C/C(=O)O)C(=O)O)cc1 38194592 QUPAHTUIJMRCDZ-TWGQIWQCSA-N 222.196 1.248 0 40 BDAB CCN1C(=O)[C@@H](NC(C)=O)c2cc(OC)ccc21 100291748 XSONJWONPSTGSX-LBPRGKRZSA-N 248.282 1.239 0 40 BDAB CC(C)c1noc(CN2C[C@H](C)O[C@H](C)C2)n1 40489555 LBWAVFWYJPJZBA-AOOOYVTPSA-N 239.319 1.802 0 40 BDAB Nc1cccc(-c2nnc3n2CCCC3)c1 20368397 FCDUCBGYMIGQKE-UHFFFAOYSA-N 214.272 1.864 0 40 BDAB COc1cc(OC)c2[nH]cc(C(=O)O)c(=O)c2c1 151624 UAUGYIAYNNSEBS-UHFFFAOYSA-N 249.222 1.244 0 40 BDAB biogenic Cc1cc2cc(C=O)c(=O)[nH]c2cc1C 287826 PEBHMGASJHGGGN-UHFFFAOYSA-N 201.225 1.957 0 40 BDAB in-vitro Cc1nc2ccccc2c2c1C(=O)NC2=O 160844 RDOYVWRCQYHNHO-UHFFFAOYSA-N 212.208 1.427 0 40 BDAB CSc1nc(C(=O)O)cc(C2CC2)n1 32628310 CTIULVWBXFFROZ-UHFFFAOYSA-N 210.258 1.774 0 40 BDAB in-vitro CC[C@@H](NC(=O)Cc1cccc(C)c1)C(=O)O 52127434 BPDPUTWIUADLJT-LLVKDONJSA-N 235.283 1.517 0 40 BDAB NC(=O)OC[C@H]1COC2(CCCCC2)O1 2012452 RDESHSVNCKVUPO-QMMMGPOBSA-N 215.249 1.158 0 40 BDAB COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1[C@H]1C=C[C@@H]12 4256790 PPINETRWBOZSGM-AATLWQCWSA-N 246.262 1.247 0 40 BDAB CN1C(=O)CN2c3ccccc3C(C)(C)[C@]12C 6240480 NHTSPEFXSZEHQA-CQSZACIVSA-N 230.311 1.972 0 40 BDAB Cc1cccnc1NC(=S)NCCN(C)C 7367992 VUGRWAHCDVQMDD-UHFFFAOYSA-N 238.360 1.238 0 40 BDAB CCCn1nnnc1CSC1=NCCS1 69420194 BWVZSWJIOVHSOG-UHFFFAOYSA-N 243.361 1.419 0 40 BDAB O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@]45[C@H]6C=C[C@@H]7C6C([C@H]34)[C@H]2[C@]175 104290612 KCTVTMCORKVROT-JDZXLVGJSA-N 242.318 1.042 0 40 BDAB Cc1cnc(N2CCC([C@H](C)N)CC2)nc1 82475189 ARHNHOSVRRLLPN-JTQLQIEISA-N 220.320 1.349 0 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CO[C@@H](C(=O)N1CCN[C@@H](C)C1)c1ccccc1 88058873 SLDHIJNCYFZXOV-WCQYABFASA-N 248.326 1.194 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)C1=CCCCO1 73923067 OTQKJWGBOPGXNJ-UWVGGRQHSA-N 225.288 1.317 0 40 BDAB CC(C)(C)C(=O)Cn1cnn(C(C)(C)C)c1=O 95997499 XDBUOWUCMDHXDG-UHFFFAOYSA-N 239.319 1.415 0 40 BDAB CCCCCS(=O)(=O)NCc1ccco1 95993330 NAGAHYCZWHSFBK-UHFFFAOYSA-N 231.317 1.889 0 40 BDAB COc1ccccc1CN1CCNCCC1=O 42784340 GJOLJWHRMUWPFY-UHFFFAOYSA-N 234.299 1.017 0 40 BDAB in-vitro CCc1c(C(=O)NC)cnn1-c1ccccc1 32779905 ROGKYWUPCJJXGQ-UHFFFAOYSA-N 229.283 1.794 0 40 BDAB C[S@@](=O)c1ncc(C(F)(F)F)c(Cl)n1 218728345 DDMVQOJYCISAPV-CQSZACIVSA-N 244.625 1.886 0 40 BDAB C[C@H]1CNCCN1C(=O)c1cccnc1Cl 79440045 DLVDFILAOBUIIR-QMMMGPOBSA-N 239.706 1.169 0 40 BDAB FC(F)(F)c1cccnc1O[C@H]1CCNC1 51868110 XMHSNLFIFFOPKE-ZETCQYMHSA-N 232.205 1.841 0 40 BDAB O[C@H]1CCCC[C@@H]1NCC1CCOCC1 52172719 ONMYUCNDOMJZAC-RYUDHWBXSA-N 213.321 1.306 0 40 BDAB NCCOc1nc(C(F)F)cc(C2CC2)n1 35655679 GESCXUIMWRAIBZ-UHFFFAOYSA-N 229.230 1.629 0 40 BDAB CSc1ccccc1NC(=O)/C=C\C(=O)O 33286365 BVSYMRMSZGACBF-SREVYHEPSA-N 237.280 1.988 0 40 BDAB CN(C(=O)c1cnn(C)c1)C1CCCCC1 32843941 HXNPVHDMAABHKU-UHFFFAOYSA-N 221.304 1.825 0 40 BDAB CNC[C@H]1CCN1C(=O)OC(C)(C)C 211577280 ORGMIXQZUVFNHU-MRVPVSSYSA-N 200.282 1.215 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccs2)CCO1 36076053 OLTOBDLZQYVEMF-VIFPVBQESA-N 225.313 1.538 0 40 BDAB COC(=O)[C@@]12CC[C@H](O1)c1ccccc12 217723532 RTDPQLZFYFCXED-JQWIXIFHSA-N 204.225 1.920 0 40 BDAB Cn1cnnc1[C@@H]1CCCCN1c1cnccn1 72381611 MPQIWKHCEFBXQH-JTQLQIEISA-N 244.302 1.337 0 40 BDAB CN1CCC(C(=O)NCc2ccncc2)CC1 74707343 GRUCBYMCZARJSI-UHFFFAOYSA-N 233.315 1.040 0 40 BDAB C[C@@H]1C[C@H](c2ccc(F)cc2)CN1CC(N)=O 76808331 NKFVQCWJTUIPIY-KOLCDFICSA-N 236.290 1.489 0 40 BDAB O=C(O)c1ccc(CO)cc1C(F)(F)F 38236268 XHVYAPWEVAZVJF-UHFFFAOYSA-N 220.146 1.896 0 40 BDAB O=c1[nH]nc2n1C1C[C@@H]3CC2C[C@H](C1)C3 74934388 NHMIFNRPUAJXFV-QPIHLSAKSA-N 205.261 1.420 0 40 BDAB CC(C)OCCCNC(=O)c1ccc(N)cc1 40830493 RXNRELZJIAOOEL-UHFFFAOYSA-N 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222.288 1.494 0 40 BDAB O=C1C[C@H](C(=O)O)c2cccc(Cl)c2N1 62712370 GSVDPRLLOLXQCV-LURJTMIESA-N 225.631 1.850 0 40 BDAB Nc1nccnc1C(=O)NCCc1ccccc1 58466386 IQCTVGDGAVNUBY-UHFFFAOYSA-N 242.282 1.031 0 40 BDAB COCCCNc1nnnn1-c1ccc(C)cc1 48607737 XYFWTQOPUMDICO-UHFFFAOYSA-N 247.302 1.419 0 40 BDAB NCc1noc(-c2ccccc2Cl)n1 8729381 OWKCXCJLPXVBPE-UHFFFAOYSA-N 209.636 1.849 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CN)C[C@@H](F)C1 91692682 RHXUKFGULJLRIL-DTWKUNHWSA-N 232.299 1.540 0 40 BDAB COc1ccc(NC(=O)c2cccnc2)c(N)c1 20344201 GFQLDQLEYWSYPW-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CC1(C)Cc2c(sc3nn[nH]c(=O)c23)CO1 8580076 PBDYPTNMVDQIMI-UHFFFAOYSA-N 237.284 1.231 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NC1CCCCC1 18249688 KMBYRJXJHWHLDV-VIFPVBQESA-N 227.304 1.936 0 40 BDAB CC(C)NS(=O)(=O)c1ccc(Cl)nc1 6883988 PKOPIXXVCHXJHG-UHFFFAOYSA-N 234.708 1.422 0 40 BDAB CC(=O)N[C@H](CO)c1cc(F)c(F)c(F)c1 92542749 DZSFNZYMEDSBSY-SECBINFHSA-N 233.189 1.273 0 40 BDAB CC(C)C[C@H](N)C(=O)Nc1nccs1 19483191 DVYUPIGMLMFLTJ-ZETCQYMHSA-N 213.306 1.455 0 40 BDAB in-vitro Cc1ccc([C@H]2CCCN2S(C)(=O)=O)o1 72286616 SPNITBCZZPRZSL-SECBINFHSA-N 229.301 1.685 0 40 BDAB Cc1cccc(NC(=O)Nc2cn[nH]c2)n1 97142801 WRQWCAWUSGGXLW-UHFFFAOYSA-N 217.232 1.757 0 40 BDAB CO[C@H](C)c1nc(CN2CCNCC2)cs1 72314781 KKPQNCNHQNXBOE-SECBINFHSA-N 241.360 1.256 0 40 BDAB in-vitro Cc1cccc(CC(=O)N(C)c2ccnn2C)c1 98013357 KGDNAACAJOZAHI-UHFFFAOYSA-N 243.310 1.934 0 40 BDAB CCO[C@H]1C[C@H](NCC(=O)NC(C)C)C1(C)C 85381287 BIRWEGLMFVJYDE-QWRGUYRKSA-N 242.363 1.304 0 40 BDAB Cc1ccc(CN2CCCNCC2)cn1 62076105 YYGFTZXIYHOPJB-UHFFFAOYSA-N 205.305 1.185 0 40 BDAB Cc1nn(-c2ccccc2C(=O)O)c(C)c1C=O 64876082 MNNCWAFTMLUCKQ-UHFFFAOYSA-N 244.250 2.000 0 40 BDAB CCCN(CCC)C(=O)c1cc(N)nn1CC 408717059 VKGVOGXBTYVWQA-UHFFFAOYSA-N 238.335 1.747 0 40 BDAB O=C(O)[C@@H]1CS[C@H](C2CCCC2)N1 35572338 WPLZIGHQZCIPCK-JGVFFNPUSA-N 201.291 1.292 0 40 BDAB Fc1cccc(Cl)c1CN[C@H]1CCNC1 72203637 SNHJZBXNVVOLQN-QMMMGPOBSA-N 228.698 1.931 0 40 BDAB O=c1c(=O)c2cc(Cl)c(Cl)cc12 3847888 SZMPKXCTUKPIPB-UHFFFAOYSA-N 201.008 1.743 0 40 BDAB biogenic CCOC(=O)c1ccc(OC(C)=O)cc1 3847198 ACGYGMKFCVDVHS-UHFFFAOYSA-N 208.213 1.789 0 40 BDAB biogenic CCN1CCC[C@H](Cc2ccc(NC)nn2)C1 72387237 XGLLTUGSNXOWEJ-LLVKDONJSA-N 234.347 1.793 0 40 BDAB Cc1cc(NC(=O)N[C@@H](C)[C@H]2CCCO2)no1 32779603 BUNFCOZXGZIMMK-DTWKUNHWSA-N 239.275 1.672 0 40 BDAB Cn1ccnc1C[C@@H]1CCN(C(=O)C(C)(C)C)C1 72383316 DTSDKGMRJLOPNM-NSHDSACASA-N 249.358 1.857 0 40 BDAB CCC(=O)N1CC(c2nn(C)c3ncccc23)C1 72383297 MQUBSTMBILWYNV-UHFFFAOYSA-N 244.298 1.304 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccon1 35898068 JMLJCGDCEVJQQD-KDDQHCCQSA-N 248.238 1.136 0 40 BDAB COC(=O)[C@H]1CCc2nc(S)ncc2C1 217768465 ABQPXDQJZMHPDT-LURJTMIESA-N 224.285 1.043 0 40 BDAB CCCNC(=O)c1cc2c([nH]c1=O)CC[C@@H](C)C2 49551184 SPAPHMARFDVHGB-SECBINFHSA-N 248.326 1.640 0 40 BDAB O=C(CC1CC1)N=c1cc([C@@H]2CCCO2)[nH][nH]1 526959042 CFKXJEROMFPQFY-JTQLQIEISA-N 235.287 1.422 0 40 BDAB CCOCCCN[C@@H]1CCCSC1 61571397 WFKXFZJGUKXLRO-SNVBAGLBSA-N 203.351 1.898 0 40 BDAB CCOC(=O)c1c(O)nc2cnccc2c1O 328578157 BFUDSGXVTFJZFS-UHFFFAOYSA-N 234.211 1.218 0 40 BDAB COc1ccccc1Oc1[nH]nnc1C(=O)O 225810113 HWZWDFOFZCSQKS-UHFFFAOYSA-N 235.199 1.304 0 40 BDAB CS[C@@H](C)CNC(=O)N1CCOC[C@@H]1C 89941360 DMNLTVYVABYTJE-IUCAKERBSA-N 232.349 1.168 0 40 BDAB OCCN(Cc1ccc(F)cc1)C1CC1 48065477 PSCBHCQHYSTTRE-UHFFFAOYSA-N 209.264 1.782 0 40 BDAB Cc1ccc(-n2cccc(C(=O)O)c2=O)cc1 49821354 SCWUBXDOSAPCPF-UHFFFAOYSA-N 229.235 1.844 0 40 BDAB Cc1ccc2[nH]c3c(c(=O)c2c1)CN(C)CC3 85345705 SRSMPQBKIXKCST-UHFFFAOYSA-N 228.295 1.824 0 40 BDAB CN[C@](C)(C(=O)O)c1ccc(OC)c(Cl)c1 84553918 DPUQNKMXEAFZDF-NSHDSACASA-N 243.690 1.868 0 40 BDAB COC(=O)c1c[nH]c(=S)n1C(C)C 225319310 DJNKGDWQXIVUBM-UHFFFAOYSA-N 200.263 1.913 0 40 BDAB COC1(c2cnn(C(C)C)c2)CCNCC1 96525694 DIQDQQQUQPIRGA-UHFFFAOYSA-N 223.320 1.689 0 40 BDAB CC(C)(C)OC(=O)N[C@@]1(C)CNCC12CC2 95836117 BHLVLQHHOVKCOT-NSHDSACASA-N 226.320 1.653 0 40 BDAB C[C@@H]([C@@H](N)c1cccc(Cl)c1)S(C)(=O)=O 96524769 PXXNSOTWTKWDKJ-OIBJUYFYSA-N 247.747 1.773 0 40 BDAB CSCC[C@H](CO)N[C@@H]1CCCSC1 97084639 ZGOUXWWBODZQFY-NXEZZACHSA-N 235.418 1.586 0 40 BDAB CCc1ncc(C(=O)O)c(-c2cccnc2)n1 96517106 WSFHWUJJHWDSFE-UHFFFAOYSA-N 229.239 1.799 0 40 BDAB CCN(CC)C[C@H]1CN(C)Cc2ccnn21 248080028 AHBWNXAWONMLCO-GFCCVEGCSA-N 222.336 1.211 0 40 BDAB CC[C@@H]1[C@H](C(=O)O)CC(=O)N1c1ccccc1 521396001 BMTVIDKHQBSNRG-GHMZBOCLSA-N 233.267 1.903 0 40 BDAB CCn1cc(CNC[C@@H]2CCCO2)c(C)n1 256050085 COSVHJZVSCUJJC-LBPRGKRZSA-N 223.320 1.480 0 40 BDAB C[C@@H](OCC(F)(F)F)C(=O)Nc1ccccn1 42998666 IKKLMZNHEYHXAO-SSDOTTSWSA-N 248.204 1.988 0 40 BDAB O=S1(=O)CCNCC[C@@H]1c1ccccc1F 618254158 HPVNTEBXKYBFAV-LLVKDONJSA-N 243.303 1.275 0 40 BDAB CCn1ncc2c1C[C@H](C(=O)OC)CC2 261198841 WIRVAXDEOJZQOQ-MRVPVSSYSA-N 208.261 1.181 0 40 BDAB O=C(N1CCc2nc[nH]c2C1)C1(CCF)CC1 627372746 VZZWISRWSLHCHD-UHFFFAOYSA-N 237.278 1.434 0 40 BDAB CC1(C(=O)O)C[C@](C)(CO)C[C@@](C)(CO)C1 675029982 FLLYGZVTFCWJQK-GHMZBOCLSA-N 230.304 1.258 0 40 BDAB C[C@H]1C[C@H](Sc2cccc[n+]2[O-])C(=O)O1 48393412 WHEPJATUSDGIML-YUMQZZPRSA-N 225.269 1.116 0 40 BDAB COc1cc(-c2cc(C(=O)O)n(C)n2)ccn1 1535661436 VOGJLHPLXLOAQW-UHFFFAOYSA-N 233.227 1.189 0 40 BDAB CNC(=O)COC(=O)C[C@@H](C)CC(C)C 69587174 UPIOLYRSPMUECA-VIFPVBQESA-N 215.293 1.348 0 40 BDAB CN1CCC(c2ccc(N(C)C)cn2)CC1 72381218 IAKRMJRCADMFKL-UHFFFAOYSA-N 219.332 1.957 0 40 BDAB CCC(CC)(CNC(=O)c1ccc[nH]1)C(=O)O 97020658 DDFRSIKFHPZLDN-UHFFFAOYSA-N 238.287 1.636 0 40 BDAB C/C=C/C[S@](=O)Cc1nsc(N(C)C)n1 97080210 DOMKKMNLMZOOPP-MBVDDHJVSA-N 245.373 1.429 0 40 BDAB CCn1cc(OC[C@@H](O)COC(C)C)cn1 193558247 PNOFXQMSOGZRQJ-JTQLQIEISA-N 228.292 1.068 0 40 BDAB CCN(Cc1cccc(C)c1)[C@@H]1CCNC1=O 97031831 SGMAJYNOEHDSPD-CYBMUJFWSA-N 232.327 1.705 0 40 BDAB Cc1cc(C)n(C[C@H](O)COc2ccccc2)n1 261354 UNEAANKOQQNNFV-ZDUSSCGKSA-N 246.310 1.940 0 40 BDAB CS/C=C/C(=O)N[C@@H]1CSC1(C)C 306337104 TXPZAQURZMWKRP-SMMXGFFBSA-N 217.359 1.873 0 40 BDAB CCn1ncc(N)c1NC(=O)OC(C)(C)C 1548918906 OKFDFIKPADYABZ-UHFFFAOYSA-N 226.280 1.832 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]2C[C@H]21 258014424 NIENFTKLMSKBJA-XHNCKOQMSA-N 212.293 1.343 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CNCC[C@H]21 263619829 FIXKSCLVBGKPPJ-HBNTYKKESA-N 240.347 1.899 0 40 BDAB CC[C@H](CO)N1C(=O)c2ccccc2C1=O 12138212 IBGZCJUHWHWXSL-MRVPVSSYSA-N 219.240 1.054 0 40 BDAB CC(C)(C)C(=O)Cn1ncc2cccn2c1=O 12156260 IPVDMISQQWVNOM-UHFFFAOYSA-N 233.271 1.111 0 40 BDAB Cc1ccc(CN2CCC(C(N)=O)CC2)cc1 8317207 PTRZYZRMTXOEJH-UHFFFAOYSA-N 232.327 1.692 0 40 BDAB CCCCNC(=O)[C@@H](C)N[C@@H](CCC)C(=O)O 36840028 CWGPFPBRJFVMNV-ZJUUUORDSA-N 244.335 1.134 0 40 BDAB Cc1ccc(C(=O)NCCNc2cnccn2)o1 40087269 BHOULHYTFUSCEP-UHFFFAOYSA-N 246.270 1.220 0 40 BDAB C[C@H]1CCCCN1CC(=O)NC[C@@H]1CCCO1 40461080 CJGYWRYITGLFND-RYUDHWBXSA-N 240.347 1.156 0 40 BDAB CCOc1nc(Cl)ccc1C(=O)O 71025852 NVFVEZWOBJWZSF-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB in-vitro Fc1ccc(CN[C@@H]2COC[C@H]2F)c(F)c1 585158516 FMYFBMWIHXQUKZ-GHMZBOCLSA-N 231.217 1.791 0 40 BDAB CCCC(=O)NC[C@@H](OC)c1ccco1 206856314 BPXGBHSHNYRAMX-SNVBAGLBSA-N 211.261 1.883 0 40 BDAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccon1 102585712 JMLJCGDCEVJQQD-MBLNEYKQSA-N 248.238 1.136 0 40 BDAB CCn1cc(C(=O)CC(=O)C(F)F)c(C)n1 100497198 VFSPXYNPLXLOFE-UHFFFAOYSA-N 230.214 1.618 0 40 BDAB CCN(CCO)C(=O)Nc1ccc(OC)cc1 31663123 OMLRKCZPERDXCI-UHFFFAOYSA-N 238.287 1.541 0 40 BDAB Cc1nc2ncnn2c(O)c1CCC(C)C 101458483 KYLXMTPKUDCFPC-UHFFFAOYSA-N 220.276 1.727 0 40 BDAB NC(=O)c1ccc([C@H](O)c2ccccc2)cc1 54785 LBUXRIWOFNCWRZ-CYBMUJFWSA-N 227.263 1.867 0 40 BDAB COC(=O)[C@H]1NCC[C@@H]1c1ccccc1 59939670 RSBPLPJKAAQLFC-MNOVXSKESA-N 205.257 1.305 0 40 BDAB CC(C)(c1ccccc1)C(C(=O)O)C(=O)O 1722297 JUWWNFJHVAYDKK-UHFFFAOYSA-N 222.240 1.750 0 40 BDAB COc1ccccc1NC(=O)[C@H]1CCOC1=O 345827 KTCGESLIPSZYEW-MRVPVSSYSA-N 235.239 1.197 0 40 BDAB CNc1nc2nonc2nc1Nc1ccccc1 1237412 OPNHGYQLHFLHSY-UHFFFAOYSA-N 242.242 1.798 0 40 BDAB CO[C@@H]1N(c2ccccc2)NC(=O)C1(C)C 1715371 KZSXILXNTCWJJL-NSHDSACASA-N 220.272 1.537 0 40 BDAB C[C@@H]1CN(C(=O)c2ccoc2)C[C@@H](C)O1 32841392 CZRWWUGVPMZVRU-RKDXNWHRSA-N 209.245 1.529 0 40 BDAB CCc1c(Nc2ccccc2C)nc(N)[nH]c1=O 8617764 FIBJWJZGNVOMBW-UHFFFAOYSA-N 244.298 1.967 0 40 BDAB COc1cc2oc(=O)ccc2c(OC)c1OC 898345 FOBNRKTURPWTQX-UHFFFAOYSA-N 236.223 1.819 0 40 BDAB biogenic,in-vitro CCOc1cc(NC[C@H]2CCCO2)nc(C)n1 82482747 RKEBFRLGDZLKPM-SNVBAGLBSA-N 237.303 1.775 0 40 BDAB CN(CCCC(=O)O)CC[C@H]1CCCCN1C 42717726 NNGSQLGHIVUPEW-GFCCVEGCSA-N 242.363 1.657 0 40 BDAB CC(=O)Nc1ccc(CN(C)[C@H](C)CN)cc1 97095617 BKRAUQXIAFVCJH-SNVBAGLBSA-N 235.331 1.424 0 40 BDAB CCOC(=O)c1cn2ccc(C)c(N)c2n1 34361356 LUFZFPACGZLWDL-UHFFFAOYSA-N 219.244 1.402 0 40 BDAB CCNc1nc(C(=O)OCC)cs1 34447486 LBGHMAYKYDOTSC-UHFFFAOYSA-N 200.263 1.752 0 40 BDAB in-vitro O=C(NCc1cccnc1-n1cccn1)C1CC1 24642985 HXUXBDDSTDYVMX-UHFFFAOYSA-N 242.282 1.294 0 40 BDAB O=c1c2ccccc2nnn1Cc1ccccn1 1328166 CFVNUQMTZNOTHD-UHFFFAOYSA-N 238.250 1.235 0 40 BDAB O=C(c1cnn2cccnc12)N1CCCCC1 43522778 XXHDEXHTNUATGP-UHFFFAOYSA-N 230.271 1.355 0 40 BDAB C[C@H](C(=O)NC1CCCCC1)N1CCOCC1 57569194 NHCZVWAQPJEYBA-LLVKDONJSA-N 240.347 1.156 0 40 BDAB NC(=O)CCN1CCC[C@@H]1c1ccccc1 10089912 WQKPBXIGMYGMLG-GFCCVEGCSA-N 218.300 1.699 0 40 BDAB C[C@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@H](C)O1 44868235 YRXHXXIRPXJHPF-NNOMMRTBSA-N 249.314 1.069 0 40 BDAB Cc1ccc(C(=O)Nc2ccc[nH]c2=O)s1 58269088 DZSDUPRLNAZWNW-UHFFFAOYSA-N 234.280 1.997 0 40 BDAB CCCNC(=O)COc1ncnc2ccccc12 3300685 MPZSNMJLUIJFDJ-UHFFFAOYSA-N 245.282 1.535 0 40 BDAB O=C(Cn1ccnc1)Nc1cccc(F)c1 10809392 LJJBYGDRHUFMGL-UHFFFAOYSA-N 219.219 1.661 0 40 BDAB CC(C)COCCCNC(=O)NC(C)C 58724457 CDYLDLRMGNTWHX-UHFFFAOYSA-N 216.325 1.757 0 40 BDAB COc1ccccc1CC(=O)N1CCCNCC1 36883059 ZEDLXWDYKVOQHD-UHFFFAOYSA-N 248.326 1.060 0 40 BDAB in-vitro CC(=O)N[C@H](CN1CCCC1=O)c1ccccc1 48953360 YHPQUEAWXDSPDF-CYBMUJFWSA-N 246.310 1.486 0 40 BDAB Cc1occc1C(=O)N[C@H]1CCc2nccn2C1 65473462 WTWQYLBXNJQJSV-JTQLQIEISA-N 245.282 1.529 0 40 BDAB COC(=O)c1cc(C(=O)OC)n(CC(C)C)n1 408717838 XEQRBWJDABZIGM-UHFFFAOYSA-N 240.259 1.112 0 40 BDAB COC(=O)c1cccc(O[C@@H]2CCCNC2)c1 14631692 BHIOYRICHYKEPK-GFCCVEGCSA-N 235.283 1.604 0 40 BDAB in-vitro O=C(NOCc1ccccc1)[C@@H]1CCOC1 66897599 HHLRDWGFQOPRCP-LLVKDONJSA-N 221.256 1.271 0 40 BDAB O=C(O)[C@H]1O[C@@H]1c1ccccc1Br 67801483 MPYXZBLIAUVRGB-SFYZADRCSA-N 243.056 1.974 0 40 BDAB O=C(Nc1cnccn1)c1ccc(Cl)cn1 97146367 NSALTXJNCYKMKU-UHFFFAOYSA-N 234.646 1.777 0 40 BDAB C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(O)cc1F 97100828 MNYGERJWWZGLGV-CPCISQLKSA-N 239.246 1.439 0 40 BDAB Cn1cc(CN2CCC[C@@H]2Cn2cccn2)cn1 71875732 PBMVQUDCYIABFA-CYBMUJFWSA-N 245.330 1.281 0 40 BDAB CCOC(=O)Cn1cc(-c2ccsc2)nn1 72159598 CMTKZNJZVXETQK-UHFFFAOYSA-N 237.284 1.570 0 40 BDAB c1cnc(NCCCN[C@@H]2CCSC2)nc1 95423648 KSKLNRLSFSGRLE-SNVBAGLBSA-N 238.360 1.374 0 40 BDAB CCN(CC)C(=O)N(C)CC1(O)CCCC1 95448567 NUBKHOXHNGULAC-UHFFFAOYSA-N 228.336 1.685 0 40 BDAB O=C(O)c1ccc2nnc(C3CCOCC3)n2c1 61673896 VECWKRNOHNUCCY-UHFFFAOYSA-N 247.254 1.322 0 40 BDAB CS[C@H](NC=O)C(Cl)(Cl)Cl 409418339 YICWOGBXVHJGRI-VKHMYHEASA-N 222.524 1.792 0 40 BDAB CN1CCCSCCSCCCNCC1 68604429 PLMDYMIBCKXLEQ-UHFFFAOYSA-N 248.461 1.768 0 40 BDAB CC(=O)O[C@@H]1CC(c2ccccn2)=NO1 32142802 SFTBISQBZSAJRF-JTQLQIEISA-N 206.201 1.095 0 40 BDAB Fc1ccc2c(c1)[C@@]1(CC2)COCCN1 306145325 BMQLBCINTLXXFV-GFCCVEGCSA-N 207.248 1.587 0 40 BDAB Nc1cc(=O)[nH]c(-c2cccc(Cl)c2)n1 36925280 CPRHDZFNENYZEQ-UHFFFAOYSA-N 221.647 1.673 0 40 BDAB COC(=O)c1cc(-c2ccc(OC)cc2)nn1C 39625875 KOVMZVKLHNHQGC-UHFFFAOYSA-N 246.266 1.882 0 40 BDAB C[C@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)O 37410070 CONHJPGDRKAOQL-GJIOHYHPSA-N 237.230 1.428 0 40 BDAB COc1ccc(F)c(C[C@@H](N)C(=O)O)c1Cl 38530065 JJCVZWPZVUFAPY-SSDOTTSWSA-N 247.653 1.442 0 40 BDAB COC(=O)c1cc(F)c(N)c(F)c1F 39085567 JLINDCNCWIMDOY-UHFFFAOYSA-N 205.135 1.473 0 40 BDAB CN(C)c1ncccc1[C@H]1CCCN1C 72212641 FXBBKSOZPBZVQY-LLVKDONJSA-N 205.305 1.914 0 40 BDAB C[C@@H](NC1CCNCC1)c1ccccn1 38040651 CDUJSRKGPBLLBY-SNVBAGLBSA-N 205.305 1.484 0 40 BDAB COC(=O)[C@]1(N)C[C@@H]1c1c[nH]c2ccccc12 218160067 ZPFJLVMSVXBDKW-MFKMUULPSA-N 230.267 1.526 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2cccc(F)c2)C1 45952423 MZANXOVLWUBNFQ-MRVPVSSYSA-N 237.230 1.352 0 40 BDAB COc1cccc(CN[C@H](C)C(=O)O)c1OC 41689365 YBPHGEQUZDRZOQ-MRVPVSSYSA-N 239.271 1.267 0 40 BDAB CC(C)n1ccc(C(=O)N2CC[C@H](C)C2)n1 75611210 DLZZRVKZIGFULO-JTQLQIEISA-N 221.304 1.946 0 40 BDAB O[C@H]1CCN(Cc2ccccc2)C2(COC2)C1 82342975 PFDRNGQVGHVXAQ-ZDUSSCGKSA-N 233.311 1.412 0 40 BDAB CNC(=O)c1snnc1-c1cccc(OC)c1 225764115 ZBSPNIRQZSHWCV-UHFFFAOYSA-N 249.295 1.573 0 40 BDAB Cc1cc(C)n(C[C@@H](O)COCC(C)C)n1 191385143 OIHDARZSFNXCJC-GFCCVEGCSA-N 226.320 1.533 0 40 BDAB C[C@H](c1cscn1)N1C(=O)CN(C)C1=O 514799477 WMVVXCQMCVEWIP-ZCFIWIBFSA-N 225.273 1.098 0 40 BDAB CCC[C@H](C)N1CCS(=O)(=O)C[C@H](C)C1 192849503 DCDNZGDUOVHCKT-MNOVXSKESA-N 233.377 1.542 0 40 BDAB Cc1cc(C(F)(F)F)cc(N(C)N)n1 90400414 ZDVZUFBUTIMKJB-UHFFFAOYSA-N 205.183 1.719 0 40 BDAB CC(C)CN1CC[C@@H]2[C@@H]1CCN2c1ncccn1 96055781 GXWIMAJTECTLMP-QWHCGFSZSA-N 246.358 1.786 0 40 BDAB CCOC(=O)C12CCC(C(=O)O)(CC1)C2 238302249 TXVFPUCLFIWVCC-UHFFFAOYSA-N 212.245 1.585 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1cccc(C)c1 96524847 CUAMCGFUXCZKCP-JQWIXIFHSA-N 241.356 1.818 0 40 BDAB COc1ccnc2c(C(=O)O)cccc12 60239341 VNQCZUGNIBBIHL-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CNc1ncc(Br)nc1OC 95709686 WMUHXFDYJJVMNX-UHFFFAOYSA-N 218.054 1.289 0 40 BDAB O=C(CCCn1cccc1)N[C@@H]1CCC[C@H]1O 97104367 FXCYFHOWSQAAFZ-VXGBXAGGSA-N 236.315 1.298 0 40 BDAB CC(=O)N[C@@H](C)[C@@H](C)Oc1ccccc1 95400143 OGLWRCTVCKXTEP-VHSXEESVSA-N 207.273 1.979 0 40 BDAB COc1cnc(Br)c(F)c1 95628548 MTUJHHNDYFTJSM-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB Cc1ccc(COC[C@H](O)CN)cc1C 95096261 UNVOSZSAXUJNSD-GFCCVEGCSA-N 209.289 1.140 0 40 BDAB CC[C@@H](C)NC(=O)N[C@H](C(=O)O)C(C)C 2393364 AHZMCJBRKVTAMV-SFYZADRCSA-N 216.281 1.193 0 40 BDAB CC[C@H](C)n1nccc1CNCCCN(C)C 256049551 AKHJHOUKXQTUJS-LBPRGKRZSA-N 238.379 1.895 0 40 BDAB C[C@]1(C(=O)O)O[C@H]1c1ccc2c(c1)OCO2 575631020 HZXMIVDAWKVPKJ-ONGXEEELSA-N 222.196 1.330 0 40 BDAB in-vitro C[C@@H]1C(=O)N(CC2=CCCC2)C(=O)N1C 663325356 WRTGHQTVFLSKMJ-MRVPVSSYSA-N 208.261 1.379 0 40 BDAB c1ncn(C[C@H]2CCCN2CC2CCCC2)n1 69490120 YCWWKBIVZRJXJT-CYBMUJFWSA-N 234.347 1.933 0 40 BDAB COc1ccccc1CN1CCC(=O)NC1=O 94204053 DBVOICONIGVBIK-UHFFFAOYSA-N 234.255 1.137 0 40 BDAB COc1cccc(-n2ncc3c(=O)[nH]cnc32)c1 19723803 DSOXWQRKUIIVEY-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB CC(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2 8736944 CDRIPGLWCBDYLP-UHFFFAOYSA-N 232.283 1.550 0 40 BDAB Cc1ccc(C)c(C(=O)N2C[C@H]3C[C@H]2CO3)c1 376859681 UBVYUUKGMGELEG-NWDGAFQWSA-N 231.295 1.917 0 40 BDAB CC(C)(C)C(=O)N[C@H](C(=O)O)c1ccccc1 11890480 UYMYKMRRCXEIRJ-JTQLQIEISA-N 235.283 1.975 0 40 BDAB Nc1nc(O)nnc1SCc1ccccc1 17431016 QSBPOCJPVNFEFU-UHFFFAOYSA-N 234.284 1.452 0 40 BDAB CC(C)NC(=O)C[C@H](N)c1ccccc1 19488741 DNFMVEOKVINWDT-NSHDSACASA-N 206.289 1.601 0 40 BDAB CC(=O)N1CCCC[C@@H]1C1CCNCC1 19686836 XFWZSAHPUPEYLA-GFCCVEGCSA-N 210.321 1.387 0 40 BDAB CCN1CCN(CCCCCCN)CC1 19794300 DWAPUIODRHWFDP-UHFFFAOYSA-N 213.369 1.143 0 40 BDAB O=C(c1cnco1)N1CC[C@H](c2ccn[nH]2)C1 205681666 FUFSSSFDVYUKGS-QMMMGPOBSA-N 232.243 1.027 0 40 BDAB CCOC(=O)/C=C/c1c[nH]c(C(=O)OCC)c1 1725235 ZXSDYTWAFDUANC-AATRIKPKSA-N 237.255 1.768 0 40 BDAB O=C(O)c1cccc(C(=O)NC2CCOCC2)c1 36320208 WQUFWXDNNWAYBB-UHFFFAOYSA-N 249.266 1.294 0 40 BDAB COC(=O)c1cscc1OC(C)=O 39241145 LULQEVLYHKUJHR-UHFFFAOYSA-N 200.215 1.460 0 40 BDAB in-vitro Cc1ccccc1CN(C)[C@@H]1CC[C@@H]1O 585298310 UAODFTRICKRGCP-OLZOCXBDSA-N 205.301 1.950 0 40 BDAB Clc1cc(-n2cnnn2)ccc1-n1ccnc1 15081987 WMLDQGBHHSRRCD-UHFFFAOYSA-N 246.661 1.501 0 40 BDAB C/C(=C/C(=O)O)C(=O)NCCc1ccccc1 100384649 HRLXQLWVFWCBDU-KTKRTIGZSA-N 233.267 1.376 0 40 BDAB O=C(O)C1(C(=O)N2CCc3ccccc3C2)CC1 50290497 DJAKLRIJFPFOMY-UHFFFAOYSA-N 245.278 1.436 0 40 BDAB CC(C)NC(=O)c1ccc(C(=O)NC(C)C)cc1 29545 OZONEZQDQTYOAY-UHFFFAOYSA-N 248.326 1.963 0 40 BDAB O=C1c2ccccc2C(=O)N1CCn1ccnc1 337652 BVRXXBNZYYMNMI-UHFFFAOYSA-N 241.250 1.179 0 40 BDAB [O-][n+]1ccccc1SCc1nc(C2CC2)no1 46586389 PIKNMTCUXDYHRO-UHFFFAOYSA-N 249.295 1.873 0 40 BDAB O=C(O)[C@H]1C=C[C@H](C(=O)O)c2ccccc21 1564619 FMPOSZITAILTAE-UWVGGRQHSA-N 218.208 1.593 0 40 BDAB CCN(CC)CCNC(=N)c1ccccc1 1685205 PJOQKQZFNJNIND-UHFFFAOYSA-N 219.332 1.943 0 40 BDAB O=Cc1c(Cl)[nH]n(-c2ccccc2)c1=O 3852163 CMOZLQCARNOIRO-UHFFFAOYSA-N 222.631 1.632 0 40 BDAB CC(=O)Cc1ccc2[nH]c(C)cc(=O)c2c1 8628668 JEUBEHDFINEVQG-UHFFFAOYSA-N 215.252 1.968 0 40 BDAB COCCNc1ncnc2ccsc12 37375034 GIKVGCOFOZMMGX-UHFFFAOYSA-N 209.274 1.750 0 40 BDAB in-vitro O=C(NC[C@@H]1CCOC1)Nc1ccccn1 47068089 JQFZTKJKWRAHBG-VIFPVBQESA-N 221.260 1.240 0 40 BDAB Cn1c(CN)nc2cc(Br)ccc21 37441279 SPDNDDKUZOMHNH-UHFFFAOYSA-N 240.104 1.795 0 40 BDAB Cc1cccc(/C=C2\NC(=S)N(C)C2=O)c1 9189145 KCDWZOWEHMYUIT-YFHOEESVSA-N 232.308 1.682 0 40 BDAB COc1cc2c(cc1OC)CCNCC2 12481652 MHKDOURMQPZPAG-UHFFFAOYSA-N 207.273 1.392 0 40 BDAB in-vitro CCCCCN1CC(=O)N[C@@H]1c1cncs1 97052987 PATUWGYUGHMNPP-NSHDSACASA-N 239.344 1.764 0 40 BDAB CCOC(=N)[C@](F)(CC)C(=O)OCC 104051865 JUTCJGATDAGRNG-SECBINFHSA-N 205.229 1.682 0 40 BDAB Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21 47843870 GQDZSSODSXPNQY-UHFFFAOYSA-N 233.271 1.964 0 40 BDAB c1ccc(-n2nnnc2S[C@@H]2CCNC2)cc1 51783999 JPTCRJBEPLLION-SNVBAGLBSA-N 247.327 1.116 0 40 BDAB OCc1nc2c(Br)cccc2[nH]1 57348341 MKWHLNKGLAEXPR-UHFFFAOYSA-N 227.061 1.818 0 40 BDAB O=C(NO)NCC1(c2ccccc2)CC1 12604512 URCJFAULZPUOJI-UHFFFAOYSA-N 206.245 1.407 0 40 BDAB CCn1nccc1CN(C)C(=O)CC(C)C 28219261 HSSFQRVOGBMXRR-UHFFFAOYSA-N 223.320 1.908 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)[C@H]2CC(=O)O 100501860 LWVQRKXAZCLJPX-AHKPZJBNSA-N 212.289 1.894 0 40 BDAB O=C(O)CC1CCN(CC(F)F)CC1 35655600 DFUVQEJYNQRCES-UHFFFAOYSA-N 207.220 1.438 0 40 BDAB in-vitro CCS[C@H]1CC[C@H](N(C)CCCO)C1 76070217 CUMSKDXZHWXNBC-QWRGUYRKSA-N 217.378 1.975 0 40 BDAB CNc1snc(C)c1C(=O)NCC(C)C 27770075 ZKDJBTDMHLGKSS-UHFFFAOYSA-N 227.333 1.879 0 40 BDAB OC[C@](F)(Cl)C(F)(F)Br 64220189 ONRVPVQJMKJRRW-UWTATZPHSA-N 227.407 1.871 0 40 BDAB CSCC(=O)Nc1c(C)nn(C)c1C 45000270 JWVNSWGQEXPLNY-UHFFFAOYSA-N 213.306 1.338 0 40 BDAB CS[C@H](C)C(=O)N[C@H]1CCc2nccn2C1 97197947 JJISUMRDXMEKJW-BDAKNGLRSA-N 239.344 1.066 0 40 BDAB O=C(O)CCNCc1ccc(Br)o1 36892032 PRQCDCXAGNGQNV-UHFFFAOYSA-N 248.076 1.606 0 40 BDAB NC(=S)/C(=C/c1ccccc1O)C(=O)O 3407345 QIKZKJFWFMPDKH-ALCCZGGFSA-N 223.253 1.146 0 40 BDAB NNCCOc1cccc(Br)c1 21967343 CYMXRSNVKWFSMD-UHFFFAOYSA-N 231.093 1.291 0 40 BDAB Cc1cc(CNc2ccc(C(N)=O)cc2)no1 48657394 LXHVNHLTRORZED-UHFFFAOYSA-N 231.255 1.694 0 40 BDAB COc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 18217774 CQBYTSJUANALCB-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB COc1ccc(OC)c([C@H]2CCNC2)c1 19088867 CFXGZDPEXFOZFF-VIFPVBQESA-N 207.273 1.781 0 40 BDAB in-vitro O=C(NC[C@@H]1CCCNC1)c1ccccc1F 19390167 KUSRTXAMFSKVAK-SNVBAGLBSA-N 236.290 1.555 0 40 BDAB Cc1cc(N2CCCC2)n2ncnc2n1 14246807 ZZMLXQJHYXNMBA-UHFFFAOYSA-N 203.249 1.033 0 40 BDAB CC(=O)CS(=O)(=O)c1ccccc1Cl 67172622 BJTMXUOWZYOYSB-UHFFFAOYSA-N 232.688 1.703 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)CCC(=O)O)[C@@H]1C 4601942 IVWRIOWFEJWQBO-BBBLOLIVSA-N 227.304 1.792 0 40 BDAB CC(C)[C@H]1NC(=O)N[C@H](CC(=O)O)C1(C)C 5847045 ZBAUWHVYDITMCK-VXNVDRBHSA-N 228.292 1.193 0 40 BDAB NC1(C(=O)NCc2cc(F)cc(F)c2)CC1 83354403 HNBOSYQYYQIDGZ-UHFFFAOYSA-N 226.226 1.072 0 40 BDAB Cc1noc(C)c1[C@@H](C)N1CCC(=O)NC1=O 94204930 RINYZVPMSIPRRN-SSDOTTSWSA-N 237.259 1.294 0 40 BDAB Cc1cc(NC(=O)CNCc2ccco2)no1 8345187 ALKCJBWVDSAOCS-UHFFFAOYSA-N 235.243 1.304 0 40 BDAB Nc1ccc(OCCO)cc1C(F)(F)F 19870511 LLWIMKXVVRACGD-UHFFFAOYSA-N 221.178 1.659 0 40 BDAB in-vitro CCc1cn(-c2ccc(N)c(F)c2)nn1 71789027 XJVFPQFPRSBRLW-UHFFFAOYSA-N 206.224 1.551 0 40 BDAB O=C(NC1(C(=O)O)CC1)C1CCCCCC1 96424769 OGYYWMXISLMCPL-UHFFFAOYSA-N 225.288 1.690 0 40 BDAB C[C@@H]1CC[C@@H](C(=O)NCC(=O)c2ccco2)O1 97107439 ZJIRYSPTBBLSJX-KCJUWKMLSA-N 237.255 1.146 0 40 BDAB Cc1cc(C(=O)O)n(-c2ccccn2)n1 77606480 APTPDHYDWCSKDS-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB Cc1cc(C(=O)N2CCN[C@H](C)C2)ccc1F 88058884 WQYUPLNKMXMXFV-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB CC(=O)[C@@H](C)OC(=O)c1ccc(NC2CC2)nc1 95954513 MHDMDWDUOKLBEP-SECBINFHSA-N 248.282 1.790 0 40 BDAB C[C@H]1NCCC[C@H]1NC(=O)c1ccccc1 85727078 WMBYWJVOFMWFNQ-ZYHUDNBSSA-N 218.300 1.557 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)/C=C/c1ccccn1 89937767 YLFDWYRFWVYNIG-SYTKJHMZSA-N 245.326 1.257 0 40 BDAB CC[C@H](C)NC(=O)c1cc(N)n(CC)n1 408715745 DCNLYRSCIHFPPH-ZETCQYMHSA-N 210.281 1.014 0 40 BDAB Cc1cccc2c1NC(=O)C[C@@H]2C(=O)O 62712352 XMFDQHLRNFZYNG-QMMMGPOBSA-N 205.213 1.505 0 40 BDAB C[C@@H](c1cccnc1)N1C[C@H](C(=O)O)CC1=O 35691869 QTSYRLLECXZAQI-WCBMZHEXSA-N 234.255 1.076 0 40 BDAB O=C(NCCc1ccccc1F)[C@H]1CCCO1 36396234 IYFNAKWRXHZWOS-GFCCVEGCSA-N 237.274 1.663 0 40 BDAB Cc1cc(C)nc(NC(=O)[C@@H]2C[C@@H]2C)n1 32735943 SIRJKYARBVBRDH-IMTBSYHQSA-N 205.261 1.688 0 40 BDAB C[C@@H]1CS(=O)(=O)c2ccccc2[C@H]1N 35755632 NKQDYSFBXSCBFA-XCBNKYQSSA-N 211.286 1.110 0 40 BDAB COC(=O)[C@]12CC[C@](C)([C@@H]1C(=O)O)C2(C)C 218261220 VPMKDMPRGDBLAQ-BPTDKIDVSA-N 226.272 1.687 0 40 BDAB CN1CC=C(C(=O)NCc2ccccc2)CC1 32604126 VROWPYUQGQBRGH-UHFFFAOYSA-N 230.311 1.565 0 40 BDAB CC(C)CCC[C@H](O)[C@H]1C[C@H](CO)OC1=O 72319872 DRHZNTAKNLCGTI-MXWKQRLJSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro CN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)O)C1 225608051 NSQXKHFRWPYZGY-MNOVXSKESA-N 223.247 1.556 0 40 BDAB C[C@H]1CN(C(=O)CCc2cccnc2)C[C@H](C)O1 48331999 UDWQGMNXZNVYDH-RYUDHWBXSA-N 248.326 1.650 0 40 BDAB Cn1nccc1CSc1nccn2ccnc12 193560735 MWAJIQAKJULWGG-UHFFFAOYSA-N 245.311 1.755 0 40 BDAB COCc1cc(C(=O)NC(C)C)ccc1OC 224393090 DRXSBAJWUSQLSI-UHFFFAOYSA-N 237.299 1.980 0 40 BDAB C[C@@H](CNC[C@H]1CCCO1)C(=O)OC(C)(C)C 47219088 MDPGJIQDPHAHST-WDEREUQCSA-N 243.347 1.733 0 40 BDAB Cc1ccc2nc(N3C=NNC=N3)sc2c1 40538095 UVMKKKTUKNJQEU-UHFFFAOYSA-N 231.284 1.901 0 40 BDAB COC(=O)c1nccc(-c2ccccc2)n1 196068622 CUKXRIDBAMITNG-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB CNC(=O)CCCOc1nn(C)c2ccccc12 226865327 FGRVZXPERPVJDI-UHFFFAOYSA-N 247.298 1.478 0 40 BDAB CC(C)(C)c1cc(N2CCNCC2)ncn1 148651380 JJKOIUXUTMKYCH-UHFFFAOYSA-N 220.320 1.184 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(F)(F)F 95642218 DRKWWMGEXDHBSK-BYPYZUCNSA-N 243.181 1.527 0 40 BDAB CNC(=O)CCN1CCC(F)(F)[C@@H](C)C1 336008452 KGCZRHXQAQZPTI-QMMMGPOBSA-N 220.263 1.100 0 40 BDAB O=C1N(c2ccsc2)CC[C@@]12CCCNC2 96224583 FFLBIZRFJFAWPS-GFCCVEGCSA-N 236.340 1.855 0 40 BDAB CC(C)CCN1C[C@@H]2CN[C@H](C)[C@@H](C2)C1 95093777 ASNWQCZZCXAZLN-AGIUHOORSA-N 210.365 1.962 0 40 BDAB CN1C(=O)CCC12CCN(Cc1ccco1)CC2 96228008 YUVUDMPQKXKZGJ-UHFFFAOYSA-N 248.326 1.866 0 40 BDAB CN1CCC[C@H]1c1n[nH]c2c1[C@H](N)CCC2 242750665 ZVFZUUAVIAYGQA-SCZZXKLOSA-N 220.320 1.513 0 40 BDAB C[C@H]1COCCN1Cc1noc(C(C)(C)C)n1 51687509 QZZXEZCJMDTNBI-VIFPVBQESA-N 239.319 1.588 0 40 BDAB c1cn(-c2nccnc2[C@H]2CCCNC2)cn1 257197531 CDWVXHJJZHRRCT-JTQLQIEISA-N 229.287 1.129 0 40 BDAB CCCC[C@H](C)C(=O)N[C@H](CO)[C@H]1CCCO1 252500705 TUKAQOKUQXODTH-QJPTWQEYSA-N 243.347 1.469 0 40 BDAB OC[C@H]1CCn2nccc2CN1Cc1ccco1 585097119 HPHJFGOWYRIUFT-GFCCVEGCSA-N 247.298 1.243 0 40 BDAB COCCNC(=O)N[C@H](C)c1cc(C)oc1C 49371460 KPZWFUQUARNHCL-SECBINFHSA-N 240.303 1.903 0 40 BDAB C=CC(=O)N1CCC[C@@H]1COc1cccnc1C 585141577 VVMAMESBDIWUBD-GFCCVEGCSA-N 246.310 1.946 0 40 BDAB C[C@H]1CCCN(CCOC(C)(C)C)[C@H]1CO 110699808 KZYPVBJSAGRHSP-RYUDHWBXSA-N 229.364 1.894 0 40 BDAB O=C(O)C=C(Br)Br 13450845 VWWPGQPTCCQNIO-UHFFFAOYSA-N 229.855 1.702 0 40 BDAB in-vitro O=C(c1ccncc1F)N1C[C@H]2C[C@H]1CS2 322010765 PCJHOEHAZRDBMD-JGVFFNPUSA-N 238.287 1.551 0 40 BDAB CO[C@@H]1C[C@H]2OC3(CCCCC3)O[C@@H]2CO1 5049486 GNHPQQIRKCZYCY-MXWKQRLJSA-N 228.288 1.824 0 40 BDAB COc1ccc(-c2cc(N)n[nH]2)cc1C 5593881 XNPMMKCLCJOAAG-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB NC[C@H]1CCCN(Cc2ccc(F)cc2)C1 11888347 YUZWLFIRLGSVNF-GFCCVEGCSA-N 222.307 1.996 0 40 BDAB CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 19459937 RMHMIRPPKXCVOY-LLVKDONJSA-N 222.219 1.223 0 40 BDAB Nc1ccc(N2CCCC2=O)cc1C=O 166107347 AYFAQDPIYQVCIA-UHFFFAOYSA-N 204.229 1.208 0 40 BDAB NC(=O)[C@H]1CCCN1C(=O)/C=C/c1ccccc1 1585890 MERXNPGGVHZRDJ-IDVQTMNDSA-N 244.294 1.176 0 40 BDAB CCCCc1nc([C@H]2COCCN2)no1 159505110 KXACPQRLOWLTOM-MRVPVSSYSA-N 211.265 1.073 0 40 BDAB CCOC(=O)/C=C/C(=O)N(C)c1ccccc1 1700638 LCYONFJGZUZHAG-MDZDMXLPSA-N 233.267 1.769 0 40 BDAB CNC(=O)Nc1ccc(C(=O)OC)cc1 134413 SJFIQPFQSDLMHA-UHFFFAOYSA-N 208.217 1.225 0 40 BDAB CCNC(=O)NCc1ccc(OC)c(OC)c1 16681698 GUTFSPPCUTWVDO-UHFFFAOYSA-N 238.287 1.523 0 40 BDAB Cc1cc(NC[C@H]2CCCOC2)ncn1 40727370 RKFZILJKJWIQAK-SNVBAGLBSA-N 207.277 1.624 0 40 BDAB O=C(COC1CCCCC1)NC[C@H]1CCNC1 195559568 WIRNNZGBRDYWLW-NSHDSACASA-N 240.347 1.061 0 40 BDAB CC1(C)C=C(C(=O)O)CN1C(=O)c1ccccc1 953089891 WVSHWPRYAOLKDV-UHFFFAOYSA-N 245.278 1.932 0 40 BDAB CN(C)c1ccnc(O[C@H]2CCSC2)n1 585650805 FQHIIRVQVIAOSF-QMMMGPOBSA-N 225.317 1.427 0 40 BDAB COc1ccc(F)c([C@H]2NC(=O)CC[C@H]2N)c1 19551255 GNRWIYIZHULJGO-ZYHUDNBSSA-N 238.262 1.113 0 40 BDAB NCC1(N2CCSCC2)CCCC1 20257123 SCWMAKVILHASMA-UHFFFAOYSA-N 200.351 1.307 0 40 BDAB in-vitro COCC(=O)N[C@@H](C)c1ccc(F)c(F)c1 40459811 DTMMISHPBDJYEM-ZETCQYMHSA-N 229.226 1.788 0 40 BDAB COc1ccc(Cl)cc1NCC(=O)O 20154807 NXAKHKLNBVSWBW-UHFFFAOYSA-N 215.636 1.845 0 40 BDAB in-vitro CC[C@H]1CN(C(=O)c2ccco2)CCO1 40497507 JWUVTXWIJYELSR-VIFPVBQESA-N 209.245 1.531 0 40 BDAB Cc1c([C@@H](C)NC(=O)CC(C)C)cnn1C 40504993 HGUUDSABKKZMST-SECBINFHSA-N 223.320 1.952 0 40 BDAB O=C(CNC(=O)C1CCC1)NCc1ccccc1 32583000 WBEVLFTUZPQOKH-UHFFFAOYSA-N 246.310 1.219 0 40 BDAB Cc1cc(C)nc(SCCC(=O)N(C)C)n1 386138 QOHMBVSRFLFYJG-UHFFFAOYSA-N 239.344 1.664 0 40 BDAB O=C(O)C1=C[C@H]2C=C(Cl)C=C[C@H]2OC1=O 1705118 WRZTVJCAWPFAED-SVGQVSJJSA-N 226.615 1.232 0 40 BDAB O=C(O)[C@@H](Cc1ccccc1)N1CCCOC1=O 41158342 PNDJDMGOGUXENJ-LLVKDONJSA-N 249.266 1.525 0 40 BDAB in-vitro CC(C)C(=O)Nc1ccc2oc(=O)[nH]c2c1 41261644 DRPRSZDVWIHDJF-UHFFFAOYSA-N 220.228 1.716 0 40 BDAB OCc1cccc[n+]1CCc1ccccc1 480069 UBVAUDSYAZGUDY-UHFFFAOYSA-N 214.288 1.709 0 40 BDAB COc1cc(NC(=O)N(C)C(C)C)ncn1 96501625 ULDPRBKPNWNIOK-UHFFFAOYSA-N 224.264 1.357 0 40 BDAB CC(C)N(CCC(=O)O)C(=O)[C@H]1C[C@H]1C1CC1 97035613 WYGIVIKVGZISCX-QWRGUYRKSA-N 239.315 1.744 0 40 BDAB CN(Cc1ccccc1)C(=O)N1CCNCC1 22143963 JDIKOLJCDVKAKO-UHFFFAOYSA-N 233.315 1.144 0 40 BDAB in-vitro Cc1ccnc2[nH]c(-c3nccnc3N)nc12 104225929 ZEKHOPZPJHOJJG-UHFFFAOYSA-N 226.243 1.306 0 40 BDAB CC(C)N1CCC(NC(=O)c2cnccn2)CC1 22989542 KUTTTWSBRYWUGD-UHFFFAOYSA-N 248.330 1.079 0 40 BDAB Cc1cc(C(=O)Nc2c3c(nn2C)CCC3)on1 23135774 SQRSQKPZHFZFNZ-UHFFFAOYSA-N 246.270 1.458 0 40 BDAB Cc1cccc(C(=O)NC[C@@H](C)N2CCCC2)n1 42509769 FCCLDFQTBQUQON-GFCCVEGCSA-N 247.342 1.604 0 40 BDAB O=C(N[C@@H]1C[C@@H]2CNC[C@@H]2C1)c1cccc(F)c1 107746048 XDSNTWRLHXQCMV-PTEHBNRSSA-N 248.301 1.554 0 40 BDAB OC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1cccnc1 107816837 GIYOOAXVAPDOTN-BFHYXJOUSA-N 248.326 1.053 0 40 BDAB N[C@@H]1CCCN(Cc2ccnc(Cl)c2)C1 52709619 YCOGOMUBWVNMLO-SNVBAGLBSA-N 225.723 1.658 0 40 BDAB O=C(NC1CCCCC1)NC1CCC(O)CC1 35115081 DYXPENYBWXISPS-UHFFFAOYSA-N 240.347 1.922 0 40 BDAB C[C@@H](Nc1ccncc1N)[C@H]1CCCO1 35734651 HEVLKRGBQKVEKS-LDYMZIIASA-N 207.277 1.643 0 40 BDAB in-vitro Cc1nc(-c2ccc(C(=O)N(C)C)cc2)no1 64543266 DWXYKFNSSCGSDD-UHFFFAOYSA-N 231.255 1.747 0 40 BDAB CCCCCS(=O)(=O)CCCCN 58251596 LDOXEIIKJMFBNK-UHFFFAOYSA-N 207.339 1.330 0 40 BDAB CC[C@H](C)C(=O)NCc1cccnc1N(C)C 36392136 OBGNQHBKRIOZCU-JTQLQIEISA-N 235.331 1.810 0 40 BDAB CC(C)C(=O)NCCc1ccc2c(c1)OCCO2 13011545 HZANZYBFQZGSNJ-UHFFFAOYSA-N 249.310 1.773 0 40 BDAB c1cncc(N2CC[C@@]3(CCCN3)C2)c1 3937363 NXIPMBQVNTWEEX-LBPRGKRZSA-N 203.289 1.414 0 40 BDAB in-man CCn1ncc(-c2nnc(N)s2)c1C 408717516 DYQOCQBRILQLRF-UHFFFAOYSA-N 209.278 1.312 0 40 BDAB Cc1ccc(NCc2ncnn2C)cc1F 83970423 LVBWBXGHCXANNA-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB Cc1occc1C(=O)NCCCN(C)C 6254715 YDBVSMZANHLVBB-UHFFFAOYSA-N 210.277 1.270 0 40 BDAB NCc1cccc(N2CCCCC2=O)c1 19415724 IYERCEJLGNFGOU-UHFFFAOYSA-N 204.273 1.662 0 40 BDAB in-vitro CCN(CCC(=O)O)c1cccc(OC)c1 14001756 HRTTZDJOYAFHGI-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB Cc1ccc(OCCC(=O)N2CCOCC2)cc1 65520452 ZOMFPDKOCKCJQQ-UHFFFAOYSA-N 249.310 1.623 0 40 BDAB COc1ccc(/C=C/C=C2/NC(=O)NC2=O)cc1 409060295 ZHOYLABREWOYOV-TTWWKFCBSA-N 244.250 1.432 0 40 BDAB COCCc1ccc(O[C@@H]2CCNC2)cc1 14632289 DDWDKHMNQHMXBN-CYBMUJFWSA-N 221.300 1.616 0 40 BDAB CC1(C)C[C@]2(C)OCCN2C(=S)N1 4834281 HUPUFPXSNNNGIZ-VIFPVBQESA-N 200.307 1.092 0 40 BDAB CN(C)c1ccnc(NC(=O)c2cc[nH]n2)c1 96010800 BMKANXXVQGLMAX-UHFFFAOYSA-N 231.259 1.123 0 40 BDAB C[C@H]1CN(C(=O)C2CCCC2)C[C@@H](C)O1 16580598 NQKSHIJAEHLCDX-AOOOYVTPSA-N 211.305 1.812 0 40 BDAB CNC(=O)c1cccc(Cn2ccccc2=O)c1 72949360 KIBSKEMETOZNKE-UHFFFAOYSA-N 242.278 1.256 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@H]2[C@@H](N)CC[C@@H]21 306143400 YBKQTUGFQHAILU-GUBZILKMSA-N 242.319 1.112 0 40 BDAB CC[C@@H](CCO)NC(=O)c1ccncc1Cl 95439944 OWEVGWGILDCKSO-QMMMGPOBSA-N 242.706 1.626 0 40 BDAB CCOC(=O)[C@@H]1CS[C@H](c2ccco2)N1 98072837 VLLJFQQDSAQOFZ-IONNQARKSA-N 227.285 1.546 0 40 BDAB COCCCOC(=O)c1cnc2c(c1)ncn2C 95945138 QPPNGMGDULZOMD-UHFFFAOYSA-N 249.270 1.162 0 40 BDAB CON(C)C(=O)NCCc1cccc(O)c1 95942794 AQYSBOGCNHNCNB-UHFFFAOYSA-N 224.260 1.138 0 40 BDAB CCOC(=O)[C@]1(N)C[C@@H]1c1ccccc1 75422376 DXQQKLKCMSJJEX-PWSUYJOCSA-N 205.257 1.435 0 40 BDAB CCOc1ccc(OS(C)(=O)=O)cc1 69056591 SAONLFLRDGFMSE-UHFFFAOYSA-N 216.258 1.424 0 40 BDAB O=c1cnc(-c2ccc3c(c2)OCO3)c[nH]1 22115671 ZMOAQTQWVMZBMQ-UHFFFAOYSA-N 216.196 1.166 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1cccc(C)c1 67173362 IRQBRAFXEUYDDN-RYUDHWBXSA-N 219.284 1.471 0 40 BDAB C[C@@H](Cn1cnc2c1CCCC2)C(=O)O 127256778 WTGRMTXVOJHGGC-QMMMGPOBSA-N 208.261 1.483 0 40 BDAB c1cnc(N2CCC(c3ccncn3)CC2)nc1 72357223 YPASHAIQKPHKHB-UHFFFAOYSA-N 241.298 1.651 0 40 BDAB C[C@@H]1CCCCN1C(=O)n1cc[n+](C)c1 32628709 XXOQFMMNDJQEGT-SNVBAGLBSA-N 208.285 1.155 0 40 BDAB Cc1cccc(N(CCO)CCCN)c1 34959892 APINUFYSOZLKDD-UHFFFAOYSA-N 208.305 1.143 0 40 BDAB N[C@H]1COC[C@H]1Oc1ccc(Cl)cc1 218679625 ADMUYJRHTHMVGP-VHSXEESVSA-N 213.664 1.445 0 40 BDAB C[C@H](Sc1ccc(O)cc1)C(=O)NC(N)=O 37995698 MCILXGXNNQUXSW-LURJTMIESA-N 240.284 1.068 0 40 BDAB CSc1nnc(CO)n1-c1ccccc1 75844714 KBSHGCLQXQQPAA-UHFFFAOYSA-N 221.285 1.482 0 40 BDAB COC(=O)c1n[nH]cc1-c1ccncc1 34240236 SOXZUDICJVTYRI-UHFFFAOYSA-N 203.201 1.258 0 40 BDAB Brc1ccncc1[C@@H]1CO1 217529027 NNIJRMSSIUMOSS-ZETCQYMHSA-N 200.035 1.915 0 40 BDAB CCOC(=O)[C@@H]1COc2c(cccc2OC)C1 76490578 BGEXBXDZLXKFCR-JTQLQIEISA-N 236.267 1.809 0 40 BDAB COC(=O)C[C@H](C)NCc1ccncc1 35748693 IAKGAFZZFXFHFG-VIFPVBQESA-N 208.261 1.123 0 40 BDAB CO[C@H](c1ccccc1)c1noc(CN)n1 72417711 IJHPXROKYFAFAL-SNVBAGLBSA-N 219.244 1.264 0 40 BDAB O=C(OCC[C@H]1CCCCN1)C1CCOCC1 42768830 ZLEUALVNBGSONP-GFCCVEGCSA-N 241.331 1.488 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(C(F)(F)F)=NN[C@H]2C1 228930302 CCEQDGINPQGZET-CAHLUQPWSA-N 234.221 1.882 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 225505585 JKPPLSZNFJJAHB-YIZRAAEISA-N 210.273 1.943 0 40 BDAB c1ccc(N2CC[C@@]3(CCNC3)C2)cc1 82713857 QPHJQCAPTXSDDP-CYBMUJFWSA-N 202.301 1.876 0 40 BDAB CCC[C@H](C(=O)O)[C@@H](O)C(F)(F)F 199552239 BLUFEYGVLACURL-CRCLSJGQSA-N 200.156 1.411 0 40 BDAB CC(C)N1CC(Cn2cc(Cl)cn2)C1 1849312461 DFSZJPZKMVKOML-UHFFFAOYSA-N 213.712 1.877 0 40 BDAB CCOc1cccc(OS(C)(=O)=O)c1 196653003 ZQDCVYANMCNPTL-UHFFFAOYSA-N 216.258 1.424 0 40 BDAB O=c1[nH]c2ccc(OC(F)(F)F)cc2c(=O)o1 221815469 WOMKETYGRLXPGY-UHFFFAOYSA-N 247.128 1.380 0 40 BDAB O=C(Nc1cccc(F)c1)[C@@H]1CC[C@@H](O)C1 336049910 BBIJYLYZRHSDKX-LDYMZIIASA-N 223.247 1.925 0 40 BDAB CCCn1cc([C@@H](O)C2(C(=O)O)CCC2)cn1 95093797 ISAQCNWDNFHPQL-SNVBAGLBSA-N 238.287 1.581 0 40 BDAB CC(C)OC(=O)c1cccnc1N[C@@H](C)CO 97379683 CVRUZDXDJIOHAO-VIFPVBQESA-N 238.287 1.440 0 40 BDAB C[C@@H]([C@@H](O)c1cccc(Cl)c1)S(C)(=O)=O 96519314 GNULZPYSSGDYER-OIBJUYFYSA-N 248.731 1.807 0 40 BDAB C[C@@H]1CCC[C@@H](C)N(S(C)(=O)=O)C1 98013622 HRKWKEAHPUKGAR-RKDXNWHRSA-N 205.323 1.457 0 40 BDAB O=C1C[C@]2(CCNC2)CN1c1ccsc1 96239435 PAEHYVNKGLXTNJ-NSHDSACASA-N 222.313 1.465 0 40 BDAB CN1C[C@@H]2COC[C@]2(COc2ccccn2)C1 96209401 SAAHLJISQUAILS-YPMHNXCESA-N 234.299 1.039 0 40 BDAB CCOC(=O)C(=O)c1cc(F)cc(OCC)c1 95731900 GWXLLCWAWQROHM-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(N)C1 91305081 WVHBMTCLKVJTOE-GZMMTYOYSA-N 212.293 1.345 0 40 BDAB Cc1cc(C(=O)N2CCC3(CC2)COC3)no1 96051224 MMNZDOUTGKOTEJ-UHFFFAOYSA-N 236.271 1.236 0 40 BDAB CCCn1cc(CNCCCCO)c(C)n1 256052891 PBQDUECIDWCBPH-UHFFFAOYSA-N 225.336 1.464 0 40 BDAB CCn1ccc(-c2cc(C(=O)OC)no2)n1 252498133 QUOCVMQRRRQFHD-UHFFFAOYSA-N 221.216 1.345 0 40 BDAB CCCS(=O)(=O)Nc1ccccc1F 45929199 OHAWXAXSGPQHIZ-UHFFFAOYSA-N 217.265 1.977 0 40 BDAB in-vitro COC(=O)c1ccnc(Cl)c1C(=O)OC 83070977 YFIVPCNBMBAUSK-UHFFFAOYSA-N 229.619 1.308 0 40 BDAB CCCNC(=S)Nc1cccnc1OC 223870989 SSEICQXHNCPYQU-UHFFFAOYSA-N 225.317 1.787 0 40 BDAB Cc1cnc([C@H]2CN(c3ccncn3)CCO2)[nH]1 205688446 XRAJTUXRCHUUFN-SNVBAGLBSA-N 245.286 1.086 0 40 BDAB CCOC(=O)[C@@]1(F)C[C@H]2CCCN2C(=O)O1 217455322 NAPPSIHVTUXEGW-GMSGAONNSA-N 231.223 1.220 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC(Cn2cncn2)C1 1888890517 VWIJEPYEKFVIOK-UHFFFAOYSA-N 238.291 1.145 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1COC[C@H](C(=O)O)C1 258148051 ZUXNWTSXNXSGIT-HTQZYQBOSA-N 245.275 1.001 0 40 BDAB Cc1ccc(CC(=O)NC2=NCCS2)cc1 20441742 IWXUOOCREDYGCI-UHFFFAOYSA-N 234.324 1.757 0 40 BDAB CCCCCNc1ccc(C(N)=O)cc1N 35330716 ULVSRXUMTHADGZ-UHFFFAOYSA-N 221.304 1.970 0 40 BDAB Cc1nc(N2C[C@H](C)C[C@@H](C)C2)ncc1C(=O)O 13638905 JWSQZHVQCVZHLI-RKDXNWHRSA-N 249.314 1.966 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]2C[C@@H]21 108383000 URGIRQGDXRVYST-CIUDSAMLSA-N 213.277 1.377 0 40 BDAB CN(C)C1CCN(c2cccc(N)c2)CC1 36191078 PAXRRGPCHPJUPC-UHFFFAOYSA-N 219.332 1.799 0 40 BDAB O=C(NCCC1=CCCCC1)c1ccc(O)nn1 27389843 GPYGHUKTPMNSJU-UHFFFAOYSA-N 247.298 1.803 0 40 BDAB COc1ccc(C[C@@H](C(=O)O)N2CCCC2)cc1 41303047 CRYKWDSRAHBOBM-ZDUSSCGKSA-N 249.310 1.787 0 40 BDAB Cc1cc(NC(=O)c2ccccn2)n(C)n1 27934225 OTYSCRMDLBXLDG-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC2)C[C@@H]1CN 114870846 SUMSUPZIMDXTDF-SECBINFHSA-N 226.320 1.735 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1F)C1CCOCC1 585385673 FRDISSSFQOVLNU-NXEZZACHSA-N 215.268 1.420 0 40 BDAB CCOc1ccc(-n2nc(C(=O)O)cc2O)cc1 217700742 ILVCCPBDTPRUFV-UHFFFAOYSA-N 248.238 1.675 0 40 BDAB O=C(O)CC1(CC(=O)NCC2CC2)CCCC1 40223871 DUDPCAJUVVVSSN-UHFFFAOYSA-N 239.315 1.938 0 40 BDAB CN(C)C1CCN(C(=O)NC2CCCC2)CC1 31084154 MTJMINAUAJEIJU-UHFFFAOYSA-N 239.363 1.665 0 40 BDAB Cc1cc(NCCc2nccn2C)ncn1 40727446 CNYYTSGMUDSLDE-UHFFFAOYSA-N 217.276 1.173 0 40 BDAB Cc1cc(C)n(-c2nc(CC(=O)O)cs2)n1 11761004 ZWMLAXVEMMMXAB-UHFFFAOYSA-N 237.284 1.573 0 40 BDAB Cc1ccc(CSc2nncn2N)cc1 148079 QCEJOVFVWQBUAO-UHFFFAOYSA-N 220.301 1.593 0 40 BDAB CCOC(=O)CNCc1cccc(Cl)c1 1743878 PWIILWVXHJQBRU-UHFFFAOYSA-N 227.691 1.993 0 40 BDAB CC(C)CCC(=O)N1CCC2(CC1)OCCO2 32787145 GPTAMVIDBDBQFP-UHFFFAOYSA-N 241.331 1.788 0 40 BDAB Cn1ccc(CNCc2ccc(F)cc2)n1 2536091 YMLZJWMMHLHDBE-UHFFFAOYSA-N 219.263 1.849 0 40 BDAB CCO/C=C1/C(=O)NC(=O)c2cc(OC)ccc21 3078017 UZGOOENQOQBNQE-YRNVUSSQSA-N 247.250 1.343 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1ccco1 97018234 HFXUEKSKWMMRHT-LLVKDONJSA-N 225.244 1.653 0 40 BDAB CC[C@@H](C)NC(=O)c1cccc(CN)c1 22150433 UGXANNZSHQYPTI-SECBINFHSA-N 206.289 1.674 0 40 BDAB in-vitro CCC[C@@H](C)C(=O)N[C@@H](C)CC(=O)O 37457914 SPNJJVNKEQUYTK-SFYZADRCSA-N 201.266 1.402 0 40 BDAB Cc1oc(C)c(C(=O)NC[C@@H](C)C(=O)O)c1C 54333286 WFJKQZMDYDZPPH-ZCFIWIBFSA-N 239.271 1.655 0 40 BDAB COc1cccc(CO[C@@H]2CCCNC2)c1 42782988 YCKLYZYEGUYXSY-CYBMUJFWSA-N 221.300 1.964 0 40 BDAB in-vitro COc1cccc(CC(=O)Nc2cnn(C)c2)c1 25311300 MENNZFRUVUOPPE-UHFFFAOYSA-N 245.282 1.610 0 40 BDAB CC[C@@H](C)C(=O)NCc1cccc(C(N)=O)c1 25334034 LONOHCSDBRCKSK-SECBINFHSA-N 234.299 1.448 0 40 BDAB O=C1C[C@H]2c3ccccc3[C@H]3OC(=O)[C@@H]2[C@H]13 104079870 BYCOICCAZRCHAN-PDEGPIFNSA-N 214.220 1.587 0 40 BDAB CC(C)(C)C[C@@H]1CCCN1S(N)(=O)=O 57926501 KLVNGAYXBOPZPR-QMMMGPOBSA-N 220.338 1.091 0 40 BDAB COc1cc(OC)c2c(c1)[C@@H](N)CC2=O 57938481 MZPMAKCQOIFXEH-QMMMGPOBSA-N 207.229 1.290 0 40 BDAB COc1cc(CN[C@H](C)[C@@H]2CCCO2)ccn1 97108708 RZJIXBLIOHEUQF-PWSUYJOCSA-N 236.315 1.747 0 40 BDAB CCCCCS(=O)(=O)N[C@@H]1CCO[C@H]1C 97115558 DFXMZYCYXOFRAS-VHSXEESVSA-N 235.349 1.273 0 40 BDAB O[C@H]1C[C@]2(CCNC2)Oc2ccccc21 36141591 GMLFJRPDEDTWNR-JQWIXIFHSA-N 205.257 1.235 0 40 BDAB C[C@H]1CCCC[C@H]1OCCNS(C)(=O)=O 58562828 LYYZMAPCTAGLAJ-VHSXEESVSA-N 235.349 1.131 0 40 BDAB O=C(O)c1nc(-c2ccccc2F)no1 13693685 JJHUTISCONIKNH-UHFFFAOYSA-N 208.148 1.574 0 40 BDAB Clc1ccccc1OCCN1CCNCC1 19361619 PSGCIWOCIBUFMJ-UHFFFAOYSA-N 240.734 1.624 0 40 BDAB O=C(O)C1CCN(C(=O)C[C@H]2C=CCC2)CC1 19509271 NSJGTGUPGMEURL-JTQLQIEISA-N 237.299 1.666 0 40 BDAB CCCCNC(=O)COc1ccc(C)cn1 78869619 ZISWXHZEMZIYOZ-UHFFFAOYSA-N 222.288 1.685 0 40 BDAB CN1CCOC[C@@H]1C(=O)OC1CCCCCC1 96004163 FXTPXSLCJSAYQO-GFCCVEGCSA-N 241.331 1.583 0 40 BDAB COc1cc(CO)ccc1-n1cnc(C)c1 16698217 WJPVRAIPKWEAHT-UHFFFAOYSA-N 218.256 1.682 0 40 BDAB Cc1cc(CN2CCC[C@@H]2Cn2cccn2)no1 69769219 XIYUHCPCQKMWFQ-CYBMUJFWSA-N 246.314 1.844 0 40 BDAB CCCN1CN=C(S)N(C[C@@H]2CCCO2)C1 19922970 IZBZBDKHJOXDFH-JTQLQIEISA-N 243.376 1.394 0 40 BDAB COc1cccc(CO[C@H](C)C(=O)N2CCC2)c1 71906558 DHTZSWQFECTRQC-LLVKDONJSA-N 249.310 1.833 0 40 BDAB CN1C[C@H](NC[C@@H]2CC=CCC2)CC1=O 98020655 JJYRASANHGWQGQ-GHMZBOCLSA-N 208.305 1.163 0 40 BDAB OC[C@@H]1CNC[C@H]1c1ccc(Br)o1 409422880 LPMHZQWBOLYQLI-NKWVEPMBSA-N 246.104 1.337 0 40 BDAB COC[C@H]1CCOC12CN(C(=O)CC(C)C)C2 306126221 DPVCUBQOXIXUTP-LLVKDONJSA-N 241.331 1.296 0 40 BDAB NNc1nc(Cl)cn(-c2ccccc2)c1=O 62714171 LQUHWUVNEFALDM-UHFFFAOYSA-N 236.662 1.172 0 40 BDAB COc1ccccc1OCCNC(=O)[C@H]1C[C@H]1C 31243591 VRDPXSADVZHONY-MNOVXSKESA-N 249.310 1.846 0 40 BDAB CCCC(=O)N1CC2(C1)OCC[C@H]2COC 306128166 GSRALSZPSDEEOI-JTQLQIEISA-N 227.304 1.050 0 40 BDAB O=C1CCN2C(=O)c3ccccc3C[C@@H]2C1 3847850 SACQMAQLAZUGPY-SNVBAGLBSA-N 215.252 1.416 0 40 BDAB biogenic C[C@H]1[C@](c2ccccc2)(N(C)C)CS1(=O)=O 31760210 DAHLIVHEFCNDLW-CMPLNLGQSA-N 239.340 1.260 0 40 BDAB O=C(c1cccs1)N1CC[C@@]2(CCNC2)C1 33426513 BROUBNXQQQIFHE-GFCCVEGCSA-N 236.340 1.574 0 40 BDAB COCCCc1cc(O)nc(S)n1 217786371 ZDDWVUZKKDSSFZ-UHFFFAOYSA-N 200.263 1.050 0 40 BDAB CC(=O)N(C[C@H]1CCCCN1CCN)C(C)C 79416825 HOMPHCRCVGAXQC-CYBMUJFWSA-N 241.379 1.057 0 40 BDAB CC(=O)N1CCN(c2ccc(N)c(C)c2)CC1 35277498 WNCWBPKMKUWPKT-UHFFFAOYSA-N 233.315 1.246 0 40 BDAB CCOC(=O)[C@@H](N)[C@](C)(CC)N1CCCCC1 72210579 ZHXJDVYDYSMPDL-YPMHNXCESA-N 242.363 1.531 0 40 BDAB NCc1cncn1CCc1ccccc1 75126460 ORDUVXANEBPSPG-UHFFFAOYSA-N 201.273 1.585 0 40 BDAB COC(=O)COc1ccc(C=O)c2cccnc12 225394722 KTGCIOIMPAKJJK-UHFFFAOYSA-N 245.234 1.599 0 40 BDAB CN(C)C(=O)COc1ccc(Cl)c(N)c1 85389627 UTAYWBZOLZAQES-UHFFFAOYSA-N 228.679 1.389 0 40 BDAB Cc1cnc(C(C)(C)NC(=O)CN(C)C)s1 135166732 HPMBSYAPXNPNEL-UHFFFAOYSA-N 241.360 1.364 0 40 BDAB Cc1nc(-n2ncc(N)n2)ccc1Cl 89262615 AZONEQLTNGFVBH-UHFFFAOYSA-N 209.640 1.206 0 40 BDAB CC(C)=CC(=O)Nc1cccc(-n2cnnn2)c1 42151127 KLLUFINJYLAOLE-UHFFFAOYSA-N 243.270 1.567 0 40 BDAB CNc1ncc2c(n1)CN(c1ccccc1)C2=O 46088040 HJPVRPKQOPMMNU-UHFFFAOYSA-N 240.266 1.679 0 40 BDAB NC[C@H]1C[C@@H]1CN1Cc2ccccc2C1 96509450 PGUYUNZVZQMLLJ-CHWSQXEVSA-N 202.301 1.597 0 40 BDAB CN(C[C@@]12CNC[C@@H]1C2)C(=O)OC(C)(C)C 95742843 UCMUPBISLYTFNS-JOYOIKCWSA-N 226.320 1.463 0 40 BDAB Cn1cccc1-c1nc([C@@H]2CCCN2)no1 96511460 FNIDLEUETZOJDF-QMMMGPOBSA-N 218.260 1.500 0 40 BDAB CC(=O)N(C)CC(=O)O[C@H]1CCC[C@H](C)C1 97213385 SUXZXLZFFNZEAZ-ONGXEEELSA-N 227.304 1.587 0 40 BDAB NC1CCN(c2nccc3ccoc23)CC1 96517479 GVXHLCNUPJSMMM-UHFFFAOYSA-N 217.272 1.755 0 40 BDAB CN(C)C(=O)CCC[S@](=O)CC1CCCC1 95462870 MEKOAYKHGSSWRU-MRXNPFEDSA-N 245.388 1.794 0 40 BDAB COC(=O)[C@@]12CC[C@@](C)([C@H]1C(=O)O)C2(C)C 242688412 VPMKDMPRGDBLAQ-VSYUYLJXSA-N 226.272 1.687 0 40 BDAB Cc1cn(C)nc1NCc1cnn(C)c1C 256051085 HQKZWULTWXFLRL-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CC(C)c1c(C(=O)O)nnn1-c1cccnc1 85367424 JCKWILPOIJFZMZ-UHFFFAOYSA-N 232.243 1.484 0 40 BDAB CC[C@H](C)NC(=O)[C@H]1CC(=O)N(C(C)C)C1 42645625 HHTIRPMDMVELSY-UWVGGRQHSA-N 226.320 1.158 0 40 BDAB Cc1cc(CN(C)C(=O)NCc2ccco2)no1 44917396 SFIKCYFXHFXNPN-UHFFFAOYSA-N 249.270 1.918 0 40 BDAB c1cc2nnnn2nc1N1CCCCCCC1 54448049 JGXXFHYHCXWMKE-UHFFFAOYSA-N 232.291 1.290 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(C)cc1 67173378 FNKALRYQAVQRDR-VXGBXAGGSA-N 219.284 1.471 0 40 BDAB O[C@@H]1Cc2ccccc2[C@@H]1NCc1ncc[nH]1 67694208 BCGUIZGPRXWFHQ-YPMHNXCESA-N 229.283 1.158 0 40 BDAB c1cn2cnnc2c(NC2CCCCC2)n1 70616423 SKUVHVMGMQSFEB-UHFFFAOYSA-N 217.276 1.869 0 40 BDAB CCNC(=O)CSc1ccc(N)cc1 37182488 IZKRCLGDYCNRHY-UHFFFAOYSA-N 210.302 1.497 0 40 BDAB CC[C@@H](C)CN1CCN(c2cccnn2)CC1 95964870 OOTIWUVNQJEEGS-GFCCVEGCSA-N 234.347 1.645 0 40 BDAB COC[C@H](O)CN(C)Cc1ncc(C(C)C)o1 96424658 JLQRTVWPIGVYAZ-SNVBAGLBSA-N 242.319 1.237 0 40 BDAB CC(C)(F)C(=O)N[C@H]1CSC1(C)C 306481385 KCRFIVWRBXKDKC-LURJTMIESA-N 205.298 1.745 0 40 BDAB CCOc1c(Nc2ccc(F)cc2)c(=O)c1=O 15768128 KOSTTZDXKBRMCR-UHFFFAOYSA-N 235.214 1.564 0 40 BDAB CC1=C[C@H](O/C=C2/C(=O)O[C@H]3C=CC[C@@H]23)OC1=O 5757699 BRUYQMXQRFVVMG-GOQCMRSSSA-N 248.234 1.218 0 40 BDAB CCc1cc([C@@H]2CCCN2CCC(=O)O)on1 12398720 IBSUMVYWTXKCGE-JTQLQIEISA-N 238.287 1.849 0 40 BDAB C[C@H](O)C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)O1 14614265 IVOODSRSVJPWLY-KZVJFYERSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro CC(C)C[C@H](C)c1c(N)[nH]c(N)nc1=O 17039910 YZJWZJOAVHRIMC-LURJTMIESA-N 210.281 1.084 0 40 BDAB O=C(NC[C@H]1CCCOC1)c1cc(C2CC2)n[nH]1 19291949 RJOYQJUOTNJYDC-SECBINFHSA-N 249.314 1.444 0 40 BDAB CN(C)CCCNc1cc(C(=O)O)ccn1 19845181 MXWCXXNMZVLCHL-UHFFFAOYSA-N 223.276 1.143 0 40 BDAB NCCNc1cccc(Br)c1 19732750 XWASBZNKFJVMAU-UHFFFAOYSA-N 215.094 1.820 0 40 BDAB in-vitro O=C(NCCc1cccnc1)NC1CCCC1 29320701 NRUBQVHMHUMCJE-UHFFFAOYSA-N 233.315 1.866 0 40 BDAB Cc1nc(C(=O)N(C)[C@@H]2COC[C@H]2F)cs1 1776001306 KOVLCVBVAVFZBR-VXNVDRBHSA-N 244.291 1.260 0 40 BDAB C[C@H]1C(=O)N(CCN2CCCCC2)C(=O)[C@@H]1C 147320995 HUYRNDQGLFYZRU-GHMZBOCLSA-N 238.331 1.113 0 40 BDAB CCCCN1C(=O)N(O)C(C)(C)[C@@]1(C)O 15898212 MITNJEHCDLPYTC-SNVBAGLBSA-N 216.281 1.400 0 40 BDAB COc1c(CC(=O)O)cc2c(c1OC)OCO2 15107098 ZGEPLEJWRXXWLT-UHFFFAOYSA-N 240.211 1.060 0 40 BDAB Cc1ccc(OC[C@H]2CCCCN2C)nn1 585650919 HWTBZGJUMLFADP-LLVKDONJSA-N 221.304 1.648 0 40 BDAB Oc1ccc(-n2nc3ccccc3n2)c(O)c1 34623843 LEBRCVXHIFZXEM-UHFFFAOYSA-N 227.223 1.832 0 40 BDAB CSCCC(=O)N[C@@H](C)[C@H]1CCCO1 40508986 JJQXAKHNFPVCRL-DTWKUNHWSA-N 217.334 1.423 0 40 BDAB NC[C@H]1CCN(C(=O)c2cc(F)cc(F)c2)C1 50246310 NMAYFYRCYMHFPD-MRVPVSSYSA-N 240.253 1.386 0 40 BDAB Cn1cnnc1S[C@@H](C(=O)O)c1ccccc1 154844 LMYXGRLHGLZUOR-SECBINFHSA-N 249.295 1.733 0 40 BDAB COc1ccc(C(C)=O)cc1CCCO 1700843 ZSXVLYYDTZYZCG-UHFFFAOYSA-N 208.257 1.823 0 40 BDAB CCOC(=O)[C@@H](C)C(=O)NCc1ccccc1 1762252 AMKLEDVXGMBESG-JTQLQIEISA-N 235.283 1.502 0 40 BDAB CNC(=O)c1ccc(NC(C)C)c(N)c1 133106937 PXMBETHPEYWBLA-UHFFFAOYSA-N 207.277 1.449 0 40 BDAB Cc1ccc(-n2c(C)nn(C)c2=O)cc1 4072966 GIBVIGUBSJKRJZ-UHFFFAOYSA-N 203.245 1.188 0 40 BDAB CCNS(=O)(=O)c1cccc2cccnc12 6046684 PMSKMKPEFXQPRF-UHFFFAOYSA-N 236.296 1.533 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2C[C@@H]1CN2 100232534 SFFOUMARWDXTDD-NWDGAFQWSA-N 232.283 1.369 0 40 BDAB O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccco1 8189786 WAGHBSBZLGZASW-UHFFFAOYSA-N 247.206 1.936 0 40 BDAB C[C@](O)(CSc1ccc(F)cc1)C(=O)O 21991892 CTYJERNWLVBMTF-JTQLQIEISA-N 230.260 1.753 0 40 BDAB CC(C)(O)C1(C(=O)O)[C@H]2C=CC3C=C[C@@H]1[C@H]32 102263321 CNCRUTLUUWSYJX-WHCKJBIFSA-N 220.268 1.446 0 40 BDAB NC(=O)[C@@H]1CCCN1Cc1ccc(Cl)cc1 61759084 IUMOFBPZHKSHLK-NSHDSACASA-N 238.718 1.790 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)[C@H]1CC=CCC1 42511138 AIFJCDBERUDFPV-NEPJUHHUSA-N 233.315 1.744 0 40 BDAB CC(C)(C)[C@H](NC(=O)[C@H]1CCCOC1)C(=O)O 54768469 ZMTNWZQZZVDAKP-DTWKUNHWSA-N 243.303 1.029 0 40 BDAB CNC(=O)CNC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 25268044 YPSKBGCBIYNBOW-ONGXEEELSA-N 238.331 1.087 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](C(Cl)(Cl)Cl)O1 1593205 GOVVZEAQWXZNCC-ZAFYKAAXSA-N 247.461 1.373 0 40 BDAB Nc1ccn2nc(C(F)(F)F)nc2c1 107313447 ULFSVBHEKCKZJQ-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB O=C1O[C@@H]2c3ccccc3C[C@@H]1[C@@H]2CO 104065545 ACXXHNDHLURSNM-OUAUKWLOSA-N 204.225 1.065 0 40 BDAB CCOC(=O)c1ccc(N[C@H](C)CCO)nc1 72293785 OHRRFVAFGQHVPI-SECBINFHSA-N 238.287 1.441 0 40 BDAB C[C@H]1CN(c2ccccc2C=O)CCO1 20078976 WGUIIOCMZOJYAU-JTQLQIEISA-N 205.257 1.724 0 40 BDAB NCC1CCN(C[C@H](O)c2ccccc2)CC1 44514510 BTHSEKNBSJQULS-AWEZNQCLSA-N 234.343 1.391 0 40 BDAB in-vitro C=CC(=O)N1CCc2ccccc2CC1 70620760 NQXCBBAUNSDIBU-UHFFFAOYSA-N 201.269 1.800 0 40 BDAB COC[C@@H](C)NC(=O)CCc1cccs1 36391861 NGXOMPWESUBYKD-SECBINFHSA-N 227.329 1.832 0 40 BDAB CCCN[C@@H](Cn1cnc2ccccc21)C(=O)O 45434127 AEEAMBJSMAKIFM-NSHDSACASA-N 247.298 1.489 0 40 BDAB in-vitro Cc1ccn2c(=O)c3c(nc2c1)CCCC3 29339235 ZKBDZWRFNFQUNT-UHFFFAOYSA-N 214.268 1.882 0 40 BDAB Cc1ccc(N2CCC(C(=O)O)CC2)nn1 11567993 LLSIANFQCNHJPF-UHFFFAOYSA-N 221.260 1.086 0 40 BDAB COc1ccc2c(c1)OCC[C@@H](CN(C)C)C2=O 62623562 OJBNMYOXGBPZSA-JTQLQIEISA-N 249.310 1.838 0 40 BDAB COc1ccc(Nc2nncc(O)n2)c(OC)c1 8741518 NLLZLSIBGVHMAM-UHFFFAOYSA-N 248.242 1.338 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1 4241599 UOAQYJHCQPXLOP-VHSXEESVSA-N 225.675 1.728 0 40 BDAB Cc1cc(Br)ccc1-n1cnnn1 19487547 DDCJJGQJZLQXSZ-UHFFFAOYSA-N 239.076 1.733 0 40 BDAB CNC(=O)/C=C/c1ccc(OC)c(OC)c1 4722487 YCZPDOSZHLUPLC-FNORWQNLSA-N 221.256 1.463 0 40 BDAB COC[C@H](C)NC(=O)Nc1cccc(C)n1 96013084 AAALIWDORJRNSI-VIFPVBQESA-N 223.276 1.546 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccccc1Cl 7445332 ROCKQJPOKHREPU-MRVPVSSYSA-N 226.707 1.646 0 40 BDAB O=C(N[C@H]1CCSC1)c1ccncc1F 81052739 NJIWGVUWYIGXCB-ZETCQYMHSA-N 226.276 1.456 0 40 BDAB OCCSc1nnc(NC2CC2)s1 8249343 PGXXAUDBQFINOR-UHFFFAOYSA-N 217.319 1.197 0 40 BDAB CC(C)Cc1nc(CSc2ncn[nH]2)no1 69385838 RRQCJUDSOVITBC-UHFFFAOYSA-N 239.304 1.679 0 40 BDAB CC(C)=CCN1CCN(C[C@@H](C)O)[C@@H](C)C1 71864365 YOMFEJFAWPOBNE-QWHCGFSZSA-N 226.364 1.340 0 40 BDAB CCn1cc(N[C@H](C)C(=O)NC(C)(C)C)cn1 97377358 XQHYCGWDCLALHO-SECBINFHSA-N 238.335 1.618 0 40 BDAB Nc1ncc(Br)c(N2CCCC2)n1 87805717 GLPHMFPCVJOQHL-UHFFFAOYSA-N 243.108 1.422 0 40 BDAB CCC(=O)Nc1ccnc(C(=O)N(C)C)c1 78711276 VSTNDZWUDVNIHJ-UHFFFAOYSA-N 221.260 1.132 0 40 BDAB CCC(CC)NC(=O)[C@@H](C)NC(=O)C1CCC1 84727548 OMBXNZSTXKPOAF-SECBINFHSA-N 240.347 1.596 0 40 BDAB O=C(N[C@H]1CC[C@H](C(=O)O)C1)c1ccoc1 85006445 RDNOFEVSTQSCBG-CBAPKCEASA-N 223.228 1.263 0 40 BDAB CC[C@H](C[C@@H](C)CO)NC1CSC1 308494735 STHYZFFMXAFSHJ-RKDXNWHRSA-N 203.351 1.489 0 40 BDAB C[C@@H]1C[C@H](C(=O)OC(C)(C)C)[C@@H](CCO)CN1 66055294 XNKLPUQQLCCQIQ-VWYCJHECSA-N 243.347 1.325 0 40 BDAB Cc1snnc1C(=O)NCCc1ccccc1 28577110 WUKRKGQVDIEKRV-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB CC[C@H](C)C(=O)N1CCC2(CC1)OCCO2 32787142 BYHVEMSGHXFDMN-JTQLQIEISA-N 227.304 1.398 0 40 BDAB COCc1cccc(NS(C)(=O)=O)c1 70226053 DOBMEAWHSWNWBY-UHFFFAOYSA-N 215.274 1.205 0 40 BDAB CC(C)N(CCN)C1CCC(N(C)C)CC1 79406315 YZOSLDGVSJWQGO-UHFFFAOYSA-N 227.396 1.528 0 40 BDAB CNc1nccnc1[C@H]1CCCN(C(C)=O)C1 72187668 MZLDNODRTPKZHM-JTQLQIEISA-N 234.303 1.244 0 40 BDAB C[C@@H](N)[C@@H](CC(=O)N(C)C)c1ccccc1 72208288 MBRQITQWIPVHIS-ZYHUDNBSSA-N 220.316 1.596 0 40 BDAB CC(C)N(CCN)Cc1nccnc1Cl 79422299 NSHICFSXLHKQTK-UHFFFAOYSA-N 228.727 1.299 0 40 BDAB Cc1cc(C(F)(F)F)n(CCCN)n1 72209502 QBXXUVMGSAVQGZ-UHFFFAOYSA-N 207.199 1.559 0 40 BDAB Cc1noc(C)c1CN1CCC[C@@H](C(=O)O)C1 34925071 HTSNWUAWTYXXEZ-SNVBAGLBSA-N 238.287 1.588 0 40 BDAB CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]1N 218421083 UGVPEMRDHWBYLJ-AEJSXWLSSA-N 245.731 1.178 0 40 BDAB CO[C@@H]1CCC[C@@H]1NC(=O)c1scnc1C 79102322 ROCSTIBXXOWYAE-DTWKUNHWSA-N 240.328 1.749 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)c1cnco1 82307722 XJXHUQOAJHDKHJ-UHFFFAOYSA-N 246.222 1.333 0 40 BDAB NNc1nccc(-c2ccc(F)cc2)n1 49474292 BTTAGFMURJGQKE-UHFFFAOYSA-N 204.208 1.568 0 40 BDAB CN(CCO)c1ncccc1Br 42376107 DWTHGJMWZBMNCX-UHFFFAOYSA-N 231.093 1.273 0 40 BDAB c1ccc(CN2CC[C@H]3NCC[C@@H]3C2)cc1 82369457 JWYKYWJRWSXJPQ-ZIAGYGMSSA-N 216.328 1.870 0 40 BDAB Cc1cc(Cc2ccc(C(=O)O)o2)n(C)n1 85392389 BOWADAZPTDMKRJ-UHFFFAOYSA-N 220.228 1.611 0 40 BDAB C[C@](O)(CNC(=O)c1ccccn1)c1ccco1 75156142 GCJABDTXWQOFGF-ZDUSSCGKSA-N 246.266 1.312 0 40 BDAB Nc1cc2c(cc1S(=O)(=O)O)CCCC2 228897154 GTXDTTSMBSPQIV-UHFFFAOYSA-N 227.285 1.394 0 40 BDAB Cc1nc(C)n(Cc2cccc(C(=O)O)c2)n1 41065075 QSXUSDUKQVUKEY-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(c3ccco3)=NN[C@@H]2C1 228976359 FAAMESGVADOKSO-LDYMZIIASA-N 232.283 1.961 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](N)c1cccnc1 199566740 IATIMLSCSWYADY-QMMMGPOBSA-N 230.214 1.280 0 40 BDAB CCc1ccc(C2=NNC(=O)[C@@H]3C[C@@H]23)cc1 143103241 XLLJTIZBEFAZRQ-GHMZBOCLSA-N 214.268 1.719 0 40 BDAB Cc1ccc(CN)nc1Br 95830289 FERXDQSMOWTTSH-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB CN(C)[C@@H]1CN(Cc2ccoc2)[C@@H]2COC[C@H]12 96064186 MDVHZXGFYQHONS-JHJVBQTASA-N 236.315 1.040 0 40 BDAB CC[C@@H](C)C(=O)Oc1c(C)nn(C)c1C 96424025 WPJABCKPRZKBOE-SSDOTTSWSA-N 210.277 1.988 0 40 BDAB O=C(O)c1cc2c(C3CCNCC3)nccc2o1 96509851 JPPRTNHGKBNABB-UHFFFAOYSA-N 246.266 1.993 0 40 BDAB O=C(NCCOCCc1ccccc1)NC1CC1 96410443 UBFFNZUFMMQRBF-UHFFFAOYSA-N 248.326 1.707 0 40 BDAB O=CN1CCC2(CC1)CNc1ccccc12 96038440 KCXJOTWKGXSDQH-UHFFFAOYSA-N 216.284 1.602 0 40 BDAB COCC(=O)N1CCC[C@@H](c2ccncc2)C1 257238500 HLGUBALIVORTPP-GFCCVEGCSA-N 234.299 1.434 0 40 BDAB CC(C)(C)Nc1nsnc1C(=O)O 257197533 CEHBQOZHJNTUMT-UHFFFAOYSA-N 201.251 1.447 0 40 BDAB c1ccc2c(NCCn3cccn3)ncnc2c1 42351551 JBKVPDZGRZBWRV-UHFFFAOYSA-N 239.282 1.938 0 40 BDAB Nc1c(C=O)ccc(Br)c1F 536952920 IEWQADGVLASNGW-UHFFFAOYSA-N 218.025 1.983 0 40 BDAB O=C([C@@H]1CC=CCC1)N1C[C@H]2C[C@H]1CO2 365024368 ZXPDVQLVOPUUNZ-OUAUKWLOSA-N 207.273 1.342 0 40 BDAB CCOC(=O)NCc1nn(C)c2c1CCCC2 96099087 HJHNABCODPVICO-UHFFFAOYSA-N 237.303 1.545 0 40 BDAB CN1CCC[C@H](c2cncc(-c3ncco3)n2)C1 585261113 YWPCLZYYTURCQW-JTQLQIEISA-N 244.298 1.941 0 40 BDAB FC(F)(F)COCCNCCn1cccn1 49311082 FAJMDFMCTWDQFC-UHFFFAOYSA-N 237.225 1.052 0 40 BDAB Cc1cc(N2CCC[C@H](CF)C2)ncn1 882801489 RUYQNQULUNOKOB-SNVBAGLBSA-N 209.268 1.971 0 40 BDAB CCCCNc1ncc(C(=O)O)c(C)n1 72417025 PMXAQFOWGBFFNU-UHFFFAOYSA-N 209.249 1.695 0 40 BDAB COc1ccc(C(=O)NC(C)C)cc1F 70243058 KTACJMGJZGPOKR-UHFFFAOYSA-N 211.236 1.973 0 40 BDAB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)C1CCC1 71870361 SLQPWQCNZATHKA-OLZOCXBDSA-N 236.359 1.872 0 40 BDAB CN(CC1CCNCC1)C(=O)C(C)(C)C 86702241 KIVKFPWVDRCVAS-UHFFFAOYSA-N 212.337 1.491 0 40 BDAB CCOC(=O)c1nc(-c2cccnc2)[nH]c1C 95935729 SJIFSJWQMPXNKF-UHFFFAOYSA-N 231.255 1.957 0 40 BDAB CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N1O[C@]13C2 100004356 GBBJBUGPGFNISJ-KNCQCYAQSA-N 229.301 1.100 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CCCN2)c(C)c1 195556079 BIVYWIWIOVDGMQ-UHFFFAOYSA-N 204.273 1.654 0 40 BDAB O=C(c1ccc(F)cc1)N1C[C@H]2COC[C@@H]2C1 96054926 RGRFHIGLRBAOHM-QWRGUYRKSA-N 235.258 1.544 0 40 BDAB O=C1NC(=O)[C@H](c2ccc(C(=O)O)cc2)S1 1536220682 XXQLSIIKOZWCLG-ZETCQYMHSA-N 237.236 1.409 0 40 BDAB CC(=O)N(C)[C@H]1CCN(c2nc(C)cs2)C1 1888844624 QUSYSINACNPMAU-JTQLQIEISA-N 239.344 1.509 0 40 BDAB O=C(/C=C/c1cccs1)NCCn1nccn1 253474372 FQHRGHXXACCDRW-ONEGZZNKSA-N 248.311 1.169 0 40 BDAB Cc1ccc(C)c(-n2cc[nH]c(=O)c2=O)c1 21729566 UZYYOPNIUQJTFA-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB CC(C)N(N)C(=S)Nc1ccccc1 5260925 MRDIJJRSHPBSSU-UHFFFAOYSA-N 209.318 1.968 0 40 BDAB C[C@H]1c2ccccc2NC(=O)N1N1CCOCC1 5760768 HJRANMWAWVWPTO-JTQLQIEISA-N 247.298 1.842 0 40 BDAB O=C(Nc1ccc(Cl)cn1)c1cnccn1 5864407 BRIYLVGOFCOWPY-UHFFFAOYSA-N 234.646 1.777 0 40 BDAB CCOC(=O)[C@H](CC)n1ncc2cccn2c1=O 13566718 CBTJCDJHMUOVCU-JTQLQIEISA-N 249.270 1.010 0 40 BDAB COCCCNC(=S)Nc1cc(C)ccn1 13837463 AFICSSQBQUSPAJ-UHFFFAOYSA-N 239.344 1.713 0 40 BDAB CC(C)c1ccc(NC(=O)Cn2cnnn2)cc1 14905897 GNALHSBPVKYHQS-UHFFFAOYSA-N 245.286 1.435 0 40 BDAB COC(=O)/C=C/c1ccc(OC(C)=O)cc1 17301515 IVNWLXAJTPUMJK-VMPITWQZSA-N 220.224 1.798 0 40 BDAB in-vitro Nc1cnc(Oc2ccccc2F)nc1 40455936 YJPGGRNAZMAJFQ-UHFFFAOYSA-N 205.192 1.990 0 40 BDAB CN(Cc1ccc(F)cc1F)[C@@H]1COC[C@H]1O 285733190 XQLCKDMTWVGPFB-VXGBXAGGSA-N 243.253 1.156 0 40 BDAB CCOC(=O)[C@@H]1CNCc2ccccc21 20285823 QLBZGDODJLORLZ-LLVKDONJSA-N 205.257 1.437 0 40 BDAB COC(=O)CN(Cc1ccc(OC)cc1)C1CC1 40466263 FTKVMUXYUCZNKE-UHFFFAOYSA-N 249.310 1.833 0 40 BDAB O=C(O)CCC(=O)n1cnc2ccccc21 319658 JEMMQZJEKXZCHU-UHFFFAOYSA-N 218.212 1.541 0 40 BDAB C[C@@H](C(=O)N1CCCC1)[C@H](O)c1ccccc1 1584742 BJTISXFLIHVHBI-YPMHNXCESA-N 233.311 1.979 0 40 BDAB O=C(Cc1ccccc1)O[C@@H]1CN2CCC1CC2 1730900 DMFZRWNYDMLYHA-CQSZACIVSA-N 245.322 1.867 0 40 BDAB CN1CCC(O)(c2ccc3c[nH]nc3c2)CC1 2526931 SCNVGEGJAFVYTO-UHFFFAOYSA-N 231.299 1.476 0 40 BDAB Cc1c(Cl)cccc1Nc1cn[nH]c(=O)n1 11991505 AKUNFJKRKKWLHE-UHFFFAOYSA-N 236.662 1.870 0 40 BDAB NCCNc1ccnc2c(F)cccc12 107196305 MGXUTKWVNCXQAY-UHFFFAOYSA-N 205.236 1.745 0 40 BDAB C[C@@H]1CCCCN1c1ccc(CN)cn1 21955932 PHOFXXBRPMHMMA-SNVBAGLBSA-N 205.305 1.919 0 40 BDAB Cc1cc(O)n2nc([C@H]3CCCNC3)cc2n1 100227213 LWLPGCHQVFOCGM-VIFPVBQESA-N 232.287 1.210 0 40 BDAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCO2)c1 804573 DQQCNNHJGNCIMD-GFCCVEGCSA-N 248.282 1.763 0 40 BDAB Cc1cc(C)c(C(=O)Nc2nncn2C)c(C)c1 97095800 MEOWKYXLKQSOLD-UHFFFAOYSA-N 244.298 1.993 0 40 BDAB CCN(CC)CCN1CCOCC[C@@H]1C 97051503 WDEURLWWBMOVBU-LBPRGKRZSA-N 214.353 1.439 0 40 BDAB COc1cccc(C(=O)Nc2cn[nH]c2)c1 35237548 OXBQEQHYROXYJU-UHFFFAOYSA-N 217.228 1.671 0 40 BDAB COC(=O)c1cccn1C1CCNCC1 47844178 BVCJCAIERAFYCY-UHFFFAOYSA-N 208.261 1.199 0 40 BDAB in-vitro Cc1cc(NC(=O)NCc2ccoc2)n(C)n1 44971624 KRNQDPOZCCFBBC-UHFFFAOYSA-N 234.259 1.643 0 40 BDAB CONC(=O)Cc1c(C)nn(CC(C)C)c1C 36728688 UICXMHAWOWKYRU-UHFFFAOYSA-N 239.319 1.376 0 40 BDAB c1ccc(-c2noc(-c3ccn[nH]3)n2)nc1 45894579 VKNOYISGHPHQHJ-UHFFFAOYSA-N 213.200 1.522 0 40 BDAB O=C(NCC1CC1)c1cnn(-c2ccccc2)n1 12982016 BVCWEHCBULHIRS-UHFFFAOYSA-N 242.282 1.407 0 40 BDAB Cc1ccc(C)c(Nc2nncc(O)n2)c1 8741502 QRILYKXEHFFFKF-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB N[C@H]1CCN(CCCc2ccccc2)C1=O 49648867 WUCWBIFFYUCGFK-LBPRGKRZSA-N 218.300 1.179 0 40 BDAB in-vitro Cc1cc(N2CCC[C@@H]2C(C)(C)O)ncn1 92693177 SZUMHQKEMCYVIX-SNVBAGLBSA-N 221.304 1.525 0 40 BDAB CC(=O)Nc1ccccc1C(=O)N(C)C 5378564 JPWHIKJDLCPEEM-UHFFFAOYSA-N 206.245 1.347 0 40 BDAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)NC1CC1 14300412 VGGPNEBYKQTTGJ-PRHODGIISA-N 233.267 1.494 0 40 BDAB O=C([C@@H]1CCCNC1)N1CCc2ccccc2C1 19411923 OZXISUIVUAGBAT-CYBMUJFWSA-N 244.338 1.571 0 40 BDAB CC(C)[C@@H](N)C(=O)N1CCCc2ccccc21 19427569 GNDXQBHLXRYMBR-CYBMUJFWSA-N 232.327 1.949 0 40 BDAB COc1ccccc1N1C[C@H](CN)CC1=O 19669555 BHGOHKXVSYJWFM-VIFPVBQESA-N 220.272 1.007 0 40 BDAB COc1ccc2c(c1)NCC[C@@H]2C(=O)O 71482086 ROMMLNBJHFTRLG-VIFPVBQESA-N 207.229 1.679 0 40 BDAB COC(=O)c1cccc(N2N=C(C)CC2=O)c1 16607328 XRULIERBJACBQG-UHFFFAOYSA-N 232.239 1.586 0 40 BDAB O=C1CSc2nc(-c3ccccc3)cn2N1 8394181 AKZULSIXCIWQMK-UHFFFAOYSA-N 231.280 1.726 0 40 BDAB O=C(O)/C=C/c1nnc(-c2ccco2)o1 71509923 PMFIXGCEYBEPOL-ONEGZZNKSA-N 206.157 1.427 0 40 BDAB c1ccc(N2CCC(n3cncn3)CC2)nc1 78988015 GVDNHKZNRNRGRI-UHFFFAOYSA-N 229.287 1.515 0 40 BDAB Cc1[nH]ccc1C(=O)N[C@@H]1CCC[C@@]1(C)CO 95427198 RIIUWLPRXHKHCY-YPMHNXCESA-N 236.315 1.604 0 40 BDAB NC[C@H](N)c1c(Cl)cccc1Cl 35677012 RZAHNHAAWBMEIF-ZETCQYMHSA-N 205.088 1.952 0 40 BDAB Cc1ccccc1[C@H]1NCC[C@H]1C(=O)O 22204583 LIARDSWUOXKMRC-GHMZBOCLSA-N 205.257 1.730 0 40 BDAB COC(=O)c1ccc(=O)n(C(F)F)c1 35028191 KFWZUVCHYMYFBT-UHFFFAOYSA-N 203.144 1.030 0 40 BDAB Cc1cc(N2CCC[C@H]2c2cc[nH]n2)ncn1 72357277 CFODEXTUBJPMON-NSHDSACASA-N 229.287 1.850 0 40 BDAB CN(C)c1cc(-c2ccccc2)nnc1O 39410881 VQGZSVVRBXTUOP-UHFFFAOYSA-N 215.256 1.915 0 40 BDAB CCc1nc(CNC(=O)c2ccc(C)cc2)no1 33657209 AUDZZULCZIOYEI-UHFFFAOYSA-N 245.282 1.870 0 40 BDAB COc1ccccc1-c1nnsc1C(=O)O 72416299 WCRUBYBETWPQMI-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB CCCN1CCC(N)(C(F)(F)F)CC1 82670609 LZLCAPWINRXSFK-UHFFFAOYSA-N 210.243 1.752 0 40 BDAB CCCn1nc(O)c(CC(=O)OCC)c1C 225793088 VUERCJQRRQDQLV-UHFFFAOYSA-N 226.276 1.413 0 40 BDAB Cc1n[nH]c(CCNc2ccccc2)n1 48630592 HWEADOCALSECGQ-UHFFFAOYSA-N 202.261 1.768 0 40 BDAB COC(CNC(=O)c1cc2ccccc2[nH]1)OC 40835016 MEOMTRIBZGMTRL-UHFFFAOYSA-N 248.282 1.517 0 40 BDAB O=C(O)c1ncsc1Nc1cccnc1 81897050 AFDCHQIMPVZSJN-UHFFFAOYSA-N 221.241 1.980 0 40 BDAB Cc1cc(C(=O)N2CCOC3(CCCC3)C2)[nH]n1 89568623 JUZLUQONPNSIDJ-UHFFFAOYSA-N 249.314 1.503 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)C[C@H]1C(=O)O 85224435 HTEKKPRKMGEXAE-YUMQZZPRSA-N 247.266 1.809 0 40 BDAB NNCCc1ccc(F)c(C(F)(F)F)c1 199545092 ZXQQQTDFJPAXTJ-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB O=c1ccc2cnn(Cc3ccccn3)c2[nH]1 95096543 OSPFRCPSPHJQAO-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB CC[C@H](N)CN(C)c1cnnc2ccccc12 95097473 CROBULOUGXKZIL-JTQLQIEISA-N 230.315 1.803 0 40 BDAB C[C@@H]1COc2ccccc2N1C(=O)[C@H]1CCOC1 98015963 DZQLZYCNHAEUFH-MNOVXSKESA-N 247.294 1.837 0 40 BDAB C[C@@]1(CO)CCC[C@H]1NC(=O)Nc1cccnc1 96434095 ISQZOMGWARGNTE-YPMHNXCESA-N 249.314 1.754 0 40 BDAB CCn1ncc(C(=O)OC)c1C(F)F 95097677 BXJNNDYXRHRELA-UHFFFAOYSA-N 204.176 1.627 0 40 BDAB Cn1nccc1-c1cc(C[C@H]2CCNC2)ncn1 257228683 FUVKRKAFILLOPZ-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB Cc1cccc(CN2C[C@H]3C[C@]3(CN)C2)c1 252486032 CNRWJJZHBABOCP-KGLIPLIRSA-N 216.328 1.776 0 40 BDAB CC(C)(C)OC(=O)N1CCNC(=O)CC1(C)C 536948725 PDGGIINOHWHYMD-UHFFFAOYSA-N 242.319 1.522 0 40 BDAB CCN(CC)C(=O)CN(C)c1cccc(F)n1 42415707 HYUMLMDRJZIUMN-UHFFFAOYSA-N 239.294 1.525 0 40 BDAB COc1nc(Cl)cnc1Br 299890046 SSQZQVIQLAOUQD-UHFFFAOYSA-N 223.457 1.901 0 40 BDAB CCc1ccc(NC(=O)CN2CC[C@@H](N)C2)cc1 50243227 IBKHXICSRPBJNB-GFCCVEGCSA-N 247.342 1.221 0 40 BDAB Cn1cccc1C(=O)NCC(F)(F)F 65540658 XVKAULSANUVORS-UHFFFAOYSA-N 206.167 1.317 0 40 BDAB CCOC(=O)c1[nH]ncc1C(=O)c1ccccc1 85348097 QGFHCIXLYGOYRR-UHFFFAOYSA-N 244.250 1.817 0 40 BDAB CC[C@H](NC(=O)c1ccccc1)C(N)=S 40352979 QYDNVCLWSYILGK-VIFPVBQESA-N 222.313 1.481 0 40 BDAB in-vitro c1cc(N2CC(n3nccn3)C2)nc(C2CC2)n1 1888842558 KXGFNLLZGJSXQV-UHFFFAOYSA-N 242.286 1.007 0 40 BDAB C[C@@](O)(CNC(=O)C1CC1)Cc1ccsc1 618257143 SDOOLELKIXXOGO-LBPRGKRZSA-N 239.340 1.568 0 40 BDAB COC(=O)c1ccc(NCC(C)(C)N)cc1 1727645 SNVVFTXWVKOFOD-UHFFFAOYSA-N 222.288 1.622 0 40 BDAB c1ccc(N2CCN(C3CCOCC3)CC2)nc1 245060668 PURSNFNRJXPXCA-UHFFFAOYSA-N 247.342 1.383 0 40 BDAB COc1cc(C)c(N)c(Br)n1 21981883 VNJPRLODJVTPCJ-UHFFFAOYSA-N 217.066 1.743 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H](F)CN2)C1 258244891 MBRAFFNBVSUIDX-SKDRFNHKSA-N 244.310 1.697 0 40 BDAB CCSc1nc(C(F)(F)F)cc(=O)[nH]1 5155037 SGRGYWVPMIRUTA-UHFFFAOYSA-N 224.207 1.901 0 40 BDAB O=C(O)C[S@@](=O)c1cccc2cccnc12 11804082 WMBCUVNBNVOZOM-INIZCTEOSA-N 235.264 1.427 0 40 BDAB CCSc1nnc(O)nc1SC 16951480 OSDSANBKXVVNBX-UHFFFAOYSA-N 203.292 1.411 0 40 BDAB NC[C@H](c1cccc(F)c1)N1CCCC1 19259835 GDHHNWNPIHRNHF-GFCCVEGCSA-N 208.280 1.921 0 40 BDAB COc1ccc(Nc2cc(N)nc(N)n2)cc1 15884427 JUKHQOGWCCREDG-UHFFFAOYSA-N 231.259 1.393 0 40 BDAB Cc1cccc(CNC(=O)N2CCOCC2)c1 27342423 AYYRKQHXIBJURE-UHFFFAOYSA-N 234.299 1.537 0 40 BDAB CN[C@H](C(=O)O)c1ccc(F)cc1F 37180999 ITTLCXKIZYAWOY-QMMMGPOBSA-N 201.172 1.310 0 40 BDAB biogenic,in-vitro Cn1cc(CN[C@H]2c3ccccc3C[C@H]2O)cn1 85334820 GACFCWQVCMSVKQ-KGLIPLIRSA-N 243.310 1.168 0 40 BDAB CN1CC[C@H](Oc2nc3ccccc3n2C)C1 585651925 RNEVZFZNRHAAAG-JTQLQIEISA-N 231.299 1.656 0 40 BDAB COC(=O)c1c(C=O)c2ccc(OC)cc2n1C 8417012 PRRRPQRXFOQERQ-UHFFFAOYSA-N 247.250 1.786 0 40 BDAB N[C@@H](Cc1c(Cl)cccc1Cl)C(=O)O 20595574 LWFYNRYRKMEIIJ-QMMMGPOBSA-N 234.082 1.948 0 40 BDAB COc1cc(N)ccc1NC(=O)[C@H]1CCCO1 20157200 GTBXIAHEQCZVHU-SNVBAGLBSA-N 236.271 1.395 0 40 BDAB C[C@@H]1CN(CCc2ccncc2)CCO1 40479435 LHBBBQGEPJKVCI-LLVKDONJSA-N 206.289 1.345 0 40 BDAB NC(=O)Cc1ccccc1NC(=O)c1ccoc1 40505541 WOGWLZRJHKCNEL-UHFFFAOYSA-N 244.250 1.560 0 40 BDAB COc1ccc([C@@H](CC(=O)O)NC(C)=O)cc1 390897 PJJWOHFAWCCPGM-LLVKDONJSA-N 237.255 1.347 0 40 BDAB Cc1nonc1-c1ccc2c(c1)OCO2 1555771 JDRWPNQVTOFMPA-UHFFFAOYSA-N 204.185 1.774 0 40 BDAB Nc1ccc2nnn(OC3CCCC3)c2c1 1574016 BMMXFQWMNALMQQ-UHFFFAOYSA-N 218.260 1.385 0 40 BDAB O=C1Sc2ccccc2C(=O)N2CCC[C@@H]12 1611877 SIYXJNJEPWRALG-VIFPVBQESA-N 233.292 1.924 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)Nc1ccncc1 46465086 NULBOXDOAWADGX-JTQLQIEISA-N 245.286 1.488 0 40 BDAB CCCSc1nnc(C(F)F)n1N 4294071 FJODEEXYSLGWGR-UHFFFAOYSA-N 208.237 1.432 0 40 BDAB COc1ccc2c(c1)[C@@](C)(C(N)=O)CCC2 4934627 IQQIGFUFMVHXPA-ZDUSSCGKSA-N 219.284 1.775 0 40 BDAB COc1ccc[n+]([O-])c1Br 21981899 HZSVGYDULFVJAB-UHFFFAOYSA-N 204.023 1.091 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccc(C)s1 100382802 BDMQWNJHVPOCQW-UHFFFAOYSA-N 226.253 1.371 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccccc1F 54370296 XRWAWVRXTNJFBT-SECBINFHSA-N 222.263 1.260 0 40 BDAB COc1ncccc1NC(=O)c1cnc(C)cn1 47553939 ASBXVTFPRGPDCV-UHFFFAOYSA-N 244.254 1.441 0 40 BDAB C[C@@H](NC(=O)NCc1cccnc1)[C@H]1CCCO1 47597049 RBHJXERQKDXNCJ-ZYHUDNBSSA-N 249.314 1.448 0 40 BDAB COC(=O)[C@H](CSC(C)=O)SC(C)=O 3127887 OEWFYOICZVFCTP-ZETCQYMHSA-N 236.314 1.087 0 40 BDAB Fc1cccc(CNCCn2cccn2)c1F 42540773 WUNVZDYDDLRIEN-UHFFFAOYSA-N 237.253 1.951 0 40 BDAB CC(C)C(=O)N[C@H](C)C(=O)N1CCCCC1 57220787 ZRJNUUPJEBOTGV-SNVBAGLBSA-N 226.320 1.160 0 40 BDAB Nc1ccc(N2CC[C@H](O)C2)c(Cl)c1 42783220 ONBIEYJMIIBUEZ-QMMMGPOBSA-N 212.680 1.493 0 40 BDAB O=C1Nc2ncc(Br)cc2CO1 34769923 UQKSYBHWHOLZKA-UHFFFAOYSA-N 229.033 1.906 0 40 BDAB in-vitro CCNC(=O)Nc1nnc(CC(C)C)s1 43469245 TXYPKLNLIBUWRZ-UHFFFAOYSA-N 228.321 1.878 0 40 BDAB C[C@@H](NC(=O)[C@H]1CCNC1)c1cccs1 62112856 IIIDQJRRLDCYLA-BDAKNGLRSA-N 224.329 1.535 0 40 BDAB Cn1ccc(C(=O)Nc2cccnc2)cc1=O 44612210 MMAMFDIKRNAUSD-UHFFFAOYSA-N 229.239 1.033 0 40 BDAB CCCn1nccc1CNc1cc(C)n(C)n1 20351018 LXKGQOPURNZELN-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CCONC(=O)Cc1cnn(-c2ccccc2)c1 36393789 IJSCZCWVRSWKPE-UHFFFAOYSA-N 245.282 1.483 0 40 BDAB CCN(CC)S(=O)(=O)c1ccc(Cl)nc1 3317477 OHBWIMRJRWBVEZ-UHFFFAOYSA-N 248.735 1.766 0 40 BDAB CC(C)[C@@H](NC(=O)NC1CCCCC1)C(=O)O 2455977 LYSPLFOJTNNDFB-SNVBAGLBSA-N 242.319 1.728 0 40 BDAB CC(C)N1CC[C@H](NC(=O)OC(C)(C)C)C1 67800914 ZAKSXYZRRWKMGM-JTQLQIEISA-N 228.336 1.994 0 40 BDAB Cc1nccc(C[C@@H]2CCC[C@@H]3CNC[C@@H]32)n1 77010539 BIVAKOCSMKQQMP-OUCADQQQSA-N 231.343 1.963 0 40 BDAB CC[C@H](N)C(=O)Nc1nc2c(s1)CCCC2 49559571 ZLEHAEXRVHIASM-ZETCQYMHSA-N 239.344 1.698 0 40 BDAB C[C@H](c1ccc(F)cc1)N1CC[C@@H](N)C1=O 49649261 DABKZTKKXDLJCG-LDYMZIIASA-N 222.263 1.446 0 40 BDAB in-vitro O=C([C@H]1CCCCN1)N1CCc2ccccc2C1 19409008 PRNKBGVHUOWBBO-CQSZACIVSA-N 244.338 1.713 0 40 BDAB CCO/C(=C\c1ccncc1)c1nnc(N)s1 408718034 CYOQMTQZSZZYAU-CLFYSBASSA-N 248.311 2.050 0 40 BDAB Cc1ccccc1C(=O)NCCC(=O)NC1CC1 7952977 JJNVZQVEKPCSGI-UHFFFAOYSA-N 246.310 1.394 0 40 BDAB COc1ccc(CC(=O)N2CCCC2)c(OC)c1 8312588 LBAWXOICGFPZEL-UHFFFAOYSA-N 249.310 1.869 0 40 BDAB Cn1ncc2c(N3CCCCCC3)ncnc21 9531879 AXUAHIMNNYQGBN-UHFFFAOYSA-N 231.303 1.744 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C(CN)[C@H]2C1 72193746 BZUMXXCFQUZQAV-CBLAIPOGSA-N 212.293 1.058 0 40 BDAB Cn1ncnc1SCc1noc(C2CC2)n1 97375883 YKZITPGMQNFWOH-UHFFFAOYSA-N 237.288 1.368 0 40 BDAB Cc1ccc(NC(N)=O)cc1O[C@@H]1CCOC1 95964209 OJHVWLWZZCFLRW-SNVBAGLBSA-N 236.271 1.653 0 40 BDAB COc1cc(C(=O)NC2CC2)cc(Cl)c1O 9912527 WFCUGJYXFYHZHR-UHFFFAOYSA-N 241.674 1.946 0 40 BDAB Cc1ccc(C(=O)NCc2ccco2)c(=O)[nH]1 75118118 PLTUXAHXSWSXIR-UHFFFAOYSA-N 232.239 1.206 0 40 BDAB O=C(O)c1cnn(-c2cccc(O)c2)c1 75440583 WZYLLWZVEZZUFL-UHFFFAOYSA-N 204.185 1.276 0 40 BDAB C[C@@H]1CNC[C@@H](C)N(C(=O)OC(C)(C)C)C1 1554770435 SZYKEFDUYXJPLR-NXEZZACHSA-N 228.336 1.851 0 40 BDAB CCCN[C@H]1CCc2nc(N)sc2[C@@H]1O 65742992 UWNDKVURLHPSSG-POYBYMJQSA-N 227.333 1.073 0 40 BDAB in-vitro COc1ccc2c(c1)[C@]1(CCO2)COCCN1 306145932 WIEQZLLXOOUZEJ-ZDUSSCGKSA-N 235.283 1.293 0 40 BDAB CNc1cc(C[C@@H]2CCCN(C(C)=O)C2)ncn1 72381536 FVZYAWCHTNOXTK-NSHDSACASA-N 248.330 1.319 0 40 BDAB CC(=O)NC1CCC(N(CCN)C(C)C)CC1 79405686 GDNVSMPNPIXIRI-UHFFFAOYSA-N 241.379 1.103 0 40 BDAB CCS(=O)(=O)[C@@H](CN)C1CCCCC1 217769600 JYLRGQBIFGYQLB-JTQLQIEISA-N 219.350 1.329 0 40 BDAB O=C(O)C(C(=O)O)[C@H]1CCC(F)(F)C1 675007637 CJKPHQICHQZSAM-BYPYZUCNSA-N 208.160 1.207 0 40 BDAB O=[S@@](O)c1c(F)c(F)c(F)c(F)c1F 34451750 WXTAHNGYXUGGTE-UHFFFAOYSA-N 232.129 1.963 0 40 BDAB COC(=O)[C@H]1Cc2c(n(C)c3ccc(N)cc23)C1 217912342 MVXGWUIXWKPHEQ-QMMMGPOBSA-N 244.294 1.648 0 40 BDAB O=C(O)C1CCC(CN2C(=O)CCC2=O)CC1 71404936 GUOMNHURWOOJGA-UHFFFAOYSA-N 239.271 1.026 0 40 BDAB Cc1nccc(C2CN(c3ccncn3)C2)n1 72381949 XZCARGSUHIMTEW-UHFFFAOYSA-N 227.271 1.179 0 40 BDAB CNc1cc(C)nc(CC2CCNCC2)n1 72344493 FSTVKXUAEJUKIK-UHFFFAOYSA-N 220.320 1.369 0 40 BDAB O=C(NCc1ccccc1)N[C@@H]1CCC[C@H](O)C1 75156829 AQBWQRAPVHVLDS-OLZOCXBDSA-N 248.326 1.789 0 40 BDAB COC(=O)c1cc(Cl)ccc1NC=O 83145186 GNWNJMHCOPILEN-UHFFFAOYSA-N 213.620 1.695 0 40 BDAB CCNC(=O)c1ccc2c(c1)nc(Cl)n2C 225986514 ULJXKMOJMKGBAP-UHFFFAOYSA-N 237.690 1.976 0 40 BDAB CCOC(=O)c1ccc2c(c1)nc1n2CCOC1 196510487 YQARJNMKPACCMV-UHFFFAOYSA-N 246.266 1.743 0 40 BDAB COc1cccc(-c2nc(C(=O)O)cc(=O)[nH]2)c1 49470037 UGAIVBFNFSCYAF-UHFFFAOYSA-N 246.222 1.144 0 40 BDAB CC(C)c1cc(C(=O)NCCn2cccc2)n[nH]1 80793594 NLMUHTRLSWQLGS-UHFFFAOYSA-N 246.314 1.765 0 40 BDAB CCNC(=O)N(C)Cc1ncc(CC)s1 83020366 BEHKCJPGVNJECH-UHFFFAOYSA-N 227.333 1.867 0 40 BDAB O=C(O)[C@H](O)c1ccc(F)c(Cl)c1 82532214 SUFHYSIEHMZFOM-SSDOTTSWSA-N 204.584 1.597 0 40 BDAB COc1ccc(CC2(CN)CCOCC2)cc1 83351125 PCPWPOTZYWLRHY-UHFFFAOYSA-N 235.327 1.993 0 40 BDAB COc1cccc2c1NC[C@@H](C(=O)O)C2 82378172 OUXJNEDFSALDFX-QMMMGPOBSA-N 207.229 1.364 0 40 BDAB CNC(=O)CCOC(=O)c1cc(F)cc(F)c1 96452554 AWWMDQXNLKFJRQ-UHFFFAOYSA-N 243.209 1.258 0 40 BDAB CCS(=O)(=O)N1C[C@H](C)CCC[C@@H]1C 98013618 GJZMUTRFHAZJSI-ZJUUUORDSA-N 219.350 1.847 0 40 BDAB O=C(O)[C@@H]1[C@H](c2cncnc2)C1(Cl)Cl 96529771 LXWZBDLMZJPJHT-WDSKDSINSA-N 233.054 1.449 0 40 BDAB C[C@@H]1N(S(=O)(=O)CC2CC2)CCOC1(C)C 335384741 XOVKAGRGFIPJIP-VIFPVBQESA-N 247.360 1.226 0 40 BDAB O=C1CCOc2cc(Br)cnc21 98181650 UBHHRWJWKGGRPK-UHFFFAOYSA-N 228.045 1.809 0 40 BDAB COCCOCc1noc([C@@H]2CCCCO2)n1 330894525 FMJCIQBITGTLFF-VIFPVBQESA-N 242.275 1.474 0 40 BDAB CCN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@H]21 521396077 TZAIKMYLAFRQIT-CMPLNLGQSA-N 215.252 1.792 0 40 BDAB COC1CCN(C(=O)c2ccco2)CC1 44451317 QIASFYKSARYCFD-UHFFFAOYSA-N 209.245 1.531 0 40 BDAB O=C(Nc1ccc2c(c1)CCC2)c1cn[nH]n1 48889367 URSDVXUUFKKYIP-UHFFFAOYSA-N 228.255 1.546 0 40 BDAB CNC(=S)N[C@@H](C)c1sc(C)nc1C 55003411 HLTIWRRJQMBZBA-LURJTMIESA-N 229.374 1.915 0 40 BDAB O=C(C1CC2(CSC2)C1)N1CCCOC1 868240827 JQUBARQNPWRJFW-UHFFFAOYSA-N 227.329 1.336 0 40 BDAB O=C(O)CN[C@@H](c1ccccc1)C(F)(F)F 68590260 BSYFZKSBWDMHSB-VIFPVBQESA-N 233.189 1.964 0 40 BDAB in-vitro CSC[C@H](C)C(=O)Nc1ncccc1O 71904761 XVOZGGZJMOWSFZ-ZETCQYMHSA-N 226.301 1.725 0 40 BDAB O=C(N[C@@H]1CNC[C@H]1F)OCc1ccccc1 83317132 KZWUUEWPRQZDNF-GHMZBOCLSA-N 238.262 1.223 0 40 BDAB CC[C@@H](C)NC(=O)Nc1cn(C)nc1C 189716408 JNVVCEGVNGTUDV-SSDOTTSWSA-N 210.281 1.649 0 40 BDAB CN(CCC1CC1)C(=O)[C@H](N)c1ccccc1 195554622 PRDJTROWDGKLON-CYBMUJFWSA-N 232.327 1.945 0 40 BDAB CCn1cc(CNC[C@@H](O)c2ccco2)cn1 96446407 FUVKZQLNVQMNOU-LLVKDONJSA-N 235.287 1.319 0 40 BDAB COC[C@H](C)SCc1nnc(C)o1 96467872 MBVRROIEKNJTSH-LURJTMIESA-N 202.279 1.646 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NCC[C@H]21 306956031 QZDWTONGTBMFBO-HTQZYQBOSA-N 248.273 1.603 0 40 BDAB CC(=O)N[C@@H](C(=O)NC1CCCCC1)C(C)C 4664696 YOFRGKUSLOVFTG-GFCCVEGCSA-N 240.347 1.596 0 40 BDAB CN(CCC[C@@](C)(O)c1cccnc1)N=O 5141650 LJBRXWDSIAIFEX-LLVKDONJSA-N 223.276 1.683 0 40 BDAB in-vitro CCCCS(=O)(=O)NCc1cnn(CC)c1 14249539 ATORERCWUQGCJJ-UHFFFAOYSA-N 245.348 1.123 0 40 BDAB CCOc1ccc(N2C[C@H](N)CC2=O)cc1 15015137 YWUXWKQZISWHCF-SECBINFHSA-N 220.272 1.149 0 40 BDAB CCN[C@@H]1CCOC2(CCN(C)CC2)C1 205673344 CORASFOHUQMNPZ-LLVKDONJSA-N 212.337 1.239 0 40 BDAB NC[C@H](CO)Cc1c(F)cccc1Cl 11978559 FMSWKLRKGQECQK-SSDOTTSWSA-N 217.671 1.589 0 40 BDAB in-vitro O=C(CCC1CCCCC1)NCCCO 35102321 HYKCRBPGWWOLJH-UHFFFAOYSA-N 213.321 1.846 0 40 BDAB O=C(NC[C@@H]1CCCO1)C1CC(F)(F)C1 335207175 BIFNKDFWRNXLCY-QMMMGPOBSA-N 219.231 1.327 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)c1ccc(Cl)s1 585298140 QQSBJVJWZFLOTI-NTSWFWBYSA-N 231.704 1.655 0 40 BDAB Fc1ccc(CNC(=S)NC2CC2)cc1 6329499 ISLREARCMRIQRI-UHFFFAOYSA-N 224.304 1.952 0 40 BDAB Cc1cc(N2CCC(F)(F)C2)n2ncnc2n1 345123522 VYWXJPDLASIWBU-UHFFFAOYSA-N 239.229 1.278 0 40 BDAB Nc1ccccc1C1CC(=O)CC(=O)C1 40447826 MPCTXYXXJLHBSK-UHFFFAOYSA-N 203.241 1.675 0 40 BDAB CC(C)NC(=O)c1ccc(N2CCOCC2)nc1 20445575 FFBPCIJXRSKLAX-UHFFFAOYSA-N 249.314 1.056 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCOc1ccc(F)cc1 40504394 RMNWPTDKRCZSLK-CABZTGNLSA-N 237.274 1.977 0 40 BDAB CCn1cnnc1CNC(=O)C[C@H]1C=CCC1 40535110 VUIXENKHFFMYGM-JTQLQIEISA-N 234.303 1.271 0 40 BDAB O=C1COc2c(cccc2NC(=O)NC2CC2)N1 40668459 IPARVIFTYOZMTD-UHFFFAOYSA-N 247.254 1.301 0 40 BDAB COC(=O)c1cn(Cc2ccccc2F)nn1 40874139 ANIUATLZYUVQJY-UHFFFAOYSA-N 235.218 1.252 0 40 BDAB in-vitro COC(=O)c1nc2ccc(C)cn2c1F 112090 GSOBPWUJJXHTJM-UHFFFAOYSA-N 208.192 1.568 0 40 BDAB CCSc1nnc(-c2ccncc2)n1C 412389 SIMWKZVDBSAAEH-UHFFFAOYSA-N 220.301 1.989 0 40 BDAB OCCNc1ncnc2cc(Cl)ccc12 1683318 HSPKFPCLGWDSDF-UHFFFAOYSA-N 223.663 1.687 0 40 BDAB Cc1ccc(NCN2C(=O)NC(C)(C)C2=O)cc1 3097236 XCROULANFNOYLM-UHFFFAOYSA-N 247.298 1.695 0 40 BDAB O=C(O)[C@]1(Cc2ccsc2)CCCN1 4241250 PCTJHIHRDWVCGP-SNVBAGLBSA-N 211.286 1.497 0 40 BDAB Clc1ccc(NC2CCNCC2)nc1 37116593 ZPGJFZGGFCHSSJ-UHFFFAOYSA-N 211.696 1.899 0 40 BDAB in-vitro Cc1ccc(-n2nc(C)c(C(=O)N(C)C)n2)cc1 59843267 ACCFMWVCLSOBMW-UHFFFAOYSA-N 244.298 1.586 0 40 BDAB Cc1ccc(-[n+]2cnc(O)c3cn[nH]c32)cc1C 101164661 FWCDWHCAGUJAJJ-UHFFFAOYSA-O 241.274 1.557 0 40 BDAB CC(=O)Nc1cccc(OC(C)(C)C(=O)O)c1 41955907 JEGZRJUYUOURGW-UHFFFAOYSA-N 237.255 1.887 0 40 BDAB O=C(O)c1nc2nccc(-c3ccco3)n2n1 12396954 GBBYJVJLADFOAT-UHFFFAOYSA-N 230.183 1.083 0 40 BDAB CCN(CC(=O)O)C(=O)[C@@H](C)Cc1ccccc1 97018035 SMZFVJLOVZDONS-NSHDSACASA-N 249.310 1.798 0 40 BDAB CCC(CC)NC(=O)c1cccc(C(N)=O)c1 23099390 VMPZWEVFYREWIU-UHFFFAOYSA-N 234.299 1.704 0 40 BDAB Cc1ccoc1C(=O)N[C@@H](CC(=O)O)C1CC1 97018348 OBPJLPSHWCIZKG-VIFPVBQESA-N 237.255 1.571 0 40 BDAB O=S(=O)(NCC1CC1)c1cccs1 12553232 QCEQBDSZJOFBAD-UHFFFAOYSA-N 217.315 1.436 0 40 BDAB CC(=O)c1c[nH]c(C(=O)NCCc2ccco2)c1 25073360 JMIBONPJISNHMN-UHFFFAOYSA-N 246.266 1.783 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)O 1576208 KCQBCDKSKWGCEK-GXSJLCMTSA-N 235.283 1.916 0 40 BDAB O=S(=O)(Cc1ccc(F)cc1)c1ncc[nH]1 78817135 ANTQFOSVLKNUTR-UHFFFAOYSA-N 240.259 1.523 0 40 BDAB Cc1ccccc1C(=O)N[C@H](C(=O)O)C(C)C 3278196 DGRVECXJCRCMGT-NSHDSACASA-N 235.283 1.834 0 40 BDAB in-vitro COC(=O)C[C@@H](Cc1ccccc1)C(=O)OC 21993027 RWYYXMPWROIWLA-LLVKDONJSA-N 236.267 1.581 0 40 BDAB CCCNC(=O)COC(=O)c1cc(C)oc1C 3319940 RICLIPDDNBEFDQ-UHFFFAOYSA-N 239.271 1.579 0 40 BDAB Cc1ccc([C@H](C)N(C)S(C)(=O)=O)cc1 59019331 RNSJCXAIQLRMGE-JTQLQIEISA-N 227.329 1.947 0 40 BDAB CCc1nnsc1C(=O)NCc1ccoc1 45835929 NBFKZSPHSJFULP-UHFFFAOYSA-N 237.284 1.624 0 40 BDAB Cc1cc(CNc2ncnc3[nH]ncc23)no1 48325414 IOUWNNDJJVEXNW-UHFFFAOYSA-N 230.231 1.261 0 40 BDAB CC(C)C[C@@H](C)NC(=O)[C@]1(C)CCCN1 70618707 FKRKATBGXZXWFJ-PWSUYJOCSA-N 212.337 1.679 0 40 BDAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc1 6182862 WUVZUPQRHXCIKE-QRJSTWQJSA-N 249.266 1.298 0 40 BDAB in-vitro S=C(NCc1ccco1)N1CCCC1 13825788 OEOYLGMYMDBZAY-UHFFFAOYSA-N 210.302 1.750 0 40 BDAB Cc1ccc(OCc2nnc(S)n2N)cc1 5442933 HJKIXHOOIHRORL-UHFFFAOYSA-N 236.300 1.168 0 40 BDAB CNC(=S)NCCc1cccc(Cl)c1 7390029 OQEGNDSKORPQHS-UHFFFAOYSA-N 228.748 1.976 0 40 BDAB COC(=O)c1ccc(C(=O)N(C)C2CC2)s1 68064198 VQZRMIRHRDIMNA-UHFFFAOYSA-N 239.296 1.769 0 40 BDAB CC(C)C[C@@H](N)C(=O)Nc1cccnc1 19506307 AVWVIJOKCTVMSJ-SNVBAGLBSA-N 207.277 1.394 0 40 BDAB CCc1nc(CS[C@H](C)CO)no1 96430343 IWSIEBZWXPUGSQ-ZCFIWIBFSA-N 202.279 1.246 0 40 BDAB Cc1n[nH]cc1CNCc1cn2ccsc2n1 97160103 SUWHKRZOTRDHMU-UHFFFAOYSA-N 247.327 1.717 0 40 BDAB CC[C@H](CCO)NC(=O)[C@H]1COc2ccccc21 84733343 CUBQXGAFDQIJPZ-PWSUYJOCSA-N 249.310 1.440 0 40 BDAB CC(C)[C@@H]1OCC[C@H]1CNC(=O)c1cc[nH]n1 75104251 HQYQOUJLNZNCFP-ONGXEEELSA-N 237.303 1.201 0 40 BDAB CCOC[C@@H]1CCN(C(=O)C2=CCCCO2)C1 89986678 GRCUQQAZHWWZGQ-LLVKDONJSA-N 239.315 1.566 0 40 BDAB CCN1C=CC(=C2N=c3ccc(C)cc3=N2)C=C1 409416126 ZJPSAEOFOQXBNL-UHFFFAOYSA-N 237.306 1.822 0 40 BDAB CC1(C)O[C@@](C)(C(C)(C)O)CC[C@H]1C(=O)O 3845845 UGQKDFNWBPMBBJ-QPUJVOFHSA-N 230.304 1.806 0 40 BDAB biogenic Nc1cnn2cc(Br)ccc12 76643877 YKRULBBBRCTEFK-UHFFFAOYSA-N 212.050 1.679 0 40 BDAB Cc1nc(C(=O)N2CC[C@H](c3cc[nH]n3)C2)co1 72382086 UMRUQFXAOANWFH-VIFPVBQESA-N 246.270 1.336 0 40 BDAB COc1ccc(-c2[nH]cnc2C(=O)O)cc1 71520413 VLQQLHPYWMIXLP-UHFFFAOYSA-N 218.212 1.784 0 40 BDAB COC(=O)c1cnc(NCc2ccco2)nc1C 38701133 CWRPNHMWVMFBMN-UHFFFAOYSA-N 247.254 1.777 0 40 BDAB CCC[C@@H](NCc1cnc(CC)nc1)C(=O)O 218754718 PZWVUVLSYLXRNZ-SNVBAGLBSA-N 237.303 1.382 0 40 BDAB C[C@@H](CN)c1ccc2c(c1)OCCCO2 37245796 YOAIYGQJRGDYKW-VIFPVBQESA-N 207.273 1.910 0 40 BDAB N[C@@H](C(=O)O)c1cc(F)cc(Cl)c1 33600023 VWPYWHBZIUYVIO-SSDOTTSWSA-N 203.600 1.564 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](NC=O)C1 32155084 MXPNLPVLMJXVHE-VIFPVBQESA-N 228.292 1.132 0 40 BDAB CN(C)c1ccc([C@@H]2CCCN2C=O)cn1 72212583 OFSFTDDDEPTZQK-NSHDSACASA-N 219.288 1.441 0 40 BDAB CNC(=O)[C@@]1(CCCc2ccccn2)CCCN1 72343774 GBWCTTHXPIDSHR-CQSZACIVSA-N 247.342 1.273 0 40 BDAB Cc1ccc(C=O)cc1S(=O)(=O)O 139323194 WWIZYMBBHMXTMI-UHFFFAOYSA-N 200.215 1.054 0 40 BDAB COc1ccc2[nH]cc(C(=O)N(C)C)c2c1 228929844 UOTCCTWHBAYUSV-UHFFFAOYSA-N 218.256 1.878 0 40 BDAB CCOc1nn(C)c2ccc(NC(C)=O)cc12 227164270 BNOLQSNXIIDVJT-UHFFFAOYSA-N 233.271 1.930 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@H](C)C2)o1 40480955 VKMHKVPHLUAMGQ-SECBINFHSA-N 209.245 1.449 0 40 BDAB COc1ccc(Cn2cncc2N)cc1 199545303 BTQNUWNPUCYTCX-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB CCn1ncnc1CNCc1ccccc1 83977310 FODYTQPRBONUSQ-UHFFFAOYSA-N 216.288 1.588 0 40 BDAB O=C(c1ccon1)N1C[C@H]2CCC[C@H]2C1 89885154 RYIYERVHAMCTKL-DTORHVGOSA-N 206.245 1.547 0 40 BDAB CN(C)CCN(CCCCN)Cc1ccccc1 96523778 FJMPFQLLRSXHSS-UHFFFAOYSA-N 249.402 1.789 0 40 BDAB CC[C@H]([C@H](N)c1ccccc1F)S(C)(=O)=O 96524892 MZVSQCWMUMSRHL-GHMZBOCLSA-N 245.319 1.649 0 40 BDAB CCOC(=O)c1cnn(-c2ccc(C=O)cn2)c1 95836495 PVWZIDVZJPYNBJ-UHFFFAOYSA-N 245.238 1.257 0 40 BDAB O=C(O)Cc1ccc(O)cc1Br 83072634 DYIKUAMKHXANMT-UHFFFAOYSA-N 231.045 1.782 0 40 BDAB in-vitro CCCCN1CCN(C[C@@H](N)CC(C)C)CC1 96523762 CFXROVACEFESGV-AWEZNQCLSA-N 241.423 1.778 0 40 BDAB CCCn1nc(C)cc1CNCCCCO 256052159 MCXBDCBKBYXJNN-UHFFFAOYSA-N 225.336 1.464 0 40 BDAB c1ccc(Nc2nccc(C3CNC3)n2)nc1 257244878 INEPNGTVAGXERP-UHFFFAOYSA-N 227.271 1.302 0 40 BDAB COC(=O)C(=O)c1cc(F)ccc1Cl 260116165 LNBNGUNKPCRWDM-UHFFFAOYSA-N 216.595 1.835 0 40 BDAB Cc1ccccc1[C@@H](C1CC1)N1C(=O)CNC1=O 272354528 GAJQBQNNIBCFBD-CYBMUJFWSA-N 244.294 1.998 0 40 BDAB C[C@@H]1CSCCN(C(=O)[C@@H](C)N(C)C)C1 635851516 NGPZUPINUOQDOU-VHSXEESVSA-N 230.377 1.148 0 40 BDAB NC(=S)Nc1cc(C(=O)O)ccc1Cl 148552926 ZCBJZPFJMNDJNR-UHFFFAOYSA-N 230.676 1.694 0 40 BDAB NCC1CC(C(=O)OCc2ccccc2)C1 953075403 JBOLRGPQFZARHJ-UHFFFAOYSA-N 219.284 1.715 0 40 BDAB Brc1cc(N2CCNCC2)ccn1 83370024 RRTVZBSXBOEYKE-UHFFFAOYSA-N 242.120 1.254 0 40 BDAB OC[C@@H]1CCCN1CC1(O)CCCCC1 83585937 MAMCHOHLVLEYIB-NSHDSACASA-N 213.321 1.138 0 40 BDAB CC(C)Cc1noc([C@H]2CC[C@@H](CN)O2)n1 87044402 XMDKKIHTNGEEAZ-DTWKUNHWSA-N 225.292 1.447 0 40 BDAB Cc1ccc(CN[C@H](C)CN2CCOC2=O)nc1 95416709 OAOQSZYTKRLWAH-LLVKDONJSA-N 249.314 1.320 0 40 BDAB CCNC(=N)NCc1ccccc1CC 82774908 RLNBAHDLTFETMX-UHFFFAOYSA-N 205.305 1.883 0 40 BDAB CC(C)(C)NC(=O)NC1CN(c2ccccn2)C1 1202490382 ILMXPMORPVKSQK-UHFFFAOYSA-N 248.330 1.368 0 40 BDAB Cc1c(CN(C)C(=O)c2ccco2)cnn1C 2767110 MXTFMQQCJLOIJF-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB CC(C)CNC(=O)C[C@H](N)c1ccccc1 19518605 YQZGMCGTCRGQDW-LBPRGKRZSA-N 220.316 1.849 0 40 BDAB CCCCCOC(=O)NCCSC(=N)N 5973242 OZNATUOBMGHUJV-UHFFFAOYSA-N 233.337 1.529 0 40 BDAB O=C(c1cncc(Br)c1)N1CCC1 12867717 GOTLMBNOANDTNT-UHFFFAOYSA-N 241.088 1.690 0 40 BDAB NC(=O)CSC1=Nc2ccccc2C1 16524677 JZOJBJCANFLOAZ-UHFFFAOYSA-N 206.270 1.491 0 40 BDAB COCCN1CCC[C@@H](Cc2ccn[nH]2)C1 205695816 JSMKMXGCGMLHNF-NSHDSACASA-N 223.320 1.311 0 40 BDAB C[C@H](CNC(=O)c1ccncc1)N1CCCC1 36077097 CLCJOJLJROOUJH-LLVKDONJSA-N 233.315 1.296 0 40 BDAB CCc1ccc(N2C(=O)CNC2=S)cc1 4940192 JJIAEXZLGLKPJQ-UHFFFAOYSA-N 220.297 1.470 0 40 BDAB CC(=O)N1CCN(C/C=C/c2ccccc2)CC1 23379316 IXFLEYAVUQUPCA-VMPITWQZSA-N 244.338 1.864 0 40 BDAB CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](C)N2 72313745 MLLYUWSDLZJMSV-ZETCQYMHSA-N 234.255 1.616 0 40 BDAB in-vitro CC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3 100295566 LKQXMOXGXKOHCB-UHFFFAOYSA-N 243.262 1.856 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)C(=O)O 20286483 JZNKIJDJYKNHEP-DJOAAKCGSA-N 224.256 1.282 0 40 BDAB in-vitro O=C(Nc1ccc2oc(=O)[nH]c2c1)C1CC1 31255542 RIRXELRHWQIJCA-UHFFFAOYSA-N 218.212 1.470 0 40 BDAB Cc1ccc[n+](C[n+]2cccc(C)c2)c1 324461 LTGBTEBJHRDIIJ-UHFFFAOYSA-N 200.285 1.384 0 40 BDAB CCOC(=O)C[C@H]1NC(=O)c2ccccc21 323281 BQORKXRZPYGOQE-SNVBAGLBSA-N 219.240 1.424 0 40 BDAB C[C@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccccc1 69435737 QVUATPOPODCMRX-PWSUYJOCSA-N 246.310 1.185 0 40 BDAB N[C@H](CSCc1ccccc1)P(=O)(O)O 1586140 DKFHOEAITNSIMX-VIFPVBQESA-N 247.256 1.382 0 40 BDAB CNc1ncnc2c1ncn2[C@H]1CCCCO1 1666477 DJWPOVBAOAZKCB-MRVPVSSYSA-N 233.275 1.567 0 40 BDAB CC1(C)[C@H]2CC[C@H](O2)[C@@](C)(Cl)[C@@H]1O 3851540 BOAYGMNMNVZODR-IBCQBUCCSA-N 204.697 1.932 0 40 BDAB C/C=C/C(=O)NC[C@H](C(C)C)N(O)N=O 4215723 FJUBKTNNXRFHFD-WTSVBCDHSA-N 215.253 1.076 0 40 BDAB CC[C@@H](C)NC(=S)N1CCN(CC)CC1 4216690 GUYGSWQUGVKSAM-SNVBAGLBSA-N 229.393 1.297 0 40 BDAB CCOc1cc(C(=O)O)ccc1OCC(=O)O 7604124 DOQFIPKQAOEIKU-UHFFFAOYSA-N 240.211 1.247 0 40 BDAB O=c1cc(C(F)(F)F)nc2n1CCS2 10382100 HPJOKKWETBBILU-UHFFFAOYSA-N 222.191 1.368 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccccc1 58824701 CWSMVHKSBBRQFZ-UHFFFAOYSA-N 212.270 1.304 0 40 BDAB in-vitro OCC1(NCc2cccc3c2OCO3)CCCC1 53045009 JMZNAUFUHWDLFS-UHFFFAOYSA-N 249.310 1.810 0 40 BDAB C[C@H](C(=O)Nc1cccc(N)c1)n1cccn1 22211015 VZYBXFXNZQPKLM-SECBINFHSA-N 230.271 1.665 0 40 BDAB in-vitro CCC(=O)N[C@H]1c2ccccc2C[C@H]1O 42295301 KKVCWZKJRZAJFM-PWSUYJOCSA-N 205.257 1.171 0 40 BDAB Cc1cccc(CN2CCCNCC2)n1 22926561 IZBCGANIKATEBW-UHFFFAOYSA-N 205.305 1.185 0 40 BDAB CCOC(=O)C(=O)[C@@H]1CCC[C@H](C)C1=O 100330914 GNGXPOLCIGNAFB-JGVFFNPUSA-N 212.245 1.124 0 40 BDAB Cc1noc(C)c1C(=O)N(C)C[C@H](C)C(=O)O 42695049 AADGXVFAHDRZCK-LURJTMIESA-N 240.259 1.084 0 40 BDAB O=Cc1cnn(Cc2ccc(F)cc2)c1 54716156 DCVFLIPBIXFHOZ-UHFFFAOYSA-N 204.204 1.883 0 40 BDAB in-vitro C[C@@H](Nc1ccncc1N)[C@@H]1CCCO1 35734649 HEVLKRGBQKVEKS-KCJUWKMLSA-N 207.277 1.643 0 40 BDAB in-vitro CCOc1ccccc1CNC(=O)COC 53164340 LKLOICSSNGAKKB-UHFFFAOYSA-N 223.272 1.348 0 40 BDAB CC[C@H](C)C(C)(COC(N)=O)COC(N)=O 2041322 LEROTMJVBFSIMP-ZETCQYMHSA-N 232.280 1.229 0 40 BDAB world C[C@]1(CCc2ccccc2)NC(=O)NC1=O 2033383 ABQYGDKEPFRUBO-GFCCVEGCSA-N 218.256 1.217 0 40 BDAB in-vitro Cc1nc(CCNC(=O)[C@@H]2CCCO2)cs1 36056004 LIPVQJGIBBYOFD-JTQLQIEISA-N 240.328 1.289 0 40 BDAB CS(=O)(=O)N1CCO[C@@H](c2ccccc2)C1 36076027 SUJAJVLUJBRNCC-LLVKDONJSA-N 241.312 1.020 0 40 BDAB Cc1cc(C)c(CNC(=O)c2ccc[nH]2)c(=O)[nH]1 72240622 ZWOROFLQQTTXHQ-UHFFFAOYSA-N 245.282 1.250 0 40 BDAB O=C(NOCc1ccccc1)c1cccnc1O 10319487 NHGSHJNWEQTKMA-UHFFFAOYSA-N 244.250 1.649 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2O1 12973975 SVBQTSDTNNYHAO-YPMHNXCESA-N 247.294 1.285 0 40 BDAB CCc1cc(C(=O)O[C@@H](C)C(N)=O)sc1C 12950724 HHPJXCHXDUUYEV-LURJTMIESA-N 241.312 1.650 0 40 BDAB CNC(=O)COc1cc(C)nc2c(C)cccc12 97137371 HGKDFNCSZNDLSP-UHFFFAOYSA-N 244.294 1.976 0 40 BDAB CCc1ccc([C@H]2CNC[C@H]2C(=O)OC)cc1 67173404 JCSGJWKPOAXMPM-CHWSQXEVSA-N 233.311 1.725 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1cccc(F)c1 13009598 NOXXRFSVIJZSJW-SSDOTTSWSA-N 224.235 1.289 0 40 BDAB NC(=O)c1nc(-c2ccccc2Cl)oc1N 13686762 KEIVLNXXRKUTIF-UHFFFAOYSA-N 237.646 1.676 0 40 BDAB c1cnc2nc(CSc3ncn[nH]3)cn2c1 13683687 AGLKTHYCOIGKIO-UHFFFAOYSA-N 232.272 1.140 0 40 BDAB CC(=O)N[C@H](Cc1ccc(O)cc1)C(C)=O 14988115 PBSKSMJDPOCNQD-GFCCVEGCSA-N 221.256 1.028 0 40 BDAB CC(C)CCCC[C@H](O)[C@H]1C[C@@H](CO)OC1=O 15044380 VPZJYBYUQWBRKZ-TUAOUCFPSA-N 244.331 1.488 0 40 BDAB C=CC(=O)Nc1ccc(CC(=O)O)cc1 19473041 IVFRPHRPKVUJDZ-UHFFFAOYSA-N 205.213 1.438 0 40 BDAB COc1ccc(CNC(=O)C2CC2)cc1OC 8111537 XRARIJMZDJFYFK-UHFFFAOYSA-N 235.283 1.730 0 40 BDAB CCOc1ccc(Cn2nc(C)nc2C)nc1 83596597 JGNPHWLVMZBZHW-UHFFFAOYSA-N 232.287 1.737 0 40 BDAB Fc1cccc(CCCN2CCNCC2)c1 19801371 PCEJKOIWMOISBH-UHFFFAOYSA-N 222.307 1.664 0 40 BDAB O=C(O)c1ccc(Cl)c2c1OCCO2 98096551 RHTLNBSAROMJMO-UHFFFAOYSA-N 214.604 1.809 0 40 BDAB in-vitro CC(=O)Nc1ccc(Nc2ncnc(N)n2)cc1 20310075 NSYRBZOWJLJGIV-UHFFFAOYSA-N 244.258 1.156 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](O)C[C@H]1F 301055044 SSJLYZCXMMQWCU-IWSPIJDZSA-N 233.283 1.763 0 40 BDAB Cc1ccccc1-n1nc(C(=O)O)cc1O 42411242 ZRWSGAILQCNMKP-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB OC[C@@H]1CCCCN1c1cc(Cl)ncn1 42432640 OQMAIHFRNKXQRN-QMMMGPOBSA-N 227.695 1.481 0 40 BDAB CCc1ccc(C[C@@H](N)C(=O)O)cc1CC 39102305 IGGXQADMHRJVCR-GFCCVEGCSA-N 221.300 1.766 0 40 BDAB C[C@]1(C(N)=O)CCCN1Cc1ccccc1 34157640 HAVYGQGGWQWOHC-CYBMUJFWSA-N 218.300 1.526 0 40 BDAB Cc1nn(-c2ncccn2)c(C)c1C=O 35728334 BUXQURCWVRPFMN-UHFFFAOYSA-N 202.217 1.092 0 40 BDAB CN(C)c1ncccc1[C@@H]1CCCN1C=O 72212643 CZZQBGKJMKRJSP-NSHDSACASA-N 219.288 1.441 0 40 BDAB COCc1cccc(C(=O)N[C@H](C)COC)c1 39984890 QTFYSVQEEDBWFV-SNVBAGLBSA-N 237.299 1.598 0 40 BDAB COc1ccc2ncn(CN3CCOCC3)c2c1 73634236 FNVSDEROUIPYHF-UHFFFAOYSA-N 247.298 1.335 0 40 BDAB Cc1ncc(-c2noc(-c3ccncc3)n2)cn1 216619696 AMAFZSOQIAOTFE-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB NCCCN1CCO[C@H](c2ccccc2)C1 34936161 XBVJKHBMRMYZDU-ZDUSSCGKSA-N 220.316 1.409 0 40 BDAB CCOC(=O)[C@H](N)[C@@](C)(CC)N(CC)CC 72210570 XYINXNDVJREPAP-CMPLNLGQSA-N 230.352 1.387 0 40 BDAB CONC(=O)c1coc(Br)c1 30867389 FLYYWQDKFUYYSC-UHFFFAOYSA-N 220.022 1.333 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1cnc(Cl)s1 79422129 KJFBYBMQPYFGMH-ZETCQYMHSA-N 247.751 1.396 0 40 BDAB CC(C)OCCCN[C@@H]1CCC[C@H]1N 218873888 ARDDYTTVTDFFBK-GHMZBOCLSA-N 200.326 1.271 0 40 BDAB C[C@H](NC1CCN(C)CC1)[C@@H]1CCOC1 132238424 YWOUFBRDUWRXKT-WDEREUQCSA-N 212.337 1.095 0 40 BDAB CC(C)C[C@@H](C(=O)O)[C@@H](O)C(F)(F)F 199563181 HLFFBRWLHAWACM-PHDIDXHHSA-N 214.183 1.657 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)O1 85394726 XIOSWKZVTLVMIU-SCZZXKLOSA-N 224.187 1.515 0 40 BDAB COc1cc(OC)nc(N2C[C@@H]3CCC[C@H]3C2)n1 287936244 RFMHCUKPLUJTPM-UWVGGRQHSA-N 249.314 1.730 0 40 BDAB CCc1nc([C@H](N)Cc2ccccc2)n[nH]1 48630882 ZIEVCLHUOGIAPU-SNVBAGLBSA-N 216.288 1.610 0 40 BDAB NC(=O)c1c[nH]cc1-c1ccc(F)cc1 89793799 ZKJSNBJQPQQCMG-UHFFFAOYSA-N 204.204 1.920 0 40 BDAB C[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C 84249949 RLHMCXQTIPFLRQ-HTQZYQBOSA-N 201.266 1.377 0 40 BDAB C[C@@H](CNCCN(C)C)C(=O)OC(C)(C)C 47219058 CAOMKFBBJBUIGT-JTQLQIEISA-N 230.352 1.115 0 40 BDAB CC(=O)NC(=O)c1ccc(-c2ccc(N)cc2)o1 85346781 GRLQTVWCBNTOET-UHFFFAOYSA-N 244.250 1.805 0 40 BDAB CCNC(=O)NCc1c(CC)noc1CC 86989107 MWJZPZZHGOQFTP-UHFFFAOYSA-N 225.292 1.619 0 40 BDAB O[C@@H](CSCCn1cccn1)C(F)(F)F 191139098 KRNYVHJJCKRJSL-ZETCQYMHSA-N 240.250 1.540 0 40 BDAB CCOC[C@H](C)OC(=O)c1cn(C)nc1C 190791104 VJQQXOPJVFDCSU-QMMMGPOBSA-N 226.276 1.310 0 40 BDAB O=c1ccnc2c(Br)cccn12 95836428 SNZILTAAWFDDTF-UHFFFAOYSA-N 225.045 1.457 0 40 BDAB in-vitro N[C@H](Cc1c(Cl)ccc(F)c1F)C(=O)O 91252332 IFZQIOJLTTYTIK-SSDOTTSWSA-N 235.617 1.573 0 40 BDAB c1csc(C2=NOC3(CCNCC3)N2)c1 96517310 DCZJMFATNFFFHC-UHFFFAOYSA-N 223.301 1.109 0 40 BDAB COCC[C@H](C)SCc1nnc(C)n1C 96490357 MJIMOFOSLNJZPB-QMMMGPOBSA-N 229.349 1.782 0 40 BDAB CC1(C)C[C@@H]1NC(=O)NC1CC(F)(F)C1 335240990 ZSYAWGFPOOJFIA-ZETCQYMHSA-N 218.247 1.882 0 40 BDAB CCn1ccn(Cc2ccc(C(=O)O)cc2)c1=O 96516005 WYEISMAVIYRKPR-UHFFFAOYSA-N 246.266 1.416 0 40 BDAB COC(=O)c1nn(C)c(C=O)c1C(C)C 252485657 HBFOBPJLEBYJIK-UHFFFAOYSA-N 210.233 1.143 0 40 BDAB Cc1c(CNCCCN(C)C)cnn1C(C)C 256051431 JDHLLGZCFQLCMR-UHFFFAOYSA-N 238.379 1.814 0 40 BDAB NC1(c2cc(Cl)ccc2F)COC1 259226105 MDYIDUSJFJPZGM-UHFFFAOYSA-N 201.628 1.663 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@@H]1c1ccccc1F 256054381 WATCUMHQUXYMLA-WDEREUQCSA-N 220.247 1.199 0 40 BDAB COCCN1CCC[C@@H](c2nc(C)c[nH]2)C1 257228005 FRYLWTCHNBKDDM-LLVKDONJSA-N 223.320 1.544 0 40 BDAB Cn1ccc(C(=O)NCC(=O)C(C)(C)C)c1 270556041 QQZUOFASGRJRTD-UHFFFAOYSA-N 222.288 1.370 0 40 BDAB Cc1cn2c(n1)CN(c1ccncc1F)CC2 641485966 NOKWDRMTORJSPP-UHFFFAOYSA-N 232.262 1.746 0 40 BDAB Cc1cc2c(OCC3CCNCC3)nccn2n1 130123463 VQYILUZZZGROGL-UHFFFAOYSA-N 246.314 1.416 0 40 BDAB COCC[C@H]1CO[C@H]2CN(C(=O)C(C)C)C[C@@H]12 575404214 ALACBOBQNZXFKK-SRVKXCTJSA-N 241.331 1.152 0 40 BDAB Cc1cc(CNC(=O)Nc2cccnc2)no1 49023670 KVMLHBBTZVKFKH-UHFFFAOYSA-N 232.243 1.700 0 40 BDAB C[C@H]1COCCN1c1ncnc2cccc(F)c12 54058030 ZKNFJZPIFHNPOC-VIFPVBQESA-N 247.273 1.994 0 40 BDAB CCN(CC)CC(=O)NCCc1cccs1 57996063 HGXNOQKQXJELAB-UHFFFAOYSA-N 240.372 1.749 0 40 BDAB CCOC(=O)Cc1ccc(OCC)cn1 98209838 SRYGSEVWSLXJDR-UHFFFAOYSA-N 209.245 1.586 0 40 BDAB in-vitro CN(C[C@@H]1COCCO1)c1cc(C2CC2)ncn1 641659222 MXXJURZLSIUANO-LLVKDONJSA-N 249.314 1.206 0 40 BDAB C[C@H]1CCCN(CCOC(C)(C)C)[C@@H]1CO 96487483 KZYPVBJSAGRHSP-NWDGAFQWSA-N 229.364 1.894 0 40 BDAB Cc1cc(N2CCC(c3ccn[nH]3)CC2)ncn1 110414348 FSHVCYBUFWDMGW-UHFFFAOYSA-N 243.314 1.892 0 40 BDAB COC(=O)[C@]12[C@H]3C[C@H]4[C@H]5[C@@H]([C@@H]1[C@@H]35)C(F)(F)[C@H]42 255003976 HZUCKQVPGJAKGK-IKASNLBFSA-N 226.222 1.553 0 40 BDAB N=C(OC1CCCCC1)N1CCOCC1 12417385 NRYWUVJKJREPDS-UHFFFAOYSA-N 212.293 1.603 0 40 BDAB CN1C(=O)N/C(=C/c2cccs2)C1=O 5904355 QZFDLGDMZRGLNP-FNORWQNLSA-N 208.242 1.271 0 40 BDAB CN1CC[C@H]([C@H](O)c2ccccc2)C1=O 17140607 NYMNJRBWTIWHPP-GHMZBOCLSA-N 205.257 1.198 0 40 BDAB c1ccc2c(c1)CN[C@@H](Cn1ccnc1)CO2 19375589 YFVQBQZOORMJEK-LBPRGKRZSA-N 229.283 1.434 0 40 BDAB COc1ccc([C@H]2CNCCN2C(C)=O)cc1 205681277 ZTSSRMAJOCXINZ-CYBMUJFWSA-N 234.299 1.188 0 40 BDAB NCC(=O)Nc1cccc2ccccc12 4201696 ZXHVADKSAXZACO-UHFFFAOYSA-N 200.241 1.737 0 40 BDAB in-vitro CN(C)c1ccc2c(O)c(C(=O)O)cnc2c1 5374371 UYNVFMKDZZRMFT-UHFFFAOYSA-N 232.239 1.705 0 40 BDAB NCc1ccnc(N2CCSCC2)c1 20230897 FFHDQWVSXSKWLF-UHFFFAOYSA-N 209.318 1.094 0 40 BDAB in-vitro Cn1cc(CN[C@@H]2c3ccccc3C[C@H]2O)cn1 85334818 GACFCWQVCMSVKQ-ZIAGYGMSSA-N 243.310 1.168 0 40 BDAB C[C@H](NC(=O)CC1CCCCC1)C(=O)O 20250200 XYROYDOGHLSWPI-QMMMGPOBSA-N 213.277 1.546 0 40 BDAB in-vitro Cc1ccc(NC(=O)CNCC2CC2)cc1 20037599 UCYFOZDRMDJDEI-UHFFFAOYSA-N 218.300 1.933 0 40 BDAB O=C(O)CCS(=O)(=O)c1cccc(Cl)c1 20223315 NOSDSIVGOIKVAP-UHFFFAOYSA-N 248.687 1.588 0 40 BDAB Cn1cccc1CNC[C@H]1CCN(C2CC2)C1 50595880 NFEPGKWTVCGLMK-GFCCVEGCSA-N 233.359 1.599 0 40 BDAB CC(C)=CC(=O)NCCc1cn2ccccc2n1 40489526 NILZZGNDGFJCIA-UHFFFAOYSA-N 243.310 1.959 0 40 BDAB Cc1cc(C)cc(N[C@@H](C)C(=O)NC(N)=O)c1 20308277 HRIYRCWEQBLUHE-VIFPVBQESA-N 235.287 1.299 0 40 BDAB CC1(C)CC(=O)c2cc(C(=O)O)cnc2C1 20357944 PYYSGVZPNGPKGD-UHFFFAOYSA-N 219.240 1.935 0 40 BDAB O=C(O)c1cccc(NC[C@@H]2CCCOC2)n1 51067351 REARKUUTQLWSES-VIFPVBQESA-N 236.271 1.618 0 40 BDAB C=CC(=O)NC[C@H]1COc2ccccc2O1 40798882 XDVDNEBMPMVFPQ-VIFPVBQESA-N 219.240 1.129 0 40 BDAB Cc1nc2ncnn2c2c1CCN2C(C)(C)C 1071 NJJPSFAJAKVSST-UHFFFAOYSA-N 231.303 1.594 0 40 BDAB in-man C[C@H](c1cc(F)ccc1F)N(C)CC(N)=O 52075197 AGGDHGMIRYGKGP-SSDOTTSWSA-N 228.242 1.443 0 40 BDAB CC1=C(C)C(=O)N(c2ccccn2)C1=O 180724 XRBVGKIFJFZOML-UHFFFAOYSA-N 202.213 1.291 0 40 BDAB O=C(O)c1ccc(-c2ccccn2)[nH]c1=O 29753762 YFLVHZXQLBWLKU-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB in-vitro CC(=O)O[C@H]1CN(C)CC=C1c1ccccc1 1585515 MIOQWSQOMBWYPJ-AWEZNQCLSA-N 231.295 1.947 0 40 BDAB O=C1c2ccccc2[C@H]2[C@@H]1N2C(=O)C(F)(F)F 1631636 LZKFDWVKQIDFDH-UHNCYFFSSA-N 241.168 1.697 0 40 BDAB COc1ccc(C[C@H](N)CC(=O)O)cc1 2504830 GQFFGGKZIKRIFE-VIFPVBQESA-N 209.245 1.040 0 40 BDAB CCc1ccc(NC(=O)CC(N)=S)cc1 2633241 ZPZPDXRGQKMBGK-UHFFFAOYSA-N 222.313 1.864 0 40 BDAB Cc1ccc(NC(=O)Nn2cnnc2)cc1 3191062 RXLKOGAEWHHHKQ-UHFFFAOYSA-N 217.232 1.362 0 40 BDAB Cc1cc(OCc2n[nH]c(N)n2)ccc1Cl 4227403 YPDBWFKWBWJMRK-UHFFFAOYSA-N 238.678 1.928 0 40 BDAB CC[C@H]1NCCc2cc(OC)c(O)cc21 4273390 NVVVVRNMEOHFAM-SNVBAGLBSA-N 207.273 1.998 0 40 BDAB biogenic Cc1ccc(C)n1N1C[C@H](C)N(N=O)C[C@@H]1C 4887252 BFCWKMNOFOCBFH-RYUDHWBXSA-N 236.319 1.817 0 40 BDAB CCCc1n[nH]c(SCCN(C)C)n1 58394034 FHHAXROIIUPSGF-UHFFFAOYSA-N 214.338 1.411 0 40 BDAB CCC(CC)(CNC(=O)c1ccoc1)C(=O)O 97020634 BEBYUIHXAWBBNM-UHFFFAOYSA-N 239.271 1.900 0 40 BDAB CCc1n[nH]c(=S)n1NCc1ccco1 8339440 QRVWLHXOTKTIGG-UHFFFAOYSA-N 224.289 1.840 0 40 BDAB Cc1nc(NC(=O)c2ccnn2C)sc1C 2763143 WOVUGVCIIGCONV-UHFFFAOYSA-N 236.300 1.746 0 40 BDAB O=C(O)c1ccc(=O)n(Cc2ccccc2F)c1 8769006 FXGQVTGVJNJRQF-UHFFFAOYSA-N 247.225 1.734 0 40 BDAB NC(=S)N1CCN(c2ccc(F)cc2)CC1 502229 CJZYKEVPBCMFGW-UHFFFAOYSA-N 239.319 1.191 0 40 BDAB O=c1cc(CN2CCCCCC2)occ1O 72220565 LDPHQZFDFWJNGY-UHFFFAOYSA-N 223.272 1.721 0 40 BDAB biogenic Cn1cc(C(=O)Nc2ccncc2)cn1 27937933 SFAAYHBGWPBHBI-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CCONC(=O)c1ccc(OCC)c(OC)c1 12744709 ONUMKQYMNUZMGF-UHFFFAOYSA-N 239.271 1.775 0 40 BDAB CC(=O)Nc1cc(C(=O)N(C)C)ccc1C 59762160 VMUDKLLPULVFLR-UHFFFAOYSA-N 220.272 1.655 0 40 BDAB COC(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2C)cc1 3411396 ZQJIMASQXOTSAU-CABZTGNLSA-N 247.294 1.745 0 40 BDAB Cc1nn(C)c(C)c1CNC[C@H]1CCCOC1 38044421 DARJUYOWEZCGEW-GFCCVEGCSA-N 237.347 1.553 0 40 BDAB Cc1ccc(C)c(C(=O)NC[C@H](C)O)c1 12973874 MJVZCJLJMWCKAG-JTQLQIEISA-N 207.273 1.414 0 40 BDAB Cc1ccc([C@H](O)CN(CCO)C2CC2)cc1C 63504017 KWYXBQBUJXTZDM-OAHLLOKOSA-N 249.354 1.794 0 40 BDAB COC(=O)C[C@H](C)NC(=O)c1cccs1 71809854 VIGHHQLGBHJXDL-ZETCQYMHSA-N 227.285 1.430 0 40 BDAB O=C(NCc1ccccc1F)[C@H]1CCNC1 62112384 HDUBOHYFIDCSPN-JTQLQIEISA-N 222.263 1.051 0 40 BDAB Fc1cc(F)c(CNC2CCNCC2)c(F)c1 67802659 KUJATDTYHDYOKE-UHFFFAOYSA-N 244.260 1.946 0 40 BDAB NC1CCN(C(=O)NC2CCCC2)CC1 67801005 FYTCABZYZWYPRA-UHFFFAOYSA-N 211.309 1.062 0 40 BDAB Cc1cnc(C(=O)NCc2cccs2)cn1 7724394 SIVDBIMOQJDSNY-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB O=C(NC[C@@H]1CCN(C2CC2)C1)c1ccncc1 69531616 ZUNOIAHSHRIFMG-NSHDSACASA-N 245.326 1.296 0 40 BDAB c1nc(NCc2ccon2)cc(NCC2CC2)n1 95442067 NBWZJIHLTPWAJP-UHFFFAOYSA-N 245.286 1.899 0 40 BDAB FC(F)(F)Cn1cc(CNC2CC2)nn1 85273357 CXHWVVXTLXGYSX-UHFFFAOYSA-N 220.198 1.092 0 40 BDAB Cc1ccc([C@H](C)NC(=O)Nc2ncnn2C)o1 95977096 CYYUZYNGNASGGF-QMMMGPOBSA-N 249.274 1.599 0 40 BDAB COC(=O)[C@H](C)N(Cc1ccccc1)C(C)=O 95981483 PZXXGQMZPPVNQS-JTQLQIEISA-N 235.283 1.597 0 40 BDAB COCC(=O)c1cc(F)c(OC)cc1F 308840143 YHCYCQGXRIYGKS-UHFFFAOYSA-N 216.183 1.803 0 40 BDAB Cc1ccc(C(=O)NCc2ccccn2)cn1 23403814 LIVDJWLJTOXDSN-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB CN1CCO[C@@H]1c1ccc([C@H]2OCCN2C)cc1 61961173 DUTXCVOALBGTMN-ZIAGYGMSSA-N 248.326 1.608 0 40 BDAB C[C@@H](N)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 216346169 CABIRYRCSXLJTD-HLTSFMKQSA-N 232.299 1.681 0 40 BDAB O=c1[nH]c2c(O)nc3ccccc3c2[nH]1 72416402 LZOMGNTYXCKBTP-UHFFFAOYSA-N 201.185 1.110 0 40 BDAB Cc1cc(=O)[nH]c2ccc(CCC(=O)O)cc12 213899266 ZSNBLGFDDTVFLO-UHFFFAOYSA-N 231.251 1.854 0 40 BDAB COC(=O)[C@@]1(N)CCc2ccccc2C1 37460400 YTHRSEHMUAHYOU-GFCCVEGCSA-N 205.257 1.046 0 40 BDAB Nc1ccc(Br)cc1-c1nnn[nH]1 34542985 CATSHJCKVONEFX-UHFFFAOYSA-N 240.064 1.211 0 40 BDAB CN(CCN)C[C@H]1CCN(Cc2ccccc2)C1 79393562 HMTWBNWPPYHXGB-OAHLLOKOSA-N 247.386 1.399 0 40 BDAB COCCN(C)c1cccc([C@H]2CCCN2C)n1 72386846 IYSOYMWKCZAVGX-CYBMUJFWSA-N 249.358 1.931 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1C(=O)O)c1ccccc1 70522711 ZLMNTMFXXCAMFO-QWRGUYRKSA-N 233.267 1.670 0 40 BDAB OC1(c2cccc3cnnn23)CCCCC1 218811259 RJMTVEWEKZHPLC-UHFFFAOYSA-N 217.272 1.881 0 40 BDAB Nc1nc2nc([C@H]3CCNC3)ccc2s1 72344499 VSCHCFAKVLCBSB-LURJTMIESA-N 220.301 1.350 0 40 BDAB COC(=O)CCC(=O)Nc1ccccc1OC 42653291 LTSVXAWXWZDKKI-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB O=C(O)C(=O)c1ccc(Br)cc1O 47843821 ZEVSDILNYWGVMN-UHFFFAOYSA-N 245.028 1.422 0 40 BDAB COc1cccc([C@H]2OC(=O)C[C@H]2C(=O)O)c1 85394565 NWRRCEUNHOEQGO-MWLCHTKSSA-N 236.223 1.384 0 40 BDAB COc1ccccc1[C@@H](CO)N1CCCC1 41237220 XHVCVUFMZUMRAE-GFCCVEGCSA-N 221.300 1.824 0 40 BDAB Cc1cc(C(=O)O)c(=O)n(-c2ccccc2)n1 40546632 VLPFSEHUPALMIL-UHFFFAOYSA-N 230.223 1.239 0 40 BDAB CCc1cc(OC)c(OC)cc1C(N)=O 41126170 CYQGIUYYCYSFNB-UHFFFAOYSA-N 209.245 1.365 0 40 BDAB NCc1ccc([C@@H]2CCNC(=O)C2)cc1 199775837 WPHFTBVURBZULI-LLVKDONJSA-N 204.273 1.139 0 40 BDAB CCOC(=O)C(=O)OCCc1cccc(F)c1 95730833 TTYHWAUCCXQNFT-UHFFFAOYSA-N 240.230 1.475 0 40 BDAB Cc1cccc(-c2nc(O)cc(=O)[nH]2)c1 82473617 AFGPPHIWWDNWSN-UHFFFAOYSA-N 202.213 1.451 0 40 BDAB CNC(=O)CN1CCCCc2c(OC)cccc21 95973872 VSMBNZXEFSZDKL-UHFFFAOYSA-N 248.326 1.584 0 40 BDAB C[C@H](O)C[C@@H]1CC[C@@H]([C@H](C)C(=O)O)O1 253382654 IVOODSRSVJPWLY-JBDRJPRFSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro Cn1cc(SCCCCNCCCO)cn1 256052947 PHUIMTRZBKGUHO-UHFFFAOYSA-N 243.376 1.264 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1C[C@@H]2O 575440758 BBXOJMCOYNYIDF-JXUBOQSCSA-N 227.304 1.671 0 40 BDAB CC(C)n1nnnc1-c1cccc(O)n1 685938656 YLHCMKQDNITSJT-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB C[C@H](NC(=S)NC(C)(C)C)[C@@H]1CCCO1 54926854 GNYVSVRAPKDACY-IUCAKERBSA-N 230.377 1.817 0 40 BDAB Cc1nc(N)nc(O)c1Cc1cccc(F)c1 950757578 WTAHCUYHYONOLC-UHFFFAOYSA-N 233.246 1.803 0 40 BDAB CCC(C)(C)C(=O)NCc1nccn1C 78488575 YCDKSNBDIAAZAD-UHFFFAOYSA-N 209.293 1.473 0 40 BDAB CSC[C@@H](C)C(=O)Nc1cnccn1 97146074 MEOAAHPPPGKYCB-SSDOTTSWSA-N 211.290 1.414 0 40 BDAB CC(C)CNC(=N)NCC1CCOCC1 84672696 HFXXKSIOGWJWCH-UHFFFAOYSA-N 213.325 1.183 0 40 BDAB CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 39151406 BMDIHOPLEQXJHI-MRVPVSSYSA-N 244.335 1.672 0 40 BDAB Cn1c(=O)n(Cc2ccccn2)c2cccnc21 205704772 VCSYCOSSJUVKPG-UHFFFAOYSA-N 240.266 1.178 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1COCCO1 1542984516 VESBLQCTDXRDKH-QMMMGPOBSA-N 217.265 1.226 0 40 BDAB CCOC(=O)[C@H](C)Cc1ccc(CN)cc1 12359690 VJYSQDVQNWAVGO-SNVBAGLBSA-N 221.300 1.887 0 40 BDAB in-vitro O=C(O)CCc1coc2ccc(F)cc2c1=O 12954381 JVMIJJXIHUMOJB-UHFFFAOYSA-N 236.198 1.949 0 40 BDAB Cc1nc(S)nc(O)c1CCCCC(=O)O 19862511 LJBOFRXEBHSYIP-UHFFFAOYSA-N 242.300 1.577 0 40 BDAB Cc1noc(CN2C[C@H]3C[C@H]2CS3)n1 585148608 FUELLXJWFHGRON-JGVFFNPUSA-N 211.290 1.068 0 40 BDAB COC(=O)c1ccccc1C(=O)COC(C)=O 575362476 PERBTDJGWDHSTD-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB Cc1occc1C(=O)NCc1nnc2n1CCC2 40481224 DFBCWIWJNZGCCM-UHFFFAOYSA-N 246.270 1.056 0 40 BDAB CCN(CC(=O)OC)Cc1cccc(F)c1 40466293 UZEXBHCIELRXCU-UHFFFAOYSA-N 225.263 1.821 0 40 BDAB CC(C)(C)C(=O)Nc1cccc(-c2nnn[nH]2)c1 20495797 HLXYQYUGFCQZCU-UHFFFAOYSA-N 245.286 1.851 0 40 BDAB C[C@H](NC(=O)CC[C@@H]1CCCO1)[C@@H]1CCCO1 40509168 NBMUMQLJILOCAB-SRVKXCTJSA-N 241.331 1.629 0 40 BDAB Cc1ccnc(SCC2CCNCC2)n1 51332214 FUNVPRUITKZAEU-UHFFFAOYSA-N 223.345 1.877 0 40 BDAB CC[C@H](CCC(=O)Nc1nccs1)C(=O)O 199156 GBBQRRKJLRBERV-SSDOTTSWSA-N 242.300 1.973 0 40 BDAB CCSc1nsc(NC(C)=O)n1 252230 PPZXXWHWTUARHV-UHFFFAOYSA-N 203.292 1.609 0 40 BDAB CNC(=O)Cc1ccc(Nc2ncccn2)cc1 32770080 GCCRBCKIJICPMH-UHFFFAOYSA-N 242.282 1.509 0 40 BDAB Cc1cc(C)n(CCNC(=O)c2cccs2)n1 4937551 WTVKWSMIVBOYLR-UHFFFAOYSA-N 249.339 1.991 0 40 BDAB O=C(Cc1ccc(-n2cccn2)cc1)NC1CC1 32930846 NUGARBGHNIXQNS-UHFFFAOYSA-N 241.294 1.693 0 40 BDAB CC(C)CC(=O)N1CCOC(=O)C1(C)C 12192979 NYHASFNZDPQCEX-UHFFFAOYSA-N 213.277 1.197 0 40 BDAB CC(C)(C)NC(=O)COc1cc(F)ccc1N 21957991 ZGMZUXQGWOVQBH-UHFFFAOYSA-N 240.278 1.701 0 40 BDAB CC/C=C(\C)C(=O)NC[C@H]1CCN(C2CC2)C1 97086661 WMHCMNNQLHDWAK-KBVBDRTLSA-N 236.359 1.943 0 40 BDAB CCSc1nc2ccccc2c(=O)n1OC 532700 ZYFLZKGKQKBECG-UHFFFAOYSA-N 236.296 1.567 0 40 BDAB CC[C@@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C 22130171 VNZZRCPXJDZCIR-ZJUUUORDSA-N 228.336 1.899 0 40 BDAB in-vitro C[C@H](c1ccccc1)N1C(=O)CC(=O)N=C1S 12395537 JWDCDFJNAGZTSI-MRVPVSSYSA-N 248.307 1.792 0 40 BDAB CCN(CC)CCNC(=O)c1ccc(CN)cc1 22222388 YPYPDOCJJLQRSL-UHFFFAOYSA-N 249.358 1.217 0 40 BDAB NC1CCC(NC(=O)c2ccccc2)CC1 37507286 OCVGSWDIPVHRLV-UHFFFAOYSA-N 218.300 1.686 0 40 BDAB Nc1ccccc1NC(=O)[C@@H]1CCCO1 20156990 AKKQBQACZVOSMH-JTQLQIEISA-N 206.245 1.386 0 40 BDAB C[C@H](CCC(=O)O)NC(=O)c1cccnc1 69837478 KHWNAWNEGYXBJG-MRVPVSSYSA-N 222.244 1.065 0 40 BDAB CN1C(=O)[C@@H](CCC(=O)O)Cc2ccccc21 64874319 MOMPOZIHENEWLA-JTQLQIEISA-N 233.267 1.687 0 40 BDAB NC(=O)COC(=O)c1c(F)cccc1Cl 3227629 ZFOZEPHAAKZMCR-UHFFFAOYSA-N 231.610 1.121 0 40 BDAB CCN(CC)C(=O)/C=C\C(=O)N(CC)CC 104185592 OLWOGCIWEBYFKD-KTKRTIGZSA-N 226.320 1.279 0 40 BDAB CN(C)C(=O)[C@@H]1CCOc2ccccc21 76843308 LWORPMRCFAMDFP-SNVBAGLBSA-N 205.257 1.641 0 40 BDAB Cc1cnc(NC(=O)C2CCOCC2)s1 24643686 GPWDJDMTNLNFQM-UHFFFAOYSA-N 226.301 1.817 0 40 BDAB Cc1cc(F)cc2c3c(cnc12)C(=O)NCCN3 64874774 BBOGYHYNZIMFSI-UHFFFAOYSA-N 245.257 1.838 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(F)c2)CCN1 62610996 GEKAQEZWMKZGCA-VIFPVBQESA-N 222.263 1.260 0 40 BDAB O=C(Cc1cccc(F)c1)NC1=NCCS1 12793791 XSMQBWZDNZUJNX-UHFFFAOYSA-N 238.287 1.587 0 40 BDAB CCNC(=O)CSc1nnc(SC)s1 12873956 SYDIPXBXEYRTLI-UHFFFAOYSA-N 249.386 1.488 0 40 BDAB CC(C)CCn1c(=S)[nH]cc(C(=O)O)c1=O 20156316 XEXCSWNPNHAVFJ-UHFFFAOYSA-N 242.300 1.650 0 40 BDAB Cn1ccnc1[C@H](N)c1cccc(F)c1 3888568 MJRFADGYJSKDSG-SNVBAGLBSA-N 205.236 1.607 0 40 BDAB in-vitro Nc1nccnc1-c1nc2ccc(F)cc2[nH]1 63215976 BHFGVHXMSXKLSA-UHFFFAOYSA-N 229.218 1.741 0 40 BDAB O=C1CCCCCCCC(=O)OCCO1 4026271 QABJRPWOBYCMBO-UHFFFAOYSA-N 214.261 1.817 0 40 BDAB biogenic COC[C@H](C)NC(=O)Cc1ccc(C)c(C)c1 13678538 MRMPKFLVMYXVOB-LBPRGKRZSA-N 235.327 1.997 0 40 BDAB CCn1c([C@@H](C)O)nc2cc(N)ccc21 6678465 KIVGFNXIRFDFOD-SSDOTTSWSA-N 205.261 1.692 0 40 BDAB CC[C@@H]1CC/C(=C2\C(=O)O[C@@H](C)C2=O)O1 14721836 AABWXKZJSNWRSH-DXOPJGFUSA-N 210.229 1.344 0 40 BDAB COC(=O)[C@@H](OC(=O)c1cc(C)no1)C1CC1 96012750 DTMJWDUGKODQQM-VIFPVBQESA-N 239.227 1.091 0 40 BDAB c1ccc(-c2n[nH]c3c2[C@@H]2CC[C@@H](C3)N2)nc1 110751310 DGTSCVFDDKOUEH-IUCAKERBSA-N 226.283 1.821 0 40 BDAB COC(=O)c1cc(Cl)ccc1NN 67173011 YRPZNGGYOQNFHI-UHFFFAOYSA-N 200.625 1.412 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCc1c[nH]cn1 84081714 QIPXAZWFGYJYNN-SECBINFHSA-N 205.261 1.382 0 40 BDAB Cn1cc(Cl)cc1C(=O)Nc1nncn1C 97143744 SSCDQQTVQSNXAV-UHFFFAOYSA-N 239.666 1.059 0 40 BDAB COc1ccccc1CNCc1ccon1 86452702 UZGDDNQEVXEHQE-UHFFFAOYSA-N 218.256 1.973 0 40 BDAB CSc1ccc(N2CCNC2=O)cc1 22996794 ZGRPJVZRAULHLW-UHFFFAOYSA-N 208.286 1.938 0 40 BDAB Fc1cccc(CCN2CCNCC2)c1 22028480 GSSODEWYFSLYLJ-UHFFFAOYSA-N 208.280 1.273 0 40 BDAB NC[C@]1(CO)C[C@H]1c1c(F)cccc1Cl 62713510 OOIYCSVCKAYPSO-CPCISQLKSA-N 229.682 1.904 0 40 BDAB CN1C[C@@H]2CCN(C(=O)[C@@]3(C)CC=CCC3)[C@@H]2C1 650511857 XUCFAZGSGHHCQK-GUTXKFCHSA-N 248.370 1.895 0 40 BDAB CO[C@H]1CCC[C@H]1NC(=O)c1scnc1C 79102308 ROCSTIBXXOWYAE-BDAKNGLRSA-N 240.328 1.749 0 40 BDAB CO[C@H](C)C(=O)Nc1ncc(Cl)s1 78997328 QHVMYOXKBSAHDD-SCSAIBSYSA-N 220.681 1.770 0 40 BDAB O=C(NCc1nnc2n1CCC2)[C@H]1CC=CCC1 32889087 NVYPZFDSXHSPOO-JTQLQIEISA-N 246.314 1.197 0 40 BDAB c1cn(-c2ccnc(C3CCNCC3)c2)cn1 72386543 QLXVNLZRISUCHR-UHFFFAOYSA-N 228.299 1.734 0 40 BDAB N[C@@H](c1ccccc1)c1nc(C(=O)O)c[nH]1 70453757 UIWSIWQATMRVGV-VIFPVBQESA-N 217.228 1.156 0 40 BDAB C[C@H](c1cnccn1)N1CCC(CO)CC1 72203848 QRLONDWFCDODGS-SNVBAGLBSA-N 221.304 1.242 0 40 BDAB O=C(O)[C@H](c1ccc(F)cc1)n1ccnc1 78074966 KOCJCEQCFCBYIB-JTQLQIEISA-N 220.203 1.696 0 40 BDAB C[C@@H](NCC1CCNCC1)c1cnccn1 72203966 HIEXWEJLWGKLEO-SNVBAGLBSA-N 220.320 1.127 0 40 BDAB O=C(OCCC1CCNCC1)c1ccncc1 42768305 GQQKVBYNIAKATI-UHFFFAOYSA-N 234.299 1.628 0 40 BDAB O=C1C[C@H](CO)CN1Cc1ccccc1F 11893243 OWZYAMCSBBKVTE-VIFPVBQESA-N 223.247 1.167 0 40 BDAB CCOc1cc(/C=C/C(=O)NC)ccc1OC 45163730 KWPKBLKYYZNMGR-SOFGYWHQSA-N 235.283 1.853 0 40 BDAB COc1ccc(CN(C)C[C@@H](C)O)cc1OC 49829771 PHHSEESNIQJKRO-SNVBAGLBSA-N 239.315 1.516 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2CNCC[C@@H]21 221283730 RLGNMPMMFZUMBZ-QWRGUYRKSA-N 240.347 1.995 0 40 BDAB CCCn1ccc([C@H](O)C2(CN)CCC2)n1 85395983 OFHANYTUAARFLW-NSHDSACASA-N 223.320 1.456 0 40 BDAB Cc1cnc(CSc2nnc(O)[nH]2)s1 194639281 CXKUEZTVZNVCEN-UHFFFAOYSA-N 228.302 1.568 0 40 BDAB N[C@H](CC(=O)O)Cc1cc(Cl)ccc1F 82546258 OBOUBIFPPBWRKF-QMMMGPOBSA-N 231.654 1.824 0 40 BDAB C[C@@](O)(c1ccc(CN)cc1)C(F)(F)F 220926422 RNTQOACKMCNYES-SECBINFHSA-N 219.206 1.915 0 40 BDAB CCOc1cc(N)ccc1[C@@H]1CNC(=O)C1 199777220 JEWNGRQNBMVFII-QMMMGPOBSA-N 220.272 1.271 0 40 BDAB CCNC(=O)Cn1ccc(=O)c2cc(C)ccc21 225742777 WFRGEJCLHADONA-UHFFFAOYSA-N 244.294 1.446 0 40 BDAB NC(=O)C1CCN(c2ccc(Cl)cn2)CC1 42950290 URPCWMPJJVZIDM-UHFFFAOYSA-N 239.706 1.437 0 40 BDAB CN(C)[C@H](Cc1ccccc1Cl)C(=O)O 41248919 MDAAUDRPBHBKMD-SNVBAGLBSA-N 227.691 1.897 0 40 BDAB CCCc1cc2c(=O)[nH]c(N)nc2s1 228935556 SEVFEQXSVJVBFK-UHFFFAOYSA-N 209.274 1.519 0 40 BDAB CCOCc1cc(C(=O)NC)ccc1OC 224404163 BETKOCXGNFKJQK-UHFFFAOYSA-N 223.272 1.591 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1CN 82372546 JHUZWJPECLTTFD-HLTSFMKQSA-N 212.293 1.201 0 40 BDAB C[C@@H]1CN2C[C@@H](c3ccccn3)N=C2S1 222555553 COZOJRKRZATEGP-SCZZXKLOSA-N 219.313 1.930 0 40 BDAB NCc1cc(Br)ccc1CO 228965895 YOMOKFFALLBIKB-UHFFFAOYSA-N 216.078 1.400 0 40 BDAB O=C(NC[C@@H]1CO1)Nc1ccccc1Cl 95096884 YPIRVOPBXPNBQZ-SSDOTTSWSA-N 226.663 1.860 0 40 BDAB C[C@H]1CN(CC(F)(F)F)CC[S@@](=O)C1 335697648 WCPJJPRVPTXSOE-JKYUHCHBSA-N 229.267 1.249 0 40 BDAB CCc1ccc(-n2cnc(C(N)=O)c2)cc1 95094100 LAEYBZGPCVZEDV-UHFFFAOYSA-N 215.256 1.534 0 40 BDAB CC(C)Cn1c(=O)[nH]c2c(Cl)ncnc21 96511296 RZHYTONRMKJYAH-UHFFFAOYSA-N 226.667 1.429 0 40 BDAB C[C@@H]1[C@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C 95093766 CSHNBDVNMQPTLV-OUAUKWLOSA-N 240.347 1.851 0 40 BDAB COC(=O)c1cc(Br)nc(OC)c1 98179693 CNKLBENTCUWMJW-UHFFFAOYSA-N 246.060 1.639 0 40 BDAB CCc1nc(CSc2ncnn2C)no1 97375893 SEGKAZLKGLPGND-UHFFFAOYSA-N 225.277 1.053 0 40 BDAB CCOC(=O)[C@@H]1CNC[C@@H]1c1ccc(O)cc1 259603716 FLAIGAZHHHCSDP-VXGBXAGGSA-N 235.283 1.258 0 40 BDAB c1cc(CNCCn2cccn2)c2c(c1)OCO2 42351609 ODAIDIKIIPSFAQ-UHFFFAOYSA-N 245.282 1.402 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]1CCO 39149189 OOQJCNOHZAGBFN-QMMMGPOBSA-N 201.266 1.378 0 40 BDAB CCOC(=O)NCC(=O)Nc1cccc(F)c1 42465502 SWCNPRHOKWKVEU-UHFFFAOYSA-N 240.234 1.510 0 40 BDAB C[C@@H](NCc1cnn[nH]1)[C@@H]1C[C@H]1C1CC1 585123185 APIWLXLGOJELST-GGVZMXCHSA-N 206.293 1.329 0 40 BDAB CCn1nc(C)cc1-c1cc(C(=O)O)n[nH]1 685937548 JUUWDOOGOHTAHD-UHFFFAOYSA-N 220.232 1.300 0 40 BDAB Cc1c(C(=O)N2CCCCC2)cnn1C 54584182 TZQFHFDKAFYMSA-UHFFFAOYSA-N 207.277 1.355 0 40 BDAB C[C@H](NC(=O)CCC(=O)O)C(=O)c1ccccc1 57218747 YFPBAJNPXNBYJU-VIFPVBQESA-N 249.266 1.239 0 40 BDAB in-vitro CC[C@@H](N[C@H](C)c1ccc(F)cc1F)C(N)=O 79029485 ONJBGZVEMLQRBU-RDDDGLTNSA-N 242.269 1.879 0 40 BDAB C[C@H](CN[C@H]1CCCC1(C)C)[S@](C)=O 90843637 XWDYMQYLCFKLFC-ISTVAULSSA-N 217.378 1.922 0 40 BDAB OCc1ccncc1NCc1ccncc1 96486274 GIGKLSOUJHAGCU-UHFFFAOYSA-N 215.256 1.581 0 40 BDAB CCOC(=O)c1ccnn1Cc1cccnc1 1690170133 XDCWPOMCUSLBGL-UHFFFAOYSA-N 231.255 1.503 0 40 BDAB COc1cc(C(=N)N)ccc1OC(C)C 19504764 QHMAIWWUMDXCMM-UHFFFAOYSA-N 208.261 1.766 0 40 BDAB CC[C@@]1(CCC(C)C)C(=O)NC(=O)N(C)C1=O 5651578 YWIUVCAWUTXGNE-GFCCVEGCSA-N 240.303 1.527 0 40 BDAB CCN1C(=S)N(C)C(=O)/C1=C\c1ccccn1 5795136 QVVXZQZERINQEI-CSKARUKUSA-N 247.323 1.501 0 40 BDAB CC1=C[C@@H](Cc2ccccc2)N(C)[C@H](C(N)=O)C1 5495712 FUWGAYHVUGNBGY-KBPBESRZSA-N 244.338 1.733 0 40 BDAB Cc1cc([C@@H]2CCCN2CCC(=O)O)n(C)n1 12398747 PDQDVGNNTRCPDT-JTQLQIEISA-N 237.303 1.340 0 40 BDAB CNC(=O)Cc1coc2ccc(F)cc12 15083982 AYZLMHLIKCBNIC-UHFFFAOYSA-N 207.204 1.860 0 40 BDAB CNC(=S)Nc1cccc([C@H](C)O)c1 16576748 RWXXAULFQJIVDI-ZETCQYMHSA-N 210.302 1.656 0 40 BDAB CN[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F 107272453 SDKXSLYPRAROAY-BDAKNGLRSA-N 232.299 1.553 0 40 BDAB O=C(N[C@@H]1CCn2nccc2C1)c1ccco1 253472148 JUQLURJQGPDECY-SECBINFHSA-N 231.255 1.221 0 40 BDAB Cc1cc(C)n(C2CN(Cc3ccccn3)C2)n1 89593984 QVWFNXRAIJBLFQ-UHFFFAOYSA-N 242.326 1.952 0 40 BDAB O=C1NC(=O)[C@@H](Cc2ccccc2Cl)N1 5048728 BTNIWPXSQRXGKA-MRVPVSSYSA-N 224.647 1.091 0 40 BDAB Cn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 1775972510 ISFLOSYSIQKXCW-UHFFFAOYSA-N 236.658 1.190 0 40 BDAB COC(=O)C[C@H](C)NC[C@@H]1Cc2ccccc2O1 38009848 AZWNGBHAODRACF-JQWIXIFHSA-N 249.310 1.531 0 40 BDAB C[C@H](NCc1cnn(C)c1)[C@@H]1CCCO1 20208201 USQUVBMWKWWGMU-ONGXEEELSA-N 209.293 1.077 0 40 BDAB CC1CCC(NC(=O)[C@H](C)S(C)(=O)=O)CC1 40527784 NCDZSUZADIKSQG-KYHHOPLUSA-N 247.360 1.114 0 40 BDAB CCc1cc(NN)nc(-c2ccccn2)n1 51152984 MHXGBKAHMNOQPU-UHFFFAOYSA-N 215.260 1.387 0 40 BDAB in-vitro O=c1c(NCc2ccco2)c(NCC2CC2)c1=O 101696024 QYPNSUZWEDFAIZ-UHFFFAOYSA-N 246.266 1.310 0 40 BDAB CCCc1cc(=O)[nH]c(NCc2ccco2)n1 138479 FHGLMUKEEPKQCE-UHFFFAOYSA-N 233.271 1.928 0 40 BDAB Oc1nc(=S)c(Br)c[nH]1 1678981 BJMRKVSVOVCZPI-UHFFFAOYSA-N 207.052 1.607 0 40 BDAB CC(C)c1ccccc1OC[C@H](O)CN 2454827 HIGYZZYUTJWRJR-SNVBAGLBSA-N 209.289 1.508 0 40 BDAB COCCNC(=S)Nc1cc(C)ccn1 7143203 DSHWBXLIGHBXLP-UHFFFAOYSA-N 225.317 1.323 0 40 BDAB CC(=O)OC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1COC(C)=O 104032560 DNBMMUAYISKAFV-CYDGBPFRSA-N 240.299 1.775 0 40 BDAB O=C(c1cccc(F)c1F)N1CCCOCC1 61559005 AMNUXAGUXDBFGE-UHFFFAOYSA-N 241.237 1.827 0 40 BDAB C[C@@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)c1ccccc1 37517192 FNTNSZPLICLPHV-MIMYLULJSA-N 233.267 1.585 0 40 BDAB CC(=O)CCCC[C@]1(CO)CCCO1 22341002 MIDAGEZWBSJNMY-LLVKDONJSA-N 200.278 1.677 0 40 BDAB CCCC[C@@H](CC)C(=O)OC[C@H](O)CO 33605495 JPWUIQIFCDAWQX-NXEZZACHSA-N 218.293 1.099 0 40 BDAB CC(=O)O[C@@H](C)C(=O)NCc1ccccc1C 22439029 MJEYZLVIGUGYIQ-JTQLQIEISA-N 235.283 1.563 0 40 BDAB COC[C@@H](C)NC(=O)c1n[nH]c2ccccc12 22624771 JYSULWFNZCCULH-MRVPVSSYSA-N 233.271 1.328 0 40 BDAB COc1cc(CN[C@H]2C[C@H]2C)cc2c1OCO2 105438094 GUEZTGKIENQHRN-SCZZXKLOSA-N 235.283 1.922 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccc(F)cc1 25360228 BOWSPIXNWBRYLR-GFCCVEGCSA-N 236.290 1.709 0 40 BDAB O=C(O)C(=O)c1cccc(OC(F)(F)F)c1 44224904 GPDVKROFOFQIPW-UHFFFAOYSA-N 234.129 1.853 0 40 BDAB CN(Cc1cn2c(n1)CNCC2)Cc1ccco1 107491782 LBMQRXDRRCNCJA-UHFFFAOYSA-N 246.314 1.211 0 40 BDAB CNC(=O)c1cnn(-c2ccc(C)cc2)c1C 58267795 QHFRQIAKLKQNEF-UHFFFAOYSA-N 229.283 1.849 0 40 BDAB Cc1cc(C(=O)NCCc2cccnc2)no1 44934201 JRRSBNVXBKVICO-UHFFFAOYSA-N 231.255 1.351 0 40 BDAB CN1C(=O)C[C@@H](N)[C@H]1c1ccc(Cl)cc1 62208825 CXQPTCSGBZTHHU-MWLCHTKSSA-N 224.691 1.571 0 40 BDAB CCC[C@H](C)C(=O)NCc1c[nH]nc1C 37990361 CZJRGVXQGPORPZ-QMMMGPOBSA-N 209.293 1.771 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@H]1NC[C@H]1CN(C)CCO1 248837640 OFMIVYPOMNICHY-AGIUHOORSA-N 240.391 1.731 0 40 BDAB C[C@]1(C(=O)O)CCCN(C(=O)C2CCCC2)C1 62868188 NTFGBZRLUKVZCK-ZDUSSCGKSA-N 239.315 1.890 0 40 BDAB Cn1cc([C@H]2CCCN2CC(C)(C)O)cn1 69632375 XMSKEJUEDAIMDJ-LLVKDONJSA-N 223.320 1.328 0 40 BDAB CSCC[C@@H](N)C(=O)N1CCCSCC1 77568247 DERHAHCKEFRAKF-SECBINFHSA-N 248.417 1.032 0 40 BDAB Cc1ccc(CN[C@@H](C)Cn2cncn2)o1 67504957 NXXRRAQBORNYEM-VIFPVBQESA-N 220.276 1.358 0 40 BDAB COC(=O)c1ccc([S@](=O)O)cc1 15774004 LSRBTEQHXLIBFK-UHFFFAOYSA-N 200.215 1.054 0 40 BDAB O=C(C[C@@H]1COCCN1)c1ccccc1 71373320 XHVLUTQIIVXHCI-LLVKDONJSA-N 205.257 1.248 0 40 BDAB in-vitro CC(C)(C)C(=O)Nc1nc2c(s1)CNCC2 19681350 QTXSBACAYFGJDS-UHFFFAOYSA-N 239.344 1.773 0 40 BDAB NC(=O)NCCNc1nc2ccccc2s1 71972776 RGZRWMOLORSHFI-UHFFFAOYSA-N 236.300 1.377 0 40 BDAB CC(C)(O)CNC(=O)/C=C/c1cccc(F)c1 87030496 QLCMXNVKHPTWET-VOTSOKGWSA-N 237.274 1.726 0 40 BDAB CC(C)OCCN[C@@H](C)Cn1cccn1 42269754 VBFWMDMITPLPCA-NSHDSACASA-N 211.309 1.286 0 40 BDAB CC1=CCO[C@@]12C(=O)N(C)c1ccccc12 26897532 AIUWZNLCPNUBDU-ZDUSSCGKSA-N 215.252 1.835 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(-n2cncn2)cc1 29199762 KDLRAHKVIGZFDP-JOYOIKCWSA-N 242.282 1.862 0 40 BDAB C[C@H](CC(=O)O)n1cnc2c1CCCC2 127263025 JNORHHODPCKIKM-MRVPVSSYSA-N 208.261 1.798 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C1(OCCO1)C2=O 32136504 NMUBVNAWYDPBHU-KWQFWETISA-N 210.273 1.755 0 40 BDAB Cc1cnc(NCc2ccco2)nc1O 408978251 HIYNTRKWQGXCCX-UHFFFAOYSA-N 205.217 1.696 0 40 BDAB Oc1nncn2nc(-c3ccccc3)cc12 33900112 BLJSLKIFQXRXSE-UHFFFAOYSA-N 212.212 1.497 0 40 BDAB CCN1C(=O)N[C@@H](c2ccccc2)C1=O 897291 SZQIFWWUIBRPBZ-VIFPVBQESA-N 204.229 1.299 0 40 BDAB biogenic,fda NC[C@H]1CCCc2ccc(C(=O)O)cc21 34361008 LKGWFUOURXQCFR-SNVBAGLBSA-N 205.257 1.763 0 40 BDAB Cc1ccnc(N(C)CCc2ccncc2)n1 122703425 JHRHMUPTVXZESV-UHFFFAOYSA-N 228.299 1.859 0 40 BDAB C[C@@H](NC[C@H]1CC[C@@H](CO)O1)[C@@H]1C[C@H]1C1CC1 527710444 BQVBZPJVKGBAAB-CYDRSHDDSA-N 239.359 1.551 0 40 BDAB IC12CCN(CC1)CC2 5134165 KLPGPCRMPAELML-UHFFFAOYSA-N 237.084 1.660 0 40 BDAB biogenic COCCn1cnnc1SCC(C)C 39579626 NXGGAAHOUDPLSU-UHFFFAOYSA-N 215.322 1.673 0 40 BDAB Cc1c[nH]nc1[C@@H]1CN(c2ncccn2)CCO1 72381840 OEXOYZURZDTFGI-JTQLQIEISA-N 245.286 1.086 0 40 BDAB COc1ccc(C(=O)N2CCN=C2C)cc1 32647761 CKRUVTNWCDPFTF-UHFFFAOYSA-N 218.256 1.569 0 40 BDAB CCOc1ccc2c(c1)c(=O)ccn2CC(=O)O 72237248 WIYVBIYNNJIVQY-UHFFFAOYSA-N 247.250 1.485 0 40 BDAB O=C(O)c1ccncc1NC(=O)C(F)(F)F 70655497 GJWUKGILXOBNHX-UHFFFAOYSA-N 234.133 1.281 0 40 BDAB COCC(=O)NCCCN1CCc2ccccc21 70250622 DORDRCNRYTXYQH-UHFFFAOYSA-N 248.326 1.202 0 40 BDAB C[C@@H](Oc1cc2n(n1)CCCC2)C(=O)O 218299959 QLDHTNIJDLQNLL-SSDOTTSWSA-N 210.233 1.071 0 40 BDAB OCCNCc1ccc(O)c2ncccc12 218892090 QVVFSKYAXXHYDU-UHFFFAOYSA-N 218.256 1.022 0 40 BDAB Cn1cc(O)c(=O)cc1CN1CCCCC1 40846998 CMBCCYLGORXTTF-UHFFFAOYSA-N 222.288 1.077 0 40 BDAB CN1CCN(C(=O)C2=CCCC2)C(C)(C)C1=O 89917257 ZFZUVKUNXTWBRU-UHFFFAOYSA-N 236.315 1.176 0 40 BDAB Cc1cc(N(C)C)cc(C)c1NC(=O)CN(C)C 131772621 WWLLQNOHTMLOKI-UHFFFAOYSA-N 249.358 1.870 0 40 BDAB CC(C)(C)n1nccc1NC(=O)[C@H]1CCCN1 225814174 DMVMTGCRIWNKHC-SECBINFHSA-N 236.319 1.329 0 40 BDAB CC(C)C[C@H](CO)NC(=O)N[C@@H]1CC=CCC1 195541812 DEQUFGFYXRJMCT-VXGBXAGGSA-N 240.347 1.801 0 40 BDAB CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]21 229800295 MOUDGOQQAUDGFJ-ZRUAGYDASA-N 203.241 1.027 0 40 BDAB COc1c(Cl)cc(N)cc1C(=O)O 84326858 CCCWVCSNMGVKDA-UHFFFAOYSA-N 201.609 1.629 0 40 BDAB CC[C@]1(C)CN(C(=O)NC2CC=CC2)CCO1 195574889 SWASIQPADVZHRV-CYBMUJFWSA-N 238.331 1.916 0 40 BDAB CC[C@](C)(C(=O)OC)N1C[C@H](C)O[C@@H](C)C1 22123517 IUOXSJDTMHVUNH-JBLDHEPKSA-N 229.320 1.437 0 40 BDAB COC(=O)c1cnn(-c2ccccc2OC)c1C 194862154 ZSCBYAUQFHKZMF-UHFFFAOYSA-N 246.266 1.976 0 40 BDAB CNCCCNCc1cc(C)ccc1OC 95094945 BKICDSCKHFLDIZ-UHFFFAOYSA-N 222.332 1.703 0 40 BDAB O=c1[nH]ccn2nc(C(F)(F)F)cc12 95756000 PLEQTMITFTVUCP-UHFFFAOYSA-N 203.123 1.041 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)C3CC=CC3)CC[C@@H]2O1 96045933 OTHBXOOMOIRPDH-DRZSPHRISA-N 235.327 1.979 0 40 BDAB CC[C@H]([C@@H](N)c1ccccc1F)S(C)(=O)=O 96524894 MZVSQCWMUMSRHL-MNOVXSKESA-N 245.319 1.649 0 40 BDAB O=C(O)C1(c2ccc(Br)nc2)CC1 95642369 NJHZFDREDVYAJW-UHFFFAOYSA-N 242.072 1.960 0 40 BDAB NCc1ccccc1N1CCN2CCC[C@H]2C1 238856168 VEXQRCFMXSEIPC-ZDUSSCGKSA-N 231.343 1.430 0 40 BDAB Cn1ccc(C(=O)Nc2ccncc2F)cc1=O 97230351 YTLGOTSOPZNQCV-UHFFFAOYSA-N 247.229 1.172 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@](CO)(N[C@@H]2CCOC2)C1 95992488 ISXRRZWMZDCOAD-BZPMIXESSA-N 241.375 1.942 0 40 BDAB C[C@H]1CCCN(c2cc(C(=O)O)cnn2)C1 257197872 LWHLSLKEKWMKPI-QMMMGPOBSA-N 221.260 1.411 0 40 BDAB CCCC(C)(C)NC(=O)[C@@H]1CC(=O)N(C)C1 50497685 CPKBUOWXWSIXDK-SECBINFHSA-N 226.320 1.160 0 40 BDAB Nc1cn(CCF)nc1C(=O)NC1CCCC1 685936407 VZDCDKGXKWZIAT-UHFFFAOYSA-N 240.282 1.107 0 40 BDAB C[C@H]1CNC[C@H](C)N1Cc1ccccc1 19364816 BNPHYNQCHNBJEL-RYUDHWBXSA-N 204.317 1.869 0 40 BDAB COC(=O)c1nc(C)c(C)c(Cl)n1 85446736 LNWKVQZKMLCXTE-UHFFFAOYSA-N 200.625 1.533 0 40 BDAB O=C(Nc1cnn([C@@H]2CCOC2)c1)C1CCCC1 96123040 YIWQEMWTYMCWGM-GFCCVEGCSA-N 249.314 1.973 0 40 BDAB CCCn1nnnc1CSc1ncc[nH]1 79004980 FHCCDVHAMOJLOM-UHFFFAOYSA-N 224.293 1.099 0 40 BDAB CCCNC[C@H](O)COCc1ccco1 36948924 LAZUWYJKXHHJMZ-JTQLQIEISA-N 213.277 1.157 0 40 BDAB C[Si](C)(C)CCOCn1nccc1CO 201161135 YKQYASRWKHVKRC-UHFFFAOYSA-N 228.368 1.688 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2C[C@H]2C[C@@H]1CN 215055647 ZBNRVIGHEROTFW-HLTSFMKQSA-N 212.293 1.343 0 40 BDAB NC(=O)c1cccnc1NC1CCCCC1 21061072 HYYFPSBMWVSUCC-UHFFFAOYSA-N 219.288 1.925 0 40 BDAB Cc1csc2ncnc(N3CCCNCC3)c12 12955375 SXJSWKDFUBISNH-UHFFFAOYSA-N 248.355 1.799 0 40 BDAB COc1cc2c(c3c1OCO3)CNCC2 145797406 CPZYMBSMCHRFRV-UHFFFAOYSA-N 207.229 1.070 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CNCC1(F)F 147943102 IWBXWTOVPQDSRU-SSDOTTSWSA-N 236.262 1.366 0 40 BDAB CC(C)(C)OC(=O)N1CCOC[C]1CC(=O)O 1560406737 QSNRARZEVBJBPP-UHFFFAOYSA-N 244.267 1.260 0 40 BDAB O=c1[nH]ncc2c1[nH]c1ccc(F)cc12 11692452 ARTBKNHYBROFHU-UHFFFAOYSA-N 203.176 1.544 0 40 BDAB COc1ccc(CN2C[C@@H](CO)CC2=O)cc1 11893272 GSKFDYBBQXNJJV-NSHDSACASA-N 235.283 1.036 0 40 BDAB CCN(CC)CC(=O)NC(=O)Nc1ccccc1 12979364 WNCOXJMFIHNPAC-UHFFFAOYSA-N 249.314 1.677 0 40 BDAB COc1ccc(N)cc1C(=O)NC(C)C 20155995 CCFGNQLUAMINEG-UHFFFAOYSA-N 208.261 1.416 0 40 BDAB CC(C)C(=O)N1CC[C@@H](Oc2ncccn2)C1 575605086 HGGXDNZLMDDFQA-SNVBAGLBSA-N 235.287 1.112 0 40 BDAB C[C@H]1CSCCCN1Cc1ccn(C)n1 934295572 TUVBNPRINADCBQ-JTQLQIEISA-N 225.361 1.748 0 40 BDAB O=C(Nc1nnc(-c2ccco2)o1)c1ccno1 10254057 CSBOEAHEDYAFAB-UHFFFAOYSA-N 246.182 1.570 0 40 BDAB Cn1ccnc(N2C[C@H]3CCC[C@H]3C2)c1=O 268243880 NZQRSORHSGVTAM-AOOOYVTPSA-N 219.288 1.017 0 40 BDAB NC(=S)NCc1ccccc1Cl 20586245 QLMHBOTXLHXVKY-UHFFFAOYSA-N 200.694 1.673 0 40 BDAB CCOc1ccc2c(c1)C[C@H](C(=O)O)CO2 20285255 FOGSWOAIRPOATM-VIFPVBQESA-N 222.240 1.721 0 40 BDAB in-vitro NC(=O)SCC(=O)Nc1ccccc1O 260728 DDFZCPAANNQTGE-UHFFFAOYSA-N 226.257 1.143 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)Cc1cccs1 11890790 AAYIFEJNJRFLKJ-VIFPVBQESA-N 239.296 1.366 0 40 BDAB O=C(NC1CCC1)c1ccc(Cl)nn1 52210629 ZHZZPGLICOEYJZ-UHFFFAOYSA-N 211.652 1.412 0 40 BDAB C1CCN(CCOCCN2CCCC2)C1 2583903 SYHAYUSMVWWPKJ-UHFFFAOYSA-N 212.337 1.195 0 40 BDAB CN(C)CCOc1ccc(CCC(=O)O)cc1 11956535 NIALLOYSNYDZMO-UHFFFAOYSA-N 237.299 1.644 0 40 BDAB CC[n+]1c([P@](C)(=O)O)[nH]c2ccccc21 6272128 JIFADZJWQWDHSZ-UHFFFAOYSA-O 225.208 1.001 0 40 BDAB O=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H]1CCCO1 8470039 UBPPCFRUGIBYIO-GARJFASQSA-N 237.299 1.341 0 40 BDAB CC(C)CCNc1nc(N)nc2[nH]cnc12 76093050 RQWDZIXLUAYHFF-UHFFFAOYSA-N 220.280 1.393 0 40 BDAB COC(=O)COc1ccc(C(C)=O)cc1C 77166613 CAOUTCDDAKSUJP-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB in-vitro CCS(=O)(=O)Nc1cc(OC)ccc1OC 994056 BHSRHJINNYKJRN-UHFFFAOYSA-N 245.300 1.465 0 40 BDAB CC1CCN(C(=O)C[C@H]2CCCCN2)CC1 20597436 YLINLOYPXHSUJG-GFCCVEGCSA-N 224.348 1.777 0 40 BDAB O=C([C@H]1Cc2ccccc2CN1)N1CCCC1 12505328 QCVANXRMOVLNQK-CYBMUJFWSA-N 230.311 1.323 0 40 BDAB in-vitro O=C(O)c1ccnn(-c2ccccc2F)c1=O 113560447 PIACLSZBJAVVFQ-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB O=C1CCN(c2nc3ccccc3s2)CCN1 22195523 NRIMPDKHLXMUCU-UHFFFAOYSA-N 247.323 1.623 0 40 BDAB Brc1cnc(N2CCNCC2)s1 26898595 JYESJZJBOOVSEA-UHFFFAOYSA-N 248.149 1.315 0 40 BDAB Nc1c(Cl)ncnc1NC1CCC(O)CC1 62362324 MZJFINZTNMLVAC-UHFFFAOYSA-N 242.710 1.428 0 40 BDAB NCc1ccc(OCC(=O)N2CCCC2)cc1 22145862 QEOSTGWHXDDMDN-UHFFFAOYSA-N 234.299 1.147 0 40 BDAB Oc1nnc(-c2nc3ccccc3o2)o1 6118717 KCFSRHSTNVJSJD-UHFFFAOYSA-N 203.157 1.583 0 40 BDAB CCOc1ccc(NCN2C(=O)CCC2=O)cc1 5139905 CAQBMXAOLVIIPB-UHFFFAOYSA-N 248.282 1.604 0 40 BDAB NC[C@@H]1CCCN1C(=O)[C@H]1COc2ccccc21 70393851 ORRFIMOCGYGGJR-JQWIXIFHSA-N 246.310 1.112 0 40 BDAB Cc1ccc(CNC(=O)c2cnco2)cc1 82305757 ZRVRTKCJQFERHT-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB COC(=O)C[C@H](N)c1cccc(C)c1C 13943607 IHDUVJKGWOQEDO-NSHDSACASA-N 207.273 1.866 0 40 BDAB O=c1[nH]cnc2[nH]c(-c3ccc(Cl)cc3)nc12 6493897 PBYHKKGJPXTYFL-UHFFFAOYSA-N 246.657 1.967 0 40 BDAB O=C1CCCCCN1Cc1nnc(S)o1 6502939 FRNUPZXKVBWLIM-UHFFFAOYSA-N 227.289 1.261 0 40 BDAB in-vitro COc1ccc(C(=O)NCCn2cccn2)cc1 28229117 QCOWQJAPVCJHJI-UHFFFAOYSA-N 245.282 1.322 0 40 BDAB COCCOCCOc1ccccc1N 14629118 LOFIXVODFAGRSJ-UHFFFAOYSA-N 211.261 1.311 0 40 BDAB CCOc1ccc(O[C@@H]2CCNC2)cc1 14632229 XLNAXXXXGWNMDS-GFCCVEGCSA-N 207.273 1.826 0 40 BDAB in-vitro C[C@@H](CC(=O)O)CC(=O)N1CCCCCC1 4700528 IDOJCBYGDJZXFQ-SNVBAGLBSA-N 227.304 1.890 0 40 BDAB NC[C@H](C(=O)O)c1cc(F)ccc1F 82912759 LAOPVEYOWPEAPU-ZETCQYMHSA-N 201.172 1.092 0 40 BDAB NCCCNC(=O)c1cc2ccccc2o1 19425858 ZSDDPEWKWIKCDI-UHFFFAOYSA-N 218.256 1.511 0 40 BDAB O=C(NC1CCC1)[C@@H]1CC12CCNCC2 69792363 AMTSJEDQZROCGZ-JTQLQIEISA-N 208.305 1.045 0 40 BDAB COc1c(NC(=O)N[C@H]2C[C@@H]2C)c(C)nn1C 97081525 JRWKZQAFVXVNHY-XPUUQOCRSA-N 238.291 1.267 0 40 BDAB Cc1csc[n+]1Cc1cccnc1N 19801355 ZHNFHENNDIMSHN-UHFFFAOYSA-N 206.294 1.370 0 40 BDAB CN(CC(F)F)C(=O)CCCNC(=O)C1CC1 83859009 WTKGTWOKUSIRER-UHFFFAOYSA-N 248.273 1.016 0 40 BDAB CC(C)CCC(=O)NC[C@H](O)C(C)C 84510148 ZHQIXUMAIXBQER-JTQLQIEISA-N 201.310 1.556 0 40 BDAB Cc1c(O)cccc1C(=O)N[C@H]1CCOC1 95978004 VZFHHDCWIKCFLE-VIFPVBQESA-N 221.256 1.219 0 40 BDAB COCCCNS(=O)(=O)CC1CCCCC1 95938961 AHDNJSPDSTVEIR-UHFFFAOYSA-N 249.376 1.523 0 40 BDAB COc1cccnc1C1(C(=O)O)CCOCC1 75091598 BTQNJGVXWFQQOM-UHFFFAOYSA-N 237.255 1.223 0 40 BDAB C[C@H](NC(=O)NC1CCCCC1)C(=O)N(C)C 42862306 ASZUOMBSMOFPJQ-VIFPVBQESA-N 241.335 1.095 0 40 BDAB Cc1csc2nc(=O)c3cccnc3n12 382819 LGZYRLUJRMFDNL-UHFFFAOYSA-N 217.253 1.613 0 40 BDAB biogenic CNC(=O)[C@H](C)Cn1cc(Br)cn1 32648370 YOIRCTYXRCKFPO-ZCFIWIBFSA-N 246.108 1.028 0 40 BDAB Cc1oc(-c2ccco2)nc1Cn1ccnn1 128026747 FPZJIGZLTDTXED-UHFFFAOYSA-N 230.227 1.883 0 40 BDAB O=C(O)c1ccc(OCCNC(=O)C2CC2)cc1 538585069 ANDVHBIHOXEEJK-UHFFFAOYSA-N 249.266 1.290 0 40 BDAB CN1CCC[C@@H](c2cnc(CCC(=O)O)cn2)C1 72344320 SDHFWRFLNWAFPI-SNVBAGLBSA-N 249.314 1.303 0 40 BDAB O=S1(=O)C[C@]2(N3CCCC3)CCCC[C@H]21 31672285 RLYYJMGLABZEAL-GHMZBOCLSA-N 229.345 1.192 0 40 BDAB CN(c1cnc2ccccc2n1)[C@@H]1CCC[C@H]1O 286255833 GHIISFUHEUKMJB-CHWSQXEVSA-N 243.310 1.979 0 40 BDAB Fc1cccc(Cl)c1CN[C@@H]1CCNC1 72203636 SNHJZBXNVVOLQN-MRVPVSSYSA-N 228.698 1.931 0 40 BDAB CC(C)Cc1noc(CN2CCOC[C@@H]2C)n1 44914248 ZGXWDECGIBJAPL-JTQLQIEISA-N 239.319 1.489 0 40 BDAB c1coc(CN2CCN[C@H]3CCCC[C@@H]32)c1 225711659 IEYUBRTWVMCPLT-STQMWFEESA-N 220.316 1.996 0 40 BDAB Brc1cnccc1O[C@@H]1CCNC1 159985960 FECVUASOMYGYRS-SSDOTTSWSA-N 243.104 1.585 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCCC2)C1 43304308 PPTRFPMRCBHLQQ-JHJVBQTASA-N 238.375 1.975 0 40 BDAB O=c1[nH]c2c(Cl)ncnc2n1C1CC1 85343105 FGXKVEOWSNZOSO-UHFFFAOYSA-N 210.624 1.108 0 40 BDAB C/C=C(/C)C(=O)N(C)C1CCC(N)CC1 195543016 ZBVJZEJMQVKKBM-WTKPLQERSA-N 210.321 1.681 0 40 BDAB CNCc1nc(-c2ccc3c(c2)OCO3)no1 45894460 PGTBXOUAWJYEAS-UHFFFAOYSA-N 233.227 1.185 0 40 BDAB COC[C@@H]1CN(Cc2cncs2)C[C@H](C)O1 225493682 SCFXSQIDWXEZRK-UWVGGRQHSA-N 242.344 1.379 0 40 BDAB O=C(NCCC1CC1)[C@H]1Cc2ccccc2CN1 88456287 IXOXMRPIYWDXES-CQSZACIVSA-N 244.338 1.617 0 40 BDAB O=C(c1ccon1)N1C[C@H]2CCCC[C@@H]2C1 89885158 KDLABIXQMNWXMB-NXEZZACHSA-N 220.272 1.937 0 40 BDAB CCOCCOc1csc(C(=O)OC)c1 96511055 DYOOWRSDUSCECX-UHFFFAOYSA-N 230.285 1.950 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccncn3)CC[C@@H]2O1 96045921 RMIKODYOJFXKCI-NHCYSSNCSA-N 247.298 1.116 0 40 BDAB Cc1nnnn1Cc1cc(F)cc2cccnc12 96467736 RVOKPTPBKVOBCZ-UHFFFAOYSA-N 243.245 1.717 0 40 BDAB CC1=C[C@H](O)Nc2nc3ccccc3n21 96372329 DVUJWYXJPMBNLZ-JTQLQIEISA-N 201.229 1.641 0 40 BDAB CCCNC(=O)c1ccc2cncn2c1C 95465110 HVGIETPQRCMMFS-UHFFFAOYSA-N 217.272 1.783 0 40 BDAB Nc1[nH]nc(C2CC2)c1I 95098680 ZHGWVNMPNILEMD-UHFFFAOYSA-N 249.055 1.474 0 40 BDAB Cc1cnn(C)c1CNc1cnn(C)c1 256051252 IKNPECJXTCQYOD-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCCn1nccc1CNc1c(C)cnn1C 256051958 LGTDWSOMHDQGSF-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB C[C@H](Oc1cccc2n[nH]cc12)C(=O)O 585662133 HXQCHHAIYXNJBF-LURJTMIESA-N 206.201 1.415 0 40 BDAB Cc1ccc(OC[C@@]2(O)CCNC2)cc1 585268885 CRENZRQMMBANBX-GFCCVEGCSA-N 207.273 1.098 0 40 BDAB CCOC(=O)c1ncn(-c2ccccc2F)c1N 44589752 FPIXXKCILPJOBT-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB in-vitro CCc1noc(CS(=O)(=O)CC=C(C)C)n1 44979373 FGOPUSDYAAIINI-UHFFFAOYSA-N 244.316 1.513 0 40 BDAB Cc1cccc(OCCS[C@@H](C)C(N)=O)c1 48674992 BACXPAZOECKXBZ-JTQLQIEISA-N 239.340 1.981 0 40 BDAB CC(=O)Nc1nccn1Cc1ccccc1 48736208 ALEUMYRBIUTWAQ-UHFFFAOYSA-N 215.256 1.890 0 40 BDAB CC1(C)CN(C(=O)c2ccco2)CCO1 40514220 LLCJEZHWWPUTAI-UHFFFAOYSA-N 209.245 1.531 0 40 BDAB COC(=O)N1CCC2(CCNCC2)CC1 95937849 LGVWUDVZXPVUMU-UHFFFAOYSA-N 212.293 1.218 0 40 BDAB CC(=O)OCC(=O)c1ccc(Cl)cn1 96300503 NPKWFKKOYZOHGN-UHFFFAOYSA-N 213.620 1.481 0 40 BDAB in-vitro Cc1cccc(C)c1OC[C@H](O)CN(C)C 5883946 XZCXFOIIDDPGMK-GFCCVEGCSA-N 223.316 1.605 0 40 BDAB Cc1n[nH]cc1CNCc1ccc2c(c1)OCO2 37878782 FCTITDKRRBGILS-UHFFFAOYSA-N 245.282 1.737 0 40 BDAB COC(=O)C1(CN[C@H]2CCOC2)CCCCC1 97373163 CNPFYCPWEZANNQ-NSHDSACASA-N 241.331 1.488 0 40 BDAB CC[C@@H](C)NC(=O)N1C[C@@H](C)O[C@H](C)C1 35828042 JOKBCVQIMJGPND-OPRDCNLKSA-N 214.309 1.604 0 40 BDAB Cc1nccc(OC2CN(CC(F)(F)F)C2)n1 1889059855 YSRMWCHQGFTTPW-UHFFFAOYSA-N 247.220 1.410 0 40 BDAB Cc1nccn1CC1CN(c2cnccn2)C1 1889081471 BZEGFUKVEVRELC-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB Cc1ccc(CNC[C@H]2CCCO2)n1C 226018938 AMWILLIDXZFEEK-GFCCVEGCSA-N 208.305 1.602 0 40 BDAB O=Cc1ccccc1OCC1OCCO1 15041963 POZGDWZGRFXBAP-UHFFFAOYSA-N 208.213 1.251 0 40 BDAB COC(=O)[C@H](C)n1c(C)cc(C=O)c1C 20447552 VRGMKZNTDCUGDF-VIFPVBQESA-N 209.245 1.651 0 40 BDAB O=C1Cc2c(Cl)cc(Br)nc2N1 575441067 SJZCIBXBXANRFG-UHFFFAOYSA-N 247.479 1.992 0 40 BDAB CCC[C@@H](NC(=O)[C@@H]1C[C@@H]1C1CC1)C(=O)O 134404812 COYXTDZYVGDKHY-OPRDCNLKSA-N 225.288 1.402 0 40 BDAB CC1(C)O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H]2O1 5415372 NKZDPBSWYPINNF-BGZDPUMWSA-N 230.260 1.014 0 40 BDAB C/C(=C\Cn1ccccc1=O)CCC(=O)O 17003090 WCVFUOBXTPIIQR-JXMROGBWSA-N 221.256 1.659 0 40 BDAB Sc1nnc(COc2ccccc2)[nH]1 17957859 RDUDDGORNKMCCT-UHFFFAOYSA-N 207.258 1.672 0 40 BDAB Cc1cc(O)nc(SC(=O)c2cnccn2)n1 18164831 CPQNRUYSDKSAML-UHFFFAOYSA-N 248.267 1.213 0 40 BDAB C/C=C\C=C/C=C/C[n+]1cccc(C(N)=O)c1 5371923 XVFRZKBFPVRQFZ-MUVPYGFYSA-O 229.303 1.762 0 40 BDAB Cc1cnc(NC[C@H]2CCCO2)c(N)c1 36226368 KWVBGUXOSBONQM-SECBINFHSA-N 207.277 1.563 0 40 BDAB CN(C)c1ccnc(Nc2ccc(F)cn2)n1 1775985991 NMSPXQGBPQKYQC-UHFFFAOYSA-N 233.250 1.820 0 40 BDAB CC(C)C(=O)Nc1sccc1C(N)=O 4281510 OWXKBTVZFFLULH-UHFFFAOYSA-N 212.274 1.442 0 40 BDAB O=C1NC(=O)[C@@]2(CCSc3ccccc32)N1 22217689 GPXJCNBTUQIPOM-NSHDSACASA-N 234.280 1.217 0 40 BDAB C[C@@H]1C[C@@H](N(C)Cc2cccc(F)c2)C(=O)O1 40023623 NYACOOQHXRJWAZ-BXKDBHETSA-N 237.274 1.962 0 40 BDAB CCOC(=O)[C@@H](C(C)=O)C(=O)c1ccccc1 100038467 CMJWTVYVMCEPGG-NSHDSACASA-N 234.251 1.638 0 40 BDAB Cc1cc(C)cc(C(=O)N2CC[C@@H](CN)C2)c1 50245871 SRQBLXNWADZHQH-LBPRGKRZSA-N 232.327 1.724 0 40 BDAB O=C(O)c1ccc(NCCn2cccn2)cc1 50913259 XLKXEONXPQCBBY-UHFFFAOYSA-N 231.255 1.693 0 40 BDAB in-vitro O[C@H](CC(F)(F)F)O[C@@H](O)CC(F)(F)F 60325178 MBQFJCIIFZJMTG-ZXZARUISSA-N 242.115 1.545 0 40 BDAB CC(=O)N1CCN(c2ccc(C)cc2)CC1 1561654 ITTYVQYPYMAMMO-UHFFFAOYSA-N 218.300 1.664 0 40 BDAB Cn1cc(SCC(N)=O)c2ccccc21 4060519 BUKMGKBFWUVKTO-UHFFFAOYSA-N 220.297 1.756 0 40 BDAB O=C(c1cnccn1)N1CCc2sccc2C1 12215652 WJYZLYAAOBHJQP-UHFFFAOYSA-N 245.307 1.737 0 40 BDAB Cc1ccccc1COn1ccnc1C=O 1394267 SVMVKRCZQCMKBL-UHFFFAOYSA-N 216.240 1.633 0 40 BDAB O=C1O[C@@H]2c3ccccc3[C@@H]3CC(=O)[C@@H]2[C@@H]13 104079875 BYCOICCAZRCHAN-OHBODLIOSA-N 214.220 1.587 0 40 BDAB CCn1nccc1CNCc1ccco1 20351280 KDSBQMMMMKYZQE-UHFFFAOYSA-N 205.261 1.786 0 40 BDAB O=C(O)Cc1nc(C(F)(F)F)cs1 35739955 YYJWDFSNNBFGNT-UHFFFAOYSA-N 211.164 1.789 0 40 BDAB in-vitro C[C@H]1CN(Cc2cccc(C(=O)O)c2)CCCO1 61919351 GKDLVCOLNBPYSC-NSHDSACASA-N 249.310 1.996 0 40 BDAB OCCNCCNCc1ccccc1Cl 23468431 OOLPEYPEURTGEB-UHFFFAOYSA-N 228.723 1.012 0 40 BDAB CCNC(=O)c1sc(N2CCCC2)nc1N 45918617 KNVWEYITHXDGLG-UHFFFAOYSA-N 240.332 1.075 0 40 BDAB O=C(O)C[C@@H]1CCCCN1c1ccncc1 38027319 GSELDIATGSLFEN-NSHDSACASA-N 220.272 1.915 0 40 BDAB CC(=O)N[C@@H](C(=O)N1CCCCC1)C(C)C 13017831 QPNFTHHDNJCIPF-LLVKDONJSA-N 226.320 1.160 0 40 BDAB CC(=O)N[C@@H](CN1CCCC1=O)c1ccccc1 48953358 YHPQUEAWXDSPDF-ZDUSSCGKSA-N 246.310 1.486 0 40 BDAB COCCCNCc1cnc(Cl)s1 4042577 QYGYMOADXHJIFL-UHFFFAOYSA-N 220.725 1.923 0 40 BDAB CCn1cc(NC(=O)c2ccoc2)cn1 65477778 ILHOJKHFOLVBOJ-UHFFFAOYSA-N 205.217 1.748 0 40 BDAB Cc1noc(C)c1CN1CCCC[C@H]1C(N)=O 65462507 WSVATAJUTNZSCG-NSHDSACASA-N 237.303 1.131 0 40 BDAB CONC(=O)c1ccc2c(c1O)OC(C)(C)C2 69528570 HTFIPXMTGQMMGJ-UHFFFAOYSA-N 237.255 1.397 0 40 BDAB CC(C)N1CCN(C[C@H]2CCCCO2)CC1 69530652 KTTAGWJNVWAQSB-CYBMUJFWSA-N 226.364 1.582 0 40 BDAB COc1ccc(CN(C)[C@@H]2CCOC2=O)cc1 65517309 FOSPZKZTHOVYBG-GFCCVEGCSA-N 235.283 1.443 0 40 BDAB CCOc1ccccc1-n1nnnc1S 6489735 DNWZTFHOHNSPKH-UHFFFAOYSA-N 222.273 1.350 0 40 BDAB in-vitro Cc1ccc(CNC[C@H]2CN(C)CCO2)o1 65624877 PCRRAPRIBRPMAF-LBPRGKRZSA-N 224.304 1.008 0 40 BDAB CCn1c(C)c(C(C)=O)cc(C(=O)O)c1=O 22126507 YYRWUXDRTKQSJQ-UHFFFAOYSA-N 223.228 1.077 0 40 BDAB COc1ccc(C(=O)O)cc1NC(=O)C1CC1 6793878 AGWHQQIQUCPQFU-UHFFFAOYSA-N 235.239 1.742 0 40 BDAB C[C@@H](O)CNCc1cccc(Br)c1 5912740 OIQYVBMMDUVKPD-MRVPVSSYSA-N 244.132 1.920 0 40 BDAB CCNC(=O)NCc1c(C)cc(C)nc1OC 67359216 LNYKAULRYLMERU-UHFFFAOYSA-N 237.303 1.526 0 40 BDAB CN(Cc1nc[nH]n1)C(=O)C[C@H]1C=CCC1 70818907 KNCBEUNFFSVNNI-VIFPVBQESA-N 220.276 1.119 0 40 BDAB Cc1cnc(NC(=O)c2ccc(=O)[nH]c2)s1 16045241 XLADALPEOPHJAP-UHFFFAOYSA-N 235.268 1.392 0 40 BDAB CCOCCn1ccc2c(O)cccc2c1=O 26421362 PBFKBCQXQXFPOZ-UHFFFAOYSA-N 233.267 1.744 0 40 BDAB COC(=O)C1(NCc2ccc3c(c2)CCC3)CC1 97048523 VCIPEHGGRUEYID-UHFFFAOYSA-N 245.322 1.971 0 40 BDAB OCC1(Nc2nccc(C(F)(F)F)n2)CC1 84614900 PJKPZPFMWUXNFD-UHFFFAOYSA-N 233.193 1.432 0 40 BDAB CCCCCCN[C@@H](CC(=O)O)C(=O)O 22011319 PYDOKXUMDNRVSO-QMMMGPOBSA-N 217.265 1.084 0 40 BDAB O=C(N[C@@H](Cc1ccccc1)C1CC1)[C@@H]1CCO1 95444737 YNRJWHBUKLRECC-KBPBESRZSA-N 245.322 1.913 0 40 BDAB Cn1ccc2ccc(C(=O)N=c3[nH]cc[nH]3)cc21 79481265 FEPCZMBRHYRHCL-UHFFFAOYSA-N 240.266 1.576 0 40 BDAB COC[C@@H](C)N(C)C(=O)Cc1ccc(C)nc1 95954016 OQCHXYQUHXOLTC-LLVKDONJSA-N 236.315 1.426 0 40 BDAB CCS(=O)(=O)C[C@H](C)N[C@@H](C)c1ccco1 89637923 QUEMIDGVIGJMOF-UWVGGRQHSA-N 245.344 1.753 0 40 BDAB COc1cc(C)cc2c(N)c(C(=O)O)cnc12 64874656 OXXYMXFAENVHKK-UHFFFAOYSA-N 232.239 1.832 0 40 BDAB COc1ccc2c(c1)CC[C@]21COCCN1 306145562 IPJPYLAJSOBXOX-ZDUSSCGKSA-N 219.284 1.457 0 40 BDAB CCCC(=O)N1CC2(C1)OCC[C@@H]2COC 306128167 GSRALSZPSDEEOI-SNVBAGLBSA-N 227.304 1.050 0 40 BDAB CCOC(=O)CNC(=O)c1cc2ccccc2[nH]1 37564970 LIWMFSFWZCWURJ-UHFFFAOYSA-N 246.266 1.461 0 40 BDAB CC(C)(C)NC(=O)N[C@@H]1CSC1(C)C 307245395 VWKZISWKYOJKCK-SSDOTTSWSA-N 216.350 1.978 0 40 BDAB COc1cccc([C@H](CO)N(C)C)c1OC 70453271 ZNDPEDUPOZHMTK-JTQLQIEISA-N 225.288 1.299 0 40 BDAB CCN1CC[C@H](N(C)c2ncccn2)[C@H](C)C1 78332764 BGNHZYLVDSQUNJ-NEPJUHHUSA-N 234.347 1.643 0 40 BDAB COc1ccc(C(=O)CC(C)=O)c(OC)c1 3845153 AGKXFNIJKRGQMC-UHFFFAOYSA-N 222.240 1.866 0 40 BDAB biogenic,in-vitro O=C(CC[C@@H]1CCCOC1)Nc1cnns1 188697717 FGGCMKQHYNOWQL-QMMMGPOBSA-N 241.316 1.683 0 40 BDAB COCc1nc(C2CCCC2)cc(=O)[nH]1 72209942 XKHOLWGUMHXERZ-UHFFFAOYSA-N 208.261 1.574 0 40 BDAB CSCC[C@](C)(O)CNC(=O)C1CC1 75157376 NYHMTVGMUGTVBD-JTQLQIEISA-N 217.334 1.017 0 40 BDAB COC(=O)c1cc(N)c(F)c(Cl)c1 124883864 CJMAXUWQSZBVPY-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB CNC(=O)c1csc(-c2ccco2)n1 32753128 RDKVNADFMRVXBX-UHFFFAOYSA-N 208.242 1.763 0 40 BDAB CS(=O)(=O)N1CCC(c2ccncc2)CC1 72369572 RKJNSCACBFNRMH-UHFFFAOYSA-N 240.328 1.221 0 40 BDAB c1ccc(CCNCc2cc[nH]n2)nc1 36900044 XRXHWYAGFVDGLW-UHFFFAOYSA-N 202.261 1.137 0 40 BDAB COc1ccc(C)cc1CN[C@H](C)C(=O)O 35387074 ZQSAFJDIKCFWIW-SECBINFHSA-N 223.272 1.566 0 40 BDAB CCOc1cc(NC[C@@H]2CCCNC2)ncn1 79438813 HIVURTPCXFEQHL-SNVBAGLBSA-N 236.319 1.287 0 40 BDAB CNC(=O)c1snnc1-c1ccc(F)cc1 225776810 LBGJMVPSXZKDFF-UHFFFAOYSA-N 237.259 1.704 0 40 BDAB CCc1ncc(C2=NO[C@](C)(C(=O)O)C2)cn1 226081850 NYDLELXRBQZKMO-NSHDSACASA-N 235.243 1.007 0 40 BDAB CC[C@H](Oc1nn(C)c2ccccc12)C(=O)O 225770706 IVDLQLRZJWGFHL-JTQLQIEISA-N 234.255 1.815 0 40 BDAB CC(=O)N(C)C[C@H](O)COCc1ccccc1 81966101 LJVFJTHRRGDPNU-ZDUSSCGKSA-N 237.299 1.042 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1cccc(F)c1 84324154 ZOCDLVOHOQTAHI-KOLCDFICSA-N 210.204 1.613 0 40 BDAB O=C(c1cnc(C2CC2)nc1)N1CCCC1 222598374 BYZXRBAAAYMRNW-UHFFFAOYSA-N 217.272 1.590 0 40 BDAB C[C@@H](O)[C@@H]1CCN(CC2(O)CCCCC2)C1 95993816 YUTBNTZMHMSKGP-VXGBXAGGSA-N 227.348 1.384 0 40 BDAB Cc1nnc(N2CC[C@H]3C[C@H](C)O[C@@H]3C2)s1 96046038 PARANMSBBPXOAR-UJNFCWOMSA-N 239.344 1.850 0 40 BDAB O=C(O)[C@H]1CC(c2ccc(Cl)cc2)=NN1 141239168 QQOIUXZRZBSKCD-SECBINFHSA-N 224.647 1.491 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](O)C1 96125860 XTVWTTVLXSZYBZ-BDAKNGLRSA-N 215.293 1.672 0 40 BDAB COC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@@H]1c1ccco1 96473911 WSQIXTZIEXMPNB-HRDYMLBCSA-N 237.255 1.061 0 40 BDAB c1cc2n(n1)[C@@H](COCC1CCCC1)CNC2 247877703 OSMMVCALQPMDBD-CYBMUJFWSA-N 235.331 1.734 0 40 BDAB C[C@@H](CO)NC(=O)Nc1cccc2cccnc12 43529287 HUNVCKRFLGASBG-VIFPVBQESA-N 245.282 1.737 0 40 BDAB Cc1cn(Cc2cccnc2)c(CN)c(C)c1=O 725327989 CAMRECJPBQJRDS-UHFFFAOYSA-N 243.310 1.367 0 40 BDAB OC[C@@H]1CCn2nccc2CN1Cc1ccoc1 585096691 AIRFWXZKLGJDIR-ZDUSSCGKSA-N 247.298 1.243 0 40 BDAB CC(C)(O)c1ccn2c(C(=O)O)cnc2c1F 675082881 ZLNWPUCWYTYEIR-UHFFFAOYSA-N 238.218 1.399 0 40 BDAB CS(=O)(=O)Cc1c(Cl)cncc1Cl 864430964 GFYIFMZMFZFGCY-UHFFFAOYSA-N 240.111 1.933 0 40 BDAB O=C(NCc1cccnc1)C1CCOCC1 58332468 BTUNIENWNQNSFY-UHFFFAOYSA-N 220.272 1.124 0 40 BDAB CCNc1nn2c(=O)c3ccccc3nc2s1 65329960 RCZHEQVMQWHRQB-UHFFFAOYSA-N 246.295 1.736 0 40 BDAB c1ccc(N2CCO[C@H](c3ccncn3)C2)nc1 72381754 NZDYGURZAXUJCU-LBPRGKRZSA-N 242.282 1.450 0 40 BDAB NC(=O)[C@H]1CCCC[C@@H]1NCc1cccnc1 97113833 PAFZDPYUOHVBSR-RYUDHWBXSA-N 233.315 1.215 0 40 BDAB C[C@H](O)[C@@H]1CCCN(Cc2ccccn2)C1 91689067 FPRLPQVVPDEPBQ-NWDGAFQWSA-N 220.316 1.674 0 40 BDAB Cn1ccc(Br)c(F)c1=O 1857793277 IBLSAOWJZFEUPV-UHFFFAOYSA-N 206.014 1.287 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(CN)C1 103617905 UOJGCKCHNCCMSV-CABZTGNLSA-N 226.320 1.592 0 40 BDAB N[C@H](Cc1cccc2cc[nH]c12)C(=O)O 33994123 PQDAIODTDQJFBL-SECBINFHSA-N 204.229 1.122 0 40 BDAB CN1CC[C@H]([C@@H](O)c2ccccc2)C1=O 5519841 NYMNJRBWTIWHPP-MNOVXSKESA-N 205.257 1.198 0 40 BDAB O=c1[nH]c([C@H]2CCNC2)cc2ncccc12 19345436 XOVXBERVUMWZLU-QMMMGPOBSA-N 215.256 1.000 0 40 BDAB COc1ccc2ccc(C(=O)O)cc2n1 167303795 UUJCLULZZFVJER-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB COC(=O)/C=C/CCO[C@H]1CCCCO1 1559128 AIQMFMPCIXBZSF-SZHMKSFOSA-N 214.261 1.649 0 40 BDAB O=C1OCCOCCOC(=O)c2ccccc21 5934710 LZEGUDFMCKJMPX-UHFFFAOYSA-N 236.223 1.030 0 40 BDAB in-vitro Cn1nnc2c(NC3CCCCC3)ncnc21 17148891 VWBBLBYCYNZJKE-UHFFFAOYSA-N 232.291 1.503 0 40 BDAB Cc1cc(CNC(=O)Cc2c(C)n[nH]c2C)on1 19120413 ZWRUOAWMEUGGRN-UHFFFAOYSA-N 248.286 1.182 0 40 BDAB O=C([C@H]1CCCO1)N1CC[C@@H](OCC2CC2)C1 390830239 JQXPGCPPUULIOQ-VXGBXAGGSA-N 239.315 1.193 0 40 BDAB CC(=O)N1CC[C@@H](Oc2nc(C)cc(C)n2)C1 390829268 XXDHQEGFRUSRRT-LLVKDONJSA-N 235.287 1.093 0 40 BDAB COc1ncccc1CNC(=O)c1ccoc1 31321065 UASIGUPNQVNBKU-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB Cc1cc(C)cc(CS(=O)(=O)O)c1 5225835 QWMCSMSBKSULFE-UHFFFAOYSA-N 200.259 1.691 0 40 BDAB CN1CC[C@@H](Oc2ncccc2Cl)C1 585655005 QJGANOLASJKIRP-MRVPVSSYSA-N 212.680 1.818 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)N2CCOCC2)C1 30257 URLDSTLOSXGFNT-QWRGUYRKSA-N 226.320 1.417 0 40 BDAB O=C(CNCC1CC1)Nc1ccc(F)cc1 20037560 YUCIRVJGLGLCPH-UHFFFAOYSA-N 222.263 1.764 0 40 BDAB CC[C@H](C)[C@H](NC(=O)C1CCOCC1)C(=O)O 20250528 UTJUHHRJMDPXTL-WPRPVWTQSA-N 243.303 1.029 0 40 BDAB CCOC(=O)N1CCN(C(=O)C2CCC2)CC1 40459668 LUBJQKSGSOBCHG-UHFFFAOYSA-N 240.303 1.087 0 40 BDAB COC(=O)CSc1cc(C)nc(C)n1 40497084 FGWROCJEAHDVIA-UHFFFAOYSA-N 212.274 1.359 0 40 BDAB C[C@@H](NC(=O)Cc1cccs1)[C@H]1CCCO1 40508963 ZVXRENMKHPMRMH-MWLCHTKSSA-N 239.340 1.974 0 40 BDAB O=C(Nc1cccc(O)c1)N1CCOCC1 152084 SQVIPVJPCZNVQD-UHFFFAOYSA-N 222.244 1.256 0 40 BDAB CC1CCN(CC(=O)N2CCCCC2)CC1 32668148 MOINFYJKWQFADH-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB CC(C)CN(C)c1ccc(C(=O)O)cn1 37108985 QWAQJSRQHWLZCI-UHFFFAOYSA-N 208.261 1.872 0 40 BDAB in-vitro O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC1 32780918 IYARJZLCHNLJFD-UHFFFAOYSA-N 239.658 1.915 0 40 BDAB COC(=O)[C@@H]1CNc2ccc(F)cc2O1 75883454 KROUDPWXZOTQPF-VIFPVBQESA-N 211.192 1.172 0 40 BDAB COCCNCC(=O)N1[C@@H](C)CCC[C@H]1C 4969253 HLZQRKRMRYSUIX-PHIMTYICSA-N 228.336 1.012 0 40 BDAB CN1CC(=O)N(C)c2nc3ccccc3nc21 32923981 JDVSNNJXWNINQM-UHFFFAOYSA-N 228.255 1.042 0 40 BDAB Cc1cc(CN[C@H](C)[C@@H](C)n2cccn2)on1 84124346 LWFFXWTUTRDUGE-GHMZBOCLSA-N 234.303 1.919 0 40 BDAB COc1c(NC(=O)N[C@@H]2C[C@@H]2C)c(C)nn1C 97081524 JRWKZQAFVXVNHY-POYBYMJQSA-N 238.291 1.267 0 40 BDAB COC(=O)c1c(C)oc2c1C(=O)CCC2 22126456 JUAFLKLCHPSXKK-UHFFFAOYSA-N 208.213 1.894 0 40 BDAB Cc1nc(NC(=O)[C@H](C)CN)sc1C 54345218 LWLROEHCDCAIKJ-RXMQYKEDSA-N 213.306 1.293 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1CNC2 100025296 UHWAZPYFRBULMP-NXEZZACHSA-N 226.320 1.605 0 40 BDAB NNc1ccc(S(=O)(=O)C(F)(F)F)cc1 1255193 SIJLORWDYWCBPZ-UHFFFAOYSA-N 240.206 1.266 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)[C@H]2N 100615499 DGXZHHKGGSODLS-AYMMMOKOSA-N 212.293 1.201 0 40 BDAB NCc1ccc(CN2CCN3CCC[C@@H]3C2)cc1 22763319 UQNMTLIVIOFSQQ-OAHLLOKOSA-N 245.370 1.425 0 40 BDAB CC[C@H](C(=O)O)N(C)C(=O)c1ccsc1 44611670 ALKGOQWAQFGOEH-MRVPVSSYSA-N 227.285 1.683 0 40 BDAB COc1ccccc1-n1nc(C)cc1O 100072422 SZCYTLPATIGFOZ-UHFFFAOYSA-N 204.229 1.895 0 40 BDAB CCN(CC)CCn1c(=O)oc2ccccc21 2038260 WPVTWBXAFLMBDZ-UHFFFAOYSA-N 234.299 1.936 0 40 BDAB CCn1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cn1 27938366 DEJBFLDJNKXUNL-NXEZZACHSA-N 237.303 1.152 0 40 BDAB CCn1nccc1CNc1cnn(C)c1C 20351009 QCLCDJOJYNGPOM-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB O=C(N[C@@H]1CCc2nccn2C1)[C@@H]1CC=CCC1 97197807 PZPSVHPFVUEDFR-VXGBXAGGSA-N 245.326 1.670 0 40 BDAB COCC(=O)NCC1(N(C)C)CCCCCC1 48326206 KAAITKDFOPZMFT-UHFFFAOYSA-N 242.363 1.404 0 40 BDAB Cc1n[nH]cc1CNCC1(O)CCCCC1 82322697 ZMCRHRFRQNVDDS-UHFFFAOYSA-N 223.320 1.503 0 40 BDAB CC[C@H](N)C(=O)N(C)Cc1cccc(F)c1 36871496 BAKZKCUKMHYSSP-NSHDSACASA-N 224.279 1.521 0 40 BDAB CC(C)(C)CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12924121 WOWBTPBDUFOUMF-NSHDSACASA-N 247.360 1.116 0 40 BDAB CC[C@@H]1CN(CC(C)C)CCN1CCOC 69817479 OJGLILNDRKDKGE-CYBMUJFWSA-N 228.380 1.685 0 40 BDAB Cc1n[nH]cc1NC(=O)CSc1ccncc1 63341998 MAXIRXHWBORIJL-UHFFFAOYSA-N 248.311 1.844 0 40 BDAB COCc1n[nH]c(-c2ccc(OC)c(OC)c2)n1 62718937 OMRNRCVEQIIZBE-UHFFFAOYSA-N 249.270 1.635 0 40 BDAB Cc1cc(O)nc(CN2C[C@@H](C)C[C@H](C)C2)n1 8764064 LGGCXDXBASLRDT-UWVGGRQHSA-N 235.331 1.969 0 40 BDAB O=C1CCC(=O)N1c1cc(Cl)ccc1O 13857685 NBQIUMXADOQMQX-UHFFFAOYSA-N 225.631 1.699 0 40 BDAB COC(=O)c1ccccc1O[C@H]1C=C(C)C(=O)O1 4664652 FJAHBYKOAJAKRS-LLVKDONJSA-N 248.234 1.681 0 40 BDAB CC[C@H](NC(=O)N1CCC(CO)CC1)C(C)C 66368537 KJHLWRPXSQDSRA-LBPRGKRZSA-N 242.363 1.835 0 40 BDAB Cc1cc(C[C@H](C)N[C@H](C)c2cnn(C)c2)[nH]n1 90529446 HCVCJFSESCPAAG-GXSJLCMTSA-N 247.346 1.733 0 40 BDAB CC[C@](C)(N)c1nc(C(F)F)cc(=O)[nH]1 68577443 GLLLRSAYMJSXOM-VIFPVBQESA-N 217.219 1.291 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H]2O)C1 91304789 XVJZTDDYLWCINU-JOYOIKCWSA-N 227.304 1.768 0 40 BDAB in-vitro CC[C@@](C)(CO)Nc1ncc(Cl)cn1 95411579 MNYCYYHYOSXTKK-VIFPVBQESA-N 215.684 1.703 0 40 BDAB COC(=O)[C@H]1CNCc2[nH]c3ccccc3c21 21990083 YOOXDTWCCSMAOZ-VIFPVBQESA-N 230.267 1.528 0 40 BDAB COc1ccc(NN)cc1Br 39264200 POBRVGJRPSUDOA-UHFFFAOYSA-N 217.066 1.743 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n(C)n2)c(F)c1 408716186 JSSMWDPBHUENII-UHFFFAOYSA-N 248.261 1.702 0 40 BDAB CN1C(=O)S/C(=C\c2cccnc2)C1=O 32173484 KYABXUKESWXWIT-YVMONPNESA-N 220.253 1.748 0 40 BDAB O=C1NCCCCCCN[C@H]2CCC[C@H]12 521398692 BMWVYXFGEQCOFA-QWRGUYRKSA-N 210.321 1.435 0 40 BDAB Cn1cc(C(=O)Nc2ccc3c(c2)CCO3)cn1 30371945 BTMKVIBENRUHNN-UHFFFAOYSA-N 243.266 1.607 0 40 BDAB Cc1ccncc1NC(=O)[C@H]1CCCCO1 122511343 IGGXABKEQIZKOU-LLVKDONJSA-N 220.272 1.898 0 40 BDAB CCOC(=O)[C@H]1C[C@@]2(C)C(=O)CCCC[C@H]2N1 212415230 UDRXRHCGKHMGLZ-GIPNMCIBSA-N 239.315 1.429 0 40 BDAB O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCNCC1 38478386 UBUQVJPGLZRQIQ-OLZOCXBDSA-N 248.301 1.361 0 40 BDAB CCN(CC(=O)O)Cc1ccc(OC)cc1 32014423 IDZHWZOPXFDZME-UHFFFAOYSA-N 223.272 1.602 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@@H]2C(=O)O)c1 216590786 DQOSRTNSIPPSHV-RYUDHWBXSA-N 235.283 1.425 0 40 BDAB FC1(F)CCN(c2ncnc3n[nH]cc23)C1 678943524 BNIFRIIGVLFNIS-UHFFFAOYSA-N 225.202 1.198 0 40 BDAB N[C@H](C(=O)O)c1ccc(O)c2ccccc12 72196243 GZYSHBNHFYLPIK-NSHDSACASA-N 217.224 1.630 0 40 BDAB COCCN1CCC[C@H](c2ccccn2)C1 72381554 JGVCNWJMZAKSTH-LBPRGKRZSA-N 220.316 1.907 0 40 BDAB CCOc1ccc(Cl)c(C(=O)NC)n1 48928015 JWSNLAIJOXQNPD-UHFFFAOYSA-N 214.652 1.493 0 40 BDAB CNS(=O)(=O)c1cc(C)c(C)c(C)c1C 41105609 DEGDEFQBAQQZMZ-UHFFFAOYSA-N 227.329 1.828 0 40 BDAB COC(=O)[C@H](C)Oc1nn(C)c2ccc(N)cc12 225771476 UGSJVQHSRXMKBU-ZETCQYMHSA-N 249.270 1.096 0 40 BDAB CNC(=O)Cc1ccc(Br)cn1 145641022 DJLHXMHAMCKKFT-UHFFFAOYSA-N 229.077 1.133 0 40 BDAB CC[C@H]1CCN1C(=O)C1(CF)CCOCC1 335552232 AWMKGOTVHYIKJN-JTQLQIEISA-N 229.295 1.764 0 40 BDAB O=C(NC[C@@H]1CO1)c1ccccc1Cl 95096838 NYHCVFDBVQDBDI-SSDOTTSWSA-N 211.648 1.469 0 40 BDAB Cc1ccc([C@@H]2CN[C@@](C)(C(=O)O)C2)cc1 98209881 AWFOGQQJYNUROX-WCQYABFASA-N 219.284 1.915 0 40 BDAB Cc1cccc2ncc(CN(C)[C@@H]3CCOC3)n12 334464340 BNOHBEDGNBKXQW-GFCCVEGCSA-N 245.326 1.863 0 40 BDAB NCC(=O)N(C1CC1)C1Cc2ccccc2C1 95971105 QBTRQLLQUZNUSO-UHFFFAOYSA-N 230.311 1.104 0 40 BDAB COc1ccc(CO)c(Br)n1 95830230 PHUKRQGKFSLAQN-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB CN(C(=O)[C@H]1C[C@@H]1C1CC1)c1nncs1 334426241 YOIIZGLLOIXVJJ-SFYZADRCSA-N 223.301 1.547 0 40 BDAB O=C(C1CSC1)N1CCC[C@]2(C1)CC2(F)F 869161343 RZLVLWAFYMZPKI-SNVBAGLBSA-N 247.310 1.997 0 40 BDAB COCCNC(=O)Nc1ccc(F)c(F)c1 36179579 KBVQMYMIVQZUOL-UHFFFAOYSA-N 230.214 1.733 0 40 BDAB CN(C)C(=O)C(F)(F)Br 95917748 BMQYXKWACJEHJZ-UHFFFAOYSA-N 201.998 1.062 0 40 BDAB C[C@H](CO)SCC(=O)N1CCCCCC1 96430351 ZYFMNBBBSTVJOP-SNVBAGLBSA-N 231.361 1.503 0 40 BDAB C[C@H]1CSCCCN1C(=O)Cc1cnc[nH]1 1333569801 WQLKSTCOCZDFFO-VIFPVBQESA-N 239.344 1.306 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2c1cc(C2CC2)ncn1 641303879 AWXBZGKQEZIQIW-FOSCPWQOSA-N 245.326 1.846 0 40 BDAB Nc1noc2cccc(OC[C@H]3CCCO3)c12 40449384 CUKLACNLBIOXSF-MRVPVSSYSA-N 234.255 1.968 0 40 BDAB COc1cc(-c2cc(N)n[nH]2)ccc1C 19474546 UGIRMBCIVTZZIS-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1C[C@]12CCNC2 687732459 SZZMSINCIVNPDN-CABZTGNLSA-N 226.320 1.511 0 40 BDAB Nc1cccc(N[C@@H]2CCC[C@@H](O)C2)c1 694577885 PZXUJQOYJONGAX-VXGBXAGGSA-N 206.289 1.984 0 40 BDAB CCOC(=O)[C@H]1Cc2ccccc2OC1=O 5707378 IYVVKNDTHNYAPU-SECBINFHSA-N 220.224 1.327 0 40 BDAB CCO/C=C1\N=C(c2cccs2)OC1=O 12477261 JAZRPUFQCNARDO-SREVYHEPSA-N 223.253 1.929 0 40 BDAB C[C@@H]1CN(c2ncccc2Cl)CCN1 16697467 ZIHUFGHPYQTYIP-MRVPVSSYSA-N 211.696 1.533 0 40 BDAB CCCN1CCN(C[C@@H]2CCCCN2)CC1 19511010 KIAOEGAODJCSGQ-ZDUSSCGKSA-N 225.380 1.156 0 40 BDAB NS(=O)(=O)/C=C(\Cl)c1ccccc1 1567387 CXUOPMDJULJFQA-VURMDHGXSA-N 217.677 1.512 0 40 BDAB CC(C)(C)[Si](C)(C)OC[C@H]1N[C@H]1C=O 201950483 GCCSVXGGNFVGLL-DTWKUNHWSA-N 215.369 1.548 0 40 BDAB CCCNC(=O)c1cc(N)ccc1OC 20155993 CYGUREILHOSJBZ-UHFFFAOYSA-N 208.261 1.417 0 40 BDAB Nc1nnc(Cc2nc3ccccc3[nH]2)s1 40033 WMHQVPUNYAHVMT-UHFFFAOYSA-N 231.284 1.587 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ccc[n+](C)c1 174817 ZKXLGJXFNSDYJD-ZDUSSCGKSA-N 219.308 1.585 0 40 BDAB biogenic N[C@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O 13386790 NRTHKYABOMUPSC-MRVPVSSYSA-N 238.674 1.776 0 40 BDAB endogenous,in-man CO[C@@H](C(=O)N1CC[C@H](CN)C1)c1ccccc1 50438121 AXYSJDJPWBQTDT-DGCLKSJQSA-N 248.326 1.181 0 40 BDAB CC[C@H](C)C(=O)NCC(C)(C)N1CCOCC1 40489194 QYGVKVNEAMIUDF-NSHDSACASA-N 242.363 1.260 0 40 BDAB CNCC(=O)Nc1c(F)cccc1F 20302303 HYKKJBPXLSQMHZ-UHFFFAOYSA-N 200.188 1.123 0 40 BDAB Cc1n[nH]cc1CN[C@H](C)[C@H]1CCCO1 36901701 PLJXSSQMGLEBJH-MWLCHTKSSA-N 209.293 1.375 0 40 BDAB C[C@@H]1CCCC[C@@H]1OCCN1CCOCC1 46037515 WOLFTVOMQSFXSD-OLZOCXBDSA-N 227.348 1.914 0 40 BDAB Cc1ccc(C[C@@H](CC(=O)O)C(=O)O)cc1 249048 CBRJMHNWUUTCDW-JTQLQIEISA-N 222.240 1.713 0 40 BDAB Nc1nc(Cl)cc(N[C@@H]2CCCC[C@H]2O)n1 60342775 CBPUKEUJXGUPQL-RNFRBKRXSA-N 242.710 1.428 0 40 BDAB O=C(Cc1ccccc1)O/C=C1/CCOC1=O 1729986 SRIBNEDVUNLZOC-LUAWRHEFSA-N 232.235 1.603 0 40 BDAB CC(=O)OC12C[C@@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2 100072024 CWYSSFRCRALTAK-ITSCGTHASA-N 238.283 1.973 0 40 BDAB Cc1ccc(O[C@H]2C[C@@H]3CNCCN3C2)cc1 107243942 HBGDTJGRCMSULY-OCCSQVGLSA-N 232.327 1.420 0 40 BDAB Cc1ccoc1C(=O)N[C@@H](C(=O)O)C(C)C 22142344 UXLPMTCDQPTTJG-MRVPVSSYSA-N 225.244 1.427 0 40 BDAB CC(C)CCN1C[C@@H]2CN[C@@H](C)[C@H](C2)C1 103710959 ASNWQCZZCXAZLN-RWMBFGLXSA-N 210.365 1.962 0 40 BDAB CNC(=O)c1c(C(F)(F)F)nn(C)c1Cl 3128543 IZZJVBOXFPDBKI-UHFFFAOYSA-N 241.600 1.452 0 40 BDAB CCOC(=O)C1=C(O)C(=O)N[C@@H]1c1ccccc1 104237194 HXMLALCCPLEDOL-SNVBAGLBSA-N 247.250 1.233 0 40 BDAB O=C(O[C@H]1CCOC1=O)c1ccccc1 3244854 RAFUEMWOQLTHBM-VIFPVBQESA-N 206.197 1.159 0 40 BDAB O=C(COC(=O)C1CC1)NCCc1ccccc1 3246608 ULPCUNFUPNUEAJ-UHFFFAOYSA-N 247.294 1.299 0 40 BDAB CC(C)N(C)[C@H]1CCCC[C@H]1NCCO 101676555 BKJJZGNQAKTVIZ-NEPJUHHUSA-N 214.353 1.220 0 40 BDAB CCc1nsc(N[C@H]2C[C@H]3CC[C@H]2O3)n1 107518580 MGMMAXVMOCQDBQ-GJMOJQLCSA-N 225.317 1.832 0 40 BDAB CC(C)(C)N(CC(N)=O)[C@H]1C=CCCC1 177838913 HIZKGMSYVDDZTI-JTQLQIEISA-N 210.321 1.681 0 40 BDAB Brc1cnc2c(c1)CCO2 76637924 KFVCLLUUBXHOFJ-UHFFFAOYSA-N 200.035 1.779 0 40 BDAB in-vitro CC(C)C[C@@]1(c2ccccc2)NC(=O)NC1=O 2047090 SYVOCCKCQWJPAH-ZDUSSCGKSA-N 232.283 1.767 0 40 BDAB in-vitro Cc1ccnc(N2CCC[C@H]2c2noc(C)n2)n1 84250919 MSLDTPMPRANQBR-JTQLQIEISA-N 245.286 1.818 0 40 BDAB O=C(CCc1ccco1)OCC(=O)c1ccc[nH]1 24662010 NKNGKAXFUYTCMT-UHFFFAOYSA-N 247.250 1.966 0 40 BDAB O=C(COCC1CC1)Nc1nnc2ccccn12 58356598 OQUYMPWSKDPAAI-UHFFFAOYSA-N 246.270 1.094 0 40 BDAB O=C(Nc1ccc(F)c(F)c1)C1=COCCO1 12848138 NIKXAIATNADLKO-UHFFFAOYSA-N 241.193 1.792 0 40 BDAB CCOC(=O)c1ccc(OC2CNC2)cc1 2548669 IHMHYTPAUVSGQA-UHFFFAOYSA-N 221.256 1.214 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@H](C)C2)cc1 12926431 UROGJIVPUXSIOC-LLVKDONJSA-N 219.284 1.856 0 40 BDAB COCC(=O)Nc1ccc2c(C)cc(=O)oc2c1 13011753 XSGTVBGTLXNVIG-UHFFFAOYSA-N 247.250 1.686 0 40 BDAB COc1coc(C(=O)NCc2ccco2)cc1=O 38516568 PZBUNWGDFYJJKT-UHFFFAOYSA-N 249.222 1.171 0 40 BDAB O=C(O)c1ccc2[nH]c(CCCO)nc2c1 4243820 DRRLWQSRZYWEAF-UHFFFAOYSA-N 220.228 1.186 0 40 BDAB in-vitro CC(C)CC(=O)N1CCc2[nH]cnc2C1 65164066 KYZGFHANKACSSK-UHFFFAOYSA-N 207.277 1.341 0 40 BDAB NC(=O)Nc1cccc(OCC(F)F)n1 97143269 KQYMDVMBMNLKAM-UHFFFAOYSA-N 217.175 1.216 0 40 BDAB CCNC(=O)COc1cccc(C(C)=O)c1 19479298 SJLBSNNOVGVZFV-UHFFFAOYSA-N 221.256 1.404 0 40 BDAB COc1ccccc1CO[C@@H]1CCCNC1 14631578 SBSYXEBFPMSEJI-GFCCVEGCSA-N 221.300 1.964 0 40 BDAB in-vitro COC(=O)N1CCC(NCC(C)(C)C)CC1 66989547 IFTNRTGFWJEVNN-UHFFFAOYSA-N 228.336 1.853 0 40 BDAB C[C@]1(C(=O)NC2CCCC2)CCCNC1 19686442 RQNBZRVWKKNHGV-LBPRGKRZSA-N 210.321 1.435 0 40 BDAB CC(=O)c1[nH]c(=O)n(-c2cccnc2)c1C 96336960 CYTYRZIKFZTTBS-UHFFFAOYSA-N 217.228 1.072 0 40 BDAB O=C(NCCCn1ccnc1)c1ccccn1 16044738 DFCPELYQRDIWOT-UHFFFAOYSA-N 230.271 1.098 0 40 BDAB NC(=O)c1ccc(N2CC[C@H]3CCCC[C@@H]32)nn1 80972701 UOJRLAPGGDVPHT-KOLCDFICSA-N 246.314 1.344 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccc(Cl)nc1 80912126 GKYUPTJHJCQMNY-SSDOTTSWSA-N 227.695 1.041 0 40 BDAB OC1CCN(c2ncnc3sccc23)CC1 8064040 CKZKDUMVKHYMSG-UHFFFAOYSA-N 235.312 1.652 0 40 BDAB CCOc1ccc([C@H]2CCCN2CC(N)=O)cc1 9314733 AEUUUYWDJZBOKW-CYBMUJFWSA-N 248.326 1.708 0 40 BDAB CCN(CC(=O)O)Cc1cccc(C)c1 32011675 ZVRBULJCPVBHGL-UHFFFAOYSA-N 207.273 1.902 0 40 BDAB O=C(O)Cn1cnc(-c2ccccc2)n1 71508549 WXHAAPOMKCDXFA-UHFFFAOYSA-N 203.201 1.030 0 40 BDAB in-vitro C[C@H](O)CCN(C)c1nc2ccccc2c(=O)[nH]1 78417540 ZKRMIIKTRPOGDL-VIFPVBQESA-N 247.298 1.130 0 40 BDAB Cc1cc(CN2CCCSCC2)no1 95975829 JSDWXPSKDZDDCF-UHFFFAOYSA-N 212.318 1.922 0 40 BDAB CN1CCO[C@H]([C@H](N)c2ccc(Cl)cc2)C1 85796663 RHYYQGWSIACSKC-NWDGAFQWSA-N 240.734 1.670 0 40 BDAB in-vitro OCCN(Cc1noc2c1CCCC2)C1CC1 75134558 MSMUIZPQZVUODN-UHFFFAOYSA-N 236.315 1.510 0 40 BDAB FCCn1ccc(COCC(F)(F)F)n1 408716495 NPTDYWQBMISWTM-UHFFFAOYSA-N 226.173 1.932 0 40 BDAB c1csc(N2CCC3(CCNCC3)C2)n1 67883909 QQDXTDZAKBGBSK-UHFFFAOYSA-N 223.345 1.723 0 40 BDAB Cc1nn(C)c2c(N3CCC[C@H](C)C3)ncnc12 32649829 WTAGKRRFYCTPIB-VIFPVBQESA-N 245.330 1.908 0 40 BDAB O=C(O)Cc1n[nH]c2c(Cl)cccc12 35569846 VYCCKYGSHUNHAL-UHFFFAOYSA-N 210.620 1.843 0 40 BDAB COc1ccc(C)cc1CN[C@@H](C)C(=O)O 35387072 ZQSAFJDIKCFWIW-VIFPVBQESA-N 223.272 1.566 0 40 BDAB Cn1cc(C(=O)Nc2ccccc2F)cn1 74716974 UVRXRVCWGQVEOD-UHFFFAOYSA-N 219.219 1.812 0 40 BDAB CN1CCC(c2cccc(CCC(=O)O)n2)CC1 72344309 YRTYMVAZDUSDRA-UHFFFAOYSA-N 248.326 1.908 0 40 BDAB CCOCCOc1ccccc1CNCCN 72226465 NFPBIFPEQUZWQX-UHFFFAOYSA-N 238.331 1.150 0 40 BDAB O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2 36405273 LZYYFDYOHLYQSZ-DAFODLJHSA-N 218.212 1.064 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](N)C[C@H]21 76675030 SIDLVNZIPCOTFU-OPRDCNLKSA-N 226.320 1.733 0 40 BDAB Nc1ccccc1N1C(=O)[C@H]2CCCN2C1=O 217338855 CCUQKLIDSNLHHZ-SNVBAGLBSA-N 231.255 1.200 0 40 BDAB c1ccc2c(c1)ccn2CCN1CCOCC1 39236229 JKBSHWYEEAPKIN-UHFFFAOYSA-N 230.311 1.974 0 40 BDAB COc1cccc(CC(=O)N2CCO[C@H](C)C2)c1 32865154 GATNUVRFLMGOSL-LLVKDONJSA-N 249.310 1.485 0 40 BDAB CNC(=O)c1cc(C)nc(N2CCCCC2)n1 72241027 JKSMFNBQSWTAOE-UHFFFAOYSA-N 234.303 1.135 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccccc1Cl 37180599 HMCMDNJIUGNUCZ-SNVBAGLBSA-N 213.664 1.859 0 40 BDAB CNC(=O)c1cccc([C@H]2CCCN2C(C)=O)n1 72355746 KMTPRIFIBDKLLK-GFCCVEGCSA-N 247.298 1.125 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)[C@H]1C2 40435236 PABFVGKPNHVSCG-DJLDLDEBSA-N 213.277 1.377 0 40 BDAB COC(=O)c1ccc(-n2cnnc2)c(C)c1 70461746 RLFIPWJUUPRBAJ-UHFFFAOYSA-N 217.228 1.362 0 40 BDAB C[C@H]1CN(C(=O)COc2ccccc2)CCO1 40635375 BCGDOZFBHOUUCR-NSHDSACASA-N 235.283 1.313 0 40 BDAB CCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC 225211881 ZHCHPQFOVJMXJS-LLVKDONJSA-N 248.326 1.560 0 40 BDAB Cc1cc(C)nc(Nc2ccccc2C(N)=O)n1 225916823 QWPAJMVPDNVMOI-UHFFFAOYSA-N 242.282 1.936 0 40 BDAB FC(F)(F)CN1CCN[C@@H]2CCC[C@@H]21 225717242 UMQQIUAWJQDGNR-SFYZADRCSA-N 208.227 1.375 0 40 BDAB COCCNC(=O)c1conc1-c1ccccc1 225870598 FGLBVJSNEQSHJL-UHFFFAOYSA-N 246.266 1.718 0 40 BDAB O=Cc1ccc(OCC(=O)O)c2ncccc12 225394658 BVTJBYLZGCMJAA-UHFFFAOYSA-N 231.207 1.511 0 40 BDAB COC(=O)/C=C\[C@H](N)Cc1ccccc1 91365982 GIBLLUQATZGTAM-TVRMLOFPSA-N 205.257 1.286 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@H](C2CC2)C1 95642329 HHEGEBMPXPIGCR-JTQLQIEISA-N 226.320 1.605 0 40 BDAB CCOC(=O)c1[nH]c(CC)nc1C(C)=O 238296182 XXKGJJIPJXFBBU-UHFFFAOYSA-N 210.233 1.351 0 40 BDAB Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccco1)CC(=O)O2 95473594 AFYYKQZLQYJWFD-MRVPVSSYSA-N 245.234 1.717 0 40 BDAB CCn1ccc(-c2csc(CN)n2)n1 96528246 ODVORDOMKSHDIC-UHFFFAOYSA-N 208.290 1.485 0 40 BDAB NC[C@H]1C[C@H]1CN1CCc2ccccc2C1 96509401 BNOXARHBBQKXRU-KGLIPLIRSA-N 216.328 1.640 0 40 BDAB C[C@H](CO)NC(=O)c1ccc(F)c(F)c1 31870333 NFGTXHZLJMUPDC-ZCFIWIBFSA-N 215.199 1.075 0 40 BDAB CCOC(=O)c1cnc2cnccc2c1 45028252 NZKOQKBFFCBTDU-UHFFFAOYSA-N 202.213 1.807 0 40 BDAB CC(C)N1CCN(c2ncc(Cl)cn2)CC1 253470908 AELBKUMTXKDLKM-UHFFFAOYSA-N 240.738 1.660 0 40 BDAB Cc1c(CNc2ccn(C(F)F)n2)cnn1C 256051796 KNJGZOIYXTWUGI-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB CCOC(=O)c1cn(CCC(C)C)nn1 132263550 OKXNPZNEYHAANK-UHFFFAOYSA-N 211.265 1.501 0 40 BDAB CC(C)C[C@@H](CO)N[C@@H]1CCCSC1 61589022 AWMFTCXRALPUQR-MNOVXSKESA-N 217.378 1.879 0 40 BDAB C[C@H]1CN(CC(=O)Nc2ccccc2)C[C@@H](C)O1 14194900 VBCPUBPXAKQFMO-TXEJJXNPSA-N 248.326 1.734 0 40 BDAB O=C(O)CCCNC(=O)[C@H]1COc2ccccc21 70390063 MGHSAVWWPAQIAX-JTQLQIEISA-N 249.266 1.144 0 40 BDAB CC(=O)NCC12CC(C(F)(F)F)(C1)C2 952985051 QJFYAXYLMKDMJO-UHFFFAOYSA-N 207.195 1.855 0 40 BDAB Oc1cc(CN2CCC[C@@H](CF)C2)ccn1 880237270 AKYWNNUHQDGFTL-NSHDSACASA-N 224.279 1.969 0 40 BDAB CC1(C)C[C@H](NCC2OCCO2)C(C)(C)O1 97103348 MSTCMGOPTLDIDS-VIFPVBQESA-N 229.320 1.295 0 40 BDAB C[C@H]1CCN(Cc2ncc[nH]2)C[C@@H]1n1ccnc1 96489085 LPXMLZIBENDAJC-RYUDHWBXSA-N 245.330 1.689 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](N)CC1 150287300 GDUXFJMJXLLJPW-DTWKUNHWSA-N 212.293 1.557 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]12CC[C@@H](O)C2 606301733 ZQWKNWNFAFHAMT-BXKDBHETSA-N 227.304 1.911 0 40 BDAB CC(=O)Nc1ccc(N2CCCC2=O)cc1 5439835 FCZPGVYOVUYUED-UHFFFAOYSA-N 218.256 1.772 0 40 BDAB CC(C)(C)C(=O)N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1 244998744 KRNHIFQKLOHWOX-OUAUKWLOSA-N 241.331 1.485 0 40 BDAB CCOC(=O)/C(=C/c1ccccc1)C(=O)O 1628955 BHKULYKFSYZBQR-CSKARUKUSA-N 220.224 1.718 0 40 BDAB C[C@@H]1C/C(=C/c2ccc(N)cc2)C(=O)O1 1653835 QQKQYJFHHSTKSW-FBHKUJJOSA-N 203.241 1.988 0 40 BDAB CNC(=O)c1c(C)nn(Cc2ccccc2)c1C 5424284 OORRHUUMKZKZSJ-UHFFFAOYSA-N 243.310 1.908 0 40 BDAB CNC(=O)Cn1cc(C=O)c2ccccc21 8702179 DNQLMPWRANEVOT-UHFFFAOYSA-N 216.240 1.200 0 40 BDAB O=C(NCCOc1ccccc1)C1CC1 23142280 BNGCVKMWNFRFOZ-UHFFFAOYSA-N 205.257 1.592 0 40 BDAB CN(C)C(=O)CCc1nc(-c2ccccc2)no1 33749581 XGUATTSZCLLTMB-UHFFFAOYSA-N 245.282 1.757 0 40 BDAB Cc1cnc(C(=O)N2CCC[C@H](CF)C2)cn1 881591518 RRULFBQHUDWTBJ-SNVBAGLBSA-N 237.278 1.607 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)nn2)cc1F 20216572 LPPVXVYMMWNAPG-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1 40495111 AFISCLUAPGDWAC-UHFFFAOYSA-N 236.271 1.556 0 40 BDAB in-vitro CCCNC(=O)c1ccc(N(C)C)cc1 40460000 CHTPCQLRJANYLF-UHFFFAOYSA-N 206.289 1.892 0 40 BDAB CCOc1ccc(C[C@@H]2CC(=O)NC2=O)cc1 100670438 FPKADIYIRHKMRZ-SNVBAGLBSA-N 233.267 1.291 0 40 BDAB CCC(=O)CNS(=O)(=O)c1ccc(C)cc1 32192305 KBYGTLUJKWIHPC-UHFFFAOYSA-N 241.312 1.252 0 40 BDAB Cc1cc(F)ccc1NC(=O)Cn1cccn1 32492626 ZNFHYRLSYNNDNW-UHFFFAOYSA-N 233.246 1.969 0 40 BDAB COC(=O)CNC(=O)Nc1cccc(Cl)c1 32500549 SXFFLCNYDUZYLN-UHFFFAOYSA-N 242.662 1.635 0 40 BDAB in-vitro Cc1ccc(N(C)C)cc1S(=O)(=O)O 1595029 HHBOVBRUGBTERV-UHFFFAOYSA-N 215.274 1.308 0 40 BDAB CS(=O)(=O)Oc1ccc(Cl)cn1 1702836 HGQKBEJHOTVBBK-UHFFFAOYSA-N 207.638 1.073 0 40 BDAB Cc1csc(CNC(=O)c2ccco2)n1 21482244 AFIJDGNOXYXSMM-UHFFFAOYSA-N 222.269 1.975 0 40 BDAB CCCC[C@@H](C(=O)OCC)[C@@H](O)[C@@H]1CCCO1 4804123 NCRNKXMBNLCNJF-GRYCIOLGSA-N 244.331 1.896 0 40 BDAB CC[C@@H](C)NC[C@H](O)COc1ccccc1 6440082 KPWWZNXTPVTMJE-NEPJUHHUSA-N 223.316 1.814 0 40 BDAB CN(CCCC[C@H](O)c1cccnc1)N=O 6712423 MHWBZHPAMNCSHJ-NSHDSACASA-N 223.276 1.899 0 40 BDAB in-vitro COc1ccccc1NC(=O)CSCCO 7198300 JBQBFUQNFNMKQA-UHFFFAOYSA-N 241.312 1.359 0 40 BDAB Cc1cc(O[C@H]2CCN(C)C2=O)ccc1N 70582640 CEMVCEDCNFHYKG-NSHDSACASA-N 220.272 1.187 0 40 BDAB in-vitro O=C(O)CC[C@@]12CCCC[C@@]1(O)OC(=O)CC2 518857 IIYRECQWHLPTMB-VXGBXAGGSA-N 242.271 1.437 0 40 BDAB biogenic COC(=O)[C@@H](NC(=O)NC1CCCC1)C(C)C 545413 MUQLTMQFLWKVBS-JTQLQIEISA-N 242.319 1.426 0 40 BDAB COC(=O)Cn1cc(CO)c2ccccc21 8701610 MOTAAMZOMPPULJ-UHFFFAOYSA-N 219.240 1.307 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCCO2)c(N)c1 20157126 RIMXWSLSVZGPNW-LLVKDONJSA-N 220.272 1.695 0 40 BDAB Cn1ccnc1[C@H](CC(=O)O)C(F)(F)F 75855273 IFDSEWHXBGZYQZ-YFKPBYRVSA-N 222.166 1.541 0 40 BDAB Cc1cccnc1CN1CCCNCC1 22926566 YYUIVFPKJXXEAG-UHFFFAOYSA-N 205.305 1.185 0 40 BDAB in-vitro O=C(Nc1nc[nH]n1)c1cccc2cccnc12 23142189 ZIWRTWFEXFMLGX-UHFFFAOYSA-N 239.238 1.605 0 40 BDAB O=C(O)C[C@@H]1CCCN(c2cccnn2)C1 54297523 SLFWPDNAAJGHKW-VIFPVBQESA-N 221.260 1.168 0 40 BDAB CCN1C(=O)/C(=C/c2ccc(O)cc2)NC1=S 103258738 OEOOCCFSYTYGBO-YFHOEESVSA-N 248.307 1.470 0 40 BDAB Cc1cc(N2CCC[C@H](CO)C2)nc(Cl)n1 52814412 BHWJHZKTVXINIU-VIFPVBQESA-N 241.722 1.647 0 40 BDAB Cc1ccc([C@H](C)NC(=O)CCn2cncn2)o1 55313442 FNQRDJAKHXWQCM-JTQLQIEISA-N 248.286 1.447 0 40 BDAB Cc1ccc(CCNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1 97036757 ZDJNLCACLQAUIL-RYUDHWBXSA-N 247.294 1.374 0 40 BDAB CCO[C@H](C)C(=O)NCc1ccccn1 58162478 SAGBJRMLQISNSY-SECBINFHSA-N 208.261 1.123 0 40 BDAB Cn1c(=O)cc(C(=O)O)c2cc(F)ccc21 62152295 RXAUNEAIZLVCMR-UHFFFAOYSA-N 221.187 1.376 0 40 BDAB Cc1ccc(C(=O)N2CCCC2)cc1N 20194693 YASJZZKUYZFIEM-UHFFFAOYSA-N 204.273 1.813 0 40 BDAB CCCC(=O)NC[C@H]1COc2ccccc2O1 12864916 SENRWNZMEUUNGF-JTQLQIEISA-N 235.283 1.743 0 40 BDAB O=C1CSC(=O)N1CN1CCc2ccccc21 5006731 FJXUZEYHIOIABV-UHFFFAOYSA-N 248.307 1.702 0 40 BDAB Fc1ccccc1CCN[C@H]1CCOC1 70963724 VPVDPDBKRFQWMX-NSHDSACASA-N 209.264 1.747 0 40 BDAB O=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 4505133 FFHKAMWMJDAWMZ-VIFPVBQESA-N 225.631 1.918 0 40 BDAB in-vitro COc1cccc(C(=O)Nc2ccn(C)n2)c1 14903633 MQSRNMACDRVGRU-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)n1 71280737 SYPYJNAYWUJYMG-UWVGGRQHSA-N 248.282 1.685 0 40 BDAB CC1=NN(C(=O)c2ccc(N)cc2)[C@@](C)(O)C1 408722639 AEKXEMGEONUAIJ-LBPRGKRZSA-N 233.271 1.199 0 40 BDAB C[C@H]1CCCN(C(=O)NCC(F)F)C1 91084492 ZFNDLPSMPCUNCG-ZETCQYMHSA-N 206.236 1.693 0 40 BDAB CC(C)CCN1CCOC[C@@H]1c1ncon1 96000537 XWTIHSKIUJUBLT-SNVBAGLBSA-N 225.292 1.489 0 40 BDAB O=C(NC[C@H]1CCN(C2CC2)C1)c1ccccn1 69529597 XLVPYCVBHMEGKF-LLVKDONJSA-N 245.326 1.296 0 40 BDAB CONC(=O)COc1ccc2ccccc2c1 17821872 CITMNSRODKPGRS-UHFFFAOYSA-N 231.251 1.896 0 40 BDAB Cc1ccc(C(=O)Nc2nncs2)c(O)c1 19836573 USBYLSAVZQQSKC-UHFFFAOYSA-N 235.268 1.804 0 40 BDAB C=COCCOC(=O)c1cnc(C)nc1C 97113109 YDXPMKIWSZABCE-UHFFFAOYSA-N 222.244 1.410 0 40 BDAB O=C(CCc1ccc2ccccc2c1)NCCO 84605852 USFNQEJAYOVWEX-UHFFFAOYSA-N 243.306 1.881 0 40 BDAB CC1(C)[C@H]2CN(C(=O)c3ccccn3)C[C@H]21 95961473 HIMVYCWTSUTKKU-AOOOYVTPSA-N 216.284 1.810 0 40 BDAB CN1CCO[C@@H]([C@H](N)c2ccc(Cl)cc2)C1 85796666 RHYYQGWSIACSKC-VXGBXAGGSA-N 240.734 1.670 0 40 BDAB in-vitro COC(=O)c1csc(NC(=O)C2CC2)c1 89404425 RIGWCYGKISTZCG-UHFFFAOYSA-N 225.269 1.883 0 40 BDAB CCCn1ccc(NCc2cn(C)nc2C)n1 20350921 ZSGIWFWRXZODQA-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB O=C(O)c1cc(C(F)(F)F)cc(C(=O)O)n1 22873129 ZHYFFUAZFUFJRT-UHFFFAOYSA-N 235.117 1.497 0 40 BDAB CCC1(CC)C(=O)NC(=O)N(C)C1=S 478470 YLNGDSWSXGRCSU-UHFFFAOYSA-N 214.290 1.302 0 40 BDAB biogenic CCN(Cc1cccc(OC)c1)C(=O)CN 76611190 BFAPAMLXPYKNDL-UHFFFAOYSA-N 222.288 1.002 0 40 BDAB COc1ccc(Br)cc1[C@H](O)CN 36894214 USRLAEMRMIFVSC-MRVPVSSYSA-N 246.104 1.450 0 40 BDAB COC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(OC)cc1 217821219 CDPMCTBRDXHQGP-QWRGUYRKSA-N 234.251 1.687 0 40 BDAB CN[C@H](CO)c1ccccc1C(F)(F)F 38121318 SRYNPPRXFZPEER-SECBINFHSA-N 219.206 1.958 0 40 BDAB CCN(C)c1ncc(C(=O)OC)cc1C 72222190 FJZYGBPTTOGUEV-UHFFFAOYSA-N 208.261 1.633 0 40 BDAB COc1cccc(NC(=O)c2cc(N)nn2C)c1 72338265 OLGUAZFDOFUZHC-UHFFFAOYSA-N 246.270 1.263 0 40 BDAB CC(C)(C)OC(=O)Nc1ccncc1CCO 34606787 JPGIWDGEHZZRAD-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB Cc1cnc(N2CC[C@@H](O)C2)nc1Cl 72202874 UWFRFGDRORKGRX-SSDOTTSWSA-N 213.668 1.009 0 40 BDAB CCOC(=O)c1c(CC)n[nH]c1-n1cccc1 72226813 LGMCCOMHUYBLDP-UHFFFAOYSA-N 233.271 1.940 0 40 BDAB Cn1cc(C(=O)Nc2c(F)cccc2F)cn1 74716993 WCXYRAMTLKWFAW-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB COCc1noc(Cc2c(C)nn(C)c2C)n1 78774806 ARIQPDBSLFHYKA-UHFFFAOYSA-N 236.275 1.157 0 40 BDAB CCCCNC(=O)NCC1(N)CCCCC1 41044047 WLKSGMLLTYCHRU-UHFFFAOYSA-N 227.352 1.747 0 40 BDAB N[C@H]1CCCN(C(=O)c2cccc(F)c2)C1 41028247 LSBGRPBPALRYFA-NSHDSACASA-N 222.263 1.389 0 40 BDAB CCOc1cc(C(=O)Nc2cc(C)on2)ncn1 225530953 MTZQFGVPUJPJIB-UHFFFAOYSA-N 248.242 1.424 0 40 BDAB O=C(O)[C@H]1NCC[C@@H]1c1cccc(F)c1 83987290 CHUPKCBCMLACTB-ZJUUUORDSA-N 209.220 1.356 0 40 BDAB O=C(O)[C@@H]1CCCN(c2cc(C3CC3)n[nH]2)C1 96517178 BMRLHPZFHRBRCM-SECBINFHSA-N 235.287 1.588 0 40 BDAB O=C(N[C@@H]1CC=CCC1)[C@H]1CC(=O)N(C2CC2)C1 98012507 ADONLFNLVSMKMB-WDEREUQCSA-N 248.326 1.222 0 40 BDAB Nc1cnccc1OCc1ccncc1 95098144 OINUJHANCDTWOV-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB CS(=O)(=O)N1CCO[C@@H](c2cccs2)C1 98020249 FAIFBYFYPOYSHU-MRVPVSSYSA-N 247.341 1.081 0 40 BDAB CCOC(=O)c1cnc2ccncc2c1N 95534976 GLTWKOPESDMDMI-UHFFFAOYSA-N 217.228 1.389 0 40 BDAB NC1(Cc2cccc(Cl)c2)CCNCC1 98213809 GHSVXMVRGVZHAS-UHFFFAOYSA-N 224.735 1.963 0 40 BDAB CC1CCC(O)(CSc2nnnn2C)CC1 96435694 BELHKVOZSDNJSZ-UHFFFAOYSA-N 242.348 1.243 0 40 BDAB CCCCCNC(=O)[C@H]1CCCN(C)C1 96629257 KXAYEDOMGKAMED-NSHDSACASA-N 212.337 1.635 0 40 BDAB NC(=O)c1cc(Br)cnc1F 90413150 CPWHLYWTVHLOCQ-UHFFFAOYSA-N 219.013 1.082 0 40 BDAB COc1c(C)cccc1CN[C@H](C)C(=O)O 95094824 PFLSHDFCPSTSMM-SECBINFHSA-N 223.272 1.566 0 40 BDAB O=C(CC1CCCC1)N1C[C@@H]2C[C@H]1CN2 96058530 ZQXHJFCTXJBWDR-QWRGUYRKSA-N 208.305 1.139 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2ccco2)n1 95534697 XKEGGZNCYOFMDO-MRVPVSSYSA-N 206.249 1.721 0 40 BDAB Cc1ccc(CC(=O)NCCn2cccc2)cn1 96449871 AMAIDODWFCOWEU-UHFFFAOYSA-N 243.310 1.550 0 40 BDAB Cn1cc(-c2noc([C@@H]3CCCNCC3)n2)cn1 95095443 MTLYSDXAFBVWDQ-SECBINFHSA-N 247.302 1.327 0 40 BDAB CCn1ccc(CNCc2cnn(C(C)C)c2)n1 256049466 ABCSDTRWANCKPR-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB CCOC(=O)c1c(N)ncn1-c1cccc(C)c1 256052614 OASQSJWEHLTEFZ-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CN1CCC[C@H]1c1cnc(N2CCOC2=O)cn1 257217694 DAENNKHENYIYIA-JTQLQIEISA-N 248.286 1.200 0 40 BDAB CC(C)c1nsc(N2CCC[C@@H]2C(N)=O)n1 92582543 SWAWEGQMNOOGSS-SSDOTTSWSA-N 240.332 1.116 0 40 BDAB CC/C=C(\C)C(=O)N[C@H](C)Cn1cccn1 42501383 ZJIADFQPNIKDAB-CDCCAWJDSA-N 221.304 1.744 0 40 BDAB CN1CC[C@@H](Oc2ccc(C3CC3)nn2)C1 585651516 DRVJBKSDARAUCC-SNVBAGLBSA-N 219.288 1.437 0 40 BDAB CCOC(=O)n1[nH]c(=O)c2cc(C)ccc21 207085864 AXELRKZDHKCFOB-UHFFFAOYSA-N 220.228 1.643 0 40 BDAB Cc1nc2ncccc2n1C1CCNCC1 72319842 BBHWLVWMLAYILJ-UHFFFAOYSA-N 216.288 1.664 0 40 BDAB in-vitro CCC(=O)Nc1ccccc1OCC(=O)O 84718580 SJIGJMGECYUBPN-UHFFFAOYSA-N 223.228 1.499 0 40 BDAB Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1 41058732 KDJYUNISHWNLLT-UHFFFAOYSA-N 200.245 1.931 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)c1cn(C(C)C)nc1N 1548919462 XVRUDFYVQWAQMH-MRVPVSSYSA-N 224.308 1.575 0 40 BDAB C[C@H]1CCCC[C@H]1Nc1ncnc2c1nnn2C 5442435 RKJRFNBRTPBGTA-DTWKUNHWSA-N 246.318 1.749 0 40 BDAB C=CS(=O)(=O)N[C@H]1CCOc2ccccc21 667988058 DFWCZDSNPBSXDN-JTQLQIEISA-N 239.296 1.573 0 40 BDAB CC1(N)CC2(CN(C(=O)OC(C)(C)C)C2)C1 575440788 FJGZCEHFBUGRTE-UHFFFAOYSA-N 226.320 1.735 0 40 BDAB COC(=O)c1ccccc1C1=CCNCC1 261306232 ULMOYGINPGAESY-UHFFFAOYSA-N 217.268 1.850 0 40 BDAB CN(CCOC(=O)Nc1ccccc1)N=O 5437317 PMZUKVRNUPCDKP-UHFFFAOYSA-N 223.232 1.848 0 40 BDAB O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1CCO 16082774 PTUSESQIGBGKTB-OLZOCXBDSA-N 249.310 1.202 0 40 BDAB CC(=O)N1CCC[C@@H]1Cn1nnc2ccccc21 19017678 YZIKJQBAYOBZAT-LLVKDONJSA-N 244.298 1.442 0 40 BDAB Cn1ncc2c(O)nc(N3CCC[C@@H]4C[C@@H]43)nc21 521394175 HBYSJYZZFFHKTJ-APPZFPTMSA-N 245.286 1.058 0 40 BDAB COc1ccccc1[C@H]1CCCN1CC(=O)O 12398641 CLWCEUQDFPJPJK-LLVKDONJSA-N 235.283 1.917 0 40 BDAB CNC(=O)c1c[nH]c2c(F)ccc(F)c2c1=O 1866419039 NPMAZUIVHKMHDF-UHFFFAOYSA-N 238.193 1.166 0 40 BDAB COC(=O)c1cn(C2CCCCC2)nn1 226167319 HSKIHGQGIFIYSY-UHFFFAOYSA-N 209.249 1.570 0 40 BDAB CCOc1ccc(C(=O)N2CC(CF)C2)cn1 390827303 WOEVAKRKHFEOQQ-UHFFFAOYSA-N 238.262 1.522 0 40 BDAB CC(C)(CO)NCc1ccc(C(=O)O)cc1 10473865 HOENOBQBQPUVOJ-UHFFFAOYSA-N 223.272 1.245 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 100127978 IFAMSTPTNRJBRG-CIUDSAMLSA-N 241.287 1.859 0 40 BDAB in-vitro C[C@H](Nc1ccc(C(F)(F)F)cn1)C(=O)O 20284928 URBPETXETAGOGC-YFKPBYRVSA-N 234.177 1.985 0 40 BDAB O=C(O)c1cccc(OCC(F)(F)F)n1 51041497 ANLJLNWTEWVWCP-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCC1(CO)CC1 101656870 VJMCUWSHALQCDD-SDDRHHMPSA-N 237.343 1.701 0 40 BDAB Cn1cc(Cl)cc1C(=O)Nc1nncs1 21215311 ZREZDWSAOAOCSU-UHFFFAOYSA-N 242.691 1.782 0 40 BDAB CC[C@@H](Sc1nc2ccccc2[nH]1)C(N)=O 60371121 PPIJLNIDGAHVHV-SECBINFHSA-N 235.312 1.919 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](CN)C1 91692681 RHXUKFGULJLRIL-BDAKNGLRSA-N 232.299 1.540 0 40 BDAB Cc1cc(N(C)C(C)C)n2ncnc2n1 32779256 NQUCTEQLIAPQSV-UHFFFAOYSA-N 205.265 1.277 0 40 BDAB O=c1nc(Oc2ccccc2)nc2ncccn12 1565096 OQSFYUBIBBBYDU-UHFFFAOYSA-N 240.222 1.277 0 40 BDAB O=C(O)C1=C(Cl)c2ccccc2S1(=O)=O 1617297 KAEKYMDYNFGGKM-UHFFFAOYSA-N 244.655 1.466 0 40 BDAB NC(=O)CSCCC(=O)Nc1ccccc1 32772228 YTZCRJUPYLWDKM-UHFFFAOYSA-N 238.312 1.234 0 40 BDAB COC(OC)[C@]1(C)CC[C@H](C)[C@@H](OC)O1 4782978 HYZFNYVRJLIFGQ-QXEWZRGKSA-N 218.293 1.783 0 40 BDAB CCCN(CCC)C(=O)c1cnsn1 6654614 BNFCGSOPMHJBCD-UHFFFAOYSA-N 213.306 1.800 0 40 BDAB CCn1cnnc1CNC(=O)c1cccs1 47021137 GQVBTLXHZCUHGS-UHFFFAOYSA-N 236.300 1.290 0 40 BDAB C[C@@H]1C[C@H]1CNC(=O)NC[C@@H]1CCCO1 47594552 WBCWSGLSWLBLCS-UTLUCORTSA-N 212.293 1.121 0 40 BDAB CCCONc1nc(N)nc(N(CC)CC)n1 3161226 AKKURZPCZCEILJ-UHFFFAOYSA-N 240.311 1.054 0 40 BDAB CCOC(=O)c1ncn(-c2ccc(C)cc2)c1N 1275731 OUXDSRBZMGOOJB-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]1CNC2 100076815 SEBKQWOUTPGSCS-GHMZBOCLSA-N 240.347 1.995 0 40 BDAB CC(=O)N1CCC[C@H]1C(=O)N1C[C@H]2CC[C@H]1C2 102384658 KFXUMJRGJDXDJM-SRVKXCTJSA-N 236.315 1.008 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@@H]1c1ccccc1 108314022 PDMGDLUPZXULNF-GHMZBOCLSA-N 202.257 1.060 0 40 BDAB COc1cc(C)c2c(c1)N[C@H](C(=O)O)C2 107378637 IGDRTKNXMDKKEA-JTQLQIEISA-N 207.229 1.425 0 40 BDAB O=C(O)CNC(=O)Cc1cccc2ccccc12 1667259 BMZHJBUIQBHUPO-UHFFFAOYSA-N 243.262 1.583 0 40 BDAB COCCNCc1cnn(CC(C)C)c1 54720438 JAFMTACXYOLPAS-UHFFFAOYSA-N 211.309 1.275 0 40 BDAB Cc1cc(-n2cc(C(=O)O)nn2)ccc1F 57352132 ZDINNHPSYJQXKU-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB C[C@H](Nc1cc(=O)[nH]c(=O)[nH]1)c1ccccc1 1746071 QMOZZFOMLNHYTQ-QMMMGPOBSA-N 231.255 1.236 0 40 BDAB C=Cn1nnc(NC(=O)c2cc(C)cc(C)c2)n1 10119530 MCVPJDIJTRDWKS-UHFFFAOYSA-N 243.270 1.643 0 40 BDAB Cc1cccc(N2CC[C@H](C)[C@@H](O)C2)n1 108502852 ZMLYNIIAMGIMGN-ONGXEEELSA-N 206.289 1.597 0 40 BDAB CCCc1nc(Cl)nn1-c1ncccn1 22125966 LFHZJGBKIGBBOU-UHFFFAOYSA-N 223.667 1.663 0 40 BDAB COCC[C@@H](C)NC(=O)Nc1ccncc1 58203430 BMYBGPHUZMQTPQ-SECBINFHSA-N 223.276 1.628 0 40 BDAB COC[C@H](C)NC(=O)CCc1ccccc1F 58282485 IYSXWQBBWLHEGZ-JTQLQIEISA-N 239.290 1.909 0 40 BDAB CCCN(C)Cc1nc(-c2cccnc2)no1 58399445 BTFNUVFBSHVECY-UHFFFAOYSA-N 232.287 1.973 0 40 BDAB CC(C)NC(=O)[C@H](C)NC(=O)c1ccccc1 12889695 GGALWRYGWZDNPJ-JTQLQIEISA-N 234.299 1.330 0 40 BDAB CC(=O)N[C@H](C(=O)NC1CCCC1)C(C)C 12885193 LEESOMGYFJPEPN-NSHDSACASA-N 226.320 1.206 0 40 BDAB CC(C)[C@H](C)NC(=O)CSc1ncccn1 3529641 JOAXECRAJZQGED-VIFPVBQESA-N 239.344 1.729 0 40 BDAB CCOc1ccccc1NC(=O)C(=O)NC1CC1 3664092 KTIPANAGYCDSJC-UHFFFAOYSA-N 248.282 1.302 0 40 BDAB CCn1c(=O)n(C[C@H](C)O)c2ccccc21 65006242 ZJYDEOPUSXTOCA-VIFPVBQESA-N 220.272 1.204 0 40 BDAB Nc1ncc(-c2ccncc2)c(C2CC2)n1 13996956 PQLYPFZAOUDDHB-UHFFFAOYSA-N 212.256 1.998 0 40 BDAB in-vitro CN[C@H](C(=O)Nc1cc(C)on1)c1ccccc1 14129177 DKOIWNZNYNFDRM-LBPRGKRZSA-N 245.282 1.882 0 40 BDAB O=C(COc1ccccc1O)NC1CCCC1 6583433 FRHMPYYZNQSQKA-UHFFFAOYSA-N 235.283 1.830 0 40 BDAB O=NN(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 4792838 CHDRKXLGYLONOZ-SNVBAGLBSA-N 238.268 1.485 0 40 BDAB O=C(N[C@@H]1CCOc2ccccc21)[C@H]1CCCO1 7216568 WRVWWYRLXDNVFK-DGCLKSJQSA-N 247.294 1.805 0 40 BDAB O=C(c1ccc(Cl)o1)N1C[C@H]2CNC[C@@H]2C1 81213895 GTUIQNHJSXQMKW-HTQZYQBOSA-N 240.690 1.224 0 40 BDAB in-man Cc1ccc(F)c(OCCCS(C)(=O)=O)c1 71916394 KAUADLGSRZFEJU-UHFFFAOYSA-N 246.303 1.948 0 40 BDAB CC(C)=CCN1CCC[C@@H](Cn2cncn2)C1 84671225 KGWXENQDNVSZEN-CYBMUJFWSA-N 234.347 1.956 0 40 BDAB COCCNC(=O)N(C[C@H]1C[C@@H]1C)C(C)C 78932969 DDXWTBCAYCBKJF-WDEREUQCSA-N 228.336 1.709 0 40 BDAB Cc1ccc(C=C2C(N)=NC(=O)N=C2N)cc1 68603528 WNUTZYHSGNXLSE-UHFFFAOYSA-N 228.255 1.226 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1 35959491 USNPSSKBINTPKE-VIFPVBQESA-N 249.266 1.221 0 40 BDAB CCCCCCNC(=O)C(=O)NC1CCCC1 408706722 DEGDWNVVNMRUKE-UHFFFAOYSA-N 240.347 1.742 0 40 BDAB Nc1ccc(Br)c(N)c1F 36533675 YBLXQYZEQJKJPX-UHFFFAOYSA-N 205.030 1.753 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1cccc(Cl)c1 35661245 KZSRJEGSKMPYFF-NSHDSACASA-N 240.734 1.940 0 40 BDAB CN(C)c1nc(/C=C/C(=O)O)c2ccccn12 218890810 WSVHLWIKCXWSPY-VOTSOKGWSA-N 231.255 1.498 0 40 BDAB CCS(=O)(=O)[C@H](C(=O)O)C1CCCC1 217770156 JVJGFVCFFLYFGQ-QMMMGPOBSA-N 220.290 1.065 0 40 BDAB CNC(=O)c1cc(NC[C@@H]2CCCO2)ccn1 35121883 UANOLWSXCWMXBE-JTQLQIEISA-N 235.287 1.032 0 40 BDAB COC(=O)CCCNC(=O)c1cc(Cl)c[nH]1 74197946 GSJZLYKQNGUMIN-UHFFFAOYSA-N 244.678 1.351 0 40 BDAB C[C@H](C(=O)O)N1C(=O)CCCc2ccccc21 32919054 NXTIVKFWBOWRDP-SECBINFHSA-N 233.267 1.829 0 40 BDAB CCOc1cc(C(=O)NCCO)cc2occc12 72240120 YVBUQJQWQYHQDH-UHFFFAOYSA-N 249.266 1.554 0 40 BDAB CCOC(=O)[C@@H](N)c1cc(C)c(O)c(C)c1 33715624 XRGBCMWQAQGUQN-JTQLQIEISA-N 223.272 1.572 0 40 BDAB CNc1cc([C@@H]2CCCCN2C(C)=O)nc(C)n1 72187755 XYAQMPIWPFWNJM-LBPRGKRZSA-N 248.330 1.900 0 40 BDAB COC(=O)CCN1Cc2ccccc2C1=O 36822606 ZZPLWBZUHLBQMY-UHFFFAOYSA-N 219.240 1.206 0 40 BDAB CC(C)(C)OC(=O)N1CCc2onc(O)c2C1 34108763 KABGNGCUMXJDTC-UHFFFAOYSA-N 240.259 1.673 0 40 BDAB CCc1[nH]c(=O)c(CN)c2c1CCCC2 72226586 APMXPNLZEQUEKH-UHFFFAOYSA-N 206.289 1.275 0 40 BDAB CS[C@H](C)C(=O)Nc1cc(C)on1 43006936 OZUWKKWJPBNVQA-ZCFIWIBFSA-N 200.263 1.673 0 40 BDAB O=c1c2c(nc3c(O)cccn13)CCCC2 39236016 LMOPBABGQARNIP-UHFFFAOYSA-N 216.240 1.279 0 40 BDAB CSc1c(Cl)cncc1S(N)(=O)=O 72210695 XENPTUKPFJDYJZ-UHFFFAOYSA-N 238.721 1.104 0 40 BDAB CNc1cncc([C@H]2CCCN(C(C)=O)C2)n1 72187503 VRGIHGGQWCEWQS-JTQLQIEISA-N 234.303 1.244 0 40 BDAB Cc1cnc(NC[C@H]2CCCCN2)nc1Cl 72203717 QHADXJADSFVMNV-SECBINFHSA-N 240.738 1.992 0 40 BDAB COCOc1ccc(/C=C/C(=O)O)cc1 83749169 NRAGMSQWKTWPIL-QPJJXVBHSA-N 208.213 1.767 0 40 BDAB O=C1CS[C@@]2(CCc3ccccc3C2)N1 43827625 OMHBHFDVHZBHJP-GFCCVEGCSA-N 219.309 1.735 0 40 BDAB CCCS(=O)(=O)Nc1ccc(OC)cc1 45929320 HZRHYHPDCZOJHJ-UHFFFAOYSA-N 229.301 1.847 0 40 BDAB c1ccc2c(c1)CCN2C[C@H]1CCNC1 42783435 AWHKFFSMZCYUBM-NSHDSACASA-N 202.301 1.659 0 40 BDAB Cc1cc(C(=O)NCC2(O)CCCC2)c(C)o1 42382640 IHRZFOMCNBKOBS-UHFFFAOYSA-N 237.299 1.931 0 40 BDAB Cc1cc([C@H]2CCNC(=O)C2)nc(C)c1N 199780686 XBOLSUSKAKRKIQ-VIFPVBQESA-N 219.288 1.274 0 40 BDAB COC1(CNC(=O)N[C@@H]2CCO[C@H]2C)CCC1 97235931 UDTNVBIHJUODNK-VHSXEESVSA-N 242.319 1.032 0 40 BDAB CCCOc1ccccc1C(=O)NC[C@@H](C)O 96319237 ZVSHPXCVMQXPPD-SNVBAGLBSA-N 237.299 1.586 0 40 BDAB COC(CNc1nc(C)c(C(=O)O)s1)OC 96232739 IZNNQGOQDQUVFM-UHFFFAOYSA-N 246.288 1.181 0 40 BDAB O=C1CC[C@H]2[C@H](CCN2CCc2ccccc2)N1 96186192 NFCILIPIZSNLPC-KBPBESRZSA-N 244.338 1.582 0 40 BDAB COC(=O)c1conc1Br 95098295 YMSYXXPMCRYQHY-UHFFFAOYSA-N 205.995 1.224 0 40 BDAB CC[C@@](N)(C(=O)O)c1ccc(Cl)cc1 2047932 UQQIZSMUAOFTCM-JTQLQIEISA-N 213.664 1.989 0 40 BDAB biogenic CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H]1NC2 71373458 LKMTYLUKCLIYBU-CIUDSAMLSA-N 212.293 1.262 0 40 BDAB CC(C)n1ccnc1[C@@H](N)[C@@H]1CCCOC1 242648991 RPJSBYXOKWUVIT-MNOVXSKESA-N 223.320 1.890 0 40 BDAB Cc1c(CNCCCCO)cnn1C(C)C 256055067 YZTPUPVGWSIECH-UHFFFAOYSA-N 225.336 1.635 0 40 BDAB Cn1cncc1C1CCN(Cc2ncc[nH]2)CC1 257302096 SBNJGOHVWDGACV-UHFFFAOYSA-N 245.330 1.523 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(CCC2=CCCCC2)C1 49474337 QCEYDRJAHXMUQC-LLVKDONJSA-N 237.299 1.810 0 40 BDAB CNC(=O)COc1ccc(OCC2CCC2)cc1 89386170 UQKFCSFLKOXMJI-UHFFFAOYSA-N 249.310 1.990 0 40 BDAB CO[C@@H]1CNC(=S)N1c1ccccc1 1889022071 NKDTZMITUJVWKW-SECBINFHSA-N 208.286 1.354 0 40 BDAB O=C(c1cnccn1)N1CC[C@@H](OCC2CC2)C1 409421632 RTYOKCDGETVCEI-LLVKDONJSA-N 247.298 1.118 0 40 BDAB Cc1ccc(N(C[C@H](C)O)C[C@H](C)O)cc1 5160569 JFZVSHAMRZPOPA-RYUDHWBXSA-N 223.316 1.563 0 40 BDAB in-vitro CCOC(=O)[C@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1 1547139834 UDRXRHCGKHMGLZ-NRUUGDAUSA-N 239.315 1.429 0 40 BDAB O=C(O)[C@]1(F)CCN(Cc2ccccc2)C1 144537575 DJSWMWGHXAQKMV-LBPRGKRZSA-N 223.247 1.685 0 40 BDAB Cc1ccsc1COc1nccn(C)c1=O 585652598 PRTQJCKIRDWQFZ-UHFFFAOYSA-N 236.296 1.729 0 40 BDAB CC(=O)N[C@@H]1CCc2ccc(O)cc2C1 34255460 KYSJXDTUXLCEMC-LLVKDONJSA-N 205.257 1.386 0 40 BDAB in-vitro CN(C)c1ccc(NC(=O)CN2CCCC2)cc1 5022681 LURCTHYHYMKGSO-UHFFFAOYSA-N 247.342 1.787 0 40 BDAB N[C@H]1CCOc2c1ccc1c2OCCO1 5945441 PUKZKOBTRHHTQU-QMMMGPOBSA-N 207.229 1.240 0 40 BDAB C[C@@H]1Nc2cccc(C(=O)O)c2N[C@@H]1C 12357148 DNUXGRUMNHZRSV-NKWVEPMBSA-N 206.245 1.999 0 40 BDAB CCC(=O)Oc1cc(-c2ccco2)n[nH]1 12359089 KPWGOESPNKREOE-UHFFFAOYSA-N 206.201 1.985 0 40 BDAB CC(C)Oc1ccc(-c2noc(C(N)=O)n2)cc1 12406819 CQNBHEFEHXYLLT-UHFFFAOYSA-N 247.254 1.623 0 40 BDAB COC(=O)/C=C1\C(=O)OC(C)(C)C1(C)C 12417667 JLVBEGQDNMFXDX-VOTSOKGWSA-N 212.245 1.447 0 40 BDAB C/C=C\COC(=O)[C@@H](C)OC(=O)OCC 17160723 AEEDICGMYWCZQZ-RZAAKKIOSA-N 216.233 1.667 0 40 BDAB CCCc1ncc(CN2CC[C@H](CO)C2)cn1 19525728 BXSKCKBJWTZMIM-NSHDSACASA-N 235.331 1.243 0 40 BDAB O=C(O)/C=C/C(=O)O[C@@H]1C[C@@H]2CC[C@@H]1C2 169299240 LYWHMRGFYPLVAT-LAMWZKMISA-N 210.229 1.359 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC[C@H](n2nccn2)C1 253472896 QJRCLLKPLFASOX-RYUDHWBXSA-N 246.314 1.408 0 40 BDAB CC1CCN(C(=O)c2ccc(C(N)=O)cc2)CC1 17355544 IHHDGJRIDUIQCY-UHFFFAOYSA-N 246.310 1.658 0 40 BDAB Cc1cc(CN(C)C[C@@H]2CCCCO2)on1 299009525 CRHMKTBZAYWPFT-NSHDSACASA-N 224.304 1.984 0 40 BDAB COc1cc([C@@H](C)CCO)oc(=O)c1C 14653294 OFLKDSVVSUUESH-ZETCQYMHSA-N 212.245 1.443 0 40 BDAB biogenic,in-vitro CN(C)c1ccc(CCNC(=O)C2CC2)cc1 11693603 TWDWWVKOJWYQNB-UHFFFAOYSA-N 232.327 1.821 0 40 BDAB CN1CCC(Oc2ccc(F)cn2)CC1 585654759 SJTDLPYLKXPTDB-UHFFFAOYSA-N 210.252 1.694 0 40 BDAB CC(C)c1nnc(O)n1C[C@H]1CCCO1 585651230 LOQVAZYZZBGBML-MRVPVSSYSA-N 211.265 1.286 0 40 BDAB COC(=O)/C=C\c1cc(OC)c(O)c(OC)c1 13549924 JHLPYWLKSLVYOI-PLNGDYQASA-N 238.239 1.596 0 40 BDAB biogenic,in-vitro Cc1cc(C(=O)NC[C@H](O)c2ccoc2)c(C)o1 75171550 MYNHFXVCOHWGDX-LBPRGKRZSA-N 249.266 1.953 0 40 BDAB CC(C)(C)C(=O)NS(=O)(=O)c1ccsc1 385863 DNFKGLNWEMSSES-UHFFFAOYSA-N 247.341 1.599 0 40 BDAB Nc1cccc(CN2CCSCC2)c1 20256867 TUTPFTCILWEGMR-UHFFFAOYSA-N 208.330 1.818 0 40 BDAB in-vitro N=C(N)NN1Cc2c(Cl)ccc(Cl)c2C1 886 DFKHOVYSCCPSHR-UHFFFAOYSA-N 245.113 1.707 0 40 BDAB in-man Cc1ccccc1CCNC(=O)Cn1ccnc1 29594383 DMUDXCMMVYHYHE-UHFFFAOYSA-N 243.310 1.550 0 40 BDAB CC(=O)OC[C@@H]1CO[C@@H](c2ccc(C)cc2)O1 1628399 PZEYTGJSIIPDRZ-CHWSQXEVSA-N 236.267 1.972 0 40 BDAB CCN1C(=O)C[C@@H](Nc2ccc(OC)cc2)C1=O 102615926 HAYDTGBXKIWEBO-LLVKDONJSA-N 248.282 1.255 0 40 BDAB CCCCCNc1ncnc2[nH]ncc12 4353484 VHMRGRDLRXKPHI-UHFFFAOYSA-N 205.265 1.955 0 40 BDAB COC(=O)c1cnn(-c2ccc(F)cc2)c1N 32918597 HCFPSWPMBRSTOS-UHFFFAOYSA-N 235.218 1.380 0 40 BDAB CCC[C@@H](C)[C@@H]1S[C@@H](CC)C(=O)NC1=O 4897563 CYXCIDXCMKRIHJ-VGMNWLOBSA-N 229.345 1.959 0 40 BDAB CCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 6879530 AHWFYNAEZSQTQM-NXEZZACHSA-N 226.320 1.208 0 40 BDAB CCC(=O)NCC(=O)N1CCCc2ccccc21 41428349 OJPGYFRQUXXNMI-UHFFFAOYSA-N 246.310 1.492 0 40 BDAB CO[C@@H]1CCCC[C@H]1NCC(=O)NC(C)C 37262832 VBYFMUOQFLICQV-GHMZBOCLSA-N 228.336 1.058 0 40 BDAB CCOC(Cn1nc(C)cc1C)OCC 12395679 UADNAQKXUCTGGS-UHFFFAOYSA-N 212.293 1.899 0 40 BDAB in-vitro Cc1cnn(CC(=O)Nc2nccs2)c1 54849985 AUKNQUNNPCUUDL-UHFFFAOYSA-N 222.273 1.287 0 40 BDAB C[C@H](c1ccc(F)cc1F)S(N)(=O)=O 50350140 LLEOUUIUZMBSRD-RXMQYKEDSA-N 221.228 1.314 0 40 BDAB CNC(=O)c1cnc(C)nc1-c1ccncc1 1400683 VSOVEAJWGKMXED-UHFFFAOYSA-N 228.255 1.207 0 40 BDAB O=C(O)c1csc(Nc2cccnc2)n1 61957856 DAVHHVODAQQKNH-UHFFFAOYSA-N 221.241 1.980 0 40 BDAB O[C@@H](COC[C@H]1CC=CCC1)Cn1ccnc1 27332971 WLCNTRVFLVTYKG-QWHCGFSZSA-N 236.315 1.617 0 40 BDAB CS[C@H]1CCC[C@@H]1N(C)CCn1cncn1 76146985 NJXXGWDQBDHXFI-QWRGUYRKSA-N 240.376 1.494 0 40 BDAB C[C@H](NC(=O)c1ccncc1)c1cccnc1 58217824 FVHRUTKYRWYDFC-JTQLQIEISA-N 227.267 1.968 0 40 BDAB Cc1ccoc1C(=O)N[C@@H](C)[C@H]1CCCO1 27885145 PQLVSMUDSHPINF-VHSXEESVSA-N 223.272 1.885 0 40 BDAB CC(=O)NC[C@H](c1ccsc1)N(C)C 45522863 XPXFGYMNMIVYHH-SNVBAGLBSA-N 212.318 1.487 0 40 BDAB CONC(=O)Cc1ccc2c(c1)CCCC2 36764468 XOKCDLCYQPRRRP-UHFFFAOYSA-N 219.284 1.786 0 40 BDAB C[C@@H]1CN(c2ccc(N)cn2)C[C@@H](C)O1 11568734 VLPBNQMPKNGOJC-RKDXNWHRSA-N 207.277 1.277 0 40 BDAB COC(OC)c1ccnc(C(F)(F)F)n1 2546979 CHSZUWDVGYPDPG-UHFFFAOYSA-N 222.166 1.787 0 40 BDAB in-vitro CC(C)NC(=O)c1cnn(-c2ccccc2)c1N 45922686 DMNCFBCPCOZMSD-UHFFFAOYSA-N 244.298 1.593 0 40 BDAB COC[C@@](C)(O)CNC(=O)Nc1ccccc1 69915917 XUOXAEWPFSBKTG-LBPRGKRZSA-N 238.287 1.206 0 40 BDAB Cc1noc(C)c1C(=O)NCc1ccoc1 49002827 YIFPKZRDLXCTHU-UHFFFAOYSA-N 220.228 1.814 0 40 BDAB CNC(=O)COC(=O)C[C@H](C)CC(C)C 69587170 UPIOLYRSPMUECA-SECBINFHSA-N 215.293 1.348 0 40 BDAB C[C@H](CC(=O)O)NC(=O)Nc1ccccc1 5920526 ALSCTJBRKVCRAF-MRVPVSSYSA-N 222.244 1.671 0 40 BDAB CCOC[C@H]1CNCc2ncn(CC3CC3)c21 306128940 HOTKJQXEBQDRTD-LLVKDONJSA-N 235.331 1.516 0 40 BDAB C[C@H](C(N)=O)N1CCC(Cc2ccccc2)CC1 7341703 RCCUCRDEGASZIE-GFCCVEGCSA-N 246.354 1.815 0 40 BDAB C[C@@H](N)c1ncc(Br)cn1 70947612 ZUZVRVFAUSSLNI-SCSAIBSYSA-N 202.055 1.259 0 40 BDAB in-vitro CC1(C)C[C@@H](NC[C@@]2(O)CCOC2)C(C)(C)O1 90848802 XFHPDPYHLXVQIE-MFKMUULPSA-N 243.347 1.074 0 40 BDAB Cc1cc(N[C@H](C)[C@H](C)n2cccn2)nc(N)n1 72269688 OPBZFKHXXORSRH-ZJUUUORDSA-N 246.318 1.625 0 40 BDAB CO[C@H]1CCCN(CCN2CCCCC2)C1 77173968 MVQACEXTIKPHTM-ZDUSSCGKSA-N 226.364 1.583 0 40 BDAB NCc1ccc(N2CCCCC2=O)nc1 98214005 QWAMVEGIKPIFCS-UHFFFAOYSA-N 205.261 1.057 0 40 BDAB Cc1[nH]ccc1C(=O)N[C@H](CO)CC(C)C 95981865 AEDPDAVBQHHROP-JTQLQIEISA-N 224.304 1.460 0 40 BDAB CCS(=O)(=O)Nc1cncc(C)c1 74831760 XZSXOBAJPTXNLA-UHFFFAOYSA-N 200.263 1.152 0 40 BDAB Nc1nc(Cl)cc(NCC(F)F)n1 75060203 WCMTYAFEAKEJJB-UHFFFAOYSA-N 208.599 1.389 0 40 BDAB CCOC(=O)c1c(N)sc2c1CN[C@@H](C)C2 26893794 VCOXWAFMALJNIA-LURJTMIESA-N 240.328 1.541 0 40 BDAB CC[C@H](N)Cc1cc(OC)ccc1OC 29392701 BGWUWDWDTLZQAZ-JTQLQIEISA-N 209.289 1.984 0 40 BDAB Nc1ncnc2c1C(=O)C[C@@H](c1ccccc1)C2 408712662 FWTZLTSSOITLKP-JTQLQIEISA-N 239.278 1.972 0 40 BDAB N[C@H]1CCCN(c2cc(-c3ccncc3)n[nH]2)C1 229643531 UKSCIODFAAAQFY-NSHDSACASA-N 243.314 1.399 0 40 BDAB COC(=O)CC(=O)Cc1ccccc1C 39315193 HQVFTFYMQSWGSD-UHFFFAOYSA-N 206.241 1.670 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccc1 39618727 ZVWAUVOJMXWTPF-JQWIXIFHSA-N 233.267 1.681 0 40 BDAB CSc1nc(Cl)c2[nH]cnc2n1 35269926 QZETWFFTPCZUMJ-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB CN(c1ncnc2c1ncn2C)C1CCCC1 603370222 YVSXBJRZLCFHQO-UHFFFAOYSA-N 231.303 1.742 0 40 BDAB Clc1cncc2nc(Br)nn12 307244646 LJXFGHJKKNYEGN-UHFFFAOYSA-N 233.456 1.540 0 40 BDAB Cc1ccccc1NC(=O)N1C[C@H]2C[C@@H]1C(=O)O2 75162564 FBKKNIBHERPSCM-MWLCHTKSSA-N 246.266 1.527 0 40 BDAB CN(c1nccs1)[C@@H]1CCCC[C@H]1O 252922641 ISTSEDHWCGCHAJ-RKDXNWHRSA-N 212.318 1.883 0 40 BDAB CC(C)n1ccc(C(=O)NCC2(CF)CC2)n1 521394223 CLZKSEPCAVPTPZ-UHFFFAOYSA-N 239.294 1.944 0 40 BDAB Cc1cc(N(C)C)cc([C@@H]2CCN(C)C2)n1 72386357 ZGYUSKAEGQDCLW-LLVKDONJSA-N 219.332 1.875 0 40 BDAB NCc1cncn1Cc1cccc(F)c1 75130260 PTOOOPPHSOLCEX-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB COc1ccc(C[C@@H](OC)C(=O)O)cc1Cl 213161806 WWGZGPVGQITLHY-SNVBAGLBSA-N 244.674 1.991 0 40 BDAB CCNC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 72194491 RHBLYRZKJZDLQL-JTQLQIEISA-N 228.336 1.853 0 40 BDAB CC(=O)N1CC[C@H](c2cc(=O)cc(C)[nH]2)C1 72383194 DGXXLEUDQLDIPF-JTQLQIEISA-N 220.272 1.019 0 40 BDAB N[C@H](c1noc(C2CC2)n1)[C@@H]1CCCO1 70453717 ZOQJUIAQKXXWOE-YUMQZZPRSA-N 209.249 1.126 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1cc(CCO)[nH]n1 72381413 OXNVOEQKBACRDM-GFCCVEGCSA-N 237.303 1.018 0 40 BDAB Cc1ncc(-c2nnc(-c3cccnc3)o2)cn1 216601148 QQRNIWYSGJKHTE-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CCOc1cc2c(cc1C=O)N(C)C(=O)CC2 38458076 WLWBFJFQCLFCMR-UHFFFAOYSA-N 233.267 1.807 0 40 BDAB CCOC(=O)[C@@H](CN)C(C)(C)N1CCCCC1 72210410 CXMCKQVVDZAKDK-LLVKDONJSA-N 242.363 1.389 0 40 BDAB CCN(CC)C(=O)c1cc(C)nc(N(C)C)n1 72241175 BSCFCLWJFNYKFF-UHFFFAOYSA-N 236.319 1.333 0 40 BDAB O=C(c1c[nH]nc1[C@@H]1CCCCN1)N1CCCC1 72352899 OCOSOJFKQLFZTG-NSHDSACASA-N 248.330 1.460 0 40 BDAB c1cc(N2CCOCC2)ncc1C1=NCCC1 72216143 KEKPPTOVXUZEJA-UHFFFAOYSA-N 231.299 1.501 0 40 BDAB C[C@H](NS(C)(=O)=O)c1csc(C2CC2)n1 79035872 ZNQISHHKMNFVFY-LURJTMIESA-N 246.357 1.631 0 40 BDAB CCN(CC)C(=O)c1nnc2ccc(C)cc2n1 46088614 ZYOCDGTXGYXQTJ-UHFFFAOYSA-N 244.298 1.815 0 40 BDAB NC(=S)Nc1ccc(Br)nc1 84845459 SKISABIUKWHVJD-UHFFFAOYSA-N 232.106 1.500 0 40 BDAB CCOc1cc(CC(=N)N)ccc1COC 228969367 DJTWZFGQQXQDBJ-UHFFFAOYSA-N 222.288 1.710 0 40 BDAB CC(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1 41911138 WVPRPUBFNTYSTC-UWVGGRQHSA-N 228.336 1.010 0 40 BDAB Cn1cccc1CN1CCCC[C@@H]1CN 96523618 LICOREMQXJUMQE-LLVKDONJSA-N 207.321 1.338 0 40 BDAB C[C@H]1CC(NC(=O)N2CCCCO2)C[C@H](C)O1 334417994 YIUGYYBDRBKBNA-UWVGGRQHSA-N 242.319 1.679 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)[C@@H]1CCCOC1 96473248 KWXPSNDFJISVFZ-MRVPVSSYSA-N 246.270 1.323 0 40 BDAB CN(C(=O)[C@]1(C)CC1(F)F)[C@@H]1CCOC1 335171575 VAJYHDXOYKHEDT-APPZFPTMSA-N 219.231 1.279 0 40 BDAB O=C(Nc1ccncc1)c1cc2n(n1)CCCO2 90626688 NITKDROLWFDHSJ-UHFFFAOYSA-N 244.254 1.313 0 40 BDAB O=C(NCc1cccnc1)Nc1nncs1 43130985 YLZOXOPOZYFPIM-UHFFFAOYSA-N 235.272 1.255 0 40 BDAB CC(=O)C(F)(F)Sc1cnn(C)c1 256054748 XPHUPXODIAIFJH-UHFFFAOYSA-N 206.217 1.694 0 40 BDAB Cn1cccc1CNCc1ccnn1C(F)F 256054321 VVYYVLMBLWSZFB-UHFFFAOYSA-N 240.257 1.907 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2C1=O 953091101 AUEBDNZJJXDWHN-HTQZYQBOSA-N 211.261 1.790 0 40 BDAB O=C(NCc1ccco1)NC[C@@H]1CCCO1 44889700 RMNGQPCKWAXJBL-JTQLQIEISA-N 224.260 1.258 0 40 BDAB C/C=C/C(=O)OCCOCC(F)(F)F 1083809160 QUQUDSIMMLKVCK-NSCUHMNNSA-N 212.167 1.685 0 40 BDAB COCCCCNC(=O)N1CCSCC1 59316994 DXFGQZWMJFRVMG-UHFFFAOYSA-N 232.349 1.171 0 40 BDAB COc1ccc(Nc2ncnc(OC)c2N)cc1 94730482 HNAWTCUWTHYGFK-UHFFFAOYSA-N 246.270 1.820 0 40 BDAB CN(C)c1ncccc1CN[C@@H]1CCCC[C@H]1O 565239118 WEDKDWTWMQOFGW-CHWSQXEVSA-N 249.358 1.541 0 40 BDAB C[C@H](O)[C@@H]1CCCN(C[C@@H]2CCOC2)C1 96485271 JEVHLBXGBCKQKP-SDDRHHMPSA-N 213.321 1.116 0 40 BDAB CN(C)S(=O)(=O)NCc1ccc(Cl)cc1 6625037 ZXSBTLGXAFDCMB-UHFFFAOYSA-N 248.735 1.236 0 40 BDAB CCCN1CC2CN(CCC)CC(C1)C2=O 34891799 OMFLPCGPRUWPBC-UHFFFAOYSA-N 224.348 1.239 0 40 BDAB in-vitro Cc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1 11958367 KIGCMANIEVMLTD-LBPRGKRZSA-N 220.316 1.595 0 40 BDAB CC(C)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)O 13353591 NDNFVMQPYXTWOC-VXGBXAGGSA-N 237.299 1.246 0 40 BDAB O=c1cc[nH]c(Nc2ccc[nH]c2=S)n1 16941151 ZCMLIDBSBFJNNQ-UHFFFAOYSA-N 220.257 1.571 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccnc1 18091161 FRJLMKLXPWNZOS-QCMRWSPLSA-N 240.262 1.393 0 40 BDAB O=C(O)[C@H]1CN(Cc2ccc(F)cc2)CCO1 19686080 KRPARCGMIZYMDT-LLVKDONJSA-N 239.246 1.111 0 40 BDAB Cc1ccsc1CNC(=O)[C@@H]1COCCO1 30860540 HEIDIGPZOWTBAK-VIFPVBQESA-N 241.312 1.088 0 40 BDAB COc1cccc(C[C@@H](C(=O)O)N2CCCC2)c1 41303035 RWXSHBVQHNOIKK-ZDUSSCGKSA-N 249.310 1.787 0 40 BDAB CCOC(=O)c1ccc(N(C)C)cc1[N+](=O)[O-] 44200656 IGVIMENOWYQXAU-UHFFFAOYSA-N 238.243 1.838 0 40 BDAB Cn1c(-c2ccccn2)nn(CC2CC2)c1=O 585651575 QMKYLCHNRKQQGD-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB COc1ccc(/C=C\C(=O)O)c(OC)c1OC 6090442 ZYOPDNLIHHFGEC-ALCCZGGFSA-N 238.239 1.810 0 40 BDAB COCCCNC(=O)c1ccc(Cl)o1 40462555 HPWPRTWCKYHUAG-UHFFFAOYSA-N 217.652 1.699 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@@H]2CCCCO2)cc1 50958938 KDWOSBYMNHDHDI-NSHDSACASA-N 249.266 1.892 0 40 BDAB Cc1ccoc1C(=O)N(CC(=O)O)CC(C)C 59881256 HEGKHNDNULRERY-UHFFFAOYSA-N 239.271 1.771 0 40 BDAB CCN(CC)CCSc1ccnc(N)n1 1608583 HQIDQANTBOKQAW-UHFFFAOYSA-N 226.349 1.493 0 40 BDAB CC(=O)OCCn1c(=O)sc2ccccc21 1712145 HIVDMHUVEKXNDE-UHFFFAOYSA-N 237.280 1.626 0 40 BDAB O[C@H]1CCCN(Cc2cc(-c3ccco3)on2)C1 32758402 XAFBGNXUGYVPRL-NSHDSACASA-N 248.282 1.891 0 40 BDAB COC(=O)c1c(OC)ccc2c1C(=O)CC2 2392202 RZXOQELJQWGFIS-UHFFFAOYSA-N 220.224 1.611 0 40 BDAB CCOC(=O)c1c(C)cc(=O)[nH]c1S 3269595 QBHXZOGOLDECTI-UHFFFAOYSA-N 213.258 1.149 0 40 BDAB CC[S@](=O)c1ccccc1C(=O)N(C)C 32814995 NWCUJXHVZJTZOW-OAHLLOKOSA-N 225.313 1.516 0 40 BDAB O=S(=O)(Nc1cccnc1)c1cccnc1 6498150 XFUVOHWFHKNVRC-UHFFFAOYSA-N 235.268 1.277 0 40 BDAB C=Cn1nnc(NC(=O)c2ccc(C)c(C)c2)n1 10119529 POJSJHVCXHCJFM-UHFFFAOYSA-N 243.270 1.643 0 40 BDAB COc1ccccc1-c1noc(CNC2CC2)n1 37390207 LQNGYTDLKMSGTR-UHFFFAOYSA-N 245.282 1.997 0 40 BDAB CCc1nc2nc(C(C)C)cc(O)n2n1 8769793 HSNISPNJPHVEOP-UHFFFAOYSA-N 206.249 1.516 0 40 BDAB O=C(NCC1CCC1)C(=O)Nc1ccccc1 42020106 YWOIKRBMZHHANA-UHFFFAOYSA-N 232.283 1.541 0 40 BDAB CC(C)CO[C@H](C)C(=O)NCc1ccco1 42377858 QUKZCTMCBTVKCS-SNVBAGLBSA-N 225.288 1.957 0 40 BDAB CC(C)SCC(=O)Nc1ncccc1O 23114453 NEJPGXKYZYCIDT-UHFFFAOYSA-N 226.301 1.867 0 40 BDAB CC(C)(C(=O)NC1CCCCC1)N1CCC1=O 1412199 UEFKYCNSNSYIRR-UHFFFAOYSA-N 238.331 1.446 0 40 BDAB C=CC(=O)OC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100024774 DKDKCSYKDZNMMA-ITSCGTHASA-N 222.284 1.799 0 40 BDAB C[C@H](O)c1ccccc1N1CCN(C)CC1 35650417 JTKYBOZDZPRTSB-NSHDSACASA-N 220.316 1.492 0 40 BDAB in-vitro COc1ccc(NC(=O)[C@H](C)n2ccnc2)cn1 44833792 QFDRXVZFLUTZAR-VIFPVBQESA-N 246.270 1.486 0 40 BDAB NC(=O)COC(=O)c1c(Cl)cccc1Cl 3271107 DSKNJAVPEWIGAV-UHFFFAOYSA-N 248.065 1.636 0 40 BDAB CCN1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 102254622 PDIOGVPOSCIQGX-RWMBFGLXSA-N 234.343 1.363 0 40 BDAB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cc[nH]n1 69536169 ICQWVDOCPJTOEV-NEPJUHHUSA-N 248.330 1.109 0 40 BDAB Cc1nc(CSc2nnc(C)n2N)oc1C 48987523 UADPZJHUKVUBMR-UHFFFAOYSA-N 239.304 1.197 0 40 BDAB O=C(O)Cc1cncn1Cc1ccccc1 82369992 NUIXSNXHZXMQMB-UHFFFAOYSA-N 216.240 1.559 0 40 BDAB CCCc1nc2nc3c(c(O)n2n1)CCC3 13624654 LVDHOVQRZCHBBX-UHFFFAOYSA-N 218.260 1.271 0 40 BDAB OCc1cc(Cl)c2c(c1)OCCO2 4205798 NZTJZGZSCQLALN-UHFFFAOYSA-N 200.621 1.604 0 40 BDAB in-vitro O=C(/C=C/c1cccc2ccccc12)NCCO 62715319 LMHRVWMLUZENRG-CMDGGOBGSA-N 241.290 1.962 0 40 BDAB Cc1nn(CN2CCCCC2)c(=S)n1C 4502143 YSPGGZFXIOIMCT-UHFFFAOYSA-N 226.349 1.703 0 40 BDAB NCc1cccc(N2CCCCS2(=O)=O)c1 82657121 WGVROTXFLCCLMU-UHFFFAOYSA-N 240.328 1.075 0 40 BDAB CS(=O)(=O)Nc1nc2c(s1)CCCC2 5985535 VDBDGGGGSWNSHK-UHFFFAOYSA-N 232.330 1.393 0 40 BDAB CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)O 19487807 ZGNBKHDSWBUSTG-BQBZGAKWSA-N 217.290 1.019 0 40 BDAB in-vitro Brc1cccc(-n2cnnn2)c1 19482804 CRCFDMMRNPZPJY-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB in-vitro C=CC(=O)N[C@H](C(=O)O)c1ccccc1 19442354 CAPGRIWPEZQFOH-JTQLQIEISA-N 205.213 1.115 0 40 BDAB O[C@@]1(c2ccc(Cl)cc2)CCCNC1 71518437 XYQUPAHDQDEJAO-NSHDSACASA-N 211.692 1.911 0 40 BDAB in-vitro COc1ccc(-c2noc([C@H](C)OC)n2)cn1 96405314 FWAFBADMCDHTAA-ZETCQYMHSA-N 235.243 1.848 0 40 BDAB OC1CCN(c2ncnc3ccsc23)CC1 9500432 AGIZKLICUIKWQN-UHFFFAOYSA-N 235.312 1.652 0 40 BDAB CNC(=O)CNC(=O)Nc1cccc(Cl)c1 9762726 DWKHQMKPEPNSDW-UHFFFAOYSA-N 241.678 1.208 0 40 BDAB CCC(=O)NC[C@@H](C)CC1(C)OCCO1 97594297 FOYWZNIINGDVJZ-VIFPVBQESA-N 215.293 1.302 0 40 BDAB Nc1ncc(SCCN2CCCC2)s1 20254110 NFRDWNOGNVXNKY-UHFFFAOYSA-N 229.374 1.913 0 40 BDAB COCCC1(C(=O)N[C@@H]2CCCC[C@H]2O)CC1 95441383 IDRMKCHTLSTYRE-GHMZBOCLSA-N 241.331 1.223 0 40 BDAB Nc1cc(F)c(OC(F)F)cc1-n1cncn1 98096614 QCVVBRNBBUEQTI-UHFFFAOYSA-N 244.176 1.590 0 40 BDAB in-vitro O=C(Cc1cccc(O)c1)N[C@H](CCO)C1CC1 95979126 BAUYGICDEAQSRH-CYBMUJFWSA-N 249.310 1.212 0 40 BDAB CCN1CCC[C@@H]1CN(C)CCCC(=O)O 86189109 UGMISGDKQJDRPV-LLVKDONJSA-N 228.336 1.267 0 40 BDAB COc1ccccc1-c1nnc(C(=O)O)s1 75091454 XPFIZQNBLBZJSR-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB CCOC[C@H]1CNCc2nn(CC)cc21 306131992 KVERIUZAUPZGLY-SECBINFHSA-N 209.293 1.126 0 40 BDAB CCOC(=O)c1ccc(C(=O)COC)s1 308823502 QMLPPNORDIHMOJ-UHFFFAOYSA-N 228.269 1.754 0 40 BDAB Cc1ccc(C(=O)CCCC(N)=O)cc1 1508812 ZAHYNXJIDCFSAJ-UHFFFAOYSA-N 205.257 1.833 0 40 BDAB biogenic CC(C)OCCCN1CCN[C@H]2CCC[C@H]21 218842724 SHGHLIYBOOHATO-QWHCGFSZSA-N 226.364 1.628 0 40 BDAB CC(=O)c1cc2ccc(=O)oc2cc1O 3848612 MYJIZBGGFRMXEM-UHFFFAOYSA-N 204.181 1.701 0 40 BDAB biogenic,in-vivo COc1ccc(OC)c2c1C[C@@H](C(=O)O)O2 217546753 PJDDZGARICAQPF-VIFPVBQESA-N 224.212 1.092 0 40 BDAB Cc1ncc(CNC(=O)c2cnccn2)s1 32611489 JPFVRTBWJCGHNY-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB CSc1nccc(N[C@@H]2CCCC[C@@H]2N)n1 79439877 YYXYPLGLBMENEP-DTWKUNHWSA-N 238.360 1.880 0 40 BDAB CC(C)CC(=O)N1CCC[C@H]1C(=O)N(C)C 32853853 BKUXFMOZKLIWKE-JTQLQIEISA-N 226.320 1.112 0 40 BDAB N[C@@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218005311 AHCXSLUQKZFUNX-BDAKNGLRSA-N 231.704 1.213 0 40 BDAB CC(C)COc1cccc(C[C@H](N)C(=O)O)c1 33614058 DVASZKVUKITINA-LBPRGKRZSA-N 237.299 1.676 0 40 BDAB CC(C)C(=O)N1CCC(Cc2nccn2C)CC1 72383255 AVEHJUVFGJSKKG-UHFFFAOYSA-N 249.358 1.857 0 40 BDAB COc1ccc(-n2cnc(CO)c2)cc1 38886701 MXCSJIRXEHAAKH-UHFFFAOYSA-N 204.229 1.373 0 40 BDAB Cc1ccc(S(=O)(=O)C[C@H](C)O)cc1 39383380 FKWONTUYTTWYST-VIFPVBQESA-N 214.286 1.150 0 40 BDAB in-vitro CC(C)N(C[C@@H]1CCCCN1C)C(=O)[C@H](C)N 79407313 MNSZNYKZAOELMJ-RYUDHWBXSA-N 241.379 1.055 0 40 BDAB O=C(OC[C@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@@H]1C2 71789822 UBCPWLMQVDVFGE-IRCOFANPSA-N 222.284 1.921 0 40 BDAB Nc1nc(Cl)c(CO)n1-c1ccccc1 72238871 MBMVBAHPTIDBMT-UHFFFAOYSA-N 223.663 1.600 0 40 BDAB O=C1CCC[C@@H]2[C@@H]3C[C@H](CN12)[C@H]1CCCCN1C3 40934552 JYIJIIVLEOETIQ-AAVRWANBSA-N 248.370 1.872 0 40 BDAB biogenic O=C(O)[C@H]1NCC[C@H]1c1ccc(Cl)cc1 84016677 LNGZYRIUCRXHCD-UWVGGRQHSA-N 225.675 1.870 0 40 BDAB Cc1noc(C2CN(Cc3ccco3)C2)n1 49482534 KPKCQOHYFCEORV-UHFFFAOYSA-N 219.244 1.570 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@H]1C[C@@]1(C(=O)O)O2 85392636 LZRIKWBDKHKVBI-NOZJJQNGSA-N 232.235 1.667 0 40 BDAB COC(=O)N1CCCc2ccccc2[C@@H]1C(=O)O 228963332 AKSPXUPCASHWJI-LLVKDONJSA-N 249.266 1.827 0 40 BDAB COC(=O)[C@@](F)(Cl)Br 97436597 XGXIDUUBFBHEMM-VKHMYHEASA-N 205.410 1.416 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@H]1c1ccc(N)cc1 96510116 UZKLJPAJSHIEBM-VHSXEESVSA-N 211.286 1.169 0 40 BDAB CC[C@@H]([C@@H](N)c1ccccc1F)S(C)(=O)=O 96524893 MZVSQCWMUMSRHL-QWRGUYRKSA-N 245.319 1.649 0 40 BDAB CC(=O)Nc1sccc1C(=O)C[S@](C)=O 96190522 VQIPJGANXIVDPO-OAHLLOKOSA-N 245.325 1.268 0 40 BDAB O=C(NC1CC1)C1(C(=O)N2CCCC2)CCC1 95350925 BRWIOBKXSYSTTJ-UHFFFAOYSA-N 236.315 1.058 0 40 BDAB Cc1cc(N(C)C)cc([C@@H]2CNCCO2)n1 257198067 RNTIDQYXOLPLQR-LBPRGKRZSA-N 221.304 1.117 0 40 BDAB c1cnc([C@@H]2CCCN2Cc2cncnc2)cn1 257316982 VHVCPPVHQGZPAU-ZDUSSCGKSA-N 241.298 1.604 0 40 BDAB COC(OC)c1nc2c(cc1C=O)CCCN2 261507565 JWURLOWFGMUYHX-UHFFFAOYSA-N 236.271 1.544 0 40 BDAB O=S(=O)(C1CCC1)N1CCn2cccc2C1 921514364 PVIAEJUMCCMCJE-UHFFFAOYSA-N 240.328 1.186 0 40 BDAB COC(=O)c1ccc([C@H]2C[C@H]2C(=O)O)cc1 62494882 IXSGVZYMCKOUAM-NXEZZACHSA-N 220.224 1.661 0 40 BDAB CCOC(=O)C(=O)Cc1cn2ccccc2n1 80443028 WWHQVTZPXRVNRF-UHFFFAOYSA-N 232.239 1.009 0 40 BDAB COc1ccc2c(c1)CC[C@H](C(=O)O)O2 95751762 TYIMOLJFMUBRTB-SNVBAGLBSA-N 208.213 1.473 0 40 BDAB CCNC(=O)NCCOCc1ccccc1 96446226 SAQGMIBXXVYYKT-UHFFFAOYSA-N 222.288 1.522 0 40 BDAB Nc1cc(OC(F)(F)F)cc(F)c1N 169800713 ATQQMIXNXLERPV-UHFFFAOYSA-N 210.130 1.889 0 40 BDAB COc1ccc(C(=O)Nc2nc[nH]n2)cc1 5729785 IDKGIJILPKIXMP-UHFFFAOYSA-N 218.216 1.066 0 40 BDAB C/C=C\[C@H](C)C1(C(C)C)C(=O)NC(=O)NC1=O 5080866 PJSDNMFLJOJTPY-SLGIHZDVSA-N 238.287 1.207 0 40 BDAB CC(C)(C)OC(=O)N1CCOCC12CC(=O)C2 307377314 WTULSIHLCDGWLU-UHFFFAOYSA-N 241.287 1.355 0 40 BDAB Cn1ccnc1N1CCN(Cc2ccco2)CC1 575606066 APPAORRKJFDGPT-UHFFFAOYSA-N 246.314 1.335 0 40 BDAB Cc1ccsc1C(=O)NC1=NCCS1 5171758 YWTWRWAGDLGBML-UHFFFAOYSA-N 226.326 1.889 0 40 BDAB O=C(Nc1ncccn1)[C@H]1CCCC[C@H]1C(=O)O 5605207 DCQVFJIHYOTGMA-DTWKUNHWSA-N 249.270 1.306 0 40 BDAB CCOC(=O)/C=C1\Oc2ccccc2[C@]1(C)O 5722614 SBRZYYWEKHKJJN-ZWXCPPHNSA-N 234.251 1.734 0 40 BDAB Cc1cccc(C)c1OC[C@@H](O)CN(C)C 5883955 XZCXFOIIDDPGMK-LBPRGKRZSA-N 223.316 1.605 0 40 BDAB Cc1ccnc(NC(=S)NC2CC2)n1 13786257 VILLDQWNZOGDMG-UHFFFAOYSA-N 208.290 1.234 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccc2c(c1)CCO2 166459896 FPVCKVJIKXWQKN-NWDGAFQWSA-N 247.294 1.098 0 40 BDAB CCCCn1c(NN)nc2ccccc2c1=O 168717876 JUPXBFBMUHDKTH-UHFFFAOYSA-N 232.287 1.482 0 40 BDAB CC[C@H](C)NC(=O)Cn1cnc2ccccc21 5199032 ARGNHFMJXLRCJR-JTQLQIEISA-N 231.299 1.951 0 40 BDAB C[C@@H](CO)NC(=O)Cc1ccc2c(c1)CCCC2 35205139 JIDBFZUICQRRQB-NSHDSACASA-N 247.338 1.605 0 40 BDAB O=c1c2ccnn2ccn1CC1CCC1 1775995291 MHYXSLRDEJRCOJ-UHFFFAOYSA-N 203.245 1.296 0 40 BDAB COC(=O)c1cc2ccc([N+](=O)[O-])cc2n1C 166546017 XRIKCWJOYRAROW-UHFFFAOYSA-N 234.211 1.873 0 40 BDAB NC[C@@H](O)c1c(Cl)cccc1Cl 20216671 QGRKTIWYKAIGEL-SSDOTTSWSA-N 206.072 1.986 0 40 BDAB in-vitro NC(=O)CSc1ccc(-c2ccccn2)nn1 4358022 IFLHPRIVHOBPLD-UHFFFAOYSA-N 246.295 1.116 0 40 BDAB CN(CCc1ccncc1)c1ncccn1 264315968 FFZFTTOYZNREAF-UHFFFAOYSA-N 214.272 1.551 0 40 BDAB CC(=O)CCC1C(=O)CC(C)(C)CC1=O 100474475 WEKUHYLZXWCHEE-UHFFFAOYSA-N 210.273 1.930 0 40 BDAB COC[C@@H](C)NC(=O)COc1ccccc1F 40456904 QHSXQSAETHDDHZ-SECBINFHSA-N 241.262 1.356 0 40 BDAB CC(C)c1ccccc1NC(=S)NN 20426673 OHSGYRCXZGEYHU-UHFFFAOYSA-N 209.318 1.970 0 40 BDAB in-vitro CC[C@H](C)N1CCN(C(=O)c2ccco2)CC1 355251 FPYLXVNEFKKEOU-NSHDSACASA-N 236.315 1.836 0 40 BDAB O=C(Nc1ccccc1C(=O)O)C1=NN=CC1 98318 ZMOZLLODXPTQNF-UHFFFAOYSA-N 231.211 1.154 0 40 BDAB COCCOCCCOc1ccc(CN)cc1 37050932 UPEZWOHZNBQSAX-UHFFFAOYSA-N 239.315 1.577 0 40 BDAB O=C1C[C@@H]2CCC[C@@]23CC2(CCN13)OCCO2 1617744 GUSUALGHELVILR-CMPLNLGQSA-N 237.299 1.295 0 40 BDAB CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)O 1653021 ZULOUGGNZOVTOV-GWCFXTLKSA-N 249.310 1.845 0 40 BDAB CCOC(=O)[C@@H](C(=O)OC)[C@H](C)CC 1713982 IGWULOKWAIOXOF-HTQZYQBOSA-N 202.250 1.385 0 40 BDAB COC(=O)C1=NO[C@H]2CCCCCC[C@@H]12 4269518 JAZIKWSZZFMXNO-BDAKNGLRSA-N 211.261 1.885 0 40 BDAB CN(C)CC(CN(C)C)[C@@H](O)c1ccccc1 6371917 SQIRUSMYBMFOTE-AWEZNQCLSA-N 236.359 1.459 0 40 BDAB CN[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1 37240668 IMEMNAWEPMLHLD-SNVBAGLBSA-N 236.315 1.502 0 40 BDAB in-vitro C[C@@H]1CCCN(c2ccc(CN)cn2)C1 21954105 UJKIIDCDVROYAU-SNVBAGLBSA-N 205.305 1.777 0 40 BDAB CCCC(=O)Nc1ccc2c(c1)CC(=O)N2 8803817 IPPGMQYLWVBMMU-UHFFFAOYSA-N 218.256 1.920 0 40 BDAB CCCS(=O)(=O)Nc1cccc(N)c1 22143534 LPMNLIMUVRBXNG-UHFFFAOYSA-N 214.290 1.421 0 40 BDAB in-vitro COc1ccccc1OCCNC1CC1 20525238 HLVCVSCYDWMBRE-UHFFFAOYSA-N 207.273 1.826 0 40 BDAB O=C1CC(Cc2ccccc2)CC(=O)N1 33646673 ZBSZDPUOBXDFSR-UHFFFAOYSA-N 203.241 1.282 0 40 BDAB Cc1ccc(CNC[C@H]2CN(C)CCO2)c(C)c1 105472668 AACGGERZZDRTLZ-HNNXBMFYSA-N 248.370 1.724 0 40 BDAB c1cc(CNC[C@H]2CN(C3CC3)CCO2)ccn1 106379690 YHSZCBOBLJODIW-AWEZNQCLSA-N 247.342 1.034 0 40 BDAB N[C@H](C(=O)NCc1cccnc1)c1ccccc1 34758201 HHIAXGSGTXSVOA-ZDUSSCGKSA-N 241.294 1.398 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H](C)C(N)=O)C1(C)C 26082942 STGNJNAARLKGGD-IVZWLZJFSA-N 239.315 1.642 0 40 BDAB CC[C@H](Sc1nccn1C)C(=O)O 10382579 UQPJZFOMRSFFCO-LURJTMIESA-N 200.263 1.375 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)NCC(C)C)C(=O)OC 2435866 KLPMXYNKWISGBG-ZJUUUORDSA-N 244.335 1.529 0 40 BDAB biogenic c1cc(CNCC[C@@H]2CCCO2)ccn1 37988758 WICCDJHSWSRGIX-LBPRGKRZSA-N 206.289 1.740 0 40 BDAB C[C@H]1CN(C(=O)Nc2ccccc2)CCO1 12906175 CZLZXSIXSSWECV-JTQLQIEISA-N 220.272 1.939 0 40 BDAB NC[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O 62706075 FOKBQTJMIAJJJU-ZCFIWIBFSA-N 233.189 1.306 0 40 BDAB Cc1cc(C(=O)N2CCOCC2)ccc1F 63059878 SRVRDDPDPSCAGX-UHFFFAOYSA-N 223.247 1.607 0 40 BDAB C[C@@H](c1ccc(C(=O)O)o1)S(C)(=O)=O 62702065 SJMALUXXLVJZBA-YFKPBYRVSA-N 218.230 1.083 0 40 BDAB OC[C@@H]1CNC[C@@H]1c1ccc(Br)o1 409422876 LPMHZQWBOLYQLI-BQBZGAKWSA-N 246.104 1.337 0 40 BDAB COCCN(Cc1nc(C)no1)CC(C)C 65575403 UMDCBOBPEHRZOJ-UHFFFAOYSA-N 227.308 1.482 0 40 BDAB Cc1nc2nc(C(=O)O)cc(C(C)(C)C)n2n1 4975448 AUHONFBDHGEDQU-UHFFFAOYSA-N 234.259 1.428 0 40 BDAB C[C@@H](CNC(=O)c1cccs1)n1cncn1 4988366 QQMBWFZPMWEYOR-QMMMGPOBSA-N 236.300 1.331 0 40 BDAB COc1cc(=O)[nH]cc1Br 82380804 IBSZUOVAWOLIED-UHFFFAOYSA-N 204.023 1.146 0 40 BDAB in-vitro CCOc1cc(CNC)ccc1OCC(=O)O 62717024 PITXAHFJFYKJNX-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB N[C@@H](Cc1ccc(F)cc1Cl)C(=O)O 19484913 BCUFAMXOPAUSIP-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB in-vitro CC(C)OCCC(=O)Nc1ncccc1F 97110792 KTPXURWQVLCJQS-UHFFFAOYSA-N 226.251 1.974 0 40 BDAB C[C@@]1(C(N)=O)CCCCN1Cc1cncs1 97113961 UDLFTESFWXPEFB-NSHDSACASA-N 239.344 1.373 0 40 BDAB CCOc1cccc(NC(=O)c2cc[nH]n2)n1 76093409 OOFCAILXJDWNSY-UHFFFAOYSA-N 232.243 1.456 0 40 BDAB CC[C@](C)(O)CNC(=O)CCOC(C)C 72304444 QYYROXIRDLCAOH-NSHDSACASA-N 217.309 1.079 0 40 BDAB COC[C@H](NC(=O)N[C@@H]1C[C@H]1C)c1ccco1 84688880 QSRMQHCNERCQAP-BBBLOLIVSA-N 238.287 1.675 0 40 BDAB O=C(N[C@@H](CO)c1ccccc1)C1=COCCC1 95994440 KYMKSWZOXOLCKC-ZDUSSCGKSA-N 247.294 1.531 0 40 BDAB Cc1ccccc1-c1cc(C(N)=O)[nH]n1 75337333 SVASFGBFHACAMF-UHFFFAOYSA-N 201.229 1.484 0 40 BDAB O=C(O)Cn1cnc(-c2ccc(F)cc2)cc1=O 61966044 ZKTIZQASEAPNCS-UHFFFAOYSA-N 248.213 1.134 0 40 BDAB COCCNC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C 36704207 ALEXQCVIKWQWQU-MXWKQRLJSA-N 244.404 1.922 0 40 BDAB Cn1cc2c(n1)CNC[C@H]2COCC1CC1 306139718 TYFKIEJMRXXIDH-JTQLQIEISA-N 221.304 1.034 0 40 BDAB NC(=O)c1c(-c2ccccc2F)noc1N 35572268 YBJIHKSYSNTYKQ-UHFFFAOYSA-N 221.191 1.162 0 40 BDAB COCCN(C)c1cccc([C@@H]2CCCN2C)n1 72386847 IYSOYMWKCZAVGX-ZDUSSCGKSA-N 249.358 1.931 0 40 BDAB CCCN(CCC)c1ccc(C(N)=O)cc1N 35330418 KUVXNOGORKHSQK-UHFFFAOYSA-N 235.331 1.994 0 40 BDAB CSc1nc(Cl)cc(N2CC[C@H](O)C2)n1 79439597 QDIGBHPATKBOME-LURJTMIESA-N 245.735 1.423 0 40 BDAB Nc1ccc(I)cc1CO 34251180 QSHYKMOLPBKEKQ-UHFFFAOYSA-N 249.051 1.366 0 40 BDAB CC(C)(C)OC(=O)CC(=O)c1ccccn1 34117012 QYHGZWSSSIUDOB-UHFFFAOYSA-N 221.256 1.996 0 40 BDAB Cc1ccc(NCC2(O)CCNCC2)cc1C 71545146 MGJBGAZULFDMKO-UHFFFAOYSA-N 234.343 1.830 0 40 BDAB O=C1N(c2cccc(F)c2)CC[C@]12CCCNC2 44136474 SDAKOXHRBZROKO-AWEZNQCLSA-N 248.301 1.932 0 40 BDAB CN1CCC[C@H](c2cncc(N(C)C)n2)C1 72381278 SMQZPISRUTZHRD-JTQLQIEISA-N 220.320 1.352 0 40 BDAB CN1CC[C@@H](Sc2ccncc2)C1=O 89375068 HLYYFYBBXZJYSQ-SECBINFHSA-N 208.286 1.404 0 40 BDAB CO[C@H]1CCNC[C@H]1Cc1ccc(F)cc1 221730882 AWWJMFICYRIVQT-YPMHNXCESA-N 223.291 1.993 0 40 BDAB Cc1ccccc1-c1nn(C)c(N)c1C(=O)O 222652261 ZVIMAXRIGFKKSY-UHFFFAOYSA-N 231.255 1.676 0 40 BDAB COc1cc(OC)cc(C(=O)c2ncco2)c1 43210575 HFSSAIKTKAACQL-UHFFFAOYSA-N 233.223 1.923 0 40 BDAB Cc1cccc([C@@H]2CCN[C@H]2C(=O)O)c1 83985826 RWHQLPIVMHQXDY-WDEREUQCSA-N 205.257 1.525 0 40 BDAB COC(=O)c1oc2ccc(N)cc2c1OC 96510799 HUANNLMLAMOIJP-UHFFFAOYSA-N 221.212 1.810 0 40 BDAB CCCn1cccc([C@@H]2CCCN2)c1=O 96510362 GWKLBOOAGSLXNH-NSHDSACASA-N 206.289 1.683 0 40 BDAB O=C(NOCc1ccccn1)C1CCCC1 97094987 IFGRTDPYNCTPBX-UHFFFAOYSA-N 220.272 1.820 0 40 BDAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1 96041394 FOQIRWRTPLHFLG-BFHYXJOUSA-N 248.326 1.460 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1ccc(C)cc1 96525971 DDMKFWWJCORITA-WDEREUQCSA-N 204.273 1.226 0 40 BDAB O=C(c1cccnc1)N1CCc2ncncc2C1 96122701 ZHPXFAHSMGMMGI-UHFFFAOYSA-N 240.266 1.070 0 40 BDAB O=C(O)c1cnc2cc(Cl)cnc2c1O 96320798 ZZQDUJFUSYCSCD-UHFFFAOYSA-N 224.603 1.687 0 40 BDAB CO[C@H]1CN(CC2CCCC2)Cc2ccnn2C1 247904006 WOHINVVYMXZEIL-AWEZNQCLSA-N 249.358 1.904 0 40 BDAB OCCSc1nc(CC2CCCC2)n[nH]1 31798132 VXDRPGJRZVCXMN-UHFFFAOYSA-N 227.333 1.622 0 40 BDAB NC(=O)[C@@H]1CCCN1c1ncnc2ccccc12 70790092 MVIFFIBCPFIIIU-NSHDSACASA-N 242.282 1.084 0 40 BDAB CCOc1ncc(NC(C)=O)c(OCC)n1 96098730 BDMVQLHQEHCTDZ-UHFFFAOYSA-N 225.248 1.232 0 40 BDAB CO[C@]1(CNC(=O)c2ccoc2)CCSC1 96097647 IBCLIOGAGIXLEL-NSHDSACASA-N 241.312 1.532 0 40 BDAB Nc1ncc(Br)c(O)c1Cl 575606950 WJJBRXAOZQLWPY-UHFFFAOYSA-N 223.457 1.785 0 40 BDAB COC(=O)CCc1ccc(O)cc1OC 96024883 KMSVLXMSEDRKRN-UHFFFAOYSA-N 210.229 1.506 0 40 BDAB in-vitro Cc1ncn(CC(=O)N(C)Cc2ccco2)c1C 79100021 JBUPUMRTOPLSIC-UHFFFAOYSA-N 247.298 1.752 0 40 BDAB COCOc1ccc(C(=O)O)c(F)c1 145682082 XVQYIEQPCBTKAI-UHFFFAOYSA-N 200.165 1.507 0 40 BDAB COC(=O)c1ccc(OC(C)=O)cc1F 12358643 IJNFVKQEKFGOEE-UHFFFAOYSA-N 212.176 1.538 0 40 BDAB O=C(O)CSc1[nH]nc2c1CCCC2 16138118 CLJHJUSMXDLXSK-UHFFFAOYSA-N 212.274 1.465 0 40 BDAB NNCCc1ccc(Br)cc1 19269027 NYYBSRBAMXVFQR-UHFFFAOYSA-N 215.094 1.455 0 40 BDAB O=C(O)CS(=O)(=O)Cc1cccc(Cl)c1 19471051 VPNKODKYQKMFEQ-UHFFFAOYSA-N 248.687 1.339 0 40 BDAB c1cc([C@H]2CCCN(Cc3ncc[nH]3)C2)ncn1 257235812 GZPARSIZURAQAN-NSHDSACASA-N 243.314 1.579 0 40 BDAB CCn1cc(CN(C)C(=O)c2ccncc2)cn1 28222107 KDLXIVZVHPLYTR-UHFFFAOYSA-N 244.298 1.570 0 40 BDAB O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1Cc2c[nH]nc2C1 880084936 ZLJRSXLSXNKJNN-PTOFAABTSA-N 247.298 1.067 0 40 BDAB O=Cc1ccccc1OCCCN1CCNCC1 19798088 NQJZWOCAINNKKS-UHFFFAOYSA-N 248.326 1.173 0 40 BDAB C[C@@H](NC(=O)c1cccnc1)[C@H]1CCCNC1 50162689 GIGYHFREGREKMT-MNOVXSKESA-N 233.315 1.200 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)C(=O)O)cc1 85425 LUQFCOKRPYVJGV-MRVPVSSYSA-N 207.229 1.198 0 40 BDAB CCc1nnsc1C(=O)N1CCCCC1 40473636 JYIRVLRXLVSDAA-UHFFFAOYSA-N 225.317 1.727 0 40 BDAB Cc1cccc(N2CCN([C@H](C)C(=O)O)CC2)c1 11864939 RHWGLSAFYRJHKR-GFCCVEGCSA-N 248.326 1.590 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc2c(c1)CCO2 32795166 BLVJXUIMIKTAII-SECBINFHSA-N 235.283 1.386 0 40 BDAB OCCCCCn1cnc2c(=S)[nH]cnc21 1580905 GHNRAQQJRHTDSM-UHFFFAOYSA-N 238.316 1.651 0 40 BDAB CCC1(CC)C(=O)C(=O)N(c2ccccc2)C1=O 1672819 VSEHJVDPYBDZIH-UHFFFAOYSA-N 245.278 1.935 0 40 BDAB CCCC[C@]1(C(C)C)C(=O)NC(=O)N(C)C1=O 1715230 CVOWXMXOIWCFMQ-LBPRGKRZSA-N 240.303 1.527 0 40 BDAB Cc1ccc(P(=O)(O)O)cc1Cl 1870294 NMXDAIBQNUHEHE-UHFFFAOYSA-N 206.565 1.451 0 40 BDAB CCOCCN(C=O)c1ccccc1OC 2193636 LHALPGKWUXEYRV-UHFFFAOYSA-N 223.272 1.695 0 40 BDAB O=C(Nc1ccccc1)c1[nH]nc2c1CNCC2 42783986 ICXQSFQNYROKJX-UHFFFAOYSA-N 242.282 1.308 0 40 BDAB COc1ccccc1CC(=O)Nc1nc(C)no1 42702449 HFKYNJPJRWLVGB-UHFFFAOYSA-N 247.254 1.568 0 40 BDAB CCCNC(=O)Nc1ccccc1C(N)=O 3135921 UTDVMIWCUZXFMR-UHFFFAOYSA-N 221.260 1.317 0 40 BDAB CCn1c(C)[n+](C)c2cc(C=O)ccc21 3167977 WKDRTBPSAOFHGA-UHFFFAOYSA-N 203.265 1.607 0 40 BDAB C[C@H]1CNCCN1C(=O)C1CCCCC1 54370313 VSXVMLBFACPHMD-JTQLQIEISA-N 210.321 1.387 0 40 BDAB CCC[C@H]1CCCN(C[C@@H](O)COCC)C1 107517214 XDIKIVYATUGJNT-QWHCGFSZSA-N 229.364 1.896 0 40 BDAB C[C@@H](C(=O)Nc1cccnc1)n1cccn1 44695753 ICMBBQDFDSWAOH-VIFPVBQESA-N 216.244 1.478 0 40 BDAB C[C@@H]1CCCCN1Cc1nnnn1C1CC1 44995209 HVPGQNBPGOIZSW-SECBINFHSA-N 221.308 1.382 0 40 BDAB O=c1c(Cl)nsnc1N1CCCCC1 27987495 OUOXTNKILJYUKS-UHFFFAOYSA-N 231.708 1.542 0 40 BDAB CCN1CCC[C@H]1CNCc1cnc(NC)nc1 62718409 WMOSZVFCECTHLB-LBPRGKRZSA-N 249.362 1.092 0 40 BDAB CC(=O)Nc1nnc(SCCN(C)C)s1 3363395 YESCEJFTPCKVHB-UHFFFAOYSA-N 246.361 1.150 0 40 BDAB CCCNC(=O)COC(=O)c1cc(C)ccc1C 3320865 VTUFIVBOJSQFKS-UHFFFAOYSA-N 249.310 1.986 0 40 BDAB COc1ccc(C(=O)[C@@H]2CCCN2)cc1C 11630665 KZXYNEFWZFRCRN-NSHDSACASA-N 219.284 1.938 0 40 BDAB Cn1c2ccccc2c2ncnc(NN)c21 408712507 YQZNLOXUJQGLBI-UHFFFAOYSA-N 213.244 1.407 0 40 BDAB CC(C)NC(=O)N[C@@H]1CCN(c2ccccc2)C1 72270012 YKECNSGWXVHNKQ-GFCCVEGCSA-N 247.342 1.973 0 40 BDAB NC(=S)NNc1cccc(Br)c1 8873664 WVRBZVCWCFGIHP-UHFFFAOYSA-N 246.133 1.609 0 40 BDAB Cn1ncc(-c2cc(N)[nH]n2)c1C(F)(F)F 4003170 SYRXUKFLAQWAOJ-UHFFFAOYSA-N 231.181 1.411 0 40 BDAB Cc1cccc(NCN2C(=O)NC(C)(C)C2=O)c1 4121845 DDPBEWBNCCBWMQ-UHFFFAOYSA-N 247.298 1.695 0 40 BDAB O=[P@@H](O)C[C@H](c1ccccc1)[P@@H](=O)O 13810113 MHNOFMGKCCXSFD-MRVPVSSYSA-N 234.128 1.662 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1Cc1ccccc1 65576038 AWEPXQFDVCVBBB-GFCCVEGCSA-N 239.340 1.653 0 40 BDAB O=c1ccc2ccc(O[C@H]3CCCNC3)cc2o1 14631808 ZBGPCBWXZLBFHQ-LBPRGKRZSA-N 245.278 1.924 0 40 BDAB CC(C)(C)SCCNC(=O)[C@H]1CCOC1 66735303 YGXLCYFGPFIBKR-VIFPVBQESA-N 231.361 1.671 0 40 BDAB C[C@@H](C(=O)N1CC[C@@H](CN(C)C)C1)n1cccc1 96004700 CXZBEOXRJWEUES-STQMWFEESA-N 249.358 1.459 0 40 BDAB Cc1ccc([C@@H](C)N2CCNCC2)cc1 19735588 CPMJSSANBOUJPZ-GFCCVEGCSA-N 204.317 1.961 0 40 BDAB CCOC(=O)c1c(C)nc(Cl)nc1C 91692273 QWWCHVHQVYFMJU-UHFFFAOYSA-N 214.652 1.924 0 40 BDAB Cc1n[nH]c(C(=O)NCc2ccccc2)c1C 82305085 WTSWWXKSMNUJAJ-UHFFFAOYSA-N 229.283 1.957 0 40 BDAB CC(C)CC(=O)N1CCC[C@H]([C@@H](C)N)C1 69725118 YJWPUCDOXDYKGG-MNOVXSKESA-N 212.337 1.618 0 40 BDAB COC(=O)[C@@]1(C)C[C@H](C)C(OC)(OC)C1 217895482 LCHHFKPTCILQLP-WPRPVWTQSA-N 216.277 1.585 0 40 BDAB Cc1cncc(/C=C/C(=O)N2CCC[C@@H]2CO)c1 95443632 PXKIABBYLCDLDH-MUBLQREKSA-N 246.310 1.387 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](O)C[C@H]21 95743318 JOQARDREEYWBHS-OPRDCNLKSA-N 227.304 1.767 0 40 BDAB in-vitro C[C@H](C(=O)N1CCCOCC1)C(F)(F)F 79809073 CDLNAUOWENMJPD-SSDOTTSWSA-N 225.210 1.434 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CCC[C@@H]2C1 89765047 GMKXRMGUZHDMMQ-GHMZBOCLSA-N 232.283 1.247 0 40 BDAB Cn1nccc1C(=O)Nc1cc(C(C)(C)C)n[nH]1 75572933 NGNHFRNRMVMTOD-UHFFFAOYSA-N 247.302 1.693 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1c[nH]c2ccccc12 60071047 OIEPJMKNELSSMZ-BXKDBHETSA-N 216.240 1.437 0 40 BDAB Clc1nc2cncc(Br)n2n1 306427807 LPIZGBOTYQBZJV-UHFFFAOYSA-N 233.456 1.540 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NC1CCC(C)CC1 408707077 JFOYIIYUWRVCMU-YVNMAJEFSA-N 240.347 1.596 0 40 BDAB CCNC(=O)Nc1ccc(O)c(C(=O)O)c1 36949205 WRURXKIMOPJHSW-UHFFFAOYSA-N 224.216 1.232 0 40 BDAB Cc1cccc2c1C1(CCOCC1)C(=O)N2 521396024 GNQMFVXUKHIWHZ-UHFFFAOYSA-N 217.268 1.995 0 40 BDAB Nc1nc(Cl)cc(-c2cccnc2)n1 72193101 YEIFOUZXXWSCAS-UHFFFAOYSA-N 206.636 1.774 0 40 BDAB Cc1cccc([C@@H]2CN(C(=O)C(C)C)CCO2)n1 72383253 YVJJRSTZCPCOKK-ZDUSSCGKSA-N 248.326 1.946 0 40 BDAB COC1(OC)C[C@@](C)(C(=O)O)C[C@@H]1C 217895785 VZFTWKASRNGCDJ-CBAPKCEASA-N 202.250 1.496 0 40 BDAB Cc1cc(C(=O)NCc2cccnc2C)on1 529883329 OWAZCSALQUDZHO-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB C[C@@H]1CN(C(=O)Cc2ccsc2)CCO1 32901046 DTRKXTDJYFGDLN-SECBINFHSA-N 225.313 1.538 0 40 BDAB CC(C)CCn1c(=O)oc(=O)c2cccnc21 38409981 QDBOSPXDVWNBOF-UHFFFAOYSA-N 234.255 1.396 0 40 BDAB CC(C)N(C(=O)CN)[C@H](C)c1ccccn1 79421797 KGHHYZITXYEQKX-SNVBAGLBSA-N 221.304 1.338 0 40 BDAB C[C@H](c1cnccn1)N(C)C1CCNCC1 72203844 ZSDRVHYYBUTYDC-SNVBAGLBSA-N 220.320 1.221 0 40 BDAB Cc1nc(C(=O)O)cc([C@@H]2CCCN(C)C2)n1 72344040 NSFDCWYYCJXMPJ-SECBINFHSA-N 235.287 1.292 0 40 BDAB COC[C@@H](NCc1ccn[nH]1)c1ccc(C)o1 80237380 QQHAGTNALYMHKO-LLVKDONJSA-N 235.287 1.788 0 40 BDAB O=C(O)[C@@H]1CCNC[C@@H]1C1CCCCC1 82953702 RMYNXWGIAILSQP-GHMZBOCLSA-N 211.305 1.877 0 40 BDAB CC(C)C(=O)CNC(=O)[C@@H](C)c1cccnc1 135127001 VNQLUKUQOJYXNL-JTQLQIEISA-N 234.299 1.526 0 40 BDAB N[C@H]1CCCn2c1nnc2C(F)(F)F 84383250 QNMRNIYWGJIYDX-BYPYZUCNSA-N 206.171 1.091 0 40 BDAB COC(=O)CC(=O)[C@@H](C)c1ccccc1 48623110 OGKWBEZBGZPJGJ-VIFPVBQESA-N 206.241 1.922 0 40 BDAB c1cc(-n2cnnc2)ccc1CN1CCOCC1 45958043 CHSGUHPRTJKZIB-UHFFFAOYSA-N 244.298 1.100 0 40 BDAB S=C(NCc1cccnc1)Nc1ccncc1 223938936 TZURGUMJAAVWDY-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB Cc1cc2nc(C)n(CCCO)c2cc1N 223770910 ICAAOFMSFOWEFB-UHFFFAOYSA-N 219.288 1.618 0 40 BDAB O=C(CN1CCCC1=O)Nc1ccccc1F 48375520 PFGMBBMGFLWETC-UHFFFAOYSA-N 236.246 1.387 0 40 BDAB O=C(Cc1ccccc1)OC[C@@H]1CCNC1 42768770 QIOVMJIPKJFFOD-GFCCVEGCSA-N 219.284 1.382 0 40 BDAB COC(=O)NC[C@@]1(O)CCOc2ccccc21 85470301 QQWZWMOODABJIC-LBPRGKRZSA-N 237.255 1.013 0 40 BDAB Cc1csc(Cn2cnccc2=O)n1 95418417 QACWSAIHWHMNDC-UHFFFAOYSA-N 207.258 1.057 0 40 BDAB CS(=O)(=O)Cc1c(N)ccc2ncccc12 96532745 BXSCOJKWIYKYLH-UHFFFAOYSA-N 236.296 1.362 0 40 BDAB NC(=O)c1cc(Br)c(Cl)o1 96509865 OMBVFUKSUAIOQW-UHFFFAOYSA-N 224.441 1.794 0 40 BDAB C[C@H](CO)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 238857048 XWGPEURLQQDWEV-WXCVZDNMSA-N 209.333 1.782 0 40 BDAB COC(=O)c1cc2c(Cl)ncnc2n1C 95762421 CQKNGJFYCSWIRI-UHFFFAOYSA-N 225.635 1.408 0 40 BDAB CN(C)C1CN(c2ccc(C(F)(F)F)nn2)C1 96492841 XNRBHYXCWWCDEY-UHFFFAOYSA-N 246.236 1.246 0 40 BDAB O=C(Nc1cnccn1)[C@@H]1COc2ccccc21 97379901 FXFIBQDSQUBIDZ-SNVBAGLBSA-N 241.250 1.591 0 40 BDAB O=C(O)[C@H]1C(=O)OC[C@H]1c1ccc(F)cc1 242575083 NRFSZYNUYRPNOJ-IUCAKERBSA-N 224.187 1.167 0 40 BDAB Cc1oc2ccccc2c1[C@@H]1NC(=O)CN1C 270467802 YJAPHSMTDQDWPY-CYBMUJFWSA-N 230.267 1.801 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@]3(CCN3C)C2)no1 585101712 ATHXGAQKPVMOOY-CYBMUJFWSA-N 249.314 1.293 0 40 BDAB C[C@@H](C(N)=O)N(C)CCc1ccccc1 48577529 BQWAPJMKJXPEOZ-JTQLQIEISA-N 206.289 1.035 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)Nc1ccncc1 61835068 RDOXPVLWZPHDPB-MRVPVSSYSA-N 222.244 1.521 0 40 BDAB O=C(O)c1noc(Cc2ccccc2)n1 71047823 KQBWXWIVZOMWJJ-UHFFFAOYSA-N 204.185 1.359 0 40 BDAB in-vitro Cc1cccc(-c2nc(N)nc(N)n2)c1 73390 TXXLOPYOLOTHPD-UHFFFAOYSA-N 201.233 1.011 0 40 BDAB CCc1ncnc(N2CC[C@@H](CF)C2)c1F 882841492 XNQQCCXCJNVYBG-QMMMGPOBSA-N 227.258 1.974 0 40 BDAB C[C@H]1C[C@H](OC[C@H](O)CN)CC(C)(C)C1 3865968 KXHDTRSUOYXLSW-AXFHLTTASA-N 215.337 1.537 0 40 BDAB Cc1nc2ccccn2c1-c1nnc(S)n1C 101002048 KGQXVWCFDDZGRR-UHFFFAOYSA-N 245.311 1.727 0 40 BDAB CSC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 642881424 CUYOMCJOLPQSLT-VIFPVBQESA-N 246.376 1.558 0 40 BDAB C[C@@H]1C(=O)Nc2nc(Cl)nc(Cl)c21 238392881 GOPNSKQGMOHPCL-REOHCLBHSA-N 218.043 1.839 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H](F)CN2)C1 258244885 MBRAFFNBVSUIDX-BXKDBHETSA-N 244.310 1.697 0 40 BDAB CN(C)[P@]1(=O)NC[C@@H](C(C)(C)C)CO1 5641845 BDXSHKOCAMFVIF-CLAHSXSESA-N 220.253 1.938 0 40 BDAB COc1ccc([C@@]2(C)CNCCO2)cc1 11803671 BYOVTHPRQFMBDG-GFCCVEGCSA-N 207.273 1.530 0 40 BDAB COc1ccc2c(c1)C[C@H](CCC(=O)O)C(=O)N2 11984780 OELKRQZWPQALKR-QMMMGPOBSA-N 249.266 1.671 0 40 BDAB CC(=O)Nc1nc(C)c2c(n1)CC(C)(C)CC2=O 13610671 FPQUNUSVRSSEKA-UHFFFAOYSA-N 247.298 1.899 0 40 BDAB c1ccc2c(c1)CN[C@H](Cn1ccnc1)CO2 19375590 YFVQBQZOORMJEK-GFCCVEGCSA-N 229.283 1.434 0 40 BDAB CO[C@@H](C)CN(C)C(=O)c1cc(C2CC2)n[nH]1 19455905 CYAAXTPGJFMAIG-QMMMGPOBSA-N 237.303 1.394 0 40 BDAB CC(C)(O)COC(=O)c1ccccc1C(=O)O 205601525 LTLINVWNJJAVGH-UHFFFAOYSA-N 238.239 1.313 0 40 BDAB CSc1nnc2ccc(-c3cccnc3)nn12 4376962 DJUMPDLAYACHLI-UHFFFAOYSA-N 243.295 1.908 0 40 BDAB O=C(C1CCCC1)N1CC[C@H](c2ncon2)C1 239611767 FDXOXLIYEGDJAV-JTQLQIEISA-N 235.287 1.576 0 40 BDAB O=C(Nc1nnc2n1CCS2)C1CCCC1 16890263 BQOYNWDBVCGSMN-UHFFFAOYSA-N 238.316 1.513 0 40 BDAB COc1ccc(NC(=O)NCC(C)C)cn1 10261925 SRTJMLSSOSIXNU-UHFFFAOYSA-N 223.276 1.868 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)[C@@H](C)n1cccn1 40510207 OUCSLKPUWMTUOB-GHMZBOCLSA-N 247.298 1.785 0 40 BDAB CCOC(=O)c1cc(N)ccc1NCCOC 41079785 UPOGUJLKJKFVHA-UHFFFAOYSA-N 238.287 1.504 0 40 BDAB CN(C)C[C@@H]1CCCCN1C(=O)c1ccncc1 66948520 LVGYPZVAEOPDDQ-ZDUSSCGKSA-N 247.342 1.638 0 40 BDAB F[C@@H]1COC[C@@H]1Nc1ncccc1Cl 585298110 PSNQNSGBJSCQTC-SFYZADRCSA-N 216.643 1.884 0 40 BDAB Cc1ccnc(O[C@H]2CCC[C@@H]2N(C)C)n1 585651834 QTAOAVVCXVJHAE-QWRGUYRKSA-N 221.304 1.647 0 40 BDAB c1cn2nccc2c(O[C@H]2CCSC2)n1 585651210 AXAATCGEMRVOMB-QMMMGPOBSA-N 221.285 1.614 0 40 BDAB Nc1nc(C(=O)O)c(C(F)(F)F)s1 20357793 WKLMMGOQPSMWRH-UHFFFAOYSA-N 212.152 1.442 0 40 BDAB in-vitro Nc1ncccc1NC(=O)c1ccccc1 19889264 WDJFDUZGNAXITB-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB CCOC(=O)N1CCN(C(=O)[C@H](C)CC)CC1 40488050 YGZHWEMUCACIKX-SNVBAGLBSA-N 242.319 1.333 0 40 BDAB CC1CCN(CC(=O)N2CCC[C@@H](C)C2)CC1 40473248 SETOSGRMQUJRPN-CYBMUJFWSA-N 238.375 1.977 0 40 BDAB O=C(Nc1nncs1)c1ccccc1F 366754 PVIJYXUXYUQGKX-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB Cn1ccc(NC(=O)CC[C@@H]2CCCO2)n1 46169378 SWDWDKNDTWIJBV-VIFPVBQESA-N 223.276 1.318 0 40 BDAB O=C(CCC(F)(F)F)N[C@H]1CCCNC1 84123416 QMLLYHKEFLYKQC-ZETCQYMHSA-N 224.226 1.197 0 40 BDAB CC1(C)OC(=O)[C@H]2C(=O)O[C@@]3(C)CC[C@@H]1[C@@H]2C3 298273 BOGWRXDLEWNHCD-ZZIUEJKTSA-N 238.283 1.670 0 40 BDAB Oc1ccc(C(=S)N2CCOCC2)c(O)c1 566063 WJTBALZRCZELPY-UHFFFAOYSA-N 239.296 1.106 0 40 BDAB C[C@H]1CN(C)[C@H](C)C[C@@H]1n1nc(O)cc1N 1073007 KERAHEXBXSFFAC-YIZRAAEISA-N 224.308 1.072 0 40 BDAB CC[C@@H](C(=O)NC(=O)NOC)c1ccccc1 1676392 HWIGOCCSUAXFNM-SNVBAGLBSA-N 236.271 1.567 0 40 BDAB N[C@]1(C(=O)O)CCC[C@H]1c1ccccc1 1702666 RULYYVOPNAPNTJ-CMPLNLGQSA-N 205.257 1.736 0 40 BDAB O=C(O)C[C@@H]1Cc2ccccc2[C@H]1C(=O)O 1709111 UJRYLBLNNWQYOF-KWQFWETISA-N 220.224 1.502 0 40 BDAB CCCNC(=O)c1cc2ccccc2oc1=O 2773121 MJEFABMWWTWYIS-UHFFFAOYSA-N 231.251 1.933 0 40 BDAB CN1C(=S)N2CCCN2[C@H]1c1ccccc1 4693833 SAFCXZRPYXDXJO-NSHDSACASA-N 233.340 1.838 0 40 BDAB COc1ccc(NCC(=O)O)cc1Cl 8730572 WTGXHVIIBACXGD-UHFFFAOYSA-N 215.636 1.845 0 40 BDAB Cc1nc(CN[C@@H](C)C(=O)O)cs1 21951756 DQBGNVNMHNJJHS-YFKPBYRVSA-N 200.263 1.014 0 40 BDAB in-vitro COc1ccccc1CN1CC[C@@H](N)C1 37241068 MBAGLGVPJNVVJH-LLVKDONJSA-N 206.289 1.228 0 40 BDAB NC(=O)c1cc(N)ccc1N1CCCCCC1 9238037 RLQWCFACODOLOM-UHFFFAOYSA-N 233.315 1.748 0 40 BDAB Cc1ccc([C@@H]2CC(C(=O)O)=NO2)cc1 12398971 VMLYHAMUXCKCLJ-JTQLQIEISA-N 205.213 1.897 0 40 BDAB in-vitro CCn1cc([C@H]2CC(=O)NC2=O)c2ccccc21 100768766 BUWKQHJLKKRBPG-SNVBAGLBSA-N 242.278 1.791 0 40 BDAB biogenic O=C(NC[C@@H]1Cc2ccccc21)[C@H]1CCCCN1 37566084 SWNAVRLADYNPTB-GXTWGEPZSA-N 244.338 1.585 0 40 BDAB Cc1c[nH]c(CNCC(C)C)c(C)c1=O 58823406 XHBQHHOGRTWQRV-UHFFFAOYSA-N 208.305 1.737 0 40 BDAB CN(Cc1ccncc1)Cc1ccc(CO)o1 97081874 ZBWOJSFPFSSOKM-UHFFFAOYSA-N 232.283 1.799 0 40 BDAB COc1cc(CNC(=O)C2CCCC2)ccn1 12545395 HYUWRFUTDKPJRT-UHFFFAOYSA-N 234.299 1.897 0 40 BDAB CCCCC[C@@H]1C[C@@H](C[C@@H](O)CO)C(=O)O1 12657502 WTJUWWMNQMQFNR-GMTAPVOTSA-N 230.304 1.242 0 40 BDAB biogenic COC(=O)[C@H]1CCCN1c1ccccc1CN 26896328 VIVKLDMTZODPPY-GFCCVEGCSA-N 234.299 1.287 0 40 BDAB O=C(CCc1ccsc1)NC[C@H]1CCCO1 36392808 NGLLZHXTWMKZSO-LLVKDONJSA-N 239.340 1.976 0 40 BDAB COc1cc(NC(=O)c2ccsc2)ncn1 77198995 FXGZZHWLMKQXOP-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB O=c1[nH]nc(CNc2cccc(Cl)c2)[nH]1 36559158 WFLCJMJJWMIPTK-UHFFFAOYSA-N 224.651 1.364 0 40 BDAB Cc1ccoc1C(=O)NCCNc1cnccn1 48303637 XHJUYDGDQKGISO-UHFFFAOYSA-N 246.270 1.220 0 40 BDAB C[C@H](CCO)Nc1ncnc2ccsc12 77987908 VSDFQNGRKJVMNV-SSDOTTSWSA-N 223.301 1.874 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(OC)nc1 12851177 RQABNFIXBGUIIT-QMMMGPOBSA-N 208.261 1.619 0 40 BDAB COc1c(F)cc(C[C@@H](N)C(=O)O)cc1Cl 38529565 POETWVKOXXZPHO-MRVPVSSYSA-N 247.653 1.442 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1cccc(Cl)c1 48903111 BHCBVLXMNDLWJT-SSDOTTSWSA-N 233.720 1.950 0 40 BDAB COc1cc(NS(C)(=O)=O)cc(OC)c1 5234895 IYLTUFBCTFKFPW-UHFFFAOYSA-N 231.273 1.075 0 40 BDAB CCN(C)CCNC(=O)c1cnc(C)s1 65444138 XCRLZRQSSBRPJT-UHFFFAOYSA-N 227.333 1.133 0 40 BDAB Cc1csc(=O)n1CC(=O)N[C@@H](C)C(C)C 14181875 CDMYHLSNVGFPDW-VIFPVBQESA-N 242.344 1.379 0 40 BDAB Nc1nc(-c2cccs2)[nH]c(=S)n1 6589193 QQCDRMIFNKBMPY-UHFFFAOYSA-N 210.287 1.845 0 40 BDAB CCCNCC(=O)Nc1ccc2c(c1)OCO2 7780858 WKAXADHAGLGBMG-UHFFFAOYSA-N 236.271 1.353 0 40 BDAB CCOc1ncccc1C(=O)NCCCOC 68740921 YZECQRQOATXDGQ-UHFFFAOYSA-N 238.287 1.247 0 40 BDAB COC(=O)[C@H](C)N(Cc1cc(C)on1)C1CC1 69587015 CFQZAEZWGKSMHD-VIFPVBQESA-N 238.287 1.509 0 40 BDAB Cc1ccc(O[C@@H](C)CNS(C)(=O)=O)cc1 96428626 BXAAUQXOZZLLMX-JTQLQIEISA-N 243.328 1.312 0 40 BDAB O=c1onc(-c2ccccc2)n1C[C@H]1CCOC1 95392639 SGMVGFJMCKBMQN-SNVBAGLBSA-N 246.266 1.540 0 40 BDAB Cn1ccnc1-c1ccc(-c2nnn[nH]2)cc1 95336036 PNJFKQQDQDUUKY-UHFFFAOYSA-N 226.243 1.267 0 40 BDAB C[C@@H](N[C@@H](C(N)=O)c1ccccc1)C1CC1 73501156 VGSOWOQFMHLTSY-BXKDBHETSA-N 218.300 1.601 0 40 BDAB COC(=O)[C@H](N)c1ccc(C(C)C)cc1 37459801 PAZPQWIZKDTESH-LLVKDONJSA-N 207.273 1.983 0 40 BDAB C[C@@]1(C(=O)NC2CC2)CC(c2ccccc2)=NO1 64555321 XXYVWVBMFUJNTK-AWEZNQCLSA-N 244.294 1.848 0 40 BDAB CCO[C@H](CN)c1cc(OC)ccc1OC 62711874 OJQIMKNDQFHTSQ-GFCCVEGCSA-N 225.288 1.740 0 40 BDAB CC[C@]1(CC(C)C)SC(N)=NC1=O 4486920 NFOPGQVHPIOFBR-SECBINFHSA-N 200.307 1.769 0 40 BDAB COc1ccc2c(c1)OC1(CCNCC1)C[C@@H]2O 36141268 DSFFPTRTIYVQEF-LBPRGKRZSA-N 249.310 1.633 0 40 BDAB CC(C)(C)OC(=O)NOCCCCN 39093267 ULZGCGDOIRDAKD-UHFFFAOYSA-N 204.270 1.182 0 40 BDAB Cn1cnc(-c2cccc(C(=O)O)n2)c1 74208970 VVWUSROLYSVOIU-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB CCC(CC)(CCO)CNC(=O)NC1CC1 72932637 ISPLCUZNQNPXLP-UHFFFAOYSA-N 228.336 1.637 0 40 BDAB c1ccc(-c2ccnc(N3CCOCC3)n2)cc1 72443365 NSSAZHOVRKOSNK-UHFFFAOYSA-N 241.294 1.980 0 40 BDAB O=C(O)c1cc(Cn2cncn2)cs1 40488485 BYCMRCNLSHCWIS-UHFFFAOYSA-N 209.230 1.086 0 40 BDAB NCCOC[C@@H]1CCN(Cc2ccccc2)C1 79390674 TVTJYNDURJBHRQ-CQSZACIVSA-N 234.343 1.484 0 40 BDAB Cc1nnc(SC[C@@H]2CCCN2)s1 43497416 VOIXZQSLLLGXGW-ZETCQYMHSA-N 215.347 1.691 0 40 BDAB CC(=O)Cn1ccc(=O)c2cccc(C)c21 40164140 FWHHKCZTHUITNR-UHFFFAOYSA-N 215.252 1.899 0 40 BDAB c1ccc(Cn2cnnc2C2CCNCC2)cc1 82550452 ZICWVONPOSWXAM-UHFFFAOYSA-N 242.326 1.793 0 40 BDAB COC(=O)C(C)(C)c1ccc(CCO)cc1 44382220 MHPPJDQIHMPUHJ-UHFFFAOYSA-N 222.284 1.672 0 40 BDAB CC[C@@H](C)[C@@H](N)CN(C)CCc1ccncc1 48260175 MSXXWKCWHXGNDA-OCCSQVGLSA-N 235.375 1.929 0 40 BDAB Cc1cnn([C@@H](CN)c2ccc(F)cc2)c1 42915923 CVZSTZVYLDRGST-LBPRGKRZSA-N 219.263 1.879 0 40 BDAB O=C(N[C@H]1CCC12CNC2)OCc1ccccc1 95743043 DAHMZHHMKRRHPQ-LBPRGKRZSA-N 246.310 1.665 0 40 BDAB CN(C(=O)C1=CCCCO1)c1ccnn1C 95971946 HVVKUMDCYJEACQ-UHFFFAOYSA-N 221.260 1.077 0 40 BDAB CCOC(=O)c1nnc(-c2ccco2)o1 96319643 QZWGFIDMLIYDES-UHFFFAOYSA-N 208.173 1.506 0 40 BDAB CNC[C@H]1C[C@@H]1CN1CCc2ccccc21 96509390 YIRZXPHYFPJYHG-CHWSQXEVSA-N 216.328 1.905 0 40 BDAB CCCS(=O)(=O)CCSc1ccncc1 96483162 XEELZBUDAJDGQC-UHFFFAOYSA-N 245.369 1.999 0 40 BDAB Cc1ncn(-c2ccc(Cl)nn2)c1C 51927489 XCBIDCXRYXNUFD-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB in-vitro C[C@H]1C(=O)N(C)CN1c1ncc(Cl)s1 645395759 UKPOMDYINUBXPW-YFKPBYRVSA-N 231.708 1.421 0 40 BDAB CC(=O)N1CCC(c2ccn(C)n2)CC1 575606434 HBTVPXQLATYTOE-UHFFFAOYSA-N 207.277 1.146 0 40 BDAB CSc1ccc(CN(C)CCN)cc1 54417028 LUHAWPSICSUFLP-UHFFFAOYSA-N 210.346 1.799 0 40 BDAB Cc1ccccc1CCC(=O)N1CC[C@@H](CN)C1 51986178 SQZIRGAZNJARNY-ZDUSSCGKSA-N 246.354 1.735 0 40 BDAB CN1CCN(C(=O)/C=C/c2ccccc2F)CC1 58403307 YZNVEGNPSKRFAT-VOTSOKGWSA-N 248.301 1.613 0 40 BDAB O=C(c1cccc2c1OCCO2)N1CCCC1 70266194 HZJABKOZBOQUDZ-UHFFFAOYSA-N 233.267 1.694 0 40 BDAB O=C(O)c1[nH]nc2ccc(OC(F)F)cc12 71623962 REXPARGQDTXNQS-UHFFFAOYSA-N 228.154 1.863 0 40 BDAB CC[C@@H](C)N(C)C(=S)NC[C@H]1CCCO1 95953165 FKLDLVJBZLORPY-NXEZZACHSA-N 230.377 1.770 0 40 BDAB CS[C@H]1CCC[C@@H]1N(C)CCOCCO 76146661 LXPBTSFLLDYSGY-QWRGUYRKSA-N 233.377 1.211 0 40 BDAB CNC(=N)N[C@H](C)c1ccc(C)c(F)c1 87370828 PTBRRXAERXUXPJ-MRVPVSSYSA-N 209.268 1.939 0 40 BDAB Cc1ncnc(C(=O)Nc2nccs2)c1C 1888844448 GXHAMIAVPKWLBG-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB CCOc1cc(C2CNC2)ccc1OC 238269410 MKEIGNJBQYCYAY-UHFFFAOYSA-N 207.273 1.781 0 40 BDAB COc1ccc2c(c1)[C@H]1CCN(C)C[C@H]1OC2=O 5395861 WBFWVYNWPVTOGL-ZWNOBZJWSA-N 247.294 1.653 0 40 BDAB CC(C)Cc1c(O)nc2ccccn2c1=O 12651574 PUOCPGXCZQMDBY-UHFFFAOYSA-N 218.256 1.599 0 40 BDAB NC(=O)c1cc([C@@H]2CCNC2)nc2ccccc12 19695430 ACQBSGILGMNAON-SECBINFHSA-N 241.294 1.411 0 40 BDAB CCOC(=O)CSC[C@@H](C)C(=O)OC 1577231 ZENGWAYQFNGIDW-SSDOTTSWSA-N 220.290 1.092 0 40 BDAB CC(C)[C@@H](C(=O)O)N1C[C@H](C)O[C@H](C)C1 11864491 IVUIOODROCAWAT-AEJSXWLSSA-N 215.293 1.205 0 40 BDAB in-vitro C[C@H]1C[C@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@@H]2O1 1565553269 QURNUONCMYHCLL-USZNOCQGSA-N 239.315 1.049 0 40 BDAB C[C@H](O)/C=C/[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C 205413631 OJGKTHCXUFNMIQ-GAXKPCMCSA-N 228.332 1.472 0 40 BDAB biogenic,in-vitro Cc1ccc(C(=O)N[C@@H]2CC[C@@H]2O)s1 585297294 AOSRXWCTHGINPO-SFYZADRCSA-N 211.286 1.310 0 40 BDAB CCOC(=O)c1cn(C[C@H]2CCCO2)cn1 300841658 DJCMPHCKJWDBTL-SECBINFHSA-N 224.260 1.239 0 40 BDAB O=C(N[C@H](O)C(F)(F)F)OCc1ccccc1 345602 HXWXCYLZKBKLEX-MRVPVSSYSA-N 249.188 1.794 0 40 BDAB CCOC(=O)c1cnc(SC)nc1N(C)C 115206 SWFRATAVGJNRKK-UHFFFAOYSA-N 241.316 1.441 0 40 BDAB Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1 41062845 SAZZTADGKDAIAE-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB in-vitro C[C@H](C1CC1)N(C)C(=O)c1ccc[nH]c1=O 32786924 VSNTZLLIFUFHBY-MRVPVSSYSA-N 220.272 1.245 0 40 BDAB in-vitro O=c1ccccn1C[C@H](O)c1ccccc1 2048466 CENOWDVPZXIWRL-LBPRGKRZSA-N 215.252 1.582 0 40 BDAB N[C@@H](C(=O)O)c1ccc(Br)cc1F 3676827 PXTQJTFUZWXTCL-SSDOTTSWSA-N 248.051 1.673 0 40 BDAB COc1ccc(OCc2nnc3n2CCC3)cc1 408978 LTSKGEFMVOASSJ-UHFFFAOYSA-N 245.282 1.812 0 40 BDAB CCCC[C@@H]1CCC[C@]12NC(=O)NC2=O 4769447 CREVDNMDTCQREG-KCJUWKMLSA-N 210.277 1.555 0 40 BDAB Cn1cccc1C(=O)Nc1ccncc1O 97031897 BDIFORCCEIXPNV-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB CC1(C)OC[C@H]([C@@H]2C[C@H]3OC(C)(C)O[C@H]3O2)O1 22055678 AKKRBVFGAWFTRW-SGIHWFKDSA-N 244.287 1.404 0 40 BDAB in-vitro Cc1cc(N)nc(SCC(=O)OC(C)C)n1 22133204 LCQILQUYWMXUPE-UHFFFAOYSA-N 241.316 1.411 0 40 BDAB O=C(O)CNC(=O)c1ccccc1C(F)(F)F 22148777 ICMKIQQGWGHTGR-UHFFFAOYSA-N 247.172 1.520 0 40 BDAB Cc1cc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)no1 104141788 IHGZQBCJDXDNEH-BCMRRPTOSA-N 246.266 1.685 0 40 BDAB COc1ccc(C(=O)NN2CCCCC2)cc1 998803 GXAQIYKZKYZARX-UHFFFAOYSA-N 234.299 1.826 0 40 BDAB Cc1cccc(/C=C/C(=O)NC[C@H](C)C(=O)O)c1 54310495 LVPLENDHAUESBF-MLRMMBSGSA-N 247.294 1.845 0 40 BDAB Nc1ccc2c(c1)=N[C@@H](c1ccc(F)cc1)N=2 103533529 SEKTTXGBMJHPGL-ZDUSSCGKSA-N 227.242 1.360 0 40 BDAB CC(=O)N[C@@H](C)C(=O)NCCc1ccccc1C 25388845 BXTFYSVMOCRURX-NSHDSACASA-N 248.326 1.178 0 40 BDAB C[C@@H]1Cc2[nH]c(=S)n(C)c(=O)c2S1 26420954 VCOFTNRBTUMBMH-SCSAIBSYSA-N 214.315 1.480 0 40 BDAB COC(=O)CCN(C)Cc1ccc(F)c(F)c1 44380999 UEYKKLXMNFDYFW-UHFFFAOYSA-N 243.253 1.960 0 40 BDAB CCc1cccc(C(=O)NC[C@H](C)O)c1O 95438536 LLFNTLSRHIQORQ-QMMMGPOBSA-N 223.272 1.065 0 40 BDAB CC(=O)OC[C@@H]1C[C@@H]2C[C@@H]1[C@H](OC(C)=O)C2 104125588 BKOAKCPFAVJOOS-NOOOWODRSA-N 226.272 1.527 0 40 BDAB CONC(=O)[C@H](C)Sc1ccc(OC)cc1 48346027 RGQOKIXFRGSBRB-QMMMGPOBSA-N 241.312 1.853 0 40 BDAB Cc1noc(C)c1CN[C@@H](C)c1nccn1C 92328793 BABBCYDOISGMFP-VIFPVBQESA-N 234.303 1.876 0 40 BDAB CNC(=O)c1ccc(OC[C@H]2CCCO2)cc1 13619349 BIGOMLFLTXAVMP-GFCCVEGCSA-N 235.283 1.604 0 40 BDAB C[C@@H]1[C@H](O)CCCN1C(=O)OC(C)(C)C 84249955 ADVNLLSPFSWKPK-RKDXNWHRSA-N 215.293 1.767 0 40 BDAB in-vitro Cc1ccc(NC(=O)NCC(F)F)nc1 97107663 JZRLVJLEQHONQP-UHFFFAOYSA-N 215.203 1.777 0 40 BDAB Cc1ccc(NC(=O)CNCCCO)c(C)c1 6588806 RJCAFDIIRLGSQN-UHFFFAOYSA-N 236.315 1.214 0 40 BDAB O=C(N[C@@H]1CCc2nccn2C1)[C@H]1CC=CCC1 97197805 PZPSVHPFVUEDFR-NWDGAFQWSA-N 245.326 1.670 0 40 BDAB COc1ccccc1CO[C@H]1CCNC1 14632031 PPGYQXXVEXSEEZ-NSHDSACASA-N 207.273 1.574 0 40 BDAB in-vitro C1CC[C@H](CCOC[C@@H]2CCCO2)NC1 14632320 POLNDYKRIKKWTI-NEPJUHHUSA-N 213.321 1.714 0 40 BDAB in-vitro CONC(=O)c1cc(-c2ccc(F)cc2)[nH]n1 36397295 AJEBWDTZUUEYSG-UHFFFAOYSA-N 235.218 1.507 0 40 BDAB COc1ccc(OCC(=O)NC2CC2)cc1 8035071 PAMALGWKVBFWDK-UHFFFAOYSA-N 221.256 1.353 0 40 BDAB COC(=O)CCC(=O)N[C@H]1CCCC[C@H]1C 69416645 RQMCHDSJEPAGLI-ZJUUUORDSA-N 227.304 1.635 0 40 BDAB CCc1ccc(C(=O)N[C@H](C)CCC(=O)O)o1 70310701 FADWAHSKXHZKMM-MRVPVSSYSA-N 239.271 1.825 0 40 BDAB CC(C)CCOC(=O)CNC(=O)C1CC1 84510668 QKAYCAJGSAMTNF-UHFFFAOYSA-N 213.277 1.102 0 40 BDAB Cc1cc(NC(=O)Nc2ccccn2)n(C)n1 95352087 CHRKFYQWOKAXJH-UHFFFAOYSA-N 231.259 1.768 0 40 BDAB Nc1cnc(C(F)(F)F)cc1C(=O)O 95756614 UTORUAWKVSIHOQ-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB O=C(C[C@@H]1CCCO1)Nc1cccc(C(=O)O)c1 95949658 PJFJHMRLHMPKPF-NSHDSACASA-N 249.266 1.892 0 40 BDAB COCc1cc(C(=O)N2CCCCC2)no1 89420318 DBFNTMHWPGELOY-UHFFFAOYSA-N 224.260 1.447 0 40 BDAB O=C(C[C@@H]1CCCO1)NC[C@H]1CCCS1 89598126 GELDRUXIRGMGMJ-VHSXEESVSA-N 229.345 1.567 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)C[C@@H]1CCNC1 89717637 YFVZXACWWSBRNT-NEPJUHHUSA-N 244.338 1.964 0 40 BDAB OC1(c2cscc2Br)CNC1 86553954 BNGFZQDXLBLNDD-UHFFFAOYSA-N 234.118 1.301 0 40 BDAB CC1CCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926436 LGBUOOLBRZNYSG-ZJUUUORDSA-N 239.315 1.602 0 40 BDAB CCCCNC(=O)COc1cccc(N)c1 31896769 AIFXNNCVUSMCPC-UHFFFAOYSA-N 222.288 1.564 0 40 BDAB COC(=O)c1ccc(C(F)(F)CN)cc1 1536214979 ALAFWJLPHKIIHT-UHFFFAOYSA-N 215.199 1.524 0 40 BDAB O=C1NC2(CCNCC2)Nc2ccc(F)cc21 72221245 YJTRKYQLCXMZHK-UHFFFAOYSA-N 235.262 1.061 0 40 BDAB CSc1nc(N)n2nc(-c3ccco3)nc2n1 36427889 APSHQFCMMKRIFB-UHFFFAOYSA-N 248.271 1.083 0 40 BDAB Cc1cc(C)nc([C@@H]2CCCCN2C(=O)CN)n1 72361445 CDWIDQYVSBCBLB-NSHDSACASA-N 248.330 1.106 0 40 BDAB CCCCOc1ccc(C(N)=O)cc1OC 33433634 LXKGTUSZSYZDJE-UHFFFAOYSA-N 223.272 1.973 0 40 BDAB Cc1cc(C(=O)O)n(CC(F)(F)F)n1 39613408 STKSMUMKQNNHCS-UHFFFAOYSA-N 208.139 1.452 0 40 BDAB CCC[C@H](N)CN1CCN(c2ccccn2)CC1 36873548 DKYXFNYIWDCRTP-ZDUSSCGKSA-N 248.374 1.331 0 40 BDAB C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1 39952813 KAVMCHJPDKAJKG-SNVBAGLBSA-N 234.299 1.179 0 40 BDAB O=C(CN1CCCCC1)Nc1cccnc1 75638702 XDWUJXNXHLCABG-UHFFFAOYSA-N 219.288 1.506 0 40 BDAB O=C(Nc1ccc2c(c1)CCO2)[C@H]1CCCO1 31342815 JSKVEEQVLPPFEU-GFCCVEGCSA-N 233.267 1.739 0 40 BDAB COC(=O)[C@H](O)[C@H]1CC[C@@H](C)C1(C)C 216341120 MRGRBKDXSNVYGY-IWSPIJDZSA-N 200.278 1.593 0 40 BDAB CCOC(=O)CN[C@@H](C)c1ccccc1N 216613558 GOBOPXCRJLIGLM-VIFPVBQESA-N 222.288 1.483 0 40 BDAB Cc1cc(NC(=O)CN2CCCCCC2)on1 44896525 CUVGEQQTGCNBRG-UHFFFAOYSA-N 237.303 1.798 0 40 BDAB CC(C)NC(=O)OC[C@H]1CCCCN1 86229864 AKRXOKNMBPRNLU-SECBINFHSA-N 200.282 1.263 0 40 BDAB O=c1cc2n(cc1O)[C@H]1CCCC[C@H]1NC2 40164034 OYXZENZTYWZNNE-ZJUUUORDSA-N 220.272 1.141 0 40 BDAB O=C(C(=O)N1CCCC1)c1ccc2c(c1)CCC2 49831365 CNMQGALPYAYVMT-UHFFFAOYSA-N 243.306 1.980 0 40 BDAB CCn1ccnc1[C@H](N)[C@@H]1CCCOC1 83721110 ZIUURKZUGRXXDW-NXEZZACHSA-N 209.293 1.329 0 40 BDAB COc1cccc([C@@]2(C)NC(=S)N(C)N2)c1 225345588 FUCSSBVSKDFISH-NSHDSACASA-N 237.328 1.192 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2ccc3c(c2)OCO3)C1 225609312 SWAUYCLOTDOUDN-WDEREUQCSA-N 235.283 1.053 0 40 BDAB CCn1cnc(I)c1 147768497 UMAIWQFKZWNINP-UHFFFAOYSA-N 222.029 1.508 0 40 BDAB COC(=O)c1cc2c(c(OC)c1)CCN2 149148988 TXNGSQBGAIUBEG-UHFFFAOYSA-N 207.229 1.450 0 40 BDAB CC(C)Cc1[nH]nc2c1[C@H]1CC[C@@H](C2)N1 96510290 WNHOEAOUEBMLGS-DTWKUNHWSA-N 205.305 1.957 0 40 BDAB C[C@]1(C(=O)O)COCCN1Cc1ccccc1 145922954 DMSDUUQUHYXGOM-CYBMUJFWSA-N 235.283 1.362 0 40 BDAB CCOC1(c2cnn(CC)c2)CCNCC1 96525690 KZKRBQFMYHTBPX-UHFFFAOYSA-N 223.320 1.518 0 40 BDAB COC[C@H](C)C(=O)Nc1ccc2[nH]nnc2c1 96473269 SMNZEMNRWKPDSP-ZETCQYMHSA-N 234.259 1.179 0 40 BDAB CNC(=O)CCOC(=O)c1ccc(F)cc1F 96452553 OGWSPLYDPZQJGN-UHFFFAOYSA-N 243.209 1.258 0 40 BDAB Cc1nsc(C(=O)NC2CCCCC2)n1 96098464 LGMMDYNUGMOFDQ-UHFFFAOYSA-N 225.317 1.909 0 40 BDAB CC(C)(C)OC(=O)N1CC(C(C)(C)CO)C1 238142152 UFAPMPFJEUDVBM-UHFFFAOYSA-N 229.320 1.872 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2C(=O)O 238139464 GMGUVTWUHZJSAF-HLTSFMKQSA-N 241.287 1.717 0 40 BDAB COCCn1cc(-c2nc(CN)cs2)cn1 95093937 LQEFDFWTWPUJGJ-UHFFFAOYSA-N 238.316 1.112 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1[C@H](N)C2 606300450 FHDFHYKWBSUCBY-IVZWLZJFSA-N 226.320 1.876 0 40 BDAB C[C@@H](SCCC(=O)OC(C)(C)C)C(N)=O 252503745 VGLBLFQAXHNCNJ-SSDOTTSWSA-N 233.333 1.325 0 40 BDAB CCN(CC)CCNCc1c(C)nn(C)c1F 256051393 IZRRTWYHIOHBLM-UHFFFAOYSA-N 242.342 1.299 0 40 BDAB O=C(C1CCOCC1)N1CCC(F)(F)C1 345334295 QQTCRCNBVNFGAG-UHFFFAOYSA-N 219.231 1.281 0 40 BDAB OC[C@@H]1CCCN1c1cc(Cl)ncn1 42435220 PQHHCVNVKFWVLZ-ZETCQYMHSA-N 213.668 1.091 0 40 BDAB in-vitro Cc1ccc(C(=O)NCCCN(C)C)c(C)c1 13915955 JKMDGAHJPPAYHG-UHFFFAOYSA-N 234.343 1.985 0 40 BDAB O=C(O)/C=C/c1ccnc(Br)c1 44137820 BOQFDQCKCUCILG-OWOJBTEDSA-N 228.045 1.942 0 40 BDAB O[C@H]1Cc2ccccc2[C@H]1NCc1cccnc1 51188152 PSPZZTWRMQXWQB-LSDHHAIUSA-N 240.306 1.830 0 40 BDAB Oc1cc(CN2CCC[C@H](CF)C2)ccn1 880237268 AKYWNNUHQDGFTL-LLVKDONJSA-N 224.279 1.969 0 40 BDAB Nc1ccnc(Br)c1C(=O)O 95761390 KVJIJXPIWHSDFE-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB in-vitro O=C(N[C@H]1CC[C@H](C(=O)O)C1)C1CC=CC1 85006425 QPYODLXMFBKTMB-UWVGGRQHSA-N 223.272 1.322 0 40 BDAB CC[C@H](C)CN1CCN(c2cccnn2)CC1 95964871 OOTIWUVNQJEEGS-LBPRGKRZSA-N 234.347 1.645 0 40 BDAB CC(C)(C)c1cc(N[C@H]2COC[C@H]2O)on1 952852845 YIJIGPRWZPQKNM-JGVFFNPUSA-N 226.276 1.144 0 40 BDAB COCCNC(=O)[C@H]1C[C@H]1c1ccccc1 2765961 SZBYQPWAECPKOL-RYUDHWBXSA-N 219.284 1.553 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@H]2C[C@@H]2C1 106853590 HABXLQPYOJUDMR-SFYZADRCSA-N 211.261 1.442 0 40 BDAB COc1ccc(/C=C/S(C)(=O)=O)cc1 6018157 ASRRXCMJEGWVQS-BQYQJAHWSA-N 212.270 1.711 0 40 BDAB C[C@@H]1CN([C@@H](CN)c2cccs2)CCO1 22218469 OFMFEVBNWWMEFZ-ZJUUUORDSA-N 226.345 1.469 0 40 BDAB in-vitro CC(C)CC[C@H](C)NC(=O)c1ccc(=O)[nH]c1 32666556 GBXQZLMYCSHRLK-JTQLQIEISA-N 236.315 1.929 0 40 BDAB COc1ccc(O[C@@H]2CCNC2)cc1OC 35090167 HKFDKWBXYUUWSF-SNVBAGLBSA-N 223.272 1.445 0 40 BDAB Cc1nc(-c2ccccc2)oc1C(N)=O 5573155 HWVUBEDCKFTLCQ-UHFFFAOYSA-N 202.213 1.749 0 40 BDAB CC(=O)N(Cc1ccc(C)s1)n1cnnc1 5684639 HCMRAESGKOLBNA-UHFFFAOYSA-N 236.300 1.333 0 40 BDAB COc1ccc(/C=C\[N+](=O)[O-])c(OC)c1OC 17022916 UIAAKXDJMXMFMG-SREVYHEPSA-N 239.227 1.960 0 40 BDAB O=C(c1cc(F)cc(F)c1)N1CCCNCC1 19394804 RXCBYVKGQFQBHX-UHFFFAOYSA-N 240.253 1.400 0 40 BDAB CC[C@H](NS(C)(=O)=O)c1ccccc1OC 30363213 PNXPEQIIYAUEPZ-JTQLQIEISA-N 243.328 1.696 0 40 BDAB CN1C[C@@H](CSc2ccncc2)CC1=O 1565520262 LSLWIDLGYQQTFA-VIFPVBQESA-N 222.313 1.652 0 40 BDAB CN1CCC(B(O)OC(C)(C)C(C)(C)O)CC1 222255227 YGBMZWKHFJIYTB-UHFFFAOYSA-N 243.156 1.129 0 40 BDAB CCOc1c(NCc2ccc(C)cc2)c(=O)c1=O 102514445 YSHAANNFJQCIFM-UHFFFAOYSA-N 245.278 1.602 0 40 BDAB COCCN1CCN(Cc2cccc(C)c2)CC1 40019957 CLAPEJACVFEQBQ-UHFFFAOYSA-N 248.370 1.759 0 40 BDAB Nc1ncccc1C(=O)NCCc1cccs1 50201900 IOMHMFTYRGHWKV-UHFFFAOYSA-N 247.323 1.698 0 40 BDAB COC(=O)CSc1nc(N)nc(C)c1Cl 88738 ZSZGSVUAJXBFPZ-UHFFFAOYSA-N 247.707 1.286 0 40 BDAB CCOC(=O)c1cnc2cccc[n+]2c1Cl 114978 YMMIZDJCVPWJSN-UHFFFAOYSA-N 237.666 1.650 0 40 BDAB Cc1nc(CCCN)sc1C(=O)O 11887529 GQFHNAGWAQRSRP-UHFFFAOYSA-N 200.263 1.041 0 40 BDAB in-vitro Nc1cc(S(=O)O)c2cccnc2c1O 1583354 IVDRTLNQFQZWBV-UHFFFAOYSA-N 224.241 1.103 0 40 BDAB COC(=O)CNC(=O)c1sccc1C1CC1 46438478 JVWHTMDMEXYMIQ-UHFFFAOYSA-N 239.296 1.528 0 40 BDAB N=C(N)Cc1c(F)c(F)c(F)c(F)c1F 2547516 GDRWBCCAPIFUAG-UHFFFAOYSA-N 224.132 1.861 0 40 BDAB N[C@@H]1CSC[C@@H]1OC(=O)c1ccccc1 4061904 DUBRXCIPGRDPFR-ZJUUUORDSA-N 223.297 1.286 0 40 BDAB biogenic COc1ccc([C@@H](O)C(C)(C)C(=O)O)cc1 4262556 OELOAKIFBLVQNF-SNVBAGLBSA-N 224.256 1.839 0 40 BDAB C[C@H]1CCCN(c2ccc(CN)cn2)C1 21954107 UJKIIDCDVROYAU-JTQLQIEISA-N 205.305 1.777 0 40 BDAB CN(C)C(=O)Nc1nnc(-c2ccccc2)o1 59475061 DQKVPYXISMLHQS-UHFFFAOYSA-N 232.243 1.830 0 40 BDAB Cc1ccccc1CC(=O)N1C[C@H](C)N[C@@H](C)C1 70076043 QCKLIBUGLNBZBK-STQMWFEESA-N 246.354 1.746 0 40 BDAB Fc1ccccc1-c1nnc2n1CCNC2 53709443 JGBJGVGSJHDEOD-UHFFFAOYSA-N 218.235 1.187 0 40 BDAB CCCn1nc2[nH]c(=O)cc(C)c2c1C 12397811 YRSYZOYYROHEFM-UHFFFAOYSA-N 205.261 1.751 0 40 BDAB Cc1sc(=O)n(Cc2ccon2)c1C 76062736 ZDVCQXYSIZNKAQ-UHFFFAOYSA-N 210.258 1.563 0 40 BDAB Cc1ccc([C@H](O)[C@H](C)S(C)(=O)=O)cc1 54930695 BKQADOBQCSFBAX-GXSJLCMTSA-N 228.313 1.462 0 40 BDAB Cc1occc1C(=O)NCC(=O)NC(C)(C)C 24288162 COTPSKROBCNDBP-UHFFFAOYSA-N 238.287 1.233 0 40 BDAB Cc1ccccc1CC(=O)N[C@H]1CCCN[C@H]1C 91496291 KBXZSDVFUSDXGW-JSGCOSHPSA-N 246.354 1.794 0 40 BDAB Cc1ccnn1Cc1ccc(C(=O)O)o1 34925064 CRJXXZUQPBLHRU-UHFFFAOYSA-N 206.201 1.531 0 40 BDAB CC1(C)CN(C(=O)CC[C@H]2CCCO2)CCO1 78721442 NTMLPDPQXYVXFO-LLVKDONJSA-N 241.331 1.583 0 40 BDAB Ic1ccn2ncnc2c1 26894585 RHSZXENOJXHZSD-UHFFFAOYSA-N 245.023 1.334 0 40 BDAB O=C(O)COCc1cccc(Cl)c1 57937786 ZIFWYRKGNWMAIA-UHFFFAOYSA-N 200.621 1.941 0 40 BDAB C[C@@H](C(=O)NC(C)(C)C)N1CCSCC1 47988739 UGUNCEKKQLKYLA-VIFPVBQESA-N 230.377 1.338 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1cncs1 97059000 VINOAIUGGGKELU-LBPRGKRZSA-N 239.388 1.915 0 40 BDAB Cc1ocnc1C(=O)OC[C@H]1CC[C@@H](C)O1 97022499 VDRHQYJXMSJLDK-VXNVDRBHSA-N 225.244 1.707 0 40 BDAB CC(C)C(=O)Nc1ccc(CC(=O)O)cc1 11638377 IENCDDAEDZXMHS-UHFFFAOYSA-N 221.256 1.908 0 40 BDAB Cc1ccc2c(c1)c(=O)ccn2CCC(=O)O 62718810 PGNQZNXZSZFJET-UHFFFAOYSA-N 231.251 1.785 0 40 BDAB COCc1cc(=O)oc2cc(OC)ccc12 3438137 NENANOITQFHSDZ-UHFFFAOYSA-N 220.224 1.948 0 40 BDAB C[C@H](Sc1ccccc1)C(=O)NC(N)=O 3520789 UFYCWOVTSXNHIP-ZETCQYMHSA-N 224.285 1.362 0 40 BDAB CCSc1ncc(CN[C@@H](C)C(=O)O)cn1 62717342 MYCBWBNQVMWQSX-ZETCQYMHSA-N 241.316 1.151 0 40 BDAB O=C(Nc1ccc(F)cc1)c1ccc[n+]([O-])c1 8726876 NOQYIWPKPDCSBG-UHFFFAOYSA-N 232.214 1.711 0 40 BDAB O=C(NOCc1ccccc1)[C@H]1CCCO1 70271351 IQCRXWUCMRRAJU-LLVKDONJSA-N 221.256 1.413 0 40 BDAB Cc1noc(N)c1C(=O)OCCOC(C)(C)C 63922938 RIVARCPNKRFJIM-UHFFFAOYSA-N 242.275 1.537 0 40 BDAB Cc1ccc(C)c2c(=O)c(C(=O)O)c[nH]c12 4159144 DJOCEZXDNSFDGF-UHFFFAOYSA-N 217.224 1.843 0 40 BDAB in-vitro CCOC(=O)C1CCN(Cc2ccccn2)CC1 4247620 BGILFJLUTHFTKB-UHFFFAOYSA-N 248.326 1.857 0 40 BDAB Nc1nccnc1C(=O)Nc1ccccc1 14052444 AUTGTAZMHHRJAB-UHFFFAOYSA-N 214.228 1.311 0 40 BDAB CN1CCC[C@@H]1CNC(=O)CC(F)(F)F 65516627 VAGYHHDLERIVKB-SSDOTTSWSA-N 224.226 1.149 0 40 BDAB COc1ccc(CN2C(=O)C(C)=C(C)C2=O)cc1 4602702 MLMNQDLVEJFWMZ-UHFFFAOYSA-N 245.278 1.900 0 40 BDAB Cn1nc2c(c1O)[C@@H](c1cccc(F)c1)CN2 110757763 ZFNNPVUYVOPOJA-SECBINFHSA-N 233.246 1.822 0 40 BDAB COC(=O)C1=NN=C(N)S[C@H]1c1ccccc1 5510722 JYDJCFSJHROVNU-VIFPVBQESA-N 249.295 1.318 0 40 BDAB Nc1nnc(C(F)(F)C(F)(F)F)s1 5756593 NGOZZJNCZLAIPT-UHFFFAOYSA-N 219.138 1.774 0 40 BDAB in-vitro Cc1ccc(CNC(=O)NC2CC2)cc1 9256276 RWRLDNAGDLAWPF-UHFFFAOYSA-N 204.273 1.957 0 40 BDAB COC[C@@H](N[C@@H](C)C(=O)N(C)C)c1ccco1 96013877 DTHUSHMKCYUEIO-VHSXEESVSA-N 240.303 1.033 0 40 BDAB CCOC(=O)CCN(C)[C@H]1C=CCCC1 71904878 OFLVHNQBFWMPAG-NSHDSACASA-N 211.305 1.980 0 40 BDAB Cc1cnn(CCC(=O)O)c1C(F)F 408716587 ONSAIFYWSDRUCS-UHFFFAOYSA-N 204.176 1.604 0 40 BDAB C[C@]12CC=CC[C@@H]1C(=O)N(c1ccccn1)C2=O 26503995 PQVBGRUMZLPJKT-YGRLFVJLSA-N 242.278 1.927 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](CC(=N)N)C1 95762265 MAYMAMPGPJHZGO-VIFPVBQESA-N 241.335 1.960 0 40 BDAB CC(C)Cc1nc(COCc2ncc[nH]2)no1 95990971 FEIFNIHQNKBENM-UHFFFAOYSA-N 236.275 1.708 0 40 BDAB Cc1ccc(C(=O)N(C)CCO)cc1F 32814929 YQYHVLRUOORDQF-UHFFFAOYSA-N 211.236 1.198 0 40 BDAB O=C(NC1=NCCS1)c1ccc2c(c1)CCO2 32795551 VXJQTNSWCYPTGO-UHFFFAOYSA-N 248.307 1.454 0 40 BDAB O=C(Nc1ccccc1)[C@H]1C[C@H]1C(=O)O 37461258 XICQTAZOXSDWQS-DTWKUNHWSA-N 205.213 1.346 0 40 BDAB C[C@@H](NC(=O)CN)c1cccc(Cl)c1 37975723 JTWNXWPOROKFKK-SSDOTTSWSA-N 212.680 1.476 0 40 BDAB O=c1c(=S)[nH]ccn1-c1ccccc1 6817598 AFLDSHGPKSAXHM-UHFFFAOYSA-N 204.254 1.895 0 40 BDAB COC(=O)c1cc2ccc(O)c(OC)c2n1C 218295618 QGWJKFNERUQPKJ-UHFFFAOYSA-N 235.239 1.679 0 40 BDAB Cc1cc(N2CC[C@H](c3n[nH]cc3C)C2)ncn1 72381862 SLOKPYSBEJYHJA-NSHDSACASA-N 243.314 1.810 0 40 BDAB Cc1ncc(-c2noc(-c3cccnc3)n2)cn1 216619632 RHTXAPFSQAMLEK-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CO[C@@H]1CN(C(=O)C2CC=CC2)CC[C@H]1C 188060417 KDZGPEDCMURJMK-ZYHUDNBSSA-N 223.316 1.836 0 40 BDAB CCC1=NO/C(=C2/C=CC=CC2=O)N1C 36020653 PTOBIOOGPVPBEQ-FLIBITNWSA-N 204.229 1.579 0 40 BDAB Cc1nnc(Sc2ccc(N)cc2)n1N 70462266 IJZQMRLVZZLVFP-UHFFFAOYSA-N 221.289 1.034 0 40 BDAB O=C1C[C@@H](C(F)F)Cc2[nH]c(=O)ccc21 217650869 KKCHXDCQYZZHHZ-YFKPBYRVSA-N 213.183 1.385 0 40 BDAB COc1cc(C2=NO[C@@H](C(=O)O)C2)ccc1F 71980973 XUZIBXUOFUUNTO-SNVBAGLBSA-N 239.202 1.412 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)c1ccco1 45445904 ZWNKWXWOLJZBKG-DTWKUNHWSA-N 209.245 1.529 0 40 BDAB OC[C@H](c1ccccc1)N1CCOCC1 49069859 DWRQJSYKHGJWPN-GFCCVEGCSA-N 207.273 1.052 0 40 BDAB CCOc1nn(CCO)c2ccc(N)cc12 225775018 YJRGPEAYOSYQOS-UHFFFAOYSA-N 221.260 1.010 0 40 BDAB Cc1nc2n(n1)[C@H](c1ccco1)C[C@@H](C)N2 80330484 VYMXBTDSVWQCSK-APPZFPTMSA-N 218.260 1.973 0 40 BDAB CC(=O)c1ccc(-c2ccco2)[nH]c1=O 225815463 ODMQJLHESOMZQL-UHFFFAOYSA-N 203.197 1.838 0 40 BDAB CC[Sn](=O)c1ccccc1 195782179 MPXPGCBVGMIVLD-UHFFFAOYSA-N 240.878 1.336 0 40 BDAB CCOC(=O)[C@H](C)C(=O)Cc1ccccc1 85396773 OUHGZJIVXDXXMN-SNVBAGLBSA-N 220.268 1.997 0 40 BDAB OC1(c2ccc(F)cc2)CN(c2ccccn2)C1 192788380 CLUPJLQNFFHKAY-UHFFFAOYSA-N 244.269 1.929 0 40 BDAB CCO[C@H](C)C(=O)Nc1ccc(O)cc1F 97238732 POCJVNZDXWLKCD-SSDOTTSWSA-N 227.235 1.895 0 40 BDAB O=C1NC(=O)/C(=C/N2CCCCC2)S1 142974358 NTIHBUKIAFVVKY-SREVYHEPSA-N 212.274 1.297 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H]3COC[C@H]3C2)cc1 96054924 WEQWTDMWNBWYOH-CHWSQXEVSA-N 231.295 1.713 0 40 BDAB CCS(=O)(=O)NC[C@@H](C)Cc1cccs1 96428359 YGTHZYXPEIQWNF-VIFPVBQESA-N 247.385 1.866 0 40 BDAB O=C(NC[C@H]1CC12CC2)N1CCC[C@@H]1CF 335271893 XORYZBINSDJGKX-NXEZZACHSA-N 226.295 1.930 0 40 BDAB O=C(Nc1cnn([C@@H]2CCOC2)c1)C1CCC1 96123132 UUALVCXRIKBOQY-LLVKDONJSA-N 235.287 1.583 0 40 BDAB COc1ccc(COc2nn(C)cc2N)cc1 95836645 LBPGWZHFTTXKGE-UHFFFAOYSA-N 233.271 1.590 0 40 BDAB NC(=O)c1ccc(N2CCCCC2)c(C(=O)O)c1 143068575 LXSWWTLDQLKPRQ-UHFFFAOYSA-N 248.282 1.474 0 40 BDAB O=Cc1cnn2c1NCC[C@@H]2C(F)(F)F 1535323416 PSJSFYIDFRMMMY-ZCFIWIBFSA-N 219.166 1.615 0 40 BDAB CC(C)[C@H]1Nc2ccc(N)cc2NC1=O 75130432 JPRDTWZGQQOROB-SNVBAGLBSA-N 205.261 1.657 0 40 BDAB Cc1cccc2c(C[C@@H](N)C(=O)O)coc12 83009362 SQWYJFQYOCIPIG-SNVBAGLBSA-N 219.240 1.696 0 40 BDAB O=Cc1c(Br)cccc1C(=O)O 83236056 VOVNLLRCBFAQGC-UHFFFAOYSA-N 229.029 1.960 0 40 BDAB Cc1ccc2c(c1)CCN2C(=O)Cn1ccnc1 91103290 KDKATUPAEXFJLJ-UHFFFAOYSA-N 241.294 1.781 0 40 BDAB Cc1ccc(CNCC[S@](C)=O)cc1C 89643199 JHUFPWFMBMMXTJ-OAHLLOKOSA-N 225.357 1.772 0 40 BDAB CC[C@H](N)C(=O)Nc1ccc(C)cc1O 95956854 VJFXBJZDKRYRJF-QMMMGPOBSA-N 208.261 1.376 0 40 BDAB Cc1ocnc1CNC(=O)c1ccc(O)cc1O 97079738 CXILNKFHXGAAAY-UHFFFAOYSA-N 248.238 1.324 0 40 BDAB Cc1cccc(C)c1CN(C)S(C)(=O)=O 98012632 FOAKDOOVFIPLJZ-UHFFFAOYSA-N 227.329 1.695 0 40 BDAB CC(=O)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 220424815 FNTZQVBJCPBJAH-INTQDDNPSA-N 211.305 1.906 0 40 BDAB O=C(Nc1cccc(F)c1)N1CCC(O)CC1 6321606 NUKVQBYNYBALEE-UHFFFAOYSA-N 238.262 1.814 0 40 BDAB C[C@@H](N)c1cccc(N2CCCS2(=O)=O)c1 19415414 VOLCEGNUCYAADY-SECBINFHSA-N 240.328 1.246 0 40 BDAB in-vitro NC(=O)C(=Cc1cccc2ccccc12)C(N)=O 5949098 WUTBXWSMMLKCHF-UHFFFAOYSA-N 240.262 1.194 0 40 BDAB Cn1cncc1-c1cncc(C[C@H]2CCNC2)n1 205695530 NOLADVPJRWMPFE-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB COC(=O)c1cc(-c2cc(C)ccn2)on1 260436585 OPDCDQDPFWNXBR-UHFFFAOYSA-N 218.212 1.832 0 40 BDAB Cn1ncc2cc(/C=C/C(=O)O)ccc21 36533402 ZXCIBFISPLCCKT-HWKANZROSA-N 202.213 1.671 0 40 BDAB CCOC(=O)N1N=C(C)C[C@]1(O)c1cccnc1 77511 WSXGICXFOHUKBU-LBPRGKRZSA-N 249.270 1.465 0 40 BDAB CCC(=O)NCc1nnnn1C1CCCCC1 10594073 SSTCYGYWBZRMEB-UHFFFAOYSA-N 237.307 1.205 0 40 BDAB c1ccc(COC[C@H]2CNCCO2)cc1 34120683 LMONFJPVVMPUTF-GFCCVEGCSA-N 207.273 1.192 0 40 BDAB CC(C)Cc1noc(CN2CCOCC2)n1 40490043 YFDVJSOSBNRELN-UHFFFAOYSA-N 225.292 1.100 0 40 BDAB Nc1noc2cccc(OC[C@@H]3CCCO3)c12 40449382 CUKLACNLBIOXSF-QMMMGPOBSA-N 234.255 1.968 0 40 BDAB CC(=O)N1N=C(N)S[C@]1(C)c1ccccc1 310020 FRTKRAYLCPSCAN-LLVKDONJSA-N 235.312 1.684 0 40 BDAB CC(=O)Nc1cccc(C(=O)O)c1Cl 133144 NEXPUPCQAHFHGF-UHFFFAOYSA-N 213.620 1.997 0 40 BDAB O=C1CCC(=O)N1C(=O)OCc1ccccc1 157189 UTZLYIFQYGQUPA-UHFFFAOYSA-N 233.223 1.472 0 40 BDAB CCSC1=N[C@H](C)C[C@H](OC)N1C 495602 WENQKZHWXGXVHG-SFYZADRCSA-N 202.323 1.792 0 40 BDAB CS(=O)(=O)c1cnc2ccccc2n1 1605914 NZASRUIRVGIRJM-UHFFFAOYSA-N 208.242 1.033 0 40 BDAB COc1cc(CSCC(=O)O)ccc1O 1716009 WDJGNQPPSDPTNE-UHFFFAOYSA-N 228.269 1.719 0 40 BDAB CC(C)=CC(=O)NCCN1CCCC[C@@H]1C 46860381 KJLLGEWAPLGRDA-LBPRGKRZSA-N 224.348 1.943 0 40 BDAB CCN(C(=O)[C@H](C)N)[C@H]1CC[C@H](N(C)C)CC1 100177545 ICEKJABMGPCNMV-SDDRHHMPSA-N 241.379 1.055 0 40 BDAB OCc1nnc(-c2ccccc2Cl)o1 21952455 KVNIWYBESKWXTD-UHFFFAOYSA-N 210.620 1.882 0 40 BDAB in-vitro O=C(O)CCc1c(F)c(F)nc(F)c1F 12359086 JMKYZXITFXJYBO-UHFFFAOYSA-N 223.125 1.655 0 40 BDAB CC[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C 22221848 MUZLODJYUUERHJ-SFYZADRCSA-N 201.266 1.258 0 40 BDAB CCCCNC(=O)c1ccc(OC)nc1 53565190 UDISFJXBTAFOIE-UHFFFAOYSA-N 208.261 1.620 0 40 BDAB CN(C)C(=O)Cn1ccnc1-c1ccccn1 103919263 WOPMAJWTMGSQQJ-UHFFFAOYSA-N 230.271 1.033 0 40 BDAB O=c1cc(N2CCCC2)cnn1CC(F)F 23232389 YXXBBUBBDZYLAU-UHFFFAOYSA-N 229.230 1.109 0 40 BDAB Cc1c2c(nc3ccccc13)CCNC2=O 12505507 ATDRURYJLYQOIV-UHFFFAOYSA-N 212.252 1.829 0 40 BDAB in-vitro CC(C)(C)[C@H](CCO)NC(=O)c1ccoc1 97046206 WDHUXRRRDNTBJQ-JTQLQIEISA-N 225.288 1.807 0 40 BDAB C[C@H](C1CC1)N(Cc1nnnn1C1CC1)C1CC1 47909234 GNIBRLMWHALYBB-SECBINFHSA-N 247.346 1.771 0 40 BDAB Cc1ccc(-c2nc(C)c(C(=O)O)c(=O)[nH]2)o1 20252588 SNVLRHYJZOWBSY-UHFFFAOYSA-N 234.211 1.345 0 40 BDAB COCCCNC(=O)c1cc(C2CC2)on1 25526134 JVEYKQSQYIEFHN-UHFFFAOYSA-N 224.260 1.318 0 40 BDAB CCOC(=O)c1c(C)oc(=O)c(CC)c1O 104110146 BGXILOZCSYUAGL-UHFFFAOYSA-N 226.228 1.393 0 40 BDAB COc1cc(OC)c(C(C)=O)c(O)c1C 2024479 AAOFJKLTRKOQTQ-UHFFFAOYSA-N 210.229 1.920 0 40 BDAB endogenous,in-man Cc1ccc(CCNC(=O)[C@H]2CCCO2)cn1 78638343 QNPRHWUZGQTVQF-GFCCVEGCSA-N 234.299 1.228 0 40 BDAB Cn1nnnc1SC[C@@H]1CC1(Cl)Cl 2230810 BQUVTEHBHRLCFL-BYPYZUCNSA-N 239.131 1.496 0 40 BDAB COCCNC(=O)N(C[C@@H]1C[C@H]1C)C(C)C 78932977 DDXWTBCAYCBKJF-MNOVXSKESA-N 228.336 1.709 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)Cc1ccccc1 19282893 ZQPYJXXYTOWXCT-LBPRGKRZSA-N 247.294 1.695 0 40 BDAB CC[C@H](C)NC(=O)CCC(=O)N[C@H](C)CC 16971102 OKIKPELUQJLFLB-AOOOYVTPSA-N 228.336 1.596 0 40 BDAB CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C 4104095 OJBPMVXCPGYNSD-UHFFFAOYSA-N 222.288 1.974 0 40 BDAB CC(C)NC(=O)NCc1ccc(C(=O)O)cc1 4206957 IGAYXMRVURPWFH-UHFFFAOYSA-N 236.271 1.592 0 40 BDAB Cc1nn(CC(C)C)c(C)c1CC(=O)O 4218604 QRVMFOVTGOXUCJ-UHFFFAOYSA-N 210.277 1.783 0 40 BDAB in-vitro Cc1ccc(Nc2nncc(O)n2)c(C)c1 8744307 IPHVYGWPUOIVMF-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB CC(C)(C)C(=O)Nc1cccc(-n2cnnn2)c1 5451659 MIESFVMRNDUQMK-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB COC(=O)c1c(N)sc2c1C1CCN2CC1 4671727 WZDSYEOBEPWOCH-UHFFFAOYSA-N 238.312 1.814 0 40 BDAB C[C@@H](N)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 82370855 IDQDGCULZZTIBP-RKDXNWHRSA-N 214.309 1.591 0 40 BDAB CC(=O)Nc1ccc(CC(=O)NC2CC2)cc1 7135467 GJGATWLQKVYPTR-UHFFFAOYSA-N 232.283 1.466 0 40 BDAB Cc1ccc([C@]2(C)NC(=O)NC2=O)cc1C 19385959 POXYAHCPHJCVGQ-LBPRGKRZSA-N 218.256 1.358 0 40 BDAB in-vitro C[C@@H]1CCCC[C@H]1NCCN(C)S(C)(=O)=O 97163487 MYUBUYJMUYMNBT-GHMZBOCLSA-N 248.392 1.046 0 40 BDAB Cn1cc(/C=C/C(=O)NCc2ccco2)cn1 23258480 KACHAJKMZSBMFF-SNAWJCMRSA-N 231.255 1.343 0 40 BDAB CC(C)CCCNC[C@H]1CCS(=O)(=O)C1 95445322 JEBZGRPHYLXOTC-LLVKDONJSA-N 233.377 1.447 0 40 BDAB O=C(O)c1ccc(-c2cncnc2)nc1 85347987 TUIKBVKAJTUYKJ-UHFFFAOYSA-N 201.185 1.237 0 40 BDAB Cn1cc(C(=O)CSc2ccncc2)cn1 89755190 AEODIODLDNKSOC-UHFFFAOYSA-N 233.296 1.790 0 40 BDAB CCN(CC(C)(C)O)C(=O)NCCC1CCC1 89961029 YUDNRKPDGSRIPA-UHFFFAOYSA-N 242.363 1.979 0 40 BDAB O[C@@H]1CCN(c2cnc3ccccc3n2)C1 61707603 ABOSZNGXJDPANT-SECBINFHSA-N 215.256 1.201 0 40 BDAB CCCNC(=O)CSc1nccn1C 31866601 MZWGZRCPKIRSTH-UHFFFAOYSA-N 213.306 1.038 0 40 BDAB CCc1cnccc1C(=O)OCCc1cn[nH]c1 183650872 ZWKHOXVKTSFBSV-UHFFFAOYSA-N 245.282 1.767 0 40 BDAB Cc1noc(CNC(=O)c2ccccc2C)n1 38680529 OVWITXORVYEMGH-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB O=C(C1CCC1)N1CCC[C@H]1c1cc(CO)[nH]n1 72357187 SYGAXGXIFIGHKZ-LBPRGKRZSA-N 249.314 1.366 0 40 BDAB COC(=O)c1cc2[nH]c(C(=O)O)cc2s1 1536219863 VCUIXNOGJCKNMW-UHFFFAOYSA-N 225.225 1.714 0 40 BDAB c1ccc(Cn2cc(C3CNC3)nn2)cc1 1536220631 XCPJRTPCOKWWLE-UHFFFAOYSA-N 214.272 1.013 0 40 BDAB FC(F)c1nc(Cl)nc2[nH]cnc12 217640837 NAUGJJOIEGOXFT-UHFFFAOYSA-N 204.567 1.944 0 40 BDAB CC[C@@H]1CN([C@@H]2C[C@H](C)OC2=O)CCS1 76073691 LRAMHLWRVWAHMF-IVZWLZJFSA-N 229.345 1.518 0 40 BDAB C[C@@](NC1CC1)(C(N)=O)C1CCCCC1 37946673 WIIOXIFCUPCABY-LBPRGKRZSA-N 210.321 1.563 0 40 BDAB Cc1snnc1C(=O)N(C)Cc1ccco1 72239916 MAMCWCGMAVDAEF-UHFFFAOYSA-N 237.284 1.712 0 40 BDAB CCNc1cc(Cl)nc([S@](C)=O)n1 72194588 BDKBXGBDISXMKB-CYBMUJFWSA-N 219.697 1.299 0 40 BDAB O=C1C[C@@H]2C[C@H]1CN2C(=O)OCc1ccccc1 34624877 GKBNRJQNBQXKON-RYUDHWBXSA-N 245.278 1.987 0 40 BDAB N[C@H]1CCC[C@@H]1NCc1ccc2c(c1)OCO2 218871855 SWMLYUSDTCZHHV-QWRGUYRKSA-N 234.299 1.385 0 40 BDAB Cc1cc(=NC(=O)c2cncc(F)c2)cc[nH]1 334211467 GYZUVPYKRXXZCA-UHFFFAOYSA-N 231.230 1.598 0 40 BDAB C[C@@H](N[C@H](C)c1cccc(F)c1)C(N)=O 35138847 CVTKIOHIGNNRSY-HTQZYQBOSA-N 210.252 1.350 0 40 BDAB CC(CCCCCF)(C(=O)O)C(=O)O 72318096 BOYGOAXVKOOCKN-UHFFFAOYSA-N 206.213 1.692 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ccc(=O)[nH]c1 72212283 HGFUIVLZIDTLPU-NSHDSACASA-N 220.272 1.448 0 40 BDAB C[Si](C)(C)c1cc(C(F)(F)F)n[nH]1 216543228 BSXQPPGLFNLCGJ-UHFFFAOYSA-N 208.259 1.974 0 40 BDAB CCOc1cc(CC(=O)O)c(C)cc1N 228906566 QDGBGWAKEWMUBQ-UHFFFAOYSA-N 209.245 1.603 0 40 BDAB Cc1ccc(CN[C@@H]2C=CS(=O)(=O)C2)cc1 82343768 KNFUDSASHKSZAO-GFCCVEGCSA-N 237.324 1.395 0 40 BDAB Cc1cc(Cc2ccccc2F)c(=O)[nH]n1 199773937 AHLOBKUPQHTKBI-UHFFFAOYSA-N 218.231 1.808 0 40 BDAB CC(C)n1nnnc1CSCCN(C)C 96485192 SNKSNMGBLNKIMX-UHFFFAOYSA-N 229.353 1.049 0 40 BDAB CC(C)c1[nH]c(=O)c(C(=O)O)cc1Cl 96517586 SORNCFUUWHLNAV-UHFFFAOYSA-N 215.636 1.850 0 40 BDAB O=C(N[C@@H]1C[C@@]12CCNC2)OCc1ccccc1 95743047 OBLBAUYGDPXCDX-TZMCWYRMSA-N 246.310 1.665 0 40 BDAB COC[C@@H]1CN(C2CCC2)Cc2cncn2C1 96206790 JOAKSVFAXPXOAP-LLVKDONJSA-N 235.331 1.514 0 40 BDAB CCOc1ccc([C@H]2CN(C)C[C@H]2N)cc1 242495790 GQILZPOUUGGDAF-CHWSQXEVSA-N 220.316 1.442 0 40 BDAB C/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1 255960459 PSDMYMFLJYSPPH-PVDJQXMNSA-N 248.326 1.244 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]2CCCC[C@H]2C1 575602847 YBIFBICLQIKBOF-YUMQZZPRSA-N 212.245 1.742 0 40 BDAB CCN1C[C@@H](C(=O)NC(C)(C)CC)CC1=O 46124062 UAEFAJGLOFMFQH-VIFPVBQESA-N 226.320 1.160 0 40 BDAB N=C(NCC(=O)N1CCCC1)Nc1ccccc1 57752252 HDGDDWSRJAYVIR-UHFFFAOYSA-N 246.314 1.245 0 40 BDAB Oc1ncnc2nccc(Br)c12 1535405649 IVHQXTZXVMOYPC-UHFFFAOYSA-N 226.033 1.493 0 40 BDAB CCO[C@@H](C)c1nc(CNC)cs1 70649339 UINDADFKDFDUOK-ZETCQYMHSA-N 200.307 1.960 0 40 BDAB in-vitro c1ccc(CN2CCN[C@@]3(CCOC3)C2)cc1 409430124 FKKSNGWACOIXES-AWEZNQCLSA-N 232.327 1.251 0 40 BDAB C[C@H](CCN[C@H]1CCCSC1)[S@](C)=O 97370930 SFZPLFHIPZQDPK-ISTVAULSSA-N 235.418 1.629 0 40 BDAB OC[C@H]1COc2cccc(Br)c2O1 202505903 KZCAZKFODKADRN-LURJTMIESA-N 245.072 1.581 0 40 BDAB C[C@@H](CO)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 214631650 ICUWPRGRSISAEG-VHSXEESVSA-N 229.320 1.872 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCOC[C@@H]2F)C1 575440851 NTMHDQQNDJAJNW-VIFPVBQESA-N 245.294 1.982 0 40 BDAB Cc1oncc1CNC(=O)NC(C)(C)C 575604748 FBPFPSWTFNIZPZ-UHFFFAOYSA-N 211.265 1.581 0 40 BDAB CCCn1cc2c(O)nc(SC)nc2n1 5807501 BBZKILGSJWOVQG-UHFFFAOYSA-N 224.289 1.664 0 40 BDAB N[C@@H](Cc1ccc(Cl)cc1)P(=O)(O)O 16951446 KLZAEWIQOMRESW-MRVPVSSYSA-N 235.607 1.345 0 40 BDAB CCc1ccc([C@@H](O)CN2CCN(C)CC2)cc1 19785043 BWEYDUFUOYAFCR-HNNXBMFYSA-N 248.370 1.530 0 40 BDAB CCONC(=O)c1ccc2c(c1)OCCO2 36392277 BRSJFXJMCDDKHC-UHFFFAOYSA-N 223.228 1.139 0 40 BDAB Cn1ccc(NC(=O)CCc2ccccc2O)n1 24474339 IRSPECWWUJUZHT-UHFFFAOYSA-N 245.282 1.697 0 40 BDAB O=C(COCC(F)(F)F)NCC1CCCC1 40529868 LSXHCNFRGNMPOP-UHFFFAOYSA-N 239.237 1.872 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(CN)cc2)[C@H](C)CO1 35782853 OKWPTYCGPZCIIZ-MNOVXSKESA-N 248.326 1.395 0 40 BDAB NC12C[C@H]3C[C@H](C1)CC(CC(=O)O)(C3)C2 100002401 YNPWECOFXFMAHU-CRRMYELQSA-N 209.289 1.759 0 40 BDAB CC(C)NC(=O)N[C@H](C(=O)O)c1ccccc1 20209181 UKYTVDGCEZQLSZ-JTQLQIEISA-N 236.271 1.520 0 40 BDAB CNC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 173216 ZYWATYHMAHIDIH-QMMMGPOBSA-N 233.271 1.563 0 40 BDAB Cc1ccccc1NC(=O)N(CCO)C1CC1 40525317 FLBDIPASJFFQRH-UHFFFAOYSA-N 234.299 1.984 0 40 BDAB O=C1CCC(=O)C1C(=O)Nc1ccccc1 101775762 IHNPRFMLPUUXJV-UHFFFAOYSA-N 217.224 1.173 0 40 BDAB Cc1occc1C(=O)NCCc1ccccn1 21184010 URZNUTNHVOBOOM-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB C[C@H]1CCCN(CC(=O)N2CCCCC2)C1 32668129 NDRRYJTXADVHGX-LBPRGKRZSA-N 224.348 1.731 0 40 BDAB O=C(CCc1cccs1)N1CCOCC1 32674659 HKJCUSXMIAOKCF-UHFFFAOYSA-N 225.313 1.540 0 40 BDAB O=C1C[C@H]2CCC[C@]23CC2(CCN13)OCCO2 1617745 GUSUALGHELVILR-PWSUYJOCSA-N 237.299 1.295 0 40 BDAB CC[C@H](COC[C@@H](CC)C(=O)O)C(=O)O 1627263 UEVNEMDQBCJAOQ-HTQZYQBOSA-N 218.249 1.225 0 40 BDAB COc1ccc2c(c1OC)C[C@H]1COC[C@@H]21 1705998 OTJHAXYAYMWTPV-GZMMTYOYSA-N 220.268 1.990 0 40 BDAB Nc1nc(Cl)nc(-c2ccccc2)c1N 2023852 VYERQDNBQPKCCX-UHFFFAOYSA-N 220.663 1.961 0 40 BDAB CN1CCN(C(=O)C[C@@H]2C=CCC2)CC1 32747667 JLLUOVVSJLTOFZ-LLVKDONJSA-N 208.305 1.117 0 40 BDAB C[C@@H](CO)NC(=O)[C@H](C)Sc1ccccc1 32803298 FCQZWOYMPSHEIK-UWVGGRQHSA-N 239.340 1.664 0 40 BDAB CC(C)O[C@@H]1CCC[C@H](O)[C@@H]1CC(=O)O 4536747 YXCNZMJALHQPPQ-LPEHRKFASA-N 216.277 1.416 0 40 BDAB CCOC(=O)c1nnc(-c2cccnc2)o1 6822736 BPSWLKMJNWWDEZ-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB Clc1cccc(CNn2cnnc2)c1 7601172 GETBIYKXXIEQCW-UHFFFAOYSA-N 208.652 1.675 0 40 BDAB C[C@H]1[C@@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2S1(=O)=O 104277713 LAMDKVXWDAVDJB-KHIDNNIESA-N 236.292 1.614 0 40 BDAB Cc1c(C(=O)OCC(=O)c2ccc[nH]2)cnn1C 22285136 BSEQPGKHRQYINM-UHFFFAOYSA-N 247.254 1.096 0 40 BDAB CN(C)c1ccc2cc(C(=O)O)ccc2n1 26507211 DCXZWOXQTWHGRF-UHFFFAOYSA-N 216.240 1.999 0 40 BDAB CNC(=O)Cn1cnc2cc(F)c(F)cc21 43074718 RFZHOFLLIQCPDL-UHFFFAOYSA-N 225.198 1.061 0 40 BDAB Cc1nc(-c2cccnc2)sc1C(N)=O 1397285 SGZYGCWIEWKSLU-UHFFFAOYSA-N 219.269 1.612 0 40 BDAB Clc1cccc([C@@H]2CNCCCN2)c1 22462321 FDYNAFFLXZQHDJ-NSHDSACASA-N 210.708 1.964 0 40 BDAB CCc1ccccc1NC(=O)c1cn[nH]c1N 34976409 RDXIJOFGKVMUNI-UHFFFAOYSA-N 230.271 1.807 0 40 BDAB COc1ccc(C(=O)C[C@@H](C)C(=O)O)cc1 35018144 NYKZHPAJYHMOLD-MRVPVSSYSA-N 222.240 1.989 0 40 BDAB in-vitro CC(C)(C)C(=O)NCCCC(=O)NCC1CC1 43752535 OALYVVWOCCKNMT-UHFFFAOYSA-N 240.347 1.455 0 40 BDAB O[C@@H]1CCN(c2cccc(C(F)(F)F)n2)C1 61707415 YAKFZEMBYWPLON-SSDOTTSWSA-N 232.205 1.671 0 40 BDAB FC(F)CN1CCN(Cc2ccccn2)CC1 57910599 CUQJNLAKEMJQLG-UHFFFAOYSA-N 241.285 1.464 0 40 BDAB Cc1cccc(-c2nc(N)cc(=O)[nH]2)c1 20594178 NACQDNNJYVAXMA-UHFFFAOYSA-N 201.229 1.328 0 40 BDAB O=C(O)CS[C@H](O)C(=O)c1ccccc1 3300096 PXMFTQGDYRMEFO-JTQLQIEISA-N 226.253 1.006 0 40 BDAB in-vitro O=C(O)Cc1cc(=O)nc(-c2ccccc2F)[nH]1 58036983 WTJTYIZIXZACBF-UHFFFAOYSA-N 248.213 1.203 0 40 BDAB NC(=O)[C@@H]1CCCN(C(=O)c2ccsc2)C1 44868921 SYTRIAXZIDTKFV-MRVPVSSYSA-N 238.312 1.086 0 40 BDAB COc1ccc(NC(=O)N2CCCC2)cn1 44909168 UHINIJHIKLTEGG-UHFFFAOYSA-N 221.260 1.718 0 40 BDAB Cc1ccc(C)n1C1CCN([C@H](C)C(N)=O)CC1 58331127 BDDNSSDNWLNNDW-GFCCVEGCSA-N 249.358 1.616 0 40 BDAB CCN(CCO)Cc1cc(F)ccc1N 37900031 DWGCZKGCOVEZHD-UHFFFAOYSA-N 212.268 1.222 0 40 BDAB N[C@@H](CN1CCC[C@H]1CO)c1ccccc1 110763467 GFVQRGJVAZDQEI-STQMWFEESA-N 220.316 1.143 0 40 BDAB Cc1nn(C)c2[nH]c(=O)c(Cl)c(C)c12 16958087 FLANPBFOHALJRY-UHFFFAOYSA-N 211.652 1.532 0 40 BDAB COc1ccc(Cl)c2c1NC(=O)C2=O 13534205 VZPMNHWRRJFLFO-UHFFFAOYSA-N 211.604 1.483 0 40 BDAB in-vitro COc1ccc(CN2CCCC2=O)cc1F 49819149 PIHXNFTZXJMHMK-UHFFFAOYSA-N 223.247 1.957 0 40 BDAB CC(=O)N[C@H]1C(=O)N(C)c2c(C)cc(C)cc21 4383898 UOSXWDGWTTUWCD-LLVKDONJSA-N 232.283 1.457 0 40 BDAB CC(C)OCCCNC(=O)c1ccco1 6345576 SJWJFARVJQXYGZ-UHFFFAOYSA-N 211.261 1.825 0 40 BDAB COCCOCCOc1ccc(N)cc1F 14630607 PJWHLVSQOMUGQP-UHFFFAOYSA-N 229.251 1.450 0 40 BDAB Oc1cc2ccc(Br)cn2n1 82372177 WDWWEWFSWVCHCR-UHFFFAOYSA-N 213.034 1.802 0 40 BDAB in-vitro C[C@@H](CC(=O)O)NC(=O)Nc1ccccc1 5919463 ALSCTJBRKVCRAF-QMMMGPOBSA-N 222.244 1.671 0 40 BDAB CN1C(=O)C[C@@H](CO)[C@H]1c1cccs1 68576711 RTHQEAACQDKXIN-XVKPBYJWSA-N 211.286 1.260 0 40 BDAB in-vitro CC(C)[C@@H]1OCC2(CO)CO[C@@H](C(C)C)N12 19314357 GTGZDIASNVRNIV-QWRGUYRKSA-N 229.320 1.044 0 40 BDAB CCC[C@@H]1CNCCN1Cc1cccnc1 82926865 IVOAYRZDFMOCCH-CYBMUJFWSA-N 219.332 1.656 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CSCN1 19424106 UJVBLJAXADMSLP-SECBINFHSA-N 208.286 1.288 0 40 BDAB in-vitro Cc1ccc([C@H](C)C(=O)N[C@@H](C)C(N)=O)s1 84205224 IWKRAHHIQCFRLV-YUMQZZPRSA-N 240.328 1.150 0 40 BDAB O=C(N[C@@H](Cc1ccccc1)C1CC1)[C@H]1CCO1 95444739 YNRJWHBUKLRECC-UONOGXRCSA-N 245.322 1.913 0 40 BDAB O=S(=O)(C[C@H]1CCCO1)Nc1ccsc1 98014297 CAZSGOIBZJBJRQ-SECBINFHSA-N 247.341 1.669 0 40 BDAB COC[C@H](C)OC(=O)c1cc(N)ccc1OC 20155981 MQUCGIDFKISTRE-QMMMGPOBSA-N 239.271 1.469 0 40 BDAB Cc1cc(NC(=O)[C@H]2CC[C@H](C(=O)O)C2)no1 75403655 AKBTUZWSTIORSK-YUMQZZPRSA-N 238.243 1.422 0 40 BDAB COc1cc(/C=C/C(N)=O)ccc1OC(C)C 42520809 MXFMQIBWKGRPFU-FNORWQNLSA-N 235.283 1.981 0 40 BDAB CN(CCCC(=O)O)CC[C@@H]1CCCCN1C 42717728 NNGSQLGHIVUPEW-LBPRGKRZSA-N 242.363 1.657 0 40 BDAB CCc1ccc(/C=C/C(=O)NCCO)cc1 35113476 IGWFFVPHGFXJRG-BQYQJAHWSA-N 219.284 1.371 0 40 BDAB NC(=O)c1ccc(C(=O)C(F)(F)F)cc1 39055683 BKUXJNOUINPCNA-UHFFFAOYSA-N 217.146 1.531 0 40 BDAB Cc1ccc(C[C@@H]2CCCN(C(=O)CN)C2)cc1 520407731 QGUFKNCKAZULRH-AWEZNQCLSA-N 246.354 1.735 0 40 BDAB CCOC(=O)c1cnc2cnccc2c1O 71255462 FGKSGMDIKULQHW-UHFFFAOYSA-N 218.212 1.512 0 40 BDAB CC(C)N1C[C@@H]2Cc3nc(N(C)C)ncc3[C@@H]2C1 306125605 CVLLHMFDFRGLRS-CMPLNLGQSA-N 246.358 1.523 0 40 BDAB C[C@](N)(CO)Cc1ccccc1Br 1536019580 TYLODEWLLWSCOQ-SNVBAGLBSA-N 244.132 1.701 0 40 BDAB CCN(CC)CCN[C@H]1CCCC[C@@H]1N 218856193 JMXCNWJXZWQWGU-RYUDHWBXSA-N 213.369 1.188 0 40 BDAB NCCNCc1cccc2ccccc12 37712259 QRNYLVMUJRSIMH-UHFFFAOYSA-N 200.285 1.888 0 40 BDAB CCOC(=O)Nc1cc(N)nc(Cl)c1 31947236 FLRVVXDAENBGIK-UHFFFAOYSA-N 215.640 1.886 0 40 BDAB N[C@@H]1COC[C@@H]1Oc1ccc(Cl)cc1 218679420 ADMUYJRHTHMVGP-ZJUUUORDSA-N 213.664 1.445 0 40 BDAB COCC(=O)N1CCC[C@@H]1c1cncc(C)n1 72357162 LGVWFWSPCXHFGU-LLVKDONJSA-N 235.287 1.095 0 40 BDAB CNC(=O)c1ccc(Cn2ccnc2)cc1 38832110 QEDBYSWECGJBMP-UHFFFAOYSA-N 215.256 1.291 0 40 BDAB CC[C@H]1CCC[C@@H](NC(=O)NOC)C1 77527125 SVMAKLOJRXJTGV-DTWKUNHWSA-N 200.282 1.816 0 40 BDAB Cc1ccccc1CSc1n[nH]c(=O)n1C 43940814 GSBIMCOPRRGKQC-UHFFFAOYSA-N 235.312 1.709 0 40 BDAB CCOC(=N)c1cc(Br)cnc1O 228915469 PKFLBYAXSHSRQW-UHFFFAOYSA-N 245.076 1.912 0 40 BDAB Cc1c(O)ccc2c1O[C@@H](C(C)(C)O)C2=O 45918852 JBXZLXGKZPFQEN-LLVKDONJSA-N 222.240 1.415 0 40 BDAB CC(C)(C)NC(=O)c1cnc(C2CC2)nc1 222591752 GSMDRWKJJLTKRM-UHFFFAOYSA-N 219.288 1.882 0 40 BDAB CC(C)c1cc2ncc(C(=O)O)cn2n1 82379816 NJSMULTVZOHVII-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB C[C@H]1CO[C@H](CO)CN1Cc1ccccc1 87781969 NFCNFNOOTWGKSR-AAEUAGOBSA-N 221.300 1.268 0 40 BDAB O[C@@H]1CCCN(c2cc(Cl)ncn2)C1 40422397 RVIPRLBRGJPOIM-SSDOTTSWSA-N 213.668 1.091 0 40 BDAB O=C(NC1CC1)[C@@H]1CCNc2ccccc21 84482990 FTYBPLRCZIGSLI-LLVKDONJSA-N 216.284 1.864 0 40 BDAB Cc1ccccc1[C@H]1C[C@H]1C(=O)N[C@@H](C)C(=O)O 195542093 IZGSDCFQMCYZJP-MVWJERBFSA-N 247.294 1.688 0 40 BDAB Cc1cc2nc(C)n(CCO)c2cc1N 223770818 KSSKWLAITFAGAA-UHFFFAOYSA-N 205.261 1.228 0 40 BDAB CC(=O)c1c(Br)cncc1C(=O)O 199783896 BEPIPEQGMIZSET-UHFFFAOYSA-N 244.044 1.745 0 40 BDAB O=C1NN=C(c2ccc(F)cc2)[C@@H]2C[C@@H]12 145470238 PERUQLYHQFGLSB-RKDXNWHRSA-N 204.204 1.296 0 40 BDAB CO[C@H]1CN(C)Cc2cc3c(cc21)OCO3 95470378 UWGQVQJZBSETNY-LBPRGKRZSA-N 221.256 1.548 0 40 BDAB CCC(O)(CC)Cn1ncnc1-c1cccnc1 96494725 KUHOANZPOJVKAB-UHFFFAOYSA-N 246.314 1.891 0 40 BDAB CC(C)Cn1cc([C@H]2C[C@H]2C(=O)O)cn1 96509123 IOIRLXQTYQZJQA-NXEZZACHSA-N 208.261 1.727 0 40 BDAB O=C(c1cccs1)N1Cc2cncnc2C1 96025432 ZPFPOBNRFHSGMP-UHFFFAOYSA-N 231.280 1.694 0 40 BDAB COCc1nc([C@@H](N)Cc2ccccc2)n[nH]1 95534877 GTFRPSQKSYZOBR-JTQLQIEISA-N 232.287 1.194 0 40 BDAB O=C(O)c1nn2c(c1Cl)OCCC2 96510779 FYDHOBXBYAGXQB-UHFFFAOYSA-N 202.597 1.017 0 40 BDAB CCCCN1C(=O)C[C@H](C(=O)O)[C@@H]1CC 521396099 WZZANLNUCXAGSN-IUCAKERBSA-N 213.277 1.498 0 40 BDAB C1=CC[C@H]2CN(c3cnccn3)C[C@@H]2C1 96429674 MXBSQAQTRPUOLS-QWRGUYRKSA-N 201.273 1.879 0 40 BDAB CC(=O)c1cnn(C2CCOCC2)c1C 242723190 YFQSFAHHHVJAMS-UHFFFAOYSA-N 208.261 1.746 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccncc1)C2 247970002 UJUCJXHYFWLHNP-TUAOUCFPSA-N 232.283 1.331 0 40 BDAB O=C(O)[C@H]1C(=O)OC[C@@H]1c1ccccc1F 242701941 WUDIKIOWOMDUJV-APPZFPTMSA-N 224.187 1.167 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@@H]1c1cccc(F)c1 256051559 JQBQNFXMUUQVIO-WDEREUQCSA-N 220.247 1.199 0 40 BDAB COCCn1c(=N)[nH]c2cccc(F)c21 389381186 QGMFILXTKOAMMZ-UHFFFAOYSA-N 209.224 1.234 0 40 BDAB O=C(CO)OCC(F)(F)[C@H](F)C(F)(F)F 1083809776 HTPHQMCBLMXYQO-BYPYZUCNSA-N 240.099 1.058 0 40 BDAB Cc1ccc(F)cc1C(=O)N1CC[C@H](CN)C1 62666783 GHFXIMGSKUPNMZ-SNVBAGLBSA-N 236.290 1.555 0 40 BDAB CCN1CCO[C@](O)(c2ccccc2)[C@@H]1C 39650450 KUUJFIZDDLCPNF-AAEUAGOBSA-N 221.300 1.572 0 40 BDAB COC(=O)CCc1ccc(OC)s1 38435012 XPMLHYSGMCEJRI-UHFFFAOYSA-N 200.259 1.862 0 40 BDAB NCC(=O)c1cccc(OCC(F)(F)F)c1 40544272 MJSYYSQUORVNNP-UHFFFAOYSA-N 233.189 1.769 0 40 BDAB OC[C@H]1Cc2cc(F)cc(Br)c2O1 166086918 PZMRWQRFKVPWRR-SSDOTTSWSA-N 247.063 1.884 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CCc3[nH]cnc3C2)no1 225510269 KHUMIGJYBCTYCG-MRVPVSSYSA-N 246.270 1.450 0 40 BDAB Cc1nccc(N2CC(Oc3ccncc3)C2)n1 1888843404 XXIWBFGVKDZVMV-UHFFFAOYSA-N 242.282 1.448 0 40 BDAB COCCCNC(=S)NCc1ccccc1 13814101 RBMKBOCFJJNDTP-UHFFFAOYSA-N 238.356 1.687 0 40 BDAB COc1ccc(NC(=O)[C@H]2CSCN2)cc1 19423170 VQHCHAXMDSLHOC-SNVBAGLBSA-N 238.312 1.296 0 40 BDAB in-vitro COc1cc(N[C@H]2CC[C@H]2O)ccc1F 585299008 YWKYLWSWQCBNNY-VHSXEESVSA-N 211.236 1.770 0 40 BDAB COC(CNC(=O)c1ccccc1)OC 5355618 UDMOIPYMZQQHPE-UHFFFAOYSA-N 209.245 1.035 0 40 BDAB N[C@@H]1CCOc2c1ccc1c2OCCO1 5945439 PUKZKOBTRHHTQU-MRVPVSSYSA-N 207.229 1.240 0 40 BDAB O=C(c1nc(-c2ccccn2)no1)N1CCCC1 12389865 KNDFEBRYMHHIGH-UHFFFAOYSA-N 244.254 1.368 0 40 BDAB COC(=O)/C=C1\CCCC[C@@]1(C)C(=O)OC 16970913 OTDLYYXSXCTALE-IDVQTMNDSA-N 226.272 1.839 0 40 BDAB CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H](C)C1 19479144 QYFKHMNKZMJIHM-GMTAPVOTSA-N 212.337 1.618 0 40 BDAB CCNC(=O)CCNCc1ccccc1 19736948 NGXQOMZOLZOBLM-UHFFFAOYSA-N 206.289 1.302 0 40 BDAB C/C=C(\C)C(=O)OCC1=CC[C@@H]2CC[C@@H](O)N12 1713732 XQVNDPLLBCLBDA-ZWAIMYQESA-N 237.299 1.566 0 40 BDAB c1cc2c(cc1C[C@@H]1CCNC1)OCO2 5104835 SJLJMWBKBITYLC-JTQLQIEISA-N 205.257 1.567 0 40 BDAB COC(=O)NCC1(OC)CCSCC1 240068185 SMJUAYJFGJZWAT-UHFFFAOYSA-N 219.306 1.255 0 40 BDAB Cc1ccc(CNC(=O)[C@@H]2CNCC2(C)C)o1 711312455 FWIWFBSBNWAYLK-NSHDSACASA-N 236.315 1.450 0 40 BDAB C[C@H]1CN(C(=O)Nc2nncs2)C[C@H](C)O1 40525268 BMIKTXGWBRBBGS-BQBZGAKWSA-N 242.304 1.179 0 40 BDAB C[C@@]12C[C@@H](NC(=S)N1)c1ccccc1O2 424734 XRROYJNMXAHSGS-LDYMZIIASA-N 220.297 1.704 0 40 BDAB c1cn2cnnc2c(N2C[C@H]3CCC[C@@H]3C2)n1 97014130 XJKKVBHBRUSFSH-NXEZZACHSA-N 229.287 1.361 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H](CO)C2)c(C)o1 32720124 PDDQNDICPSQRQJ-NSHDSACASA-N 237.299 1.741 0 40 BDAB CCOc1nc(OCC)c2cnn(C)c2n1 1562340 QVMHVEUWLMIDFT-UHFFFAOYSA-N 222.248 1.161 0 40 BDAB CC1(C)[C@@](C)(C(=O)O)CC[C@@]1(C)C(=O)O 3643500 WYYSEKAAKFGNSL-PHIMTYICSA-N 214.261 1.988 0 40 BDAB O=C(NCc1ccccc1)C1=NN=CC1 4381132 BEBPSQGOPPDXGS-UHFFFAOYSA-N 201.229 1.133 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)Cn2cncn2)[C@@H]1C 32908526 GEOCMOYINXASEF-MXWKQRLJSA-N 236.319 1.219 0 40 BDAB c1ccc(Cc2ncnc3nc[nH]c23)cc1 6096643 PVRBGBGMDLPYKG-UHFFFAOYSA-N 210.240 1.944 0 40 BDAB C[C@H]1CN=C(c2ccc(O)cc2O)S1 104153788 IBHJHFKWHGLRKE-LURJTMIESA-N 209.270 1.980 0 40 BDAB Cc1ccc2[nH]c3c(=O)n(CCO)cnc3c2c1 525778 CHRAWEFLKTTWJI-UHFFFAOYSA-N 243.266 1.179 0 40 BDAB biogenic Cc1nc2ccccc2nc1N1CC[C@@H](CO)C1 52099636 JOPRBSWAQAVCTG-LLVKDONJSA-N 243.310 1.757 0 40 BDAB C[C@@H](Cn1cc(Cl)cn1)C(N)=S 12394410 XHACJEDCAVIQQO-YFKPBYRVSA-N 203.698 1.459 0 40 BDAB CC1(C)[C@@H](C(=O)N2C[C@H]3C=C[C@H]2C3)[C@H]1C(=O)O 100979351 CBOPDPLNZCSSRG-QEYWKRMJSA-N 235.283 1.130 0 40 BDAB C[C@H]1C(=O)Nc2cc(C(=O)O)ccc2N1C 54069096 VKXLCBOIMMOFDA-LURJTMIESA-N 220.228 1.162 0 40 BDAB in-vitro CCOC(=O)NCC(=O)N1C[C@@H](C)C[C@H](C)C1 42377339 NVAPIMILJVHYIN-UWVGGRQHSA-N 242.319 1.237 0 40 BDAB CCOC(=O)NCC(=O)NC1CCCCCC1 42380146 IXUBNXBHHYRXNA-UHFFFAOYSA-N 242.319 1.572 0 40 BDAB O=S1(=O)C=C[C@@H](Nc2ccc(F)cc2)C1 3076509 XAVYARGPEPGJFM-SNVBAGLBSA-N 227.260 1.548 0 40 BDAB CCn1ncnc1-c1ccc(C(=O)O)cc1 61811306 YVKQEMBQIYZDNG-UHFFFAOYSA-N 217.228 1.663 0 40 BDAB in-vitro COC(=O)[C@@H](Cc1cccs1)C(=O)O 34619851 RXXLAMKEUHLEAN-ZETCQYMHSA-N 214.242 1.164 0 40 BDAB in-vitro C[C@H]1CCCC[C@@H]1NC(=O)c1cccnc1N 50201600 OGCWEGFLHGWJIP-ONGXEEELSA-N 233.315 1.972 0 40 BDAB COC(=O)c1oc(Cn2cncn2)cc1C 72284467 BNVUDIMONJQJOY-UHFFFAOYSA-N 221.216 1.014 0 40 BDAB Cc1c(CN(C)C)nn(Cc2ccccc2)c1N 26512163 MXGWXIJJYGSPKZ-UHFFFAOYSA-N 244.342 1.884 0 40 BDAB Cc1cc(C)n(-c2nccnc2S)n1 57352305 ADPHSNOXCFWAGE-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB CCOC(=O)/C=C1\Nc2ccccc2NC1=O 100644029 SARMCVBXQHWZQN-YFHOEESVSA-N 232.239 1.498 0 40 BDAB C[C@@H](CO)N[C@@H]1CCCN(Cc2ccccc2)C1 35602159 WIZHUUSXTOOWCZ-DZGCQCFKSA-N 248.370 1.621 0 40 BDAB COCCn1cc(Cl)nc(Cl)c1=O 62714134 PZVAMIHDTWKDHM-UHFFFAOYSA-N 223.059 1.197 0 40 BDAB COCCCNC(=O)c1ccc(C)cc1 2181321 RUARDYMNKFNTEB-UHFFFAOYSA-N 207.273 1.761 0 40 BDAB CCCCN(CCO)C(=O)Nc1ccccn1 48348165 AXQCLZISBIYCNW-UHFFFAOYSA-N 237.303 1.708 0 40 BDAB NC(=O)COc1cc(Cl)ccc1Cl 3596520 KBFCHHZDNRXXFU-UHFFFAOYSA-N 220.055 1.858 0 40 BDAB O[C@H](CNCc1ccccc1)C(F)(F)F 12960023 NKTRJOFXPSASPC-SECBINFHSA-N 219.206 1.699 0 40 BDAB in-vitro Cc1cccc(C)c1OCC(=O)Nc1nnc[nH]1 18192020 LOLYMGJKWQAICY-UHFFFAOYSA-N 246.270 1.439 0 40 BDAB Cc1cc(C(=O)Nc2cc(C)nn2C)on1 13596615 REQGXJGHXNUKJW-UHFFFAOYSA-N 220.232 1.277 0 40 BDAB CC[C@H](Oc1ccccc1OC)C(=O)N(C)C 408680256 QMDJBIIKFFTZRT-JTQLQIEISA-N 237.299 1.941 0 40 BDAB Nc1ccnc(-c2ccc(CO)cc2)c1 65454541 AVLKFEQKNPYPDU-UHFFFAOYSA-N 200.241 1.823 0 40 BDAB CC(=O)Nc1cccc(C(=O)N2CCCC2)c1 5392395 NEIOBZNXCGERPJ-UHFFFAOYSA-N 232.283 1.881 0 40 BDAB C[C@H]1CCc2ccccc2N1C(=O)CCN 19274684 NIEHPRDGJBVQJD-JTQLQIEISA-N 218.300 1.703 0 40 BDAB COCCNC(=O)c1cc2cc(C)ccc2[nH]1 4696013 OXZPCSWJXVGILK-UHFFFAOYSA-N 232.283 1.853 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1ccc(C)cc1 7643376 YZXIBDIDBQBBJR-JTQLQIEISA-N 234.299 1.249 0 40 BDAB NC[C@H](c1cccc(F)c1)N1CCOCC1 19771636 HQHPLUZEYNYOLB-GFCCVEGCSA-N 224.279 1.158 0 40 BDAB in-vitro C/C=C/COC(=O)[C@@H]1CCCN1C(=O)OC 70006606 SCPXKOLFRZZVGG-NWALNABHSA-N 227.260 1.337 0 40 BDAB CCCCS(=O)(=O)N1CCC([C@@H](C)O)CC1 71916226 PLSCMNJCOGUWGV-SNVBAGLBSA-N 249.376 1.209 0 40 BDAB O[C@@H]1CCN[C@@H]1c1cccc(Br)c1 96987604 LIGGHZBXLFEUBA-NXEZZACHSA-N 242.116 1.844 0 40 BDAB C[C@H](CO)CNCc1cccc2c1OCCO2 88195570 XQSBZXMSBNGIBT-JTQLQIEISA-N 237.299 1.176 0 40 BDAB O=C(O)[C@@H]1C[C@H](CC(F)(F)F)CCN1 74150590 PGBQFWQLQVTTHP-RITPCOANSA-N 211.183 1.392 0 40 BDAB COC[C@H](C)NC(=O)Nc1cc(C)cc(C)n1 95943309 CASAQISNSFWOPK-JTQLQIEISA-N 237.303 1.855 0 40 BDAB COCCn1ncc(Cl)c(Cl)c1=O 62701974 VHRFJGXKUVKVMA-UHFFFAOYSA-N 223.059 1.197 0 40 BDAB NCc1ccnc(OCC2CC(F)(F)C2)c1 409424606 HFNKWSBXJLEHFT-UHFFFAOYSA-N 228.242 1.964 0 40 BDAB NC(=O)c1c(-c2ccccc2)ccnc1N 62716623 BHVGGLDYRBWUQE-UHFFFAOYSA-N 213.240 1.430 0 40 BDAB COc1ccc2ccccc2c1C[C@@H](CN)CO 37290021 RGOPNNRPYPEMOT-NSHDSACASA-N 245.322 1.958 0 40 BDAB C[C@H](N)c1cccc(N2CCOC2=O)c1 38343282 XPEMBCIMCWZGKT-QMMMGPOBSA-N 206.245 1.663 0 40 BDAB in-vitro CNCc1cc(-c2c(C)nn(C)c2C)on1 35655532 YDXONECHVDCFAI-UHFFFAOYSA-N 220.276 1.411 0 40 BDAB CCOC(=O)C(F)(F)S(=O)(=O)C(C)(C)C 217573941 RNLUFLGANIBZOV-UHFFFAOYSA-N 244.259 1.356 0 40 BDAB CN(C)c1ccc([C@@H]2CCCCN2)cn1 72212608 ZXHWMZRWVKAFGG-NSHDSACASA-N 205.305 1.962 0 40 BDAB Cc1cc(N2CCOCC2)ncc1C=O 72223540 BSFRYJLOMWTNEI-UHFFFAOYSA-N 206.245 1.039 0 40 BDAB Cc1ccc(Cn2cnc(CN)c2)cc1 71508258 AZHBVUXQQAVVHU-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB O=C(O)CCc1cc2cc(F)ccc2oc1=O 72226721 UYPPVGKHMKKIIR-UHFFFAOYSA-N 236.198 1.949 0 40 BDAB O=C1C[C@H](c2c[nH]c3ccccc23)CN1 39018382 PHCXTECEHWWWEE-QMMMGPOBSA-N 200.241 1.771 0 40 BDAB C[C@]1(C(=O)O)CC(c2cccs2)=NO1 71980996 YXYZOOYAJWPNSW-SECBINFHSA-N 211.242 1.716 0 40 BDAB Nc1cc(C2CCN(c3ncccn3)CC2)n[nH]1 85703909 SQISPNOCMUBKPM-UHFFFAOYSA-N 244.302 1.166 0 40 BDAB COc1ccc(C(=O)NCc2csnn2)cc1 80344569 AYNUHYJQCIAKOC-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB O=CNc1ccc(CN2CCOCC2)cc1 86511149 ZPFLVJPPCTYURW-UHFFFAOYSA-N 220.272 1.087 0 40 BDAB C[C@@](O)(CNC(=O)c1ccccn1)c1ccco1 75156141 GCJABDTXWQOFGF-CYBMUJFWSA-N 246.266 1.312 0 40 BDAB CCC(=O)Nc1cc(N)ccc1N(C)C 226260553 KEEXNCVPBRTWAI-UHFFFAOYSA-N 207.277 1.683 0 40 BDAB Cc1csc(C(=O)NCCc2cncnc2)c1 225587275 BCFCQGUOBUHGSC-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB COC(=O)c1sc(N2CCCCC2)nc1N 45918664 IHIKCKURGHDKRM-UHFFFAOYSA-N 241.316 1.502 0 40 BDAB N[C@@H]1CCCN(Cc2cn3ccccc3n2)C1 41029872 QHMHLVLAIGTQKA-LLVKDONJSA-N 230.315 1.257 0 40 BDAB COc1ccccc1[C@@H]1CN(C)C[C@H]1N 82378580 RBSOSCGVVTWKBK-WDEREUQCSA-N 206.289 1.052 0 40 BDAB O=c1[nH]ccc2cncc(Br)c12 237970748 IIRFMSVSQRMFJX-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB CC(C)N1CC[C@@H](S[C@H]2CCO[C@H]2C)C1=O 96484265 KUPPAURVHJWCIB-GARJFASQSA-N 243.372 1.906 0 40 BDAB Cn1nccc1C(=O)OCCOc1cccnc1 96442237 PSSNZRHIKMGMQT-UHFFFAOYSA-N 247.254 1.051 0 40 BDAB CCCN1CCC2(CC1)C[C@H](N)CCO2 96510429 ZUJHZMSRLPMRJH-LLVKDONJSA-N 212.337 1.369 0 40 BDAB CN1CCN(Cc2ccccc2S)CC1 95738731 MNCVYISBLFBEAY-UHFFFAOYSA-N 222.357 1.723 0 40 BDAB CCCCCNC(=O)[C@@H]1CCCN(C)C1 96629256 KXAYEDOMGKAMED-LLVKDONJSA-N 212.337 1.635 0 40 BDAB COc1cc(N[C@H]2CC[C@H](O)CC2)ncn1 242463512 DDRCVHYFNUPSKF-KYZUINATSA-N 223.276 1.201 0 40 BDAB Cc1c(NCc2ccnn2C)cnn1CCF 256051501 JKGPNRWMFRXDLE-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB CC1(C)[C@H](N[C@@H]2C=C[C@H](CO)C2)[C@@H]2CCO[C@H]21 253369773 HZEKLJINIFYEKT-OBPIAQAESA-N 237.343 1.327 0 40 BDAB CN1C[C@H]2CCN(Cc3ccccc3)[C@H]2C1 575447512 BHOQHYOAFUMULA-KGLIPLIRSA-N 216.328 1.823 0 40 BDAB C=CC(=C)NC(=S)Nc1cc(C)on1 575425571 SSZPDWRNVLRWLO-UHFFFAOYSA-N 209.274 1.969 0 40 BDAB CC(C)n1ncc2c1CC[C@@H](C(=N)N)C2 575424852 PDUIPJUHQNZMJV-MRVPVSSYSA-N 206.293 1.505 0 40 BDAB Cc1nc(C)c(C(=O)N[C@@H]2COC[C@@H]2F)s1 585298801 JXBSEXCWMHQZBF-JGVFFNPUSA-N 244.291 1.227 0 40 BDAB CO[C@@H](Cn1cc(C(N)=O)cn1)C1CCCC1 585098030 HAWXOXYAFUMGAJ-NSHDSACASA-N 237.303 1.187 0 40 BDAB CN(C)[C@@H]1CCN(c2ccc(N)cc2F)C1 62965559 NUOMYIPHFZUPIF-SNVBAGLBSA-N 223.295 1.548 0 40 BDAB CCc1nc2c(n1CCC(=O)O)CCCC2 84014080 UIKXTFUKPRJKPE-UHFFFAOYSA-N 222.288 1.799 0 40 BDAB Cn1ccnc1CN1CCOc2ccc(F)cc21 88608968 WAJRMHUGUXZWNC-UHFFFAOYSA-N 247.273 1.958 0 40 BDAB c1cc2[nH]ncc2cc1OC1CCNCC1 89196800 SQOUWVIWJUQUEP-UHFFFAOYSA-N 217.272 1.694 0 40 BDAB in-vitro CC[C@@H](NC(=O)COC)c1ccccc1 70250828 DDTLMMAJYVANCM-LLVKDONJSA-N 207.273 1.900 0 40 BDAB CC(C)(C)C(=O)N1C[C@@H]2CN(C3CC3)C[C@@H]2C1 585381921 CVZTVWZCTONRGS-PHIMTYICSA-N 236.359 1.585 0 40 BDAB CCOC(CN1CC[C@]2(CCOC2)C1)OCC 97161663 UINTWKLAIROSSZ-ZDUSSCGKSA-N 243.347 1.498 0 40 BDAB Cn1cnc(C(=O)Nc2ccccc2)c1 178146974 PCLGQJUSYSXSTD-UHFFFAOYSA-N 201.229 1.672 0 40 BDAB Cc1cc(C)n(C[C@@H](O)COc2ccccc2)n1 261359 UNEAANKOQQNNFV-CYBMUJFWSA-N 246.310 1.940 0 40 BDAB Cc1nnc(SCC(=O)C(C)(C)C)n1C 40456957 WCQHCNZYVFPZLY-UHFFFAOYSA-N 227.333 1.831 0 40 BDAB CC(C)[C@H]1C(=O)NCCN1CC(F)(F)F 108860070 XJPURNQBMKDEMR-ZETCQYMHSA-N 224.226 1.005 0 40 BDAB CC1CCN(c2cc(-n3cccn3)ncn2)CC1 1888854017 SKTIDCVSJKTOHP-UHFFFAOYSA-N 243.314 1.899 0 40 BDAB O[C@]12C[C@@H]1CCN(Cc1ccccc1)C2 100650537 XGVWFRKUIOMWSG-STQMWFEESA-N 203.285 1.643 0 40 BDAB COCC(=O)N1CCCC[C@H]1c1[nH]ncc1C 205695104 GRIAESIBPSVKLK-JTQLQIEISA-N 237.303 1.418 0 40 BDAB COc1cccc(CC2CNC2)c1OC 22157528 GWRKKMIIWTXNBP-UHFFFAOYSA-N 207.273 1.466 0 40 BDAB in-vitro Nc1ccc([C@H](O)Cc2ccncc2)cc1 5581034 JENXVOLUPWOODN-CYBMUJFWSA-N 214.268 1.940 0 40 BDAB O=c1cc(F)nc(NCc2ccccc2)[nH]1 14982844 ZXPJJUQRKYCXMP-UHFFFAOYSA-N 219.219 1.521 0 40 BDAB CC(C)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18084496 CCGKCUKWRHWJSR-JXUBOQSCSA-N 205.257 1.202 0 40 BDAB COc1cccc(CN(C)[C@@H](C)C(N)=O)c1 7679080 BPDKDGCAKYOPBI-VIFPVBQESA-N 222.288 1.001 0 40 BDAB CN(C)c1ccc(CNC(=O)C2CCCC2)cn1 32818669 IZOUSWWGYPWKLH-UHFFFAOYSA-N 247.342 1.954 0 40 BDAB CC[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)CCO1 36769998 VVNHDJPJKOPMMB-CHWSQXEVSA-N 248.326 1.324 0 40 BDAB O=C(Cc1ccc(F)cc1F)N1CCC1 267907718 ALZNYELNFCDMRH-UHFFFAOYSA-N 211.211 1.740 0 40 BDAB O=C(N[C@@H]1CC[C@@H]1O)c1cc2ccccc2[nH]1 585297646 HYOUCKCEGBFNEF-PWSUYJOCSA-N 230.267 1.421 0 40 BDAB O=C(c1ccsc1)N1CCN(CCF)CC1 407947285 OHNPKCQRVMATBJ-UHFFFAOYSA-N 242.319 1.475 0 40 BDAB CC(C)(C)OC(=O)NCC1(O)CCCC1 83467737 JOLYQUUDGBNAJA-UHFFFAOYSA-N 215.293 1.816 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(N)=O)CC1 100641797 HILAGAFOXBPCFN-DTORHVGOSA-N 242.319 1.555 0 40 BDAB C[C@H](O)CCCc1nc2ccc(N)cc2[nH]1 40165610 FPBDOTJZROIZOG-QMMMGPOBSA-N 219.288 1.849 0 40 BDAB CC(C)NC(=O)Nc1cccc(C(=O)O)c1 20209282 INASDOHNWMOPFW-UHFFFAOYSA-N 222.244 1.915 0 40 BDAB in-vitro CCN(CCO)C(=O)Nc1ccccc1OC 31663135 YNGRYOJQSKEEAV-UHFFFAOYSA-N 238.287 1.541 0 40 BDAB C[C@H]1CCC[C@@H](Nc2ccc3nnnn3n2)C1 40511190 QNCXOIQNFXZPND-DTWKUNHWSA-N 232.291 1.510 0 40 BDAB CCc1cc(=O)[nH]c(-c2cccc(N)c2)n1 32628252 VCGIACRJQWYQEY-UHFFFAOYSA-N 215.256 1.582 0 40 BDAB O=C(CC[C@@H]1CCCO1)NCc1ccco1 46111595 QRMKPGXVVKEEOS-JTQLQIEISA-N 223.272 1.855 0 40 BDAB CN1C(=S)SC[C@]1(O)c1ccccc1 343096 MTUAZYINQQBRTK-JTQLQIEISA-N 225.338 1.795 0 40 BDAB O=C(O)c1cccc(OCCN2CCCC2)c1 11884847 WHNQHQDECCTTDC-UHFFFAOYSA-N 235.283 1.859 0 40 BDAB CN(C)CCOc1ccccc1/C=C/C(=O)O 11800607 RXWVQTNWESJLRH-BQYQJAHWSA-N 235.283 1.725 0 40 BDAB CC(=O)N[C@@H](C(=O)NCc1ccco1)C(C)C 21333504 UIHPVBWMGOOYCX-LLVKDONJSA-N 238.287 1.057 0 40 BDAB CC(C)C[C@@](C)(O)[C@]1(C)OC[C@@H](C)O1 1663850 DWWRLZRKXWCEER-GMTAPVOTSA-N 202.294 1.935 0 40 BDAB COc1ccc([C@@H](C)NCCO)cc1OC 4476038 UQCQYMRNXYGRGR-SECBINFHSA-N 225.288 1.347 0 40 BDAB CCN(CC)C(=O)c1ccc2c(c1)nnn2C 479811 YNYCCSJCBDJCKR-UHFFFAOYSA-N 232.287 1.450 0 40 BDAB C[C@H]1CCC[C@H](N2CCN(CCO)CC2)C1 22045061 MFPYDYOPEBORMU-STQMWFEESA-N 226.364 1.175 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1cn2ccccc2n1 22024427 QUCXOKHKJLGQAV-MWLCHTKSSA-N 229.283 1.607 0 40 BDAB O=C(O)/C=C\C(=O)NCc1cccs1 100394955 NZEAPUCKLFNTCN-ARJAWSKDSA-N 211.242 1.005 0 40 BDAB CCCOCNC(=O)NCOCCC 59992954 CUPIIXPULXTSDV-UHFFFAOYSA-N 204.270 1.054 0 40 BDAB CCNC(=O)c1cccnc1N1CCCCC1 42197075 SXAMXSXRCFBBKH-UHFFFAOYSA-N 233.315 1.822 0 40 BDAB COc1cccc(CC2(CN)CCOCC2)c1 61673926 HWUGFBJKKODNLC-UHFFFAOYSA-N 235.327 1.993 0 40 BDAB CCN(CC)CP(=O)(O)CN(CC)CC 3161506 KFGNGSHWOKYURZ-UHFFFAOYSA-N 236.296 1.855 0 40 BDAB CC(=O)NCc1ccc(CN2CCOCC2)cc1 23958204 ZKOSVEOIYIQMDE-UHFFFAOYSA-N 248.326 1.155 0 40 BDAB N=C(N)c1cccc(Br)n1 34466768 ZEMZCCWJPBSOPD-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB in-vitro CCOC(=O)[C@@H](C#N)P(=O)(OCC)OCC 59447845 JOTATBARTLVDCQ-MRVPVSSYSA-N 249.203 1.708 0 40 BDAB CNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 57355542 SJKCTLVUKHLYSR-DGCLKSJQSA-N 246.310 1.342 0 40 BDAB COC(=O)CN(C(=O)[C@H]1C[C@H]1C)C(C)C 47951429 OALVCPUGWRAPDA-BDAKNGLRSA-N 213.277 1.052 0 40 BDAB CN[C@@H](CN)c1cccc(Br)c1 50269850 WPDPRPXAAYBHCN-VIFPVBQESA-N 229.121 1.668 0 40 BDAB OCc1ccc(I)cn1 57354538 QFUMMMIVEFHBEV-UHFFFAOYSA-N 235.024 1.179 0 40 BDAB N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1 44659942 IHBAOXCCDNCTLW-GRYCIOLGSA-N 216.284 1.102 0 40 BDAB in-vitro C[C@@H](Cc1ccccc1)NC(=O)[C@H](C)N 62188591 PQUCEBXIEKEPHQ-UWVGGRQHSA-N 206.289 1.081 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1ccc(=O)n(C)n1 28700160 MQFZZRUNNFVAMS-SNVBAGLBSA-N 249.314 1.185 0 40 BDAB Cc1cc(=O)[nH]c2cc(C(=O)O)ccc12 45817437 BZOSLZIOHCOEKR-UHFFFAOYSA-N 203.197 1.535 0 40 BDAB in-vitro CCn1ccc(-c2cc(C(=O)O)no2)n1 2538057 SZLTZJIYGUPYOE-UHFFFAOYSA-N 207.189 1.256 0 40 BDAB in-vitro CNC(=O)COc1ccc(-c2noc(C)n2)cc1 48441566 CAZZHRIXAVEHEK-UHFFFAOYSA-N 247.254 1.170 0 40 BDAB Cc1c2c([nH]c(=O)c1C(=O)O)CC(C)(C)CC2=O 22126479 TXVZJOBYVOARHN-UHFFFAOYSA-N 249.266 1.537 0 40 BDAB CCOc1ccc(C(=O)N2CCC[C@H](O)C2)cc1 12973913 FNPXAVDHJWWMKZ-LBPRGKRZSA-N 249.310 1.682 0 40 BDAB C[C@H](O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 8723304 YREGUOIXHMAUQI-CABZTGNLSA-N 235.283 1.857 0 40 BDAB O=C1NCCN1C1CCN(c2ccccn2)CC1 49321521 JOPRVQAAEPXJIE-UHFFFAOYSA-N 246.314 1.076 0 40 BDAB O=C(/C=C/c1ccco1)NCCc1c[nH]cn1 13591610 WRUNSASLZSTMQG-ONEGZZNKSA-N 231.255 1.375 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)Nc1cccc(O)c1 4110032 LGDPMGQENSRRCF-BDAKNGLRSA-N 221.212 1.051 0 40 BDAB O=C(O)[C@H](c1ccccc1)C1CCNCC1 82366465 UHLKVWIBIPNNPG-GFCCVEGCSA-N 219.284 1.854 0 40 BDAB C[C@H](NCc1ccccc1Cl)C(=O)O 19787706 FHNTYTHJNWCVLN-ZETCQYMHSA-N 213.664 1.903 0 40 BDAB in-vitro CCOC(CSCC(=O)OC)OCC 82486367 UOCLMFPXRYTEPE-UHFFFAOYSA-N 222.306 1.292 0 40 BDAB COc1ccc(OC)c([C@@H](CN)N(C)C)c1 19796336 PHGQORFMVUSULO-LLVKDONJSA-N 224.304 1.265 0 40 BDAB O=C(NCC1(O)CCCCC1)Nc1ccccn1 65567631 RCMVQCHTOMNOIQ-UHFFFAOYSA-N 249.314 1.898 0 40 BDAB CNS(=O)(=O)c1ccccc1C(F)(F)F 6452432 LBRSZTHGPGJXMS-UHFFFAOYSA-N 239.218 1.614 0 40 BDAB COC(=O)c1cccc(OCC2CCNCC2)c1 14631447 ZDZPLNNSHWUJRM-UHFFFAOYSA-N 249.310 1.852 0 40 BDAB in-vitro O=C(Nc1ccccc1F)[C@H]1CSCN1 19475836 XDWHGLTZDREMRA-SECBINFHSA-N 226.276 1.427 0 40 BDAB in-vitro Cc1ccc(NC(=O)[C@@H]2CCCO2)cc1N 19433000 PVRUCJQUVOFJAK-NSHDSACASA-N 220.272 1.695 0 40 BDAB O=C(O)[C@H]1CSCN1C(=O)C1CCCC1 19482576 ZELXUMDRQDSOPX-MRVPVSSYSA-N 229.301 1.163 0 40 BDAB in-vitro COCCn1cc(C(=O)O)c2ccccc2c1=O 72220575 BBPYCFANIJHLGI-UHFFFAOYSA-N 247.250 1.346 0 40 BDAB Cc1cccc(NC(=O)N2CC[C@@H]([C@@H](C)O)C2)n1 97378564 RIYOCVOQNGOFSB-GHMZBOCLSA-N 249.314 1.625 0 40 BDAB Cc1[nH]ccc1C(=O)N[C@@H]1CCC[C@]1(C)CO 95427200 RIIUWLPRXHKHCY-DGCLKSJQSA-N 236.315 1.604 0 40 BDAB C[C@]1(C2CC2)NC(=O)N(CC2CCC2)C1=O 98013830 XTIXYVTVTMWPMS-GFCCVEGCSA-N 222.288 1.507 0 40 BDAB Cc1ccc(C(=O)NC2CCCC2)nn1 74751887 UPJGWEHZUIKTIN-UHFFFAOYSA-N 205.261 1.457 0 40 BDAB COc1cccc(-c2c(CN(C)C)noc2N)c1 26512535 GDBZFIVKLCCBJW-UHFFFAOYSA-N 247.298 1.994 0 40 BDAB Cc1c(NCc2ccnn2C)cnn1C 20350993 ITGJTDTWFHQZIJ-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC(=O)N1CCN(C(=O)CCC(C)C)CC1 33023642 SAORNCNVFUBNSH-UHFFFAOYSA-N 226.320 1.113 0 40 BDAB C=CC(=O)N1CCN(Cc2ccccc2)CC1 34448712 ALDAIZWQFXPRRR-UHFFFAOYSA-N 230.311 1.517 0 40 BDAB O=C(O)c1ccc(-n2cnnc2)c(Cl)c1 34929135 SRICZEBOHJZEGQ-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB COc1cc(O)c(C(C)=O)c(O)c1C(C)=O 157797 ZUQRDBCPZDOGMJ-UHFFFAOYSA-N 224.212 1.512 0 40 BDAB biogenic COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1C(=O)O 217036873 BNDAPGQFYAJKCQ-ZWNOBZJWSA-N 234.251 1.820 0 40 BDAB CN(Cc1cccc(C(F)(F)F)c1)C(=O)CN 79420823 NHAIPCDIRWEFOW-UHFFFAOYSA-N 246.232 1.623 0 40 BDAB CCN(C)Cc1cc(O[C@H]2CCNC2)ccn1 1535202647 SCQCBROBTDABSA-ZDUSSCGKSA-N 235.331 1.274 0 40 BDAB CN1CCC[C@H]1c1ccc(N2CCOCC2)nc1 72216148 RANFLFIXFQBPPO-ZDUSSCGKSA-N 247.342 1.685 0 40 BDAB C[C@H](NCC1CCNCC1)c1nccs1 70733412 XCTVDPVUAJGJNR-VIFPVBQESA-N 225.361 1.793 0 40 BDAB CC(C)c1nnc2ccc(N3CCCC3)nn12 32071856 PCORCJIROXVISD-UHFFFAOYSA-N 231.303 1.848 0 40 BDAB Cc1cc(NC(=O)c2cnn(CC(C)C)c2)[nH]n1 180327167 VQJGBKGBGDBPBX-UHFFFAOYSA-N 247.302 1.823 0 40 BDAB O=C(NC1CCCC1)[C@@H]1Cc2ccccc2CN1 34754818 ASVRWOTWVIQPRO-AWEZNQCLSA-N 244.338 1.760 0 40 BDAB COc1ccc(O)c(C(=O)N2CCCC2)c1 32892695 DGWJTVLRVPSZOT-UHFFFAOYSA-N 221.256 1.637 0 40 BDAB C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1cncc(F)c1 183572272 MZBTUQCXBCZXRY-GBIKHYSHSA-N 236.290 1.808 0 40 BDAB c1ncc(CNC23CCC(CC2)C3)cn1 378652764 UOAUIJCSHSEKSP-UHFFFAOYSA-N 203.289 1.899 0 40 BDAB C[C@@H](c1cnccn1)N1CCC(CO)CC1 72203847 QRLONDWFCDODGS-JTQLQIEISA-N 221.304 1.242 0 40 BDAB CCN1CCC[C@@H]1c1c[nH]c(=O)c(C)c1 72217949 QSBCNQZOGXYWCX-LLVKDONJSA-N 206.289 1.840 0 40 BDAB CCOc1cnc(Br)cn1 35635810 HWIJBTHXRWXTMB-UHFFFAOYSA-N 203.039 1.638 0 40 BDAB in-vitro Brc1cnc(N2CCOCC2)cn1 44116738 KFJSCEYEZRTFOU-UHFFFAOYSA-N 244.092 1.076 0 40 BDAB C=Cc1cnc(N2CCN(C(C)=O)CC2)cc1C 72223743 BGNBGYSHLJOYEU-UHFFFAOYSA-N 245.326 1.702 0 40 BDAB Fc1ccc(-n2cnnc2C2CCNCC2)cc1 82552804 UXYPQAHJXNAJFF-UHFFFAOYSA-N 246.289 1.873 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C(=O)C[C@@]2(C)C1 199623956 ZHAYAUIMRPDSNP-UFBFGSQYSA-N 225.288 1.832 0 40 BDAB CCOC(=O)CSc1nnc(C)o1 41368602 KAKGCGQABNOUFW-UHFFFAOYSA-N 202.235 1.033 0 40 BDAB CC[C@@H]1C(=O)NCCN1C(=O)OC(C)(C)C 82476455 MVQCWVYDOOAMIA-MRVPVSSYSA-N 228.292 1.132 0 40 BDAB COc1cccc([C@H]2CNc3nc[nH]c(=O)c32)c1 96517551 GZGSYAZQXDUOJP-SNVBAGLBSA-N 243.266 1.336 0 40 BDAB O=S(=O)(c1ccc(F)cc1)N1CCCO1 96008252 LNHMQPDAGHMNLX-UHFFFAOYSA-N 231.248 1.152 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@@H]2NC(=O)C[C@@H]21 96245651 LVEFXTYMVAJTLM-RYUDHWBXSA-N 244.294 1.098 0 40 BDAB c1ccc(CN2CCO[C@@H]3CNCC[C@H]32)cc1 96082157 OLWKHFKTUXKTFC-ZIAGYGMSSA-N 232.327 1.249 0 40 BDAB Cc1cc(CN(C)[C@H]2CCCC[C@H]2O)no1 253624863 WFFXKCVIWUDEFB-NWDGAFQWSA-N 224.304 1.718 0 40 BDAB Cc1nn(C)cc1CNCc1ccnn1C(C)C 256052439 NIKSGBOBICGMBP-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(N(C)C)cc1 259758185 LBLTZAGALIHVHZ-OLZOCXBDSA-N 248.326 1.229 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1[C@H]2N 256053929 UEVQWWIIKCKFPR-KYXWUPHJSA-N 226.320 1.637 0 40 BDAB CC(C)CNS(=O)(=O)c1cccc(F)c1 20815387 YDJSVKFCHWOUBQ-UHFFFAOYSA-N 231.292 1.760 0 40 BDAB Cc1ccccc1OC[C@]1(O)CCCNC1 383823057 JITLWQBDAPCYTB-ZDUSSCGKSA-N 221.300 1.488 0 40 BDAB CNC(=O)[C@@H]1CCCN1Cc1ccccc1 48963147 JIOSNSGURRVEHH-LBPRGKRZSA-N 218.300 1.397 0 40 BDAB CCCC[C@@H](C(=O)OC)N1C[C@@H](O)C(C)(C)C1 388232259 SEMILKGADUGKNI-WDEREUQCSA-N 243.347 1.421 0 40 BDAB N[C@H]1CCC[C@H]1C(=O)Nc1ccc2[nH]ncc2c1 85361586 KVTTZHOQNNHCCJ-MNOVXSKESA-N 244.298 1.629 0 40 BDAB CCN(CC)C(=O)[C@@H](C)NC(=O)c1ccoc1 40527746 HXUYBECSKLMAJG-SECBINFHSA-N 238.287 1.266 0 40 BDAB O[C@H]1Cc2ccccc2[C@H]1Nc1ncccn1 80572385 POAXVFIPLHHBNS-NWDGAFQWSA-N 227.267 1.547 0 40 BDAB C[C@H]1CCCN(C(=O)c2nc[nH]n2)CC1 87444331 CBSNZNJQIHLUGU-QMMMGPOBSA-N 208.265 1.067 0 40 BDAB C1CSCCN(Cc2nnc(C3CC3)o2)C1 95441990 BVPZVDPCVBFCDF-UHFFFAOYSA-N 239.344 1.886 0 40 BDAB CC(C)(C)CNc1ccc(OCCO)nc1 95436150 BTZURDLTBPPGSO-UHFFFAOYSA-N 224.304 1.911 0 40 BDAB COc1nc(Br)cc(C)c1N 1537958125 LEIQJZFQJIRZSC-UHFFFAOYSA-N 217.066 1.743 0 40 BDAB OCCNc1c(F)c(F)c(F)c(F)c1F 2243791 IWARAODSCTXESJ-UHFFFAOYSA-N 227.132 1.786 0 40 BDAB Cc1nnc(N2CC(Oc3ccncc3)C2)s1 1888901325 NRDVTQWKOZVNFE-UHFFFAOYSA-N 248.311 1.509 0 40 BDAB CC(=O)c1ccc(NC(=O)c2nc[nH]n2)cc1 5685894 NUWUSVJCUYLMLH-UHFFFAOYSA-N 230.227 1.260 0 40 BDAB CCc1noc(C)c1[C@@H]1CCCN1CC(=O)O 12398637 NOHJZBJJBYKAJB-JTQLQIEISA-N 238.287 1.767 0 40 BDAB CCOC(Cn1ccnc1C=O)OCC 12411217 WCNJJBSBJKIDMG-UHFFFAOYSA-N 212.249 1.095 0 40 BDAB COC(=O)[C@H](C)Nc1ccc(F)c(F)c1 15444449 PSRIOZLLGJKLJK-LURJTMIESA-N 215.199 1.938 0 40 BDAB Cc1cc(C(=O)N2CCc3ccccc3C2)[nH]n1 15943156 YLESOQNMNFGTQC-UHFFFAOYSA-N 241.294 1.917 0 40 BDAB C/C=C(/C)[C@]1(CC)C(=O)NC(=O)N(C)C1=O 16926610 NCVHDTCOFYKMMM-JPVGGKMYSA-N 224.260 1.057 0 40 BDAB C[C@@H]1CNC[C@@H](C)N1Cc1ccccc1 19364815 BNPHYNQCHNBJEL-VXGBXAGGSA-N 204.317 1.869 0 40 BDAB N=c1sccn1CC(=O)NC1CCCC1 8775623 FAIAUEKRESEQHE-UHFFFAOYSA-N 225.317 1.088 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cn1 22169541 YSCGGRGIJPEWPL-NSHDSACASA-N 248.282 1.469 0 40 BDAB CN1CC[C@H]2[C@@H](CCN2C(=O)OC(C)(C)C)C1 953028982 HLWCYSDJNMWINP-QWRGUYRKSA-N 240.347 1.948 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc2c(c1)OCO2 30187 TTWSVSHYHPFWAE-MRVPVSSYSA-N 221.256 1.944 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCOCC1 40473176 MSSCHIMEXUJPHP-VXGBXAGGSA-N 240.347 1.108 0 40 BDAB Cc1cnc(C(=O)Nc2cc(C)nn2C)cn1 40512243 JRWGYHAQPFFNRB-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB Cc1c([C@H](C)NC(=O)CC(C)C)cnn1C 40504997 HGUUDSABKKZMST-VIFPVBQESA-N 223.320 1.952 0 40 BDAB Cc1c(Cl)cccc1NC(=O)CCC(N)=O 221329 LGVHNKHSJDVEKH-UHFFFAOYSA-N 240.690 1.852 0 40 BDAB Cc1cccc([C@@H](N)c2nccn2C)c1 11735119 DZUHZLGWRQAXQE-LLVKDONJSA-N 201.273 1.777 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CCN(C=O)CC2)c(C)c1 514563 VUYCIDGAPMQCHS-UHFFFAOYSA-N 246.310 1.218 0 40 BDAB C[C@H]1C(=O)NCCN1Cc1ccc(Cl)cc1 60377281 REMSVZKPAZLHBU-VIFPVBQESA-N 238.718 1.660 0 40 BDAB CN(C)C(=O)[C@]12CC[C@H](C1)C(C)(C)C2=O 1448521 GCRMAYACEYEOEI-PRHODGIISA-N 209.289 1.470 0 40 BDAB CC(=O)N[C@H](C(=O)NCc1ccco1)C(C)C 21333507 UIHPVBWMGOOYCX-NSHDSACASA-N 238.287 1.057 0 40 BDAB COC(=O)[C@@H]1CC=C(C)C[C@H]1C(=O)OC 1709872 GODQWBQDOFWJQS-RKDXNWHRSA-N 212.245 1.305 0 40 BDAB CCOC(=O)NC(CC)NC(=O)OCC 1587789 MROFIVUHHYJHON-UHFFFAOYSA-N 218.253 1.215 0 40 BDAB N[C@]1(C(=O)O)CCC[C@@H]1c1ccccc1 1702665 RULYYVOPNAPNTJ-ZYHUDNBSSA-N 205.257 1.736 0 40 BDAB CCCCCC(C)=C1C(=O)NC(=O)NC1=O 1714782 RANJAEQNKYEPCZ-UHFFFAOYSA-N 224.260 1.249 0 40 BDAB CC(=O)O[C@@H](c1ccccc1)[C@@H]1CCOC1=O 1742518 ISTAMBZGSCJOLX-RYUDHWBXSA-N 234.251 1.854 0 40 BDAB CC(=O)OCC(=O)Nc1cccc(Cl)c1 2726592 ZTOFIGAKFYAJPE-UHFFFAOYSA-N 227.647 1.842 0 40 BDAB Cc1ccc(OCC(=O)Nc2nnc[nH]2)cc1 6213346 AZDDUBBZZFYAKB-UHFFFAOYSA-N 232.243 1.131 0 40 BDAB C[C@@H]1C=C(C(F)F)NC(=S)[C@H]1C#N 9426704 IXWXBLZGRVZYPU-UHNVWZDZSA-N 202.229 1.842 0 40 BDAB N[C@@H](c1cccnc1)[C@@H](N)c1cccnc1 22860005 XPLJUOJBKASXBU-RYUDHWBXSA-N 214.272 1.176 0 40 BDAB O=C(NC1CC1)N[C@H](CO)c1ccc(F)cc1 71909540 CAMHYRKFEWKJIC-LLVKDONJSA-N 238.262 1.321 0 40 BDAB OCC[C@@H]1CCN(Cc2cccnc2)C1 96424553 JCTUMQILLNXMBO-NSHDSACASA-N 206.289 1.286 0 40 BDAB COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C=C[C@H]1[C@H]1C=C[C@H]12 105189820 TZIBSCPYGCMVKB-XFVKVHEMSA-N 248.278 1.183 0 40 BDAB COc1ccc(-c2ccc(N)cc2)nn1 26420629 WAMQNXJKSCISIX-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB O=C(O)CCNC(=O)/C=C/c1ccccc1 1792743 RHVXIMHTRDBXMQ-VOTSOKGWSA-N 219.240 1.291 0 40 BDAB in-vitro CCCSc1nc(OC)cc(=O)[nH]1 59417355 WICYDMSLCMNBJC-UHFFFAOYSA-N 200.263 1.281 0 40 BDAB OC1(c2ccc3c(c2)OCO3)C[C@H]2CC[C@H](C1)N2 100457253 JPDMMIBUWYMREZ-GHMZBOCLSA-N 247.294 1.517 0 40 BDAB O=C(O)CNC1C2CC3CC(C2)CC1C3 1892843 PFZMRLJAZFISGP-UHFFFAOYSA-N 209.289 1.485 0 40 BDAB COc1ncccc1C(=O)NCc1ccncc1 44442815 PANBLWKMXCDRRZ-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB CC[C@@H](CO)NC(=O)c1ccc2[nH]ncc2c1 35607434 ZCBLXXKPKJXXFC-JTQLQIEISA-N 233.271 1.064 0 40 BDAB Clc1nccn2c(-c3cnccn3)nnc12 70616371 YOVFIWYMPVWEEF-UHFFFAOYSA-N 232.634 1.235 0 40 BDAB CC(C)Cn1nccc1[C@@H]1CCCN1CCN 22763041 UAGVVJXWBKWAPK-LBPRGKRZSA-N 236.363 1.635 0 40 BDAB Cc1cc(C(=O)Nc2ccncc2)n(C)n1 28576464 AQRFNMAKLUGPNS-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB Cc1c2c(C(=O)O)cc(=O)[nH]c2nn1C(C)C 22637873 BWUSXJZOLWTIGX-UHFFFAOYSA-N 235.243 1.312 0 40 BDAB O=C(NC1=NCCS1)C1CCCCC1 6087717 CPGJCOKLIMIVBU-UHFFFAOYSA-N 212.318 1.786 0 40 BDAB CCO[C@H](C)c1nc(C(=O)O)cs1 68577087 NBBIVCFGEMSRSY-RXMQYKEDSA-N 201.247 1.939 0 40 BDAB in-vitro C[C@@H](c1ccco1)N(C)S(C)(=O)=O 69094014 DLECFIVMYKFLKF-ZETCQYMHSA-N 203.263 1.232 0 40 BDAB Cn1cccc1C(=O)/N=c1/sccn1C 69101296 RVWYDZJQTHPGTE-ZHACJKMWSA-N 221.285 1.166 0 40 BDAB N[C@](C(=O)O)(c1ccccc1F)C(F)(F)F 69548784 RHJJESUFHXMQBS-QMMMGPOBSA-N 237.152 1.627 0 40 BDAB in-vitro CNC(=O)C12CC(CN1Cc1ccccc1)C2 97125038 WDNHHFJWFBKJJJ-UHFFFAOYSA-N 230.311 1.397 0 40 BDAB COC(=O)CCC(=O)N1CCCC[C@@H]1C 69352057 UGAXJDLDPDUASP-VIFPVBQESA-N 213.277 1.341 0 40 BDAB COC(C)(C)CNC(=O)OC(C)(C)C 66055305 OCIHEYUEIBOCSJ-UHFFFAOYSA-N 203.282 1.936 0 40 BDAB CONC(=O)c1ccc(NC(=O)OC)cc1 30867133 CTKSUVCKPQCUJN-UHFFFAOYSA-N 224.216 1.156 0 40 BDAB O=C(NC[C@H]1CCCNC1)OCc1ccccc1 39951992 OQLARKAOVCMSQV-ZDUSSCGKSA-N 248.326 1.912 0 40 BDAB CCNC(=O)c1cccc(-c2cncnc2)c1 32516115 HAWMJUJXQZKPRB-UHFFFAOYSA-N 227.267 1.893 0 40 BDAB Nc1nc([C@H]2CCCCN2)cc(C(F)(F)F)n1 72343663 QEMBPMYPJSEMEZ-ZCFIWIBFSA-N 246.236 1.892 0 40 BDAB COC(=O)CC(=O)Cc1cccc(OC)c1 35316373 YCNVPULFJSAQLF-UHFFFAOYSA-N 222.240 1.370 0 40 BDAB NCc1cc(C(=O)O)c2ccccc2c1 1535645839 NWPMIVZNYZADIG-UHFFFAOYSA-N 201.225 1.997 0 40 BDAB COC(=O)C[C@@H]1COc2ccccc2O1 39471932 DEEILRVEDSJFNU-MRVPVSSYSA-N 208.213 1.390 0 40 BDAB Cc1cc(C(=O)O)nn1Cc1ccncc1 77324576 LFFNIAKNSMFTJE-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB CN(C)[C@@H]1CCCC[C@@H]1N(CCN)C1CC1 79406390 VFPRPBYSHOJXEH-OLZOCXBDSA-N 225.380 1.282 0 40 BDAB O=C1CC[C@](C(=O)O)(c2ccccc2)CCN1 217638032 KWDQJEHRJDTHFZ-CYBMUJFWSA-N 233.267 1.309 0 40 BDAB OCCc1cc([C@@H]2CCN(CC3CC3)C2)n[nH]1 72383319 CJTJRNKWGCEBRH-LLVKDONJSA-N 235.331 1.144 0 40 BDAB O=C(CC1CCNCC1)N1CCCSCC1 42444706 WAVXQJOZILBDKK-UHFFFAOYSA-N 242.388 1.342 0 40 BDAB O=C(O)[C@H]1CC[C@@H](C(=O)N2CCCCC2)S1 225764857 FPNRINAWNFXOKO-DTWKUNHWSA-N 243.328 1.348 0 40 BDAB CC[C@@H](CN)C1CN(C(=O)OC(C)(C)C)C1 83069697 RUTWJTIFCWUFKM-VIFPVBQESA-N 228.336 1.838 0 40 BDAB COc1ccc(CNCCN)cc1Cl 83188722 OCMNXVAUZWCPPE-UHFFFAOYSA-N 214.696 1.397 0 40 BDAB CCNCc1cnn(C)c1C(F)(F)F 85654944 QCHDIJPTNULARN-UHFFFAOYSA-N 207.199 1.548 0 40 BDAB CCCNC(=O)c1ccc2ncc(=O)[nH]c2c1 98211218 PJQQSJBEAQGKNX-UHFFFAOYSA-N 231.255 1.063 0 40 BDAB C[C@H]1C[C@H](c2ccccc2F)N(CC(N)=O)C1 98015861 KHVZQBBKGZWEEO-JOYOIKCWSA-N 236.290 1.694 0 40 BDAB Cc1ccccc1/C=C1/NC(=O)N(C)C1=O 238498363 ZRFXGGIOUHTSCX-JXMROGBWSA-N 216.240 1.518 0 40 BDAB c1cc2ccoc2c(N2CCNCC2)n1 96517478 DEWCAFZBKRBLSF-UHFFFAOYSA-N 203.245 1.237 0 40 BDAB CCCC[C@H](C)C(=O)N(C)[C@H](C)C(N)=O 252491304 LLJVFIKSBGSGGH-DTWKUNHWSA-N 214.309 1.145 0 40 BDAB CCCCCC(=O)OC[C@@H]1COC(=O)C1 253394180 ARXPTSNBVAKGCE-SECBINFHSA-N 214.261 1.673 0 40 BDAB biogenic,in-vitro Cc1cc(C)nc(C[C@H]2CCCN(CCO)C2)n1 257258228 KSXDFHXVIKOTOI-CYBMUJFWSA-N 249.358 1.340 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1cccc(N)c1 252516218 QOISGXDCUJFTKH-RYUDHWBXSA-N 234.299 1.087 0 40 BDAB CC(C)(NC(=O)c1ccccc1)C(N)=S 40349915 WSVPANCBAHVFHN-UHFFFAOYSA-N 222.313 1.481 0 40 BDAB in-vitro C[C@H]1NCCC[C@H]1N(C(=O)O)C(C)(C)C 675082752 FEICUEXUBYVVQK-RKDXNWHRSA-N 214.309 1.905 0 40 BDAB C[C@H](c1ccccc1F)N(CC(N)=O)C1CC1 49237345 TWIYLNNXCBMSRF-SECBINFHSA-N 236.290 1.836 0 40 BDAB CC(C)c1cccc(-n2cc(CN)nn2)c1 50224094 KVWFAXRKVNGUTM-UHFFFAOYSA-N 216.288 1.849 0 40 BDAB CN(CC(N)=O)Cc1cc(Cl)cc(Cl)c1 52070735 BXYGLEOZVGRYJE-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB COC[C@H](C)N(C)C(=O)Cc1cccc(N)c1 52923152 RAERBPPYEDZHCC-JTQLQIEISA-N 236.315 1.305 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H](CO)C[C@H]2C[C@H]21 59280474 DBOGUJDUACLSTB-DJLDLDEBSA-N 213.277 1.377 0 40 BDAB Cc1nnn(Cc2ccccc2)c1C(=O)O 82369306 KLHVKYHFVJZFDC-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB CCOC(=O)c1cccc2cn(C)nc12 87493352 XPKNUYARZMBJHV-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB in-vitro Nc1cccc(-c2cnc(N3CCC3)nc2)n1 1242699729 ZGTHZGXXOBRSOW-UHFFFAOYSA-N 227.271 1.331 0 40 BDAB O=C(NCc1ccccc1)C1C[C@H]2O[C@@H]2C1 100260339 DQKUKLSVKDKGQN-VXGBXAGGSA-N 217.268 1.480 0 40 BDAB NN1C(=O)C[C@H](c2cccc(Cl)c2)C1=O 5759296 XZEKJPZKBUAPIX-MRVPVSSYSA-N 224.647 1.056 0 40 BDAB C[C@H]1C[C@@H](C(F)(F)F)n2ncnc2N1 13129910 RIKPLJUPVXHVAO-WHFBIAKZSA-N 206.171 1.586 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ccc3nnnn3n2)C1 14242661 LSHVOALCNUNMQG-RKDXNWHRSA-N 232.291 1.002 0 40 BDAB COC(=O)/C=C/c1c[nH]c2nccnc12 17024354 GOJFUNLAWRWBDG-NSCUHMNNSA-N 203.201 1.144 0 40 BDAB CC1CCN([C@@H](CN)c2cccnc2)CC1 19771665 FHSGAHODISKNAP-ZDUSSCGKSA-N 219.332 1.813 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]2[C@@H](N)C1 250595832 RGUXKOMAMWNWBO-VGMNWLOBSA-N 212.293 1.201 0 40 BDAB NNCc1ccc(F)c(Br)c1 19402981 ZPPUZUUYQYNBHT-UHFFFAOYSA-N 219.057 1.552 0 40 BDAB C[C@H](Oc1ccc2nccn2n1)C1CC1 585652323 XHUCZWAIFLZIPH-QMMMGPOBSA-N 203.245 1.907 0 40 BDAB O=c1[nH]nc(O)c2ccc(Br)cc12 20159958 UFWQSROUAIPXQJ-UHFFFAOYSA-N 241.044 1.391 0 40 BDAB O=C(O)CN(C(=O)C1CC1)c1ccccc1 20230799 GDRVBEXGQNAUAW-UHFFFAOYSA-N 219.240 1.514 0 40 BDAB C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1cccnc1 31548989 JYKDRZXZXNKXGR-SECBINFHSA-N 249.314 1.571 0 40 BDAB O=C(NCCn1ccnc1)Nc1cccc(F)c1 40525486 YPEONGOLEFRYTK-UHFFFAOYSA-N 248.261 1.844 0 40 BDAB O=C1CN(/C=C/c2ccccc2)C(=O)N1 32627183 WEZLYFZSOOMMJI-VOTSOKGWSA-N 202.213 1.209 0 40 BDAB in-vitro CCOC(=O)NCCc1nc2ccccc2[nH]1 32628315 USOVKDQYEYEALU-UHFFFAOYSA-N 233.271 1.852 0 40 BDAB CN(C)C[C@H]1CCCC[C@H](CN(C)C)C1=O 1717418 QDDPJRXRDUAAMR-VXGBXAGGSA-N 226.364 1.485 0 40 BDAB CN(C)C[C@@H]1CCCCC[C@@H](CN(C)C)C1=O 3593635 IFVFPEMDOGILFX-STQMWFEESA-N 240.391 1.875 0 40 BDAB CCC[C@@H](C)[C@@H](S[C@@H](CC)C(N)=O)C(=O)O 4897554 ACINIZXVPAZHST-HRDYMLBCSA-N 247.360 1.873 0 40 BDAB Cc1nc(CNC(=O)c2ccccc2F)no1 6861465 IGBZAQCHMQRWSE-UHFFFAOYSA-N 235.218 1.447 0 40 BDAB CN(C)CCNCc1ccc(F)cc1F 21964693 RIQMRARMHJUDDC-UHFFFAOYSA-N 214.259 1.616 0 40 BDAB in-vitro FC(F)(F)c1nc(-c2ccccn2)n[nH]1 72236798 MOGTVLAYAVGOJK-UHFFFAOYSA-N 214.150 1.886 0 40 BDAB in-vitro CCNc1ncc(CN[C@H](C)CC)cn1 62717537 DPICGSXENQAAOD-SECBINFHSA-N 208.309 1.797 0 40 BDAB Fc1cccc(Cl)c1Cc1nn[nH]n1 12359635 KSDYLDZZRANLBM-UHFFFAOYSA-N 212.615 1.583 0 40 BDAB in-vitro O=C(O)/C=C/c1cc2ccccc2[nH]c1=O 988847 OURWGONIRUVXGY-AATRIKPKSA-N 215.208 1.626 0 40 BDAB in-vitro N[C@@H]1CCN(C(=O)Nc2ccccc2)C1 50228873 MFYRCAHFLPMSEM-SECBINFHSA-N 205.261 1.252 0 40 BDAB Cc1ccc2c(c1)N(CC(=O)O)C(=O)[C@@H](C)O2 1328816 YZKYYUNSUJDMBU-MRVPVSSYSA-N 235.239 1.194 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)NCCCc1ccccc1 37719254 UAOBPCIVWJZAQG-NEPJUHHUSA-N 247.294 1.456 0 40 BDAB NS(=O)(=O)/C=C/c1ccc(F)cc1 35731524 MGTWJCHMMFWKPV-AATRIKPKSA-N 201.222 1.085 0 40 BDAB in-vitro COCCN1CC[C@H](OC(C)=O)[C@@H](C)[C@@H]1C 2492551 IJRVCTCXVNZQPX-NHCYSSNCSA-N 229.320 1.295 0 40 BDAB CCC[C@H](N)C(=O)N(C)Cc1ccc(C)o1 36873238 PNHSVHUSUFJFAO-NSHDSACASA-N 224.304 1.674 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCC(=O)O 3444817 IUAOYMXHFMJGSV-BDAKNGLRSA-N 245.344 1.499 0 40 BDAB CCNC(=O)CN1CC[C@@H](c2ccccc2)C1 69653496 VXAUCTFUKAXLIP-CYBMUJFWSA-N 232.327 1.612 0 40 BDAB O=C(NCc1nnc2n1CCC2)c1ccccc1 12978320 AYVQUJFMJYDYFK-UHFFFAOYSA-N 242.282 1.154 0 40 BDAB C[C@H]1CN(C(=O)c2ccccn2)C[C@@H](C)O1 13017840 XSFZZAGQIMTITB-AOOOYVTPSA-N 220.272 1.331 0 40 BDAB Cc1nccc(CNC(=O)N[C@@H](C)C(C)C)n1 48852309 YYNRFURFVAHSRS-VIFPVBQESA-N 236.319 1.629 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1C[C@H]1C(=O)O 39093930 ZVABYODYESELSO-RNFRBKRXSA-N 215.249 1.232 0 40 BDAB COc1c(Cl)ccc(O)c1C(=O)O 49582089 UDVPCPDQXIUAKI-UHFFFAOYSA-N 202.593 1.752 0 40 BDAB in-vitro CCOc1cccc(N2CCC(N)CC2)n1 82458056 WABIOYQLZKVGKK-UHFFFAOYSA-N 221.304 1.408 0 40 BDAB COc1ccccc1-c1nc(CN)no1 8729368 SMBJNBGXBLKEBD-UHFFFAOYSA-N 205.217 1.204 0 40 BDAB OCn1nc(-c2ccccc2)[nH]c1=S 6557689 CLSWNDUQSIDSSE-UHFFFAOYSA-N 207.258 1.557 0 40 BDAB CCCCN1CNC(=S)N(CC)C1 20036002 MQPKVYZXYDNZPI-UHFFFAOYSA-N 201.339 1.214 0 40 BDAB N[C@@H](C(=O)NCc1ccco1)c1ccccc1 19507135 SAEIUCCJXSRABA-GFCCVEGCSA-N 230.267 1.596 0 40 BDAB C[C@H](Sc1ccc(F)cc1F)C(N)=O 7921403 XDPCGAUENMTLEV-YFKPBYRVSA-N 217.240 1.931 0 40 BDAB CCCNC(=O)N1CCC[C@@H](C2OCCO2)C1 69292866 JUIGYGFILZZGNH-SNVBAGLBSA-N 242.319 1.191 0 40 BDAB COc1ccnc(N[C@@H](C)[C@H](C)n2cccn2)n1 69376088 VMJGZSNLXPQEHI-UWVGGRQHSA-N 247.302 1.743 0 40 BDAB CCn1cc(NCc2cnn(C)c2)cn1 20350902 IGBLWUKIVYKDMK-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB COc1c(C(=O)O)cnn1-c1ccccc1 19844315 JCVMAHWBQFWHQM-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB in-vitro C[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C 71790940 JNNOAQQODYAQBD-IUCAKERBSA-N 215.293 1.767 0 40 BDAB in-vitro Cc1cc(C)n(-c2ccccc2)c(=O)c1C(N)=O 73658806 BKXFAIIBHTUHGY-UHFFFAOYSA-N 242.278 1.553 0 40 BDAB Cc1nc(Cn2cnc3c(N)ncnc32)cs1 89254160 KMULUMJGOLEMKH-UHFFFAOYSA-N 246.299 1.222 0 40 BDAB CC(C)N1CCN(c2ccc(N)nc2)CC1 35367747 GAPKLZRRWLERHL-UHFFFAOYSA-N 220.320 1.194 0 40 BDAB COc1nscc1I 39219979 NFPCFAHEVUXSPF-UHFFFAOYSA-N 241.053 1.756 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ccc(=O)[nH]c1C 72218234 OEQDQLDFUHDRPW-LBPRGKRZSA-N 234.299 1.757 0 40 BDAB CCOC(=O)CCc1ccncc1OC 38924315 FHVDGHUJKUMIND-UHFFFAOYSA-N 209.245 1.586 0 40 BDAB O=C(O)c1ccc(OC2COC2)c(Cl)c1 76675992 GJEUVJCUZTWMQR-UHFFFAOYSA-N 228.631 1.816 0 40 BDAB CC(C)N1Cc2cccc(C(=O)O)c2C1=O 39320213 ZBGXMUFBUPEYAV-UHFFFAOYSA-N 219.240 1.749 0 40 BDAB c1ncc(-c2ccc(C[C@@H]3CCNC3)nn2)cn1 72388943 IKMJDSAUGVATOV-JTQLQIEISA-N 241.298 1.086 0 40 BDAB Nc1ccc2nc(-c3ccccn3)cn2c1 77303878 BZYXOSFHDMJPBY-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB COC(=O)c1ccc(-c2ccncc2)[nH]c1=O 49474229 YCGHLHRBWPSRNI-UHFFFAOYSA-N 230.223 1.224 0 40 BDAB COc1c(C)cc(-c2noc(CCN)n2)cc1C 75808096 WDZJWHRBLHJOPE-UHFFFAOYSA-N 247.298 1.863 0 40 BDAB Nc1cc(Br)c(O)cc1F 82379244 BKAQTRFGKPSDDG-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB Fc1ccccc1OCCC1OCCO1 41226160 QCWCRTMQETZKFA-UHFFFAOYSA-N 212.220 1.968 0 40 BDAB CN[C@@H]1COc2ccc(Br)cc2C1 84789062 TZQSXAIFKBWBGR-VIFPVBQESA-N 242.116 1.972 0 40 BDAB Cc1occc1C(=O)N[C@H]1CCN2CCCC[C@H]12 46996412 NMYFZTCRZMSXIF-QWHCGFSZSA-N 248.326 1.945 0 40 BDAB COc1cc(C(=O)O)cc(CN(C)C)c1OC 225723114 UNFQCIGKXARTAU-UHFFFAOYSA-N 239.271 1.464 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(Cl)cc1C 48617041 ZMTYKYZECROQDL-UHFFFAOYSA-N 240.690 1.723 0 40 BDAB COCCC(=O)NC[C@]1(C)CCCC[C@H]1O 96450831 OUSKBEOAWWZVKN-PWSUYJOCSA-N 229.320 1.080 0 40 BDAB CC1CCC(O)(CN[C@@H](C(N)=O)C(C)C)CC1 96491670 DRTRRBWRMXCMID-QWKFWESOSA-N 242.363 1.027 0 40 BDAB COc1ccc2c(c(C=O)cn2C)c1N 140595288 JZDYGPWNZMQBIX-UHFFFAOYSA-N 204.229 1.582 0 40 BDAB Cc1ccc(N2CC[C@H](OCCCN)C2)cc1 96528370 IZPMRJZZJGRWTG-AWEZNQCLSA-N 234.343 1.939 0 40 BDAB O=C1C[C@H](c2ccccc2)C2(CCNCC2)N1 96261176 SMRADQIATRNKRA-GFCCVEGCSA-N 230.311 1.412 0 40 BDAB CCCOCCc1nnc(NC(C)=O)s1 95116341 QWQZCMYWAWOFOI-UHFFFAOYSA-N 229.305 1.466 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O1 96062543 IGZIWTBFGUTKLD-GMXVVIOVSA-N 246.310 1.721 0 40 BDAB COC[C@@H]1CN(CC2CC2)Cc2cn(C)nc21 96059820 ZNSVCIBWJJIJLQ-LBPRGKRZSA-N 235.331 1.376 0 40 BDAB Cc1ccncc1S(=O)(=O)C(F)(F)F 242464081 DVJFAHHJTLGXKY-UHFFFAOYSA-N 225.191 1.684 0 40 BDAB C[C@H]1CN([C@]23CNC[C@]24CCC[C@H]34)C[C@@H](C)O1 242687311 UERGXCPSVLJPPD-NDKCEZKHSA-N 236.359 1.238 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CO)c1ccncc1 259246901 KNEJSCLGVHOOKI-SNVBAGLBSA-N 238.287 1.640 0 40 BDAB CCn1ncc2c1CC[C@@H](C(N)=S)C2 575423497 FPUFSEFGTQDMTR-SSDOTTSWSA-N 209.318 1.294 0 40 BDAB Cn1cc(C(=O)O)c(COC2CCCC2)n1 575441470 OZVSZVRBRVHCDO-UHFFFAOYSA-N 224.260 1.578 0 40 BDAB O=C(c1ccoc1)N1CCC[C@H]1Cn1nccn1 675007920 DFDWKRUMQCVEJB-NSHDSACASA-N 246.270 1.176 0 40 BDAB O=C(N[C@H]1CCC[C@H]1O)c1cc(F)ccc1F 16385240 CXHJUSBOQNPMLP-WDEREUQCSA-N 241.237 1.608 0 40 BDAB Cc1c(F)cccc1-n1nnc(C(N)=O)c1C 67264089 PCVDMLKEAHAFEM-UHFFFAOYSA-N 234.234 1.122 0 40 BDAB CCC1(N2CCC2)CCN(C(N)=O)CC1 887343365 KTYJCDYJPXYLJY-UHFFFAOYSA-N 211.309 1.015 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)C[C@H]21 76674331 LCSSPFSWPPGTQU-PSASIEDQSA-N 225.288 1.975 0 40 BDAB CN1CCC(C(=O)N2CCCCC2)CC1 61761478 JFRZJYIBCOTKPC-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB Cc1ccc(CNCCCN2CCOC2=O)nc1 195540101 XSLVGCUWBSHOOB-UHFFFAOYSA-N 249.314 1.322 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1N 21968921 NBAWHUXSLRIABE-QWRGUYRKSA-N 248.326 1.827 0 40 BDAB COc1ccccc1OC[C@H]1COC(=O)O1 34335817 YZXWOTFONXXTKG-QMMMGPOBSA-N 224.212 1.609 0 40 BDAB in-vitro O=C(O)CCSC(=S)N1CCCCC1 5480359 HIQRGZLRYIIPLT-UHFFFAOYSA-N 233.358 1.965 0 40 BDAB Cc1ncc(CCO)c2c1OC(C)(C)OC2 13282922 ILLLSDVZBYAUSK-UHFFFAOYSA-N 223.272 1.570 0 40 BDAB COc1ccc(NC(=O)C[C@@H](C)C(=O)O)cc1 1727786 VEMXRAGRHBXMAM-MRVPVSSYSA-N 237.255 1.745 0 40 BDAB CC[C@@H](C)NS(=O)(=O)c1ccccc1N 20155281 VZCHIMQMMANEDO-MRVPVSSYSA-N 228.317 1.346 0 40 BDAB NCCCC(=O)Nc1ccc2[nH]ncc2c1 37020167 XWEKVOLKMDWODS-UHFFFAOYSA-N 218.260 1.240 0 40 BDAB Cc1noc(C)c1CC(=O)NC[C@H]1CCCO1 36674544 FRMUYXBQPWZQLX-SNVBAGLBSA-N 238.287 1.129 0 40 BDAB Cc1nccc(N2C[C@@H]3CCC[C@@]3(CO)C2)n1 1888843698 VBNSUWAQYITMMD-AAEUAGOBSA-N 233.315 1.384 0 40 BDAB CN(Cc1ccccc1F)[C@@H]1CC[C@H]1O 585298552 XCEMYNMBSBENHG-VXGBXAGGSA-N 209.264 1.781 0 40 BDAB Cc1cccc(Cn2cc(C(=O)O)nn2)c1 50213497 UFVOMOLETAXULP-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB O=C(O)c1cn(-c2ccccc2F)cn1 50225895 PTRVJWBNHWVNEX-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB COC(=O)CCNC(=O)c1cccc(F)c1 40412960 PLVASXOCYPSYDC-UHFFFAOYSA-N 225.219 1.119 0 40 BDAB c1ccc(OCCCNCCn2cccn2)cc1 52092247 CIQSPGBXQUBKEB-UHFFFAOYSA-N 245.326 1.942 0 40 BDAB O=C1c2ccccc2C(=O)N1CC(F)(F)F 39959 IMSVLACYLZOPOK-UHFFFAOYSA-N 229.157 1.845 0 40 BDAB O=C1Nc2ccccc2[C@]12OCCS2 365931 ZIBIJMUZBVWSHR-SNVBAGLBSA-N 207.254 1.555 0 40 BDAB C[C@H](C(=O)N(C)C1CCCC1)n1cccn1 32769182 ARMGZKUMLQFNIU-SNVBAGLBSA-N 221.304 1.845 0 40 BDAB COCCOC(=O)COc1ccccc1 1597120 NQCQPQZMEDGGGU-UHFFFAOYSA-N 210.229 1.255 0 40 BDAB CCCC(C)(C(=O)OCC)C(=O)OCC 1696697 DTHLCPJSRSNVLX-UHFFFAOYSA-N 216.277 1.919 0 40 BDAB in-vitro COc1cc2c(cc1N)-c1ccc(N)cc1[C@@H]2O 1714604 VXZLPYLSRJWNKP-AWEZNQCLSA-N 242.278 1.922 0 40 BDAB CN1CC[C@H](O)N(c2ccccc2)C1=S 3160700 NDRJYKKMYHWPSF-JTQLQIEISA-N 222.313 1.432 0 40 BDAB CC(C)NC(=O)c1ccc(S(C)(=O)=O)cc1 3621302 CRGIDUSENXTYBZ-UHFFFAOYSA-N 241.312 1.228 0 40 BDAB COC(=O)c1ccc(F)cc1C(=O)OC 21982523 UPXQAPWOMHKSBU-UHFFFAOYSA-N 212.176 1.399 0 40 BDAB NCC1(c2ccc3c(c2)OCO3)CCC1 20429531 VOXZHTBTICSXLI-UHFFFAOYSA-N 205.257 1.796 0 40 BDAB CCOC(=O)c1ccc(N(C)C)c(N)c1 22124350 LDNOYGFOGCRYKP-UHFFFAOYSA-N 208.261 1.512 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCSC1=O 34385345 IXUYHRLEDLSFSX-ZCFIWIBFSA-N 217.290 1.543 0 40 BDAB in-vitro CC(C)=CCCC1=CC[C@@H]2C(=O)N(N)C(=O)[C@@H]2C1 101420420 LFPHXTMMFVROII-NWDGAFQWSA-N 248.326 1.928 0 40 BDAB CC[C@@H](C)NC(=O)N[C@@H](C)c1cnn(C)c1C 47577816 VWKQUESSPMMKSP-BDAKNGLRSA-N 238.335 1.887 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCO1 1466468 CYNRGORMVRWSMU-LLVKDONJSA-N 249.266 1.211 0 40 BDAB CC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1nnc[nH]1 106915972 RSPLRGITACONAA-NAKRPEOUSA-N 248.330 1.808 0 40 BDAB CCc1c(N)nc(C2(N)CCCCC2)[nH]c1=O 71859361 PBUVOJUIMYSAKV-UHFFFAOYSA-N 236.319 1.033 0 40 BDAB CCC(C(=O)O)(C(=O)O)c1ccccc1 1681313 KDEAZJJSARLKAO-UHFFFAOYSA-N 208.213 1.504 0 40 BDAB COC(=O)c1ccccc1[C@@H]1CCNC1 44135380 ASAPISFCAQAERO-SECBINFHSA-N 205.257 1.550 0 40 BDAB CC(C)(C)OC(=O)NC12CCC(C(=O)O)(C1)C2 12506814 OLKBFKZGMNENLF-UHFFFAOYSA-N 241.287 1.909 0 40 BDAB O=C(O)C1=C[C@H]2C[C@H]1[C@H]1C[C@@H](C(=O)O)C[C@@H]21 104145971 LQAQTVXMFLCODV-QVWMKHDWSA-N 222.240 1.374 0 40 BDAB O=C(NC1CC1)c1cccc(N2CCOC2=O)c1 44966050 OPEUYXXOKNOMSH-UHFFFAOYSA-N 246.266 1.535 0 40 BDAB O=C(OCC(=O)N1CCCC1)c1ccccc1O 3530459 UNSYQJSBWSYIKI-UHFFFAOYSA-N 249.266 1.171 0 40 BDAB C[C@]1(c2nc(C3CC3)no2)CCCNC1 62871905 ODXWKGJGMCRDPO-NSHDSACASA-N 207.277 1.588 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCC2)COCCN1 306145636 LEMWYGNLZDAYFQ-CQSZACIVSA-N 233.311 1.847 0 40 BDAB O[C@H]1CCN(Cc2cc(F)ccc2F)C1 38538998 LXDOJAULAVPVLN-JTQLQIEISA-N 213.227 1.531 0 40 BDAB Nc1ccc(Cl)cc1C(O)(O)C(F)(F)F 38980147 ASWVRQMOOIXPCJ-UHFFFAOYSA-N 241.596 1.622 0 40 BDAB CCCCC[C@H](C)NS(=O)(=O)CCOC 72230497 NPPRRPIOSXCZGZ-JTQLQIEISA-N 237.365 1.521 0 40 BDAB Cc1ccn(-c2ccccc2C(=O)O)n1 19414061 NWGNIDQETDJEDN-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB O=C(CCn1cncn1)Nc1ccc(F)cc1 4785080 CPVHPLXRSOEVSX-UHFFFAOYSA-N 234.234 1.446 0 40 BDAB Cc1ccc(C2=NC(C)(C)NC2=O)cc1 4891332 ZXBKOKRKDWSFGW-UHFFFAOYSA-N 202.257 1.650 0 40 BDAB Cc1ccc(C2=NO[C@](C)(C(=O)O)C2)o1 71981043 ORTMKAQEDXSSQW-JTQLQIEISA-N 209.201 1.556 0 40 BDAB COc1cccc([C@H](CN)N2CCOCC2)c1 19796128 KAKBHBNFLTVSIQ-ZDUSSCGKSA-N 236.315 1.027 0 40 BDAB CCN(CC)CC(=O)N(C)Cc1ccncc1 68029429 QDBVVYKPZMDPDB-UHFFFAOYSA-N 235.331 1.382 0 40 BDAB COc1ccc([C@@H](N)c2nccn2C)cc1 7986297 NGFVORJRIAJDAY-LLVKDONJSA-N 217.272 1.477 0 40 BDAB in-vitro COC(=O)c1ccc2[nH]c(C)cc(=O)c2c1 8578929 CYEOHPNHZLBIFV-UHFFFAOYSA-N 217.224 1.623 0 40 BDAB in-vitro O=C1CC2(CCC2)S(=O)(=O)c2ccccc21 114240344 YJHAPWGZNRQSAV-UHFFFAOYSA-N 236.292 1.969 0 40 BDAB CCC1CCC(NC(=O)[C@H](C)NC(C)=O)CC1 74385706 QDFCVPABXNHSNX-GCVQQVDUSA-N 240.347 1.596 0 40 BDAB CC(C)[C@@H]1CCCN1C(=O)c1cccc(N)n1 88852132 PYULDXIMDWTELO-NSHDSACASA-N 233.315 1.924 0 40 BDAB CCC(CC)(CO)NC(=O)NC[C@@H]1CCCO1 75093347 OQONOCWCHCIRKG-JTQLQIEISA-N 244.335 1.016 0 40 BDAB CC(C)CSCCCNC(=O)[C@@H]1CCOC1 89856442 UHOKOBJORKQEFN-LLVKDONJSA-N 245.388 1.918 0 40 BDAB CC(C)CN1C[C@H]2CN(C(=O)C(C)C)C[C@@H]2C1 63528473 XXWGTRUIMCWJKX-STQMWFEESA-N 238.375 1.689 0 40 BDAB CCC[C@H](N)CN(C)C1CCN(C)CC1 36873562 SAUZLKOYTUYNMK-NSHDSACASA-N 213.369 1.140 0 40 BDAB CCOc1ccc([C@H]2CN(C)C[C@@H]2N)cc1 217662425 GQILZPOUUGGDAF-OLZOCXBDSA-N 220.316 1.442 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2C)nn1C 32611002 UCXIXKCQOGTIMP-SECBINFHSA-N 221.304 1.743 0 40 BDAB Cc1nc(N)c2ccc([C@H]3CCCCN3)nc2n1 72343707 ZYGFQLMTQQGZGR-SNVBAGLBSA-N 243.314 1.730 0 40 BDAB Cn1ccnc1CNCCc1cccnc1 37718442 SWOOMBLEMPVLIC-UHFFFAOYSA-N 216.288 1.147 0 40 BDAB Cc1ccc(NC(=O)c2ccn[nH]2)c(C(=O)O)c1 37453774 IBCPJSMSYGYNQG-UHFFFAOYSA-N 245.238 1.669 0 40 BDAB COc1ccc(Br)cc1[C@@H](N)CN 35676945 ATBIEYPQQNXRMC-QMMMGPOBSA-N 245.120 1.416 0 40 BDAB O=C1C[C@H](CO)CN1Cc1ccccc1Cl 11893254 FFCSHPJAYHJEPV-VIFPVBQESA-N 239.702 1.681 0 40 BDAB Nc1nc(C2CC2)cc(N2CCCC2)n1 78404605 QSMJLESEVXIQNG-UHFFFAOYSA-N 204.277 1.536 0 40 BDAB CC(C)N(C)CC1CCN(CCO)CC1 79418514 VRHZSCXFUATNSJ-UHFFFAOYSA-N 214.353 1.031 0 40 BDAB CCOc1ccc([C@@H]2CCCN2C=O)cn1 72211766 ZPEAUSCGRUBHLQ-NSHDSACASA-N 220.272 1.774 0 40 BDAB Sc1nnc2ccc(-c3ccccn3)nn12 61966062 WFEMCLNGPHILJI-UHFFFAOYSA-N 229.268 1.475 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1CO 32629387 SRRXFFKYXKCTOS-XHNCKOQMSA-N 213.277 1.234 0 40 BDAB CCCCCCN1CCS(=O)(=O)C[C@@H]1C 77318607 WPSHVJNVBGVUGQ-NSHDSACASA-N 233.377 1.686 0 40 BDAB CN[C@@H](CO)c1ccccc1Br 38121325 JDFOEVZULSZZCM-VIFPVBQESA-N 230.105 1.702 0 40 BDAB c1cnc(Nc2cncc([C@H]3CCCN3)n2)cn1 72376509 QJNQHPALLZZBKQ-SECBINFHSA-N 242.286 1.435 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)Cn2ccccc2=O)C1 45205348 HXKCEYCCDXNCJA-NEPJUHHUSA-N 248.326 1.543 0 40 BDAB COCC(=O)c1cc(F)c(OC)c(F)c1 43504788 XGPRCCSAKHQXLD-UHFFFAOYSA-N 216.183 1.803 0 40 BDAB COc1ccc2c(c1)c(OCC(=O)O)nn2C 225774582 MDEYFFBQBRPTCN-UHFFFAOYSA-N 236.227 1.045 0 40 BDAB COC(=O)c1ccc2c(c1)O[C@@H](C)CN2 84772450 CCYALVDBKXRURC-ZETCQYMHSA-N 207.229 1.666 0 40 BDAB COC(=O)c1ccc(C(=O)c2cc(C)n(C)n2)o1 85392847 LHFIPKVDQRIBIW-UHFFFAOYSA-N 248.238 1.339 0 40 BDAB CC(C)n1ccc(CSc2nnc(O)[nH]2)n1 194641131 PSBPXRLRIUBASX-UHFFFAOYSA-N 239.304 1.580 0 40 BDAB COCCOCc1noc([C@H]2CCCCO2)n1 330894524 FMJCIQBITGTLFF-SECBINFHSA-N 242.275 1.474 0 40 BDAB Cc1ccn(CC(=O)N2CCC=C(F)C2)n1 336194371 MBVYMPBTZXWBPH-UHFFFAOYSA-N 223.251 1.277 0 40 BDAB Cc1nccc(N2CCO[C@H]3CCCC[C@@H]32)n1 96460548 PKIPATHJHNOFAJ-RYUDHWBXSA-N 233.315 1.933 0 40 BDAB COc1cccc(CN2CCOCC2)c1F 90413743 YHNLZVKQCNAFAE-UHFFFAOYSA-N 225.263 1.667 0 40 BDAB CC(C)Cn1nnc2ccc(N)cc2c1=O 96113707 PISITSFXGNCGNO-UHFFFAOYSA-N 218.260 1.030 0 40 BDAB Cn1ccc(C(=O)OCc2ccsc2)cc1=O 96442673 DQYPHEACVXVQST-UHFFFAOYSA-N 249.291 1.804 0 40 BDAB N[C@@H]1CCc2c(ccc(=O)n2CC2CC2)C1 96260661 ZTJNNRMCMJKKGE-LLVKDONJSA-N 218.300 1.074 0 40 BDAB CCNC(=O)NC[C@@H](C)Oc1cccc(F)c1 96431307 AGPZRTCFLRNUBR-SECBINFHSA-N 240.278 1.912 0 40 BDAB CCOC(=O)[C@@H](N)c1cccc(Cl)n1 238253653 HPCGPGMAJJZKGM-QMMMGPOBSA-N 214.652 1.298 0 40 BDAB COC(=O)[C@H](C)SCC[C@H]1CCCN1C 97102252 FYZRCKFLMSGIGQ-VHSXEESVSA-N 231.361 1.765 0 40 BDAB NC(=O)N1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 96161547 TXUPXWCLFMLKOO-BETUJISGSA-N 245.326 1.129 0 40 BDAB CCn1cnc2c(NC[C@@H]3CCCO3)ncnc21 299596795 KTPZXSPWWGGHDE-VIFPVBQESA-N 247.302 1.437 0 40 BDAB COC(=O)C1(CF)CN(C(=O)OC(C)(C)C)C1 260481386 HXVYJZGJIAFZSY-UHFFFAOYSA-N 247.266 1.366 0 40 BDAB Cc1nc(NC(=O)/C=C\C(=O)O)sc1C 100633460 NLPJFIDVGGRSEB-ARJAWSKDSA-N 226.257 1.339 0 40 BDAB O=C(C1CC1)N1C[C@H]2CCC(F)(F)[C@H]2C1 575607495 PLHMCCNODOCHOR-BDAKNGLRSA-N 215.243 1.900 0 40 BDAB OC[C@@H]1CCn2cncc2CN1Cc1ccco1 585096882 DYYJUSJTSJWXGT-NSHDSACASA-N 247.298 1.243 0 40 BDAB C[C@H](C1CC1)N(C1CC1)[C@H]1CNCC[C@@]1(C)O 685936117 FYAXTXJNIYAOCQ-DDTOSNHZSA-N 238.375 1.362 0 40 BDAB Cc1cc(C(=O)NCc2ccc(F)cc2)[nH]n1 54058059 DYAUZISXJZNBIF-UHFFFAOYSA-N 233.246 1.787 0 40 BDAB O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@@H]1CC=CCC1 75161473 ZTFDKIGUDOUVCL-GHMZBOCLSA-N 248.326 1.222 0 40 BDAB CCNCCOC(F)(F)C(F)(F)F 96308336 PUELQMKJKMKFBO-UHFFFAOYSA-N 207.142 1.768 0 40 BDAB Cc1ccc(C(=O)N[C@](C)(CO)C2CC2)cc1 95443421 WGBZTSAXPIYODI-CQSZACIVSA-N 233.311 1.886 0 40 BDAB C1CCN(CCN2CC[C@]3(CCCO3)C2)C1 96051034 AZRYLRAVCPXQAT-CYBMUJFWSA-N 224.348 1.337 0 40 BDAB Cc1nsc(O[C@@H]2Cc3ccccc3[C@@H]2N)n1 585652148 LHHWWERXNWWLKT-MNOVXSKESA-N 247.323 1.850 0 40 BDAB COc1cccc2cc(C(=O)O)c(=O)[nH]c12 11956240 ZOCSBJTWWJARJQ-UHFFFAOYSA-N 219.196 1.235 0 40 BDAB CC(=O)c1cccc(NC(=O)c2ccn(C)n2)c1 5900647 OVDGDKUSKFJEGH-UHFFFAOYSA-N 243.266 1.875 0 40 BDAB O=C1N[C@@]2(C[C@H]3CC[C@@H]2N3)Nc2ccccc21 13568159 ZSRFQAUXAHSYLG-YDEJPDAXSA-N 229.283 1.063 0 40 BDAB CSc1ncc(C(=O)NC(C)C)c(Cl)n1 16740313 LBFYICOOZPOMKL-UHFFFAOYSA-N 245.735 1.990 0 40 BDAB C[C@H](NN)c1cccc(Br)c1 19268657 DKXRRAKWDXKTNI-LURJTMIESA-N 215.094 1.973 0 40 BDAB CC(=O)c1c(O)cccc1OC[C@@H](C)O 157777 XUCAYUZOQRDJRZ-SSDOTTSWSA-N 210.229 1.354 0 40 BDAB CC(C)(C)NC(=O)O[C@H]1CCC[C@@H](O)C1 498045778 YIMDDFYJOMXDQQ-BDAKNGLRSA-N 215.293 1.815 0 40 BDAB N[C@H](CO)C(=O)Nc1ccc2ccccc2c1 5273800 JOPLDMLMXHNTAX-GFCCVEGCSA-N 230.267 1.098 0 40 BDAB biogenic,in-vitro O=C(Nc1cccnc1)c1ccc2[nH]nnc2c1 40489533 DPVWMKGSFCTKTE-UHFFFAOYSA-N 239.238 1.605 0 40 BDAB CCn1ccnc1S[C@H]1C[C@H](C)OC1=O 40485699 NSDYLTXUJMNHDH-YUMQZZPRSA-N 226.301 1.699 0 40 BDAB O=C(O)[C@H]1CC(c2c(F)cccc2F)=NO1 20594140 OAYHQYHXYCIVDZ-MRVPVSSYSA-N 227.166 1.542 0 40 BDAB CN1CCO[C@@H]([C@@H](N)c2ccc(Cl)cc2)C1 101639883 RHYYQGWSIACSKC-NEPJUHHUSA-N 240.734 1.670 0 40 BDAB in-vitro Nc1cc(N)cc(Oc2cc(N)cc(N)c2)c1 27661 LRCJTAYCZKIBGF-UHFFFAOYSA-N 230.271 1.808 0 40 BDAB O=C(N[C@@H]1CCC[C@H](C(=O)O)C1)c1ccco1 70553796 PNRHECSUHBYHNA-DTWKUNHWSA-N 237.255 1.653 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)CCc1ccncc1 11805454 HKYIQKAMLOITOW-LBPRGKRZSA-N 235.331 1.066 0 40 BDAB CCCCCC1(C(C)C)C(=O)NC(=O)NC1=O 1714807 BWIWBKPXIWYKEZ-UHFFFAOYSA-N 240.303 1.575 0 40 BDAB C[C@H]1[C@@H](c2ccccc2)OCCN1C(N)=S 1766705 PXHKIOCZVKFUEC-ONGXEEELSA-N 236.340 1.692 0 40 BDAB CC(=O)OCP(C)(=O)COC(C)=O 2257289 CVPROZKMXFXJMH-UHFFFAOYSA-N 208.150 1.021 0 40 BDAB COC(=O)c1cccc(N2CCCCC2=O)c1 2524429 WBIOFNUPQLMBOK-UHFFFAOYSA-N 233.267 1.990 0 40 BDAB Cc1cc(C)n(Cn2nc(C)c(N)c2C)n1 2535135 LAEGBCUIRWEGAC-UHFFFAOYSA-N 219.292 1.401 0 40 BDAB CC(C)(C)OC(=O)[C@H](O)[C@H](N)c1ccccc1 4202568 FTDZKKASRJHWGD-GHMZBOCLSA-N 237.299 1.389 0 40 BDAB O=C(O)c1ccc(NC(=O)C2CC2)cc1O 6925802 LLWWMWRPMQAIHI-UHFFFAOYSA-N 221.212 1.439 0 40 BDAB CC[C@H](C)Sc1nc(N)nc2[nH]cnc12 8615503 MOHMZIIRFFCLKF-YFKPBYRVSA-N 223.305 1.826 0 40 BDAB CC(C)(C)CNC(=O)c1ccc2[nH]nnc2c1 84169861 FPIGOZNHPVZHOK-UHFFFAOYSA-N 232.287 1.734 0 40 BDAB Fc1ccc(F)c2c1O[C@@H]1CNC[C@H]1O2 34084428 GYKCNGKCSFNDLB-HTQZYQBOSA-N 213.183 1.076 0 40 BDAB COCCn1c(=S)[nH]c2ncccc2c1=O 12505277 AOIBLZXGLOLRJQ-UHFFFAOYSA-N 237.284 1.100 0 40 BDAB Cc1nc(SC(F)F)nc(O)c1CCO 1405989 HYKQWQMSNADVIE-UHFFFAOYSA-N 236.243 1.340 0 40 BDAB COC[C@H](C)NC(=O)c1cc(Cl)ccn1 34937844 XQUQWBJMPBCZTN-ZETCQYMHSA-N 228.679 1.500 0 40 BDAB CN(C)C(=O)C[C@@](C)(C(=O)O)c1ccccc1 35281829 QYYNPFIFGAZSQR-CYBMUJFWSA-N 235.283 1.507 0 40 BDAB COC(=O)COc1ccc(C=O)cc1Cl 44422272 SGVSUNWEOSNTPL-UHFFFAOYSA-N 228.631 1.704 0 40 BDAB CC(=O)N[C@H](C)C(=O)N1CCCCCCC1 57970915 LXTURRZUDURJKA-SNVBAGLBSA-N 226.320 1.304 0 40 BDAB CCS(=O)(=O)NC1CCN(C(C)(C)C)CC1 48286750 HFALLBBXVXBGTA-UHFFFAOYSA-N 248.392 1.189 0 40 BDAB COc1ccc2c(c1)C(=O)[C@@H](NCl)CC2 22048315 FFAGPXWRRWSRQS-JTQLQIEISA-N 225.675 1.936 0 40 BDAB in-vitro Cc1nsc(N2C[C@H](C)O[C@@H](C)C2)n1 84286863 UXNQAHCNOXNZAL-BQBZGAKWSA-N 213.306 1.460 0 40 BDAB O=C(O)C(=O)Cc1ccc(Br)cc1 19256938 YTWLYEKOUUEZEF-UHFFFAOYSA-N 243.056 1.645 0 40 BDAB Cc1csc(N2C(=N)SCC2=O)n1 5001310 PMMSEIYOKZZFNY-UHFFFAOYSA-N 213.287 1.466 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccc(C)cc1 65575477 MVTFQLDVINESNU-CYBMUJFWSA-N 232.327 1.878 0 40 BDAB O=C(O)/C=C\C(=O)n1cnc2ccccc21 5547629 GBACTRJWNJUBMH-WAYWQWQTSA-N 216.196 1.317 0 40 BDAB CCc1c(C(N)=O)cnn1-c1ccccc1 6765052 ZCQTWJZBJMDNDI-UHFFFAOYSA-N 215.256 1.534 0 40 BDAB CCc1nc2n(n1)[C@@H](O)c1cc(N)ccc1S2 4999104 WZKPDXVIKLRBHM-JTQLQIEISA-N 248.311 1.427 0 40 BDAB O=C(N[C@H]1CCOc2ccccc21)[C@@H]1CCCO1 7216563 WRVWWYRLXDNVFK-AAEUAGOBSA-N 247.294 1.805 0 40 BDAB O=C(c1cnns1)N1CCC12CCC2 81416129 KXIQJROUMSLKTE-UHFFFAOYSA-N 209.274 1.307 0 40 BDAB CN(C)[C@@H](CNc1ncccc1F)C1CC1 91481311 OYJQUAXRFOZQCK-NSHDSACASA-N 223.295 1.973 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)CCn1cccn1 69416417 MBYDMOSDBVKDSS-SNVBAGLBSA-N 221.304 1.530 0 40 BDAB Cc1cnn(C[C@H](C)NCc2cc(C)no2)c1 69599102 YHQAUAYLBUGHIQ-NSHDSACASA-N 234.303 1.666 0 40 BDAB COC(=O)c1cccc(C(=O)C(F)F)c1 308793446 JGFHIAYLEZAYHW-UHFFFAOYSA-N 214.167 1.921 0 40 BDAB CC1CCC(N[C@@H]2CC(=O)N(C3CC3)C2)CC1 98016424 FSCOPBLVXBKRRI-HTAVTVPLSA-N 236.359 1.918 0 40 BDAB C[C@H](O)CCNC(=O)Nc1ccc(F)cc1 75496563 INPKYUPMTBTUFI-QMMMGPOBSA-N 226.251 1.718 0 40 BDAB NC[C@@H]1C[C@@H]1CN1CCc2ccccc21 110748806 LEMZYZWTWUEHLL-NWDGAFQWSA-N 202.301 1.644 0 40 BDAB CN(C(=O)[C@@H]1CCNC1)c1ccccc1 62112028 VZIWWLIHHFDZEO-SNVBAGLBSA-N 204.273 1.259 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCCN(c2ncccn2)C1 72357235 IKBNABUXXMKKTO-LLVKDONJSA-N 243.314 1.892 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(=O)S2 38392572 NRGHTFYSJLCXHO-RNFRBKRXSA-N 229.301 1.638 0 40 BDAB CC[C@](C)(NC[C@H](C)CC(C)C)C(N)=O 253393564 KIXNSBCWNURZJD-PWSUYJOCSA-N 214.353 1.912 0 40 BDAB OC/C(Br)=C\Br 31335004 WMKYSVJWQJOFAN-HNQUOIGGSA-N 215.872 1.610 0 40 BDAB CCN(CC)Cc1ncc(C(=O)O)c(C)n1 217344656 IINXCXAQQLUMDZ-UHFFFAOYSA-N 223.276 1.325 0 40 BDAB CC(C)N(C(=O)[C@H](C)N)[C@@H](C)c1cnccn1 79435808 AAXWEXJSOYAKJL-UWVGGRQHSA-N 236.319 1.122 0 40 BDAB OCCc1cc([C@@H]2CCCCN2CC2CC2)n[nH]1 72350802 BAHHTGTZNWCQQT-AWEZNQCLSA-N 249.358 1.882 0 40 BDAB COC[C@@H]1C[C@]1(C(=O)O)c1ccccc1 72233317 AKJQYQQOUSQYDX-JQWIXIFHSA-N 206.241 1.675 0 40 BDAB CNC[C@@H]1CCCN(C(=O)CC(F)(F)F)C1 40594648 CREXMXBFGGYFSI-QMMMGPOBSA-N 238.253 1.397 0 40 BDAB NC(=S)Nc1ccc(-c2ccn[nH]2)cc1 85389778 AIEVLMQXVJLPFX-UHFFFAOYSA-N 218.285 1.732 0 40 BDAB COc1ccc(NC(=O)c2cnco2)cc1 82325890 GKMGRYGXLADUIX-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2cccs2)O1 85394925 ZLFREXCVVVWOMR-SVGQVSJJSA-N 212.226 1.437 0 40 BDAB CC1CCN(C(=O)[C@@H]2CCCCCN2)CC1 80992903 MKQOYPGLBAWTEQ-LBPRGKRZSA-N 224.348 1.777 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(N)C[C@@H]2C1 84239271 PKPGACTWHRGJHO-KCJUWKMLSA-N 212.293 1.345 0 40 BDAB NC(=O)OC[C@@H](O)c1ccccc1Cl 30691363 OLBWFRRUHYQABZ-MRVPVSSYSA-N 215.636 1.469 0 40 BDAB investigational C[C@@]12C[C@@H](NC(=O)N1)c1cc(C(=O)O)ccc1O2 96530407 HJONTMWHVXYSNH-PRHODGIISA-N 248.238 1.237 0 40 BDAB CCOCC(=O)NC[C@]1(C)CCCC[C@H]1O 96450821 VRXZKJVXSQKLNW-PWSUYJOCSA-N 229.320 1.080 0 40 BDAB O=C(O)c1ncc(F)cc1C(F)(F)F 238709866 ATZASOVUCJTVCI-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB c1ccc(N2CCC3(CC2)COC3)nc1 96078155 QRVWFGAZRCQWEH-UHFFFAOYSA-N 204.273 1.698 0 40 BDAB O=C(N[C@H]1CC=CCC1)[C@@H]1CC(=O)N(C2CC2)C1 98012506 ADONLFNLVSMKMB-MNOVXSKESA-N 248.326 1.222 0 40 BDAB NCc1ccccc1S(=O)(=O)c1ccccc1 90608925 PSGZOFUEZZWEIR-UHFFFAOYSA-N 247.319 1.978 0 40 BDAB O=C(NC[C@@H]1CO1)c1cccc(Cl)c1 95096932 ILEZKONFOGDHDH-SECBINFHSA-N 211.648 1.469 0 40 BDAB COc1ccc(C(=O)Oc2cccnc2N)cc1 96029615 QCAXKRSULPLRHS-UHFFFAOYSA-N 244.250 1.892 0 40 BDAB Cc1ccc2c(c1)c(=O)ccn2CC(=O)O 149531702 IBQONFCJAYAGDH-UHFFFAOYSA-N 217.224 1.395 0 40 BDAB CN1CCc2onc(Cn3cccc3)c2C1 96259755 PNRBPPLMZOMMND-UHFFFAOYSA-N 217.272 1.512 0 40 BDAB CCn1ccc(CN2CCCC[C@H]2CN)n1 96523611 AKVHDZFLJHXGAW-LBPRGKRZSA-N 222.336 1.216 0 40 BDAB COc1ccc(C2(CN3CC[C@H](N)C3)CC2)cc1 96523477 CXSADOMALXXCDT-ZDUSSCGKSA-N 246.354 1.760 0 40 BDAB Cn1cc(CNc2ccn(C(F)F)n2)cn1 256051216 IFZMBUODLHHDGY-UHFFFAOYSA-N 227.218 1.624 0 40 BDAB Cc1cc(-c2cc(C)nc([C@H]3CCCN3)n2)[nH]n1 257327261 XARRJCUQGYBRCU-SNVBAGLBSA-N 243.314 1.908 0 40 BDAB CCOC(=O)[C@@H](C)[C@H](C)NC(=O)C(C)(C)C 252494237 NPBXWCTWZDEXCI-IUCAKERBSA-N 229.320 1.736 0 40 BDAB CC(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1 390829269 XXDHQEGFRUSRRT-NSHDSACASA-N 235.287 1.093 0 40 BDAB O=C(O)Cc1ccc2c(ccc[n+]2[O-])c1 32501201 IVPJFFYINWYXGN-UHFFFAOYSA-N 203.197 1.100 0 40 BDAB CCOC(=O)Cn1nc(C2CCC2)cc1O 261194621 QQAJWHMPQYGFQM-UHFFFAOYSA-N 224.260 1.419 0 40 BDAB CCOC(=O)C[C@@H](C)n1ccc(C(=O)OC)n1 575441310 BFCZCFVLMHGHFJ-MRVPVSSYSA-N 240.259 1.184 0 40 BDAB Cc1ccc(CC(=O)NCCC(=O)O)cc1 507025 UDBCCNYHZQCAGO-UHFFFAOYSA-N 221.256 1.128 0 40 BDAB CO[C@@H]1CCCN(C(=O)c2ccncc2)C1 76248830 UWRXPZVWVDIFQE-LLVKDONJSA-N 220.272 1.333 0 40 BDAB O=C(Nc1nc2c(s1)COCC2)c1ccc[nH]1 75578767 RZPKDJFGDSRNRU-UHFFFAOYSA-N 249.295 1.796 0 40 BDAB CCOC(=O)[C@@]1(CN)CC12CCCCC2 167564551 XYEBZYNJSSEWEQ-LBPRGKRZSA-N 211.305 1.849 0 40 BDAB C[C@H]1CN(C[C@@H]2CC(C)(C)OC2(C)C)CCN1 709666857 DVRUTWGKBBKOLR-RYUDHWBXSA-N 240.391 1.874 0 40 BDAB C[C@@H]1C[C@](O)(c2ccccc2)[C@H](C)CN1 72434039 QBPQEQQKSQOQBI-NQBHXWOUSA-N 205.301 1.892 0 40 BDAB O=C(NC[C@@H]1CCCS1)c1ccncc1F 98019122 YOIPBFLOFPAGNQ-QMMMGPOBSA-N 240.303 1.846 0 40 BDAB N[C@@]12CCN(Cc3ccccc3)C[C@@H]1C2 12506033 QSJGZIHOPCJDNN-QWHCGFSZSA-N 202.301 1.610 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCC12CC(N)C2 263620130 YQXBVCBCBXDETB-XEVUQIKYSA-N 226.320 1.781 0 40 BDAB CO[C@@H]1C(=O)c2ccccc2N1C(C)=O 5602183 WFXSQCCFTHSZRC-LLVKDONJSA-N 205.213 1.208 0 40 BDAB CC(C)[C@H]1CC[C@H](C)[C@@H](N2CC(=O)NC2=O)C1 5004571 MLQFECSRCXMRDW-DCAQKATOSA-N 238.331 1.999 0 40 BDAB Cc1cccc(C)c1NC(=O)C(=O)NC1CC1 5184257 KFOSBJWRRDLIQT-UHFFFAOYSA-N 232.283 1.521 0 40 BDAB COCCNC(=O)c1ccccc1NC(C)=O 5378597 ZWCNVXPWBUFKPO-UHFFFAOYSA-N 236.271 1.021 0 40 BDAB CCOC(=O)[C@@H]1CCCN(c2cncc(C)n2)C1 12370618 MTWGDARCNWTWJN-LLVKDONJSA-N 249.314 1.565 0 40 BDAB CC(=O)N(CC(=O)O)c1ccc(C)cc1 15422883 ZDGFHSPRHNQBMQ-UHFFFAOYSA-N 207.229 1.433 0 40 BDAB COc1ccc([C@@](C)(N)C(=O)O)cc1F 19503531 NTTPWDFFRCRIRM-SNVBAGLBSA-N 213.208 1.093 0 40 BDAB O=C(O)Cc1ccc(CN2CCOCC2)cc1 167669335 OJORQTXDGAALEY-UHFFFAOYSA-N 235.283 1.146 0 40 BDAB CC(=O)[C@H]1CCN(c2cc(C3CC3)ncn2)C1 575606042 AJZVTEMXEKFEMN-NSHDSACASA-N 231.299 1.769 0 40 BDAB Cc1nc([C@@H]2CCCN2Cc2cnn(C)c2)no1 72357317 HXQAQNQAWSHNHS-NSHDSACASA-N 247.302 1.449 0 40 BDAB CC1(C)CN(Cc2ccncc2F)C[C@H]1O 336221480 KXBPUMKTDCDELA-LLVKDONJSA-N 224.279 1.423 0 40 BDAB COC(=O)Nc1ccc2c(c1)N(C(C)=O)CC2 13696054 SGVFDVUDENGUFV-UHFFFAOYSA-N 234.255 1.774 0 40 BDAB CCN(Cc1ccccc1C)S(C)(=O)=O 40091334 JVYZJOWWESGXKW-UHFFFAOYSA-N 227.329 1.777 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100046529 IFAMSTPTNRJBRG-XHNCKOQMSA-N 241.287 1.859 0 40 BDAB O=C(O)[C@@H](O)Cc1c(F)cccc1Cl 32013366 ZNDHYXRNPRMLHH-QMMMGPOBSA-N 218.611 1.467 0 40 BDAB in-vitro CC[C@@H](C)NS(=O)(=O)c1cccc(N)c1 11851266 CUVQEBMZBSDXLE-MRVPVSSYSA-N 228.317 1.346 0 40 BDAB in-vitro OCC[C@H]1CCCCN1C[C@H](O)c1ccccc1 2644818 AFIHDUMBMCABLM-CABCVRRESA-N 249.354 1.957 0 40 BDAB CCN(CC)C(=O)N1CCN(C=S)CC1 1625341 AEKVIELSZPLNEX-UHFFFAOYSA-N 229.349 1.023 0 40 BDAB CN[C@@H](C)[C@H](OC(C)=O)c1ccccc1 1999446 WCDSTFHSWVDGPD-CABZTGNLSA-N 207.273 1.899 0 40 BDAB C[C@@]1(c2ccccc2Cl)NC(=O)NC1=O 2045095 IYHQJCNXRFWABT-JTQLQIEISA-N 224.647 1.395 0 40 BDAB COc1cc2ccc(=O)oc2c2c1OCO2 2566154 GHIKZCCKJTXOGO-UHFFFAOYSA-N 220.180 1.530 0 40 BDAB endogenous,in-man CCOc1c(CNn2cnnc2)cccc1OC 7541648 YUKKARCKMBNRFZ-UHFFFAOYSA-N 248.286 1.429 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)Nc1ccccn1 22090139 OGOQOFZVILXVSY-UHFFFAOYSA-N 244.298 1.613 0 40 BDAB in-vitro O=C(CC1CCCC1)NC1CCNCC1 22213368 JKXRORLBJWHZDO-UHFFFAOYSA-N 210.321 1.435 0 40 BDAB in-vitro COC(=O)CN(Cc1cccs1)C1CC1 42238745 KMMRULLYIWGRII-UHFFFAOYSA-N 225.313 1.886 0 40 BDAB C[C@H]1CCN(Cc2ccccc2)CCN1 22921692 PQJUKENLCKCHQX-LBPRGKRZSA-N 204.317 1.870 0 40 BDAB in-vitro CC[C@H](CN)N1CCc2ccccc2C1 22920581 SEQJZTGNYKDDJR-CYBMUJFWSA-N 204.317 1.782 0 40 BDAB in-vitro CNCCCOc1cc(OC)cc(OC)c1 19669855 FIFPZILNHJWWPU-UHFFFAOYSA-N 225.288 1.692 0 40 BDAB in-vitro C[C@@H](NC(=O)c1ccn(C)n1)[C@H]1C[C@@H]2CC[C@@H]1C2 101528056 ANPHWNBZBUNESB-DDHJBXDOSA-N 247.342 1.975 0 40 BDAB COC(=O)c1sccc1NC(=O)CC(C)=O 1395754 WMGMBFDMUKUIRH-UHFFFAOYSA-N 241.268 1.452 0 40 BDAB C[C@H]1SCC(=O)N(c2ccc(F)cc2)C1=O 1396947 VHWUQZMTYFILSI-SSDOTTSWSA-N 239.271 1.821 0 40 BDAB OCC1CCN(C[C@@H]2CCCCO2)CC1 47958757 UQIJLYGVLUEOGV-LBPRGKRZSA-N 213.321 1.260 0 40 BDAB O=C(NCc1cccs1)NCC1CC1 25087625 WPHPALYBJFFEAI-UHFFFAOYSA-N 210.302 1.957 0 40 BDAB CC[C@H](C)NC(=O)N1C[C@@H](C)O[C@H](C)C1 35828043 JOKBCVQIMJGPND-IVZWLZJFSA-N 214.309 1.604 0 40 BDAB Nc1cnccc1C(=O)NCCc1ccccc1 22073265 FSSOFLRWUOPXIR-UHFFFAOYSA-N 241.294 1.636 0 40 BDAB Cc1ccc(CN2CCCNCC2)cc1F 69625675 LHORNKHMDQIFFS-UHFFFAOYSA-N 222.307 1.929 0 40 BDAB O=C(c1cnccn1)N1CCO[C@@H]2CCCC[C@@H]21 44969880 CALYYVKVKPDEMM-NWDGAFQWSA-N 247.298 1.260 0 40 BDAB Cc1ccc(CNC[C@@H](O)CN(C)C)c(C)c1 69708326 QBZVFOUPBRKSIB-CQSZACIVSA-N 236.359 1.316 0 40 BDAB CC(=O)OC[C@]1(C)CN(c2ccccc2)NC1=O 4106997 OGBYAZKZKCZBGR-ZDUSSCGKSA-N 248.282 1.107 0 40 BDAB C[C@@H](OC(=O)c1cn(C)c2ccccc12)C(N)=O 5261557 DCNJLXZHWZMCMM-MRVPVSSYSA-N 246.266 1.209 0 40 BDAB Cc1nc2ccccc2n1CC(=O)NC(C)C 5627763 JORPETCMJYGSDJ-UHFFFAOYSA-N 231.299 1.869 0 40 BDAB CCC[C@@H](C(=O)O)N1Cc2ccccc2C1=O 6769756 RPDPHEZMQVNFNN-NSHDSACASA-N 233.267 1.896 0 40 BDAB CCOC(=O)c1c[nH]n(Cc2ccccc2)c1=O 5836070 KDBJJPVHBRLKKR-UHFFFAOYSA-N 246.266 1.401 0 40 BDAB CCN(CC)CCOc1cccc(N)c1 19731864 MMDPMQBHVFPULC-UHFFFAOYSA-N 208.305 1.989 0 40 BDAB COc1ccc(OC)c(/C=C/C(=O)NC2CC2)c1 8981182 IWUICQXPLOWNTD-FPYGCLRLSA-N 247.294 1.996 0 40 BDAB O=C(NC1CCCCC1)NC1CCNCC1 4910418 KFISGQPZWHFTLU-UHFFFAOYSA-N 225.336 1.370 0 40 BDAB in-vitro Cc1ccc(F)c(N2CCC[C@@H](N)C2=O)c1 68575116 OKSWAKJMROVEPW-SNVBAGLBSA-N 222.263 1.588 0 40 BDAB in-vitro c1cc(-c2nc3c4c(ncn3n2)CCC4)ccn1 9576084 MWEJFLCEHLQIKW-UHFFFAOYSA-N 237.266 1.675 0 40 BDAB CCCn1cc(N[C@@H](C)C(=O)NC2CC2)cn1 97377322 ASLMSHMPXXGCSS-VIFPVBQESA-N 236.319 1.372 0 40 BDAB Cc1ccsc1[C@H]1NC(=N)NC(=S)N1 95194694 SRNIXGJTHXPWDA-LURJTMIESA-N 226.330 1.057 0 40 BDAB CC1CCN(C(=O)CS[C@@H](C)[C@H](C)O)CC1 79072951 CHYWIIZHXRUIMI-QWRGUYRKSA-N 245.388 1.747 0 40 BDAB CCCC1(CNC(=O)N[C@H](C)CO)CCC1 95412651 LXUPLUNEAMETQC-SNVBAGLBSA-N 228.336 1.637 0 40 BDAB COC[C@H]1CN(C(=O)NCCC(C)C)CCO1 73426953 VFIOTNXJRCSGNU-LLVKDONJSA-N 244.335 1.089 0 40 BDAB CCOCCSCC(=O)Nc1ccncc1 85252266 TWVRTBSOURIPFP-UHFFFAOYSA-N 240.328 1.790 0 40 BDAB CC1CCC(O)(CN2CCC(CO)CC2)CC1 75146830 OWRXQDOOBUVYOP-UHFFFAOYSA-N 241.375 1.632 0 40 BDAB CCNC(=O)N(CC)Cc1ccncc1 19074639 XMEVMFQSPIWSRF-UHFFFAOYSA-N 207.277 1.633 0 40 BDAB CCOC(=O)c1ccc(C)c(-n2cnnc2)c1 70461708 BXKKNGPFOCTCHI-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB COC(=O)[C@@H]1CCN[C@H]1c1ccccc1 39348657 CQACFNSKPYNJEE-MNOVXSKESA-N 205.257 1.510 0 40 BDAB CCCCOC(=O)N1CCC[C@H](CO)C1 71602983 CREMPECJQWCVKF-JTQLQIEISA-N 215.293 1.627 0 40 BDAB CCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1 39618723 ZVWAUVOJMXWTPF-ZYHUDNBSSA-N 233.267 1.681 0 40 BDAB c1n[nH]cc1CCc1nc(C[C@@H]2CCCO2)no1 32558428 GWWMNEGLXPGSMT-JTQLQIEISA-N 248.286 1.299 0 40 BDAB CCOC(=O)c1cnc2cccc(C)n12 36456350 JEMUQVAOZYUVIU-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB COc1cccc(CC(=O)N2CCO[C@@H](C)C2)c1 32865153 GATNUVRFLMGOSL-NSHDSACASA-N 249.310 1.485 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)Cn2ccccc2=O)C1 34862817 CIWFMQANJKHTDE-RYUDHWBXSA-N 248.326 1.353 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccco1 217671032 ZBOTWDDBFUHQSN-DTWKUNHWSA-N 209.245 1.098 0 40 BDAB NC[C@H](CO)C1(N2CCCCC2)CCCCC1 72210383 NLYYVFLHYCIAEN-CYBMUJFWSA-N 240.391 1.742 0 40 BDAB COCCn1cc(-c2nccc(Cl)n2)cn1 72226230 WHUDLZLODQQCLC-UHFFFAOYSA-N 238.678 1.640 0 40 BDAB Cc1cccc(CN2CCN(C(C)C)CC2)n1 335996304 PWVJWJWDKPQXJW-UHFFFAOYSA-N 233.359 1.916 0 40 BDAB Cc1nc(NC(=O)C[C@H]2CCCCO2)n(C)n1 183750140 SZYFJEAKOCJQMC-SECBINFHSA-N 238.291 1.021 0 40 BDAB COCCC(=O)N(C)c1ccc(Cl)cn1 76347418 DSCYLXDBRSYWHJ-UHFFFAOYSA-N 228.679 1.734 0 40 BDAB CN(C(=O)[C@@H]1CCCN1)c1ccc(F)cc1 49965896 UKLHIRLHIBDAHL-NSHDSACASA-N 222.263 1.541 0 40 BDAB CN[C@H]1CCCN([C@@H](C)c2cnccn2)C1 70026296 WZFJIVAORYKBMY-QWRGUYRKSA-N 220.320 1.221 0 40 BDAB O=C(C1CCC1)N1[C@H]2CC[C@H]1c1cncnc1C2 238928108 UUXZTBAFLTUAIS-GWCFXTLKSA-N 243.310 1.865 0 40 BDAB CCOc1ccc(C[C@H](N)C(=O)OC)cc1 42289184 ITHADUMPGZERSQ-NSHDSACASA-N 223.272 1.128 0 40 BDAB Cc1nc2ccn(C3CC3)c(=O)c2cc1C(=O)O 85389224 UFMXJWFSGALQGA-UHFFFAOYSA-N 244.250 1.738 0 40 BDAB CCOC(=O)c1cncc(CCCO)c1 228942315 WEVJUYWJJYXODB-UHFFFAOYSA-N 209.245 1.183 0 40 BDAB c1cncc(OCC[C@H]2CCCNC2)c1 42773373 AAIAFIIMKRQXSV-LLVKDONJSA-N 206.289 1.850 0 40 BDAB CCc1nc(N)ccc1[C@@H]1CCNC(=O)C1 199781678 KCQLQFMICIQEJH-MRVPVSSYSA-N 219.288 1.220 0 40 BDAB c1csc(CN2C[C@@H]3CNC[C@@H]3C2)c1 88301023 GFLIVYQHZNUSIV-AOOOYVTPSA-N 208.330 1.399 0 40 BDAB CC(C)[C@H](N)c1nc(O)c2ccncc2n1 96510440 XHJMUDWMNMJJQQ-VIFPVBQESA-N 218.260 1.386 0 40 BDAB Brc1cnc(OC2CC2)nc1 95709429 ZQGCPSLVRMJUNM-UHFFFAOYSA-N 215.050 1.780 0 40 BDAB Cc1cccc(C)c1-n1cnc(C(N)=O)c1 95094098 JQEHBRJEGJDISG-UHFFFAOYSA-N 215.256 1.588 0 40 BDAB CC[C@H](C(=O)C1CC1)S(=O)(=O)CC 96518100 KULHRYJUKHPLJR-MRVPVSSYSA-N 204.291 1.179 0 40 BDAB CC[C@@H](OC(=O)c1ccccc1)C(N)=S 95098283 SPSDGSQPHJQCGI-SECBINFHSA-N 223.297 1.908 0 40 BDAB O=C1CCCc2[nH]nc([C@H]3CCCO3)c21 96515790 LVTVGZOEKCWOAZ-SECBINFHSA-N 206.245 1.780 0 40 BDAB CC(C)(C)c1nc(N)sc1S(C)(=O)=O 96532990 YKLNTHNBUVQFMJ-UHFFFAOYSA-N 234.346 1.426 0 40 BDAB NC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]21 242688407 VPKPDQBQCZBISA-JBDRJPRFSA-N 223.238 1.939 0 40 BDAB CC(C)(C)OC(=O)NCC(=O)C(F)(F)F 256052122 LZMVAXDJRXUUFY-UHFFFAOYSA-N 227.182 1.643 0 40 BDAB Cc1nn(C)c(C)c1SCC(=O)O 256050141 CXCXHGDJXBNDSK-UHFFFAOYSA-N 200.263 1.214 0 40 BDAB O=Cc1c(Cl)ccn(CC2CC2)c1=O 575422435 FYVKDXCIQTVMHW-UHFFFAOYSA-N 211.648 1.724 0 40 BDAB C[C@](O)(CNC(=O)Nc1ccccc1)C1CC1 62021793 LNLPVAHZWYCXSA-ZDUSSCGKSA-N 234.299 1.969 0 40 BDAB CCS(=O)(=O)NCCNc1ccccc1 95415357 AMAWXDOQKVIFST-UHFFFAOYSA-N 228.317 1.038 0 40 BDAB c1ccc2c(c1)C[C@H](Cn1cncn1)O2 89857919 MJXDWRUXSVNQKC-SNVBAGLBSA-N 201.229 1.282 0 40 BDAB COc1ccnc(N2CCC(F)(F)CC2)n1 795273412 YUVCCEAWFKLECY-UHFFFAOYSA-N 229.230 1.721 0 40 BDAB Cc1csc2c(N3CCCNCC3)ncnc12 12955380 VINSIKPBMPNAJX-UHFFFAOYSA-N 248.355 1.799 0 40 BDAB CN(C)CCNC(=O)[C@@H]1C[C@H]1c1ccccc1 5509011 FLMRCMWDPRPBGI-QWHCGFSZSA-N 232.327 1.468 0 40 BDAB COc1ccccc1NC(=O)c1ccc[n+]([O-])c1 5165568 SQINDDVVYGGSLV-UHFFFAOYSA-N 244.250 1.581 0 40 BDAB CC(C)c1ncc(CN2CC[C@@H](CO)C2)cn1 19453982 KKIRTSVRMWEFDO-LLVKDONJSA-N 235.331 1.414 0 40 BDAB CCn1c(=O)sc2ccccc2c1=O 19819382 OKFUHEVTDPAEDF-UHFFFAOYSA-N 207.254 1.443 0 40 BDAB Nc1ccc2oc(N3CCOCC3)nc2c1 15022003 QOLUHUNFWRRDQW-UHFFFAOYSA-N 219.244 1.247 0 40 BDAB CNC[C@H](O)COc1ccccc1C(F)(F)F 19864763 BYKGDONZKFTWKH-QMMMGPOBSA-N 249.232 1.665 0 40 BDAB in-vitro C[C@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 1888853968 JXSHLKUMYFSGGA-NSHDSACASA-N 243.314 1.899 0 40 BDAB CC(C)(O)C(C)(C)OB(O)Cc1ccccc1 198070727 GYCDWDCNPGFCJZ-UHFFFAOYSA-N 236.120 1.815 0 40 BDAB CNC(=O)Cc1cc(=O)oc2cc(C)ccc12 8737154 ABHTYCXITNDJTA-UHFFFAOYSA-N 231.251 1.390 0 40 BDAB COC[C@H]1Cn2ncc(Br)c2O1 2088617664 DHXZEFNGZZHIJW-RXMQYKEDSA-N 233.065 1.053 0 40 BDAB CN1CCC(COc2cnccn2)CC1 585654080 CKJIIUNYWAXNPM-UHFFFAOYSA-N 207.277 1.197 0 40 BDAB COCC(=O)NCCO[C@H]1CCCC[C@H]1C 40534965 MPKDAQHCKVJDAO-MNOVXSKESA-N 229.320 1.344 0 40 BDAB c1ccc(CNc2ncnc3[nH]ncc23)nc1 11856457 ROSCSWSQVVFLOA-UHFFFAOYSA-N 226.243 1.360 0 40 BDAB Clc1ccc(-n2cnnn2)cc1Cl 237687 ZUFRXMARKSYERT-UHFFFAOYSA-N 215.043 1.969 0 40 BDAB CS(=O)(=O)c1cnnc2ccccc12 1605915 SDJYJJTXZRSQOE-UHFFFAOYSA-N 208.242 1.033 0 40 BDAB C[C@@]12CCC[C@](CC(=O)O)(C1)NC(=O)C2 1679063 JOAMJIGORAJFKZ-QWRGUYRKSA-N 211.261 1.300 0 40 BDAB CCn1nccc1C(=O)N1C[C@@H](C)O[C@H](C)C1 2778472 XOYNLJKYXNFFHK-NXEZZACHSA-N 237.303 1.152 0 40 BDAB COCCn1c(S)nnc1-c1cccnc1 6372375 AESWXZAPHLYYNU-UHFFFAOYSA-N 236.300 1.275 0 40 BDAB Nc1cc(O)n(Cc2ccco2)c(=S)n1 100404573 JXLTVXGUUZGMIZ-UHFFFAOYSA-N 223.257 1.542 0 40 BDAB O=C1CSc2nnc(-c3ccccc3)n2N1 12274144 YJSJXPHDLJTAKZ-UHFFFAOYSA-N 232.268 1.121 0 40 BDAB CCCCCCNC(=O)C(=O)NCCCC 59433458 VIJDJDGMTGDTNV-UHFFFAOYSA-N 228.336 1.599 0 40 BDAB Cc1occc1C(=O)N[C@@H](C)c1cnn(C)c1 27919058 UAPAFBDPGJCEJV-QMMMGPOBSA-N 233.271 1.813 0 40 BDAB COCCOc1cc(OC)ccc1C(=O)O 42340034 FDLGCDVIMKHWSZ-UHFFFAOYSA-N 226.228 1.419 0 40 BDAB in-vitro CC1CCN(CCNC(=O)NC2CC2)CC1 47617029 DSJLTVBWWNRGTO-UHFFFAOYSA-N 225.336 1.180 0 40 BDAB CC1=N[C@H](C(=O)c2ccccc2)C(=O)O1 104095145 TWMXOFMXKOFFAL-SECBINFHSA-N 203.197 1.213 0 40 BDAB Cn1ccs/c1=N\C(=O)c1ccncc1 23684827 NABWKZFWXRKFKW-BENRWUELSA-N 219.269 1.223 0 40 BDAB Cc1ccc(CNC[C@H]2CN(C)CCO2)cc1C 105472540 ZEIYOFKOWAGBTA-HNNXBMFYSA-N 248.370 1.724 0 40 BDAB COc1cc2ncc3c(=O)o[nH]c3c2cc1OC 100886750 UZPIGBHYWBPJJJ-UHFFFAOYSA-N 246.222 1.687 0 40 BDAB C[C@H]1CNCCN1Cc1cccc(F)c1 54373165 PFXPZPWTKJJHCC-JTQLQIEISA-N 208.280 1.619 0 40 BDAB CN(CC(F)(F)F)C(=O)c1cc[nH]c1 68305943 GCQLKYCYQMWJFL-UHFFFAOYSA-N 206.167 1.649 0 40 BDAB CC(=O)N1CC[C@@H](c2ccc(N)cc2)C1 107373242 HYSOQOFISGCDSS-LLVKDONJSA-N 204.273 1.605 0 40 BDAB COc1ccc(CN2CCC[C@H](N)C2)cc1 20248658 LBMGSIVSAWHALC-LBPRGKRZSA-N 220.316 1.618 0 40 BDAB CCCc1[nH]nc(C(=O)OC)c1Br 50324779 FYOGNBHHXBFUKR-UHFFFAOYSA-N 247.092 1.911 0 40 BDAB CN(C1CC1)[C@H]1CCCC[C@H]1NCC(=O)O 101677385 YXUKLOBWSFZEGE-MNOVXSKESA-N 226.320 1.066 0 40 BDAB CNC(=O)c1cc(-c2ccccc2)no1 58267737 KXCJHWNYZAXLJN-UHFFFAOYSA-N 202.213 1.701 0 40 BDAB CC[C@@H](C)NC(=O)CCc1cnn(C)c1C 28576857 MMURZBJCUVAXQE-SECBINFHSA-N 223.320 1.576 0 40 BDAB c1ccc(CNc2ccn3nccc3n2)nc1 135342846 YZXDMLPHSREEKA-UHFFFAOYSA-N 225.255 1.736 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccccc2)[C@H]1CN 70534474 BKXMYRRMVPQVMI-YPMHNXCESA-N 232.327 1.886 0 40 BDAB COC(=O)C1CCN(C(=O)C2CCCC2)CC1 13021084 FTRRGRAFKGVURX-UHFFFAOYSA-N 239.315 1.588 0 40 BDAB CC(C)CCC(=O)N1C[C@H](C(N)=O)CC[C@H]1C 63768221 HQYGUBMNBGWOJA-GHMZBOCLSA-N 240.347 1.535 0 40 BDAB C[C@@]1(C(=O)O)CCCN1C(=O)c1ccccc1 39135780 KBBGVLJOPVWVFH-ZDUSSCGKSA-N 233.267 1.766 0 40 BDAB in-vitro C[C@H](CC(N)=O)NCCc1cccc(Cl)c1 8938022 MVAXMHQOZYBABB-SECBINFHSA-N 240.734 1.736 0 40 BDAB COc1ccc(C)cc1[C@@H](O)CCC(=O)O 4939562 NWKVNRFFFAMEIY-JTQLQIEISA-N 224.256 1.902 0 40 BDAB COCc1nnc(-c2cccc(C(=O)O)c2)o1 90225796 DAGKJRITTPHHRD-UHFFFAOYSA-N 234.211 1.581 0 40 BDAB in-vitro C[C@@H](O)[C@H]1CCCN1C(=O)OC(C)(C)C 71790943 JNNOAQQODYAQBD-RKDXNWHRSA-N 215.293 1.767 0 40 BDAB in-vitro O=C(O)[C@@H]1CCCN1C(=O)CCc1ccncc1 82243851 FBSGPNDDYCXGHE-NSHDSACASA-N 248.282 1.090 0 40 BDAB CO[C@@]1(C)C[C@H](NC(=O)NC2CC2)C1(C)C 72932092 AIPAPEPXHQQYEO-CABZTGNLSA-N 226.320 1.652 0 40 BDAB NC(=O)[C@H](NCC1CCOCC1)c1ccccc1 95957853 OXMUDBJAGRZDNY-CYBMUJFWSA-N 248.326 1.229 0 40 BDAB CCCS(=O)(=O)Nc1cnc(CC)nc1 95939341 MISDUNLNYGARSO-UHFFFAOYSA-N 229.305 1.191 0 40 BDAB NC[C@H](O)c1ccc(Br)o1 21949733 GWZTUNVYBXSBRV-BYPYZUCNSA-N 206.039 1.034 0 40 BDAB CSc1[nH]c2ccccc2c(=O)c1C(=O)O 21365561 VKEXIWPTMGKMOU-UHFFFAOYSA-N 235.264 1.948 0 40 BDAB COc1ccc(CN2CCC(CO)CC2)cc1 66057172 RSKZUPMDQJMMDB-UHFFFAOYSA-N 235.327 1.900 0 40 BDAB CCCCc1nsc(N2CCNCC2)n1 216641920 LALQZRSWETUUQY-UHFFFAOYSA-N 226.349 1.290 0 40 BDAB COC(=O)c1cnn(-c2cccc(OC)c2)c1N 75440333 ASYZHMBQNXFYKN-UHFFFAOYSA-N 247.254 1.250 0 40 BDAB CC(C)N(C(=O)CN)[C@@H](C)c1nccs1 79436240 YOQNXKIYDBPIRM-QMMMGPOBSA-N 227.333 1.400 0 40 BDAB Clc1ncc(CNCC2CCNCC2)s1 72203568 RDIFUQVSBQMBNV-UHFFFAOYSA-N 245.779 1.886 0 40 BDAB COCC(=O)N1CCC[C@H](c2n[nH]cc2C)C1 72357146 SQBOMFHGHHQPMK-JTQLQIEISA-N 237.303 1.071 0 40 BDAB Cc1nn(CCC(=O)O)c2ccccc12 45930469 XFLXUGPOWXNCIT-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB CC(C)N(CC(=O)O)Cc1cncs1 79422237 DUDBOMSCZZEZOC-UHFFFAOYSA-N 214.290 1.438 0 40 BDAB O=C(O)c1ccc(COCC(F)(F)F)nc1 84193040 AUWUWABHYBRQEE-UHFFFAOYSA-N 235.161 1.859 0 40 BDAB COCCNC(=S)Nc1ncccc1OC 225283480 DSPAVAKQJIDMGL-UHFFFAOYSA-N 241.316 1.023 0 40 BDAB Cc1n[nH]c(C)c1CNC(=O)C(C)(C)C 41568683 BYIUHWUDGYPEDH-UHFFFAOYSA-N 209.293 1.689 0 40 BDAB COc1ccc2c(CCNN)c[nH]c2c1 89203517 DVGGCGFGHKIQRB-UHFFFAOYSA-N 205.261 1.182 0 40 BDAB Cc1c(N)nnn1Cc1ccc(F)cc1 86491623 YOQHDFVIRHZRIL-UHFFFAOYSA-N 206.224 1.356 0 40 BDAB NC(=O)CN1CCC[C@H]1c1cccc(F)c1 49237522 NUDIBXJALTUHJV-NSHDSACASA-N 222.263 1.448 0 40 BDAB C[C@@H](O)CCNc1cc(Cl)ncn1 42783892 IWHJSEHTKRNODG-ZCFIWIBFSA-N 201.657 1.313 0 40 BDAB CC(=O)Nc1cc2c(cc1N=O)OCO2 148286002 YMKBNZRRVQHRNA-UHFFFAOYSA-N 208.173 1.772 0 40 BDAB C=CCCOC(=O)CCCCC(=O)O 34064887 RWHWZXLJKRPBQG-UHFFFAOYSA-N 200.234 1.751 0 40 BDAB Nc1c(C=O)ccnc1Br 95762075 ZDLHHDNPTVTHIZ-UHFFFAOYSA-N 201.023 1.239 0 40 BDAB in-vitro NC(=O)c1cccc(-c2nc3ncccc3o2)c1 96345765 DHURIKGNVYULQJ-UHFFFAOYSA-N 239.234 1.989 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1ccc(F)cc1 96526087 AWZVEGRETJWOBS-UWVGGRQHSA-N 208.236 1.056 0 40 BDAB CNc1nc2c(Cl)ncnc2s1 96511270 BAAALDUZCFRRRB-UHFFFAOYSA-N 200.654 1.781 0 40 BDAB C[C@H](O)CN1CCC[C@H]([C@@H]2CCCN2C)C1 95097501 QQVNFJUUBWYODO-AVGNSLFASA-N 226.364 1.173 0 40 BDAB NCC(F)(F)c1ccc(Br)cn1 238611740 QJTLVFACCZMJQG-UHFFFAOYSA-N 237.047 1.895 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@@H]2CC[C@H]21 256028026 OMSWDVUVAPCTPE-RKDXNWHRSA-N 225.288 1.975 0 40 BDAB Cc1nc(O)cc([C@@H]2COCCN2CC2CC2)n1 257277053 NWGLGGJFDVGDLE-LBPRGKRZSA-N 249.314 1.274 0 40 BDAB Cc1cc(N2C[C@H](C)O[C@H](C)C2)nc(C)n1 298147809 FBCHNNJXEKPDNA-AOOOYVTPSA-N 221.304 1.707 0 40 BDAB O=C([C@@H]1COc2ccccc2O1)N1CCC1 15593773 ZAFQHGVLHVOCPL-NSHDSACASA-N 219.240 1.059 0 40 BDAB Cc1occc1C(=O)N[C@@H](C)Cn1ccnc1 42513014 TUSGEHQKBMOAJJ-VIFPVBQESA-N 233.271 1.603 0 40 BDAB C[C@@H]1Cc2ncn(CCC(=O)O)c2C[C@H]1C 381603839 PAQZPFBLZQATRT-RKDXNWHRSA-N 222.288 1.729 0 40 BDAB Cc1c(O)nc2sc3ccccc3n2c1=O 95630017 NPPLYNHERLXKPL-UHFFFAOYSA-N 232.264 1.923 0 40 BDAB Nc1cc(F)c(OC(F)(F)F)cc1N 98211060 MKSCUVRJSQMAIF-UHFFFAOYSA-N 210.130 1.889 0 40 BDAB Cc1ccc(Cl)cc1-n1cc(CN)nn1 50224090 IUUHXCNGJBNWBG-UHFFFAOYSA-N 222.679 1.688 0 40 BDAB CN(C)c1cc(Nc2ccc(F)cn2)ncn1 1565522389 OQCNKDMWGNRYPW-UHFFFAOYSA-N 233.250 1.820 0 40 BDAB OCC[C@@H]1CCN(c2cccc(F)n2)C1 78365830 SCMAJGHETQRSSE-VIFPVBQESA-N 210.252 1.429 0 40 BDAB Cc1cc(C)cc(OCC(=O)NCCCO)c1 32610979 BARVGIYEEWNGNL-UHFFFAOYSA-N 237.299 1.181 0 40 BDAB CCOC(=O)c1cc(O)cc(C(=O)OCC)n1 34497049 ZQNBKZRLUKPGCF-UHFFFAOYSA-N 239.227 1.141 0 40 BDAB CCNC(=O)C(=O)Nc1cccc(C)c1C 5184231 XQUZQJQJEMTVPP-UHFFFAOYSA-N 220.272 1.378 0 40 BDAB CCn1cc(CN2CCC[C@@H](CN)C2)cn1 12357869 RXBPTPBXVPVNGT-NSHDSACASA-N 222.336 1.074 0 40 BDAB Cn1ccc(NC(=O)CCc2ccco2)n1 14899705 KKIAIXBWEVYXBR-UHFFFAOYSA-N 219.244 1.584 0 40 BDAB CCc1ccc([C@H](CN)N2CCOCC2)cc1 19796038 BVXQIQGMNYWIPW-AWEZNQCLSA-N 234.343 1.581 0 40 BDAB COc1cccc(C[C@]2(O)CCNC[C@@H]2C)c1 169215986 GKMNERSHZZKBGD-SMDDNHRTSA-N 235.327 1.598 0 40 BDAB CCOc1ccccc1C(=O)N[C@H](C)C(=O)O 13550727 XEDBKTJHOUEPCR-MRVPVSSYSA-N 237.255 1.288 0 40 BDAB CN(C)c1cc(C(=O)NCC2CC2)ccn1 40088591 VKPADWMWKGGIPR-UHFFFAOYSA-N 219.288 1.287 0 40 BDAB CC1=CCC[C@@H](C)[C@H]1CNCCn1ccnn1 152676256 QBTMSMYWHHHYMF-OLZOCXBDSA-N 234.347 1.860 0 40 BDAB CCOCCCNC(=O)c1ccc(C)o1 40160992 BHCPNXURFDLDTC-UHFFFAOYSA-N 211.261 1.744 0 40 BDAB CC[C@@H](C)NCc1nc2ccccc2c(=O)[nH]1 20267946 KMWYMYWBSRCZJE-SECBINFHSA-N 231.299 1.811 0 40 BDAB O[C@@H]1CCCN(CCOc2ccccc2)C1 40460799 QZLMTRMXZQKYHD-GFCCVEGCSA-N 221.300 1.522 0 40 BDAB CC(C)(C)C(=O)NCCCN1CCCC1=O 40489308 HDBPEEFFDNPMIL-UHFFFAOYSA-N 226.320 1.161 0 40 BDAB Cc1ncsc1C(=O)NCc1ccccn1 40529539 KKINBQNVACFAKG-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2ccccc2)O1 345568 LRMTVZBRYDTDCU-WCBMZHEXSA-N 206.197 1.375 0 40 BDAB CCN(Cc1ccccc1)C(=O)CCN 11755137 VZSWEWHCERDEMI-UHFFFAOYSA-N 206.289 1.384 0 40 BDAB CC(C)(C)C(=O)NC(=S)NC[C@@H]1CCCO1 70140 KHINURXJHTWXDN-QMMMGPOBSA-N 244.360 1.202 0 40 BDAB CC(=O)N(C)CC(=O)N[C@@H](C)c1ccc(C)o1 46042592 ZRLLEIAVAKYOSG-VIFPVBQESA-N 238.287 1.244 0 40 BDAB CC(=O)[C@@H]1C[C@@H](c2ccccc2)C(=O)O1 487800 MQUNWUCIENKGJI-QWRGUYRKSA-N 204.225 1.675 0 40 BDAB biogenic OCc1cnc(S)n1Cc1ccc(F)cc1 11919871 QDJCEGNNTYPAAD-UHFFFAOYSA-N 238.287 1.852 0 40 BDAB O=C1NC(=O)[C@]2(CCC[C@H]2Cc2ccccc2)N1 1665209 VLOFZEWFSFZIQX-SMDDNHRTSA-N 244.294 1.607 0 40 BDAB NC[C@H](CC(=O)O)c1ccc(Cl)s1 4165187 CDFQDLUHBLZCGL-YFKPBYRVSA-N 219.693 1.919 0 40 BDAB in-vivo COc1ccc2cc(C(N)=O)n(C)c2c1 8417033 DMFOVDKNJGAYDZ-UHFFFAOYSA-N 204.229 1.286 0 40 BDAB CCOc1c(CNCC(=O)O)cccc1OC 41689122 OOUQBHHLZRRKJA-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB Cn1cc(CNCc2ccc(C(=O)O)cc2)cn1 12395490 UJYHYXBJWYORGO-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(N(C)C)nc1 22327103 IRRCOSXJBPNMDU-WPRPVWTQSA-N 219.288 1.742 0 40 BDAB Cc1cccnc1OCC1CCNCC1 51869930 UKGIPJTYWZUULN-UHFFFAOYSA-N 206.289 1.768 0 40 BDAB CCOC(=O)N[C@H]1CCCN(CC(C)C)C1 47796117 CQXHXHJVHAICJP-NSHDSACASA-N 228.336 1.853 0 40 BDAB FC(F)(F)[C@@H]1CNC[C@H]1C(F)(F)F 71790832 FFXGRLTZDZQINO-QWWZWVQMSA-N 207.117 1.947 0 40 BDAB in-vitro COC(=O)CCc1ccc2nc(N)sc2c1 107265295 AEEBCPYSIQURMY-UHFFFAOYSA-N 236.296 1.984 0 40 BDAB CN1CCCN=C1C[C@H](O)c1cccs1 1307938 QMSQNAXWXPUGME-VIFPVBQESA-N 224.329 1.906 0 40 BDAB CCOC(=O)c1cnc(SC)nc1OCC 1644799 IHMAYUOBJHWPJT-UHFFFAOYSA-N 242.300 1.774 0 40 BDAB CC(=O)[C@H]1C(=O)[C@@H](C(C)=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 102940478 YHMPNGRXPJYGHK-DVWMECQTSA-N 232.279 1.418 0 40 BDAB CSC[C@@](C)(O)CNc1cc(C)nc(C)n1 96453685 OMQCKHVSYSCBKG-NSHDSACASA-N 241.360 1.619 0 40 BDAB Cc1ccc(C)c([C@@H](O)CN2CC[C@H](O)C2)c1 96483867 HPMCEZYFHSLZSP-JSGCOSHPSA-N 235.327 1.403 0 40 BDAB CC[C@H](C(=O)Nc1cc(C)on1)N1CCCC1 27270990 NDQUVZWZTFSHBK-SNVBAGLBSA-N 237.303 1.796 0 40 BDAB COC(=O)CCN1CCOc2ccccc2C1 58003138 AEJLZZCVYOGAGX-UHFFFAOYSA-N 235.283 1.444 0 40 BDAB CC(C)CNC(=O)C[C@@H]1COc2ccccc2O1 20745957 PMVCFHPNVNRMDI-LLVKDONJSA-N 249.310 1.989 0 40 BDAB CCOC(=O)CCC(=O)c1ccncc1 2379085 JFPRUEOYDZHTQW-UHFFFAOYSA-N 207.229 1.608 0 40 BDAB in-vitro COCCNC(=O)c1ccc2ncsc2c1 12738975 RDWQDEBKSCCNEP-UHFFFAOYSA-N 236.296 1.673 0 40 BDAB O=C(CCn1cncn1)NCCC1=CCCCC1 48325568 XYEHSGWSQXXBMO-UHFFFAOYSA-N 248.330 1.675 0 40 BDAB COc1cccc(Cn2cc(C(=O)O)cn2)c1 36777958 ACKKVNVNGUYIAR-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB O=C(NC1CC1)[C@H]1Cc2ccccc2S1 11406292 KJGYINOUNUICLR-LLVKDONJSA-N 219.309 1.982 0 40 BDAB C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCC1 12907423 HNWXTURAKZEWDR-SECBINFHSA-N 223.247 1.825 0 40 BDAB COc1ccccc1NC(=O)c1c(C)n[nH]c1N 3888506 WGRLEFRRTDPIJF-UHFFFAOYSA-N 246.270 1.561 0 40 BDAB in-vitro CCCCNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4164442 KHDUOMPZLGJNQN-RCWTZXSCSA-N 237.299 1.426 0 40 BDAB O=C(O)c1cc(-c2ccccc2)[nH]c(=O)n1 13691344 PDNUZJHKUILWDY-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB Cc1ccc(NC(=O)CC(N)=S)cc1 13635308 SXXPRNOXALFYGL-UHFFFAOYSA-N 208.286 1.610 0 40 BDAB CCO/C=C1\C(=O)NC(=O)c2ccccc21 4218936 UPFHOYKZRKIAIQ-YFHOEESVSA-N 217.224 1.334 0 40 BDAB in-vitro COc1ccc(CN2CCNCC2)cc1F 19230012 DOHKJEHZIZZYLD-UHFFFAOYSA-N 224.279 1.240 0 40 BDAB in-vitro Cc1ccc(NC(=O)Cn2cccn2)nc1 65400248 QDUSUSQOBHCWEW-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB CCOc1ccc(Cl)c(C(=O)N(C)C)n1 65626222 AYJRRLFUAZYXSO-UHFFFAOYSA-N 228.679 1.836 0 40 BDAB COc1cc(-c2nc[nH]n2)cc(OC)c1OC 62718976 KZLMAGSEYGMEHF-UHFFFAOYSA-N 235.243 1.498 0 40 BDAB COc1ccc(Cl)cc1-c1nnc(N)o1 19384698 CMKALBAFLIKUDV-UHFFFAOYSA-N 225.635 1.981 0 40 BDAB in-vitro C[C@H](CC(=O)NC1=NCCS1)n1ccnc1 5827665 AVIKIEMJKSYEIP-MRVPVSSYSA-N 238.316 1.053 0 40 BDAB CN(CC(N)=O)c1ccc2ccccc2c1 15450497 LLQGRGCHTOXHFP-UHFFFAOYSA-N 214.268 1.761 0 40 BDAB COC(=O)N1CCC(=O)[C@H](c2ccccc2)C1 66347564 PFPQYRIQARORJS-NSHDSACASA-N 233.267 1.811 0 40 BDAB Cc1n[nH]cc1CNC[C@@H](O)c1ccccc1F 97159483 ANDZISFBZOQZOI-CYBMUJFWSA-N 249.289 1.680 0 40 BDAB C[C@H](CC(N)=O)NCC1(c2ccccc2)CC1 84636695 BUPQKIPWYAZKPM-LLVKDONJSA-N 232.327 1.572 0 40 BDAB Cc1cc(NC(=O)c2occc2C)nc(=O)[nH]1 95986328 DAYLTANRXZLGOA-UHFFFAOYSA-N 233.227 1.232 0 40 BDAB CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccc[nH]1 79018488 QPGILQJIYWCOIU-ZYHUDNBSSA-N 236.315 1.806 0 40 BDAB C[C@@H](N[C@H](C)C(C)(C)c1ccccc1)C(N)=O 95984754 GYJJGHOZDPXPON-GHMZBOCLSA-N 234.343 1.816 0 40 BDAB O=C(CCc1ccco1)NCCn1ccnc1 41979526 TZVVYQQICYDSAK-UHFFFAOYSA-N 233.271 1.225 0 40 BDAB CCCCC(=O)Nc1nnc(-c2ccn(C)n2)o1 38499076 SGICOYKOCXXYDT-UHFFFAOYSA-N 249.274 1.599 0 40 BDAB Cc1cc(C)nc(N2CC(c3ccncn3)C2)n1 72381846 YNVJTDMULRUXHK-UHFFFAOYSA-N 241.298 1.487 0 40 BDAB C[C@H](N)[C@H](CC(=O)N(C)C)c1ccccc1 72208289 MBRQITQWIPVHIS-JQWIXIFHSA-N 220.316 1.596 0 40 BDAB OC[C@H]1CCCCN1c1nccc(Cl)n1 72411048 HHFAAIJBFDNXPJ-MRVPVSSYSA-N 227.695 1.481 0 40 BDAB c1cc(CN2CCO[C@@H](c3cc[nH]n3)C2)ccn1 72381583 ZEECJQKJHYDFFX-CYBMUJFWSA-N 244.298 1.378 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](CN)[C@@H]1c1ccccc1 218026238 MAIWNDTZASVJOM-SRVKXCTJSA-N 239.340 1.162 0 40 BDAB C[C@@H](CC(=O)O)n1ccc(C(F)(F)F)n1 36915674 OWRBXDUQRMCGBL-YFKPBYRVSA-N 222.166 1.938 0 40 BDAB Brc1cc(N2CC2)cc2nonc12 66088740 BBZSXVZBWRNQSD-UHFFFAOYSA-N 240.060 1.805 0 40 BDAB c1nc(CC[C@@H]2CCCN2)cc(N2CCCC2)n1 72386392 SIOUGOUHHPIPOM-LBPRGKRZSA-N 246.358 1.761 0 40 BDAB C[C@@]12CC[C@H](CC(=O)O)[C@@]1(C)CC(=O)O2 217634563 CEDAJOROIDQZNU-AVPPRXQKSA-N 212.245 1.583 0 40 BDAB CO[C@@H](C)C(=O)Nc1ncc(Cl)s1 78997320 QHVMYOXKBSAHDD-BYPYZUCNSA-N 220.681 1.770 0 40 BDAB Cc1nc(N2CCN(C(C)C)CC2)ccc1CO 72224743 ISJUKQBTGNGDIY-UHFFFAOYSA-N 249.358 1.413 0 40 BDAB CN1CCC[C@@H](c2nn(C)c3nccnc23)C1 72370019 WRGQFIMYCVFSQY-SECBINFHSA-N 231.303 1.173 0 40 BDAB COc1cc(OC)c(CCCO)c(OC)c1 44396260 UHRVGRVZVWBCHZ-UHFFFAOYSA-N 226.272 1.637 0 40 BDAB CC[C@@H](C)NC(=S)Nc1nccc(C)n1 225173922 JQFMPORAZGLAOJ-SSDOTTSWSA-N 224.333 1.870 0 40 BDAB NCc1nc(-c2ccc(OC(F)F)cc2)no1 89262317 AWXAIKKXOLSVEJ-UHFFFAOYSA-N 241.197 1.797 0 40 BDAB CNCc1ccc2c(OC)nn(C)c2c1 225773784 CEVUWUZJXOIUAW-UHFFFAOYSA-N 205.261 1.301 0 40 BDAB COc1cc([C@@H](NC(C)=O)C(C)C)oc(=O)c1 49600062 WCMUUYZSUQJWRX-LBPRGKRZSA-N 239.271 1.482 0 40 BDAB biogenic,in-vitro OC[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225761299 FLLKXDODFITCKO-XAVMHZPKSA-N 224.222 1.972 0 40 BDAB Cc1cc(=O)n2c(C)c(C(=O)O)sc2n1 49786148 SHSBIIPACOFFOX-UHFFFAOYSA-N 224.241 1.071 0 40 BDAB COc1ccc(OC)c(-n2cnc(CN)c2)c1 82546938 VRKRHEHGPWBDQB-UHFFFAOYSA-N 233.271 1.348 0 40 BDAB NC(=O)c1nccc2ccc(Cl)cc12 82769168 QDAAAWCAHMVVHM-UHFFFAOYSA-N 206.632 1.987 0 40 BDAB COCCNC[C@@H](C)C(=O)OC(C)(C)C 47219055 TXWMAVGHHLPLAM-SECBINFHSA-N 217.309 1.200 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C(=O)O)O1 83250296 LCUKHUMNWGIQJL-YUMQZZPRSA-N 245.275 1.143 0 40 BDAB COCc1nnc(-c2ccc(N)cc2)o1 85386028 FPENKHYYUGOCBY-UHFFFAOYSA-N 205.217 1.465 0 40 BDAB N[C@H]1CCCN(Cc2n[nH]c3ccccc23)C1 96523552 XUMFEBATYXIJLQ-JTQLQIEISA-N 230.315 1.486 0 40 BDAB CC[C@@H]([C@H](O)c1ccc(C)cc1)S(C)(=O)=O 96519484 VWZGYQMTNJDGNU-NWDGAFQWSA-N 242.340 1.852 0 40 BDAB O=C1CN(C2CCC2)C(=O)N1[C@H]1CC=CCC1 335713576 MHKLFBVYJIJLGF-NSHDSACASA-N 234.299 1.912 0 40 BDAB C[C@@]12CCN(C(=O)c3cc[nH]n3)[C@@H]1CC[C@@H](O)C2 257340150 ZETVFFQLSXJMTA-XWIASGKRSA-N 249.314 1.175 0 40 BDAB COC(=O)c1ccc(N)c(N)c1Br 725325920 KBLDLYNLZMRNBY-UHFFFAOYSA-N 245.076 1.400 0 40 BDAB C[C@@H](CN(C(=O)c1ccncc1)C1CC1)C(=O)O 71732650 YXJFEZKKYVONSY-VIFPVBQESA-N 248.282 1.407 0 40 BDAB Cc1ccccc1C(=O)O[C@@H]1CCOC1 72270452 ONYBBCZLPWJKRD-SNVBAGLBSA-N 206.241 1.941 0 40 BDAB COC(=O)c1ncccc1OCc1cc(C)no1 84124392 NVOFVFPPVYRNBC-UHFFFAOYSA-N 248.238 1.744 0 40 BDAB C[S@](=O)CCNCc1cccs1 89493117 MRLBDWMWTVXRGH-GFCCVEGCSA-N 203.332 1.216 0 40 BDAB C[C@]12O[C@@]1(c1ccc(F)cc1F)COC2=O 504544512 CQAJJXDGDORGQB-GHMZBOCLSA-N 226.178 1.506 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@H](CN)[C@H]2C[C@H]21 258050412 REOIEUURJNTOIR-OPRDCNLKSA-N 226.320 1.591 0 40 BDAB CC(C)(C)OC(=O)N1CCC([C@@H](F)CN)CC1 258109946 XAMNDOGGCPIXBA-JTQLQIEISA-N 246.326 1.930 0 40 BDAB O=C(O)[C@H]1Cc2nc[nH]c2[C@@H](c2ccsc2)N1 5067450 PINMDTPEPNPDGO-RKDXNWHRSA-N 249.295 1.160 0 40 BDAB Cc1n[nH]c2ccc(Br)cc2c1=O 5086239 RRFHOIXIHMOYPA-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB Cc1cc(=O)n([C@H](C)C(=O)O)c2ccccc12 11770119 UKLFURUICKMGON-SECBINFHSA-N 231.251 1.956 0 40 BDAB COC(=O)c1cnn(CC(F)(F)F)c1 12394997 JGWGYGWGEQEBRV-UHFFFAOYSA-N 208.139 1.232 0 40 BDAB CC(=O)Nc1cc(C(=O)O)ccc1C(=O)O 13391879 XWHGTQGLZJRYNB-UHFFFAOYSA-N 223.184 1.041 0 40 BDAB CCOC(=O)c1noc(-c2cccnc2)n1 20357996 RNUJVBHBQOIXQW-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB in-vitro Cn1nncc1CNc1nnc(C(C)(C)C)o1 273440590 HBSLPHVUSVFHKV-UHFFFAOYSA-N 236.279 1.108 0 40 BDAB OC[C@]12CCC[C@H]1CN(c1ncc(F)cn1)C2 624669379 JCGSQYPMAHRMBS-JOYOIKCWSA-N 237.278 1.215 0 40 BDAB CNC(=O)N(Cc1ccccn1)C1CC1 73041095 AJWCLVSJZLMAAZ-UHFFFAOYSA-N 205.261 1.385 0 40 BDAB O=C(c1nc2ccccc2[nH]1)N1CCOCC1 49895 LEBLYFWOQCPOIY-UHFFFAOYSA-N 231.255 1.035 0 40 BDAB COc1ccccc1CC(=O)N1CC[C@@H](CN)C1 50246259 WVRZZEJHWSIIHA-NSHDSACASA-N 248.326 1.045 0 40 BDAB O=C(O)/C=C\C(=O)Nc1cccc(F)c1 30900861 FJNNPZCSFCJFME-PLNGDYQASA-N 209.176 1.405 0 40 BDAB O=C(c1cn2ccccc2n1)N1CCSCC1 40542038 TWUPDYQPFPOTOL-UHFFFAOYSA-N 247.323 1.523 0 40 BDAB O=C(O)c1ccc2c3c(cccc13)C(=O)NC2=O 335858 CQMSFSGRORDUGC-UHFFFAOYSA-N 241.202 1.422 0 40 BDAB NC(=O)c1ccc(OCc2ccccn2)cc1 387393 ZKQDEHPMLFBQTH-UHFFFAOYSA-N 228.251 1.760 0 40 BDAB CCn1ccnc1[C@@H](N)c1ccccc1 11735329 GRNPAXFVCGEWKT-NSHDSACASA-N 201.273 1.951 0 40 BDAB Cc1n[nH]cc1CN[C@@H](C)c1ccccn1 36901579 WVTSGDPITYGMMY-JTQLQIEISA-N 216.288 1.964 0 40 BDAB COc1nc(Cl)cc(C)c1C(=O)O 95121 VPIZYXHKFQXDQK-UHFFFAOYSA-N 201.609 1.750 0 40 BDAB O=c1[nH][nH]c(=S)n1[C@H]1C[C@H]2C=C[C@@H]1C2 2578028 QNCBQOLWILOYNR-XVMARJQXSA-N 209.274 1.371 0 40 BDAB CCCCCNC(=O)C(=O)N[C@H](C)CC 6756473 HHNYKYNKVFOHPG-SECBINFHSA-N 214.309 1.208 0 40 BDAB O=C(Cc1cccnc1)Nc1ccc(O)cc1 54290641 KMDYUGFLCMCLBC-UHFFFAOYSA-N 228.251 1.968 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101527054 CDJVJVQZLRKDHG-WGBDABJCSA-N 247.342 1.975 0 40 BDAB CC(C)CS(=O)(=O)CC[C@H]1CCCCN1 58260845 LNYZXJOPTJCREK-LLVKDONJSA-N 233.377 1.589 0 40 BDAB Cc1noc([C@@H](C)Sc2nccn2C)n1 42650850 JIGCWZREVFTTHH-ZCFIWIBFSA-N 224.289 1.965 0 40 BDAB O=C1CSC(NC(=O)Nc2ccccc2)=N1 1402791 IMVXGSUDMYZKNK-UHFFFAOYSA-N 235.268 1.438 0 40 BDAB C[C@@H]1C[C@H](C(F)(F)F)c2c(n(C)[nH]c2=O)N1 57218531 SCVOZUXQZCTDAL-UHNVWZDZSA-N 235.209 1.563 0 40 BDAB in-vitro C[C@H](NS(C)(=O)=O)[C@@H]1C[C@H]2CC[C@H]1C2 105731031 GBSFKWZWTAYJEA-XKNYDFJKSA-N 217.334 1.360 0 40 BDAB COC(=O)CSc1nnc(S)s1 2346179 NBWYIYZKINGBAC-UHFFFAOYSA-N 222.316 1.092 0 40 BDAB in-vitro CCNCc1ccc(OCC(=O)O)c(OC)c1 62716899 FGFCYHBLOIPKIU-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB C[C@H](c1ccc(Cl)cc1)N(C)CC(N)=O 12945560 PQICZKMNUBFZHK-MRVPVSSYSA-N 226.707 1.818 0 40 BDAB CC(C)(CC(=O)O)NC(=O)c1ccsc1 82770853 ZXTPUNMOOWLCAP-UHFFFAOYSA-N 227.285 1.731 0 40 BDAB O=C(NC1CC1)c1c[nH]c2c(F)cccc2c1=O 49546264 VIWASQHCBIDIRK-UHFFFAOYSA-N 246.241 1.559 0 40 BDAB O=C(O)[C@]1(Cc2ccc(F)c(F)c2)CCCN1 4241101 XRJDXNUDLMKKQI-GFCCVEGCSA-N 241.237 1.714 0 40 BDAB NC(=O)c1nc2ccccc2nc1Cl 6584294 VBUXDVSMMOZYFJ-UHFFFAOYSA-N 207.620 1.382 0 40 BDAB Cc1cc(-c2nc(-c3ccncc3)no2)n[nH]1 9002111 ZJACWNVQQHVDNI-UHFFFAOYSA-N 227.227 1.830 0 40 BDAB Cc1ccc(O)c(CN2CCN(C)CC2(C)C)n1 93457238 TZWRLIOLONVHBK-UHFFFAOYSA-N 249.358 1.622 0 40 BDAB NCc1nc(COc2ccc(Cl)cc2)no1 19786197 PRSJVWBALBHLOG-UHFFFAOYSA-N 239.662 1.761 0 40 BDAB Cc1ccc(N2CCC[C@H](N)C2=O)cc1 70061957 ALFRLDRBHXSXKE-NSHDSACASA-N 204.273 1.449 0 40 BDAB in-vitro O=C(NOCc1ccccc1)[C@@H]1CCCO1 70271349 IQCRXWUCMRRAJU-NSHDSACASA-N 221.256 1.413 0 40 BDAB C[C@](CO)(NC(=O)NC1CCCCC1)C1CC1 79075605 KRJNAAAUNIWKMZ-CYBMUJFWSA-N 240.347 1.779 0 40 BDAB COCC[C@@H](C)NC(=O)c1ccc2[nH]cnc2c1 84637435 MVLNLPKHJBJLMF-SECBINFHSA-N 247.298 1.718 0 40 BDAB NC(=O)c1ccc(N2C[C@H]3CCCC[C@H]3C2)nn1 95408711 HIWOJLMNJLJVPY-AOOOYVTPSA-N 246.314 1.202 0 40 BDAB CCc1noc(CC)c1CN[C@@H](C)CC(N)=O 95969153 DOLMNYMWRMRPIJ-QMMMGPOBSA-N 239.319 1.153 0 40 BDAB CCCNC(=O)c1cccc(NCCCO)c1 75093246 ZUACODABVCNKFO-UHFFFAOYSA-N 236.315 1.621 0 40 BDAB COc1cc(CO)ncc1Br 34288876 RPWZOOSWYANIES-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB CC(C)c1ncc(CNC(=O)Cc2ccco2)[nH]1 1558560280 GZPRXQHWZXBMML-UHFFFAOYSA-N 247.298 1.985 0 40 BDAB c1nc(OC[C@H]2CCCN2)c2ccsc2n1 51865968 AMPSBEGBDLLJKI-MRVPVSSYSA-N 235.312 1.822 0 40 BDAB COC(=O)c1ccc(OC2CC2)c(N)c1 214792944 NLXGEAZXWWXWBC-UHFFFAOYSA-N 207.229 1.597 0 40 BDAB CN[C@@H](C(N)=O)c1c(F)cccc1Cl 37869962 MPMTYZMURYBDCD-MRVPVSSYSA-N 216.643 1.225 0 40 BDAB Cc1cc(C(=O)N[C@H](C)CC(=O)O)c(C)s1 36981390 PAAJECZDKNNQSF-ZCFIWIBFSA-N 241.312 1.958 0 40 BDAB O=S1(=O)CCN(C2CCCCCCC2)CC1 31740777 YAJQNVVSQKJALC-UHFFFAOYSA-N 245.388 1.830 0 40 BDAB COc1ccccc1CN(C)C(=O)[C@H](C)N 38059161 ODXBUMZSQIAFTH-VIFPVBQESA-N 222.288 1.001 0 40 BDAB CCOC(=O)c1cc(Cl)nc(Cl)n1 38540100 YPXGMTVJJQHIMB-UHFFFAOYSA-N 221.043 1.960 0 40 BDAB CN[C@H](C(N)=O)c1c(Cl)cccc1Cl 37869855 OQMLFVWMNDTEMB-QMMMGPOBSA-N 233.098 1.739 0 40 BDAB Cc1cc(NC(=O)CCN)n(-c2ccccc2)n1 72220466 XYUIKJZCZQOPSF-UHFFFAOYSA-N 244.298 1.468 0 40 BDAB CCN1CCO[C@H](c2nn(C)c3ncccc23)C1 72383169 ITWDXZUQXXPQCM-NSHDSACASA-N 246.314 1.362 0 40 BDAB N[C@@H]1CCC[C@@H]1NCCc1ccccc1 218870519 PKAFNOZHKZAREC-OLZOCXBDSA-N 204.317 1.699 0 40 BDAB Nc1cnn(Cc2c(F)cccc2F)c1 71978749 RLCBUSNKBOQWPX-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB CCOC(=O)c1cccn2c(C)nnc12 72233316 VKBPYLPTCJBREH-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB COc1ccc([C@@]2(C)CC(CN)=NO2)cc1 222551248 ZTGJYRPVLBEVIT-GFCCVEGCSA-N 220.272 1.645 0 40 BDAB CCCOC(=O)c1ccc(NC)c(N)c1 225404879 MLMNFAUFCJVWDO-UHFFFAOYSA-N 208.261 1.877 0 40 BDAB COC[C@H]1CCN(C(=O)OC(C)(C)C)C1 82829103 UQKCRLKIAGDYAD-VIFPVBQESA-N 215.293 1.890 0 40 BDAB Cc1ccc([C@H](C)NC(=O)[C@H]2CCCO2)o1 48416726 FMRHIKRTDKNFIY-GXSJLCMTSA-N 223.272 1.944 0 40 BDAB Cc1n[nH]cc1CNCc1cccnc1 35273975 VUKJKTCOOPMRIP-UHFFFAOYSA-N 202.261 1.403 0 40 BDAB Cn1cc2c(n1)[C@H](CNCc1ccco1)OCC2 96059670 CWAIKJRQGZGHMI-LBPRGKRZSA-N 247.298 1.417 0 40 BDAB FC(F)(F)c1cc(O[C@H]2CCCNC2)ncn1 98213958 MBVHLZSIFGWEPY-ZETCQYMHSA-N 247.220 1.626 0 40 BDAB CC(=O)OCc1cc(=O)oc2cc(F)ccc12 94993403 KKCJLKKEWVKPKZ-UHFFFAOYSA-N 236.198 1.995 0 40 BDAB O=C1N[C@@]2(CCCNC2)Nc2ccc(F)cc21 96516600 PKIWUMFAPFBZAB-GFCCVEGCSA-N 235.262 1.061 0 40 BDAB CS(=O)(=O)c1c(C2CCCCC2)n[nH]c1N 96527360 CSCUSQGYGFGTME-UHFFFAOYSA-N 243.332 1.443 0 40 BDAB NCc1cn(Cc2cccc(F)c2)cn1 98214009 XDCJAXDAUODURD-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB CN[C@@H](C(N)=O)c1ccc(Br)cc1 95619277 LUQRIHNQYMTUHD-MRVPVSSYSA-N 243.104 1.195 0 40 BDAB CCCCS(=O)(=O)N1CCC2(CC1)CC2 96078088 ZZLVZIAKOSKIDF-UHFFFAOYSA-N 231.361 1.992 0 40 BDAB COc1cccc(C[C@@H]2CN(C(C)=O)CCO2)c1 257322241 WFEAKLKAXJQKMY-CQSZACIVSA-N 249.310 1.485 0 40 BDAB O=c1cc(CO)occ1Oc1ccncc1 256050090 CPILPMNENGANJA-UHFFFAOYSA-N 219.196 1.319 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cnc(C)cn1)C2 253601990 ZAKYYKMZQSZZSS-WCQGTBRESA-N 247.298 1.034 0 40 BDAB CCCn1nccc1CNc1cnn(CCO)c1 256053424 RKSYZYCVLPBPOV-UHFFFAOYSA-N 249.318 1.094 0 40 BDAB CSc1c2c(cc3c1OCO3)[C@H](O)CNC2 261829838 ULXBGLVQODISGB-MRVPVSSYSA-N 239.296 1.274 0 40 BDAB CCC(=O)NC[C@@H](O)c1ccc(N(C)C)cc1 90611618 READANKMDOOWFN-GFCCVEGCSA-N 236.315 1.312 0 40 BDAB CC(=O)NCc1nc(C)cc(N2CCCC2)n1 96120762 NKPVZWUBSCZNTO-UHFFFAOYSA-N 234.303 1.021 0 40 BDAB CC(C)CNC(=O)N(C)Cc1cnn(C)c1 26518825 SEKDOVYMHFZYIG-UHFFFAOYSA-N 224.308 1.218 0 40 BDAB CCS(=O)(=O)N[C@@H]1CCc2ccccc21 48903953 HQDVZDYJONIGQQ-LLVKDONJSA-N 225.313 1.613 0 40 BDAB COc1ccc(CN2CCOCC2)cc1F 58439225 CSWNQAZIGGYVAI-UHFFFAOYSA-N 225.263 1.667 0 40 BDAB CCOC(=O)c1cc(N)nc(C(F)(F)F)n1 72190572 SQQJVHUEUVBXAJ-UHFFFAOYSA-N 235.165 1.254 0 40 BDAB CCOCC(=O)NC[C@](C)(O)c1ccsc1 76092426 SSSHALUFNYOQBQ-NSHDSACASA-N 243.328 1.108 0 40 BDAB CNc1ccc(C=O)c(C(OC)OC)n1 953036064 NDNMUQQBOAUKPO-UHFFFAOYSA-N 210.233 1.227 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]2C1 84325196 YOGYYPWDVLRMCP-GHMZBOCLSA-N 240.347 1.853 0 40 BDAB NC(=O)[C@H]1CCCN(c2ccccc2)C1 95830481 WWKZWKKEYNZSQL-JTQLQIEISA-N 204.273 1.388 0 40 BDAB in-vitro O=c1[nH]c(NCc2cc[nH]n2)nc2ccccc12 97995054 GRBBMFWFMNOIAA-UHFFFAOYSA-N 241.254 1.258 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1F)c1cncc(F)c1 585298126 QFLULMSCKUFQBU-NXEZZACHSA-N 226.226 1.841 0 40 BDAB O=C(N[C@@H]1C=C[C@H](O)C1)OCc1ccccc1 136295547 QIVSXTSYXODYSG-NEPJUHHUSA-N 233.267 1.602 0 40 BDAB COc1ccccc1CNn1cn[nH]c1=S 5911592 UPDQVSYOBSSWLH-UHFFFAOYSA-N 236.300 1.693 0 40 BDAB CC(C)(C)OC(=O)C1(F)CCN(C(=O)O)CC1 169250436 RYCSNSBJURLEHU-UHFFFAOYSA-N 247.266 1.810 0 40 BDAB CCCNC(=O)Cc1ccc(OC)cc1 5430917 PFJMTBCRNKYIQT-UHFFFAOYSA-N 207.273 1.764 0 40 BDAB N[C@H](c1ccccc1)c1noc(C2CC2)n1 36764023 CPZBWMPDBSVSER-SNVBAGLBSA-N 215.256 1.995 0 40 BDAB in-vitro CCC[C@@H](N)C(=O)N[C@H](C)c1cccnc1 36873261 ANNWVDZUVCNFRL-MWLCHTKSSA-N 221.304 1.386 0 40 BDAB c1ccc2c(c1)ncn2CCCN1CCOCC1 24007523 OQVOEQJZOCXSTI-UHFFFAOYSA-N 245.326 1.759 0 40 BDAB O=C(NCCCn1cncn1)c1cccs1 25988286 VNEMDEACIDTHDH-UHFFFAOYSA-N 236.300 1.160 0 40 BDAB CN1CC[C@@H]2CN(C(=O)[C@]3(C)CC=CCC3)C[C@H]21 1565545063 CSHHGVMOOYJIET-UMVBOHGHSA-N 248.370 1.895 0 40 BDAB c1cnn(-c2cc(N3CCCCC3)ncn2)c1 9775 BUCREIZRYQPPRS-UHFFFAOYSA-N 229.287 1.653 0 40 BDAB c1ccc2c(NCc3nc[nH]n3)ncnc2c1 37920040 HRNAOMXFZCSHAO-UHFFFAOYSA-N 226.243 1.360 0 40 BDAB COc1ccc([C@H]2NC(=O)CS2)cc1 193221 WRUXGMVAJPNHHU-JTQLQIEISA-N 209.270 1.557 0 40 BDAB Cc1cccc(C)c1CC(=O)N1CCOCC1 367592 RAEDLWYIDRUXJT-UHFFFAOYSA-N 233.311 1.705 0 40 BDAB O=C(c1cc2ccccc2[nH]1)N1CCOCC1 344370 AAKBKSANSMEPRC-UHFFFAOYSA-N 230.267 1.640 0 40 BDAB CCOC(=O)c1ccc2cccc(C)n2c1=O 343593 DQAYZVOYUWQVJM-UHFFFAOYSA-N 231.251 1.785 0 40 BDAB CC[C@@H](C)NS(=O)(=O)Cc1cccc(N)c1 37052909 QJCYUJHRXRONAD-SECBINFHSA-N 242.344 1.487 0 40 BDAB in-vitro CCOC(=O)CC[C@@H]1CCCC[C@@H]1O 397577 CEAWEXPAEZFKNK-UWVGGRQHSA-N 200.278 1.881 0 40 BDAB CN(CC(=O)NC1CC1)[C@H]1CCc2ccccc21 29810339 CSYITCBWAYLORO-AWEZNQCLSA-N 244.338 1.884 0 40 BDAB CCCCN(C(=O)[C@@H]1CCC(=O)N1)C1CC1 60564063 ZJGZKSMIKZRJJX-JTQLQIEISA-N 224.304 1.056 0 40 BDAB COC(=O)[C@H](F)c1nc(O)c2ccccc2n1 3888514 JZHLSNLGUMHJEB-MRVPVSSYSA-N 236.202 1.519 0 40 BDAB Cc1cccc(C(=O)N2CCOCC2)c1C 33023592 BWLDHIOJITYVCB-UHFFFAOYSA-N 219.284 1.776 0 40 BDAB CC(=O)c1cccc(O[C@@H](C)C(=O)O)c1 21959787 ZKXNUJJKVJQNHB-QMMMGPOBSA-N 208.213 1.741 0 40 BDAB in-vitro Cc1cc(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)no1 104187619 GXRBGKFBSDUSJF-RKDXNWHRSA-N 220.272 1.711 0 40 BDAB CC(=O)N(C)[C@@H](C(=O)O)c1ccc(F)cc1F 104240229 ABAAWKGHNUADRB-SNVBAGLBSA-N 243.209 1.569 0 40 BDAB Cc1cc(=O)[nH]c2[nH]n(-c3ccccc3)c(=O)c12 12446273 QKSMEUJDXLNQJE-UHFFFAOYSA-N 241.250 1.316 0 40 BDAB Cc1cc(C(=O)NC[C@@H](C)C(=O)O)c(C)s1 54333252 BSAGFXQOBNEBKK-ZCFIWIBFSA-N 241.312 1.815 0 40 BDAB CN(C)c1ncnc2cc(C(=O)O)ccc12 1293172 RADJKASGVMAYPV-UHFFFAOYSA-N 217.228 1.394 0 40 BDAB in-vitro O=C(O)c1cnc(-c2cccs2)[nH]c1=O 50102983 KJQDUFIWRFOJSB-UHFFFAOYSA-N 222.225 1.197 0 40 BDAB Cc1nsc(N2CCO[C@@H](C)[C@H]2C)n1 107525208 ZYTILAVGDCNHRS-RQJHMYQMSA-N 213.306 1.460 0 40 BDAB O[C@H]1CCCN(c2cnc3ccccc3n2)C1 26134898 AAPYGUQGERDZGB-JTQLQIEISA-N 229.283 1.591 0 40 BDAB CNc1nnc(S[C@@H](C)C(=O)OC)s1 26681763 ZWASVWICINJQCB-BYPYZUCNSA-N 233.318 1.233 0 40 BDAB FC(F)(F)c1ncc2c(n1)CNCC2 26894634 OOHUOYPEBUGEJR-UHFFFAOYSA-N 203.167 1.141 0 40 BDAB Cn1cccc1C(=O)OCC(=O)NC(C)(C)C 3287587 IJRBKTOJBIBJMW-UHFFFAOYSA-N 238.287 1.097 0 40 BDAB O=C(NCC1CC1)C1[C@@H]2[C@@H]1[C@@H]1C3CC4[C@@H]([C@H]41)[C@@H]32 100586357 WZVNWIOAJICPLB-KCTGOKAWSA-N 229.323 1.517 0 40 BDAB O=C1CCC(=O)C23[C@H]4C=C[C@H]5C4C4[C@H](C=C[C@@H]42)C153 104289160 GFCLHTDKTCUYIF-CQEJHACOSA-N 238.286 1.769 0 40 BDAB O=C(NCc1cccs1)NC[C@H]1CCCO1 48236140 DGCCWDVJAREJDJ-SECBINFHSA-N 240.328 1.726 0 40 BDAB CCOC(=O)CCCC(=O)C(F)(F)F 2379073 XMXZMKTUGXGQQT-UHFFFAOYSA-N 212.167 1.851 0 40 BDAB in-vitro CCC[C@](C)(N)c1nc(C[C@H]2CCCO2)no1 36865024 FGBMNGOWFVLSLK-SKDRFNHKSA-N 239.319 1.765 0 40 BDAB NC(=O)COc1ccc2ccccc2c1 2561942 LFWXXWQECWWZHS-UHFFFAOYSA-N 201.225 1.704 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccc(C)c(F)c1 12889677 TXFJLBPHZJVOOC-MRVPVSSYSA-N 238.262 1.597 0 40 BDAB C[C@H](NC(=O)c1ccco1)C(=O)N(C)C1CC1 49249326 KCMVOPGQQJOWJQ-QMMMGPOBSA-N 236.271 1.019 0 40 BDAB NCCCNC(=O)c1cc(F)cc(F)c1 19488972 VJYXCNRVSNOZFE-UHFFFAOYSA-N 214.215 1.043 0 40 BDAB COc1ccc2c(c1)c(=O)ccn2CC(=O)O 66442580 PBBUYPDMONTIDR-UHFFFAOYSA-N 233.223 1.095 0 40 BDAB biogenic C[C@]1(C(=O)C2=NNC[C@@H]2c2ccccc2)CO1 4844024 GRMLSWNXTZJLAQ-ZWNOBZJWSA-N 230.267 1.087 0 40 BDAB Clc1cccc2c1CCN1CCNC[C@H]21 19788478 PCJHIOJAJRVRMN-GFCCVEGCSA-N 222.719 1.842 0 40 BDAB CN1CCN([C@@H]2CCOC2=O)Cc2ccccc21 69089208 VWUMOCNKWMQNFJ-CYBMUJFWSA-N 246.310 1.254 0 40 BDAB CCC(=O)NCc1c(C)cc(C)[nH]c1=O 9477613 JHKRVASKQQJTKE-UHFFFAOYSA-N 208.261 1.018 0 40 BDAB Brc1cccc([C@@H]2CNCCO2)n1 96894378 ARHFXVNRCWUGHB-QMMMGPOBSA-N 243.104 1.505 0 40 BDAB COc1ccc(-c2cnc3nonc3n2)cc1 78546306 PCUIZZUUCJFIHU-UHFFFAOYSA-N 228.211 1.688 0 40 BDAB CCOC1CCN(C(=O)C[C@H]2CCCO2)CC1 84801086 CTFBWWKMAXIJNI-GFCCVEGCSA-N 241.331 1.583 0 40 BDAB Nc1c(Cl)cc(Cl)nc1C(=O)O 98178251 OVJPREKPWUUJQJ-UHFFFAOYSA-N 207.016 1.669 0 40 BDAB O=C(C[C@H]1CCCC1(F)F)OCc1nn[nH]n1 1515828600 VHCAGZAGQQBDMG-ZCFIWIBFSA-N 246.217 1.068 0 40 BDAB CC[C@@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)CCO1 30596795 NDPDBKFLBMZLTK-SNVBAGLBSA-N 249.314 1.538 0 40 BDAB Cc1cccc(-n2cc(CCO)nn2)c1C 52221224 BESODUJAZFJJRI-UHFFFAOYSA-N 217.272 1.419 0 40 BDAB CNc1cc(CN(C)C)nc([C@@H]2CCCCN2)n1 72343594 QFHQCUFVPKBAAL-NSHDSACASA-N 249.362 1.395 0 40 BDAB O=C(O)C(F)(F)[C@@H](O)c1ccccc1 35975907 LUTWVXSKIQMZHU-ZETCQYMHSA-N 202.156 1.440 0 40 BDAB CNc1nc(C(C)C)nc2c(C)nn(C)c12 32651189 RPICJPONYMFVHY-UHFFFAOYSA-N 219.292 1.837 0 40 BDAB COCC(=O)Nc1nnc(-c2ccccc2)o1 39743113 ILPSTKUNVAPTGF-UHFFFAOYSA-N 233.227 1.322 0 40 BDAB COC(=O)[C@@H]1CC[C@H](c2ccccc2)NC1 215438787 AASKKLGNFGJCHU-VXGBXAGGSA-N 219.284 1.900 0 40 BDAB CN(C)C(=O)Cc1ccc2c(c1)CCC2 32676026 SZHDNZACGQBSGT-UHFFFAOYSA-N 203.285 1.806 0 40 BDAB O=C(c1ccccn1)N1CC[C@H](c2cc[nH]n2)C1 72187565 GKXHFNQPUACVET-JTQLQIEISA-N 242.282 1.434 0 40 BDAB COCCN(CC=C(C)C)CC(=O)OC 79311697 LIBCRNVODXWRRS-UHFFFAOYSA-N 215.293 1.074 0 40 BDAB CCN[C@@H](CC)[C@@H](C)SC1COC1 86196340 ZIMGXNJMFXMIQH-SCZZXKLOSA-N 203.351 1.895 0 40 BDAB CC(C)[C@H]1OC(NC(=O)c2ccccc2)=NC1=O 227173924 CQYXANKMYXIBAX-SNVBAGLBSA-N 246.266 1.354 0 40 BDAB Cc1cc(Br)cnc1NCCO 42783861 OMNMRONWZSZONX-UHFFFAOYSA-N 231.093 1.557 0 40 BDAB CN1C[C@H](c2c(F)cccc2Cl)[C@@H](N)C1 225606750 ITSXIPBLAYMTCS-XVKPBYJWSA-N 228.698 1.835 0 40 BDAB COc1ccc(-n2nnc(N)c2C)cc1 86454070 WSOLPUXBQQLEFC-UHFFFAOYSA-N 204.233 1.167 0 40 BDAB Cc1ccc(C)c(C2=NO[C@@H](C(=O)O)C2)c1 49669985 XCEGVXYQUJAHLU-LLVKDONJSA-N 219.240 1.881 0 40 BDAB N[C@@H](CCc1ncccc1Cl)C(=O)O 199747456 FOGJPKPEWILWSZ-ZETCQYMHSA-N 214.652 1.080 0 40 BDAB CC(C)Cn1nnc(-c2cccc(N)c2)n1 225794716 NYPLHSAMQBRIPB-UHFFFAOYSA-N 217.276 1.578 0 40 BDAB O=C(Nc1ccnc(Cl)c1)[C@H]1CCOC1 236048146 ZCGBVBCCFGLPFL-ZETCQYMHSA-N 226.663 1.710 0 40 BDAB c1cnc(N2C[C@@H]3CN(CC4CC4)C[C@H]3C2)nc1 96054017 QQADZYWXNYZLFL-STQMWFEESA-N 244.342 1.255 0 40 BDAB C[C@H](OCC(F)(F)F)C(=O)Nc1cnccn1 97379837 ZSGDGTAPHCIXNL-LURJTMIESA-N 249.192 1.383 0 40 BDAB CC(C)(C)NC(=O)[C@H](N)Cc1ccccc1 95210796 SZCCPCJTQUARGS-LLVKDONJSA-N 220.316 1.471 0 40 BDAB Cc1ccn2ncc([C@@H]3C[C@@H]3C(=O)O)c2c1 96509111 HRDUPTIIXSBRAP-BDAKNGLRSA-N 216.240 1.831 0 40 BDAB CC(=O)c1cc(N)cn(C(F)F)c1=O 242547696 KSNZIUSYFBAILK-UHFFFAOYSA-N 202.160 1.028 0 40 BDAB Cn1cnnc1[C@]1(C)CCCN(CC2CC2)C1 257301247 RXQYDNISDQUJGD-CYBMUJFWSA-N 234.347 1.579 0 40 BDAB CN(CC(=O)NC1CC1)C(=O)c1ccsc1 52955587 KRBSTJXFTIBLLS-UHFFFAOYSA-N 238.312 1.099 0 40 BDAB COC(=O)Cc1cc(F)cc(F)c1O 261212937 IXXVVVUZGKMJPP-UHFFFAOYSA-N 202.156 1.386 0 40 BDAB FC(F)C1CN(c2ncc(Cl)cn2)C1 575606491 HRODVVVVJXYSPZ-UHFFFAOYSA-N 219.622 1.831 0 40 BDAB CC(C)n1ncc2c1CC[C@H](C(N)=S)C2 575423964 IESBFCDHLSHDGJ-QMMMGPOBSA-N 223.345 1.855 0 40 BDAB C[C@@]1(NC(=O)OCc2ccccc2)CCNC1=O 138425750 HXYPOWTXXAFOQX-CYBMUJFWSA-N 248.282 1.191 0 40 BDAB O=C(O)[C@H](Cc1ccccc1)N1CCCC1 14001673 CJWZBXHMWNINJF-LBPRGKRZSA-N 219.284 1.778 0 40 BDAB Cc1ccc(N(C)C(=O)[C@H]2CCCN2)cc1 67803699 KIXLROUUDDGLKR-GFCCVEGCSA-N 218.300 1.710 0 40 BDAB O=C(O)c1cccc(CNc2ccncn2)c1 40862697 XXVFPCCFROXGCQ-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB in-vitro O=c1cc(-c2ccccc2)c2c(O)n[nH]c2[nH]1 8643167 QFZWEVGNPQXGPS-UHFFFAOYSA-N 227.223 1.624 0 40 BDAB O=C(O)c1cnn(Cc2cccc(F)c2)c1 11920454 IVDPFMFNQXHGNX-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CC(C)n1cc2c(C(=O)O)cc(=O)[nH]c2n1 12398363 PZMJJFPTQXQYCM-UHFFFAOYSA-N 221.216 1.004 0 40 BDAB COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1[C@@H]1C=C[C@H]21 13590756 PPINETRWBOZSGM-YNFQOJQRSA-N 246.262 1.247 0 40 BDAB Cc1ccccc1CN1C(=O)[C@@H](C)NC1=S 15569939 PCUIHBPWBHTHBX-SECBINFHSA-N 234.324 1.600 0 40 BDAB CC1(C)CC(=O)C[C@@H](Nc2nonc2N)C1 19974004 FDUXOIGOAZAKGA-ZCFIWIBFSA-N 224.264 1.212 0 40 BDAB C[C@]1(C(=O)O)CC(c2cccnc2)=NO1 205587581 IDFZOKSVTUTJCF-SNVBAGLBSA-N 206.201 1.049 0 40 BDAB CCOC(=O)c1coc(C(F)(F)F)n1 88189928 WLTXOCFHAKNLBB-UHFFFAOYSA-N 209.123 1.870 0 40 BDAB in-vitro O=C(N[C@@H]1CC[C@@H]1O)c1ccc2ccccc2n1 585298107 PSNQFRQYPBSQIB-YPMHNXCESA-N 242.278 1.488 0 40 BDAB CCOC(=O)N[C@@H](C(=O)N1CCCC1)C(C)C 40088752 OKBRSJCERJZKLF-SNVBAGLBSA-N 242.319 1.380 0 40 BDAB O=C(CC[C@@H]1CCCO1)N1CCCCC1 40073290 OVRMILYWUTVLFP-NSHDSACASA-N 211.305 1.958 0 40 BDAB Cc1nn(-c2ccccc2)c(O)c1CC(=O)O 100002708 JXGWRTKUOJMSJI-UHFFFAOYSA-N 232.239 1.513 0 40 BDAB O=C(O)c1ccc(-c2cncnc2)s1 20357769 YCKZJFVCMNJVLD-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB Cc1nn(CCCC(=O)O)cc1Cl 20314471 CAZRWTGBWCKXMI-UHFFFAOYSA-N 202.641 1.710 0 40 BDAB CNc1ccccc1C(=O)N1CCOCC1 45743 ZFGCGWFVJPWGSU-UHFFFAOYSA-N 220.272 1.201 0 40 BDAB COc1ccc(OC(=O)N2CCOCC2)cc1 173494 IRRRYZFNOSGNCL-UHFFFAOYSA-N 237.255 1.526 0 40 BDAB CCOC(=O)c1nc2ccccc2n(C)c1=O 339556 HNJKLKWVHVLVMS-UHFFFAOYSA-N 232.239 1.110 0 40 BDAB Cc1cc(C(=O)NCc2nc(C)cs2)on1 21482746 SKSPNKGINKFJHB-UHFFFAOYSA-N 237.284 1.678 0 40 BDAB CCC(=O)O[C@H]1CCC[C@@H]1OC(=O)CC 1677497 FKZGPIAPNBCBNE-IUCAKERBSA-N 214.261 1.814 0 40 BDAB CS(=O)(=O)Oc1ccc2c(c1)CCC2 1703052 IWLFUVPQXGIULA-UHFFFAOYSA-N 212.270 1.514 0 40 BDAB CCCC(=O)NCc1nnc2n1CCCC2 41141101 BHDWVNDBSOXNKZ-UHFFFAOYSA-N 222.292 1.031 0 40 BDAB CCCCCC(=O)N[C@@H](CCSC)C(=O)O 2389656 WUVVOUFAPBDGTP-VIFPVBQESA-N 247.360 1.889 0 40 BDAB O=C1N(Cc2ccccc2)CCC12CCNCC2 2391740 CWYHIOCPEQJPFR-UHFFFAOYSA-N 244.338 1.789 0 40 BDAB COc1cc(C)c([C@H](N)CC(=O)O)cc1C 2582519 AEHOSDXTANKMGB-SNVBAGLBSA-N 223.272 1.787 0 40 BDAB CCCNC(=O)CSc1nnc(C(C)C)o1 32883626 OJVGFCSXFUELTC-UHFFFAOYSA-N 243.332 1.811 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2C(=O)O 52514003 VGONMHFNYUTBCO-BIIVOSGPSA-N 227.260 1.326 0 40 BDAB CCCCOC(=O)NCCSC(=N)N 4803317 XINLJIOBKOXRND-UHFFFAOYSA-N 219.310 1.139 0 40 BDAB NCc1cccc(NC(=O)c2ccncc2)c1 21968526 ZDQKSHMCSXATDY-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB in-vitro Cc1nc2nc3c(cn2n1)C(=O)C[C@@H](C)C3 8731911 ITZJTRSZJNANLD-LURJTMIESA-N 216.244 1.198 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)c1cccnc1 20284522 JRQWUONIXFUCPM-JTQLQIEISA-N 234.255 1.161 0 40 BDAB COc1ccc(NC(=O)C(C)(C)OC)c(C)n1 177180207 IYOGTHWBBVLVCP-UHFFFAOYSA-N 238.287 1.762 0 40 BDAB CC[C@@H](C)[C@@H](N)CN(C)CCc1ccccn1 20074324 SDYMBIVUPANRCP-OCCSQVGLSA-N 235.375 1.929 0 40 BDAB O=C(O)CCCCCNC(=O)C(F)(F)F 1732853 FGUZMCXMRNWZPT-UHFFFAOYSA-N 227.182 1.310 0 40 BDAB in-vitro CC[C@@H](C)OCC(=O)Nc1cnccn1 97145975 ITWDGYUZZVKXSL-MRVPVSSYSA-N 209.249 1.230 0 40 BDAB OCCCNc1ncnc2ccccc12 26893604 JCDBOMAKEXNUBS-UHFFFAOYSA-N 203.245 1.424 0 40 BDAB in-vitro c1coc(-c2noc(C3CCNCC3)n2)c1 20268742 UMCMWPYWQGXECX-UHFFFAOYSA-N 219.244 1.797 0 40 BDAB COc1cccc(-c2cc(C=O)n[nH]2)c1 20270499 ACRCLZVUZVZTFT-UHFFFAOYSA-N 202.213 1.898 0 40 BDAB Cn1nccc1CNC(=O)NC1CCCC1 29320643 HMPPCDGKJDULIE-UHFFFAOYSA-N 222.292 1.162 0 40 BDAB CN(CC(=O)O)C(=O)c1ccc2c(c1)CCC2 19410804 FFFSITGNPKQURG-UHFFFAOYSA-N 233.267 1.332 0 40 BDAB COc1cc(OC)cc(N2CC[C@@H](CN)C2)c1 19504727 VXTXMVRVBLMJBR-JTQLQIEISA-N 236.315 1.489 0 40 BDAB in-vitro CCCCS(=O)(=O)Nc1cccc(O)c1 7719104 DAACRWIURMDCDD-UHFFFAOYSA-N 229.301 1.934 0 40 BDAB CN(C)C[C@](C)(O)CN[C@@H]1CCCC1(C)C 90778313 JXTGBXPGZWPMGC-DGCLKSJQSA-N 228.380 1.467 0 40 BDAB O=C(NN1CCCCC1)c1ccc(F)cc1 8137319 WCRZYLXJXKAITN-UHFFFAOYSA-N 222.263 1.956 0 40 BDAB C[C@@H]1COCCN1C[C@H](O)c1ccccc1F 69490789 BYBHCYOEAHWITC-MFKMUULPSA-N 239.290 1.580 0 40 BDAB CC(=O)N[C@@](C)(C(=O)OCCC(C)C)C1CC1 84510639 YLYFRVMTMWDXNT-CYBMUJFWSA-N 241.331 1.881 0 40 BDAB NNc1ncnc2c1[nH]c1cc(F)ccc12 408712498 WNDPKIHIYPXABA-UHFFFAOYSA-N 217.207 1.536 0 40 BDAB CC(C)Cn1nccc1NCc1nccn1C 79073395 ZWMAETSZSKXFBT-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB Cc1cc(-c2nc([C@H]3CCOC3)no2)n(C)n1 89593932 PSINMLGYNJLQAT-QMMMGPOBSA-N 234.259 1.282 0 40 BDAB CC(C)C[C@H](CCO)CNC(=O)c1ccc[nH]1 89802474 NDSMPWWHBMASEU-NSHDSACASA-N 238.331 1.789 0 40 BDAB COC(=O)C12CCCC(CN)(CC1)CC2 306145808 QXDDGYOJFAJMDE-UHFFFAOYSA-N 211.305 1.849 0 40 BDAB C[C@H]1CC[C@@H](COC(=O)c2ccccn2)O1 89922895 BIFYSXVEYAGCGO-UWVGGRQHSA-N 221.256 1.806 0 40 BDAB CCCOC(=O)c1cc(C(C)=O)c(O)cc1O 26530967 DHJYEDGGRWCJRU-UHFFFAOYSA-N 238.239 1.867 0 40 BDAB COc1cc(OC)c2c(c1)cc(CO)n2C 642881935 HXNWWIXQRQNZKX-UHFFFAOYSA-N 221.256 1.688 0 40 BDAB COC(=O)c1cc2c(N)ncnc2s1 20357524 ZEWBGJXFMLNCFV-UHFFFAOYSA-N 209.230 1.060 0 40 BDAB C[C@H](O[C@@H]1c2ccccc2C(=O)N1C)C(=O)O 62702170 RMZFHGFCMYWMDW-WRWORJQWSA-N 235.239 1.261 0 40 BDAB COCCN1CCNC[C@H]1c1ccccc1 62610209 VMVJJJQWCYNFFH-ZDUSSCGKSA-N 220.316 1.279 0 40 BDAB CC(C)(C)C(=O)OCc1nc(C(=O)O)cs1 38237577 UFIUMDMAMPMTQG-UHFFFAOYSA-N 243.284 1.931 0 40 BDAB NC(=O)c1ccc(-n2cnnc2)c(Cl)c1 70461753 CFUCYFGMXGPTGN-UHFFFAOYSA-N 222.635 1.020 0 40 BDAB CCOC(=O)[C@H]1C[C@H]2C[C@@H]([C@H]1N)C2(C)C 32099072 QSQQIOKAZCMRGD-XKNYDFJKSA-N 211.305 1.559 0 40 BDAB CC[C@H]1Nc2ccc(C(=O)O)cc2NC1=O 35411550 RSQRDVPENVGBIX-SSDOTTSWSA-N 220.228 1.527 0 40 BDAB in-vitro OC[C@@H]1CCCN(c2cnnc(O)c2Cl)C1 70789825 KLOIDFLGRHIONV-SSDOTTSWSA-N 243.694 1.044 0 40 BDAB c1cnc(N2CCCC[C@H]2c2cnccn2)nc1 72382261 AQDWIPGKAOLDLC-LBPRGKRZSA-N 241.298 1.998 0 40 BDAB COc1ccc2cc(C(N)=O)ccc2c1 34305973 BGWQUNHORXXTHE-UHFFFAOYSA-N 201.225 1.947 0 40 BDAB Cc1ccnn1[C@H](C)C(=O)NC1CCCC1 32610762 YYTBZPHTMJOPQO-SNVBAGLBSA-N 221.304 1.811 0 40 BDAB Cc1cc(N2CC(c3nccc(C)n3)C2)ncn1 72381865 DGZOLMDTHZEFAZ-UHFFFAOYSA-N 241.298 1.487 0 40 BDAB C[C@@H](O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208845 WIQBFZSZAPIRSH-VGMNWLOBSA-N 233.283 1.715 0 40 BDAB NCCn1ccc(-c2ccc(F)cc2)n1 72206335 QLKKKHCUEMLYQA-UHFFFAOYSA-N 205.236 1.648 0 40 BDAB Cc1cc(I)ncc1CN 72225978 DCIHIPMROFOPPX-UHFFFAOYSA-N 248.067 1.453 0 40 BDAB CCS(=O)(=O)[C@@H](CO)C1CCCCC1 217769197 FKPQXKJUUSKJFG-JTQLQIEISA-N 220.334 1.362 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@@H]2CO)c1 217673736 PXVHDGQRKTXDLF-DGCLKSJQSA-N 221.300 1.333 0 40 BDAB c1nc(NC[C@@H]2CCCNC2)cc(NC2CC2)n1 79439417 YAYOYULBJZUGTM-SNVBAGLBSA-N 247.346 1.462 0 40 BDAB Cc1cc(CNCc2ccco2)n(C)n1 41050861 GNQMWAKOOIHMML-UHFFFAOYSA-N 205.261 1.611 0 40 BDAB CS(=O)(=O)N[C@H](c1nccs1)C1CC1 89486573 STRWHSOGXBGNGR-ZETCQYMHSA-N 232.330 1.143 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)c1ccc(Cl)o1 89938602 ZYWTUVXTHCDHLJ-MRVPVSSYSA-N 242.706 1.709 0 40 BDAB CC[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O 82019702 QUJJZDFGKLKCJR-RDDDGLTNSA-N 229.276 1.764 0 40 BDAB COC[C@@H](C)NC(=O)Cc1cccc(OC)c1 40161032 MSXBVVXYVJBRMD-SNVBAGLBSA-N 237.299 1.389 0 40 BDAB CN(C)[C@@H](CN)c1cn(C)c2ccccc12 41230474 ZJZKBTKAHBXKSR-ZDUSSCGKSA-N 217.316 1.740 0 40 BDAB Nc1ccc([C@H]2CNC(=O)C2)c(C(F)(F)F)c1 199777773 SLOLKZZCVRLLSE-ZCFIWIBFSA-N 244.216 1.891 0 40 BDAB S=C(NCc1cccnc1)Nc1ccccn1 223936542 HAZRVYXRVRVXBG-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB CCNc1ncc(C(=O)N2CCCC2)s1 89977978 BQDJPBXXRAUTMH-UHFFFAOYSA-N 225.317 1.811 0 40 BDAB O=C(c1ccco1)N1CCC[C@@]2(CCNC2)C1 96216617 LRXMSLRSYJUXGP-ZDUSSCGKSA-N 234.299 1.495 0 40 BDAB C1CCc2c(nnn2[C@@H]2CCCNC2)C1 96515848 QDPCCQMLZIIJJN-SECBINFHSA-N 206.293 1.081 0 40 BDAB O=C(O)c1cnc2c(C3CCOCC3)cnn2c1 98213885 NIXHYMICWVBTCQ-UHFFFAOYSA-N 247.254 1.322 0 40 BDAB OCc1nnc(S)n1Cc1cccs1 96530449 JQAYKNFCOGCSPV-UHFFFAOYSA-N 227.314 1.169 0 40 BDAB Cc1ccc(N2CC[C@H](OCC(=O)O)C2)cc1 96528340 FKLCFAZGSLPGHF-LBPRGKRZSA-N 235.283 1.675 0 40 BDAB COc1cccc(-c2ccnn2CCN)c1 96527671 UWRIVUVOLUYFRY-UHFFFAOYSA-N 217.272 1.517 0 40 BDAB Cc1cc(-c2cnc(C[C@H]3CCNC3)cn2)[nH]n1 257321069 VZYWMXJLYKXBAN-SNVBAGLBSA-N 243.314 1.327 0 40 BDAB CCOC(=O)c1c(N)ncn1-c1ccccc1C 256052503 NOIMJPJYGATAKV-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1 98088778 YGSRMXVYSVSFBR-PSASIEDQSA-N 239.246 1.108 0 40 BDAB CCOC(=O)[C@H](C)[S@](=O)c1ccc(F)cc1 43639002 XPDILEKIODCYFR-ZKANADHPSA-N 244.287 1.885 0 40 BDAB O=C1Cc2ccnc(Br)c2N1 44713185 PPJHVYZSBJIHMT-UHFFFAOYSA-N 213.034 1.339 0 40 BDAB in-vitro Cc1occc1C(=O)N1CC[C@@](C)(C(=O)O)C1 62912715 XIQLSCLXPYAECO-GFCCVEGCSA-N 237.255 1.525 0 40 BDAB CC(C)C(=O)NCCc1cn2c(n1)CCCC2 69370932 CFYPBZPYJVGIBT-UHFFFAOYSA-N 235.331 1.534 0 40 BDAB CCOC(=O)Cc1ncnc2cccc(F)c12 888084634 MJMPLXOWCJEQMP-UHFFFAOYSA-N 234.230 1.875 0 40 BDAB CC(C)(C)OC(=O)Nc1cnsn1 78209384 UEFQUHGWYWICLL-UHFFFAOYSA-N 201.251 1.885 0 40 BDAB in-vitro O=c1[nH]ccn2cc(Br)cc12 95942490 DGTXTSXNQQYKRM-UHFFFAOYSA-N 213.034 1.390 0 40 BDAB in-vitro COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)OC 196433406 VIHQCQCJHNQRNB-JXUBOQSCSA-N 226.272 1.385 0 40 BDAB CCCc1noc(CN[C@H](C)[C@H]2CCCO2)n1 97111657 FEQWWZNJTGCPAW-NXEZZACHSA-N 239.319 1.679 0 40 BDAB N[C@@]12C[C@H]1CN(C(=O)NC1CCCCC1)C2 107746519 LDRYVWPNCNQXTA-JOYOIKCWSA-N 223.320 1.062 0 40 BDAB NC(=O)C1(Nc2ccc(C(=O)O)cc2)CCCC1 1675868 BHLFIVLPGXWTFB-UHFFFAOYSA-N 248.282 1.595 0 40 BDAB O=C(Nc1ccncc1)[C@@H]1CCc2[nH]cnc2C1 225509941 DMDGZWSZFZNCRL-SECBINFHSA-N 242.282 1.548 0 40 BDAB CCN1C(=O)COc2ccc(C(=O)O)cc21 21020952 KNGVMGNKUPHFEE-UHFFFAOYSA-N 221.212 1.130 0 40 BDAB CCCCCO[C@H]1CCS(=O)(=O)C1 5297844 MWQYMBACUIWRKS-VIFPVBQESA-N 206.307 1.380 0 40 BDAB Cc1cc(C)c(NC(=O)C(=O)NC2CC2)c(C)c1 5251372 WPWFIUAHVLBYRT-UHFFFAOYSA-N 246.310 1.829 0 40 BDAB O=C(c1ccccn1)N1CC[C@@H](c2ncon2)C1 244998727 KRAAANDJCOGATM-SECBINFHSA-N 244.254 1.094 0 40 BDAB O=C1CS[C@H]2[C@@H](c3ccccc3)NCCN12 24982137 YVZYMZHIHGQGIU-NEPJUHHUSA-N 234.324 1.232 0 40 BDAB Cc1nnc(CN2CC[C@H](c3ccccn3)C2)o1 799189778 FZZOOHKLSYDCIT-NSHDSACASA-N 244.298 1.763 0 40 BDAB C[C@@H](N)CCC(=O)N1CCc2ccccc2C1 70314813 GMXLEZUENDWZEQ-LLVKDONJSA-N 232.327 1.699 0 40 BDAB CC[C@@H]1CCCCN1CCOCCO 40229380 YRZWJELHSBDHFS-LLVKDONJSA-N 201.310 1.260 0 40 BDAB CCCS(=O)(=O)Nc1cccc(O)c1 20212975 LVWXZUGNWJJKGS-UHFFFAOYSA-N 215.274 1.544 0 40 BDAB in-vitro CC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1 115956 RGCRVJRRKZPHIU-UHFFFAOYSA-N 235.239 1.391 0 40 BDAB CC1=NN(C(=O)C2CC2)[C@@](O)(c2cccnc2)C1 269855 SXSRNJUQUWSFKY-ZDUSSCGKSA-N 245.282 1.245 0 40 BDAB CCC[C@@H](N)C(=O)Nc1ccc(N(C)C)nc1 37020108 RWYULDFLRRZZGI-SNVBAGLBSA-N 236.319 1.214 0 40 BDAB COC(=O)NCc1ccc2c(c1)OCO2 550489 ZCFYNDKVFHZXDE-UHFFFAOYSA-N 209.201 1.271 0 40 BDAB CC(=O)Nc1ccc(N2CCN(C)CC2)cc1 515009 QAEVFGOUSCYAPU-UHFFFAOYSA-N 233.315 1.397 0 40 BDAB COc1ccc([C@H]2CCCNC2=O)cc1 57493057 TWXXOLQWAGSHPE-LLVKDONJSA-N 205.257 1.689 0 40 BDAB COc1ccc(C(=O)C=CN(C)C)cc1 12356409 FXNAUCNJLHEGGF-UHFFFAOYSA-N 205.257 1.953 0 40 BDAB CN1C(=O)/C(=C/c2ccc[nH]2)N(C)C1=S 59116178 XPSRXSJAJSLJCD-VURMDHGXSA-N 221.285 1.044 0 40 BDAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1nnc[nH]1 105550120 MSQOJKXMDJKBRW-XHNCKOQMSA-N 220.276 1.570 0 40 BDAB Clc1cccc([C@H]2CNCCCN2)c1 22462327 FDYNAFFLXZQHDJ-LLVKDONJSA-N 210.708 1.964 0 40 BDAB CCNC(=O)c1cccc(CN2CCOCC2)c1 20495034 BOXCVXMLOBMOGA-UHFFFAOYSA-N 248.326 1.269 0 40 BDAB O=C(c1cccc[n+]1[O-])[C@@H]1O[C@H]1c1ccccc1 1383723 JQEFEICOLAZDRJ-KBPBESRZSA-N 241.246 1.643 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H](F)C1 107260507 QHVIBSNJHHGNCZ-YUMQZZPRSA-N 218.272 1.293 0 40 BDAB CSCC(=O)NC(=O)Nc1ccccc1 47895742 NXJGUBKKWIFCGT-UHFFFAOYSA-N 224.285 1.698 0 40 BDAB COCc1nn(-c2nc(C)cc(C)n2)c(N)c1C 26512354 BGTKMFKCPORVGH-UHFFFAOYSA-N 247.302 1.316 0 40 BDAB CCOC(CCOC)(OCC)OCC 44589484 ASHZMAOLSNCSOU-UHFFFAOYSA-N 206.282 1.786 0 40 BDAB Cc1ccc(-c2ccc3nnc(CN)n3n2)cc1 58021725 SNKLZXQOABGCDC-UHFFFAOYSA-N 239.282 1.558 0 40 BDAB COc1ccc(Cc2ncc(C(=O)O)cn2)cc1 54856959 JDIMUPSABGSMAR-UHFFFAOYSA-N 244.250 1.774 0 40 BDAB CCOc1ccc(C(=O)NC2CC2)cn1 44816038 PMNDCDMYIUVNDU-UHFFFAOYSA-N 206.245 1.373 0 40 BDAB CC(C)CCN1CCC[C@H]1Cn1cncn1 69620950 NILHHDSTNKDNEY-LBPRGKRZSA-N 222.336 1.789 0 40 BDAB CN1CCC(CNC(=O)Nc2ccncc2)CC1 58357329 DYVVHGLRIWEKLV-UHFFFAOYSA-N 248.330 1.545 0 40 BDAB Cc1nc2ccccc2n1CCS(C)(=O)=O 45021834 JVPNENWUCARLSA-UHFFFAOYSA-N 238.312 1.389 0 40 BDAB OCCN1CCC2(CC1)OCc1ccccc12 60177407 BOVOJMRGRAZTKV-UHFFFAOYSA-N 233.311 1.500 0 40 BDAB CCOC(=O)[C@H](Cc1cccs1)C(=O)O 2386561 PMJNEQWWZRSFCE-MRVPVSSYSA-N 228.269 1.555 0 40 BDAB in-vitro C[C@H]1CN(C(=O)Cc2cccs2)[C@@H](C)CO1 45523662 CLWXULGBUUSLIM-UWVGGRQHSA-N 239.340 1.926 0 40 BDAB O=C(NCc1ccc(-n2cccn2)cc1)C1CC1 45746727 HPQXJVMQUFTVTE-UHFFFAOYSA-N 241.294 1.899 0 40 BDAB CCCN(CCO)C(=O)c1ccccc1F 37976423 IGJFCRAIBHBQJI-UHFFFAOYSA-N 225.263 1.670 0 40 BDAB Cc1cccc(C(=O)O[C@H](C)C(N)=O)c1C 3451951 BORKMBVOJCXXGD-SECBINFHSA-N 221.256 1.334 0 40 BDAB CCCNC(=O)c1ccc2c(c1)CCN2C(C)=O 12953242 RSLUWSGQSNUKSQ-UHFFFAOYSA-N 246.310 1.735 0 40 BDAB CNC(=O)[C@H]1CCN(c2ccc(C)cc2)C1=O 48890655 QJASCLGJKGVBMC-LLVKDONJSA-N 232.283 1.094 0 40 BDAB CC(C)(C)c1nnc(NC2CCCC2)[nH]c1=O 5154503 HBTZSQOCHYGVFL-UHFFFAOYSA-N 236.319 1.817 0 40 BDAB CC(C)(C)C(=O)NC[C@@H]1COc2ccccc2O1 4362230 WKPVTKUQWLFDRY-SNVBAGLBSA-N 249.310 1.989 0 40 BDAB OC1(CN2CCSCC2)CCCCC1 65511181 FKLIINJDVPYZQK-UHFFFAOYSA-N 215.362 1.730 0 40 BDAB CC[C@@H](NC(N)=O)C(=O)Nc1ccc(C)c(C)c1 14112876 SPNZULKOKXYBSV-LLVKDONJSA-N 249.314 1.689 0 40 BDAB CCOC(=O)CC[C@@H](C)C(=O)OCC 4521674 SHSCLYKFOFTZGZ-MRVPVSSYSA-N 202.250 1.529 0 40 BDAB Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 6622606 WWXLYTYBWPHCQF-JTQLQIEISA-N 203.245 1.997 0 40 BDAB in-vitro Cc1cc(C)n(C(=O)CCCC(=O)O)n1 4713570 UWQHQQWOZKUOLC-UHFFFAOYSA-N 210.233 1.395 0 40 BDAB CC(C)C[C@@H](NC(=O)C1CC=CC1)C(=O)O 82865917 TUBUGNHHPUYYDW-SNVBAGLBSA-N 225.288 1.568 0 40 BDAB Cc1ccc(CC(=O)NCCCN(C)C)cc1 4814230 QUOBJAVGNGJAQS-UHFFFAOYSA-N 234.343 1.605 0 40 BDAB CSCC(=O)Nc1ccc2c(c1)OCO2 7597847 KWQGQDAGMDKGIK-UHFFFAOYSA-N 225.269 1.717 0 40 BDAB Cc1ccc(C)c(NC(=O)Nn2cnnc2)c1 15952155 LKTAEYFIRFBIOU-UHFFFAOYSA-N 231.259 1.671 0 40 BDAB CCOC(=O)c1sc(NCCOC)nc1C 7843578 WENJEGZCURDMGL-UHFFFAOYSA-N 244.316 1.687 0 40 BDAB COCc1cc(NC(=O)NCC(F)F)ncn1 93312330 LJGVDZJXCMZOST-UHFFFAOYSA-N 246.217 1.010 0 40 BDAB C[C@@H](N)c1cc(F)ccc1N1CCC(O)CC1 19872569 GNXRBRCSEWJRNQ-SECBINFHSA-N 238.306 1.807 0 40 BDAB in-vitro CCN(C[C@@H](C)C(=O)O)C(=O)c1ncoc1C 97035995 WQWSBMHKCRFMHE-SSDOTTSWSA-N 240.259 1.166 0 40 BDAB CCc1nc(CS[C@@H](C)CO)no1 96430342 IWSIEBZWXPUGSQ-LURJTMIESA-N 202.279 1.246 0 40 BDAB C[C@@H](O)[C@@H](C)S(=O)(=O)Cc1ccc(F)cc1 78831499 RBKRBXWPVVIRRS-RKDXNWHRSA-N 246.303 1.510 0 40 BDAB CCCOC(=O)[C@H](NC(=O)OCC)C(C)C 84756633 CMWNOGRHNCDLAY-SECBINFHSA-N 231.292 1.710 0 40 BDAB c1cncc(Cc2noc([C@@H]3CCCO3)n2)c1 95450934 XGOGXSPJBOHVDW-JTQLQIEISA-N 231.255 1.907 0 40 BDAB Cc1cc(Oc2cncc(C(N)=O)c2)ncn1 95994800 LACQQUVINMFGBW-UHFFFAOYSA-N 230.227 1.071 0 40 BDAB Cc1cc(C)cc(CNCC[S@](C)=O)c1 89585245 YEOVXPAKIRPGFJ-OAHLLOKOSA-N 225.357 1.772 0 40 BDAB CCOCC(=O)N1CCC[C@H](c2ccn[nH]2)C1 112204087 DUBBVPWSCDVTPQ-JTQLQIEISA-N 237.303 1.152 0 40 BDAB COc1cccc(-c2n[nH]c([C@@H](C)N)n2)c1 61843965 JUDRZEHOURQZJC-SSDOTTSWSA-N 218.260 1.500 0 40 BDAB COCc1nn(CC(F)F)cc1Cl 408715447 PBJKOQNWVJLUEB-UHFFFAOYSA-N 210.611 1.948 0 40 BDAB COC(=O)c1cc(Cl)c(N)cc1O 34404839 SXMFZXQWMHJMOH-UHFFFAOYSA-N 201.609 1.414 0 40 BDAB C[C@H]1CN(C(=O)/C=C/c2ccccc2)CCN1 67801393 IGXKBRIICHRCSE-GUOLPTJISA-N 230.311 1.520 0 40 BDAB CC(C)C(=O)NCC(=O)NCc1ccccc1 32582954 RHIUZIGYKOYXBK-UHFFFAOYSA-N 234.299 1.075 0 40 BDAB COc1ccc(C(=O)NCC(C)(C)O)cc1 36111242 IKMAHTPITOAPEL-UHFFFAOYSA-N 223.272 1.196 0 40 BDAB CCCC[C@H]1C[C@H](OCCOCC)CN1 217861976 RYGWORIXCFPDHY-RYUDHWBXSA-N 215.337 1.960 0 40 BDAB CC(C)(C)OC(=O)Nc1nnc(C=O)s1 1525640870 HVRCYMZMDWVSJA-UHFFFAOYSA-N 229.261 1.698 0 40 BDAB CN[C@@H]1CCCN(c2ncc(Cl)cn2)C1 72203161 RIGJYLWZPKJAFC-SECBINFHSA-N 226.711 1.318 0 40 BDAB c1nc(OC[C@H]2CCCN2)c2sccc2n1 51866195 CVNHRAWYTXISCP-MRVPVSSYSA-N 235.312 1.822 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CNC[C@@]2(C)C1 536949796 ZWRPWJNRJXPIGA-SKDRFNHKSA-N 226.320 1.463 0 40 BDAB COc1cccc(C(=O)COC(C)=O)c1 34109368 XIUWRKKYYJBJAE-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB COC(=O)CC(=O)c1c[nH]c2ccc(OC)cc12 38418493 VQJBXZPYFUNRPY-UHFFFAOYSA-N 247.250 1.922 0 40 BDAB Cc1nn(-c2ccccc2)nc1C(N)=S 73633977 UTIBAAALJLWXQC-UHFFFAOYSA-N 218.285 1.210 0 40 BDAB Nc1ccc([C@@H]2CCCCN2C=O)cn1 72212392 ZEWAGGHBXLRWDF-JTQLQIEISA-N 205.261 1.347 0 40 BDAB CC(C)CN1CCC[C@H](c2ccnc(N)n2)C1 72361113 CTHOPKQUJJLPMQ-NSHDSACASA-N 234.347 1.894 0 40 BDAB Cc1cc(C(=O)O)sc1CN1CCNCC1 32919173 FLDDPEPSDZDQAI-UHFFFAOYSA-N 240.328 1.160 0 40 BDAB CC(C)(C)C(=O)NC[C@@H](O)c1cccs1 49820892 XIKPUTLAYYMDTJ-MRVPVSSYSA-N 227.329 1.944 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)c1ccncc1 83794340 DLDUGSMFTBVNLS-SNVBAGLBSA-N 231.255 1.524 0 40 BDAB CO[C@H]1CNCC[C@@H]1Cc1ccc(F)cc1 221730040 NJCACKROFASBLF-YPMHNXCESA-N 223.291 1.993 0 40 BDAB CCc1csc(CS(C)(=O)=O)n1 89289686 MBJWTUVZAGNRAN-UHFFFAOYSA-N 205.304 1.250 0 40 BDAB O=C(c1ccc(Cl)nn1)C(F)(F)F 225734087 CXCDOFGRXDRGTR-UHFFFAOYSA-N 210.542 1.875 0 40 BDAB COCC(=O)N(c1ccccc1)C1CCNCC1 82311940 TVUFMTIYEHVXRU-UHFFFAOYSA-N 248.326 1.418 0 40 BDAB O=C1c2cc(F)ccc2O[C@]2(C(=O)O)C[C@H]12 85392650 CMFJHHMSEXGISQ-RDDDGLTNSA-N 222.171 1.244 0 40 BDAB Cc1cccc(-n2nc(Cl)c(C(=O)O)n2)c1 89263334 OZXRRBSAWYGOLW-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB CNc1ncncc1I 84192840 QXQNKFMXAOIMKX-UHFFFAOYSA-N 235.028 1.123 0 40 BDAB CCOC(=O)C[C@@H]1CCCO[C@@H]1OCC 85397156 HULPERZOWKQZMO-ONGXEEELSA-N 216.277 1.729 0 40 BDAB CCN(CC[C@@H]1CCOC1)CC(=N)O 331079260 YARRYMTWQGOVSZ-SECBINFHSA-N 200.282 1.270 0 40 BDAB Cc1cc(Br)cnc1-n1cnnn1 96529951 GZXBHQWILQBRPR-UHFFFAOYSA-N 240.064 1.128 0 40 BDAB c1cncc(N[C@H]2CO[C@@]3(CCCNC3)C2)c1 96222818 UABSRGDCVKHCIB-OLZOCXBDSA-N 233.315 1.405 0 40 BDAB CC(C)N(C)CC(=O)Nc1ccc(O)cc1F 97236977 PPKARTUPLRTSLE-UHFFFAOYSA-N 240.278 1.810 0 40 BDAB CNC(=O)c1cc(N)cc2ccccc12 96524029 RAWUUYDTDLKVCW-UHFFFAOYSA-N 200.241 1.782 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1ccc(F)cc1 96519413 XWLFCTKIBOABEC-KCJUWKMLSA-N 246.303 1.682 0 40 BDAB O=C1C[C@@]2(CCCNC2)C(=O)N1C1CCCC1 96268834 GMNWJBXBZFNRJZ-CYBMUJFWSA-N 236.315 1.058 0 40 BDAB N[C@@H]1CCN(Cc2nccc3ccccc23)C1 96523496 DJDYVYHPPKNEJB-GFCCVEGCSA-N 227.311 1.768 0 40 BDAB O=C(O)C(F)(F)I 95917630 RHMXAMDVHXEDGU-UHFFFAOYSA-N 221.928 1.099 0 40 BDAB in-vitro N[C@@H]1CCN(C(=O)CCc2cccc(F)c2)C1 95971459 GAMHHFBLPQQYDB-GFCCVEGCSA-N 236.290 1.318 0 40 BDAB CCc1n[nH]c2nc3n(c(=O)c12)CCCC3 96530736 MOBIUKKKBBCTRG-UHFFFAOYSA-N 218.260 1.018 0 40 BDAB O=C(O)c1ccn(-c2cc(C3CC3)ncn2)n1 96517403 WXJSRCAGUAHBPV-UHFFFAOYSA-N 230.227 1.238 0 40 BDAB O=C(CC1CC1)N1CC[C@H]2NCCCC[C@H]2C1 257343619 ZTTBOSKNOCYZCE-QWHCGFSZSA-N 236.359 1.777 0 40 BDAB Cc1c(CNCCN(C)C)cnn1CC(F)F 256052066 LUBPNGFEQFJKJL-UHFFFAOYSA-N 246.305 1.108 0 40 BDAB COc1cc(OC)cc(-c2cncc(N)n2)c1 94652383 UKYOXKFNMMROPA-UHFFFAOYSA-N 231.255 1.743 0 40 BDAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1C[C@H]1[N+](=O)[O-] 47240697 HHLVKEOLXQBQIG-HZGVNTEJSA-N 242.181 1.569 0 40 BDAB C[C@H](NC(=O)NCc1cc[nH]n1)c1ccccn1 48253891 OQWPJFSNGABQSQ-VIFPVBQESA-N 245.286 1.365 0 40 BDAB NC(=O)CN1CCCC[C@@H]1Cc1ccccc1 60374338 WDLQKODZVNQYKG-CYBMUJFWSA-N 232.327 1.569 0 40 BDAB C[C@H](O)[C@@H]1CCN(Cc2ccccc2)C1 82930907 ANQRCZQKWVDTIB-WCQYABFASA-N 205.301 1.889 0 40 BDAB in-vitro CCOC(=O)Cc1ccc(CC(=O)O)cc1 165700818 YFPODNJJKNPQDP-UHFFFAOYSA-N 222.240 1.419 0 40 BDAB in-vitro CCC(=O)NC[C@H](OC)c1ccccc1OC 96384359 VLKUIFXUQPHJCL-LBPRGKRZSA-N 237.299 1.909 0 40 BDAB COCCOc1cccc(CCC(=O)O)c1 96300561 UNIISWOHWZGDNE-UHFFFAOYSA-N 224.256 1.729 0 40 BDAB in-vitro COC(=O)[C@@]1(C)CC[C@](C)(C(=O)OC)C1 196216156 APNPMNBRZOEDET-QWRGUYRKSA-N 214.261 1.529 0 40 BDAB COC(=O)c1ccc(Cn2nc(C)nc2C)cc1 41065045 UZKZICGXZIVBCK-UHFFFAOYSA-N 245.282 1.730 0 40 BDAB Nc1ccc(S(=O)(=O)Nc2ccon2)cc1 157610 GKOXIKLCHCEONU-UHFFFAOYSA-N 239.256 1.058 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC2(CCC2)[C@H]1C(=O)O 306908114 FRSPPYSMLXGIMM-MRVPVSSYSA-N 241.287 1.861 0 40 BDAB COC(=O)c1cc(NC(C)=O)cc(OC)c1 5378307 GYMCGOGSFDXIPN-UHFFFAOYSA-N 223.228 1.440 0 40 BDAB CCCCS(=O)(=O)NCc1cccs1 13946708 DDILRDQHQGMFIQ-UHFFFAOYSA-N 233.358 1.968 0 40 BDAB C[C@H](O)CN(C)C(=S)Nc1ccccc1 16576416 ZUOZUHXCWYSCLU-VIFPVBQESA-N 224.329 1.696 0 40 BDAB CC/C=C(\C)[C@@]1(CC)C(=O)NC(=O)N=C1N 1715219 VKBDVVGTQBIYOH-XUIVZRPNSA-N 223.276 1.346 0 40 BDAB Nc1cc(F)ccc1NC(=O)[C@@H]1CCCO1 20157367 DUJMERLNQROLBA-JTQLQIEISA-N 224.235 1.525 0 40 BDAB CCNC(=O)N1CCC[C@@H]2CN(C)CC[C@@H]21 95452821 SDPSGVJOTFDWEW-MNOVXSKESA-N 225.336 1.132 0 40 BDAB CC[C@](C)(NCc1ccco1)C(=O)OC 22538621 JNFAJOOIRUNMTQ-NSHDSACASA-N 211.261 1.711 0 40 BDAB CC(C)c1noc([C@@H](C)N2CCNCC2)n1 51640214 FYYGURSDYVIEFG-SECBINFHSA-N 224.308 1.159 0 40 BDAB CNc1ccccc1C1=N[C@@H]2C=CC=C[C@@H]2N1 222377715 SWFKKAOUQQAALN-BETUJISGSA-N 225.295 1.941 0 40 BDAB Cc1cc(N)ccc1NC(=O)[C@@H]1CCCO1 20157082 XCIVEGSOWIWKCU-NSHDSACASA-N 220.272 1.695 0 40 BDAB C[C@H](N(C)C(=O)c1ccc[nH]c1=O)C(C)(C)C 31408397 VIURKAAMUFNLTO-VIFPVBQESA-N 236.315 1.882 0 40 BDAB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(N)cc(=O)[nH]c1=O 101800925 JJEKKKYYPQLWSC-KATARQTJSA-N 249.314 1.116 0 40 BDAB O=C1C[C@@H](c2ccc(Cl)cc2)C(=O)N1 399044 KYCZWRCDGYAFHA-QMMMGPOBSA-N 209.632 1.470 0 40 BDAB Cc1n[nH]cc1CNCCc1ccco1 36901753 GDJXTIVHMLEVOL-UHFFFAOYSA-N 205.261 1.643 0 40 BDAB O=C(NCSc1ccncn1)c1ccccc1 81635 LJYVVKASBVLJRS-UHFFFAOYSA-N 245.307 1.956 0 40 BDAB O=C1CSCC(=O)N1c1ccc(F)cc1F 100852 PRYYBDUKFAZANF-UHFFFAOYSA-N 243.234 1.571 0 40 BDAB CC[C@H](CCC(=O)Nc1nncs1)C(=O)O 199154 WJDFPAGLIZMSJU-ZCFIWIBFSA-N 243.288 1.368 0 40 BDAB COc1ccc(O)c2c1C(=O)CCCC2=O 1617922 WDACKGUYEUDOGU-UHFFFAOYSA-N 220.224 1.950 0 40 BDAB CS(=O)(=O)c1nnc(-c2ccccc2)s1 1560214 AFKSITGTMMVRQX-UHFFFAOYSA-N 240.309 1.609 0 40 BDAB C[C@]1(C2=CCCCC2)CCC(=O)NC1=O 1607612 XGLFSNZOXUTEAP-GFCCVEGCSA-N 207.273 1.930 0 40 BDAB CC(=O)Nc1cc2ccccc2[n+](C)c1 1679175 SGGYLRGFXUGCKX-UHFFFAOYSA-O 201.249 1.623 0 40 BDAB CCCCN1C(=O)CC(C(=O)OCC)=C1C 1687910 ZHJMFQVXKXYHHQ-UHFFFAOYSA-N 225.288 1.856 0 40 BDAB O=C(O)CSc1n[nH]c(=S)c2[nH]cnc12 1692118 NLCWSOBKBUWBCY-UHFFFAOYSA-N 242.285 1.192 0 40 BDAB CCC1(C)n2c(=O)c3ccccc3c(=O)n21 1697789 ZMHUEAMCYABSGX-UHFFFAOYSA-N 216.240 1.108 0 40 BDAB CCOC(=O)c1cnn(-c2ccccn2)c1C 41181212 GDICNIYDCNCXEG-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB OC[C@H]1CCCCN1C(=S)NC1CCCC1 2445323 NBVGRXRFHIIQAQ-LLVKDONJSA-N 242.388 1.650 0 40 BDAB O=C1O[C@@H]2c3ccccc3[C@H]3CC(=O)[C@@H]2[C@@H]13 4962839 BYCOICCAZRCHAN-SASUGWTJSA-N 214.220 1.587 0 40 BDAB CC(C)(C)C(=O)/N=c1/nc(S)ss1 8671159 RUJUORNLIBPCLD-UHFFFAOYSA-N 234.371 1.967 0 40 BDAB Cc1ccoc1C(=O)N[C@H]1CC[C@H](C(=O)O)C1 97009343 NFWGEIBAUICEQY-IUCAKERBSA-N 237.255 1.571 0 40 BDAB O=C(O)Cc1ccc(OCC(F)F)cc1 12395162 OLRCBHYTSCVMKD-UHFFFAOYSA-N 216.183 1.958 0 40 BDAB C[C@@H]1CN(CCNC2CCCC2)C[C@@H](C)O1 37405028 KDAYUSIGTBIDJR-VXGBXAGGSA-N 226.364 1.628 0 40 BDAB COc1ccccc1NC(=O)c1c[nH]ccc1=O 22073319 HTSLSSWVBUZBSJ-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB O=C(O)C1CCC2(CC1)COCCO2 107143011 OZDLTPZBZMCAOV-UHFFFAOYSA-N 200.234 1.047 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)O 1576207 KCQBCDKSKWGCEK-MWLCHTKSSA-N 235.283 1.916 0 40 BDAB Cc1nc2cc(NC(=O)CCC(=O)O)ccc2o1 35135556 SWFJQFNDJBWUOR-UHFFFAOYSA-N 248.238 1.940 0 40 BDAB in-vitro CCOc1ccc(-c2cc(N)c(=O)[nH]n2)cc1 26420275 SSDVXLRIRGNSOM-UHFFFAOYSA-N 231.255 1.418 0 40 BDAB c1cncc(COC[C@@H]2CC[C@H]3NCC[C@H]3O2)c1 107488038 XOKBKQZPZJDEDZ-BFHYXJOUSA-N 248.326 1.508 0 40 BDAB C[C@@H]1COCCN1Cc1noc(-c2ccco2)n1 58210820 IZOGOKIANKNNCH-SECBINFHSA-N 249.270 1.550 0 40 BDAB CN(CC(C)(C)O)c1cnc2ccccc2n1 78727616 OJBZUCBGOZZXAP-UHFFFAOYSA-N 231.299 1.837 0 40 BDAB O=C(NCCO)C1(c2ccccc2)CCCC1 2315558 ANQFXZKIHALIGT-UHFFFAOYSA-N 233.311 1.607 0 40 BDAB CCC[C@H]1NC(=O)N(Cc2ccccc2)C1=O 8733936 VCEANLXUNGQGKN-LLVKDONJSA-N 232.283 1.907 0 40 BDAB CC[C@@H](C)NC(=O)[C@H]1Cc2ccccc2O1 12926403 RQYPADVVCZBPRL-BXKDBHETSA-N 219.284 1.905 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)/C=C/c2ccco2)C1 62912921 PFMUCIPBHYHRQZ-IHVVCDCBSA-N 249.266 1.616 0 40 BDAB OC[C@@H]1CCCN(c2ccc3nccnc3n2)C1 63507872 JENGCDXUMUNHMD-SNVBAGLBSA-N 244.298 1.234 0 40 BDAB CN(C)C(=O)c1snnc1-c1ccccc1 4050378 GCBZZUUQWDUVQZ-UHFFFAOYSA-N 233.296 1.907 0 40 BDAB CC[C@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC 19259538 QJLZYNXRYSLEOV-CIUDSAMLSA-N 215.293 1.648 0 40 BDAB Nc1cc(N)cc(S(=O)(=O)c2ccccc2)c1 4343575 JTKNHOQEIKQMKA-UHFFFAOYSA-N 248.307 1.684 0 40 BDAB CCn1cc(N)c(=O)c(Br)c1 83254908 IVQPJXIZBXFPEJ-UHFFFAOYSA-N 217.066 1.213 0 40 BDAB in-vitro COCCOC(=O)c1ccc(OC)c(N)c1 20155874 OVEBKZLBJMKARZ-UHFFFAOYSA-N 225.244 1.081 0 40 BDAB COc1ccc(OC)c(CC(=O)NC(C)C)c1 20447730 BGUBSCHOSHBMIU-UHFFFAOYSA-N 237.299 1.771 0 40 BDAB C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N 68592961 UMKXOVBYIBQJBM-YPMHNXCESA-N 204.317 1.856 0 40 BDAB in-vitro CCN1C(=O)/C(=C\c2ccc(O)cc2)NC1=S 8226764 OEOOCCFSYTYGBO-JXMROGBWSA-N 248.307 1.470 0 40 BDAB Cn1cccc1CNCCCNc1ncccn1 83474461 XTGNFRXUOVRONS-UHFFFAOYSA-N 245.330 1.407 0 40 BDAB CC(=O)NOCc1coc(-c2cccs2)n1 72311087 BXBDZBZINPPGLR-UHFFFAOYSA-N 238.268 1.971 0 40 BDAB COC(=O)CN(C(=O)C(C)C)c1ccccc1 78823450 RSFGMWSURDHUBN-UHFFFAOYSA-N 235.283 1.849 0 40 BDAB C[C@H](NC(=O)c1nc[nH]n1)c1cccc(O)c1 95041638 CCJVEKYFGFRRBO-ZETCQYMHSA-N 232.243 1.001 0 40 BDAB COc1ccc(CN2CCOC[C@@H]2C)nc1 95986406 CGSHLXVGYVEORA-JTQLQIEISA-N 222.288 1.311 0 40 BDAB CC(C)c1cc(NC(=O)c2ccnn2C)[nH]n1 75572935 YOKNPQQNMWFQLO-UHFFFAOYSA-N 233.275 1.519 0 40 BDAB CCOc1ccc(C(=O)NC2CC2)cc1N 20155634 OOPIEYHVKBECAN-UHFFFAOYSA-N 220.272 1.560 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1c(F)cccc1Cl 62712998 OXBBTMABXDEAAH-RRAGMBSWSA-N 229.638 1.749 0 40 BDAB COc1cc(CNc2cnn(C)c2)ccc1O 20352797 PADKEIUVWZEKBD-UHFFFAOYSA-N 233.271 1.746 0 40 BDAB Cc1nc(CCNc2cccc(F)c2)n[nH]1 62719114 VUBMOKKJNDVMBZ-UHFFFAOYSA-N 220.251 1.907 0 40 BDAB COc1cc(OC)c(OC)c(OC)c1OC 3847089 KRFCEAVXBLUVGC-UHFFFAOYSA-N 228.244 1.730 0 40 BDAB biogenic CN1CC[C@H](NCc2cccs2)C1=O 70582961 ZODIBUNVGQTQEO-VIFPVBQESA-N 210.302 1.068 0 40 BDAB CN1C[C@@H](c2cccs2)[C@@H](C(=O)O)C1 216412417 KDUYQGUUOJVWHQ-SFYZADRCSA-N 211.286 1.478 0 40 BDAB C[C@@H]1N[C@@H](C(F)(F)F)CC[C@@H]1C(=O)O 217521877 ZSEDKQDGIQFIOP-HCWXCVPCSA-N 211.183 1.390 0 40 BDAB Cc1cc(N)ncc1[C@H]1CCCCN1C=O 72218533 XQRCUEIXXSTXLJ-LLVKDONJSA-N 219.288 1.656 0 40 BDAB Cc1noc(CN(C[C@@H]2CCOC2)C2CC2)n1 44937934 DMDFEEXQNGTYJZ-JTQLQIEISA-N 237.303 1.379 0 40 BDAB O=C(O)c1cnn2c(-c3cccnc3)ccnc12 39282174 LVOBEKFMKUBUJU-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB CC[C@H](C)C(=O)Nc1ccc(F)c(C(N)=O)c1 33065488 IDCTZEWNVUPAAM-ZETCQYMHSA-N 238.262 1.909 0 40 BDAB CC(C)N(CCO)C[C@@H]1CCCCN1C 79406051 XUSMDMPSVODSDB-LBPRGKRZSA-N 214.353 1.173 0 40 BDAB C/C(=C\C(=O)O)[C@H](C)NC(=O)OC(C)(C)C 72208134 IIULCAXFUYKTEY-CZEYKFRCSA-N 229.276 1.931 0 40 BDAB CCOc1cc(C)c(S(=O)(=O)NC)cc1C 72414331 BKLKMGBHSUWAGB-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB NC(=O)c1cc(Br)cc2nc[nH]c12 73633838 RSASGVKDQQKCCQ-UHFFFAOYSA-N 240.060 1.424 0 40 BDAB Cc1noc(CNC(=O)CCc2ccco2)n1 78499339 PRBCYOIFZYURSH-UHFFFAOYSA-N 235.243 1.220 0 40 BDAB COc1ccc(NC(=O)c2cnco2)c(OC)c1 82332201 SWNDEMLPFCHTOC-UHFFFAOYSA-N 248.238 1.944 0 40 BDAB CC[C@H](C)NC(=S)Nc1cc(OC)ncn1 225181453 OTRJOPAVDUWHRB-ZETCQYMHSA-N 240.332 1.570 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1ccc(N)cc1 96519395 COYCBDFBZCITEF-LDYMZIIASA-N 243.328 1.125 0 40 BDAB CCOC(=O)c1c(Br)cnn1CC 233696326 WFOGYOXKGKMEOF-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB O=C1c2cc(F)ccc2CN1[C@@H]1CCCNC1 98213938 MHCSBVSQWPBNMT-LLVKDONJSA-N 234.274 1.534 0 40 BDAB CN1CCN(CC2CC2)Cc2cccnc21 96060918 VTPAGAYCBLHRJL-UHFFFAOYSA-N 217.316 1.743 0 40 BDAB CC(C)C(=O)N1CC[C@]2(CCN2CC2CC2)C1 96228668 QRXWRNDYILCRHC-AWEZNQCLSA-N 236.359 1.729 0 40 BDAB CN1CCC(C(=O)c2cccnc2)CC1 95644785 ZEBTXOPZGUNQBW-UHFFFAOYSA-N 204.273 1.606 0 40 BDAB CCS(=O)(=O)C[C@@H](N)c1cccc(Cl)c1 96524750 NREUSOPWVMUFSO-SNVBAGLBSA-N 247.747 1.775 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccsc1 95942466 SKHDMTAEEVBFQP-DTWKUNHWSA-N 211.286 1.224 0 40 BDAB COC(=O)c1ccoc1Cn1cc(C)cn1 96428955 JHEBJTAPDNBILS-UHFFFAOYSA-N 220.228 1.619 0 40 BDAB CC[C@H]([C@H](O)c1ccc(N)cc1)S(C)(=O)=O 96519469 MIKPXYGCMOFHDF-GHMZBOCLSA-N 243.328 1.125 0 40 BDAB CN1CC[C@@]2(C1)C(=O)N(C)c1ccccc12 96244806 RXLINJUPWMMDFV-ZDUSSCGKSA-N 216.284 1.236 0 40 BDAB Cc1ccc(CN2C[C@H]3C[C@]3(CN)C2)cc1 252486510 KLKXQMSUZMOTNO-KGLIPLIRSA-N 216.328 1.776 0 40 BDAB COC(C)(C)C[C@@H](C)N[C@@H]1CCN(C)C1 42545295 BJBKCVVGFIFJTQ-GHMZBOCLSA-N 214.353 1.484 0 40 BDAB O=C(NCCO)Nc1cc(F)cc(F)c1 42875316 ZPEBBXFQCOCIRB-UHFFFAOYSA-N 216.187 1.079 0 40 BDAB O=C(CCCCCO)Nc1ccc(O)cc1 145748610 JFXAPHJIKGXCNG-UHFFFAOYSA-N 223.272 1.883 0 40 BDAB O=C(O)c1cnn(Cc2ccccc2)c1C(=O)O 675031814 OUPYAWYNHZMMLO-UHFFFAOYSA-N 246.222 1.328 0 40 BDAB COCC(=O)N(Cc1ccco1)C1CC1 44698723 OTAKSVOYHYWXTE-UHFFFAOYSA-N 209.245 1.417 0 40 BDAB COc1ccc(Cn2cc(C=O)nn2)cc1 59722791 XLSWCFXSPAPENN-UHFFFAOYSA-N 217.228 1.148 0 40 BDAB COC(=O)c1cc(Cl)cc(N)c1F 62350398 OJTXEXOOXKRVRI-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB in-vitro c1cn(-c2ncnc3c2CCCC3)cn1 94873178 VKFXTYXNUTXLRL-UHFFFAOYSA-N 200.245 1.541 0 40 BDAB CC(C)(C)OC(=O)c1ccc(N)cc1N 41046619 CBCGTZYZXJLZFB-UHFFFAOYSA-N 208.261 1.806 0 40 BDAB CC(C)NC(=O)c1ccc(CON)cc1 1726299 QLFUSNVQHNVNAL-UHFFFAOYSA-N 208.261 1.215 0 40 BDAB Cc1ccnc([C@@H]2CCN(Cc3ncc[nH]3)C2)n1 205694600 QUABZUCZFZHCLW-LLVKDONJSA-N 243.314 1.498 0 40 BDAB C[C@H](C[C@]1(C)OCCS1)OC(N)=O 5532477 QPRKNZBGUWWMBD-HTRCEHHLSA-N 205.279 1.340 0 40 BDAB COC(=O)CCCN1C[C@@H](C)C[C@@H](C)C1 22538776 RWFHGQXTRZOVHY-PHIMTYICSA-N 213.321 1.918 0 40 BDAB O=C1CN(c2ccncc2)C=C(Cl)C=N1 3238014 VCYOLEPNYHJDPA-UHFFFAOYSA-N 221.647 1.579 0 40 BDAB C[C@H](NC(=O)Cc1cccs1)[C@H]1CCCO1 40508961 ZVXRENMKHPMRMH-GXSJLCMTSA-N 239.340 1.974 0 40 BDAB CCCNC(=O)NCCN(C)c1ccccc1 53212045 KUFFKDBVDCZACP-UHFFFAOYSA-N 235.331 1.832 0 40 BDAB NS(=O)(=O)c1ccc(F)c2ncccc12 30290589 BNDREWHONMHJGJ-UHFFFAOYSA-N 226.232 1.021 0 40 BDAB in-vitro NC1(c2nc(C(=O)O)c[nH]2)CCCCC1 20282602 OOMFQOPPOSMFJB-UHFFFAOYSA-N 209.249 1.226 0 40 BDAB C[C@@H]1COc2c(Br)cnn21 2088617663 CWWBIAYLVMJDGI-SCSAIBSYSA-N 203.039 1.599 0 40 BDAB Cc1noc(-c2ccc(OCC(=O)O)cc2)n1 34797877 WMCBMBKAEZDQQC-UHFFFAOYSA-N 234.211 1.508 0 40 BDAB CCn1c(SCC(=O)NC)nnc1C(C)C 410617 OGHNTYPQCBDZDJ-UHFFFAOYSA-N 242.348 1.260 0 40 BDAB CC(=O)O[C@H](CC(=O)O)C(Cl)(Cl)Cl 1684805 LXAIPLYXFWBQCO-SCSAIBSYSA-N 249.477 1.763 0 40 BDAB Cc1nc2c(O)cccn2c(=O)c1Cl 1734456 SVRZRZNYMXSDFL-UHFFFAOYSA-N 210.620 1.362 0 40 BDAB O=S(=O)(O)Oc1cccc2cccnc12 1841401 LZWNCISSBNEUOF-UHFFFAOYSA-N 225.225 1.416 0 40 BDAB OCCSCCCCSCCO 2572948 FORJWQPDKXQQOG-UHFFFAOYSA-N 210.364 1.218 0 40 BDAB CC1=Nc2cc(C(=O)O)ccc2NC(=O)C1 6202724 OLWLXRFOFUMYOO-UHFFFAOYSA-N 218.212 1.819 0 40 BDAB O=C(O)CCC(=O)NCCCCc1ccccc1 2738764 JDSGBPRMUVJNHM-UHFFFAOYSA-N 249.310 1.990 0 40 BDAB CC(=O)Oc1cc(C)c(C)cc1C(=O)O 57340085 WOEOKBJEMNFGNB-UHFFFAOYSA-N 208.213 1.927 0 40 BDAB Cc1c(NC(=O)/C=C/c2ccco2)cnn1C 2781625 ZWHCTDPROCEVHL-AATRIKPKSA-N 231.255 1.973 0 40 BDAB O=C(Nc1ccc(F)cc1)NC1CCNCC1 22163479 VCAONUYLBSXAIA-UHFFFAOYSA-N 237.278 1.699 0 40 BDAB O=C(O)/C=C/C(=O)Nc1ccc2c(c1)OCCO2 12368540 LDDIEXIHIFHFJB-ONEGZZNKSA-N 249.222 1.037 0 40 BDAB Cc1cc(C)cc(CNC[C@H]2CN(C)CCO2)c1 105471176 DSFOBGZGYYUGFS-HNNXBMFYSA-N 248.370 1.724 0 40 BDAB Cc1cc(CO)nc(N2CCCCC2)n1 54963223 UUIFHKILVXDLIU-UHFFFAOYSA-N 207.277 1.268 0 40 BDAB in-vitro Cc1csc(NC(=O)C2CCOCC2)n1 24636029 QIRPROGVHFZLPG-UHFFFAOYSA-N 226.301 1.817 0 40 BDAB O=C(CN1CCC[C@@H](CO)C1)c1cccs1 50132059 USBTXMRWROETNS-SNVBAGLBSA-N 239.340 1.635 0 40 BDAB COc1cccc([C@H]2CNCCCN2)c1 22015867 VRYOISCBTBWRJF-GFCCVEGCSA-N 206.289 1.319 0 40 BDAB CON(C)C(=O)c1cc(=O)[nH]c2ccccc12 43728897 BJPOXDGSOSSIJU-UHFFFAOYSA-N 232.239 1.162 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1C(=O)C2 100055510 XWIJVOQGKJHEAJ-HTQZYQBOSA-N 211.261 1.727 0 40 BDAB C[C@H](Cn1cccn1)NCc1ccncc1 35272127 BKPOOQNKYXLDFV-LLVKDONJSA-N 216.288 1.456 0 40 BDAB CCCN1CCN(C(=O)CC(F)(F)F)CC1 44600323 JHIXMKVEUHOXBH-UHFFFAOYSA-N 238.253 1.493 0 40 BDAB C[C@@H]1CN([C@@H]2CCCSC2)CCN1 83813998 SXQGTRVVSXZJJQ-NXEZZACHSA-N 200.351 1.176 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)n1C 27882926 QAFMUEXHQIOURO-JQWIXIFHSA-N 236.315 1.631 0 40 BDAB Cc1ccccc1NC(=O)C1=NN(C)C(=O)CC1 12884137 DYXANTKQIKJSLK-UHFFFAOYSA-N 245.282 1.542 0 40 BDAB CC(C)Cn1ccc([C@@H]2CCCN2CCN)n1 22763160 GYRUHFBWVQELPH-ZDUSSCGKSA-N 236.363 1.635 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N[C@@H](C)c1ccccc1C 13006686 IPGUBFFQDNHKAH-QWRGUYRKSA-N 248.326 1.697 0 40 BDAB CC1CCN(CCCN2CCCC2=O)CC1 64030610 GXHZJOLMZQTKCO-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB O=C(NCCCN1CCCC1)c1cccs1 13613074 IMDUWYMJKOEZNE-UHFFFAOYSA-N 238.356 1.964 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=C[C@@H](C(=O)O)C1 4284299 WOUNTSATDZJBLP-HTQZYQBOSA-N 227.260 1.540 0 40 BDAB CCO[C@@H](C)c1ncc(C(=O)O)s1 70827114 TWSLWHULHAEKCE-YFKPBYRVSA-N 201.247 1.939 0 40 BDAB in-vitro O=C(O)[C@H]1CCCCN1C(=O)Cc1ccccc1 19282895 ZQPYJXXYTOWXCT-GFCCVEGCSA-N 247.294 1.695 0 40 BDAB CCNC(=O)C(=O)NCCC1=CCCCC1 5456260 NGDULXQKKGMZQM-UHFFFAOYSA-N 224.304 1.129 0 40 BDAB CC(C)OC(=O)[C@@H](C)NC(=O)C1CCC1 66150452 NSBPFDWVXZFTKW-MRVPVSSYSA-N 213.277 1.243 0 40 BDAB CC(=O)NCc1ccc(NC(=O)C2CC2)cc1 9156031 QEJWTIAGNKGGTL-UHFFFAOYSA-N 232.283 1.671 0 40 BDAB CSCC(=O)Nc1ccc(C(N)=O)cc1 7770131 OBAVGHOTMQMZEZ-UHFFFAOYSA-N 224.285 1.087 0 40 BDAB C[C@H](N)c1cn(C(=O)OC(C)(C)C)cn1 26896568 DPJDQNIFLGDXIE-ZETCQYMHSA-N 211.265 1.686 0 40 BDAB COCCCn1c(C)nn(C(C)(C)C)c1=O 97115033 DJHIVAMIWBEGOF-UHFFFAOYSA-N 227.308 1.145 0 40 BDAB Cc1cc(CN2CCn3c(nc(C)c3C)C2)no1 97201265 POOJKLNJIIHRIO-UHFFFAOYSA-N 246.314 1.812 0 40 BDAB CCC(CC)N(C)C(=O)N[C@H](C)COC 84727522 VNPOATJOPSIIKV-SECBINFHSA-N 216.325 1.851 0 40 BDAB C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCOC1 95427605 CJFDNTXCBCOABD-JQWIXIFHSA-N 249.310 1.476 0 40 BDAB COC(=O)[C@H](N)Cc1cnc2ccccc2c1 95640009 UEPLCVYPDMQVHL-LLVKDONJSA-N 230.267 1.278 0 40 BDAB C[C@@H](CCc1ccco1)NC(=O)c1ccnn1C 95956782 ZIUULOIMBSZADJ-JTQLQIEISA-N 247.298 1.764 0 40 BDAB Cc1cnc(CS[C@@H](C)CCO)cn1 95962049 XMDCZNBRQXXQRZ-VIFPVBQESA-N 212.318 1.789 0 40 BDAB CCO[C@H](C)c1noc([C@H]2CCOC2)n1 89984977 MASDLHZIASGWNS-SFYZADRCSA-N 212.249 1.671 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CO)C[C@@H]2C[C@@H]21 115770447 DBOGUJDUACLSTB-VGMNWLOBSA-N 213.277 1.377 0 40 BDAB C[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCN1 22122104 NBPBYFYULCGUCN-SNVBAGLBSA-N 230.315 1.357 0 40 BDAB C[C@H]1CCCN(C(=O)CCc2cnn(C)c2)C1 35670737 WCGGWADALIKYQF-NSHDSACASA-N 235.331 1.611 0 40 BDAB COCCCNC(=O)c1sc(C)nc1C 32843925 QMEXEYUKWMDLDR-UHFFFAOYSA-N 228.317 1.526 0 40 BDAB COc1ccccc1[C@H](N)c1ncccn1 37467258 ZRKPSWIOQDORCY-NSHDSACASA-N 215.256 1.533 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 32865116 GHLIULLXDFENOZ-JTQLQIEISA-N 237.274 1.616 0 40 BDAB Cc1ccc(NC(=O)N2CC[C@@H](O)C2)s1 78947444 SKPLMRADFFQLMQ-MRVPVSSYSA-N 226.301 1.655 0 40 BDAB CC[C@@H](O)c1cnc(N2CCN(C)CC2)c(C)c1 72222562 FGCOYFMHBPSDJF-CYBMUJFWSA-N 249.358 1.585 0 40 BDAB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@](C)(O)CN 72207877 ILMUDZBRIUTWHX-CABZTGNLSA-N 246.351 1.245 0 40 BDAB O=c1[nH]cccc1-c1nc(C2CC2)no1 45893999 PLOOBJOLLNYFSO-UHFFFAOYSA-N 203.201 1.302 0 40 BDAB COC(=O)[C@H](O)[C@H](C)c1ccccc1F 85445728 GYFYJRXNMPBNSZ-GMSGAONNSA-N 212.220 1.463 0 40 BDAB C[C@@H](Nc1ncnc2[nH]ncc12)c1ccccn1 41120991 RIJOZCXQYKGFAT-MRVPVSSYSA-N 240.270 1.921 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)c1ccccn1 48431764 RKMSUBDYABJIGF-LLVKDONJSA-N 234.299 1.580 0 40 BDAB Cc1cccc(-n2cc(C(=O)N(C)C)nn2)c1 89686146 PNSWWBIUIBKJTF-UHFFFAOYSA-N 230.271 1.278 0 40 BDAB O=C1N[C@H](C[C@H]2CNc3ccccc32)CO1 88466277 NWVLTUQWTXGRCE-DTWKUNHWSA-N 218.256 1.694 0 40 BDAB O=C(Nc1ccccc1F)c1cccc[n+]1[O-] 46085433 JOUDIAIXKKDCMU-UHFFFAOYSA-N 232.214 1.711 0 40 BDAB CC1(C)C(=O)Nc2ccc(S(C)(=O)=O)cc21 85392335 SEECFDSMFJQZJJ-UHFFFAOYSA-N 239.296 1.320 0 40 BDAB CNc1c(Cl)ncnc1N1CCCC1 135987824 ATQOBNZLQOJGKR-UHFFFAOYSA-N 212.684 1.772 0 40 BDAB NCc1ccc([C@H]2CCNC(=O)C2)c(F)c1 199775467 NYUAPMKQWIFBOX-VIFPVBQESA-N 222.263 1.278 0 40 BDAB O=C(c1ccon1)N1C[C@H]2CCCC[C@H]2C1 89885157 KDLABIXQMNWXMB-AOOOYVTPSA-N 220.272 1.937 0 40 BDAB Cc1cccc(NC(=O)[C@H](N)C(C)C)n1 83891295 RPPGMUVXFFONCE-SNVBAGLBSA-N 207.277 1.312 0 40 BDAB N[C@@H](CC(=O)O)Cc1ccc(F)cc1F 82534767 UJSFLDYTZWFWMS-MRVPVSSYSA-N 215.199 1.309 0 40 BDAB CN(C)c1cccc(CN2CCCNCC2)c1 96523654 BWPSQNQBQJKIAB-UHFFFAOYSA-N 233.359 1.548 0 40 BDAB CN1CCN(C2CCOCC2)Cc2cccnc21 96069173 UBOJUMRRYJTWSA-UHFFFAOYSA-N 247.342 1.512 0 40 BDAB Cc1ccccc1N1CC[C@H](OCCO)C1 96528363 NWFYJLOCDIGOJB-LBPRGKRZSA-N 221.300 1.583 0 40 BDAB C[C@H]1CCN(C(=O)CC(=N)O)CC1(F)F 336102115 YKGUCSHZBQIRGJ-LURJTMIESA-N 220.219 1.415 0 40 BDAB CN1CCCC[C@]12CCN(C(=O)c1ccco1)C2 96203129 QQALKFDNJNHNIE-CQSZACIVSA-N 248.326 1.980 0 40 BDAB Cc1csc(C(=O)NC2CCOCC2)c1 293647392 HWPOUFLEYIUPLI-UHFFFAOYSA-N 225.313 1.965 0 40 BDAB Clc1nccc(OCC2CCNCC2)n1 95070341 VZZQIDDTZZHSQO-UHFFFAOYSA-N 227.695 1.508 0 40 BDAB O=C(C[C@H]1COC(=O)N1)OCc1ccccc1 90623536 VFXVGUKENCPCBN-JTQLQIEISA-N 235.239 1.228 0 40 BDAB CCn1cc(-c2nc(CN)cs2)cn1 95093929 KENGHXWSOHWLDP-UHFFFAOYSA-N 208.290 1.485 0 40 BDAB Cc1ccnc(N[C@H]2CC[C@H](O)CC2)n1 242648957 RMOOUCPYZNJDEZ-MGCOHNPYSA-N 207.277 1.500 0 40 BDAB Cc1noc(C)c1-c1cn(C2CC2)nn1 656455599 HEEZQEQEZWXHPE-UHFFFAOYSA-N 204.233 1.885 0 40 BDAB CCN(/C=C1\SC(=O)NC1=O)CC 584905793 DPEXICWKDHZGPC-WAYWQWQTSA-N 200.263 1.153 0 40 BDAB Cc1ccc(C(=O)NCCNC2CC2)cc1 54265832 CPVAMFHBQWRWSI-UHFFFAOYSA-N 218.300 1.477 0 40 BDAB C[C@H](N)c1cccc(N2CCCC2=O)c1 57217551 PHDOEZIQADMSJW-VIFPVBQESA-N 204.273 1.833 0 40 BDAB in-vitro O[C@@H]1CCNC[C@H]1Cc1ccc(F)cc1 71511544 SDHWOLCHGIIQEJ-ZYHUDNBSSA-N 209.264 1.339 0 40 BDAB C[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1ccccc1 69435732 QVUATPOPODCMRX-JQWIXIFHSA-N 246.310 1.185 0 40 BDAB Cc1ccc2c(c1)[C@H](NCc1ncnn1C)CC2 96478854 UEXOSJIOBLGXPE-CYBMUJFWSA-N 242.326 1.901 0 40 BDAB COCCNC(=O)c1c(OC)cccc1OC 3100459 ULJJEWKVOFYHHQ-UHFFFAOYSA-N 239.271 1.080 0 40 BDAB O=C(Nc1ccccc1F)c1ccc(O)nn1 527531 GTCOLNMMWWWGMG-UHFFFAOYSA-N 233.202 1.574 0 40 BDAB CCCn1cc(C(=O)N2CCCC2)c(N)n1 1548919415 RUNZTRLZNJQQGH-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CCN(CCN)[C@H]1CC[C@H](N(C)C)CC1 247973567 IAQUTXYNYZIKAY-HAQNSBGRSA-N 213.369 1.140 0 40 BDAB CCCCSC(=O)N[C@@H]1C=CS(=O)(=O)C1 5615225 NYZAVNWYGASYHW-MRVPVSSYSA-N 249.357 1.540 0 40 BDAB Cc1cccc(CN2C[C@@H](CO)CC2=O)c1 11893231 KGCKUANIVKICSO-LBPRGKRZSA-N 219.284 1.336 0 40 BDAB CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC1=O 4026031 ZRLVJNQOEORYIS-IMSYWVGJSA-N 226.320 1.062 0 40 BDAB biogenic CCC(=O)N(C)c1ccccc1C(=O)O 11638240 YOZGYUWJZYROAE-UHFFFAOYSA-N 207.229 1.758 0 40 BDAB in-vitro O=C(NC1CCNCC1)c1ccsc1 37116559 RNNPBUPPSKDVGD-UHFFFAOYSA-N 210.302 1.230 0 40 BDAB in-vitro COc1cc(CC(=O)O)ccc1OC(C)=O 58189 QLJMBAXRCXCSGZ-UHFFFAOYSA-N 224.212 1.248 0 40 BDAB biogenic,in-vitro CC(=O)N[C@H](C)C(=O)NCCCc1ccccc1 26720588 CWGGZDWSRVOEOJ-LLVKDONJSA-N 248.326 1.260 0 40 BDAB O=C(O)Cc1ccc(NC(=O)c2cnco2)cc1 225009172 XLUNZKGXCUMOPX-UHFFFAOYSA-N 246.222 1.554 0 40 BDAB Cc1oncc1CNC(=O)Cc1cccnc1 575607900 FECDTJDWRASMME-UHFFFAOYSA-N 231.255 1.237 0 40 BDAB Cc1ccc(O[C@H]2Cc3ccccc3[C@@H]2N)nn1 585650900 HKVGNPKVGXUFND-JSGCOSHPSA-N 241.294 1.789 0 40 BDAB CC1=CC[C@@H]2C(=O)N(c3cc(C)on3)C(=O)[C@H]2C1 100639176 WCFKYBKMASJUKU-UWVGGRQHSA-N 246.266 1.829 0 40 BDAB NC(=O)c1cccc(CN[C@@H]2CCCC[C@H]2O)c1 52013225 OFVDFTCQTUPUCU-CHWSQXEVSA-N 248.326 1.179 0 40 BDAB Cc1nnc2n1CCN[C@@H]2c1ccc(F)cc1 1857794627 FMIPOGIESXRHTG-LLVKDONJSA-N 232.262 1.418 0 40 BDAB COc1ccc(NC(C)=O)c(C(=O)O)c1 134025 PNPVAHPGYGAYIP-UHFFFAOYSA-N 209.201 1.352 0 40 BDAB CC1CCN(CC(=O)NCc2ccco2)CC1 2659251 WZNKCZMZHOSACA-UHFFFAOYSA-N 236.315 1.628 0 40 BDAB CCC(CC)NC(=O)c1ccc2[nH]nnc2c1 46555044 MCXCBMFGNWVZAA-UHFFFAOYSA-N 232.287 1.876 0 40 BDAB COc1nc2ccccc2nc1N1CC1 1600372 OQVBWLCXCLNBNY-UHFFFAOYSA-N 201.229 1.458 0 40 BDAB C[C@H]1Cc2c(nc3n(c2=O)CCCCC3)O1 1714213 BMXGSPKVISIJSD-QMMMGPOBSA-N 220.272 1.293 0 40 BDAB c1cnc2sc(N3CCNCC3)nc2c1 32918569 VXPIPAWSZNQVBH-UHFFFAOYSA-N 220.301 1.101 0 40 BDAB in-vitro COC(=O)C(C)(C)CNCc1ccc(C)cn1 97081561 AGPTVCQWJQKYIW-UHFFFAOYSA-N 236.315 1.679 0 40 BDAB COC(=O)CN1C(=O)C(C)(C)c2cc(N)ccc21 57341393 DIFWQPCQEHQFCB-UHFFFAOYSA-N 248.282 1.066 0 40 BDAB Cc1nn(C)cc1COc1ccccc1N 12395367 TWPJBNCMUDZMRD-UHFFFAOYSA-N 217.272 1.890 0 40 BDAB CCCNC(=O)c1cccnc1N1CCOCC1 22836731 RGMCUJYOWNSHQB-UHFFFAOYSA-N 249.314 1.058 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1ccn(C)n1 994444 UNSZXBCNMHUJQW-SECBINFHSA-N 207.277 1.435 0 40 BDAB C[C@H]1CN(c2ccc(Cl)cn2)CCN1 52783326 QOECGVDYZAXYTF-QMMMGPOBSA-N 211.696 1.533 0 40 BDAB O=C(O)c1nn(CC(F)F)cc1Cl 20348885 YOELFGBALFGCCR-UHFFFAOYSA-N 210.567 1.500 0 40 BDAB Cn1nnnc1SCC(=O)c1cccs1 3217704 HQSKYVLZCSYBDD-UHFFFAOYSA-N 240.313 1.247 0 40 BDAB N=C(N)NCc1ccc(Cl)cc1Cl 2038254 MIZQCZHCPNSFBI-UHFFFAOYSA-N 218.087 1.976 0 40 BDAB CCN(CC)C(=O)c1ccc(OC)c(N)c1 20155888 ZCHLABVDFQNZED-UHFFFAOYSA-N 222.288 1.759 0 40 BDAB Cn1c(NC(=O)[C@H]2CCCO2)nc2ccccc21 27924191 MNPADIJMBXZDSE-LLVKDONJSA-N 245.282 1.691 0 40 BDAB Cc1ccc(N2C(=O)CNC2=S)cc1C 3440549 CPMZEDQLNSSSMZ-UHFFFAOYSA-N 220.297 1.525 0 40 BDAB in-vitro CCc1cccc(NC(=O)[C@H](C)NC(C)=O)c1 13011526 GVWXJWUHBSXPBW-VIFPVBQESA-N 234.299 1.712 0 40 BDAB COc1ccc(CN(C)C[C@H](C)O)cc1OC 49829770 PHHSEESNIQJKRO-JTQLQIEISA-N 239.315 1.516 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2cc[nH]n2)c1 69512857 DCDJUANTMBJFLG-SNVBAGLBSA-N 219.292 1.093 0 40 BDAB Oc1c2c(nn1-c1ccccc1)NCCC2 110751777 XAUZWLHHWHGJKN-UHFFFAOYSA-N 215.256 1.936 0 40 BDAB Nc1ncc2c(n1)CC[C@H](C(F)(F)F)C2 82862672 URBPOTZHKLPAEG-LURJTMIESA-N 217.194 1.726 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)C[C@@H](C)N)cc1 68576925 QOXXAOXFOLCNBY-SECBINFHSA-N 213.302 1.116 0 40 BDAB in-vitro c1nnc(NCc2ccc3c(c2)OCCO3)s1 83380853 VAVTYLSZYGVMFC-UHFFFAOYSA-N 249.295 1.921 0 40 BDAB CNC(=O)NCCc1nc(C(C)(C)C)cs1 84284711 JPOFCUPMZZBQFR-UHFFFAOYSA-N 241.360 1.912 0 40 BDAB CN(C)Cc1nc2cc(N)ccc2n1C 19894627 WIBLUIOQXMXHQA-UHFFFAOYSA-N 204.277 1.217 0 40 BDAB CC(C)CCc1noc(Cn2ccnc2)n1 72558628 RWWDNYARAOJBAT-UHFFFAOYSA-N 220.276 1.903 0 40 BDAB COc1cc(CNCc2ccnn2C)ccc1O 20352619 YQVHVURYFBVBJP-UHFFFAOYSA-N 247.298 1.424 0 40 BDAB C[C@H]1[C@H](C)S(=O)(=O)CCN1CC1CCC1 89920003 WFQHYLPWIRZCQN-UWVGGRQHSA-N 231.361 1.294 0 40 BDAB Cc1n[nH]c2nc(-c3ccc(F)cc3)nn12 408822502 MUUBCTYWNDJFQE-UHFFFAOYSA-N 217.207 1.567 0 40 BDAB Cc1nnc(NC(=O)[C@H](C)c2ccccc2)n1C 122155852 YWYRBHFXODDGEQ-SECBINFHSA-N 244.298 1.866 0 40 BDAB O=C1C[C@H](c2ccccc2F)n2ncnc2N1 38199769 RWTAEERIOKZVIY-SECBINFHSA-N 232.218 1.349 0 40 BDAB COCCN1C(=O)CCc2cc(N)ccc21 35322740 LVZQWRHTFIVLMM-UHFFFAOYSA-N 220.272 1.194 0 40 BDAB CNC(=O)c1cnn(Cc2ccccc2)c1 32747772 WQOYWWSNVKDDIV-UHFFFAOYSA-N 215.256 1.291 0 40 BDAB COC(=O)c1ccc2[nH]c(C)c(C)c(=O)c2c1 36047639 PTNNCHJNEFYZKA-UHFFFAOYSA-N 231.251 1.932 0 40 BDAB O=C(CN1CCCCCC1=O)N1CCCC1 33019271 QMMUUOBRIJYXOE-UHFFFAOYSA-N 224.304 1.011 0 40 BDAB CC[C@H]1CCCCN1C(=O)CN1CCCC1=O 32726866 XRAQCUYNCMSWNF-NSHDSACASA-N 238.331 1.400 0 40 BDAB CCN(CC)c1ccc(NC(C)=O)cn1 20360188 DULHMWUJMXSHIE-UHFFFAOYSA-N 207.277 1.886 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@H]1CCCNC1 37083412 HSZUFHVLTQMLAL-NWDGAFQWSA-N 224.348 1.777 0 40 BDAB NCc1cccnc1Oc1cccnc1 36904242 QEBKVFXFXHZTQL-UHFFFAOYSA-N 201.229 1.728 0 40 BDAB CCc1ccccc1NC(=O)c1cn(C)nn1 38489157 IVSKHSSSBKOXGZ-UHFFFAOYSA-N 230.271 1.630 0 40 BDAB O=C(CO)c1cccc(C(F)(F)F)c1 79128962 LJLFQLFCHHISAA-UHFFFAOYSA-N 204.147 1.880 0 40 BDAB COC(=O)[C@@]1(N)C[C@@H]1c1c[nH]c2ccccc12 218160130 ZPFJLVMSVXBDKW-ZWNOBZJWSA-N 230.267 1.526 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)C[C@@H]1CCCCN1 40448424 SBGGYLSKSFJIQO-VHSXEESVSA-N 228.336 1.188 0 40 BDAB CCCc1ccc(C[C@@H](N)C(=O)O)cc1 44283756 YQBMSPAZAPXDGB-LLVKDONJSA-N 207.273 1.594 0 40 BDAB COc1ccc(CCN[C@H]2CCCNC2)cc1 43323984 OPGHXKVZVJJUIO-ZDUSSCGKSA-N 234.343 1.579 0 40 BDAB CCOCc1nc(C)c(C(=O)O)s1 84062580 VUYNDEPBNKPVLF-UHFFFAOYSA-N 201.247 1.686 0 40 BDAB in-vitro O=C(NCC1(CO)CC1)c1ccccc1Cl 49461743 PSNIXNGPXQHKFS-UHFFFAOYSA-N 239.702 1.842 0 40 BDAB Fc1ccc(-n2cnnc2[C@@H]2CCCNC2)cc1 82552805 QZKOXNHSSOVKAP-SNVBAGLBSA-N 246.289 1.873 0 40 BDAB Cc1onc(C(=O)O)c1C(=O)c1cccnc1 224967524 AYRKNGIHNZXQSM-UHFFFAOYSA-N 232.195 1.307 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2N)n[nH]1 85385719 ICITUTPASHDOKS-UHFFFAOYSA-N 232.243 1.231 0 40 BDAB COc1c(F)cc([C@@H](C)NN)cc1F 199536161 AKLFJUATDGIZNA-RXMQYKEDSA-N 202.204 1.498 0 40 BDAB C[C@H](NC(C)(C)C(=O)N(C)C)c1ccccn1 96494819 DQPZQAACSOEEQG-JTQLQIEISA-N 235.331 1.599 0 40 BDAB CC(C)c1ccc(CN)c(N2CCC[C@H](O)C2)n1 242498629 HKPDJRFKDDUFMO-LBPRGKRZSA-N 249.358 1.625 0 40 BDAB CCn1ncc(C)c1CNCc1cnn(C)c1C 256054768 XQZLPFNMBSPTKO-UHFFFAOYSA-N 247.346 1.543 0 40 BDAB Cc1cc(NCc2ccnn2C)n(C)n1 256049608 AQKVPWASJIOPDK-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB Cc1cnc(CNC(=O)c2cc(C3CC3)no2)o1 281915936 JBKUMAJHFWKNLI-UHFFFAOYSA-N 247.254 1.778 0 40 BDAB CO[C@H]1CN(C(=O)C(C)C)Cc2cccn2C1 575405282 REQKTCHQWXYJIJ-GFCCVEGCSA-N 236.315 1.501 0 40 BDAB CC(=O)NC[C@@H](c1ccco1)n1cccn1 575605227 OPCPBJJSEVXBLR-JTQLQIEISA-N 219.244 1.202 0 40 BDAB CC(=O)N1CC[C@@](O)(COc2cccc(C)c2)C1 585269068 JLBNJBBRDZKUBZ-AWEZNQCLSA-N 249.310 1.357 0 40 BDAB Cn1cncc1-c1cccc2c1OCCO2 844234005 LITUBFPCIYSKAU-UHFFFAOYSA-N 216.240 1.858 0 40 BDAB O=c1[nH]n2ccccc2c1Br 63539558 UVTOQVBDNLWPLP-UHFFFAOYSA-N 213.034 1.390 0 40 BDAB in-vitro C[C@@H](Oc1ccnc(N)n1)C(F)(F)F 87849055 RUWCMMVAWOTMJB-SCSAIBSYSA-N 207.155 1.388 0 40 BDAB O=Cc1ccc2c(c1)C1(CC2)OCCO1 95635393 OFSSZQKGBNZZAD-UHFFFAOYSA-N 204.225 1.645 0 40 BDAB in-vitro O=S(=O)(NC[C@H]1CCCO1)c1ccccc1 29398 CSUPLJBSDPBIIQ-SNVBAGLBSA-N 241.312 1.144 0 40 BDAB OCCO[C@@H]1CCCN(c2ncccc2F)C1 84486869 HXSGFSVGPGXHTN-SNVBAGLBSA-N 240.278 1.198 0 40 BDAB FC(F)(F)C1CCN(CCn2cncn2)CC1 75996471 YRUCQLGLSOSOCL-UHFFFAOYSA-N 248.252 1.552 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)C2(CNC2)C1 606301466 DJZCKCRECJQVKX-VIFPVBQESA-N 244.310 1.555 0 40 BDAB CCOc1cc(C=O)ccc1OCCOC 9237656 RCABLUFUFGYEAI-UHFFFAOYSA-N 224.256 1.923 0 40 BDAB CN(C)CCOC(=O)c1ccccc1C(=O)O 5248075 BDSIGVLKFSPWRG-UHFFFAOYSA-N 237.255 1.103 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccncc1 17888997 YJRRAUYBGKRWRK-QCMRWSPLSA-N 240.262 1.393 0 40 BDAB CNc1c(C(=O)OC)ccnc1C(F)(F)F 167688662 BMDGGDVEMRSWSO-UHFFFAOYSA-N 234.177 1.929 0 40 BDAB CCCNC(=O)c1cc(C(C)=O)cn1C 12972262 JFXGHLRRTPVJPT-UHFFFAOYSA-N 208.261 1.368 0 40 BDAB C[C@@H](NC(=O)c1ccccn1)c1cnn(C)c1 27919612 DBPVBJMVFCJLIK-SECBINFHSA-N 230.271 1.306 0 40 BDAB CN(c1ccc(F)cn1)[C@@H]1COC[C@@H]1F 585297530 GDOMTEZOGONIND-DTWKUNHWSA-N 214.215 1.394 0 40 BDAB C[C@H](CC(=O)O)CC(=O)N1C[C@@H](C)C[C@H](C)C1 100978574 RBXBZCVQGXQQDT-DCAQKATOSA-N 241.331 1.992 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](C1)N2 100007938 PSDAEKDIOQXLLC-RKDXNWHRSA-N 212.293 1.358 0 40 BDAB Cc1nn2c(Nc3ccccc3)nnc2nc1O 40216539 GDNIPTDWROQATQ-UHFFFAOYSA-N 242.242 1.277 0 40 BDAB O=C(NC1CCCCC1)N[C@@H]1CCCC[C@H]1O 52003248 COBUPCITNIOADZ-VXGBXAGGSA-N 240.347 1.922 0 40 BDAB CC(C)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 129837 LKHIMICNMRXHFN-RKDXNWHRSA-N 213.277 1.402 0 40 BDAB CCCCNC(=O)c1n[nH]c(=O)c2ccccc12 2635223 KFEJCNDVUKTVKA-UHFFFAOYSA-N 245.282 1.453 0 40 BDAB CO[C@H]1SCCn2c1nc1ccccc1c2=O 1615955 AZVHGIUTLRZVSE-LBPRGKRZSA-N 248.307 1.788 0 40 BDAB CC(=O)Nc1ccc(Cl)cc1C(N)=O 1677585 XWUDUXQCNBBGQM-UHFFFAOYSA-N 212.636 1.397 0 40 BDAB O=c1[nH]cnc2ccc(OC(F)(F)F)cc12 2151607 MJTCNNMXXXMEFL-UHFFFAOYSA-N 230.145 1.822 0 40 BDAB Cc1nnc(CNC(=O)CCc2ccccc2)o1 41133910 MJSVLXNLNDYUOT-UHFFFAOYSA-N 245.282 1.627 0 40 BDAB CC(C)N(C[C@@H](O)CO)C1CCCCC1 2651849 FAHMNDTXNHJQNT-GFCCVEGCSA-N 215.337 1.383 0 40 BDAB CCn1nc(C)c2ncnc(NC3CC3)c21 57280058 KYARGSOMTYKHPE-UHFFFAOYSA-N 217.276 1.729 0 40 BDAB CC[C@]1(Br)C(=O)NN=C1C 59366654 RNTRKOYVENUYDM-ZCFIWIBFSA-N 205.055 1.036 0 40 BDAB O=C(NCCN1CCCCC1)c1ccncc1 3024957 ACFXHPDMPYSHFO-UHFFFAOYSA-N 233.315 1.297 0 40 BDAB COC[C@@H](C)NC(=O)CN1CCCC[C@@H]1C 105676387 VQIYFJOAKKHWII-MNOVXSKESA-N 228.336 1.012 0 40 BDAB CC(=O)C(Sc1nc(C)cc(C)n1)C(C)=O 103408528 KMQRIFGDLNMBJJ-UHFFFAOYSA-N 238.312 1.732 0 40 BDAB CC1(C)CN(C(=O)CC[C@@H]2CCCO2)CCO1 78721441 NTMLPDPQXYVXFO-NSHDSACASA-N 241.331 1.583 0 40 BDAB O=C(Nc1cn[nH]c1)c1cc(F)cc(F)c1 35237399 KXECYHSNGOBURK-UHFFFAOYSA-N 223.182 1.940 0 40 BDAB COc1ccc(NC(=S)N(C)N)cc1 3246043 BKGNAIIOSARYMX-UHFFFAOYSA-N 211.290 1.198 0 40 BDAB Cc1cc(Cn2nc(-c3ccco3)oc2=O)no1 57890224 ZIQHNIDVNHCAAT-UHFFFAOYSA-N 247.210 1.441 0 40 BDAB CCOC(=O)c1cn2c(C)cc(C)nc2n1 107876532 FNPSJGHPQNUUPI-UHFFFAOYSA-N 219.244 1.523 0 40 BDAB O=C(O)COc1ccnc2ccccc12 118060157 GSSWQWTVYDDKER-UHFFFAOYSA-N 203.197 1.698 0 40 BDAB CC(C)(C)C(=O)Cn1nc2c(cc1=O)CCCC2 58393778 POXKDCYROZTRGW-UHFFFAOYSA-N 248.326 1.737 0 40 BDAB COCC(=O)OCC(=O)Nc1ccc(C)cc1 3320643 STEBPEBNCLTIAQ-UHFFFAOYSA-N 237.255 1.123 0 40 BDAB C=CC(=O)N(C)C[C@@H]1COc2ccccc2O1 36334790 CVFDTFUFJUOLIS-SNVBAGLBSA-N 233.267 1.471 0 40 BDAB Cc1ccc(C(=O)NC[C@H](C)O)c(C)c1 12926174 VKBGLVXBIFXWBX-JTQLQIEISA-N 207.273 1.414 0 40 BDAB CC(C)[C@H]1NC(=O)N(Cc2ccccc2)C1=O 12985013 SWYYFUPNORDTGL-LLVKDONJSA-N 232.283 1.763 0 40 BDAB CC1(C(=O)O)CCN(C(=O)C2CCCC2)CC1 62842042 BUQVBMMQVMFWTB-UHFFFAOYSA-N 239.315 1.890 0 40 BDAB CC(C)(C)c1n[nH]cc1CNC[C@@H]1CCOC1 49021364 PKEBKGSOGNRIQT-JTQLQIEISA-N 237.347 1.833 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@]2(C[C@@H]2N)C1 76675068 UBFVBBDUCZLJAJ-CABZTGNLSA-N 226.320 1.735 0 40 BDAB CN(C)S(=O)(=O)N(C)C1CCCCCC1 65576068 IYEPONNCRZLGIG-UHFFFAOYSA-N 234.365 1.447 0 40 BDAB C[C@@H]1CCN(S(C)(=O)=O)[C@H]2CCCC[C@@H]21 65553643 MGXCXOSKJRYCHI-MXWKQRLJSA-N 231.361 1.847 0 40 BDAB CCN(CC(=O)NC(C)(C)C)c1ncccn1 67948976 QSDGXCPBRBGRJK-UHFFFAOYSA-N 236.319 1.218 0 40 BDAB Nc1ccc(O)cc1C(=O)NCc1ccccc1 68593767 GJDITJFVEVGBSW-UHFFFAOYSA-N 242.278 1.904 0 40 BDAB CN1CCOC[C@H]1C(=O)OC1CCCCCC1 96004164 FXTPXSLCJSAYQO-LBPRGKRZSA-N 241.331 1.583 0 40 BDAB C[C@H](N)c1nc(COc2ccccc2)no1 19786430 LBBDBBPFQLJCLK-QMMMGPOBSA-N 219.244 1.668 0 40 BDAB in-vitro Cc1nn(C)cc1[C@@H](C)NC(=O)C1CC1 16957991 BISSIGPQNSAHAI-SSDOTTSWSA-N 207.277 1.316 0 40 BDAB Cc1cnn(C[C@H](C)NCc2cscn2)c1 69490226 UJSAPYPKLFRWCL-JTQLQIEISA-N 236.344 1.826 0 40 BDAB C[C@H](c1c(F)cccc1F)N1CCNC(=O)C1 71949315 GFMUHZDBYWALKD-MRVPVSSYSA-N 240.253 1.458 0 40 BDAB CCN(C)C[C@H]1CCN(C(=O)NC(C)C)C1 72309525 CPBZWPCAADTGCA-LLVKDONJSA-N 227.352 1.378 0 40 BDAB CCOC(=O)c1cncnc1N1CCCC1 94986157 UUVBRJKIDLZYHU-UHFFFAOYSA-N 221.260 1.254 0 40 BDAB Cc1ccc(NCCCO)c(C(=O)N(C)C)c1 95411996 CLUXKTZLIIIBBX-UHFFFAOYSA-N 236.315 1.491 0 40 BDAB N[C@@H]1CCC[C@H]1C(=O)N(CC1CC1)CC1CC1 85375931 OMROCZVTPZWVMR-CHWSQXEVSA-N 236.359 1.762 0 40 BDAB COc1ccc2c(c1)C[C@@H](CCCO)C(=O)N2 64874348 OEWAHPAISGTSEV-SECBINFHSA-N 235.283 1.579 0 40 BDAB CC(=O)c1cn(CC(N)=O)c2ccccc12 555219 RPJVBEMJTHHQFC-UHFFFAOYSA-N 216.240 1.329 0 40 BDAB in-vitro Clc1snnc1CN1CCSCC1 36303016 HNWIDNLITSRHJQ-UHFFFAOYSA-N 235.765 1.740 0 40 BDAB CC[C@@H]1NCCC[C@]12CCC(=O)N2CCOC 306128659 HHRCGDMPEFKUFH-AAEUAGOBSA-N 240.347 1.156 0 40 BDAB COc1cccc(OC)c1[C@@H]1CCCN1C=O 72221407 MIGMQOMKWOLOJZ-JTQLQIEISA-N 235.283 1.997 0 40 BDAB NC12CC(I)(C1)C2 36420738 GJUCHOLQAFOHFL-UHFFFAOYSA-N 209.030 1.055 0 40 BDAB CC[C@H](C)[C@@H](N)C(=O)N1CCC[C@H](C)C1 34689304 QYFKHMNKZMJIHM-GARJFASQSA-N 212.337 1.618 0 40 BDAB CC(C)N1CCN(C(=O)C2CCCC2)CC1 32770107 KNFCYBGCUGZPPQ-UHFFFAOYSA-N 224.348 1.729 0 40 BDAB CO[C@@H]1CCN2[C@@H]3C=CC4=CC(=O)O[C@]4(C3)[C@H]2C1 31539608 YKLWRYOORWTCQQ-BYNQJWBRSA-N 247.294 1.030 0 40 BDAB Cc1nc(N2CCCCC2)ccc1CCO 72224559 PIVHKPDEMGGHTQ-UHFFFAOYSA-N 220.316 1.915 0 40 BDAB Cc1ccc(C)c(C[C@H](N)CC(=O)O)c1 74477475 KBORDPUZPVPSMS-NSHDSACASA-N 207.273 1.648 0 40 BDAB CC[C@@H](c1ccccc1)N(C)C(=O)CN 79421164 LMHWPXZDSIUHDR-NSHDSACASA-N 206.289 1.555 0 40 BDAB O=C(O)CCn1sc(Cl)cc1=O 72226718 LNAUVBHENGCLAS-UHFFFAOYSA-N 207.638 1.038 0 40 BDAB COC(=O)[C@@H](C)CC1CCC(O)CC1 217776895 NTOUBVBXUIASPB-IDKOKCKLSA-N 200.278 1.737 0 40 BDAB CCCNc1ccncc1S(=O)(=O)O 72210678 ULBYHRQTBCGYAW-UHFFFAOYSA-N 216.262 1.150 0 40 BDAB CCN(CC)S(=O)(=O)c1cnn(C(C)C)c1 72239211 TUIVBNMIJHXOGQ-UHFFFAOYSA-N 245.348 1.495 0 40 BDAB CC[C@H]1CCCCN1C(=O)c1nn(C)cc1N 87863226 SZOGEUGFGVTHIX-VIFPVBQESA-N 236.319 1.407 0 40 BDAB Nc1cc(C(=O)Nc2ccc(F)cc2F)[nH]n1 80634614 QRBRYIPTOJFCIG-UHFFFAOYSA-N 238.197 1.522 0 40 BDAB Cn1cc(CNC(=O)OC(C)(C)C)c(N)n1 84252930 AOJKMJYMNLUUTA-UHFFFAOYSA-N 226.280 1.027 0 40 BDAB COc1ccc(S(C)(=O)=O)cc1C 44676244 ZMWKIPKTQFESOK-UHFFFAOYSA-N 200.259 1.407 0 40 BDAB CC1CCN(CCCNC(=O)C2CC2)CC1 61553776 LBHGRYATBNQAOC-UHFFFAOYSA-N 224.348 1.635 0 40 BDAB COC(=O)Cc1ccnc2ncccc12 228943784 QVQLUYQREHULIM-UHFFFAOYSA-N 202.213 1.345 0 40 BDAB CCCC[C@H](COC)NC(=O)c1cnn(C)c1 96412767 SJSOXEDLBXDDNM-LLVKDONJSA-N 239.319 1.355 0 40 BDAB C1CCN2CCC[C@H](CN3CCNCC3)[C@@H]2C1 98063900 QROOVRUKCMDFKC-KGLIPLIRSA-N 237.391 1.156 0 40 BDAB O=C(O)/C=C\c1cnn(-c2ccccc2)n1 90685194 SWDBQUZCLPBXSD-SREVYHEPSA-N 215.212 1.365 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2CN)C1 95742849 LWGUJVHTMSGIMN-SKDRFNHKSA-N 226.320 1.592 0 40 BDAB Cc1cc(-c2ccc(C[C@@H]3CCNC3)cn2)[nH]n1 257308251 TWAWJJSTZOFCLN-LBPRGKRZSA-N 242.326 1.932 0 40 BDAB O[C@H]1CCN(Cc2ccncc2)C[C@@]12CCCO2 257218567 DDPAJDRDUDFUBM-KBPBESRZSA-N 248.326 1.197 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](C1)N2 100007937 PSDAEKDIOQXLLC-IUCAKERBSA-N 212.293 1.358 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H]1C[C@H]2O 575440760 BBXOJMCOYNYIDF-SGIHWFKDSA-N 227.304 1.671 0 40 BDAB CCO[C@H]1CSC2(C1)CN(C(=O)C(C)C)C2 575403407 JYIVJGTZONZSLM-SNVBAGLBSA-N 243.372 1.765 0 40 BDAB CN1C(=O)CC[C@]12CCCN(CC1CC1)CC2 585100530 MMINCPIHVJDQAC-AWEZNQCLSA-N 236.359 1.873 0 40 BDAB O=C(Nc1cccc(F)c1)c1ncccn1 56906712 XJTOQIUBIGHILZ-UHFFFAOYSA-N 217.203 1.868 0 40 BDAB COCc1cncc(Br)c1 59682412 CMBXJVRGUSEWNE-UHFFFAOYSA-N 202.051 1.991 0 40 BDAB in-vitro CCCc1nnnn1Cc1ccc(C(=O)O)cc1 62468975 ZNRSWEAOWAWTIT-UHFFFAOYSA-N 246.270 1.372 0 40 BDAB CN1CCN(c2ccc(C(C)(C)C)nn2)CC1 888106999 LGKFBMPKQOMEHL-UHFFFAOYSA-N 234.347 1.526 0 40 BDAB CCc1ccccc1NC(=O)c1cn[nH]n1 88342106 ZMFMGCOZXUHTLP-UHFFFAOYSA-N 216.244 1.619 0 40 BDAB C[C@H](C(=O)O)N1CCO[C@@H](c2ccsc2)C1 237445002 STMDXYAYYIHUCH-PSASIEDQSA-N 241.312 1.595 0 40 BDAB C[C@H](O)[C@H]1CCCN(C[C@@H]2CCOC2)C1 96485273 JEVHLBXGBCKQKP-SRVKXCTJSA-N 213.321 1.116 0 40 BDAB CCOC(=O)[C@@]1(CCOC)CCCCC1=O 1767999 XNNORMINXYEDLF-GFCCVEGCSA-N 228.288 1.716 0 40 BDAB COC(=O)C[C@@H](C(C)=O)c1ccccc1 34451583 GIZVJCPKRJXIOQ-NSHDSACASA-N 206.241 1.922 0 40 BDAB Oc1ccc[n+]2c1sc1ncccc12 11535693 DWENPELFTHYUGF-UHFFFAOYSA-O 203.246 1.741 0 40 BDAB O=c1[nH]cnc2c1ncn2-c1ccccc1 17285814 HXOKFCNYKJYTEM-UHFFFAOYSA-N 212.212 1.109 0 40 BDAB CC[C@@H]1N[C@H]1CCOC(=O)c1ccccc1 169804300 XNQACXQKUXBMHZ-RYUDHWBXSA-N 219.284 1.984 0 40 BDAB C[C@H](O)CCN(C)C(=O)OC(C)(C)C 158554994 IQNIPVYHSAMVTP-QMMMGPOBSA-N 203.282 1.624 0 40 BDAB CS(=O)(=O)c1cccc(Cl)c1CN 157743290 XTWFHYBKSYWZLA-UHFFFAOYSA-N 219.693 1.202 0 40 BDAB C[C@@H]1CN(c2ncnc3c2ccn3C)C[C@@H](C)O1 1889077249 UVEBRIAJCBLNAY-NXEZZACHSA-N 246.314 1.582 0 40 BDAB CCOC(=O)c1cc(-c2ccccn2)on1 14988262 MKGNEKMFBYWYEH-UHFFFAOYSA-N 218.212 1.913 0 40 BDAB CC(C)(C)OC(=O)Nc1cccnc1C(N)=O 1857775710 HHGXZPBSASQINT-UHFFFAOYSA-N 237.259 1.528 0 40 BDAB CCc1nnc(CN2CCC(C)CC2)o1 54115069 HZGQXPCRIMEAOJ-UHFFFAOYSA-N 209.293 1.864 0 40 BDAB NC(=O)[C@]12CCC[C@H]1CN(Cc1ccccc1)C2 899942343 GOTGZRRKJNIMAS-ZFWWWQNUSA-N 244.338 1.774 0 40 BDAB C[C@@H](Oc1ccc2nccn2n1)C1CC1 585652321 XHUCZWAIFLZIPH-MRVPVSSYSA-N 203.245 1.907 0 40 BDAB Cc1csc(O[C@H]2COC[C@H]2N(C)C)n1 585652497 OGLGFHXXOYFAJE-BDAKNGLRSA-N 228.317 1.159 0 40 BDAB CN1CCC[C@@H](COc2nccs2)C1 585650830 GCKHVAMXYNSURN-SECBINFHSA-N 212.318 1.864 0 40 BDAB O=C([C@H]1COc2ccccc2O1)N1CCC1 15593775 ZAFQHGVLHVOCPL-LLVKDONJSA-N 219.240 1.059 0 40 BDAB NC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 306049 ROUKPZSUUWKICD-UHFFFAOYSA-N 232.161 1.286 0 40 BDAB CON(C)C(=O)Cc1cnn(-c2ccccc2)c1 40488606 WLMJFAADIWBWND-UHFFFAOYSA-N 245.282 1.435 0 40 BDAB Nc1nn(-c2ncccn2)cc1Br 40517108 ZZUWREGROFVVEI-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB in-vitro CC(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1 186735 FQPOIQSYWSMMRP-UFBFGSQYSA-N 221.256 1.351 0 40 BDAB O=[N+]([O-])Nc1cc(Cl)nc(Cl)c1 1722625 QFHVOEQUMGNHPU-UHFFFAOYSA-N 208.004 1.992 0 40 BDAB in-vitro O=C(Nc1nnc(S)s1)c1ccncc1 6537056 NSRDEMOBHKBIFA-UHFFFAOYSA-N 238.297 1.474 0 40 BDAB COC(=O)c1ccc2c(c1)N[C@@H](C)CO2 21925357 SXCSEBGBTXPJHU-ZETCQYMHSA-N 207.229 1.666 0 40 BDAB CCN(CC)CC(=O)Nc1ccc(C)c(N)c1 8703612 WLRIWCQOZKJWKP-UHFFFAOYSA-N 235.331 1.858 0 40 BDAB Cc1cccc(OCC(=O)N2CCC(N)CC2)c1 33435122 MZNWZTIHLMVATA-UHFFFAOYSA-N 248.326 1.324 0 40 BDAB CCCNC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100265919 TVCXVUDKLSSREJ-STQMWFEESA-N 239.315 1.635 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(F)cc2)CCO1 37489269 LUXQRVKOGUVBRW-VIFPVBQESA-N 223.247 1.687 0 40 BDAB Cc1ccc(CN(C)C(=O)c2ccc(O)nn2)o1 22621567 XWHZPIZRUOLOIX-UHFFFAOYSA-N 247.254 1.356 0 40 BDAB CC(C)NC(=O)C(=O)NCCCc1ccccc1 9994553 NAUKFHWGHMJOIO-UHFFFAOYSA-N 248.326 1.260 0 40 BDAB CCC[C@@](C)(O)c1cc(C(=O)OCC)no1 12419273 VSERZUANHNOIPV-LLVKDONJSA-N 227.260 1.859 0 40 BDAB Cc1noc(C)c1C(=O)N[C@H](C)Cn1ccnc1 42513771 CNDKGVBIYGELGM-MRVPVSSYSA-N 248.286 1.306 0 40 BDAB c1ccc(OCCOC[C@@H]2CCNC2)cc1 42771585 IOOPBHSXPALJNZ-GFCCVEGCSA-N 221.300 1.692 0 40 BDAB COc1nc(-c2ccccc2)nnc1C(=O)O 1394517 KRNUDERMQMFYDE-UHFFFAOYSA-N 231.211 1.245 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)C(C)C)C1 35176114 STWNIYRLGOPZJH-SNVBAGLBSA-N 227.304 1.444 0 40 BDAB OC[C@@H]1CCCN(c2cnc3ccccc3n2)C1 26134972 BRDKBSLQUHRFCQ-LLVKDONJSA-N 243.310 1.839 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1cccc(Cl)c1 62713062 OODBVUKYDALPOP-PSASIEDQSA-N 211.648 1.609 0 40 BDAB NC(=O)c1ccc(N)cc1N1CCCCC1 62152184 YHVNKWZYHFSVAU-UHFFFAOYSA-N 219.288 1.358 0 40 BDAB in-vitro O=C(C[C@H]1CCCCN1)N1CCCCC1 20597502 GSOGXYPXTCZJKD-LLVKDONJSA-N 210.321 1.531 0 40 BDAB COCCNC(=O)Nc1cccc(C(C)=O)c1 36179455 OTARLKGXUOEDQV-UHFFFAOYSA-N 236.271 1.657 0 40 BDAB CC(C)C(=O)N1CCNC[C@H]1c1ccccc1 62615433 FXQBXYJXSIJDGO-ZDUSSCGKSA-N 232.327 1.816 0 40 BDAB CC[C@@H]1CCCCN1CC(=O)N1CCOCC1 58874224 SQBSGIBONFQUHG-GFCCVEGCSA-N 240.347 1.110 0 40 BDAB O=C(NCCF)c1ccc([C@H]2CCCN2)s1 23337853 BAFAHBQGSWRWLA-MRVPVSSYSA-N 242.319 1.872 0 40 BDAB Cn1cc(COc2ccc(O)cc2)cn1 36896694 SSMIWDNWERIOBC-UHFFFAOYSA-N 204.229 1.705 0 40 BDAB in-vitro COc1ccc(CC2=NCCN2)cc1OC 3647680 VVEPDEYYAPYVLS-UHFFFAOYSA-N 220.272 1.248 0 40 BDAB Cc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)n1 62912758 GXOXPFDWDWEGIQ-ZDUSSCGKSA-N 248.282 1.327 0 40 BDAB Nc1ccccc1C(=O)NCC(F)(F)F 3888880 JSMHDOKRNGWLSV-UHFFFAOYSA-N 218.178 1.561 0 40 BDAB in-vitro C[C@H](C(=O)N1CCSCC1)n1cccn1 49213810 BGOCIISAGCYINP-SECBINFHSA-N 225.317 1.020 0 40 BDAB Sc1nnc(-c2cccnc2)n1C1CC1 4206820 BSSUFTAITZXBCO-UHFFFAOYSA-N 218.285 1.964 0 40 BDAB in-vitro O=C1[C@@H]2CSCN2C(=O)N1c1ccccc1 4698520 MFNUOEMBZCQPGE-VIFPVBQESA-N 234.280 1.528 0 40 BDAB CN(C)C(=O)CSc1nnc(S)s1 5557549 WLHIHQYAIRQWIM-UHFFFAOYSA-N 235.359 1.007 0 40 BDAB CCCCCCNC(=O)[C@H](C)NC(C)=O 66237041 OUGXEJRQUPYSFH-VIFPVBQESA-N 214.309 1.208 0 40 BDAB Cc1cc(C(=O)Nc2cc(C)on2)on1 6738051 KRRDWMKROLRSEO-UHFFFAOYSA-N 207.189 1.532 0 40 BDAB C[C@H](c1ccccn1)N1CCCC2(C1)OCCO2 90562157 QWZQECYWTYKREE-GFCCVEGCSA-N 248.326 1.982 0 40 BDAB O=C(NC[C@H]1CCCCN1)c1cccc(O)c1 19386471 MGMBCHOUXNLNOD-LLVKDONJSA-N 234.299 1.264 0 40 BDAB in-vitro COCCCCNC(=O)Nc1cccc(C)n1 96013071 NCONACYCIWUTDX-UHFFFAOYSA-N 237.303 1.938 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)n1 71405204 KILAQXYMBWIHCP-VHSXEESVSA-N 248.282 1.829 0 40 BDAB O=c1c2c([nH]c3ccccc13)CCNC2 72221261 NUUBNNNBFLEJOG-UHFFFAOYSA-N 200.241 1.174 0 40 BDAB CN[C@@H]1OC(=O)c2c1ccc(OC)c2OC 20227194 OCGGZMUMXWYIEM-SNVBAGLBSA-N 223.228 1.092 0 40 BDAB Cn1cnnc1NC(=O)CCc1ccccc1 97143499 LKCDBYGKNSYILF-UHFFFAOYSA-N 230.271 1.386 0 40 BDAB CCNC(=O)NCCOC(=O)CCC(C)C 71898389 OTURAXSDNGLWGY-UHFFFAOYSA-N 230.308 1.285 0 40 BDAB CS(=O)(=O)CCSCCc1ccccn1 71884096 NKQMACFAMIEMTH-UHFFFAOYSA-N 245.369 1.402 0 40 BDAB CNC(=O)c1cccc(OCCCCOC)c1 83882347 KMYRVFBMECBSFS-UHFFFAOYSA-N 237.299 1.852 0 40 BDAB COC(=O)[C@H](c1ccccc1)C1CCNCC1 84038554 NFIATDZFANUFSD-CYBMUJFWSA-N 233.311 1.943 0 40 BDAB C[C@H](CO)CSc1ncnc2[nH]ncc12 84640271 WUQIVGGPVZYLEN-ZCFIWIBFSA-N 224.289 1.073 0 40 BDAB c1ccc(N[C@@H]2CO[C@]3(CCNC3)C2)cc1 306123343 AKOZROPGJXWSAW-QWHCGFSZSA-N 218.300 1.620 0 40 BDAB CN(C)CCNS(=O)(=O)CC1CCCCC1 89314343 GSTCTIJVANGCPO-UHFFFAOYSA-N 248.392 1.048 0 40 BDAB C[C@@H]1COCCN1c1nc(C2CC2)ns1 89941379 HZCBNLSMGVSKFP-SSDOTTSWSA-N 225.317 1.641 0 40 BDAB Cc1nnsc1-c1nnc2n1CCCC2 27526833 DOZHJFSQTZTTAK-UHFFFAOYSA-N 221.289 1.441 0 40 BDAB CCc1nnc(SCc2nonc2C)n1C 36612057 YZRNZMLALVVRPM-UHFFFAOYSA-N 239.304 1.361 0 40 BDAB CN(C)[C@](C)(C(=O)O)c1ccc(F)c(F)c1 37357714 HWTXKPNKGZMTDL-NSHDSACASA-N 229.226 1.826 0 40 BDAB CCC(C)(C)NC(=O)CSc1ncn[nH]1 19312923 RIDLLFZVPKVZPR-UHFFFAOYSA-N 228.321 1.202 0 40 BDAB CC(=O)Oc1cc(OC(C)=O)cc([C@H](C)O)c1 34519695 YVKHJEUIXBRIKR-ZETCQYMHSA-N 238.239 1.591 0 40 BDAB in-vitro COC[C@@H](C)OC(=O)c1ccc(OC)c(N)c1 20155868 LPRXCHJBIZZEEN-MRVPVSSYSA-N 239.271 1.469 0 40 BDAB Cc1nn(C)c2c(N3CCC(C)CC3)ncnc12 32649738 HXOZCJLATLOSIR-UHFFFAOYSA-N 245.330 1.908 0 40 BDAB CN1CCC[C@H](c2n[nH]c3nccnc23)C1 72370017 KEYBQITYLHAWBF-QMMMGPOBSA-N 217.276 1.162 0 40 BDAB Oc1cc(-c2ccc3c(c2)OCO3)no1 71976596 JZGNQGSMHZATAV-UHFFFAOYSA-N 205.169 1.776 0 40 BDAB COC[C@@H](OC)c1ccc([C@H](O)CN)cc1 72220057 URBDUTOIOCDRNK-VXGBXAGGSA-N 225.288 1.013 0 40 BDAB O=Cc1ccc([C@H]2CCS(=O)(=O)C2)cc1 75844344 NKLNUNQEBVQLGC-NSHDSACASA-N 224.281 1.401 0 40 BDAB Cc1cc2nccc(C(=O)O)c2nc1C 71256324 SDWJADNJUJDELC-UHFFFAOYSA-N 202.213 1.945 0 40 BDAB CCN(CCO)[C@@H]1CCN(Cc2ccccc2)C1 79393503 NREMRULTNGFOCR-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB NC(=S)Nc1ccc(N)cc1Br 226238123 GLNLPOWAPUKLLS-UHFFFAOYSA-N 246.133 1.687 0 40 BDAB COc1cc2c(c3c1OCO3)CN(C)CC2 196297072 LNGDCHWSFMQHOK-UHFFFAOYSA-N 221.256 1.412 0 40 BDAB CN(C)[C@H]1CCCC[C@H]1N(CC(=O)O)C1CC1 83318641 OBNPJSIATLEXTA-NWDGAFQWSA-N 240.347 1.408 0 40 BDAB COCCOc1csc(C(=O)O)c1 85656656 BGYNUTYGPDTZRU-UHFFFAOYSA-N 202.231 1.472 0 40 BDAB FC(F)(F)c1nc2c(n1C1CC1)CCNC2 82940788 CMQFHKGXIFNMIV-UHFFFAOYSA-N 231.221 1.883 0 40 BDAB COCC(=O)N[C@H](C)c1ccc(C)cc1 34559754 BUSZRNAEGBSJGH-SNVBAGLBSA-N 207.273 1.819 0 40 BDAB CN1CCC[C@@H](C(=O)NCc2ccncc2)C1 81225862 UODXXLHXBJBJOX-GFCCVEGCSA-N 233.315 1.040 0 40 BDAB CC(C)CCNC(=O)[C@H]1CCCN(C)C1 82317747 ZLGQVLJYRKEMHU-NSHDSACASA-N 212.337 1.491 0 40 BDAB CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H](N)C1 84237579 FPIXELZFBGBCAO-VIFPVBQESA-N 228.336 1.981 0 40 BDAB c1c[nH]c(-c2nc([C@@H]3CCCN3)no2)c1 96516145 XROOZUDKNDKYTD-ZETCQYMHSA-N 204.233 1.489 0 40 BDAB NCc1cc(Br)cc(Cl)n1 95766580 LSTODWHTNLBGTJ-UHFFFAOYSA-N 221.485 1.956 0 40 BDAB Cc1ccc([C@H]2CN[C@](C)(C(=O)O)C2)cc1 98209878 AWFOGQQJYNUROX-YPMHNXCESA-N 219.284 1.915 0 40 BDAB Cc1ccc([C@@H](N)c2ncn(C)n2)cc1 95534205 ATEDORZDKYIUEI-SNVBAGLBSA-N 202.261 1.172 0 40 BDAB CCOCCSCc1cc(=O)c(O)co1 96472008 UVQJFVLNCHHKMH-UHFFFAOYSA-N 230.285 1.615 0 40 BDAB FCC1CCN(c2ccc3nncn3n2)CC1 294865206 AOGQLUVKMZEZHA-UHFFFAOYSA-N 235.266 1.310 0 40 BDAB O[C@@H]1[C@@H](n2ccnn2)CCC[C@@]12CC=CCOC2 247721563 AXAZSVLGZFFSNC-YNEHKIRRSA-N 249.314 1.327 0 40 BDAB Cc1cc2c(c(=O)n1CC(=O)O)C=CC(C)(C)O2 257214731 CNFHCQHEOJHMJD-UHFFFAOYSA-N 249.266 1.426 0 40 BDAB Cn1ccc(CN2CC[C@H](c3ccn[nH]3)C2)n1 257303011 SFKOTNFEHGORJU-JTQLQIEISA-N 231.303 1.133 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]1CN2 258255807 ODIJLVISHRBOFI-ZJUUUORDSA-N 226.320 1.748 0 40 BDAB NCc1c(F)c(F)cc(N2CCOCC2)c1F 642813753 QKLMJHPXXBTZDH-UHFFFAOYSA-N 246.232 1.399 0 40 BDAB CCn1ccc(C(=O)N2C[C@H]3C[C@H]2CS3)n1 575606886 MRLMLBLYFSAJMR-DTWKUNHWSA-N 237.328 1.233 0 40 BDAB COC(=O)CNc1ccc(Cl)c(C(N)=O)c1 26785815 XIDHXUXCMMEGRA-UHFFFAOYSA-N 242.662 1.024 0 40 BDAB NC[C@H]1CC(=O)N(Cc2ccc(F)cc2F)C1 70493214 YBMSJIPUKKLJGJ-MRVPVSSYSA-N 240.253 1.272 0 40 BDAB C[C@H]1CCCN(C(=O)c2ncccn2)C1 70642238 AVPOAYDCGARMTA-VIFPVBQESA-N 205.261 1.349 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN[C@@H]1C2 953095803 JFEPYXAQPBPXRI-DJLDLDEBSA-N 212.293 1.262 0 40 BDAB COC(=O)c1cnn(-c2ccccn2)c1OC 96171689 VABVGHGUPHVACE-UHFFFAOYSA-N 233.227 1.063 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)C1CC(=O)C1 710676971 YVGYQRHQKBVLBI-SSDOTTSWSA-N 213.277 1.879 0 40 BDAB COc1cc([C@@H](NC=O)C(C)C)oc(=O)c1 1772591317 SSCFDSLRBMLPAY-NSHDSACASA-N 225.244 1.092 0 40 BDAB CCN(C[C@H]1SC(=N)NC1=O)c1ccccc1 5322115 JGGPEFRJJZTAEE-SNVBAGLBSA-N 249.339 1.679 0 40 BDAB CC(C)n1c(=S)[nH]c2c(O)nc(O)nc21 5733821 UEAPTZVVAQLIDZ-UHFFFAOYSA-N 226.261 1.481 0 40 BDAB Cc1nc2n(n1)CC(=O)Nc1ccccc1-2 13728763 UCZWGFUGMBPANO-UHFFFAOYSA-N 214.228 1.206 0 40 BDAB COc1ccc(C(=O)O)cc1CC(=O)O 16851428 NOEHMUYCECEVFY-UHFFFAOYSA-N 210.185 1.021 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CCCNC2)cc1 19275466 SRDKKXSDUFFOAR-LBPRGKRZSA-N 218.300 1.477 0 40 BDAB O=C(NC1CCCCC1)[C@H]1CCCCN1 19410097 ITMQTKJOWDDCDH-LLVKDONJSA-N 210.321 1.577 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H](N)C1CCOCC1 259427979 UJGMNFQKQJZPFU-SNVBAGLBSA-N 244.335 1.265 0 40 BDAB CCN1CCC[C@H](NCc2c[nH]nc2C)C1 40502719 XERDKYKXOQOEOQ-LBPRGKRZSA-N 222.336 1.292 0 40 BDAB Cc1cccnc1OC[C@@H]1CCCN1C 585655108 RSJKIVQHNCKXSA-NSHDSACASA-N 206.289 1.863 0 40 BDAB NC[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@H]12 100597200 UNLBCCJUBAVNHR-XYYAHUGASA-N 202.301 1.323 0 40 BDAB O=C1c2cccn2C[C@@H]1[C@@H](O)c1ccncc1 8435715 HGYHJOGYOJQYNS-PWSUYJOCSA-N 228.251 1.429 0 40 BDAB O=C(O)c1cnn(-c2cccc(Cl)c2)n1 20246492 ZJDFNMOCDXLNIY-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB in-vitro C[C@H](NC(=O)CC(F)(F)F)[C@@H]1CCCO1 40509159 HDHISVSBEQDCNU-BQBZGAKWSA-N 225.210 1.623 0 40 BDAB O=C(Cc1ccon1)c1ccc(O)cc1O 238450 UDKXIWGGUQZXFM-UHFFFAOYSA-N 219.196 1.511 0 40 BDAB biogenic O=C(O)[C@@H](O)Cc1cccc(Br)c1 32101924 OFYPQDRVYPCUPM-QMMMGPOBSA-N 245.072 1.437 0 40 BDAB CC(C)CC(=O)NCCc1cn2c(n1)CCCC2 69508442 CFPGKWYMTRKLAR-UHFFFAOYSA-N 249.358 1.924 0 40 BDAB Cc1ccc2[nH]c(=O)c(CCN)cc2c1 11980275 YBEDNZNGMNAEAT-UHFFFAOYSA-N 202.257 1.338 0 40 BDAB CN1C(=O)CC[C@@]1(O)C1SCCCS1 1579686 AROQMKKZQZEBJK-SECBINFHSA-N 233.358 1.123 0 40 BDAB O=C(CC12CC3CC(CC(C3)C1)C2)NCCO 2030439 KQRPWLFMDPTWAC-UHFFFAOYSA-N 237.343 1.701 0 40 BDAB N[C@H](CC(=O)O)c1cc([N+](=O)[O-])ccc1F 2586117 DJYNPNRFYMLTHF-MRVPVSSYSA-N 228.179 1.208 0 40 BDAB CC(C)NC[C@H](O)COC(=O)c1cccs1 3594106 NSOWWSRAVDMEOZ-VIFPVBQESA-N 243.328 1.264 0 40 BDAB CCCCO[C@H](C)COC[C@@H](C)OC[C@@H](C)O 4404562 LMDORHNSEVUFHU-JHJVBQTASA-N 248.363 1.994 0 40 BDAB O=C1OC(c2ccccc2)=N/C1=C\c1cn[nH]n1 4879763 IBQHPMALSCWWBN-POHAHGRESA-N 240.222 1.149 0 40 BDAB CCNC(=O)C(=O)NCCC1CCCCC1 6953992 AQACIZWNMPNRIJ-UHFFFAOYSA-N 226.320 1.209 0 40 BDAB Cc1cnc(C(=O)NCc2ccccn2)cn1 21895868 RPLNYFLAILGYMM-UHFFFAOYSA-N 228.255 1.110 0 40 BDAB O=C(O)/C=C/C(=O)NCCCCc1ccccc1 2750296 UNTVWWNNICMNHM-MDZDMXLPSA-N 247.294 1.766 0 40 BDAB CCOC(=O)C(=O)[C@H]1CCC[C@@H](C)C1=O 100330919 GNGXPOLCIGNAFB-SFYZADRCSA-N 212.245 1.124 0 40 BDAB CCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 12295814 PTVDERXVMCXJQU-ZETCQYMHSA-N 234.255 1.755 0 40 BDAB CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 42295285 KKVCWZKJRZAJFM-CMPLNLGQSA-N 205.257 1.171 0 40 BDAB CCOC(=O)CN1CCO[C@@H]2CCCC[C@@H]21 42251473 NQVQHHVKTOGCGT-WDEREUQCSA-N 227.304 1.193 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](C(=N)N)C1 42463281 VMBVTZTVUJHADD-QMMMGPOBSA-N 227.308 1.569 0 40 BDAB in-vitro Cn1cc(-c2ccnc(NCC3CC3)n2)cn1 23582120 UFJYCAQKQGIJOZ-UHFFFAOYSA-N 229.287 1.699 0 40 BDAB Clc1cncc(OC[C@H]2CCNC2)n1 42774137 QUTGRGWFPMDKPP-ZETCQYMHSA-N 213.668 1.118 0 40 BDAB O=C(O)C[C@H]1SC2(CCCC2)OC1=O 34485091 KZPNJNAEUVMDMA-ZCFIWIBFSA-N 216.258 1.390 0 40 BDAB CN[C@@H](CN)c1ccc(Br)cc1 50269826 SMZZXIQFAQJFDI-VIFPVBQESA-N 229.121 1.668 0 40 BDAB O=C(NC[C@H]1CCOC1)N1CCc2ccccc21 43228789 HXKGXLBELUURNW-LLVKDONJSA-N 246.310 1.795 0 40 BDAB COc1ccc(OC)c(-c2nnc(N)o2)c1 26423844 GLKHNJJFHCPZKA-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB in-vitro Cc1[nH]c2ccc(C(N)=O)cc2c1CCN 59693454 QWUZLKWALSNJRM-UHFFFAOYSA-N 217.272 1.076 0 40 BDAB O=C1NC2=NO[C@H](c3ccccc3)[C@@H]2S1 104832020 UUOBCOICQZCAPJ-SFYZADRCSA-N 220.253 1.896 0 40 BDAB CCNC(=O)c1cccc2c1CCCN2 61411425 JVZCARVIZDGMEI-UHFFFAOYSA-N 204.273 1.794 0 40 BDAB Cc1cc(C)cc(CN(C)CC(=O)N(C)C)c1 58217991 ZLCNTLAJXHYJKU-UHFFFAOYSA-N 234.343 1.823 0 40 BDAB Nc1ccn(COc2ccc3c(c2)OCO3)n1 2534857 JPIXRQLFEMOKQD-UHFFFAOYSA-N 233.227 1.231 0 40 BDAB O=C(COc1ccccc1F)N1CCC1 12928364 XALFDBWQIDUNGP-UHFFFAOYSA-N 209.220 1.437 0 40 BDAB O=C(O)CCc1nnc(-c2ccncc2)o1 19780306 KUYOHZIIDVEMPX-UHFFFAOYSA-N 219.200 1.149 0 40 BDAB CC1(C)Cc2[nH]c(=O)c(C(=O)O)cc2CS1 3984907 XWQIFUQBFLJTTC-UHFFFAOYSA-N 239.296 1.641 0 40 BDAB biogenic CCCCC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2 4003067 SVEGTUDEFQTEHW-UHFFFAOYSA-N 249.314 1.777 0 40 BDAB OCC[C@H]1CCN(Cc2ccccc2)C1 4202966 KVOKJZAQCLKPGS-CYBMUJFWSA-N 205.301 1.891 0 40 BDAB in-vitro O=C(NCc1ccccc1)c1cc[n+]([O-])cc1 4278913 ADBUWOWRJOIKST-UHFFFAOYSA-N 228.251 1.250 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)C(C)(C)C)cc1 13716855 YWUIWJJJFOISQI-UHFFFAOYSA-N 248.326 1.960 0 40 BDAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccn[nH]1 13961034 JQHJVZCWANCGBW-YUMQZZPRSA-N 235.243 1.015 0 40 BDAB CC(C)CCNS(=O)(=O)N1CCCC[C@@H]1C 65591405 RVIVBEGCLRRHJM-NSHDSACASA-N 248.392 1.741 0 40 BDAB COc1ccc(N(C)C(=O)c2ccoc2)cn1 65740934 PBQNSNPGHGECQP-UHFFFAOYSA-N 232.239 1.960 0 40 BDAB Cc1nc2cc(Cl)ccn2c(=O)c1CCO 66091447 IBKHIHWSNMZCMN-UHFFFAOYSA-N 238.674 1.191 0 40 BDAB CCCCNC(=O)NCCc1c[nH]cn1 4741501 ZWXMXFSVRQFSMG-UHFFFAOYSA-N 210.281 1.052 0 40 BDAB CC(C)Cn1cc(NCc2ncc[nH]2)cn1 90199925 IJEQXWZKQYEWBL-UHFFFAOYSA-N 219.292 1.874 0 40 BDAB O[C@@H]1CCCC[C@H]1CNc1cnccn1 82997434 AERWPHBTZYPZBM-VHSXEESVSA-N 207.277 1.440 0 40 BDAB COc1ccccc1-n1cnc2nc[nH]c(=O)c21 15724432 QDSROBWXFABVBR-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB CNCCN1CCN(Cc2ccccc2)CC1 19685486 OHXXFNDRWMGSGD-UHFFFAOYSA-N 233.359 1.024 0 40 BDAB in-vitro O=C(O)c1ccc2c(c1)[nH]c(=O)n2CC1CC1 19843469 BBDBZPWMVIDOMI-UHFFFAOYSA-N 232.239 1.438 0 40 BDAB CC[C@@H]1CCCCCN1C[C@H](O)COC 96417912 ZQXZBHQSOXCHBC-NEPJUHHUSA-N 215.337 1.648 0 40 BDAB Fc1cccc(N2CCC(n3cncn3)CC2)n1 71899507 LTGUZJZRPLAOFH-UHFFFAOYSA-N 247.277 1.654 0 40 BDAB Cc1nc(CN[C@@H](C)[C@H]2CCCO2)no1 97111551 UYOUEGYQKPVCAR-IONNQARKSA-N 211.265 1.035 0 40 BDAB O=C(O)CN1CC[C@@H](c2ccccc2F)C1 77335108 CHEWANCEKKIGKM-SECBINFHSA-N 223.247 1.700 0 40 BDAB COCCN1CC[C@H](CNc2ccccn2)C1 97200613 OYAIVJGOSSSHJC-GFCCVEGCSA-N 235.331 1.462 0 40 BDAB CONC(=O)N[C@H](C)Cc1c(C)noc1C 78848112 YZYYPOZLXWEVOD-ZCFIWIBFSA-N 227.264 1.083 0 40 BDAB CC(=O)N[C@](C)(C(=O)OCCC(C)C)C1CC1 84510646 YLYFRVMTMWDXNT-ZDUSSCGKSA-N 241.331 1.881 0 40 BDAB CN(C)C(=N)SCCOC[C@@H]1CCCO1 89310344 OOGVQYLYOOUZBH-VIFPVBQESA-N 232.349 1.412 0 40 BDAB CONC(=O)CCN1c2ccccc2CC[C@H]1C 89930140 MOSFZXNLUWIGFJ-LLVKDONJSA-N 248.326 1.895 0 40 BDAB C[C@H]1C[C@H](NCCCN(C)C)[C@H](C)CN1C 20477182 ZFMHJCHHDNGZAM-AGIUHOORSA-N 227.396 1.256 0 40 BDAB Cc1cc(Cl)ccc1NC(=O)C(=O)O 20185094 NUNCUISFHCXAQY-UHFFFAOYSA-N 213.620 1.672 0 40 BDAB CC(C)(C)c1noc(-c2cccnc2NN)n1 70451573 SQHOLLFPXYCEPT-UHFFFAOYSA-N 233.275 1.715 0 40 BDAB COc1cccc(N[C@H]2CCC[C@H]2N)c1 218876331 PIYNVKHKNJOAOO-NEPJUHHUSA-N 206.289 1.987 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1CNC2 71373402 IZLGOGRHBJIRNU-AOOOYVTPSA-N 226.320 1.748 0 40 BDAB Cc1csc(-n2cccc2C(=O)O)n1 75386261 HEPPMVMACLHEBU-UHFFFAOYSA-N 208.242 1.940 0 40 BDAB CCn1cc(NCc2cn(C(C)(C)C)nn2)cn1 189942695 WKLFINLAFLUGML-UHFFFAOYSA-N 248.334 1.862 0 40 BDAB CC(C)n1cc(S(=O)(=O)N2CCCC2)cn1 72239299 DYHXLOPFPCJWBX-UHFFFAOYSA-N 243.332 1.249 0 40 BDAB Cc1c2ccc(=O)ccc2c(C)n1CCO 218891916 VTLSBVNBGNGSAQ-UHFFFAOYSA-N 217.268 1.611 0 40 BDAB OCCc1nnnn1CC1CCCCCC1 521394548 UTHRPFSWDFESRU-UHFFFAOYSA-N 224.308 1.178 0 40 BDAB O=C(NC1COC1)OCc1ccccc1 45028304 WHMBXCKKVJEOIO-UHFFFAOYSA-N 207.229 1.312 0 40 BDAB Cc1noc([C@H]2CC(=O)N(Cc3ccco3)C2)n1 38923904 SHHVZKXOVGIRCN-VIFPVBQESA-N 247.254 1.487 0 40 BDAB O=C(O)[C@H]1CCCCN1c1ncc(Cl)cn1 72202981 VUNZEPGQKAKOJQ-MRVPVSSYSA-N 241.678 1.574 0 40 BDAB CC(C)CN1CCCC[C@H]1c1nncn1C 72383184 JQFARRMAJBSLHV-NSHDSACASA-N 222.336 1.998 0 40 BDAB COCCNc1cnnc2ccccc12 46087268 BFMXNCKITJIWOG-UHFFFAOYSA-N 203.245 1.688 0 40 BDAB NC(=S)c1ccc(Br)nc1 83348796 YMLWUAGCDULWQU-UHFFFAOYSA-N 217.091 1.478 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)O1 85394728 XIOSWKZVTLVMIU-WCBMZHEXSA-N 224.187 1.515 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(C3CC3)=NN[C@@H]2C1 228979017 WXURYSFFLHLGAG-PSASIEDQSA-N 206.289 1.730 0 40 BDAB O=C(C[C@H]1C=CCC1)Nc1cnns1 191293697 MQTYKEZIQVLHFH-ZETCQYMHSA-N 209.274 1.833 0 40 BDAB FC(F)(F)c1ccc(N2CCOCC2)cn1 95081287 MZGTXAJMYMODMM-UHFFFAOYSA-N 232.205 1.937 0 40 BDAB CC(C)(CC(=O)O)CC(C)(C)C(=O)O 148031701 QMBXZRDJYFMVIH-UHFFFAOYSA-N 202.250 1.988 0 40 BDAB COc1cc(Cn2nc(C)sc2=O)ccn1 333482864 YCMMFAXACHNGFD-UHFFFAOYSA-N 237.284 1.065 0 40 BDAB CCOC[C@@H]1c2c(ncn2C)CCN1CC1CC1 96260281 HITCERALPFOPJV-CYBMUJFWSA-N 249.358 1.766 0 40 BDAB Cc1nn(C/C=C/C(=O)O)cc1Br 96528697 XLFBXQQAXHHICL-NSCUHMNNSA-N 245.076 1.595 0 40 BDAB OC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1cccnc1 247802022 GIYOOAXVAPDOTN-MJBXVCDLSA-N 248.326 1.053 0 40 BDAB NCc1ccc(-c2ccccc2C(=O)O)cn1 257250216 JLOQVMSYNHAMFR-UHFFFAOYSA-N 228.251 1.906 0 40 BDAB CC(C)c1cc(CNCc2ccn(C)n2)n(C)n1 256049985 CDNMUTQINNYBQG-UHFFFAOYSA-N 247.346 1.567 0 40 BDAB Cc1c(Cc2ccccc2)nn2cnnc2c1O 616567907 VTIBUYJKHBKQBJ-UHFFFAOYSA-N 240.266 1.729 0 40 BDAB O=C(NCC[C@@H](O)c1ccoc1)c1ccoc1 90613070 MSPIEQBNWPNTLA-LLVKDONJSA-N 235.239 1.726 0 40 BDAB CC(C)n1ncc2c1CC[C@@H](C(N)=S)C2 575423963 IESBFCDHLSHDGJ-MRVPVSSYSA-N 223.345 1.855 0 40 BDAB CCCCn1ccc(-c2cc(C(=O)O)n[nH]2)n1 685937896 ZRRPXGHUZNFHEY-UHFFFAOYSA-N 234.259 1.772 0 40 BDAB COc1ccc2c(=O)n(C)c(S)nc2c1 160267197 ZQFZMAYJWGSDHX-UHFFFAOYSA-N 222.269 1.231 0 40 BDAB CC(C)C[C@@H](C(=O)O)N1CCCCC1=O 34979038 LAOWICUCZUETCI-VIFPVBQESA-N 213.277 1.498 0 40 BDAB in-vitro O=C1Nc2ccccc2C12OCCCCO2 95524 NGSFDODLTHORGB-UHFFFAOYSA-N 219.240 1.619 0 40 BDAB COC1CC(CN2CC[C@]3(CCNC3)C2)C1 703855411 LUKKIOZBLHVARG-BPCQOVAHSA-N 224.348 1.097 0 40 BDAB O=c1cc2c(nn1Cc1ccccn1)CCC2 585385386 ZWIOSQWLTGIXED-UHFFFAOYSA-N 227.267 1.175 0 40 BDAB Cc1ncc(CNc2cnccc2CO)s1 95978127 HUXXIXIDDMZGQX-UHFFFAOYSA-N 235.312 1.951 0 40 BDAB O=C(c1ccc[nH]1)N1CCCC[C@@H]1c1nc[nH]n1 95983121 VZZAOLJXLBOBBB-SNVBAGLBSA-N 245.286 1.500 0 40 BDAB Brc1ccc2c(n1)CCNC2 30678109 WCQIWZONSZRNOZ-UHFFFAOYSA-N 213.078 1.490 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC2(CCC2)[C@@H]1C(=O)O 306908115 FRSPPYSMLXGIMM-QMMMGPOBSA-N 241.287 1.861 0 40 BDAB N[C@@]12C[C@H]1CCN(Cc1ccccc1)C2 238625532 XOWCDVZSWMNBHV-CHWSQXEVSA-N 202.301 1.610 0 40 BDAB CN1C[C@@H](CN(C)C2CCCCC2)CC1=O 669739130 RKBXJLVICVYEHR-LLVKDONJSA-N 224.348 1.729 0 40 BDAB CC(C)C[C@@H](N)C(=O)Nc1nccs1 19483189 DVYUPIGMLMFLTJ-SSDOTTSWSA-N 213.306 1.455 0 40 BDAB in-vitro O=C1NN=C2C=Cc3ccccc3[C@@H]2N1O 5687623 MJKKPTKNXUUSKZ-JTQLQIEISA-N 215.212 1.525 0 40 BDAB COc1ccc(CSc2n[nH]c(N)n2)cc1 5527004 BUYHGFKZPVRFHJ-UHFFFAOYSA-N 236.300 1.688 0 40 BDAB CCCCC(=O)Nc1ccccc1C(N)=O 5458442 WUKFJWGQJIEEEN-UHFFFAOYSA-N 220.272 1.914 0 40 BDAB CC(C)CNC(=S)Nc1cnccn1 13784815 DCLJQDXJWNEVMP-UHFFFAOYSA-N 210.306 1.419 0 40 BDAB CCCCNC(=S)Nc1nccc(C)n1 13786242 ROFMWUJHYQYRQZ-UHFFFAOYSA-N 224.333 1.872 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ccc3nnnn3n2)C1 14242663 LSHVOALCNUNMQG-DTORHVGOSA-N 232.291 1.002 0 40 BDAB Cn1ccc(NC(=O)Cc2ccccc2F)n1 14899590 NFWRJVYADXAXDA-UHFFFAOYSA-N 233.246 1.740 0 40 BDAB CCOC(=O)/C=C\SCCCC(=O)O 16982310 SFIHPVYPDBISGV-ALCCZGGFSA-N 218.274 1.661 0 40 BDAB COC(=O)[C@@H](C)NC(=O)Nc1ccc(C)cc1 5347419 CVACUSGXHCDXCP-SECBINFHSA-N 236.271 1.678 0 40 BDAB Cc1c(C(=O)O)nnn1-c1ccc2c(c1)OCO2 37312235 OOBITTXDOOFFAZ-UHFFFAOYSA-N 247.210 1.003 0 40 BDAB in-vitro CO[C@@H](CN(CCO)C1CC1)c1ccccc1 252502991 UWPBFIKJRASKKG-AWEZNQCLSA-N 235.327 1.831 0 40 BDAB CC[C@@H](C)C(=O)NCc1ccnc(N(C)C)c1 40087494 HHMAUAKNOBVGLV-SNVBAGLBSA-N 235.331 1.810 0 40 BDAB OC1(C(F)(F)F)[C@H]2CCC[C@H]1CNC2 100454074 NCQMRTUNCJXYTM-BQBZGAKWSA-N 209.211 1.299 0 40 BDAB CC(C)NC(=O)C(=O)Nc1ccc2cc[nH]c2c1 32095126 FPOZCBIIFJUYLX-UHFFFAOYSA-N 245.282 1.631 0 40 BDAB CN1CCCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 102250648 BCZMYHOJKISCJX-RWMBFGLXSA-N 234.343 1.363 0 40 BDAB Cc1nnc2c3nccnc3c(Cl)nn12 2506107 PVNJJNPAXYTAPB-UHFFFAOYSA-N 220.623 1.029 0 40 BDAB CS(=O)(=O)NC1(c2ccc(F)cc2)CC1 41531948 IDHYJAVOVAOLOF-UHFFFAOYSA-N 229.276 1.364 0 40 BDAB CSc1ncc(CNC[C@@H]2CCCO2)cn1 62717210 JGOXWPKHGWCVGI-JTQLQIEISA-N 239.344 1.467 0 40 BDAB COc1cccc(C(=O)CNC(C)C)c1 12359668 CMVMLVASOJTAMI-UHFFFAOYSA-N 207.273 1.876 0 40 BDAB in-vitro COC(OC)c1ccnc(-c2ccccn2)n1 1383701 DBMUZCJSJRGHOC-UHFFFAOYSA-N 231.255 1.830 0 40 BDAB CCOC(=O)c1nnsc1N1CCCC1 1416807 LQRWEAFUQHOWRK-UHFFFAOYSA-N 227.289 1.315 0 40 BDAB CCNc1ccc(C(=O)OCC)cc1N 3123000 MLUBDAIOTIOGDG-UHFFFAOYSA-N 208.261 1.877 0 40 BDAB in-vitro COc1ccc(C(=O)OC(C)C)cc1N 20155858 WZSCVHIURPJPFK-UHFFFAOYSA-N 209.245 1.843 0 40 BDAB biogenic COc1cccc(COC(=O)c2cnccn2)c1 57470619 FPWLXZAKUWLABX-UHFFFAOYSA-N 244.250 1.842 0 40 BDAB O=C1CCc2c(OCCC3OCCO3)cccc21 97094723 DMOFWUHCONHHFU-UHFFFAOYSA-N 248.278 1.957 0 40 BDAB C1CCc2nnc([C@H]3CCCN3)n2CC1 12505129 DYMCNSVJJVMPOO-SECBINFHSA-N 206.293 1.429 0 40 BDAB in-vitro N=C(N)N1CCN(c2ccccc2Cl)CC1 100063994 SNCIEEKNMXVMQY-UHFFFAOYSA-N 238.722 1.355 0 40 BDAB COc1cccc(CNC(=O)[C@H]2C[C@@H]2C)c1 25422756 IAOZCYHKWVIJTC-CABZTGNLSA-N 219.284 1.967 0 40 BDAB C[C@H](N(C)C(=O)Cn1cncn1)C(C)(C)C 58311762 YULPIYOSUFIPJM-VIFPVBQESA-N 224.308 1.171 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1O)OCc1ccccc1 36439527 NPXGDPYTWXXJKU-RYUDHWBXSA-N 235.283 1.826 0 40 BDAB CC(=O)Nc1cnc2c(c1)c(C)nn2C 48253885 MCTMLJRQPOXHRJ-UHFFFAOYSA-N 204.233 1.235 0 40 BDAB Cn1cc([C@@H]2CCCN2C(=O)c2ccoc2)cn1 69929948 UWNQFKUTNNQUEQ-LBPRGKRZSA-N 245.282 1.990 0 40 BDAB O=C(C[C@H]1C=CCC1)NCc1ncc[nH]1 70651474 VMZYDPMEGPHQEA-VIFPVBQESA-N 205.261 1.382 0 40 BDAB CCOC(=O)CCNC(=O)N1CCC(C)CC1 13328248 HTLUMSHLFAAWQI-UHFFFAOYSA-N 242.319 1.381 0 40 BDAB C[C@@]1(C(=O)O)Cc2ccc(Cl)cc2C(=O)O1 8768969 WFXUUYPOUZBRTH-NSHDSACASA-N 240.642 1.896 0 40 BDAB CCc1ccccc1OCC(=O)Nc1cc[nH]n1 49449964 NZFHYLACHRGRAQ-UHFFFAOYSA-N 245.282 1.990 0 40 BDAB C[C@H](c1ccccc1F)N1CCC[C@H](N)C1=O 70494966 PLGNPJNCJOZJDH-SKDRFNHKSA-N 236.290 1.836 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCOC1 70465450 YCFDIRVIYFHIIA-NSHDSACASA-N 245.275 1.145 0 40 BDAB CCOc1ccc(C(=O)n2cccn2)cc1 6048133 MKCUFLRTPWIQML-UHFFFAOYSA-N 216.240 1.970 0 40 BDAB OCCOCCNc1ncnc2ccccc12 4228230 UAKFLXOTKJHCSP-UHFFFAOYSA-N 233.271 1.051 0 40 BDAB Cc1nnsc1SCCN(C)C 5212181 HCLMXKMWIOAYBS-UHFFFAOYSA-N 203.336 1.500 0 40 BDAB CC1=C(C)[C@H](O)N(Cc2ccccc2)C1=O 4575981 CHWOYHFUFPPIJP-LBPRGKRZSA-N 217.268 1.684 0 40 BDAB CCC(=O)[C@@H](C#N)c1nnc2n1CCCCC2 4635872 YEAVSMLHAOISBE-SECBINFHSA-N 232.287 1.591 0 40 BDAB COc1cc(Cl)ccc1C(=O)N(C)OC 67143424 FBQWJRHUICABKO-UHFFFAOYSA-N 229.663 1.982 0 40 BDAB Cn1cc(NC(=O)c2ccc3nccn3c2)cn1 68397783 NHCAIPHIZZIFNW-UHFFFAOYSA-N 241.254 1.320 0 40 BDAB CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N 19507677 PHESPTHFVZWBSP-SECBINFHSA-N 249.314 1.112 0 40 BDAB CCOC(=O)CCN1CCSC(C)(C)C1 83417411 JXFHWDQMWQZFAA-UHFFFAOYSA-N 231.361 1.767 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCO2)c(N)c1 20157124 RIMXWSLSVZGPNW-NSHDSACASA-N 220.272 1.695 0 40 BDAB CC(C)Cn1cc(NCc2cnn(C)c2)cn1 95976698 JGSWEQXBHFGLOS-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n(C)n2)cc1F 408716527 NWLDXIZGESJULL-UHFFFAOYSA-N 248.261 1.702 0 40 BDAB CCn1cc(NCc2ccnn2C)c(C)n1 20350999 FKVPEJDHKSSPBU-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB c1ccc(CN2CCN([C@H]3CCNC3)CC2)cc1 42783304 XHKKGYJNEBYKOL-HNNXBMFYSA-N 245.370 1.166 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1c2cnccc2C[C@@H]1O 34564584 HSXLTLXVJGPLHG-JTQLQIEISA-N 236.271 1.698 0 40 BDAB Cc1ccccc1-c1noc(N)c1C(N)=O 35572266 UFAODLPGUNAADK-UHFFFAOYSA-N 217.228 1.331 0 40 BDAB Cn1cc(-c2nnc(N)s2)c(C2CC2)n1 408717703 PAGCPHMSSZMAHK-UHFFFAOYSA-N 221.289 1.398 0 40 BDAB O=C(NC/C=C/c1cccnc1)[C@@H]1CCCOC1 515049492 OYWDRDAZWVATIF-ADQTWTKMSA-N 246.310 1.638 0 40 BDAB Cc1ccsc1CN(C(=O)CN)C1CC1 79436281 WDGWXBFNMLXKBZ-UHFFFAOYSA-N 224.329 1.506 0 40 BDAB CCOc1ncccc1[C@@H]1CCCN1C=O 72211826 YYJRLZTZGUJDPD-NSHDSACASA-N 220.272 1.774 0 40 BDAB CCCC(=O)N1CCC[C@H](c2ccnc(N)n2)C1 72350741 ISRZXSVTBPUFLU-JTQLQIEISA-N 248.330 1.565 0 40 BDAB O=CN1CCCC[C@H]1c1ccc[nH]c1=O 72212338 ARWDDEKOCPDJPM-JTQLQIEISA-N 206.245 1.058 0 40 BDAB COC(=O)c1ccc(NC(C)C)nc1C 72224037 CWNTULPNWSFLHQ-UHFFFAOYSA-N 208.261 1.997 0 40 BDAB COc1ccnc(OC)c1Br 76646672 MQPDFYKTAZWYQL-UHFFFAOYSA-N 218.050 1.861 0 40 BDAB O=C(NCc1ccc[nH]1)c1ccccc1 41538594 NIDNNNJPWSLTGT-UHFFFAOYSA-N 200.241 1.945 0 40 BDAB COC(=O)CC(=O)c1cc(C(C)C)on1 48622975 ILMGOMGTJWWEHQ-UHFFFAOYSA-N 211.217 1.544 0 40 BDAB Cc1ccc(C(=O)O)c(=O)n1-c1cccc(F)c1 49834979 QQLOHHZGRLEHJZ-UHFFFAOYSA-N 247.225 1.983 0 40 BDAB CC[C@@H]1C(=O)Nc2ccc(C(=O)O)cc21 41628087 KTVWKKBTUXRUTH-ZETCQYMHSA-N 205.213 1.831 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccccc1OC 199307234 WDEWEEAIKZZIRC-NWDGAFQWSA-N 249.310 1.513 0 40 BDAB CCc1nc(C(N)=S)c2ccccn12 225744718 OUKMDLYYCFFVFQ-UHFFFAOYSA-N 205.286 1.531 0 40 BDAB CCCN1CCC[C@H](NC(=O)OCC)C1 47794778 FZILSRIEAMSMCU-JTQLQIEISA-N 214.309 1.607 0 40 BDAB NC(=O)CNCc1ccc(-c2ccccc2)cc1 84563098 FJAMEVUFMLLKDY-UHFFFAOYSA-N 240.306 1.929 0 40 BDAB CC[C@@H](NC(=O)c1cc[nH]c1C)C(=O)OC 84280295 XURLTDHPUCGTCW-SECBINFHSA-N 224.260 1.005 0 40 BDAB Sc1cccc(CN2CCOCC2)c1 45206635 PUTFUTWIXWFGGS-UHFFFAOYSA-N 209.314 1.808 0 40 BDAB C[C@@H](CCO)CNC(=O)c1c(O)cccc1F 225402559 IYKBSEZIDNNJQX-QMMMGPOBSA-N 241.262 1.280 0 40 BDAB CCS(=O)(=O)NC[C@H](C)Cc1cccs1 96428360 YGTHZYXPEIQWNF-SECBINFHSA-N 247.385 1.866 0 40 BDAB O=C(O)c1cc(C2CC2)n2nccc2n1 95836576 UVJRGZQAYQQVJX-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB CCCn1nccc1I 96029579 KBYCHXCRHMIOTD-UHFFFAOYSA-N 236.056 1.898 0 40 BDAB CO[C@H](CNC(=O)OC(C)(C)C)CC(=O)O 97048985 PQBDONMJJFRKOE-ZETCQYMHSA-N 233.264 1.001 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)c3ccoc3)C[C@H]2O1 96045718 DNQXXQORXGAGFK-DVVUODLYSA-N 221.256 1.529 0 40 BDAB O=C(c1ccsc1)N1CC[C@H](c2ncon2)C1 253473085 RHXMAFNQUVYTEK-QMMMGPOBSA-N 249.295 1.761 0 40 BDAB Cc1nccc([C@H]2CCCN2Cc2cc[nH]n2)n1 257307791 TUDUOXOMMSRQGF-CYBMUJFWSA-N 243.314 1.845 0 40 BDAB Cc1cnn(C)c1CNc1ccn(C)n1 256052980 PMYGCSNXZGUAHI-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCOC(=O)[C@@]1(C(=O)O)C[C@]1(C)CC 256054644 XEFCQQDUJQJTEU-UWVGGRQHSA-N 200.234 1.441 0 40 BDAB COc1cccc(CNC2CC(CO)C2)c1F 657811109 QTFNZTKXWOXATC-UHFFFAOYSA-N 239.290 1.695 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@@H]1C[C@@H]1c1ccccc1 67502894 RZVBYDRFTUAYDM-OASPWFOLSA-N 246.310 1.183 0 40 BDAB COc1cc(NC(=O)[C@@H]2CC23CC3)n(C)n1 882945179 LCJHCTTYPXCKQA-ZETCQYMHSA-N 221.260 1.167 0 40 BDAB CCC1(CC)[C@@H](OC)C[C@H]1NC[C@@H](C)O 95987731 YKJRALUXLKEMFP-MXWKQRLJSA-N 215.337 1.551 0 40 BDAB COc1ccc(OC)c(NCCC(=O)O)c1 20133725 VLESTKDTHQLTGW-UHFFFAOYSA-N 225.244 1.590 0 40 BDAB O=Cc1ccc(N2CCCNCC2)cc1 107857098 WDDIZSCOUOFNLN-UHFFFAOYSA-N 204.273 1.299 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](CN)C1 145233445 IYUNZGFZFQUWDU-VHSXEESVSA-N 228.336 1.886 0 40 BDAB COC(=O)CNC(=O)Cc1ccccc1Cl 30690761 FUERIIOYVVLVBW-UHFFFAOYSA-N 241.674 1.172 0 40 BDAB CCCC/C=C\C1(C)C(=O)NC(=O)NC1=O 5032004 VSWQDKUTTXAYKT-SREVYHEPSA-N 224.260 1.105 0 40 BDAB O=C(c1cc2c(nn1)CCC2)N1CCSCC1 1888853032 SPGBNKNTAWUWEL-UHFFFAOYSA-N 249.339 1.154 0 40 BDAB COc1cccc(C(=O)N2CCN(C)CC2)c1 5510114 ZUWQXZIYSVWKBO-UHFFFAOYSA-N 234.299 1.083 0 40 BDAB CCN1C[C@@H](C(=O)O)C(=O)c2ccc(C)nc21 12359050 BTWKIULTHOSUDJ-SECBINFHSA-N 234.255 1.113 0 40 BDAB COC(=O)c1cccc(C[C@@H]2CCNC2)c1 35571905 KNEZYFRQMRLOHZ-NSHDSACASA-N 219.284 1.625 0 40 BDAB Cc1noc(NC(=O)c2ccccn2)n1 42702894 MCQFHXPDNATGKC-UHFFFAOYSA-N 204.189 1.025 0 40 BDAB CCCCCC[C@](C)(NC(N)=O)C(=O)O 5524208 AUKPMOZVGMQLPD-JTQLQIEISA-N 216.281 1.468 0 40 BDAB CN1C(=O)[C@@H](CCC(=O)O)c2ccccc21 14987866 ULKLMTQSFXIIOR-VIFPVBQESA-N 219.240 1.611 0 40 BDAB in-vitro CCCSc1nc2ccccc2c(=O)n1N 1889022080 FHAMEKUSCLBPAX-UHFFFAOYSA-N 235.312 1.612 0 40 BDAB CC(C)C(=O)NCCNC(=O)NC1CCCC1 29320816 FJXHIQLGHDXVHA-UHFFFAOYSA-N 241.335 1.000 0 40 BDAB CCN(c1cccc(OC)c1)[C@H](C)C(=O)O 260677615 JCXVGDOTKPMLJI-SECBINFHSA-N 223.272 1.995 0 40 BDAB COC(=O)c1ccc2ncccc2c1N 37475490 MDWLZOPPTAIVGJ-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB CCc1nnsc1C(=O)NC[C@H]1C[C@H]1C 32386036 FDWZJPZANRXRIW-RNFRBKRXSA-N 225.317 1.486 0 40 BDAB Cc1nccc(O[C@H]2Cc3ccccc3[C@H]2N)n1 585652178 LVUWDSXOPZFKSH-GXTWGEPZSA-N 241.294 1.789 0 40 BDAB O=C(O)[C@H]1CS[C@H](c2cccc3[nH]ccc23)N1 13572922 ROGPMJUBRBCGPW-GHMZBOCLSA-N 248.307 1.956 0 40 BDAB Nc1cccc(C(=O)N2CCSCC2)c1 20256797 XYBPGFUJUIVYSU-UHFFFAOYSA-N 222.313 1.458 0 40 BDAB in-vitro CCOC(=O)Cc1ccccc1C(=O)OC 53902 FKFIWLPWKFZJJX-UHFFFAOYSA-N 222.240 1.579 0 40 BDAB CCCNC(=O)CC(C)(C)CC(=O)O 20123793 PONJQAHLNCDSFC-UHFFFAOYSA-N 201.266 1.404 0 40 BDAB COc1c(N)cccc1-c1cc(F)n(C)n1 1857794416 AKTZYKPPOZHAIW-UHFFFAOYSA-N 221.235 1.817 0 40 BDAB Cc1cc[n+](C[C@H](O)COc2ccccc2)cc1 297625 DMLKFJMLGOJPRZ-AWEZNQCLSA-N 244.314 1.722 0 40 BDAB Cc1ccc(-n2cnc3c(N)nc(N)nc32)cc1 1652249 OOILCYGVLKDEDD-UHFFFAOYSA-N 240.270 1.288 0 40 BDAB CCOC(=O)N1CCO[C@@H]2CCCC[C@H]21 41117265 IHOHISZDJLMPCF-NXEZZACHSA-N 213.277 1.786 0 40 BDAB CNC(=O)c1cc(O)c(Br)c(O)c1 2504541 QERSTEVWBUZWQF-UHFFFAOYSA-N 246.060 1.220 0 40 BDAB NC(=S)Nc1cccc2nsnc12 3030915 FTPIFFJAJDWVDF-UHFFFAOYSA-N 210.287 1.347 0 40 BDAB O=C(CNC1CC1)NCc1cccs1 4861392 VZLZXHKUKFQYSU-UHFFFAOYSA-N 210.302 1.116 0 40 BDAB COc1ccc2c(cc(C(N)=O)n2C)c1OC 8417059 QQZCUMRNVFXMNE-UHFFFAOYSA-N 234.255 1.294 0 40 BDAB Cc1cc(NN)nc(Cc2ccccc2)n1 500673 REBANYFVYSPEOR-UHFFFAOYSA-N 214.272 1.661 0 40 BDAB CCN(CC(N)=O)[C@H](C)c1ccc(F)cc1 53087783 DLQXTWRSBHLYHM-SECBINFHSA-N 224.279 1.694 0 40 BDAB Cc1cccc(O[C@@H](C)C(=O)N(C)C)c1 47651153 RWIWUEVHPPLLRT-JTQLQIEISA-N 207.273 1.851 0 40 BDAB Cc1ccccc1C(=O)NCCn1ccnc1 41816378 MRTHFGMUYGQMMC-UHFFFAOYSA-N 229.283 1.622 0 40 BDAB O=C1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@@H]1C2 101264702 ZLGRONYEMIIBEG-OPRDCNLKSA-N 207.273 1.572 0 40 BDAB Nc1nc(Cl)nc(N2CCCCCC2)n1 42783604 FXAHERZGHIPOIV-UHFFFAOYSA-N 227.699 1.488 0 40 BDAB O=C(NC1CC1)c1cn(-c2cccc(F)c2)nn1 57511757 GTPQFGFQVRZKOK-UHFFFAOYSA-N 246.245 1.299 0 40 BDAB C[C@@H](C(=O)N[C@H]1CCC[C@@H](C)C1)S(C)(=O)=O 106087439 JCQWAGIGOSCBKX-UTLUCORTSA-N 247.360 1.114 0 40 BDAB COc1cc(O)c2c(c1)OC(C)(C)OC2=O 34546514 WFVAUGFNBVXHIW-UHFFFAOYSA-N 224.212 1.686 0 40 BDAB in-vitro Cc1cccc(C(=O)N2CCNC[C@@H]2C)c1 54370399 ADQUYYWWURPHMP-NSHDSACASA-N 218.300 1.429 0 40 BDAB O=C(CCc1ccccc1)NCc1cn[nH]n1 97011361 TVBQTDREUGYILZ-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB CNC[C@H](O)COc1ccc(C(F)(F)F)cc1 34973276 QOFDCMFILIISMU-VIFPVBQESA-N 249.232 1.665 0 40 BDAB in-vitro O=C(Nc1nncs1)NC1CCCCC1 1516914 YIDRXEABLOZNRV-UHFFFAOYSA-N 226.305 1.992 0 40 BDAB COc1ncccc1NC(=O)[C@@H](C)n1cccn1 48278455 DKGSQVGAJXVZNX-SECBINFHSA-N 246.270 1.486 0 40 BDAB Cn1nc(Cl)nc1N1CCCCCC1 61714990 YLVHJJQEPCUEME-UHFFFAOYSA-N 214.700 1.849 0 40 BDAB COCCn1cc(NC(=O)N2CCCC2)cn1 44972992 UEGDABAMCRALPS-UHFFFAOYSA-N 238.291 1.157 0 40 BDAB Cc1cc(NCc2ccnn2C)nn1C 20350990 CCIXKBYJVJSDNS-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CONC(=O)NCc1ccc(OC)cc1 10586361 HAIKJWHWBNQGOP-UHFFFAOYSA-N 210.233 1.056 0 40 BDAB CC(C)NC(=O)c1cn(C)c2ccccc2c1=O 408713254 PZGLFKXXLHULFK-UHFFFAOYSA-N 244.294 1.677 0 40 BDAB O=C(NCCO)Nc1nc2ccccc2s1 49027170 QTJAAOWDCCXJAR-UHFFFAOYSA-N 237.284 1.410 0 40 BDAB CCOC(=O)[C@H]1O[C@@]12CCOC(C)(C)C2 5326109 LQGNSLGZDPLOBR-LDYMZIIASA-N 214.261 1.276 0 40 BDAB CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)C1 19258937 BGYPWZQLAHUGGX-RKDXNWHRSA-N 213.277 1.356 0 40 BDAB in-vitro Cc1ccc(CNC(=O)CCC(=O)O)o1 4672781 PNAXOHKGVYANLJ-UHFFFAOYSA-N 211.217 1.069 0 40 BDAB COC(NC(=S)Nc1ccc(C)cc1)OC 4685276 KDBDZSYWJWGUSW-UHFFFAOYSA-N 240.328 1.858 0 40 BDAB CCn1nc(Br)c(C(=O)OC)c1C 408717814 VSOLYTFLYUVGHC-UHFFFAOYSA-N 247.092 1.761 0 40 BDAB CC(C)(C)[C@@H](NC(=O)C1CC=CC1)C(=O)O 82865963 NDNGILAHKUDFSW-VIFPVBQESA-N 225.288 1.568 0 40 BDAB O=c1cnnc(SCc2ccc(F)cc2)[nH]1 5626256 IKZXZMQRPNFTAX-UHFFFAOYSA-N 237.259 1.596 0 40 BDAB NC[C@H](c1ccc(F)cc1)N1CCOCC1 19361979 CHWYCUIRUZAFQG-GFCCVEGCSA-N 224.279 1.158 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CCNCC2)s1 19411941 HYBUAYDKCHZAGB-UHFFFAOYSA-N 210.302 1.102 0 40 BDAB in-vitro CC(C)N1C[C@@H]2c3cnc(N(C)C)nc3C[C@H]2C1 306125606 CVLLHMFDFRGLRS-JQWIXIFHSA-N 246.358 1.523 0 40 BDAB COc1ccc(-c2cnc(N)cn2)c(F)c1 83891430 IRDGYHLKPCJDHF-UHFFFAOYSA-N 219.219 1.874 0 40 BDAB NC(=O)c1cc([C@@H]2CCCN(CC3CC3)C2)n[nH]1 72361341 NSAVAZHTCLDBNC-SNVBAGLBSA-N 248.330 1.098 0 40 BDAB CC(C)COCCN[C@@H]1CCN(C2CC2)C1 95421090 VQLMPGCPYJDUGT-GFCCVEGCSA-N 226.364 1.485 0 40 BDAB COC[C@H](N)C(=O)Nc1ccc(Cl)c(F)c1 88003105 HICUTRGJKXTFSX-VIFPVBQESA-N 246.669 1.391 0 40 BDAB CC(C)n1nnnc1CS[C@H]1CCO[C@H]1C 95974136 BXZPSWYFQIDEMY-IUCAKERBSA-N 242.348 1.665 0 40 BDAB Cc1cc(F)ccc1C(=O)N[C@H](CO)C(C)C 95994462 UGQISQOCMIWTHD-GFCCVEGCSA-N 239.290 1.881 0 40 BDAB CCC[C@H]1CCN(CCS(C)(=O)=O)C1 75011403 DUPZQMUZIZHAHJ-JTQLQIEISA-N 219.350 1.153 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC[C@H](n2ccnn2)C1 206927293 NOQHZHVEXHTDLF-RYUDHWBXSA-N 246.314 1.408 0 40 BDAB OC1(c2c(F)cccc2F)CCNCC1 69758842 UGAGFPMPKXZTRU-UHFFFAOYSA-N 213.227 1.536 0 40 BDAB COC(=O)C(C)(C)n1ncc(=O)c2ccccc21 38337652 UVCKSHYJORPUHQ-UHFFFAOYSA-N 246.266 1.305 0 40 BDAB COC[C@H](O)CSCc1ccccc1 23114719 GAXBDASPXNHBPT-NSHDSACASA-N 212.314 1.927 0 40 BDAB CN1CCN(C(=O)[C@H]2CC=CCC2)CC1 32820001 JKHZOQOBMMQNJJ-NSHDSACASA-N 208.305 1.117 0 40 BDAB CCC(=O)N1CCCC[C@H]1c1cc(CO)[nH]n1 72383281 QDNCQOAFTPKORA-NSHDSACASA-N 237.303 1.366 0 40 BDAB COC(=O)c1ccc(NC2CC2)nc1C 72224844 HMXVRAQAEQNSDB-UHFFFAOYSA-N 206.245 1.751 0 40 BDAB CNC(=S)Nc1cc(C)c(Cl)cn1 223863713 SQWUGVIQHQRCGA-UHFFFAOYSA-N 215.709 1.960 0 40 BDAB COC(=O)Cn1c(C)cc(=O)c2ccccc21 40162975 HWOKPJBJILOLCV-UHFFFAOYSA-N 231.251 1.483 0 40 BDAB biogenic C[C@@]1(C(=O)NC2CC2)Oc2ccccc2NC1=O 40776021 OEQDICRBGXIIII-ZDUSSCGKSA-N 246.266 1.055 0 40 BDAB Cc1ccccc1C(=O)N1CCCC[C@H]1CN 44541170 DWDGCYMFIOXKAR-LBPRGKRZSA-N 232.327 1.948 0 40 BDAB CCc1cccc(NC(=O)NCC(=O)N(C)C)c1 40023940 ZTYHFUWENMIKKC-UHFFFAOYSA-N 249.314 1.459 0 40 BDAB CCCn1nccc1-c1nnc(N)s1 84026804 PKGUOTVBOZQZIR-UHFFFAOYSA-N 209.278 1.394 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3CCCC[C@H]3C2)nn1C 89600847 ZQTJGYONMZHTRK-TXEJJXNPSA-N 247.342 1.991 0 40 BDAB CC(C)CN1CCN(CC[C@@H](N)C(C)C)CC1 96523825 DVGORGVDTAVQMX-CQSZACIVSA-N 241.423 1.633 0 40 BDAB CO[C@@H]1CCCN(c2cc(N(C)C)ncn2)C1 618254185 MUCOWKVAVVZUEC-SNVBAGLBSA-N 236.319 1.158 0 40 BDAB C[C@@H](O)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238855886 TVHFAMBAPYXUCM-UTINFBMNSA-N 227.304 1.623 0 40 BDAB CN1CCCC[C@H]1C(=O)N1C[C@H]2CCC[C@H]2C1 95410762 BHFNEAUFPOYSFB-XQQFMLRXSA-N 236.359 1.729 0 40 BDAB CO[C@H](C(=O)N[C@@H]1CCC[C@H]1OC)C1CC1 252506667 WCFMWTROHXGAAP-MXWKQRLJSA-N 227.304 1.095 0 40 BDAB CN1CCC[C@@H]1c1cnc(-c2ccnn2C)cn1 257240667 HUOYWDDKHXRFLB-GFCCVEGCSA-N 243.314 1.644 0 40 BDAB OC[C@H]1CCn2nccc2CN1C1CCCC1 585097847 RVCURRPSLNHMHP-CYBMUJFWSA-N 235.331 1.392 0 40 BDAB CC(C)C(=O)NC[C@H](Cc1ccccc1)N(C)C 57287987 YAYKLCBHEWPFDV-AWEZNQCLSA-N 248.370 1.932 0 40 BDAB CO[C@H]1CCCN(C(=O)c2ccncc2)C1 76248831 UWRXPZVWVDIFQE-NSHDSACASA-N 220.272 1.333 0 40 BDAB CC(C)(C)OC(=O)N1CC(CCC(=O)O)C1 83070189 TUYWARXNNONHLS-UHFFFAOYSA-N 229.276 1.718 0 40 BDAB Cc1cc(CN(CCO)Cc2cccnc2)no1 89604756 ZZOYBXGYUSEKNF-UHFFFAOYSA-N 247.298 1.373 0 40 BDAB CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 224033547 XMTRPEYIALXYDZ-NXEZZACHSA-N 240.347 1.851 0 40 BDAB O=C(O)[C@H](O)C(F)(F)c1ccc(Cl)cc1 4334605 IGJXGJKGEGKRKI-ZETCQYMHSA-N 236.601 1.877 0 40 BDAB COc1nc(Nc2ccccn2)nc(OC)n1 4619541 RBLWFYDSLFSFMD-UHFFFAOYSA-N 233.231 1.027 0 40 BDAB O=Cc1c(C(F)(F)F)nc2ncccn12 20444268 PEHBSGPRXYKUER-UHFFFAOYSA-N 215.134 1.561 0 40 BDAB Cc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 13570786 IBHIMSDXHPVZAG-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB O=C(O)CCc1cnc(Br)s1 16383513 ADKBNDXHANBNJB-UHFFFAOYSA-N 236.090 1.923 0 40 BDAB CC(=O)CN1C(=O)COc2ccc(Cl)cc21 19620854 POOWZTAKXZWJRW-UHFFFAOYSA-N 239.658 1.654 0 40 BDAB COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1 19735788 YGSRMXVYSVSFBR-SCZZXKLOSA-N 239.246 1.108 0 40 BDAB O=C(O)CCCn1nnc(-c2ccccc2)n1 19817844 WSRYMQSWEWOMRO-UHFFFAOYSA-N 232.243 1.205 0 40 BDAB COc1ccc(OC)c(N(C)[C@@H](C)C(=O)O)c1 217927757 CPQIDIJGYJGWQK-QMMMGPOBSA-N 239.271 1.613 0 40 BDAB C[C@H](NC(=O)/C=C/c1cnn(C)c1)[C@@H]1CCCO1 27873891 PNLMYOLUPLOJKW-FANORHCKSA-N 249.314 1.117 0 40 BDAB O=C(NC1CC1)c1cc2ccccc2c(=O)[nH]1 29854893 RDGJTSSLTYNQCC-UHFFFAOYSA-N 228.251 1.420 0 40 BDAB N[C@H]1CCCN(Cc2c(F)cccc2F)C1 41027558 QSQNAXKHJLRDOC-VIFPVBQESA-N 226.270 1.888 0 40 BDAB in-vitro Fc1ccc(CN2CC[C@H]3CNC[C@H]32)cc1F 96054115 IKLAMFDVVCLFBA-GXFFZTMASA-N 238.281 1.759 0 40 BDAB Cc1cccc(NC(=O)CCCCC(=O)O)n1 4247213 GQJVEHZNRJBBPA-UHFFFAOYSA-N 236.271 1.974 0 40 BDAB COc1ccc2c(c1)S(=O)C(C)=C2N 33821868 ONRABSCOGQOQAR-UHFFFAOYSA-N 209.270 1.464 0 40 BDAB Cc1ccc(S(=O)(=O)O)c2ccncc12 116334736 AZSCMJRFIVXGCC-UHFFFAOYSA-N 223.253 1.790 0 40 BDAB COC(=O)NC[C@@H](OC)c1cccc(OC)c1 96389682 GSIVCLOQGZFROX-LLVKDONJSA-N 239.271 1.739 0 40 BDAB Cc1nccc(CNC(=O)c2ccccc2F)n1 38108045 KWTKMEZVNGNJSD-UHFFFAOYSA-N 245.257 1.854 0 40 BDAB Nc1cc2cccnc2nc1Br 40165663 PPIBGRCOGQNBRD-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB O=C(c1ccc(F)c(F)c1)n1ccnc1 68978 AEFONLJYVVAICQ-UHFFFAOYSA-N 208.167 1.850 0 40 BDAB C[C@@H](NC(=O)c1cccc(F)c1)C(=O)O 11888818 NRKREEHTBHHGRH-ZCFIWIBFSA-N 211.192 1.029 0 40 BDAB Cc1ccccc1[C@H]1CC(=O)NC(=O)N1 77297705 QIUFCOSAUFJKSH-SECBINFHSA-N 204.229 1.266 0 40 BDAB NC(=O)c1ccc[n+](CCc2ccccc2)c1 1634205 VZIZKTYOXXTZEF-UHFFFAOYSA-O 227.287 1.316 0 40 BDAB CCS(=O)(=O)C[C@@H](C)N(C)C(=O)C1CCC1 78676975 JKVHDPSEZRINFZ-SECBINFHSA-N 247.360 1.068 0 40 BDAB COc1cc(/C=C/CO)cc2c1OCO2 1895283 QSGMKFMIYYKIKX-NSCUHMNNSA-N 208.213 1.429 0 40 BDAB biogenic,in-vitro CCCN1CCN(C(=O)c2ccoc2)CC1 32873823 DVQYWBDJZPZWQS-UHFFFAOYSA-N 222.288 1.447 0 40 BDAB CNC(=O)CCOC(=O)c1cc(F)ccc1C 79014791 SDWIOADGRCTQHZ-UHFFFAOYSA-N 239.246 1.427 0 40 BDAB O=C(C[C@@H]1C=CCC1)N1CCC[C@@H](CO)C1 32819005 ZCZYNAYINDDSDV-VXGBXAGGSA-N 223.316 1.574 0 40 BDAB O=C(c1cn[nH]c1)c1cc(F)ccc1O 3285224 AIPGHCGSUWDJOL-UHFFFAOYSA-N 206.176 1.485 0 40 BDAB CN(C)CC[C@@]1(c2ccccc2)CCN(C)C1=O 4962469 OCLJHJJTJRUCLS-HNNXBMFYSA-N 246.354 1.738 0 40 BDAB CC(=O)O[C@@H]1C[C@@]23CCC(=O)[C@]2(CC3)C1 103942634 MBJGYHLAVUJWFC-USWWRNFRSA-N 208.257 1.841 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)c1ccncc1 21952203 CMAFVRLPPUKMJY-JTQLQIEISA-N 234.255 1.161 0 40 BDAB Cc1cc(C(F)(F)F)nn1CCC(N)=S 12394538 YBWBHYWNCQRCQY-UHFFFAOYSA-N 237.250 1.887 0 40 BDAB O=C(Cc1ccc2c(c1)CCO2)N1CCOCC1 54563888 QQVBKSMNNRTSPV-UHFFFAOYSA-N 247.294 1.023 0 40 BDAB O=C1CN(c2ncccc2C(F)(F)F)CCN1 47509187 JKOFJWXYVFKCSD-UHFFFAOYSA-N 245.204 1.037 0 40 BDAB CSc1nnc(C)n1NC(=O)C(C)(C)C 107873646 NWENXLVZINBYFA-UHFFFAOYSA-N 228.321 1.425 0 40 BDAB CCC(=O)CNC(=O)OCc1ccccc1 59970416 GQXXEURLDOMPBM-UHFFFAOYSA-N 221.256 1.892 0 40 BDAB COC(=O)CNC(=O)c1nccc2ccccc12 43513059 JGPCCPKPLALBSA-UHFFFAOYSA-N 244.250 1.138 0 40 BDAB Cc1nn(-c2ccc(F)cc2)c(O)c1CCO 100072240 YRVDDDNPQGUWTB-UHFFFAOYSA-N 236.246 1.560 0 40 BDAB CC(C)C[C@@H](N)C(=O)N(C)Cc1ccco1 35702144 IDTGMOSSOXBFFP-LLVKDONJSA-N 224.304 1.611 0 40 BDAB O=C(Nc1cccnc1)N1CCC[C@@H]1CO 58077977 UBWZXMLQVOZQOJ-SNVBAGLBSA-N 221.260 1.070 0 40 BDAB COC(=O)COc1ccc(/C=C/C(=O)O)cc1 20134198 RFINMPPJGLHZCR-QPJJXVBHSA-N 236.223 1.336 0 40 BDAB Cc1ccc(NS(=O)(=O)CCN)cc1C 11570251 QTTXNRIVQUFGGF-UHFFFAOYSA-N 228.317 1.004 0 40 BDAB COc1cc(OC)c(CCC(=O)O)c(OC)c1 2507922 LKDSCRCVTKEXRX-UHFFFAOYSA-N 240.255 1.730 0 40 BDAB CCc1ccc(C(=O)N2CC[C@H](CNC)C2)o1 91762654 QCBUKEFNBBOGCS-SNVBAGLBSA-N 236.315 1.524 0 40 BDAB COC(=O)c1c(C)nc2ccccc2c1N 39251453 IKDSWDBQIXGGQC-UHFFFAOYSA-N 216.240 1.912 0 40 BDAB NCCNC(=O)c1ccc(Br)cc1 13834265 NAZZZOYVGVVJEB-UHFFFAOYSA-N 243.104 1.138 0 40 BDAB CC(=O)Nc1ccccc1C(=O)NC(C)C 5381257 VTIYGAKHTXPZPW-UHFFFAOYSA-N 220.272 1.783 0 40 BDAB CC[C@@H](C)NCc1ccc2c(c1)n(C)c(=O)n2C 6662414 XUHZKEVRBHZZRE-SNVBAGLBSA-N 247.342 1.765 0 40 BDAB O=S(=O)(CCC1CC1)N1CCC2(CCC2)C1 92315616 GVMUBALDBVGZOY-UHFFFAOYSA-N 243.372 1.992 0 40 BDAB C[C@H]1CC[C@H](N)CN1Cc1ccccc1 68593140 JKSBJAIJUUQUJS-AAEUAGOBSA-N 204.317 1.998 0 40 BDAB in-vitro NC(=O)C[C@@H](O)c1cc(Cl)cc(Cl)c1 90820442 BQBJXGMMAQPPNL-MRVPVSSYSA-N 234.082 1.902 0 40 BDAB NCc1nc(COc2ccccc2)no1 19786188 VGBCZXPDRVSWCE-UHFFFAOYSA-N 205.217 1.107 0 40 BDAB NC(=O)CSc1ncnc2ccsc12 9501685 HJYRTRQVYYNBKS-UHFFFAOYSA-N 225.298 1.269 0 40 BDAB CC(C)C(=O)N(CCN(C)C)Cc1ccccn1 71885758 TVQDEBWHXUANPP-UHFFFAOYSA-N 249.358 1.628 0 40 BDAB CCCN1CCO[C@H](c2noc(C(C)C)n2)C1 95958114 JGCFJQWLBHSKND-JTQLQIEISA-N 239.319 1.976 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@H](C(=O)O)O1 95930029 ZLRZZFSVXLJZFW-ZYHUDNBSSA-N 235.283 1.361 0 40 BDAB CC(C)(C)COC(=O)CCc1nc[nH]n1 75110845 JTXFLLHLMFROGW-UHFFFAOYSA-N 211.265 1.327 0 40 BDAB CCC(=O)Nc1cc2nc(O)[nH]c2cc1N(C)C 408536386 WJWDSDGROPOBFR-UHFFFAOYSA-N 248.286 1.683 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccccc1F 67173318 PHKQMBKXMIDZOI-UWVGGRQHSA-N 223.247 1.302 0 40 BDAB Fc1ccc2c(c1)[C@@]1(COCCN1)CO2 306145417 DYTTYTMRVZMAFR-LLVKDONJSA-N 209.220 1.033 0 40 BDAB ClC1=Nc2ccccc2N2C=NN[C@@H]12 70503640 CFAJFUCUIDJOIW-SECBINFHSA-N 206.636 1.648 0 40 BDAB O=C(N1C[C@H]2CC[C@H]1[C@@H]1CNC[C@H]21)C(F)(F)F 536949436 SHJBFLHVIKVCEM-BGZDPUMWSA-N 248.248 1.005 0 40 BDAB O=C(O)CO[C@H]1CCCN(Cc2ccccc2)C1 79390244 SELQQDOFIWDOSV-ZDUSSCGKSA-N 249.310 1.752 0 40 BDAB Cc1cc(N(C)C)nc(C2CCNCC2)n1 72187592 GYHABFROEBNYRY-UHFFFAOYSA-N 220.320 1.318 0 40 BDAB c1coc(CN2CCN[C@@H]3CCCC[C@H]32)c1 218828313 IEYUBRTWVMCPLT-CHWSQXEVSA-N 220.316 1.996 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1c[nH]c(=O)cc1C 72218175 XFHZKICJZSZXCY-GFCCVEGCSA-N 234.299 1.757 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@H]2CO)cc1 217991759 BBAUSCWHVOSTKZ-KOLCDFICSA-N 226.297 1.150 0 40 BDAB CC(C)N(C)C1CCC(NCC(=O)O)CC1 79419756 ACCKOIBVQPZXOE-UHFFFAOYSA-N 228.336 1.312 0 40 BDAB Cc1cccc(Cn2cnc(C(=O)O)c2)c1 71519599 PAHXXKJJJXPREK-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB COC(=O)c1cc(-n2cnnc2)ccc1Cl 70461725 ICMJOKOEMMTADI-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB CCOCC(=O)NC[C@@](C)(O)c1cccs1 75872981 LKGSICAARHFJDB-LLVKDONJSA-N 243.328 1.108 0 40 BDAB C[C@](F)(C(F)F)[C@@](F)(C(=O)O)N(F)F 71606598 PTLIJFYEFDUQGQ-CRCLSJGQSA-N 225.088 1.801 0 40 BDAB CC(C)(C)OC(=O)N(C[C@@H]1CCNC1)C1CC1 79437689 PQGSIZQTHUKZTK-SNVBAGLBSA-N 240.347 1.995 0 40 BDAB O[C@H]1CCN2CCc3ccccc3[C@@H]2C1 328578609 QMCKKUCKZKOOOF-AAEUAGOBSA-N 203.285 1.741 0 40 BDAB CCOc1cccc2ccc(NN)nc12 41671396 AASQAMSAPXSHBR-UHFFFAOYSA-N 203.245 1.919 0 40 BDAB O=C(O)[C@H]1CC[C@H](Cc2ccc(O)cc2)N1 83019849 HZFALGIPQCZOPU-MWLCHTKSSA-N 221.256 1.140 0 40 BDAB Cc1cc(C(N)=O)sc1Br 81557215 HUXQMSWPHULFRN-UHFFFAOYSA-N 220.091 1.918 0 40 BDAB O=C(Nc1ccc2c(c1)OCCO2)c1cnco1 82336398 MPCLPKDCLMLOSJ-UHFFFAOYSA-N 246.222 1.698 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1ccc2c(c1)CC(=O)N2 89920503 HABQUOUCNKBWBN-GZMMTYOYSA-N 244.294 1.453 0 40 BDAB COc1nn(C)c2ccc(OC[C@H](C)O)cc12 225771832 XCVHDWKMWSCKGV-QMMMGPOBSA-N 236.271 1.342 0 40 BDAB Cc1cnc(CN2CCNCC2)c(C)c1Cl 83134557 SXCHCTCUHVDLLC-UHFFFAOYSA-N 239.750 1.757 0 40 BDAB c1nc(NC2CC2)cc(OC2CCNCC2)n1 44029923 LTDADSGDZPYWIN-UHFFFAOYSA-N 234.303 1.182 0 40 BDAB CC(=O)c1cccc(C2=CCS(=O)(=O)C2)c1 225770024 UAFQQFWGTBWJSO-UHFFFAOYSA-N 236.292 1.701 0 40 BDAB Nc1nc(/C=C/c2ccc(F)cc2)n[nH]1 40227605 DHNPEJDOQWVPPG-ZZXKWVIFSA-N 204.208 1.696 0 40 BDAB CCCC[Si](C)(COC(N)=O)COC(N)=O 195770021 HZVDZDWVQDOISX-UHFFFAOYSA-N 248.355 1.134 0 40 BDAB O=C(CC1OCCO1)c1cccnc1Cl 85652272 UQIFMNQCHQAPNC-UHFFFAOYSA-N 227.647 1.681 0 40 BDAB CC(C)OCCCN1CCN[C@H]2CCC[C@@H]21 225716042 SHGHLIYBOOHATO-STQMWFEESA-N 226.364 1.628 0 40 BDAB CN(C(=O)[C@@]1(C)CC1(F)F)[C@@H]1CCOC1 335171578 VAJYHDXOYKHEDT-VXNVDRBHSA-N 219.231 1.279 0 40 BDAB OC[C@@H](CNc1ccccn1)Cc1ccccn1 96455828 SPBVDQIQABUXOF-GFCCVEGCSA-N 243.310 1.740 0 40 BDAB C1CNC[C@@]2(C1)C[C@@H](OCC1CC1)CO2 96223609 AQODFIDQIAZJLK-VXGBXAGGSA-N 211.305 1.324 0 40 BDAB COC[C@H](C)NC[C@@](C)(O)c1ccc(F)cc1 90890935 YFGYGTMUPJSECE-GXFFZTMASA-N 241.306 1.658 0 40 BDAB O=C(N[C@H]1CC=CCC1)[C@H]1CC(=O)N(C2CC2)C1 98012508 ADONLFNLVSMKMB-QWRGUYRKSA-N 248.326 1.222 0 40 BDAB O=C(O)c1ccn(CC(F)(F)C(F)(F)F)n1 96509072 PUQGVDCRDGMRCY-UHFFFAOYSA-N 244.119 1.779 0 40 BDAB CCOC(=O)c1cccc(C(=O)COC)c1 259948899 ACVOJNBOUHHVJF-UHFFFAOYSA-N 222.240 1.692 0 40 BDAB Cc1cc([C@H]2CCCN2CC(N)=O)ccn1 257288949 PWJZFPGQYTWDCF-LLVKDONJSA-N 219.288 1.012 0 40 BDAB Cc1cc(CNc2ccn(C(F)F)n2)n(C)n1 256052353 MZIVGKZJUSUKSD-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB Cc1cccc(OC[C@@]2(O)CCCNC2)c1 383836776 WKYRBXDBYBKCIT-CYBMUJFWSA-N 221.300 1.488 0 40 BDAB CCCNC(=O)Nc1cccc(C(=O)NC)c1C 44177613 USWBIDWETMZSAX-UHFFFAOYSA-N 249.314 1.886 0 40 BDAB COC(=O)c1ccc(CC(=O)O)c(C)c1 44374096 VCRYFPSMXFXRIO-UHFFFAOYSA-N 208.213 1.409 0 40 BDAB Cc1ccccc1NC(=O)NCC1(CO)CC1 49030181 JQXMFNFYRMYPCA-UHFFFAOYSA-N 234.299 1.889 0 40 BDAB O=C1NCc2ncc(Br)cc21 84308426 OQBWNLYBVXMBDO-UHFFFAOYSA-N 213.034 1.088 0 40 BDAB in-vitro O=S(=O)(c1cccs1)N1CCCO1 96501445 ZQKLZZJTRGSAFG-UHFFFAOYSA-N 219.287 1.074 0 40 BDAB CCN(CC)CCCN1CC[C@@H](O)[C@H](C)C1 191840958 JBUVYFZUJLISHT-CHWSQXEVSA-N 228.380 1.421 0 40 BDAB CC(=O)O[C@H](CCc1ccccc1)C(=O)O 21304154 IRUYOQOUDJZKEH-LLVKDONJSA-N 222.240 1.636 0 40 BDAB in-vitro Cc1cc([C@H]2CCCN2CCC(=O)O)nn1C 12398755 UIJYNJSGLVSOLS-LLVKDONJSA-N 237.303 1.340 0 40 BDAB Cc1cc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)[nH]n1 16973644 UBDSOYUMWWSHFM-IUCAKERBSA-N 249.270 1.324 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCCN1 19409010 UAFCJOXCQNMXMP-LBPRGKRZSA-N 236.290 1.584 0 40 BDAB Cc1nc([C@H]2CCCCN2)nc2c1CC(=O)N2C 19695376 VJJYBJLSNBYKPT-SNVBAGLBSA-N 246.314 1.119 0 40 BDAB COCCS(=O)(=O)NC1CCCCCC1 36181415 KMGQIFQDMLCWSD-UHFFFAOYSA-N 235.349 1.275 0 40 BDAB C[C@@H]1COCCN1C(=O)c1cc(C2CC2)[nH]n1 29915042 CJGLKETYOVPWSN-MRVPVSSYSA-N 235.287 1.148 0 40 BDAB CC[C@@H](C(=O)OC)N1C[C@H](C)O[C@H](C)C1 22123228 KKMJLMSDDAULKG-AEJSXWLSSA-N 215.293 1.047 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)CCO2 32795041 GYYKFHPWPYMIDE-LBPRGKRZSA-N 247.294 1.530 0 40 BDAB O=C(c1ccoc1)N1CC[C@H](c2ncon2)C1 240178550 YZSUAYHUYOATPE-QMMMGPOBSA-N 233.227 1.292 0 40 BDAB COC(=O)c1cc(P(C)(C)=O)ccc1N 1857786196 BAGSDYOZBNKRHQ-UHFFFAOYSA-N 227.200 1.303 0 40 BDAB COC(=O)c1cc(NC(=O)C(F)(F)F)co1 1565504599 NIFWRKXXEPGOFP-UHFFFAOYSA-N 237.133 1.567 0 40 BDAB Cc1ncsc1C(=O)N(C)[C@H]1COC[C@H]1F 585297732 JSLMBDPYZYRJPC-SFYZADRCSA-N 244.291 1.260 0 40 BDAB CN(C)[C@@H]1CCC[C@H]1Oc1ccc2nccn2n1 585650833 GCKXONNVNXTBOH-GHMZBOCLSA-N 246.314 1.591 0 40 BDAB CCc1ccc(C(=O)NCCCOC)o1 40082780 ODQJJIWYBLCKMR-UHFFFAOYSA-N 211.261 1.608 0 40 BDAB CCc1ccc(C(=O)NC[C@@H](C)N(C)C)cc1 46275450 QCDZFLFYOFTMKO-LLVKDONJSA-N 234.343 1.929 0 40 BDAB CCCC(CCC)SCCS(N)(=O)=O 76019266 PDMFNZRXELFVKB-UHFFFAOYSA-N 239.406 1.977 0 40 BDAB CN(C)C(=O)c1cncn1-c1ccccc1 32719859 LTOCTTOEYWORDZ-UHFFFAOYSA-N 215.256 1.574 0 40 BDAB CCOC(=O)c1nnc(SC)nc1SC 1714713 SQXQPUUOZNZGQO-UHFFFAOYSA-N 245.329 1.492 0 40 BDAB Nc1ccc2c(c1)[C@@H](O)c1cccc(N)c1-2 1569608 VYYBCFUXEWXVBO-ZDUSSCGKSA-N 212.252 1.913 0 40 BDAB O=C1NC(=O)[C@@]2(CCC[C@H]2Cc2ccccc2)N1 1665211 VLOFZEWFSFZIQX-FZMZJTMJSA-N 244.294 1.607 0 40 BDAB CCCCO[C@H](C)COC[C@H](C)OC[C@@H](C)O 1680755 LMDORHNSEVUFHU-UPJWGTAASA-N 248.363 1.994 0 40 BDAB NNC(=S)Nc1ccc(Br)cc1 2169719 ACKSCWQUPJXVIC-UHFFFAOYSA-N 246.133 1.609 0 40 BDAB COCc1cccc(C(=O)Nc2ccn(C)n2)c1 32900121 HQBDRQCYRRCFKY-UHFFFAOYSA-N 245.282 1.819 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@@H](C(F)(F)F)C1 32913311 VIEMGMBRZNRVFU-SSDOTTSWSA-N 247.220 1.824 0 40 BDAB Cc1ccc(NC2=CC(=O)N(C)C2=O)cc1 6613697 ZFWARUPXYMGBHH-UHFFFAOYSA-N 216.240 1.289 0 40 BDAB CN(C)[C@H]1CC[C@H](N(CCN)C2CC2)CC1 100178502 NLGHULVJSHLZHJ-TXEJJXNPSA-N 225.380 1.282 0 40 BDAB CCn1nnnc1NCc1ccccc1OC 8340158 CNALBWGOTBPRTA-UHFFFAOYSA-N 233.275 1.314 0 40 BDAB Cn1cc(COc2ccc(N)cc2F)cn1 12395411 SPOGLMBNECXWBP-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB Cc1ccc(CC(=O)Nc2ncccn2)cc1 795319 KWCGCNCZGAXOFG-UHFFFAOYSA-N 227.267 1.966 0 40 BDAB Cn1cc(NC(=O)c2ccccn2)cn1 47530281 BCWMSFORKSFHRZ-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CCCCN(CN(CCCC)[N+](=O)[O-])[N+](=O)[O-] 3159482 AUFRLGRXDHXICR-UHFFFAOYSA-N 248.283 1.532 0 40 BDAB Cc1ccc(CN2C(=O)CSCC2=O)cc1 1391647 URTJEMJWQWYPFO-UHFFFAOYSA-N 235.308 1.597 0 40 BDAB O=C1CCCC[C@H]1Sc1nnnn1C1CC1 35045154 OLSKZSLAKASRFB-SECBINFHSA-N 238.316 1.612 0 40 BDAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 1674924 XBVKEJXBZSEZMZ-NSHDSACASA-N 238.674 1.785 0 40 BDAB in-vitro O=C(O)c1cc(C(=O)O)c2cccc(F)c2n1 26383324 PADOPEMYRMEZCV-UHFFFAOYSA-N 235.170 1.770 0 40 BDAB CCN(C(=O)CC[C@@H]1CCCO1)C1CC1 69415864 VGLRZUHXILUGDF-NSHDSACASA-N 211.305 1.957 0 40 BDAB CCO[C@@H](C)C(=O)NCCc1ccsc1 57996609 CHODQYAXYGYLNT-VIFPVBQESA-N 227.329 1.832 0 40 BDAB Cc1cccc(C)c1NC(=O)Cn1nnnc1C 59488312 OTUMBGNTSAIRQF-UHFFFAOYSA-N 245.286 1.237 0 40 BDAB Cc1cc(C)cc(NC(=O)CCn2cncn2)c1 10816648 OSXVWBFSFCDLBH-UHFFFAOYSA-N 244.298 1.924 0 40 BDAB CC(C)=CC(=O)O[C@H](C)C(=O)Nc1ncccn1 11240052 DQNPVTHBXWLNIX-SECBINFHSA-N 249.270 1.313 0 40 BDAB c1nc(NC[C@@H]2CCCOC2)c2cn[nH]c2n1 48325380 IAFITKOQKYINAU-QMMMGPOBSA-N 233.275 1.191 0 40 BDAB CC(C)c1cccc2c1OCC[C@H](N)[C@@H]2O 62610695 HWSLSDIQOFADNF-NWDGAFQWSA-N 221.300 1.953 0 40 BDAB CNC(=O)CN(C)c1nc2ccccc2s1 13013249 CAXDLZJEHWVERA-UHFFFAOYSA-N 235.312 1.479 0 40 BDAB COC(=O)Cc1cn2ccc(C)cc2n1 70451577 PTBRGAAZHKQIMW-UHFFFAOYSA-N 204.229 1.358 0 40 BDAB Cc1cc(N[C@@H]2OC(=O)c3ccccc32)n[nH]1 6400063 WFMPORCEPVZMOZ-LLVKDONJSA-N 229.239 1.999 0 40 BDAB Cc1cc(O)c2c(C)c(CC(=O)O)c(=O)oc2c1 5547097 RHUMIIZFEHDIKT-UHFFFAOYSA-N 248.234 1.743 0 40 BDAB biogenic CC(C)(C)OC(=O)N[C@@H]1CCN(CC2CC2)C1 67800943 GOLIFRGHZSFNBN-LLVKDONJSA-N 240.347 1.995 0 40 BDAB c1ccc(N2CCN(c3ncccn3)CC2)nc1 8177726 ANPLORFHDCLSCW-UHFFFAOYSA-N 241.298 1.198 0 40 BDAB COc1ccc2c(c1)NCC[C@H]2C(=O)O 71482087 ROMMLNBJHFTRLG-SECBINFHSA-N 207.229 1.679 0 40 BDAB Cc1cc2nc(COCC(=O)O)[nH]c2cc1C 19737143 WQCAQKPXPYEKTE-UHFFFAOYSA-N 234.255 1.781 0 40 BDAB Cc1ccccc1C(=O)N[C@H](CO)C(C)C 19781315 SBNHZRXEKNRXQA-GFCCVEGCSA-N 221.300 1.742 0 40 BDAB CCc1noc([C@@H](C)Sc2ncnn2C)n1 97113939 SAMFVHUUMAODIN-ZCFIWIBFSA-N 239.304 1.614 0 40 BDAB COC(=O)CNCc1ccc(F)c(F)c1 19885212 QPDLYSHXQDSWJI-UHFFFAOYSA-N 215.199 1.227 0 40 BDAB in-vitro Cc1ccccc1CC(=O)Nc1nnc(C)n1C 97107908 HLXPHIRIYDKMBV-UHFFFAOYSA-N 244.298 1.613 0 40 BDAB Cc1cc(NC(=O)C2CCOCC2)sn1 72311706 CFBLMNXPNQKSAZ-UHFFFAOYSA-N 226.301 1.817 0 40 BDAB CN1CCC[C@@H](CO)[C@H]1c1cccnc1 110754795 PEGYGTJMLPKERQ-NWDGAFQWSA-N 206.289 1.457 0 40 BDAB Cn1cc(C(=O)C(=O)NC2CCCCC2)cn1 84317322 AOHRNZGVRYRQKW-UHFFFAOYSA-N 235.287 1.052 0 40 BDAB COc1ccc(Cn2ccnn2)c(Cl)c1 128025826 CGWZDKIIXBASOD-UHFFFAOYSA-N 223.663 1.988 0 40 BDAB COc1cccc(CC(=O)N2CCC[C@H](O)C2)c1 32720061 LMNUBCNCWHCWEU-LBPRGKRZSA-N 249.310 1.221 0 40 BDAB CCCNC(=O)CN1CCS[C@H](CC)C1 76073824 YCJDSPYWZDDWFK-SNVBAGLBSA-N 230.377 1.340 0 40 BDAB O=c1[nH]c(CSCCO)nc2ccccc12 35188665 RAKHQKUBLXEOLB-UHFFFAOYSA-N 236.296 1.149 0 40 BDAB CNc1cc([C@H]2CCN(C(C)=O)C2)nc(C)n1 72187571 HEHMYWKLHNXYLY-JTQLQIEISA-N 234.303 1.163 0 40 BDAB Cc1ccnc(N(C)[C@H]2CCCC[C@H]2O)n1 252919800 DXWGVLPCRXEJOO-WDEREUQCSA-N 221.304 1.525 0 40 BDAB O=C(O)CCOC(=O)c1ccccc1C(=O)O 77311440 OSXPVFSMSBQPBU-UHFFFAOYSA-N 238.195 1.016 0 40 BDAB in-vitro CC(C)C(=O)N1CC[C@H](c2ccnc(N)n2)C1 72187753 AWMRBYOBXPUTCH-VIFPVBQESA-N 234.303 1.031 0 40 BDAB CN(C)c1ncc(-c2cnccn2)c(C2CC2)n1 72398176 HZRIBXXGOQDFJC-UHFFFAOYSA-N 241.298 1.877 0 40 BDAB c1ccc(CN2CC3(CCNCC3)C2)cc1 38530197 JMPAPQYBLUHNQT-UHFFFAOYSA-N 216.328 1.872 0 40 BDAB CC(C)(c1ccccc1)c1n[nH]c(N)n1 48630470 JHZCVUFASGOSKD-UHFFFAOYSA-N 202.261 1.713 0 40 BDAB NC(=S)Nc1ccc(C(=O)N2CCCC2)cc1 85389740 QFAKPBZBSKLYIV-UHFFFAOYSA-N 249.339 1.578 0 40 BDAB O=C(O)[C@H](CN1CCOCC1)c1ccccc1 41265482 BKDMEABBPCDADM-GFCCVEGCSA-N 235.283 1.187 0 40 BDAB CCOC(=O)c1c(Br)n[nH]c1O 225809195 VSMNWJKOTXTRTJ-UHFFFAOYSA-N 235.037 1.055 0 40 BDAB COC(=O)c1cc(OC)cc2nc(C)oc12 43827860 SXNVRFXHFVPWQM-UHFFFAOYSA-N 221.212 1.931 0 40 BDAB CC(C)Cn1c(=O)[nH]c2ccsc2c1=O 45949996 RDIYAEARSAMCQF-UHFFFAOYSA-N 224.285 1.407 0 40 BDAB O=c1[nH]nc2c(Br)c(Cl)ccn12 90495105 DXIPFNBSDUDZFX-UHFFFAOYSA-N 248.467 1.439 0 40 BDAB CCOC(=O)c1ccc2[nH]cc(CO)c2c1 84882052 GFJMOYTZIJUOSJ-UHFFFAOYSA-N 219.240 1.837 0 40 BDAB Nc1c(F)cncc1I 95932949 JVHONSWNPIKPFS-UHFFFAOYSA-N 238.003 1.408 0 40 BDAB Fc1cccc(CN[C@@H]2CCCNC2)c1 95067823 SRKONTQQZJMAAS-GFCCVEGCSA-N 208.280 1.667 0 40 BDAB CCS[C@@H]1CC[C@]1(O)CNC(=O)C=C(C)C 96450744 JOZHBIZXYWFNTI-PWSUYJOCSA-N 243.372 1.715 0 40 BDAB NS(=O)(=O)CCCSCc1ccco1 96416320 RRRXEPQHNASFEW-UHFFFAOYSA-N 235.330 1.191 0 40 BDAB O=C(CC1CC1)N1CC[C@H]2CC[C@@H](C1)N2 96058546 DKZSNTZQHPPNNA-MNOVXSKESA-N 208.305 1.139 0 40 BDAB CCO[C@@H]1C[C@H](NS(C)(=O)=O)C12CCCC2 98013707 SQCGMMIKZBNNMT-VHSXEESVSA-N 247.360 1.273 0 40 BDAB CCN(CC)C[C@H]1CN(C)Cc2cncn21 248095873 CXYOQJABGTYGBG-GFCCVEGCSA-N 222.336 1.211 0 40 BDAB c1ccc(CO[C@@H]2CSC3(CNC3)C2)nc1 253595570 GGSYQTGPOJYPQH-NSHDSACASA-N 236.340 1.446 0 40 BDAB C[C@@H]1CCCCN1CC(=O)NCc1ccco1 14193866 IIPICKOAUKZIDI-LLVKDONJSA-N 236.315 1.770 0 40 BDAB COc1ccc2c(c1)[C@H](CC(=O)O)CO2 32190094 NZHDKXOGTJCWHE-SSDOTTSWSA-N 208.213 1.646 0 40 BDAB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)N 72208922 CCDGWMGDQSLCED-BDAKNGLRSA-N 216.325 1.883 0 40 BDAB CC(=O)OCC(=O)c1ccc(C)c(F)c1 394508688 IOMOOVQSUXWSQJ-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB C[C@H]1C=C(N)CN(Cc2ccccc2)C1 953004176 XUKLOSSROGRPBS-NSHDSACASA-N 202.301 1.981 0 40 BDAB c1[nH]nc2c1[C@H]1CC[C@@H](C2)C12OCCO2 575425864 ZBZGFVPACAHQLX-IONNQARKSA-N 206.245 1.203 0 40 BDAB O=C([C@@H]1CC12CCC2)N1Cc2cncnc2C1 655125985 GCHPBPJXZPHAOB-JTQLQIEISA-N 229.283 1.509 0 40 BDAB COc1ccc(C(=O)N2CCOCC2)cc1C 14292023 OCWNBWYANVDVDB-UHFFFAOYSA-N 235.283 1.476 0 40 BDAB Cc1ccc(C(=O)NC[C@H](C)N(C)C)o1 46274699 FWWNRBJFYTWDSR-QMMMGPOBSA-N 210.277 1.268 0 40 BDAB COC(=O)[C@H](N)C1CCC(F)(F)CC1 91691742 QORDREFHKFOQOC-SSDOTTSWSA-N 207.220 1.312 0 40 BDAB Cn1ccnc1C(=O)c1cccc(F)c1 41041735 SZILLIUUSIODKS-UHFFFAOYSA-N 204.204 1.790 0 40 BDAB in-vitro CN(C)CCCN1C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1 104373897 ILVRZDGATWCZSB-XDQVBPFNSA-N 220.360 1.692 0 40 BDAB CC(=O)CC(=O)OCCN(C)Cc1ccccc1 2545263 HPHPTGDPZSEYMB-UHFFFAOYSA-N 249.310 1.641 0 40 BDAB in-vitro NC(=O)c1ccccc1[C@H]1CCCNC1 143052331 HUHDIXQQKGYBMP-VIFPVBQESA-N 204.273 1.253 0 40 BDAB O=C1CCC[C@H](c2cnc(O)nc2O)C1 261507582 KAXJCQYEUPWIDR-LURJTMIESA-N 208.217 1.115 0 40 BDAB in-vitro O=C1CCN(Cc2ccccc2)C[C@@H]1CO 12648960 VTYYMGLCWOHJQM-GFCCVEGCSA-N 219.284 1.070 0 40 BDAB NCCc1c(Br)cncc1[N+](=O)[O-] 165541930 NWGNVNWONCDTDL-UHFFFAOYSA-N 246.064 1.254 0 40 BDAB CC(C)NC(=O)[C@]12CC=CCN[C@H]1CCC2 19449744 KHPFYSZRLYHTID-AAEUAGOBSA-N 222.332 1.599 0 40 BDAB O=C(NCCc1ccco1)c1ccoc1 12893037 IFBLXZPPZRXWAF-UHFFFAOYSA-N 205.213 1.845 0 40 BDAB CC(C)C[C@H](N)C(=O)N(C)[C@@H]1CCSC1 37175074 UOHQYWMZEIRKRG-ZJUUUORDSA-N 230.377 1.324 0 40 BDAB CNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 12903585 OCTVVJLNOYGKHN-UHFFFAOYSA-N 248.326 1.460 0 40 BDAB Cc1nc(CN2CCc3sccc3C2)no1 154783040 FNKZNKXNPHNIEZ-UHFFFAOYSA-N 235.312 1.998 0 40 BDAB CSCC[C@@H](O)CNC(=O)NC(C)(C)C 1775968333 ZGFSXRLQWKYOHY-MRVPVSSYSA-N 234.365 1.198 0 40 BDAB CCC[C@](C)(CO)COC(=O)NC(C)C 5843368 CYKYMRWEPMUFSS-LLVKDONJSA-N 217.309 1.920 0 40 BDAB in-vitro CCCC(=O)N1CCCN([C@H]2CCOC2)CC1 367529807 VKCQYLPEZCDANZ-LBPRGKRZSA-N 240.347 1.110 0 40 BDAB O=C(NCC(F)(F)F)c1ccncc1 40460034 HWMPMAKIJQPFAN-UHFFFAOYSA-N 204.151 1.374 0 40 BDAB COC(=O)[C@]1(O)CCCN(Cc2ccccc2)C1 50974634 UBXOGDCEHWDILC-AWEZNQCLSA-N 249.310 1.187 0 40 BDAB in-vitro NN1Cc2cc(C(F)(F)F)ccc2NC1=O 1857794731 NUXIDGHXQBJNAU-UHFFFAOYSA-N 231.177 1.927 0 40 BDAB Nc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1 11848871 XWMFTROGIQNEDD-UHFFFAOYSA-N 229.161 1.524 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@H]1CCCCN1 37083409 YQYBCJAUKBYARM-NWDGAFQWSA-N 224.348 1.920 0 40 BDAB CN1CC[C@@H](NC[C@@H]2C[C@H]3C=C[C@H]2C3)C1=O 102334978 SGAGZXMYQDJGSJ-FIQHERPVSA-N 220.316 1.019 0 40 BDAB O=C(O)[C@@H]1C[C@@H](c2ccccc2)C(=O)O1 1753197 URLJMITWYUZHGP-IUCAKERBSA-N 206.197 1.170 0 40 BDAB CNC(=O)COc1ccc(F)cc1Cl 41103739 SMBNGANQFLQYJS-UHFFFAOYSA-N 217.627 1.604 0 40 BDAB C[C@H](S[C@H]1C[C@@H](C)OC1=O)[C@@H](C)O 79074834 MOEAFLAZZGOFBL-NGJRWZKOSA-N 204.291 1.193 0 40 BDAB CC[C@@H](C)Sc1nc(N)nc2[nH]cnc12 4430634 MOHMZIIRFFCLKF-RXMQYKEDSA-N 223.305 1.826 0 40 BDAB Cn1cc(/C=C\C(=O)O)c2nccnc21 4771502 FAGGMKVQLVEUSB-IHWYPQMZSA-N 203.201 1.066 0 40 BDAB c1ccc(CN2C[C@H]3CNC[C@H]2C3)cc1 106574695 JRNWPTBCYCKVRR-CHWSQXEVSA-N 202.301 1.480 0 40 BDAB COC(=O)/C(=C\N(C)C)c1cc(C)no1 103016696 OSWISKJIVLZNQX-VURMDHGXSA-N 210.233 1.059 0 40 BDAB CC(C)OC(=O)[C@@H]1[C@@H](C)C[C@]2(C)C[C@H]1C(=O)O2 526177 ATRYNTYJVRXRKI-DCJFZGGZSA-N 240.299 1.916 0 40 BDAB biogenic CSc1cccc(N2CCNCC2)c1 37396333 XCMHZUWCZNJMKA-UHFFFAOYSA-N 208.330 1.818 0 40 BDAB O=C1NC(=O)/C(=C/c2ccc(O)c(Cl)c2)N1 100460153 NTGFRCCWVXVTOT-DAXSKMNVSA-N 238.630 1.226 0 40 BDAB Cc1cc(C)cc(C[C@@H](C(=O)O)N(C)C)c1 57514088 UNPNOVKXSLTWPH-LBPRGKRZSA-N 221.300 1.861 0 40 BDAB CCCCNC(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 103852412 WLEGEGSGFTYHMK-DAWVFNFOSA-N 237.299 1.100 0 40 BDAB COCCNC(=O)N(C)[C@H]1CCc2ccccc21 42842628 ZPSHYYZLRBHBQR-ZDUSSCGKSA-N 248.326 1.962 0 40 BDAB Cc1cccc(CNC(=N)NCC(C)C)n1 52042357 BEYMLEUDDIUBNU-UHFFFAOYSA-N 220.320 1.660 0 40 BDAB FC(F)(F)c1cccc(Cc2nnn[nH]2)c1 26513178 ZZPVHEHRMSJQRS-UHFFFAOYSA-N 228.177 1.809 0 40 BDAB Fc1cccc(OCCN2CCOCC2)c1 48056377 UBXHUKIJXIMQFD-UHFFFAOYSA-N 225.263 1.537 0 40 BDAB O=C(c1ccco1)N1CCC[C@@H](n2cncn2)C1 72272223 DANZZWMPIKQQMR-SNVBAGLBSA-N 246.270 1.348 0 40 BDAB O=C1[C@H]2CCCN2C(=O)N1Cc1ccccc1 36393346 BTCMICVLQKKEDH-LLVKDONJSA-N 230.267 1.613 0 40 BDAB O=C(NC1CCCC1)c1cnn2cccnc12 12987978 GYPLPRQDKGZXRW-UHFFFAOYSA-N 230.271 1.402 0 40 BDAB O=C(NC1CCNCC1)c1ccccc1Cl 20271988 SUEMDZHVXHHAMM-UHFFFAOYSA-N 238.718 1.822 0 40 BDAB Nc1cccnc1OCC(F)(F)C(F)F 20517805 NPCNENFBRXVUTR-UHFFFAOYSA-N 224.157 1.943 0 40 BDAB CS(=O)(=O)N(Cc1ccc(F)cc1)C1CC1 70247542 DGDGXAVVLUERQG-UHFFFAOYSA-N 243.303 1.750 0 40 BDAB O=C(COCC(F)(F)F)Nc1cccnc1 65610030 BYDUGWVSZKRVAA-UHFFFAOYSA-N 234.177 1.599 0 40 BDAB O=C(NCc1ccccc1F)c1ccc[n+]([O-])c1 14683157 LDGFUWLGLKQVRN-UHFFFAOYSA-N 246.241 1.389 0 40 BDAB O=C(Nc1ccccn1)C1CCNCC1 19411724 KZJVTRDVQOZWCX-UHFFFAOYSA-N 205.261 1.020 0 40 BDAB in-vitro O=C(O)c1cc2c(s1)CCCNC2=O 84305711 UUNJRKCFBPMOQA-UHFFFAOYSA-N 211.242 1.122 0 40 BDAB O=C(CO)NC1(Cc2ccccc2)CCCC1 97375063 SRFLDPXKPGZFQT-UHFFFAOYSA-N 233.311 1.650 0 40 BDAB Cc1ccc(C(=O)N2CCCNCC2)cc1 19679936 RHXZEDYKRDPAOY-UHFFFAOYSA-N 218.300 1.431 0 40 BDAB in-vitro C[C@H](CO)CNc1nccnc1Cl 83387679 JBAQFJSFPFSAAW-LURJTMIESA-N 201.657 1.170 0 40 BDAB O=C(O)c1cn(Cc2ccccc2F)cn1 71522188 DEEUZCMQDLUSRM-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CC(C)[C@H](C)N(C(=O)CCNC(N)=O)C1CC1 95985725 MOESOXBJWZPBGA-VIFPVBQESA-N 241.335 1.080 0 40 BDAB Cc1cnc(NC(=O)NCC[C@@H](C)O)s1 89702438 VZFWHUASQGVXAG-ZCFIWIBFSA-N 229.305 1.344 0 40 BDAB Cc1noc(COc2ccc(C=O)cc2)n1 20253967 UDUBGWDZNCCFIF-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB COc1ncccc1CNC(=O)[C@H]1C[C@@H]1C 30307543 PXYPYRDXLXBYJE-WPRPVWTQSA-N 220.272 1.362 0 40 BDAB CC(=O)N1CCC(c2nccc(C)n2)CC1 72187711 RBNJDMAAELMNSV-UHFFFAOYSA-N 219.288 1.511 0 40 BDAB CC1(C)c2cc(F)ccc2N[C@@H]1C(N)=O 218696188 DCYHTXVNRATZOU-SECBINFHSA-N 208.236 1.383 0 40 BDAB CNCc1cc2cccc3c2n(c1=O)[C@H](C)C3 36644000 IXAGTAMVYLXFDV-SECBINFHSA-N 228.295 1.838 0 40 BDAB CN(C)c1ccc([C@H]2CCCN2C)cn1 72212581 GTLAIPDLSVFKSX-LLVKDONJSA-N 205.305 1.914 0 40 BDAB O=C(Cc1ccccc1C(=O)O)Nc1ccon1 71284940 XLNJQUZROOWZHR-UHFFFAOYSA-N 246.222 1.554 0 40 BDAB CC(C)N(C(=O)[C@H](C)N)[C@H](C)c1nccs1 79436385 XLQOPXWGRQOJGM-DTWKUNHWSA-N 241.360 1.788 0 40 BDAB COc1ccccc1-n1cncc1C(=O)O 39320520 RCIGXQOOKOSWEI-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB COc1ccc2c(c1)c(=O)c1c(n2C)CCNC1 72221277 VEJBKSIVGPJNJV-UHFFFAOYSA-N 244.294 1.193 0 40 BDAB NC(=O)Cc1ccccc1NC(=O)NCC1CC1 45725573 ALOKONHFUUIRJI-UHFFFAOYSA-N 247.298 1.246 0 40 BDAB CCS(=O)(=O)CC(=O)c1cccc(Cl)c1 81907163 UYDWDIGZSBWIOS-UHFFFAOYSA-N 246.715 1.957 0 40 BDAB CCOCc1cc(C(=O)NC)ccc1OCC 224691631 JJKDMBCPXABXDL-UHFFFAOYSA-N 237.299 1.981 0 40 BDAB COc1ccc(C(=O)CCCCC(=O)O)cn1 43210590 MBAHQQIZBLYWFN-UHFFFAOYSA-N 237.255 1.918 0 40 BDAB CN1C[C@H](C(=O)NC2CC2)[C@H](c2ccccc2)C1 230104173 RBQPCKGABHTGPA-KBPBESRZSA-N 244.338 1.610 0 40 BDAB CC(=O)OCC1(COC(C)=O)CC1(F)F 96515576 HHFRIKVEUQXMBO-UHFFFAOYSA-N 222.187 1.138 0 40 BDAB CCn1ncc(CN(C)CCCCN)c1C 96523770 XUDBXVMTCWPZTQ-UHFFFAOYSA-N 224.352 1.382 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 254472534 QCMOOMFLHZAZRW-UKJIMTQDSA-N 249.335 1.858 0 40 BDAB CC(C)N(C1CCCC1)[C@H]1CNCC[C@@]1(C)O 685936087 DIPWZUMYBYQZTB-UONOGXRCSA-N 240.391 1.752 0 40 BDAB C[C@@H]1NC[C@@H]1NC(=O)OCc1ccccc1 953045720 QEDLMBODFVZBHY-ONGXEEELSA-N 220.272 1.273 0 40 BDAB O=C(c1ccoc1)N1CCCC[C@H]1c1nc[nH]n1 95456591 QOKWIPQORQAKEH-JTQLQIEISA-N 246.270 1.765 0 40 BDAB Cc1ccc(CC(=O)NC[C@H]2CCCO2)cc1 578066 GNNODMPIMQHVQL-CYBMUJFWSA-N 233.311 1.833 0 40 BDAB c1cnn(-c2cc(N3C4CCC3CC4)ncn2)c1 1888853754 FMQVOVHAMWVKKY-UHFFFAOYSA-N 241.298 1.794 0 40 BDAB Cc1ccc(NC[C@H](O)CN2CCCC2)cc1 5553230 PWRKHYDMMOLPMK-AWEZNQCLSA-N 234.343 1.864 0 40 BDAB CC[C@@H](CO)NCc1ccc2c(c1)CCCN2 5846103 HZVGUDISFBCCJY-ZDUSSCGKSA-N 234.343 1.905 0 40 BDAB C[C@@H](C(=O)O)n1nc(-c2ccccc2)ccc1=O 11567933 LUBMKFPOYCNRQV-VIFPVBQESA-N 244.250 1.556 0 40 BDAB CCN(CC)c1nc(Cl)nc2ncn(C)c12 14982442 ACAHEYJOCVAILZ-UHFFFAOYSA-N 239.710 1.863 0 40 BDAB COC(=O)C1(C(=O)OC)[C@H]2CC(C)=C(C)C[C@H]21 16955464 IPAFXIZSPBPLGB-AOOOYVTPSA-N 238.283 1.695 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C1CCCC1 18118621 JXFCGNHRVPBFJL-SKWLPYGWSA-N 231.295 1.736 0 40 BDAB Cc1nn(C)cc1[C@@H]1CC(O)=Nc2c1cnn2C 49550620 FLKPFSABJVZYCW-MRVPVSSYSA-N 245.286 1.586 0 40 BDAB CN(CCO)CC[C@@H]1COc2ccccc2O1 5940997 RLTYCLLSHWGJIQ-LLVKDONJSA-N 237.299 1.141 0 40 BDAB CCOC(=O)c1cc(C)n(-c2ccccn2)n1 3851834 WJFPXHZDDLFONP-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB biogenic Cc1cc(NC(=O)CN2CCCC2)ccc1N 8703605 VLQIEXLDVNTFEL-UHFFFAOYSA-N 233.315 1.612 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1ccncc1 25045609 WPMCKQCIXNKQJW-UHFFFAOYSA-N 230.271 1.087 0 40 BDAB CC1(C)CN(Cc2ccncc2F)C[C@@H]1O 336221481 KXBPUMKTDCDELA-NSHDSACASA-N 224.279 1.423 0 40 BDAB Cn1cnnc1CN[C@@H]1CCc2ccc(F)cc21 95420206 DDCVEWYLNUKQKC-GFCCVEGCSA-N 246.289 1.731 0 40 BDAB O=C(c1c[nH]c2ccccc12)N1C[C@H]2C[C@H]1CO2 387646093 UMVVIEDXJNYDAK-VHSXEESVSA-N 242.278 1.781 0 40 BDAB Cc1occc1C(=O)N[C@H](C)Cn1cccn1 31395053 LLAYSICOULYQSP-SECBINFHSA-N 233.271 1.603 0 40 BDAB C[C@H]1CN(c2ncccc2N)C[C@@H](C)O1 20317336 OYQSIGMYEZKASY-DTORHVGOSA-N 207.277 1.277 0 40 BDAB COc1ccc([C@H](C)NCCC(N)=O)cc1F 32751152 UCBRPPZMEVHVPL-QMMMGPOBSA-N 240.278 1.360 0 40 BDAB O[C@H]1CSc2nnc(Cc3ccccc3)n2C1 1099538 QUCVYHDQIIZAIO-SNVBAGLBSA-N 247.323 1.336 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@]12CCCNC2 76675062 ZTYHUAXVYVXWGS-SKDRFNHKSA-N 226.320 1.653 0 40 BDAB CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O 1752256 AYNXKQYVBPNMGV-UHFFFAOYSA-N 226.276 1.185 0 40 BDAB Cn1ncc(Cl)c1C(=O)NC(C)(C)C 2736727 XJHFYDDKJQVIQP-UHFFFAOYSA-N 215.684 1.602 0 40 BDAB CCC[C@H]1C[C@@H](CSC(=N)N)OC1=O 6757526 MRFBWCJMRGMVNO-BQBZGAKWSA-N 216.306 1.345 0 40 BDAB CCCN1C(=O)/C(=C/c2cccnc2)NC1=S 105001326 UOLSXCBUTHBBRD-YFHOEESVSA-N 247.323 1.549 0 40 BDAB CNC(=S)Nc1ccc2c(c1)CCN2C(C)=O 22270443 LJQNDYNOGPHVGG-UHFFFAOYSA-N 249.339 1.512 0 40 BDAB O=c1[nH]cnc2oc(-c3ccccc3)nc12 8628528 DYVNFZCNAOKIPR-UHFFFAOYSA-N 213.196 1.578 0 40 BDAB CCOC(=O)NCC(=O)Nc1ccccc1C 42470980 AFVSFATYICUSHE-UHFFFAOYSA-N 236.271 1.680 0 40 BDAB c1cc2nncn2nc1N1CCCCCC1 3194178 IHKFJLOYWDVALL-UHFFFAOYSA-N 217.276 1.505 0 40 BDAB COc1cc(OC)c2c(c1)O[C@H](C)C2=O 105738366 VDNLNDBCMUMAPQ-ZCFIWIBFSA-N 208.213 1.667 0 40 BDAB COCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O 101128479 YIYFNJPFBFNQMI-PHIMTYICSA-N 237.299 1.364 0 40 BDAB CCc1nc(N)sc1-c1nc(C)no1 22121381 FRZDHQVLFGAHCW-UHFFFAOYSA-N 210.262 1.646 0 40 BDAB CN(C)c1ncc(Br)s1 44117887 FBKKLSJTAVXQBV-UHFFFAOYSA-N 207.096 1.972 0 40 BDAB COC(=O)c1cccc([C@H]2CCCN2)c1 44135344 IXMKHFGBZYSDRQ-LLVKDONJSA-N 205.257 1.898 0 40 BDAB O=C(c1ccc2cn[nH]c2c1)N1CCCC1 35505000 ZZBWRWAYYZTEQW-UHFFFAOYSA-N 215.256 1.799 0 40 BDAB CCCCOCCCNc1nc(=O)[nH]nc1C 1810507 OYJNKVLYUIWIBH-UHFFFAOYSA-N 240.307 1.092 0 40 BDAB COC(=O)c1ccn(CC(F)(F)F)n1 72209484 XPWPOUHSKSLGLJ-UHFFFAOYSA-N 208.139 1.232 0 40 BDAB O=C(NC1CC1)[C@H]1CCCN1C(=O)C1CCC1 45751255 OLOIHHLFTSALPD-LLVKDONJSA-N 236.315 1.056 0 40 BDAB CC(C)CNC(=O)[C@H](C)N1CCCCC1 69530186 KYSFTSJFOPFQDF-NSHDSACASA-N 212.337 1.633 0 40 BDAB Cc1cc(=O)[nH]c(=O)n1COCc1ccccc1 18193594 OEEFUFCMNGGFKZ-UHFFFAOYSA-N 246.266 1.019 0 40 BDAB CNC(=O)COc1cc(F)ccc1F 69982506 UCKUPYUHNYWWPF-UHFFFAOYSA-N 201.172 1.090 0 40 BDAB O=C(NCCN1CCCCC1)Nc1cn[nH]c1 65417909 LSGNJTKJDVHOHJ-UHFFFAOYSA-N 237.307 1.017 0 40 BDAB CCNC(=O)Cn1cc(C(F)(F)F)ccc1=O 8719542 CAQCLOSVAOVBQF-UHFFFAOYSA-N 248.204 1.003 0 40 BDAB CC(=O)C(=NNc1ccccc1C(=O)O)C(C)=O 4601376 XGPPDTKLRAEPKL-UHFFFAOYSA-N 248.238 1.331 0 40 BDAB c1cc2cc(N3CCNCC3)ccc2[nH]1 66055240 MZILCLREQQTZJP-UHFFFAOYSA-N 201.273 1.578 0 40 BDAB in-vitro Cc1c(O)cc(O)c(C(=O)C(C)C)c1O 14593831 VZGICEILONCHRY-UHFFFAOYSA-N 210.229 1.951 0 40 BDAB biogenic C[C@@H](CC(=O)O)CC(=O)NCCc1ccccc1 4784838 OYMMAXHIFBIWKQ-LLVKDONJSA-N 249.310 1.846 0 40 BDAB CC(=O)Nc1ccc(N[C@@H]2CCOC2)cc1 70962484 RDGFIXDJCNCDHY-GFCCVEGCSA-N 220.272 1.846 0 40 BDAB Cc1ccc(-c2nnn([C@H]3CCOC3=O)n2)cc1 7779086 HMWQLXWRJRPTAP-JTQLQIEISA-N 244.254 1.137 0 40 BDAB CCCP(=O)(CCC)Cc1nnn[nH]1 7996887 UYMUQHSUYVNDRB-UHFFFAOYSA-N 216.225 1.883 0 40 BDAB NC(=O)Nc1nc(-c2cccs2)ns1 97114051 VKABLDAWTCSPPT-UHFFFAOYSA-N 226.286 1.757 0 40 BDAB CCCCCNC(=O)N1CCC[C@@H](CCO)C1 71920277 SEIDXPDOMQTELY-LBPRGKRZSA-N 242.363 1.981 0 40 BDAB O=C1CN(Cc2ccc(Cl)cc2)CCN1 9607248 QGRJMXNCBZQUQL-UHFFFAOYSA-N 224.691 1.272 0 40 BDAB Cc1ccc([C@@H](C)[C@@H](O)C(=O)NC(C)C)cc1 95406685 HMAWEVFGBHZJCL-DGCLKSJQSA-N 235.327 1.984 0 40 BDAB Cc1nn(C)cc1CNCc1cccc(O)c1 20352529 CRAMOROKQIQXMW-UHFFFAOYSA-N 231.299 1.724 0 40 BDAB N[C@H]1CCOc2ccc(Cl)cc2C1=O 62622915 GXWYPDHTCKZBLF-QMMMGPOBSA-N 211.648 1.633 0 40 BDAB C[C@@]12CC[C@@H](CC(=O)O)[C@@]1(C)CC(=O)O2 217634408 CEDAJOROIDQZNU-WHGOUJPWSA-N 212.245 1.583 0 40 BDAB COC(=O)Cc1cccc(NC(C)=O)c1 120025814 ROFHLZLWHUTFEW-UHFFFAOYSA-N 207.229 1.361 0 40 BDAB BrC1(Br)[C@@H]2CNC[C@@H]21 521399003 ABURLYYXXXDZKZ-ZXZARUISSA-N 240.926 1.322 0 40 BDAB COc1ccc(N[C@@H]2CCC[C@@H]2N)cc1 218874783 XXDNHQXVLGQASR-NWDGAFQWSA-N 206.289 1.987 0 40 BDAB C[C@H](c1ccccn1)N(C(=O)CN)C1CC1 79421804 VNKNPDZPCDERBJ-SECBINFHSA-N 219.288 1.092 0 40 BDAB CON(C)C(=O)[C@H]1CCCN1Cc1ccccc1 72015382 MYZQJOMWAANMII-CYBMUJFWSA-N 248.326 1.671 0 40 BDAB C[C@@H]1COCCN1C(=O)c1cccc(N)c1 35773369 QAYQGEDINLTKSC-SECBINFHSA-N 220.272 1.130 0 40 BDAB Cc1cc(C(=O)N(C)C)nc(N2CCCCC2)n1 72239808 CKUSYWACMAMGBW-UHFFFAOYSA-N 248.330 1.477 0 40 BDAB N[C@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218005391 AHCXSLUQKZFUNX-IUCAKERBSA-N 231.704 1.213 0 40 BDAB O=C1C[C@]2(CCNC2)Oc2ccccc21 36140943 RQHOGSOCPPWOJC-LBPRGKRZSA-N 203.241 1.384 0 40 BDAB COc1cccc([C@@H](C(=O)O)N(C)C)c1OC 37358436 HUVDYSWWKNPERE-JTQLQIEISA-N 239.271 1.391 0 40 BDAB CC(=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208839 WTWMYYGYMJIJKV-DTWKUNHWSA-N 231.267 1.923 0 40 BDAB CS(=O)(=O)C[C@H](C(N)=S)C1CCCC1 217761626 VFEJKZJBPCDQJX-QMMMGPOBSA-N 235.374 1.124 0 40 BDAB CS[C@@H]1CCC[C@@H]1NC(=O)NCC(C)(C)O 80489704 NIIXDLLTNULOGG-DTWKUNHWSA-N 246.376 1.341 0 40 BDAB O[C@H](CSCc1ccon1)C(F)(F)F 191132342 OMGXQPVOLYLWSA-ZCFIWIBFSA-N 227.207 1.831 0 40 BDAB O=c1[nH]c(O)cc2ccc(Br)cc12 85385247 SFYRKMSFTUNUFP-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB CC1(CCNC(=O)c2cccs2)OCCO1 41350804 HMTKRLOHGAAXRM-UHFFFAOYSA-N 241.312 1.631 0 40 BDAB CCCNc1ccc(N)cc1C(=O)NCC 225451999 LBKGAHPDLQCXSD-UHFFFAOYSA-N 221.304 1.840 0 40 BDAB COC(=O)C[C@H](C)NCCN1CCCCC1 47219166 WPRYESSFOMFQJP-NSHDSACASA-N 228.336 1.014 0 40 BDAB COC(OC)[C@@H](O)Cc1ccc(Cl)cc1 84989973 BAUDEJKMLFWLOK-JTQLQIEISA-N 230.691 1.862 0 40 BDAB COCCOc1nn(C)c2ccc(N)cc12 225770311 RHSRJIPWOILPTC-UHFFFAOYSA-N 221.260 1.181 0 40 BDAB O=C(NC1CC1)c1cccc2c1CCCN2 96515723 ACYHGXQQLLABPZ-UHFFFAOYSA-N 216.284 1.937 0 40 BDAB CCC(CC)C(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 96054551 JIQZFAGCUWOBJX-QJPTWQEYSA-N 225.332 1.652 0 40 BDAB O=C(Nc1ccnc(Cl)c1)[C@@H]1CCOC1 236047282 ZCGBVBCCFGLPFL-SSDOTTSWSA-N 226.663 1.710 0 40 BDAB CCO[C@@H]1C[C@H](NC(=O)[C@@H]2CCCO2)C1(C)C 96414165 NASQWOMWWDXZKG-GARJFASQSA-N 241.331 1.485 0 40 BDAB O=Cc1ccc(Br)c(F)n1 98096561 SFNLQNSMJVTYNY-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB in-vitro c1ncc([C@@H]2CO[C@@]3(CCCNC3)C2)cn1 96073489 RSQCPJYHNUVXBA-JQWIXIFHSA-N 219.288 1.103 0 40 BDAB O=C1C[C@@]2(CCNC2)CN1c1ccc(F)cc1 96238730 SCKCIDDVRNYOAP-CYBMUJFWSA-N 234.274 1.542 0 40 BDAB NC[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@@H]12 242688410 VPKPDQBQCZBISA-XSPKLOCKSA-N 223.238 1.939 0 40 BDAB CCSCCCNC(=O)N[C@@H]1CCSC1 253398626 GYDKBTCTSVURMG-SECBINFHSA-N 248.417 1.934 0 40 BDAB CCOC(=O)[C@@H](C)NCc1ccsc1 49368438 XZRVZOIJGWGYNU-MRVPVSSYSA-N 213.302 1.789 0 40 BDAB CC(C)[C@H](C)NC(=O)Cc1cccc(N)c1 52922359 JDRBLKBZOMJQQD-JTQLQIEISA-N 220.316 1.972 0 40 BDAB CC(C)(C)OCCSCC(=O)NC1CC1 69844963 XAFDEZLNWDJPLS-UHFFFAOYSA-N 231.361 1.813 0 40 BDAB OCC[C@@H]1CCN(c2cncc(Cl)n2)C1 78366240 RHUXAZQYBNEQJW-QMMMGPOBSA-N 227.695 1.339 0 40 BDAB CCn1nccc1C(=O)NC1CCCC1 28226542 ARUXYDQHFUIXSA-UHFFFAOYSA-N 207.277 1.575 0 40 BDAB Cc1cccc(CC(=O)NCc2n[nH]c(C)n2)c1 79001429 QGJPGHZMPUZDOC-UHFFFAOYSA-N 244.298 1.280 0 40 BDAB O=C(c1ccncc1)N1CCOC2(CCCC2)C1 95422730 ZKKUZFPZGGGEOK-UHFFFAOYSA-N 246.310 1.867 0 40 BDAB CC[C@@H]1CN(CC=C(C)C)CCN1C[C@H](C)O 106906716 JCBPPCUWIIQAGL-UONOGXRCSA-N 240.391 1.730 0 40 BDAB N[C@@H](Cc1cccc(-c2ccccc2)n1)C(=O)O 1857787637 YBIUVSANKBGACR-LBPRGKRZSA-N 242.278 1.703 0 40 BDAB C[C@]1(CO)CCN(CCO[C@@H]2CCCCO2)C1 225532025 SOCSEMDYGKVARP-OLZOCXBDSA-N 243.347 1.234 0 40 BDAB O=C(O)c1cn(C2CC2)c2ncc(F)cc2c1=O 116768573 DEINDUPLOCNLJO-UHFFFAOYSA-N 248.213 1.569 0 40 BDAB in-vitro CC(C)(C)C(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1 244998743 KRNHIFQKLOHWOX-MXWKQRLJSA-N 241.331 1.485 0 40 BDAB CCCCN(C)C(=O)c1cnn(CC)c1N 1548919054 BSDQXRLRRPYNCQ-UHFFFAOYSA-N 224.308 1.357 0 40 BDAB CCn1cc(C(=O)N2CCC[C@H](C)C2)c(N)n1 1548919368 MHTBZRAXFQTHKP-VIFPVBQESA-N 236.319 1.357 0 40 BDAB CC[C@H](CO)NCc1ccccc1OC 5908196 CYMCBJLCVNROQG-LLVKDONJSA-N 209.289 1.556 0 40 BDAB CC(=O)OCc1ccc(OC(C)=O)cc1 5857332 HUOJLQXKNCFOGC-UHFFFAOYSA-N 208.213 1.675 0 40 BDAB biogenic,in-vivo CC(=O)CSc1ncccc1C(=O)O 13035177 BYEGCJNCJCWMHL-UHFFFAOYSA-N 211.242 1.461 0 40 BDAB COC(=O)c1ccc(N2CCOCC2)s1 16194253 VQMSHDCTPSQNQI-UHFFFAOYSA-N 227.285 1.371 0 40 BDAB O[C@@H](CN1CCNCC1)c1cccc(Cl)c1 19785173 GRPDEPWCYKMDIL-LBPRGKRZSA-N 240.734 1.279 0 40 BDAB CNCc1cccc(CN2CCOCC2)c1 20230819 JZMYRFZAMCXUIF-UHFFFAOYSA-N 220.316 1.238 0 40 BDAB in-vitro COC(=O)CCCOc1cccc(C=O)c1 37286722 YLJONWFMCRFMHS-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB COc1ccc(CN2C[C@H]3COC[C@H]3C2)cc1 96054907 SLBHJOUWXGWGCR-BETUJISGSA-N 233.311 1.773 0 40 BDAB Cn1cnc2cc(C(=O)N3CCCC3)ccc21 74705401 KQDYORRVANVFDL-UHFFFAOYSA-N 229.283 1.809 0 40 BDAB Cc1cc(C)n(Cc2nnnn2C(C)(C)C)n1 332688134 JTNFNVNTKVPJIH-UHFFFAOYSA-N 234.307 1.290 0 40 BDAB O=C(N[C@@H]1CCCN(CCCF)C1)C1CC1 1006526632 FDHXNAZBEMNSRF-LLVKDONJSA-N 228.311 1.337 0 40 BDAB COc1cc(OC)c2c(C(=O)O)cn(C)c2c1 82606273 NXYHLUCXMWMFSB-UHFFFAOYSA-N 235.239 1.894 0 40 BDAB CC(C)CCNC(=O)N1CCOCC1 68080 YUMDGDNRHATYRS-UHFFFAOYSA-N 200.282 1.074 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)nn2)c(F)c1 20372615 LZXLCCGTTYBZNR-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)CCC(=O)O)C1 214588 ISFAAXAYRTWLHT-IUCAKERBSA-N 213.277 1.356 0 40 BDAB O=C1N[C@@H](c2cc[nH]n2)Nc2ccc(Cl)cc21 76065165 NHJPFEUJKFLUFT-JTQLQIEISA-N 248.673 1.917 0 40 BDAB CSc1nc(S)c2[nH]c(C)nc2n1 4429590 YEOBXUDVBHOSTM-UHFFFAOYSA-N 212.303 1.672 0 40 BDAB CN1C[C@H](c2nc3ccccc3[nH]2)CC1=O 4945570 DWTXHCFCKTWWTF-MRVPVSSYSA-N 215.256 1.509 0 40 BDAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)NC1=O 6787874 NOABWUKZNDXNSP-LBPRGKRZSA-N 234.255 1.140 0 40 BDAB COC(=O)C(C(=O)OC)c1ccccc1 409991 FGDCQTFHGBAVJX-UHFFFAOYSA-N 208.213 1.116 0 40 BDAB C[C@@H](NC(=O)Nc1ccccn1)c1nncn1C 46963625 FFDYZDPXNJBQHN-MRVPVSSYSA-N 246.274 1.093 0 40 BDAB COc1ccc([C@](C)(N)C(=O)O)cc1Cl 57518365 NVGRCJWYTYFPSA-JTQLQIEISA-N 229.663 1.607 0 40 BDAB CC(C)N(C(=O)CN)[C@H]1CC[C@H](N(C)C)CC1 100178246 CNKYAUDRFAQNBC-TXEJJXNPSA-N 241.379 1.055 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N(C)Cc1ccsc1 24383892 DPXOGPIXGRRVKG-QMMMGPOBSA-N 240.328 1.231 0 40 BDAB O=C(NCCc1ccccc1F)c1cnccn1 1367559 VMJYWPWAXMPJNZ-UHFFFAOYSA-N 245.257 1.588 0 40 BDAB Nc1cccc(C(=O)N2CCC(CO)CC2)c1 34959104 PEFYGILHXBSXNJ-UHFFFAOYSA-N 234.299 1.113 0 40 BDAB in-vitro COc1cc(OC)cc([C@@H]2C[C@H]2CN)c1 54586908 LGXSZDLANONVOM-CABZTGNLSA-N 207.273 1.766 0 40 BDAB CCOC(=O)CC(C(=O)CC)C(=O)CC 57219257 ZKZRNLYTRZUUDZ-UHFFFAOYSA-N 214.261 1.514 0 40 BDAB in-vitro CCC1(CNC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)CC1 108106155 OOCXNROWBHZIAG-OUAUKWLOSA-N 238.331 1.796 0 40 BDAB C[C@H](CO)N[C@H]1CCCN(Cc2ccccc2)C1 35602162 WIZHUUSXTOOWCZ-HIFRSBDPSA-N 248.370 1.621 0 40 BDAB CN(CCO)Cc1cc(N)ccc1Cl 37899149 IYAVXYPOCJIRMT-UHFFFAOYSA-N 214.696 1.346 0 40 BDAB in-vitro CC1(C)[C@@H]2CC[C@]13CNS(=O)(=O)[C@H]3C2 22116211 STJNBFBNHBGLRO-KHQFGBGNSA-N 215.318 1.114 0 40 BDAB NC(=O)CC12C[C@@H]3CC(C[C@H](C3)C1)C2=O 100421819 ZJAXUEIBAOYTPD-WBPGALJLSA-N 207.273 1.257 0 40 BDAB O=C(c1cccs1)N(CCO)C1CC1 36129980 SOFDWZUMJONKNV-UHFFFAOYSA-N 211.286 1.345 0 40 BDAB C[C@@H]1CN(C(=O)Cc2ccccc2)CCN1 62608753 VZSMILLAQBMCHD-LLVKDONJSA-N 218.300 1.049 0 40 BDAB CCOC(C[C@H](C)NC(=S)NC)OCC 2208210 WRZSAXHWULNXIA-QMMMGPOBSA-N 234.365 1.258 0 40 BDAB CN(C(=O)c1ccc(N)cc1)C1CCOCC1 36320253 GTFRQKABUVBOOU-UHFFFAOYSA-N 234.299 1.520 0 40 BDAB in-vitro O=C1[C@@H]2CC[C@H]1N(C(=O)OCc1ccccc1)C2 26895414 IHWYEYKAGXDORD-VXGBXAGGSA-N 245.278 1.987 0 40 BDAB CC[C@H]1CN(C(=O)[C@H](N)c2ccccc2)CCO1 36769999 VVNHDJPJKOPMMB-QWHCGFSZSA-N 248.326 1.324 0 40 BDAB O=C(O)c1cnc(Nc2ccccc2)nc1O 59356027 SJMUNPNTQZRZOS-UHFFFAOYSA-N 231.211 1.624 0 40 BDAB C[C@@H](O)[C@H](c1ccccc1)N1CCOCC1 13008435 NVJATWLYUZOFEA-DGCLKSJQSA-N 221.300 1.441 0 40 BDAB CCn1nc(C(=O)O)c(=O)c2ccccc21 39225309 NJQWKPUMNAVRLV-UHFFFAOYSA-N 218.212 1.115 0 40 BDAB in-vitro O=C(O)C1(C(=O)N[C@@H]2COc3ccccc32)CC1 70531420 CKFJYRNFHZLNFR-SECBINFHSA-N 247.250 1.101 0 40 BDAB Cc1cc(C)c(C(=O)OCC(N)=O)c(C)c1 7032910 XDRJVMPQQCYHJT-UHFFFAOYSA-N 221.256 1.254 0 40 BDAB CNC(=S)N(Cc1cccnc1)C1CC1 7369839 GEAXTEOVSWEKBS-UHFFFAOYSA-N 221.329 1.550 0 40 BDAB CC1=C[C@@]2(C)[C@H](OC1=O)[C@@H]1OC(=O)C(C)=C[C@@]12C 16949359 SGWBVFIDGOMQAI-DJBIQUGXSA-N 248.278 1.756 0 40 BDAB COc1ccnc(N[C@H](C)Cn2cccn2)n1 69348085 RHJZECWPLWRLOZ-SECBINFHSA-N 233.275 1.182 0 40 BDAB CNC(=O)[C@@]1(NC)CCCc2ccccc21 96194330 CYSZRPFTIZMNQP-CYBMUJFWSA-N 218.300 1.184 0 40 BDAB COC(=O)[C@@H]1C[C@@H](Oc2cccc(C)c2C)CN1 19735816 VFYVITZSTXCAFS-NEPJUHHUSA-N 249.310 1.586 0 40 BDAB CC(C)CN1N=C(C(=O)OCCF)CCC1=O 97147525 ZBTGMUGIHKXQTK-UHFFFAOYSA-N 244.266 1.134 0 40 BDAB COC[C@H](C)NC(=O)/C=C/c1ccc(F)cc1 9595586 IZFSMBHUIGDLTE-YVFTVSHDSA-N 237.274 1.990 0 40 BDAB Cc1cc(Br)ccc1[C@@H](N)CO 72198663 APVGIIBNVUYYIO-VIFPVBQESA-N 230.105 1.750 0 40 BDAB CC(=O)NC(C)(C)c1noc(-c2cccnc2)n1 72546521 XLYKEHMPFMSIJB-UHFFFAOYSA-N 246.270 1.503 0 40 BDAB CCCC(=O)NCC(=O)OC[C@@H]1C[C@H]1C 84739864 CVJUPSYHJGZBGP-BDAKNGLRSA-N 213.277 1.102 0 40 BDAB CCOC(=O)c1ccn([C@H](CC)C(=O)O)n1 408716898 SKYUFXQADVOVDU-MRVPVSSYSA-N 226.232 1.096 0 40 BDAB CCCC[C@@H](CC)COC[C@@H](O)CN 20513497 ZTFVNXZDADBUST-MNOVXSKESA-N 203.326 1.539 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccsc2)[C@@H]1CN 69726129 KBAZJDVDNLAWNF-MWLCHTKSSA-N 238.356 1.948 0 40 BDAB O=C1CCCn2nc(C(=O)N3CCCC3)cc21 67349681 WXAXXXHZKLRIKJ-UHFFFAOYSA-N 233.271 1.096 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2Cl)CCN1 62619104 DBBOYXSBMQZVHV-VIFPVBQESA-N 238.718 1.774 0 40 BDAB c1nc(N2CCCC2)cnc1C1CCNCC1 72386381 JWWPJMKFJHDDNU-UHFFFAOYSA-N 232.331 1.544 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]1[C@H]2CN 1535640502 NYOYVUFQDGCPDM-VWYCJHECSA-N 240.347 1.981 0 40 BDAB Cc1ccc2[nH]c(=O)n(C3CCNCC3)c2c1 34624054 RSJMPXDGTKPKFK-UHFFFAOYSA-N 231.299 1.563 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@@H]1CCCNC1 71397158 YWVAXIKQOLNVAR-MMQHEFTJSA-N 230.311 1.568 0 40 BDAB COC(=O)[C@H]1CCC(F)(F)C[C@@H]1C(=O)OC 34283342 JXWAVHMRZKGHED-BQBZGAKWSA-N 236.214 1.384 0 40 BDAB C[C@@]1(C(=O)O)CC(Cc2ccccc2)=NO1 217847022 CCKAJYKTHJYLHR-LBPRGKRZSA-N 219.240 1.849 0 40 BDAB O=C(NC1CCNCC1)C(Cl)(Cl)Cl 42768698 NWMSMYZUMFBOQG-UHFFFAOYSA-N 245.537 1.225 0 40 BDAB COC(=O)c1ccc(Cl)c(-n2cnnc2)c1 70461716 SBORZPPOMMKHQS-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB CNC(=O)c1ccc(NC(=O)N2CCCC2)cc1 43673306 YTCJKCHXMLLFTP-UHFFFAOYSA-N 247.298 1.674 0 40 BDAB CNc1ccc(N)cc1C(=O)N1CCCC1 225451296 WKKHDMURCSIEPW-UHFFFAOYSA-N 219.288 1.547 0 40 BDAB Cc1cnc(CS(=O)(=O)c2ccoc2C)o1 195577672 KMTYPPIPGJWJQP-UHFFFAOYSA-N 241.268 1.858 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2C)o1 45444951 PRZXELGGUYUWHV-PSASIEDQSA-N 223.272 1.837 0 40 BDAB O=C(NC1CC1)c1cc(-c2ccco2)on1 40641728 IVTOZDOYMPRXJL-UHFFFAOYSA-N 218.212 1.827 0 40 BDAB CC(C)NC(=O)c1cc2c([nH]c1=O)CCC2 49543820 CRBIYBVNHZFIQH-UHFFFAOYSA-N 220.272 1.002 0 40 BDAB biogenic CC(C)(C)OC(=O)N[C@H]1C[C@@H]2C[C@H]1CN2 95698549 VERHYGQTHIOMQC-CIUDSAMLSA-N 212.293 1.262 0 40 BDAB CO[C@@H]1CO[C@@]2(CCN(Cc3ccccn3)C2)C1 96218349 VEKMASJUMRBDAS-KBPBESRZSA-N 248.326 1.461 0 40 BDAB Cc1nccc(N2CCO[C@H]3CCCC[C@H]32)n1 230125231 PKIPATHJHNOFAJ-NEPJUHHUSA-N 233.315 1.933 0 40 BDAB O=C(NCCCO)Nc1cccc2cccnc12 43529697 QYWLMLVHGSELML-UHFFFAOYSA-N 245.282 1.739 0 40 BDAB Sc1nnc2c(n1)N[C@@H]1C=CC=C[C@H]21 256055026 YVLAVLBMQRCIKG-NTSWFWBYSA-N 204.258 1.164 0 40 BDAB O=S(=O)(O)c1ccc2ncsc2c1 34288032 UGDMYHVETQRVGB-UHFFFAOYSA-N 215.255 1.543 0 40 BDAB in-vitro CCOC(=O)c1cc(N)nn1C(F)F 685936250 MSTGWXZFKRBWNE-UHFFFAOYSA-N 205.164 1.037 0 40 BDAB NCc1cn(Cc2cc(F)ccc2F)nn1 50224412 GZEKHLAEBNAHSK-UHFFFAOYSA-N 224.214 1.063 0 40 BDAB COC(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1 71415946 YSWCZCGKKCNQSF-LBPRGKRZSA-N 247.294 1.712 0 40 BDAB C[C@@H]1CCCN1c1cccc2nncn12 892737865 MYSVAJONSKFBSK-SECBINFHSA-N 202.261 1.718 0 40 BDAB CCN(CC)C(=O)N[C@@H](CN)CC(C)C 85959648 MXSWRWPOQWDTMD-SNVBAGLBSA-N 215.341 1.411 0 40 BDAB Cn1ccnc1CN1CCO[C@H]2CCCC[C@@H]21 98009312 VXMYHKUBCFAISB-RYUDHWBXSA-N 235.331 1.564 0 40 BDAB COC(=O)/C=C/c1ncc(Cl)cc1N 216371617 VCZPIJHPDWEVGR-NSCUHMNNSA-N 212.636 1.503 0 40 BDAB CC1(C)SC[C@H]1NC(=O)C(F)(F)Cl 306272178 WWRWXVAPUVOHPQ-SCSAIBSYSA-N 229.679 1.828 0 40 BDAB c1ccc(N2CCN(c3cnccn3)CC2)cc1 239611752 FDEBEKOTSYJMSY-UHFFFAOYSA-N 240.310 1.803 0 40 BDAB CN(N=O)[C@@H](CCCO)c1cccnc1 5140731 IIDMFFRDEFHWCJ-JTQLQIEISA-N 209.249 1.508 0 40 BDAB in-vitro CN(C=O)c1cc2c3c(c1)CCCN3CCC2 5160688 XBBYZYBTKYQPIY-UHFFFAOYSA-N 230.311 1.978 0 40 BDAB Cc1ccc(C)c(NC(=O)C(=O)NC2CC2)c1 5184403 JXLYUUCPBBERTF-UHFFFAOYSA-N 232.283 1.521 0 40 BDAB CC(=O)O[C@@H]1C[C@]23CCC(=O)[C@]2(CC3)C1 5189714 MBJGYHLAVUJWFC-JLLWLGSASA-N 208.257 1.841 0 40 BDAB CCSCCS[C@H](CC(=O)O)C(=O)O 5467525 RGFHVLRJKYVFQN-ZCFIWIBFSA-N 238.330 1.401 0 40 BDAB COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O 13461544 VJCNEDVMYQCMBK-FZMZJTMJSA-N 248.278 1.436 0 40 BDAB endogenous,in-man O=C(Nc1ccon1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 16973496 JMLJCGDCEVJQQD-KKHAAJSZSA-N 248.238 1.136 0 40 BDAB COc1cccc(OC)c1OCC(=N)N 19440376 KHBZWPLSBKKCCN-UHFFFAOYSA-N 210.233 1.019 0 40 BDAB C[C@H](Cc1ccccn1)NC(=O)Cn1ccnc1 19457068 UDTZTZYPOINYKC-LLVKDONJSA-N 244.298 1.026 0 40 BDAB CC[C@H](C)[C@@H](N)C(=O)N1CCCCCC1 19502836 YRLGNCQASLTTNG-WDEREUQCSA-N 212.337 1.762 0 40 BDAB Cc1nn2c(N)cc(N)nc2c1-c1ccccc1 6417903 XJCODQXAXQXMAY-UHFFFAOYSA-N 239.282 1.869 0 40 BDAB CCCCc1cc2c(c(C)n1)C(=O)N(CCO)C2 6273982 GHZJYKFAQYRJLI-UHFFFAOYSA-N 248.326 1.681 0 40 BDAB COc1ccc(NC(=O)c2cnccn2)cc1F 5918079 CCIYUFHHQZKRAN-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB CC(=O)Nc1ccc2c(c1)OCCCO2 32976423 KPGDKBKPYMKDAO-UHFFFAOYSA-N 207.229 1.806 0 40 BDAB COc1ccc(C[C@H](C(=O)O)N2CCCC2)cc1 41303051 CRYKWDSRAHBOBM-CYBMUJFWSA-N 249.310 1.787 0 40 BDAB O=C(O)CCCNC(=O)/C=C/c1ccco1 2821747 XRBGNHARMCNOIN-AATRIKPKSA-N 223.228 1.274 0 40 BDAB CC1(C)OC(=O)C(C(=O)c2ccccc2)C(=O)O1 6050288 XUMUAVVLHNSUNR-UHFFFAOYSA-N 248.234 1.322 0 40 BDAB CCOCC(=O)N[C@H](C)Cc1ccco1 44443798 HUGYIHAIMCILGI-SECBINFHSA-N 211.261 1.363 0 40 BDAB CN(C)[C@H]1CCC[C@H]1Oc1ccccn1 585654959 OMDLLCYASNTXHD-WDEREUQCSA-N 206.289 1.943 0 40 BDAB C[C@H]1COc2c(Br)cnn21 2088617662 CWWBIAYLVMJDGI-BYPYZUCNSA-N 203.039 1.599 0 40 BDAB O=C(c1ccc(=O)[nH]c1)N1CCCCCC1 16039468 VGRXAMPMDUYNRE-UHFFFAOYSA-N 220.272 1.391 0 40 BDAB c1ccc(CN2CCOC[C@@H]3CNCC[C@H]32)cc1 952986107 HSZFXCXOHYWGQJ-LSDHHAIUSA-N 246.354 1.497 0 40 BDAB c1ccc2c(c1)CCN(C[C@H]1CCCN1)C2 20073085 NWJDMSUBAMZDOC-CQSZACIVSA-N 216.328 1.797 0 40 BDAB O=C(/C=C/c1cscn1)NCc1cccnc1 50256529 FYVBTJVPYJCBHW-ONEGZZNKSA-N 245.307 1.868 0 40 BDAB C[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1 213843 GECDPAZVMYKDEE-MRVPVSSYSA-N 217.276 1.589 0 40 BDAB CC(C)CC(=O)N[C@H](C)Cn1cccn1 40520824 WZUZDEQSEMMHHA-SNVBAGLBSA-N 209.293 1.434 0 40 BDAB NC(=O)c1nc(-c2c(F)cccc2F)oc1N 20607726 KKIULWUYELNTNW-UHFFFAOYSA-N 239.181 1.301 0 40 BDAB Cn1c(C(=O)NCCCO)cc2sccc21 40809008 MWYIIJXEJAGIDU-UHFFFAOYSA-N 238.312 1.352 0 40 BDAB Cc1ccccc1[C@@H](C)NC(=O)C(C)(C)N 40925522 SLCNONBDSOGJET-SNVBAGLBSA-N 220.316 1.910 0 40 BDAB N=C(N)c1c(F)cccc1Br 75847651 YVBKBNYVGDCDTD-UHFFFAOYSA-N 217.041 1.872 0 40 BDAB c1cnn(C2(n3cccn3)CCCC2)c1 395541 USFLKKPBLJPJRJ-UHFFFAOYSA-N 202.261 1.855 0 40 BDAB CC(=O)OCC1CCC(COC(C)=O)CC1 1676103 NNCDHEJIRBOLSS-UHFFFAOYSA-N 228.288 1.919 0 40 BDAB OCCNc1nc(NC2CC2)c2ccccc2n1 41149882 HXYQXVNZSIUEDJ-UHFFFAOYSA-N 244.298 1.608 0 40 BDAB O=C1NC(=O)N2CCCO[C@@H]2[C@@H]1c1ccccc1 1563724 ISKGXVOKNUUFDE-ZYHUDNBSSA-N 246.266 1.068 0 40 BDAB O=C(O)[C@@H](O)[C@H](c1ccccc1)N1CCCCC1 1690369 DMFRKOCLWZRURL-STQMWFEESA-N 249.310 1.659 0 40 BDAB Ic1ccc2c(c1)CNC2 79003720 SQDJKTRBNHCJNQ-UHFFFAOYSA-N 245.063 1.894 0 40 BDAB CCC(=O)Nc1ccc2c(c1)CCN2C(C)=O 12133354 FHFPZTHASQZGAZ-UHFFFAOYSA-N 232.283 1.944 0 40 BDAB COc1ccc(NC(=O)CC(N)=S)cc1 501232 NNSHVEHYBXTZCE-UHFFFAOYSA-N 224.285 1.310 0 40 BDAB CC(C)C(=O)Nc1ccc(C(=O)N(C)C)cc1 59132753 XGLJZNHWXQDTKP-UHFFFAOYSA-N 234.299 1.983 0 40 BDAB CN(C(=O)c1cccc(F)c1F)[C@H]1CCNC1 54188572 XBAHQIHEKLCLTR-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB COC(=O)[C@]12CC[C@@](C)(C(=O)C1)C2(C)C 100748244 ZEGAXTLRYKZARX-RYUDHWBXSA-N 210.273 1.945 0 40 BDAB Cc1cccc2c1ncc1c(=O)o[nH]c12 100889156 ILFNRCMTYLZHRO-UHFFFAOYSA-N 200.197 1.978 0 40 BDAB OC[C@H]1[C@@H]2C[C@H](c3ccccc32)[C@H]1CO 100252593 NANBPTSGJWATPQ-LPWJVIDDSA-N 204.269 1.488 0 40 BDAB Cc1nccn1CCCSc1cn[nH]n1 97014295 DXPYDZXFQQLYOY-UHFFFAOYSA-N 223.305 1.492 0 40 BDAB CCCC[C@@H](CC)COC[C@H](O)CN 20513503 ZTFVNXZDADBUST-GHMZBOCLSA-N 203.326 1.539 0 40 BDAB CCOC(=O)c1ncn(-c2cccnc2)c1N 34929266 RJRFOAJQFLWZII-UHFFFAOYSA-N 232.243 1.026 0 40 BDAB in-vitro CNCC(=O)Nc1ccc(Br)cn1 34938004 ZPKMZTAFTFNGDE-UHFFFAOYSA-N 244.092 1.002 0 40 BDAB in-vitro c1ccc(COC[C@@H]2CCCCN2)nc1 51816002 QHGKPYNFFPEWCV-LBPRGKRZSA-N 206.289 1.740 0 40 BDAB Cc1cc(F)cc2c(=O)c(C(=O)O)cn(C)c12 64874786 CNXWXGWUWFFVQR-UHFFFAOYSA-N 235.214 1.684 0 40 BDAB CCO[C@H](CN)c1ccc(OC)c(F)c1 62711918 IVOIHIYKZJBGGG-LLVKDONJSA-N 213.252 1.871 0 40 BDAB CCC(C)(C)NC(=O)c1c[nH]c(C(N)=O)c1 36392470 LBZWDPOBMCQKPT-UHFFFAOYSA-N 223.276 1.032 0 40 BDAB O=C(N[C@H]1CCc2nccn2C1)[C@H]1CC=CCC1 97197804 PZPSVHPFVUEDFR-RYUDHWBXSA-N 245.326 1.670 0 40 BDAB CC[C@@H](C)C(=O)N(CC)C[C@@H]1CCOC1 48432388 MCVCXLIWJPPQGH-MNOVXSKESA-N 213.321 1.918 0 40 BDAB Cc1noc(C)c1CN1CCc2cncnc2C1 69493403 GYTRFMCESOMYBW-UHFFFAOYSA-N 244.298 1.640 0 40 BDAB CC(C)(C)[C@@H](NCC(N)=O)c1ccc(F)cc1 48894810 ODSPFVBUOCZJIE-LBPRGKRZSA-N 238.306 1.988 0 40 BDAB COc1ccccc1-c1noc(C2CNC2)n1 48981077 YYNJBCWYODRRPQ-UHFFFAOYSA-N 231.255 1.432 0 40 BDAB CCC[C@@H]1NC(=N)NC(C)=C1C(=O)OCC 408729207 BIIBDDVJNAFMHB-QMMMGPOBSA-N 225.292 1.120 0 40 BDAB O=C(O)c1cc2cc(F)ccc2oc1=O 39281219 IKANRIZTFUIWLU-UHFFFAOYSA-N 208.144 1.630 0 40 BDAB in-vitro COCCOc1cc(C=O)ccc1OC 4511164 ZMRITOOPJGZGIK-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB CS[C@@H](C)c1nc(Cc2noc(C)n2)no1 69843491 ZUXODWXYWNPZCX-YFKPBYRVSA-N 240.288 1.776 0 40 BDAB NC(=O)Cn1c(C(F)(F)F)nc2ccccc21 5590321 LPJUZSOBOKJMME-UHFFFAOYSA-N 243.188 1.540 0 40 BDAB COC(=O)CCC(=O)c1ccccc1OC 6667082 SQUAOXHPCJIDJM-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB in-vitro O=c1[nH]c2c(Br)cnc(Cl)c2[nH]1 5818826 AWEDXVNNALVOFU-UHFFFAOYSA-N 248.467 1.667 0 40 BDAB Cc1nc2ccccc2n1CC(=O)N1CCCC1 7343831 LLWAXWWXAPLOLO-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H](N)c2ccccc2)C[C@@H](C)O1 19512991 HJMJZDVMWMDIGL-WZRBSPASSA-N 248.326 1.322 0 40 BDAB in-vitro Cc1cc(C)n(-c2cc(C(=N)N)ccn2)n1 19428263 XOZGDAYSXBUSIA-UHFFFAOYSA-N 215.260 1.168 0 40 BDAB in-vitro Oc1ncnc2nc(N3CCCCC3)ncc12 16383631 QFDVUJVUVZNSQZ-UHFFFAOYSA-N 231.259 1.116 0 40 BDAB O=C(c1ccc(F)c(F)c1F)N1CCNCC1 19679898 FGWLIETYSZNJPF-UHFFFAOYSA-N 244.216 1.149 0 40 BDAB CC[C@@H]1Oc2ccc(C(C)=O)cc2NC1=O 19772991 SQWVSKWJPNDSPY-JTQLQIEISA-N 219.240 1.999 0 40 BDAB CCOc1ccc([C@@H]2CCCN2CC(N)=O)cc1 9314732 AEUUUYWDJZBOKW-ZDUSSCGKSA-N 248.326 1.708 0 40 BDAB C[S@](=O)c1nncn1CCc1ccccc1 71804132 DOKREBHTWQKINX-MRXNPFEDSA-N 235.312 1.258 0 40 BDAB COC(=O)[C@@](C)(NCc1cccnc1)C1CC1 95981793 PZCAPBFVZHNSJD-ZDUSSCGKSA-N 234.299 1.513 0 40 BDAB Cc1cc(F)cc2c1S(=O)(=O)N=C2O 74942441 CHVWSACHVSYRPT-UHFFFAOYSA-N 215.205 1.141 0 40 BDAB CS[C@@H](CO)[C@@H](C)Nc1nc(C(C)C)no1 89893662 WUWKMJJZRWGRGJ-SFYZADRCSA-N 245.348 1.717 0 40 BDAB CC[C@@H](Oc1ccccc1OC)C(=O)N(C)C 408680267 QMDJBIIKFFTZRT-SNVBAGLBSA-N 237.299 1.941 0 40 BDAB C[C@H]1[C@@H](N2CCOCC2)Oc2ccccc2[C@@H]1O 31716372 OKPDUQLXEMGSTP-HONMWMINSA-N 249.310 1.407 0 40 BDAB CN1CCC[C@@]2(C1)CN(c1ccccc1)CCO2 63527631 NUEAHVRCZBMZFA-OAHLLOKOSA-N 246.354 1.988 0 40 BDAB NC(=O)c1ccc([C@@H]2CCCNC2)cc1 75905092 GIOVQVWPAAHLPH-LLVKDONJSA-N 204.273 1.253 0 40 BDAB Cc1nnc(-c2cccc(C(=O)NC3CC3)c2)o1 531046460 HPWBIECUKVNROL-UHFFFAOYSA-N 243.266 1.937 0 40 BDAB CCCn1cc(C[C@H]2C[C@@H]2C(=O)O)cn1 217826475 QJARVDRCTQQMPX-UWVGGRQHSA-N 208.261 1.556 0 40 BDAB CC(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3 34529477 KAEHDJZIVRCNSO-UHFFFAOYSA-N 237.299 1.402 0 40 BDAB NC(=O)c1ccnc(NNc2ccccc2)c1 536952413 CZTAGSLOPVHZKY-UHFFFAOYSA-N 228.255 1.620 0 40 BDAB c1ccc2c(c1)OC[C@@H](CNCC1CC1)O2 36882458 OEANJYLDOLHBSU-LLVKDONJSA-N 219.284 1.826 0 40 BDAB N[C@H](Cc1c(F)ccc(Cl)c1F)C(=O)O 33920765 WBTGEMODRVMPBW-SSDOTTSWSA-N 235.617 1.573 0 40 BDAB c1cn(-c2cncc([C@H]3CCCNC3)n2)cn1 72355917 OFTWBRDKVJUEKZ-JTQLQIEISA-N 229.287 1.129 0 40 BDAB C[C@H](N)C(=O)N(C1CC1)[C@@H](C)c1ccccn1 79421824 LLNYCCIGAWZCIQ-UWVGGRQHSA-N 233.315 1.481 0 40 BDAB COCCCN1CCN[C@@H]2CCCC[C@H]21 218828519 VYWZRUFXEWYJCB-VXGBXAGGSA-N 212.337 1.239 0 40 BDAB NCCn1cc(NC(=O)c2ccccc2)cn1 35605826 NQKXXOBFNYTUGG-UHFFFAOYSA-N 230.271 1.094 0 40 BDAB CN(Cc1ccccc1)C[C@H]1CCCN1CCN 79414473 NNVVZNJLUYXBRE-OAHLLOKOSA-N 247.386 1.542 0 40 BDAB C1=NNC=NN1c1nc2ccccc2s1 40538093 HPQSJIFMNSDUOT-UHFFFAOYSA-N 217.257 1.593 0 40 BDAB COC(=O)[C@H]1O[C@@]12CCc1ccccc12 84324052 ZZSLTZSRGCSADP-ZYHUDNBSSA-N 204.225 1.400 0 40 BDAB CC1(C)CN(C(=O)c2cc(C3CC3)[nH]n2)CCO1 48331782 PUBWMBJEVIYNDC-UHFFFAOYSA-N 249.314 1.538 0 40 BDAB Nc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@H]2O 85399268 DVZLOYBFXXPHGU-MHTLYPKNSA-N 233.193 1.217 0 40 BDAB O=C(O)c1cnccc1OCC(F)(F)F 88109059 BMSICWMROFADKO-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB CN1CCC[C@](O)(CNCc2cccs2)C1 46087392 HKKKHXCENHQRBI-LBPRGKRZSA-N 240.372 1.294 0 40 BDAB O=c1[nH]nc2nc(-c3ccccc3)ccn12 49474297 NCTMLXSJRDPXHY-UHFFFAOYSA-N 212.212 1.085 0 40 BDAB COC(=O)[C@](C)(c1ccccc1)N1CCOCC1 85393552 VVBVYRVZNHMBOJ-AWEZNQCLSA-N 249.310 1.407 0 40 BDAB O=C(O)[C@@H]1C[C@@H](Oc2cccc(Cl)c2)CN1 88323898 LUANXJIOUGKVRZ-ZJUUUORDSA-N 241.674 1.534 0 40 BDAB CCCCCNC(=S)Nc1ncccn1 225177216 YFKSRTREKBIHLC-UHFFFAOYSA-N 224.333 1.953 0 40 BDAB OC1(c2ccccc2C(F)(F)F)CNC1 84351846 MWHKQZHGIFCEKZ-UHFFFAOYSA-N 217.190 1.496 0 40 BDAB CCNc1nccc(C(=O)OCC)c1N 84095329 YZFIZMMDSGCMRH-UHFFFAOYSA-N 209.249 1.272 0 40 BDAB CC(C)n1nnc2ccc(C(=O)O)cc21 84325992 SCPIIACVIRPBIK-UHFFFAOYSA-N 205.217 1.710 0 40 BDAB Cn1cnnc1SC1C[C@@H]2CC[C@H](C1)N2 95908602 DIDJZWURGJJLPS-JVHMLUBASA-N 224.333 1.190 0 40 BDAB O=C(O)c1ccc2c(c1)ncc(=O)n2CC1CC1 96516222 LTMWEQLMWSRTBY-UHFFFAOYSA-N 244.250 1.505 0 40 BDAB NC(=O)COc1cc(F)c(Cl)cc1Cl 96675820 GARSYZHMMHFDSP-UHFFFAOYSA-N 238.045 1.997 0 40 BDAB CCN(CC)CC(=O)N[C@@H]1CCCC[C@@H]1OC 96441001 FBUCHYCIFQWLAA-NEPJUHHUSA-N 242.363 1.402 0 40 BDAB OCCO[C@H]1CCN(c2ccccc2)C1 96528352 KWJAJEFYLOJLKK-LBPRGKRZSA-N 207.273 1.274 0 40 BDAB COc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C3)nn1 96413796 NKGSJGRRBZBDTE-DTWKUNHWSA-N 233.271 1.110 0 40 BDAB O=C(O)c1ccc(-c2ccc(C(=O)O)nc2)cn1 142840355 OUXPXSSLMKSDHB-UHFFFAOYSA-N 244.206 1.540 0 40 BDAB CC(C)(C)n1ncc(C(=O)O)c1Cl 95933409 YDBCDQQDDFYTSW-UHFFFAOYSA-N 202.641 1.990 0 40 BDAB in-vitro OCc1nnc(S)n1Cc1ccccc1F 96530444 HGIXTJOBIYEZBY-UHFFFAOYSA-N 239.275 1.247 0 40 BDAB CC(C)c1nc(N)c2cn(C)c(C(=O)O)c2n1 96524198 GFMXXBXFDHUUHP-UHFFFAOYSA-N 234.259 1.372 0 40 BDAB CC(=O)N1CC(c2cc3cccnc3[nH]2)C1 257302441 SCYVZNDCCGCLQE-UHFFFAOYSA-N 215.256 1.509 0 40 BDAB CCn1nc(C(F)(F)F)cc1C(=O)OC 259387428 PLGQKJBCMDNPIQ-UHFFFAOYSA-N 222.166 1.708 0 40 BDAB CCn1nc(C)c(CNc2cnn(C)c2)c1F 256052951 PIIAOGLHPKAVBI-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB CCn1ncc(NCc2c(C)cnn2C)c1C 256049749 BGNYMWLCRZJBCA-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Fc1ccc(NCC2CCNCC2)nc1 44509274 AGGVITTWXLUOCU-UHFFFAOYSA-N 209.268 1.632 0 40 BDAB O=C(O[C@@H]1NC[C@]12CCC2(F)F)C(F)(F)F 675082802 LJBDMIGFXACMQE-UJURSFKZSA-N 245.147 1.437 0 40 BDAB CN1C(=O)C(=O)c2cc(Br)cnc21 80442940 AJQKBOXVCYDTSS-UHFFFAOYSA-N 241.044 1.003 0 40 BDAB in-vitro NC1=NC[C@@]2(CCc3cc(F)ccc32)O1 166577035 KRYTZQVSKDZPMU-LLVKDONJSA-N 206.220 1.312 0 40 BDAB O=Cc1ccc(F)c(Br)n1 147772036 XLMMMQPNBKSQBF-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB O[C@@H]1C[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12 5120986 CEHXFVIZASBKFQ-KFWWJZLASA-N 224.283 1.773 0 40 BDAB O=C(N[C@@H](C(=O)O)c1ccccc1)[C@H]1CCCO1 11890472 PNXOCTYUXPUBNW-GHMZBOCLSA-N 249.266 1.108 0 40 BDAB CCOC(=O)c1cc(C(=O)O)c(C)nc1C 15121067 UXGIEYNFUOSRFI-UHFFFAOYSA-N 223.228 1.573 0 40 BDAB O=S1(=O)[C@H]2C=CC=C[C@H]2[C@H]2C=CC=C[C@@H]21 16789908 MGTGABPCZWXAIV-USZNOCQGSA-N 220.293 1.636 0 40 BDAB C[C@@H]1Cc2c(nc(-c3ccccc3)[nH]c2=O)O1 16920409 ZQOWNKCTBASKPH-MRVPVSSYSA-N 228.251 1.760 0 40 BDAB Cc1cc(C)nc([C@H]2CCCCN2CC(N)=O)n1 205673277 ONICZKZMMWIDKK-LLVKDONJSA-N 248.330 1.106 0 40 BDAB CCCC(=O)O[C@H]1C[C@H]1C(=O)OCC 1681270 XBJSMEDPGHNCRI-SFYZADRCSA-N 200.234 1.281 0 40 BDAB C=CCN1C(=O)N/C(=C/c2ccccc2)C1=O 5517560 YIONUAXUPYDAJH-PKNBQFBNSA-N 228.251 1.765 0 40 BDAB Fc1c(C2CC2)nc[nH]c1=NCc1cccnc1 1888843080 SFOJOLXDMZUVPO-UHFFFAOYSA-N 244.273 1.922 0 40 BDAB C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)NC(N)=O 20309433 ILIBWCSOHHDWNL-MRVPVSSYSA-N 247.298 1.171 0 40 BDAB Cc1csc(CCNC(=O)[C@H]2CCCO2)n1 31849004 KZZUUIPPZCGWTO-SECBINFHSA-N 240.328 1.289 0 40 BDAB CCCCOCCCNC(=O)N1CCOCC1 2727446 DRQMYBHZLJLINI-UHFFFAOYSA-N 244.335 1.235 0 40 BDAB C=CC(=O)OC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100024780 DKDKCSYKDZNMMA-WPMGSTCASA-N 222.284 1.799 0 40 BDAB O=c1[nH]ccn(-c2ccccc2Cl)c1=O 1542989747 JSMNLMVWOZHSDJ-UHFFFAOYSA-N 222.631 1.179 0 40 BDAB COC(=O)[C@H]1CCCN1c1ccc(CO)cc1 22016406 QXLKIICPSJEAMM-GFCCVEGCSA-N 235.283 1.321 0 40 BDAB C[C@]1(CCC(=O)O)[C@H]2C[C@H]3[C@@H]([C@H]2O)[C@]31C 2332243403 RATAZUMERJXNLP-ZBOMJQMUSA-N 210.273 1.504 0 40 BDAB CC1(C)OC(=O)N(C[C@@H]2CCCO2)[C@@]1(C)O 32608 JONCYJRESMMGOE-KWQFWETISA-N 229.276 1.105 0 40 BDAB Cc1cccc(CNC(=O)c2cccnc2N)c1 50209041 RDYHQYNIYFLVHM-UHFFFAOYSA-N 241.294 1.902 0 40 BDAB Cc1[nH]c2ccc(C(=O)NCC(=O)O)cc2c1C 20548795 NISHXPDFROBLGQ-UHFFFAOYSA-N 246.266 1.599 0 40 BDAB COC(=O)c1ccc(N2C(=O)CCC2=O)cc1 240072 PZDXBHKHLXZGRX-UHFFFAOYSA-N 233.223 1.127 0 40 BDAB O=C1O[C@@H](CO)CN1c1ccc(Cl)cc1 1420670 YHROXANOYKBTMD-SECBINFHSA-N 227.647 1.658 0 40 BDAB Cc1ccc2nc(N(C)C)nc(N)c2c1 1595640 ORVFJIHLKMCYEL-UHFFFAOYSA-N 202.261 1.586 0 40 BDAB CCC[C@H](C)C(=O)NCC(=O)OCC 2735076 ZTNMJZMFUHKGFY-QMMMGPOBSA-N 201.266 1.102 0 40 BDAB O=C(O)C1(C(=O)O)C[C@H]1c1ccccc1 4765669 TYTIFABDVSLOJD-QMMMGPOBSA-N 206.197 1.330 0 40 BDAB O=NNc1cnc(Br)cn1 6524494 IBFQMOTYMYHWNY-UHFFFAOYSA-N 202.999 1.332 0 40 BDAB O=C(NCC(F)(F)F)c1ccc(Cl)nn1 37485545 KHHCAVJKNYOJAW-UHFFFAOYSA-N 239.584 1.422 0 40 BDAB COC(=O)[C@H]1NC(=O)[C@@]2(C)CC[C@H]1C2(C)C 103708231 MSBDSSNIFTVKTO-RGNHYFCHSA-N 225.288 1.100 0 40 BDAB CCCN1C(=O)/C(=C\c2ccco2)NC1=S 9912900 UMUSGCRMOHVNQA-VQHVLOKHSA-N 236.296 1.747 0 40 BDAB CC(C)Cn1nccc1[C@H]1CCCN1CCN 22763045 UAGVVJXWBKWAPK-GFCCVEGCSA-N 236.363 1.635 0 40 BDAB Nc1cccc(C[C@H]2SC(=O)NC2=O)c1 1396291 WFKLCAMMJLTHON-MRVPVSSYSA-N 222.269 1.163 0 40 BDAB COC(=O)[C@H](C(C)=O)C(=O)c1ccccc1F 100232662 WWQYSGWWKOIREV-SNVBAGLBSA-N 238.214 1.387 0 40 BDAB Cc1ccccc1CC(=O)NCCCO 35109428 DRPASANLQWGIQF-UHFFFAOYSA-N 207.273 1.036 0 40 BDAB Cc1cccc(C(=O)Nc2nc[nH]n2)c1O 57378579 JQGJRNBULRNGIS-UHFFFAOYSA-N 218.216 1.071 0 40 BDAB CN1C[C@H]2C[C@H]1CN2C(=O)OC(C)(C)C 100020337 VYYZBKDBMOBMBG-DTWKUNHWSA-N 212.293 1.310 0 40 BDAB Cc1ccc(/C=C/C(=O)Nc2ccn(C)n2)o1 44871971 UQNWDAOHMAASDU-AATRIKPKSA-N 231.255 1.973 0 40 BDAB CCOC(=O)N1CCC(c2ncc[nH]2)CC1 44831816 KDKYTVUHWKJCGU-UHFFFAOYSA-N 223.276 1.746 0 40 BDAB in-vitro CNCC(=O)Nc1cc(Cl)ccc1OC 3336050 BGZGQXSNSZEMPJ-UHFFFAOYSA-N 228.679 1.507 0 40 BDAB in-vitro COc1cccc(C(=O)N2CCCC2)c1O 12904514 MVMMTWFZMZWKPW-UHFFFAOYSA-N 221.256 1.637 0 40 BDAB Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1C 38478125 OZZMIMUMBCVSNG-UHFFFAOYSA-N 232.239 1.481 0 40 BDAB COC(OC)[C@@H](C)NCc1ccccc1F 70653111 XRNPNLODSUBQSL-SECBINFHSA-N 227.279 1.923 0 40 BDAB Cc1ccc(Cl)c(O[C@@H](C)C(N)=O)c1 13329707 MEURAJVWMGJRLT-ZETCQYMHSA-N 213.664 1.901 0 40 BDAB CCCCc1c(C)nc2ncnn2c1O 18222255 PFTKABXJYPQOOC-UHFFFAOYSA-N 206.249 1.481 0 40 BDAB O=C(c1cn[nH]n1)N1CC[C@H]2CCCC[C@H]2C1 65467125 SRCGJJVEFKEIBA-ZJUUUORDSA-N 234.303 1.457 0 40 BDAB Cc1nonc1NC(=O)c1ccc(F)cc1 8915139 VBDAXEKZWQQCEA-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB NC(=O)CNc1cccc2ccccc12 5940018 BFHXHUYWYDWMEL-UHFFFAOYSA-N 200.241 1.737 0 40 BDAB CCC1(CC)C(=O)N(C)C(=O)N=C1NC 16051231 RXMDGBPKUGONKK-UHFFFAOYSA-N 211.265 1.003 0 40 BDAB Cc1cccc(NC(=O)CN2CCNCC2)c1C 19797587 YIBWCYZYAXQOBI-UHFFFAOYSA-N 247.342 1.147 0 40 BDAB in-vitro C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)O 9646792 BUVFACKZPHADQE-QMMMGPOBSA-N 217.224 1.586 0 40 BDAB in-vitro CCn1cc(CN2C[C@@H](C)OCC2(C)C)cn1 97139468 YAGVGKQIPDXBGU-LLVKDONJSA-N 237.347 1.902 0 40 BDAB COC(=O)[C@H](NCc1cccn1C)C(C)(C)C 97162272 AZIMJFORLPYZCP-NSHDSACASA-N 238.331 1.702 0 40 BDAB Cn1cnc2c1[C@H](COCC1CCCC1)CNC2 306123382 ALUIWMGDRDXZPO-LBPRGKRZSA-N 249.358 1.814 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CON[C@@H]2C1 95080452 CTIQOBZAVKTZKX-VXGBXAGGSA-N 248.282 1.158 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1[C@H](CO)[C@H]2CC[C@@H]1C2 114965166 RWSFXMOBGKTOCH-IVZWLZJFSA-N 227.304 1.767 0 40 BDAB CC(C)Nc1cccc(C(=O)N[C@@H](C)CO)c1 95978290 GRFRDGLZGAFAJV-JTQLQIEISA-N 236.315 1.618 0 40 BDAB O=C(NCCCn1ccnc1)N[C@@H]1C=CCCC1 89884695 ODXHSTRXSOFVBK-GFCCVEGCSA-N 248.330 1.681 0 40 BDAB CCCn1nccc1CNc1cn(C)nc1C 20351019 JTVBZBZGMYFUFF-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB c1ccc2c(c1)CCN(C[C@@H]1CCNC1)C2 42783432 ZBFILZDQJHWAFT-GFCCVEGCSA-N 216.328 1.654 0 40 BDAB in-vitro COc1cncc(-c2cccc(N)n2)c1 32592826 WBIREZQEJICPEE-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB COC(=O)c1c[nH]c2cccc(OC)c12 35323027 QPCLDGGSAWJMAB-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB CCOC(=O)[C@H](N)[C@H](C(C)C)N1CCCCC1 72210529 GIYCRJHTIHENPE-NEPJUHHUSA-N 242.363 1.387 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1C(=O)O 39093929 ZVABYODYESELSO-RQJHMYQMSA-N 215.249 1.232 0 40 BDAB CCc1cnc(N2CCC[C@@H](CO)C2)nc1 259189164 HNEKKENHIHNLEQ-LLVKDONJSA-N 221.304 1.248 0 40 BDAB CCOC(=O)Cn1cc(-c2cccs2)nn1 78496460 IKENVKSTKNBCNS-UHFFFAOYSA-N 237.284 1.570 0 40 BDAB CC(=O)NCCCn1c(=O)oc2ccccc21 72397423 YIGARPBQMYCDMR-UHFFFAOYSA-N 234.255 1.121 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2ccccc2=O)C1 34862819 CIWFMQANJKHTDE-VXGBXAGGSA-N 248.326 1.353 0 40 BDAB CCC[C@H]1NC(=O)N(C)C(C)=C1C(=O)OCC 210343002 FJVUSSBQGNDFFG-SECBINFHSA-N 240.303 1.647 0 40 BDAB CC[C@@](C)(Nc1ccccc1)[C@H](CN)CO 72210373 MNVSZBWXJWTAFU-DGCLKSJQSA-N 222.332 1.834 0 40 BDAB C[C@@H](C(=O)NCCn1ccnn1)c1ccccc1 131765430 OGVJDIHCHHBYCA-LLVKDONJSA-N 244.298 1.198 0 40 BDAB Cc1cc(CCO)cnc1N1CCCCC1 72222472 SOPPBVIGJJVRLU-UHFFFAOYSA-N 220.316 1.915 0 40 BDAB Cc1nc(CN)sc1Br 83883339 JTFHAQOEYDUKNY-UHFFFAOYSA-N 207.096 1.673 0 40 BDAB CS(=O)(=O)c1ccc([C@H]2CCCNC2)cc1 82328391 VJMKJDZGCCCTAK-NSHDSACASA-N 239.340 1.557 0 40 BDAB O=C(O)[C@H]1C[C@H](Cc2ccccc2)CCN1 74079747 NNFRPINCKNGGAJ-NWDGAFQWSA-N 219.284 1.682 0 40 BDAB Cc1cccc(CCN2C[C@H](C(=O)O)CC2=O)c1 49835151 DHZHDFISUUSFOA-GFCCVEGCSA-N 247.294 1.471 0 40 BDAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(C)=O 222742611 XZNMNQUAJIBLGY-NSHDSACASA-N 248.326 1.560 0 40 BDAB CCc1cc(OC)c(OC)cc1C(=O)N(C)C 41126174 JYCQWJPJRRTTCW-UHFFFAOYSA-N 237.299 1.968 0 40 BDAB COC(CNC[C@@H](C)C(=O)OC(C)(C)C)OC 47219077 NPGBSFXUQKOYSB-SECBINFHSA-N 247.335 1.173 0 40 BDAB C[Si](C)(C)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 195530089 CNUHEUBDOBFNJD-AOOOYVTPSA-N 237.375 1.815 0 40 BDAB Clc1cc2nnc(C3CCOCC3)n2cn1 61673102 ATWQETDYEYJVES-UHFFFAOYSA-N 238.678 1.672 0 40 BDAB in-vitro Cc1noc(COC(=O)C2=CCCCC2)n1 195572355 YUZCLTSRMIBZQG-UHFFFAOYSA-N 222.244 1.922 0 40 BDAB CC(=O)NC(=O)c1ccc(-c2ccccc2N)o1 85346773 DPVILJJDTLLALY-UHFFFAOYSA-N 244.250 1.805 0 40 BDAB Oc1nc(C(F)(F)F)nc2c1CCCN2 96517521 LHKQPQDKNUDOBB-UHFFFAOYSA-N 219.166 1.559 0 40 BDAB O=c1c2c(cnn1C1CCCC1)CCCN2 95098017 GHLVXSKHFHQOAN-UHFFFAOYSA-N 219.288 1.717 0 40 BDAB C[C@H]1C[C@@H](NC(=O)NCC(F)F)CS1 334728294 ZNDQFDCZTUWKGD-NTSWFWBYSA-N 224.276 1.445 0 40 BDAB CC(=O)N1CC[C@@H](c2nc(C(C)(C)C)no2)C1 95408393 QQLGSBOLMXDFAA-SECBINFHSA-N 237.303 1.703 0 40 BDAB C1CC1NC[C@H]1CC[C@H](CNC2CC2)O1 242463468 DBVWEWZTTDSHOA-VXGBXAGGSA-N 210.321 1.038 0 40 BDAB CCCCCC(=O)OC[C@H]1COC(=O)C1 253394181 ARXPTSNBVAKGCE-VIFPVBQESA-N 214.261 1.673 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CNC1(C)C 710676184 FWACVPZJEAHSPV-ZETCQYMHSA-N 200.282 1.262 0 40 BDAB COc1cnc(CO)cc1Br 147892635 IGLCXLUTHSPRDJ-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB c1nc2c(c(O[C@@H]3CCSC3)n1)CCC2 585651588 FNOFNORQXKTCFO-MRVPVSSYSA-N 222.313 1.850 0 40 BDAB COCCCNC(=S)N1C[C@@H](C)O[C@H](C)C1 2766749 RVHOOLRJFVZYQP-NXEZZACHSA-N 246.376 1.007 0 40 BDAB CN1CCCN(C(=O)Nc2ccccc2)CC1 16189038 PAZQWNVLPLDOFA-UHFFFAOYSA-N 233.315 1.856 0 40 BDAB Cn1ncnc1N1C[C@@H]2CSC[C@]2(C)C1 897491412 VDPZHISGEVATAM-SCZZXKLOSA-N 224.333 1.004 0 40 BDAB Brc1ccc([C@H]2CNCCO2)nc1 96894375 RZIWBGHCXXIWNP-SECBINFHSA-N 243.104 1.505 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)[C@@H]2C(=O)O 96988277 AKVVYXLGIYZXKV-HRDYMLBCSA-N 241.287 1.574 0 40 BDAB CC(=O)c1ccc(C(=O)O[C@@H]2CCOC2)cc1 97084207 QLHNEZZZUFZPIB-GFCCVEGCSA-N 234.251 1.835 0 40 BDAB CCCc1nnc2n1N=C(C)[C@@H](C(=O)O)S2 9280299 IHVOPRZAGKZQMD-ZETCQYMHSA-N 240.288 1.014 0 40 BDAB O=C(O)C1(c2cccc(F)c2)CCOCC1 9280609 YRTZKIQGOZNELV-UHFFFAOYSA-N 224.231 1.959 0 40 BDAB in-vitro CC[C@H](C)NC(=O)Cc1ccccc1N 20155686 VLALGFOAMPESEF-VIFPVBQESA-N 206.289 1.726 0 40 BDAB CCOC(=O)C1=C(C)N(C(C)C)C(=O)C1 1688018 YHBXDCQDCJYOOJ-UHFFFAOYSA-N 211.261 1.464 0 40 BDAB COC(=O)N[C@@H](Cc1ccccc1)C(=O)OC 5997371 JIHFRPSFLTXYEP-JTQLQIEISA-N 237.255 1.127 0 40 BDAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 5725987 POESARFBVDOHKT-OXMRFTEPSA-N 224.256 1.764 0 40 BDAB CC1(C)c2ccccc2N2CC(=O)N(N)[C@]21C 5261059 GTIFKVGTAGFFJK-ZDUSSCGKSA-N 231.299 1.216 0 40 BDAB biogenic Cc1cccc2c(O)c(C=O)c(=O)[nH]c12 5490934 ZQGNFKWCLGMTMV-UHFFFAOYSA-N 203.197 1.355 0 40 BDAB Cn1nnc2c(Cl)cc(Cl)cc2c1=O 6925437 BCIOBWZLXBMHTB-UHFFFAOYSA-N 230.054 1.635 0 40 BDAB CC(C)CSc1nc(N)nc2[nH]cnc12 8615492 WGXJIGHESDSRQD-UHFFFAOYSA-N 223.305 1.683 0 40 BDAB O=C(NC1CC1)c1cc(=O)c2ccccc2o1 4948880 XOTWYAZVLIKJAS-UHFFFAOYSA-N 229.235 1.685 0 40 BDAB CC(C)(C)c1ccc(N2C[C@H]3CNC[C@@H]3C2)nn1 1888844095 JDLZRICOLPWOSQ-GHMZBOCLSA-N 246.358 1.430 0 40 BDAB COc1ccccc1OCCNC(=O)[C@@H]1C[C@@H]1C 31243585 VRDPXSADVZHONY-WDEREUQCSA-N 249.310 1.846 0 40 BDAB CC(C)CNC[C@@H](O)COCc1ccco1 37852119 PCWOYFOFYXQUGK-LLVKDONJSA-N 227.304 1.403 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1cccc(C)n1 40493354 DERVAJBNFMYWGP-LBPRGKRZSA-N 247.342 1.604 0 40 BDAB NC(=O)c1cc(N)ccc1OCc1ccccc1 41079849 UHGUGVVYQQJVOZ-UHFFFAOYSA-N 242.278 1.947 0 40 BDAB COC[C@]12CCCO[C@H]1CCN(C(C)=O)C2 2055771593 KSDBMUXLKMSLOQ-NWDGAFQWSA-N 227.304 1.050 0 40 BDAB Cc1nc(C)c(C(=O)N[C@H]2COC[C@H]2F)s1 585298802 JXBSEXCWMHQZBF-SFYZADRCSA-N 244.291 1.227 0 40 BDAB CCN(C/C=C/c1ccccc1)[C@H]1CCNC1=O 282379977 OKCUERLRLQJWCC-MRZGDXHCSA-N 244.338 1.910 0 40 BDAB COC(=O)C1(C(=O)OC)C[C@@H]1c1ccccc1 22008977 HEDVHUQQVZUKBN-SNVBAGLBSA-N 234.251 1.506 0 40 BDAB O=C(NC[C@@H]1CCCO1)NC1CCCC1 30984714 GZCFMEFTVSKHDE-JTQLQIEISA-N 212.293 1.407 0 40 BDAB O=Cc1ccccc1OCC(=O)NCC1CC1 20030919 OIZNBHALORDAMX-UHFFFAOYSA-N 233.267 1.404 0 40 BDAB in-vitro NCCCCS(=O)(=O)c1ccc(Cl)cc1 20223513 JAHOMWBMEAXUSN-UHFFFAOYSA-N 247.747 1.853 0 40 BDAB COc1cccc(Nc2ncc(N)cn2)c1 40455536 UQSJAPSDYSOVMO-UHFFFAOYSA-N 216.244 1.811 0 40 BDAB Nc1ccnc(C(=O)N2CCO[C@@H]3CCC[C@@H]32)c1 50708024 ALCGHXWULVCMRD-NWDGAFQWSA-N 247.298 1.057 0 40 BDAB CCOC(=O)NCCC(=O)N1CCCCCC1 40513492 VJPRDTYKOPKOHF-UHFFFAOYSA-N 242.319 1.525 0 40 BDAB Cc1nnc(S[C@@H]2CCNC2)s1 51784136 NESNCQCXICRNSV-ZCFIWIBFSA-N 201.320 1.301 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)[C@H]1C[C@@H]1C 32675878 YKHYTEYVLMWHMB-RCOVLWMOSA-N 207.277 1.631 0 40 BDAB C[C@@H]1OC[C@H](Cc2ccc(Cl)cc2)NC1=O 1857795270 ZGOVTGCSMYXJFQ-KWQFWETISA-N 239.702 1.786 0 40 BDAB CC1CCN(C(=O)N2CCOCC2)CC1 318658 LRNTUDSDFGGCMS-UHFFFAOYSA-N 212.293 1.171 0 40 BDAB CCC1(CC)S[C@@H](C)C(=O)NC1=O 1752193 OYXWEOJXJQHXNC-LURJTMIESA-N 201.291 1.323 0 40 BDAB CC(C)COC(=O)[C@@H](O)c1ccccc1 2042655 UXPTXOYCOCXVQX-NSHDSACASA-N 208.257 1.919 0 40 BDAB CCn1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)n1 2779011 XYUFDWNTZVORKN-NXEZZACHSA-N 237.303 1.152 0 40 BDAB CCN(CC)C(=O)CC(=O)C(F)(F)F 100045653 WBGSWMBNIGJJOS-UHFFFAOYSA-N 211.183 1.376 0 40 BDAB c1ccc2c(N3CCOCC3)ncnc2c1 509849 VULHWRUOHMJDCG-UHFFFAOYSA-N 215.256 1.466 0 40 BDAB CC(C)[C@H]1NC(=O)N(C)[C@@H](O)C1(C)C 517382 XXMQVDBTPIXIBY-SFYZADRCSA-N 200.282 1.011 0 40 BDAB biogenic C[C@@H]1C[C@@H](C)CC2(C1)OC(=O)CC(=O)O2 59488091 USRRSBSVAOCWMJ-HTQZYQBOSA-N 212.245 1.629 0 40 BDAB O=C(CN1CCCCCCC1=O)N1CCCC1 47706851 ZPAHDUWUBYDCGQ-UHFFFAOYSA-N 238.331 1.402 0 40 BDAB O=C(NCC1(O)CCCC1)c1ccsc1 42382637 PGMBBOOOJUJEAH-UHFFFAOYSA-N 225.313 1.783 0 40 BDAB Cc1ocnc1CNC(=O)c1cncc(F)c1 97032138 QOTPJEPATONQHX-UHFFFAOYSA-N 235.218 1.447 0 40 BDAB CS(=O)(=O)Cc1nc(-c2cccs2)no1 36393091 BXBHRHNNZOLLKC-UHFFFAOYSA-N 244.297 1.343 0 40 BDAB CCN(CC)CCCNC1CCN(C)CC1 2518431 ZPGIBQNQYWZCOF-UHFFFAOYSA-N 227.396 1.402 0 40 BDAB C[C@@H](Sc1ncnc2ccccc12)C(N)=O 3490735 JQWASTNKFZVCGK-SSDOTTSWSA-N 233.296 1.596 0 40 BDAB COc1ccc(CC(=O)N2CCC[C@H](O)C2)cc1 12976918 MUVVCSSTAIIPEG-LBPRGKRZSA-N 249.310 1.221 0 40 BDAB CCCNC(=O)CCC(=O)NCc1ccco1 6138653 SSDBUSGLGQAIBM-UHFFFAOYSA-N 238.287 1.202 0 40 BDAB Cc1cn2nc(C(=O)O)cc2c(Cl)n1 409424102 XNZPUSUAEHTQFH-UHFFFAOYSA-N 211.608 1.389 0 40 BDAB CCOC(=O)c1cc(N)cnc1Cl 8698236 YEZMAGYEPBNXPV-UHFFFAOYSA-N 200.625 1.494 0 40 BDAB O=C(Cc1ccccc1F)Nc1ncccn1 6227038 OEDHBLQYGSJPPE-UHFFFAOYSA-N 231.230 1.797 0 40 BDAB OCCCSc1nccc(C(F)(F)F)n1 65521358 KENFDMBBDLFTPD-UHFFFAOYSA-N 238.234 1.970 0 40 BDAB CNC(=O)NCc1ccc(NCCOC)cc1 65552868 NGDZLIDUZHQSIO-UHFFFAOYSA-N 237.303 1.174 0 40 BDAB O=C(Nc1ccccc1F)[C@@H]1CSCN1 19475835 XDWHGLTZDREMRA-VIFPVBQESA-N 226.276 1.427 0 40 BDAB in-vitro CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)O 19487801 ZGNBKHDSWBUSTG-RNFRBKRXSA-N 217.290 1.019 0 40 BDAB in-vitro Cc1ccc(-n2cc(C(=O)O)nn2)cc1 15829232 QLYIBBOHIXNWJP-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro C[C@@H](N)[C@@H]1CN(Cc2ccccc2)CCO1 71372321 LKKXFOJWYTZUTH-YPMHNXCESA-N 220.316 1.235 0 40 BDAB in-vitro C[C@@H]1CC[C@@H](CO)CN1Cc1cccn1C 93739041 FOXILAUISDUQKS-VXGBXAGGSA-N 222.332 1.618 0 40 BDAB CC(C)[C@H](NCC(N)=O)c1ccc(F)cc1 71793208 ZCTKQKULYBSQIO-LBPRGKRZSA-N 224.279 1.598 0 40 BDAB Cc1[nH]ccc1C(=O)N(C)[C@H](CO)C(C)(C)C 97374965 GLKCKFIFZPVJFO-LLVKDONJSA-N 238.331 1.802 0 40 BDAB Cc1ccccc1N1CCN(CCN)CC1 22790048 LBPUXJVDEJKNGK-UHFFFAOYSA-N 219.332 1.076 0 40 BDAB O[C@@H]1C=CO[C@@H]2COC3(CCCCC3)O[C@@H]12 98072756 SZCBOVRLIDZTHD-MXWKQRLJSA-N 226.272 1.336 0 40 BDAB Cc1occc1C(=O)N[C@H]1CC[C@H](C(=O)O)C1 95961823 CMXSXPSQPVDFBT-IUCAKERBSA-N 237.255 1.571 0 40 BDAB C[C@@H]1CN(CCCCCCO)C[C@@H](C)O1 75105538 HYQABNUGSUNISB-VXGBXAGGSA-N 215.337 1.648 0 40 BDAB COC(=O)c1ccc2c(c1)[C@@]1(CCN1)CCO2 306145308 BBKPBHUHUGEDRW-CYBMUJFWSA-N 233.267 1.444 0 40 BDAB Cc1cc(F)cc2c(N)c(C(=O)O)cnc12 64874754 AJYDXTHDSMCRIU-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB COC(=O)C[C@H](C)n1cc(Br)cn1 38054191 NVDATDCAPHMJGX-LURJTMIESA-N 247.092 1.770 0 40 BDAB in-vitro O=C(O)c1cccc(C(=O)NC2CCCC2)n1 36756675 AZBJMPKADFEXFQ-UHFFFAOYSA-N 234.255 1.452 0 40 BDAB COC(=O)[C@H]1CC[C@]2(C1)SCCC[S@@]2=O 217905866 OKWMDXTUNBPVJQ-KPCOEVGBSA-N 248.369 1.541 0 40 BDAB COC(=O)[C@@]12C[C@H]3CC[C@]1(C)[C@@]3(C)CN2 34802183 NGOQSYCFYKWLPP-KLHWPWHYSA-N 209.289 1.328 0 40 BDAB Cc1ccc([C@H](CN)N2CCOCC2)cc1C 37179872 HJLWWLBSQZYUJL-AWEZNQCLSA-N 234.343 1.635 0 40 BDAB CC(C)(C)c1noc([C@@H]2C[C@H](F)CN2)n1 409424916 ZKZJPZRTGSKSRD-BQBZGAKWSA-N 213.256 1.740 0 40 BDAB N[C@@H](C(=O)O)c1cc(Cl)c(O)c(Cl)c1 34581759 XNKWTOZWDSBIST-ZCFIWIBFSA-N 236.054 1.783 0 40 BDAB CC(C)CC(=O)N1CCC[C@@H]1c1ccnc(N)n1 72361269 CHYWBANRQWUVPT-LLVKDONJSA-N 248.330 1.768 0 40 BDAB Cc1cccc([C@H]2[C@@H](C(=O)O)CC(=O)N2C)c1 39953693 LUUXCQSBXDIURC-JQWIXIFHSA-N 233.267 1.599 0 40 BDAB CCc1ccc([C@@H]2[C@@H](N)[C@@H]2S(C)(=O)=O)cc1 218452747 AIPMMWQRUVROCI-IJLUTSLNSA-N 239.340 1.087 0 40 BDAB COC(=O)c1cnn(-c2ccccc2F)c1N 71978692 LIGYZJOZDAVFTF-UHFFFAOYSA-N 235.218 1.380 0 40 BDAB O=C1CCN(c2cncc(Cl)n2)CC1 39295431 CQFSUTHSCXIQAB-UHFFFAOYSA-N 211.652 1.299 0 40 BDAB Cc1cccc2c1NC1(CCOCC1)NC2=O 77472206 UXZRGCCJBGSCDM-UHFFFAOYSA-N 232.283 1.657 0 40 BDAB CC(C)c1nnc(N2CCNCC2)s1 31978341 OLABONQAZIKBIR-UHFFFAOYSA-N 212.322 1.071 0 40 BDAB CC(C)Nc1cc(N2CCC(O)CC2)ncn1 79438800 JURPFWGIXOZLPV-UHFFFAOYSA-N 236.319 1.258 0 40 BDAB Cc1ccc([C@H]2[C@H](CO)[C@@H]2S(C)(=O)=O)cc1 218387893 CONVFPDKKWTJBW-SRVKXCTJSA-N 240.324 1.114 0 40 BDAB CCN(C[C@@H]1CCNC1)C(=O)OC(C)(C)C 34353985 NYYCZYNMSIYBIS-SNVBAGLBSA-N 228.336 1.853 0 40 BDAB Cc1cc2c(Cl)nc(N(C)C)nc2[nH]1 35305834 OKWTVUKYMMWSTQ-UHFFFAOYSA-N 210.668 1.986 0 40 BDAB CC(C)(C)c1cn2c(n1)C[C@@H](C(=O)O)CC2 74040131 VJKJECOUSYWXAU-QMMMGPOBSA-N 222.288 1.828 0 40 BDAB OCCn1cc(NC2=NCCCCC2)cn1 217813369 XTHKDLNTBUMBNN-UHFFFAOYSA-N 222.292 1.260 0 40 BDAB C[C@@H](CNc1ccccn1)N1CCN(C)CC1 78988190 PILLCBYAQKNNBK-LBPRGKRZSA-N 234.347 1.129 0 40 BDAB COc1ccc2c(c1)CCC[C@@H]2CC(N)=O 48964157 JJTKGLLAFJRJDT-SNVBAGLBSA-N 219.284 1.991 0 40 BDAB C[C@@H]1CN(C(=O)CCc2cccnc2)C[C@@H](C)O1 48332000 UDWQGMNXZNVYDH-VXGBXAGGSA-N 248.326 1.650 0 40 BDAB COc1cccc(C(=O)CC2OCCO2)c1 85652177 RSVZCPSKSZGAFL-UHFFFAOYSA-N 222.240 1.641 0 40 BDAB COc1ccc(C(C)=O)c2sc(=O)[nH]c12 45235850 GLXAKGKKKOJERU-UHFFFAOYSA-N 223.253 1.801 0 40 BDAB CC(=O)N[C@]12CC[C@](C)(C(=O)C1)C2(C)C 85398670 CSFATJKXDPFPRR-VXGBXAGGSA-N 209.289 1.660 0 40 BDAB O=C(OCC1CCNCC1)c1ccco1 42768440 XQIROVCHMFWIJT-UHFFFAOYSA-N 209.245 1.436 0 40 BDAB O=C1N[C@H](O)c2cccc(Br)c21 141696744 JCKKLQQRXDXCHV-SSDOTTSWSA-N 228.045 1.183 0 40 BDAB O=C(OCCOc1cccnc1)C1CC=CC1 96442235 CULPSMCWUQFPGE-UHFFFAOYSA-N 233.267 1.970 0 40 BDAB COc1c(C)c(C(=O)O)nn1-c1ccccc1 96517729 VIRHCIBCQSWPPE-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB NC(=O)CN1CCC[C@H]1C1CCCCC1 48580403 CDMAYADAXSCQMV-NSHDSACASA-N 210.321 1.516 0 40 BDAB CCC[C@H](C)N1CCN2CCOC[C@@H]2C1 330031803 DMIRQNCZLNRQOI-RYUDHWBXSA-N 212.337 1.191 0 40 BDAB OCc1nnc(S)n1Cc1ccc(F)cc1 96530448 PIJUWQRBRAGROQ-UHFFFAOYSA-N 239.275 1.247 0 40 BDAB CC(C)CN1CC[C@@H]2[C@@H]1CCN2C(=O)N(C)C 96055792 UGKZHXUBRSWFNB-NWDGAFQWSA-N 239.363 1.473 0 40 BDAB CCc1n[nH]c([C@H](N)c2cccc(OC)c2)n1 95533588 CMNJASPKJZPSCU-LLVKDONJSA-N 232.287 1.424 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)c1ccc(N)cc1 96518008 KGDVHTPMNLFSGG-MRVPVSSYSA-N 241.312 1.275 0 40 BDAB CCN1c2cc(F)ccc2CS1(=O)=O 902641994 WWHMLKIZMGYUNU-UHFFFAOYSA-N 215.249 1.495 0 40 BDAB COC(=O)C1(C)C[C@@](C)(CO)C[C@](C)(CO)C1 675030026 IKBCWCCEOWUUKL-RYUDHWBXSA-N 244.331 1.347 0 40 BDAB Cc1cc(C(=O)NCc2nc(C)cs2)[nH]n1 48688183 NNYQSFCEVVTHAJ-UHFFFAOYSA-N 236.300 1.413 0 40 BDAB Cc1c(N)ncn(CC2CC3(CCC3)C2)c1=O 871753101 LYFCNJOEFIRMCP-UHFFFAOYSA-N 233.315 1.714 0 40 BDAB Clc1nc(Cl)c2c(n1)COCC2 72232919 BDNFHGOSDKHGLO-UHFFFAOYSA-N 205.044 1.856 0 40 BDAB CCOC(=O)c1cc2ccccc2c(=O)[nH]1 75627234 FXPFCIUPXHGYCK-UHFFFAOYSA-N 217.224 1.705 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CN)C1 39093784 IHGSPMZBMBIGHI-BDAKNGLRSA-N 214.309 1.639 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@](C)(F)C[C@H]1C(=O)O 214697322 GNBKWDSEVVABRJ-CPCISQLKSA-N 247.266 1.809 0 40 BDAB Cc1ccc(C(=O)N(C)CC(=O)O)cc1 13822441 WKEPQHRTXMIHLM-UHFFFAOYSA-N 207.229 1.152 0 40 BDAB CCC(=O)NC[C@H]1CCCN2CCCC[C@H]12 5427992 LDCQPTDRQJWLOD-VXGBXAGGSA-N 224.348 1.777 0 40 BDAB O=C(/C=C/c1cccs1)NN1CCOCC1 12341646 RKDPSQHGNHRWRJ-ONEGZZNKSA-N 238.312 1.125 0 40 BDAB COc1cccc([C@@H](O)CNC(C)C)c1 12359669 JZRMOFFUDLPSGK-LBPRGKRZSA-N 209.289 1.727 0 40 BDAB biogenic,in-vitro CC(=O)N[C@H](c1ccc(F)cc1)c1nccn1C 12535219 LLZIPBNWTJKZPO-GFCCVEGCSA-N 247.273 1.785 0 40 BDAB Cc1cc2c(s1)c1cn[nH]c(=O)c1n2C 13483363 VJKVUIYLMQWYMD-UHFFFAOYSA-N 219.269 1.785 0 40 BDAB COc1cc(CO)cc(Cl)c1OC 16957925 SIUSKYPZQUVNGZ-UHFFFAOYSA-N 202.637 1.850 0 40 BDAB CCn1nccc1CNCCCOC(C)C 162677552 ZNCALACKDCPBTQ-UHFFFAOYSA-N 225.336 1.808 0 40 BDAB CN1CCC[C@H](c2cncc(-c3ncc[nH]3)n2)C1 205693765 PVPPUXNFBWXCTF-JTQLQIEISA-N 243.314 1.676 0 40 BDAB CCC(CC)CN1CCN(C(C)=O)CC1 157872681 CUPRIEZBQHXWAT-UHFFFAOYSA-N 212.337 1.587 0 40 BDAB CC1(N)COP(=O)(NC2CCCC2)OC1 1704610 MVYHEEYSKWKBLV-UHFFFAOYSA-N 234.236 1.391 0 40 BDAB O=C([C@H]1CCCO1)N1CC[C@H](OCC2CC2)C1 390830237 JQXPGCPPUULIOQ-NWDGAFQWSA-N 239.315 1.193 0 40 BDAB Cc1cc(NC(=O)COC(=O)[C@@H]2C[C@H]2C)no1 5693680 KFAIGTISSJDKPK-HTRCEHHLSA-N 238.243 1.121 0 40 BDAB CN(C)S(=O)(=O)N[C@H]1CCc2ccccc21 32804292 CCAWAQVQXIBBKP-NSHDSACASA-N 240.328 1.070 0 40 BDAB O[C@@H]1CC[C@H]1NCc1cc(F)cc(F)c1 335286391 RQVFMXXLUZUAOG-GHMZBOCLSA-N 213.227 1.578 0 40 BDAB CN[C@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 8496 XPSQPHWEGNHMSK-VIFPVBQESA-N 243.310 1.344 0 40 BDAB in-vitro Cc1noc(CN(CCO)C2CCCCC2)n1 50106378 YCYZGFJZTJXDHV-UHFFFAOYSA-N 239.319 1.505 0 40 BDAB Cc1cc(C(=O)Nc2ccccn2)on1 40473006 IHFKBYIIGIFXMK-UHFFFAOYSA-N 203.201 1.630 0 40 BDAB CN(CCCNC(=O)C1CC1)CC(F)(F)F 40534156 MBXNDGXEMIQOOA-UHFFFAOYSA-N 238.253 1.397 0 40 BDAB NC(=S)c1cc2ccc(O)cc2oc1=O 349032 QRYYSXMCHMIEIJ-UHFFFAOYSA-N 221.237 1.133 0 40 BDAB biogenic CCNCC(=O)Nc1ccc(OC)cc1 2650136 AZWBWZSQVFXLLG-UHFFFAOYSA-N 208.261 1.243 0 40 BDAB in-vitro CSC(SC)(SC)C(=O)N(C)C 1869978 VXRQAMKIDXRJKV-UHFFFAOYSA-N 225.404 1.817 0 40 BDAB Cc1ccc(C(=O)NCCN(C)C)c(Cl)c1 4755312 DCFWJPRRNPOOKZ-UHFFFAOYSA-N 240.734 1.940 0 40 BDAB Cc1cc(N)cnc1Sc1nccn1C 52813770 UVDBOMHSLOHRDY-UHFFFAOYSA-N 220.301 1.857 0 40 BDAB O=C1CN(c2ccc(C(F)(F)F)cn2)CCN1 22096206 JLXAJWSULIVPCN-UHFFFAOYSA-N 245.204 1.037 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)[C@H](CN)C1 107259852 WWJQJSHXCBBXRO-SFYZADRCSA-N 218.272 1.150 0 40 BDAB CN(C)c1cccc(C(=O)Nc2nc[nH]n2)c1 23142597 VTHUORCFIGVRDK-UHFFFAOYSA-N 231.259 1.123 0 40 BDAB COc1ncccc1NC(=O)c1ccco1 47554254 ODFJLKPBUIUXNF-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB O=C(OCC[C@@H]1CCCCN1)c1ccco1 42768455 MTTVICVLCOLFDS-JTQLQIEISA-N 223.272 1.969 0 40 BDAB C[C@@H]1COCCN1C(=O)C1[C@H]2CCCC[C@H]12 102343500 UIGOGFXXUORZIS-VWYCJHECSA-N 223.316 1.670 0 40 BDAB CN(C)CC[C@@H]1Cc2ccccc2C1=O 34534975 XJKFCKOAHVBKLL-LLVKDONJSA-N 203.285 1.993 0 40 BDAB in-vitro Nc1cccc(CC(=O)NC[C@H]2CCCO2)c1 20155063 YSCZBUVWGXFRNU-GFCCVEGCSA-N 234.299 1.107 0 40 BDAB CS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c2c1 107968485 AFEUOABSCCVYMF-UHFFFAOYSA-N 239.252 1.270 0 40 BDAB COC(=O)c1ccc2c(c1)OCCN2C 44200135 QOSLGUQGRUKVCY-UHFFFAOYSA-N 207.229 1.302 0 40 BDAB COc1ccc2c(c1)CCN(CCC(=O)O)C2 35923927 IKIVQFUGDIGGGV-UHFFFAOYSA-N 235.283 1.528 0 40 BDAB CN(CCc1ccccn1)C[C@@H]1CCCCN1 20074297 YBJOCACJYAPFLM-AWEZNQCLSA-N 233.359 1.698 0 40 BDAB CCN(CC)c1ccc([C@H]2C[C@@]2(CN)CO)cc1 62713427 PBYWNARSXHOGLV-HUUCEWRRSA-N 248.370 1.958 0 40 BDAB CCc1onc(-c2cnn(C)c2)c1C(=O)O 69969402 FCPWYFVWHLLZRM-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB Cn1cc([C@H]2CCCN2Cc2nccn2C)cn1 69873348 FLDULTXUBXCNDI-GFCCVEGCSA-N 245.330 1.491 0 40 BDAB CCc1nnc(COc2ccccc2C(N)=O)o1 12971586 PWEJDEXJTUKDFE-UHFFFAOYSA-N 247.254 1.310 0 40 BDAB CN(C)C(=O)N1CCO[C@@H](Cc2ccccc2)C1 62602184 XWMWTWMDAKDRIA-ZDUSSCGKSA-N 248.326 1.612 0 40 BDAB C[C@H](NC(=O)NC[C@@H]1CCCO1)c1cccnc1 13331912 GHESFEFPONFTSX-JQWIXIFHSA-N 249.314 1.621 0 40 BDAB Cc1cc([C@H](C)NS(C)(=O)=O)c(C)o1 49393388 WXBUTOJBMKNRBQ-ZETCQYMHSA-N 217.290 1.507 0 40 BDAB CNC(=O)COc1c(C)cc(C=O)cc1C 20424542 DXMYUKICWKDCHW-UHFFFAOYSA-N 221.256 1.241 0 40 BDAB O=C(c1ccccc1)N1CCSCC1 39240866 GORHULGOZTYQCK-UHFFFAOYSA-N 207.298 1.876 0 40 BDAB CCCOc1ccccc1Nc1cn[nH]c(=O)n1 5183629 TZVVNXXAAIMLEQ-UHFFFAOYSA-N 246.270 1.697 0 40 BDAB CCCCCCO[C@H]1CCS(=O)(=O)C1 5297652 FCLQCGQXKDLHRS-JTQLQIEISA-N 220.334 1.770 0 40 BDAB Cc1nnsc1C(=O)NCCc1ccccc1 5239291 OYXUELRBVOCOBB-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB Cc1ccc(NC(=O)N[C@@H](C)c2nc[nH]n2)cc1 92868379 FRMAWRNTUBJEOV-VIFPVBQESA-N 245.286 1.996 0 40 BDAB CN(CC(N)=O)Cc1ccc2ccccc2c1 15306270 SGOUNTWIAOZHSO-UHFFFAOYSA-N 228.295 1.757 0 40 BDAB O=C(c1cccc2[nH]cnc12)N1CCCO1 97163154 AVQFHQWMRRMPIR-UHFFFAOYSA-N 217.228 1.340 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)C[C@@H]1C=CCC1 19506063 MUWBJXZEXGIYJD-GHMZBOCLSA-N 237.299 1.808 0 40 BDAB O=C(NCc1ccccc1F)[C@H]1CCCO1 7754002 WTCWOGKPOLSICO-LLVKDONJSA-N 223.247 1.621 0 40 BDAB C[C@@H](C[S@](C)=O)NC(=O)C1CCCCCC1 96010488 RSLPARHRESJOAU-MGPLVRAMSA-N 245.388 1.840 0 40 BDAB CSC[C@@H](C)C(=O)Nc1ncccc1O 71904762 XVOZGGZJMOWSFZ-SSDOTTSWSA-N 226.301 1.725 0 40 BDAB CN(C)c1ccc(CCCNC(=O)COc2ccc(C(N)=O)cc2)cc1 94216980 FHBBIMGOXXMAEZ-UHFFFAOYSA-N 355.438 1.979 0 40 BDAB CC(C)C[C@@H](C)OC(=O)CNC(=O)C1CC1 84456984 ZHCCNFVFVIWJFD-SECBINFHSA-N 227.304 1.490 0 40 BDAB CCC[C@H](C)C(=O)NCCNC(=O)OCC 84740097 NOVIFRYHKIZKAS-VIFPVBQESA-N 230.308 1.285 0 40 BDAB CC1(C)CNc2ccc(C(=O)O)cc2O1 84772432 LGPSUXUYUNETJU-UHFFFAOYSA-N 207.229 1.968 0 40 BDAB CCCNC(=O)CS[C@H]1CCO[C@@H]1C 95974142 WLAMYKLHEWIMBN-BDAKNGLRSA-N 217.334 1.423 0 40 BDAB c1coc(-c2nc(N3CCOCC3)no2)c1 95997067 JINFGXQHXIWYPF-UHFFFAOYSA-N 221.216 1.166 0 40 BDAB CCOC(=O)[C@H](N)C1(OCC)CCCC1 75110757 ILSJPTXNHKTIDD-VIFPVBQESA-N 215.293 1.226 0 40 BDAB biogenic Nc1cnn(Cc2cc(F)cc(F)c2)c1 67799458 ROFKUQXUXNRBNF-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB Cc1cccc([C@@H]2[C@H](C(=O)O)CC(=O)N2C)c1 39953690 LUUXCQSBXDIURC-ZYHUDNBSSA-N 233.267 1.599 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)c2cccnc2)C1 62912632 WWIRIGOSOZCPQP-GFCCVEGCSA-N 234.255 1.018 0 40 BDAB O=C(O)CN1CCC[C@@H](N2CCCCC2)C1 218802509 NZMQNNMDBXZDLY-LLVKDONJSA-N 226.320 1.021 0 40 BDAB O=C(OCc1nn[nH]n1)[C@@H]1C[C@@H]2CCCC[C@@H]21 1519559259 HGZULIIOVMJMNW-XHNCKOQMSA-N 236.275 1.069 0 40 BDAB CNC(=O)CC1CCN(c2ccccn2)CC1 72348348 NJLMNGZXUVWHOJ-UHFFFAOYSA-N 233.315 1.434 0 40 BDAB Cn1cnnc1[C@@H]1CCN(Cc2ccccc2)C1 72359870 ANIZRBZEHSQYAW-CYBMUJFWSA-N 242.326 1.805 0 40 BDAB CC(C)SCCCN1C(=O)CNC1=O 78555804 ZOYKBSRSIHNZGB-UHFFFAOYSA-N 216.306 1.070 0 40 BDAB NC(=O)c1c(Cl)ccc(Cl)c1C(=O)O 70461136 SGKDPRDIEKGYKH-UHFFFAOYSA-N 234.038 1.791 0 40 BDAB OCC(CO)Cc1cccc2ccccc12 34211876 LSMBUUGOVWEWQQ-UHFFFAOYSA-N 216.280 1.983 0 40 BDAB CCN1CCCC[C@@H]1CNc1nccnc1F 521398364 AVHIXDVDLXNOIZ-SNVBAGLBSA-N 238.310 1.902 0 40 BDAB Cn1c(CCN)nc2ccc(Cl)cc21 40417108 VJWLWZKZCDEHDP-UHFFFAOYSA-N 209.680 1.728 0 40 BDAB Cc1nc(N)ccc1[C@@H]1CCCN1C=O 72218547 SUSGJRSQDPSIIH-JTQLQIEISA-N 205.261 1.266 0 40 BDAB CCOC(=O)c1conc1[C@H](O)c1cccnc1 504332788 ASJAXLUGAJRHFR-LLVKDONJSA-N 248.238 1.328 0 40 BDAB COC(=O)Cc1cc(Cl)nc(Cl)n1 40546524 SZQVBNTVTKQJME-UHFFFAOYSA-N 221.043 1.499 0 40 BDAB OC1(COc2cccc(Cl)c2)CCNCC1 87969843 VQQZTXCZNZEDST-UHFFFAOYSA-N 241.718 1.833 0 40 BDAB NC(=O)[C@H]1CCCCN1C(=O)Cc1ccccc1 192701131 XKCXXRPNGVRSHE-GFCCVEGCSA-N 246.310 1.096 0 40 BDAB O=C1CCc2cc(C(=O)O)cc(F)c2N1 41629109 BUQPAWKOWOAMLC-UHFFFAOYSA-N 209.176 1.409 0 40 BDAB COc1ccccc1Cn1cncc1CN 85196257 UPWCYJWGROMAOU-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB Cc1cc(Cc2cccnc2)c(=O)[nH]n1 199804200 BRSLNMZFPIXYHK-UHFFFAOYSA-N 201.229 1.064 0 40 BDAB NC(=O)C(=S)Nc1ccc(F)c(Cl)c1 98175488 QHHBDQIZUZOJHW-UHFFFAOYSA-N 232.667 1.704 0 40 BDAB CO[C@H]1CCN(Cc2csc(C)n2)C1 267654795 LSVVOVWGYGKSBF-JTQLQIEISA-N 212.318 1.672 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1C(=O)C1=CCCC1 95415264 WZMLLCLRUQTAKY-ZDUSSCGKSA-N 236.359 1.895 0 40 BDAB CCOC(=O)/C=C(\NCC1CC1)C(F)F 96529389 LYKWFLYMHNDXBC-YVMONPNESA-N 219.231 1.698 0 40 BDAB C[C@H](c1nccs1)N1CCC(O)CC1 95147653 GAMJMTZMPWCUPC-MRVPVSSYSA-N 212.318 1.661 0 40 BDAB CCn1ncc(C)c1CNc1ccn(C)n1 256050355 DSUPMKZCEMLBOJ-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB COc1ncc(Br)c2nccnc12 261507475 IYOITLBKHGCADS-UHFFFAOYSA-N 240.060 1.796 0 40 BDAB Clc1cnc(OC2CCNCC2)nc1 95070046 YBKOMXLKZHVIGP-UHFFFAOYSA-N 213.668 1.261 0 40 BDAB O=C(NC[C@@H](c1ccco1)n1cccn1)C1CC1 575606409 VQNLOMUATOWJTM-NSHDSACASA-N 245.282 1.592 0 40 BDAB OCc1c[nH]c2cc(Br)cnc12 721860993 AXVJVUQYMCCGFK-UHFFFAOYSA-N 227.061 1.818 0 40 BDAB CC(C)Oc1ccc(CNC(=O)N2CCC2)cn1 46825111 DUOZLPGPGKHLJJ-UHFFFAOYSA-N 249.314 1.784 0 40 BDAB O=C1CCN(Cc2cccc(F)c2)CCN1 54867666 JWETZXHKSXXXKK-UHFFFAOYSA-N 222.263 1.148 0 40 BDAB CC[C@@H](C)NC(=O)CCc1cccnc1 58162882 FEDGXBODNNIACE-SNVBAGLBSA-N 206.289 1.929 0 40 BDAB C[C@@H]1CN(Cc2nnc(-c3ccco3)o2)CCO1 40479413 ILZHDFXFZQSJHF-SECBINFHSA-N 249.270 1.550 0 40 BDAB NCCSc1ccc([N+](=O)[O-])c2nonc12 96031820 MRRVOHQVHCGWIF-UHFFFAOYSA-N 240.244 1.182 0 40 BDAB in-vitro FC1(F)CN(c2ncc(Cl)cn2)C1 585380708 VANMSKYGAKVJPB-UHFFFAOYSA-N 205.595 1.585 0 40 BDAB CCOCC(=O)Nc1ccc2c(c1)CCC(=O)N2 9134377 QQAXEVDGOUCWAG-UHFFFAOYSA-N 248.282 1.546 0 40 BDAB OCc1c(F)cc(OCCF)cc1F 1776010710 AGTAKKIIWKOHSY-UHFFFAOYSA-N 206.163 1.805 0 40 BDAB C[C@@H]1CNC(=S)N(C(C)(C)C)C1=O 5763768 RNYMOWZKRYALFL-ZCFIWIBFSA-N 200.307 1.138 0 40 BDAB O=C(c1ccccc1F)N1CCC[C@H](CO)C1 5583616 SLIZFDMPNIHXCK-JTQLQIEISA-N 237.274 1.670 0 40 BDAB COc1ccc([C@]2(C)CNCCO2)cc1OC 11803688 GMEUBMIBGGPSAL-ZDUSSCGKSA-N 237.299 1.539 0 40 BDAB C[C@H](c1ccccc1)n1ccnc1CO 13281806 NGIAAMYRVWHVOB-SNVBAGLBSA-N 202.257 1.985 0 40 BDAB c1cc([C@@H]2CCCN2C2CCOCC2)n[nH]1 19695453 NZTHGLCNTMPTCR-LBPRGKRZSA-N 221.304 1.726 0 40 BDAB Cc1cccc(-n2ncc3c(=O)[nH]cnc32)c1C 19723791 DCPWMBJRLAZHLI-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB CN(C)c1nc([C@@H]2CCCN2)cn2cccc12 205689091 FAJNNJTZKRODTN-JTQLQIEISA-N 230.315 1.825 0 40 BDAB Cc1nnc(NC(=O)c2cccs2)nc1C 5533323 IKCYUVFCKPYCOE-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@H]1C=CCCC1 8471840 CZPPYZSPCGEACX-WDEREUQCSA-N 209.289 1.638 0 40 BDAB CC(=O)[C@H]1CCN(C(=O)C2CCCC2)C1 390827380 XGAQZHMWKNOAIG-NSHDSACASA-N 209.289 1.614 0 40 BDAB O=C(NC1CCN(C2CC2)CC1)c1ccoc1 29093449 UBAOQQFFWWGOCK-UHFFFAOYSA-N 234.299 1.636 0 40 BDAB Cc1ccc2c(N)c(C(N)=O)cnc2c1 75601886 CRICITCLEHIEQU-UHFFFAOYSA-N 201.229 1.224 0 40 BDAB CN1CC[C@H](Oc2nccc(C(F)(F)F)n2)C1 585651854 QWOGOHQHNXJNBA-ZETCQYMHSA-N 247.220 1.578 0 40 BDAB Nc1nc(CCNC(=O)c2ccccc2)cs1 61966092 WHSDUEHFYVPWBI-UHFFFAOYSA-N 247.323 1.698 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)c1cccnc1N 50201599 OGCWEGFLHGWJIP-KOLCDFICSA-N 233.315 1.972 0 40 BDAB COCc1cccc(NC(=O)N[C@H](C)CO)c1 40527042 JRHIWZRXKARTTE-SECBINFHSA-N 238.287 1.335 0 40 BDAB C[C@H](C(=O)OC(C)(C)C)N1CCC[C@H]1CO 101634715 GFJULGYGNXOOKE-ZJUUUORDSA-N 229.320 1.173 0 40 BDAB in-vitro COCC(=O)Nc1cccnc1Cl 363740 JNJHXRPIBWBOBD-UHFFFAOYSA-N 200.625 1.320 0 40 BDAB Cc1cccc(CC(=O)NC(C)(C)C(=O)O)c1 52127580 IXCZFHICWDBXRP-UHFFFAOYSA-N 235.283 1.517 0 40 BDAB OC[C@@H](O)CSc1nc2ccccc2[nH]1 295139 HYOLZULDHWDOKF-SSDOTTSWSA-N 224.285 1.008 0 40 BDAB CN(C)c1nccc(N(C)C[C@H]2CCCO2)n1 77215591 UTGJMWSBWUCXMH-SNVBAGLBSA-N 236.319 1.158 0 40 BDAB c1ccc(C2=N[C@@H]3CSC[C@@H]3O2)cc1 1506251 CGYFXQUFPOYHHK-ZJUUUORDSA-N 205.282 1.947 0 40 BDAB CC(=O)O[C@H]1CCCC[C@@H]1OC(C)=O 1555617 NSTPWRQTPXJRSP-UWVGGRQHSA-N 200.234 1.424 0 40 BDAB COc1ccc([C@H]2O[C@@H]2C(=O)O)cc1OC 1714058 GZEQDDZWEHLXLQ-ZJUUUORDSA-N 224.212 1.228 0 40 BDAB CONC(=O)c1cc(C)ccc1N1CCCC1 78764325 VCQVFUSNDRFTAX-UHFFFAOYSA-N 234.299 1.886 0 40 BDAB Cn1ccnc1SCc1cccc(C(N)=O)c1 32827022 ZNFUSFCLBIXCAQ-UHFFFAOYSA-N 247.323 1.811 0 40 BDAB O=C(NC[C@H]1CCCO1)c1ccc(Cl)nc1 413065 FEYMPHPUMTWLEM-SECBINFHSA-N 240.690 1.644 0 40 BDAB CCc1cccc2cc(CN)c(=O)[nH]c12 4902153 WSOZFCYHVABWHX-UHFFFAOYSA-N 202.257 1.549 0 40 BDAB CN(C1CCCCC1)S(=O)(=O)NCC1CC1 71185221 ZBSMTWZBGQLVEC-UHFFFAOYSA-N 246.376 1.495 0 40 BDAB N[C@@H](CC(=O)O)c1cnc(-c2ccccc2)nc1 8730965 DIDOFEZJRBDQRM-NSHDSACASA-N 243.266 1.618 0 40 BDAB O=C(c1ccc(F)cc1)c1ncccn1 37464341 VWPIUVPYXFOGMA-UHFFFAOYSA-N 202.188 1.847 0 40 BDAB in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)CCCC2 23623754 DRYQPUDBKBTBGF-UHFFFAOYSA-N 239.340 1.816 0 40 BDAB CN1C(Cl)=NS(=O)(=O)c2ccccc21 1385232 RCISZGZSERFAFZ-UHFFFAOYSA-N 230.676 1.420 0 40 BDAB C[C@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)O 106897525 PEOGYHFVSGKWTF-KATARQTJSA-N 225.288 1.260 0 40 BDAB Cc1cc(C(=O)NOCc2ccccc2)on1 25284867 DCHFQQUVCTUXKJ-UHFFFAOYSA-N 232.239 1.845 0 40 BDAB Cc1ccsc1CNC(=O)c1ccc[nH]c1=O 25720012 XGCYWYMOYRQNRO-UHFFFAOYSA-N 248.307 1.675 0 40 BDAB O=C(O)c1cncc(N2CCCCC2)c1 26459546 UWDWYCKLOPCIOM-UHFFFAOYSA-N 206.245 1.770 0 40 BDAB in-vitro CNC(=O)C[C@@H](CC(=O)O)c1ccccc1 57513659 SFKCXYACNRNCFE-JTQLQIEISA-N 221.256 1.381 0 40 BDAB CCc1ccc(NC(=O)CSCCO)cc1 2143855 LAVIWIMBHIZLHC-UHFFFAOYSA-N 239.340 1.913 0 40 BDAB O=C(O)c1cc2c(C(F)(F)F)cc(=O)[nH]c2o1 12769439 JUQDBOUNSCDHRS-UHFFFAOYSA-N 247.128 1.838 0 40 BDAB Cc1nc2nc(Cl)nc(Cl)c2n1C 45955418 QOYAVUQDQACXGC-UHFFFAOYSA-N 217.059 1.979 0 40 BDAB CCc1ccc(NC(=O)[C@H](C)NC(C)=O)cc1 13019354 OCMRDPUORDJDGZ-VIFPVBQESA-N 234.299 1.712 0 40 BDAB COCC(=O)Nc1ccc(-n2ccc(C)n2)cc1 28219759 YWODURFKATZNHQ-UHFFFAOYSA-N 245.282 1.766 0 40 BDAB CN1C[C@@](C)(O)C(=O)C[C@H]1/C=C/c1ccccc1 4468811 DHFSZVAQOILKKU-UKQHYNNHSA-N 245.322 1.724 0 40 BDAB COc1ccc([C@@H](O)CCC(=O)O)cc1C 6678495 MEJXHSLFFRKQGX-JTQLQIEISA-N 224.256 1.902 0 40 BDAB COc1cccc(OCc2nnc(S)o2)c1 17946029 LTFGLQCXRUVLPO-UHFFFAOYSA-N 238.268 1.946 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)C1CC=CC1 82865937 JSHXXHISACZRPH-SNVBAGLBSA-N 223.272 1.418 0 40 BDAB CC[C@](C)(CO)NC(=O)Nc1ccccn1 72289106 JLQCLHYVDGROMH-LLVKDONJSA-N 223.276 1.364 0 40 BDAB CCc1ccc(CNCCN(C)C)cc1 22942426 QQZQLOWYMZFUEE-UHFFFAOYSA-N 206.333 1.900 0 40 BDAB O=c1ccc(CO)cn1-c1ccccc1 21981320 YLTGBKWRQSGNOI-UHFFFAOYSA-N 201.225 1.330 0 40 BDAB in-vitro CCCCOC(=O)CNC(=O)[C@@H]1C[C@@H]1C 71802069 FPZJCAOTBSIXRL-DTWKUNHWSA-N 213.277 1.102 0 40 BDAB COCCN1C(=O)C(C)(C)c2cc(N)ccc21 62702301 PCFNOXUBYCNUNJ-UHFFFAOYSA-N 234.299 1.539 0 40 BDAB CCn1cc(N[C@@H](C)C(=O)NC(C)(C)C)cn1 97377357 XQHYCGWDCLALHO-VIFPVBQESA-N 238.335 1.618 0 40 BDAB CCCn1nccc1C(=O)Nc1ccon1 28222512 HYQNQJQQXRZQHX-UHFFFAOYSA-N 220.232 1.533 0 40 BDAB COc1ccc2c(c1Br)C(=O)NC2 89157490 CLUBNXMGJUOTNO-UHFFFAOYSA-N 242.072 1.701 0 40 BDAB in-vitro C[C@@H]1COC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 166339232 KZKMFHYBYZMBPB-SFYZADRCSA-N 245.275 1.095 0 40 BDAB Cc1cc(C(=O)Nc2cn[nH]c2)c(C)o1 35237669 UYJWPTUZEDJTCV-UHFFFAOYSA-N 205.217 1.872 0 40 BDAB CCOC(=O)[C@@H]1C[C@@]2(C)C(=O)CCCC[C@H]2N1 212415297 UDRXRHCGKHMGLZ-OPQQBVKSSA-N 239.315 1.429 0 40 BDAB COc1cc2c(cc1O)[C@@H](O)CN(C)[C@H]2C 3847405 QYKJYRWPFATDSA-CPCISQLKSA-N 223.272 1.441 0 40 BDAB biogenic CC(C)C(=O)N1CCC[C@H](c2ccnc(N)n2)C1 72187611 KFZWRWVARLKOEQ-JTQLQIEISA-N 248.330 1.421 0 40 BDAB C[C@H](c1ccc(F)cc1)N(C)CC(=O)O 79421350 UGKJYJLDMCHGON-MRVPVSSYSA-N 211.236 1.903 0 40 BDAB COc1ccc2oc(=O)cc(C(=O)O)c2c1 72220916 XZCBOVZRBBFBQC-UHFFFAOYSA-N 220.180 1.500 0 40 BDAB CC[C@H](C)NC(=O)Nc1cc(C)nn1C 43435623 BUPIECSPGAAEPC-ZETCQYMHSA-N 210.281 1.649 0 40 BDAB Cc1ccsc1CN(C)C(=O)[C@H](C)N 37805441 FFEWEFNMHJVIFR-QMMMGPOBSA-N 212.318 1.362 0 40 BDAB CCn1nc(C)cc1NC(=O)CCC(=O)O 32508841 HGLDSNCPPUJPQY-UHFFFAOYSA-N 225.248 1.015 0 40 BDAB CCOC(=O)[C@H]1CCc2ccccc2[C@@H]1O 34091318 BQOKNTVDUOXHFI-RYUDHWBXSA-N 220.268 1.846 0 40 BDAB CC(=O)NCC1(CC(=O)O)CCCCC1 33799937 FNUJAQMRFKOBKB-UHFFFAOYSA-N 213.277 1.548 0 40 BDAB Cc1cc(C[C@@](C)(N)C(=O)O)ccc1O 32144450 LVCVNOMTFHVOKR-LLVKDONJSA-N 209.245 1.045 0 40 BDAB CN(C)[C@H](CN)c1cc(Cl)cs1 72220819 FLHHHDFMNIDNPA-SSDOTTSWSA-N 204.726 1.963 0 40 BDAB CCNCc1cc(OC)c2c(c1)OCO2 61003257 FTHCYICJOYVIRC-UHFFFAOYSA-N 209.245 1.533 0 40 BDAB Cn1cc([C@H]2CC(O)=Nc3c2cnn3C)cn1 49544844 RRBULKBADCHPLY-MRVPVSSYSA-N 231.259 1.277 0 40 BDAB CN(CCO)c1ncc(Cl)cc1F 86711404 WBIQOAOWXPGYEU-UHFFFAOYSA-N 204.632 1.303 0 40 BDAB Cc1ccc(NC(=O)c2cn(C)nn2)cc1 41526728 JKDPTTPKMLOVDH-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB Cn1cnnc1SCC[C@H]1CCCCN1 43499389 VFFNYBDIHGROKV-SECBINFHSA-N 226.349 1.439 0 40 BDAB COc1ccccc1[C@H]1CN(C)C[C@H]1C(=O)O 82333244 QLKLSIYMKMAKSD-GHMZBOCLSA-N 235.283 1.425 0 40 BDAB Cc1cc(O)nc(-n2nc(C(C)C)cc2N)n1 85398304 SXFQWQQUDSYSOA-UHFFFAOYSA-N 233.275 1.382 0 40 BDAB COc1ccc2nc(C)cc(NCCN)c2c1 222690005 MNBSBIAEGQDHID-UHFFFAOYSA-N 231.299 1.922 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC(=O)C[C@H]1C[C@H]2O 143761738 RNINRNQYJHRJJT-UJNFCWOMSA-N 241.287 1.088 0 40 BDAB COCC[C@@H](C)N[C@H]1CCCC[C@@H]1C(N)=O 195566511 PAQIWKVEZIUIDW-VWYCJHECSA-N 228.336 1.045 0 40 BDAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccncc1 96057765 QIBXBTLMILGEOL-BFHYXJOUSA-N 248.326 1.460 0 40 BDAB COCc1cc(=O)n(Cc2ncccc2C)cn1 95458698 XMDUACVDPAPYEW-UHFFFAOYSA-N 245.282 1.141 0 40 BDAB CO[C@H]1CCCN(C(=O)NCCCF)C1 94054521 SLGFKKFOYTUBQL-VIFPVBQESA-N 218.272 1.166 0 40 BDAB CO[C@@H](C)c1cc(N)nc([C@@H](C)OC)n1 96529207 XPJAUZCQPWKTBS-NKWVEPMBSA-N 211.265 1.474 0 40 BDAB Cc1cc(-n2cnc(C(=O)O)c2)nc(C2CC2)n1 96517361 VTBOYUXEDIELEC-UHFFFAOYSA-N 244.254 1.546 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H]2CN)c(F)c1 94925431 SKKPYCZPKPUDBE-JTQLQIEISA-N 236.290 1.697 0 40 BDAB CC[C@H]1CCCCCN1C(=O)NCCOC 96418137 KCNRPAMOLQCHRQ-NSHDSACASA-N 228.336 1.997 0 40 BDAB O=C(O)Cc1cc(O)nc(C(F)(F)F)c1 95762036 GWNPTEUJCQXVNX-UHFFFAOYSA-N 221.134 1.433 0 40 BDAB CC(C)n1cc(CN(C)C2CCNCC2)cn1 347050666 QZTIDCWVOXAKIA-UHFFFAOYSA-N 236.363 1.648 0 40 BDAB Cc1ccccc1C(=O)NCCc1cncnc1 253399933 KCSUQEMQPSEDTK-UHFFFAOYSA-N 241.294 1.758 0 40 BDAB Cn1cc(Br)c(OCC2CC2)n1 256051405 JAZLMEFYBVNTLH-UHFFFAOYSA-N 231.093 1.971 0 40 BDAB CCN(CC)C(=O)N1C[C@H](C)O[C@@H](C)C1 4834485 HZYUVHVFMAOIPM-UWVGGRQHSA-N 214.309 1.557 0 40 BDAB C=CC(=O)N1CCOC[C@H]1c1ccccc1 32168021 GXHUQPBTIURUFU-LBPRGKRZSA-N 217.268 1.773 0 40 BDAB O=C(Nc1nncs1)N1CCSCC1 47497927 NOIPDDDUGIERCW-UHFFFAOYSA-N 230.318 1.119 0 40 BDAB O=C(O)c1cnn2ccc(Cl)c(F)c12 1535645737 HVMPFOMRKUBGKK-UHFFFAOYSA-N 214.583 1.825 0 40 BDAB CN1C(=O)c2ccccc2[C@@H]1CC(=O)O 60198396 SFQWGMRYVMVYKQ-VIFPVBQESA-N 205.213 1.288 0 40 BDAB C[C@H](NC(=O)c1ncccn1)c1ccccc1 70642229 FGQSFQDSIAPGSZ-JTQLQIEISA-N 227.267 1.968 0 40 BDAB O=C1COC[C@@H](c2ccc(Cl)cc2)N1 222535309 AGRTXAHPPRVUDA-VIFPVBQESA-N 211.648 1.528 0 40 BDAB CN1C[C@H](CN(C)C2CCCCC2)CC1=O 669739131 RKBXJLVICVYEHR-NSHDSACASA-N 224.348 1.729 0 40 BDAB O=C(C1[C@H]2CCCC[C@H]12)N1CCOCC1 102343526 OCAJSSPRIDSZBO-UWVGGRQHSA-N 209.289 1.281 0 40 BDAB CN1CCC(N2CC[C@H](c3ccn[nH]3)C2)CC1 205689693 LXZDDGAVXIVDLG-NSHDSACASA-N 234.347 1.293 0 40 BDAB CC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2C 19021210 GFCCTWHSTVCVAE-SNVBAGLBSA-N 221.304 1.570 0 40 BDAB O=C(O)[C@@H]1CC(c2c(F)cccc2F)=NO1 20594139 OAYHQYHXYCIVDZ-QMMMGPOBSA-N 227.166 1.542 0 40 BDAB CC1=CC(=O)O[C@@H]2c3ccccc3N(C)C(=O)[C@H]12 5416276 GAZRBEUBVQEJKZ-CHWSQXEVSA-N 243.262 1.823 0 40 BDAB COc1ccc(CN2C[C@H](CO)CC2=O)cc1 11893275 GSKFDYBBQXNJJV-LLVKDONJSA-N 235.283 1.036 0 40 BDAB O=c1c2n[nH]c(=S)n2ccn1-c1ccccc1 13363089 NRKXTKCQHOZNJP-UHFFFAOYSA-N 244.279 1.543 0 40 BDAB Oc1cc2ncc(-c3ccncc3)cn2n1 5338788 ZJMVQOBGDQVGLZ-UHFFFAOYSA-N 212.212 1.497 0 40 BDAB c1ccc2c(c1)CCN=C(N1CCOCC1)N2 6928877 YQQJATIXSJZJTI-UHFFFAOYSA-N 231.299 1.343 0 40 BDAB COCc1cccc(N2C(=O)C=CC2=O)c1 42339117 WRBCPCYRQOKABQ-UHFFFAOYSA-N 217.224 1.262 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(N)C1 521399066 XLKQNJITZONLDY-BXKDBHETSA-N 226.320 1.735 0 40 BDAB Cc1ccc(CN[C@H]2CCCCNC2=O)o1 36976864 XKXDAHOMECTMFA-NSHDSACASA-N 222.288 1.346 0 40 BDAB CN1C(=O)N(c2ccsc2)C(=O)C1(C)C 334749558 JWGMTMMKIXDEAV-UHFFFAOYSA-N 224.285 1.925 0 40 BDAB O=C(Cc1ccccc1)O/C=C1\CCOC1=O 6574954 SRIBNEDVUNLZOC-PKNBQFBNSA-N 232.235 1.603 0 40 BDAB O=C(NCCNc1ccccn1)NC1CCCC1 31053929 QDGMJYONDZADAG-UHFFFAOYSA-N 248.330 1.735 0 40 BDAB CONC(=O)NCc1cccc(OC)c1 31037799 WRNOAZKJRUUULN-UHFFFAOYSA-N 210.233 1.056 0 40 BDAB CS(=O)(=O)c1cc2ccccc2nc1N 20386734 DJEHJEFANSBDSH-UHFFFAOYSA-N 222.269 1.221 0 40 BDAB O=C(Cn1cccnc1=O)NC1CCCCCC1 31780916 KHXIWVUXNHXXPF-UHFFFAOYSA-N 249.314 1.082 0 40 BDAB CCn1cnnc1CNC(=O)c1cccc(F)c1 40535088 HRVNNNSRRCZGMY-UHFFFAOYSA-N 248.261 1.367 0 40 BDAB Cn1c(-c2ccc(O)cc2)n[nH]c1=S 379489 ODCGXUIFQVOILW-UHFFFAOYSA-N 207.258 1.850 0 40 BDAB COc1ccc(C[C@H](C)C(=O)O)cc1OC 11976593 UDWOGKXUYHXPKV-QMMMGPOBSA-N 224.256 1.967 0 40 BDAB in-vitro Cc1cc2ncc(-c3ccccn3)c(N)n2n1 1393610 AQDBSLWHYKWASG-UHFFFAOYSA-N 225.255 1.682 0 40 BDAB CC1(C)CSC(=S)N1CCC(=O)O 1712033 TZGKVHKVPIQPAQ-UHFFFAOYSA-N 219.331 1.573 0 40 BDAB O=C(CCCOc1ccccc1)N1CCOCC1 2728078 XRFCKPUSDCCKCS-UHFFFAOYSA-N 249.310 1.704 0 40 BDAB COc1ccc2c(c1)[C@H](C(=O)O)CC(=O)N2C 4721259 CUVZHUGEDJWLOO-SECBINFHSA-N 235.239 1.230 0 40 BDAB COC(=O)c1sc(C)cc1NC(C)=O 480704 UWONUFLCPRUOHG-UHFFFAOYSA-N 213.258 1.802 0 40 BDAB c1cn(CCCNc2ncnc3[nH]cnc23)cn1 2719606 YRKNUEQFXHPPDI-UHFFFAOYSA-N 243.274 1.052 0 40 BDAB CN(C(=O)c1cnn(C)c1)c1ccc(F)cc1 55750478 MNXWRYSRGUPUPT-UHFFFAOYSA-N 233.246 1.836 0 40 BDAB COC(=O)OCC(=O)N(C)c1ccccc1 22002291 AVTBEKYGACGXAH-UHFFFAOYSA-N 223.228 1.432 0 40 BDAB COc1ccnc(NCCc2ccccc2O)n1 54061106 UPIFFEYJELALFN-UHFFFAOYSA-N 245.282 1.845 0 40 BDAB Cc1ccc(C(=O)Nc2nc[nH]n2)s1 23142711 MNORXKVDZNXKTE-UHFFFAOYSA-N 208.246 1.427 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)cc1F 994053 UYZWVJGVANMSOC-UHFFFAOYSA-N 221.228 1.726 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N[C@H](CC(=O)O)c1ccccc1 105756077 ZQGGISHTBSBBQS-YUSALJHKSA-N 247.294 1.975 0 40 BDAB COC(=O)[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 34584269 LVSNFSRSQZFNPY-IUCAKERBSA-N 243.303 1.853 0 40 BDAB COCCCNCc1cc(C)n(C)c1C 52789732 XYMLOTVHEBVIMG-UHFFFAOYSA-N 210.321 1.768 0 40 BDAB CCCCn1c(=O)[nH]c2ccccc2c1=O 12504791 DSSUNKPFKROAGO-UHFFFAOYSA-N 218.256 1.490 0 40 BDAB in-vitro O=C(NCc1ccccc1)NCC1CC1 25682408 CYPBKXUBWRDZNZ-UHFFFAOYSA-N 204.273 1.896 0 40 BDAB CN(C)C(=O)C[C@](C)(C(=O)O)c1ccccc1 35281832 QYYNPFIFGAZSQR-ZDUSSCGKSA-N 235.283 1.507 0 40 BDAB CCCCNC[C@H](O)COc1ccccc1 2075032 JCLZQRQJFXFGGK-LBPRGKRZSA-N 223.316 1.816 0 40 BDAB Cn1cc(C(=O)N2CCc3ccccc3C2)cn1 27937867 BVDSAWICPSFAPM-UHFFFAOYSA-N 241.294 1.619 0 40 BDAB CC(C)C[C@H](NC(=O)c1cccs1)C(=O)O 11757552 LCTAEUBODKGXEU-QMMMGPOBSA-N 241.312 1.977 0 40 BDAB O=C(Cn1cccn1)N[C@@H]1CCc2ccccc21 12929653 PRNHAVAOJBVUNP-CYBMUJFWSA-N 241.294 1.687 0 40 BDAB CC(=O)C[C@@H]1C[C@@H](O)c2c(O)cccc2C1=O 13376835 YGZHVOWQEXZCOB-LDYMZIIASA-N 234.251 1.607 0 40 BDAB OCc1cc(Cl)c2c(c1)OCCCO2 4206315 LMOWJYPRQLIBBN-UHFFFAOYSA-N 214.648 1.994 0 40 BDAB in-vitro O=C(Nc1cccc(O)c1)c1n[nH]nc1Cl 4476244 QICQEDHXRCLKOD-UHFFFAOYSA-N 238.634 1.416 0 40 BDAB O=[S@@]1CCCS[C@@H]1c1cccnc1 6502303 YNCWKPXQJZVUSK-ZANVPECISA-N 213.327 1.966 0 40 BDAB COCCOCCOc1ccc(N)cc1Cl 14629997 UWTQISLRCHKSTE-UHFFFAOYSA-N 245.706 1.964 0 40 BDAB Cc1cc(C)cc(-n2nnnc2S)c1 17878178 VRIHMSSVQBZMAW-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB in-vitro CC(C)=CC1(C)N2CC3(C)CN1CC(C)(C2)C3=O 19320088 DVZNVVCMMJZSBU-UHFFFAOYSA-N 248.370 1.895 0 40 BDAB biogenic Cc1cccnc1NC(=O)COCC1CC1 60604073 ALOQUZSVUBQOIB-UHFFFAOYSA-N 220.272 1.755 0 40 BDAB Nc1cc2c(cc1Br)CNC2 68591504 WZLBPYWHULGMJR-UHFFFAOYSA-N 213.078 1.635 0 40 BDAB in-vitro CC(=O)N[C@@H](C)C(=O)Nc1cccc(C)c1C 7814180 QYZOZQWMQWWSIW-JTQLQIEISA-N 234.299 1.767 0 40 BDAB CCc1ccc([C@@H](CN)N2CCOCC2)cc1 19796037 BVXQIQGMNYWIPW-CQSZACIVSA-N 234.343 1.581 0 40 BDAB O=C1CCN(c2cnc3ccccc3c2)C(=O)N1 94204349 YUADPVSDSRZKDG-UHFFFAOYSA-N 241.250 1.681 0 40 BDAB C[C@H]1CCCN(c2ccc(-c3nnn[nH]3)cn2)C1 95267433 UMZXEBCIKALLRK-VIFPVBQESA-N 244.302 1.498 0 40 BDAB C[C@@H]1CCO[C@@H]1C(=O)Nc1cc(O)cc(F)c1 95979231 NKBXWWFLZJQBHE-HQJQHLMTSA-N 239.246 1.895 0 40 BDAB CNC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 39225891 JVEQMOLBLSUBLV-ZCFIWIBFSA-N 236.296 1.479 0 40 BDAB O[C@H](CNC1CC1)COc1ccccc1 32011691 AURNLHIKJXJYDP-LLVKDONJSA-N 207.273 1.178 0 40 BDAB Oc1n[nH]c(CN2CCC[C@H]2C(F)(F)F)n1 527630100 RWCAGKGBNHBZQU-YFKPBYRVSA-N 236.197 1.037 0 40 BDAB c1cc(C[C@@H]2CCN(c3cnccn3)C2)ccn1 72381657 DDTPDVDDXYXOEZ-ZDUSSCGKSA-N 240.310 1.941 0 40 BDAB O=C(O)[C@@H]1CCc2nnn(C3CCCC3)c2C1 536948759 QCVDTIKTDICWMG-MRVPVSSYSA-N 235.287 1.583 0 40 BDAB COC(=O)[C@H]1C[C@@H]1C(=O)c1ccc(C)cc1 217817149 CUFDODKBSCBBRH-QWRGUYRKSA-N 218.252 1.987 0 40 BDAB Cc1ccc(-c2noc(CCN)n2)cc1C 75413538 LQKJIHFALBBLJX-UHFFFAOYSA-N 217.272 1.855 0 40 BDAB NC1=NN=C(c2ccc(F)cc2)CS1 32502415 UFKREHYWZYNWGT-UHFFFAOYSA-N 209.249 1.591 0 40 BDAB O=C1Nc2ccccc2CN2C(=O)CC[C@H]12 36460056 QIXZDVWCHNNMDZ-SNVBAGLBSA-N 216.240 1.130 0 40 BDAB CCOC(=O)c1ccccc1N1CCNCC1 34549551 GGJCDMYDZDZXHH-UHFFFAOYSA-N 234.299 1.273 0 40 BDAB c1ncc(COC[C@H]2CCCNC2)s1 72203784 YZYWHQCODWJKGH-VIFPVBQESA-N 212.318 1.659 0 40 BDAB CC(C)C(=O)N[C@@H](C)C(=O)N1CCCCC1 41247551 ZRJNUUPJEBOTGV-JTQLQIEISA-N 226.320 1.160 0 40 BDAB c1ccc(CCNc2ncnc3[nH]ncc23)nc1 41120985 YIIXEOMLJFKFQV-UHFFFAOYSA-N 240.270 1.403 0 40 BDAB CCCc1c(C(=O)O)nn(C)c1Cl 225808143 SNRZZOVXMWJTDT-UHFFFAOYSA-N 202.641 1.724 0 40 BDAB C[C@H]1CN(Cc2ccccn2)CC[C@@H]1N 49712244 NAEAIOLWLQLRLN-JQWIXIFHSA-N 205.305 1.251 0 40 BDAB in-vitro CCc1nc[nH]c(=NCCc2cncnc2)c1F 528198026 NUKUOQLRAGFOBD-UHFFFAOYSA-N 247.277 1.045 0 40 BDAB CCOC(=O)N1CCc2nc(N)sc2C1 82293883 JCPVTENIUKDOIG-UHFFFAOYSA-N 227.289 1.240 0 40 BDAB Cc1ccc(-c2nc3nc(N)nc(O)c3o2)cc1 41154715 IDJDPEBMLYJSQV-UHFFFAOYSA-N 242.238 1.881 0 40 BDAB Cc1nnc([C@@H](C)NC(=O)c2ccco2)o1 531844753 JEYXJLDYNOJMPQ-ZCFIWIBFSA-N 221.216 1.462 0 40 BDAB CCCOc1ccc(OC2CNC2)cc1 42769972 GPQROALGZYAKFI-UHFFFAOYSA-N 207.273 1.826 0 40 BDAB O=C(c1ccsc1)N1C[C@@H]2CNC[C@H]2C1 85282386 NLZZZCNEHWENFE-UWVGGRQHSA-N 222.313 1.040 0 40 BDAB Cc1ccc(F)cc1CN1CCS(=O)CC1 195553466 RIIKGDYNFBFTDN-UHFFFAOYSA-N 241.331 1.698 0 40 BDAB CCCCCn1cnc2c(cnn2C)c1=O 78751417 HGCDFLIJDIXDLL-UHFFFAOYSA-N 220.276 1.320 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccc(OC)cc1 96510026 SJSWFOUUVTXLRG-LLVKDONJSA-N 244.312 1.163 0 40 BDAB CN1C(=O)C[C@H]2[C@@H]1CCN2Cc1ccccc1 96246014 LOMNHTNICMOEGN-STQMWFEESA-N 230.311 1.492 0 40 BDAB CSCCCC(=O)N1CCN=C1SC 96454387 NISBSLNMUSRTLX-UHFFFAOYSA-N 232.374 1.691 0 40 BDAB CC(C)(C)C[C@@H](CO)NC(=O)c1ccon1 92524214 BPYLOZFGKKTKAF-QMMMGPOBSA-N 226.276 1.202 0 40 BDAB Nc1ccc(I)c(N)c1 95863267 SCLFNMKBTWCIFA-UHFFFAOYSA-N 234.040 1.456 0 40 BDAB COc1cccc(NC[C@@H]2C[C@H]2CN)c1 96509427 AHWYKSMUPXDZLA-UWVGGRQHSA-N 206.289 1.702 0 40 BDAB O=C1COc2cccc(Br)c2N1 95762237 BFWNINZPRWATHD-UHFFFAOYSA-N 228.045 1.780 0 40 BDAB C[C@H]1CC[C@H](C(N)=O)CN1c1ncccc1F 97104559 OTZNMLSNEGNWIE-IUCAKERBSA-N 237.278 1.311 0 40 BDAB Fc1cncc(-c2noc(C3CCNCC3)n2)c1 95096655 HAWVEKKEOSTJDA-UHFFFAOYSA-N 248.261 1.738 0 40 BDAB CC(=O)N1CCC[C@@H](Cc2cccnc2)C1 257240011 HRSHPPVSMNJDSP-ZDUSSCGKSA-N 218.300 1.883 0 40 BDAB COC(=O)c1cc(O)c(F)c(Cl)c1 261110631 FUHUZQFJKRHXHA-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB F[C@@H]1COC[C@H]1Nc1ncnc2ccccc12 1537963220 BJTZCKBPBFAPNN-MWLCHTKSSA-N 233.246 1.779 0 40 BDAB CCn1nc(N)cc1C(=O)N(C)c1ccccc1 685936552 FLLMUSWDTCFZSY-UHFFFAOYSA-N 244.298 1.762 0 40 BDAB CNC(=O)CSc1nnc(OC(C)C)s1 59933146 HWPSMYVNEQTDTG-UHFFFAOYSA-N 247.345 1.163 0 40 BDAB Cc1cc(C(=O)NC[C@@](C)(O)C2CC2)c(C)o1 62021576 OFMBFIZZNNORQZ-CYBMUJFWSA-N 237.299 1.787 0 40 BDAB CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccccc1 874957921 YGKBCQDRWUTBLO-STQMWFEESA-N 216.284 1.496 0 40 BDAB CC(=O)N1CC[C@@H](c2ccnc(C)n2)C1 72381481 KGQPHORCPCHLMV-SNVBAGLBSA-N 205.261 1.121 0 40 BDAB CC[C@@H](C)[C@@H](CO)N1C(=O)c2ccccc2C1=O 96308453 JSNQKOOQZZKVLB-BXKDBHETSA-N 247.294 1.690 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2C(=O)CC[C@@H]12 606303316 UZKWOZLBPJIHLQ-VDAHYXPESA-N 211.261 1.489 0 40 BDAB C[C@H]1Cc2ccccc2N1c1nccn(C)c1=O 608014405 XTWZYRRVZBVWGE-JTQLQIEISA-N 241.294 1.863 0 40 BDAB c1ccc2c(C[C@H]3COCCN3)c[nH]c2c1 26898404 OBEIPTLFNWMGFT-NSHDSACASA-N 216.284 1.699 0 40 BDAB in-vitro CC(=O)O[C@H]1CC[C@]2(C)OC(=O)C[C@@H]2C1 5465010 FSCYTWMKSREIAW-QXEWZRGKSA-N 212.245 1.424 0 40 BDAB C/C=C\C(=O)OCC(C)COC(=O)/C=C/C 5732315 GHOJFEBWBWUGGN-XGXWUAJZSA-N 226.272 1.861 0 40 BDAB C[C@@H](NC(=O)NC1CCCCC1)C(=O)O 5912613 RCFOPGZRGVAKMG-SSDOTTSWSA-N 214.265 1.091 0 40 BDAB CC(C)C[C@@H](N)C(=O)N1CCC(C)CC1 19504653 KQJZWORGIQZKCE-LLVKDONJSA-N 212.337 1.618 0 40 BDAB CC1(C)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 5415386 NKZDPBSWYPINNF-KDXUFGMBSA-N 230.260 1.014 0 40 BDAB O=C(COc1ccccc1Cl)NCCCO 35102337 LSKFFLFNHLNSKB-UHFFFAOYSA-N 243.690 1.217 0 40 BDAB c1ccc(-n2ccc(Cn3ccnn3)n2)cc1 128021110 FDTLYAFMLICKOR-UHFFFAOYSA-N 225.255 1.512 0 40 BDAB CCCC(=O)N1CCO[C@@H](c2ccnc(C)n2)C1 2037597094 ZTLAMOVQMSQBKL-GFCCVEGCSA-N 249.314 1.485 0 40 BDAB O=C1NCCC12CCN(Cc1ccoc1)CC2 96046688 DLNPVSORRQRIJH-UHFFFAOYSA-N 234.299 1.382 0 40 BDAB O=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1 22059410 KXGHAWOYZKFFPG-MRVPVSSYSA-N 225.244 1.720 0 40 BDAB in-vitro Cc1cc(NC(=O)N2CCOC[C@@H]2C)no1 31664552 NDLWBIITNVUNGU-ZETCQYMHSA-N 225.248 1.236 0 40 BDAB O=C(O)c1cccc(-c2nc(Cl)n[nH]2)c1 40162982 KRNKCMLPKRDEFE-UHFFFAOYSA-N 223.619 1.823 0 40 BDAB COc1ccccc1C(=O)N1CC[C@@H](CN)C1 50246091 OHCYFCBVNZETID-JTQLQIEISA-N 234.299 1.116 0 40 BDAB CC[C@@H](NC(=O)c1ccccc1)C(N)=S 40352981 QYDNVCLWSYILGK-SECBINFHSA-N 222.313 1.481 0 40 BDAB in-vitro O=C(Cn1cccn1)Nc1ccc(O)cc1 20258238 BSUVSWPKCMWXTE-UHFFFAOYSA-N 217.228 1.227 0 40 BDAB in-vitro COC(=O)[C@@H]1CCC(c2ccccc2)=N1 114443 NAXNNWHGOJPWKA-NSHDSACASA-N 203.241 1.811 0 40 BDAB in-vitro COc1ccccc1-c1nn(C)cc1C(=O)O 31885858 HIDZSJYPLNSYOJ-UHFFFAOYSA-N 232.239 1.794 0 40 BDAB in-vitro Nc1ccnn1[C@H]1CCN(Cc2ccccc2)C1 20596049 PCEMWNOPCGJGPF-ZDUSSCGKSA-N 242.326 1.912 0 40 BDAB in-vitro C[C@H](C(=O)NC(C)(C)C)N1CCCCC1 32797113 ZKPZNDLBPNSEHV-SNVBAGLBSA-N 212.337 1.776 0 40 BDAB COc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1 11890740 AFSBGWWGMOVVAA-LLVKDONJSA-N 249.266 1.384 0 40 BDAB COC[C@@H]1CO[C@H](Cc2ccccc2)O1 1602688 MDYBQSOHZZPJFF-NEPJUHHUSA-N 208.257 1.617 0 40 BDAB COc1ccccc1NC(=O)NCCCO 18176898 PXTRCYQVWCRZCJ-UHFFFAOYSA-N 224.260 1.199 0 40 BDAB C[C@@H]1CCCC[C@@H]1N(C)C(=O)c1cccc[n+]1[O-] 52433007 WAPCGBXCAOMJBH-NEPJUHHUSA-N 248.326 1.971 0 40 BDAB CON(C)C(=O)c1ccc2cc[nH]c2c1 1496102 MANRGINNLUSUNL-UHFFFAOYSA-N 204.229 1.801 0 40 BDAB O=C1CC2(C(=O)N1)c1ccccc1-c1ccccc12 1570443 VMZUIYAYMCCPTP-UHFFFAOYSA-N 249.269 2.000 0 40 BDAB CN(C)[C@H](c1cccnc1)C1COCOC1 1575235 SMZVRZPJXBGNFT-GFCCVEGCSA-N 222.288 1.305 0 40 BDAB in-man CC[C@H](C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 1997535 YYDYCOYEAOTLGT-CPCISQLKSA-N 226.276 1.137 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 4831595 IKLSQBFKMHKBBC-SWOGREBESA-N 222.240 1.540 0 40 BDAB CN(C)C(=O)Cn1ccc2ccc(N)cc21 37222405 QUNLGAXZDMMCHQ-UHFFFAOYSA-N 217.272 1.312 0 40 BDAB in-vitro COCCCNC(=O)c1cc(N)ccc1Cl 8732442 WIPUOTSINWKAFS-UHFFFAOYSA-N 242.706 1.689 0 40 BDAB C[n+]1ccccc1I 556237 WTBMMENXWDHRKE-UHFFFAOYSA-N 220.033 1.116 0 40 BDAB CCc1nccn1-c1ccc(CN)cc1 12395419 PIIINBQRPSNTGY-UHFFFAOYSA-N 201.273 1.893 0 40 BDAB Cc1ccc(-n2nc(C)c(C(N)=O)n2)cc1C 57353061 LQYLNFFAWCOBHA-UHFFFAOYSA-N 230.271 1.291 0 40 BDAB CN(C)/C=C/c1nnnn1-c1ccc(F)cc1 55112161 VYDQTZBSULJFFY-BQYQJAHWSA-N 233.250 1.334 0 40 BDAB Nc1nonc1-c1nc2c(Cl)cccc2[nH]1 55163437 SIIDSPAVAUAIKA-UHFFFAOYSA-N 235.634 1.849 0 40 BDAB C[C@H]1CCCCN1C(=O)C[C@H]1CCCCN1 20597456 YDGAUSYYGSGDDL-NWDGAFQWSA-N 224.348 1.920 0 40 BDAB OCc1ccnc([C@H]2CCCC[C@@H]2O)c1 57348500 CXJCVSAORSXPEU-PWSUYJOCSA-N 207.273 1.592 0 40 BDAB NC(=O)c1cccc(CNC(=O)c2ccco2)c1 25333042 GBZLCFPHGZCOQN-UHFFFAOYSA-N 244.250 1.309 0 40 BDAB CC[C@@H](C)Sc1nc(OC)cc(=O)[nH]1 59417358 SHWRPYPHEAMRCS-ZCFIWIBFSA-N 214.290 1.669 0 40 BDAB C=CC(=O)N1CCC[C@@H]1c1cc(C)no1 37833279 SVOBDOBWXBSQMD-SECBINFHSA-N 206.245 1.833 0 40 BDAB Cc1cccc(C(=O)N2CC[C@@H](C(=O)O)C2)c1C 62117348 YCERMHJKIYZXLC-LLVKDONJSA-N 247.294 1.850 0 40 BDAB CC/C=C(/C)C(=O)N1CCCC[C@@H]1CN 44541483 VNLCUFUENCTAFX-SDKXAQGSSA-N 210.321 1.683 0 40 BDAB C[C@@H](NCC(=O)Nc1ccccc1)[C@@H]1CCCO1 35735852 WANKLARNWVNQJV-YPMHNXCESA-N 248.326 1.782 0 40 BDAB CN1C(=O)[C@H](CCC(=O)O)Cc2ccccc21 64874321 MOMPOZIHENEWLA-SNVBAGLBSA-N 233.267 1.687 0 40 BDAB CC(C)N(Cc1ccccn1)C(=O)c1cc[nH]n1 58264383 QZTYESDAVWZMCC-UHFFFAOYSA-N 244.298 1.856 0 40 BDAB Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)C 58401962 IPAZATSBTFJQMJ-UHFFFAOYSA-N 241.312 1.100 0 40 BDAB Cc1cc(N2CCC3(CC2)OCCO3)nc(C)n1 36393490 XPOYCCYQZKJODC-UHFFFAOYSA-N 249.314 1.437 0 40 BDAB CCOC(=O)c1c(N)cncc1Br 67801633 SPXGHCFJEVUZOO-UHFFFAOYSA-N 245.076 1.603 0 40 BDAB CNCc1nc(-c2ccc3c(c2)OCO3)c[nH]1 36877245 YCGRQKXRDCOIGD-UHFFFAOYSA-N 231.255 1.525 0 40 BDAB in-vitro CN(C)C(=O)CN1CCC[C@H]1c1ccsc1 46088476 AVOXRFVPJAIWSD-NSHDSACASA-N 238.356 1.973 0 40 BDAB Cc1[nH]c(=O)c(C(=O)O)c(C)c1Cl 13424262 ILAMGKVVUJDDSF-UHFFFAOYSA-N 201.609 1.343 0 40 BDAB in-vitro CC(=O)c1c(F)cccc1NC[C@@H](C)O 70789816 IIUJEKMQQHSXCX-SSDOTTSWSA-N 211.236 1.821 0 40 BDAB O=C(Cn1cncn1)NCCCc1ccccc1 8873189 FXMSATSURBCREY-UHFFFAOYSA-N 244.298 1.027 0 40 BDAB COCCN(CC(C)C)C(=O)c1cccnc1 65604238 NFDVACBXECEOTN-UHFFFAOYSA-N 236.315 1.826 0 40 BDAB CCCNC(=O)NC(=O)CN(C)c1ccccc1 7589341 AAXIVBGNBDNCKX-UHFFFAOYSA-N 249.314 1.359 0 40 BDAB CN1C(=O)[C@@H](CC(=O)O)c2ccc(F)cc21 19737112 IRHQMKCLFAKTJU-QMMMGPOBSA-N 223.203 1.360 0 40 BDAB CCCn1c(=N)n(C[C@H](C)O)c2ccccc21 19854840 AFMYZODMVMHWJR-JTQLQIEISA-N 233.315 1.713 0 40 BDAB COc1ccccc1CCN1CCNCC1 19801177 SMYVCLYJLPIIME-UHFFFAOYSA-N 220.316 1.143 0 40 BDAB in-vitro Cc1ccc(SCc2nnn[nH]2)cc1 71773824 XJLKUYYTUMWVRT-UHFFFAOYSA-N 206.274 1.800 0 40 BDAB Cc1cc2c(cc1F)C(=O)N[C@H](c1ncc[nH]1)N2 96429906 DITRSUNWTCZDLM-LLVKDONJSA-N 246.245 1.711 0 40 BDAB C[C@H](C1CC1)N(C)CC(=O)N(C)C1CC1 71825432 RKOZWDUXZDHYGX-SECBINFHSA-N 210.321 1.338 0 40 BDAB CCC(CC)N(C)S(=O)(=O)c1cccnc1 72002479 PYWUDMMBWABPGH-UHFFFAOYSA-N 242.344 1.891 0 40 BDAB C/C=C/C=C/C(=O)N1[C@@H](C)CN(C)C[C@@H]1C 95440479 PECHLAUPQHIOCE-HIAFWNHPSA-N 222.332 1.670 0 40 BDAB O=C(O)c1ccn(CC(F)(F)F)c(=O)c1 98214107 BSWZBVHNXSQHSU-UHFFFAOYSA-N 221.134 1.109 0 40 BDAB Cn1nc(-c2ccccc2)nc1C(=O)O 95935222 BTONEZRMSCZUDO-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro CC(C)NC(=O)N1CCC(CN(C)C)CC1 95949739 JIYOJCBRSIGBBY-UHFFFAOYSA-N 227.352 1.378 0 40 BDAB NC(=O)c1ccc(NCc2cccnc2)c(N)c1 35059388 RCAUEAVKYIOKHJ-UHFFFAOYSA-N 242.282 1.375 0 40 BDAB C[C@@H](O)CNC(=O)c1ccccc1C(F)(F)F 35107421 BNXOZDJIHQVQDV-SSDOTTSWSA-N 247.216 1.816 0 40 BDAB COC(=O)c1cc(N)nc2ccccc12 31623656 UOLQJDYEMFOZBJ-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB COC(=O)[C@H](C(C)=O)C(=O)c1cccs1 36055714 ZSKFIXMFIWJQKD-MRVPVSSYSA-N 226.253 1.309 0 40 BDAB CNCc1cn(CC(=O)O)c2ccccc12 62717165 YSFGAFLUZWRCBF-UHFFFAOYSA-N 218.256 1.445 0 40 BDAB O=C(O)c1ccncc1C(=O)N1CCCCC1 219271203 FOXVPEIYQDPAPM-UHFFFAOYSA-N 234.255 1.406 0 40 BDAB COC(=O)C1=CN(C)C(=O)C[C@H]1c1ccccc1 3846716 ICDKQMXLYGHLLQ-NSHDSACASA-N 245.278 1.689 0 40 BDAB biogenic COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1N 218687208 QPSANWIUZNLNLW-NEPJUHHUSA-N 205.257 1.447 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](CCN)[C@@H](F)C1 217553120 JEOYTRTYHMXANL-ZJUUUORDSA-N 246.326 1.930 0 40 BDAB CCN(CC)CCNC(=O)c1n[nH]cc1Cl 32611216 OAKBJDYDKLJBEH-UHFFFAOYSA-N 244.726 1.135 0 40 BDAB CC[C@@H]1SC2(CCN(C)CC2)NC1=O 13816318 PHOZOHFUXHPOCK-QMMMGPOBSA-N 214.334 1.050 0 40 BDAB in-vitro O=C(OC[C@H]1CCCO1)[C@H]1C[C@H]2C=C[C@@H]1C2 71789824 UBCPWLMQVDVFGE-QCNOEVLYSA-N 222.284 1.921 0 40 BDAB CC(C)c1ncc(Cl)c(C(=O)O)n1 39947535 DRMCXNXIJDQDQF-UHFFFAOYSA-N 200.625 1.952 0 40 BDAB in-vitro CC(=O)OCCc1ccc(O)c(C(C)=O)c1 39282944 DCGRLMABSSGAPH-UHFFFAOYSA-N 222.240 1.700 0 40 BDAB in-vitro COc1ccccc1CN(C(=O)CN)C(C)C 32090036 SZJLIWHWJCENTE-UHFFFAOYSA-N 236.315 1.391 0 40 BDAB CC(C)N(Cc1ccco1)C(=O)[C@H](C)N 79436422 BCKNVJVMYOHBBX-VIFPVBQESA-N 210.277 1.364 0 40 BDAB CCN(CC)[C@@H](CN)c1ccc2c(c1)CCO2 37363622 DPIMLYSVINCYCY-ZDUSSCGKSA-N 234.343 1.963 0 40 BDAB CN1CCC[C@H](c2ccnc(C(=O)O)c2)C1 72344031 KVQCXVKTVGYKSJ-JTQLQIEISA-N 220.272 1.589 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1nc2ccccc2n1C 40465454 KTDYAJLGBVLDJM-NXEZZACHSA-N 243.310 1.846 0 40 BDAB Fc1cccc(OC[C@H]2CNCCO2)c1 70649720 HUFBSYCCTWFASD-LLVKDONJSA-N 211.236 1.193 0 40 BDAB O=C(NCCn1ccnc1C1CC1)c1ccoc1 225567224 PDVHOUGTEWPDFG-UHFFFAOYSA-N 245.282 1.784 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)c1cc(N)n[nH]1 80634716 TWUAYYTUXQEJDY-MRVPVSSYSA-N 242.282 1.583 0 40 BDAB COC(=O)c1ccc([C@@H]2CCCC2=O)nc1 85400055 RVIKRLPISXCFNZ-VIFPVBQESA-N 219.240 1.705 0 40 BDAB Cc1cnn([C@@H](CN)c2ccccc2)c1 42899578 OTIMKBWNQHIEFO-LBPRGKRZSA-N 201.273 1.740 0 40 BDAB Cc1nc(C(C)C)ncc1C(=O)N1CCOCC1 225791249 HYHLNZFQOJFPDI-UHFFFAOYSA-N 249.314 1.381 0 40 BDAB O=C(NCCc1ccc[nH]1)[C@@H]1C[C@@H]1C1CC1 89352144 GFUMRGANHLDWAQ-VXGBXAGGSA-N 218.300 1.720 0 40 BDAB CCS(=O)(=O)[C@@H]1C[C@@H]1c1cccc(N)c1 96510170 FEOHXRCIJFYQIE-GHMZBOCLSA-N 225.313 1.559 0 40 BDAB O=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=NN1 141239000 QQOIUXZRZBSKCD-VIFPVBQESA-N 224.647 1.491 0 40 BDAB CC1(C)[C@H]2CN(C(=O)c3cnccn3)C[C@H]21 98013443 DLKKVUSPMDJBEO-DTORHVGOSA-N 217.272 1.205 0 40 BDAB CCS(=O)(=O)[C@](C)(Br)C(C)=O 96518652 IRJZUNPDLVNYPM-LURJTMIESA-N 243.122 1.121 0 40 BDAB COC(=O)C(=O)c1cc(C)c(F)c(C)c1 95740259 LJMANDQODXCKNR-UHFFFAOYSA-N 210.204 1.798 0 40 BDAB NCC1CCN(Cc2n[nH]c3c2CCCC3)CC1 96523626 SOMHYEDWTJFGKU-UHFFFAOYSA-N 248.374 1.459 0 40 BDAB C[C@H]1CC(OC(=O)[C@@H]2COCCO2)C[C@H](C)C1 96442586 ASXFIBXAWBATJR-FOGDFJRCSA-N 242.315 1.770 0 40 BDAB Cc1ccc(CN2C[C@H]3[C@@H](CN)[C@H]3C2)s1 248118988 UHTVMCZQSTYLCG-ZSBIGDGJSA-N 222.357 1.693 0 40 BDAB COc1ccc(C(=O)N2C[C@@H]3C[C@H]2CS3)o1 653879953 AIHHUAYOMBUKJX-YUMQZZPRSA-N 239.296 1.618 0 40 BDAB C[C@@H]1C=C(NC(=O)OC(C)(C)C)CNC1 953095536 AJSVANJRYXTPSW-MRVPVSSYSA-N 212.293 1.634 0 40 BDAB CCN(CC)C(=O)CC(C)(C)CC(=O)O 61826105 DIGWULCOWBYMIR-UHFFFAOYSA-N 215.293 1.746 0 40 BDAB C[C@@H](OC(=O)c1nccnc1N)c1cccnc1 70011937 NVITYKMCPXIREO-MRVPVSSYSA-N 244.254 1.372 0 40 BDAB O=C1OC(F)(F)[C@@](F)(C(F)(F)F)O1 165891644 NQVYJHFUMNISSO-UWTATZPHSA-N 210.029 1.974 0 40 BDAB CNCC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 95075940 BFGCSPMSQGLQIH-SNVBAGLBSA-N 228.336 1.853 0 40 BDAB C=CC(=O)O[C@H](CC)O[C@@H](CC)OC(=O)C=C 95864351 BPUPTQUTGHCAHD-RYUDHWBXSA-N 242.271 1.934 0 40 BDAB in-vitro C[S@@](=O)CCNCc1c(F)cccc1Cl 89493099 LLMWUIQWQPZPCO-HNNXBMFYSA-N 249.738 1.947 0 40 BDAB Cc1cc(C(=O)O)c2cccc(O)c2n1 39121338 FDLRWTVKQDEJOS-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB CSN1C(=O)c2cc(C)nc(Cl)c2C1=O 165966 FWXJRCKSKDPYHH-UHFFFAOYSA-N 242.687 1.917 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CCNC[C@@H]1C2 106185010 UVXQLUZASNYBCQ-KWQFWETISA-N 212.293 1.263 0 40 BDAB COCCCNC(=S)NC(C)(C)C 13820550 NCRGHTNDKUCAHO-UHFFFAOYSA-N 204.339 1.286 0 40 BDAB CC(C)C[C@H](CCO)CNC1CSC1 379637704 SBBSDCHGQCUNBF-JTQLQIEISA-N 217.378 1.736 0 40 BDAB c1cnc(C[C@H]2COC3(CCNCC3)C2)cn1 205674708 XVPCQYXQAIGZRT-LLVKDONJSA-N 233.315 1.178 0 40 BDAB COC(=O)c1cc2cccc(C)c2[nH]c1=O 168088542 QKNZSHCZMBMRGV-UHFFFAOYSA-N 217.224 1.623 0 40 BDAB CN1CCC[C@H]1c1nccnc1-c1ncc[nH]1 205695883 RVGRHJQUHABKHV-VIFPVBQESA-N 229.287 1.633 0 40 BDAB CN(CC(F)(F)F)C1CN(c2cnccn2)C1 1776001575 SCLBEJOTFVRWEY-UHFFFAOYSA-N 246.236 1.159 0 40 BDAB Cc1nc([C@@H]2CCCN2C(=O)C(C)C)no1 72350766 NAWOQJLSQGJAKL-VIFPVBQESA-N 223.276 1.698 0 40 BDAB CC1(C)O[C@@H]1C(=O)C1=NNC[C@H]1c1ccccc1 5415791 VUDDKNOVTXABKM-GXFFZTMASA-N 244.294 1.476 0 40 BDAB O=C(N[C@H]1COC[C@@H]1F)c1cc2ccccn2c1 585298535 WVVLMAWYKNSYID-RYUDHWBXSA-N 248.257 1.406 0 40 BDAB NC(=O)N1CCN(c2ccc(F)cc2)CC1 386756 XARVCWHXIZRCGB-UHFFFAOYSA-N 223.251 1.026 0 40 BDAB O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccco1 11890494 BAIPGCMVKIAUJL-LLVKDONJSA-N 245.234 1.835 0 40 BDAB COC(=O)c1[nH]c2cccc(OC)c2c1C=O 489242 ZDGKXDNTVDZYKN-UHFFFAOYSA-N 233.223 1.776 0 40 BDAB CC(C)(C)NS(=O)(=O)c1cc(N)ccc1F 37052571 IYCWVIYAMDDHDF-UHFFFAOYSA-N 246.307 1.485 0 40 BDAB in-vitro C[n+]1cccc(CCc2ccc[n+](C)c2)c1 1557563 SYNKVXAJYUVYEU-UHFFFAOYSA-N 214.312 1.121 0 40 BDAB CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O 1570988 DTXURQXKJWPBIA-NSHDSACASA-N 221.256 1.127 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)O 4539307 XESBVBCUPVXXIS-SECBINFHSA-N 218.212 1.110 0 40 BDAB CC(C)(C)S[C@@H]1CCS(=O)(=O)C1 4792235 KZAZKCUPERCWGD-SSDOTTSWSA-N 208.348 1.705 0 40 BDAB CCOC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100267381 HYUWGSZNIJZDOD-VXGBXAGGSA-N 226.272 1.671 0 40 BDAB O=C(O)CNC(=O)c1ccc(Cl)cc1F 21953021 MVICDGRIIQROQY-UHFFFAOYSA-N 231.610 1.294 0 40 BDAB CCc1ccccc1NC(=O)C(=O)NCC(C)C 3072940 ZUCOPMSROIQPFL-UHFFFAOYSA-N 248.326 1.960 0 40 BDAB COCC(=O)Nc1ccc(N2CCCC2)cc1 12536873 DSCHCCCIURJBHS-UHFFFAOYSA-N 234.299 1.872 0 40 BDAB C[C@@H]1COCCN1c1ncnc2ccsc12 25504248 KVPMDJKYXQAYJA-MRVPVSSYSA-N 235.312 1.916 0 40 BDAB Cc1ncc(C(=O)O)c2c1OC(C)(C)OC2 1680517 QSONXALUWRRCGU-UHFFFAOYSA-N 223.228 1.733 0 40 BDAB O=C1C[C@@H]2CCc3ccccc3C2=NN1 26379666 OIKWDQCQKHLXLI-VIFPVBQESA-N 200.241 1.473 0 40 BDAB NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 1701169 IVEJXGNFULDNLM-NTMALXAHSA-N 248.307 1.682 0 40 BDAB CCCNC(=O)c1ccc(OCC)c(N)c1 20155577 OKDYOLFTRBUZMD-UHFFFAOYSA-N 222.288 1.807 0 40 BDAB CN[C@H]1OC(=O)c2c1ccc(OC)c2OC 20227196 OCGGZMUMXWYIEM-JTQLQIEISA-N 223.228 1.092 0 40 BDAB Cc1cc(C)nc(S[C@H]2CCNC2)n1 51784273 GOMYRDMIZKCSMG-VIFPVBQESA-N 209.318 1.547 0 40 BDAB CCCNC(=O)[C@H](C)Oc1cccc(N)c1 20388436 RIDJVSKZCFLWOT-VIFPVBQESA-N 222.288 1.562 0 40 BDAB Cc1cc2c(o1)CN1C(=O)CC[C@@H]1[C@H]2O 62702367 CIPJQKSLNMSJQC-KCJUWKMLSA-N 207.229 1.126 0 40 BDAB COc1ccc(-c2nn(C)c(N)c2C)cc1 4384423 CROFOWWYCVUEOY-UHFFFAOYSA-N 217.272 1.986 0 40 BDAB CN(C)Cc1ccc(OC2CCNCC2)cc1 14628593 QXYPWVQHTNTJKF-UHFFFAOYSA-N 234.343 1.879 0 40 BDAB Cc1ccc(NCC(=O)NC2CC2)c(C)c1 9379345 HGVHRULICMSXPJ-UHFFFAOYSA-N 218.300 1.994 0 40 BDAB C[C@@H]1CN(c2nc(Cl)ncc2F)C[C@@H](C)O1 15019868 NVLSOKGNEWZLSO-RNFRBKRXSA-N 245.685 1.883 0 40 BDAB Cc1ccnc(NC(=O)[C@H]2CCCO2)c1 5936255 SWNHCZIDNDJIJW-SECBINFHSA-N 206.245 1.508 0 40 BDAB COCCNCc1cnc(-c2cccnc2)s1 80328000 GHCJDLDGERGVHA-UHFFFAOYSA-N 249.339 1.941 0 40 BDAB O=C1NC(=O)[C@]2(CCCCc3ccccc32)N1 7784443 BCSYSQVTCKMBMK-CYBMUJFWSA-N 230.267 1.448 0 40 BDAB in-vitro O=C(CCc1ccc(F)cc1)N1CCNCC1 19684116 CHEFSLQUMQCXFW-UHFFFAOYSA-N 236.290 1.190 0 40 BDAB Oc1nc2n[nH]c(=S)n2c2c1CCCC2 17128963 MSNCCSRVUGAEPX-UHFFFAOYSA-N 222.273 1.371 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(OC)cc1O 19837184 ZKTHWIWOUKBXMU-QMMMGPOBSA-N 223.272 1.929 0 40 BDAB CCC(CC)[C@H](O)CNC(=O)NCC1CC1 71897567 MTJFROIEPKTNFQ-LLVKDONJSA-N 228.336 1.493 0 40 BDAB O=C([C@H]1CCCO1)N1CCC[C@@H]1c1cc[nH]n1 72361402 GNPNNAQCFYQFRA-GHMZBOCLSA-N 235.287 1.252 0 40 BDAB CC(=O)NCCCNCc1cccc2cn[nH]c12 72312290 CAWHKBZCYZXGJA-UHFFFAOYSA-N 246.314 1.179 0 40 BDAB CCn1ccs/c1=N\C(=O)c1ccco1 408563305 VEWWPSSDFFMAAE-KHPPLWFESA-N 222.269 1.904 0 40 BDAB COC(=O)c1ccc(N2CCCCC2)nc1 20300047 UJSPHYCMAZIKQD-UHFFFAOYSA-N 220.272 1.859 0 40 BDAB Cc1nnnn1Cc1nnc(-c2ccccc2)o1 95965605 XPGVKIPIAGIPSA-UHFFFAOYSA-N 242.242 1.080 0 40 BDAB Nc1cccc(CC(=O)N2CCCC2)c1 20155023 WQQGJCMNXNRHSW-UHFFFAOYSA-N 204.273 1.434 0 40 BDAB C[C@H](NC1CC1)C(=O)Nc1ccccc1 20299946 WZOCSNKLYHIBGU-VIFPVBQESA-N 204.273 1.766 0 40 BDAB C[C@@H]1CC(=O)NN=C1c1ccc(Cl)c(N)c1 34243178 SJPNZSKSDLQPHB-ZCFIWIBFSA-N 237.690 1.782 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)CC(C)C 32611253 RTBHXUZSEGQLAO-UHFFFAOYSA-N 223.320 1.699 0 40 BDAB CCOC(=O)c1cc(F)cc(O)c1F 307036441 YLNYCXZNABVBKP-UHFFFAOYSA-N 202.156 1.847 0 40 BDAB CCc1cccc(-n2nnc(C(=O)O)c2C)c1 36895327 LUYURUWBPDORCM-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB CN(C)[C@@H](CN)c1ccc2c(c1)CCO2 37363707 ZCEQUXCLMBTVIP-NSHDSACASA-N 206.289 1.183 0 40 BDAB CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCNC1 79437679 OISBACWDCRUUAL-JTQLQIEISA-N 226.320 1.748 0 40 BDAB CNC1CCN(C(=O)c2sccc2C)CC1 79440049 WPPYUTVCYSZTAB-UHFFFAOYSA-N 238.356 1.881 0 40 BDAB CNS(=O)(=O)c1cc(C)c(OC)cc1C 72414332 LCYWSGFKKALZNE-UHFFFAOYSA-N 229.301 1.220 0 40 BDAB Cc1ccc(CN2C[C@H]3C[C@@]3(CN)C2)cc1 216531013 KLKXQMSUZMOTNO-ZIAGYGMSSA-N 216.328 1.776 0 40 BDAB Nc1ncc2ccc(-c3ccncc3)nc2n1 35973426 GUWGLGZGKKAQGX-UHFFFAOYSA-N 223.239 1.669 0 40 BDAB Cn1c(N2CC[C@H](O)C2)nc2ccccc21 70609155 KICRRFCVTUZTHP-VIFPVBQESA-N 217.272 1.144 0 40 BDAB C[C@H](c1ccccn1)N(C)C1CCNCC1 72203885 QDRDELKPSKFSBU-LLVKDONJSA-N 219.332 1.826 0 40 BDAB O=C1C/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1 71286526 KNRDTEWJUSENDQ-XVNBXDOJSA-N 237.642 1.476 0 40 BDAB C[C@H]1CN(Cc2cccc(C(=O)O)c2)CCN1 39952816 XIDNHFZQVOXIDJ-JTQLQIEISA-N 234.299 1.179 0 40 BDAB CCn1ncc(Br)c1CO 72209644 BIZZGAZNGUGHPG-UHFFFAOYSA-N 205.055 1.158 0 40 BDAB CC(C)N(Cc1ccc(Cl)nc1)C(=O)CN 79421537 UBQIOJBIISFKGL-UHFFFAOYSA-N 241.722 1.431 0 40 BDAB O=C(O)C1CN(Cc2ccc(Cl)nc2)C1 72203910 QVULZMWLOGFMHE-UHFFFAOYSA-N 226.663 1.251 0 40 BDAB Cc1cccc(-c2noc(C3CNC3)n2)c1 48981096 KCFPETCSEALGPN-UHFFFAOYSA-N 215.256 1.732 0 40 BDAB Cc1ccc(CNC(=O)[C@@H]2CCCN(C)C2)cc1 82305809 FWYVSUHKTKWJEY-CQSZACIVSA-N 246.354 1.953 0 40 BDAB CCOCCNCCC(=O)OC(C)(C)C 47218953 FTQMDBZBQIUQIT-UHFFFAOYSA-N 217.309 1.344 0 40 BDAB CCCn1nc(C)cc(C(=O)OCC)c1=O 225791270 YBMFRMMUADGRCW-UHFFFAOYSA-N 224.260 1.138 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(C)o1 229210053 NURKQWMARMRHQE-DTWKUNHWSA-N 209.245 1.064 0 40 BDAB Cc1c(Br)ccc(=O)n1C 85398636 ZTEAINHRFDYRQT-UHFFFAOYSA-N 202.051 1.456 0 40 BDAB CC1=CCC[C@H](C)[C@H]1CN1CCO[C@@H](CO)C1 195575863 NHPUVPLQMKVLTF-MJBXVCDLSA-N 239.359 1.672 0 40 BDAB Nc1nnc(Cc2ccc(Cl)s2)o1 96025083 QGRYAJWBHXOCLP-UHFFFAOYSA-N 215.665 1.958 0 40 BDAB Cc1cccc([C@@H](C)NC[C@H](O)CN(C)C)c1 96477260 GSYIJRXEHAVPNJ-OCCSQVGLSA-N 236.359 1.568 0 40 BDAB CN(C)C(=O)c1ccc(OC2CCOCC2)cc1 96426180 UIUJMVDFMOMITO-UHFFFAOYSA-N 249.310 1.946 0 40 BDAB COCCO[C@H]1CCN(C)[C@H]1Cc1ccccc1 96200419 JXQNFNICVVAFAC-GJZGRUSLSA-N 249.354 1.965 0 40 BDAB C[C@H](N)c1n[nH]c(COc2ccc(F)cc2)n1 95534656 MDNXJBKRXUJEIO-ZETCQYMHSA-N 236.250 1.543 0 40 BDAB NC(=O)CCN[C@H]1CCC[C@@H]1Cc1ccccc1 97095347 IFUXYQGISZWIHU-KGLIPLIRSA-N 246.354 1.863 0 40 BDAB CCNc1ccnc(O[C@H]2CCCNC2)n1 91351863 VRUVNRRSJWBJJT-VIFPVBQESA-N 222.292 1.039 0 40 BDAB Cc1cccc(CN2C(=O)CC3(CCC3)C2=O)n1 333549270 PAKDYXPHTSGXMM-UHFFFAOYSA-N 244.294 1.819 0 40 BDAB COc1ccccc1CNc1ccn(CCO)n1 256054259 VPZDDTDMSIOWMX-UHFFFAOYSA-N 247.298 1.496 0 40 BDAB CCS(=O)(=O)N1CCC12CCCC2 606277859 WUHPTZZRXOESPD-UHFFFAOYSA-N 203.307 1.355 0 40 BDAB NCc1nnc2n1CCC[C@H]2C(F)(F)F 90225657 CHNSMJPAYBYFIK-RXMQYKEDSA-N 220.198 1.177 0 40 BDAB in-vitro COC(=O)Cc1ncnc2cc(Cl)ccc12 260556708 NENSWQYEOGEYHH-UHFFFAOYSA-N 236.658 1.999 0 40 BDAB COCC(=O)Nc1nc2ccccc2[nH]1 45302617 CZXLELJZPLDUAJ-UHFFFAOYSA-N 205.217 1.148 0 40 BDAB CCCCN(CC(N)=O)C(=O)c1occc1C 45746593 JDMIVKNOZDPNPH-UHFFFAOYSA-N 238.287 1.316 0 40 BDAB CN[C@@H]1CCCN(C(=O)c2cc(C)oc2C)C1 53202408 KARHKERLCWXMKJ-LLVKDONJSA-N 236.315 1.720 0 40 BDAB Cn1cc(Br)c2ncnc(O)c21 1536221830 JJDUKHJBLQSKPO-UHFFFAOYSA-N 228.049 1.436 0 40 BDAB CS(=O)(=O)NCCOC1CCCCCC1 71911234 DUACUWKJOVZYJB-UHFFFAOYSA-N 235.349 1.275 0 40 BDAB CCCNc1nnc(S[C@H](C)C(N)=O)s1 8249867 YUHSDZIUBGDOTH-RXMQYKEDSA-N 246.361 1.326 0 40 BDAB C/C=C/C(=O)Nc1ccc(C(=O)O)c(O)c1 1730553 BGXGWGOYUVADDG-NSCUHMNNSA-N 221.212 1.605 0 40 BDAB CC[C@H](C)NC(=O)c1cn(CC(F)F)nc1N 1548919131 GUTCAWMLDROVMN-LURJTMIESA-N 246.261 1.259 0 40 BDAB CC1=NNC(=O)C[C@H]1[C@H](O)c1ccc(F)cc1 5757826 TYNRWEDHXYLJOQ-ZYHUDNBSSA-N 236.246 1.371 0 40 BDAB O=C1NC(=O)/C(=C\c2ccc(F)cc2)N1 12410555 NIIDHJDIIPZAEZ-VMPITWQZSA-N 206.176 1.006 0 40 BDAB C[C@@H](c1ccc(F)cc1)N(C)CC(N)=O 16431360 KFMFQUXQONIJEX-QMMMGPOBSA-N 210.252 1.304 0 40 BDAB S=C(NCc1ccccc1)n1ccnc1 16480038 ZGVVTHYOZNYAPQ-UHFFFAOYSA-N 217.297 1.806 0 40 BDAB Clc1ccc(CN2CC(n3nccn3)C2)cc1 1848851542 ICCKOLUTUQSDLC-UHFFFAOYSA-N 248.717 1.988 0 40 BDAB CO[C@@H](CNC(=O)c1ccoc1)c1ccco1 206861960 LTTAFQXUVHKGQD-NSHDSACASA-N 235.239 1.990 0 40 BDAB Cn1cnc(O[C@H]2CCc3ccccc32)cc1=O 585652799 XACSFVXGUISYFF-LBPRGKRZSA-N 242.278 1.847 0 40 BDAB O=C(N[C@@H](C(=O)O)C1CCCCC1)C1CC1 38036085 FLDMSZOFMPYGOT-SNVBAGLBSA-N 225.288 1.546 0 40 BDAB CN(C)c1cc(C(=O)NC2CCCC2)ccn1 40088430 PMSBHHBGCXRBIT-UHFFFAOYSA-N 233.315 1.820 0 40 BDAB CCn1cnnc1CNC(=O)c1ccccc1 40535082 GCFWSCJVWJRXBE-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB CCOC(=O)c1cn(Cc2ccc(C)cc2)nn1 384279 RNBMIECTDSMILL-UHFFFAOYSA-N 245.282 1.812 0 40 BDAB COC(=O)C(Cc1ccc(F)cc1)C(=O)OC 165473 WDFUURBBGZTSIA-UHFFFAOYSA-N 240.230 1.330 0 40 BDAB Cc1ccc2nc(C(=O)O)c(C(=O)O)nc2c1 208092 HGYNHODPEWXLIH-UHFFFAOYSA-N 232.195 1.335 0 40 BDAB CN(C)c1cccc(NC2=NCCO2)c1 1639078 CORXVKVPRFOTID-UHFFFAOYSA-N 205.261 1.551 0 40 BDAB CC(=O)N(C)[C@H](C)[C@@H](O)c1ccccc1 2018441 ZZGMTCKULVMTDB-BXKDBHETSA-N 207.273 1.587 0 40 BDAB in-vitro CCCCCOC[C@@H](O)CN(CC)CC 2272284 NAYMGHQCPGHYLV-LBPRGKRZSA-N 217.353 1.896 0 40 BDAB Cc1n[nH]c2nc(-c3ccccc3F)nn12 2483145 NNNZICYHCDFLJR-UHFFFAOYSA-N 217.207 1.567 0 40 BDAB O=C(O)c1ccccc1C(=O)OCCCCO 6095198 FRGVYBUJIQMSOZ-UHFFFAOYSA-N 238.239 1.314 0 40 BDAB in-vitro Nc1nccnc1C(=O)NCc1ccc(F)cc1 33268157 JNQFVFLNDLWIDM-UHFFFAOYSA-N 246.245 1.128 0 40 BDAB COC(CNC(=S)NC1CCCC1)OC 545250 KVDYPYAJJKQZGI-UHFFFAOYSA-N 232.349 1.012 0 40 BDAB CCOc1cc(CNC[C@@H](C)O)ccc1OC 8254355 LMMYOKIGQFGZSX-SNVBAGLBSA-N 239.315 1.564 0 40 BDAB O=C(O[C@@H]1CCNC1)c1cc(Cl)ccn1 42768398 GUKFKWUQTOQFTR-MRVPVSSYSA-N 226.663 1.254 0 40 BDAB CC1(C)OC(=O)c2ccccc2[C@@H]1C(=O)O 34612997 XVVUENMKBOOKHM-SECBINFHSA-N 220.224 1.804 0 40 BDAB CC(C)(C)OC(=O)CCCCC(=O)O 34764766 SNOPFBNMUDQLMF-UHFFFAOYSA-N 202.250 1.973 0 40 BDAB 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247.302 1.494 0 40 BDAB Cc1nc(SCC(=O)O)sc1C 4294284 QHENGRZFJXJDML-UHFFFAOYSA-N 203.288 1.937 0 40 BDAB O=C(O)C(=O)CC(=O)c1ccc(Cl)cc1 13800658 REKRWOUHJMMFBQ-UHFFFAOYSA-N 226.615 1.567 0 40 BDAB C[C@H]1CN(Cc2cc[nH]n2)C(C)(C)CO1 97139442 BGTIJYKFQVTWSY-VIFPVBQESA-N 209.293 1.409 0 40 BDAB Cc1n[nH]cc1CNCc1ccc(N(C)C)nc1 97159390 OVESIXIJHMSHOT-UHFFFAOYSA-N 245.330 1.469 0 40 BDAB Cc1ccc(N2C[C@H](N)CC2=O)cc1C 15015141 LJADIEBJFWXYIR-SNVBAGLBSA-N 204.273 1.367 0 40 BDAB OC[C@H]1CCCCC[C@@H]1NCc1ccon1 97101698 YYTXOHFZKQRKHI-PWSUYJOCSA-N 224.304 1.705 0 40 BDAB Cn1ncc2ccc(CCC(=O)O)cc21 82934435 VIZIHWZOCWHTDN-UHFFFAOYSA-N 204.229 1.591 0 40 BDAB COc1cccc(CO[C@@H](C)C(=O)O)c1 19471992 XWFWSKGMKJMPHJ-QMMMGPOBSA-N 210.229 1.685 0 40 BDAB in-vitro COC(=O)[C@H]1CSC[C@H](c2ccccc2)N1 68575550 NRZZJPIIRHDHOV-GHMZBOCLSA-N 237.324 1.606 0 40 BDAB C[C@@H](CC(N)=O)NCCC1Cc2ccccc2C1 90853864 NIOFWTZBDYWSHI-NSHDSACASA-N 246.354 1.645 0 40 BDAB C[C@@]1(O)CCNC[C@H]1N1CCc2ccccc2C1 306046592 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O=C(O)c1cn(Cc2cccnc2)cn1 82531826 KESASECJJYVMFZ-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB CC[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C 82370296 QLNZIWCMCVTDIC-RKDXNWHRSA-N 215.293 1.767 0 40 BDAB Cc1cc(F)cc2c(=O)c3c([nH]c12)CCNC3 70451509 OVMLZZKKXKLIGC-UHFFFAOYSA-N 232.258 1.621 0 40 BDAB NC(=O)c1ccccc1OCC(=O)c1ccc[nH]1 5270729 VWXPRXXLHZYALQ-UHFFFAOYSA-N 244.250 1.375 0 40 BDAB Cc1ccccc1C(=O)NCCc1c[nH]cn1 6565472 QIHZXZJDMPNJQW-UHFFFAOYSA-N 229.283 1.691 0 40 BDAB C[C@H](C[S@](C)=O)NC(=O)C1CCCCCC1 96010489 RSLPARHRESJOAU-QLJPJBMISA-N 245.388 1.840 0 40 BDAB Nc1ccc(OC[C@H]2CCCCO2)nc1 19281681 LPFMVGABHFZDMY-SNVBAGLBSA-N 208.261 1.612 0 40 BDAB CC(C)(C)OC(=O)N1CSC[C@@H]1CN 6882653 XRUIGLRQDKZXKJ-ZETCQYMHSA-N 218.322 1.255 0 40 BDAB CCO[C@H](C)c1nc(CC(=O)O)cs1 68575284 QAENIAYDUDFSDW-ZCFIWIBFSA-N 215.274 1.868 0 40 BDAB in-vitro Cn1nccc1[C@@H](N)Cc1ccc(F)cc1 69020492 CTHKFCJQBXEHHL-NSHDSACASA-N 219.263 1.802 0 40 BDAB Cc1ccsc1CNC[C@H]1CN(C)CCO1 69371423 STMLAGAAPQBFPK-NSHDSACASA-N 240.372 1.477 0 40 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RNUSXAOKTOBQPN-ZCFIWIBFSA-N 247.653 1.924 0 40 BDAB Cc1cccc(-n2cc(CO)nn2)c1C 52221222 ZHHCMYYNXZBWBU-UHFFFAOYSA-N 203.245 1.376 0 40 BDAB Cc1cc(C)c2c(c1)c(C)cc(=O)n2CC(N)=O 32530755 NACALSYOBCNXLK-UHFFFAOYSA-N 244.294 1.412 0 40 BDAB Cc1cc(Cl)nc(N2CCCC[C@H]2CO)n1 72203233 VUHXBARVEAIBEW-VIFPVBQESA-N 241.722 1.790 0 40 BDAB COC(=O)c1ccc(-c2nc(CN)c(C)o2)cc1 39320291 XOQINGIZWOMZEA-UHFFFAOYSA-N 246.266 1.895 0 40 BDAB CCS(=O)(=O)C[C@H](C(=O)O)C1CCCCC1 217762596 MJQZJOOHSIWEAE-JTQLQIEISA-N 248.344 1.702 0 40 BDAB CC1=C(C(=O)O)[C@H](c2ccc(O)cc2)NC(=O)N1 44563650 SRTSGNYXMLJXHW-JTQLQIEISA-N 248.238 1.105 0 40 BDAB Cc1ccc(CNS(C)(=O)=O)cc1F 48302091 PJSNCUOMJONWMI-UHFFFAOYSA-N 217.265 1.183 0 40 BDAB C[C@H]1[C@@H](N)C(=O)N1c1cccc(Cl)c1 225776453 JJYBUGWEEYVSCD-IMTBSYHQSA-N 210.664 1.402 0 40 BDAB CN1CCN(C2(CC(=O)O)CCCCC2)CC1 88045759 GMOPMAUHFXASCL-UHFFFAOYSA-N 240.347 1.411 0 40 BDAB CCN1CCC[C@@](O)(CNCc2ccncc2)C1 46087896 FCXVRVLSWBODOU-CQSZACIVSA-N 249.358 1.018 0 40 BDAB CNC(=O)NCCc1cn2cccc(C)c2n1 89700399 XJJVTSLHFDGRIR-UHFFFAOYSA-N 232.287 1.114 0 40 BDAB CCOC(=O)c1cn(CC)nc1Br 85392289 UALNSOGJVOMUAF-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB CCCn1cc(CNCCCCO)cn1 193281254 HSNDCAQXPDCCMV-UHFFFAOYSA-N 211.309 1.155 0 40 BDAB Cc1cc(Nc2ccc3c(c2)OCO3)nc(N)n1 43531866 LBFRIPXXKQULOX-UHFFFAOYSA-N 244.254 1.840 0 40 BDAB C[C@H](CN1CCNCC1)c1ccccc1 40240931 UTXHKQAZYGRDBA-GFCCVEGCSA-N 204.317 1.695 0 40 BDAB CCC[C@@H](C)NC(=O)c1c(C)nn(C)c1C 225885035 UXZRPRUATPXCSP-MRVPVSSYSA-N 223.320 1.955 0 40 BDAB COC(=O)c1cc(F)c(F)cc1OC 199822251 CNFCVLPSLCHLEZ-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB O=C(O)c1cccc(NCC2CCOCC2)n1 98214056 TXEGIDXSKWYELZ-UHFFFAOYSA-N 236.271 1.618 0 40 BDAB CN1CCN(c2ccc3cccc(N)c3n2)CC1 95554183 GBRCKQVRLPIGIR-UHFFFAOYSA-N 242.326 1.569 0 40 BDAB COCC(=O)NC[C@@H](C)Oc1ccc(F)cc1 96431496 JUXXKVMTHNIWRT-SECBINFHSA-N 241.262 1.356 0 40 BDAB C[C@]1(O)CNCC[C@@H]1Oc1ccccc1 257342319 ZOCSEEMYFWOKEJ-RYUDHWBXSA-N 207.273 1.178 0 40 BDAB CCOC1(C)CCN(C(=O)C2CSC2)CC1 633170210 KCBNISSKNPXLRY-UHFFFAOYSA-N 243.372 1.767 0 40 BDAB N=c1[nH]c2c(N3CCOCC3)cccc2s1 642880786 AVPIBQBADIHVHK-UHFFFAOYSA-N 235.312 1.545 0 40 BDAB CN(C)c1ccc([C@@H]2CNC[C@@H]2CO)cc1 396806279 FWCOBNPVVOGNSG-YPMHNXCESA-N 220.316 1.048 0 40 BDAB O=C(C1CC1)N1C[C@@H]2CCC(F)(F)[C@H]2C1 575607507 PLHMCCNODOCHOR-IUCAKERBSA-N 215.243 1.900 0 40 BDAB CCCn1ncc(N)c1C(=O)NC(C)C 685936145 HGOHWEFJZASRMX-UHFFFAOYSA-N 210.281 1.014 0 40 BDAB O=C(NCC[C@@H](O)C1CC1)c1ccco1 77107441 OJYNFRRVODRKOE-SECBINFHSA-N 209.245 1.170 0 40 BDAB NC(=O)COc1ccc(Cl)c(Cl)c1 3601687 ZGYCYELHORMCHT-UHFFFAOYSA-N 220.055 1.858 0 40 BDAB CC(C)CCn1c(O)nc2ncccc2c1=O 6739371 CTZQZKJMAGBTPY-UHFFFAOYSA-N 233.271 1.543 0 40 BDAB Nc1cc(OCc2ccccc2)nc(N)n1 13602291 MVIHQMTVQZOYCE-UHFFFAOYSA-N 216.244 1.220 0 40 BDAB in-vitro Cn1ccs/c1=N\C(=O)c1cccs1 23688650 UMPVDXADNNZCCT-KTKRTIGZSA-N 224.310 1.889 0 40 BDAB COc1ccc(Br)c(CCO)n1 34581500 LSSPYYJSTWTWJL-UHFFFAOYSA-N 232.077 1.388 0 40 BDAB COC(=O)c1cnc2cc3c(cc2c1)OCO3 34591583 PSRYQXLZBTZXDG-UHFFFAOYSA-N 231.207 1.750 0 40 BDAB COc1cc(/C=C\C(=O)O)cc(OC)c1O 6004394 PCMORTLOPMLEFB-ARJAWSKDSA-N 224.212 1.507 0 40 BDAB endogenous,in-man CCCc1cc(CSCC(=O)O)on1 12398778 RXCAVBNTTBKPEA-UHFFFAOYSA-N 215.274 1.945 0 40 BDAB O[C@@H]1CCNC[C@H]1Cc1cccc(F)c1 159144959 XPLXJLUZKQRKBS-ZYHUDNBSSA-N 209.264 1.339 0 40 BDAB O=C(O)c1ccnc(OCC(F)F)c1 88611625 GDMRWLQOPXWFJL-UHFFFAOYSA-N 203.144 1.424 0 40 BDAB in-vitro C[C@H]1C[P@](=O)(c2ccccc2)OC1=O 494724 CKLWBIKCUCJTTL-RMLUDKJBSA-N 210.169 1.783 0 40 BDAB O=C(O)CSCCC(=O)Nc1ccccc1 37415480 JXSBMGGKWSPFEM-UHFFFAOYSA-N 239.296 1.833 0 40 BDAB N[C@H]1CCCC[C@@H]1NC(=O)c1ccccc1 38048854 MGHXBZCCOMKWEG-RYUDHWBXSA-N 218.300 1.686 0 40 BDAB CN1C[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2C1 63527605 OFWWUNODGAZMAH-CHWSQXEVSA-N 230.311 1.320 0 40 BDAB CC(=O)C1C(=O)CC(c2ccco2)CC1=O 100218445 YCPHFZTXIHZWJU-UHFFFAOYSA-N 220.224 1.500 0 40 BDAB COC(=O)CCNC(=O)C(C)(C)c1ccccc1 40430303 IGTGKYMUKNQXFE-UHFFFAOYSA-N 249.310 1.644 0 40 BDAB CC(=O)[C@@H]1Oc2ccccc2O[C@]1(C)O 248647 GDSDPMYRUYMNCT-QWRGUYRKSA-N 208.213 1.124 0 40 BDAB Cc1ccc(N2CCc3c(N)cccc3C2)nn1 41074874 BSFZIZJOJZLHHY-UHFFFAOYSA-N 240.310 1.930 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CC1 9534360 XDUSWGXUQRVGGK-QMMMGPOBSA-N 233.267 1.944 0 40 BDAB CCOC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O 1728120 VLNFTGMIORIHCQ-UWVGGRQHSA-N 226.272 1.997 0 40 BDAB CCCNC(=O)[C@H](C)N1C[C@@H](C)C[C@@H](C)C1 52635503 FEFAUEDXNZKKOQ-TUAOUCFPSA-N 226.364 1.879 0 40 BDAB OCCO[C@H]1CC[C@@H](O)[C@@H]2CCCC[C@H]12 4786763 KJPLKCWVWHHLOA-KXNHARMFSA-N 214.305 1.325 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CCCN1CCCO 6241148 RTAZFPUCDXTUAO-ZDUSSCGKSA-N 248.326 1.472 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1cccc(O)c1)N(C)C2=O 6747800 JJAXKTJEBAAURJ-GFCCVEGCSA-N 243.266 1.599 0 40 BDAB Cc1csc([C@H](C)NC(=O)[C@H]2CCCN2)n1 70651383 NXQIDQFBHKZODV-DTWKUNHWSA-N 239.344 1.381 0 40 BDAB CCCn1nc(C(=O)N2CCCCC2)ccc1=O 33018880 BQRWAXJVPYAMSM-UHFFFAOYSA-N 249.314 1.279 0 40 BDAB Cc1cccc(C(=O)Nc2ccn(C)n2)c1 2800306 GVYCQFCFBMUKRQ-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB FC(F)Oc1ccc([C@@H]2CNCCO2)cc1 37405146 FXDWUZSREAPFCN-JTQLQIEISA-N 229.226 1.949 0 40 BDAB in-vitro O=C(NCC1CCC1)c1ccc(Cl)nn1 37485573 WOAVGBJZTUHOSO-UHFFFAOYSA-N 225.679 1.660 0 40 BDAB Cc1ccsc1/C=C1\NC(=S)N(C)C1=O 9189149 IEZWXYKBSZRDCG-ALCCZGGFSA-N 238.337 1.744 0 40 BDAB CCC(=O)Nc1ccc(-n2cncn2)nc1 23131090 LVDFERRDIHIFPR-UHFFFAOYSA-N 217.232 1.011 0 40 BDAB O=C1c2cccc3cccc(c23)C(=O)N1CO 34544427 GCGGQWFLXONULJ-UHFFFAOYSA-N 227.219 1.386 0 40 BDAB CC(C)c1nccc(N2CCOC[C@H]2C)n1 106464267 QFZKRNMKOLRDPG-SNVBAGLBSA-N 221.304 1.825 0 40 BDAB CCS(=O)(=O)Nc1cc(N)ccc1C 20157073 BUAJDSQRDQFRCP-UHFFFAOYSA-N 214.290 1.339 0 40 BDAB CCn1cnnc1-c1cccc(NC(C)=O)c1 25287667 RAKQBPLKNKPRNH-UHFFFAOYSA-N 230.271 1.923 0 40 BDAB COc1ccccc1NC(=O)N[C@@H](C)CO 35200071 MFEBVAADEYBQFY-QMMMGPOBSA-N 224.260 1.198 0 40 BDAB CCCS(=O)(=O)NC[C@@H](O)c1ccccc1 35611552 JCZVCTKDTWIMKY-LLVKDONJSA-N 243.328 1.049 0 40 BDAB CN(C)C(=O)c1ccc2c(O)[nH]c(=S)nc2c1 58099214 HMNHGFSPQUBXDY-UHFFFAOYSA-N 249.295 1.700 0 40 BDAB COc1ccccc1NC(=S)NC[C@@H](C)O 3341502 GZAPQEHMHMYAEP-MRVPVSSYSA-N 240.328 1.362 0 40 BDAB CCOc1ccc(C(C)=O)cc1C(=O)O 36196660 RNHCXKFXAOBPDI-UHFFFAOYSA-N 208.213 1.986 0 40 BDAB COC(=O)[C@H](C)Nc1ccc(OC)cc1 37953012 ZJESYJJFYYKYAI-QMMMGPOBSA-N 209.245 1.669 0 40 BDAB CN(C)c1ncccc1NC(=O)c1cscn1 62661061 GWZLICLNHTVATE-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB OC[C@H](c1ccc(Cl)cc1)N1CCNCC1 38120795 HWLRKTCRHHWKCQ-GFCCVEGCSA-N 240.734 1.279 0 40 BDAB in-vitro C[C@@H]1COCCN1c1cc(Cl)ncn1 48631243 KZBCUQOGRONLEV-SSDOTTSWSA-N 213.668 1.355 0 40 BDAB COc1ccc2c(c1)N(C)[C@H](C(=O)O)C2 64037972 DKAWNVQXVWYVSR-JTQLQIEISA-N 207.229 1.141 0 40 BDAB Cc1ccsc1C(=O)N[C@H]1CCCNC1 70949796 LVCRTSYOSTTXAT-VIFPVBQESA-N 224.329 1.538 0 40 BDAB COCc1nn(C)c(N)c1-c1ccccc1F 26512006 WHMMCYVRKPZFPY-UHFFFAOYSA-N 235.262 1.955 0 40 BDAB CC(C)(C)OC(=O)CN1C(=O)CSC1=O 96524034 BKUAQGWOPUHCQD-UHFFFAOYSA-N 231.273 1.024 0 40 BDAB in-vitro OCCn1c(-c2ccccc2O)n[nH]c1=S 15083188 UUWDTBXJVWEBGC-UHFFFAOYSA-N 237.284 1.306 0 40 BDAB COc1cccc(C(=O)N2CC[C@H](C(=O)O)C2)c1 19685922 MKFKCCLAKJYLRM-JTQLQIEISA-N 249.266 1.242 0 40 BDAB Cc1cc(Cl)c(O)cc1OCC(=O)O 68593263 BVDLJZXNQCPLAM-UHFFFAOYSA-N 216.620 1.817 0 40 BDAB CCCc1cc(=O)[nH]c([C@@](C)(N)CC)n1 70039503 QAQAYROSXZVDCQ-NSHDSACASA-N 209.293 1.306 0 40 BDAB Cc1cc(O)n2nc(-c3ccncc3)nc2n1 17831983 ZYLMLZGGIQQAMG-UHFFFAOYSA-N 227.227 1.200 0 40 BDAB O=C(O)C(F)(F)S(=O)(=O)c1ccccc1 20213066 YOAPFRAMLPSSNR-UHFFFAOYSA-N 236.195 1.138 0 40 BDAB CCc1ccccc1CNC(=O)[C@@H]1C[C@H]1C(=O)O 84199347 NYGLNWYIOPVZNO-VXGBXAGGSA-N 247.294 1.586 0 40 BDAB CC(C)OCCC(=O)NC[C@H]1CCC=CO1 97103257 WXLWNGGBKZORQW-LLVKDONJSA-N 227.304 1.610 0 40 BDAB C[C@@H]1CN(CC(N)=O)c2cc(Cl)ccc2O1 98015868 BODXLSFKSMYTKO-SSDOTTSWSA-N 240.690 1.413 0 40 BDAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccon1 28225449 YPJGYFWCFUVDGT-YUMQZZPRSA-N 236.227 1.280 0 40 BDAB O=C(CSc1ncccn1)Nc1cccnc1 32696055 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80636912 UJFOGPOFMSZBLZ-UHFFFAOYSA-N 244.254 1.447 0 40 BDAB Cc1ccc2c(c1)nc1n2CCN(C)C1 226251747 SDBLKIPDKMOHJH-UHFFFAOYSA-N 201.273 1.790 0 40 BDAB CCNC[C@@H]1COCCN1Cc1ccccc1 130822598 DHUPRARYKXHPHU-CQSZACIVSA-N 234.343 1.497 0 40 BDAB CCCNc1ccccc1NC(=O)CNC(C)=O 190133046 ZDERHLDQBGSSJM-UHFFFAOYSA-N 249.314 1.583 0 40 BDAB COc1cc(C(C)=O)c(F)c(F)c1N 199543891 KVHVZLWDLNBZKQ-UHFFFAOYSA-N 201.172 1.758 0 40 BDAB CN(CCO)c1ccc2ccc(F)cc2n1 89346286 KSDLAWOJLAHHCK-UHFFFAOYSA-N 220.247 1.802 0 40 BDAB Cc1ccc(C=O)n1Cc1ccc(C(=O)O)o1 226032549 SZMSONFJARMAMT-UHFFFAOYSA-N 233.223 1.949 0 40 BDAB COc1ncc(NC(=O)c2ccco2)c(OC)n1 96098709 ZTZBZZPEZRAEAG-UHFFFAOYSA-N 249.226 1.339 0 40 BDAB c1cc(-c2nc(CC3CCNCC3)no2)ccn1 96511437 ZUIXNYDZIKKEJL-UHFFFAOYSA-N 244.298 1.674 0 40 BDAB Cc1ccc(CN2CC[C@H]3NC(=O)CC[C@@H]32)o1 96056442 NQKHCFNZQKWJIH-NEPJUHHUSA-N 234.299 1.441 0 40 BDAB Cc1nc(N2CC[C@@H](N)C2)cc(C(F)(F)F)n1 96516906 MOORUWBJXLETSG-SSDOTTSWSA-N 246.236 1.341 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)c3ccnnc3)C[C@H]2O1 96046240 HSJZKMTZRCGZKI-JFGNBEQYSA-N 247.298 1.116 0 40 BDAB O=C1NCNc2ccc(C(F)(F)F)cc21 95917856 CALQKGASHPRXHA-UHFFFAOYSA-N 216.162 1.818 0 40 BDAB CC(C)C(=O)N1CC[C@@]2(CCCNC2)C1 96268807 LZTILEGDGLJYTD-GFCCVEGCSA-N 210.321 1.245 0 40 BDAB Cc1cc(NC(=O)NC[C@@H](O)C(C)C)ccn1 96489210 IFJUASKVYYTLKP-LLVKDONJSA-N 237.303 1.528 0 40 BDAB CC(C)NC[C@H]1CC[C@H](CNC(C)C)O1 242425488 BKZOVCUXEKTPEJ-VXGBXAGGSA-N 214.353 1.530 0 40 BDAB CC[C@H](C(=O)O)n1ccc(C(F)F)n1 256049921 BYXJZEYMSIJEDE-ZCFIWIBFSA-N 204.176 1.856 0 40 BDAB CC[C@H](C)n1nccc1CNCCN(C)C 256050187 DBQVUVNYEYSQCC-NSHDSACASA-N 224.352 1.505 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@H](O)C2 252514269 BQUFJPVUVCYXBL-QEYWKRMJSA-N 227.304 1.671 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(N(C)C)cc1 259758190 LBLTZAGALIHVHZ-STQMWFEESA-N 248.326 1.229 0 40 BDAB O=C(c1cnccc1Cl)N1CCOCC1 88109149 FUMRDELSBPSQEH-UHFFFAOYSA-N 226.663 1.207 0 40 BDAB CCOC(=O)C(=O)CC(=O)[C@@H]1CC[C@@H]1C 575423835 RRFGTNZIJWHJJN-JGVFFNPUSA-N 212.245 1.124 0 40 BDAB Cc1ncc2cc([C@]3(C)CCCNC3)nc(C)n12 585261107 OJZKNEAISXNYAK-CQSZACIVSA-N 244.342 1.987 0 40 BDAB NC(=O)c1cccc(CN[C@@H]2CCCC[C@@H]2O)c1 52013221 OFVDFTCQTUPUCU-OLZOCXBDSA-N 248.326 1.179 0 40 BDAB Nc1nc(-c2ccc3c(c2)OCCCO3)n[nH]1 72459860 WMTUZRHUUZDUNN-UHFFFAOYSA-N 232.243 1.215 0 40 BDAB CC(C)C(=O)NC[C@@H](C)N(C)C(=O)C(C)C 84370573 LPCOWAYFXCCWKX-SNVBAGLBSA-N 228.336 1.262 0 40 BDAB Cc1ccc(F)c(OCC(=O)N(C)C)c1 85565901 CPBSXJOFWUHJLM-UHFFFAOYSA-N 211.236 1.601 0 40 BDAB OC[C@H]1CCCN1C[C@H]1CCCN1CC1CC1 95418523 CMYSWGZBOWGVBG-ZIAGYGMSSA-N 238.375 1.318 0 40 BDAB c1cnc(NCC2CCC3(CC2)OCCO3)nc1 96453756 PSJKPCSKLNRMEI-UHFFFAOYSA-N 249.314 1.822 0 40 BDAB O=C(O)COc1ccc2c3c1C(=O)CC[C@H]3CO2 5813063 MOHAHZFZIGKDJX-ZETCQYMHSA-N 248.234 1.603 0 40 BDAB CC(=O)Nc1nc(Cl)c2cc[nH]c2n1 5431537 ZXABVGHQVAHFQP-UHFFFAOYSA-N 210.624 1.570 0 40 BDAB CCSc1nc2onc(C)c2c(=N)n1CC 19897659 NQPZYTOWPMNALW-UHFFFAOYSA-N 238.316 1.944 0 40 BDAB Nc1cccc(C[C@H]2COC3(CCNCC3)C2)n1 205681058 LHNLTNNRVNIAFW-LLVKDONJSA-N 247.342 1.365 0 40 BDAB CN(C)c1cc(CNC(=O)C2CCC2)ccn1 32830788 XYXZIYWGSRQXFA-UHFFFAOYSA-N 233.315 1.564 0 40 BDAB COC(=O)[C@H](N)CS[C@H](C)c1ccccc1 31961660 DRAOUSWITXPINA-MWLCHTKSSA-N 239.340 1.981 0 40 BDAB CCc1c(C(=O)O)nnn1Cc1ccccc1C 19910369 FSWWJVBRTVOWLQ-UHFFFAOYSA-N 245.282 1.895 0 40 BDAB NC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O 20579569 KBLVKDPSCFLUFK-MRVPVSSYSA-N 247.216 1.907 0 40 BDAB CN(C)C(=O)c1ccn(-c2ccc(F)cc2)n1 40088864 YJUHDPWVPAWGMT-UHFFFAOYSA-N 233.246 1.713 0 40 BDAB N[C@H]1CCN(C(=O)CCOc2ccccc2)C1 50228844 YMMIVGIWMBUHSI-NSHDSACASA-N 234.299 1.015 0 40 BDAB C[C@H]1c2ccsc2CCN1CC(=O)N(C)C 40466351 VHLCHPIEBXJHDU-VIFPVBQESA-N 238.356 1.755 0 40 BDAB C[C@H](C(N)=O)N1CC[C@H](c2ccccc2)C1 60009982 XMHIECMZJPJPCQ-PWSUYJOCSA-N 218.300 1.350 0 40 BDAB CCn1c(=O)c2ccccc2n(CC)c1=O 58301 XNQGIOGFMATFAK-UHFFFAOYSA-N 218.256 1.203 0 40 BDAB O=C(O)CCOc1cc(F)c(F)cc1F 1732230 WQSWURTYSGPCER-UHFFFAOYSA-N 220.146 1.957 0 40 BDAB CC(=O)OCCOc1ccc2c(c1)OCO2 1664943 JDVLIDITJYLDCT-UHFFFAOYSA-N 224.212 1.357 0 40 BDAB CO[C@H](O)C(=O)c1c2c(cc3c1CCC3)CCC2 1855444 INNTWKKPCYODLV-HNNXBMFYSA-N 246.306 1.812 0 40 BDAB NC[C@H](O)COc1ccc(Br)cc1 2454811 DIKDJHYQDCIPPK-QMMMGPOBSA-N 246.104 1.148 0 40 BDAB Cc1cccc(NC(=O)c2ccc[n+]([O-])c2)n1 21866810 XQIUIZJCROKOHV-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB O=C(O)C1=NN(Cc2ccccc2)C(=O)CC1 21951669 XSCGWIQJFOAUDF-UHFFFAOYSA-N 232.239 1.250 0 40 BDAB Cc1sc(C=O)cc1CN1CCOCC1 19932420 OXNWHJIVCWYBLL-UHFFFAOYSA-N 225.313 1.701 0 40 BDAB Cc1ccc(F)c(C(=O)N2CC[C@@H](CN)C2)c1 52998664 BYASEMZZVLYBTN-JTQLQIEISA-N 236.290 1.555 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cc(C2CC2)[nH]n1 33249892 DDZJPLYOUVSAJH-VIFPVBQESA-N 235.287 1.196 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C 22221852 MUZLODJYUUERHJ-HTQZYQBOSA-N 201.266 1.258 0 40 BDAB Cc1nc2cc([C@@H]3CCNC3)nn2c(O)c1C 100228926 CYHNMCKJDDZQRV-SECBINFHSA-N 232.287 1.129 0 40 BDAB CCOC(=O)c1cc(O)n(-c2ccccc2)n1 102207172 ZWKNNLXUJULWIJ-UHFFFAOYSA-N 232.239 1.755 0 40 BDAB C[C@@H]1CNCCN1C/C=C/c1ccccc1 54371985 VLQWQIOKDHGDGO-OQHXTRMZSA-N 216.328 1.994 0 40 BDAB Cc1ccc(C(=O)Nc2ccn(C)n2)n1C 24477987 ZOHLOCVZMBZOTL-UHFFFAOYSA-N 218.260 1.319 0 40 BDAB Cc1cc(=O)c2c(o1)C[C@@H]1CCC=CN1C2 100002608 KATJMOYRLCCDGL-JTQLQIEISA-N 217.268 1.982 0 40 BDAB CN(C)C(=O)CNc1cccc(Cl)c1 58342050 WUYPWVBEKGNOQX-UHFFFAOYSA-N 212.680 1.840 0 40 BDAB COc1cccc(NC(=O)N(C)CC(=O)O)c1 36730082 UFEVRPAIHVWVPK-UHFFFAOYSA-N 238.243 1.244 0 40 BDAB COC(=O)[C@H](Cc1ccccc1)NCl 59479804 PTSPEQJLVHRDOQ-VIFPVBQESA-N 213.664 1.514 0 40 BDAB CCOC(=O)/C(C)=C(/C)C(=O)OCC 38235275 LLKGSLDFLYDTMI-FPLPWBNLSA-N 200.234 1.449 0 40 BDAB CC(=O)c1cccc(N2CCOC2=O)c1 38342459 VMYSEPFZMXONLL-UHFFFAOYSA-N 205.213 1.846 0 40 BDAB in-vitro Cn1c(S)nnc1CSc1ncccn1 6083202 YJTSKCYTXMSFQM-UHFFFAOYSA-N 239.329 1.186 0 40 BDAB Cc1cccc(C(=O)NCC(=O)NC(C)C)c1 5173846 RIEPPLAQUQNSTP-UHFFFAOYSA-N 234.299 1.249 0 40 BDAB CCCn1nc(N)c(Br)c1C 20313709 RKQDQERNXCZJGY-UHFFFAOYSA-N 218.098 1.946 0 40 BDAB Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1 65493757 QUOFUEWDQJEMIQ-UHFFFAOYSA-N 233.720 1.899 0 40 BDAB Cc1ccc(C(=O)Nn2cnnc2)cc1C 5546829 HPVAAWLMBQTTFE-UHFFFAOYSA-N 216.244 1.279 0 40 BDAB CCCCC(=O)NCCNC(=O)c1ccncc1 4839053 LNWUDOCXLGBUPD-UHFFFAOYSA-N 249.314 1.118 0 40 BDAB CC(C)(C)CC(C)(C)OC(=O)[C@@H]1C[C@H](O)CN1 64219312 WJWZAVFUZDCFEF-UWVGGRQHSA-N 243.347 1.467 0 40 BDAB C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CN 68593344 PFHYJLHCIFWOCF-RKDXNWHRSA-N 244.335 1.706 0 40 BDAB in-vitro NC(=O)CNc1ccc(Cl)cc1F 9336397 VPQOIIKWIWOONK-UHFFFAOYSA-N 202.616 1.376 0 40 BDAB Cc1cccc(NC(=O)N2CCC[C@@H](O)C2)c1 9726615 PZWHRIDZNXGZBD-GFCCVEGCSA-N 234.299 1.984 0 40 BDAB O=C(NN1CCCCC1)c1cc(Cl)ccn1 95369590 GPPFVYCWLKONCK-UHFFFAOYSA-N 239.706 1.866 0 40 BDAB Nc1cnc2c(C(F)(F)F)cnn2c1 98213786 SUFFTINCMLBHKM-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB CC[C@](C)(NC[C@H]1CCCO1)C(=O)O 22122894 VYMITRBMVSPODX-SCZZXKLOSA-N 201.266 1.008 0 40 BDAB Cc1nsc(N[C@H]2CCN3CCC[C@@H]3C2)n1 89721444 LCQJZTOZBSFLBE-VHSXEESVSA-N 238.360 1.885 0 40 BDAB CCCc1nnc(N2CCCN(C)CC2)s1 89960571 RIHVMMSTBNWCNG-UHFFFAOYSA-N 240.376 1.633 0 40 BDAB CCCCNC(=O)[C@H](C)Oc1cccc(N)c1 20388356 UJHMSFLLQRMUBK-JTQLQIEISA-N 236.315 1.952 0 40 BDAB Cc1cnn([C@H](CC(=O)O)C(F)(F)F)c1 62757841 FDDUUDWSFDAACS-ZCFIWIBFSA-N 222.166 1.770 0 40 BDAB CCNCc1ccc(OCC(=O)OC)cc1 36611753 DEUHBRACWKGZKV-UHFFFAOYSA-N 223.272 1.348 0 40 BDAB CNC(=S)Nc1cccc2cnncc12 33787075 NUAFJTZLEICQFG-UHFFFAOYSA-N 218.285 1.546 0 40 BDAB COC(=O)CCNc1cccc(OC)c1 36671240 XUJHYAAFPKZFBX-UHFFFAOYSA-N 209.245 1.670 0 40 BDAB O=C(O)COc1ccc2scnc2c1 214952988 IVISPFYMYXTRFH-UHFFFAOYSA-N 209.226 1.760 0 40 BDAB CN1CCCC[C@H]1c1cc(CCO)n(C)n1 72382176 WJEMDSULNSQOON-LBPRGKRZSA-N 223.320 1.112 0 40 BDAB Cc1c(C(=O)O)c(=O)c2ccccc2n1C 39245949 RDEXTEPFIVECBD-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB biogenic CC(C)(C)OC(=O)[C@@H](N)CCCCC(=O)O 43919252 SLSIUYMLPVAAFQ-QMMMGPOBSA-N 231.292 1.300 0 40 BDAB C[C@H](c1nccs1)N1CCC(CO)CC1 72203832 NDTSOZIFHIPDDV-SECBINFHSA-N 226.345 1.908 0 40 BDAB CCOc1ccc(-n2ccnc(OC)c2=O)cc1 13362852 YLOJHVCMUYJONM-UHFFFAOYSA-N 246.266 1.640 0 40 BDAB Nc1c(C(=O)O)cnc2cc(C(=O)O)ccc12 40174306 LAKFINCWYXVFPD-UHFFFAOYSA-N 232.195 1.213 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1cnc(C2CC2)nc1 89922011 SMMCTVBZFTUCPY-XVKPBYJWSA-N 217.272 1.949 0 40 BDAB c1cc(-c2noc(C[C@@H]3CCNC3)n2)ccn1 83071465 JYFBAWHCSUCJEQ-VIFPVBQESA-N 230.271 1.284 0 40 BDAB Cc1cccc(S(=O)(=O)Nc2cnccn2)c1 195573742 IBLYWIDBGQZPFB-UHFFFAOYSA-N 249.295 1.586 0 40 BDAB CN1C[C@H](c2cccc(Cl)c2)[C@@H](CO)C1 225609179 GXCBTASVJFFRNX-ZYHUDNBSSA-N 225.719 1.978 0 40 BDAB CCCCOc1cc2ncc(C(=O)O)c(C)n2n1 225725110 XLZMIYAWLYUDTO-UHFFFAOYSA-N 249.270 1.915 0 40 BDAB CCCN1CCC[C@@H](NC(=O)OCC)C1 47794779 FZILSRIEAMSMCU-SNVBAGLBSA-N 214.309 1.607 0 40 BDAB COc1ccccc1N(C)CCCC(=O)O 49966804 WXPBJYKQMCOTQD-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB O=C(O)c1noc(O)c1C(=O)c1ccccc1 224967406 MEOCDLJJZWYNFC-UHFFFAOYSA-N 233.179 1.309 0 40 BDAB COc1cc([C@H]2CNC(=O)C2)ccc1O 149138420 SVMQZOFDDYTGFC-MRVPVSSYSA-N 207.229 1.004 0 40 BDAB O=C(O)c1nccnc1OCC1CCC1 98213584 MIWGOOFNEGMXEX-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB CCSCC[C@@H](C)NC(=O)[C@H]1CCCO1 96433052 WEOCRBGTQFHYLM-NXEZZACHSA-N 231.361 1.813 0 40 BDAB Cn1cc(C(=O)NC2CC2)c(C(F)F)n1 535098249 AKKJZBNAEHQQMC-UHFFFAOYSA-N 215.203 1.250 0 40 BDAB COc1cc(CNN)ccc1Br 90613287 LQQNCYHTCPOEMZ-UHFFFAOYSA-N 231.093 1.421 0 40 BDAB CC(C)c1noc(N[C@H]2C[C@H]3CC[C@@H]2O3)n1 96468208 KVDAYCBYXXWUME-VGMNWLOBSA-N 223.276 1.925 0 40 BDAB Cn1ncc2cccc(NC(N)=S)c21 95215862 FHEFYTLOGFXOMS-UHFFFAOYSA-N 206.274 1.229 0 40 BDAB O=C1N[C@H](c2ccccc2)C12CCNCC2 96244714 DZYZDEDCXWQCCP-LLVKDONJSA-N 216.284 1.227 0 40 BDAB C[C@@H]1CCCN(CC(=O)NCc2ccco2)C1 14193732 KAZUEJVJKUDNMB-LLVKDONJSA-N 236.315 1.628 0 40 BDAB CNC(=O)c1ncccc1-c1cccc(CN)c1 257295163 QXGBXWZALQDCAB-UHFFFAOYSA-N 241.294 1.567 0 40 BDAB O=C1C[C@H](CN2CCc3sccc3C2)CN1 390828488 RIFMJBWSEAYJFO-VIFPVBQESA-N 236.340 1.242 0 40 BDAB FC1(F)CN[C@@H](c2noc(C3CC3)n2)C1 585146135 QXZAHYMDJGPNKB-ZCFIWIBFSA-N 215.203 1.617 0 40 BDAB CCn1nnc(C(=O)O)c1C(F)(F)F 62296974 QTHUDHJDZIPGGF-UHFFFAOYSA-N 209.127 1.015 0 40 BDAB in-vitro Cc1c[nH]nc1[C@@H]1CN(C(=O)C(C)C)CCO1 72383251 CGPKXFMNPBHCPR-JTQLQIEISA-N 237.303 1.274 0 40 BDAB CCc1nnc(Cn2ccnc2SC)o1 97083796 ZQWFBFNBDJMLKB-UHFFFAOYSA-N 224.289 1.599 0 40 BDAB C[C@@H]1C[C@@H](C)CN(CCN2CCOC2=O)C1 65592226 LLJNLYFHJBOECO-GHMZBOCLSA-N 226.320 1.417 0 40 BDAB CC(C)[C@H](O)CNC(=O)CSC(C)(C)C 89791322 VMOGKVKFJIDWRE-SECBINFHSA-N 233.377 1.651 0 40 BDAB O=C1CNc2c(F)c(F)c(F)c(F)c2O1 6312774 OXDNFGSWSJYNTJ-UHFFFAOYSA-N 221.109 1.574 0 40 BDAB O=C(c1ccccc1)N1CCC[C@H]1c1nnn[nH]1 95167566 AAGQPWUDTKSFTN-JTQLQIEISA-N 243.270 1.177 0 40 BDAB CCNC(=O)c1ccc2c(c1)ncn2C 202656468 BCDDLKJHVLXYGM-UHFFFAOYSA-N 203.245 1.323 0 40 BDAB Cc1cncc(C(=O)Nc2nnc(C)s2)n1 1889104474 LLRBDBIWZMXFRY-UHFFFAOYSA-N 235.272 1.197 0 40 BDAB CN(CCC[C@](C)(O)c1cccnc1)N=O 5159357 LJBRXWDSIAIFEX-NSHDSACASA-N 223.276 1.683 0 40 BDAB in-vitro O=C(O)c1sccc1C1OCCO1 12370606 ZODQJPSGAHBVHU-UHFFFAOYSA-N 200.215 1.492 0 40 BDAB S=C(S)NCCCn1ccnc1 15858186 LVVZDKOVBRQLRL-UHFFFAOYSA-N 201.320 1.078 0 40 BDAB in-vitro CN(C)c1nccc([C@@H]2CCCNC2)n1 19686316 WJUWVISKOPKFKG-SECBINFHSA-N 206.293 1.010 0 40 BDAB COC(=O)/C=C\c1c[nH]c2nccnc12 5329717 GOJFUNLAWRWBDG-IHWYPQMZSA-N 203.201 1.144 0 40 BDAB CCOCn1c(C)nn(C(C)(C)C)c1=O 155725450 ACBNOSLYGCHMEI-UHFFFAOYSA-N 213.281 1.102 0 40 BDAB Cc1cc(Cn2cc(Br)cn2)on1 38074795 VVKONJIWHTXEPS-UHFFFAOYSA-N 242.076 1.990 0 40 BDAB COc1ccc(F)cc1Cn1cncn1 98012704 DLPDHMXZFCIVAP-UHFFFAOYSA-N 207.208 1.474 0 40 BDAB Cc1csc(N2CCN(C(C)C)CC2)n1 61159578 GGSRHKHJTQWKOC-UHFFFAOYSA-N 225.361 1.982 0 40 BDAB Cc1ccc(NC(=O)c2cc(O)ncn2)nc1 252537288 KXEGIXLNFRYSLU-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB c1cnc(SCc2cn3cccnc3n2)nc1 79691 JRTCHUUXIDBNMS-UHFFFAOYSA-N 243.295 1.812 0 40 BDAB Cc1ccc(CC(=O)N[C@H](C(=O)O)C(C)C)cc1 20285168 BAHCEYWWLYTXNC-ZDUSSCGKSA-N 249.310 1.763 0 40 BDAB CNC(=O)[C@H](NC(=O)c1ccc(C)cc1)C(C)C 40458888 RKEZLKVIFGEXTI-GFCCVEGCSA-N 248.326 1.495 0 40 BDAB C[C@H]1CN(Cc2ccccn2)CC[C@H]1N 101398262 NAEAIOLWLQLRLN-CMPLNLGQSA-N 205.305 1.251 0 40 BDAB in-vitro Cc1ccoc1C(=O)N1CCCC[C@H]1C(=O)O 216822 FWOGBNQBGXLBMH-VIFPVBQESA-N 237.255 1.667 0 40 BDAB COC(=O)c1c(O)cc(OC)cc1OC 410181 FLOLRRPLSHXXMQ-UHFFFAOYSA-N 212.201 1.196 0 40 BDAB COc1ccccc1NC(=O)c1csnn1 11914439 XLRYFLXKOLTICQ-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB C[C@@H]1CC[C@@H](C)N(C(=O)NC[C@@H]2CCCO2)C1 97010174 CUQVXWICDFUSOD-UTUOFQBUSA-N 240.347 1.995 0 40 BDAB CC[C@@H](C)[C@@H]1SCC(=O)N1c1nncs1 1610841 AKGNJJYRASMBCQ-SVRRBLITSA-N 243.357 1.990 0 40 BDAB COc1ccc(CC(=O)N2CCO[C@H](C)C2)cc1 32865142 NFMDYXPGUDJXEH-LLVKDONJSA-N 249.310 1.485 0 40 BDAB Cc1n[nH]c([C@H]2CN([C@H]3C=CCCC3)CCO2)n1 76048857 OLDZWAANBSMWOI-NWDGAFQWSA-N 248.330 1.595 0 40 BDAB Cc1cc(C(=O)O)c(C)c(S(=O)(=O)O)c1 1567241 ROJLNJKBLIHVRR-UHFFFAOYSA-N 230.241 1.248 0 40 BDAB NC(CO)(c1ccccc1)c1ccccc1 1600926 XDPKQBFYLNZTHZ-UHFFFAOYSA-N 213.280 1.881 0 40 BDAB N[C@H]1CCN(c2cccc(Br)c2)C1 33426927 ZSMIAVSFNGTAEH-VIFPVBQESA-N 241.132 1.987 0 40 BDAB in-vitro CC(=O)Nc1c(O)n(C)c2ccccc12 8047367 UMKXYYIIVZYOQT-UHFFFAOYSA-N 204.229 1.842 0 40 BDAB Cc1ccc(-c2nnn([C@@H](C)C(=O)O)n2)cc1 875035 VDKFFEJWDZRKJT-QMMMGPOBSA-N 232.243 1.294 0 40 BDAB CC(C)[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1 57160099 COZIWVUUCQSSFI-GWCFXTLKSA-N 249.310 1.987 0 40 BDAB NCCC12C[C@@H]3C[C@H](CC(CN)(C3)C1)C2 100714033 VQVDVZHBDMKOCQ-ZSVAQUKISA-N 208.349 1.881 0 40 BDAB Fc1ccc2c(N3CCNCC3)n[nH]c2c1 26894036 LYGRTWFBAQHKLH-UHFFFAOYSA-N 220.251 1.112 0 40 BDAB CC(C)(C)OC(=O)NC1(C(N)=S)CCC1 57217705 LDBBHDGQQKVLCS-UHFFFAOYSA-N 230.333 1.720 0 40 BDAB in-vitro COC[C@H](C)Nc1ccc([S@](C)=O)cc1 97095640 FZWZKLCQDUSQCA-BJOHPYRUSA-N 227.329 1.871 0 40 BDAB c1ccc([C@@H]2O[C@@H]3[C@@H]4CO[C@H](O4)[C@@H]3O2)cc1 104130980 IIKJNMLPKYETEY-VSSNEEPJSA-N 220.224 1.224 0 40 BDAB CC(C)(Oc1ccc(C(=O)O)cc1)C(=O)O 57833539 ARAZWXGQPYMGHA-UHFFFAOYSA-N 224.212 1.627 0 40 BDAB CCNCC(=O)Nc1ccccc1OC 3294484 IJULYUFRVVVJST-UHFFFAOYSA-N 208.261 1.243 0 40 BDAB in-vitro CCNC(=O)C[C@H](CC(=O)O)c1ccccc1 57525380 VNTVOMAAYIDPSS-LLVKDONJSA-N 235.283 1.771 0 40 BDAB Cc1csc(CNC(=O)c2cc[nH]n2)n1 44966995 URRZFISTFWQMHO-UHFFFAOYSA-N 222.273 1.105 0 40 BDAB Cc1ccc(F)cc1C(=O)N[C@@H]1CCCNC1 62664893 LDXXDLRMJULIJQ-LLVKDONJSA-N 236.290 1.616 0 40 BDAB CC(C)(C)NC(=O)COc1cccc(CN)c1 21964171 UYLRHKPUJYPFBV-UHFFFAOYSA-N 236.315 1.439 0 40 BDAB CN1CC[C@H](Nc2cc(F)cc(F)c2)C1=O 70582879 ZYKJMIDYCMGBSI-JTQLQIEISA-N 226.226 1.607 0 40 BDAB CN(C)c1ncccc1NC(=O)c1cccnc1 48990435 YTEAYDVDSPZHOF-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB COc1ccc(CNCc2ncc[nH]2)cn1 49714745 KZOUQVZVUCSMJR-UHFFFAOYSA-N 218.260 1.103 0 40 BDAB Cc1c(C(N)=O)nnn1-c1cccc(Cl)c1 4315874 GOQHKEXMRXFANA-UHFFFAOYSA-N 236.662 1.328 0 40 BDAB NCCCc1csc(-c2ncccn2)n1 218330454 MXTMMCKCPIAZFS-UHFFFAOYSA-N 220.301 1.491 0 40 BDAB Cc1cc(C)nc(NNC(=O)c2cccn2C)n1 71186324 YXUNZLAFCMVROY-UHFFFAOYSA-N 245.286 1.189 0 40 BDAB O=S(=O)(Nc1ccccc1)[C@@H]1CCCNC1 19472776 WKYFAJIMWRXUNJ-LLVKDONJSA-N 240.328 1.180 0 40 BDAB in-vitro CCSc1nnc(NC(=O)CSC)s1 7264264 GRENACHJOFNMJE-UHFFFAOYSA-N 249.386 1.952 0 40 BDAB Cc1nc2ccccc2c(=O)n1CCC(=O)O 9189643 RHKNYUITXQMCRB-UHFFFAOYSA-N 232.239 1.180 0 40 BDAB COc1ccc(C(=O)NCC(F)(F)F)c(O)c1 19838977 VVMGARNXQUKFIL-UHFFFAOYSA-N 249.188 1.693 0 40 BDAB O=C(O)CCNCc1cccc(Cl)c1 19787891 FIMNCYXVUOWDSL-UHFFFAOYSA-N 213.664 1.904 0 40 BDAB in-vitro NC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1 69563867 JTLSIEUONAHDSD-UHFFFAOYSA-N 245.282 1.544 0 40 BDAB c1ccc(-c2cn[nH]c2N2CCNCC2)cc1 72332515 VROVCMDWLXXDHJ-UHFFFAOYSA-N 228.299 1.486 0 40 BDAB O=C(O)c1nnn(C2CC2)c1C(F)(F)F 74942059 NDECZUSNAWDZJW-UHFFFAOYSA-N 221.138 1.330 0 40 BDAB in-vitro CCC[C@H]1CCN([C@@H]2CCN(C)C2=O)C1 75011762 UTBIAVQUCWIUAP-WDEREUQCSA-N 210.321 1.339 0 40 BDAB Cc1cc(NCC2(n3cccn3)CC2)nc(C)n1 1516052701 XKTJHEKPKVIFJB-UHFFFAOYSA-N 243.314 1.891 0 40 BDAB CC(C)N1CC[C@H](c2n[nH]c3nccnc23)C1 72381392 ITCWULGIHDESGC-VIFPVBQESA-N 231.303 1.551 0 40 BDAB COC(=O)CCc1ccccc1C(=O)O 36438807 MNTPADVVQJCTIF-UHFFFAOYSA-N 208.213 1.490 0 40 BDAB CCNC(=O)Cc1ccc(Br)cn1 217531576 FVZZYYAXRHJWKT-UHFFFAOYSA-N 243.104 1.523 0 40 BDAB CCC1=C[C@H]2C[C@H](C(=O)OC)[C@]1(N(C)C)C2=O 73333008 RPVRFXHMIMBOLH-PLMOITTCSA-N 237.299 1.015 0 40 BDAB NC[C@H](N)c1cc(Br)ccc1F 35677054 GGKNULBCXWRZNY-QMMMGPOBSA-N 233.084 1.547 0 40 BDAB Cc1cc(N2CCN(C)CC2)ncc1[C@@H](C)O 72223601 XRPIBSWREWUQSC-LLVKDONJSA-N 235.331 1.195 0 40 BDAB CCS(=O)(=O)C[C@@H](CN)C1CCCCC1 217770693 BNOSEPPAWZCHDJ-LLVKDONJSA-N 233.377 1.576 0 40 BDAB COC(=O)Cc1ccc2[nH]c(C)cc(=O)c2c1 217772575 AKDSSXYHPIFZAU-UHFFFAOYSA-N 231.251 1.552 0 40 BDAB O=C(O)c1ccc(N2CCN3CCC[C@@H]3C2)nc1 72207543 NTEOSKBWQUBNGA-LLVKDONJSA-N 247.298 1.064 0 40 BDAB O=C(NCc1cnn2c1CCCC2)c1ccno1 225607305 VIQZUKWTLHEBHG-UHFFFAOYSA-N 246.270 1.137 0 40 BDAB CCCCOCCCNC[C@@H](C)C(=O)OC 47219156 YCWIPQYSLFYFGK-LLVKDONJSA-N 231.336 1.592 0 40 BDAB COc1ccccc1C[C@@H](C(=O)O)N(C)C 41242020 QGEAFNGXRUVYAQ-JTQLQIEISA-N 223.272 1.253 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccc(C)o1 229210077 NURKQWMARMRHQE-RKDXNWHRSA-N 209.245 1.064 0 40 BDAB COC(=O)[C@@]1(N)CC[C@H]1c1ccccc1 225949706 QJFVJAHFPNSTBC-CMPLNLGQSA-N 205.257 1.435 0 40 BDAB COc1cccc(-c2nnsc2C(N)=O)c1 225764079 JUGJLKKAIIESTC-UHFFFAOYSA-N 235.268 1.313 0 40 BDAB Cc1ccc(NC(=O)NC2CNC2)c(F)c1 335248310 OTYIAQBZDJQZRG-UHFFFAOYSA-N 223.251 1.227 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1ccccc1 96519374 SPTCNSJLXYHZRT-GXSJLCMTSA-N 228.313 1.543 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCC2(CCCN2)CC1 96075381 MAGYHAFKSNABKM-GHMZBOCLSA-N 222.332 1.387 0 40 BDAB Cc1cc2ncc(N)n2cc1Br 238520099 AKYGSSUWKYQVAG-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB CC(C)n1nc(Br)ccc1=O 98213627 AGZXPXSZCHJDGM-UHFFFAOYSA-N 217.066 1.587 0 40 BDAB CCCn1nc(C)cc1CN(C)C[C@@H](C)N 96523912 NRPKCYPGOWCCRH-SNVBAGLBSA-N 224.352 1.381 0 40 BDAB COc1c(CNCCO)ccc(C)c1C 95094871 KGNCMVSIAJUQTD-UHFFFAOYSA-N 209.289 1.394 0 40 BDAB Cn1cccc1-c1nc(CC2CCNCC2)no1 96511467 YXKFFFZOFFWBLU-UHFFFAOYSA-N 246.314 1.617 0 40 BDAB COC(=O)[C@@](C)(NC(=O)c1ccncc1)C1CC1 96412258 XGAAZTNBGFNPDC-ZDUSSCGKSA-N 248.282 1.153 0 40 BDAB CC[C@@H]([C@H](N)c1cccc(C)c1)S(C)(=O)=O 96524907 BSYYRMRFPLMYFN-NWDGAFQWSA-N 241.356 1.818 0 40 BDAB CC(C)[C@@H](N)c1nc(O)c2ccncc2n1 96510441 XHJMUDWMNMJJQQ-SECBINFHSA-N 218.260 1.386 0 40 BDAB CCOC(=O)c1cnn2c(O)cc(C3CC3)nc12 96515990 ZFSWOWDDNFHBFV-UHFFFAOYSA-N 247.254 1.489 0 40 BDAB NC1CCN(c2cc(C3CC3)ncn2)CC1 96516852 RUYWWXCHOQZUDF-UHFFFAOYSA-N 218.304 1.282 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1cc(F)cc(F)c1 97900471 CVNSCRDTIOTXQR-ZANVPECISA-N 241.281 1.868 0 40 BDAB C[C@@H]1N[C@H](C(F)(F)F)CC[C@H]1C(=O)O 242750548 ZSEDKQDGIQFIOP-JKUQZMGJSA-N 211.183 1.390 0 40 BDAB CN1CC[C@]2(c3ccccc3)CCNC[C@@H]12 248111886 HMPCVUFHIWQIKI-KGLIPLIRSA-N 216.328 1.622 0 40 BDAB Cc1c(N)ccc2nc(C(=O)O)ccc12 256051084 HQFKJPAXYKRGSU-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB COC(=O)NC[C@H](OC)c1cccc(F)c1 96387883 ZYFBEHVKUAYWQX-JTQLQIEISA-N 227.235 1.869 0 40 BDAB COc1cccc([C@H](CNC(C)=O)OC)c1 96389678 PKKQZRNSJSCVER-LBPRGKRZSA-N 223.272 1.519 0 40 BDAB OCCN1N=C(C(F)(F)F)[C@@H]2CCC[C@H]21 685936514 CJOPMEYIFRXNJZ-RNFRBKRXSA-N 222.210 1.381 0 40 BDAB CO[C@@H]1COCCN1C(=O)OC(C)(C)C 95634877 PGLXBLAVDAYETC-MRVPVSSYSA-N 217.265 1.226 0 40 BDAB in-vitro C[C@@H](c1ncc(C(C)(C)C)o1)[S@@](=O)CCO 97046693 BNTVLOUGRYKJPT-ZKANADHPSA-N 245.344 1.774 0 40 BDAB O=C1CN(CC2CC2)CCN1Cc1ccccc1 1201942877 SEDRRZVZQKQXLI-UHFFFAOYSA-N 244.338 1.741 0 40 BDAB CSc1ncccc1C(=O)N1CCOCC1 40460684 XEWSLZWDOZTQGQ-UHFFFAOYSA-N 238.312 1.276 0 40 BDAB Cc1nc(CSCC(=O)N(C)C)cs1 40473703 NCVSLXCCQMXWEK-UHFFFAOYSA-N 230.358 1.773 0 40 BDAB O=C(O)CN(Cc1ccccc1)C(=O)C1CC1 225316106 SIJSPHBKSIDQCV-UHFFFAOYSA-N 233.267 1.510 0 40 BDAB OC[C@]12CCCC[C@@H]1CN(c1ncccn1)C2 1888843590 FDGNGYLDOXWMHN-DGCLKSJQSA-N 233.315 1.466 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)N1C[C@H]2C[C@H]1CO2 359962906 XGOMYPBFEURJLP-NTZNESFSSA-N 247.294 1.454 0 40 BDAB CC[C@H](C)C(=O)N[C@@H]1CCSC1=O 5665276 KJDDFGYZJOTUJU-NKWVEPMBSA-N 201.291 1.181 0 40 BDAB Cc1cccc(OCc2nnc(S)[nH]2)c1 5981721 SBECJNOAMPTXJX-UHFFFAOYSA-N 221.285 1.981 0 40 BDAB COc1ccc(F)c([C@H]2NCCc3nc[nH]c32)c1 12243812 TWJUGAJEZMMXIO-GFCCVEGCSA-N 247.273 1.793 0 40 BDAB Cc1nonc1COc1ccccc1C(=O)O 14001363 XSLSFNFXNCEJTN-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB COCCOC(=O)c1cc(O)nc2ccccc12 18264404 QVORGSOBJVBCQI-UHFFFAOYSA-N 247.250 1.744 0 40 BDAB COc1ccc(/C=C2\NSNC2=O)cc1 5513470 XAUHPAXITTYUCV-TWGQIWQCSA-N 222.269 1.319 0 40 BDAB C[C@H]1CN(C(=O)[C@H](N)c2ccccc2)C[C@@H](C)O1 19512997 HJMJZDVMWMDIGL-NTZNESFSSA-N 248.326 1.322 0 40 BDAB in-vitro Cn1cc(-c2cccc(C(=O)O)c2)cn1 20441212 ADEBTUFPSZKNOA-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@H](CO)C1CCOCC1 259419745 TYBXSYZOEHPNBQ-SNVBAGLBSA-N 245.319 1.299 0 40 BDAB CON(C)C(=O)CCCc1nc2ccccc2[nH]1 29100491 NBIYKXYYUDSACU-UHFFFAOYSA-N 247.298 1.905 0 40 BDAB COC[C@@](C)(CNC(=O)CC(C)(C)C)OC 575613589 UKKWWUVGVOIOTF-GFCCVEGCSA-N 231.336 1.590 0 40 BDAB CN(CC(=O)O)C(=O)c1nccc2ccccc12 43512331 VBDUOIBKPACQOA-UHFFFAOYSA-N 244.250 1.391 0 40 BDAB c1cc(-c2noc([C@@H]3CCCNC3)n2)ccn1 20016816 RDJMFNAOKGYNOB-SNVBAGLBSA-N 230.271 1.599 0 40 BDAB in-vitro O=C(O)[C@H]1CCCN(C(=O)c2ccncc2)C1 20284764 HQGGJAWLHZDKLT-JTQLQIEISA-N 234.255 1.018 0 40 BDAB Cn1cccc1CNC[C@@H]1CCN(C2CC2)C1 50595878 NFEPGKWTVCGLMK-LBPRGKRZSA-N 233.359 1.599 0 40 BDAB Cc1cc(=O)oc(C)c1C(=O)NCc1ccco1 217395 NGUNQAYTVWPXOJ-UHFFFAOYSA-N 247.250 1.780 0 40 BDAB C=CC(=O)NCCCN1CCc2ccccc21 40801278 FUGTZJDUZFMPGU-UHFFFAOYSA-N 230.311 1.741 0 40 BDAB C[C@H](CO)NC(=O)[C@@H](C)Sc1ccccc1 32803296 FCQZWOYMPSHEIK-NXEZZACHSA-N 239.340 1.664 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccccn2)C1 33023536 RTJLZLCYHVOGOA-JTQLQIEISA-N 204.273 1.954 0 40 BDAB CC[C@](C)(N)c1nnnn1-c1cccc(C)c1 4565501 VDWDIBFBKRYERO-LBPRGKRZSA-N 231.303 1.555 0 40 BDAB C[C@@H]1CCCCN1CCNC(=O)c1cnccn1 46858886 IIZCYONSWGIGBK-LLVKDONJSA-N 248.330 1.081 0 40 BDAB NCc1cc(Cl)ccc1N1CCOCC1 52856493 LMPJCCDTRNQWPT-UHFFFAOYSA-N 226.707 1.635 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)Nc1ccc(N(C)C)nc1 22327109 IRRCOSXJBPNMDU-WCBMZHEXSA-N 219.288 1.742 0 40 BDAB CCc1cc(C(N)=O)c(NC(=O)C2CC2)s1 28225866 QBYCYTWEORFBJY-UHFFFAOYSA-N 238.312 1.758 0 40 BDAB COCCNC(=O)c1ccc(OC)cc1OC 3093796 VQSBTFKTXKWVGX-UHFFFAOYSA-N 239.271 1.080 0 40 BDAB C[C@@H](O)CNC(=O)Nc1cccc(Cl)c1 23622989 AFEITTIPEXJZAB-SSDOTTSWSA-N 228.679 1.842 0 40 BDAB O=C(CCc1ccccc1O)NC1CC1 23746008 JKGPYUFDGIECAK-UHFFFAOYSA-N 205.257 1.603 0 40 BDAB CC(C)(C)NC(=O)Cc1ccc2c(c1)OCCO2 20447656 SHWIAUPNNVPRFJ-UHFFFAOYSA-N 249.310 1.915 0 40 BDAB NCCc1c[nH]c2ccc(Cn3cncn3)cc12 22009199 ICKCDMQZVXCGLB-UHFFFAOYSA-N 241.298 1.309 0 40 BDAB in-vitro CCOC(=O)c1cc2cc(O)ccc2oc1=O 1448513 SSGYMCHQKAJEOB-UHFFFAOYSA-N 234.207 1.675 0 40 BDAB CCc1sc(C(=O)NC[C@@H](C)O)cc1C 35110275 LIKSGHZOQBLEOI-MRVPVSSYSA-N 227.329 1.730 0 40 BDAB COC(=O)COc1cccc2c(=O)[nH]ccc12 26424296 NDBLWHBRHWWKJA-UHFFFAOYSA-N 233.223 1.080 0 40 BDAB Cc1ccc(OCCN2CC[C@H](N)C2)cc1 50242956 HSKGKOQMISPIEK-LBPRGKRZSA-N 220.316 1.407 0 40 BDAB CC[C@H](C)NC(=O)[C@@H](C)Oc1cccc(N)c1 20388382 ULDURRSRXODVHM-VHSXEESVSA-N 236.315 1.951 0 40 BDAB CCOCCn1ccnc1-c1ccncc1 97085716 DKOVRNNMFLHOMA-UHFFFAOYSA-N 217.272 1.982 0 40 BDAB CCn1cc(C(=O)Nc2ncc(C)s2)cn1 27938302 JTIOJKZRBVSSHR-UHFFFAOYSA-N 236.300 1.920 0 40 BDAB O=C(Nc1nncs1)c1n[nH]c2ccccc12 12753111 DRIGWDXMJZMVEV-UHFFFAOYSA-N 245.267 1.667 0 40 BDAB CN1C(=O)CC[C@H](N)[C@H]1c1cccs1 62211251 YDYGHSWEGVRINQ-XVKPBYJWSA-N 210.302 1.369 0 40 BDAB in-vitro COc1ccc(C)c2sc(NN)nc12 2455677 LRUQUJZBMXVMSF-UHFFFAOYSA-N 209.274 1.899 0 40 BDAB COc1ccccc1Cc1nnc(S)o1 36723683 MWIJIUYGQXPJFC-UHFFFAOYSA-N 222.269 1.958 0 40 BDAB COc1ccnc(N[C@@H](C)Cn2cc(C)cn2)n1 69876544 BAVARCPXHQBNKU-JTQLQIEISA-N 247.302 1.491 0 40 BDAB CCCN1CCN(Cc2nccn2CC)CC1 65594045 ONVUWSZNTPAGFN-UHFFFAOYSA-N 236.363 1.431 0 40 BDAB COc1cc(OC)cc(N2CC[C@H](CN)C2)c1 19504728 VXTXMVRVBLMJBR-SNVBAGLBSA-N 236.315 1.489 0 40 BDAB in-vitro COC(=O)c1nn(-c2ccccc2)cc1OC 7600194 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1.050 0 40 BDAB Cc1ccc(S(=O)(=O)n2nncc2C)cc1 349091 VQWZXEHVCUZGMN-UHFFFAOYSA-N 237.284 1.132 0 40 BDAB biogenic O=C(NC/C=C/c1cccnc1)[C@H]1CCCOC1 515049495 OYWDRDAZWVATIF-NDRDAGNVSA-N 246.310 1.638 0 40 BDAB O=C(O)CC[C@@H]1CC[C@H](C(F)(F)F)O1 521398287 NDZSXFNWSDLMTD-NTSWFWBYSA-N 212.167 1.961 0 40 BDAB CC(C)OCC[C@@H]1CCCCN1S(C)(=O)=O 78923484 NVSQJYIOZHGZAR-NSHDSACASA-N 249.376 1.616 0 40 BDAB O=C(O)c1cc(=O)oc2c(F)cccc12 72220910 NNBHCPLAHAKKSL-UHFFFAOYSA-N 208.144 1.630 0 40 BDAB CN(C)[C@@H]1CCCC[C@@H]1N(CCO)C1CC1 79423129 SQUWYBOMJCWVLV-OLZOCXBDSA-N 226.364 1.316 0 40 BDAB CC(C)(C)[C@@H](O)CCNC(=O)c1cnccn1 72242640 PODXDYYNBZNMSW-JTQLQIEISA-N 237.303 1.004 0 40 BDAB Nc1ccccc1N1CCC(C(=O)O)CC1 44831517 HYJDINUSKLSNGG-UHFFFAOYSA-N 220.272 1.570 0 40 BDAB O=S(=O)(O)c1cccc(F)c1CCF 199760203 IQRCVRLCGWEBPC-UHFFFAOYSA-N 222.212 1.584 0 40 BDAB Fc1cccc(Cl)c1CCc1nnn[nH]1 41247440 HASXWOUSLCVRFV-UHFFFAOYSA-N 226.642 1.777 0 40 BDAB CNC(=O)c1ccc2c(c1)OCC1(CC1)CO2 225362812 QAVWNCKLKUFGKQ-UHFFFAOYSA-N 233.267 1.598 0 40 BDAB CN(C(=O)c1cccnc1)[C@@H]1CCCC[C@H]1O 133699610 KWUUZCUQWRFTJX-VXGBXAGGSA-N 234.299 1.457 0 40 BDAB O=C(Cn1ccc(=O)c2ccccc21)NC1CC1 49375767 QDXIRAQKFXMOAK-UHFFFAOYSA-N 242.278 1.280 0 40 BDAB COc1ccnc(NC(=O)[C@H]2CC[C@H](C)O2)c1 89986731 UVSYJUDBACKORN-WCBMZHEXSA-N 236.271 1.596 0 40 BDAB CC(C)(C)COc1cc(C(=O)O)cnn1 95096640 PSKMQIGOWRXORK-UHFFFAOYSA-N 210.233 1.600 0 40 BDAB CCC(=O)Nc1c(C)nc(N(C)C)nc1C 96098505 BABRROCXHIKWII-UHFFFAOYSA-N 222.292 1.508 0 40 BDAB OCC[C@H]1CNCc2cc(Cl)ccc21 95891402 BWJGRUSVADYUNO-QMMMGPOBSA-N 211.692 1.909 0 40 BDAB Cc1cnccc1NC(=O)Nc1cn[nH]c1 95981983 YGLNZMRBIZGGQZ-UHFFFAOYSA-N 217.232 1.757 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCOC[C@H]1c1cccn1C 248658175 XSEAOZZFMPCUDI-MDZLAQPJSA-N 248.326 1.581 0 40 BDAB Cc1cn(C)nc1NCc1cn(C)nc1C 256051523 JMBHGDNUVXLRED-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H](O)C2 100010982 PABFVGKPNHVSCG-XHNCKOQMSA-N 213.277 1.377 0 40 BDAB C=CC(=O)OC[C@H](C)OC[C@@H](C)OC(=O)C=C 113176786 IPDYIFGHKYLTOM-VHSXEESVSA-N 242.271 1.238 0 40 BDAB Brc1cncc(OCC2COC2)c1 575423416 NAUNTZIOPNNBSI-UHFFFAOYSA-N 244.088 1.869 0 40 BDAB CCCn1cc(N)c(C(=O)NCc2ccco2)n1 685936600 JWVVPHZEAWJJRZ-UHFFFAOYSA-N 248.286 1.398 0 40 BDAB COC(=O)c1nccnc1SC(F)(F)F 95918508 MDSRKQRLVDEYHI-UHFFFAOYSA-N 238.190 1.875 0 40 BDAB CCCS(=O)(=O)CCN[C@H]1CCCC[C@@H]1C 97163490 OPTPWZGLQVRZQX-RYUDHWBXSA-N 247.404 1.980 0 40 BDAB C[C@H]1C[C@H](NC(=O)/C=C\C(=O)O)CC(C)(C)C1 83332338 VJVRSOGEUWANMN-NDVXOHMPSA-N 239.315 1.958 0 40 BDAB Cc1cnn(CC2CN(c3ncccn3)C2)c1 1889081523 SFBKOMIZDWSHOM-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)c1cccs1 6473021 ARLGVLYAAITFPF-BDAKNGLRSA-N 225.313 1.781 0 40 BDAB OCCNc1nn2ccnc2c2ccccc12 5012914 VIUPWAMDEFIFQQ-UHFFFAOYSA-N 228.255 1.287 0 40 BDAB O=C(O)C[C@H]1NCc2cc3ccccc3nc21 5053072 LWAXISBEVMQYIM-LLVKDONJSA-N 228.251 1.854 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)CCCN)cc1 11896958 HBQHXXLFHKHRKJ-UHFFFAOYSA-N 213.302 1.118 0 40 BDAB CN1N[C@@](C)(c2ccccn2)SC1=S 13220874 CQDDNBVPSLQVJU-SECBINFHSA-N 225.342 1.722 0 40 BDAB CCCNC(=O)/C=C/[S@@](=O)CCC 17109464 BTLXFVFEAVOTOA-OQHXTRMZSA-N 203.307 1.185 0 40 BDAB C[C@H]1CC(C)(C)N[C@@H]([C@@H]2CCC=CO2)N1 19325709 HDKKTOGRZBBVBD-DCAQKATOSA-N 210.321 1.755 0 40 BDAB Cc1cc(C(F)(F)F)nc([C@@H]2CCNC2)n1 19686560 MUGOWBUUYKMJRG-SSDOTTSWSA-N 231.221 1.881 0 40 BDAB CCOC(=O)Nc1cnc(Cl)nc1N 168596217 ONRUQQVGHYOUKV-UHFFFAOYSA-N 216.628 1.281 0 40 BDAB CC[C@@H]1Nc2ccc(C(=O)O)cc2NC1=O 35411551 RSQRDVPENVGBIX-ZETCQYMHSA-N 220.228 1.527 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2O1 271010 AXMUMLFAYKZKIC-SKDRFNHKSA-N 235.283 1.741 0 40 BDAB c1coc(-c2noc(CSc3ncn[nH]3)n2)c1 30013903 ZFMNOFBTFIQKBC-UHFFFAOYSA-N 249.255 1.740 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1cccs1 31391963 HBZNSSGFGIZHOD-SECBINFHSA-N 235.312 1.763 0 40 BDAB COc1cc(-c2cnc3n2CCNCC3)ccn1 2056225944 FTNREPHBZOXDNY-UHFFFAOYSA-N 244.298 1.099 0 40 BDAB CC(=O)NC(=S)Nc1ccc(C)cc1 1480402 IYEWQJHVDNMFAO-UHFFFAOYSA-N 208.286 1.828 0 40 BDAB COC(=O)[C@H](C(C)C)N1CCC[C@H](C)C1 35655761 RJCDTPYRVVDLGC-QWRGUYRKSA-N 213.321 1.916 0 40 BDAB COC(=O)c1cnccc1Br 40448796 SZPKROSXWRBYQI-UHFFFAOYSA-N 216.034 1.631 0 40 BDAB in-vitro C[C@H]1C[C@@H](C)CN(C(=O)n2cc[n+](C)c2)C1 32628675 YNEFSKHVKXFIMW-PHIMTYICSA-N 222.312 1.259 0 40 BDAB in-vitro CCC(=O)N1CCN(Cc2ccsc2)CC1 32774192 OOVQREFFTSZRIV-UHFFFAOYSA-N 238.356 1.802 0 40 BDAB CCCCC[C@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1 46121818 NSRUVOGCTGDABU-WDEREUQCSA-N 240.347 1.550 0 40 BDAB CC(C)CNc1cc(Cl)nc(N)n1 1670212 FIWXMUMIOJYNNA-UHFFFAOYSA-N 200.673 1.780 0 40 BDAB CC(=O)OCOC(=O)c1ccccc1O 1663932 NCOQWNKWJYTXEU-UHFFFAOYSA-N 210.185 1.070 0 40 BDAB COCCNC(=O)c1cncn1-c1ccccc1 17321467 ZEAQSLYAAAYACP-UHFFFAOYSA-N 245.282 1.249 0 40 BDAB Nc1ccccc1OCC(=O)Nc1cccnc1 22145071 XUKDLSIQOWMMOV-UHFFFAOYSA-N 243.266 1.681 0 40 BDAB Cc1noc(COc2cccc(C=O)c2)n1 20253991 OISLFKDTCIJKQM-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB NC1CCN(c2nc3ccccc3[nH]2)CC1 37757002 JKXGKJVEEBYFMK-UHFFFAOYSA-N 216.288 1.490 0 40 BDAB in-vitro COc1ccc(CNC(=O)c2csnn2)cc1 1361032 DDJAAISQHKRNNF-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB O=C(OCCc1c[nH]nn1)[C@@H]1C[C@H]2CC[C@H]1C2 106916668 CIZBBFULMDIGDQ-ATZCPNFKSA-N 235.287 1.327 0 40 BDAB CCOC(=O)[C@H](C)O[C@H]1CCCCO1 1559116 KXSNMSYBVPOHGJ-IUCAKERBSA-N 202.250 1.481 0 40 BDAB Cc1[nH]ncc1C(=O)NCCCOCC1CC1 58159359 GHUBAMDXBZFJQJ-UHFFFAOYSA-N 237.303 1.265 0 40 BDAB C[C@@H](NC1=NC(=O)CN1C)c1cccs1 58326322 AYTAJAMMOVHMOX-SSDOTTSWSA-N 223.301 1.227 0 40 BDAB Cc1ccc(C)c(-c2cnnc(N)n2)c1 36722151 KWYRHLSNZNSWBJ-UHFFFAOYSA-N 200.245 1.738 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)c2ccco2)[C@H]1CN 69726425 PHJWMOISXVOMAE-ZJUUUORDSA-N 222.288 1.479 0 40 BDAB C[C@@H](N)[C@H]1CCCCN1C(=O)c1cccn1C 63192915 ZQEKQUXDOQPKCI-GHMZBOCLSA-N 235.331 1.367 0 40 BDAB CC(=O)N[C@@H](C(=O)Nc1ccccc1)C(C)C 8772282 LFTAMCPOAUNJRA-GFCCVEGCSA-N 234.299 1.786 0 40 BDAB COC(=O)c1cn(Cc2cccc(C)c2)nc1N 408717200 WVUBQSPZFRBRNV-UHFFFAOYSA-N 245.282 1.609 0 40 BDAB CN(C)CCCNC(=O)Nc1ccc(F)cc1 8770613 GDSNUTWOEDPQPL-UHFFFAOYSA-N 239.294 1.899 0 40 BDAB COCCCNC(=O)OCC(F)(F)F 39947135 ZHZVDOIZSBWQRF-UHFFFAOYSA-N 215.171 1.311 0 40 BDAB in-vitro O=C(O)CN1C(=O)CCSc2ccccc21 19737437 RNEVRGBGMMXSJL-UHFFFAOYSA-N 237.280 1.600 0 40 BDAB CC(C)(C)c1nnc(C2CCNCC2)o1 19780346 CFMWSQWFSICMSM-UHFFFAOYSA-N 209.293 1.834 0 40 BDAB CCO[C@@H](C)C(=O)N(C)Cc1cccc(O)c1 65515276 CUCPCLQANDFFDQ-JTQLQIEISA-N 237.299 1.776 0 40 BDAB CCNC(=O)CC[C@@H]1COc2ccccc2O1 5421397 ZIWWHMDCNJZMPL-SNVBAGLBSA-N 235.283 1.743 0 40 BDAB Cc1nc2cccc(C(=O)O)c2nc1C 6664398 IULOBNZHHDITLL-UHFFFAOYSA-N 202.213 1.945 0 40 BDAB in-vitro O=c1oc2ccccc2n1CN1CCC[C@H](O)C1 7011852 ABUBXJJPLKQAEB-JTQLQIEISA-N 248.282 1.009 0 40 BDAB CNC(=O)Cc1coc2cc(OC)ccc12 9376624 JLYVBZQFWGAHHW-UHFFFAOYSA-N 219.240 1.730 0 40 BDAB O=C(O)c1ccc(CN2CCCC2=O)o1 22220668 DUNDBXVGDUZOKT-UHFFFAOYSA-N 209.201 1.100 0 40 BDAB COCc1nc2ccccc2n1CCC(=O)O 9238131 AKMVMBKHDVQAGC-UHFFFAOYSA-N 234.255 1.657 0 40 BDAB Cc1ccccc1C(=O)N[C@H]1CNCC[C@@H]1C 71412529 RERKKDQOIMEIFU-AAEUAGOBSA-N 232.327 1.723 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)Oc2ccccc2)C1 19815940 BXLYSJVRVXBKSS-JTQLQIEISA-N 249.266 1.982 0 40 BDAB CC(C)CCOCCSc1nnnn1C 71971023 WBUAPVOLXQOPQJ-UHFFFAOYSA-N 230.337 1.365 0 40 BDAB COc1cc(CN[C@H](C)[C@H]2CCCO2)ccn1 97108710 RZJIXBLIOHEUQF-ZYHUDNBSSA-N 236.315 1.747 0 40 BDAB CCOC(CN1CCC[C@](C)(O)C1)OCC 97094912 PHDHVMHTCYUOOE-LBPRGKRZSA-N 231.336 1.232 0 40 BDAB c1ncc(CN2CCCC3(C2)OCCO3)s1 97050152 MWANNVUTIOHZSI-UHFFFAOYSA-N 240.328 1.482 0 40 BDAB N[C@@H]1CCN(c2cccc(Br)n2)C1 95072101 DSQUERSHYXQQEG-SSDOTTSWSA-N 242.120 1.382 0 40 BDAB Cc1nc(C)c(Cn2cnccc2=O)s1 95414733 XLPMCUUVTGQNED-UHFFFAOYSA-N 221.285 1.365 0 40 BDAB CC(C)C[C@@H](O)CNC(=O)Nc1nncs1 75126198 OGTALRIAIKEGRJ-SSDOTTSWSA-N 244.320 1.067 0 40 BDAB CN1CCN(C)[C@@]2(CCOC(C)(C)C2)C1 22593469 UBTXCRKAMZOLQO-GFCCVEGCSA-N 212.337 1.191 0 40 BDAB CCCc1cc(N)n(-c2nc(C)cc(C)n2)n1 26512347 FERAAIMWZGMUNY-UHFFFAOYSA-N 231.303 1.814 0 40 BDAB CN1CCC=C(C(=O)N2CCCCC2)C1 67340259 WJLRUBDCDUZSHM-UHFFFAOYSA-N 208.305 1.261 0 40 BDAB COc1ccc(-c2n[nH]c([C@H](C)N)n2)cc1OC 61843986 NRGOWBJGEOYKJB-ZETCQYMHSA-N 248.286 1.509 0 40 BDAB CCOC(=O)C(C(=O)OCC)=C1CCC1 34728787 SPHQMIKQDGNIAL-UHFFFAOYSA-N 212.245 1.593 0 40 BDAB O=C(NCc1nc(C(F)F)no1)NC1CCC1 1519145452 CPCPOWCPCWUJCH-UHFFFAOYSA-N 246.217 1.359 0 40 BDAB CCCC(=O)N1CCN(C2CCCC2)CC1 32787920 XAXDJXCGKMRMLT-UHFFFAOYSA-N 224.348 1.873 0 40 BDAB Cc1cnc(N2CCC[C@H](O)C2)nc1Cl 72203222 NGHFBOJVAVGNKU-QMMMGPOBSA-N 227.695 1.400 0 40 BDAB C[C@H]1[C@H](O)c2ccccc2O[C@@H]1N1CCOCC1 31716381 OKPDUQLXEMGSTP-BPNCWPANSA-N 249.310 1.407 0 40 BDAB COc1c(F)cc(CCC(=O)O)cc1F 34214340 WOUCCZYVNXELFX-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB CSc1ccccc1NC(=O)c1cn(C)nn1 38489163 ZNWABXKQJDJVJT-UHFFFAOYSA-N 248.311 1.789 0 40 BDAB COC(=O)c1nnn(-c2ccc(F)cc2)c1C 36639037 UGSKTCBEKZDJQW-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB COc1ccccc1NC[C@H]1COCCN1 216592547 MWUHJKHQGRPYKN-JTQLQIEISA-N 222.288 1.096 0 40 BDAB O=C(NC[C@H]1CCCO1)NC1CCCC1 30984716 GZCFMEFTVSKHDE-SNVBAGLBSA-N 212.293 1.407 0 40 BDAB Cn1nc(C(=O)O)cc1-c1ccccn1 19726653 LQTJXHCOODAVLD-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB COC(=O)CCC12CCC(N)(CC1)CC2 218585890 XYEVIUDNQGQLTH-UHFFFAOYSA-N 211.305 1.991 0 40 BDAB O=C(O)c1c2n(c3ccccc3c1=O)CCC2 39269406 KAARKDYWZADXGT-UHFFFAOYSA-N 229.235 1.646 0 40 BDAB COC(=O)c1cnn(-c2cc(C)ccc2C)c1N 71978705 NQABSKXTGDSJNY-UHFFFAOYSA-N 245.282 1.858 0 40 BDAB Cn1c(=O)sc2cc(NC(=O)C3CC3)ccc21 225071765 KSRJXPFVQRALLJ-UHFFFAOYSA-N 248.307 1.949 0 40 BDAB CC[C@@H]1CO[C@H](C)CN1CC(=O)N(CC)CC 44888963 UYJRIEJMJMSBQQ-VXGBXAGGSA-N 242.363 1.354 0 40 BDAB O[C@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225605720 DXCVRTDPBGBLSQ-NGJRWZKOSA-N 210.195 1.725 0 40 BDAB Cc1noc(C)c1CN1CCC[C@H](N)C1 41027896 DEKCVDNVJZWDDK-JTQLQIEISA-N 209.293 1.215 0 40 BDAB CCOC(=O)C[C@@H]1COc2cc(O)ccc21 82046668 QJFCPQCJCXZSOD-MRVPVSSYSA-N 222.240 1.821 0 40 BDAB Nc1ccn(Cc2cc(F)ccc2F)n1 43458712 UKEQFJDDBNEJLC-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB O=C(O)Cn1ncc2c1-c1ccccc1OC2 49453282 XXTHKXAGHOOVNX-UHFFFAOYSA-N 230.223 1.527 0 40 BDAB COc1ccc([C@H](N)CC(=O)O)c(OC)c1C 44216357 ZSSZTKLDNSWOOC-SECBINFHSA-N 239.271 1.487 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)NCCOCc1ccccc1 83211187 QRJLGDPOCMNOST-YPMHNXCESA-N 248.326 1.911 0 40 BDAB CCOC(=O)C1=CNc2c(C)cccc2[C@H]1N 198525210 QSWGVINRGHSDMI-LLVKDONJSA-N 232.283 1.867 0 40 BDAB Cn1ccc(NCc2ccccc2C(=O)O)n1 236098900 AAROIHXNLWRQKW-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1ccccc1F 96526052 YWGPLMYVTSKHSR-VHSXEESVSA-N 208.236 1.056 0 40 BDAB CCCNCc1cc(C(F)(F)F)nn1C 256052104 LXRJOZQTFMQUOK-UHFFFAOYSA-N 221.226 1.939 0 40 BDAB Cc1cccc(CO[C@@H]2CCOC3(CNC3)C2)n1 247874907 NOEBKWFTSHKUIS-CYBMUJFWSA-N 248.326 1.428 0 40 BDAB CC(C)(C)N[C@H]1CCN(c2ccc(N)cn2)C1 256050806 GOZDQSVYOYNNRW-NSHDSACASA-N 234.347 1.631 0 40 BDAB CCOCc1nn(C)cc1C(=O)OCC 575441612 ZNLOYLGKBSCZLW-UHFFFAOYSA-N 212.249 1.133 0 40 BDAB Cc1ccc([C@@H](O)CNC(=O)C2CCCC2)o1 49026714 GKLSZZNHUXWYTQ-NSHDSACASA-N 237.299 1.928 0 40 BDAB Cc1nc(C)c(CN[C@@H]2CCC[C@H]2O)s1 164225180 GTCHSDLYJBDQRJ-NXEZZACHSA-N 226.345 1.763 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1COCC[C@@H]1C(=O)O 71134405 TXFHSATYMSUPRM-JGVFFNPUSA-N 245.275 1.001 0 40 BDAB CC(C)(C)NCc1cn(Cc2ccncc2)nn1 90298037 QUFXVMXZOGZXIA-UHFFFAOYSA-N 245.330 1.610 0 40 BDAB Cc1ccc(NC(=O)N2CCC[C@H]2CO)nc1 96502461 KUILFZGXQFQINB-JTQLQIEISA-N 235.287 1.379 0 40 BDAB Cn1ncc2c(N3CC[C@H](CF)C3)ncnc21 882839885 DWHSXFSWUQREJU-MRVPVSSYSA-N 235.266 1.159 0 40 BDAB CCN(CC)CC(=O)Nc1ccc(CO)cc1 1596687 RVFKAINYSLXGCD-UHFFFAOYSA-N 236.315 1.459 0 40 BDAB CC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)O 5159815 GQSHCXPRESFZAS-BDAKNGLRSA-N 230.308 1.583 0 40 BDAB CC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1 5416548 QROAZVSNMPZATD-GFCCVEGCSA-N 218.256 1.460 0 40 BDAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 5725983 POESARFBVDOHKT-SWOGREBESA-N 224.256 1.764 0 40 BDAB COc1ccc(NN=O)nc1Br 5854430 QFSMHYUITRJJNG-UHFFFAOYSA-N 232.037 1.946 0 40 BDAB COc1cccc(C(=O)Nc2cc(C)nn2C)c1 13596277 LLXSDKQTNVSEIZ-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB CSc1nccn1C[C@H](O)C(F)(F)F 158523499 CBKWUYIYQNDXJE-YFKPBYRVSA-N 226.223 1.528 0 40 BDAB O=C1OCOc2ccc(Br)cc21 258839923 YAGPTBSHAACSQB-UHFFFAOYSA-N 229.029 1.956 0 40 BDAB O=C(OC[C@@H]1CCCO1)c1ccccc1O 2042065 VNDLMXQTZJPTOR-VIFPVBQESA-N 222.240 1.728 0 40 BDAB in-vitro CNC(=O)c1ccc(OCc2cc(C)on2)cc1 30979117 VJHOWNXLKILQHZ-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB Cc1cc(CN(C)Cc2cc(C)on2)no1 42132127 QSYUUFMFKKJXGV-UHFFFAOYSA-N 221.260 1.911 0 40 BDAB CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21 100072380 MOUDGOQQAUDGFJ-AKEJEFCPSA-N 203.241 1.027 0 40 BDAB CC(C)CNC(=O)c1cccc2nccn12 82299915 PADGYPGBXOZPLT-UHFFFAOYSA-N 217.272 1.720 0 40 BDAB C[C@H]1C[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]2O1 1565551859 WPVRVZQBTQUGPU-LOWVWBTDSA-N 248.326 1.583 0 40 BDAB CCOC(=O)c1cn(C2CCCC2)nn1 594657183 QJWOCMYTPRAHMV-UHFFFAOYSA-N 209.249 1.570 0 40 BDAB OC[C@@]12CCC[C@H]1CN(c1ncc(F)cn1)C2 1888843629 JCGSQYPMAHRMBS-CABZTGNLSA-N 237.278 1.215 0 40 BDAB NCc1cc2cccc3c2n(c1=O)CCC3 40165804 OQEZGPXURARDCU-UHFFFAOYSA-N 214.268 1.406 0 40 BDAB CCN(C(=O)CCN)c1ccc(F)cc1 20262447 JNRNCFBXZIXRQS-UHFFFAOYSA-N 210.252 1.527 0 40 BDAB Cc1cnc(C(=O)Nc2ccc(O)cc2)cn1 20211675 BYKBAIQFEXLPSL-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB CCc1ccc(C(=O)N2CCOCC2)o1 40510969 HKULRIVFLGLTHP-UHFFFAOYSA-N 209.245 1.314 0 40 BDAB CCNc1nc(NC(C)C)nc(N(C#N)CC)n1 346066 BMYVFEXJRSMHKX-UHFFFAOYSA-N 249.322 1.431 0 40 BDAB O=C(NCC1CC1)c1ccc(Cn2cccn2)o1 69415722 YBLSCIBURFTMPT-UHFFFAOYSA-N 245.282 1.664 0 40 BDAB C[C@]12C[C@@H](NC(=O)N1)c1ccccc1O2 1106012 WEWAKYHNJXBLCN-KCJUWKMLSA-N 204.229 1.539 0 40 BDAB COc1ccccc1CCNC(=O)NC1CC1 32843709 KWDLPMSEBZWQJN-UHFFFAOYSA-N 234.299 1.699 0 40 BDAB COCCSCC(=O)Nc1nnc(C)s1 32816029 CENXFBIMCIRKTB-UHFFFAOYSA-N 247.345 1.165 0 40 BDAB CCCCOCCOC(=O)CC(C)=O 1684772 VJGLYZFVRLLGKB-UHFFFAOYSA-N 202.250 1.325 0 40 BDAB COc1cccnc1NC(=O)c1cnn(C)c1 78720277 ZEVGAVXAALIRDU-UHFFFAOYSA-N 232.243 1.076 0 40 BDAB O=C(CCc1cscn1)OCC(=O)C1CC1 78808711 QMMDEQUXUQFQCE-UHFFFAOYSA-N 239.296 1.598 0 40 BDAB CCOC(=O)[C@@H](C)N(C)C(=O)[C@H]1CC=CCC1 79095053 QUVVQYUWOXQCJI-MNOVXSKESA-N 239.315 1.753 0 40 BDAB Cc1nn(C)c(=O)n1-c1cccc(Cl)c1 4072918 NSKQXCDMOSVJNZ-UHFFFAOYSA-N 223.663 1.533 0 40 BDAB CCN1C(=O)/C(=C\N(C)C)c2ccccc21 478641 LTOJBVIOVKSCAJ-LUAWRHEFSA-N 216.284 1.956 0 40 BDAB CS(=O)(=O)CC(=O)c1ccccc1F 52897660 OZAXUXKXKMZWPB-UHFFFAOYSA-N 216.233 1.053 0 40 BDAB in-vitro Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1N 12396895 OFHSPZPNSXNMHA-UHFFFAOYSA-N 245.282 1.829 0 40 BDAB in-vitro Nc1nc(Cl)cc2nc(Cl)cn12 8637806 CLBMVDIVLBTROJ-UHFFFAOYSA-N 203.032 1.618 0 40 BDAB CCO[C@H]1OC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]12 8653059 AUDXMGHAXRCOSO-XWIASGKRSA-N 247.250 1.325 0 40 BDAB CCC(=O)[C@]12[C@@H]3C=C[C@@H](C3)[C@@H]1C(=O)[C@H]1O[C@@H]12 100716713 AQVFGRJXNKXYLX-HCGDHCSQSA-N 218.252 1.124 0 40 BDAB Cc1noc(C(=O)Nc2ccc(O)cc2)n1 3162493 HZYSREBGGGUYDY-UHFFFAOYSA-N 219.200 1.336 0 40 BDAB OCc1c[nH]nc1-c1ccc2c(c1)OCCO2 12541294 QJWIDLSMMULEAE-UHFFFAOYSA-N 232.239 1.340 0 40 BDAB CC(C)[C@H](CO)NC(=O)OCc1ccccc1 34212752 BGHASJBQTDDGLA-LBPRGKRZSA-N 237.299 1.930 0 40 BDAB O=C(CC1OCCO1)c1ccc(F)cc1 72266044 IAVYSYRGGRVDAH-UHFFFAOYSA-N 210.204 1.771 0 40 BDAB COC(=O)C[C@@H]1CN(Cc2ccccc2)CCN1 34624262 YHEMYXIJYAOAST-CYBMUJFWSA-N 248.326 1.024 0 40 BDAB CNC[C@H](O)COc1cc(C)cc(C)c1C 26514959 ZDVILKAAKWALCM-LBPRGKRZSA-N 223.316 1.571 0 40 BDAB CSCCCNC(=S)N1CCC[C@@H](O)C1 57761653 RNGQXTWFDUILEN-SECBINFHSA-N 248.417 1.071 0 40 BDAB CC(C)c1noc([C@@H](C)N2CCC(O)CC2)n1 44584520 ZRACREDQQCDABM-SECBINFHSA-N 239.319 1.711 0 40 BDAB O=C(Cc1cccs1)NC[C@@H]1CCCNC1 44501946 WORXAXIOHYUBJZ-SNVBAGLBSA-N 238.356 1.406 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)Nc1ccn(C)n1 44871930 RXIUGUUTXXXWPE-JTQLQIEISA-N 245.282 1.826 0 40 BDAB CC(C)CS(=O)(=O)CC1CCNCC1 58258887 ALISLGDHBBTYKE-UHFFFAOYSA-N 219.350 1.057 0 40 BDAB CCOC(=O)CCC(=O)c1ccccn1 2379075 XCERJELJQXCHPA-UHFFFAOYSA-N 207.229 1.608 0 40 BDAB in-vitro Cc1cc(S[C@H]2C[C@H](C)OC2=O)nc(C)n1 48343918 BNWIZHKNCZVYKK-CBAPKCEASA-N 238.312 1.890 0 40 BDAB O=C(O)c1ccnc(Oc2cccnc2)c1 36805034 WJUFTJRKJXPASR-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB COC(=O)c1cc(OC(F)(F)F)ccc1N 59975706 OGILFWCKESKAAY-UHFFFAOYSA-N 235.161 1.954 0 40 BDAB CC(C)(C(=O)N1CC[C@@H](O)C1)c1ccccc1 61704411 ZYHNDCMXHHIVNJ-GFCCVEGCSA-N 233.311 1.557 0 40 BDAB CCCCOc1cc(=O)[nH]c(=S)[nH]1 13957379 OWSJFLGISFTSKH-UHFFFAOYSA-N 200.263 1.611 0 40 BDAB CSc1nnc(CNC(=O)OC(C)(C)C)o1 8844285 AQADMWZFBASJAI-UHFFFAOYSA-N 245.304 1.816 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)NC1CCCCCCC1 6760963 UZOXCZPEXYPXNF-MNOVXSKESA-N 239.315 1.936 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)c2ccoc2)C1 4826521 PNJBBPYLWPPKSM-QMMMGPOBSA-N 223.228 1.216 0 40 BDAB in-vitro CCCC[C@@H](CC)CNC(=O)[C@H]1CCC(=O)N1 69182538 JGRJKHHOGDFBEX-GHMZBOCLSA-N 240.347 1.598 0 40 BDAB C/C=C/C=C/C(=O)Nc1cccc(C(N)=O)c1 9313739 VMRTWRALFKHJPI-CRBCFSCISA-N 230.267 1.856 0 40 BDAB CCN(CC)C(=O)[C@H](C)Nc1cnn(CC)c1 97139911 XYKSLOXCGGPMHG-JTQLQIEISA-N 238.335 1.572 0 40 BDAB CN(C)c1cccc(C(=O)NC2CCCC2)n1 96779606 VVSNVPRGACHPCC-UHFFFAOYSA-N 233.315 1.820 0 40 BDAB CC(=O)CCCC[C@@]1(CO)CCCO1 22340997 MIDAGEZWBSJNMY-NSHDSACASA-N 200.278 1.677 0 40 BDAB C[C@@H](CN(C(=O)C1CCC1)C1CC1)C(=O)O 97231845 ZVMUPWUWWIALSW-QMMMGPOBSA-N 225.288 1.498 0 40 BDAB CCc1ccccc1CNC(=O)[C@H]1C[C@H]1C(=O)O 84199350 NYGLNWYIOPVZNO-NWDGAFQWSA-N 247.294 1.586 0 40 BDAB O=C(CC1CCCCC1)NCc1cn[nH]n1 97011338 KLJYKPPGJSFQDG-UHFFFAOYSA-N 222.292 1.391 0 40 BDAB CCNC(=O)NC(C)(C)C(=O)N[C@H](C)C(C)C 84791067 YLMKPQDGHZSSQV-SECBINFHSA-N 243.351 1.245 0 40 BDAB OCCN[C@@H]1CCc2cc3c(cc21)OCCO3 95419460 HHSOOBCAMUJCTA-LLVKDONJSA-N 235.283 1.027 0 40 BDAB CCn1c(N)nc2cc(C(=O)O)ccc21 88613607 BTCQOKLMQNPBKN-UHFFFAOYSA-N 205.217 1.337 0 40 BDAB in-vitro CC[C@H](C(=O)NCCc1ccc[nH]1)N(C)C 89353161 GRKRRJTYBGZZLB-LLVKDONJSA-N 223.320 1.014 0 40 BDAB CC(=O)Nc1nonc1-c1nc2ccccc2[nH]1 408722385 SXZFYSSVKCMFSW-UHFFFAOYSA-N 243.226 1.571 0 40 BDAB COC(=O)c1nc2c(C)cccn2c1C 66345993 IEPSDNUMQKZYND-UHFFFAOYSA-N 204.229 1.738 0 40 BDAB Cc1cc(Cl)ccc1-n1cc(CO)nn1 52220948 WENJPMPTCBDANA-UHFFFAOYSA-N 223.663 1.721 0 40 BDAB CNc1ncc2c(n1)CN(CC(C)C)C2=O 72260047 YXYKGIGMPQAGML-UHFFFAOYSA-N 220.276 1.130 0 40 BDAB O=C(O)c1cccc(-c2cnc3n2CCS3)n1 75809080 UMUXVPVJHXEVPU-UHFFFAOYSA-N 247.279 1.749 0 40 BDAB COC(=O)[C@H]1CC[C@@]2(C1)SCCC[S@@]2=O 217905696 OKWMDXTUNBPVJQ-FLBPPNCPSA-N 248.369 1.541 0 40 BDAB COCC(=O)N1CCCc2cc(C)ccc21 32904906 PMXHYINJXIIQJQ-UHFFFAOYSA-N 219.284 1.921 0 40 BDAB CN(Cc1ccccc1)C[C@@H]1CCN(CCO)C1 79414110 KKOKQVSWLPQLLK-HNNXBMFYSA-N 248.370 1.433 0 40 BDAB C[C@@H]([C@H](N)c1ccc(Cl)cc1)S(C)(=O)=O 75418380 PLCMMWZDOGFYIG-XVKPBYJWSA-N 247.747 1.773 0 40 BDAB CC(=O)N1CCC(c2ccc(N(C)C)cn2)CC1 72381427 KTKBUBHKBKTBEV-UHFFFAOYSA-N 247.342 1.874 0 40 BDAB CC(=O)c1cccc(N[C@@H](C)C(N)=O)c1 44871593 CPNQBAUMTZDZGZ-ZETCQYMHSA-N 206.245 1.175 0 40 BDAB O=C(O[C@@H]1CCCNC1)c1cc(Cl)ccn1 42768343 QVMUDDOMTOHULU-SECBINFHSA-N 240.690 1.644 0 40 BDAB CC(C)OCC1(C(N)=S)CCOCC1 85390598 UXVAHHLSORIFJJ-UHFFFAOYSA-N 217.334 1.494 0 40 BDAB O=C(O)c1ccc(C(=O)c2ccco2)o1 85394426 WYISRITZDZBZAI-UHFFFAOYSA-N 206.153 1.802 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)c1ccccn1 83793259 FSLSDBOSZUACAT-JTQLQIEISA-N 231.255 1.524 0 40 BDAB NCc1ccc(N2CCOCC2=O)c(Cl)c1 199775310 SZDJGJPFMSLZBQ-UHFFFAOYSA-N 240.690 1.162 0 40 BDAB CNCc1cc(N)ccc1OC(F)F 85397004 MAAYMHCRQCIIBJ-UHFFFAOYSA-N 202.204 1.590 0 40 BDAB CSCC[C@@H](NCc1cccnc1)C(=O)O 41689691 NRKDTPYWLGRXHQ-SNVBAGLBSA-N 240.328 1.378 0 40 BDAB COC[C@@H](C)NCCOc1ccccc1 44295870 UUJXKEPPQVLAMQ-LLVKDONJSA-N 209.289 1.690 0 40 BDAB COCC(=O)NCCSCc1ccco1 222724496 QMOXKINBEUULTN-UHFFFAOYSA-N 229.301 1.275 0 40 BDAB CCOc1ccc(-c2cc(CN)n[nH]2)cc1 41142251 CSQGWRLJGRIVBZ-UHFFFAOYSA-N 217.272 1.934 0 40 BDAB CCc1ccc(-c2nc(CC(=O)NC)no2)o1 96469511 RFENEYPFUCMUCA-UHFFFAOYSA-N 235.243 1.181 0 40 BDAB CCOCCO[C@H]1CCN(C(C)C)C1 95432641 VGXUVWCVIWGRQH-NSHDSACASA-N 201.310 1.522 0 40 BDAB CCOc1cccc([C@@H]2CNC[C@@H]2CO)c1 98089107 NCURIUZGZLBULX-YPMHNXCESA-N 221.300 1.381 0 40 BDAB C[C@H](O)[C@@H]1CCN(CC2(O)CCCCC2)C1 95993815 YUTBNTZMHMSKGP-NWDGAFQWSA-N 227.348 1.384 0 40 BDAB COC[C@H]1CN(CC2CC2)Cc2nccn2C1 96059103 HPWHLITYYQDICC-LBPRGKRZSA-N 235.331 1.371 0 40 BDAB O=C1N=CN=C2C=C(Br)C=C12 91693036 STKAXUAFTMVNAX-UHFFFAOYSA-N 211.018 1.215 0 40 BDAB CN(CC(N)=O)Cc1ccc(F)c2cccnc12 51827591 MBZTZUJQQMPKKW-UHFFFAOYSA-N 247.273 1.291 0 40 BDAB CCn1cc(CNCc2c(C)cnn2CC)cn1 256049899 BXLXRKAMQRGMIV-UHFFFAOYSA-N 247.346 1.718 0 40 BDAB CNC(=O)[C@@]1(C)CCCN(c2cc(C)ncn2)C1 257290756 QEEUWTWTAVYQKJ-ZDUSSCGKSA-N 248.330 1.138 0 40 BDAB C[C@](O)(c1ncccc1N)C(F)(F)F 256054669 XGMNFLIJSTUUTM-ZETCQYMHSA-N 206.167 1.434 0 40 BDAB CC(=O)NCCC(=O)N(C)C1CCC(C)CC1 73067505 FRHNONAYLQSQOR-UHFFFAOYSA-N 240.347 1.550 0 40 BDAB O=c1cc(CN2CCCCC2)[nH]cc1O 97673683 HQVXGKKTYNXGKB-UHFFFAOYSA-N 208.261 1.066 0 40 BDAB CCCn1cc(-c2n[nH]cc2CO)cn1 575410692 AGEPNASOAQDHPE-UHFFFAOYSA-N 206.249 1.176 0 40 BDAB CN(C)C[C@H](O)CNC[C@@H]1CCCC(C)(C)C1 95973158 IAMGDXXNAFVQHI-CHWSQXEVSA-N 242.407 1.715 0 40 BDAB CC(C)(C)c1cc(N[C@@H]2COC[C@H]2O)on1 952852844 YIJIGPRWZPQKNM-HTQZYQBOSA-N 226.276 1.144 0 40 BDAB O[C@]12CCN(Cc3ccccc3)C[C@@H]1C2 101514145 YGOKBUFLKQDCDE-STQMWFEESA-N 203.285 1.643 0 40 BDAB O=C(NCCn1ccnc1)OCc1ccccc1 306242509 SUOHWPYUNFKZLQ-UHFFFAOYSA-N 245.282 1.810 0 40 BDAB COCCCNC(=S)NC1CCCC1 2766625 RKOXXEPRYVWAGU-UHFFFAOYSA-N 216.350 1.430 0 40 BDAB O=C(O)/C=C\c1ccc(/C=C/C(=O)O)cc1 4972290 AAFXQFIGKBLKMC-CGXWXWIYSA-N 218.208 1.882 0 40 BDAB O=C(Nc1nc[nH]n1)c1c(F)cccc1F 6925694 WWANWCILSOQMJI-UHFFFAOYSA-N 224.170 1.335 0 40 BDAB NCc1ccc(COC[C@@H]2CCCO2)cc1 19386192 SWRQMNNRVSFTEL-ZDUSSCGKSA-N 221.300 1.841 0 40 BDAB Cc1cc(CNC(=O)[C@@H](C)Cn2cccn2)on1 19120381 BQNXMVLJAZSFIG-VIFPVBQESA-N 248.286 1.132 0 40 BDAB C[C@@H]1NCC=CC[C@H]1C(=O)N1CCCCC1 19462288 BPVZHDDIKNHAQP-NWDGAFQWSA-N 222.332 1.553 0 40 BDAB Cc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1 8371547 BQTVAKNAOWIXQL-POHAHGRESA-N 229.239 1.097 0 40 BDAB CC(C)CNCCSc1nccn1C 6550631 VXKBRHJKRLEUGK-UHFFFAOYSA-N 213.350 1.758 0 40 BDAB Cc1ccc(CNCC(=O)NC(C)C)s1 35136093 NASOJUSEUOCIJT-UHFFFAOYSA-N 226.345 1.671 0 40 BDAB Cc1cscc1C(=O)NC[C@H](O)C(C)C 95429599 OSOVNQVXHTVRDO-JTQLQIEISA-N 227.329 1.803 0 40 BDAB COCCCNc1nccc(Cl)n1 1565504914 IHAURWXGVQXWGG-UHFFFAOYSA-N 201.657 1.578 0 40 BDAB O=C(O)c1ccn(Cc2cccc(F)c2)n1 11920503 IBWVAPRZNIGOLM-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB COC(=O)N(C)CC(=O)NC1CCC(C)CC1 40089906 PCMAPNLPNSPVBD-UHFFFAOYSA-N 242.319 1.380 0 40 BDAB Cc1nn(CC2CCOCC2)c(C)c1C(=O)O 52173437 ZJKUHOBGOIBGPW-UHFFFAOYSA-N 238.287 1.625 0 40 BDAB Cc1cc(C(=O)n2nc(C)cc2C)[nH]n1 39342 WWTFEUHLMJUTAN-UHFFFAOYSA-N 204.233 1.220 0 40 BDAB Cc1cc(S(N)(=O)=O)c(Cl)cc1Cl 91231 WBEVHKJVBJYFLT-UHFFFAOYSA-N 240.111 1.949 0 40 BDAB CCOc1cc(CNC(=O)[C@H]2C[C@H]2C)ccn1 76280727 QTTTYFVQJUTBKZ-KOLCDFICSA-N 234.299 1.753 0 40 BDAB Cc1cn([C@H]2CCCCO2)c(=O)nc1NO 1699709 OEXWTUNIEKOPOP-MRVPVSSYSA-N 225.248 1.052 0 40 BDAB Nc1ncnc(N)c1NC(=O)c1cccc(F)c1 1749403 HKBRECJHGZYVLI-UHFFFAOYSA-N 247.233 1.032 0 40 BDAB NC(=O)C[C@@H]1CCCCN1C(=O)CC1CCC1 79828050 HEKBOZCNIYVHNV-NSHDSACASA-N 238.331 1.433 0 40 BDAB OC[C@H]1[C@H]2C=C[C@H]3C2C2[C@H]1C=C[C@H]2[C@@H]3CO 101037340 KKIBXPXHVBXFMN-BWIIJZCESA-N 218.296 1.067 0 40 BDAB COc1ccccc1[C@@H]1CNC[C@@H]1C(=O)O 56958476 RXEAROWKSOELNY-UWVGGRQHSA-N 221.256 1.083 0 40 BDAB Cc1ccc([C@H]2[C@@H](C(=O)O)CC(=O)N2C)cc1 57352846 VQOXTWONLMBUSN-JQWIXIFHSA-N 233.267 1.599 0 40 BDAB CCc1nc(-c2ccc(C(=O)O)cc2)n[nH]1 61811258 NXOMGTCNHIOPIH-UHFFFAOYSA-N 217.228 1.732 0 40 BDAB in-vitro CC[C@H](C)CC[C@H](O)[C@@H]1C[C@@H](CO)OC1=O 28536473 KWEIJKWXQKCOKC-NAKRPEOUSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro CCOC(=O)c1ccn(-c2ccccc2N)n1 35452566 FPLKXBVURHUCAM-UHFFFAOYSA-N 231.255 1.631 0 40 BDAB in-vitro C[C@@H](C1CC1)N(C)C(=O)N[C@H]1C[C@H]2CC[C@H]1O2 110681736 GWSLMKCAQVDGLH-ZDDJMSTPSA-N 238.331 1.746 0 40 BDAB CCOC(=O)[C@H](N)c1ccc(Cl)cc1 24528517 RBJBLESPMGILOU-SECBINFHSA-N 213.664 1.903 0 40 BDAB biogenic CC(C)c1noc(CN2CCSCC2)n1 44950625 LDICPKNIAQEQNH-UHFFFAOYSA-N 227.333 1.742 0 40 BDAB O=C1O[C@@H](C(=O)O)Cc2cc(Cl)ccc21 11612451 DVIYHAUVAWYWJW-MRVPVSSYSA-N 226.615 1.506 0 40 BDAB CCOCCN1CCC(CN(C)C)CC1 69562194 RWVPRNBFOSEQIZ-UHFFFAOYSA-N 214.353 1.297 0 40 BDAB NC(=O)CN1CCC[C@@H]1c1ccc(Cl)cc1 12945566 CHOUZIIPFHLWKS-LLVKDONJSA-N 238.718 1.962 0 40 BDAB Nc1cc2ncccc2nc1Br 48623205 NBNQVKRXPHKTRW-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB CNCCN(C)C(=O)c1ccnc(Cl)c1 69803047 SLAZRKZOUIKCBS-UHFFFAOYSA-N 227.695 1.026 0 40 BDAB CCOCCN1CCCC[C@@H]1[C@@H](C)O 69875939 LGYDDIZMOMOBJE-GHMZBOCLSA-N 201.310 1.258 0 40 BDAB COCCN(CC(C)C)C(=O)c1cnccn1 65553015 SUFKIHTZDBLMNB-UHFFFAOYSA-N 237.303 1.221 0 40 BDAB COc1cc2c(cc1CCC(=O)O)OCCO2 6677897 HVAJNPNNLMFLOI-UHFFFAOYSA-N 238.239 1.484 0 40 BDAB Cc1ccc(C)c(Nc2nc(=O)c(C)n[nH]2)c1 8997545 XKUMQMWLALPPEE-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB CCOc1ccccc1CN1CCNC(=O)C1 7017395 VVJWIMBFWMDVOD-UHFFFAOYSA-N 234.299 1.017 0 40 BDAB CC(=O)NC[C@@H](c1ccc(F)cc1)N(C)C 80404879 UWIVHRKKYHOUDG-LBPRGKRZSA-N 224.279 1.565 0 40 BDAB c1nc(-n2cnnc2)c2c3c(sc2n1)CCC3 8150731 ZMPHCUQVZAHWFF-UHFFFAOYSA-N 243.295 1.761 0 40 BDAB C[C@@H]1C[C@@H](N2CCC[C@@H]2Cn2cccn2)C(=O)O1 70018433 HXAJJVMUWJJXTO-IJLUTSLNSA-N 249.314 1.052 0 40 BDAB CCC[C@H]1NC(=N)NC(C)=C1C(=O)OCC 408729203 BIIBDDVJNAFMHB-MRVPVSSYSA-N 225.292 1.120 0 40 BDAB Cn1cccc1CN1CCCSCC1 97113615 SUDPEAHHJZXUGD-UHFFFAOYSA-N 210.346 1.964 0 40 BDAB FC(F)(F)CN1CCN[C@H]2CCCC[C@H]21 114883839 HMXUITWZJXSEBR-DTWKUNHWSA-N 222.254 1.765 0 40 BDAB CNC[C@H]1CCCN1Cc1ccccc1 22910246 GSXQCTVTYCDGDP-CYBMUJFWSA-N 204.317 1.870 0 40 BDAB CCOC(=O)NCCC(=O)OC[C@H]1C[C@H]1C 84794416 WZYPBDGDYUEEQW-RKDXNWHRSA-N 229.276 1.322 0 40 BDAB C[C@H](C[C@H](O)c1ccco1)NCc1ncc[nH]1 95448846 XUHKVBLMBKXSIK-ZJUUUORDSA-N 235.287 1.605 0 40 BDAB CCN(CC)c1ccc(/C=C2/NC(=O)NC2=O)o1 39127370 JVQRNHPLFLBSJO-VQHVLOKHSA-N 249.270 1.306 0 40 BDAB Nc1cc(C(=O)N2CCCC2)ccc1F 32011930 NONOETQILPRNBN-UHFFFAOYSA-N 208.236 1.644 0 40 BDAB CNc1cc(C)c([C@@H]2CCCN2C=O)cn1 72219027 FDQFYMWZRDKOLC-NSHDSACASA-N 219.288 1.725 0 40 BDAB COC(=O)C[C@@H]1CC[C@@]2(C)OC(=O)C[C@@]12C 217634767 ZJUDFWZZVCJZJC-KPXOXKRLSA-N 226.272 1.671 0 40 BDAB C[C@@H](N)CCN1CCN(Cc2ccccc2)CC1 37608817 HDAJSXZPZQWEHC-CQSZACIVSA-N 247.386 1.542 0 40 BDAB CCCC[C@H](N)C(=O)N[C@H](C)c1cccnc1 37619446 XMVAHBOQEJEPLZ-PWSUYJOCSA-N 235.331 1.776 0 40 BDAB in-vitro O=C(N[C@H]1C(=O)Nc2ccccc21)C1CC1 32772611 AYAOXNJJKOPLQX-SNVBAGLBSA-N 216.240 1.206 0 40 BDAB CCc1ccc([C@]2(CC)NC(=O)NC2=O)cc1 37223618 STGWOVLLRLUPTI-ZDUSSCGKSA-N 232.283 1.694 0 40 BDAB in-vitro O=C(O)[C@@H]1CC(=O)N(C2CC2)[C@@H]1c1ccccc1 40162861 DFDYQFDORBLAGV-DGCLKSJQSA-N 245.278 1.823 0 40 BDAB CN[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439180 DHWKWHZLDWGYGD-NSHDSACASA-N 247.346 1.239 0 40 BDAB CC(C)C(=O)Nc1ccc(N(C)C)c(N)c1 226262603 APZHFJBHVWQHMN-UHFFFAOYSA-N 221.304 1.929 0 40 BDAB CCOC(=O)C[C@H]1CCO[C@H]1OCC 85397181 MHAPELXMSNWURG-PSASIEDQSA-N 202.250 1.339 0 40 BDAB O=C(N1CCCC1)C(F)(F)Br 85397086 REUXQDXFOXFINE-UHFFFAOYSA-N 228.036 1.597 0 40 BDAB O=C(O)c1ccc2c(c1)CC[C@H](C(=O)O)N2 40539585 CCZFVMBBVJAIGF-SECBINFHSA-N 221.212 1.196 0 40 BDAB CC(=O)N/C(=C/c1ccc(F)cc1F)C(=O)O 83260113 MHJWKVCDAUVXOM-ONNFQVAWSA-N 241.193 1.526 0 40 BDAB O=C(O)c1ccnc(OCC2CCC2)c1 47476129 PNRNHXQTVFHWTC-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB Brc1cnn2c1COCC2 95764167 VUYWLEYGTFTTMN-UHFFFAOYSA-N 203.039 1.176 0 40 BDAB CC[C@H](OC(=O)c1ccccc1)C(N)=S 95098282 SPSDGSQPHJQCGI-VIFPVBQESA-N 223.297 1.908 0 40 BDAB CCS(=O)(=O)N1C[C@@H](C)CCC[C@@H]1C 98013619 GJZMUTRFHAZJSI-UWVGGRQHSA-N 219.350 1.847 0 40 BDAB Cc1cc(N2CCNCC2)nc(C2CC2)n1 96516917 CNKKOMXDIPIXEA-UHFFFAOYSA-N 218.304 1.072 0 40 BDAB Cc1noc(C)c1CCN(C)CCCN 96523781 YTADEFQNANUMJL-UHFFFAOYSA-N 211.309 1.115 0 40 BDAB O=C(c1ccno1)N1CCC2(CCCN2)CC1 96049363 VVZHATIRWBXXCQ-UHFFFAOYSA-N 235.287 1.033 0 40 BDAB C=CC(=O)N1CCSc2ncccc21 90734554 SEAKDOUGITUNDF-UHFFFAOYSA-N 206.270 1.706 0 40 BDAB Cc1ccncc1N(C)C[C@@H]1CCCNC1 242718334 XKARMLZKWZCLIT-GFCCVEGCSA-N 219.332 1.826 0 40 BDAB CC1(C)CC(CN2CCn3c(O)nnc3C2)C1 528448029 HGGBMQNHEUVTDV-UHFFFAOYSA-N 236.319 1.236 0 40 BDAB Cc1ccncc1N(C)C[C@H]1CCCN1 242400332 AUPAGPRASRBFRG-LLVKDONJSA-N 205.305 1.578 0 40 BDAB Cc1ccc(S(=O)(=O)/C=C\C(=O)O)cc1 5443338 MXTRJSXCQMVPSG-SREVYHEPSA-N 226.253 1.367 0 40 BDAB CC(C)[C@H](C)NCCC1CS(=O)(=O)C1 389316612 QLLSDZDPGYRGKH-VIFPVBQESA-N 219.350 1.055 0 40 BDAB CCCC(=O)N1CC(S(=O)(=O)CC(C)C)C1 96380051 CDCWEQDQYRYLMC-UHFFFAOYSA-N 247.360 1.068 0 40 BDAB CN(C)[C@@H]1CCC[C@H]1Oc1cnccn1 143959945 LTJZFRTUCJVUAC-NXEZZACHSA-N 207.277 1.338 0 40 BDAB CN[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 953032349 XMTRPEYIALXYDZ-JGPRNRPPSA-N 240.347 1.851 0 40 BDAB C[C@@H](Nc1cnccn1)[C@H]1CCCNC1 50163984 JWPLLEZZORFMOM-ZJUUUORDSA-N 206.293 1.277 0 40 BDAB OC[C@@H]1CSC[C@@H](c2ccccc2)N1 68575699 UWFUIBSJCDOJPV-MNOVXSKESA-N 209.314 1.425 0 40 BDAB in-vitro COC(=O)[C@@H]1CC(F)(F)CC[C@H]1C(=O)O 953033959 SDPFVSZBQQPYAG-PHDIDXHHSA-N 222.187 1.296 0 40 BDAB NC(=O)NCc1cc(F)cc(Br)c1 77637747 UIQUPEJZGHKPLM-UHFFFAOYSA-N 247.067 1.757 0 40 BDAB Cc1nc(N2CCC[C@H]2CO)sc1C 83533186 XTICELAPRGOYRN-VIFPVBQESA-N 212.318 1.721 0 40 BDAB CN[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 86396748 RCDRFLDIOBQXPQ-DTWKUNHWSA-N 214.309 1.652 0 40 BDAB COc1cncc(N2CCC[C@H](C)C2)n1 1889070243 GULRQMOHOPGDGT-VIFPVBQESA-N 207.277 1.722 0 40 BDAB Nc1c(Br)ccc(F)c1O 142905572 BNKUTEVEGGKSAS-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB COCCCNC(=O)Cc1ccc(OC)cc1 5511676 PCKJRUJPGMUAIT-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB Cc1cc(C)nc(N(C)Cc2cnn(C)c2)n1 29386602 GICANNXSULCNDF-UHFFFAOYSA-N 231.303 1.463 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)C(C)C 12064974 LEOUPCYXLSKYJE-UHFFFAOYSA-N 209.293 1.343 0 40 BDAB N#Cc1ccnc(S(=O)(=O)c2ccccc2)c1 260044820 CGWHOVHJXHIOJY-UHFFFAOYSA-N 244.275 1.786 0 40 BDAB CC(=O)CC(=O)OCCOc1ccccc1 39189158 OWKVONYXJNKQRG-UHFFFAOYSA-N 222.240 1.588 0 40 BDAB O=C(NCCOc1ccc2c(c1)OCO2)C1CC1 22480448 XCUHYYLLIGBWMA-UHFFFAOYSA-N 249.266 1.320 0 40 BDAB CNC(=O)NC(=O)CCN(C)C1CCCCC1 40057007 JFFKUCZETSRCDN-UHFFFAOYSA-N 241.335 1.097 0 40 BDAB Cc1nnc(NC(=O)NCc2ccco2)s1 40526549 DYHNIRJFGQTOPP-UHFFFAOYSA-N 238.272 1.761 0 40 BDAB CCCC(=O)Nc1nnc2ccccn12 31804843 YMXAEBNJPKMLMA-UHFFFAOYSA-N 204.233 1.468 0 40 BDAB Cc1ccc(-n2cnnn2)c(Br)c1 345087 IJJKMRHRDNBCOE-UHFFFAOYSA-N 239.076 1.733 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@@H]1C(=O)O 11890691 XDXPQZCLBZNWBV-LLVKDONJSA-N 233.267 1.684 0 40 BDAB CN1C(=S)S[C@@](C)(NO)C1(C)C 333360 UNGTUOMZLSDRFN-SSDOTTSWSA-N 206.336 1.424 0 40 BDAB COc1ccc(C[C@](C)(CN)C(=O)O)cc1 11979520 YWDSVGRVBRXTSD-GFCCVEGCSA-N 223.272 1.287 0 40 BDAB CCn1nc(C)c2ncnc(NC(C)C)c21 57280046 WGYTXNMSROIYTK-UHFFFAOYSA-N 219.292 1.975 0 40 BDAB CCn1cnnc1CNC(=O)[C@H]1CC=CCC1 47020973 KZSXYWZSQOBICA-JTQLQIEISA-N 234.303 1.271 0 40 BDAB C[C@H](NCCC(=O)O)c1ccc(F)cc1 34937625 BOSOXMFEYDGDJF-QMMMGPOBSA-N 211.236 1.951 0 40 BDAB C[C@@]1(CCc2ccccc2)NC(=O)NC1=O 1652263 ABQYGDKEPFRUBO-LBPRGKRZSA-N 218.256 1.217 0 40 BDAB in-vitro CSCC[C@H](NC(=O)c1ccco1)C(=O)O 1782156 UXLDCMMGQUCRHU-ZETCQYMHSA-N 243.284 1.216 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccc(F)cc1 57954772 YAFCYESBJWJEMX-KOLCDFICSA-N 237.230 1.430 0 40 BDAB COC(=O)Nc1ccc(C(=O)O)c(C)c1 44750103 FCJPYOSRYADVGB-UHFFFAOYSA-N 209.201 1.872 0 40 BDAB CCO[C@@H](C)C(=O)NCc1ccncc1 58160977 SLCAEOBRFUBFAJ-VIFPVBQESA-N 208.261 1.123 0 40 BDAB Cn1nc2c(c1O)[C@H](c1ccc(F)cc1)CN2 110757770 NYAHUYXZYDJOKE-VIFPVBQESA-N 233.246 1.822 0 40 BDAB Cc1cc(NC(=O)NCc2cc[nH]n2)no1 48231172 IANPHVHDPKVTDO-UHFFFAOYSA-N 221.220 1.028 0 40 BDAB CC[C@H](C)C(=O)NCc1cn(C)nc1C 28218943 GJYSDNZTCWPSCD-QMMMGPOBSA-N 209.293 1.391 0 40 BDAB Cc1cccc2cc(CNCCCO)c(=O)[nH]c12 2597376 RWJQWUKYGSZDRM-UHFFFAOYSA-N 246.310 1.309 0 40 BDAB Cc1ccccc1CNC(=O)NC1CC1 12874114 NSDWUAJDUUUPTN-UHFFFAOYSA-N 204.273 1.957 0 40 BDAB COc1nc2n(c(=O)c1C(C)C)CCS2 9419259 RDONQPSEENNJGV-UHFFFAOYSA-N 226.301 1.481 0 40 BDAB CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccccc1 62702270 KOJUKIMBWIXZFY-NEPJUHHUSA-N 249.266 1.060 0 40 BDAB CCOC(=O)C[S@@](=O)c1ccc(C)cc1 39076490 HMJPGZAQKXEQCN-HNNXBMFYSA-N 226.297 1.666 0 40 BDAB O=C(Nc1cccc2nonc12)c1ccccn1 9420823 CHUOLVMRYDGHHZ-UHFFFAOYSA-N 240.222 1.870 0 40 BDAB NC1CCN(C(=O)c2cc(F)ccc2F)CC1 19433463 RYHJVXBQHPJEGO-UHFFFAOYSA-N 240.253 1.528 0 40 BDAB COCCN1CCCCC[C@H]1c1noc(C)n1 96000391 DVINHOABPRFODW-NSHDSACASA-N 239.319 1.942 0 40 BDAB Cc1cc(OCC(=O)Nc2nccs2)no1 8395730 MQRKGYXALWALMY-UHFFFAOYSA-N 239.256 1.457 0 40 BDAB CC(=O)c1c[nH]c(C(=O)N[C@@H](C)C2CC2)c1 9835460 HNCKVHAGJKOZKD-ZETCQYMHSA-N 220.272 1.746 0 40 BDAB Cc1cc2c(c(=O)[nH]1)O[C@@H]([C@H](O)CC(C)C)O2 31161387 OWGDONWQBHBJKL-PELKAZGASA-N 239.271 1.188 0 40 BDAB biogenic,in-vitro Cc1ccc(C)c(C(=O)N2CCC(O)CC2)c1 32732149 FOECOQHNFDBMDI-UHFFFAOYSA-N 233.311 1.900 0 40 BDAB Cc1c([C@H](C)[C@H](C)O)cc(O)c(C(=O)O)c1O 35455057 UHEOCPAMGZSLMB-VDTYLAMSSA-N 240.255 1.589 0 40 BDAB biogenic,in-vitro CCOC(=O)c1cc(N)cnc1OCC 39084129 TZEXUTQSDJTATA-UHFFFAOYSA-N 210.233 1.239 0 40 BDAB O=C(O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1 38478126 VJEBXHBTKLPUQG-UHFFFAOYSA-N 222.175 1.003 0 40 BDAB O=S(=O)(C[C@H]1CCCCN1)c1ccccc1 34507189 NTPRADMDCMTGRQ-LLVKDONJSA-N 239.340 1.602 0 40 BDAB CCN(Cc1nonc1C)C(=O)c1cccnc1 32611107 BWAIVEBZYVHXFC-UHFFFAOYSA-N 246.270 1.435 0 40 BDAB Cn1ccnc(N2Cc3ccccc3C2)c1=O 172757401 ATYWUPXYJWOGFT-UHFFFAOYSA-N 227.267 1.301 0 40 BDAB C[C@@H]1CCCCN1c1ncc(C(=O)O)cn1 8730930 MZFVBWUHQAEDRF-MRVPVSSYSA-N 221.260 1.554 0 40 BDAB Brc1ccc(C2OCCO2)cn1 72194636 YBLATTOSKRETAY-UHFFFAOYSA-N 230.061 1.890 0 40 BDAB Cc1cc(N)cc(I)n1 222818052 YPJHKQSVQNTMEW-UHFFFAOYSA-N 234.040 1.577 0 40 BDAB O=C(NCC(F)(F)F)[C@H]1CCCCCN1 82737779 AIURGJHWXGAAQE-SSDOTTSWSA-N 224.226 1.197 0 40 BDAB COCC(=O)NCCOc1cc(C)ccc1C 224044840 KCWCDVROHZLYJZ-UHFFFAOYSA-N 237.299 1.445 0 40 BDAB CC[C@H](C)N1CCS(=O)(=O)C[C@H](C)C1 192849436 VOHPYRXRTUQANO-ZJUUUORDSA-N 219.350 1.151 0 40 BDAB CCc1ccc(C[C@@H](OC)C(=O)O)cc1 220302042 SAKDNCANEHHFGN-LLVKDONJSA-N 208.257 1.891 0 40 BDAB O=C(O)c1ccncc1-c1cccnc1 47214433 JYECPEARLWSJOH-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CN(C(=O)[C@@H](N)C(=O)C(C)(C)C)c1ccccc1 85345243 HEUYXSJBIOKPLS-NSHDSACASA-N 248.326 1.592 0 40 BDAB O=C(O)c1nnc2cc(F)c(F)cc2c1O 225744097 SEGSDFFFMCXYPJ-UHFFFAOYSA-N 226.138 1.312 0 40 BDAB CC(C)OCCS(=O)(=O)NC(C)(C)C1CC1 96451055 AYMICSDFFCQKLO-UHFFFAOYSA-N 249.376 1.519 0 40 BDAB C[C@H]1CN(c2ccc(F)cn2)C[C@@H](C)O1 266057095 YGHOZSGPXRZTKJ-DTORHVGOSA-N 210.252 1.834 0 40 BDAB C[C@H]1CCc2nnc(N3CCC(N)CC3)cc2C1 96530197 RBYXHGVRHUGPGW-JTQLQIEISA-N 246.358 1.529 0 40 BDAB Cc1ccc2c(c1)[C@@H](NCCOCCO)[C@H](C)C2 97233851 VSJIXJMPRNSRRS-DOMZBBRYSA-N 249.354 1.827 0 40 BDAB O=C(O)c1cn(Cc2ccc(F)cc2F)cn1 236477942 OVUJWGMKHMQHQD-UHFFFAOYSA-N 238.193 1.908 0 40 BDAB CC[C@H]([C@@H](N)c1ccc(C)cc1)S(C)(=O)=O 96524886 UMDNLKUZIWUFBZ-NEPJUHHUSA-N 241.356 1.818 0 40 BDAB NC(=O)C1(NCc2ccncc2)CCCCCC1 96102457 MFDSORVKPKUAHF-UHFFFAOYSA-N 247.342 1.750 0 40 BDAB O=c1c(Cl)nccn1Cc1ccccc1 96516327 JGUCRVOUVGCZSR-UHFFFAOYSA-N 220.659 1.945 0 40 BDAB O=c1ccc(Br)cn1C1CC1 95709714 KBOWYXFBNDBZTM-UHFFFAOYSA-N 214.062 1.946 0 40 BDAB COC(=O)[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 261087314 SZDVQRAEJGHKSV-QMMMGPOBSA-N 243.303 1.662 0 40 BDAB CC(=O)OCC(=O)c1ccc2c(c1)CCO2 382673339 GJCOEBJGAYYTDJ-UHFFFAOYSA-N 220.224 1.367 0 40 BDAB CN1CC[C@@H](Oc2ccc(C#N)cn2)C1 379859840 LNLKVPVDTXSGAY-SNVBAGLBSA-N 203.245 1.036 0 40 BDAB CCOC(=O)N[C@@H]1CCCN(C(=O)CC)C1 48466105 VXRILGUYYVOXBK-SECBINFHSA-N 228.292 1.134 0 40 BDAB N[C@]12C[C@H]1CCN(Cc1ccccc1)C2 83284260 XOWCDVZSWMNBHV-OLZOCXBDSA-N 202.301 1.610 0 40 BDAB COC(=O)CC1CCN(C2CCOCC2)CC1 20220495 CGBWTCPQCJMNRJ-UHFFFAOYSA-N 241.331 1.441 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351962 BABKZHVRTFWOCI-UUFBCVLASA-N 237.299 1.099 0 40 BDAB COC(=O)[C@@H]1CC(=O)c2cc(F)ccc2O1 11692389 WEEDYQYJCQNIPJ-JTQLQIEISA-N 224.187 1.333 0 40 BDAB in-vitro Cc1nnc2s/c(=C\c3ccccc3)c(=O)n12 12668776 BGDWUPWTVLDCFY-YFHOEESVSA-N 243.291 1.007 0 40 BDAB COc1ccc(-c2nn3cnnc3s2)cc1N 15423907 VWPHMMBDFHKAHG-UHFFFAOYSA-N 247.283 1.444 0 40 BDAB Cc1cnc(C(=O)NCC(F)(F)F)cn1 42236864 KRGIZTRSXYCRKA-UHFFFAOYSA-N 219.166 1.077 0 40 BDAB CCc1noc(CN2CCC[C@H](C)C2)n1 40489560 MHAPVEYEOHPJRA-VIFPVBQESA-N 209.293 1.864 0 40 BDAB c1cnn(CCN2CCO[C@@H]3CCCC[C@@H]32)c1 70694066 OWIXGMCLWKGGCH-QWHCGFSZSA-N 235.331 1.527 0 40 BDAB COc1ccc([C@H]2CC(=O)Nc3[nH]ncc32)cc1 15082804 DSVSLVDQCXZABI-SNVBAGLBSA-N 243.266 1.892 0 40 BDAB C[C@H](c1nc(C2CC2)no1)N1CC[C@H](O)C1 74313767 FYBTZBLDQRPEQC-APPZFPTMSA-N 223.276 1.075 0 40 BDAB C[C@@H](c1nc(C2CC2)no1)N1CC[C@H](O)C1 74313766 FYBTZBLDQRPEQC-CBAPKCEASA-N 223.276 1.075 0 40 BDAB CC[C@@H](Sc1nncn1C(C)C)C(=O)OC 40477435 PMAFJIJQQNGPGW-MRVPVSSYSA-N 243.332 1.903 0 40 BDAB COc1ccc(-c2cc(C(N)=O)on2)cc1 266264 ZOUFKTYWRMXNIO-UHFFFAOYSA-N 218.212 1.449 0 40 BDAB C[C@@H]1C(=O)O[C@]2(C)CC(C)(C)NC(=S)N12 53169 VKMXVOKRYFRRQV-LHLIQPBNSA-N 228.317 1.007 0 40 BDAB CC(C)N(CC(=O)O)Cc1ccccc1 11863452 DKWTVEPNLYYYHR-UHFFFAOYSA-N 207.273 1.982 0 40 BDAB COc1cc(Cl)c(C)cc1NC(=O)CN 11957249 VKIJEKYZWOPAKJ-UHFFFAOYSA-N 228.679 1.554 0 40 BDAB CC(=O)Oc1c(C)cc(C(=O)CO)cc1C 1718648 GCRCMGLSGQCXHU-UHFFFAOYSA-N 222.240 1.404 0 40 BDAB O=C(NCCc1c[nH]cn1)c1ccccc1F 6448526 XCDLWYOFYASNRJ-UHFFFAOYSA-N 233.246 1.521 0 40 BDAB CCONC(=O)[C@H]1C[C@H]1c1ccccc1F 58477013 MTQHHQCOKDUHSI-UWVGGRQHSA-N 223.247 1.997 0 40 BDAB OCCn1nc(-c2ccccc2)cc1O 100870690 YAFWYZVVBBSTFK-UHFFFAOYSA-N 204.229 1.248 0 40 BDAB Fc1cccc(F)c1CO[C@@H]1CCNC1 42782986 MYNOXVGYHVAUIP-MRVPVSSYSA-N 213.227 1.843 0 40 BDAB in-vitro Cc1ccc(N2C(=O)[C@H]3C[C@H]3C2=O)cc1 12410132 GHJAABSDIINUQX-AOOOYVTPSA-N 201.225 1.504 0 40 BDAB O=C(NC1CC1)c1c[nH]nc1-c1ccccc1 12544287 FEAKTYUODBGSJK-UHFFFAOYSA-N 227.267 1.969 0 40 BDAB CCCCNC[C@@H](O)COc1ccccc1 2075033 JCLZQRQJFXFGGK-GFCCVEGCSA-N 223.316 1.816 0 40 BDAB CC[C@H](C)c1ccccc1OC[C@H](O)CN 2454832 DNRVVNWLPSBPDV-WDEREUQCSA-N 223.316 1.899 0 40 BDAB O=C(O)[C@H]1CCN(c2ccc(Cl)nn2)C1 62133213 HKXHYSBPHDDVIJ-LURJTMIESA-N 227.651 1.041 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccccc1F 12890275 CNDVTBCXIIMCET-ZETCQYMHSA-N 212.224 1.328 0 40 BDAB CCOCCCNC(=O)c1ccnn1CC 27938692 SOEJLUASEKZHGD-UHFFFAOYSA-N 225.292 1.059 0 40 BDAB Cc1cc(N)c2c(c1)N(C)C(=O)[C@H](C)O2 62524194 NSRHTFUUTREXMB-ZETCQYMHSA-N 206.245 1.321 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1 12926436 UROGJIVPUXSIOC-NSHDSACASA-N 219.284 1.856 0 40 BDAB C[C@@H](N)c1ccc(N2CCOC2=O)cc1 38343285 NOQQJKCCOAPYQL-MRVPVSSYSA-N 206.245 1.663 0 40 BDAB in-vitro CC1=C(C)[N+](=O)[C@]2(O)CCCC[C@@]2(C)N1O 13133384 UFRVCKXTIFWVNH-MNOVXSKESA-N 227.284 1.743 0 40 BDAB CCCCCC(=O)Nc1nnn(CC)n1 6308536 PLUKZPONMLBZLG-UHFFFAOYSA-N 211.269 1.212 0 40 BDAB O=C1CSC(Nc2ccccc2)=NN1 26569997 FKEFVMZSSSBLBX-UHFFFAOYSA-N 207.258 1.233 0 40 BDAB O=c1[nH]nc(S)n2nc(-c3ccccc3)cc12 5484087 WBMGUNBWCGKJGD-UHFFFAOYSA-N 244.279 1.373 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)o1 6729617 HFSFJJRTXRDTHM-UWVGGRQHSA-N 223.272 1.885 0 40 BDAB Cc1cc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)on1 71282201 CRAKSNUNNNVEJS-HTQZYQBOSA-N 238.243 1.278 0 40 BDAB Cc1ccc(CN2C(=O)CC[C@H]2C(=O)O)o1 62701932 XBWTYUFUHAXXJS-VIFPVBQESA-N 223.228 1.164 0 40 BDAB CCCCSc1nc(N)nc2[nH]cnc12 17298976 ZSUJPFRBJSHGDC-UHFFFAOYSA-N 223.305 1.827 0 40 BDAB Cc1cc(C(=O)NC2CCN(C)CC2)c(C)o1 16603184 DDCMJKDCZTZUHM-UHFFFAOYSA-N 236.315 1.720 0 40 BDAB C[C@@H]1C[C@H](N2CCC[C@@H]2Cn2cccn2)C(=O)O1 70018427 HXAJJVMUWJJXTO-UTUOFQBUSA-N 249.314 1.052 0 40 BDAB O=C1NC2(CCCCC2)C(=O)N1Cc1ccno1 8325481 BGBYHFBNGPKKIO-UHFFFAOYSA-N 249.270 1.429 0 40 BDAB O=C1NC(=O)[C@@]2(CCc3cc(Cl)ccc32)N1 82163918 SJSKAURFWDHHOB-NSHDSACASA-N 236.658 1.321 0 40 BDAB CO[C@H](C)C(=O)N[C@H](C)COCC(C)C 84544392 RQHZLGYRPFZUOD-NXEZZACHSA-N 217.309 1.199 0 40 BDAB Cc1cc(C(=O)NC[C@@H](C)N2CCCC2)on1 42505042 DRJOIVZHDBSQAN-SNVBAGLBSA-N 237.303 1.197 0 40 BDAB Cc1cc(N2CCOC[C@H]2C2CC2)ncn1 95939887 IYRHVHHXSYVRFB-NSHDSACASA-N 219.288 1.400 0 40 BDAB CCC[C@@H](C(=O)N[C@H]1CCOC1)C(C)C 95978273 WNGQOOBVCWGZKO-WDEREUQCSA-N 213.321 1.964 0 40 BDAB Cc1nnnn1Cc1ncc(-c2ccccc2)o1 95965624 FHAYSZYJVAJCIB-UHFFFAOYSA-N 241.254 1.685 0 40 BDAB CCCCc1noc([C@H](C)n2occc2=O)n1 89954883 UPZQCGDMAYKTEH-QMMMGPOBSA-N 237.259 1.776 0 40 BDAB CN(C(=O)c1cc(N)n(C)n1)C1CCCCC1 62198595 ANPMHCJWANNASW-UHFFFAOYSA-N 236.319 1.407 0 40 BDAB O=c1ccc2cc3c(c(O)c2o1)OC=CC3 1565910 JTVCHHJMCONHTC-UHFFFAOYSA-N 216.192 1.947 0 40 BDAB biogenic CC(C)CC(=O)Nc1nnc2n1CCS2 8600495 ONMIHAIKNBLEMB-UHFFFAOYSA-N 226.305 1.368 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)NC1CCCC1)C(=O)O 6357781 KKOORKMAXSGAOU-PSASIEDQSA-N 242.319 1.728 0 40 BDAB biogenic CN(Cc1ccccc1Cl)S(C)(=O)=O 32811040 RBVDQJHUKADQEP-UHFFFAOYSA-N 233.720 1.731 0 40 BDAB Cc1ccc(/C=C(/CC(=O)O)C(=O)O)cc1 72220959 NSEUWOIYENDQGS-POHAHGRESA-N 220.224 1.938 0 40 BDAB Cc1nccc([C@H]2CCN(C(=O)C3CCC3)C2)n1 72187529 HSKMQSKXTCSWIP-LBPRGKRZSA-N 245.326 1.901 0 40 BDAB COC(=O)c1nc(Nc2ccccc2)oc1N 34929294 QNFJPSOCXNVULY-UHFFFAOYSA-N 233.227 1.787 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)CC1CCNCC1 71186784 BGPALDULXGNAOL-JTQLQIEISA-N 228.336 1.045 0 40 BDAB CCn1cc(I)c(N)n1 72339439 PHFGHIKAFVDOJM-UHFFFAOYSA-N 237.044 1.090 0 40 BDAB CC(C)CS(=O)(=O)c1cccc(C=O)c1 72209817 ULDJXIWHPIPXIB-UHFFFAOYSA-N 226.297 1.929 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cc(N)cc(N)c2)C1 40292457 XZGPCDGUOOMEOP-SECBINFHSA-N 233.315 1.723 0 40 BDAB c1ccc(CCOC2CC3(CNC3)C2)cc1 96509106 PLOCDUPBTQHMEP-UHFFFAOYSA-N 217.312 1.998 0 40 BDAB Cc1ncnc(N2CC[C@@H](C(=O)O)C2)c1C 96516863 XSFPXGSMBYYGKG-SECBINFHSA-N 221.260 1.004 0 40 BDAB C[Si](C)(C)c1cc(F)nc(C(=O)O)c1F 196018568 CZMGWQBYVGSNNT-UHFFFAOYSA-N 231.274 1.603 0 40 BDAB CC(C)(C)OC(=O)NCc1cncc(N)c1 96032622 MFSWCXMTZUWPPN-UHFFFAOYSA-N 223.276 1.689 0 40 BDAB COC[C@]12COC[C@H]1CN(Cc1ccccn1)C2 96108624 VBTRSPQNOCHCLK-TZMCWYRMSA-N 248.326 1.176 0 40 BDAB C[C@@H](CNS(C)(=O)=O)c1ccc(F)cc1F 98013704 RBGFJRHLUYSCOT-ZETCQYMHSA-N 249.282 1.618 0 40 BDAB O=C1C[C@H](c2nc(-c3cccs3)no2)CN1 96530786 GYOOWTFIQOGADJ-LURJTMIESA-N 235.268 1.402 0 40 BDAB CCCN1C(=O)[C@@]2(CCNC2)Cc2ccccc21 96157383 UTASCLKGZRQECC-HNNXBMFYSA-N 244.338 1.965 0 40 BDAB NC(=O)C(=S)Nc1cccc(C(F)(F)F)c1 98175476 DCPYSZHMXXOSEA-UHFFFAOYSA-N 248.229 1.930 0 40 BDAB FC(F)(F)c1cc(O[C@@H]2CCNC2)ncn1 98213943 DBWYKTDGFGKBKK-ZCFIWIBFSA-N 233.193 1.236 0 40 BDAB CO[C@H]1CN(Cc2cccnc2)[C@@H]2CCCO[C@H]12 96057411 XZONIONNWKQLQW-RDBSUJKOSA-N 248.326 1.460 0 40 BDAB CCc1noc(-c2cc([C@@H]3CCCNC3)n[nH]2)n1 96516113 LUEYNLPTAFLMIE-MRVPVSSYSA-N 247.302 1.489 0 40 BDAB O=C(OCc1ccccc1)N1CC[C@H]2NCC[C@@H]21 91304338 NRDFHLJYVIKWTL-OLZOCXBDSA-N 246.310 1.759 0 40 BDAB O=C(O)[C@H]1CCN(c2nc3cccnc3s2)C1 96515984 KKMNCFLHUMUUGK-ZETCQYMHSA-N 249.295 1.602 0 40 BDAB CCn1ncc(NCc2cnn(C)c2)c1C 256053831 TVMISHROIHFWEV-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CCOC(=O)C(=O)c1cc(F)c(OC)cc1F 258388094 WMPGNHAVMUOEHW-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB CO[C@@H]1CN[C@@H](c2nc(O)c3ccccc3n2)C1 253536369 OYFVHHHKDBXZHN-GZMMTYOYSA-N 245.282 1.385 0 40 BDAB CC(=O)N1CCN(c2cccc(C)n2)CC1 265051055 PXPMZIGWLRJOMC-UHFFFAOYSA-N 219.288 1.059 0 40 BDAB Cc1ccccc1OC[C@@]1(O)CCCNC1 383823050 JITLWQBDAPCYTB-CYBMUJFWSA-N 221.300 1.488 0 40 BDAB CO[C@H]1CCOC2(C1)CN(Cc1ccco1)C2 585105383 VRCOIFKANVKCJQ-NSHDSACASA-N 237.299 1.659 0 40 BDAB Cc1cc(NCC2(F)CC2)c(=O)n(C)c1 902256934 WIJQESVDYNSHKO-UHFFFAOYSA-N 210.252 1.608 0 40 BDAB CN[C@@H]1CCCN(C(=O)c2cccc(C)c2)C1 53202496 FWDWZBZMROSCBJ-CYBMUJFWSA-N 232.327 1.819 0 40 BDAB C[C@@H](C(=O)NC1CCCCC1)N1CCOCC1 57569190 NHCZVWAQPJEYBA-NSHDSACASA-N 240.347 1.156 0 40 BDAB COc1ccc(N)c(N)c1Br 699076821 SWVKPTVSEUJITH-UHFFFAOYSA-N 217.066 1.622 0 40 BDAB CO[C@H](C)c1nc(C)c(C(=O)O)s1 72312206 MRPRAILKWZVBOV-RXMQYKEDSA-N 201.247 1.857 0 40 BDAB in-vitro CC[C@@H](N)C(=O)Nc1ccc(C)cc1O 95956855 VJFXBJZDKRYRJF-MRVPVSSYSA-N 208.261 1.376 0 40 BDAB COc1ccc(OC)c(N2CCNC2=O)c1 116944656 CQXSEAHZRBTNEH-UHFFFAOYSA-N 222.244 1.233 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2C[C@@]21CN 259985811 IXLXDWNTNJMBQK-JOYOIKCWSA-N 226.320 1.735 0 40 BDAB CCOC(=O)/C=C1\Oc2ccccc2[C@@]1(C)O 5722615 SBRZYYWEKHKJJN-BIRHUZIMSA-N 234.251 1.734 0 40 BDAB CC(=O)Nc1ccccc1OC[C@@H](C)O 5723004 MTKWFKYMRLGRPC-MRVPVSSYSA-N 209.245 1.405 0 40 BDAB Cc1nccc([C@]2(C)CCCN(CCO)C2)n1 205678347 JIWNTMGVMMBXDD-CYBMUJFWSA-N 235.331 1.131 0 40 BDAB CC(C)N1CC[C@@H](c2ccnc3nccn23)C1 205697231 MZFAZCPNRNEPSO-LLVKDONJSA-N 230.315 1.927 0 40 BDAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@H](O)[C@H]1C(=O)O 253476451 QNHUKXZHEMSPPA-PLOCTZMBSA-N 240.299 1.341 0 40 BDAB biogenic,in-vitro O=C(c1ccc2ccccc2c1)N1CCNCC1 20281169 AVNWRHYYFFLLRK-UHFFFAOYSA-N 240.306 1.885 0 40 BDAB in-vitro COc1ccc(CCN)c(Cl)c1OC 33605521 YTKGUKHQYUHYTQ-UHFFFAOYSA-N 215.680 1.858 0 40 BDAB in-vitro O=C(O)[C@@H]1NCCc2ccc(Cl)cc21 40448844 MEPQXNVPPYNTHZ-SECBINFHSA-N 211.648 1.611 0 40 BDAB in-vitro CC1(CO)CN(c2ccncc2C(F)(F)F)C1 865855437 ACFAYFXASAQMDF-UHFFFAOYSA-N 246.232 1.919 0 40 BDAB Cc1ccc2oc(=N)c(C(N)=O)cc2c1 4592703 KUALMEXVCZTXCR-UHFFFAOYSA-N 202.213 1.320 0 40 BDAB CC(=O)c1cccc(NC(=O)N2CCOCC2)c1 32414 GFGGXIIHWJXKMZ-UHFFFAOYSA-N 248.282 1.753 0 40 BDAB CCOC(=O)Cn1nnc(-c2ccc(C)cc2)n1 40708 CNVZSGWRYPAORK-UHFFFAOYSA-N 246.270 1.212 0 40 BDAB COc1ccccc1C1(C(=O)O)CCOCC1 20429455 KHVYTMKXKQRQFG-UHFFFAOYSA-N 236.267 1.828 0 40 BDAB in-vitro COc1cccc(NC(=O)c2cc[n+](C)cc2)c1 364617 AYOIRPZUTYTDPO-UHFFFAOYSA-O 243.286 1.772 0 40 BDAB NC[C@H](Cc1ccccc1Cl)C(=O)O 11979173 LMSWMSASXMJXKK-QMMMGPOBSA-N 213.664 1.542 0 40 BDAB in-vitro Nc1cc(=O)n(-c2ccccc2)nc1Cl 1566888 BDOCEPSNUBOONQ-UHFFFAOYSA-N 221.647 1.468 0 40 BDAB CCCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 1697459 SHCKCMTWLHAGJR-DTIDVZRVSA-N 237.299 1.339 0 40 BDAB CC[C@@H]1S[C@H](c2ccccc2)C(=O)NC1=O 1751599 RWFAFWXXVXKKJR-VHSXEESVSA-N 235.308 1.896 0 40 BDAB CCOCC(=O)Nc1ccccc1C(=O)O 2057617 XKVKVJDQIUCNMA-UHFFFAOYSA-N 223.228 1.360 0 40 BDAB CC(=O)N(CCCN(C)C)Cc1ccccn1 2302100 IJQXLNPDUCIPIV-UHFFFAOYSA-N 235.331 1.382 0 40 BDAB COC(=O)CCCP(=O)(OC)OC 2507496 JJHDDMXTDDIZAS-UHFFFAOYSA-N 210.166 1.426 0 40 BDAB O=C1CCC[C@@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 2556369 JYIJIIVLEOETIQ-YIYPIFLZSA-N 248.370 1.872 0 40 BDAB biogenic,in-vitro O=C(O)[C@H]1CCCN(C(=O)c2ccccn2)C1 21952680 JYSSUXMJWSBYLQ-VIFPVBQESA-N 234.255 1.018 0 40 BDAB C[C@@H]1CNCCN1CCOc1ccc(F)cc1 54371904 RHADZQRHLVBUMA-LLVKDONJSA-N 238.306 1.498 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)C(C)(C)C 41975024 OVNBGAHZCQBPPN-SNVBAGLBSA-N 212.337 1.633 0 40 BDAB CCO[C@@]12CO[C@]3(C)[C@@H]1CC[C@]3(C)C2=O 100983519 NXGNKWFQMYUJNF-GMNPVEAJSA-N 210.273 1.550 0 40 BDAB Cc1ccccc1[C@H](N)CN1CCOCC1 23071432 RPJPQRYASAVQHY-CYBMUJFWSA-N 220.316 1.327 0 40 BDAB in-vitro CC[C@@H]1CN(C(=O)CCc2cccnc2)CCO1 47668052 HDCDPERMHAXQEU-CYBMUJFWSA-N 248.326 1.652 0 40 BDAB O=C(O)c1csc(NC(=O)c2ccco2)n1 20332320 DPVGIWWONZLHFU-UHFFFAOYSA-N 238.224 1.687 0 40 BDAB CN(C)c1cccc(CN2CCNCC2)c1 52860964 NMNKNEKUVUSFEK-UHFFFAOYSA-N 219.332 1.158 0 40 BDAB C[C@@H](C(=O)O)c1c(F)cc(N)cc1F 50888598 XYFLWKUWRHZDGD-SCSAIBSYSA-N 201.172 1.735 0 40 BDAB NC(=O)NCc1ccc(F)c(Cl)c1 53155817 KKBGTNUZMWDBCW-UHFFFAOYSA-N 202.616 1.647 0 40 BDAB O=C(O)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1CCCN12 109274875 LMMIQQXNABPYTE-LMLFDSFASA-N 209.289 1.724 0 40 BDAB COc1cc(CNC(=O)CC(F)(F)F)ccn1 44614137 NQWIZIIZWYIIEZ-UHFFFAOYSA-N 248.204 1.659 0 40 BDAB COC(=O)C(=O)CC(=O)c1cc2ccccc2o1 100746198 VNUSTDVJOALGND-UHFFFAOYSA-N 246.218 1.748 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1F 498050466 AAMHQTXYKDSEDA-BQBZGAKWSA-N 205.229 1.248 0 40 BDAB O=C(NC1CCSCC1)c1ccc[nH]c1=O 58420897 PDMZAPQFKRHNBJ-UHFFFAOYSA-N 238.312 1.000 0 40 BDAB CN1CCC(N(C)CC2(N)CCCCC2)CC1 20073340 LUKDPKBGGGZOAX-UHFFFAOYSA-N 239.407 1.674 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)Cc1cccs1 45523660 CLWXULGBUUSLIM-VHSXEESVSA-N 239.340 1.926 0 40 BDAB CCOC(=O)Cn1cnc2ccsc2c1=O 36961441 QTGZKIKECKVYKU-UHFFFAOYSA-N 238.268 1.021 0 40 BDAB O=C(NC[C@@H](O)C1CCCCC1)C1CCC1 69495780 REHVJJUBGUWMOD-GFCCVEGCSA-N 225.332 1.844 0 40 BDAB Cc1ccc(NC(=O)c2cn[nH]n2)cc1F 48889168 RAUMSTMUQJAXGH-UHFFFAOYSA-N 220.207 1.505 0 40 BDAB COc1ccc(F)c(CN2CCC(N)CC2)c1 38539916 HDASMGOLBWXRIQ-UHFFFAOYSA-N 238.306 1.757 0 40 BDAB O=C(NC1CC1)c1ccc2c(c1)CCO2 70250796 ALTPSICFKBVMSR-UHFFFAOYSA-N 203.241 1.514 0 40 BDAB C[C@@H](c1ccccc1)[C@@H]1N[C@H](C(=O)O)CS1 3913332 XTLKRSWKWLNJDS-INTQDDNPSA-N 237.324 1.906 0 40 BDAB Fc1cccc(-n2cnnc2[C@@H]2CCCN2)c1 82546388 QWNJEZHCKRJUOV-NSHDSACASA-N 232.262 1.831 0 40 BDAB CCc1ccc(C2=NO[C@H](C(=O)O)C2)cc1 20594062 SPIGEIOBNWUCBH-NSHDSACASA-N 219.240 1.827 0 40 BDAB CCOCC(=O)Nc1cccnc1Cl 6464149 UJTYJWOFRYHANW-UHFFFAOYSA-N 214.652 1.710 0 40 BDAB CC(C)=CCN1CCC[C@H]1C(=O)N(C)C 65622604 OQMHJQMPEFEYPB-NSHDSACASA-N 210.321 1.505 0 40 BDAB CC(C)C(=O)c1ccc2c(c1N)OCCO2 4629067 MEQBDPDOAXFGKK-UHFFFAOYSA-N 221.256 1.879 0 40 BDAB CN(C)CCCN1CC[C@H](O)[C@H]2CCCC[C@@H]21 4751436 JHEIOFIBTVJIHC-IHRRRGAJSA-N 240.391 1.564 0 40 BDAB C[C@@H](CS(C)(=O)=O)N(C)C/C=C/Cl 70016626 RDFNDIFLHIFLQW-ZJELKQJVSA-N 225.741 1.104 0 40 BDAB OC[C@H]1CCN(c2nccc3occc23)C[C@H]1O 72130786 LUVWFPMCSQXNHL-MWLCHTKSSA-N 248.282 1.007 0 40 BDAB C[C@@H]1CCCN(C(=O)C[C@@H]2CCCO2)[C@H]1CN 87237490 XSKJHARKBMIJML-WOPDTQHZSA-N 240.347 1.141 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CC(O)C2)C1(C)C 95412730 VMMWCHGSOHGKLR-MNOVXSKESA-N 223.316 1.428 0 40 BDAB COCCNC(=O)C(C)(C)CCC(C)=O 95432331 DXECRWMOUDPNBU-UHFFFAOYSA-N 215.293 1.144 0 40 BDAB COc1ccccc1[C@H](N)C(C)(C)CO 95659202 GIACLYWVELRCBE-NSHDSACASA-N 209.289 1.714 0 40 BDAB COCCCn1cc(-n2cccc2)cn1 95939545 DWPYZLMGWGJQHF-UHFFFAOYSA-N 205.261 1.710 0 40 BDAB CCOC(=O)Cc1sc(S)nc1C 34290741 KXYFIGWXAKGWMU-UHFFFAOYSA-N 217.315 1.846 0 40 BDAB CC[C@H](CO)NCc1cnc(NC(C)C)nc1 62717608 ASLWCEZKHYEHDK-LLVKDONJSA-N 238.335 1.157 0 40 BDAB CC(C)N(C)C[C@H]1CCCCN1CC(=O)O 79419748 LROBTZBEXLWQHA-LLVKDONJSA-N 228.336 1.266 0 40 BDAB CC[C@](C)(Nc1ccccc1)[C@@H](CN)CO 72210370 MNVSZBWXJWTAFU-AAEUAGOBSA-N 222.332 1.834 0 40 BDAB CC[C@@H](N)c1cnc(N2CCN(C)CC2)cc1C 72223610 VYWCIOIEERXUSL-CYBMUJFWSA-N 248.374 1.552 0 40 BDAB CCc1nc(CN[C@@H](C)[C@@H]2C[C@H]2C2CC2)n[nH]1 527712435 FSZXCASUGKRSQP-LSJOCFKGSA-N 234.347 1.891 0 40 BDAB Cc1cc(C)nc(N2CCC[C@@](C)(C(N)=O)C2)n1 72382100 ZVISBSPWENYYSM-CYBMUJFWSA-N 248.330 1.185 0 40 BDAB CCOC(=O)[C@@H](CN)[C@H](C(C)C)N(CC)CC 72210497 GBNKWVMMVXFDQT-RYUDHWBXSA-N 244.379 1.491 0 40 BDAB COC(=O)c1ccc(-n2cnnc2)cc1Cl 70461758 NRAYJVXBTXWPPC-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB CNC(=O)c1ccc2nc(C)sc2c1 33775227 ZEJKZOAMYKJKMU-UHFFFAOYSA-N 206.270 1.964 0 40 BDAB CC(=O)[C@H](C)NC(=O)OCc1ccccc1 72206838 AXDXPDSBSVDTCF-VIFPVBQESA-N 221.256 1.890 0 40 BDAB Cc1nc2n[nH]nc2c(C)c1Br 71255533 FLSDVTBWNPFHKP-UHFFFAOYSA-N 227.065 1.732 0 40 BDAB COc1ccc(C[C@@H]2CNCCOC2)cc1 71522999 ZWUJANFENHKFNM-GFCCVEGCSA-N 221.300 1.474 0 40 BDAB CC(C)N(CCO)C[C@H]1CCCN(C)C1 79406064 IAWBPFTVCDODPO-LBPRGKRZSA-N 214.353 1.031 0 40 BDAB COC(=O)c1ccc(-c2cccnc2)[nH]c1=O 49474228 PIERPGIGRWVWEQ-UHFFFAOYSA-N 230.223 1.224 0 40 BDAB CCCc1nc(N2CCCC2)ncc1C(=O)O 43558158 DFQPXRWGYAEZCQ-UHFFFAOYSA-N 235.287 1.728 0 40 BDAB CC(C)(O)Cn1nnc(-c2cccs2)n1 193403413 FXLXKTIMSUEVGR-UHFFFAOYSA-N 224.289 1.173 0 40 BDAB COc1ccc(-c2nnc(C(=O)O)s2)cc1 83336189 LLCDSMYLCXALNA-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB CCOC(=O)c1ccc(NCCCO)c(N)c1 42783953 XLOOPYLYMGWWHP-UHFFFAOYSA-N 238.287 1.240 0 40 BDAB COCc1n[nH]c(-c2ccccc2N)n1 40175765 FZFGPMXYEBEEQG-UHFFFAOYSA-N 204.233 1.200 0 40 BDAB Cc1cc(C(=O)O)n(C2CCOCC2)n1 82374520 XIIASWIZJSTFQH-UHFFFAOYSA-N 210.233 1.241 0 40 BDAB CCCn1cccc1CN1CCOCC1 225309546 CLIHHXDDCCAOCQ-UHFFFAOYSA-N 208.305 1.730 0 40 BDAB C[C@H](CO)CNC(=O)OCc1ccccc1 84895796 KODDZNUTPRANEE-JTQLQIEISA-N 223.272 1.541 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@@H]1CCC[C@H](OC)C1 225438950 WZNAKGVANRYJSW-AXFHLTTASA-N 244.335 1.014 0 40 BDAB CC(=O)NC[C@@H](Cc1ccccc1)C(=O)O 35086478 DGPUYIJHZUKPRB-LLVKDONJSA-N 221.256 1.066 0 40 BDAB COc1ncnc2c1CCN(CC1CC1)CC2 96058748 SEYDYSAFMLWWCE-UHFFFAOYSA-N 233.315 1.296 0 40 BDAB CCN(CC)c1nc2ncccc2c(=O)[nH]1 238228546 DSMYLZIXNUHXTE-UHFFFAOYSA-N 218.260 1.164 0 40 BDAB CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NO 142816757 VHKCSSWTIDGQIS-NSHDSACASA-N 237.299 1.918 0 40 BDAB COC(=O)Cc1cn(C2CCCC2)nn1 96527958 BPHATOSUDIDCIB-UHFFFAOYSA-N 209.249 1.109 0 40 BDAB COCOc1ccc(Br)cn1 91366361 FIJXQBUMQGSMKD-UHFFFAOYSA-N 218.050 1.827 0 40 BDAB COc1cccc([C@H](C)n2cc(C(=O)O)nn2)c1 96510199 WIGGRJIDSFMKKP-QMMMGPOBSA-N 247.254 1.594 0 40 BDAB CC(C)N1CC[C@H](S[C@H]2CCO[C@H]2C)C1=O 245316842 KUPPAURVHJWCIB-DCAQKATOSA-N 243.372 1.906 0 40 BDAB Cc1ccc(OCn2ccc(C(=O)O)n2)cn1 256052279 MQWDDFKOOHNWKS-UHFFFAOYSA-N 233.227 1.321 0 40 BDAB O=S(=O)(C[C@@H]1CCCOC1)c1cccnc1 1559468888 JQFDKQWBGCVSJV-SNVBAGLBSA-N 241.312 1.282 0 40 BDAB CC[C@@H](CCO)NC(=O)[C@H]1COc2ccccc21 84733341 CUBQXGAFDQIJPZ-JQWIXIFHSA-N 249.310 1.440 0 40 BDAB CCN(CC)CCSc1nccn(C)c1=O 89968995 UKEHMTIYXAXHRJ-UHFFFAOYSA-N 241.360 1.214 0 40 BDAB COC(=O)[C@H]1COc2ccc(OC)cc2C1 90513701 WERLGODIYDNVKK-SECBINFHSA-N 222.240 1.419 0 40 BDAB in-vitro CCC(=O)N1CC[C@@H](Nc2nc(C)ns2)C1 89941622 BLRTXTZIEXJOCV-MRVPVSSYSA-N 240.332 1.269 0 40 BDAB CC(C)(NC(=O)c1ccsc1)C(=O)O 40909407 WYDXFKKDNMODPG-UHFFFAOYSA-N 213.258 1.341 0 40 BDAB C[C@@H](NCc1noc(C2CC2)n1)[C@H]1CCOC1 97096457 UZLLZSAGLDWAPH-SCZZXKLOSA-N 237.303 1.462 0 40 BDAB Cn1ccnc1-c1cnc(C2CCNCC2)cn1 257300253 RTQGYOMNWSEXPS-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB Cc1nnc(NC(=O)C(F)(F)F)s1 5669862 FTSRBUYSTNETDX-UHFFFAOYSA-N 211.168 1.347 0 40 BDAB C[C@H](O)c1nc2ncc(Br)cc2[nH]1 13212459 FZDJGAPRDIWTCF-BYPYZUCNSA-N 242.076 1.774 0 40 BDAB COc1ccc([C@H](NN)C(F)(F)F)cc1 161780577 BQIJKWMVIYZUOL-QMMMGPOBSA-N 220.194 1.762 0 40 BDAB FC(F)(F)c1nnc(N2CCOCC2)s1 2247683 VQGLHOCUWFIBBC-UHFFFAOYSA-N 239.222 1.394 0 40 BDAB Fc1ccccc1NCCN1CCOCC1 20052501 XTUKLPCGSNKBGD-UHFFFAOYSA-N 224.279 1.570 0 40 BDAB COc1ccc(C(C)=O)c2c1OCCO2 173263 LIISVGFUOAKAKX-UHFFFAOYSA-N 208.213 1.669 0 40 BDAB Cc1noc(-c2cccc(OCC(=N)NO)c2)n1 504239100 VECJVYRRGNUGCM-UHFFFAOYSA-N 248.242 1.380 0 40 BDAB c1nc(N2C[C@@H]3CCC[C@H]3C2)c2cn[nH]c2n1 96462074 SLSKIIZHWDSCQA-IUCAKERBSA-N 229.287 1.589 0 40 BDAB COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1 189953 POYLPTDTELHZFX-ZETCQYMHSA-N 225.219 1.117 0 40 BDAB COCCn1c(CO)nc2ccccc21 1763558 QDNRODQMXXUFAH-UHFFFAOYSA-N 206.245 1.175 0 40 BDAB biogenic CCC(=O)Nc1ccc(O)cc1C(=O)O 4675592 KQQLXSQRTWKOFE-UHFFFAOYSA-N 209.201 1.439 0 40 BDAB COCc1ccc(NC(=O)/C(C)=C\C(=O)O)cc1 4745127 XOUUHBUTSPLKIH-CLFYSBASSA-N 249.266 1.802 0 40 BDAB CC(C)(C)C(=O)Nc1ccc(F)c(C(N)=O)c1 33065125 RPVKPLKWZJSXBU-UHFFFAOYSA-N 238.262 1.909 0 40 BDAB Fc1ccc2ncnc(-n3ccnc3)c2c1 41475654 FOXFBUFYBTWZDO-UHFFFAOYSA-N 214.203 1.955 0 40 BDAB O=C(O)c1ccc(OCC[n+]2cc[nH]c2)cc1 8378834 XQGZSYKGWHUSDH-UHFFFAOYSA-O 233.247 1.079 0 40 BDAB in-man CCc1noc([C@H](C)N2CCO[C@H](C)C2)n1 42652051 CRSUBHZPSSOGFB-BDAKNGLRSA-N 225.292 1.414 0 40 BDAB Cc1ccc(C2=NN[C@H](C(=O)O)C2)cc1 1398624 HOZQRLDSYOOAJM-JTQLQIEISA-N 204.229 1.146 0 40 BDAB CN(C)[C@@H](C(N)=O)c1ccc(Cl)cc1 58493625 GYBFOLJEKJQGCI-SECBINFHSA-N 212.680 1.428 0 40 BDAB CC(=O)[C@@H]1CC(C(=O)O)=NN1c1ccccc1 47844107 ABTIPMDRAIMXRS-NSHDSACASA-N 232.239 1.295 0 40 BDAB in-vitro CO[C@H](Cc1cccc(C)c1C)C(=O)O 225024111 KMKCENVQSWUHSA-LLVKDONJSA-N 208.257 1.946 0 40 BDAB O=C(O)[C@H]1CCCN(Cc2ccncc2)C1 1503185 XYGYEAXXIYGCGG-NSHDSACASA-N 220.272 1.378 0 40 BDAB COC(=O)[C@]12CC[C@@](C)([C@H](O)C1)C2(C)C 100749082 AHPQOPKHAHUIPN-ZHAHWJHGSA-N 212.289 1.737 0 40 BDAB CC(C)OCCCNc1ccc2nncn2n1 27793458 KQCLQHQGJSMOPE-UHFFFAOYSA-N 235.291 1.351 0 40 BDAB COc1ccccc1CNC[C@H](O)C(F)(F)F 36383215 PMOYUUSJCIXDLX-JTQLQIEISA-N 249.232 1.708 0 40 BDAB OCC1CCN(Cc2nnsc2Cl)CC1 36302737 LLOLVKDBAGWTCQ-UHFFFAOYSA-N 247.751 1.396 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccc(C)c(F)c1 12889682 TXFJLBPHZJVOOC-QMMMGPOBSA-N 238.262 1.597 0 40 BDAB c1ccc(Sc2ccc3nnnn3n2)cc1 2539025 RILMRQUAERLOOR-UHFFFAOYSA-N 229.268 1.671 0 40 BDAB C[C@@H](C(N)=O)N(C)CCOc1cccc(F)c1 48580326 BZVXMQHTSIUPFW-VIFPVBQESA-N 240.278 1.010 0 40 BDAB CCS(=O)(=O)Nc1cccc(F)c1 6048792 HXBRYVRVSGIYMF-UHFFFAOYSA-N 203.238 1.587 0 40 BDAB CC(=O)N[C@@H](C(=O)Nc1ccncc1)C(C)C 39976501 SWIILQJYAMKMDU-LLVKDONJSA-N 235.287 1.181 0 40 BDAB CC(=O)NC(=N)Nc1nc2ccccc2o1 18206737 WEDDKMNLCLNTSJ-UHFFFAOYSA-N 218.216 1.311 0 40 BDAB O=C(c1c(F)cccc1Cl)N1CCNCC1 19267897 MMVJFVUMQOZFQB-UHFFFAOYSA-N 242.681 1.525 0 40 BDAB in-vitro O=C(O)[C@H]1CC[C@@H](C(=O)Nc2ccccn2)C1 71405197 ABPQPZVEEIOCGY-BDAKNGLRSA-N 234.255 1.521 0 40 BDAB CCN(CC)Cc1nc(C2(N)CCCC2)no1 38342368 XKUBBJOWPFWROY-UHFFFAOYSA-N 238.335 1.639 0 40 BDAB in-vitro COCCOc1ccc(Cl)c(C(=O)O)n1 19965787 XKSKBOMICRYVJQ-UHFFFAOYSA-N 231.635 1.458 0 40 BDAB in-vitro CCOC(=O)C1(CNC(=O)NC(C)C)CCC1 71921043 KYTRIRCJRMFWQI-UHFFFAOYSA-N 242.319 1.427 0 40 BDAB CCC(CC)NC(=O)c1ccc(C)[nH]c1=O 71940891 GRGNICSEUZIOFV-UHFFFAOYSA-N 222.288 1.602 0 40 BDAB NC(=O)CSCc1c[nH]c2ccccc12 9667363 TYDRIHJMIRHMGS-UHFFFAOYSA-N 220.297 1.886 0 40 BDAB COC(=O)[C@@](C)(N)c1ccc(OC)cc1 95098746 BMPGDZRQOZUPKE-NSHDSACASA-N 209.245 1.042 0 40 BDAB biogenic,in-vitro CC(C)OCCC(=O)Nc1ccc2[nH]nnc2c1 95415612 KKVXLOZHYMCALG-UHFFFAOYSA-N 248.286 1.712 0 40 BDAB CO[C@@H](C(=O)N1CCN[C@H](C)C1)c1ccccc1 88058872 SLDHIJNCYFZXOV-DGCLKSJQSA-N 248.326 1.194 0 40 BDAB CCC1(O)CN(C(=O)Nc2cccc(C)c2)C1 89649874 KQGOEWRTLLIUQG-UHFFFAOYSA-N 234.299 1.984 0 40 BDAB CN1CCN(c2ccc3c(c2)CCC3=O)CC1 39952310 MDJSXMRCQTVKRY-UHFFFAOYSA-N 230.311 1.567 0 40 BDAB in-vitro COCCN1CCC[C@H](c2cc[nH]n2)C1 72357043 ONRMONHXZDWTEG-JTQLQIEISA-N 209.293 1.236 0 40 BDAB CNC(=O)c1cc(-c2ccc(F)cc2)on1 123055482 SQCGVCGAYWMZOA-UHFFFAOYSA-N 220.203 1.840 0 40 BDAB CCNC(=S)Nc1ccc(C(=O)O)cc1C 216927737 ZMNTYIHZWSLKBO-UHFFFAOYSA-N 238.312 2.000 0 40 BDAB CC1(C)c2cccc(F)c2N[C@@H]1C(N)=O 218696713 DXNRNUHHYOQIDB-SECBINFHSA-N 208.236 1.383 0 40 BDAB Cc1ccncc1I 34292983 SMXBHXFTAWZFAU-UHFFFAOYSA-N 219.025 1.995 0 40 BDAB COc1ccc(Cn2cnc(CN)c2)cc1 71520057 HOAHCEUSJATFGH-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB COC(=O)C[C@@H](C)NCc1ccccc1OC 35747737 LAHPMPRIVRYSJO-SNVBAGLBSA-N 237.299 1.736 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1C(=O)O)c1ccccc1 70522710 ZLMNTMFXXCAMFO-WDEREUQCSA-N 233.267 1.670 0 40 BDAB C[C@@H](c1ccccn1)N1CCCC[C@@H]1CO 72203955 TZMPUWQLONXYTH-NWDGAFQWSA-N 220.316 1.989 0 40 BDAB NC(=O)Cn1ccc(=O)c2cc(Cl)ccc21 40174639 CKUXATKLQYKXGI-UHFFFAOYSA-N 236.658 1.140 0 40 BDAB OC1CCN(c2nccnc2Cl)CC1 43537527 SOASMJHVAOIYFU-UHFFFAOYSA-N 213.668 1.091 0 40 BDAB Cc1nc(C2CC2)ncc1C(=O)N1CCOCC1 225791927 CALBHMGSMUTAOJ-UHFFFAOYSA-N 247.298 1.135 0 40 BDAB Cn1cncc1COc1ccccc1C=O 85191520 ZLYDOUGCHLYKIP-UHFFFAOYSA-N 216.240 1.812 0 40 BDAB Cc1ccc(CN2Cc3nc(N)ncc3C2=O)o1 46087139 YKJGMOLXZNEBIN-UHFFFAOYSA-N 244.254 1.116 0 40 BDAB COc1cc(CNC(=O)c2cc(C)no2)ccn1 40049483 DECPMRDCGWZZTG-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB CC(C)(C)[C@@]12CN(C(=O)O)CC[C@H]1NCCO2 228973531 BPMJMYNXVPSJIZ-BXKDBHETSA-N 242.319 1.143 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1cccc(N)c1 96524830 SXINRXGUKVZZGX-LDYMZIIASA-N 242.344 1.092 0 40 BDAB NCCCO[C@@H]1CCN(c2ccccc2)C1 96528368 HBAVEYNVXBIQDP-CYBMUJFWSA-N 220.316 1.631 0 40 BDAB COC(=O)c1cc(Cl)cnc1C(=O)OC 91368924 OIRUWZGVELTEOV-UHFFFAOYSA-N 229.619 1.308 0 40 BDAB CC(C)CCC(=O)N1CC[C@H]2CCN(C)C[C@H]21 95466161 RIASLJFEEIQWNZ-CHWSQXEVSA-N 238.375 1.975 0 40 BDAB CN1CCOc2ccc(C(=O)O)cc2C1 96517142 CZWBURHSJVYGAL-UHFFFAOYSA-N 207.229 1.209 0 40 BDAB NN1CCN(Cc2ccccc2Cl)CC1 95081310 AKDDNNPIDNFRAW-UHFFFAOYSA-N 225.723 1.331 0 40 BDAB COC(=O)c1coc(NC(=O)OC(C)(C)C)n1 91695841 IDFNJXVRLFAGBI-UHFFFAOYSA-N 242.231 1.808 0 40 BDAB CCn1ncc(C)c1CNC[C@H]1CCCO1 256049708 BBJMLVCNPRHKKH-LLVKDONJSA-N 223.320 1.480 0 40 BDAB CC(C)CNCc1ccn(CC(F)F)n1 256049627 ARIHRBWADNNGPL-UHFFFAOYSA-N 217.263 1.894 0 40 BDAB c1cn(CCNCc2ccsc2)cn1 41041874 IUWNGAYDHMHWNG-UHFFFAOYSA-N 207.302 1.734 0 40 BDAB C[C@H]1C(=O)N(CC2=CCCC2)C(=O)N1C 629477066 WRTGHQTVFLSKMJ-QMMMGPOBSA-N 208.261 1.379 0 40 BDAB C[C@@H]1CN(C(=N)C(F)(F)F)C[C@@H](C)N1 725325680 AGDWXLMFJKFXKD-PHDIDXHHSA-N 209.215 1.208 0 40 BDAB CC[C@@H](CCO)NC(=O)c1cscc1C 95439942 LBXAOGPVAHTIGL-VIFPVBQESA-N 227.329 1.947 0 40 BDAB CCC(=O)N1CCN(c2ccccn2)CC1 5427912 NQBGQNHTNDBNME-UHFFFAOYSA-N 219.288 1.140 0 40 BDAB O=C(NCCN1CCCCC1)c1ccccn1 794138 YDSZTZIVJFBEMC-UHFFFAOYSA-N 233.315 1.297 0 40 BDAB COc1cnc(N2C[C@@H](C)O[C@H](C)C2)nc1 1889057326 SEZLHNUPYHRXFE-RKDXNWHRSA-N 223.276 1.099 0 40 BDAB CCC(O)(CC)[C@@H]1CCCS1(=O)=O 4984050 VWRFASWSEFZBOC-QMMMGPOBSA-N 206.307 1.115 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@]1(C)C(=O)O 141418987 AMYPRFPCITYLTA-WRWORJQWSA-N 247.266 1.809 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@]12CCNC2 257936525 BRHOFHYRZALSMU-SKDRFNHKSA-N 244.310 1.697 0 40 BDAB COc1cccc2c(CCN)c(C)[nH]c12 5697098 UCYAYLLQTZJWSU-UHFFFAOYSA-N 204.273 1.986 0 40 BDAB Cc1ccc(/C=C2/NC(=O)NC2=O)s1 5795614 FRCGPGIXARISAN-QPJJXVBHSA-N 208.242 1.237 0 40 BDAB CN(C)c1nc2ccc(Cl)cc2c(=O)[nH]1 18212511 ALQFBGYERFDHAL-UHFFFAOYSA-N 223.663 1.643 0 40 BDAB O=C(CC1CCNCC1)NC1CCCCC1 19471900 RQFOYNHAEQAHQZ-UHFFFAOYSA-N 224.348 1.825 0 40 BDAB c1cc([C@H]2CCCN2C2CCOCC2)n[nH]1 19695454 NZTHGLCNTMPTCR-GFCCVEGCSA-N 221.304 1.726 0 40 BDAB COc1cccc(C(=O)NC(C)C)c1OC 496524 BVUBMDCRKYUAMP-UHFFFAOYSA-N 223.272 1.842 0 40 BDAB COCCNC(=O)Cc1ccccc1F 46463572 GDCNCNPTKSSANU-UHFFFAOYSA-N 211.236 1.131 0 40 BDAB CC(C)N1C[C@@H]2CC[C@H](C1)N2C(=O)C1(F)CC1 1565549579 UFZBDSLGPHPCON-PHIMTYICSA-N 240.322 1.572 0 40 BDAB O=c1ccc(C2CC2)nn1C1CCNCC1 1776007711 APFJOFGCPXLJTQ-UHFFFAOYSA-N 219.288 1.045 0 40 BDAB Cc1ccnc(N2C[C@@H]3CCC[C@@]3(CO)C2)n1 1888843685 SKLVYTNACYHRKL-AAEUAGOBSA-N 233.315 1.384 0 40 BDAB NS(=O)(=O)NCc1cccc2ccccc12 35785171 REWBCXGLJQLNEO-UHFFFAOYSA-N 236.296 1.133 0 40 BDAB CC(=O)CCc1ccc(O[C@@H](C)C(N)=O)cc1 20297246 DYSPGPNGWNHJBJ-JTQLQIEISA-N 235.283 1.461 0 40 BDAB Cc1cc(NC(=O)N2CCOC[C@H]2C)no1 31664550 NDLWBIITNVUNGU-SSDOTTSWSA-N 225.248 1.236 0 40 BDAB Cc1ccccc1[C@@H]1N[C@@H](C(=O)O)CS1 102667 QZTWUCKRQBPLEB-NXEZZACHSA-N 223.297 1.783 0 40 BDAB COc1ccc(CC[C@H](C)N)c(OC)c1 518635 UKBLOGXWMZKKOJ-VIFPVBQESA-N 209.289 1.984 0 40 BDAB biogenic COc1ccc([C@@H]2O[C@@H]2C(=O)O)cc1OC 1714057 GZEQDDZWEHLXLQ-UWVGGRQHSA-N 224.212 1.228 0 40 BDAB C[C@@H](Cc1cccs1)NC(=O)c1cnn(C)c1 32817645 ADOOVHCBMYGEGL-VIFPVBQESA-N 249.339 1.843 0 40 BDAB CCC(=O)Nc1ncnc2ncn(C(=O)CC)c12 3954026 NQDRLFVRKRJOEV-UHFFFAOYSA-N 247.258 1.225 0 40 BDAB in-vitro CN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1 21937554 RWWVMZWSNWBZEA-UHFFFAOYSA-N 248.326 1.673 0 40 BDAB CN(C)CCc1c[nH]c2ccc(N)cc12 21987638 KYXMPXCAXJDUTQ-UHFFFAOYSA-N 203.289 1.854 0 40 BDAB C[C@H](CC(=O)O)CC(=O)Nc1ccccn1 544776 WQFKTTDNNPCYLC-QMMMGPOBSA-N 222.244 1.521 0 40 BDAB Nc1cc(Cl)ccc1N1CCC(O)CC1 22173027 LTHFHPRRYKAMNS-UHFFFAOYSA-N 226.707 1.883 0 40 BDAB CCCCC1NNC(CCCC)NN1 104188514 TVUMUPKGSJVRAA-UHFFFAOYSA-N 200.330 1.221 0 40 BDAB O=C(CNc1cnc2ccccc2n1)NC1CC1 41873065 ZCEOMUPHBKOKGB-UHFFFAOYSA-N 242.282 1.320 0 40 BDAB CCOC(=O)c1ccc2c(c1)N(C)C(=O)CO2 12390265 XLBQJBPHLKWTBW-UHFFFAOYSA-N 235.239 1.219 0 40 BDAB O=Cc1cccn1Cc1ccc(C(=O)O)o1 20447604 IGGBUNJJWPIJSF-UHFFFAOYSA-N 219.196 1.640 0 40 BDAB CN[C@H](CN)c1ccccc1C(F)(F)F 50269793 VFTJEGSENIZJAG-SECBINFHSA-N 218.222 1.925 0 40 BDAB CN(C)c1nc2cccc(C(=O)O)c2o1 107199189 PHSCUPGANSHXNN-UHFFFAOYSA-N 206.201 1.592 0 40 BDAB CCCc1cc(C(=O)NCC2CCC2)[nH]n1 26143328 MKANTTQXRUSTQM-UHFFFAOYSA-N 221.304 1.892 0 40 BDAB CC(C)=CCN1CCN(C[C@@H]2CCCO2)CC1 57570935 HBYSUQKYRZRHNL-AWEZNQCLSA-N 238.375 1.749 0 40 BDAB C[C@@H](NC(=O)NC(C)(C)C)[C@H]1CCCNC1 35690907 XTHRRRMGYZFWKR-ZJUUUORDSA-N 227.352 1.472 0 40 BDAB in-vitro COCCNC(=O)c1ccn(C2CCCC2)n1 28575599 FKJJTRKMOHPBDU-UHFFFAOYSA-N 237.303 1.374 0 40 BDAB O=C(Nc1ccc(F)cc1)N[C@@H]1CCNC1 36288043 OVNHILGOFGACGM-SNVBAGLBSA-N 223.251 1.309 0 40 BDAB in-vitro C=CC(=O)NC(=O)NCc1ccccc1 12778437 NPIUYHJLQXOYFZ-UHFFFAOYSA-N 204.229 1.198 0 40 BDAB CN(C)c1cc(C(=O)Nc2nccs2)ccn1 36394664 BZRGXMXZDXLYMS-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB C[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)CCO1 11502399 DQDJWHUZNGFISK-SECBINFHSA-N 245.282 1.424 0 40 BDAB C[C@H]1CCCC[C@H]1N(C)c1ccc2nnnn2n1 12923896 GYFPUYFTYRFKKD-VHSXEESVSA-N 246.318 1.534 0 40 BDAB CC(C)OCCSc1nnc(N)s1 12918548 XNVWNMSRUMCAPT-UHFFFAOYSA-N 219.335 1.637 0 40 BDAB Cc1cc(C)n(C2CN(CCn3cccn3)C2)n1 69872158 JYFHWBABGRWTLH-UHFFFAOYSA-N 245.330 1.253 0 40 BDAB CC[C@H](CO)N[C@@H]1C[C@H](C)N(C)C[C@@H]1C 4129039 DIQREXVGAWIWBR-NNYUYHANSA-N 214.353 1.076 0 40 BDAB CCC(=O)Nc1ccc(-n2cnnn2)c(C)c1 19815988 MVDGPAOXTSGYJZ-UHFFFAOYSA-N 231.259 1.319 0 40 BDAB COCC(=O)NCc1cc(F)cc(F)c1 65592973 GANWYZBXWGCAIC-UHFFFAOYSA-N 215.199 1.227 0 40 BDAB CCCn1nnnc1CN1CCc2ccccc21 65576026 YKXBXFQSUGJLTN-UHFFFAOYSA-N 243.314 1.646 0 40 BDAB Cc1ccc(F)cc1NC(=O)C1=COCCO1 5699087 WBWQCFGIDZHQTE-UHFFFAOYSA-N 237.230 1.961 0 40 BDAB CNCC(=O)Nc1ccc(C(F)(F)F)cc1 19488346 OXEWOHWKOMYURA-UHFFFAOYSA-N 232.205 1.863 0 40 BDAB COC(=O)c1cccc(OCC(=O)NC2CC2)c1 21679095 RCIDQAYKJUYJMF-UHFFFAOYSA-N 249.266 1.131 0 40 BDAB CCc1nsc(N2CCOC[C@@H]2C2CC2)n1 97115396 HYSKVQJMKTTXLV-SECBINFHSA-N 239.344 1.716 0 40 BDAB Cc1cc(C)nc(NC(=O)NC(C)(C)CO)c1 97142981 VKTHVHQXPZMWQY-UHFFFAOYSA-N 237.303 1.591 0 40 BDAB C[C@@H](C(=O)OC(C)(C)C)N1CCC[C@@H]1CO 72291962 GFJULGYGNXOOKE-VHSXEESVSA-N 229.320 1.173 0 40 BDAB in-vitro CC[C@@](C)(O)CNc1nc(OC)ncc1Cl 87799034 QMPYCRPZQUMCCD-SNVBAGLBSA-N 245.710 1.712 0 40 BDAB CCS(=O)(=O)Nc1ccc(Cl)cc1N 20157189 JWRDTTQBVTUTAB-UHFFFAOYSA-N 234.708 1.684 0 40 BDAB O[C@@H](Cn1cnnc1)c1cccc(Cl)c1 95974587 NHDYBWZUINJFIW-JTQLQIEISA-N 223.663 1.665 0 40 BDAB CCc1nc2cc(C(=O)OC)ccc2n1C 95921725 IYIMYCXFVZXSPM-UHFFFAOYSA-N 218.256 1.922 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)c1ccoc1C 95970233 VKFGDNLABAJMRB-LBPRGKRZSA-N 239.271 1.961 0 40 BDAB CCc1nsc(N2CCOC[C@@H]2C)n1 89295616 SZPJRTHPDJEUHN-ZETCQYMHSA-N 213.306 1.326 0 40 BDAB CC(C)C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 74998198 BJNQMFHFSVUEDS-UHFFFAOYSA-N 233.271 1.128 0 40 BDAB COc1cccc(C2(C(=O)O)CCOCC2)n1 75091601 SBEIWOYVXVDWCB-UHFFFAOYSA-N 237.255 1.223 0 40 BDAB CCOC(=O)[C@H](F)[S@@](=O)c1ccccc1 34519501 OUVKMVPNWYLHCV-RFAUZJTJSA-N 230.260 1.653 0 40 BDAB Cc1c[nH]nc1[C@H]1CCN(c2ncccn2)C1 72381830 FSJMMSJHAWYADX-JTQLQIEISA-N 229.287 1.502 0 40 BDAB Nc1cc(C(=O)Nc2ccc(Cl)cc2)[nH]n1 70820816 SMBIORYLKOXDQP-UHFFFAOYSA-N 236.662 1.898 0 40 BDAB COc1ccccc1[C@H]1CC(=O)Nc2ncnn21 38199519 UJTMXPYLCLELIQ-SECBINFHSA-N 244.254 1.218 0 40 BDAB O=C(C[C@H]1CCCN1)NCC1(C2CC2)CC1 125465300 CKFIWAGRXYSCCD-LLVKDONJSA-N 222.332 1.435 0 40 BDAB CN(CCN)Cc1nccc2ccccc12 79422052 NMJNQTWQXNBGDO-UHFFFAOYSA-N 215.300 1.625 0 40 BDAB CC(=O)N1CCCCC[C@@H]2NCC[C@@]21C 77010463 PTIPQOYSGXIGED-RYUDHWBXSA-N 210.321 1.530 0 40 BDAB CC(=O)N1CCC[C@H]1c1nccnc1N(C)C 72187610 QNIPQOLIUNTBGA-JTQLQIEISA-N 234.303 1.226 0 40 BDAB CCc1ccc([C@](C)(NC)C(=O)O)cc1 37180402 XHZGHLQOOSNBHC-LBPRGKRZSA-N 207.273 1.768 0 40 BDAB OC[C@@H](c1cccc(Cl)c1)N1CCOCC1 70452822 QABDAOKJDVWGMM-LBPRGKRZSA-N 241.718 1.706 0 40 BDAB CCCN1CCc2nc(S)nc(C)c2C1 49474127 DFJOHMSLJNADRI-UHFFFAOYSA-N 223.345 1.842 0 40 BDAB CC(C)N(C)C1CCC(NC(=O)[C@H](C)N)CC1 79419453 NNXHCQLIIHFSJI-UNXYVOJBSA-N 241.379 1.101 0 40 BDAB Cc1ccc(N2CCC[C@H]2c2cc[nH]n2)nn1 72357416 XKDOFCFPTZCPFP-NSHDSACASA-N 229.287 1.850 0 40 BDAB CSc1nccc(N2CCC[C@H](N)C2)n1 72203137 TYDVDJYWMAXTNL-QMMMGPOBSA-N 224.333 1.126 0 40 BDAB COc1c(Br)cc(CN)cc1CN 225722766 VEYAPRKIAHVFBG-UHFFFAOYSA-N 245.120 1.375 0 40 BDAB Cc1cccc(C[C@@H](C(=O)O)N(C)C)c1 41215784 GMYUGWCMVHPYRA-NSHDSACASA-N 207.273 1.552 0 40 BDAB C[C@H](CCCO)N[C@H]1CCCSC1 87358211 CRDSZVDHCHZDDR-ZJUUUORDSA-N 203.351 1.633 0 40 BDAB CCN(C)C(=O)c1cccc([C@@H]2CCNC2)c1 49582234 ZAVRZWQGRZAOAF-CYBMUJFWSA-N 232.327 1.855 0 40 BDAB Nc1ccccc1-c1nc(-c2cnccn2)n[nH]1 40175754 OYUWAXFUZPBOEM-UHFFFAOYSA-N 238.254 1.511 0 40 BDAB NNc1nccc(Sc2ccccc2)n1 87890154 OWFUUUIPVIIIMK-UHFFFAOYSA-N 218.285 1.913 0 40 BDAB O=C1CCN(C2CC2)c2ccncc2N1 86158969 YIJHSYYORAJGGI-UHFFFAOYSA-N 203.245 1.393 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C(F)(F)F 225764383 HFYBCNXFHPLOBR-PBXRRBTRSA-N 212.167 1.515 0 40 BDAB Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 238853091 IJDDHJCZWGVKDD-UHFFFAOYSA-N 241.197 1.762 0 40 BDAB CCCn1nc(C(=O)N[C@@H](C)CC)ccc1=O 11781852 ITOJPUIFHXBMFO-VIFPVBQESA-N 237.303 1.182 0 40 BDAB CCOCc1ccc(N2CC[C@@H](O)C2)cc1 96528297 ZGUUOGKDJYGTBI-CYBMUJFWSA-N 221.300 1.794 0 40 BDAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1CO 242548488 LNPABLZLDPMIGA-QJPTWQEYSA-N 240.324 1.196 0 40 BDAB C[C@@H]1CO[C@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 253599174 NFQAMYZNCIAJMM-DMDPSCGWSA-N 239.315 1.193 0 40 BDAB CCn1ncc(C)c1CNc1c(C)cnn1C 256049751 BGTKUYOWAJGKEU-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C(O)c1cn(Cc2cccs2)nn1 50213576 LIPJPDDZGVNURO-UHFFFAOYSA-N 209.230 1.086 0 40 BDAB in-vitro CC[C@@H](C)[C@H](NC(=O)/C=C(\C)C1CC1)C(=O)O 271921563 VSWHBPRBJSYMMN-GFEBNUAXSA-N 239.315 1.958 0 40 BDAB CC(C)n1ncc(N)c1C(=O)NCc1ccco1 685936394 VKGRUGYRXNMCHN-UHFFFAOYSA-N 248.286 1.569 0 40 BDAB CO[C@H](C(=O)N1CC[C@@H](CN)C1)c1ccccc1 50438122 AXYSJDJPWBQTDT-AAEUAGOBSA-N 248.326 1.181 0 40 BDAB CN[C@@H]1CCCN(C(=O)c2ccc(C)nc2C)C1 55331154 TYOIDNFPOWMREY-GFCCVEGCSA-N 247.342 1.522 0 40 BDAB Cc1cc(C)nc(NC(=O)N2CCC[C@H](O)C2)c1 95943307 IQKNPQXCLLDOHQ-NSHDSACASA-N 249.314 1.687 0 40 BDAB CC[C@H](NC(CO)CO)c1ccc(Cl)s1 95968605 WGYCUJNCLIYGIT-QMMMGPOBSA-N 249.763 1.795 0 40 BDAB COc1cc(OC)cc([C@H](CN)N(C)C)c1 19840954 PNLALFCIGYSPLK-LBPRGKRZSA-N 224.304 1.265 0 40 BDAB CC1(C)[C@H](O)CN1C(=O)OCc1ccccc1 710676221 WIIXQDNCFGJHFM-LLVKDONJSA-N 235.283 1.778 0 40 BDAB COC(=O)[C@H](N)C(C(F)(F)F)C(F)(F)F 16159303 KSIDOGURSVEJEZ-UWTATZPHSA-N 239.115 1.228 0 40 BDAB Cc1nc(CCC(=O)O)c2ccccn12 11569876 GNINLPRLXIZRKC-UHFFFAOYSA-N 204.229 1.660 0 40 BDAB NC(=O)c1ncc(-c2ccc(Cl)cc2)[nH]c1=O 16979804 TUZJSTYEBHTOKX-UHFFFAOYSA-N 249.657 1.189 0 40 BDAB c1cc(-c2cncc(C[C@H]3CCCNC3)n2)[nH]n1 205688061 UIZMFZRYVAGFFG-SNVBAGLBSA-N 243.314 1.409 0 40 BDAB CC(C)NC(=O)[C@]12CC=CCN[C@@H]1CCC2 19449748 KHPFYSZRLYHTID-YPMHNXCESA-N 222.332 1.599 0 40 BDAB Nc1ccnc(I)c1 22005278 VSNDGPMYXVITIG-UHFFFAOYSA-N 220.013 1.268 0 40 BDAB Cc1nnc2ccc(-c3cccc(N)c3)nn12 27653736 JJICVFGADMKYOH-UHFFFAOYSA-N 225.255 1.682 0 40 BDAB FC(F)(F)COCCCn1ccnn1 128021354 FBKWSZOZHIRLDJ-UHFFFAOYSA-N 209.171 1.247 0 40 BDAB O=C(NC1CCC1)c1cn(CC2CCCC2)nn1 2086836071 JENIJJMPHQOZIN-UHFFFAOYSA-N 248.330 1.751 0 40 BDAB C[C@](O)(c1ccccn1)[C@@](C)(O)c1ccccn1 56619 RUJGNUFYBYBFFP-KBPBESRZSA-N 244.294 1.592 0 40 BDAB Cc1ccc(C(=O)NCCN2CCCCC2)o1 40107518 RJUVWUUEHGHMHN-UHFFFAOYSA-N 236.315 1.804 0 40 BDAB O=C(O)CCCCS(=O)(=O)N1CCCCC1 20180384 LAEOLXHANVKRGY-UHFFFAOYSA-N 249.332 1.057 0 40 BDAB NCCc1nc(-c2ccc(F)cc2)no1 20268674 VFYRZAINCWZWJC-UHFFFAOYSA-N 207.208 1.377 0 40 BDAB Cn1c(C2CC2)nc2cc(C(=O)O)cnc21 40449315 NFYSNIWHGUOQNX-UHFFFAOYSA-N 217.228 1.544 0 40 BDAB CCN1CCN(C(=O)COc2ccccc2)CC1 20608791 GNVUWYZPADLIBE-UHFFFAOYSA-N 248.326 1.230 0 40 BDAB Cc1nc2[nH]c(=S)nc(N)c2nc1C 17919967 MWCUMMXTOGUDNB-UHFFFAOYSA-N 207.262 1.281 0 40 BDAB CSc1ncc(Br)c(N2CC2)n1 1681563 IWUIIQYYKXEMJD-UHFFFAOYSA-N 246.133 1.781 0 40 BDAB CSCC[C@@H](N)c1nc(C2CC2)no1 21811649 ZGPQOCFPXADGIM-SSDOTTSWSA-N 213.306 1.700 0 40 BDAB CN1C(=O)S/C(=C\c2ccco2)C1=O 4704634 FVRNDQWDLJVRMQ-ALCCZGGFSA-N 209.226 1.946 0 40 BDAB CC(=O)[C@@H]1C(=O)Nc2ccccc2[C@H]1C 6523932 DNMLKCYZXUXTBP-RDDDGLTNSA-N 203.241 1.947 0 40 BDAB O=C(NC1C[C@@H]2CC[C@@H](C1)N2)c1ccccc1 100428152 QANAUZDHCPNRQE-RYUDHWBXSA-N 230.311 1.699 0 40 BDAB CC(=O)NC(=O)N[C@@H](C)Cc1ccccc1 544822 USQGOFZXYLOQKI-VIFPVBQESA-N 220.272 1.463 0 40 BDAB O[C@H]1CCN(c2nc3ccccc3s2)C1 61707642 GEQFYIZOJCJRSH-QMMMGPOBSA-N 220.297 1.867 0 40 BDAB O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1 34279416 LUANXJIOUGKVRZ-UWVGGRQHSA-N 241.674 1.534 0 40 BDAB Cc1cc[n+]2c(c1)ncc1sc(=O)[nH]c12 100726281 KUBVWTIANPHEEP-UHFFFAOYSA-O 218.261 1.032 0 40 BDAB CC1(C)CC2(CC(C)(C)N1[O])OC[C@H](CO)O2 117244321 RVVMQIQJVSNEGS-VIFPVBQESA-N 244.311 1.089 0 40 BDAB NC1(C(=O)O)c2ccccc2-c2ccccc21 1665206 GYQWDIIKBPJSGS-UHFFFAOYSA-N 225.247 1.954 0 40 BDAB CC(C)CNC(=O)[C@@H](C)N1CCSCC1 47992511 IJKKEZUIHZKNPK-SNVBAGLBSA-N 230.377 1.196 0 40 BDAB O=C(O)CC(CC(=O)O)c1ccccc1F 57517252 BUTAIJSEIBFAIR-UHFFFAOYSA-N 226.203 1.859 0 40 BDAB CCOC(=O)c1cc2c(nc1N)CCCC2 18116270 UDTDKVLABQUQKB-UHFFFAOYSA-N 220.272 1.719 0 40 BDAB in-vitro C=CC(=O)N(C[C@@H]1CCCO1)[C@H]1CCSC1 37830992 XHOBDDCTFWNSBS-QWRGUYRKSA-N 241.356 1.686 0 40 BDAB O=C(c1ccc2c(c1)OCO2)[C@H]1CCCNC1 36162838 WSAIHEPRWSNKNL-JTQLQIEISA-N 233.267 1.598 0 40 BDAB Cc1cc2ncc(C(=O)O)c(C(F)(F)F)n2n1 2384352 BLVZYEUUUQGPHN-UHFFFAOYSA-N 245.160 1.755 0 40 BDAB Cn1cc(C(=O)O)c(-c2ccncc2)n1 36894490 SXFFRRVYLAKLES-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro C[C@H](c1ccccc1)[C@H]1N[C@H](C(=O)O)CS1 3913335 XTLKRSWKWLNJDS-MIMYLULJSA-N 237.324 1.906 0 40 BDAB COc1cc2ncc3c(O)n[nH]c3c2cc1OC 64873622 FMQCBNDXRQLYRS-UHFFFAOYSA-N 245.238 1.834 0 40 BDAB Cc1ccc(NC(=O)N[C@H](C)c2nc[nH]n2)cc1 92868380 FRMAWRNTUBJEOV-SECBINFHSA-N 245.286 1.996 0 40 BDAB CNC(=S)Nc1ccc2conc2c1 409195907 SFPNPZGMMDLFFH-UHFFFAOYSA-N 207.258 1.744 0 40 BDAB C[C@@H](Sc1cc(F)ccc1F)C(N)=O 7755133 OSWHTCUCFWIBPY-RXMQYKEDSA-N 217.240 1.931 0 40 BDAB CCN(CC(=O)O[C@H]1CCC[C@@H]1OC)C1CC1 96013426 ABERNIQUALUOPF-RYUDHWBXSA-N 241.331 1.581 0 40 BDAB CC(C)c1noc(NC[C@@H](C2CC2)N(C)C)n1 91481594 BXPDKYQZGRIWKQ-JTQLQIEISA-N 238.335 1.945 0 40 BDAB C1CCC(CO[C@@H]2CC[C@@H]3NCCO[C@H]32)C1 306141237 VPCIPWYSIBCZGW-YNEHKIRRSA-N 225.332 1.713 0 40 BDAB COC(=O)c1ccc2c(c1)[C@@]1(CC2)COCCN1 306145880 UORSDILWOXUCHW-CQSZACIVSA-N 247.294 1.235 0 40 BDAB Cc1n[nH]cc1NC(=O)Nc1nccs1 95385800 NWDASYWGZUNOEI-UHFFFAOYSA-N 223.261 1.819 0 40 BDAB COC(=O)c1cccc(C(=O)OC2CCCC2)n1 95954936 JSALIAXAYHPSPI-UHFFFAOYSA-N 249.266 1.968 0 40 BDAB CCN(C)C(=O)NCCCCn1ccnc1C 74532970 RXBWRAUYKHPXAV-UHFFFAOYSA-N 238.335 1.633 0 40 BDAB CC(C)c1cc(C(=O)N[C@H](C)c2cn[nH]c2)n[nH]1 89893312 PSNGKMFMODIWOU-MRVPVSSYSA-N 247.302 1.747 0 40 BDAB C[C@H]1CC(Sc2nnnn2C)C[C@H](C)O1 89920190 XRNITIACZWLZOW-BQBZGAKWSA-N 228.321 1.258 0 40 BDAB CC(C)N(C[C@H]1C[C@@H]1C)S(C)(=O)=O 89922097 AXCMWABINCBFSQ-DTWKUNHWSA-N 205.323 1.312 0 40 BDAB CCC[C@H](C(=O)OC)N1C[C@H](C)O[C@@H](C)C1 22538698 UYPJBOGWTMBELU-GARJFASQSA-N 229.320 1.437 0 40 BDAB CNC[C@H](OC)c1ccc2c(c1)OCCO2 62711459 GQJWWYBDPBQDGF-LBPRGKRZSA-N 223.272 1.365 0 40 BDAB O=C(O)c1n[nH]c2ncc(C(F)(F)F)cc12 309351961 PMYYJJWGCFOXSR-UHFFFAOYSA-N 231.133 1.675 0 40 BDAB CCN(CC)C(=O)c1cnc2c(c1)c(C)nn2C 32899681 XIHJRDVEGZQUPM-UHFFFAOYSA-N 246.314 1.759 0 40 BDAB OCc1cnnn1-c1ccccc1Cl 72187223 GDKLVPBBSNXAGJ-UHFFFAOYSA-N 209.636 1.413 0 40 BDAB Nc1cc(-n2cnnc2)ccc1N1CCCC1 70461782 NRDSYNNFTVIZHD-UHFFFAOYSA-N 229.287 1.450 0 40 BDAB Cc1ccn(CCOc2ccccc2N)n1 70629218 LERRMIRLBKGCIE-UHFFFAOYSA-N 217.272 1.853 0 40 BDAB O=C(O)C[C@H]1CC(c2ccc(F)cc2)=NO1 34929274 XVQKVRGAKDICRD-SECBINFHSA-N 223.203 1.793 0 40 BDAB Cc1cccc(CN(C)C(=O)[C@H](C)N)c1 37807873 QHZXETWGPAAAPT-JTQLQIEISA-N 206.289 1.301 0 40 BDAB C[C@@H](c1ccncc1)N1C[C@@H](C(=O)O)CC1=O 35692810 OIZWWQCQWBBCCF-WPRPVWTQSA-N 234.255 1.076 0 40 BDAB Nc1nc([C@@H]2CCCCN2)cc(C(F)(F)F)n1 72343662 QEMBPMYPJSEMEZ-LURJTMIESA-N 246.236 1.892 0 40 BDAB Cc1cc(N(C)C)cc([C@H]2CCN(C)C2)n1 72386358 ZGYUSKAEGQDCLW-NSHDSACASA-N 219.332 1.875 0 40 BDAB CCCc1nn(COCc2ccccc2)c(=O)o1 195562352 XEWZCEBUASWBJW-UHFFFAOYSA-N 248.282 1.963 0 40 BDAB CNC(=O)C[C@H]1CCOc2ccccc21 41213658 NNTUIMNUUGXSJG-SECBINFHSA-N 205.257 1.689 0 40 BDAB Cc1ccc2c(c1)[C@@H](C(=O)O)NC[C@@H]2C 82783526 KPXOBXWKEXRUIY-KWQFWETISA-N 205.257 1.827 0 40 BDAB CSC[C@@](C)(O)CNC(=O)CC(C)(C)C 75157209 IPAIFUCWHCNHNG-NSHDSACASA-N 233.377 1.653 0 40 BDAB O=C(O)CSc1ccc(-n2cccc2)nn1 40163937 FNVZFTLBDUDNDK-UHFFFAOYSA-N 235.268 1.444 0 40 BDAB COC(=O)[C@H]1CC[C@H]2C[C@@H]3CCCN2[C@@H]31 225802055 XCZNCHLNGSTIBT-NAKRPEOUSA-N 209.289 1.422 0 40 BDAB CC1CCN(c2ncnc3[nH]ncc23)CC1 41121205 MWHSFWOCLFENNA-UHFFFAOYSA-N 217.276 1.589 0 40 BDAB CC(C)n1ncc2c1N[C@@H](C)C[C@@H]2CO 225813014 AKZGFIVPTKTVDQ-DTWKUNHWSA-N 209.293 1.744 0 40 BDAB CC[C@@H]1CN([C@@H]2C[C@@H](C)OC2=O)CCS1 195531542 LRAMHLWRVWAHMF-OPRDCNLKSA-N 229.345 1.518 0 40 BDAB O=C1CC[C@@]2(CCCN(Cc3ccoc3)CC2)N1 96047438 IDUFQBPOIYDJKI-CQSZACIVSA-N 248.326 1.914 0 40 BDAB Cc1ccc(CN2CC[C@H]3NC(=O)C[C@@H]32)s1 96245725 KRRHHNIMYDBJNW-MNOVXSKESA-N 236.340 1.519 0 40 BDAB O=C1CCCC2(CCN(c3ncccn3)CC2)N1 96047392 BWNFULFZULXOBC-UHFFFAOYSA-N 246.314 1.116 0 40 BDAB Cc1ccoc1C(=O)N1C[C@@H]2COC[C@H]2C1 96054936 SWJRFNURCPQXJG-NXEZZACHSA-N 221.256 1.306 0 40 BDAB CC(C)(C)OC(=O)N1CCNC[C@H]1C1CC1 95642332 WRKIMEBHYLJNGY-JTQLQIEISA-N 226.320 1.605 0 40 BDAB NC[C@@H]1C[C@@H]1CN1Cc2ccccc2C1 96509452 PGUYUNZVZQMLLJ-QWHCGFSZSA-N 202.301 1.597 0 40 BDAB Cc1nc([C@@H]2CCCN2C)cc(N(C)C)n1 257328903 XHNQJICVNIGWNX-NSHDSACASA-N 220.320 1.618 0 40 BDAB CCS(=O)(=O)NCc1cccc(COC)c1 48905636 JGLBCJHPOABTBZ-UHFFFAOYSA-N 243.328 1.272 0 40 BDAB Cc1nccn1C[C@@H]1CCC2(CCOCC2)O1 878300609 LPONNUGWVWVARL-LBPRGKRZSA-N 236.315 1.920 0 40 BDAB O=C(O)CN1CCc2c(Cl)cccc2C1 82791316 NHAMBGXYCJMRMS-UHFFFAOYSA-N 225.675 1.783 0 40 BDAB CN(C[C@@H]1COCCO1)c1nc2ccccc2o1 664338094 DVXOBCOUURPNPG-SNVBAGLBSA-N 248.282 1.679 0 40 BDAB CCNC(=O)N1CCCN(C2CCC2)CC1 823126795 UIGDCKUNYYWPIP-UHFFFAOYSA-N 225.336 1.276 0 40 BDAB C1CO[C@H](CN2CCO[C@H]3CCCC[C@@H]32)C1 76710123 ANHZODBVTUMFQD-AVGNSLFASA-N 225.332 1.809 0 40 BDAB COCCCNc1ccc(C(=O)OC)cc1N 41082733 RTMLDMCOECFLHE-UHFFFAOYSA-N 238.287 1.504 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)C2(CNC2)C1 606301463 DJZCKCRECJQVKX-SECBINFHSA-N 244.310 1.555 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@H](CC[C@H]2N)C1 306507044 WRHLTYNIHTVONH-OUAUKWLOSA-N 240.347 1.981 0 40 BDAB C[C@@H]1N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 238399028 QYYZYCFTSSDRPU-CIUDSAMLSA-N 212.293 1.214 0 40 BDAB Cc1cccc(NC(=O)C(=O)NC2CC2)c1 5183993 FOPOZKNFGACJAI-UHFFFAOYSA-N 218.256 1.212 0 40 BDAB COC(=O)[C@@H]1CCC(=O)N1c1ccccc1 11894851 STZZOCFZROLYDA-JTQLQIEISA-N 219.240 1.355 0 40 BDAB O=C1CCCc2c1nnc1nc3ccccc3n21 14608267 BOLRLQHBGICEHA-UHFFFAOYSA-N 238.250 1.797 0 40 BDAB Cc1ccc(NC(=O)NCC(=O)N(C)C)cc1 9451803 IFAGESVUISMEIX-UHFFFAOYSA-N 235.287 1.205 0 40 BDAB COc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 15914031 HSEZSUDTTIKNBK-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB CN1CCN(C[C@@H]2COc3ccccc3O2)CC1 19590007 GOYMLYFAPDSEEC-GFCCVEGCSA-N 248.326 1.074 0 40 BDAB biogenic C[C@@H]1CN(c2cnc3ccccc3n2)CCO1 26140648 MFLIBCBZXJILKW-SNVBAGLBSA-N 229.283 1.855 0 40 BDAB C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 62188554 BYIXBWZOSAKZHL-AAEUAGOBSA-N 232.327 1.486 0 40 BDAB C[C@H](C(=O)NC1CCCCCC1)S(C)(=O)=O 40105225 ZVYAFNHMUFNNED-SECBINFHSA-N 247.360 1.259 0 40 BDAB CN1CCN(CCC(=O)O)[C@@H](c2ccccc2)C1 20563726 ZKOJXYVCSPBXQW-CYBMUJFWSA-N 248.326 1.450 0 40 BDAB c1ccc(N[C@@H](c2ccco2)n2cncn2)nc1 32137661 QVBINUBRDCMIJS-GFCCVEGCSA-N 241.254 1.925 0 40 BDAB C[C@]12CC(=O)O[C@@H](C1)C(=O)c1ccccc12 1714483 GTGLATDHGHBEQJ-GXFFZTMASA-N 216.236 1.846 0 40 BDAB O=C(O)CNCc1cccc(Br)c1 1743890 VQMCEIXNBBYYAF-UHFFFAOYSA-N 244.088 1.623 0 40 BDAB C[C@@H](CO)S(=O)(=O)Cc1cccc(Cl)c1 78912129 DWLRWLVMADRRAS-QMMMGPOBSA-N 248.731 1.636 0 40 BDAB COc1ccccc1CSc1n[nH]c(N)n1 6606861 ZNTCAYNLLVLVRE-UHFFFAOYSA-N 236.300 1.688 0 40 BDAB CO[C@@H]1CNC(=S)N1c1ccc(C)c(C)c1 57509441 WNOOWFZUSIQSHR-LLVKDONJSA-N 236.340 1.970 0 40 BDAB CCN(CC)CC(=O)Nc1cc(N)ccc1C 8703597 GCZYAWMMQGWBSS-UHFFFAOYSA-N 235.331 1.858 0 40 BDAB Cc1cnn(Cc2ccc(CN)cc2)c1 12399150 VEXDHARDMKRGAG-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB CCOCCNC(=O)COc1ccc(C)cc1 53958551 LCPFTISUCZFHGJ-UHFFFAOYSA-N 237.299 1.527 0 40 BDAB Cc1nc(-c2cccc(C(=O)O)c2)n[nH]1 61811273 CVTUAYQYHGDCHO-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB in-vitro CCOCCCNc1cc(Cl)ncn1 42784009 VHWHDUKNLBTFRL-UHFFFAOYSA-N 215.684 1.969 0 40 BDAB CN(C)c1nc(N(C)C)n(-c2ccccc2)n1 1393306 KLZFJWIQTVSQMT-UHFFFAOYSA-N 231.303 1.399 0 40 BDAB Cc1c(F)ccc2c(=O)c(C(=O)O)c[nH]c12 43321806 XRTWSLKZXAAWHK-UHFFFAOYSA-N 221.187 1.674 0 40 BDAB CCOc1ccc(C(=O)NCCOC)cc1N 20155591 LHHNYZJIUBFJAQ-UHFFFAOYSA-N 238.287 1.044 0 40 BDAB CCOC(=O)[C@H]1CCCN(c2ncccn2)C1 54614219 OHUDQMYNEIUZRO-JTQLQIEISA-N 235.287 1.256 0 40 BDAB O=C(/C=C/c1ccco1)O[C@H]1CCOC1=O 3260381 JCZKJWFHWRENSC-NWALNABHSA-N 222.196 1.152 0 40 BDAB COCCCNC(=O)[C@H](C)NC1CCCCC1 34938497 KKLXZCQWUHFYDZ-NSHDSACASA-N 242.363 1.450 0 40 BDAB O=C1C[C@H](COC(=O)[C@H]2C[C@@H]2c2ccco2)CN1 108150112 YPKGPMIQHIXBCQ-GUBZILKMSA-N 249.266 1.062 0 40 BDAB CCCCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 2084144 MTOZLYBOVULJLR-GHMZBOCLSA-N 239.315 1.960 0 40 BDAB CCOC(CN1CCC(OC)CC1)OCC 82164354 BGBDKYFQQHSEHX-UHFFFAOYSA-N 231.336 1.496 0 40 BDAB in-vitro C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1 82164340 WKMNQHVVKMVXIL-RKDXNWHRSA-N 214.309 1.509 0 40 BDAB COc1ccc(C(=O)[C@@H]2CCCN2)cc1 11630661 BIGOTJPUOXLMKS-NSHDSACASA-N 205.257 1.630 0 40 BDAB in-vitro O=C(c1ccc2c(c1)OCCO2)C1CCNCC1 11630767 DYUQTSPDXNGKOK-UHFFFAOYSA-N 247.294 1.640 0 40 BDAB in-vitro O=C([C@@H]1CCOC1)N1CCC[C@H](n2ccnc2)C1 69872503 GQDBAMYACCSREX-NEPJUHHUSA-N 249.314 1.083 0 40 BDAB CCOc1ccccc1[C@H]1C[C@]1(CN)CO 62713358 FOHHAUWFXFOJIL-YPMHNXCESA-N 221.300 1.510 0 40 BDAB Cn1nccc1NC(=O)N1Cc2ccccc2C1 97141393 IIGFASQHMZYCKG-UHFFFAOYSA-N 242.282 1.968 0 40 BDAB O=C(O)CSC1=N[C@@H]2CCCC[C@@H]2N1 19735423 PSGCOWVFMMHSBP-KNVOCYPGSA-N 214.290 1.075 0 40 BDAB O=C(O)C[C@@](O)(c1ccco1)C(F)(F)F 9458205 GAAVCWCVXAPSKM-SSDOTTSWSA-N 224.134 1.504 0 40 BDAB in-vitro Cc1cc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)[nH]n1 71821246 FXBHYFIUTOJXDZ-NWDGAFQWSA-N 249.314 1.502 0 40 BDAB CO[C@@]1(C)C[C@@H](NC2CCOCC2)C1(C)C 72926264 AQYPVTGCWRYHKJ-YPMHNXCESA-N 227.348 1.959 0 40 BDAB COC(=O)c1cnc(Cl)c(N)c1Cl 306921388 QHTQQYIQCPNESZ-UHFFFAOYSA-N 221.043 1.757 0 40 BDAB CN[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 86396753 RCDRFLDIOBQXPQ-BDAKNGLRSA-N 214.309 1.652 0 40 BDAB Cn1nc(N)cc1CO[C@H]1C[C@@H]2C=CC=C[C@@H]2C1 408715995 HSHLJJWCCNDLLJ-PTEHBNRSSA-N 245.326 2.040 0 40 BDAB CC(C)NC(=O)c1noc2c1C[C@H](C)CC2 20572073 LZTBCAMHYLLQPU-MRVPVSSYSA-N 222.288 1.938 0 40 BDAB FC(F)Cn1nccc1Br 408717757 SHVRLXAREIFQQP-UHFFFAOYSA-N 211.009 1.911 0 40 BDAB Cc1ccc(C[C@H]2CCCN(C(=O)CN)C2)cc1 520407732 QGUFKNCKAZULRH-CQSZACIVSA-N 246.354 1.735 0 40 BDAB O=C(Nc1cnoc1)[C@@H]1COc2ccccc2O1 75170860 MMMSTCSFAMPANO-NSHDSACASA-N 246.222 1.453 0 40 BDAB NCc1cccc(NC(=O)N2CCCC2)c1 36379701 AZAUJSBIJWEGND-UHFFFAOYSA-N 219.288 1.773 0 40 BDAB C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1 39091299 HBFRNKXGNAOUDC-SFYZADRCSA-N 200.282 1.262 0 40 BDAB in-vitro COC(CNCc1cccs1)OC 37389030 FOYSLXMZNZUMPG-UHFFFAOYSA-N 201.291 1.457 0 40 BDAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2CO)cc1 217991696 BBAUSCWHVOSTKZ-MWLCHTKSSA-N 226.297 1.150 0 40 BDAB c1cnc(Nc2nccc([C@H]3CCCN3)n2)nc1 72376728 OFPHXKQIMWWCHC-SECBINFHSA-N 242.286 1.435 0 40 BDAB Cn1cc(CN2CCC[C@@H]2c2cnccn2)cn1 72357321 VYIBICFUDMDFQL-CYBMUJFWSA-N 243.314 1.547 0 40 BDAB CCO[C@@H](Cc1ccccc1OC)C(=O)O 225098050 QRGAXLBTRZOYMU-NSHDSACASA-N 224.256 1.727 0 40 BDAB NCCc1cc2ccc(C(=O)O)cc2o1 82929310 WWQNCPOHAHANSU-UHFFFAOYSA-N 205.213 1.632 0 40 BDAB CC(=O)N1CCC[C@@H](CN2CCC(C)CC2)C1 89929963 HKQHAESPQHGZSS-AWEZNQCLSA-N 238.375 1.977 0 40 BDAB COC(=O)C[C@H](C)C(=O)N[C@@H](C)C(C)(C)C 84636901 GELWZQVKCBYMRP-IUCAKERBSA-N 229.320 1.736 0 40 BDAB CCCc1nnsc1C(=O)Nc1cnoc1 75170848 ZUOMESIGDVNTON-UHFFFAOYSA-N 238.272 1.731 0 40 BDAB COC(=O)c1ccccc1NC(=O)/C=C(\C)N 227163468 ZHZKWWHNHLMWIG-BQYQJAHWSA-N 234.255 1.274 0 40 BDAB NCc1cccc(N2CCCOC2=O)c1 41054554 IHXPLGFUXBRZCD-UHFFFAOYSA-N 206.245 1.492 0 40 BDAB CCn1nc([C@@H](O)C2(CN)CCC2)cc1C 85395987 GFHNXVALQIENKN-LLVKDONJSA-N 223.320 1.374 0 40 BDAB OCc1ccc(-c2nn3cnnc3s2)cc1 41126806 BAXAISLZVGYLPQ-UHFFFAOYSA-N 232.268 1.345 0 40 BDAB CO[C@H]1CCNC[C@H]1Cc1cccc(F)c1 221731163 BATOXWCYRQWBLC-YPMHNXCESA-N 223.291 1.993 0 40 BDAB CCn1ncc(CN(C)C[C@H](N)C(C)C)c1C 96523745 QQPJEGVWDWBYPG-ZDUSSCGKSA-N 238.379 1.627 0 40 BDAB O=S(=O)(NC1CCC(F)(F)CC1)C1CC1 335240195 WAHSKOBMFSTMND-UHFFFAOYSA-N 239.287 1.646 0 40 BDAB COCCC(=O)NC[C@@]1(C)CCCC[C@H]1O 96450830 OUSKBEOAWWZVKN-ZYHUDNBSSA-N 229.320 1.080 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3ccncc3)C[C@H]2O1 96062541 MCEWTIFNNWOCSQ-WCFLWFBJSA-N 246.310 1.721 0 40 BDAB CC(C)(C)OC(=O)c1sc(N)nc1C(=O)O 98088173 HFKARTWRVNPGGL-UHFFFAOYSA-N 244.272 1.379 0 40 BDAB COC(=O)[C@@H]1c2ccsc2CCN1C(C)=O 90608598 JBEAOLCBIHPKTJ-JTQLQIEISA-N 239.296 1.367 0 40 BDAB CC1(C)[C@@H](O)C[C@H]1NCc1ccncc1F 334735938 XLFRCRPCQIZEIN-MNOVXSKESA-N 224.279 1.470 0 40 BDAB O[C@H]1CCc2cnn(C3CCCC3)c2C1 336162793 POHPBXNRAWSCTP-NSHDSACASA-N 206.289 1.848 0 40 BDAB C[C@@H]1CO[C@@]2(CCN(C(=O)[C@H]3CCCO3)C2)C1 253599177 NFQAMYZNCIAJMM-LOWVWBTDSA-N 239.315 1.193 0 40 BDAB NS(=O)(=O)c1ccc(-c2ccccc2)nc1 604941651 SVOMGNYZKJFONI-UHFFFAOYSA-N 234.280 1.396 0 40 BDAB CCCn1nc(C)cc1CNCCN(C)C 256054796 XVLOFPMPHQPQEZ-UHFFFAOYSA-N 224.352 1.253 0 40 BDAB CNC(=O)c1cc2ccccc2oc1=O 193698 ROYKLNLSUGUDKI-UHFFFAOYSA-N 203.197 1.153 0 40 BDAB C=CC(=O)N1CCCC[C@@H]1CC(=O)OC 38026714 DSIOHAWVMIDEFM-SECBINFHSA-N 211.261 1.117 0 40 BDAB O=C(CC[C@H]1CCCO1)NCc1ccco1 46111597 QRMKPGXVVKEEOS-SNVBAGLBSA-N 223.272 1.855 0 40 BDAB O=S(=O)(c1ccccc1F)C(F)F 47840149 FHJHSNGZQYRXDX-UHFFFAOYSA-N 210.176 1.822 0 40 BDAB in-vitro O=C1NC[C@]2(CCCN(Cc3ccccc3)C2)O1 88538446 XWOUJFZTWAVCMX-AWEZNQCLSA-N 246.310 1.761 0 40 BDAB in-vitro CCCc1nc(CN[C@H](C)[C@H]2CCOC2)no1 195567072 BOETUEIXFUMWFH-ZJUUUORDSA-N 239.319 1.537 0 40 BDAB CCNC(=O)N1CCC[C@H](C(F)(F)F)C1 135852983 KAWTVRJBXXCEGP-ZETCQYMHSA-N 224.226 1.990 0 40 BDAB Cc1noc(-c2cccn3c(C)nnc23)n1 1888879078 WLHRKDYLNCWZED-UHFFFAOYSA-N 215.216 1.396 0 40 BDAB CCOC(=O)CCc1cccc(C(=O)O)c1 21993263 ASRCHPWZOMNVMH-UHFFFAOYSA-N 222.240 1.881 0 40 BDAB in-vitro CC(C)[C@H](O)[C@@](C)(O)CC[C@@H](CO)C(C)C 13404659 JHCIOLXJEDAKNO-AVGNSLFASA-N 232.364 1.799 0 40 BDAB CCCCS(=O)(=O)Nc1ccccc1N 20157003 MEEXLGLPCRNLRI-UHFFFAOYSA-N 228.317 1.811 0 40 BDAB O=C(COc1ccc2c(c1)CCC2)N1CCC1 12926192 OGWKXGQYUBXWSS-UHFFFAOYSA-N 231.295 1.786 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1cccs1 40539727 KAFHEDHOIDJWOE-ZETCQYMHSA-N 236.239 1.980 0 40 BDAB CN(C)C(=O)[C@@H]1CCCCN1Cc1ccncc1 257205443 AZBHVQYNKXQCEH-ZDUSSCGKSA-N 247.342 1.524 0 40 BDAB C[C@H]1c2cccn2CCN1C(=O)n1ccnc1 32891621 WLFBBTDPWQFBQT-JTQLQIEISA-N 230.271 1.730 0 40 BDAB O=C(O)/C=C/C(=O)NC12CC3CC(CC(C3)C1)C2 1728523 PEJLLAYEHDKJKZ-OWOJBTEDSA-N 249.310 1.712 0 40 BDAB Cc1cc(C)cc(OCCN2CCN(C)CC2)c1 40465698 VPAGCYFJORNABF-UHFFFAOYSA-N 248.370 1.930 0 40 BDAB Fc1ccc(-c2ccnc3nncn23)cc1 20731331 JLYAKBPZADWAOC-UHFFFAOYSA-N 214.203 1.930 0 40 BDAB CCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 32795144 FGUGFXGTPGOCPV-LLVKDONJSA-N 248.330 1.219 0 40 BDAB O=C(NCC1CC1)Nn1cnc2ccccc21 32779676 XPFGPDMEEJLLCJ-UHFFFAOYSA-N 230.271 1.699 0 40 BDAB CCc1nccnc1-c1cc(C(=O)O)no1 1857793989 LYVOEBZLJGUVHC-UHFFFAOYSA-N 219.200 1.392 0 40 BDAB CC(=O)N1C[C@H](C)O[C@@H]1c1ccccc1 182894 BUAXCOXAZHGJSB-JOYOIKCWSA-N 205.257 1.952 0 40 BDAB COc1ccc2c(c1)C(=O)CC1(CCNCC1)O2 11849207 JMBDKWSDPYSSMG-UHFFFAOYSA-N 247.294 1.783 0 40 BDAB NCCc1cc2ccc(F)cc2[nH]c1=O 11980308 DRONQCPJQAHZJW-UHFFFAOYSA-N 206.220 1.168 0 40 BDAB Cc1n[nH]cc1CN[C@H](C)Cn1cccn1 37155860 LTJMABAOHZRTMN-SECBINFHSA-N 219.292 1.093 0 40 BDAB COC(=O)c1ncn(Cc2ccccc2)n1 76607977 MEYCNTRPZNJCBA-UHFFFAOYSA-N 217.228 1.113 0 40 BDAB Cc1nc(Cl)cc(N(C)CC[C@@H](C)O)n1 78416514 WOWGYWNPNHEZOH-SSDOTTSWSA-N 229.711 1.646 0 40 BDAB CCOC(=O)Cc1c[nH]c2ccc(N)cc12 1692072 BXMXWGQSLJGYTP-UHFFFAOYSA-N 218.256 1.856 0 40 BDAB Cn1cccc1C(=O)NCCc1ccncc1 78954527 QZYIDGMDFAECIR-UHFFFAOYSA-N 229.283 1.393 0 40 BDAB CC(=O)OCCOc1ccc(C(C)=O)cc1 2522782 KEONNVSUEWQGQT-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB CC[C@@H](C)NC(=S)NC(=O)c1ccco1 3257761 XGVGSSFDWOLADP-SSDOTTSWSA-N 226.301 1.682 0 40 BDAB Cc1cc2oc(=O)cc(C)c2cc1OCC(N)=O 6796963 NMVXMDZXOKAITI-UHFFFAOYSA-N 247.250 1.274 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)c1ccsc1 21959238 GBAMZRZITKSJEC-SECBINFHSA-N 239.296 1.827 0 40 BDAB N#CNC(=N)Nc1ccc(Br)cc1 58836445 RPQGGJDWIWUPQL-UHFFFAOYSA-N 239.076 1.866 0 40 BDAB CC(C)C(=O)NC(=S)NCc1ccco1 9140919 JBRRYIDWSZETIP-UHFFFAOYSA-N 226.301 1.426 0 40 BDAB NC(=O)[C@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1 103855730 YSRXJBJFDSFBBK-CYDGBPFRSA-N 234.343 1.396 0 40 BDAB COc1ccccc1[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1O 57467100 ZIUHFKNTAABPLR-GASQSECBSA-N 233.311 1.664 0 40 BDAB CNC(=O)c1nn(-c2ccccc2)cc1OC 23641409 XVUSBFWDHGSRPB-UHFFFAOYSA-N 231.255 1.241 0 40 BDAB CS(=O)(=O)Cc1cnc(Cl)s1 1393662 VFNPRMLMXYARFN-UHFFFAOYSA-N 211.695 1.341 0 40 BDAB CC[C@@H]1CN(c2ccccc2C(=O)O)CCN1 54965288 WKWLBSGBDPDBNB-SNVBAGLBSA-N 234.299 1.573 0 40 BDAB C[C@@H](NC(=O)c1cccs1)c1cnn(C)c1 27919064 LVVVERMTXZBTSJ-MRVPVSSYSA-N 235.312 1.973 0 40 BDAB COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 1758735 WUWJERLEICWRAV-UHFFFAOYSA-N 211.217 1.205 0 40 BDAB C[C@@H]1CCCC[C@H]1Nc1ccc2nnnn2n1 12851041 KXZLZKQTTSPOOE-RKDXNWHRSA-N 232.291 1.510 0 40 BDAB CCC(=O)NCc1ccnc(N(C)C)c1 36393483 ACMMDUWFBCRISS-UHFFFAOYSA-N 207.277 1.174 0 40 BDAB CC1(C)COC(=O)CCCCC(=O)OC1 2516948 YXVYDRRQLYLXJF-UHFFFAOYSA-N 214.261 1.673 0 40 BDAB in-vitro Cc1cccc(C)c1NCC(=O)N1CCNC1=O 48406953 YFUAOTMQXMEIQN-UHFFFAOYSA-N 247.298 1.267 0 40 BDAB O=C(O)c1nn(CC(F)(F)F)cc1Cl 13747843 XNUPYEQBUFJBPP-UHFFFAOYSA-N 228.557 1.797 0 40 BDAB Cc1ccccc1C(=O)N1CCN[C@@H](C)C1 62608757 FQKXQGRMNAHYBN-NSHDSACASA-N 218.300 1.429 0 40 BDAB CCc1nonc1NC(=O)c1cccs1 6743393 QQQQWVLBACHGST-UHFFFAOYSA-N 223.257 1.946 0 40 BDAB COC(=O)c1ccc(C)c(C(=O)OC)c1 5781783 MTDRWWFCMSDTBL-UHFFFAOYSA-N 208.213 1.568 0 40 BDAB COc1c(C[C@@H](C)N)cc2c(c1OC)OCO2 15084403 UQXNREZPUUGSKM-SSDOTTSWSA-N 239.271 1.322 0 40 BDAB COC(=O)CCc1nc2ccccc2c(=O)[nH]1 17060318 WDNPPALEONMOLT-UHFFFAOYSA-N 232.239 1.029 0 40 BDAB COc1cnc(F)cc1Br 90411361 VEQXSGQTEIZDEJ-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB in-vitro Cc1nc(C)n(CCC(=O)Nc2cccnc2)n1 8714398 JDHXXTYRSXFOJJ-UHFFFAOYSA-N 245.286 1.319 0 40 BDAB Cc1nnc([C@H](CC(=O)O)c2ccccc2)o1 19784242 NVOUSJGEBADXGD-SNVBAGLBSA-N 232.239 1.985 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1/C=N/NO 71618073 FOSCDBFJXJOAFW-XAPLUZPNSA-N 229.280 1.351 0 40 BDAB COC(=O)CN(C(=O)CC(C)C)C1CCCC1 95417361 KCOUHYOAXIZTJW-UHFFFAOYSA-N 241.331 1.977 0 40 BDAB CCc1[nH]nc(NC(=O)[C@@H](C)OC)c1C 83817382 GGXMTIDQDAZNMZ-SSDOTTSWSA-N 211.265 1.254 0 40 BDAB Cn1cccc(NC(=O)CCc2ccco2)c1=O 71905504 ZXNYABXYQBQHCR-UHFFFAOYSA-N 246.266 1.550 0 40 BDAB O=C(O)Cc1ccccc1O[C@@H]1CCOC1 75150410 VHMHSFZONFBJEB-SNVBAGLBSA-N 222.240 1.481 0 40 BDAB OC[C@H](O)CSCc1noc2c1CCCC2 89819196 DNSHXHFQRWPHFI-QMMMGPOBSA-N 243.328 1.140 0 40 BDAB CNC(=O)c1cccc(OC(=O)CSC)c1 75575252 QHMMSDQEJTUGOR-UHFFFAOYSA-N 239.296 1.315 0 40 BDAB CN(Cc1ccccn1)C(=O)C1(N)CCCC1 37616156 AAIFMXDGKOLJKB-UHFFFAOYSA-N 233.315 1.312 0 40 BDAB Cc1ccc(C2(O)CCN(CCO)CC2)cc1 72344659 ZFTOAFAOZDUKGE-UHFFFAOYSA-N 235.327 1.271 0 40 BDAB O[C@]1(CCc2ccccc2)CCCNC1 72275955 VDJQZFHZIAWZAZ-ZDUSSCGKSA-N 205.301 1.734 0 40 BDAB CC1CCN(C(=O)Nc2cnsn2)CC1 33728661 CBSLMERBKODSKC-UHFFFAOYSA-N 226.305 1.802 0 40 BDAB N[C@@H]1CCC[C@@H]1NCc1ccc2c(c1)OCO2 218871794 SWMLYUSDTCZHHV-MNOVXSKESA-N 234.299 1.385 0 40 BDAB Fc1cccc2c1COC21CCNCC1 38435254 OHPPDBDWDSCFDD-UHFFFAOYSA-N 207.248 1.935 0 40 BDAB CC(C)(O)C(C)(C)NC(C)(C)C(C)(C)O 30834234 SBEJTZMEWPNFGA-UHFFFAOYSA-N 217.353 1.675 0 40 BDAB CC(C)(C)c1nccc(N2CCNCC2)n1 71491408 OYJKZQZZTGAPDE-UHFFFAOYSA-N 220.320 1.184 0 40 BDAB O=S(=O)(c1cnccc1S)N1CCCC1 72210648 SCOXZEQYDRWPBV-UHFFFAOYSA-N 244.341 1.155 0 40 BDAB Cc1ccc(N2C[C@H](C(=O)O)CC2=O)c(O)c1 45953738 MPEGXTFPEAEOJC-MRVPVSSYSA-N 235.239 1.138 0 40 BDAB O=C(O)c1ccnc2c(Br)[nH]nc12 220793772 LIJDPYXJHYUYJL-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB COc1cccc(-n2ccnc2C=O)c1 82381848 TXJFCERCEVLTQQ-UHFFFAOYSA-N 202.213 1.693 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2ccc(Cl)cc2)C1 225609194 YERUOLXDZSNEDO-CMPLNLGQSA-N 225.719 1.978 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)CCCCCCN 82048600 YMBWPWAWAGVECD-SNVBAGLBSA-N 230.352 1.565 0 40 BDAB Cn1nccc1Cc1ccc(C(=O)O)o1 85392224 SKKNQNMARQOUAP-UHFFFAOYSA-N 206.201 1.302 0 40 BDAB O=C1C[C@@H](c2ccccc2)C2(CCNCC2)N1 96261175 SMRADQIATRNKRA-LBPRGKRZSA-N 230.311 1.412 0 40 BDAB CCOC(=O)/C=C1\C[C@@H]2CCCCN2O1 96526927 VCDVRBBSGAUCRC-WKMLFNHBSA-N 211.261 1.623 0 40 BDAB COC(=O)C(=O)c1ccc(F)c(Cl)c1 95729538 CCHURHNOLVASTG-UHFFFAOYSA-N 216.595 1.835 0 40 BDAB NC(=O)c1ccc(F)cc1OC(F)(F)F 91252287 MNJBQYPDEXYTJF-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB CCOc1c(C)cccc1CNC[C@@H](C)O 95094843 KCDOGHSXBWHCTO-LLVKDONJSA-N 223.316 1.864 0 40 BDAB C[C@H](CNc1ccccn1)N1CCOC[C@H]1C 248024280 VQUWFVMPQYWEHW-VXGBXAGGSA-N 235.331 1.603 0 40 BDAB CN1CCC[C@H]1c1ccnc2nccn12 257325993 WVHZAVDZASMQMQ-VIFPVBQESA-N 202.261 1.496 0 40 BDAB CCN1CC[C@H](c2cc(O)cc(C)n2)C1 257287973 PSGNGWJSYJQNKY-JTQLQIEISA-N 206.289 1.905 0 40 BDAB O=C(O)c1nsnc1NC1CCCCC1 257197641 FLDSNRUBCHWWQI-UHFFFAOYSA-N 227.289 1.981 0 40 BDAB CCOC(=O)[C@@H]1CNC[C@@H]1c1cccc(O)c1 259388536 AFAUMTTXQAOWAJ-VXGBXAGGSA-N 235.283 1.258 0 40 BDAB Cn1cc(C(=O)N2CCC=C(F)C2)cn1 272142943 UUIDHWVRSWWYKM-UHFFFAOYSA-N 209.224 1.119 0 40 BDAB CCc1noc([C@@H]2CCCn3nccc32)n1 818285254 GOAULQJVWOXCLV-MRVPVSSYSA-N 218.260 1.754 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)CC(C)C)C2 575405315 SAIMLYOOWLGTCO-LLVKDONJSA-N 241.331 1.439 0 40 BDAB c1c[nH]c(-c2nccnc2C[C@H]2CCNC2)n1 585178890 CYMRNCLNZVMJKC-SECBINFHSA-N 229.287 1.019 0 40 BDAB Cc1ccc(CN(C)C(=O)[C@H]2CCCO2)o1 47466109 BNLQKULOACSYEU-LLVKDONJSA-N 223.272 1.725 0 40 BDAB CN1C[C@@H]2CNC[C@@H]2[C@@H]1c1ccccc1 71373447 LEIAGDQCKRSLTQ-AVGNSLFASA-N 202.301 1.509 0 40 BDAB in-vitro N[C@H]1CC[C@@H](C(=O)N2Cc3ccccc3C2)C1 91546464 BUANGQNRIZHFLG-MFKMUULPSA-N 230.311 1.656 0 40 BDAB O=C(c1cccc2cc[nH]c12)N1CCCO1 97370234 RZBFKIDBTXWVHN-UHFFFAOYSA-N 216.240 1.945 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)C[C@@H]1C(=O)O 98091542 HTEKKPRKMGEXAE-JGVFFNPUSA-N 247.266 1.809 0 40 BDAB CCn1nc(N)cc1NC(=O)OC(C)(C)C 1548918734 FWBGJZOXOMOXEA-UHFFFAOYSA-N 226.280 1.832 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CN)C1 210402671 IYUNZGFZFQUWDU-UWVGGRQHSA-N 228.336 1.886 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)CC2(CNC2)C1 606301721 YQUGCAJWBRSDIW-VIFPVBQESA-N 244.310 1.555 0 40 BDAB CC(=O)O[C@@H]1CC[C@@]2(C)OC(=O)C[C@@H]2C1 5465004 FSCYTWMKSREIAW-IQJOONFLSA-N 212.245 1.424 0 40 BDAB CC(=O)N1c2ccccc2C(C)(C)[C@@H]1O 5602186 DJMOOHAEAPUGNZ-NSHDSACASA-N 205.257 1.649 0 40 BDAB CCC[C@](C)(O)c1cc(C(=O)OCC)no1 12419270 VSERZUANHNOIPV-NSHDSACASA-N 227.260 1.859 0 40 BDAB COC(=O)CC1CCN(CC2CC2)CC1 15423831 ZSCNNUUNIZNJEV-UHFFFAOYSA-N 211.305 1.672 0 40 BDAB C[C@@H](O)CN(C)C(=O)Nc1ccccc1 16576400 OWJSGOWSTVYYAA-SECBINFHSA-N 208.261 1.531 0 40 BDAB C/C=C(/C)C(C(=O)OCC)C(=O)OCC 16951875 PEOYDDSUGYIYGS-YVMONPNESA-N 214.261 1.695 0 40 BDAB Cc1cc(NC(=S)NC(=O)C(C)(C)C)no1 16284058 PDGWPSHAVJPWFK-UHFFFAOYSA-N 241.316 1.842 0 40 BDAB Cc1cc(-c2ncc[nH]2)nc([C@H]2CCCNC2)n1 205696035 JQKSHSGZLKEAHT-JTQLQIEISA-N 243.314 1.642 0 40 BDAB CCNC(=O)c1cn(-c2ccc(OC)cc2)nn1 929163592 CQRWUDMZWMWZHY-UHFFFAOYSA-N 246.270 1.026 0 40 BDAB C[C@H]1CN(Cc2nnsc2Cl)C[C@@H](C)O1 35164715 QPDPVSSHPXSABO-KNVOCYPGSA-N 247.751 1.801 0 40 BDAB Cc1cnn(-c2cc(C3CC3)ncn2)c1 1775985984 NFPCWNFTUQSNFJ-UHFFFAOYSA-N 200.245 1.848 0 40 BDAB CNC(=O)C1CCN(CCc2ccccc2)CC1 48417292 IIWARXYJVCAWLA-UHFFFAOYSA-N 246.354 1.687 0 40 BDAB O=C(O)/C=C/C(=O)O[C@H]1C[C@@H]2CC[C@@H]1C2 100006749 LYWHMRGFYPLVAT-FNIGLHSCSA-N 210.229 1.359 0 40 BDAB O=C(O)c1ccc2nc(-c3ccco3)nn2c1 84019020 PSIUQJCUBSBTQY-UHFFFAOYSA-N 229.195 1.688 0 40 BDAB OCCNc1cccc(Br)c1 20051887 LNDNQRFPYAVKMQ-UHFFFAOYSA-N 216.078 1.853 0 40 BDAB c1cnn(-c2ccc(CN3CCOCC3)cc2)c1 40465965 JQBPIKFKBWDASG-UHFFFAOYSA-N 243.310 1.705 0 40 BDAB O=C(NCC(F)(F)F)c1ccc2[nH]nnc2c1 40477468 DLRKGQRAPHMKHH-UHFFFAOYSA-N 244.176 1.250 0 40 BDAB CCN1C(=O)CCN(C(C)=O)c2ccccc21 268910 TXADLQYXCCOWCB-UHFFFAOYSA-N 232.283 1.796 0 40 BDAB C[C@@H]1CN(C(=O)c2ccco2)C[C@@H](C)O1 30007 RBAWFCACMYPMQX-RKDXNWHRSA-N 209.245 1.529 0 40 BDAB CCCN1CCC[C@@H]1C(=O)Nc1ccnn1C 102348010 KBWKLBNQKYMCNP-SNVBAGLBSA-N 236.319 1.233 0 40 BDAB C[C@@H]1CCCC[C@H]1N(C)C(=O)c1cccc[n+]1[O-] 52433009 WAPCGBXCAOMJBH-VXGBXAGGSA-N 248.326 1.971 0 40 BDAB CO[C@@]1(C)C(=O)N(C)[C@H]1c1ccccc1 1587213 WOOVUBIJEITYNW-CMPLNLGQSA-N 205.257 1.605 0 40 BDAB CCN(CC)C(=O)OCCN(C)C(C)C 1671854 BEUBXRBISLHDDB-UHFFFAOYSA-N 216.325 1.805 0 40 BDAB CCCCOC(=O)COC(=O)CCC 1729705 HPIYZRUOQOGMEY-UHFFFAOYSA-N 202.250 1.673 0 40 BDAB CCOc1cccc(NC(=O)CCOC)n1 78971627 HOQTYCMRIKRDIX-UHFFFAOYSA-N 224.260 1.455 0 40 BDAB CC[C@]1(C)O[C@@H](COC(N)=O)CS1 3613827 UWLKDGGLSVPEJT-POYBYMJQSA-N 205.279 1.340 0 40 BDAB CC1(C)[C@H](O)[C@](C)(Cl)[C@@H]2CC[C@H]1O2 3851542 BOAYGMNMNVZODR-CHIQAWFVSA-N 204.697 1.932 0 40 BDAB CN(C)CCCNC(=S)Nc1cccnc1 7065209 APJOJSRSMIYOEY-UHFFFAOYSA-N 238.360 1.320 0 40 BDAB CCc1nnc2c(NC)nc3ccccc3n12 7504136 MRUIYPXWAQFKJX-UHFFFAOYSA-N 227.271 1.882 0 40 BDAB CC(C)c1cccc(N[C@@H]2CC(=O)N(C)C2=O)c1 102181385 BAJZPHJGUSFOBS-GFCCVEGCSA-N 246.310 1.979 0 40 BDAB CCc1noc([C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)n1 103579054 CKDCCHBCDJEXHE-MFDQJXRNSA-N 234.255 1.622 0 40 BDAB C[C@H]1CN(Cn2ncn(C)c2=S)C[C@H](C)O1 21959015 DQOCTRXQVYPZTB-IUCAKERBSA-N 242.348 1.018 0 40 BDAB O=C(O)[C@H]1[C@@H]2CC3CC2[C@H](C3)[C@H]1C(=O)O 104074932 UFELTJJAMDGRLE-MHXZNSTDSA-N 210.229 1.064 0 40 BDAB CC/C=C(\C)C(=O)NCCCN1CCCC1=O 103423341 DBNOJVBDEHNFBS-IZZDOVSWSA-N 238.331 1.471 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)c1ccco1 27927090 MGVQQVIAWHEGBV-UHFFFAOYSA-N 219.244 1.882 0 40 BDAB CC(C)S(=O)(=O)Nc1cccc(O)c1 37657601 RMIFKVFWUVWZQE-UHFFFAOYSA-N 215.274 1.542 0 40 BDAB in-vitro C[C@@H]1CN([C@H](C(N)=O)c2ccccc2)C[C@@H](C)O1 24032275 DVXKHGUBWPDDAM-WZRBSPASSA-N 248.326 1.322 0 40 BDAB O=C(NCCc1ccc(F)cc1)c1cnccn1 1367566 IJUVNGGYLGLQDI-UHFFFAOYSA-N 245.257 1.588 0 40 BDAB CC[C@@H](C)[C@H](Nc1ncnc2[nH]cnc12)C(=O)O 1683947 DYJGDOBRQHPAGK-RQJHMYQMSA-N 249.274 1.264 0 40 BDAB biogenic COCC(=O)NCCOc1ccccc1C 55955265 FDZJCEDFYHQHDD-UHFFFAOYSA-N 223.272 1.136 0 40 BDAB Cn1cnnc1SCC(=O)c1ccco1 3217694 VMKPTBLTFREALT-UHFFFAOYSA-N 223.257 1.383 0 40 BDAB CNCc1cnn(-c2ccccc2)c1C 26340286 PYMKNYBFTGMBJN-UHFFFAOYSA-N 201.273 1.900 0 40 BDAB in-vitro O=C(O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 35347688 CULSPULJHWRVMC-LLVKDONJSA-N 249.266 1.294 0 40 BDAB N[C@H](CO)Cc1ccc(C(F)(F)F)cc1 44463792 UKNGRZBFRVEPGN-VIFPVBQESA-N 219.206 1.568 0 40 BDAB COc1ccc(C(=O)NC2CCCC2)cc1N 20155941 PCLYCIWMEBRKIT-UHFFFAOYSA-N 234.299 1.950 0 40 BDAB CN(c1ccc2nnnn2n1)C1CCCCC1 12793809 DXSYWEBKGUTMAJ-UHFFFAOYSA-N 232.291 1.288 0 40 BDAB Cc1ccc(CNC(=O)c2ccon2)cc1 48310727 WVTLKLVFQCDGHZ-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB CCC[C@@H](N)C(=O)N[C@@H](C)c1cccnc1 36873259 ANNWVDZUVCNFRL-GXSJLCMTSA-N 221.304 1.386 0 40 BDAB CSc1n[nH]c(N)c1-c1nc(C)no1 62710829 KOXVIDBJRUECLJ-UHFFFAOYSA-N 211.250 1.072 0 40 BDAB Cc1ccc(N2C(=O)N=C(O)C2=O)c(C)c1 36924144 MBBYXQUIBXIEHL-UHFFFAOYSA-N 218.212 1.727 0 40 BDAB in-vitro Cn1ncc2c1CCC[C@@H]2NC(=O)NCC1CC1 48464440 IWPFJLKYIFMZET-NSHDSACASA-N 248.330 1.507 0 40 BDAB CCC(CC)NS(=O)(=O)c1c(C)noc1C 13071268 KWNCPYVASJXAMI-UHFFFAOYSA-N 246.332 1.758 0 40 BDAB CCN(CC)c1ccc([C@H]2C[C@]2(N)C(=O)O)cc1 62712910 XAWUGKKVGXLGLS-TZMCWYRMSA-N 248.326 1.802 0 40 BDAB COc1ccc2[nH]c3nc(S)nnc3c2c1 18059492 UAWGLVVYZAUQDR-UHFFFAOYSA-N 232.268 1.803 0 40 BDAB C[C@H](NCCn1cccn1)c1nc(C2CC2)no1 69846460 RKKNPYZSDOOESX-VIFPVBQESA-N 247.302 1.494 0 40 BDAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)n1cccn1 6343019 OSMWZCZLRCBONG-RKDXNWHRSA-N 220.228 1.190 0 40 BDAB CC(C)N(C(=O)CSc1ncn[nH]1)C(C)C 5736902 JLAZNLCKFPRTHJ-UHFFFAOYSA-N 242.348 1.542 0 40 BDAB COc1cc(CC(=O)O)c(OC)c2c1OCO2 15106260 ZTXRVYMRIMMCML-UHFFFAOYSA-N 240.211 1.060 0 40 BDAB O=C1CCN(C(=O)CCc2ccccc2)CC1 19470654 ZSVVFDHOQJEHJQ-UHFFFAOYSA-N 231.295 1.811 0 40 BDAB CC(C)C[C@H](O)CNC(=O)c1ccncc1 96475393 BXMDCBQBISDQMS-NSHDSACASA-N 222.288 1.218 0 40 BDAB CCCCOC(=O)CNC(=O)[C@@H]1C[C@H]1C 71802071 FPZJCAOTBSIXRL-RKDXNWHRSA-N 213.277 1.102 0 40 BDAB CC(C)CNC(=O)[C@H](C)NC(=O)C1CCC1 84544293 FLFFGLNGLIYRBW-VIFPVBQESA-N 226.320 1.063 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCCC1=O 95829668 IVXFXTPGIXURKS-IUCAKERBSA-N 243.303 1.505 0 40 BDAB O=C1CN[C@@H]2CCCc3cccc(c32)N1 88611587 ABRFGHAQPJMYTC-SECBINFHSA-N 202.257 1.606 0 40 BDAB in-vitro CN(C(=O)NCCCC(C)(C)CO)C1CC1 89761661 YJTLLNCMNCITSX-UHFFFAOYSA-N 228.336 1.589 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)c1ccc(Cl)o1 89938603 ZYWTUVXTHCDHLJ-QMMMGPOBSA-N 242.706 1.709 0 40 BDAB CCN1CCC2(CC1)C(=O)Nc1ccccc12 33824259 NMQXSMRPHNDIOB-UHFFFAOYSA-N 230.311 1.992 0 40 BDAB CCOC(=O)c1cc2c(cc1N)OCCO2 36612215 HHFKMTGYJADMCK-UHFFFAOYSA-N 223.228 1.217 0 40 BDAB CSC1(CNC2=NCCCCN2)CCC1 521396925 GZXRTXICCPRGGV-UHFFFAOYSA-N 227.377 1.601 0 40 BDAB CCN1C(=O)/C(=C/C=C/c2ccco2)NC1=S 210129493 ORUIIBVEJGBDOB-JEFLAVHQSA-N 248.307 1.913 0 40 BDAB Cc1conc1-n1nc2ccccc2nc1=O 34925147 QEUUEGVZMCRJQN-UHFFFAOYSA-N 228.211 1.077 0 40 BDAB c1cc(N2CCNCC2)ncc1[C@H]1CCCCN1 72216295 PBXGSBWLQKLVMC-CYBMUJFWSA-N 246.358 1.306 0 40 BDAB N[C@H]1CCC2(CCC1(F)F)OCCO2 1535645638 MIZWSEQVPROKPG-ZETCQYMHSA-N 207.220 1.266 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NC1CCCCCC1 38717381 UJAHQMLJGQPZRH-JTQLQIEISA-N 240.347 1.740 0 40 BDAB NC(=O)c1cc(OCc2ccccc2)no1 31776777 XUBOLBMRRXDGFV-UHFFFAOYSA-N 218.212 1.353 0 40 BDAB Cc1nc(N(C)C)cc(C2(C)CCNCC2)n1 72344517 ROTRJAOHYHMCDD-UHFFFAOYSA-N 234.347 1.492 0 40 BDAB CCCCOc1cc(C(=O)OCC)[nH]n1 72209349 VBAFJBIGIWDWSS-UHFFFAOYSA-N 212.249 1.765 0 40 BDAB Brc1ncccc1[C@@H]1CO1 217528598 QBUZOKXRPKTHGP-LURJTMIESA-N 200.035 1.915 0 40 BDAB COC(=O)[C@]12C=C[C@H](O1)c1ccccc12 135758986 UIGDBIZVIJCOFX-CMPLNLGQSA-N 202.209 1.696 0 40 BDAB NC(=O)COc1ccc(NC(=O)C2CCC2)cc1 44698787 DNVOPCOGMYBZAC-UHFFFAOYSA-N 248.282 1.289 0 40 BDAB Cc1ccc(C[C@H](C(=O)O)N(C)C)cc1 41215792 GSYAJUGJYKWTTL-LLVKDONJSA-N 207.273 1.552 0 40 BDAB C[C@@H](CN)C1CN(C(=O)OC(C)(C)C)C1 82967290 ZBJRXENQXZFEFN-QMMMGPOBSA-N 214.309 1.448 0 40 BDAB CCN(Cc1ccccc1)[C@H]1CCNC1 42783324 VJSDETCBJFSOJU-ZDUSSCGKSA-N 204.317 1.870 0 40 BDAB CCC(=O)NCCCN1CCC[C@@H](C)C1 46959894 DOJBJNNNMVSMSP-LLVKDONJSA-N 212.337 1.635 0 40 BDAB Cn1c([C@H]2CCNC2)nc2ccccc21 49171144 CKSXZUWFZSESJG-VIFPVBQESA-N 201.273 1.650 0 40 BDAB CC(C)(C)OC(=O)Nc1cncc(CCO)c1 228908088 RNNMNXMQMMPNOF-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB CCN(CC)CCNC(=O)c1ccsc1 48354005 UBWPHZDRIRHTKB-UHFFFAOYSA-N 226.345 1.820 0 40 BDAB S=C(NCc1ccccn1)Nc1cccnc1 197483443 WEUFMPHBGSSLDK-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB Nc1[nH]nc2c1[C@@H](c1ccco1)CC(=O)N2 225972085 XKVIKICRDXKABD-RXMQYKEDSA-N 218.216 1.059 0 40 BDAB CN(Cc1ccon1)C(=O)c1cc(F)c[nH]1 334446731 HOOTXOGIXRNERS-UHFFFAOYSA-N 223.207 1.414 0 40 BDAB CC(=O)Cn1ccc(C(F)(F)F)cc1=O 335065466 WIJMFKVQQJJQLQ-UHFFFAOYSA-N 219.162 1.456 0 40 BDAB CN1CC[C@H](N)[C@@H](Cc2ccccc2)C1 238333000 DPPPALZSPFEMNV-STQMWFEESA-N 204.317 1.508 0 40 BDAB CNC(=O)c1c2nc(C(C)C)nc(N)c2cn1C 96524218 VLJJELSVZJRJBI-UHFFFAOYSA-N 247.302 1.034 0 40 BDAB CC(C)C(=O)N1CC[C@@]2(CCN2CC2CC2)C1 96228669 QRXWRNDYILCRHC-CQSZACIVSA-N 236.359 1.729 0 40 BDAB C[C@@H]1C[C@@H]2CCCC[C@H]2N1CCOCCO 245281198 AEKYJAVJPHURDG-FRRDWIJNSA-N 227.348 1.648 0 40 BDAB Cc1nc(NC(=O)/C=C/C(=O)O)sc1C 6254957 NLPJFIDVGGRSEB-ONEGZZNKSA-N 226.257 1.339 0 40 BDAB C[C@H]1C[C@@H](CN)CN1Cc1ccccc1 82164333 BIDKDUYMXXPICF-AAEUAGOBSA-N 204.317 1.856 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)N[C@@H](CC(=O)O)c1ccccc1 13224133 ZQGGISHTBSBBQS-WCQGTBRESA-N 247.294 1.975 0 40 BDAB Cn1nccc1C(=O)N1Cc2ccccc2C1 105976274 JKHBBIBUINMECT-UHFFFAOYSA-N 227.267 1.576 0 40 BDAB CCOC(=O)c1nc(C2CC2)ccc1N 91297527 GJGOGRSEMGUCDS-UHFFFAOYSA-N 206.245 1.718 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)CC[C@@H]1C(=O)O 95627093 NYIZAJLUNOQXFW-MRVPVSSYSA-N 243.259 1.040 0 40 BDAB in-vitro Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H]3C2)cc1 96054939 HRDKTIWCUHCLRR-ZIAGYGMSSA-N 245.322 1.642 0 40 BDAB c1cnc(N[C@@H]2CCC[C@H]3OCC[C@H]23)cn1 95966073 RLOVSULUEVQHBV-GMTAPVOTSA-N 219.288 1.846 0 40 BDAB Cc1cccc(N2CCC[C@](C)(O)C2)n1 97095803 DEFFQAXTEVALCQ-LBPRGKRZSA-N 206.289 1.741 0 40 BDAB O=C1C[C@@H](c2cc3ccccc3o2)C(=O)N1 1888853494 NWENAEBYBOVVKZ-QMMMGPOBSA-N 215.208 1.563 0 40 BDAB CS(=O)(=O)N1[C@H]2CC[C@H]1c1ccccc12 265785667 LEUSQUXERCWFOG-QWRGUYRKSA-N 223.297 1.838 0 40 BDAB COCCCNCCC(=O)OC(C)(C)C 5066341 PSPJFWWDBUNXOF-UHFFFAOYSA-N 217.309 1.344 0 40 BDAB CC[C@@](NC(C)=O)(C(=O)O)c1ccc(F)cc1 11919449 RKXNGEAGDIWSPW-LBPRGKRZSA-N 239.246 1.652 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)N1CCCCCC1 13529436 YRLGNCQASLTTNG-QWRGUYRKSA-N 212.337 1.762 0 40 BDAB Cc1ccc2cn[nH]c2c1NC(N)=S 13571654 LQPCWEQFFNPLCK-UHFFFAOYSA-N 206.274 1.527 0 40 BDAB O=C(O)Cc1ccc2cnccc2c1[N+](=O)[O-] 202113246 YSQNEBVMVZUDHM-UHFFFAOYSA-N 232.195 1.770 0 40 BDAB C[C@@]1(C(=O)O)CC(c2cccnc2)=NO1 205587596 IDFZOKSVTUTJCF-JTQLQIEISA-N 206.201 1.049 0 40 BDAB O=C(CC1CCCC1)N1CC[C@H](n2nccn2)C1 253472617 NWWVCOWVNAZPLQ-LBPRGKRZSA-N 248.330 1.632 0 40 BDAB O=C1Nc2ncccc2[C@@H]1C(F)(F)F 575441152 KDILGCJYYALTEZ-YFKPBYRVSA-N 202.135 1.680 0 40 BDAB CC(C)CNC(=S)NCCN1CCCCC1 4216834 OBWREWNNFDJLRK-UHFFFAOYSA-N 243.420 1.592 0 40 BDAB COc1ccnc(N2CCC[C@@H](CF)C2)n1 882800676 JDHXWNXNKJRNKS-VIFPVBQESA-N 225.267 1.671 0 40 BDAB CN(C(=O)c1cncc(F)c1)[C@@H]1CC[C@@]1(C)O 1776009472 OJFCFOZXKIAHEO-ZYHUDNBSSA-N 238.262 1.206 0 40 BDAB O=C(NCCCn1cccn1)c1cccnc1 27928377 LRNLDLUDPVGRRL-UHFFFAOYSA-N 230.271 1.098 0 40 BDAB CCn1cc(CN(C)C(=O)c2ccccn2)cn1 28222089 VKQUEXKJBYQOMS-UHFFFAOYSA-N 244.298 1.570 0 40 BDAB CC(C)(CO)[C@H](O)c1ccccc1[N+](=O)[O-] 36421135 NMUDBOXSBDQSQB-SNVBAGLBSA-N 225.244 1.647 0 40 BDAB Cc1occc1C(=O)NCCCN1CCCC1 40465498 XHIHGPHOOIBQOB-UHFFFAOYSA-N 236.315 1.804 0 40 BDAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1 313537 SETKJHJVXCHLJU-UHFFFAOYSA-N 246.310 1.872 0 40 BDAB CC(=O)NS(=O)(=O)c1ccc2ccccc2c1 335829 HSBCMZVCOIWDLZ-UHFFFAOYSA-N 249.291 1.665 0 40 BDAB CC[C@H](Sc1nc2ccccc2[nH]1)C(N)=O 60371120 PPIJLNIDGAHVHV-VIFPVBQESA-N 235.312 1.919 0 40 BDAB Cc1ccccc1CS(=O)(=O)CCC(=O)O 260458 NLTFRALRLMCOLH-UHFFFAOYSA-N 242.296 1.385 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CCOC1=O 345835 HZKDGULCAUQBIM-SECBINFHSA-N 205.213 1.188 0 40 BDAB COc1cc(C(=O)O)c(O)c(OC)c1OC 1555782 MJZXQRQWAWCETQ-UHFFFAOYSA-N 228.200 1.116 0 40 BDAB CC[C@H](O)CN1CCCN(CC(C)C)CC1 77655539 CXIPSWZLGLIMPW-ZDUSSCGKSA-N 228.380 1.421 0 40 BDAB Cc1cccc(C)c1NC(=S)NCCO 3180561 JYWDCHNCNXURHP-UHFFFAOYSA-N 224.329 1.582 0 40 BDAB CCCCNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 6648048 DLQOSNOUOZSFLB-QWRGUYRKSA-N 240.347 1.598 0 40 BDAB O=C(Cc1cccs1)Nc1ncccn1 546908 ANIVIZNEPFYWKZ-UHFFFAOYSA-N 219.269 1.719 0 40 BDAB CC[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 22220594 MFVGNVWWWJGWNR-CMPLNLGQSA-N 249.310 1.845 0 40 BDAB COc1ccccc1[C@@H]1NN=C2NC(=O)S[C@H]21 104832035 CEZDJNQMGOMWAS-IUCAKERBSA-N 249.295 1.478 0 40 BDAB CC(C)(C)c1nc(CN2CCCNCC2)no1 37400110 GFDJKAODZHIACW-UHFFFAOYSA-N 238.335 1.162 0 40 BDAB Cc1ccccc1C(=O)N(CC(=O)O)C1CC1 37588400 WBWLKORICDLRHP-UHFFFAOYSA-N 233.267 1.684 0 40 BDAB Cc1cccc(C(=O)N(C)CC(=O)NC(C)C)c1 24338521 BQBDXMOBNILVRZ-UHFFFAOYSA-N 248.326 1.592 0 40 BDAB Sc1nnc([C@@H]2COc3ccccc3O2)o1 3226832 FRTASWZYMMCPJW-QMMMGPOBSA-N 236.252 1.871 0 40 BDAB in-vitro C[C@@H](N)c1nnc2ccc(-c3ccccc3)nn12 58021710 YIKFMXWZRKRBSC-SECBINFHSA-N 239.282 1.811 0 40 BDAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NC 113942643 LCSMYPKVVGOSCS-NSHDSACASA-N 223.272 1.599 0 40 BDAB CCCS(=O)(=O)Nc1ccc2c(c1)OCO2 3313229 RRRMWZOZLBWLGA-UHFFFAOYSA-N 243.284 1.567 0 40 BDAB C[C@@H](C(=O)N(C)Cc1ccco1)n1cncn1 44910917 XCQUUIVASKODQB-VIFPVBQESA-N 234.259 1.091 0 40 BDAB C[C@@]12C[C@H](NC(=O)N1)c1cc(C(=O)O)ccc1O2 110769387 HJONTMWHVXYSNH-QPUJVOFHSA-N 248.238 1.237 0 40 BDAB CCOc1ccc(C(=O)NCCO)cc1C 22250589 JDXABCFHBKITRO-UHFFFAOYSA-N 223.272 1.116 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](CO)C1 2382587 MVIWPMBRXBNBDX-DTWKUNHWSA-N 213.277 1.448 0 40 BDAB in-vitro CCNC(=O)CCc1c(C)nn(C)c1C 48302345 QCUZBOVDBIMRMO-UHFFFAOYSA-N 209.293 1.106 0 40 BDAB C[C@H](NS(=O)(=O)Cc1ccccc1)C1CC1 48398375 AFQUFWDHAMJFGW-JTQLQIEISA-N 239.340 1.905 0 40 BDAB COCCCNC(=O)N[C@@H](C)c1cccnc1 13331915 YEXOXTPYQRCETF-JTQLQIEISA-N 237.303 1.478 0 40 BDAB CC(=O)[C@H]1O[C@H]2C=C3C=CCCC3=C[C@@H]2O1 4127844 HSIWLWPKDLHUSM-AVGNSLFASA-N 218.252 1.902 0 40 BDAB Cc1ccc(-c2noc(CN(C)CCO)n2)cc1 49633896 PQUGGMVLIXSDDZ-UHFFFAOYSA-N 247.298 1.469 0 40 BDAB Cc1nc(C)c(C(=O)N(C)C[C@H](C)C(=O)O)o1 82243616 UHTSHANFIASAFS-LURJTMIESA-N 240.259 1.084 0 40 BDAB O=Nc1ccc(O)cc1N1CCOCC1 15082992 CYXWUWQMWBBOGG-UHFFFAOYSA-N 208.217 1.627 0 40 BDAB Cc1csc(=O)n1CC(=O)N[C@@H](C)C1CC1 18207847 WAXZYSWHEHNNMY-QMMMGPOBSA-N 240.328 1.133 0 40 BDAB NC(=O)[C@@]1(CCCc2ccncc2)CCCNC1 72344223 HEPWOJPPUYLGHO-AWEZNQCLSA-N 247.342 1.259 0 40 BDAB CN1CCN(Cc2cccc(C(N)=S)c2)CC1 19488998 DAFBOISKPAWZSJ-UHFFFAOYSA-N 249.383 1.068 0 40 BDAB Cc1ccccc1-n1ccc(=O)c(C(=O)O)n1 9484952 NWQSUHQWQVRVCE-UHFFFAOYSA-N 230.223 1.239 0 40 BDAB O=C(Nc1ccc[nH]c1=O)OCC(F)(F)F 71790733 SUZCGFIORAKQIQ-UHFFFAOYSA-N 236.149 1.486 0 40 BDAB in-vitro CCOC(=O)[C@@H](C)Sc1cccc[n+]1[O-] 72046832 LFAVUUPXWQLUDR-MRVPVSSYSA-N 227.285 1.364 0 40 BDAB O=C(CCC1CCCC1)N1CCc2n[nH]nc2C1 97009234 ZSFMIPGCUJUMMF-UHFFFAOYSA-N 248.330 1.660 0 40 BDAB O=C(N[C@H](Cc1ccccc1)C1CC1)[C@H]1CCO1 95444740 YNRJWHBUKLRECC-ZIAGYGMSSA-N 245.322 1.913 0 40 BDAB CCCC[C@H](C)C(=O)N1C[C@@H](CO)O[C@H](C)C1 302384385 NCNDHQRBXMDYHC-TUAOUCFPSA-N 243.347 1.421 0 40 BDAB CSC[C@](C)(O)CNc1cncc(Cl)n1 75094613 PRHNDYQAQRKLOY-SECBINFHSA-N 247.751 1.656 0 40 BDAB C[Si](C)(C)c1ccnc(C(=O)O)c1F 306646780 DFGBWSTXXJGSLF-UHFFFAOYSA-N 213.284 1.464 0 40 BDAB CN(C)c1cnc(-c2ccccc2)[nH]c1=O 32250766 TZGUMBMSTTYOSC-UHFFFAOYSA-N 215.256 1.503 0 40 BDAB CCS(=O)(=O)C[C@@H](C(=O)O)C1CCCCC1 217762689 MJQZJOOHSIWEAE-SNVBAGLBSA-N 248.344 1.702 0 40 BDAB Cn1nc(-c2cccc(O)c2)c(C(=O)O)c1N 216765685 CUEHCYYIZPWLLA-UHFFFAOYSA-N 233.227 1.073 0 40 BDAB CC[C@H](O)c1ccc(N2CCNCC2)nc1C 72224622 KJWONUUKNUOBQB-LBPRGKRZSA-N 235.331 1.243 0 40 BDAB Cc1ccccc1/C=C/C(=O)N(C)CCC(=O)O 37931989 RQJWJUKENZCJMJ-BQYQJAHWSA-N 247.294 1.941 0 40 BDAB Cn1nc(C=O)c(Br)c1Cl 1535645771 KQHJZNCUQCISTC-UHFFFAOYSA-N 223.457 1.649 0 40 BDAB CCC/C=C/C=C/[C@@H]1CC[C@H](O)[C@H](O)[C@@H]1CO 35464750 UOYPTGKFAQWZSS-JUGARZTCSA-N 240.343 1.639 0 40 BDAB biogenic,in-vitro CN(C)C(=O)CC[C@@H]1Cc2ccccc2NC1=O 32904166 RARSQTSOWVXMCW-LLVKDONJSA-N 246.310 1.666 0 40 BDAB CCOC(=O)CCNCC(C)(C)CN(C)C 36667548 PLRDJDPNRPVMMU-UHFFFAOYSA-N 230.352 1.117 0 40 BDAB CC(C)(C)OC(=O)Nc1cnc(CO)s1 215877117 NZEOQUWJGKTXRQ-UHFFFAOYSA-N 230.289 1.982 0 40 BDAB NC1=NC(=S)N[C@H](c2ccc(Cl)cc2)N1 34926923 FMJBIHNWRSQACR-SSDOTTSWSA-N 240.719 1.131 0 40 BDAB O=Cc1ccc(N2CCOCC2=O)c(Cl)c1 228944903 YNFMWABKGBIMPM-UHFFFAOYSA-N 239.658 1.516 0 40 BDAB NNc1cccc2c(C(=O)O)cccc12 89211687 MBAUFHNNSAVZCL-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB COc1cccc2c1ccn2CCNC(C)=O 40819823 PLNASOZDTFSFJK-UHFFFAOYSA-N 232.283 1.786 0 40 BDAB biogenic C[C@@H]1COCCN1Cc1nnc(-c2ccco2)o1 48302931 HOTLIRIDMQHEOI-SECBINFHSA-N 249.270 1.550 0 40 BDAB Nc1cc(Cl)c(CC(=O)O)cc1F 228906850 YXHCCDAXPLXTGX-UHFFFAOYSA-N 203.600 1.688 0 40 BDAB CS(=O)(=O)NC[C@H]1CCCc2ccccc21 44783063 MKKNFWXWQUBXKT-LLVKDONJSA-N 239.340 1.656 0 40 BDAB CC/C=C(/C)C(=O)NCC[C@@H]1CCCNC1 82486926 RWKFFCXJNJDUTR-QJGQKNTRSA-N 224.348 1.849 0 40 BDAB COc1ccc2c(c1OC)CCO[C@@H]2CN 82291134 MLQMEPWUOQUKCM-LLVKDONJSA-N 223.272 1.276 0 40 BDAB Cc1cc(-c2nnc3n2CCC3)nn1C(F)F 95098442 ZDDLPBNUCROPSB-UHFFFAOYSA-N 239.229 1.791 0 40 BDAB CC(C)N1CC[C@@H](SC2CCOCC2)C1=O 95975012 WROHVLCAHJNNRL-LLVKDONJSA-N 243.372 1.908 0 40 BDAB O=C1NN=C(c2ccc(F)cc2)[C@H]2C[C@@H]12 145470624 PERUQLYHQFGLSB-DTWKUNHWSA-N 204.204 1.296 0 40 BDAB CCSCN1COCN(CC)C1=O 96675109 GRSWDYXVXXNCRK-UHFFFAOYSA-N 204.295 1.386 0 40 BDAB C1=CC[C@H]2CN(c3ncnc4[nH]ncc34)C[C@@H]2C1 96429670 HKVDUBKRFUJCIO-UWVGGRQHSA-N 241.298 1.755 0 40 BDAB COc1cc(CO)c(Cl)cc1OCC(=O)O 95094783 OCCOVXQZTSOGJF-UHFFFAOYSA-N 246.646 1.304 0 40 BDAB COC(=O)c1ccc(O)cc1Br 96304686 FDMYWFGQALCJRU-UHFFFAOYSA-N 231.045 1.941 0 40 BDAB CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccco1 96056460 OUEOHXNUPMPDKS-VXGBXAGGSA-N 234.299 1.475 0 40 BDAB O=C1N(CC2CC2)c2ccccc2[C@]12CCNC2 96244832 JTBKPIJMWDTIOO-OAHLLOKOSA-N 242.322 1.674 0 40 BDAB C[C@H]1COCCN1C(=O)c1ccccc1 40633993 AAIKZEFLKDTNOX-JTQLQIEISA-N 205.257 1.548 0 40 BDAB COc1c(CO)cc(Br)cc1CO 32771945 LNRIBAMFJNURQO-UHFFFAOYSA-N 247.088 1.442 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](c3cc[nH]n3)C2)no1 585181906 PDMPJGOZANSQTK-VIFPVBQESA-N 246.270 1.336 0 40 BDAB CCC1(C(=O)N(C)c2cccnc2C)COC1 839398913 FOVCXNXXXPUYEA-UHFFFAOYSA-N 234.299 1.779 0 40 BDAB CO[C@]1(COc2ccccc2)CNCCOC1 585269093 JXWJUZAMWKDPRI-CYBMUJFWSA-N 237.299 1.070 0 40 BDAB Cc1ccccc1CN(C)[C@H]1CCOC1=O 48235568 YELKDOWVNGUBRT-LBPRGKRZSA-N 219.284 1.742 0 40 BDAB Nc1cc(C(=O)O)c(F)cc1Br 62350511 SCJMGMFLMHNBSP-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB NCCNc1nccc2c(F)cccc12 82765940 CBWCLRPZKVODCI-UHFFFAOYSA-N 205.236 1.745 0 40 BDAB CC(C)S(=O)(=O)NCC1CCCCC1 70227791 STCDRKLKUTUMQV-UHFFFAOYSA-N 219.350 1.895 0 40 BDAB CCN(CC)CCN1CCOC[C@@H]1C1CC1 97050879 NMYUUNUNSRXISN-CYBMUJFWSA-N 226.364 1.439 0 40 BDAB O=C(Oc1ccc[nH]c1=O)c1ccc(F)cc1 17105348 WMTPUFFKQYBPHN-UHFFFAOYSA-N 233.198 1.733 0 40 BDAB Cc1ccc(C(=O)C[C@@H]2SC(=N)NC2=O)cc1 18127283 KOXDYSVAKRHPQT-JTQLQIEISA-N 248.307 1.734 0 40 BDAB c1ncc(C[C@H]2COC3(CCNCC3)C2)cn1 205674750 JONBDBCGBXQMBZ-LLVKDONJSA-N 233.315 1.178 0 40 BDAB C/C=C/C=C(C(=O)OCC)C(=O)OCC 1713984 GZOCBLHSKQXUJV-QPJJXVBHSA-N 212.245 1.615 0 40 BDAB CC(=O)n1nc2oc3ccccc3cc-2c1=O 3850802 MZKCATZDMUFPHU-UHFFFAOYSA-N 228.207 1.754 0 40 BDAB biogenic C[C@@H](c1ccc(N)cc1)N1CCOCC1 19731114 KGNACZCVKXGKEX-JTQLQIEISA-N 206.289 1.662 0 40 BDAB in-vitro C[C@@H]1C(=O)Nc2ncc(Br)cc21 575441075 TVXPUOMKDGCVMN-BYPYZUCNSA-N 227.061 1.900 0 40 BDAB COC(=O)c1ccccc1NC(=O)c1cnco1 82334396 MOSZMGSEUKMRJB-UHFFFAOYSA-N 246.222 1.714 0 40 BDAB Fc1ccc(OCC2OCCO2)cc1F 41228740 CLLNRIHLKCTXAN-UHFFFAOYSA-N 216.183 1.717 0 40 BDAB O=C1NCC[C@@H]1Oc1cc(C(F)(F)F)ccn1 585654135 DDZHLCOWVUWCHX-ZETCQYMHSA-N 246.188 1.368 0 40 BDAB COC(=O)Nc1nnc(SC(=O)OC)s1 226794695 SWBWWVKFKKBMCU-UHFFFAOYSA-N 249.273 1.575 0 40 BDAB COc1cc(CNC(=O)c2ccc(C)o2)ccn1 40043130 FTBXHGWQBIHCPQ-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB Cc1cc(C)cc(NCC(=O)NC2CC2)c1 20053379 RVJHKMMWLWMQMB-UHFFFAOYSA-N 218.300 1.994 0 40 BDAB NOCc1ccc(Br)c(O)c1 1045 QNWOSJAGFSUDFE-UHFFFAOYSA-N 218.050 1.545 0 40 BDAB in-man Cc1ccc(C(=O)N2CCSCC2)c(O)c1 20257479 QDNWASOTXRCXSB-UHFFFAOYSA-N 237.324 1.890 0 40 BDAB CCOC(=O)C1CCN(CC(F)(F)F)CC1 20348956 HABROCUKQIDAGZ-UHFFFAOYSA-N 239.237 1.824 0 40 BDAB c1nc(NC2CCCC2)c2nc[nH]c2n1 213819 LMWYJWNGVLKEDL-UHFFFAOYSA-N 203.249 1.707 0 40 BDAB CCCCC(=O)Nc1cc(C(N)=O)n(C)c1 32761006 SVDPGCREWISDHZ-UHFFFAOYSA-N 223.276 1.253 0 40 BDAB CN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc[nH]1 69927869 ZNVWMKBJQUROOG-STQMWFEESA-N 247.342 1.714 0 40 BDAB NC[C@H]1CN(c2ccc(F)cc2)C(=O)O1 11920032 JURKKEXQAAFGFT-VIFPVBQESA-N 210.208 1.110 0 40 BDAB O=C1c2ccccc2N[C@@H](O)c2cccn21 1581130 FSXLGXQFOIJNGP-NSHDSACASA-N 214.224 1.593 0 40 BDAB COc1cc(C(C)=O)ccc1OS(C)(=O)=O 1635820 KMMOVHRQNXNFKK-UHFFFAOYSA-N 244.268 1.236 0 40 BDAB CCOC(=O)C[P@@](=O)(OC)c1ccccc1 1725146 YQLMVBMKZDOHHR-MRXNPFEDSA-N 242.211 1.800 0 40 BDAB CNC(=O)Oc1ccc2c(C)cc(=O)oc2c1 1738016 JNIZWWQDTQELSV-UHFFFAOYSA-N 233.223 1.820 0 40 BDAB COC(=O)[C@@H](C)CSCc1nnc(C)o1 78821484 ICWNMXWRNXYHRJ-LURJTMIESA-N 230.289 1.420 0 40 BDAB CCOC(=O)CSCCN1CCCCC1 2184307 QLYPJZORDTZIDW-UHFFFAOYSA-N 231.361 1.769 0 40 BDAB CC(=O)Cn1nc(C(F)(F)F)cc1C 2537950 RXRARJAYDGKUAV-UHFFFAOYSA-N 206.167 1.799 0 40 BDAB O=C(O)c1cn(Cc2ccncc2)cn1 82531827 AOIXYSVNNJLJCT-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB COCC(=O)NC[C@H](C)N1CCc2ccccc21 33055374 OATBVYHFZHJTAH-NSHDSACASA-N 248.326 1.200 0 40 BDAB NNc1nn2c(Cc3ccccc3)nnc2s1 6580977 KAWOGBZETGTCPC-UHFFFAOYSA-N 246.299 1.062 0 40 BDAB Cc1ccccc1OC[C@H](O)CN1CCCC1 2710197 PSWMWCDHWLNZGJ-CYBMUJFWSA-N 235.327 1.831 0 40 BDAB Cc1ccccc1CNCC(=O)N(C)C 37207332 SQZFHAXJZBHWDC-UHFFFAOYSA-N 206.289 1.173 0 40 BDAB CNC(=O)CSc1ncn(-c2ccccc2)n1 12267876 PFOGNAIQWCGCME-UHFFFAOYSA-N 248.311 1.105 0 40 BDAB C[C@@H](N[C@H]1C=Cc2ccccc21)C(=O)O 8730578 MZUXYZHYULTQIT-KCJUWKMLSA-N 203.241 1.817 0 40 BDAB Cc1c([C@H](C)NC(=O)c2ccccn2)cnn1C 47491384 YQDOFCINXSYWKM-VIFPVBQESA-N 244.298 1.615 0 40 BDAB C[C@H](NCc1nccn1C)[C@H](C)n1cccn1 69368363 TVZWBTLZDIATPC-QWRGUYRKSA-N 233.319 1.356 0 40 BDAB COC(=O)c1ccccc1OC[C@H]1CCCNC1 42775631 ILJUEYZJRIQTBS-NSHDSACASA-N 249.310 1.852 0 40 BDAB O=S(=O)(c1ccccc1)c1cnns1 3125337 JFGSAGIOMIQCCX-UHFFFAOYSA-N 226.282 1.371 0 40 BDAB Cc1ccc(-c2n[nH]c([C@@H](C)N)n2)cc1 61843920 AVMRBAQMKINRLM-MRVPVSSYSA-N 202.261 1.800 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNCC1(C)C 34516473 SRIANBFFCCZBBZ-MRVPVSSYSA-N 214.309 1.509 0 40 BDAB CCNCc1ccccc1OCCOC 34658489 DZXJGJIPNHTHNB-UHFFFAOYSA-N 209.289 1.821 0 40 BDAB O=c1c2cccnc2[nH]n1-c1ccccc1 100853456 JEKOHFKDAUSNTL-UHFFFAOYSA-N 211.224 1.714 0 40 BDAB O=C(CC(=O)N1CCCCC1)N1CCCCC1 3215929 FFUHZFJGULSMMA-UHFFFAOYSA-N 238.331 1.402 0 40 BDAB O=C1N[C@@](O)(c2ccccc2)c2ccccc21 1684150 GWFDPVAJYRXYNY-CQSZACIVSA-N 225.247 1.623 0 40 BDAB C[C@H]1Oc2c(cccc2C(=O)O)NC1=O 57218691 CJWMPXSPYXEIOE-RXMQYKEDSA-N 207.185 1.104 0 40 BDAB in-vitro COC(=O)[C@H]1[C@@H]2CC[C@H](C2)[C@@]1(C)C(=O)OC 100716198 YVVIKPJBPDEBTR-MFYTUXHUSA-N 226.272 1.385 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccccc1 35803678 UIYSAAZZRFIBQR-SECBINFHSA-N 222.240 1.795 0 40 BDAB O=C(NCC1CC1)[C@H]1C[C@H]1c1ccncc1 58223691 JCAASTUDBSCMBE-RYUDHWBXSA-N 216.284 1.711 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)on1 27878416 QABNDJMDLLAKJK-DTWKUNHWSA-N 224.260 1.280 0 40 BDAB CCOC(=O)Cc1ccc(Br)nc1 116435813 XVMOMOGMRSVWBJ-UHFFFAOYSA-N 244.088 1.950 0 40 BDAB C[C@@H]1CN(C(=O)[C@H]2CC[C@H](N)C2)CC(C)(C)O1 91549102 COINJEAYFFAZPR-VWYCJHECSA-N 240.347 1.140 0 40 BDAB COc1ccc(CC2OCCO2)cc1OC 2529065 OTMVVWDRCLJXKA-UHFFFAOYSA-N 224.256 1.619 0 40 BDAB O=C(CNc1nc2ccccc2o1)N1CCCC1 12902968 LXMHHWAYIVCOID-UHFFFAOYSA-N 245.282 1.862 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccccc1 13021321 OTOKCWIAHIPJCM-MRVPVSSYSA-N 206.245 1.150 0 40 BDAB C[C@H](N)[C@H]1CCCCN1C(=O)c1cccnc1 63193450 URMPFFHQGBNZQP-CMPLNLGQSA-N 233.315 1.424 0 40 BDAB COc1cccc(CCc2nnc(N)s2)c1 4129791 YIYCIORYQRLLNX-UHFFFAOYSA-N 235.312 1.914 0 40 BDAB CCCNC(=O)c1cccc(N2CCCC2=O)c1 21870372 IAIZBHZBJFSKLC-UHFFFAOYSA-N 246.310 1.953 0 40 BDAB COc1ccccc1-c1n[nH]c(N)c1C 6300064 KFCOLJIIQYWPME-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CC(=O)NCCC(=O)Nc1cc(C)cc(C)c1 5937365 BISTWBMCWOCASQ-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB Cc1cccc2c1C(=O)N[C@@H](c1ncc[nH]1)N2 72302519 DIYOKDRRJNEJDU-NSHDSACASA-N 228.255 1.572 0 40 BDAB Cn1cc([C@H]2CCCN2C(=O)[C@H]2CCCO2)cn1 71797028 MCUBHVBHUJKTRC-VXGBXAGGSA-N 249.314 1.263 0 40 BDAB CCOC(=O)[C@H](C)Sc1cccc[n+]1[O-] 72046833 LFAVUUPXWQLUDR-QMMMGPOBSA-N 227.285 1.364 0 40 BDAB Cc1ccc([C@@H](O)CNC2CCN(C)CC2)cc1 84148704 QDJXNFMVIOKPHV-HNNXBMFYSA-N 248.370 1.712 0 40 BDAB Cn1cncc1CCNC(=O)CCc1ccoc1 97098064 YXLURDWGCYYCET-UHFFFAOYSA-N 247.298 1.305 0 40 BDAB C[C@H](CCn1cccn1)OC(=O)c1cnn(C)c1 97050249 CUXFHQBRZZTIBW-SNVBAGLBSA-N 248.286 1.252 0 40 BDAB c1cncc(Cc2noc([C@H]3CCCO3)n2)c1 95450935 XGOGXSPJBOHVDW-SNVBAGLBSA-N 231.255 1.907 0 40 BDAB O=C(C[C@H]1CCCCO1)Nc1ccccn1 74640941 RAMQJOCZHMEHPT-SNVBAGLBSA-N 220.272 1.979 0 40 BDAB CCSc1nc2cc(F)ccc2c(=O)n1N 71768804 DBUVGNYAQGIEKW-UHFFFAOYSA-N 239.275 1.361 0 40 BDAB CS(C)(=O)=Nc1cccc(C(=O)O)c1 536948664 NDOGCOFSQDGCLS-UHFFFAOYSA-N 213.258 1.744 0 40 BDAB Cc1nc([C@H]2CCCN2CC2CC2)cc(=O)[nH]1 72361362 YUKYOVWJQMEFAS-GFCCVEGCSA-N 233.315 1.625 0 40 BDAB COC(=O)CC(=O)c1c[nH]c2ccccc12 71519964 XQVWUDQZQRJKKL-UHFFFAOYSA-N 217.224 1.914 0 40 BDAB O=CN1CCCC[C@@H]1c1ccc(=O)[nH]c1 72212281 ZLZFIWLAAKIXFM-SNVBAGLBSA-N 206.245 1.058 0 40 BDAB CCOc1ccc([C@@](C)(NC)C(=O)O)cc1 37180497 VTDNWVGAOSMNRC-GFCCVEGCSA-N 223.272 1.605 0 40 BDAB CCCNC(=O)C(=O)NCCCc1ccccc1 38718017 VJXNCZPKUMRDQG-UHFFFAOYSA-N 248.326 1.262 0 40 BDAB O=C(O)[C@H]1OCCO[C@H]1c1ccccc1F 217698766 HQCIWBQBEOVPLB-UWVGGRQHSA-N 226.203 1.367 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CCCN1 32098799 JFFKYXDQBCCTPG-MRVPVSSYSA-N 200.282 1.563 0 40 BDAB O=C(O)CCC(=O)Cc1ccc(F)cc1 74153644 ZIECROCSVHCTQS-UHFFFAOYSA-N 210.204 1.802 0 40 BDAB C[C@@](CN)(c1cccs1)N1CCOCC1 70453219 VWHQKSNWEWIICM-LLVKDONJSA-N 226.345 1.254 0 40 BDAB Cc1c(C=O)nn(C)c1Br 82381375 YPVFLSVGJNOXNT-UHFFFAOYSA-N 203.039 1.304 0 40 BDAB CO[C@](C)(C(=O)Nc1nnc[nH]1)c1ccccc1 225410696 BSTVAQGMRCRKQB-LBPRGKRZSA-N 246.270 1.305 0 40 BDAB C[C@@H](CCCO)N[C@@H]1CCN(C2CCCC2)C1 195553539 WGXKPNQSLKGFQW-QWHCGFSZSA-N 240.391 1.754 0 40 BDAB O=C(OC[C@@H]1CCNC1)c1ccccc1 42769446 KZFFEOSTWHELTE-SNVBAGLBSA-N 205.257 1.453 0 40 BDAB Cc1ccccc1Cn1cncc1CN 85197324 NEKYWLPJYQDDIE-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB CS(=O)(=O)c1ccc(CCCO)c(Cl)c1 199557405 ARNISVVRKUQIPD-UHFFFAOYSA-N 248.731 1.668 0 40 BDAB COCc1nnc(-c2ccccc2N)o1 85386186 XACTUTWECXJVSC-UHFFFAOYSA-N 205.217 1.465 0 40 BDAB C[C@@H](N)[C@H]1CCN(C(=O)OC(C)(C)C)C1 82370857 IDQDGCULZZTIBP-BDAKNGLRSA-N 214.309 1.591 0 40 BDAB OCCC[C@H]1CN(Cc2ccccc2)CCN1 142470012 GXZCYZWVLVGPIV-AWEZNQCLSA-N 234.343 1.233 0 40 BDAB Clc1ccc(CNn2cnnc2)cc1 576198 YHSWXQAYDBSJCL-UHFFFAOYSA-N 208.652 1.675 0 40 BDAB CCCS(=O)(=O)NC[C@@]1(C)CCCC[C@@H]1O 96451103 LEKWQYSTPSWUPF-WDEREUQCSA-N 249.376 1.257 0 40 BDAB CO[C@@H](C)CCOC(=O)c1cccn1C 96442877 OZVAGNFYXHDXLN-VIFPVBQESA-N 211.261 1.607 0 40 BDAB CCCCN1CCN(C[C@@H]2CCCCN2)CC1 96524007 HRLYLANALXBHPU-AWEZNQCLSA-N 239.407 1.546 0 40 BDAB Cc1nc([C@H]2CN(CCC(C)C)CCO2)no1 95958037 FJZNSSUTNGRJCE-LLVKDONJSA-N 239.319 1.797 0 40 BDAB CC[C@@H]([C@@H](N)c1cccc(N)c1)S(C)(=O)=O 96524881 KGHKWRCDTXOYRN-QWRGUYRKSA-N 242.344 1.092 0 40 BDAB CS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1ccc(Cl)cc1 252515283 IDKGHMDCFUPBRN-UTLUCORTSA-N 245.731 1.178 0 40 BDAB COC(=O)c1c[nH]c2cnc(OC)cc12 261210738 PILIEIPNGPAVLR-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB CC(C)Oc1ccc(C(=O)N(C)C)cc1N 30769675 YYOJNGKWBZCOQM-UHFFFAOYSA-N 222.288 1.758 0 40 BDAB CCN(CC)Cc1nn(C)cc1C(=O)OC 575441521 SVTXTECFLMSNIV-UHFFFAOYSA-N 225.292 1.049 0 40 BDAB CC(C)CC(=O)NCCCn1cccn1 45905319 WFKCQWMUPMJVFI-UHFFFAOYSA-N 209.293 1.436 0 40 BDAB CN[C@@H](C(=O)O)c1cc(F)c(F)c(F)c1 62712925 MLMJUJYCLGOHGV-MRVPVSSYSA-N 219.162 1.449 0 40 BDAB in-vitro COC(=O)CCNC(=O)C[C@@H](C)C(C)C 67904965 DYMBYUFTMHFJNA-SECBINFHSA-N 215.293 1.348 0 40 BDAB Nc1nccc(-c2cnc3ccccn23)n1 80441196 NGOIUGFIZJDZLY-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB in-vitro O=C1OC(F)(F)[C@](F)(C(F)(F)F)O1 165891765 NQVYJHFUMNISSO-REOHCLBHSA-N 210.029 1.974 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H](N)CO2)C1 91304423 XRSPAFPVVVLQTD-BXKDBHETSA-N 242.319 1.114 0 40 BDAB CC(C)N(Cc1ccon1)CC(C)(C)O 96473867 XVWWSDBXKBPWED-UHFFFAOYSA-N 212.293 1.656 0 40 BDAB CCCN(CCC)[C@@H](C)C(=O)NC(=O)NCC 96969502 PIYVHYISTBJDDI-JTQLQIEISA-N 243.351 1.343 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H]2[C@H](N)[C@@H]12 606303194 NKLUMVARBVWVMR-XAVMHZPKSA-N 212.293 1.247 0 40 BDAB C[C@@H](O)CNC(=O)C[C@H](C)CC(C)(C)C 1687206 MTROKFABXCHOSX-VHSXEESVSA-N 215.337 1.946 0 40 BDAB COc1ccccc1-n1cn[nH]c1=S 6476606 QRAKHSMJURHRMO-UHFFFAOYSA-N 207.258 1.938 0 40 BDAB in-vitro C[C@@H]1CCC[C@H](NCCOCCO)C1 8534377 CYJQGFVAZFPMCJ-MNOVXSKESA-N 201.310 1.164 0 40 BDAB c1ccc2c(c1)CNC(N1CCOCC1)=N2 5776486 JZDLZOSZQKCMJV-UHFFFAOYSA-N 217.272 1.110 0 40 BDAB COc1ccc(OC)c(N2CCNCC2)c1 11632569 IZFHRJZAZNTUOI-UHFFFAOYSA-N 222.288 1.113 0 40 BDAB in-vivo OC[C@H]1Cc2ccc(Br)cc2CN1 13801446 SXNOASUKXWYZMT-SNVBAGLBSA-N 242.116 1.456 0 40 BDAB C[C@H](O)CN(C)C(=S)NCc1ccccc1 16576405 SJTGQIWYCAIPDP-JTQLQIEISA-N 238.356 1.374 0 40 BDAB CCn1c(=S)sc2c(=O)[nH]c(C)nc21 18154836 PFLBZOYTTDXMHM-UHFFFAOYSA-N 227.314 1.844 0 40 BDAB CCc1ccc(NC(=O)[C@H]2CCCN2)cc1 19408832 JGFUOIRULJSEEM-GFCCVEGCSA-N 218.300 1.940 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1cccc(F)c1F 169193177 YURPIBIQEMVPNW-ZANVPECISA-N 241.281 1.868 0 40 BDAB Cc1ccnc(Nc2ccc(NCCN)nn2)c1 206578726 JOPPJJBPJZZSBE-UHFFFAOYSA-N 244.302 1.294 0 40 BDAB CC(C)=CCN1CCN(C(=O)C(C)C)CC1 40466250 CLYAJVIPDUBZCH-UHFFFAOYSA-N 224.348 1.753 0 40 BDAB CN(C)[C@@H]1CCC[C@@H]1Oc1ncc(Cl)cn1 585650767 DTNGKFFZGRDFGT-ZJUUUORDSA-N 241.722 1.992 0 40 BDAB COc1ccc2[nH]c3c(c2c1)C[C@H](N)CC3 3807663 ZQOUZQXHFNHWPT-MRVPVSSYSA-N 216.284 1.993 0 40 BDAB C[C@H](NC(=O)N[C@@H](C)c1ccccc1)C(=O)O 5156216 WPDVZLRFHGYRGS-IUCAKERBSA-N 236.271 1.520 0 40 BDAB N[C@@H]1CCN(C(=O)CCc2ccccc2)C1 50228603 ODUZRYBMECHNAS-GFCCVEGCSA-N 218.300 1.179 0 40 BDAB in-vitro CCCCNC(=O)N(C)CC(C)(C)O 75877610 HGYZIUWXKACMQI-UHFFFAOYSA-N 202.298 1.199 0 40 BDAB O=C(O)[C@H]1CN[C@@H](c2ccccc2)S1 259863 QMLCPYVRJKOHQA-RKDXNWHRSA-N 209.270 1.475 0 40 BDAB CNC(=O)COc1ccc(C(C)=O)cc1 2647839 SSTVRFYWPUUMMN-UHFFFAOYSA-N 207.229 1.014 0 40 BDAB C[C@@H](OC(=O)c1cccc2ccccc12)C(N)=O 2640549 KARSGSPZFGVBCW-SECBINFHSA-N 243.262 1.870 0 40 BDAB O=C(CNCC1CCC1)NCc1ccccc1 37180528 XYQDGTHPHSOBNZ-UHFFFAOYSA-N 232.327 1.693 0 40 BDAB CCN(CC)CCCCNc1ccnc(N)n1 1640927 SQKDBRWLBUKFKJ-UHFFFAOYSA-N 237.351 1.593 0 40 BDAB C=COC(=O)N[C@H](Cc1ccccc1)C(=O)O 1703394 LMKGVUJKILHRCE-SNVBAGLBSA-N 235.239 1.552 0 40 BDAB CN1CCC(O)([C@H](C(=O)O)c2ccccc2)CC1 1733976 WUOHAGZUAFXRGR-LBPRGKRZSA-N 249.310 1.312 0 40 BDAB COC(=O)[C@@H](Cc1ccc(F)cc1)C(C)=O 4255881 DHTNWKZWQQMWOE-NSHDSACASA-N 224.231 1.746 0 40 BDAB CC(C)=CC(=O)NCCCn1ccnc1 47465601 VXFQVZUVQPKXBN-UHFFFAOYSA-N 207.277 1.356 0 40 BDAB CNC(=S)N[C@H](C)c1sc(C)nc1C 55003409 HLTIWRRJQMBZBA-ZCFIWIBFSA-N 229.374 1.915 0 40 BDAB C[C@H](c1ccccc1)N1C(=O)CC(=O)NC1=O 106119994 KCWHBIDDXMOGPH-MRVPVSSYSA-N 232.239 1.216 0 40 BDAB CCOC(=O)C[C@@H](c1ccccc1)c1nnn[nH]1 61997426 PNBDOJYWQFKNKV-JTQLQIEISA-N 246.270 1.285 0 40 BDAB C[C@H]1CN(S(=O)(=O)c2ccccc2)CCO1 25768799 NTZHULXCPQDGSW-JTQLQIEISA-N 241.312 1.096 0 40 BDAB COCCNC(=S)Nc1cccc(O)c1 3264244 YWTCFIHSBAMBAW-UHFFFAOYSA-N 226.301 1.325 0 40 BDAB CN1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 100103487 GQIXVQRBAFSAQT-KBPBESRZSA-N 216.328 1.965 0 40 BDAB N=C(N)COc1ccc(F)cc1Cl 58000488 CWNUBAROBONVAK-UHFFFAOYSA-N 202.616 1.794 0 40 BDAB COC[C@H](C)NC(=O)c1c(F)cccc1F 58268214 ASOACEKHGAQYQU-ZETCQYMHSA-N 229.226 1.730 0 40 BDAB CCOC(=O)CC1=CC(=O)Nc2ncccc2N1 26465196 JPULVBOOAAUBKH-UHFFFAOYSA-N 247.254 1.283 0 40 BDAB Cn1nc(C(F)(F)F)c2c1CCNC2 20445716 WVQJXLTUCZSZCQ-UHFFFAOYSA-N 205.183 1.085 0 40 BDAB Cc1ccc([C@@H]2C[C@]2(CN)CO)cc1C 62713712 CYPVXWQTWKVUFC-STQMWFEESA-N 205.301 1.728 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)C2=NNC(=O)CC2)o1 37976472 RFJHZTNLVQLYFN-MRVPVSSYSA-N 249.270 1.031 0 40 BDAB Fc1ccc(Oc2ccc3nnnn3n2)cc1 12891835 MZUGJTZSKNYUGF-UHFFFAOYSA-N 231.190 1.451 0 40 BDAB C[C@@H](Cc1cccs1)NC(=O)c1cnccn1 38565724 BJTUCTMLSVITET-VIFPVBQESA-N 247.323 1.899 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccc(F)c(F)c1 48903249 JYSZTYUAZGIYFG-ZCFIWIBFSA-N 235.255 1.575 0 40 BDAB N=C(N)c1ccnc(-n2cnc3ccccc32)c1 19428704 RCKMUPHALVBKRY-UHFFFAOYSA-N 237.266 1.705 0 40 BDAB in-vitro COc1ccc(NC(=O)[C@@H]2CSCN2)cc1 19423168 VQHCHAXMDSLHOC-JTQLQIEISA-N 238.312 1.296 0 40 BDAB in-vitro NC(=O)CN(Cc1ccco1)c1ccccc1 5331746 LRHZHWUGGVJALC-UHFFFAOYSA-N 230.267 1.772 0 40 BDAB NC(=O)COc1ccccc1Br 5999983 XMSGUYQJDGQFJW-UHFFFAOYSA-N 230.061 1.313 0 40 BDAB COc1ccc2c(c1)COC21CCNCC1 96029479 DHGQCMZFHFAGFW-UHFFFAOYSA-N 219.284 1.804 0 40 BDAB C[C@@H](CO)NCc1cnc(-c2cccnc2)s1 80337550 NMGFOPBYBIPBNN-VIFPVBQESA-N 249.339 1.676 0 40 BDAB Cc1cc(C)nc(NCCNCc2ccco2)n1 62717870 PFTHOFRUTQIJFF-UHFFFAOYSA-N 246.314 1.888 0 40 BDAB Cn1cccc1-c1nnc2ccc(C(=O)O)cn12 72233438 SSDBKUJNGRXEEK-UHFFFAOYSA-N 242.238 1.433 0 40 BDAB CCc1ccc2c(c1)[C@H](CCN)C(=O)N2 95939023 VOPHTUOLZVICOY-VIFPVBQESA-N 204.273 1.634 0 40 BDAB in-vitro Cn1cc(NC(=O)C2(C)CCCC2)ccc1=O 65656119 AZVNJOLWTSSTOJ-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB CCN1CCCC[C@@H]1c1ccc(=O)[nH]c1 68590748 MMRXAHLUPIUIOF-LLVKDONJSA-N 206.289 1.922 0 40 BDAB COC(=O)C[C@@H](C)NCCc1ccc(F)cc1 35747769 ZVXDBWMXNIJZEF-SNVBAGLBSA-N 239.290 1.909 0 40 BDAB COCCNCc1cc(F)ccc1F 37228230 NHYISYRTWIPGOB-UHFFFAOYSA-N 201.216 1.701 0 40 BDAB CC(C)CNC(=O)NC(=O)C(F)(F)F 1805309 LIEJKPFHAAOVQU-UHFFFAOYSA-N 212.171 1.031 0 40 BDAB biogenic CN1C[C@H](c2cccc(N)c2)[C@@H](C(=O)N(C)C)C1 217663629 DANXGDIJIYQMCE-OLZOCXBDSA-N 247.342 1.002 0 40 BDAB c1cncc(-c2cncc([C@@H]3CCCN3)n2)c1 72386803 FJKVJEUNENHKFL-NSHDSACASA-N 226.283 1.963 0 40 BDAB COC(=O)c1ccc(OC)cc1C(=O)O 3850097 NQQXIUVCEJQXEH-UHFFFAOYSA-N 210.185 1.180 0 40 BDAB biogenic COC(=O)[C@@H]1CCN1C(=O)OCc1ccccc1 34345641 RGQHTQYPMOOTCY-NSHDSACASA-N 249.266 1.571 0 40 BDAB C[C@@H]1CN(c2cccc(C(=O)O)c2)CCN1 39952809 UMQXZVVWEWMPRV-SECBINFHSA-N 220.272 1.183 0 40 BDAB CNCC(=O)N(C)[C@H](C)c1ccccc1 37495173 LRTACGDUXQZVAS-SNVBAGLBSA-N 206.289 1.425 0 40 BDAB N[C@H]1CCCC[C@@H]1NCc1ccc2c(c1)OCO2 218854925 BVKHEYIEIBVHII-RYUDHWBXSA-N 248.326 1.775 0 40 BDAB CCOC(=O)[C@@H](C)N1C(=O)COc2ccccc21 71405441 AQGBRBQIBKNJBS-SECBINFHSA-N 249.266 1.364 0 40 BDAB Cn1cc([C@H](N)CC(=O)O)c2ccccc21 44197468 LDKQBZXOEFYQAE-SNVBAGLBSA-N 218.256 1.653 0 40 BDAB COc1cc(CN)cc(CN(C)C)c1OC 225723354 ZIUSSWCGKHLHGT-UHFFFAOYSA-N 224.304 1.224 0 40 BDAB CCCCCCNC(=O)[C@@H](C)NC(C)=O 61581111 OUGXEJRQUPYSFH-SECBINFHSA-N 214.309 1.208 0 40 BDAB O=C(c1nnc2ccccc2n1)N1CCCCC1 46088211 JLWVWSDQWLUJIL-UHFFFAOYSA-N 242.282 1.651 0 40 BDAB Cc1cc(N(C)N)ncc1Br 199546103 KRHGQKAELLQFNM-UHFFFAOYSA-N 216.082 1.462 0 40 BDAB CC1CCN(CCCNC(=O)C(C)C)CC1 41997782 IGLNYCWERDSTHY-UHFFFAOYSA-N 226.364 1.881 0 40 BDAB CC[C@H](C)[C@@H](N)c1nc(O)c2ccncc2n1 96510447 JQTFBPXJFVGEPQ-OIBJUYFYSA-N 232.287 1.776 0 40 BDAB Cc1nc(Oc2cccnc2)cc(C(=O)O)n1 96524181 OVYYMZWINMWFIP-UHFFFAOYSA-N 231.211 1.671 0 40 BDAB CN1CC[C@@](O)(CN)c2cc(Cl)ccc2C1 96510468 UUVQAPQCALPMKU-GFCCVEGCSA-N 240.734 1.322 0 40 BDAB CCN[C@@H]1C(C)=N[C@@H]2C[C@H](C(=O)OC)CC[C@@H]12 247963392 PLYJHDWWKOTOCG-DDHJBXDOSA-N 238.331 1.397 0 40 BDAB CCN1CC[C@@H](N)[C@H](Cc2ccccc2)C1 242495889 GROOQHFRWPFWFN-ZIAGYGMSSA-N 218.344 1.898 0 40 BDAB Cc1nccc(C2CN(C(=O)C(C)(C)C)C2)n1 257201908 AJPJEPBULHMDKC-UHFFFAOYSA-N 233.315 1.757 0 40 BDAB Cc1cccc(OCCCNC(=O)CO)c1C 278479523 AMMRLSFNTOYMBM-UHFFFAOYSA-N 237.299 1.181 0 40 BDAB COn1c(-c2ccccc2)nc(C)c1C(=O)O 575410833 FFZDLFBQHZYSTC-UHFFFAOYSA-N 232.239 1.615 0 40 BDAB Cc1ccc(C(=O)NC[C@H](C)C(=O)O)c(C)c1 54309397 JVSFSPGKMJISOI-JTQLQIEISA-N 235.283 1.754 0 40 BDAB CCC(C)(C)NC(=O)c1cc(C)nn1C 65411561 PHUKVBXJDHMUDG-UHFFFAOYSA-N 209.293 1.647 0 40 BDAB Brc1ncccc1N1CCNCC1 83370023 CPXVQDMPRPAOMJ-UHFFFAOYSA-N 242.120 1.254 0 40 BDAB CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C 97165781 CRYXLEAETRFWRM-ZJUUUORDSA-N 228.336 1.757 0 40 BDAB CCOCC(=O)NCCNc1ccccc1 96412583 RRIJGDQEYDWBMN-UHFFFAOYSA-N 222.288 1.251 0 40 BDAB CC(C)c1noc(NCCn2ccnc2)n1 97115211 PXKFQRASYWQTSD-UHFFFAOYSA-N 221.264 1.502 0 40 BDAB COC(=O)c1ccc2c(c1C)CCC2=O 197765655 FSYVTPBTQVOOFR-UHFFFAOYSA-N 204.225 1.911 0 40 BDAB OCc1ccc(F)c(Br)n1 215636388 ATSGNNIRLDMOAN-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB O=C(O)c1cc(O)n(-c2ccc(F)cc2)n1 106634852 VQWAGFOQLMIMNZ-UHFFFAOYSA-N 222.175 1.415 0 40 BDAB CCS(=O)(=O)Nc1cc(N)ccc1OC 20157216 LYBBGHILPDKGRG-UHFFFAOYSA-N 230.289 1.039 0 40 BDAB C/C=C1\NC(=S)N(Cc2ccccc2)C1=O 6014673 PGKGPFXOSCIXIK-SGAXSIHGSA-N 232.308 1.807 0 40 BDAB Cc1cccc(C(=S)N2CCN(C)CC2)c1 13547778 KODBXAWYTNSNIU-UHFFFAOYSA-N 234.368 1.918 0 40 BDAB CC(C)(C)OC(=O)N1CCNC[C@H]1CF 16697163 WSZMTMVUMXXGHQ-MRVPVSSYSA-N 218.272 1.165 0 40 BDAB Oc1cccc(NC(=S)NC2CC2)c1 16958019 JVGSGMMVOFGNBS-UHFFFAOYSA-N 208.286 1.841 0 40 BDAB O=C(O)CCc1noc(-c2ccccn2)n1 19682310 JQGOQQLRJLREDE-UHFFFAOYSA-N 219.200 1.149 0 40 BDAB CONC(=O)N1CCC[C@@H](Nc2ccccc2)C1 167007446 MOFBZXHBWOKMOU-GFCCVEGCSA-N 249.314 1.834 0 40 BDAB CC(=O)N1CC[C@@H](c2n[nH]c3ncccc23)C1 19695451 QWQXEDNGDFJJEB-SECBINFHSA-N 230.271 1.294 0 40 BDAB NC[C@@H](c1cccs1)N1CCOCC1 19735737 JYYRNJZYOMUQSA-VIFPVBQESA-N 212.318 1.080 0 40 BDAB in-vitro Cc1cc(N2C[C@H]3C[C@H]2CS3)n2ncnc2n1 585149262 BUWHSXCOTOMSLI-DTWKUNHWSA-N 247.327 1.127 0 40 BDAB COc1cccc(NC(=O)NC[C@H](C)O)c1 13048820 UQDWCCQWOPARRQ-QMMMGPOBSA-N 224.260 1.198 0 40 BDAB CC(C)N(CC(N)=O)C(=O)c1ccccc1F 37975451 NHKYTMFRMXXVRK-UHFFFAOYSA-N 238.262 1.162 0 40 BDAB O=C(COc1cccc(Cl)c1)N1CCC1 32731924 CSPZSVJONKHCOT-UHFFFAOYSA-N 225.675 1.951 0 40 BDAB Cc1ccc(N2CCC[C@@]3(CCNC3)C2)nn1 96217087 YUPQVENGVMINEX-ZDUSSCGKSA-N 232.331 1.365 0 40 BDAB CCOCCNC(=S)NCc1ccccc1 408585922 KYCSEAYNVZWZCU-UHFFFAOYSA-N 238.356 1.687 0 40 BDAB O=C([C@H]1COc2ccccc21)N1CCSCC1 95396686 GRJUSHWGBVZSBR-NSHDSACASA-N 249.335 1.738 0 40 BDAB Cc1ccc(O[C@@H]2CN3CCC2CC3)nc1 200246407 WDJFTCYKNKPUCU-GFCCVEGCSA-N 218.300 1.863 0 40 BDAB Cc1csc(C(=O)N[C@H]2CC[C@H]2O)c1 585298560 XGUSMZRHEJFMBD-JGVFFNPUSA-N 211.286 1.310 0 40 BDAB COCCN=c1ncc(-c2cccnc2)c[nH]1 2086850074 AIJYRLOYRKMZBN-UHFFFAOYSA-N 230.271 1.019 0 40 BDAB CC[C@@H](C)N1CCC(C(=O)NC2CC2)CC1 2086882985 LOMFSTZWJNBYAN-SNVBAGLBSA-N 224.348 1.776 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(N)C2 100006703 NZJKEPNCNBWESN-UWVGGRQHSA-N 226.320 1.876 0 40 BDAB COCCCNC(=O)c1c(C)nn(C)c1Cl 40488670 TWAMZAMUEDSRSF-UHFFFAOYSA-N 245.710 1.148 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@H]21 100668005 VXIIZQXOIDYWBS-RNJXMRFFSA-N 227.260 1.469 0 40 BDAB Clc1cccc(-n2cnnn2)c1Cl 380763 WVJLYVMCUVXCSH-UHFFFAOYSA-N 215.043 1.969 0 40 BDAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(N)=O 1447075 HVEZBVOECVQGBT-SNVBAGLBSA-N 226.320 1.193 0 40 BDAB CC(=O)OC[C@@H]1CO[C@@H](Cc2ccccc2)O1 1628393 LXUZNXPZBPICCV-CHWSQXEVSA-N 236.267 1.534 0 40 BDAB C[C@@H]1S[C@@H](c2ccccc2)C(=O)NC1=O 1751588 HIUAEJHJXCQLRC-CBAPKCEASA-N 221.281 1.506 0 40 BDAB NC(=O)[C@@H](Sc1ncc[nH]1)c1ccccc1 78931955 NYHRCHWHJICOPY-VIFPVBQESA-N 233.296 1.728 0 40 BDAB O=C(N[C@@H]1CCc2ccccc21)c1cc[nH]n1 78920840 DGPGISUMRPNSDC-LLVKDONJSA-N 227.267 1.827 0 40 BDAB CCc1cc(CNC(=O)C2CCC2)[nH]n1 79002228 ZEVBVQHSWOPZAH-UHFFFAOYSA-N 207.277 1.388 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NC1CCCC1 2782344 VVOTWDBBQVRSFF-UHFFFAOYSA-N 221.304 1.709 0 40 BDAB COc1cc(CSC(=N)N)cc(OC)c1 4794958 KCWCAJJIAFKBQV-UHFFFAOYSA-N 226.301 1.830 0 40 BDAB O=C1CS/C(=C/c2nc3ccccc3[nH]2)N1 103234210 YKQJVZLXDUNAMC-VZUCSPMQSA-N 231.280 1.724 0 40 BDAB CCOc1ccccc1Nc1c(O)nc[nH]c1=O 8616133 FBVRUFRHYUZJRD-UHFFFAOYSA-N 247.254 1.618 0 40 BDAB NC(=O)c1ccc(-n2cccc2C=O)cc1 8701925 VHJQTEHNFUUSEN-UHFFFAOYSA-N 214.224 1.389 0 40 BDAB CCNC(=O)Cc1cc(=O)oc2cc(C)ccc12 8737155 DLXAWFBFYDOTHU-UHFFFAOYSA-N 245.278 1.780 0 40 BDAB Cc1c(C(N)=O)nnn1-c1ccccc1Cl 103426681 WTTOGNZHRDXPDK-UHFFFAOYSA-N 236.662 1.328 0 40 BDAB Cc1ccc(CN(C)S(C)(=O)=O)cc1 22518068 LYRKTXICXXFYEY-UHFFFAOYSA-N 213.302 1.386 0 40 BDAB CC(=O)Nc1cccc(NC(=O)CN(C)C)c1 3159911 CIGNPIMAHXEZAC-UHFFFAOYSA-N 235.287 1.145 0 40 BDAB COc1ccc([C@H](O)[C@@H](C)O)cc1OC 34173921 HGABKKBQQGFTLR-RDDDGLTNSA-N 212.245 1.118 0 40 BDAB biogenic CC(C)(C)OC(=O)N1CC=CC[C@@H]1C(=O)O 34310310 SSYLTDCVONDKNS-MRVPVSSYSA-N 227.260 1.637 0 40 BDAB Cc1ccc(N2C(=O)CS[C@H](C)C2=O)cc1 1396967 UNVJXTVCBHTWEV-SECBINFHSA-N 235.308 1.990 0 40 BDAB CC1(c2ccccc2)CC(=O)NC(=O)C1 1671581 JBCWFKPZSNLYQO-UHFFFAOYSA-N 203.241 1.381 0 40 BDAB in-vitro CC(C)Cc1nc(Cl)n(-c2ncccn2)n1 22125459 AZYUWQKFVPLONH-UHFFFAOYSA-N 237.694 1.909 0 40 BDAB CC(C)NS(=O)(=O)c1ccccc1C(=O)O 3384479 VPRWTPRTPSODTP-UHFFFAOYSA-N 243.284 1.072 0 40 BDAB CNC(=O)c1ccc2c(c1)nc(C)n2C 202286226 BBVHRBKEQHNVHK-UHFFFAOYSA-N 203.245 1.241 0 40 BDAB CNC(=O)[C@@]12C[C@@H]3CC[C@@]1(C)[C@@]3(C)CO2 100920639 CZOXSUWRTCARQD-VGDYDELISA-N 209.289 1.328 0 40 BDAB C[C@H](NC(=O)/C=C/c1cnn(C)c1)[C@H]1CCCO1 27873907 PNLMYOLUPLOJKW-SKNSLPIRSA-N 249.314 1.117 0 40 BDAB O[C@H]1CCN(CCOc2ccccc2)C1 61707899 NHJLEQHHJSNQGA-NSHDSACASA-N 207.273 1.132 0 40 BDAB CC[C@H]1CN(C(=O)c2ccc(CN)cc2)CCO1 36768901 ABTCGKSMBXKPHM-ZDUSSCGKSA-N 248.326 1.396 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1cccc(C)c1 59442552 DJBVZBCKZBTHDC-JQWIXIFHSA-N 206.241 1.782 0 40 BDAB Cn1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)n1 2537126 UMSNBPXXRMGAKT-DTWKUNHWSA-N 249.270 1.026 0 40 BDAB CCOC(=O)c1c(C)nsc1NC 39084882 BJWBKTJNPCNWQV-UHFFFAOYSA-N 200.263 1.670 0 40 BDAB Cn1cccc1C(=O)C(=O)Nc1cccnc1 65083853 SWNUXWHILBWHPQ-UHFFFAOYSA-N 229.239 1.242 0 40 BDAB OC[C@H]1CCCN1c1nccc(C(F)(F)F)n1 63507524 ITYRCCYQILPCHO-SSDOTTSWSA-N 247.220 1.457 0 40 BDAB COCCN1CCC(=O)[C@H]2CCCC[C@@H]21 4687081 BPIVSDRLPPGKPW-QWRGUYRKSA-N 211.305 1.466 0 40 BDAB O=C(COC(=O)C1CCC1)Nc1ccccc1 6639781 XALLRZZSTSLDKV-UHFFFAOYSA-N 233.267 1.968 0 40 BDAB NC(=O)NC(=O)CNc1cccc2ccccc12 15289265 OMMQFRPXHBFZPK-UHFFFAOYSA-N 243.266 1.447 0 40 BDAB CC1(C)[C@@H](C(=O)Nc2ccccn2)[C@H]1C(=O)O 71287679 NRVDFMSOFBOUBQ-BDAKNGLRSA-N 234.255 1.377 0 40 BDAB Nc1nc(Cl)cn(-c2ccccc2)c1=O 62714154 DMOVLBFEKODGNV-UHFFFAOYSA-N 221.647 1.468 0 40 BDAB Cn1cc(C(=O)NOCc2ccccc2)cn1 8097096 KAWRBMJCSOYUMS-UHFFFAOYSA-N 231.255 1.282 0 40 BDAB COC(=O)N(C)c1ccccc1C(=O)O 19815738 VEDYEDNQLTUCIM-UHFFFAOYSA-N 209.201 1.587 0 40 BDAB in-vitro CC(C)CCN1CCC[C@@H]1Cn1cncn1 69620946 NILHHDSTNKDNEY-GFCCVEGCSA-N 222.336 1.789 0 40 BDAB Cn1cc([C@@H]2CCCN2C(=O)[C@H]2CCCO2)cn1 71797027 MCUBHVBHUJKTRC-NWDGAFQWSA-N 249.314 1.263 0 40 BDAB CSCC[C@@H](C)NC(=O)NC1CCC1 96413095 HPZNSHIXJCUOEQ-MRVPVSSYSA-N 216.350 1.980 0 40 BDAB C[C@@H](CO)NC(=O)CCn1ccc2ccccc21 97202958 MZOGNUWHGMVQTR-NSHDSACASA-N 246.310 1.528 0 40 BDAB NC(=O)CCNC(=O)NC1CCCCCCC1 71922685 GLNBFTMKEGUITE-UHFFFAOYSA-N 241.335 1.274 0 40 BDAB O=C(NC1=NCCS1)c1cc(F)cc(F)c1 9605220 ZKOFKEFNJGAORW-UHFFFAOYSA-N 242.250 1.797 0 40 BDAB Cc1ccc(C(=O)N2CCCN(C)CC2)c(C)n1 97465006 AQKWSIVISQBCRP-UHFFFAOYSA-N 247.342 1.476 0 40 BDAB COC(=O)[C@H]1NCCC[C@H]1Cc1ccccc1 72233400 PNMRLUDWERIUSE-STQMWFEESA-N 233.311 1.770 0 40 BDAB O=c1[nH]c(=O)n([C@H]2C=CCCC2)cc1Cl 85253227 ZHZOBVNMXRPPOY-ZETCQYMHSA-N 226.663 1.471 0 40 BDAB CCOCC(=O)Nc1ccnc(C(C)(C)C)n1 95991514 HITQVGIRRNNYET-UHFFFAOYSA-N 237.303 1.749 0 40 BDAB COC(=O)c1ccc2nc(N)ccc2c1 95936173 REOVIXBUPMUOIO-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB in-vitro Cc1noc(C)c1CNC(=O)c1cccnc1 74849468 RWHBYRSTNOWNMD-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB CN(CCC(F)(F)F)Cc1cc(N)nn1C 408715946 HALXRGPOSRWFQO-UHFFFAOYSA-N 236.241 1.387 0 40 BDAB CNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 32156400 MRGKCCVLENLVDS-SECBINFHSA-N 242.319 1.522 0 40 BDAB Cc1ccc2c(c1)[C@]1(CC2)COCCN1 306145754 PEMFIZIPRCZCMX-ZDUSSCGKSA-N 203.285 1.756 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2C[C@@]21C(=O)O 211848238 DRQHCLGJNMXFGK-UFBFGSQYSA-N 241.287 1.861 0 40 BDAB CCOc1ccc(-c2nc(N)no2)cc1 32623446 GULCJKRGLRTTRF-UHFFFAOYSA-N 205.217 1.718 0 40 BDAB COc1ccc(CNCC(C)(C)O)cc1 37692200 NXNGMFOPABEQSU-UHFFFAOYSA-N 209.289 1.556 0 40 BDAB CC(=O)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 74001456 SGHHXGXBMAHFEY-JTQLQIEISA-N 242.319 1.474 0 40 BDAB CC[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1 39952370 OOFKESLHVWTRGE-ZDUSSCGKSA-N 248.326 1.569 0 40 BDAB CCCCNC(=O)NCc1c(C)nn(C)c1C 32610721 NMEHXQZLYDGHPV-UHFFFAOYSA-N 238.335 1.636 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCCC2=O)C1 32726953 OHHNCKNACSBRSQ-PHIMTYICSA-N 238.331 1.113 0 40 BDAB O=c1ccc(-c2c(F)cccc2F)n[nH]1 36168303 POPWSWLVPINAOO-UHFFFAOYSA-N 208.167 1.715 0 40 BDAB OC1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 47845129 NERPUNDHAOPKPP-FUNVUKJBSA-N 203.285 1.499 0 40 BDAB CCN(CC)[C@@](C)(CC)[C@H](CN)CO 72210356 MLFOMDOARNOWFZ-MNOVXSKESA-N 202.342 1.064 0 40 BDAB Cc1cc(N)n(Cc2ccc(F)cc2)n1 43664241 KLFVHOAWJHXAFG-UHFFFAOYSA-N 205.236 1.961 0 40 BDAB CNC[C@H](O)c1ccc(Br)cn1 83329103 SCOADPCJDMVGQB-QMMMGPOBSA-N 231.093 1.097 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1ccccc1 229557231 STJJURMZPVFYMP-YPMHNXCESA-N 205.301 1.590 0 40 BDAB CCN(CC)CCN[C@H]1CCCSC1 61571210 MWNQWMTVUCAAQP-NSHDSACASA-N 216.394 1.813 0 40 BDAB CCOC(=O)c1cc(NC)ccc1N(C)C 226276994 OGLVNJHUPMZNHQ-UHFFFAOYSA-N 222.288 1.971 0 40 BDAB COC(=O)Cc1cnc(Br)s1 95830407 ZHELKJCUNPWHKI-UHFFFAOYSA-N 236.090 1.621 0 40 BDAB Cc1ccc(-c2cc(=O)n(CC(=O)O)cn2)cc1 96530985 IXEBNDUICPDFNY-UHFFFAOYSA-N 244.250 1.303 0 40 BDAB CC(C)CN1CC[C@]2(CCCNC2)C1=O 96157223 IFSDFQKHYVNFHV-LBPRGKRZSA-N 210.321 1.245 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 96510142 YWAPHBVHJRKLEX-NXEZZACHSA-N 214.261 1.726 0 40 BDAB O=c1cc(I)c(F)c[nH]1 95830474 MFEDNNMGKYTJLJ-UHFFFAOYSA-N 238.987 1.119 0 40 BDAB CCOC(=O)[C@@]12CNC[C@@H](C1)c1ccccc1C2 91302519 GBTMTUZKJYUVMU-IUODEOHRSA-N 245.322 1.869 0 40 BDAB CC(C)CCN1C[C@@H]2C[C@H](CN[C@@H]2C)C1 242400267 ASNWQCZZCXAZLN-UPJWGTAASA-N 210.365 1.962 0 40 BDAB Nc1nc(C2C(=O)CCCC2=O)cs1 101092921 AOVFNFDBPZZQBX-UHFFFAOYSA-N 210.258 1.131 0 40 BDAB CNC(=O)c1ccnc2c([C@H](C)CN)cccc12 216067344 WAYKDZINURRENR-SECBINFHSA-N 243.310 1.657 0 40 BDAB CC(C)(C(=O)O)[C@H](O)c1cccc(O)c1 52267533 QJBIZXXUKJVWLK-SECBINFHSA-N 210.229 1.536 0 40 BDAB in-vitro COC(=O)CC(=O)n1ccc2ccccc21 575419607 BEKFPUNWFTXMPK-UHFFFAOYSA-N 217.224 1.845 0 40 BDAB CCO[C@@H]1CCCN(c2cc(C)nc(N)n2)C1 49056240 LEVWUPPKHWXWML-SNVBAGLBSA-N 236.319 1.373 0 40 BDAB CNC[C@H]1CCN(C(=O)c2cccc(OC)c2)C1 71144010 YWKZDOOCCDQEQE-LLVKDONJSA-N 248.326 1.377 0 40 BDAB O=C(NCC[C@H](O)C1CC1)Nc1ccccc1 77108644 NTYMJTNBQCOJFW-LBPRGKRZSA-N 234.299 1.969 0 40 BDAB CN(C)c1ccc(C2(C(=O)O)CC2)cc1 82929772 ARAVVLJBNZKFGX-UHFFFAOYSA-N 205.257 1.869 0 40 BDAB in-vitro CCn1c(C)nnc1COC(=O)c1occc1C 83836905 SQRYRNLLUYUSHR-UHFFFAOYSA-N 249.270 1.865 0 40 BDAB COc1cc(N[C@@H](C)[C@H]2CCCO2)ncn1 85484950 HBRXRLAAIMLAAT-DTWKUNHWSA-N 223.276 1.465 0 40 BDAB CC(C)c1cc(C(=O)N2CCCO2)cc(=O)[nH]1 97163156 PZRFPZPFOSLBKR-UHFFFAOYSA-N 236.271 1.276 0 40 BDAB CN1CCC(C(=O)NC2CCCCC2)CC1 60580409 NUOUYKXGYWICQM-UHFFFAOYSA-N 224.348 1.777 0 40 BDAB CCCCNC(=O)c1cnn(CC)c1N 1548919443 VZIUPHCVTIAWDL-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB CC(C)(C)OC(=O)N1CCC([C@H](F)CN)CC1 258109950 XAMNDOGGCPIXBA-SNVBAGLBSA-N 246.326 1.930 0 40 BDAB CC[C@H](C)[S@@](=O)c1snnc1C 5197132 PLAUHMOYRZLVSA-UJOLQPBBSA-N 204.320 1.753 0 40 BDAB [O-][n+]1ccn(O)c1-c1ccc(Cl)cc1 5676240 JRAJATAUMDBNRZ-UHFFFAOYSA-N 210.620 1.679 0 40 BDAB CC(C)C[C@H](N)C(=O)N1CCC(C)CC1 11960891 KQJZWORGIQZKCE-NSHDSACASA-N 212.337 1.618 0 40 BDAB CC(=O)N[C@@H]1CCCC[C@H]1N(CCO)C(C)C 169676203 KFMFJKAQLUCOSW-CHWSQXEVSA-N 242.363 1.136 0 40 BDAB c1cncc(C[C@@H]2CC3(CCNCC3)CO2)c1 205697060 UPQPRQBJCVILDJ-CYBMUJFWSA-N 232.327 1.783 0 40 BDAB CC(=O)N1CC(Cc2nccc3ccn(C)c23)C1 205679365 ANFSTAUDOYTMOL-UHFFFAOYSA-N 243.310 1.594 0 40 BDAB O=C(O)C(Cc1ccc(Cl)cc1)C(=O)O 2505297 QNZGBKFZLKIUPN-UHFFFAOYSA-N 228.631 1.668 0 40 BDAB in-vitro CCCC(=O)Nc1ccc(N(C)C)nc1 20360230 ZQURPZZCHODCCW-UHFFFAOYSA-N 207.277 1.886 0 40 BDAB O=C(c1ccoc1)N1CC(Oc2cccnc2)C1 238875501 NYBLPJRPEIESDN-UHFFFAOYSA-N 244.250 1.578 0 40 BDAB Cn1ccn(-c2ccccc2Cl)c(=O)c1=O 2086952846 RYIXWQRYWHHPLG-UHFFFAOYSA-N 236.658 1.190 0 40 BDAB CN(C)c1nccn2nc(C3CC3)cc12 2086850158 KYKCXSSQMYRUHX-UHFFFAOYSA-N 202.261 1.673 0 40 BDAB Nc1c2c(cc3c1[C@H](CO)CC3)CCC2 2088617658 BPHKCOWYRHIVRF-JTQLQIEISA-N 203.285 1.780 0 40 BDAB COc1nc2ccccc2cc1C(=O)O 20446184 SWFGCMGJIYVJFX-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB COC(=O)[C@H](C)NC(=O)NCc1cccs1 2401783 TZDGCIUDCOQTJA-ZETCQYMHSA-N 242.300 1.109 0 40 BDAB Cc1nc(CN[C@@H](C(=O)O)C(C)C)cs1 20284351 YRENBAWBOHWNLK-SECBINFHSA-N 228.317 1.650 0 40 BDAB in-vitro CN(Cc1ccccc1)C(=O)CN1CCCC1 2649461 JZMPVKAAGJORTE-UHFFFAOYSA-N 232.327 1.741 0 40 BDAB COc1cccc(C[C@@H](C)NO)c1OC 1689362 HZRFFKUXAVKLAM-MRVPVSSYSA-N 211.261 1.614 0 40 BDAB O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCO 4203458 PTUSESQIGBGKTB-QWHCGFSZSA-N 249.310 1.202 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H](N)C2)cc1F 50228442 GHVRFOFQUJAIGQ-JTQLQIEISA-N 222.263 1.307 0 40 BDAB C#Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1 59102529 FLHDTNWRXMTPMP-NSHDSACASA-N 228.251 1.104 0 40 BDAB Cc1nn(C)cc1CNc1cn(C)nc1C 20350915 XFTCRBYAOZVONA-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB COc1ccccc1[C@@H]1CCC(=O)NC1 57493022 AGWGVWHJSGTELP-SECBINFHSA-N 205.257 1.689 0 40 BDAB CSc1nc(C(F)(F)F)cc(=O)n1C 1400831 PBQNVDKEOYJSNU-UHFFFAOYSA-N 224.207 1.521 0 40 BDAB O=Cc1nccn1OCc1ccccc1 1405623 BLHYKVLTRXUOFU-UHFFFAOYSA-N 202.213 1.324 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)CC[C@@H]1C(=O)O 107256680 VRAVGIAPUYVLMZ-JGVFFNPUSA-N 247.266 1.809 0 40 BDAB COc1ccc(-c2nc(CO)no2)cc1 57218721 FSYAFBNYQOUWKT-UHFFFAOYSA-N 206.201 1.238 0 40 BDAB in-vitro CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccs1 57341413 AAPFIMRYQDNKFR-IMTBSYHQSA-N 225.269 1.352 0 40 BDAB in-vitro Cc1ccc(C(=O)NC2CCNCC2)cc1 12636172 YOEGOTABDHBSJE-UHFFFAOYSA-N 218.300 1.477 0 40 BDAB in-vitro CCn1ccc(C(=O)Nc2nc(C)cc(C)n2)n1 27971238 VJJYARUORSJJHG-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB COc1ccc(OC)c(CC2OCCO2)c1 2529064 GBEFCBOEGMNXCV-UHFFFAOYSA-N 224.256 1.619 0 40 BDAB CCCn1nc(C(=O)N[C@H](C)CC)ccc1=O 11781853 ITOJPUIFHXBMFO-SECBINFHSA-N 237.303 1.182 0 40 BDAB CCC[C@@H](C(=O)OC)N1C[C@H](C)O[C@@H](C)C1 22538701 UYPJBOGWTMBELU-DCAQKATOSA-N 229.320 1.437 0 40 BDAB O=C(O)COc1ccnc2c(F)ccc(F)c12 64875175 ZEWSKOAHLHNICO-UHFFFAOYSA-N 239.177 1.976 0 40 BDAB Cc1ccc(CNC(=O)[C@@H]2CCCO2)cc1F 12982602 ICJBNLAFAZRUIU-LBPRGKRZSA-N 237.274 1.929 0 40 BDAB Cc1nn(C)c(C)c1C(=O)Nc1ncccn1 27982610 NHQWYRUKDMCQBQ-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB Cc1cccc(C(=O)N2CC(O)C2)c1C 62808454 HNJNPZYLKPPLAU-UHFFFAOYSA-N 205.257 1.120 0 40 BDAB CCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O 4016093 AVHMQOCTQPJPSE-UHFFFAOYSA-N 247.298 1.980 0 40 BDAB C[C@@H](O)[C@@H]1CCCCN1Cc1cccnc1 69814871 PSGAHSBNYBHBII-YPMHNXCESA-N 220.316 1.817 0 40 BDAB COC(=O)c1cc2nccc(C3CC3)n2n1 4294250 LMGDCQPGJBSJMD-UHFFFAOYSA-N 217.228 1.393 0 40 BDAB CC(C)OCCCC(=O)N[C@H]1CCC[C@@H]1O 96010572 VIBDAKBIUOXGEG-QWRGUYRKSA-N 229.320 1.221 0 40 BDAB C1=CCOC2(CCN(c3ncccn3)CC2)OC1 5380367 LTTFZFDLYXGFBT-UHFFFAOYSA-N 247.298 1.376 0 40 BDAB CC[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 22220592 MFVGNVWWWJGWNR-ZYHUDNBSSA-N 249.310 1.845 0 40 BDAB O=CN1CCN(c2ccc(F)cc2)CC1 6970660 XJCOKPDDWLDIFV-UHFFFAOYSA-N 208.236 1.104 0 40 BDAB Cc1ccccc1CNc1ccc2nnnn2n1 8939929 VXXIVYJAYHLPES-UHFFFAOYSA-N 240.270 1.440 0 40 BDAB COC(=O)c1ccc(O)c([C@H](O)C2CC2)c1 67802446 IHLQHDRYAKIQBH-LLVKDONJSA-N 222.240 1.622 0 40 BDAB COc1ccc(OC)c([C@H]2C[C@]2(CN)CO)c1 62713397 YECZMYYTOKQJNL-YPMHNXCESA-N 237.299 1.129 0 40 BDAB CSc1cc2c(cc1C=O)OCCO2 71372346 LOSQLDCQKAVBGB-UHFFFAOYSA-N 210.254 1.992 0 40 BDAB in-vitro CCOC(=O)[C@H]1CCCN(C2CCOCC2)C1 69311004 MCOUFMSJEJHYRP-NSHDSACASA-N 241.331 1.441 0 40 BDAB CN1CCN(c2ccc(C(=O)O)s2)CC1 8375971 SQFPEVWPSMPQOE-UHFFFAOYSA-N 226.301 1.198 0 40 BDAB COC(=O)/C(=C/c1ccccc1)NC(C)=O 17141875 USKHBABPFFAKJD-FLIBITNWSA-N 219.240 1.337 0 40 BDAB O=C1N=C(c2ccccc2)NC12CCCC2 22115426 UCSYXQRNSALHOK-UHFFFAOYSA-N 214.268 1.876 0 40 BDAB CCN(CC(=O)O)C(=O)c1ccc(C)cc1F 94913618 PFIKQZOCSXDABD-UHFFFAOYSA-N 239.246 1.681 0 40 BDAB COc1cccc(CN2CC(n3cccn3)C2)c1 71879118 DWHPMBYDYNOOCS-UHFFFAOYSA-N 243.310 1.949 0 40 BDAB Cc1noc(C)c1NS(=O)(=O)CC(C)C 84025609 IARKMQXGJJNTMX-UHFFFAOYSA-N 232.305 1.689 0 40 BDAB Cc1ccc(CC2(O)CCNCC2)cc1 38996981 DGNFSJPAWJLVOH-UHFFFAOYSA-N 205.301 1.652 0 40 BDAB C[C@H]1CC(=O)N(Cc2nccs2)C1=O 89739570 LWYQXTCWYTTYKZ-LURJTMIESA-N 210.258 1.038 0 40 BDAB COc1ccccc1CN(CC(=O)O)C(C)C 33465949 DSRKIEPUPHJKDM-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB O=C(O)c1ccc(Oc2cccnc2)nc1 34962972 CEWOYTTXUADNFS-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB Cc1cn2c(nc(=O)c3cccnc32)s1 382820 UVMANZGFIFOIDD-UHFFFAOYSA-N 217.253 1.613 0 40 BDAB biogenic O=S1(=O)C[C@@]2(N3CCCC3)CCCC[C@H]21 31672282 RLYYJMGLABZEAL-MNOVXSKESA-N 229.345 1.192 0 40 BDAB O=C(O)C(C(=O)O)[C@@H]1CCC(F)(F)C1 675007638 CJKPHQICHQZSAM-SCSAIBSYSA-N 208.160 1.207 0 40 BDAB CCCCN(CC)C[C@@H](O)CNC1CC1 34978517 HFRCFHDXTUFJHP-LBPRGKRZSA-N 214.353 1.221 0 40 BDAB O=C(O)c1cn[nH]c1Cc1ccccc1F 71980913 VZDXMCMDKOWSCA-UHFFFAOYSA-N 220.203 1.838 0 40 BDAB CN1CCC[C@@H](c2ccnc(C(=O)O)c2)C1 72344032 KVQCXVKTVGYKSJ-SNVBAGLBSA-N 220.272 1.589 0 40 BDAB NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1 78453957 KCNCYZMNTYNMKA-UHFFFAOYSA-N 238.674 1.787 0 40 BDAB Cc1ccc(CNC(=O)c2csnn2)n1C 79042791 OBPGXPGFBCQXLN-UHFFFAOYSA-N 236.300 1.115 0 40 BDAB COc1ccccc1NC(=O)N/C=C/C(=O)O 222697286 IUPLSAJHVMUNEB-VOTSOKGWSA-N 236.227 1.415 0 40 BDAB CCOC(=O)c1cc(-c2ccc(N)cc2)n[nH]1 83185551 OEGMSJDSWXXQPQ-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB CCCC(=O)Nc1cnc(-n2cccn2)nc1 224241209 ZIZNVZRVXGHJJG-UHFFFAOYSA-N 231.259 1.401 0 40 BDAB COCCNCc1ccc(Cc2ccco2)n1C 226021353 CUOCJBBFEABXJX-UHFFFAOYSA-N 248.326 1.945 0 40 BDAB CON(C)C(=O)c1ccc(Br)o1 44287197 NHKPOSQRUUNONK-UHFFFAOYSA-N 234.049 1.676 0 40 BDAB Cc1nc2ccc(C3(C(=O)O)CC3)cc2[nH]1 82595863 KNYGHQQOCHYYSP-UHFFFAOYSA-N 216.240 1.988 0 40 BDAB O=C(O)c1cnccc1NC[C@@H]1CCCO1 88109680 NNZADXXRGKHENA-QMMMGPOBSA-N 222.244 1.371 0 40 BDAB Cc1ccc(OC(C)C)c(CNCCO)c1 95094929 JWDAXRKOKSYSCC-UHFFFAOYSA-N 223.316 1.864 0 40 BDAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1 96057764 QAANQOCCCAYXTE-BFHYXJOUSA-N 248.326 1.460 0 40 BDAB CCN(Cc1cccnc1)C[C@H]1CCCN1 96511171 FHSLQNOUWQAVMY-CYBMUJFWSA-N 219.332 1.656 0 40 BDAB Cn1nc(-c2ccccc2)c(C=O)c1O 91302235 ARONMVLHMSFNNF-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB CCn1ccc(=O)c(NC(=O)[C@H]2C[C@H]2C)c1 95451130 CACPLMWSCNQQHF-BDAKNGLRSA-N 220.272 1.463 0 40 BDAB Cc1nn(C)c(C)c1OCC(=O)N1CCCC1 95411118 XDJGYHJHMWAQTA-UHFFFAOYSA-N 237.303 1.038 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccnc(NC)c1 257221052 DNHRHCZRUSNEPU-NSHDSACASA-N 248.330 1.006 0 40 BDAB Cn1nc(NCCc2ccccc2)cc1C(N)=O 256051679 KDNVEPKVDREMBF-UHFFFAOYSA-N 244.298 1.174 0 40 BDAB CC[C@@H](C)n1nccc1CNCc1cnn(C)c1 256054005 UPCJIBFPQGDZBK-LLVKDONJSA-N 247.346 1.877 0 40 BDAB COC(=O)c1cc(C(C)=O)ccc1OC 32232684 KPDRDAXDDZAPHS-UHFFFAOYSA-N 208.213 1.684 0 40 BDAB O=C(Cn1cccn1)N1CCC(CF)CC1 295696816 GHNDKSMVSOHAED-UHFFFAOYSA-N 225.267 1.091 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@@H]12 953075063 FVIOYKSVDDXEPL-LDYMZIIASA-N 212.293 1.345 0 40 BDAB O=C(O)[C@@H]1CCN(C(F)(F)C(F)(F)F)C1=O 953109228 HOPLVJANFQCSCW-GSVOUGTGSA-N 247.119 1.075 0 40 BDAB CCc1cnc(NC(=O)c2cnc(C)[nH]2)o1 887238642 NDKSHHUPEJUBER-UHFFFAOYSA-N 220.232 1.521 0 40 BDAB CC(C)N1CCC[C@@H](c2cc(CO)[nH]n2)C1 72381382 RRCRDTWYTIROHU-SNVBAGLBSA-N 223.320 1.490 0 40 BDAB CCN(CC(=O)O)c1ccccc1OC 76584654 WWXLPKDLXBZEFC-UHFFFAOYSA-N 209.245 1.606 0 40 BDAB COCC(=O)Nc1cccc(-c2nnco2)c1 24743803 OAIMUAAPCMWNDN-UHFFFAOYSA-N 233.227 1.322 0 40 BDAB CN(C)CCCNC(=O)Cc1ccccc1 5508971 VUYIURWVMWMFHR-UHFFFAOYSA-N 220.316 1.297 0 40 BDAB COc1ccccc1OC[C@@H]1CNCCO1 11587411 CHUROPRTMCQLIS-JTQLQIEISA-N 223.272 1.062 0 40 BDAB COc1ccccc1N1[C@H](C)CNC[C@H]1C 11632706 PMERMTHNCBOXDU-GHMZBOCLSA-N 220.316 1.882 0 40 BDAB Cc1ccc(C(=O)N(C)CC(=O)N(C)C)c(C)c1 12928581 AFPUUFIMFOAMDI-UHFFFAOYSA-N 248.326 1.464 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccncc1 18126905 YJRRAUYBGKRWRK-SKWLPYGWSA-N 240.262 1.393 0 40 BDAB Cc1n[nH]c(=O)nc1NCc1cccs1 19942592 NRYYGZDSIIZXNC-UHFFFAOYSA-N 222.273 1.147 0 40 BDAB C[C@H](NC(=O)Nc1ncco1)c1ccccn1 158442798 SFEXMCUDHODQIH-QMMMGPOBSA-N 232.243 1.952 0 40 BDAB C/C=C/C(=O)N1CC[C@H](Oc2ccncn2)C1 575610230 FRZYHHZWOHDZRK-PBKGFPTLSA-N 233.271 1.032 0 40 BDAB O=C(NCC1(O)CCCC1)c1cccs1 36110389 OMUHTWQVHRPYHB-UHFFFAOYSA-N 225.313 1.783 0 40 BDAB CN(C)c1cc(N2CCSCC2)ncn1 390830145 JCFCHNJXLDEYQM-UHFFFAOYSA-N 224.333 1.096 0 40 BDAB C[C@@H](O)CNCc1ccc(Cl)s1 35116702 RPHDTJJEJMSENJ-ZCFIWIBFSA-N 205.710 1.872 0 40 BDAB COc1cc(N[C@@H]2CC[C@@H]2O)ccc1F 585299009 YWKYLWSWQCBNNY-ZJUUUORDSA-N 211.236 1.770 0 40 BDAB C=CCn1c(=O)c2ccccc2n2nncc12 22721443 ZXRARHWGKIDADI-UHFFFAOYSA-N 226.239 1.230 0 40 BDAB COC[C@@H](C)NC(=O)CCc1c(C)noc1C 40460878 GSIKACAKKMWSKH-MRVPVSSYSA-N 240.303 1.375 0 40 BDAB COC(=O)[C@H](C)N1CCC(N2CCCC2)CC1 51952578 NKGPFPCZUQEXIM-NSHDSACASA-N 240.347 1.108 0 40 BDAB CC(C)CNC1=NS(=O)(=O)c2ccccc21 149296 YSUPAKKXLJBXCF-UHFFFAOYSA-N 238.312 1.381 0 40 BDAB Cc1cccc(NC(=O)Nn2cnnc2)c1 288248 NIZWFAAIXMDZSJ-UHFFFAOYSA-N 217.232 1.362 0 40 BDAB CCOc1ccc(NC(N)=O)cc1OCC 2661429 AFDOJBVZIYNGGJ-UHFFFAOYSA-N 224.260 1.975 0 40 BDAB N=C(N)c1cccc(I)c1 1439377 XJQGSJBTLSVOQF-UHFFFAOYSA-N 246.051 1.575 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C)N1C1CCCCC1 1580706 WDIDDUQBKWESQH-KOLCDFICSA-N 211.305 1.955 0 40 BDAB Cc1cn(C2CCCCC2)c(=O)[nH]c1=O 1681192 KMKDOEBFMRRNPY-UHFFFAOYSA-N 208.261 1.350 0 40 BDAB O=C(Cc1cccc(Cl)c1)N1CCNCC1 41281034 FVEBLDXYHGOAPL-UHFFFAOYSA-N 238.718 1.314 0 40 BDAB in-vitro Cc1cccn(C(=O)c2ccccc2)c1=N 4991648 ZOEPMPSSEBNGPW-UHFFFAOYSA-N 212.252 1.964 0 40 BDAB COC(=O)C1(C)COP(=O)(N2C[C@H]2C)OC1 4995810 DREMYNJFVPRNAF-SHPGHOGKSA-N 249.203 1.025 0 40 BDAB CNC(=O)c1ccc(NC(C)=O)c(OC)c1 71487972 NAKWSXJOCQXFIK-UHFFFAOYSA-N 222.244 1.013 0 40 BDAB CN(CC(=O)O)c1nc2ccccc2s1 22168548 USYIIHFJNNAEMI-UHFFFAOYSA-N 222.269 1.817 0 40 BDAB in-vitro O=Cc1cccn1-c1ccc(C(=O)O)cc1O 8701965 ZKBXPBOIMXOXOY-UHFFFAOYSA-N 231.207 1.694 0 40 BDAB O=C(O)/C=C/Cn1cc(Br)cn1 51859250 IODJGCJXAFKZQY-OWOJBTEDSA-N 231.049 1.286 0 40 BDAB CCc1[nH]nc(N)c1-c1ccc2c(c1)OCO2 34975925 HOIKFVDINPZEHS-UHFFFAOYSA-N 231.255 1.950 0 40 BDAB CCOC(=O)C1=CNc2ccccc2N1 102416711 ADDJGHUMRUQGBH-UHFFFAOYSA-N 204.229 1.929 0 40 BDAB Cc1onc(C(=O)O)c1C(=O)c1ccccc1 114994199 XTNARTWCRXZKJR-UHFFFAOYSA-N 231.207 1.912 0 40 BDAB CCC(=O)Nc1ccc(C)c(-n2cnnn2)c1 35537993 VSUXMXGQJRWYKV-UHFFFAOYSA-N 231.259 1.319 0 40 BDAB Cc1nnc2ccc(N[C@@H]3CCCOC3)nn12 68702509 AYPUXRNDVYEAJG-SECBINFHSA-N 233.275 1.024 0 40 BDAB CCOC(=O)c1ccoc1CN1CCOCC1 58283205 TWMWCOSYAGGZGA-UHFFFAOYSA-N 239.271 1.289 0 40 BDAB CCc1ccc(CCC(=O)NCCOC)cc1 10367706 DMGBUPHCODJHJS-UHFFFAOYSA-N 235.327 1.944 0 40 BDAB CCNC(=O)c1ccc(OCC)c(N)c1 20155575 PPLHNTNUVIZLJN-UHFFFAOYSA-N 208.261 1.417 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccsc1 46089299 RDKILZFTIFWWJS-JTQLQIEISA-N 224.329 1.631 0 40 BDAB COc1ccc(C)cc1CN1CCC(O)CC1 48343985 QCYVUEZOOLDIGR-UHFFFAOYSA-N 235.327 1.960 0 40 BDAB COCCCNCc1cnc(NC(C)C)nc1 62717645 OFUXZBKBJDYMCK-UHFFFAOYSA-N 238.335 1.423 0 40 BDAB COCCNC(=S)N1[C@@H](C)CCC[C@H]1C 18162219 DGZAUHRPXBXTLA-AOOOYVTPSA-N 230.377 1.770 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1c(F)cccc1Cl 7357439 YLNLIAJYVDNINT-SSDOTTSWSA-N 244.697 1.785 0 40 BDAB CCOC(=O)CCCCCN1CCC(O)CC1 71292784 UBVPAGLGBARBNN-UHFFFAOYSA-N 243.347 1.567 0 40 BDAB CC[C@@](C)(N)c1nc(C(F)F)cc(=O)[nH]1 68577444 GLLLRSAYMJSXOM-SECBINFHSA-N 217.219 1.291 0 40 BDAB NCCNC(=O)c1cc2ccccc2o1 19503845 CCAVKCMCVKKVNT-UHFFFAOYSA-N 204.229 1.121 0 40 BDAB Cc1nnc2ccc(N3CCS[C@@H](C)C3)nn12 68701239 HQFGAOPVJUEUEU-QMMMGPOBSA-N 249.343 1.374 0 40 BDAB Cc1ccc(F)cc1C(=O)/N=c1\[nH]nc(C)n1C 96010872 AXDABLCVVKNECD-UHFFFAOYSA-N 248.261 1.245 0 40 BDAB CCCn1ccc(C(=O)Nc2ccccn2)n1 27971468 FSZGIARGUOZSAH-UHFFFAOYSA-N 230.271 1.940 0 40 BDAB Cc1cccc(CC(=O)Nc2cnccn2)c1 97146068 ISFQDUKANNVQPT-UHFFFAOYSA-N 227.267 1.966 0 40 BDAB COC[C@H](C)NC(=O)N(C1CC1)[C@H](C)C1CC1 71921486 YNMMRVIUOGPFGD-VHSXEESVSA-N 240.347 1.994 0 40 BDAB C[C@]1(CO)CCCN1Cc1ccccn1 97135283 MVSIOZRXDBAUAT-GFCCVEGCSA-N 206.289 1.428 0 40 BDAB NC(=O)N(Cc1cccc(O)c1)CC1CC1 72309503 ZNULKSUCBLVYDT-UHFFFAOYSA-N 220.272 1.683 0 40 BDAB COC(=O)Nc1ccc(NC(C)=O)cc1F 97084153 FEDUTDSCTRAIHR-UHFFFAOYSA-N 226.207 1.962 0 40 BDAB Cc1ccc(OCc2nc(N)no2)cc1 88613656 JJFMGFORHRQKMS-UHFFFAOYSA-N 205.217 1.539 0 40 BDAB in-vitro CN1CC(=O)Nc2ccc(Br)cc21 86158694 PEBBLUUDVVUJSY-UHFFFAOYSA-N 241.088 1.837 0 40 BDAB CCOc1ccccc1[C@H]1C[C@@]1(CN)CO 62713353 FOHHAUWFXFOJIL-DGCLKSJQSA-N 221.300 1.510 0 40 BDAB CCOC(=O)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12 26897538 YUKFHBYDDJRSIY-PBWFPOADSA-N 245.322 1.928 0 40 BDAB CCc1nc(CNC(=O)c2cccc(F)c2)no1 33605331 SFKADTWZCSKGNT-UHFFFAOYSA-N 249.245 1.701 0 40 BDAB COc1cc(OC)c(OC)cc1CC[C@@H](C)N 1321421 PDUFRZLKPVMEJH-SECBINFHSA-N 239.315 1.992 0 40 BDAB biogenic CN(C)CCSc1nc(CC(=O)O)cs1 70598145 RFUKNAHFYMPTMQ-UHFFFAOYSA-N 246.357 1.424 0 40 BDAB CCOC(=O)N1CCC[C@@]2(CCCNC2)C1 33426528 TVFHOMIVTSQARB-GFCCVEGCSA-N 226.320 1.609 0 40 BDAB COC(=O)C[C@@H]1[C@@H](N)C[C@H]1OC(C)(C)C 1535644784 OMUJACOHJYZZRD-HRDYMLBCSA-N 215.293 1.080 0 40 BDAB CCn1cnc2c(N3C[C@H](C)[C@@H]3C)ncnc21 521395209 ZQCOIIYXAXWXTD-IUCAKERBSA-N 231.303 1.691 0 40 BDAB C[C@H]1[C@@](c2ccccc2)(N(C)C)CS1(=O)=O 31760217 DAHLIVHEFCNDLW-JQWIXIFHSA-N 239.340 1.260 0 40 BDAB Cc1cc(Cl)nc(N2CCC[C@H](CO)C2)n1 72203235 CPDCKNXDNOYVJR-VIFPVBQESA-N 241.722 1.647 0 40 BDAB c1cncc(C[C@H]2CCN(c3cnccn3)C2)c1 72381660 GYASTWCNTNTXAS-CYBMUJFWSA-N 240.310 1.941 0 40 BDAB COc1cccc(-c2ncc(C(=O)O)cn2)c1 40449095 IUFNADMWBQMROM-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB C[C@@H](O)Cc1cc(Br)ccn1 84287929 OSYARMWPYONNTQ-ZCFIWIBFSA-N 216.078 1.767 0 40 BDAB Cc1cc(Cc2ncccc2C)c(=O)[nH]n1 199803800 MXXHHWYDDNSKPN-UHFFFAOYSA-N 215.256 1.373 0 40 BDAB COCCCn1c(C)nc2ccc(N)cc21 223768125 GCZWDNRMEBRFBA-UHFFFAOYSA-N 219.288 1.963 0 40 BDAB CC1(C)Oc2c(ccnc2Cl)NC1=O 228939570 DLMRKAXBIZBDBQ-UHFFFAOYSA-N 212.636 1.845 0 40 BDAB Cc1cc(C)n(CC(C)C)c(=O)c1C(=O)O 49819299 GMMYWRGHKYKZHF-UHFFFAOYSA-N 223.272 1.819 0 40 BDAB Cc1nnc(CCC(=O)N2CCC[C@H](C)C2)o1 41193415 DYYGSNWXSIWQNT-VIFPVBQESA-N 237.303 1.569 0 40 BDAB CC1(C)CC(=O)[C@H]2C(c3ccco3)=NN[C@@H]2C1 228976337 FAAMESGVADOKSO-KCJUWKMLSA-N 232.283 1.961 0 40 BDAB O=C(O)C1([C@@H]2CCCS2(=O)=O)CCCCC1 85399339 PNFVMGUUPUNPCJ-VIFPVBQESA-N 246.328 1.599 0 40 BDAB COc1ncccc1C(=O)N[C@@H]1CCC[C@@H]1F 334987669 HEQKGKAWDCSADB-VHSXEESVSA-N 238.262 1.711 0 40 BDAB CC(C)c1nc(Br)n(C)n1 96032210 CXPXYCOXEHTOJQ-UHFFFAOYSA-N 204.071 1.701 0 40 BDAB C[C@](Cl)(C(=O)c1ccccc1)S(C)(=O)=O 96518302 NWYOFOFUWFRIRO-SNVBAGLBSA-N 246.715 1.869 0 40 BDAB Cn1cccc1CN1CCCC[C@H]1CN 96523619 LICOREMQXJUMQE-NSHDSACASA-N 207.321 1.338 0 40 BDAB COC(=O)c1ccc(-c2ncn(C)n2)cc1 95532230 DXLQCMYZSJOGDG-UHFFFAOYSA-N 217.228 1.269 0 40 BDAB COC[C@H]1CCN(C(=O)Nc2cccnc2)C1 95399873 AFCJHNNPPBDKCF-JTQLQIEISA-N 235.287 1.582 0 40 BDAB COC(=O)[C@@H](C)SCC[C@@H]1CCCN1C 97102251 FYZRCKFLMSGIGQ-ZJUUUORDSA-N 231.361 1.765 0 40 BDAB COc1ccc(C)nc1NC(=O)N[C@H]1C[C@@H]1C 97378676 IIXPYCGNYQQLBA-CBAPKCEASA-N 235.287 1.929 0 40 BDAB CC(C)=CCCNC(=O)NCCC1(O)CCC1 252497281 QCWXLRMOFIFEJR-UHFFFAOYSA-N 240.347 1.947 0 40 BDAB c1cc([C@@H]2CCN(Cc3cscn3)C2)[nH]n1 257325793 WULJTLLPQDLRFG-SECBINFHSA-N 234.328 1.856 0 40 BDAB CCn1cc(CNc2cn(C)nc2OC)c(C)n1 256053787 SWAUEXZHAKIDHN-UHFFFAOYSA-N 249.318 1.566 0 40 BDAB CS(=O)(=O)N1CC[C@@H](c2ccccc2)C1 44225343 FWJAYFSOYXEMOL-LLVKDONJSA-N 225.313 1.436 0 40 BDAB c1nc(N2C[C@H]3C[C@H]2CO3)c2sccc2n1 370351481 PEROYNSECPLUSZ-JGVFFNPUSA-N 233.296 1.669 0 40 BDAB NCCc1nc([C@H]2CCCSCC2)no1 575415005 FVLWWTLZKYNKLL-QMMMGPOBSA-N 227.333 1.572 0 40 BDAB CC1(C)CO[C@@H](CC(=O)N[C@@H]2CCOC2)C1 889678765 FDHKADOICVICKI-ZJUUUORDSA-N 227.304 1.097 0 40 BDAB NCCNc1nccc2ccc(F)cc12 82765957 YLXNDCJORFOHLZ-UHFFFAOYSA-N 205.236 1.745 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H]3CCC[C@H]3C2)c(=O)[nH]1 98019140 HMAGLXOTEBJQIC-QWRGUYRKSA-N 246.310 1.555 0 40 BDAB NC(=O)[C@]1(F)CCN(Cc2ccccc2)C1 575621959 FWXAVFBYVKPAJP-LBPRGKRZSA-N 222.263 1.086 0 40 BDAB CC(C)(C)OC(=O)NCc1nnc(S)o1 7952075 UXCJIHFSZPQGDG-UHFFFAOYSA-N 231.277 1.383 0 40 BDAB in-vitro CN1C(=O)C[C@@]2(C)c3cc(C=O)ccc3N(C)[C@H]12 5551156 UMKOCSMVWWOGSB-KGLIPLIRSA-N 244.294 1.395 0 40 BDAB COC[C@H](C)NC(=O)c1ccc2c(c1)CCC2 12932127 QKFHISCSVGWMLK-JTQLQIEISA-N 233.311 1.940 0 40 BDAB C[C@@H](O)CNC(=O)c1ccc2ccccc2c1 12974262 YZWWHQNOWLIPIR-SNVBAGLBSA-N 229.279 1.950 0 40 BDAB O=C(O)[C@H](SC1=NCCN1)c1ccccc1 19593709 REVCAXNXOYGHJF-SECBINFHSA-N 236.296 1.505 0 40 BDAB C/C=C(/CC)[C@]1(C(C)C)C(=O)N=C(O)NC1=O 5447579 YHVWPLGZXKWTFF-YVMONPNESA-N 238.287 1.556 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](N)[C@H]2C[C@H]2C1 250595828 RGUXKOMAMWNWBO-CIUDSAMLSA-N 212.293 1.201 0 40 BDAB COCCOC(=O)[C@@H](C)Oc1cccc(N)c1 31897207 CUHAGPPIKNZBKT-SECBINFHSA-N 239.271 1.226 0 40 BDAB NC(=O)c1ccc(OCC(=O)c2ccc[nH]2)cc1 6290141 WDFQGZLZTJXPHD-UHFFFAOYSA-N 244.250 1.375 0 40 BDAB FC[C@H]1CCN(c2ncnc3cnccc23)C1 2086938283 XHIYTRBKIMEIPH-SECBINFHSA-N 232.262 1.821 0 40 BDAB Cc1nccc(O[C@@H]2Cc3ccccc3[C@@H]2N)n1 585652182 LVUWDSXOPZFKSH-OCCSQVGLSA-N 241.294 1.789 0 40 BDAB Cc1nc(Cl)cc(N(C)C[C@H]2CCOC2)n1 96453825 DPXDMHRKAUKWFV-SECBINFHSA-N 241.722 1.911 0 40 BDAB Cc1cc(C(=O)O)n2nc(C(F)(F)F)nc2n1 20216527 SWQMWFCDBDSECP-UHFFFAOYSA-N 246.148 1.150 0 40 BDAB in-vitro C[C@@H](Cc1ccco1)NC(=O)[C@H](C)n1cccn1 40510209 OUCSLKPUWMTUOB-QWRGUYRKSA-N 247.298 1.785 0 40 BDAB O=C(NCCSCCCO)C1[C@@H]2CCC[C@@H]12 101719319 FWEUYBYPMOIEKO-NXEZZACHSA-N 243.372 1.264 0 40 BDAB COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C 87416346 SLOLMQZWHOQIEZ-BDAKNGLRSA-N 243.303 1.662 0 40 BDAB Cc1cccc(N2CCN(CCCN)CC2)c1 11805319 DKKAQYKNOCNRSI-UHFFFAOYSA-N 233.359 1.466 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)NCc1ccoc1 46464782 VBZAPJGKCSLWRG-SNVBAGLBSA-N 248.286 1.364 0 40 BDAB O=C(CC1CCCCC1)OCCOCCO 1696883 VPTGVCWEIVOYDL-UHFFFAOYSA-N 230.304 1.509 0 40 BDAB COc1cc(OC)c2c(c1)O[C@@H]1OC(=O)C[C@@H]21 1708682 WEMBJULXMKZRNL-JVXZTZIISA-N 236.223 1.453 0 40 BDAB COc1cc2cc[n+](C)c(C)c2cc1O 1719340 RAAPNYAPTPZKMO-UHFFFAOYSA-O 204.249 1.687 0 40 BDAB Cn1ccnc1C[C@@](C)(O)c1ccccc1 3954492 NTGAQWUCYHPCTF-CYBMUJFWSA-N 216.284 1.870 0 40 BDAB in-vitro CCC(=O)N(C)C[C@@H]1COc2ccccc2O1 32966912 OUUSAXMBFYTYFS-SNVBAGLBSA-N 235.283 1.695 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2[C@@H](C(=O)O)[C@@H]21 100666636 GUOCNDJUQRXVIX-DJLDLDEBSA-N 241.287 1.717 0 40 BDAB O=C(NCc1noc(-c2ccco2)n1)C1CC1 33327830 BFKLHUPWHSUABM-UHFFFAOYSA-N 233.227 1.356 0 40 BDAB COCCNCCNc1ccc(F)cc1 53388669 SJRFAKPYRQMPTF-UHFFFAOYSA-N 212.268 1.474 0 40 BDAB in-vitro CCOC(=O)c1cccc(NC(=O)CCN)c1 8732989 ZLRRUMQPAHEPPP-UHFFFAOYSA-N 236.271 1.151 0 40 BDAB CN1C(=O)C[C@H]2[C@@H]1CCN2Cc1ccoc1 107799884 IEYZUUNCLCAFFI-QWRGUYRKSA-N 220.272 1.085 0 40 BDAB Cc1nc2ccccc2c(=O)n1N1[C@H]2CCC[C@@H]21 104218694 CCDHIIZKBXUFID-STQMWFEESA-N 241.294 1.578 0 40 BDAB CCOc1ccccc1-n1nnnc1SC 24839176 SSXORDFDCSWFHR-UHFFFAOYSA-N 236.300 1.783 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)C2=COCCO2)C1 3241721 SZOCYZFNYOVTJZ-UWVGGRQHSA-N 225.288 1.379 0 40 BDAB COc1ccc2c(c1)[C@H]1CCCN[C@H]1CO2 59470875 ODUMGSVRAHLVDM-PWSUYJOCSA-N 219.284 1.923 0 40 BDAB CN[C@H](CN)c1ccccc1Br 50269919 GPFZOTUSZMDDIF-SECBINFHSA-N 229.121 1.668 0 40 BDAB CN1C(=O)CC[C@@H](C(N)=O)[C@@H]1c1ccccc1 62152167 AAPYFDAXQGYUCK-PWSUYJOCSA-N 232.283 1.081 0 40 BDAB in-vitro C[C@@H](CN)n1nc(-c2cccs2)ccc1=O 58034463 ZVLROAGERVSWQM-QMMMGPOBSA-N 235.312 1.492 0 40 BDAB CCCC[C@@]1(c2ccccc2)NC(=O)NC1=O 3317487 XNBWIJWUENNNSW-ZDUSSCGKSA-N 232.283 1.912 0 40 BDAB O=C(NCC(F)(F)F)c1cccnc1S 58390709 OLVLRFNJDYUFFX-UHFFFAOYSA-N 236.218 1.662 0 40 BDAB CCOC(=O)c1cncnc1C(F)(F)F 8700134 MXCQFZJBUCRYHU-UHFFFAOYSA-N 220.150 1.672 0 40 BDAB in-vitro CCN(CC)c1ccc([C@H]2C[C@]2(CN)CO)cc1 62713433 PBYWNARSXHOGLV-CABCVRRESA-N 248.370 1.958 0 40 BDAB COC[C@@H](C)NC(=O)CCc1ccsc1 36392111 QOVDPQNVFGEASO-SECBINFHSA-N 227.329 1.832 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)[C@@H](C)n1cncn1 36391878 BHCXSJHOFVGVPV-VHSXEESVSA-N 248.286 1.180 0 40 BDAB NCc1nc(C2=Cc3ccccc3OC2)no1 62716581 WUWLTKDQNNCZBV-UHFFFAOYSA-N 229.239 1.461 0 40 BDAB Cc1c(O)c(=O)ccn1Cc1ccco1 62318119 PSNPBAXCIYVHAY-UHFFFAOYSA-N 205.213 1.504 0 40 BDAB COC(=O)CC[C@@H](C(=O)OC)n1cccc1 2568779 GEADOYJXWOGGLV-VIFPVBQESA-N 225.244 1.155 0 40 BDAB CSc1ccc(C(=O)N2CCOCC2)cc1 12879074 POAYBPHTHJGWIX-UHFFFAOYSA-N 237.324 1.881 0 40 BDAB C[C@@H](NCC1CC1)c1nnc2ccccn12 36969169 PMSAJNMGOOWWMY-SECBINFHSA-N 216.288 1.790 0 40 BDAB CCCC(=O)Nc1nc2c(c(=O)[nH]1)CCCC2 13146639 XMEHXYNCYGAEAQ-UHFFFAOYSA-N 235.287 1.387 0 40 BDAB CC1(C)CN(c2ccsc2C(=O)O)C1=O 4107595 GCTMNVHGERHJLE-UHFFFAOYSA-N 225.269 1.819 0 40 BDAB CCOc1ccc(C(=O)C[C@H](N)C(=O)O)cc1 5196902 QBBNWCTXXOGLFR-JTQLQIEISA-N 237.255 1.070 0 40 BDAB CC[C@H](C)[S@](=O)c1snnc1C 5197136 PLAUHMOYRZLVSA-IXIIUGLYSA-N 204.320 1.753 0 40 BDAB O=C(NCCc1cccs1)C1CCOCC1 39975966 LLEGHFQNAKCGRE-UHFFFAOYSA-N 239.340 1.833 0 40 BDAB COC(=O)c1ccc(N2CCN[C@H](C)C2)cc1 39952492 NHABNVYVQXLSEG-SNVBAGLBSA-N 234.299 1.271 0 40 BDAB in-vitro CCCc1ccc(S(=O)(=O)NC)cc1 13948953 HTSGOIPCWWQDOS-UHFFFAOYSA-N 213.302 1.547 0 40 BDAB O=C(O)[C@H]1CCC(=O)N1CCC(F)(F)F 70914210 SWGBHZPQINZWGV-RXMQYKEDSA-N 225.166 1.014 0 40 BDAB CN1CCN([C@H]2OC(=O)c3ccccc32)CC1 19359517 UGMOURHXPFNHEE-LBPRGKRZSA-N 232.283 1.103 0 40 BDAB Cc1cccc(NC(=O)CSCCO)c1C 4602565 LFDVUNVYLWEOHC-UHFFFAOYSA-N 239.340 1.967 0 40 BDAB CC(=O)O[C@H](Cc1ccccc1)C(=O)O 14504689 VLUWDAHVYCOUSR-SNVBAGLBSA-N 208.213 1.245 0 40 BDAB Cc1ccccc1C(C)(C)CNC(=O)[C@H](C)N 83910287 PBVBSMHWQZULPZ-NSHDSACASA-N 234.343 1.736 0 40 BDAB O=C(NCC(F)(F)F)c1ccc(O)cc1 19838984 PZEGPNCTRXXCPP-UHFFFAOYSA-N 219.162 1.684 0 40 BDAB in-vitro O=C(OCC(F)F)c1ccc2c(c1)OCO2 71803585 BKILFXQOEAKLEX-UHFFFAOYSA-N 230.166 1.837 0 40 BDAB Cc1cc(N2CCOC(C)(C)C2)n2ncnc2n1 71844449 NGQLFVHHSUTIFA-UHFFFAOYSA-N 247.302 1.048 0 40 BDAB O=C(C[C@H]1C=CCC1)NCc1c[nH]cn1 84081713 QIPXAZWFGYJYNN-VIFPVBQESA-N 205.261 1.382 0 40 BDAB CCCn1nccc1C(=O)Nc1nccc(C)n1 28222499 MICFJBHYAKLAJD-UHFFFAOYSA-N 245.286 1.644 0 40 BDAB O=C(O)c1ccc(O[C@H]2CCOC2)cc1 75133731 AUPVXELYDOKUDB-JTQLQIEISA-N 208.213 1.553 0 40 BDAB in-vitro CSc1nc(-c2ccccc2)cn1CC(N)=O 75109941 FWGXQLSWPVUUFH-UHFFFAOYSA-N 247.323 1.757 0 40 BDAB CCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408709067 WVZIAIPZELZTTQ-JTQLQIEISA-N 234.299 1.042 0 40 BDAB CCCNCc1ccccc1OCC(=O)O 62716834 HBFFFEPODGSBKJ-UHFFFAOYSA-N 223.272 1.650 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@@]2(CCNC2)C1 33426483 JINVHUHPWPYUSO-CQSZACIVSA-N 248.301 1.651 0 40 BDAB N[C@@H]1c2ccc(Br)cc2C[C@@H]1O 72406689 YZIMVSYYLNJRLQ-DTWKUNHWSA-N 228.089 1.366 0 40 BDAB Nc1cnn(-c2ccc(C(=O)O)cc2)c1 215140400 SFVUNEHWQLGTOC-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB O=C(Cc1cccc(F)c1)N1CC[C@H]2CNC[C@H]21 36236741 LAUFENUNVSYYHQ-WCQYABFASA-N 248.301 1.189 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](C2CCCC2)N1 35572340 WPLZIGHQZCIPCK-YUMQZZPRSA-N 201.291 1.292 0 40 BDAB CCOc1ccc(C(=O)CN)cc1OCC 74369274 BROSZWCMJDEKMV-UHFFFAOYSA-N 223.272 1.625 0 40 BDAB C[C@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)O)C(=O)N2 216312460 PMPCUBVADCUGAW-IYYTYJHQSA-N 247.250 1.100 0 40 BDAB Cc1ccn(Cc2nnc3n2CCCCC3)n1 36644391 ZHVXOJYWOUXZNK-UHFFFAOYSA-N 231.303 1.558 0 40 BDAB CN(CCO)C[C@H]1CCCN1Cc1ccccc1 79393489 TUQQZFCXMSRXLT-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB Cc1cc(-c2cncnc2[C@H]2CCCNC2)on1 72373570 AFAZAGQGXKCVSO-JTQLQIEISA-N 244.298 1.907 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccccc1OC 37180604 LIIRTDMFXRQVFW-LLVKDONJSA-N 209.245 1.214 0 40 BDAB CC(C)OCCCNc1ncnc2c1ncn2C 521402347 ABPRTLCRMDOQTM-UHFFFAOYSA-N 249.318 1.590 0 40 BDAB CCN1CCC[C@H](c2cc(CCO)[nH]n2)C1 72383161 HCVRAZGEMKDLIT-JTQLQIEISA-N 223.320 1.144 0 40 BDAB CC(C)N(CCN)Cc1ccc(Cl)nn1 79422389 GLSHFYZHXGQSHD-UHFFFAOYSA-N 228.727 1.299 0 40 BDAB CO[C@@H]1CCCN(Cc2cnoc2C)C1 128492509 NVWFZINGUZKRNE-LLVKDONJSA-N 210.277 1.594 0 40 BDAB C[C@H]1C[C@H](CN)CCN1C(=O)OC(C)(C)C 84237651 QGYMPOQFLAXXFG-VHSXEESVSA-N 228.336 1.981 0 40 BDAB Cc1c(C(=O)Nc2ccccn2)cnn1C 40487935 XAJTUZCDAKNTTB-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB CCOC(=O)[C@@]1(C)Oc2ccc(C)cc2NC1=O 45930458 UJHKIYVFDIZARB-ZDUSSCGKSA-N 249.266 1.648 0 40 BDAB O=C(O[C@H]1CCCNC1)c1cc(Cl)ccn1 42768346 QVMUDDOMTOHULU-VIFPVBQESA-N 240.690 1.644 0 40 BDAB C[C@H](N)c1n[nH]c(-c2ccccc2F)n1 82752506 RWLOTAUEIAWDOO-LURJTMIESA-N 206.224 1.631 0 40 BDAB O=C(O)c1cccc(-c2ccncc2)n1 40447900 VNFMXDDGOPFNDC-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CCn1ncc(N)c1C(=O)NC1CCCCC1 87873116 UQHCVWBLEFQRQP-UHFFFAOYSA-N 236.319 1.548 0 40 BDAB CN(C)C1CCC(N(CC(=O)O)C2CC2)CC1 83318629 GVNQGHAYNYPCDX-UHFFFAOYSA-N 240.347 1.408 0 40 BDAB O=C(O)/C=C/NC(=O)NC1CCCCC1 222693884 NGXBYZHDHSFWOV-VOTSOKGWSA-N 212.249 1.217 0 40 BDAB COc1ccc(NC[C@@H]2C[C@H]2CO)cc1 96509351 YLWJAEIPDTYFCG-UWVGGRQHSA-N 207.273 1.736 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1CO)C1=CCCCO1 95443389 WSFRZZUVUBEEBT-MNOVXSKESA-N 239.315 1.348 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H](F)C1 95616736 VAXFBQGBIHPZCF-JGVFFNPUSA-N 247.266 1.666 0 40 BDAB COC[C@H](N[C@H]1CC(=O)N(C2CC2)C1)C(C)C 90182128 SJNIRGLWSDIWDS-JQWIXIFHSA-N 240.347 1.010 0 40 BDAB NC[C@H]1C[C@H]1CN1Cc2ccccc2C1 96509449 PGUYUNZVZQMLLJ-OLZOCXBDSA-N 202.301 1.597 0 40 BDAB CC(C)(C)c1cc(CN2CCC[C@H](N)C2)n[nH]1 96523541 VMNXHSGITBYWEK-JTQLQIEISA-N 236.363 1.630 0 40 BDAB FC(F)(F)c1ncn([C@H]2CCCNC2)n1 96511142 QVNRNQDCWQTXBA-LURJTMIESA-N 220.198 1.221 0 40 BDAB N[C@@H](CCc1cccc(F)c1F)C(=O)O 95749172 AFVGCJVDUOPQPA-QMMMGPOBSA-N 215.199 1.309 0 40 BDAB CCCS(=O)(=O)NC[C@H]1CCO[C@H]1C(C)C 96454040 FIMCPGVHWWDVDV-MNOVXSKESA-N 249.376 1.377 0 40 BDAB C[C@@H](O)CNCCc1ccc(Cl)cc1 21300321 URWKQIHYBHDHPD-SECBINFHSA-N 213.708 1.853 0 40 BDAB in-vitro CCCC[C@H](C)C(=O)N[C@@H](CO)[C@H]1CCCO1 252500706 TUKAQOKUQXODTH-SDDRHHMPSA-N 243.347 1.469 0 40 BDAB O=C1C[C@@]2(C[C@H]3CC[C@H]2N3)Oc2ccccc21 253615862 CFFZNYKUCHNBJR-OWYVNGRQSA-N 229.279 1.915 0 40 BDAB CCN[C@H](CC(=O)OCC)C(F)(F)F 256054508 WPRANDDNUQSAIR-ZCFIWIBFSA-N 213.199 1.480 0 40 BDAB COc1ccc2c(c1C)CN(C)C[C@@H]2O 261828411 NMWZMHMUHNQISD-NSHDSACASA-N 207.273 1.482 0 40 BDAB Brc1ccc(O[C@@H]2CCNC2)nc1 51868427 XWIFUYNFGVIYON-MRVPVSSYSA-N 243.104 1.585 0 40 BDAB O[C@@]1(COc2cccc(Cl)c2)CCCNC1 383824420 KKHVKDWIJXOVLO-LBPRGKRZSA-N 241.718 1.833 0 40 BDAB Cc1ccc(/C=C/C(=O)O[C@H](C)C(N)=O)o1 3308582 KNMXQYMEXAESTR-HQZHTGGTSA-N 223.228 1.018 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(C)cc1 67173372 FNKALRYQAVQRDR-RYUDHWBXSA-N 219.284 1.471 0 40 BDAB OC[C@@H]1CSC[C@H](c2ccccc2)N1 68575702 UWFUIBSJCDOJPV-GHMZBOCLSA-N 209.314 1.425 0 40 BDAB in-vitro C[C@@H](SCCOc1ccccc1)C(N)=O 72527496 NPNSGVHUNGNPLA-SECBINFHSA-N 225.313 1.672 0 40 BDAB CCC(=O)N1CC[C@@H](Oc2nccs2)C1 585320083 INXPDTGUWKGQKV-MRVPVSSYSA-N 226.301 1.533 0 40 BDAB Clc1cnc(NCCOCC2CC2)nc1 96449399 RBUOXLCYEZHHDC-UHFFFAOYSA-N 227.695 1.969 0 40 BDAB CCCCc1c(OC)cc(=O)oc1CO 1534679497 CECRFCGIVHHWSF-UHFFFAOYSA-N 212.245 1.483 0 40 BDAB COC(=O)[C@H]1C[C@@H]1c1cccc(OC)c1 106931852 YJRXFFIVFRIGBJ-MNOVXSKESA-N 206.241 1.972 0 40 BDAB CCOC(=O)c1ccc(-n2ccnc2)c(N)c1 3885565 VSJNPASXNPFKBZ-UHFFFAOYSA-N 231.255 1.631 0 40 BDAB in-vitro CCNC(=O)N1CCC[C@@H](C(F)(F)F)C1 135853024 KAWTVRJBXXCEGP-SSDOTTSWSA-N 224.226 1.990 0 40 BDAB CC1=NN(C(=O)c2ccc(O)cc2)[C@@](C)(O)C1 5416539 JAJIUPPHZFQGQD-LBPRGKRZSA-N 234.255 1.323 0 40 BDAB CCOC(=O)c1ncoc1[C@H]1COC(C)(C)O1 5835777 LWAPQPQCQMNUHB-SSDOTTSWSA-N 241.243 1.675 0 40 BDAB O=S(=O)(Nc1ccncc1)c1cccs1 13947605 JAKJJEIICHCFPU-UHFFFAOYSA-N 240.309 1.944 0 40 BDAB C[C@@H]1NC(=S)N([C@H](C)c2cccnc2)C1=O 15570305 XEJWVESPXISKTI-JGVFFNPUSA-N 235.312 1.248 0 40 BDAB CC(C)(N)C(=O)N1CCc2ccccc21 19672526 YYOFWOLIEHVTCV-UHFFFAOYSA-N 204.273 1.313 0 40 BDAB CCOC(=O)c1sc2nncn2c1C 19897651 GWMQFFWLDJONTO-UHFFFAOYSA-N 211.246 1.276 0 40 BDAB COc1ccc(C(=O)N(C)C2CCNCC2)cc1 36282830 MJNCQLXZKMPMSX-UHFFFAOYSA-N 248.326 1.519 0 40 BDAB CN1CC[C@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21 1565545441 INYLQORCPNNGLJ-WCBMZHEXSA-N 244.285 1.194 0 40 BDAB O=C(Nc1cccs1)N1CC(n2nccn2)C1 1565520283 LRQFVCYILVEPJG-UHFFFAOYSA-N 249.299 1.428 0 40 BDAB CCOC(=O)[C@@](C)(O)c1ccc(F)c(F)c1 50976201 BMZNKALOFWFKAS-NSHDSACASA-N 230.210 1.735 0 40 BDAB in-vitro CCCn1nccc1NC(=O)c1cccnc1 31770641 ALVMVFCVNABSSY-UHFFFAOYSA-N 230.271 1.940 0 40 BDAB Cc1noc(CN2C(=O)c3ccccc3C2=O)n1 40216512 GRVLZGFCNPXMLD-UHFFFAOYSA-N 243.222 1.174 0 40 BDAB Cc1cccn(C(=O)C2CC2)/c1=N/C(=O)C1CC1 102298091 MRKVVYKSTHORMB-NTCAYCPXSA-N 244.294 1.684 0 40 BDAB CN(Cc1ccc(F)cc1)C(=O)[C@H]1CCCN1 32888272 OUFKONJEGHNBMU-GFCCVEGCSA-N 236.290 1.536 0 40 BDAB Nc1nc(Cl)cc(N[C@H]2CCCC[C@H]2O)n1 60342776 CBPUKEUJXGUPQL-NKWVEPMBSA-N 242.710 1.428 0 40 BDAB COC(=O)c1ccc[n+](Cc2ccccc2)c1 1602566 LOUGJJDJUAEBFZ-UHFFFAOYSA-N 228.271 1.809 0 40 BDAB COc1ccc([C@H]2O[C@H]2C(=O)O)cc1OC 1714060 GZEQDDZWEHLXLQ-NXEZZACHSA-N 224.212 1.228 0 40 BDAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCCC1 2745954 VDQJAWYQRNBTCR-VLEAKVRGSA-N 235.283 1.132 0 40 BDAB CCOc1ncccc1C(=O)NCC1CC1 32909800 JETLDMIWMIZARB-UHFFFAOYSA-N 220.272 1.620 0 40 BDAB CCCC[C@H](C(=O)OCC)[C@@H](O)[C@@H]1CCCO1 4804122 NCRNKXMBNLCNJF-SDDRHHMPSA-N 244.331 1.896 0 40 BDAB O=C(NC1CC1)c1cccc(C(=O)NC2CC2)c1 6321461 JEMSSTCFLHMLQX-UHFFFAOYSA-N 244.294 1.471 0 40 BDAB Nc1c2c([nH]c(=O)c1Br)CCC2 8616048 TUTGUALTIUSEJO-UHFFFAOYSA-N 229.077 1.208 0 40 BDAB CC(C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12 819685 FSURAZIHRDGGRQ-GFCCVEGCSA-N 245.326 1.562 0 40 BDAB COCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105699921 MQAUVLWCDUZYDV-RCWTZXSCSA-N 211.305 1.574 0 40 BDAB CCCN(CCC)Cc1cc(C(=O)O)no1 24547801 GNWIIIVSIPZBFV-UHFFFAOYSA-N 226.276 1.995 0 40 BDAB in-vitro Cc1nc(N2C[C@@H](C)O[C@H](C)C2)nc2c1CCC2 1394116 QXARHUNJPVNGJJ-NXEZZACHSA-N 247.342 1.887 0 40 BDAB CC(C)CCSCc1nc(N)nc(N)n1 56229206 LVOYGWNFAZDMLW-UHFFFAOYSA-N 227.337 1.315 0 40 BDAB COC(=O)c1ccc2c(c1)[nH]c(=O)c1cccn12 52508021 QFLJVPVMBBDODH-UHFFFAOYSA-N 242.234 1.567 0 40 BDAB CCNC(=O)c1ccc(Cn2cccn2)o1 69326254 ZNESLNKWKPLATG-UHFFFAOYSA-N 219.244 1.274 0 40 BDAB Cc1cc(CN2C[C@H](C)OC[C@@H]2C)on1 45839252 FETWKMZMWBCWEK-UWVGGRQHSA-N 210.277 1.592 0 40 BDAB CCn1cc(Cn2cc(N)cn2)c(C)n1 2578484 MBAPAUQUJIKTJB-UHFFFAOYSA-N 205.265 1.038 0 40 BDAB Cc1nc2ccnn2c(C)c1CCC(=O)N(C)C 48314294 GRHJSWJLZIKADX-UHFFFAOYSA-N 246.314 1.367 0 40 BDAB O=C(CN1CCCC1)NCCc1cccs1 48343597 VDQFFYXCPVEQRM-UHFFFAOYSA-N 238.356 1.503 0 40 BDAB Cc1cccc(OCC(=O)NC2CC2)c1 12977004 HOCDXAYIGRMVCF-UHFFFAOYSA-N 205.257 1.652 0 40 BDAB Cn1cccc/c1=N\c1cccc[n+]1C 13510579 XLQZLZRLBBIOIM-UHFFFAOYSA-N 200.265 1.082 0 40 BDAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CC1 65201718 RXRAGNJSOIYUGT-UHFFFAOYSA-N 241.294 1.899 0 40 BDAB CCCNC(=O)Nc1ccc(C(=O)NC)cc1 4747858 UNLOZIMSAZVTGO-UHFFFAOYSA-N 235.287 1.578 0 40 BDAB CC(C)(C)SCC(=O)NC[C@@H]1CCCO1 68192050 FHSQUUXUYKZYCE-VIFPVBQESA-N 231.361 1.813 0 40 BDAB O=C(Nc1ccc(O)cc1F)[C@@H]1CCOC1 82879329 OFPLWQOKEPGGFL-SSDOTTSWSA-N 225.219 1.506 0 40 BDAB O=C(CC1(C(F)(F)F)NCCN1)c1ccco1 19324045 VZQDBXSNGQJYDH-UHFFFAOYSA-N 248.204 1.304 0 40 BDAB Cc1cc(-n2cnnn2)ccc1Br 19518727 RPAHKZZALPATFD-UHFFFAOYSA-N 239.076 1.733 0 40 BDAB CCc1nc(CC)n(Cc2ccccn2)n1 97148457 BATDYWCTOQPXRF-UHFFFAOYSA-N 216.288 1.846 0 40 BDAB NC(=O)Cc1ccccc1OCc1ccccn1 97148477 DPHMOUKAOPYEAO-UHFFFAOYSA-N 242.278 1.688 0 40 BDAB COc1cccc(-n2cc(C(=O)O)cn2)c1 19737091 LPLVTYKZVAPTED-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB in-vitro OC[C@@H]1CCCN1c1ncnc2ccc(F)cc12 96429412 CVHUEGNZLYTGIG-JTQLQIEISA-N 247.273 1.730 0 40 BDAB C[C@H](CNC(=O)C1(c2ccccc2)CC1)N(C)C 71804279 ANKGLEKBPCWZHC-GFCCVEGCSA-N 246.354 1.785 0 40 BDAB CC[C@](C)(CCO)NC(=O)c1ccc[nH]1 97047579 SPYWVJQMABAKRA-LLVKDONJSA-N 210.277 1.296 0 40 BDAB CC1(C)C[C@@H]1C(=O)NCc1csc(=O)[nH]1 89507796 DSDFNXJJTCHUOP-SSDOTTSWSA-N 226.301 1.099 0 40 BDAB CC(C)(C)OC(=O)N(CCO)CC1CC1 89661724 JBYMZEGWQFOQSK-UHFFFAOYSA-N 215.293 1.626 0 40 BDAB c1ccc(CNC[C@@H]2CCCn3ccnc32)nc1 89883749 WQWAZJAJOIEZMS-LBPRGKRZSA-N 242.326 1.945 0 40 BDAB CCOC[C@H]1CCN(C(=O)C2=CCCCO2)C1 89986681 GRCUQQAZHWWZGQ-NSHDSACASA-N 239.315 1.566 0 40 BDAB O=c1[nH]ccn2nc(-c3ccccc3F)cc12 409422633 IXLHEQYKTHEWAP-UHFFFAOYSA-N 229.214 1.829 0 40 BDAB OCc1ccc(OCC(F)F)c(F)c1 142862486 NHCOBGVVWBNAOE-UHFFFAOYSA-N 206.163 1.962 0 40 BDAB COC(=O)c1ccc2c(c1)[C@]1(CC2)COCCN1 306145879 UORSDILWOXUCHW-AWEZNQCLSA-N 247.294 1.235 0 40 BDAB CC(C)c1ccc([C@H]2CNC(=O)[C@H]2C(=O)O)cc1 77416289 XAPHZMRTRNRBNY-NEPJUHHUSA-N 247.294 1.724 0 40 BDAB Cc1cc(N(C)C)cc(C)c1NS(C)(=O)=O 186470600 KNKWWVGIGVGVNZ-UHFFFAOYSA-N 242.344 1.741 0 40 BDAB O=Cc1ccnc(Br)c1O 72284335 WQBUKXLOLBYGOJ-UHFFFAOYSA-N 202.007 1.362 0 40 BDAB CN1CCC(Nc2ccccc2C(=O)O)CC1 36891547 XUIQUDKVTAYCIX-UHFFFAOYSA-N 234.299 1.891 0 40 BDAB CC(=O)N[C@H](C)Cn1c(=O)oc2ccccc21 72397336 HDFFCFKECZZDPI-MRVPVSSYSA-N 234.255 1.119 0 40 BDAB CN1CCn2c(nc3cc(C(=O)O)ccc32)C1 211549608 HUYUPUZXSSGZIA-UHFFFAOYSA-N 231.255 1.180 0 40 BDAB CCCn1ccc(C(=O)NCCCOCC)n1 32647929 XLVHXIGHUGEYTD-UHFFFAOYSA-N 239.319 1.450 0 40 BDAB Nc1c(Br)ccc2[nH]cnc12 75629405 DHUKVHRPLYJHAM-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB Cc1cnn([C@@H](CN)c2cccc(F)c2)c1 42973207 HPQQZFZFPLBXPE-LBPRGKRZSA-N 219.263 1.879 0 40 BDAB C[C@@H]1COCCN1C(=O)COc1ccccc1 40634077 RSWNBXOASHLVIS-LLVKDONJSA-N 235.283 1.313 0 40 BDAB Cc1ccc2c(c1)C[C@H](C(=O)O)CC2=O 84248904 DQANNWAXNIEKIL-VIFPVBQESA-N 204.225 1.825 0 40 BDAB COC(=O)c1ccc(O[C@@H]2CCNC2)cc1 42782864 RVVAGWAATWTKFD-LLVKDONJSA-N 221.256 1.214 0 40 BDAB Cn1nc(-c2cccs2)cc(C(=O)O)c1=O 82454191 NXCRBXUHHGBQDP-UHFFFAOYSA-N 236.252 1.207 0 40 BDAB Cc1cccc(C(=O)N2CC[C@]3(CCOC3)C2)n1 96051052 NTOVRKZAXXLOFN-AWEZNQCLSA-N 246.310 1.643 0 40 BDAB CC(=O)NCCCN(C)Cc1ccncc1 96424692 OVUTZAMQENSTJG-UHFFFAOYSA-N 221.304 1.040 0 40 BDAB Cc1nsc(N2C[C@H]3[C@@H](C2)C3(C)C)n1 95403322 CZSDMRAUZCHRBY-OCAPTIKFSA-N 209.318 1.939 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2ccc(O)cc2)n1 95534723 QSOSFNSPFBGXRU-SNVBAGLBSA-N 232.287 1.833 0 40 BDAB O=c1c([C@@H]2CCCN2)cccn1C1CC1 96510366 WZVVYOLTNOYSGL-NSHDSACASA-N 204.273 1.608 0 40 BDAB CC(C)Cn1c(CN)nc2cnccc21 95096516 YYOYLUGUSGTLCI-UHFFFAOYSA-N 204.277 1.546 0 40 BDAB C[C@H](N)c1n[nH]c(-c2cccc(O)c2)n1 95534644 KNMZJDKVONFTSX-LURJTMIESA-N 204.233 1.197 0 40 BDAB CCCCN1CCOC2(CCNCC2)C1 96531566 VNESTBPAKXKYRF-UHFFFAOYSA-N 212.337 1.241 0 40 BDAB BrC1=NO[C@@H](CN2CCCCC2)C1 95098364 VTUGSDCDGNRCPA-MRVPVSSYSA-N 247.136 1.970 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)N3CCCC3)C[C@H]2O1 96062549 HRXSIKCIZULBLT-SDDRHHMPSA-N 238.331 1.702 0 40 BDAB Nc1nnc(SCCCCCO)s1 51021330 LTKGDJSHLYWCEI-UHFFFAOYSA-N 219.335 1.375 0 40 BDAB Cc1cnn(C)c1NCc1cccn1C 256049731 BDXJTHUMOFSSDV-UHFFFAOYSA-N 204.277 1.679 0 40 BDAB Cc1cc(-c2cc(C[C@@H]3CCNC3)ccn2)[nH]n1 257334863 YHRMUQBHJJCJJQ-LBPRGKRZSA-N 242.326 1.932 0 40 BDAB Cc1c[nH]cc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)O 263036394 ZGIIGLKGTKVGRF-WCBMZHEXSA-N 236.271 1.306 0 40 BDAB CC(C)COCc1nn(C)cc1C(=O)O 575441389 LVMZWGUGBAOYKQ-UHFFFAOYSA-N 212.249 1.291 0 40 BDAB Cc1ccc(C(=O)CC[C@H](N)C(=O)O)cc1 575410751 FPIOFJQJZJFYOD-JTQLQIEISA-N 221.256 1.370 0 40 BDAB CONC(=O)NCC1(c2ccccc2)CC1 45038119 VIEMQHHVDXYSAF-UHFFFAOYSA-N 220.272 1.579 0 40 BDAB OCc1c(Cl)cnn1CC(F)(F)F 685936345 RUEKWEFLBZZDPN-UHFFFAOYSA-N 214.574 1.591 0 40 BDAB COC(=O)[C@@H]1NCC[C@@H]1c1ccccc1 59939671 RSBPLPJKAAQLFC-GHMZBOCLSA-N 205.257 1.305 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@](C)(C(=O)O)C2)o1 62913019 FCWAVDTVTAWOLS-GFCCVEGCSA-N 237.255 1.525 0 40 BDAB CC[C@@H]1C(=O)NCCCN1C[C@H]1CCSC1 898546122 PRKQJHIXWKCLKX-GHMZBOCLSA-N 242.388 1.340 0 40 BDAB Cc1cccc(-n2cnc(C(=O)O)n2)c1 91361900 HIJJTAAPZVJPOC-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro CCOc1cc(N[C@H](C)[C@H]2CCOC2)ncn1 97095807 YGZFPPBIYUXFRR-ZJUUUORDSA-N 237.303 1.712 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2CNC[C@@H]21 238172324 PQXYSUUKESSQRK-SFYZADRCSA-N 248.273 1.460 0 40 BDAB COC(=O)[C@]12[C@H]3C[C@H]4[C@H]5[C@@H]([C@H]1[C@@H]35)C(F)(F)[C@H]42 255003978 HZUCKQVPGJAKGK-UXWUWPPNSA-N 226.222 1.553 0 40 BDAB CC1(C)NC(N)=Nc2nc3ccccc3n21 5072006 ABIIVUMODLTBTH-UHFFFAOYSA-N 215.260 1.278 0 40 BDAB O=C(O)/C=C/c1ccc(OCC(=O)O)cc1 13747004 FXJCOSHICGYCIM-ZZXKWVIFSA-N 222.196 1.248 0 40 BDAB CC(=O)N[C@@H]1CCO[C@H](c2ccc(N)cc2)C1 19695442 XEXVEGSKSHJWDY-OLZOCXBDSA-N 234.299 1.625 0 40 BDAB CNc1cc(C2(C)CCNCC2)nc(C)n1 205706208 RZRKTGMBSDLNHU-UHFFFAOYSA-N 220.320 1.468 0 40 BDAB CCN(CC)C(=O)c1cccc(CN)c1 19722436 YAMYAPAXTGGFCR-UHFFFAOYSA-N 206.289 1.627 0 40 BDAB Cc1n[nH]c(C)c1CNC[C@@H]1CCOC1 37738666 ANHFXPDOGDIGFY-JTQLQIEISA-N 209.293 1.153 0 40 BDAB OCC1CCN(c2ncccc2Cl)CC1 40453020 KPLWDIOUISXQQZ-UHFFFAOYSA-N 226.707 1.944 0 40 BDAB O=C(CCF)N1C[C@H]2CC[C@H]1[C@@H]2OCC1CC1 2055713212 GUDKZSFIQAVREN-NTZNESFSSA-N 241.306 1.762 0 40 BDAB C[C@@H]1CCCCN1CC(=O)NC[C@@H]1CCCO1 40461079 CJGYWRYITGLFND-NEPJUHHUSA-N 240.347 1.156 0 40 BDAB Clc1nccc(NC2CCNCC2)n1 20358081 MQQOVMZGPYPNNY-UHFFFAOYSA-N 212.684 1.294 0 40 BDAB C[C@H](NC(=O)Cc1cccs1)[C@@H]1CCCO1 40508956 ZVXRENMKHPMRMH-ONGXEEELSA-N 239.340 1.974 0 40 BDAB Cc1cccc2c(=O)cc(C(=O)O)oc12 381741 PGSGLTSKIQNWBG-UHFFFAOYSA-N 204.181 1.800 0 40 BDAB in-vitro CC1=NN(c2ccc(C(=O)O)cc2)CC1 32627728 ZNSOPPVIOVDORC-UHFFFAOYSA-N 204.229 1.971 0 40 BDAB in-vitro Cc1ccc(NCc2c[nH]nc2C)nn1 41045143 ZMYOFMWQWCLOKK-UHFFFAOYSA-N 203.249 1.429 0 40 BDAB CCN(CC)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 687 FVZDUKGVISGJCQ-ZJUUUORDSA-N 225.288 1.522 0 40 BDAB CCOC(=O)NS(=O)(=O)c1ccccc1 409697 RUUGNIQERAFPSL-UHFFFAOYSA-N 229.257 1.121 0 40 BDAB O=C(Nc1nccs1)c1cnsn1 1004310 IAGLZJSCDVYVED-UHFFFAOYSA-N 212.259 1.247 0 40 BDAB CCNC(=O)O[C@@H](C)[C@H](O)c1ccccc1 1709768 YJSDPHAHXARWPS-ONGXEEELSA-N 223.272 1.855 0 40 BDAB CCCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O 1715228 ACIMHKHXKIDXMW-MRVPVSSYSA-N 240.303 1.575 0 40 BDAB O=C(O)CCc1ccccc1CC(=O)O 1727327 LZPGSXFZWFECCV-UHFFFAOYSA-N 208.213 1.331 0 40 BDAB CCOC(=O)c1ccc(C(=O)O)cc1OC 1747246 SIUBDARAJOCRKM-UHFFFAOYSA-N 224.212 1.570 0 40 BDAB CC(C)(C(=O)N1CC(O)C1)c1ccc(F)cc1 79103183 FLQKDYPVHBCYTN-UHFFFAOYSA-N 237.274 1.306 0 40 BDAB CC(C)CCNC(=O)C(=O)NCc1ccco1 3072893 ZPWUGVFRLGHRJZ-UHFFFAOYSA-N 238.287 1.058 0 40 BDAB O=C(COC(=O)c1cnccn1)c1ccccc1 482207 PBBKMFWITHDDJO-UHFFFAOYSA-N 242.234 1.516 0 40 BDAB CC1(C)[C@H](c2nnc(N)[nH]2)CC[C@]1(C)C(=O)O 6829039 RCMKAZZVPLQASV-UPONEAKYSA-N 238.291 1.381 0 40 BDAB CSCC[C@H](CO)Nc1cccc(C)n1 97163375 NPHHXPIGBVMZGP-SNVBAGLBSA-N 226.345 1.916 0 40 BDAB CCOC(CN1CCOCC[C@H]1C)OCC 97161696 MJJUYSJVCSNJHH-LLVKDONJSA-N 231.336 1.496 0 40 BDAB COC(=O)[C@H](C)N1CCN(c2ccccc2)CC1 22123005 QXFFVYUDKNWRSO-LBPRGKRZSA-N 248.326 1.370 0 40 BDAB OC[C@@H]1S[C@H](c2ccccc2)C[C@H]1O 8665641 LPRPVJLJWYSIBA-VWYCJHECSA-N 210.298 1.586 0 40 BDAB CC(C)NC(=O)[C@H]1COc2ccccc2O1 797671 FPZHUXFJOZTVIX-LLVKDONJSA-N 221.256 1.351 0 40 BDAB CCOC(=O)c1cc(C(C)(C)NC(C)=O)on1 12410809 VXAYUWCQVPNPAX-UHFFFAOYSA-N 240.259 1.223 0 40 BDAB COC(CNC(=O)c1ccc(Cl)cc1)OC 1017036 SSDVDVFYYBWFLW-UHFFFAOYSA-N 243.690 1.689 0 40 BDAB COC(=O)[C@@]12[C@@H]3[C@H]4C[C@@H]1[C@@H]1[C@H]4[C@H]([C@@H]12)C3(F)F 100039464 HZUCKQVPGJAKGK-NYAITNINSA-N 226.222 1.553 0 40 BDAB CCS(=O)(=O)c1ccc(CCC(=O)O)cc1 34961619 LVUVKHXXUGCFGA-UHFFFAOYSA-N 242.296 1.497 0 40 BDAB in-vitro COc1cc(C(=O)Nc2cn[nH]c2)ccc1C 35237782 MXWPCPUPMUZYFF-UHFFFAOYSA-N 231.255 1.979 0 40 BDAB O=C(O)[C@H]1C[C@@H](c2ccccc2)OC1=O 1718846 HSRHXCGLDFNPCI-BDAKNGLRSA-N 206.197 1.375 0 40 BDAB in-vitro CCn1cc(C(=O)O)c(-c2cnn(C)c2)n1 44496340 SAEJKOTXEAQMQP-UHFFFAOYSA-N 220.232 1.002 0 40 BDAB in-vitro CCNC(=O)NC(=O)CN(C)[C@H](C)C(C)(C)C 27133992 GMHSVCYZKNHSFK-SECBINFHSA-N 243.351 1.199 0 40 BDAB O=C(O)c1nn(-c2ccccc2)cc1CO 57498960 WMGOIVZOUSORNQ-UHFFFAOYSA-N 218.212 1.063 0 40 BDAB C[C@H]1CCCN(C(=O)CCN2CCOC2=O)C1 55107850 AIDFRXUZGGHEOU-JTQLQIEISA-N 240.303 1.087 0 40 BDAB Cc1ccccc1Nc1nc2nonc2[nH]c1=O 107592364 DORFTLKMZPBEIU-UHFFFAOYSA-N 243.226 1.358 0 40 BDAB COCc1ccc(=O)n(-c2ccccc2)c1 22060896 ZTXAUNYKSHLMSH-UHFFFAOYSA-N 215.252 1.984 0 40 BDAB in-vitro O=C(O)c1cnn2c1N[C@@H](c1ccccc1)C2 28704359 YFVJSSZHIKYSEF-SNVBAGLBSA-N 229.239 1.748 0 40 BDAB CC(=O)N1CCN[C@H](c2ccccc2)C1 62569120 JZPNZEQSZRFEGD-LBPRGKRZSA-N 204.273 1.179 0 40 BDAB CN(c1ccc2nnnn2n1)C1CCCCCC1 12886206 FZOYTTAUCFNYCO-UHFFFAOYSA-N 246.318 1.678 0 40 BDAB COc1ncccc1C(=O)NC1CCCC1 12987305 OJSXSKAPBWLVAC-UHFFFAOYSA-N 220.272 1.763 0 40 BDAB N=C(N)c1ccc(-n2cccn2)c(Cl)c1 62794346 JLWVYTQNJGYQBU-UHFFFAOYSA-N 220.663 1.810 0 40 BDAB Cc1cc(C)n(-c2nnc(Cl)c(N)c2N)n1 13282814 NZSQZVMCRMLAGD-UHFFFAOYSA-N 238.682 1.097 0 40 BDAB CCn1c(SC)nnc1[C@@H]1CCCN1 13564623 QICCVGAIMBPQCT-ZETCQYMHSA-N 212.322 1.444 0 40 BDAB CC(C)(C)OC(=O)NCC[C@@H]1CCNC1 72194416 OWGYHEOEGOLPEK-VIFPVBQESA-N 214.309 1.511 0 40 BDAB in-vitro Cc1ccc(C(=O)NCC2CCNCC2)cc1 19274115 RVYBKQUWHFMRGB-UHFFFAOYSA-N 232.327 1.724 0 40 BDAB Cc1cccc(NCCC[S@](C)=O)n1 97162583 PVJUIWDZKXJRAO-CQSZACIVSA-N 212.318 1.571 0 40 BDAB CN(C)[C@H](CNC(=O)c1ccco1)c1ccco1 8990714 FRVHAQLMYDXMJH-SNVBAGLBSA-N 248.282 1.905 0 40 BDAB C[C@H](NC=O)c1nc2ccccc2n1C 5235856 VYYUGAOWEVCUCM-QMMMGPOBSA-N 203.245 1.380 0 40 BDAB COC(=O)c1ncn(Cc2ccccc2)c1N 5479515 TZURRKPJPAPVDG-UHFFFAOYSA-N 231.255 1.300 0 40 BDAB in-vitro Cc1cccc(C)c1NC(=O)C(C)(C)NC=O 4672333 IMCWIOSFFQMCSR-UHFFFAOYSA-N 234.299 1.767 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H]1CCSC1=O 5593226 KJDDFGYZJOTUJU-RNFRBKRXSA-N 201.291 1.181 0 40 BDAB CCc1nonc1NC(=O)c1ccccc1OC 9200226 JAWHIQHNFCBRPY-UHFFFAOYSA-N 247.254 1.893 0 40 BDAB CNC(=O)Cc1cc(C(C)=O)ccc1OC 7038901 IFCKJLTYZDRTIM-UHFFFAOYSA-N 221.256 1.186 0 40 BDAB CNCCc1cn(Cc2ccccc2)nn1 19737169 KUZCBYNHKRYENB-UHFFFAOYSA-N 216.288 1.088 0 40 BDAB O=C(O)CCCCNC(=O)[C@H]1CC=CCC1 70191277 FWFNTLQVJPTCLW-JTQLQIEISA-N 225.288 1.714 0 40 BDAB Cc1ccoc1C(=O)NC(C)(C)CC(=O)O 82245867 KOTPRIGJHIGZDG-UHFFFAOYSA-N 225.244 1.571 0 40 BDAB CN1C(=O)c2ccccc2[C@@]1(N)c1ccccc1 28471878 UFKAZIHEPKPBQF-OAHLLOKOSA-N 238.290 1.932 0 40 BDAB in-vitro O=C(c1cc[nH]n1)N1CCO[C@H]2CCCC[C@@H]21 71805033 FTYNJONLLXZZOS-QWRGUYRKSA-N 235.287 1.193 0 40 BDAB COCC[C@@H](C)NC(=O)N1CCC(C)(C)C1 73978478 SWCCFENJIVIPOR-SNVBAGLBSA-N 228.336 1.853 0 40 BDAB Cc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C 22124077 QKHNRMUEKREEKN-UHFFFAOYSA-N 244.250 1.752 0 40 BDAB CN1CCCNCCCSCCC1 68604479 HSIIRPVBYZDPHT-UHFFFAOYSA-N 202.367 1.425 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1ccncc1)C1CC1 37803397 PTNRMMABYPTYNB-ZDUSSCGKSA-N 247.342 1.556 0 40 BDAB O=S(=O)(c1cccc(O)c1)C(F)F 72210066 AJTAZDMLJVJERO-UHFFFAOYSA-N 208.185 1.389 0 40 BDAB CC(C)(C)OC(=O)NC1CCS(=N)(=O)CC1 1535542721 PTNMOQLQSHZUNJ-UHFFFAOYSA-N 248.348 1.720 0 40 BDAB C[C@@H](c1nccs1)N(C)[C@@H]1CCCNC1 72203857 HLWZWVHOTIFKLT-VHSXEESVSA-N 225.361 1.888 0 40 BDAB CCNC(=O)NCCc1ccc(N(C)C)cc1 38489624 PWZJPTDYGHUEDF-UHFFFAOYSA-N 235.331 1.614 0 40 BDAB O=C(NC1CC1)[C@H]1CCC(=O)N1Cc1ccco1 72238377 VOYPDCFNWXDQQG-LLVKDONJSA-N 248.282 1.049 0 40 BDAB CCOC(=O)c1cc2ncc(Cl)cn2n1 79033825 HDRIBFRDDYKHAP-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB c1ncc(N2CCCC2)nc1[C@H]1CCCN1 72386377 UYNMMWKCXXXCEQ-SNVBAGLBSA-N 218.304 1.501 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)C1CCC1 28226810 NXFOAMULWQNJJE-UHFFFAOYSA-N 221.304 1.487 0 40 BDAB O=C(O)Cc1cc(-c2ccc(F)cc2)[nH]n1 72220754 YZXKHXAHBWPMHI-UHFFFAOYSA-N 220.203 1.843 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)CNC1CC1 37388779 ATXPKMUYJYYRAP-MWLCHTKSSA-N 210.321 1.433 0 40 BDAB NC(=O)Cc1sc(N)nc1-c1ccccc1 44901367 YIJFNTJQSUORDD-UHFFFAOYSA-N 233.296 1.420 0 40 BDAB COc1ccc(-c2c[nH]c(C)n2)cc1N 222557707 ASLHHISPAJHCON-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CCn1cc([C@H](O)C2(CN)CCC2)cn1 85396161 HRWHYHWKJGSHAG-JTQLQIEISA-N 209.293 1.065 0 40 BDAB O=Cc1ccc(N2CCOCC2=O)c(F)c1 228944873 DPTMXPROZTYSKC-UHFFFAOYSA-N 223.203 1.001 0 40 BDAB CNC(=O)CSCCc1scnc1C 225642660 XMMXCYYGMQJUSV-UHFFFAOYSA-N 230.358 1.473 0 40 BDAB CN(C)C[C@@H]1CN(CC2CC2)Cc2nccn2C1 96059188 RJYKWIKFRHPLFY-CYBMUJFWSA-N 248.374 1.287 0 40 BDAB COC[C@H]1CC2(CCNCC2)CN1C(C)C 96215227 FMBKLPISGLWYSJ-GFCCVEGCSA-N 226.364 1.485 0 40 BDAB CCCn1c(O)nc(Cl)c(Cl)c1=O 96524091 MMKVEDPUKFKHGZ-UHFFFAOYSA-N 223.059 1.666 0 40 BDAB CCN1c2ccccc2C(=O)N[C@@]12CCCNC2 96516594 KBNCYYRIZHSZCE-AWEZNQCLSA-N 245.326 1.336 0 40 BDAB CC(C)OC(=O)COCC(=S)OC(C)C 98044661 XKPGKZDYBNLZCJ-UHFFFAOYSA-N 234.317 1.707 0 40 BDAB CN(c1nc2ccc(F)cc2n1C)[C@H]1CCOC1 335227740 DKRDUKCPYYRFFT-JTQLQIEISA-N 249.289 1.938 0 40 BDAB Fc1cc(S)ccc1CN1CCOCC1 95738797 UVTLBWIUZOGPDH-UHFFFAOYSA-N 227.304 1.947 0 40 BDAB CCN(CC)C[C@@H]1CN(C)Cc2cncn21 248095877 CXYOQJABGTYGBG-LBPRGKRZSA-N 222.336 1.211 0 40 BDAB Cc1cc(N)c(N2CCNCC2)cc1C 256050712 GFBGDSQURBMQGG-UHFFFAOYSA-N 205.305 1.295 0 40 BDAB CN(C)c1cc(C[C@H]2CCCNC2)ncn1 257197582 DCXOJNAYWLREJU-SNVBAGLBSA-N 220.320 1.085 0 40 BDAB CC(C)[C@@H](O)COc1ccccc1C=O 256054856 YBPJAEDNZZTCLH-NSHDSACASA-N 208.257 1.895 0 40 BDAB CNC(=O)NC(=O)CN(C)C1CCCCCC1 14705169 YMJYTJPQNAEHEI-UHFFFAOYSA-N 241.335 1.097 0 40 BDAB Cc1nc(NC(=O)[C@H]2CCOC2)sc1C 49341121 MJAGPINWMYEPBS-QMMMGPOBSA-N 226.301 1.735 0 40 BDAB CCCn1nc(Br)cc1N 953018171 YXCJHWMNOAGSBE-UHFFFAOYSA-N 204.071 1.638 0 40 BDAB CN(C)CCN(C)c1ccc(N)cc1F 82539869 UEDLQMCHTVGONG-UHFFFAOYSA-N 211.284 1.406 0 40 BDAB COCc1nc([C@H]2CCCCCN2)no1 95348374 VNHALUREALLPEZ-MRVPVSSYSA-N 211.265 1.421 0 40 BDAB in-vitro CC(C)O[C@H]1CNC[C@H](CCC(=O)O)C1 95347939 LUXONEWMSJENFQ-NXEZZACHSA-N 215.293 1.254 0 40 BDAB Cc1nc(CN2CCC3(CC2)OCCO3)co1 723623096 HGSUOPRFNUDYPX-UHFFFAOYSA-N 238.287 1.322 0 40 BDAB CC(C)C(=O)N1CCC2(CCNCC2)C1 96157154 LPFZMPBDXMCMDV-UHFFFAOYSA-N 210.321 1.245 0 40 BDAB CC(=O)NCCN[C@H](C)Cc1ccc(F)cc1 97102826 LWBROHYMJVZSTP-SNVBAGLBSA-N 238.306 1.482 0 40 BDAB CCOC(=O)c1cn(-c2ccc(OC)cc2)nn1 40872203 NDCOVVHHHRNCCX-UHFFFAOYSA-N 247.254 1.453 0 40 BDAB COCC[C@@H](C)N[C@@H]1CSC1(C)C 336654083 NFKGWVWWUACVHZ-RKDXNWHRSA-N 203.351 1.895 0 40 BDAB CC(C)(C)NC(=O)N1CC(Nc2ncccn2)C1 238966820 ZAQCJNFWVFGTAI-UHFFFAOYSA-N 249.318 1.081 0 40 BDAB Cc1ccc(C(=S)N2CCN(C)CC2)cc1 5968241 ACWDBXLLPMKNKU-UHFFFAOYSA-N 234.368 1.918 0 40 BDAB Cc1cccc(NC(=O)[C@@H](N)C(C)C)c1 11958543 WNGMLRIVMOGEAF-NSHDSACASA-N 206.289 1.917 0 40 BDAB CCCn1nccc1[C@H]1CCCN1CC(=O)O 12397315 YXJQDFFHUKRTFP-SNVBAGLBSA-N 237.303 1.515 0 40 BDAB C[C@H]1CN(CCO)CCN1Cc1ccccc1 19368962 GAWXNKFHKLHGTA-ZDUSSCGKSA-N 234.343 1.185 0 40 BDAB CC(=O)N/C(=C\c1ccccc1C)C(=O)O 5240052 CHZDNJUDKTYQAS-XFFZJAGNSA-N 219.240 1.557 0 40 BDAB COCCCNC(=O)Nc1cccc(OC)c1 13048735 FIIDOXGLRSOGPH-UHFFFAOYSA-N 238.287 1.853 0 40 BDAB CN1CC[C@@H](Oc2cnc3ccccc3n2)C1 585652777 WCRKFJKWTQQSRQ-SNVBAGLBSA-N 229.283 1.713 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1ccc(F)c(F)c1 40059671 VXZQSZCUCQMFNK-ZETCQYMHSA-N 228.242 1.270 0 40 BDAB CC(=S)NNc1nc2ccccc2[nH]1 97072 LWXDLQAPAWBASG-UHFFFAOYSA-N 206.274 1.827 0 40 BDAB CSCC(=O)NCCc1ccccc1 41778503 NXEPCFOWNXTOMO-UHFFFAOYSA-N 209.314 1.708 0 40 BDAB COC[C@H](C)OC(=O)COc1ccccc1 1693715 AVOFJNIZBHZGBZ-JTQLQIEISA-N 224.256 1.644 0 40 BDAB C[C@@H](CO)S[C@H](C)C(=O)N1CCCC1 79101852 LRFAQVVTOKCXIG-DTWKUNHWSA-N 217.334 1.111 0 40 BDAB COc1cc(OC)c(CC(=O)O)cc1Cl 3750724 KFWABYGSDFJOGA-UHFFFAOYSA-N 230.647 1.984 0 40 BDAB O=C(NCc1ccccn1)c1ccoc1 21895919 ZXTDISFAYQZTAR-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB COC(=O)c1ccc(-n2cnc(C)n2)c(F)c1 4109954 IEITXSOYTFUQAX-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB CO[C@H]1CCCC[C@@H]1NCC(=O)NC(C)C 37262831 VBYFMUOQFLICQV-QWRGUYRKSA-N 228.336 1.058 0 40 BDAB C[S@@](=O)(=S)OCc1ccc(O)cc1 103714638 WUKURFQKGMEZEI-ZDUSSCGKSA-N 218.299 1.200 0 40 BDAB CC1(C)O[C@@]2(C)CC[C@@H]1[C@@H](O)[C@H]2N1CCCC1 8659409 QKGZDMXHXCXTMP-BYNQJWBRSA-N 239.359 1.789 0 40 BDAB O=C(OCc1ccccc1)[C@H]1C[C@@H](O)C1 103522197 XNZBUAFOVHWZNQ-XYPYZODXSA-N 206.241 1.501 0 40 BDAB O=C(O)CCc1nnc(-c2ccsc2)o1 12505857 QSWZEGLBYPYKID-UHFFFAOYSA-N 224.241 1.815 0 40 BDAB in-vitro CC[C@@]1(NC(C)=O)C[C@H]2C[C@@H](NC(C)=O)[C@H]1C2 102912138 OBTSGLGNCFDFPY-FDYHWXHSSA-N 238.331 1.206 0 40 BDAB O=C(O)[C@H](O)c1ccc(Cl)c(F)c1 43391584 ROTUDQOEQLDQOF-SSDOTTSWSA-N 204.584 1.597 0 40 BDAB CC(C)N(CCO)[C@H]1CC[C@H](N(C)C)CC1 100178176 DBMZECQYIOLMJZ-BETUJISGSA-N 228.380 1.562 0 40 BDAB C=CC(=O)N(C[C@H]1CCCO1)[C@H]1CCSC1 37830993 XHOBDDCTFWNSBS-WDEREUQCSA-N 241.356 1.686 0 40 BDAB CCOC(=O)c1n[nH]c2ccccc2c1=O 62152029 GKZADQFFKFUDKN-UHFFFAOYSA-N 218.212 1.100 0 40 BDAB in-vitro CCc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1 21951664 YFRGQAFPMKPOQF-QMMMGPOBSA-N 221.256 1.452 0 40 BDAB CNc1snc(C)c1C(=O)N(C)OC 58392268 CXIQGNRKQKDDMY-UHFFFAOYSA-N 215.278 1.127 0 40 BDAB NC[C@]1(CO)C[C@H]1c1cc(F)ccc1F 62713738 PGMLHHHLDWBQTK-ONGXEEELSA-N 213.227 1.390 0 40 BDAB CCC(=O)Nc1cc(C)c(O)c(C(=O)O)c1 20136468 HIHGCXOSJDCZEV-UHFFFAOYSA-N 223.228 1.747 0 40 BDAB Cc1cnc(C(=O)NC(C2CC2)C2CC2)cn1 29383296 IZEBXDATOGNLSQ-UHFFFAOYSA-N 231.299 1.703 0 40 BDAB CN1CCC(NCC[C@H]2CCCO2)CC1 38095340 KSMXJGHMWLVYNU-GFCCVEGCSA-N 212.337 1.239 0 40 BDAB O=Cc1cnn2cc(Br)cnc12 68592194 QNBGYVMMIRJOEU-UHFFFAOYSA-N 226.033 1.304 0 40 BDAB CCOC(=O)COc1cccc2c1NC(=O)CC2 39304479 JIVJKIHSRSDIJW-UHFFFAOYSA-N 249.266 1.513 0 40 BDAB Nc1nc(SCc2cccnc2)n[nH]1 6276619 AIIHVQNLAGPZNY-UHFFFAOYSA-N 207.262 1.074 0 40 BDAB O=C(O)Cc1cnc(-c2cccc(F)c2)[nH]c1=O 65336638 WJWQUGVMBMNRQU-UHFFFAOYSA-N 248.213 1.203 0 40 BDAB CN1CCC2(CC1)NC(=O)c1ccccc1N2 4413667 KVMMWTKZVKMMRR-UHFFFAOYSA-N 231.299 1.264 0 40 BDAB Cc1cc(COc2ccc(C(N)=O)cc2)on1 14186890 YHVLCMYAYSTSQI-UHFFFAOYSA-N 232.239 1.661 0 40 BDAB CNCc1cc(OC)c(OC)cc1OC 4593487 IFSPQHGBQZJQKN-UHFFFAOYSA-N 211.261 1.432 0 40 BDAB Cc1ccc(-n2nc(C)c(CC(=O)O)c2O)cc1 6678538 MAMSKCKWPPRTFZ-UHFFFAOYSA-N 246.266 1.822 0 40 BDAB O=C(NCc1nnc(S)[nH]1)c1ccccc1 5768634 KWVLSOZMXJAWOI-UHFFFAOYSA-N 234.284 1.023 0 40 BDAB COc1ccc2c(c1)cc1c(=O)[nH]ncn12 9090155 OGAREQRPIFVYEE-UHFFFAOYSA-N 215.212 1.184 0 40 BDAB c1cc2c(cc1-c1noc3c1CNCC3)OCO2 4992797 FVQMBLOOZDLYMU-UHFFFAOYSA-N 244.250 1.716 0 40 BDAB C[C@@H](N)[C@H]1CN(Cc2ccccc2)CCO1 71372323 LKKXFOJWYTZUTH-DGCLKSJQSA-N 220.316 1.235 0 40 BDAB in-vitro Cc1cc(F)ccc1-n1cc(O)c(C(N)=O)n1 81557211 MSALIMOJXNMYDN-UHFFFAOYSA-N 235.218 1.124 0 40 BDAB CC(C)[C@H](C)CC(=O)N[C@H](C)C(=O)N(C)C 69383952 OGIBYWKBOPVVQC-NXEZZACHSA-N 228.336 1.262 0 40 BDAB CCCCc1c(C)nc(NC#N)[nH]c1=O 9361297 TVKZLXXJPNEHDD-UHFFFAOYSA-N 206.249 1.314 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H]([C@H](C)N)C2)on1 70173041 JPZAPTUPEPHPFP-VHSXEESVSA-N 237.303 1.182 0 40 BDAB CCOC(=O)CCN1CCSC[C@H]1C 69761121 ZZXATEJAHIDJMO-SECBINFHSA-N 217.334 1.377 0 40 BDAB Cc1cccc2c1C(=O)N[C@@H](c1[nH]cnc1C)N2 72302521 UGHOJGRNONKRMC-LBPRGKRZSA-N 242.282 1.881 0 40 BDAB CC(C)(C)[C@@H](O)CCNC(=O)c1ccco1 72242666 CPWVRIRGOZDTAA-JTQLQIEISA-N 225.288 1.807 0 40 BDAB CC[C@H](CO)N(CC(=O)NC)c1ccccc1 84733757 ITCASXQHAUSBHW-LLVKDONJSA-N 236.315 1.010 0 40 BDAB CC(=O)[C@H]1[C@H]2NC(=S)N[C@H]1c1ccccc1O2 408732605 SKWQMOXWPFKZNI-VWYCJHECSA-N 248.307 1.129 0 40 BDAB O=C(O)c1cnccc1NCc1ccco1 88109622 SGFMTANHOFRXSR-UHFFFAOYSA-N 218.212 1.985 0 40 BDAB CNC(=O)c1cc2cccc(OC)c2o1 98006962 JHHZLLJHFASYDE-UHFFFAOYSA-N 205.213 1.801 0 40 BDAB CSCCCNC(=O)NC[C@@H](C)SC 89901046 UGRYYKTVWGMWNZ-MRVPVSSYSA-N 236.406 1.790 0 40 BDAB Cn1cc(CN2C(=O)CCC2=O)c2ccccc21 26952587 USSKVTNOLPSZHO-UHFFFAOYSA-N 242.278 1.827 0 40 BDAB CCc1nc2ccc(CC(=O)O)cc2[nH]1 31893065 ZOIBNYCXQSUWOO-UHFFFAOYSA-N 204.229 1.752 0 40 BDAB C[C@H](N)[C@@H]1CCCN1C(=O)OC(C)(C)C 38342320 WTRLYNKEEJOIGJ-IUCAKERBSA-N 214.309 1.733 0 40 BDAB CNc1nnc(-c2ccccc2O)s1 1501040434 RMHUYNJGTXRKLH-UHFFFAOYSA-N 207.258 1.952 0 40 BDAB NCc1cc(N2CCCCCC2=O)ccn1 521396039 KCIBTPANAUMAMT-UHFFFAOYSA-N 219.288 1.447 0 40 BDAB O=C(O)c1cc(C2OCCO2)sc1C(=O)O 1535641976 VOJLSCNOVZNTKQ-UHFFFAOYSA-N 244.224 1.190 0 40 BDAB O=C1[C@H]2CCCN2C(=O)N1c1ccc(F)cc1 32628136 JGUIUTGWRXDUGS-SNVBAGLBSA-N 234.230 1.757 0 40 BDAB CC(C)n1cc([C@@H]2NC(=O)C23CCOCC3)cn1 536949628 AVMZNOXAKCCQPB-NSHDSACASA-N 249.314 1.432 0 40 BDAB COC(=O)CC1(CC(=O)O)CCCCC1 35837411 VLFQWYHVTAGEQB-UHFFFAOYSA-N 214.261 1.975 0 40 BDAB Cn1ccc(COc2ccc(F)cc2N)n1 72209542 SAUSXCWSPKGZPD-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB O=C(C1CC=CC1)N1CCC2(CC1)OCCO2 76957265 SNODVVBYKBDOAB-UHFFFAOYSA-N 237.299 1.318 0 40 BDAB Cc1cn2c(/C=C/C(=O)O)cnc2s1 31973323 DITAIWMBZAWZOF-NSCUHMNNSA-N 208.242 1.802 0 40 BDAB CN(C)c1ncccc1[C@H]1CCCCN1C=O 72212689 GQJNWZDVGIZTTG-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB Cc1ccc(NC[C@@H]2CCCNC2)nc1 44503045 OMSRMQRNAHADTC-LLVKDONJSA-N 205.305 1.802 0 40 BDAB CN(C)c1ccc(N)cc1C(=O)N1CCCCC1 40292828 YMICOMJSQARNDZ-UHFFFAOYSA-N 247.342 1.961 0 40 BDAB Cc1nc2c(NCC3CC3)nc(N)nc2n1C 46087333 RQIPKBMXUOWAGL-UHFFFAOYSA-N 232.291 1.076 0 40 BDAB N[C@@H]1CCCN(C(=O)c2cccc(F)c2)C1 41028248 LSBGRPBPALRYFA-LLVKDONJSA-N 222.263 1.389 0 40 BDAB CNC(=O)c1ccc2nc(C)c(C)nc2c1 40475353 WAXCERMOTKVIGT-UHFFFAOYSA-N 215.256 1.606 0 40 BDAB CCCn1cc(CNCc2cnn(C)c2)cn1 227285194 CLQDKPDNUZVZMY-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB Cc1cccc(C)c1-n1cnc(CN)c1 82531499 KUBCEFWOPXFFBE-UHFFFAOYSA-N 201.273 1.948 0 40 BDAB COC(=O)CC1=CC(=O)Nc2ccccc2N1 97086652 CTILPASCHMQIMS-UHFFFAOYSA-N 232.239 1.498 0 40 BDAB COc1cc(Cl)ccc1CN1CC[C@H](N)C1 96523483 MOFCVFDATAQPJX-NSHDSACASA-N 240.734 1.882 0 40 BDAB O=C(O)c1cncc(OCC2CCOCC2)c1 98214176 RVHDWSQBFHNVMA-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB CCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C 245241262 ZPRXYQLZYUPPGR-DNJQJEMRSA-N 241.331 1.918 0 40 BDAB Cc1noc([C@H](C)N2C[C@@H](C)O[C@H](C)C2)n1 42651700 OYDSBAXHMHLHHK-HLTSFMKQSA-N 225.292 1.548 0 40 BDAB Cc1nn(C)c(C)c1S[C@H](C)C(=O)O 256053061 PUXLPNQZQPGWNH-SSDOTTSWSA-N 214.290 1.602 0 40 BDAB CCO[C@@H]1COc2ccc(N)cc2OC1 256053272 QUFQMRZVXBYMDX-SECBINFHSA-N 209.245 1.445 0 40 BDAB CS(=O)(=O)Nc1ccc(Cl)c(N)c1 20157162 CZHASNCRXYVDAO-UHFFFAOYSA-N 220.681 1.294 0 40 BDAB in-vitro Cc1ncsc1C(=O)N1C[C@H]2C[C@H]1CS2 575609232 ZMPSLSXIEJCJBM-JGVFFNPUSA-N 240.353 1.781 0 40 BDAB FC(F)(F)C(F)(F)O[C@H]1CCCNC1 57218983 MZZLGEFPQPNLTA-YFKPBYRVSA-N 219.153 1.910 0 40 BDAB O=c1[nH]c([C@@H]2CCCNC2)nc2ccccc12 82541580 YVXDOICWRFTZHG-SECBINFHSA-N 229.283 1.390 0 40 BDAB O=C1OCc2ncc(Br)cc21 95643270 ROPDGXSXHXWJFZ-UHFFFAOYSA-N 214.018 1.515 0 40 BDAB in-vitro COc1ccc2c(c1)CC[C@@H]1C(=O)NN=C21 104039423 JQUHKKOKUQOLDW-JTQLQIEISA-N 216.240 1.092 0 40 BDAB Cc1ccc(NC(=O)N[C@H]2CNC(=O)C2)cc1 95942201 IEZBCEGOUSEWBX-SNVBAGLBSA-N 233.271 1.005 0 40 BDAB COc1ccccc1NC(=O)NCCN(C)C 18174998 UKOYFZWLJWJFRL-UHFFFAOYSA-N 237.303 1.378 0 40 BDAB CC(C)NC(=O)CN1Cc2ccccc2C1 106305257 LMHLKLJYGYMUNF-UHFFFAOYSA-N 218.300 1.527 0 40 BDAB O=C(NCC1CCCCC1)N1CCOCC1 6261859 BPXWOBUQKMMZKJ-UHFFFAOYSA-N 226.320 1.609 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)c2ccccc2C1 5430710 CNCAIYXTLXJJQG-JTQLQIEISA-N 218.252 1.995 0 40 BDAB O=C(O)CC[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)O 5179297 WTOAIPITSVSPIO-WHQQTDPMSA-N 210.229 1.374 0 40 BDAB COc1ccc(-c2cc(=O)n3ccnc3[nH]2)cc1 16217400 JQLLHTROAVJOEF-UHFFFAOYSA-N 241.250 1.698 0 40 BDAB Cc1cc(N2CCC(O)CC2)nc(C2CC2)n1 264673129 UXTNKPAPWYFIFC-UHFFFAOYSA-N 233.315 1.624 0 40 BDAB COc1ccnc(Nc2ccc(C(=O)O)cc2)n1 37287793 YCUPYRQKVWMFTO-UHFFFAOYSA-N 245.238 1.927 0 40 BDAB Cc1ccc(CCn2ncn(C)c2=O)cc1 96489280 CIGZJDSXOXXGFJ-UHFFFAOYSA-N 217.272 1.133 0 40 BDAB COc1ccccc1C(=O)N1CCC(N)CC1 20267666 KKXIGYYCUBPXIA-UHFFFAOYSA-N 234.299 1.259 0 40 BDAB O=C(NCc1cc[nH]n1)C1(c2ccccc2)CC1 40693418 XOYDLTWPXGDMNY-UHFFFAOYSA-N 241.294 1.758 0 40 BDAB OCCc1cn(Cc2cccc(F)c2)nn1 52223010 BDPVDCDAKRHLBV-UHFFFAOYSA-N 221.235 1.000 0 40 BDAB Cc1ccc(OC(=O)CCC(=O)O)cc1 143474 ZOBHEEVLGNDUSV-UHFFFAOYSA-N 208.213 1.765 0 40 BDAB CCOC(=O)c1ccc2nsnc2c1 204824 FKBCLPDLFJLARJ-UHFFFAOYSA-N 208.242 1.868 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)[C@H](C)C(C)C 69685215 KKXBFQSPMHLOKD-SNVBAGLBSA-N 229.320 1.848 0 40 BDAB Cc1cccc([C@H](O)[C@@H](O)c2cccc(C)n2)n1 394902 BQACYHPDFUQUCV-KBPBESRZSA-N 244.294 1.860 0 40 BDAB Cc1nc(CSc2nnc(C)n2N)cs1 1422653 DGDCMUHXSTXMPY-UHFFFAOYSA-N 241.345 1.358 0 40 BDAB CCOC(=O)c1ccc2c(cnn2C(C)=O)c1 1443085 XNTZIZGVUOGPPE-UHFFFAOYSA-N 232.239 1.873 0 40 BDAB O=c1cc2n(c(=O)n1Cc1ccccc1)CCC2 1614189 QFGPXVFGHRVZNP-UHFFFAOYSA-N 242.278 1.005 0 40 BDAB CCC[C@H](C)[C@@H](CC)C(=O)NC(N)=O 4769119 FWEPHJUCNJOIDA-JGVFFNPUSA-N 200.282 1.644 0 40 BDAB Cc1cc(C(=O)NCc2cccs2)on1 6738069 VEYFQKQVEWIIHX-UHFFFAOYSA-N 222.269 1.975 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1ccccc1F 56958692 YVTADGCUSGBFIQ-IUCAKERBSA-N 209.220 1.213 0 40 BDAB Cc1sc2ncc(C(=O)O)c(=O)n2c1C 33414648 NTILPFUDSBFNQU-UHFFFAOYSA-N 224.241 1.071 0 40 BDAB in-vitro CCC[C@@H](C)NC(=O)c1ccc[nH]c1=O 22623849 VOJXRHJLPKVINH-MRVPVSSYSA-N 208.261 1.293 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1ccoc1 42513748 WQHMJMPJCLYOEC-SECBINFHSA-N 219.244 1.295 0 40 BDAB NC(=O)c1ccc(OCC(F)(F)F)cc1 34320201 GMIWHLMAWWOPDZ-UHFFFAOYSA-N 219.162 1.727 0 40 BDAB CCNc1cc(C)nc2nc(C(F)(F)F)nn12 24829794 OGXHJINNHISKDR-UHFFFAOYSA-N 245.208 1.883 0 40 BDAB O=C(O)C1[C@H]2C=C[C@@H]3C(C(=O)O)[C@H]4C=C[C@H]1C4C23 101049016 IWODBGOLHQAYHC-MLPKDMOTSA-N 246.262 1.252 0 40 BDAB CCn1cc(Nc2nccc(C)n2)cn1 61858998 QWDKMMXQBLMWGX-UHFFFAOYSA-N 203.249 1.745 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccc(C)n1)C2 107358448 BWPMXPJKHGQEOV-IACUBPJLSA-N 232.327 1.999 0 40 BDAB COC(=O)[C@@H]1CC[C@@H](CO)N1Cc1ccccc1 107264387 HIWRGCAJBBTJSU-STQMWFEESA-N 249.310 1.185 0 40 BDAB C[C@H](O)CNC(=O)c1ccc(C(F)(F)F)nc1 35222505 ZELZNXBZPYZIDZ-LURJTMIESA-N 248.204 1.211 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1ccn(C)n1 44873055 BJCLSFVVZORTJG-UHFFFAOYSA-N 234.259 1.206 0 40 BDAB C[C@@H]1CCCN(C(=O)C[C@@H]2CCCCN2)C1 20597487 IBOQKOXRFNFTOA-NEPJUHHUSA-N 224.348 1.777 0 40 BDAB CNC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 36701166 DNKFMRVHSPBUBD-LLVKDONJSA-N 248.282 1.164 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@H]2[C@H](C)N)n1 63192691 KVSXMJZKXXBHMD-AAEUAGOBSA-N 247.342 1.732 0 40 BDAB O=C(O)[C@@H]1CCCCN1Cc1cccnc1 8699123 ACECDLPKCIEZPM-NSHDSACASA-N 220.272 1.521 0 40 BDAB in-vitro Cn1nccc1C(=O)Nc1ccccc1O 63536692 YAMGPYMZFXCHGK-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB COc1cc(CN)cc(Br)c1OC 4227561 IWPOENYBAHVPRG-UHFFFAOYSA-N 246.104 1.925 0 40 BDAB in-vitro CNC(=S)Nc1ccc(NC(C)=O)cc1 6330748 ISICFWRWKUJXLA-UHFFFAOYSA-N 223.301 1.561 0 40 BDAB Cc1ccc([C@@H](N)CN2CCOCC2)cc1 19230076 LETYVKDLLURZOR-ZDUSSCGKSA-N 220.316 1.327 0 40 BDAB in-vitro C[C@H]1c2cccn2CCN1CCn1cccn1 66411527 KYJJSMBRTZRUCF-LBPRGKRZSA-N 230.315 1.761 0 40 BDAB CCn1ccs/c1=N\C(=S)S 4860209 LQTQUTADPBVVJI-ALCCZGGFSA-N 204.345 1.685 0 40 BDAB CCCN1C(=O)CSc2cnnc(O)c21 67172469 BHWYDMCKWJMEBW-UHFFFAOYSA-N 225.273 1.031 0 40 BDAB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1N 218422791 IDKGHMDCFUPBRN-IVZWLZJFSA-N 245.731 1.178 0 40 BDAB O=c1[nH]ncn2c1cc1cc(Cl)ccc12 9111584 LYBJTBLIDPKGJM-UHFFFAOYSA-N 219.631 1.829 0 40 BDAB COc1cccc(CN(C)[C@H](C)C(N)=O)c1 7679083 BPDKDGCAKYOPBI-SECBINFHSA-N 222.288 1.001 0 40 BDAB COc1ccc([C@H]2CCNC2)cc1OC 19785221 HQHZEQCBQADPSO-JTQLQIEISA-N 207.273 1.781 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)CC12CCOCC2 72481921 ROQDOXSVAYXAGZ-UHFFFAOYSA-N 241.287 1.703 0 40 BDAB CCC[C@](C)(CO)NCc1cnn(C)c1 72289932 XFFBRRIMNUPVKU-LLVKDONJSA-N 211.309 1.061 0 40 BDAB NCC(=O)N(Cc1cccc(F)c1)C1CC1 37807690 QTDIFKLFXIWRHJ-UHFFFAOYSA-N 222.263 1.275 0 40 BDAB CO[C@@H](C)CCC(=O)Nc1cnccn1 126448418 VCHKLGLVTVUFSN-QMMMGPOBSA-N 209.249 1.230 0 40 BDAB O[C@@H]1CCN(Cc2cccc(Cl)c2)C1 38538831 DOZVNOAPUMMXOY-LLVKDONJSA-N 211.692 1.907 0 40 BDAB COc1ccc(-c2cc(CC(=O)O)n[nH]2)cc1 72220755 ZJOPHSQUQNCPGB-UHFFFAOYSA-N 232.239 1.712 0 40 BDAB CCc1ccsc1C(=O)N1CCC(N)CC1 42411188 IHVUFBHPBRWVFY-UHFFFAOYSA-N 238.356 1.874 0 40 BDAB CS(=O)(=O)N(Cc1ccco1)C1CCCC1 70263756 BNWHACGBCYVRNP-UHFFFAOYSA-N 243.328 1.984 0 40 BDAB CCc1ccc(OCC(=O)Nc2cc[nH]n2)cc1 42414306 MFZQKGSWCDUTPM-UHFFFAOYSA-N 245.282 1.990 0 40 BDAB Brc1ccc([C@@H]2CO2)cn1 217528835 OGTAGGFKFNYLKU-LURJTMIESA-N 200.035 1.915 0 40 BDAB CN(C)c1cccc([C@@H]2CCCN(CCO)C2)n1 72381356 SKIAAXNECISOST-GFCCVEGCSA-N 249.358 1.319 0 40 BDAB CN(C)C[C@@H]1C(=O)[C@H]2C[C@@H]1[C@H]1CCC[C@H]21 35485312 NGVULNLBXHSZGF-SVNGYHJRSA-N 207.317 1.799 0 40 BDAB COCCN1CCC(c2csc(N)n2)CC1 72367908 RCNFLVXZEIMOCZ-UHFFFAOYSA-N 241.360 1.551 0 40 BDAB COC(=O)c1ccc(N2CCCOC2=O)cc1 33414775 LWJAVIFDIUIVGC-UHFFFAOYSA-N 235.239 1.820 0 40 BDAB Cc1noc(C)c1CN1CCC[C@H]1C(=O)O 34925073 WNRJQVYDTWFURB-JTQLQIEISA-N 224.260 1.340 0 40 BDAB CCN(C(=O)[C@H]1CCCN1)C1CCCCC1 35220334 TZFLPQKNTWCQAP-GFCCVEGCSA-N 224.348 1.920 0 40 BDAB CN(C)c1ccc([C@@H]2CCCN2C)cn1 72212582 GTLAIPDLSVFKSX-NSHDSACASA-N 205.305 1.914 0 40 BDAB COc1cccc2ncc(C(=O)O)c(O)c12 40448467 YIFBTIQJBJZJIO-UHFFFAOYSA-N 219.196 1.647 0 40 BDAB COc1ccc(C(=O)OC[C@@H]2CCCNC2)cc1 42768867 QGXNQEMYQMZNOO-LLVKDONJSA-N 249.310 1.852 0 40 BDAB O=C(O)[C@@H]1CC[C@H]2[C@H](C1)C[C@H]1CCCN21 85398584 LMMIQQXNABPYTE-DBIOUOCHSA-N 209.289 1.724 0 40 BDAB Cc1onc(-c2cncn2C)c1C(=O)O 85169215 LOJIHNJETOTWMK-UHFFFAOYSA-N 207.189 1.082 0 40 BDAB CCNC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCC 136280276 WISZJTOTRFLDCN-GUBZILKMSA-N 240.303 1.132 0 40 BDAB Cn1ncc2c(O)cc(C(F)(F)F)nc21 225814425 KCNDLQJBTUKKPV-UHFFFAOYSA-N 217.150 1.693 0 40 BDAB Cc1noc([C@@H]2CCC(=O)c3cccn32)n1 329760909 QUEMHDTWJMJCLF-VIFPVBQESA-N 217.228 1.745 0 40 BDAB CCOC(=O)c1ccccc1O[C@@H]1CCCNC1 42775512 AGBPHKZAELDPIP-LLVKDONJSA-N 249.310 1.994 0 40 BDAB Cc1occc1C(=O)NC(C)(C)C(=O)O 40909408 VHORKPRZTWUSMR-UHFFFAOYSA-N 211.217 1.181 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccccc1C(=O)O 82714187 KSYXBLMHXCUABR-NSHDSACASA-N 249.266 1.527 0 40 BDAB CC(C)(C)C(=O)NCCc1cncnc1 225586945 SASZAXBYNIVCLI-UHFFFAOYSA-N 207.277 1.181 0 40 BDAB COCCCn1cnc2cc(C)c(N)cc21 223769371 SOVQGXIQSDVKGW-UHFFFAOYSA-N 219.288 1.963 0 40 BDAB N[C@H](c1ccccc1)c1n[nH]c([C@H]2CCCO2)n1 95533463 VZYLEESQEWWUKU-GHMZBOCLSA-N 244.298 1.704 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1c1nnn[nH]1 95139608 KEKOWHLHSVLJLH-SSDOTTSWSA-N 239.279 1.272 0 40 BDAB Cc1ccccc1CC(=O)NC1=NO[C@H](C)C1 95448379 VMLAMLSYHIDSKA-SNVBAGLBSA-N 232.283 1.776 0 40 BDAB COc1cc2nc(O)cc(O)c2cc1F 144340000 AUJFZRYVJMUPOY-UHFFFAOYSA-N 209.176 1.794 0 40 BDAB O=C(C1CCCC1)N1CCC2(CC1)COC2 96051255 VNYHOYSYDILXMF-UHFFFAOYSA-N 223.316 1.816 0 40 BDAB CCS(=O)(=O)[C@H]1C[C@H]1c1cccc(N)c1 96510173 FEOHXRCIJFYQIE-QWRGUYRKSA-N 225.313 1.559 0 40 BDAB N[C@@H]1CCCN(Cc2n[nH]c3ccccc23)C1 96523553 XUMFEBATYXIJLQ-SNVBAGLBSA-N 230.315 1.486 0 40 BDAB Nc1ccc2c(c1)C(=O)CC1(CSC1)O2 238653514 RELSHXOBJHPREB-UHFFFAOYSA-N 221.281 1.720 0 40 BDAB Cn1ncc(Br)c1OCC1CC1 256049672 AWWUKFFFMRUVDS-UHFFFAOYSA-N 231.093 1.971 0 40 BDAB CCN(C)C(=O)c1cnn(C(C)C)c1N 389727663 RKGQXFDHAWODPQ-UHFFFAOYSA-N 210.281 1.138 0 40 BDAB Cn1cc(S(=O)(=O)NC2CCCCC2)cn1 2803355 WAUKTLSLMOHMOQ-UHFFFAOYSA-N 243.332 1.031 0 40 BDAB O=C(/C=C/c1ccco1)NC[C@@H](O)c1ccoc1 85471624 MFNJEBQSEYUDNL-AAOUONPWSA-N 247.250 1.736 0 40 BDAB CN1C(=O)C(C)(C)c2ccc(Cl)nc21 89222076 VTQVUOAWOCWNTJ-UHFFFAOYSA-N 210.664 1.989 0 40 BDAB CCS[C@@H]1CC[C@@H](NS(C)(=O)=O)C1 89275009 PLEQPQUNJUASHF-HTQZYQBOSA-N 223.363 1.210 0 40 BDAB O=C(OCc1ccccc1)c1ccc(=O)oc1 1850210 VMJBTCOZXQSHLC-UHFFFAOYSA-N 230.219 1.997 0 40 BDAB COC(=O)[C@@H](CCc1ccccc1)OC(C)=O 223948284 XORJJQPJPVIZLU-GFCCVEGCSA-N 236.267 1.724 0 40 BDAB in-vitro CCCOc1ccc(OCC(=O)O)cc1 4219013 ZOZBDXUBFHRCQD-UHFFFAOYSA-N 210.229 1.939 0 40 BDAB in-vitro Cc1noc(N)c1I 12481600 QYDXMTSFXGDDNY-UHFFFAOYSA-N 224.001 1.170 0 40 BDAB in-vitro C[C@@H]1CNC(=S)N(c2ccc(F)cc2)C1=O 5763769 CZLHYVBZPPCAAH-SSDOTTSWSA-N 238.287 1.683 0 40 BDAB Oc1c[n+](-c2cnc3ccccc3c2)no1 13213574 UFZVCQZBNZNTCY-UHFFFAOYSA-O 214.204 1.205 0 40 BDAB CC(C)CNC(=O)C[C@@H](N)c1ccccc1 19518604 YQZGMCGTCRGQDW-GFCCVEGCSA-N 220.316 1.849 0 40 BDAB CCOC(=O)[C@@H]1NCCc2c1[nH]c1ccccc21 31841571 VNHHPTIPSYSQIG-CYBMUJFWSA-N 244.294 1.918 0 40 BDAB C[C@@H](Sc1ccc(F)cc1F)C(N)=O 7921404 XDPCGAUENMTLEV-RXMQYKEDSA-N 217.240 1.931 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1ccoc1 31396525 VUIMCYXWCRRIMS-SECBINFHSA-N 219.244 1.295 0 40 BDAB CN1CC[C@H](Oc2ccc(C#N)cn2)C1 379859838 LNLKVPVDTXSGAY-JTQLQIEISA-N 203.245 1.036 0 40 BDAB C[C@H](O)[C@@H]1CCCN(Cc2cccn2C)C1 97095342 YTHJJLBPWDUKND-NWDGAFQWSA-N 222.332 1.618 0 40 BDAB CN1CCN(c2nc3ccccc3o2)CC1 19141 AQDIORAYAFJBDK-UHFFFAOYSA-N 217.272 1.580 0 40 BDAB Nc1cc(NC(=O)[C@H]2CCCO2)ccc1F 20157473 RKDGXYFTMGCACJ-SNVBAGLBSA-N 224.235 1.525 0 40 BDAB COC(=O)CCC(=O)NC1CCC(C)CC1 40490365 CCULOKPRCDUVHV-UHFFFAOYSA-N 227.304 1.635 0 40 BDAB COC(=O)c1cc(C2CC2)nc2ccnn12 20605086 BXWQOYRIIAGFCC-UHFFFAOYSA-N 217.228 1.393 0 40 BDAB C[C@@H]1CCC[C@H](Nc2ccc3nnnn3n2)C1 40511187 QNCXOIQNFXZPND-BDAKNGLRSA-N 232.291 1.510 0 40 BDAB COc1ccc(C(=O)CCN(C)C)c(F)c1 245559 VGUDKCGKOLSMMT-UHFFFAOYSA-N 225.263 1.969 0 40 BDAB COC[C@H](C)NC(=O)c1ccc2c(c1)CCO2 32795167 BLVJXUIMIKTAII-VIFPVBQESA-N 235.283 1.386 0 40 BDAB CN(C)C(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C 167284 RSVPLXJIKXKUBO-OLZOCXBDSA-N 223.316 1.860 0 40 BDAB CCOC(=O)[C@@H](C)N(C)C(=O)[C@@H]1CC=CCC1 79095064 QUVVQYUWOXQCJI-GHMZBOCLSA-N 239.315 1.753 0 40 BDAB O=C(COc1cccc(F)c1)NC1CC1 32942957 KWLDKDIUPHEWRJ-UHFFFAOYSA-N 209.220 1.483 0 40 BDAB O=C(Nc1ccc(F)cc1)c1cccnn1 4722176 MVKBEKKSKWFYJU-UHFFFAOYSA-N 217.203 1.868 0 40 BDAB CC[C@@H](CO)NC(=O)c1c(F)cccc1F 6224301 YYUWYFCUERHJMG-ZETCQYMHSA-N 229.226 1.466 0 40 BDAB CS(=O)(=O)Nc1cc(-c2ccccc2)[nH]n1 6621720 LDOFBKPIOHVZOI-UHFFFAOYSA-N 237.284 1.448 0 40 BDAB O=C(O)c1ccc(CNCc2ccco2)o1 8729721 HQVSCZJYVAXYDO-UHFFFAOYSA-N 221.212 1.861 0 40 BDAB C[C@@H](C(=O)c1ccc(F)cc1)S(C)(=O)=O 54929899 FAOBZYSGWKSNCP-ZETCQYMHSA-N 230.260 1.442 0 40 BDAB Cc1ccccc1CC(=O)N(C)[C@@H]1CCNC1 37539557 DETWFVHEBHICRF-CYBMUJFWSA-N 232.327 1.358 0 40 BDAB Cc1cc(O[C@@H]2CCN(C)C2=O)ccc1N 70582639 CEMVCEDCNFHYKG-LLVKDONJSA-N 220.272 1.187 0 40 BDAB in-vitro Cc1cc(N2C(=O)[C@H]3[C@@H]4CC[C@H](C4)[C@H]3C2=O)no1 101265726 VUIUWTHYORELHD-OYBPUVFXSA-N 246.266 1.519 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1CC1 12599434 ZTJNRFCJINHBSK-AOOOYVTPSA-N 239.315 1.729 0 40 BDAB CC(C)(C)OC(=O)N1CC2CC(C(=O)O)(C2)C1 12506104 FCPFWYVZQPABSN-UHFFFAOYSA-N 241.287 1.718 0 40 BDAB Cc1c([C@H](C)NC(=O)c2ccoc2)cnn1C 25001818 FCGCXOONYLXOOQ-QMMMGPOBSA-N 233.271 1.813 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)c1nc(N)nnc12 100746617 MMESDULMBDZEAG-KSBSHMNSSA-N 204.277 1.629 0 40 BDAB C[C@@]12CC=CC[C@@H]1C(=O)N(c1ccccn1)C2=O 26503991 PQVBGRUMZLPJKT-QMTHXVAHSA-N 242.278 1.927 0 40 BDAB CNC(=O)C1=Cc2cc(Cl)ccc2OC1 1639799 GZHAYCWAEDLWMY-UHFFFAOYSA-N 223.659 1.862 0 40 BDAB Cc1ccc(CC(=O)Nc2cnn(C)c2)s1 57043317 UEBJMYUJOXGVFU-UHFFFAOYSA-N 235.312 1.971 0 40 BDAB CCCN1CCN(CC2(N)CCCCC2)CC1 20073824 CJNBIPLPZOPQGP-UHFFFAOYSA-N 239.407 1.676 0 40 BDAB CN(C)/C=C1/N=C(c2ccccc2)OC1=O 29753648 GZJKBFRZBMYLAV-CSKARUKUSA-N 216.240 1.393 0 40 BDAB Cc1nc(CCNC(=O)N2CCCC2)cs1 44909181 SAJGDSQUBRTAGW-UHFFFAOYSA-N 239.344 1.799 0 40 BDAB CCCn1nccc1CNCc1ccn(C)n1 20349809 AIBLKXMVWSJCGY-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB Cc1ccc(N2C[C@H](C(=O)N(C)C)CC2=O)cc1 12864933 MXEWHPOBKCTPPH-LLVKDONJSA-N 246.310 1.436 0 40 BDAB Cc1ccc(-n2ncc3c(=O)[nH]cnc32)c(C)c1 5129573 AIQYAGCWQZIFBM-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB COC(=O)Cc1cc(Cl)ccc1O 82725946 MYVKSIPPDPQMHQ-UHFFFAOYSA-N 200.621 1.761 0 40 BDAB Cc1cc(C)n(CCC(=O)N2CCCCC2)n1 65575417 ZXXKPYIUKNXAFL-UHFFFAOYSA-N 235.331 1.903 0 40 BDAB Cc1ccc(C)c(NC(=O)C[C@H]2CNCCO2)c1 91299061 OVWNTQDQVCRCSW-LBPRGKRZSA-N 248.326 1.620 0 40 BDAB O=C(N[C@]12CC[C@H]1CNC2)OCc1ccccc1 91304337 ATIGQRMQHOITAW-JSGCOSHPSA-N 246.310 1.665 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CCCO1 16958070 VTHMIAIICZYKHG-AXFHLTTASA-N 211.305 1.955 0 40 BDAB Cc1cc(CN2CCC[C@@H]2Cn2cccn2)on1 71875569 SXGPLJJFXSFSIA-GFCCVEGCSA-N 246.314 1.844 0 40 BDAB COC(=O)[C@H](NCc1csnn1)C(C)(C)C 97095399 CKJVQWGJOQWOPN-QMMMGPOBSA-N 243.332 1.215 0 40 BDAB CO[C@@H](C)C(=O)N[C@@H](C)CC(=O)c1ccco1 95413772 FBBNJDWRVSOFRG-IUCAKERBSA-N 239.271 1.392 0 40 BDAB Cc1ccc(C(=O)NC[C@H]2CC=CCC2)c(=O)[nH]1 75124280 QAUFVJORUQHYCE-NSHDSACASA-N 246.310 1.769 0 40 BDAB CCNCCCCNC(=O)OC(C)(C)C 39093931 BQKDTEARZIJYDU-UHFFFAOYSA-N 216.325 1.901 0 40 BDAB COCc1ccn(CCC(F)(F)F)n1 408715554 WFSCPYHIUDRWJT-UHFFFAOYSA-N 208.183 1.982 0 40 BDAB CC(C)(C)OC(=O)N[C@](C)(C(=O)O)C1CC1 36947042 JEXGOOAPTSDTCD-NSHDSACASA-N 229.276 1.764 0 40 BDAB in-vitro Cc1ccc(F)c(NC(=O)Cn2cccn2)c1 32492143 SXOPVOHRBUFERV-UHFFFAOYSA-N 233.246 1.969 0 40 BDAB CCOC(=O)c1c(C)nn2ccccc12 39320620 YEGVKIFGINGHKQ-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB in-vitro O=C(O)C1(c2ccc(O)cc2)CCOCC1 38342453 PJUGDZUGVQWBNN-UHFFFAOYSA-N 222.240 1.525 0 40 BDAB in-vitro Cc1cc(Cl)nc(N2CCC[C@@H](O)C2)n1 72203225 YPQOMZPPRLBPDY-MRVPVSSYSA-N 227.695 1.400 0 40 BDAB CCOC(=O)N1CCc2nc(Cl)cnc2C1 35270018 KAZKHDNATMQKOA-UHFFFAOYSA-N 241.678 1.645 0 40 BDAB CCOC(=O)[C@@H](O)C(F)(F)c1ccccc1 36427113 QDBWHAAEZOWYOG-SECBINFHSA-N 230.210 1.702 0 40 BDAB COC(=O)c1snc(-c2ccccn2)c1N 70451398 RXIMXPTYMBHEOI-UHFFFAOYSA-N 235.268 1.574 0 40 BDAB CN(C)c1ccnc([C@H]2CCCN2C)n1 72382319 CEGDAQGJNRETEX-SECBINFHSA-N 206.293 1.309 0 40 BDAB O=C(CN1CCOCC1)c1cccs1 35021428 VXVQBIBIMFBAGX-UHFFFAOYSA-N 211.286 1.263 0 40 BDAB Cc1ccc(OC[C@@H](O)CNC2CC2)cc1 32013891 KBIBJYVJLZKCSO-LBPRGKRZSA-N 221.300 1.487 0 40 BDAB C[C@H]1NCCC[C@@H]1N(C)C(=O)OC(C)(C)C 217677886 NWFQIKRLZPHXDX-ZJUUUORDSA-N 228.336 1.994 0 40 BDAB COC(=O)C[C@H]1CCC(OC)(OC)C1 77020737 ARTVEUVLUHSEKK-MRVPVSSYSA-N 202.250 1.339 0 40 BDAB CCOc1ccc(Br)c(N)n1 79006827 WXJVJLLVMGRKFX-UHFFFAOYSA-N 217.066 1.825 0 40 BDAB O=C(O)c1ccc(N2CCNCC2)cc1Cl 42684495 JOOUEMHNBMBHBZ-UHFFFAOYSA-N 240.690 1.448 0 40 BDAB CSc1nccc(N2CCC[C@@H](CN)C2)n1 72203118 FUBCNNVJTCWJNG-VIFPVBQESA-N 238.360 1.374 0 40 BDAB CCNCc1nn(C)nc1-c1ccccc1 45944751 WNOGBSSRKHLFPG-UHFFFAOYSA-N 216.288 1.592 0 40 BDAB Cc1cc(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1 89263601 GQKQDLPNEBDUAT-UHFFFAOYSA-N 248.213 1.378 0 40 BDAB CN(CCSCC(N)=O)Cc1ccccc1 193637984 SRJFBDNRARZLRL-UHFFFAOYSA-N 238.356 1.337 0 40 BDAB Cc1cc(Cc2nccs2)c(=O)[nH]n1 199804315 MKBNOAOOCMYKDL-UHFFFAOYSA-N 207.258 1.126 0 40 BDAB COCc1cccc(N2CCNCC2)c1 42322410 AWNWKCOFCHPGJC-UHFFFAOYSA-N 206.289 1.243 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)N(C)C[C@@H]1CCCCO1 84688873 DNWNEXIYULMCSM-VWYCJHECSA-N 226.320 1.605 0 40 BDAB O=C(NCCCn1ccnc1)c1ccsc1 48313853 ZFIGPOTZTMSFCL-UHFFFAOYSA-N 235.312 1.765 0 40 BDAB CC(C)(C)c1nc2ccc(C(=O)O)cn2n1 84011341 BIIJGVHOXZXHQQ-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB CCO[C@H](Cc1ccc(F)cc1)C(=O)O 220172821 XVABJCUSXDVQFW-SNVBAGLBSA-N 212.220 1.858 0 40 BDAB C[C@@H]1CC[C@@H](N)CN1C(=O)OC(C)(C)C 84237592 ZKBBQGSSDAJNKG-RKDXNWHRSA-N 214.309 1.733 0 40 BDAB COc1ccc(CCCN2CCCNCC2)cc1 41301838 UXNPQFBHHVEGNE-UHFFFAOYSA-N 248.370 1.923 0 40 BDAB CC(C)C[C@@H]1CCCN(S(C)(=O)=O)C1 89821110 OZKXFILJKXZBOS-JTQLQIEISA-N 219.350 1.704 0 40 BDAB C[C@H]1CCC(=O)[C@@H]1NC(=O)OC(C)(C)C 95891409 FFYYOUIUVZSYIJ-IONNQARKSA-N 213.277 1.879 0 40 BDAB CCN(CC)CC(=O)N[C@H]1CCCC[C@H]1OC 96441004 FBUCHYCIFQWLAA-NWDGAFQWSA-N 242.363 1.402 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)c1cccc(F)c1 96518015 ZDZOLDRNBQSTDQ-QMMMGPOBSA-N 244.287 1.832 0 40 BDAB O[C@@H](CCC1OCCCO1)c1ccoc1 95728550 UWUYHJHIUKOFDK-JTQLQIEISA-N 212.245 1.856 0 40 BDAB C[C@H]1COC[C@@H](C)N1C(=O)/C=C/c1ccco1 96419120 LZMJYWZYABBIHF-SKUMGHAQSA-N 235.283 1.929 0 40 BDAB CSCCOc1ccccc1CC(N)=O 97378069 YPDDCWBGTJMNTA-UHFFFAOYSA-N 225.313 1.456 0 40 BDAB CC(C)n1cccc([C@H]2CCCN2)c1=O 96510369 LHVOHPUJWYQEOP-LLVKDONJSA-N 206.289 1.854 0 40 BDAB O=C(O)[C@H]1CCCN(c2nccn3nccc23)C1 96516340 RHJLICTXTUSKOD-VIFPVBQESA-N 246.270 1.030 0 40 BDAB O=C(O)[C@@H]1CCCN(c2cc(C3CC3)ncn2)C1 96516848 VYEFIGNHQKUSDI-SNVBAGLBSA-N 247.298 1.655 0 40 BDAB O=[S@@](O)c1ccc2c(c1)OCCO2 71507997 SRWHSEINZMZLDS-UHFFFAOYSA-N 200.215 1.038 0 40 BDAB in-vitro COc1ccncc1N1CCC(=O)CC1 256049931 BZNBECNOEUVARI-UHFFFAOYSA-N 206.245 1.260 0 40 BDAB Cc1cc(C)nc([C@]2(C)CCCN2CCO)n1 257241097 HWPODWJPWMUYJI-ZDUSSCGKSA-N 235.331 1.397 0 40 BDAB COc1cncc(Br)c1CO 215570212 ASBWPXIBCBDDBR-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB CCn1ncc2c1C[C@H](C(N)=S)CC2 575425188 PZVQTIBLAMAWBR-SSDOTTSWSA-N 209.318 1.294 0 40 BDAB O=C(Cn1ccccc1=O)Nc1ccccc1 13022355 YBJLYRAIYMOGDC-UHFFFAOYSA-N 228.251 1.487 0 40 BDAB COCC(=O)N[C@H](C)c1ccc(OC)cc1 83881391 ZFOSFIBNCYKUEB-SECBINFHSA-N 223.272 1.519 0 40 BDAB CNC(=O)Nc1ccnn1-c1ccccc1C 97033265 VQLYJZQAOXQCGA-UHFFFAOYSA-N 230.271 1.932 0 40 BDAB CN1CCC[C@@H](C(=O)NC2CCCCC2)C1 67285209 RBKLATRCGUJVST-LLVKDONJSA-N 224.348 1.777 0 40 BDAB COC(=O)[C@@H]1CC[C@H](C(=O)O)c2ccccc21 1772820978 AEPVAZSTVRSYMX-WDEREUQCSA-N 234.251 1.905 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 19094254 FYTSGHDTYDVNGZ-BBBLOLIVSA-N 225.288 1.568 0 40 BDAB COC[C@@H](C)NC(=O)Cc1cccc(F)c1 19934972 AZWDDAFEHWDFGI-SECBINFHSA-N 225.263 1.519 0 40 BDAB COCCC(=O)N1CC[C@@H](c2nccc(C)n2)C1 205681413 ZZVXUSMLLGFJLT-LLVKDONJSA-N 249.314 1.137 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2[C@H](F)[C@H]2C1 710013782 PWVZWVLITJOCRD-JIGDXULJSA-N 201.241 1.821 0 40 BDAB c1cnc(OC[C@H]2CCCN(CC3CC3)C2)nc1 1775995537 GHHHFQMGDNNMFK-ZDUSSCGKSA-N 247.342 1.977 0 40 BDAB CC(C)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc[nH]c1 1017579097 DWQYAPOQIBDGSO-BETUJISGSA-N 247.342 1.712 0 40 BDAB Cc1nn(C)c(C)c1CNCc1ccncc1 20140340 YRFXNYGVYOHITN-UHFFFAOYSA-N 230.315 1.722 0 40 BDAB O=C(c1cc(C2CC2)[nH]n1)N1CCSCC1 40541943 AKSYCKVWDAMYAO-UHFFFAOYSA-N 237.328 1.476 0 40 BDAB Cc1ccc(F)cc1NC(=O)N[C@@H](C)CO 40525979 UNGXFEQOSYLAMQ-QMMMGPOBSA-N 226.251 1.636 0 40 BDAB NC(=O)CC1CCN(C(=O)c2ccccc2)CC1 40542563 WABOHSDXZLRCKV-UHFFFAOYSA-N 246.310 1.414 0 40 BDAB CSc1ccc(NC(=O)NC[C@@H](C)O)cc1 40526832 CNMYTZQWAXHQDA-MRVPVSSYSA-N 240.328 1.911 0 40 BDAB O=C(O)C[C@](O)(c1ccccc1)C1CC1 32010618 UZPRCDDDTTZRRE-LBPRGKRZSA-N 206.241 1.759 0 40 BDAB in-vitro Cc1c(O)ccc2c1O[C@H](C(C)(C)O)C2=O 101629936 JBXZLXGKZPFQEN-NSHDSACASA-N 222.240 1.415 0 40 BDAB Cc1cc(OCC(F)(F)F)nc(N)n1 368294 LBVOEUBAQGXFMD-UHFFFAOYSA-N 207.155 1.308 0 40 BDAB COc1ccc(-n2nnc(C(C)=O)c2C)cc1 11888200 NYEMPZRBIADLND-UHFFFAOYSA-N 231.255 1.787 0 40 BDAB C[C@H]1Cc2ccc(OCCN(C)C)cc2[C@H]1O 1668188 CEOBYMIETDTWSK-HZMBPMFUSA-N 235.327 1.853 0 40 BDAB CC[C@H](C)[C@]1(C2CCCC2)NC(=O)NC1=O 1695233 DHVVSUYWDAIFLB-QPUJVOFHSA-N 224.304 1.801 0 40 BDAB Cc1c(Cl)cccc1NC(=O)CNC(N)=O 33023751 FVPRDEYLKFANGL-UHFFFAOYSA-N 241.678 1.255 0 40 BDAB Nc1nc(N)c(N=O)c(Nc2ccc(F)cc2)n1 4715009 KSBIPCJIEYWNLV-UHFFFAOYSA-N 248.221 1.922 0 40 BDAB CC[C@H]1CN(c2cccc(C(=O)O)c2)CCN1 54965287 PSHUIFWQSJMRGI-NSHDSACASA-N 234.299 1.573 0 40 BDAB Cc1ccc(CC(=O)OCC(=O)NC(C)C)cc1 61161626 ROGDQTYFDPHSQV-UHFFFAOYSA-N 249.310 1.605 0 40 BDAB CC1=NNC(=O)[C@@H]1Cc1ccc(C)cc1 100028506 HBMUXNKAGJTAHV-LLVKDONJSA-N 202.257 1.659 0 40 BDAB O=C(O)c1ccc(O)c(-n2cccc2)c1 8701968 RKAQVCURLPKNGV-UHFFFAOYSA-N 203.197 1.881 0 40 BDAB Cc1ccoc1C(=O)N(C)[C@@H](C)C(=O)O 54050902 WHLMYAMZZPMBEY-ZETCQYMHSA-N 211.217 1.133 0 40 BDAB C[C@@H](C(=O)N[C@@H]1CCC[C@@H](C)C1)S(C)(=O)=O 106087446 JCQWAGIGOSCBKX-KXUCPTDWSA-N 247.360 1.114 0 40 BDAB COC(=O)[C@@H](NCc1cccn1C)C(C)(C)C 97162271 AZIMJFORLPYZCP-LLVKDONJSA-N 238.331 1.702 0 40 BDAB O=C(CSc1ncccn1)NCc1ccco1 1371916 JHQUWNJBUMVOHU-UHFFFAOYSA-N 249.295 1.478 0 40 BDAB O=C(O)/C=C\C(=O)Nc1nc2ccccc2s1 101882914 WVWSONHUTIFECI-WAYWQWQTSA-N 248.263 1.876 0 40 BDAB CCc1noc(COc2ccc(O)cc2)n1 34962347 ABZYWMWBLHHQGM-UHFFFAOYSA-N 220.228 1.917 0 40 BDAB in-vitro Oc1ccc(Nc2ncnc3[nH]cnc23)cc1 1758455 SNCPSFNAPIKEIA-UHFFFAOYSA-N 227.227 1.802 0 40 BDAB Cc1cn2nc(N3CCC[C@@H](O)C3)sc2n1 26691296 FLOSWVAQSARFDX-MRVPVSSYSA-N 238.316 1.060 0 40 BDAB O=C([C@@H]1CCCN1)N1CC[C@@H](c2ccccc2)C1 50600054 XUIPDWXBFAAFNG-KGLIPLIRSA-N 244.338 1.755 0 40 BDAB C=CC(=O)Nc1ccccc1C(=O)OC 36335040 UWPOXRRFZCQGRX-UHFFFAOYSA-N 205.213 1.598 0 40 BDAB in-vitro COC(=O)C(C)(C)NC(=O)c1ccsc1 36395818 YOGFJSDEIUOVIS-UHFFFAOYSA-N 227.285 1.430 0 40 BDAB Fc1ccccc1CNC1CCNCC1 38040585 ZLPLTVQAWZQIPS-UHFFFAOYSA-N 208.280 1.667 0 40 BDAB CSc1nc2nc3c(c(O)n2n1)CCC3 13118171 CCMINVGEECVXJE-UHFFFAOYSA-N 222.273 1.041 0 40 BDAB C[C@@H](NC=O)c1nc2ccccc2n1C 5235857 VYYUGAOWEVCUCM-MRVPVSSYSA-N 203.245 1.380 0 40 BDAB O=C(NC1=NCCS1)c1cccnc1Cl 6330358 ZRHFEBLVSZYOPO-UHFFFAOYSA-N 241.703 1.568 0 40 BDAB C[C@H](N)c1cccc(N2CCCS2(=O)=O)c1 19415416 VOLCEGNUCYAADY-VIFPVBQESA-N 240.328 1.246 0 40 BDAB in-vitro CC[C@H]1CO[PH]23OC[C@@H](CC)N2CCN13 16034176 UZMGIVKCQQLCLE-AOOOYVTPSA-N 232.264 1.632 0 40 BDAB COc1ccnc(CN2CCCC[C@@H]2CO)c1 96502102 RVIHQQMOPXYKPH-GFCCVEGCSA-N 236.315 1.437 0 40 BDAB CN(C)C(=O)c1cc(OCC(F)F)ccn1 95465896 SFONFSSFBALJTM-UHFFFAOYSA-N 230.214 1.427 0 40 BDAB CS(=O)(=O)N[C@@H]1C[C@H]1c1ccc(Cl)cc1 98009541 BALGBIZLGPEVGV-VHSXEESVSA-N 245.731 1.745 0 40 BDAB CCOC(=O)c1ncc(C(F)(F)F)cc1N 95764214 HINXYOJBEFIJRF-UHFFFAOYSA-N 234.177 1.859 0 40 BDAB CCOC(=O)COC(=O)[C@@H](CC)N(CC)CC 95962722 BPAUBDCYQWLGLV-SNVBAGLBSA-N 245.319 1.213 0 40 BDAB CCN(C)C(=O)Nc1nnc(C2CC2)s1 75126732 OPJGKJRFOJJVHD-UHFFFAOYSA-N 226.305 1.899 0 40 BDAB CCC(CC)C(=O)NCc1cnn(CC)c1 27918916 LYQTUQQJIPXEFI-UHFFFAOYSA-N 223.320 1.955 0 40 BDAB COC(=O)[C@H](CCc1ccccc1)OC(C)=O 38327680 XORJJQPJPVIZLU-LBPRGKRZSA-N 236.267 1.724 0 40 BDAB in-vitro O=C(O)c1cnc2cc(Cl)ccc2n1 1555753 BYBZIRPDXYNMKC-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB biogenic C[C@@H]1CN(c2ccc(C=O)o2)C[C@@H](C)O1 31973677 QJBPOFOHLBKHLA-RKDXNWHRSA-N 209.245 1.706 0 40 BDAB CCOC(=O)C(=Cc1ccccn1)C(=O)OCC 39213488 DYLWMPQUPUHXOE-UHFFFAOYSA-N 249.266 1.591 0 40 BDAB Cc1ccc(OCC(=O)N2CCO[C@@H](C)C2)cc1 36076075 BVTHCGFFXQDZKE-LBPRGKRZSA-N 249.310 1.621 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCN(C(=O)c2cnco2)C1 72386368 UMNWRYGENPMCBT-SECBINFHSA-N 246.270 1.336 0 40 BDAB Cc1ccc([C@@H]2OCCO[C@H]2C(=O)O)cc1 217699767 KKAXGXBSBADJOU-WDEREUQCSA-N 222.240 1.536 0 40 BDAB CN(C)C(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 32904169 HJSCUTKJYWNIKB-VIFPVBQESA-N 236.246 1.340 0 40 BDAB C[C@H](C(=O)O)n1cc(C(F)(F)F)cn1 70018592 PFWRQERIBDAPIA-SCSAIBSYSA-N 208.139 1.548 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccccc1F 217668004 VWHZWDWGOAOBKG-GHMZBOCLSA-N 237.274 1.644 0 40 BDAB O=C(O[C@H]1CCCO1)[C@H]1C[C@H]2C=C[C@@H]1C2 71789820 RVVWLPDCSZPLER-VLEAKVRGSA-N 208.257 1.878 0 40 BDAB CCOCCN1Cc2cccc(C(=O)O)c2C1=O 39320210 UZXNAGHXXUULRB-UHFFFAOYSA-N 249.266 1.377 0 40 BDAB COC(=O)[C@@]12CC[C@@H](O1)c1ccccc12 217723359 RTDPQLZFYFCXED-PWSUYJOCSA-N 204.225 1.920 0 40 BDAB CS(=O)(=O)NC[C@@H]1CCCc2ccccc21 44783061 MKKNFWXWQUBXKT-NSHDSACASA-N 239.340 1.656 0 40 BDAB O=C(O)[C@H]1CCc2[nH]c(C(F)(F)F)nc2C1 76093198 LJNVRIOGWAZYJL-BYPYZUCNSA-N 234.177 1.618 0 40 BDAB COCC(=O)NCCOc1ccc(C)c(C)c1 225176672 LCCITSRRWYVJMQ-UHFFFAOYSA-N 237.299 1.445 0 40 BDAB CN(C)C(=O)CCc1cccc(C(=O)O)c1 43828322 GJUYHQSFZZTYFX-UHFFFAOYSA-N 221.256 1.406 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1c1ccc[nH]1 48666266 OGTUQLCFABMJQU-VIFPVBQESA-N 214.290 1.111 0 40 BDAB CC(C)(C)CC(=O)N1CC[C@@H](S(C)(=O)=O)C1 96098021 MHCMLFAWFGOZKE-SECBINFHSA-N 247.360 1.068 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)C1=CCCC1 95414616 KKSWBSNSSHIBQN-VHSXEESVSA-N 209.289 1.733 0 40 BDAB O=C(O)[C@H]1CCN(c2cc(C3CC3)ncn2)C1 96516860 ZOEWZUTUSSINNS-VIFPVBQESA-N 233.271 1.265 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccc(Cl)cc1 96510009 BFAIXDYZXBXMQR-SNVBAGLBSA-N 248.731 1.808 0 40 BDAB c1cc(C2CCNCC2)n(C2CCOCC2)n1 96509760 CIKXQDRMQXIPIE-UHFFFAOYSA-N 235.331 1.702 0 40 BDAB COC(=O)c1cc(CNc2ccc(F)cn2)c[nH]1 96495340 JTOJVLWIDLZDDX-UHFFFAOYSA-N 249.245 1.948 0 40 BDAB O=C1c2ccccc2CN1CC1CCNCC1 98213954 XMCQKFLXTPENLA-UHFFFAOYSA-N 230.311 1.642 0 40 BDAB Cc1nsc(C(=O)NCc2cccnc2)n1 96098473 IODBOJOCBNFXBL-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB CCn1cc(C)c(NCc2ccnn2C)n1 256054443 WGSZZEPAAHWLSV-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CCCC[C@H](C)C(=O)N[C@H](CO)[C@@H]1CCCO1 252500708 TUKAQOKUQXODTH-TUAOUCFPSA-N 243.347 1.469 0 40 BDAB CN1CC[C@]2(CCCN(Cc3cn(C)cn3)C2)C1 660665643 WYMLHYJIFNZBBF-CQSZACIVSA-N 248.374 1.338 0 40 BDAB Cc1cc2c(OC[C@H]3CCCN3C)nccn2n1 585652792 WTVQRPLJKFWOCP-LLVKDONJSA-N 246.314 1.511 0 40 BDAB CC[C@@H](OC)c1c(O)c(=O)cc(C)n1C 45805290 FTRAQXHTKWFPJC-SECBINFHSA-N 211.261 1.497 0 40 BDAB CCCn1cc(N)c(C(=O)NC2CCCC2)n1 685936545 FBOCSQAJKRUWED-UHFFFAOYSA-N 236.319 1.548 0 40 BDAB O=C(O)[C@H]1CC(=O)N(CCC2=CCCCC2)C1 49474338 QCEYDRJAHXMUQC-NSHDSACASA-N 237.299 1.810 0 40 BDAB CN1CCC(NC(=O)Nc2cccnc2)CC1 57770112 VNASGDJJBOGYGR-UHFFFAOYSA-N 234.303 1.297 0 40 BDAB COc1ccc2nc3c(cc2c1)CNCCO3 19563646 KHXNLSXYMYLEKW-UHFFFAOYSA-N 230.267 1.725 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1CO 72208833 ROEMZCLHRRRKGF-HTQZYQBOSA-N 219.256 1.326 0 40 BDAB in-vitro CS[C@H]1CCC[C@H]1N(C)CCOCCO 76146659 LXPBTSFLLDYSGY-MNOVXSKESA-N 233.377 1.211 0 40 BDAB Cc1nc(N2CC=CCC2)c2cnn(C)c2n1 778591711 NCSFJSHZHRYUKP-UHFFFAOYSA-N 229.287 1.438 0 40 BDAB Cc1ccc(NC(=O)Nc2nnn[nH]2)cc1 6922987 BPGUYQCUNAHOAF-UHFFFAOYSA-N 218.220 1.152 0 40 BDAB COC(=O)c1c(OC)ccc(OC)c1N 13350959 OTHQPKHYNGELRX-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB COCCN1CCO[C@H](c2ccccn2)C1 19695456 UESPQJVUAZIXNS-LBPRGKRZSA-N 222.288 1.101 0 40 BDAB O=C(O)/C=C(\CC(=O)O)c1ccc(O)cc1 1531867 VOWYJJSQRYBVGK-VMPITWQZSA-N 222.196 1.335 0 40 BDAB in-vitro COC(=O)c1ccc2c(c1)NC(=O)[C@H]2C 575441078 UAVRXVWYQYUZTM-LURJTMIESA-N 205.213 1.529 0 40 BDAB CNc1ncccc1[C@H]1C[C@H](NC(C)=O)CCO1 953032453 PZPYYROMCQUBMJ-ZYHUDNBSSA-N 249.314 1.480 0 40 BDAB Nc1cccc(-c2ncc(C(=O)O)c(O)n2)c1 144055795 MQXZXDZVDCBYDW-UHFFFAOYSA-N 231.211 1.130 0 40 BDAB O=C(CCc1ccc(O)cc1)N1CCC[C@@H]1CO 153814579 ITIVYCHJMPZKRP-GFCCVEGCSA-N 249.310 1.308 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@@H]1CC=CCC1 32819370 FTGVQEGEZDVZNH-GHMZBOCLSA-N 209.289 1.638 0 40 BDAB COc1cc(OC)cc(-c2noc([C@H](C)N)n2)c1 34797649 QSXIGPWSKHZCAM-ZETCQYMHSA-N 249.270 1.774 0 40 BDAB Clc1nncc(N2CCOCC2)c1Cl 20096021 YPQZPXGSTOPHRN-UHFFFAOYSA-N 234.086 1.620 0 40 BDAB CCc1ccc(CN[C@@H]2CCCNC2=O)cc1 50393918 KXQSOWLRHDTCEG-CYBMUJFWSA-N 232.327 1.617 0 40 BDAB COCCCNC(=O)c1cccc2c1ccn2C 40309958 SNFRJLXKNXIZNN-UHFFFAOYSA-N 246.310 1.945 0 40 BDAB biogenic Cc1n[nH]cc1CNCCN1CCC(C)CC1 40447613 AKXYFSUQXBGAHA-UHFFFAOYSA-N 236.363 1.540 0 40 BDAB CC1CCN(C(=O)CCCC(=O)O)CC1 204075 QXFCXAYSDLBXPG-UHFFFAOYSA-N 213.277 1.500 0 40 BDAB in-vitro C[C@H]1CN(C(=O)c2ccoc2)C[C@H](C)O1 32841394 CZRWWUGVPMZVRU-IUCAKERBSA-N 209.245 1.529 0 40 BDAB O=C(O)c1cc2ccc(F)cc2oc1=O 75882827 SQXKJLLEPSNOPL-UHFFFAOYSA-N 208.144 1.630 0 40 BDAB in-vitro CC1OCC(OC(=O)c2ccccc2)CO1 368943 IHWUPMSVNMUIJX-UHFFFAOYSA-N 222.240 1.605 0 40 BDAB O=C(O)c1ccc(S(=O)(=O)O)cc1Cl 2379240 ZTRKCBFXSUUQGS-UHFFFAOYSA-N 236.632 1.285 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N1CCCC1 2776726 KOGWBOZMXSWFPH-UHFFFAOYSA-N 207.277 1.273 0 40 BDAB c1cc(N2CCOCC2)nnc1N1CCCCC1 4941034 LEGPBWVJPKXASV-UHFFFAOYSA-N 248.330 1.304 0 40 BDAB C[C@@H]([C@@H](O)c1ccccc1)S(C)(=O)=O 54930723 PTOFZNXRDDIFKZ-WCBMZHEXSA-N 214.286 1.153 0 40 BDAB NCCc1nc(Cc2cccs2)no1 52899576 GNJLZRUGFJIVMT-UHFFFAOYSA-N 209.274 1.223 0 40 BDAB N[C@H](CCc1ccccc1Cl)C(=O)O 57939241 ZYQDUOLAVXZHAL-SECBINFHSA-N 213.664 1.685 0 40 BDAB O=C(O)Cn1nc(C2CC2)c2cccnc21 12395215 XDJRMHRPJVGPIW-UHFFFAOYSA-N 217.228 1.393 0 40 BDAB CCC[C@](C)(N)C(=O)Nc1cccnc1OC 37622354 YTXLTLHWSFNPTG-LBPRGKRZSA-N 237.303 1.546 0 40 BDAB O=C(NC1CCCCC1)c1cccnn1 22073148 XMFYGBOZAYXGRH-UHFFFAOYSA-N 205.261 1.539 0 40 BDAB NCc1cccc(C(=O)Nc2ccncc2)c1 21963939 AVSZYTGJFDMJSG-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB O=c1nc2c(-c3ccccc3)c[nH]c2c(O)[nH]1 57352257 OTLKQYZKYPJRCI-UHFFFAOYSA-N 227.223 1.624 0 40 BDAB CC[C@H](C)NC(=O)CCCNC(=O)C1CC1 48072762 WSYMGXUJLNIKSI-VIFPVBQESA-N 226.320 1.208 0 40 BDAB O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 71790308 KKIHTCNLUMKUPY-UHFFFAOYSA-N 220.203 1.639 0 40 BDAB in-vitro CC(=O)NC[C@H](C1CCCCC1)N(C)C 58191410 OWMDHNBWTGGMCR-GFCCVEGCSA-N 212.337 1.633 0 40 BDAB O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCCCC1 104184099 HLXNUEBLPVNHKS-SVNGYHJRSA-N 249.310 1.197 0 40 BDAB CC(C)c1cccc2c1OCC[C@@H](N)[C@@H]2O 62610697 HWSLSDIQOFADNF-VXGBXAGGSA-N 221.300 1.953 0 40 BDAB Cc1ccccc1NC(=O)NCCCO 58327083 ZQOOFSFMQFBEPX-UHFFFAOYSA-N 208.261 1.499 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1c[nH]c2ccccc12 60071049 OIEPJMKNELSSMZ-SKDRFNHKSA-N 216.240 1.437 0 40 BDAB Fc1ccc(OCCNC[C@@H]2CCCO2)cc1 2295774 VSLJXYWRWNUHAX-ZDUSSCGKSA-N 239.290 1.973 0 40 BDAB CN1C(=O)COc2c(N)cc(Cl)cc21 62525748 FQFJTDPVLHZADD-UHFFFAOYSA-N 212.636 1.277 0 40 BDAB COC[C@@H](C)OC(=O)Cc1cccc(N)c1 20154992 LCLUAZMWPVDPOC-SECBINFHSA-N 223.272 1.389 0 40 BDAB CN1C(=O)C[C@H](Nc2ccc3c(c2)CCC3)C1=O 8747431 DYZKSJUITPDVSW-LBPRGKRZSA-N 244.294 1.345 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CC(=O)Nc2ccccc21 12973151 AXAGNRNBCUEZRG-DTWKUNHWSA-N 230.267 1.628 0 40 BDAB Cc1noc(-c2cccnc2N2CC[C@@H](O)C2)n1 70457932 QPGMWNOEPAORBR-SECBINFHSA-N 246.270 1.011 0 40 BDAB CC(C)c1ccc(C[C@@H](N)C(=O)O)cc1 3679865 CYHRSNOITZHLJN-LLVKDONJSA-N 207.273 1.764 0 40 BDAB Cc1noc([C@@H](C)NC(=O)[C@@H]2CC=CCC2)n1 63987587 ACZZAGSTGGVROE-PSASIEDQSA-N 235.287 1.912 0 40 BDAB C[C@H](OCC1CC1)C(=O)/N=c1/sccn1C 64723373 UQINMSBWMJLJHF-BVKVCPRXSA-N 240.328 1.329 0 40 BDAB COC(=O)[C@@]1(C)Cc2ccc(C)cc2C(=O)O1 5033552 CQSLYJQKAFISLC-CYBMUJFWSA-N 234.251 1.640 0 40 BDAB CC(C)[C@@H](C)NC(=O)CSc1nncs1 5054582 WOMQLPUISZYXGP-SSDOTTSWSA-N 245.373 1.791 0 40 BDAB CCCSc1nnc(CCC)n1N 4294069 OUIFMSOQDQJLCY-UHFFFAOYSA-N 200.311 1.447 0 40 BDAB C[C@H](Oc1cccc2c1OCCO2)C(=O)O 15019460 FOLJVNYUBJPVLP-ZETCQYMHSA-N 224.212 1.310 0 40 BDAB O=C(NCCc1ccccc1)N1CCOCC1 4957353 MUUZAAQUMALMDZ-UHFFFAOYSA-N 234.299 1.271 0 40 BDAB CCCNC(=O)COc1ccccc1C(C)=O 19518117 ICAAXZIHBIBGTJ-UHFFFAOYSA-N 235.283 1.794 0 40 BDAB C[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 19735717 NGTUAZVXHJBAKJ-SSDOTTSWSA-N 233.223 1.284 0 40 BDAB CCc1cc(C(=O)N(C)Cc2cccnc2)[nH]n1 97249675 HQKPFICQEAKTGE-UHFFFAOYSA-N 244.298 1.639 0 40 BDAB Cc1cc(CN[C@H](C)[C@H](C)n2cccn2)on1 84124353 LWFFXWTUTRDUGE-MNOVXSKESA-N 234.303 1.919 0 40 BDAB CC(C)OCc1nc2cc(F)ccc2c(=O)[nH]1 97085269 OTGAYDPHACOEMH-UHFFFAOYSA-N 236.246 1.987 0 40 BDAB CN1CCNc2nc3ccccc3nc21 9953640 GRRUUAXFNIYAIV-UHFFFAOYSA-N 200.245 1.492 0 40 BDAB in-vitro CCN(C(=O)c1cnc2n1CCCC2)C1CC1 89960914 YVAAIVDSQBMYMI-UHFFFAOYSA-N 233.315 1.844 0 40 BDAB O=C(Nc1cncc(Cl)c1)c1cnccn1 27933953 VHICWQFOCKWAGR-UHFFFAOYSA-N 234.646 1.777 0 40 BDAB COCCn1c(N)nc2cccc(C)c21 125735821 XYXANVDKMPEIBW-UHFFFAOYSA-N 205.261 1.573 0 40 BDAB Cc1ccc(NC(=O)CNC(N)=O)cc1Cl 33023489 CNOUTYLJPXBKOX-UHFFFAOYSA-N 241.678 1.255 0 40 BDAB CNc1nc(C(C)(C)C(=O)O)cs1 78404218 KBXXYWFSUOXKCZ-UHFFFAOYSA-N 200.263 1.547 0 40 BDAB CCOc1ccc(-n2cnnc2)c(N)c1 70461181 DTSSMGIDEAUNBZ-UHFFFAOYSA-N 204.233 1.248 0 40 BDAB CCN1CCC(c2nncn2CCOC)CC1 72361084 QYSKWHQIEJPIQM-UHFFFAOYSA-N 238.335 1.124 0 40 BDAB CCNS(=O)(=O)c1ccc(F)c(Cl)c1 37022054 FMGFLJJTAJUIMD-UHFFFAOYSA-N 237.683 1.777 0 40 BDAB CCOC(=O)C[C@H]1CCC2(C1)OCCO2 34612634 GDNHPGUWWYZTSB-SECBINFHSA-N 214.261 1.483 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCC(C)(C)C 75909888 FXDNWUTUTUSDEC-UHFFFAOYSA-N 223.320 1.813 0 40 BDAB Nc1c(Br)cnn1-c1ccccn1 71782477 ORYMTRUKUNAQLE-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB CCN1CCOC[C@H]1C(=O)NCc1ccccc1 217465026 JXDZNIHQFMSPPN-ZDUSSCGKSA-N 248.326 1.024 0 40 BDAB CCOc1cc(-c2nc(CO)n[nH]2)ccc1OC 85384030 QBTJAXWHNHRNIJ-UHFFFAOYSA-N 249.270 1.371 0 40 BDAB Cc1ccc(-n2cnc(CN)c2)c(C)c1 82531495 QOERSXYBWQNVJD-UHFFFAOYSA-N 201.273 1.948 0 40 BDAB CC1(C)CC(=O)[C@H]2C(C3CC3)=NN[C@@H]2C1 228978990 WXURYSFFLHLGAG-SCZZXKLOSA-N 206.289 1.730 0 40 BDAB CC(C)Oc1nn(C)c2cc(CN)ccc12 225772683 MWBHDORLMNDSRV-UHFFFAOYSA-N 219.288 1.819 0 40 BDAB CC(C)CCn1nc(Br)nc1NN 227149911 TXHGRSKGCUOXFT-UHFFFAOYSA-N 248.128 1.372 0 40 BDAB Cc1n[nH]c(OC2CCCC2)c1CC(=O)O 225792775 GCBXQDCKGOLCLC-UHFFFAOYSA-N 224.260 1.667 0 40 BDAB NCCc1cccc(Br)c1O 82969739 BXRDMTVIPNGZLH-UHFFFAOYSA-N 216.078 1.656 0 40 BDAB C[C@H]1[C@H](N)C(=O)N1c1ccc2ccccc2c1 225776789 BYHYCDUINMCLOR-ZANVPECISA-N 226.279 1.902 0 40 BDAB COc1ccc(-c2n[nH]c(N)n2)cc1C 83985287 UZQJXXNQPQILOV-UHFFFAOYSA-N 204.233 1.371 0 40 BDAB COc1cccnc1OC1CCNCC1 95483706 KQRQQLWKUVHZSS-UHFFFAOYSA-N 208.261 1.221 0 40 BDAB C[C@@H]1SCCN(C(=O)c2cnsn2)[C@H]1C 95398518 ZAUCTJUTQHLCII-BQBZGAKWSA-N 243.357 1.504 0 40 BDAB O=C(NCc1cc(Cl)ccn1)[C@H]1CCCN1 97234176 YMFUPERQFJXVTE-SNVBAGLBSA-N 239.706 1.103 0 40 BDAB O=C1NCCCC[C@H]1Nc1nc2ccccc2o1 49980292 HFIRXIFFMAYVKC-SNVBAGLBSA-N 245.282 1.908 0 40 BDAB CN1CC[C@@]2(c3ccccc3)CCNC[C@@H]12 248111887 HMPCVUFHIWQIKI-ZIAGYGMSSA-N 216.328 1.622 0 40 BDAB Clc1ncc2[nH]nc(Br)c2n1 299890283 XCRIHEKACCATGR-UHFFFAOYSA-N 233.456 1.769 0 40 BDAB Cc1ccc(NC[C@H]2CCS(=O)(=O)C2)cc1 278831115 RXDMOLCOMSFKFF-LLVKDONJSA-N 239.340 1.842 0 40 BDAB C[C@@H](c1cccc(Cl)c1)N(C)CC(N)=O 52162271 QEWSSSCYRHMXHX-QMMMGPOBSA-N 226.707 1.818 0 40 BDAB CC(C)Nc1cccc(-n2cnnn2)c1 35037293 PBFISRLYYUDLLI-UHFFFAOYSA-N 203.249 1.483 0 40 BDAB NC(=O)N1CCC[C@H](Nc2nccs2)C1 892740414 LJFDULYLQNPFCY-ZETCQYMHSA-N 226.305 1.098 0 40 BDAB Cc1ccnc(N2CCC(n3ccnn3)CC2)n1 95999392 CHEHHUZQLIKZRL-UHFFFAOYSA-N 244.302 1.218 0 40 BDAB CC(C)OCCCNC(=O)C(C)(C)C 42033499 KOZHTGSTWADZHW-UHFFFAOYSA-N 201.310 1.964 0 40 BDAB OCCCNC1(c2nccs2)CCCC1 83215440 MCOCMHCJMLFCJB-UHFFFAOYSA-N 226.345 1.884 0 40 BDAB CN(C[C@@H](O)C(F)(F)F)C1CCC(O)CC1 225455340 JHDSHQDQBGQVHW-AMDVSUOASA-N 241.253 1.145 0 40 BDAB CC(=O)c1c(C)n(O)c2ccc3c(no[n+]3[O-])c12 158382 WPISVEXGLGPXSR-UHFFFAOYSA-N 247.210 1.164 0 40 BDAB CC(C)(C)OC(=O)NC[C@]12CCNC[C@@H]1C2 106870684 ADRHJTXCZFRRQA-JOYOIKCWSA-N 226.320 1.511 0 40 BDAB CC1=NN(c2ccc(C(=O)O)c(O)c2)C(=O)CC1 5004332 BEQNSRLHPOIHDQ-UHFFFAOYSA-N 248.238 1.593 0 40 BDAB O=NN(CS(=O)(=O)O)c1ccccc1 5104256 VNSYPZATCUGROZ-UHFFFAOYSA-N 216.218 1.020 0 40 BDAB NNCc1c(F)cccc1Br 161792048 AZQGCAVMYCLZIR-UHFFFAOYSA-N 219.057 1.552 0 40 BDAB Nc1ncnc2[nH]c(-c3ccccc3)nc12 4773403 KFMQOHDPKOQCMU-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB O=C(NCc1cc(F)cc(F)c1)[C@H]1CCCO1 30164178 VWJLBVHSJGHLGI-LLVKDONJSA-N 241.237 1.760 0 40 BDAB CN(C(=O)c1cnn(C)c1)[C@@H]1CCC[C@H]1F 1776001607 BKXUVEKWOUGCQQ-NXEZZACHSA-N 225.267 1.383 0 40 BDAB Cc1cccnc1NC(=O)c1cc(O)ncn1 239808073 KFYMTQQWJDVAPC-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB CCN(CC)C(=O)N1CC[S@](=O)C(C)(C)C1 95417534 RHIWFLRSCVXUES-MRXNPFEDSA-N 246.376 1.291 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)OC)cc1 13716940 DRRLDFNAGTUKGR-UHFFFAOYSA-N 222.244 1.153 0 40 BDAB c1ccc2nc(NCc3cc[nH]n3)cnc2c1 48400169 LETDJEPVUUXLPE-UHFFFAOYSA-N 225.255 1.965 0 40 BDAB COc1cc(C=O)ccc1OCCC(=O)O 20228597 PAYYJGQYTHBJMH-UHFFFAOYSA-N 224.212 1.361 0 40 BDAB in-vitro O=C(O)c1nc(-c2ccc(F)cc2)no1 20269055 GEJDGJSXCYEQQY-UHFFFAOYSA-N 208.148 1.574 0 40 BDAB O=C(O)[C@@H]1C(=O)NC[C@H]1c1ccccc1Cl 40449445 MLVZUUPFXGUZTA-CBAPKCEASA-N 239.658 1.254 0 40 BDAB c1ccc2c(c1)N=C1C[C@H](N2)[C@H]2CO[C@@H]1O2 20598112 XUPOORDQQXZJGT-MVWJERBFSA-N 216.240 1.698 0 40 BDAB O=C(O)c1cc2ccccc2c(=O)s1 79372 MFYRORXZDLTDBJ-UHFFFAOYSA-N 206.222 1.960 0 40 BDAB biogenic C[C@H]1C[C@H](Sc2cnccn2)C(=O)O1 76092875 ODFMVYRXBFKXCA-BQBZGAKWSA-N 210.258 1.273 0 40 BDAB c1c2c(cc3c1OCO3)C[C@@H]1CCCN1CC2 1578967 QGNISKNAWYUGFO-LBPRGKRZSA-N 231.295 1.978 0 40 BDAB CN1C(=O)C[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12 1626189 OUOZACPLMOXOSK-STQMWFEESA-N 232.283 1.288 0 40 BDAB CCc1occ(C(=O)OC)c1C(=O)OC 1635643 FSKGHVMUAVKZQC-UHFFFAOYSA-N 212.201 1.415 0 40 BDAB Cc1cc(NC(=O)CCS[C@@H](C)CO)no1 79102669 QVFPIQSSVHUXTR-QMMMGPOBSA-N 244.316 1.426 0 40 BDAB CC(C)OC(=O)CSc1nnc(N)s1 843668 AMQIKHLAFXLJRM-UHFFFAOYSA-N 233.318 1.164 0 40 BDAB C[C@@H]1CN(c2ccc(Cl)cn2)N=C1N 22995862 FKCDULJMOFQRKG-ZCFIWIBFSA-N 210.668 1.463 0 40 BDAB in-vitro CCOCCOc1ccc(C=O)cc1OC 9237611 NFYBDXUCVZDQFD-UHFFFAOYSA-N 224.256 1.923 0 40 BDAB Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1 42193178 PVAXIWJHFXKEQQ-SNVBAGLBSA-N 241.312 1.222 0 40 BDAB in-vitro COCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 42851743 CAIZCRKPCYIXKH-SFYZADRCSA-N 239.237 1.870 0 40 BDAB C[C@]1(CN)CCN(Cc2ccccc2)C1 34255582 HHSQLKWLJFVEAT-CYBMUJFWSA-N 204.317 1.857 0 40 BDAB in-vitro O=C1c2cnoc2C[C@@H]2c3ccccc3CCN12 1391610 USAJHCJPMXSPIU-GFCCVEGCSA-N 240.262 1.970 0 40 BDAB COc1ccc(CN(C)C(C)=O)cc1F 56825985 DTGCXZPJASDDFX-UHFFFAOYSA-N 211.236 1.813 0 40 BDAB Cc1nc2cnc(Cl)cn2c1C(=O)O 108326239 HWKCIWQHWIFCIG-UHFFFAOYSA-N 211.608 1.389 0 40 BDAB CCCNC(=O)C[S@](=O)Cc1ccccc1 58168080 UGFMOIOVBGHJAG-INIZCTEOSA-N 239.340 1.462 0 40 BDAB c1ccc(-c2noc([C@H]3CCNC3)n2)nc1 62119517 IPQPWFMHDZQARY-QMMMGPOBSA-N 216.244 1.209 0 40 BDAB CNC(=O)c1ccccc1NCc1nc(C)no1 36398472 PDPKEXVGIXMUEM-UHFFFAOYSA-N 246.270 1.350 0 40 BDAB O=C(O)c1cnc(OCC(F)(F)F)cn1 70582530 CENCSYPHQKYCJZ-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB CN1CCC2(CC1)C[C@H](N)c1ccccc1O2 3426746 FSDMQOWLLXKURF-LBPRGKRZSA-N 232.327 1.933 0 40 BDAB O=C(O)c1cn[nH]c1OCc1ccccc1 26188554 QYIXAABLKMWCGZ-UHFFFAOYSA-N 218.212 1.687 0 40 BDAB CNC(=O)NCc1nc(Cc2ccccc2)no1 49301427 RQLHMUFYUMRSDK-UHFFFAOYSA-N 246.270 1.089 0 40 BDAB O[C@@H](CN1CCCSCC1)C(F)(F)F 82680171 IELZLOBHRAGYBB-ZETCQYMHSA-N 229.267 1.349 0 40 BDAB CCOCC(=O)Nc1nnc(C(C)C)s1 4454879 SQIVVFWVIVQRIT-UHFFFAOYSA-N 229.305 1.637 0 40 BDAB CCN1C(=O)N/C(=C/c2cccc(OC)c2)C1=O 409236943 HCJMNIYFMMBUNF-DHZHZOJOSA-N 246.266 1.608 0 40 BDAB CC(C)(C)[C@H](NC(=O)C1CC=CC1)C(=O)O 82865962 NDNGILAHKUDFSW-SECBINFHSA-N 225.288 1.568 0 40 BDAB COc1ccc(C(C)=O)cc1CC(=O)NC(C)C 7038728 SXOQBOKGVIVHMY-UHFFFAOYSA-N 249.310 1.965 0 40 BDAB C[C@H](Sc1cc(F)ccc1F)C(N)=O 7755126 OSWHTCUCFWIBPY-YFKPBYRVSA-N 217.240 1.931 0 40 BDAB CCCCNC(=O)Cn1c(=O)oc2ccccc21 7737703 KELQILUQBHZYRW-UHFFFAOYSA-N 248.282 1.511 0 40 BDAB CCN(CC)CCN[C@@H](C)c1nccn1C 70007285 RRBATYMWHDVFTG-NSHDSACASA-N 224.352 1.413 0 40 BDAB O=C(O)CSc1nnc(C2CC2)n1C1CC1 9337482 CPTDFNTZPGIGAD-UHFFFAOYSA-N 239.300 1.667 0 40 BDAB CCOCCN[C@H](C)[C@@H](C)n1cc(C)cn1 71882258 LKXRYABZBJMOCI-VXGBXAGGSA-N 225.336 1.767 0 40 BDAB CN(Cc1cccnc1)[C@@H]1CN[C@@H]2CCCO[C@@H]21 306134187 NFJHUXVKXSSOMX-MCIONIFRSA-N 247.342 1.033 0 40 BDAB O=C(O)C[C@H]1COCCN1Cc1ccccc1 66354680 XNBTWOQXDZJDDR-LBPRGKRZSA-N 235.283 1.362 0 40 BDAB CC[C@@H](C)NC(=O)CC1CCN(C)CC1 74920890 FXBBJHFNEUBACG-SNVBAGLBSA-N 212.337 1.633 0 40 BDAB O=C(CNC(=O)c1ccco1)Nc1ccncc1 24770949 BUULNPKQXKWUFY-UHFFFAOYSA-N 245.238 1.043 0 40 BDAB CC(C)CNC(=O)c1ccc(C=O)cc1 66590803 DBGCMEWRHKBJQQ-UHFFFAOYSA-N 205.257 1.885 0 40 BDAB CC(C)OC(=O)c1cccnc1C(=O)O 72233329 LBTZSZYCUZYPEN-UHFFFAOYSA-N 209.201 1.345 0 40 BDAB CCN(CC)CCNC[C@H]1CCCOC1 38045935 RPEIOYHLXUHADF-GFCCVEGCSA-N 214.353 1.344 0 40 BDAB O=C(O)c1cccc(-c2ccccn2)n1 35653976 ZQTILGDVDYWICD-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CCC[C@@H]1CNC2 71373375 IOJANHDPMBVRLJ-BXKDBHETSA-N 226.320 1.653 0 40 BDAB CC[C@@H](N)c1ccc(N2CCNCC2)nc1C 72224629 RNXWVOVYMGXBOW-GFCCVEGCSA-N 234.347 1.209 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1coc2ccccc12 70391937 OQZHAZIYCOTUPQ-SNVBAGLBSA-N 244.294 1.915 0 40 BDAB Cc1cc(F)ccc1NC(=O)c1cn[nH]n1 48889424 CMGDBHQNJNWQBI-UHFFFAOYSA-N 220.207 1.505 0 40 BDAB CCc1ccc(CC(=O)N2CC[C@H](O)C2)cc1 85382123 VDAONDACYRWTFC-ZDUSSCGKSA-N 233.311 1.385 0 40 BDAB Cc1nccc(-c2ccc(C(=O)O)o2)n1 85392482 ORKFJNYLESWZLY-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(N)c2)C1 45953477 MNEAJAFUJPWNGV-SECBINFHSA-N 248.282 1.103 0 40 BDAB CC[C@H]1COCCN1C(=O)C1=CCCC1 89949307 FPOZXVMQAVKSAG-NSHDSACASA-N 209.289 1.734 0 40 BDAB Cc1cnc(C)c(N(C)CCN2CCCC2=O)n1 195563833 HNUJYUHFOQBBCO-UHFFFAOYSA-N 248.330 1.152 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40 BDAB C[C@H](C(=O)O)n1c(=O)oc2c(Cl)cccc21 13609445 RTQHJUNSGKEWIO-RXMQYKEDSA-N 241.630 1.894 0 40 BDAB O=C(O)C[C@@H](NO)c1ccc(Cl)cc1 17013600 KMDLBFFVJLDBCZ-MRVPVSSYSA-N 215.636 1.835 0 40 BDAB C=CC(=O)Nc1ccc2c(c1)OCCCO2 36334203 KAPGWKWCVUQGMQ-UHFFFAOYSA-N 219.240 1.972 0 40 BDAB Cc1ccoc1C(=O)N[C@H](C)[C@H]1CCCO1 27885139 PQLVSMUDSHPINF-NXEZZACHSA-N 223.272 1.885 0 40 BDAB OCCN[C@@H]1CCCN(Cc2ccccc2)C1 36904567 LFAKEOCEKASBCZ-CQSZACIVSA-N 234.343 1.233 0 40 BDAB COC(=O)c1cc(-c2ccc(O)cc2F)on1 260550189 XYJYHVHJDNKWAF-UHFFFAOYSA-N 237.186 1.973 0 40 BDAB CCCC[C@@H](N)C(=O)N1CCOC2(CCC2)C1 195554946 DGNYFNLUSZNKDT-LLVKDONJSA-N 240.347 1.285 0 40 BDAB Cc1ccc(S(=O)(=O)CCCC(=O)O)cc1 20223568 SWJQZEFAJVWWEI-UHFFFAOYSA-N 242.296 1.634 0 40 BDAB CN1CCN(c2ccc(C(F)(F)F)nn2)CC1 40448198 ROPJHCZQCGKJAV-UHFFFAOYSA-N 246.236 1.247 0 40 BDAB Cc1ccc2cc(C=O)c(=O)[nH]c2c1C 287821 OPTMTTQSLOPABA-UHFFFAOYSA-N 201.225 1.957 0 40 BDAB CC(C)CON1C(=O)c2ccccc2C1=O 11917710 PJFKSMMGKGPCID-UHFFFAOYSA-N 219.240 1.870 0 40 BDAB c1ccc(-c2noc(N3CCOCC3)n2)cc1 21629722 OARVZNLWVOILAV-UHFFFAOYSA-N 231.255 1.573 0 40 BDAB O=Cc1ccc2cccc(C(=O)O)c2n1 1526632 RVFOCDWNBXMHPM-UHFFFAOYSA-N 201.181 1.746 0 40 BDAB CCCNC(=S)NN1[C@@H]2CS[C@H]1CS2 1560742 BFUQGKQXNGVSKC-BQBZGAKWSA-N 249.430 1.223 0 40 BDAB CCCCCCn1ncc2c(N)ncnc21 1562360 XCZQZSSBCJSMAV-UHFFFAOYSA-N 219.292 1.989 0 40 BDAB CCC(Nc1nncs1)Nc1nncs1 1609213 LIEMALDWPAHWKK-UHFFFAOYSA-N 242.333 1.650 0 40 BDAB COc1ccc2c(C3(O)CCNCC3)c[nH]c2c1 1618607 QNDSCDZSZHZARY-UHFFFAOYSA-N 246.310 1.748 0 40 BDAB OC1CCN(CCc2ccccc2F)CC1 41242534 TYQLPMXQRSLOAN-UHFFFAOYSA-N 223.291 1.825 0 40 BDAB COc1ccc(NC(=O)[C@]2(C)CCCN2)cc1 79543445 DLMCYMLRKBIBRZ-ZDUSSCGKSA-N 234.299 1.776 0 40 BDAB CCc1cc2c(-n3cnnc3)ncnc2s1 32908986 QJIMUZFAKAZIKM-UHFFFAOYSA-N 231.284 1.834 0 40 BDAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C=N1 3594113 KUZOTNQBTCVCFA-NSHDSACASA-N 228.251 1.685 0 40 BDAB COc1ccc([C@H](N)C(=O)O)c(C)c1C 3676840 MFFTXRFZUSPIIQ-JTQLQIEISA-N 209.245 1.396 0 40 BDAB C/C=C\CC1(CCC)C(=O)NC(=S)NC1=O 4769346 DASWMKWTPHZQNX-HYXAFXHYSA-N 240.328 1.270 0 40 BDAB CCOc1cc(C(N)=O)ccc1OC(F)F 2796688 LDVWGCGHDZPHMC-UHFFFAOYSA-N 231.198 1.786 0 40 BDAB CC(=O)N/C=C1\C(=O)Nc2ccccc21 104256961 QNNKXUWFBZVNRD-TWGQIWQCSA-N 202.213 1.116 0 40 BDAB Cc1cccc(C(=O)N[C@@H](C)CC(=O)O)c1 37412170 BRISBAGGLIBULI-VIFPVBQESA-N 221.256 1.588 0 40 BDAB Cc1c([C@@H](C)NC(=O)CC(F)(F)F)cnn1C 42497273 AQMCNZYYQZQSEI-ZCFIWIBFSA-N 249.236 1.858 0 40 BDAB Cc1ccc2c(c1)[C@H](N)CCS2(=O)=O 20437191 CWXNWXDUTHQXFJ-SECBINFHSA-N 211.286 1.172 0 40 BDAB Cc1nc(CN[C@H]2CC(C)(C)OC2(C)C)no1 97103305 USKJNGBLZFGEEH-VIFPVBQESA-N 239.319 1.814 0 40 BDAB CN(C)CCOCCNCC(C)(C)C 97101487 TWOJPSNXCLKSPZ-UHFFFAOYSA-N 202.342 1.200 0 40 BDAB Cc1ccc(C(=O)N(CC(=O)O)C2CC2)n1C 37588573 RPTJBPWAYJEKPI-UHFFFAOYSA-N 236.271 1.023 0 40 BDAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)O 12504653 PTBNDKSHTBGKBT-YFHOEESVSA-N 230.227 1.064 0 40 BDAB in-vitro COC(=O)[C@@]12CC3C[C@@H](C1)[C@H](N)[C@H](C3)C2 100032999 IXBLQWDWMIYKKE-BZBXYFLVSA-N 209.289 1.313 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](C(Cl)(Cl)Cl)O1 1593202 GOVVZEAQWXZNCC-FONMRSAGSA-N 247.461 1.373 0 40 BDAB CCOC(=O)CNC(=O)C1CCCCC1 1594311 YFYAMUVKQYMPSM-UHFFFAOYSA-N 213.277 1.246 0 40 BDAB O=C(NCCCO)c1cccc(C(F)(F)F)c1 28210816 KJLFYVLYGIHHIP-UHFFFAOYSA-N 247.216 1.818 0 40 BDAB CC(C)NC(=O)COC(=O)Cc1cccs1 72330852 JRCFGDYCMOASFI-UHFFFAOYSA-N 241.312 1.358 0 40 BDAB CC(=O)Cn1nc(-c2cccs2)oc1=O 58017547 ZTCIAJFQQGXMNU-UHFFFAOYSA-N 224.241 1.154 0 40 BDAB COC(=N)CCOC(=O)c1ccccc1 104031764 RBAUBAQRWMWLQD-UHFFFAOYSA-N 207.229 1.857 0 40 BDAB O=c1ccc(-c2ccc(F)cc2F)n[nH]1 26420416 BAQAZKYBFRTHLA-UHFFFAOYSA-N 208.167 1.715 0 40 BDAB CCONC(=O)c1cc(C)nc2c1c(C)nn2C 58394167 AHJHTQGAKJGNAO-UHFFFAOYSA-N 248.286 1.266 0 40 BDAB O=C(c1cc(F)cc(F)c1)N1CCOCC1 28210529 UPUQNCYOIJVXRL-UHFFFAOYSA-N 227.210 1.437 0 40 BDAB Cc1cc(=O)[nH]c(SCc2cccnc2)n1 11535635 PYIUHXFBLVGDBW-UHFFFAOYSA-N 233.296 1.766 0 40 BDAB Cc1c(C(=O)O)nnn1-c1cc(F)cc(F)c1 36895317 LDXOWFGDANGULC-UHFFFAOYSA-N 239.181 1.552 0 40 BDAB in-vitro CC(C)c1cnnn1-c1cccc(N)c1 62429978 HSXNAGOLRWYMAB-UHFFFAOYSA-N 202.261 1.973 0 40 BDAB C[C@@H](NC(=O)c1nccnc1N)c1ccco1 12816420 BLEOBRZIUFXHOS-SSDOTTSWSA-N 232.243 1.143 0 40 BDAB CONC(=O)c1cc(OC)c(C)c(OC)c1 12890424 CZIQUKMHOHFZDG-UHFFFAOYSA-N 225.244 1.303 0 40 BDAB COC(=O)NCC(=O)NC1CCCCCC1 48910059 QIITYGPEFPMJIV-UHFFFAOYSA-N 228.292 1.181 0 40 BDAB CO[C@H](CNC1CSC1)C(C)(C)C 308313011 TXWWXLYLEAMRHX-SECBINFHSA-N 203.351 1.753 0 40 BDAB O=C(O)[C@H]1CCCN(CCc2ccncc2)C1 4245536 ANMPJQJKJXDYBT-LBPRGKRZSA-N 234.299 1.421 0 40 BDAB CCOc1cc(N2CCOCC2)ccc1C=O 4245473 DOQOWOPCNUBPKI-UHFFFAOYSA-N 235.283 1.734 0 40 BDAB COc1cc(C=O)ccc1OCCCN(C)C 8731589 NEDZYWJEDVJORG-UHFFFAOYSA-N 237.299 1.838 0 40 BDAB COc1cccc2c1cc(C(=O)O)n2C 4384206 IYZATCSNWKJWIC-UHFFFAOYSA-N 205.213 1.885 0 40 BDAB COCCOc1ccc(C=O)cc1OC 4511165 NOPUZJCDDPDODF-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB in-vitro OCCn1ccnc1-c1ccccc1F 82736767 UKUZUEWRWWALQZ-UHFFFAOYSA-N 206.220 1.682 0 40 BDAB OCCN1CCC(c2ccccn2)CC1 72381314 SYYHLELVJFAOGE-UHFFFAOYSA-N 206.289 1.253 0 40 BDAB CCN(CC)C(=S)S[C@H]1CCOC1=O 5715102 QRNKTZOIYLXHRS-ZETCQYMHSA-N 233.358 1.662 0 40 BDAB Nc1nnc(S[C@H]2CCCCC2=O)s1 7536018 KELASVVPVUWYIV-LURJTMIESA-N 229.330 1.724 0 40 BDAB Cn1cc2c(n1)c(=O)nc1n2Cc2ccccc2-1 16972187 OGCCIPVHCWDUSJ-UHFFFAOYSA-N 238.250 1.159 0 40 BDAB C/C=C/C=C/C(=O)Nc1ccc(C(N)=O)cc1 8316394 GIYRLBVLRLUBSY-MQQKCMAXSA-N 230.267 1.856 0 40 BDAB COc1ccc([C@H](N)CN2CCOCC2)cc1 19821432 GFESURDLZNMRDN-CYBMUJFWSA-N 236.315 1.027 0 40 BDAB in-vitro CCN1CCC[C@H]1CNCc1ccncc1 95223303 DGPJTESPWRLSFV-ZDUSSCGKSA-N 219.332 1.656 0 40 BDAB in-vitro CCc1cc(Nc2cnn(C)c2)nc(C)n1 84082010 JUOWIFOFMIXGKI-UHFFFAOYSA-N 217.276 1.825 0 40 BDAB CCC[C@H](C)CC(=O)NCc1nccc(N)n1 95972029 DSQGXSFBSHBQSB-VIFPVBQESA-N 236.319 1.501 0 40 BDAB C[C@@H](O)CCN(C)C(=O)NCCC(C)(C)C 95971234 VTGFGMAYEXGQRB-SNVBAGLBSA-N 230.352 1.835 0 40 BDAB Cc1nc(NC(=O)NCC[C@H](C)O)sc1C 89562659 FXTPEDCWNRLUNX-LURJTMIESA-N 243.332 1.652 0 40 BDAB CC(C)N(CCN1CCOCC1)C[C@H]1C[C@H]1C 89922120 GLDLHQSNFMELBQ-ZIAGYGMSSA-N 240.391 1.685 0 40 BDAB Cc1oc(C)c(C(=O)NCCCC(N)=O)c1C 43110980 FTCBXSVCTUCIQS-UHFFFAOYSA-N 238.287 1.200 0 40 BDAB NC(=O)CCn1ccc2ccc(C(=O)O)cc21 36040135 CLRATGBBLONTLE-UHFFFAOYSA-N 232.239 1.215 0 40 BDAB COC(=O)N[C@H]1Cc2ccc(N)cc2C1 38235553 OKQRQQGVLMVAKQ-JTQLQIEISA-N 206.245 1.092 0 40 BDAB Clc1cccc(C[C@@H]2CNCCO2)c1 38212786 FJHLPCIWNNMKKX-LLVKDONJSA-N 211.692 1.871 0 40 BDAB CN(C)C(=O)Cc1cnn(-c2ccccc2)c1 32904179 FTMPJUBSLRKCGX-UHFFFAOYSA-N 229.283 1.503 0 40 BDAB CNC(=S)Nc1cc(C)c(O)c(C(=O)O)c1 216928243 HSAVTMNAPRDABS-UHFFFAOYSA-N 240.284 1.315 0 40 BDAB COC(=O)c1ccc(-c2ccnn2C)cc1 34482057 PYEWEFGLTSTRFG-UHFFFAOYSA-N 216.240 1.874 0 40 BDAB c1cc(OCc2ccon2)cc(-n2cncn2)c1 72920838 ZXRGINUGOWRMTA-UHFFFAOYSA-N 242.238 1.834 0 40 BDAB C[C@@H](c1ccccn1)N(CC(=O)O)C1CC1 79421870 WHQKEVNWAATZMO-VIFPVBQESA-N 220.272 1.692 0 40 BDAB CC(C)(Nc1ccccc1)[C@@H](CN)CO 72210374 JFCNGEAJUFXKRD-JTQLQIEISA-N 208.305 1.444 0 40 BDAB NS(=O)(=O)c1sccc1Br 48440903 RRCNZYMFYRZBMH-UHFFFAOYSA-N 242.119 1.158 0 40 BDAB O=C(O)c1[nH]nnc1Nc1ccc(Cl)cc1 44787407 JNBZILDQNGNOBY-UHFFFAOYSA-N 238.634 1.900 0 40 BDAB CC1CC(CN)([C@H](O)c2ccncc2)C1 85396210 BYUCMRXYCBODKW-CKBZRRDASA-N 206.289 1.490 0 40 BDAB OCC1(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)CCOCC1 85325041 MCHHVLUDGJROQR-AGIUHOORSA-N 237.343 1.330 0 40 BDAB COC(=O)[C@H](CCCF)NC(=O)OC(C)(C)C 199820107 ZXGZWEVPHSMUGQ-QMMMGPOBSA-N 249.282 1.802 0 40 BDAB CSCC[C@H](N)C(=O)N1CCC[C@@H](C)C1 40457855 SBQDBDHESJQRNU-ZJUUUORDSA-N 230.377 1.325 0 40 BDAB O=C1C[C@@H](c2ccccc2Cl)C(=O)N1 41219017 KOCVBWMJODDTDF-ZETCQYMHSA-N 209.632 1.470 0 40 BDAB CCOCC(=O)N1CCN(C)Cc2ccccc21 89986631 WCIJJQGBDMHGKL-UHFFFAOYSA-N 248.326 1.502 0 40 BDAB Cc1noc(C)c1CC(=O)N1CCSCC1 40542188 KCWJGGRIOIGLNU-UHFFFAOYSA-N 240.328 1.409 0 40 BDAB Cc1ccc([C@@H](N)c2nc(C)n(C)n2)cc1 95534207 IVPTWYKUTUJRCF-LLVKDONJSA-N 216.288 1.480 0 40 BDAB O=C1NC2(CCNCC2)C[C@@H]1c1ccccc1 96261128 BWRNAQWQNXPJEF-GFCCVEGCSA-N 230.311 1.412 0 40 BDAB c1c(N2CCCNCC2)n[nH]c1C1CC1 96517175 JDKDSAJSAACZBP-UHFFFAOYSA-N 206.293 1.087 0 40 BDAB N[C@H]1CCN(Cc2cc(=O)oc3ccccc23)C1 96517063 RWPUKZFWDZZHCU-NSHDSACASA-N 244.294 1.326 0 40 BDAB O=C(NCC1CC1)[C@H]1CCC2(CCNCC2)C1 96227852 XSHGYKXXLANFGW-LBPRGKRZSA-N 236.359 1.683 0 40 BDAB c1cncc(N[C@H]2CO[C@]3(CCCNC3)C2)c1 96222815 UABSRGDCVKHCIB-CHWSQXEVSA-N 233.315 1.405 0 40 BDAB NC[C@H]1CCCCN1Cc1n[nH]c2c1CCCC2 96523572 UYYMKOQPOXCKJZ-LLVKDONJSA-N 248.374 1.602 0 40 BDAB CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(C)C 248039665 KKJGJJMQSBMVSG-GHMZBOCLSA-N 228.336 1.266 0 40 BDAB Cc1cnn(C)c1CNCc1ccnn1C(C)C 256049642 ATBUZZHAMWBYPM-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB O=P(O)(O)c1cc(Cl)ccc1Cl 55104315 GLGUILFNGGVEDO-UHFFFAOYSA-N 226.983 1.796 0 40 BDAB COc1ncc(NC(=O)C(C)C)c(N(C)C)n1 96121366 YUGAURHUHMGSLH-UHFFFAOYSA-N 238.291 1.146 0 40 BDAB Cc1[nH]ncc1CCCNCc1cscn1 48556815 XIOSAPOZDIJZFX-UHFFFAOYSA-N 236.344 1.897 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2cccc(F)c2F)C1 62133466 QFIXYWBHICCVSX-SECBINFHSA-N 241.237 1.871 0 40 BDAB CCC(C)(C)NC(=O)NCCCCOC 89942017 JQEZFBVGXMXULK-UHFFFAOYSA-N 216.325 1.901 0 40 BDAB COc1cc(OCCF)ccc1CO 1776010719 GKNPQNCIBLCGJJ-UHFFFAOYSA-N 200.209 1.536 0 40 BDAB O=C(O)[C@H]1NCc2cc(Br)ccc21 238634202 NXWYKSLJGULLOK-QMMMGPOBSA-N 242.072 1.678 0 40 BDAB c1cc(-c2n[nH]c([C@H]3CCCNC3)n2)ccn1 12114035 KPQZYPQCVHROHD-JTQLQIEISA-N 229.287 1.334 0 40 BDAB O=C(O)c1ccc(CSCCO)cc1 35161077 GWKTWBGFHQPLSN-UHFFFAOYSA-N 212.270 1.610 0 40 BDAB Cc1ncc([C@](C)(O)c2ccccc2)n1C 5504217 WIDOCNQZJWHXAL-CYBMUJFWSA-N 216.284 1.984 0 40 BDAB Cc1nc2nc(C(F)(F)F)[nH]c2nc1C 13281720 OXLBNLDNPRGLHZ-UHFFFAOYSA-N 216.166 1.989 0 40 BDAB NC[C@H](O)c1cccc(Cl)c1Cl 13858478 VLSXVFMMYPAJSR-ZETCQYMHSA-N 206.072 1.986 0 40 BDAB COc1ccc(C(=O)NCCCO)cc1C 14291997 CVEHJLZFGXKYBY-UHFFFAOYSA-N 223.272 1.116 0 40 BDAB O=C1Nc2ccc(-c3cncnc3)cc2C1=O 16948205 XVWYTLFARYQPIS-UHFFFAOYSA-N 225.207 1.278 0 40 BDAB O=C1CC[C@H]2CN(Cc3ccccc3)C[C@@H]2N1 19371703 GJKKQZRBXZTOFB-STQMWFEESA-N 230.311 1.397 0 40 BDAB Cn1nc(OCc2ccccc2)cc1C(=O)O 200450917 ICAADGVHEIEFHW-UHFFFAOYSA-N 232.239 1.697 0 40 BDAB CN1CCN(Cc2ccccc2C(N)=S)CC1 19470130 FGHLVPFOZDLDBB-UHFFFAOYSA-N 249.383 1.068 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(OC)cc1O 19838198 ZZGHONWSTDKMAS-QMMMGPOBSA-N 239.271 1.166 0 40 BDAB Cc1ccc(C(=O)N2CCSCC2)cc1N 20256775 XZHKQSSQNCYQRL-UHFFFAOYSA-N 236.340 1.766 0 40 BDAB in-vitro COC[C@@H](C)NCc1ccc(NC(C)=O)cc1 19904428 LMSCOAJNKRDPDJ-SNVBAGLBSA-N 236.315 1.770 0 40 BDAB CCC[C@H](C)C(=O)N[C@@H](C(=O)O)C(C)C 20249930 HHNRWCVGXHEGNF-DTWKUNHWSA-N 215.293 1.648 0 40 BDAB CN[C@@H]1CN(C(=O)OC(C)(C)C)CC12CC2 953032341 RAUSWDYZJRCTJR-SECBINFHSA-N 226.320 1.605 0 40 BDAB Cc1cc(NC(=O)Nc2cc(C)nn2C)n(C)n1 38342243 YKPQIDOCNCFFFW-UHFFFAOYSA-N 248.290 1.414 0 40 BDAB in-vitro O=C(C1CCC1)N1CCN(C2CCCC2)CC1 32787928 VTZHAIQLUMEJNS-UHFFFAOYSA-N 236.359 1.873 0 40 BDAB CCCC(O)(CCC)C(=O)NN1CCCCC1 129613 JNXBFOZDIGWGRS-UHFFFAOYSA-N 242.363 1.835 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CO 100779837 MDVYIGJINBYKOM-XQHKEYJVSA-N 230.348 1.817 0 40 BDAB endogenous,in-man Cc1ccccc1C(=O)N1CCC(N)CC1 20267657 NKEYEJANHKZGMD-UHFFFAOYSA-N 218.300 1.558 0 40 BDAB Cc1cc(C)n(CC(=O)N2CCSCC2)n1 40542149 PYLVIUZWXWGWAN-UHFFFAOYSA-N 239.344 1.075 0 40 BDAB CSc1nnc(NC(=O)C2CC2)s1 364050 RSJUSAZACLUQSY-UHFFFAOYSA-N 215.303 1.609 0 40 BDAB CCOC(=O)c1cn(Cc2ccccc2)nn1 384277 CATUHLOREXQBLO-UHFFFAOYSA-N 231.255 1.503 0 40 BDAB CC(=O)Nc1ccc(C(N)=O)cc1Cl 28500 SNDJGTBXSLJYDM-UHFFFAOYSA-N 212.636 1.397 0 40 BDAB CN(C)c1c(N)c(=O)oc2ccccc12 247548 RMILQQGLPHOCSS-UHFFFAOYSA-N 204.229 1.441 0 40 BDAB CN/C=C1\N=C(c2ccccc2)OC1=O 8686012 FTSXGEQPHRCYSN-CLFYSBASSA-N 202.213 1.051 0 40 BDAB CCNCC(=O)Nc1cccc(Cl)c1 1672727 IVIFKUABYBYWCX-UHFFFAOYSA-N 212.680 1.888 0 40 BDAB Cc1cc(C(=O)O)nn1C1CCOCC1 79387404 ZDMNYXSRCCBRHA-UHFFFAOYSA-N 210.233 1.241 0 40 BDAB in-vitro Cc1cnc(C(=O)NC2CCCC2)cn1 33028075 XKJPTBCHYLJTRR-UHFFFAOYSA-N 205.261 1.457 0 40 BDAB COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@]1(C)C(=O)OC 4087825 YVVIKPJBPDEBTR-FNOROQBZSA-N 226.272 1.385 0 40 BDAB CCCNC[C@@H](O)Cc1ccc(OCC)cc1 6380465 HLJJIHKXUZIEOH-ZDUSSCGKSA-N 237.343 1.988 0 40 BDAB O=C(O)CNC(=S)SCc1ccccc1 6575149 DKIJKONRLAWKDS-UHFFFAOYSA-N 241.337 1.879 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H](C(=O)O)C2)n1 22217300 PJGJFHHPYYCMCU-SNVBAGLBSA-N 248.282 1.327 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccccc2)[C@H]1CN 70534475 BKXMYRRMVPQVMI-AAEUAGOBSA-N 232.327 1.886 0 40 BDAB C[C@H](N)c1nnc2ccc(-c3ccccc3)nn12 58021709 YIKFMXWZRKRBSC-VIFPVBQESA-N 239.282 1.811 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc(Cl)o1 23141180 NGRXQNGDTQZRRT-UHFFFAOYSA-N 212.596 1.303 0 40 BDAB C[C@H]1CNCCN1CCOc1ccccc1F 54372969 VTBJEXZMBUWNCI-NSHDSACASA-N 238.306 1.498 0 40 BDAB CN(CC1CCOCC1)c1cc(Cl)ncn1 42783522 HCEZMHMJCORFKK-UHFFFAOYSA-N 241.722 1.993 0 40 BDAB CCOC(=O)C(F)(F)c1cncnc1 52886671 WFCJHPBGWOCBDK-UHFFFAOYSA-N 202.160 1.132 0 40 BDAB CC(C)(C)c1cc(N)c(O)c(C(=O)O)c1 57339077 DFCTXZVEVYIQTI-UHFFFAOYSA-N 209.245 1.970 0 40 BDAB O=C(NC1C[C@H]2CC[C@H](C1)N2)c1ccccc1 100428159 QANAUZDHCPNRQE-VXGBXAGGSA-N 230.311 1.699 0 40 BDAB CC(=O)Nc1nc2c(s1)CCC[C@H]2C(=O)O 43830569 WUCUXHMWENQAFO-ZCFIWIBFSA-N 240.284 1.606 0 40 BDAB CN[C@H]1CCCN(Cc2ccc(Cl)nc2)C1 53203316 XQAPNXODRNBAJZ-NSHDSACASA-N 239.750 1.919 0 40 BDAB COc1cccc(NC(=O)c2ccncc2N)c1 22073259 NFSLZNDPBQQGLK-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB Fc1ccc(-c2noc([C@@H]3CCNC3)n2)cc1 62119650 JBVCXJIUYHCGHH-SECBINFHSA-N 233.246 1.953 0 40 BDAB O=C(CNC1CC1)N1CCCc2ccccc21 3310816 VNICXBQFKGAZGM-UHFFFAOYSA-N 230.311 1.718 0 40 BDAB CC(=O)c1ccc(NC(=O)[C@H](C)N(C)C)cc1 3347288 KTBRQROMXWDLCN-VIFPVBQESA-N 234.299 1.778 0 40 BDAB Cc1cc2c(o1)CN1C(=O)CC[C@@H]1C2=O 62702353 HAWGRXISAIYQMQ-MRVPVSSYSA-N 205.213 1.275 0 40 BDAB CCC[C@H](N)C(=O)N(C)Cc1ccco1 36873270 ZULDIRWTCUHTJW-JTQLQIEISA-N 210.277 1.365 0 40 BDAB CCCn1cc(Br)c(N)n1 2537953 ODULXDXOQZQPMW-UHFFFAOYSA-N 204.071 1.638 0 40 BDAB CCNC1CCN(c2ccncc2)CC1 36960309 SZIYLERKSNSGON-UHFFFAOYSA-N 205.305 1.660 0 40 BDAB CC1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1 13005813 OABKDXMTFQVNGM-UHFFFAOYSA-N 234.299 1.683 0 40 BDAB COc1ccccc1OCCNC1=NCCC1 4211265 QGRILUPITYMMQK-UHFFFAOYSA-N 234.299 1.856 0 40 BDAB NC(=O)CSc1ccc2c(c1)OCCCO2 6436884 OKHDZJCUZORTSO-UHFFFAOYSA-N 239.296 1.425 0 40 BDAB O=C1CCC(=O)N1c1nc2ccccc2[nH]1 5454304 NPTILPVNTIHJDW-UHFFFAOYSA-N 215.212 1.216 0 40 BDAB CN(Cc1cccc(O)c1)C(=O)c1cc[nH]n1 80392449 FKVACDVARRVCNZ-UHFFFAOYSA-N 231.255 1.388 0 40 BDAB COc1ccccc1N1C[C@@H](CN)CC1=O 19669553 BHGOHKXVSYJWFM-SECBINFHSA-N 220.272 1.007 0 40 BDAB CCc1nnc(CN[C@H](C)Cc2ccco2)o1 69445460 CMONMSPRTFPTAX-SECBINFHSA-N 235.287 1.946 0 40 BDAB CS(=O)(=O)N(Cc1ccccn1)C1CC1 69445140 PGVWGDJYQBFTDM-UHFFFAOYSA-N 226.301 1.006 0 40 BDAB Cc1ccncc1C(=O)N[C@H](C(=O)O)C(C)C 82245212 SQLMJBKQRMAOPQ-JTQLQIEISA-N 236.271 1.229 0 40 BDAB CCc1cccc2c1N(C(=O)CNC)CC2 83889711 GEWJCFQYCITBKB-UHFFFAOYSA-N 218.300 1.358 0 40 BDAB Cc1ccc(CNc2ncnn2C)nc1 97094827 PQKBFYQWIPIRGX-UHFFFAOYSA-N 203.249 1.131 0 40 BDAB Cc1cc(N[C@H](C)[C@@H](C)n2cccn2)nc(N)n1 72269686 OPBZFKHXXORSRH-NXEZZACHSA-N 246.318 1.625 0 40 BDAB CC(C)OC(=O)/C=C/I 115885403 NHOLWHQNCDTEHC-ONEGZZNKSA-N 240.040 1.887 0 40 BDAB C[C@H](CO)CSCC(=O)Nc1ccncc1 85252130 BRZZIBOUJHIROM-SECBINFHSA-N 240.328 1.382 0 40 BDAB CCO[C@H](C)C(=O)N[C@H](CC)c1ncc[nH]1 95945622 KARUGCHZUKHTRZ-RKDXNWHRSA-N 225.292 1.402 0 40 BDAB COc1cc(CNCc2cnn(C)c2)ccc1O 20352608 PMZLOVCVTSRSPH-UHFFFAOYSA-N 247.298 1.424 0 40 BDAB CC(C)[C@](C)(O)CNC(=O)Nc1cccnc1 75137514 HJOGRCVEGWOKDO-GFCCVEGCSA-N 237.303 1.610 0 40 BDAB O=C(O)[C@H]1CCCC(=O)N1Cc1ccccc1 113490592 MQGDIMKFAHSDQP-LLVKDONJSA-N 233.267 1.652 0 40 BDAB CC[C@H](C)CC[C@H](O)[C@H]1C[C@H](CO)OC1=O 28539352 KWEIJKWXQKCOKC-ZDCRXTMVSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro Cn1nccc1CNCc1cccc(F)c1F 20349273 IGQISLBBYBAKAL-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB CCn1nc(N)cc1C(=O)Nc1ccc(C)cc1 408716080 IRECZFOQBLMCLY-UHFFFAOYSA-N 244.298 2.046 0 40 BDAB c1cc([C@H]2CCCNC2)n2ccnc2n1 72187512 IVQGBDOZSAGCIM-VIFPVBQESA-N 202.261 1.196 0 40 BDAB CC(=O)[C@]1(C)Cc2ccccc2C(=O)O1 3847774 IINYZTCAHWRWNY-LBPRGKRZSA-N 204.225 1.747 0 40 BDAB biogenic Cc1nccn1Cc1ccc(C(=O)N(C)C)cc1 38832653 QMAIIZJXRZDNNM-UHFFFAOYSA-N 243.310 1.942 0 40 BDAB O=C(N1C[C@H]2CC[C@H]1[C@H]1CNC[C@@H]21)C(F)(F)F 536949451 SHJBFLHVIKVCEM-XGEHTFHBSA-N 248.248 1.005 0 40 BDAB COc1cccnc1C1(CN)CCOCC1 75090132 UBMCHDBVPRUYTI-UHFFFAOYSA-N 222.288 1.097 0 40 BDAB COC(=O)CCNc1nc2ccccc2o1 37998398 DAJLYVDAFQOOOP-UHFFFAOYSA-N 220.228 1.803 0 40 BDAB in-vitro O=C(O)[C@@H]1OCCO[C@H]1c1ccccc1F 217698675 HQCIWBQBEOVPLB-VHSXEESVSA-N 226.203 1.367 0 40 BDAB COC(=O)c1ccc2nc(C(C)(C)C)cn2n1 34117542 NGUAGTHJDXWWCO-UHFFFAOYSA-N 233.271 1.813 0 40 BDAB C[C@@H]1[C@](c2ccccc2)(N(C)C)CS1(=O)=O 31760206 DAHLIVHEFCNDLW-ZYHUDNBSSA-N 239.340 1.260 0 40 BDAB CNCc1nnc2n1C[C@H](C(F)(F)F)CC2 88116214 GLERKBONMIPDKF-ZCFIWIBFSA-N 234.225 1.122 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2C[C@@H]3[C@H]([C@@H]2O)[C@@H]31 225629466 QQWNMEZVLGRHLB-OAJPDZBQSA-N 225.288 1.136 0 40 BDAB O=C(NCCC1=CCCCC1)c1c[nH]nn1 88330101 OXQAFGPRERNPOL-UHFFFAOYSA-N 220.276 1.425 0 40 BDAB Cc1ccc(-n2nccc(C(=O)O)c2=O)cc1 82296528 YIQHADCEMYNVAD-UHFFFAOYSA-N 230.223 1.239 0 40 BDAB C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)C1O 95090624 LAAWJBZTSKAZNN-RKDXNWHRSA-N 229.320 1.870 0 40 BDAB COC[C@@]12CCCO[C@H]1CCN(CC1CC1)C2 96056769 UDHXMYVILOGCFL-KBPBESRZSA-N 239.359 1.914 0 40 BDAB CC(=O)Nc1cc(-c2nnn[nH]2)ccc1C 95341673 XUFBCGJQCRLAGP-UHFFFAOYSA-N 217.232 1.134 0 40 BDAB CN(CC(F)F)C(=O)[C@H]1CCC[C@@H](O)C1 336623140 HUTHNLHLCZIPEK-JGVFFNPUSA-N 221.247 1.261 0 40 BDAB CCO[C@@H]1C[C@@H](NS(C)(=O)=O)C12CCCC2 98013709 SQCGMMIKZBNNMT-NXEZZACHSA-N 247.360 1.273 0 40 BDAB CO[C@@H]1CCN(c2cc(C(F)(F)F)ncn2)C1 618254123 DPHVAUIORHOIRY-SSDOTTSWSA-N 247.220 1.721 0 40 BDAB c1cnc(SCCC2CCNCC2)nc1 95908641 YCYWHOHINUYDGB-UHFFFAOYSA-N 223.345 1.958 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@H]2CO)c1 242620197 PXVHDGQRKTXDLF-AAEUAGOBSA-N 221.300 1.333 0 40 BDAB c1cc([C@H]2CCCN2)ncc1CN1CCOCC1 257198139 UJQZCWYSXVQXIR-CYBMUJFWSA-N 247.342 1.338 0 40 BDAB c1cc(-c2cc[nH]n2)nc(C2CCNCC2)c1 257341346 ZJYNVKZHMSLVSX-UHFFFAOYSA-N 228.299 1.939 0 40 BDAB CC(C)c1nsc(N2CCC[C@H]2C(N)=O)n1 92582544 SWAWEGQMNOOGSS-ZETCQYMHSA-N 240.332 1.116 0 40 BDAB CCOc1cc(C(=O)OC)c(Cl)cn1 642814652 PQJBCITVRSADCW-UHFFFAOYSA-N 215.636 1.920 0 40 BDAB NC[C@H]1CCN(C(=O)c2ccc3c(c2)CCO3)C1 50892442 SAEJTUCVNHSXEE-SNVBAGLBSA-N 246.310 1.042 0 40 BDAB CNc1ccc(C(=O)N2CCOCC2)cc1C 63056129 BEFITWVLPYHQFY-UHFFFAOYSA-N 234.299 1.509 0 40 BDAB in-vitro O=C1C[C@H](CO)CN1Cc1ccc(F)cc1F 70493559 VRHRCENUJYORBA-QMMMGPOBSA-N 241.237 1.306 0 40 BDAB NC1=NC[C@]2(CCc3cc(F)ccc32)O1 166577156 KRYTZQVSKDZPMU-NSHDSACASA-N 206.220 1.312 0 40 BDAB CC[C@@](O)(C(=O)O)C1CCSCC1 86187002 PSQMWZWKRYEGFZ-VIFPVBQESA-N 204.291 1.355 0 40 BDAB CC(C)(C)OC(=O)C1(F)CN(C(=O)O)C1 95917914 GJBPXRSTHKJHCE-UHFFFAOYSA-N 219.212 1.030 0 40 BDAB CCCCNC(=O)N1CC[C@@H](CN(C)C)C1 95943868 JSSWJCVEDWENGX-NSHDSACASA-N 227.352 1.380 0 40 BDAB CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O 100104194 XTLYWJHJFOGWMF-QMMMGPOBSA-N 227.260 1.011 0 40 BDAB COC(=O)c1ccnc(N2CCCCC2)c1 20230886 CCOBIXWZODVNKL-UHFFFAOYSA-N 220.272 1.859 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(CN)CC1 261508964 YRHNMYALVMKKRW-MFKMUULPSA-N 240.347 1.982 0 40 BDAB CC(C)[C@@H](C(=O)O)N1C[C@H](C)O[C@@H](C)C1 11864493 IVUIOODROCAWAT-GUBZILKMSA-N 215.293 1.205 0 40 BDAB CNC(=S)NNc1nc2ccccc2s1 5525942 XWQIGFDJXLMCSE-UHFFFAOYSA-N 238.341 1.717 0 40 BDAB Cc1cc2c(CC(=O)O)n[nH]c2c(C(=O)O)c1C 5723090 YHZFYJOHOYKWBU-UHFFFAOYSA-N 248.238 1.505 0 40 BDAB COc1ccc([C@]2(C)CNCCO2)cc1 11803673 BYOVTHPRQFMBDG-LBPRGKRZSA-N 207.273 1.530 0 40 BDAB CO[C@@H]1CNCC[C@@H]1c1ccc(F)cc1 16158190 OJYYVIVMIWTFGH-VXGBXAGGSA-N 209.264 1.918 0 40 BDAB CC(C)[C@@H](N)C(=O)Nc1ccc(F)cc1 19479671 KPNFBSUXROXSCA-SNVBAGLBSA-N 210.252 1.748 0 40 BDAB CCOC(=O)C(C)(C)CC1CCNCC1 260967954 KEBFUYVYTSRUGO-UHFFFAOYSA-N 213.321 1.965 0 40 BDAB CCC(C)(C)Nc1ccc2nnnn2n1 13009568 ISGDMDBNDLQRIX-UHFFFAOYSA-N 206.253 1.120 0 40 BDAB COCCNC(=O)Nc1ccccc1F 12892788 KWLMHGPFQRYGJU-UHFFFAOYSA-N 212.224 1.594 0 40 BDAB CCCOC(=O)[C@H](C)Sc1nnc(N)s1 40939770 PXHOAHBFHLENRB-YFKPBYRVSA-N 247.345 1.554 0 40 BDAB O=C(CNC[C@@H]1CCCO1)Nc1ccccc1 20055604 VEEZSQSLLPIGMR-LBPRGKRZSA-N 234.299 1.394 0 40 BDAB CC[C@H](C)C(=O)NCCNc1ncccn1 40088484 VXCRTXNVLGFQQZ-VIFPVBQESA-N 222.292 1.051 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1ccccn1 40040479 FZUDDPHOCQRLNO-UHFFFAOYSA-N 230.271 1.087 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)c1cccnc1N 50201602 OGCWEGFLHGWJIP-MWLCHTKSSA-N 233.315 1.972 0 40 BDAB C[C@@H]1c2ccsc2CCN1CC(=O)N(C)C 40466349 VHLCHPIEBXJHDU-SECBINFHSA-N 238.356 1.755 0 40 BDAB Cn1ccc(CNc2ccc(C(=O)O)c(O)c2)n1 20353731 ICEWNJQYLKXUPH-UHFFFAOYSA-N 247.254 1.436 0 40 BDAB in-vitro CS[C@@H](C)C(=O)N1CCOC(C)(C)C1 40525115 WPGJJTJKNANMOF-QMMMGPOBSA-N 217.334 1.375 0 40 BDAB CC(C)N(CC(N)=O)C[C@H]1C[C@H]2C=C[C@H]1C2 101067175 KOQPVXUEPWEELR-SDDRHHMPSA-N 222.332 1.394 0 40 BDAB Cc1nc([C@H]2CCCN2C(=O)c2cc[nH]n2)no1 76043262 ZVAMWHYSRZLONL-SECBINFHSA-N 247.258 1.078 0 40 BDAB Cc1cc(C)nc(-n2ncc(C(=O)O)c2C)n1 11850948 SVPCXDPRMORYSL-UHFFFAOYSA-N 232.243 1.286 0 40 BDAB O=C(Nc1ccc(F)cc1)N1CCOCC1 152042 UZBQYMOMBCVALW-UHFFFAOYSA-N 224.235 1.690 0 40 BDAB O=C(Nc1cc(-c2ccncc2)n[nH]1)C1CC1 60332870 YNOFVJGMLXUSGT-UHFFFAOYSA-N 228.255 1.820 0 40 BDAB COc1ccccc1-c1cc(C(N)=O)on1 266274 YIXBHZFJEGSPNN-UHFFFAOYSA-N 218.212 1.449 0 40 BDAB Cc1cccc([C@H]2NC(=O)c3c(cnn3C)N2)c1 2782478 GQDYELMRPMQPHA-GFCCVEGCSA-N 242.282 1.583 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2CCNC[C@H]21 76685829 DJXLGFSOLWLQJM-GHMZBOCLSA-N 240.347 1.995 0 40 BDAB O=C(O)c1ncccc1-c1cccnc1C(=O)O 1296728 IIMIVNLUGUZNDR-UHFFFAOYSA-N 244.206 1.540 0 40 BDAB C[C@H](C(=O)Nc1ncccn1)N1CCCCCC1 78468749 NXGQFWDKONHGAA-LLVKDONJSA-N 248.330 1.680 0 40 BDAB CCOc1cc(-c2nnn[nH]2)cc(Cl)c1O 2734346 BGRJJNMLRRMUAY-UHFFFAOYSA-N 240.650 1.624 0 40 BDAB O=C1COc2cc3c(cc2N1)SCC(=O)N3 1630750 HLARMQHPYJGSOW-UHFFFAOYSA-N 236.252 1.062 0 40 BDAB N=C(N)NCCN1CCCCCc2ccccc21 1637029 XKFYEYLSAOJVOT-UHFFFAOYSA-N 246.358 1.702 0 40 BDAB Cc1no[n+]([O-])c1NC(=O)OCc1ccccc1 1761227 FCEOUBAZNIYHJL-UHFFFAOYSA-N 249.226 1.365 0 40 BDAB N[C@@H](C(=O)O)c1ccc(Br)s1 3677174 YWMFPOQBNGNHGW-RXMQYKEDSA-N 236.090 1.595 0 40 BDAB C[C@@H]1C[C@@H](NC[C@H](O)CO)CC(C)(C)C1 4803906 IMTMQBHEIQEOEX-MXWKQRLJSA-N 215.337 1.144 0 40 BDAB CN1CCN(C(=O)C2(c3ccccc3)CC2)CC1 41501270 XXCRDERQCXPDFN-UHFFFAOYSA-N 244.338 1.492 0 40 BDAB Cc1occc1C(=O)NC1CCNCC1 22172164 MJBWSHYQUGAPIA-UHFFFAOYSA-N 208.261 1.070 0 40 BDAB in-vitro CN(CC(=O)O)C(=O)c1ccc(F)cc1F 22143925 NFXYKDFPCGNLFU-UHFFFAOYSA-N 229.182 1.121 0 40 BDAB N[C@@H](C(=O)O)c1cc(F)c(F)cc1F 33596621 CJTOUVYPNIXPGH-SSDOTTSWSA-N 205.135 1.188 0 40 BDAB Cc1cc(C)nc(NC(=O)NCCN(C)C)c1 97142871 LBQVCKRJFFRHKM-UHFFFAOYSA-N 236.319 1.382 0 40 BDAB CCOC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100250464 VVWVYPCOMWTLII-QZHINBJYSA-N 224.300 1.881 0 40 BDAB FC(F)C1CCN(C2CCNCC2)CC1 307890525 PVYKWSDCFOJBCF-UHFFFAOYSA-N 218.291 1.716 0 40 BDAB Cn1ccc(C2=Nc3ccccc3NC(=O)C2)n1 101640292 JMTMGVYIHXZPJW-UHFFFAOYSA-N 240.266 1.883 0 40 BDAB COC(=O)[C@@]12C[C@H]1C(=O)c1cc(F)ccc1O2 103702542 DPMOBOCMRVWCJX-QPUJVOFHSA-N 236.198 1.333 0 40 BDAB CC(=O)c1ccc2c(c1)CCC(=O)N2C 34303941 BCUZEZZKMXBBCT-UHFFFAOYSA-N 203.241 1.798 0 40 BDAB in-vitro NC(=O)[C@@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1 103855733 YSRXJBJFDSFBBK-RVMXOQNASA-N 234.343 1.396 0 40 BDAB C[C@H](O)CNCCNC/C=C/c1ccccc1 22075258 SXNUHEXNBZRAMU-LJLILKBBSA-N 234.343 1.260 0 40 BDAB CNS(=O)(=O)c1cccc2cnccc12 35587869 NZGWDNMCXFHPJD-UHFFFAOYSA-N 222.269 1.143 0 40 BDAB in-vitro CC[C@@H](Oc1ccccc1C(N)=O)C(=O)O 27745863 DQCNYWMEUJIMEG-MRVPVSSYSA-N 223.228 1.028 0 40 BDAB O=C(O)CCSCc1ccc(C(=O)O)o1 2299649 PKQXQTHFKMCOOE-UHFFFAOYSA-N 230.241 1.686 0 40 BDAB COCCNC(=S)Nc1c(F)cccc1F 135763215 RXWOMIPSTAFHLQ-UHFFFAOYSA-N 246.282 1.898 0 40 BDAB COc1cc(/C=C/C(=O)O)cc(O)c1OC 2557123 NDGIDRFOPAADDX-ONEGZZNKSA-N 224.212 1.507 0 40 BDAB Cn1ncc2c(NC(C3CC3)C3CC3)ncnc21 12819989 AXKSEFVKCIQSCH-UHFFFAOYSA-N 243.314 1.964 0 40 BDAB Cc1cc(NC(=O)NCCc2cccnc2)no1 48469420 WOZIXILTFOGOPS-UHFFFAOYSA-N 246.270 1.742 0 40 BDAB CC[C@H](C)NC(=O)[C@H]1Cc2ccccc2O1 12926407 RQYPADVVCZBPRL-JOYOIKCWSA-N 219.284 1.905 0 40 BDAB NC(=O)c1cccnc1N1CCCCCCC1 12936588 JNFOINZPLCTNEC-UHFFFAOYSA-N 233.315 1.951 0 40 BDAB CCOC(=O)C(C(=O)OCC)c1ccccn1 13208086 YIXXSVCHEKAGMZ-UHFFFAOYSA-N 237.255 1.291 0 40 BDAB CCc1cc(NC(=O)CCOCC(C)C)[nH]n1 49139392 KTTSNSBLJNEGGP-UHFFFAOYSA-N 239.319 1.973 0 40 BDAB CCn1nc(CNc2ccc(OC)cc2)[nH]c1=O 49549135 LXOKCEDCPAMYHH-UHFFFAOYSA-N 248.286 1.212 0 40 BDAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)O 20153765 OHCQARRYISJLGE-LLVKDONJSA-N 246.266 1.808 0 40 BDAB CC(C)CN[C@H]1CCCN(c2cccnn2)C1 69872835 QCUUXDABHCOUSZ-LBPRGKRZSA-N 234.347 1.691 0 40 BDAB NC(=O)COc1ccc2ccccc2c1C=O 4614933 BLANLHAARRIVEL-UHFFFAOYSA-N 229.235 1.516 0 40 BDAB CC(C)c1cc(=O)[nH]c(S[C@@H](C)C(=O)O)n1 4943274 RXYWHDHZEVZLCP-LURJTMIESA-N 242.300 1.459 0 40 BDAB OCCOCC(F)(F)[C@H](F)C(F)(F)F 91251940 DBCKBJPBDWIANA-BYPYZUCNSA-N 226.116 1.531 0 40 BDAB in-vitro COC(=O)C[C@@H](C)NC(=O)Nc1cccs1 72311279 WDYPNPWYTNJMNR-SSDOTTSWSA-N 242.300 1.821 0 40 BDAB O=C1C[C@@H](C(=O)O)c2cc(F)cc(F)c2N1 62712393 OMHYRPJRTUUCKO-ZCFIWIBFSA-N 227.166 1.475 0 40 BDAB COc1cccc(NC(=O)c2ccc[nH]c2=O)c1 9337581 HKCBHEQZXAOQJS-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB CNC(=O)NC(=O)CNc1ccc(C)c(F)c1 9377071 UZABHXQZIMQTSB-UHFFFAOYSA-N 239.250 1.002 0 40 BDAB COC[C@](C)(CCO)NCC1CCC1 84637315 QHLFLYNHONGHJD-NSHDSACASA-N 201.310 1.164 0 40 BDAB COC(C)(C)C(=O)Nc1cccc(N(C)C)n1 97081968 AJZJRQQMRXKDJQ-UHFFFAOYSA-N 237.303 1.511 0 40 BDAB CCn1cc(C(=O)NC)c(=O)c2cc(C)ccc21 408713322 SMMOUOMLZOJDKM-UHFFFAOYSA-N 244.294 1.689 0 40 BDAB CN1CCC(N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)CC1 85631465 PRBOWUVBAUMWGV-UPJWGTAASA-N 238.375 1.484 0 40 BDAB CC(=O)N1CCO[C@H](c2ccccc2)C1 36076012 DWUJLMXIWWZVAV-LBPRGKRZSA-N 205.257 1.606 0 40 BDAB Cc1ccnc([C@H]2CCCN2C(=O)CN(C)C)n1 72357390 NHXSCNCDUCCRPC-LLVKDONJSA-N 248.330 1.010 0 40 BDAB N[C@H](C(=O)NC[C@H]1CCCOC1)c1ccccc1 38046110 YXEAZUIVJHQOKF-YPMHNXCESA-N 248.326 1.229 0 40 BDAB CCCNC(=O)c1ccc2[nH]c(=O)cnc2c1 35227516 IVXBEFISFNSFDS-UHFFFAOYSA-N 231.255 1.063 0 40 BDAB CCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2 78403730 UOIIAJILERMIQP-QMMMGPOBSA-N 240.328 1.341 0 40 BDAB COC(=O)[C@@H]1[C@@]2(C(=O)OC)CC[C@@]1(C)C2(C)C 218261356 GQWHQAQHOXZOFW-ZEGGKSINSA-N 240.299 1.775 0 40 BDAB CCOC(=O)c1cccc(-n2cnnc2)c1 70461701 YNNRKHMNZLLPCP-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB C[C@H](NS(=O)(=O)N(C)C)c1cccc(F)c1 45797552 BUIQTNPAZSIHDO-QMMMGPOBSA-N 246.307 1.283 0 40 BDAB C1CC(Cc2nc(C3CC3)no2)CCN1 45893383 UMIHXIWIKFHJRW-UHFFFAOYSA-N 207.277 1.489 0 40 BDAB COc1cc(Br)c(N)cc1C(=O)O 45957452 LTEXZHHYNMZYRU-UHFFFAOYSA-N 246.060 1.738 0 40 BDAB Cc1nnn2cc(Br)ccc12 83297276 LANPIAKLVSACTR-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CCc1[nH]nc(C(=O)OC)c1Br 44242585 JPXWOFFDRDKFLB-UHFFFAOYSA-N 233.065 1.521 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@@H]2CN)cc1 82929027 UTTGTIYNDWGBEC-QWHCGFSZSA-N 204.317 1.599 0 40 BDAB CO[C@H](C(=O)O)c1ccccc1C(=O)O 85385280 NBZHIYIFEZPJML-QMMMGPOBSA-N 210.185 1.157 0 40 BDAB CCS(=O)(=O)[C@@](C)(Br)C(C)=O 96518653 IRJZUNPDLVNYPM-ZCFIWIBFSA-N 243.122 1.121 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1ccccc1F 96526055 YWGPLMYVTSKHSR-NXEZZACHSA-N 208.236 1.056 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1ccc(OC)cc1 96510025 SJSWFOUUVTXLRG-NSHDSACASA-N 244.312 1.163 0 40 BDAB CNC(=O)c1cc(C)cnc1Br 95215927 HTEARNQSZDMVKY-UHFFFAOYSA-N 229.077 1.512 0 40 BDAB c1ccc(-c2n[nH]c3c2[C@H]2CC[C@@H](C3)N2)nc1 96510296 DGTSCVFDDKOUEH-DTWKUNHWSA-N 226.283 1.821 0 40 BDAB CCS(=O)(=O)[C@](C)(Cl)[C@@H](O)C(C)(C)C 96520499 IOIWBKACVNPJKI-CBAPKCEASA-N 242.768 1.783 0 40 BDAB C[C@H](c1ccccc1F)N1CC(=O)N(C)C1 95995982 TZAKMQNUGLNOCU-SECBINFHSA-N 222.263 1.618 0 40 BDAB CN1CCN(Cc2ccc(S)cc2)CC1 95738733 JRAIDLVHZQOHCH-UHFFFAOYSA-N 222.357 1.723 0 40 BDAB CNC[C@@H]1C[C@@H]1CN1CCc2ccccc2C1 96509385 GGQRXWZCRLVXAI-LSDHHAIUSA-N 230.355 1.900 0 40 BDAB O=c1cc(O)nc(-c2ccc(Cl)cc2)[nH]1 82473624 HOTSOIAAMTWIGO-UHFFFAOYSA-N 222.631 1.796 0 40 BDAB CCC(CC)C(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 96054550 JIQZFAGCUWOBJX-TUAOUCFPSA-N 225.332 1.652 0 40 BDAB Cn1cnnc1[C@H]1CCCN1c1ccc(F)cn1 252500217 SPKSCBUTHXJRFT-SNVBAGLBSA-N 247.277 1.691 0 40 BDAB Cc1cc(N2CC[C@@H](c3nc(C)c[nH]3)C2)ncn1 257306532 SUQIRJFJGCJAGN-LLVKDONJSA-N 243.314 1.810 0 40 BDAB CCCn1nccc1CNCc1cc(C)nn1C 256050711 GEYKJSVEFNLSOU-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB COCCN(C)Cc1ccc(OC)c(F)c1 53401152 ZCWUSHDOZFDFQA-UHFFFAOYSA-N 227.279 1.913 0 40 BDAB CCN(C)S(=O)(=O)c1ccc2c(c1)CCC2 101581873 KSEFXCIADCOYKP-UHFFFAOYSA-N 239.340 1.816 0 40 BDAB CC[C@@H](C)CC(=O)NCc1nnc(C)s1 557579217 ISIIHUARVZRQHH-SSDOTTSWSA-N 227.333 1.899 0 40 BDAB CCOC(=O)C[C@H](OCC)C(F)(F)F 885164208 SNIRUFFJTCEPHQ-LURJTMIESA-N 214.183 1.907 0 40 BDAB CSC[C@@H](CCO)Nc1ccccn1 77236945 WJPMVTPNUIIQIP-SECBINFHSA-N 212.318 1.608 0 40 BDAB CNCC[C@H]1CCN(C(=O)OC(C)(C)C)C1 95075942 BFGCSPMSQGLQIH-JTQLQIEISA-N 228.336 1.853 0 40 BDAB CC(C)OCCC(=O)N[C@@H]1CCCC[C@@H]1O 95441385 YWIGJQIXDPSSIL-MNOVXSKESA-N 229.320 1.221 0 40 BDAB CC[C@H]1CCCCN1CCOCCO 40229381 YRZWJELHSBDHFS-NSHDSACASA-N 201.310 1.260 0 40 BDAB Cc1cccc(C(=O)Nc2[nH]ncc2C(N)=O)c1 16349107 PGAAUEXUCINDAP-UHFFFAOYSA-N 244.254 1.069 0 40 BDAB O=C(O)c1ccccc1-n1cccc1C(=O)O 110974 NRKPDVFOFHNVAS-UHFFFAOYSA-N 231.207 1.874 0 40 BDAB Nc1ncc(-c2cnc([C@@H]3CCCN3)cn2)s1 205694646 RZLDDILNVMVCTI-ZETCQYMHSA-N 247.327 1.607 0 40 BDAB CC[C@H](C)CNCCC1CS(=O)(=O)C1 308613076 RDVJFTYAADEMHE-VIFPVBQESA-N 219.350 1.057 0 40 BDAB Nc1c(C(=O)O)ccc(F)c1Br 139919671 YNBJQSBNPYBYBK-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB CC(=O)O[C@H]1CC[C@H](c2cccnc2)N1N=O 5138060 CPPDSVYFZZCUAX-MNOVXSKESA-N 235.243 1.789 0 40 BDAB in-vitro O=S1(=O)CC[C@@H](Sc2ccccn2)C1 5800802 JZPOSVQCTCFSTM-MRVPVSSYSA-N 229.326 1.361 0 40 BDAB CCN1C(=O)C(=O)c2cc(C)cc(C)c21 11692649 JQMILJZIMCXZAD-UHFFFAOYSA-N 203.241 1.853 0 40 BDAB O=S(=O)(NCCCO)c1ccc(Cl)cc1 11691578 SFNWQAGHHQKOEG-UHFFFAOYSA-N 249.719 1.001 0 40 BDAB CC(=O)Nc1c(O)[nH]c2ccccc2c1=O 17721218 KASFJJGGNGDABH-UHFFFAOYSA-N 218.212 1.192 0 40 BDAB O=C(O)c1cnn2ccc(C(F)(F)F)nc12 167031379 ZAWNCFKNHLILOS-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB O=C(O)CN1C(=O)C(F)(F)c2ccccc21 167545109 WJIHEGXZOMSHNO-UHFFFAOYSA-N 227.166 1.210 0 40 BDAB C/C=C/C(=O)OCC(C)COC(=O)/C=C/C 1596146 GHOJFEBWBWUGGN-YDFGWWAZSA-N 226.272 1.861 0 40 BDAB COC(=O)c1cnn(-c2ccccc2F)c1F 39151016 YJNQLUXNQHRWSL-UHFFFAOYSA-N 238.193 1.937 0 40 BDAB CC(C)C[C@@H](CO)NC1CCSCC1 40775419 RJRXPDZLHATYEM-NSHDSACASA-N 217.378 1.879 0 40 BDAB CNC(=O)C1CCN(CCc2ccncc2)CC1 25754980 NSQKWSMLMYWGIX-UHFFFAOYSA-N 247.342 1.082 0 40 BDAB O=C(NCC1CC1)c1cc2ccccc2oc1=O 91182 WZBMVALEOHJALD-UHFFFAOYSA-N 243.262 1.933 0 40 BDAB CCN(Cc1ccccc1)C(=O)CNC 20361047 IUOHNUVEHVIMOZ-UHFFFAOYSA-N 206.289 1.255 0 40 BDAB Cc1cc(C)cc(N[C@@H]2CC(=O)N(C)C2=O)c1 102615980 UCCYTANHXLXBJM-LLVKDONJSA-N 232.283 1.473 0 40 BDAB CN1CCN(CCOc2ccc(F)cc2)CC1 41280375 RQGWTYCVNTXLPZ-UHFFFAOYSA-N 238.306 1.452 0 40 BDAB N=C1CCC[C@@H]1C(=S)SCCC(N)=O 1567300 WMCNHHLCIWNSMC-LURJTMIESA-N 230.358 1.742 0 40 BDAB in-vitro O=C(O)[C@@H](O)[C@@H](c1ccccc1)N1CCCCC1 1690370 DMFRKOCLWZRURL-OLZOCXBDSA-N 249.310 1.659 0 40 BDAB CC(C)[C@H](CCO)Nc1ccnc(N(C)C)n1 78447278 HXCVTNPYYIMPLZ-JTQLQIEISA-N 238.335 1.362 0 40 BDAB O=C(CCn1cncn1)N1CCCCCC1 32901343 UTQIOLSIPOZFNG-UHFFFAOYSA-N 222.292 1.071 0 40 BDAB Cc1cc(NC(=O)CC(C)(C)CC(=O)O)no1 2765652 CIGIIZLSONXBFW-UHFFFAOYSA-N 240.259 1.813 0 40 BDAB C[C@H](CCNS(C)(=O)=O)c1ccccc1 41341806 GRVIAQOMBKEDTA-SNVBAGLBSA-N 227.329 1.729 0 40 BDAB O=C(O)C1(C(=O)O)CC[C@@H]1c1ccccc1 4350195 XUUXKHXLMLVJJP-SECBINFHSA-N 220.224 1.720 0 40 BDAB Cc1ccc(C)n1N1C[C@@H](C)N(N=O)C[C@@H]1C 4887253 BFCWKMNOFOCBFH-NEPJUHHUSA-N 236.319 1.817 0 40 BDAB C[C@@H]1CCCN(c2ncc(/C=C/C(=O)O)cn2)C1 8730938 WOFYONWORJZRQD-ORAHPGNNSA-N 247.298 1.811 0 40 BDAB O=C(O)CN(C(=O)C1CCCC1)C1CC1 37473687 UKPGTEBIUGQXAR-UHFFFAOYSA-N 211.261 1.252 0 40 BDAB Cc1ccsc1CNC(=O)CCn1cccn1 42723801 LITMATGXHISRAD-UHFFFAOYSA-N 249.339 1.960 0 40 BDAB C[C@H](O)CNC(=O)c1ccc2ccccc2n1 9846128 RCTFDUOAVIWBNL-VIFPVBQESA-N 230.267 1.345 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1cccnc1 100666867 FRJLMKLXPWNZOS-LSKIRQOJSA-N 240.262 1.393 0 40 BDAB Cc1ccc(C)c(Cn2nnc(C(=O)O)c2C)c1 50215211 QXYYHZKYMVQRQN-UHFFFAOYSA-N 245.282 1.950 0 40 BDAB CCNC(=O)[C@@]12CC[C@](C)([C@H](O)C1)C2(C)C 100748317 UCWJHJXXSOEREK-OASPWFOLSA-N 225.332 1.700 0 40 BDAB Cc1ccnc(NC(=O)Cn2nc(C)cc2C)c1 27982369 TWGZFQMVBSTKGB-UHFFFAOYSA-N 244.298 1.842 0 40 BDAB O=C(O)CNCCC(=O)c1ccc(Cl)cc1 2333129 WUVMNZSKZIBAFV-UHFFFAOYSA-N 241.674 1.587 0 40 BDAB O=C(O)CN(CC1CC1)C(=O)c1cscn1 62353924 HDTMNBWLTHHFAD-UHFFFAOYSA-N 240.284 1.080 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)O)c1 13094535 NJHLXYNGPQOJLU-XVKPBYJWSA-N 219.240 1.979 0 40 BDAB in-vitro C[C@H](CN(C)c1ccccc1)NS(C)(=O)=O 49443038 YLICSPCRWFPJTI-SNVBAGLBSA-N 242.344 1.061 0 40 BDAB Cc1ccc(CNc2nc(=O)cn[nH]2)cc1 5009526 YTNDEKQUPMDJKA-UHFFFAOYSA-N 216.244 1.085 0 40 BDAB Cc1n[nH]c(C)c1CNCC(=O)NC(C)(C)C 65474702 MQHDBTZGADCWIC-UHFFFAOYSA-N 238.335 1.031 0 40 BDAB CC[C@@H]1CN(CC(=O)NC2CCCC2)CCO1 65622083 GURMGWWFURXMJV-GFCCVEGCSA-N 240.347 1.156 0 40 BDAB CCn1ccc(CNc2ccn(C)n2)n1 20350827 WWTGKHLTMXQZFB-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(N)=O)cc1 14830670 IURUYBPFJZAMER-GMSGAONNSA-N 218.256 1.380 0 40 BDAB CC(C)[C@@H](N)C(=O)N1CCc2ccccc21 15861531 VLCCDHGPPGZONP-GFCCVEGCSA-N 218.300 1.559 0 40 BDAB O=C(O)c1ccnc(OC[C@H]2CCCCO2)c1 19813068 HLXJNYGMAIUKFE-SNVBAGLBSA-N 237.255 1.728 0 40 BDAB CCN(CC(=O)NC(C)C)C(=O)c1ccncc1 8324121 VGWYNONXESTMCX-UHFFFAOYSA-N 249.314 1.068 0 40 BDAB Cc1cc(CN2CCC[C@H]2Cn2cncn2)on1 69621098 OJXQQRANVCKVQE-NSHDSACASA-N 247.302 1.239 0 40 BDAB CC[C@H](N)C(=O)Nc1ccc2c(c1)C(=O)CCC2 97228769 CLAGLENTGADNRM-LBPRGKRZSA-N 246.310 1.881 0 40 BDAB CC(=O)N[C@@H]1C(C)=C(C)C(=O)N1CCC(C)C 9659415 ORXHDYZLYOOJEK-LBPRGKRZSA-N 238.331 1.673 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 22124489 NTHUWAOSYSYVKC-LLVKDONJSA-N 247.294 1.911 0 40 BDAB O=C(O[C@@H]1CCOC1)[C@@H]1CCCc2[nH]ncc21 95411660 MIRUMTMIZMOPLK-RKDXNWHRSA-N 236.271 1.162 0 40 BDAB CCOCCCC(=O)OCC1(O)CCCC1 84801247 BCIDQJBMDIXBAY-UHFFFAOYSA-N 230.304 1.651 0 40 BDAB CCONC(=O)Nc1cc(OC)ccc1OC 95996469 PSTYFKFLPBHHTD-UHFFFAOYSA-N 240.259 1.777 0 40 BDAB O=C(O)c1ccc(OCC(F)F)nc1 89794209 CJWFZYNDCTZHEP-UHFFFAOYSA-N 203.144 1.424 0 40 BDAB in-vitro COc1ccc(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)nn1 89917685 YFDWBLIIPJXINY-DTORHVGOSA-N 247.298 1.213 0 40 BDAB Nc1c(C(=O)O)ccnc1Br 88611622 DSPNPNXNZQMNHI-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB in-vitro COCC(=O)c1ccc(OC)c(OC)c1OC 36181231 IATMCWSVNJYDRQ-UHFFFAOYSA-N 240.255 1.542 0 40 BDAB C[C@@H]1C[C@@H]1c1nnc2ccc(Cl)nn12 36903744 WQUSSIHFEIQPRI-RITPCOANSA-N 208.652 1.901 0 40 BDAB Cc1ccc(Cn2ccnc2CO)cc1 34925430 QNIYBLQWIBQVAV-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB CCCC[C@H](CC)C(=O)OC[C@H](O)CO 33605497 JPWUIQIFCDAWQX-VHSXEESVSA-N 218.293 1.099 0 40 BDAB C[C@H]1CN(c2ccc(N)cc2N)C[C@@H](C)O1 216765797 GCXPOMYDAJJSAB-DTORHVGOSA-N 221.304 1.465 0 40 BDAB CC(C)[C@@](C)(NC(=O)Cc1ccccc1)C(N)=O 3850926 DFPLTTOTAMNPRZ-CQSZACIVSA-N 248.326 1.245 0 40 BDAB biogenic O=C(O)[C@H]1Sc2ccccc2NC1=O 32500887 WBGQRBFYFFAULB-ZETCQYMHSA-N 209.226 1.184 0 40 BDAB Cc1nc2c(Br)cnn2c(O)c1C 71474087 YRVJIQZZSFFNEH-UHFFFAOYSA-N 242.076 1.814 0 40 BDAB COCCN1C(=O)CCc2cc(O)ccc21 218784377 YPXZHDYKMJVWIK-UHFFFAOYSA-N 221.256 1.318 0 40 BDAB O=C(c1ccsc1)N1[C@H]2CC[C@@H]1COC2 75166494 VSOGXJKCPHASMZ-AOOOYVTPSA-N 223.297 1.752 0 40 BDAB C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1CC(N)=O 76808339 NKFVQCWJTUIPIY-MWLCHTKSSA-N 236.290 1.489 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@](C)(O)CN 72207968 YSFVCYSQTOZXKF-CABZTGNLSA-N 244.335 1.096 0 40 BDAB CN(c1ccccc1)c1ccc(C(N)=O)cn1 44920395 ZREHZZALUKTFAM-UHFFFAOYSA-N 227.267 1.948 0 40 BDAB CCN(CC)c1ccc(C(=O)OC)cc1N 41046085 YWOYPFWTKLNLDD-UHFFFAOYSA-N 222.288 1.902 0 40 BDAB COCC(=O)NCCCc1ccc(F)cc1 223221845 OHKYHRZQPALUDN-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB Cc1cc2c(c(=O)[nH]1)[C@H](C(C)C)CC(=O)O2 85876834 GLPIGKXGBNJRQH-QMMMGPOBSA-N 221.256 1.732 0 40 BDAB biogenic Cc1ccc(Br)c(NN)n1 199542742 WNUAXTJBNFTERZ-UHFFFAOYSA-N 202.055 1.438 0 40 BDAB COC(=O)CCOCC[C@@H]1CCCCN1 42774325 BPORNBSHDCUEEK-JTQLQIEISA-N 215.293 1.098 0 40 BDAB COC(=O)[C@@H]1C[C@H](O)C[C@@H](C(F)(F)F)C1 225757456 BZRKVXHQNGELJP-ACZMJKKPSA-N 226.194 1.499 0 40 BDAB O=C(O)c1cncn1-c1ccccc1F 82326578 UJVVDICIADAPDU-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB O=C(O)CNC(=O)C1(Cc2ccccc2)CC1 195542588 XUUINEOLYPLPOT-UHFFFAOYSA-N 233.267 1.210 0 40 BDAB CCn1cc(N)c(C(=O)N2CCC[C@H](C)C2)n1 87874684 PJWBFUOQRUMMBP-VIFPVBQESA-N 236.319 1.357 0 40 BDAB O=C(O)c1cccnc1Oc1ccncc1 40450079 KTWUHXDDIJOFQG-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB O=C(CCN[C@@H]1CCCNC1)c1ccccc1 43220486 NXJWMQUCLPZTME-CYBMUJFWSA-N 232.327 1.601 0 40 BDAB NCC(=O)N(Cc1ccsc1)C1CC1 40492069 UIPYURFZSAOJFC-UHFFFAOYSA-N 210.302 1.198 0 40 BDAB CC1(C)OC[C@@H](COCC(=O)C2CC2)O1 149996216 GZZIKMPCUUPNOC-SECBINFHSA-N 214.261 1.134 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(N)=O 96416872 IPZHOKFZGXCJJP-HTQZYQBOSA-N 228.292 1.165 0 40 BDAB CCCC(=O)Nc1nc(COC)ns1 97372292 KIIHODOWPNVQEE-UHFFFAOYSA-N 215.278 1.423 0 40 BDAB O=C(O)c1ccncc1OC(F)(F)F 98213919 QIWGPEMCDIXJPR-UHFFFAOYSA-N 207.107 1.678 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1ccccc1Cl 96526034 BDBXBHYBBKDUBT-ZJUUUORDSA-N 224.691 1.571 0 40 BDAB COC(=O)C[C@H]1CN(Cc2ccccc2)CCO1 91691657 HPLLEDNQVOZKFU-ZDUSSCGKSA-N 249.310 1.451 0 40 BDAB NC(=O)c1ccc(OCc2cccnc2)cc1 140905692 VSGAPLHHKYMLJX-UHFFFAOYSA-N 228.251 1.760 0 40 BDAB O=C(NCC1CC1)[C@H]1CCCN(CC2CC2)C1 96476109 AAMCLJCTVUGUHQ-ZDUSSCGKSA-N 236.359 1.635 0 40 BDAB O=C(OCc1cccc(O)c1)N1CCC1 263583507 FEWQCEHRRBJKIS-UHFFFAOYSA-N 207.229 1.735 0 40 BDAB NC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 57516660 RDXQLBLRDPUFHS-SECBINFHSA-N 224.304 1.043 0 40 BDAB CCn1cc(N[C@@H](C)C(=O)NCC(C)C)cn1 97377383 QVXQOCFXRVXYHA-JTQLQIEISA-N 238.335 1.476 0 40 BDAB O=C1NCCc2sc(Br)nc21 237979396 OXZOWWMLAVWUHK-UHFFFAOYSA-N 233.090 1.192 0 40 BDAB O=C1OCOc2cc(Br)ccc21 258830970 JHFWKZHRKVFLTH-UHFFFAOYSA-N 229.029 1.956 0 40 BDAB CCOC(=O)/C(Cl)=C(/Cl)C(=O)OCC 5066927 RJQUCHQZARJING-WAYWQWQTSA-N 241.070 1.802 0 40 BDAB Cc1ccc(C2=NO[C@H]3C=CS(=O)(=O)[C@@H]23)cc1 1738810292 BNCMVPPVOXVBTE-CMPLNLGQSA-N 249.291 1.409 0 40 BDAB O=C(O)C1CCCC(C(=O)O)CCC1 5029952 RGXHXYGKBCOAFK-UHFFFAOYSA-N 200.234 1.742 0 40 BDAB CCn1ccc([C@H]2CCCN2CC(=O)O)n1 12397289 XLSFDDPUTFQHJM-SNVBAGLBSA-N 223.276 1.125 0 40 BDAB C[C@H](O)CN(C)C(=O)Nc1ccc(F)cc1 16576388 DVRZUPHYILGZRF-QMMMGPOBSA-N 226.251 1.670 0 40 BDAB O=S(=O)(O)c1cncc(-c2cccnc2)c1 16887564 TXRQSUPFWXZJTF-UHFFFAOYSA-N 236.252 1.390 0 40 BDAB CN(C)NC[C@@H](O)COc1ccc(Cl)cc1 19170983 WNZSQTAZMAMAHN-SNVBAGLBSA-N 244.722 1.146 0 40 BDAB COc1ccc(NC(=O)CF)cc1OC 160203 BXAMADFTSXELFA-UHFFFAOYSA-N 213.208 1.612 0 40 BDAB c1cc(-c2n[nH]c([C@@H]3CCCNC3)n2)ccn1 12114036 KPQZYPQCVHROHD-SNVBAGLBSA-N 229.287 1.334 0 40 BDAB O=C(CC1CCCC1)N1CC[C@@H](n2nccn2)C1 253472616 NWWVCOWVNAZPLQ-GFCCVEGCSA-N 248.330 1.632 0 40 BDAB C[N+]1=C2CCCCCN2[C@@](O)(c2ccccc2)C1 4165182 SYVAXBZGMNXKSU-HNNXBMFYSA-N 245.346 1.762 0 40 BDAB Cc1cc(NC(=O)CN(C)C)ccc1N 8703601 DFNPKRPSAKSDJN-UHFFFAOYSA-N 207.277 1.077 0 40 BDAB Cc1cccc(CN2C[C@H](CN)CC2=O)c1 19669308 FTMUQDNPSGBWAY-LBPRGKRZSA-N 218.300 1.302 0 40 BDAB CNc1ncccc1[C@@H]1C[C@H](NC(C)=O)CCO1 953032452 PZPYYROMCQUBMJ-PWSUYJOCSA-N 249.314 1.480 0 40 BDAB O[C@H]1Cc2ccccc2[C@H]1NC1CCOCC1 95423674 GBBLGXWXYCOWMB-UONOGXRCSA-N 233.311 1.413 0 40 BDAB COc1ccccc1NC(=O)CCn1cccn1 20602980 JJWYSCJMFKCMPW-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB COC(=O)c1cc2c(C)cc(=O)oc2cc1OC 384857 QSULQJKOIDHZRQ-UHFFFAOYSA-N 248.234 1.897 0 40 BDAB CCOC(=O)c1cc(CCCCC(=O)O)c[nH]1 1857793136 SWNXSYPAHKSDJJ-UHFFFAOYSA-N 239.271 1.989 0 40 BDAB C[C@@H](C(=O)NCC1CCCCC1)n1cncn1 29755490 KHFKFNVOPVRMHA-JTQLQIEISA-N 236.319 1.536 0 40 BDAB CCc1noc(COc2nc(C(C)C)no2)n1 69814779 BCJMEMSWRSMTEV-UHFFFAOYSA-N 238.247 1.717 0 40 BDAB CN(CS(=O)(=O)O)c1cc(F)cc(F)c1 1674725 LWLBXKUQTNQZKO-UHFFFAOYSA-N 237.227 1.246 0 40 BDAB C[C@H](S[C@H](C)CO)C(=O)N1CCCC1 79101830 LRFAQVVTOKCXIG-BDAKNGLRSA-N 217.334 1.111 0 40 BDAB Cc1cc(C)n(-c2ccc(N3CCCC3)nn2)n1 4487946 KHHUYNLEGAOIDV-UHFFFAOYSA-N 243.314 1.879 0 40 BDAB CN(C)CCn1cnc2cc(N)ccc21 52842593 YLOBSTTUHFWDNB-UHFFFAOYSA-N 204.277 1.180 0 40 BDAB OCCC[C@@H](O)CC[C@@H](O)CC[C@@H]1CCCO1 4684014 PIGDLDTUGIFLAX-UPJWGTAASA-N 246.347 1.220 0 40 BDAB COC(=O)CC[C@]1(C(=O)O)CCOC(C)(C)C1 517486 FSWYXELJGWZSDY-LBPRGKRZSA-N 244.287 1.600 0 40 BDAB biogenic CS[C@H](C)C(=O)N[C@@H]1CCc2nccn2C1 97197945 JJISUMRDXMEKJW-RKDXNWHRSA-N 239.344 1.066 0 40 BDAB COCCCn1ccc(N[C@@H]2CCSC2)n1 97108557 NKRGHBMSBVGNJV-SNVBAGLBSA-N 241.360 1.837 0 40 BDAB CCOC(=O)CN1CCO[C@H]2CCCC[C@@H]21 42251469 NQVQHHVKTOGCGT-QWRGUYRKSA-N 227.304 1.193 0 40 BDAB C[C@H]1CC(N)=NN1c1ccc(Cl)cn1 22995866 UVBPMYBQHDMKKL-LURJTMIESA-N 210.668 1.606 0 40 BDAB in-vitro Nc1ccnc(COc2ccccc2)n1 54438217 GUDLSQFDJSBPGA-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB N[C@@H](Cc1cc(Cl)ccc1O)C(=O)O 61893018 DXLFYVYETGDOGT-ZETCQYMHSA-N 215.636 1.000 0 40 BDAB c1ccc2[nH]c(SCC3=NCCN3)nc2c1 3158113 SZMWMLQIBNARCQ-UHFFFAOYSA-N 232.312 1.657 0 40 BDAB Cc1nnc(COC(=O)c2c(C)noc2C)o1 24916083 WKVUGINCBZGTLS-UHFFFAOYSA-N 237.215 1.340 0 40 BDAB O=C(NOCc1ccccc1)c1cnsn1 47828241 MPMNMCKZOIVZOL-UHFFFAOYSA-N 235.268 1.400 0 40 BDAB CCNc1nc(NCC)nc(NCC)n1 2018489 LNCCBHFAHILMCT-UHFFFAOYSA-N 210.285 1.167 0 40 BDAB in-vitro CCCNC(=O)c1cn(-c2cccc(F)c2)nn1 57511675 JBOLONMJHTUNJC-UHFFFAOYSA-N 248.261 1.546 0 40 BDAB O=C(c1cnsn1)N1CCCCCC1 44972873 UBPJHNKLMATTKB-UHFFFAOYSA-N 211.290 1.554 0 40 BDAB CCCN1CCC(NC(=O)C=C(C)C)CC1 58323365 YGKUPBQDYNBISM-UHFFFAOYSA-N 224.348 1.943 0 40 BDAB O=Cc1cccn1-c1ccc(CC(=O)O)cc1 8701947 IGUXUVNKBKOREZ-UHFFFAOYSA-N 229.235 1.917 0 40 BDAB in-vitro Cc1ccc2c(c1C)NC(=O)[C@H]2CC(=O)O 19088392 MYHSYPBQJXLHGH-VIFPVBQESA-N 219.240 1.814 0 40 BDAB in-vitro Cc1ccc2nc(C)c(CN3CCNCC3)n2c1 19230056 FMUCGJYSIRXJAW-UHFFFAOYSA-N 244.342 1.356 0 40 BDAB Fc1ccccc1-c1noc([C@@H]2CCNC2)n1 62119872 XGUANSHUKMNVPV-MRVPVSSYSA-N 233.246 1.953 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)CCn1cccn1 65605209 LXALLMHXISZLKI-LLVKDONJSA-N 247.298 1.614 0 40 BDAB OCc1ccn(-c2c(F)cccc2F)n1 83255362 QCPHHRWDWBGNEO-UHFFFAOYSA-N 210.183 1.643 0 40 BDAB in-vitro CCO[C@@H]1C[C@H](NC(=O)NC2CC2)C12CCC2 80568045 WASREXXQPNTLIH-WDEREUQCSA-N 238.331 1.796 0 40 BDAB CN(C)[C@H](CNc1ccccn1)C1CC1 91481834 FMDGFXAHHABCQX-LLVKDONJSA-N 205.305 1.834 0 40 BDAB Cc1ccc(C(=O)NC2=NCCS2)cc1F 9865583 KNAJYWQSVLOWQW-UHFFFAOYSA-N 238.287 1.967 0 40 BDAB CCN(CC)CCN1CCOCC[C@H]1C 97051507 WDEURLWWBMOVBU-GFCCVEGCSA-N 214.353 1.439 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=N)NO)C1 72266102 ICMRUAQEVGWING-ZETCQYMHSA-N 229.280 1.199 0 40 BDAB in-vitro CC[C@@H](NC(=O)c1cc[n+]([O-])cc1)C(C)C 95954869 FSZFIDWTCQGUTA-LLVKDONJSA-N 222.288 1.484 0 40 BDAB CC[C@H](Oc1ccccc1C(N)=O)C(=O)O 27745873 DQCNYWMEUJIMEG-QMMMGPOBSA-N 223.228 1.028 0 40 BDAB CS(=O)(=O)NCc1csc(C2CC2)n1 69868975 HADLDVUKROSXBF-UHFFFAOYSA-N 232.330 1.070 0 40 BDAB C[C@H]1CN(C(=O)c2cccs2)CCO1 36076041 IEPADNYSUBURPH-QMMMGPOBSA-N 211.286 1.609 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCN(Cc2nccn2C)C1 72381911 FQUKCUQSAMSRCW-LLVKDONJSA-N 245.330 1.441 0 40 BDAB CCOC(=O)c1oc(N)nc1C(F)F 536948698 KTDPYJBYVHHHRI-UHFFFAOYSA-N 206.148 1.371 0 40 BDAB OCc1cn(-c2cccc(C(F)(F)F)c2)nn1 52221426 NRRMWHGEXYEMFN-UHFFFAOYSA-N 243.188 1.778 0 40 BDAB COc1cccc([C@@H]2C[C@@H]2CO)c1OC 70453265 MBOYJPZDIKHDHY-PSASIEDQSA-N 208.257 1.800 0 40 BDAB OCCSc1nc(C2CCCC2)n[nH]1 31796697 FGGUQDQMWUCXIX-UHFFFAOYSA-N 213.306 1.547 0 40 BDAB COc1cccc(-c2n[nH]nc2C(=O)O)c1 75395304 OUTVKDRSRDHUDW-UHFFFAOYSA-N 219.200 1.179 0 40 BDAB CC(=O)N1CCN(c2cc(N)ccc2F)CC1 39276006 YXNPGSUPPCTQAF-UHFFFAOYSA-N 237.278 1.076 0 40 BDAB CCN1CCN(c2ccc(C=O)c(C)n2)CC1 72224662 PLMHIYVHOBHIJV-UHFFFAOYSA-N 233.315 1.344 0 40 BDAB CC(C)N(CCN)[C@@H](C)c1nccs1 79436103 MFBJYQZZQBFVJU-VIFPVBQESA-N 213.350 1.873 0 40 BDAB CN(C(=O)c1cc(N)nn1C)c1ccccc1 72338245 PADIFVPOHTWYKT-UHFFFAOYSA-N 230.271 1.279 0 40 BDAB Cc1cc(C)nc(N(C)CCn2ccnc2C)n1 72398513 LIKBPQRORNASIZ-UHFFFAOYSA-N 245.330 1.735 0 40 BDAB O=C1CCCN1c1cccc([C@@H]2CCCNC2)n1 72386714 AWNAJAYIUQDCQQ-LLVKDONJSA-N 245.326 1.675 0 40 BDAB C[C@H]1C(=O)N(C)CCN1CCCCCF 225469266 BUVMQYAYLIWMKJ-JTQLQIEISA-N 216.300 1.289 0 40 BDAB O=C(NC[C@@H](O)c1cccs1)C1CC1 49815005 PPGWWWBYAKANGO-MRVPVSSYSA-N 211.286 1.308 0 40 BDAB CC(C)(C)NC(=S)Nc1ncccc1O 223881841 PXGGDFCICLANGV-UHFFFAOYSA-N 225.317 1.872 0 40 BDAB CCCCNC(=O)Nc1nnc(C)s1 28225542 XLEKGTJJZOZTLU-UHFFFAOYSA-N 214.294 1.768 0 40 BDAB Nc1ncc2c(n1)C[C@@H](C(F)(F)F)CC2=O 85399235 RKYHVEGQZPMSKG-SCSAIBSYSA-N 231.177 1.366 0 40 BDAB O=c1c2ccccc2ncn1[C@H]1CCCNC1 84252958 UVJBIIMGZSTPCV-JTQLQIEISA-N 229.283 1.321 0 40 BDAB CCOC(=O)Cc1c(O)nn(CC)c1C 225793053 CRVNMUJAHUWLMK-UHFFFAOYSA-N 212.249 1.023 0 40 BDAB CCNC(=O)c1ccc2c(c1)OCC1(CC1)CO2 225362865 DCUAZNDNTZCDAY-UHFFFAOYSA-N 247.294 1.988 0 40 BDAB CC(C)(C)n1ncc2cc(C(=O)O)cnc21 225814871 JPFXPDFJEVUJMT-UHFFFAOYSA-N 219.244 1.885 0 40 BDAB CCOC(=O)c1cc(F)c(O)c(F)c1F 47202884 VDIUATOCPYUEQQ-UHFFFAOYSA-N 220.146 1.986 0 40 BDAB COC(=O)Cc1c[nH]c2c(OC)c(OC)ccc12 44138641 TUWWXGSJJVKHRM-UHFFFAOYSA-N 249.266 1.901 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(F)cc1C 42646197 SFZGUVYTNWMLMW-UHFFFAOYSA-N 224.235 1.209 0 40 BDAB CCN(CC)CC(=O)N[C@@H]1CCCC[C@H]1OC 96441003 FBUCHYCIFQWLAA-VXGBXAGGSA-N 242.363 1.402 0 40 BDAB Cc1cncc(C(=O)N2[C@@H](C)CN(C)C[C@H]2C)c1 95975211 GSPRDRJQXZNKCR-TXEJJXNPSA-N 247.342 1.555 0 40 BDAB CC[C@H](C)n1cnc(S(=O)(=O)N(C)C)c1 98020239 UTMXRGDOXNBZBW-QMMMGPOBSA-N 231.321 1.104 0 40 BDAB OCC1(CO)CCC(C(F)(F)F)CC1 96509638 XFVZOUQCUBBAIY-UHFFFAOYSA-N 212.211 1.710 0 40 BDAB Cc1c(Br)ccc2ncc(N)n12 238506275 GOKCFNWAKOSIEH-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB CO[C@H]1CN(C(C)C)CC[C@@]12CCCO2 257213753 CIYRXXZBJSOFFZ-RYUDHWBXSA-N 213.321 1.665 0 40 BDAB Cn1nccc1-c1nccnc1C1CCNCC1 257205499 AZJFPYUWHHPDBJ-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB Cc1cccc(-c2cc(C(=O)O)no2)n1 1535833831 QGEOQHMVPOIVLG-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB O=C1NC[C@@]2(CCCN(Cc3ccccc3)C2)O1 88538447 XWOUJFZTWAVCMX-CQSZACIVSA-N 246.310 1.761 0 40 BDAB in-vitro O=C(CC1CC1)Nc1cnn(C2CCOCC2)c1 96123376 NTBXSJKXQYERJB-UHFFFAOYSA-N 249.314 1.973 0 40 BDAB CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O 63534092 DQHDEQUWVRMJER-UHFFFAOYSA-N 236.271 1.298 0 40 BDAB CCOC(=O)c1cc(CCCC(=O)O)c[nH]1 196506264 ZLUXTLMRWGOZNG-UHFFFAOYSA-N 225.244 1.599 0 40 BDAB CC(C)(C)C(=O)N1CC(n2cc(C3CC3)nn2)C1 585380636 YXZNJDSVVVGQHQ-UHFFFAOYSA-N 248.330 1.585 0 40 BDAB C[C@H](S[C@@H](C)[C@H](C)O)C(=O)N1CCCC1 79070022 DRXCGADDENVYRK-GUBZILKMSA-N 231.361 1.500 0 40 BDAB CC(C)N(C[C@@H]1C[C@@H]1C)S(C)(=O)=O 89922099 AXCMWABINCBFSQ-IUCAKERBSA-N 205.323 1.312 0 40 BDAB CCn1c(SC)nnc1[C@H]1CCCN1 13564624 QICCVGAIMBPQCT-SSDOTTSWSA-N 212.322 1.444 0 40 BDAB CC(=O)N1CCCC[C@H]1C1CCNCC1 19686838 XFWZSAHPUPEYLA-LBPRGKRZSA-N 210.321 1.387 0 40 BDAB COCCNCc1c(F)cccc1F 19881135 AILVOPKEPCFPOA-UHFFFAOYSA-N 201.216 1.701 0 40 BDAB CN[C@@H]1CCCN1C(=O)OC(C)(C)C 168554853 JTSBLYBEXPJERJ-QMMMGPOBSA-N 200.282 1.563 0 40 BDAB CNc1cccc([C@H]2CCCN2C(C)=O)n1 205701487 MNVSHLFAENAWPA-LLVKDONJSA-N 219.288 1.807 0 40 BDAB Cc1ccc(OC(=O)/C=C/C(=O)O)cc1 5545069 ZZTMNFZLGXIMBN-VOTSOKGWSA-N 206.197 1.541 0 40 BDAB O=C(CC1CC1)N1CC[C@H](Oc2ccccn2)C1 238933853 VHWXPKMGCMFPJG-LBPRGKRZSA-N 246.310 1.861 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cccc2cn[nH]c12 30798133 GTFWNGGCQOCGEK-JTQLQIEISA-N 245.282 1.472 0 40 BDAB COCCCNC[C@H]1COc2ccccc2O1 31622386 GRPLGTPSEOTLHW-NSHDSACASA-N 237.299 1.453 0 40 BDAB CCN(c1ccccc1OC)[C@H](C)C(=O)O 260679586 SFKKBIGATXZJQP-SECBINFHSA-N 223.272 1.995 0 40 BDAB C[C@@H]1CCc2[nH]c(=O)c3c(c2C1)C(O)=NC3=N 78549715 SCEWIDVOMGMKCT-RXMQYKEDSA-N 231.255 1.143 0 40 BDAB CCNC(=O)N1CCC[C@@H]2CN(C)CC[C@H]21 95452823 SDPSGVJOTFDWEW-GHMZBOCLSA-N 225.336 1.132 0 40 BDAB CCOC(=O)Cc1nn(C)c(=O)c2ccccc12 169261 MOQFTWAPXKWBLW-UHFFFAOYSA-N 246.266 1.039 0 40 BDAB N[C@H](c1ccccc1)c1nc(C2CC2)no1 20018938 MLTRXGZHBCCTJL-SNVBAGLBSA-N 215.256 1.995 0 40 BDAB CC[C@H](N)C(=O)N(Cc1ccsc1)C1CC1 40492129 QZSORLYDQCTQDM-NSHDSACASA-N 238.356 1.976 0 40 BDAB C[C@H](CNC(=O)C1CCCC1)N1CCOCC1 40509919 LRRFIPHIDRLQIN-LLVKDONJSA-N 240.347 1.014 0 40 BDAB CN1CCN(c2ncnc3ccc(F)cc23)CC1 40954437 UFWSSDFSCUHORB-UHFFFAOYSA-N 246.289 1.521 0 40 BDAB CN(Cc1ccsc1)C(=O)[C@@H]1CCCO1 32741272 ZPKAINSTRNWCDL-JTQLQIEISA-N 225.313 1.886 0 40 BDAB COCC(=O)N1CC=C(c2ccc(O)cc2)CC1 32843068 QAUQLUQROFVKEY-UHFFFAOYSA-N 247.294 1.654 0 40 BDAB Cc1nc(CCNC(=O)c2ccccn2)cs1 29612964 DRNZKTIPFUZVHH-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1 153535 UNUWYBQTODGHCJ-LBPRGKRZSA-N 246.310 1.394 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)n2cncn2)nc1 29756790 FSISYNBRWVKFMR-VIFPVBQESA-N 231.259 1.181 0 40 BDAB OCCNc1ccc(Br)cn1 21786772 AONZIQYJELDBQX-UHFFFAOYSA-N 217.066 1.248 0 40 BDAB CN1CCC[C@@H](c2cccc(C(N)=O)c2)C1 75906436 DOLCQHJHQLCWRR-GFCCVEGCSA-N 218.300 1.595 0 40 BDAB Nc1cccc(NC(=O)N2CCCC2)c1 21819750 ZXTAQMNPVKRVFU-UHFFFAOYSA-N 205.261 1.897 0 40 BDAB in-vitro CC(=O)N[C@H]1c2ccccc2CC[C@H]1OC(C)=O 4416586 WMQHIGSHTYAMMY-KGLIPLIRSA-N 247.294 1.742 0 40 BDAB CS(=O)(=O)c1ccnc2ccccc12 6198397 WQCYMFLAWWOEOU-UHFFFAOYSA-N 207.254 1.638 0 40 BDAB CCOC(=O)c1c[nH]n(-c2ccccc2C)c1=N 103295966 CAZGQTNPUSDVQC-UHFFFAOYSA-N 245.282 1.770 0 40 BDAB CCCS(=O)(=O)N[C@H]1CCCc2occc21 70265444 XHINIZLUOOIISD-JTQLQIEISA-N 243.328 1.986 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCCO1 46858518 PEIFNWNJZFHQEA-RYUDHWBXSA-N 240.347 1.156 0 40 BDAB O=C(O)[C@H](c1cccc(F)c1)N1CCOCC1 37359201 WMLCDNYERRLQSF-NSHDSACASA-N 239.246 1.284 0 40 BDAB in-vitro NS(=O)(=O)c1ccc(NC2CCCC2)nc1 22313762 MCFQAJKNUYJZNO-UHFFFAOYSA-N 241.316 1.084 0 40 BDAB Cc1cc(=O)[nH]c2nn(CC(F)(F)F)c(C)c12 12398110 XEPFQIMWKGQVAK-UHFFFAOYSA-N 245.204 1.904 0 40 BDAB C[C@@H]1CC(=O)Nc2nc3ccccc3c(=O)n21 100740738 ZWZDNQAULRINEI-SSDOTTSWSA-N 229.239 1.300 0 40 BDAB biogenic COc1cccc(C(=O)N(CC(=O)O)C2CC2)c1 37588398 GYGGEGXYYRURMZ-UHFFFAOYSA-N 249.266 1.384 0 40 BDAB COC(=O)c1ccc(CO[C@@H]2CCNC2)cc1 42782956 RRKRINJSIUHTLK-GFCCVEGCSA-N 235.283 1.352 0 40 BDAB C[C@@H](NC(=O)NC1CCCCC1)C(=O)N(C)C 42862309 ASZUOMBSMOFPJQ-SECBINFHSA-N 241.335 1.095 0 40 BDAB CN1CCN(C(=O)c2ccccc2F)CC1 3160755 PAAYCRJEVXTQNE-UHFFFAOYSA-N 222.263 1.213 0 40 BDAB CCCNC(=O)[C@@H](C)Sc1nccn1C 12544711 HDTAQHJZWJKFQP-MRVPVSSYSA-N 227.333 1.427 0 40 BDAB Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)O 12505406 CHOKSHBZZXFTEE-POHAHGRESA-N 248.217 1.203 0 40 BDAB c1coc(-c2nnc([C@@H]3CCCNC3)o2)c1 26424245 GIZPCJKEFBDREI-MRVPVSSYSA-N 219.244 1.797 0 40 BDAB C[C@@H](NC(=O)c1ccc(O)nn1)c1cccs1 27313713 TZUPLIWXZLALMU-SSDOTTSWSA-N 249.295 1.735 0 40 BDAB CC(=O)c1c(C)[n+]([O-])c2ccc3c(non3O)c12 100795304 WBZNMMNLKUYYSI-UHFFFAOYSA-N 247.210 1.164 0 40 BDAB O=C(CNc1ccccc1F)NC1CC1 10275931 BXFLOHJTGOBCIB-UHFFFAOYSA-N 208.236 1.516 0 40 BDAB O=C(O)c1ccnc(NC2CCOCC2)c1 36319967 VMIKZFIZVCOGHG-UHFFFAOYSA-N 222.244 1.371 0 40 BDAB CC1CCN(c2ncnc(Cl)c2N)CC1 12741232 UAEPWYRCIXRMSY-UHFFFAOYSA-N 226.711 1.949 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCCCn1cccn1 45905061 UGKUEGQHEHLVDX-GFCCVEGCSA-N 233.315 1.746 0 40 BDAB Cc1cc(C)cc(C(=O)N(C)CC(=O)N(C)C)c1 12924821 NGGHMVXBRPUGOP-UHFFFAOYSA-N 248.326 1.464 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1ccccc1C 12902655 HGUUTHSHUDTFPK-SNVBAGLBSA-N 234.299 1.249 0 40 BDAB NC(=O)[C@@H]1COc2ccc(Cl)cc2C1 12976575 YHMNUKNIJDGFEO-ZETCQYMHSA-N 211.648 1.376 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)C[C@@H]2C=CCC2)C1 62912950 QPEMIKKICBJAFT-ZWNOBZJWSA-N 237.299 1.666 0 40 BDAB N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O 49649041 NUQCMSALWYGKNK-VIFPVBQESA-N 228.654 1.543 0 40 BDAB in-vitro CCOC(=O)Cn1nc(C(C)C)cc1O 116605692 UQKJIWQNOTYHDM-UHFFFAOYSA-N 212.249 1.275 0 40 BDAB O[C@@H]1CCN(Cc2ccc3c(c2)CCC3)C1 70063711 LPAUXFJVHQOLPC-CQSZACIVSA-N 217.312 1.742 0 40 BDAB in-vitro CN(C)c1nccnc1C1CCNCC1 19686757 NWEYDRLUKHCJJP-UHFFFAOYSA-N 206.293 1.010 0 40 BDAB c1ncn(C[C@@H]2CCCN2CC2CCCC2)n1 69490119 YCWWKBIVZRJXJT-ZDUSSCGKSA-N 234.347 1.933 0 40 BDAB C[C@@H](NCCC(C)(C)C)[C@H]1CN(C)CCO1 97103982 KXSABBSWPRZXQW-VXGBXAGGSA-N 228.380 1.731 0 40 BDAB CCCc1nnc(NCc2ccn(C)c2)o1 97045410 RNCNOFDEAIYJOM-UHFFFAOYSA-N 220.276 1.973 0 40 BDAB c1cnc(SCc2nc(C3CC3)n[nH]2)cn1 95462935 RFVKAEATAIHJHQ-UHFFFAOYSA-N 233.300 1.764 0 40 BDAB COC(=O)C[C@H](C)NC(=O)C1(C)CCCC1 74051701 QKDRDQATSZGMNN-VIFPVBQESA-N 227.304 1.635 0 40 BDAB O=C(NC1CCN(CC2CC2)CC1)c1cc[nH]n1 95954022 RMUPVWGODPIPJU-UHFFFAOYSA-N 248.330 1.014 0 40 BDAB CC[C@H](CO)NC(=O)N[C@@H]1CCC[C@@H]1SC 74762324 ALYFOSXQXFIXJX-BBBLOLIVSA-N 246.376 1.341 0 40 BDAB Cc1cc(=O)c(C(=O)N2CC[C@H](C)C[C@H]2C)c[nH]1 89568417 BNYNMWWJXOEISO-GXSJLCMTSA-N 248.326 1.944 0 40 BDAB Cc1ccc(C(=O)NCc2ccccn2)c(=O)[nH]1 75118557 RODYUEGZAPBVCP-UHFFFAOYSA-N 243.266 1.008 0 40 BDAB O=C(NCc1ncc[nH]1)Nc1cccnc1 89794066 AGDXNEXYQUHYDL-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB O=C(N[C@@H]1CCN(c2ccccn2)C1)C1CCC1 171677616 PTMNDADUDSZZLQ-GFCCVEGCSA-N 245.326 1.577 0 40 BDAB C[C@H](NC(=O)Cc1ccccc1)c1cnn(C)c1 27919119 ICVDDBJTHOGYCC-NSHDSACASA-N 243.310 1.840 0 40 BDAB CC(C)CSC1=NC(=O)[C@@H](CC(=O)O)S1 34927049 VNGXVBLOSQRYJH-ZCFIWIBFSA-N 247.341 1.848 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CN2CC[C@@H]1C2 39093656 NIZTZRCJEKIRON-BDAKNGLRSA-N 212.293 1.215 0 40 BDAB CCOc1cc(N)n(-c2ccccc2)n1 34256488 GRIUKQVSBHRZLB-UHFFFAOYSA-N 203.245 1.853 0 40 BDAB c1cnc(N2CCOCC2)c(C2=NCCCC2)c1 72216233 ZZENYJAXZKWMGP-UHFFFAOYSA-N 245.326 1.891 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cn1 32901349 QYAPEUULXDINSE-QWRGUYRKSA-N 234.299 1.639 0 40 BDAB COC(=O)c1ccc(C)c(C(N)=S)c1 75852030 LXXUZFMQVZJGFV-UHFFFAOYSA-N 209.270 1.416 0 40 BDAB CN(C)C1CCN(c2ccncc2N)CC1 36191148 WWJWLCPQIOWDGK-UHFFFAOYSA-N 220.320 1.194 0 40 BDAB Nc1nc2nc([C@@H]3CCNC3)ccc2s1 72344498 VSCHCFAKVLCBSB-ZCFIWIBFSA-N 220.301 1.350 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2NC=C[C@@H]21 228931799 FHYMBTSBUBUOJC-IUCAKERBSA-N 210.277 1.481 0 40 BDAB COC(CNC1=NCCCCC1)OC 40163974 QYTXULSNRXNPLM-UHFFFAOYSA-N 200.282 1.167 0 40 BDAB O=C(NC1CC1)[C@@H]1CCCN1C(=O)C1CCC1 45751256 OLOIHHLFTSALPD-NSHDSACASA-N 236.315 1.056 0 40 BDAB Nc1cc(F)c(CC(=O)O)c(F)c1F 138497153 FMEUFAFBHRAEBW-UHFFFAOYSA-N 205.135 1.313 0 40 BDAB CC[C@@H](C)N(CC(=O)OC)Cc1nccn1C 225606065 OHFQUIMHZVHGNE-SNVBAGLBSA-N 239.319 1.194 0 40 BDAB OCCOc1cc(F)cc(Br)c1 88138748 VCEBSROUROVJNW-UHFFFAOYSA-N 235.052 1.959 0 40 BDAB COc1cc(N)c(F)c(F)c1C(C)=O 199543912 PQJXLYHDDLNIJS-UHFFFAOYSA-N 201.172 1.758 0 40 BDAB Cc1cc(O)nc(-n2nc(C3CCC3)cc2N)n1 85398308 PIGPIRUDBVNSJK-UHFFFAOYSA-N 245.286 1.526 0 40 BDAB Cc1ccnc(NCc2c[nH]nc2C)n1 61859088 VNLNAXNMOSWYOT-UHFFFAOYSA-N 203.249 1.429 0 40 BDAB CCc1cc(N2CCOCC2=O)ccc1N 199778019 KDQTWUQWUGXJHA-UHFFFAOYSA-N 220.272 1.194 0 40 BDAB O=C1CO[C@H](c2ccccc2Cl)CN1 238503210 HUCFXDSPYJCWEX-VIFPVBQESA-N 211.648 1.528 0 40 BDAB C[C@H](c1nccs1)N1CCC[C@@H](O)C1 95089044 JOPMEOYAIBKDPT-RKDXNWHRSA-N 212.318 1.661 0 40 BDAB COC(=O)[C@@](C)(CN)c1ccc(F)cc1 98096548 BXMAZMPTTPAMES-NSHDSACASA-N 211.236 1.215 0 40 BDAB CN1CCCN(CC2CCC(CN)CC2)CC1 93426163 BPPMPUXZZJJBQE-UHFFFAOYSA-N 239.407 1.389 0 40 BDAB Cc1ccnc([C@@H](C)N=c2nc(C)[nH]s2)n1 521395296 XSUJFNMPNBEJPJ-SSDOTTSWSA-N 235.316 1.540 0 40 BDAB O=C(O)c1cc2nc(C(F)F)ccn2n1 252479143 AZZHVBZJJHJQRM-UHFFFAOYSA-N 213.143 1.365 0 40 BDAB OC1(CCn2cc3c(n2)CCOC3)CCC1 664048429 IKXGWPHCFKWZSF-UHFFFAOYSA-N 222.288 1.261 0 40 BDAB CC(C)(C)n1nnnc1-c1cc(N)ccn1 685937962 DFTNQXHSXDRYFK-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB Cc1ccc2c(c1)nc(-c1nonc1N)n2C 55163386 ZWRITIRSRBGMJG-UHFFFAOYSA-N 229.243 1.514 0 40 BDAB Cn1c([C@H](N)C2CC2)nc2ccccc21 54501705 CFWVBKUOKSKEOC-LLVKDONJSA-N 201.273 1.983 0 40 BDAB in-vitro CCOCCN1CCNC[C@H]1c1ccccc1 59231742 GZQWRZNBODJVHK-AWEZNQCLSA-N 234.343 1.669 0 40 BDAB O=C(O)c1c(F)ccnc1Br 95629658 BJXAOLDIWMIJSH-UHFFFAOYSA-N 219.997 1.681 0 40 BDAB CCOP(=O)(OCC)[C@@H](C)C(=O)OC 96395028 HVXZTKUWRZCWHG-ZETCQYMHSA-N 224.193 1.814 0 40 BDAB in-vitro O=c1c(N2C[C@@H]3CCC[C@H]3C2)nccn1C1CC1 302022553 GFRBTBUKNRZUDT-QWRGUYRKSA-N 245.326 1.815 0 40 BDAB Cc1ccc(F)c(CNCC[S@@](C)=O)c1 95398053 HZONWTSSTAHCFQ-HNNXBMFYSA-N 229.320 1.602 0 40 BDAB C[C@H](CN)[C@H]1CCCN1C(=O)OC(C)(C)C 213048244 GPKSNBIZVOKOLZ-NXEZZACHSA-N 228.336 1.981 0 40 BDAB COC(=O)c1cc2cnc(SC)nc2[nH]1 238394058 QTGIXKBBHDUTGS-UHFFFAOYSA-N 223.257 1.466 0 40 BDAB c1ncc(-c2ccc([C@H]3CNCCO3)nc2)cn1 19695383 ZPNOIDUCOCIXJN-CYBMUJFWSA-N 242.282 1.200 0 40 BDAB CCCCN1C(=O)c2cccnc2C1=O 1732713 FOFLFSHQQJSEBO-UHFFFAOYSA-N 204.229 1.478 0 40 BDAB C=C1c2ccccc2C(=O)N1CC(=O)O 12505067 FRPPZAYXMSWNOB-UHFFFAOYSA-N 203.197 1.198 0 40 BDAB in-vitro COCCO[C@@H]1CC[C@H](C(F)(F)F)C[C@@H]1N 20282261 BTHKLTHNADHFKV-XHNCKOQMSA-N 241.253 1.708 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@@H]1CON 32015927 RTMBGMFTNVNZRY-SECBINFHSA-N 230.308 1.666 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2ccccc2F)C1 19669324 KTUMIQWZQVQACF-VIFPVBQESA-N 222.263 1.133 0 40 BDAB CN(c1ncc(Cl)cn1)[C@H]1COC[C@H]1F 585385919 KXYUDIHWDHACJV-SFYZADRCSA-N 231.658 1.303 0 40 BDAB CC(C)NC(=O)CCNC(=O)c1ccccc1 10463259 SMNTVQJDGLMYKX-UHFFFAOYSA-N 234.299 1.331 0 40 BDAB CC1(C)CN(C(=O)c2cccs2)CCO1 40514219 DWMOQMLOODAAOQ-UHFFFAOYSA-N 225.313 1.999 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H]2C(=O)O 101372088 VGONMHFNYUTBCO-CSMHCCOUSA-N 227.260 1.326 0 40 BDAB CN(C)C(=O)[C@H]1COc2ccc(Cl)cc2C1 32780766 QUKGJOOGHNJDGJ-SECBINFHSA-N 239.702 1.979 0 40 BDAB COC(=O)[C@H](C)C(=O)c1ccc(OC)cc1 41239387 KKCHBAKJRXLXAS-MRVPVSSYSA-N 222.240 1.687 0 40 BDAB in-vitro CCn1ccc(C(=O)Nc2cc(C)on2)n1 2768034 FGVMTEFRGIITMY-UHFFFAOYSA-N 220.232 1.452 0 40 BDAB O=C(CCC1CCCCC1)N1CCNCC1 33433691 OMUGUMYARREANB-UHFFFAOYSA-N 224.348 1.779 0 40 BDAB in-vitro CC(C)N(C)CCCNC(=O)[C@H]1C[C@@H]1C 41926573 VMFXVGOYNWMJKV-QWRGUYRKSA-N 212.337 1.489 0 40 BDAB COc1ccc(N)cc1NC(=O)C(C)C 8703547 NBPZVRARPFVXMJ-UHFFFAOYSA-N 208.261 1.872 0 40 BDAB CC(=O)c1c(C)cn(CCC(=O)O)c1C 818946 BCCXXQHSIPJVDI-UHFFFAOYSA-N 209.245 1.782 0 40 BDAB CNC(=O)c1ccc(CCC(=O)O)cc1 20227630 WNGLICQFLTUTBR-UHFFFAOYSA-N 207.229 1.063 0 40 BDAB Cn1cc(NC(=O)CC(F)(F)F)cn1 42752826 UJDHGUYZXOYLDM-UHFFFAOYSA-N 207.155 1.311 0 40 BDAB Cc1n[nH]cc1CNC[C@H](C)Cn1ccnc1C 105442758 IDNPKIPLWQGLFE-JTQLQIEISA-N 247.346 1.649 0 40 BDAB CC(C)COc1ccc(C(N)=O)cc1N 35331833 YPDKHWYERFMKQQ-UHFFFAOYSA-N 208.261 1.403 0 40 BDAB CCC(=O)N(CC(=O)O)C1CCCCC1 57496879 HHQHKDSRAJMRHU-UHFFFAOYSA-N 213.277 1.642 0 40 BDAB CC(C)N(C(=O)C1CCNCC1)C(C)C 47843969 JQFXURJXLHSTPL-UHFFFAOYSA-N 212.337 1.631 0 40 BDAB in-vitro C[C@H]1C(=O)NCCCN1C(=O)OC(C)(C)C 170811620 FDPLTIXQKBILOA-QMMMGPOBSA-N 228.292 1.132 0 40 BDAB C[C@H]1CCCN(C(=S)SCC(=O)O)C1 3440535 MVHAGEYWNWUNDP-ZETCQYMHSA-N 233.358 1.821 0 40 BDAB COc1ccc(C[C@H]2CCCN2CC(N)=O)cc1 48580537 GHMKIEOZCJVWDP-GFCCVEGCSA-N 248.326 1.187 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc2c(c1)OCC(=O)N2 12944656 FGRKKTKUUVIMDV-MRVPVSSYSA-N 248.282 1.546 0 40 BDAB CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O 48988163 PASJSXRLSNEQLX-NSHDSACASA-N 240.209 1.362 0 40 BDAB COc1ccc2oc3c(=O)[nH]cnc3c2c1 3984658 FZGFWKPUEPWBER-UHFFFAOYSA-N 216.196 1.678 0 40 BDAB biogenic Nc1ncc(-c2ccc(Cl)cc2)c(N)n1 13472721 OBYDYFKZLKCNOC-UHFFFAOYSA-N 220.663 1.961 0 40 BDAB in-vitro CCN[C@@H]1CCN(c2ccccc2)C1=O 49647783 ZYMYDOGLNPBVHI-LLVKDONJSA-N 204.273 1.401 0 40 BDAB in-vitro COCc1ccc([C@@H]2CCN[C@@H]2C(=O)O)cc1 92742218 NXTFFGQCGRGHED-RYUDHWBXSA-N 235.283 1.363 0 40 BDAB N=c1c2c3c(sc2ncn1N)CCCCC3 4438202 ZJGKEIBJIKDJDW-UHFFFAOYSA-N 234.328 1.560 0 40 BDAB CCOC(=O)Nc1ccc(OCC(N)=O)cc1 65562410 MVCCXIFDZHTCGY-UHFFFAOYSA-N 238.243 1.119 0 40 BDAB Cc1sc2[nH]c(=S)n(N)c(=O)c2c1C 6493705 TXOPNWKBWSYCMV-UHFFFAOYSA-N 227.314 1.451 0 40 BDAB O=C(O)c1c(Cl)cnn1CC(F)(F)F 408715115 ZQEWVLZKODVDLV-UHFFFAOYSA-N 228.557 1.797 0 40 BDAB CCCc1cc(=O)[nH]c(SCCOC)n1 6693665 DZXDEBKLQFTSQS-UHFFFAOYSA-N 228.317 1.461 0 40 BDAB C[C@@H]1Oc2ccccc2N(CCC(=O)O)C1=O 5723220 ZMECKMNNIPMEET-QMMMGPOBSA-N 235.239 1.275 0 40 BDAB c1cnc2nc(C3CCNCC3)cn2c1 19414019 HQXRKBUDJAWOEE-UHFFFAOYSA-N 202.261 1.196 0 40 BDAB CCn1c(=O)c(C)nc2cc(C(=O)OC)ccc21 7576603 CJBKXHIEZHJQOE-UHFFFAOYSA-N 246.266 1.511 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(N)C1 91305077 WVHBMTCLKVJTOE-KCJUWKMLSA-N 212.293 1.345 0 40 BDAB O=C(O)CCNCc1ccccc1Cl 19787890 CWHCGFIZXZSAHX-UHFFFAOYSA-N 213.664 1.904 0 40 BDAB in-vitro CNC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 9503895 KLLAJMGKGUPHTL-UHFFFAOYSA-N 234.234 1.074 0 40 BDAB O=S1(=O)CCCN1Cc1cccc(F)c1 71965017 RVDJKNWVTKGWCE-UHFFFAOYSA-N 229.276 1.361 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@H](n2cncn2)C1 72272162 XZVMFHIUHGJHOD-JTQLQIEISA-N 236.319 1.488 0 40 BDAB O=Cc1cnc(Br)c(F)c1 95761885 MIVNLXDUQDPXJR-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB in-vitro NC[C@@H]1C[C@H]1CN1CCc2ccccc21 110748810 LEMZYZWTWUEHLL-RYUDHWBXSA-N 202.301 1.644 0 40 BDAB Oc1ncnc2c(-c3ccccc3)[nH]nc12 89157510 GLLZFADCRQQBOU-UHFFFAOYSA-N 212.212 1.726 0 40 BDAB in-vitro CC[C@@H](O)CN1CCC(CN(C)C(C)C)CC1 75713398 VNGBOZYZHRAYBQ-CQSZACIVSA-N 242.407 1.810 0 40 BDAB CC(=O)Nc1cc(C)ccc1OCC(=O)O 62702095 ILUGTTBSPMJOAF-UHFFFAOYSA-N 223.228 1.417 0 40 BDAB COc1cn(-c2ccc(F)cc2)nc1C(=O)O 26420988 FOSJRFHQENWOKN-UHFFFAOYSA-N 236.202 1.718 0 40 BDAB O=C([C@H]1C[C@H]1c1cccs1)N1CCNCC1 38478291 YCLPEQPVIBGQNZ-ZJUUUORDSA-N 236.340 1.283 0 40 BDAB NSCc1cc2ccccc2oc1=O 3850661 DHUAGBPJMLULAX-UHFFFAOYSA-N 207.254 1.900 0 40 BDAB biogenic CCCCNC(=O)NCc1cnn(CC)c1C 32647836 JLMXAKBRWMCYTD-UHFFFAOYSA-N 238.335 1.811 0 40 BDAB CNC(=O)C[C@@H](c1ccccc1)[C@H]1CCCN1 72208317 UHWOETRDJGJSHV-QWHCGFSZSA-N 232.327 1.658 0 40 BDAB COCC(=O)N1CC[C@H](c2ccc(OC)cc2)C1 38566389 IOJKGNYJZQYNKI-LBPRGKRZSA-N 249.310 1.658 0 40 BDAB Cc1cc(O)c(C(=O)CC(C)C)c(=O)[nH]1 32191582 UWODRZGAGZUYIQ-UHFFFAOYSA-N 209.245 1.618 0 40 BDAB biogenic,in-vitro Clc1ccccc1C[C@H]1CNCCO1 71518403 UEJPPPXUQJCYHS-JTQLQIEISA-N 211.692 1.871 0 40 BDAB OCc1ccn(Cc2ccccc2F)n1 217690261 OAEMGTXAUGXIOS-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB O=C(O)C[C@@H]1SC2(CCCC2)OC1=O 34485090 KZPNJNAEUVMDMA-LURJTMIESA-N 216.258 1.390 0 40 BDAB Sc1nncc(-c2ccc3c(c2)OCO3)n1 34927038 JHNXRGQGVVSOQD-UHFFFAOYSA-N 233.252 1.556 0 40 BDAB C[C@@H](c1ccccn1)N1CCC(O)CC1 72203932 IUVAEXQMFRVBLP-JTQLQIEISA-N 206.289 1.599 0 40 BDAB O=C1NC(=O)[C@H](c2ccc(O)cc2)S1 75617470 ULFGBRADZULQIX-ZETCQYMHSA-N 209.226 1.416 0 40 BDAB CC(C)n1nnc(-c2ccc(N)cc2)n1 215165611 GUEQOGNZDIVLTA-UHFFFAOYSA-N 203.249 1.503 0 40 BDAB COCCN1CCC(c2nnc(C)o2)CC1 72357038 LNKXRGDREWRSKH-UHFFFAOYSA-N 225.292 1.204 0 40 BDAB CNc1nnc(S[C@H](C)C(=O)OC)s1 26681764 ZWASVWICINJQCB-SCSAIBSYSA-N 233.318 1.233 0 40 BDAB CS(=O)(=O)C[C@H](CO)C1CCCCC1 217762879 NJPGHIHMHQQWOI-JTQLQIEISA-N 220.334 1.220 0 40 BDAB O=C(O)[C@@H]1CS[C@]23CCCC[C@H]2CC(=O)N13 34781517 XIUGRKJHDQXGDS-DKCNOQQISA-N 241.312 1.305 0 40 BDAB O=C(O)C(=O)c1ccc(OC(F)(F)F)cc1 36893461 XJFMJJZJSWBNOC-UHFFFAOYSA-N 234.129 1.853 0 40 BDAB Cc1ccc(OCC(=O)O)c(NC(=O)C2CC2)c1 217373689 DKKRCOPYDAHMJF-UHFFFAOYSA-N 249.266 1.807 0 40 BDAB CC(C)(C)[C@]12CN(C(=O)O)CC[C@@H]1NCCO2 228973520 BPMJMYNXVPSJIZ-CABZTGNLSA-N 242.319 1.143 0 40 BDAB COC(=O)CCC(=O)c1ccccc1F 43368555 COVNNJQHKPMION-UHFFFAOYSA-N 210.204 1.962 0 40 BDAB COc1ccc(C(N)=O)cc1COCC(C)C 224444665 AMGQYEHAMADSSH-UHFFFAOYSA-N 237.299 1.967 0 40 BDAB CCc1ccc(C(=O)N2CCO[C@H](C)C2)o1 40511017 CFYJBPSDGOEVJL-SECBINFHSA-N 223.272 1.703 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1 45952426 MZANXOVLWUBNFQ-QMMMGPOBSA-N 237.230 1.352 0 40 BDAB FC(F)COc1ncc(Br)cn1 130736466 MLYBHGMRHXYECK-UHFFFAOYSA-N 239.019 1.883 0 40 BDAB CCOC(=O)c1c(C)n[nH]c1C(F)(F)F 44831529 NWWMRPQFYNSAQH-UHFFFAOYSA-N 222.166 1.914 0 40 BDAB COc1ccc(Cc2cc(C)n[nH]c2=O)cc1C 199780142 BJXGSDRTIXZOMF-UHFFFAOYSA-N 244.294 1.986 0 40 BDAB Cc1ncsc1CN1CCO[C@@H](C(F)F)C1 330031531 ADCWLVRNQNOQKS-MRVPVSSYSA-N 248.298 1.917 0 40 BDAB COC[C@@H]1CN(CC2CC2)Cc2nn(C)cc21 96060369 JSXMEJQTTAGWEH-NSHDSACASA-N 235.331 1.376 0 40 BDAB COC(=O)CN1C[C@@H](C)C(=O)Nc2ccccc21 98016033 KJPMVRWPDAMMFZ-SECBINFHSA-N 248.282 1.254 0 40 BDAB O=C1CC[C@@H]2[C@@H](CCN2CC2CC2)N1CC1CC1 96056557 RLRPIOWBKKWZHG-ZIAGYGMSSA-N 248.370 1.872 0 40 BDAB c1ccc(-n2ncnc2[C@@H]2CCCNC2)nc1 96524346 KLOAWGSCIWMRFQ-SNVBAGLBSA-N 229.287 1.129 0 40 BDAB Cc1ccncc1[C@@H](C)O[C@H]1CCNC1 252478584 APXUOFVCOGKFOI-MNOVXSKESA-N 206.289 1.830 0 40 BDAB CCOC(=O)C[C@@H](NC(C)C)C(F)(F)F 256050023 CIVRNGDAXLILEZ-SSDOTTSWSA-N 227.226 1.869 0 40 BDAB O=C1C[C@H](CO)CN1Cc1cccs1 70053333 VVHPPESMZQTRSJ-QMMMGPOBSA-N 211.286 1.089 0 40 BDAB C[C@H]1CN(C(=O)c2cn[nH]c2)CCC1(F)F 291074413 YYOCWUFAMXIIAT-ZETCQYMHSA-N 229.230 1.527 0 40 BDAB CCOC(=O)c1cc2cc(OC)cnc2[nH]1 95937165 IAFMEMVTCGKXEB-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB in-vitro O=C(c1ccccc1F)N1Cc2cncnc2C1 96098260 UQLVWDUVHDEDEX-UHFFFAOYSA-N 243.241 1.772 0 40 BDAB O=C(CC1CCCC1)NC1(C(=O)O)CC1 96424759 ZOYABLOVVIRWTK-UHFFFAOYSA-N 211.261 1.300 0 40 BDAB CC(C)=CCN[C@@H]1CCCC[C@@H]1C(N)=O 97103589 UXRQKNMFCSEDHW-WDEREUQCSA-N 210.321 1.586 0 40 BDAB Cc1nccnc1N1CC(Cn2ccnc2C)C1 1889078519 NYJXNTXZRYCRNA-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB CC(C)C[C@@H](CCO)CNC1CSC1 379637705 SBBSDCHGQCUNBF-SNVBAGLBSA-N 217.378 1.736 0 40 BDAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ncccn1 5605204 DCQVFJIHYOTGMA-RKDXNWHRSA-N 249.270 1.306 0 40 BDAB CC1=NN(C=O)[C@@](O)(c2ccccc2)C1 5232417 IOGJIIKLCNDRPQ-NSHDSACASA-N 204.229 1.070 0 40 BDAB CCNC(=O)c1ccccc1[S@@](C)=O 5807754 PWBWOJDNAURSGN-AWEZNQCLSA-N 211.286 1.174 0 40 BDAB CC1=NN2C(=O)[C@@H](C)SC2=NC(C)(C)C1 5811833 YGAHSFQIIMCRIO-SSDOTTSWSA-N 225.317 1.865 0 40 BDAB O=C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@](Br)([C@H]1[C@@H]35)[C@@H]24 245283736 ONLMMKWZAHZSBP-VHTITEMSSA-N 239.112 1.851 0 40 BDAB Cc1cc(C)n(Cc2cccc(C(=N)N)c2)n1 19424506 NAOHVAPSCJLPDZ-UHFFFAOYSA-N 228.299 1.832 0 40 BDAB in-vitro CCCc1noc2ncc(C(=O)O)cc12 22171742 TYSBQHKXOZUWCZ-UHFFFAOYSA-N 206.201 1.874 0 40 BDAB in-vitro CCn1cc(CN(C)C(=O)c2cccnc2)cn1 28221992 IIHMTXZPNAAUAA-UHFFFAOYSA-N 244.298 1.570 0 40 BDAB CN(C)S(=O)(=O)Cc1cc(F)ccc1F 238339213 LQGITUHOKPCEGO-UHFFFAOYSA-N 235.255 1.356 0 40 BDAB CC(=O)NCc1cc(-c2cccs2)nn1C 1775966205 YAZNXPHMDKEWRX-UHFFFAOYSA-N 235.312 1.785 0 40 BDAB Cc1cnc(C(=O)NCC[C@@H]2CCCO2)cn1 23189517 HYHDKDUJSZYMTI-JTQLQIEISA-N 235.287 1.084 0 40 BDAB N[C@H](Cc1ccccc1)[C@H](O)C(F)(F)F 20285481 OCZXOWATVOYDFC-BDAKNGLRSA-N 219.206 1.480 0 40 BDAB in-vitro O=C(NCCCN1CCc2ccccc21)C1CC1 31253978 XHDRHWZOBSZVTA-UHFFFAOYSA-N 244.338 1.965 0 40 BDAB CCc1nnsc1C(=O)N1CCCC1 40464634 DAWDMIQAZSGKFK-UHFFFAOYSA-N 211.290 1.337 0 40 BDAB CCCCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100622150 KHDUOMPZLGJNQN-NAKRPEOUSA-N 237.299 1.426 0 40 BDAB O=C(c1ccc2[nH]ncc2c1)N1CC[C@@H](CO)C1 51885134 LOQNTLLGIRVRJO-SECBINFHSA-N 245.282 1.017 0 40 BDAB CC(=O)c1cc(C(=O)N2CCCC2)n(C)c1 32823598 XTUCXTGNTIKCPT-UHFFFAOYSA-N 220.272 1.464 0 40 BDAB Cc1nn(C)c(C(=O)NC2CC2)c1Cl 375893 JXVHDEMIZNGNFF-UHFFFAOYSA-N 213.668 1.274 0 40 BDAB CCOC(=O)n1cnc2c(Cl)ncnc21 1592681 NOUZMDYEPFUKKW-UHFFFAOYSA-N 226.623 1.484 0 40 BDAB CNc1ncnc2c1cnn2[C@H]1CCCCO1 1678771 XGECSNNACZFIHK-SECBINFHSA-N 233.275 1.567 0 40 BDAB NC[C@H](O)c1ccc(OC(F)F)cc1 21948596 OSJPAJKRRGXALE-QMMMGPOBSA-N 203.188 1.280 0 40 BDAB in-vitro c1ccc2c(c1)CN=C2N1CCOCC1 4480556 ATPJSVDZCUPTCS-UHFFFAOYSA-N 202.257 1.279 0 40 BDAB COc1nc(OC)c(F)c(OC)c1F 551703 JXXNLLVOBISROF-UHFFFAOYSA-N 205.160 1.386 0 40 BDAB N[C@H]1CCN(c2ccccc2Br)C1 33427047 VULSMDXXURYDON-QMMMGPOBSA-N 241.132 1.987 0 40 BDAB in-vitro COCCNCc1cnn(C2CCCC2)c1 54720460 GWMHIRBFTXOZII-UHFFFAOYSA-N 223.320 1.734 0 40 BDAB OC[C@H]1CCCN1c1nc2ccccc2o1 42434575 JQIFTSYHCMTUAV-SECBINFHSA-N 218.256 1.789 0 40 BDAB in-vitro O=C(OC[C@@H]1CCCNC1)c1ccncc1 42768295 KHKFMQHOQJTKCS-SNVBAGLBSA-N 220.272 1.238 0 40 BDAB O=C(NC1CCCCC1)N1CCC[C@@H](O)C1 1367456 LGBYVHWGHOWCSL-LLVKDONJSA-N 226.320 1.485 0 40 BDAB O=C1CCN(C(=O)c2ccc(Cl)cc2)N1 1402380 VBBNRSJEFMMXAJ-UHFFFAOYSA-N 224.647 1.217 0 40 BDAB CCCc1nc(Cl)n(-c2ncccn2)n1 22125448 CWRUOQPIZYCFNI-UHFFFAOYSA-N 223.667 1.663 0 40 BDAB C[C@H](N)C(=O)Nc1ccc(Cl)cc1F 35018741 OJCBINJWMZWXRK-YFKPBYRVSA-N 216.643 1.765 0 40 BDAB C[C@H](NC(=O)[C@@H]1CCC(=O)NC1)c1ccccc1 47992385 XCBNYANBJDKLNQ-CMPLNLGQSA-N 246.310 1.390 0 40 BDAB COc1ccccc1[C@H]1C[C@@H](CO)CN1 108351331 CIPYJJFOPZERCR-MWLCHTKSSA-N 207.273 1.338 0 40 BDAB CC/C=C(/C)C(=O)N1CCCC[C@H]1CN 44541485 VNLCUFUENCTAFX-YAEJEKNGSA-N 210.321 1.683 0 40 BDAB COC(=O)N[C@@H]1C[C@@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 102320963 IUVLTZHVTWTPNI-OGBGREFGSA-N 205.257 1.719 0 40 BDAB CCC(CC)(CN)C(=O)N1CCOC(C)(C)C1 44762923 WFIQHZHXONNEFZ-UHFFFAOYSA-N 242.363 1.389 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@@H]1CCNC1 62112369 RJUXTJGBTSDAFT-SNVBAGLBSA-N 222.263 1.051 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1ccc[nH]c1=O 44915741 DGCWTXGJVQSSOD-VIFPVBQESA-N 246.266 1.329 0 40 BDAB CCOC[C@H]1CCCN(C(=O)NCCOC)C1 62105916 XUXCOAPZBPUYKM-NSHDSACASA-N 244.335 1.091 0 40 BDAB C[C@@H]1CCCN(c2cc(=O)n3ccccc3n2)C1 10973377 OELYBOQTBOAKJV-LLVKDONJSA-N 243.310 1.931 0 40 BDAB CCCC[C@]1(c2ccccc2)NC(=O)NC1=O 3317485 XNBWIJWUENNNSW-CYBMUJFWSA-N 232.283 1.912 0 40 BDAB CCCn1cc(Cl)c(-c2nnc(N)s2)n1 408717758 SIYCVXDFWNYZLW-UHFFFAOYSA-N 243.723 2.047 0 40 BDAB Nc1cc2c(cc1C(=O)C1CC1)OCCO2 8814629 OKEZPBLSYFRLPW-UHFFFAOYSA-N 219.240 1.633 0 40 BDAB C[C@@H]1CN(C[C@H]2COC(C)(C)O2)C[C@@H](C)O1 13400787 RVQLCYUNCUDMJE-MXWKQRLJSA-N 229.320 1.247 0 40 BDAB CCOP(=O)(OCC)C1(C(=O)O)CC1 4482210 SGMINOGKRUHAHF-UHFFFAOYSA-N 222.177 1.870 0 40 BDAB Cc1cc(CN[C@@H](C)[C@@H](C)n2cccn2)no1 71882142 VFEPETGPTWDOIG-WDEREUQCSA-N 234.303 1.919 0 40 BDAB C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CN 68593348 PFHYJLHCIFWOCF-DTWKUNHWSA-N 244.335 1.706 0 40 BDAB in-vitro Cc1ncc2c(n1)CN(C[C@H]1CCCCO1)CC2 69443515 XBMFEYKFWLAIJL-CYBMUJFWSA-N 247.342 1.712 0 40 BDAB Cc1n[nH]c(Sc2ncccc2C(=O)O)n1 17118018 ZCNFAAGMHFEFCF-UHFFFAOYSA-N 236.256 1.358 0 40 BDAB CCOC(=O)CC(=O)Nc1n[nH]c2ccccc12 82290179 WZWVXKRTLDAKNI-UHFFFAOYSA-N 247.254 1.455 0 40 BDAB CCC[C@H](O)CNCc1cccc2cn[nH]c12 84024470 ATTNXHRUTPONLW-LBPRGKRZSA-N 233.315 1.814 0 40 BDAB Cn1cnnc1SCCCc1cn[nH]c1 97593726 OQDVFIOEOQHHQK-UHFFFAOYSA-N 223.305 1.263 0 40 BDAB CC[S@](=O)CC(=O)N(C1CCCC1)C1CC1 95417703 MVCRYKXBAQSURS-MRXNPFEDSA-N 243.372 1.689 0 40 BDAB CCN1CCN(c2cc(C)c(C(=O)O)cn2)CC1 72223622 WRGFBHKSUFNVCD-UHFFFAOYSA-N 249.314 1.230 0 40 BDAB CCOC(=O)c1coc2cc(OC)ccc2c1=O 98178323 LEMLUKKJKAGIEG-UHFFFAOYSA-N 248.234 1.978 0 40 BDAB Cc1cc(NC(=O)N[C@H](C)[C@H](C)CO)no1 95960843 OSRGYLRYRWQHQV-HTRCEHHLSA-N 227.264 1.121 0 40 BDAB O=C1N[C@H](C(=O)N2CCc3ccccc32)CS1 89861245 GNIZLPHJFKZIDN-VIFPVBQESA-N 248.307 1.401 0 40 BDAB CC(C)(C)n1ccnc1SCC(=O)O 20581924 NFHIYVCGVVINQH-UHFFFAOYSA-N 214.290 1.815 0 40 BDAB COC(=O)c1cc(O)nc2ncccc12 1554713288 XGMVSKZUZUTRSB-UHFFFAOYSA-N 204.185 1.122 0 40 BDAB Cc1ccccc1CN(C(=O)CN)C1CC1 32013290 YWJYQDVZLYOGOA-UHFFFAOYSA-N 218.300 1.445 0 40 BDAB Cc1nn(Cc2ccncc2)c(C)c1C(=O)O 36778169 SXTMSHKLEFWZHI-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)[C@@H]2C(=O)O 218260948 VBJQVDLAQWAGAK-PFZYVWIYSA-N 212.245 1.598 0 40 BDAB CN1Cc2ccc(Br)cc2CC1=O 211855759 SEXAPDSATYQJPO-UHFFFAOYSA-N 240.100 1.964 0 40 BDAB NC(=O)[C@@]1(CCCc2cccnc2)CCCCN1 72344203 JNUFSUDZSKFSOX-AWEZNQCLSA-N 247.342 1.402 0 40 BDAB Cc1cc(C)nc(C2CCN(C)CC2)n1 72381294 JBZNETCFJMAFTK-UHFFFAOYSA-N 205.305 1.903 0 40 BDAB Clc1nc(NC2CC2)nc(NC2CC2)n1 33952466 JOLQRGPIGYOFHI-UHFFFAOYSA-N 225.683 1.674 0 40 BDAB c1cnc2ncn(C3CCNCC3)c2c1 72190681 CBMUPYPPUNTJKJ-UHFFFAOYSA-N 202.261 1.356 0 40 BDAB COC(=O)[C@@H]1CCC(=O)N(C2CCCC2)C1 218288968 DKKGWYBLCQWNEF-SECBINFHSA-N 225.288 1.341 0 40 BDAB C[C@@H]1CNCCN1Cc1ccccc1F 41217533 RKYOOCCUGSVQCL-SNVBAGLBSA-N 208.280 1.619 0 40 BDAB CCCOCCOCC[C@H]1CCCNC1 42772125 CXWMLNBBOBVDJV-GFCCVEGCSA-N 215.337 1.819 0 40 BDAB COCC[C@H](NS(=O)(=O)C1CC1)C(C)(C)C 225755727 SGRXQPXTRPEZMT-JTQLQIEISA-N 249.376 1.519 0 40 BDAB CCNC(=O)COc1c(F)cccc1OC 133620026 DTXHIJWYBYIUIM-UHFFFAOYSA-N 227.235 1.349 0 40 BDAB CCNC(=O)c1cc2c(cc1Cl)OCCO2 41126398 NCRGQNYFQLUXKR-UHFFFAOYSA-N 241.674 1.861 0 40 BDAB Cc1c(C(=O)O)c(=O)oc2ccc(F)cc12 40538960 IGYHLWMBNKAAPS-UHFFFAOYSA-N 222.171 1.939 0 40 BDAB CNc1ccc(-c2nn3cnnc3s2)cc1 82543001 GCXCDUJSHUFBNB-UHFFFAOYSA-N 231.284 1.895 0 40 BDAB CSc1nc(Cl)c(C)c(=O)n1C 95094172 VMLHSXCWPBBHMG-UHFFFAOYSA-N 204.682 1.464 0 40 BDAB CCCS(=O)(=O)N1CC[C@@H]2O[C@@H](C)C[C@H]2C1 96070528 HLMHPQMFTLIRLN-DCAQKATOSA-N 247.360 1.226 0 40 BDAB CC[C@H]([C@@H](O)c1cccc(C)c1)S(C)(=O)=O 96519511 FVVQGVWLFDRNJA-NEPJUHHUSA-N 242.340 1.852 0 40 BDAB Cc1nn(C)c(C)c1-c1noc([C@@H](C)N)n1 95095291 ALHMLPDHOWDRIR-RXMQYKEDSA-N 221.264 1.107 0 40 BDAB COCc1cncc2c1CCN([C@@H]1CCOC1)C2 96189299 BQRBIAOLACEYBO-CYBMUJFWSA-N 248.326 1.375 0 40 BDAB CC[C@@](Cl)([C@@H](O)C1CC1)S(C)(=O)=O 96520655 CEWIGDZHZZRHLK-YUMQZZPRSA-N 226.725 1.147 0 40 BDAB O=C(CC1CC1)N1CCCC[C@H]2CNCC[C@H]21 257246823 IVZAAMMALKQPGI-QWHCGFSZSA-N 236.359 1.777 0 40 BDAB O=Cc1ccc2nc(-n3cnnn3)sc2c1 257173154 DYCABMUTWZDCDJ-UHFFFAOYSA-N 231.240 1.085 0 40 BDAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]12 261508516 UCZGUPXEYDZQBP-HLTSFMKQSA-N 241.287 1.415 0 40 BDAB Cc1cc(F)ccc1C(=O)/C=C\C(=O)O 95727077 OJRNVDILUGDFTA-PLNGDYQASA-N 208.188 1.958 0 40 BDAB COC(=O)[C@H]1CCCc2cnn(C)c2C1 575425582 SVXZPRPVHRJABF-QMMMGPOBSA-N 208.261 1.088 0 40 BDAB Cc1ccncc1[C@@H](C)NC(=O)C1(C)COC1 679891473 HILRDVUPMAEGAT-SNVBAGLBSA-N 234.299 1.604 0 40 BDAB COc1ccc2oc(C(N)=O)c(C)c2c1 60625637 TUGMOFSSOIZJJQ-UHFFFAOYSA-N 205.213 1.849 0 40 BDAB O=C(O)[C@@H]1C[C@H](SC(F)(F)F)CN1 91252879 OHYLSZZONKTQQP-IMJSIDKUSA-N 215.196 1.055 0 40 BDAB F[C@H]1CCN(Cc2cn3ccnc3s2)C1 894672102 SWIFDXWIUKNIJN-QMMMGPOBSA-N 225.292 1.940 0 40 BDAB c1ccn2cc(CO[C@H]3CCOC3)nc2c1 1888843161 POLIKZSNJMEIOH-NSHDSACASA-N 218.256 1.640 0 40 BDAB COc1cncc(N2CCCCCC2)n1 1889070475 XBQWGXKUMUHAPF-UHFFFAOYSA-N 207.277 1.866 0 40 BDAB CCOC(=O)c1cc(O)c2cn[nH]c2c1 116932269 AQNAIZZBQZIMQW-UHFFFAOYSA-N 206.201 1.445 0 40 BDAB COc1cc2c(cc1OC)C[C@H](N)CC2 29212354 OVSNYLXMTWOUKT-SNVBAGLBSA-N 207.273 1.520 0 40 BDAB in-vitro COc1c(/C=C\CO)cc2c(c1OC)OCO2 16955885 SNICMNWLOMALIJ-ARJAWSKDSA-N 238.239 1.438 0 40 BDAB Cc1cc(CNC(=O)c2snnc2C)on1 19120428 QQZGTXHJWHXIMG-UHFFFAOYSA-N 238.272 1.073 0 40 BDAB CC(C)c1ncc2c(n1)C[C@@H]1CC[C@H]2N1 19454259 KZJGCZHUEZWMEL-WCBMZHEXSA-N 203.289 1.949 0 40 BDAB CC(C)n1cc(CNCCCN(C)C)cn1 163969400 GOEGFONHUXPOFS-UHFFFAOYSA-N 224.352 1.505 0 40 BDAB CC(C)NC(=O)CNC(=O)c1ccccc1F 17301027 XDAKBINSTDCDNP-UHFFFAOYSA-N 238.262 1.080 0 40 BDAB CC(C)NC(=O)c1c[nH]c2ccccc2c1=O 32632745 GVOPDAHBKNEWGV-UHFFFAOYSA-N 230.267 1.666 0 40 BDAB C[C@@H](C(=O)NCc1ccccc1)N1CCOCC1 33040193 AYMBFWRNPKETAW-LBPRGKRZSA-N 248.326 1.024 0 40 BDAB Cc1ccc(C(=O)O)cc1NC(=O)/C=C/C(=O)O 8732333 GDFJRRCRYWMLBN-SNAWJCMRSA-N 249.222 1.273 0 40 BDAB CCCN1CCN(C(=O)c2ccc(C)nc2)CC1 32895458 AMAPEAXZODKAIW-UHFFFAOYSA-N 247.342 1.558 0 40 BDAB O=C(O)c1cc(O)n(-c2ccccc2)n1 100010336 LRSZONKWTDEUSM-UHFFFAOYSA-N 204.185 1.276 0 40 BDAB CNC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 40458886 RKEZLKVIFGEXTI-LBPRGKRZSA-N 248.326 1.495 0 40 BDAB CCC(=O)Nc1cccc(N2CCNC2=O)c1 40535231 SQDFSTHYJBHWIF-UHFFFAOYSA-N 233.271 1.565 0 40 BDAB Oc1nc(-c2ccc3c(c2)OCO3)no1 20848065 PXMVKXFNQDDMAE-UHFFFAOYSA-N 206.157 1.171 0 40 BDAB CC(C)(C)OC(=O)Nc1cn(C2CC2)nn1 1857793461 PMRSNBXXXUQSSQ-UHFFFAOYSA-N 224.264 1.960 0 40 BDAB CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1 45788 NUSRNYHSRDMMQL-UHFFFAOYSA-N 228.635 1.790 0 40 BDAB CCC[C@H](C)C(=O)NC[C@H](C)N(C)C 46275259 PGJSSCNFPGWKFG-UWVGGRQHSA-N 200.326 1.489 0 40 BDAB Cc1ccc(C)c2[nH]c(=O)c(CO)cc12 421647 QQCYWFHNUDCFQV-UHFFFAOYSA-N 203.241 1.637 0 40 BDAB CCCn1nnnc1NC(=O)c1ccc(C)cc1 558381 DFXJGMNWGXLIDC-UHFFFAOYSA-N 245.286 1.644 0 40 BDAB Cn1c(-c2ccc3c(c2)OCO3)cnc1N 873793 IFFMVHLRENHEPF-UHFFFAOYSA-N 217.228 1.398 0 40 BDAB C[C@H]1C(=O)N(C)C(=O)N(C2CCCCC2)C1=O 1609329 QCLPMORXHSWOIF-QMMMGPOBSA-N 238.287 1.376 0 40 BDAB Cc1c2c(cc3c1OCN(C)C3)CN(C)CO2 1686479 LWFGECVKMIGTRJ-UHFFFAOYSA-N 234.299 1.558 0 40 BDAB C[C@H](NCCC(=O)O)[C@@H](O)c1ccccc1 2124319 DDGBWYKIAUAJAT-JOYOIKCWSA-N 223.272 1.173 0 40 BDAB biogenic COc1ccccc1-n1ncc2c(=O)[nH]cnc21 3852461 UHDAZZFIZQOXNT-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB COc1ccc(N(CC(=O)O)N=O)cc1 3954344 MBYDBHKSYFMVSP-UHFFFAOYSA-N 210.189 1.268 0 40 BDAB in-vitro Cc1cnc(C(=O)NCc2cccnc2)cn1 21895981 AKSKAPVXZMXDES-UHFFFAOYSA-N 228.255 1.110 0 40 BDAB O=C(Nc1ncccc1O)c1ccoc1 21901854 XZJJCDKRSGKYBE-UHFFFAOYSA-N 204.185 1.633 0 40 BDAB Cc1nn(-c2ccccn2)c(C)c1CC(=O)O 21955680 ATNQFACEBKQXSB-UHFFFAOYSA-N 231.255 1.511 0 40 BDAB in-vitro O=C(O)CCC[C@@H]1CC[C@@H]2NC(=O)N[C@H]2C1 4428716 LRUOIOPHUZRRFN-VGMNWLOBSA-N 226.276 1.091 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1cn2ccccc2n1 22024425 QUCXOKHKJLGQAV-KOLCDFICSA-N 229.283 1.607 0 40 BDAB CCc1ccc(S(=O)(=O)NC2CC2)cc1 6168826 KDQVXDFDODVWJC-UHFFFAOYSA-N 225.313 1.690 0 40 BDAB Cc1cc(CO)c(C)n1-c1cccnc1 8701641 WIVMFFROLMFCGX-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB O[C@@H]1CCCN(c2ncnc3ccccc23)C1 23198217 IULJBCOUQIIHNG-SNVBAGLBSA-N 229.283 1.591 0 40 BDAB O=C(O)c1ccc(OCc2ncccn2)cc1 54458186 XEYMVIXIGDFQLE-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1ccccc1O 25045722 SROHXEWSDCYFEM-UHFFFAOYSA-N 245.282 1.398 0 40 BDAB Cc1ccnc(OCC(=O)Nc2cc(C)on2)n1 56906967 LZXPFBMNJZYVDI-UHFFFAOYSA-N 248.242 1.099 0 40 BDAB C[C@@H](CC(=O)O)N1CCc2ccccc21 35750823 UPZNECUMVLUHKW-VIFPVBQESA-N 205.257 1.912 0 40 BDAB Cc1ccnc(SC[C@@H]2CCCN2)n1 51332206 GDPGVFXOWMFOIO-VIFPVBQESA-N 209.318 1.629 0 40 BDAB CCC[C@@H](C)NC(=O)N(C)Cc1cnn(C)c1 45117759 DMOSYHNJSVSUER-SNVBAGLBSA-N 238.335 1.750 0 40 BDAB O=C(Cc1cccc(F)c1)NCc1cn[nH]c1 36394800 MGXJDOQUIKOIJY-UHFFFAOYSA-N 233.246 1.408 0 40 BDAB Cc1cc(N)nc2nc(C(F)(F)F)nn12 3308215 JHLAEDYPMUOURZ-UHFFFAOYSA-N 217.154 1.034 0 40 BDAB C[C@H](CN1CCOCC1)NCc1ccccc1 36932948 PRLFOSQAXSIYGJ-CYBMUJFWSA-N 234.343 1.497 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)Nc1ccc(C(=O)O)cc1 13166527 DZLLPMGZWXRTEN-OIBJUYFYSA-N 219.240 1.979 0 40 BDAB in-vitro C[C@@H](CCC(=O)O)NC(=O)c1cccs1 69837607 KZWKKSBASMUNPN-ZETCQYMHSA-N 227.285 1.731 0 40 BDAB O=C(CN1CCCCCC1)NC1CCCC1 14194716 MUXXHBUUVQEJKN-UHFFFAOYSA-N 224.348 1.921 0 40 BDAB O=C(Nc1cccc(F)c1)c1c[nH]cn1 4625669 GRJRCIKYZOHOPC-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB NCc1ccc(OCC(=O)N2CCCCC2)cc1 22217487 HQTJMCITRJQTAB-UHFFFAOYSA-N 248.326 1.537 0 40 BDAB c1ccc2c(c1)CCN(C[C@@H]1CCCN1)C2 19852656 NWJDMSUBAMZDOC-AWEZNQCLSA-N 216.328 1.797 0 40 BDAB CCn1cc(N[C@H](C)C(=O)NCC(C)C)cn1 97377384 QVXQOCFXRVXYHA-SNVBAGLBSA-N 238.335 1.476 0 40 BDAB c1cncc(OC[C@@H]2CCC[C@@]23CNCCO3)c1 306142068 WOOPQBINOMKUFI-GXTWGEPZSA-N 248.326 1.619 0 40 BDAB COC(=O)[C@@H]1CCC(F)(F)C[C@H]1C(=O)OC 34283343 JXWAVHMRZKGHED-RNFRBKRXSA-N 236.214 1.384 0 40 BDAB CCCCN(C)C[C@@H](N)CCSC 39794811 XYXCYZPHXHFOHR-JTQLQIEISA-N 204.383 1.799 0 40 BDAB C1=CN2CCN3C=CC=C4C=CC(=C1)[C@@H]2[C@@H]43 35074912 ORDFWGAFOGXGRA-ZIAGYGMSSA-N 210.280 1.818 0 40 BDAB Cc1cccc(CNC(=O)C2CCN(C)CC2)c1 74707314 RXKDHBQPQBRUBR-UHFFFAOYSA-N 246.354 1.953 0 40 BDAB CCN1CCN(c2cc(C)c(CCO)cn2)CC1 72223642 DIGOFEQNDJLERY-UHFFFAOYSA-N 249.358 1.067 0 40 BDAB COc1cc(C(C)=O)c(OC)c2c1OCO2 34929289 QHZFSMULJWYBIX-UHFFFAOYSA-N 224.212 1.635 0 40 BDAB CCOC(=O)c1cc2ccncc2[nH]c1=O 38887453 ALMKBRIRZWDFGH-UHFFFAOYSA-N 218.212 1.100 0 40 BDAB CCOC(=O)c1nc2cc(F)ccc2nc1O 34506722 GCMGUGKUNDNIMO-UHFFFAOYSA-N 236.202 1.651 0 40 BDAB COC(=O)N1CCO[C@H](c2ccccc2)C1 38569718 YVIORRJBJOGVIJ-NSHDSACASA-N 221.256 1.826 0 40 BDAB CCO[C@H](C)c1nc(Cn2ccnn2)cs1 128050091 PZBXLNGMJRJRBW-MRVPVSSYSA-N 238.316 1.880 0 40 BDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@](C)(O)CN 72207876 ILMUDZBRIUTWHX-BXKDBHETSA-N 246.351 1.245 0 40 BDAB C[C@@H](C(=O)Nc1ccc(F)cc1)N(C)C 75105320 VRMNTHFXQQWGDQ-QMMMGPOBSA-N 210.252 1.714 0 40 BDAB CCCN(C(=O)OCC)[C@H]1CCS(=O)(=O)C1 217389641 SPYGRTBYOLIGMR-VIFPVBQESA-N 249.332 1.042 0 40 BDAB CCOCCOc1cc(C=O)ccc1OC 35085895 PBITWZZNOZDLKY-UHFFFAOYSA-N 224.256 1.923 0 40 BDAB COC(=O)c1cc(N)ccc1COC(C)C 72209173 WOXJCZBBMLHTPH-UHFFFAOYSA-N 223.272 1.980 0 40 BDAB CCOC(=O)c1cc(C(=O)OC)n2ccccc12 36421734 SNQPVEXAXUQCMT-UHFFFAOYSA-N 247.250 1.903 0 40 BDAB N=C1NC(=S)N[C@@H](c2ccccc2Cl)N1 34926920 BGVJBUGEGUOQQS-ZETCQYMHSA-N 240.719 1.341 0 40 BDAB O=c1[nH]ccc2ccn(Cc3ccccn3)c12 71289326 PMPVUCZFGXMMMB-UHFFFAOYSA-N 225.251 1.773 0 40 BDAB COC(=O)[C@H]1CCC(=O)N(Cc2ccco2)C1 218289568 AMYMYLUCRPUWDE-VIFPVBQESA-N 237.255 1.191 0 40 BDAB OC[C@@H](c1ccccc1Cl)N1CCOCC1 70452953 ZAWINDFXRYSXCL-LBPRGKRZSA-N 241.718 1.706 0 40 BDAB CC(C)N(CCN)[C@H](C)c1ccccn1 79421753 POKNJKFRECSUTF-LLVKDONJSA-N 207.321 1.812 0 40 BDAB CCC(=O)N1CCC(c2nccc(C)n2)CC1 72350782 UKHNQKSXMQGMNL-UHFFFAOYSA-N 233.315 1.901 0 40 BDAB COc1c(O)cc(C(F)(F)F)[nH]c1=O 47218612 OZRLWNDCIAEKFD-UHFFFAOYSA-N 209.123 1.108 0 40 BDAB CCOC(=O)[C@]1(C)Oc2ccc(C)cc2NC1=O 45930461 UJHKIYVFDIZARB-CYBMUJFWSA-N 249.266 1.648 0 40 BDAB O=C(O)CCNC(=O)NCC1CCCCC1 40572700 BGOVQUPHLHNHBU-UHFFFAOYSA-N 228.292 1.341 0 40 BDAB CC1=CCC[C@H](C)[C@H]1CN1C[C@@H](O)C[C@H]1CO 191121658 HEAGBAXFHQWYDG-XUXIUFHCSA-N 239.359 1.406 0 40 BDAB Cc1nc([C@H](N)Cc2ccccc2)nn1C 82369643 QPMCMTGSLDRROB-LLVKDONJSA-N 216.288 1.366 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1 82289899 GBHRFYWHAGRHBU-WDEREUQCSA-N 222.215 1.973 0 40 BDAB C[C@H]1CO[C@@]2(CCN(C(=O)c3cccnc3)C2)C1 96071996 BDVYFWBLMGBXHA-RISCZKNCSA-N 246.310 1.723 0 40 BDAB CCOc1cc(C(=O)OC)cc(N)c1C 95095515 TYQZTNFMULOLER-UHFFFAOYSA-N 209.245 1.763 0 40 BDAB CCOC(=O)[C@H]1CS[C@H](c2ccco2)N1 98072838 VLLJFQQDSAQOFZ-VXNVDRBHSA-N 227.285 1.546 0 40 BDAB Cc1nc(-c2ccc(N3CCOCC3)cc2)no1 94992649 OQJRALUIOQNGDA-UHFFFAOYSA-N 245.282 1.882 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@@H](CO)C2 256053175 QJFWKASCHVGSDE-ZRUFSTJUSA-N 241.331 1.918 0 40 BDAB C[C@](O)(c1cnccc1N)C(F)(F)F 256054397 WCGHONGFMNNUJP-ZETCQYMHSA-N 206.167 1.434 0 40 BDAB Cc1c(CNCCCCO)cnn1CC(F)F 256051023 HKHXRKURGDLBQV-UHFFFAOYSA-N 247.289 1.319 0 40 BDAB COc1ncc(NC(=O)CC(C)C)cn1 85471951 CWQPGHAVODKEQL-UHFFFAOYSA-N 209.249 1.470 0 40 BDAB COC(=O)C[C@H]1COc2cccc(OC)c21 260262982 KZYJDOQVKNKGNF-QMMMGPOBSA-N 222.240 1.734 0 40 BDAB CN(C)CCO[C@H]1COCc2ccccc21 377852 GWHIHIWWLVHTFJ-ZDUSSCGKSA-N 221.300 1.836 0 40 BDAB Cc1csc(C(=O)N[C@H]2COC[C@H]2F)c1 585298025 OFUPOESRMVSNDS-SFYZADRCSA-N 229.276 1.523 0 40 BDAB Cc1cccc2nc(N)n(C(C)(C)CO)c12 675081755 KXLSPYQYBDHXOP-UHFFFAOYSA-N 219.288 1.654 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1CO 79031681 SRRXFFKYXKCTOS-CIUDSAMLSA-N 213.277 1.234 0 40 BDAB O=C(O)c1csc(NC(=O)[C@H]2CCOC2)c1 191362400 MTIRNBNQFIRWKQ-LURJTMIESA-N 241.268 1.421 0 40 BDAB COC(=O)[C@H](NCc1ccon1)C(C)(C)C 89621471 WPYYXQAPUFOHJM-VIFPVBQESA-N 226.276 1.352 0 40 BDAB CN(CCCn1ccnc1)Cc1ccncc1 96490567 FJBIXXLBULSNLC-UHFFFAOYSA-N 230.315 1.800 0 40 BDAB C[C@@H]1CNC[C@H](NC(=O)OCc2ccccc2)C1 214852846 GYXWATNYCRQYFI-WCQYABFASA-N 248.326 1.911 0 40 BDAB OC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1 12647816 IBOPBHBOBJYXTD-CMPLNLGQSA-N 209.264 1.511 0 40 BDAB C[C@@H](c1ccccc1)[C@@H]1N[C@@H](C(=O)O)CS1 12954203 XTLKRSWKWLNJDS-JMJZKYOTSA-N 237.324 1.906 0 40 BDAB COc1cc2nc(CCCN)n(C)c2cc1OC 11567876 PRVMTFXPPWYISZ-UHFFFAOYSA-N 249.314 1.482 0 40 BDAB O=C(C1CCC1)N1CC[C@@H](Oc2ccncn2)C1 575606725 RRWVOOGFTOUBBJ-LLVKDONJSA-N 247.298 1.256 0 40 BDAB COC(=O)C(C)(C)NC(=O)Cc1ccccc1C 36395914 XXGMJPQXOBJRFG-UHFFFAOYSA-N 249.310 1.605 0 40 BDAB OCc1noc2c1C[C@@H](NCc1ccoc1)CC2 2055730207 LNQYRZBXVOXOAZ-JTQLQIEISA-N 248.282 1.407 0 40 BDAB Cc1cc(N2C[C@H]3CCCC[C@@]3(CO)C2)ncn1 2086856835 QQXGWABYYALBLG-OCCSQVGLSA-N 247.342 1.774 0 40 BDAB O[C@H]1CCCC[C@H]1N1CCN(C2CCC2)CC1 309982562 GVMGTTQVGPMPSI-KGLIPLIRSA-N 238.375 1.460 0 40 BDAB Cc1ccnc(O[C@@H]2CCC[C@H]2N(C)C)n1 585651831 QTAOAVVCXVJHAE-GHMZBOCLSA-N 221.304 1.647 0 40 BDAB Cc1nn(CC2CCOCC2)c(=O)n1C1CC1 585651686 RQLXJGSFNWQCQG-UHFFFAOYSA-N 237.303 1.115 0 40 BDAB N[C@H](CO)Cc1cccc(C(F)(F)F)c1 44463731 ZAVKZFYOETWTIT-VIFPVBQESA-N 219.206 1.568 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2 100004785 MIOPJNTWMNEORI-XCBNKYQSSA-N 232.301 1.270 0 40 BDAB in-vitro Cc1cc(C(=O)NCCCN2CCCC2)on1 40480777 DSEKGQYJRCBPQS-UHFFFAOYSA-N 237.303 1.199 0 40 BDAB Cc1ncsc1C(=O)N1C[C@H](C)O[C@@H](C)C1 40529592 LYFHZXULKYLIQX-YUMQZZPRSA-N 240.328 1.701 0 40 BDAB C[C@@H](C(N)=O)N(C)CCCOc1ccccc1 29852868 HYQBCBAMNZXWPN-NSHDSACASA-N 236.315 1.261 0 40 BDAB Cc1cccc([C@@H](O)[C@H](O)c2cccc(C)n2)n1 394901 BQACYHPDFUQUCV-ZIAGYGMSSA-N 244.294 1.860 0 40 BDAB O=C(NCc1ccc2c(c1)CCC2)[C@@H]1CCOC1 69354528 JNDPYCNWYSHYIE-CQSZACIVSA-N 245.322 1.828 0 40 BDAB CCc1nc(CN2CCOC[C@H]2C)cs1 46775648 ITQQXHCWIWLDHS-SECBINFHSA-N 226.345 1.926 0 40 BDAB COCc1nsc(N[C@@H](C)[C@H]2CCCO2)n1 91427148 TVMADVADYUYYMO-JGVFFNPUSA-N 243.332 1.664 0 40 BDAB O=C(O)C[C@@H](Nc1ccccc1)C(=O)O 1707322 LUHMZMOENSCJAC-MRVPVSSYSA-N 209.201 1.026 0 40 BDAB in-vitro CCS[C@H](C)c1noc(CNC)n1 79112085 XLVPQUNEQKOZJQ-ZCFIWIBFSA-N 201.295 1.603 0 40 BDAB in-vitro O=C1OCC[C@@]12CCN(Cc1ccccc1)C2 4203334 QPZOFKOCEPRLRF-CQSZACIVSA-N 231.295 1.826 0 40 BDAB COc1ccccc1-c1noc(CO)n1 21951863 SAXDWTZLBSWXQL-UHFFFAOYSA-N 206.201 1.238 0 40 BDAB in-vitro Clc1ccc(Sc2ncn[nH]2)nn1 6221966 DYIZWMUCPJHYGA-UHFFFAOYSA-N 213.653 1.399 0 40 BDAB O=C(NC[C@H]1C[C@@H]2CC[C@H]1C2)N1CCOCC1 6261964 AQUSXSLMNXJCCR-GRYCIOLGSA-N 238.331 1.464 0 40 BDAB C[C@H](Nc1ccc(Cl)cc1)S(=O)(=O)O 6494165 MEKTURKYOOGOFT-ZCFIWIBFSA-N 235.692 1.986 0 40 BDAB Cc1ccc(NC(=O)c2nccnc2N)c(O)c1 22279097 GDCBUNRAVFVDJJ-UHFFFAOYSA-N 244.254 1.325 0 40 BDAB CN1CCN(c2cccc(F)c2N)CC1 37418995 JEBYSTFHAYQSKN-UHFFFAOYSA-N 209.268 1.160 0 40 BDAB COc1ccc2c(c1)sc1nncn12 34067147 VBZWNZIFSFRMTM-UHFFFAOYSA-N 205.242 1.953 0 40 BDAB CCN(CC)C(=O)N1C[C@H]2CC[C@H](C1)N2C 104137261 IGWNZHDOSCBVCM-GHMZBOCLSA-N 225.336 1.227 0 40 BDAB CCN(CC(=O)O[C@H]1CCC[C@H]1OC)C1CC1 108393101 ABERNIQUALUOPF-NEPJUHHUSA-N 241.331 1.581 0 40 BDAB CC[C@@H]1CCCCN1CC(=O)NC(C)C 57828818 ZOLBMLNQTXXNHL-LLVKDONJSA-N 212.337 1.776 0 40 BDAB CC(=O)C(C(C)=O)C(=O)c1ccccc1 100472480 OMACGPVPFPOWGY-UHFFFAOYSA-N 204.225 1.664 0 40 BDAB Cc1cccc(NC(=O)c2cc(C)n(C)n2)n1 27970938 VCPBIYKRJSLPNT-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB CCOC(=O)C1(c2ccc(N)cc2)CC1 117050118 BVVLSEKWJFNCEJ-UHFFFAOYSA-N 205.257 1.864 0 40 BDAB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCO1 408668858 FNCJWQBTSPFUFG-UHFZAUJKSA-N 249.310 1.197 0 40 BDAB O=C(Nc1ccc(F)cc1)N1CCCCN1 59206974 DAIWVKYHHYGEOQ-UHFFFAOYSA-N 223.251 1.958 0 40 BDAB O=C(O)[C@@H](c1ccccc1)N1CCCC1=O 36960405 JEZXSMOLJOXBRE-LLVKDONJSA-N 219.240 1.435 0 40 BDAB CCCNC(=O)[C@H]1CC(=O)Nc2ccccc21 12937651 RZFATJNHQHZYGC-JTQLQIEISA-N 232.283 1.639 0 40 BDAB CCN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1 69515184 PUPWWIZRDLOWCK-SECBINFHSA-N 242.344 1.347 0 40 BDAB COc1ccc(O)c(C(=O)c2cnn(C)c2)c1 48601315 UVIJKMUMCSRSSV-UHFFFAOYSA-N 232.239 1.365 0 40 BDAB Cc1ccc(F)c(NC(=O)c2cn[nH]n2)c1 48890036 GAXFNJVMZDLPNI-UHFFFAOYSA-N 220.207 1.505 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O 39093217 ZBSFLGNSQZRBCS-SSDOTTSWSA-N 203.282 1.671 0 40 BDAB O=C1CCCc2nc(N[N+](=O)[O-])sc21 4113452 WNJVXIPCUJFTSK-UHFFFAOYSA-N 213.218 1.266 0 40 BDAB CCCCCNC(=O)N(C)CCN1CCCC1 69780153 FFAQBNONMCGHQU-UHFFFAOYSA-N 241.379 1.914 0 40 BDAB O=C1O[C@@H](C(=O)O)Cc2ccc(Cl)cc21 5033546 UVKLQENEDYQPHW-MRVPVSSYSA-N 226.615 1.506 0 40 BDAB O=C1N=C(O)[C@@H]2N=NN(c3ccccc3)[C@H]12 5016255 WVJWLJDFVHKEON-SFYZADRCSA-N 216.200 1.108 0 40 BDAB CCc1nc2cc(N)ccc2n1CCCO 13997078 IOTUGHHXSAHNQL-UHFFFAOYSA-N 219.288 1.563 0 40 BDAB CC(C)c1nccc(N2CCOCC2)n1 65541489 DCEKYOPOSQQWPT-UHFFFAOYSA-N 207.277 1.437 0 40 BDAB O=C(COc1ccccc1)N1CCSC1 69972633 GWHLXBWKBHFDNA-UHFFFAOYSA-N 223.297 1.598 0 40 BDAB Cn1nccc1CNCc1cc(F)ccc1F 20354207 BAOJUQMASFSGCO-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB O=Cc1cccc(F)c1N1CCNCC1 14628778 KXYNXHSKLHDOMC-UHFFFAOYSA-N 208.236 1.048 0 40 BDAB Cc1cn2c(Br)cnc2cn1 66322897 ZSUZBYIIQKISEK-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB in-vitro CC(=O)C[C@]1(O)C(=O)Nc2c(C)cccc21 4987954 VAYFBRNVTBXACL-GFCCVEGCSA-N 219.240 1.114 0 40 BDAB CCO[C@H](CN)c1ccc(OC)c(OC)c1 62711891 SGCKJXWTYHNPBC-GFCCVEGCSA-N 225.288 1.740 0 40 BDAB Cc1cccc2c(=O)n(CCC(=O)O)cnc12 7989007 QEQPMWBKEFOMIQ-UHFFFAOYSA-N 232.239 1.180 0 40 BDAB COCCOc1ccc(C2CNC2)cc1 71510427 KNHOJTBZVJSLBX-UHFFFAOYSA-N 207.273 1.399 0 40 BDAB COC(=O)c1cccc2c1O[C@@H](C)C(=O)N2 71789945 GIGQICZQCCFCRQ-LURJTMIESA-N 221.212 1.193 0 40 BDAB Cc1nccc(NC(=O)N[C@@H](C)CO)c1Cl 97096168 UFRPIYIJRHJWSJ-LURJTMIESA-N 243.694 1.546 0 40 BDAB Cc1cnc2c(c1)N(C(=O)[C@@H]1CCCO1)CCO2 95976810 TYRWGPFXJFTSND-NSHDSACASA-N 248.282 1.294 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1OCCO 75110149 NTFOTHWTLWEJBF-PWSUYJOCSA-N 249.310 1.330 0 40 BDAB CCCc1nnc(CN2CCOC[C@H]2C)s1 89960563 IUTJFGKAJUJSSZ-SECBINFHSA-N 241.360 1.711 0 40 BDAB O=C(NC1CC1)c1ccc(Cn2cccn2)o1 28575490 OQNMMMWDHYVMOK-UHFFFAOYSA-N 231.255 1.417 0 40 BDAB COc1ccccc1-c1nn(C)cc1C=O 31885623 JDYHDIHZDWXMKX-UHFFFAOYSA-N 216.240 1.908 0 40 BDAB in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](C)O 72208920 VIKWWQXKCQEMIB-IUCAKERBSA-N 217.309 1.917 0 40 BDAB CNC(=O)c1cnn(-c2ccccc2F)c1C 32903130 GLTYTBFPEZPADW-UHFFFAOYSA-N 233.246 1.679 0 40 BDAB COc1ccc(C2CCN(CC(N)=O)CC2)cc1 72373472 GLEOYWKYFKSKPB-UHFFFAOYSA-N 248.326 1.360 0 40 BDAB COCCCN1CCN[C@H]2CCCC[C@H]21 218828607 VYWZRUFXEWYJCB-NWDGAFQWSA-N 212.337 1.239 0 40 BDAB Cc1cc(=O)[nH]c(-c2ccc(F)cc2)n1 37409011 DXNIKSZCYOCSOP-UHFFFAOYSA-N 204.204 1.884 0 40 BDAB CC(C)NC(=O)c1cc(N)ccc1NC1CC1 225455936 ZNXKFJXRQUPYJM-UHFFFAOYSA-N 233.315 1.981 0 40 BDAB Cc1ccc(N2CCOCC2)c(-n2cnnc2)c1 226280542 MCNIQKZEINPXKK-UHFFFAOYSA-N 244.298 1.412 0 40 BDAB OCCc1cc(Br)ccc1O 84284382 RICVPANHDBWIBW-UHFFFAOYSA-N 217.062 1.690 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1C1CCC1 82355575 QURJTHKDQRBTON-SECBINFHSA-N 203.307 1.211 0 40 BDAB OC[C@H](c1cccnc1)N1CCCCC1 41215097 HHZLWFMZJAHOPV-GFCCVEGCSA-N 206.289 1.601 0 40 BDAB CCC[C@H](C)N1CCCN(CCOC)C(=O)C1 192843710 VJKRDPNZJKYCSF-LBPRGKRZSA-N 242.363 1.356 0 40 BDAB COc1ccccc1[C@H](CNC(=O)C1CC1)OC 96384364 WETPKXIYQCWRQB-ZDUSSCGKSA-N 249.310 1.909 0 40 BDAB CCC[C@H](C(=O)O)N1C[C@@H](C)O[C@H](C)C1 35655743 TVSGFMYHAZMXDV-OPRDCNLKSA-N 215.293 1.349 0 40 BDAB OC[C@H]1CN(CC(F)(F)F)c2ccccc2O1 95414119 BCSLUBZQASXLOH-MRVPVSSYSA-N 247.216 1.809 0 40 BDAB O=C(O)C1(c2ncccc2Br)CC1 96894038 HJQZOZKOVNPBMA-UHFFFAOYSA-N 242.072 1.960 0 40 BDAB COC(=O)[C@@H]1C[C@H](O)CCN1Cc1ccccc1 141587050 VQNGDZGGEIMHTE-OLZOCXBDSA-N 249.310 1.185 0 40 BDAB O=C(O)C[C@H](NCC1CCCCC1)C(=O)O 95863245 LRHRBICYYGCKLQ-VIFPVBQESA-N 229.276 1.084 0 40 BDAB CCn1nccc1CNc1c(C)cnn1C 256054532 WSHJONVKTHRIII-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CCOc1cc(CNC(=O)C(F)F)ccc1O 252484519 FYOOXPLEZAFMFF-UHFFFAOYSA-N 245.225 1.672 0 40 BDAB Cn1cnc2c(C(=O)N[C@H]3CC3(C)C)ccnc21 286557132 DMVJKTYAXXHKIB-VIFPVBQESA-N 244.298 1.497 0 40 BDAB CCC1=NN(C[C@@H]2CCSC2)C(=O)C1 634629585 XNWZAPTXMNYLNF-QMMMGPOBSA-N 212.318 1.738 0 40 BDAB CCCC(=O)NCc1nn(C)c2c1CCCC2 96099085 AMCZMJYZWMSUHU-UHFFFAOYSA-N 235.331 1.715 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CN 84237644 JXSABJPGAQYNHM-VHSXEESVSA-N 228.336 1.838 0 40 BDAB CSCCCNC1CCN(C)CC1 97150290 ASTBISGPXATTJW-UHFFFAOYSA-N 202.367 1.423 0 40 BDAB in-man CCOC(=O)C(=O)[C@@H]1C(=O)C(C)(C)C[C@H]1C 100019012 VWHIMBJTHCMOOC-HTQZYQBOSA-N 226.272 1.370 0 40 BDAB CC[C@](C)(CC(=O)OC)NCc1ccon1 89942039 NIYNOLZLFZORMJ-LLVKDONJSA-N 226.276 1.496 0 40 BDAB CCOc1cc(N[C@H](C)[C@@H]2CCOC2)ncn1 97095805 YGZFPPBIYUXFRR-NXEZZACHSA-N 237.303 1.712 0 40 BDAB Cc1nc2c(NC3CCNCC3)cccn2n1 1908509089 FHWTXGCXSUZLMO-UHFFFAOYSA-N 231.303 1.202 0 40 BDAB CC(C)C(=O)N1N=CC[C@@]1(O)c1ccccc1 5380272 AABFFPXDKYZIPL-CYBMUJFWSA-N 232.283 1.706 0 40 BDAB CCc1cccc2cc(CO)c(=O)[nH]c12 11727928 WLEIDPKQFUYROT-UHFFFAOYSA-N 203.241 1.583 0 40 BDAB CC(=O)c1ccc(O)c(/C=C2/CCOC2=O)c1 12402962 ZJZBRSXUNGZMGF-YFHOEESVSA-N 232.235 1.925 0 40 BDAB CCOC(=O)c1c[nH]c(C(=O)OCC)c1O 13535099 KWHFWZYOSZUAGJ-UHFFFAOYSA-N 227.216 1.074 0 40 BDAB Cc1ccc([C@@]23CCC(=O)N2CCCN3)cc1 19947318 DPSRYRXQCPOXJJ-CQSZACIVSA-N 230.311 1.764 0 40 BDAB Cc1cn[nH]c1[C@@H]1CCN(CC2CC2)C1 205689772 BZYJPJQGIZGTFJ-LLVKDONJSA-N 205.305 1.917 0 40 BDAB CSCC[C@@H](O)CNC(=O)CC1CCCC1 1888843082 SHBICDXVYHVNKU-LLVKDONJSA-N 245.388 1.797 0 40 BDAB Cc1cc(C(=O)NC2CCNCC2)c(C)o1 19257404 SBYUTWUXYVWSST-UHFFFAOYSA-N 222.288 1.378 0 40 BDAB in-vitro O=C(CNC(=O)c1ccco1)Nc1ccccc1 6402636 PIRGSCBGMQHUPL-UHFFFAOYSA-N 244.250 1.648 0 40 BDAB COC[C@H](C)NC(=O)c1cc(C)oc1C 27470911 PVDVDVRXJZFPMX-ZETCQYMHSA-N 211.261 1.661 0 40 BDAB Cc1cc(C)c(CNC(=O)c2ccoc2)c(=O)[nH]1 12935278 BMVSWGOVDSDMIF-UHFFFAOYSA-N 246.266 1.515 0 40 BDAB O=C1NCCC12CCN(Cc1ccco1)CC2 96046686 MOTTXYLJIMKUKK-UHFFFAOYSA-N 234.299 1.382 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3[C@@H](N)CC[C@H]3C2)cn1 185125072 JIGUSZOSIJAUIY-XQQFMLRXSA-N 245.326 1.199 0 40 BDAB C[C@H](F)CCSc1nnc(N)s1 307957270 RZEUPVCYOHGFSP-BYPYZUCNSA-N 207.299 1.961 0 40 BDAB COc1ccc(C)cc1NC(=O)C(=O)NC1CC1 5250879 LGNNIZXPEDCVJB-UHFFFAOYSA-N 248.282 1.221 0 40 BDAB N[C@@H]1CCc2onc(C(=O)NC3CCCC3)c2C1 2055738674 IXFZZNWFMLUYJT-MRVPVSSYSA-N 249.314 1.163 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)c1nccc2ccccc12 585298389 UYUHXHVWDGYSFD-NWDGAFQWSA-N 242.278 1.488 0 40 BDAB Cc1ccc(CN2CCC[C@@H]([C@@H](C)O)C2)nc1 97095390 RPEBZGZNPBHAER-CHWSQXEVSA-N 234.343 1.983 0 40 BDAB C[C@@H](NC(=O)N1CCCc2ccccc21)C(=O)O 36580002 ARPNHZZUYBZAPM-SECBINFHSA-N 248.282 1.622 0 40 BDAB C[C@H]1CN(CCOc2ccccc2F)CCO1 40479458 ULJBBWSIUZKTTG-NSHDSACASA-N 239.290 1.925 0 40 BDAB N[C@@H](Cc1c(F)ccc(F)c1F)C(=O)O 113740 DRQCAEOUDQSPEF-ZETCQYMHSA-N 219.162 1.058 0 40 BDAB Cc1cc(N)nc(SCCCN(C)C)n1 2601114 WPPGHTJNDBHMKD-UHFFFAOYSA-N 226.349 1.411 0 40 BDAB CCOc1cccc(NC(=O)[C@@H]2CCCO2)n1 76093403 BOIVMMBZCXNGIA-VIFPVBQESA-N 236.271 1.598 0 40 BDAB CC(=O)CCn1ncc(Cl)c(Cl)c1=O 1623188 LLXUEGJIPKJKFS-UHFFFAOYSA-N 235.070 1.529 0 40 BDAB CCc1c(OC)cc(OC)c(OC)c1O 1641588 UJGXLMNVOZKHOH-UHFFFAOYSA-N 212.245 1.980 0 40 BDAB CCCC[C@@]1(c2ccc(O)cc2)NC(=O)NC1=O 2047092 FEUXQPATFAVTMG-ZDUSSCGKSA-N 248.282 1.617 0 40 BDAB CNc1ncnc2c1ncn2[C@@H]1CCCCO1 2048259 DJWPOVBAOAZKCB-QMMMGPOBSA-N 233.275 1.567 0 40 BDAB O=C1COc2ccc(-c3cc[nH]n3)cc2N1 2548744 YISSJSZHERSKRB-UHFFFAOYSA-N 215.212 1.408 0 40 BDAB CCn1nccc1C(=O)N1CCCC[C@@H]1C 2780783 QYUBJOLSZBYBHL-JTQLQIEISA-N 221.304 1.918 0 40 BDAB CC(C)N1C(=S)SC(C)(C)[C@@H]1NO 533839 JGVDNIILAAFPRK-ZCFIWIBFSA-N 220.363 1.812 0 40 BDAB CCN(CC)C(=O)Cn1nc(C)cc1C 53160041 OQNIBVDLLHMTCA-UHFFFAOYSA-N 209.293 1.368 0 40 BDAB C[C@H]1CN(c2ccc(CN)cn2)C[C@@H](C)O1 22144018 DKOOGSOFRGBDJP-AOOOYVTPSA-N 221.304 1.154 0 40 BDAB in-vitro CCCC(=O)NC[C@@H](C(C)C)N1CCOCC1 42027533 CCEVXKSKCROBHV-LBPRGKRZSA-N 242.363 1.260 0 40 BDAB COc1ccccc1[C@H](O)CNC(C)C 12359667 RLJUZSQHQRIUSG-LLVKDONJSA-N 209.289 1.727 0 40 BDAB in-vitro CNC(=S)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 102971875 YUXXYTLPJKIVSN-ZYUZMQFOSA-N 212.362 1.905 0 40 BDAB CCOC(=O)c1ccccc1OC[C@H]1CCNC1 42771211 JXZWKAYSTNVHIQ-NSHDSACASA-N 249.310 1.852 0 40 BDAB C[C@@H](C(=O)O)N(C)CCOc1ccccc1F 54070658 VDIMEVGNZWBWKS-VIFPVBQESA-N 241.262 1.609 0 40 BDAB CC(C)(C)c1cnc(Cn2cc(CCO)cn2)o1 97115072 YUJORMRYCJZVIJ-UHFFFAOYSA-N 249.314 1.752 0 40 BDAB CN1CCN(c2nc3ccc(O)cc3s2)CC1 26424214 UJFKIVLGRQRTJL-UHFFFAOYSA-N 249.339 1.754 0 40 BDAB Nc1nnc(Cc2ccc3c(c2)OCCO3)o1 26423882 OSQYCHOACAIRME-UHFFFAOYSA-N 233.227 1.014 0 40 BDAB in-vitro C[C@H]1C[C@@H](C)CN(Cn2ncn(C)c2=S)C1 3258229 FATKEDMXBKALTO-AOOOYVTPSA-N 240.376 1.886 0 40 BDAB CCc1nc2n(n1)C[C@@H](Nc1cnccn1)CC2 108948427 IILRHAFYPIYCIG-VIFPVBQESA-N 244.302 1.057 0 40 BDAB COc1ccc(C(N)=S)c(OC)c1OC 21963590 KBXUOHZHHFXVDI-UHFFFAOYSA-N 227.285 1.347 0 40 BDAB C[C@@H](Oc1cccc(N)c1)C(=O)NC1CC1 20388309 VAZNEXZLAYBDKB-MRVPVSSYSA-N 220.272 1.315 0 40 BDAB FC(F)(F)c1ccnc(Nc2cn[nH]c2)n1 36398200 BFLFMCBYWPAMTM-UHFFFAOYSA-N 229.165 1.962 0 40 BDAB Cc1nccc2c1[C@@](O)(C(F)(F)F)NC=N2 36559052 KBLATZAIDDVEMT-MRVPVSSYSA-N 231.177 1.360 0 40 BDAB CCC(=O)N(CCO)Cc1ccccc1 11638248 HJJRTXLFOPVMAI-UHFFFAOYSA-N 207.273 1.418 0 40 BDAB OCCOC(C(F)(F)F)C(F)(F)F 2540463 HBEFIVLAGLFQET-UHFFFAOYSA-N 212.089 1.489 0 40 BDAB in-vitro O=C(N1CCOCC1)C1(c2ccccc2)CC1 12978743 UTYHMLVTRWQNAQ-UHFFFAOYSA-N 231.295 1.577 0 40 BDAB COCCOc1ccc(NS(C)(=O)=O)cc1 70254625 YWBNXESVPBKWNZ-UHFFFAOYSA-N 245.300 1.083 0 40 BDAB c1ccc(CN2CCC[C@@H]2Cn2cncn2)nc1 69621044 NERWBFUPQAYQQH-CYBMUJFWSA-N 243.314 1.338 0 40 BDAB C[C@H]1N(CC(N)=O)c2ccccc2C1(C)C 3999681 NCMIVRDOIIUJHC-SECBINFHSA-N 218.300 1.658 0 40 BDAB biogenic C[C@@H](OC(=O)c1c[nH]c2ccccc12)C(N)=O 5136979 GUOVPVJZAINEBT-SSDOTTSWSA-N 232.239 1.199 0 40 BDAB O=S(=O)(c1cc(F)cc(F)c1)N1CCCC1 39975130 NCQOWONSMIJLSL-UHFFFAOYSA-N 247.266 1.749 0 40 BDAB COCCN1CCN(CC2CCCC2)C[C@@H]1C 69819146 YRUPTAMBKFTWQY-ZDUSSCGKSA-N 240.391 1.829 0 40 BDAB O=C1C[C@]2(CCN=N2)C(=O)N1c1ccc(F)cc1 4936840 KNKIHHVGRFGGFQ-GFCCVEGCSA-N 247.229 1.684 0 40 BDAB CCOc1ccccc1C(=O)N1CCN[C@H](C)C1 67799738 MAXOMCYWUDOXGE-LLVKDONJSA-N 248.326 1.519 0 40 BDAB Cc1cc(C(=O)NCc2ccncc2)no1 7367644 DJYLIPXCOVRWFS-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB O=C(Nc1cccc(O)c1)[C@@H]1CCCCCN1 80998207 WMRIJAGHIALTKF-LBPRGKRZSA-N 234.299 1.863 0 40 BDAB C[C@H]1Oc2ccc(NC(=O)C3CC3)cc2NC1=O 8015519 OZBPZAQVLDNPKW-SSDOTTSWSA-N 246.266 1.755 0 40 BDAB CC(C)(N)C(=O)N1CCCc2ccccc21 19672528 GMCINAFAVZGFTB-UHFFFAOYSA-N 218.300 1.703 0 40 BDAB COC(=O)Cc1sccc1C(=O)OC 83298491 CZVXRIPCFBZBGR-UHFFFAOYSA-N 214.242 1.250 0 40 BDAB in-vitro Cc1ccoc1C(=O)N1CCCC[C@@H]1[C@@H](C)O 97232730 TZBKUKWIFITDMR-GHMZBOCLSA-N 237.299 1.964 0 40 BDAB CN(C)S(=O)(=O)c1cc2ccccc2o1 71780441 GHERYXXKQBAKDA-UHFFFAOYSA-N 225.269 1.683 0 40 BDAB CCc1nsc(NCc2ccnn2C)n1 83668876 FUMORDQGYOADDG-UHFFFAOYSA-N 223.305 1.446 0 40 BDAB CCCNC(=O)Nc1cc(CC)nc(C)n1 95460715 VEXZLMOYWFUPPL-UHFFFAOYSA-N 222.292 1.879 0 40 BDAB NC(=O)N1CCN(CCCc2ccccc2)CC1 89830507 DTEDWVQEUJQAEZ-UHFFFAOYSA-N 247.342 1.316 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1nc2c(s1)COCC2 75442468 FODJUYCEWXMXHO-BQBZGAKWSA-N 238.312 1.810 0 40 BDAB CC[C@](C)(CC(=O)OC)NCc1noc(C)n1 89942041 SWCUBXJMBICVAG-LLVKDONJSA-N 241.291 1.199 0 40 BDAB CC(C)[C@H](NCc1ccccc1)C(N)=O 39149384 CSDMAPGPCQYXCM-NSHDSACASA-N 206.289 1.286 0 40 BDAB Cn1ncc(CN)c1COC1CCCC1 408715721 CXJDURQXBSAYEJ-UHFFFAOYSA-N 209.293 1.338 0 40 BDAB CCN(CCO)c1ccc(N)cc1Cl 37897169 BDUKLCSYOHPGBG-UHFFFAOYSA-N 214.696 1.741 0 40 BDAB O=C(O)[C@H]1C[C@H](O)c2cc(Cl)ccc2O1 38541105 AXMORFSBDKDFHD-IONNQARKSA-N 228.631 1.609 0 40 BDAB Brc1cnc(N2CCCCC2)nn1 521401435 SJNHWNMQSBCEKA-UHFFFAOYSA-N 243.108 1.624 0 40 BDAB CC[C@H](NN)[C@H](C)OCc1ccccc1 34599982 FSVROTJLGHZEMC-JQWIXIFHSA-N 208.305 1.834 0 40 BDAB CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)N 79420291 LSJMMJCEGWNIGU-NSHDSACASA-N 220.316 1.691 0 40 BDAB COC(=O)Cc1cc(C(F)(F)F)nn1C 35962757 PNBQCQVFODCFRR-UHFFFAOYSA-N 222.166 1.154 0 40 BDAB CC(C)C(=O)N1CCC[C@]2(CCCNC2)C1 33426539 NHJPGOCEGTUKLG-ZDUSSCGKSA-N 224.348 1.635 0 40 BDAB COCCN(CC(=O)OC)[C@@H]1C=CCCC1 79311707 RVBIZFJHWGOZEW-LLVKDONJSA-N 227.304 1.217 0 40 BDAB CCN(CC)C(=O)c1c(C)nn(C)c1C 28227974 IMZKCYLBYNKJMS-UHFFFAOYSA-N 209.293 1.519 0 40 BDAB COc1ccc([C@H](O)CCN(C)C)cc1 39395710 UFWCBIPCLNOWPY-GFCCVEGCSA-N 209.289 1.680 0 40 BDAB O=C1Cc2nc(C(F)(F)F)ccc2N1 39075366 GGNWVODDZFVOMT-UHFFFAOYSA-N 202.135 1.595 0 40 BDAB COc1ccc([C@@H]2CC[C@H](CO)N2)cc1 213517869 MMWBYNKOFUNQKW-PWSUYJOCSA-N 207.273 1.481 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)[C@H](C)N 72208285 FPKGPEIWGVFPBT-ONGXEEELSA-N 206.289 1.254 0 40 BDAB CNC(=O)[C@H]1Cc2cc(Cl)ccc2N1 217551092 MKOLSOXLLJNASD-SECBINFHSA-N 210.664 1.423 0 40 BDAB CC(C)[C@@H](C)C(=O)NCCc1cncn1C 225403979 TYCQYCGLYAANQY-SNVBAGLBSA-N 223.320 1.371 0 40 BDAB CCC[C@H](C)NC(=O)c1c(C)nn(C)c1C 225885053 UXZRPRUATPXCSP-QMMMGPOBSA-N 223.320 1.955 0 40 BDAB CCCN1Cc2nc(N3CCCC3)ncc2C1=O 46088890 HDPUGWXPTSHRKF-UHFFFAOYSA-N 246.314 1.443 0 40 BDAB CC(C)c1nc([C@H](N)c2ccccc2)n[nH]1 41058534 HRAFWOQXOVNDHY-SNVBAGLBSA-N 216.288 1.976 0 40 BDAB COc1cc(N)cc(Cl)c1N(C)C 45958866 PEZIDBVZWTYAMH-UHFFFAOYSA-N 200.669 1.997 0 40 BDAB O=C(O)c1cn(Cc2ccccn2)cn1 82531825 DOABLSXWJCSOCB-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB Cc1nc(/C=C/C(=O)O)n2ccccc12 84818184 WZJXYGPJALGHPJ-AATRIKPKSA-N 202.213 1.741 0 40 BDAB CON(C)C(=O)c1c(Cl)ncnc1Cl 91294591 RLGHWFQLNMTSKO-UHFFFAOYSA-N 236.058 1.417 0 40 BDAB COC(=O)/C(Br)=C1/CCCO1 90512538 XFBFBSCUULNOJG-AATRIKPKSA-N 221.050 1.576 0 40 BDAB CCC1(CN2C(=O)N(C)C(C)(C)C2=O)COC1 335009475 NMOSJYLHOQYRDW-UHFFFAOYSA-N 240.303 1.086 0 40 BDAB Brc1noc(-c2ccccn2)n1 95098321 HZEFGJRXJQIKEU-UHFFFAOYSA-N 226.033 1.894 0 40 BDAB N[C@@H]1CCN(c2cc3c(nn2)CCCCC3)C1 96516144 DPBVQDSRDQCVND-LLVKDONJSA-N 232.331 1.283 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(F)cc1 242390145 AAMDSQYMUNGGNR-RYUDHWBXSA-N 237.274 1.644 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(F)cc1 242390144 AAMDSQYMUNGGNR-NWDGAFQWSA-N 237.274 1.644 0 40 BDAB CO[C@@H](C(=O)Nc1nccc(C)n1)C1CC1 252484057 FNBVMKJHHIJHHB-SECBINFHSA-N 221.260 1.149 0 40 BDAB c1cc2c(C[C@@H]3CNCCOC3)nccn2c1 257198090 SJKIHVBQCCKKDU-LLVKDONJSA-N 231.299 1.113 0 40 BDAB CCn1nc(C(=O)O)cc1OC1CCCC1 256053057 PUUUYCJYKONIFY-UHFFFAOYSA-N 224.260 1.923 0 40 BDAB COc1ccc(C(=O)CCO)cc1Cl 13386345 XZIBDEIZAVKZMW-UHFFFAOYSA-N 214.648 1.914 0 40 BDAB COC[C@@H](C)N1Cc2ccc(O)cc2C1 625727454 XNIKEVWKBZVGGU-SECBINFHSA-N 207.273 1.743 0 40 BDAB CN(C)c1nc(N2CCSCC2)ncc1F 575603306 CVHZRVYLXLNYMK-UHFFFAOYSA-N 242.323 1.235 0 40 BDAB Cc1cnc(C(=O)NCc2cnoc2C)cn1 575605187 NYTHBSGKTKFHMI-UHFFFAOYSA-N 232.243 1.011 0 40 BDAB COc1ccccc1Oc1cncnc1O 685936175 IURVOERCSHBDQO-UHFFFAOYSA-N 218.212 1.983 0 40 BDAB N[C@@H](C(=O)OCc1ccccc1)C1CC1 54523997 NDUPTNITUSFMPF-LLVKDONJSA-N 205.257 1.467 0 40 BDAB CC(C)=CC(=O)NC(C)(C)C(C)(C)C(=O)O 83643854 XNTAVMUSNYJZFR-UHFFFAOYSA-N 227.304 1.958 0 40 BDAB COC1C[C@@H]2CC[C@H](C1)N2C(=O)C1CCC1 585319829 VXHIWVMMIQXICX-FOSCPWQOSA-N 223.316 1.955 0 40 BDAB COCCN(C)[C@@H](CCO)c1ccccc1 75897938 PAROBHQWJUAYKU-ZDUSSCGKSA-N 223.316 1.688 0 40 BDAB COC[C@@H](NCc1ncc(C)o1)C1CC1 97373819 BJFODIJRYDRFFR-SNVBAGLBSA-N 210.277 1.498 0 40 BDAB COC(CN1CCc2cccc(F)c2C1)OC 225451897 LVIJHHUVLCDIHJ-UHFFFAOYSA-N 239.290 1.803 0 40 BDAB COc1ccccc1N1[C@@H](C)CNC[C@@H]1C 11632703 PMERMTHNCBOXDU-QWRGUYRKSA-N 220.316 1.882 0 40 BDAB O=C1NN=C2CCCCCC[C@@]12Cl 5413456 XTRGHGIEDKYHCX-VIFPVBQESA-N 200.669 1.804 0 40 BDAB Cc1cc(C)c(CNC(=O)C(C)(C)C)c(=O)[nH]1 12920446 HINQYYOZZWQBKA-UHFFFAOYSA-N 236.315 1.654 0 40 BDAB CC[C@@H](C)NC(=O)N[C@@H](C)[C@@H]1CCCO1 13746270 QPPUIBBAACXHPI-UTLUCORTSA-N 214.309 1.652 0 40 BDAB Oc1ccc(CN2CCOCC2)cc1Cl 168988534 OSQDDIKHPFHKMW-UHFFFAOYSA-N 227.691 1.878 0 40 BDAB C[C@H]1CN(c2ccc(C3CC3)nn2)C[C@H](C)O1 1166966649 HSUPYWGSRMJKOC-UWVGGRQHSA-N 233.315 1.968 0 40 BDAB O=C(OC[C@@H]1CCC=CO1)[C@H]1CCC=CO1 394874 OPRHFGGPAJOHSF-WDEREUQCSA-N 224.256 1.915 0 40 BDAB in-vitro COc1cccc(CNc2nccc(C)n2)n1 83357327 HGROMTRRXGHEJZ-UHFFFAOYSA-N 230.271 1.801 0 40 BDAB O=C(O)[C@H]1CCN(c2cccc(F)c2)C1=O 11891049 XQEDUGVQBLEGBL-VIFPVBQESA-N 223.203 1.263 0 40 BDAB CC(C)N1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccn1 40162959 YKPGTPDRMJJFDN-CABZTGNLSA-N 248.282 1.464 0 40 BDAB biogenic CC[C@H](C)CNCc1nnc2ccccn12 20185702 AGMCBPVDOSESCL-JTQLQIEISA-N 218.304 1.865 0 40 BDAB COCCCNC(=O)c1cc(F)ccc1OC 40487988 OAVIYEVWOHGNHY-UHFFFAOYSA-N 241.262 1.601 0 40 BDAB CN1CCc2nn(-c3ccccc3)c(N)c2C1 20387105 XOOPXXBKIHIAQC-UHFFFAOYSA-N 228.299 1.442 0 40 BDAB C[C@@H](C(=O)N(C)c1ccccc1)S(C)(=O)=O 40527787 MMUYPJOOZAELFP-VIFPVBQESA-N 241.312 1.083 0 40 BDAB CCc1ccc(C(=O)N[C@@H](C)C(=O)N(C)C)o1 40534138 HBCYSMDIUMVHNY-QMMMGPOBSA-N 238.287 1.049 0 40 BDAB CSc1nc2nc(C)c(C)nc2c(=O)n1C 339435 BIQMYFLCQYURON-UHFFFAOYSA-N 236.300 1.062 0 40 BDAB O=C(O)CCC(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2 500154 JSLHQOQJMVNMBF-DJLDLDEBSA-N 212.245 1.583 0 40 BDAB CCc1oc(C(=O)O)cc1CN1CCOCC1 814649 RVBGZXGBRRABJE-UHFFFAOYSA-N 239.271 1.372 0 40 BDAB CC(C)CCC1C(=O)N(C)C(=O)N(C)C1=O 1716686 UXTWCUZROXOWIR-UHFFFAOYSA-N 226.276 1.089 0 40 BDAB CCc1noc(CSc2nncs2)n1 32905135 QCPISQQGJPRRHK-UHFFFAOYSA-N 228.302 1.776 0 40 BDAB Cc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1 4753488 WQZFOVDCSDJLFM-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB C[C@H](CC(=O)O)NC(=O)C1CCCCCC1 53713452 UGRRGOHTTZVEKN-SECBINFHSA-N 227.304 1.936 0 40 BDAB CN1CCCN(CC[C@@H]2CCCNC2)CC1 51918916 KYWJTCUABCJGMW-ZDUSSCGKSA-N 225.380 1.014 0 40 BDAB O=C(O)c1nccnc1NC[C@H]1CCCOC1 54529099 KKPGOINICIARBC-MRVPVSSYSA-N 237.259 1.013 0 40 BDAB CONC(=O)c1cc(Cl)ccc1OC 24828426 IOZRHXRICUZHQP-UHFFFAOYSA-N 215.636 1.640 0 40 BDAB NC(=O)[C@H]1CCCC[C@H]1NCc1cccnc1 97113832 PAFZDPYUOHVBSR-NWDGAFQWSA-N 233.315 1.215 0 40 BDAB O=C(Nc1cn[nH]c1)c1ccc(F)c(F)c1 35238452 PTYHOEDEQBYRRJ-UHFFFAOYSA-N 223.182 1.940 0 40 BDAB CCOC(=O)c1c(O)[nH]c2nc(C)ccc2c1=O 26392053 MLQCLABPIVHEMX-UHFFFAOYSA-N 248.238 1.114 0 40 BDAB CCOC(=O)[C@@H]1CNCC[C@@H]1c1ccccc1 26500782 KKESSUGZTMZMJU-CHWSQXEVSA-N 233.311 1.943 0 40 BDAB CCNc1nc(C2CC2)nc2c(C)nn(C)c12 57356036 ZLAYXRJQASNFDD-UHFFFAOYSA-N 231.303 1.981 0 40 BDAB Cn1cc(C(=O)C(=O)Nc2cccc(F)c2)cn1 58172432 JZYNJEGWDGYMPG-UHFFFAOYSA-N 247.229 1.381 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N(CCO)Cc1ccccc1 48132676 XHBDBGMLIVULNJ-DGCLKSJQSA-N 233.311 1.664 0 40 BDAB O=C(O)[C@@H]1CCN(CCCOc2ccccc2)C1 62134191 TZNPDCFMGQYGDJ-GFCCVEGCSA-N 249.310 1.862 0 40 BDAB CCn1cc(CNCc2cnn(C)c2)c(C)n1 20349841 FTBRFKBMCNVVSQ-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB NC(=O)CN1CCC[C@H]1c1ccccc1 10310873 VDULILNKJGUCOM-NSHDSACASA-N 204.273 1.309 0 40 BDAB CCn1ccc(C(=O)Nc2cccc(N)c2)n1 2537573 QIWMQPXHZCKANY-UHFFFAOYSA-N 230.271 1.738 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CO)C1 2579377 VZZBOERLWPQMCJ-DTWKUNHWSA-N 215.293 1.672 0 40 BDAB in-vitro O=C(O)c1coc(NC(=O)c2cccs2)n1 38478248 OXDYMXPHULWZSG-UHFFFAOYSA-N 238.224 1.687 0 40 BDAB C[C@@H]1CCCN(C(=O)C[C@H]2CCCCN2)C1 20597489 IBOQKOXRFNFTOA-VXGBXAGGSA-N 224.348 1.777 0 40 BDAB O=C(Nc1nccs1)c1ncccc1O 13521891 WSWKSTZDYDQRIZ-UHFFFAOYSA-N 221.241 1.496 0 40 BDAB COc1cc(CN)ccc1OC(F)F 4206993 ZWAKVWRYSDUYIZ-UHFFFAOYSA-N 203.188 1.755 0 40 BDAB in-vitro N[C@]1(C(=O)O)C[C@H]1c1ccccc1Cl 62712976 AEVYINNWPVDCNX-OIBJUYFYSA-N 211.648 1.609 0 40 BDAB CCn1nccc1CN(C)C(=O)C(C)C 28219251 SNMQZQPADFRUBH-UHFFFAOYSA-N 209.293 1.517 0 40 BDAB CNC1=NN=C(c2cccc(OC)c2)CS1 6228525 XYYXMKNNJIYJMD-UHFFFAOYSA-N 235.312 1.722 0 40 BDAB NCc1ccc(N2CCCCC2=O)cc1 19414971 IGFLLQNIGPBMTN-UHFFFAOYSA-N 204.273 1.662 0 40 BDAB in-vitro CN1C(=O)Cc2cccc(Br)c21 84016831 IJTCWHCJVADLDZ-UHFFFAOYSA-N 226.073 1.968 0 40 BDAB CSCCC(=O)Nc1nccs1 6578534 YNJHCHXPVLJHQB-UHFFFAOYSA-N 202.304 1.835 0 40 BDAB OC[C@H](O)CN[C@H]1CCCc2ccccc21 6535924 FDPXMOAOGJCTDU-YPMHNXCESA-N 221.300 1.007 0 40 BDAB CC(C)(C)C(=O)N[C@H]1C(=O)Nc2ccccc21 5640890 UENCGZRYFUMJTB-SNVBAGLBSA-N 232.283 1.842 0 40 BDAB COc1cc(OC)c(OC)cc1CCC(=O)O 14818019 UGHPWKLKDZLPNM-UHFFFAOYSA-N 240.255 1.730 0 40 BDAB biogenic Cc1cccc([C@@H]2CCCN2C(=O)CN)c1C 83932533 KIUKGRUGYWXFOF-ZDUSSCGKSA-N 232.327 1.926 0 40 BDAB C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2NC1=O 8015524 OZBPZAQVLDNPKW-ZETCQYMHSA-N 246.266 1.755 0 40 BDAB COC(=O)C[C@@H]1COCCN1Cc1ccccc1 16696997 NDALEGUOVNXIKT-CYBMUJFWSA-N 249.310 1.451 0 40 BDAB CC1CCN(C(=O)CS[C@H](C)CO)CC1 96430369 XAFCETCVHXMHQF-SNVBAGLBSA-N 231.361 1.359 0 40 BDAB CCc1cc(NCc2c[nH]nc2C)nc(C)n1 88760182 GWNFMDINWUZJDT-UHFFFAOYSA-N 231.303 1.991 0 40 BDAB CC1=C(C(=O)NCc2c(C)n[nH]c2C)CCCO1 89522797 OUCFBTLHAPUJPV-UHFFFAOYSA-N 249.314 1.727 0 40 BDAB CN[C@H]1CCCN(C(=O)c2ccncc2F)C1 86316765 DCBUXTUHVIWBDB-VIFPVBQESA-N 237.278 1.045 0 40 BDAB NC[C@@H](N)c1ccccc1C(F)(F)F 35677108 OEIJOMZGRVVYHM-MRVPVSSYSA-N 204.195 1.664 0 40 BDAB CCn1ncc(-c2cc(CN)on2)c1C 35655516 VPIYELMJJQEAFL-UHFFFAOYSA-N 206.249 1.325 0 40 BDAB N[C@@H](C(=O)O)c1ccc(-c2ccccn2)cc1 35633155 OIRSFXGWRBEMNE-GFCCVEGCSA-N 228.251 1.833 0 40 BDAB O=C1C[C@H](c2ccccc2Cl)n2ncnc2N1 72175520 DKVDOVRICZQPOY-SECBINFHSA-N 248.673 1.863 0 40 BDAB CC(C)C(=O)N1CCCC[C@@H]1CC(=O)O 38025531 SPBVTRRECKJXJO-SECBINFHSA-N 213.277 1.498 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ccnc(N)n1 72381418 KNMWWCZBYYLBNM-SNVBAGLBSA-N 220.276 1.132 0 40 BDAB Nc1ccc(N2CCCC2)c(-n2cnnc2)c1 70461810 SEOJLDCZPJEIQO-UHFFFAOYSA-N 229.287 1.450 0 40 BDAB CN1CCC[C@@H]1c1ccc(N2CCOCC2)cn1 72374368 KUIQRYLONPCFSO-CQSZACIVSA-N 247.342 1.685 0 40 BDAB COc1ccc(C[C@@H](N)CC(=O)O)cc1 44197476 GQFFGGKZIKRIFE-SECBINFHSA-N 209.245 1.040 0 40 BDAB CCN(Cc1ccccc1)[C@@H]1CCNC1 42783323 VJSDETCBJFSOJU-CYBMUJFWSA-N 204.317 1.870 0 40 BDAB COc1ccc2c(c1)CNCC[C@H]1COC(=O)N21 225491623 GJARRFQHLQAMAL-JTQLQIEISA-N 248.282 1.514 0 40 BDAB biogenic,in-vitro O[C@@H]1CCc2cnn(C3CCCC3)c2C1 336162792 POHPBXNRAWSCTP-LLVKDONJSA-N 206.289 1.848 0 40 BDAB O=C(O)[C@H]1CCCN(c2cc(C3CC3)ncn2)C1 96516847 VYEFIGNHQKUSDI-JTQLQIEISA-N 247.298 1.655 0 40 BDAB Cc1nc(N(C)C)c(Cl)cc1C(=O)O 95097598 KFFOAQWOOMGXIJ-UHFFFAOYSA-N 214.652 1.808 0 40 BDAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 96057811 IUXWEIBNXRBVHO-YNEHKIRRSA-N 225.332 1.665 0 40 BDAB CC(C)(C)OC(=O)Nc1nc(C(=O)O)co1 91695846 JCSFMVKNXKOGTE-UHFFFAOYSA-N 228.204 1.720 0 40 BDAB COc1ccc(COP(=O)(O)O)cc1 146199854 OSNQMRDVKSXUMQ-UHFFFAOYSA-N 218.145 1.305 0 40 BDAB C[C@@H]1CCCCN1c1cc(C(N)=O)ccn1 95393566 LSPJPZHXBDFOGT-SECBINFHSA-N 219.288 1.559 0 40 BDAB O=C1CCC2(CCNCC2)N1CC1CC1 98214168 WSZYOLPTWHSMOK-UHFFFAOYSA-N 208.305 1.141 0 40 BDAB Cc1cc2c(c(=O)[nH]1)[C@H](c1ccco1)CC(=O)O2 95473593 AFYYKQZLQYJWFD-QMMMGPOBSA-N 245.234 1.717 0 40 BDAB CCc1cccc(S(=O)(=O)N2CCCO2)c1 95939440 KFKIXYGLGMRZQN-UHFFFAOYSA-N 241.312 1.575 0 40 BDAB Cc1cc(CN2C[C@H]3CCN[C@H]3C2)oc1C 96054076 UDMWFUANDAFHCQ-YPMHNXCESA-N 220.316 1.690 0 40 BDAB CON(C)C(=O)c1ccc2nnn(C(C)C)c2c1 95752948 CRAKIANWBMFPTH-UHFFFAOYSA-N 248.286 1.646 0 40 BDAB c1cc([C@@H]2COCCN2CC2CCC2)[nH]n1 257343662 ZTXLLSQBTWBUMN-LBPRGKRZSA-N 221.304 1.583 0 40 BDAB COCC1(CNC(=O)NCCCF)CCC1 252489832 KBSGJDJUAZBNPM-UHFFFAOYSA-N 232.299 1.462 0 40 BDAB Cc1c(Br)nc(C=O)n1C 642882625 VWAOTWGDOVZIMW-UHFFFAOYSA-N 203.039 1.304 0 40 BDAB Cc1c(-c2csc(CO)c2)cnn1C 649443224 VYVCFVDUXXWMSN-UHFFFAOYSA-N 208.286 1.949 0 40 BDAB C[S@](=O)c1ccc(C(=O)NC(C)(C)C)cc1 48429644 YBLLQMPMEPCFQU-MRXNPFEDSA-N 239.340 1.952 0 40 BDAB CCN(C[C@@H](C)O)C(=O)Nc1ccncc1 58046397 YDIBLPPYBUDHKV-SECBINFHSA-N 223.276 1.316 0 40 BDAB CCN(C(=O)CC[C@H]1CCCO1)C1CC1 69415865 VGLRZUHXILUGDF-LLVKDONJSA-N 211.305 1.957 0 40 BDAB CCOC(=O)c1nc2ncc(F)cc2[nH]1 71257656 WFTRRADJPVPTFR-UHFFFAOYSA-N 209.180 1.274 0 40 BDAB CCOC(=O)N1CCO[C@@H]2CCCC[C@@H]21 41117261 IHOHISZDJLMPCF-VHSXEESVSA-N 213.277 1.786 0 40 BDAB CCc1nc(CN(C)S(C)(=O)=O)cs1 63199279 ZRWTWDNONZGMIE-UHFFFAOYSA-N 234.346 1.097 0 40 BDAB c1cnc(N=c2nc(C3CC3)[nH]s2)nc1 1888855817 PBCBFFRBPOGMGD-UHFFFAOYSA-N 219.273 1.371 0 40 BDAB CC(C)(C)OC(=O)N1CC(c2cc(N)on2)C1 238175693 IMEKTZIUBDQCNL-UHFFFAOYSA-N 239.275 1.591 0 40 BDAB Cc1cc(C(=O)N2CCC(F)(F)C2)no1 336406741 RBTUZOZVKDVFFN-UHFFFAOYSA-N 216.187 1.464 0 40 BDAB COC(=O)[C@H]1C=CCCN1C(=O)OC(C)(C)C 238802475 UCUNPJXWEUIKEF-SECBINFHSA-N 241.287 1.725 0 40 BDAB C/C=C\C/C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O 5004658 GVEZIHKRYBHEFX-OMZJCBEBSA-N 223.272 1.111 0 40 BDAB world CC1(C)CO[P@@](=O)(c2ccccc2)N1 5741606 POERAVHYGNNNIY-AWEZNQCLSA-N 211.201 1.903 0 40 BDAB CNC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 11919766 OLOKREPGYJVILA-RDDDGLTNSA-N 213.277 1.260 0 40 BDAB Cc1ccccc1C[C@@](C)(CN)C(=O)O 11979413 UTBKDRSXCBAXJF-LBPRGKRZSA-N 207.273 1.587 0 40 BDAB Nc1nonc1-c1noc(-c2cccs2)n1 14987793 QXPYBMPECNHTNC-UHFFFAOYSA-N 235.228 1.430 0 40 BDAB O=NN(O)[C@H]1CCCC[C@H]1N(O)N=O 16038456 LSXYCIFCURACHH-OLQVQODUSA-N 204.186 1.043 0 40 BDAB O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccccc1 16991666 PUHQMJSQZPUXJP-IWDIQUIJSA-N 241.246 1.129 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2c3ccccc3N[C@@H]2CN1 17724620 XNQLMEKQPNBFCY-DVVUODLYSA-N 218.256 1.011 0 40 BDAB COc1ccccc1NC(=O)[C@H]1CCCN1 19411259 YWFQSLZSDIYTFP-SNVBAGLBSA-N 220.272 1.386 0 40 BDAB Cc1nc(NCc2cscn2)n(C)n1 162483757 DUCWFUFDBUMLMI-UHFFFAOYSA-N 209.278 1.192 0 40 BDAB COC(=O)c1cc[n+](Cc2ccccc2)cc1 2557595 HUPZTGHLSZYPBH-UHFFFAOYSA-N 228.271 1.809 0 40 BDAB COCCNC(=O)c1cc2ccccc2cc1O 9953118 XMKXSYWXZHEGOT-UHFFFAOYSA-N 245.278 1.922 0 40 BDAB FC(F)Oc1cccc([C@@H]2CNCCO2)c1 36965117 SNOOHUIZKCHLMR-JTQLQIEISA-N 229.226 1.949 0 40 BDAB in-vitro CNC(=O)C1CCN(C(=O)c2ccccc2)CC1 41262324 PAWHYQJSTAUOSW-UHFFFAOYSA-N 246.310 1.285 0 40 BDAB CCc1nn(C)cc1N[C@H]1COCC1(C)C 313020191 AFNCXEGXUVYKNV-NSHDSACASA-N 223.320 1.819 0 40 BDAB COC[C@@H](CC(=O)OC)NCc1ccccc1 1565504862 VZGPUEGEKOYNFQ-GFCCVEGCSA-N 237.299 1.354 0 40 BDAB Cc1cc(=O)[nH]c(=O)n1-c1ccc(F)cc1F 9189666 BHZVYECAOVJPDF-UHFFFAOYSA-N 238.193 1.112 0 40 BDAB CONC(=O)c1ccc(CN2CCCCC2)cc1 40489219 HKTZPIXIWYBTDH-UHFFFAOYSA-N 248.326 1.964 0 40 BDAB N[C@H](Cc1c(Cl)cccc1Cl)C(=O)O 20595576 LWFYNRYRKMEIIJ-MRVPVSSYSA-N 234.082 1.948 0 40 BDAB CNC(=O)[C@H](C)Oc1ccc(F)cc1F 32741799 NOCBZJAQVXASOB-LURJTMIESA-N 215.199 1.478 0 40 BDAB CCCCCSc1nc(N)cc(=O)[nH]1 12082513 ZTGOICKKTYHRSD-UHFFFAOYSA-N 213.306 1.634 0 40 BDAB CC(=O)Oc1ccc(Cl)cc1C(N)=O 1628243 RDPMDEZVIGUFRQ-UHFFFAOYSA-N 213.620 1.364 0 40 BDAB CCOc1ccc(C=O)cc1NC(C)=O 1687854 FKKWXAKJTMJDRN-UHFFFAOYSA-N 207.229 1.856 0 40 BDAB CN1C(=O)c2ccccc2NC12CCOCC2 77472123 HHCYXAQDMTYGQN-UHFFFAOYSA-N 232.283 1.691 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(N)c2)CCO1 21964558 LSRWQYONYUOEGU-SECBINFHSA-N 220.272 1.130 0 40 BDAB O=C(c1cc(F)ccc1F)N1CCNCC1 21952736 MNUKRHGVCYWYPM-UHFFFAOYSA-N 226.226 1.010 0 40 BDAB in-vitro CNCCCOc1cccc(S(C)(=O)=O)c1 37370005 OMAFAKOQKKKBCD-UHFFFAOYSA-N 243.328 1.078 0 40 BDAB in-vitro C[C@@H]1COCCN1c1ncnc2cccc(F)c12 54058029 ZKNFJZPIFHNPOC-SECBINFHSA-N 247.273 1.994 0 40 BDAB CN(C)C(=O)Cn1cccc2cc(C3CC3)nc1-2 100229310 MSEAQBGOLZVFDS-UHFFFAOYSA-N 243.310 1.954 0 40 BDAB Cn1ccc(C(=O)NCc2ccc(F)cc2)n1 28576947 QMTFNBOIHNMQMW-UHFFFAOYSA-N 233.246 1.489 0 40 BDAB Cc1ccc(CN)c(-n2cc(Cl)cn2)n1 43396081 SCNSRESKFMIBLE-UHFFFAOYSA-N 222.679 1.688 0 40 BDAB in-vitro O=S(=O)(c1ccccc1O)C(F)(F)F 34732175 XQJFFCCRZYJAKT-UHFFFAOYSA-N 226.175 1.686 0 40 BDAB in-vitro Oc1nc2cnnn2c2ccc(Cl)cc12 57352030 WSNGWFUUIIVSBT-UHFFFAOYSA-N 220.619 1.637 0 40 BDAB COCC(=O)Nc1cccc(OC(F)F)c1 48259541 HGFXPLSEIFQIHD-UHFFFAOYSA-N 231.198 1.873 0 40 BDAB CC(=O)N(CC(=O)O)Cc1ccccc1 1731343 SOPMURVETPAMPO-UHFFFAOYSA-N 207.229 1.120 0 40 BDAB CN(C)CCNc1ncccc1Br 26898976 VBBOTJMWCFIKMP-UHFFFAOYSA-N 244.136 1.818 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)c1nnc(N)nc12 100959695 XRILHJQJCGUKLH-KSBSHMNSSA-N 204.277 1.629 0 40 BDAB O=C1N[C@H]2CCC[C@H]1CN(Cc1ccccc1)C2 100438477 VMKDZMUGUPYJOO-KBPBESRZSA-N 244.338 1.787 0 40 BDAB O=C1N[C@@]2(C[C@@H]3CC[C@@H]2N3)Nc2ccccc21 100483112 ZSRFQAUXAHSYLG-LJUAHTATSA-N 229.283 1.063 0 40 BDAB CCCCCCNC(=O)C(=O)NCCCCC 408707017 HXXBASNNGSKNSF-UHFFFAOYSA-N 242.363 1.989 0 40 BDAB COC[C@@H](C)NC(=O)[C@H]1COc2ccccc2C1 12888123 QSFZCUIEWFWMCN-ZYHUDNBSSA-N 249.310 1.389 0 40 BDAB Cc1ccc2c(c1)NC(=O)[C@@H](CCO)O2 12955349 RKSCTEOJOHXKNC-SNVBAGLBSA-N 207.229 1.077 0 40 BDAB O=C1NCc2ccccc2CC12CCNCC2 306133860 MXZLUMHZBQEKKN-UHFFFAOYSA-N 230.311 1.229 0 40 BDAB Cn1cccc1CN[C@@H](CO)Cc1ccccc1 63217920 CFIDTXZGSNWLBY-CQSZACIVSA-N 244.338 1.718 0 40 BDAB CC(C)S(=O)(=O)[C@H]1C[C@H]2CC[C@@H]1C2 4146889 WGYVIEAFDYJBIC-AEJSXWLSSA-N 202.319 1.998 0 40 BDAB O=C1CSc2ccc(C(=O)NC3CC3)cc2N1 5062282 CKHQMQVWGBMVPV-UHFFFAOYSA-N 248.307 1.623 0 40 BDAB COc1ccccc1C(=O)n1cccn1 6174948 BVSVMPFZBMMDFB-UHFFFAOYSA-N 202.213 1.580 0 40 BDAB C[C@H](NC(=O)Nc1cn[nH]c1)c1ccncc1 65418287 PJJDSFBXXCSOPG-QMMMGPOBSA-N 231.259 1.687 0 40 BDAB CCOC(=O)[C@@H]1CN(C)c2ccccc2O1 14007438 DQFSXFFUZUKZTD-NSHDSACASA-N 221.256 1.447 0 40 BDAB COC(=O)CN1C2=NCCCN2c2ccccc21 4561374 YFUYFTDZVLADDK-UHFFFAOYSA-N 245.282 1.246 0 40 BDAB CCCNc1ncc(CNC(C)(C)CO)cn1 62717673 VAWRLIHRBKTWSL-UHFFFAOYSA-N 238.335 1.159 0 40 BDAB CNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C 69517154 OUGJXSSXTIHYLE-SSDOTTSWSA-N 246.332 1.042 0 40 BDAB c1cnnc(N2CCC[C@H](NCC3CC3)C2)c1 69807944 WERBDHYMCBRGOY-LBPRGKRZSA-N 232.331 1.445 0 40 BDAB NC[C@@H](O)COc1cccc(C(F)(F)F)c1 19841021 QBOZYQWTVVSEFZ-MRVPVSSYSA-N 235.205 1.404 0 40 BDAB CCc1nc(CN[C@H](C)[C@H]2CCCO2)no1 97111667 VQAOHBIKWULRMU-RKDXNWHRSA-N 225.292 1.289 0 40 BDAB Cc1occc1C(=O)N[C@](C)(CO)C1CC1 84041829 IOKMCMUOCBHPHV-GFCCVEGCSA-N 223.272 1.479 0 40 BDAB CS(=O)(=O)N1CCOc2c(Cl)cccc21 97014871 QOBGUMXECZHHGE-UHFFFAOYSA-N 247.703 1.498 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1ccn(C)c1 97236863 KFKXRQQBNCEDNB-CQSZACIVSA-N 235.375 1.797 0 40 BDAB Cc1cc(C(=O)N[C@H](C)c2ccccn2)on1 28782689 VTAMUESPKCXWRI-SECBINFHSA-N 231.255 1.869 0 40 BDAB COC[C@@](C)(O)C(=O)N(C)Cc1ccccc1 75109853 AUQJCEOCRLSIJJ-CYBMUJFWSA-N 237.299 1.042 0 40 BDAB CCS(=O)(=O)NCc1ccc(C)c(F)c1 64943344 XHGCBFJUQAUHTK-UHFFFAOYSA-N 231.292 1.573 0 40 BDAB Fc1ccccc1-c1noc([C@H]2CCNC2)n1 62119873 XGUANSHUKMNVPV-QMMMGPOBSA-N 233.246 1.953 0 40 BDAB CC/C=C(/C)C(=O)N1CCC[C@H]([C@H](C)N)C1 69725088 HYDQSJYUQCVBSG-AUSWNFFYSA-N 224.348 1.929 0 40 BDAB CCN1C=CC(=c2nc3c(o2)=CC(=N)C=C3)C=C1 409416120 CFJSPADDZQUMFI-UHFFFAOYSA-N 239.278 1.015 0 40 BDAB CN(CCO)[C@@H]1CCCN(Cc2ccccc2)C1 79393493 NTKXQXSJYRKPCO-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB COC(=O)[C@@H](C)CNCc1cccs1 35133444 GETWSJVTSCAPOK-QMMMGPOBSA-N 213.302 1.647 0 40 BDAB Cn1c(=O)[nH]c2c(Br)nccc21 13208144 FWMXWFMUYYDDML-UHFFFAOYSA-N 228.049 1.024 0 40 BDAB Cc1cnc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cn1 33023854 DCXYBKRFASEWPF-AOOOYVTPSA-N 233.315 1.903 0 40 BDAB COc1ccc(Cn2cncc2CN)cc1 76646305 VQAKEWICTQBFLX-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB CCCCOC(=O)COc1cccc(N)c1 38055140 WUYIPLCKMDAFOW-UHFFFAOYSA-N 223.272 1.991 0 40 BDAB CCN1CCC(c2cc(CCO)[nH]n2)CC1 72361071 BHJHUVOLPRJTGU-UHFFFAOYSA-N 223.320 1.144 0 40 BDAB CC(=O)N(C(C)C)[C@H]1CCCC[C@H]1NCCO 79416549 UECAOWQKLNMXRT-OLZOCXBDSA-N 242.363 1.136 0 40 BDAB O=Cc1nc(F)ccc1Br 214498718 RIMCUZBNJXKWCW-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB CCS[C@@H]1CC[C@H](N(C)C[C@H](O)COC)C1 76070684 ARZZJJLKSVCRRZ-SDDRHHMPSA-N 247.404 1.600 0 40 BDAB C[C@@H]1CN(C(=O)c2ccncc2F)C[C@@H](C)N1 86316819 DBVZYWLFNMGABH-RKDXNWHRSA-N 237.278 1.043 0 40 BDAB CC[C@@H](c1ccncc1)N(C)S(C)(=O)=O 89947968 NUVBAWZPTDXHML-JTQLQIEISA-N 228.317 1.424 0 40 BDAB Cc1ccccc1C[C@@]1(O)CCNC[C@@H]1C 229556040 ZQKNUFFMYULABB-JSGCOSHPSA-N 219.328 1.898 0 40 BDAB CN1C[C@H](c2ccccc2Cl)[C@@H](N)C1 225606518 HHFMGYILVGZFJM-KOLCDFICSA-N 210.708 1.696 0 40 BDAB CSc1ncc2c(n1)CS[C@H](C(=O)O)C2 225800734 WGHAVJRPBSIWAA-ZETCQYMHSA-N 242.325 1.441 0 40 BDAB CN(C[C@@H]1CCCO1)[C@@H]1CCCC[C@H]1N 40449157 VEMLLQAIJFCAAS-QJPTWQEYSA-N 212.337 1.367 0 40 BDAB C[C@@]1(O)CCN(C(=O)CCCn2cccc2)C1 195580235 IRMPKGZEZCEUNB-CYBMUJFWSA-N 236.315 1.252 0 40 BDAB Clc1nc2cnnn2c2ccccc12 96516157 CPCLTEJWVCMBQV-UHFFFAOYSA-N 204.620 1.931 0 40 BDAB COc1c2c(cc3c1OCO3)CNCC2 238388965 FWGHBUMHNWYXMH-UHFFFAOYSA-N 207.229 1.070 0 40 BDAB COC[C@@H]1CC2(CCNCC2)CN1CC1CC1 96220369 JJJFSFGQFRGEPL-ZDUSSCGKSA-N 238.375 1.487 0 40 BDAB Cc1ccc(C(=O)[C@H]2C[C@H]2C(=O)O)cc1 144562686 FWPPIRLWPCFDST-VHSXEESVSA-N 204.225 1.898 0 40 BDAB CCOCC(=O)N1CC[C@@H]2O[C@@H](C)C[C@H]2C1 96070527 FVFIVDDKIHGJMM-DCAQKATOSA-N 227.304 1.049 0 40 BDAB CCOCc1ccc(N2CC[C@H](O)C2)cc1 96528295 ZGUUOGKDJYGTBI-ZDUSSCGKSA-N 221.300 1.794 0 40 BDAB Cc1ccccc1N1CCN(C[C@@H](C)N)CC1 96523932 NLKVBHBSBRPHAA-CYBMUJFWSA-N 233.359 1.464 0 40 BDAB CCCOc1ccc([C@@H]2CN(C)C[C@H]2N)cc1 242522399 IQRLYFZCLWBADM-UONOGXRCSA-N 234.343 1.832 0 40 BDAB O=C(O)c1csc(C2CCOCC2)n1 52175862 OYRJWJGTYKJFPG-UHFFFAOYSA-N 213.258 1.735 0 40 BDAB Cc1ccc(OCCN2CCCC2)cn1 256054868 YCXPMDROQMUECO-UHFFFAOYSA-N 206.289 1.865 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](CO)C2 256053173 QJFWKASCHVGSDE-VLEAKVRGSA-N 241.331 1.918 0 40 BDAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]12 261508515 UCZGUPXEYDZQBP-DJLDLDEBSA-N 241.287 1.415 0 40 BDAB C[C@H]1CN(C(=O)CC(F)(F)F)C[C@H](C)O1 44595839 HJFBVDWSGUMDOQ-BQBZGAKWSA-N 225.210 1.575 0 40 BDAB CC(C)[C@H](CO)N1C(=O)c2ccccc2C1=O 53994997 QWVWRQDPCGZVLT-NSHDSACASA-N 233.267 1.300 0 40 BDAB C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1CN 84237641 JXSABJPGAQYNHM-NXEZZACHSA-N 228.336 1.838 0 40 BDAB CC[C@@H](CO)NC(=O)c1cc(C)cc(F)c1 97233232 FDNMEXVZKRQRNC-NSHDSACASA-N 225.263 1.635 0 40 BDAB COc1cccc(CNCc2cc[nH]n2)c1OC 41014462 XWIOHHVXWBOUTF-UHFFFAOYSA-N 247.298 1.717 0 40 BDAB C[C@@H]1CCN[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]12 216678509 NNGQHFTWMLQAJL-MXWKQRLJSA-N 240.347 1.994 0 40 BDAB CCN(CC)C(=O)[C@H]1CC=CC[C@@H]1C(=O)O 1693380 FVZDUKGVISGJCQ-UWVGGRQHSA-N 225.288 1.522 0 40 BDAB CCCNC(=O)C1CCN(c2ncccn2)CC1 4967607 WXJDKCZLKRFJEI-UHFFFAOYSA-N 248.330 1.219 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]2[C@@H](O)C1 250600725 YLHSUKDRBRKUDQ-VGMNWLOBSA-N 213.277 1.234 0 40 BDAB CS(=O)(=O)/C=C/c1ccc(F)cc1 6019428 BVHVFJXAWQEDKJ-VOTSOKGWSA-N 200.234 1.841 0 40 BDAB Nc1nncn1C(=O)Cc1ccc(Cl)cc1 5750483 UPPSNNSEJKKZAJ-UHFFFAOYSA-N 236.662 1.397 0 40 BDAB COc1ccc(Cc2c(C)nc(N)[nH]c2=O)cc1 12654534 NOYZDEVMVHWERU-UHFFFAOYSA-N 245.282 1.260 0 40 BDAB COCCN1CCO[C@@H](c2ccccn2)C1 19695455 UESPQJVUAZIXNS-GFCCVEGCSA-N 222.288 1.101 0 40 BDAB NC(=O)c1cc(/C=C/c2ccccc2)on1 1691520 KPGPHQFHMIITFB-VOTSOKGWSA-N 214.224 1.944 0 40 BDAB CCCc1cc(O)nc(SCC(=O)OC)n1 145056 UUFUUQAZQKIKGG-UHFFFAOYSA-N 242.300 1.400 0 40 BDAB CCCNC(=O)COc1ccc(F)cc1 19935020 WKUUHUQGQZHQDR-UHFFFAOYSA-N 211.236 1.731 0 40 BDAB Cn1cnnc1[C@H]1CCCN(CC2CC2)C1 72361352 YZBFAMUZUGTYNX-NSHDSACASA-N 220.320 1.405 0 40 BDAB OCc1ccc(NCc2nccn2C2CC2)nc1 894227225 RDHYMZRXCLEMTL-UHFFFAOYSA-N 244.298 1.717 0 40 BDAB Nc1c(C(=O)O)nc2ccc(C(F)(F)F)cn12 74536867 KXXYGKJTCRKSLX-UHFFFAOYSA-N 245.160 1.634 0 40 BDAB O=C1C[C@@H]2C[C@@H]1CN2C(=O)OCc1ccccc1 100054707 GKBNRJQNBQXKON-NEPJUHHUSA-N 245.278 1.987 0 40 BDAB CC[C@H](CO)NC(=O)Nc1nccs1 40490182 QQBJOXJUBGXXRU-ZCFIWIBFSA-N 215.278 1.036 0 40 BDAB Cc1c(CNCc2cccnc2)cnn1C 20351183 PKBZSUPCZKWVAC-UHFFFAOYSA-N 216.288 1.413 0 40 BDAB O=C(NC1CC1)c1cn(-c2ccccc2)nn1 40506015 ZUSLGJSZGNODLA-UHFFFAOYSA-N 228.255 1.160 0 40 BDAB CC(=O)N[C@](C)(C(=O)O)c1ccccc1F 82525557 HBKHMUVRKAWKKJ-NSHDSACASA-N 225.219 1.262 0 40 BDAB CCn1cccc1-c1cc(C(=O)OC)no1 1857794143 WRAMGFUIWGDJGO-UHFFFAOYSA-N 220.228 1.950 0 40 BDAB CCNC(=O)CSc1nccn1C1CC1 37133324 WNBZPFLQSLSQAW-UHFFFAOYSA-N 225.317 1.446 0 40 BDAB CC(=O)O[C@@H]1CCC[C@@H](OC(C)=O)C1 1688158 PIAZUOCNDRREHF-NXEZZACHSA-N 200.234 1.424 0 40 BDAB Cc1ccc2c(c1C)OC(=O)[C@]2(O)C(F)(F)F 2066529 GNOADRMNYBTFGG-JTQLQIEISA-N 246.184 1.972 0 40 BDAB CC[C@@]1(c2ccc(C)c(C)c2)NC(=O)NC1=O 41583530 FZZSAIQUACKCQN-ZDUSSCGKSA-N 232.283 1.748 0 40 BDAB CC(C)[C@@]1(c2ccsc2)NC(=O)NC1=O 4991210 KOKJDUZEFGEZRS-JTQLQIEISA-N 224.285 1.439 0 40 BDAB CN1CCO[P@@](=O)(Oc2ccccc2)N1 6375957 HBPZBIWFGCQLPT-OAHLLOKOSA-N 228.188 1.640 0 40 BDAB O=C1CCC[C@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 6492903 ZSBXGIUJOOQZMP-CXTNEJHOSA-N 248.370 1.872 0 40 BDAB biogenic,in-vitro CCOC(=O)[C@H](C(C)=O)C(=O)c1ccccc1 100038470 CMJWTVYVMCEPGG-LLVKDONJSA-N 234.251 1.638 0 40 BDAB O=C(O)CSCc1cccc(C(=O)O)c1 8730759 OBAIZMCJGJLKCS-UHFFFAOYSA-N 226.253 1.703 0 40 BDAB CNC(=O)c1ccccc1NC(=O)c1ccco1 797157 XFZFKVDNEBFIND-UHFFFAOYSA-N 244.250 1.892 0 40 BDAB O=C(O)C1=C[C@H]([C@H]2CC=CCC2)n2ncnc2N1 100434816 PJNDTGYDGKLENJ-WCBMZHEXSA-N 246.270 1.570 0 40 BDAB O=C(NC[C@H]1Cc2ccccc21)[C@@H]1CCCCN1 37566081 SWNAVRLADYNPTB-OCCSQVGLSA-N 244.338 1.585 0 40 BDAB CC(=O)N[C@@H](C)C(=O)NCc1ccccc1C 23184887 YQXNMJCURZVWFS-JTQLQIEISA-N 234.299 1.136 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CC2=O 100010885 YGENGNQEVDONGO-JGVFFNPUSA-N 211.261 1.585 0 40 BDAB O=C(CC(F)(F)F)NCc1ccco1 43068789 XPNYSAQPESCQMT-UHFFFAOYSA-N 207.151 1.848 0 40 BDAB C[C@]1(O)Cc2[nH]nc(O)c2[C@H](c2ccccc2)C1 35326963 UXNHNQWNKCHOIN-IINYFYTJSA-N 244.294 1.944 0 40 BDAB COc1ccc(-c2ccc(=O)[nH]n2)c(OC)c1 26420435 LPEKJLCEPFJXNI-UHFFFAOYSA-N 232.239 1.454 0 40 BDAB CO[C@@H]1CNC(=S)N1c1ccc(C)cc1 57352054 PVKIRWRTCCUUBN-SNVBAGLBSA-N 222.313 1.662 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](O)C1 51971109 FZAKOAFETOZBLC-JGVFFNPUSA-N 219.256 1.326 0 40 BDAB CC(=O)Nc1ccc(SCCC(N)=O)cc1 10223259 MKANUQWTANCBGX-UHFFFAOYSA-N 238.312 1.613 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1O2 110681730 GWSLMKCAQVDGLH-JTLRNRKASA-N 238.331 1.746 0 40 BDAB COCCN(Cc1ccco1)C(=O)C(C)C 45416973 UVMWRCUHBDQIFD-UHFFFAOYSA-N 225.288 1.911 0 40 BDAB CCONC(=O)NCc1ccc2c(c1)OCO2 11608572 XQKBQWCTQQKGIA-UHFFFAOYSA-N 238.243 1.166 0 40 BDAB C[C@H]1CCCC[C@H]1OCCN1CCOCC1 46037518 WOLFTVOMQSFXSD-QWHCGFSZSA-N 227.348 1.914 0 40 BDAB Sc1nnc(-c2ccc3c(c2)OCCO3)[nH]1 36948315 ZHOBQSALBYAPFW-UHFFFAOYSA-N 235.268 1.532 0 40 BDAB in-vitro CC(=O)c1ccc(OCC(=O)NC2CC2)cc1 3504338 SXPFDUFSILYPIB-UHFFFAOYSA-N 233.267 1.547 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CC(=O)Nc2ccccc21 12973145 AXAGNRNBCUEZRG-BDAKNGLRSA-N 230.267 1.628 0 40 BDAB COc1cccc(-c2cc(O)n3ncnc3n2)c1 18223186 LAGZSKVDRLOVRZ-UHFFFAOYSA-N 242.238 1.506 0 40 BDAB O=c1[nH]c2cccc(F)c2n2cccc12 4003052 XTXXGPBGELMXGQ-UHFFFAOYSA-N 202.188 1.920 0 40 BDAB COC(=O)C[C@@H]1c2ccccc2CCN1C(C)=O 65626571 AERPDNUZXOSXOZ-CYBMUJFWSA-N 247.294 1.695 0 40 BDAB C[N+]1=C2CCCCCN2C[C@]1(O)c1ccccc1 5574388 KROKAMRSTHTTTK-HNNXBMFYSA-N 245.346 1.762 0 40 BDAB CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O 4748494 WGTKNTZVGGEEEE-LBPRGKRZSA-N 218.256 1.474 0 40 BDAB COC(=O)CNC(=O)/C(C)=C/c1ccccc1 4702922 ZDIJYCODYNUPKS-CSKARUKUSA-N 233.267 1.379 0 40 BDAB CCc1ccccc1NC(=O)Nn1cnnc1 15924857 YQEPYRPDHJORKK-UHFFFAOYSA-N 231.259 1.616 0 40 BDAB CC1(C)OC(=O)C[C@@H]1C(=O)Nc1nccs1 96116033 MLYYKFQNVOOXCD-ZCFIWIBFSA-N 240.284 1.423 0 40 BDAB biogenic CC[C@@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@H]2C1=O 19708054 ICRRWZRATRTOEH-YIZRAAEISA-N 239.271 1.025 0 40 BDAB N[C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc32)C1 70392876 AJWRAPQZIRBHQJ-ZYHUDNBSSA-N 246.310 1.112 0 40 BDAB c1ccc2c(c1)CC[C@@H](NC1=NCCN1)C2 69739001 GDIUWJYUCWTVLA-GFCCVEGCSA-N 215.300 1.093 0 40 BDAB COCCC(=O)Nc1cc(OC)ccc1F 88210532 KPUAKYSRRXZMDH-UHFFFAOYSA-N 227.235 1.809 0 40 BDAB Cc1ccc([C@H]2CN[C@@](C)(C(=O)O)C2)cc1 98209880 AWFOGQQJYNUROX-DGCLKSJQSA-N 219.284 1.915 0 40 BDAB Cc1nc(C)c(CNC(=O)c2ccnnc2)s1 89559211 UKFIZGKRSAARBD-UHFFFAOYSA-N 248.311 1.480 0 40 BDAB COc1ccc(CNn2cnnc2)c(OC)c1 7601132 DILJWCQSPFQUSC-UHFFFAOYSA-N 234.259 1.039 0 40 BDAB C[C@@H]1[C@H](CN)CN1C(=O)OC(C)(C)C 307401994 JQGCIJZZYBZQOY-HTQZYQBOSA-N 200.282 1.201 0 40 BDAB NC[C@]1(CO)C[C@H]1c1ccc2c(c1)CCO2 62713750 CMOSMEMGDDNXRT-AAEUAGOBSA-N 219.284 1.046 0 40 BDAB Cn1ccc(-c2cc(C(=O)N3CCCC3)n[nH]2)c1 553159646 DSZLARXVZDMMQO-UHFFFAOYSA-N 244.298 1.651 0 40 BDAB O=C(NCc1ccccn1)c1ccncc1F 123618973 XANCRRRPHMDAMY-UHFFFAOYSA-N 231.230 1.546 0 40 BDAB Cn1ccc(C(F)(F)Br)n1 536955359 RMFNCXQJNQULBS-UHFFFAOYSA-N 211.009 1.864 0 40 BDAB COC(=O)c1ccc(OC2CCOCC2)nc1 70453861 HQWGHHKXJWCSBQ-UHFFFAOYSA-N 237.255 1.426 0 40 BDAB C[C@H](NC[C@H]1CCCCN1)c1ccccn1 79438559 JXDZSPWVLSANIJ-NWDGAFQWSA-N 219.332 1.874 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)[C@H]1CCCN1 72208318 UHWOETRDJGJSHV-CHWSQXEVSA-N 232.327 1.658 0 40 BDAB CCOc1ccc([C@@H](NC)C(=O)O)cc1 37181121 LJBVNJVYFCYQBK-SNVBAGLBSA-N 209.245 1.430 0 40 BDAB O=C(O)c1nc2c(nc1C(=O)O)[C@H]1CC[C@H]2C1 217623766 JTPRASZONXEHQR-WHFBIAKZSA-N 234.211 1.238 0 40 BDAB CC(C)(C)OC(=O)N1CCc2c(O)noc2C1 39316879 UQUVDVDVWUYBDL-UHFFFAOYSA-N 240.259 1.673 0 40 BDAB O=C(O)c1cnc2nc(Cl)ccc2c1O 34071009 WVJHVGUQIGITRJ-UHFFFAOYSA-N 224.603 1.687 0 40 BDAB Cc1cccnc1CNC(=O)CC1CCNCC1 71344803 ZTGWHWHBUHJMMK-UHFFFAOYSA-N 247.342 1.396 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc(C)cc1 45174870 BUSZRNAEGBSJGH-JTQLQIEISA-N 207.273 1.819 0 40 BDAB COC(=O)[C@@H]1CC[C@H]2C[C@@H]3CCCN2[C@@H]31 225802032 XCZNCHLNGSTIBT-MMWGEVLESA-N 209.289 1.422 0 40 BDAB O=C(Nc1ccc(F)cc1Cl)c1cn[nH]n1 88383543 QXQPMHGSSXPIFL-UHFFFAOYSA-N 240.625 1.850 0 40 BDAB Cc1noc(C2CN(Cc3ccccn3)C2)n1 49482662 WZKCTHFDJMPNET-UHFFFAOYSA-N 230.271 1.372 0 40 BDAB CCC[C@@H](C(=O)O)[C@H](O)C(F)(F)F 199552226 BLUFEYGVLACURL-UHNVWZDZSA-N 200.156 1.411 0 40 BDAB O[C@H]1CCCC[C@@H]1n1nnnc1-c1ccncc1 225464223 JHGOIWZHCNUTRP-QWRGUYRKSA-N 245.286 1.211 0 40 BDAB Fc1cc(Br)cc(-c2nnn[nH]2)c1 85633142 AYEHFNODVZCTHR-UHFFFAOYSA-N 243.039 1.768 0 40 BDAB C[C@H](Oc1cccc2ccc(=O)[nH]c12)C(=O)O 41671351 ALBHRCHWJJUFSG-ZETCQYMHSA-N 233.223 1.380 0 40 BDAB NCC1CCN(C(=O)CC2CCCC2)CC1 44512661 ULLHPCHEYSCROH-UHFFFAOYSA-N 224.348 1.764 0 40 BDAB Cc1cc(Br)cnc1N(C)CCO 42783621 WFGFQTCIZIHBFG-UHFFFAOYSA-N 245.120 1.581 0 40 BDAB O=c1[nH]c2ccccc2n1CC1CCNCC1 82298084 WUNDUQNDDMRLQP-UHFFFAOYSA-N 231.299 1.329 0 40 BDAB O=Cc1ncc(Br)cc1C(=O)O 225778832 KEXFEGFUOWCIJC-UHFFFAOYSA-N 230.017 1.355 0 40 BDAB C[C@@H](N)c1n[nH]c(-c2ccccc2O)n1 95534641 RXQSCZPBTOSKDR-ZCFIWIBFSA-N 204.233 1.197 0 40 BDAB Cc1cc(F)cc(S(=O)(=O)NC2(C)CC2)c1 98016231 ONMDYFGLUXDQHO-UHFFFAOYSA-N 243.303 1.965 0 40 BDAB CC[C@H](N)C(=O)N1CCc2ccc(OC)cc2C1 95971078 GTRRWWYZMDDDEQ-ZDUSSCGKSA-N 248.326 1.317 0 40 BDAB CCOC(=O)[C@]1(C)Oc2ccccc2N(C)C1=O 94992659 RHSFLRMQIAGENG-CYBMUJFWSA-N 249.266 1.364 0 40 BDAB C1CCC(CN2C[C@H]3CCN[C@H]3C2)CC1 96081385 UTIYEFQVIWISQD-OLZOCXBDSA-N 208.349 1.860 0 40 BDAB CC[C@H](C)C(=O)NC[C@@H](C)CC1(C)OCCO1 96418653 DKAQSQLVARVJJG-QWRGUYRKSA-N 243.347 1.938 0 40 BDAB COC(=O)c1ccc([S@@](C)(=N)=O)cc1 95883867 HLJCURWEBARIDO-AWEZNQCLSA-N 213.258 1.509 0 40 BDAB CCOC(=O)[C@H]1CS[C@@H](c2ccccn2)N1 98072859 XJZDATDWHBOUKD-ZJUUUORDSA-N 238.312 1.348 0 40 BDAB CCOC(=O)CC[C@@H](N)c1cccnc1 231560186 CUUPNRJONSSVMP-SNVBAGLBSA-N 208.261 1.425 0 40 BDAB CC[C@H](CC(=O)OC(C)(C)C)C(=O)O 98213306 OVIXQGZZZJERJO-SSDOTTSWSA-N 202.250 1.829 0 40 BDAB CC(=O)[C@@H]1CCN(c2nc3ccccc3[nH]2)C1 575606440 HFXXCPJKTBULPC-SNVBAGLBSA-N 229.283 1.978 0 40 BDAB NCc1cn(-c2ccc(Cl)cc2F)nn1 50224127 VQEFVARIEHMXIZ-UHFFFAOYSA-N 226.642 1.519 0 40 BDAB C1CNC[C@@H](Cc2nc(C3CC3)no2)C1 54301325 FJVVXUCVHCAXTB-MRVPVSSYSA-N 207.277 1.489 0 40 BDAB in-vitro Nc1cc(-c2ncc(Br)cn2)[nH]n1 1536056023 HFLKQVDDRYWWRS-UHFFFAOYSA-N 240.064 1.211 0 40 BDAB C[C@H]1CCCN(S(=O)(=O)C[C@@H]2CCOC2)C1 65541180 YVEJRCDYLVULLU-WDEREUQCSA-N 247.360 1.085 0 40 BDAB Cn1c(Cc2ccccc2)nnc1SCCO 69580562 CQGYAVAFYGEACX-UHFFFAOYSA-N 249.339 1.490 0 40 BDAB NC1(c2nc(C3CC3)cc(=O)[nH]2)CCCCC1 68577017 NAPBZRDEDRLBFW-UHFFFAOYSA-N 233.315 1.765 0 40 BDAB Nc1cccc(O)c1C(=O)C(F)(F)F 71790062 VTTIGLVJEAOQKJ-UHFFFAOYSA-N 205.135 1.719 0 40 BDAB C[C@H](C1CC1)N1CCc2sc(CN)nc2C1 710112834 KKDUPEYFJOLDDC-MRVPVSSYSA-N 237.372 1.758 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)C1CCC1 95970264 HAULCZRMSBPWQN-LLVKDONJSA-N 213.277 1.546 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@@H]2C2CC2)C1 95989539 CCHXZLYGIXMYLU-BREBYQMCSA-N 237.299 1.356 0 40 BDAB CCc1nc([C@@H](C)NCC(=O)OC)cs1 96014099 PPAFVLLWEFTUPW-SSDOTTSWSA-N 228.317 1.529 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H](CN)CCC12CC2 606301565 LILIQFUOXJDQRQ-SECBINFHSA-N 226.320 1.877 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H](N)C[C@H]1F 306273173 ZOZMDUIUTNXPHS-BWZBUEFSSA-N 218.272 1.339 0 40 BDAB C[S@](=O)C[C@](O)(c1ccccc1)C1CC1 5433539 WBPPZNUDGOBNQP-SWLSCSKDSA-N 224.325 1.663 0 40 BDAB C/C=C(/C)C1(CCC)C(=O)NC(=S)NC1=O 16921322 MCVXYOWQRCYJEE-ALCCZGGFSA-N 240.328 1.270 0 40 BDAB CCCNC1CCN(C(=O)OCC)CC1 19965269 VWQWZAXKWGABQX-UHFFFAOYSA-N 214.309 1.607 0 40 BDAB O=C1O[C@]2(CCNC2)CN1c1ccc(F)cc1 205674515 DGVCDRKOJCPGAE-LBPRGKRZSA-N 236.246 1.514 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2OCC[C@]2(CO)C1 1887595516 REPRZFKOZKWIBL-JOYOIKCWSA-N 243.303 1.005 0 40 BDAB Cn1cc(NC(=O)c2ccncc2)cn1 25311714 NITDJUUIIYWQLC-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB Cc1[nH]c2ccc(S(N)(=O)=O)cc2c1C 2964798 TWEXQLJAXWPOMP-UHFFFAOYSA-N 224.285 1.432 0 40 BDAB CC(=O)Nc1ccc(N2N=C(C)CC2=O)cc1 100580896 VIPJLQIUGCUTJD-UHFFFAOYSA-N 231.255 1.758 0 40 BDAB CN(C)c1cc(C(=O)N2CCCC2)ccn1 40108605 LUQTVNVLTRQERT-UHFFFAOYSA-N 219.288 1.384 0 40 BDAB C[C@@H](C(=O)NC1CCCC1)N1CCCCC1 40460106 BYHGPQHFCNKHAS-NSHDSACASA-N 224.348 1.920 0 40 BDAB Cc1cc(C)cc(Nc2cn[nH]c(=O)n2)c1 11991488 SOSUUUUVCRTREU-UHFFFAOYSA-N 216.244 1.525 0 40 BDAB CCOCCSc1cc(Cl)nc(N)n1 76083258 BGWNUXOQHIINBM-UHFFFAOYSA-N 233.724 1.841 0 40 BDAB Cc1cnc(CSC[C@H](C)CO)cn1 76092914 KZSOJEBORCTDGG-MRVPVSSYSA-N 212.318 1.647 0 40 BDAB COC(=O)Cc1cc(OC)c(OC)cc1N 1756933 GNNWWAKXIUDMKZ-UHFFFAOYSA-N 225.244 1.002 0 40 BDAB COCC(=O)Nc1cc(C(F)(F)F)ccc1O 78992640 HIWFJTOCKIKJAA-UHFFFAOYSA-N 249.188 1.996 0 40 BDAB Cc1ncn(CC(=O)N2CCC[C@@H](C)C2)c1C 79100033 QBOPZKVXOCJJRX-SNVBAGLBSA-N 235.331 1.758 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1C[C@@H](N)CO 2527634 KYFURKFJGCSLKC-ZJUUUORDSA-N 244.335 1.096 0 40 BDAB COc1ccc(CNCc2ccnn2C)cc1 2536106 YTQBHZBTXVIECE-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB C[C@@H]1CCCN(c2ncccc2CN)C1 22220879 OCELIUHQIMCMKY-SNVBAGLBSA-N 205.305 1.777 0 40 BDAB CC1(C)[C@](C)(C(=O)O)CC[C@@]1(C)C(=O)O 7260200 WYYSEKAAKFGNSL-QWRGUYRKSA-N 214.261 1.988 0 40 BDAB CC(=O)N1C[C@]2(C)[C@H]3CC[C@]2(C)[C@]1(C(=O)O)C3 57347468 NSPMPDHJHHKHFR-ZBAXXZLZSA-N 237.299 1.498 0 40 BDAB O=C(O)c1cncc(N2CCCCC2)n1 1102000 QAGSQSWSDKCMGK-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB CC1(C)C(=O)Nc2cc(C(=O)O)ccc21 34331539 ARPWLTXDPCHBLE-UHFFFAOYSA-N 205.213 1.615 0 40 BDAB in-vitro O=C(CC(F)(F)F)NC[C@H]1CCCO1 43068858 MWVSWOYBRYBXAV-ZCFIWIBFSA-N 211.183 1.234 0 40 BDAB O=C(c1ccccc1)N1CCC[C@H](CO)C1 3100379 RBCXTGBKJQBEKI-NSHDSACASA-N 219.284 1.531 0 40 BDAB in-vitro CCSc1ccc(S(=O)(=O)N(C)C)cn1 12543083 FIYGVHBGSINHDR-UHFFFAOYSA-N 246.357 1.444 0 40 BDAB CS[C@@H](C)C(=O)NC(=O)NC(C)(C)C 47895748 PFQJCELKXFBBTL-LURJTMIESA-N 218.322 1.362 0 40 BDAB O=C(OC[C@@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@H]1C2 100042278 UBCPWLMQVDVFGE-FIQHERPVSA-N 222.284 1.921 0 40 BDAB O=C(O)[C@@H]1CN(c2ccc(F)cc2)CCO1 35605772 VEKGADNVNASXGU-JTQLQIEISA-N 225.219 1.116 0 40 BDAB O=C1NC[C@H]2CC[C@H]1N2Cc1ccccc1 100493771 VGJXKNHVNVOMFJ-VXGBXAGGSA-N 216.284 1.149 0 40 BDAB O=C(O)c1c[nH]c2c(F)c(F)ccc2c1=O 36075569 NGWHDXXMYRPDOB-UHFFFAOYSA-N 225.150 1.505 0 40 BDAB in-vitro C[C@H]1CCCCN1C(=O)C[C@@H]1CCCCN1 20597454 YDGAUSYYGSGDDL-RYUDHWBXSA-N 224.348 1.920 0 40 BDAB CCc1noc([C@H](C)Sc2ncnn2C)n1 97113940 SAMFVHUUMAODIN-LURJTMIESA-N 239.304 1.614 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(-n2cncn2)cc1 29199755 KDLRAHKVIGZFDP-CABZTGNLSA-N 242.282 1.862 0 40 BDAB O=S(=O)(Cc1ccccc1)NCC1CC1 12996305 ZEKSTOXQOOMICP-UHFFFAOYSA-N 225.313 1.516 0 40 BDAB c1ccc2c(c1)OCC[C@H]2N[C@H]1CCOC1 70966672 BDZDDMRAFRGCEY-CMPLNLGQSA-N 219.284 1.889 0 40 BDAB Cc1cc(O)cc(=O)n1CCCCCC(=O)O 39315660 MNYGFCHMWCVRSV-UHFFFAOYSA-N 239.271 1.507 0 40 BDAB Cc1ccc(-n2cnc3c2CCNC3)cc1 82940297 UGYZZXGAOBNMQF-UHFFFAOYSA-N 213.284 1.826 0 40 BDAB in-vitro Nc1cc(Br)ccc1-n1cncn1 19509727 QEQQSWQTOIUXMA-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB in-vitro C[C@H](N)[C@H]1CN(Cc2ccccc2)CCO1 71372322 LKKXFOJWYTZUTH-WCQYABFASA-N 220.316 1.235 0 40 BDAB in-vitro CC(C)CNC(=O)[C@H]1CC=CC[C@H]1C(=O)O 5907883 TWKDXCVAKKUTGH-VHSXEESVSA-N 225.288 1.426 0 40 BDAB CC(C)CSc1n[nH]c(=O)n1C1CC1 9313596 KWHDPXDRTVQZSB-UHFFFAOYSA-N 213.306 1.654 0 40 BDAB CC(=O)Nc1nn(-c2ccccc2)nc1C(C)=O 68755752 GCFPAAOGPXDJAM-UHFFFAOYSA-N 244.254 1.428 0 40 BDAB Cc1ccc(N2CCCS2(=O)=O)cc1N 7952047 ZKUMMUCRIGJVIV-UHFFFAOYSA-N 226.301 1.117 0 40 BDAB in-vitro COc1ccnc(N2CC(n3cc(C)cn3)C2)n1 69491822 TXYNABYLKMXKKQ-UHFFFAOYSA-N 245.286 1.051 0 40 BDAB C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1 82164336 WKMNQHVVKMVXIL-BDAKNGLRSA-N 214.309 1.509 0 40 BDAB CC1(C)Cc2nc3[nH]c(=O)[nH]c3cc2CO1 8463704 GELWSLJNTSQDIL-UHFFFAOYSA-N 219.244 1.103 0 40 BDAB biogenic Cc1nsc(NCC2(O)CCCC2)n1 83648876 MQHLGIOQYIRXCB-UHFFFAOYSA-N 213.306 1.564 0 40 BDAB CON(C)S(=O)(=O)c1cc(C)ccc1C 9500101 ZJNJVLLDRPPJPS-UHFFFAOYSA-N 229.301 1.485 0 40 BDAB CC[C@H](C)CS(=O)(=O)NCC[C@H](O)CC 84721763 YDZHBVHWQCMNQF-VHSXEESVSA-N 237.365 1.113 0 40 BDAB COc1cc(C(=O)O)c(F)c(F)c1C 98210786 TUROBCVVJCQNJG-UHFFFAOYSA-N 202.156 1.980 0 40 BDAB in-vitro CCN(C1CC1)S(=O)(=O)N1CCCCCC1 95948252 SLUHOEPTKLLRDN-UHFFFAOYSA-N 246.376 1.592 0 40 BDAB Nc1nnnn1-c1cccc(Br)c1 86456783 KIAFUIQFHGVZRZ-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB CCCC[C@H](NC(N)=O)c1nc(C2CC2)no1 78774193 CQKLEISSWXRXKM-QMMMGPOBSA-N 238.291 1.847 0 40 BDAB CCOC(=O)/C=C1/CC[C@@H](C)n2c1nccc2=O 31772163 AAVDQVSOXCAQHV-URLRMUCDSA-N 248.282 1.545 0 40 BDAB CCN(CC)C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C 34926443 SVBVVSCJEKVQRD-YUMQZZPRSA-N 213.277 1.212 0 40 BDAB Fc1cccc2nc[nH]c(=NCc3cc[nH]n3)c12 522106492 KQOPAGURMFXXFD-UHFFFAOYSA-N 243.245 1.526 0 40 BDAB CN[C@@H](C(=O)O)c1ccc(OC(F)(F)F)cc1 37180997 WZDHNDNMEFXLEE-MRVPVSSYSA-N 249.188 1.930 0 40 BDAB CN1CCc2c([nH]c3ccccc23)C1=O 5966806 HBJBUERIDCPCHJ-UHFFFAOYSA-N 200.241 1.796 0 40 BDAB biogenic Cc1nn(-c2ccccc2)nc1[C@@H](C)N 1536220452 OHZQMJBTZIKDCO-MRVPVSSYSA-N 202.261 1.595 0 40 BDAB COCc1nc([C@H]2CCCCN2C(C)=O)no1 72382238 ANHDPPJZPIVYNI-SECBINFHSA-N 239.275 1.290 0 40 BDAB C=Cn1cc(CN2CCC[C@@H](O)C2)c(C)n1 72397823 NNNUVSJZUCXIRM-GFCCVEGCSA-N 221.304 1.249 0 40 BDAB Cc1ccc(S(=O)(=O)N[C@H](C)CCO)cc1 72406687 LZGFDTHJPBKQAA-SNVBAGLBSA-N 243.328 1.044 0 40 BDAB CCCC(=O)N1CCC[C@@H]1c1ccnc(N)n1 72350743 GMWSGHKBVKDOPS-SNVBAGLBSA-N 234.303 1.522 0 40 BDAB CC(=O)c1ccc2c(c1)CNC(=O)CC2 38812330 AOXVDRXLIUVAFI-UHFFFAOYSA-N 203.241 1.452 0 40 BDAB Cn1nc(Cl)c(O)c1C(F)(F)F 38584993 ZBPKKOCAYHPWRZ-UHFFFAOYSA-N 200.547 1.798 0 40 BDAB CCCC[C@H]1C[C@H](OCCOC)CN1 217864071 VXEYEVIROCLAAV-QWRGUYRKSA-N 201.310 1.570 0 40 BDAB COc1ccc([C@@H]2CC(N)=NN2C)cc1 222547163 VGMSYGPZBZMYFP-JTQLQIEISA-N 205.261 1.344 0 40 BDAB COc1cccc(C(F)(F)C(=O)O)n1 40447934 MIDCMWMUUZNNIQ-UHFFFAOYSA-N 203.144 1.267 0 40 BDAB Cc1cccc(-c2c(C)nn(C)c2C(N)=O)c1 228947392 MYXYEYPGTXADKD-UHFFFAOYSA-N 229.283 1.803 0 40 BDAB CN(C)[C@H](Cc1ccccc1F)C(=O)O 41225382 IHRSBMYRQHCVTJ-SNVBAGLBSA-N 211.236 1.383 0 40 BDAB C1CC(c2noc([C@@H]3CCCNC3)n2)C1 83120095 LAQFVWYALJVRDX-SECBINFHSA-N 207.277 1.804 0 40 BDAB COc1ccc(OC)c(C[C@@H](OC)C(=O)O)c1 225116333 TXJTWNRGSUTQOY-LLVKDONJSA-N 240.255 1.346 0 40 BDAB CCOC[C@@H]1OCCc2cn(CCOC)nc21 96044233 RBQRRVJUVGRADS-NSHDSACASA-N 240.303 1.180 0 40 BDAB Cc1cc(N2CC[C@H](C(=O)O)C2)nc(C2CC2)n1 96516967 SIVWADSTQIYGRF-JTQLQIEISA-N 247.298 1.573 0 40 BDAB Cc1occc1C(=O)N1CC[C@H]2NC(=O)CC[C@@H]21 96083133 QZSJFIZHAPHKRE-MNOVXSKESA-N 248.282 1.081 0 40 BDAB Cn1ccc2cccc(C(=O)O)c2c1=O 95628783 MUZUJNHOVKHARY-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB C1CCc2c(CN3CCCNCC3)n[nH]c2C1 96523652 OFFULBDPROJLEH-UHFFFAOYSA-N 234.347 1.084 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1ccccc1F 96510017 QOZCXRWFZDRLCL-JTQLQIEISA-N 232.276 1.294 0 40 BDAB CC[C@@H](C)[C@H](N)CN(C)Cc1cn(C)nc1C 96523963 CIECQBFSPNZESK-ZWNOBZJWSA-N 238.379 1.534 0 40 BDAB c1coc(-c2cnc([C@@H]3CCCNC3)cn2)n1 257266759 MEJUTTVVOHNLCD-SECBINFHSA-N 230.271 1.599 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1[C@H]2O 256053408 RINRTCPEHBWEKD-IMSYWVGJSA-N 227.304 1.671 0 40 BDAB CS[C@H](C)C(=O)NCc1cccnc1 40523278 SLXNERISQOEUJD-MRVPVSSYSA-N 210.302 1.449 0 40 BDAB NC(=O)c1ccccc1NC(=O)C(F)(F)F 257185 SZWRFMZUFNVSCI-UHFFFAOYSA-N 232.161 1.286 0 40 BDAB O=C(O)c1[nH]nnc1Nc1ccccc1 32105456 QLPAJQMELGXQCL-UHFFFAOYSA-N 204.189 1.247 0 40 BDAB OC[C@@H]1CCN(c2cnc3ccccc3n2)C1 52018057 XMZBSWURAVFMKO-SNVBAGLBSA-N 229.283 1.448 0 40 BDAB CC(C)n1ncc2c1C[C@H](CO)CCC2 575424006 IXUUYOKODCRYNO-SNVBAGLBSA-N 208.305 1.951 0 40 BDAB OCCCN1CC[C@H](c2cccc(F)c2)C1 69879558 LPUCXZBWZQSUKA-LBPRGKRZSA-N 223.291 1.997 0 40 BDAB C[C@@H](C(=O)O)N(C)[C@@H]1CCCSC1 82249836 PGGGMPIBZCBHLL-JGVFFNPUSA-N 203.307 1.287 0 40 BDAB CC1(NC(=O)Nc2nccs2)CCOCC1 89919497 NHSPCCISLYETSB-UHFFFAOYSA-N 241.316 1.834 0 40 BDAB O=C(CSc1cccs1)N1CCOCC1 40510971 UHIZHYCJSRFBQB-UHFFFAOYSA-N 243.353 1.699 0 40 BDAB O=C(CC1(O)CCCC1)Nc1cccc(CO)c1 95447693 WFBQZSUESIOLRY-UHFFFAOYSA-N 249.310 1.813 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H](N)CC1(F)F 606301408 SYJPCDJHRFQDAX-BQBZGAKWSA-N 236.262 1.636 0 40 BDAB CCn1nnc2c(NC3CCCCC3)ncnc21 5250479 ROJBMUIVINXRTC-UHFFFAOYSA-N 246.318 1.986 0 40 BDAB CCOC(=O)[C@@H]1CC2(CCCCC2)CN1 148834117 JHSUKCYURQTSJI-JTQLQIEISA-N 211.305 1.862 0 40 BDAB CCN(CC)C[C@@H](O)Cc1ccc(OC)cc1 6382454 FVVQKJUABXKHIN-ZDUSSCGKSA-N 237.343 1.940 0 40 BDAB O=C1NC(=S)N/C1=C\c1c(F)cccc1F 3347101 JUMAAOBPUUGODF-YWEYNIOJSA-N 240.234 1.310 0 40 BDAB COC(=O)c1ccc2c(c1)[C@@H](C)C(=O)N2 575440973 BZRJGVBZVGVUTD-ZCFIWIBFSA-N 205.213 1.529 0 40 BDAB COc1ccc(CC(=O)Nc2cn[nH]c2)cc1 35237546 SMPOGINKWFIFRS-UHFFFAOYSA-N 231.255 1.600 0 40 BDAB Cc1ccc(C(=O)OCC(=O)N2CCCC2)cc1 3237389 KYQCIFYXLPHBLJ-UHFFFAOYSA-N 247.294 1.774 0 40 BDAB C[C@@H](Nc1ncnc2c1cnn2C)[C@H]1CCCO1 31526870 DVUUFKHHVFLYHA-PSASIEDQSA-N 247.302 1.343 0 40 BDAB COC(=O)c1cc(P(C)(C)=O)cs1 1887606927 JBMUXIMCJLYVJI-UHFFFAOYSA-N 218.214 1.783 0 40 BDAB CCOC(OCC)[C@H]1CN2CCC1CC2 43503312 YXYUABGQXBZYLC-NSHDSACASA-N 213.321 1.727 0 40 BDAB Cc1noc(CNC(=O)/C=C/c2ccccc2)n1 38680810 NWLPIRDSFNIRMH-BQYQJAHWSA-N 243.266 1.708 0 40 BDAB CCOC[C@@H]1CCN(C(=O)C2[C@H]3CCC[C@H]23)C1 101466102 DPGSDKATJUEEQX-WOPDTQHZSA-N 237.343 1.918 0 40 BDAB CC(=O)OCC(=O)Nc1ccccc1C 114073 ZHWDCRPJNVKOLJ-UHFFFAOYSA-N 207.229 1.497 0 40 BDAB O=C(NCC1CCCC1)c1ccc(O)nn1 29924912 KIPFZYOWJUIAPT-UHFFFAOYSA-N 221.260 1.102 0 40 BDAB C[C@H](C(=O)O)[C@H]1Nc2ccccc2NC1=O 1650402 GBZUOJQTBDVDKV-IMTBSYHQSA-N 220.228 1.140 0 40 BDAB C[C@@H]1Cc2ccc(OCCN(C)C)cc2[C@@H]1O 1668191 CEOBYMIETDTWSK-QMTHXVAHSA-N 235.327 1.853 0 40 BDAB CC(=O)Nc1cc(N)cc(NC(C)=O)c1 1742647 LZBDHQJAHVRQDI-UHFFFAOYSA-N 207.233 1.186 0 40 BDAB CCCNc1nc(Cl)nc(NCC)n1 2565754 MKPLRLYVGXPSQU-UHFFFAOYSA-N 215.688 1.779 0 40 BDAB O=C1C(O)=Nc2nc(-c3ccccc3)nn21 3162860 HQVKUIGJTRSGDD-UHFFFAOYSA-N 214.184 1.187 0 40 BDAB N[C@@H](C(=O)O)c1ccc2ncccc2c1 4202972 JPXYXBXZXMZGFY-SNVBAGLBSA-N 202.213 1.319 0 40 BDAB O=C1N=C(O)N=C(O)/C1=C(/O)c1ccccc1O 103561346 DAXMTRRVQMYPSY-UHFFFAOYSA-N 248.194 1.072 0 40 BDAB COC(=O)[C@@H](C)N(C)Cc1ccoc1C 42295004 FRMCXWNJUUKOQO-MRVPVSSYSA-N 211.261 1.581 0 40 BDAB NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1 54887919 MWEKPMNBVMMXKO-UHFFFAOYSA-N 221.647 1.829 0 40 BDAB COC(=O)c1cccc(OC[C@@H]2CCNC2)c1 42772753 CBRTZMWTYINZPA-SNVBAGLBSA-N 235.283 1.462 0 40 BDAB CCNC(=O)c1cn(C)c2ccccc12 12545125 JBZKPXZYJHUZCI-UHFFFAOYSA-N 202.257 1.928 0 40 BDAB CCOc1cc2nc(C)nnc2cc1F 1425143 MEMGFGMYSNOSDG-UHFFFAOYSA-N 207.208 1.871 0 40 BDAB Cc1ccc(S(=O)(=O)NCC2CC2)cc1 25671957 GNUOMSBHCFMXQF-UHFFFAOYSA-N 225.313 1.683 0 40 BDAB Nc1nc(Nc2ccccc2)c2nc[nH]c2n1 1652254 AWRCGEJILTVONY-UHFFFAOYSA-N 226.243 1.679 0 40 BDAB C[C@@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)O)C2=O)C1(C)C 100314833 WQESTXBGOYWEQR-AYHNYZOXSA-N 232.301 1.124 0 40 BDAB O=C(CCNc1ccccc1)N1CCOCC1 58306248 PEBDUDHQIJLVTP-UHFFFAOYSA-N 234.299 1.347 0 40 BDAB COc1ccc(-n2nnc(C(N)=S)c2C)cc1 45918741 KUTKGLZKODOCEE-UHFFFAOYSA-N 248.311 1.219 0 40 BDAB C[C@@H]1CCCN(C(=S)SCC(=O)O)C1 3440538 MVHAGEYWNWUNDP-SSDOTTSWSA-N 233.358 1.821 0 40 BDAB Cc1nc([C@@H]2CC(=O)N(c3ccccc3)C2)no1 49060289 JUWWHJJKJBDESC-SNVBAGLBSA-N 243.266 1.899 0 40 BDAB Brc1ccccc1[C@@H]1CNCCN1 38541304 ZDTWPFQUEVKTCT-JTQLQIEISA-N 241.132 1.683 0 40 BDAB Cc1ccc(C)c(NCC(=O)NC2CC2)c1 9379346 YCPQELZVCGPBKX-UHFFFAOYSA-N 218.300 1.994 0 40 BDAB O=C1CC/[N+](=C\c2c(F)cccc2Cl)N1 5248561 PVJRQGDVGVAEIP-MKMNVTDBSA-O 227.646 1.345 0 40 BDAB CN(CCNC(=O)c1cc(C2CC2)[nH]n1)C1CC1 65457537 BXXDRKLQFLYZGJ-UHFFFAOYSA-N 248.330 1.111 0 40 BDAB C=C(Oc1cc(OC)ccc1O)C(=O)O 14488428 ZYDSNEAHMPKNPG-UHFFFAOYSA-N 210.185 1.378 0 40 BDAB CC(C)[C@@H]1NC(=O)N[C@@H](CC(=O)O)C1(C)C 5847224 ZBAUWHVYDITMCK-CBAPKCEASA-N 228.292 1.193 0 40 BDAB CC(C)c1cc(=O)[nH]c(S[C@H](C)C(=O)O)n1 4943275 RXYWHDHZEVZLCP-ZCFIWIBFSA-N 242.300 1.459 0 40 BDAB Cc1ccc(N)c(OCC(=O)N(C)C)c1 19505729 BAMDTUSMNSBAHT-UHFFFAOYSA-N 208.261 1.044 0 40 BDAB in-vitro CNC(=S)N(C)CCc1ccccn1 7528757 UOENIVAZRJZELS-UHFFFAOYSA-N 209.318 1.060 0 40 BDAB CSCC[C@@H](NC(=O)NCC(C)C)C(=O)O 16032450 VVPKYLBVFRTCBT-MRVPVSSYSA-N 248.348 1.148 0 40 BDAB Cc1ccccc1[C@H]1CCCN1C(=O)C1CNC1 91412288 ZMWWYKSGCZXEQE-CQSZACIVSA-N 244.338 1.878 0 40 BDAB Cc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1 19772567 GZJVTMVMILIYHD-GFCCVEGCSA-N 239.340 1.272 0 40 BDAB CC(C)N(C)C(=O)CN1CCCC[C@H]1[C@@H](C)O 69737185 GPDBGZGOZCANGZ-NEPJUHHUSA-N 242.363 1.089 0 40 BDAB N=C(N)c1ccc(OCc2cccnc2)cc1 19802509 ZKLYDBDCOYGUPZ-UHFFFAOYSA-N 227.267 1.945 0 40 BDAB C[C@H](NC[C@@H]1CN2CCC[C@@H]2CO1)C(C)(C)C 95421917 KIRVRSRUXYZZDN-YNEHKIRRSA-N 240.391 1.874 0 40 BDAB C/C=C/C[C@H](CO)NC(=O)OC(C)(C)C 95883286 SUDUBZVFUWTVSC-VUHVRTRXSA-N 215.293 1.838 0 40 BDAB in-vitro Cc1cc(CNC(=O)NCc2ccncc2)no1 95955031 JCMZZUJDYPLLKU-UHFFFAOYSA-N 246.270 1.377 0 40 BDAB COc1cc(N)c(C(=O)NC2CC2)cc1OC 20155514 FMIMCIIANAXATA-UHFFFAOYSA-N 236.271 1.178 0 40 BDAB CCOC(=O)[C@@H]1CCCCN1CC(F)(F)F 75608801 GGFAFQWTYBSAGH-QMMMGPOBSA-N 239.237 1.966 0 40 BDAB CCCc1nnc(NC(=O)CCOC)s1 28228218 FRJOUGNWLZERFW-UHFFFAOYSA-N 229.305 1.466 0 40 BDAB Clc1nc(-c2ccco2)n(-c2ncccn2)n1 22126034 SRAKVZDLVKHYBH-UHFFFAOYSA-N 247.645 1.971 0 40 BDAB CC(C)[C@@H](c1ccccc1)S(N)(=O)=O 50349657 ZRNHOPPLLOIBOE-JTQLQIEISA-N 213.302 1.672 0 40 BDAB in-vitro COC(=O)c1cccc(CN2CCC(N)CC2)c1 36754640 HIIRZONXDHZZJJ-UHFFFAOYSA-N 248.326 1.396 0 40 BDAB CC(C)[C@]1(C(=O)O)CC[C@@](C)(C(=O)O)O1 3846255 LZIXTQVXBKQFGI-UWVGGRQHSA-N 216.233 1.120 0 40 BDAB biogenic N[C@H]1CCC[C@@H]1NCCc1cccs1 218874512 WJGVXTQYDKCYTE-QWRGUYRKSA-N 210.346 1.760 0 40 BDAB CN1C(=O)[C@H](N)[C@H]1c1ccc(Cl)cc1 72228284 QZJGSLDHBOPDRJ-RKDXNWHRSA-N 210.664 1.180 0 40 BDAB OCCNCc1nccc2ccccc12 79422036 NWHCPPIEVAEFRD-UHFFFAOYSA-N 202.257 1.317 0 40 BDAB CC(C)N(C)[C@H]1CCCC[C@@H]1NCC(=O)O 79419761 BGVCLLPQIGTKJH-QWRGUYRKSA-N 228.336 1.312 0 40 BDAB CC(=O)N1CCC(O)(c2cccc(C)c2)CC1 72351161 GQFIOZOKRBCRCT-UHFFFAOYSA-N 233.311 1.825 0 40 BDAB Cc1nc(-c2cccc(C(=O)O)c2)n(C)n1 61811309 VKYBVHGCQPPTNW-UHFFFAOYSA-N 217.228 1.489 0 40 BDAB Cn1cc2c(N)nc(-c3ccccc3)nc2n1 49784878 LJGRGJTVEJEIDI-UHFFFAOYSA-N 225.255 1.613 0 40 BDAB O=C(CCC(F)(F)F)N1CC(n2nccn2)C1 1849493164 XFIXWTSMTOPDEG-UHFFFAOYSA-N 248.208 1.004 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@H](N)C1 41028239 IDSVVYHDAKKHTM-NSHDSACASA-N 218.300 1.558 0 40 BDAB CCCCOC(=O)[C@](C)(O)C(=O)CCC 83406691 CNSKPKFRZWONQZ-LLVKDONJSA-N 216.277 1.450 0 40 BDAB CN(N)c1ncc(Cl)cc1Br 199542613 TUOWBQUNSZNLPK-UHFFFAOYSA-N 236.500 1.807 0 40 BDAB CN1C[C@@H](CN)[C@H](c2ccc(F)cc2)C1 82945367 VFJQQDKNVMXPLG-PWSUYJOCSA-N 208.280 1.430 0 40 BDAB COc1ccc(OCC(=O)O)cc1OC 146377780 KIQCIOGYLAKKJT-UHFFFAOYSA-N 212.201 1.167 0 40 BDAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccco1 96057755 UUJJTNLYYLPPOZ-YNEHKIRRSA-N 237.299 1.658 0 40 BDAB CCCCC(=O)N1CC[C@@]2(CCOC2)C1 96051063 FVTNNXNCPZKFGG-GFCCVEGCSA-N 211.305 1.816 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)N2CC(O)C2)C1(C)C 95412728 VMMWCHGSOHGKLR-GHMZBOCLSA-N 223.316 1.428 0 40 BDAB O=C(O)CCN1CCc2c(ncn2C2CC2)C1 96511375 SFYVRAXRUVOPDB-UHFFFAOYSA-N 235.287 1.051 0 40 BDAB CNCc1nnc2ccc(-c3ccccc3)nn12 96530160 MLOTXEOPUJRRIC-UHFFFAOYSA-N 239.282 1.511 0 40 BDAB CN1CCC[C@@]2(CNC(c3ccccc3)=N2)C1 242687719 USIKDRAAQPBJKJ-CQSZACIVSA-N 229.327 1.501 0 40 BDAB Cc1cc(C(=O)N2CCC2)c(C)n1[C@H]1CCOC1 527716491 NFLFFBXOCRMVMX-LBPRGKRZSA-N 248.326 1.912 0 40 BDAB c1cn(-c2ccnc([C@@H]3CCCNC3)c2)cn1 257326931 WZDPXLUJJTVJQO-LLVKDONJSA-N 228.299 1.734 0 40 BDAB Cn1nnc2c(F)c(Br)ccc21 725343400 URMZEHMDGQGSED-UHFFFAOYSA-N 230.040 1.870 0 40 BDAB Cc1cc(C(=O)N2CCNC[C@H]2C)ccc1F 63058210 UEHXEAXAFWTCRB-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB Nc1ccc2nc(Br)[nH]c2c1 306641729 REYFQRYDSPLISL-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB O=C(/C=C/c1cccc(Cl)c1)NCCO 2006149 BFCYBKWECBNWRH-SNAWJCMRSA-N 225.675 1.462 0 40 BDAB CCNC(=O)C(=O)Nc1cc(C)cc(C)c1 5184029 OERQDTAZMQGWNN-UHFFFAOYSA-N 220.272 1.378 0 40 BDAB O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1F 11727216 YEYWMGLAFZZFLF-JTQLQIEISA-N 237.230 1.401 0 40 BDAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(O)cc1 12341278 XGZDHPODGNQHAX-RYUDHWBXSA-N 243.262 1.848 0 40 BDAB NCc1ccc(-n2cc(Cl)cn2)cc1 12395427 RRPBVAZFGFIHSP-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB Cc1cc(NCCCCCCN)nc(N)n1 15418416 UKKUQDHHYGGLDZ-UHFFFAOYSA-N 223.324 1.298 0 40 BDAB Cc1cc(S(=O)(=O)O)cc2c(N)snc12 16282043 DAHYVLVTKIYHCB-UHFFFAOYSA-N 244.297 1.434 0 40 BDAB CCc1c(C)c2cc(N)ccc2[nH]c1=O 17004434 GMVZKFGGIOPWBO-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB C[C@@H]1CCCC[C@@]12C(=O)NC(=S)N=C2O 18202946 KGDCIRWEMPZYQW-ZCFIWIBFSA-N 226.301 1.554 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H]1CCCNC1 19410856 VMMVKFDXSFIKOX-WDEREUQCSA-N 210.321 1.387 0 40 BDAB COC(=O)/C(=C/c1c[nH]c2ccccc12)NC=O 1586942 ZAHSXZHCAHDIKL-SDQBBNPISA-N 244.250 1.428 0 40 BDAB C[C@@H](O)c1ccc(OCC(=O)N(C)C)cc1 21952251 MDLHUWLSMRBNNL-SECBINFHSA-N 223.272 1.207 0 40 BDAB in-vitro CN1CCCC[C@H]1COc1ncc(Cl)cn1 585650778 FCXNAEWPCXNKLY-JTQLQIEISA-N 241.722 1.993 0 40 BDAB O=C(O)c1ccc(-c2ccc(C(=O)O)o2)o1 39222889 RYXMQWKLSUMGJU-UHFFFAOYSA-N 222.152 1.936 0 40 BDAB O=C(c1ccccn1)N1Cc2cncnc2C1 96366305 GWXFHSYPDUURAJ-UHFFFAOYSA-N 226.239 1.028 0 40 BDAB CCCCC(=O)Nc1sccc1C(N)=O 4275758 BCVDIKWSOCRNLE-UHFFFAOYSA-N 226.301 1.976 0 40 BDAB CN(Cc1ccc(F)cc1F)[C@H]1COC[C@H]1O 336505660 XQLCKDMTWVGPFB-NWDGAFQWSA-N 243.253 1.156 0 40 BDAB O=C(O)[C@@H]1CSC(c2ccccc2O)=N1 87530989 CECDPVOEINSAQG-ZETCQYMHSA-N 223.253 1.339 0 40 BDAB biogenic,in-vitro COC(=O)C[C@@](C)(CN)c1ccccc1OC 97430378 FTJYLPHHKNWQGB-ZDUSSCGKSA-N 237.299 1.475 0 40 BDAB CC(=O)c1cccc(O[C@@H](C)C(=O)NC2CC2)c1 20297758 QESRETWQVUXKPK-JTQLQIEISA-N 247.294 1.935 0 40 BDAB O[C@@H](/C=C/Nc1ccccn1)C(F)(F)F 100453961 QDSXUIUWGNKOBN-KNIZRNDPSA-N 218.178 1.930 0 40 BDAB CNS(=O)(=O)c1c(C)cc(C)cc1C 305130 MIMYTDNFDINXHB-UHFFFAOYSA-N 213.302 1.520 0 40 BDAB in-vitro O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCSCC1 102366048 NLMBMYYTCVWVPZ-KXUCPTDWSA-N 227.329 1.129 0 40 BDAB CC(C)[C@H](NCCC(N)=O)c1ccc(F)cc1 32899655 AGQWGNPUYHPYER-ZDUSSCGKSA-N 238.306 1.988 0 40 BDAB Cc1cccc(C)c1OCC(=O)N1CCOCC1 190542 COYCQQJGCCNRLR-UHFFFAOYSA-N 249.310 1.541 0 40 BDAB CCOC(=O)c1cnc2cc(C)nn2c1COC 531787 LTMJYGUGUBEDIV-UHFFFAOYSA-N 249.270 1.361 0 40 BDAB CC1=C(c2ccccc2)OS(=O)(=O)N=C1O 2032157 ZOKWYUROYRVTNI-UHFFFAOYSA-N 239.252 1.649 0 40 BDAB CC[C@@]1(Cc2ccccc2)SCC(=O)NC1=O 2035397 XIKPBEIHRZZEBM-ZDUSSCGKSA-N 249.335 1.768 0 40 BDAB CN1CC[C@@H](SC(=S)N2CCCC2)C1=O 78757790 MNMAYCAOUWWEJI-MRVPVSSYSA-N 244.385 1.331 0 40 BDAB CC1(C)CN(C(=O)Cc2ccon2)C1(C)C 79912608 IWYMJHUTIDVYIX-UHFFFAOYSA-N 222.288 1.864 0 40 BDAB O=C(NCc1ccc[nH]1)c1ccc2c(c1)OCO2 41565560 JFOPXNKEAHHDEP-UHFFFAOYSA-N 244.250 1.673 0 40 BDAB Cn1c(=O)n(C[C@@H]2CS2)c2ccccc21 4793638 XJXHNEXIORRGTH-MRVPVSSYSA-N 220.297 1.455 0 40 BDAB CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 6039278 ZQNHPPBUHNMQIO-UHFFFAOYSA-N 242.300 1.073 0 40 BDAB in-vivo Cc1nccc2scc(S(=O)(=O)O)c12 6143897 YERWDDJTYYPUNH-UHFFFAOYSA-N 229.282 1.851 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NCCC(C)C 6791425 JEIGSSRKJAPZBJ-VIFPVBQESA-N 214.309 1.063 0 40 BDAB Cc1csc(N2CCC[C@H](C(=O)O)C2)n1 22173974 PPQOXDSSWJFEEK-QMMMGPOBSA-N 226.301 1.753 0 40 BDAB in-vitro CNC(=O)c1cc(-c2csc(C)n2)c[nH]1 53274682 GTZYJRILFXCEMK-UHFFFAOYSA-N 221.285 1.806 0 40 BDAB COc1ccc2ncc3c(N)n[nH]c3c2c1 53994944 YRCQMBAJXZSTLF-UHFFFAOYSA-N 214.228 1.702 0 40 BDAB Nc1nn(CC(F)(F)F)cc1Br 12357565 NYAYADBWPUJNNP-UHFFFAOYSA-N 244.014 1.790 0 40 BDAB in-vitro COc1ccc([C@@H](O)[C@@H](C)S(C)(=O)=O)cc1 54930698 OIXQHYPNQWRHLM-KCJUWKMLSA-N 244.312 1.162 0 40 BDAB OC[C@H]1CCCN1C[C@H](O)c1cccc(F)c1 69895850 OSEAZCIPVIVMLF-OLZOCXBDSA-N 239.290 1.316 0 40 BDAB Clc1ccc(C[C@H]2CNCCO2)cc1 59470845 SPUGFTAFIPYATD-NSHDSACASA-N 211.692 1.871 0 40 BDAB CC1(C)CCc2sc(N)c(C(N)=O)c21 101352663 HCPNPSLZEHZZDE-UHFFFAOYSA-N 210.302 1.653 0 40 BDAB CCOC(=O)CCC(C(=O)CC)C(=O)CC 57219260 PITDRLRISCGUDJ-UHFFFAOYSA-N 228.288 1.904 0 40 BDAB N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1 44659940 IHBAOXCCDNCTLW-UTUOFQBUSA-N 216.284 1.102 0 40 BDAB in-vitro Cn1nc(N)c2c1NC(=O)C[C@H]2c1ccco1 26422048 ZRELBLVZJOBYQJ-LURJTMIESA-N 232.243 1.069 0 40 BDAB COC[C@H](C)NC(=O)CN(C)C1CCCCC1 58160983 NVJCNDFCGZKUER-NSHDSACASA-N 242.363 1.402 0 40 BDAB CC(=O)[C@@H]1[C@H]2NC(=O)N[C@@]1(C)Oc1ccccc12 101653136 ADYPZCPTTOFRPG-MDZLAQPJSA-N 246.266 1.354 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)O)C[C@H]12 100458964 VWXMXVVMJQHITP-WRWORJQWSA-N 227.260 1.471 0 40 BDAB Cc1cc(C)nc(NCCc2cncn2C)n1 97108391 RYYGRIKXZUHTMO-UHFFFAOYSA-N 231.303 1.482 0 40 BDAB CCCCC(=O)N[C@H](C)c1cnn(C)c1 27919894 DQMBQDWVFWJZHJ-SECBINFHSA-N 209.293 1.788 0 40 BDAB COCc1nn(C)c(N)c1-c1ccc(F)cc1 26512011 WALTYYRNDQJSAO-UHFFFAOYSA-N 235.262 1.955 0 40 BDAB C[C@@H](C(=O)OC(C)(C)C)n1ccc(C(=O)O)n1 408716505 NTLANZIDVDBZBY-ZETCQYMHSA-N 240.259 1.484 0 40 BDAB C[C@H]1CCNC[C@@H]1N(C)C(=O)OC(C)(C)C 117733723 GEUGTHQTDCPAHY-UWVGGRQHSA-N 228.336 1.851 0 40 BDAB CCCCCCNS(=O)(=O)c1cnn(C)c1 46033792 WJDRYJOQYASJAR-UHFFFAOYSA-N 245.348 1.279 0 40 BDAB COc1ccc(Cl)c(C[C@@H](N)C(=O)O)c1F 38530069 VWUCVGXVDGKDBN-SSDOTTSWSA-N 247.653 1.442 0 40 BDAB CCOC(=O)[C@@H]1N=C(Br)N=C1C 63763922 QSEPBLJNTIAAAG-RXMQYKEDSA-N 233.065 1.144 0 40 BDAB C[C@@H]1C[C@@H](N(C)Cc2ccc(F)cc2)C(=O)O1 65554907 YNUMAGASWBQHFV-BXKDBHETSA-N 237.274 1.962 0 40 BDAB O=C(NCCCO)Nc1ccc2c(c1)CCC2 65547774 TVABWGJHHNKPQD-UHFFFAOYSA-N 234.299 1.679 0 40 BDAB CC(=O)Nc1cccc(NC(C)=O)c1C 5378368 NAXDRCLBFGZQSR-UHFFFAOYSA-N 206.245 1.912 0 40 BDAB CC[C@H](COC)NC(=O)Nc1ccc(C)cn1 96010674 IKDDXKAFFNDGBS-SNVBAGLBSA-N 237.303 1.937 0 40 BDAB Cc1cc(NC(=O)CCC(F)(F)F)nc(=O)[nH]1 96007610 DPEAOBIHAAYDIS-UHFFFAOYSA-N 249.192 1.359 0 40 BDAB CC1(C)CN2C(=O)CNC[C@H]2c2ccccc21 19789122 HSHUPZSTRKOOFD-LBPRGKRZSA-N 230.311 1.451 0 40 BDAB O=C(O)c1ccc(=O)n(Cc2cccc(F)c2)c1 21804277 IPIVGLPUCOHKRK-UHFFFAOYSA-N 247.225 1.734 0 40 BDAB Cc1cnc(C(=O)NCc2ccccc2F)cn1 7755466 ZABGXAOVBYVKFV-UHFFFAOYSA-N 245.257 1.854 0 40 BDAB Cc1cnn([C@H](C)[C@@H](C)NCCn2cncn2)c1 69489399 VYLMRZXLOQNHSM-VXGBXAGGSA-N 248.334 1.022 0 40 BDAB CC1CCN(C(=O)c2ccc[nH]c2=O)CC1 17355722 MUWWFAZISMEGAB-UHFFFAOYSA-N 220.272 1.247 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2[C@H](C)N)n[nH]1 70378889 KEDKFWVWTBEAIX-GXSJLCMTSA-N 236.319 1.060 0 40 BDAB FC(F)(F)[C@H]1CNC[C@@H]1C(F)(F)F 71790833 FFXGRLTZDZQINO-IMJSIDKUSA-N 207.117 1.947 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)C2CCC2)[C@@H]1CN 69726560 TWHODMUGBDIUMO-MWLCHTKSSA-N 210.321 1.372 0 40 BDAB CCCC1(O)CN(C(=O)OC(C)(C)C)C1 84193927 QORFCPGELQOTPJ-UHFFFAOYSA-N 215.293 1.768 0 40 BDAB NC(=O)c1cccc(CSc2cn[nH]n2)c1 84364023 MBCMNJVHKMJMBW-UHFFFAOYSA-N 234.284 1.196 0 40 BDAB NC(=O)[C@H]1C[C@@]12CCCc1ccccc12 95404725 TZXXNVLCOUTFAV-DGCLKSJQSA-N 201.269 1.766 0 40 BDAB Cn1nnc(-c2ccccc2)c1C(=O)O 74208950 WDWFXKJOPRBBHR-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB COCCSc1cc(Cl)nc(N)n1 85696308 MNEXCMGDKLJUGE-UHFFFAOYSA-N 219.697 1.451 0 40 BDAB C[C@@H](NC(=O)c1cnccn1)c1cccnc1 74892047 QIXQERQJKJYXSN-SECBINFHSA-N 228.255 1.363 0 40 BDAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccon1 28225455 YPJGYFWCFUVDGT-SFYZADRCSA-N 236.227 1.280 0 40 BDAB COc1ccc(CN2CCC[C@H]2CO)cc1C 23280688 WRDSOJMIIPSFKM-ZDUSSCGKSA-N 235.327 1.960 0 40 BDAB C[C@H](N)[C@H]1CCCCN1C(=O)c1ccccn1 63193426 RRRIJBSZRZINDK-CMPLNLGQSA-N 233.315 1.424 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@H]1CCCN1 37022730 NCJWFUVOHXYXCM-GHMZBOCLSA-N 210.321 1.530 0 40 BDAB CCOC(=O)[C@H](N)c1ccc(OC)cc1OC 37514895 DRYIHRUQMVFKMR-LLVKDONJSA-N 239.271 1.267 0 40 BDAB COC(=O)c1cccc(CN2CCNC[C@@H]2C)c1 39952489 VZTRZUHQVWHAKU-NSHDSACASA-N 248.326 1.267 0 40 BDAB CCNC(=O)Nc1nnc(-c2ccco2)o1 38550576 TUYWQTAJRXGEHK-UHFFFAOYSA-N 222.204 1.471 0 40 BDAB CC(C)c1nc2nccc(-c3ccnn3C)n2n1 524735099 VICVPZDIPPRYEV-UHFFFAOYSA-N 242.286 1.648 0 40 BDAB CCOC(=O)C(F)(F)[C@H]1CCCCN1 217481823 DPRKWWUURWTNPW-SSDOTTSWSA-N 207.220 1.327 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)NC1CCCC1 30990364 KHELWXBISPISQT-UHFFFAOYSA-N 236.319 1.504 0 40 BDAB Cc1c(N)cccc1-c1nnc2n1CCC2 32936438 QUNWOWFTXZDCNS-UHFFFAOYSA-N 214.272 1.782 0 40 BDAB COc1cccc(CNC2CCNCC2)c1 38041463 NPTLNWOEYIOFLU-UHFFFAOYSA-N 220.316 1.537 0 40 BDAB O=C([C@@H]1C[C@@H]1c1cccs1)N1CCNCC1 38478294 YCLPEQPVIBGQNZ-VHSXEESVSA-N 236.340 1.283 0 40 BDAB O=C(O)c1ccc(N2CCCOC2=O)cc1 33414773 IXFLJRWKXYVANE-UHFFFAOYSA-N 221.212 1.732 0 40 BDAB CN1CCN(Cc2ccc(N)cc2C2CC2)CC1 71256239 YJKGTUQPAYJZAG-UHFFFAOYSA-N 245.370 1.894 0 40 BDAB CC(=O)Nc1ccc(-n2ccnc2)nc1 30600032 AJARLQOQQRCMNP-UHFFFAOYSA-N 202.217 1.226 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccc(C)cc1F 32960639 ZGKUZCXOMFKROR-MRVPVSSYSA-N 238.262 1.597 0 40 BDAB Cc1nc(N2CCOCC2)ccc1[C@@H](C)N 72224601 VFCUZKXQZKDMDH-SECBINFHSA-N 221.304 1.246 0 40 BDAB COC(=O)CCCOc1ccc(CO)cc1 37286916 AIUBKMZNEJLCED-UHFFFAOYSA-N 224.256 1.511 0 40 BDAB Cn1cc(C(=O)c2cccc(F)c2)cn1 36944421 VQRFSGRHVONHAQ-UHFFFAOYSA-N 204.204 1.790 0 40 BDAB in-vitro CCOCCCN1CCN[C@H]2CCCC[C@H]21 218830476 KZKNJYKAMVANNE-QWHCGFSZSA-N 226.364 1.629 0 40 BDAB FC(F)(F)c1nn(CC2CC2)c2c1CNCC2 217525801 GYESJVWSQGHLHN-UHFFFAOYSA-N 245.248 1.958 0 40 BDAB N[C@@H](CC(=O)N1CCC[C@@H]1CO)c1ccccc1 42434909 PSAMTEUAVZRDSB-OLZOCXBDSA-N 248.326 1.060 0 40 BDAB CCCn1cc([C@H](O)C2(CN)CCC2)cn1 85395974 TZWBMYLRYRXZDN-NSHDSACASA-N 223.320 1.456 0 40 BDAB O=C(O)[C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1 82164240 FQWHXFWCSTWEHH-SCSAIBSYSA-N 234.177 1.618 0 40 BDAB CCc1nc(Cn2nc(C)sc2=O)cs1 192467587 UUYFDEBXJYRQOE-UHFFFAOYSA-N 241.341 1.680 0 40 BDAB CC1CCC(NC(=O)c2cn[nH]n2)CC1 88330192 UJJWEKOOKLJRHP-UHFFFAOYSA-N 208.265 1.113 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@@H]2CN)cc1 83017746 HKMUZIJDOFHNOP-AAEUAGOBSA-N 220.316 1.299 0 40 BDAB COc1cccnc1N1CCC(OC)CC1 527832480 JLYQAURZSKEXOP-UHFFFAOYSA-N 222.288 1.705 0 40 BDAB CNC(=O)c1cc(N)c(NC)cc1Cl 225728912 NBRXGTPGQUXKAH-UHFFFAOYSA-N 213.668 1.324 0 40 BDAB CSC[C@H](C)C(=O)N(C)c1cn[nH]c1 95407012 QQBBYHGAWJJDJC-ZETCQYMHSA-N 213.306 1.372 0 40 BDAB CCn1nccc1CN1CCCC[C@H]1CN 96523613 PPVWMWDODPODLH-NSHDSACASA-N 222.336 1.216 0 40 BDAB COC(=O)CCc1c(C)nc(C2CC2)[nH]c1=O 96530937 YTQQOQMDCZNFJB-UHFFFAOYSA-N 236.271 1.061 0 40 BDAB CC(C)=C[C@H]1[C@@H](C(=O)N2CC[C@H](O)C2)C1(C)C 98016412 PJEMFWVXBCGZIY-SRVKXCTJSA-N 237.343 1.818 0 40 BDAB C[C@H](CNS(C)(=O)=O)c1ccc(F)c(F)c1 98013712 NRRPEDNGUSXHJP-SSDOTTSWSA-N 249.282 1.618 0 40 BDAB Cc1ccc(CN2C[C@@H](CO)OC[C@@H]2C)c(C)c1 92041994 QIGWNQKIPVSOLE-ZFWWWQNUSA-N 249.354 1.885 0 40 BDAB Cc1cc(C)c(CN)c(OCC(F)F)n1 95097309 AGKDDEKTIPBJSY-UHFFFAOYSA-N 216.231 1.801 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@H]2CO)c1 242620198 PXVHDGQRKTXDLF-WCQYABFASA-N 221.300 1.333 0 40 BDAB CC(C)Cn1nccc1CNC[C@@H]1CCCO1 256051509 JKWSRGIIYATFAA-ZDUSSCGKSA-N 237.347 1.808 0 40 BDAB CC(C)Cn1nccc1CNc1cnn(C)c1 256052333 MXTBVAGLXNOZOY-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB CCCOC(=O)c1csc(NC(C)=O)n1 43768885 OPYGMEGDMOWQLA-UHFFFAOYSA-N 228.273 1.668 0 40 BDAB CCn1ncc2c1C[C@H](C(=O)O)CCC2 575422293 BBILPYJDUZDRAV-MRVPVSSYSA-N 208.261 1.483 0 40 BDAB COC(=O)c1ccc2c(c1)[C@H](C)C(=O)N2 575440972 BZRJGVBZVGVUTD-LURJTMIESA-N 205.213 1.529 0 40 BDAB Cc1nc([C@H]2CCOC2)sc1C(=O)O 51691239 YCYAFPPJVNYIHM-LURJTMIESA-N 213.258 1.654 0 40 BDAB in-vitro CN(C)[C@H](CNC(=O)C1CC1)Cc1ccccc1 57288018 OSJLCEDAHCMWLD-AWEZNQCLSA-N 246.354 1.686 0 40 BDAB O=C(N[C@@H](C(=O)O)C1CC1)OCc1ccccc1 54500224 HURBVFYCLCMKGU-LLVKDONJSA-N 249.266 1.776 0 40 BDAB in-vitro COc1ccc(NC(=O)c2cccnc2)cn1 17296579 CXOYCQYEVSXBNT-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB Cc1csc2c(=O)n(Cc3ccon3)cnc12 195411013 MKXMUTFKZLHPDP-UHFFFAOYSA-N 247.279 1.803 0 40 BDAB CCn1ncc(C(=O)N2CCC[C@@H](C)C2)c1N 1548919465 YRSUDURNEUWJGP-SECBINFHSA-N 236.319 1.357 0 40 BDAB OCc1c(Br)ccnc1Cl 238707051 JNXKBYCNKINKER-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB in-vitro CCC(CC)C(=O)NCc1cn(C)nc1C 12009325 NIKGDUFHPMSSHW-UHFFFAOYSA-N 223.320 1.781 0 40 BDAB CCn1nccc1[C@H]1CCCN1CCC(=O)O 12398753 YJHUEWOZLOWIFJ-SNVBAGLBSA-N 237.303 1.515 0 40 BDAB O=NNc1ccc(Br)cn1 13213087 OFEHIWKCTJCFCZ-UHFFFAOYSA-N 202.011 1.937 0 40 BDAB Cc1cc(=O)n2c(nc3ccccc32)o1 13216512 WJAKFVBQXOUUEI-UHFFFAOYSA-N 200.197 1.749 0 40 BDAB CCOCCc1c(O)nc(SC)nc1O 13597222 XZJPBUNHECRIEW-UHFFFAOYSA-N 230.289 1.189 0 40 BDAB O=c1[nH]c(CNC2CCCC2)nc2ccccc12 13998017 ZKPFMAIRYWVKPN-UHFFFAOYSA-N 243.310 1.955 0 40 BDAB CN(C)C1(CN)CCN(Cc2ccccc2)CC1 19429930 AHFISPYDKVATDB-UHFFFAOYSA-N 247.386 1.542 0 40 BDAB Cc1cc(C(F)(F)F)nc([C@H]2COCCN2)n1 19686713 BAPWTKULDQYSML-SSDOTTSWSA-N 247.220 1.465 0 40 BDAB COc1ccc(/C=C2/CCN(C(C)=O)C2=O)cc1 1653840 RQUUOXDOEVQTQP-XFXZXTDPSA-N 245.278 1.857 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2C[C@H]1CO2 200244376 AFSUTCDGMZZMFA-NWDGAFQWSA-N 233.267 1.796 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(CC2CCCCC2)C1 1888913464 VOOHZAQIKNKFCD-LLVKDONJSA-N 239.315 1.588 0 40 BDAB Cn1cc(CN2CC(Oc3ccncc3)C2)cn1 1889090329 BPDOKMIQMPZVLE-UHFFFAOYSA-N 244.298 1.078 0 40 BDAB CCOc1ccc(N)cc1C(=O)NCC1CC1 20155845 OUUWHLRAIOZLAX-UHFFFAOYSA-N 234.299 1.807 0 40 BDAB C[C@H]1C[C@@H](Sc2ccccn2)C(=O)O1 40477965 RPVFCVWYZRDLCL-JGVFFNPUSA-N 209.270 1.878 0 40 BDAB NC[C@@H]1Cc2cc(Br)ccc2O1 20221785 ORIKFZRVWPCELV-QMMMGPOBSA-N 228.089 1.711 0 40 BDAB CC(C)c1nnc(NC(=O)N[C@@H](C)CO)s1 40526755 WSKOWMPIEGIAAU-LURJTMIESA-N 244.320 1.164 0 40 BDAB C[C@H](Cc1ccccc1)[n+]1cc(N)on1 20805626 UDUSHLMWUKFPIU-SECBINFHSA-N 204.253 1.348 0 40 BDAB in-man COc1cc(OC)cc(-c2nc(N)no2)c1 82539227 KLUOOFKSPLEHEP-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB in-vitro C[C@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(C)N2 88555 RXZWKHJERYXKOD-GZMMTYOYSA-N 227.377 1.853 0 40 BDAB O=C(O)[C@@H]1CCCN1Cc1ccccn1 8699076 JXAKWFRDECJWGV-JTQLQIEISA-N 206.245 1.131 0 40 BDAB C[C@H]1COCCN1c1ncnc2sccc12 46479310 PUCBCKLAOWCMSE-QMMMGPOBSA-N 235.312 1.916 0 40 BDAB C[C@H]1CSC=[N+]1C[C@@H](O)c1ccccc1 1707346 WWIJZDOVCPQYKX-CMPLNLGQSA-N 222.333 1.896 0 40 BDAB COC(=O)c1cccn1C(=O)c1ccccc1N 1725239 LQPPKHDCQUPZIL-UHFFFAOYSA-N 244.250 1.545 0 40 BDAB CN(C)C[C@@H]1CCCC[C@H](CN(C)C)C1=O 3593638 QDDPJRXRDUAAMR-TXEJJXNPSA-N 226.364 1.485 0 40 BDAB Cc1cccc(C)c1-n1c(C)nn(C)c1=O 4088948 BUVIBYLIRCHULD-UHFFFAOYSA-N 217.272 1.496 0 40 BDAB NC(=S)N1CCCN1c1ccccc1 509212 YAPTURSFMKYIMD-UHFFFAOYSA-N 207.302 1.357 0 40 BDAB O=C1C[C@@H](c2ccc3c(c2)OCO3)CN1 509597 TUCXDHYZZAZWLO-MRVPVSSYSA-N 205.213 1.019 0 40 BDAB CC(=O)NCC(C)(C)N1C[C@@H](C)O[C@H](C)C1 41911140 WVPRPUBFNTYSTC-NXEZZACHSA-N 228.336 1.010 0 40 BDAB C[C@H](c1ccccn1)N1CCC[C@@H](CO)C1 100191354 CCCKFMGXAZWYAU-VXGBXAGGSA-N 220.316 1.847 0 40 BDAB FC(F)(F)Cc1noc([C@@H]2CCCCN2)n1 42413026 DTYBFUUREDZJGA-LURJTMIESA-N 235.209 1.989 0 40 BDAB COc1cc(CNC(=O)c2cc(C)n[nH]2)ccn1 54303371 MYFYMLLWCUPUHE-UHFFFAOYSA-N 246.270 1.052 0 40 BDAB CCC(=O)NC[C@H](c1ccsc1)N(C)C 12348950 UOSBGTJOXSVASZ-SNVBAGLBSA-N 226.345 1.877 0 40 BDAB COc1cccc(C2=NO[C@H](C(=O)O)C2)c1 12396754 NJIQUJAJLOOAOX-JTQLQIEISA-N 221.212 1.273 0 40 BDAB in-vitro O=C(O)[C@@H]1CNC[C@@H]1c1ccccc1Cl 56958688 JGQMSOHBYCXLNS-RKDXNWHRSA-N 225.675 1.728 0 40 BDAB CC(C)(C)c1ccc(S(N)(=O)=O)s1 34624823 BVMUUMYMJQJIGU-UHFFFAOYSA-N 219.331 1.693 0 40 BDAB in-vitro Cc1nnc(-c2ccccn2)c2conc12 1403003 ZAZWTXCKHUTXRT-UHFFFAOYSA-N 212.212 1.988 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@@H]2C1 84225119 LDCZQGWHLLGWAH-WDEREUQCSA-N 240.347 1.853 0 40 BDAB COc1c(C)cc(Br)cc1C(N)=O 2032931 QPNZLTGSRAEQOP-UHFFFAOYSA-N 244.088 1.865 0 40 BDAB CCn1ccc(C(=O)N2CCC(C)CC2)n1 28576488 DPLHQFTUDFWRCK-UHFFFAOYSA-N 221.304 1.775 0 40 BDAB COC(=O)CCCCCNC(=O)NC1CC1 48068363 SQVSRXHVHMMPQI-UHFFFAOYSA-N 228.292 1.181 0 40 BDAB CCSc1ncc(CNCCCOC)cn1 62717326 GJLVIGZNOPOJLE-UHFFFAOYSA-N 241.360 1.715 0 40 BDAB O=C(Nc1c[nH]ccc1=O)c1ccccn1 45827732 ROQNBGZYQKHFIX-UHFFFAOYSA-N 215.212 1.022 0 40 BDAB Cc1csc(N2C(=N)S[C@@H](C)C2=O)n1 11689761 BCYNSLNZQDIDCH-YFKPBYRVSA-N 227.314 1.855 0 40 BDAB O=C(NC(=S)NC1CC1)c1ccccc1 2582390 RVJMZQUNVVIKPI-UHFFFAOYSA-N 220.297 1.453 0 40 BDAB NCCC(=O)Nc1ccc(F)c(Cl)c1 11755173 DJAUDAYRVUUHLB-UHFFFAOYSA-N 216.643 1.766 0 40 BDAB O=C([C@@H]1CCCN1)N1CCc2ccccc21 11754417 DHGXXNNPGNHFHF-NSHDSACASA-N 216.284 1.328 0 40 BDAB COc1ccc([C@@H]2NC(=O)NC2=O)cc1Cl 59914417 CHTMUGXSILRLJZ-QMMMGPOBSA-N 240.646 1.229 0 40 BDAB in-vitro COC(=O)c1cc(N)c(Br)cc1F 62350406 MKKZUPHIDZNPEV-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB in-vitro CCOC(=O)c1cc(N)cc(COC)c1 62350446 FCBNFOUDNNWWME-UHFFFAOYSA-N 209.245 1.592 0 40 BDAB in-vitro CON(C)C(=O)c1ccc2c(c1)OCCCO2 48442969 SLLDPMVJKODGBA-UHFFFAOYSA-N 237.255 1.481 0 40 BDAB O[C@@H]1CCCN(Cc2nc3ccccc3o2)C1 48581146 ILIUOECPHURSIS-SNVBAGLBSA-N 232.283 1.785 0 40 BDAB NC(=O)NC(=O)CSc1ccc(F)cc1 3512097 KOAYXBWEBXDDSH-UHFFFAOYSA-N 228.248 1.113 0 40 BDAB CCOc1ccc(S(N)(=O)=O)cc1OCC 4207117 SRYAXGQHQSSIHQ-UHFFFAOYSA-N 245.300 1.131 0 40 BDAB in-vitro CC(C)N1C(=O)C(=O)N(Cc2ccccc2)C1=O 6435961 TYDKUZKZTYFYQQ-UHFFFAOYSA-N 246.266 1.386 0 40 BDAB CNC(=O)CN(C)[C@@H](C)Cc1ccc(C)cc1 71915934 CPLPHPVDADSSOB-LBPRGKRZSA-N 234.343 1.604 0 40 BDAB CCn1c(=S)sc2c(=O)[nH]cnc21 15239858 LTYKZOAXAICOEW-UHFFFAOYSA-N 213.287 1.535 0 40 BDAB CC(C)CC(=O)N1CCC[C@H]([C@H](C)N)C1 69725126 YJWPUCDOXDYKGG-QWRGUYRKSA-N 212.337 1.618 0 40 BDAB Cc1snnc1C(=O)NCc1ccccn1 28575675 UCYCDYOCFBCKHJ-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB CC(C)(C)c1cn2c(n1)CC[C@@H](C(=O)O)C2 66054777 KCHMRYKNHDAQNF-MRVPVSSYSA-N 222.288 1.828 0 40 BDAB CN(C)C(=O)c1ccc(Cn2cncn2)cc1 32904174 MOWPBBGCZVFLCV-UHFFFAOYSA-N 230.271 1.028 0 40 BDAB COC(=O)c1cc(N)c(Br)c(F)c1 62350616 RBVUFLIIFGRBRK-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB COC(=O)[C@@]12CC[C@](C)([C@@H]1C(=O)O)C2(C)C 218261138 VPMKDMPRGDBLAQ-UPZJHPNMSA-N 226.272 1.687 0 40 BDAB CCC[C@@H](C)NC(=O)C1CCN(C)CC1 72849059 OKZLLFUCAQVTBQ-SNVBAGLBSA-N 212.337 1.633 0 40 BDAB COc1cccc(C(=O)N2CCN=C2C)c1 32647768 CRWBXHWEVQXABN-UHFFFAOYSA-N 218.256 1.569 0 40 BDAB CNC[C@H](C)CNC(=O)c1ccc(F)c(C)c1 148833122 FWCRWIPSISZMAB-VIFPVBQESA-N 238.306 1.719 0 40 BDAB COc1ccc(C[C@@H](N)CC(=O)O)cc1F 74478416 RHJFAJSEHJRQFB-MRVPVSSYSA-N 227.235 1.179 0 40 BDAB Cc1cnc(C(=O)N2CCC[C@H](C)C2)cn1 33023558 HGNMTWWYLVEPKV-VIFPVBQESA-N 219.288 1.657 0 40 BDAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CN 37497108 XDICKIMLZKPPHP-QMMMGPOBSA-N 210.252 1.304 0 40 BDAB CCN(CC)C(=O)[C@@H]1Cc2ccccc2C(=O)O1 32674662 HZAWHXUMPNCTPN-LBPRGKRZSA-N 247.294 1.637 0 40 BDAB CCN1CCN(c2ncc(C(=O)O)cc2C)CC1 72222580 HBQJAKDBLZASJR-UHFFFAOYSA-N 249.314 1.230 0 40 BDAB c1cnc(Nc2nccc([C@H]3CCNC3)n2)nc1 72354553 NNGLQWJWTICHTA-VIFPVBQESA-N 242.286 1.087 0 40 BDAB Cc1cccc(Cc2cn(C)c(N)n2)c1 199550874 NUYHQVOBYFPTIV-UHFFFAOYSA-N 201.273 1.902 0 40 BDAB CC(C)c1ncc(C2=NO[C@H](C(=O)O)C2)cn1 226078564 AJZUUBZCYQEMOW-VIFPVBQESA-N 235.243 1.178 0 40 BDAB COc1cc(/C=C\C(=O)O)ccc1OCCO 195771371 YNUMZJCKFQVSRH-HYXAFXHYSA-N 238.239 1.164 0 40 BDAB CCOC(=O)c1cn2c(n1)OC(Cl)=CC2 228970349 HRVLMVYFRMJOHA-UHFFFAOYSA-N 228.635 1.532 0 40 BDAB CCOC(=O)c1coc(N2CCCCC2)n1 86865156 KYDGXIQPAPKDDH-UHFFFAOYSA-N 224.260 1.842 0 40 BDAB Cc1ccn2c3c(nc2c1)CC[C@H](C(=O)O)C3 76052301 VCJGQTOXWWODCZ-VIFPVBQESA-N 230.267 1.832 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@H]2CCC[C@H]21 89817836 NWNQYUGWOHSSQB-UTUOFQBUSA-N 223.316 1.957 0 40 BDAB O=C1N=Cc2c(Br)cc(O)cc21 85345516 NDENLYPWSXOAII-UHFFFAOYSA-N 226.029 1.727 0 40 BDAB Cc1ccc(C)c(-c2noc(CCN)n2)c1 82536015 GGIJXRFQZKQURX-UHFFFAOYSA-N 217.272 1.855 0 40 BDAB Cn1cnnc1SCCCN1CCCCC1 195570137 YCQYJRHMWGKRBG-UHFFFAOYSA-N 240.376 1.783 0 40 BDAB Cc1nn(C)cc1CNCc1cnn(C(C)C)c1 232782729 RSGSGGDHISJBNH-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB COCCN1C(Cl)=N[C@H]2CCCC[C@@H]21 95620221 ZLVSSZUQQRGSIT-IUCAKERBSA-N 216.712 1.854 0 40 BDAB CCc1cc(NC(=O)CCCn2ccnc2)n[nH]1 96421685 HISPOFJLXKTQFU-UHFFFAOYSA-N 247.302 1.588 0 40 BDAB NC(=O)c1cc(F)cc(Br)c1F 95930274 QLQHCHOZUYQYFN-UHFFFAOYSA-N 236.015 1.826 0 40 BDAB Cc1ccc(N2CCN(C[C@H](C)N)CC2)c(C)c1 96523927 NIKAZEINGHWAMN-AWEZNQCLSA-N 247.386 1.773 0 40 BDAB CCOCC[C@H]1CCOC12CCNCC2 253386054 VLFJRDNOTQJHQS-NSHDSACASA-N 213.321 1.572 0 40 BDAB C[C@H](NC(=O)/C=C/c1cnn(C)c1)c1ccco1 48260532 QPERCRDRPNPECB-PORFMDCZSA-N 245.282 1.904 0 40 BDAB O=C(N[C@@H](c1nnn[nH]1)C1CC1)c1ccccc1 68575835 YSMJJYHSLAYXNI-SNVBAGLBSA-N 243.270 1.081 0 40 BDAB in-vitro COC(=O)[C@H]1CC(F)(F)CC[C@@H]1C(=O)O 953033983 SDPFVSZBQQPYAG-WDSKDSINSA-N 222.187 1.296 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@@]2(C)C1 95635339 XGAAYIFPSORVNO-PELKAZGASA-N 225.288 1.832 0 40 BDAB in-vitro CC(C)CCNC(=O)Nc1cccn(C)c1=O 95960907 PBSZPOJBUSALKG-UHFFFAOYSA-N 237.303 1.553 0 40 BDAB NC(=O)[C@@H]1CCCC[C@@H]1NCC1CCC1 97103585 OJBJXYAEKWGPEK-MNOVXSKESA-N 210.321 1.420 0 40 BDAB Cc1cccc(C(=O)N2CCCN2)c1C 195556082 SFNWUPPJWZVCFR-UHFFFAOYSA-N 204.273 1.654 0 40 BDAB CCCc1nc(CN[C@H](C)[C@@H]2CCOC2)no1 195567068 BOETUEIXFUMWFH-NXEZZACHSA-N 239.319 1.537 0 40 BDAB O=C(O)c1cncc(CN2CCCCC2)c1 198445794 JJTAZZMTUGEHLH-UHFFFAOYSA-N 220.272 1.766 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C(=O)O)[C@@H]2C1 258252420 MPPZAZVZDNQLNZ-DJLDLDEBSA-N 241.287 1.574 0 40 BDAB CCn1ccn2nc3c(c2c1=O)CCCC3 2298031327 NSMBDMYCIKCPPB-UHFFFAOYSA-N 217.272 1.395 0 40 BDAB C[C@@H]1CCOn2c1nc1ccccc1c2=O 5493111 RAZVUHLVEUTMIK-MRVPVSSYSA-N 216.240 1.332 0 40 BDAB CCCCOc1ccc(NC[SH](=O)=O)cn1 13282632 WRFMMALFUWIFSQ-UHFFFAOYSA-N 244.316 1.241 0 40 BDAB NCCC(=O)Nc1nnc(-c2ccco2)s1 108236550 OFBMPONHTPMOHS-UHFFFAOYSA-N 238.272 1.085 0 40 BDAB CCOCC(=O)Nc1ccc(N)cc1C 20157080 RVQWCGFNTTWRHM-UHFFFAOYSA-N 208.261 1.552 0 40 BDAB COC(=O)CSc1nnnn1C1CCCC1 20358591 CUMWKOFSPXQRHK-UHFFFAOYSA-N 242.304 1.053 0 40 BDAB O=C(NCc1cccnc1)c1ccco1 362954 QDYSGQOURQGXDH-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB O=C1CSC(Nc2ccc3c(c2)OCO3)=N1 339055 KBWRKUAYZQEHPT-UHFFFAOYSA-N 236.252 1.457 0 40 BDAB Nc1nc(Cl)cc(N[C@@H]2CCCC[C@@H]2O)n1 60342773 CBPUKEUJXGUPQL-RQJHMYQMSA-N 242.710 1.428 0 40 BDAB Cc1cc(Br)ccc1NC(=O)CN 2656590 DIBQYHZXHHVBBK-UHFFFAOYSA-N 243.104 1.655 0 40 BDAB in-vitro CC(=O)NC[C@@H](c1c(F)cccc1F)N(C)C 78734879 AJAJKEVAEXCVLQ-NSHDSACASA-N 242.269 1.704 0 40 BDAB CN1CCC[C@H](C(=O)c2cccnc2)C1=O 2583571 PCOQHFLEFHSFHP-SNVBAGLBSA-N 218.256 1.133 0 40 BDAB in-vitro O=C(O)[C@@]1(Cc2ccsc2)CCCN1 4241257 PCTJHIHRDWVCGP-JTQLQIEISA-N 211.286 1.497 0 40 BDAB COC(=O)N(C)CC(=O)Nc1cccc(C)c1 41611397 KJYSHQSHNUBLFQ-UHFFFAOYSA-N 236.271 1.632 0 40 BDAB Cc1cnc(C(=O)Nc2ccnn2C(C)C)cn1 22289576 LDWDOSIEDMWQGV-UHFFFAOYSA-N 245.286 1.815 0 40 BDAB C[C@@H](NC(=O)/C=C/C(=O)O)[C@H]1C[C@@H]2CC[C@@H]1C2 103045060 WQGNQWAISCVIII-CCKBRIGJSA-N 237.299 1.568 0 40 BDAB CC(C)N(C)Cc1cnc2n1CCN[C@@H]2C 107491731 MGTIVKYUTVTQBE-SNVBAGLBSA-N 222.336 1.388 0 40 BDAB CCOC(=O)C(=O)[C@H]1CCc2ccccc2C1=O 100042956 RBOWCRFKIGSQKA-NSHDSACASA-N 246.262 1.564 0 40 BDAB COC(=O)c1cccnc1N(C)CCSC 97140762 BSVUBVDGDYMSHO-UHFFFAOYSA-N 240.328 1.667 0 40 BDAB COc1cccc(CNC(=O)[C@@H]2C[C@H]2C)c1 25422761 IAOZCYHKWVIJTC-BXKDBHETSA-N 219.284 1.967 0 40 BDAB CC[C@H]1CN(CCOC(=O)N(C)C)CCS1 97109165 YGOGDMUBVIFPFJ-JTQLQIEISA-N 246.376 1.512 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)Nc1nncn1C 97143505 XPDRIKKBQGYHOB-VIFPVBQESA-N 246.270 1.221 0 40 BDAB N[C@H]1CC2(CCC2)S(=O)(=O)c2ccccc21 114233073 NCIUAXAINSTJNR-JTQLQIEISA-N 237.324 1.787 0 40 BDAB CCn1cc(NC(=O)NCc2ccoc2)cn1 44971612 YBIJPIIEMLAXEE-UHFFFAOYSA-N 234.259 1.818 0 40 BDAB COCCN(Cc1ccco1)C(=O)[C@H]1C[C@@H]1C 45417119 WPXCXJSULUMHEI-JQWIXIFHSA-N 237.299 1.911 0 40 BDAB NC1CCN(Cc2nc3ccccc3[nH]2)CC1 36754467 JSBNZEGYOKPCOA-UHFFFAOYSA-N 230.315 1.486 0 40 BDAB in-vitro OCc1nc(-c2cccc(Cl)c2)no1 36757608 WHCCISKGRFFFQM-UHFFFAOYSA-N 210.620 1.882 0 40 BDAB in-vitro CCCn1nccc1CNc1cnn(C)c1C 20351020 ZNUABWLGYZIWIH-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB Nc1cccc(NC(=O)c2ccccn2)c1 2578401 MYJSOVSWKGXJEF-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB CCOC(=O)c1ccccc1CC(C)=O 2580260 ORRRDJZGTPZYJH-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB CCCCNC(=O)c1cc(N)n(CC)n1 408716259 KQJQVLNRTKSFFL-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB CN(C(=O)c1ccnc(-n2ccnc2)c1)C1CC1 63728310 OKBDGFHTFFMUPP-UHFFFAOYSA-N 242.282 1.502 0 40 BDAB Cc1ccc(N2CCC[C@H](C(=O)O)C2)nc1 19257535 RVNXUDOVNWFLKL-JTQLQIEISA-N 220.272 1.691 0 40 BDAB in-vitro Cc1cc(=O)[nH]c(N2CCC[C@@H](C)C2)n1 5625823 UYDSORRDUGJICD-MRVPVSSYSA-N 207.277 1.315 0 40 BDAB Cc1ccccc1CCNC(=O)C1(C(=O)O)CC1 94186640 OWERQBCGSMOPSL-UHFFFAOYSA-N 247.294 1.519 0 40 BDAB O=C(Nc1ccccc1)C(=O)Nc1cccnc1 15909409 QNHODDLRAOHBDD-UHFFFAOYSA-N 241.250 1.659 0 40 BDAB CCCCCNCc1cnc(NC)nc1 62717448 DVGXTUMCCRFIPH-UHFFFAOYSA-N 208.309 1.798 0 40 BDAB COc1ncccc1CN[C@@H]1CCN(C2CC2)C1 61983459 USTALOWPQACMFF-GFCCVEGCSA-N 247.342 1.417 0 40 BDAB CN[C@@H]1CCCN(C(=O)c2cccnc2C)C1 94649146 ODOUGGMJGCZNHP-LLVKDONJSA-N 233.315 1.214 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2CON[C@H]2C1 95080455 CTIQOBZAVKTZKX-RYUDHWBXSA-N 248.282 1.158 0 40 BDAB in-vitro CCCOC(=O)CCNC(=O)[C@H]1C[C@@H]1C 84756661 JGCAQPOGHZUQHZ-IUCAKERBSA-N 213.277 1.102 0 40 BDAB COC(=O)c1oc(CS[C@@H](C)CO)cc1C 95408516 SMPKLGFGQJNHBO-QMMMGPOBSA-N 244.312 1.989 0 40 BDAB O=C(C1CCCC1)N1C[C@@H]2CCC[C@H](C1)C2O 95960455 FGGXTPFWPLQYID-FUNVUKJBSA-N 237.343 1.796 0 40 BDAB CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O 69554137 SPVDQWMZORVWCR-JTQLQIEISA-N 243.209 1.097 0 40 BDAB CN1CCC[C@]1(CCCc1cccnc1)C(=O)O 72344198 KOBKRQZIIZGCBI-CQSZACIVSA-N 248.326 1.953 0 40 BDAB O[C@H]1CCN(c2nc3ccccc3o2)C1 61707390 HXDISUFYLUUTLD-QMMMGPOBSA-N 204.229 1.399 0 40 BDAB COc1ccc(C2(O)CCN(C)CC2)cc1 34453226 GCSXGKPZMCKCKJ-UHFFFAOYSA-N 221.300 1.608 0 40 BDAB COc1ccccc1C(=O)N(C)[C@H]1CCNC1 37539682 YCZLEVUAOIBUBK-JTQLQIEISA-N 234.299 1.129 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1N2 306309517 SENOIERVHIUDCX-IWSPIJDZSA-N 212.293 1.404 0 40 BDAB C[C@@]1(c2cc[nH]n2)CCCN(c2ncccn2)C1 72187533 HGOTZZRUANSOME-CYBMUJFWSA-N 243.314 1.758 0 40 BDAB COC(=O)CCc1ccc2[nH]c(C)cc(=O)c2c1 217773829 CAOTZVYWJTUOFX-UHFFFAOYSA-N 245.278 1.942 0 40 BDAB Cc1cccc([C@H]2CCCN(C(=O)CN)C2)n1 72383393 QDAVSWBEVQNBLZ-NSHDSACASA-N 233.315 1.055 0 40 BDAB O=C(O)c1cc(Br)cc2c1OCO2 39240405 QLRIAHYAWFMMSW-UHFFFAOYSA-N 245.028 1.876 0 40 BDAB N[C@H]1CCCN(c2cc(C3CC3)ncn2)C1 212232425 LMYZIOZBLFJWOP-JTQLQIEISA-N 218.304 1.282 0 40 BDAB Cc1cccc(-c2ccn(CCN)n2)c1 72206334 YLAHNKMCVVRLLB-UHFFFAOYSA-N 201.273 1.817 0 40 BDAB Nc1cc(-c2ccc3nccnc3c2)n[nH]1 61415415 XHLNJHVHEHSVGH-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB CN[C@H]1CCCN(Cc2cncs2)C1 72203312 COBFGPNQUZWRIP-VIFPVBQESA-N 211.334 1.327 0 40 BDAB Cc1ccc(C)c(CS(=O)(=O)O)c1 35588023 WPZJXWDOCPWQLQ-UHFFFAOYSA-N 200.259 1.691 0 40 BDAB COC(=O)CN1c2ccccc2OC[C@H]1C 78950536 CZFGDXBTKCYYIZ-SECBINFHSA-N 221.256 1.447 0 40 BDAB COc1ccc([C@H]2CN(C(C)=O)CCN2)cc1 72344370 LGVUYQRZZSWTHM-CYBMUJFWSA-N 234.299 1.188 0 40 BDAB O=CN1CCC[C@@H]1c1ccc(NC2CC2)nc1 72213766 CSYGEFLLWIRFNU-GFCCVEGCSA-N 231.299 1.949 0 40 BDAB O[C@@]1(CCc2ccccc2)CCCNC1 72275954 VDJQZFHZIAWZAZ-CYBMUJFWSA-N 205.301 1.734 0 40 BDAB CN1N[C@@](C)(c2ccc(Cl)cc2)NC1=S 225342261 RSFVJHUPUFCYTO-JTQLQIEISA-N 241.747 1.837 0 40 BDAB O[C@@H](Cn1cnc2ccccc21)C(F)(F)F 82680374 KBMFLXWMMNJZCU-VIFPVBQESA-N 230.189 1.960 0 40 BDAB Cc1ccc(F)c(CN(C)C[C@H](C)O)c1 130706584 NDZWONANOCUKIM-JTQLQIEISA-N 211.280 1.947 0 40 BDAB CC[C@@H](C)CC(=O)N1CC[C@](F)(C(=O)OC)C1 225631647 BVRDBKYRKGXQQL-BXKDBHETSA-N 245.294 1.536 0 40 BDAB C[C@H]1[C@@H](N)CC(=O)N1Cc1ccccc1 84367775 WAOBUUMLISOCEV-ONGXEEELSA-N 204.273 1.135 0 40 BDAB Clc1ccc(O[C@@H]2CCCNC2)nn1 40434750 AFAQCDVDGPIHIZ-SSDOTTSWSA-N 213.668 1.261 0 40 BDAB CCOC(=O)N1CCc2c(O)cccc21 220261720 ANTRULOAGGHURT-UHFFFAOYSA-N 207.229 1.911 0 40 BDAB COC(=O)NC[C@]1(O)CCOc2ccccc21 85470300 QQWZWMOODABJIC-GFCCVEGCSA-N 237.255 1.013 0 40 BDAB NCC1CCN(Cc2cc(C3CC3)[nH]n2)CC1 96523637 CBZSHBLDOZRPEZ-UHFFFAOYSA-N 234.347 1.458 0 40 BDAB COC(=O)[C@@H](N)c1ccc(OC)cc1F 95639336 HPBDHFSVJXEIRS-VIFPVBQESA-N 213.208 1.007 0 40 BDAB Nc1nccc(I)c1F 98175283 RNDRHBMMPKFNLJ-UHFFFAOYSA-N 238.003 1.408 0 40 BDAB C1CCC(N2CCOC3(CCNCC3)C2)CC1 96531558 HKYZYJJMLNSZTG-UHFFFAOYSA-N 238.375 1.774 0 40 BDAB COC[C@@H](C)NC[C@](C)(O)c1ccc(F)cc1 90890934 YFGYGTMUPJSECE-MFKMUULPSA-N 241.306 1.658 0 40 BDAB Cc1cc(N(C)C)cc([C@H]2CNCCO2)n1 257198066 RNTIDQYXOLPLQR-GFCCVEGCSA-N 221.304 1.117 0 40 BDAB CC[C@H]1[C@H](C(=O)O)CC(=O)N1c1ccccc1 521396002 BMTVIDKHQBSNRG-MNOVXSKESA-N 233.267 1.903 0 40 BDAB CC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2 257316819 VHDLQTFEOLWRRQ-QNWHQSFQSA-N 222.332 1.528 0 40 BDAB O=C(NCC(F)F)C1Cc2ccccc2C1 277756392 VQRQPEUUWDOWCQ-UHFFFAOYSA-N 225.238 1.783 0 40 BDAB CC(=O)c1ccc2c(c1)oc(=O)n2[C@H](C)C(=O)O 96539611 AYKNRZZYERSBCY-ZCFIWIBFSA-N 249.222 1.443 0 40 BDAB CC(C)n1ncc2c1CC[C@H](C(=N)N)C2 575424853 PDUIPJUHQNZMJV-QMMMGPOBSA-N 206.293 1.505 0 40 BDAB O=C(NC[C@H](c1ccco1)n1cccn1)C1CC1 575606408 VQNLOMUATOWJTM-LLVKDONJSA-N 245.282 1.592 0 40 BDAB c1cc2c(N3CCSCC3)ncnc2cn1 1565521958 KEFZABKFVLLEAW-UHFFFAOYSA-N 232.312 1.578 0 40 BDAB FC(F)(F)C(F)(F)OC[C@@H]1CCCN1 91252385 QCBAZMVMKIOSFG-YFKPBYRVSA-N 219.153 1.910 0 40 BDAB CCC[C@@](C)(CO)NC(=O)c1ccc(C)n1C 97095283 ARTZRVQCLFTACH-ZDUSSCGKSA-N 238.331 1.614 0 40 BDAB CCCNC(=O)NCCc1ccccc1 5951888 IBRSHXWKHHFVLC-UHFFFAOYSA-N 206.289 1.938 0 40 BDAB CC(C)[C@H](O)[C@](C)(O)CC[C@@H](CO)C(C)C 13404651 JHCIOLXJEDAKNO-RWMBFGLXSA-N 232.364 1.799 0 40 BDAB O=C(O)C[C@@H](Cc1ccc(F)cc1)C(=O)O 13545994 FOCYAYIEXHRVJD-MRVPVSSYSA-N 226.203 1.544 0 40 BDAB CNc1nc(N)nc(OC(C)C)c1N=O 14982082 VCIRDVJYCTWHQI-UHFFFAOYSA-N 211.225 1.286 0 40 BDAB Cc1nc2ccccc2c(=O)n1N1[C@H]2CCC[C@H]21 18175699 CCDHIIZKBXUFID-MPYYAJLASA-N 241.294 1.578 0 40 BDAB CCOc1nc(C)c(NC(C)=O)c(C)n1 206719352 AONNVDOIJSOOCV-UHFFFAOYSA-N 209.249 1.451 0 40 BDAB CC(=O)N1CCC(CNC2CCOCC2)CC1 225522970 JUZJAOQZFFHGFR-UHFFFAOYSA-N 240.347 1.014 0 40 BDAB CCOC(=O)c1[nH]nc2c1C[C@@H](C)CC2 259465483 AOMGVAPEYCLBKH-ZETCQYMHSA-N 208.261 1.711 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN1 19413500 KGIPTYYJKKZVAG-LLVKDONJSA-N 222.263 1.194 0 40 BDAB O=C(O)c1cc(OC(F)F)cc(C(=O)O)c1 1857778813 GBCSQFWUQGHALI-UHFFFAOYSA-N 232.138 1.684 0 40 BDAB CN1CCC[C@@H]1COc1ncccc1F 585654304 QNQAKPWLDFEXJD-SECBINFHSA-N 210.252 1.694 0 40 BDAB O=C(O)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 100002525 NTUMBFHGMUZUBG-ITSCGTHASA-N 247.298 1.658 0 40 BDAB COC[C@H](C)NC(=O)[C@@]1(C)CC1(Cl)Cl 40161027 ZMSDOIMAGXDBHD-POYBYMJQSA-N 240.130 1.721 0 40 BDAB COC(=O)CSc1nnc(CSC)o1 40477668 DNAPKRCLUNKOFL-UHFFFAOYSA-N 234.302 1.198 0 40 BDAB c1ccc2c(OC3CCNCC3)ncnc2c1 51865663 SCOKIRWASSBAFB-UHFFFAOYSA-N 229.283 1.761 0 40 BDAB CC1=NN(C(=S)Nc2ccccc2)C(=O)C1 40345 FURHTOSVGHPHHI-UHFFFAOYSA-N 233.296 1.992 0 40 BDAB Cc1cccc(NC(=O)N[C@H](C)C(=O)N(C)C)c1 32927933 QBVCGOOXVAIZKQ-SNVBAGLBSA-N 249.314 1.593 0 40 BDAB COc1cc2[nH]cc(C=O)c2cc1OC 489636 KANXUNBQBBJFAC-UHFFFAOYSA-N 205.213 1.998 0 40 BDAB CC[C@H](Cc1ccccc1)C(=O)NC(N)=O 1577519 OZBQWXRWNSSGJO-SNVBAGLBSA-N 220.272 1.450 0 40 BDAB Cc1nc(N)nc(Cl)c1CCC1OCCO1 1713521 NJJAUKGDSXWHMC-UHFFFAOYSA-N 243.694 1.326 0 40 BDAB CC(C)(C)N1C(=O)c2ccc(N)cc2C1=O 4245344 MLCYAJRMKUYECI-UHFFFAOYSA-N 218.256 1.663 0 40 BDAB CCCCCNc1nc2c(N)ncnc2[nH]1 4367296 UCZRVWOSFMDFQY-UHFFFAOYSA-N 220.280 1.537 0 40 BDAB O=C1[C@H]2[C@H]3C[C@@H]4[C@@H]5C[C@](Br)([C@H]24)[C@@H]1[C@@H]35 100019683 ONLMMKWZAHZSBP-OWPLJGCQSA-N 239.112 1.851 0 40 BDAB COC(=O)[C@]12C[C@@H]1C(=O)c1cc(F)ccc1O2 103702538 DPMOBOCMRVWCJX-PELKAZGASA-N 236.198 1.333 0 40 BDAB Cc1nc2cc([C@H]3CCCNC3)nn2c(O)c1C 100227199 KOWUAYFLIGESIZ-JTQLQIEISA-N 246.314 1.519 0 40 BDAB Cn1cc(NC(=O)Cc2cccs2)cn1 25311699 MOBJBYGFEFLYSV-UHFFFAOYSA-N 221.285 1.663 0 40 BDAB CNC[C@@H]1CCCN1Cc1ccccc1 22910243 GSXQCTVTYCDGDP-ZDUSSCGKSA-N 204.317 1.870 0 40 BDAB O=C(O)c1ccc(C(=O)NCC2CC2)cc1 35347433 YZDXLFCRDPDHDO-UHFFFAOYSA-N 219.240 1.525 0 40 BDAB Cc1ccnn1CC(=O)NCc1ccc(F)cc1 28576957 OBGUGURQDMUHEH-UHFFFAOYSA-N 247.273 1.647 0 40 BDAB c1coc(-c2nc([C@@H]3CCCNC3)no2)c1 62257260 FBGPLEXCQXZQIW-MRVPVSSYSA-N 219.244 1.797 0 40 BDAB Cc1ccc(CC(=O)Nc2cc(C)on2)cn1 48726944 LQPOGYLKICGRQO-UHFFFAOYSA-N 231.255 1.868 0 40 BDAB O=C(OCc1ccccn1)c1cscn1 63543718 NZFUGWLVBQYYCP-UHFFFAOYSA-N 220.253 1.895 0 40 BDAB Cc1cc(NC(=O)CCc2ccccn2)[nH]n1 49475151 YQSIQGRPSMRLTL-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB CC[C@H](CNC(=O)C1CCC1)N1CCCC1 42498378 KHLAPXUWOYXRFQ-GFCCVEGCSA-N 224.348 1.777 0 40 BDAB C[C@H](NC(=O)c1cc(N)n(C)n1)c1ccccc1 408716591 OOQFSFGQHWLERJ-VIFPVBQESA-N 244.298 1.493 0 40 BDAB CC(C)C[C@H](CN(C)C)NC(=O)C1CCC1 65610847 SBHTZQALICIJJA-GFCCVEGCSA-N 226.364 1.879 0 40 BDAB C[C@H]1C[C@H](N2CCCCCCC2)C(=O)O1 69658458 GWLINXJLVCCKFQ-QWRGUYRKSA-N 211.305 1.957 0 40 BDAB NC(=O)C(=O)NCC1(c2ccccc2)CCCC1 28541502 WGQCBTFBHQDESH-UHFFFAOYSA-N 246.310 1.100 0 40 BDAB NC[C@@H](O)COc1ccccc1Br 5515054 WYHLRZQZSFTKEC-SSDOTTSWSA-N 246.104 1.148 0 40 BDAB in-vitro Cc1nc(-c2ncccn2)sc1CC(=O)O 71494401 KCKWBWCUVKHVLW-UHFFFAOYSA-N 235.268 1.536 0 40 BDAB CCN(CC)C(=O)N1CCC[C@@H](C(=O)O)C1 19981585 ATKVIKPFNFHRBV-SECBINFHSA-N 228.292 1.245 0 40 BDAB in-vitro C[C@H](N)C(=O)N1CCc2cccc(F)c21 83902773 YIAAMNHJAHUEKL-ZETCQYMHSA-N 208.236 1.062 0 40 BDAB Cc1occc1C(=O)N1CCCC[C@H]1[C@H](C)O 97046418 YTKWOMLEHKQUNW-CABZTGNLSA-N 237.299 1.964 0 40 BDAB Cc1c[nH]/c(=N/C(=O)c2ccc(Cl)cn2)[nH]1 95429571 RNXZTWZENAEOMK-UHFFFAOYSA-N 236.662 1.441 0 40 BDAB O=C1N(CC(F)(F)F)CCC12CCNCC2 98214169 WPGSEUSMPPZUQE-UHFFFAOYSA-N 236.237 1.151 0 40 BDAB COCC(=O)N(C[C@@H]1CCCCO1)C(C)C 95983018 ACNCMCIAIIEOOC-NSHDSACASA-N 229.320 1.439 0 40 BDAB CCOC(=O)c1nc(Br)n(C)c1C 95946486 MBPPCVWOILHKML-UHFFFAOYSA-N 247.092 1.668 0 40 BDAB in-vitro Cc1nc(C(F)(F)F)c(C(=O)O)n1O 75394478 JVWIXWIORWVSON-UHFFFAOYSA-N 210.111 1.146 0 40 BDAB Cc1ccc([C@H]2C[C@]2(CN)CO)cc1C 62713715 CYPVXWQTWKVUFC-OLZOCXBDSA-N 205.301 1.728 0 40 BDAB Cn1ccc2cc3c(c(=O)c-2c1)OCO3 409412957 PJNJHRXZKIUPSX-UHFFFAOYSA-N 203.197 1.219 0 40 BDAB CCNC(=O)c1cc2c(c(OC)c1)O[C@H](C)C2 32841522 ZPJBAJXZHJKQMX-MRVPVSSYSA-N 235.283 1.768 0 40 BDAB COC(=O)CC(=O)Cc1cccc(F)c1 39315197 RIXLZXBKMXTCER-UHFFFAOYSA-N 210.204 1.500 0 40 BDAB NC1=NC(=O)C[C@@H](c2ccc(Cl)cc2)N1 34797487 ZCAHHJRGQASZDY-QMMMGPOBSA-N 223.663 1.216 0 40 BDAB CN1CCC[C@H](c2cnc(-n3ccnc3)cn2)C1 72386557 ANZSZKZBXQVQEG-NSHDSACASA-N 243.314 1.472 0 40 BDAB CC[C@H](CO)NC(=O)c1ccc(O)c(Cl)c1 35102855 YNVDHTJWMGIBHB-MRVPVSSYSA-N 243.690 1.546 0 40 BDAB Cc1occc1C(=O)NCc1occc1C(=O)O 32194096 XHRAIWOUSSZOEN-UHFFFAOYSA-N 249.222 1.809 0 40 BDAB COCCNC(=O)Nc1cccc(C(=O)O)c1 32500473 IDQRDLWJMAMIPR-UHFFFAOYSA-N 238.243 1.153 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1cccc(Cl)c1 37799098 WIMXZBQTFWKZLJ-QMMMGPOBSA-N 226.707 1.646 0 40 BDAB O=C(Nc1ccnc(Cl)c1)[C@H]1CCCO1 75282800 FRWKNBQMQWDVAV-MRVPVSSYSA-N 226.663 1.853 0 40 BDAB Nc1nccc([C@@H]2CCCN(CC3CC3)C2)n1 72350806 BACIVSYUCIPNOF-LLVKDONJSA-N 232.331 1.648 0 40 BDAB Cc1ccc(-c2ccc(C(N)=O)o2)cc1N 73640429 ZPKGINJGXRUAFV-UHFFFAOYSA-N 216.240 1.936 0 40 BDAB CCC[C@H](N)C(=O)N1CCc2sccc2C1 36872620 CXTITQMOQKFTEG-JTQLQIEISA-N 238.356 1.760 0 40 BDAB CC[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O 36756555 DIGHDQYYXIANAX-SECBINFHSA-N 222.219 1.661 0 40 BDAB COc1nc(Cl)nc(C(F)F)c1N 217641747 XWVURBZVVMBWHV-UHFFFAOYSA-N 209.583 1.658 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1c1ccccn1 72381702 WZRJAKSTROPMPE-SNVBAGLBSA-N 226.301 1.178 0 40 BDAB OCc1cc([C@@H]2CCCN2CC2CC2)n[nH]1 72350804 IEKHMWOMMROBBU-LBPRGKRZSA-N 221.304 1.449 0 40 BDAB COC(=O)[C@@H](O)[C@H]1CC[C@@H](C)C1(C)C 72207051 MRGRBKDXSNVYGY-HLTSFMKQSA-N 200.278 1.593 0 40 BDAB CCN(CC)C(=O)CN1CCC[C@@H](C)C1 78821916 ZNQGGPXIPHFCBJ-LLVKDONJSA-N 212.337 1.587 0 40 BDAB Cc1ccc(C)c(C(=O)N[C@@H]2CCCNC2=O)c1 49498591 LAHLAUPFTJONLT-GFCCVEGCSA-N 246.310 1.312 0 40 BDAB Cc1csc(CNc2ccn(C)n2)n1 87376431 BMBSODDEWVSPQU-UHFFFAOYSA-N 208.290 1.797 0 40 BDAB COC(=O)c1cncnc1Br 88190211 CNPCODTWPMGPAI-UHFFFAOYSA-N 217.022 1.026 0 40 BDAB Cc1ccc(CC(=O)NC2CC=CC2)cn1 84191223 XLFDHAPGIOIAPB-UHFFFAOYSA-N 216.284 1.767 0 40 BDAB CC1CCC(O)(Cn2ncccc2=O)CC1 195257191 FGTYQQRNJHSWRH-UHFFFAOYSA-N 222.288 1.185 0 40 BDAB Cc1ccc(N(C)S(C)(=O)=O)cc1C 222993417 GZXXXOHIVCUEKH-UHFFFAOYSA-N 213.302 1.699 0 40 BDAB C[C@H](CNC[C@@H]1CCCO1)C(=O)OC(C)(C)C 47219087 MDPGJIQDPHAHST-MNOVXSKESA-N 243.347 1.733 0 40 BDAB O=C(O)c1ccc([C@@H]2CCCC2=O)nc1 85400058 BRLHGBVRSNWECN-QMMMGPOBSA-N 205.213 1.616 0 40 BDAB COc1nn(C)c2ccc(OCC(=O)O)cc12 225771631 BBQRAHRTMNZZSY-UHFFFAOYSA-N 236.227 1.045 0 40 BDAB Cc1cc(N)ccc1[C@@H]1CCNC(=O)C1 199777438 IQGRBBXCQATVLM-SECBINFHSA-N 204.273 1.571 0 40 BDAB CCOC(=O)[C@@H](C1CCCCC1)S(C)(=O)=O 96526866 MPYLQOGFHUTLKH-SNVBAGLBSA-N 248.344 1.543 0 40 BDAB O=C(Oc1ccccc1)N1C[C@@H]2CNC[C@@H]2C1 90321776 RDPGOLKUJJFFLH-PHIMTYICSA-N 232.283 1.337 0 40 BDAB Fc1ccc2c(c1)OCC21CCNCC1 98214099 SIGNBPZEEQZEPI-UHFFFAOYSA-N 207.248 1.839 0 40 BDAB c1ccc(-n2ncnc2[C@@H]2CCCN2)cc1 96524326 JVQYLWYXJOZZLY-NSHDSACASA-N 214.272 1.692 0 40 BDAB O=C(c1ccncc1)N1CC[C@@]12CCCNC2 96078023 KJPKRKKECMTOSP-CYBMUJFWSA-N 231.299 1.050 0 40 BDAB Cc1ccccc1C(=O)O[C@@H]1C=CC(=O)O1 95995847 JQWBYCKJGMYEGQ-LLVKDONJSA-N 218.208 1.591 0 40 BDAB CC[C@@H]([C@@H](O)c1cccc(N)c1)S(C)(=O)=O 96519482 ICYLUXFYFQZOBA-QWRGUYRKSA-N 243.328 1.125 0 40 BDAB Clc1ncnc2ncc(Br)nc12 95803770 VXMBPEKEOILBFY-UHFFFAOYSA-N 245.467 1.836 0 40 BDAB Cc1cccc(-c2n[nH]cc2S(C)(=O)=O)c1 95097888 KKBVDSSHOJWHQD-UHFFFAOYSA-N 236.296 1.789 0 40 BDAB O=C1N[C@]2(C[C@H]3CC[C@H]2N3)Nc2ccccc21 245227950 ZSRFQAUXAHSYLG-DYLAAIIWSA-N 229.283 1.063 0 40 BDAB C[C@@H](c1ccccn1)N1CCCC[C@H]1CO 245224253 TZMPUWQLONXYTH-RYUDHWBXSA-N 220.316 1.989 0 40 BDAB CN1CC2(CO[C@H](Cc3ccccc3)C2)C1 257269017 MOFHBQHXISGRCF-CYBMUJFWSA-N 217.312 1.950 0 40 BDAB CC(C)Cn1cc(CNc2ccn(C)n2)cn1 256053970 UJZMVJWHTMUCNL-UHFFFAOYSA-N 233.319 1.885 0 40 BDAB Cn1cc(CNc2cc(C3CC3)nn2C)cn1 256049681 AYDBIGUXMPJZND-UHFFFAOYSA-N 231.303 1.643 0 40 BDAB COCCNC(=O)c1sc(C(C)C)nc1C 40092799 DPZBHSFMDNVLPP-UHFFFAOYSA-N 242.344 1.951 0 40 BDAB C[C@H]1C[C@H]1CNS(=O)(=O)c1cccs1 32473111 IFKRFKMZFJWCFN-YUMQZZPRSA-N 231.342 1.682 0 40 BDAB COC(=O)c1ccc(-n2cccc2)c(N)c1 52508006 XGNKITGOYJEYDZ-UHFFFAOYSA-N 216.240 1.846 0 40 BDAB Cc1nc(C(=O)N2C[C@H]3C[C@H]2CO3)cs1 575607995 WKXIGFFZRBNGMD-JGVFFNPUSA-N 224.285 1.065 0 40 BDAB C[C@H](N)[C@@H]1CCCCN1C(=O)c1cccnc1 63193448 URMPFFHQGBNZQP-JQWIXIFHSA-N 233.315 1.424 0 40 BDAB COCCN(CCO)Cc1cccc(C)c1 58430981 OTQOGADHWJLUMZ-UHFFFAOYSA-N 223.316 1.436 0 40 BDAB O=C1NCCc2c(F)cc(Br)cc21 70587804 SWDNXUOHYHBRNG-UHFFFAOYSA-N 244.063 1.874 0 40 BDAB CNC(=O)[C@@H](C)NCCc1ccc(F)cc1C 94954456 KGPLRVSDFMGRFN-SNVBAGLBSA-N 238.306 1.401 0 40 BDAB Cn1cc(-c2nc([C@H]3CCCCCN3)no2)cn1 95829000 XEFDDALCIXDIAZ-SNVBAGLBSA-N 247.302 1.675 0 40 BDAB in-vitro CC1=CCC[C@H](C)[C@@H]1CNCc1nncn1C 133987051 RNVYGBHACZKEJR-NWDGAFQWSA-N 234.347 1.897 0 40 BDAB COCCn1cc(CC(=O)O)c2cccnc21 584904593 KRWXXEZSRLIKJA-UHFFFAOYSA-N 234.255 1.310 0 40 BDAB CCN(CC)CCCN1CC[C@H](C)[C@H](O)C1 225419552 ZTNWUIJERJCSRM-QWHCGFSZSA-N 228.380 1.421 0 40 BDAB COc1ccc2[nH]nc(CC(=O)O)c2c1 35569850 ALDYNZAFBDWYOF-UHFFFAOYSA-N 206.201 1.199 0 40 BDAB in-vitro CCS(=O)(=O)Nc1ccc(C)c(N)c1 19506123 GCSRWRQJXQHXOZ-UHFFFAOYSA-N 214.290 1.339 0 40 BDAB CO[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 60977838 AROWJXOWPLMEPM-OLZOCXBDSA-N 249.310 1.669 0 40 BDAB COc1cccc(NC(=O)CN(C)C(C)=O)c1 31872440 DUZCXUJQZPYIRA-UHFFFAOYSA-N 236.271 1.112 0 40 BDAB FC1(F)CC[C@@H](CN2CCO[C@@H]3CNC[C@@H]32)C1 631828713 WPEJVFFSZRPBFG-OUAUKWLOSA-N 246.301 1.094 0 40 BDAB O=C1NC(=S)N/C1=C/c1c[nH]c2ccccc12 5280362 TZKUYIZWDAKOCL-BJMVGYQFSA-N 243.291 1.513 0 40 BDAB O=C(N[C@@]12CNC[C@H]1C2)OCc1ccccc1 100132774 FFNNFPWKLKSVTG-YPMHNXCESA-N 232.283 1.275 0 40 BDAB CC(C)CC(=O)NCc1ccc(N(C)C)nc1 40510864 KZWUWQFJAAYGGT-UHFFFAOYSA-N 235.331 1.810 0 40 BDAB COCC(=O)N1CCC(c2ccc(O)cc2)CC1 32893829 OVYMEMGYWDFGTF-UHFFFAOYSA-N 249.310 1.745 0 40 BDAB Cc1c/c(=N\c2ccc(F)cc2)n2ncnc2[nH]1 102491801 RCMDUTJDRZJTMS-GZTJUZNOSA-N 243.245 1.737 0 40 BDAB CCC[C@H](C)C(=O)/N=c1/sccn1C 60389042 UGEYXHHPABGQCN-PNLVODKCSA-N 212.318 1.950 0 40 BDAB CCC(=O)N[C@@H](C(=O)O)c1ccc(Cl)cc1 41285686 IHDNCAANKWHITP-SNVBAGLBSA-N 241.674 1.992 0 40 BDAB C[C@H]1CCCN(C(=O)c2cnn3cccnc23)C1 32908891 BMUUYUNESBTWGH-JTQLQIEISA-N 244.298 1.601 0 40 BDAB O=C(O)CSc1cccnc1Cl 481408 REAJFILEULHKNI-UHFFFAOYSA-N 203.650 1.912 0 40 BDAB CN1CC[C@](C)(c2ccccc2)C(=O)C1 1593229 HNXXSKFSFOMTOI-CYBMUJFWSA-N 203.285 1.849 0 40 BDAB CCCS(=O)(=O)N1CCC[C@@H](C)C1 1732483 RKXPUPQWUJFXIY-SECBINFHSA-N 205.323 1.458 0 40 BDAB O=C(CCC(=O)N1CC[C@H](O)C1)c1ccccc1 78995971 XQBWFYKXYMHQEI-LBPRGKRZSA-N 247.294 1.243 0 40 BDAB C[C@]1(C(=O)O)CCCN1C(=O)c1cccnc1 79480168 SVIQDDNZBFJIAM-GFCCVEGCSA-N 234.255 1.161 0 40 BDAB CCCN1C(=S)S[C@H]2CS(=O)(=O)C=C21 2402550 OWYGVIDKLXGDTM-ZETCQYMHSA-N 249.382 1.369 0 40 BDAB Cn1c(C(F)(F)F)cc(=O)n(C)c1=S 2559557 UWKNJHRIYMVUFV-UHFFFAOYSA-N 224.207 1.472 0 40 BDAB CSc1nnc(C)n1NC(=O)CC(C)C 6320426 UUENLMKUFVQYDO-UHFFFAOYSA-N 228.321 1.425 0 40 BDAB Cc1cc(C)n(-c2ccc(CN)cn2)n1 22210535 XGHDHYFXORRTKU-UHFFFAOYSA-N 202.261 1.343 0 40 BDAB in-vitro CC(C)(CO)NC(=O)c1cccc(Cl)c1 621626 XZDXDRPMHCVWBK-UHFFFAOYSA-N 227.691 1.841 0 40 BDAB O=C(NCc1ccoc1)NC[C@@H]1CCOC1 47067718 VBXHOGGEVMCHKU-JTQLQIEISA-N 224.260 1.115 0 40 BDAB O=C1CCC(=O)N1[C@H]1CCCN2CCCC[C@H]12 103401071 UJZWYHABZLDLFD-MNOVXSKESA-N 236.315 1.152 0 40 BDAB CC(=O)[C@@H](C)Oc1ncn(-c2ccccc2)n1 1389313 FSABQBGTWDOGDY-SNVBAGLBSA-N 231.255 1.624 0 40 BDAB COc1nc(-c2cnccn2)sc1C 1385764 NJHVSODARFYIPV-UHFFFAOYSA-N 207.258 1.917 0 40 BDAB CCC(=O)c1c(O)c2ccccc2n(C)c1=O 100261071 QLVTYGLAKVGWET-UHFFFAOYSA-N 231.251 1.837 0 40 BDAB O=C1C[C@@H](C(=O)O)c2cccc(F)c2N1 62712391 BHZQGMYIFIKJRH-ZCFIWIBFSA-N 209.176 1.336 0 40 BDAB C[C@@H]1OCC[C@H]1C(=O)Nc1cc(N(C)C)ccn1 97107797 RIHHDMHLIHMXEK-GXSJLCMTSA-N 249.314 1.511 0 40 BDAB CCc1sc(C(=O)O[C@H](C)C(N)=O)cc1C 10667778 FCURQBWSHMSBKR-SSDOTTSWSA-N 241.312 1.650 0 40 BDAB COc1cccc(CCCNS(C)(=O)=O)c1 10543430 UKOOLMKTEDYJCB-UHFFFAOYSA-N 243.328 1.177 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC[C@@H]2C)on1 45447718 SPBGCUHBQBJBSU-DTWKUNHWSA-N 224.260 1.232 0 40 BDAB CCOc1ccc2cc(C(=O)NOC)[nH]c2c1 48345965 HIDFNFLUJYBZSM-UHFFFAOYSA-N 234.255 1.858 0 40 BDAB Fc1cccc(CNC2CCNCC2)c1 38040800 OUFUHQIXAQAOGR-UHFFFAOYSA-N 208.280 1.667 0 40 BDAB CC(=O)NCCNC(=O)c1cc(C)cc(C)c1 13024090 BPVBJYWJKVYDNV-UHFFFAOYSA-N 234.299 1.169 0 40 BDAB CNCc1nc2ccccc2n1CCOC 38478284 YANFKLIUPRKVFO-UHFFFAOYSA-N 219.288 1.402 0 40 BDAB CC(C)=CC(=O)NS(=O)(=O)CC(C)C 69699350 ZAHFFLVMKBAKIF-UHFFFAOYSA-N 219.306 1.055 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCCN2)cc1 4298637 PULFEDZGBMBXBR-LLVKDONJSA-N 220.272 1.386 0 40 BDAB in-vitro CCN1CCN([C@H](CN)c2ccccc2)CC1 19201116 MQWATGWNAABUOY-CQSZACIVSA-N 233.359 1.324 0 40 BDAB Cc1cccnc1C1(CN)CCOCC1 83286383 UTJGYZNZAPUHQY-UHFFFAOYSA-N 206.289 1.397 0 40 BDAB CN(CC1CCCC1)C(=O)c1cnns1 69328331 VJVBPTUUAIVWQW-UHFFFAOYSA-N 225.317 1.800 0 40 BDAB Cn1cc(/C=C/C(=O)NC2CCCCC2)cn1 9500562 BGDNXDAPDGKUAY-BQYQJAHWSA-N 233.315 1.882 0 40 BDAB Cc1nc(CSC[C@H](C)CO)no1 85138385 WTTDQXDBWMJYHN-ZCFIWIBFSA-N 202.279 1.240 0 40 BDAB O=C(O)C1(NCc2ccc3c(c2)OCCO3)CC1 95997739 LXMBILGYTZLNMN-UHFFFAOYSA-N 249.266 1.165 0 40 BDAB CCOC(=O)C1=C(OCC)NCC[C@@H]1C 39099961 KGMKWBDRHAIGOC-QMMMGPOBSA-N 213.277 1.427 0 40 BDAB O=c1nc(-c2ccnc3ccccc23)cc[nH]1 72207328 JLJHQLKRECIXBY-UHFFFAOYSA-N 223.235 1.985 0 40 BDAB COc1ccc(Cl)cc1C[C@H](OC)C(=O)O 213161894 SQRAJDHZNVPXRU-JTQLQIEISA-N 244.674 1.991 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](OCCO)C1 79390477 AXLUYCAMBZUYNI-JTQLQIEISA-N 245.319 1.395 0 40 BDAB CC1CCN(C(=O)CN2CCCCC2)CC1 32751248 QKVIBHKSZFOTQU-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB NNc1ncc(Br)c2cccnc12 62720600 UHTVWSVHABWHOB-UHFFFAOYSA-N 239.076 1.678 0 40 BDAB O=C1C[C@@H](c2cncc(Br)c2)CN1 217518861 UKBOFVYRGSYSTD-SSDOTTSWSA-N 241.088 1.448 0 40 BDAB CN[C@H]1CCCN([C@H](C)c2cnccn2)C1 70026300 WZFJIVAORYKBMY-MNOVXSKESA-N 220.320 1.221 0 40 BDAB c1ccc2c(c1)OC[C@H](CNC1CC1)O2 36947961 ZMFDDGSEGURALT-JTQLQIEISA-N 205.257 1.578 0 40 BDAB CCOC(=O)c1nn(CC)cc1Cl 72209676 QAGPEUYGYJVICX-UHFFFAOYSA-N 202.641 1.733 0 40 BDAB Brc1nc(N2CCCC2)n[nH]1 237978377 FXBXTFBPOYHODX-UHFFFAOYSA-N 217.070 1.167 0 40 BDAB Nc1ccn(Cc2c(F)cccc2F)n1 71978667 MCUQEUWBKHKETE-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB COc1coc(C(=O)Nc2ccccn2)cc1=O 40266577 ZLSUFPWQDNSYOX-UHFFFAOYSA-N 246.222 1.296 0 40 BDAB COc1cc([C@H]2CNC(=O)C2)ccc1Cl 199779515 QVLMIZYIOPYZRO-MRVPVSSYSA-N 225.675 1.952 0 40 BDAB Cc1ccc(C(=O)c2ccncc2N)o1 199712485 RCLDEOYXFSEYCK-UHFFFAOYSA-N 202.213 1.796 0 40 BDAB O=C(O)Cn1cc(-c2ccc(F)cc2)cn1 43830641 HNRVNRSDDPRFAQ-UHFFFAOYSA-N 220.203 1.774 0 40 BDAB C[C@H](N)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 82370854 IDQDGCULZZTIBP-DTWKUNHWSA-N 214.309 1.591 0 40 BDAB N[C@H]1CCCN(Cc2cn3ccccc3n2)C1 41029871 QHMHLVLAIGTQKA-NSHDSACASA-N 230.315 1.257 0 40 BDAB COc1cc(F)c([C@H](N)C(=O)O)c(F)c1 199809205 KSEVPTJSGOGAMU-QMMMGPOBSA-N 217.171 1.058 0 40 BDAB NC(=O)CN1CC[C@H]1c1ccc(Cl)cc1 81604538 QTUAMVOMLVCHDE-JTQLQIEISA-N 224.691 1.572 0 40 BDAB CCOC(=N)c1ccc(C(=O)O)cc1F 199561385 SLJFYTWEUSOMPI-UHFFFAOYSA-N 211.192 1.886 0 40 BDAB COc1ccc(F)c(C(=N)N)c1Cl 199754607 PWHNSQJGWRWZDX-UHFFFAOYSA-N 202.616 1.772 0 40 BDAB CCOc1ccc(C(=O)Nc2ccon2)nn1 61978241 QRQYHDVIEDSWIY-UHFFFAOYSA-N 234.215 1.116 0 40 BDAB Nc1ncc2c(n1)C[C@@H](C(F)(F)F)C[C@H]2O 85399271 DVZLOYBFXXPHGU-CLZZGJSISA-N 233.193 1.217 0 40 BDAB Nc1ncc(OC2CC2)cc1Br 95737595 MRALGHCJZSIPTB-UHFFFAOYSA-N 229.077 1.968 0 40 BDAB COc1cc(OC)c(C(=O)C[S@](C)=O)s1 96190548 WWKQYPJHODBSNK-OAHLLOKOSA-N 248.325 1.327 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)c2nc(C)n(C)c2C1 95921735 HKPGRHDKIAXGQB-QMMMGPOBSA-N 236.271 1.037 0 40 BDAB C[C@@H]1CCCCCN1C(=O)[C@H]1CN(C)CCO1 96444724 PZOUJUKVOGQMEE-VXGBXAGGSA-N 240.347 1.108 0 40 BDAB Fc1cncc(-c2noc([C@H]3CCCNC3)n2)c1 95096657 NTEMKECHZRHZNI-QMMMGPOBSA-N 248.261 1.738 0 40 BDAB Cc1nc(N2CC[C@H](N)C2)cc(C(F)(F)F)n1 96516905 MOORUWBJXLETSG-ZETCQYMHSA-N 246.236 1.341 0 40 BDAB CC(C)Cn1ncnc1[C@H]1CCCNC1 96524343 ATMYKWUTNPQOAF-JTQLQIEISA-N 208.309 1.401 0 40 BDAB c1c2c(nn1CC1CC1)C[C@@H]1CC[C@H]2N1 96510248 PJWQIDGDXDDCMB-GXSJLCMTSA-N 203.289 1.642 0 40 BDAB COC1CCN(Cc2cccnc2)CC1 247867446 BNNHIUCEMAEECA-UHFFFAOYSA-N 206.289 1.692 0 40 BDAB CN1CCC[C@@H]1c1cnc(N2CCOC2=O)cn1 257217695 DAENNKHENYIYIA-SNVBAGLBSA-N 248.286 1.200 0 40 BDAB CN1CCC(c2cc(CCO)on2)CC1 257342289 ZNZNNJXYJRVATJ-UHFFFAOYSA-N 210.277 1.019 0 40 BDAB C[C@](O)(c1cccnc1N)C(F)(F)F 256052420 NEZGOTFPFFFGNB-ZETCQYMHSA-N 206.167 1.434 0 40 BDAB O=C(NC[C@@]1(O)CCOC1)Nc1cccs1 390831112 PRCOIJMLTCWNTA-JTQLQIEISA-N 242.300 1.021 0 40 BDAB CCN(CC)CCNCC1CCOCC1 52171865 KHEMYCKMNSDXRG-UHFFFAOYSA-N 214.353 1.344 0 40 BDAB O[C@H](C1CC1)[C@H]1CN(Cc2ccccc2)CCO1 71789969 MIXKOCBGTXYXIY-HUUCEWRRSA-N 247.338 1.658 0 40 BDAB N#Cc1c(Br)ccc2nccn12 145978794 CIVVCQNUBCHTDO-UHFFFAOYSA-N 222.045 1.968 0 40 BDAB Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1 5895115 LHFKGLFUORNWMI-UHFFFAOYSA-N 235.678 1.280 0 40 BDAB C[C@@H]1Nc2cccc(C(=O)O)c2N[C@H]1C 12357150 DNUXGRUMNHZRSV-BQBZGAKWSA-N 206.245 1.999 0 40 BDAB O=C(O)CCc1nc2nccc(C3CC3)n2n1 12399047 TZRZWTGASKRVHC-UHFFFAOYSA-N 232.243 1.019 0 40 BDAB CCC(=O)Nc1nnc(-c2cc(C)nn2C)o1 13614670 DXSWKCDUNLQDLR-UHFFFAOYSA-N 235.247 1.127 0 40 BDAB O=C(O)c1ccnc(NCc2ccco2)c1 19844584 ZEOUBMGRYFFCPY-UHFFFAOYSA-N 218.212 1.985 0 40 BDAB CO[C@H](CNS(=O)(=O)C1CC1)c1ccco1 206863389 UUGZGGVFCIAJGQ-SNVBAGLBSA-N 245.300 1.049 0 40 BDAB Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1C 8334115 AUBOLAYRBGEMMU-UXBLZVDNSA-N 233.271 1.164 0 40 BDAB O=C(O)[C@H](Cc1ccccc1F)N1CCCC1 41278239 RXOHTWLVUXARGW-LBPRGKRZSA-N 237.274 1.917 0 40 BDAB CC(C)CS(=O)(=O)c1ccccc1C(=O)O 11944957 BFXKIRRIEACQSA-UHFFFAOYSA-N 242.296 1.815 0 40 BDAB Cc1cc(N2C[C@@H]3CCCC[C@@]3(CO)C2)ncn1 2086856834 QQXGWABYYALBLG-JSGCOSHPSA-N 247.342 1.774 0 40 BDAB Nc1nnc(-c2ccc3c(c2)OCCO3)o1 20429603 OGKQGHXOQYDRAM-UHFFFAOYSA-N 219.200 1.090 0 40 BDAB in-vitro Cc1nc(C)c(C(=O)NCCCC(=O)O)s1 20724772 UNNJKQQSGRFTSH-UHFFFAOYSA-N 242.300 1.355 0 40 BDAB Nc1cc(N)cc(C(=O)NC2CCCCC2)c1 365598 MZYKJELLDPAXNE-UHFFFAOYSA-N 233.315 1.914 0 40 BDAB Cc1nnc(S[C@@H](C)C(=O)O)s1 412425 GLGPJFLSHUJPNM-VKHMYHEASA-N 204.276 1.412 0 40 BDAB O=C1CC[C@@]2(Cc3ccccc3C2=O)O1 1706450 ZYBUDXAWIPQKKE-LBPRGKRZSA-N 202.209 1.501 0 40 BDAB CC(=O)c1nn(C)cc1Br 2536682 ZWIIJIJNPPEZAN-UHFFFAOYSA-N 203.039 1.385 0 40 BDAB Cc1cc(C)c(C[C@@H](N)C(=O)O)cc1C 3679910 HWBNGCUVGLKXNP-LLVKDONJSA-N 207.273 1.566 0 40 BDAB CCc1cccc(CC)c1NC(=S)NN 6371709 WEOWLTWQARWBQZ-UHFFFAOYSA-N 223.345 1.972 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(N)C[C@@H]2C1 103537437 PKPGACTWHRGJHO-LDYMZIIASA-N 212.293 1.345 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]2C(=O)O 101372095 VGONMHFNYUTBCO-FXQIFTODSA-N 227.260 1.326 0 40 BDAB Cc1ccc(C(=O)N(C)[C@@H]2CCNC2)cc1C 37539617 VSYVKVNFCRYZSP-CYBMUJFWSA-N 232.327 1.737 0 40 BDAB Cc1cc(NC(=O)N[C@@H](C)C2CC2)n(C)n1 43433194 FUVGNQSPCAUVAZ-QMMMGPOBSA-N 222.292 1.649 0 40 BDAB COC(=O)c1cccc([C@H]2CCNC2)c1 44135378 XZRHSWHHASZAOL-NSHDSACASA-N 205.257 1.550 0 40 BDAB CCOCCOC(=O)c1ccc(N)cc1 1771478 KQTJWSNFJYXSII-UHFFFAOYSA-N 209.245 1.462 0 40 BDAB COc1ccc([C@H]2CNC[C@H]2C(=O)O)cc1 51951657 FQHFMERRNRYSDS-GHMZBOCLSA-N 221.256 1.083 0 40 BDAB CCCOCN1C(=O)C(=O)c2ccccc21 3269841 VBGYVVLULQFDEF-UHFFFAOYSA-N 219.240 1.600 0 40 BDAB N[C@H]1CC[C@H](N2Cc3ccccc3C2=O)CC1 100806960 BVCPSRHECUDWEA-TXEJJXNPSA-N 230.311 1.912 0 40 BDAB Cc1c(C(=O)O)cnc2[nH]cc(C=O)c12 44712640 HGLDDCHTXUAXIS-UHFFFAOYSA-N 204.185 1.382 0 40 BDAB in-vitro CCONC(=O)c1cccc(C(=O)OC)c1 45013591 UWTRKHPFVQSKLC-UHFFFAOYSA-N 223.228 1.155 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)CCN1CC(N)=O 71910202 VKVMQLRLDFGMLU-GHMZBOCLSA-N 212.337 1.618 0 40 BDAB CCN[C@H](C)C(=O)Nc1ccc(C)cc1 3327351 NWIGWRRGIBDVBP-SNVBAGLBSA-N 206.289 1.932 0 40 BDAB in-vitro CC(=O)N1CCC(C(=O)N[C@@H](C)C2CC2)CC1 12847965 ASPXUPDHMNYPTR-VIFPVBQESA-N 238.331 1.160 0 40 BDAB O=C(NC1CC1)c1ccc(-n2cncn2)cc1 12903601 OSZWKOOFOUWDFO-UHFFFAOYSA-N 228.255 1.160 0 40 BDAB CNC(=O)N1CCN(c2cccc(OC)c2)CC1 48644455 DXQPIHIJDDYXOZ-UHFFFAOYSA-N 249.314 1.157 0 40 BDAB c1ccc(OCCN[C@H]2CCOC2)cc1 70968673 SGHUPGBRFSNEKK-NSHDSACASA-N 207.273 1.444 0 40 BDAB CC[C@@H](C(=O)O)N1C(=O)[C@@H](C)Oc2ccccc21 5185106 PHHQPAMCZCDDGC-BDAKNGLRSA-N 249.266 1.664 0 40 BDAB COc1ccc([C@@H]2CCC[C@H](C(=O)O)N2)cc1 39927902 KJIZGZIKJZRTFH-NWDGAFQWSA-N 235.283 1.963 0 40 BDAB COC(=O)[C@@H](NC(=O)/C=C/SC)C(C)(C)C 83089384 GUGUBHIQBBYXKC-XCODYQFDSA-N 245.344 1.567 0 40 BDAB C[C@H]1CCCCN1S(=O)(=O)NCC1CC1 65624481 FUYSKVKLHLSGOA-VIFPVBQESA-N 232.349 1.105 0 40 BDAB O=c1ccccn1Cc1ccc2c(c1)OCCO2 65947444 LYNOEXLMJNOIFC-UHFFFAOYSA-N 243.262 1.668 0 40 BDAB COc1ccc(OC[C@@H]2CCNC2)cc1 14632423 RYMNYILARRKHOM-SNVBAGLBSA-N 207.273 1.684 0 40 BDAB in-vitro c1cncc(N2CCN(c3cccnc3)CC2)c1 4707882 NUQGYDROPYEINS-UHFFFAOYSA-N 240.310 1.803 0 40 BDAB CONC(=O)NCc1ccccc1-n1ccnc1 66385034 NJKPGDDUIBRXHU-UHFFFAOYSA-N 246.270 1.233 0 40 BDAB CCS(=O)(=O)C[C@@H](CO)C1CCCCC1 217770901 YWNCIFLMKSLWLJ-LLVKDONJSA-N 234.361 1.610 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NC2CC2)s1 68927226 SALOPEQOELMWOS-UHFFFAOYSA-N 238.312 1.065 0 40 BDAB NC(=O)CN1CC[C@@H]1c1ccc(Cl)cc1 81604542 QTUAMVOMLVCHDE-SNVBAGLBSA-N 224.691 1.572 0 40 BDAB CN(Cc1ccccc1)C(=O)c1ccc[nH]c1=O 17334789 UZYWYEYGUKPYQC-UHFFFAOYSA-N 242.278 1.647 0 40 BDAB O=C(OCc1nc(-c2cccnc2)no1)C1CC1 73274723 GVIUFJZOQMUGNO-UHFFFAOYSA-N 245.238 1.585 0 40 BDAB CCOc1nc(N)cc(Br)n1 95883771 MTZSCNINMYSGGZ-UHFFFAOYSA-N 218.054 1.220 0 40 BDAB in-vitro Cn1cc(NC(=O)NCc2ccoc2)ccc1=O 95955747 ZRDCGYDSIQUNOM-UHFFFAOYSA-N 247.254 1.300 0 40 BDAB COc1ccnc(N[C@H]2CCCc3cn[nH]c32)n1 95967593 YROAEUXSRSPCGO-VIFPVBQESA-N 245.286 1.698 0 40 BDAB CC[C@H](N)C(=O)N1CCO[C@@H](c2ccccc2)C1 37818383 AMJSDPCEVZJIIQ-QWHCGFSZSA-N 248.326 1.324 0 40 BDAB CCOC(=O)[C@H](O)C(F)(F)c1ccccc1 36427112 QDBWHAAEZOWYOG-VIFPVBQESA-N 230.210 1.702 0 40 BDAB Cc1cccc(OC2CCN(CC(N)=O)CC2)c1 72350991 GJHWZIHELAXBGS-UHFFFAOYSA-N 248.326 1.324 0 40 BDAB CCS(=O)(=O)C[C@H](N)c1ccc(Cl)cc1 75417126 OSBADAHHHOUHJG-JTQLQIEISA-N 247.747 1.775 0 40 BDAB C[C@@H]1CCCCN1C(=O)CCn1ccnn1 32908087 NSFNNFKSDAERNW-SNVBAGLBSA-N 222.292 1.069 0 40 BDAB C=CC(=O)N1CCN(Cc2ccsc2)CC1 37829090 TYYXHRPHIIPNDK-UHFFFAOYSA-N 236.340 1.578 0 40 BDAB CCOc1cccc2c(=O)c(C(=O)O)cn(C)c12 36720818 SOJKHUDONPJJTA-UHFFFAOYSA-N 247.250 1.635 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](SCCN)C1 79392215 WDXSGKKGEFFQKF-VIFPVBQESA-N 246.376 1.688 0 40 BDAB O=c1c(Cl)c(O)cnn1[C@@H]1CCCCO1 34511054 XZBUPOMTNWZPKD-ZETCQYMHSA-N 230.651 1.301 0 40 BDAB Cc1cc(N)ccc1-c1ccc(C(N)=O)o1 73640415 CXJMEVQKMXKKMC-UHFFFAOYSA-N 216.240 1.936 0 40 BDAB COc1ncc(N)c(N2CCCCC2)n1 217513224 SMPQZRNJSRSEJL-UHFFFAOYSA-N 208.265 1.058 0 40 BDAB O=C(NCC1(O)CCCC1)NC1CCCCC1 36110433 JVWZWIFFTSPLLB-UHFFFAOYSA-N 240.347 1.923 0 40 BDAB CN1C(=O)C/C(=C/[N+](=O)[O-])c2ccccc21 31667225 NXIYRELLIJGYRH-FPLPWBNLSA-N 218.212 1.671 0 40 BDAB COc1cccc(C2=NO[C@@](C)(C(=O)O)C2)c1 71981032 WKSLRCLPVROTNZ-GFCCVEGCSA-N 235.239 1.663 0 40 BDAB Cc1nc(C(=O)N2CC[C@@H](c3cc[nH]n3)C2)co1 72382087 UMRUQFXAOANWFH-SECBINFHSA-N 246.270 1.336 0 40 BDAB OC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 70453294 JGRAHRFHVDGEMJ-LBPRGKRZSA-N 241.718 1.706 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CO)C1 71289206 VZZBOERLWPQMCJ-RKDXNWHRSA-N 215.293 1.672 0 40 BDAB O=c1c2cncnc2ccn1Cc1nccs1 225589572 DJRNHIDKOMTMPL-UHFFFAOYSA-N 244.279 1.296 0 40 BDAB CSc1cccc(NC(=O)c2cn[nH]n2)c1 88330123 MCAYKFPWLBXBRA-UHFFFAOYSA-N 234.284 1.779 0 40 BDAB O=C([C@H]1COCCO1)N(C1CCCC1)C1CC1 84543851 KITRTUCHVKMDCO-GFCCVEGCSA-N 239.315 1.335 0 40 BDAB C[C@H]1NCCC[C@H]1C(=O)N1CCCCC1 87122047 HYNWCGPXMNVYNI-GHMZBOCLSA-N 210.321 1.387 0 40 BDAB COC(=O)N1CCCc2ccccc2[C@H]1C(=O)O 228963348 AKSPXUPCASHWJI-NSHDSACASA-N 249.266 1.827 0 40 BDAB CCOC[C@@H]1CCCN([C@H](CC)C(=O)O)C1 225621818 VJMWFBQOSBYUTM-GHMZBOCLSA-N 229.320 1.598 0 40 BDAB CC[C@@H](C(=O)C(C)(C)C)S(=O)(=O)CC 96518095 ASTDHQTWQVFJQS-QMMMGPOBSA-N 220.334 1.815 0 40 BDAB O=C(CN1CCCC1)N[C@H]1C[C@H]2CC[C@H]1C2 250806854 CPJZYMVBBQZKDH-SRVKXCTJSA-N 222.332 1.387 0 40 BDAB C[C@H](C(=O)O)N1CCC(C(C)(F)F)CC1 253472974 QUUIAMOECXMAPG-SSDOTTSWSA-N 221.247 1.827 0 40 BDAB COCCCn1c(C)cc(C(=O)OC)c1C 223698055 KMSPUDBZCKCFFM-UHFFFAOYSA-N 225.288 1.928 0 40 BDAB Nc1ncnc(N[C@H]2CC[C@@H](CO)C2)c1Cl 295901682 CPYBALFKBQZANO-RQJHMYQMSA-N 242.710 1.285 0 40 BDAB CCn1c(-c2nonc2N)nc2cc(C)ccc21 55163387 LGOUKSGTQVNOQY-UHFFFAOYSA-N 243.270 1.997 0 40 BDAB O=C(O)[C@@H]1[C@@H]2CC[C@@]1(c1cscn1)C2 1535647586 UQJRFGJNASFIBU-PMVVWTBXSA-N 209.270 1.895 0 40 BDAB Cc1ccccc1CN1CCNC(=O)[C@H]1C 60377413 GMQMMMFEVCZTET-LLVKDONJSA-N 218.300 1.315 0 40 BDAB CC[C@H](NC[C@@H](C)CN1CCOCC1)C(C)C 95422877 SOWNJVOVVPZNRA-KGLIPLIRSA-N 242.407 1.979 0 40 BDAB C[C@H](Nc1ccc(Cl)cc1C(=O)O)C(=O)O 1705013 BGSTVHUNEJAPRS-YFKPBYRVSA-N 243.646 1.923 0 40 BDAB COc1ncc(NC(=O)c2ccc(F)cc2)cn1 224280250 ZKAMYNPEXHGQFH-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB CCCN(CCC)C(=O)c1cnn(CC)c1N 1548919254 LWSKTLBRRDWXQI-UHFFFAOYSA-N 238.335 1.747 0 40 BDAB Cc1cc(NC(=O)Cc2ccccc2)n(C)n1 13596427 YUJDODGDOXYKBZ-UHFFFAOYSA-N 229.283 1.910 0 40 BDAB Cn1nc(OCc2ccccc2)cc1N 149573708 WFJGJKZMJIADCN-UHFFFAOYSA-N 203.245 1.581 0 40 BDAB NC(=S)n1nccc1-c1ccccc1 5604568 GVTGDDFSIDLNNK-UHFFFAOYSA-N 203.270 1.642 0 40 BDAB Cc1nn(C)cc1CNC(=O)CC(C)C 12009321 ZEHRKQSVEVUAEP-UHFFFAOYSA-N 209.293 1.391 0 40 BDAB CC(C)c1cc(CN2CCC(N)CC2)no1 12398763 FSFLPJMJNFUGEA-UHFFFAOYSA-N 223.320 1.721 0 40 BDAB Cc1nc(N2C[C@@H](C)C[C@H](C)C2)ncc1C(=O)O 13638914 JWSQZHVQCVZHLI-IUCAKERBSA-N 249.314 1.966 0 40 BDAB CC(=O)N1CCC[C@H](c2ccncn2)C1 19695372 PIRITUUTKAIFHB-JTQLQIEISA-N 205.261 1.203 0 40 BDAB COCCOc1ccc(C(N)=S)cc1 19488337 WJGCDDLUAUQRFJ-UHFFFAOYSA-N 211.286 1.346 0 40 BDAB in-vitro O=C1Nc2cc(Br)ccc2[C@@H]1O 20030800 VXOHMTIZHYANEN-ZETCQYMHSA-N 228.045 1.435 0 40 BDAB in-vitro O=C(Nc1ncccc1O)c1ccco1 9694246 MPTUTHTWLRABOO-UHFFFAOYSA-N 204.185 1.633 0 40 BDAB CC(C)NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 34916063 LKASRJODHZQXOF-NSHDSACASA-N 246.310 1.564 0 40 BDAB Fc1ccc(CN[C@H]2COC[C@@H]2F)c(F)c1 585158518 FMYFBMWIHXQUKZ-QWRGUYRKSA-N 231.217 1.791 0 40 BDAB Cc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12 12415051 CDBJVDHSYHVKIR-UHFFFAOYSA-N 244.229 1.328 0 40 BDAB CN(C)[C@H]1CCC[C@@H]1Oc1ccccn1 585654958 OMDLLCYASNTXHD-QWRGUYRKSA-N 206.289 1.943 0 40 BDAB Cc1nccc(OC2CN(C(C)(C)C)C2)n1 585652056 KLEOKNPKEGSNCL-UHFFFAOYSA-N 221.304 1.647 0 40 BDAB CC(C)(N)COc1nonc1-c1ccccc1 4838305 MCKCCWAGBLLCHN-UHFFFAOYSA-N 233.271 1.853 0 40 BDAB COC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 40818 MIQUNHVACOZKJH-VIFPVBQESA-N 225.288 1.341 0 40 BDAB CC(=O)Oc1ccc(C(=O)NCC(C)C)cc1 60657 NQCGHYWRKHKHFZ-UHFFFAOYSA-N 235.283 1.998 0 40 BDAB COc1ccc(/C=C(/CC(=O)O)C(=O)O)cc1 108984 HZRZZPNSLQASGS-TWGQIWQCSA-N 236.223 1.638 0 40 BDAB COCC(=O)Nc1nnc(C(C)C)s1 380350 NDLPYWAHZPWXOJ-UHFFFAOYSA-N 215.278 1.246 0 40 BDAB CCN(CC)S(=O)(=O)Cc1ccccc1 29837 HEKPUNIGEOWMII-UHFFFAOYSA-N 227.329 1.858 0 40 BDAB O=C(Nc1ccc2[nH]ncc2c1)C1CCNCC1 37020155 JWXRCHNLSAJZCE-UHFFFAOYSA-N 244.298 1.501 0 40 BDAB C[C@](CN)(Cc1ccccc1Cl)C(=O)O 11979530 PGWATNGPFRMJLT-LLVKDONJSA-N 227.691 1.932 0 40 BDAB COc1ccc(CNC(=O)c2cnn(C)c2)cc1 2762108 OBWDSAZFMQHDFN-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB CNC(=O)COc1cccc(Cl)c1C 76017945 GDWPWCLQBJDSSS-UHFFFAOYSA-N 213.664 1.773 0 40 BDAB CNC(=S)Nc1cc(OC)ccc1C 6267404 QOMLWCDSOZJWQM-UHFFFAOYSA-N 210.302 1.920 0 40 BDAB O=C(CCc1nc2ccccc2[nH]1)NC1COC1 94710943 WAISTVIJHBTWMB-UHFFFAOYSA-N 245.282 1.011 0 40 BDAB COCc1nnc2sc(-c3ccccc3)nn12 8392340 VQMXZSLIZMHMRR-UHFFFAOYSA-N 246.295 1.999 0 40 BDAB CC[C@H](C)c1ccc(S(N)(=O)=O)cc1 3165226 PFACCVZPKGGBHU-QMMMGPOBSA-N 213.302 1.848 0 40 BDAB NCC(=O)NCc1c(F)cccc1Cl 57498054 FIJVYFYSKZBXBI-UHFFFAOYSA-N 216.643 1.054 0 40 BDAB COC[C@@H](C)NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 105641077 QACOMNFCOODBQH-NOOOWODRSA-N 225.332 1.964 0 40 BDAB Cc1ccc(C(=O)n2ncn(C)c2=S)cc1 3259488 GHJUQPDHYJIXSP-UHFFFAOYSA-N 233.296 1.948 0 40 BDAB COC(=O)[C@H](NC(=O)c1ccncc1)C(C)C 35163361 ANTBROINTZHVOS-SNVBAGLBSA-N 236.271 1.009 0 40 BDAB O=C(/C=C/c1ccccc1)NN1CCOCC1 1697496 AYURUCWKJPCEBF-VOTSOKGWSA-N 232.283 1.063 0 40 BDAB CCNC(=O)NCCc1ccccc1F 57526122 XHKQLLBEZHKXSA-UHFFFAOYSA-N 210.252 1.687 0 40 BDAB CCOC(=O)N[C@](C)(C(=O)O)C(C)C 22058514 RIILJEXEFLLELQ-VIFPVBQESA-N 203.238 1.232 0 40 BDAB in-vitro COc1cccc([C@@H]2C[C@]2(CN)CO)c1OC 62713535 ZQDVKYSRTMLCHK-GWCFXTLKSA-N 237.299 1.129 0 40 BDAB CC(C)C(=O)NC(=S)Nc1ccccc1O 21596312 QRYNNKSZAONWQQ-UHFFFAOYSA-N 238.312 1.861 0 40 BDAB CN(Cc1ccco1)C(=O)NC[C@H]1CCCO1 44891000 QKAGKZXHNWRIQI-SNVBAGLBSA-N 238.287 1.600 0 40 BDAB CCn1cc(NCc2cn(C)nc2C)cn1 20350918 GUEJOWDSLXDQDJ-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CN(C)c1ccc(-c2nnc(S)n2N)cc1 36242285 PKVCHXMAUODTAB-UHFFFAOYSA-N 235.316 1.014 0 40 BDAB O=C(/C=C/C1CC1)NC1(C(=O)O)CCCC1 97228517 BWMAOWCEDPVRFF-AATRIKPKSA-N 223.272 1.466 0 40 BDAB Cc1ccc2c(c1)N[C@@H](CNC(=N)N)CC2 2439465 BRSYGSLMHVKRGL-SNVBAGLBSA-N 218.304 1.205 0 40 BDAB CC[C@H](N)CS(=O)(=O)c1ccc(C)c(C)c1 11896706 NJTCGKBRTPKVRC-NSHDSACASA-N 241.356 1.814 0 40 BDAB in-vitro Cc1cc(C(=O)NCc2ccccc2)[nH]n1 48822896 NPJRAYCYOFGFMO-UHFFFAOYSA-N 215.256 1.648 0 40 BDAB O=C(Cn1cccn1)Nc1ccc(F)cc1 8844826 PDTJHBKJVGFZFM-UHFFFAOYSA-N 219.219 1.661 0 40 BDAB CC(C)(C)C[C@@H](CO)NC1CCOCC1 90589765 DHDWSHWTOMSSLL-NSHDSACASA-N 215.337 1.552 0 40 BDAB CCOc1ccc(C(=O)Nc2cccnc2)nn1 61978079 DALLDYXCPPHRGX-UHFFFAOYSA-N 244.254 1.523 0 40 BDAB CNCC(=O)N1CCO[C@@H](c2ccccc2C)C1 83889173 YPKDDPIPHMJRLY-CYBMUJFWSA-N 248.326 1.114 0 40 BDAB N[C@H]1CC[C@H](C(=O)NCCC(F)(F)F)C1 85013024 RFDHMAXBMSMKPG-BQBZGAKWSA-N 224.226 1.182 0 40 BDAB COCCCOc1ccc2c(c1)OCCO2 95939531 UACUZDMYCIARBM-UHFFFAOYSA-N 224.256 1.873 0 40 BDAB CCOCCS[C@H](C)c1nc(C)cc(=O)[nH]1 95970934 ZFNKFWDAOOJBST-SECBINFHSA-N 242.344 1.909 0 40 BDAB O=C1CC[C@]2(CCCNC2)N1Cc1ccncc1 306141700 WEFWIQNWDNKKKP-AWEZNQCLSA-N 245.326 1.326 0 40 BDAB CSc1ccc(N2CCNCC2)cc1 37483411 XZVSQQZKZDSREW-UHFFFAOYSA-N 208.330 1.818 0 40 BDAB O=C(C1CCC1)N1CC[C@@H](c2cc[nH]n2)C1 72187530 ZTRWJMOBUWFHEV-SNVBAGLBSA-N 219.288 1.526 0 40 BDAB CN1CCC[C@]1(CCCc1cnccn1)C(=O)O 72343798 ZWRSJFPYLYRSSS-CYBMUJFWSA-N 249.314 1.348 0 40 BDAB COC(=O)c1cc(C=O)ccc1[N+](=O)[O-] 38974478 YQEPPMMIJZGITI-UHFFFAOYSA-N 209.157 1.194 0 40 BDAB CN1C[C@@H](N)[C@H](c2c(F)cccc2Cl)C1 75071489 ITSXIPBLAYMTCS-GMSGAONNSA-N 228.698 1.835 0 40 BDAB Brc1nnnn1C1CCCCC1 72226930 YNUFZAILZKXUPI-UHFFFAOYSA-N 231.097 1.941 0 40 BDAB COC(=O)C1(CSC(C)=O)CCOCC1 77945948 SBKWLRQWJCVHOH-UHFFFAOYSA-N 232.301 1.236 0 40 BDAB COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)O)cc1 85394621 FFHYXNPAYFXRCN-MWLCHTKSSA-N 236.223 1.384 0 40 BDAB CSc1ccc(C2=NO[C@@H](CN)C2)cc1 222549898 YONZMYDRVVTDEC-SECBINFHSA-N 222.313 1.860 0 40 BDAB COC(=O)CC(=O)c1ccc(F)c(F)c1 49815567 WMCCJSNVNBPINX-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB Cc1cc2n[nH]c(=O)n2c(-c2ccccc2)n1 45955526 YPAAEFDJGNCYAD-UHFFFAOYSA-N 226.239 1.393 0 40 BDAB C[C@H](CCCO)N[C@@H]1CCN(C2CCCC2)C1 195553541 WGXKPNQSLKGFQW-CHWSQXEVSA-N 240.391 1.754 0 40 BDAB CCn1nc(C)cc1[C@H](O)C1(CN)CCC1 85395989 VSEWQUFXCZRUTH-NSHDSACASA-N 223.320 1.374 0 40 BDAB Cc1cc(NCCO)nc(Cc2ccccc2)n1 225325947 CIDDLMOPIBLYCH-UHFFFAOYSA-N 243.310 1.780 0 40 BDAB CCn1ncc(Nc2ncnc3[nH]ncc23)c1C 41121121 JDDGIAYODSURKZ-UHFFFAOYSA-N 243.274 1.621 0 40 BDAB CNc1nc(NCCO)nc2ccccc12 41146854 ROFGDDDDOOMXIC-UHFFFAOYSA-N 218.260 1.076 0 40 BDAB N=C(N)SCc1nc(-c2ccco2)no1 83589448 LYFVMHXCUSHOII-UHFFFAOYSA-N 224.245 1.456 0 40 BDAB CC(C)n1cc(CNCc2ccn(C)n2)cn1 231608716 LVFFYVCZCCIEIB-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB Cc1csc([C@H](NS(C)(=O)=O)C2CC2)n1 98013658 ZEIWQWNELQZSBN-MRVPVSSYSA-N 246.357 1.452 0 40 BDAB c1cc(-c2nc(CC3CCNCC3)no2)co1 96511468 QXXABSMYNKHCRG-UHFFFAOYSA-N 233.271 1.872 0 40 BDAB Cc1ccc(CN(C)C)cc1NC(=O)CN(C)C 97104318 UHTVZCDPNALQIG-UHFFFAOYSA-N 249.358 1.557 0 40 BDAB CC[C@@H](C)NC(=O)NCCCO[C@@H]1CCOC1 96461906 XTJNTKGKPWUQPW-GHMZBOCLSA-N 244.335 1.280 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3COC[C@@H]3C2)cc1 96054923 WEQWTDMWNBWYOH-STQMWFEESA-N 231.295 1.713 0 40 BDAB Cc1cnn(C)c1CNCc1ccn(C(C)C)n1 256053711 SNNLZZNUGIJXPB-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB Cc1cn[nH]c1[C@H]1CCN(Cc2ccn(C)n2)C1 257333018 XZRMAXNAVHQBFG-NSHDSACASA-N 245.330 1.441 0 40 BDAB c1cc2[nH]ncc2cc1N[C@H]1CCNC1 53297828 NEURZYJXEXNEOF-JTQLQIEISA-N 202.261 1.337 0 40 BDAB O=Cc1nc(Br)cn1CC1CC1 584616913 QJRSTMDPMJRCTC-UHFFFAOYSA-N 229.077 1.868 0 40 BDAB CC(C)(C)OC(=O)NC1CC2(CCNC2=O)C1 1083815516 CVWPSURXFIOSLB-UHFFFAOYSA-N 240.303 1.180 0 40 BDAB COCCC(=O)N1CCC[C@H]1[C@@H]1CCCN1C 69569009 TWVWDDXPHXHTDC-RYUDHWBXSA-N 240.347 1.108 0 40 BDAB CNCC1CCN(C[C@H](O)c2ccccc2)CC1 63166233 IIIOFCNWSVIVGY-HNNXBMFYSA-N 248.370 1.651 0 40 BDAB in-vitro O=C(/C=C/c1ccccc1)NCC[C@H](O)C1CC1 77107510 VFSPSDOYHOADRR-MRZGDXHCSA-N 245.322 1.977 0 40 BDAB Cc1nc(Cl)c2c(C=O)cn(C)c2n1 83289558 SBPCXMHSGPIYNU-UHFFFAOYSA-N 209.636 1.743 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CCN[C@H]2C1 88247650 CDKWRBFWNNEVMU-STQMWFEESA-N 246.310 1.617 0 40 BDAB CCC[C@@H](C)CC(=O)OC[C@@H]1CNC(=O)C1 95451894 GUQNUULFWRYOPY-ZJUUUORDSA-N 227.304 1.492 0 40 BDAB O=C1CN(Cc2ccccc2)C(=O)C12CC2 95698969 INVMZALXDUDUFO-UHFFFAOYSA-N 215.252 1.378 0 40 BDAB in-vitro c1nc(NC2CCSCC2)c2cn[nH]c2n1 41121172 FLQAHAGBYBNILH-UHFFFAOYSA-N 235.316 1.660 0 40 BDAB Nc1ncnc2ccc(-c3ccnc(F)c3)nc12 98208242 CLODUYRNZMIONW-UHFFFAOYSA-N 241.229 1.808 0 40 BDAB in-vitro CN(C)c1cc(CN[C@@H]2CCCC[C@@H]2O)ccn1 828627088 SPRCVGDRABNUQT-OLZOCXBDSA-N 249.358 1.541 0 40 BDAB O=C1N[C@@H](c2cncs2)Nc2ncccc21 95425624 KOZGTWWFSPIBNV-VIFPVBQESA-N 232.268 1.392 0 40 BDAB CC(=O)NC1CCN([C@H]2CCSC2)CC1 1255279358 KGNBFLIXBXXAPO-NSHDSACASA-N 228.361 1.092 0 40 BDAB CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1 521778 BTFSIMIIDGGVRU-UHFFFAOYSA-N 246.310 1.924 0 40 BDAB Nc1cccc(F)c1S(=O)(=O)C(F)F 604221686 VFQMDRGJUMCERY-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB Cc1cnc(C(=O)N2Cc3ccccc3C2)cn1 105981502 UHZFQLUMPNSCFB-UHFFFAOYSA-N 239.278 1.941 0 40 BDAB c1cc(CNc2ccc3nncn3n2)ccn1 5589355 ZNNIJRZXTQDIJD-UHFFFAOYSA-N 226.243 1.131 0 40 BDAB COC(=O)C1=NN[C@H](c2ccc(Cl)cc2)C1 5014595 YABCJVASXHQFOA-VIFPVBQESA-N 238.674 1.903 0 40 BDAB C/C=C\C(=O)NC[C@H](C(C)C)N(O)N=O 15147534 FJUBKTNNXRFHFD-PULIVWKDSA-N 215.253 1.076 0 40 BDAB NC(=S)CCn1cnc2ccccc21 19474624 MYAONCGNRYBUTP-UHFFFAOYSA-N 205.286 1.713 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1[C@@H](F)[C@@H](O)C2 169804858 PNYPYVVSZDGBSI-DOLQZWNJSA-N 245.294 1.857 0 40 BDAB C[C@H]1CCCN(C(=O)[C@@H]2CCCN(C)C2)C1 169951767 FIUSVJRWHMQPEW-NWDGAFQWSA-N 224.348 1.587 0 40 BDAB C[C@@H]1C(=O)CC(=O)N1Cc1ccccc1 100454816 VWJMJWRMYMVQIU-SECBINFHSA-N 203.241 1.377 0 40 BDAB CN1CCC(Oc2ccc(N)nc2)CC1 41018564 NHZNJVWXJZXSDW-UHFFFAOYSA-N 207.277 1.137 0 40 BDAB in-vitro CC(C)(C)NC(=O)CN1C[C@@H]2CCC[C@H]2C1 152634475 YBGOOCMIGIMDHL-QWRGUYRKSA-N 224.348 1.633 0 40 BDAB F[C@@H]1COC[C@@H]1Nc1ncnc2ccsc12 585297671 IDYZWFFWWZXRSF-SVRRBLITSA-N 239.275 1.840 0 40 BDAB CCN1CCC2(C1)Oc1ccccc1O2 32218635 BPOGAXPJFCRYCT-UHFFFAOYSA-N 205.257 1.880 0 40 BDAB Cc1ccc(NC(=O)N[C@@H](C)CO)cc1F 40526072 ONARABRJRRBWJE-QMMMGPOBSA-N 226.251 1.636 0 40 BDAB O=C(O)Cc1cnc(-c2ccccc2)[nH]c1=O 20134346 FXZCBKVJUDZPHN-UHFFFAOYSA-N 230.223 1.064 0 40 BDAB CCCn1nnnc1CN1C[C@@H](C)C[C@H](C)C1 40465732 PRSNWUHRTZFPSF-QWRGUYRKSA-N 237.351 1.561 0 40 BDAB COC[C@@H](C)NC(=O)Cc1ccccc1F 40459938 FLPSBPRYAPTEEP-SECBINFHSA-N 225.263 1.519 0 40 BDAB Cc1ncsc1C(=O)N1CCSCC1 40541949 YXOWDXZYDPHQMK-UHFFFAOYSA-N 228.342 1.641 0 40 BDAB Cc1ccc2ncnc(N(C)CCO)c2c1 32540917 SYGLATXTEKITJO-UHFFFAOYSA-N 217.272 1.367 0 40 BDAB O=C(O)CCc1cc2ccccc2[nH]c1=O 11981883 MAJKZLDETGGBOT-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB in-vitro CC(=O)[C@@H]1C[C@H](c2ccccc2)C(=O)O1 487802 MQUNWUCIENKGJI-MNOVXSKESA-N 204.225 1.675 0 40 BDAB biogenic COc1ccc(-c2n(O)c(C)c(C)[n+]2[O-])cc1 1568643 NEKKYZBWPYLPII-UHFFFAOYSA-N 234.255 1.651 0 40 BDAB CC(=O)OC[C@@H]1CO[C@](C)(c2ccccc2)O1 1628434 WQVXJESXYNGBLY-OLZOCXBDSA-N 236.267 1.838 0 40 BDAB CCN(CC)C(=O)[C@@H](O)c1ccccc1 2566705 UXLCWYBQDGCVQE-NSHDSACASA-N 207.273 1.588 0 40 BDAB biogenic Cn1c2c(c3ccccc31)C(=O)NCC2 21992984 GLHMAFAXJJECMG-UHFFFAOYSA-N 200.241 1.464 0 40 BDAB in-vitro Nc1ccc(SCC(=O)N2CCCC2)cc1 6392209 RWTWRJWSSDCITN-UHFFFAOYSA-N 236.340 1.983 0 40 BDAB COc1cc(OC)cc(N2CC[C@@H](N)C2)c1 37240680 SFWHADOYILCZHM-SECBINFHSA-N 222.288 1.241 0 40 BDAB in-vitro O=C1N[C@H]2OCCC[C@H]2[C@H](c2ccccc2)N1 12376853 YZKTXFOOOVUDSC-SRVKXCTJSA-N 232.283 1.793 0 40 BDAB NC(=S)N/C=C\c1nc2ccccc2nc1O 8665157 LAIAYTVIGBPZFH-WAYWQWQTSA-N 246.295 1.139 0 40 BDAB CCCCC(=O)Nn1cnc2ccccc2c1=O 17848441 GWFVGWPPWVAGLJ-UHFFFAOYSA-N 245.282 1.657 0 40 BDAB CC1(C)CO[C@]2(O1)C(=O)Nc1ccccc12 59256731 AOLGIHVPPGDELI-GFCCVEGCSA-N 219.240 1.617 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)Nc1nncs1 1311816 MZJJWONPWRYCNB-MRVPVSSYSA-N 249.295 1.944 0 40 BDAB Cc1ccsc1C(=O)N1CC[C@@H](C(=O)O)C1 62117490 JVYYUABDMRQNDL-MRVPVSSYSA-N 239.296 1.603 0 40 BDAB N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 101611698 ZKLONSUVCHGLCQ-KIJLLGNVSA-N 236.359 1.809 0 40 BDAB C1=NN=C2SC(c3cccnc3)=N[C@H]12 100012003 SBVHBSFKUGTJCI-SSDOTTSWSA-N 202.242 1.342 0 40 BDAB COc1cccc(-c2c(C)n[nH]c2N)c1 22126334 ULNKGGFYYAFXOM-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CC(C)CSCC(=O)Nc1nncs1 36392359 QJBHUHFAXLKHTN-UHFFFAOYSA-N 231.346 1.866 0 40 BDAB O=C(Cn1ccnc1)Nc1ccc(F)cc1 10809304 UPUSDGHTJSUHME-UHFFFAOYSA-N 219.219 1.661 0 40 BDAB C[C@H](NC(=O)c1nccnc1N)c1ccco1 12816426 BLEOBRZIUFXHOS-ZETCQYMHSA-N 232.243 1.143 0 40 BDAB O=C(O)[C@@H]1CCCN1Cc1ccsc1 3748104 VPGBWHRTJMGZPF-VIFPVBQESA-N 211.286 1.797 0 40 BDAB CSc1nc(Cl)nc2[nH]ncc12 4353474 ZFTTWVUBGAVDJY-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB in-vitro CCSc1nnc(N2CCOC2=O)s1 5909045 FKXAKSLHYAAGNP-UHFFFAOYSA-N 231.302 1.607 0 40 BDAB Cc1ccc([C@@H](O)CN(CCO)C2CC2)cc1C 67965684 KWYXBQBUJXTZDM-HNNXBMFYSA-N 249.354 1.794 0 40 BDAB CCn1nccc1C(=O)NCc1ccccn1 27938687 SHHADSDTFXJUHN-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB CCOc1cccc(CN[C@H](CC)CO)c1 8337108 GHKMTQNEMVDCDT-GFCCVEGCSA-N 223.316 1.946 0 40 BDAB Nc1nc([C@H]2CCCNC2)cc(C(F)(F)F)n1 72343661 BWTXWVARTCQYJP-LURJTMIESA-N 246.236 1.545 0 40 BDAB COc1cc(OC)nc(NC(=O)C2CCC2)n1 83923783 GHYVOKVRKVLWQN-UHFFFAOYSA-N 237.259 1.232 0 40 BDAB CSC[C@@H](C)C(=O)NCCn1cccc1 75093079 SDAKFQLDABTRHR-SNVBAGLBSA-N 226.345 1.603 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@H](O)C2)c(C)c1 61704284 YPEXHMZVZDDYES-LLVKDONJSA-N 219.284 1.510 0 40 BDAB O=C(O)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12 34586257 YGNSZJXUFXZCPP-FOSCPWQOSA-N 217.268 1.449 0 40 BDAB CC(=O)c1nn2c(C(F)(F)F)nnc2s1 3850786 UUQVKVAGSIACSN-UHFFFAOYSA-N 236.178 1.407 0 40 BDAB biogenic Cc1ccc2cccc(NC3=CC(=O)NC3)c2n1 524735356 WZGSYJBXSRBFBY-UHFFFAOYSA-N 239.278 1.969 0 40 BDAB Cn1nc(OCC(=O)O)c2ccccc21 34753353 WXPUYSYKJBFWOS-UHFFFAOYSA-N 206.201 1.037 0 40 BDAB FC(F)CNc1cnc([C@H]2CCCN2)cn1 72386917 LVWNPOFQHAFRAV-SSDOTTSWSA-N 228.246 1.578 0 40 BDAB NCC1(c2cc(-c3ccco3)on2)CC1 72220677 YUVLORJQHMVCQS-UHFFFAOYSA-N 204.229 1.925 0 40 BDAB O=C(O)CCS(=O)(=O)/C=C\c1ccccc1 78637432 IZGAQCWABIDBNP-VURMDHGXSA-N 240.280 1.547 0 40 BDAB CC(=O)Nc1cnn(CC2CCN(C)CC2)c1 72350888 FHFAKSHCNGCIHO-UHFFFAOYSA-N 236.319 1.183 0 40 BDAB COC[C@](C)(O)CNC(=O)c1cc(C)cs1 70643798 FLWDDUCKYIQOCM-LLVKDONJSA-N 243.328 1.184 0 40 BDAB Cc1nc([C@H]2CCCN(c3ccncn3)C2)no1 72357365 VUYGXJMQIKUJGY-JTQLQIEISA-N 245.286 1.552 0 40 BDAB CC(C)[C@H](N)C(=O)NCC(=O)c1cccs1 79436328 DUOVWXQJHILVCN-JTQLQIEISA-N 240.328 1.030 0 40 BDAB O=C(O)CNC[C@@H]1CCCN1Cc1ccccc1 79393333 UYMUYZHHUCYZRH-ZDUSSCGKSA-N 248.326 1.325 0 40 BDAB CC(=O)N1CCC[C@@H]1c1nccnc1N(C)C 72187609 QNIPQOLIUNTBGA-SNVBAGLBSA-N 234.303 1.226 0 40 BDAB CNc1cc([C@@H]2CCCNC2)nc(C)n1 72343751 GQAWYOJREXLMFZ-SECBINFHSA-N 206.293 1.294 0 40 BDAB CC[C@H](O)c1cnc(N2CCOCC2)c(C)c1 72222509 FULYKKSROITQOQ-LBPRGKRZSA-N 236.315 1.670 0 40 BDAB COc1cc(C(=O)O)ccc1OCCF 87774159 ASZQEPQCRWKHTJ-UHFFFAOYSA-N 214.192 1.742 0 40 BDAB COc1c(C)cc(-c2noc(CN)n2)cc1C 82343291 CWQXRNYGQXPIRI-UHFFFAOYSA-N 233.271 1.821 0 40 BDAB CCOC(=O)CCNCCCOC(C)C 47219008 DBXHQVUKWYGZLO-UHFFFAOYSA-N 217.309 1.344 0 40 BDAB C[C@@H](CCN(C)C)N[C@H]1CCSC1 49551865 GSXFHLSOXLIOQA-UWVGGRQHSA-N 202.367 1.422 0 40 BDAB C[C@@H](N)c1nc2cnccc2n1C1CC1 84132747 WWMRRMVFDUHYCU-SSDOTTSWSA-N 202.261 1.786 0 40 BDAB COc1ccc(S[C@@H](C)C(N)=O)cc1OC 44844061 KGMZEVPGFDLRKN-ZETCQYMHSA-N 241.312 1.670 0 40 BDAB Cc1ccccc1-n1nccc(C(=O)O)c1=O 225790659 XONQNBHMSKHHIE-UHFFFAOYSA-N 230.223 1.239 0 40 BDAB CCN(CC)C(=O)CCOC[C@@H]1CCCO1 97326834 SVQAKPFVBUVVJR-NSHDSACASA-N 229.320 1.441 0 40 BDAB COc1ccccc1O/C(=C/C(=O)O)C(=O)O 239562641 ICINKPCFYJQJJL-UHFFFAOYSA-N 238.195 1.127 0 40 BDAB CCOC(=O)[C@H](C)n1cnc(Br)n1 238855952 UIBVRFVRPRAIPN-YFKPBYRVSA-N 248.080 1.165 0 40 BDAB O=C(c1cc(C2CCCC2)no1)N1CC(O)C1 95422163 YJTBDVFLKKSZKZ-UHFFFAOYSA-N 236.271 1.149 0 40 BDAB Cc1oc(=O)oc1CSc1nc(=N)s[nH]1 2299920589 GTQKFCMTCVNLAX-UHFFFAOYSA-N 245.285 1.098 0 40 BDAB O=C(CCN1CCCCCCC1)NC1CC1 45735165 SBPJCCJALRGXLY-UHFFFAOYSA-N 224.348 1.921 0 40 BDAB C[C@@H](C(=O)O)N(C)C(=O)c1ccsc1 54050892 GTMVHSQPNRGRRO-LURJTMIESA-N 213.258 1.293 0 40 BDAB CCOC(=O)C(=O)[C@@H]1CCC=C(OCC)C1=O 114026722 CEAKAIYDERWAJF-MRVPVSSYSA-N 240.255 1.018 0 40 BDAB COc1cc(Br)nc(C(=O)O)c1 84312941 UCVPDRVYDNGOIX-UHFFFAOYSA-N 232.033 1.551 0 40 BDAB CCOC(CN1CCC[C@@](C)(O)C1)OCC 97094911 PHDHVMHTCYUOOE-GFCCVEGCSA-N 231.336 1.232 0 40 BDAB COCOc1ccc(F)c(F)c1C=O 1083799933 AOJHMDKAPQDKLB-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB O=C(O)/C(S)=C/c1ccc2c(c1)OCO2 97561 YQBNFBIPHUDRDU-WTKPLQERSA-N 224.237 1.771 0 40 BDAB Fc1cnc(N2CC(Oc3ccncc3)C2)nc1 1888843170 SMSAYZNRCWWXFB-UHFFFAOYSA-N 246.245 1.278 0 40 BDAB O=C(O)CSCc1nnc(C2CC2)o1 223766340 GSEKKLPOOQIDPB-UHFFFAOYSA-N 214.246 1.265 0 40 BDAB O=C(O)CNC(=O)/C=C/c1ccccc1Cl 3061105 PAUNJXZKBKHJDZ-AATRIKPKSA-N 239.658 1.554 0 40 BDAB CC[C@H](CO)C1CN(C(=O)OC(C)(C)C)C1 214631913 PDLGOWNNQPIESO-SECBINFHSA-N 229.320 1.872 0 40 BDAB CC(C)(C)OC(=O)CC(=O)C(F)(F)F 138412785 DRDDHIGPIFREMI-UHFFFAOYSA-N 212.167 1.850 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC2(CCOC[C@H]2F)C1 575440850 NTMHDQQNDJAJNW-SECBINFHSA-N 245.294 1.982 0 40 BDAB COC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccc2c(c1)OCO2 4682982 XFHVTGYVLGZUKC-CQFDHEJISA-N 234.251 1.938 0 40 BDAB NC(=O)OC[C@H]1CSC2(CCCC2)O1 5374713 KKFRHWYMDKRWMW-ZETCQYMHSA-N 217.290 1.484 0 40 BDAB CCOc1ccc(C(N)=O)cc1OCC 5466381 IOQPOZSYGWIDCU-UHFFFAOYSA-N 209.245 1.583 0 40 BDAB CSc1ccc(/C=C2/NC(=O)NC2=O)cc1 12410511 XTMVUGQFVUETDJ-RMKNXTFCSA-N 234.280 1.589 0 40 BDAB CC1(n2cnc3c(Cl)cnnc32)CC1 150057584 ZSWKGKUMTBIUDB-UHFFFAOYSA-N 208.652 1.989 0 40 BDAB CC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1 4653935 IIFDOCUPPJXLMD-GHXNOFRVSA-N 245.234 1.928 0 40 BDAB Cc1cnc(C(=O)NCCc2ccccn2)cn1 21899813 HGERFLSBBKTOMV-UHFFFAOYSA-N 242.282 1.153 0 40 BDAB CC(C)CNC(=O)c1ccc2c(c1)ncn2C 74705395 ZHLMCQJDSYOHPR-UHFFFAOYSA-N 231.299 1.959 0 40 BDAB NC[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 19669326 YJCPFPUVZDODRO-SNVBAGLBSA-N 222.263 1.133 0 40 BDAB COC(=O)c1c(C=O)c2cc(OC)ccc2n1C 8417081 DAIODFDWSYXYSY-UHFFFAOYSA-N 247.250 1.786 0 40 BDAB COc1cc(C(=O)O)ccc1N1CCCC1=O 82656925 OMLYRXRMSBWHDW-UHFFFAOYSA-N 235.239 1.520 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1cccnc1 40487839 OSXXFHXDRURKTB-GFCCVEGCSA-N 233.315 1.296 0 40 BDAB Nc1cccc(-n2ccc(C(=O)O)n2)c1 32627758 GWMGVDAFFHIXCL-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB in-vitro Cc1ccccc1CC(=O)N1CCC[C@@H](O)C1 32721969 RHNOKBUYVXDRAR-CYBMUJFWSA-N 233.311 1.521 0 40 BDAB Cc1nnc2c(Br)nccn12 70616612 QBWVTWZMAJUZIE-UHFFFAOYSA-N 213.038 1.195 0 40 BDAB C=CC(=O)Nc1cnn(C[C@@H]2CCCO2)c1 37012152 KLOCJJGFGPIXEZ-JTQLQIEISA-N 221.260 1.187 0 40 BDAB S=C(Cc1ccccn1)N1CCOCC1 1399862 RAZGHIDXAVUHFO-UHFFFAOYSA-N 222.313 1.284 0 40 BDAB C[C@@H](CC(=O)NCC(C)(C)C(N)=O)C1CC1 71830051 SCDDRVLQKZXVRD-QMMMGPOBSA-N 226.320 1.050 0 40 BDAB C1COP(OCCOP2OCCO2)O1 1676906 YPGVFZRQOZKYKD-UHFFFAOYSA-N 242.104 1.567 0 40 BDAB O=C(CCc1cccc(F)c1)N1CC[C@H](O)C1 78995982 ORHUCKCICRYRNV-LBPRGKRZSA-N 237.274 1.352 0 40 BDAB Cc1c(NC(=S)NC(C)C)cnn1C 2770747 WJPJTRQOKWPQEU-UHFFFAOYSA-N 212.322 1.423 0 40 BDAB CC(C)NC(=O)C[C@H]1OC(=O)c2ccccc21 543807 RARDGJRBMJOWHZ-LLVKDONJSA-N 233.267 1.813 0 40 BDAB CC[C@@H](CO)NC(=O)c1ccc(Cl)cc1 6934050 RNZWQGVITCQRIC-JTQLQIEISA-N 227.691 1.841 0 40 BDAB C[C@H](NC(=O)Nc1ccccn1)c1nncn1C 46963624 FFDYZDPXNJBQHN-QMMMGPOBSA-N 246.274 1.093 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1C[C@H](N)C1 103533387 OVVBOBKSGLYQRG-OCAPTIKFSA-N 200.282 1.248 0 40 BDAB CCNC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 41953174 RKHIAQWTPYFEIM-VIFPVBQESA-N 236.246 1.388 0 40 BDAB CC1=Cc2ccccc2[C@@H]1NCC(=O)O 8730567 SBIITGMCBHZLSG-GFCCVEGCSA-N 203.241 1.819 0 40 BDAB CC(C)(CO)NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2 105700595 SFBKOZDRWCJNMT-GUBZILKMSA-N 242.388 1.410 0 40 BDAB NC1CCC(Sc2ncccn2)CC1 55143756 SBWMOASOQHHJEN-UHFFFAOYSA-N 209.318 1.839 0 40 BDAB CCCCc1nc(CNCCn2cccn2)no1 71879182 VWBZEIJANHMHLU-UHFFFAOYSA-N 249.318 1.399 0 40 BDAB c1ccc(NCc2cnc3n2CCNCC3)nc1 101142534 NQPUVIMZYVMANE-UHFFFAOYSA-N 243.314 1.036 0 40 BDAB CC(C)C(=O)N(CCc1ccccc1)CC(=O)O 178137165 GGZMZTJFNMDUPY-UHFFFAOYSA-N 249.310 1.798 0 40 BDAB Cc1cccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)c1 37719158 WLFVIHJSSHNUDX-MNOVXSKESA-N 233.267 1.332 0 40 BDAB O=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@H]5C=C[C@H]4[C@@H]2[C@@H]5[C@@H]13 104287064 MDCAASGMNMUCMY-LSOBRNJDSA-N 244.246 1.006 0 40 BDAB CCC(=O)NC[C@H](c1ccco1)N(C)C 36078743 RHDOVHSDVMEZQZ-SECBINFHSA-N 210.277 1.409 0 40 BDAB COc1ccc(C(=O)OCC(=O)NC2CC2)cc1 3392397 GEBVUMZEDIOEGJ-UHFFFAOYSA-N 249.266 1.131 0 40 BDAB CN(Cc1ccccc1)c1nccn2cnnc12 72289764 ZLVAEBRGGBBTNM-UHFFFAOYSA-N 239.282 1.761 0 40 BDAB COc1ccc(-c2noc(CCC(N)=O)n2)cc1 2213332 IFNKVDDFQBQEQY-UHFFFAOYSA-N 247.254 1.163 0 40 BDAB COc1cc(NCCNc2cccnc2)ncn1 65490201 FETJVSVECXIUEF-UHFFFAOYSA-N 245.286 1.404 0 40 BDAB Cn1nc(N)c2c1NC(=O)C[C@@H]2c1ccco1 26422046 ZRELBLVZJOBYQJ-ZCFIWIBFSA-N 232.243 1.069 0 40 BDAB CCn1cc(NC(=O)Nc2cnn(C)c2)cn1 48351433 QYJHTKGOJHSOAU-UHFFFAOYSA-N 234.263 1.281 0 40 BDAB CCOC(=O)c1c(C)oc2nc[nH]c(=O)c12 3888480 AHMZKPGQSMMFKX-UHFFFAOYSA-N 222.200 1.001 0 40 BDAB in-vitro O=C(O)CC[n+]1ccc(-c2ccncc2)cc1 4607827 NTSHUIMHYWHTRH-UHFFFAOYSA-O 229.259 1.511 0 40 BDAB O=Cc1ccccc1OCCN1CCCC1 6681907 NGJNGIWUXGFOJB-UHFFFAOYSA-N 219.284 1.974 0 40 BDAB in-vitro Clc1nc(Cl)nc(NC2CC2)n1 61053089 BFZPFVIKDQXXKY-UHFFFAOYSA-N 205.048 1.753 0 40 BDAB in-vitro CCc1ccc(S(=O)(=O)CCC(=O)O)cc1 4942735 SFZXSTPHBIIUGX-UHFFFAOYSA-N 242.296 1.497 0 40 BDAB C[C@@H]1NC(=S)N(CCc2ccccc2)C1=O 15569303 WGXFKBRWFAKXOW-VIFPVBQESA-N 234.324 1.334 0 40 BDAB C[C@H](CN[C@@H]1CCCC1(C)C)[S@](C)=O 90843635 XWDYMQYLCFKLFC-GPCCPHFNSA-N 217.378 1.922 0 40 BDAB CSc1nc(=O)n2cc(Cl)ccc2n1 17117925 QWWXXEBYCRONDQ-UHFFFAOYSA-N 227.676 1.465 0 40 BDAB CCOC(=O)N1CCC(CC(=O)OC)CC1 82276836 DWCDPVMQCRGWTO-UHFFFAOYSA-N 229.276 1.418 0 40 BDAB OC[C@H]1CCCN1C[C@@H](O)c1cccc(F)c1 69895848 OSEAZCIPVIVMLF-CHWSQXEVSA-N 239.290 1.316 0 40 BDAB Cc1cccc(NC(=O)C2=NNC(=O)CC2)c1C 9530957 AWJOTPJOYBWLGD-UHFFFAOYSA-N 245.282 1.508 0 40 BDAB Cc1nc([C@H](C)NC(=O)C(C)(C)C)no1 97229149 NDRNMLNMOAWBAI-LURJTMIESA-N 211.265 1.601 0 40 BDAB Cc1ccc([C@@H](NS(N)(=O)=O)C(C)(C)C)o1 95397251 ZBGOGLPPUIHIOG-SECBINFHSA-N 246.332 1.468 0 40 BDAB CCC(CC)N(C)C(=O)NCCOC 84727530 STPAEPJZWXHAPO-UHFFFAOYSA-N 202.298 1.463 0 40 BDAB CS(=O)(=O)CCCSCc1ccco1 89484277 JJFMCOIQZCAXCZ-UHFFFAOYSA-N 234.342 1.948 0 40 BDAB O=C(NCC1(CO)CC1)c1ccc(Cl)cn1 89794261 HCWHDJSFDHOETG-UHFFFAOYSA-N 240.690 1.237 0 40 BDAB COC(=O)c1ccccc1CN1CCC(N)CC1 67801109 UAVVOQNLEKXXSU-UHFFFAOYSA-N 248.326 1.396 0 40 BDAB COC(=O)c1cc(O)c(Br)cn1 307673049 YVLDJVMHWWHCLK-UHFFFAOYSA-N 232.033 1.336 0 40 BDAB COc1ccc(Cn2cc(C(C)=O)nn2)cc1 67173004 VHXPTFXKTYPGTA-UHFFFAOYSA-N 231.255 1.538 0 40 BDAB Cc1cc(N2CCC[C@H]2c2noc(C)n2)ncn1 72357281 IEGKPJKJTQFECI-JTQLQIEISA-N 245.286 1.818 0 40 BDAB CN(C)[C@@H](C(=O)O)c1ccc(F)c(F)c1 37358267 MUZBJPJHAYDXCR-SECBINFHSA-N 215.199 1.652 0 40 BDAB Cn1cc(N2CCC[C@H](c3cnccn3)C2)cn1 72357304 XUECNZXBDYXQKG-NSHDSACASA-N 243.314 1.594 0 40 BDAB CC(=O)NCCCc1ncc2ccccn12 36055887 SIPZCRVTJZYDAU-UHFFFAOYSA-N 217.272 1.403 0 40 BDAB O=C(O)[C@@H]1CN(Cc2ccccc2)CCCO1 42684285 QMPCKMUMSFXJQD-LBPRGKRZSA-N 235.283 1.362 0 40 BDAB in-vitro NCCOC[C@H]1CCN(Cc2ccccc2)C1 79390672 TVTJYNDURJBHRQ-AWEZNQCLSA-N 234.343 1.484 0 40 BDAB CCn1nc(C(F)(F)F)cc1CC(=O)O 72209559 AAGLZRQRFPSIHE-UHFFFAOYSA-N 222.166 1.549 0 40 BDAB C[C@@H](N)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C 72208799 AMZPJKKIQJCKDK-RKDXNWHRSA-N 244.335 1.706 0 40 BDAB C[C@H]1CCCN(C(=O)CC2CCN(C)CC2)C1 74920977 TZFASWUBIWGGRN-LBPRGKRZSA-N 238.375 1.977 0 40 BDAB Cc1ccc(C(=O)N(C)Cc2cnn(C)c2)cn1 40040488 JNIFSRUOVSWHPN-UHFFFAOYSA-N 244.298 1.396 0 40 BDAB CN1CCC(NC(=O)COc2ccccc2)CC1 47829148 NGRNYDIMROZWKT-UHFFFAOYSA-N 248.326 1.276 0 40 BDAB CN(Cc1ccncc1)C(=O)CC(F)(F)F 42392510 HZJLERUUCWCPPB-UHFFFAOYSA-N 232.205 1.992 0 40 BDAB CC(C)(C)C(=O)Nc1ccccc1-n1cnnn1 61718494 FXBHBCICHDJABG-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB O=C(O)c1cnn(-c2cccnc2Cl)n1 89262191 ALZOUCDJUVBJQR-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB O=C1c2cc(F)ccc2O[C@@]2(C(=O)O)C[C@@H]12 85392647 CMFJHHMSEXGISQ-CPCISQLKSA-N 222.171 1.244 0 40 BDAB CC1CC(CN)([C@H](O)c2cccnc2)C1 85396214 DRSHYXKSVPUBHS-CKBZRRDASA-N 206.289 1.490 0 40 BDAB FC(F)(F)Oc1ccccc1-c1nnn[nH]1 90557641 DDHPQTFUZBZZBF-UHFFFAOYSA-N 230.149 1.765 0 40 BDAB NCc1cc(Br)cc2c1OCO2 95628496 SMZCQOSIKIMZDI-UHFFFAOYSA-N 230.061 1.637 0 40 BDAB O=C(Nc1cccnc1)N1CCCOCC1 95389956 RMSROZSIQHCSMW-UHFFFAOYSA-N 221.260 1.336 0 40 BDAB Cc1n[nH]c2nc3n(c(=O)c12)CCCCC3 96530739 UEQVWRRYDAPKJZ-UHFFFAOYSA-N 218.260 1.154 0 40 BDAB CCOc1ccccc1C(=O)C(=O)OC 95739500 PVHXOQGCPOFMOC-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB COC1(CNC(=O)N[C@@H]2CCO[C@@H]2C)CCC1 97235929 UDTNVBIHJUODNK-NXEZZACHSA-N 242.319 1.032 0 40 BDAB CCn1c(=O)cnc2cc(C(=O)O)ccc21 96516220 ULWGRACULMOISZ-UHFFFAOYSA-N 218.212 1.115 0 40 BDAB C[C@H]([C@@H](N)c1cccc(Cl)c1)S(C)(=O)=O 96524770 PXXNSOTWTKWDKJ-GMSGAONNSA-N 247.747 1.773 0 40 BDAB CCOCCCNCc1cnn(CC)c1F 256049669 AWRCCPJBVQYRQH-UHFFFAOYSA-N 229.299 1.558 0 40 BDAB CC(=O)N1C[C@@H]2[C@@H](CC[C@H]2Nc2cnccn2)C1 257274015 NJEUVYQFSAGRKD-QJPTWQEYSA-N 246.314 1.145 0 40 BDAB NC(=O)c1cccnc1-c1cncs1 257211419 BYUHYMZZGKCKBK-UHFFFAOYSA-N 205.242 1.304 0 40 BDAB CCOc1cccc([C@H]2CN(C)C[C@H]2N)c1 252515776 NGXVBQRXWPZTTC-CHWSQXEVSA-N 220.316 1.442 0 40 BDAB Cc1c2c(cc3c1OCO3)[C@@H](O)CN(C)C2 261829923 ZIUUMZBYKDVXQJ-JTQLQIEISA-N 221.256 1.203 0 40 BDAB CN(c1nccs1)[C@H]1COC[C@H]1F 585386250 WUXJKULOSNYUDL-RQJHMYQMSA-N 202.254 1.316 0 40 BDAB CCc1cnc(C(=O)Nc2c[nH]nc2C)s1 97376332 KTLLCLZVPINIQM-UHFFFAOYSA-N 236.300 1.989 0 40 BDAB NC(=O)CN1CCC[C@H]1C[C@@H](O)c1ccccc1 76107702 WJNMEYBFTFSXPO-QWHCGFSZSA-N 248.326 1.060 0 40 BDAB CN1C(=O)CC[C@H]1c1nc2ccccc2[nH]1 13215955 SGETVQCCZFNILB-JTQLQIEISA-N 215.256 1.856 0 40 BDAB CNC(=O)/C=C(/C)OP(=O)(OC)OC 2029717 KRTSDMXIXPKRQR-WAYWQWQTSA-N 223.165 1.054 0 40 BDAB O=C1CCCc2nc([C@@H]3CCCNC3)ncc21 19292356 BRPVNHKZOWXYLF-SECBINFHSA-N 231.299 1.463 0 40 BDAB CCc1nc(=N)[nH]c(N)c1-c1ccc(O)cc1 504610325 DUOKVAUGAKCJDC-UHFFFAOYSA-N 230.271 1.406 0 40 BDAB in-vitro CCN(C)C(=O)c1cn(C2CCCC2)nc1N 1548919373 MMNDVSWMUHZGPK-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB NC(=S)Nc1cc(F)c(F)c(F)c1 16125760 PNGMYMPMZIKWEP-UHFFFAOYSA-N 206.192 1.759 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 5251108 VZKBRZQYZLLZBV-UHFFFAOYSA-N 244.653 1.554 0 40 BDAB C[C@H](Sc1n[nH]c(N)n1)C(=O)c1ccccc1 5554526 FHOLNOXJFLMCQN-ZETCQYMHSA-N 248.311 1.750 0 40 BDAB CCc1cc(CSCC(=O)O)on1 12398779 JIWIRCWSRKUMOE-UHFFFAOYSA-N 201.247 1.555 0 40 BDAB OCCCn1c(S)nnc1-c1ccncc1 13550568 NDNKSIACHUBZQW-UHFFFAOYSA-N 236.300 1.011 0 40 BDAB Cc1cc(=O)[nH]c([C@H]2CCN(CC3CC3)C2)n1 19118453 KEBPQVDKLPFKKX-NSHDSACASA-N 233.315 1.278 0 40 BDAB Cc1ccc(-c2nnn(C3CCNCC3)n2)cc1 19695359 SBEYCVIWWNUIHU-UHFFFAOYSA-N 243.314 1.573 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1CCC(=O)CN1C(=O)O 205479573 ZHRXKFGTRBXORE-QMMMGPOBSA-N 243.259 1.040 0 40 BDAB CCn1nccc1CNC(=O)c1ccco1 28219410 VNUOZFRSYZRSHD-UHFFFAOYSA-N 219.244 1.426 0 40 BDAB O=C(NCCc1ccccc1)c1cccnn1 4728148 YFLDHFZAVWZGAN-UHFFFAOYSA-N 227.267 1.449 0 40 BDAB Cc1ccccc1CN(C)[C@H]1CC[C@H]1O 585298311 UAODFTRICKRGCP-QWHCGFSZSA-N 205.301 1.950 0 40 BDAB CC(C)(C)OC(=O)NCC(F)(F)CC(=O)O 57219088 SHPUQCXPJRHLEK-UHFFFAOYSA-N 239.218 1.621 0 40 BDAB Cc1cc(C)nc(-n2nc(C)c(O)c2C)n1 31886592 RSZMZDSRUOLQNG-UHFFFAOYSA-N 218.260 1.602 0 40 BDAB CCC(=O)Nc1ccc2oc(=O)[nH]c2c1 31255528 XJJBUMFOPWMXGD-UHFFFAOYSA-N 206.201 1.470 0 40 BDAB COCCOCC(=O)Nc1ccc(F)c(F)c1 40479837 WQIAYULXSGQAAV-UHFFFAOYSA-N 245.225 1.566 0 40 BDAB O=C1Nc2ccccc2C12OCCCO2 103411 FPCFCMNSACXKRQ-UHFFFAOYSA-N 205.213 1.228 0 40 BDAB N=c1c2ccccc2[nH]c(=O)n1-c1ccccc1 100914342 VKUNUGUCCKLUFO-UHFFFAOYSA-N 237.262 1.798 0 40 BDAB CN(C)CCSc1nnc(NC2CC2)s1 32724230 LBUOABSDDNZMJP-UHFFFAOYSA-N 244.389 1.766 0 40 BDAB O=C(O)[C@@H](O)Cc1cc(Cl)cc(Cl)c1 76164169 WAPRDUNGVFMJAK-QMMMGPOBSA-N 235.066 1.981 0 40 BDAB CCOc1nc(C)c(NC=O)c(OCC)n1 1581314 RZUPRYJIBMSQLX-UHFFFAOYSA-N 225.248 1.151 0 40 BDAB CC1(C)CC(=O)C(C(=O)c2ccccc2)=[N+]1[O-] 1582486 FDCAJZHLVBOGNN-UHFFFAOYSA-N 231.251 1.572 0 40 BDAB Nc1ccc(-c2nc(N)c3nc[nH]c3n2)cc1 1628378 XQPZDMVIOPXTAR-UHFFFAOYSA-N 226.243 1.184 0 40 BDAB CCN(CC)C(=O)c1cc[n+](CC)cc1 1675082 WFQWYCWWWVLDRS-UHFFFAOYSA-N 207.297 1.476 0 40 BDAB O=C(NCCO)Nc1cccc(Cl)c1 1732167 AOORLRBABKRTDW-UHFFFAOYSA-N 214.652 1.454 0 40 BDAB O=C(NCc1ccco1)NC1(CCO)CCC1 79001672 VEMJRYHELLNQDI-UHFFFAOYSA-N 238.287 1.384 0 40 BDAB CC[C@]1(C)O[C@H](COC(N)=O)CS1 3613830 UWLKDGGLSVPEJT-HTRCEHHLSA-N 205.279 1.340 0 40 BDAB Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)c(O)c1 21900388 CNLUPTPBYFWUGR-UHFFFAOYSA-N 244.250 1.641 0 40 BDAB Clc1cc(N2CCSCC2)ncn1 33268055 NDRVAVOINNYSNQ-UHFFFAOYSA-N 215.709 1.683 0 40 BDAB in-vitro c1cncc(N2CCO[C@@H]3CCNCC[C@H]32)c1 107255410 TYDTXZWSQPKHJR-CHWSQXEVSA-N 233.315 1.039 0 40 BDAB CSCC(=O)NCc1ccc2c(c1)OCO2 8181163 OOAXQXJWCHPGCW-UHFFFAOYSA-N 239.296 1.395 0 40 BDAB Cc1ccc(C)c(Cc2nnc(S)n2N)c1 8732354 CFRDWGSNZYOMED-UHFFFAOYSA-N 234.328 1.488 0 40 BDAB C[C@H](Cn1cccn1)NC[C@H]1CCCCO1 42269927 JJHMKWFIFVTDRT-VXGBXAGGSA-N 223.320 1.430 0 40 BDAB N=C(N)COc1ccc(F)cc1Br 55364113 IAINXFDCYAHHKQ-UHFFFAOYSA-N 247.067 1.903 0 40 BDAB CN(Cc1ccncc1)Cc1ccnn1C 97113742 OGAPVRASWPEUHD-UHFFFAOYSA-N 216.288 1.447 0 40 BDAB N[C@@H](CCc1ccc(F)c(F)c1)C(=O)O 57939294 CMYDRCBMHLOBSN-VIFPVBQESA-N 215.199 1.309 0 40 BDAB Cc1ccccc1C(=O)NCCC(=O)NC(C)C 17301228 BAGWUCVZQNKTIN-UHFFFAOYSA-N 248.326 1.640 0 40 BDAB O=C1[C@H]2[C@H]3C(=O)[C@@H]4[C@H]5C=C[C@@H]6C5C5[C@@H]([C@H]2[C@H]3[C@@H]54)[C@H]16 104289145 OAKLDALJSOSMRF-NYNPQFRHSA-N 238.286 1.170 0 40 BDAB Cc1cc([C@H]2CCCN([C@H]3CCOC3=O)C2)n[nH]1 107355104 NPIQCTLZYYEQRN-JQWIXIFHSA-N 249.314 1.213 0 40 BDAB C[C@H](CO)NC(=O)c1cc2c(s1)CCCC2 35205098 GKIXFCUAJUFFDE-MRVPVSSYSA-N 239.340 1.738 0 40 BDAB CCn1cc(C(=O)NCc2cccnc2)c(C)n1 28576144 YGAWGCPQWMQONG-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CC[C@H](C1)N2 100077124 WFPATFQNPHQQIG-NXEZZACHSA-N 226.320 1.748 0 40 BDAB Cc1nc(NC(=O)C2CC=CC2)n(C)n1 97374377 DAFMVRIVRTVVCA-UHFFFAOYSA-N 206.249 1.028 0 40 BDAB CCOc1ccc(N[C@H]2CCN(C)C2=O)cn1 94987860 DXEZZOGCCUTLFB-JTQLQIEISA-N 235.287 1.123 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)c2ccncc2)on1 27406149 ODSADWUGZRZRJX-VIFPVBQESA-N 231.255 1.869 0 40 BDAB Cc1c(Sc2ccccc2)c(=O)c1=O 2154141 MNIHZTQZMBQNQR-UHFFFAOYSA-N 204.250 1.742 0 40 BDAB CC(C)(C)OC(=O)c1ccn(CCC(=O)O)n1 408717331 YOANJLMRTQQWRC-UHFFFAOYSA-N 240.259 1.313 0 40 BDAB COCCNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 48332844 MCFAAWNMLVCPCC-GHMZBOCLSA-N 225.332 1.987 0 40 BDAB Cc1nn(CC(C)C)c(C)c1CCC(N)=O 48380517 FMAIMNMMSXMRGN-UHFFFAOYSA-N 223.320 1.574 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccc(Cl)cc1 12895656 CJYIZWYSKUCRIF-ZETCQYMHSA-N 228.679 1.842 0 40 BDAB CCN1CCC[C@@H]1CNCc1cnc(NC)nc1 62718407 WMOSZVFCECTHLB-GFCCVEGCSA-N 249.362 1.092 0 40 BDAB Cc1oc(-c2ccco2)nc1CC(=O)O 49632711 DNFNJZYFUAIYPR-UHFFFAOYSA-N 207.185 1.870 0 40 BDAB in-vitro Cc1cccc(-c2nnc(S)n2CC(N)=O)c1 4207033 VULYZDXXSOOBAV-UHFFFAOYSA-N 248.311 1.028 0 40 BDAB COC[C@@H](C)NC(=O)c1sc(C)nc1C 65564729 RSAXMMQLMAJBDE-ZCFIWIBFSA-N 228.317 1.525 0 40 BDAB COCC(=O)Nc1cccc(N2CCCC2=O)c1 5440526 WKTQYJFBCDPFAO-UHFFFAOYSA-N 248.282 1.398 0 40 BDAB CCOc1ccc([C@H](C)NCCO)cc1 4992664 MYTZPNLNGSEWEG-JTQLQIEISA-N 209.289 1.728 0 40 BDAB CCCc1nc(NCC)nc2nnc(S)n12 4966289 OQVRACSMCBMHBA-UHFFFAOYSA-N 238.320 1.192 0 40 BDAB O=C(c1ccccc1F)N1CCCNCC1 19679938 DFMUIGAXODDLLX-UHFFFAOYSA-N 222.263 1.261 0 40 BDAB in-vitro CCc1nc(CS(C)(=O)=O)sc1C 83820168 GMYOHUJLZQCBQI-UHFFFAOYSA-N 219.331 1.559 0 40 BDAB CC(C)(C)C[C@@H](CO)NCc1ccccn1 95430936 CARVJOMTSCBJIV-LBPRGKRZSA-N 222.332 1.968 0 40 BDAB CC(C)Nc1ncccc1C(=O)NC1CC1 96781572 UKTQATCCJPBOAF-UHFFFAOYSA-N 219.288 1.794 0 40 BDAB COCC(=O)N1CCCC[C@H]1c1nccs1 72272092 GXIBWZIGNYXDIB-VIFPVBQESA-N 240.328 1.843 0 40 BDAB CCC(=O)NC[C@@H]1COC2(CCC(C)CC2)O1 95991674 PMKNGPSWXGVEEI-QWKFWESOSA-N 241.331 1.834 0 40 BDAB CC(C)NC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 74904901 DTNMHFOQWVATMI-VIFPVBQESA-N 241.335 1.093 0 40 BDAB O=C(c1cc(C2CC2)on1)N1CC(O)(C2CC2)C1 89665004 GQOUAKZNOMTCKU-UHFFFAOYSA-N 248.282 1.149 0 40 BDAB O=Cc1ccc(C(=O)C(F)(F)F)cc1O 1504244862 KIXQWKSNLDKCFV-UHFFFAOYSA-N 218.130 1.950 0 40 BDAB Cc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1C 20272269 FXXZDUPHKVJEBK-UHFFFAOYSA-N 244.250 2.000 0 40 BDAB COC(=O)c1ccc2c(c1)CCC[C@]21CCN1 306145378 CWMUJYBNQXEKLJ-AWEZNQCLSA-N 231.295 1.998 0 40 BDAB C[C@@H](Sc1ccccc1)[C@@H](N)C(=O)O 26893583 SBBXHBGRUJAJTA-VXNVDRBHSA-N 211.286 1.579 0 40 BDAB COc1cccc(CN(CCN)C2CC2)c1 32013708 BCCOKYMIZYMJQC-UHFFFAOYSA-N 220.316 1.618 0 40 BDAB CN(C)CCc1c[nH]c2ccc(CO)cc12 38435682 QISRIZCNFDUGMK-UHFFFAOYSA-N 218.300 1.764 0 40 BDAB in-vitro CSc1nn2c(C)cc(C)nc2c1C(N)=O 38918648 RJARVYJWFYKDKZ-UHFFFAOYSA-N 236.300 1.167 0 40 BDAB CSc1ncc(C(=O)O)c(NC(C)C)n1 39285527 IPIYOTSHMSSGLY-UHFFFAOYSA-N 227.289 1.717 0 40 BDAB FC(F)CNc1cnc([C@H]2CCCNC2)cn1 72386919 HUWFCHXNWPUYDJ-QMMMGPOBSA-N 242.273 1.621 0 40 BDAB O=C(N1C[C@H]2CC[C@H]1[C@H]1CNC[C@H]21)C(F)(F)F 536949447 SHJBFLHVIKVCEM-HXFLIBJXSA-N 248.248 1.005 0 40 BDAB O=C(O)c1ccccc1CN1CCCC1=O 35415309 BJCWXZSNPOUHLP-UHFFFAOYSA-N 219.240 1.507 0 40 BDAB COC1(OC)C[C@](C)(C(=O)O)C[C@@H]1C 217895704 VZFTWKASRNGCDJ-IONNQARKSA-N 202.250 1.496 0 40 BDAB CCOC(OCC)C1(S(=O)(=O)CC)CC1 217742732 JKYGGSIUEGSYER-UHFFFAOYSA-N 236.333 1.353 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(F)cc1 217668489 AAMDSQYMUNGGNR-NEPJUHHUSA-N 237.274 1.644 0 40 BDAB O=C(NC1CC1)c1cccc2c1NCCC2 76189912 WUKGKPAQHNKPLS-UHFFFAOYSA-N 216.284 1.937 0 40 BDAB CC(=O)N1[C@H]2CC[C@H]1c1cncnc1C2 238864665 LMMPMHUKKWZPIM-KWQFWETISA-N 203.245 1.085 0 40 BDAB c1cn(-c2nccnc2[C@H]2CCCN2)cn1 72344171 MXSCSOOPAQFFIY-SECBINFHSA-N 215.260 1.087 0 40 BDAB Cc1nc(NCc2ccco2)ncc1C(=O)O 40175409 LZDGBKXCYQFYEJ-UHFFFAOYSA-N 233.227 1.688 0 40 BDAB CCOC[C@H](C)OC(=O)C1=COCCC1 190758255 ORARDLNMXPTWGC-VIFPVBQESA-N 214.261 1.649 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@H]2CCC[C@@H]21 89817841 NWNQYUGWOHSSQB-WOPDTQHZSA-N 223.316 1.957 0 40 BDAB COc1cccc(OC)c1CCC(N)=O 143279075 REJXCZKNCJJAGB-UHFFFAOYSA-N 209.245 1.122 0 40 BDAB CCC(=O)N1CCC(c2cc(C)n[nH]2)CC1 95992815 LTHQQMUXUHSVDH-UHFFFAOYSA-N 221.304 1.834 0 40 BDAB CC(C)(C)OC(=O)N1C[C@]1(C)C(=O)O 141687386 NWYBTCVGQJWZGT-YHMJZVADSA-N 201.222 1.080 0 40 BDAB c1ccc(OC[C@@H]2C[C@H]3NCCO[C@@H]3C2)nc1 96250530 IMNVOPBCAIYZKB-IJLUTSLNSA-N 234.299 1.227 0 40 BDAB Cc1ccccc1N1CC[C@@H](OCCCN)C1 96528379 WRROPOHCHQSNAO-CYBMUJFWSA-N 234.343 1.939 0 40 BDAB CN1CCN(Cc2ccc(C=O)cc2F)CC1 95738663 UKJAOLGWSWDSHF-UHFFFAOYSA-N 236.290 1.386 0 40 BDAB COC(=O)c1cc(F)c2c(c1)CC(=O)N2 91692890 JMPJBXYGMGJTPJ-UHFFFAOYSA-N 209.176 1.107 0 40 BDAB CCCCCn1ccc([C@@H](O)CCO)n1 242463851 DOMFRXRSAGAFAX-NSHDSACASA-N 212.293 1.489 0 40 BDAB CCn1cc(NCc2cc(C)nn2C)c(C)n1 256051009 HJABEDPZBFDVKB-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@H]2CO)cc1 252514476 CONVFPDKKWTJBW-QJPTWQEYSA-N 240.324 1.114 0 40 BDAB O=C(O)c1cnnc(NCC(F)(F)F)c1 257198192 VPVSWRWLKDXHCC-UHFFFAOYSA-N 221.138 1.149 0 40 BDAB COC(=O)C(=O)c1ccccc1OC(F)F 260285969 WEYPJZYTPBVGFS-UHFFFAOYSA-N 230.166 1.644 0 40 BDAB CO[C@H]1CSC2(C1)CN(C(=O)CC(C)C)C2 575402722 GAKBOOKRTSVLKK-SNVBAGLBSA-N 243.372 1.765 0 40 BDAB CC(C)N1C(=O)N=C(Cl)[C@H](F)C1=O 575440853 OMUVGWBALOYSKA-BYPYZUCNSA-N 206.604 1.332 0 40 BDAB C[C@@H](O)c1ccc(SCC(=O)N(C)C)cc1 70621255 HQHKUFAXQDKPTQ-SECBINFHSA-N 239.340 1.920 0 40 BDAB in-vitro O=c1[nH]c([C@H]2CCCNC2)nc2ccccc12 82541582 YVXDOICWRFTZHG-VIFPVBQESA-N 229.283 1.390 0 40 BDAB CC(=O)N1CCC(Oc2ccccn2)CC1 85556877 DIXXWEJRXYWBBH-UHFFFAOYSA-N 220.272 1.471 0 40 BDAB O=S1(=O)Cc2cccc(Br)c2C1 91304323 HQODUVMOQFSMRS-UHFFFAOYSA-N 247.113 1.878 0 40 BDAB CC(C)O[C@H]1CNC[C@@H](CCC(=O)O)C1 95347937 LUXONEWMSJENFQ-VHSXEESVSA-N 215.293 1.254 0 40 BDAB CCc1cc(C(=O)N[C@@H](CC)c2ncc[nH]2)[nH]n1 95945619 CIMKVXAUVQGSGF-VIFPVBQESA-N 247.302 1.576 0 40 BDAB CO[C@H]1CN(C(=O)c2cccnc2)CC[C@H]1C 187844227 PUFFPFOBHSEPFJ-PWSUYJOCSA-N 234.299 1.579 0 40 BDAB Cc1ncnc(OCC2CCNCC2)c1C 1776009001 FNDHYKFFKZQSJF-UHFFFAOYSA-N 221.304 1.472 0 40 BDAB COc1ccccc1CN1C[C@H](CN)CC1=O 19669340 LYLRZJYCNBGFDV-JTQLQIEISA-N 234.299 1.002 0 40 BDAB COC(=O)N[C@H](C(=O)O)c1ccccc1 19815781 GOJLQSAREKTKPT-QMMMGPOBSA-N 209.201 1.168 0 40 BDAB CC(C)NC(=O)c1cn(C(C)C)nc1N 1548919451 WNATUTFXZLIFJE-UHFFFAOYSA-N 210.281 1.184 0 40 BDAB CCOc1ccccc1N[C@H](C)C(=O)O 8702699 VPOYICSVJGYJCM-MRVPVSSYSA-N 209.245 1.970 0 40 BDAB COC(=O)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)OC 5104864 FPRGHVZMTXXTRC-YNFQOJQRSA-N 224.256 1.161 0 40 BDAB CCO/C=c1\sc2nc3ccccc3n2c1=O 13208611 UZJPKALXBCBOKB-YFHOEESVSA-N 246.291 1.403 0 40 BDAB COCCCNC(=S)Nc1ccncc1 13837250 UNTKAANXSLSGSI-UHFFFAOYSA-N 225.317 1.405 0 40 BDAB Nc1nc(NC2CC2)nc2ncccc12 19770039 JCGXIWXZWXFFGH-UHFFFAOYSA-N 201.233 1.181 0 40 BDAB NC(=O)Cc1ccccc1OCCCF 153632161 QMNSHFMIQHYORN-UHFFFAOYSA-N 211.236 1.453 0 40 BDAB CC/C=C(/C)C1(CC)C(=O)NC(=S)NC1=O 5447606 VFWWVUSKBIDTAN-SREVYHEPSA-N 240.328 1.270 0 40 BDAB Cc1cnc(N2C[C@@H]3CCC[C@]3(CO)C2)nc1 624669196 BPCXNOHVARYFRW-WCQYABFASA-N 233.315 1.384 0 40 BDAB Cc1cc([C@@H](O)CNC(=O)c2ccco2)c(C)o1 1565520398 QZSCTWJDLONWBW-NSHDSACASA-N 249.266 1.953 0 40 BDAB CC1CC(C(=O)N2CC3(CCN(C)C3)C2)C1 1565550600 CLCWCMNABMLJRY-UHFFFAOYSA-N 222.332 1.197 0 40 BDAB c1ccc2c(O[C@H]3CCNC3)nccc2c1 6718316 ODUMBYSMQNLGBS-NSHDSACASA-N 214.268 1.976 0 40 BDAB COC(=O)[C@H](C)Sc1ncnc2nc[nH]c12 6953102 BPATYDGPZYYRNY-YFKPBYRVSA-N 238.272 1.007 0 40 BDAB Cc1ccc(-n2cc(CN)nn2)c(C)c1 50224121 DLLVXQZZEJSCBN-UHFFFAOYSA-N 202.261 1.343 0 40 BDAB CC(C)c1ccc([C@@H]2NC(=O)NC2=O)cc1 3441694 DZQBERLZHSXCLX-JTQLQIEISA-N 218.256 1.691 0 40 BDAB NCCOc1ccccc1C(=O)N1CCCC1 217338359 LVCCLYVIMZUHCD-UHFFFAOYSA-N 234.299 1.260 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccccc1C 100086750 FLJGCEWUYSDKHA-UHFFFAOYSA-N 220.224 1.310 0 40 BDAB in-vitro CC(C)(C)c1ccc(C(=O)NCCN)cc1 20224004 SMPRBLZSOFRUIB-UHFFFAOYSA-N 220.316 1.673 0 40 BDAB O=C(c1ccncc1)N1CCSCC1 40542123 YIPKBJDRHCLONE-UHFFFAOYSA-N 208.286 1.271 0 40 BDAB COc1cc(N)cc(NC(=O)c2ccncc2)c1 322696 UNAXCLCGJOKAJT-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CN1CC[C@H](CNC(=N)Nc2ccccc2)C1 51691782 QANVLWSAWQEYBR-LLVKDONJSA-N 232.331 1.575 0 40 BDAB Cc1cccc(N2O[C@@H](C)C(=O)NC2=O)c1 342361 KRFXKUXOTGFSHG-QMMMGPOBSA-N 220.228 1.371 0 40 BDAB CC(C)(O)[C@@]1(O)C[C@@H](c2ccccc2)NO1 92578 VIUBWACGYGKAKW-CMPLNLGQSA-N 223.272 1.112 0 40 BDAB CC(=O)N1CCN(C(=O)c2cccs2)CC1 41245459 VSORHSQQVYIMDG-UHFFFAOYSA-N 238.312 1.052 0 40 BDAB COC(=O)[C@@H](O)c1ccc(F)c(Cl)c1 77327396 GQMLOJQXOHWUDC-QMMMGPOBSA-N 218.611 1.686 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccnn2C)C1 2807299 NLCJBAICTQGDTJ-VIFPVBQESA-N 207.277 1.292 0 40 BDAB COCCNC(=O)CSCc1ccccc1 6169796 GFDBGLDVXXZDCJ-UHFFFAOYSA-N 239.340 1.682 0 40 BDAB O=Cc1cccn1CC(=O)NCc1ccco1 33508712 BKVAZCYUCJRTTH-UHFFFAOYSA-N 232.239 1.210 0 40 BDAB CCCOc1ccc(C(N)=O)cc1OCC 10038702 GVDIXBFNQXOQMJ-UHFFFAOYSA-N 223.272 1.973 0 40 BDAB Cc1ccccc1-c1noc(CCN)n1 8729118 VJKRWRSCRWPYNI-UHFFFAOYSA-N 203.245 1.546 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)NC[C@@H](C)C(=O)O)C1 54335833 LJXCXTRCJRNUHZ-KXUCPTDWSA-N 242.319 1.395 0 40 BDAB NC(=O)NCC(=O)Nc1ccc(F)c(Cl)c1 48090104 YVWXKTLTLOUWTP-UHFFFAOYSA-N 245.641 1.086 0 40 BDAB Cc1nn(C)cc1CN1C[C@H](C)OCC1(C)C 97139422 LQRMNWWYCFJXSY-JTQLQIEISA-N 237.347 1.728 0 40 BDAB COc1ccc2c(=O)ccn(CC(=O)O)c2c1 53994651 MXJVHMZCTXPSFP-UHFFFAOYSA-N 233.223 1.095 0 40 BDAB biogenic CC1=CNNC(=O)[C@@H]1Cc1ccccc1 44804388 IWQIWYKOKIKSBZ-LLVKDONJSA-N 202.257 1.384 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCc1cccnc1 27982723 PSOITMQYBRKTFA-UHFFFAOYSA-N 244.298 1.362 0 40 BDAB CN1CCN(CC(=O)O)[C@@H](c2ccccc2)C1 20023043 ZZBQAPMICOZWQI-GFCCVEGCSA-N 234.299 1.060 0 40 BDAB O=C(NOCc1ccccc1)c1cccc[n+]1[O-] 45040093 IHXDTGCOUNQQSO-UHFFFAOYSA-N 244.250 1.182 0 40 BDAB C[C@H]1CN(S(=O)(=O)c2cccs2)CCO1 10681370 KTVSBPVNPSLYAM-QMMMGPOBSA-N 247.341 1.158 0 40 BDAB Cc1ccc2c(C)c(C(=O)NCCO)oc2c1 28403299 WXUJQJDLGXYSAP-UHFFFAOYSA-N 233.267 1.772 0 40 BDAB NC(=O)c1csc(NC(=O)C2CCCC2)n1 8736525 FWGHHTPUHCUSJY-UHFFFAOYSA-N 239.300 1.371 0 40 BDAB Cc1cc(N2CCC[C@@H](O)C2)nc(C)n1 5000972 WCSYQYQJWFJZMT-SNVBAGLBSA-N 207.277 1.055 0 40 BDAB in-vitro CCCCn1cnc(C(=O)OCC)c1N 4419699 AZIDCDUNRORGQS-UHFFFAOYSA-N 211.265 1.442 0 40 BDAB O=[S@@]1CCCS[C@H]1c1cccnc1 6502302 YNCWKPXQJZVUSK-RNCFNFMXSA-N 213.327 1.966 0 40 BDAB CN(C(=O)[C@H]1CCCNC1)C1CCCCC1 19410433 YCESJHZNGLTWIU-NSHDSACASA-N 224.348 1.777 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1ccc(Cl)s1 15294296 SCLKMLFDSBEREP-LURJTMIESA-N 232.736 1.707 0 40 BDAB COCC(=O)NCCOc1ccc(Cl)cc1 60782078 LVLCEBUHCLYIIR-UHFFFAOYSA-N 243.690 1.481 0 40 BDAB CSc1nc(C(C)C)nc(C)c1C(N)=O 81107916 ICYDCFAOWYRMHA-UHFFFAOYSA-N 225.317 1.729 0 40 BDAB COc1cccc(N2C[C@H](CN)CC2=O)c1 19669559 FVXAEMBHHJCAHJ-VIFPVBQESA-N 220.272 1.007 0 40 BDAB Cc1nn(C)c(C)c1CNCC(F)(F)F 20084391 OHAYIQOUEHPPPZ-UHFFFAOYSA-N 221.226 1.689 0 40 BDAB C[C@@H](O)[C@@H]1CCCN(Cc2ccccn2)C1 91689069 FPRLPQVVPDEPBQ-VXGBXAGGSA-N 220.316 1.674 0 40 BDAB CCCCN(C)CC(=O)Nc1cccnc1 71799452 QJKWLROLUIRANQ-UHFFFAOYSA-N 221.304 1.752 0 40 BDAB Cc1ocnc1C(=O)N[C@@](C)(C(=O)O)C(C)C 97036318 JRZSKEPONKHPQM-LLVKDONJSA-N 240.259 1.212 0 40 BDAB CNC(=O)Nc1cnn(-c2ccccc2)n1 95454845 NPXCSRCJFVJFGH-UHFFFAOYSA-N 217.232 1.019 0 40 BDAB CCc1nccn1CC(=O)Nc1cc(C)nn1C 95441079 DVBXIGNGXGHCAT-UHFFFAOYSA-N 247.302 1.126 0 40 BDAB FC(F)n1ccnc1CN1CCOCC1 73600676 MWHGLUPFGXKWLU-UHFFFAOYSA-N 217.219 1.110 0 40 BDAB Cc1ccc(CC(=O)NC[C@H](C)C(=O)O)s1 89656506 VLLLWWCZPZRVSG-ZETCQYMHSA-N 241.312 1.436 0 40 BDAB O=C(O)C[C@H](c1ccccc1)N1CCOCC1 21948242 FDAGJIXXJCVNMZ-GFCCVEGCSA-N 235.283 1.535 0 40 BDAB C[C@H]1CN(CCNC2CCCC2)C[C@H](C)O1 37405026 KDAYUSIGTBIDJR-RYUDHWBXSA-N 226.364 1.628 0 40 BDAB CCOC(=O)c1c(F)cc(N)cc1F 39084965 UNWQLHONIWEPMU-UHFFFAOYSA-N 201.172 1.724 0 40 BDAB in-vitro Cc1cnc(CNC(=O)OC(C)(C)C)nc1 34963986 YYMSSWZSZVFALE-UHFFFAOYSA-N 223.276 1.810 0 40 BDAB NCC(=O)N(Cc1ccc(Cl)cc1)C1CC1 32090345 ZOOPETOOPWTQHM-UHFFFAOYSA-N 238.718 1.790 0 40 BDAB CCCOc1ccc([C@@](C)(O)CN)cc1 32012246 GYAJGSNELNUTES-LBPRGKRZSA-N 209.289 1.642 0 40 BDAB Cc1cc(C)nc(NC(=O)[C@H]2C[C@H]2C)n1 32735940 SIRJKYARBVBRDH-MUWHJKNJSA-N 205.261 1.688 0 40 BDAB Cc1cn2cc(Br)cc(N)c2n1 36242437 NSOVSVVWLOMLPQ-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB Cc1cncc(Br)c1CO 214333971 WTUVRWXKTVKLTK-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB C[C@@H](O)c1ccn(Cc2ccccn2)n1 128939060 HFHMNNGZGWAKMD-SECBINFHSA-N 203.245 1.380 0 40 BDAB O=C(O)Cc1ccc(OC(F)F)c(O)c1 504257213 XOONAKQGIKTUAR-UHFFFAOYSA-N 218.155 1.621 0 40 BDAB CC(=O)NCC(=O)Nc1ccc(C)c(C)c1 74688338 ZTDOINFTQCSZEV-UHFFFAOYSA-N 220.272 1.378 0 40 BDAB COc1ccc(-c2nc(C)cc(=O)[nH]2)cc1 34130470 WYVODXRUKCGYFX-UHFFFAOYSA-N 216.240 1.754 0 40 BDAB CCc1nc(Cl)c2nn(C)c(C)c2n1 70453439 GWQKHJRYRYNILZ-UHFFFAOYSA-N 210.668 1.888 0 40 BDAB CC(C)(C)OC(=O)NC[C@H](O)C1CC1 34384227 NLSVUORTFSUIHU-QMMMGPOBSA-N 201.266 1.282 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)N1CCc2ccccc2C1 37516661 NWMMXWXIXTYJDQ-RYUDHWBXSA-N 245.278 1.292 0 40 BDAB Cc1ccc(-c2nc3c(c(=O)[nH]2)CCNC3)cc1 72221332 MMXYLEIHYUTJGA-UHFFFAOYSA-N 241.294 1.391 0 40 BDAB O=c1[nH]c2ccccc2c2c1NCC(O)=N2 72416405 SZCLFENXKWLVAD-UHFFFAOYSA-N 215.212 1.542 0 40 BDAB C[C@@](CO)(c1cccs1)N1CCOCC1 70453239 GMRASXWVQLTHCT-LLVKDONJSA-N 227.329 1.288 0 40 BDAB Nc1ccc(N2CCCCC2)c(-n2cnnc2)c1 70461813 RWZURXOBJNQURN-UHFFFAOYSA-N 243.314 1.840 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1ccco1)C(C)C 79436429 CJHOMXBKWMZJPV-LBPRGKRZSA-N 238.331 2.000 0 40 BDAB FC(F)(F)Cc1noc([C@H]2CCCNC2)n1 42413009 VQBOCTFGLCRFOX-LURJTMIESA-N 235.209 1.641 0 40 BDAB COC(=O)c1cccc2cc(NN)ccc12 199564640 XBNZJDQIVISHGO-UHFFFAOYSA-N 216.240 1.912 0 40 BDAB Cc1ccc([C@@H]2CCN[C@@H]2C(=O)O)cc1 83985828 ROAUUQRQVSCSAZ-QWRGUYRKSA-N 205.257 1.525 0 40 BDAB c1cncc(CO[C@@H]2COC3(CCNCC3)C2)c1 229923225 KMHAGTPRGQBHGL-ZDUSSCGKSA-N 248.326 1.509 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccc(C)cc1 81907156 NSEKAWDRXMKAIB-UHFFFAOYSA-N 226.297 1.612 0 40 BDAB COc1ccc([C@@](C)(N)C(=O)O)cc1C 41598343 PSCZURPONJGKCX-LLVKDONJSA-N 209.245 1.262 0 40 BDAB CCOc1ncccc1C(=O)CC(=O)OC 48623163 MGUSALHWDNIFJP-UHFFFAOYSA-N 223.228 1.226 0 40 BDAB CCCCNC(=O)OC[C@@H]1CCCCN1 86229829 OPJYTHMLEBRDOX-JTQLQIEISA-N 214.309 1.655 0 40 BDAB COc1cccc([C@@H](N)c2nc(C)n[nH]2)c1 95533500 RVHOETUNJQAVKN-SNVBAGLBSA-N 218.260 1.170 0 40 BDAB C[C@H](c1ccc(F)cc1)n1cc(C(=O)O)nn1 96510196 SJTZZFDYMWNXKW-SSDOTTSWSA-N 235.218 1.725 0 40 BDAB O=C(NC[C@@H]1CO1)Nc1ccc(Cl)cc1 95096814 FNMNRGGJTJUHSX-SECBINFHSA-N 226.663 1.860 0 40 BDAB O=C(c1cncc(F)c1)N1CCC(F)(F)C1 335953653 KMJYTNIFMFQFMQ-UHFFFAOYSA-N 230.189 1.702 0 40 BDAB COC(=O)[C@@H](Nc1ccnc(C)n1)C(C)(C)C 97228185 VODZUIXXEFASAS-SNVBAGLBSA-N 237.303 1.785 0 40 BDAB CCO[C@H](C)C(=O)Nc1cn(C)nc1C(C)C 331120505 OKRUZUKHJSNZJK-SECBINFHSA-N 239.319 1.907 0 40 BDAB Cn1cc(N)c(OCC(F)(F)C(F)F)n1 95836592 HZKXDUWKDMSEQX-UHFFFAOYSA-N 227.161 1.282 0 40 BDAB CCO[C@H](C)C(=O)O[C@H]1CCC[C@H](OC)C1 97292864 RTQWHOMZHPTGFQ-VWYCJHECSA-N 230.304 1.912 0 40 BDAB CS(=O)(=O)c1c[nH]nc1-c1ccc(F)cc1 95097882 SREBEYWXMQEOSJ-UHFFFAOYSA-N 240.259 1.619 0 40 BDAB CC(C)NC(=O)c1c(N)cnn1C(C)C 258128238 NMHMIKPERPXUQI-UHFFFAOYSA-N 210.281 1.184 0 40 BDAB COc1cc(C=O)cc2sc(=O)oc12 32237908 CHKUOUCLUGYPJO-UHFFFAOYSA-N 210.210 1.676 0 40 BDAB in-vitro CN(c1ccsc1)[C@@H]1CCCNC1=O 639735704 DSXXEDPTAVBAKR-SECBINFHSA-N 210.302 1.463 0 40 BDAB CNCc1cn([C@@H]2CCCc3ccccc32)nn1 640948441 YKVZCUWUHQLEME-CQSZACIVSA-N 242.326 1.923 0 40 BDAB Oc1cncc(-c2nnnn2CC(F)(F)F)c1 685938216 LTVMFTZNHBSWBF-UHFFFAOYSA-N 245.164 1.003 0 40 BDAB CN(CCCO)C[C@@H]1COc2ccccc2O1 67127049 RPJSQVJBPKOGGZ-LLVKDONJSA-N 237.299 1.141 0 40 BDAB N=C(N)[C@H]1CCCN1C(=O)OCc1ccccc1 95642228 CXXFSPLXQQBIJP-LLVKDONJSA-N 247.298 1.724 0 40 BDAB CCCc1cc(NS(=O)(=O)CCC)n[nH]1 96494512 VPYLDEQZOFUNEB-UHFFFAOYSA-N 231.321 1.514 0 40 BDAB C[C@@H]1CCC[C@H](C(=O)N[C@H](C)CC(=O)O)C1 108117850 OTCUXKPIRZVVSN-BBBLOLIVSA-N 227.304 1.792 0 40 BDAB CCC(=O)N1CCC(Nc2ccncn2)CC1 1888834228 FMEJIMXQJKKSFB-UHFFFAOYSA-N 234.303 1.290 0 40 BDAB Cc1cc(CCC(=O)N2CCCC2)n[nH]1 1540357423 QAZCJURLQCJKEB-UHFFFAOYSA-N 207.277 1.273 0 40 BDAB CC(C)(O)C(=O)c1ccc(S(C)(=O)=O)cc1 34552935 UXGJQQXURDIXEB-UHFFFAOYSA-N 242.296 1.044 0 40 BDAB Cc1nc([C@H]2CCCCN2)ncc1C(=O)N(C)C 19686366 BXIACJXVMXQSLG-LLVKDONJSA-N 248.330 1.301 0 40 BDAB CC(C)CNC1CCC2(CC1)OCCO2 19883237 XFARCYYEHZKICW-UHFFFAOYSA-N 213.321 1.918 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1ncccc1O 22264018 ZIOWGFNABLOWCB-UHFFFAOYSA-N 247.254 1.573 0 40 BDAB Cc1ccc([C@@]2(C)CC(=O)NC2=O)cc1 36929131 ZOERMGLGLIDJMC-GFCCVEGCSA-N 203.241 1.299 0 40 BDAB in-vitro COC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccncc1 585319635 JYTMDURUARAKNR-FUNVUKJBSA-N 246.310 1.864 0 40 BDAB CCOC(=O)[C@@]12C[C@@H]1C1(CCCCC1)OC2=O 35325905 WMCJKLQNQFITGI-NOZJJQNGSA-N 238.283 1.816 0 40 BDAB Nc1ccccc1C(=O)N1CCCC[C@H]1CCO 20283706 QJMHDTUHGCVJLN-NSHDSACASA-N 248.326 1.646 0 40 BDAB Nc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1 40471935 QUZYAFQPJQSVRD-JTQLQIEISA-N 248.282 1.206 0 40 BDAB O=C(O)[C@H]1CS[C@H](c2ccccc2F)N1 135103 XGKPPDQTYRFBAP-RKDXNWHRSA-N 227.260 1.614 0 40 BDAB CC1CCC(NC(=O)c2cnns2)CC1 40554607 VMYLXXUHHCUVKE-UHFFFAOYSA-N 225.317 1.847 0 40 BDAB CCONC(=O)Cc1ccc(-n2cccn2)cc1 40535445 GVAPTCMPBIPFGW-UHFFFAOYSA-N 245.282 1.483 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCO2)c(O)c1 21145284 XPEGZUGMHSQRMU-NSHDSACASA-N 221.256 1.818 0 40 BDAB COCC(=O)Nc1ccc(C(=O)OC)cc1 354073 DLOYJQMAYPLYOK-UHFFFAOYSA-N 223.228 1.058 0 40 BDAB O=C(NCCNc1ncccn1)C1CCCCC1 32913209 LFXDJFNRQKTSPX-UHFFFAOYSA-N 248.330 1.585 0 40 BDAB COc1cc(N)ccc1NC(=O)c1cccnc1 411547 FYMHBXHJILVCKD-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB C[C@H](N)C(=O)Nc1ccc(F)c(Cl)c1 4312877 CETNTEZEBPXYSU-YFKPBYRVSA-N 216.643 1.765 0 40 BDAB C[C@]1(O)CCN2C(=O)CCc3cccc1c32 4975478 FHMNDLFMEHZYLO-ZDUSSCGKSA-N 217.268 1.577 0 40 BDAB CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1 515008 YMFWTPXLIWJORK-UHFFFAOYSA-N 247.342 1.787 0 40 BDAB CNC(=O)/C=C/c1c(OC)cccc1OC 574301 OQKBRBHUWFMSHC-BQYQJAHWSA-N 221.256 1.463 0 40 BDAB CN(C)C(=O)CSc1ccc(C(=O)O)cc1 22167469 KLQMFXMIKOJCHX-UHFFFAOYSA-N 239.296 1.565 0 40 BDAB CC(=O)NC(=S)Nc1ncccc1C 9064214 OLDYCJQKDNFTMJ-UHFFFAOYSA-N 209.274 1.223 0 40 BDAB O=C(NCCn1ccnc1)c1cccs1 41904449 QDOHPSMWXDZEIB-UHFFFAOYSA-N 221.285 1.375 0 40 BDAB FC(F)Oc1ccc([C@H]2CNCCO2)cc1 37405147 FXDWUZSREAPFCN-SNVBAGLBSA-N 229.226 1.949 0 40 BDAB in-vitro COc1ccccc1-c1nc(CN)co1 57492220 TXBCINNTTCDAHN-UHFFFAOYSA-N 204.229 1.809 0 40 BDAB C[C@H]1CCCCN1C(=O)c1ccn(C)n1 994443 UNSZXBCNMHUJQW-VIFPVBQESA-N 207.277 1.435 0 40 BDAB COc1ccc(S(=O)(=O)O)cc1C 59458301 UWDUDKKZNUFSJR-UHFFFAOYSA-N 202.231 1.250 0 40 BDAB Cc1ccsc1C(=O)OCC(=O)NC(C)C 3296104 RDOYDKWDOWCHOF-UHFFFAOYSA-N 241.312 1.738 0 40 BDAB O=C1NCCN[C@H]1c1ccc(Cl)c(Cl)c1 51924895 PYBLTGJGVAFJCT-VIFPVBQESA-N 245.109 1.754 0 40 BDAB O[C@@H](Cn1cccn1)c1ccc(F)cc1 62702409 OYUZWLVNTZNSSN-NSHDSACASA-N 206.220 1.756 0 40 BDAB CCOc1cn(-c2ccccc2)nc1C(=O)O 36882973 YYEVFPAAVMSXBQ-UHFFFAOYSA-N 232.239 1.969 0 40 BDAB in-vitro Cc1cccc(OCC(=O)n2cnc(N)n2)c1C 2550086 ZLNMHPYUYJBTGA-UHFFFAOYSA-N 246.270 1.196 0 40 BDAB N[C@H](CC(=O)O)c1c(F)cccc1F 2586172 AGYPPOKFXIOJTJ-SSDOTTSWSA-N 201.172 1.439 0 40 BDAB Cc1ccc(C(=O)NCCCC(=O)O)cc1 11891853 ROOXOEPLHGAHAX-UHFFFAOYSA-N 221.256 1.590 0 40 BDAB CCn1nccc1C(=O)Nc1ccncc1 12949736 BBMMUVNBFKHNQB-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB CC(C)CS(=O)(=O)N1C[C@@H](C)OC[C@H]1C 69628755 LZTDPACEXHQUCN-NXEZZACHSA-N 235.349 1.081 0 40 BDAB O=C(O)c1ccc(CNC[C@@H]2CCCO2)o1 8729717 MMFLYIAKXIYPOL-QMMMGPOBSA-N 225.244 1.246 0 40 BDAB in-vitro CC[C@H](C)NC(=O)c1n[nH]c(=O)c2ccccc12 8586383 CYHXDWIKKZSCKB-QMMMGPOBSA-N 245.282 1.451 0 40 BDAB CC(=O)C[C@H]1C[C@@H](O)c2c(O)cccc2C1=O 13376836 YGZHVOWQEXZCOB-GZMMTYOYSA-N 234.251 1.607 0 40 BDAB CC1=Nn2c(nnc2C(F)F)SC1 4293931 LYIVLHOHXKGTBS-UHFFFAOYSA-N 204.205 1.545 0 40 BDAB CC(C)CN(C(C)C)[C@H]1CNCC[C@]1(C)O 300919548 UBSCCVCQHXEPTB-STQMWFEESA-N 228.380 1.466 0 40 BDAB CN(C)C(=O)Cn1c(Cl)nc2ccccc21 4748975 DTFNDWHTLRJPIW-UHFFFAOYSA-N 237.690 1.778 0 40 BDAB COC[C@H](C)NC(=O)c1cccc(N(C)C)c1 5658524 VEEGFYGJKVNNCC-JTQLQIEISA-N 236.315 1.517 0 40 BDAB C[C@H](N)[C@H](c1ccccc1)N1CCOCC1 19362061 KPUFYSBGJJQBJI-WCQYABFASA-N 220.316 1.407 0 40 BDAB CN(C(=O)C1CCNCC1)c1ccccc1 19409145 GUTOQBOCGOYORW-UHFFFAOYSA-N 218.300 1.649 0 40 BDAB in-vitro CCC(C)(C)C(=O)N1CCO[C@@H](CC(=O)O)C1 91293236 JJDMFMSRKLGNEG-VIFPVBQESA-N 243.303 1.125 0 40 BDAB NCC1CCN(Cc2ccccn2)CC1 19843461 PLOUDBPWEYNUIA-UHFFFAOYSA-N 205.305 1.252 0 40 BDAB O=C1CC([C@H]2NCCc3cc(O)ccc32)C1 83659827 OYPDKKRNMDQQAY-CYBMUJFWSA-N 217.268 1.558 0 40 BDAB Nc1ncnc(SCCc2ccccc2)n1 20522263 SQYIHWONPPDJNI-UHFFFAOYSA-N 232.312 1.789 0 40 BDAB CC[C@H](C)NC(=O)[C@H](N)Cc1ccccc1 95210798 RSGBNJYQGQOTON-CMPLNLGQSA-N 220.316 1.471 0 40 BDAB CC[C@@H](CCO)NC(=O)[C@@H]1COc2ccccc21 84733332 CUBQXGAFDQIJPZ-CMPLNLGQSA-N 249.310 1.440 0 40 BDAB O=c1[nH]ccc2cc(Br)ncc12 95635300 AHYAOBRZYNUZEW-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB in-vitro CNC[C@@H](C)CNC(=O)c1ccc(F)c(F)c1 95971606 DZULDHPFVOVYLT-MRVPVSSYSA-N 242.269 1.550 0 40 BDAB CNC(=O)CCN(C)CCc1ncc(C)s1 95974413 FTZYUMIADIQJKT-UHFFFAOYSA-N 241.360 1.062 0 40 BDAB CCC(CC)(CCO)CNC(=O)[C@H]1C[C@@H]1C 89943004 MEQUMLCUFXHFEF-QWRGUYRKSA-N 227.348 1.947 0 40 BDAB CC(=O)[C@@H]1[C@H]2NC(=S)N[C@H]1c1ccccc1O2 408732604 SKWQMOXWPFKZNI-DCAQKATOSA-N 248.307 1.129 0 40 BDAB O=C1C[C@@H](C(=O)OCc2ccccc2)C(O)=N1 64219552 VTUQIYAEGKOHMR-SECBINFHSA-N 233.223 1.233 0 40 BDAB N[C@@H]1c2cc(Br)ccc2C[C@@H]1O 39941417 BCTITPKCHCGPPC-DTWKUNHWSA-N 228.089 1.366 0 40 BDAB Cc1ccc(OCc2cn(CC(=O)O)nn2)cc1 72220828 NASYVPRRSIGXBY-UHFFFAOYSA-N 247.254 1.250 0 40 BDAB CCCN(C(=O)c1ccoc1)[C@@H]1CCNC1 37469931 LVYAOKRQPHUDQA-LLVKDONJSA-N 222.288 1.494 0 40 BDAB CO[C@H]1CN(C(=O)C2CC=CC2)CC[C@H]1C 188060366 KDZGPEDCMURJMK-PWSUYJOCSA-N 223.316 1.836 0 40 BDAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](O)C1 32720009 ADLNHOSFBJIEBO-LLVKDONJSA-N 239.702 1.937 0 40 BDAB CC[C@H](C)C(=O)N[C@H](C)c1cnn(C)c1 32611266 PGNJXGQEZZHBSP-DTWKUNHWSA-N 209.293 1.643 0 40 BDAB NC(=S)Cc1nccn1Cc1ccccc1 36379647 ODXASKUUWFZWQI-UHFFFAOYSA-N 231.324 1.760 0 40 BDAB CCc1ccc([C@@]2(CC)NC(=O)NC2=O)cc1 37223617 STGWOVLLRLUPTI-CYBMUJFWSA-N 232.283 1.694 0 40 BDAB in-vitro CCn1nc(CC(=O)O)cc1C(F)(F)F 72209575 ZUJXWHQHIOXSPD-UHFFFAOYSA-N 222.166 1.549 0 40 BDAB NC(=S)Nc1ccccc1N1CCCC1 34741652 SMVFRCLPUWCZIF-UHFFFAOYSA-N 221.329 1.942 0 40 BDAB COCCCCN[C@H]1CCCSC1 61589321 MRDXTPPGQIOFSF-JTQLQIEISA-N 203.351 1.898 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1cccc(F)c1 40040482 VLJMLDIBZSWSQR-UHFFFAOYSA-N 247.273 1.831 0 40 BDAB Nc1cnn(-c2ccccc2Br)n1 82328894 PBHHJDASTLBGKD-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB O=C([C@@H]1CCCOC1)N1CCc2ccccc2C1 82309219 NMKIMHHEZOVCMI-CQSZACIVSA-N 245.322 1.998 0 40 BDAB COc1ncccc1C(=O)N1CCCC1 32755113 ZBZCKKWATRQXFM-UHFFFAOYSA-N 206.245 1.326 0 40 BDAB CCOC(=O)c1cn(Cc2ccc(F)cc2)nn1 40874287 UXGRPWLDORHKQQ-UHFFFAOYSA-N 249.245 1.642 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1C1CCCCC1 229205892 OTUWIMKVPNIHSG-QWRGUYRKSA-N 211.305 1.575 0 40 BDAB Cn1ccc(Cc2ccc(C(=O)O)o2)n1 85392233 KISDWWLOYABVFO-UHFFFAOYSA-N 206.201 1.302 0 40 BDAB COc1cccc(S(=O)(=O)O)c1CCF 199760227 BENFSYXIBLCGLT-UHFFFAOYSA-N 234.248 1.454 0 40 BDAB CCN1c2ccccc2C(=O)N[C@]12CCCNC2 96516596 KBNCYYRIZHSZCE-CQSZACIVSA-N 245.326 1.336 0 40 BDAB CCOc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1 242547654 KQFLJZLLAXDXMY-QWHCGFSZSA-N 249.310 1.815 0 40 BDAB Oc1nnc(Cn2ccnc2C2CC2)s1 527531503 FUPZZELIHBEHND-UHFFFAOYSA-N 222.273 1.366 0 40 BDAB CCC(=O)Nc1ccc(O)c(C(=O)N(C)C)c1 48912873 MYLAPDUJICIBTP-UHFFFAOYSA-N 236.271 1.443 0 40 BDAB Nc1cc(C(=O)Nc2ccc(F)c(F)c2)[nH]n1 72338319 PYGPUZCILUGDRM-UHFFFAOYSA-N 238.197 1.522 0 40 BDAB CC(C)(C)OC(=O)CCN1C[C@@H](O)C(C)(C)C1 388270045 XYLPJSYIBJYKHN-SNVBAGLBSA-N 243.347 1.421 0 40 BDAB COc1ccc(-c2ncc(N)cn2)cc1 36895535 DUUYDYDVLURWPW-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB C1CC(N[C@@H]2CCN(CC3CC3)C2)CCO1 89598168 DVZFSOAQQXQEBW-CYBMUJFWSA-N 224.348 1.239 0 40 BDAB CCc1nc([C@H](C)NCC(=O)N(C)C)cs1 97374471 KUHHFLSFZMOGKL-QMMMGPOBSA-N 241.360 1.444 0 40 BDAB Nc1ncc(-c2nc3ccccc3o2)cn1 3174179 UMGZPCSJCWAFEF-UHFFFAOYSA-N 212.212 1.867 0 40 BDAB Cc1ccc(NC(=O)CCn2cncn2)nc1 23440535 HMCMQNMJOSWLKE-UHFFFAOYSA-N 231.259 1.010 0 40 BDAB CCc1cc(Cl)nc(N2CCN(C)CC2)n1 22073608 YOHUKMIHRVLROM-UHFFFAOYSA-N 240.738 1.444 0 40 BDAB COC(=O)C1CCC(OC(C)=O)CC1 12358746 DQYGPKIKWPZBKZ-UHFFFAOYSA-N 200.234 1.281 0 40 BDAB COC(=O)C(=O)c1c[nH]c2cc(F)ccc12 12417277 CZVZNWKRJZMLFH-UHFFFAOYSA-N 221.187 1.663 0 40 BDAB COc1ccc(C(=O)NC2CCC(O)CC2)cc1 16216313 NHFHRSIDLYJYDY-UHFFFAOYSA-N 249.310 1.729 0 40 BDAB CC(C)CCc1c(O)nc2ncccn2c1=O 16971535 CTPVOQMQQZHJAB-UHFFFAOYSA-N 233.271 1.384 0 40 BDAB C/C=C/CC1(C/C=C/C)C(=O)NC(=O)NC1=O 1691384 OJXLDQJJHBLYOT-GGWOSOGESA-N 236.271 1.271 0 40 BDAB O=C(NCc1ccccn1)c1cc(C2CC2)[nH]n1 36398285 SOAOXMPQZQMTPT-UHFFFAOYSA-N 242.282 1.612 0 40 BDAB c1cnc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)nc1 1889059884 VAJGHGIPXJUZHA-TXEJJXNPSA-N 244.342 1.397 0 40 BDAB NC(=O)c1cc(NC(=O)c2ccoc2)ccc1F 33064829 PZYHTOBDZJMOEL-UHFFFAOYSA-N 248.213 1.770 0 40 BDAB c1cn2nc(O[C@@H]3CCSC3)ccc2n1 585651427 MFJVBNQYYWJENF-MRVPVSSYSA-N 221.285 1.614 0 40 BDAB C[C@@H]1CN(C(=O)c2ccsc2)CCO1 40480970 DBWPFNXIPGSJNH-MRVPVSSYSA-N 211.286 1.609 0 40 BDAB COc1ccc(C)cc1Nc1nc(=O)[nH]nc1C 114387 ZRNHNBKLMDZDRF-UHFFFAOYSA-N 246.270 1.534 0 40 BDAB CC(C)(C)NC(=O)Nc1nncs1 137681 LPOWRAJXNUEXMO-UHFFFAOYSA-N 200.267 1.458 0 40 BDAB CCN(C)S(=O)(=O)c1ccccc1C(=O)O 37078587 SWWGCRIUWROKGX-UHFFFAOYSA-N 243.284 1.025 0 40 BDAB in-vitro CCCCN1CCC[C@@H]1Cn1cncn1 69655022 STUBZBKJHGJCRN-LLVKDONJSA-N 208.309 1.543 0 40 BDAB CC(C)(C)CNC[C@@H]1CN(C2CC2)CCO1 69628572 AXGWLMAVYNIQNM-GFCCVEGCSA-N 226.364 1.485 0 40 BDAB CSC[C@H](CCO)Nc1nccc(C)n1 77236833 JMKYGQHRAWTQID-VIFPVBQESA-N 227.333 1.311 0 40 BDAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)NC1CC1 1456920 NESTZIIAJPVBHN-RKDXNWHRSA-N 211.261 1.156 0 40 BDAB CC(=O)NC(=S)Nc1ccc(O)cc1 1480408 SIMGCTDOXNMHBL-UHFFFAOYSA-N 210.258 1.225 0 40 BDAB CO[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 4203338 DMYVPYRBIFQPBV-NWDGAFQWSA-N 235.283 1.218 0 40 BDAB N[C@@H](C(=O)O)C(F)(F)c1ccc(Cl)cc1 4334622 RGCJCUFCWFRKDQ-ZETCQYMHSA-N 235.617 1.844 0 40 BDAB O=C(O)CCN1C(=O)CCc2ccccc21 22215798 YBSBSZPGEZVFTN-UHFFFAOYSA-N 219.240 1.441 0 40 BDAB in-vitro Nc1cccc(NC(=O)CCn2cccn2)c1 22222902 PTVYICJOEBDZCJ-UHFFFAOYSA-N 230.271 1.494 0 40 BDAB in-vitro O=C(Nc1nccs1)c1cc2ncccn2n1 2788113 IJAWKHYBDMUSGD-UHFFFAOYSA-N 245.267 1.438 0 40 BDAB CCc1noc([C@H](C)S[C@@H](C)C(=O)OC)n1 97165363 NEZCIQVMEXINCU-BQBZGAKWSA-N 244.316 1.988 0 40 BDAB CC[C@@H](C)C(=O)N1CCN(c2ccncc2)CC1 41999750 CBMVNMXYPGOGIY-GFCCVEGCSA-N 247.342 1.776 0 40 BDAB Cc1cc(C(=O)N2CCCC2)c(C)n1C 8052093 QAMUORLLGDYWPL-UHFFFAOYSA-N 206.289 1.878 0 40 BDAB c1cnn(CCNc2ncnc3ccsc23)c1 42351539 ZJLFFRCSUAAVAI-UHFFFAOYSA-N 245.311 2.000 0 40 BDAB CCOC(=O)Cn1cc(CO)c2ccccc21 8701635 GIMIARGMIAVPFY-UHFFFAOYSA-N 233.267 1.697 0 40 BDAB Cc1cc(C)cc(OCCNS(C)(=O)=O)c1 23143503 UQLNOWPJRNAFSH-UHFFFAOYSA-N 243.328 1.231 0 40 BDAB COCCOCCOCC[C@H]1CCCNC1 42771635 SDZLCPPRWILSNF-GFCCVEGCSA-N 231.336 1.056 0 40 BDAB C[C@H]1C[C@H]1CNC(=O)Nc1nccs1 43160038 GJJAPNWXHMOOCZ-BQBZGAKWSA-N 211.290 1.921 0 40 BDAB COc1ccc(OC)c(C(F)(F)C(=O)O)c1 55234232 MXUPBXNWIKOFMX-UHFFFAOYSA-N 232.182 1.880 0 40 BDAB in-vitro CCCCC[C@@H]1N[C@H](C(=O)O)CS1 1567152 YAHGGWNXWOIXJD-JGVFFNPUSA-N 203.307 1.682 0 40 BDAB in-vitro COC(=O)c1cn(Cc2ccccc2)nn1 26544726 HXGLNRKZOVMAQC-UHFFFAOYSA-N 217.228 1.113 0 40 BDAB in-vitro CC(=O)NC(C)(C)c1noc(-c2cc(C)[nH]n2)n1 72549689 JCITXKHYCMUTBT-UHFFFAOYSA-N 249.274 1.139 0 40 BDAB CCc1nc([C@H](N)c2ccccc2)no1 36762521 ZUVGPJALROQUTN-SNVBAGLBSA-N 203.245 1.680 0 40 BDAB Cc1nc2ccccc2nc1S[C@@H](C)C(N)=O 12917045 KACZNLGUQJVNGD-QMMMGPOBSA-N 247.323 1.904 0 40 BDAB O=C(O)CCN(Cc1ccccc1)C(=O)C1CC1 13428966 JPIAMODXEPWZRB-UHFFFAOYSA-N 247.294 1.900 0 40 BDAB N[C@@H](Cc1cc(Cl)ccc1F)C(=O)O 39712893 FXDFUITYRFFOBD-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB CCN(CC)CCNc1ncnc2[nH]ncc12 4353489 GXBYHMKUKVFZKU-UHFFFAOYSA-N 234.307 1.107 0 40 BDAB CCOC(=O)[C@@H]1O[C@]12CCOC(C)(C)C2 5332798 LQGNSLGZDPLOBR-KWQFWETISA-N 214.261 1.276 0 40 BDAB O=C(O)CCC(=O)Nc1ccccc1S 4832602 UZZSFRKCRCKMBV-UHFFFAOYSA-N 225.269 1.779 0 40 BDAB CCOC(=O)c1cc2cnccc2[nH]c1=O 16998939 QDGMMKGDODELDC-UHFFFAOYSA-N 218.212 1.100 0 40 BDAB CC(C)(C)NC(=O)[C@H]1CC(=O)OC12CCCC2 16844402 BUEQXYJOCGDHGA-SECBINFHSA-N 239.315 1.777 0 40 BDAB S=C(NCc1ccccn1)NC1CC1 16958003 FLFXBDJDSZPZNO-UHFFFAOYSA-N 207.302 1.208 0 40 BDAB CC(C)[C@@H](C)CC(=O)N[C@H](C)C(=O)N(C)C 69383946 OGIBYWKBOPVVQC-VHSXEESVSA-N 228.336 1.262 0 40 BDAB Cc1noc(C)c1CN1CC(n2cccn2)C1 69560204 ZKTMJSXDAFUCGI-UHFFFAOYSA-N 232.287 1.545 0 40 BDAB CCC(C)(C)C(=O)N[C@H](C)C(=O)N(C)C 84718812 JOMQENVVVVUPIY-MRVPVSSYSA-N 214.309 1.016 0 40 BDAB CCNC(=O)NCCOC(=O)C[C@@H](C)C1CC1 84791085 ZVRZRWVVUKTMIG-SECBINFHSA-N 242.319 1.285 0 40 BDAB C[C@H](NC(=O)N1CCC[C@H](N(C)C)C1)C1CC1 71857183 UESMMMJEPNKSFB-JQWIXIFHSA-N 239.363 1.521 0 40 BDAB CCCN(CCO)C[C@@H](O)c1ccccc1F 71802036 UYHUWINIAGLJOP-CYBMUJFWSA-N 241.306 1.563 0 40 BDAB O=C(O)c1cncn1Cc1ccccc1F 96517219 GXOAKEGAVYDKKE-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB O=C(NCc1ccc(C(=O)O)o1)c1ccoc1 94554446 BVMZRWHQGPKHCH-UHFFFAOYSA-N 235.195 1.501 0 40 BDAB COC(=O)c1ccc(F)c(Cn2cncn2)c1 97080277 PVYOFURXKONRCN-UHFFFAOYSA-N 235.218 1.252 0 40 BDAB CC(C)NC(=O)Cc1ccc2c(c1)OCO2 74960179 WGAXLGDVRQFRHL-UHFFFAOYSA-N 221.256 1.482 0 40 BDAB CC(C)CSCCCNC(=O)[C@H]1CCOC1 89856444 UHOKOBJORKQEFN-NSHDSACASA-N 245.388 1.918 0 40 BDAB Cc1cc(Br)c(N)c(CO)c1 60096914 VOEZTUOMIAIGAK-UHFFFAOYSA-N 216.078 1.832 0 40 BDAB OCCCn1cc(Cl)c(C2CC2)n1 20313107 PCPYENFPXCVBCH-UHFFFAOYSA-N 200.669 1.796 0 40 BDAB CCn1cc(-c2nnc(N)s2)c(C)n1 408717542 GQOICMORZCLJHS-UHFFFAOYSA-N 209.278 1.312 0 40 BDAB CCCCCC[C@H](NC(C)=O)C(=O)O 1570980 JJGNMSOJTSABGA-VIFPVBQESA-N 201.266 1.546 0 40 BDAB biogenic,in-man C[C@@H](N)c1ccc2c(c1)CCCC(=O)N2 36949844 SZWJKHVCWYEHOT-MRVPVSSYSA-N 204.273 1.981 0 40 BDAB COc1cc2c(cc1O)[C@H](O)CN(C)[C@H]2C 3847403 QYKJYRWPFATDSA-WRWORJQWSA-N 223.272 1.441 0 40 BDAB biogenic O=c1[nH]c2cccnc2n1C1CCCC1 75946402 XRSMLQHIEDBNIT-UHFFFAOYSA-N 203.245 1.840 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)c1ccc(F)cc1 75418443 OZNZRGYPCXWEAQ-GZMMTYOYSA-N 245.319 1.649 0 40 BDAB Cc1noc(C2CCN(c3ccncn3)CC2)n1 72357359 VQCMDSZZWGAINE-UHFFFAOYSA-N 245.286 1.552 0 40 BDAB CC(=O)N1CCC[C@H](Cc2cnccn2)C1 72187718 FWWDHGHLCHHJRB-LLVKDONJSA-N 219.288 1.278 0 40 BDAB O=C(O)[C@@H]1CC[C@@H](c2ccccc2)NC1 75606278 UJTBCSSYKUVVKH-MNOVXSKESA-N 205.257 1.812 0 40 BDAB Cc1ccc([C@@H]2[C@H](CN)[C@@H]2S(C)(=O)=O)cc1 218250428 HMWLFUBGCFWOGW-TUAOUCFPSA-N 239.340 1.080 0 40 BDAB Nc1cn(-c2ccnc3ccccc23)nn1 218798388 IXEBMTPMDDBKSK-UHFFFAOYSA-N 211.228 1.398 0 40 BDAB CCOC(=O)[C@@H]1CSC2(CCCC2)N1 31749923 BNMKUVCENFVEAV-QMMMGPOBSA-N 215.318 1.525 0 40 BDAB CC(C)N(Cc1ccccn1)C(=O)[C@H](C)N 37817123 JJIVXQCQYJIWNN-JTQLQIEISA-N 221.304 1.166 0 40 BDAB CO[C@H]1CN(Cc2cncnc2)CC[C@H]1C 188297627 JDULLGWROWRSSQ-PWSUYJOCSA-N 221.304 1.333 0 40 BDAB CCC[C@@H](C)Nc1ccc(N)cc1C(N)=O 41046174 XCWUGNUYMLTUCX-MRVPVSSYSA-N 221.304 1.968 0 40 BDAB Cn1nnnc1-c1ncccc1Br 222970369 VHXHHPJVYSOVJU-UHFFFAOYSA-N 240.064 1.035 0 40 BDAB Cc1cc(OCCOC(=O)N(C)C)cc(C)n1 195578311 MQZXOICPXXDDLG-UHFFFAOYSA-N 238.287 1.775 0 40 BDAB CC[C@@H]1[C@H](N)CCN1C(=O)OC(C)(C)C 82370864 PMPYKOTYYOFJRY-RKDXNWHRSA-N 214.309 1.733 0 40 BDAB CCO[C@H](C)C(=O)Nc1nnc2cc(C)ccn12 88254746 YKCWCHUXWKPYRF-SECBINFHSA-N 248.286 1.401 0 40 BDAB C[C@H]1CN(C(=O)C2(N(C)C)CCC2)CCS1 84715150 SVNIZAXXIVWBRQ-JTQLQIEISA-N 242.388 1.435 0 40 BDAB CN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1 197977960 WJJJKEZPTMPJLF-WDEREUQCSA-N 223.247 1.556 0 40 BDAB CC(=O)N1CCN(C)c2cc(F)ccc21 89954539 VYBYYGSDBVWGEZ-UHFFFAOYSA-N 208.236 1.628 0 40 BDAB NCc1ccc2nnc(-c3ccccc3)n2c1 98214133 JZFDKWULOPSUPV-UHFFFAOYSA-N 224.267 1.855 0 40 BDAB CN1COc2cc3c(cc2C1)OCN(C)C3 90505161 FNLAFZPBHVDDMP-UHFFFAOYSA-N 220.272 1.250 0 40 BDAB Clc1ccc2c(c1)[C@H]1CNCCN1CC2 95081950 YMLVBOQJDMYZKG-GFCCVEGCSA-N 222.719 1.842 0 40 BDAB O=C(O)c1cnc(NCc2ccccc2)[nH]c1=O 148482279 YAGYPPBCCPBUGT-UHFFFAOYSA-N 245.238 1.080 0 40 BDAB COC(=O)c1nn(Cc2ccccc2)cc1N 96675763 ATWPSXSGZQTANJ-UHFFFAOYSA-N 231.255 1.300 0 40 BDAB CON(C)C(=O)c1ccc(C(F)(F)F)cn1 95643277 HZMJPDSAXKDWFW-UHFFFAOYSA-N 234.177 1.734 0 40 BDAB CCS[C@@H]1CCC[C@H]1NC(=O)CCOC 96450688 CPJJWIAZUZMHNM-NXEZZACHSA-N 231.361 1.813 0 40 BDAB CO[C@@H]1CSC2(C1)CN(Cc1ccoc1)C2 247828259 GKRXTOMODUSUSB-NSHDSACASA-N 239.340 1.986 0 40 BDAB COCC[C@H]1CN(C2CCC2)Cc2ccnn21 247843015 LLFQKDHPTJLROL-ZDUSSCGKSA-N 235.331 1.829 0 40 BDAB COC(=O)C[C@H]1CCCC2(C1)OCCO2 90512957 VTEWEDJARYOWIX-SECBINFHSA-N 214.261 1.483 0 40 BDAB CN(C[C@H]1CC(C)(C)CO1)c1ccn(C)n1 878450527 VWXFLRCBGREJMU-SNVBAGLBSA-N 223.320 1.671 0 40 BDAB O=C(Cc1ccc(O)cc1)N1CCCCO1 189541372 KMNWYAOEZFQMFT-UHFFFAOYSA-N 221.256 1.489 0 40 BDAB CC(=O)N1CC[C@@H](Nc2ccccc2)C1 89930467 CIOSNBXJYDRLBX-GFCCVEGCSA-N 204.273 1.719 0 40 BDAB Cc1nc(C(=O)NC[C@@H]2CCCO2)ccc1F 1889070483 CVMSRZLUWXACOS-VIFPVBQESA-N 238.262 1.438 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@]2(C[C@@H]2CN)C1 211084249 HISLSWCCTVAXLZ-MFKMUULPSA-N 240.347 1.982 0 40 BDAB CC(C)CNC(=O)C(=O)NCCc1ccccc1 5380510 MEMPTEBIQOVPTE-UHFFFAOYSA-N 248.326 1.118 0 40 BDAB CCOc1ccccc1N1CCN(C(C)=O)CC1 5928584 RBWALEGQMNRBQF-UHFFFAOYSA-N 248.326 1.754 0 40 BDAB CN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 12973854 DBILQXKHJKWNLN-LBPRGKRZSA-N 246.310 1.123 0 40 BDAB C[C@@H]1CC(C)(C)N[C@@H]([C@@H]2CCC=CO2)N1 19325706 HDKKTOGRZBBVBD-VWYCJHECSA-N 210.321 1.755 0 40 BDAB COc1cccc([C@H](CN)N(C)C)c1OC 19796353 ZUYLYQJNEQUPMI-JTQLQIEISA-N 224.304 1.265 0 40 BDAB O=C(OCC(F)(F)C(F)F)n1ccnc1 169804804 RBMPTPDYNHRXDS-UHFFFAOYSA-N 226.129 1.768 0 40 BDAB CC(=O)NCc1ccc(C(=O)N2CCC2)cc1 12976304 QAAIAUWLBHXWQU-UHFFFAOYSA-N 232.283 1.169 0 40 BDAB CON(C)C(=O)c1cccc2[nH]cnc12 89195188 UTQIITMABHASPW-UHFFFAOYSA-N 205.217 1.196 0 40 BDAB CNC(=N)NCCCOc1ccccc1 52091930 XZAAHSVLZLEBFH-UHFFFAOYSA-N 207.277 1.199 0 40 BDAB CC(C)(C)OC(=O)NCN1CCCCC1 40457301 WPXPHCXLMWXYDX-UHFFFAOYSA-N 214.309 1.955 0 40 BDAB COCC(=O)NCCO[C@@H]1CCCC[C@@H]1C 40534971 MPKDAQHCKVJDAO-WDEREUQCSA-N 229.320 1.344 0 40 BDAB O=C(Cn1cccn1)NCc1ccccc1Cl 32492756 WTQOOQAFLRYRSI-UHFFFAOYSA-N 249.701 1.853 0 40 BDAB COc1cc([C@H](C)N)ccc1OCC(=O)O 32627489 JRXRMZMQYPBWRN-ZETCQYMHSA-N 225.244 1.178 0 40 BDAB in-vitro Cc1nc(C)n(Cc2cccc(N)c2)n1 41062647 PDBSHCMJJQCTIS-UHFFFAOYSA-N 202.261 1.525 0 40 BDAB in-vitro Cc1ccc(N2C(=O)c3nccnc3C2=O)cc1 68932 GABJIBFHKSQAJT-UHFFFAOYSA-N 239.234 1.586 0 40 BDAB CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1 68513 XMLHQGBTKIZHSK-UHFFFAOYSA-N 249.322 1.429 0 40 BDAB COC(=O)[C@H](C(C)=O)C(=O)c1ccc(C)cc1 126579 ROWRTHTUTYQZNK-LLVKDONJSA-N 234.251 1.556 0 40 BDAB O=C(NC1CC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O 1002697 PERJKJHKEBXEKD-MBLNEYKQSA-N 223.272 1.012 0 40 BDAB CN1CCC(C(=O)O)(c2cccs2)CC1 1577513 QNWAJWKCRFWJDQ-UHFFFAOYSA-N 225.313 1.796 0 40 BDAB O=C1OCC[C@H]2CN(Cc3ccccc3)C[C@H]12 2547042 XLCRTPSFIQQHEF-STQMWFEESA-N 231.295 1.682 0 40 BDAB COC[C@@H](C)N[C@H]1CCCC[C@@H]1OC 4011301 YATGIAFCGMOEFX-VWYCJHECSA-N 201.310 1.569 0 40 BDAB COC(=O)c1[nH]c2ccccc2c1NC(C)=O 4113389 MTGMEZDHXHVDLP-UHFFFAOYSA-N 232.239 1.913 0 40 BDAB CCOC(=O)[C@H](C)[C@H](O)C(F)(F)F 4255796 MFRIOKNLYRUYHP-UHNVWZDZSA-N 200.156 1.109 0 40 BDAB CCCNC(=O)C(=O)N[C@H]1CCCC[C@H]1C 6879533 AHWFYNAEZSQTQM-ZJUUUORDSA-N 226.320 1.208 0 40 BDAB CN(CC(N)=S)C(=O)OC(C)(C)C 53293927 KYZYVGBBYFHROZ-UHFFFAOYSA-N 204.295 1.139 0 40 BDAB in-vitro COc1cccc(CCNCc2ccnn2C)c1 12398277 BPILZOWSNJKECS-UHFFFAOYSA-N 245.326 1.761 0 40 BDAB CCc1cccc(Nc2ccc3nnnn3n2)c1 8721426 JQHFMQFIGROKLA-UHFFFAOYSA-N 240.270 1.825 0 40 BDAB CC(C)(C(N)=O)N1CCN(c2ccccc2)CC1 52521459 QGRJJODYSPYISQ-UHFFFAOYSA-N 247.342 1.073 0 40 BDAB Cc1nc(CN2CCC[C@@H]2CO)cs1 50113573 XECVMWMUENXEDY-SNVBAGLBSA-N 212.318 1.408 0 40 BDAB CCCCNC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 103852408 WLEGEGSGFTYHMK-XXFSISAASA-N 237.299 1.100 0 40 BDAB CCNC(=O)Nc1ncc2c(n1)CCCC2=O 9287367 MTPMUQDWDVOVHT-UHFFFAOYSA-N 234.259 1.137 0 40 BDAB O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](O)C1 61704543 QZZWQKDOKTTXNQ-LLVKDONJSA-N 239.702 1.476 0 40 BDAB Cc1nc2sccn2c1C(=O)NC(C)C 1398142 RNNLFSLABQTYKW-UHFFFAOYSA-N 223.301 1.842 0 40 BDAB CC1(C)CO[C@@]2(O1)C(=O)Nc1ccccc12 59256734 AOLGIHVPPGDELI-LBPRGKRZSA-N 219.240 1.617 0 40 BDAB CNc1ccc(C(=O)N2CCCC2)cc1N 21925333 GKMVKGMVLYWYMZ-UHFFFAOYSA-N 219.288 1.547 0 40 BDAB NC(=O)CSc1cnc2ccccc2n1 27543670 YOPFYUCLORVRCE-UHFFFAOYSA-N 219.269 1.207 0 40 BDAB COc1ccc(C)cc1C(=O)N1CCO[C@H](C)C1 58210577 LKLVTXMZSSKFDI-LLVKDONJSA-N 249.310 1.865 0 40 BDAB CCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1 58323344 CCNLPIKHTZFSNW-UHFFFAOYSA-N 240.347 1.503 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccncc1)[C@@H]1CCCO1 27900328 KNJKTYFOBDLMHI-FVKZJRLBSA-N 246.310 1.779 0 40 BDAB CC[C@H](C)C(=O)N(CC)C[C@@H]1CCOC1 48432389 MCVCXLIWJPPQGH-QWRGUYRKSA-N 213.321 1.918 0 40 BDAB Cc1nn(CC(F)(F)C(F)F)cc1N 20348921 QMUFRCKPYHJSQE-UHFFFAOYSA-N 211.162 1.674 0 40 BDAB Cc1ccccc1Nc1nc(=O)[nH]nc1C 3947158 LUROHZJTNPQXGA-UHFFFAOYSA-N 216.244 1.525 0 40 BDAB CC(C)(c1ccccc1)c1nnc(N)o1 19266407 ISEONSGTBRHUOO-UHFFFAOYSA-N 203.245 1.978 0 40 BDAB in-vitro O=C(Cn1ccccc1=O)NCc1cccs1 26395989 HOFIQUXYRYZTOH-UHFFFAOYSA-N 248.307 1.226 0 40 BDAB CO[C@H]1c2ccccc2C(=O)N1CCN(C)C 9679553 RLYMPIRTLWFXPA-ZDUSSCGKSA-N 234.299 1.349 0 40 BDAB COC(=O)c1cc(-c2sc(C)nc2C)n[nH]1 67172504 HBRSOKDIRIEUAN-UHFFFAOYSA-N 237.284 1.937 0 40 BDAB C[C@H](Cc1ccc(F)cc1)NC(=O)C1CNC1 19685952 ZTAXFFFEBCOFFU-SECBINFHSA-N 236.290 1.092 0 40 BDAB COc1ccc([C@@H](C)C(=O)O)cc1OC 19726369 KWOMNGWHOBWKBP-SSDOTTSWSA-N 210.229 1.892 0 40 BDAB in-vitro Cc1cc(F)ccc1CNC1CCNCC1 67802654 VZIXMRMBPAMISN-UHFFFAOYSA-N 222.307 1.976 0 40 BDAB CCSCCN(CC)CC(=O)NC(C)(C)C 71913961 XFNKIEQDGLVORI-UHFFFAOYSA-N 246.420 1.976 0 40 BDAB C[C@@H](CO)Nc1cncc(Br)c1 91013492 BYIIKDFSQFLDBB-LURJTMIESA-N 231.093 1.637 0 40 BDAB O=C(c1ccn[nH]1)N1CCC[C@@H](n2cccn2)C1 69588230 CUDYFKCHMFBWAM-SNVBAGLBSA-N 245.286 1.084 0 40 BDAB CCOCCSc1nnnn1C1CC1 96979079 PKIFVFCVRWSPHQ-UHFFFAOYSA-N 214.294 1.137 0 40 BDAB Cc1cccc(O[C@H]2CCN(C)C2=O)c1F 97054542 ZGHOVIJLBUUPON-JTQLQIEISA-N 223.247 1.744 0 40 BDAB CC(C)CNC(=O)[C@@H](C)NC(=O)C1CCC1 84544292 FLFFGLNGLIYRBW-SECBINFHSA-N 226.320 1.063 0 40 BDAB CCC[C@@H](NC(=O)c1occc1C)c1nnn[nH]1 95287748 LPHKDAHVPRUSKU-MRVPVSSYSA-N 249.274 1.372 0 40 BDAB CCC(C)(C)NC(=O)[C@H](C)Sc1cnn[nH]1 95411489 CZXIQLOOUUKAAH-ZETCQYMHSA-N 242.348 1.590 0 40 BDAB Cc1ccc(CNCC[S@@](C)=O)s1 89656594 JZBCZQBWBLLAFU-ZDUSSCGKSA-N 217.359 1.525 0 40 BDAB CC1CCN(C(=O)C[C@@H]2CCCCN2)CC1 20597435 YLINLOYPXHSUJG-LBPRGKRZSA-N 224.348 1.777 0 40 BDAB Fc1ccc(-c2noc([C@H]3CCNC3)n2)cc1 62119651 JBVCXJIUYHCGHH-VIFPVBQESA-N 233.246 1.953 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1cccnc1)C1CC1 37801723 UISYQGJVYMPEPS-ZDUSSCGKSA-N 247.342 1.556 0 40 BDAB C[C@H]1CS(=O)(=O)c2ccccc2[C@@H]1N 35755631 NKQDYSFBXSCBFA-OIBJUYFYSA-N 211.286 1.110 0 40 BDAB Sc1nnc2ccc(-c3ccco3)nn12 61966054 XIFFBLWMWCBHID-UHFFFAOYSA-N 218.241 1.673 0 40 BDAB CCCC[C@@H](CC)[C@@H](O)P(=O)(O)O 31350037 GLYRBOZDGLTONH-SFYZADRCSA-N 210.210 1.699 0 40 BDAB Cc1ccc(C2=NO[C@H](C(=O)O)C2)s1 36906779 AOEZIJNOSBHJEJ-ZETCQYMHSA-N 211.242 1.634 0 40 BDAB COc1cccc([C@H]2NCC[C@H]2C(=O)O)c1 75421845 BEQFGVOUHJNOCT-GHMZBOCLSA-N 221.256 1.430 0 40 BDAB Cc1nn(C)c(C)c1CCC(=O)NC1CC1 39460512 UMRHWZPMMXJJKQ-UHFFFAOYSA-N 221.304 1.248 0 40 BDAB CCOCCOC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 38339283 NNCLXDFOVCATLM-VWYCJHECSA-N 210.273 1.778 0 40 BDAB SC1=NNC(/C=C/c2ccccc2)=NN1 49474188 RPTROYLZASTQDI-VOTSOKGWSA-N 218.285 1.407 0 40 BDAB CCOC(=O)c1cnc2cc(OCC)nn2c1C 225724832 MAFGJLQOLXAFKG-UHFFFAOYSA-N 249.270 1.613 0 40 BDAB CNCc1ccc(OC(F)F)c(N)c1 85397021 YDXDWRURNGPOCH-UHFFFAOYSA-N 202.204 1.590 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)C[C@@H]1CCCCN1 40448425 SBGGYLSKSFJIQO-UWVGGRQHSA-N 228.336 1.188 0 40 BDAB C[Si](C)(C)CCCn1ccc(=O)[nH]c1=O 195759184 NFGARRBLSVYMEQ-UHFFFAOYSA-N 226.352 1.265 0 40 BDAB c1ccn(-c2cnn(C[C@@H]3CCOC3)c2)c1 81080924 UWHZPQYGJNLXHU-NSHDSACASA-N 217.272 1.710 0 40 BDAB CCNC(=O)c1ccc2nc(Cl)n(C)c2c1 225986534 RZZJDIXKJICRMA-UHFFFAOYSA-N 237.690 1.976 0 40 BDAB CS[C@H](C)C[C@@H]1N[C@@H](C(=O)O)CS1 226718607 PUXMAVZQHKAIDA-FSDSQADBSA-N 221.347 1.244 0 40 BDAB CC(C)C[C@@H](CO)NC(=O)N[C@@H]1CC=CCC1 195541809 DEQUFGFYXRJMCT-NEPJUHHUSA-N 240.347 1.801 0 40 BDAB CCCC1(CCC)NC(=S)N(C)N1 225350643 PBXIMBMNEUQUOE-UHFFFAOYSA-N 201.339 1.607 0 40 BDAB COc1ccc2c(c1)nc1n2CCN(C)C1 226251790 IMLYFJTZKHFGNK-UHFFFAOYSA-N 217.272 1.490 0 40 BDAB COc1ccc(CCCN2CC[C@H](N)C2)cc1 96523485 LOPALQJPUHTKSZ-ZDUSSCGKSA-N 234.343 1.661 0 40 BDAB O=S(=O)(C[C@H]1CCCCN1)C1CCCCC1 95908566 MJVPZCMQCZEBAA-LLVKDONJSA-N 245.388 1.876 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1CO)C1=CCCC1 95443395 KPDCJACZHZCKHD-RYUDHWBXSA-N 223.316 1.764 0 40 BDAB c1cnc(N2CC[C@]3(CCN3CC3CC3)C2)nc1 96228662 KGOIUMKRRVLMFK-AWEZNQCLSA-N 244.342 1.541 0 40 BDAB O=C1[C@@H](C2CCOCC2)N=C(O)N1C1CCC1 330247663 FTMMJUJPNQSVQJ-SNVBAGLBSA-N 238.287 1.090 0 40 BDAB CNCCCNCc1cccc(C)c1OC 95094943 VJJLNGKRPJDLMY-UHFFFAOYSA-N 222.332 1.703 0 40 BDAB OCCCC(CCCO)C(F)(F)F 96509632 GFJKDSHAJPDVAM-UHFFFAOYSA-N 200.200 1.710 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1cccc(N)c1 96519404 REBVJAWEBBTGIX-KWQFWETISA-N 243.328 1.125 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](O)C1 96125862 XTVWTTVLXSZYBZ-RKDXNWHRSA-N 215.293 1.672 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(O)C[C@H]2C1 91690666 DIDQRACXWWEPDZ-ULKQDVFKSA-N 227.304 1.624 0 40 BDAB CCOC(=O)[C@@]12CC[C@@](C)([C@H](O)[C@H]1O)C2(C)C 242543357 JXVPXLUKVOOAKQ-MNUQUWEESA-N 242.315 1.098 0 40 BDAB C[C@@H]1CN(c2ncc(F)cn2)C[C@@H](C)O1 253472324 LJOAJJLCCZJFRA-HTQZYQBOSA-N 211.240 1.229 0 40 BDAB O=C(Nc1cccnc1)c1cnccn1 5933530 KPSDPFLPBDTMPM-UHFFFAOYSA-N 200.201 1.124 0 40 BDAB C[C@@H]1[C@@H](CCN)CN1C(=O)OC(C)(C)C 575447760 SZBDDZNBOAMQKF-BDAKNGLRSA-N 214.309 1.591 0 40 BDAB COc1cc(OC2CCOCC2)ncc1N 575432104 FVBKVYMHQVWOSZ-UHFFFAOYSA-N 224.260 1.230 0 40 BDAB CC[C@H](C)N(C)C(=O)Nc1nncs1 47320931 SQVJSCCDSXXOFH-LURJTMIESA-N 214.294 1.800 0 40 BDAB Cc1nn(C)c2c(Br)n[nH]c12 45921353 SSPCRKRUTKEDCK-UHFFFAOYSA-N 215.054 1.367 0 40 BDAB in-vitro CCN1CCC[C@H]1CNC(=O)c1ccc(C)o1 48324692 BYXKRBNAYFPMBX-NSHDSACASA-N 236.315 1.802 0 40 BDAB Clc1cccnc1OC1CCNCC1 51865476 WUYWQIOJZVVCMN-UHFFFAOYSA-N 212.680 1.866 0 40 BDAB COC(=O)[C@H](N)[C@H](C)c1c[nH]c2ccccc12 82299020 MODKVBLBJQCEKA-PRHODGIISA-N 232.283 1.772 0 40 BDAB O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@H]12 48395 FQEQMASDZFXSJI-RWMBFGLXSA-N 244.338 1.820 0 40 BDAB biogenic,in-vitro CCC(CC)(CO)CNc1ncccn1 95973494 DOQHOPBORJGURW-UHFFFAOYSA-N 209.293 1.687 0 40 BDAB C[C@H]1CN(C(=O)NC2CCCC2)C[C@H](C)O1 13328218 LEBOJWYBUNPZAI-UWVGGRQHSA-N 226.320 1.748 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)CSCCO 8222096 IKEYATDRZLXRDW-NXEZZACHSA-N 231.361 1.407 0 40 BDAB c1nc2c(c(N3CCSCC3)n1)CCC2 334195678 KSXJQRQTCDPBBX-UHFFFAOYSA-N 221.329 1.519 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CN[C@]2(C)C1 261508391 RXGWRXYPDLNXMB-BXKDBHETSA-N 226.320 1.605 0 40 BDAB Cc1c(Cl)nnc(N=CN(C)C)c1C 382321383 WKUYOZUIYBNZED-UHFFFAOYSA-N 212.684 1.968 0 40 BDAB COc1ccc(OC[C@@H]2CNCCO2)cc1 11587415 CPIIBXDVKCDHMA-LBPRGKRZSA-N 223.272 1.062 0 40 BDAB COc1ccccc1-c1c[nH]c(=O)cn1 12357184 CNLNCZGCAPCOQO-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB CCc1cc([C@H]2CCCN2CC(=O)O)on1 12397335 YVLRGVLGWIHBNY-SECBINFHSA-N 224.260 1.459 0 40 BDAB Cn1nccc1CN1CCC(CC(=O)O)CC1 12398822 UTTBWJHPMYLNGL-UHFFFAOYSA-N 237.303 1.107 0 40 BDAB Cc1cccc(-c2noc(CCN)n2)c1 15417106 DDKXTJMJZDFGFU-UHFFFAOYSA-N 203.245 1.546 0 40 BDAB COC(=O)/C=C/c1nc2ccccc2oc1=O 16189572 AIJDVRKSGGOYIJ-VOTSOKGWSA-N 231.207 1.374 0 40 BDAB O=C1CC[C@]2(c3ccc(Cl)cc3)NCCN12 19947182 VLZCBQMHBHVZGD-LBPRGKRZSA-N 236.702 1.718 0 40 BDAB CC(=O)Oc1cccc2c1CCN2C(C)=O 167275898 CPULLNQDCBANQP-UHFFFAOYSA-N 219.240 1.521 0 40 BDAB c1cc([C@H]2CCN(Cc3nccs3)C2)[nH]n1 205687985 DVHUBDCVGOMIJT-VIFPVBQESA-N 234.328 1.856 0 40 BDAB O=C(O)c1c(O)cc(F)cc1Br 258818618 CGEADNFGAIWKGT-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB O=C(O)[C@H](O)C(F)(F)c1ccccc1 4334626 JCELIJYTLDZTOR-ZETCQYMHSA-N 202.156 1.224 0 40 BDAB Nc1cc(Nc2ccc(F)cc2)nc(N)n1 15884413 UBVJGTGPRSLABI-UHFFFAOYSA-N 219.223 1.524 0 40 BDAB COCCN1CCN(Cc2cccc(C)n2)CC1 72397780 HTQJEPUFHMTSSF-UHFFFAOYSA-N 249.358 1.154 0 40 BDAB CC(=O)N1CCC[C@]2(CCCC(=O)N2C)C1 2055814188 HPHALSAHBWIHIG-GFCCVEGCSA-N 224.304 1.010 0 40 BDAB CCc1cc(C(=O)NCCOC)sc1C 40160746 CWXSWTAQYKIXGM-UHFFFAOYSA-N 227.329 1.995 0 40 BDAB FC(F)(F)c1ccc(N2CCOCC2)nn1 40448196 VIPHEDLEIVEIQE-UHFFFAOYSA-N 233.193 1.332 0 40 BDAB Cc1noc(C)c1CCC(=O)NCc1cc[nH]n1 40436742 CQCWLWBCBUIFJI-UHFFFAOYSA-N 248.286 1.264 0 40 BDAB NC[C@@H]1CCN(C(=O)c2ccc3c(c2)CCO3)C1 50892443 SAEJTUCVNHSXEE-JTQLQIEISA-N 246.310 1.042 0 40 BDAB Cc1cccc(CN(CC(N)=O)C2CC2)c1 52047041 LREDTIUWOSPUGX-UHFFFAOYSA-N 218.300 1.445 0 40 BDAB S=C(NCc1cccs1)NC1CC1 89106 IGXLXPKSPCGRJU-UHFFFAOYSA-N 212.343 1.875 0 40 BDAB O=C(Cc1ccccc1)NC1=NCCS1 66713 KGFKAKZVVFAGSR-UHFFFAOYSA-N 220.297 1.448 0 40 BDAB CC(C)CNC(=O)Cn1nnc2ccccc21 1291287 VBODVKSKISOGGM-UHFFFAOYSA-N 232.287 1.204 0 40 BDAB CNC(=O)c1ccccc1CC1(O)CCCC1 1632653 LQFMMAUQCMHTOV-UHFFFAOYSA-N 233.311 1.894 0 40 BDAB CC[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccco1 22618580 ZPXVWMBCOWXXRL-DTWKUNHWSA-N 238.287 1.313 0 40 BDAB CCOCCNC(=O)CC[C@H]1CCCO1 53961988 QBPXZUBWMPXMBT-SNVBAGLBSA-N 215.293 1.098 0 40 BDAB Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1C 12407087 PPHSZPFRTTXAHG-UITAMQMPSA-N 236.296 1.966 0 40 BDAB COc1ccc(NCC(=O)O)c(OC)c1 8702695 GHNOXWBKEQOSQC-UHFFFAOYSA-N 211.217 1.200 0 40 BDAB CNC[C@@H](O)COc1ccc2ccccc2c1 873740 HLHFHHPIYHTRLK-CYBMUJFWSA-N 231.295 1.799 0 40 BDAB CC(C)(CN)N1CCc2ccccc2C1 23094243 RUZNMAAWLDJWOC-UHFFFAOYSA-N 204.317 1.782 0 40 BDAB in-vitro Cc1cc(C)cc(-n2ncc(C=O)n2)c1 51174627 KGOSQAAAKSDTFV-UHFFFAOYSA-N 201.229 1.697 0 40 BDAB in-vitro O=C(O)C[C@@H]1CCN(Cc2ccncc2)C1 42784376 ZNUSRVOBMHSRNZ-NSHDSACASA-N 220.272 1.378 0 40 BDAB CCc1c(C)nn(C(=O)c2ccncc2)c1O 9926859 NHQCFMZADRHILK-UHFFFAOYSA-N 231.255 1.543 0 40 BDAB Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)O 57341404 RUELKNITWFAFGV-UHFFFAOYSA-N 233.267 1.704 0 40 BDAB OC1CN(c2ccc(C(F)(F)F)cn2)C1 57218696 VPLBLBXSZFGMBR-UHFFFAOYSA-N 218.178 1.281 0 40 BDAB in-vitro COCc1cc(Cl)nc([C@@H]2CCOC2)n1 51700415 SOOLVCVSFAMWGA-SSDOTTSWSA-N 228.679 1.780 0 40 BDAB CN(C)C(=O)CCc1nc(-c2ccco2)no1 58402072 YQSGJMCBIPLMOI-UHFFFAOYSA-N 235.243 1.350 0 40 BDAB CC(C)OCCCNC(=O)c1ccoc1 36392920 JNFGXTKZQACUNZ-UHFFFAOYSA-N 211.261 1.825 0 40 BDAB O=C1CN(C(=O)[C@@H]2CCOC2)c2ccccc2N1 59415754 ZUGCJKLUTLJPND-SECBINFHSA-N 246.266 1.008 0 40 BDAB C[C@H]1OC2(O[C@@H]1C)C(=O)Nc1ccccc12 4105295 JBQMMJYYRVMIPP-HTQZYQBOSA-N 219.240 1.615 0 40 BDAB O=C(NCc1nc(-c2ccccc2)no1)C1CC1 13624689 NKQUPKIIYARJLF-UHFFFAOYSA-N 243.266 1.763 0 40 BDAB CCOc1ccc([C@@H]2C[C@]2(N)C(=O)O)cc1 62712812 XFUKDZTXONCYEP-CMPLNLGQSA-N 221.256 1.355 0 40 BDAB O=C(O)/C=C/c1cn(Cc2ccccc2)nn1 4218444 JDPGYHKBJBNOBV-VOTSOKGWSA-N 229.239 1.424 0 40 BDAB CN(C)c1cc(C(=O)O)nc2ccccc12 71025495 KPHFFKJCJLJIPB-UHFFFAOYSA-N 216.240 1.999 0 40 BDAB in-vitro CCOC(=O)N[C@H](CN)c1ccccc1 19421126 IRZUKXUUMGDAEZ-SNVBAGLBSA-N 208.261 1.433 0 40 BDAB C[C@@H](NC(=O)Nc1cn[nH]c1)[C@@H]1CCCO1 65417664 KYYMSFFGBGLZTI-APPZFPTMSA-N 224.264 1.099 0 40 BDAB CCNC(=S)NCc1ccc(CO)c(F)c1 66009586 SAZOBLCKQFEMAW-UHFFFAOYSA-N 242.319 1.302 0 40 BDAB COc1ccc(-n2cccc2CN)cc1 23993755 BOKTYYRGUZFMEH-UHFFFAOYSA-N 202.257 1.945 0 40 BDAB C[C@@H](Cn1cncn1)NCc1ccco1 67504955 GTPUJKAHEHMKIH-VIFPVBQESA-N 206.249 1.049 0 40 BDAB COc1ccccc1C(=O)N1CCC[C@H](CO)C1 19780965 QXQQYKPUJFWYGI-NSHDSACASA-N 249.310 1.540 0 40 BDAB CN(C)CCCn1c(CCN)nc2ccccc21 19734136 FOXUNQAUYNIDHM-UHFFFAOYSA-N 246.358 1.489 0 40 BDAB COc1ccc(OC)c(C(=O)NC2CC2)c1 7525227 KLVXITWKRFASTM-UHFFFAOYSA-N 221.256 1.596 0 40 BDAB O=C(O)CN[C@H](c1ccccc1)C(F)(F)F 68590265 BSYFZKSBWDMHSB-SECBINFHSA-N 233.189 1.964 0 40 BDAB in-vitro Cc1nsc(N[C@H]2CCCC[C@@H]2O)n1 83648539 WAMJLXZXJTUDPS-YUMQZZPRSA-N 213.306 1.562 0 40 BDAB CCC(=O)NCCc1cn2c(n1)CCCC2 69520228 UPOVKQMCRVOUAB-UHFFFAOYSA-N 221.304 1.288 0 40 BDAB CC[C@@H]1CN(CC=C(C)C)CCN1C[C@@H](C)O 72279718 JCBPPCUWIIQAGL-ZIAGYGMSSA-N 240.391 1.730 0 40 BDAB C/C=C/CS(=O)(=O)N(C)CC1(O)CCCC1 95448576 LUOSUDMNIIIGTC-ONEGZZNKSA-N 247.360 1.129 0 40 BDAB CC(C)[C@H]1OCC[C@H]1CNC(=O)c1cc[nH]n1 75104249 HQYQOUJLNZNCFP-GXSJLCMTSA-N 237.303 1.201 0 40 BDAB COc1ccnc(NC(=O)[C@@H]2CCOC2)c1 89987161 GGXISVGVSUYXMQ-MRVPVSSYSA-N 222.244 1.065 0 40 BDAB Fc1ccc(CNn2cn[nH]c2=S)cc1 17744326 SSGLXILAXJCVII-UHFFFAOYSA-N 224.264 1.823 0 40 BDAB CN(CC(=O)O)[C@@H]1CCN(Cc2ccccc2)C1 79393345 PDAXLJYCSSGKNG-CYBMUJFWSA-N 248.326 1.277 0 40 BDAB Nc1cc(F)c(O)c(Br)c1 214683691 MBBNTXTVTXPUDR-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB COc1ccc(CCN[C@H]2CCC[C@@H]2N)cc1 218873219 DBCVSLJONOHOAC-KBPBESRZSA-N 234.343 1.707 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(Cl)s1 212449605 PURARSDHSLTWJZ-NKWVEPMBSA-N 245.731 1.878 0 40 BDAB CN1CCC[C@@H](Cc2ccc(C(=O)O)nn2)C1 72344036 OHWWUOXYNRFFIV-VIFPVBQESA-N 235.287 1.059 0 40 BDAB Cc1c(C(F)(F)F)nn(C)c1C(=O)O 217740033 JEBSGQXQBFCDPF-UHFFFAOYSA-N 208.139 1.446 0 40 BDAB COC(=O)CCc1nc2ccc(C)cc2oc1=O 66088162 SHIPXZBCWCTHTH-UHFFFAOYSA-N 247.250 1.602 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@H]2N)c1 74184982 CVUZDGAQAXALIR-NWDGAFQWSA-N 206.289 1.052 0 40 BDAB CC(C)n1cc(CN(C)C[C@H](C)O)cn1 187822830 DCDNOAOIBFINJH-JTQLQIEISA-N 211.309 1.277 0 40 BDAB CC(C)CC(=O)NCCS(=O)(=O)C(C)(C)C 79052054 GHFFNWRPFDHMQX-UHFFFAOYSA-N 249.376 1.362 0 40 BDAB C[C@@H]1CN(CC(=O)c2cccs2)CCN1 79438638 FODMAGIWGCNIJD-SECBINFHSA-N 224.329 1.225 0 40 BDAB CC(C)C[C@H](CN)CC(=O)OCCF 521396584 WCRZQVAJPHDJPD-VIFPVBQESA-N 205.273 1.510 0 40 BDAB CC(C)N(CCO)CC1CCN(C)CC1 79406065 PFIAPFXLOARUBZ-UHFFFAOYSA-N 214.353 1.031 0 40 BDAB CN(Cc1ccccc1)C[C@H]1CCN(CCN)C1 79414484 REOHBHQDJUTFKI-OAHLLOKOSA-N 247.386 1.399 0 40 BDAB Cc1nnc(C2CCN(c3cnccn3)CC2)o1 72348481 APDVZGQEXKJCAG-UHFFFAOYSA-N 245.286 1.552 0 40 BDAB CC(C)(C)OC(=O)CCc1cnccc1N 228938505 NCZZSOYQKYCGSD-UHFFFAOYSA-N 222.288 1.938 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C1(OCCO1)C2=O 137323728 NMUBVNAWYDPBHU-GZMMTYOYSA-N 210.273 1.755 0 40 BDAB CCCNC(=O)c1cccc(NC(N)=S)c1 85389727 BMAUZIOPFNMDPU-UHFFFAOYSA-N 237.328 1.482 0 40 BDAB COc1ccc2nc(N(C)N)c(C)cc2c1 199546824 IANNBYULAMUYNI-UHFFFAOYSA-N 217.272 1.862 0 40 BDAB C1CO[C@H](CN2CCN[C@@H]3CCCC[C@@H]32)C1 225711592 JXGJYHMXVRWTCW-XQQFMLRXSA-N 224.348 1.382 0 40 BDAB O=C(O[C@H]1CCCNC1)C(Cl)(Cl)Cl 42768642 AKESZVSTPPLDGO-YFKPBYRVSA-N 246.521 1.652 0 40 BDAB Cc1ccc(OCc2nc(N)cc(=O)[nH]2)cc1 49468784 GMRAJJSASBFLDV-UHFFFAOYSA-N 231.255 1.240 0 40 BDAB O=C(O)c1cccc(OC(F)(F)F)n1 98213922 ZGUDFAFRAROJDA-UHFFFAOYSA-N 207.107 1.678 0 40 BDAB CNC(=O)c1sc(NC2CC2)nc1C 97996507 JGQBZIKSHUQBHR-UHFFFAOYSA-N 211.290 1.385 0 40 BDAB CC(C)(O)CN1CCC[C@H](c2cc[nH]n2)C1 95349666 YIZWGFOEOAERGZ-JTQLQIEISA-N 223.320 1.360 0 40 BDAB OCc1nnc(S)n1Cc1cccc(F)c1 96530446 JEKIRJQORGWXDK-UHFFFAOYSA-N 239.275 1.247 0 40 BDAB Cc1ccncc1N(C)C(=O)[C@@H]1CCCN1 242723039 YBYNYKLTVMBKPO-JTQLQIEISA-N 219.288 1.105 0 40 BDAB Cc1nccc([C@@H]2CCCN2Cc2ncc[nH]2)n1 257321497 WBXVXBDDMUCHIE-LBPRGKRZSA-N 243.314 1.845 0 40 BDAB Cc1c(CNCCN(C)C)cnn1C(C)C 256054172 VEVDEGOLODBZLW-UHFFFAOYSA-N 224.352 1.424 0 40 BDAB Cc1ccccc1CN1CC(=O)N(C2CC2)C1 279104411 JPRVVLKFUDRJBP-UHFFFAOYSA-N 230.311 1.759 0 40 BDAB CC1(C2=NN(C3CCOCC3)C(=O)C2)CC1 634602311 MXEMKAGQKCNDGU-UHFFFAOYSA-N 222.288 1.554 0 40 BDAB O=C(O)c1[nH]nnc1Nc1ccccc1F 96517200 QTYHKFCSHFQRAH-UHFFFAOYSA-N 222.179 1.386 0 40 BDAB Cc1cc(OC[C@H]2CCCN2)nc(C)n1 51865778 XXOJWHFBWUMHSG-SNVBAGLBSA-N 207.277 1.224 0 40 BDAB Cc1c(Cl)nnc(-n2ccnc2)c1C 70821048 NBVLDNKLJCZRQN-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB in-vitro O=C(O)Cc1cc(N2CCCCC2)ncn1 84494565 KJMALXXYSYQNCI-UHFFFAOYSA-N 221.260 1.094 0 40 BDAB CCCc1noc(CN2CCC(OC)CC2)n1 42632589 UIPBRVVGUKMDNX-UHFFFAOYSA-N 239.319 1.633 0 40 BDAB CC(C)(C)NC(=O)N1CCC[C@H]1C(C)(C)O 95467200 IBWROEBTVXMLKB-VIFPVBQESA-N 228.336 1.730 0 40 BDAB O=C(c1cccnc1)N1CCOC2(CCCC2)C1 95422731 RXXHOCZEXDJPOO-UHFFFAOYSA-N 246.310 1.867 0 40 BDAB COC(=O)c1ncnc2cc(OC)c(OC)cc12 1857793440 JDONOUOMOXXLDI-UHFFFAOYSA-N 248.238 1.434 0 40 BDAB Cc1cc(CN2C[C@H]3COC[C@@H]3C2)no1 1776001586 XYZFGOKXPJXOSG-UWVGGRQHSA-N 208.261 1.061 0 40 BDAB Cc1nc(/C=C/C(=O)O)c2cc(C)oc2n1 209153 KTJNHJCYJGAZCC-ONEGZZNKSA-N 218.212 1.937 0 40 BDAB biogenic COC(=O)/C=C/CN1C(=O)c2ccccc2C1=O 367451 LLDZOOUNGYCZSH-QPJJXVBHSA-N 245.234 1.012 0 40 BDAB Fc1cnc(NC2CN(c3ccccn3)C2)nc1 1888843126 IYKKYBWOMFEEQA-UHFFFAOYSA-N 245.261 1.311 0 40 BDAB C[C@@H](O)C1CN(C(=O)OCc2ccccc2)C1 719859442 GAAYWEWPKPZNSX-SNVBAGLBSA-N 235.283 1.636 0 40 BDAB CCS(=O)(=O)N1CCCc2ccc(N)cc21 11847714 WGHRGTCIVZHSGO-UHFFFAOYSA-N 240.328 1.371 0 40 BDAB Cc1cc(COCCCC(=O)O)n(C)n1 12398871 INJLCVUJXAJLRA-UHFFFAOYSA-N 212.249 1.110 0 40 BDAB O[C@@H]1CN2CC[C@@H]1[C@@H](c1ccccc1)C2 13425426 RBDNCVMVYPEQHO-JHJVBQTASA-N 203.285 1.467 0 40 BDAB c1ncc(-c2ccc([C@@H]3CNCCO3)nc2)cn1 19695384 ZPNOIDUCOCIXJN-ZDUSSCGKSA-N 242.282 1.200 0 40 BDAB C[PH]1(c2ccccc2)CCC(O)CC1 150373139 KSNCXOSVSKFKFJ-UHFFFAOYSA-N 210.257 1.846 0 40 BDAB CN1CCC[C@@H]1c1nccnc1-c1ncc[nH]1 205695866 RVGRHJQUHABKHV-SECBINFHSA-N 229.287 1.633 0 40 BDAB COC(=O)CSc1nncn1-c1ccccc1 13881495 KVYHSHZOZONUGK-UHFFFAOYSA-N 249.295 1.532 0 40 BDAB NC[C@@H](N)c1cccc(C(F)(F)F)c1 35677096 PZUVTQYOKUMPDY-MRVPVSSYSA-N 204.195 1.664 0 40 BDAB in-vitro CC[C@H](C(=O)O)[S@](=O)c1ccc(C)cc1 40955451 WHZFEMFXJCAZJS-BMIGLBTASA-N 226.297 1.966 0 40 BDAB COC(=O)c1ccc(P(C)(C)=O)nc1 1887620201 WLQDBCXVBKGRSD-UHFFFAOYSA-N 213.173 1.116 0 40 BDAB O=C(CN1CCC(F)(F)C1)NCc1ccco1 345828637 UXOJOMTXPRQCCL-UHFFFAOYSA-N 244.241 1.237 0 40 BDAB C[C@H]1Cc2cccc3c(O)cc(=O)n1c23 100905208 BGJKGJXHKFCALG-ZETCQYMHSA-N 201.225 1.824 0 40 BDAB C/C(=C/C(=O)Nc1ccccc1)N1CCOCC1 213106 RKWCRGHPMNSTCV-QXMHVHEDSA-N 246.310 1.861 0 40 BDAB O=C1NCCN[C@H]1c1ccccc1C(F)(F)F 51924972 UNNPWQGMNWCJJY-VIFPVBQESA-N 244.216 1.466 0 40 BDAB in-vitro CCCC(=O)NCc1cccnc1N(C)C 32686805 UYMHWGRARLXMTC-UHFFFAOYSA-N 221.304 1.564 0 40 BDAB O=C(NCc1cccs1)C1CCNCC1 11955402 TWKQNGCHWLNHGL-UHFFFAOYSA-N 224.329 1.364 0 40 BDAB in-vitro CN(CCO)C(=S)Nc1cccc(Cl)c1 2646549 QRHJYYHNHZKXNU-UHFFFAOYSA-N 244.747 1.961 0 40 BDAB CN(CCO)C(=O)c1ccc(Cl)cc1 12020560 WHCOOJVPIMIGQW-UHFFFAOYSA-N 213.664 1.404 0 40 BDAB Cc1cc(F)ccc1NC(=O)NCCCO 69453863 YPDFVAWKTPUGTB-UHFFFAOYSA-N 226.251 1.638 0 40 BDAB CC(C)NC(=S)NC(=O)c1ccccc1 405171 SNSGBKJFDFQRNC-UHFFFAOYSA-N 222.313 1.699 0 40 BDAB Cc1cc(=O)n(-c2cc3cccccc-3n2)[nH]1 1620176 OVAFYYYFCUVKGC-UHFFFAOYSA-N 225.251 1.974 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1ccc(C)cc1 1733595 ADQSGWWTCUWLGD-PWSUYJOCSA-N 206.241 1.782 0 40 BDAB COc1ccc(S(=O)(=O)C(C)C)cc1N 2548682 KKXVUYXCVDXUDA-UHFFFAOYSA-N 229.301 1.460 0 40 BDAB O=C(NC1CCC(O)CC1)C1CCCCC1 33028114 YKSBEUYGLAZLFE-UHFFFAOYSA-N 225.332 1.986 0 40 BDAB C[C@H]1CN(CC2CCNCC2)C[C@H](C)O1 21948839 SXCAMRDUPBADFT-QWRGUYRKSA-N 212.337 1.095 0 40 BDAB in-vitro CCOC(=O)Cn1nc(C)c2c1CCCC2=O 551972 QZYUSZRMNZCHHO-UHFFFAOYSA-N 236.271 1.274 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](CN)C1 107259841 WWJQJSHXCBBXRO-JGVFFNPUSA-N 218.272 1.150 0 40 BDAB CCOCCCNCC1CCOCC1 52171926 QSUMATBNLGOSKG-UHFFFAOYSA-N 201.310 1.429 0 40 BDAB COc1nn(C)cc1C(=O)Nc1nccs1 9069989 BXLBUMLOSCHGME-UHFFFAOYSA-N 238.272 1.138 0 40 BDAB NNc1nc(Cl)c(Cl)c(N)c1Cl 24204212 CTWTWTAESWKWLW-UHFFFAOYSA-N 227.482 1.910 0 40 BDAB CCCNS(=O)(=O)Cc1ccc(C)cc1 24613972 WEYBMJVYLNMCPI-UHFFFAOYSA-N 227.329 1.824 0 40 BDAB CN(CCN)[C@H]1CCN(Cc2ccccc2)C1 54417030 WWURKPADSHUWHP-AWEZNQCLSA-N 233.359 1.151 0 40 BDAB c1csc(CN2[C@H]3CC[C@H]2CNC3)n1 101185107 WVVQHGUQTYHCKH-IUCAKERBSA-N 209.318 1.079 0 40 BDAB CCC(=O)N1C(=S)OC[C@@H]1C(C)C 26893072 FIEFJRBGCDTCBC-SSDOTTSWSA-N 201.291 1.565 0 40 BDAB N=C(N)NCCc1c[nH]c2ccccc12 27630115 HQXFFHIYHJNDRS-UHFFFAOYSA-N 202.261 1.193 0 40 BDAB CC/C=C(/C)C(=O)N1CCC[C@@H]([C@H](C)N)C1 69725092 HYDQSJYUQCVBSG-RPGNDLBOSA-N 224.348 1.929 0 40 BDAB Cc1nc2ccccc2n1[C@H]1COC[C@H]1O 304238333 NAUUTOLWKAZEHG-NWDGAFQWSA-N 218.256 1.277 0 40 BDAB CCc1cc(=O)[nH]c(-c2ccccc2)n1 36755176 ZKURTKRSYBCVOM-UHFFFAOYSA-N 200.241 1.999 0 40 BDAB in-vitro NCCc1nnc(Cc2ccccc2)o1 11585789 KGQKPPASFROPOQ-UHFFFAOYSA-N 203.245 1.162 0 40 BDAB Cn1cc(CNCc2ccccc2)cn1 2536037 YKQNHRUCQWZYEX-UHFFFAOYSA-N 201.273 1.710 0 40 BDAB Cn1nnnc1-c1cccc(NCC2CC2)c1 36974012 JTVGYWWHNSNXMY-UHFFFAOYSA-N 229.287 1.699 0 40 BDAB CCCNC(=O)[C@H](C)Sc1nnc(N)s1 12946615 WCFSBWWIKJFALS-YFKPBYRVSA-N 246.361 1.127 0 40 BDAB C[C@H]1[C@H](N)CCCN1C(=O)OC(C)(C)C 82370858 ZGIHBYXILBKXGA-DTWKUNHWSA-N 214.309 1.733 0 40 BDAB in-vitro CCCNC(=O)c1ccc(-c2ccco2)[nH]c1=O 49419950 NIMQTTYBADNSFE-UHFFFAOYSA-N 246.266 1.775 0 40 BDAB CCN(CC)[C@H](CNC(=N)N)Cc1ccccc1 69774994 OYPXGWZRVUSCCH-ZDUSSCGKSA-N 248.374 1.423 0 40 BDAB O=C(Nc1cnn(C2CCNCC2)c1)C1CC1 70443017 KMFHPLDVMFXMQM-UHFFFAOYSA-N 234.303 1.156 0 40 BDAB COCCNC(=S)N[C@@H]1CCCC[C@@H]1C 13822404 DBEVOLKDODSPSD-VHSXEESVSA-N 230.377 1.676 0 40 BDAB COC(=O)[C@H](C)c1c(C)[nH]c(=S)[nH]c1=O 8766734 DESHPZJOAKWKOB-SCSAIBSYSA-N 228.273 1.017 0 40 BDAB CC[C@H](C)[C@H](N)c1nnc(SC)o1 4512870 RGIYMGKWTCDUBW-WDSKDSINSA-N 201.295 1.837 0 40 BDAB C1=C(CCNc2ccc3nnnn3n2)CCCC1 8851434 UVKBURGQCUXDTK-UHFFFAOYSA-N 244.302 1.822 0 40 BDAB O=C(NC(=S)Nc1nccs1)C1CC1 4657136 NLYKSJKIWDIUFC-UHFFFAOYSA-N 227.314 1.366 0 40 BDAB O=C(O)c1cc(=O)[nH]c2ccc(F)cc12 19088402 LJWTUAHUOKMKCZ-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB in-vitro CC(C)(C)SCCNC(=O)[C@@H]1CCOC1 66735301 YGXLCYFGPFIBKR-SECBINFHSA-N 231.361 1.671 0 40 BDAB CC(C)C(=O)NCCNC(=O)OC(C)(C)C 67339799 XLZIHYVTYKBURB-UHFFFAOYSA-N 230.308 1.283 0 40 BDAB CCO[C@H]1C[C@H](NC(=O)NC2CC2)C12CCC2 80568049 WASREXXQPNTLIH-QWRGUYRKSA-N 238.331 1.796 0 40 BDAB CCOc1ccc(Cl)cc1CNCCO 8324519 BPSFNWOCUPDTJM-UHFFFAOYSA-N 229.707 1.821 0 40 BDAB CCCCOC(=O)CNC(=O)C=C(C)C 71883497 PIGWXBZZCBSQTN-UHFFFAOYSA-N 213.277 1.412 0 40 BDAB COC(=O)c1cnc(/C=C/c2cnn(C)c2)s1 71855211 RGKZPIPJGSKDMG-ONEGZZNKSA-N 249.295 1.834 0 40 BDAB O=C(Cc1cccc(F)c1)NC[C@@H]1CCCO1 19934882 LENQFHCQVNRAQD-LBPRGKRZSA-N 237.274 1.663 0 40 BDAB Cc1ccc(F)c(NCc2ncnn2C)c1 83970501 OOWYEXVXNHXJPJ-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB N[C@H](CO)c1cc(F)cc(Br)c1 72198746 IFFYQONBWGTGIG-MRVPVSSYSA-N 234.068 1.580 0 40 BDAB CC(C)(C)OC1CCN(S(C)(=O)=O)CC1 98019314 IDDONBRUEVIRFX-UHFFFAOYSA-N 235.349 1.226 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C2CCOCC2)C1 69311001 MCOUFMSJEJHYRP-LLVKDONJSA-N 241.331 1.441 0 40 BDAB OCC1CCN(c2cnnc(O)c2Cl)CC1 409422404 FKYSEWMDAZUEKR-UHFFFAOYSA-N 243.694 1.044 0 40 BDAB C[C@@H]1CN(C(=O)[C@H]2CC=CCC2)C[C@@H](C)O1 32843936 CNZISIKTLHAHBJ-UTUOFQBUSA-N 223.316 1.979 0 40 BDAB O=C(O)c1cc(=O)[nH]n1-c1ccc(Cl)cc1 214269971 BVFOWKBIWGYMMI-UHFFFAOYSA-N 238.630 1.517 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)C1=CCCCO1 73923069 OTQKJWGBOPGXNJ-NXEZZACHSA-N 225.288 1.317 0 40 BDAB Cn1nc(N)cc1C(=O)NC1CCCCC1 72338242 KEYMYAMMDRNXJY-UHFFFAOYSA-N 222.292 1.065 0 40 BDAB O=C(C1CCC1)N1CC[C@H](c2cc[nH]n2)C1 72187531 ZTRWJMOBUWFHEV-JTQLQIEISA-N 219.288 1.526 0 40 BDAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CN 37497109 XDICKIMLZKPPHP-MRVPVSSYSA-N 210.252 1.304 0 40 BDAB Brc1cccc(N[C@@H]2CCNC2)n1 72203690 SQSAORFSFWGGQT-SSDOTTSWSA-N 242.120 1.618 0 40 BDAB CCCCCCC(=O)N1CCNC[C@H]1C 71978928 VRJPHHQKVHZCRV-LLVKDONJSA-N 212.337 1.777 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)/C=C\c1ccco1 33247085 JQPXLPVJRYDONF-OMMCCPJFSA-N 235.239 1.368 0 40 BDAB O=C1C[C@H](c2cncc(Br)c2)CN1 217518762 UKBOFVYRGSYSTD-ZETCQYMHSA-N 241.088 1.448 0 40 BDAB Cc1nc2c(Nc3cc(C)n(C)n3)ncnc2[nH]1 46087783 MYPQUYQMOOYXAR-UHFFFAOYSA-N 243.274 1.447 0 40 BDAB COc1cc(Br)c(C(=O)O)cc1N 40571592 PZSAJYIIGFPFGG-UHFFFAOYSA-N 246.060 1.738 0 40 BDAB CN(C)C(=O)c1ccc(NC(N)=S)cc1 85389736 IPDGTGKGOSHDHI-UHFFFAOYSA-N 223.301 1.044 0 40 BDAB CCCNc1ccc(C(=O)NC)cc1N 133106702 SQMPVNPPDOTJOF-UHFFFAOYSA-N 207.277 1.450 0 40 BDAB COc1cc(CN)ccc1[C@@H]1CCNC(=O)C1 199775553 SWYCEPHDXUVISZ-SNVBAGLBSA-N 234.299 1.148 0 40 BDAB CCOC(=O)Cc1ccc(C(=N)N)cc1 83286021 CJPLJGHESLADST-UHFFFAOYSA-N 206.245 1.076 0 40 BDAB O=C(CN1CCCC[C@@H]1CO)c1cccs1 49136178 SKJHHNJKCLCXKU-SNVBAGLBSA-N 239.340 1.778 0 40 BDAB COCCc1ncc(C(=O)O)c(NC(C)C)n1 49469453 GXLZTNVOJRMANW-UHFFFAOYSA-N 239.275 1.184 0 40 BDAB O=C(O)CN1CCSc2ccccc2C1 89865493 LOBSXELWGHAQBK-UHFFFAOYSA-N 223.297 1.679 0 40 BDAB COC(=O)c1ccc2c(c1)nc(C)c(=O)n2C 95093619 FYUXVCIBMCSKLF-UHFFFAOYSA-N 232.239 1.029 0 40 BDAB COC(C)(C)CNC(=O)NCC1(C2CC2)CC1 96483734 VSHYVNCOJTUOKE-UHFFFAOYSA-N 240.347 1.901 0 40 BDAB CN(c1ccc(F)cn1)S(=O)(=O)C1(C)CC1 335038525 BMDHZIMQCFNDGN-UHFFFAOYSA-N 244.291 1.539 0 40 BDAB Cc1cc(C(=O)N2C[C@@H]3C[C@@H](C)O[C@@H]3C2)no1 96070436 PPNSLQJTWLATFQ-POZPLHJXSA-N 236.271 1.232 0 40 BDAB COC[C@H](C)N1CCCc2c(cnn2C)C1 335247029 VPTGVQZQRPCNCA-JTQLQIEISA-N 223.320 1.203 0 40 BDAB C[C@H]1CC[C@H](COC(=O)c2cscn2)O1 96485703 IVKUDILQJHBHRI-JGVFFNPUSA-N 227.285 1.867 0 40 BDAB O=c1cc(Cl)[nH]c(-c2ccccn2)n1 144246071 MJCFDGRMIZCQQP-UHFFFAOYSA-N 207.620 1.485 0 40 BDAB O=C(O)c1ccnc(C(=O)O)c1Br 98179696 OMABVJASPNOYSD-UHFFFAOYSA-N 246.016 1.241 0 40 BDAB Cn1ncn(-c2cccc(Cl)c2)c1=O 95215866 MSOXYSCUMTVCAO-UHFFFAOYSA-N 209.636 1.224 0 40 BDAB COc1cc(F)c([C@@H](N)CC(=O)O)c(F)c1 90527375 PINFNWZPODQSLG-QMMMGPOBSA-N 231.198 1.448 0 40 BDAB CC(C)CCC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 96054553 HGLOCGRPOJEAHV-QJPTWQEYSA-N 225.332 1.652 0 40 BDAB Cn1nccc1CNCc1ccc(F)s1 256054080 UWMKHGOAWCNXPX-UHFFFAOYSA-N 225.292 1.911 0 40 BDAB COC(=O)c1ncn(CCc2ccccc2F)n1 278230200 SNWUZIQHIYLHAJ-UHFFFAOYSA-N 249.245 1.447 0 40 BDAB Cn1nnc(CN2c3ccccc3CC2(C)C)n1 585123532 HMZGSRJSVOJLLK-UHFFFAOYSA-N 243.314 1.551 0 40 BDAB OCCSc1nnc(N2CCCC2)s1 57519550 RMDCZINYAHJIMD-UHFFFAOYSA-N 231.346 1.223 0 40 BDAB O=C(O)Cc1ncnc2cccc(F)c12 888084655 STIMRGXCABTQIP-UHFFFAOYSA-N 206.176 1.396 0 40 BDAB CCNC(=O)N1CCN(C)CC12CCCC2 85558089 VBABQOBMKKUCCY-UHFFFAOYSA-N 225.336 1.276 0 40 BDAB OCc1ccc(Br)nc1F 91368460 JQIREWOWBXROGC-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@](C)(CN)[C@@H](F)C1 169804890 BLNPSYMDOPAVFG-JOYOIKCWSA-N 246.326 1.930 0 40 BDAB O=C(NCc1ccccc1)C1C[C@@H]2O[C@H]2C1 100013011 DQKUKLSVKDKGQN-RYUDHWBXSA-N 217.268 1.480 0 40 BDAB Cc1cc(CN2C(=O)[C@H]3CCCCN3C2=O)on1 95469634 HEUBHMXEAWUUOM-SNVBAGLBSA-N 249.270 1.300 0 40 BDAB Nc1nn(CCF)cc1C(=O)N1CCCCC1 1548919223 KHQGDBWXFZBEMY-UHFFFAOYSA-N 240.282 1.061 0 40 BDAB C1CC(N2CCN(CC3CC3)CC2)CCO1 156627084 DHNIHNMUBPSTLV-UHFFFAOYSA-N 224.348 1.193 0 40 BDAB Cc1ccc(N2C(=O)CNC2=O)c(C)c1 6281773 AQWUQQADPBIAPN-UHFFFAOYSA-N 204.229 1.360 0 40 BDAB Nc1ccc(NCc2cccnc2)nc1 19961624 YLBUZUODJCFQJA-UHFFFAOYSA-N 200.245 1.671 0 40 BDAB CCOC(=O)COc1cccc(C(=O)O)c1 19507396 MMOFOGZKRRPULJ-UHFFFAOYSA-N 224.212 1.327 0 40 BDAB in-vitro COc1ncccc1C(=O)NCc1ccccn1 36397829 ODRLJJXAJZREGJ-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB Cc1nc([C@@H]2CCCN2C2CCOCC2)no1 72357354 ZKTKSKRAVFRFBX-NSHDSACASA-N 237.303 1.694 0 40 BDAB O=C(O)Cn1cc(-c2ccsc2)nn1 85408638 BYPZMFKCCQAQHG-UHFFFAOYSA-N 209.230 1.091 0 40 BDAB COc1c(F)cc(F)cc1C(=O)COC(C)=O 575358465 YYQSFUQHCPSMDV-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB C[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 32090291 UIDUTTRCQOJTAK-LLVKDONJSA-N 238.306 1.329 0 40 BDAB O=C(NC1CC1)[C@@H]1CC(=O)N(C2CCCC2)C1 219835 APWPWBTXQTVGRV-SECBINFHSA-N 236.315 1.056 0 40 BDAB COC(=O)[C@H](CC(C)C)NC(=O)C1CCCC1 32231266 BWGIUFWQIPSJNR-NSHDSACASA-N 241.331 1.881 0 40 BDAB Cc1c(C(=O)O)sc2nc(C)n(C)c(=O)c12 109640 YQHDBNOFPHRZGM-UHFFFAOYSA-N 238.268 1.310 0 40 BDAB O=Cc1c(Cl)c2ccccc2[nH]c1=O 269820 YOPNXXIYWLPSPA-UHFFFAOYSA-N 207.616 1.994 0 40 BDAB O[C@H](CN1C[C@H]2CC[C@H]1C2)C(F)(F)F 245816170 RQGQBVUYZDIRRJ-BIIVOSGPSA-N 209.211 1.394 0 40 BDAB COC(=O)c1ccccc1NC(N)=S 6228929 ADNZIZRXZWZMRJ-UHFFFAOYSA-N 210.258 1.129 0 40 BDAB CC(C)(C)[C@H](NO)[C@@H](O)N1CCCCC1 1704719 UXUMECWATOLKFW-NXEZZACHSA-N 216.325 1.184 0 40 BDAB O=C(O)C1=C[C@@H]2C=C(Cl)C=C[C@@H]2OC1=O 1705117 WRZTVJCAWPFAED-XNCJUZBTSA-N 226.615 1.232 0 40 BDAB CNC(=O)NC1(c2ccccc2F)CC1 77536235 HLFDUJMYHHNDFR-UHFFFAOYSA-N 208.236 1.744 0 40 BDAB C[C@@H](C(=O)Nc1ncccn1)N1CCCCCC1 78468744 NXGQFWDKONHGAA-NSHDSACASA-N 248.330 1.680 0 40 BDAB CCNC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 41953171 RKHIAQWTPYFEIM-SECBINFHSA-N 236.246 1.388 0 40 BDAB Cc1ccc(NC(=O)CN2CCCC2=O)cc1C 7915183 AOGNCDCNACKSNR-UHFFFAOYSA-N 246.310 1.864 0 40 BDAB CNCc1ccc(OCCCN(C)C)cc1 12370628 LFLFEMOINFHORX-UHFFFAOYSA-N 222.332 1.737 0 40 BDAB in-vitro Nc1nc2c(s1)[C@H](c1cccnc1)CC(=O)N2 12374809 LPTNPHIYDVVECY-ZETCQYMHSA-N 246.295 1.594 0 40 BDAB COCCN(C)CC[C@@H](N)c1ccccc1 42460290 KKNYJWAJPJRWHC-CYBMUJFWSA-N 222.332 1.655 0 40 BDAB in-vitro O=C(c1ccc2[nH]ncc2c1)N1CCC[C@H]1CO 42434071 VJCPWPRBSGHIMK-NSHDSACASA-N 245.282 1.160 0 40 BDAB O=C(O)[C@@H]1CCC(=O)N(c2cccc(F)c2)C1 51603977 QTEXNGJSKPHGAF-MRVPVSSYSA-N 237.230 1.653 0 40 BDAB CCOC(=O)[C@@H](O)Cc1ccc(OC)cc1 22015964 DRMAXCVIVGDCGQ-NSHDSACASA-N 224.256 1.162 0 40 BDAB COc1cccc(OCc2nnc(N)o2)c1 43830218 JWNCNPQTLVUXRG-UHFFFAOYSA-N 221.216 1.239 0 40 BDAB CCOC(=O)[C@H]1CCCN(c2ccc(C)nn2)C1 43830464 GRLBDYGTNKTTAQ-NSHDSACASA-N 249.314 1.565 0 40 BDAB NCC(=O)NCc1ccc(Cl)cc1Cl 57521308 PWRFTEXZYDQTLB-UHFFFAOYSA-N 233.098 1.568 0 40 BDAB CCOC(=O)CCCN1CCC(CO)CC1 58159332 TWCFEWFLZWQLPH-UHFFFAOYSA-N 229.320 1.034 0 40 BDAB COC(=O)c1cc(Br)c(N)cc1O 52507938 DSIRIUPZPQOYRY-UHFFFAOYSA-N 246.060 1.524 0 40 BDAB CCOC(=O)/C=C1\Nc2ccccc2OC1=O 100218165 JXNWQTNYOLHESU-CLFYSBASSA-N 233.223 1.465 0 40 BDAB C/C(=C\C(=O)O)C(=O)Nc1ccccc1F 11025496 WQSSJEABQCDTHV-VOTSOKGWSA-N 223.203 1.795 0 40 BDAB CCOc1ccc([C@@H]2C[C@]2(CN)CO)cc1 62713332 PLJBQSGICFBIDR-STQMWFEESA-N 221.300 1.510 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ncccc2C(N)=O)C1 12900374 JRSDHPHUXZXISQ-AOOOYVTPSA-N 233.315 1.663 0 40 BDAB Cc1cc(N(C)C2CCCC2)n2ncnc2n1 12988369 WZGPRUQPXLIVIR-UHFFFAOYSA-N 231.303 1.812 0 40 BDAB CCCN1C(=O)C(=O)c2cccc(C)c21 3647793 YYCVTBFPMAFAQN-UHFFFAOYSA-N 203.241 1.934 0 40 BDAB O=C(Nc1ccncc1)N(CCO)CC1CC1 49029595 IGJFVWDBDAKOHQ-UHFFFAOYSA-N 235.287 1.318 0 40 BDAB O=C(c1cc2c([nH]c1=O)CCC2)N1CCCCC1 49551322 GCNKBGWNXIRLBA-UHFFFAOYSA-N 246.310 1.490 0 40 BDAB C/C=C/C(=O)NCCc1ccc(OC)c(OC)c1 4106774 PMRCJJLTSIDYBE-SNAWJCMRSA-N 249.310 1.939 0 40 BDAB COC(=O)CNC(=O)CCC1CCCCC1 6421227 SKFXXZKCYGZEQB-UHFFFAOYSA-N 227.304 1.636 0 40 BDAB CCOCCN1CCCC[C@@H]1[C@H](O)CC 71920058 ZHHJFRXPADBSCU-VXGBXAGGSA-N 215.337 1.648 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](CO)C1 72267104 JOKNUZASZUDOEI-BDAKNGLRSA-N 233.283 1.574 0 40 BDAB Cc1nn(C)cc1NCc1cnn(C)c1C 20350931 LJZDDXKZIZMJEQ-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CCc1ccccc1N[C@H](C)C(=O)NC(N)=O 7057605 AHZOOBBSBCMORW-MRVPVSSYSA-N 235.287 1.244 0 40 BDAB Nc1cccc(OCCCN2CCOCC2)c1 19731946 CLOMNCVMQMUQGG-UHFFFAOYSA-N 236.315 1.370 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCNC1 19840617 HOLFKYFPAJFTQK-VHSXEESVSA-N 228.336 1.899 0 40 BDAB in-vitro Cc1ccc(NC(=O)[C@H]2CCCNC2)nc1 19814033 KWGBTPRTFMXLOD-JTQLQIEISA-N 219.288 1.328 0 40 BDAB in-vitro O=C(NCC[C@H]1CCNC1)c1ccsc1 82487090 KEHFBMCSDDWTBZ-SECBINFHSA-N 224.329 1.478 0 40 BDAB Cn1ncc(-c2nnc(N)s2)c1C1CC1 408717876 YYAXJKAMYPGOQN-UHFFFAOYSA-N 221.289 1.398 0 40 BDAB CCn1nc(Br)c(C=O)c1C 408717720 QEWQBRMFXGZYCN-UHFFFAOYSA-N 217.066 1.786 0 40 BDAB CN(C)[C@H]1CS(=O)(=O)[C@H]1c1ccccc1 31760570 KANGALXCWZESAK-QWRGUYRKSA-N 225.313 1.086 0 40 BDAB COc1ccc(Oc2n[nH]nc2C(=O)O)cc1 39319293 DRLWQEXZTADUEB-UHFFFAOYSA-N 235.199 1.304 0 40 BDAB CCn1cc(CNc2ccccn2)cn1 72226472 KWZANRYZMIZYAV-UHFFFAOYSA-N 202.261 1.910 0 40 BDAB O=C(c1cc(F)cc2[nH]cnc12)N1CCCCO1 189559098 VNGKKNZVJGFSEV-UHFFFAOYSA-N 249.245 1.870 0 40 BDAB OCCc1cn(-c2cccc(F)c2F)nn1 52221104 MQJBASBTSKYYHE-UHFFFAOYSA-N 225.198 1.080 0 40 BDAB COC(=O)c1ccc(-n2nccc2C)cc1 32745477 IMUZHZYGFOSJLT-UHFFFAOYSA-N 216.240 1.967 0 40 BDAB CC(=O)N1CCC[C@@H]1c1cncc(N(C)C)n1 72187652 DMQUHIOYGMPCDD-LLVKDONJSA-N 234.303 1.226 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccccc1 39018566 SXAIXGMQDJUBDK-JTQLQIEISA-N 204.273 1.121 0 40 BDAB C[C@@H]1CN(Cc2ccccc2C(=O)O)CCN1 39952817 SPNPIRJYZZYVJS-SNVBAGLBSA-N 234.299 1.179 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 78157029 YELPXXRNEXRRFJ-KJPMQGKISA-N 223.316 1.572 0 40 BDAB O=C(O)c1ccc(=O)n(CCc2ccncc2)c1 41652591 SITADKHRVDLBJH-UHFFFAOYSA-N 244.250 1.184 0 40 BDAB N=C(N)SC[C@@H]1CCCN2CCCC[C@H]12 136515103 XWYJFWSEMHIYBX-VHSXEESVSA-N 227.377 1.878 0 40 BDAB C[n+]1ccn(C(F)(F)C2(O)CCCCC2)c1 43879544 MGFLJCSMRYGPAY-UHFFFAOYSA-N 231.266 1.557 0 40 BDAB COC(=O)[C@H]1COc2ccc(F)cc2C1=O 41243853 SKBDPOSFENKSCN-QMMMGPOBSA-N 224.187 1.190 0 40 BDAB COc1cc(N2CCNCC2)ccc1F 82951058 LWVSDMIGHABMOY-UHFFFAOYSA-N 210.252 1.244 0 40 BDAB Cc1cnc(N(C)C[C@H]2CCCN2C)s1 334968208 MQHVCZBDBPSLTO-SNVBAGLBSA-N 225.361 1.982 0 40 BDAB CC[C@@H](C(=O)C(C)(C)C)S(C)(=O)=O 96518057 VJZGQCGTQRGGFL-ZETCQYMHSA-N 206.307 1.425 0 40 BDAB Cc1ccoc1C(=O)N[C@@H]1CCO[C@@H]1C 95449687 GQSPOBFRSAOATQ-RKDXNWHRSA-N 209.245 1.495 0 40 BDAB O=C(OCc1ccccc1)N1CCCC12CNC2 95616483 AESURKCEBCHDOL-UHFFFAOYSA-N 246.310 1.761 0 40 BDAB Cc1c(C(=O)N(C)C)c(=O)oc2ccccc12 95964113 QJNIJBCPWACLAP-UHFFFAOYSA-N 231.251 1.803 0 40 BDAB CCCCOC(=O)[C@@H](O)C(F)(F)F 91251954 GGJCELATQDWCKB-RXMQYKEDSA-N 200.156 1.253 0 40 BDAB in-vitro OC[C@@H]1C[C@H](F)CN1c1ccc(F)cn1 334244193 ZGEPVSVCGIBVAX-IUCAKERBSA-N 214.215 1.130 0 40 BDAB C1=CC[C@H]2CN(c3ncnc4[nH]ncc34)C[C@H]2C1 96429668 HKVDUBKRFUJCIO-AOOOYVTPSA-N 241.298 1.755 0 40 BDAB N[C@]1(C(=O)O)CC[C@H]1Cc1ccccc1 242548262 LGMCJQMBKUJNMU-CMPLNLGQSA-N 205.257 1.421 0 40 BDAB C[C@@H]1Cc2nc(Br)sc2CN1 265540550 DTIKEBYHANMUCT-SCSAIBSYSA-N 233.134 1.940 0 40 BDAB CCNC(=O)Nc1cc(OC)cc(OC)c1 57580786 SGPJFGVHBBCVMK-UHFFFAOYSA-N 224.260 1.845 0 40 BDAB CCOC(=O)C1(C(=O)OCC)[C@@H]2CCCC[C@H]21 100350200 KHZYVDMXHPCLDU-NXEZZACHSA-N 240.299 1.919 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CN)C1 149640204 IYUNZGFZFQUWDU-ZJUUUORDSA-N 228.336 1.886 0 40 BDAB COC(=O)c1cc(C)ncc1Br 259642107 IQDMSGUFTYWZLX-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB CCOC(=O)CSC[C@H](C)C(=O)OC 5574853 ZENGWAYQFNGIDW-ZETCQYMHSA-N 220.290 1.092 0 40 BDAB Cc1cc(O)nc(SC(=O)c2ccccn2)n1 16283704 FRDGUGUBYORLHK-UHFFFAOYSA-N 247.279 1.818 0 40 BDAB COCC(=O)Nc1ccc2c(c1)CCC(=O)N2C 9134303 GLTKYTLWCZIBGR-UHFFFAOYSA-N 248.282 1.181 0 40 BDAB Nc1ccccc1NCCCn1ccnc1 20506327 KJCGISCAQCJRLA-UHFFFAOYSA-N 216.288 1.968 0 40 BDAB in-vitro O=C(NCc1cn[nH]c1)OCc1ccccc1 38006713 HZKHNGNFIGEGBL-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB in-vitro CO[C@@]1(CN2CCc3ccccc32)CCOC1 638277658 NUBOFJCOAQYMKB-CQSZACIVSA-N 233.311 1.855 0 40 BDAB COc1ccc(-c2noc(O)n2)cc1OC 21365035 QJPCTSWXCGZURM-UHFFFAOYSA-N 222.200 1.459 0 40 BDAB in-vitro Cn1c(C(C)(C)C)nn(CC2CC2)c1=O 585652173 XLNCDXWIRBDCPD-UHFFFAOYSA-N 209.293 1.289 0 40 BDAB O=c1[nH]c(=O)c2cc(OC(F)(F)F)ccc2[nH]1 26894341 UOSNDZUOEIJCIN-UHFFFAOYSA-N 246.144 1.115 0 40 BDAB CN1CCNC[C@@H]1c1ccccc1Cl 20268292 KYCQLULJKCTVMY-LLVKDONJSA-N 210.708 1.916 0 40 BDAB in-vitro C[C@@H](O)C[C@H](Sc1ccccn1)C(=O)O 40498056 IFGCWRPBGGNIDR-SFYZADRCSA-N 227.285 1.398 0 40 BDAB COC[C@@H](C)NC(=O)/C=C/c1cccnc1 40490363 HRPRBEUMDASPOF-BRAIEQGRSA-N 220.272 1.246 0 40 BDAB OC[C@@H]1CCCN(c2ncnc3ccccc23)C1 32806222 XHGWXDCKWSINAY-LLVKDONJSA-N 243.310 1.839 0 40 BDAB COC(=O)c1csc2nnsc12 385889 IXPHIUMCXCUSNK-UHFFFAOYSA-N 200.244 1.539 0 40 BDAB in-vitro C[C@H](Cn1cccn1)NCc1ccco1 37154835 SORDPYVTZHBGMH-SNVBAGLBSA-N 205.261 1.654 0 40 BDAB CCC(=O)Nc1ccc2c(c1)OCC(=O)N2 12098174 MFZVXQJTNRROFE-UHFFFAOYSA-N 220.228 1.366 0 40 BDAB COC(=O)Cc1cc2ccc(OC)cc2[nH]c1=O 12016294 DIJZFEFHFTWMKO-UHFFFAOYSA-N 247.250 1.252 0 40 BDAB CC(C)[C@H](OC=O)C(C)(C)COC=O 1583974 JJSQUEVEQCZSTG-VIFPVBQESA-N 202.250 1.383 0 40 BDAB CSc1nc(N)c(N)c(SC)n1 1677571 IXZUCRGIXBNBTH-UHFFFAOYSA-N 202.308 1.085 0 40 BDAB NCCSC(O)(C(F)(F)F)C(F)(F)F 1723912 MGPCOZJFYBZPPQ-UHFFFAOYSA-N 243.172 1.492 0 40 BDAB CCCCCNC(=O)C(=O)NCc1ccccn1 6596734 RMXZQXTXBNJTQY-UHFFFAOYSA-N 249.314 1.004 0 40 BDAB Nc1nc(Cl)cc(NC[C@@H]2CCOC2)n1 42107379 FEVDAERHSGAFEJ-LURJTMIESA-N 228.683 1.161 0 40 BDAB C[C@@H](NC(=O)c1ccc(O)nn1)c1ccncc1 22621781 WNXMFCCIRLQKII-MRVPVSSYSA-N 244.254 1.068 0 40 BDAB O=C(CNc1ccccc1)NCC(F)(F)F 37386550 RGOBZVKFFVQWRH-UHFFFAOYSA-N 232.205 1.777 0 40 BDAB Cc1ccc(OC[C@@H](O)CN)c(C(C)(C)C)c1 8028941 VISTYIMPEPOLNW-NSHDSACASA-N 237.343 1.991 0 40 BDAB COc1ccc2c(c1)CCC[C@H](N)[C@@H]2O 8699477 NRISILHIRDWJME-NWDGAFQWSA-N 207.273 1.392 0 40 BDAB COC(=O)CCSc1ncccc1N 34156160 FNEJPONGCIXTPZ-UHFFFAOYSA-N 212.274 1.319 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)CNC(=O)c1ccc(C)cc1 25045486 HYRIIXUGEGUDTI-LLVKDONJSA-N 248.326 1.640 0 40 BDAB O=C(NC1=NCCS1)c1ccc(F)cc1 3161568 SFFUQACUDBJAQV-UHFFFAOYSA-N 224.260 1.658 0 40 BDAB Cc1cc2ncn(CN3CCOCC3)c2cc1C 58584336 IROARECCDHPYGW-UHFFFAOYSA-N 245.326 1.943 0 40 BDAB C[C@@H](NC(=O)NCc1ccco1)[C@H]1CCCO1 44917366 NJHSKUIKHCNKRL-MWLCHTKSSA-N 238.287 1.646 0 40 BDAB O=C(NCCCn1cccn1)C1CCCCC1 27928589 JOJMYSOMEACRGC-UHFFFAOYSA-N 235.331 1.970 0 40 BDAB COC(=O)[C@H](CC(C)C)NC(=O)NC(C)C 2412710 NNMNJGVSYUOMBH-VIFPVBQESA-N 230.308 1.282 0 40 BDAB O=C(O)[C@H]1CSCN1C(=O)c1ccccc1 4207432 GIVFXJOSWHOVIQ-SECBINFHSA-N 237.280 1.286 0 40 BDAB in-vitro O=C(CO)Nc1cc(Cl)ccc1Cl 6590288 ZWIOUTSHVJGEDU-UHFFFAOYSA-N 220.055 1.924 0 40 BDAB O=S(=O)(O)c1cc(O)cc2ccccc12 5935114 RZMZJYAMZGWBLB-UHFFFAOYSA-N 224.237 1.792 0 40 BDAB in-vitro CSc1nc(O)c(CC(C)C)c(=O)[nH]1 16575371 BKNJTWRWZBFMMD-UHFFFAOYSA-N 214.290 1.396 0 40 BDAB Cc1cc(CN2CCC[C@H]2Cn2cncn2)no1 69620704 DZNBCVGKTXJRDX-LBPRGKRZSA-N 247.302 1.239 0 40 BDAB CC(=O)N[C@@](C)(C(=O)OCC(C)C)C1CC1 84544324 KBXWFMHKXMAUNE-GFCCVEGCSA-N 227.304 1.490 0 40 BDAB NCCCCc1ncc(-c2ccccn2)[nH]1 69734717 GOQBZYURBHOTDA-UHFFFAOYSA-N 216.288 1.753 0 40 BDAB c1nc(N2C[C@H]3CCCC[C@@H]3C2)c2cn[nH]c2n1 95408706 LJORUMOXKOQFIA-NXEZZACHSA-N 243.314 1.979 0 40 BDAB CN(C)C(=O)CNCc1ccccc1Cl 97915405 XLWBLJSMBQQVRM-UHFFFAOYSA-N 226.707 1.518 0 40 BDAB CC(C)(C)OC(=O)N1CC(C)(OCC(=O)O)C1 95942456 JZPYODYQFQSFDG-UHFFFAOYSA-N 245.275 1.097 0 40 BDAB Cc1cc(N)cc(-c2nn3cnnc3s2)c1O 20136384 JCLLJKJQLFPLOE-UHFFFAOYSA-N 247.283 1.449 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)COCCN1 306145931 WIEQZLLXOOUZEJ-CYBMUJFWSA-N 235.283 1.293 0 40 BDAB O=C1CCN(Cc2ccccc2)C[C@@H]1F 79033345 NHZRJWVGVLVWFX-NSHDSACASA-N 207.248 1.800 0 40 BDAB NCCCCCN1CCN(c2ccccn2)CC1 37039536 ZYONFKSLUZUVIO-UHFFFAOYSA-N 248.374 1.333 0 40 BDAB CNc1n[nH]c(N)c1C(=O)Nc1ccccc1 66087658 UIXQAQYJTFHOII-UHFFFAOYSA-N 231.259 1.286 0 40 BDAB NNc1nccnc1Oc1ccccc1 32951456 PSPGCSXKABXZTD-UHFFFAOYSA-N 202.217 1.555 0 40 BDAB O=C(O)c1cccc(CO)c1C(F)(F)F 38293610 CCDGLZSHUSAYFW-UHFFFAOYSA-N 220.146 1.896 0 40 BDAB CNCC(=O)N1CCCC[C@H]1c1nccc(C)n1 72383408 RGOAKWVHNHHOAO-NSHDSACASA-N 248.330 1.058 0 40 BDAB COc1cccc2cc(CCC(=O)O)c(=O)oc12 72226400 KBSKWOKBMICELO-UHFFFAOYSA-N 248.234 1.819 0 40 BDAB COc1ccc(N2NC(C)(C)NC2=S)cc1 225351976 NOLMAIBQVGRLTH-UHFFFAOYSA-N 237.328 1.630 0 40 BDAB Cc1cc(NCCO)ncc1Br 42783858 MUUWUUWYAFJHKI-UHFFFAOYSA-N 231.093 1.557 0 40 BDAB Fc1cccc2c(-n3ccnc3)ncnc12 41475907 MFWMXHDBNHBDOM-UHFFFAOYSA-N 214.203 1.955 0 40 BDAB Clc1cccc(NC2CCNCC2)n1 45949561 RYPZNMVOLXUIAB-UHFFFAOYSA-N 211.696 1.899 0 40 BDAB O=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@@H]12 43875736 GWQBXRYSVSZLSL-NJGYIYPDSA-N 244.505 1.704 0 40 BDAB CC(C)S(=O)(=O)N(C)C(=O)CC1CCC1 83779551 HQTOSQIEWNUBSC-UHFFFAOYSA-N 233.333 1.373 0 40 BDAB Nc1cn(-c2ccccc2Br)nn1 82328881 HBYVTHGBBBRIFM-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB CCOc1ccc(N2C(=O)[C@H](N)[C@@H]2C)cc1 225777146 DXSRNPGUNMTMDU-GZMMTYOYSA-N 220.272 1.148 0 40 BDAB O=C(O)c1cc(F)cc(N2CCOCC2)c1 82713071 IDLGYCXCGFKTDV-UHFFFAOYSA-N 225.219 1.361 0 40 BDAB C[C@H]1CCCCN1c1ccncc1CN 88114676 SIOYKWWMUXARSI-JTQLQIEISA-N 205.305 1.919 0 40 BDAB CCc1nc(N)ccc1[C@H]1CCNC(=O)C1 199781702 KCQLQFMICIQEJH-QMMMGPOBSA-N 219.288 1.220 0 40 BDAB Nc1cc(Br)c(O)c(CO)c1 40545515 YOMKRJBPQCOEEZ-UHFFFAOYSA-N 218.050 1.229 0 40 BDAB CC[C@@H]([C@@H](O)c1ccc(C)cc1)S(C)(=O)=O 96519486 VWZGYQMTNJDGNU-RYUDHWBXSA-N 242.340 1.852 0 40 BDAB Cc1cnn(Cc2cnn(-c3ccccc3)n2)c1 98013760 AXTCPALKMNTJLF-UHFFFAOYSA-N 239.282 1.821 0 40 BDAB C[C@@]1(O)CCCN(CCCN2CCCCC2)C1 97103384 FSAPCSSFMAFRRS-CQSZACIVSA-N 240.391 1.709 0 40 BDAB O=C1c2cccc(F)c2CN1[C@H]1CCCNC1 98213960 QXLBBIASRURMAJ-VIFPVBQESA-N 234.274 1.534 0 40 BDAB Cc1ccc(CCn2nnnc2C)cc1 95982007 MOUUGPSJCLUZTD-UHFFFAOYSA-N 202.261 1.533 0 40 BDAB c1cncc(-c2n[nH]c3c2[C@@H]2CC[C@H](C3)N2)c1 96510297 MNDDWZHBPFTCEY-ZJUUUORDSA-N 226.283 1.821 0 40 BDAB COC(=O)COc1ccc(Br)cn1 90514378 LRXINRZZHRWYRF-UHFFFAOYSA-N 246.060 1.396 0 40 BDAB CCNC(=O)CN1CC[C@@H](C)C(F)(F)C1 336105495 CDPNEYBILVMTSO-MRVPVSSYSA-N 220.263 1.100 0 40 BDAB Cc1[nH]c(=O)n(-c2ccc(C(=O)O)cc2)c1C 95532064 GPXIICLDPSTMEE-UHFFFAOYSA-N 232.239 1.481 0 40 BDAB O=C(N[C@@H]1CCC12CNC2)OCc1ccccc1 95743042 DAHMZHHMKRRHPQ-GFCCVEGCSA-N 246.310 1.665 0 40 BDAB CC(C)n1ccnc1[C@H](N)[C@@H]1CCCOC1 242648990 RPJSBYXOKWUVIT-GHMZBOCLSA-N 223.320 1.890 0 40 BDAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@H]1C 242649345 SBJMPXZZAJHNQL-PRHODGIISA-N 243.303 1.853 0 40 BDAB CC1(C)C[C@H](NC(=O)C2(n3cccn3)CC2)CO1 824675390 KSYQPSZNSZZKMN-JTQLQIEISA-N 249.314 1.056 0 40 BDAB C[C@@H]1OCC[C@H]1NC(=O)CCc1ccc(O)cc1 195563078 JZFZTFZQSDORIL-GXFFZTMASA-N 249.310 1.618 0 40 BDAB O=C(NC[C@H]1CCCO1)c1ccc(F)c(F)c1 796975 WAESNCVPDSTBCC-SECBINFHSA-N 241.237 1.874 0 40 BDAB NC[C@H]1CC(=O)N(Cc2cc(F)cc(F)c2)C1 1888857175 BMFRXPNLYLUCKG-SECBINFHSA-N 240.253 1.272 0 40 BDAB CCOCCCNC(=S)Nc1cccnc1 16215288 WKFOJPNJSDYEHW-UHFFFAOYSA-N 239.344 1.795 0 40 BDAB COc1nn(C)cc1C(=O)Nc1ccccc1 9069752 DISVXBYAZGIHGM-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2NC[C@@]2(C)C1 238184708 MAAKDBFEHVWWNI-KWQFWETISA-N 212.293 1.215 0 40 BDAB O=S(=O)(O)c1cnc(Br)s1 14982319 PGFNDPGQTWUDOT-UHFFFAOYSA-N 244.091 1.152 0 40 BDAB CC(C)OC(=O)CC1=NC(=O)CS1 18052713 YAUONDHOAQSIBX-UHFFFAOYSA-N 201.247 1.000 0 40 BDAB CCOc1ccccc1NC(=O)c1c[nH]nc1N 36939472 GEBAIQCJEFRAKH-UHFFFAOYSA-N 246.270 1.643 0 40 BDAB Cc1ccccc1CN1CCN2C(=O)NC[C@H]2C1 77266447 XENHNVPOPNQZQB-ZDUSSCGKSA-N 245.326 1.204 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@@H](CO)CC(F)(F)F 36421646 YQODVUUZNPHLQT-ZCFIWIBFSA-N 243.225 1.824 0 40 BDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)N 72208925 CCDGWMGDQSLCED-DTWKUNHWSA-N 216.325 1.883 0 40 BDAB Nc1cc2c(cc1-n1cccc1)OCO2 52507913 HPRMSIARSKWFEI-UHFFFAOYSA-N 202.213 1.788 0 40 BDAB Cc1nn(CC2CC2)c(=O)n1CC(F)(F)F 585652022 VLVZDPNCUKZPSA-UHFFFAOYSA-N 235.209 1.326 0 40 BDAB C[C@H](O)CNc1ncnc2ccccc12 1593958 ZAPZKLASNBNEGZ-QMMMGPOBSA-N 203.245 1.423 0 40 BDAB O=S(=O)(N1CCCCCC1)N1CCCC1 40487970 MTJRIKOJODUNNC-UHFFFAOYSA-N 232.349 1.203 0 40 BDAB CC1=C[C@@H](c2ccccc2)n2nc(N)nc2N1 100708907 NWRJVONZNSBNJB-JTQLQIEISA-N 227.271 1.779 0 40 BDAB CC[C@]1(C)SC(NC(C)=O)=NN1C(C)=O 341564 PWUZHZMXNABGDB-VIFPVBQESA-N 229.305 1.115 0 40 BDAB Cn1ccc(C(=O)Nc2ccc(C(=O)O)cc2)n1 136004 RMUQFRRTLBLUGP-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB Fc1cccc2sc(N3CCNCC3)nc12 11919935 SOJXHLNSZHYCMH-UHFFFAOYSA-N 237.303 1.845 0 40 BDAB CN(C)C(=O)c1nc2ccccc2s1 479759 SZABUOQKADYOFK-UHFFFAOYSA-N 206.270 1.998 0 40 BDAB C[C@@]1(CO)CCc2c(c3ccccc3oc2=O)O1 1612739 MGGCJHKMPYYLPX-AWEZNQCLSA-N 246.262 1.869 0 40 BDAB COc1cccc2c1CC[C@]1(O)OC(=O)C[C@@H]21 1704933 WUTNCZULWSGFSP-GWCFXTLKSA-N 234.251 1.361 0 40 BDAB CCOC(=O)[C@]1([C@@H](C)CC(C)=O)CCCC1=O 1714661 RZWROTDARPJDJV-ZANVPECISA-N 240.299 1.904 0 40 BDAB CC(C)[C@@]1(C2CCCC2)NC(=O)NC1=O 2042047 HMWSLXLLHGGXAQ-NSHDSACASA-N 210.277 1.411 0 40 BDAB CC(C)C(=O)Nc1ccc2c(c1)NC(=O)CO2 12118556 GCLASFIAVTZIQC-UHFFFAOYSA-N 234.255 1.612 0 40 BDAB C[C@H]1C[C@H](c2ccccc2)n2nc(N)nc2N1 523256 NKPJJUGJQHSCAB-WCBMZHEXSA-N 229.287 1.654 0 40 BDAB COc1ccc(C2(CN)CCOCC2)cc1 523723 CICNVPXSEFWGBP-UHFFFAOYSA-N 221.300 1.702 0 40 BDAB in-vitro Cc1cc(O)cc(=O)n1Cc1ccccc1 6556533 ZGSOHPATWDZJRA-UHFFFAOYSA-N 215.252 1.911 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H]2CN)cc1F 104313896 ACJYHRUFCSEKEF-LLVKDONJSA-N 236.290 1.697 0 40 BDAB C[C@@H](NC(=O)CN(C)C)[C@@H]1C[C@@H]2CC[C@@H]1C2 101024131 PEMJBKCIZAWCAG-KKOKHZNYSA-N 224.348 1.489 0 40 BDAB Cc1ccc([C@@H](N)[C@H](C)S(C)(=O)=O)cc1 54930022 CIGPVICRESLYOY-ONGXEEELSA-N 227.329 1.428 0 40 BDAB NNc1nccc2nc(C(F)(F)F)ccc12 24915427 IUGJAKZOWJXVNR-UHFFFAOYSA-N 228.177 1.934 0 40 BDAB in-vitro COC(=O)CCc1nc2ccccc2nc1OC 1432816 RDGCYKSOCANMSU-UHFFFAOYSA-N 246.266 1.744 0 40 BDAB CN1CCN(Cc2ccc(C(=O)O)cc2)C1=O 52885491 PPSUDKRUPCRXND-UHFFFAOYSA-N 234.255 1.252 0 40 BDAB O=C(O)c1cccc(CNC(=O)c2ccn[nH]2)c1 37716590 KGOWOKHDHVIFHZ-UHFFFAOYSA-N 245.238 1.038 0 40 BDAB Cc1ccc(Cl)cc1S(N)(=O)=O 1736045 CBAGDBAYLVYWPM-UHFFFAOYSA-N 205.666 1.296 0 40 BDAB CCOC(=O)Nc1nc2c(s1)CNCC2 36233234 CDMVCUJRGZWXEC-UHFFFAOYSA-N 227.289 1.357 0 40 BDAB Nc1cc(C(=O)O)cc(F)c1Br 62350613 CAAGHVSEXRKKDN-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB C[C@@H]1c2cccn2CCN1C(=O)C1=COCCO1 29379382 SCTDEHTULPQVON-SNVBAGLBSA-N 248.282 1.280 0 40 BDAB C[C@H](NC(=O)c1ccccn1)c1cccnc1 48325284 NJKIICOQQFHUGJ-JTQLQIEISA-N 227.267 1.968 0 40 BDAB Cc1ccc(CNC(=O)c2ccc[nH]c2=O)cc1 12981859 RFFYXQUVUJXAFF-UHFFFAOYSA-N 242.278 1.613 0 40 BDAB Cc1c(C(=O)O)sc2[nH]c(=S)[nH]c(=O)c12 3947335 RPWJHLNLHJSVDL-UHFFFAOYSA-N 242.281 1.654 0 40 BDAB CC[C@H](C)NC(=O)N1CCC[C@@H](CCO)C1 71920281 OYTLFJKUWQXWSS-QWRGUYRKSA-N 228.336 1.589 0 40 BDAB O=c1[nH]ncc(N2CCCCCC2)c1Cl 13571142 MYWMVATXEMMDHN-UHFFFAOYSA-N 227.695 1.804 0 40 BDAB CCc1cc(C)nc(C2CCNCC2)n1 70950716 MBHZXDDYZMZROG-UHFFFAOYSA-N 205.305 1.814 0 40 BDAB COc1c[nH]c(C(=O)Nc2ccncc2)cc1=O 61721777 JSOOZLMGNXFTEU-UHFFFAOYSA-N 245.238 1.031 0 40 BDAB C[S@@](=O)C[C@](O)(c1ccccc1)C1CC1 5433537 WBPPZNUDGOBNQP-WFASDCNBSA-N 224.325 1.663 0 40 BDAB CN1C[C@H](CO)[C@H](c2ccc(Cl)cc2)C1 217673152 YERUOLXDZSNEDO-PWSUYJOCSA-N 225.719 1.978 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)NC1CCCCCCC1 6760964 UZOXCZPEXYPXNF-GHMZBOCLSA-N 239.315 1.936 0 40 BDAB Cn1ccc(NC(=O)c2ccc(F)cc2F)n1 14899584 QASHMXRFJLMICZ-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB COCCCNC(=O)c1ccccc1OC 5720039 BIAZIXFWMVSHBY-UHFFFAOYSA-N 223.272 1.462 0 40 BDAB CN(C)S(=O)(=O)Oc1ccc(Cl)cc1 5912823 OVLWZBXWQUKLPT-UHFFFAOYSA-N 235.692 1.525 0 40 BDAB O=C(CNC(=O)c1ccco1)NC1CCCC1 8081837 RIFNUCSQWRFGQO-UHFFFAOYSA-N 236.271 1.068 0 40 BDAB CN(C)S(=O)(=O)NC1(C)CCCCCC1 69373239 LOVJLTGFROJKEM-UHFFFAOYSA-N 234.365 1.495 0 40 BDAB O=C(c1cc2ccccc2o1)N1CCNCC1 19802888 WJVXIKZHQABTJB-UHFFFAOYSA-N 230.267 1.478 0 40 BDAB in-vitro CS(=O)(=O)N1CCC[C@@H]1C1CCCC1 70227440 TYTRMXSALONJSJ-SNVBAGLBSA-N 217.334 1.601 0 40 BDAB CC(C)NC(=O)CNC(=O)c1ccc(F)cc1 17301525 XTFLLBIFMINPHE-UHFFFAOYSA-N 238.262 1.080 0 40 BDAB O=C(C1CC1)N1CCCc2ncccc21 69600057 SGBVHGZAXXENAL-UHFFFAOYSA-N 202.257 1.771 0 40 BDAB N[C@@H]1C[C@@]12CCN(C(=O)OCc1ccccc1)C2 95742996 WENOQIOUQAFDMC-TZMCWYRMSA-N 246.310 1.746 0 40 BDAB C[C@@H](C(N)=O)N1CCc2ccc(Cl)cc2C1 74448540 SYDVTLLKMCHYEG-QMMMGPOBSA-N 238.718 1.572 0 40 BDAB CC1(C)C(C(=O)N2CC[C@H](N)C2)C1(C)C 85710275 SASHGLFEXSPNCF-QMMMGPOBSA-N 210.321 1.228 0 40 BDAB O=C(C1CC1)N1CC[C@@]2(CCn3ccnc32)C1 306124124 BGSMDVFNUSYMQH-ZDUSSCGKSA-N 231.299 1.167 0 40 BDAB COc1ccc(OC(=O)c2cnsn2)cc1 127659192 FHWFNALAZOIBMG-UHFFFAOYSA-N 236.252 1.766 0 40 BDAB CN[C@](C)(C(=O)O)c1ccc(OC)c(F)c1 37180769 ZQQAERCRJSLIDX-NSHDSACASA-N 227.235 1.354 0 40 BDAB COC(=O)CCCn1cnc2ccccc21 37287050 DPNRWRPRJNXYOL-UHFFFAOYSA-N 218.256 1.990 0 40 BDAB CC(C)(C)NS(=O)(=O)Cc1cccc(N)c1 37052868 JQWPSYDCHUINPM-UHFFFAOYSA-N 242.344 1.487 0 40 BDAB in-vitro Sc1nnc(-c2ccc3c(c2)OCCCO3)[nH]1 36625066 HDTUISVIHZNBBY-UHFFFAOYSA-N 249.295 1.922 0 40 BDAB O=C(Nc1nc(C(=O)O)co1)c1ccccc1 38478250 FLIUMGQTZWOQON-UHFFFAOYSA-N 232.195 1.625 0 40 BDAB c1cncc(-c2cnc([C@H]3CCCN3)cn2)c1 72386806 HTIRNDSOZOMIST-LLVKDONJSA-N 226.283 1.963 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@]3(CCNC3)C2)cc1 33426493 OPLSIJFTFWUYSH-OAHLLOKOSA-N 244.338 1.821 0 40 BDAB Cc1nccc2c1[C@](O)(C(F)(F)F)NC=N2 36559053 KBLATZAIDDVEMT-QMMMGPOBSA-N 231.177 1.360 0 40 BDAB CN(C)c1c(N)cc(C(N)=O)cc1Cl 70462229 IICYYJCMWMTJJN-UHFFFAOYSA-N 213.668 1.087 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ccnc(N)n1 72381419 KNMWWCZBYYLBNM-JTQLQIEISA-N 220.276 1.132 0 40 BDAB OC[C@@H]1CCCN1c1ccc(C2CC2)nn1 606440289 HSBVRWKGAJVYHN-JTQLQIEISA-N 219.288 1.315 0 40 BDAB CCN1CCO[C@@H](c2nn(C)c3ncccc23)C1 72383170 ITWDXZUQXXPQCM-LLVKDONJSA-N 246.314 1.362 0 40 BDAB COC[C@@H](OC)c1ccc(CC(=O)OC)cc1 72220184 FEXIGNXOTCYPOU-GFCCVEGCSA-N 238.283 1.736 0 40 BDAB O=C(NCc1cccs1)c1cc[nH]n1 42219740 CPLORMOJTNNDOW-UHFFFAOYSA-N 207.258 1.401 0 40 BDAB CNC(=O)[C@@H]1[C@@H]2Cc3c(Cl)cccc3[C@H]21 527531983 FONBVIVWVFQIFU-FBIMIBRVSA-N 221.687 1.972 0 40 BDAB CN(CC1CCOCC1)c1ccc(CN)cn1 42783588 WFESMLGKKYXPNN-UHFFFAOYSA-N 235.331 1.403 0 40 BDAB O=C(O)Cn1ccc(=O)c2ccc(Cl)cc21 45928451 IBGUUSYBWLKFFZ-UHFFFAOYSA-N 237.642 1.740 0 40 BDAB Cc1nnc(CCN)n1Cc1ccccc1 82369637 OZBUJBKPZMCJJD-UHFFFAOYSA-N 216.288 1.136 0 40 BDAB CC(C)(C)OC(=O)N1CCSC[C@H]1CCO 89662307 ZTALSWXWWBDYOW-SECBINFHSA-N 247.360 1.721 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2)CCO1 40635335 GNRLUWOCKFSFIU-JTQLQIEISA-N 205.257 1.548 0 40 BDAB O=C1COCCN1c1ccc(Cl)cc1 199779789 DTUNUXOXPFRWSH-UHFFFAOYSA-N 211.648 1.703 0 40 BDAB Cc1nn(-c2cccnc2Cl)nc1C(=O)O 89261771 VLCJYSHKLHMWQC-UHFFFAOYSA-N 238.634 1.322 0 40 BDAB N[C@@H]1CCCN(Cc2cc(C3CC3)[nH]n2)C1 96523559 QQNRWURYYGPADG-SNVBAGLBSA-N 220.320 1.210 0 40 BDAB C[C@](Cl)([C@@H](O)c1ccccc1)S(C)(=O)=O 96520221 XQHIGWANRXQGCW-VHSXEESVSA-N 248.731 1.720 0 40 BDAB Nc1ncnc2occ(Br)c12 95708222 UWXSLPNUDZRXII-UHFFFAOYSA-N 214.022 1.568 0 40 BDAB C[C@H]1C[C@H](NC(=O)C2(CF)CCC2)CCO1 335417626 KGQQWTHYKRASMO-VHSXEESVSA-N 229.295 1.810 0 40 BDAB C[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@@H](N)[C@@H]12 242687332 UFRGULWDRREEHF-JGKVKWKGSA-N 223.238 1.937 0 40 BDAB O=C1CC[C@@H](C(F)(F)F)N1C1CCNCC1 256052484 NMNPMZZJTALZAZ-QMMMGPOBSA-N 236.237 1.292 0 40 BDAB COC(=O)[C@@]12CCC[C@@](CC(=O)O)(CC1)C2 575623973 GAAYIEIIPBVQHX-RYUDHWBXSA-N 226.272 1.975 0 40 BDAB CC(=O)Cn1nc(C(C)(C)C)n(C2CC2)c1=O 585650954 IVPXZBRUKSLIHT-UHFFFAOYSA-N 237.303 1.266 0 40 BDAB C[C@@H](Oc1cc(F)cc(F)c1)C(=O)O 54931858 MAKQMEZFIHUURM-RXMQYKEDSA-N 202.156 1.817 0 40 BDAB O=C(C1CSC1)N1CCC[C@@]2(C1)CC2(F)F 869161340 RZLVLWAFYMZPKI-JTQLQIEISA-N 247.310 1.997 0 40 BDAB COC(=O)C(C)(C)NC(=O)c1cnc(C)s1 63475202 XSZIVOAKQVDYHP-UHFFFAOYSA-N 242.300 1.133 0 40 BDAB CCOC(=O)[C@](O)(c1cccnc1)C(F)(F)F 75929907 OMJRVVTUVGMDLX-SECBINFHSA-N 249.188 1.395 0 40 BDAB CC[C@](C)(CCO)NC(=O)NCc1ccco1 84721171 CUGABUSFBIGHBS-GFCCVEGCSA-N 240.303 1.630 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)C[C@@H]1C(=O)O 98091543 HTEKKPRKMGEXAE-HTQZYQBOSA-N 247.266 1.809 0 40 BDAB CC(C)NC(=O)/C=C/c1ccc2c(c1)OCO2 64220 XZJQSCOWGBTZFY-GQCTYLIASA-N 233.267 1.953 0 40 BDAB Nc1cc2nc(C(F)(F)F)ccn2n1 1548918978 ZXDXANAASRZYMT-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB C/C=C(\C)C(=O)OCC1=CC[C@H]2CC[C@@H](O)N12 5066822 XQVNDPLLBCLBDA-XGKJJUAUSA-N 237.299 1.566 0 40 BDAB O=C1CC(c2ccc(F)cc2)CC(=O)N1 36459760 MXAMATMCPUOCEA-UHFFFAOYSA-N 207.204 1.346 0 40 BDAB in-vitro CCCNC(=O)NC(=O)CN1CCCC[C@H]1C 7486487 KPCOZRRDHKNIBX-SNVBAGLBSA-N 241.335 1.097 0 40 BDAB Cc1ccc(C(=O)NCc2ccco2)cn1 12916839 WMMCTXWZXNJCIH-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB COCCNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C 15348204 ALEXQCVIKWQWQU-VWYCJHECSA-N 244.404 1.922 0 40 BDAB CO[C@@H](CNS(=O)(=O)C1CC1)c1ccco1 206863337 UUGZGGVFCIAJGQ-JTQLQIEISA-N 245.300 1.049 0 40 BDAB CCCn1nccc1CNCCCOCC 164827215 DIQUMCNPNCEZBW-UHFFFAOYSA-N 225.336 1.809 0 40 BDAB CC(=O)N1CCC[C@@]1(C)c1nc(C)no1 205699388 CXQFOHVHAUKNMS-JTQLQIEISA-N 209.249 1.236 0 40 BDAB Cn1ccnc1[C@@H](N)c1cccc(F)c1 3888569 MJRFADGYJSKDSG-JTQLQIEISA-N 205.236 1.607 0 40 BDAB in-vitro Cc1cccc(C(=O)NC(C)(C)CO)c1 32011744 KIIJWZNTXGNGNN-UHFFFAOYSA-N 207.273 1.496 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@@H]1C=CCCC1 8471844 CZPPYZSPCGEACX-GHMZBOCLSA-N 209.289 1.638 0 40 BDAB O=C(NC1CCCC1)N1CC[C@]2(CCCO2)C1 96051042 NLYKTLPLWPAWAF-CYBMUJFWSA-N 238.331 1.894 0 40 BDAB O=C([C@@H]1CC12CCCC2)N1C[C@@H]2C[C@H]1CN2 638913595 WLRUETVGDIKCBZ-DCAQKATOSA-N 220.316 1.139 0 40 BDAB FC(F)COc1ncnc2c1CCCC2 585651163 AQLNBKHHNJGAMF-UHFFFAOYSA-N 214.215 1.999 0 40 BDAB Cc1nnc(OC2CN(C(C)(C)C)C2)s1 585651496 DGCUVQWXFYEJGS-UHFFFAOYSA-N 227.333 1.708 0 40 BDAB C[C@H]1Oc2ccccc2C(=O)N(C)C1=O 21525255 MXUFFFAVULMRNB-SSDOTTSWSA-N 205.213 1.066 0 40 BDAB Cc1n[nH]c(=O)c2c(-n3cccc3)oc(C)c12 6908706 SWQDXGPOGLUBOB-UHFFFAOYSA-N 229.239 1.924 0 40 BDAB O=C(c1cccnc1)N1CCSCC1 40542242 ILDVKQNKTHXDGC-UHFFFAOYSA-N 208.286 1.271 0 40 BDAB CCC(=O)Nc1ccc(C(N)=O)c(Cl)c1 40509464 YPXMQMSLLRXIFY-UHFFFAOYSA-N 226.663 1.787 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)[C@@H](C)n1cccn1 40510205 OUCSLKPUWMTUOB-WDEREUQCSA-N 247.298 1.785 0 40 BDAB O=C(CCn1cccn1)NCc1cccs1 20602956 WKXURCBQQLSALI-UHFFFAOYSA-N 235.312 1.651 0 40 BDAB CC(=O)c1c(C)nc2nc(C)nn2c1C 8570244 JSAPGBYEPNRRKS-UHFFFAOYSA-N 204.233 1.252 0 40 BDAB O=C(Nc1ccccc1)Nn1cncn1 492947 OOHCTHIFCQWIBZ-UHFFFAOYSA-N 203.205 1.054 0 40 BDAB CCN1C(=O)c2ccc(Cl)cc2C1=O 1679860 WMPSLIJBNOXBOS-UHFFFAOYSA-N 209.632 1.956 0 40 BDAB CCCCO[C@H]1CC[C@@H]1S(=O)(=O)CC 1679055 HMOXAKDKMKPIIL-UWVGGRQHSA-N 220.334 1.769 0 40 BDAB CC[C@H](COC)NC(=O)c1cnc(C)s1 78844333 ZTXHDUSTDAGCGJ-MRVPVSSYSA-N 228.317 1.606 0 40 BDAB C[C@H](CC(=O)O)CC(=O)Nc1nccs1 544774 XBVSCWDDCLBNGM-LURJTMIESA-N 228.273 1.583 0 40 BDAB CC(C)CN1CCN(C[C@H]2CCCNC2)CC1 55079592 XQKLOHLFZXGFHG-AWEZNQCLSA-N 239.407 1.260 0 40 BDAB CC(C)CCC(=O)NCCn1ccnc1 41979512 YXENAILMKQHHDW-UHFFFAOYSA-N 209.293 1.436 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1cccc(Cl)c1 8699265 ZACOZGRAXFFGLR-MNOVXSKESA-N 239.702 1.816 0 40 BDAB Nc1cc(C(=O)O)ccc1N1CCCC1 785071 QXWKTXWBBLXQFC-UHFFFAOYSA-N 206.245 1.567 0 40 BDAB N[C@H]1CCN(Cc2c(F)cccc2F)C1 50227821 WGGZDWMOHFVBHY-QMMMGPOBSA-N 212.243 1.498 0 40 BDAB CC(C)(C)[C@H]1CCc2n[nH]c(=O)cc2C1 54930811 GPLPYOXFZAYSLK-VIFPVBQESA-N 206.289 1.921 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H](C)C2)nc(C)n1 82319175 QMWUOTWVPAPADD-VIFPVBQESA-N 233.315 1.966 0 40 BDAB C[C@@H]1C[C@](C)(O)N(c2ccccc2)C(=O)N1 12409708 TYMFEGXFOKMCEM-SKDRFNHKSA-N 220.272 1.703 0 40 BDAB CC(C)c1ccc(-n2cn[nH]c2=O)cc1 1393029 MXONGQHLHLATMV-UHFFFAOYSA-N 203.245 1.684 0 40 BDAB Cc1ccc(C(=O)O[C@@H]2CCOC2=O)s1 3255507 XLBPXSRCJNRDPS-SSDOTTSWSA-N 226.253 1.529 0 40 BDAB Cc1ccc(Cn2cc(C(=O)O)ccc2=O)cc1 20566503 NNHSJZYXBYFFDW-UHFFFAOYSA-N 243.262 1.903 0 40 BDAB O=C(O)c1c(O)cnc2ccc(F)cc12 44185133 UPTVMNMTVAWXBH-UHFFFAOYSA-N 207.160 1.778 0 40 BDAB in-vitro COC(=O)c1ccc2c(C=O)cn(C)c2c1 108258768 HPAYXZMHHIBXPL-UHFFFAOYSA-N 217.224 1.777 0 40 BDAB C[C@H](c1cnccn1)N1CCC[C@@H](CO)C1 100176673 ZXTPHABXDVSFCI-GHMZBOCLSA-N 221.304 1.242 0 40 BDAB COC[C@H](C)NC(=O)CN(C)c1ccccc1 58007099 JCFFQTPOBMMDNV-NSHDSACASA-N 236.315 1.274 0 40 BDAB COC(=O)c1cccc2c1ncc1c(=O)o[nH]c12 100889165 WGSIBIDJMHTUSH-UHFFFAOYSA-N 244.206 1.456 0 40 BDAB CCOC(=O)[C@@H](N)c1ccc(Cl)cc1 24528514 RBJBLESPMGILOU-VIFPVBQESA-N 213.664 1.903 0 40 BDAB biogenic CCCNC1(Cc2cc(COC)on2)COC1 67897987 LJCIZMFWXQXHJT-UHFFFAOYSA-N 240.303 1.132 0 40 BDAB biogenic,in-vitro CSc1nc2nc(C(C)C)cc(O)n2n1 10338640 PETFFKWZIFESQH-UHFFFAOYSA-N 224.289 1.675 0 40 BDAB CCOC(=O)c1ccc2c(C)noc2n1 12762358 XYKYXEUYYXEKJZ-UHFFFAOYSA-N 206.201 1.708 0 40 BDAB in-vitro COc1ccc(C(=O)C2CCNCC2)cc1OC 11630766 CFCMGRKGBURISO-UHFFFAOYSA-N 249.310 1.886 0 40 BDAB Cc1noc(C)c1C(=O)N1C[C@H](C)O[C@H](C)C1 18066693 NLLSVKJCTSHIHX-OCAPTIKFSA-N 238.287 1.541 0 40 BDAB Cc1c[nH]c(=O)n1-c1ccc(F)c(F)c1 38342106 ZPKNGZFWHGBTBS-UHFFFAOYSA-N 210.183 1.752 0 40 BDAB in-vitro COC(=O)c1cnc2[nH]cc(C(=O)O)c2c1 44713374 SAPUWAGYDRIBES-UHFFFAOYSA-N 220.184 1.048 0 40 BDAB COCCn1cnnc1SCC(F)F 69979170 LXZISARYWLOYFS-UHFFFAOYSA-N 223.248 1.282 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1ccc(C)o1 82502679 QWOZMASHQFUKLK-QMMMGPOBSA-N 211.217 1.240 0 40 BDAB CCCCC[C@H](C)NC(=O)CCC(=O)O 6042489 GWBNUBOSHDCDIX-VIFPVBQESA-N 215.293 1.936 0 40 BDAB CCOCc1cc(C(=O)O)ccc1OC 4218621 YAODNZKZSDFQHS-UHFFFAOYSA-N 210.229 1.930 0 40 BDAB in-vitro CCCc1ccc(S(=O)(=O)N(C)C)cc1 13949018 SZTGDAVYJPABSV-UHFFFAOYSA-N 227.329 1.889 0 40 BDAB Fc1ccc2c(c1)[C@]1(COCCN1)CO2 306145418 DYTTYTMRVZMAFR-NSHDSACASA-N 209.220 1.033 0 40 BDAB CC/C=C(\C)C(=O)NC[C@@H](C)N1CCCC1 42506321 BYWSGQIFCQSQOX-YTRUQHMWSA-N 224.348 1.943 0 40 BDAB O=C(Nc1nccs1)C1CCNCC1 19409954 DPZOPKLJXAGNNK-UHFFFAOYSA-N 211.290 1.081 0 40 BDAB in-vitro CCCNC(=O)CSc1ccccc1N 19509024 ZSPOBTZHQRHFCI-UHFFFAOYSA-N 224.329 1.887 0 40 BDAB Cc1ccccc1C(=O)NC1CCN(C)CC1 16580370 RNBKPAXPLSFIBE-UHFFFAOYSA-N 232.327 1.819 0 40 BDAB CO[C@H]1Cn2c(nc3ccccc3c2=O)S1 16971706 UVWCTXLMSGVYFP-SECBINFHSA-N 234.280 1.475 0 40 BDAB CC(C)NC(=O)CN(C)C(=O)c1ccccc1 8353437 GBBJPSDZOBCXFO-UHFFFAOYSA-N 234.299 1.283 0 40 BDAB COCC(=O)Nc1c(F)cccc1F 69418950 MNDHWDQEKPTZLJ-UHFFFAOYSA-N 201.172 1.550 0 40 BDAB Nc1nnc(-c2cnn(C3CCCC3)c2)s1 408717633 LKXKXGDOVKTHIS-UHFFFAOYSA-N 235.316 2.099 0 40 BDAB CC[C@H](C)[C@](C)(O)CNC(=O)[C@@H]1CCCOC1 96437122 BERCWUVYSUSEBW-DMDPSCGWSA-N 243.347 1.326 0 40 BDAB CC[C@@](C)(NCc1cccc(C)c1)C(N)=O 96473694 LRXUMUYRGZLYTP-CYBMUJFWSA-N 220.316 1.739 0 40 BDAB CCn1cc(-c2nnc(N)s2)c(C2CC2)n1 408717596 JQEGAJGKBUVEHL-UHFFFAOYSA-N 235.316 1.881 0 40 BDAB CC(C)OCCCNC(=O)CCCC(=O)O 9762584 NASRJQKRHFMTLE-UHFFFAOYSA-N 231.292 1.173 0 40 BDAB Cn1cncc1CCNC(=O)[C@H]1CC1(C)C 97098134 FRUNELKONVVOEG-SNVBAGLBSA-N 221.304 1.125 0 40 BDAB C[C@H](NC(=O)c1ccco1)c1cnn(C)c1 27919080 LBSJNZHSBIROPW-QMMMGPOBSA-N 219.244 1.504 0 40 BDAB CCC(CC)NC(=O)c1cc(C(=O)OC)no1 95465119 HXNVQXBMQUAPQX-UHFFFAOYSA-N 240.259 1.380 0 40 BDAB CCc1cnc(C)nc1NC[C@H]1CCCNC1 65403387 FRIVSJIELNYEHQ-NSHDSACASA-N 234.347 1.759 0 40 BDAB Cc1ccc2c(c1)[C@]1(COCCN1)CO2 306145777 PTLRHVPAZQAHCU-LBPRGKRZSA-N 205.257 1.203 0 40 BDAB C[C@@H](O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 216345901 WIQBFZSZAPIRSH-HLTSFMKQSA-N 233.283 1.715 0 40 BDAB Cn1nc(-c2ccc(F)cc2)c(C(=O)O)c1N 211401477 DOJCBZAHCGDRHX-UHFFFAOYSA-N 235.218 1.507 0 40 BDAB CC(C)(NC(=O)c1ccc(Cl)cc1)C(=O)O 30954603 UFMSVCROZJXPCF-UHFFFAOYSA-N 241.674 1.933 0 40 BDAB O[C@H](CNC1CCCC1)COC1CCCC1 33866892 QESAJCTXOPNKDA-GFCCVEGCSA-N 227.348 1.839 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1cccnc1Cl 79438978 UIAZELJNOZYLEX-MRVPVSSYSA-N 239.706 1.217 0 40 BDAB COC(=O)CNC(=O)Nc1ccc(Cl)cc1 32500551 XIZMLYUZJIWEPX-UHFFFAOYSA-N 242.662 1.635 0 40 BDAB O=C(O)[C@@H]1CC[C@](O)(c2ccc(F)cc2)C1 217901218 QRXFCLCKMLNFIP-PRHODGIISA-N 224.231 1.898 0 40 BDAB O=C(OCC[C@@H]1CCCNC1)C1CCOCC1 42768823 OKKCNDVZVQQWBC-NSHDSACASA-N 241.331 1.346 0 40 BDAB COc1cccc(N(C)C(=O)c2cnn(C)c2)c1 225888429 QWRHIBALJJNGTO-UHFFFAOYSA-N 245.282 1.705 0 40 BDAB COc1ccc2cc(C(N)=O)c(C)nc2c1 48391199 GVRDXVQZXUJXLA-UHFFFAOYSA-N 216.240 1.651 0 40 BDAB Cc1csc(CNC(=O)c2ccoc2)n1 36648289 PHDVYOMPTGWUPS-UHFFFAOYSA-N 222.269 1.975 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)OC[C@@H]2C)o1 45444949 PRZXELGGUYUWHV-WCBMZHEXSA-N 223.272 1.837 0 40 BDAB CN(C(=O)c1cnsn1)c1ccccc1 47219363 SNJAHKZRKUALMF-UHFFFAOYSA-N 219.269 1.815 0 40 BDAB NC1(c2ccc(Br)c(F)c2)COC1 238563024 YJAQNFRXDXGEQD-UHFFFAOYSA-N 246.079 1.772 0 40 BDAB c1ccc(-c2nc([C@H]3CNCCO3)no2)cc1 95829638 RDHYTNNISFECNB-SNVBAGLBSA-N 231.255 1.398 0 40 BDAB C[C@]1(C(=O)NCc2ncccc2O)C[C@H]1F 335145880 HMDYQAVNHZSTFI-KOLCDFICSA-N 224.235 1.152 0 40 BDAB CCOC(=O)Cn1nccc1Br 95094220 WUNNMSBENQITPC-UHFFFAOYSA-N 233.065 1.209 0 40 BDAB CO[C@H]1C[C@@H]2CN(C(=O)C(C)(C)OC)C[C@@H]2C1 257206850 BFDFSYFMGKFSRS-URLYPYJESA-N 241.331 1.295 0 40 BDAB CCN1CCC[C@H]1c1n[nH]c2c1[C@H](N)CCC2 252486467 KKBBBUBRGOOPKF-KOLCDFICSA-N 234.347 1.903 0 40 BDAB CC(C)[C@H](Cn1cncn1)NC(=O)c1ccco1 575616844 NIVJTIREXFIYMH-JTQLQIEISA-N 248.286 1.326 0 40 BDAB Cc1oncc1CNC(=O)Cc1ccc(F)cc1 575606161 SJACTBKFXQTTLQ-UHFFFAOYSA-N 248.257 1.981 0 40 BDAB C[C@H](NC[C@@H]1CCCCO1)[C@@H](C)n1cccn1 69818177 BSMBSVRSKVHRJM-XQQFMLRXSA-N 237.347 1.991 0 40 BDAB Cc1ccc(CCNC(=O)[C@@H]2CCCO2)cn1 78638341 QNPRHWUZGQTVQF-LBPRGKRZSA-N 234.299 1.228 0 40 BDAB COc1ncnc(N)c1CNC1CCCCC1 83915161 DJROMJRROBLWON-UHFFFAOYSA-N 236.319 1.490 0 40 BDAB C[C@H](NCc1ccsc1)C(=O)N(C)C 36794051 YWIIZERPRIACPN-QMMMGPOBSA-N 212.318 1.314 0 40 BDAB Cn1ncnc1NCc1cc(F)cc(F)c1 97147932 HJLDPKOUPWDERW-UHFFFAOYSA-N 224.214 1.705 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)CC)C1 5593191 VORBWSQBONXIFR-MNOVXSKESA-N 241.331 1.834 0 40 BDAB CC(C)(C)OC[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12 218783691 UUESWEJJLSMKFT-IEBDPFPHSA-N 242.315 1.911 0 40 BDAB CN(CCO)C(=O)Nc1ccc(F)cc1 6638065 AYVPWFWYTYYGMU-UHFFFAOYSA-N 212.224 1.282 0 40 BDAB O=C(Sc1ccccn1)c1ccc(=O)[nH]c1 5387770 LFZFGRFWWPOFEH-UHFFFAOYSA-N 232.264 1.702 0 40 BDAB Cc1nn(CN(C)C)c(=O)c2ccccc12 5537955 PGTOREPGBZHTFU-UHFFFAOYSA-N 217.272 1.224 0 40 BDAB CCNC(=O)CCCOc1ccccc1 14400147 OPGJSCHYYLJACW-UHFFFAOYSA-N 207.273 1.982 0 40 BDAB C/C=C\[C@H](C)C1(CCC)C(=O)NC(=O)NC1=O 16927139 FKUZMHMHFFKCDT-HORMHSFOSA-N 238.287 1.351 0 40 BDAB CCNC(=O)[C@H](C)Oc1cccc(N)c1 20388323 AACWDPMOHUYSJQ-QMMMGPOBSA-N 208.261 1.172 0 40 BDAB Cc1cc(=O)n(Cc2ccccc2)cn1 73690094 DIKLZNPTISSHJX-UHFFFAOYSA-N 200.241 1.600 0 40 BDAB CCOC(=O)NCc1ccc2c(c1)OCO2 32088 ILXSYTDOCLJIAA-UHFFFAOYSA-N 223.228 1.661 0 40 BDAB Nc1nnc(-c2cnn(-c3ccccc3)c2)o1 20216108 UFAYXMSSZGXPHZ-UHFFFAOYSA-N 227.227 1.505 0 40 BDAB in-vitro COCCSCC(=O)N1C[C@H](C)C[C@@H](C)C1 40505949 UHLLEYBKFRZKRX-GHMZBOCLSA-N 245.388 1.871 0 40 BDAB CCc1nnc(CN[C@H](C)Cn2cc(C)cn2)o1 69531938 AHDUEPAZFBNJMG-SNVBAGLBSA-N 249.318 1.315 0 40 BDAB CCS(=O)(=O)Nc1ccccc1O 364171 GLTDWYHMWAFJKN-UHFFFAOYSA-N 201.247 1.154 0 40 BDAB CC(C)(C)CC(=O)N1CC[C@@H]2CNC[C@@H]21 77452053 ASNLBQCBENOERA-ZJUUUORDSA-N 210.321 1.243 0 40 BDAB O=C1[C@@H]2CCSCN2C(=O)N1c1ccccc1 1588644 MCAPLTNKUWRKLH-JTQLQIEISA-N 248.307 1.918 0 40 BDAB C[C@@H](CC(N)=O)NC[C@@H](C)c1ccccc1 78739030 KLPTWIHQIKNYJX-MNOVXSKESA-N 220.316 1.644 0 40 BDAB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1c1nccs1 3913173 BJRMROHFZNCHNQ-KZVJFYERSA-N 248.307 1.679 0 40 BDAB CNC(=O)Nc1nsc(SC)n1 4290484 IHVNMMQCYLOLEE-UHFFFAOYSA-N 204.280 1.011 0 40 BDAB Cn1cc(CCNC(=O)Nc2ccncc2)cn1 46993973 MZSZWVNIZHGFQZ-UHFFFAOYSA-N 245.286 1.179 0 40 BDAB CNCc1ccc(Cn2ccnc2)cc1 12370279 NQYIUMFIFGLIIN-UHFFFAOYSA-N 201.273 1.651 0 40 BDAB in-vitro COC1CCN(C(=O)C2CCCC2)CC1 53885206 BHDVCRSNDBWZFV-UHFFFAOYSA-N 211.305 1.814 0 40 BDAB CCOC(=O)[C@H](C)n1ccc(C2CC2)n1 12396144 ITNQRPWZGLPLJB-QMMMGPOBSA-N 208.261 1.885 0 40 BDAB N=C(N)NCC12CC3CC(CC(C3)C1)C2 69656030 GAYYIZMRYZOIJI-UHFFFAOYSA-N 207.321 1.686 0 40 BDAB COCCNC(=S)c1ccc(O)cc1 9188152 GSIVABYRGORLMF-UHFFFAOYSA-N 211.286 1.304 0 40 BDAB CCN(CC)C(=O)[C@@H](C)Nc1cnn(CC)c1 97139914 XYKSLOXCGGPMHG-SNVBAGLBSA-N 238.335 1.572 0 40 BDAB C[C@@H]([C@@H](C)N[C@H]1C[C@@H](C)OC1=O)n1cccn1 106668587 XLRCKWRJQOSDJY-ZNSHCXBVSA-N 237.303 1.126 0 40 BDAB CCc1sc(C(=O)NCCCO)cc1C 35109420 QFUJMOGIJKULFO-UHFFFAOYSA-N 227.329 1.731 0 40 BDAB COc1c(F)ccc(F)c1CC(=O)O 108376481 LUYHAKOVGQLINL-UHFFFAOYSA-N 202.156 1.601 0 40 BDAB Cc1cccc(CN2C[C@H]3[C@H](N(C)C)[C@H]3C2)n1 107253822 AHVXPEUFMDJJBF-WDNDVIMCSA-N 231.343 1.382 0 40 BDAB C[C@H](NC(=O)/C=C/C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2 107906795 WQGNQWAISCVIII-LYOZZVMASA-N 237.299 1.568 0 40 BDAB Cc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)on1 27878409 QABNDJMDLLAKJK-RKDXNWHRSA-N 224.260 1.280 0 40 BDAB COC[C@@H](C)NC(=O)Nc1ccc(F)cc1 12864971 SGHWOSGRAMTPLZ-MRVPVSSYSA-N 226.251 1.982 0 40 BDAB Cc1nnc(NC(=O)c2ccc(F)cc2F)o1 13097868 GFBATPWHNVKQDB-UHFFFAOYSA-N 239.181 1.909 0 40 BDAB CCC(=O)NCC(=O)Nc1c(C)cccc1C 13019555 DZSUIQZCFXRXJL-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB Cc1csc(NC(=S)NC(=O)C2CC2)n1 13011621 HSCIUGOPKPVPQX-UHFFFAOYSA-N 241.341 1.675 0 40 BDAB C[C@@H]1CN(C(=O)c2cnsn2)CC(C)(C)O1 49179848 SGSVNHYHPXGDNB-SSDOTTSWSA-N 241.316 1.178 0 40 BDAB O=C(O)c1cc(F)cc(O)c1Br 306870256 SVUBWBNLGSCMJT-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB C/C(=C\COc1ccc(CCCO)cc1)CO 14504838 GAXDMZRXKOERED-XYOKQWHBSA-N 236.311 1.929 0 40 BDAB biogenic CSc1nnc2n(C)c(=O)c3ccccc3n12 8353317 RVKRBBUWGJKZOW-UHFFFAOYSA-N 246.295 1.303 0 40 BDAB CCn1cc(CNCc2ccn(C)n2)c(C)n1 20349805 SZKUFHATVCOSIC-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB CCOc1ccc(F)c(C(N)=O)c1F 71867315 CNQRSQFCHZMZTD-UHFFFAOYSA-N 201.172 1.462 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@@H]2C(=O)O 96988276 AKVVYXLGIYZXKV-DJLDLDEBSA-N 241.287 1.574 0 40 BDAB CCc1ccc(C(=O)Nc2cccn(C)c2=O)o1 72283504 KFISVDLUSXNGAI-UHFFFAOYSA-N 246.266 1.793 0 40 BDAB CC(C)Oc1ccccc1C(=O)Nc1nnn[nH]1 72290219 ZFNIDPRKDHUMBC-UHFFFAOYSA-N 247.258 1.239 0 40 BDAB CCNC(=O)NCCOC(=O)C[C@H](C)C1CC1 84791086 ZVRZRWVVUKTMIG-VIFPVBQESA-N 242.319 1.285 0 40 BDAB CCCCOCC(=O)N[C@](C)(CCC)C(=O)O 95424459 JTCLXJIAOZGIHO-GFCCVEGCSA-N 245.319 1.563 0 40 BDAB NC(=O)COc1ccnc2c(F)ccc(F)c12 64875192 KSXOXBYSTGBFQM-UHFFFAOYSA-N 238.193 1.377 0 40 BDAB CCCN(CCC)C(=O)NC(=O)C(F)(F)F 28628241 QMNQFOMNUMUSQP-UHFFFAOYSA-N 240.225 1.907 0 40 BDAB CCc1nnn(-c2ccccc2)c1C(=O)O 39102003 LVLXNUDGCDGUMH-UHFFFAOYSA-N 217.228 1.528 0 40 BDAB Nc1ccn(Cc2cccc(F)c2F)n1 37418763 DDBZXFPNAZLLRB-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB CCn1nc(C)cc1NC(=O)CCCC(=O)O 32610700 ATLICPDNGPAAIJ-UHFFFAOYSA-N 239.275 1.405 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1 34431805 GFYPGLIUERDLAW-VIFPVBQESA-N 222.263 1.260 0 40 BDAB N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccco1 72227216 ZQPGBXZKMDIHCU-VXGBXAGGSA-N 246.241 1.834 0 40 BDAB O=C(NC[C@H]1CCCN1)c1cccnc1Cl 79439213 BXCGNNRVCIBXLJ-MRVPVSSYSA-N 239.706 1.217 0 40 BDAB CN(C)[C@H](CO)c1c(F)cccc1F 70452995 JIRIBMJWIBYWCS-SECBINFHSA-N 201.216 1.560 0 40 BDAB CNC(=O)[C@]1(CCCc2ccncc2)CCCN1 72344215 WOPJYDCUIBSSRT-AWEZNQCLSA-N 247.342 1.273 0 40 BDAB O=S1(=O)Cc2cc(Cl)ccc2N1 38540461 ZOQPCTNXWYKEAN-UHFFFAOYSA-N 203.650 1.595 0 40 BDAB Cc1ccccc1-n1cc2cnnc(O)c2n1 75149077 VOHCUGGUVMVSPZ-UHFFFAOYSA-N 226.239 1.830 0 40 BDAB CC[C@H](O)c1ccc(N2CCN(C)CC2)nc1 72225527 FHCDVHLFHVUGOU-LBPRGKRZSA-N 235.331 1.277 0 40 BDAB O=C(N1CCNCC1)N1CCc2ccccc21 41257447 PQUMAVHFNIHZNK-UHFFFAOYSA-N 231.299 1.074 0 40 BDAB CCC(=O)c1cnc(N2CCNCC2)c(C)c1 72222531 XBWYSLVXQKCLQQ-UHFFFAOYSA-N 233.315 1.392 0 40 BDAB Cc1cc(C(=O)c2ccc(C(=O)O)o2)nn1C 85392843 SLDNMQZNDQAORL-UHFFFAOYSA-N 234.211 1.251 0 40 BDAB O=C(O)c1cnn(-c2ccncc2)c1C(F)F 61630055 GNQUJNVVPIWUBU-UHFFFAOYSA-N 239.181 1.903 0 40 BDAB in-vitro C[C@H](Cc1ccsc1)NS(C)(=O)=O 48840815 DNWWFXDBDABPQW-SSDOTTSWSA-N 219.331 1.228 0 40 BDAB O=C(c1ccc[nH]1)N1CCOC2(CCCC2)C1 89767963 QEOWORMTRRUNEE-UHFFFAOYSA-N 234.299 1.800 0 40 BDAB CCOC(=O)c1ccc(C=O)c(OC)c1 139107390 CAAUHHUAMNDRFT-UHFFFAOYSA-N 208.213 1.684 0 40 BDAB CCCNCc1cnc(N2CCCC2)nc1 48326617 JJTFFDDFGYMSAN-UHFFFAOYSA-N 220.320 1.576 0 40 BDAB Cc1ccsc1C(=O)N(C)S(C)(=O)=O 83767308 GYJQJZFJEJIUBM-UHFFFAOYSA-N 233.314 1.088 0 40 BDAB CS[C@H](C)C(=O)Nc1cc(C)no1 47895791 PJKHYOMFRVYVIG-ZCFIWIBFSA-N 200.263 1.673 0 40 BDAB CCOc1ccc(C(=O)O)c(Cl)n1 149022456 FTCTXDSUFSZZRX-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB O=C1C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)C2=O 98090362 MDUBSGPAIQUGGK-BETUJISGSA-N 243.306 1.667 0 40 BDAB CO[C@@H](CNS(C)(=O)=O)c1ccccc1C 96105051 MEYGOWPAZYWFKO-NSHDSACASA-N 243.328 1.232 0 40 BDAB CCN1CCC[C@@H](CNCc2c[nH]nc2C)C1 97160167 GNLAAPMTRFBZII-LBPRGKRZSA-N 236.363 1.540 0 40 BDAB CCO[C@@H]1C[C@@H](NC(=O)[C@@H]2CCCO2)C1(C)C 96414167 NASQWOMWWDXZKG-HBNTYKKESA-N 241.331 1.485 0 40 BDAB COc1ccc(-c2n(O)cc[n+]2[O-])cc1 95116249 VHTLSIQJZSHSGE-UHFFFAOYSA-N 206.201 1.034 0 40 BDAB CN1C[C@@H]2CN(CC(=O)O)C[C@H]2c2ccccc21 96251748 JESLXNYRIWACKJ-ZYHUDNBSSA-N 246.310 1.236 0 40 BDAB CCOC(=O)/C=C1\C[C@H]2CCCCN2O1 96526929 VCDVRBBSGAUCRC-NCXKZPMSSA-N 211.261 1.623 0 40 BDAB CC1(COc2ccc(CN)cc2F)COC1 98214144 RJJIBHWIUROUCJ-UHFFFAOYSA-N 225.263 1.700 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccncc3)CC[C@H]2O1 96043553 BVUJIIFGJGXBEX-WCFLWFBJSA-N 246.310 1.721 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@@H](N)C2 256052930 PFWPGTVCPOJKKL-AATLWQCWSA-N 226.320 1.637 0 40 BDAB CC(C)n1nccc1CNCc1ccn(C)n1 256052375 NBNISAKAMYYBCH-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB Cc1c[nH]nc1[C@@]1(C)CN(CC(C)C)CCO1 257267988 MJUITYRJHDJGAI-CYBMUJFWSA-N 237.347 1.922 0 40 BDAB CNC(=O)C1(Cc2ccc(F)cc2)CC1 275637338 AEFHUGIWPWNNQF-UHFFFAOYSA-N 207.248 1.894 0 40 BDAB CN[C@H](C(=O)O)c1cc(F)c(F)c(F)c1 62712920 MLMJUJYCLGOHGV-QMMMGPOBSA-N 219.162 1.449 0 40 BDAB in-vitro O=C(N[C@H](c1nnn[nH]1)C1CC1)c1ccccc1 68575838 YSMJJYHSLAYXNI-JTQLQIEISA-N 243.270 1.081 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H](N)C2(CCC2)C1 82359774 LAGSKIGKSYCEMD-SECBINFHSA-N 226.320 1.735 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CNC[C@H]1C[C@H](F)C2 168661822 SDKJKWIPIMWOFN-VDDIYKPWSA-N 244.310 1.601 0 40 BDAB CCCCC(=O)NC1(C(=O)O)CCCC1 36924589 HPHUHSPLHSCYJB-UHFFFAOYSA-N 213.277 1.690 0 40 BDAB c1ccc(-c2noc(N3CCNCC3)n2)cc1 196209146 DQOYFRBJFVVLES-UHFFFAOYSA-N 230.271 1.146 0 40 BDAB CCCNC(=O)C1(c2ccc(N)cc2)CC1 163002716 FQPOIDPWCHZMJY-UHFFFAOYSA-N 218.300 1.827 0 40 BDAB O=C(Nc1ccccc1F)c1cc(O)ncn1 225523278 NJNSNKMGDVTRIC-UHFFFAOYSA-N 233.202 1.574 0 40 BDAB Cn1ncc2cc(-c3cc(N)on3)ccc21 258032053 KIADRYUXERUVKQ-UHFFFAOYSA-N 214.228 1.811 0 40 BDAB O=C(O)/C=C\C(F)(F)Br 33364657 HKQNBPWCRLEJGN-UPHRSURJSA-N 200.966 1.615 0 40 BDAB O=C(/C=C\c1ccccc1)NN1CCOCC1 12417012 AYURUCWKJPCEBF-SREVYHEPSA-N 232.283 1.063 0 40 BDAB Nc1ccc(-n2nc3ccccc3n2)c(O)c1 5338699 HTHYXHBXLIRCRS-UHFFFAOYSA-N 226.239 1.708 0 40 BDAB COc1cccc(CN2C(=O)CC[C@@H]2C(=O)O)c1 11727222 SONSMDNWEQGCHD-LLVKDONJSA-N 249.266 1.271 0 40 BDAB Cc1nc2ccccc2nc1C(N)=S 16265096 XMMLAQWMBRTGOF-UHFFFAOYSA-N 203.270 1.572 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](CNN)C1 19171682 FAGFXIOUGSHTRP-VIFPVBQESA-N 229.324 1.097 0 40 BDAB Cc1cc(Br)cnc1OC1COC1 165602264 MOLQSQJTXFKRQB-UHFFFAOYSA-N 244.088 1.930 0 40 BDAB Cc1cc(-c2ccnn2C)nc([C@H]2CCCN2)n1 205695692 HDOXFZPEYYPHMA-SNVBAGLBSA-N 243.314 1.610 0 40 BDAB Cc1ccc(O[C@H](C)C(=O)N2CCC2)cc1 12926201 NVOUGLLNFQLWHS-LLVKDONJSA-N 219.284 1.995 0 40 BDAB CNc1ncccc1[C@H]1C[C@@H](NC(C)=O)CCO1 953032450 PZPYYROMCQUBMJ-CMPLNLGQSA-N 249.314 1.480 0 40 BDAB c1cncc(COC[C@@]23CCC[C@@H]2CNC3)c1 306132929 LWPNBVADWRJZTQ-KGLIPLIRSA-N 232.327 1.988 0 40 BDAB CCC[C@@](C)(CO)COC(=O)NC(C)C 5840055 CYKYMRWEPMUFSS-NSHDSACASA-N 217.309 1.920 0 40 BDAB in-vitro Cc1nn(C)cc1C(=O)CC(=O)C(F)F 100497203 LSJYQWHOOBBGSN-UHFFFAOYSA-N 216.187 1.136 0 40 BDAB Cc1ccc(OC[C@@H]2CCC(=O)N2)nc1 585654943 NZTWQVMOEKZFMF-VIFPVBQESA-N 206.245 1.047 0 40 BDAB O=C(C[C@H]1C=CCC1)NCCNc1ncccn1 40088537 WIQNYTZMOJBXOP-NSHDSACASA-N 246.314 1.361 0 40 BDAB c1cncc(CNCc2nnc3ccccn23)c1 20185338 PUBMQHAXWFBCNB-UHFFFAOYSA-N 239.282 1.414 0 40 BDAB O=C(NCc1cc[nH]n1)c1ccc(Cl)cc1 20607385 HUVDBABIPILCGP-UHFFFAOYSA-N 235.674 1.993 0 40 BDAB CC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1 332322 JDXLEIIPVDNEHV-UHFFFAOYSA-N 233.223 1.265 0 40 BDAB CCc1ccc(CNC2=NCCN2)cc1 69703500 ROJKOSPCRUSYDY-UHFFFAOYSA-N 203.289 1.298 0 40 BDAB CCCCC[C@@H](CC(=O)O)[C@H](N)C(=O)O 1631057 MFDCZCJGNDQUIM-CBAPKCEASA-N 217.265 1.070 0 40 BDAB CCCCO[C@H]1CC[C@H]1S(=O)(=O)CC 1679053 HMOXAKDKMKPIIL-VHSXEESVSA-N 220.334 1.769 0 40 BDAB CCCC(=O)O[C@H]1C[C@@H]1C(=O)OCC 1681272 XBJSMEDPGHNCRI-YUMQZZPRSA-N 200.234 1.281 0 40 BDAB O=C(OCCNc1cccnn1)c1ccsc1 79064930 IGBZDLQRWMPWLR-UHFFFAOYSA-N 249.295 1.807 0 40 BDAB OCCCNc1ncnc2ccc(F)cc12 41470951 HALMXUKWVSKZSB-UHFFFAOYSA-N 221.235 1.563 0 40 BDAB CCN1C(=O)/C(=C/c2ccc(C)o2)NC1=S 578596 HCCYRMQPLZEWTM-TWGQIWQCSA-N 236.296 1.666 0 40 BDAB CN(C)[C@@H](CN)c1ccc(F)c(F)c1 22165276 AULCFBIWGKOTRZ-JTQLQIEISA-N 200.232 1.526 0 40 BDAB CCc1nsc(NC[C@@H]2CCC[C@@H]2O)n1 84234132 OKICPNUSJHTPID-YUMQZZPRSA-N 227.333 1.673 0 40 BDAB C[C@H]1CN(c2nc3ccccc3o2)CCN1 52783539 FVBZBZHIBVATEE-VIFPVBQESA-N 217.272 1.626 0 40 BDAB Cc1ccc(CNC(=O)c2cnc(C)cn2)cn1 47557037 ZTFCJJPYVSGRTH-UHFFFAOYSA-N 242.282 1.418 0 40 BDAB Cc1ccc(C[C@H]2SC(=O)NC2=O)cc1 1453012 AUTCHGUUOVSZOZ-SECBINFHSA-N 221.281 1.889 0 40 BDAB COc1cc(OC)cc([C@H]2C[C@@H]2CN)c1 54586906 LGXSZDLANONVOM-BXKDBHETSA-N 207.273 1.766 0 40 BDAB Cc1ccc(C(=O)Nc2cnn(C)c2)n1C 25307611 CAOXPRPXGFIYMT-UHFFFAOYSA-N 218.260 1.319 0 40 BDAB CCNC(=O)N1CCc2ccc(N)cc21 34978061 KGTBVPUDYLTAHD-UHFFFAOYSA-N 205.261 1.361 0 40 BDAB in-vitro Cc1nc2c(n1CC(=O)O)C[C@H]1[C@@H]2C1(C)C 20528671 WSELKQVBCBLZJE-XVKPBYJWSA-N 220.272 1.572 0 40 BDAB FC(F)(F)c1ccnc(-n2cccn2)n1 44676242 YLOOJFWYOHKASQ-UHFFFAOYSA-N 214.150 1.681 0 40 BDAB CC[C@H](C)NC(=O)/C=C\C(=O)N[C@@H](C)CC 104185581 GHAWCKLCPDZIKY-OWSSEVEYSA-N 226.320 1.372 0 40 BDAB CCOC(=O)C1(C(=O)O)CC(F)(F)C1 117657915 XVFDTXYSPJXFLD-UHFFFAOYSA-N 208.160 1.050 0 40 BDAB O=C(NCCCO)c1cc(F)cc(F)c1 28210838 VOFFFUXODPDYMP-UHFFFAOYSA-N 215.199 1.077 0 40 BDAB Cc1ccsc1C(=O)N1CC[C@H](O)C1 61704526 PANYDEAFOFBTLE-QMMMGPOBSA-N 211.286 1.263 0 40 BDAB CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C 22011480 PDQANZVZHPLKDA-ZJUUUORDSA-N 228.336 1.994 0 40 BDAB COc1ccc([C@@H]2C[C@]2(CN)CO)cc1OC 62713405 AWXFMNQIYDUJFS-GWCFXTLKSA-N 237.299 1.129 0 40 BDAB C[C@@H]1C[C@H](OC(=O)COC2CCCC2)C(=O)O1 84686043 ANDJKRYSMKNNDN-SCZZXKLOSA-N 242.271 1.193 0 40 BDAB NC(=O)C1CCN(C(=O)[C@@H]2CC=CCC2)CC1 12878686 CCPIUWPDNBVWJB-LLVKDONJSA-N 236.315 1.067 0 40 BDAB COC(=O)/C=C/c1ccc(NC(C)=O)cc1 12972006 NVPUAPCWSYBSQR-VMPITWQZSA-N 219.240 1.831 0 40 BDAB N[C@H](c1cccc2ccccc12)[C@@H](O)C(=O)O 8700669 JWGUPWBKDSQFQO-VXGBXAGGSA-N 231.251 1.285 0 40 BDAB CCC(=O)c1ccc(S(C)(=O)=O)cc1 4186911 RYSJFJGVYRUSBT-UHFFFAOYSA-N 212.270 1.683 0 40 BDAB CCOc1cc2c(cc1CN)O[C@H](C)C2 4207018 GFCXVYPLOCEWFJ-MRVPVSSYSA-N 207.273 1.867 0 40 BDAB in-vitro Cc1ccc(Cc2nnc(S)[nH]2)cc1 6522527 YLKFBMUHZZLZOT-UHFFFAOYSA-N 205.286 1.993 0 40 BDAB C[C@H]1CCCN(C(=O)[C@@H]2CCCCN2)C1 19412104 LBUYTNUCAWAENU-QWRGUYRKSA-N 210.321 1.387 0 40 BDAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(C)C 7212631 HOZNEKKUBZOBEY-ZETCQYMHSA-N 246.332 1.614 0 40 BDAB Cc1nn(C(C)(C)C)c(=O)n1CC1CCC1 96009531 XFOPNDQUXWNDMR-UHFFFAOYSA-N 223.320 1.908 0 40 BDAB Cc1ccnc(NC(=O)Nc2cn[nH]c2)c1 96010658 WWENPSFKZQZIKG-UHFFFAOYSA-N 217.232 1.757 0 40 BDAB CCN(CC(N)=O)[C@@H](C)c1cccc(OC)c1 71793094 ZDKJMUIZUSESQW-JTQLQIEISA-N 236.315 1.563 0 40 BDAB Nc1n[nH]c2nc3ncc(Cl)cc3cc12 71788981 DGSFHRRSHWRNKI-UHFFFAOYSA-N 219.635 1.742 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 22124475 UEVJVCBXNXPAJJ-LLVKDONJSA-N 247.294 1.911 0 40 BDAB C1C2CC3CC1CC(c1nnn[nH]1)(C2)C3 19957602 OBWRBAQXRLLXFR-UHFFFAOYSA-N 204.277 1.668 0 40 BDAB Cc1ccc([C@H](C)[C@H](O)C(=O)NC(C)C)cc1 95406684 HMAWEVFGBHZJCL-AAEUAGOBSA-N 235.327 1.984 0 40 BDAB Cc1ccnc(N[C@@H]2C=C[C@H](CO)C2)n1 95406849 AAAVXAAQUVMDSW-VHSXEESVSA-N 205.261 1.134 0 40 BDAB CCCCNC(=O)NCC1([C@H](O)C(C)C)CC1 95986542 NQOGXDXUCOKUNZ-LLVKDONJSA-N 242.363 1.883 0 40 BDAB CC(C)=CC(=O)n1nc(N)nc1SC(C)C 75110986 XCSDHMFSKNQUPE-UHFFFAOYSA-N 240.332 1.967 0 40 BDAB Cn1ncnc1NC(=O)[C@@H]1C[C@H]1c1ccco1 89741182 TWWVCLVGARLOPJ-HTQZYQBOSA-N 232.243 1.150 0 40 BDAB CCCC1(CNC(=O)N[C@@H](C)COC)CC1 89949864 PJZSKTGCPYBLNF-JTQLQIEISA-N 228.336 1.901 0 40 BDAB CC(C)c1ccc(CN2CCNC(=O)C2)cc1 7843999 LBKLZBLTQFGXJL-UHFFFAOYSA-N 232.327 1.742 0 40 BDAB COC(=O)c1cc2c(=O)n(C)ccc2nc1C 38784119 ZWIAXXFTWJFMJL-UHFFFAOYSA-N 232.239 1.029 0 40 BDAB biogenic Cc1cnc(Cl)nc1-c1ncnn1C 36719727 RZXPZHMUPMCMEW-UHFFFAOYSA-N 209.640 1.234 0 40 BDAB Cc1cc(N2CCN(C)CC2)ncc1[C@@H](C)N 72223607 BDVJQTINQLSCCO-LLVKDONJSA-N 234.347 1.162 0 40 BDAB Cc1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)o1 37410315 BSNKVZSZJNIZDE-MLRMMBSGSA-N 249.266 1.677 0 40 BDAB O=C(O)C(=O)c1c[nH]c2nc(Cl)ccc12 72323936 CMXMHPLAGXRIMB-UHFFFAOYSA-N 224.603 1.484 0 40 BDAB Cc1nc([C@H]2CCCN2)nc2c1CCC(=O)N2C 72352949 ZRPPUBSXLZJVKP-SNVBAGLBSA-N 246.314 1.119 0 40 BDAB CN(CCn1ccnn1)c1ccccc1 128074734 JRPFUSMUDPNMLH-UHFFFAOYSA-N 202.261 1.415 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N(C)C)cc1 32971897 RFACCMFNOXHUIL-BXKDBHETSA-N 246.310 1.983 0 40 BDAB Cc1cc(N2CCCCC2)ncc1CCO 72223512 BQPNHIIEYCMAGN-UHFFFAOYSA-N 220.316 1.915 0 40 BDAB CN1C(=O)CCc2cc(OCCC(=O)O)ccc21 218785769 LXJVECSEQAFVJO-UHFFFAOYSA-N 249.266 1.449 0 40 BDAB C1CCN2CCC[C@@H](CN3CCNCC3)[C@H]2C1 72323952 QROOVRUKCMDFKC-UONOGXRCSA-N 237.391 1.156 0 40 BDAB biogenic CC(=O)N1CCC[C@@H](c2nc(C)cc(C)n2)C1 72381540 OZULADWWTCVNNA-GFCCVEGCSA-N 233.315 1.819 0 40 BDAB COCC(=O)N1CCC(c2n[nH]cc2C)CC1 72357138 ALCIWIXIBJNJBB-UHFFFAOYSA-N 237.303 1.071 0 40 BDAB CNC[C@@H]1CCCN1c1noc(C(C)(C)C)n1 521218300 VXSGLRKUTDXNMQ-VIFPVBQESA-N 238.335 1.555 0 40 BDAB Nc1nc(-c2ccoc2)c2nc[nH]c2n1 32517962 IFCCEDIESJJCBE-UHFFFAOYSA-N 201.189 1.195 0 40 BDAB C[C@@H](c1ccc(F)cc1)N(C(=O)CN)C1CC1 79421202 XYGUUUJMNWHOHC-VIFPVBQESA-N 236.290 1.836 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCCOCC1CC1 61554017 NZBVEIRSFYYKTR-MWLCHTKSSA-N 211.305 1.575 0 40 BDAB C[C@H](N)C(=O)NCc1c[nH]c2ccccc12 83349002 BHTBDELQFFBPPZ-QMMMGPOBSA-N 217.272 1.131 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(Cc2ccsc2)C1 44676302 KHSAVTUDWAUDRS-MRVPVSSYSA-N 225.269 1.181 0 40 BDAB CCCS(=O)(=O)N1CCCC[C@@H]1CC 45929205 LBLQHMYDBVXJDA-JTQLQIEISA-N 219.350 1.991 0 40 BDAB COCCCNCc1cccn1CCOC 223678441 HZQZJIQRVZACPD-UHFFFAOYSA-N 226.320 1.261 0 40 BDAB O=C(O)CCCc1nc2c([nH]1)CCCC2 76122245 AJAVJANHANNQGS-UHFFFAOYSA-N 208.261 1.696 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1nc2ccccc2n1C 40465452 KTDYAJLGBVLDJM-UWVGGRQHSA-N 243.310 1.846 0 40 BDAB C[C@H]1CN(C(=O)c2cnsn2)C[C@H](C)S1 89937087 XRSUWNZYAJADMB-BQBZGAKWSA-N 243.357 1.504 0 40 BDAB CNC(=O)c1cc(N)c(NC2CC2)cc1Cl 225729743 JGKXVBXWTFSABP-UHFFFAOYSA-N 239.706 1.856 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3CCN[C@H]3C2)cc1 96054060 QPAYCJCPALCYQB-OLZOCXBDSA-N 230.311 1.429 0 40 BDAB Cc1noc(C)c1CN1C[C@]2(CCNC2)CC1=O 96077603 SAJOWCGDAPLQGJ-CYBMUJFWSA-N 249.314 1.003 0 40 BDAB O=C1Nc2c(F)cccc2CC12CCNCC2 98214109 XGEWHTPNCHVDPE-UHFFFAOYSA-N 234.274 1.690 0 40 BDAB COc1ccc(CNc2nnc(N)[nH]2)cc1OC 90671152 QRQPICVTDGAUGX-UHFFFAOYSA-N 249.274 1.016 0 40 BDAB Cc1cc2ccc(F)cc2c(=O)n1CC(=O)O 96509499 HZFIHTLYZCKWLP-UHFFFAOYSA-N 235.214 1.534 0 40 BDAB COc1ccc(COC(=O)C2CCC2)cn1 96442969 BVMNSEFEXLUCIN-UHFFFAOYSA-N 221.256 1.934 0 40 BDAB O=C(C[C@H]1CCCNC1)OCC(F)(F)F 96510326 UGBHFOWBTIOKRK-SSDOTTSWSA-N 225.210 1.482 0 40 BDAB Cc1cccc([C@H]2CCCN2CC(N)=O)c1C 98013275 IVIOGHHJUOEXIP-CYBMUJFWSA-N 232.327 1.926 0 40 BDAB CN(C)C(=O)c1ccnc(OC(F)F)c1 336238638 GCTJTICVCQAUJN-UHFFFAOYSA-N 216.187 1.385 0 40 BDAB O=Cc1cn(Cc2cccc(F)c2)nn1 85271586 WLBIQNFRGZQOIS-UHFFFAOYSA-N 205.192 1.278 0 40 BDAB C(=C\c1ccccc1)\CN1CCNCC1 22864147 WGEIOMTZIIOUMA-DAXSKMNVSA-N 202.301 1.605 0 40 BDAB COc1ccc(OCCNC(C)=O)c(Cl)c1 226795771 DZZHFSNITPJRIB-UHFFFAOYSA-N 243.690 1.864 0 40 BDAB O=C(O)[C@H](O)Cc1cccc(Br)c1 32101925 OFYPQDRVYPCUPM-MRVPVSSYSA-N 245.072 1.437 0 40 BDAB O=C(NC[C@]1(O)CCOC1)Nc1cccs1 390831113 PRCOIJMLTCWNTA-SNVBAGLBSA-N 242.300 1.021 0 40 BDAB N[C@H](C(=O)OCc1ccccc1)C1CC1 54523998 NDUPTNITUSFMPF-NSHDSACASA-N 205.257 1.467 0 40 BDAB C[C@H](O)c1cn(-c2ccc(F)cc2)nn1 72155579 NIYFBLZUNHUHEM-ZETCQYMHSA-N 207.208 1.460 0 40 BDAB C=CC(=O)N1CCN(C)c2ccccc21 82605120 YSWGCWCSANNJKE-UHFFFAOYSA-N 202.257 1.655 0 40 BDAB c1ccc(-c2cnc(N3CCOCC3)nc2)nc1 1250511473 SGHJPUSUTAIPRU-UHFFFAOYSA-N 242.282 1.375 0 40 BDAB O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1 39273950 CPBWKVACBJABJR-GZMMTYOYSA-N 206.197 1.114 0 40 BDAB Cc1cnn(-c2cc3c(nn2)CCOC3)c1 1888860007 MJYXPKZJHKHZNU-UHFFFAOYSA-N 216.244 1.043 0 40 BDAB CC(C)N1CCN(c2cnccn2)CC1 116984033 SVMQCGQXVGRRLQ-UHFFFAOYSA-N 206.293 1.007 0 40 BDAB CCCCNC(=O)c1ccc(O)cc1O 5419825 MERMHIGPGSLMMG-UHFFFAOYSA-N 209.245 1.628 0 40 BDAB NCCCS(=O)(=O)c1ccc(Cl)cc1 11896963 LFXXEVBQYCEFHK-UHFFFAOYSA-N 233.720 1.463 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccccn1 17780077 VOMLWUQRCXRNBP-QCMRWSPLSA-N 240.262 1.393 0 40 BDAB O=C(NC[C@@H]1CCCNC1)c1cccc(F)c1 19401570 IETMNQUJLDBSQH-SNVBAGLBSA-N 236.290 1.555 0 40 BDAB c1nc(C[C@@H]2CCCNC2)cc(-c2ncc[nH]2)n1 205687460 WGYVMTAZPVKFNP-JTQLQIEISA-N 243.314 1.409 0 40 BDAB NC(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1 2665019 INYXEOGZMNJAKS-ONEGZZNKSA-N 248.282 1.017 0 40 BDAB O=C(/C=C/c1cccc(F)c1)N[C@H]1CCCNC1 120325717 QGCCJDQHZYGRRD-YBJDMEARSA-N 248.301 1.707 0 40 BDAB O=C(O)[C@H]1CS[C@@H](c2cccc3[nH]ccc23)N1 13572916 ROGPMJUBRBCGPW-MNOVXSKESA-N 248.307 1.956 0 40 BDAB NCCNC(=O)CCCc1ccccc1 20431041 JOSBGRIJGCHKCB-UHFFFAOYSA-N 206.289 1.084 0 40 BDAB CC[C@H](CNC(=O)c1ccco1)N1CCCC1 40522393 ZBHLCIWEWMSIOJ-LLVKDONJSA-N 236.315 1.884 0 40 BDAB COc1c(O)cc(COC(C)=O)c(OC)c1C 367441 QIOBHZFQKAJPLY-UHFFFAOYSA-N 240.255 1.781 0 40 BDAB Cc1nc2sc3c(c2c(=O)n1N)C[C@@H](C)CC3 495414 XUQSYCHZJHLNTF-LURJTMIESA-N 249.339 1.605 0 40 BDAB CC[C@@H](CO)Nc1nncc2ccccc12 335754 XVMARLREBBIJEC-JTQLQIEISA-N 217.272 1.813 0 40 BDAB CCOC(=O)CN(C)C(=O)c1ccc(C)cc1 42693786 AQDAELJQZJBFQB-UHFFFAOYSA-N 235.283 1.630 0 40 BDAB O=C1NC(=S)N/C1=C\c1cccc(F)c1 2912510 YMYVIWBTAQANRD-YVMONPNESA-N 222.244 1.171 0 40 BDAB CCCSc1nnc2[nH]c(=O)c(C)c(C)n12 4250357 IOMPPPUDKBCSBB-UHFFFAOYSA-N 238.316 1.537 0 40 BDAB O=C(Nc1cccc(F)c1)c1ccc(O)nn1 4317543 HJRNBNBFAIQQFM-UHFFFAOYSA-N 233.202 1.574 0 40 BDAB C[C@@H]1CC(=O)N=C(SC(=O)c2ccco2)N1 6468129 IBPXGNMMDLFZDB-ZCFIWIBFSA-N 238.268 1.417 0 40 BDAB COC(=O)[C@@H](C)NCc1sccc1C 42303982 XQOYXPMDPYMNGQ-MRVPVSSYSA-N 213.302 1.708 0 40 BDAB CN1C(=O)C[C@H](c2ccccc2)[C@H]1C(=O)O 8764148 UEAWNUSPEQALQH-KOLCDFICSA-N 219.240 1.086 0 40 BDAB C[C@H](Oc1ccc(C(=O)O)cc1)C(=O)N(C)C 8982510 PDKUCNCBQKZYIC-QMMMGPOBSA-N 237.255 1.240 0 40 BDAB CCc1c(C(=O)NCC(=O)OC)csc1C 20191618 GMEKOMYGXIVSBW-UHFFFAOYSA-N 241.312 1.522 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1ccncc1 97139314 OJNJCPCPRKPACE-CQSZACIVSA-N 233.359 1.854 0 40 BDAB CC[C@H](C)C(=O)NCCc1nnc2ccccn12 25550991 BAMAUGFMFMVVTL-JTQLQIEISA-N 246.314 1.434 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O 1576205 KCQBCDKSKWGCEK-KOLCDFICSA-N 235.283 1.916 0 40 BDAB C[C@H](Sc1ncc2ccccn12)C(N)=O 26372192 XEKGZBUAUWQBST-ZETCQYMHSA-N 221.285 1.300 0 40 BDAB O=C(O)Cn1cc(C(=O)O)c2ccccc21 44199251 FTHYKJMEZZBLEB-UHFFFAOYSA-N 219.196 1.424 0 40 BDAB O=C1C[C@H](COC(=O)[C@@H]2C[C@@H]2c2ccco2)CN1 108150109 YPKGPMIQHIXBCQ-LPEHRKFASA-N 249.266 1.062 0 40 BDAB O=C1N[C@@H]2[C@@H]3c4ccccc4[C@H]([C@@H]4C[C@H]34)[C@@H]12 104285987 RENOCYNINGFNNH-LREJFELKSA-N 211.264 1.632 0 40 BDAB Cc1c(C(=O)O)c(O)nc2ccccc12 26506349 YRDMEJCIOSSLMD-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccn(C)c(=O)c1)c1ccco1 44605127 WFYCABJNJRNIIG-VIFPVBQESA-N 246.266 1.469 0 40 BDAB O=C(Nc1ccncc1)N1CCC[C@H]1CO 69738723 YKPMXXYAPSXHOM-JTQLQIEISA-N 221.260 1.070 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1cc(N)nn1C 408717261 XPQPRWULYMIDBL-SECBINFHSA-N 236.319 1.407 0 40 BDAB CCc1c(CN)nnn1Cc1ccc(F)cc1 62285261 IBQCYASAMSDELQ-UHFFFAOYSA-N 234.278 1.487 0 40 BDAB NC(=O)CSc1ncnc2sccc12 3604356 ORSFSGPDQYXBAU-UHFFFAOYSA-N 225.298 1.269 0 40 BDAB CC1=C(C)[N+](=O)[C@@]2(O)CCCC[C@]2(C)N1O 13133385 UFRVCKXTIFWVNH-WDEREUQCSA-N 227.284 1.743 0 40 BDAB CN1CC[C@H](Sc2ccccc2O)C1=O 70583890 IGIZRFFSOPBIIH-JTQLQIEISA-N 223.297 1.715 0 40 BDAB c1cncc(-c2n[nH]c(-c3ccncc3)n2)c1 18164784 WIHUWTSKKGOEGI-UHFFFAOYSA-N 223.239 1.929 0 40 BDAB in-vivo CCOc1ccc(C(=O)N[C@H](C)C(=O)O)cc1 4201409 SGBGGGJESAABIS-MRVPVSSYSA-N 237.255 1.288 0 40 BDAB C[C@H](NC(=O)Nc1cn[nH]c1)[C@@H]1CCCO1 65417662 KYYMSFFGBGLZTI-CBAPKCEASA-N 224.264 1.099 0 40 BDAB O=C(O)c1cc(I)c[nH]1 14007771 PGSPYCIHODWVMJ-UHFFFAOYSA-N 236.996 1.318 0 40 BDAB Cc1ccccc1N(CC(N)=O)C(C)C 65562202 DNGVKRUSTSUJHM-UHFFFAOYSA-N 206.289 1.695 0 40 BDAB COc1cc(=O)oc(C)c1C(=O)C[C@H](C)OC 14684068 VYMFDNISAJNCNA-ZETCQYMHSA-N 240.255 1.565 0 40 BDAB C[C@H](Sc1nc2ccccc2o1)C(N)=O 5628785 ZVMAFKZEQDKSBP-LURJTMIESA-N 222.269 1.794 0 40 BDAB Cc1cc(=O)[nH]c(Nc2ccc3c(c2)OCO3)n1 5625861 OGDJECZCPHYZHB-UHFFFAOYSA-N 245.238 1.551 0 40 BDAB CCCCOCCCNc1nc(=O)c(C)n[nH]1 9169037 QLCIFSKRIPWBIH-UHFFFAOYSA-N 240.307 1.092 0 40 BDAB Cc1cc(CNC(=O)[C@@H]2C[C@H]2C)nn1C 16957997 JMUOEJUBAWLIHF-GMSGAONNSA-N 207.277 1.001 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccccc1F 67173312 PHKQMBKXMIDZOI-NXEZZACHSA-N 223.247 1.302 0 40 BDAB CCCC[C@H](COC)NC(=O)NC(C)C 71914618 RIKGGSWKQOWHBH-SNVBAGLBSA-N 216.325 1.899 0 40 BDAB COc1cccc([C@H]2CCN[C@@H]2C(=O)O)c1 84013103 DDPSDQWRSJOONE-MNOVXSKESA-N 221.256 1.225 0 40 BDAB COc1ccc(CC(=O)Nc2nncn2C)cc1 97379031 SKMVYCIBFQAADW-UHFFFAOYSA-N 246.270 1.005 0 40 BDAB OCc1cnc(Cl)c(Br)c1 95627769 QWDIYYDBPYBDCM-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB in-vitro O=C1C[C@H]2CCCN2c2ccccc2N1 86158626 HLSMUBIYKJJRJH-SECBINFHSA-N 202.257 1.998 0 40 BDAB in-vitro CC[C@@H](CO)NCc1cnc(SC)nc1 62717208 RIFFUONHLTXDAQ-VIFPVBQESA-N 227.333 1.059 0 40 BDAB Cc1ccc(NC(=O)CCc2nc[nH]n2)cc1C 75105308 PGPIQSZDAPXXJQ-UHFFFAOYSA-N 244.298 1.993 0 40 BDAB Cc1noc([C@@H](C)N2CCN(C)C[C@@H]2C)n1 89718531 GTAGSBKVJLOMTD-DTWKUNHWSA-N 224.308 1.075 0 40 BDAB CON(C)C(=O)CCCC[C@H](C)C(C)=O 89895359 NBEKXUKQYOZCNO-VIFPVBQESA-N 215.293 1.792 0 40 BDAB COc1ccc(Cn2cncc2CO)cc1F 409422476 GMXGBJFNHMVQKN-UHFFFAOYSA-N 236.246 1.571 0 40 BDAB CN[C@](C)(CO)c1ccc(Br)cc1 38121131 SGAFQEZVAXFISU-SNVBAGLBSA-N 244.132 1.876 0 40 BDAB CCN(CC)[C@H](c1ccccc1)[C@H](CN)CO 72210339 FYOOYRIPBTWIDE-ZIAGYGMSSA-N 236.359 1.637 0 40 BDAB CN(C)c1ccc([C@H]2CCCCN2)cn1 72212609 ZXHWMZRWVKAFGG-LLVKDONJSA-N 205.305 1.962 0 40 BDAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CO 36378463 FMATXKUIGQODAH-GARJFASQSA-N 214.305 1.983 0 40 BDAB Cc1cc(N(C)C)ncc1[C@@H]1CCCN1 72218662 QIRDENZDHORJOJ-NSHDSACASA-N 205.305 1.881 0 40 BDAB COc1cccc([C@H]2C[C@@H]2CO)c1OC 70453266 MBOYJPZDIKHDHY-SCZZXKLOSA-N 208.257 1.800 0 40 BDAB Cc1nccc([C@@H]2CCN(C(=O)C3CCC3)C2)n1 72187528 HSKMQSKXTCSWIP-GFCCVEGCSA-N 245.326 1.901 0 40 BDAB CCOC(=O)c1csc2nc[nH]c(=O)c12 71405366 QDKAKAYZDFPCIY-UHFFFAOYSA-N 224.241 1.161 0 40 BDAB O=S(=O)(O)c1cc(-c2ccccc2)ccn1 71256936 UJTBNJZFKQTMJL-UHFFFAOYSA-N 235.264 1.995 0 40 BDAB CN1CC(=O)N(c2cnc3c(c2)CCCC3)C1=O 329148260 BGOUHHCWTWJDRN-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB COc1cc(C(=O)Nc2ccccc2)ncn1 225526644 CYWDPXHZANUGEE-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB c1cc2nncn2cc1-c1nc(C2CC2)no1 264642864 VVYUEJGQAVXIIN-UHFFFAOYSA-N 227.227 1.657 0 40 BDAB COCCCOc1nn(C)c2ccc(N)cc12 225771264 KKDSYFGOMIBLCY-UHFFFAOYSA-N 235.287 1.571 0 40 BDAB COC(=O)c1cccn1Cc1ccccn1 223722626 HSTFSGOIAXMIIK-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB CCN1CC(=O)N(Cc2cc(C)cs2)C1=O 335595054 MSAXAIDNOXJFMK-UHFFFAOYSA-N 238.312 1.841 0 40 BDAB FC(F)(F)c1cc(O[C@@H]2CCCNC2)ncn1 98213957 MBVHLZSIFGWEPY-SSDOTTSWSA-N 247.220 1.626 0 40 BDAB COc1ccc(Br)c(OC)c1CO 144891039 UKGMFTBOSABZRO-UHFFFAOYSA-N 247.088 1.959 0 40 BDAB CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccccc1 96186194 OEJGCXXQCJLZKF-ZIAGYGMSSA-N 244.338 1.882 0 40 BDAB CCO[C@H]1C[C@H](NS(C)(=O)=O)C12CCCC2 98013708 SQCGMMIKZBNNMT-UWVGGRQHSA-N 247.360 1.273 0 40 BDAB Cn1cccc1C(=O)OCCOc1cccnc1 96442239 HVUAVPRGUZMGLJ-UHFFFAOYSA-N 246.266 1.656 0 40 BDAB Cc1cn[nH]c1[C@H]1COCCN1Cc1c[nH]cn1 257298378 RLKBEXXUVVIRHG-LLVKDONJSA-N 247.302 1.015 0 40 BDAB CC(C)CCNCc1ccnn1CCF 256053607 SBWHZEQGBHOHDB-UHFFFAOYSA-N 213.300 1.988 0 40 BDAB NC(=S)[C@@H]1CN(Cc2ccccc2)CCO1 57218465 CTMPIXXXJGQABE-NSHDSACASA-N 236.340 1.174 0 40 BDAB in-vitro COc1ccc([C@H]2NCCO2)cc1OC 57548148 TZYUWERDWYOBBN-NSHDSACASA-N 209.245 1.322 0 40 BDAB COCCC(=O)Nc1ncc(Cl)s1 78997395 UFZHYRZPNAOTBR-UHFFFAOYSA-N 220.681 1.772 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CN 84237648 JXSABJPGAQYNHM-UWVGGRQHSA-N 228.336 1.838 0 40 BDAB COC(=O)CCN(C)C[C@H]1CC=CCC1 390834567 DISXTXQRSUBIFT-NSHDSACASA-N 211.305 1.838 0 40 BDAB CC(C)(C)OC(=O)C[C@H](O)C(=O)OC(C)(C)C 90160433 GINKKVHSVSLTAV-QMMMGPOBSA-N 246.303 1.421 0 40 BDAB OC[C@@H](NCC(F)(F)F)c1ccsc1 38111722 DVSNKVCPDZEJJI-SSDOTTSWSA-N 225.235 1.933 0 40 BDAB CC(C)C[C@H](CO)NCc1cccnc1 40773374 WVRRCIOSRUXVCO-GFCCVEGCSA-N 208.305 1.578 0 40 BDAB CC(=O)NCC1(c2ccsc2)CCOCC1 952987946 ZTVYLFDVDQMFPW-UHFFFAOYSA-N 239.340 1.932 0 40 BDAB COc1ccc(/C=C/C(=O)NCCCO)cc1 8116226 XPCRUVAERYWTER-VMPITWQZSA-N 235.283 1.207 0 40 BDAB CN1C(=O)C[C@]2(C)c3cc(C=O)ccc3N(C)[C@@H]12 5551804 UMKOCSMVWWOGSB-UONOGXRCSA-N 244.294 1.395 0 40 BDAB CCOC(=O)C[C@@H](N)c1ccccc1F 5315532 IBFWPUOXJBELLB-SNVBAGLBSA-N 211.236 1.779 0 40 BDAB CCN(CC)C(=O)c1ccc2c(c1)OCCO2 5952366 CATKHDWXEMWNSS-UHFFFAOYSA-N 235.283 1.940 0 40 BDAB O=C(O)CCCCCC[C@H](O)CC(=O)O 12493601 OQYZCCKCJQWHIE-QMMMGPOBSA-N 218.249 1.247 0 40 BDAB endogenous,in-man CSc1nc(NC(=O)c2ccccc2)n[nH]1 16248682 IALGRRNJQHODTE-UHFFFAOYSA-N 234.284 1.779 0 40 BDAB CNCC(=O)Nc1cc(Cl)ccc1C 19516172 OVHUISGKGPMWPM-UHFFFAOYSA-N 212.680 1.806 0 40 BDAB Cc1c(Br)cncc1C(N)=O 3881115 NEMOGJGTCATZAO-UHFFFAOYSA-N 215.050 1.251 0 40 BDAB in-vitro Cc1cccc(C)c1NNC(=N)N(C)C 6071689 IRRZFNMHMZYHIW-UHFFFAOYSA-N 206.293 1.716 0 40 BDAB in-vitro O=S(=O)(O)c1ccc(O)c2cccnc12 19801387 HQVZMEGWAYAUFA-UHFFFAOYSA-N 225.225 1.187 0 40 BDAB Cc1ccc([C@H](O)CNC(=O)C2CCC2)cc1 36397312 IVALRITXUYSCLI-CYBMUJFWSA-N 233.311 1.945 0 40 BDAB O=C1CC[C@H](C(=O)NC2CCCCCCC2)N1 68518256 KQMSMXVGRKAXSS-LLVKDONJSA-N 238.331 1.494 0 40 BDAB OC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2 1888843630 JCGSQYPMAHRMBS-SKDRFNHKSA-N 237.278 1.215 0 40 BDAB NC(=O)OC[C@H](O)COc1ccc(Cl)cc1 897317 SKPLBLUECSEIFO-MRVPVSSYSA-N 245.662 1.175 0 40 BDAB world Cc1nc(SCC(=O)NC2CC2)oc1C 10489927 GRPZJWKMNTUYKQ-UHFFFAOYSA-N 226.301 1.662 0 40 BDAB COc1cccc(-c2nnc(CC(=O)O)o2)c1 20222901 CMNRQDCKHTZJHV-UHFFFAOYSA-N 234.211 1.372 0 40 BDAB CC[C@H](CNC(=O)c1ccccn1)N1CCCC1 40522405 MDKDIFPOPSWVGA-GFCCVEGCSA-N 247.342 1.686 0 40 BDAB NC(=O)c1nc(-c2ccc(F)cc2F)oc1N 20607723 UWPNFBGKYHDMRK-UHFFFAOYSA-N 239.181 1.301 0 40 BDAB Cc1noc([C@@H](C)Sc2nnc(C)n2C)n1 32765456 GAAMOAILAHXDNN-RXMQYKEDSA-N 239.304 1.668 0 40 BDAB Cc1cccc(N2C(=O)OC(C)(C)[C@]2(C)O)n1 63706 HRRFONSYUKKVRR-LBPRGKRZSA-N 236.271 1.834 0 40 BDAB Sc1nc(S)c2c(n1)nc1n2CCS1 408939 USTIXPJPMQXFHZ-UHFFFAOYSA-N 242.354 1.509 0 40 BDAB CC1(C)C[C@@H](C(=O)O)[C@H](CCC(=O)O)CO1 518623 FJFJDSUKLADSJK-HTQZYQBOSA-N 230.260 1.367 0 40 BDAB biogenic CN(C)C[C@]1(C)Cc2ccsc2[C@@H]1O 1615698 FQCISXOVQQDYON-QWRGUYRKSA-N 211.330 1.906 0 40 BDAB N[C@H](CCCCOc1ccccc1)C(=O)O 1672444 VXARXIXQBFLEMC-LLVKDONJSA-N 223.272 1.648 0 40 BDAB CCOC(OCC)C(=O)N1CCCCC1 1698399 FOPRRYBWNVBEJW-UHFFFAOYSA-N 215.293 1.398 0 40 BDAB O=C1CCCN(Cc2ccccc2)C(=O)N1 1716117 XPHNDHCPOHSORR-UHFFFAOYSA-N 218.256 1.519 0 40 BDAB C[C@H](NCCc1ccccc1)[C@@H]1CCOC1=O 1742506 YFNUTVUFJSHKBJ-AAEUAGOBSA-N 233.311 1.770 0 40 BDAB Nc1nn(-c2ccccc2)[n+](-c2ccccc2)n1 2169665 CQNICPMGBHQXAO-UHFFFAOYSA-N 238.274 1.126 0 40 BDAB COCCn1c(C)c(C(=O)O)sc1=S 2699815 AWBNYMUKEMJAJI-UHFFFAOYSA-N 233.314 1.932 0 40 BDAB N[C@H](C(=O)O)c1ccc(Br)cc1F 3676826 PXTQJTFUZWXTCL-ZETCQYMHSA-N 248.051 1.673 0 40 BDAB O=C(COc1ccccc1)NCCn1ccnc1 41816225 SWMZVILVIYCEPV-UHFFFAOYSA-N 245.282 1.078 0 40 BDAB CC[C@H](C)NC[C@@H](O)COc1ccccc1 6440694 KPWWZNXTPVTMJE-NWDGAFQWSA-N 223.316 1.814 0 40 BDAB CC[C@H](C)N(CC(=O)O)C(=O)C1CCCC1 37473787 OPWZLAIDVVMNIS-VIFPVBQESA-N 227.304 1.888 0 40 BDAB Oc1cc(-c2ccccc2)nc2ncnn12 8580495 VYNHAILFTXIYHR-UHFFFAOYSA-N 212.212 1.497 0 40 BDAB O=C1NCCS[C@@H]1Cc1ccccc1 34566171 UURFYZARYUCKCR-SNVBAGLBSA-N 207.298 1.461 0 40 BDAB in-vitro COc1cccc(CC(=O)N2CCC[C@@H]2CN)c1 107914932 FGJHEHZYGPOUHE-GFCCVEGCSA-N 248.326 1.187 0 40 BDAB CCCO[C@H]1CCCN([C@H](C)C(=O)N(C)C)C1 108083720 BKIXVAGWEMOMFB-NEPJUHHUSA-N 242.363 1.354 0 40 BDAB CN1C(=O)[C@]2(OC(=N)C(O)=C2O)c2ccccc21 104224716 VEVIWPQLUHHVFP-LBPRGKRZSA-N 246.222 1.193 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@@H]2C[C@H]21 108381855 KZXXVCGECKITFR-HTQZYQBOSA-N 211.261 1.585 0 40 BDAB Cc1c(CCC(=O)Nc2ccncc2)cnn1C 28576439 CDPBNPYPHLVVMA-UHFFFAOYSA-N 244.298 1.695 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccc(F)cc1 22511319 YEPDKTGJLQCHDY-ZETCQYMHSA-N 217.265 1.436 0 40 BDAB O=C(c1ccc(Cl)c(Cl)c1)C(O)O 2559769 DCRUOXMDORXCDB-UHFFFAOYSA-N 221.039 1.487 0 40 BDAB in-vitro CC[C@@H](Oc1ccccc1OC)C(=O)O 2581490 LTKVQAXCKIXYLL-MRVPVSSYSA-N 210.229 1.937 0 40 BDAB in-vitro CSCC[C@H](N)C(=O)N(C)c1ccccc1 11754966 QFDXJNNDHFDJPX-NSHDSACASA-N 238.356 1.730 0 40 BDAB O[C@H]1/C(=C/c2ccco2)N2CCC1CC2 12958533 UIORZKKKSRXHFS-NXIHDVOMSA-N 205.257 1.707 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)O)c1 13094537 NJHLXYNGPQOJLU-OIBJUYFYSA-N 219.240 1.979 0 40 BDAB in-vitro CCOc1ccc([S@@](=O)O)cc1C 82531364 YLGCSDNOKGMVMI-UHFFFAOYSA-N 200.259 1.974 0 40 BDAB COc1cccc(C(=O)NC2CCNCC2)c1 4298812 RVNIFQHYLAWJDT-UHFFFAOYSA-N 234.299 1.177 0 40 BDAB COc1ccc2nc(CCCO)[nH]c2c1 6294884 WDXJZYHGTAUNED-UHFFFAOYSA-N 206.245 1.496 0 40 BDAB CCCCS(=O)(=O)Nc1ccccn1 5259978 ODJNJHOUORMKCJ-UHFFFAOYSA-N 214.290 1.623 0 40 BDAB Cc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1 5388700 BELYOKXUIQMXES-QMMMGPOBSA-N 222.244 1.590 0 40 BDAB CN(C)C[C@H](O)Cn1cc(C=O)c2ccccc21 6678104 HKIBIKPQJCRKLF-LBPRGKRZSA-N 246.310 1.376 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@@H](n2cccn2)C1 69432108 ULBYBIIKSQLZRP-NEPJUHHUSA-N 249.314 1.226 0 40 BDAB C[C@@H](CO)Nc1nccc(C(F)(F)F)n1 71893735 DRNSETLVLHSLRC-YFKPBYRVSA-N 221.182 1.288 0 40 BDAB C[C@H](NC(=O)C1CCOCC1)c1ccncc1 69632837 YSNGQJDSBLMULL-JTQLQIEISA-N 234.299 1.685 0 40 BDAB O=C(NCCCF)N[C@H](CO)c1ccccc1 97048309 BINBIIWXAOQVRV-LLVKDONJSA-N 240.278 1.379 0 40 BDAB CCCCN(CC)C(=O)c1cc(C)[nH]c(=O)n1 84744387 QNUNEOAZXKSDMG-UHFFFAOYSA-N 237.303 1.341 0 40 BDAB C[C@H](NC(=O)Nc1cn[nH]c1)c1ccccn1 43180946 BIIQORUTLSWHJH-QMMMGPOBSA-N 231.259 1.687 0 40 BDAB COc1cccc(Cn2ccnc2N)c1 37483174 BFYSQESZCQOXMC-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB COC(=O)c1cn(Cc2ccccc2C)nc1N 408715922 GTQQVJYYAMOYLZ-UHFFFAOYSA-N 245.282 1.609 0 40 BDAB CC[C@H](C(=O)O)c1ccccc1C(=O)O 3844123 LMBGUMXFFSTFDX-ZETCQYMHSA-N 208.213 1.963 0 40 BDAB biogenic Cn1ccc(NC(=O)OC(C)(C)C)cc1=O 307498118 PJIXNGQLZMFOQO-UHFFFAOYSA-N 224.260 1.732 0 40 BDAB CC(C)NC1CN(C(=O)OC(C)(C)C)C1 70906104 DRLGAXOTTPDTQZ-UHFFFAOYSA-N 214.309 1.604 0 40 BDAB O=C1CCCN1Cc1nc(-c2ccncc2)no1 72329936 ORSRTCBOFQWKBE-UHFFFAOYSA-N 244.254 1.254 0 40 BDAB CCCS(=O)(=O)Oc1ccccc1 39476351 MMFXMQNGDAMPHV-UHFFFAOYSA-N 200.259 1.805 0 40 BDAB CCn1c(Cn2ccnc2)ccc1C(=O)O 78404692 LZHYRKUCDWMQMO-UHFFFAOYSA-N 219.244 1.451 0 40 BDAB CC[C@H](C)C(=O)N[C@@H](C)c1cnn(C)c1 32611264 PGNJXGQEZZHBSP-IUCAKERBSA-N 209.293 1.643 0 40 BDAB O=C(NC[C@](O)(c1ccco1)C1CC1)C1CC1 75154842 PQCAVAZSRGOGOP-CYBMUJFWSA-N 235.283 1.403 0 40 BDAB COc1cccc(NC(=O)/C=C\C(=O)O)c1 32625358 CXOUTHKBZTXXAU-WAYWQWQTSA-N 221.212 1.275 0 40 BDAB Cc1nc([C@H]2CCCN(c3cnccn3)C2)no1 72357091 DYACZTCTKFYHFJ-JTQLQIEISA-N 245.286 1.552 0 40 BDAB CSCC[C@@H](NCCC(C)C)C(=O)O 41689788 LWIWYMGRRGTNDU-SECBINFHSA-N 219.350 1.828 0 40 BDAB COC(=O)c1ccccc1COC1CCNCC1 42782944 ACSSPXFMCKEJEU-UHFFFAOYSA-N 249.310 1.742 0 40 BDAB COc1cc(CC(=O)O)c(C(F)(F)F)cc1N 228907317 ZXDWPYPWOUSRLH-UHFFFAOYSA-N 249.188 1.923 0 40 BDAB CCCCCS(=O)(=O)c1nncn1C1CC1 191028709 MXYVQWTVTSFOSR-UHFFFAOYSA-N 243.332 1.577 0 40 BDAB Cc1nc([C@@H](N)Cc2ccccc2)n[nH]1 48630508 HKVILAHXKCWSBA-JTQLQIEISA-N 202.261 1.356 0 40 BDAB CCCc1c(C)c2sc(=O)[nH]c2[nH]c1=O 85704190 BKBZMRTWPSQZAT-UHFFFAOYSA-N 224.285 1.539 0 40 BDAB O=C(Nc1ccc(O)cc1)[C@H]1CCCCCN1 83896828 RSZVOXNMSDIVQS-GFCCVEGCSA-N 234.299 1.863 0 40 BDAB Nc1nc(-c2cccnc2)ccc1C(=O)O 96517624 NLXJCZMGEIUZSG-UHFFFAOYSA-N 215.212 1.424 0 40 BDAB Cc1cc2nc3n(c(=O)c2[nH]1)CCCC3 96530274 CKVIBBOYXWBLGI-UHFFFAOYSA-N 203.245 1.369 0 40 BDAB N[C@@H]1C[C@@H](F)CN(Cc2ccccc2)C1 238596569 GDKWWZUZIWWDTA-VXGBXAGGSA-N 208.280 1.558 0 40 BDAB COc1ccc([C@@H]2[C@@H](CN)CCN2C)cc1 98210160 LDYZMXLDCPUKFZ-DGCLKSJQSA-N 220.316 1.647 0 40 BDAB Cc1cc(-c2csc(CO)n2)nn1C 96528224 GBHMMUKRJGSMPL-UHFFFAOYSA-N 209.274 1.344 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H](CO)[C@H]2CC[C@@H]1C2 97229515 JQHBHTHANVXQHT-VLEAKVRGSA-N 241.331 1.918 0 40 BDAB CCn1cc(CNC[C@H]2CCCO2)c(C)n1 256050084 COSVHJZVSCUJJC-GFCCVEGCSA-N 223.320 1.480 0 40 BDAB O=C1C[C@H]2CCCCC2=NN1C1CCOCC1 634601969 BHUZFTNPEVXWNT-SNVBAGLBSA-N 236.315 1.944 0 40 BDAB CCCN1CCN(Cc2ccccn2)CC1 48374169 KICCUDGUWLZKHY-UHFFFAOYSA-N 219.332 1.609 0 40 BDAB CS(=O)(=O)N[C@@H]1CCOc2ccccc21 48903494 GLQMCOZZWSNYPN-SECBINFHSA-N 227.285 1.059 0 40 BDAB COc1ccccc1/C=C1\CC(=O)NC1=O 70675777 XRYLRAOCLRYECH-RMKNXTFCSA-N 217.224 1.125 0 40 BDAB Cc1nc2c(c(-n3ccnc3)n1)CCC2 1565522206 VNVWPVINWIIGOY-UHFFFAOYSA-N 200.245 1.459 0 40 BDAB CN(c1nccs1)[C@H]1CCCC[C@@H]1O 166867691 ISTSEDHWCGCHAJ-IUCAKERBSA-N 212.318 1.883 0 40 BDAB COc1ccccc1[C@H](O)C1CCNCC1 19674943 GVEWAUPLTLZANP-CYBMUJFWSA-N 221.300 1.728 0 40 BDAB NCCC1CCN(Cc2ccco2)CC1 15424001 UMXKWUCCUVFOOK-UHFFFAOYSA-N 208.305 1.840 0 40 BDAB COCCOc1ccc(CN)cc1OC 19396443 PRLSGEKMBVLDDA-UHFFFAOYSA-N 211.261 1.179 0 40 BDAB in-vitro C[C@H]1CN(C(=O)Cc2ccccc2N)C[C@H](C)O1 20155707 DGLKHUVBYRISQG-QWRGUYRKSA-N 248.326 1.447 0 40 BDAB Cn1cnc(O[C@@H]2CCc3ccccc32)cc1=O 585652798 XACSFVXGUISYFF-GFCCVEGCSA-N 242.278 1.847 0 40 BDAB C[C@@H]([C@H]1CCNC1)N(C)C(=O)OC(C)(C)C 34181937 HVVIYRKKUMDWRP-UWVGGRQHSA-N 228.336 1.851 0 40 BDAB Nc1cc(Cl)ccc1C1=NCCCN1 13519405 OKNJUUMZIIOUJH-UHFFFAOYSA-N 209.680 1.662 0 40 BDAB CCOC(=O)c1sc2nnc(C)n2c1C 19897650 PSXCFGXRLKPJQP-UHFFFAOYSA-N 225.273 1.584 0 40 BDAB NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1 166533989 ZJKOBNREDNMDCN-UHFFFAOYSA-N 238.250 1.724 0 40 BDAB CCNC(=O)c1cncc([C@@H]2CCCN(C)C2)n1 205679539 WQXGQMANOFWZRY-SNVBAGLBSA-N 248.330 1.036 0 40 BDAB COc1cc(CC2CNC2)cc(OC)c1 22159055 JWGKXCYLXPKNAP-UHFFFAOYSA-N 207.273 1.466 0 40 BDAB in-vitro CN(CCC(=O)O)c1ccc(C=O)cc1 19928805 MHNBHSBXTJIZFG-UHFFFAOYSA-N 207.229 1.410 0 40 BDAB CNC(=O)CN[C@@H](C)c1ccc(Cl)cc1 37207604 QUECJRRCNHGTRR-QMMMGPOBSA-N 226.707 1.737 0 40 BDAB COc1ccccc1CNC(=O)NCC1CC1 24929435 HKJFBMRYAYGYIS-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(C[C@@H]1CO1)C2=O 100088783 KIVKQIXHQQYGNI-ZDMBXUJBSA-N 237.299 1.197 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCC[C@H]2N)C1 606301507 GOGHJHZAPZENOK-SECBINFHSA-N 226.320 1.735 0 40 BDAB Cc1cc(C)c(CNC(=O)c2ccco2)c(=O)[nH]1 10458206 ZNSGCLNUEVFFAX-UHFFFAOYSA-N 246.266 1.515 0 40 BDAB c1nc(N2CCOCC2)c2sccc2n1 117189 ZEWWLZDNTOZATC-UHFFFAOYSA-N 221.285 1.528 0 40 BDAB CS(=O)(=O)Cc1cc(-c2ccccc2)on1 40528780 QOIPDSBILRLDDJ-UHFFFAOYSA-N 237.280 1.886 0 40 BDAB COc1ccc(NC(=O)CCn2cccn2)cc1 20602889 IHPQXZZZAJKHAF-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB COC(=O)[C@@H]1CC(=O)c2ccsc2C1 385886 CXQNQXURUHDCEW-ZCFIWIBFSA-N 210.254 1.666 0 40 BDAB Oc1n[n+](-c2cccc(C(F)(F)F)c2)no1 62592 WUULEMAWIQJNNO-UHFFFAOYSA-O 232.141 1.071 0 40 BDAB CS(=O)(=O)Nc1ccc(Cl)cc1F 2634453 FTTXMKVURYYPPN-UHFFFAOYSA-N 223.656 1.851 0 40 BDAB O=C1NC(=O)NC(c2c[nH]c3ccccc23)N1 546834 YDIFXNBCIPGCQK-UHFFFAOYSA-N 230.227 1.189 0 40 BDAB Cc1nc(-c2cccc(C(=O)O)n2)c(C)n1C 76029546 SLIIVDNTPQVTPX-UHFFFAOYSA-N 231.255 1.797 0 40 BDAB Cc1ccc(-c2c(C)[n+]([O-])c3c([n+]2[O-])CCC3)o1 1875010 XTERMPOCAJJULA-UHFFFAOYSA-N 246.266 1.319 0 40 BDAB Cc1ccc([C@@H]2C[C@@H]2C(=O)NCCCO)s1 79111940 XFJSWRFEADTAAW-ZJUUUORDSA-N 239.340 1.659 0 40 BDAB Cc1cc(N)nn1Cn1cc(Cl)cn1 2535126 UFIBWUJPFPIDFC-UHFFFAOYSA-N 211.656 1.129 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)Cc1cccc(N)c1 52923713 PQHZXCJKPHAVTG-KCJUWKMLSA-N 204.273 1.336 0 40 BDAB Nc1cc(N)c(/C=C/C(=O)O)cc1/C=C/C(=O)O 3845035 DEGQQTAZSWEXKO-ZPUQHVIOSA-N 248.238 1.047 0 40 BDAB Cc1ccoc1C(=O)N[C@H](C(=O)O)C(C)C 22142347 UXLPMTCDQPTTJG-QMMMGPOBSA-N 225.244 1.427 0 40 BDAB Cc1ccc(O[C@@H]2C[C@@H]3CNCCN3C2)cc1 107243937 HBGDTJGRCMSULY-TZMCWYRMSA-N 232.327 1.420 0 40 BDAB OCC1CCN(Cc2cccnc2)CC1 12370850 RAJQONMXWKPTTO-UHFFFAOYSA-N 206.289 1.286 0 40 BDAB in-vitro Cn1c(C(N)=O)cc2ccc(Cl)cc21 8417026 QUSQMCVCLHVQHG-UHFFFAOYSA-N 208.648 1.931 0 40 BDAB O=C(Nc1ccccc1)N1CCC[C@H](O)C1 12407939 KIEAEUQTCPNLTH-NSHDSACASA-N 220.272 1.675 0 40 BDAB Cc1nc2cc([C@H]3CCNC3)nn2c(O)c1C 100228931 CYHNMCKJDDZQRV-VIFPVBQESA-N 232.287 1.129 0 40 BDAB CN(C(=O)c1cnn(C)c1)c1ccccc1 58304661 AEUKVOXWORMOMT-UHFFFAOYSA-N 215.256 1.697 0 40 BDAB OCCCNc1nn2cnnc2c2ccccc12 27985525 KHWPUENBOIPXBZ-UHFFFAOYSA-N 243.270 1.072 0 40 BDAB CCCC[C@H](CC[C@@H](C)O)C(=O)NCCO 2287420 SYMHNBYKGBAQQU-GHMZBOCLSA-N 231.336 1.062 0 40 BDAB CCOC(=O)Cc1ccc(N)c(F)c1F 21985512 DJNVRMBRACUBKU-UHFFFAOYSA-N 215.199 1.653 0 40 BDAB N=C1NC(=O)/C(=C\c2cccs2)S1 2458554 BZJRHGCXHGIZDB-GQCTYLIASA-N 210.283 1.887 0 40 BDAB COc1cc2c(cc1O)[C@H](CC(=O)O)NCC2 22011253 BEFONHIUMKTHKT-VIFPVBQESA-N 237.255 1.062 0 40 BDAB CN(Cc1ccc2c(c1)OCO2)c1ncccn1 12820936 XQYMLOTVEPBWFR-UHFFFAOYSA-N 243.266 1.842 0 40 BDAB Cc1cccc(CCC(=O)O[C@H](C)C(N)=O)c1 12938371 ZYWFKKMLEHGHRC-SNVBAGLBSA-N 235.283 1.345 0 40 BDAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2 3888956 UNJDOUVNJGHHBU-UHFFFAOYSA-N 240.328 1.295 0 40 BDAB CCCCC(=O)N1CSC[C@H]1C(=O)O 19429825 IJRFVNUUNPFCSH-ZETCQYMHSA-N 217.290 1.163 0 40 BDAB in-vitro O=C(c1ccc(Cl)cc1)N1CCCNCC1 19679982 SPPJCNFPUIZLBA-UHFFFAOYSA-N 238.718 1.776 0 40 BDAB CC(C)(C)[C@H]1CO[n+]2ccccc2S1 18191249 MFMWVHWKNVLHTP-SECBINFHSA-N 210.322 1.923 0 40 BDAB CC[C@H]1CCCCN1CC(=O)N1CCCC1 72562834 DUGNIVSCRZXNSK-LBPRGKRZSA-N 224.348 1.873 0 40 BDAB Cc1cc(NC(=O)N2CC(n3ccnc3)C2)on1 95462309 DPAOMJMLWBTNDN-UHFFFAOYSA-N 247.258 1.268 0 40 BDAB Cc1cc(Cn2c(C)c(C)sc2=O)on1 98013736 HDDNLUOWWQMJAC-UHFFFAOYSA-N 224.285 1.871 0 40 BDAB O=C(O)c1ccc(OC2CCOCC2)cn1 85652912 VEVBKOCTESXAOK-UHFFFAOYSA-N 223.228 1.338 0 40 BDAB CCCC(=O)NCc1cccc(C(=O)OC)c1 89949377 VNBJYRFFRYRUKJ-UHFFFAOYSA-N 235.283 1.890 0 40 BDAB CN(CCCO)CC[C@@H]1CCCCN1C 75860835 FNWPFJJPJDEITL-LBPRGKRZSA-N 214.353 1.175 0 40 BDAB CCN(CC)C(=O)c1cnn(C(C)C)c1N 309278133 MQMNYDNWUBTGBN-UHFFFAOYSA-N 224.308 1.528 0 40 BDAB O[C@@H]1CC[C@H]1NCc1ccc(Cl)cc1 306802968 UYDRGOGDUQEJBU-GHMZBOCLSA-N 211.692 1.953 0 40 BDAB Cn1nc(N)cc1CN1CCC[C@@H]2C=CC=C[C@@H]21 408716205 JZTVLSVPTFLIMS-AAEUAGOBSA-N 244.342 1.709 0 40 BDAB Cc1c([C@H](C)[C@@H](C)O)cc(O)c(C(=O)O)c1O 35455050 UHEOCPAMGZSLMB-IYSWYEEDSA-N 240.255 1.589 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1CON 32013109 YDDNOAJBYWYZCU-QMMMGPOBSA-N 216.281 1.276 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H]1C(=O)C2 217897655 RPUFVAFRGVIQJT-XKSSXDPKSA-N 225.288 1.879 0 40 BDAB C[C@@H]1CNCCN1Cc1ccc(C(=O)O)cc1 39952801 UQUSTARIVUXOSN-SNVBAGLBSA-N 234.299 1.179 0 40 BDAB Clc1nc2nsnc2nc1Cl 31729897 GLBKFLCODBVVPA-UHFFFAOYSA-N 207.045 1.788 0 40 BDAB COc1ccc([C@@H]2CCCCN2C=O)cn1 72211695 OSLGONZNHZYOQM-NSHDSACASA-N 220.272 1.774 0 40 BDAB c1ccc(-c2cc(N3CCNCC3)n[nH]2)cc1 62669896 VXIPBLYYBOIOEK-UHFFFAOYSA-N 228.299 1.486 0 40 BDAB O=C(O)c1cc(COCc2ccccc2)[nH]n1 72226137 MUGHSVZEVUBZBI-UHFFFAOYSA-N 232.239 1.825 0 40 BDAB CCOc1ccc(S(=O)(=O)NC)cc1Cl 77429766 BTNZVWFVLLNPMD-UHFFFAOYSA-N 249.719 1.647 0 40 BDAB Cc1ccc2onc(N3CCNCC3)c2c1 72209016 IWKYBHLWCZNRTA-UHFFFAOYSA-N 217.272 1.546 0 40 BDAB C[C@@H](CO)N1CCN(c2ccccc2)CC1 211493717 PPZZAGFNIHFVRI-LBPRGKRZSA-N 220.316 1.189 0 40 BDAB CC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N(C)C 32904098 XQKBBUIPNNDZEZ-VHSXEESVSA-N 226.320 1.112 0 40 BDAB CC(C)(C)[C@H](O)CCNC(=O)c1cnccn1 72242639 PODXDYYNBZNMSW-SNVBAGLBSA-N 237.303 1.004 0 40 BDAB CCCS(=O)(=O)N(C)Cc1ccccc1N 35360768 LHABZTSWQGHURD-UHFFFAOYSA-N 242.344 1.440 0 40 BDAB COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1CO 218686552 CSNKOBURIIYQGA-TVQRCGJNSA-N 220.268 1.728 0 40 BDAB COc1ccc(C[C@H](N)CC(=O)O)cc1F 74478409 RHJFAJSEHJRQFB-QMMMGPOBSA-N 227.235 1.179 0 40 BDAB C[C@H](CC(=N)N)NC(=O)OC(C)(C)C 42463280 CBEIPUISXAHUIE-ZCFIWIBFSA-N 201.270 1.226 0 40 BDAB in-vitro FC(F)(F)c1cccc(N2CCCNCC2)n1 44270822 YZUPEZJNMWYCOZ-UHFFFAOYSA-N 245.248 1.900 0 40 BDAB O=C(O)c1nc(Cc2ccc(F)cc2)no1 83306727 YKTJBKBXKGITEI-UHFFFAOYSA-N 222.175 1.498 0 40 BDAB CNc1nc(N2CCCCC2)ncc1F 84476716 YUDHHSXXGQFQHP-UHFFFAOYSA-N 210.256 1.648 0 40 BDAB O=C1N(c2ccccc2)CC[C@@]12CCCNC2 44136467 JLEUHUINVDJRAU-CQSZACIVSA-N 230.311 1.793 0 40 BDAB C[C@@H]1O[C@@H]2C[C@@H](Nc3ccccc32)[C@H]1O 199588839 NCERYVHGMHJMCJ-BWWFWGKFSA-N 205.257 1.692 0 40 BDAB CC/C=C/CCOc1coc(CO)cc1=O 194646801 VZMDVVCIXQKWCZ-ONEGZZNKSA-N 224.256 1.867 0 40 BDAB O=C(O)/C=C/NC(=O)Nc1ccc(F)cc1 222695865 AQFTXSONCVAJIJ-AATRIKPKSA-N 224.191 1.546 0 40 BDAB C[C@@H]1CC[C@@H](C(=O)N2C[C@H]3CCC[C@H]3C2)O1 97228226 QTJYPFUQILWWSA-WYUUTHIRSA-N 223.316 1.812 0 40 BDAB O=Cc1ccc2c(c1)CCC21OCCO1 98181460 XWXCHFBHCGXDJI-UHFFFAOYSA-N 204.225 1.645 0 40 BDAB O=c1[nH]c2ccccc2nc1-c1ccccn1 98213557 NTNWESIGXKNYPE-UHFFFAOYSA-N 223.235 1.985 0 40 BDAB CCOC(=O)c1noc(-c2cccc(CN)c2)n1 96300662 DMXMQZKCEVZGNU-UHFFFAOYSA-N 247.254 1.372 0 40 BDAB CC(C)NC(=O)[C@@H]1CCC2(CCNCC2)CO1 96224908 DJZKJRVMROOLPN-NSHDSACASA-N 240.347 1.060 0 40 BDAB CCOc1ccccc1-c1c(N)cnn1CCO 96527557 CXESLLVBJPOGHX-UHFFFAOYSA-N 247.298 1.523 0 40 BDAB COC[C@H]1CN(CC2CC2)Cc2nn(C)cc21 96060368 JSXMEJQTTAGWEH-LLVKDONJSA-N 235.331 1.376 0 40 BDAB Cn1cc(N)c(Oc2ccccc2F)n1 95836621 XEZKYTYHGHUYHM-UHFFFAOYSA-N 207.208 1.934 0 40 BDAB CNC(=O)c1cc(Br)cnc1F 90413149 KKWVKLDAAARXEB-UHFFFAOYSA-N 233.040 1.343 0 40 BDAB CC(C)C(=O)c1cc2c(nc1N)CCC2 95098413 IKHYUJZCZQKZNN-UHFFFAOYSA-N 204.273 1.991 0 40 BDAB Cc1cnc(Nc2cccnc2)[nH]c1=O 232703408 CCVURMTZPROCDK-UHFFFAOYSA-N 202.217 1.217 0 40 BDAB Cc1nonc1CSCCCC(=O)O 256027798 CHQVERXRJZZTSL-UHFFFAOYSA-N 216.262 1.476 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2N 261507328 HLEQZRPOOJVDHJ-ILWJIGKKSA-N 226.320 1.591 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@]12CNC[C@H]1C2 299803645 KCCCNTHRERPOCU-KCJUWKMLSA-N 212.293 1.215 0 40 BDAB CNC(=O)c1cccnc1NC1CC=CC1 98019330 OQHVCKQFWDKYPA-UHFFFAOYSA-N 217.272 1.572 0 40 BDAB Cc1cn(-c2ccccn2)c(CN)c(C)c1=O 1267971629 KYGOATAWMYICGP-UHFFFAOYSA-N 229.283 1.308 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](N)[C@@H]21 514269646 LKFGPMRVNCQJHB-IWSPIJDZSA-N 212.293 1.343 0 40 BDAB CCC[N+]1=Cc2ccccc2OC(O)=CC1=O 5618580 KNBQSZNVJCEWLV-UHFFFAOYSA-O 232.259 1.846 0 40 BDAB CN1C(=O)S/C(=C/c2cccn2C)C1=O 12341794 SIKDPOIPZLCTSF-SOFGYWHQSA-N 222.269 1.691 0 40 BDAB Nc1n[nH]c(C(F)(F)F)c1Br 12395922 ZHAMWMKUYVFDJH-UHFFFAOYSA-N 229.987 1.773 0 40 BDAB COc1ccccc1CC(=O)N1CCC[C@H](O)C1 12978762 AKOFIGOPARZEJI-LBPRGKRZSA-N 249.310 1.221 0 40 BDAB CC(=O)n1nc(C)c2nc3ccccc3nc21 16266375 INAVJGRKTRQWQS-UHFFFAOYSA-N 226.239 1.948 0 40 BDAB O=Cc1ccc(/C=C2\SC(=O)NC2=O)cc1 5552926 MYGMULWOOZQJAD-UITAMQMPSA-N 233.248 1.823 0 40 BDAB CNCc1ccccc1-c1nc(C)no1 12370400 LJDBGVKOXDSIQQ-UHFFFAOYSA-N 203.245 1.764 0 40 BDAB in-vitro S=C(NCCc1cccs1)NC1CC1 16971004 VUTDMNSZVZCUMI-UHFFFAOYSA-N 226.370 1.917 0 40 BDAB Cc1ccccc1CN1C[C@H](CN)CC1=O 19669304 UTHQMIYCLSZKAF-NSHDSACASA-N 218.300 1.302 0 40 BDAB COc1ncccc1CNC(=O)c1ccncc1 31319343 UTDVXMXDIDDYKH-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB C[C@H]1c2ccccc2CN1[C@@H]1CCCNC1=O 336554112 VIEKFMUAGJFMQM-GXFFZTMASA-N 230.311 1.842 0 40 BDAB O=C(/C=C/c1ccccc1)NCCn1nccn1 253474497 HBLGNPKMTNHAPG-VOTSOKGWSA-N 242.282 1.108 0 40 BDAB NCCOc1cccc(C(F)(F)F)n1 51870385 BCSCHHVCCKWZJP-UHFFFAOYSA-N 206.167 1.438 0 40 BDAB in-vitro CSc1nncn1-c1cccc(NC(C)=O)c1 32778405 JJCBGMNHTXLEOC-UHFFFAOYSA-N 248.311 1.948 0 40 BDAB CC(C)(C(=O)N1CCNCC1)c1ccccc1 20281444 NKYLFVFLKHAQMB-UHFFFAOYSA-N 232.327 1.396 0 40 BDAB in-vitro COC(=O)c1cc(-c2ccc3c(c2)OCO3)no1 266348 UDYLKWLHKHKLCE-UHFFFAOYSA-N 247.206 1.857 0 40 BDAB CC1=C(C(=O)OC(C)C)[C@H](C)NC(=S)N1 123253 QLHXODQLFXZGLS-LURJTMIESA-N 228.317 1.078 0 40 BDAB CCc1csc(NC(=O)N[C@H](C)COC)n1 76082145 QONSVCGARWGYQO-SSDOTTSWSA-N 243.332 1.862 0 40 BDAB CNC[C@H]1CN(c2ccccc2)C(=O)O1 77299558 AXCUJVZSFAEFKZ-JTQLQIEISA-N 206.245 1.231 0 40 BDAB CNC1CCN(c2cc(NC3CC3)ncn2)CC1 79439425 NHFLJUKVOAXQJJ-UHFFFAOYSA-N 247.346 1.239 0 40 BDAB CC(=O)[C@@]1(C)NN=C(c2ccccc2)S1 3040710 KWYXVQUXZGZHGV-NSHDSACASA-N 220.297 1.990 0 40 BDAB Cc1cccc(C(=O)NCc2noc(C)n2)c1 6302285 MGTXUPSQGPHXDM-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB CC[C@H](NC(=O)[C@H](C)N)c1ccccc1 51628306 BVPRIMPISJNHNB-ONGXEEELSA-N 206.289 1.601 0 40 BDAB C[C@@H]1CC(=O)Nc2cc(C(=O)O)ccc2N1 37461750 CQUCHADCYAWTPQ-ZCFIWIBFSA-N 220.228 1.527 0 40 BDAB in-vitro C[C@H]1[C@H](O)CCCN1C(=O)OC(C)(C)C 84249957 ADVNLLSPFSWKPK-DTWKUNHWSA-N 215.293 1.767 0 40 BDAB in-vitro Cc1cccc(CCC(=O)N2CCNC[C@@H]2C)c1 54369379 UJQHTOQJCZOFEK-ZDUSSCGKSA-N 246.354 1.748 0 40 BDAB O=C(O)/C(S)=C1\OC(=O)c2ccccc21 100746827 COJQNGOCTDVERG-BQYQJAHWSA-N 222.221 1.540 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](N)C[C@@H](F)C1 107260508 QHVIBSNJHHGNCZ-HTQZYQBOSA-N 218.272 1.293 0 40 BDAB O=C(Nc1cccn2ncnc12)C(F)(F)F 1387958 RYOVHXKLDDCCHP-UHFFFAOYSA-N 230.149 1.230 0 40 BDAB COC(=O)C1C[C@H]2CC[C@H](C1)C2(OC)OC 103707680 RLQXAWWNHFNVQU-NXEZZACHSA-N 228.288 1.585 0 40 BDAB CCOc1ccc2c(c1)CN([C@H](C)C(N)=O)CC2 58178008 RKSONJMLVSRQFH-SNVBAGLBSA-N 248.326 1.317 0 40 BDAB CCOC(=O)c1cccc(OCC(=O)OC)c1 58798115 OHFPJUXUVHWPOA-UHFFFAOYSA-N 238.239 1.415 0 40 BDAB CC(=O)NC[C@@H]1CCN(c2ccccc2)C1 27846751 VXOXDPTWUFKBHJ-LBPRGKRZSA-N 218.300 1.649 0 40 BDAB CCC(CC)CN1CCS(=O)CC1 119446362 RPZBCMIHFFXDAC-UHFFFAOYSA-N 203.351 1.487 0 40 BDAB O=C(O)[C@H]1CCN(c2ccc(F)cc2)C1 20357891 YJGOVCVVOBKAOW-QMMMGPOBSA-N 209.220 1.737 0 40 BDAB Cn1ccc(NC(=O)c2ccc(F)c(F)c2)n1 12740554 KBZWNYCWRKHIQJ-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB NS(=O)(=O)/C=C/c1ccccc1Cl 2540676 LKIHLZCCUSLXAD-AATRIKPKSA-N 217.677 1.599 0 40 BDAB C[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccccn1 63193425 RRRIJBSZRZINDK-PWSUYJOCSA-N 233.315 1.424 0 40 BDAB CNCC1CCN(C(=O)c2cccnc2)CC1 63159581 DZEXWGQPISRFOG-UHFFFAOYSA-N 233.315 1.153 0 40 BDAB COc1cccc(C(=O)N2CCN[C@H](C)C2)c1 62617026 PDGZWOJOOWTIAB-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB O=C(O)Cc1ccc(OC[C@@H]2CO2)cc1 39344022 PAYGWDOCZMSKLL-SNVBAGLBSA-N 208.213 1.091 0 40 BDAB in-vitro CC[C@H](C)NC(=O)NCc1cnn(C)c1 13745618 QLUJXQYPMHYOAN-QMMMGPOBSA-N 210.281 1.018 0 40 BDAB NC(=S)Nc1cnc2ccccc2c1 13858381 FWHWMBUEPKVKDX-UHFFFAOYSA-N 203.270 1.890 0 40 BDAB in-vitro Fc1ccc(OCc2nnn[nH]2)c(Cl)c1 4728043 FAIBEESZYXUPPG-UHFFFAOYSA-N 228.614 1.571 0 40 BDAB O=C(NN1CCOCC1)c1cccc(Cl)c1 5891869 UDULKTROMQUOAW-UHFFFAOYSA-N 240.690 1.317 0 40 BDAB CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1 5824477 WOPNZHDLRXOOQQ-WTKPLQERSA-N 230.223 1.304 0 40 BDAB Cc1ccc(C)c(Oc2ccc3nnnn3n2)c1 15525101 ABOUANWPGFLAHR-UHFFFAOYSA-N 241.254 1.928 0 40 BDAB Cc1nnc(CSc2nnc(N)s2)o1 7534877 YYCKDCFKZVDJNO-UHFFFAOYSA-N 229.290 1.104 0 40 BDAB CCc1nc(CCNC(=O)NC)cs1 71855095 DGVSJWRFULAWNH-UHFFFAOYSA-N 213.306 1.177 0 40 BDAB Cc1cc(C(=O)NC[C@H]2CCCO2)ns1 96782553 PYHOSVJXCWPVCG-MRVPVSSYSA-N 226.301 1.360 0 40 BDAB O=C(Nc1ccccc1O)c1ccc[n+]([O-])c1 22024234 PUQXZNIXJDNPEI-UHFFFAOYSA-N 230.223 1.278 0 40 BDAB Cc1cc(NC(=O)NC[C@](C)(O)C(C)C)no1 72281186 TYHNASCIRQWVIE-NSHDSACASA-N 241.291 1.512 0 40 BDAB CNCc1cccc(N2CCC(C(=O)O)CC2)c1 84847016 PDWDUOMOYBJTAQ-UHFFFAOYSA-N 248.326 1.707 0 40 BDAB Nc1c(CO)cc(Br)cc1CO 307407768 OEGGRMXSIFYZLF-UHFFFAOYSA-N 232.077 1.016 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@H]2CNC[C@H]21 36236615 QMNWIDJQUYDBNZ-WCQYABFASA-N 230.311 1.429 0 40 BDAB Cc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)s1 36623617 LOZJSRIYEKKEBN-HTRCEHHLSA-N 229.326 1.845 0 40 BDAB CC(C)(C)OC(=O)C(C)(C)n1ccc(N)n1 521398281 JTHCOPACYXLLLI-UHFFFAOYSA-N 225.292 1.542 0 40 BDAB O=C(O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1 32239957 FOYXZVHDLXZETB-GFCCVEGCSA-N 245.282 1.195 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](CO)[C@@H]1c1ccccc1 218027548 LNPABLZLDPMIGA-SDDRHHMPSA-N 240.324 1.196 0 40 BDAB NC(=O)[C@@H](N)c1ccccc1C(F)(F)F 37460228 LFFBTDXSWRJSRF-ZETCQYMHSA-N 218.178 1.191 0 40 BDAB O=c1[nH]c2cccnc2nc1-c1ccccc1 35463058 FKMSJGBVZDPZBJ-UHFFFAOYSA-N 223.235 1.985 0 40 BDAB OCc1cc([C@@H]2CCCN(CC3CC3)C2)n[nH]1 72350800 REGZDTOKEOAOJK-LLVKDONJSA-N 235.331 1.491 0 40 BDAB CC(C)(C)OC(=O)N1CCOCC12COC2 75824167 QIXNFCVCJMEFFO-UHFFFAOYSA-N 229.276 1.023 0 40 BDAB Cc1cc(C)cc(NC(=N)NC(=N)N)c1 25724500 CPKDPKIXTPQUFG-UHFFFAOYSA-N 205.265 1.133 0 40 BDAB CCc1ccc([C@@H](CO)N2CCOCC2)cc1 70452922 GYDUNUHZGSBBCL-CQSZACIVSA-N 235.327 1.615 0 40 BDAB Cc1cc(NC2CCNCC2)nc(C)n1 37756879 AKNOBZMUGJIHKW-UHFFFAOYSA-N 206.293 1.257 0 40 BDAB CN[C@@H]1CCCC[C@H]1N(C(C)=O)C(C)C 79438175 LNXWSIFVLXPWFU-VXGBXAGGSA-N 212.337 1.774 0 40 BDAB C=CC(=O)N1CCC[C@@H](CCC(=O)O)C1 43584434 DYKDUKSRFCLNSL-VIFPVBQESA-N 211.261 1.276 0 40 BDAB Cn1c(=O)ccc2cc(C(=O)O)ccc21 39121480 BFSRWLOVUJZFLP-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB O=C(NCCc1ccc(O)cc1)C1CC1 38031875 KXMILHJUIUKJES-UHFFFAOYSA-N 205.257 1.461 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccccn1 36778351 LRCAOPDMAWJEPL-NSHDSACASA-N 221.304 1.023 0 40 BDAB CN1C(=O)[C@H](N)[C@@H]1c1ccc(Cl)cc1 72228285 QZJGSLDHBOPDRJ-BDAKNGLRSA-N 210.664 1.180 0 40 BDAB CNc1ncccc1[C@@H]1CCCN1C=O 72212523 FHSHWGXNNHVZDQ-JTQLQIEISA-N 205.261 1.417 0 40 BDAB CCOc1ccc([C@@H](C)NCCN)cc1 37712454 UDFBRWRYNHIEHI-SNVBAGLBSA-N 208.305 1.695 0 40 BDAB C[C@H]1CN(C(=O)Cc2ccsc2)CCO1 32901047 DTRKXTDJYFGDLN-VIFPVBQESA-N 225.313 1.538 0 40 BDAB Cc1ccc(C)c(-c2noc(CN)n2)c1 73640754 IOLYIPYZVULUAK-UHFFFAOYSA-N 203.245 1.812 0 40 BDAB NC/C(Br)=C/Br 31924155 MPVYZQSMFBPMSE-IWQZZHSRSA-N 214.888 1.576 0 40 BDAB C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O 215044517 NTWBOFHYOIFFCE-CMPLNLGQSA-N 235.283 1.636 0 40 BDAB Cc1ccccc1CN1C[C@H]2C[C@@]2(CN)C1 216531120 JPMMLTFQAWZREU-ZIAGYGMSSA-N 216.328 1.776 0 40 BDAB O=C(O)c1cccc2c1ncc1c(=O)[nH][nH]c12 45928763 SUNOUPFLOIMJFS-UHFFFAOYSA-N 229.195 1.103 0 40 BDAB O=C(O)c1nnc2c(F)c(Cl)ccc2c1O 225742761 PGUGOHSDWZCNGF-UHFFFAOYSA-N 242.593 1.826 0 40 BDAB Nc1cccc(NC(=O)C2CCOCC2)c1 42768201 GXAJOKVPEUZHTG-UHFFFAOYSA-N 220.272 1.634 0 40 BDAB Cc1nc(-c2ccccc2)[nH]c(=O)c1CN 84481281 IKMFWMCDGYVKCQ-UHFFFAOYSA-N 215.256 1.204 0 40 BDAB NS(=O)(=O)c1cc(F)cc(Cl)c1 229783808 ITURLJZZEUWDFB-UHFFFAOYSA-N 209.629 1.127 0 40 BDAB COC(=O)[C@@H](CCCF)NC(=O)OC(C)(C)C 199820128 ZXGZWEVPHSMUGQ-MRVPVSSYSA-N 249.282 1.802 0 40 BDAB COC(=O)[C@H]1C[C@@H](N)c2cc(F)ccc2O1 40546786 GKJNKHRZXFQWAP-PSASIEDQSA-N 225.219 1.150 0 40 BDAB Clc1cc(O[C@H]2CCCNC2)ncn1 40434313 ZYWITCSINHCQFB-ZETCQYMHSA-N 213.668 1.261 0 40 BDAB CSc1cc(O)ccc1NC(=O)CN(C)C 191201251 SINXOTMIHKERMO-UHFFFAOYSA-N 240.328 1.614 0 40 BDAB Cc1nc(OC2CCOCC2)cc(C(=O)O)n1 96524176 OARVKGYSTGZZKA-UHFFFAOYSA-N 238.243 1.041 0 40 BDAB Cc1cc(CNC(=O)[C@H]2CC2(C)C)no1 533577236 VGMFOQBDKZAGAC-SECBINFHSA-N 208.261 1.645 0 40 BDAB Cc1occc1C(=O)N1C[C@H]2CCN[C@H]2C1 96054056 OIABGQBHHAZYAP-KOLCDFICSA-N 220.272 1.022 0 40 BDAB Nc1cccc(-n2nncc2C(F)(F)F)c1 96511391 CPHYCNIDNDEPMP-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB Cc1cccc(C)c1C(=O)N[C@@H]1C=C[C@H](CO)C1 95445628 YYOFFJXDTGISDL-QWHCGFSZSA-N 245.322 1.970 0 40 BDAB CC(C)(C)[C@H](O)[C@@](C)(Cl)S(C)(=O)=O 96520346 VKXAVTKAYZNAAB-XPUUQOCRSA-N 228.741 1.393 0 40 BDAB Nc1cncc([S@](=O)C(F)(F)F)c1 252496291 PFYPMSSETLFNLQ-ZDUSSCGKSA-N 210.180 1.291 0 40 BDAB CC(C)[C@H]1CCC(=O)N1[C@@H]1CCCNC1 256054289 VSYYGCWDQMHTMI-GHMZBOCLSA-N 210.321 1.385 0 40 BDAB COC(=O)[C@@H]1CCc2cnn(C(C)C)c2C1 261196756 TVZJJBVBCRAYTL-SECBINFHSA-N 222.288 1.742 0 40 BDAB CC(C)N(C)CCNC(=O)Cc1cccc(N)c1 54110251 VTZKVQPYSXUZOE-UHFFFAOYSA-N 249.358 1.268 0 40 BDAB Ic1cnn(CC2CC2)c1 70679504 SXBRZFVZNYEHIV-UHFFFAOYSA-N 248.067 1.898 0 40 BDAB in-vitro C[C@H](CCCO)NC1CCSCC1 87358645 ITXXEPRYJOZUFV-SECBINFHSA-N 203.351 1.633 0 40 BDAB CN(C)CCCN1Cc2ccccc2C1 1677226 NPHMVFQXZNFFRR-UHFFFAOYSA-N 204.317 1.954 0 40 BDAB Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)o1 5747328 GDQRDEUOLLLJJV-VIFPVBQESA-N 225.244 1.427 0 40 BDAB C/C=C\[C@@H](C)C1(C(C)C)C(=O)NC(=O)NC1=O 5080864 PJSDNMFLJOJTPY-RPSMYOMKSA-N 238.287 1.207 0 40 BDAB C[C@H]1CCC[C@@H](C)N1c1nc(N)cc(=O)[nH]1 19820080 VRKKQKHQKGHDDT-OCAPTIKFSA-N 222.292 1.119 0 40 BDAB CN1C(=O)S/C(=C/c2ccco2)C1=O 5659734 FVRNDQWDLJVRMQ-FNORWQNLSA-N 209.226 1.946 0 40 BDAB O=S(=O)(NC[C@H]1CCCO1)c1cccs1 13323366 WPOGJUDOEQKWOI-MRVPVSSYSA-N 247.341 1.205 0 40 BDAB COc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 13407092 LVFDTFCFKDGVHN-JXMROGBWSA-N 232.239 1.218 0 40 BDAB CC(=O)c1ccccc1O[C@H](C)C(=O)O 13609210 RJRDOQKIPPHEQC-MRVPVSSYSA-N 208.213 1.741 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)c1ccco1 20284864 ZNIKCBOCEIJMLK-MRVPVSSYSA-N 223.228 1.359 0 40 BDAB in-vitro CCc1nnc(CN2CC3(CC3)C2)s1 894663935 ONUHLDRCMVOSSK-UHFFFAOYSA-N 209.318 1.696 0 40 BDAB CC(=O)OCC(=O)c1cc(F)cc(F)c1 205214037 YAARTRHXQQSJRC-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB CCOC(=O)C(F)(F)c1cccnc1 52232585 AWLSGVYFEADZHF-UHFFFAOYSA-N 201.172 1.737 0 40 BDAB in-vitro COC(=O)NCCc1ccc(OC)c(OC)c1 3045543 QWVUVTBOECVPCA-UHFFFAOYSA-N 239.271 1.602 0 40 BDAB O=C(NCCO)c1cc(-c2ccccc2)no1 35234049 KIEBKKDJFGJQKX-UHFFFAOYSA-N 232.239 1.064 0 40 BDAB Cc1cc(NC(=O)[C@@H](C)n2cccn2)n(C)n1 40090318 YYITZJKYLPBHHB-SECBINFHSA-N 233.275 1.125 0 40 BDAB CC[C@@H](CCC(=O)Nc1nccs1)C(=O)O 199155 GBBQRRKJLRBERV-ZETCQYMHSA-N 242.300 1.973 0 40 BDAB C[C@@H]1COCCN1C(=O)CCc1ccco1 40669219 MVHOCLBETUFLMJ-SNVBAGLBSA-N 223.272 1.460 0 40 BDAB C[C@H]1CN(CCc2ccccc2)CCO1 32865550 WDUQGOGIZOJVJL-LBPRGKRZSA-N 205.301 1.950 0 40 BDAB CCCn1nnc(NC(=O)c2ccc(F)cc2)n1 479447 RSIAOGOWFKOBQG-UHFFFAOYSA-N 249.249 1.475 0 40 BDAB CN(C)CCNc1ncnc2ccccc12 118541 YTGHVUIQNDNPCX-UHFFFAOYSA-N 216.288 1.603 0 40 BDAB CC(=O)Nc1ccc([C@H]2NC(=O)CS2)cc1 141463 GQNOSOOGSIRKDO-NSHDSACASA-N 236.296 1.507 0 40 BDAB COC(=O)[C@@H](C)NC(=O)c1ccc(F)cc1 189958 POYLPTDTELHZFX-SSDOTTSWSA-N 225.219 1.117 0 40 BDAB OCCN1OCCC[C@H]1c1ccccc1 1563470 LCXIVDZENJZAEU-LBPRGKRZSA-N 207.273 1.747 0 40 BDAB CCOC(=O)CC[C@]1(C(=O)OC)CCCC1=O 1630042 USAFHQIQHMLVNP-GFCCVEGCSA-N 242.271 1.242 0 40 BDAB O=C1C[C@H](c2ccc3c(c2)OCO3)CN1 509596 TUCXDHYZZAZWLO-QMMMGPOBSA-N 205.213 1.019 0 40 BDAB CC1(C)CC(=O)c2sc(N[N+](=O)[O-])nc2C1 4113451 CNKYEWURFXJFMC-UHFFFAOYSA-N 241.272 1.902 0 40 BDAB NC[C@@H](CC(=O)O)c1ccc(Cl)s1 4165201 CDFQDLUHBLZCGL-RXMQYKEDSA-N 219.693 1.919 0 40 BDAB in-vivo O=C(C[C@@H]1C=CCC1)NCCn1ccnc1 41979568 CKBCHVOHRNSRNT-LLVKDONJSA-N 219.288 1.356 0 40 BDAB Cc1ccc(C(=O)NCCn2ccnc2)cc1F 41904565 RMGQAAAHRACUNM-UHFFFAOYSA-N 247.273 1.761 0 40 BDAB CC(=O)O[C@H]1CC[C@@H]2CC(=O)CC[C@]2(C)[C@@H]1O 4974869 POOOOEFXBLQINJ-MGAJPHDKSA-N 240.299 1.448 0 40 BDAB OC1[C@H]2CC=CC[C@H]2C(O)[C@@H]2CC=CC[C@@H]12 6691786 FXTUOZRVNGJWKI-QQBIAFPNSA-N 220.312 1.887 0 40 BDAB COC(=O)CCCN1CCCSCC1 42444233 GRGYRFHVAATZGA-UHFFFAOYSA-N 217.334 1.379 0 40 BDAB CCOc1ccc(CNCCO)cc1OC 8324696 VUEJAHARCKFUBP-UHFFFAOYSA-N 225.288 1.176 0 40 BDAB Cc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3 8731910 ITZJTRSZJNANLD-ZCFIWIBFSA-N 216.244 1.198 0 40 BDAB O=C(O)c1cc(Cl)ccc1-n1cncn1 42801892 OZGSJCVAEWACOE-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@]2(O)CCC(=O)O 100366902 SKHUKWVSAJYGKW-JCOFBHIZSA-N 240.299 1.608 0 40 BDAB CCOC(=O)COc1cccc(C=O)c1 1410776 HMBNSDWJNMBKAE-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB CCCOc1cccc(C(=O)N2CC[C@@H](N)C2)c1 61668092 FINPLNAXBMFUPV-GFCCVEGCSA-N 248.326 1.649 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1cccc(C(N)=O)c1 25333165 MUWOWRKFHWTQLI-KWQFWETISA-N 232.283 1.058 0 40 BDAB C[C@@H]1CN(Cc2nnsc2Cl)[C@H](C)CO1 35221405 WFCPFRCXTJZDAM-RNFRBKRXSA-N 247.751 1.801 0 40 BDAB CCN(CC(=O)O[C@@H]1CCC[C@H]1OC)C1CC1 108393105 ABERNIQUALUOPF-VXGBXAGGSA-N 241.331 1.581 0 40 BDAB CCCOc1c(OC)cc(CCN)cc1OC 27298999 HYWLMSUAZVDUFW-UHFFFAOYSA-N 239.315 1.994 0 40 BDAB in-vitro Cc1ccc(CN(C)C(=O)c2cc[n+]([O-])cc2)o1 58049610 DBYHGYXXMBBLDK-UHFFFAOYSA-N 246.266 1.494 0 40 BDAB CNC1CCN(c2ncnc3ccccc23)CC1 37715714 RSTBYYONONGYIY-UHFFFAOYSA-N 242.326 1.818 0 40 BDAB in-vitro C[C@@H](NCCCc1cnn(C)c1)[C@@H]1CCCO1 97108768 OVBDUJMULIVHQI-YPMHNXCESA-N 237.347 1.510 0 40 BDAB CC[C@H]1Oc2cc(OC(C)=O)ccc2NC1=O 61997484 SBFKOOUMGIUNPL-SNVBAGLBSA-N 235.239 1.721 0 40 BDAB O=C(CCOCC(F)(F)F)Nc1cccnc1 45265740 RVCQQDNZOYNPMZ-UHFFFAOYSA-N 248.204 1.989 0 40 BDAB CCCn1ccc(CNCc2ccn(C)n2)n1 20349797 YXVJTCYYEBGBRE-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB COc1ccc2c(c1)[C@@H]1CCCN[C@@H]1CO2 59470872 ODUMGSVRAHLVDM-CMPLNLGQSA-N 219.284 1.923 0 40 BDAB COCc1ccccc1CNC(=O)[C@@H](C)OC 48333434 SHUUBLPUBAPJQR-SNVBAGLBSA-N 237.299 1.484 0 40 BDAB Cn1c([C@@H]2CCNC2)nc2ccccc21 62119352 CKSXZUWFZSESJG-SECBINFHSA-N 201.273 1.650 0 40 BDAB COc1cccc(-n2nnc(C(N)=S)c2C)c1 13363140 PUARBIQKCIUPPP-UHFFFAOYSA-N 248.311 1.219 0 40 BDAB O=c1cc(O)nc2ccc(Br)cn12 19143277 SVGJFNCVLKQSPN-UHFFFAOYSA-N 241.044 1.163 0 40 BDAB CC(=O)c1ccc(S(C)(=O)=O)c(F)c1 71372336 IAZKXACVKHEXCR-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB in-vitro NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 5756821 DQHMKUUXHZHRLI-UHFFFAOYSA-N 230.676 1.694 0 40 BDAB CN(C(=O)[C@H]1COCCO1)c1ccccc1F 72080552 JLYCYSDPOFJMCN-LLVKDONJSA-N 239.246 1.204 0 40 BDAB COCCNC(=S)NCCC1=CCCCC1 8230537 ZHLWUUJJYBDNGM-UHFFFAOYSA-N 242.388 1.987 0 40 BDAB O[C@H](CNc1ccccn1)COCC1CC1 71899540 DPCRPASHOUVBEH-LLVKDONJSA-N 222.288 1.281 0 40 BDAB NC[C@@H]1CCC[C@@H]1NC(=O)c1cscn1 84212494 YUBAHAUFVLCCKB-YUMQZZPRSA-N 225.317 1.000 0 40 BDAB N[C@@H]1CC[C@@H](C(=O)NCCC(F)(F)F)C1 85013021 RFDHMAXBMSMKPG-RNFRBKRXSA-N 224.226 1.182 0 40 BDAB CC[C@H](C)N(C)C(=S)NC[C@@H]1CCCO1 95953164 FKLDLVJBZLORPY-UWVGGRQHSA-N 230.377 1.770 0 40 BDAB O=C1CNC(=O)N1CCSCc1ccco1 74339253 ZSLDWASGVRDXIN-UHFFFAOYSA-N 240.284 1.065 0 40 BDAB CCn1nc(N)cc1C(=O)Nc1ccccc1 408715884 GGKVCAYISGHIHT-UHFFFAOYSA-N 230.271 1.738 0 40 BDAB O=C(Cn1cc(C(=O)O)cn1)Nc1ccccc1 36615411 JSUWGBYKRYFCHV-UHFFFAOYSA-N 245.238 1.220 0 40 BDAB COc1cccc([C@](C)(C(=O)O)N(C)C)c1 37357911 JBYRPVKPXOUMHU-GFCCVEGCSA-N 223.272 1.557 0 40 BDAB biogenic Nc1c(C=O)cnn1-c1ccc(Cl)cc1 3852711 XFFNVCFTRUMTLS-UHFFFAOYSA-N 221.647 1.920 0 40 BDAB biogenic Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccsc2)cn1 529995057 STAXULDIRDLVLG-WDEREUQCSA-N 247.323 1.768 0 40 BDAB OCCOC[C@H]1CCN(Cc2ccccc2)C1 79390535 XQOARWVJYUQOOB-AWEZNQCLSA-N 235.327 1.517 0 40 BDAB COc1ccc(COC2CCNCC2)cc1 36963162 OUAFKQJFEYUOIG-UHFFFAOYSA-N 221.300 1.964 0 40 BDAB O=C(O)C/C=C/c1ccc2c(c1)OCO2 34597264 WGBOGQWQWZUBHV-OWOJBTEDSA-N 206.197 1.903 0 40 BDAB O=C(CNC1CC1)Nc1ccc2c(c1)CCC2 37386615 AWCLMHXMRODZSD-UHFFFAOYSA-N 230.311 1.866 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 70052195 AZZQFBFCMJMWKZ-JTQLQIEISA-N 222.263 1.133 0 40 BDAB COC(=O)c1cccc(CCC(=O)O)c1 34116472 OFPPVELHHQODQJ-UHFFFAOYSA-N 208.213 1.490 0 40 BDAB biogenic CC(C)(C)OC(=O)N1CC[C@H](SCCO)C1 79392151 VGGJFNNNWMSUNG-VIFPVBQESA-N 247.360 1.721 0 40 BDAB Nc1ccc([C@H](O)c2ccccc2)cn1 72225127 SMQCUKIZNUUDJL-GFCCVEGCSA-N 200.241 1.746 0 40 BDAB O=C(O)[C@@H]1NCC[C@@H]1c1ccc(Cl)cc1 84016685 LNGZYRIUCRXHCD-NXEZZACHSA-N 225.675 1.870 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1ccc(C)s1 84324099 FEFBPOMBAWHYCZ-SCZZXKLOSA-N 212.270 1.844 0 40 BDAB CN(C)c1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 82341976 VXBIATRBBVEIDS-NWDGAFQWSA-N 234.299 1.140 0 40 BDAB NCc1cccc2c(S(=O)(=O)O)cccc12 198873262 OLILXFBXWWPDAC-UHFFFAOYSA-N 237.280 1.545 0 40 BDAB O=c1[nH]c(Cc2ccon2)nc2cc(F)ccc12 195559245 PIGSUDMOPJXDJP-UHFFFAOYSA-N 245.213 1.641 0 40 BDAB COCC(=O)Nc1ccccc1SC 45866154 FQXUKEJSYAUKSJ-UHFFFAOYSA-N 211.286 1.993 0 40 BDAB Cc1cc(Cl)ccc1S(=O)(=O)O 132543691 RRRJSYNMPZCZSU-UHFFFAOYSA-N 206.650 1.895 0 40 BDAB O=C(NS(=O)(=O)C1CCCC1)c1ccoc1 86054770 QXDQTUIZZXVYMJ-UHFFFAOYSA-N 243.284 1.282 0 40 BDAB C[C@@H]1CN(C(=O)COc2ccccc2)CCO1 40635373 BCGDOZFBHOUUCR-LLVKDONJSA-N 235.283 1.313 0 40 BDAB CN(C)C(=O)C(C)(C)CC1CCOCC1 89761644 LCMNZISWSFGNIS-UHFFFAOYSA-N 213.321 1.918 0 40 BDAB C[C@H]1CCC[C@H](CN2CCCS2(=O)=O)C1 96005603 ODTOUNRZIDJXKP-QWRGUYRKSA-N 231.361 1.848 0 40 BDAB COC(=O)[C@H](C)SCC(=O)C(C)(C)C 97073611 APTVOIMPPQZUIN-ZETCQYMHSA-N 218.318 1.896 0 40 BDAB COC(=O)c1cn(C)c2cc(F)ccc2c1=O 95532208 RFKIQLBSUWYPKN-UHFFFAOYSA-N 235.214 1.464 0 40 BDAB CC(=O)Nc1nc(Br)cs1 91352060 VNBZEVWCBPVJKK-UHFFFAOYSA-N 221.079 1.864 0 40 BDAB Cc1nc(C)c(C(=O)N2CCc3cnccc32)o1 95962896 MSSPHJFSSUTZEI-UHFFFAOYSA-N 243.266 1.889 0 40 BDAB CCC(=O)NC[C@H](O)Cc1ccc(F)cc1F 96502973 NWTHLMUWWKQJJV-SNVBAGLBSA-N 243.253 1.394 0 40 BDAB CCO[C@@H]1C[C@H]1C(=O)NCc1scnc1C 332000163 ZUCVEZYTWWRTDX-RKDXNWHRSA-N 240.328 1.493 0 40 BDAB CCOCC(=O)N1C[C@H]2CCC[C@@]2(COC)C1 96109149 VSAJKHKHQPFTPE-YPMHNXCESA-N 241.331 1.298 0 40 BDAB O=C(NCc1cccc(O)c1)N1CC(F)C1 334417649 OYESQOMSMOXKIM-UHFFFAOYSA-N 224.235 1.256 0 40 BDAB c1cncc(N2CCO[C@H]3CCNCC[C@@H]32)c1 96249521 TYDTXZWSQPKHJR-STQMWFEESA-N 233.315 1.039 0 40 BDAB Nc1ccncc1[S@@](=O)C(F)(F)F 242687653 UMUJSWVVRLFVFZ-CYBMUJFWSA-N 210.180 1.291 0 40 BDAB Cn1nc(NCc2ccc(F)s2)cc1CO 256051422 JCTYUDVICCQQGC-UHFFFAOYSA-N 241.291 1.725 0 40 BDAB CC(C)Cn1nccc1CNCc1ccnn1C 256049675 AXFJKFUREQXHQD-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB Cc1nn(C(C)C)cc1CNCCN(C)C 256054801 XVYUKIRVJISYDV-UHFFFAOYSA-N 224.352 1.424 0 40 BDAB CCS(=O)(=O)NCc1ccccc1C 53644909 BUACFEVHEKMZNT-UHFFFAOYSA-N 213.302 1.434 0 40 BDAB CCn1cnc2c(N3CCCC3)ncnc21 299648021 UTGLTDSZVCSFHQ-UHFFFAOYSA-N 217.276 1.446 0 40 BDAB O=C(O)C(F)(F)c1ccc2c(c1)OCCO2 52232669 MQNFHTOGTMBNEZ-UHFFFAOYSA-N 230.166 1.634 0 40 BDAB COCCN(Cc1ccncc1)C(=O)C1CC1 62018160 GTMXDXBBCAHRSI-UHFFFAOYSA-N 234.299 1.467 0 40 BDAB C[C@@H]1C(=O)NC(=O)c2ccc(Br)n21 575410767 GFOOJXJRLLDDNT-SCSAIBSYSA-N 243.060 1.082 0 40 BDAB CC[C@@H]1CCC[C@H](C)N1Cc1nnn(C)n1 585095646 TXTJEYRPCWGUCD-VHSXEESVSA-N 223.324 1.363 0 40 BDAB CC(C)(CO)n1c(N)nc2ccc(Cl)cc21 675081717 JWCKLBDRHAPSEJ-UHFFFAOYSA-N 239.706 1.999 0 40 BDAB CCN(C)C(=O)c1nn(C2CCCC2)cc1N 685936172 ITHTXHVXVTYNBI-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB Cc1cc(C(=O)N(C)C[C@@H](C)O)c(C)o1 51817389 ODFCGBIANQATGL-SSDOTTSWSA-N 211.261 1.349 0 40 BDAB CC(=O)OC[C@H]1O[C@H](C)CC[C@@H]1OC(C)=O 91252171 AOHDVRJVJZIHEC-PPKCKEKNSA-N 230.260 1.049 0 40 BDAB C[C@@H](O)[C@H]1CCCN(Cc2nccs2)C1 89929634 AIOWJRXKEJMDOW-ZJUUUORDSA-N 226.345 1.736 0 40 BDAB CC(C)[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C 207352924 IRVJMBINNUQSFO-ZJUUUORDSA-N 228.336 1.755 0 40 BDAB O=C(O)c1ccc(CO)cc1Br 145808333 MOVOTWUOAVEBFQ-UHFFFAOYSA-N 231.045 1.640 0 40 BDAB CCC(=O)NC(=S)NCc1ccco1 14257803 YYIHEPACPYWJAJ-UHFFFAOYSA-N 212.274 1.180 0 40 BDAB COc1ccc([C@@]2(C)CNCCO2)cc1OC 11803687 GMEUBMIBGGPSAL-CYBMUJFWSA-N 237.299 1.539 0 40 BDAB Cc1ccc(NC(=O)/C=C2\NC(=O)CS2)cc1 12409063 GJXAMSUVGWUBBP-WUXMJOGZSA-N 248.307 1.638 0 40 BDAB CCCNCc1c(CO)cnc(C)c1O 164003743 RQOVUAXOPQBZPP-UHFFFAOYSA-N 210.277 1.088 0 40 BDAB COCCNc1ncccc1CC[C@H]1CCCN1 607853110 TUPNQMNEDPILDQ-CYBMUJFWSA-N 249.358 1.825 0 40 BDAB O=C(NCCc1ccccc1)c1cc(O)ncn1 253401829 NOIBPCPAIODOPJ-UHFFFAOYSA-N 243.266 1.155 0 40 BDAB Cc1ccc(CNC(=O)Cn2ccnc2)cc1 29594162 HWOXRCXDYWWKBN-UHFFFAOYSA-N 229.283 1.508 0 40 BDAB O=S1(=O)CC[C@H](N2CCCCCC2)C1 4159073 QEYOUGUMHAVMSV-JTQLQIEISA-N 217.334 1.050 0 40 BDAB CN1C(=O)[C@H](c2ccccc2)NC1=S 28405733 NXAUWIJBHLAUCB-QMMMGPOBSA-N 206.270 1.074 0 40 BDAB CCc1nccn1CC1CN(C(=O)[C@H](C)CC)C1 1849479685 KUOPXSPFBJNRNG-LLVKDONJSA-N 249.358 1.950 0 40 BDAB CN(c1ncc(Cl)cn1)[C@@H]1COC[C@@H]1F 585385918 KXYUDIHWDHACJV-JGVFFNPUSA-N 231.658 1.303 0 40 BDAB O=c1cc(O)[nH]c2cc(-c3ccccc3)nn12 103598881 RWMFGGFBMRRNIJ-UHFFFAOYSA-N 227.223 1.395 0 40 BDAB N#Cc1ccc(=Nc2cccc(F)c2)[nH]n1 396959471 YOWMRPPABDBFSD-UHFFFAOYSA-N 214.203 1.653 0 40 BDAB Cc1cccnc1NC(=O)c1ccc(=O)[nH]c1 20304790 NCCKAMPHVILMCZ-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB C[C@H]1CN(c2ccc(C(=O)O)cc2)C[C@@H](C)O1 20079810 OTRDBTJTZUXOKP-AOOOYVTPSA-N 235.283 1.998 0 40 BDAB in-vitro C[C@@H]1COCCN1C(=O)Nc1ccccc1 31664558 WJRHQWITGAXGJG-SNVBAGLBSA-N 220.272 1.939 0 40 BDAB Nc1nnc(-c2cncc(Br)c2)o1 20480885 UKRACWMTBFARPP-UHFFFAOYSA-N 241.048 1.476 0 40 BDAB in-vitro Cc1nnc([C@@H](C)N2C[C@H](C)O[C@H](C)C2)o1 40555318 ODBKXNSRZVLQAF-HRDYMLBCSA-N 225.292 1.548 0 40 BDAB Cc1cc(NN)nc(-c2ccccn2)n1 51152312 XTKNSXOIFQXANU-UHFFFAOYSA-N 201.233 1.133 0 40 BDAB in-vitro C[C@H](Cc1ccco1)NC(=O)c1ccc(=O)[nH]c1 32817669 BZXQBLOSPXOSON-SECBINFHSA-N 246.266 1.329 0 40 BDAB C=CC(=O)N[C@@H]1CCCc2c1cnn2C 37012825 SQDSYZNCXYXKLA-SECBINFHSA-N 205.261 1.100 0 40 BDAB CC(C)CC1=NN2C(=O)CC(=O)N=C2S1 227871 UWZLJAWIRAFERO-UHFFFAOYSA-N 225.273 1.208 0 40 BDAB Cc1ccc2oc(C)[n+](CCC(=O)O)c2c1 394831 DZXZGQDSKCJIGE-UHFFFAOYSA-O 220.248 1.812 0 40 BDAB NC(=O)CN(C(=O)C1CCC1)C1CCCC1 60724848 MANPZIJZGOZGOU-UHFFFAOYSA-N 224.304 1.043 0 40 BDAB C[C@@H](O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 8723305 YREGUOIXHMAUQI-SKDRFNHKSA-N 235.283 1.857 0 40 BDAB O=C(O)c1cc(C(=O)O)c(C(F)(F)F)o1 1509987 MSUIFKYHFANERI-UHFFFAOYSA-N 224.090 1.695 0 40 BDAB COC(=O)c1cc(C)nc(Cl)c1C(=O)O 1715449 XEIPETREABYTTL-UHFFFAOYSA-N 229.619 1.528 0 40 BDAB Cc1nn(-c2ccccc2)c2c1N[S@@](=O)N2 2769738 HFWXRBJNKDGFRJ-INIZCTEOSA-N 234.284 1.597 0 40 BDAB COc1cc2c(cc1N)-c1ccc(N)cc1[C@H]2O 4830655 VXZLPYLSRJWNKP-CQSZACIVSA-N 242.278 1.922 0 40 BDAB Cc1n[nH]c(C)c1CNCc1ccccc1CO 97160046 BSQOKDISYCFFIF-UHFFFAOYSA-N 245.326 1.809 0 40 BDAB O=C(NC[C@@H]1CCCO1)[C@H]1C=CCCC1 8471831 CZPPYZSPCGEACX-QWRGUYRKSA-N 209.289 1.638 0 40 BDAB N[C@H]1CCN(Cc2ccc(Cl)cc2)C1 22942105 GLXIMRGOPABCGC-NSHDSACASA-N 210.708 1.873 0 40 BDAB O=C(NCC1CC1)c1nc(-c2cccnc2)no1 12390937 OZUOEVWZPYBGQQ-UHFFFAOYSA-N 244.254 1.271 0 40 BDAB COc1ccccc1CNCCC(=O)O 20303587 QPCIBZCVJUYMSQ-UHFFFAOYSA-N 209.245 1.260 0 40 BDAB O=C(O)c1ccccc1CC1OCCO1 43214133 IIGRZABTBRLTRK-UHFFFAOYSA-N 208.213 1.300 0 40 BDAB CN1C[C@H]2C[C@]2(NC(=O)c2cccc(F)c2)C1 107253962 OXPPFBGUMWIYTN-MFKMUULPSA-N 234.274 1.260 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCCC2)C1 43304304 PPTRFPMRCBHLQQ-FRRDWIJNSA-N 238.375 1.975 0 40 BDAB Cc1cc(NC(=O)NCC2CC2)n(C)n1 43435768 GRQSLOGHQQDIAL-UHFFFAOYSA-N 208.265 1.260 0 40 BDAB C=CC(=O)Nc1ccc2c(c1)OCCO2 35221578 QSIGDQROAZBBQM-UHFFFAOYSA-N 205.213 1.582 0 40 BDAB CCn1cc(Cl)c(C(=O)NC2CC2)n1 28575509 CLGBKZUGXUMSCR-UHFFFAOYSA-N 213.668 1.449 0 40 BDAB COC(=O)C1(C(=O)OC)[C@H]2CCCC[C@@H]21 100389400 NKYDQIONNPENJX-YUMQZZPRSA-N 212.245 1.139 0 40 BDAB CN[C@@H](c1cccc(F)c1)c1cnn(C)c1 35500276 YNGHYNNGDWYZCK-LBPRGKRZSA-N 219.263 1.868 0 40 BDAB in-vitro CC(C)CN(CC(=O)O)C(=O)c1cccnc1 57526980 TWEUHYVVKDLNJL-UHFFFAOYSA-N 236.271 1.264 0 40 BDAB OC[C@H]1CNC[C@@H]1c1cccc(Cl)c1 105639334 DXYYAFINPZAKJE-MWLCHTKSSA-N 211.692 1.635 0 40 BDAB OC[C@H]1COc2cc(Br)ccc2O1 2048354 GJEZMJKQOBAYTM-ZETCQYMHSA-N 245.072 1.581 0 40 BDAB CC1CCC(NC(=O)[C@@H](C)n2cncn2)CC1 27580684 DLECMMCTIAFAMQ-HSOILSAZSA-N 236.319 1.534 0 40 BDAB C[C@H]1C[C@H]1C(=O)N(CCO)Cc1ccccc1 48132678 XHBDBGMLIVULNJ-WCQYABFASA-N 233.311 1.664 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)c(C)n1 62119286 OILMPNGGUIZWPE-SNVBAGLBSA-N 248.282 1.245 0 40 BDAB COC(=O)c1ccc2c(c1)ncc1c(=O)o[nH]c12 64874536 MPQDDFQWGUWNLT-UHFFFAOYSA-N 244.206 1.456 0 40 BDAB Cc1noc(C)c1CC(=O)NCc1cccnc1 28200529 ULFOLMFJPNQNRA-UHFFFAOYSA-N 245.282 1.545 0 40 BDAB CO[C@@H]1[C@@H](C(=O)O)[C@@]1(C)c1ccccc1 110749064 GSNJTUNVLFGDFW-HOSYDEDBSA-N 206.241 1.674 0 40 BDAB COC1(OC)CCC(OC)(OC)CC1 36420635 YJEPUTKMMMUZAR-UHFFFAOYSA-N 204.266 1.539 0 40 BDAB in-vitro CCCCNC(=O)[C@H](C)N[C@H](CCC)C(=O)O 36840031 CWGPFPBRJFVMNV-VHSXEESVSA-N 244.335 1.134 0 40 BDAB CN(Cc1ccccc1)[C@@H](CN)C1CC1 36883919 WUZZCDOBFVDZCJ-ZDUSSCGKSA-N 204.317 1.856 0 40 BDAB in-vitro C[C@@H](Sc1ccccc1F)C(=O)NC(N)=O 3473512 HLZVNVAIUUEGAR-ZCFIWIBFSA-N 242.275 1.501 0 40 BDAB COc1ccc(NC(=O)N[C@H](C)CO)cc1 12977977 BVEVHHMIWHBZTK-MRVPVSSYSA-N 224.260 1.198 0 40 BDAB O=C(OCc1ccccc1)[C@H]1CCCCN1 48632331 RSEPHCRIRACQML-GFCCVEGCSA-N 219.284 1.872 0 40 BDAB COc1cc(CCCN)cc(OC)c1O 39169509 GSVYQKPSPVNUNT-UHFFFAOYSA-N 211.261 1.301 0 40 BDAB CCCCNC(=O)c1ccc2c(c1)OCO2 4196022 FQGXZBMAADGBOL-UHFFFAOYSA-N 221.256 1.945 0 40 BDAB CC(C)Sc1nnc([C@@H]2CCCN2)o1 5390171 NDDOKYAAYRRSTP-ZETCQYMHSA-N 213.306 1.995 0 40 BDAB C[C@H]1NCC[C@H]1C(=O)NCc1cccc(F)c1 92951059 FBEXUKMMSDFHSO-BXKDBHETSA-N 236.290 1.440 0 40 BDAB C[C@@H]1CCCCN1c1ncnc2c1cnn2C 14207674 JPFLURWELHMBEB-SECBINFHSA-N 231.303 1.742 0 40 BDAB Nc1nc(Cl)c2[nH]cc(Br)c2n1 66323442 BGSFYHGOAANXDC-UHFFFAOYSA-N 247.483 1.956 0 40 BDAB COc1nc(N)nc(-c2ccccc2)n1 5734441 RJBSTXIIQYFNPX-UHFFFAOYSA-N 202.217 1.129 0 40 BDAB CNC(=O)NC(=O)[C@H](C)Nc1cccc(C)c1C 9220636 DCYYTIVICXEUEQ-JTQLQIEISA-N 249.314 1.559 0 40 BDAB O=C([C@H]1CCCNC1)N1CCc2ccccc21 16941882 SMBBBQYTVUGYPP-LBPRGKRZSA-N 230.311 1.575 0 40 BDAB in-vitro O=C(c1ccoc1)N1CC[C@H](N2CCCC2)C1 82266627 KDNWVFMXHCZMIO-LBPRGKRZSA-N 234.299 1.590 0 40 BDAB COC(=O)[C@](C)(NCc1ccccn1)C1CC1 92225536 LHRXCAYMMMCLDY-CYBMUJFWSA-N 234.299 1.513 0 40 BDAB Cc1ccc(CN2CC[C@H](C(N)=O)C2)cc1C 97032517 HJSHWGNPOAAQTM-ZDUSSCGKSA-N 232.327 1.611 0 40 BDAB CN(C)c1cccc(NC(=O)[C@H]2CCOC2)n1 97081970 YRZKBAUTRQOJEN-VIFPVBQESA-N 235.287 1.123 0 40 BDAB COCc1nsc(NC(=O)[C@@H]2C[C@H]2C)n1 97086442 WEKSRNAAESYHBI-PHDIDXHHSA-N 227.289 1.279 0 40 BDAB C[C@H]1[C@@H](N)CCCN1C(=O)OC(C)(C)C 84237412 ZGIHBYXILBKXGA-IUCAKERBSA-N 214.309 1.733 0 40 BDAB in-vitro CCOC(=O)NCCC(=O)OC[C@H]1C[C@@H]1C 84794412 WZYPBDGDYUEEQW-DTWKUNHWSA-N 229.276 1.322 0 40 BDAB Cn1c(COC(=O)C2CCC2)nnc1C1CC1 95469714 LMBPKJQLIHZMDQ-UHFFFAOYSA-N 235.287 1.536 0 40 BDAB Cn1cc(CNC(=O)Nc2cccc(F)c2)cn1 27929173 ZMLIWWXJJWRSNM-UHFFFAOYSA-N 248.261 1.881 0 40 BDAB O=C(O)c1snnc1-c1cccnc1 20444835 FYXCXSNUSVWOBG-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB CCc1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1 67173302 IGZPTBQXMCKODY-NEPJUHHUSA-N 219.284 1.637 0 40 BDAB COc1ccc(C(=O)N2CCN[C@H](C)C2)cc1 62617023 IRPFQZBRAVUSCK-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB CCOC(=O)c1cc(O)c2c(cnn2C)c1 35940261 DMJJOXROKUOVSO-UHFFFAOYSA-N 220.228 1.456 0 40 BDAB CC(C)(C)OC(=O)CCn1cc(C(=O)O)cn1 408716117 JCIKVGIPDJYCKJ-UHFFFAOYSA-N 240.259 1.313 0 40 BDAB Nc1ccccc1NS(=O)(=O)C(F)(F)F 36297469 DPYOORODQNBACJ-UHFFFAOYSA-N 240.206 1.530 0 40 BDAB COc1ccc([C@H](C(=O)O)n2cccn2)cc1 34633054 NDFVBGOFNQZPOC-LLVKDONJSA-N 232.239 1.566 0 40 BDAB NCCOc1ccc(OC(F)(F)F)cc1 36405364 RGCYVYYLTPUBAW-UHFFFAOYSA-N 221.178 1.923 0 40 BDAB Nc1ccc(C(=O)O)c(OC(F)(F)F)c1 38236316 CMTZTHDQTYHVFR-UHFFFAOYSA-N 221.134 1.866 0 40 BDAB COc1ccc(C2=NCSc3ncnn32)cc1 35682908 HXNCOEZKSRWNKW-UHFFFAOYSA-N 246.295 1.645 0 40 BDAB Nc1cc(Cl)ccc1Sc1nncn1N 70462301 MHIZMNVHONIGKI-UHFFFAOYSA-N 241.707 1.379 0 40 BDAB CCN(CC)c1ccc(NS(C)(=O)=O)cn1 36352858 QGGSIUQGRUWQMR-UHFFFAOYSA-N 243.332 1.299 0 40 BDAB Cn1cc(N2CCC[C@H](c3ccncn3)C2)cn1 72357301 FCVYELRRAHTYBH-NSHDSACASA-N 243.314 1.594 0 40 BDAB Fc1ccc(-n2ncc3c2CCNC3)cc1 40441646 MKYQMDIHBVCACW-UHFFFAOYSA-N 217.247 1.657 0 40 BDAB S=C(NCc1ccncc1)Nc1ncccn1 225176997 AWKCPADDJLXKQQ-UHFFFAOYSA-N 245.311 1.358 0 40 BDAB Cc1cc(Nc2ncnc3[nH]ncc23)nn1C 41121045 HKUWQPDADWMLHA-UHFFFAOYSA-N 229.247 1.138 0 40 BDAB COC(=O)C[C@H](C)NCCCOC(C)C 47219198 RBHQYDSVMSQXMM-JTQLQIEISA-N 217.309 1.343 0 40 BDAB COc1ncccc1C(=O)c1nccs1 43210653 XZCCLZGGUFZNLM-UHFFFAOYSA-N 220.253 1.778 0 40 BDAB O=C(O)[C@@H]1NCC[C@@H]1c1cccc(F)c1 83987292 CHUPKCBCMLACTB-NXEZZACHSA-N 209.220 1.356 0 40 BDAB COCCc1nc(C)cc(SCC(=O)O)n1 49468853 OGCHMTRPHNXHMT-UHFFFAOYSA-N 242.300 1.151 0 40 BDAB O=c1[nH]cnc2cc(Cl)nc(Cl)c12 82048354 RSFOPHFEGIMSKX-UHFFFAOYSA-N 216.027 1.625 0 40 BDAB CCOC(=O)C(=O)CN1CCCc2ccccc21 95080499 NGXHDIFRFPQYPV-UHFFFAOYSA-N 247.294 1.571 0 40 BDAB CC[C@H]([C@@H](O)c1ccccc1F)S(C)(=O)=O 96519495 FVAAUYNZWOFFRQ-MNOVXSKESA-N 246.303 1.682 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)C[C@H]32)cc1 96245661 GJFSBWUOYIMQNM-NWDGAFQWSA-N 244.294 1.098 0 40 BDAB CCCc1onc(-c2cncn2C)c1C(=O)O 90167105 CBICRFZHVAUFCZ-UHFFFAOYSA-N 235.243 1.726 0 40 BDAB C[C@H](CO)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 238857046 XWGPEURLQQDWEV-HTXLXMOSSA-N 209.333 1.782 0 40 BDAB O=C1C[C@H](c2nc(-c3ccc(F)cc3)no2)CN1 96530779 VRDBCYQACXHIDY-QMMMGPOBSA-N 247.229 1.479 0 40 BDAB CS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1cccc(Cl)c1 242687463 UGVPEMRDHWBYLJ-UTLUCORTSA-N 245.731 1.178 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCn2nccc2C1 253472196 KAQOAVGMXSGYJH-VIFPVBQESA-N 237.303 1.723 0 40 BDAB Cn1ccc(CN2CC[C@@H](c3ccn[nH]3)C2)n1 257303012 SFKOTNFEHGORJU-SNVBAGLBSA-N 231.303 1.133 0 40 BDAB c1cnc(CN2CCCC[C@@H]2c2ccn[nH]2)cn1 257288646 PVBMHRNSEPHENG-CYBMUJFWSA-N 243.314 1.927 0 40 BDAB CNC(=O)[C@H](C)n1cccc1Br 575410787 IAJNUFVFWZSJSO-LURJTMIESA-N 231.093 1.558 0 40 BDAB C[C@H]1CN(C(=O)COC2(C)CCC2)CCN1C 746291636 ZPRNWTSHXIXHQL-NSHDSACASA-N 240.347 1.108 0 40 BDAB CCCCNC(=O)NCCc1nc(C)no1 65592498 QWMREPIXWJBIND-UHFFFAOYSA-N 226.280 1.020 0 40 BDAB O=c1scnn1C[C@H]1CC2(CCC2)CO1 871666704 PCEKTDKDSUUJHZ-MRVPVSSYSA-N 226.301 1.264 0 40 BDAB C[C@@H](C(N)=O)N(C)CCOc1ccc(F)cc1 16421345 CBMHQFHIUJVNGR-VIFPVBQESA-N 240.278 1.010 0 40 BDAB C[C@@H]1COc2ccc(C(=O)O)cc2N1C 45795911 ALXUVNKYRSRFEY-SSDOTTSWSA-N 207.229 1.602 0 40 BDAB O[C@H]1CCCC[C@@H]1Nc1ncccc1F 54700924 NNYVJPBAIALHNN-UWVGGRQHSA-N 210.252 1.936 0 40 BDAB O=C(NC1CC1)N[C@@H](CO)c1ccc(F)cc1 71909541 CAMHYRKFEWKJIC-NSHDSACASA-N 238.262 1.321 0 40 BDAB O=C(O)c1cc(N2CCCC2=O)ccc1F 37474021 NKHUCLYOABFQOJ-UHFFFAOYSA-N 223.203 1.651 0 40 BDAB in-vitro CC(C)[C@](C)(O)CNC(=O)c1cccn1C 75254309 ASUJLJIKPHSJLY-GFCCVEGCSA-N 224.304 1.162 0 40 BDAB O=C(c1cnccn1)N1CCC(C2CC2)CC1 646774339 AQDRZNFIPNNMIJ-UHFFFAOYSA-N 231.299 1.739 0 40 BDAB c1cc(N2CCC[C@@H](Cc3ccn[nH]3)C2)ncn1 205687773 CEZXGVYMZJBLLA-NSHDSACASA-N 243.314 1.659 0 40 BDAB Nc1nc(-c2cncc(Br)c2)n[nH]1 34957912 KQAHCNRZCOYKNZ-UHFFFAOYSA-N 240.064 1.211 0 40 BDAB Cn1cc(CNCc2cccc(F)c2F)cn1 12395221 ARIJVNFCLVRMEP-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB CNC[C@@H](OC)c1ccc(OC)c(OC)c1 14584741 DYEDYZOGYUEUAY-GFCCVEGCSA-N 225.288 1.611 0 40 BDAB C/C(=C/c1ccccc1)[C@@H](O)S(=O)(=O)O 1618248 RSTMURNVKXYZJE-DMEOUFDRSA-N 228.269 1.296 0 40 BDAB CCC(=O)N(c1nnc(S)s1)C1CC1 4206443 VENZWTXKZARVDJ-UHFFFAOYSA-N 229.330 1.732 0 40 BDAB in-vitro O=c1[nH][nH]c(=S)n1CCc1ccccc1 4204533 KJXNUVNCFDNFIH-UHFFFAOYSA-N 221.285 1.477 0 40 BDAB in-vitro CO[C@H]1CN(Cc2ccccc2)CCC1=O 34462671 BZJUOSKBRSTXDV-ZDUSSCGKSA-N 219.284 1.476 0 40 BDAB in-vitro N=c1nc2c(c[nH]1)Cc1ccc(F)cc1-2 1857793573 SDJVEHHMAAXZND-UHFFFAOYSA-N 201.204 1.599 0 40 BDAB O=CN[C@H]1CCCc2c1sc1nc[nH]c(=O)c21 3161248 AZYLIPRCYXVJGG-ZETCQYMHSA-N 249.295 1.108 0 40 BDAB O=C(NC1CCCCC1)c1c[nH]ccc1=O 22073349 WWOLCXBSFXZUGX-UHFFFAOYSA-N 220.272 1.437 0 40 BDAB O=C1NCC[C@]12CCCN(Cc1ccoc1)C2 96223787 VFEGKQAGVQMSTH-ZDUSSCGKSA-N 234.299 1.382 0 40 BDAB CN(C)C(=O)CN1CCC[C@H]1c1ccccn1 72381812 OFCKZHYJKCIHHX-LBPRGKRZSA-N 233.315 1.307 0 40 BDAB CCc1nn(C)cc1N[C@@H]1COCC1(C)C 313020185 AFNCXEGXUVYKNV-LLVKDONJSA-N 223.320 1.819 0 40 BDAB Cc1cc(O[C@H]2COC[C@H]2N)nc2ccccc12 585651618 FSYPPZOSCOBFQG-YPMHNXCESA-N 244.294 1.648 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)c1ccccn1 28218798 JTJYHMSCUWDQQK-UHFFFAOYSA-N 244.298 1.396 0 40 BDAB OCCc1cccc2c1OC(F)(F)O2 34502054 RHXBXXZZNKREFC-UHFFFAOYSA-N 202.156 1.543 0 40 BDAB Cc1ccccc1NC(=O)CNC[C@H]1CCCO1 20055654 NPRSRDVKENPKIM-GFCCVEGCSA-N 248.326 1.702 0 40 BDAB COc1cccc(Cn2cc(C(=O)O)nn2)c1 50213491 NMUDGZSNGDOAGN-UHFFFAOYSA-N 233.227 1.033 0 40 BDAB O=C(O)c1cnc(N2CCCCC2)cn1 40448483 DXLRZFZELFDDFR-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)NCCOc1ccc(F)cc1 40504399 RMNWPTDKRCZSLK-JOYOIKCWSA-N 237.274 1.977 0 40 BDAB Nc1cccc(C(=O)NCc2cccnc2)c1 365600 CKDOJCKBQWSURG-UHFFFAOYSA-N 227.267 1.594 0 40 BDAB Cc1ccc(C(=O)NCCN2CCCC2)cc1 383072 VMMMENNLKBFHLB-UHFFFAOYSA-N 232.327 1.821 0 40 BDAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NC1CC1 32942946 LAFNJLRNXMFPDJ-MRVPVSSYSA-N 249.266 1.461 0 40 BDAB C[C@H](NS(C)(=O)=O)c1cc(F)ccc1F 32923809 ODRSJXRGUPRNTN-LURJTMIESA-N 235.255 1.575 0 40 BDAB CCCCNC(=O)c1ccnc(OC)c1 32916093 RDSZHDCQPPXEIW-UHFFFAOYSA-N 208.261 1.620 0 40 BDAB CCC(=O)NCCCCN1CCCCC1 1641603 UZQLMBREQLVPOH-UHFFFAOYSA-N 212.337 1.779 0 40 BDAB CC(C)(C)[C@@H](N)C(=O)Nc1ccccn1 77488011 ACNZLRUIGXMARU-VIFPVBQESA-N 207.277 1.394 0 40 BDAB O=C(CCCc1ccccn1)Nc1nncs1 78451046 XJQVQIGNWDSXQF-UHFFFAOYSA-N 248.311 1.895 0 40 BDAB Cc1cccc(C)c1N1C(N)=NC(N)=NC1(C)C 1680767 JDQXWWZDWBORMC-UHFFFAOYSA-N 245.330 1.489 0 40 BDAB CCOC(=O)Cc1cnc(C)nc1Cl 2019251 UXHQKBUDSNPVJV-UHFFFAOYSA-N 214.652 1.544 0 40 BDAB O=C(Nc1ccccc1F)Nn1cnnc1 6343742 ULJMXZBTFUVURB-UHFFFAOYSA-N 221.195 1.193 0 40 BDAB COC(=O)c1cc(=O)nc(-c2ccccc2)s1 6453100 KCGONIGQNRRJFD-UHFFFAOYSA-N 247.275 1.957 0 40 BDAB O=C(CCc1nnc(S)o1)Nc1ccccc1 6575426 UNEMIDBEHDSAKJ-UHFFFAOYSA-N 249.295 1.930 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](O)C1(C)C 82370294 YAYZGFMHPAODEG-MRVPVSSYSA-N 215.293 1.767 0 40 BDAB CSc1nc(O)c2nc(SC)[nH]c2n1 8581271 LYRNCGQEEUVLKE-UHFFFAOYSA-N 228.302 1.502 0 40 BDAB CCOC(=O)[C@@H](C)c1nc2ccccc2[nH]c1=O 8653784 CVOVFRILKMNGBC-QMMMGPOBSA-N 246.266 1.590 0 40 BDAB CC(C)(C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104650864 JYHCINVLUQHXKL-AATLWQCWSA-N 219.284 1.592 0 40 BDAB OCCOCc1ccc(O)c2ncccc12 57347345 GXVUSZDMAJRRCR-UHFFFAOYSA-N 219.240 1.449 0 40 BDAB CCN1CCC[C@H]1CNC[C@@H](O)c1ccccc1 23352026 LAXHKLZXVYCQDQ-LSDHHAIUSA-N 248.370 1.794 0 40 BDAB C[C@@H](Cn1cccn1)NCc1ccccn1 35272195 FWWRQWMQGDNGSN-NSHDSACASA-N 216.288 1.456 0 40 BDAB Cc1ccc(C(=O)[C@H](C)S(C)(=O)=O)cc1 54929965 BBFSXBWCPNSMPM-VIFPVBQESA-N 226.297 1.611 0 40 BDAB CN1C(=O)[C@@H](C(=O)O)[C@@H]2C[C@@H]1Oc1ccccc12 100499714 HBESDSVSEHUBNQ-MIMYLULJSA-N 247.250 1.052 0 40 BDAB CNC(=O)Cc1noc(C[C@@H]2C[C@@H]3CC[C@@H]2C3)n1 102681927 IPQGOTXUKZCIFD-BBBLOLIVSA-N 249.314 1.337 0 40 BDAB NCCOc1ccc(C(F)(F)F)cn1 51870240 JPOORKHHZQWMRF-UHFFFAOYSA-N 206.167 1.438 0 40 BDAB O=C1N[C@H](c2cccnc2)Nc2ccccc21 11535727 ZQROQEKRGLIYPL-GFCCVEGCSA-N 225.251 1.936 0 40 BDAB biogenic CSc1nnc(NC[C@@H]2CCCO2)s1 48353951 GQWFMKFVERRNEV-LURJTMIESA-N 231.346 1.851 0 40 BDAB O=C(C1CCC1)N1CCN(Cc2ccco2)CC1 13324293 JHWMDJKXSBLEMT-UHFFFAOYSA-N 248.326 1.724 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)CCn1cccn1 65605205 LXALLMHXISZLKI-NSHDSACASA-N 247.298 1.614 0 40 BDAB CCc1nc2ccccc2c2nc(N)nn12 4511135 YADOIHDYDUDBBZ-UHFFFAOYSA-N 213.244 1.422 0 40 BDAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN1 19409398 XFGPEILKBFQKNZ-SNVBAGLBSA-N 234.299 1.694 0 40 BDAB CC(C)CC(=O)N1CCc2nc(N)sc2C1 19961785 PYTPQPSKLUXZIY-UHFFFAOYSA-N 239.344 1.656 0 40 BDAB Cc1ccc([C@H]2CCN[C@@H]2C(=O)O)cc1 83985829 ROAUUQRQVSCSAZ-MNOVXSKESA-N 205.257 1.525 0 40 BDAB Cc1cc(Br)ccc1[C@H](N)CO 72198662 APVGIIBNVUYYIO-SECBINFHSA-N 230.105 1.750 0 40 BDAB COc1ccc(C(=O)N[C@H]2CCOC2)cc1F 97229563 YWDPQRBWCHNUNY-VIFPVBQESA-N 239.246 1.353 0 40 BDAB CCCCCN1CC(=O)N[C@H]1c1cncs1 97052991 PATUWGYUGHMNPP-LLVKDONJSA-N 239.344 1.764 0 40 BDAB COc1ccc(C(=O)O)c(OC(F)F)c1 42372632 AXSNVRIMTHVVSI-UHFFFAOYSA-N 218.155 1.995 0 40 BDAB in-vitro C[C@H]1CNC[C@H](C)N(C(=O)OC(C)(C)C)C1 1554770436 SZYKEFDUYXJPLR-UWVGGRQHSA-N 228.336 1.851 0 40 BDAB Cc1nn(-c2ccccn2)c(C)c1C(=O)O 22176590 VWEFKMQPNDCLII-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB CC1=C2C(=O)Oc3ccccc3[C@@H]2NC(=S)N1 408972971 JAXCROXIAWZAIU-JTQLQIEISA-N 246.291 1.398 0 40 BDAB CCNC(=O)c1cn(C)c2ccccc2c1=O 408713429 YJQPWIAFTUDQFP-UHFFFAOYSA-N 230.267 1.288 0 40 BDAB Cc1n[nH]c(C)c1N1C(=O)c2ccccc2C1=O 36736440 FBASCCUFDXZMTQ-UHFFFAOYSA-N 241.250 1.827 0 40 BDAB O=C(O)c1ccccc1S(=O)(=O)C(F)F 36819350 XLEBSMWWVRWRTM-UHFFFAOYSA-N 236.195 1.381 0 40 BDAB COc1cc2c(cc1O)CCN(C(C)=O)C2 3847296 SVBBUPNPBXZNNI-UHFFFAOYSA-N 221.256 1.305 0 40 BDAB biogenic O=C(O)[C@@H]1CCc2[nH]c(C(F)(F)F)nc2C1 76093201 LJNVRIOGWAZYJL-SCSAIBSYSA-N 234.177 1.618 0 40 BDAB Cc1ccc(NC(=O)C2CCOCC2)nc1 32815048 JALUXNHULVEGOG-UHFFFAOYSA-N 220.272 1.755 0 40 BDAB COC[C@H](C)n1cnc2ccc(OC)cc2c1=O 32508960 IOMQEEJTCGROBI-VIFPVBQESA-N 248.282 1.613 0 40 BDAB Cc1cc(-c2cncnc2C2CCNCC2)on1 72373567 VCLOWINNYJUTQH-UHFFFAOYSA-N 244.298 1.907 0 40 BDAB CCOC(=O)[C@@H](N)c1cccc(OCC)c1 33407662 GRWMGGLSOKMMBS-NSHDSACASA-N 223.272 1.648 0 40 BDAB Cc1cc(I)ncc1C=O 72225971 QTIUHKWOZSUWSX-UHFFFAOYSA-N 247.035 1.807 0 40 BDAB C[C@H](c1ccco1)N(C)C(=O)[C@@H]1CCCO1 71867087 IEFAMWSSIWSLNO-KOLCDFICSA-N 223.272 1.978 0 40 BDAB NC1CCN(C(=O)c2cc(Cl)c[nH]2)CC1 36753389 CPEQTSJGJWVATE-UHFFFAOYSA-N 227.695 1.231 0 40 BDAB COc1ccc(C2(CN)CCOCC2)nc1 75090133 CTYFSOQJQVOKJH-UHFFFAOYSA-N 222.288 1.097 0 40 BDAB CCOC(=O)C[C@@H]1CCO[C@@H]1OCC 85397173 MHAPELXMSNWURG-WPRPVWTQSA-N 202.250 1.339 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1ccccc1 229557223 STJJURMZPVFYMP-WCQYABFASA-N 205.301 1.590 0 40 BDAB CN1C[C@@H](N)[C@H](c2ccccc2Cl)C1 82373826 HHFMGYILVGZFJM-GXSJLCMTSA-N 210.708 1.696 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2cccc(O)c2)O1 85394046 AAVHJLVLMCBWPX-SCZZXKLOSA-N 222.196 1.081 0 40 BDAB COC[C@H](C)NC(=O)Cc1cccc(OC)c1 40161031 MSXBVVXYVJBRMD-JTQLQIEISA-N 237.299 1.389 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NC1CCN(C2CC2)CC1 43937685 VSPSYRHBGGJCKH-SKDRFNHKSA-N 222.332 1.385 0 40 BDAB CCOC(=O)c1cccc(N2CCCC2=O)c1 45920735 CCZAQUSJUOKUJT-UHFFFAOYSA-N 233.267 1.990 0 40 BDAB O=C(N[C@@H]1C[C@H]1c1ccsc1)c1cnn[nH]1 530000157 YXCAQSXANSYUAR-JGVFFNPUSA-N 234.284 1.152 0 40 BDAB NC(=O)c1ccc(-c2ccc(F)c(N)c2)o1 226301874 XQGDHTRILFCQIL-UHFFFAOYSA-N 220.203 1.767 0 40 BDAB Cc1noc([C@H](C)Sc2nccn2C)n1 42650851 JIGCWZREVFTTHH-LURJTMIESA-N 224.289 1.965 0 40 BDAB Cc1c(CCC(=O)O)c(=O)oc2cc(N)ccc12 98175205 QKDMRMVKXDHVBF-UHFFFAOYSA-N 247.250 1.701 0 40 BDAB Cc1ccc(C(=O)[C@H]2C[C@@H]2C(=O)O)cc1 144562276 FWPPIRLWPCFDST-UWVGGRQHSA-N 204.225 1.898 0 40 BDAB C[C@H]1CC(C)(C)C[C@@](CO)(NCC(=O)O)C1 237772881 LNLPYBMJIRSSFB-CABZTGNLSA-N 229.320 1.238 0 40 BDAB Cc1noc(-c2cc([C@H]3CCCNC3)n[nH]2)n1 96516112 CAPLAOROKZWZFM-QMMMGPOBSA-N 233.275 1.235 0 40 BDAB NC(=O)c1cccnc1O[C@H]1CCSC1 252522997 BPVAKXUAAOBJBR-ZETCQYMHSA-N 224.285 1.065 0 40 BDAB COC(=O)c1cn(C)c(=O)cc1-c1ccsc1 390828888 VEBLTBPGXGLHRP-UHFFFAOYSA-N 249.291 1.900 0 40 BDAB CCCNC(=O)c1ccc(OC)c(F)c1 70192803 NIGZQLAGWGAGJZ-UHFFFAOYSA-N 211.236 1.974 0 40 BDAB O=C(Nc1nncs1)c1ccc2c(c1)CCO2 31891520 WWUMEZORLVLOJS-UHFFFAOYSA-N 247.279 1.725 0 40 BDAB CC(C)CNC(=O)c1c[nH]c2ccccc2c1=O 32655891 ZJGIAOAXTCMIEX-UHFFFAOYSA-N 244.294 1.914 0 40 BDAB CC(C)CCOCCn1cnnc1[S@](C)=O 71899932 UDRBXJYLVZWEBI-MRXNPFEDSA-N 245.348 1.078 0 40 BDAB C[C@H]1CN(C(=O)NCc2ccsc2)CCO1 46025779 WVOXABXIINTKLF-VIFPVBQESA-N 240.328 1.678 0 40 BDAB CCc1ncnc(NC2(CO)CCCC2)c1F 95981604 PIGGDMPNDSEDQM-UHFFFAOYSA-N 239.294 1.895 0 40 BDAB Cc1cnc(CN2CCC[C@@](C)(CO)C2)o1 95434305 XYHVLRITNXEIPA-GFCCVEGCSA-N 224.304 1.577 0 40 BDAB CCN(CC)C(=O)Nc1cccn(C)c1=O 98014267 ROIFWMVICVPYEC-UHFFFAOYSA-N 223.276 1.259 0 40 BDAB Cc1csc(O[C@H]2COC[C@@H]2N(C)C)n1 585652499 OGLGFHXXOYFAJE-IUCAKERBSA-N 228.317 1.159 0 40 BDAB O=C(O)[C@@H](O)Cc1ccccc1Br 35067853 AYQJHOHINJJANF-QMMMGPOBSA-N 245.072 1.437 0 40 BDAB COC(=O)C[C@@H](c1ccccc1)N1CC1 5605703 QOLYVTCWTNUFPI-NSHDSACASA-N 205.257 1.606 0 40 BDAB COc1ccc2c(c1)C[C@@H](CCN)C(=O)N2 11982899 MPEDRNOBJCJUCH-MRVPVSSYSA-N 220.272 1.155 0 40 BDAB COC(=O)c1cnn(-c2ccccc2)n1 12904248 BZUCEKRFVHYFOT-UHFFFAOYSA-N 203.201 1.054 0 40 BDAB CCC(=O)Nc1ccc(C(=O)N(C)C)cc1 13625056 ZFVSURWIHUXLGI-UHFFFAOYSA-N 220.272 1.737 0 40 BDAB Cc1[nH]ncc1-c1cncc(C[C@H]2CCNC2)n1 205694104 UQWOZVVFXXNAJW-SNVBAGLBSA-N 243.314 1.327 0 40 BDAB CC(C)(C)OC(=O)Nc1cnc(CO)cn1 33414768 VLZKMTFRXYTMGF-UHFFFAOYSA-N 225.248 1.316 0 40 BDAB in-vitro Cc1ccccc1NC(=O)CN1CCN(C)CC1 19237308 PMUMXJFDGVQJNX-UHFFFAOYSA-N 247.342 1.181 0 40 BDAB CCC(C)(C)C(=O)N1C[C@H](C)[C@@H](N(C)C)C1 78895309 JLGVYENMQWORNN-QWRGUYRKSA-N 226.364 1.831 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)[C@H]3CCOC3)C[C@H]2O1 1565555195 AFNHVFBFRHRAOX-NOOOWODRSA-N 239.315 1.049 0 40 BDAB Cc1cccc(-n2cc[nH]c(=O)c2=O)c1C 13362842 CPNSKIGEJUBDIB-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB COC(=O)NCCc1ccc(N(C)C)cc1 21085269 MYPMLWYOXYKDQZ-UHFFFAOYSA-N 222.288 1.651 0 40 BDAB Cc1ccnc(OC[C@H]2CCCCN2C)n1 585651432 MIQHWDFNRNQJRU-LLVKDONJSA-N 221.304 1.648 0 40 BDAB CCc1cc(C(=O)N(C)Cc2cc(C)on2)[nH]n1 30682054 RJSDDCQUKCSMSQ-UHFFFAOYSA-N 248.286 1.541 0 40 BDAB CCCn1c(O)nnc1SCCN(C)C 40456979 ZIPXFLBCMBAYEW-UHFFFAOYSA-N 230.337 1.047 0 40 BDAB CCO[C@@H](C)C(=O)Nc1nc2c(s1)CCC2 40523544 LGJOMUKKKBAUAY-ZETCQYMHSA-N 240.328 1.995 0 40 BDAB CN1CCN(C(=O)CCc2cccs2)CC1 32674510 LAPLYVWQINVRHT-UHFFFAOYSA-N 238.356 1.455 0 40 BDAB COC(=O)c1ccccc1NC(=O)c1cc[nH]n1 45740 KGHZNISUOCZGOG-UHFFFAOYSA-N 245.238 1.449 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)OCC(=O)c1ccc[nH]1 2644883 YWFQOGZCCCJDIK-SFYZADRCSA-N 207.229 1.397 0 40 BDAB COCC(=O)NC[C@@H](C)N1CCc2ccccc21 33055373 OATBVYHFZHJTAH-LLVKDONJSA-N 248.326 1.200 0 40 BDAB COC(OC)[C@H]1CC=CCC[C@H]1C(=O)O 1610946 NIBCDSVXZYFEEN-BDAKNGLRSA-N 214.261 1.662 0 40 BDAB COC(=O)[C@H]1CCc2nnc(-c3ccccc3)n21 1622849 AMTYBEMFFVEGHG-SNVBAGLBSA-N 243.266 1.605 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](OCCO)C1 79390479 AXLUYCAMBZUYNI-SNVBAGLBSA-N 245.319 1.395 0 40 BDAB Cc1cnc2c(ccc3c2nc(N)n3C)n1 2570194 LDBGZSRZUHNKMJ-UHFFFAOYSA-N 213.244 1.407 0 40 BDAB in-vitro CCN(CC)CCNC(=O)c1cccc(N)c1 22223351 NFGFDYHTOKACDO-UHFFFAOYSA-N 235.331 1.340 0 40 BDAB in-vitro CCOC(=O)C[C@@H]1C[C@H](C)[C@H](O)C1(C)C 4974231 UKCJPXZHJFXEOP-QXEWZRGKSA-N 214.305 1.983 0 40 BDAB CCOC(=O)C1=C(C)SC2=NCCCCN21 6954599 JAXNZQHVDVZBNW-UHFFFAOYSA-N 240.328 1.980 0 40 BDAB CCOC(=O)[C@@](C)(N)Cc1ccccc1 34171641 XKINIYKYOMQSRO-LBPRGKRZSA-N 207.273 1.510 0 40 BDAB biogenic,in-vitro O=CNCc1ccccc1OC(F)F 3097779 LFBSKIQWXWWBRP-UHFFFAOYSA-N 201.172 1.534 0 40 BDAB CSc1nnc(C)n1NC(=O)c1cccnc1 9972736 HCEYHEUAAFKJPJ-UHFFFAOYSA-N 249.299 1.087 0 40 BDAB COc1cccc([C@H]2C[C@@H]2CN)c1OC 54586872 UEPSALDSZBPAMV-SCZZXKLOSA-N 207.273 1.766 0 40 BDAB CC(C)N(C)C(=O)CN1CCCC[C@H]1[C@H](C)O 106791661 GPDBGZGOZCANGZ-RYUDHWBXSA-N 242.363 1.089 0 40 BDAB COc1ccccc1OCc1nnc(N)o1 26443178 GEAJENUTDQCTPJ-UHFFFAOYSA-N 221.216 1.239 0 40 BDAB COC(=O)CSc1ncnc2ccccc12 3395340 CSWLJKXXJYPPTB-UHFFFAOYSA-N 234.280 1.895 0 40 BDAB O=C(NCCCN1CCCC1)c1ccccc1O 44895504 LWWJDCZYXCHUIF-UHFFFAOYSA-N 248.326 1.608 0 40 BDAB c1ccc(-n2nnnc2S[C@H]2CCNC2)cc1 51784001 JPTCRJBEPLLION-JTQLQIEISA-N 247.327 1.116 0 40 BDAB COc1ccccc1CC(=O)N(C)OC 40443024 BHOFQTRXUJNKAF-UHFFFAOYSA-N 209.245 1.258 0 40 BDAB N[C@H](CC(=O)O)Cc1ccccc1Cl 2385915 URIOIHMVAXZFMB-QMMMGPOBSA-N 213.664 1.685 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(-n2cncn2)cc1 29199751 KDLRAHKVIGZFDP-SKDRFNHKSA-N 242.282 1.862 0 40 BDAB O=C(O)[C@@H]1CCCN1c1nc2ccccc2o1 38008207 XZDROSVGWGPGLE-VIFPVBQESA-N 232.239 1.881 0 40 BDAB Cc1ccccc1OC[C@@H](O)CN1CC=CCC1 3637819 SHAMZCLZESSQBD-AWEZNQCLSA-N 247.338 1.997 0 40 BDAB in-man CCC(=O)N1CCO[C@@H](c2ccccc2)C1 38569717 SLKPHMZZUJWJKN-GFCCVEGCSA-N 219.284 1.997 0 40 BDAB O=C(O)CCCCCNC(=O)C1CC=CC1 82865915 OVVWCMPUMDANRB-UHFFFAOYSA-N 225.288 1.714 0 40 BDAB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)O 9646795 BUVFACKZPHADQE-MRVPVSSYSA-N 217.224 1.586 0 40 BDAB in-vitro CCCCCNC(=O)N[C@H](C)C(=O)NCC 65542723 AQHGUYODGDXFDS-SECBINFHSA-N 229.324 1.000 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccc2c(c1)OCO2 14254198 LCCZPAHAWOOASL-SSDOTTSWSA-N 243.284 1.026 0 40 BDAB C[C@@H](Oc1ccc(F)cc1)[C@H](O)CCN(C)C 5696627 PAJIAAWOFBIJMM-ZWNOBZJWSA-N 241.306 1.906 0 40 BDAB CCCCNc1ncc(C(=O)OCC)c(N)n1 19796854 PRRZMPRQWZZHGN-UHFFFAOYSA-N 238.291 1.448 0 40 BDAB C[C@@H](Cn1cncn1)NCc1cccs1 67504919 KDSMDKYNKBPCIK-VIFPVBQESA-N 222.317 1.518 0 40 BDAB CCN(C)C(=O)Nc1ccn(CCCOC)n1 77514267 VEPHETNNGBKKBI-UHFFFAOYSA-N 240.307 1.403 0 40 BDAB CCOc1nc2ccc(C(=O)O)cc2[nH]1 87117295 LUCPBXJXCASKCZ-UHFFFAOYSA-N 206.201 1.660 0 40 BDAB in-vitro Cn1cc([C@@H]2CCCN2C(=O)c2ccn[nH]2)cn1 71796775 VVXHLJJYXPIZNE-NSHDSACASA-N 245.286 1.121 0 40 BDAB O=C(O)CSCC(=O)N1CCCCCC1 16971359 CIRINEPDWCIQGR-UHFFFAOYSA-N 231.317 1.207 0 40 BDAB NC(=O)C1CCN(CCOc2ccccc2)CC1 8317214 ARWZMJXIHBFLBV-UHFFFAOYSA-N 248.326 1.263 0 40 BDAB NC[C@H]1CCCN1C(=O)[C@H]1COc2ccccc21 70393849 ORRFIMOCGYGGJR-PWSUYJOCSA-N 246.310 1.112 0 40 BDAB CONC(=O)c1ccc(Br)cn1 82393632 FXLZEXWBPMXEGH-UHFFFAOYSA-N 231.049 1.135 0 40 BDAB CC(C)N(C[C@H](C)O)C(=O)Nc1cccnc1 69743356 SNJBURSIURFLQX-JTQLQIEISA-N 237.303 1.705 0 40 BDAB COc1ccc(CN2CCC[C@@H]2C(=O)O)cc1 8699074 WWZHGZMJBQBOAR-GFCCVEGCSA-N 235.283 1.744 0 40 BDAB Cc1ccc(-c2cc(=O)n(C)cn2)cc1 22604840 KGEGSHVLNNLYBP-UHFFFAOYSA-N 200.241 1.756 0 40 BDAB COC(=O)C[C@H](C)C(=O)N[C@H](C)C(C)(C)C 84636904 GELWZQVKCBYMRP-DTWKUNHWSA-N 229.320 1.736 0 40 BDAB CCNC(=O)NC(C)(C)C(=O)N(C)CC(C)C 84791065 YEWOJMBTDAZUHI-UHFFFAOYSA-N 243.351 1.199 0 40 BDAB Cc1cc(N(CCO)C2CC2)nc(C2CC2)n1 85706391 DSFUHZMTSQUZTA-UHFFFAOYSA-N 233.315 1.624 0 40 BDAB CC1(C)CN(Cc2ccccc2)C[C@@H]1O 115450841 CLPRUSDTBLKDJO-LBPRGKRZSA-N 205.301 1.889 0 40 BDAB Cc1noc(CN(C)CCc2ccncc2)n1 121497322 KLMHIPFPTKDYIR-UHFFFAOYSA-N 232.287 1.448 0 40 BDAB CN1C(=O)c2ccccc2[C@H]1CNC(=O)C1CC1 529992742 FGHPDZKRWZXQSE-GFCCVEGCSA-N 244.294 1.340 0 40 BDAB COC(=O)/C=C\c1cnc2[nH]ccc2c1 77020721 SWDITGRTPKJPDC-IHWYPQMZSA-N 202.213 1.749 0 40 BDAB Cc1ccc(C2=NO[C@@](C)(C(=O)O)C2)o1 71981042 ORTMKAQEDXSSQW-SNVBAGLBSA-N 209.201 1.556 0 40 BDAB CCN1CCN(c2ncc(CNC)cc2C)CC1 72222598 DZQKZIFDHFWDPG-UHFFFAOYSA-N 248.374 1.251 0 40 BDAB O=C(O)C1=CCCN(C(=O)c2ccccc2)C1 72226964 CQYCVKAODVXHHB-UHFFFAOYSA-N 231.251 1.544 0 40 BDAB COc1cc(N)ccc1Sc1nc(C)n[nH]1 70462288 HUTCTGUWQMSSNB-UHFFFAOYSA-N 236.300 1.855 0 40 BDAB CCN(CC)CCN1CCN[C@@H]2CCC[C@@H]21 225715840 PDUDSHLNNBVZFM-OLZOCXBDSA-N 225.380 1.155 0 40 BDAB NNc1nccc(Nc2ccccc2)n1 44845838 UBCXWVKAAGNQOL-UHFFFAOYSA-N 201.233 1.506 0 40 BDAB Cn1nccc1-c1nn2c(C3CC3)nnc2s1 44903233 ZIGZYMOGUJGOCE-UHFFFAOYSA-N 246.299 1.464 0 40 BDAB CC(C)(C)C(=O)N1CCN(c2ccncc2)CC1 40464822 YKKNIMATBXFWPH-UHFFFAOYSA-N 247.342 1.776 0 40 BDAB O=Cc1ccc(N2CCC[C@H](O)C2)cc1 42468896 ZOZNBTDPGYNJEM-LBPRGKRZSA-N 205.257 1.460 0 40 BDAB O=C1C[C@H](C(F)(F)F)Cc2ncncc21 85399228 GALGTYQCGXWXSA-RXMQYKEDSA-N 216.162 1.784 0 40 BDAB COc1ccc(C(=O)N2CC=CCC2)cn1 238832918 GINKFSMGRYJWPQ-UHFFFAOYSA-N 218.256 1.492 0 40 BDAB Cc1n[nH]c([C@@H](NC(=O)[C@H]2C[C@@H]2C)C(C)C)n1 96418559 HJMPDYGCXCDDDV-HGNGGELXSA-N 236.319 1.582 0 40 BDAB Cc1ccc(N2C[C@@]3(CCNC3)CC2=O)cc1 96239423 ZHJCOBGNRSKWFM-AWEZNQCLSA-N 230.311 1.711 0 40 BDAB COC(=O)c1ccc(C(=O)OCCF)s1 96416261 CYDKWYDHWLRARZ-UHFFFAOYSA-N 232.232 1.661 0 40 BDAB CS[C@H]1CCN(C(=O)c2ccncc2)C1 618254178 MITSDFVHPYSTLH-JTQLQIEISA-N 222.313 1.659 0 40 BDAB c1ccc2c(c1)[C@@H]1CNC[C@@H]1[C@H]2N1CCOCC1 96251704 BJCZPLYUPKPHRG-KKUMJFAQSA-N 244.338 1.377 0 40 BDAB CC(C)Cn1ncc2c(O)nc(Cl)nc21 96511389 LUJHIIWHOUINMZ-UHFFFAOYSA-N 226.667 1.841 0 40 BDAB C[C@]1(O)CNCC[C@@H]1Oc1cccc(F)c1 257293410 QPJBLWDEKKDFGB-RYUDHWBXSA-N 225.263 1.317 0 40 BDAB COC(=O)[C@@H](C)n1cccc1Br 575411046 YXZKGEXNECVWHJ-ZCFIWIBFSA-N 232.077 1.985 0 40 BDAB OC[C@H]1CCn2cncc2CN1Cc1ccco1 585096879 DYYJUSJTSJWXGT-LLVKDONJSA-N 247.298 1.243 0 40 BDAB Nc1cc(Br)n(CC(F)F)n1 953061394 OXJNBEOIGYRHBY-UHFFFAOYSA-N 226.024 1.493 0 40 BDAB N[C@@H](CO)Cc1cccc2ccccc12 43193624 IOXYAALIVGXTGR-GFCCVEGCSA-N 201.269 1.702 0 40 BDAB Brc1cnn(CCn2cccn2)c1 49326554 QIFPNYQMCBCHGW-UHFFFAOYSA-N 241.092 1.542 0 40 BDAB Cc1ccc(CN(C)C(=O)C2(C(=O)O)CC2)o1 50290875 MYPZZAVKLHWLFY-UHFFFAOYSA-N 237.255 1.411 0 40 BDAB CCC(CC)(CO)CNC1CSC1 308246053 VUBJBWHYLYKLHE-UHFFFAOYSA-N 203.351 1.490 0 40 BDAB CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 5153377 MTUZLFBKKNTLNL-UHFFFAOYSA-N 230.267 1.480 0 40 BDAB CC1(C)CCSC[C@@]12OC[C@@H](CN)O2 134982592 DCKVYYCQHXITIP-SCZZXKLOSA-N 217.334 1.220 0 40 BDAB C[C@]12CCC3(CC(=O)[C@@H]1CC[C@@H]2O)OCCO3 5641476 UQQVJLNEKYIZSZ-DLOVCJGASA-N 240.299 1.260 0 40 BDAB CC1=NNC(=O)CSc2nc3ccccc3n21 5249936 KQVHKLOIQXRYCZ-UHFFFAOYSA-N 246.295 1.440 0 40 BDAB CC1=C(C(=O)O)[C@H](c2ccccc2)CC(=O)N1 5497432 MNMDMPKCLQCVPF-JTQLQIEISA-N 231.251 1.649 0 40 BDAB Cc1ccc(NC(=O)c2cc[n+]([O-])cc2)nc1 16494385 UDIYZKNOAMCIPB-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB Cc1cc(=O)n(/C=C/C(=O)O)c2ccccc12 1583345 JROXVBFAAWBWGZ-VOTSOKGWSA-N 229.235 1.865 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CCC(=O)C1 204134835 UWFBQVQMICSVPI-QMMMGPOBSA-N 213.277 1.975 0 40 BDAB c1cnc(N2CCC[C@H]2Cn2cccn2)nc1 205706931 DCXOFQRKEJICJJ-NSHDSACASA-N 229.287 1.342 0 40 BDAB CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)O 19506181 ZVKYKDYNVWTJKF-ZETCQYMHSA-N 231.317 1.409 0 40 BDAB in-vitro CC(=O)N1CCC[C@H](c2n[nH]c3ncccc23)C1 19695515 XGWZIFQBBCYEOZ-JTQLQIEISA-N 244.298 1.684 0 40 BDAB COC(=O)[C@]1(C)NCCc2c1[nH]c1ccccc21 31438670 SKAHIUROFYZNQA-CQSZACIVSA-N 244.294 1.702 0 40 BDAB O=C1NCCn2c1c(F)c1cc(F)ccc12 1857793362 GPHPMLUSPHELGV-UHFFFAOYSA-N 222.194 1.663 0 40 BDAB COCCN(C)CCCC1CCNCC1 50953219 DBFKYYJTCHCDRN-UHFFFAOYSA-N 214.353 1.344 0 40 BDAB CCN(CC)S(=O)(=O)N(C)[C@@H](C)C1CC1 40490082 MQODLPNUENCXQP-VIFPVBQESA-N 234.365 1.303 0 40 BDAB Cc1nccc(N(C2CC2)[C@@H]2CC[C@@H]2O)n1 585298500 WCEUXOZABJYESV-MNOVXSKESA-N 219.288 1.277 0 40 BDAB CN(C)C(=O)CCc1nc(-c2ccccn2)no1 32914282 HAJMCOKVBVSOFK-UHFFFAOYSA-N 246.270 1.152 0 40 BDAB O=C(O)Cc1nc(COc2ccccc2)n[nH]1 40162978 RKDURUPUGVBJDS-UHFFFAOYSA-N 233.227 1.011 0 40 BDAB Cc1nnc(NC(=O)CC[C@H]2CCCO2)s1 31877572 WQTBZXDVXPOMSH-MRVPVSSYSA-N 241.316 1.744 0 40 BDAB S=c1[nH]ncn1CCc1ccccn1 20583432 CGZBCUJMSHBRJJ-UHFFFAOYSA-N 206.274 1.578 0 40 BDAB in-vitro CC(C)N1CCC(NC(=O)[C@H]2CCCO2)CC1 20549637 KHRSXDQJNPDAHE-GFCCVEGCSA-N 240.347 1.154 0 40 BDAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1 32201129 GECYSAKXNONOKB-LBPRGKRZSA-N 247.294 1.297 0 40 BDAB CC[C@@H]1C(=O)c2ccccc2S1(=O)=O 339698 QGORIRPNIXUMQP-MRVPVSSYSA-N 210.254 1.435 0 40 BDAB CSc1nc(-c2ccco2)nn1C(C)=O 807053 ICIJWZGATWZFLW-UHFFFAOYSA-N 223.257 1.920 0 40 BDAB CC(=O)N[C@@H](C(=O)N1CCCC[C@@H]1C)C(C)C 33028667 ABKLJTDTLCDEEK-CMPLNLGQSA-N 240.347 1.548 0 40 BDAB C[C@H]1CC(=O)c2cc3oc(=O)n(C)c3cc21 1583567 MAAQCVAEEVPAAX-LURJTMIESA-N 217.224 1.821 0 40 BDAB CCC[C@H]1CCCCC12C(=O)NC(=O)NC2=O 1707353 BCQVVBFPFXLDSM-QMMMGPOBSA-N 238.287 1.329 0 40 BDAB CSc1nc(Cl)cc(N(C)C)n1 3132186 MTUMEVHOAPCFGL-UHFFFAOYSA-N 203.698 1.918 0 40 BDAB CC(C)(O)[C@H]1CC[C@@]2(C)C[C@H]1CC(=O)O2 100641964 UCNVHUDEDNIHNJ-PTRXPTGYSA-N 212.289 1.879 0 40 BDAB Cc1c(-c2ccco2)[n+](=O)c2c(n1O)CCC2 103943664 GBOZXDXAUIDLRU-UHFFFAOYSA-N 233.247 1.697 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)C1CCCCC1 42511680 KIZMVCRCYPJQDE-NSHDSACASA-N 235.331 1.968 0 40 BDAB Nc1ccc(OCc2ccccn2)nc1 34558539 KWCHHSFRDFQMCY-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB CCN(C(=O)N(C)CCN1CCCC1)C(C)C 97141733 POBSYSQOSKPPIA-UHFFFAOYSA-N 241.379 1.864 0 40 BDAB O=C(OC[C@@H]1CCCO1)c1ccc2cn[nH]c2c1 25789547 AYMDZTJLKJYMEY-NSHDSACASA-N 246.266 1.899 0 40 BDAB CCOC(=O)Cc1ccc2c(c1)OCO2 27739815 AAPLOOSRPPYKGO-UHFFFAOYSA-N 208.213 1.521 0 40 BDAB C[C@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2 103603030 PMPCUBVADCUGAW-GMOODISLSA-N 247.250 1.100 0 40 BDAB Cc1cccc(CN(C)CC(=O)NC2CC2)c1 58202128 BJRWKXVYDLEILN-UHFFFAOYSA-N 232.327 1.705 0 40 BDAB Cc1cc2c(cc1F)C(=O)N[C@@H](c1cc[nH]n1)N2 72302540 KCVLFOFJKXLWRP-NSHDSACASA-N 246.245 1.711 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1 62619565 IIZUZFRKAIBQCA-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB c1cn(-c2ccc(N3CCNCC3)cc2)cn1 59589191 SLUFTOXKPFMTNC-UHFFFAOYSA-N 228.299 1.282 0 40 BDAB CCc1nc(Cl)n(-c2ncccn2)n1 22125444 DQGWQHPMKQVNLM-UHFFFAOYSA-N 209.640 1.273 0 40 BDAB CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)O 11889831 WGALSUVQPQPQQN-SNVBAGLBSA-N 239.246 1.665 0 40 BDAB Cc1ccccc1C(=O)O[C@H](C)C(N)=O 3487258 SECWGWXVMCYGPC-MRVPVSSYSA-N 207.229 1.026 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccc(F)cc1 25360232 BOWSPIXNWBRYLR-LBPRGKRZSA-N 236.290 1.709 0 40 BDAB CN1CCC2(CC1)C[C@H]1C[C@H]3C=C[C@]1(CN2)O3 3905451 IOXUZCGQDWCBPF-YRGRVCCFSA-N 234.343 1.158 0 40 BDAB biogenic Cc1nc(-c2cn(Cc3ccccc3)nn2)no1 64543122 OUNZRBZECUYSMB-UHFFFAOYSA-N 241.254 1.685 0 40 BDAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccn[nH]1 13961035 JQHJVZCWANCGBW-HTQZYQBOSA-N 235.243 1.015 0 40 BDAB CCn1ccc(=O)c(NC(=O)NCC2CC2)c1 97234892 LVIJBAVRJSHKSM-UHFFFAOYSA-N 235.287 1.400 0 40 BDAB C[C@H]1CCCN(CC(=O)NC2CCCC2)C1 14193771 USOZYHVFGPQFPQ-NSHDSACASA-N 224.348 1.777 0 40 BDAB CCOC(=O)[C@@H]1C(=O)C[C@@]2(O)CCC[C@H]1C2 117301385 PCMUMIGUOGSXCJ-PTOFAABTSA-N 226.272 1.060 0 40 BDAB CNC(=O)[C@@H]1CCCN(c2nc(C)cc(C)n2)C1 72357428 PCUZOLDNYNQEOL-LLVKDONJSA-N 248.330 1.056 0 40 BDAB Cc1ccc(CNC2CCNCC2)c(F)c1 67802647 YLWBSNJMZOHUJT-UHFFFAOYSA-N 222.307 1.976 0 40 BDAB NC(=S)N1N=CC[C@H]1c1ccccc1 68588446 HDDCFDZWKIPWDA-VIFPVBQESA-N 205.286 1.663 0 40 BDAB CCCNC(=O)c1cc(=O)[nH]c2ccccc12 16639697 PDPXUUKJZYSXPS-UHFFFAOYSA-N 230.267 1.668 0 40 BDAB S=c1[nH]nc(CCc2n[nH]c(=S)[nH]2)[nH]1 8382934 HNKNYSPORWXOBH-UHFFFAOYSA-N 228.306 1.033 0 40 BDAB CCNC(=O)Nc1n[nH]c(-c2ccccc2)n1 8476307 KJHFESGQLFQZNW-UHFFFAOYSA-N 231.259 1.613 0 40 BDAB C[C@H](N)[C@H]1CCCN(C(=O)CC(F)(F)F)C1 69725029 CCJYTKVPKZHXNW-YUMQZZPRSA-N 238.253 1.525 0 40 BDAB CONC(=O)COc1ccc(Cl)cc1 17821784 JQFRGTHNLRXLLD-UHFFFAOYSA-N 215.636 1.396 0 40 BDAB CSC[C@](C)(O)CNc1cc(C)nc(C)n1 96453686 OMQCKHVSYSCBKG-LLVKDONJSA-N 241.360 1.619 0 40 BDAB OCCCCN(C[C@H]1CCCO1)C1CC1 71921799 GBFRMUBHYIHFJS-GFCCVEGCSA-N 213.321 1.402 0 40 BDAB O=C(CC(F)(F)F)Nc1cnccn1 97379915 HKFJLGVTNYYDAY-UHFFFAOYSA-N 205.139 1.368 0 40 BDAB C=C1c2ccccc2C(=O)N1CCC(=O)O 9646662 ZANURYXAIPKNMP-UHFFFAOYSA-N 217.224 1.588 0 40 BDAB in-vitro CCn1nccc1C(=O)Nc1ncc(C)s1 27938735 AGFYPBVZUTWPGT-UHFFFAOYSA-N 236.300 1.920 0 40 BDAB CSC[C@H](C)NC(=O)NC[C@@H]1CCC[C@@H]1O 74327468 ZLUHECXPFHXZGF-GUBZILKMSA-N 246.376 1.198 0 40 BDAB Cc1ccc2c(c1)[nH]c1c(NN)ncnc12 408712490 UJAHYKBGFHKCHU-UHFFFAOYSA-N 213.244 1.705 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](n2ccnn2)C1 141907345 MIZDSUBDFIKNDK-SECBINFHSA-N 238.291 1.460 0 40 BDAB O=C(O)Cn1ccc(=O)c2ccc(F)cc21 64874581 AZMOBEPGPUWPCN-UHFFFAOYSA-N 221.187 1.225 0 40 BDAB C[C@H](O)CNCCNCc1ccc(Cl)cc1 22074967 JQSPBIRSZVHZTA-JTQLQIEISA-N 242.750 1.400 0 40 BDAB Cc1ccnn1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 28575844 YWWJMVUNPUVZQF-PHIMTYICSA-N 235.331 1.696 0 40 BDAB Cc1nc(CCNc2ccc(F)cc2)n[nH]1 62718988 HYXCAGQXEAAKKE-UHFFFAOYSA-N 220.251 1.907 0 40 BDAB Cc1c[nH]nc1[C@H]1CCCN1C(=O)c1cc[nH]n1 72381875 XGNZYJBYGDXNCT-SNVBAGLBSA-N 245.286 1.419 0 40 BDAB Cc1nnc2ccc(NCc3ccco3)nn12 32100423 JVKOOVWLWBKKCH-UHFFFAOYSA-N 229.243 1.638 0 40 BDAB O=C(NCC1(O)CCOCC1)C1CCCCC1 70638810 UKXRTGPNXJXHTC-UHFFFAOYSA-N 241.331 1.224 0 40 BDAB CC(C)NC(=O)c1cccc(N2CCCC2=O)c1 36140836 GYKNBLLWYMLUCP-UHFFFAOYSA-N 246.310 1.952 0 40 BDAB CCOC(=O)CC(=O)C[C@H](O)c1ccccc1 36467922 RWMIZRRUNPQFSQ-LBPRGKRZSA-N 236.267 1.632 0 40 BDAB OCCN1CCO[C@@H](Cc2ccc(F)cc2)C1 71775555 NCXFBCDOPASBHT-ZDUSSCGKSA-N 239.290 1.061 0 40 BDAB Cc1cc(-c2nnc3cccc(C)n23)n(C)n1 32587367 WQNHEXCGMSTOCQ-UHFFFAOYSA-N 227.271 1.747 0 40 BDAB CC(C)OCC[C@H]1CCCCN1S(C)(=O)=O 78923487 NVSQJYIOZHGZAR-LLVKDONJSA-N 249.376 1.616 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@H](C(=O)O)C1 215946495 SXGHENXTHRGIPQ-KNVOCYPGSA-N 200.234 1.439 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccco1 185398943 VUGJCBTXZOZERM-SSDOTTSWSA-N 212.201 1.388 0 40 BDAB C[C@H](C(=O)Nc1cccc(F)c1)S(C)(=O)=O 40106376 QIUMZVJYSAWOOK-SSDOTTSWSA-N 245.275 1.197 0 40 BDAB COC(=O)c1cnc(-c2ccc(N)cc2)nc1C 226103417 ZWBLSIIZJDAROY-UHFFFAOYSA-N 243.266 1.821 0 40 BDAB CNCCN1CCC(N2CCCCC2)CC1 40694450 REKLWURWYPBQHQ-UHFFFAOYSA-N 225.380 1.156 0 40 BDAB COCCc1ccc(OC2CNC2)cc1 42769678 YRXIVXLCVLWMRG-UHFFFAOYSA-N 207.273 1.226 0 40 BDAB CCOC(OCC)c1nc(CC)no1 82583224 JVTXSQAOCTZWRU-UHFFFAOYSA-N 200.238 1.704 0 40 BDAB O=C(O)[C@@H](F)Oc1cc(F)cc(F)c1F 199900694 UWGDMUIOJLYHMF-ZETCQYMHSA-N 224.109 1.863 0 40 BDAB CC(C)(CNCCc1nc[nH]n1)c1ccccc1 95460058 GPJGKRAHEBUGOR-UHFFFAOYSA-N 244.342 1.915 0 40 BDAB COc1ccc(Cl)cc1C(=O)NC[C@H]1CO1 95096837 GIIALNYFTZFYOT-QMMMGPOBSA-N 241.674 1.477 0 40 BDAB CC(C)COc1n[nH]c(C(=O)O)c1Cl 96510764 OYEVYQUMULPSPO-UHFFFAOYSA-N 218.640 1.796 0 40 BDAB O=C(Nc1cnccn1)[C@H]1C[C@H]1C1CC1 96503234 DNOYLYWIPPIOFB-IUCAKERBSA-N 203.245 1.461 0 40 BDAB NCCN1CCCC[C@H]1c1cccnc1 95097556 GFSVKDOYAMYRHF-LBPRGKRZSA-N 205.305 1.567 0 40 BDAB C[C@@H]1CCc2nnc(N3CCNCC3)cc2C1 96530179 JGFSGAXOSQOWPZ-SNVBAGLBSA-N 232.331 1.011 0 40 BDAB Cn1cc(N)c(NCc2ccccc2)n1 95836693 PVCSZHPFXHZJQX-UHFFFAOYSA-N 202.261 1.614 0 40 BDAB COc1cnc(Br)cc1C=O 95763870 NHNNSDWNJKQSLA-UHFFFAOYSA-N 216.034 1.665 0 40 BDAB CC(C)(C)c1c[nH]c([C@H]2CNCCO2)n1 96509809 WLEBCFQPZBASSQ-MRVPVSSYSA-N 209.293 1.368 0 40 BDAB C[C@@](O)(c1cnccc1N)C(F)(F)F 256054396 WCGHONGFMNNUJP-SSDOTTSWSA-N 206.167 1.434 0 40 BDAB OCCCCNCc1cnn(C2CCCC2)c1 256049713 BBXHIJMBHYSOHB-UHFFFAOYSA-N 237.347 1.860 0 40 BDAB CC(C)(C)OC(=O)NCC1(N)CC(F)C1 953062739 CNOSJFGHUFDMAX-UHFFFAOYSA-N 218.272 1.341 0 40 BDAB C[C@@H](c1ccc(F)c(Cl)c1)N(C)CC(N)=O 48872022 HDKZRMDTHYTMLO-ZETCQYMHSA-N 244.697 1.957 0 40 BDAB CC[C@@H](N)C(=O)N[C@@H](C)c1cccs1 36871736 ICBPNXNIIVHBPZ-JGVFFNPUSA-N 212.318 1.663 0 40 BDAB in-vitro COC[C@H](O)CN(C)[C@H]1CC[C@H](SC)C1 247832796 IADSUFVQROEZEH-AXFHLTTASA-N 233.377 1.210 0 40 BDAB O=C(NCCc1cnc[nH]1)OCc1ccccc1 82092059 PZYMWDPVQFBCDD-UHFFFAOYSA-N 245.282 1.879 0 40 BDAB in-vitro CC(=O)N1CCC(=O)c2ccc(F)cc2C1 95829600 VVEPGHYKBYIPBR-UHFFFAOYSA-N 221.231 1.761 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)NCCOc1ccc(F)cc1 40504391 RMNWPTDKRCZSLK-SKDRFNHKSA-N 237.274 1.977 0 40 BDAB CC(C)[C@@H](C)NC(=O)CN(C)c1cnccn1 40513907 GYSAPOSSOWPYBV-SNVBAGLBSA-N 236.319 1.074 0 40 BDAB C[C@](O)(C(=O)O)c1ccccc1C(F)(F)F 40733746 ALXYARRENNXGBT-SECBINFHSA-N 234.173 1.998 0 40 BDAB in-vitro CN1CC[C@@H](NC(=O)OC(C)(C)C)CC1=O 192857776 MUTAXYLQHZYPHG-MRVPVSSYSA-N 228.292 1.132 0 40 BDAB Cc1cncc(C(=O)N2CCC[C@H]2C(C)(C)O)c1 96487186 JFCKDDRZEDWZFP-LBPRGKRZSA-N 248.326 1.766 0 40 BDAB Cc1c(NC#N)c(=O)n(-c2ccccc2)n1C 13638874 PATCITZAGOYVFB-UHFFFAOYSA-N 228.255 1.377 0 40 BDAB CNc1nc([C@H]2CCCN2)cn2cccc12 205689191 SHZCJJVFMXHZCR-SECBINFHSA-N 216.288 1.801 0 40 BDAB O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccon1 28225491 JLJDDHYHKCOKFS-HTQZYQBOSA-N 238.243 1.504 0 40 BDAB NC(=O)[C@]1(F)CCN(c2nc3ccccc3o2)C1 1888846768 LTNSKNZWVVTLIY-LBPRGKRZSA-N 249.245 1.232 0 40 BDAB Nc1ccc(NC[C@@H]2CCCO2)c(F)c1 20135643 NMSOVTHGROKLRH-VIFPVBQESA-N 210.252 1.999 0 40 BDAB in-vitro C[C@@H](Oc1ccc(F)c(F)c1)C(=O)O 20283896 KAIRTRFXVVCJNN-RXMQYKEDSA-N 202.156 1.817 0 40 BDAB in-vitro CON(C)C(=O)c1ccn(-c2ccccc2)n1 40513874 RFCILSZTVCCXFE-UHFFFAOYSA-N 231.255 1.506 0 40 BDAB CCOc1no[n+]([O-])c1-c1ccccc1 785883 IPYXMTZYEGTWKP-UHFFFAOYSA-N 206.201 1.374 0 40 BDAB COc1cc(C(=O)N(C)C)cc(OC)c1OC 1604818 YYAWRASCTAQQEK-UHFFFAOYSA-N 239.271 1.414 0 40 BDAB C[C@H](O)[C@@H](c1ccccc1)S(C)(=O)=O 1725653 KADMBHWTDUSWJI-WPRPVWTQSA-N 214.286 1.153 0 40 BDAB Cc1n[nH]cc1Nc1c(C)c(C)nc2ncnn12 79022771 VPEZXGNBPSRLCA-UHFFFAOYSA-N 243.274 1.516 0 40 BDAB CC(C)=C(NC(=O)c1ccccc1)C(N)=O 506915 NVUTVLOOTYXRFY-UHFFFAOYSA-N 218.256 1.196 0 40 BDAB Cc1[nH]c(C(=O)O)c(C)c1CCC(=O)O 4202772 ZFENDBDQFFFJTK-UHFFFAOYSA-N 211.217 1.347 0 40 BDAB CCN(CCO)C(=O)c1cc2ccc(C)cc2[nH]1 97177141 XXPVWOYOUOHMSS-UHFFFAOYSA-N 246.310 1.931 0 40 BDAB C[C@H]1CCCCN1c1ncc(C=O)cn1 8730929 YRRFEEZMSXQUSK-VIFPVBQESA-N 205.261 1.668 0 40 BDAB CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(=O)O 8764149 UEAWNUSPEQALQH-MWLCHTKSSA-N 219.240 1.086 0 40 BDAB O=C(c1cccc(F)c1F)N1CCCNCC1 54187386 DRXOYNJJPKXCNS-UHFFFAOYSA-N 240.253 1.400 0 40 BDAB CN(C)Cc1n[nH]c(N)c1-c1cccc(F)c1 26511498 NVKWIRZQLSNVPM-UHFFFAOYSA-N 234.278 1.860 0 40 BDAB O=C(O)C12[C@H]3C=C[C@H]4C3C3[C@@H]1C=C[C@H]3C42C(=O)O 101046732 LDLYJDCPHPDWMT-LPFRKRSMSA-N 244.246 1.006 0 40 BDAB COC(=O)c1nn(-c2ccc(C)cc2C)nc1C 58946577 BMJBJUVVMMVPCC-UHFFFAOYSA-N 245.282 1.979 0 40 BDAB COC[C@H](O)CN(C)C1C[C@@H](C)C[C@H](C)C1 106897886 AEXZOQLIHGGEOU-GMXVVIOVSA-N 229.364 1.750 0 40 BDAB O=C(O)c1ccc(C(=O)NCC2CCC2)s1 35232990 XDWRLFARTGSKSO-UHFFFAOYSA-N 239.296 1.976 0 40 BDAB CCOC(=O)C(=O)c1c[nH]c2cnccc12 100331232 IYRSGESTGBFKFE-UHFFFAOYSA-N 218.212 1.309 0 40 BDAB CC(=O)NCCNC(=O)c1ccc(C)c(F)c1 57568270 ZRPKQFAXKLZULN-UHFFFAOYSA-N 238.262 1.000 0 40 BDAB C[C@H]1CN(c2nc(N)cs2)C[C@@H](C)O1 103693872 XCCCGKAFGOCUDZ-KNVOCYPGSA-N 213.306 1.339 0 40 BDAB O=C(NNc1nccnc1Cl)C(F)(F)F 118815862 DVTQQYPBIOJPAN-UHFFFAOYSA-N 240.572 1.135 0 40 BDAB COC(=O)C[C@]1(C)[C@H]2CC[C@@]1(C)C(=O)C2 103612165 FKSIAZGQUYVQCA-KPXOXKRLSA-N 210.273 1.945 0 40 BDAB CCn1ccc(C(=O)NCCc2ccccc2)n1 28577096 YLCAIRNKBORWLJ-UHFFFAOYSA-N 243.310 1.876 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)Cn1cccn1 44913064 JJRKBZIISPFFNR-SNVBAGLBSA-N 233.271 1.224 0 40 BDAB Cc1noc(C)c1NS(=O)(=O)C(C)C 84025601 WDGFXJZMGYMQDO-UHFFFAOYSA-N 218.278 1.442 0 40 BDAB O=C(O)CCCNC(=O)c1cccs1 2489423 GHINVXYOLGVLER-UHFFFAOYSA-N 213.258 1.343 0 40 BDAB in-vitro CC[C@H](C)[C@H](NC(=O)C1CC1)C(=O)OC 59628046 ZTTPMVKZFWSXLS-CBAPKCEASA-N 213.277 1.100 0 40 BDAB CCc1ccc([C@@H]2CNC[C@H]2C(=O)OC)cc1 67173402 JCSGJWKPOAXMPM-QWHCGFSZSA-N 233.311 1.725 0 40 BDAB COc1cc(NCCCO)cc(OC)c1OC 48654949 BBSGMOFDNZQUEJ-UHFFFAOYSA-N 241.287 1.507 0 40 BDAB C[C@@H]1CCCCN1S(=O)(=O)NCC1CC1 65624479 FUYSKVKLHLSGOA-SECBINFHSA-N 232.349 1.105 0 40 BDAB CONC(=O)N[C@H](Cc1ccccc1)C1CC1 71914966 XHGOKCIWUONUTN-GFCCVEGCSA-N 234.299 1.868 0 40 BDAB Fc1ccc(CN2CC(n3ccnn3)C2)cc1 96000039 DDDKIYXTZXTHDL-UHFFFAOYSA-N 232.262 1.474 0 40 BDAB COC[C@@H](O)CN(C)[C@@H](C)c1ccccc1F 69054037 XPQVLDFQGLIDLT-QWRGUYRKSA-N 241.306 1.826 0 40 BDAB O=C(O)COc1ccc2c(=O)ccoc2c1 16753318 FCMLJZSETDGXNB-UHFFFAOYSA-N 220.180 1.256 0 40 BDAB C[C@H]1CN(C[C@@H](O)c2ccccc2)C[C@@H](C)O1 16968761 SSOPCJHJRAAACK-MBNYWOFBSA-N 235.327 1.829 0 40 BDAB C[C@H](NC(=O)NC[C@@H]1CCCO1)C(C)(C)C 72281331 HPWVOPUNCWKGCV-UWVGGRQHSA-N 228.336 1.899 0 40 BDAB C[C@H](NC(=O)C1(N)Cc2ccccc2C1)C1CC1 97228950 UBKNSRYAFRWGFS-JTQLQIEISA-N 244.338 1.397 0 40 BDAB CC(C)OCCCN1CCC[C@@H](CCO)C1 95351197 CQQPRXUJDMNYIY-ZDUSSCGKSA-N 229.364 1.896 0 40 BDAB O=c1[nH]c(NC[C@@H]2CCOC2)nc2ccccc12 97995095 URGABBVLLFNPSP-VIFPVBQESA-N 245.282 1.372 0 40 BDAB CCOC(=O)[C@H](N)c1cc(C)c(O)c(C)c1 33715623 XRGBCMWQAQGUQN-SNVBAGLBSA-N 223.272 1.572 0 40 BDAB COCCOc1ccc(/C=C/[N+](=O)[O-])cc1 38534586 GGOGCEIMJNMPHP-VOTSOKGWSA-N 223.228 1.959 0 40 BDAB Cc1cc([C@H]2CCCN(CC(N)=O)C2)ccn1 72366582 ORDFBMRYCBFPBY-LBPRGKRZSA-N 233.315 1.055 0 40 BDAB CNc1cncc([C@H]2CCCN2C(C)=O)n1 72381475 XSSUDVUNZOVXEX-SNVBAGLBSA-N 220.276 1.202 0 40 BDAB Cc1ccc(Sc2ncn[nH]2)c(N)c1 37401656 JWETUMGIUSRGBP-UHFFFAOYSA-N 206.274 1.847 0 40 BDAB NC(=O)[C@@H]1CCCCN1Cc1ccccc1 66563031 GGCNUGIIDOOCMF-LBPRGKRZSA-N 218.300 1.526 0 40 BDAB CC(=O)N1CCC[C@@H](c2noc(C)n2)C1 72348472 NPMOGDYCGUTNBG-SECBINFHSA-N 209.249 1.104 0 40 BDAB C[C@H](O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208846 WIQBFZSZAPIRSH-XHNCKOQMSA-N 233.283 1.715 0 40 BDAB COCCCNc1ccc(C(=O)O)cc1N 37930796 SKGBMYGHJXOJII-UHFFFAOYSA-N 224.260 1.415 0 40 BDAB CC(C)OCCCN[C@H]1CCCC[C@@H]1N 218857098 WEZFGFVFJDXANV-RYUDHWBXSA-N 214.353 1.661 0 40 BDAB CNC(=O)CCc1cc(C)nc([C@H]2CCCN2)c1 72344285 RTXSMCSBONRABR-GFCCVEGCSA-N 247.342 1.493 0 40 BDAB O=C(O)c1ccn(-c2cc(Cl)ncn2)n1 40351522 FODLNGKOMJRWIG-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB CC(C)c1nc([C@@H](N)c2ccccc2)n[nH]1 41058535 HRAFWOQXOVNDHY-JTQLQIEISA-N 216.288 1.976 0 40 BDAB N[C@@H]1CCCC[C@H]1Oc1ncc(Cl)cn1 131725533 JDFROTUIDMFEKU-RKDXNWHRSA-N 227.695 1.779 0 40 BDAB O=C(O)c1ccc(-c2cccc(F)c2)[nH]c1=O 43404219 RWXPLBIWLMYBHA-UHFFFAOYSA-N 233.198 1.879 0 40 BDAB CC1(C)OC[C@H]2C[C@]21NC(=O)Nc1ccnnc1 529120343 RPQSDXLCFFSFEQ-PELKAZGASA-N 248.286 1.166 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2cccs2)O1 85394921 ZLFREXCVVVWOMR-XRGYYRRGSA-N 212.226 1.437 0 40 BDAB Nc1ccc(F)cc1SCCC(=O)O 45920108 KSYKGSDWELXCNF-UHFFFAOYSA-N 215.249 1.975 0 40 BDAB C[C@](N)(Cc1cc2ccccc2[nH]1)C(=O)O 141693029 BXGOGBRODHKWDP-LBPRGKRZSA-N 218.256 1.512 0 40 BDAB COC(=O)[C@H](C)SC(=S)N1CCCC1 97603838 NPURVBOATRSLQB-ZETCQYMHSA-N 233.358 1.662 0 40 BDAB O=C(NCc1cc[nH]n1)N1CCC=C(F)C1 335835813 ACTDWZIHXIJBFC-UHFFFAOYSA-N 224.239 1.178 0 40 BDAB Cc1cc(C)n2nc(N3CCCCC3)nc2n1 95117622 NYFKKAVJHZESAS-UHFFFAOYSA-N 231.303 1.731 0 40 BDAB Nc1ccc(C(=O)O)c(C(F)(F)F)n1 95761245 RVOSMYTZVAAZBL-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB COCc1nn(CC2CC2)c2c1CNCC2 96084937 HFRIEVIMCMZFKC-UHFFFAOYSA-N 221.304 1.085 0 40 BDAB O[C@@H]1CCN(CC2CC2)[C@H]1Cc1cccnc1 96061608 LHJPIKTVKVRODB-UONOGXRCSA-N 232.327 1.469 0 40 BDAB c1ccc(-c2ncnc3c2CCNCC3)cc1 96255370 RMYSTYAUMVQPDT-UHFFFAOYSA-N 225.295 1.832 0 40 BDAB C[C@@H]1CN1P(=O)(c1ccccc1)N1C[C@H]1C 263633134 YOYMEKJZSAQGNB-UTCOXKKVSA-N 236.255 1.913 0 40 BDAB CCn1ncc2c1C[C@@H](C(=O)OC)CC2 261198842 WIRVAXDEOJZQOQ-QMMMGPOBSA-N 208.261 1.181 0 40 BDAB C[C@@H]1[C@H](O)CN1C(=O)OCc1ccccc1 710676208 RRBGNZSVKCRDFF-MWLCHTKSSA-N 221.256 1.388 0 40 BDAB CO[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C)Cc2cccn2C1 575406291 WOMPYYRGTFQJSC-DRZSPHRISA-N 248.326 1.501 0 40 BDAB O=C(O)[C@H]1NCC2(CC2)c2ccccc21 685945512 CROYCEIFODGJHQ-JTQLQIEISA-N 203.241 1.447 0 40 BDAB O=c1[nH]c(C2CC2)nc2ccc(F)cc12 48860763 ARDRWKWZOOROLQ-UHFFFAOYSA-N 204.204 1.940 0 40 BDAB CC(C)(C)OC(=O)Nc1cccc(CN)n1 84236225 KOPRMGZQWPDOAN-UHFFFAOYSA-N 223.276 1.887 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC(=O)[C@H]2C[C@H]2C1 84310702 HABXLQPYOJUDMR-YUMQZZPRSA-N 211.261 1.442 0 40 BDAB NCC(=O)c1ccc(OC(F)(F)F)c(F)c1 169800824 YHJCWRMTCUKMLS-UHFFFAOYSA-N 237.152 1.866 0 40 BDAB O=C(O)CCCNC(=O)COC1CCCCC1 95389818 YNMWTKUUNBUNAH-UHFFFAOYSA-N 243.303 1.317 0 40 BDAB CC1CCN(CCN[C@H](CO)C(C)C)CC1 97094631 IODJIOPYFRXKGQ-CYBMUJFWSA-N 228.380 1.325 0 40 BDAB O=C(O)CCCc1ccc2c(c1)OCO2 133406 DOVMVBWTRNTJOF-UHFFFAOYSA-N 208.213 1.823 0 40 BDAB in-vitro NC1CC(NC(=O)OCc2ccccc2)C1 32628939 DYQPBEFYUZWUNL-UHFFFAOYSA-N 220.272 1.403 0 40 BDAB in-vitro COC1=CC2=CNCCC[C@H]2C=C1OC 1570007903 QXQILGOWXPCKRX-VIFPVBQESA-N 207.273 1.944 0 40 BDAB COc1ccc(N2CCN[C@H](C)C2=O)cc1 16944533 JMYGBMQWPVOOHE-SECBINFHSA-N 220.272 1.020 0 40 BDAB CN[C@H](NC(=O)OC)C(Cl)(Cl)Cl 19878232 FXAWQAIGXWDOJG-GSVOUGTGSA-N 235.498 1.258 0 40 BDAB CNc1cc(C)nc([C@]2(C)CCCNC2)n1 205684667 PXBPQRYDPJUMNA-GFCCVEGCSA-N 220.320 1.468 0 40 BDAB Nc1cccc(C[C@@H]2COC3(CCNCC3)C2)n1 205681076 LHNLTNNRVNIAFW-NSHDSACASA-N 247.342 1.365 0 40 BDAB COC(=O)/C=C/c1ccccc1OC(C)=O 1706214 KFIPHURDCQOVSB-BQYQJAHWSA-N 220.224 1.798 0 40 BDAB CCCCCCNC(=O)[C@@H]1CCCNC1 36204093 DMJRQHBYFYECHJ-LLVKDONJSA-N 212.337 1.683 0 40 BDAB in-vitro O=C1OCC[C@H]1Oc1ncnc2ccccc12 6508992 QCCNOLJSNMHDRE-SNVBAGLBSA-N 230.223 1.324 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@H]1CC=CCC1 32819368 FTGVQEGEZDVZNH-WDEREUQCSA-N 209.289 1.638 0 40 BDAB COCC(=O)N[C@@H](C)COc1ccccc1 55733898 UFDGDXMATKELOD-JTQLQIEISA-N 223.272 1.217 0 40 BDAB COc1ccc(C)cc1-n1cc(CN)nn1 50224110 MYAQXMUKXJZGID-UHFFFAOYSA-N 218.260 1.043 0 40 BDAB CC(C)[C@@H](O)CN1C[C@@H]2CCC[C@]2(CO)C1 585123508 JBWZMVUWRSACOI-RWMBFGLXSA-N 227.348 1.098 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2C[C@H]1C[C@H]2O 100403266 MBWICDZTOSCKLV-FRRDWIJNSA-N 247.294 1.778 0 40 BDAB O=C(O)[C@@H]1CCCN([C@H]2CCSC2)C1 100930406 UMHBBQYDQQXQMQ-BDAKNGLRSA-N 215.318 1.289 0 40 BDAB C[n+]1ccn(C(=O)N2CCc3ccccc3C2)c1 32628669 GAICGYIXTPIFRL-UHFFFAOYSA-N 242.302 1.339 0 40 BDAB Cc1csc(CNC(=O)c2cccnc2)n1 21482242 RNMRJZSMNWGKST-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB CCOCC(=O)Nc1ccc(O)cc1C 70735536 BOKDDHQTMJQMOZ-UHFFFAOYSA-N 209.245 1.676 0 40 BDAB NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1 11920021 CCSZZNDKFJGOFY-MRVPVSSYSA-N 208.236 1.137 0 40 BDAB C[C@H]1C[C@H]1C(=O)OCC(=O)c1ccc[nH]1 2644880 YWFQOGZCCCJDIK-JGVFFNPUSA-N 207.229 1.397 0 40 BDAB COCCCn1nc(C(C)(C)C)ccc1=O 97114851 XMWCBNHNNKEXOG-UHFFFAOYSA-N 224.304 1.577 0 40 BDAB CN(C)c1nccc(N(C)C[C@@H]2CCCO2)n1 77215590 UTGJMWSBWUCXMH-JTQLQIEISA-N 236.319 1.158 0 40 BDAB CN(C)C(=S)S(=O)(=O)c1ccccc1 1562776 XECOOVZMAAXOER-UHFFFAOYSA-N 229.326 1.307 0 40 BDAB O=C(O)CCc1ccc2c(c1)C(=O)CC2 1645329 ZFHOMCHOKGGURG-UHFFFAOYSA-N 204.225 1.833 0 40 BDAB CCCN(CCC)C(=O)C(=O)OCC 1716296 KJNDIZAATNBQIF-UHFFFAOYSA-N 201.266 1.198 0 40 BDAB CCOC(=O)c1cnc(N)nc1-c1ccccc1 1724224 GAUHBBJWYNSIJC-UHFFFAOYSA-N 243.266 1.903 0 40 BDAB CC[C@@H](C)Sc1nnnn1C1CCOCC1 78838894 PBUQCBACQDWWNW-MRVPVSSYSA-N 242.348 1.915 0 40 BDAB CCCCNC(=O)N1CCC[C@H](COC)C1 79101850 ZJBSRPPGSPFDTO-NSHDSACASA-N 228.336 1.855 0 40 BDAB O=C(c1ccccc1)[C@H](F)S(=O)(=O)O 6578820 IRXOLUKFDGTKKZ-MRVPVSSYSA-N 218.205 1.053 0 40 BDAB COC(=O)c1ccncc1C(F)(F)F 47202480 GTTUAWQPZYOVBF-UHFFFAOYSA-N 205.135 1.887 0 40 BDAB Cc1c(C(=O)N[C@@H](C)C(=O)O)oc2ccccc12 37410154 WHRPDGVLIWQSPC-QMMMGPOBSA-N 247.250 1.944 0 40 BDAB CNS(=O)(=O)c1cc(F)c(F)cc1F 105616974 OYEZCCZPOTZNMG-UHFFFAOYSA-N 225.191 1.012 0 40 BDAB CC(C)CCNC(=O)N[C@@H](C)c1nncn1C 42904678 FABVQFWAFFSVGF-VIFPVBQESA-N 239.323 1.221 0 40 BDAB O=C(O)c1ncn(-c2ccccc2)c1C(=O)O 25503274 HYCAAJACQJCSRO-UHFFFAOYSA-N 232.195 1.269 0 40 BDAB O=S(=O)(O)c1ccc2c(c1)nc1n2CCC1 1820336 LXUNHYNMKKUNNC-UHFFFAOYSA-N 238.268 1.229 0 40 BDAB N[C@@H](Cc1ccccc1)CN1CCSCC1 20257466 LOAVXSJBCMTOHM-ZDUSSCGKSA-N 236.384 1.605 0 40 BDAB Cc1cccc(-n2c(S)nc(O)c(C)c2=O)c1 100629782 UVYCPNNKWQQOKY-UHFFFAOYSA-N 248.307 1.844 0 40 BDAB CC(=O)N(C(C)C)[C@H]1CC[C@H](NCCO)CC1 100178577 AASKZLBOPMBDTO-BETUJISGSA-N 242.363 1.136 0 40 BDAB COc1ccc(-n2ccccc2=O)cc1 22062356 XPOAQLWTRJJVPO-UHFFFAOYSA-N 201.225 1.846 0 40 BDAB in-vitro O=C1C[C@@H](C(=O)O)Oc2ccc(Cl)cc21 11849046 RJNYIXPGUIVGJT-VIFPVBQESA-N 226.615 1.758 0 40 BDAB in-vitro CCCCN1CCN(CCOC)[C@H](CC)C1 69847194 GHZBKLXVRWQIAN-CYBMUJFWSA-N 228.380 1.829 0 40 BDAB Cc1ccc(C(=O)NC[C@@H](C)O)c(C)c1 12926169 VKBGLVXBIFXWBX-SNVBAGLBSA-N 207.273 1.414 0 40 BDAB CC(=O)c1cc(C(=O)Nc2nccs2)n(C)c1 48708609 CQDGWLXFDWVONN-UHFFFAOYSA-N 249.295 1.937 0 40 BDAB O=C(O)CN1CCCc2ccccc2C1 62944848 XBQCJSMXXZAQSR-UHFFFAOYSA-N 205.257 1.519 0 40 BDAB CCOC(=O)c1nn(C)c2ccccc12 3880914 BFBXCNIZWSOGIE-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB COc1cccc(NC(=O)c2cnn(C)c2)c1 27937692 UDFFWELZRJJFHG-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB CCC(C)(C)C(=O)N[C@@H]1CCSC1=O 4141208 KTINZNOSKJRKNH-SSDOTTSWSA-N 215.318 1.571 0 40 BDAB CC1CCN(C(=O)[C@@H]2CCCCN2)CC1 4287481 ZDXLYSKUSYNTAK-NSHDSACASA-N 210.321 1.387 0 40 BDAB NC[C@H](CO)Cc1ccccc1OC(F)(F)F 19396175 ZVSRKMYNSBZEDC-MRVPVSSYSA-N 249.232 1.695 0 40 BDAB in-vitro Cn1nc(NC(=O)OC(C)(C)C)cc1C=O 83322511 BPOYRBJQERKMKK-UHFFFAOYSA-N 225.248 1.580 0 40 BDAB O=C(CC1=CCCCC1)Nc1cc(C(=O)O)[nH]n1 80671016 YOOQZGJMLAQZQW-UHFFFAOYSA-N 249.270 1.937 0 40 BDAB CC[C@H]1CO[PH]23OC[C@H](CC)N2CCN13 16034177 UZMGIVKCQQLCLE-UWVGGRQHSA-N 232.264 1.632 0 40 BDAB COCc1nsc(N[C@H](C)[C@@H]2CCCO2)n1 91427143 TVMADVADYUYYMO-SFYZADRCSA-N 243.332 1.664 0 40 BDAB Cc1ccccc1C(C)(C)CNC1=NCCN1 66245875 VAYCLEYLMLXAOC-UHFFFAOYSA-N 231.343 1.821 0 40 BDAB Cc1cnn(C[C@H](C)NCc2c(C)noc2C)c1 69444310 HEMGOYFWYBHVOT-JTQLQIEISA-N 248.330 1.975 0 40 BDAB Cc1ccc2c(c1)c(C(=O)O)cc(=O)n2C 62152292 BJQMWTYXSBELJU-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB CCCCC[C@@H](C)CC(=O)Nc1nnn[nH]1 72302901 XOIBSXWRFXEOQH-MRVPVSSYSA-N 225.296 1.745 0 40 BDAB C[C@H](N)C(=O)Nc1nc(-c2ccccn2)cs1 96999973 CURUKLLKOQSWEH-ZETCQYMHSA-N 248.311 1.491 0 40 BDAB CCOC(CN1CCS[C@H](C)C1)OCC 97094923 KTPPETSWWDNALP-SNVBAGLBSA-N 233.377 1.823 0 40 BDAB Cc1csc(CCNC(=O)[C@H]2CCOC2)n1 95956027 KXRYUTAGUKXAFS-VIFPVBQESA-N 240.328 1.147 0 40 BDAB CN(C)C[C@H](O)Cc1cccc(Cl)c1 85794078 QSBKRRSLHVGQER-LLVKDONJSA-N 213.708 1.805 0 40 BDAB CCn1nc(N)cc1COCC(F)(F)F 408716778 QUIUCLKAPJHHKD-UHFFFAOYSA-N 223.198 1.564 0 40 BDAB O=C(NC1CC1)N1CCCC[C@@H]1C1OCCO1 69302155 NSEHXWTWOXNTSS-SNVBAGLBSA-N 240.303 1.086 0 40 BDAB CN[C@H](C(=O)O)c1ccc(F)c(F)c1 37180927 OYIHNFCCHJQPBU-QMMMGPOBSA-N 201.172 1.310 0 40 BDAB CN(C)c1ccc(CC2CCNCC2)nn1 72187505 VOERWGWVHCETBD-UHFFFAOYSA-N 220.320 1.085 0 40 BDAB COC[C@@H](C)OC(=O)c1cc(CC(C)C)n[nH]1 79102136 NXIFNUDDTLRAOS-SECBINFHSA-N 240.303 1.800 0 40 BDAB c1csc(Cc2noc(C3CNC3)n2)c1 74934412 BRBDDAUIIDUGTP-UHFFFAOYSA-N 221.285 1.409 0 40 BDAB C[C@](CO)(c1ccccc1)N1CCOCC1 70453383 CGCGCKPXVMVUFF-ZDUSSCGKSA-N 221.300 1.226 0 40 BDAB CC(=O)c1c(C)cccc1NCc1nncn1C 125112524 ODUUAXOKYZAXRT-UHFFFAOYSA-N 244.298 1.938 0 40 BDAB Cc1n[nH]c(SCC(=O)N2CCC[C@@H]2C)n1 74191249 JCEZKPBKJFGLQU-ZETCQYMHSA-N 240.332 1.216 0 40 BDAB CN1CCN(c2ccc([C@H]3CCCN3)cn2)CC1 72216505 YEKUARFFSBBRJE-CYBMUJFWSA-N 246.358 1.258 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n[nH]2)cc1 70646820 UEANWJIVUGKZFY-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB C[C@@H](N)c1ccc([C@@H]2CCS(=O)(=O)C2)cc1 75845450 RIHIEWFRXAHDPL-BXKDBHETSA-N 239.340 1.608 0 40 BDAB CC(C)(C)OC(=O)C[C@@H](N)c1ccncc1 222707194 VECWZGKIELOINM-SNVBAGLBSA-N 222.288 1.813 0 40 BDAB CCOC(=O)c1nn(-c2ccccc2)nc1C 40538108 ZFKBWEGNXKOUFD-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB COC(=O)[C@@H](CN)Cc1ccccc1Cl 44250087 PUGDXBSDCSVWJY-SECBINFHSA-N 227.691 1.630 0 40 BDAB O[C@H]1CCCN(c2cc(Cl)ncn2)C1 40422395 RVIPRLBRGJPOIM-ZETCQYMHSA-N 213.668 1.091 0 40 BDAB Cc1ccc([C@@H](O)C2(CN)CC(C)C2)o1 85396189 DVDPFRSYJHOCLP-BYIYDRLASA-N 209.289 1.996 0 40 BDAB Cc1cccn(CCO[C@@H]2CCCCO2)c1=O 192838989 SOPNQLQTNDAOAJ-GFCCVEGCSA-N 237.299 1.700 0 40 BDAB CCOC(=O)c1cnn([C@H](C)CC(=O)O)c1 149944074 LSBJRXUWLWNRQJ-SSDOTTSWSA-N 226.232 1.096 0 40 BDAB CCOCCn1cnc(C)c1C(=O)OCC 96524067 PBPAHHPBFUKHAL-UHFFFAOYSA-N 226.276 1.405 0 40 BDAB Cn1ccc(CNCc2ccccc2C(=O)O)n1 236102648 UIMFPBDFRDURHL-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB Fc1ccc2c(c1)C1(CCNCC1)CO2 98214076 UMBJBOOOCCMNFQ-UHFFFAOYSA-N 207.248 1.839 0 40 BDAB Cn1nc(Br)c2ncnc(Cl)c21 95831033 XYEGGXQLIPIEEV-UHFFFAOYSA-N 247.483 1.779 0 40 BDAB Cc1[nH]c(C(F)(F)F)c2c(O)ncnc12 256054147 VCFGMPIFMNHDQG-UHFFFAOYSA-N 217.150 1.991 0 40 BDAB COC(=O)CCC(=O)c1cc(F)cc(OC)c1 382672569 AZUKLTKIHHRZAC-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB COc1ncc(Br)c2nn[nH]c12 575444794 QNQAVUOMWLAHEH-UHFFFAOYSA-N 229.037 1.124 0 40 BDAB C[C@H](Cc1ccsc1)N1CCc2nn[nH]c2C1 668791337 IJNPAHVXQBHIAO-SECBINFHSA-N 248.355 1.856 0 40 BDAB O=C(c1cccc2cn[nH]c12)N1CCC[C@H]1CO 133394555 UJHIOKKVRGQNEZ-JTQLQIEISA-N 245.282 1.160 0 40 BDAB OCc1cc(Cl)c(Br)cn1 79048079 QMPZJKMTLSPODU-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB in-vitro C[C@]1(CO)CCCN1C(=O)NCc1cccnc1 95946278 GSYWHCSDQHOIQG-CYBMUJFWSA-N 249.314 1.138 0 40 BDAB COc1ccc(/C=C/C(N)=O)c(Cl)c1OC 153278 CTMBNQYIRZBVQD-GQCTYLIASA-N 241.674 1.856 0 40 BDAB CC(=O)N1N=C(C)C[C@]1(O)c1ccccc1 5416584 QROAZVSNMPZATD-LBPRGKRZSA-N 218.256 1.460 0 40 BDAB OCc1c(CO)c(C(F)(F)F)n2c1CCC2 5437216 AASPXESVTPMRBL-UHFFFAOYSA-N 235.205 1.438 0 40 BDAB NC[C@@H]1CN(c2ccc(Cl)cc2)C(=O)O1 11920033 WNLPULPTZQFRBG-SECBINFHSA-N 226.663 1.624 0 40 BDAB O=C(Nc1ccccc1)Oc1ccc[nH]c1=O 13634517 YCCPWEQZQVZXOB-UHFFFAOYSA-N 230.223 1.986 0 40 BDAB CC(C)(C)NC(=S)NC[C@H]1CCCO1 13820547 YRONPYQONDVVEG-MRVPVSSYSA-N 216.350 1.428 0 40 BDAB CCc1c(O)nc(-c2ccccc2)oc1=O 16161173 VYFBBQKIWRMIPG-UHFFFAOYSA-N 217.224 1.970 0 40 BDAB [O-][n+]1c2c(n(O)c1-c1ccco1)CCCC2 16430307 UJNQPRPMYALFFO-UHFFFAOYSA-N 220.228 1.498 0 40 BDAB N[C@@H](Cc1ccc(O)cc1C(F)(F)F)C(=O)O 2379312 YMUVYZRNMOVOGD-QMMMGPOBSA-N 249.188 1.365 0 40 BDAB COc1ccc(C(=O)N2CCSCC2)cc1 40542015 QQNCZJQRAUJOQO-UHFFFAOYSA-N 237.324 1.884 0 40 BDAB CN(C)CCCNC(=O)Cc1ccccc1F 47652881 SUGHKMYZLDNCKY-UHFFFAOYSA-N 238.306 1.436 0 40 BDAB C[C@H]1N(CCC2(O)CCC2)CCOC1(C)C 335184293 JJDOFAOBHRGJLL-LLVKDONJSA-N 227.348 1.791 0 40 BDAB CCOC(=O)C(C)(C)[C@@H](O)C(C)(C)C 52257424 IDGMXZDBBYJRPU-QMMMGPOBSA-N 202.294 1.983 0 40 BDAB Cc1nnc(CN2CCC[C@@H](CF)C2)o1 880231332 YRUPIOHYPWPIMR-VIFPVBQESA-N 213.256 1.560 0 40 BDAB COC(=O)[C@@H](C)Sc1ncnc2nc[nH]c12 6953114 BPATYDGPZYYRNY-RXMQYKEDSA-N 238.272 1.007 0 40 BDAB Fc1cnc(O[C@@H]2CCSC2)nc1 585651801 QPHQSMKQLGUIBA-SSDOTTSWSA-N 200.238 1.500 0 40 BDAB O=C(O)c1cc(=O)[nH]c(-c2ccc(F)cc2)n1 49470006 IJSQPQSKJVHBFO-UHFFFAOYSA-N 234.186 1.274 0 40 BDAB in-vitro CC[C@H](C)NC(=O)N[C@H](C)[C@H]1CCCO1 245226330 QPPUIBBAACXHPI-IVZWLZJFSA-N 214.309 1.652 0 40 BDAB CCCCN(C)S(=O)(=O)NCc1ccco1 40086195 PIJKVSVAIHRSDJ-UHFFFAOYSA-N 246.332 1.346 0 40 BDAB O=C(O)CCCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 100319042 PDTMETFOBGFEEU-RKDXNWHRSA-N 239.271 1.026 0 40 BDAB Cc1ccccc1CNC(=O)C1CCNCC1 20284229 RIDJWUOBDNUAEU-UHFFFAOYSA-N 232.327 1.611 0 40 BDAB CNC(=O)Cc1ccc(-n2cccn2)cc1 40534043 OBSRCTOGGBWDGC-UHFFFAOYSA-N 215.256 1.161 0 40 BDAB O=C(NC(C1CC1)C1CC1)c1cccc[n+]1[O-] 51259735 VPMVAYIVVQTWBF-UHFFFAOYSA-N 232.283 1.238 0 40 BDAB COc1ccccc1Cn1ncc(C)c1N 20579123 RIRDPELMTAWASO-UHFFFAOYSA-N 217.272 1.831 0 40 BDAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3nccs3)C(=O)[C@@H]21 102601784 NGOWIZARTJMCMB-HRDYMLBCSA-N 248.307 1.845 0 40 BDAB COc1c(O)cc2c(c1OC)CC(=O)CCC2 35286 IKRKILYXMXCPIX-UHFFFAOYSA-N 236.267 1.857 0 40 BDAB CCOc1ccc(-c2nn[nH]n2)cc1OCC 411178 SXFHLMTUDDYMJM-UHFFFAOYSA-N 234.259 1.664 0 40 BDAB CN[C@H](C(=O)O)c1cccc(Br)c1 37181055 SPURSHJYRDZMEK-QMMMGPOBSA-N 244.088 1.794 0 40 BDAB COCCNC(=O)Nc1cccc2c1ccn2C 69898791 WPOULVVPCBZXQM-UHFFFAOYSA-N 247.298 1.946 0 40 BDAB C1CCc2[nH]c([C@@H]3CCCNC3)nc2C1 76121475 GKVVMQNOPVPKRS-SECBINFHSA-N 205.305 1.756 0 40 BDAB C[C@@H](Nc1cccc(Cl)c1)S(=O)(=O)O 1556340 DWOCFNNMOKPUHZ-LURJTMIESA-N 235.692 1.986 0 40 BDAB CCOC(=O)[C@H](O)Cc1cnc2ccccc2n1 1681128 XFNWPISIHLSULE-GFCCVEGCSA-N 246.266 1.096 0 40 BDAB in-vitro C[C@@H](NCCc1ccccc1)[C@H]1CCOC1=O 1742502 YFNUTVUFJSHKBJ-DGCLKSJQSA-N 233.311 1.770 0 40 BDAB O=C(Nc1nccs1)c1ccc2[nH]nnc2c1 22023921 QRTAJZPHKOFYGO-UHFFFAOYSA-N 245.267 1.667 0 40 BDAB Cc1ccc(N[C@H]2C[C@H](O)[C@H](CO)O2)cc1C 3878477 AOQSVYINZVHXNI-RWMBFGLXSA-N 237.299 1.184 0 40 BDAB C[C@@H](C(=O)Nc1cccc(N)c1)n1cccn1 22211013 VZYBXFXNZQPKLM-VIFPVBQESA-N 230.271 1.665 0 40 BDAB in-vitro CCOc1ccc2c(c1)c(N)c(C(=O)OC)n2C 6870558 JVVVDNLZFAVGRO-UHFFFAOYSA-N 248.282 1.946 0 40 BDAB CN(C)C(=S)Nc1cccc2cnncc12 6871405 VMOFAAMKOCKARB-UHFFFAOYSA-N 232.312 1.888 0 40 BDAB CCCOCCOCC1CCNCC1 42776104 VBEJRPXKQRAQRW-UHFFFAOYSA-N 201.310 1.429 0 40 BDAB CN(C)C1(CNC(=O)[C@@H]2CCCO2)CCCC1 42762526 FBONJEHGWFPZKO-NSHDSACASA-N 240.347 1.156 0 40 BDAB O=C(NCCCN1CCCCCC1)C1CC1 57288944 DMSTXTBKKTYXAT-UHFFFAOYSA-N 224.348 1.779 0 40 BDAB COc1ccc(CN2CCC[C@@H](N)C2)cc1 20248655 LBMGSIVSAWHALC-GFCCVEGCSA-N 220.316 1.618 0 40 BDAB Cc1ccccc1NC(=O)c1cc[n+]([O-])cc1 3206890 LFUSXJTVYZRYFS-UHFFFAOYSA-N 228.251 1.881 0 40 BDAB COC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)OC 100390338 FPRGHVZMTXXTRC-AATLWQCWSA-N 224.256 1.161 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1CC2=O 101328783 AUKQEIHIPOHGHN-DTWKUNHWSA-N 225.288 1.975 0 40 BDAB CN(C)Cc1n[nH]c(N)c1-c1ccccc1 26511483 SUSXAFUYGJUZEI-UHFFFAOYSA-N 216.288 1.721 0 40 BDAB CC(C)CSCCC(=O)Nc1nc[nH]n1 36398420 QSQOORLCQFXOKX-UHFFFAOYSA-N 228.321 1.523 0 40 BDAB CCCOC(=O)[C@@H]1CCCCN1c1ncccn1 58733228 UQGQZGKDBZHPNC-NSHDSACASA-N 249.314 1.789 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]c1=O)c1ccccn1 29600470 VVIYPDMPXULHFL-SECBINFHSA-N 243.266 1.261 0 40 BDAB Cc1cc(C)c(NC(=O)C(N)=O)c(C)c1 170314519 ZKWHRIHZDLKGAN-UHFFFAOYSA-N 206.245 1.036 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)CC(F)(F)F 21958261 NDTVKCZKEJYXIQ-LURJTMIESA-N 239.193 1.405 0 40 BDAB COC(=O)c1ccc([C@H]2NCCS2)cc1 14007574 UAWWTAKFPLAVCK-JTQLQIEISA-N 223.297 1.808 0 40 BDAB in-vitro CO[C@H](c1ccccc1)[C@@H](C)NCCO 4655695 CKNGVACMCYSSFS-PWSUYJOCSA-N 209.289 1.345 0 40 BDAB O[C@H](c1ccncc1)c1ccc2c(c1)OCO2 61997392 PYFNADCBJRDJHQ-CYBMUJFWSA-N 229.235 1.892 0 40 BDAB CC[C@H](C)NC(=O)COc1ccccc1 5665704 FFKFVRBNUTYXPS-JTQLQIEISA-N 207.273 1.980 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@H](CO)C1(C)C 409434261 VXZNNGBIAHNNHH-SECBINFHSA-N 245.319 1.393 0 40 BDAB CN(CC(N)=O)[C@H]1CCCc2ccccc21 7583028 LINVJKNWUDXGGT-LBPRGKRZSA-N 218.300 1.481 0 40 BDAB C[C@@H](c1ccccn1)N1CCCC2(C1)OCCO2 90562156 QWZQECYWTYKREE-LBPRGKRZSA-N 248.326 1.982 0 40 BDAB COCCNC(=O)Cc1cccc(F)c1 19934876 NKKAGRJEAAVDOU-UHFFFAOYSA-N 211.236 1.131 0 40 BDAB CN(C)CC1CCN(C2CCNCC2)CC1 16124116 MLVPRIFEJJPBCE-UHFFFAOYSA-N 225.380 1.012 0 40 BDAB in-vitro CCNC(=O)CN1CCc2sccc2[C@@H]1C 16420676 VLNTXPLIYZWMTE-VIFPVBQESA-N 238.356 1.803 0 40 BDAB CC[C@H]1CN([C@@H](C)c2nc(C)no2)CCO1 69452654 WWSIPMVHZYSFHO-WPRPVWTQSA-N 225.292 1.550 0 40 BDAB Cn1ccnc1SCCCc1cn[nH]c1 95960838 OMPFSOQVTUWLBP-UHFFFAOYSA-N 222.317 1.868 0 40 BDAB COc1ccnc(N(C)[C@@H](C)c2cnn(C)c2)n1 95990639 YRLUCVMWQSJJIQ-VIFPVBQESA-N 247.302 1.416 0 40 BDAB Cn1ccnc1CS(=O)(=O)c1ccccc1 75572873 GVUVRSPXJKESQI-UHFFFAOYSA-N 236.296 1.394 0 40 BDAB CC(C)[C@H]1NC(=O)c2ccccc2N(C)C1=O 21005810 FLCISOJUOSBDQY-LLVKDONJSA-N 232.283 1.417 0 40 BDAB CCNC(=O)C(=O)NCc1cccc(Cl)c1 408709281 YZNJXCHOTXCMIM-UHFFFAOYSA-N 240.690 1.092 0 40 BDAB NC(=O)OC[C@H](O)c1ccccc1Cl 34050005 OLBWFRRUHYQABZ-QMMMGPOBSA-N 215.636 1.469 0 40 BDAB in-vitro CN1C(=O)[C@@H](N)[C@H]1c1ccc(Cl)cc1Cl 72228298 GHKAGPDBHJUHIQ-DTWKUNHWSA-N 245.109 1.834 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CC[C@@H]1C[C@@H]2O 217897794 BQUFJPVUVCYXBL-IMSYWVGJSA-N 227.304 1.671 0 40 BDAB CN1C[C@@H](C(=O)O)[C@H](c2ccccc2F)C1 74035294 FXTYOZCCTHLMNV-VHSXEESVSA-N 223.247 1.556 0 40 BDAB Cc1cc(=O)c2c(o1)C[C@@H]1CCCCN1C2=O 38337839 IMIIHOILMGPWOM-VIFPVBQESA-N 233.267 1.499 0 40 BDAB COc1ccc([C@H]2CCCCN2C=O)cn1 72211696 OSLGONZNHZYOQM-LLVKDONJSA-N 220.272 1.774 0 40 BDAB Cc1nnc2c(Br)cc(N)cn12 36252080 IWAWVHGUDXFGRL-UHFFFAOYSA-N 227.065 1.382 0 40 BDAB CN(C[C@@H]1CCCCN1CC(=O)O)C1CC1 79419792 WMIIFSDJBAAZAW-NSHDSACASA-N 226.320 1.020 0 40 BDAB O=C(O)[C@@H]1OCCO[C@H]1c1ccc(F)cc1 217698294 LHYUQLRLUIVKFR-VHSXEESVSA-N 226.203 1.367 0 40 BDAB CCN(c1cccc(C)c1)S(=O)(=O)N(C)C 45929492 MMUVSBXMCYBBBW-UHFFFAOYSA-N 242.344 1.628 0 40 BDAB CCn1nnc2c(Br)cncc21 225742243 NMGYIWRBBIRZIY-UHFFFAOYSA-N 227.065 1.609 0 40 BDAB Cc1cc(Cc2ccccc2C)c(=O)[nH]n1 199803660 UMYVQUUWGWVDOY-UHFFFAOYSA-N 214.268 1.978 0 40 BDAB CCOC(C)(C)C(=O)Nc1ccc(OC)nc1 225892177 SKFTUXDNEZICCP-UHFFFAOYSA-N 238.287 1.844 0 40 BDAB CCn1ccnc1SCc1nc(C)no1 40049417 YZGKDIOGPHHTNG-UHFFFAOYSA-N 224.289 1.887 0 40 BDAB C[C@H](C[C@@H](N)CC(=O)O)c1ccccc1 44216342 LXVZGGJXEBABOG-MWLCHTKSSA-N 207.273 1.982 0 40 BDAB CC(C)N(CC(=O)O)C[C@H]1CCCCN1C 83318581 XOEMQZRZHDJZNL-LLVKDONJSA-N 228.336 1.266 0 40 BDAB CCn1nc(C)cc1C(=O)c1ccc(C(=O)O)o1 85392830 NKDVXUARIZYCLS-UHFFFAOYSA-N 248.238 1.734 0 40 BDAB O=C1Nc2ccccc2CN1[C@@H]1CCCNC1 83351174 FGKIBMQFVBDQKL-LLVKDONJSA-N 231.299 1.786 0 40 BDAB C[C@@H]1C[C@H]1c1noc(CC2CCNCC2)n1 86573264 LBBHKSIASQLRNT-PSASIEDQSA-N 221.304 1.735 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC(=O)C[C@H]1C[C@@H]2O 143762040 RNINRNQYJHRJJT-HGNGGELXSA-N 241.287 1.088 0 40 BDAB O=C1CCCc2[nH]nc([C@@H]3CCCO3)c21 96515789 LVTVGZOEKCWOAZ-VIFPVBQESA-N 206.245 1.780 0 40 BDAB Nc1cc(O)c(Br)cc1N 95494811 OKMDLESYTDYOMQ-UHFFFAOYSA-N 203.039 1.319 0 40 BDAB CC(=O)N1CCC(OC[C@H]2CCCCO2)CC1 95408781 IQGNBJIWNJNLRX-CYBMUJFWSA-N 241.331 1.583 0 40 BDAB C=COCCOC(=O)c1ccn2cncc2c1 97374859 WCRZONFSWQPUKX-UHFFFAOYSA-N 232.239 1.651 0 40 BDAB CC(C)N(C(=O)CN)[C@H]1CC[C@H](N(C)C)CC1 247953433 CNKYAUDRFAQNBC-HAQNSBGRSA-N 241.379 1.055 0 40 BDAB O=C1CCN(c2cncc(Cl)c2)CC1 256050547 FKTFVSUVCSVVSH-UHFFFAOYSA-N 210.664 1.904 0 40 BDAB CCCNc1nn(-c2ccccc2)nc1C(=O)O 256046250 DSZKNXWFQCKLSL-UHFFFAOYSA-N 246.270 1.787 0 40 BDAB CC(C)(C)[C@H](O)C[C@H](CO)NCc1ccco1 283840567 FNHHTAVDDHQMHA-ZYHUDNBSSA-N 241.331 1.527 0 40 BDAB Cc1cncc(-n2cc3c(n2)CCNC3)c1 380476142 MSJYQUBGRYYLJL-UHFFFAOYSA-N 214.272 1.221 0 40 BDAB O=C(O[C@H]1NC[C@]12CCC2(F)F)C(F)(F)F 675082795 LJBDMIGFXACMQE-INEUFUBQSA-N 245.147 1.437 0 40 BDAB CCCNC[C@@H](O)COCc1ccco1 36948925 LAZUWYJKXHHJMZ-SNVBAGLBSA-N 213.277 1.157 0 40 BDAB CO[C@@H](CNc1nccn(C)c1=O)C(C)(C)C 75063241 MZSPWFMGVZPCMG-VIFPVBQESA-N 239.319 1.253 0 40 BDAB C[C@H]1CCCN(C(=O)[C@H]2CCCCN2)C1 19412107 LBUYTNUCAWAENU-WDEREUQCSA-N 210.321 1.387 0 40 BDAB CC(C)Cc1cc(C(=O)O[C@H]2CCOC2)[nH]n1 107017075 YQPBKYXCOIFSHM-JTQLQIEISA-N 238.287 1.554 0 40 BDAB CC(=O)CC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 220424691 FNTZQVBJCPBJAH-DVVUODLYSA-N 211.305 1.906 0 40 BDAB O=C1c2ccccc2N[C@H](O)c2cccn21 5495714 FSXLGXQFOIJNGP-LLVKDONJSA-N 214.224 1.593 0 40 BDAB C[C@@H]1CC(=O)Nc2ccccc2N1N=O 5919787 QZWORBJBIFUJLM-SSDOTTSWSA-N 205.217 1.905 0 40 BDAB CCCc1cc([C@@H]2CCCN2CC(=O)O)no1 12397341 RVXOYBWSQFDESG-NSHDSACASA-N 238.287 1.849 0 40 BDAB C[C@H](NN)c1ccc2c(c1)OCCCO2 19400902 YORXCTCZRACHLD-QMMMGPOBSA-N 208.261 1.372 0 40 BDAB CO[C@@H](CNC(=O)C1CCC1)c1ccco1 206856479 QQLYBINTKAXEDT-NSHDSACASA-N 223.272 1.883 0 40 BDAB Nc1cccc(NC(=O)NCc2ccncc2)c1 20557485 YUOZHKNBWCCBKR-UHFFFAOYSA-N 242.282 1.986 0 40 BDAB in-vitro CC(C)c1noc(CN2C[C@@H](C)OC[C@@H]2C)n1 106049081 SYECEGCJVXSSBB-VHSXEESVSA-N 239.319 1.802 0 40 BDAB OCc1ccc(OCC(F)F)cc1F 404124587 PUPAHOWINNUHIZ-UHFFFAOYSA-N 206.163 1.962 0 40 BDAB Cc1ccccc1Nc1cc(=O)n(C)cn1 1565522416 PKQTWYSQYWHROJ-UHFFFAOYSA-N 215.256 1.832 0 40 BDAB Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O 20244447 UERFHNPWKVKJIU-UHFFFAOYSA-N 216.240 1.275 0 40 BDAB in-vitro C[C@H]1CCCN(C(=O)COCC(F)(F)F)C1 40107203 KAFCDMHWFZQHGB-QMMMGPOBSA-N 239.237 1.824 0 40 BDAB NCC12C[C@@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2 100152305 RLRLGCOWSAGSMP-CRRMYELQSA-N 209.289 1.616 0 40 BDAB CCOC(=O)c1cc(N)nn1[C@@H](C)CC 20314050 PQZXLBMMFXOVJE-ZETCQYMHSA-N 211.265 1.613 0 40 BDAB Cc1ncsc1C(=O)NCCc1ccccn1 40529677 HKMFYCBVUUKVTL-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB Cc1cccc(NC(=O)[C@H]2COCCO2)c1 40513517 BMVWSDDFEGFSOJ-LLVKDONJSA-N 221.256 1.349 0 40 BDAB Cc1ccc(CNC(=O)c2ccc(=O)[nH]n2)s1 40541722 IAOTYMKGCKDKQK-UHFFFAOYSA-N 249.295 1.070 0 40 BDAB CN(C)c1ccc(C(=O)Nc2cccnc2)cn1 32153098 QJNBYRXVNAKQPU-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB O=C(O)c1ccc(CNC(=O)[C@H]2CCOC2)cc1 40929346 NNOCFCADLVLMFI-NSHDSACASA-N 249.266 1.038 0 40 BDAB NC(=O)c1cccc([C@H]2CCCCN2)c1 75905576 MFJKBSLXWOAIAF-LLVKDONJSA-N 204.273 1.600 0 40 BDAB c1ccc(Cn2nnc3cnccc32)cc1 281234 AKBGKESOVVYJHW-UHFFFAOYSA-N 210.240 1.875 0 40 BDAB CCCNC(=O)[C@@H](C)Sc1nc(CC)n[nH]1 21896374 VKFCRJHXVOCWJT-SSDOTTSWSA-N 242.348 1.374 0 40 BDAB CCCN(CCC)C(=O)c1cnccn1 2753851 WSFCFFYMNJWOIW-UHFFFAOYSA-N 207.277 1.739 0 40 BDAB C[n+]1ccccc1CCc1cccc[n+]1C 1557557 FMDOBUPXNFNYHJ-UHFFFAOYSA-N 214.312 1.121 0 40 BDAB CC(C)(NC1=NCCO1)c1ccccc1 1639244 KEHKOXVLHWSTAX-UHFFFAOYSA-N 204.273 1.898 0 40 BDAB CCCCSc1nc2c(N)ncnc2[nH]1 1667205 YTFUROZZSIYNBT-UHFFFAOYSA-N 223.305 1.827 0 40 BDAB CCCCn1cnc2c(=S)nc(N)[nH]c21 1671311 RNDPRLLVMLFXLY-UHFFFAOYSA-N 223.305 1.871 0 40 BDAB CC(C)[C@H](NC(=O)NCc1ccco1)C(=O)O 541550 UVBFLUDAJROYHV-VIFPVBQESA-N 240.259 1.188 0 40 BDAB NC[C@H](c1ccc(F)cc1F)N1CCOCC1 22170270 HNBKRBNCOPFYKB-GFCCVEGCSA-N 242.269 1.297 0 40 BDAB COc1ccc2ncc(C(=O)O)c(N)c2c1 12296443 GCQXPAGPGGXAAD-UHFFFAOYSA-N 218.212 1.524 0 40 BDAB biogenic CC(C)CNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 864317 NJDLTLNVUIGTNW-NXEZZACHSA-N 227.304 1.650 0 40 BDAB O=C(O)c1cc(C2OCCO2)cs1 226101961 DRQLLCROLDFCIY-UHFFFAOYSA-N 200.215 1.492 0 40 BDAB COc1cccc(CNC2CC2)c1OC 8495167 IZBSYKLLPLPCKM-UHFFFAOYSA-N 207.273 1.956 0 40 BDAB Cc1cccc(CC(=O)N2CC[C@H](N)C2)c1 52136904 SBBWZBURPACJNU-LBPRGKRZSA-N 218.300 1.097 0 40 BDAB Cc1nc(C)c2c(N)c(C(=O)O)sc2n1 12505576 YJCJUTDJTHKSJL-UHFFFAOYSA-N 223.257 1.589 0 40 BDAB in-vitro Cc1cccc(N2CN=C3SCC(=O)N3C2)c1 1247229 KPKMGINCLBSLEJ-UHFFFAOYSA-N 247.323 1.661 0 40 BDAB CCONC(=O)c1ccc(OC)cc1O 42003630 GWGONLSMZCHZBB-UHFFFAOYSA-N 211.217 1.082 0 40 BDAB COc1ccc2c(c1)n(O)c(C)c(C(C)=O)[n+]2=O 103939303 JXQMFUBDJFDFHW-UHFFFAOYSA-N 249.246 1.313 0 40 BDAB COC[C@](C)(O)CNC(=O)c1ccc(C)s1 72304512 NVDQUQGQSRKINP-LLVKDONJSA-N 243.328 1.184 0 40 BDAB c1c2c(nn1CC1CC1)C[C@@H]1CC[C@@H]2N1 110751063 PJWQIDGDXDDCMB-ONGXEEELSA-N 203.289 1.642 0 40 BDAB CCCS(=O)(=O)Nc1cc(N)ccc1C 22142417 LSZRZDNCFWBUBV-UHFFFAOYSA-N 228.317 1.729 0 40 BDAB COC(=O)c1cc(C(C)=O)ccc1OC(C)=O 38294063 CYYCWWDFSBYNQW-UHFFFAOYSA-N 236.223 1.601 0 40 BDAB COc1ccc2[nH]c3c(c(=O)c2c1)CNCC3 70451504 GSEVNBVDDFTRBU-UHFFFAOYSA-N 230.267 1.182 0 40 BDAB CCCCSc1nc(O)cc(=O)n1CC 18096482 IDIOZFNRCAMKGZ-UHFFFAOYSA-N 228.317 1.861 0 40 BDAB CS(=O)(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 65554789 NGYTUPNYBALIQU-RQJHMYQMSA-N 245.266 1.657 0 40 BDAB COCCNC(=O)c1cc2cc(C)ccc2n1C 4749235 ORUQQUFJLQDEHL-UHFFFAOYSA-N 246.310 1.863 0 40 BDAB CCOP(=O)(OCC)[C@@H]1COC(=O)C1 4857372 DONOXFUALPZFBV-ZETCQYMHSA-N 222.177 1.568 0 40 BDAB CCOC(=O)c1nn(C)c(Cl)c1C=O 15022098 QEPOBLYUNYIKSX-UHFFFAOYSA-N 216.624 1.063 0 40 BDAB in-vitro COc1cc(C)ccc1OCC(=O)NC(C)C 7007805 QMUGHETUESZNSU-UHFFFAOYSA-N 237.299 1.907 0 40 BDAB CCCCOC(=O)c1c(O)cc(C)[nH]c1=O 71779440 ZSYNEZIQDBYEBK-UHFFFAOYSA-N 225.244 1.346 0 40 BDAB C[C@]1(c2ccccc2)CN(C(=O)CCN)CCO1 83889196 LOAVLOSESFJZKX-CQSZACIVSA-N 248.326 1.109 0 40 BDAB CCOCCN1CCCC[C@@H]1[C@@H](O)CC 71920057 ZHHJFRXPADBSCU-NEPJUHHUSA-N 215.337 1.648 0 40 BDAB c1cc(CCN2CCC3(CC2)OCCO3)ccn1 73605173 VDRGBTUTNISGGN-UHFFFAOYSA-N 248.326 1.463 0 40 BDAB Cc1cc(O)ccc1C(=O)N[C@H]1CCC[C@@H]1CO 95976675 URYOTCCVDHPYFR-MFKMUULPSA-N 249.310 1.591 0 40 BDAB OC[C@@H](O)CSCc1ccc2ccccc2n1 89873152 JJXOPKJIRBBWBR-GFCCVEGCSA-N 249.335 1.821 0 40 BDAB O=C(O)c1csc(CN2CCCC2)n1 20442035 NKAVCESIVVYAFZ-UHFFFAOYSA-N 212.274 1.437 0 40 BDAB CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCNC1 79437674 OISBACWDCRUUAL-SNVBAGLBSA-N 226.320 1.748 0 40 BDAB CN(Cc1ccccc1)[C@H]1CCN(CCN)C1 79414464 BXEJCZSUHCDQCG-AWEZNQCLSA-N 233.359 1.151 0 40 BDAB CN(Cc1ccc(Cl)cc1)C(=O)CN 37493507 JBOPFTIWZUDBKT-UHFFFAOYSA-N 212.680 1.257 0 40 BDAB Cc1ccc(C)c(-n2nnnc2Cl)c1 72220710 VXPQMAHXFYBFSB-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB COc1ccc(C(=O)COC(C)=O)cc1F 60694102 LZKACTRYUZKYSP-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB Nc1nc2cccc(Br)c2c(=O)[nH]1 39328570 WABUXSHYCDPHKN-UHFFFAOYSA-N 240.060 1.268 0 40 BDAB C[S@](=O)CCNC(=O)Nc1cccc(F)c1 35311680 IHMRZEXNUUUVOU-MRXNPFEDSA-N 244.291 1.326 0 40 BDAB CC(C)N(CCN)[C@@H]1CCCC[C@@H]1N(C)C 79406318 VCQRHQPOPDTDMB-QWHCGFSZSA-N 227.396 1.528 0 40 BDAB CN(N=O)[C@@H](Cc1ccccc1)C(=O)O 35645855 NXGUHURLWSHFBF-VIFPVBQESA-N 208.217 1.296 0 40 BDAB in-vitro C[C@H]1CCCN(CCNC(=O)N2CCCC2)C1 71933244 JLDKYVLDSVQGFS-LBPRGKRZSA-N 239.363 1.524 0 40 BDAB Cc1cc2c(c(=O)[nH]1)O[C@H]([C@H](O)CC(C)C)O2 31161379 OWGDONWQBHBJKL-PRHODGIISA-N 239.271 1.188 0 40 BDAB biogenic,in-vitro NC(=O)c1cc2ccccc2nc1Cl 39246067 VVZAOJPBUNOKGJ-UHFFFAOYSA-N 206.632 1.987 0 40 BDAB O=C1c2ccccc2S(=O)(=O)C12CC2 138555222 UIXOSBOKPKHXSV-UHFFFAOYSA-N 208.238 1.189 0 40 BDAB CCOC(=O)[C@H](N)Cc1c[nH]c2ccc(N)cc12 136351242 CLMCTSPTXQRJFQ-LLVKDONJSA-N 247.298 1.183 0 40 BDAB Brc1ccnc2c1OCCO2 84309187 NGHQXFDMTGXJAQ-UHFFFAOYSA-N 216.034 1.615 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1c(N)cnn1C 83745006 HSAYHTNPRJLSEQ-MRVPVSSYSA-N 222.292 1.017 0 40 BDAB O=C(CCOCC(F)F)NC1CC=CC1 195579854 WBMOLKPVRNBJCE-UHFFFAOYSA-N 219.231 1.493 0 40 BDAB O=c1oc2ccccc2n1[C@@H]1CCNC1 41630755 PIUUOOHIUQNDFO-MRVPVSSYSA-N 204.229 1.129 0 40 BDAB CCOC(=O)Cc1cncc(Br)c1 82046824 NKTQZLOIRUPOCR-UHFFFAOYSA-N 244.088 1.950 0 40 BDAB CCOc1ccc(C[C@@H](C(=O)O)N(C)C)cc1 41278395 LMTWYACFXFKBLQ-LBPRGKRZSA-N 237.299 1.643 0 40 BDAB COc1cc(F)c(F)cc1C(=O)N(C)OC 199559406 QYUZFLVISHLSSI-UHFFFAOYSA-N 231.198 1.607 0 40 BDAB O=C(O)/C=C(/C(=O)O)c1ccc(Cl)cc1 96306176 SSVMSMZIWPJLPZ-VMPITWQZSA-N 226.615 1.893 0 40 BDAB CC[C@H]([C@H](N)c1cccc(N)c1)S(C)(=O)=O 96524880 KGHKWRCDTXOYRN-GHMZBOCLSA-N 242.344 1.092 0 40 BDAB CC(C)NC(=O)N1CCN(C)c2ncccc2C1 96198820 XGSZEHRAOKUGDM-UHFFFAOYSA-N 248.330 1.451 0 40 BDAB C[C@H]([C@@H](O)c1cccc(F)c1)S(C)(=O)=O 96519351 YISHVLQFPBROPN-GMSGAONNSA-N 232.276 1.292 0 40 BDAB CC(C)(C)C(=O)N1CC[C@@H](n2ccnn2)C1 239808058 KFHVYBJMZAGVEL-SECBINFHSA-N 222.292 1.098 0 40 BDAB COC(=O)COc1ccc(Cl)nc1 98175414 NQHKPCRHOLMWKM-UHFFFAOYSA-N 201.609 1.287 0 40 BDAB CO/C=C1\CCn2c1nc1ccccc1c2=O 256054997 YSCQHBZRTUIZIO-CMDGGOBGSA-N 228.251 1.788 0 40 BDAB COC(=O)c1cc(OC)c(F)cc1F 260005839 FITKAWPYDJWQCU-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB c1nc(C2CC2)cc(N2CCSCC2)n1 575607949 USIKQBVVVHJGMX-UHFFFAOYSA-N 221.329 1.907 0 40 BDAB CC(=O)N[C@@H]1CCO[C@H](/C=C/c2cccnc2)C1 952985112 ZDANWYSGHSPDAF-KOABKASLSA-N 246.310 1.779 0 40 BDAB CC(=O)c1c(C)oc2nc(Br)nn12 72266611 NBVFZOXQQHUYEK-UHFFFAOYSA-N 244.048 1.596 0 40 BDAB in-vitro Cc1nc(CNC(=O)[C@H]2CCCO2)cs1 48606800 XKIMOILAGMJVOW-SECBINFHSA-N 226.301 1.247 0 40 BDAB C[C@@H]1Oc2c(cccc2C(=O)O)NC1=O 57218692 CJWMPXSPYXEIOE-YFKPBYRVSA-N 207.185 1.104 0 40 BDAB in-vitro CC(=O)N[C@H]1CCCN(CC(F)(F)F)C1 76709275 GMZTUCUSKMMZMN-QMMMGPOBSA-N 224.226 1.149 0 40 BDAB CNC(=O)N1CCC(NC2CCCC2)CC1 98020628 SJNOUEGQVOBBEM-UHFFFAOYSA-N 225.336 1.322 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](N)C[C@H]2C1 205097297 HGCLQZXASSWTRJ-OUAUKWLOSA-N 240.347 1.981 0 40 BDAB Cn1ccn2nc(-c3cccs3)cc2c1=O 1888959368 BOQYAOPDBLPPNN-UHFFFAOYSA-N 231.280 1.762 0 40 BDAB Cc1cncc(C(=O)Nc2cnccc2C)n1 1889103112 PLSICAFOKHXPPP-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(F)CO 606301617 QOKZNPCLYAZHLP-GZMMTYOYSA-N 233.283 1.574 0 40 BDAB CC1CCC(NCCOCCO)CC1 20198523 HBOSYOJPZXKFKX-UHFFFAOYSA-N 201.310 1.164 0 40 BDAB CCOC(=O)N1[C@H]2CC[C@H](C2)N1C(=O)OCC 17423952 TUEQNNCNWZESSI-DTORHVGOSA-N 242.275 1.753 0 40 BDAB CCCC(=O)[C@@H](CC(=O)OCC)C(=O)OCC 5819659 CZWWKAPYGDDMPF-SECBINFHSA-N 244.287 1.488 0 40 BDAB CC(C)CC1C(=O)OC(C)(C)OC1=O 1643545 BICARUVXPMQQSV-UHFFFAOYSA-N 200.234 1.485 0 40 BDAB CCC(=O)c1cc(-c2cc(C(=O)CC)[nH]n2)n[nH]1 5479271 WWGTVKFYONIITO-UHFFFAOYSA-N 246.270 1.985 0 40 BDAB CC(=O)NCCC(=O)Nc1cccc(Cl)c1 9337087 DSEIGJUDUSOWNX-UHFFFAOYSA-N 240.690 1.805 0 40 BDAB CNC(=O)NCCc1ccc(OC)cc1 9875479 SHELEFUGTSFPOH-UHFFFAOYSA-N 208.261 1.167 0 40 BDAB NC(=O)N1CCc2c1ccc1[nH]c(C(=O)O)cc21 34203471 SYEVWAVDQJTJMV-UHFFFAOYSA-N 245.238 1.307 0 40 BDAB in-vitro CC(=O)NCCNC(=O)c1cccc(Cl)c1 12872663 UBKRBCQFPDQBPJ-UHFFFAOYSA-N 240.690 1.206 0 40 BDAB O=C(COC1CCCCC1)NC[C@@H]1CCNC1 195559566 WIRNNZGBRDYWLW-LLVKDONJSA-N 240.347 1.061 0 40 BDAB C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O 6795588 ATVYTAIFDKXCIU-LURJTMIESA-N 231.280 1.374 0 40 BDAB COc1ccc(-c2nc3nonc3nc2O)cc1 26848927 RCSFJBOXDLLPIB-UHFFFAOYSA-N 244.210 1.394 0 40 BDAB CO[C@H](C)C(=O)NC[C@H](C)c1ccccc1 40556083 BRRBBBOFJGAJQM-WDEREUQCSA-N 221.300 1.941 0 40 BDAB CO[C@@H](C(=O)Nc1nncs1)c1ccccc1 40548433 YZNFLDFPAYOTAZ-SECBINFHSA-N 249.295 1.864 0 40 BDAB OCCN1CCCC[C@@H]1c1cccnc1 35451 IYQAULQBUDUAMP-GFCCVEGCSA-N 206.289 1.601 0 40 BDAB biogenic,in-vitro C[C@H]1CN(C(=O)c2ccco2)C[C@H](C)O1 30008 RBAWFCACMYPMQX-IUCAKERBSA-N 209.245 1.529 0 40 BDAB CCOc1cc(C(=O)O)cc(OCC)n1 336838 OFJQIZRFVUOCFM-UHFFFAOYSA-N 211.217 1.577 0 40 BDAB COC(=O)C1CCN(C(=O)[C@H]2C[C@H]2C)CC1 33028991 PSAHRHQMVCNENS-SCZZXKLOSA-N 225.288 1.054 0 40 BDAB CCOc1ccc([C@@H](O)CN)cc1OC 21949440 TYSLQHFYCCDHQF-VIFPVBQESA-N 211.261 1.086 0 40 BDAB CNCC(=O)Nc1ccc2nc(C)oc2c1 77327839 PNMDYXGWCQDZAN-UHFFFAOYSA-N 219.244 1.294 0 40 BDAB COC(=O)C(=O)Cc1nc2ccccc2o1 1624526 KHNZDEPQKVYXIX-UHFFFAOYSA-N 219.196 1.112 0 40 BDAB NC(=O)[C@H]1C(=O)c2cccc3c2[C@@H]1CCCC3 1701386 SVZOMOWNFWLDGE-JOYOIKCWSA-N 229.279 1.794 0 40 BDAB Cc1nc2nc3n(c(=O)c2nc1C)CCCS3 1849829 BYMPVPOUUKOGGB-UHFFFAOYSA-N 248.311 1.299 0 40 BDAB Cc1[nH]c2ccccc2c1C1NC(=O)NC(=O)N1 507152 QMYBFQSMUCXIQD-UHFFFAOYSA-N 244.254 1.497 0 40 BDAB COc1nc2c(cc1C(=O)O)COC(C)(C)C2 4029792 HDLQIWUWKMTKPM-UHFFFAOYSA-N 237.255 1.640 0 40 BDAB biogenic CCOC(=O)[C@H]1C(=O)N[C@@H](C)[C@H]1c1ccccc1 4328337 WVWCPWNZJHBXJB-ZMLRMANQSA-N 247.294 1.468 0 40 BDAB C[C@@H]1C(c2ccc(F)cc2)=NO[C@@H]1C(=O)O 4512132 AQOGRCXENDBMSI-LDWIPMOCSA-N 223.203 1.649 0 40 BDAB CC(=O)OC[C@H](Cc1ccccc1)C(=O)O 34304857 XMLOIFZEDYSEGK-NSHDSACASA-N 222.240 1.493 0 40 BDAB in-vitro Nc1c(-c2ccc(F)cc2)cnc2ncnn12 1393357 NSSXWOPDZRWADM-UHFFFAOYSA-N 229.218 1.513 0 40 BDAB Cc1ccc(CNC(=O)NCc2ccco2)cn1 47719364 QOZVMYSQVAKZTQ-UHFFFAOYSA-N 245.282 1.982 0 40 BDAB CCc1ccc(C(=O)CN2CCN(C)CC2)cc1 34981389 DKBKSFUCGBCQDX-UHFFFAOYSA-N 246.354 1.679 0 40 BDAB Nc1nc(-c2cccc(OC(F)F)c2)n[nH]1 34957518 NGZZEOYUZPSFJO-UHFFFAOYSA-N 226.186 1.655 0 40 BDAB in-vitro CN(C)C(=O)[C@]12CC[C@@H](C1)C(C)(C)[C@H]2O 103697593 OUJMBGMVGVPNDF-YGOYTEALSA-N 211.305 1.262 0 40 BDAB C[C@@H](NC(=O)C1(N)Cc2ccccc2C1)C1CC1 97228951 UBKNSRYAFRWGFS-SNVBAGLBSA-N 244.338 1.397 0 40 BDAB NC(=O)c1ccc(Cn2cccc2)cc1 97212329 MADDBLCILWAEQG-UHFFFAOYSA-N 200.241 1.635 0 40 BDAB CCN(c1cc(Cl)nc(N)n1)C1CC1 48290562 AZTGPCLNELFFHA-UHFFFAOYSA-N 212.684 1.701 0 40 BDAB Cc1nc(N)n2nc(-c3ccccc3)nc2n1 22126616 BPVNUHVYGKHCDZ-UHFFFAOYSA-N 226.243 1.077 0 40 BDAB CCn1cc(NC(=O)c2cnc(C)cn2)cn1 58329090 NTFZTNWPSOKXTP-UHFFFAOYSA-N 231.259 1.254 0 40 BDAB Cc1ccc([C@@]2(C(=O)O)C[C@@H]2C(=O)O)cc1 22010886 RIDXNPOAOROPNF-SKDRFNHKSA-N 220.224 1.422 0 40 BDAB Cc1csc(N2C(=N)S[C@H](C)C2=O)n1 11689762 BCYNSLNZQDIDCH-RXMQYKEDSA-N 227.314 1.855 0 40 BDAB C1CC(c2nnc(CN3CCCC3)o2)C1 84544083 GLHRNTJIPTUFJK-UHFFFAOYSA-N 207.277 1.933 0 40 BDAB CCOC(=O)Cc1ncc(Cl)n1C 38342429 GGYCHZDMTZZOCR-UHFFFAOYSA-N 202.641 1.179 0 40 BDAB in-vitro Cc1ccc(NC(=O)C2=NN(C)C(=O)CC2)cc1 13020904 UQJZTMFNUHMRMN-UHFFFAOYSA-N 245.282 1.542 0 40 BDAB c1ccc(CCNCCN2CCOCC2)cc1 19360169 CSDLFBMKFXILTQ-UHFFFAOYSA-N 234.343 1.151 0 40 BDAB C[C@H]1CN(C(=O)c2cnns2)CC(C)(C)O1 49181086 AGKKSHARSGMPCY-ZETCQYMHSA-N 241.316 1.178 0 40 BDAB CCc1cccc(NC(=O)[C@H]2CCCN2)c1 19410739 KQZCGABKDTUGOI-GFCCVEGCSA-N 218.300 1.940 0 40 BDAB O=C(NCc1ccc(F)cc1)C1CCNCC1 19410954 OTJIZCUKFIPVED-UHFFFAOYSA-N 236.290 1.442 0 40 BDAB N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O 49648342 ALMOVYPHTUAJRX-SECBINFHSA-N 210.664 1.404 0 40 BDAB in-vitro Cc1ccc(F)cc1NC(=O)N1CCOCC1 6234194 HDENHVMZCKXGON-UHFFFAOYSA-N 238.262 1.998 0 40 BDAB CCOC(=O)[C@@H]1CCCCN1CCCOC 65587454 IOBLDAVSWWVGBO-NSHDSACASA-N 229.320 1.441 0 40 BDAB O[C@@H]1Cc2ccccc2[C@@H]1NCc1cccnc1 83368405 PSPZZTWRMQXWQB-CABCVRRESA-N 240.306 1.830 0 40 BDAB NC(=S)NNc1nc2ccc(F)cc2s1 22124985 MCPSTNBICYETAI-UHFFFAOYSA-N 242.304 1.596 0 40 BDAB CC(C)CCC(=O)N1C[C@H](C(N)=O)CC[C@@H]1C 68098262 HQYGUBMNBGWOJA-WDEREUQCSA-N 240.347 1.535 0 40 BDAB COC(=O)[C@@H]1CCCN1[C@@H]1C=CCCC1 71909441 FAWPDEGHSRIFNV-MNOVXSKESA-N 209.289 1.733 0 40 BDAB CCNc1ncc(CNC2CCCC2)cn1 62717521 UFCQYZSUVSXPKW-UHFFFAOYSA-N 220.320 1.941 0 40 BDAB Cc1cc(NC(=O)N[C@@H](C)[C@H](C)CO)no1 95960842 OSRGYLRYRWQHQV-SVRRBLITSA-N 227.264 1.121 0 40 BDAB CC(C)N(C(=O)CN)[C@@H](C)c1ccccn1 79421795 KGHHYZITXYEQKX-JTQLQIEISA-N 221.304 1.338 0 40 BDAB CCC[n+]1cccc(-c2nn3cnnc3s2)c1 226774167 NVDVUFLSHZWSBR-UHFFFAOYSA-N 246.319 1.550 0 40 BDAB CCCC[C@H]1C[C@@H](OCCOC)CN1 217864226 VXEYEVIROCLAAV-WDEREUQCSA-N 201.310 1.570 0 40 BDAB O=C(O)c1c(C(F)F)nc2ccccn12 536953151 WHZCVAFPJKFQLH-UHFFFAOYSA-N 212.155 1.970 0 40 BDAB Cc1ccc(C)c(-n2c(=O)c(N)c(C)n2C)c1 36947738 UNWSROYCSUMABT-UHFFFAOYSA-N 231.299 1.683 0 40 BDAB in-vitro CN(C)C(=O)[C@@]1(C)CCCN(c2ncccn2)C1 72357431 HTQQXIZAJUIWCJ-ZDUSSCGKSA-N 248.330 1.171 0 40 BDAB CC[C@H](C)[C@@H](NCc1cnc(C)nc1)C(=O)O 218752454 BHRVIWOFBZJKIJ-GZMMTYOYSA-N 237.303 1.374 0 40 BDAB CC(C)CCNC(=O)C1CCN(C)CC1 74713293 NVKYYMGBMFDAQM-UHFFFAOYSA-N 212.337 1.491 0 40 BDAB Cn1cc(C(=O)O)c2nc(Cl)ccc21 215084945 TVAFVHFRHUXGTG-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB Cc1csc([C@@H]2CCCN2CC(N)=O)n1 72361157 MZRNYJKUNDXVEC-QMMMGPOBSA-N 225.317 1.074 0 40 BDAB COc1cc(N)ccc1Sc1ncn[nH]1 70462287 OEWFVOYDQFENDB-UHFFFAOYSA-N 222.273 1.547 0 40 BDAB CN(CCO)[C@H]1CCN(Cc2ccccc2)C1 79393485 MTRQJONYPRIQNA-AWEZNQCLSA-N 234.343 1.185 0 40 BDAB CCCn1ncc(Br)c1CO 72219955 XFGFPJDWEQAYCK-UHFFFAOYSA-N 219.082 1.548 0 40 BDAB COc1ccc([C@@](C)(C(=O)O)N(C)C)cc1C 85393894 LCHLLZUUKJAVID-ZDUSSCGKSA-N 237.299 1.865 0 40 BDAB O=C(OCC[C@H]1CCCNC1)c1ccco1 42768451 XBGQTUUOQGLPMC-SNVBAGLBSA-N 223.272 1.826 0 40 BDAB O=C1Nc2ccccc2CN1[C@H]1CCNC1 83351176 OXQFZCAVWSDPON-JTQLQIEISA-N 217.272 1.396 0 40 BDAB O=C(O)c1nnc2c(F)c(F)ccc2c1O 225742793 JJIHKDWDNDJMNE-UHFFFAOYSA-N 226.138 1.312 0 40 BDAB CCc1ccc(N2C(=O)[C@H](N)[C@@H]2C)cc1 225775962 PNWPOVHLVNJJCM-GZMMTYOYSA-N 204.273 1.311 0 40 BDAB CCOc1cccc2c1OC[C@H](C(=O)N(C)C)C2 95389665 WPTNZAMXLYHKJS-LLVKDONJSA-N 249.310 1.725 0 40 BDAB CC(C)(C(=O)O)n1cc(C(F)(F)F)cn1 238856373 VVGRKRONRPOSNO-UHFFFAOYSA-N 222.166 1.722 0 40 BDAB COC[C@@H](C)N1CCCc2c(cnn2C)C1 335247178 VPTGVQZQRPCNCA-SNVBAGLBSA-N 223.320 1.203 0 40 BDAB O=C1N[C@@H](c2ccccc2)C12CCNCC2 96244715 DZYZDEDCXWQCCP-NSHDSACASA-N 216.284 1.227 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CCCNCC1 95743135 NWOXRBKNNRYSTO-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB COC(=O)[C@H](C)N1Cc2ccccc2C1=O 95836543 CKDOYKILUYJVAL-QMMMGPOBSA-N 219.240 1.204 0 40 BDAB COCc1nc([C@H](N)Cc2ccccc2)n[nH]1 95534876 GTFRPSQKSYZOBR-SNVBAGLBSA-N 232.287 1.194 0 40 BDAB CC(C)[C@@H]1CN(S(C)(=O)=O)CCS1 98013700 LDMUGIPRSDAOHM-QMMMGPOBSA-N 223.363 1.019 0 40 BDAB Cc1cc(NCc2ccn(C)n2)n(C)n1 256053274 QUXLQALKKZBUJN-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB Cc1ccc2c(c1)NC[C@H](CC[C@H](N)C(=O)O)C2 256053536 RVIKUJXOZFLGIB-PWSUYJOCSA-N 248.326 1.771 0 40 BDAB CCn1cc(-c2cccc3c2OCC3)nn1 871885915 USTNBCYRANZXSQ-UHFFFAOYSA-N 215.256 1.900 0 40 BDAB COC(=O)c1ncnc2cc(C)sc12 953035738 BPAWMOOFKCTGJF-UHFFFAOYSA-N 208.242 1.786 0 40 BDAB COC(=O)c1cc(CCO)ccc1Cl 34503685 XLDKXYFZNMIQTL-UHFFFAOYSA-N 214.648 1.661 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@H]1CCNC1 37469824 YSSKLKKEUPUEEM-VIFPVBQESA-N 214.309 1.605 0 40 BDAB in-vitro COC(=O)c1cncc(Br)c1C 90413209 VVVXLUFBCZDAES-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB in-vitro C=CCN(CCC(=O)O)C(=O)OC(C)(C)C 140721733 WIERECDZYAIUFW-UHFFFAOYSA-N 229.276 1.884 0 40 BDAB CC[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C 150027464 ZMINYRNMXRJBPI-IUCAKERBSA-N 214.309 1.509 0 40 BDAB CO[C@@H]1CCN(c2ccnc(C3CC3)n2)C1 362123105 CMVIWIPVXIRYMC-SNVBAGLBSA-N 219.288 1.579 0 40 BDAB CC[C@@H](C)NC(=O)c1cnn(CC)c1N 1548919470 ZABFTOCDEUPOHF-SSDOTTSWSA-N 210.281 1.014 0 40 BDAB O=C(Sc1ncccn1)c1cnccn1 5705265 GEALYMGZRZBVOR-UHFFFAOYSA-N 218.241 1.199 0 40 BDAB Cc1ccnc(S[C@H]2CCS(=O)(=O)C2)n1 5943234 OPTUEQPTRQLFRF-QMMMGPOBSA-N 244.341 1.064 0 40 BDAB C[C@@H]1CCC[C@@H](C(=O)N2CCCCCC2)N1 19425425 PTALNMZSELWVIG-NEPJUHHUSA-N 224.348 1.920 0 40 BDAB CCn1c(=O)c(C(=O)O)c(O)c2ccccc21 169417356 NITQDNFOEUURQD-UHFFFAOYSA-N 233.223 1.425 0 40 BDAB CCOCCN1CC[C@H](c2ncc(C)[nH]2)C1 205683659 ZFERHVSTOGBKLF-NSHDSACASA-N 223.320 1.544 0 40 BDAB C[C@@H](c1cnccn1)N1CCC[C@@H](CO)C1 100176675 ZXTPHABXDVSFCI-WDEREUQCSA-N 221.304 1.242 0 40 BDAB O=C(c1n[nH]c2ccccc12)N1CCC1 6607754 KRDQAXGDOAAYDO-UHFFFAOYSA-N 201.229 1.409 0 40 BDAB Cc1ccc(C)c(C(=O)NCCCN(C)C)c1 47652837 XJCBKDGFTUXEDN-UHFFFAOYSA-N 234.343 1.985 0 40 BDAB CC(C)(O)[C@H]1CCCN1c1ncnc2[nH]ccc12 82200734 XCKSFBNJMCSRHO-SNVBAGLBSA-N 246.314 1.698 0 40 BDAB CC(=O)Oc1c(C)c2ccc(N)cc2oc1=O 2517163 LLNNMSDILFDYEF-UHFFFAOYSA-N 233.223 1.609 0 40 BDAB COc1ccccc1[C@H](C)N(C)S(C)(=O)=O 40504618 KVNIYBPMXFEIIB-VIFPVBQESA-N 243.328 1.648 0 40 BDAB COCCNC(=O)c1ccc(SC)cc1 40460892 YMEWFKAEKGUIRD-UHFFFAOYSA-N 225.313 1.785 0 40 BDAB CC(=O)NC[C@H]1COc2ccccc2C1 40464826 GALRNJORQOHGDY-JTQLQIEISA-N 205.257 1.374 0 40 BDAB O=C(O)[C@H]1C[C@@H]1c1ccc2c(c1)OCCO2 32013568 UAAGUSBYBOKQCT-BDAKNGLRSA-N 220.224 1.646 0 40 BDAB in-vitro CCOC(=O)Cn1nc(-c2ccccc2)cc1N 336616 NQHVKAUCMSHWCF-UHFFFAOYSA-N 245.282 1.695 0 40 BDAB CC(C)C(=O)N1CCO[C@H]2CCCC[C@@H]21 41194488 JTBXQWSLVYNHNZ-QWRGUYRKSA-N 211.305 1.812 0 40 BDAB O=C(O)c1cnn(CCN2CCCCC2)c1 11920448 LZOZPQYGIBSXBN-UHFFFAOYSA-N 223.276 1.067 0 40 BDAB in-vitro Fc1ccc2nc(N3CCNCC3)sc2c1 11919932 SAAAUUMNBLXAFT-UHFFFAOYSA-N 237.303 1.845 0 40 BDAB CO[C@H]1OCCC[C@H]1OC(=O)c1ccccc1 1668151 YQWQUEYXARVSQW-YPMHNXCESA-N 236.267 1.995 0 40 BDAB COCCNC(=O)N(C[C@@H]1C[C@@H]1C)C(C)C 78932986 DDXWTBCAYCBKJF-QWRGUYRKSA-N 228.336 1.709 0 40 BDAB CC(C)[C@@H](C)NC(=O)Cc1cccc(N)c1 52922358 JDRBLKBZOMJQQD-SNVBAGLBSA-N 220.316 1.972 0 40 BDAB O=C(CSc1nccc(=O)[nH]1)c1ccccc1 8648371 VJLORWRQIUWAPI-UHFFFAOYSA-N 246.291 1.745 0 40 BDAB Cc1ccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2C)cc1 57352845 VQOXTWONLMBUSN-CMPLNLGQSA-N 233.267 1.599 0 40 BDAB CCOC(=O)N[C@@H]1CCCN(CC(C)C)C1 47796116 CQXHXHJVHAICJP-LLVKDONJSA-N 228.336 1.853 0 40 BDAB O[C@@H]1CCCN(c2cnc3ccccc3n2)C1 26134892 AAPYGUQGERDZGB-SNVBAGLBSA-N 229.283 1.591 0 40 BDAB Nc1cccc(CC(=O)NCc2ccccn2)c1 20185927 SEELQAJSCXWEJQ-UHFFFAOYSA-N 241.294 1.523 0 40 BDAB OCCCN1CCN([C@H]2C[C@@H]3CC[C@@H]2C3)CC1 102694671 UZOSDLIXRVFDFT-MCIONIFRSA-N 238.375 1.175 0 40 BDAB O=C(O)CCC(=O)Nc1ccc2c(c1)CCCO2 82613026 PFOFOURKKLQVTG-UHFFFAOYSA-N 249.266 1.815 0 40 BDAB CN1CCC[C@@H](NC(=O)Nc2ccccc2)C1 48769022 SGQCNAPQIPGQBH-GFCCVEGCSA-N 233.315 1.902 0 40 BDAB CCCCc1cc(NC(=O)[C@@H]2CCOC2)[nH]n1 49496451 JXXNHGPNPGOQCY-SECBINFHSA-N 237.303 1.727 0 40 BDAB NCCc1nc2ccccc2n1C(F)F 19408007 AJOVVJRPHDKNEP-UHFFFAOYSA-N 211.215 1.933 0 40 BDAB in-vitro Cc1nn(C)cc1NCc1ccnn1C 20350992 OUAFTSFHALMAEB-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC(=O)c1cccc(Nc2nc(=O)c(C)n[nH]2)c1 4454204 GOSNLZBCTHGHON-UHFFFAOYSA-N 244.254 1.420 0 40 BDAB CN1C(=S)N2CCCN2[C@@H]1c1ccccc1 4693835 SAFCXZRPYXDXJO-LLVKDONJSA-N 233.340 1.838 0 40 BDAB Cc1ccc(NC(=O)c2cn[nH]c2N)cc1 9238193 VADQKOMGINTOKA-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB COC(=O)[C@@H]1C[C@@H](Oc2cc(C)cc(C)c2)CN1 19735834 NVFSMUVIDRJREI-OLZOCXBDSA-N 249.310 1.586 0 40 BDAB CN(C)C(=O)CNc1ncnc2sccc12 8204118 XVETYEFLCZHZFC-UHFFFAOYSA-N 236.300 1.191 0 40 BDAB NC[C@@H]1CCCN1C(=O)[C@@H]1COc2ccccc21 70393850 ORRFIMOCGYGGJR-CMPLNLGQSA-N 246.310 1.112 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@@H]1CCC(=O)O 17969073 WQZAQXPOIZJOJL-LLVKDONJSA-N 246.266 1.890 0 40 BDAB COC[C@](C)(O)CNC(=O)Nc1ccccc1 69915915 XUOXAEWPFSBKTG-GFCCVEGCSA-N 238.287 1.206 0 40 BDAB O=C(NC1CC1)c1ccc(NCC2CC2)nn1 97105131 LUZQOPMJKUGFCY-UHFFFAOYSA-N 232.287 1.191 0 40 BDAB c1cnn([C@@H]2CCCN([C@@H]3CCOC3)C2)c1 95442092 ONIKGHANEVHOAU-VXGBXAGGSA-N 221.304 1.309 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1ccc(F)cc1F 62713188 JRGIOEFELDEYJX-GMSGAONNSA-N 213.183 1.234 0 40 BDAB Cc1nnc2n1N=C(c1ccc(N)cc1)CS2 20272910 GEOKXQCYLGBUTN-UHFFFAOYSA-N 245.311 1.527 0 40 BDAB Cc1cccnc1NC(=O)c1cc(C)n(C)n1 27970943 YNYPTZONCHDIEJ-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB NC(=S)Nc1ccc(N2CCCC2)cc1 31935638 SLXOVXXFPQKJEL-UHFFFAOYSA-N 221.329 1.942 0 40 BDAB CCOC(=O)c1cnc(C)nc1C(=O)OCC 39205738 IDMZUWLQERSMMJ-UHFFFAOYSA-N 238.243 1.138 0 40 BDAB COC(=O)[C@H]1CC[C@@](C)(C(C)(C)O)OC1(C)C 3845850 OHUHEQCNAGNRAL-RNCFNFMXSA-N 244.331 1.894 0 40 BDAB biogenic CC[C@@H]1NCCc2cc(OC)c(O)cc21 4273391 NVVVVRNMEOHFAM-JTQLQIEISA-N 207.273 1.998 0 40 BDAB biogenic O=C(NC1CCCCC1)c1ccc2nnnn2c1 531554365 MGRHTGUOTOJZFS-UHFFFAOYSA-N 245.286 1.187 0 40 BDAB O=C(O)c1cc(Cl)nc(N2CCOCC2)c1 36960160 SXCMQRJYKRVMRV-UHFFFAOYSA-N 242.662 1.270 0 40 BDAB COc1cc(C(=N)N)cc(Br)c1O 36893259 LXDGEBJKBPBCTH-UHFFFAOYSA-N 245.076 1.447 0 40 BDAB c1coc(CN2CCN[C@@H]3CCC[C@H]32)c1 218839773 MTDIBQMZBJQULT-VXGBXAGGSA-N 206.289 1.606 0 40 BDAB OC[C@H]1[C@H]2C[C@H](c3ccccc32)[C@H]1CO 39934112 NANBPTSGJWATPQ-MPZDIEGVSA-N 204.269 1.488 0 40 BDAB NC(=O)[C@]1(CCCc2ccccn2)CCCCN1 72344192 PJUIQAJXEKWYRW-CQSZACIVSA-N 247.342 1.402 0 40 BDAB COC(=O)[C@@H]1[C@]2(C)CC[C@@]1(C(=O)OC)C2(C)C 218261422 GQWHQAQHOXZOFW-OXHMUOHRSA-N 240.299 1.775 0 40 BDAB CC[C@@H](C)C(=O)N1CCN(C(=O)C2CC2)CC1 32903915 IHEMGSTZPDOXLV-SNVBAGLBSA-N 238.331 1.113 0 40 BDAB Cc1noc(C)c1CN1CCC[C@H](C(=O)O)C1 34925070 HTSNWUAWTYXXEZ-JTQLQIEISA-N 238.287 1.588 0 40 BDAB CNc1cc([C@H]2CCCN(C)C2)nc(C)n1 72350703 OHMLIHDAHRFOAG-JTQLQIEISA-N 220.320 1.636 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1ccc(Cl)nc1 79421611 RTYZUSDLNUKHJN-ZETCQYMHSA-N 227.695 1.041 0 40 BDAB CN1CCC(C(=O)NCc2ccccc2)CC1 72835557 CGCKGRDPDMIMAJ-UHFFFAOYSA-N 232.327 1.645 0 40 BDAB CC(=O)NC(C)(C)CC1=CC(=O)OC(C)(C)C1 72434037 NORGWQFTIXYMKZ-UHFFFAOYSA-N 239.315 1.943 0 40 BDAB CCCC(=O)N1CCC[C@H]1c1cc[nH]n1 72350757 BOWWULBKDOBRHP-JTQLQIEISA-N 207.277 1.873 0 40 BDAB Cc1nccc(C(=O)Nc2cccnc2)n1 48707209 VVTYXMUFKHIXPU-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB Cc1ncc2c(n1)CS[C@H](C(=O)O)C2 225800540 NUGVVKYMAYAYLI-QMMMGPOBSA-N 210.258 1.028 0 40 BDAB COCCCNCc1cnn(CC(C)C)c1 134776986 POUVBLQCAIQXQT-UHFFFAOYSA-N 225.336 1.665 0 40 BDAB O=C(NCc1ccccc1)[C@@H]1CCCCCN1 80993133 OXQFOOZJQDWKBW-ZDUSSCGKSA-N 232.327 1.835 0 40 BDAB Cc1cccc2c([C@@H](O)CCN)c[nH]c12 82380343 FRMBBKDPEDXHGD-NSHDSACASA-N 204.273 1.859 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(C)o1 229210090 NURKQWMARMRHQE-BDAKNGLRSA-N 209.245 1.064 0 40 BDAB O=C(N[C@H]1CCC[C@H]1F)c1ccncn1 334305615 GPZHWTSPYRUGJX-SFYZADRCSA-N 209.224 1.097 0 40 BDAB COc1ccnc(NC(=O)c2cnccn2)c1 89983306 IQPWBJIFMIAGRC-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB CCOc1c(F)cccc1C(=O)N(C)C 96430546 BFFKGZZBXHSQPZ-UHFFFAOYSA-N 211.236 1.926 0 40 BDAB COC(=O)CCCn1nccc1Cl 95094226 LJQBUMWCNKLHRZ-UHFFFAOYSA-N 202.641 1.490 0 40 BDAB Cc1noc(C)c1CNC(=O)NCc1ccco1 98211911 GPMICLYSKVUEPX-UHFFFAOYSA-N 249.270 1.884 0 40 BDAB Cc1ccc(CCC(=O)Nc2cnccn2)o1 97379860 NYTGNBMBLLBQGS-UHFFFAOYSA-N 231.255 1.949 0 40 BDAB O=c1cc(COC2CCCCC2)nc(CO)[nH]1 95094001 ZPQMEQRTWFSRCG-UHFFFAOYSA-N 238.287 1.112 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1C(=O)C2 242648994 RPUFVAFRGVIQJT-NRPADANISA-N 225.288 1.879 0 40 BDAB CC(C)n1nccc1CNc1ccn(CCO)n1 256051569 JRSHOFBUFHRCOO-UHFFFAOYSA-N 249.318 1.265 0 40 BDAB CCn1cc(NCc2c(C)cnn2C)c(C)n1 256050516 FIJWXRVQNIKZPG-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)O 299803628 IWWHBRNXYFGUTQ-SFYZADRCSA-N 247.291 1.125 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)[C@H]1C[C@H]1C)C2 585093691 AYCZRPDQFRNMEF-MXWKQRLJSA-N 239.315 1.049 0 40 BDAB Oc1cnccc1-c1nnnn1CC(F)(F)F 685937911 AMGIUGQTIADGJY-UHFFFAOYSA-N 245.164 1.003 0 40 BDAB COc1ncccc1CNC(=O)C1CCCC1 30307556 IKNPAXRZIZAIJG-UHFFFAOYSA-N 234.299 1.897 0 40 BDAB O=c1cc(Br)c2cc[nH]c2[nH]1 44700218 HLDRAXFKUNZCDU-UHFFFAOYSA-N 213.034 1.619 0 40 BDAB in-vitro CN(C(=O)CCCN)c1ccc(F)cc1 77303936 GLCIEJKZWTXLBW-UHFFFAOYSA-N 210.252 1.527 0 40 BDAB O=C(NC[C@@H]1CCNC1)c1cccc(Cl)c1 87654683 KEUFRBOTWYKTDC-SECBINFHSA-N 238.718 1.679 0 40 BDAB COC(=O)[C@H](N)[C@@H](C)c1c[nH]c2ccccc12 82299019 MODKVBLBJQCEKA-QPUJVOFHSA-N 232.283 1.772 0 40 BDAB Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1N 95917692 JNKBUJAFXQDSGY-NRUUGDAUSA-N 202.301 1.721 0 40 BDAB CC(=O)N(C[C@H]1CCCO1)[C@H]1CCSC1 70252414 JEKWELRMKGFLAD-WDEREUQCSA-N 229.345 1.519 0 40 BDAB C=CCCC(=O)NC(C)(C)C(C)(C)C(=O)O 83643908 RAFGFBGWFNVICF-UHFFFAOYSA-N 227.304 1.958 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CN[C@@]2(C)C1 238183250 ODUCJWIZYUPUQF-KWQFWETISA-N 212.293 1.215 0 40 BDAB O=C(N[C@H]1CC[C@H](O)CC1)c1cscn1 103762216 ZDXZZWKNVZMLGW-OCAPTIKFSA-N 226.301 1.176 0 40 BDAB CN(Cc1ccc(F)cc1)[C@H]1CC[C@@H]1O 585298583 XPWICXLIUOKRRW-RYUDHWBXSA-N 209.264 1.781 0 40 BDAB CC(=O)O[C@H]1C[C@]23CCC(=O)[C@]2(CC3)C1 5189716 MBJGYHLAVUJWFC-WCQGTBRESA-N 208.257 1.841 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@@H](C)c1ccccc1 12920370 GHCYZHDEIPZCAN-VHSXEESVSA-N 234.299 1.388 0 40 BDAB O=C(O)[C@@H]1CCCN([C@@H]2CCSC2)C1 16941869 UMHBBQYDQQXQMQ-RKDXNWHRSA-N 215.318 1.289 0 40 BDAB C[C@@H](Cc1ccccn1)NC(=O)Cn1ccnc1 19457066 UDTZTZYPOINYKC-NSHDSACASA-N 244.298 1.026 0 40 BDAB CC(C)C[C@@H]1CCC[C@@]12NC(=O)NC2=O 4769446 KVBWBUMNECFZSJ-GZMMTYOYSA-N 210.277 1.411 0 40 BDAB C[C@H](N)CN(Cc1ccccc1)C[C@@H](C)O 34620316 RSXGAEPLEHQTKS-NWDGAFQWSA-N 222.332 1.217 0 40 BDAB COCCOc1cc(Cl)ccc1CN 62787131 RXUKPSRGESANRB-UHFFFAOYSA-N 215.680 1.824 0 40 BDAB Cc1nnc(S[C@H]2CCNC2)s1 51784138 NESNCQCXICRNSV-LURJTMIESA-N 201.320 1.301 0 40 BDAB Cc1ncc(CNCc2cc[nH]n2)s1 40997659 ANFYSFWRGZQLLX-UHFFFAOYSA-N 208.290 1.464 0 40 BDAB CN(Cc1ccco1)C(=O)[C@H]1CCCO1 41296097 BHKMXTPTOCWQPG-SNVBAGLBSA-N 209.245 1.417 0 40 BDAB C[C@]1(CO)CCN(CCO[C@H]2CCCCO2)C1 252550406 SOCSEMDYGKVARP-STQMWFEESA-N 243.347 1.234 0 40 BDAB Cc1ccc(C(=O)O)cc1N1C(=O)C=CC1=O 135983 NSFHSBDEVFVSKX-UHFFFAOYSA-N 231.207 1.123 0 40 BDAB NCCc1c[nH]c2cc3c(cc12)OCCO3 5749236 KFSCFMCNWBQCDE-UHFFFAOYSA-N 218.256 1.440 0 40 BDAB Cc1cc(C(=O)N(C)[C@H]2CCC[C@@H]2F)no1 585297034 SGNOECSVXVCHKZ-WPRPVWTQSA-N 226.251 1.946 0 40 BDAB O=C(O)c1cccc(CN2CCCC2)n1 40457251 JEYJYLLJZBHVJX-UHFFFAOYSA-N 206.245 1.376 0 40 BDAB COCCCNC(=O)c1cc(C2CC2)[nH]n1 40497438 SVJUCPJZLZBLFL-UHFFFAOYSA-N 223.276 1.053 0 40 BDAB O=C(O)CNC(=O)c1ccccc1OC(F)F 119255 IXIDDWPLZUIVEX-UHFFFAOYSA-N 245.181 1.102 0 40 BDAB CNC(=O)Cc1c(F)cccc1Cl 367301 RDLOWABVDFLTNC-UHFFFAOYSA-N 201.628 1.768 0 40 BDAB Cc1cccc(N2O[C@H](C)C(=O)NC2=O)c1 342360 KRFXKUXOTGFSHG-MRVPVSSYSA-N 220.228 1.371 0 40 BDAB CCOC(=O)C[C@@H]1NC(=O)c2ccccc21 323279 BQORKXRZPYGOQE-JTQLQIEISA-N 219.240 1.424 0 40 BDAB Cc1nc2ccccc2c2c1C(=O)N(C)C2=O 93383 ZFGLUIRRXJEQSV-UHFFFAOYSA-N 226.235 1.769 0 40 BDAB COCC(=O)c1c(OC)cc(OC)cc1OC 337369 ALXUXKPPEJTANY-UHFFFAOYSA-N 240.255 1.542 0 40 BDAB CSc1cccc(NS(C)(=O)=O)c1 363445 GOKKCWTXYJFGPG-UHFFFAOYSA-N 217.315 1.780 0 40 BDAB OC1CCN(Cc2nc(-c3ccco3)no2)CC1 29974694 PWCHGMUZTZSWKC-UHFFFAOYSA-N 249.270 1.286 0 40 BDAB CC[C@H](Cc1ccco1)C(=O)NC(N)=O 1681041 JADZLJIXNYTJQH-SSDOTTSWSA-N 210.233 1.043 0 40 BDAB Cc1cnc2cc(C)c3c(nc(N)n3C)c2n1 2562337 LAZSIJHHPMHKQI-UHFFFAOYSA-N 227.271 1.716 0 40 BDAB endogenous,in-man Cn1nnc2sc3c(c2c1=O)CCCC3 531359 JRNMITOICVFZHK-UHFFFAOYSA-N 221.285 1.269 0 40 BDAB CCC[C@H](C)[C@H]1S[C@@H](CC)C(=O)NC1=O 4897562 CYXCIDXCMKRIHJ-XHNCKOQMSA-N 229.345 1.959 0 40 BDAB Cc1cccnc1NC(=O)CSc1nnc[nH]1 6969419 MDWIXPCIQPESJK-UHFFFAOYSA-N 249.299 1.239 0 40 BDAB Cc1cc(-n2cc(CO)nn2)ccc1F 61122595 RWLVWJMNRRWYSX-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB in-vitro Nc1nc(N)c2ncc(C(F)(F)F)cc2n1 1385474 KDYUBXYDORSZTK-UHFFFAOYSA-N 229.165 1.208 0 40 BDAB Cc1cc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)no1 61721967 PNYZQYRRJNZCSF-HTQZYQBOSA-N 238.243 1.278 0 40 BDAB O=C(O)[C@@H]1[C@H]2C[C@@H]2CN1C(=O)c1cccs1 108454248 CVMANSFIKWZMOH-FJXKBIBVSA-N 237.280 1.293 0 40 BDAB COc1ccc(Cc2cc(N)[nH]n2)cc1 34929336 SAHFYMLGODUIIH-UHFFFAOYSA-N 203.245 1.591 0 40 BDAB COc1ccc(N[C@@H](C)c2nc(C)no2)cn1 26986204 VWILGMIMQIVUNO-ZETCQYMHSA-N 234.259 1.955 0 40 BDAB Nc1nc(SCc2ccccn2)n[nH]1 18198545 MZOPNEJERYRIIB-UHFFFAOYSA-N 207.262 1.074 0 40 BDAB Oc1cccc(CCN2CCOCC2)c1 62184061 KZCOZRSHUZCTSJ-UHFFFAOYSA-N 207.273 1.267 0 40 BDAB NNc1cc(CN2CCCCC2)ccn1 52723740 LMEIKLTZCFGPCU-UHFFFAOYSA-N 206.293 1.353 0 40 BDAB CCN(C(=O)c1ccc(Cl)nn1)C1CC1 37995426 FLRJKONNBOZCHH-UHFFFAOYSA-N 225.679 1.755 0 40 BDAB Fc1cccc(CCNCc2cc[nH]n2)c1 36900368 IZQQIVXEZIFOHM-UHFFFAOYSA-N 219.263 1.881 0 40 BDAB CCn1nccc1CNc1cn(C)nc1C 20351008 SLQMDOHTQHYVBB-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB C[C@H](Cc1cccs1)NC(=O)c1cnccn1 38565725 BJTUCTMLSVITET-SECBINFHSA-N 247.323 1.899 0 40 BDAB COC(=O)CSc1nc2ncccc2[nH]1 13143430 GQWJLPNKEQLIIM-UHFFFAOYSA-N 223.257 1.223 0 40 BDAB Nc1nc2ccc(CN3CCOCC3)cc2s1 19821657 NBRSJRZIOVIFIX-UHFFFAOYSA-N 249.339 1.711 0 40 BDAB Cn1cnc2c(Cl)nc(Cl)c(N)c21 39109863 FSUVFALYBDURBY-UHFFFAOYSA-N 217.059 1.857 0 40 BDAB C[C@@H](C(=O)Nc1ccccc1)N1CCC[C@H](O)C1 39486821 AKXYYNFUQNOOGH-AAEUAGOBSA-N 248.326 1.470 0 40 BDAB Cc1ccc(CNC(=O)[C@H]2CCCO2)cc1 5541182 DUCWMWVNXMAJQI-GFCCVEGCSA-N 219.284 1.790 0 40 BDAB CNC[C@@H](OC)c1cc(F)ccc1F 62711473 JPYUNQWXNKIEMC-SNVBAGLBSA-N 201.216 1.872 0 40 BDAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCNC1 19410554 LLIJVFXHWWTBCP-CYBMUJFWSA-N 232.327 1.645 0 40 BDAB CN(C)CCCN1CC[C@H](O)[C@@H]2CCCC[C@@H]21 15021785 JHEIOFIBTVJIHC-RDBSUJKOSA-N 240.391 1.564 0 40 BDAB C[C@H]1NC(=S)N(Cc2ccc(F)cc2)C1=O 15569542 NNQKQFUXANTBBW-SSDOTTSWSA-N 238.287 1.431 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)ccc1N 21968914 NBAWHUXSLRIABE-PHIMTYICSA-N 248.326 1.827 0 40 BDAB O=S1(=O)CCN2C(=N1)SC1=C2CCCC1 7717092 YPDPMGJQCGAUFT-UHFFFAOYSA-N 244.341 1.520 0 40 BDAB CCC(CC)C(=O)N1CCO[C@H](CC(=O)O)C1 91292834 QFHZRJDQFWNSCZ-SNVBAGLBSA-N 243.303 1.125 0 40 BDAB Cc1cc(NC[C@H]2CCCO2)cc(=O)n1C 16808090 JRNFGQXKETVVGB-LLVKDONJSA-N 222.288 1.285 0 40 BDAB CC(C)(C)NC(=O)[C@@H]1CC(=O)OC12CCCC2 16844399 BUEQXYJOCGDHGA-VIFPVBQESA-N 239.315 1.777 0 40 BDAB CCc1noc(CN2CCO[C@@H](CC)C2)n1 69452779 HOFNHOBMRKCSND-VIFPVBQESA-N 225.292 1.243 0 40 BDAB COC(=O)c1c(C=O)c2ccccc2n1C 8417244 MAWKFBYSXNWFSD-UHFFFAOYSA-N 217.224 1.777 0 40 BDAB biogenic,in-vitro COC(=O)[C@H](N)CCc1ccc(OC)cc1 83827333 UBKLSQJKOLOXHM-LLVKDONJSA-N 223.272 1.128 0 40 BDAB CCO[C@@H]1C[C@@H](N(C)C[C@H](O)COC)C1(C)C 84800705 OSTWVPVNCLPQQW-QJPTWQEYSA-N 245.363 1.129 0 40 BDAB Nc1cc(C(=O)O)[nH]c1-c1ccccn1 74208941 NDDIXOCBAUDTPC-UHFFFAOYSA-N 203.201 1.357 0 40 BDAB CC(C)[C@@H](CO)NCCOc1ccccc1 86124215 VMWGDNVUMNDEDR-CYBMUJFWSA-N 223.316 1.672 0 40 BDAB COC(=O)[C@@H](N)c1c(F)cccc1F 37459763 GXMZVLXPZSATTL-QMMMGPOBSA-N 201.172 1.138 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H]3CNC[C@H]32)cc1 36236607 BTRIWUIHECAATG-QWHCGFSZSA-N 230.311 1.429 0 40 BDAB O=NN1CCCc2cc3c(cc21)N(NO)CCC3 3845538 BDESRIHOKFWIJW-UHFFFAOYSA-N 248.286 1.767 0 40 BDAB biogenic O=C1CN(CC2(F)CC2)[C@H]2CCCC[C@H]2N1 527511064 SLCPQNCGDPUQSR-ZJUUUORDSA-N 226.295 1.232 0 40 BDAB COC(=O)c1csc2cc(C(=O)O)[nH]c12 1536221936 OAVORDWYXBCFBN-UHFFFAOYSA-N 225.225 1.714 0 40 BDAB CN(C)C(=S)Nc1ccc(C(=O)O)cc1 73667275 ZYOZZZSSCMVHMK-UHFFFAOYSA-N 224.285 1.643 0 40 BDAB C[C@@H](C(=O)N(C)C1CCCC1)n1cccn1 32769181 ARMGZKUMLQFNIU-JTQLQIEISA-N 221.304 1.845 0 40 BDAB CN1[C@H]2CC[C@H]1CC(Oc1ncccc1N)C2 217515131 AQADHDGSLYXBTA-UWVGGRQHSA-N 233.315 1.668 0 40 BDAB O=C(c1cc(C2CC2)n[nH]1)N1CCCC1 32779808 KWICHRAFYSGNLF-UHFFFAOYSA-N 205.261 1.523 0 40 BDAB Cn1cccc1[C@H](O)CNC(=O)c1ccco1 75155010 YCQHIWFNYXNYNN-SNVBAGLBSA-N 234.255 1.082 0 40 BDAB O[C@H]1CCN(Cc2coc(-c3ccccc3)n2)C1 61708434 RNSIRLDNKPDHKY-ZDUSSCGKSA-N 244.294 1.908 0 40 BDAB Brc1cnc(-n2cccn2)cn1 44116741 LPBOMEVIVDARLJ-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB CCCc1cc(N)n(-c2nc(C)cc(O)n2)n1 85398307 XBAATJMUMBHURH-UHFFFAOYSA-N 233.275 1.211 0 40 BDAB O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C1CC1 85558831 RNRDLJNEJLRXDS-LBPRGKRZSA-N 247.294 1.181 0 40 BDAB Cc1cc(C=O)ccc1N1CCOCC1=O 228944987 RNBOMMYQQVATTE-UHFFFAOYSA-N 219.240 1.171 0 40 BDAB CCCCC[C@@H](C)NC(=O)[C@H]1CCCN1 35206777 IEQGWUGUMTYASL-GHMZBOCLSA-N 212.337 1.823 0 40 BDAB CC(C)c1nc([C@@H]2CN(C(C)C)CCO2)no1 95958170 SAERDFWNUZRSGU-JTQLQIEISA-N 239.319 1.975 0 40 BDAB CC[C@H]([C@H](O)c1cccc(C)c1)S(C)(=O)=O 96519509 FVVQGVWLFDRNJA-VXGBXAGGSA-N 242.340 1.852 0 40 BDAB COCc1ccc(N2CC[C@H](O)C2)cc1 96528291 VRPWBQDFNJLMGN-LBPRGKRZSA-N 207.273 1.404 0 40 BDAB CCOc1nccc(C(=O)O)c1Cl 233787304 AJELRLZHXZDBDL-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB Cc1noc(C)c1CCN1CCCC[C@H]1CN 96523593 YGNXHYFQHCYZKL-LBPRGKRZSA-N 237.347 1.647 0 40 BDAB CCn1cc(CN(C)CCCCCN)c(C)n1 96523841 BWDLFIQUAIXNFS-UHFFFAOYSA-N 238.379 1.772 0 40 BDAB Cc1ccc2c(c1)[C@@H](NCCOCCO)[C@@H](C)C2 97233854 VSJIXJMPRNSRRS-WFASDCNBSA-N 249.354 1.827 0 40 BDAB Cc1cc(-c2ccc(C[C@H]3CCNC3)cn2)[nH]n1 257308250 TWAWJJSTZOFCLN-GFCCVEGCSA-N 242.326 1.932 0 40 BDAB Cc1nn(C)cc1NCc1c(C)nn(C)c1F 256053779 SVCPQWLYMKBHAT-UHFFFAOYSA-N 237.282 1.522 0 40 BDAB O=C(O)c1cc(-c2cc3n(n2)CCCC3)[nH]n1 685937842 WEVMCTMVAGGCAX-UHFFFAOYSA-N 232.243 1.308 0 40 BDAB CCOc1ccccc1C(=O)N1CCN[C@@H](C)C1 67799739 MAXOMCYWUDOXGE-NSHDSACASA-N 248.326 1.519 0 40 BDAB CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H]1CN 953075667 QSCJGAKXHJPPJQ-ZETCQYMHSA-N 236.262 1.590 0 40 BDAB CC(=O)N[C@@H](Cc1ccccc1)CN(C)C(C)=O 75140397 XOOIDNSLMPIBLS-AWEZNQCLSA-N 248.326 1.212 0 40 BDAB CNC(=O)c1ccc(NCc2ccco2)c(N)c1 212146365 MQBGIVOXCTWAFE-UHFFFAOYSA-N 245.282 1.834 0 40 BDAB C1CCN(Cc2nc(C3CC3)no2)CC1 58132176 NXOKGVFKQNUTBZ-UHFFFAOYSA-N 207.277 1.933 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@H]1NC[C@@H]1CN(C)CCO1 192391484 OFMIVYPOMNICHY-UPJWGTAASA-N 240.391 1.731 0 40 BDAB N[C@@]12C[C@@H]1CN(C(=O)NC1CCCCC1)C2 96054896 LDRYVWPNCNQXTA-BXKDBHETSA-N 223.320 1.062 0 40 BDAB O=C(O)c1nc(Cc2ccccc2)c[nH]1 114901976 IYVQVGPNDPCPNP-UHFFFAOYSA-N 202.213 1.699 0 40 BDAB CNCCCc1ccc(OC)c(OC)c1 4218668 LXFGWCHPPYFMGW-UHFFFAOYSA-N 209.289 1.856 0 40 BDAB in-vitro CCOC(=O)C(=O)n1cnc2ccccc21 5952711 HQUUTGOOVAQCGE-UHFFFAOYSA-N 218.212 1.240 0 40 BDAB CN1CCC(c2nn(C)c3ncccc23)CC1 205701105 FKUJIRUWGVJACT-UHFFFAOYSA-N 230.315 1.778 0 40 BDAB [O-][n+]1c(-c2cccnc2)[nH]c2ncccc21 159542 SOOCBIVUMLNSQH-UHFFFAOYSA-N 212.212 1.258 0 40 BDAB O=C(O)CCS(=O)(=O)/C=C/c1ccccc1 101436 IZGAQCWABIDBNP-SOFGYWHQSA-N 240.280 1.547 0 40 BDAB COC(=O)c1cccc(-c2cncnc2)c1 6792964 CACBVCUXWFPXCE-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB in-vitro CN(C)c1cc(CN[C@H]2CCCC[C@H]2O)ccn1 828627090 SPRCVGDRABNUQT-QWHCGFSZSA-N 249.358 1.541 0 40 BDAB CC(C)(C)C(=O)CSc1nc(N)cc(N)n1 4894195 FBXDIFZAWNGPQB-UHFFFAOYSA-N 240.332 1.348 0 40 BDAB CCOC(=O)[C@@H](C)N1C[C@@H](C)O[C@H](C)C1 34926217 VRPVHBYXXVIEBV-OPRDCNLKSA-N 215.293 1.047 0 40 BDAB CC(C)N1CCC(Cn2ccnn2)CC1 95435416 CQOFAYPYRBMQHQ-UHFFFAOYSA-N 208.309 1.399 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](CCSC)C(=O)O 2419311 MNNVREBBUWVNQK-YUMQZZPRSA-N 248.348 1.290 0 40 BDAB Cc1ccc(CNC(=O)c2ccc(=O)[nH]c2)s1 40541728 VOGHVXRBWKDGDA-UHFFFAOYSA-N 248.307 1.675 0 40 BDAB O=C(Nc1cccnc1)N1CCSCC1 40554873 FQYFHFSVXSDDKG-UHFFFAOYSA-N 223.301 1.662 0 40 BDAB CC(C)CC(=O)N1CCN(c2cnccn2)CC1 32901804 DJMKSXYMTDATCM-UHFFFAOYSA-N 248.330 1.171 0 40 BDAB c1ccc(CCNc2ccncn2)nc1 260909 PNBHHIDFFFAMNJ-UHFFFAOYSA-N 200.245 1.526 0 40 BDAB O=C1Nc2ccccc2S[C@@]1(O)C(F)(F)F 2479687 KHRNGIQQQUTMTJ-MRVPVSSYSA-N 249.213 1.982 0 40 BDAB O=C1C=CC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34 4074060 AAGFPTSOPGCENQ-UKTARXLSSA-N 246.354 1.648 0 40 BDAB biogenic Cc1nc(C)n([C@H](C)CNC(=O)c2ccco2)n1 4988319 JKBZECBTDDHFNG-MRVPVSSYSA-N 248.286 1.479 0 40 BDAB C[C@@H](C(=O)O)c1ncnn1-c1ccccc1 6480651 JZHIVHWEMBQKLL-MRVPVSSYSA-N 217.228 1.455 0 40 BDAB O=C(Nc1nnc(S)s1)c1cccnc1 6863424 APFKEGLTDXYNMP-UHFFFAOYSA-N 238.297 1.474 0 40 BDAB C[C@H]1CNCCN1CCOc1ccccc1 54371927 ISQWTMVXBMKLQW-LBPRGKRZSA-N 220.316 1.359 0 40 BDAB CC(C)(CO)c1nc2ccc(C(=O)O)cc2[nH]1 54701377 DFMFDVVELHYTFS-UHFFFAOYSA-N 234.255 1.531 0 40 BDAB O=C1C[C@@H](Nc2ccccc2)C(=O)N1C1CC1 12545350 QEWISQAXUBUIFY-LLVKDONJSA-N 230.267 1.388 0 40 BDAB O=C(O)CNCc1cc(Cl)c2c(c1)OCO2 34962502 KKBWDWSYINYUMQ-UHFFFAOYSA-N 243.646 1.243 0 40 BDAB O=C(O)C1[C@H]2CC[C@H]1[C@H]1CC[C@@H]2C1C(=O)O 104952468 OPIRQTIRXFXKOA-CLEOHUHOSA-N 224.256 1.454 0 40 BDAB O=C(O)[C@@H]1CCN(CCOc2ccccc2)C1 62133352 LWLRVHQTWBVDBE-LLVKDONJSA-N 235.283 1.472 0 40 BDAB COC(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 44896427 SGWUBXSNBHEEHD-UHFFFAOYSA-N 245.278 1.772 0 40 BDAB Oc1c2c(nn1-c1ccccc1)CNCC2 110751859 OLIRYRRWAHSDOH-UHFFFAOYSA-N 215.256 1.224 0 40 BDAB Cn1ccc(NC(=O)c2cc(Cl)ccn2)n1 12858773 FDBITAKTRXEFSR-UHFFFAOYSA-N 236.662 1.721 0 40 BDAB Cn1nc(N)cc1C(=O)C1CCCCCC1 408715764 DJWDCVBEQQJIJK-UHFFFAOYSA-N 221.304 2.155 0 40 BDAB CCn1cc(Br)c(COC)n1 408715653 ZBDFBYMPSZUDTH-UHFFFAOYSA-N 219.082 1.812 0 40 BDAB COCn1nc(C)c(Br)c1C 62701670 FXMSLQOICASEAD-UHFFFAOYSA-N 219.082 1.866 0 40 BDAB in-vitro C[C@@H](N)CCCNC(=O)OC(C)(C)C 39091354 ZKHKPODEOGTTJH-MRVPVSSYSA-N 202.298 1.639 0 40 BDAB in-vitro COC[C@@H](C)NC(=O)Cc1ccc(C)c(C)c1 13678536 MRMPKFLVMYXVOB-GFCCVEGCSA-N 235.327 1.997 0 40 BDAB CC(C)(C)OC(=O)N1CCc2c(n[nH]c2N)C1 82329499 YAHKFZGMKQRTKA-UHFFFAOYSA-N 238.291 1.285 0 40 BDAB CC(C)(C)OCCOn1nnc2ccccc21 65233520 UZIAEVSGGBTEGS-UHFFFAOYSA-N 235.287 1.675 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12 65375114 DDJUMUBZCBAHNZ-ULKQDVFKSA-N 244.298 1.450 0 40 BDAB CCS(=O)(=O)Nc1ccc2c(c1)OCCO2 5392656 SLAFUJYYXDUFTN-UHFFFAOYSA-N 243.284 1.219 0 40 BDAB CCCCC(=O)N1CCC[C@@H]1CC(=O)O 42295026 CQYBEDYWUAEYIB-SECBINFHSA-N 213.277 1.642 0 40 BDAB NC(=O)CCSc1nc2ccccc2o1 7136832 MRSHRUSKIAQLFU-UHFFFAOYSA-N 222.269 1.795 0 40 BDAB CC(C)[C@H]1NC(=O)c2ccccc2NC1=O 9420019 UDZUQLATAJECJW-SNVBAGLBSA-N 218.256 1.393 0 40 BDAB biogenic CC[C@H]1c2ccsc2CCN1CC(N)=O 9722102 ZOZZANSXXKOURQ-VIFPVBQESA-N 224.329 1.543 0 40 BDAB CCCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O 409244481 DFYZRLVRUYCNQR-JXMROGBWSA-N 234.255 1.891 0 40 BDAB C[C@H](CSC(C)(C)C)N[C@@H]1CCCNC1=O 97016689 GCPNTOCWYVBWCI-NXEZZACHSA-N 244.404 1.775 0 40 BDAB C[C@@H](CSC(C)(C)C)N[C@@H]1CCCNC1=O 97016687 GCPNTOCWYVBWCI-VHSXEESVSA-N 244.404 1.775 0 40 BDAB CCCCC[C@H](NC(=O)C1CC1)C(=O)O 97036371 VKFHLFRXGNJQBC-VIFPVBQESA-N 213.277 1.546 0 40 BDAB Cc1ccnc(NCCc2cncn2C)n1 97109576 RPBPLYGRRZNXAM-UHFFFAOYSA-N 217.276 1.173 0 40 BDAB CC(C)n1nnnc1CS[C@@H]1CCO[C@@H]1C 95974133 BXZPSWYFQIDEMY-RKDXNWHRSA-N 242.348 1.665 0 40 BDAB CCc1n[nH]c([S@@](=O)Cc2ccccc2C)n1 86331148 BKASLKWEZAFLQT-QGZVFWFLSA-N 249.339 1.983 0 40 BDAB Cc1ccc(C(=O)NCc2ccsc2)c(=O)[nH]1 75119918 LWSJITPJXNAXPP-UHFFFAOYSA-N 248.307 1.675 0 40 BDAB Cc1nc2nc(-c3ccccc3)cc(NN)n2n1 27586094 NGNNLOTVLZYPDM-UHFFFAOYSA-N 240.270 1.385 0 40 BDAB CC(C)(C)OC(=O)C[C@H](N)c1ccncc1 34563952 VECWZGKIELOINM-JTQLQIEISA-N 222.288 1.813 0 40 BDAB CC(=O)CCCNC(=O)OC(C)(C)C 39091340 TVPVDPOAWGNEJW-UHFFFAOYSA-N 201.266 1.880 0 40 BDAB in-vitro CNC(=O)C[C@@H](c1ccccc1)[C@@H](C)N 72208284 FPKGPEIWGVFPBT-MWLCHTKSSA-N 206.289 1.254 0 40 BDAB C=Cc1cnc(N2CCN(C=O)CC2)cc1C 72223691 UPIZDALZEJOLOW-UHFFFAOYSA-N 231.299 1.311 0 40 BDAB CNC1CCN(c2ncc(C)c(Cl)n2)CC1 72203382 LHFXMBHFGWSGHN-UHFFFAOYSA-N 240.738 1.627 0 40 BDAB O=C(CO)c1ccc(Br)cc1F 132368337 SARPHBFQOGMDOC-UHFFFAOYSA-N 233.036 1.763 0 40 BDAB O=C(O)CN(Cc1ccc(Cl)nn1)C1CC1 79436010 QYJHDOHXBNQICN-UHFFFAOYSA-N 241.678 1.179 0 40 BDAB Brc1ccc([C@@H]2CO2)nc1 130118818 QYOYKFCCKGWXGH-ZETCQYMHSA-N 200.035 1.915 0 40 BDAB O=C1CCN(Cc2ccccc2)[C@@H](C(=O)O)C1 40539449 JPUSSZQOCIQYRX-GFCCVEGCSA-N 233.267 1.305 0 40 BDAB OC[C@@H](c1ccccc1)N1CCOCC1 49069861 DWRQJSYKHGJWPN-LBPRGKRZSA-N 207.273 1.052 0 40 BDAB Cc1ccc(-c2cnn(CCN)c2)cc1 49812300 DMKRBKOSPCVCMB-UHFFFAOYSA-N 201.273 1.817 0 40 BDAB CCOC(=O)Cc1c[nH]c2ccncc12 45328786 FUNQUXCTEHZQME-UHFFFAOYSA-N 204.229 1.669 0 40 BDAB O=C(O)C[C@@H]1CCN(Cc2ccccn2)C1 42784374 OTAYBGXXWCJNOO-JTQLQIEISA-N 220.272 1.378 0 40 BDAB Cn1nc(-c2cccs2)cc1C(N)=O 42384143 ZGEQNICUPRDSGG-UHFFFAOYSA-N 207.258 1.248 0 40 BDAB CSCC[C@H](N)C(=O)N1CCC[C@H](C)C1 40457856 SBQDBDHESJQRNU-UWVGGRQHSA-N 230.377 1.325 0 40 BDAB O[C@H]1C[C@H](C(F)(F)F)Cc2ncncc21 85399231 NUQFAOLYAZFSFQ-XRGYYRRGSA-N 218.178 1.635 0 40 BDAB COc1c(CNCCCO)ccc(C)c1C 95094887 DZLCRHUKORJPJT-UHFFFAOYSA-N 223.316 1.784 0 40 BDAB COC(=S)Nc1ccc(C(=O)O)cc1 148757733 VCZAEAINMNIWKJ-UHFFFAOYSA-N 211.242 1.728 0 40 BDAB c1n[nH]c(SC2CCC3(CC2)OCCO3)n1 97098579 GLZGEEMNKLREBP-UHFFFAOYSA-N 241.316 1.583 0 40 BDAB O=C(O)c1cc2nc(C(F)(F)F)ccn2n1 149570733 HASCRHZRBRNNBP-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB Cn1cc(COCc2cccc(N)c2)cn1 96525824 DDLWBNZQYKIQEO-UHFFFAOYSA-N 217.272 1.719 0 40 BDAB CC[C@H]([C@H](O)c1ccc(C)cc1)S(C)(=O)=O 96519485 VWZGYQMTNJDGNU-VXGBXAGGSA-N 242.340 1.852 0 40 BDAB O=C(Nc1ccccc1)N1C[C@@H]2CCCN[C@@H]2C1 96054168 PXGRYXZNXFEJQV-WCQYABFASA-N 245.326 1.902 0 40 BDAB Cc1cccc(C2(C(=O)NCC(=O)O)CC2)c1 262659243 TYJKOKOCUJYPBW-UHFFFAOYSA-N 233.267 1.227 0 40 BDAB Cc1nc(NC(=O)CC(F)(F)F)nn1C 293656715 IUULVCYABCCFHQ-UHFFFAOYSA-N 222.170 1.014 0 40 BDAB NC(=O)C1CC(N[C@H]2CCCC3(CC3)C2)C1 723561553 GBZHTXLKHWCJQV-YVNMAJEFSA-N 222.332 1.563 0 40 BDAB O=C1C=C[C@H]2C=C(Br)C=C[C@@H]2N1 584578725 DPPCZHJRHBMMSQ-XPUUQOCRSA-N 226.073 1.506 0 40 BDAB C[C@H](Cn1cncn1)NCc1ccsc1 67504934 HNACINIJAQFOKK-SECBINFHSA-N 222.317 1.518 0 40 BDAB Cc1ccccc1NC(=O)N[C@H]1CNC(=O)C1 70640736 VPCXRISNZALMQS-SECBINFHSA-N 233.271 1.005 0 40 BDAB OCCc1ccc2c(c1)OC(F)(F)O2 44380596 POAQIUVPNLFVQX-UHFFFAOYSA-N 202.156 1.543 0 40 BDAB in-vitro CCCCNC(=O)c1cccc(C(=O)N(C)C)c1 75460603 GEAKAHXZAAGEGQ-UHFFFAOYSA-N 248.326 1.918 0 40 BDAB COc1cc([C@H](CN)OC)c(OC)cc1C 37627745 VTEIFHQUZWABDE-LBPRGKRZSA-N 225.288 1.658 0 40 BDAB in-vitro CC(=O)NCCN[C@@H](C)Cc1ccc(F)cc1 97102825 LWBROHYMJVZSTP-JTQLQIEISA-N 238.306 1.482 0 40 BDAB c1nc(N2CCCNCC2)c2ccsc2n1 4254207 BYVSVRKWGWNXLL-UHFFFAOYSA-N 234.328 1.491 0 40 BDAB Cc1nn(C)cc1CNC(=O)C1CCCCC1 12009335 FONKSTDMXJDFQP-UHFFFAOYSA-N 235.331 1.925 0 40 BDAB NCc1cccnc1OC[C@@H]1CCCO1 19266176 IPVJWRKFBHNOGJ-JTQLQIEISA-N 208.261 1.098 0 40 BDAB CN(C)c1cccc(C2CCNCC2)n1 19686783 XLMPQQKHANTLRJ-UHFFFAOYSA-N 205.305 1.615 0 40 BDAB O=C1C=CC(=O)N1CCc1ccccc1F 19972240 WBFDEBZQIDMVBP-UHFFFAOYSA-N 219.215 1.293 0 40 BDAB CCn1cc(OCC(=O)c2cccn2C)cn1 193556167 UROFYKXTWYCAOG-UHFFFAOYSA-N 233.271 1.503 0 40 BDAB Cc1nc2sccn2c(=O)c1Cl 1004441 UIMBLJXFGFQSAN-UHFFFAOYSA-N 200.650 1.718 0 40 BDAB O=C(c1ccccc1)N1C[C@@H]2CCCCN[C@@H]2C1 205706689 XXMXHYQMOTZSND-UONOGXRCSA-N 244.338 1.901 0 40 BDAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CO 36378461 FMATXKUIGQODAH-HBNTYKKESA-N 214.305 1.983 0 40 BDAB CC[C@]1(NC(C)=O)C[C@@H]2C[C@@H](NC(C)=O)[C@H]1C2 5719069 OBTSGLGNCFDFPY-LOWDOPEQSA-N 238.331 1.206 0 40 BDAB CN(C)[P@@]1(=O)NC[C@@H](C(C)(C)C)CO1 1571346 BDXSHKOCAMFVIF-XLKFXECMSA-N 220.253 1.938 0 40 BDAB CN(Cc1ccnn1C)c1nccn2nccc12 575607390 NOPZCMUFIWHRNK-UHFFFAOYSA-N 242.286 1.099 0 40 BDAB CCCn1ccn(-c2ccccc2F)c(=O)c1=O 2087045630 CYHZLWUWIFHOKM-UHFFFAOYSA-N 248.257 1.548 0 40 BDAB CCOC(=O)c1ccc(C(=O)C(=O)OC)cc1 575361633 AICFUDIWGZNKQK-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB CN(C)C1CCC(Oc2ncccn2)CC1 585653996 NZSIPWRPLGDLNM-UHFFFAOYSA-N 221.304 1.728 0 40 BDAB CC1=C(C)CC2(C(=O)NC(=O)NC2=O)[C@H](C)C1 5014694 DXHXNVHIVCXSOO-MRVPVSSYSA-N 236.271 1.105 0 40 BDAB COc1ccc(-n2nc(N)cc2C)cc1 59917934 LRRKUEBIDLOQBX-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB in-vitro CC(C)Nc1ccc2nnc(C(F)(F)F)n2n1 20714459 LCZBJNURPUXDBI-UHFFFAOYSA-N 245.208 1.963 0 40 BDAB COCC(=O)Nc1nnc(CC(C)(C)C)s1 380352 UFGIEMUHZARIEO-UHFFFAOYSA-N 243.332 1.712 0 40 BDAB CN(Cc1ccccc1F)C(=O)[C@@H]1CCCN1 32903869 KRVRDTXHQFGXDX-LBPRGKRZSA-N 236.290 1.536 0 40 BDAB COc1cc(N)ccc1NC(=O)c1ccncc1 410329 PYPKNGWROPDFIM-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB O=C(O)[C@H]1CC(=O)N(CCc2cccs2)C1 113134 HMKNZMMFHYMMGE-QMMMGPOBSA-N 239.296 1.224 0 40 BDAB CN(Nc1cc[nH]c(=O)n1)c1ccccc1 1591250 IFUTYRDCYGGIHA-UHFFFAOYSA-N 216.244 1.233 0 40 BDAB C1CCN2[C@@H](C1)[C@H]1CCCN[C@H]1N1CCCC[C@H]21 103109449 BJPDKJGEOOTNHF-BARDWOONSA-N 249.402 1.992 0 40 BDAB CN(C)C(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100260089 AOETWRLEPSRHLG-RYUDHWBXSA-N 225.288 1.197 0 40 BDAB Cc1c(C(=O)CC(=O)C(F)(F)F)cnn1C 100497228 MMOYOWMITIFWRI-UHFFFAOYSA-N 234.177 1.433 0 40 BDAB O=C(CO)c1ccccc1Br 50161298 XQQOSELNMBYWBO-UHFFFAOYSA-N 215.046 1.624 0 40 BDAB COc1ccnc(C(=O)N2C[C@H]3CC[C@H]2C3)c1 102365043 BKSFHEXDABWEJB-UWVGGRQHSA-N 232.283 1.715 0 40 BDAB O=C1C[C@@H](Sc2ccccc2)[C@@H]2CO[C@@H]1O2 101006897 DHCDASQHIRYVRW-QJPTWQEYSA-N 236.292 1.862 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NC[C@@H](C1CC1)N(C)C 55718923 UXERNLWKJFOGRW-IEBDPFPHSA-N 210.321 1.099 0 40 BDAB CC[C@@H](C)NC(=O)c1cc(C(F)(F)F)nn1C 28230231 SOYKVIKUDYPFOD-ZCFIWIBFSA-N 249.236 1.967 0 40 BDAB Cn1cc(Cl)c(C(=O)Nc2ccon2)n1 28305722 YHPMMKAGZXVBAI-UHFFFAOYSA-N 226.623 1.314 0 40 BDAB Cc1ccc2c(c1)C(=O)[C@H]1C[C@]1(C(=O)O)O2 103702393 HRMWNGJDKOEXFD-PELKAZGASA-N 218.208 1.413 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1c(F)cccc1Cl 62713001 OXBBTMABXDEAAH-FWOIEVBISA-N 229.638 1.749 0 40 BDAB CC[C@H](C)NC(=O)CCc1cnn(C)c1C 28576858 MMURZBJCUVAXQE-VIFPVBQESA-N 223.320 1.576 0 40 BDAB CSc1ccc(N(C)C(=O)CCN)cc1 82600190 ZSAGRTJACJZWLG-UHFFFAOYSA-N 224.329 1.720 0 40 BDAB CCOc1cc(F)c(CC(=O)O)c(F)c1 38529867 HSVLEBOXMICANZ-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB Cc1ncsc1C(=O)NCCN(C)C1CC1 63116818 CFPQEERUYPTJPI-UHFFFAOYSA-N 239.344 1.276 0 40 BDAB O=C(NCc1ccccc1)c1ccc(O)nn1 8762684 OJNKLANNSWKJRS-UHFFFAOYSA-N 229.239 1.112 0 40 BDAB O=C(O)COc1ccc(/C=C/[N+](=O)[O-])cc1 8727741 UYISJMKBRWUCCK-AATRIKPKSA-N 223.184 1.397 0 40 BDAB CCCCC[C@@H]1C[C@@H](C[C@H](O)CO)C(=O)O1 4026696 WTJUWWMNQMQFNR-OUAUKWLOSA-N 230.304 1.242 0 40 BDAB biogenic Cc1ccc(F)c(NC(=O)[C@@H]2C[C@@H]2C(=O)O)c1 4104996 LGGQJJIYOGSNMV-SFYZADRCSA-N 237.230 1.793 0 40 BDAB CC(C)(C)C(=O)NC[C@H]1COc2ccccc2O1 4362232 WKPVTKUQWLFDRY-JTQLQIEISA-N 249.310 1.989 0 40 BDAB O=C1CCCN1c1ccc(-c2nc[nH]n2)cc1 6221942 CBUPTIPSFPPXKL-UHFFFAOYSA-N 228.255 1.599 0 40 BDAB CC(C)(O)CCNCc1cccc2c1OCO2 92801091 BGUPZIZXVQAZCL-UHFFFAOYSA-N 237.299 1.666 0 40 BDAB NC(=O)[C@@H]1CCCCN1CCOc1ccccc1 65562432 XLIVVZXAFABOQC-ZDUSSCGKSA-N 248.326 1.405 0 40 BDAB CNC[C@H]1CCN(C(=O)c2cccc(C)c2)C1 71144050 UAWSDPQGZFGQJL-GFCCVEGCSA-N 232.327 1.677 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)NCc1ccco1 4681256 NRWCNXFHYQUJQF-MRVPVSSYSA-N 225.244 1.397 0 40 BDAB O=C(O)[C@H]1CC(=O)N(CC2CCCCC2)C1 15015334 IMKQUGUDMBOQPK-JTQLQIEISA-N 225.288 1.500 0 40 BDAB Cc1c(C)c(C)c(S(N)(=O)=O)c(C)c1C 7212852 QITSJCOOORWWSM-UHFFFAOYSA-N 227.329 1.876 0 40 BDAB COCOc1cc(OC)ccc1CC(N)=S 67802440 JQERLHRBLKGDPV-UHFFFAOYSA-N 241.312 1.507 0 40 BDAB Cn1cc([C@@H]2CCCN2C(=O)c2ccc[nH]2)cn1 71796909 QLRFYBFFQXDPFI-LBPRGKRZSA-N 244.298 1.726 0 40 BDAB C[C@@H]1CCC[C@@H]2CCCN(CCOCCO)[C@H]12 95399796 DIQSSKRPKSIJJD-MGPQQGTHSA-N 241.375 1.896 0 40 BDAB COCCSCc1cc(=O)c(O)co1 95414720 ULAYYLUEURKLSJ-UHFFFAOYSA-N 216.258 1.225 0 40 BDAB CCc1ccc(O)c(NC(=O)[C@H]2CCC(=O)N2)c1 95443722 UMFWGBXRZWBHOG-SECBINFHSA-N 248.282 1.172 0 40 BDAB Cc1ccc([C@H](O)c2cncn2C)cn1 85171373 SWUCDRVGQKHRIU-NSHDSACASA-N 203.245 1.205 0 40 BDAB O=C(O)c1cc(C(F)(F)F)cnc1C(=O)O 74942784 SFGLBMUYPPZUOW-UHFFFAOYSA-N 235.117 1.497 0 40 BDAB in-vitro CN1C(=O)[C@@]2(CC=CO2)c2ccccc21 26897587 OJIMVYDNMAUOFV-GFCCVEGCSA-N 201.225 1.792 0 40 BDAB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N(C)C 27974270 JHSJPVYUHAPECJ-MRVPVSSYSA-N 237.255 1.271 0 40 BDAB COCCC(=O)N1CCNC[C@@H]1c1ccccc1 62623213 PSOCMHQCWRMGNS-CYBMUJFWSA-N 248.326 1.196 0 40 BDAB c1ccc(OCc2cn(C3CNC3)nn2)cc1 409421789 RRYXTTCQMRMIGF-UHFFFAOYSA-N 230.271 1.001 0 40 BDAB C[C@@H]1N[C@H](C(=O)O)C[C@H]2c3ccccc3N[C@@H]12 3847244 CNOJBKFHSAESSQ-QZDOIJKTSA-N 232.283 1.399 0 40 BDAB biogenic Cc1cc(O)cc([C@H]2CCCN(CCO)C2)n1 72356865 XYAZIJDWYGHFOA-NSHDSACASA-N 236.315 1.267 0 40 BDAB CC(=O)NCc1nc(-c2cccs2)no1 36133188 HHHAAAQIGDHZFE-UHFFFAOYSA-N 223.257 1.434 0 40 BDAB CN(C)[C@H](CO)c1ccc(F)c(F)c1 70453247 JFOGNXVZIDYXIH-SNVBAGLBSA-N 201.216 1.560 0 40 BDAB O=C(O)C1=CCCN(C(=O)c2ccco2)C1 72226960 MFMGJSHHMXBIOT-UHFFFAOYSA-N 221.212 1.137 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)[C@H]1CCCNC1 72208342 HVIYGSUTDMLSMT-UONOGXRCSA-N 246.354 1.906 0 40 BDAB Cn1ncc2c(=O)n(CC3CCCCC3)cnc21 72709471 GUATTZVMZFPGTL-UHFFFAOYSA-N 246.314 1.710 0 40 BDAB Nc1cc(N2CCC[C@H]2c2cnccn2)ncn1 72357411 HBDRSCDNYUOKNY-JTQLQIEISA-N 242.286 1.190 0 40 BDAB COC(=O)[C@H]1CC=C[C@@H](C)[C@]1(C)C(=O)O 45027982 MHHVBCDDBZTFFN-XLDPMVHQSA-N 212.245 1.463 0 40 BDAB CCOc1ccccc1-n1ccnc(OC)c1=O 13362866 RSLKXRPBOMFHHA-UHFFFAOYSA-N 246.266 1.640 0 40 BDAB NCCOCc1ccccc1OC(F)F 89262705 NIOBIAYSHAETBK-UHFFFAOYSA-N 217.215 1.763 0 40 BDAB CCNC(=O)c1ccc(OC)c(OCC)c1 45165360 NNZYELMMHVYJGK-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2F)n[nH]1 85385829 BBXUHVUXSVFYNI-UHFFFAOYSA-N 235.218 1.788 0 40 BDAB O=C(O)[C@H]1CCCN(c2nccnc2Cl)C1 45918611 LUDPEYNHVHSUTJ-ZETCQYMHSA-N 241.678 1.431 0 40 BDAB COC(=O)[C@H]1NC(=O)[C@]2(C)CC[C@H]1C2(C)C 85398773 MSBDSSNIFTVKTO-LWINAJNOSA-N 225.288 1.100 0 40 BDAB Cc1nc(C2CC2)cc(N2CCCNCC2)n1 96516916 AFIMUSIDZOLZEP-UHFFFAOYSA-N 232.331 1.462 0 40 BDAB O=c1oc2ccccc2n1C[C@@H]1CCOC1 95349705 ZXYIDDGGXGSLFE-VIFPVBQESA-N 219.240 1.631 0 40 BDAB COC(=O)C(C)(C)NCc1ccccc1 90225611 KUNCAPUPQSDZCY-UHFFFAOYSA-N 207.273 1.728 0 40 BDAB biogenic CCN1CCC[C@H]1c1n[nH]c2c1[C@@H](N)CCC2 96515796 KKBBBUBRGOOPKF-ONGXEEELSA-N 234.347 1.903 0 40 BDAB Cn1ncc2ccc(Br)cc2c1=O 95095808 BLWBNZCQVLRSSK-UHFFFAOYSA-N 239.072 1.696 0 40 BDAB CCOCCN1C[C@H](O)C[C@H]1CC(C)C 252514335 CKPGDQNLDMXXFP-VXGBXAGGSA-N 215.337 1.504 0 40 BDAB COc1ccc2c(c1)[C@@H](CC(=O)O)CO2 32190095 NZHDKXOGTJCWHE-ZETCQYMHSA-N 208.213 1.646 0 40 BDAB N[C@H]1C[C@@H](C(F)(F)F)CC2(C1)OCCO2 575424075 VFESXCIJMWIFST-RQJHMYQMSA-N 225.210 1.419 0 40 BDAB CSC[C@@H](C)C(=O)NCC1(O)CCCCC1 75209490 TYAPWTPNVXHSOV-SNVBAGLBSA-N 245.388 1.797 0 40 BDAB COc1ccc(OC)c(-c2cc(N)c(=O)[nH]n2)c1 82522026 UOFXSOMBDJBOMI-UHFFFAOYSA-N 247.254 1.036 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)C[C@H]1C(=O)O 98091544 HTEKKPRKMGEXAE-SFYZADRCSA-N 247.266 1.809 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCOC[C@H]1C(=O)O 166282003 SOTPUAQTEIJGML-SFYZADRCSA-N 245.275 1.001 0 40 BDAB O=C(O)[C@@H](NCc1ccccc1)C1CC1 41047495 NXJFQNBUMIJRNF-NSHDSACASA-N 205.257 1.639 0 40 BDAB in-vitro C[C@H](O)CNC(=O)C[C@@H](C)CC(C)(C)C 1687209 MTROKFABXCHOSX-ZJUUUORDSA-N 215.337 1.946 0 40 BDAB Cc1cncc(C(=O)Nc2cnc(C)s2)n1 1888864218 UJGBPVJWHPJWMQ-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB C[C@H](Oc1cccc(N)c1)C(=O)N(C)C 20388547 NSAFQVWGBBONME-QMMMGPOBSA-N 208.261 1.124 0 40 BDAB Cc1ccccc1[C@H]1CC(C(=O)O)=NO1 257929712 ZNBNKCQDJFEKET-SNVBAGLBSA-N 205.213 1.897 0 40 BDAB CC(=O)COCC(F)(F)C(F)(F)F 379339685 HNCGCMOEJIRVDS-UHFFFAOYSA-N 206.110 1.790 0 40 BDAB CCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12 5427986 LDCQPTDRQJWLOD-NWDGAFQWSA-N 224.348 1.777 0 40 BDAB O=C(O)/C=C\c1nc2ccccc2c(=O)[nH]1 17060314 VSHQCDJWFSXEDO-WAYWQWQTSA-N 216.196 1.021 0 40 BDAB Cc1n[nH]c2c1C[C@H](c1ccccc1)NC2=O 17128472 LRUYSIACZJWIAG-LLVKDONJSA-N 227.267 1.745 0 40 BDAB CN1CCC(c2nn(C)c3nccnc23)CC1 19289435 GKWKISJNSHWYOL-UHFFFAOYSA-N 231.303 1.173 0 40 BDAB Cc1ccccc1OCc1noc(CCN)n1 19786254 FTLQCKMGNGWMBH-UHFFFAOYSA-N 233.271 1.458 0 40 BDAB CC(=O)c1cccc(OCCC(=O)O)c1 19872625 PFKGLCJKPYPMCX-UHFFFAOYSA-N 208.213 1.743 0 40 BDAB COc1ccc(C[C@H](N)C(=O)OC(C)C)cc1 1679147 YTYXUUPZGLLBET-LBPRGKRZSA-N 237.299 1.517 0 40 BDAB CCCn1nccc1C(=O)NC[C@H]1CCCO1 28222439 NIKKCYYANDMTHL-SNVBAGLBSA-N 237.303 1.202 0 40 BDAB Cc1nc(CCNC(=O)c2cccnc2)cs1 29500177 LYEUKOYENBUTRR-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB CN(C)[C@H]1CCC[C@H]1Oc1ncc(F)cn1 585650584 BTLFVSFMTRPWRV-VHSXEESVSA-N 225.267 1.477 0 40 BDAB O=C(c1ccco1)N1CC(Nc2ccncn2)C1 585148727 AJBQIUIRJOPCPP-UHFFFAOYSA-N 244.254 1.006 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(CN)cc2)[C@H](C)CO1 35782851 OKWPTYCGPZCIIZ-GHMZBOCLSA-N 248.326 1.395 0 40 BDAB OC[C@H]1CCCN1CCOc1cccc(F)c1 41281842 OWWDTFCURXIZSJ-GFCCVEGCSA-N 239.290 1.661 0 40 BDAB OC[C@@H]1CCCN1Cc1cccc(F)c1F 50116759 MDYAXSRODRUZOJ-JTQLQIEISA-N 227.254 1.922 0 40 BDAB Cc1ccccc1[C@H](C)NC(=O)[C@@H](C)N 40430851 QHESFWGARJPJSQ-ZJUUUORDSA-N 206.289 1.519 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1ccc(=O)n(C)c1 40538973 MDJSQVDPAVIXBP-SNVBAGLBSA-N 234.299 1.400 0 40 BDAB Cc1nc2c(c(O)nn2C)c(C)c1CCC(=O)O 32627238 MZDLHLPASORXEY-UHFFFAOYSA-N 249.270 1.308 0 40 BDAB C[C@@H]1CCCCN1C(=O)CNC(=O)C(C)(C)C 32747820 MIVVEMMTNXETPV-SNVBAGLBSA-N 240.347 1.550 0 40 BDAB O=C(Cn1nnc2ccccc21)N1CCCC1 419361 PBWAVZUUWSWXPZ-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB OCCSc1nc(-c2ccccc2F)n[nH]1 60657050 MKLQIIHLMOFLMH-UHFFFAOYSA-N 239.275 1.695 0 40 BDAB O=C(c1ccc(F)cc1Cl)N1CCNCC1 21952316 VWIIKYCGMFUEGT-UHFFFAOYSA-N 242.681 1.525 0 40 BDAB Cc1[nH]c(N)nc(=S)c1Br 1672604 TZCNIJIIKICBCC-UHFFFAOYSA-N 220.095 1.792 0 40 BDAB O=C(O)[C@@H]1CCCN(c2nccs2)C1 22168035 HBUSXPMRNOKFBL-SSDOTTSWSA-N 212.274 1.444 0 40 BDAB in-vitro Cc1cc2cc(CNCCO)c(=O)[nH]c2cc1C 4130521 FDMHOMRMBFWZJK-UHFFFAOYSA-N 246.310 1.227 0 40 BDAB Cc1nc2cc(S(=O)(=O)O)ccc2[nH]1 6300061 SKHIUCCKYNPWLU-UHFFFAOYSA-N 212.230 1.118 0 40 BDAB CC(=O)N(C)CCC[C@H](O)c1cccnc1 6363244 WEPMTEZWTXZNJR-LBPRGKRZSA-N 222.288 1.374 0 40 BDAB in-vitro COc1cccc2c1cc(C(N)=O)n2C 8417215 WXVCCPRVTAPHRT-UHFFFAOYSA-N 204.229 1.286 0 40 BDAB C[C@H]1CNCCN1C(=O)c1cccc(Cl)c1 54370287 ACCDBDANTWPPJX-VIFPVBQESA-N 238.718 1.774 0 40 BDAB Cc1ccc(C[C@H](C(=O)O)N(C)C)c(C)c1 57514078 REIROJNFANMCDP-GFCCVEGCSA-N 221.300 1.861 0 40 BDAB O=C(O)COc1ccc(-n2cccc2)cc1 1301178 DBFJZQQWIHMCMZ-UHFFFAOYSA-N 217.224 1.941 0 40 BDAB CC(C)N1CC[C@@H](N[C@@H](C)[C@H]2CCCO2)C1=O 108498153 TWMZDGFVNIJUDQ-QJPTWQEYSA-N 240.347 1.153 0 40 BDAB O=C1CCCC(=O)N1CCc1ccccc1 57498266 LKRKOIVHIYUTTH-UHFFFAOYSA-N 217.268 1.768 0 40 BDAB CC(C)CCNC(=O)CC(=O)NCCC(C)C 3281067 UCTJMAHVRZXADJ-UHFFFAOYSA-N 242.363 1.701 0 40 BDAB in-vitro O=C(NCc1cc[nH]n1)Nc1ccncc1 44971593 MVOPROAOQFPQRX-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB Cc1ccc(C)c(C(=O)N2CC[C@@H](C(=O)O)C2)c1 62117480 CJYVZJJJZCXJRT-LLVKDONJSA-N 247.294 1.850 0 40 BDAB COc1ccccc1-c1nn(N)c(=S)[nH]1 27642957 HRIAEKCPCZWZIR-UHFFFAOYSA-N 222.273 1.330 0 40 BDAB CCCc1[nH]ncc1C(=O)OC[C@H]1CCCO1 96999162 HVBLTRLYZGSRPK-SECBINFHSA-N 238.287 1.698 0 40 BDAB O=S(=O)(c1ccc(Cl)s1)n1ccnc1 6628832 YXCDIZFVSVAVSQ-UHFFFAOYSA-N 248.716 1.835 0 40 BDAB CC(=O)NCc1nc(-c2ccccc2)no1 6660735 ZDQUUBCNWLCJAM-UHFFFAOYSA-N 217.228 1.373 0 40 BDAB O=S1(=O)CC[C@@H](NCc2cccc(F)c2)C1 19772549 HVJCMONMOFLUPG-LLVKDONJSA-N 243.303 1.102 0 40 BDAB CCN(Cc1cccc(C)c1)[C@H]1CCNC1=O 97031833 SGMAJYNOEHDSPD-ZDUSSCGKSA-N 232.327 1.705 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC(C)(C)C2)on1 71831146 FMVDOKJLYNYXHD-SECBINFHSA-N 238.287 1.623 0 40 BDAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CC1 8230421 LQXHNWMUYVBPDU-UHFFFAOYSA-N 229.243 1.011 0 40 BDAB COCCN(CC(=O)OC)CC1CCCC1 71907858 NSZXWZFNWUYQSF-UHFFFAOYSA-N 229.320 1.298 0 40 BDAB O=C(O)C1(C(=O)N[C@H]2COc3ccccc32)CC1 70531421 CKFJYRNFHZLNFR-VIFPVBQESA-N 247.250 1.101 0 40 BDAB COc1ccc(CCNC(=N)N[C@H]2C[C@@H]2C)cc1 69927206 QZOBASIIJGHBEO-GWCFXTLKSA-N 247.342 1.760 0 40 BDAB CCc1cc(C(=O)Nc2cc(C)ccn2)[nH]n1 97249741 LGNOZZBNCHQFMB-UHFFFAOYSA-N 230.271 1.928 0 40 BDAB CCOC(=O)c1ccc(C(=O)C(F)F)o1 308792085 ITRSNOVFSGVEGQ-UHFFFAOYSA-N 218.155 1.904 0 40 BDAB COCCN1CCC(NC2CC=CC2)CC1 89414519 YQFQUIQYVQEBJO-UHFFFAOYSA-N 224.348 1.405 0 40 BDAB COCc1nn(Cc2ccccc2)c(=O)o1 89420502 SIRREVPPMSWACX-UHFFFAOYSA-N 220.228 1.031 0 40 BDAB CCCN(CC(F)F)c1ncnc2[nH]ncc12 75611273 ZSKHUFUKQZCIHB-UHFFFAOYSA-N 241.245 1.834 0 40 BDAB CC(=O)Nc1ccc2c(c1)sc(=O)n2C 21648246 OEVHRYSMJKYLKV-UHFFFAOYSA-N 222.269 1.558 0 40 BDAB C[C@H](N)c1nc(-c2ccc(F)cc2)n[nH]1 61843930 GLNJNMUGKZGLQA-LURJTMIESA-N 206.224 1.631 0 40 BDAB C[C@H]1C[C@H]1NC(=O)N1CCSCC1 78441184 KRAOMQSTQXOEJU-JGVFFNPUSA-N 200.307 1.153 0 40 BDAB O=C1c2ccccc2C(=O)N1CCCCCCO 39347473 RWPZKDNKHUEITE-UHFFFAOYSA-N 247.294 1.835 0 40 BDAB C[C@H]1CN(C(=O)c2ccco2)C(C)(C)CO1 36075955 DPSUCHCQPFUFCY-VIFPVBQESA-N 223.272 1.919 0 40 BDAB N[C@@H](Cc1ccc(F)c(Cl)c1F)C(=O)O 39712980 LTROQNFDZXDJKW-LURJTMIESA-N 235.617 1.573 0 40 BDAB CCCCNS(=O)(=O)c1cnn(C(C)C)c1 72239232 UMZQYUZSHNASCK-UHFFFAOYSA-N 245.348 1.542 0 40 BDAB COC(=O)c1cnn(-c2cccc(C)c2C)c1N 71978700 DCRWYSJCVUCHTC-UHFFFAOYSA-N 245.282 1.858 0 40 BDAB CSCC(=O)Nc1ccc(F)c(C(N)=O)c1 31987214 VVRXQQYGUBHIQK-UHFFFAOYSA-N 242.275 1.226 0 40 BDAB CCn1nc(C)c(CCC(=O)NC2CC2)c1C 72240478 MEWZUUCVKSQFIP-UHFFFAOYSA-N 235.331 1.731 0 40 BDAB O=C1NC[C@H](Cc2ccc(C(=O)O)s2)CO1 218691414 PKDMZXVDLCAPBZ-LURJTMIESA-N 241.268 1.345 0 40 BDAB CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)C1CC1 89917395 RLKQOPWXOVTMEQ-BBBLOLIVSA-N 209.289 1.326 0 40 BDAB Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1 40471936 QUZYAFQPJQSVRD-SNVBAGLBSA-N 248.282 1.206 0 40 BDAB Clc1cncc(O[C@@H]2CCCNC2)n1 42783007 KRWMLDQTGAPQPU-SSDOTTSWSA-N 213.668 1.261 0 40 BDAB CCC(CC)Sc1nnc(CO)n1C 195562372 RTLORCWGLZQYOU-UHFFFAOYSA-N 215.322 1.588 0 40 BDAB C[C@H]1CCN(CCc2cn[nH]c2)CC1(F)F 334726151 OIJCUEOSBSRLPJ-VIFPVBQESA-N 229.274 1.929 0 40 BDAB CC1CC(CN)([C@H](O)c2ccccn2)C1 85396218 ZAJDFJGLZSJTGR-CKBZRRDASA-N 206.289 1.490 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@H]2N)cc1OC 82331249 IKTSEWAJPWGXLC-GHMZBOCLSA-N 236.315 1.060 0 40 BDAB CC(C)[C@@H]1OCC[C@H]1CNC(=O)c1cccnc1 96454467 QSGKUFWPVOJHQY-AAEUAGOBSA-N 248.326 1.873 0 40 BDAB O=C1C[C@H](c2nc(-c3ccccc3F)no2)CN1 96530770 PPHHOSNAIQPKQL-ZETCQYMHSA-N 247.229 1.479 0 40 BDAB Cc1cc(C(N)=S)cc(C(N)=S)c1 95935733 LBNDTWLPQQCFOV-UHFFFAOYSA-N 210.327 1.263 0 40 BDAB COCCOCCC(=O)N[C@H]1CC=CCC1 96412270 NWKQMIKPIJPPIE-NSHDSACASA-N 227.304 1.264 0 40 BDAB CC(C)(C)OC(=O)N1CCOC1(C)C 118350758 YWVACISFUQOXPG-UHFFFAOYSA-N 201.266 1.990 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CF)[C@@H](C(=O)O)C1 953062954 IFUGOWLPASPVBC-SFYZADRCSA-N 247.266 1.524 0 40 BDAB Cc1cccc(C(=O)NC[C@@H]2CCC[C@@H]2O)c1 75877594 YEFDPVMQNGASMV-STQMWFEESA-N 233.311 1.886 0 40 BDAB CN(C)C(=O)N1Cc2ccc(N)cc2C1 85956030 JXEGPZWIIZIODY-UHFFFAOYSA-N 205.261 1.266 0 40 BDAB Cn1ccc2cccc(C[C@H](N)C(=O)O)c21 82368496 KJURIPPINGWVOI-JTQLQIEISA-N 218.256 1.133 0 40 BDAB O=C1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@@H]3[C@@H]12 245283734 ONLMMKWZAHZSBP-CFGKRZTPSA-N 239.112 1.851 0 40 BDAB O=C1CC[C@]2(c3ccc(F)cc3)NCCCN12 19947395 HRLKQWPKFDELHH-ZDUSSCGKSA-N 234.274 1.594 0 40 BDAB C[C@H]1CCC[C@H](C)N1C(=O)[C@@H]1CCCO1 5529232 VTHMIAIICZYKHG-DCAQKATOSA-N 211.305 1.955 0 40 BDAB NCC1(c2ccccc2F)CCOCC1 11885924 GHWCDYSBZXDILZ-UHFFFAOYSA-N 209.264 1.833 0 40 BDAB NCCC1CCN(Cc2ccncc2)CC1 15423995 SPYGTNSEIWBSOT-UHFFFAOYSA-N 219.332 1.642 0 40 BDAB N[C@@]1(c2ccccc2)CN2CCC1CC2 19364642 DJIGNFKTOGQDFW-CYBMUJFWSA-N 202.301 1.566 0 40 BDAB COc1ccc2cc3c(nc2c1)OCCNC3 19564019 OYJZXZDYBULLNR-UHFFFAOYSA-N 230.267 1.725 0 40 BDAB COc1cc2c(cc1OC)C(=S)NCC2 4262067 CTIOPTPZTOYIHL-UHFFFAOYSA-N 223.297 1.525 0 40 BDAB Cc1ccc([C@@H](O)CNC(=O)C2CCC2)cc1 36397313 IVALRITXUYSCLI-ZDUSSCGKSA-N 233.311 1.945 0 40 BDAB CN(C)c1ncccc1CN[C@H]1CCCC[C@@H]1O 828627106 WEDKDWTWMQOFGW-STQMWFEESA-N 249.358 1.541 0 40 BDAB Cc1cc2c(OC[C@@H]3CCCN3C)nccn2n1 585652793 WTVQRPLJKFWOCP-NSHDSACASA-N 246.314 1.511 0 40 BDAB CCCOC(=O)[C@H](N)Cc1ccc(OC)cc1 6380624 PCFVZINRWMVPEB-GFCCVEGCSA-N 237.299 1.518 0 40 BDAB Brc1ccccc1-n1cnnn1 83767 JIIHTZCRHRSTDL-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB in-vitro Cc1nc2cccc(F)c2n1CC(=O)O 75972774 MRHHZMDLJYNUSD-UHFFFAOYSA-N 208.192 1.568 0 40 BDAB NC(=O)[C@H]1SCCN1c1ccccc1 83019 INURAHOHGXTRFD-SNVBAGLBSA-N 208.286 1.051 0 40 BDAB COCC(=O)Oc1ccc(C(=O)OC)cc1 149526 UPHSJLUXZGCYOR-UHFFFAOYSA-N 224.212 1.025 0 40 BDAB COc1cc(NC(=O)CN)c(OC)cc1Cl 11957244 YVFJXMBDVDIEJE-UHFFFAOYSA-N 244.678 1.254 0 40 BDAB CCNC(=O)c1cc2ccccc2[n+](C)c1 1665424 MLFKEBYNPKLIJB-UHFFFAOYSA-O 215.276 1.414 0 40 BDAB N[C@H](C(=O)O)c1ccnc2ccccc12 4202353 SRGLEIZXDJXWCQ-JTQLQIEISA-N 202.213 1.319 0 40 BDAB COCCN(CCOC)Cc1cc(C)on1 60992706 OPLSZBGFSRBYNQ-UHFFFAOYSA-N 228.292 1.078 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cnc(C)cn1)C2 106906106 ZAKYYKMZQSZZSS-MVWJERBFSA-N 247.298 1.034 0 40 BDAB Cc1nn(C)c2ncc(C(=O)NC(C)(C)C)cc12 23058143 DVEKJHIIXPAHAQ-UHFFFAOYSA-N 246.314 1.805 0 40 BDAB CN(C)[C@@]1(C(=O)O)CCc2ccccc21 37357908 ANQBUBVGJORSTE-LBPRGKRZSA-N 205.257 1.474 0 40 BDAB biogenic,in-vitro CC(=O)N1CCc2ccccc2[C@H]1C(=O)O 34353944 GSVIIAQSPJADNX-NSHDSACASA-N 219.240 1.217 0 40 BDAB Cc1nn(-c2ccccc2Cl)nc1C(N)=O 57353048 JFRHKIJFNBAPLH-UHFFFAOYSA-N 236.662 1.328 0 40 BDAB COc1ccccc1C(=O)N(C)[C@@H]1CCNC1 37539681 YCZLEVUAOIBUBK-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB OC[C@H]1CCCN1c1cc(N2CCCC2)ncn1 69737133 DVXMSFHXDSXGHW-LLVKDONJSA-N 248.330 1.038 0 40 BDAB CC(C)(C)c1nnnn1[C@@H]1CCCC[C@H]1O 71921692 FXRPJAKWPOHTHF-RKDXNWHRSA-N 224.308 1.447 0 40 BDAB COc1cccc2c(C[C@@H](N)C(=O)O)c[nH]c12 1607321 MUZROTSTMQSBFK-SECBINFHSA-N 234.255 1.131 0 40 BDAB C[C@@]1(O)Cc2[nH]nc(O)c2[C@@H](c2ccccc2)C1 35326978 UXNHNQWNKCHOIN-YGRLFVJLSA-N 244.294 1.944 0 40 BDAB Cc1cc2nnn([C@@H](C)CN)c2cc1C 57834469 PSRUCRXDUUPBHT-VIFPVBQESA-N 204.277 1.568 0 40 BDAB CC[C@@](C)(O)CNC(=O)Nc1ccncc1 58210383 HMBXTEZOEYUFPV-LLVKDONJSA-N 223.276 1.364 0 40 BDAB CC1CCN(CCNC(=O)c2ccoc2)CC1 44941599 WSSDDFIVSIGMQO-UHFFFAOYSA-N 236.315 1.741 0 40 BDAB COc1cccc([C@@H]2CCCNC2=O)c1 57493035 NRMHCUWMCFNRNG-NSHDSACASA-N 205.257 1.689 0 40 BDAB Cc1cc(F)ccc1NC(=O)N[C@@H](C)CO 58343088 USSJOJXBEJGAIA-QMMMGPOBSA-N 226.251 1.636 0 40 BDAB CCn1ncc(CNC(=O)c2ccccn2)c1C 28575112 ISBBJAFCPJTKPA-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB C=CC(=O)N1CC(=O)Nc2ccccc21 36334279 JQTQCSOPRIYFTH-UHFFFAOYSA-N 202.213 1.158 0 40 BDAB CN(C)c1ccc(N2CCC(N)CC2)cc1 36335623 MBTHFXJTWHGKRD-UHFFFAOYSA-N 219.332 1.680 0 40 BDAB in-vitro CCNC(=O)c1[nH]c(C)c(C(C)=O)c1CC 48190792 UJMCILPRNOFTRW-UHFFFAOYSA-N 222.288 1.838 0 40 BDAB C[C@H]1CN(C(=O)C2=COCCC2)C[C@@H](C)O1 68367908 ILJBOHXJCNDJBI-AOOOYVTPSA-N 225.288 1.317 0 40 BDAB FC(F)Oc1cccc([C@H]2CNCCO2)c1 36965118 SNOOHUIZKCHLMR-SNVBAGLBSA-N 229.226 1.949 0 40 BDAB in-vitro O=C(O)CC[C@H]1Nc2ccccc2NC1=O 22215815 NCPCMBPZQYOPGK-SECBINFHSA-N 220.228 1.284 0 40 BDAB O=C(O)C[C@H]1NCCc2c1[nH]c1ccccc21 4090607 HXQKLHIUZHXJAD-LLVKDONJSA-N 230.267 1.829 0 40 BDAB biogenic C=CC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 4206762 GKDKFXVMKPBZDI-UHFFFAOYSA-N 248.326 1.967 0 40 BDAB C[C@H](Cc1ccccc1)[n+]1cc(NC(N)=O)on1 4326653 RDTQBQATWBKACY-SECBINFHSA-O 247.278 1.256 0 40 BDAB COC(=O)c1c(C)[nH]c2c1C(=O)CCC2 22126438 VEDDCPIBVHUOGZ-UHFFFAOYSA-N 207.229 1.629 0 40 BDAB CCN1CCN(c2cccc(OC)c2)CC1 65575317 FBVWQXPEPQGWJN-UHFFFAOYSA-N 220.316 1.837 0 40 BDAB COC(=O)CNc1cc(C(=O)OC)ccc1C 65515539 UNRIFOXAOBHFIP-UHFFFAOYSA-N 237.255 1.367 0 40 BDAB CCC(=O)[C@H](C#N)c1nnc2n1CCCCC2 4635877 YEAVSMLHAOISBE-VIFPVBQESA-N 232.287 1.591 0 40 BDAB CN1C[C@H](Nc2ncc(Cl)cn2)CCC1=O 93538270 VJVHCAWYODTJOQ-MRVPVSSYSA-N 240.694 1.163 0 40 BDAB Cn1nc(C(=O)OC[C@@H]2CC=CCC2)ccc1=O 68369360 RHUGSSXGZMFPBP-SNVBAGLBSA-N 248.282 1.293 0 40 BDAB N=c1n(N)c2ccccc2n1Cc1ccccc1 8231220 IKZOTPQPVKPTEN-UHFFFAOYSA-N 238.294 1.684 0 40 BDAB in-vitro COc1cc(OC)c2cc(C=O)[nH]c2c1 96509772 BURHYVFYBWIDKH-UHFFFAOYSA-N 205.213 1.998 0 40 BDAB Cc1cn2c(n1)[C@H](CNC1CCOCC1)CCC2 95402071 PGUBUILZWIOXIC-LBPRGKRZSA-N 249.358 1.838 0 40 BDAB COCc1nn(CCC2CCCC2)c(=O)o1 89420495 KKDUVJPWVOHZEZ-UHFFFAOYSA-N 226.276 1.563 0 40 BDAB CCn1cnc(S(=O)(=O)NCCC(C)C)c1 75091877 QMBJUMSDMNVJIK-UHFFFAOYSA-N 245.348 1.227 0 40 BDAB CCOC(=O)c1ccc2[nH]cnc2c1NC(C)=O 75271368 NUNCESAAZOVUAA-UHFFFAOYSA-N 247.254 1.698 0 40 BDAB CCNC(=O)Cn1ccnc1-c1ccccc1 89977430 VXTZXMNQKPOFIB-UHFFFAOYSA-N 229.283 1.686 0 40 BDAB C1CNCCSCCNCCCSC1 68604743 WYHVOVLITOEVDG-UHFFFAOYSA-N 234.434 1.426 0 40 BDAB Cc1cccc(COC[C@@]23CNC[C@@H]2COC3)n1 306129683 IJSKXZURSGQEKI-OCCSQVGLSA-N 248.326 1.143 0 40 BDAB COc1cnn(C(C)C)c(=O)c1Br 34458584 MQEYFOSTPHNCEI-UHFFFAOYSA-N 247.092 1.595 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccc(Cl)cc1 37180615 GSGQIJOFMNNTAY-SNVBAGLBSA-N 213.664 1.859 0 40 BDAB COC(=O)/C=C1/Sc2ccccc2NC1=O 31949620 MGAINRJZMKQGDQ-RMKNXTFCSA-N 235.264 1.788 0 40 BDAB Cc1ccccc1CNC[C@H]1CCCN1 72203995 OJDPFJQPNDUPRO-CYBMUJFWSA-N 204.317 1.837 0 40 BDAB COCC(=O)N1CCC[C@H]1c1csc(N)n1 72368153 BJAHWSGYUYKLAS-QMMMGPOBSA-N 241.316 1.035 0 40 BDAB CCc1nc(NCC2CC2)ncc1C(=O)O 75166016 AUFDRACSMIDZMC-UHFFFAOYSA-N 221.260 1.559 0 40 BDAB O=C(O)[C@@H]1CC(=O)N([C@H]2CCc3ccccc32)C1 36878589 DBSIFUPIEIQHLR-PWSUYJOCSA-N 245.278 1.607 0 40 BDAB CCn1cnc2c(N3C[C@@H](C)[C@@H]3C)ncnc21 521395207 ZQCOIIYXAXWXTD-BDAKNGLRSA-N 231.303 1.691 0 40 BDAB Cc1cc(Br)nc(N)c1N 34268715 LCUAWTTZGPENHF-UHFFFAOYSA-N 202.055 1.317 0 40 BDAB CCOc1cccc([C@@H]2CN(C)C[C@@H]2N)c1 217662147 NGXVBQRXWPZTTC-STQMWFEESA-N 220.316 1.442 0 40 BDAB CC(C)N1CCC[C@H](c2cccc(C(N)=O)n2)C1 72356939 KKHVEJRECIKNHZ-NSHDSACASA-N 247.342 1.768 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)C[C@H]1CCCCN1 40448427 SBGGYLSKSFJIQO-ZJUUUORDSA-N 228.336 1.188 0 40 BDAB O=C(CN1CCCC[C@H]1CO)c1cccs1 49136181 SKJHHNJKCLCXKU-JTQLQIEISA-N 239.340 1.778 0 40 BDAB CO[C@@H](C)CNC(=O)N[C@H](C)C1CCC1 225512497 POFWCIXQGAWOTM-DTWKUNHWSA-N 214.309 1.509 0 40 BDAB CCCc1ccc(CNCCOC)n1C 226020702 OIERHPBQIHXWFB-UHFFFAOYSA-N 210.321 1.714 0 40 BDAB O=C1N[C@@H]2[C@@H]3c4ccccc4[C@@H]([C@@H]4C[C@H]34)[C@@H]12 45070857 RENOCYNINGFNNH-KISRQWFGSA-N 211.264 1.632 0 40 BDAB O[C@@H](c1ccc(Cl)nn1)C(F)(F)F 225734023 HENWEIFSWVIHRV-YFKPBYRVSA-N 212.558 1.726 0 40 BDAB CNC(=O)c1cc(Br)cnc1OC 96510483 MUAARLCXQTWPPF-UHFFFAOYSA-N 245.076 1.212 0 40 BDAB O=C(O)COCc1nc(C(F)(F)F)cs1 96528217 VBGMLTMFMIMRRQ-UHFFFAOYSA-N 241.190 1.763 0 40 BDAB CN(C)C(=O)N1C[C@H]2CC(F)(F)C[C@H]2C1 96054656 XAOCMLIPDYXTRS-OCAPTIKFSA-N 218.247 1.645 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)SCC[C@@H]2O 95627039 RJXLYDGIJVVNOZ-QMMMGPOBSA-N 245.344 1.474 0 40 BDAB CCCCN1CCN(C[C@H]2CCCCN2)CC1 96524008 HRLYLANALXBHPU-CQSZACIVSA-N 239.407 1.546 0 40 BDAB O=C(O)CCC1CCC2(CC1)OCCO2 238619270 QNDPJPULQTYCSY-UHFFFAOYSA-N 214.261 1.785 0 40 BDAB COC[C@@]12CCCO[C@@H]1CCN(CC1CC1)C2 96056767 UDHXMYVILOGCFL-KGLIPLIRSA-N 239.359 1.914 0 40 BDAB CCCCS(=O)(=O)NC[C@@H](O)C1CCCC1 96417518 DSSGINVRUTUOPS-LLVKDONJSA-N 249.376 1.257 0 40 BDAB C[C@]12CC[C@@H](CC(=O)O)[C@]1(C)CC(=O)O2 242437516 CEDAJOROIDQZNU-SWPVVBRQSA-N 212.245 1.583 0 40 BDAB c1cc(C[C@H]2CNCCOC2)c2cn[nH]c2c1 257197706 GURMQGAFRNBASE-JTQLQIEISA-N 231.299 1.341 0 40 BDAB CNC(=O)CCCOc1ccc(C)cc1 47652454 DNOQDGBEWVVCDK-UHFFFAOYSA-N 207.273 1.900 0 40 BDAB CCCN(C)CC(=O)Nc1cc(C)on1 47717300 LHGTVBQJPNNTSJ-UHFFFAOYSA-N 211.265 1.263 0 40 BDAB CCOC(=O)CCc1ccc(N)cc1F 59860741 BAYWUAWGVDHBDA-UHFFFAOYSA-N 211.236 1.904 0 40 BDAB in-vitro O=C(O[C@@H]1C=C[C@@H]2CO[C@@H]1O2)c1ccccc1 100020485 PCUIWYHIKRMCJR-NQBHXWOUSA-N 232.235 1.523 0 40 BDAB O=C(O)[C@H]1CS[C@H](c2ccc(O)cc2)N1 85485 TWPYJYQNZHPNGQ-RKDXNWHRSA-N 225.269 1.180 0 40 BDAB biogenic,in-vitro Cc1oncc1C(=O)N1CCN(C(C)C)CC1 585148566 QGXIXNXEHWZZNK-UHFFFAOYSA-N 237.303 1.149 0 40 BDAB C[C@H]1Oc2ncc(Br)cc2NC1=O 5587097 JPBNFXGXNDXILC-SCSAIBSYSA-N 243.060 1.564 0 40 BDAB CCC(=O)Nc1ccc(-n2cccn2)nc1 12536978 MLECMOHZYVBMIM-UHFFFAOYSA-N 216.244 1.616 0 40 BDAB CO[C@@H](CNC(=O)C1CC1)c1ccco1 206856173 AGTYXWKIBAZSAC-JTQLQIEISA-N 209.245 1.493 0 40 BDAB O=C1CC(=O)c2cc(Br)ccc2O1 205892143 MLRXGWUKIZWUAB-UHFFFAOYSA-N 241.040 1.941 0 40 BDAB CCC[C@@H](C)CC(=O)OCCNC(=O)NCC 71898393 KVWMXDZNRPLNAK-SNVBAGLBSA-N 244.335 1.675 0 40 BDAB Cn1c(S)nnc1-c1ccc(Cl)nc1 2570674 JGVQHLYFJWNABJ-UHFFFAOYSA-N 226.692 1.819 0 40 BDAB COc1ncc(NC(=O)c2ccccc2F)cn1 224280160 SQISFLQGYJBTSV-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB COCCCNC(=O)C1(c2ccccc2)CC1 41510067 QQEREGNPWHDVRM-UHFFFAOYSA-N 233.311 1.871 0 40 BDAB O=C(O)c1ccc2nc(Br)nn2c1 211858319 VIVLLDIWMJDPKW-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB COC[C@@]12CCCO[C@H]1CCN(C(C)=O)C2 2055771594 KSDBMUXLKMSLOQ-RYUDHWBXSA-N 227.304 1.050 0 40 BDAB CC(C)=CCn1nc(C2CC2)n(C)c1=O 585651583 QXGAHYOAHOMVRH-UHFFFAOYSA-N 207.277 1.425 0 40 BDAB CN1CCN(Cc2nc3ccccc3n2C)CC1 20051282 XLMWJCUJGZARHH-UHFFFAOYSA-N 244.342 1.321 0 40 BDAB C[C@@H]1Cn2c(nc3ccccc3c2=O)S1 34830 NOFIPOCUDNMRNF-SSDOTTSWSA-N 218.281 1.891 0 40 BDAB OC[C@H]1CCN(CCOCc2ccccc2)C1 1587070 MOAXSRVLHDNZLR-AWEZNQCLSA-N 235.327 1.517 0 40 BDAB CCOC(=O)C1=C(C)N([C@H](C)CC)C(=O)C1 1687909 OCUSEKMXKCGLDL-MRVPVSSYSA-N 225.288 1.854 0 40 BDAB O=C1NC(=O)[C@@H](Cc2ccc(Cl)cc2)N1 2045152 VIPXTHKAWAGLJE-MRVPVSSYSA-N 224.647 1.091 0 40 BDAB CCc1ccccc1NC(=O)N[C@@H](C)C(=O)O 535074 XXBHNGKMIKEUHN-QMMMGPOBSA-N 236.271 1.844 0 40 BDAB CCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1 4504300 NXUOHVDLFIBXIP-SNVBAGLBSA-N 247.360 1.068 0 40 BDAB COC1=CC(=O)N/C1=C(/OC)c1ccccc1 104270740 IFNUGHUWAVWGDK-OUKQBFOZSA-N 231.251 1.662 0 40 BDAB C[C@H]1CNCCN1Cc1ccc(F)cc1F 54374550 AJANSCODQWKDSA-VIFPVBQESA-N 226.270 1.759 0 40 BDAB CCCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)O 33826848 LORVPHHKJFSORQ-AGIUHOORSA-N 248.363 1.994 0 40 BDAB CC(C)CC(=O)OCC[C@H]1CCCNC1 42769128 NEROKQWQTXOETN-LLVKDONJSA-N 213.321 1.965 0 40 BDAB Cc1[nH]c2ccc(O)cc2c1CC(=O)O 44136175 FDADMESSMPJUJC-UHFFFAOYSA-N 205.213 1.809 0 40 BDAB in-vitro COc1ccc(Cl)c2c1C(=O)C(=O)N2 1734535 DVVWQQZWRTXTMK-UHFFFAOYSA-N 211.604 1.483 0 40 BDAB O=C(c1ccc2cn[nH]c2c1)N1CCC(O)CC1 35611785 NZIOZEGYBLDNFW-UHFFFAOYSA-N 245.282 1.160 0 40 BDAB in-vitro Cn1ccnc1CCNC(=O)[C@@H]1CC=CCC1 58078093 SLIWRMRCXCHIQA-LLVKDONJSA-N 233.315 1.435 0 40 BDAB Cc1c(Br)c[nH]c1C(=O)O 26506874 LIKZINJLVUQUOI-UHFFFAOYSA-N 204.023 1.784 0 40 BDAB Nc1cc(-c2cccc3c2OCCO3)no1 36330601 ZFMIZFVCNZMJLV-UHFFFAOYSA-N 218.212 1.695 0 40 BDAB in-vitro CCc1ccc(C(=O)O[C@@H]2CCCNC2=O)o1 95425609 FZGOYRKVKYNCLX-SECBINFHSA-N 237.255 1.277 0 40 BDAB C[C@](NC1CC1)(C(N)=O)C1CCCCC1 37946672 WIIOXIFCUPCABY-GFCCVEGCSA-N 210.321 1.563 0 40 BDAB CC(C)(C(=O)O)c1ccc2c(c1)OCO2 37934476 JFGYWWUCPQBFAF-UHFFFAOYSA-N 208.213 1.778 0 40 BDAB in-vitro Nc1ccccc1N1CCC(CO)CC1 36720947 SFRWPOIGYKNCAT-UHFFFAOYSA-N 206.289 1.478 0 40 BDAB in-vitro CN1CCC(N[C@H]2CCN3CCCC[C@H]23)CC1 36996500 KIFNVBDWODOUAK-UONOGXRCSA-N 237.391 1.297 0 40 BDAB O=C1C[C@H](CO)CN1c1ccc(F)cc1 11893539 QWSOFTSQOBDPDU-QMMMGPOBSA-N 209.220 1.171 0 40 BDAB Nc1ccc2c(c1)CCN2C(=O)c1cccnc1 11847726 YEFBINZXOMLZTB-UHFFFAOYSA-N 239.278 1.867 0 40 BDAB COC[C@@H](O)CN[C@H](C)c1nc(C)cs1 70733738 ARPXYYBQYZLVFS-BDAKNGLRSA-N 230.333 1.109 0 40 BDAB COCCNC(=O)c1ccc(C)c(OC)c1 12902165 AMENARUPXNOEPI-UHFFFAOYSA-N 223.272 1.380 0 40 BDAB CN1CCC[C@H]1CNC(=O)c1ccccc1 49096463 OOVRZGSIRSQCKB-LBPRGKRZSA-N 218.300 1.511 0 40 BDAB 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1.305 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2NC[C@]2(C)C1 96372399 RKITXPQOOVWRNA-JOYOIKCWSA-N 226.320 1.605 0 40 BDAB COc1cccc(-c2c(N)cnn2CCO)c1 96527569 PMTAIKHDRZBBMX-UHFFFAOYSA-N 233.271 1.133 0 40 BDAB CCc1ccc([C@H](C)NC[C@]2(O)CCOC2)o1 90849416 VIUIIMMTMALQRU-GXFFZTMASA-N 239.315 1.644 0 40 BDAB Cc1cc(F)ccc1NC(=O)NC1CNC1 335260633 ZVZSMLAHNWLRQH-UHFFFAOYSA-N 223.251 1.227 0 40 BDAB OCCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 238860557 ZXSSOKMRNYGCAG-NJMOYASZSA-N 209.333 1.783 0 40 BDAB CC[C@H]([C@H](O)c1ccccc1C)S(C)(=O)=O 96519501 FIOBBIGPQMBXNB-VXGBXAGGSA-N 242.340 1.852 0 40 BDAB Cc1ccncc1N(C)CC1CCNCC1 242548646 LRFSDVOCAZSVMF-UHFFFAOYSA-N 219.332 1.826 0 40 BDAB COc1cccc2c1[C@H](CC(=O)O)CO2 258131028 PUZKYLCWENTJNY-SSDOTTSWSA-N 208.213 1.646 0 40 BDAB CNC(=O)c1cccc([C@H]2CCCN2C(C)C)n1 257309633 UBSYWXVMNBXDHU-CYBMUJFWSA-N 247.342 1.987 0 40 BDAB O=C(NCc1ccccc1)c1ncccn1 56906770 GMNDTSBCBFRRRO-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB CC(C)CNC(=O)N1CC(Oc2ccncc2)C1 1776008694 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GFCLHTDKTCUYIF-LGUAXLLOSA-N 238.286 1.769 0 40 BDAB CC(=O)N[C@H](NC(C)C)C(=O)c1ccccc1 26770680 MPBIVTTULDRGDT-ZDUSSCGKSA-N 234.299 1.330 0 40 BDAB O=C(c1ccc[nH]1)[C@H](O)c1ccccc1 100051130 RWFSKRLCBWQKNX-LLVKDONJSA-N 201.225 1.931 0 40 BDAB CCCn1ccc(C(=O)Nc2cc(C)on2)n1 27971621 XYQFBFMBBGQYKC-UHFFFAOYSA-N 234.259 1.842 0 40 BDAB CCOC(=O)[C@H](CC(=O)C(C)(C)C)C(C)=O 36427048 RNCMRWOMOSMYRA-SECBINFHSA-N 228.288 1.760 0 40 BDAB Cc1nn(C)c(Oc2cccnc2)c1C(=O)O 36904274 UCADPYGTXRQUBE-UHFFFAOYSA-N 233.227 1.614 0 40 BDAB in-vitro COc1ccc(Oc2ccc3nnnn3n2)cc1 12795305 HPSNFBNMVOHVOR-UHFFFAOYSA-N 243.226 1.320 0 40 BDAB C[C@@H]1C[C@H](Sc2cccc[n+]2[O-])C(=O)O1 48393410 WHEPJATUSDGIML-SFYZADRCSA-N 225.269 1.116 0 40 BDAB CCCNC[C@@H]1COc2ccccc2O1 3887612 NDBVZFMGYMXMQA-SNVBAGLBSA-N 207.273 1.826 0 40 BDAB C[C@H](NC(=O)c1cccnc1)C(=O)NC(C)(C)C 49428485 JCUFEULRYMWVPP-VIFPVBQESA-N 249.314 1.115 0 40 BDAB CCCN1C=NS(=O)(=O)c2cccnc21 64543310 NEFGICMKUAXRLQ-UHFFFAOYSA-N 225.273 1.029 0 40 BDAB NCC(=O)Nc1ccc(OC(F)(F)F)cc1 19488589 BAJKMMMAUXOCGB-UHFFFAOYSA-N 234.177 1.482 0 40 BDAB CNC(=O)[C@]1(NC)CCCc2ccccc21 96194329 CYSZRPFTIZMNQP-ZDUSSCGKSA-N 218.300 1.184 0 40 BDAB C[C@H]1C[C@@H]1NC(=O)CSCc1cccnc1 72094961 IPOLUDFKNYMXRJ-ONGXEEELSA-N 236.340 1.839 0 40 BDAB O[C@@H](CCN1CCOCC1)c1ccccc1 19848708 DHICSGDXKJEROZ-ZDUSSCGKSA-N 221.300 1.442 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NC(C)(C)C(C)(C)C(=O)O 83643864 LFBPYQQWKUKPCS-YUMQZZPRSA-N 227.304 1.648 0 40 BDAB c1cnc(N2CCOC3(CCCC3)C2)cn1 96476902 HPIADNFJMRIVKN-UHFFFAOYSA-N 219.288 1.626 0 40 BDAB CC1CCN(c2ncnc3c2cnn3C)CC1 9531893 AMYAWNNJHMBYFV-UHFFFAOYSA-N 231.303 1.600 0 40 BDAB COCCC(C)(C)C(=O)Nc1nc(C)ns1 97115640 FDTALXIOUSXVRG-UHFFFAOYSA-N 243.332 1.848 0 40 BDAB CNc1cc([C@H]2CCCNC2)nc(C)n1 72343752 GQAWYOJREXLMFZ-VIFPVBQESA-N 206.293 1.294 0 40 BDAB CC(C)[C@@H](C)N1CCN(C(=O)C2CC2)CC1 65474314 ZANANGYPGKKQIS-LLVKDONJSA-N 224.348 1.585 0 40 BDAB O=C(O)/C=C\c1ccc(Br)nc1 85488233 MZIMKUQFGDVIID-RQOWECAXSA-N 228.045 1.942 0 40 BDAB CN1C(=O)N/C(=C/c2ccc(F)cc2)C1=O 409193189 DZJWJUUMLQZBMS-RMKNXTFCSA-N 220.203 1.348 0 40 BDAB O=C([C@H]1CCCO1)N1CCO[C@H]2CCCC[C@@H]21 170594307 BZLHCYUKCYVCMG-SDDRHHMPSA-N 239.315 1.335 0 40 BDAB COc1ccc(N)cc1C(=O)NCC1CC1 20156064 TXPCVXSEKLLTMH-UHFFFAOYSA-N 220.272 1.417 0 40 BDAB OC[C@@H]1CCCC[C@H]1NCCCn1ccnc1 125248675 UYDBXBKOFUFCJW-QWHCGFSZSA-N 237.347 1.414 0 40 BDAB CCN(CC)c1nc(C)cc(C(=O)OC)n1 62711039 ZPURBSJRZGXTDU-UHFFFAOYSA-N 223.276 1.418 0 40 BDAB CCOc1c(OC)cc(C(=O)O)cc1OC 2386200 IJMJUSXUKHSNJO-UHFFFAOYSA-N 226.228 1.801 0 40 BDAB biogenic,in-vitro Nc1ccc(Sc2ncn[nH]2)c(C(=O)O)c1 37933710 ASLASMJMUXCCQN-UHFFFAOYSA-N 236.256 1.236 0 40 BDAB CCOc1nn(C)c(C(=O)O)c1Br 218292982 CLIKAXCZFGFIMZ-UHFFFAOYSA-N 249.064 1.280 0 40 BDAB Cc1ccnc([C@H]2CCCN2c2cnccn2)n1 72381614 FSZFXCAZYDGMFL-LLVKDONJSA-N 241.298 1.917 0 40 BDAB CN(CC(=O)O)Cc1cnc(Cl)s1 79422222 JQHBZSGGRJTSEK-UHFFFAOYSA-N 220.681 1.313 0 40 BDAB COc1ccc(CCNC(=O)n2ccnc2)cc1 32628595 FYNUGVRGMLMBHH-UHFFFAOYSA-N 245.282 1.692 0 40 BDAB COC[C@H](C)OC(=O)c1cc(C(C)C)[nH]n1 73836411 VCJBUPBYAFMQFU-QMMMGPOBSA-N 226.276 1.725 0 40 BDAB CO[C@H]1CCC[C@@H]1NC(=O)c1scnc1C 79102312 ROCSTIBXXOWYAE-IUCAKERBSA-N 240.328 1.749 0 40 BDAB Cc1cc(C)nc([C@H]2CCCN(C)C2)n1 72381297 VNUFGHQCKGEVKW-NSHDSACASA-N 205.305 1.903 0 40 BDAB CCN(CC)c1nc(C)cc(C(=O)N(C)C)n1 72240388 QVROLPPMYLHGJV-UHFFFAOYSA-N 236.319 1.333 0 40 BDAB CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 39255294 BCZGXDORRDXENN-UHFFFAOYSA-N 233.676 1.190 0 40 BDAB O=C([C@@H]1Cc2cc(F)ccc2O1)N1CCCC1 76938595 UNBYBFSCDIRJBG-LBPRGKRZSA-N 235.258 1.752 0 40 BDAB COc1cc2c(cc1OC)[C@H](CCN)NCC2 31947586 YJXPOXONGWGWNK-NSHDSACASA-N 236.315 1.239 0 40 BDAB CCCCN1CCN(CCCCCN)CC1 37049292 WATXRGZRDXVOFC-UHFFFAOYSA-N 227.396 1.533 0 40 BDAB COC(=O)C1=CCCN(Cc2ccncc2)C1 521396534 UKCNIZTUADUTOD-UHFFFAOYSA-N 232.283 1.387 0 40 BDAB O=C(NCC1(CO)CC1)[C@H]1CC=CCC1 75170457 MIDBNJUUEXAKQH-JTQLQIEISA-N 209.289 1.231 0 40 BDAB COc1ccc(-c2cnc(CCC(N)=O)o2)cc1 49519501 SYAUWDSCSQUALJ-UHFFFAOYSA-N 246.266 1.768 0 40 BDAB O=C([C@@H]1C[C@@H]2CC[C@@H]1C2)N1CCOCC1 137528094 YVTIESYRYCGMKX-GMTAPVOTSA-N 209.289 1.281 0 40 BDAB NCC1([C@H](O)c2ccccc2F)CCOCC1 85395860 RYBWTAGPZNRAHK-GFCCVEGCSA-N 239.290 1.615 0 40 BDAB O=C(c1cccc(-n2cccn2)n1)N1CCCC1 89794153 NZEWMNHWIINYKR-UHFFFAOYSA-N 242.282 1.503 0 40 BDAB CC(C)NC(=O)N1CCC[C@@]2(CCCCN2)C1 96071899 JJDDWFLCXUCJPL-ZDUSSCGKSA-N 239.363 1.713 0 40 BDAB O=C(C1CC(F)(F)C1)N1CCC[C@@H](CO)C1 383468510 LOJBNOUULWRRIT-MRVPVSSYSA-N 233.258 1.263 0 40 BDAB C[C@H]1[C@@H](C)OCCN1C(=O)C1=CCCC1 97228450 IUKBZDUUVIHMRC-VHSXEESVSA-N 209.289 1.733 0 40 BDAB Cc1ccccc1CN1CC[C@H]2CNC[C@H]21 96054112 RCLLZSGWBBWXJG-GXTWGEPZSA-N 216.328 1.789 0 40 BDAB O=C(NC[C@H](O)C(F)(F)F)c1ccccc1 81859272 WUARRUTVBZIGFS-QMMMGPOBSA-N 233.189 1.340 0 40 BDAB C[C@@H]([C@@H](N)c1ccccc1F)S(C)(=O)=O 96524785 QXIPBQJHLJBOJM-OIBJUYFYSA-N 231.292 1.259 0 40 BDAB CCO[C@@H](C)C(=O)Nc1cn(C)nc1C(C)C 331120506 OKRUZUKHJSNZJK-VIFPVBQESA-N 239.319 1.907 0 40 BDAB c1n[nH]c(SCCOC[C@@H]2CCCO2)n1 96429928 RGRYPEVRWABFMS-QMMMGPOBSA-N 229.305 1.092 0 40 BDAB COCC(=O)N1CCC[C@H](c2ccncc2)C1 257238501 HLGUBALIVORTPP-LBPRGKRZSA-N 234.299 1.434 0 40 BDAB OCCc1cc([C@H]2CCN(C3CCCC3)C2)n[nH]1 257201835 AJFBDKGDWAGGMS-NSHDSACASA-N 249.358 1.676 0 40 BDAB FC[C@@H]1CCCN(c2ncnc3n[nH]cc23)C1 882800934 WXMFXFQQXLDHKF-QMMMGPOBSA-N 235.266 1.539 0 40 BDAB CNC(=O)CN[C@H](C)c1ccc(Cl)cc1 37207605 QUECJRRCNHGTRR-MRVPVSSYSA-N 226.707 1.737 0 40 BDAB COCCNC(=O)N(C)[C@@H](C)CCSC 77537661 UHWBDSSCTNRKSA-VIFPVBQESA-N 234.365 1.416 0 40 BDAB CN(C)CCNc1cncc(Br)c1 90998372 JECWFUPDMNTGDO-UHFFFAOYSA-N 244.136 1.818 0 40 BDAB Cc1ccc(S(=O)(=O)N(C)F)cc1 388685 PGGWSBRXMHAXEG-UHFFFAOYSA-N 203.238 1.500 0 40 BDAB COC[C@](C)(CCO)NCc1cccc(F)c1 95408446 DQZZXRGIYLIHQU-ZDUSSCGKSA-N 241.306 1.703 0 40 BDAB C[C@H]1CCCC[C@@H]1NCCN(C)S(C)(=O)=O 97163486 MYUBUYJMUYMNBT-QWRGUYRKSA-N 248.392 1.046 0 40 BDAB CCNC(=O)/C=C/c1c(OC)cccc1OC 574299 OIRXITJQRQXKDU-CMDGGOBGSA-N 235.283 1.853 0 40 BDAB O=C(NC1CCCCC1)N1CCCC[C@H]1CO 6361364 UXMKPIMFMFHALQ-LBPRGKRZSA-N 240.347 1.876 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2CNC[C@H]21 238172387 PQXYSUUKESSQRK-JGVFFNPUSA-N 248.273 1.460 0 40 BDAB O=C(O)[C@@H](O)Cc1cccc(Cl)c1 32009962 LTPLLXQULCUYHJ-QMMMGPOBSA-N 200.621 1.328 0 40 BDAB in-vitro Cc1csc(O[C@@H]2COC[C@H]2N(C)C)n1 585652500 OGLGFHXXOYFAJE-RKDXNWHRSA-N 228.317 1.159 0 40 BDAB CCOC(=O)N1[C@H]2CC[C@@H]1[C@H](C)C(=O)C2 5496074 AJCNMJQJOPAWRI-XHNCKOQMSA-N 211.261 1.585 0 40 BDAB C[C@H](O)[C@H]1C(=O)N2[C@@H]1CCOC21CCCCC1 19801155 DLBJAFKAZQRGJO-HBNTYKKESA-N 239.315 1.275 0 40 BDAB Nc1nc(N)c(N=O)c(Nc2ccc(O)cc2)n1 4706950 BGWUJSKRJRJTAR-UHFFFAOYSA-N 246.230 1.488 0 40 BDAB CC[C@@H]1[C@H](C(=O)O)CC(=O)N1Cc1ccccc1 205022968 MKAOOQZTAKUQOB-VXGBXAGGSA-N 247.294 1.898 0 40 BDAB COC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@H]3C=C[C@H]23)[C@@H]1C(=O)OC 4387864 TZIBSCPYGCMVKB-UQPICLANSA-N 248.278 1.183 0 40 BDAB O=C(O)c1cnc(CN2CCCCCC2)nc1 217343422 GRQBVZPBLOYNOQ-UHFFFAOYSA-N 235.287 1.551 0 40 BDAB Cc1c(N)cccc1S(=O)(=O)NC(C)(C)C 21499982 DCECLFFOFYEAPP-UHFFFAOYSA-N 242.344 1.654 0 40 BDAB in-vitro CSCC(=O)N(C)c1ncccc1F 178354284 HAHKMINFBVDLRC-UHFFFAOYSA-N 214.265 1.547 0 40 BDAB COC(=O)NC[C@H](O)c1cc(C)oc1C 1565520556 XZAPXXQGSOVAII-VIFPVBQESA-N 213.233 1.286 0 40 BDAB Cc1ccc(CN2C[C@@H](CO)CC2=O)cc1 11893236 WTWNZNLRAIDGIK-LBPRGKRZSA-N 219.284 1.336 0 40 BDAB COc1ccccc1CNc1nc(=O)[nH]nc1C 11903635 NAAYQERYONYUEW-UHFFFAOYSA-N 246.270 1.094 0 40 BDAB Cn1ccc(C(=O)Nc2ccccc2C(=O)O)n1 135952 HCUCUHFEEJYUHU-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB CC(C)Oc1ccc2c(c1)C(=O)NC2=O 539796 QWFIHGLMQSSQSS-UHFFFAOYSA-N 205.213 1.357 0 40 BDAB CC1(C)OC[C@@H](CNC(=O)c2ccoc2)O1 79107386 QATNPCVWAWRIGF-SECBINFHSA-N 225.244 1.161 0 40 BDAB Cc1ccc(N2CCN(C(=N)N)CC2)cc1 3631914 WVRWBBSJSOEVDM-UHFFFAOYSA-N 218.304 1.010 0 40 BDAB O=C([C@@H]1CCOC1)N1CCC[C@@H](c2ccn[nH]2)C1 72282864 SYGMQUGPQXFRCK-GHMZBOCLSA-N 249.314 1.152 0 40 BDAB O=C(O)[C@H]1CCCN1Cc1ccsc1 33742208 VPGBWHRTJMGZPF-SECBINFHSA-N 211.286 1.797 0 40 BDAB C[C@@]1(O)C[C@@H](c2ccccc2O)Nc2ncnn21 57509471 QFABZDBFNAXMAX-JOYOIKCWSA-N 246.270 1.206 0 40 BDAB COCCCn1ncc(Cl)c(Cl)c1=O 59123241 HQMWNIXGLXREBI-UHFFFAOYSA-N 237.086 1.587 0 40 BDAB Cc1c(C(=O)NCC2CCC2)cnn1C 26143362 WFWUJGIABNGBBR-UHFFFAOYSA-N 207.277 1.258 0 40 BDAB CN1N=C(C(=O)OCc2ccccc2)CCC1=O 57648921 RSYZJHGHPIHXBM-UHFFFAOYSA-N 246.266 1.338 0 40 BDAB CCc1cc2c(=O)n3c(nc2s1)CCC3 3287160 RDUCBIPNZQPPAH-UHFFFAOYSA-N 220.297 1.967 0 40 BDAB CNC(=O)COC(=O)c1ccccc1Cl 3282434 CZLXAIRJTROUDB-UHFFFAOYSA-N 227.647 1.243 0 40 BDAB CC(C)(C)C(=O)Nc1ccc(-n2cnnn2)cc1 12698308 OPHFIZLBIDRCEQ-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB CN(CCO)C(=O)C1(c2ccc(F)cc2)CC1 37860417 FOPMJPSUIRVKKH-UHFFFAOYSA-N 237.274 1.308 0 40 BDAB CNc1ccc(N)cc1C(=O)NC1CC1 66442660 OBDMXGKIJIAELN-UHFFFAOYSA-N 205.261 1.203 0 40 BDAB CN(Cc1nnnn1C1CC1)C1CCCC1 45001481 ADAZGEDDRQBTJR-UHFFFAOYSA-N 221.308 1.382 0 40 BDAB CCN[C@H](C(=O)O)c1ccc(F)c(F)c1 36379443 GMAIGTLFJPJQDO-VIFPVBQESA-N 215.199 1.700 0 40 BDAB in-vitro O=c1c2c(nc3ccccn13)CCCC2 29320113 KIDSCEBUTHOOGI-UHFFFAOYSA-N 200.241 1.573 0 40 BDAB CC(C)n1cnc2ccc(N)cc2c1=O 11848641 DFLMREXNJDPURX-UHFFFAOYSA-N 203.245 1.560 0 40 BDAB CN1C(=O)CC[C@@H](N)[C@@H]1c1cccs1 62211250 YDYGHSWEGVRINQ-GMSGAONNSA-N 210.302 1.369 0 40 BDAB in-vitro O=C(O)CN(C(=O)C1CC=CC1)C1CC1 82865976 KRFBORNGHQJIGZ-UHFFFAOYSA-N 209.245 1.028 0 40 BDAB CC1CCN([C@H](C(N)=O)c2ccccc2)CC1 12946811 PMHGSFSYBYGAHH-ZDUSSCGKSA-N 232.327 1.945 0 40 BDAB CCCOCc1nc2ccc(F)cc2c(=O)[nH]1 49068641 KUKMIDCTINIWIA-UHFFFAOYSA-N 236.246 1.989 0 40 BDAB CNC(=S)N1CC(O)=Nc2ccccc21 9111473 ZISTWQZDJOESSI-UHFFFAOYSA-N 221.285 1.599 0 40 BDAB Cc1ccc(N2CC[C@@H](c3n[nH]cc3C)C2)nn1 72382089 CVYKGISSQVCULI-LLVKDONJSA-N 243.314 1.810 0 40 BDAB COC(=O)c1nnc2ccccc2c1O 72193621 RVNSWWNJUGEWOR-UHFFFAOYSA-N 204.185 1.122 0 40 BDAB in-vitro O=C(NCc1cc[nH]c(=O)c1)Nc1cccnc1 65515613 UXRXYVQVKKJBLN-UHFFFAOYSA-N 244.254 1.092 0 40 BDAB Cc1cc(CN2CCc3c(ncn3C)C2)on1 71878960 FDIOQFZVXNQADL-UHFFFAOYSA-N 232.287 1.275 0 40 BDAB Cc1cccc(N2CCC[C@@H](N)C2=O)c1 70061956 AYTKOBFSJJUUAW-LLVKDONJSA-N 204.273 1.449 0 40 BDAB COc1ccnc(NCc2ccco2)n1 69421334 OSFYEPKPOSFALL-UHFFFAOYSA-N 205.217 1.690 0 40 BDAB c1csc(CCN[C@H]2CCc3ncnn3C2)c1 69652334 ALLROTHVKGWXEN-JTQLQIEISA-N 248.355 1.487 0 40 BDAB C[C@@H](O)CN1CCN(CC2CCCC2)CC1 69697999 WTILYKNBSBINNI-GFCCVEGCSA-N 226.364 1.175 0 40 BDAB O=C(O)[C@H]1CC(=O)N(OCc2ccccc2)C1 95348061 WDFHLEMSQSCONQ-JTQLQIEISA-N 235.239 1.051 0 40 BDAB CCN(C(=O)[C@@H]1CC[C@H](C)O1)[C@@H](C)COC 95418431 HBCSGJYUGZLKLI-DCAQKATOSA-N 229.320 1.437 0 40 BDAB Cc1nc(N2CC[C@@H](O)C2)cc(C(F)(F)F)n1 407947283 MUDUTQOAOGJJMK-SSDOTTSWSA-N 247.220 1.375 0 40 BDAB CCCN1CC(=O)N[C@@H](c2ccccc2)C1=O 38478183 PQJIZNMPBYPJIF-LBPRGKRZSA-N 232.283 1.096 0 40 BDAB CCCCNCc1cnc(N2CCCC2)nc1 62717792 CYNVTUTUIJOCKN-UHFFFAOYSA-N 234.347 1.967 0 40 BDAB c1nnc(Nc2cncc([C@@H]3CCCN3)n2)s1 72376510 WJXYOVIUIFXBBY-ZETCQYMHSA-N 248.315 1.496 0 40 BDAB COc1ccc(CN2CCNCC2)c(C)c1 71453363 FUJYKTZYYPTGRO-UHFFFAOYSA-N 220.316 1.409 0 40 BDAB NCC1CCN(Cc2cncs2)CC1 72203315 CBHDKWYXMJKQIL-UHFFFAOYSA-N 211.334 1.314 0 40 BDAB O=C1CC[C@H]2CN(Cc3ccccc3)C[C@H]2N1 72398472 GJKKQZRBXZTOFB-QWHCGFSZSA-N 230.311 1.397 0 40 BDAB CCOC(=O)c1cc2c(N)cccc2n1C 39642494 DGWXASOSEWWKAC-UHFFFAOYSA-N 218.256 1.937 0 40 BDAB Nc1ccc(C2(C(=O)N3CCOCC3)CC2)cc1 125939563 LDYBLADCQQWEGC-UHFFFAOYSA-N 246.310 1.159 0 40 BDAB CCO[C@H](Cc1ccc(OC)cc1)C(=O)O 38339523 UYUFINJYHZNLQT-LLVKDONJSA-N 224.256 1.727 0 40 BDAB CN[C@@H]1CCCN(Cc2cncs2)C1 72203311 COBFGPNQUZWRIP-SECBINFHSA-N 211.334 1.327 0 40 BDAB O=C1NCCc2cc(F)c([N+](=O)[O-])cc21 34415545 QHGDIVMTVIOPDQ-UHFFFAOYSA-N 210.164 1.020 0 40 BDAB COC(=O)[C@@H](C)Nc1cc(C)ccc1OC 44870459 VJBQSAXVZMSYCM-SECBINFHSA-N 223.272 1.977 0 40 BDAB CC[C@@H](C(N)=O)n1ccc(C(F)(F)F)n1 61679571 JNRRRBSMAVXJSZ-YFKPBYRVSA-N 221.182 1.338 0 40 BDAB COC(=O)N1CCc2ccc(N)cc2C1 87231058 CTUFQYVTFAFYAR-UHFFFAOYSA-N 206.245 1.393 0 40 BDAB CN(C(=O)C(C)(C)C)[C@@H]1CCCC[C@H]1O 132828809 XCTHGRWFNHAMMQ-NXEZZACHSA-N 213.321 1.794 0 40 BDAB CC(=O)Cn1ccc(=O)c2cccc(F)c21 40164146 ONRINCMIZUFRSX-UHFFFAOYSA-N 219.215 1.730 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1cccc(F)c1 229560799 QQPOBZIWHRRRCP-GXFFZTMASA-N 223.291 1.729 0 40 BDAB Cn1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)n1 84321610 GKGMTUGCLKUSGV-MNOVXSKESA-N 242.282 1.557 0 40 BDAB COC(=O)c1ccc(N2CCCC2=O)cc1OC 199821062 DHBGCSYKDTZDAL-UHFFFAOYSA-N 249.266 1.609 0 40 BDAB COC(=O)COc1ccc(-c2cnn(C)c2)cc1 85391347 VUSVXBJXPLJSDF-UHFFFAOYSA-N 246.266 1.639 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1C[C@@H]2CC(=O)[C@H]1C2 85386087 JKPPLSZNFJJAHB-HRDYMLBCSA-N 210.273 1.943 0 40 BDAB Fc1cc(CN2CCNCC2)ccc1Cl 43391262 JEWINVCKEUVJFT-UHFFFAOYSA-N 228.698 1.884 0 40 BDAB Cc1ccc(F)cc1C(=O)NCC(C)(C)O 83467086 CXBWSCSPKJTHPE-UHFFFAOYSA-N 225.263 1.635 0 40 BDAB CCN1CN([C@@H](C)c2ncc(C)o2)CC1=O 334540236 HIMLWNVRAUDGBP-VIFPVBQESA-N 223.276 1.166 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@@H](CF)C2)o1 334806305 BNXGVCUCHYMMSE-VIFPVBQESA-N 227.235 1.399 0 40 BDAB CC(C)c1ccc(COC[C@H](O)CN)cc1 95096243 BSPGDNBUAGPCEN-CYBMUJFWSA-N 223.316 1.646 0 40 BDAB O=c1[nH]ccc(Br)c1Cl 95761881 PHWLANGMUVIMBE-UHFFFAOYSA-N 208.442 1.791 0 40 BDAB c1cnc(OCC[C@@H]2CCOC3(CNC3)C2)nc1 253596243 OXMSVRVLWOOBHQ-LLVKDONJSA-N 249.314 1.014 0 40 BDAB Cc1n[nH]c(C(=O)N2CCC=C(F)C2)c1C 273023393 CMMVZBYRHXUHNU-UHFFFAOYSA-N 223.251 1.726 0 40 BDAB Nc1nc(NCl)nc(N(Cl)Cl)n1 87492724 FDJBFSRMAMOQFA-UHFFFAOYSA-N 229.458 1.134 0 40 BDAB CCc1noc([C@@H](C)N2CCC(O)CC2)n1 42651859 SLUSBICQYYCOTK-MRVPVSSYSA-N 225.292 1.150 0 40 BDAB O=C(O)c1cnc2cnc(C(F)(F)F)n2c1 953111115 LNIKDAJBRNYTNS-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB C[C@H]1C=CC=C2N=c3sc(C(=O)O)cc3=C21 1082533786 PIDBBCGPDHYJFR-LURJTMIESA-N 231.276 1.320 0 40 BDAB Cc1cc(C(=O)NCC[S@](C)=O)c(C)o1 78765305 SECYYOVEOJLISG-OAHLLOKOSA-N 229.301 1.005 0 40 BDAB Cc1cc(CNC(=O)N2CCNC2=O)c(C)o1 96120545 IDTZCQUJRUULEG-UHFFFAOYSA-N 237.259 1.131 0 40 BDAB O=C(O)[C@H](Cc1ccc(F)cc1)N1CCCC1 41278247 QUFHXHKTYRYUMR-LBPRGKRZSA-N 237.274 1.917 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CO)C(C)(C)C1 198802214 DPRJTCSPEYESEV-SECBINFHSA-N 229.320 1.872 0 40 BDAB CCS(=O)(=O)N1CCOc2ccccc21 70252515 AKOHFUZFDKAJRK-UHFFFAOYSA-N 227.285 1.235 0 40 BDAB CC[C@@H](C)[C@@H](N)C(=O)NCc1ccccn1 19519643 SBCMBPWGCXAFCF-MWLCHTKSSA-N 221.304 1.071 0 40 BDAB N[C@@]12C[C@@H]1CCN(Cc1ccccc1)C2 238625401 XOWCDVZSWMNBHV-QWHCGFSZSA-N 202.301 1.610 0 40 BDAB Cc1nsc(O[C@@H]2Cc3ccccc3[C@H]2N)n1 585652146 LHHWWERXNWWLKT-GHMZBOCLSA-N 247.323 1.850 0 40 BDAB COc1ccccc1CN1CCC[C@@H](CN)C1 11888371 NDMLOMNKVNVUMR-LBPRGKRZSA-N 234.343 1.866 0 40 BDAB CC(C)C[C@H](N)C(=O)N1CCC[C@H](C)C1 19422188 KDRVLCAYVALHSW-QWRGUYRKSA-N 212.337 1.618 0 40 BDAB O=C(CC1CCNCC1)N1CCCCC1 19439888 DAJVUIHKCDTXQK-UHFFFAOYSA-N 210.321 1.389 0 40 BDAB COc1ccc(/C=C/C(=O)NC[C@@H](C)O)cc1 1633905 FUWIOPBTMWIPTH-VHODGJRUSA-N 235.283 1.205 0 40 BDAB C[C@@H](O)[C@H](c1ccccc1)S(C)(=O)=O 1725656 KADMBHWTDUSWJI-PSASIEDQSA-N 214.286 1.153 0 40 BDAB CCCCOC(=O)NCNC(=O)OCCCC 1871632 XIRMSNNTZFJODV-UHFFFAOYSA-N 246.307 1.997 0 40 BDAB CC(=O)OCc1cc(C=O)nn1-c1ccccc1 163608 YBCSQWIDYPOVCZ-UHFFFAOYSA-N 244.250 1.748 0 40 BDAB Cc1ccc(N2C[C@H](C)N[C@H](C)C2)c(N)c1 8702608 ZMBZYVXBSGVVOS-PHIMTYICSA-N 219.332 1.764 0 40 BDAB Cc1cccc(CN2CCCC[C@H]2C(N)=O)c1 66563272 HXDWODRBCUYKQL-ZDUSSCGKSA-N 232.327 1.835 0 40 BDAB NC(=O)c1cc(-c2ccc(F)cc2)no1 266278 CYIMORBIMRCBOA-UHFFFAOYSA-N 206.176 1.580 0 40 BDAB CC(C)(CN)C(=O)NC[C@H]1Cc2ccccc2O1 51087054 ZRUSXKUOWNOTQE-LLVKDONJSA-N 248.326 1.091 0 40 BDAB COC(=O)CCC(=O)c1cccc(N(C)C)c1 575358375 ZGQXQZCOVGBWQT-UHFFFAOYSA-N 235.283 1.889 0 40 BDAB CC(C)OC(=O)/C=C1\Nc2ccccc2OC1=O 15109724 GFYFPCVDMVFMQO-YFHOEESVSA-N 247.250 1.853 0 40 BDAB Cc1cc(O[C@H]2CCSC2)n2nccc2n1 585654992 PZTQTDBGEOQIGX-VIFPVBQESA-N 235.312 1.922 0 40 BDAB O=C(CC(F)(F)F)NC[C@@H]1CCCNC1 19279243 GUHPYIIAFSBCPO-SSDOTTSWSA-N 224.226 1.055 0 40 BDAB OCc1ccccc1OC[C@@H]1CCCO1 20032868 IGKCJUNAEKKZBU-NSHDSACASA-N 208.257 1.737 0 40 BDAB in-vitro O=C(N1CCCCCC1)N1CCOCC1 30260 HPUAGKXPTZCTFT-UHFFFAOYSA-N 212.293 1.315 0 40 BDAB CC(=O)c1ccccc1NS(=O)(=O)N(C)C 20257953 DBAMCNHLCRXHGA-UHFFFAOYSA-N 242.300 1.108 0 40 BDAB COC(=O)c1coc([C@H]2CCCCN2)n1 40449187 XUSDBNFPWYBHDT-SSDOTTSWSA-N 210.233 1.276 0 40 BDAB C[C@H]1CCCCN1CC(=O)N1CCCCC1 32668154 DMSBUSYBLPCOBR-LBPRGKRZSA-N 224.348 1.873 0 40 BDAB Cn1ccnc1SCCN1CCCC1=O 32915339 DLVBMXDOXMPNDJ-UHFFFAOYSA-N 225.317 1.135 0 40 BDAB CN1CC[C@H](SC(=S)N2CCCC2)C1=O 78757784 MNMAYCAOUWWEJI-QMMMGPOBSA-N 244.385 1.331 0 40 BDAB CCOCC(=O)Nc1cc(N)ccc1F 22170203 XYSWDOMWDBHMBK-UHFFFAOYSA-N 212.224 1.383 0 40 BDAB CCc1nc(CNC(=O)c2ccccc2F)no1 6359381 GVCROYRTECXKQY-UHFFFAOYSA-N 249.245 1.701 0 40 BDAB COC(=O)c1ccc(CSCCO)cc1 8092312 OVCXUXBADJIWTQ-UHFFFAOYSA-N 226.297 1.699 0 40 BDAB Cc1ccc(-c2cnc3ncnn3c2N)cc1 8730796 BPEQIYOAYMVUPV-UHFFFAOYSA-N 225.255 1.682 0 40 BDAB CC(=O)NCCNC(=O)c1cc(C)c(C)s1 22756208 YDXGZDBHLFCGFO-UHFFFAOYSA-N 240.328 1.231 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@@H]2C[C@@H]21 108381848 KZXXVCGECKITFR-SFYZADRCSA-N 211.261 1.585 0 40 BDAB Cn1ncc2c(NCc3ccncc3)ncnc21 9532170 HPNLQHRDESJQJD-UHFFFAOYSA-N 240.270 1.370 0 40 BDAB Cc1ccc(CNC[C@@H]2CN(C)CCO2)c(C)c1 105472664 AACGGERZZDRTLZ-OAHLLOKOSA-N 248.370 1.724 0 40 BDAB COC(=O)C(C)(C)NC(=O)c1scnc1C 55278934 JNZALTDGWXXTLK-UHFFFAOYSA-N 242.300 1.133 0 40 BDAB COc1ccc([C@H]2SCCNC2=O)cc1 61997519 JHLKRYQVMUSOSN-SNVBAGLBSA-N 223.297 1.599 0 40 BDAB Cn1cnc2cc(C(=O)O)c(Cl)cc21 107389367 FGUAEPPZFKTYCC-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB CCc1noc(-c2sc(N)nc2C)n1 22121301 GTSWKXFQTPJLSI-UHFFFAOYSA-N 210.262 1.646 0 40 BDAB CCOC(=O)/C=C1/NCCc2ccccc21 104066956 BILLEFDKSPJMMN-FMIVXFBMSA-N 217.268 1.736 0 40 BDAB O=C1c2sccc2[C@@H]2[C@@H]1N2C(=O)C(F)(F)F 100916301 RTACILGCSSMOSM-YWRSZYHZSA-N 247.197 1.759 0 40 BDAB Cc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)on1 27878395 QABNDJMDLLAKJK-BDAKNGLRSA-N 224.260 1.280 0 40 BDAB O=C(Nc1ccc(-n2cncn2)nc1)C1CC1 28088172 OCTNWGONZYYNOB-UHFFFAOYSA-N 229.243 1.011 0 40 BDAB Cc1nnc(O)c2nn(-c3ccccc3)cc12 20272357 JQYGCCGKWAIWQO-UHFFFAOYSA-N 226.239 1.830 0 40 BDAB Cc1ccc2c(c1)N[C@H](CNC(=N)N)CC2 2439466 BRSYGSLMHVKRGL-JTQLQIEISA-N 218.304 1.205 0 40 BDAB NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1 11891810 DLKSTTMQPSJCID-QMMMGPOBSA-N 212.243 1.750 0 40 BDAB in-vitro O=C(O)c1cc(F)c(N2CCOCC2)c(F)c1 62721090 NIZVJSWDUKQOJO-UHFFFAOYSA-N 243.209 1.500 0 40 BDAB COc1ccc2c(c1)[C@H](C(=O)O)CC2=O 3631476 RQQOLRQCNYYVOL-SECBINFHSA-N 206.197 1.450 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CC[C@@](C)(C(=O)O)C2)cn1 62912733 GVRIYVYNTWDJIX-CYBMUJFWSA-N 248.282 1.327 0 40 BDAB Cc1ccc(NCCc2nccs2)nn1 63134519 GZTGWDWAZHAVQY-UHFFFAOYSA-N 220.301 1.896 0 40 BDAB CCOC(=O)CNC(=O)NCc1cccs1 13328507 UDZMAIYGZKQNOE-UHFFFAOYSA-N 242.300 1.110 0 40 BDAB COC(=O)c1cocc2c(C=O)ccc1-2 13385061 PNHQFFOWCUDBPX-UHFFFAOYSA-N 204.181 1.984 0 40 BDAB biogenic Cc1ccc([C@H](CN)N2CCN(C)CC2)cc1 19201107 GZRKBYUICLDFCD-AWEZNQCLSA-N 233.359 1.242 0 40 BDAB COc1cc(C)ccc1OCCC(=O)O 19269200 HGDXOMWDJUKJPN-UHFFFAOYSA-N 210.229 1.857 0 40 BDAB in-vitro COc1ccc(N2C(=O)[C@H](C)NC2=S)cc1 4206528 NEDIULYIOXJRFI-ZETCQYMHSA-N 236.296 1.305 0 40 BDAB in-vitro CCOc1cc(C(=O)N(C)C)ccc1N 71010368 NDYTXGWTIUDLMK-UHFFFAOYSA-N 208.261 1.369 0 40 BDAB in-vitro C1CO[C@H](CSc2nc(C3CC3)n[nH]2)C1 39778611 UWHSJOWSJYSRPR-QMMMGPOBSA-N 225.317 1.953 0 40 BDAB CCS(=O)(=O)Nc1cc(C)cc(C)n1 13947719 ZWLVPVXVNFNIET-UHFFFAOYSA-N 214.290 1.460 0 40 BDAB COc1ccccc1CNC(=O)CSC 9219160 UQZVVTFVRAURIE-UHFFFAOYSA-N 225.313 1.674 0 40 BDAB Cc1ccc(C(=O)CN2CCNCC2)cc1C 19673208 VBYMJACGYPIFJE-UHFFFAOYSA-N 232.327 1.391 0 40 BDAB in-vitro COc1ccccc1C(=O)N1CCC[C@@H](CO)C1 19780964 QXQQYKPUJFWYGI-LLVKDONJSA-N 249.310 1.540 0 40 BDAB Cc1noc(NC(=O)[C@@H](C)OCC2CC2)n1 68353735 GMBBDTBXIRZZKR-ZCFIWIBFSA-N 225.248 1.132 0 40 BDAB OCCO[C@@H]1CCCN(Cc2ccccc2)C1 79390541 VYINATSXGHFSQT-CQSZACIVSA-N 235.327 1.660 0 40 BDAB Cc1cccc(CN2CC[C@]3(CCNC3)C2=O)c1 306138244 RTERYOZKBCSMMW-HNNXBMFYSA-N 244.338 1.707 0 40 BDAB OCCCSc1nnc(NC2CC2)s1 8249465 KQCCVFXMEQSKSF-UHFFFAOYSA-N 231.346 1.587 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@@H](C)N1 23477125 HTDQGGNOPNSEKT-TXEJJXNPSA-N 204.317 1.869 0 40 BDAB C[C@@H]1CN(C(=O)c2cc(F)ccc2F)CCN1 71978917 PWNZPCBWKZDEIU-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB CC[C@H](CSC)NC(=O)NCC1CC1 91597496 IABQKPDVPCPEKA-SECBINFHSA-N 216.350 1.837 0 40 BDAB N[C@H]1CCN(c2cccc(Br)n2)C1 95072142 DSQUERSHYXQQEG-ZETCQYMHSA-N 242.120 1.382 0 40 BDAB CO[C@H](C)CCOC(=O)c1cnc(C)nc1C 95464470 LZEXHPDZWWWXAF-MRVPVSSYSA-N 238.287 1.675 0 40 BDAB Cc1ncc(/C=C/C(=O)NCCN(C)C)s1 95433463 GGXXOHDXUFTKIR-SNAWJCMRSA-N 239.344 1.143 0 40 BDAB C[C@H]1COCCN1c1nc(C2CC2)ns1 89941380 HZCBNLSMGVSKFP-ZETCQYMHSA-N 225.317 1.641 0 40 BDAB c1nc(COCC2CC2)c2n1CCCNC2 306135099 OHVDMBVMDLHGLP-UHFFFAOYSA-N 221.304 1.303 0 40 BDAB CC(C)Cn1c(NN)nc2ccccc2c1=O 408712440 DMAYXMATZBQCFF-UHFFFAOYSA-N 232.287 1.338 0 40 BDAB CC(C)[C@](C)(NC(=O)Cc1ccccc1)C(N)=O 3850925 DFPLTTOTAMNPRZ-AWEZNQCLSA-N 248.326 1.245 0 40 BDAB biogenic O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccccc1 37461256 XICQTAZOXSDWQS-IUCAKERBSA-N 205.213 1.346 0 40 BDAB CC(C)N(C(=O)[C@H](C)N)[C@@H](C)c1nccs1 79436381 XLQOPXWGRQOJGM-IUCAKERBSA-N 241.360 1.788 0 40 BDAB N[C@@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218005479 AHCXSLUQKZFUNX-RKDXNWHRSA-N 231.704 1.213 0 40 BDAB CC1=C(CCCC[C@@H](O)[C@@H](C)O)COC1=O 31165450 HNNQILZBIHECCU-MWLCHTKSSA-N 228.288 1.162 0 40 BDAB biogenic,in-vitro Cc1ccc([C@H]2OCCO[C@@H]2C(=O)O)cc1 217699693 KKAXGXBSBADJOU-MNOVXSKESA-N 222.240 1.536 0 40 BDAB CN(CCO)C[C@@H](O)c1ccccc1Cl 71812639 WOJWVKCZKRLWJH-LLVKDONJSA-N 229.707 1.298 0 40 BDAB Nc1ccc([C@H]2CN3CCSC3=N2)cc1 38763346 UTPPGYXTOFTCDF-SNVBAGLBSA-N 219.313 1.728 0 40 BDAB in-vitro CC(C)n1nnnc1SCC(F)(F)F 74251434 USQNHEGFRRSVMU-UHFFFAOYSA-N 226.227 1.908 0 40 BDAB COC[C@H](OC)c1ccc(C(=O)CN)cc1 72220054 LYAPBLPVAUZQTB-LBPRGKRZSA-N 223.272 1.162 0 40 BDAB O=C(O)[C@H]1CCCN(c2ccnc(Cl)n2)C1 49538572 PAGDMIUOLUPIGF-ZETCQYMHSA-N 241.678 1.431 0 40 BDAB Cn1nc(C=O)c2cc(Br)cnc21 84229854 FLYOOXMYBXECED-UHFFFAOYSA-N 240.060 1.543 0 40 BDAB COCCNc1ccc(C(=O)NC2CC2)cc1N 225411048 YLTCDGUSXDQGSI-UHFFFAOYSA-N 249.314 1.219 0 40 BDAB COC[C@@H](C)NCCC(=O)OC(C)(C)C 47218947 ONKOOACPPITSHE-SECBINFHSA-N 217.309 1.343 0 40 BDAB CCNC(=O)Nc1cccc(C(=O)OC)c1C 48145215 XKZVCUKLSSMECN-UHFFFAOYSA-N 236.271 1.923 0 40 BDAB CCCNc1ncnc2c1ccc(=O)n2C 225548784 KVMGRYXCQXCFEM-UHFFFAOYSA-N 218.260 1.150 0 40 BDAB Cc1ccc(C(=O)Nc2cnns2)cn1 191303114 UWFQDMMCXPVUGR-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CN1C[C@H](c2ccccc2F)[C@@H](C(=O)O)C1 225608018 FXTYOZCCTHLMNV-ZJUUUORDSA-N 223.247 1.556 0 40 BDAB Cc1ccc2c(c1)[C@H](C(=O)O)NC[C@H]2C 82783527 KPXOBXWKEXRUIY-LDYMZIIASA-N 205.257 1.827 0 40 BDAB c1cc(NCc2ncc[nH]2)c2c(c1)OCCO2 80207307 VAIYIHBHPZZNBY-UHFFFAOYSA-N 231.255 1.793 0 40 BDAB Cc1csc(C(C)(C)NC(=O)CN(C)C)n1 97101893 QRKPWKWXRKPHBS-UHFFFAOYSA-N 241.360 1.364 0 40 BDAB COCc1cncc2c1CCN(C(=O)N(C)C)C2 96059276 FLPZXAVOFHKAHT-UHFFFAOYSA-N 249.314 1.268 0 40 BDAB C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O 95630082 NTWBOFHYOIFFCE-JQWIXIFHSA-N 235.283 1.636 0 40 BDAB CNC(=O)[C@@H]1C[C@@]12CCc1ccccc12 98014303 HNOLSXDVHIWPAL-WCQYABFASA-N 201.269 1.637 0 40 BDAB CC(C)(C)OC(=O)NCC12CC(CCN1)C2 95742969 GHVNTNNVOUVBBI-UHFFFAOYSA-N 226.320 1.653 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H](O)C[C@@H]21 95743315 JOQARDREEYWBHS-AEJSXWLSSA-N 227.304 1.767 0 40 BDAB O=C(Nc1cnccn1)[C@H]1COc2ccccc21 97379902 FXFIBQDSQUBIDZ-JTQLQIEISA-N 241.250 1.591 0 40 BDAB CCN(C(=O)CCS(C)(=O)=O)C1CCCC1 97263299 QRXXQLQSWYKKJE-UHFFFAOYSA-N 247.360 1.212 0 40 BDAB CC(C)CC(=O)NCCSCC(C)(C)O 96412650 SWCDCAWZUILFQS-UHFFFAOYSA-N 233.377 1.653 0 40 BDAB CN1Cc2c(CN3CCCCC3)nn(C)c2C1 96094617 IBASHVMGPVSXIZ-UHFFFAOYSA-N 234.347 1.351 0 40 BDAB CC(C)c1ccc(COC[C@@H](O)CN)cc1 95096244 BSPGDNBUAGPCEN-ZDUSSCGKSA-N 223.316 1.646 0 40 BDAB Cn1ncc2c(N3CCCC3)nc(Cl)nc21 256052026 LPCUGGMPONZLFH-UHFFFAOYSA-N 237.694 1.617 0 40 BDAB C=CCN[C@@H]1CCc2nc(N)sc2C1 34120936 GEVZSYFBSYSSJH-SSDOTTSWSA-N 209.318 1.358 0 40 BDAB CONC(=O)NCc1ccccc1OC 31037791 IGFBCRQMKXROAU-UHFFFAOYSA-N 210.233 1.056 0 40 BDAB NCCc1nc([C@@H]2CCCSCC2)no1 575415004 FVLWWTLZKYNKLL-MRVPVSSYSA-N 227.333 1.572 0 40 BDAB CCC(=O)CCCCC[C@H](N)C(=O)OC 65734269 FHUSGPXSOOHYNA-JTQLQIEISA-N 215.293 1.416 0 40 BDAB in-vitro C[C@H]1C[C@@H](C(F)(F)F)c2c(n(C)[nH]c2=O)N1 57218534 SCVOZUXQZCTDAL-CRCLSJGQSA-N 235.209 1.563 0 40 BDAB in-vitro C[C@@H]1CN(C(=O)c2coc3ccccc23)CCN1 88058888 QRBVNBMNLGDSRX-SNVBAGLBSA-N 244.294 1.867 0 40 BDAB O=C(NCCn1c(=O)oc2ccccc21)C1CC1 72397427 YYIMDWFKASKDGW-UHFFFAOYSA-N 246.266 1.121 0 40 BDAB COCC(=O)N1CCC[C@H](C(F)(F)F)C1 60635739 ULPDABWFTSQHHM-ZETCQYMHSA-N 225.210 1.434 0 40 BDAB COc1cc(NC(N)=O)ccc1Br 78973362 JPWYCOZPDOEBIO-UHFFFAOYSA-N 245.076 1.948 0 40 BDAB O=C(C1CCCC1)N1CC(Oc2ccncc2)C1 589988603 RRMPBKMMMHZYLX-UHFFFAOYSA-N 246.310 1.861 0 40 BDAB Cc1ccccc1-n1ncc2c(NN)ncnc21 40217213 VDNWCYNTHAKLDR-UHFFFAOYSA-N 240.270 1.410 0 40 BDAB O=C(NC[C@@H]1CCOC1)c1cccc2cn[nH]c12 41367916 LNHVVCPHZDGMFC-VIFPVBQESA-N 245.282 1.329 0 40 BDAB Cc1ccnc(NC(=O)C2CCOCC2)c1 198644063 VTAVOQQKNNLKFX-UHFFFAOYSA-N 220.272 1.755 0 40 BDAB CCOC(=O)c1cccc(NC(=O)[C@H](C)O)c1 95451485 VCRAPMKQXWAUEU-QMMMGPOBSA-N 237.255 1.183 0 40 BDAB N[C@@]12C[C@@H]1CN(C(=O)c1cccc(Cl)c1)C2 96054693 DCBIGQXRIMBFOX-BXKDBHETSA-N 236.702 1.513 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cccc(O)c2)[C@H]1CO 97236834 KUVWOKLGSLETIB-MFKMUULPSA-N 249.310 1.625 0 40 BDAB CN(CCc1ccc(F)cc1)S(C)(=O)=O 98009166 RYSZRIHSZLMOLB-UHFFFAOYSA-N 231.292 1.260 0 40 BDAB CC1(C)[C@H](N)CN1C(=O)OCc1ccccc1 710676217 VMPUKEZAAKSLSX-LLVKDONJSA-N 234.299 1.745 0 40 BDAB COC(=O)Cc1ccc(CC(=O)O)cc1 34251122 MIHNILQBIBKVAX-UHFFFAOYSA-N 208.213 1.029 0 40 BDAB CNC(=S)NC1C2CC3CC(C2)CC1C3 5566406 WBNJRAIHUXPFNO-UHFFFAOYSA-N 224.373 1.905 0 40 BDAB CC(=C/c1ccccc1)/C=C1\NC(=S)NC1=O 5854223 OPQKJTOYYQZONP-JLUCNAMBSA-N 244.319 1.978 0 40 BDAB COC(=O)c1cc2nccc(C(F)(F)F)n2n1 12395833 REPRLNJJTUJBIO-UHFFFAOYSA-N 245.160 1.535 0 40 BDAB OCCn1cnc2cc(Br)ccc21 15042970 TXUZNUCTJODRQT-UHFFFAOYSA-N 241.088 1.791 0 40 BDAB CCc1nnc(COc2cccc(C(=O)O)c2)o1 15418551 AQZIGUOYDNUGGM-UHFFFAOYSA-N 248.238 1.909 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1C1CCCC1 18141280 JXFCGNHRVPBFJL-QCMRWSPLSA-N 231.295 1.736 0 40 BDAB COC(=O)[C@H]1CC[C@@H]1NC(=O)OC(C)(C)C 209410550 PJCOLFTZORXKKQ-YUMQZZPRSA-N 229.276 1.463 0 40 BDAB NC(=O)Nc1ccc2c(c1)OCCCO2 3888081 WUYPBLGXXZYPME-UHFFFAOYSA-N 208.217 1.339 0 40 BDAB in-vitro CCc1ccc(Cc2nnc(N)o2)cc1 34936069 HVPQGHLNUROCRP-UHFFFAOYSA-N 203.245 1.805 0 40 BDAB in-vitro Cc1ccc2c(c1)O[C@](O)(C(F)(F)F)C(=O)N2 2066523 HTRVKJBHLMXDHV-VIFPVBQESA-N 247.172 1.577 0 40 BDAB Cc1ccccc1CN(C)[C@@H]1CC[C@H]1O 585298309 UAODFTRICKRGCP-CHWSQXEVSA-N 205.301 1.950 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1cc2ccccn2c1 564793494 WRLUIHPPMDHOFZ-VXGBXAGGSA-N 230.267 1.192 0 40 BDAB COC(=O)c1ccc(C)c(N2CCNC2=O)c1 52537786 DQQZHOSOMRBRDN-UHFFFAOYSA-N 234.255 1.311 0 40 BDAB CCc1cc2c(=O)[nH]c(-c3nnc[nH]3)nc2s1 102747917 DLQNFCFKEMLZEP-UHFFFAOYSA-N 247.283 1.332 0 40 BDAB CCOC(=O)c1cc(-c2cnccn2)on1 1857794098 MICNACNEKKDBRF-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB Cc1cc[n+](CC[n+]2ccc(C)cc2)cc1 149188 LTSWTADDVUWPHA-UHFFFAOYSA-N 214.312 1.579 0 40 BDAB O=CN1CCN(C(=S)Nc2ccccc2)CC1 282207 TYFXTCGIQUJQNR-UHFFFAOYSA-N 249.339 1.157 0 40 BDAB CC(=O)[C@H]1C[C@@H](c2ccccc2)C(=O)O1 487799 MQUNWUCIENKGJI-WDEREUQCSA-N 204.225 1.675 0 40 BDAB biogenic CN(C)CC(CN(C)C)C(=O)C1CCCCC1 1607752 PVCUILYNZQXZAR-UHFFFAOYSA-N 240.391 1.875 0 40 BDAB CCCCOCCOC(=O)CCN1CC1 1667859 VNTRASWACPQMHW-UHFFFAOYSA-N 215.293 1.052 0 40 BDAB Cc1cc(N(CCO)c2ccccc2)nc(N)n1 1675986 DSJXSQYFMKXONB-UHFFFAOYSA-N 244.298 1.498 0 40 BDAB CN[C@@H](CO)Cc1c[nH]c2ccccc12 1677385 JZDKVWMSZWQTBR-SNVBAGLBSA-N 204.273 1.291 0 40 BDAB CO[C@@](F)(C(=O)N1CCCCC1)C(F)(F)F 22018424 OVADALIGVODROY-QMMMGPOBSA-N 243.200 1.873 0 40 BDAB [O-][n+]1ccc(C2CCNCC2)c2ccccc21 2527206 HAPWZHVNHWMCEJ-UHFFFAOYSA-N 228.295 1.940 0 40 BDAB Cc1cccc(C(=O)NCc2ccccn2)c1N 22211463 HKQJIGRTNNOEKZ-UHFFFAOYSA-N 241.294 1.902 0 40 BDAB Nc1nc2ncc3c(n2n1)CCc1ccccc1-3 4944034 LLBWOSUSWOLYTL-UHFFFAOYSA-N 237.266 1.472 0 40 BDAB S=C(NCc1ccccc1)Nc1ncccn1 6223182 FRENLWUXUGWWHY-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB CN(C)C(=O)CNc1ccccc1-n1cccn1 47272852 ITFFTYBGBPHLCM-UHFFFAOYSA-N 244.298 1.372 0 40 BDAB COC(=O)[C@H](N)c1cc(C)c(O)c(C)c1 37459825 VSLJXBAAQCDZDY-SECBINFHSA-N 209.245 1.182 0 40 BDAB biogenic,in-vitro Cc1ccccc1NC(=O)N1CCNCC1 873719 WLBYPRUBXWTYBC-UHFFFAOYSA-N 219.288 1.432 0 40 BDAB in-vitro CO[C@@H](C(=O)N1CCN(C)CC1)c1ccccc1 8091773 BXQPJMWMWQBTEA-CYBMUJFWSA-N 248.326 1.148 0 40 BDAB S=C(NCc1ccccc1)Nc1nc[nH]n1 8628618 UOKDRAHXFOPUAG-UHFFFAOYSA-N 233.300 1.291 0 40 BDAB CCOC(=O)N1[C@@H]2C=C[C@H](C2)N1C(=O)OCC 100341757 XMAKWQGDHULQOS-RKDXNWHRSA-N 240.259 1.529 0 40 BDAB C[C@H]1CCCN(Cc2cc(N)n(C)n2)C1 58083902 RKXCOCNENJPZRQ-VIFPVBQESA-N 208.309 1.234 0 40 BDAB Cc1ccc(/C=C2\NC(=S)N(C)C2=O)o1 9189151 KZCIKCKAYHXVKJ-YVMONPNESA-N 222.269 1.275 0 40 BDAB Cn1c(-c2nonc2N)nc2ccc(F)cc21 55163457 AGAQKCWOUQKHQB-UHFFFAOYSA-N 233.206 1.345 0 40 BDAB COc1cc(C)c2c(c1)N[C@@H](C(=O)O)C2 107378635 IGDRTKNXMDKKEA-SNVBAGLBSA-N 207.229 1.425 0 40 BDAB CN(C)CCCNC[C@@H]1OCCc2ccccc21 1782880 GKNOBYQJWCVNOG-HNNXBMFYSA-N 248.370 1.842 0 40 BDAB COc1cccc(CN2CC[C@@H](N)C2)c1OC 50227924 KZFGIBKFTVTJGV-LLVKDONJSA-N 236.315 1.237 0 40 BDAB COc1ccc2c(c1)O[C@@]1(C(=O)O)C[C@@H]1C2=O 103702414 SXCXUYLCCUAHIE-PELKAZGASA-N 234.207 1.114 0 40 BDAB COC(=O)c1ccc(C[S@@](=O)O)cc1 59704420 OAASPMZOWHLFSG-UHFFFAOYSA-N 214.242 1.195 0 40 BDAB COc1ccccc1[C@@H]1C[C@]1(CN)CO 62713344 AASXMIXJNPBOHJ-JQWIXIFHSA-N 207.273 1.120 0 40 BDAB C[C@@H](C(=O)N[C@H](C)Cc1ccco1)n1cncn1 36391881 BHCXSJHOFVGVPV-ZJUUUORDSA-N 248.286 1.180 0 40 BDAB CC[C@H](N)C(=O)N(Cc1ccccc1)C1CC1 36871807 LUQMHLXUBRTTJU-ZDUSSCGKSA-N 232.327 1.915 0 40 BDAB in-vitro O=C1c2ccccc2C(=O)N1Cn1ccnc1 12960986 ZDNWKTQVFFDEAB-UHFFFAOYSA-N 227.223 1.137 0 40 BDAB CCNCCNC(=O)c1ccc(F)c(C)c1 63058199 RJSIRKWKYWHTNH-UHFFFAOYSA-N 224.279 1.473 0 40 BDAB Nc1c(Br)cnc2cccnc12 39117951 KDQBIXVPVAJIPV-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB in-vitro CC[C@@]1(c2ccc(C)cc2)NC(=O)NC1=O 4205479 WKOXCNOYLNBVMR-LBPRGKRZSA-N 218.256 1.440 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NCc1cccs1 4784846 DCWLEDOGHWKETN-QMMMGPOBSA-N 241.312 1.865 0 40 BDAB COC[C@H](C)NC(=O)c1cc(C)ccc1O 19838190 BYEAPSZPOBDSQL-VIFPVBQESA-N 223.272 1.465 0 40 BDAB COc1ccc(-n2nc(C(=O)O)cc2C)cc1 8700395 AONXPDKLYJASOS-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB in-vitro Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H]3C2)c(=O)[nH]1 98019139 HMAGLXOTEBJQIC-GHMZBOCLSA-N 246.310 1.555 0 40 BDAB COC(=O)[C@]12CCC(=O)N1c1ccccc1S2 95946512 VXVUKXOASODDMI-GFCCVEGCSA-N 249.291 1.788 0 40 BDAB Cc1cccc(Cn2cc(C(=O)O)c(N)n2)c1 408717090 VRYVLUJKNPKTIF-UHFFFAOYSA-N 231.255 1.520 0 40 BDAB COc1ccccc1/C=C/C(=O)N[C@@H](C)C(=O)O 33435154 ZQRWTSWKHFZFQL-FLOXNTQESA-N 249.266 1.298 0 40 BDAB C[C@H]1NC(=S)N(CCC2CCCC2)C1=O 30920541 JOSWDUDIBQTEPX-MRVPVSSYSA-N 226.345 1.672 0 40 BDAB COC(=O)[C@H](O)CCCc1ccccc1 34451759 RFHCTDQZRLDGQU-LLVKDONJSA-N 208.257 1.543 0 40 BDAB CCCS(=O)(=O)c1cccc(C=O)c1 72209816 CZAQFFYZLRXJNC-UHFFFAOYSA-N 212.270 1.683 0 40 BDAB Cc1nc(NC(=O)Cc2ccccc2F)n(C)n1 183681691 KNSWDDUDLNOQCQ-UHFFFAOYSA-N 248.261 1.444 0 40 BDAB NCCOC1CCN(Cc2ccccc2)CC1 79390679 YTMWBCFXXPYBMI-UHFFFAOYSA-N 234.343 1.626 0 40 BDAB C[C@@H]1CNCCN1c1cccc(C(=O)O)c1 39952797 VBMUAWOCMVUPQE-SECBINFHSA-N 220.272 1.183 0 40 BDAB COCC(=O)N1CC[C@H](c2ccsc2)C1 669961020 NHTSARRNYUYOBT-VIFPVBQESA-N 225.313 1.710 0 40 BDAB OC[C@@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439162 HQECTHFQODGPCN-SNVBAGLBSA-N 248.330 1.260 0 40 BDAB CN1CC[C@@H](Cc2cc(N(C)C)ncn2)C1 72381293 VBTISXPZWRQJSQ-JTQLQIEISA-N 220.320 1.037 0 40 BDAB CON(C)C(=O)c1cc(Cl)c(Cl)[nH]1 32315950 GXJIKRSTKJIOIR-UHFFFAOYSA-N 223.059 1.955 0 40 BDAB COc1cc(C(C)=O)ccc1OCCCO 71063485 WYFNFYIPDUGGQR-UHFFFAOYSA-N 224.256 1.659 0 40 BDAB Cc1cccc(NC(=O)c2cc(N)n[nH]2)c1 70646819 GMFQBWIVUDTBGA-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB O=C(COc1ccccc1)OBr 71609305 VZSOCHGAJZENFM-UHFFFAOYSA-N 231.045 1.919 0 40 BDAB CN(C)C(=O)c1cccc2ncccc12 32904173 HTWFBNIWWDZQJT-UHFFFAOYSA-N 200.241 1.937 0 40 BDAB Cc1nc([C@@H]2CCCN2)cc(N2CCCC2)n1 72386396 QRHRAXOUPPTIIL-NSHDSACASA-N 232.331 1.810 0 40 BDAB c1ccc2oc(N[C@@H]3CCCNC3)nc2c1 70950173 INYWVSPNOGJHHQ-SECBINFHSA-N 217.272 1.992 0 40 BDAB Nc1noc(N)c1Cc1ccc(F)cc1 49474237 KRVWENDMWRSZNK-UHFFFAOYSA-N 207.208 1.569 0 40 BDAB CSC[C@H](NCc1ccccc1)C(=O)O 83291703 KUGSNVVHFXYRLK-JTQLQIEISA-N 225.313 1.592 0 40 BDAB NCc1cnccc1N1CCCCCC1 88114705 IPRDDOXHJQMPIV-UHFFFAOYSA-N 205.305 1.921 0 40 BDAB NCc1ccc([C@@H]2CCNC(=O)C2)c(F)c1 199775451 NYUAPMKQWIFBOX-SECBINFHSA-N 222.263 1.278 0 40 BDAB Cn1ccc(NC(=O)[C@H]2C[C@H]2c2cccnc2)n1 84321614 GKGMTUGCLKUSGV-QWRGUYRKSA-N 242.282 1.557 0 40 BDAB CCC[C@H](C)N1C[C@H](C)O[C@H](COC)C1 192841309 MQHUJUREPHNFRA-SRVKXCTJSA-N 215.337 1.911 0 40 BDAB Nc1ccc(CC(=O)O)c(C(F)(F)F)c1 138497281 BRHZOLYAJMFXGZ-UHFFFAOYSA-N 219.162 1.915 0 40 BDAB CC(C)NC(=O)N(C)C1CCC(CO)CC1 84620526 PWRWYEGVPHKUDC-UHFFFAOYSA-N 228.336 1.587 0 40 BDAB Cn1cc(OCCOCC(F)F)cn1 193521658 CPBOERVCZBPWGS-UHFFFAOYSA-N 206.192 1.081 0 40 BDAB Cc1cc(Cc2ccc(N(C)C)cc2)c(=O)[nH]n1 199779894 LAXQYRUJNWUKAV-UHFFFAOYSA-N 243.310 1.735 0 40 BDAB CCc1cccc(NC(=O)N2C[C@H]3C[C@@]3(N)C2)c1 96054890 DCBHTHSBIBXWPO-BXUZGUMPSA-N 245.326 1.814 0 40 BDAB CCCN1CCN(CC[C@H](N)C(C)C)CC1 96523810 WLQAYNDDFLMKFY-ZDUSSCGKSA-N 227.396 1.387 0 40 BDAB O=C(Nc1cn[nH]c1)c1ccccc1F 35237516 ACGMZKDOBSJWDA-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB Cc1cccc([C@@H](O)[C@H](C)S(C)(=O)=O)c1 96519363 DOTOFRAGEGZMIQ-ONGXEEELSA-N 228.313 1.462 0 40 BDAB CC[C@H](C)[C@H](N)CN(C)Cc1cn(C)nc1C 96523964 CIECQBFSPNZESK-GXFFZTMASA-N 238.379 1.534 0 40 BDAB CCS[C@H]1CC[C@H](N(C)CC(N)=O)C1 96441703 ZBXZXYBPSXPNKN-IUCAKERBSA-N 216.350 1.078 0 40 BDAB Cn1ccc2cc(C(=O)O)ccc2c1=O 95628781 FVMKDCNNTMDWNA-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB CN(C)c1cccc(C(=O)N2CCCC2)n1 96779646 XNAUPFXVNVQPGJ-UHFFFAOYSA-N 219.288 1.384 0 40 BDAB Cc1nc(Cl)c(N)c(N[C@@H]2CCOC2)n1 95096560 HTSKFERVVMFEPW-ZCFIWIBFSA-N 228.683 1.221 0 40 BDAB COCCN1C[C@H](O)C[C@H]1CC(C)C 242543505 KCSROKQMPMKGEU-GHMZBOCLSA-N 201.310 1.114 0 40 BDAB FC(F)c1nnc(N2CCCSCC2)o1 292509603 OGBHHTKVEJVMDJ-UHFFFAOYSA-N 235.259 1.951 0 40 BDAB COC(=O)C[C@H]1COc2c(OC)cccc21 585656341 DYYOKJSJZONSSM-QMMMGPOBSA-N 222.240 1.734 0 40 BDAB C[C@H]1CN(CCc2ccncc2)[C@H](C)CO1 69490683 FJNHWCPRAHWMHH-NEPJUHHUSA-N 220.316 1.733 0 40 BDAB CCOC(=O)CC(=O)c1ccc2cn[nH]c2c1 8700387 JDCGFEICWZXCKQ-UHFFFAOYSA-N 232.239 1.699 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1 16887605 MRQNYXGJZLWYHT-WDEREUQCSA-N 204.225 1.834 0 40 BDAB in-vitro CC(C)C[C@H](NC(=O)C1CCCC1)C(N)=O 12401300 DUJPGWDNSULKJQ-JTQLQIEISA-N 226.320 1.193 0 40 BDAB Cc1ccc2[nH]c(O)c(C(=O)O)c(=O)c2c1 19204299 KVUOYRJPWZMMJD-UHFFFAOYSA-N 219.196 1.240 0 40 BDAB CN1CCN(C(=O)c2cccs2)CC1 19418573 VUYDNPFIXSHKBS-UHFFFAOYSA-N 210.302 1.136 0 40 BDAB COC(=O)CNCc1ccc(C(F)(F)F)cc1 19885307 VWSAGWCWUAJWRC-UHFFFAOYSA-N 247.216 1.968 0 40 BDAB COc1ccc(-c2cc(CN)no2)cc1OC 11920179 QYLNRGDQXLKRGH-UHFFFAOYSA-N 234.255 1.818 0 40 BDAB in-vitro CC(=O)C(C(C)=O)C1SCCCS1 22058243 SIXJXSOUXQYKBQ-UHFFFAOYSA-N 218.343 1.977 0 40 BDAB in-vitro CC(C)(C)c1ccc(N2C[C@@H]3CNC[C@H]3C2)nn1 1888844100 JDLZRICOLPWOSQ-QWRGUYRKSA-N 246.358 1.430 0 40 BDAB COc1c(O)ccc(C(=O)O)c1C(C)=O 33610754 GMYHGDFFXVALJH-UHFFFAOYSA-N 210.185 1.302 0 40 BDAB OC[C@H]1c2ccccc2CCN1[C@@H]1CCOC1 95442095 JXIGOEAJPYWIOG-OCCSQVGLSA-N 233.311 1.367 0 40 BDAB Cc1cc(C)n(-c2nccnc2Cl)n1 43538414 OABQEQHDEYUORX-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB Cc1cnn(-c2cc(C(=O)O)c(N)cc2F)c1 50033927 HIWVEYQARJCNGE-UHFFFAOYSA-N 235.218 1.600 0 40 BDAB in-vitro Cc1cccc(NC(=O)[C@H](C)n2cncn2)n1 40502006 QUOPILMNBWQWEE-VIFPVBQESA-N 231.259 1.181 0 40 BDAB O=C(CCn1cncn1)N1CCCCCCC1 32895659 WEGHXMMYPWUGPK-UHFFFAOYSA-N 236.319 1.461 0 40 BDAB CCOC(=O)CC[C@]1(C)OC[C@@H](C)O1 1693625 IAZAUEBWBHMDGV-PSASIEDQSA-N 202.250 1.481 0 40 BDAB O=C(O)C[C@H]1Cc2ccccc2[C@@H]1C(=O)O 1709112 UJRYLBLNNWQYOF-LDYMZIIASA-N 220.224 1.502 0 40 BDAB COc1cc(NCCN)c2ncsc2c1 1713465 GMAUOUDBPQWTDE-UHFFFAOYSA-N 223.301 1.676 0 40 BDAB Cc1n[nH]cc1CNC(=O)[C@H](C)C(F)(F)F 79754100 MISUWIAVIBDUDJ-YFKPBYRVSA-N 235.209 1.533 0 40 BDAB Cc1n[nH]c(C)c1CNC(=O)Cc1cccs1 41528675 YKMPWPZYVQEXPP-UHFFFAOYSA-N 249.339 1.947 0 40 BDAB CN1CCc2nc3c(c(N)c2C1)CCCN3C 507501 GERYXRXAODVZGA-UHFFFAOYSA-N 232.331 1.034 0 40 BDAB CCc1ccc(CNc2nnnn2CC)cc1 8338003 RTBKLGNVCWYQSB-UHFFFAOYSA-N 231.303 1.868 0 40 BDAB COc1cc(C)ccc1OC[C@@H]1CCNC1 42773268 NVISLXFYLSTKMM-LLVKDONJSA-N 221.300 1.992 0 40 BDAB Cc1ccccc1CC(=O)N(C)[C@H]1CCNC1 37539558 DETWFVHEBHICRF-ZDUSSCGKSA-N 232.327 1.358 0 40 BDAB O=C(NC[C@H]1Cc2ccccc21)[C@H]1CCCCN1 37566083 SWNAVRLADYNPTB-TZMCWYRMSA-N 244.338 1.585 0 40 BDAB CN(CCCO)Cc1ccc(F)c(F)c1 44438554 VQCYGIVOAQBUAT-UHFFFAOYSA-N 215.243 1.779 0 40 BDAB C[C@H](CO)NC(=O)Nc1ccc2c(c1)CCO2 58343188 IMDNUJWJRRNFDU-MRVPVSSYSA-N 236.271 1.124 0 40 BDAB CCCCC(=O)N[C@@H]1CCNC2(CCC2)C1 36257727 ZGODMVBECSEQBZ-LLVKDONJSA-N 224.348 1.968 0 40 BDAB COC(=O)CSCc1cccc(N)c1 36336653 UXMVKLXTXBFPMT-UHFFFAOYSA-N 211.286 1.675 0 40 BDAB in-vitro Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)on1 28576331 NFNXYXFKJYBPHM-IUCAKERBSA-N 224.260 1.232 0 40 BDAB NCCCCN1C(=O)c2ccccc2C1=O 19274350 GZCFMVCWRGPDLV-UHFFFAOYSA-N 218.256 1.022 0 40 BDAB Cc1ccc(O)c(C(=O)NC[C@H]2CCCO2)c1 12978754 CWBPPROORNMOAF-SNVBAGLBSA-N 235.283 1.609 0 40 BDAB CC[C@H](CO)NC(=O)Nc1ccccc1F 13001087 QBCDEMKAVLKURU-MRVPVSSYSA-N 226.251 1.718 0 40 BDAB CCOC(=O)CN(Cc1ccccc1)C(=O)CC 65575288 PADWQMPUMUAMRD-UHFFFAOYSA-N 249.310 1.988 0 40 BDAB Cc1nc(N2CCN(C)CC2)nc2c1CCC2 5534167 HCAKSDSGZFUIHG-UHFFFAOYSA-N 232.331 1.026 0 40 BDAB CCc1nc([C@H](C)NCC(=O)OC)cs1 96014100 PPAFVLLWEFTUPW-ZETCQYMHSA-N 228.317 1.529 0 40 BDAB CC[C@H]1CN(CC=C(C)C)CCN1C[C@@H](C)O 72279719 JCBPPCUWIIQAGL-KGLIPLIRSA-N 240.391 1.730 0 40 BDAB COC(=O)CCNC(=O)C[C@H](C)C(C)C 67904963 DYMBYUFTMHFJNA-VIFPVBQESA-N 215.293 1.348 0 40 BDAB CCC(=O)N(CC(=O)O)Cc1ccccc1 96402458 OVPREYFHQKKJKH-UHFFFAOYSA-N 221.256 1.510 0 40 BDAB CC(C)NC(=O)NCCc1cn2ccccc2n1 71873041 OZZWZJQWCQPOGQ-UHFFFAOYSA-N 246.314 1.584 0 40 BDAB CC(C)[C@H](C)C(=O)N(C)C[C@@H](C)C(=O)O 69685081 ROQUGSXSYRZEQP-BDAKNGLRSA-N 215.293 1.458 0 40 BDAB Cc1ccc(CN2C[C@@H]3C[C@@]3(CN)C2)cc1 110748390 KLKXQMSUZMOTNO-UONOGXRCSA-N 216.328 1.776 0 40 BDAB CC[C@@H](C)NC(=O)c1cnn(C(C)C)c1N 179456517 YZRDKLGVZLWNCI-MRVPVSSYSA-N 224.308 1.575 0 40 BDAB CC1(C)[C@]2(C)CC[C@]1(C(=O)O)C(=O)CC2=O 217629488 DXZCMWVICIMLIQ-VXGBXAGGSA-N 224.256 1.426 0 40 BDAB CCc1ccc(/C=C/C(=O)N[C@H](C)C(=O)O)cc1 33435083 BXNQNHTWCBWUHP-AAXQSMANSA-N 247.294 1.852 0 40 BDAB Cc1ccccc1Cn1cnc(CN)c1 71508256 AJWWXMOMRFLJEN-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB OC[C@H]1CNC[C@H]1c1cccc(Cl)c1 215720492 DXYYAFINPZAKJE-KOLCDFICSA-N 211.692 1.635 0 40 BDAB NCCn1cc(NC2=NCCCCC2)cn1 217813268 RJODCUBRNFAFHM-UHFFFAOYSA-N 221.308 1.226 0 40 BDAB COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)O)c1 32014145 GACWXAABXADULL-WCBMZHEXSA-N 222.240 1.892 0 40 BDAB c1cnc([C@H]2CCCN2C2CCOCC2)cn1 72381933 MZQJNDLGTHLJRK-CYBMUJFWSA-N 233.315 1.793 0 40 BDAB C[C@@H](c1cccc(Cl)c1)N(C)C(=O)CN 38101359 PFRAPOXSOCWRRO-QMMMGPOBSA-N 226.707 1.818 0 40 BDAB Cc1cc(CNC(=O)NCc2ccncc2)on1 61794054 QTYUHWOIQMRNAU-UHFFFAOYSA-N 246.270 1.377 0 40 BDAB CCOc1cc(N[C@H]2CCCNC2)ncn1 79438880 OYBQHNWZNZNXBG-VIFPVBQESA-N 222.292 1.039 0 40 BDAB CC(=O)CC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2 245225373 UBZVWTKLJJOTIE-DCAQKATOSA-N 209.289 1.518 0 40 BDAB CCc1ccc(C[C@@H](C(=O)O)N(C)C)cc1 41237214 CLCWSUJNMLEBQP-LBPRGKRZSA-N 221.300 1.806 0 40 BDAB O=C(O[C@H]1CCCNC1)c1ccccc1 42769409 XLBBQFVOBCYVAO-NSHDSACASA-N 205.257 1.595 0 40 BDAB COc1ccc(OC[C@@H](C)NC(=O)C2CC2)cc1 225382334 SDHVWEKVSHTZRY-SNVBAGLBSA-N 249.310 1.989 0 40 BDAB NS(=O)(=O)c1ccc(C(F)(F)F)cc1F 227946677 RRYQACLXGHKYGZ-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB CC(C)CCOC1CCN([C@@H](C)C(N)=O)CC1 193116939 LSJSIUPYSWYSGA-NSHDSACASA-N 242.363 1.387 0 40 BDAB CC(C)(C)NC(=O)N1CCC(CN)CC1 44513093 WMPMKHOPLWZZNJ-UHFFFAOYSA-N 213.325 1.165 0 40 BDAB COC(=O)c1ccc(-n2cccc2CO)cc1 223741731 PWVPSTAENSAGSO-UHFFFAOYSA-N 231.251 1.756 0 40 BDAB O=C(O)c1cn(Cc2ccc(F)c(F)c2)cn1 236477824 PESLBRGDNPTZHE-UHFFFAOYSA-N 238.193 1.908 0 40 BDAB CS(=O)(=O)N1CCSC2(CCCCC2)C1 98018917 GXUGACBSRORAMU-UHFFFAOYSA-N 249.401 1.698 0 40 BDAB O=S(=O)(C[C@@H]1CCCCN1)C1CCCCC1 95908565 MJVPZCMQCZEBAA-NSHDSACASA-N 245.388 1.876 0 40 BDAB CCOC(=O)c1[nH]nc(OC(F)F)c1Cl 96509296 POPZMEINQRJQJK-UHFFFAOYSA-N 240.593 1.841 0 40 BDAB CCn1cc(NCc2cc(C)nn2C)cn1 256050465 FCKGLDXVHKRUII-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB COc1cc(C(=O)NCc2ccccn2)on1 90706707 QMSMVOUPPXJJLM-UHFFFAOYSA-N 233.227 1.008 0 40 BDAB CCn1cc(-c2noc([C@H]3CCCN3)n2)c(C)n1 575410859 NMWOXDYHUJQHKR-SNVBAGLBSA-N 247.302 1.686 0 40 BDAB Cn1cnc2c1C[C@H](CO)N(C1CCCC1)C2 585095019 ZZCNJRIQESYXOS-LLVKDONJSA-N 235.331 1.082 0 40 BDAB Cc1nn(C)c(C)c1[C@H](O)C(F)(F)F 43367980 VRIONNHWZSTHSG-ZETCQYMHSA-N 208.183 1.633 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1Cc2nc(CO)oc2C1 91304635 AOJWKTXUJDICQJ-UHFFFAOYSA-N 240.259 1.418 0 40 BDAB in-vitro O=C(O)c1ccc(-c2nnc(S)o2)cc1 74942095 YVUSBBGIDJYPPH-UHFFFAOYSA-N 222.225 1.724 0 40 BDAB in-vitro CCc1ccc(C(=O)N2CC[C@@H](N)C2)o1 85827024 MYKQIBMUZLKIPP-MRVPVSSYSA-N 208.261 1.015 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCCN[C@@H]2C)c1 91496684 QBNLHOANVIRYRH-DGCLKSJQSA-N 232.327 1.865 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCOC[C@H]1C=O 166293576 FSCYVRSEIDMVCN-BDAKNGLRSA-N 229.276 1.115 0 40 BDAB c1nsnc1N1C[C@@H]2CN(C3CC3)C[C@H]2C1 585383805 OOQFMLMIBICBNK-IUCAKERBSA-N 236.344 1.069 0 40 BDAB CC(C)(C)OC(=O)N1CCC(CN)(CF)CC1 217554165 OIMAAPGABVJIDK-UHFFFAOYSA-N 246.326 1.932 0 40 BDAB COCCn1c(C(C)(C)O)nc2ccccc21 8786041 VPIVYWUXKDASRM-UHFFFAOYSA-N 234.299 1.910 0 40 BDAB Cn1c([C@@H]2CCNC2)nc2c1CCCC2 1888834186 FYDHKWNBJSUMPI-SECBINFHSA-N 205.305 1.376 0 40 BDAB O=C1O[C@H](O)c2ccc(Br)cc21 148755907 FGBSHOWTOFSDAZ-ZETCQYMHSA-N 229.029 1.610 0 40 BDAB in-vitro CNCc1cnc(Nc2ccccc2)nc1 26340375 IFWJJBILYKUROD-UHFFFAOYSA-N 214.272 1.940 0 40 BDAB in-vitro CCc1cc(=O)[nH]c(S[C@H](CC)C(=O)O)n1 34092467 ACOXOVVDXGDSFK-SSDOTTSWSA-N 242.300 1.288 0 40 BDAB COC(=O)Cc1ccc(C(C)=O)cc1F 575441884 DXPPXAOJPFQWEW-UHFFFAOYSA-N 210.204 1.744 0 40 BDAB CC[C@H](NC1CS(=O)(=O)C1)C(C)(C)C 389297311 HCOOCXHTBYQIIY-VIFPVBQESA-N 219.350 1.198 0 40 BDAB CC(C)(C)NC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351967 ZUTBOPDEEOWDHE-KGDYZURWSA-N 237.299 1.099 0 40 BDAB CCCCSCC[C@@H](N)P(=O)(O)O 5784148 JXBFRTFYYHOVLK-ZETCQYMHSA-N 227.266 1.372 0 40 BDAB Cc1cccc2c1NC(=O)C(F)(F)C2=O 5884022 XDOYGZDIUNNKRK-UHFFFAOYSA-N 211.167 1.765 0 40 BDAB CCn1cc([C@@H]2CCCN2CC(=O)O)cn1 12398650 RQGZMMXUSAMWDQ-JTQLQIEISA-N 223.276 1.125 0 40 BDAB Cc1cccc(N(C)CCn2cccn2)n1 157521320 ILBNDOXQULRVJT-UHFFFAOYSA-N 216.288 1.723 0 40 BDAB O=C1CCN[C@H](c2ccccc2Cl)N1 209612940 RAGBAJRVSINDGG-JTQLQIEISA-N 210.664 1.448 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@H]1c1ccccn1 19695511 YOMQABPNOCSTKQ-LBPRGKRZSA-N 242.282 1.782 0 40 BDAB CC1(O)CC2(CN(C(=O)OC(C)(C)C)C2)C1 575440756 AZOXAILTCLFEJQ-UHFFFAOYSA-N 227.304 1.768 0 40 BDAB NC(=O)NC(=O)COc1ccc(F)cc1Cl 7107690 HTAKDMOJNAJEHO-UHFFFAOYSA-N 246.625 1.053 0 40 BDAB CN(Cc1ccccc1)C(C)(C)C(=O)O 11863790 YBQQRLRPYCYLED-UHFFFAOYSA-N 207.273 1.982 0 40 BDAB Cc1ccnc(N2CC(Cn3ccnc3C)C2)n1 2298177385 XLMRRBFFWZKDCT-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB CNS(=O)(=O)c1c(C)cc(OC)cc1C 32827795 FURMSXSECVTBQX-UHFFFAOYSA-N 229.301 1.220 0 40 BDAB CC[C@H](C)C(=O)NCc1ccc(N(C)C)nc1 40510874 FEVORZHBADRBOI-JTQLQIEISA-N 235.331 1.810 0 40 BDAB CCOC(=O)CN1C(=O)C(=O)c2cc(C)ccc21 2668954 RCJKBCOJRSLIRU-UHFFFAOYSA-N 247.250 1.087 0 40 BDAB Cc1cc(C(=O)O)n(Cc2ccccn2)n1 77324578 RDAPPXKAEOJEKZ-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2snnc2C(N)=O)C1 1417122 VQYRISWEYLCKCH-RNFRBKRXSA-N 240.332 1.119 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2ccccc2F)O1 1564804 RXSACLWQEKULLL-GMSGAONNSA-N 224.187 1.515 0 40 BDAB COc1ccc(CCc2n[nH]c(N)n2)cc1 3723238 VABAWOXTTXBSGW-UHFFFAOYSA-N 218.260 1.181 0 40 BDAB O=C(O)c1nc2ccc(F)cc2c2nc[nH]c12 3881119 MWLAJQXZQAKQNQ-UHFFFAOYSA-N 231.186 1.948 0 40 BDAB N=c1sc2ccccc2n1CC(=O)O 4365547 LQVVSSDTRNYIKB-UHFFFAOYSA-N 208.242 1.267 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)c1cnccn1 46858888 IIZCYONSWGIGBK-NSHDSACASA-N 248.330 1.081 0 40 BDAB NC1CC(N2CCC(C(F)(F)F)CC2)C1 87653608 MFKVNYIGAUKLKF-UHFFFAOYSA-N 222.254 1.750 0 40 BDAB in-vitro CCOCCCNc1cncc(Cl)n1 42291395 XMWBCGMRHMIXPD-UHFFFAOYSA-N 215.684 1.969 0 40 BDAB Cc1nnc2c(O)nc3ccccc3n12 812417 ACPLYGVLYIGBOB-UHFFFAOYSA-N 200.201 1.292 0 40 BDAB O=C(c1ccccc1)N1C[C@H]2C[C@H]1CO2 100014139 MSUKDGMHGXXZRV-WDEREUQCSA-N 203.241 1.300 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CNC[C@@H]21 57219117 ZBCUZTCLSWQWPS-HRDYMLBCSA-N 212.293 1.119 0 40 BDAB CNC(=O)c1cc(Oc2cccc(O)c2)ccn1 37674694 FVEGILSIIDXDGH-UHFFFAOYSA-N 244.250 1.939 0 40 BDAB in-vitro COc1cc(OC)cc([C@@H]2CCNC2)c1 34319031 HAJKRJTVGSUQQF-SECBINFHSA-N 207.273 1.781 0 40 BDAB in-vitro CN1CCC[C@H](c2nccnc2Cl)C1 72343822 NOSOUFQZPBHRCO-QMMMGPOBSA-N 211.696 1.939 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccccc1-c1nnn[nH]1 95159835 KOZZIMHTTODDSI-VXNVDRBHSA-N 243.270 1.461 0 40 BDAB c1cnc(SC[C@H]2CCCCN2)nc1 43495314 OMHSTFYXXRHORM-SECBINFHSA-N 209.318 1.711 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)Nc1cccc(F)c1 9980132 OXEJWWRIWBUZFZ-MRVPVSSYSA-N 238.262 1.679 0 40 BDAB O=C(NC1CC1)c1ccc2c(c1)OCCCO2 19173513 ZAADDPWLCKNJAR-UHFFFAOYSA-N 233.267 1.740 0 40 BDAB Cn1ccc(NC(=O)c2c(F)cccc2F)n1 27915733 XZIZIODLBGXKEY-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB CCOC(=O)[C@H]1CCCN1C(=O)c1ccccc1 2511744 TXUQAKVXQRMKML-GFCCVEGCSA-N 247.294 1.854 0 40 BDAB Cc1cc(CNC(=O)N2CCC[C@H](C)C2)on1 60241318 NSDANEVQJWLQOA-VIFPVBQESA-N 237.303 1.925 0 40 BDAB COc1cc(C=O)cc2c1OCCCO2 14001504 CPVGOFHSNRVEQX-UHFFFAOYSA-N 208.213 1.669 0 40 BDAB C[C@H]1C[C@H](C)CN(CCN2CCOC2=O)C1 65592224 LLJNLYFHJBOECO-QWRGUYRKSA-N 226.320 1.417 0 40 BDAB CCCNS(=O)(=O)c1ccc(O)cc1 19733476 WUUUOCMXAGTQFV-UHFFFAOYSA-N 215.274 1.081 0 40 BDAB CC(C)NC(=O)c1cc(N)ccc1-n1ccnc1 66442663 PSHHRZUHFYDUDB-UHFFFAOYSA-N 244.298 1.593 0 40 BDAB CC(C)CCCC[C@H](O)[C@@H]1C[C@@H](CO)OC1=O 15044374 VPZJYBYUQWBRKZ-SRVKXCTJSA-N 244.331 1.488 0 40 BDAB NC(=O)N1CC[C@H](Cc2ccccc2)C1 80563154 QWIYYGMGRYYMBM-LLVKDONJSA-N 204.273 1.630 0 40 BDAB COC(=O)C1(NCCN2CCCCC2)CCC1 97109612 UCGCKEVMXAGKJQ-UHFFFAOYSA-N 240.347 1.158 0 40 BDAB Cc1cc(C)nc(NC(=O)N(CCO)C2CC2)c1 97142862 JWOQMQLEIULHLV-UHFFFAOYSA-N 249.314 1.687 0 40 BDAB OC1(CNc2ccc3nccn3n2)CCCCC1 91477669 CPVFIICSLOYNCG-UHFFFAOYSA-N 246.314 1.836 0 40 BDAB COc1cc(Cl)ccc1CNS(C)(=O)=O 69808851 ZFCACYOILMIPOE-UHFFFAOYSA-N 249.719 1.398 0 40 BDAB CCCCNC(=O)[C@H]1CC[C@H](C)N(C(C)=O)C1 72028941 HOLNRCTZRZNIKV-JQWIXIFHSA-N 240.347 1.550 0 40 BDAB Cc1ccoc1C(=O)N1CCCC[C@@H]1[C@H](C)O 97232733 TZBKUKWIFITDMR-WDEREUQCSA-N 237.299 1.964 0 40 BDAB C[C@@H]1CCC[C@H](Cn2cnnc2[S@](C)=O)C1 97376697 JYADLGWDIFHFGT-KCWFYHRYSA-N 241.360 1.842 0 40 BDAB O=C([C@@H]1CCOC1)N1CCc2sccc2C1 69336845 MEYBIRQXTDPBEQ-SNVBAGLBSA-N 237.324 1.669 0 40 BDAB C[C@H]1[C@H](CN)CN1C(=O)OCc1ccccc1 307044020 VTLDGCVQKVXSDD-CMPLNLGQSA-N 234.299 1.602 0 40 BDAB O[C@@H]1C[C@H](C(F)F)Cc2ncncc21 217648162 NNJXXNSFHZCGDR-SVGQVSJJSA-N 200.188 1.338 0 40 BDAB COC(=O)c1ccccc1CN1CCN[C@@H](C)C1 39952501 HENMLACWWZMQIX-NSHDSACASA-N 248.326 1.267 0 40 BDAB COc1ccc(CN(C)C2CCNCC2)cc1 36300916 GZVXEQCMAUJNNM-UHFFFAOYSA-N 234.343 1.879 0 40 BDAB OCCc1c(F)ccc2c1OC(F)(F)O2 39169877 DQXMHUUACWHKOM-UHFFFAOYSA-N 220.146 1.682 0 40 BDAB Cc1c[nH]nc1[C@H]1CCCN1Cc1ncc[nH]1 72357398 WSXSXWRLZYSHBY-SNVBAGLBSA-N 231.303 1.778 0 40 BDAB COCCNC(=O)N1C[C@H](C)CCC[C@@H]1C 78932912 VGZUWSQYCGPMNI-MNOVXSKESA-N 228.336 1.853 0 40 BDAB Cc1cc2nccc(C3CCNCC3)n2n1 79031053 XVFYJLZEQSODLD-UHFFFAOYSA-N 216.288 1.505 0 40 BDAB Cn1ccnc1C[C@@H]1CCCN1c1ncccn1 72382337 NPCSYMWDSKTXRP-NSHDSACASA-N 243.314 1.422 0 40 BDAB O=C(O)CCc1ccc2c(c1)NC(=O)CO2 49818092 KABSKLUTMYWZHX-UHFFFAOYSA-N 221.212 1.035 0 40 BDAB NCc1c(F)c(F)c(C(=O)O)c(F)c1F 199560884 RCLQJXABGUNWFC-UHFFFAOYSA-N 223.125 1.400 0 40 BDAB COc1ccc(C[C@@H](OC)C(=O)O)c(OC)c1 221951256 AOWPEQBGKOTZSV-LLVKDONJSA-N 240.255 1.346 0 40 BDAB CCOC(=O)C(=O)c1cc(F)ccc1OCC 82724547 BQXPMPIILPKUIG-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB CC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 49830980 ZJDUNJBZHOOJET-UHFFFAOYSA-N 242.319 1.128 0 40 BDAB OCc1cnnn1CCc1ccccc1 225765951 ITWOPJVPLKLJOY-UHFFFAOYSA-N 203.245 1.013 0 40 BDAB C[C@H](c1nc(C2CC2)no1)N1CCC(O)CC1 48554239 YXCSNEFMFJXFNG-MRVPVSSYSA-N 237.303 1.465 0 40 BDAB O=C(O)/C=C\c1ccc(-n2cccn2)cc1 44459785 ATCGQJDBESLWCP-DAXSKMNVSA-N 214.224 1.970 0 40 BDAB Nc1nn(-c2ccc(F)cc2)nc1Cl 89262264 JJAXUCMKMTUSTH-UHFFFAOYSA-N 212.615 1.642 0 40 BDAB CCOc1cccc2c(CC(=O)O)noc12 96516588 LBYACZYXGMLBJX-UHFFFAOYSA-N 221.212 1.854 0 40 BDAB CC(C)c1nnc(CS[C@H](C)CO)o1 96430379 VLBIBBDWKRIHAC-SSDOTTSWSA-N 216.306 1.807 0 40 BDAB Cc1cccc(N2CC[C@H](OCCN)C2)c1 96528315 QKKBEBFYQGOTMF-ZDUSSCGKSA-N 220.316 1.549 0 40 BDAB OCc1ccc(OC[C@H]2CC2(F)F)nc1 96515608 YZJQPEALALLOSM-MRVPVSSYSA-N 215.199 1.608 0 40 BDAB COc1cc([C@@H]2CNC(=O)C2)ccc1O 149138611 SVMQZOFDDYTGFC-QMMMGPOBSA-N 207.229 1.004 0 40 BDAB O=C(O)COc1ccc2c(c1)[C@H]1CCO[C@@H]1O2 242495882 GRNDEINRLUPIRB-PRHODGIISA-N 236.223 1.372 0 40 BDAB CCn1cc(CNCc2c(C)cnn2C)cn1 256050403 DWGQTGUYWAZPNP-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB C[C@@H]1CCC(C)(C)N1C(=O)C12CCN(CC1)C2 909472036 MQAFWGUYZHKDDS-LLVKDONJSA-N 236.359 1.872 0 40 BDAB CCN(C)C(=O)c1cc(N)nn1C(C)C 685936554 FPTLEXHVIGITEW-UHFFFAOYSA-N 210.281 1.138 0 40 BDAB c1cc(-c2nc(C[C@@H]3CCCNC3)no2)ccn1 63084496 BKYWEOPVBRAVHF-JTQLQIEISA-N 244.298 1.674 0 40 BDAB O=C(NC1CC1)N[C@H]1CCN(c2ccccc2)C1 69655743 PFDUNCCVFGVJOK-LBPRGKRZSA-N 245.326 1.727 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cccc(N)n2)[C@@H]1C 51071051 YDDYDDGCUIZMNA-NXEZZACHSA-N 233.315 1.924 0 40 BDAB CC1(C)C[C@H]1C(=O)NCc1csc(=O)[nH]1 89507797 DSDFNXJJTCHUOP-ZETCQYMHSA-N 226.301 1.099 0 40 BDAB FC(F)(F)c1ccnc(-n2cncn2)c1 90805196 DALYLSCTKFVHKI-UHFFFAOYSA-N 214.150 1.681 0 40 BDAB COC(=O)C[C@H](N)c1c(C)cccc1C 95638318 DMPGBTICXJTKLZ-JTQLQIEISA-N 207.273 1.866 0 40 BDAB CCOC(=O)c1cnc(-c2ncccn2)nc1 95803834 NPPRDUBOKBOKTQ-UHFFFAOYSA-N 230.227 1.110 0 40 BDAB Cc1cc(F)ccc1CCN[C@H](C)CC(N)=O 95423679 QLXZHOKFDIRBFO-SNVBAGLBSA-N 238.306 1.530 0 40 BDAB C[C@H](CN[C@H]1CCCC[C@H]1C)CS(C)(=O)=O 97096358 YIDWPHQPNRAACC-UTUOFQBUSA-N 247.404 1.835 0 40 BDAB CCN(CC)CCN1CCC[C@]1(C)CO 97135281 UDZARAPHNOQNIZ-GFCCVEGCSA-N 214.353 1.175 0 40 BDAB NC(=O)CSCc1ccc2c(c1)OCO2 7149897 OYNUYQICLILYDC-UHFFFAOYSA-N 225.269 1.134 0 40 BDAB O=C(CN1CCC(F)(F)C1)NC1CCCCC1 334233330 XUBIISBMZSKILX-UHFFFAOYSA-N 246.301 1.776 0 40 BDAB CC[C@H](C)NC(=O)c1cnn(CC)c1N 1548919471 ZABFTOCDEUPOHF-ZETCQYMHSA-N 210.281 1.014 0 40 BDAB CO[C@@H](CNC1CSC1)C(C)(C)C 308313012 TXWWXLYLEAMRHX-VIFPVBQESA-N 203.351 1.753 0 40 BDAB CCC(=O)Nc1c(C)nc2ccccn2c1=O 8803579 VZUWMHPDEXEEHP-UHFFFAOYSA-N 231.255 1.351 0 40 BDAB COC[C@@H](C)NC(=O)c1c(C)noc1C(C)C 21555902 RVAZVHKNYAWSRO-MRVPVSSYSA-N 240.303 1.871 0 40 BDAB C[C@H](C(=O)O)n1nc(-c2ccccc2)ccc1=O 11567934 LUBMKFPOYCNRQV-SECBINFHSA-N 244.250 1.556 0 40 BDAB Cn1c(N)nc2cc(Br)ccc21 32500747 AAXWQLLNLMEEQX-UHFFFAOYSA-N 226.077 1.918 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@@H]2CCCCN2)C1 19412103 LBUYTNUCAWAENU-MNOVXSKESA-N 210.321 1.387 0 40 BDAB Cc1ncc(C(=O)NC(C)(C)C)c(C)n1 19936905 LDRJSPWHPVKJKU-UHFFFAOYSA-N 207.277 1.622 0 40 BDAB COc1cccc(CC(=O)Nc2ccn(C)n2)c1 14899596 KGPUQJZMRGSVIL-UHFFFAOYSA-N 245.282 1.610 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2)[C@H](C)C[C@H]1O 4714326 GXJNSARMQFFFQL-NQBHXWOUSA-N 233.311 1.918 0 40 BDAB Cc1cccc(NC(=O)CSC2=NCCN2)c1 26441723 XNTXNYQWQFUVCN-UHFFFAOYSA-N 249.339 1.626 0 40 BDAB CO[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 78452746 AROWJXOWPLMEPM-QWHCGFSZSA-N 249.310 1.669 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CC(Cn2cncn2)C1 1565520194 IDJYKWDTFUGVGN-GFCCVEGCSA-N 246.314 1.093 0 40 BDAB CC(=O)CSc1cccnc1C(=O)O 481467 QXBVEQKNNIUQQL-UHFFFAOYSA-N 211.242 1.461 0 40 BDAB O=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@H](O)C1 102703429 QXYAIILHPHRTFA-HBNTYKKESA-N 223.316 1.406 0 40 BDAB Nc1nc(-c2ccccc2)nc2[nH]cnc12 1628375 YKMJOAVCSAOXOU-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB CCOC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 1735922 GGAXLKHQCAECFL-QMMMGPOBSA-N 247.250 1.234 0 40 BDAB CN1CCC[C@@H](N(C)C(=O)c2ccc(N)cc2)C1 53205113 GVMZVRSTIMEYRO-CYBMUJFWSA-N 247.342 1.435 0 40 BDAB in-vitro CCNc1nnc(CCn2cc(C)cn2)s1 2760415 IPHVIJHSRIVKQV-UHFFFAOYSA-N 237.332 1.718 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)c1ccc(F)cc1 6321919 MAQJRHOAYGDRKD-NWDGAFQWSA-N 237.274 1.859 0 40 BDAB Cc1ccccc1N1C(=O)CC(=O)N=C1S 12395123 NPFGZOYYBFVWAE-UHFFFAOYSA-N 234.280 1.544 0 40 BDAB CC(C)n1cc(NC(=O)C2(N)CCCC2)cn1 61683553 KMGUYILYJAGMPU-UHFFFAOYSA-N 236.319 1.674 0 40 BDAB CC[C@H](CO)NCc1cccc(OC)c1 8337106 NSPUCBFOLNRDTC-LLVKDONJSA-N 209.289 1.556 0 40 BDAB CCN(CC)C(=O)CNC(=O)c1ccccc1 3072093 BMFNACPFYGOAJS-UHFFFAOYSA-N 234.299 1.285 0 40 BDAB COc1ccccc1-c1cc(CN)no1 20270369 SHYNWYBMHDRBQK-UHFFFAOYSA-N 204.229 1.809 0 40 BDAB Cc1nnsc1S(=O)(=O)c1ccccc1 1396457 ABZCWVUPIFJPED-UHFFFAOYSA-N 240.309 1.679 0 40 BDAB c1ccc2c(O[C@H]3CCCNC3)ncnc2c1 51872991 JEIMDIJUXZVAGA-JTQLQIEISA-N 229.283 1.761 0 40 BDAB Cc1nc2cc(C3CCOCC3)nn2c(O)c1C 100226861 XNOZBLMXMRNQGK-UHFFFAOYSA-N 247.298 1.946 0 40 BDAB CCOC(=O)Cc1cc(=O)oc2cc(O)ccc12 1642472 ROOCNULMRLQKSC-UHFFFAOYSA-N 248.234 1.604 0 40 BDAB Cc1cn2nc(N3CCC[C@H](O)C3)sc2n1 26691300 FLOSWVAQSARFDX-QMMMGPOBSA-N 238.316 1.060 0 40 BDAB C1=NN=C2SC(c3ccncc3)=N[C@H]12 100011997 AOIZQMVJYQTSBR-SSDOTTSWSA-N 202.242 1.342 0 40 BDAB C[C@H](NC(=O)[C@@H]1CCNC1)c1cccs1 62112853 IIIDQJRRLDCYLA-DTWKUNHWSA-N 224.329 1.535 0 40 BDAB COc1ccccc1CN(CCO)C1CC1 50104018 ZNVJPAPWWIDAMZ-UHFFFAOYSA-N 221.300 1.652 0 40 BDAB O=C(O)CCCc1ccccc1C(=O)O 26895996 AVOKSIJOKRBGSL-UHFFFAOYSA-N 208.213 1.792 0 40 BDAB COc1ccc(CN2CCC[C@@H](C(=O)O)C2)cc1 3749267 FWJFSBIRBWEAJH-GFCCVEGCSA-N 249.310 1.992 0 40 BDAB Nn1c(S)nnc1-c1cccc(Cl)c1 3886910 HATVJWDMJSXPDC-UHFFFAOYSA-N 226.692 1.601 0 40 BDAB in-vitro C[C@H]1C[C@@H](C)CN(C(=O)c2cnccn2)C1 13956065 KNCVXWYAKAKSSA-AOOOYVTPSA-N 219.288 1.595 0 40 BDAB Cc1cnc(C(=O)NCCc2ccccc2)cn1 6337709 WRFLVWIQPFQCIR-UHFFFAOYSA-N 241.294 1.758 0 40 BDAB COc1ccc(CN[C@H]2CN3CCC2CC3)cc1 19555885 UVRVRMDWJNKPEL-HNNXBMFYSA-N 246.354 1.879 0 40 BDAB O=C(NCc1cccc(CO)c1)[C@@H]1CCCCO1 71354162 ZXDSXHVCALZNCH-ZDUSSCGKSA-N 249.310 1.364 0 40 BDAB N[C@@H](Cc1ccsc1Cl)C(=O)O 83285772 PPKLROFQLFUYPS-YFKPBYRVSA-N 205.666 1.356 0 40 BDAB C[C@H](O)Cn1c(=S)[nH]c2ccccc2c1=O 6476690 GGPFOCXRQWRYNE-ZETCQYMHSA-N 236.296 1.440 0 40 BDAB COCCOCCOc1ccc(F)cc1N 14629833 JHGCRCDVCGXMIO-UHFFFAOYSA-N 229.251 1.450 0 40 BDAB COC(=O)C1(NC(=O)Nc2ccsc2)CC1 96010602 ATUUFFIOHUEOAS-UHFFFAOYSA-N 240.284 1.575 0 40 BDAB Cc1nnc(-c2ccccc2)c(=O)n1N=O 16740014 BXVSXVJGFISYAJ-UHFFFAOYSA-N 216.200 1.143 0 40 BDAB CNC(=O)[C@H](C)OCc1cccc(OC)c1 69414342 VIKBLYDMGCKMHW-VIFPVBQESA-N 223.272 1.346 0 40 BDAB c1cncc(-c2noc([C@@H]3CCNC3)n2)c1 62119518 URJSSYVXMNJDTO-SECBINFHSA-N 216.244 1.209 0 40 BDAB Cc1nnc(CN2CCC[C@H]2c2cnn(C)c2)o1 71797300 YVLYKVZCLZPUKV-NSHDSACASA-N 247.302 1.449 0 40 BDAB CCS(=O)(=O)NCCc1cccs1 70227838 TYVYDUAPXBGGLC-UHFFFAOYSA-N 219.331 1.230 0 40 BDAB in-vitro Cc1ccc(CNC[C@H](O)CN(C)C)c(C)c1 69708324 QBZVFOUPBRKSIB-AWEZNQCLSA-N 236.359 1.316 0 40 BDAB O=C(Nc1cnccn1)C(C1CC1)C1CC1 97146443 QNFNEIGWHNCGAX-UHFFFAOYSA-N 217.272 1.851 0 40 BDAB CS(=O)(=O)NCc1cc(F)cc(F)c1 73286507 BIRYYONWKFOGPM-UHFFFAOYSA-N 221.228 1.014 0 40 BDAB CCOC(=O)c1ccc2c(c1)NCCO2 98095626 CRJPUKKWEIOABJ-UHFFFAOYSA-N 207.229 1.668 0 40 BDAB in-vitro O=C(Cn1cccn1)N[C@H]1C[C@@H]1c1ccccc1 95954992 SAHKRKNHBNOLSU-OLZOCXBDSA-N 241.294 1.555 0 40 BDAB CCOc1ccc(C(=N)N)cc1OCC 20177273 RTBQHMGPIWAPOH-UHFFFAOYSA-N 208.261 1.768 0 40 BDAB CC(C)C(=O)N1CCC(C(=O)NC2CC2)CC1 32909184 HCOHUKLCSXROAA-UHFFFAOYSA-N 238.331 1.160 0 40 BDAB CCOC(=O)N[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 3846008 ZPRXYQLZYUPPGR-PRFIWBCESA-N 241.331 1.918 0 40 BDAB biogenic O=c1[nH]cnc2c1C[C@H](Cc1ccccc1)NC2 78369047 UIEKIKYVLQQNCB-NSHDSACASA-N 241.294 1.027 0 40 BDAB O=C(Nc1ccc(F)cc1)c1c[nH]ccc1=O 22073308 PNEJOOLGFLJBGX-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB C=CC(=O)N1CCN(c2ccccc2F)CC1 36334634 RZAFKZDZEDQKPQ-UHFFFAOYSA-N 234.274 1.660 0 40 BDAB CC(C)N(CCO)[C@H](C)c1ccccn1 79421741 YFGBJFKWCOZWES-LLVKDONJSA-N 208.305 1.845 0 40 BDAB O=C(CN1CCCC1=O)NC1CCCCC1 32726887 NTBSSKQTAYUIAO-UHFFFAOYSA-N 224.304 1.058 0 40 BDAB CC(C)(C)OC(=O)NCCCC[C@@H](O)C(=O)O 34345122 NKQWPQYVVKUEPV-MRVPVSSYSA-N 247.291 1.127 0 40 BDAB COCCN1CC[C@@H](Cc2ccc(C)cn2)C1 72381573 MYHSIINILPTVAP-ZDUSSCGKSA-N 234.343 1.901 0 40 BDAB Cc1cc(Cl)cc(=O)n1C[C@@H]1CCCO1 217582346 FCYALFFBJOJYNM-JTQLQIEISA-N 227.691 1.989 0 40 BDAB CCCNc1c(Cl)cncc1S(N)(=O)=O 72210702 YRRAXCXJLRGQNR-UHFFFAOYSA-N 249.723 1.204 0 40 BDAB COc1ncc([C@@H]2CCCN2C=O)cc1C 72217708 MIVQMRSFCFRPIC-NSHDSACASA-N 220.272 1.692 0 40 BDAB COc1ccc(C(=O)O)cc1-n1cccc1C=O 223744282 JWVDMNOTTMWSRK-UHFFFAOYSA-N 245.234 1.997 0 40 BDAB COc1ccccc1-n1cnc2cncnc21 199808930 IBJLQJRZSFPMKB-UHFFFAOYSA-N 226.239 1.824 0 40 BDAB Cc1cc(CNCc2cnn(C)c2C)n(C)n1 226383545 GIOCTRFNZLTWJE-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB COc1ccc2[nH]cc(C(C)=O)c(=O)c2c1 40176322 FSSNYIXUPYXHGA-UHFFFAOYSA-N 217.224 1.739 0 40 BDAB CC[C@H](C)OC(=O)N[C@]1(C)CCS(=O)(=O)C1 40166675 QKPFMLAXPPDDCD-WCBMZHEXSA-N 249.332 1.088 0 40 BDAB Cn1nc(Br)c2cncnc21 84324428 LSMOOXKFGWWSOF-UHFFFAOYSA-N 213.038 1.126 0 40 BDAB CC(C)N1CCCN(Cc2cccn2C)CC1 96489406 ZKODLTWRMIIBIO-UHFFFAOYSA-N 235.375 1.941 0 40 BDAB CCOC(=O)[C@@H]1CS[C@@H](c2ccccn2)N1 98072858 XJZDATDWHBOUKD-UWVGGRQHSA-N 238.312 1.348 0 40 BDAB O=C(O)c1cncn1-c1cccc(F)c1 98214079 WMYSNYDZINNUJD-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CO[C@@H](CNS(C)(=O)=O)c1cccc(F)c1 96388353 FHOROSDKNOLUDH-JTQLQIEISA-N 247.291 1.062 0 40 BDAB c1ccc([C@@H](c2ccccn2)c2nnn[nH]2)cc1 95238740 FIPKXPJXJKWAQI-LBPRGKRZSA-N 237.266 1.775 0 40 BDAB Cc1cc(C)n(Cc2ccc(C(=O)N(C)C)o2)n1 95393892 QCGKAEXVKHPJDU-UHFFFAOYSA-N 247.298 1.843 0 40 BDAB CCONC(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 251687096 OKXWVSHSKKXCNY-RBXMUDONSA-N 210.277 1.282 0 40 BDAB c1c[nH]c(CN2CCC[C@H](Cc3cc[nH]n3)C2)n1 257250032 JKSMQFPVMXFBPS-LLVKDONJSA-N 245.330 1.588 0 40 BDAB CNc1nn(-c2ccc(C)cc2C)nc1C(=O)O 256046967 JJDCTVJKCFOROM-UHFFFAOYSA-N 246.270 1.624 0 40 BDAB Cc1ccccc1[C@@H](C)NC(=O)[C@@H](C)N 40430849 QHESFWGARJPJSQ-NXEZZACHSA-N 206.289 1.519 0 40 BDAB CCn1ncc2c1C[C@H](C(=O)OC)CCC2 575425821 XJSGBLUJQYYTNC-SECBINFHSA-N 222.288 1.571 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1 18174033 GEEQTMLQWGZUHS-JTQLQIEISA-N 249.314 1.641 0 40 BDAB N[C@@]12C[C@H]1CN(Cc1ccc(Cl)cc1)C2 247644633 JPHUSGKNGDHGDL-CMPLNLGQSA-N 222.719 1.873 0 40 BDAB C[C@H]1CCCC[C@H]1N(C)CC1OCCO1 97103345 ABSSMBVWABRUMG-WDEREUQCSA-N 213.321 1.870 0 40 BDAB C[C@](NC(=O)C1[C@H]2CCC[C@H]12)(C(=O)O)C1CC1 101737644 KQIIUROGHFEGSD-MWODSPESSA-N 237.299 1.402 0 40 BDAB OC[C@H]1CCCN(c2cncc(Cl)n2)C1 40481373 OZUCVUBPSYYWCX-QMMMGPOBSA-N 227.695 1.339 0 40 BDAB N[C@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O 40449805 CFBVGSWSOJBYGC-PWSUYJOCSA-N 239.702 1.608 0 40 BDAB in-vitro CCN(CC)C(=O)Cc1cn2ccccc2n1 41292143 ZUSCANWXSMBUJX-UHFFFAOYSA-N 231.299 1.745 0 40 BDAB Nc1cccc(F)c1S(=O)(=O)C(F)(F)F 604221691 VTTPXVLTHADMPT-UHFFFAOYSA-N 243.181 1.701 0 40 BDAB CO[C@@H](CCSC)CNC(=O)c1ccco1 1775968159 LBXHAXWRKGSRKU-VIFPVBQESA-N 243.328 1.778 0 40 BDAB COC(=O)[C@H](C)OC(=O)OCC(C)C 5715939 MWMJDIFBQHWFPF-ZETCQYMHSA-N 204.222 1.357 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)NCc1ccccn1 11805474 SBCMBPWGCXAFCF-ONGXEEELSA-N 221.304 1.071 0 40 BDAB Cc1cc(N)ccc1N1CCCS1(=O)=O 11847685 TYIQKZTZDRTVKZ-UHFFFAOYSA-N 226.301 1.117 0 40 BDAB CS(=O)(=O)NCc1cccc(Cl)c1 14225337 OAFFUKYCLITFRH-UHFFFAOYSA-N 219.693 1.389 0 40 BDAB CCN1CCC(NCC(F)(F)F)CC1 19477785 GDFKUTJASUAJPL-UHFFFAOYSA-N 210.243 1.623 0 40 BDAB CCONC(=O)NC1CCC(OC(C)C)CC1 164638404 VZQSHZPIYRPKCJ-UHFFFAOYSA-N 244.335 1.973 0 40 BDAB Nc1cc(Cl)ccc1N1C(=O)CCC1=O 408303 JGLKHNMXDGAHAX-UHFFFAOYSA-N 224.647 1.576 0 40 BDAB CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)O 19435823 HKMOXOCWLLDWTN-IPWDFOCMSA-N 229.301 1.329 0 40 BDAB in-vitro CCONC(=O)CSc1ccc(OC)cc1 11056965 SOYXCNZLCNYDOJ-UHFFFAOYSA-N 241.312 1.855 0 40 BDAB CCNC(=O)N1CCc2ccccc2C1 16681692 AWZNTVDWXYUVRE-UHFFFAOYSA-N 204.273 1.774 0 40 BDAB C[C@@](N)(CCOCc1ccccc1)C(=O)O 1668259 IZIYYCDYCMAKSL-GFCCVEGCSA-N 223.272 1.395 0 40 BDAB CNC(=O)NC(=O)CNc1ccc(Cl)cc1 9949810 NCEOQSMOLLBQEA-UHFFFAOYSA-N 241.678 1.208 0 40 BDAB CC(C)N1CCN(c2ccccc2O)CC1 12537775 HOMIQJIHTCVJJX-UHFFFAOYSA-N 220.316 1.923 0 40 BDAB CCOC(=O)c1c(SCC)nc(=O)[nH]c1C 4317550 DFNAIJMFXZWIBU-UHFFFAOYSA-N 242.300 1.367 0 40 BDAB FC(F)(F)COc1nccn2nccc12 585651692 GMAVHCRMRPTJNR-UHFFFAOYSA-N 217.150 1.670 0 40 BDAB Cc1cc(C(=O)O)nn1-c1ccccn1 75642 RUCYPGJTZPSUSL-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro CC[C@H](C)NC(=O)CSc1nccn1C 20171241 NCKCPBRRWKDTMQ-QMMMGPOBSA-N 227.333 1.427 0 40 BDAB NCCCc1nc(-c2ccncc2)no1 20268709 JBDUHASFKTZIII-UHFFFAOYSA-N 204.233 1.023 0 40 BDAB COCCOCC(=O)N[C@H]1CCC[C@@H](C)C1 40498919 ZDJNDSNOWOFKTB-MNOVXSKESA-N 229.320 1.344 0 40 BDAB Cn1cc(/C=C/C(=O)NC(C)(C)C)cn1 40461232 KMLSUTVRIZCACR-AATRIKPKSA-N 207.277 1.348 0 40 BDAB CC(=O)COC(=O)c1ccc(C)c(NC(C)=O)c1 482390 DHBLJVPDJQYHIR-UHFFFAOYSA-N 249.266 1.699 0 40 BDAB COC(=O)n1nc(C)c(Br)c1C 138603 OZRMNEUJJSSSGZ-UHFFFAOYSA-N 233.065 1.877 0 40 BDAB O=c1nc(Nc2cc(Cl)ccc2O)cn[nH]1 11991006 CIZAWZDARAIRRJ-UHFFFAOYSA-N 238.634 1.268 0 40 BDAB COC(=O)c1c(C)cc(C)c(C(C)=O)c1O 1662590 BKADTSVUOBTGLD-UHFFFAOYSA-N 222.240 1.998 0 40 BDAB C[C@@H](C(N)=O)N1CC[C@H](c2cccc(F)c2)C1 78516524 HIAJEVGYKSIRLP-ONGXEEELSA-N 236.290 1.489 0 40 BDAB CN(CC1CCC1)C(=O)c1ccc2nncn2c1 78614856 OPSWGFJMRCVRDC-UHFFFAOYSA-N 244.298 1.601 0 40 BDAB CCS[C@H]1CCCCN(S(C)(=O)=O)C1 78650884 UMOLERYJDNZFHH-VIFPVBQESA-N 237.390 1.554 0 40 BDAB COCCNC(=O)CCc1ccccc1 3093803 YTSGNUGVOUPDJH-UHFFFAOYSA-N 207.273 1.382 0 40 BDAB COc1cccc(NC(=O)CSCCO)c1 7198224 KMQDDRPNSQENPQ-UHFFFAOYSA-N 241.312 1.359 0 40 BDAB C[C@@H]1CC(N)=NN1c1ccc(Cl)cn1 22995865 UVBPMYBQHDMKKL-ZCFIWIBFSA-N 210.668 1.606 0 40 BDAB in-vitro Nc1ccccc1-n1ccc(C(=O)O)n1 12396838 VMDOKQUNFAZHRI-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB in-vitro CN(C)C1(CNC(=O)[C@H]2CCCO2)CCCC1 42762529 FBONJEHGWFPZKO-LLVKDONJSA-N 240.347 1.156 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1cccc(Cl)c1 56958664 BJGWYFRCQPUPCO-UWVGGRQHSA-N 225.675 1.728 0 40 BDAB O=C1C[C@H]2[C@@H]3C[C@@H]4[C@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107443 HDTKMGBYRIALAC-NCJSXPSXSA-N 220.268 1.221 0 40 BDAB O=C(NC1CC1)c1cncn1-c1ccccc1 12544309 FRJFANLFTSGREN-UHFFFAOYSA-N 227.267 1.765 0 40 BDAB CC(C)CNCc1cnc(N2CCCC2)nc1 54856569 GWAIAXUJANSACU-UHFFFAOYSA-N 234.347 1.822 0 40 BDAB CC(=O)N[C@@H](C(=O)O)c1ccc(F)c(C)c1 82525518 RSTRSGPYIINOTA-SNVBAGLBSA-N 225.219 1.396 0 40 BDAB CCOC(=O)c1cnc2ncccc2c1 115055678 JFWURCREFDQUTD-UHFFFAOYSA-N 202.213 1.807 0 40 BDAB CNC(=O)CCCc1nc(C(C)C)no1 58305995 GPJIXSMDYOTELQ-UHFFFAOYSA-N 211.265 1.262 0 40 BDAB C[C@H](NC(=O)COC(=O)C1CC1)c1ccccc1 3392906 AMKJEZYFKMQSEF-JTQLQIEISA-N 247.294 1.817 0 40 BDAB Cc1nc[nH]c(=O)c1CN1CCCCC1 62701985 OEDBTGYSWSJWGD-UHFFFAOYSA-N 207.277 1.064 0 40 BDAB CCCOC(=O)CCNC(=O)[C@@H]1C[C@@H]1C 58704265 JGCAQPOGHZUQHZ-DTWKUNHWSA-N 213.277 1.102 0 40 BDAB CCc1nc(CN2CCCNCC2)cs1 36946332 LQTZNJXBZGPXRF-UHFFFAOYSA-N 225.361 1.501 0 40 BDAB in-vitro CC(=O)Nc1ccc(CNC(=O)[C@@H]2C[C@H]2C)cc1 12886515 RPNNOUFGGAWZCX-NOZJJQNGSA-N 246.310 1.917 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccc(F)cc1 12895668 PAMLBWCDDULYKS-ZETCQYMHSA-N 212.224 1.328 0 40 BDAB Cc1ccc(O)c(C(=O)N2CCCC2)c1 12926038 SXRZNXLFPMTBOP-UHFFFAOYSA-N 205.257 1.937 0 40 BDAB Nc1ccc2cc(S(=O)(=O)O)ccc2c1N 62722558 BJQLQQQSIFHVLZ-UHFFFAOYSA-N 238.268 1.251 0 40 BDAB N[C@@H](CN1CCCC1=O)c1ccccc1 19254766 VUIBEGUIHTWDKC-NSHDSACASA-N 204.273 1.309 0 40 BDAB in-vitro CC[C@H](N)CCNC(=O)OC(C)(C)C 39952155 NMZBDDOBSIZYCI-QMMMGPOBSA-N 202.298 1.639 0 40 BDAB CCO[C@H]1C[C@H](NS(C)(=O)=O)C1(CC)CC 96454070 LNGAQCLZOPDWSX-UWVGGRQHSA-N 249.376 1.519 0 40 BDAB COCCN1CCC(=O)[C@@H]2CCCC[C@@H]21 4687082 BPIVSDRLPPGKPW-MNOVXSKESA-N 211.305 1.466 0 40 BDAB N=C1C(=O)OC[C@@H]1c1cc(Cl)ccc1N 4649586 GVXWQGPNNLDGAF-SSDOTTSWSA-N 224.647 1.582 0 40 BDAB Cc1cc(NC(=O)CN2CCC(C)CC2)on1 14901489 OJQKDXUXBDQYNB-UHFFFAOYSA-N 237.303 1.653 0 40 BDAB Cc1ccsc1C(=O)N1CCC[C@H]1C(=O)O 19517300 COCCYWSZNGLURT-QMMMGPOBSA-N 239.296 1.746 0 40 BDAB CC(C)NC(=O)Nc1ccccc1C(=O)O 6939624 LEBQZCAMYFCNFJ-UHFFFAOYSA-N 222.244 1.915 0 40 BDAB in-vitro C[C@H](C(=O)O)N(C)C(=O)[C@@H]1Cc2ccccc21 90983172 AFYOLQFQZCPNPH-LDYMZIIASA-N 233.267 1.258 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCCn1cccn1 16957988 PUUIDFIAVOIXOW-NXEZZACHSA-N 207.277 1.045 0 40 BDAB CN1CCO[C@H](CNC/C=C/c2ccccc2)C1 69384200 JNMSFESNXSOUHX-SBJJXXPASA-N 246.354 1.620 0 40 BDAB Cc1csc(CCN2CCOC2=O)n1 71915828 HOSJJDASXDQTBS-UHFFFAOYSA-N 212.274 1.446 0 40 BDAB Cc1nn(C)c2ncc(CN[C@@H]3CCOC3)cc12 95015622 RVINFKBOSMQWAN-LLVKDONJSA-N 246.314 1.155 0 40 BDAB O=C1C=CC(=O)N1CCCC(F)(F)F 98095570 VBMVZSXAGLVARJ-UHFFFAOYSA-N 207.151 1.254 0 40 BDAB in-vitro O=C(C[C@H]1CCCO1)Nc1cccc(C(=O)O)c1 95949659 PJFJHMRLHMPKPF-LLVKDONJSA-N 249.266 1.892 0 40 BDAB Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1 9954681 LHRIIGLRPGBVHB-UHFFFAOYSA-N 228.251 1.936 0 40 BDAB COC(=O)C[C@H](NC(=O)C1CC=CC1)C1CC1 89400582 ABOODGLLPSLSCZ-NSHDSACASA-N 237.299 1.411 0 40 BDAB CCc1[nH]nc(NC(=O)NC2CC2)c1C 75139075 RNCFFBALVJPVIS-UHFFFAOYSA-N 208.265 1.564 0 40 BDAB CCOc1ccc([C@@H]2CNC(=O)C2)cc1OC 60067841 VDRLVVYETISUEM-JTQLQIEISA-N 235.283 1.697 0 40 BDAB CCNC(=O)c1cc2ccc(OC)cc2oc1=O 33809369 XETGHDRGXIXSBG-UHFFFAOYSA-N 247.250 1.551 0 40 BDAB Cc1ccc(OCC(=O)O)c(NC=O)c1 217372763 ZBQOUAYHMRQBAL-UHFFFAOYSA-N 209.201 1.027 0 40 BDAB O=C1O[C@H](OC(=O)C(F)(F)F)c2ccccc21 3847896 XFGMGZZLXVVHPB-MRVPVSSYSA-N 246.140 1.961 0 40 BDAB biogenic O=C(Cn1nnc2ccccc21)Nc1ccon1 32611647 CTOBPRQXWWTHAQ-UHFFFAOYSA-N 243.226 1.058 0 40 BDAB CC(C)NC(=O)CN1C[C@@H](C)C[C@@H](C)C1 32652054 MEIFIRYMCCHMPB-PHIMTYICSA-N 212.337 1.489 0 40 BDAB CC[C@@H](C(=O)O)n1cc(C(F)(F)F)cn1 78720879 HBFRAOLJOWBGMC-LURJTMIESA-N 222.166 1.938 0 40 BDAB CCn1ccc2nc(C)c(C(=O)OC)cc2c1=O 38784131 PBRBTFYFQIXXGO-UHFFFAOYSA-N 246.266 1.511 0 40 BDAB Cc1ccccc1CNC(=O)C1CCN(C)CC1 74707311 ORYBWZFYDIFWOO-UHFFFAOYSA-N 246.354 1.953 0 40 BDAB CCc1noc([C@H](C)N2CCN(CC)CC2)n1 44265683 DYMQXFGMVRWXOL-JTQLQIEISA-N 238.335 1.331 0 40 BDAB O=C(O)c1cc(=O)[nH]n1-c1ccc(F)cc1 213444664 ZLBXYVVHIYQZAJ-UHFFFAOYSA-N 222.175 1.003 0 40 BDAB O=c1cc2n(cc1O)[C@@H]1CCCC[C@H]1NC2 40164033 OYXZENZTYWZNNE-NXEZZACHSA-N 220.272 1.141 0 40 BDAB COC(=O)c1ccccc1O[C@H]1CCCNC1 42775619 HZTVEKKBFZDCCE-JTQLQIEISA-N 235.283 1.604 0 40 BDAB CS(=O)(=O)c1c(F)cc(O)cc1F 224681140 WDRCYJILHDVIJR-UHFFFAOYSA-N 208.185 1.074 0 40 BDAB C[C@H]1CN(C(=O)c2ccsc2)[C@@H](C)CO1 45447548 HQXBNXVUMMWQHX-IUCAKERBSA-N 225.313 1.998 0 40 BDAB NC(=O)c1cc(N)ccc1NCc1ccccc1 41080211 RONVMGMVWPTVQJ-UHFFFAOYSA-N 241.294 1.980 0 40 BDAB Cc1cc(F)ccc1NC(=O)C(=O)NC1CC1 42646199 UCPHEMNZDALOPM-UHFFFAOYSA-N 236.246 1.351 0 40 BDAB O=C(O)c1cnn(-c2ccc(Cl)cn2)n1 89261666 XWPRMXZOWSUNIS-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB C[C@H]1CN(C)CC[C@@H]1N1CCC(C(=O)O)CC1 40447962 XLGKQQPFLTVXDD-JQWIXIFHSA-N 240.347 1.123 0 40 BDAB C[C@@H](O)CN1CCC[C@H]([C@@H]2CCCN2C)C1 95097502 QQVNFJUUBWYODO-AGIUHOORSA-N 226.364 1.173 0 40 BDAB CN(C)C(=O)c1cc(Br)cnc1F 90413156 GVCREZJBWVGSHY-UHFFFAOYSA-N 247.067 1.685 0 40 BDAB CC[C@@H](C(=O)O)C1CN(C(=O)OC(C)(C)C)C1 96878206 LEEYCUURZBGUFT-SECBINFHSA-N 243.303 1.964 0 40 BDAB CC(C)n1nc(CN2CCCC2=O)c2c1CNC2 96259181 IQLGRZYHRPTILP-UHFFFAOYSA-N 248.330 1.190 0 40 BDAB CCOC(=O)C(=O)c1ccccc1OCC 95730592 XONSWJYCJYTGHZ-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB COc1cc(OC2CCNCC2)ccn1 95483684 NYXYXOQKAFVGJJ-UHFFFAOYSA-N 208.261 1.221 0 40 BDAB c1c[nH]c(-c2nccnc2C2CCNCC2)n1 257341482 ZKNMDXHWCZKDQG-UHFFFAOYSA-N 229.287 1.334 0 40 BDAB CCOC(=O)c1nccc2nn(C)cc12 259813386 LOVKJQQOHCZVJF-UHFFFAOYSA-N 205.217 1.145 0 40 BDAB CC1(CN2CCCn3nncc3C2)CC1 895755697 MHASEBCJMRLCTR-UHFFFAOYSA-N 206.293 1.284 0 40 BDAB NC[C@H](Cc1c[nH]c2ccccc12)C(=O)O 44544883 DCANZKNKGZKOKH-QMMMGPOBSA-N 218.256 1.370 0 40 BDAB CCOC(=O)c1cc(C)c(OC)nc1OC 888086806 OWXVVRDXMSQDOL-UHFFFAOYSA-N 225.244 1.584 0 40 BDAB O=C1NCCC[C@H]1Nc1cnc2ccccc2n1 49491259 ASUBQGYEMVKARY-LLVKDONJSA-N 242.282 1.320 0 40 BDAB COC1CCN([C@@H]2CCCC[C@@H]2N)CC1 37266111 MUSCNOITVGNPJL-NWDGAFQWSA-N 212.337 1.367 0 40 BDAB in-vitro NC1CCC(n2nc(C3CC3)ccc2=O)CC1 1776008409 CYKMNNIGOYSQQR-UHFFFAOYSA-N 233.315 1.563 0 40 BDAB CN1CCc2c([nH]c3ccccc23)[C@H]1C(=O)O 84783820 RLEMDLBASZTIIE-LBPRGKRZSA-N 230.267 1.782 0 40 BDAB C[C@@H](CCNS(C)(=O)=O)c1ccccc1 41341804 GRVIAQOMBKEDTA-JTQLQIEISA-N 227.329 1.729 0 40 BDAB CN(C[C@H]1COCCO1)c1nc2ccccc2o1 664338093 DVXOBCOUURPNPG-JTQLQIEISA-N 248.282 1.679 0 40 BDAB Cc1ccnc(OC[C@@H]2CCCCN2C)n1 585651433 MIQHWDFNRNQJRU-NSHDSACASA-N 221.304 1.648 0 40 BDAB Cc1ccc(N2CCCNC(=O)C2)cc1 32627274 QHNCJVYCUMBAPI-UHFFFAOYSA-N 204.273 1.321 0 40 BDAB in-vitro CN(C)C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CN(C)C 5179423 DXCLHMIULSJBIZ-RNJOBUHISA-N 208.349 1.548 0 40 BDAB Cc1cc(C)c2c(n1)oc1c(NN)ncnc12 5793293 HPKUJGOXZOAANN-UHFFFAOYSA-N 229.243 1.673 0 40 BDAB O=C(Nc1nc2c(s1)CNCC2)c1ccco1 19681353 ZUZHQUFPBNWUFV-UHFFFAOYSA-N 249.295 1.634 0 40 BDAB CCn1cnnc1CNc1nc(C(C)C)no1 158208501 TZXOGXCKPGVVIU-UHFFFAOYSA-N 236.279 1.417 0 40 BDAB CCC[C@H](NC[C@H]1CCCO1)C(=O)O 22122730 RIBWVDGLRPORIM-BDAKNGLRSA-N 201.266 1.008 0 40 BDAB O=C(O)[C@]12C[C@H]3C[C@H](C[C@](C(=O)O)(C3)C1)C2 1857775448 PAVQGHWQOQZQEH-IVQVNHIISA-N 224.256 1.742 0 40 BDAB CCOC(=O)c1c(C)noc1Br 26506559 AINLNLOATKLFMW-UHFFFAOYSA-N 234.049 1.922 0 40 BDAB c1cc([C@@H]2CCNC2)nc(Nc2nccs2)n1 2037834803 QUYMXVMWWCPNBI-MRVPVSSYSA-N 247.327 1.754 0 40 BDAB Cc1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1 40475841 JCGBDHDEOULXQC-LBPRGKRZSA-N 244.294 1.922 0 40 BDAB Cn1cccc1CN[C@@H]1c2ccccc2C[C@H]1O 95409667 NHUWSKOLNMMLEN-HUUCEWRRSA-N 242.322 1.773 0 40 BDAB CC(C)CNC(=O)c1cc(C2CC2)[nH]n1 40062830 IYHOQYDOXKHANH-UHFFFAOYSA-N 207.277 1.673 0 40 BDAB O=C(CC(=O)C(F)(F)F)c1nccs1 100063413 RABBUDYHJFHMOA-UHFFFAOYSA-N 223.175 1.847 0 40 BDAB in-vitro 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0 40 BDAB COCCOc1ccsc1C(=O)O 70994404 OTINDRTUPWDUQC-UHFFFAOYSA-N 202.231 1.472 0 40 BDAB COC[C@H](C)NC(=S)Nc1nccc(C)n1 225175327 HRNZBOQOAXALTK-QMMMGPOBSA-N 240.332 1.106 0 40 BDAB c1ccn(-c2cnn(Cc3ccon3)c2)c1 81080962 RAHHPSTYPSBVAB-UHFFFAOYSA-N 214.228 1.710 0 40 BDAB C[C@@H]1[C@H](N)C(=O)N1c1ccc(Cl)cc1 225776369 AJYLZROFYYOHFL-MUWHJKNJSA-N 210.664 1.402 0 40 BDAB CC(=O)Cn1cc(Br)ccc1=O 48484317 OHBXDSMXGOYFOC-UHFFFAOYSA-N 230.061 1.200 0 40 BDAB CO[C@@](C)(C(=O)Nc1nnc[nH]1)c1ccccc1 225410660 BSTVAQGMRCRKQB-GFCCVEGCSA-N 246.270 1.305 0 40 BDAB CCCN(C)C[C@@H]1CCN(C(=O)NCC)C1 96431344 UIBLEHXXRXSISS-NSHDSACASA-N 227.352 1.380 0 40 BDAB CC[C@@H](C)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 96182411 DIQNSVREYBENEC-UPJWGTAASA-N 246.358 1.643 0 40 BDAB CCO[C@H](Cc1ccccc1)N1CCNCC1 95887342 FWVMRBIZUKGBTN-CQSZACIVSA-N 234.343 1.497 0 40 BDAB CCOC[C@H]1CN(CC2CC2)Cc2cnn(C)c21 96060093 SONKXFUNRVFJMJ-CYBMUJFWSA-N 249.358 1.766 0 40 BDAB Nc1nn([C@@H]2CCCCO2)c2cccnc12 95631155 AAXRPEKVTDJXGX-VIFPVBQESA-N 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C[C@H](N[C@@H]1C=Cc2ccccc21)C(=O)O 8730575 MZUXYZHYULTQIT-GZMMTYOYSA-N 203.241 1.817 0 40 BDAB Cc1cc(C(=O)NC[C@H](C)C(=O)O)c(C)s1 54333253 BSAGFXQOBNEBKK-LURJTMIESA-N 241.312 1.815 0 40 BDAB CCOC(=O)[C@@H](C)NC(=O)C(C)(C)CC 54403906 DBVMCBKTHDWGHS-MRVPVSSYSA-N 215.293 1.490 0 40 BDAB COCCCNCCc1ccc(OC)cc1 37495811 RAGCLSQXQBQFRG-UHFFFAOYSA-N 223.316 1.864 0 40 BDAB in-vitro O=C(O[C@H]1CCNC1)c1cc(Cl)ccn1 42768400 GUKFKWUQTOQFTR-QMMMGPOBSA-N 226.663 1.254 0 40 BDAB CCOC(=O)[C@@H](Cc1ccccc1)NC 34239734 YFCBBIWXYBRHCL-LLVKDONJSA-N 207.273 1.380 0 40 BDAB in-vitro COc1ccc(C[C@H]2COC(=O)C2)cc1 34568929 YGCMWCWWGSFPLE-SNVBAGLBSA-N 206.241 1.801 0 40 BDAB Cc1nn(-c2ccc(N)cn2)c(C)c1C(=O)O 1390087 OLSABHHNKSEXBM-UHFFFAOYSA-N 232.243 1.165 0 40 BDAB CCCCC[C@H]1N[C@@H](C(=O)O)CS1 1567149 YAHGGWNXWOIXJD-SFYZADRCSA-N 203.307 1.682 0 40 BDAB in-vitro Cc1cccc2c(=O)c(C(=O)O)cn(C)c12 1735137 DUWPUOLXHAPRIG-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB COc1ccccc1[C@H]1CCC(=O)NC1 57493024 AGWGVWHJSGTELP-VIFPVBQESA-N 205.257 1.689 0 40 BDAB O[C@H]1C[C@H]2c3ccccc3[C@H]1c1cccc[n+]12 104137533 CEHXFVIZASBKFQ-KKUMJFAQSA-N 224.283 1.773 0 40 BDAB O=c1ccc2cc(-n3cnnc3)ccc2o1 57328108 CMEMEYRLTWCCHJ-UHFFFAOYSA-N 213.196 1.374 0 40 BDAB NC(=O)[C@H]1CCCN(C(=O)c2ccsc2)C1 44868919 SYTRIAXZIDTKFV-QMMMGPOBSA-N 238.312 1.086 0 40 BDAB O=C(CC1CCCC1)NC[C@@H]1CCCO1 58299653 NEWDTDRCEPRVLY-NSHDSACASA-N 211.305 1.862 0 40 BDAB O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncnn4)(C3)C1)C2 100498760 HBNIPLONHFFQIY-CDJYRKNRSA-N 248.286 1.053 0 40 BDAB CCN(CC)Cc1ccc(C(=O)NC)o1 58401820 LNBBMOHBNKSLFK-UHFFFAOYSA-N 210.277 1.481 0 40 BDAB O=C(COc1ccccc1O)Nc1ccccn1 28294523 MYOFNGAWWRHAOY-UHFFFAOYSA-N 244.250 1.805 0 40 BDAB COCCNC(=O)CCc1ccc(C)cc1 10332710 QOUUNRVBQGTZTE-UHFFFAOYSA-N 221.300 1.690 0 40 BDAB O=C(O)c1cc2c3c(c1)CCN3C(=O)CC2 11730046 JJKGKXLBHLRFGI-UHFFFAOYSA-N 217.224 1.220 0 40 BDAB O=C(CC1(C(=O)O)CCCC1)NC1CC1 4206885 OTGXRCJLUXOFHD-UHFFFAOYSA-N 211.261 1.300 0 40 BDAB in-vitro OC1(CNc2cncc(Cl)n2)CCOCC1 83119595 LHHOPXDJROZHMI-UHFFFAOYSA-N 243.694 1.083 0 40 BDAB N=c1ccn(C/C=C/Cn2ccc(=N)cc2)cc1 409415811 VIXACWFLBMLRBL-OWOJBTEDSA-N 240.310 1.505 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)N1CCCCC1 4700422 UVLUTFPNPMQNQB-SECBINFHSA-N 213.277 1.500 0 40 BDAB O=C(O)c1ccn(Cc2ccccc2F)n1 5771964 XYKSOXSKUCWSKD-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CC(C)C[C@@H](C)CC(=O)NCC(=O)N(C)C 67793885 PUIDAHKIXTWQJN-SNVBAGLBSA-N 228.336 1.263 0 40 BDAB CC(C)CNC(=O)c1cc(=O)[nH]c2ccccc12 15980340 RPWAODCRROUHHL-UHFFFAOYSA-N 244.294 1.914 0 40 BDAB C[C@H]1CCCN(Cn2nc3ccccn3c2=O)C1 9724906 OHZAHZXGZZFVOX-NSHDSACASA-N 246.314 1.185 0 40 BDAB CN(CC(=O)NC[C@H]1CCCO1)c1ccccc1 16334494 OIJTXOJYGSOPEP-CYBMUJFWSA-N 248.326 1.418 0 40 BDAB C[C@@H]1[C@H](CN)CN1C(=O)OCc1ccccc1 307044023 VTLDGCVQKVXSDD-ZYHUDNBSSA-N 234.299 1.602 0 40 BDAB C[C@H](O)[C@@H]1CCCCN1C(=O)c1ccc[nH]1 82277558 IIUDEPFUIBPOMH-ONGXEEELSA-N 222.288 1.390 0 40 BDAB CCn1nccc1CN(C)C(=O)C1CCC1 28219213 JEKFWDXVPHOGIX-UHFFFAOYSA-N 221.304 1.662 0 40 BDAB O=c1cc(N2CCC[C@@H](O)C2)c2ccccc2o1 8716866 ROYAAQYNIMEBTE-SNVBAGLBSA-N 245.278 1.754 0 40 BDAB C[C@@H](C(=O)Nc1cnccn1)C1CCOCC1 97146391 GTJWRRCRMXRIRS-SECBINFHSA-N 235.287 1.478 0 40 BDAB Cc1noc(C)c1NC(=O)NCC(F)F 72941904 MVBXPCIPBKAWGG-UHFFFAOYSA-N 219.191 1.678 0 40 BDAB NNc1ncc(Br)cc1F 95830496 GOJACKNGUWSTLZ-UHFFFAOYSA-N 206.018 1.269 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(OC)c(N)c1 20155894 VCZZTZGSOPMXPC-QMMMGPOBSA-N 222.288 1.806 0 40 BDAB Cc1c[nH]/c(=N/C(=O)CC2(O)CCCCC2)[nH]1 89506298 ZPEJVLSLKOPACP-UHFFFAOYSA-N 237.303 1.164 0 40 BDAB CCn1nccc1CNC(=O)CC(C)C 28219564 GADSQWZWYWRSEX-UHFFFAOYSA-N 209.293 1.565 0 40 BDAB CN(C)C(=O)CNCc1ccc(Cl)cc1 20210006 HGEBBBCUBHRWEJ-UHFFFAOYSA-N 226.707 1.518 0 40 BDAB CC(C)C[C@H](CO)N[C@@H]1CCCSC1 61589023 AWMFTCXRALPUQR-GHMZBOCLSA-N 217.378 1.879 0 40 BDAB CSc1ccc(CNCC(=O)O)cc1 36722827 ILPGKKQLKUVMDB-UHFFFAOYSA-N 211.286 1.583 0 40 BDAB Cn1c(=O)c(/C=C/C(N)=O)cc2ccccc21 36625757 RYJNWQBCQXJZBF-VOTSOKGWSA-N 228.251 1.037 0 40 BDAB CC(C)[C@@H](CC[C@@H](C)C(=O)O)C(=O)O 3845741 PYGSKCQLRSKAOQ-HTQZYQBOSA-N 202.250 1.844 0 40 BDAB biogenic C[C@@H](C(=O)O)n1cc(-c2ccccc2)nn1 72155449 HOMUVOAVAJXUNT-QMMMGPOBSA-N 217.228 1.591 0 40 BDAB CN1CCC(c2n[nH]c3ncccc23)CC1 72381198 YXWOBUJGQGHXIW-UHFFFAOYSA-N 216.288 1.767 0 40 BDAB c1cnc(N2CCOCC2)c([C@H]2CCCCN2)c1 72216235 QTCZPIBEWSBKQO-CYBMUJFWSA-N 247.342 1.733 0 40 BDAB CC[C@@H](N)C(=O)N(CC)Cc1ccccc1 36871542 RHQLEROLIAZCET-GFCCVEGCSA-N 220.316 1.772 0 40 BDAB in-vitro CC(C)N(CC(=O)O)CC(=O)c1cccs1 79421911 UNEYFTHAYZYUAK-UHFFFAOYSA-N 241.312 1.726 0 40 BDAB C[C@H]1CCCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)C1 34926432 SOMJPPGYJWKMIA-IVZWLZJFSA-N 239.315 1.602 0 40 BDAB O=C(O)[C@H](c1ccncc1)N1CCCCC1 70453179 PLKDAEQFQNZXRH-NSHDSACASA-N 220.272 1.693 0 40 BDAB NC(=S)CS(=O)(=O)c1cccc(Cl)c1 44960003 LCBDTGBMTJETBR-UHFFFAOYSA-N 249.744 1.400 0 40 BDAB CCCNC(=O)C(C)(C)Br 41674647 SJKYDDOARDZZGK-UHFFFAOYSA-N 208.099 1.686 0 40 BDAB CC(C)(C)c1nn2c(c1C(=O)O)OCC2 225809506 QRIDVLLHJWGICM-UHFFFAOYSA-N 210.233 1.271 0 40 BDAB Cn1ccc2ncc(Br)nc21 82372924 YXRDOALENXVVQE-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB OCCCN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1 195534235 UZOSDLIXRVFDFT-MGPQQGTHSA-N 238.375 1.175 0 40 BDAB COC(=O)CNCc1ccc(Cl)cc1 84525370 OTCQSXAXCGEMTF-UHFFFAOYSA-N 213.664 1.603 0 40 BDAB O=C(Nc1cnc2ccnn2c1)c1cccnc1 225573828 RLLLWEQABLAGEN-UHFFFAOYSA-N 239.238 1.377 0 40 BDAB CNC(=O)c1sc(N)nc1C(F)(F)F 85397202 BWJGGVVZDPAEKU-UHFFFAOYSA-N 225.195 1.104 0 40 BDAB CCOC(=O)c1[nH]nc(OC)c1Br 96509305 DIQNQICXSFNYGP-UHFFFAOYSA-N 249.064 1.358 0 40 BDAB CC(C)c1noc(N[C@@H]2CCC(=O)N(C)C2)n1 96413755 GKOSFJGBGFUUPJ-MRVPVSSYSA-N 238.291 1.226 0 40 BDAB CN(C)C(=O)N1CCN(C)c2ncccc2C1 96060923 UCUZPGYDQSJWRJ-UHFFFAOYSA-N 234.303 1.015 0 40 BDAB CN(C)C(=O)[C@@H]1CCCCN1c1ncccc1N 95097834 IJWPMRZYQAMKAZ-NSHDSACASA-N 248.330 1.111 0 40 BDAB CCCN1C(=O)[C@]2(CCNC2)Cc2ccccc21 96157384 UTASCLKGZRQECC-OAHLLOKOSA-N 244.338 1.965 0 40 BDAB COCCN1CC[C@@H](OC)[C@@H]1Cc1ccccc1 96200065 HJOYELJWFYWHMX-LSDHHAIUSA-N 249.354 1.965 0 40 BDAB CC(=O)c1ccc(C(=O)N2CCC[C@@H]2CO)cc1 95443629 ZHNFPJPGQJEDCD-CYBMUJFWSA-N 247.294 1.486 0 40 BDAB NC1CCN(CC(=O)c2ccccc2)CC1 50158284 FVHGRVNPIGVYBJ-UHFFFAOYSA-N 218.300 1.292 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)/C=C(\C)C1CC1)C(=O)O 271921565 VSWHBPRBJSYMMN-KSUSILFISA-N 239.315 1.958 0 40 BDAB Cc1n[nH]cc1CNC[C@H](CC(C)C)N(C)C 36901689 INFZHULEPCGNGL-ZDUSSCGKSA-N 238.379 1.784 0 40 BDAB C[C@@H]1CCC[C@H]1N(CCS(C)(=O)=O)C1CC1 95457135 VLKWLIZUPIGMJR-ZYHUDNBSSA-N 245.388 1.684 0 40 BDAB CC(C)(C)OC(=O)NCCCCC[N+](=O)[O-] 169255859 NNSHIOILQULGBW-UHFFFAOYSA-N 232.280 1.958 0 40 BDAB COC(=O)C1(CN[C@@H](C)c2ccccn2)CC1 191179483 ZXTZKQDDCJSZDB-JTQLQIEISA-N 234.299 1.685 0 40 BDAB CC(=O)c1ccc(NC(=O)c2ncoc2C)nc1 95444916 NIVOLBYNTYCHNY-UHFFFAOYSA-N 245.238 1.833 0 40 BDAB CSC(C)(C)CNC(=O)NC1CCC1 96440008 ULRRLTHHWVCVDD-UHFFFAOYSA-N 216.350 1.980 0 40 BDAB COC(=O)[C@H]1C[C@H](c2ccccc2)CC1=O 26895515 TYZDGOORWBBDIX-QWRGUYRKSA-N 218.252 1.922 0 40 BDAB CN(C)CCCNC1CCSCC1 35120768 PFMZIUZLXQQRKA-UHFFFAOYSA-N 202.367 1.423 0 40 BDAB CC(C)(C)OC(=O)CCNC[C@@H]1CCCO1 5066399 PDRZELNRIGBAJE-JTQLQIEISA-N 229.320 1.487 0 40 BDAB C[C@@H](CCc1ccccc1)NC(=O)C(=O)O 13435975 SCFIIBPCOSGCLH-VIFPVBQESA-N 221.256 1.209 0 40 BDAB OCc1cccc(Br)c1O 16124444 VALKLYSDRYWQFI-UHFFFAOYSA-N 203.035 1.647 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1Cc1ccco1 18207750 FKTUVJLXWJRWPY-SKWLPYGWSA-N 243.262 1.587 0 40 BDAB CCOc1ccc(CNN)cc1OCC 19396385 PNMOKHAGCOUYPN-UHFFFAOYSA-N 210.277 1.447 0 40 BDAB CCN(C(C)=O)[C@H]1CNC2(CCCCC2)C1 205703160 KYCKSLKPRHTXRH-GFCCVEGCSA-N 224.348 1.920 0 40 BDAB NC[C@@](O)(c1ccccc1)C(F)(F)F 26500614 DKZXEFKUTNBVTE-MRVPVSSYSA-N 205.179 1.395 0 40 BDAB in-vitro CC(C)NS(=O)(=O)c1ccccc1F 7305921 MJQUGQKMTYLICQ-UHFFFAOYSA-N 217.265 1.512 0 40 BDAB CCCCCS(=O)(=O)N(CC)CC 1732377 VZDYFJPVAIPOID-UHFFFAOYSA-N 207.339 1.848 0 40 BDAB COCCNC(=O)Nc1ccc(F)cc1F 9113726 LXUBJFGLJHMYGQ-UHFFFAOYSA-N 230.214 1.733 0 40 BDAB Nc1cnc(-n2nccn2)c(C(F)(F)F)c1 328578668 RWISYPZSGXHJNJ-UHFFFAOYSA-N 229.165 1.263 0 40 BDAB CCc1cnc(N2C[C@H]3CCC[C@]3(CO)C2)nc1 1888843658 OIQVOXRSNBXCPN-TZMCWYRMSA-N 247.342 1.638 0 40 BDAB CCn1c(=O)n(CC)c2cc(NC=O)ccc21 8340188 XTNNCBSAPKHAMY-UHFFFAOYSA-N 233.271 1.411 0 40 BDAB OCCCN1CC[C@H](c2ccccc2)C1 50266833 MWGTWAJWUFGJQR-ZDUSSCGKSA-N 205.301 1.858 0 40 BDAB CN[C@@H](C)c1ccc(S(C)(=O)=O)cc1 20281158 UPFXBEQEVWAQCH-QMMMGPOBSA-N 213.302 1.371 0 40 BDAB in-vitro Cc1ccc(C(=O)N[C@H](C)Cn2cccn2)cn1 31399043 ZFHPLYPYBLVYAM-LLVKDONJSA-N 244.298 1.405 0 40 BDAB COc1ccccc1-c1nc(C(=O)O)c[nH]1 20444933 MHHIAPQGMVZIRV-UHFFFAOYSA-N 218.212 1.784 0 40 BDAB in-vitro O=C(NC[C@@H]1CCOC1)c1ccc2c(c1)OCO2 41375770 XPFVYKSYVFYLDO-VIFPVBQESA-N 249.266 1.182 0 40 BDAB O=c1[nH]c(=O)c2c3c(sc2[nH]1)CCCC3 150162 FLBUBMOKRJJLKX-UHFFFAOYSA-N 222.269 1.157 0 40 BDAB CN(Cc1ccccc1)C(=O)c1nccnc1N 8718850 LSNKPUXOPVWLHV-UHFFFAOYSA-N 242.282 1.331 0 40 BDAB CNCCCNC(=O)c1cc(C)ccc1F 52981197 JTURZYKDEJCICQ-UHFFFAOYSA-N 224.279 1.473 0 40 BDAB NC(=O)CSc1ccc2ccccc2n1 2484917 ORSZYGHOGLDTOF-UHFFFAOYSA-N 218.281 1.812 0 40 BDAB Cc1cc(C)nc(NC2=NC(=O)[C@H](C)S2)n1 502644 VXNUFCMWALFGIT-ZETCQYMHSA-N 236.300 1.523 0 40 BDAB CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)O 22146016 MRKWNSZYBWBVCJ-JTQLQIEISA-N 236.271 1.311 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC[C@H]1C(=O)O 41702048 OLAXDULTGCDONC-HTQZYQBOSA-N 227.260 1.540 0 40 BDAB N[C@H](C(=O)O)c1ccc2ncccc2c1 4202971 JPXYXBXZXMZGFY-JTQLQIEISA-N 202.213 1.319 0 40 BDAB CC(=O)NC(=S)Nc1ccccc1C(=O)O 6562854 GSXAPXUSEATSLR-UHFFFAOYSA-N 238.268 1.218 0 40 BDAB COCCCOCC[C@@H]1CCCNC1 42772101 IUODXMBACYHSIT-NSHDSACASA-N 201.310 1.429 0 40 BDAB Cc1ccc([C@@H](N)[C@@H](C)S(C)(=O)=O)cc1 54930020 CIGPVICRESLYOY-KOLCDFICSA-N 227.329 1.428 0 40 BDAB O=C(OCc1cn(-c2ccccc2)nn1)C1CC1 1391294 OTPWEAAHWOAPGR-UHFFFAOYSA-N 243.266 1.721 0 40 BDAB CCOC(=O)C1(C(=O)OCC)CC(F)C1 107258637 GTRGNFQDSKPLES-UHFFFAOYSA-N 218.224 1.231 0 40 BDAB Cc1nc2ccccc2c(=O)n1N1[C@@H]2CCC[C@H]21 104218700 CCDHIIZKBXUFID-CHWSQXEVSA-N 241.294 1.578 0 40 BDAB COc1cccc(OC)c1OCC(=O)O 1557109 MCUFTNXSWDHDIS-UHFFFAOYSA-N 212.201 1.167 0 40 BDAB Cc1ccc(CNC(=O)c2cc(C)n[nH]2)cn1 56867405 HMIJTMVDRZRAAO-UHFFFAOYSA-N 230.271 1.352 0 40 BDAB COCCCNC(=O)c1cc(F)ccc1F 28210749 NAFLFYCMTDVDCB-UHFFFAOYSA-N 229.226 1.731 0 40 BDAB Cc1cc(O)c2c(CC(=O)O)cc(=O)oc2c1 26920273 MLEOHMMNTCSKQH-UHFFFAOYSA-N 234.207 1.434 0 40 BDAB CC(C)N(C)[C@H]1CC[C@H](NCC(=O)O)CC1 100177981 ACCKOIBVQPZXOE-PHIMTYICSA-N 228.336 1.312 0 40 BDAB O=C(c1cnccn1)N1CCO[C@H]2CCCC[C@@H]21 44969878 CALYYVKVKPDEMM-RYUDHWBXSA-N 247.298 1.260 0 40 BDAB O=C(O)c1cc(C(F)(F)F)ncc1F 118800989 HMTABCCRCKKQSM-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB CCN(CC)c1nc(C)cc(C(=O)O)n1 11729738 OYAYCVJXFBEINR-UHFFFAOYSA-N 209.249 1.329 0 40 BDAB in-vitro CCCNS(=O)(=O)N(C)C1CCCCC1 37023142 INYPFXIBHDPDMG-UHFFFAOYSA-N 234.365 1.495 0 40 BDAB CCOCCCNC1=N[C@H](CC)CS1 3885640 SKWVJJJQXOOGAN-SECBINFHSA-N 216.350 1.884 0 40 BDAB Cc1ccc(C)c(CC(=O)NCCCN(C)C)c1 19934308 LNOKGOYUSANNNB-UHFFFAOYSA-N 248.370 1.914 0 40 BDAB O=C(N[C@H]1CCCNC1)c1ccc(Cl)cc1 70949944 LYZBIMBIEKWBGK-NSHDSACASA-N 238.718 1.822 0 40 BDAB CCOC(=O)CN(C)C(=O)c1ccccc1O 49607795 QUXLTWHNGBZCMI-UHFFFAOYSA-N 237.255 1.027 0 40 BDAB COC(=O)c1ccc(N(C)CC2CC2)nn1 83859098 FAMADGLQBASHQM-UHFFFAOYSA-N 221.260 1.109 0 40 BDAB CN(C)C[C@@H]1COc2ccccc2C1=O 4362195 OVRQFVONVIPSQQ-SECBINFHSA-N 205.257 1.440 0 40 BDAB CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC1=O 14860241 XWYXUMDVQIOAPR-AOOOYVTPSA-N 226.320 1.062 0 40 BDAB biogenic,in-vitro Cc1ccccc1CC(=O)NCC(C)(C)O 83466951 XFMZDPHUBHVRIS-UHFFFAOYSA-N 221.300 1.425 0 40 BDAB COCc1nc2sc(C)c(C)c2c(=O)[nH]1 8685901 MAUDJSGGGAEUPZ-UHFFFAOYSA-N 224.285 1.748 0 40 BDAB CC(C)N(C)C(=O)[C@H](N)c1ccccc1 96997850 WWLBBXXISPAIAW-LLVKDONJSA-N 206.289 1.553 0 40 BDAB Cc1ccc(NC(=O)N2CCC[C@@H](O)C2)nc1 97107653 OCMILPKFFXSMDS-SNVBAGLBSA-N 235.287 1.379 0 40 BDAB Cc1nc(CN[C@@H]2CC(C)(C)OC2(C)C)no1 97103304 USKJNGBLZFGEEH-SECBINFHSA-N 239.319 1.814 0 40 BDAB CN(CC1(O)CCCC1)c1ncccc1F 95978599 UELMQUOZBOFUIR-UHFFFAOYSA-N 224.279 1.962 0 40 BDAB Cc1ccc(CC[C@@H](C)NC(CO)CO)cc1 95968593 YCYBKWDXSPOBNY-GFCCVEGCSA-N 237.343 1.259 0 40 BDAB CCC(CC)(CO)NC(=O)NC[C@H]1CCCO1 75093348 OQONOCWCHCIRKG-SNVBAGLBSA-N 244.335 1.016 0 40 BDAB CNc1ccc(Nc2nccc(OC)n2)cn1 301106571 MOXUEUJUDMFMOA-UHFFFAOYSA-N 231.259 1.666 0 40 BDAB C[C@@H]1CN(C(=O)/C=C/c2ccccc2)CCN1 67801392 IGXKBRIICHRCSE-ABZNLYFFSA-N 230.311 1.520 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)C12CCC2 521399816 SXJWLOYSKBKCIE-VIFPVBQESA-N 226.320 1.877 0 40 BDAB CN1CCC(c2cncc(-n3ccnc3)n2)CC1 72355469 KQQWMQFCZYTBKQ-UHFFFAOYSA-N 243.314 1.472 0 40 BDAB COc1cc2nc[nH]c(=O)c2c(Cl)c1OC 34433948 SUFLIOBGIKOXTI-UHFFFAOYSA-N 240.646 1.594 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1OC 217669936 WDEWEEAIKZZIRC-NEPJUHHUSA-N 249.310 1.513 0 40 BDAB COC(=O)[C@@H](C)n1ccc(Br)n1 218295846 ZMUPTDBZXVQNBU-RXMQYKEDSA-N 233.065 1.380 0 40 BDAB Cc1ccc2[nH]c3c(=O)n(N)c(=S)[nH]c3c2c1 71289303 IFORFYDFUPSIKH-UHFFFAOYSA-N 246.295 1.563 0 40 BDAB O=C(O)C[C@@H](c1ccccc1)[C@@H]1CCCN1 72208300 QIXICHKICLPKEU-RYUDHWBXSA-N 219.284 1.997 0 40 BDAB O=C(O)c1ncsc1CN1CCCC1 36290723 NBKUPTOWWKBZEZ-UHFFFAOYSA-N 212.274 1.437 0 40 BDAB CSc1nc(Cl)cc(C(=O)O)n1 34383785 PELVWMMDKVPHOA-UHFFFAOYSA-N 204.638 1.550 0 40 BDAB CONC(=O)c1cccc2ncccc12 12910901 CWJZYWCSHNMIIZ-UHFFFAOYSA-N 202.213 1.526 0 40 BDAB CN1CCC[C@@H]1c1cccc(N2CCOCC2)n1 72386614 YXYKJCGTTODPQW-CYBMUJFWSA-N 247.342 1.685 0 40 BDAB C[C@H]1NC(=S)N(c2ccc3c(c2)CCO3)C1=O 32778584 HZEOAUSQZIQUBG-SSDOTTSWSA-N 248.307 1.231 0 40 BDAB CCc1cnccc1C(=O)NCC(=O)C(C)C 135108696 DOZCGJMITXOCSD-UHFFFAOYSA-N 234.299 1.599 0 40 BDAB Cc1nn(C)cc1NC(=O)NC[C@H]1CCCO1 189584626 PZLSGFNKSUKDKI-SECBINFHSA-N 238.291 1.029 0 40 BDAB C[C@H](N)C(=O)N[C@H](C)c1ccc(F)cc1 40414598 XBQPGKREUKFCAL-JGVFFNPUSA-N 210.252 1.350 0 40 BDAB CCOC(=O)c1cc2nc(OC)ccc2[nH]1 44185141 UKDUVKNCGFTUFR-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB N#Cc1c(N)cc(N)nc1OCc1ccccc1 44018773 GWRLENSPALJPKN-UHFFFAOYSA-N 240.266 1.697 0 40 BDAB CCOc1ccc(CC(=N)NO)cc1OC 228914462 QEBGPKDLIALKED-UHFFFAOYSA-N 224.260 1.592 0 40 BDAB CSCCC(=O)N1CCC[C@H](C)C1 33023515 KPWWDUVKXFSZND-VIFPVBQESA-N 201.335 1.998 0 40 BDAB CCCc1ncnc(N)c1Br 85459978 WVEAOQHJMDQVHR-UHFFFAOYSA-N 216.082 1.774 0 40 BDAB c1ccc(OCCO[C@@H]2CCCNC2)cc1 42775876 QAADPSPDYUIHRA-CYBMUJFWSA-N 221.300 1.834 0 40 BDAB NC(=S)c1nc(C(F)(F)F)n2ccccc12 225744786 OPWPQDRDOMLTGU-UHFFFAOYSA-N 245.229 1.987 0 40 BDAB Nc1cccc(C[S@@](=O)C2CCOCC2)c1 62055701 SKIPQLSRHCAKAS-INIZCTEOSA-N 239.340 1.697 0 40 BDAB in-vitro OC[C@@H](c1ccccc1F)N1CCCC1 41218386 IMBVHIILFBPELX-LBPRGKRZSA-N 209.264 1.955 0 40 BDAB CNc1ncc2cc(Br)cnc2n1 91368466 PLTBADSHGFJXKA-UHFFFAOYSA-N 239.076 1.829 0 40 BDAB CCn1nc(C)c(CN(C)CCNC)c1C 96523951 LJLHOZXYTFTEKA-UHFFFAOYSA-N 224.352 1.171 0 40 BDAB O=C1CC2(C1)CC1(C2)CC(C(=O)O)(C(=O)O)C1 96528026 HFPKMAJAQBKSET-UHFFFAOYSA-N 238.239 1.065 0 40 BDAB COc1ccc([C@@H]2CNc3[nH]nc(O)c32)cc1 96517562 XHDSFRZNMUKMMX-VIFPVBQESA-N 231.255 1.681 0 40 BDAB NC[C@H]1CCCN(c2ccnc(Cl)n2)C1 95072489 FWXUDKSLSYRTBD-MRVPVSSYSA-N 226.711 1.305 0 40 BDAB CCn1ncc2c1[C@H](COC)CN(CC1CC1)C2 96060165 SYLMFPLZADGJLA-ZDUSSCGKSA-N 249.358 1.859 0 40 BDAB COC(=O)c1nn(CCF)cc1Cl 95098586 YHZVWPXUJUWWCB-UHFFFAOYSA-N 206.604 1.293 0 40 BDAB CCOc1cc(OC)ccc1CC(=O)O 96291509 XEUGBLJXXQAVIY-UHFFFAOYSA-N 210.229 1.721 0 40 BDAB COc1ccnc(N2CCC(CF)CC2)n1 294941417 IHLRFPXLAONCPK-UHFFFAOYSA-N 225.267 1.671 0 40 BDAB Sc1nnc2c(n1)N[C@H]1C=CC=C[C@@H]21 256055028 YVLAVLBMQRCIKG-RITPCOANSA-N 204.258 1.164 0 40 BDAB CNc1nn(-c2ccc(OC)cc2)nc1C(=O)O 256049161 YMTFVCFABQBUOJ-UHFFFAOYSA-N 248.242 1.016 0 40 BDAB O=C(NC[C@@H](O)c1ccoc1)c1ccoc1 85471674 RBXNUVAUJDRNKP-SNVBAGLBSA-N 221.212 1.336 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC(=O)C[C@@H]1CO2 675082835 WHGZSKKOHVZQAO-APPZFPTMSA-N 227.260 1.311 0 40 BDAB Cc1ccc(CC(=O)N2CCN(C)CC2)cc1C 26114434 RRMNFAPYUTVTBQ-UHFFFAOYSA-N 246.354 1.620 0 40 BDAB Cc1nccc(CN2C[C@@H]3CCCN3C[C@H]2C)n1 72397558 JHQBJEAFCMCDCR-RISCZKNCSA-N 246.358 1.454 0 40 BDAB FC[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 882800888 UQASYMSXVYDHMW-MRVPVSSYSA-N 235.266 1.539 0 40 BDAB COC(=O)COCC(C)(C)C(F)(F)F 1083809108 GVATVNFWXSXNJJ-UHFFFAOYSA-N 214.183 1.765 0 40 BDAB CC(C)Oc1ccccc1CN(C)CC(N)=O 49236944 FCUCKPGEEJCILA-UHFFFAOYSA-N 236.315 1.391 0 40 BDAB Cc1ccc(N(C)C(=O)[C@@H]2CCCN2)cc1 50008751 KIXLROUUDDGLKR-LBPRGKRZSA-N 218.300 1.710 0 40 BDAB O=C(NCC[C@@H](O)C1CC1)c1cccs1 77107467 HZDYKIGOPBAPMD-SECBINFHSA-N 225.313 1.639 0 40 BDAB Cc1cccc(SCCNS(C)(=O)=O)c1 78552894 ASTDIAFSMJADPL-UHFFFAOYSA-N 245.369 1.636 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)c(=O)[nH]1 98019138 HMAGLXOTEBJQIC-PHIMTYICSA-N 246.310 1.555 0 40 BDAB Cc1cc(CS(=O)(=O)c2ccccc2)on1 40493650 FAYDNZWDQPBOJZ-UHFFFAOYSA-N 237.280 1.957 0 40 BDAB Cc1ccc(N2CCN(C3CCCC3)CC2)nn1 585380907 HXWSFNHWJZFMDO-UHFFFAOYSA-N 246.358 1.850 0 40 BDAB O=C(O)c1ccc(CNC(=O)C2CCC2)o1 87043348 CLCPCLZGCMOQRF-UHFFFAOYSA-N 223.228 1.394 0 40 BDAB NC(=O)c1nc(Br)ccc1F 306308329 HCULQCGKBHYYPS-UHFFFAOYSA-N 219.013 1.082 0 40 BDAB COC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O 308714999 HSIGMURNNFKMSF-RYPBNFRJSA-N 212.245 1.296 0 40 BDAB CN(Cc1ccnn1C)C1CCOCC1 347497347 YTFVCUPBNQNPMH-UHFFFAOYSA-N 209.293 1.031 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(CN)CC1 261508962 YRHNMYALVMKKRW-GWCFXTLKSA-N 240.347 1.982 0 40 BDAB Cc1cc(O[C@@H]2CCSC2)nc(C)n1 585651341 NVIHKEVUYCPJJL-SECBINFHSA-N 210.302 1.978 0 40 BDAB O=C1NC(=O)[C@@H]2CCCc3cccc1c32 5648516 RSBGHQYWTSSOHB-SECBINFHSA-N 201.225 1.377 0 40 BDAB CCn1cc(CN2CCC(CN)CC2)cn1 12357864 XGRHQSKVJDZEPR-UHFFFAOYSA-N 222.336 1.074 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN1 12418144 XBSAFBRZYGZLRO-PWSUYJOCSA-N 230.311 1.716 0 40 BDAB NN[C@H](c1ccc(F)cc1)C(F)(F)F 161782439 PAHATTDYPMJTLB-SSDOTTSWSA-N 208.158 1.892 0 40 BDAB O=c1ccc2cc(O)c3c(c2o1)OCO3 14776366 BKFIQORTLXDLHQ-UHFFFAOYSA-N 206.153 1.227 0 40 BDAB biogenic CC(C)(C)C(=O)N1CCn2nc3c(c2C1)CCC3 253470910 AEPUPCAVYBMXOU-UHFFFAOYSA-N 247.342 1.760 0 40 BDAB CC(C)[C@@H](CO)N(C)C(=O)OC(C)(C)C 36439009 CMQXNCQNVUMSNJ-SECBINFHSA-N 217.309 1.870 0 40 BDAB N[C@@H](CCCCNC1CCCCC1)C(=O)O 1672446 PVSCEBQLSKNNAT-NSHDSACASA-N 228.336 1.491 0 40 BDAB OC[C@H]1C=C[C@@H](NC[C@@H]2C[C@H]3C=C[C@H]2C3)C1 101680747 DGWQWHUEIMUYJP-HTVCTNPSSA-N 219.328 1.725 0 40 BDAB O=C(Nc1ccc(Cl)cc1)c1cc(=O)nc[nH]1 217793785 HENTWVGORXZCHH-UHFFFAOYSA-N 249.657 1.676 0 40 BDAB Nc1ncnn1-c1ccccc1Br 54404553 PQLYZOLDPCHYHA-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB O=C1NCC[C@@H]1CCn1cnc2c1CCCC2 395866830 VSOWCRUUSGXMQL-SNVBAGLBSA-N 233.315 1.288 0 40 BDAB CC(C)Oc1ccc([C@@H](N)[C@H](C)O)cc1 95685006 IBBDOYNGGXJKMX-CABZTGNLSA-N 209.289 1.854 0 40 BDAB CCCCC(=O)NC1CCN(CCOC)CC1 47799259 YKXIICHVBAKIQO-UHFFFAOYSA-N 242.363 1.404 0 40 BDAB Nc1ncccc1OCC(=O)Nc1ccccc1 20483704 YUBDPFIYFPUUDP-UHFFFAOYSA-N 243.266 1.681 0 40 BDAB CCOc1ccc2nccc(NN)c2c1 32099461 JGQDVWCCYCPJDW-UHFFFAOYSA-N 203.245 1.919 0 40 BDAB in-vitro CCC(=O)Nc1ccc2[nH]c(=O)oc2c1 21156133 ACJADCBGHZEGTC-UHFFFAOYSA-N 206.201 1.470 0 40 BDAB Cc1nc(NN)cc(-c2ccccc2)n1 343388 XQAHEWMHCLJMDV-UHFFFAOYSA-N 200.245 1.738 0 40 BDAB COc1ncccc1CNC(=O)NCC(C)C 32794809 HTVYRNYMQSDSMF-UHFFFAOYSA-N 237.303 1.545 0 40 BDAB O=C(Cc1ccccc1)Sc1ncn[nH]1 35243 GEDPLNPMMDPFHT-UHFFFAOYSA-N 219.269 1.666 0 40 BDAB COc1ccccc1/C=C/C(=O)NC(N)=S 82324 XNZQGECIJYRRRU-VOTSOKGWSA-N 236.296 1.068 0 40 BDAB C[C@]12CC[C@H](CC1=O)[C@@]2(C)CS(=O)(=O)O 4722766 AVXBCNFAWJPVFX-FKTZTGRPSA-N 232.301 1.270 0 40 BDAB CCc1cc(S[C@H](C)[C@@H](C)O)ncn1 78582939 MPCFKDUWCMCHCH-HTQZYQBOSA-N 212.318 1.900 0 40 BDAB CCC[C@H](C)C(=O)N[C@H]1CCC(=O)N(C)C1 78841894 LGMASMLNYGFDQD-UWVGGRQHSA-N 226.320 1.160 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1ccccc1)N(C)C2=O 4908964 OJFAVYGZEXHHOF-GFCCVEGCSA-N 227.267 1.893 0 40 BDAB CCCCCCN(C[C@@H](C)O)C[C@@H](C)O 6203329 CFGWPTDWIBCXMS-VXGBXAGGSA-N 217.353 1.630 0 40 BDAB O=C1C=C(c2c[nH]c3ccc(F)cc23)C(=O)N1 34027899 DGNXMTOBIIMAMH-UHFFFAOYSA-N 230.198 1.347 0 40 BDAB Oc1ccc(CN2CCNCC2)cc1Cl 43489640 IUFDMYKDRRWUCY-UHFFFAOYSA-N 226.707 1.451 0 40 BDAB O=C(O)CN1C(=O)COc2cc(Cl)ccc21 35462612 MLAAEUSPMBUSEJ-UHFFFAOYSA-N 241.630 1.150 0 40 BDAB COc1ccc(CNCc2cc(C)on2)cc1O 44692184 ZEIGFGKVYHQVGO-UHFFFAOYSA-N 248.282 1.987 0 40 BDAB Cc1ccccc1CNC1CCN(C(N)=O)CC1 37719087 OVZVJPRIEVZUTR-UHFFFAOYSA-N 247.342 1.628 0 40 BDAB O=C(O)CCS[C@@H]1CCS(O)(O)C1 100848434 DEAYBDLDRLUUEO-ZCFIWIBFSA-N 226.319 1.717 0 40 BDAB O[C@H]1CCCN(CCOc2cccc(F)c2)C1 48060730 JPWVACHVTKYLFT-LBPRGKRZSA-N 239.290 1.661 0 40 BDAB CC(C)n1nnc(-c2cccc(N)c2)n1 61722150 MDNKOZVBZOIRNM-UHFFFAOYSA-N 203.249 1.503 0 40 BDAB CC(C)N1CC[C@H](N[C@@H](C)[C@@H]2CCCO2)C1=O 97108830 TWMZDGFVNIJUDQ-SRVKXCTJSA-N 240.347 1.153 0 40 BDAB C[C@H]1CC[C@@H](C(=O)NCC(=O)c2ccco2)O1 97107440 ZJIRYSPTBBLSJX-KWQFWETISA-N 237.255 1.146 0 40 BDAB COc1ccc(C=O)cc1OCC(=O)NC1CC1 5293669 AXUJKGRCOCQWMX-UHFFFAOYSA-N 249.266 1.165 0 40 BDAB COc1cccc(C(=O)/N=c2\sccn2C)c1 4682225 VUWPJBIEPAPDHF-SEYXRHQNSA-N 248.307 1.836 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2)[nH]c1N 22000662 IXILFWWVOLRGAE-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB CC(C)CC(=O)N[C@H](C)c1cnn(C)c1 27919703 KNKUHJDDGDNCJB-SECBINFHSA-N 209.293 1.643 0 40 BDAB CC(C)c1noc(CCC(=O)N2CCC2)n1 84631102 KGXXDIHQADFERR-UHFFFAOYSA-N 223.276 1.358 0 40 BDAB N[C@H]1COc2c(Br)cccc2C1 16083006 VTWFNZHMJMACOM-SSDOTTSWSA-N 228.089 1.711 0 40 BDAB Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)no1 7769764 JGBARFXCGOEYSH-UHFFFAOYSA-N 245.238 1.334 0 40 BDAB Cc1cc(N)cc(N2CCN(C)CC2)c1 96300575 XIERJLBHGFQXGF-UHFFFAOYSA-N 205.305 1.329 0 40 BDAB in-vitro CCN1CCO[C@H](CNCc2cccnc2C)C1 69658757 JWZDATXGZRCYDU-CQSZACIVSA-N 249.358 1.200 0 40 BDAB C[C@H](O)[C@H]1CCCCN1C[C@H](O)c1ccccc1 69951039 TVYUXIAPFMRNSM-CFVMTHIKSA-N 249.354 1.955 0 40 BDAB CCc1cccc(C(=O)NC[C@@H](C)O)c1O 95438535 LLFNTLSRHIQORQ-MRVPVSSYSA-N 223.272 1.065 0 40 BDAB Nc1nnc(COc2ccc(F)cc2)o1 43830221 GVWMXDQDBLQECY-UHFFFAOYSA-N 209.180 1.370 0 40 BDAB Cc1ccc(F)c(CN2CC[C@@H](O)C2)c1 84933946 WEDPBVRSZJGXJV-LLVKDONJSA-N 209.264 1.701 0 40 BDAB CCOC[C@@H](O)CN1CCc2cccc(F)c21 95972733 AVWGVMUIBMSJHZ-NSHDSACASA-N 239.290 1.586 0 40 BDAB O=C(O)c1cccc(OC2CC=CC2)n1 95919618 OWJNCTAPMJXUSA-UHFFFAOYSA-N 205.213 1.877 0 40 BDAB c1cn(C2CCN(CC3CCC3)CC2)nn1 95994221 AYTRYPVQLIYWBD-UHFFFAOYSA-N 220.320 1.715 0 40 BDAB Cn1ccc(NC(=O)[C@]2(C)CC2(Cl)Cl)n1 22532097 SCLWPPRFTSUEGC-QMMMGPOBSA-N 248.113 1.943 0 40 BDAB OCC[C@@H]1CNCCN1CCCc1ccccc1 66323401 BFYOKHQZIUOVLS-OAHLLOKOSA-N 248.370 1.275 0 40 BDAB C[C@H]1CN(Cc2ccc(Cl)nc2)C[C@@H](C)N1 69629475 BCQDAWQMWCMEAT-AOOOYVTPSA-N 239.750 1.917 0 40 BDAB CCOC(=O)c1ccc(O[C@@H]2CCCNC2)cc1 38580844 TYXUQIFEDKMRFK-CYBMUJFWSA-N 249.310 1.994 0 40 BDAB Cc1cc(C[C@@H](C)Nc2nccc(CO)n2)n[nH]1 1515561540 DMAFTEQKQMNUJC-MRVPVSSYSA-N 247.302 1.044 0 40 BDAB NC(=O)c1cccc(F)c1Br 34628379 QIJLTAHMKMBLRZ-UHFFFAOYSA-N 218.025 1.687 0 40 BDAB Cn1c(C(F)(F)F)nc2cncc(C(N)=O)c21 1540380044 RIYTYCDLSFWFIR-UHFFFAOYSA-N 244.176 1.086 0 40 BDAB OC[C@H](c1ccccc1F)N1CCOCC1 70452928 AKWOYAPQBPNVLI-GFCCVEGCSA-N 225.263 1.191 0 40 BDAB CCOC(=O)Cc1ccc(-n2cnnc2)cc1 70461741 GNBJPWAROYCCFB-UHFFFAOYSA-N 231.255 1.373 0 40 BDAB C[C@H](O)CNC(=O)Cc1ccccc1Cl 35108053 QLQPFNKCZCWXSP-QMMMGPOBSA-N 227.691 1.380 0 40 BDAB Cc1ccccc1CN1CCN[C@H](C)C1 71509110 AHSCUBOOOJRZMJ-GFCCVEGCSA-N 204.317 1.789 0 40 BDAB C[C@H](N)C(=O)N(Cc1cccc(F)c1)C1CC1 37807699 XBPREMHXIWWADM-VIFPVBQESA-N 236.290 1.664 0 40 BDAB CC(C)c1nnc2c(C(=O)O)cccn12 36241193 JULUJHNRZIJSEB-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB Cc1cc(C(=O)c2ccc(C(=O)O)o2)n(C)n1 85392819 AFWQSLYIGXNVDT-UHFFFAOYSA-N 234.211 1.251 0 40 BDAB COc1ccnc(NC(=O)[C@@H]2CC[C@H](C)O2)c1 89986736 UVSYJUDBACKORN-WPRPVWTQSA-N 236.271 1.596 0 40 BDAB CC(C)C(=O)Nc1cnc(N2CCCC2)nc1 224245587 JBIXOTQGQNEHBN-UHFFFAOYSA-N 234.303 1.671 0 40 BDAB NC(=O)[C@H]1CCCC[C@H]1NCc1ccsc1 134982088 GIYMRBKWIYQNAF-WDEREUQCSA-N 238.356 1.882 0 40 BDAB C1CCC(CN2CCO[C@@H]3CNC[C@@H]3C2)C1 96208749 VFLNSXFFGRZZKN-CHWSQXEVSA-N 224.348 1.097 0 40 BDAB Cc1noc(C)c1[C@H](C)C(=O)Nc1cnccn1 97379914 CSYHSSAZICBWKL-ZETCQYMHSA-N 246.270 1.824 0 40 BDAB Cc1cnc(NC(=O)N[C@H]2CC[C@H](F)C2)o1 336269589 QVCMJHPTBMTGIO-YUMQZZPRSA-N 227.239 1.995 0 40 BDAB Cn1cc(NC(=O)C(C)(C)C(F)F)nn1 334154371 REBOBGIIQVVJLW-UHFFFAOYSA-N 218.207 1.045 0 40 BDAB C[C@@H]1CO[C@@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96218200 NFQAMYZNCIAJMM-GVXVVHGQSA-N 239.315 1.193 0 40 BDAB CC(=O)c1cnn(-c2cccnc2)c1C 242687535 ULPNZNREEKCUKB-UHFFFAOYSA-N 201.229 1.778 0 40 BDAB CCc1ccc(-n2nc(NC)c(C(=O)O)n2)cc1 256047837 PABISSVUZDYGJM-UHFFFAOYSA-N 246.270 1.570 0 40 BDAB CC1(C(N)=O)CCN(Cc2ccncc2)CC1 257230756 GDTPRKRCDQRRKG-UHFFFAOYSA-N 233.315 1.169 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](N)C[C@H]2C1 250586923 HGCLQZXASSWTRJ-VWYCJHECSA-N 240.347 1.981 0 40 BDAB CN(Cc1ccnn1C)c1ncc(Cl)cn1 359908839 IEMAJWUOYHBRQP-UHFFFAOYSA-N 237.694 1.500 0 40 BDAB Cc1nsc(C(=O)NCCCOC(C)C)n1 96026093 JQBSXCJHJHPUAM-UHFFFAOYSA-N 243.332 1.391 0 40 BDAB Cc1cc(C(=O)N2CCC[C@]3(CCN3C)C2)no1 585101713 ATHXGAQKPVMOOY-ZDUSSCGKSA-N 249.314 1.293 0 40 BDAB CC(=O)N1CC[C@](O)(COc2cccc(C)c2)C1 585269070 JLBNJBBRDZKUBZ-CQSZACIVSA-N 249.310 1.357 0 40 BDAB Oc1cc(-c2nnnn2CC(F)(F)F)ccn1 685937988 FWVCTGZJLGHOGA-UHFFFAOYSA-N 245.164 1.003 0 40 BDAB CC(C)Cn1nnnc1-c1cncc(O)c1 685937971 DYPVPMBBAZLQJA-UHFFFAOYSA-N 219.248 1.097 0 40 BDAB CCNC(=O)N1CCC[C@@H]1c1ccccn1 48922591 BKVZTCCIZYKQMC-LLVKDONJSA-N 219.288 1.948 0 40 BDAB COC(=O)[C@@H]1CCc2cccc(OC)c2C1 39383372 BVLOJNBCUHLPPP-SNVBAGLBSA-N 220.268 1.973 0 40 BDAB NC(=O)c1c(Cl)nsc1Br 1505839920 RYTSOQUFGNTAMF-UHFFFAOYSA-N 241.497 1.658 0 40 BDAB CCOC1(NC(=O)N(C)C)[C@H]2CCC[C@H]21 18129627 HCAHFKQFRVJFAN-SLHIUPAKSA-N 212.293 1.420 0 40 BDAB C[C@H](CNC(=O)OC(C)(C)C)NC1CSC1 307317102 KDZPHFDBOOTRGC-MRVPVSSYSA-N 246.376 1.605 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C(=S)NC1=O 5763694 IVOUKPQGPJOVDC-SECBINFHSA-N 234.324 1.539 0 40 BDAB Cc1cc(=O)c2ccc(N(C)C)cc2[nH]1 11731154 ZKWNEFWYKWLTTJ-UHFFFAOYSA-N 202.257 1.903 0 40 BDAB Fc1ccccc1[C@H]1NCC[C@H]2N=CN[C@H]21 12375428 CUGLGYBRHHCWRK-IJLUTSLNSA-N 219.263 1.229 0 40 BDAB Cn1cc(C(=O)Nc2ccccc2)cn1 12484614 JFHRVDCFRWSLLO-UHFFFAOYSA-N 201.229 1.672 0 40 BDAB C[C@@H]1NC(=S)N(CCc2cccs2)C1=O 15569941 HYBQYFAQTRGUBI-ZETCQYMHSA-N 240.353 1.396 0 40 BDAB Cc1ccc(NC(=O)N2CCNCC2)cc1 20284259 CQLSOBHHDIYRAO-UHFFFAOYSA-N 219.288 1.432 0 40 BDAB in-vitro S=C(NCc1cn2ccccc2n1)NC1CC1 7502503 MLPJNSIWPRWKKB-UHFFFAOYSA-N 246.339 1.461 0 40 BDAB C[C@H](C(=O)Nc1ccccc1)N1CCOCC1 24574014 FIQRAVRFOMKBAC-LLVKDONJSA-N 234.299 1.346 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)c1cccnc1 32907023 UDAXAKQIEOVJJZ-VIFPVBQESA-N 204.273 1.952 0 40 BDAB Cc1n[nH]c(C)c1C(=O)N1CCC(F)(F)CC1 404853689 UGXOYTWDWNCXGB-UHFFFAOYSA-N 243.257 1.898 0 40 BDAB COc1ccc(C(=O)Nc2cc(C)on2)cn1 16490421 JCSFPQGUGZCNCJ-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB CCOC(=O)c1ccc2ncn(C)c2c1 40448415 VFLFIRHABKXTJR-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB in-vitro C[C@H](C(=O)NCc1cccs1)n1cccn1 40496972 HIOAOYPKLDXJSG-SECBINFHSA-N 235.312 1.822 0 40 BDAB CN(C)CCNCc1ccc(C(=O)O)cc1 20477644 ZSZZGZMNJGZOPU-UHFFFAOYSA-N 222.288 1.036 0 40 BDAB CC(C)C(=O)N[C@@H]1C(=O)Nc2ccccc21 102216948 KKYDBSJYHHKXDD-JTQLQIEISA-N 218.256 1.452 0 40 BDAB CN(C)c1ccc(CNC(=O)c2ccco2)cn1 32818667 JQASCOMULROXGU-UHFFFAOYSA-N 245.282 1.671 0 40 BDAB CCc1nccn1CC(=O)NCc1ccco1 41392192 QVSDNCGYONDUAI-UHFFFAOYSA-N 233.271 1.355 0 40 BDAB Cc1cc(C)c(Nc2nncc(=O)[nH]2)c(C)c1 2718774 VNIKXCKHBGIHEZ-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB CCOC(=O)[C@@H](C)[C@H](O)[C@@H]1CCOC(C)(C)C1 4062108 FZFOOMUZELIHDR-AXFHLTTASA-N 244.331 1.752 0 40 BDAB Cc1ccc2c(c1)[C@@H](C[C@@H](N)C(=O)O)CN2 6276174 BIBNLXCCQWJJRB-WCBMZHEXSA-N 220.272 1.306 0 40 BDAB CONC(=O)c1cnc(OC(C)C)c(Cl)c1 54148695 SVBCYCGJJZFDJF-UHFFFAOYSA-N 244.678 1.813 0 40 BDAB CC(=O)[C@](C)(O)[C@H]1COc2ccccc2O1 22113435 IZCJCIVGLVYRLP-NEPJUHHUSA-N 222.240 1.166 0 40 BDAB COCC(=O)Nc1cccc(-c2ccn[nH]2)c1 24894976 YTDCZBZDZCCAPQ-UHFFFAOYSA-N 231.255 1.662 0 40 BDAB COC(=O)c1[nH]c2cc(C)ccc2c1NC=O 22864430 XLTUKWRVVXNRCI-UHFFFAOYSA-N 232.239 1.831 0 40 BDAB O=c1c2nnsc2ncn1C1CCCCC1 1417038 PSNSVLXSDXCKNO-UHFFFAOYSA-N 236.300 1.753 0 40 BDAB COc1ccc(C)nc1NC(=O)Nc1cn[nH]c1 97378689 WHVMAFJCDFKOAO-UHFFFAOYSA-N 247.258 1.766 0 40 BDAB C[C@H]1C[C@H](C)CN(C[C@@H](O)CNC2CC2)C1 108020701 SRGZXIQVTVCGOL-GVXVVHGQSA-N 226.364 1.077 0 40 BDAB c1ccc(-c2noc(C3CNC3)n2)cc1 43830085 PNTXXUOJJRYJRV-UHFFFAOYSA-N 201.229 1.423 0 40 BDAB in-vitro CCc1ccc(NC(=O)CN2CCOCC2)cc1 20432450 XXXLFVKFLCUWJR-UHFFFAOYSA-N 248.326 1.520 0 40 BDAB NC(=O)CN1CCC[C@H]1c1ccc(F)cc1 57929482 MZQIGDGSAFCVPG-NSHDSACASA-N 222.263 1.448 0 40 BDAB CC[C@]1(NC(C)=O)C[C@H]2C[C@@H](NC(C)=O)[C@H]1C2 102912136 OBTSGLGNCFDFPY-LPWJVIDDSA-N 238.331 1.206 0 40 BDAB O=C1C[C@@]2(C[C@@H]3CC[C@@H]2N3)Oc2ccccc21 100227470 CFFZNYKUCHNBJR-QCZZGDTMSA-N 229.279 1.915 0 40 BDAB COc1cc(CNC(=O)[C@H]2C[C@H]2C)ccn1 26004070 NACNJGXIWIIHJY-SCZZXKLOSA-N 220.272 1.362 0 40 BDAB CCc1ccc(CCC(=O)N[C@H](C)C(=O)O)cc1 36966214 BLEBBBKCYATJOW-SNVBAGLBSA-N 249.310 1.771 0 40 BDAB CC(C)(C)c1nc([C@@H]2CCCNC2)no1 62256950 ZXAADZDDAQZNCO-MRVPVSSYSA-N 209.293 1.834 0 40 BDAB Cc1cc(NC(=O)NCCc2ccccn2)no1 48469444 YKITVNUELXWUDT-UHFFFAOYSA-N 246.270 1.742 0 40 BDAB Cc1ccc(OCC(=O)N2CCC2)c(C)c1 12978799 HVXZVCIZBGXEKW-UHFFFAOYSA-N 219.284 1.915 0 40 BDAB C[C@H](CCc1ccco1)NC(=O)c1ccnn1C 63473596 ZIUULOIMBSZADJ-SNVBAGLBSA-N 247.298 1.764 0 40 BDAB COCc1cc(N)sc1C(=O)OC 39084923 POTSTZPYKIFMKY-UHFFFAOYSA-N 201.247 1.263 0 40 BDAB O=C(Nc1cccc(F)c1)[C@H]1CCCN1 19413178 XDFDVNKFADRWQG-SNVBAGLBSA-N 208.236 1.516 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1cccc(Cl)c1 62713059 OODBVUKYDALPOP-WCBMZHEXSA-N 211.648 1.609 0 40 BDAB CC(C)CNC[C@@H](O)Cc1ccccc1 5962685 SBBNAFRSDCJWNS-ZDUSSCGKSA-N 207.317 1.836 0 40 BDAB C[C@H](Sc1nccn1C)C(=O)NC1CC1 7119042 SMAIMQJUNDFOPU-ZETCQYMHSA-N 225.317 1.179 0 40 BDAB CCOc1ccc(CNCCc2ncn[nH]2)cc1 80601750 NVGTXVBVGGJJMO-UHFFFAOYSA-N 246.314 1.536 0 40 BDAB CCNC(=O)c1ccc2nc(N)oc2c1 68593796 UYJFMZIBTOPNQR-UHFFFAOYSA-N 205.217 1.160 0 40 BDAB CCC(=O)c1ccc(O[C@@H](C)C(N)=O)cc1 16222792 XZVRAVVDBCIFBJ-QMMMGPOBSA-N 221.256 1.532 0 40 BDAB COC(=O)c1cccc2nc(OC)[nH]c12 65743198 NAZNETUDNVEOCA-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB in-vitro O=C(/C=C/c1ccco1)Nc1ccc[nH]c1=O 69520603 MRDRFDARZSWADW-AATRIKPKSA-N 230.223 1.620 0 40 BDAB CC[C@H]1CN(CCCOC)CCN1CCOC 69739243 BGUVSBLPAUCDSZ-ZDUSSCGKSA-N 244.379 1.066 0 40 BDAB OC1(CNc2nc3ccccc3o2)CCOCC1 69878448 BCVMDQHMNDIRTR-UHFFFAOYSA-N 248.282 1.781 0 40 BDAB CCOC(=O)C[C@](C)(N)c1ccccc1 72210264 CNNLAZCZKGITBA-LBPRGKRZSA-N 207.273 1.814 0 40 BDAB in-vitro Cc1noc([C@@H](C)ONC(=O)C2CCCC2)n1 72290395 XXJIRPOXPBMDAO-SSDOTTSWSA-N 239.275 1.677 0 40 BDAB CCCC1(CNC(=O)N[C@H](C)COC)CC1 89949865 PJZSKTGCPYBLNF-SNVBAGLBSA-N 228.336 1.901 0 40 BDAB CCCS(=O)(=O)Nc1ccccc1O 20212934 YOFJYPRQNJSAPK-UHFFFAOYSA-N 215.274 1.544 0 40 BDAB Cc1cc(C=O)c(C)c(Cn2cncn2)c1 66091327 UPWPCFPKXFPMBZ-UHFFFAOYSA-N 215.256 1.756 0 40 BDAB Clc1ccccc1-n1nnnc1Cl 34538179 RKHNDNGZZTVLPH-UHFFFAOYSA-N 215.043 1.969 0 40 BDAB CC(C)c1ccc(CCNC(=N)N)cc1 71509817 CRKWBDZDSQFAGZ-UHFFFAOYSA-N 205.305 1.836 0 40 BDAB CN1CCC[C@@H](c2n[nH]c3nccnc23)C1 72370018 KEYBQITYLHAWBF-MRVPVSSYSA-N 217.276 1.162 0 40 BDAB CN[C@@H](CO)c1ccc(Br)cc1 38121279 ODEUVXRYEADPRF-VIFPVBQESA-N 230.105 1.702 0 40 BDAB NCc1cnn(-c2ccccc2Cl)n1 39246231 VVVLGPRBSCEAQI-UHFFFAOYSA-N 208.652 1.379 0 40 BDAB Cc1c(CN2CC[C@@H](c3cc[nH]n3)C2)cnn1C 72383358 NMVQGLXHVNQARA-LLVKDONJSA-N 245.330 1.441 0 40 BDAB CCN(CC)CCNC(=O)c1csnc1C 72243095 IPJPXRNNWMNANK-UHFFFAOYSA-N 241.360 1.523 0 40 BDAB CN(C(=O)OCc1ccccc1)[C@H]1CCNC1 79437731 UCJVXPOVNQBUKI-LBPRGKRZSA-N 234.299 1.617 0 40 BDAB NC1(c2ccc(Br)cn2)CC1 83298046 GCXOCGMUISIQHN-UHFFFAOYSA-N 213.078 1.792 0 40 BDAB CNC(=O)c1cccnc1N[C@@H]1C=CCCC1 89392105 QSOBTSXCQAYRTN-SNVBAGLBSA-N 231.299 1.962 0 40 BDAB Nc1cc(-c2ccc3c(c2)NC(=O)CO3)no1 40542087 XUHCQOMNRQNSKT-UHFFFAOYSA-N 231.211 1.255 0 40 BDAB Cc1ccnc(-c2nc([C@H](C)N)n[nH]2)c1 82643901 MAIJOWVKWQZREO-ZETCQYMHSA-N 203.249 1.195 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCCCNC2=O)c1 40521472 DQNFLFIYJZSBEF-GFCCVEGCSA-N 246.310 1.394 0 40 BDAB Cc1ccc(C)c(NC(=O)c2cn(C)nn2)c1 41526771 VOGJSQMDPPTDAN-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB Clc1cncc(NCC2CCOCC2)n1 42784062 KEDVNXVMWCFLCE-UHFFFAOYSA-N 227.695 1.969 0 40 BDAB COc1ccc2c(c1)OCC([N+](=O)[O-])=C2 196807579 RKZKWZJLKXVKSQ-UHFFFAOYSA-N 207.185 1.705 0 40 BDAB Cc1cc(Cc2ccc(F)cc2F)c(=O)[nH]n1 199773195 MWGBRUJIZHTAAT-UHFFFAOYSA-N 236.221 1.947 0 40 BDAB O=C1N(c2cccnc2)CC[C@@]12CCCNC2 96157226 PXUFOMGXPQEEJF-CYBMUJFWSA-N 231.299 1.188 0 40 BDAB N[C@H]1CCN(Cc2cc(-c3ccccc3)[nH]n2)C1 96523481 GFAYNXBTNLEPCX-LBPRGKRZSA-N 242.326 1.610 0 40 BDAB CC(C)=C[C@H]1[C@H](C(=O)N2CC(O)C2)C1(C)C 95412729 VMMWCHGSOHGKLR-WDEREUQCSA-N 223.316 1.428 0 40 BDAB CCS(=O)(=O)N1C[C@@H]2[C@@H](CCC2(F)F)C1 96054650 SKQZVEWOOXOCHV-JGVFFNPUSA-N 239.287 1.313 0 40 BDAB COc1ncc(NC2CCCC2)cc1C(N)=O 96500763 NRNWTWNTJFLDOA-UHFFFAOYSA-N 235.287 1.544 0 40 BDAB O=C(NC[C@H]1CO1)c1cccc(Cl)c1 95096933 ILEZKONFOGDHDH-VIFPVBQESA-N 211.648 1.469 0 40 BDAB CCn1cc(CNCc2cc(C)nn2C)cn1 256050861 GUHFXQBULWMEGT-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB CON(C)C(=O)CCCSc1cnn(C)c1 256054992 YRIDTKVFUCBDKR-UHFFFAOYSA-N 243.332 1.312 0 40 BDAB OCCCN1CC[C@@H](c2ccccc2)C1 50266832 MWGTWAJWUFGJQR-CYBMUJFWSA-N 205.301 1.858 0 40 BDAB CN(C)c1cc(CN)c2ccccc2n1 51396489 DITYDNHMDFIHEA-UHFFFAOYSA-N 201.273 1.760 0 40 BDAB in-vitro CCOC(=O)C[S@](=O)c1ccc(F)cc1 40955476 HHPRWAOHLCXTJI-OAHLLOKOSA-N 230.260 1.496 0 40 BDAB O=C(O[C@@H]1NC[C@@]12CCC2(F)F)C(F)(F)F 675082800 LJBDMIGFXACMQE-NJGYIYPDSA-N 245.147 1.437 0 40 BDAB C1=CC[C@H]2CN(c3ncnc4[nH]cnc34)C[C@H]2C1 72154110 BBVZNABOUASIEG-AOOOYVTPSA-N 241.298 1.755 0 40 BDAB OCCN(Cc1ccccc1)c1cnccn1 47915158 LKMQBHIRXOUXOH-UHFFFAOYSA-N 229.283 1.476 0 40 BDAB COc1ccc(C)cc1Cc1nnn[nH]1 50705260 WKEVHYHTWSAKRJ-UHFFFAOYSA-N 204.233 1.108 0 40 BDAB CCOC(=O)Cn1ccc(Br)n1 95094180 IMWLWWYQQUKCPH-UHFFFAOYSA-N 233.065 1.209 0 40 BDAB in-vitro CCN(CC)CCCN1CCN2CCC[C@H]2C1 248958383 BUAATDNMODQKNF-AWEZNQCLSA-N 239.407 1.498 0 40 BDAB NC(=O)c1cc(N)ccc1NCc1ccco1 41079775 QIGSHMLANUJYHB-UHFFFAOYSA-N 231.255 1.573 0 40 BDAB Cn1ncnc1COc1ccccc1F 88057463 XCJPZATUFMJDFT-UHFFFAOYSA-N 207.208 1.533 0 40 BDAB O=C(CC1CC1)N1CC[C@H](Oc2ccncn2)C1 575605738 MMTLWPQQLGCUQR-NSHDSACASA-N 247.298 1.256 0 40 BDAB Cc1cc(N2CCC[C@H]2CO)nc(C2CC2)n1 265352178 KPFXHBYPCFDENE-NSHDSACASA-N 233.315 1.624 0 40 BDAB COc1cccc(/C=C\[N+](=O)[O-])c1OC 12358682 OFJZSDMKKDTNHZ-SREVYHEPSA-N 209.201 1.951 0 40 BDAB Cc1cc(C)nc(NC(=S)NC2CC2)n1 13935693 UNPNFEFTCVUUTP-UHFFFAOYSA-N 222.317 1.542 0 40 BDAB c1cnc2[nH]nc(C3CCNCC3)c2c1 19685972 RFFBPMQRXQWYEJ-UHFFFAOYSA-N 202.261 1.425 0 40 BDAB CC(C)COC(=O)N1CCC(C(=O)O)CC1 19815896 VRAMYYGDTFWZHI-UHFFFAOYSA-N 229.276 1.576 0 40 BDAB in-vitro COc1ccc(N)cc1C(=O)N1CCCCC1 20156010 PZJQIXGCJXWGCB-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB O=C([C@H]1CCOC1)N1CC[C@H](OCC2CC2)C1 390831332 RHADFOYFUCBJGZ-RYUDHWBXSA-N 239.315 1.050 0 40 BDAB Cc1ccccc1CN[C@@H]1COC[C@H]1F 585158620 MYZDYXMIRWJMIZ-VXGBXAGGSA-N 209.264 1.822 0 40 BDAB c1cncc(-c2nc3c4c(ncn3n2)CCC4)c1 9577376 WIFJZGJTLBQUOP-UHFFFAOYSA-N 237.266 1.675 0 40 BDAB C/C=C/C(=O)N1CC[C@@H](Oc2ccncn2)C1 575610232 FRZYHHZWOHDZRK-VMZHVLLKSA-N 233.271 1.032 0 40 BDAB C/C=C/[C@@H]1OC(=O)C2=C[C@@H](O)[C@@H](/C=C/C)O[C@H]21 38590173 QXZDESIVIREXNJ-XQJSVKFYSA-N 236.267 1.119 0 40 BDAB C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 62188558 BYIXBWZOSAKZHL-YPMHNXCESA-N 232.327 1.486 0 40 BDAB COC(=O)C(=O)Cc1c(F)cccc1Cl 32015962 DMJZLMZGLFSGHG-UHFFFAOYSA-N 230.622 1.764 0 40 BDAB COc1ncccc1C(=O)NCC1CC1 32760384 WHAHGBXHXAHOCH-UHFFFAOYSA-N 206.245 1.230 0 40 BDAB Cn1nc(C(=O)N2CCCCC2)cc1Cl 159706 CRPGDENPRJLFHT-UHFFFAOYSA-N 227.695 1.700 0 40 BDAB CC(=O)N[C@H]1CCC=C1C1=CCC[C@@H]1NC(C)=O 1713279 HRNCVHIAMNKLCR-KBPBESRZSA-N 248.326 1.436 0 40 BDAB Cc1ccsc1C(=O)NC[C@@H]1CCCO1 22620620 YFJAXMPRQWEIOF-VIFPVBQESA-N 225.313 1.965 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)NC2CC2)c1 7375397 OPRVWFLFZDPZHE-UHFFFAOYSA-N 225.313 1.744 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)Nc1cn[nH]c1 46800348 ZJTHATPVNRGLJK-QMMMGPOBSA-N 234.259 1.755 0 40 BDAB Cc1ccc(N2C[C@@H](C)N[C@H](C)C2)c(N)c1 8702609 ZMBZYVXBSGVVOS-GHMZBOCLSA-N 219.332 1.764 0 40 BDAB Nc1c(F)cccc1OC[C@H]1CCCO1 37420149 CLDDTKFHCQBWNR-MRVPVSSYSA-N 211.236 1.966 0 40 BDAB C[C@H]1C[C@@H]1CNC(=O)Nc1nccs1 43160034 GJJAPNWXHMOOCZ-NKWVEPMBSA-N 211.290 1.921 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)CC(C)(C)C 55429934 BRGJLVMLGSYENY-UHFFFAOYSA-N 223.320 1.815 0 40 BDAB COC(=O)N(C)CC(=O)N1C[C@@H](C)C[C@@H](C)C1 47698315 NLOJGWKVPRCJCH-AOOOYVTPSA-N 242.319 1.189 0 40 BDAB C[C@H]1[C@H](CN)CCN1C(=O)OC(C)(C)C 107155221 ZEGUGBZHMDGDJD-IUCAKERBSA-N 214.309 1.591 0 40 BDAB O=c1c2[nH]c3ccccc3c2ncn1CCCO 2275430 FLCYFBAUXNVXNV-UHFFFAOYSA-N 243.266 1.260 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CCCN2)n1 11805370 QILVMVSMHKJUDZ-VIFPVBQESA-N 205.261 1.081 0 40 BDAB in-vitro CN(Cc1ccsc1)C(=O)c1ccc(=O)[nH]c1 13005668 GCOVTFVRJMOPSR-UHFFFAOYSA-N 248.307 1.709 0 40 BDAB COC(=O)c1ccc(CSC(=N)N)cc1 3865405 DJGDEDOXUYXGOB-UHFFFAOYSA-N 224.285 1.600 0 40 BDAB Oc1nnc(-c2ncc[nH]2)c2ccccc12 13304702 RSHQKXIMSDPOBI-UHFFFAOYSA-N 212.212 1.726 0 40 BDAB CCN1c2ccccc2C(=O)CS1(=O)=O 13362811 NFGUPHSBQSPLCC-UHFFFAOYSA-N 225.269 1.039 0 40 BDAB in-vitro Cc1ccc(OCC(=O)NC(C)(C)C)cn1 63863751 UMOAYCRKZRRYMZ-UHFFFAOYSA-N 222.288 1.684 0 40 BDAB Cc1cc(NC(=O)CCc2ccccn2)no1 49474943 KJAIUKHIQUMDRQ-UHFFFAOYSA-N 231.255 1.949 0 40 BDAB O=C(O)[C@]1(Cc2ccccc2)CCCN1 4240931 LIHLFIASPODZOB-GFCCVEGCSA-N 205.257 1.436 0 40 BDAB CCCCc1ccc(S(=O)(=O)NC)cc1 13948955 UHZHQUZESILVTN-UHFFFAOYSA-N 227.329 1.937 0 40 BDAB CS(=O)(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 65554784 NGYTUPNYBALIQU-NKWVEPMBSA-N 245.266 1.657 0 40 BDAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NC1CC1 14300410 VGGPNEBYKQTTGJ-PELKAZGASA-N 233.267 1.494 0 40 BDAB CC1=C[C@]2(C)[C@H](OC1=O)[C@H]1OC(=O)C(C)=C[C@@]12C 4649448 SGWBVFIDGOMQAI-MHWZDGSBSA-N 248.278 1.756 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ncnc3[nH]cnc23)C1 5687071 VTTAFBQMAUOSRB-RKDXNWHRSA-N 231.303 1.835 0 40 BDAB Cc1cc(C)cc(-n2cc[nH]c(=O)c2=O)c1 6733023 AJMFUUZKMKHLFQ-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1 62619568 IIZUZFRKAIBQCA-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB Cn1ccnc1Sc1ccc2nccnc2n1 95395415 YPRRNYXXMZTVHZ-UHFFFAOYSA-N 243.295 1.910 0 40 BDAB CC(C)CN(CCC(=O)O)C1CCN(C)CC1 69485341 XGJIEZONHMKPTO-UHFFFAOYSA-N 242.363 1.513 0 40 BDAB O=C1NCCc2ncc(Br)cc21 95642689 MAFVYPWCNOGKEE-UHFFFAOYSA-N 227.061 1.130 0 40 BDAB Cn1cc(/C=C/[N+](=O)[O-])c2cccnc21 75824247 RWKAGLUOUCGJHA-GQCTYLIASA-N 203.201 1.821 0 40 BDAB CN(C)[C@@H](C(=O)O)c1noc2ccccc12 114519925 IVSKGCHNMFGSTB-SNVBAGLBSA-N 220.228 1.515 0 40 BDAB CCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1C 22129930 UKAGVVHRYCYKJP-DGCLKSJQSA-N 247.294 1.989 0 40 BDAB CCOc1ccc(NCC(N)=O)cc1OCC 20047266 VHCUJZVWUYAAMA-UHFFFAOYSA-N 238.287 1.381 0 40 BDAB Nc1cc(-c2ccc3nccnc3c2)no1 61415476 ZNYGYZPGTVFJPS-UHFFFAOYSA-N 212.212 1.867 0 40 BDAB COC(=O)c1cccc(N2CCNC[C@@H]2C)c1 39952483 PXFHTEAJPZCKCT-JTQLQIEISA-N 234.299 1.271 0 40 BDAB O=C(O)[C@@H]1CCN(c2ncnc3ccccc23)C1 62132916 BSQXSENNGMJZRL-SECBINFHSA-N 243.266 1.541 0 40 BDAB O=C(O)[C@H]1C[C@]12CCOc1ccc(F)cc12 217037156 NLELASJUJRQTIP-SKDRFNHKSA-N 222.215 1.951 0 40 BDAB COc1cc(C)cc(OC)c1[C@@H]1C[C@H]1N 1535668639 QZIFMDNBAVXLGF-RKDXNWHRSA-N 207.273 1.827 0 40 BDAB Cc1cc([C@@H]2CCCN2C=O)cnc1N 72218427 OYIYNRXXPZTWLE-JTQLQIEISA-N 205.261 1.266 0 40 BDAB COc1cccc2c(Cl)nc(N)nc12 34742528 JTPWONLDCZSTAX-UHFFFAOYSA-N 209.636 1.874 0 40 BDAB CC(=O)N1CCC[C@H]1C(=O)N1CCC(C)CC1 36107279 MMLVQWDZCFFHPR-LBPRGKRZSA-N 238.331 1.256 0 40 BDAB CCOc1ccnc(COC(C)=O)c1C 34431202 ONRNKJOAEKKQAH-UHFFFAOYSA-N 209.245 1.852 0 40 BDAB O=C(CCc1ccccc1F)N1CCOCC1 32714788 NSIWOVSLCGFNPV-UHFFFAOYSA-N 237.274 1.617 0 40 BDAB CC[C@H]1CN(Cc2ccccc2C(=O)O)CCN1 39952374 RGZCTVARQBKYNE-LBPRGKRZSA-N 248.326 1.569 0 40 BDAB CNCC(=O)c1ccc(Br)cc1 41249528 ROCPAVBERYRYOQ-UHFFFAOYSA-N 228.089 1.851 0 40 BDAB COc1cc(OC)c(CN)cc1Br 83158570 NPGUBLJDXVPKDN-UHFFFAOYSA-N 246.104 1.925 0 40 BDAB COc1cccc2ccc(=O)n(CC(=O)O)c12 41671316 YRLZBFNPRKAILT-UHFFFAOYSA-N 233.223 1.095 0 40 BDAB Nc1cccc(OCC(=O)n2cccc2)c1 225398711 IGYDVACTAQVFRE-UHFFFAOYSA-N 216.240 1.790 0 40 BDAB Nc1ccc(N2CCOCC2=O)cc1Cl 82656505 YDDQYFXTXWMDOE-UHFFFAOYSA-N 226.663 1.285 0 40 BDAB NC(=O)c1cc(N)cc(SC(F)(F)F)c1 43463440 CBSKITHTDPAHCW-UHFFFAOYSA-N 236.218 1.980 0 40 BDAB C[C@@H](NC(=O)NCC(F)F)c1ccncc1F 225758611 GPHCPWRGFOFOCF-ZCFIWIBFSA-N 247.220 1.846 0 40 BDAB c1ccc2c(NC3CNC3)ncnc2c1 83351149 HONUBIONPLCTDT-UHFFFAOYSA-N 200.245 1.014 0 40 BDAB CN[C@H](C(=O)O)[C@H](C)OCc1ccccc1 147029325 QIBXPQVJECBKPY-ONGXEEELSA-N 223.272 1.264 0 40 BDAB N[C@@H]1CCN(CCCn2cnc3ccccc32)C1 96523480 WELBYCAOOLNBGX-GFCCVEGCSA-N 244.342 1.459 0 40 BDAB O=C(c1cnsn1)N1CC[C@@H]2CCCC[C@@H]21 95393449 WQICXPDCANXHSJ-WPRPVWTQSA-N 237.328 1.943 0 40 BDAB CCN1CCC2(CCN(CC3CC3)CC2)C1=O 96046756 OJNUBXOODUANEJ-UHFFFAOYSA-N 236.359 1.731 0 40 BDAB CN1CCN(C(=O)NC2CC2)Cc2cccnc21 96260840 MWDDCKGNCSTJSS-UHFFFAOYSA-N 246.314 1.205 0 40 BDAB COCc1cc(Cl)cnc1C(=O)O 143696552 HFWOJXWCRPOANO-UHFFFAOYSA-N 201.609 1.580 0 40 BDAB CC[C@H]([C@H](O)C(C)(C)C)S(=O)(=O)CC 96519597 DNPMKSYTFAZMAX-BDAKNGLRSA-N 222.350 1.607 0 40 BDAB COCCOCOc1ccc(Cl)cc1CO 98175540 RBUCQAANHGFTNA-UHFFFAOYSA-N 246.690 1.832 0 40 BDAB COc1nc2c(OC)cccc2cc1N 685938023 AKUKYYGXXFIWGM-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB Cc1nn(C)c(C)c1CNCc1ncc[nH]1 70621340 HIXORQVNKKDUKZ-UHFFFAOYSA-N 219.292 1.050 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](CN)C2(CC2)C1 83339327 DZCWTVVWRRSCRM-JTQLQIEISA-N 240.347 1.982 0 40 BDAB OCCCCCCN1CCCOCC1 95408852 IVTNXKPFGVGIHW-UHFFFAOYSA-N 201.310 1.261 0 40 BDAB COC(=O)c1ccc(N2CCCC2)c(N)c1 8726048 YUNBFGSIPUOKRU-UHFFFAOYSA-N 220.272 1.656 0 40 BDAB in-vitro CC[C@H](CO)NC1CCN(C(C)C)CC1 20194513 FUIAQUYIFPIXHC-LLVKDONJSA-N 214.353 1.220 0 40 BDAB CC1(C)OC(=O)[C@@]2(O1)C(=O)[C@@H]1CCCC[C@@]12C 5741763 DJUJGMNSXJSIFT-HJIKLVIJSA-N 238.283 1.814 0 40 BDAB CC1CCN(c2ncccc2C(N)=O)CC1 12989587 MNOXJQJWKZYLPK-UHFFFAOYSA-N 219.288 1.417 0 40 BDAB C[C@@H]1NC(=S)N(C[C@H](C)c2ccccc2)C1=O 14112466 UUPKPAHLNKVNJB-UWVGGRQHSA-N 248.351 1.895 0 40 BDAB CCC(=O)NC(=S)NNc1ccccc1 14257574 BJASFUAYCJQCIV-UHFFFAOYSA-N 223.301 1.414 0 40 BDAB CCN1CCN(C[C@@H](N)Cc2ccccc2)CC1 19852588 SJOMSWXJOFMPEU-HNNXBMFYSA-N 247.386 1.194 0 40 BDAB CCN1CCC[C@@H]1c1cccc(C(=O)NC)n1 205675426 DODYLWFIYADOOC-GFCCVEGCSA-N 233.315 1.598 0 40 BDAB CC(=O)Nc1cccc(C(=O)N2CCOCC2)c1 13615528 CBJXEPVQJOLFMS-UHFFFAOYSA-N 248.282 1.117 0 40 BDAB COCCNc1nnc(-c2ccccn2)s1 12158423 ZISOVEZMVHTMCV-UHFFFAOYSA-N 236.300 1.658 0 40 BDAB c1cc2sc(-n3ccnc3)nc2cn1 1537958115 CQHSFXPSSSLZBZ-UHFFFAOYSA-N 202.242 1.877 0 40 BDAB O=C(NC1CC1)c1cc(-c2ccccc2)[nH]n1 7774632 ZUMLGJREPGCOPF-UHFFFAOYSA-N 227.267 1.969 0 40 BDAB O[C@H]1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 100645494 NERPUNDHAOPKPP-CLLJXQQHSA-N 203.285 1.499 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2N)C[C@@H](C)O1 20280989 JVWLOBQTINYITA-AOOOYVTPSA-N 234.299 1.518 0 40 BDAB CCn1c(=O)c(NC)nc2ccccc21 6705 ZQAGGAUAOFYNIB-UHFFFAOYSA-N 203.245 1.458 0 40 BDAB in-man CC(C)NC(=O)Nc1ccc(O)c(C(=O)O)c1 20209145 BPBFQUIEYLITPP-UHFFFAOYSA-N 238.243 1.620 0 40 BDAB in-vitro CC1=CC[C@@H]2C(=O)N(c3ncccn3)C(=O)[C@H]2C1 100802312 TYZQUGZRFPQBJZ-UWVGGRQHSA-N 243.266 1.322 0 40 BDAB O=C(NCc1ccc(F)cc1)c1cnns1 40554595 RMKVCHKOBYZZPJ-UHFFFAOYSA-N 237.259 1.607 0 40 BDAB COCCC(=O)Nc1ccccc1[S@@](C)=O 83898026 UMANUBLNKMRWGL-INIZCTEOSA-N 241.312 1.399 0 40 BDAB O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 1467754 FGCTZJMAHLGRBY-UHFFFAOYSA-N 237.299 1.404 0 40 BDAB CSc1nc2[nH]c(=O)[nH]c2c(=S)[nH]1 1652034 LRWXUPIRIFLZRJ-UHFFFAOYSA-N 214.275 1.031 0 40 BDAB O=C(CCc1cscn1)OC[C@H]1CCCO1 78698658 VMWKUERDPVVXRL-SNVBAGLBSA-N 241.312 1.798 0 40 BDAB CCOC(=O)N[C@H](C(=O)OCC)C(F)(F)F 3161560 YKVQQBYRVSSEGV-RXMQYKEDSA-N 243.181 1.227 0 40 BDAB Cc1c(C)[n+]([O-])c(-c2ccc(F)cc2)n1O 3190196 ABZQHMFHHGOBOA-UHFFFAOYSA-N 222.219 1.782 0 40 BDAB CN(C)C(=S)Oc1ccccc1C=O 3351106 RJOPOFZNVPIVKV-UHFFFAOYSA-N 209.270 1.724 0 40 BDAB O=C1[C@H](C2CCCCC2)CCCC1(CO)CO 4897329 ORMNNSSMLLNZTP-LBPRGKRZSA-N 240.343 1.907 0 40 BDAB Cc1n[nH]c2c1[C@@H](c1cccnc1)N(C)C2=O 6747796 VSVDSYIZPWUUPC-LLVKDONJSA-N 228.255 1.288 0 40 BDAB CC[C@H](C)[C@H](C(=O)O)n1cccc1C=O 12404611 ZRGWPEFIQVEQTO-WCBMZHEXSA-N 209.245 1.972 0 40 BDAB O=C(NCCc1cccnc1)c1ccco1 23874723 SDIMYKHPLNNQQX-UHFFFAOYSA-N 216.240 1.647 0 40 BDAB COCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 105699927 MQAUVLWCDUZYDV-VPOLOUISSA-N 211.305 1.574 0 40 BDAB CCC(=O)Nc1ccnc(-c2cccnc2)n1 1403191 GLNLHTHXORPIAX-UHFFFAOYSA-N 228.255 1.887 0 40 BDAB O=C1c2ccccc2O[C@@]2(C(=O)O)C[C@H]12 103702382 QSIZZYYLHZVVLH-HQJQHLMTSA-N 204.181 1.105 0 40 BDAB CCOC(=O)[C@@H](O)P(=O)(OCC)OCC 22058854 MDVCTWZZBWHUEB-QMMMGPOBSA-N 240.192 1.134 0 40 BDAB in-vitro CCc1ccccc1N1C[C@@H](C(=O)NC)CC1=O 20371523 KSPYBIMKHRUHSI-NSHDSACASA-N 246.310 1.348 0 40 BDAB CCOC(=O)C1[C@H]2CN(Cc3ccccc3)C[C@H]12 100217961 YUKFHBYDDJRSIY-STQMWFEESA-N 245.322 1.928 0 40 BDAB CON(C)C(=O)c1cccnc1SC 36395852 XCKGKLOMNXEHJQ-UHFFFAOYSA-N 212.274 1.437 0 40 BDAB CON(C)C(=O)c1ccc(-n2ccnc2)cc1 36393559 SHAZFJOCOPZENU-UHFFFAOYSA-N 231.255 1.506 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CNC[C@@H]21 36379920 HODGRZURVLFVKM-UTLUCORTSA-N 226.320 1.509 0 40 BDAB COc1ccc([C@@H](C)NS(C)(=O)=O)cc1F 48332139 YNCVSVYDAGKXBX-SSDOTTSWSA-N 247.291 1.445 0 40 BDAB Cc1c[nH]c(=O)n1-c1ccc([C@@H](C)N)cc1 38343237 UYEIEGLYUGHKSN-SECBINFHSA-N 217.272 1.494 0 40 BDAB CC(C)C(=O)NC[C@H]1CCCN(C(C)C)C1 63693680 QCMOKYGCJWFHBU-GFCCVEGCSA-N 226.364 1.879 0 40 BDAB CN(C)CCCNC[C@H]1CCOC(C)(C)C1 4073255 SLEPVAIBAAAITG-LBPRGKRZSA-N 228.380 1.733 0 40 BDAB biogenic C[C@@H]1C[C@H]2c3ccccc3N[C@@H]2C(=O)N1 5042506 LMYZJBVDFKQCJV-HDBBIHSSSA-N 202.257 1.473 0 40 BDAB Nc1c(C(=O)N2CCOCC2)oc2ccccc12 4218562 QYUNQEYHKHKTFE-UHFFFAOYSA-N 246.266 1.487 0 40 BDAB CC(C)[C@H]1CC(=O)NC2=C1C(=O)OC2(C)C 72324801 XRLDLFOQCUEXSX-SSDOTTSWSA-N 223.272 1.368 0 40 BDAB biogenic CC(C)[C@H](OC[C@@H]1CCCO1)C(=O)O 19486275 ZTTIAZCVZOGTEI-IUCAKERBSA-N 202.250 1.291 0 40 BDAB in-vitro O=C(O)[C@H](Sc1nnc[nH]1)c1ccccc1 5731481 QZYOJXIOCFFONL-MRVPVSSYSA-N 235.268 1.723 0 40 BDAB COC(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1 71415945 YSWCZCGKKCNQSF-GFCCVEGCSA-N 247.294 1.712 0 40 BDAB CC[C@@H](C)NC(=O)c1n[nH]c(=O)c2ccccc12 8579549 CYHXDWIKKZSCKB-MRVPVSSYSA-N 245.282 1.451 0 40 BDAB O=[S@](CCn1cccn1)c1cccs1 95971744 WNRLASRORILJJF-AWEZNQCLSA-N 226.326 1.752 0 40 BDAB Cc1ccc2c(c1)[C@@](C)(C(=O)O)CC(=O)N2C 62712430 CMXUXDBCEFJKOL-ZDUSSCGKSA-N 233.267 1.704 0 40 BDAB Oc1nnc2cc(Sc3ccccc3)ncn12 33268033 ZVWUAOHMBFUHLD-UHFFFAOYSA-N 244.279 1.981 0 40 BDAB Cc1c(C(=O)NC2CC2)cnn1-c1ccccn1 32815818 XOJKCCDMYPZVFI-UHFFFAOYSA-N 242.282 1.468 0 40 BDAB CC(C)N[C@@H](C)C(=O)c1ccc2c(c1)OCO2 219443699 ZGELXFOIEWJEFM-VIFPVBQESA-N 235.283 1.985 0 40 BDAB in-vitro COC(=O)[C@]12CC[C@H](O1)c1ccccc12 217723619 RTDPQLZFYFCXED-CMPLNLGQSA-N 204.225 1.920 0 40 BDAB O=C(O)c1cccc(OC2CSC2)c1 36720715 GZGVXFXMMXZSMO-UHFFFAOYSA-N 210.254 1.879 0 40 BDAB Cc1ccc(C(=O)N2CCOCC2)cc1F 52538869 ARRQXVYRPZLHMP-UHFFFAOYSA-N 223.247 1.607 0 40 BDAB N[C@@H](Cc1cc(F)ccc1Cl)C(=O)O 39712916 WVNWJVNJWVYSDC-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB NCc1nc(-c2ccc(F)cc2F)no1 72324023 HYDQLTPVCKGXGS-UHFFFAOYSA-N 211.171 1.474 0 40 BDAB CNCc1ccc(N2CCCC2)nc1C 72224530 CDTNOTQVUFMPHL-UHFFFAOYSA-N 205.305 1.710 0 40 BDAB OCc1ccc2c(CN3CCNCC3)c[nH]c2c1 30822960 NERVJILYWKREBO-UHFFFAOYSA-N 245.326 1.065 0 40 BDAB Nc1nccc([C@H]2CCN(CC3CC3)C2)n1 72383324 ZABXUIGRLCJRIE-JTQLQIEISA-N 218.304 1.258 0 40 BDAB Nc1c(N=O)c(=O)[nH]c(=S)n1-c1ccccc1 72323984 QTCSFOMLZYTWJQ-UHFFFAOYSA-N 248.267 1.875 0 40 BDAB O=S(=O)(NCl)c1ccc(Cl)cc1 34485804 KZLFVPLUBZYHFV-UHFFFAOYSA-N 226.084 1.772 0 40 BDAB c1ccc(CN2CCOC3(CCNCC3)C2)cc1 85224253 AWHHKKHMEIVLFM-UHFFFAOYSA-N 246.354 1.641 0 40 BDAB COC(=O)c1ccc(Cl)c2c1NC(=O)C2 199822851 DIVMGCXJELYTMB-UHFFFAOYSA-N 225.631 1.621 0 40 BDAB CC(=O)NC(=O)c1ccc(-c2cccc(N)c2)o1 85346777 BUTBKMRVKKTOOT-UHFFFAOYSA-N 244.250 1.805 0 40 BDAB COC(=O)CC(=O)c1cc(F)cc(F)c1 87282836 LOAANQFTDUHORO-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB O=C([C@@H]1CCCCCN1)N1CCCCCC1 80993017 DWHBSZHJLYDLAW-LBPRGKRZSA-N 224.348 1.921 0 40 BDAB O=C(Cc1cccs1)N1CCn2nccc2C1 238833242 GKJAPGOILFRKOI-UHFFFAOYSA-N 247.323 1.530 0 40 BDAB CCCn1nc(C(=O)OCC)c(Cl)c1N 95094657 AZZBCLRGAHXZIK-UHFFFAOYSA-N 231.683 1.705 0 40 BDAB CSc1nnc(CO)n1C1CCCCC1 96530471 VZZLHTKLOJKKFS-UHFFFAOYSA-N 227.333 1.998 0 40 BDAB CC(C)(C)[C@H]1OCCC[C@H]1CNS(C)(=O)=O 98010533 XEXUHZUBOOJHBY-UWVGGRQHSA-N 249.376 1.377 0 40 BDAB O=C(Oc1ccccc1)N1C[C@@H]2CNC[C@H]2C1 90321778 RDPGOLKUJJFFLH-QWRGUYRKSA-N 232.283 1.337 0 40 BDAB Cc1nc2ccc([C@H]3NC(=O)CN3C)cc2s1 335877828 BNFSHBAFUQWYNH-LBPRGKRZSA-N 247.323 1.665 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)c1cccc(C)c1 96524849 CUAMCGFUXCZKCP-CMPLNLGQSA-N 241.356 1.818 0 40 BDAB N[C@H](Cc1cccc(-c2ccccn2)c1)C(=O)O 575440518 NONOWZDEZLPCGN-GFCCVEGCSA-N 242.278 1.703 0 40 BDAB CO[C@@H]1CN(C(=O)[C@H]2C[C@H]2C)Cc2cccn2C1 575406298 WOMPYYRGTFQJSC-WXHSDQCUSA-N 248.326 1.501 0 40 BDAB CN(C)[C@H]1CCN(c2ccc(N)cc2F)C1 62965560 NUOMYIPHFZUPIF-JTQLQIEISA-N 223.295 1.548 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@@H]1O 953114269 YFAUWRIIHXDPOT-HLTSFMKQSA-N 213.277 1.582 0 40 BDAB Oc1ccc(OCCN2CCCC2)cc1 34092229 XSEFULQLNFBAGY-UHFFFAOYSA-N 207.273 1.867 0 40 BDAB Cn1nc2c(c1CN1CC(F)C1)CSCC2 894446919 YLDXBGUHWGFSSK-UHFFFAOYSA-N 241.335 1.363 0 40 BDAB COc1cc(OC)cc(C2OCCO2)c1 44227499 JQNWRIDXOJJUIG-UHFFFAOYSA-N 210.229 1.749 0 40 BDAB CO[C@@H](CNC(=O)C1CCCC1)C(C)C 76091618 ZUPYCLIXSSNPSI-NSHDSACASA-N 213.321 1.964 0 40 BDAB C[C@@H](N)c1noc(Cc2ccccc2)n1 41052172 CHEZCXNPSVEFKN-MRVPVSSYSA-N 203.245 1.680 0 40 BDAB in-vitro C[C@H](NCC[C@@H]1CCOC1)[C@H]1CCCO1 95452903 GJODFQKHKGPRBY-QJPTWQEYSA-N 213.321 1.570 0 40 BDAB O=C(Cc1ccccc1F)N1CCOCC1 12973804 NXEMFPFCOQODDK-UHFFFAOYSA-N 223.247 1.227 0 40 BDAB COc1cc(Br)c(CCN)cc1O 34584330 VATHVOGHZWSUTL-UHFFFAOYSA-N 246.104 1.665 0 40 BDAB C[C@@H](CCCO)N[C@H]1CSC1(C)C 388815810 SFIMWHXUVLFQPZ-IUCAKERBSA-N 203.351 1.631 0 40 BDAB O=C(NCCCO)Nc1ccccc1F 12785062 ADOQOXKXZDGNEF-UHFFFAOYSA-N 212.224 1.330 0 40 BDAB CCOC(=O)[C@@H]1C(=O)N[C@H](C)[C@@H]1c1ccccc1 13115980 WVWCPWNZJHBXJB-JLLWLGSASA-N 247.294 1.468 0 40 BDAB O=C(O)c1ccc(F)cc1NC(=O)C1CC1 13304987 YTVVSCIQEWCZAH-UHFFFAOYSA-N 223.203 1.872 0 40 BDAB Cc1cnccc1I 14983067 NSTUUHPBPDFGMR-UHFFFAOYSA-N 219.025 1.995 0 40 BDAB COC(=O)c1ccc2nc3ccccc3n2n1 16194258 YLDYTFGZCCUGDQ-UHFFFAOYSA-N 227.223 1.669 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(F)c(F)c1F 16651093 FCJXKLZXZCLPHO-ZCFIWIBFSA-N 247.216 1.869 0 40 BDAB Cc1cc(CNCc2cn(C)nc2C)n(C)n1 168738313 SWKPHIPBTNEPGN-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB Cc1cc(-c2cccc(C[C@@H]3CCNC3)n2)n[nH]1 205686028 NALBUYWRESMEFD-NSHDSACASA-N 242.326 1.932 0 40 BDAB CC(=O)N(C)[C@H]1CCCN(c2ccccn2)C1 205694017 VGICKJRKXVQUGH-LBPRGKRZSA-N 233.315 1.529 0 40 BDAB CCCCS(=O)(=O)[C@@H]1CCCC1=O 1762029 XCTQAWQDXBWPAD-SECBINFHSA-N 204.291 1.323 0 40 BDAB C[C@](O)(CN1CCCOCC1)C(F)(F)F 308875873 CWMBOCRYPNDHJF-QMMMGPOBSA-N 227.226 1.022 0 40 BDAB CCCN1C(=O)[C@H](NC(C)=O)c2ccccc21 539815 KQQZSYBNSQPKFA-GFCCVEGCSA-N 232.283 1.620 0 40 BDAB CNC(=O)NCc1ccc(C(=O)NC(C)C)cc1 1559369 NIKOBJAIBRCCLG-UHFFFAOYSA-N 249.314 1.254 0 40 BDAB Cc1occc1C(=O)NCCN1CCCCC1 20295964 KEWJEGKDUZRHPP-UHFFFAOYSA-N 236.315 1.804 0 40 BDAB O=C(O)Cn1c(-c2ccccc2)n[nH]c1=S 32099939 LLSYGKQHAYFNCR-UHFFFAOYSA-N 235.268 1.692 0 40 BDAB CC(=O)NC(=O)[C@@H](C(C)=O)c1ccccc1 262701 JVNXBQANPCDBGN-NSHDSACASA-N 219.240 1.022 0 40 BDAB CN1CCN(c2ccc(N)c(Cl)c2)CC1 82656487 HGPYDFJJYCZWID-UHFFFAOYSA-N 225.723 1.674 0 40 BDAB CCCCn1c(C)nc2c(cnn2C)c1=O 1580086 JBZFVQDCAVZAFQ-UHFFFAOYSA-N 220.276 1.239 0 40 BDAB CC[C@@H](C)C(=O)OC[C@@H]1CCCN1C(N)=O 78803589 CKFUTLLWUXKGOW-BDAKNGLRSA-N 228.292 1.119 0 40 BDAB COC(=O)c1cc2c(c(C(=O)OC)c1)CCC2 1855745 CPAXYJIOFMNLBW-UHFFFAOYSA-N 234.251 1.749 0 40 BDAB CN(C)CCNC(=O)c1cccc2c1ccn2C 79191217 ISDOYOLQWMCDRG-UHFFFAOYSA-N 245.326 1.470 0 40 BDAB biogenic Cc1csc(N2CCC[C@@H](C(=O)O)C2)n1 22173971 PPQOXDSSWJFEEK-MRVPVSSYSA-N 226.301 1.753 0 40 BDAB in-vitro CC(C)(C)CC(=O)NCCCn1cncn1 41862024 CWKOWESCPRJUIL-UHFFFAOYSA-N 224.308 1.221 0 40 BDAB CC(C)(C)c1ccc(C(=O)OCC(N)=O)cc1 3514769 ZFVCHIYEERGODT-UHFFFAOYSA-N 235.283 1.626 0 40 BDAB CC(C)CO[C@@H](C)C(=O)NCc1ccco1 42377856 QUKZCTMCBTVKCS-JTQLQIEISA-N 225.288 1.957 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1ccc(Cl)cc1 56958639 UOAQYJHCQPXLOP-UWVGGRQHSA-N 225.675 1.728 0 40 BDAB CC(C)[C@H](C(=O)O)S(=O)(=O)C1CCCCC1 37684746 RZCUHVRKXPGBBB-SNVBAGLBSA-N 248.344 1.843 0 40 BDAB in-vitro Nc1nnc(CCSc2ccccc2)o1 26422427 YQRSNFWUSGHUIS-UHFFFAOYSA-N 221.285 1.987 0 40 BDAB in-vitro Cc1cc(N)nc(SCc2nc(C)no2)n1 26512916 VUJFVULKZIXJGI-UHFFFAOYSA-N 237.288 1.351 0 40 BDAB O=C(O)c1nnsc1-c1ccccc1 1842912 XPQVOJPPGWAQKB-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB in-vitro CC(=O)N1CC[C@H](c2ccc(N)cc2)C1 107373240 HYSOQOFISGCDSS-NSHDSACASA-N 204.273 1.605 0 40 BDAB CCOC(=O)[C@@H]1CN1Cc1ccccc1 35940180 KTFLKESPVAEOIJ-AMGKYWFPSA-N 205.257 1.434 0 40 BDAB CCOC(=O)C(=O)CC(=O)c1ccccc1C 100407695 YCWBXRFSGIUMMQ-UHFFFAOYSA-N 234.251 1.700 0 40 BDAB CCOC(=O)N1[C@H]2CC[C@@H](C2)N1C(=O)OCC 100341783 TUEQNNCNWZESSI-IUCAKERBSA-N 242.275 1.753 0 40 BDAB C[C@H](N)C(=O)N[C@H](C)Cc1ccccc1 62188592 PQUCEBXIEKEPHQ-ZJUUUORDSA-N 206.289 1.081 0 40 BDAB CC[C@H]1CN(C(=O)[C@@H](N)c2ccccc2)CCO1 36770001 VVNHDJPJKOPMMB-STQMWFEESA-N 248.326 1.324 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)[C@@H](N)CC(C)C 36736531 OUXJXKCOPDSPQN-VIFPVBQESA-N 224.308 1.338 0 40 BDAB Nc1cc2c(cc1Br)NC(=O)CO2 36924230 HFPXSUNGQVRGQL-UHFFFAOYSA-N 243.060 1.362 0 40 BDAB in-vitro CCCCC(=O)N(C)CCCC(=O)O 36923853 DBUKQVUOPSIYKC-UHFFFAOYSA-N 201.266 1.500 0 40 BDAB Cc1ccc(CN[C@@H]2CCCCNC2=O)o1 36976862 XKXDAHOMECTMFA-LLVKDONJSA-N 222.288 1.346 0 40 BDAB Cc1nn(-c2cccc(Cl)c2)nc1C(N)=O 62719944 VFIMIQWJSBSJKH-UHFFFAOYSA-N 236.662 1.328 0 40 BDAB O=C(C[C@H]1COCCN1)c1ccccc1 71373321 XHVLUTQIIVXHCI-NSHDSACASA-N 205.257 1.248 0 40 BDAB in-vitro CC[C@H](C(=O)O)N(C)Cc1ccccc1 5599210 DZCZECKTQMMTSB-LLVKDONJSA-N 207.273 1.982 0 40 BDAB COc1ccc(C(=O)NC2CC2)c(F)c1 7135415 GDCIHWSLJUMZPS-UHFFFAOYSA-N 209.220 1.727 0 40 BDAB COCCN1CCC[C@@H](N2CCCCCC2)C1 69563207 ISTQNAXFSPFMMG-CQSZACIVSA-N 240.391 1.973 0 40 BDAB Brc1ccc(C2OCCO2)nc1 8698181 VYCADPDVDFTZFI-UHFFFAOYSA-N 230.061 1.890 0 40 BDAB Cc1ccc(N2C(=O)CC(=O)NC2=O)c(C)c1 8764095 ACDUXFLNNGLJKA-UHFFFAOYSA-N 232.239 1.276 0 40 BDAB COCCOCCOc1ccccc1F 85149785 HJSCRRQIHMPUBI-UHFFFAOYSA-N 214.236 1.868 0 40 BDAB CCc1nsc(N2CC[C@]3(CCOC3)C2)n1 89295511 XHHPMPGVDKNDIS-NSHDSACASA-N 239.344 1.717 0 40 BDAB COCc1nn(C/C=C/c2ccccc2)c(=O)o1 89420487 BMDVPOADRCUYPF-VMPITWQZSA-N 246.266 1.696 0 40 BDAB Nc1ccccc1CC(=O)OCC1CC1 20155724 SMVWMZNFWLPNNM-UHFFFAOYSA-N 205.257 1.765 0 40 BDAB Cn1c(Cl)nc2ccsc2c1=O 306530532 HCEMUHQKORPUPO-UHFFFAOYSA-N 200.650 1.648 0 40 BDAB O=c1[nH]c(CNC2CC2)nc2ccccc12 36803860 NQTNELFGQVHKOM-UHFFFAOYSA-N 215.256 1.175 0 40 BDAB COC(=O)c1c2c(c(C)c3c1[C@@H](C)C3=O)C(=O)C2 3847844 LCBROXFHJCPERX-ZCFIWIBFSA-N 244.246 1.820 0 40 BDAB biogenic CC(=O)N1CCC[C@H](c2nc(C)cc(C)n2)C1 72381541 OZULADWWTCVNNA-LBPRGKRZSA-N 233.315 1.819 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)[C@@H]1CCCN1 72208316 UHWOETRDJGJSHV-OLZOCXBDSA-N 232.327 1.658 0 40 BDAB O=C(NC[C@@H](O)C(F)(F)F)c1ccccc1 59130212 WUARRUTVBZIGFS-MRVPVSSYSA-N 233.189 1.340 0 40 BDAB COc1ccc([C@]23CCC(=O)N2CCCN3)cc1 35572382 GXSGJOLMGFVYKO-AWEZNQCLSA-N 246.310 1.464 0 40 BDAB O=C(O)[C@@H]1CC[C@@H](C(=O)Nc2ccccn2)C1 71405199 ABPQPZVEEIOCGY-RKDXNWHRSA-N 234.255 1.521 0 40 BDAB Cc1cccc(OC[C@@H](O)CNC2CC2)c1C 33465453 ZJMZORXHJZZATF-ZDUSSCGKSA-N 235.327 1.795 0 40 BDAB CC(C)COc1c(CC(=O)O)cnn1C 72226175 XFJNXRVPUQUJFM-UHFFFAOYSA-N 212.249 1.082 0 40 BDAB Cc1cc(C2=NCCC2)cnc1N1CCOCC1 72219321 IFZBLOQDTGDRSD-UHFFFAOYSA-N 245.326 1.810 0 40 BDAB NCCc1ccnc(Br)c1 44397900 NZWKKQOBJFEEAW-UHFFFAOYSA-N 201.067 1.345 0 40 BDAB CO[C@H](C)c1noc(-c2ccc3nncn3c2)n1 85246006 ASBJBIFSFBICHF-SSDOTTSWSA-N 245.242 1.487 0 40 BDAB C[C@@H]1CN(CCF)CCN1C(=O)OC(C)(C)C 225453762 ORPLTYXIANACON-SNVBAGLBSA-N 246.326 1.897 0 40 BDAB CNC(=O)c1ccc2nc(Cl)oc2c1 225973358 LIXMRERDDJCESZ-UHFFFAOYSA-N 210.620 1.841 0 40 BDAB CCOC(=O)[C@H](C)[S@@](=O)c1cccc(F)c1 87112204 DIWMVFOEINFNCP-PWJLMRLQSA-N 244.287 1.885 0 40 BDAB CCc1ccc(C(=O)NC2CCN(C)CC2)o1 40520919 MFYJQGSUGZFSON-UHFFFAOYSA-N 236.315 1.666 0 40 BDAB COc1cc(OC)c([C@@H](C)NN)c(OC)c1 82540439 HNELVEWGNZCKAX-SSDOTTSWSA-N 226.276 1.237 0 40 BDAB Cc1nn(-c2ccc(Cl)cc2)nc1N 89262529 STEJVSXPZQOOOJ-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB CSC[C@@H](C)C(=O)N(C)[C@H]1CCCN(C)C1 96423478 JGSWJUSVWMZFJJ-MNOVXSKESA-N 244.404 1.538 0 40 BDAB Cn1cccc1C(=O)N1CCC[C@@H]1CF 334189520 HPDYGUMOZZKRTI-SECBINFHSA-N 210.252 1.599 0 40 BDAB COc1cc(OC)c(C(=O)C[S@@](C)=O)s1 96190549 WWKQYPJHODBSNK-HNNXBMFYSA-N 248.325 1.327 0 40 BDAB C[C@H]1C[C@@H](C(=O)N2CCOCC2(C)C)CCO1 95988803 KQRSOXCLCMJRKB-QWRGUYRKSA-N 241.331 1.439 0 40 BDAB COc1c(CNC[C@@H](C)O)ccc(C)c1C 95094888 LWFWABRHKIZMRL-SNVBAGLBSA-N 223.316 1.782 0 40 BDAB Cc1cc(C)c(C(=O)N2CC[C@@]3(CCOC3)C2)[nH]1 98020275 XWMKVSXDHSXAIZ-CQSZACIVSA-N 248.326 1.884 0 40 BDAB CNc1ncc(C=O)cc1Br 242701689 WKCWAIHYQQNZSW-UHFFFAOYSA-N 215.050 1.698 0 40 BDAB CCCCCn1ccc([C@H](O)CCO)n1 242463849 DOMFRXRSAGAFAX-LLVKDONJSA-N 212.293 1.489 0 40 BDAB COn1c(-c2ccc(C)cc2)nc(C)c1C(=O)O 575410805 BLGJJLBZLCRKJV-UHFFFAOYSA-N 246.266 1.924 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)C(C)C)C1 35176116 STWNIYRLGOPZJH-JTQLQIEISA-N 227.304 1.444 0 40 BDAB O=C(NCC(F)F)c1ccc(Cl)o1 73165449 ULORAEPIJLAYFW-UHFFFAOYSA-N 209.579 1.928 0 40 BDAB CN(CC1(O)CCCC1)c1ncccn1 95973094 QUAZHRAZLVOLHN-UHFFFAOYSA-N 207.277 1.218 0 40 BDAB Cn1cnc2c(N3CC[C@@H](CF)C3)ncnc21 882842064 LTIAYWSEVWQGIH-QMMMGPOBSA-N 235.266 1.159 0 40 BDAB CC[C@H](NC[C@@]1(C)CCCO1)C(=O)OC 168386378 RTDSCNPCRLHQEH-GXSJLCMTSA-N 215.293 1.097 0 40 BDAB COC(=O)/N=c1\[nH]c2ccc(SC)cc2[nH]1 5115566 KOELMGUJAFAZST-UHFFFAOYSA-N 237.284 1.885 0 40 BDAB in-vitro COCCCNC(=S)Nc1ncccc1C 13837342 ZZMCMFPPBSHIAU-UHFFFAOYSA-N 239.344 1.713 0 40 BDAB CCCC[C@@H](CC)CC1C(=O)NC(=O)NC1=O 5553543 WGYMXBZLBIYQID-MRVPVSSYSA-N 240.303 1.575 0 40 BDAB CCOC(=O)/C=C\c1c[nH]c(C(=O)OCC)c1 17005620 ZXSDYTWAFDUANC-WAYWQWQTSA-N 237.255 1.768 0 40 BDAB COCCC(=O)N1[C@H]2CC[C@@H]1c1cccnc1C2 19593059 DCVQTBJWSSXJSS-GXFFZTMASA-N 246.310 1.706 0 40 BDAB CN(C)C(=O)C1(C)CCN(c2ncccn2)CC1 205673668 QONQVLFWVLUBEC-UHFFFAOYSA-N 248.330 1.171 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCNC[C@H]1F 205849412 YFIXLOOYHRDQJF-RKDXNWHRSA-N 232.299 1.459 0 40 BDAB CC(C)C(=O)N1CCC[C@H](Cc2cnccn2)C1 205700273 HQXOOCJKABWTJB-GFCCVEGCSA-N 247.342 1.914 0 40 BDAB OC[C@@H]1[C@@H]2CCCN2O[C@@H]1/C=C/c1ccoc1 1616804 WSCBDIITFNPYBC-SPZUQMAPSA-N 235.283 1.680 0 40 BDAB Cc1cc(C)n(CCCNC(=O)c2ccco2)n1 22412438 USWJTGFTHAACQK-UHFFFAOYSA-N 247.298 1.913 0 40 BDAB CN(C)CCOc1ccc2c(c1)CCC2=O 1567711 QNQRSQUIJFKQPW-UHFFFAOYSA-N 219.284 1.756 0 40 BDAB N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 100809937 OCVGSWDIPVHRLV-TXEJJXNPSA-N 218.300 1.686 0 40 BDAB CCc1nnc(-c2ccc(C(=O)O)cc2)o1 71049235 ZYUQQQQHBBWZGY-UHFFFAOYSA-N 218.212 1.997 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccccn1 40480793 CBGUUUPBKCCPMD-NSHDSACASA-N 233.315 1.296 0 40 BDAB NC(=O)CN1CCC[C@@H]1CCc1ccccc1 52106011 HHNSJVMUOFWACK-CYBMUJFWSA-N 232.327 1.569 0 40 BDAB O=C(NCCO)Nc1ccccc1C(F)(F)F 41065834 NQSJMEFTEXKLCJ-UHFFFAOYSA-N 248.204 1.819 0 40 BDAB O=C(NC[C@@H]1CCOC1)c1n[nH]c2ccccc12 41371136 CLARAWBEEHUSQU-VIFPVBQESA-N 245.282 1.329 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)NCc1ccoc1 46464779 VBZAPJGKCSLWRG-JTQLQIEISA-N 248.286 1.364 0 40 BDAB Nc1cc(SCc2ccccc2)nc(N)n1 1670209 ATPMWVFWJFZLJM-UHFFFAOYSA-N 232.312 1.933 0 40 BDAB in-vitro CSc1nc(=S)c(C)c(C(=O)O)[nH]1 1687627 DVDDPVCRNLEJJV-UHFFFAOYSA-N 216.287 1.868 0 40 BDAB Cc1cccc(OC[C@@H](O)CN2CC2)c1 1756773 AXYHEGRILUPRDY-NSHDSACASA-N 207.273 1.050 0 40 BDAB CSCCC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O 1793556 OZALSLNPMJFRGI-RKDXNWHRSA-N 245.344 1.594 0 40 BDAB COC(=O)CCc1ccc([C@H](O)CN2CC2)cc1 2048015 JSEDIEWYBCSDTI-CYBMUJFWSA-N 249.310 1.141 0 40 BDAB Cc1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])CCCC1 2248238 PHSJTRSDYRAQHG-UHFFFAOYSA-N 230.267 1.294 0 40 BDAB CC1(C)C[C@H](C(=O)O)[C@H](CCC(=O)O)CO1 518625 FJFJDSUKLADSJK-SFYZADRCSA-N 230.260 1.367 0 40 BDAB biogenic CC(C)(CO)NC(=O)C(C)(C)Br 41699182 ZVCDYEZZYNHXSF-UHFFFAOYSA-N 238.125 1.047 0 40 BDAB O=C(c1ccccc1)N1CCCC[C@@H]1CO 3100381 RGIJNYKDGHSPHP-GFCCVEGCSA-N 219.284 1.674 0 40 BDAB CC(=O)Nc1nnc(-c2cccs2)o1 4330318 ZCKIANBWDCBTMQ-UHFFFAOYSA-N 209.230 1.757 0 40 BDAB O=c1[nH]nc(-c2cccc(Br)c2)[nH]1 6511586 MOWCNQAKRIHBCM-UHFFFAOYSA-N 240.060 1.528 0 40 BDAB Nc1ccccc1/C(O)=C1\CCOC1=O 104284716 DPYSYUVOUGVWBV-NTMALXAHSA-N 205.213 1.485 0 40 BDAB Cc1cccc(CC(=O)NCCNC2CC2)c1 54265380 OEEKFVQZFTULFM-UHFFFAOYSA-N 232.327 1.406 0 40 BDAB O=C(c1ccccc1)N1CCC[C@]12CCNC2=O 8699876 OIQRTEVAOMPNDH-CQSZACIVSA-N 244.294 1.181 0 40 BDAB O=C(O)c1nccc(N2CCCCC2)n1 108273244 LZWKNQBNTUWFNJ-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB COc1ccccc1-c1ncc(C(=O)O)cn1 54856986 WXUZXIHOKLVGET-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB in-vitro CCOC(=O)C(=O)NCc1ccc(F)cc1F 51018106 JZAWXOGZLXARPV-UHFFFAOYSA-N 243.209 1.144 0 40 BDAB CC(C)CCCNC(=O)NCc1ccnn1C 26394609 QBZSUKXQCNKRDH-UHFFFAOYSA-N 238.335 1.656 0 40 BDAB C1CC(c2nnc(C3CC3)s2)CCN1 26424261 HSUASORYCIOYDO-UHFFFAOYSA-N 209.318 1.883 0 40 BDAB C[C@@H](NS(C)(=O)=O)[C@@H]1C[C@H]2CC[C@H]1C2 105731033 GBSFKWZWTAYJEA-KATARQTJSA-N 217.334 1.360 0 40 BDAB Cc1noc(CCNC(=O)CC2=CCCCC2)n1 106638339 SUWIIFGLFCPZGY-UHFFFAOYSA-N 249.314 1.927 0 40 BDAB Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1 36205583 CIFLJOJPDJTRBY-SNVBAGLBSA-N 234.299 1.113 0 40 BDAB in-vitro COC(=O)c1cccc(OCc2noc(C)n2)c1 59009583 DWLIYPXSZBQWCP-UHFFFAOYSA-N 248.238 1.744 0 40 BDAB Cc1ccc(NC(=O)c2cc(C)nn2C)c(O)c1 59593939 DAAZNFCMSXWCRC-UHFFFAOYSA-N 245.282 1.995 0 40 BDAB CCOC[C@@H]1CNCc2cnn(CC3CC3)c21 306133987 NBARMUVXRGVIQG-LBPRGKRZSA-N 235.331 1.516 0 40 BDAB Cc1ccc(C)c(N2N=C(C(=O)O)CCC2=O)c1 3887130 LJNTYZHNCGYZPX-UHFFFAOYSA-N 246.266 1.871 0 40 BDAB Brc1cnc(C2CCNCC2)nc1 70946958 QMBBVRKIUUMGJB-UHFFFAOYSA-N 242.120 1.706 0 40 BDAB CC(C)(CNC(=O)CC1CCCC1)C(N)=O 65515920 YYEYGWZSBOWWPS-UHFFFAOYSA-N 226.320 1.194 0 40 BDAB COc1nc(C)cc(Oc2ccc(O)nn2)n1 4624971 PIFJVFCAQNKNAS-UHFFFAOYSA-N 234.215 1.082 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NCc1ccccc1 4784810 UQLRSEKVPWFODW-JTQLQIEISA-N 235.283 1.804 0 40 BDAB COc1ccc(NC(=O)c2nc[nH]c2N)cc1 5800074 KZWLLBUYJYBDFT-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB CC[C@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@H]2C1=O 19708052 ICRRWZRATRTOEH-HRDYMLBCSA-N 239.271 1.025 0 40 BDAB Cn1cc(C(=O)NC2CCCCCC2)cn1 8133747 XNKBEZYJZYNAHN-UHFFFAOYSA-N 221.304 1.873 0 40 BDAB Cc1cnn(CCNCc2nc(C)c(C)o2)c1 70006423 XDOAZPHWQPPTJM-UHFFFAOYSA-N 234.303 1.586 0 40 BDAB COC(=O)C(C)(C)CNC(=O)[C@@H]1CC=CCC1 96462324 QXAMKFODKFWKOF-SNVBAGLBSA-N 239.315 1.658 0 40 BDAB C[C@@H]1NCCn2c(COCC3CC3)cnc21 306144433 ZEVVFQOMNVVKBB-VIFPVBQESA-N 221.304 1.474 0 40 BDAB CC(C)[C@@H]1CN(CC(C)(C)O)CCS1 72304985 CTCXRFPRZIAXCI-JTQLQIEISA-N 217.378 1.831 0 40 BDAB Cc1nnc([C@@H](C)N2CC(n3cccn3)C2)o1 72267674 NZXTVBRRVIROJJ-MRVPVSSYSA-N 233.275 1.192 0 40 BDAB CO[C@@H](C(=O)Nc1ncnn1C)c1ccccc1 89741178 WTVHRUCWBAGHNT-SNVBAGLBSA-N 246.270 1.141 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CCC[C@@H]2CCC[C@@H]21 89765055 WWJSPEKJNFEGTO-JQWIXIFHSA-N 246.310 1.780 0 40 BDAB CC(C)(C)C(=O)CNC(=O)c1ccncc1F 86512204 BRUBUDMJAMYMGG-UHFFFAOYSA-N 238.262 1.566 0 40 BDAB CC(C)N(CCN)CC(=O)c1ccco1 79436038 PHUVOPWVOIGAHA-UHFFFAOYSA-N 210.277 1.131 0 40 BDAB Cc1cc(C)nc(Nc2cnn(C)c2)n1 35781536 FQXTVQGRWUPLSR-UHFFFAOYSA-N 203.249 1.571 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)CCn2ccnc2)C1 32719837 DJPLXNTUNUKTIJ-RYUDHWBXSA-N 235.331 1.778 0 40 BDAB COC(=O)[C@@H]1C[C@@H]1C(=O)c1ccc(OC)cc1 217821136 CDPMCTBRDXHQGP-WDEREUQCSA-N 234.251 1.687 0 40 BDAB CCOc1cccc2c1NC[C@@H](CN)[C@H]2O 217538105 XRPXBHTXPHARQS-PRHODGIISA-N 222.288 1.119 0 40 BDAB CCN(C)c1ccc([C@@H]2CCCN2)cn1 72212698 RQABJWFXUTXKCG-NSHDSACASA-N 205.305 1.962 0 40 BDAB Cc1ccc(-c2ccc(N3CCNCC3)nn2)o1 71976793 CECAGRRJMXRYFT-UHFFFAOYSA-N 244.298 1.455 0 40 BDAB C/C=C/C=C/C(=O)NCC1(O)CCSCC1 75259854 WEKRDPXEMVXKMV-MQQKCMAXSA-N 241.356 1.493 0 40 BDAB NC1CCN(Cc2ccnn2C(F)F)CC1 72209518 FEEQZWVEGHSPJM-UHFFFAOYSA-N 230.262 1.201 0 40 BDAB COC(=O)c1cccc(N2CCNC[C@H]2C)c1 39952482 PXFHTEAJPZCKCT-SNVBAGLBSA-N 234.299 1.271 0 40 BDAB O=C(O)C12CC(CN1Cc1ccccc1)C2 34625244 XHIZJBDIGXGMOO-UHFFFAOYSA-N 217.268 1.736 0 40 BDAB CC(=O)Oc1cc(OC(C)=O)cc([C@@H](C)O)c1 34519696 YVKHJEUIXBRIKR-SSDOTTSWSA-N 238.239 1.591 0 40 BDAB in-vitro CC(C)N1CCC2(CC1)NCCn1cccc12 32500427 ZRXNZNKZBNAMQR-UHFFFAOYSA-N 233.359 1.791 0 40 BDAB O=C(O)c1cc(F)ccc1-n1ccnc1 37234132 URPMRXHWRPAAQS-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro C/C(=C/C(=O)Nc1ccccc1)C(=O)O 36058565 JQAQLLLOJUHUSS-FPLPWBNLSA-N 205.213 1.656 0 40 BDAB COC(=O)Cc1ccc(N2CCC(N)CC2)cc1 39321098 GMIIYJHJOQYBFB-UHFFFAOYSA-N 248.326 1.330 0 40 BDAB Nc1cncc(C(=O)N2CCCCC2)c1 77298719 KIJDHBKKJQXDEU-UHFFFAOYSA-N 205.261 1.290 0 40 BDAB O=C(O)[C@H]1CNc2c(ccc(F)c2F)C1 217525115 KZAULURQZSXNSD-ZCFIWIBFSA-N 213.183 1.634 0 40 BDAB O=C(Nn1cnc2ncnc-2c1)c1ccccc1 71617377 PTXQAXJTKNWRJE-UHFFFAOYSA-N 239.238 1.162 0 40 BDAB O[C@@H]1C[C@@H](C(F)F)Cc2nc(S)ncc21 217649538 BFLPKFDVPPDYNR-MHTLYPKNSA-N 232.255 1.626 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CCCCNC1=O 40521337 AIOVVOAXKXHCRW-GFCCVEGCSA-N 246.310 1.394 0 40 BDAB COC(=O)Cc1nnc(-c2ccco2)o1 40539433 GXCKHNXGBSPFNB-UHFFFAOYSA-N 208.173 1.045 0 40 BDAB C[C@@H]1COCCN1C(=O)Cc1cccs1 40634050 MMDAUJBUVYDAPU-SECBINFHSA-N 225.313 1.538 0 40 BDAB Cc1nc2nc(Br)cnc2[nH]1 13366890 WNMMZMFQRGHMCV-UHFFFAOYSA-N 213.038 1.424 0 40 BDAB C[C@H](N[C@H]1CCCSC1)[C@@H]1CN(C)CCO1 195558695 KNWZWXIIIKKQEL-SRVKXCTJSA-N 244.404 1.191 0 40 BDAB CCOc1cc(Cl)c(O)c(CO)c1 226233292 LYUJBTIYFQMGFZ-UHFFFAOYSA-N 202.637 1.937 0 40 BDAB COc1cc2c(cc1OC)[C@H](CN)CC2 41216065 IYJRUYCPCKOMAJ-VIFPVBQESA-N 207.273 1.692 0 40 BDAB CS(=O)(=O)Nc1ccc2nc(N)sc2c1 82308061 KFUJKPJZJMILQO-UHFFFAOYSA-N 243.313 1.250 0 40 BDAB COC(=O)[C@]12C[C@H]1C(=O)c1ccccc1O2 85392918 STIRRQJFADLRRK-UFBFGSQYSA-N 218.208 1.193 0 40 BDAB CC(=O)NCc1cc(Br)no1 95098316 WECLILBXDGOJGS-UHFFFAOYSA-N 219.038 1.073 0 40 BDAB C[C@H]1CN(CC(F)(F)F)CC[S@](=O)C1 335697651 WCPJJPRVPTXSOE-WJWGPLDTSA-N 229.267 1.249 0 40 BDAB CCN1CCCC12CCN(c1cnccn1)CC2 96075208 ANOZGAFTCVSGEI-UHFFFAOYSA-N 246.358 1.931 0 40 BDAB Cn1cccc1[C@H](O)c1ccc2c(c1)OCCO2 95728637 KDAABPZHOHZTTJ-CQSZACIVSA-N 245.278 1.878 0 40 BDAB CCOC(=O)[C@H]1CS[C@H](c2ccccn2)N1 98072857 XJZDATDWHBOUKD-NXEZZACHSA-N 238.312 1.348 0 40 BDAB O=C(O)c1ccc(OC2COC2)cc1Cl 96304683 IMYRSYISFBFMLV-UHFFFAOYSA-N 228.631 1.816 0 40 BDAB CCOC(=O)[C@@H]1CCCC[C@@]12NCCS2 95933048 YALOUAXWOGQLRS-ONGXEEELSA-N 229.345 1.772 0 40 BDAB CO[C@H]1CO[C@@]2(CCN(Cc3ccccn3)C2)C1 96218347 VEKMASJUMRBDAS-KGLIPLIRSA-N 248.326 1.461 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H]3NC(=O)C[C@@H]32)cc1 96245658 GJFSBWUOYIMQNM-NEPJUHHUSA-N 244.294 1.098 0 40 BDAB CSC[C@H](C)CNC(=O)N[C@@]1(C)CCOC1 96485132 ZPXMEVQRMIOGFY-KOLCDFICSA-N 246.376 1.464 0 40 BDAB Cn1ccc(CNc2cc(C3CC3)nn2C)n1 256050028 CJICFJFKBBDFLD-UHFFFAOYSA-N 231.303 1.643 0 40 BDAB NC(=O)NCc1cccc(CN2CCCC2)c1 78450189 YCXWJQNPOSVOGJ-UHFFFAOYSA-N 233.315 1.451 0 40 BDAB COC(=O)C12CC3C[C@@H](C1)C(N)[C@@H](C3)C2 100032997 IXBLQWDWMIYKKE-UXKSWWDRSA-N 209.289 1.313 0 40 BDAB in-vitro Nc1ncc2c(n1)-c1ccc(F)cc1C2 166562749 NPOKWFHUAWRKRA-UHFFFAOYSA-N 201.204 1.769 0 40 BDAB CC(C)[C@H](O)CNC(=O)COC1CCCCC1 89791317 ONQWLBYJPKHDHS-GFCCVEGCSA-N 243.347 1.469 0 40 BDAB O=C(NC1CCOCC1)N1CC[C@@H](CF)C1 883160023 CGJZPLSMWDEVLD-VIFPVBQESA-N 230.283 1.166 0 40 BDAB c1cnc(-c2cncs2)c(C[C@@H]2CCNC2)n1 205686462 GSPHLHVOYYNWQU-VIFPVBQESA-N 246.339 1.752 0 40 BDAB O=C(c1ccco1)N1CCn2nccc2C1 238968383 ZELXLHMOUFGFLZ-UHFFFAOYSA-N 217.228 1.132 0 40 BDAB C[C@H]1CC2(CCN1C(=O)OC(C)(C)C)CNC2 686086624 WMQCBDXKJFZRER-JTQLQIEISA-N 240.347 1.995 0 40 BDAB CC[C@@H]1CCNC(c2ccccc2C(=O)O)=N1 26441783 XSXLNYCBZRPKEJ-SECBINFHSA-N 232.283 1.903 0 40 BDAB COCc1cccc(C(=O)N2CCO[C@@H](C)C2)c1 12927518 AIURLPDETGZGPE-NSHDSACASA-N 249.310 1.694 0 40 BDAB COc1cccc([C@@H](C(=O)O)N2CCCC2)c1 16718818 KGWIVOMAEFWRJL-LBPRGKRZSA-N 235.283 1.917 0 40 BDAB [O-][N+]1=C2CCCCC2=[N+]([O-])C12CCCC2 19288335 HZGRGKKZPLLOAG-UHFFFAOYSA-N 208.261 1.747 0 40 BDAB CC(=O)N1CCCC[C@@H]2NCCC[C@@]21C 205684757 VQMSBKSWLDEOSE-RYUDHWBXSA-N 210.321 1.530 0 40 BDAB C[C@@H]1CN(C(=O)Cc2cccc(N)c2)C[C@@H](C)O1 20155047 DLYZIGHETOMHCY-GHMZBOCLSA-N 248.326 1.447 0 40 BDAB Cc1cc(C)cc(OCC(=O)N2CCC2)c1 12978780 XDBNCOPMZHLATO-UHFFFAOYSA-N 219.284 1.915 0 40 BDAB O=C1CN(c2cccc(Cl)c2)C(=O)N1 2766543 LEBWVFRYBLDRIF-UHFFFAOYSA-N 210.620 1.396 0 40 BDAB O=c1c(CO)cc2cccc3c2n1CCC3 154344 IEMXDQUCFFPIEV-UHFFFAOYSA-N 215.252 1.440 0 40 BDAB biogenic,in-vitro NC1=NN=C(N)C1=Cc1c[nH]c2ccccc12 27905689 JJTKIPGJDVRBEF-UHFFFAOYSA-N 225.255 1.194 0 40 BDAB OCCOCCNCc1cccc(Cl)c1 10436200 UOCQMOXGIICFLU-UHFFFAOYSA-N 229.707 1.439 0 40 BDAB Cc1cccc2nc(C(=O)NCC3CC3)cn12 40493549 IPAJENKLIFGCSR-UHFFFAOYSA-N 229.283 1.783 0 40 BDAB O=C(CC1CCNCC1)N1Cc2ccccc2C1 50912467 NMNPOCBVEOUYKF-UHFFFAOYSA-N 244.338 1.919 0 40 BDAB CC[C@@H](C)C(=O)NCc1ccc(N(C)C)nc1 40510873 FEVORZHBADRBOI-SNVBAGLBSA-N 235.331 1.810 0 40 BDAB C[C@H]1CN(C(=O)[C@H]2CC=CCC2)C[C@@H](C)O1 32843937 CNZISIKTLHAHBJ-TUAOUCFPSA-N 223.316 1.979 0 40 BDAB O=C(O)C[C@@H](c1ccccc1)N1CCOCC1 21948244 FDAGJIXXJCVNMZ-LBPRGKRZSA-N 235.283 1.535 0 40 BDAB C[C@H]1COCCN1C(=O)c1cc(C2CC2)[nH]n1 29915047 CJGLKETYOVPWSN-QMMMGPOBSA-N 235.287 1.148 0 40 BDAB NCCCNc1cc(O)cc2cccnc12 1579749 GCIAKBWVJPFBIQ-UHFFFAOYSA-N 217.272 1.701 0 40 BDAB COc1ccc(OCc2nnc(N)s2)cc1 808203 BVYNFLPAMUDFSH-UHFFFAOYSA-N 237.284 1.708 0 40 BDAB COc1ccc(Br)c(CO)c1OC 59128092 YVUAFURUVLLHHU-UHFFFAOYSA-N 247.088 1.959 0 40 BDAB c1coc(Cn2ccnc2-c2ncc[nH]2)c1 34476509 DBPVNFAKHAJERT-UHFFFAOYSA-N 214.228 1.915 0 40 BDAB CCc1c(O)nc2nc3ccccc3n2c1O 101150230 NYGGFFWYMUCHQA-UHFFFAOYSA-N 229.239 1.856 0 40 BDAB CCOCCN1CCCC[C@@H]1[C@H](C)O 106791652 LGYDDIZMOMOBJE-WDEREUQCSA-N 201.310 1.258 0 40 BDAB Cc1ccc(N2CCN(CCC(=O)O)CC2)cc1 1561663 QUXRKWAOWRUPOF-UHFFFAOYSA-N 248.326 1.592 0 40 BDAB in-vitro COC(=O)CCCCCNC(=O)C1CC1 35153442 JCIXIPKEIUUPDO-UHFFFAOYSA-N 213.277 1.246 0 40 BDAB O=C1CC2(CCCC2)C(=O)N1[C@H]1CCCNC1 35280501 WRBHNCZNGVKSBU-JTQLQIEISA-N 236.315 1.058 0 40 BDAB in-vitro O=C(c1[nH]nc2c1CCCC2)N1CCCC1 62063715 AOMFVIRPUCCSSP-UHFFFAOYSA-N 219.288 1.525 0 40 BDAB Cc1noc(COc2ccccc2C=O)n1 20254031 RUSNVGZXIPCHPY-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB OC[C@@H](NC[C@@H](O)C(F)(F)F)c1ccccc1 36038392 NBDRVJMAESHLBR-NXEZZACHSA-N 249.232 1.233 0 40 BDAB c1ccc(CN2C[C@H]3CC[C@H](C2)N3)cc1 100004290 QXMPIEOTDBYZDL-CHWSQXEVSA-N 202.301 1.623 0 40 BDAB NCc1cccc(-c2nc(C(=O)O)cs2)c1 11886308 AOGDWMDMZNTGRU-UHFFFAOYSA-N 234.280 1.967 0 40 BDAB O=C(NCCc1ccc2c(c1)OCCO2)C1CC1 3532785 HIMZTKAVIHUUCW-UHFFFAOYSA-N 247.294 1.527 0 40 BDAB CCOC(=O)c1cccc(OC2CNC2)c1 38580817 SOLTXVDNKAPAAQ-UHFFFAOYSA-N 221.256 1.214 0 40 BDAB COc1ccc(OCc2ncc[nH]2)cc1 13209544 QDBUSBXIUAUXII-UHFFFAOYSA-N 204.229 1.997 0 40 BDAB COc1cc(OC)c2c(=O)ccoc2c1 13481544 KTYBWRXYZHFNSL-UHFFFAOYSA-N 206.197 1.810 0 40 BDAB O=C1NCC[C@@]12CCCN(Cc1ccccc1)C2 64034256 RUXGTEQSWKODCG-OAHLLOKOSA-N 244.338 1.789 0 40 BDAB O=C(Nc1ccc(O)cc1F)[C@@H]1CCCO1 82879316 OKHXXTSKFBNVIJ-JTQLQIEISA-N 225.219 1.649 0 40 BDAB O=Cc1c[nH]nc1-c1cc2ccccc2oc1=O 39404048 KUAUUUAGVMLSBR-UHFFFAOYSA-N 240.218 1.996 0 40 BDAB C[C@H](O)CNC(=O)Nc1ccc(F)cc1F 9113746 PBNDALJIOMPJHT-LURJTMIESA-N 230.214 1.467 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)C[C@H]1C=CCC1 19506059 MUWBJXZEXGIYJD-WDEREUQCSA-N 237.299 1.808 0 40 BDAB CCn1nccc1CNC(=O)C1CCCC1 28219545 FIXSFFDOBGMVGI-UHFFFAOYSA-N 221.304 1.709 0 40 BDAB Cc1cccc(NC(=O)NC[C@H](O)C(C)C)n1 96013081 FDAQLUXJIKIHNG-JTQLQIEISA-N 237.303 1.528 0 40 BDAB O=C(O)[C@H](c1ccccc1F)N1CCOCC1 16771225 USMNBHYRDJXRLK-NSHDSACASA-N 239.246 1.284 0 40 BDAB biogenic,in-vitro CCN(C(=O)n1cc[n+](C)c1)C1CCCCC1 8393170 WQPXQMXIUSDMSK-UHFFFAOYSA-N 236.339 1.935 0 40 BDAB CCCc1nnc(NCc2c(C)nn(C)c2C)o1 97231708 MOPMDAFNKWETHI-UHFFFAOYSA-N 249.318 1.985 0 40 BDAB Cc1cnc([C@H](C)NCC2OCCO2)s1 97112418 WETODDFLRLTNET-QMMMGPOBSA-N 228.317 1.475 0 40 BDAB Cc1ccccc1CCC(=O)N1CCN[C@H](C)C1 88059034 HCNMKQNLCACRKW-CYBMUJFWSA-N 246.354 1.748 0 40 BDAB Cc1cc(C)n(Cc2ccc(C(N)=O)cc2)n1 61342707 DOPKPPLLWIDTEM-UHFFFAOYSA-N 229.283 1.647 0 40 BDAB O=C(c1cc(Cl)ccn1)N1CCOCC1 36804047 UCTQJLVVXJGDRE-UHFFFAOYSA-N 226.663 1.207 0 40 BDAB COCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 78727828 PSDBBDUEYWSLDV-VIFPVBQESA-N 248.282 1.397 0 40 BDAB COC(=O)c1ccc(OCCN(C)C)cc1 34332906 OIWGWKQKBDJZRH-UHFFFAOYSA-N 223.272 1.414 0 40 BDAB CCc1nc(CN[C@H](C)[C@@H]2C[C@H]2C2CC2)n[nH]1 527712438 FSZXCASUGKRSQP-MIMYLULJSA-N 234.347 1.891 0 40 BDAB O=C(O)CN(CC(=O)c1cccs1)C1CC1 79421915 VKPAPAPGPDVFKC-UHFFFAOYSA-N 239.296 1.480 0 40 BDAB Cc1cccc([C@H](CO)N2CCOCC2)c1 70453138 LEVGMWHTRLXXSP-ZDUSSCGKSA-N 221.300 1.361 0 40 BDAB Cc1ccccc1NC[C@H]1COCCN1 216592179 BCZFUAUUUJEXKP-NSHDSACASA-N 206.289 1.395 0 40 BDAB CCCC[C@H]1C[C@@H](OCCOCC)CN1 217862140 RYGWORIXCFPDHY-NWDGAFQWSA-N 215.337 1.960 0 40 BDAB Cn1cc(CN2CC[C@@H](c3cc[nH]n3)C2)cn1 72381902 MGEZGWQDGGZXPE-LLVKDONJSA-N 231.303 1.133 0 40 BDAB N[C@@H](c1ccc(F)cc1)c1ncccn1 37467220 KVPLHSMBRBBVIT-JTQLQIEISA-N 203.220 1.664 0 40 BDAB Nc1ccc([C@@H](O)c2ccccc2)cn1 72225126 SMQCUKIZNUUDJL-LBPRGKRZSA-N 200.241 1.746 0 40 BDAB CC(C)c1cc(C(=O)N2CCCC2)nn1C 74621237 NLEIJWWVUHQEKU-UHFFFAOYSA-N 221.304 1.780 0 40 BDAB Cc1ccc(-c2cc(C(=O)O)nn2C)o1 45930386 XKRQULOLYMEGFJ-UHFFFAOYSA-N 206.201 1.687 0 40 BDAB Cc1ccc(C=O)c(N2CCOCC2)n1 217733384 DTXFFVMXQOHVRN-UHFFFAOYSA-N 206.245 1.039 0 40 BDAB COC(=O)c1ccc(N2CCCC2)nc1C 72224509 GCNHNCVLHRJXQC-UHFFFAOYSA-N 220.272 1.777 0 40 BDAB CCSc1nnc(SCCC(N)=O)s1 40465677 STOCRFWGADQFMX-UHFFFAOYSA-N 249.386 1.618 0 40 BDAB Cc1cc(NC(=O)C(C)C)cc(C(=O)O)c1O 226354897 XZWYWQUQQGMTRR-UHFFFAOYSA-N 237.255 1.993 0 40 BDAB Clc1cncc(NC[C@H]2CCCO2)n1 42783994 IXFSVULDICNPMQ-SSDOTTSWSA-N 213.668 1.721 0 40 BDAB Cc1cc(C(=O)O)c(=O)n(-c2ccccc2F)n1 89263256 DQPDUHVIZWEGDR-UHFFFAOYSA-N 248.213 1.378 0 40 BDAB Cc1nc(CNC(=O)Nc2cn[nH]c2)cs1 45343470 NCPNWKIVCMXFIF-UHFFFAOYSA-N 237.288 1.496 0 40 BDAB O=C([C@@H]1CCOC1)N1CC[C@H]2CCCC[C@@H]21 89818709 MVWYBGNPMXDLIF-UTUOFQBUSA-N 223.316 1.814 0 40 BDAB COCC(=O)N1CCOc2cccc(F)c21 89409658 FPLRMWJEMKRBPP-UHFFFAOYSA-N 225.219 1.198 0 40 BDAB Cc1cc(Cc2ccncc2)c(=O)[nH]n1 199804245 NVKVTGQBEXPDFA-UHFFFAOYSA-N 201.229 1.064 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(C3CC3)=NN[C@H]2C1 228979006 WXURYSFFLHLGAG-WCBMZHEXSA-N 206.289 1.730 0 40 BDAB O=C1Nc2ccccc2[C@@H]1C(=O)C(F)(F)F 196059476 GKARMTUAXOSMPQ-SSDOTTSWSA-N 229.157 1.854 0 40 BDAB CC[C@@H](O)CN(C)c1cnnc2ccccc12 95097472 HGBQAQIFEFQGJG-SNVBAGLBSA-N 231.299 1.837 0 40 BDAB O=C1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2 142211632 UHQJDHDDODIREF-NEPJUHHUSA-N 201.269 1.850 0 40 BDAB Cc1ccc(C)c(NC(=S)C(N)=O)c1 98175486 YGZURNGKLFFCRX-UHFFFAOYSA-N 208.286 1.528 0 40 BDAB CCCn1cc([C@H](O)C2(C(=O)O)CCC2)cn1 95093796 ISAQCNWDNFHPQL-JTQLQIEISA-N 238.287 1.581 0 40 BDAB O=c1cc(C2CCC2)ncn1C[C@@H]1CCOC1 95444790 IDEPIQHQDWERJE-JTQLQIEISA-N 234.299 1.547 0 40 BDAB O=C(NC[C@@H](O)c1ccoc1)c1ccccn1 85471614 NUKPAJJVAOAWCI-LLVKDONJSA-N 232.239 1.138 0 40 BDAB CCOC(=O)C(F)(F)[C@@H]1CCCOC1 242548228 LEJUZWRKSCRUEK-SSDOTTSWSA-N 208.204 1.611 0 40 BDAB OCCn1ccc(NCc2ccco2)n1 256049817 BOJKUZCRTNVJOL-UHFFFAOYSA-N 207.233 1.081 0 40 BDAB CCOCC(=O)N1CC[C@H](c2[nH]ncc2C)C1 257271088 MWUOOVRHJYUWLO-JTQLQIEISA-N 237.303 1.071 0 40 BDAB CCOc1cccc(C(=O)CC(=O)OC)c1 382677369 YDQBLDKCSVOYAJ-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB CC(C)C1CN(Cc2cnc3ccnn3c2)C1 648029680 RGNHKYUQIMSZBX-UHFFFAOYSA-N 230.315 1.817 0 40 BDAB CCNC(=O)NCCn1cc(-c2ccoc2)cn1 575614735 DICQPXXMDAMVCT-UHFFFAOYSA-N 248.286 1.462 0 40 BDAB COc1nc2cccc(OC)c2cc1C(=O)O 685936806 AMCKGYPKHBKZEV-UHFFFAOYSA-N 233.223 1.950 0 40 BDAB CCc1ncc(C(=O)NCCN(C)CC)s1 65404045 JRHUAPRHNILMCZ-UHFFFAOYSA-N 241.360 1.387 0 40 BDAB c1ccn2cc(C3CCNCC3)nc2c1 71477411 HHSFJTIMOSGEKE-UHFFFAOYSA-N 201.273 1.801 0 40 BDAB in-vitro O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1 76030979 RVGDVYJFDCUMGB-UHFFFAOYSA-N 231.207 1.975 0 40 BDAB C[C@H](NCCn1cccn1)C1CCOCC1 89514699 UFHHPMLCDKOTKZ-NSHDSACASA-N 223.320 1.288 0 40 BDAB CO[C@@H]1CCN(Cc2csc(C)n2)C1 336554942 LSVVOVWGYGKSBF-SNVBAGLBSA-N 212.318 1.672 0 40 BDAB CC(C)NC(=O)c1cn(C2CCCC2)nc1N 1548919135 HNCVQCYRZGJTHC-UHFFFAOYSA-N 236.319 1.719 0 40 BDAB Cc1noc(C)c1[C@@H]1CCCN1CCC(=O)O 12398687 WJSVBFNPSIRJKH-JTQLQIEISA-N 238.287 1.903 0 40 BDAB O=C(c1cccnc1Cl)n1cccn1 5670966 MAQHRTWIYHOVKJ-UHFFFAOYSA-N 207.620 1.620 0 40 BDAB CCOc1ccc(CN[C@H](CC)CO)cc1 5908183 LVAQNOIQAJZSPF-GFCCVEGCSA-N 223.316 1.946 0 40 BDAB C[C@@H]1C[C@@](C)(O)N(c2ccccc2)C(=O)N1 12409706 TYMFEGXFOKMCEM-BXKDBHETSA-N 220.272 1.703 0 40 BDAB O=NNc1ccc(I)cn1 13213266 WRQVPOBTBBUIQD-UHFFFAOYSA-N 249.011 1.780 0 40 BDAB CCC(=O)OCc1cc(=O)n2ccsc2n1 15734122 MRYNIHAWKOIAPX-UHFFFAOYSA-N 238.268 1.209 0 40 BDAB NC[C@@H](CO)Cc1ccc(F)cc1F 19280855 VTNMPWGUQFOYLK-ZETCQYMHSA-N 201.216 1.075 0 40 BDAB CCC1CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 19899748 CDJXPOMZVDLVJP-HTAVTVPLSA-N 245.388 1.732 0 40 BDAB C/C=C(\C)[C@]1(CC)C(=O)NC(=O)N(C)C1=O 1714540 NCVHDTCOFYKMMM-OKPNEXGHSA-N 224.260 1.057 0 40 BDAB CCOC(=O)N1CC[C@@H](Oc2ncccn2)C1 575610746 PEOSVJQMUFVOKS-SECBINFHSA-N 237.259 1.086 0 40 BDAB CC(C)(C)SCC(=O)Nc1cn[nH]c1 35237923 VMBBODAXZJJQLQ-UHFFFAOYSA-N 213.306 1.880 0 40 BDAB CN(Cc1nc2ccccc2[nH]1)C1CCNCC1 36300728 WLKRFXJGMLIMGQ-UHFFFAOYSA-N 244.342 1.747 0 40 BDAB in-vitro CN(C)CCCNC(=O)c1c(F)cccc1F 5677747 SVZFXPGSTMOLAF-UHFFFAOYSA-N 242.269 1.646 0 40 BDAB Cc1cnc([C@@H]2CCCN(CCO)C2)s1 257308735 TXXHINSEFSOTKR-SNVBAGLBSA-N 226.345 1.623 0 40 BDAB CN(C)[C@@H](CNC(=O)C1CCC1)c1ccco1 38629855 DPFWOEHTGGJKFT-NSHDSACASA-N 236.315 1.799 0 40 BDAB CC1(Cn2cc(Br)cn2)COC1 115322740 VORVZBFZCQOHQZ-UHFFFAOYSA-N 231.093 1.682 0 40 BDAB O[C@H]1CC[C@@H]1NCc1cc(F)cc(F)c1 585298241 RQVFMXXLUZUAOG-QWRGUYRKSA-N 213.227 1.578 0 40 BDAB Cc1ccccc1-c1nnc(SCC(N)=O)o1 421854 JGYNLVKKECMFDB-UHFFFAOYSA-N 249.295 1.622 0 40 BDAB O=C(NCC[C@H](O)c1ccoc1)c1ccco1 90612769 NQNCIPJIOIBFSD-JTQLQIEISA-N 235.239 1.726 0 40 BDAB O=C(Nc1cccnc1)N[C@@H](CCO)C1CC1 96421375 OZABXBAANHILBM-NSHDSACASA-N 235.287 1.364 0 40 BDAB COC(=O)c1cnc(NCc2ccccc2)nc1 40449101 KDZIFXDAOXSDHY-UHFFFAOYSA-N 243.266 1.875 0 40 BDAB C[C@H]1NCCn2c(C(=O)NC3CC3)ccc21 32626986 DQLYPAXIZYQVRV-MRVPVSSYSA-N 219.288 1.045 0 40 BDAB in-vitro Cc1nc(SCC(N)=O)n(C2CC2)c1C 32894060 HHLVYIMFYXDWBG-UHFFFAOYSA-N 225.317 1.412 0 40 BDAB Nc1cc(N)nc(SCc2ccncc2)n1 496200 AQSNBLANINFPFI-UHFFFAOYSA-N 233.300 1.328 0 40 BDAB Cc1sc2nc(N)sc(=O)c2c1C 116155 WKTLWDYRGWBGDN-UHFFFAOYSA-N 212.299 1.917 0 40 BDAB Cn1ncnc1C(=O)c1ccc(Cl)cc1 378000 PDHKVSPCABAUFZ-UHFFFAOYSA-N 221.647 1.700 0 40 BDAB Cc1nn(C)cc1C(=O)Nc1c(O)cccc1F 76083442 PIXIALIVCRIXIN-UHFFFAOYSA-N 249.245 1.826 0 40 BDAB CCc1nc([C@H]2CCCN2Cc2ncc[nH]2)no1 78806145 QYVABPCEOASLHO-SECBINFHSA-N 247.302 1.692 0 40 BDAB CCC(C)(CC)NC(=O)NCCOC 79095991 JUKYBPZFHKQSAG-UHFFFAOYSA-N 202.298 1.511 0 40 BDAB O[C@H]1CC[C@@H]([C@H]2C[C@H]3CC[C@@H]2C3)C[C@H]1O 3995444 SGUPAOBRTOEZCB-JQPUBBMISA-N 210.317 1.945 0 40 BDAB CSC1=NC(=O)C2(CCCCC2)N(C)N1 6375743 NKLZKOJCVGQYSY-UHFFFAOYSA-N 227.333 1.385 0 40 BDAB NCCS(=O)(=O)c1ccc2ccccc2c1 6886228 RKBKNRADSKGEAB-UHFFFAOYSA-N 235.308 1.572 0 40 BDAB Nc1cnn(Cc2nc(CC(F)(F)F)no2)c1 42413078 UQPKIXUICXHJFZ-UHFFFAOYSA-N 247.180 1.001 0 40 BDAB in-vitro C[C@@H]1Cc2ccccc2CN1CC(=O)O 82791609 IKJWUKZAQIGMMX-SECBINFHSA-N 205.257 1.518 0 40 BDAB C[C@H]1CCCN[C@@H]1CNC(=O)OC(C)(C)C 70907140 AYNCOHNAZBUURJ-VHSXEESVSA-N 228.336 1.899 0 40 BDAB in-vitro C[C@H](OCC(F)(F)F)C(=O)Nc1ccccn1 42998664 IKKLMZNHEYHXAO-ZETCQYMHSA-N 248.204 1.988 0 40 BDAB Cc1ccc(Nc2cc(=O)[nH]c(N)n2)cc1 8617741 NQSKGMQUZATMGZ-UHFFFAOYSA-N 216.244 1.404 0 40 BDAB CC(C)C(=O)NC(=S)NCc1ccccc1 1238728 QQWQZRHZCZHMNO-UHFFFAOYSA-N 236.340 1.833 0 40 BDAB Cn1nc(CN2CCCCCC2)cc1N 58083861 COERDRQANPTMJB-UHFFFAOYSA-N 208.309 1.378 0 40 BDAB Cc1ccc(CN(C)C(=O)[C@@H](C)n2cncn2)o1 44576887 HRKYNEQJVGHNTH-SNVBAGLBSA-N 248.286 1.399 0 40 BDAB CN1[C@H](c2ccccc2)[C@H](CN)C[C@]1(C)CO 101006166 KPPJHGVBDBRRCV-BFHYXJOUSA-N 234.343 1.389 0 40 BDAB COCCCNC(=O)Nc1cccnc1OC 48278653 OSVMIXFWULWQJD-UHFFFAOYSA-N 239.275 1.248 0 40 BDAB C[C@H]1CN(c2ncnc3ccsc23)CCO1 28806054 SLJZGAMSOSOLGF-QMMMGPOBSA-N 235.312 1.916 0 40 BDAB c1cc(-c2noc([C@@H]3CCNC3)n2)ccn1 62119520 ASEGOMPSKMWUQT-SECBINFHSA-N 216.244 1.209 0 40 BDAB CN1C(=O)c2ccccc2[C@H]1CC(=O)O 60198392 SFQWGMRYVMVYKQ-SECBINFHSA-N 205.213 1.288 0 40 BDAB Cc1n[nH]c(-c2ccc(Br)cn2)n1 61863439 JXIMENQPNOTKHN-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cccc2[nH]ncc12 48706681 MDGZRVCNSVMXPN-SECBINFHSA-N 245.282 1.472 0 40 BDAB C[C@H](C(=O)O)C1CN(C(=O)OC(C)(C)C)C1 83070190 XKKBEUZFWAVZFQ-ZETCQYMHSA-N 229.276 1.574 0 40 BDAB in-vitro O=C(O[C@H]1CCS(=O)(=O)C1)c1ccccc1 4064199 RIBITSOGCGVWBJ-JTQLQIEISA-N 240.280 1.031 0 40 BDAB Clc1ccc2c(c1)[C@@]1(CCO2)COCCN1 306145439 FLMXCRSKJJCJDG-GFCCVEGCSA-N 239.702 1.938 0 40 BDAB O=C(O)c1cc(CCc2ccccc2)[nH]n1 13526610 HHEBXMNODWRUEV-UHFFFAOYSA-N 216.240 1.893 0 40 BDAB in-vivo Cc1cc(NC(=O)NCCN2CCCC2)no1 65390754 HOAMYHVJRCJYCN-UHFFFAOYSA-N 238.291 1.200 0 40 BDAB O=C1CN(CCCc2ccccc2)CCN1 14231353 OVJZPNVZJZRNJD-UHFFFAOYSA-N 218.300 1.051 0 40 BDAB Cc1nc(C)c(C(=O)NC2CCCC2)o1 72300980 IBUHLBMBRZAYRS-UHFFFAOYSA-N 208.261 1.964 0 40 BDAB Cc1nc(NC(=O)C[C@H]2C=CCC2)n(C)n1 96014036 WCXXPSKWSPEKDV-VIFPVBQESA-N 220.276 1.418 0 40 BDAB COC(=O)COc1cccc2c1OCCO2 15108246 XFADWJWALLZEFL-UHFFFAOYSA-N 224.212 1.010 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)CCC(=O)O)c1 4998647 NFBMNBGCBPHLGE-UHFFFAOYSA-N 242.296 1.552 0 40 BDAB Cc1cc(Cl)cc(N2CCOCC2)n1 114834361 BDEPAANZRUYLFE-UHFFFAOYSA-N 212.680 1.880 0 40 BDAB CO[C@H](C)C(=O)N1CCN(C)Cc2ccccc21 95349776 UGCAANIBLFMMDI-LLVKDONJSA-N 248.326 1.500 0 40 BDAB CN(C(=O)COc1ccc(F)cc1)C1CC1 70251515 DIVPLNSFMDYULG-UHFFFAOYSA-N 223.247 1.825 0 40 BDAB c1csc(CSCCNC2=NCCN2)c1 69843292 UBRLDRPKMVBIBJ-UHFFFAOYSA-N 241.385 1.530 0 40 BDAB O=C1NCCCC[C@H]1Sc1cccc[n+]1[O-] 95347490 HHPXOSHLHIHWEI-SECBINFHSA-N 238.312 1.081 0 40 BDAB Cn1cc(/C=C/c2ncc(C(=O)O)s2)cn1 71892673 QKQOKOXQNTWAMX-NSCUHMNNSA-N 235.268 1.745 0 40 BDAB CC[C@@]1(C)NC(=O)c2ccccc2-n2nnnc21 35606480 DQFPEDILRZODPF-GFCCVEGCSA-N 243.270 1.031 0 40 BDAB COc1cccc([C@@H](CN)CC(=O)O)c1 36258737 ZORMUICXNCBJGQ-SECBINFHSA-N 209.245 1.212 0 40 BDAB ClC1(Cl)C[C@H]1CNC1=NCCCCN1 521396933 ISIWNJUSRDQCJS-ZETCQYMHSA-N 236.146 1.509 0 40 BDAB Cc1cncc([C@H]2CCCN2c2ncccn2)n1 72357264 FOYWDYDFMGDWIT-GFCCVEGCSA-N 241.298 1.917 0 40 BDAB Cc1cc(C(=O)NC(C)C)nc(Cl)n1 72209261 QFVNOHFNDWEMII-UHFFFAOYSA-N 213.668 1.577 0 40 BDAB OCCOc1cccnc1Br 38526332 DRJPSPBRRPBIIU-UHFFFAOYSA-N 218.050 1.215 0 40 BDAB CCOc1ccc2oc(=O)cc(C(=O)O)c2c1 72220917 RIZZENVOOYCAGC-UHFFFAOYSA-N 234.207 1.890 0 40 BDAB O=C(NCC[C@H](O)C1CC1)c1ccccc1F 77107486 SBNSQOLAGIGLRL-LBPRGKRZSA-N 237.274 1.717 0 40 BDAB COC(=O)Cc1ccc2[nH]c(S)nc2c1 217765621 DYSKUJQSFUYGHF-UHFFFAOYSA-N 222.269 1.567 0 40 BDAB NC(=O)[C@]1(c2cccnc2)CCCCS1 72220168 FXTFVMOLXIDWCG-LLVKDONJSA-N 222.313 1.679 0 40 BDAB COc1cccc(F)c1[C@@H](C)NS(C)(=O)=O 76062337 CCQXFJIBNJYWMH-SSDOTTSWSA-N 247.291 1.445 0 40 BDAB Cc1ccccc1C[C@@H](C(=O)O)N(C)C 41215778 FWIHSERAGCAQPQ-NSHDSACASA-N 207.273 1.552 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C(=O)O)[C@H]1C2 226079136 WQJNGLXEWNXGLB-IWSPIJDZSA-N 241.287 1.717 0 40 BDAB Cn1c(Cl)nc2ccc(C(N)=O)cc21 225986378 MIZWRWQXNUROBE-UHFFFAOYSA-N 209.636 1.326 0 40 BDAB CCn1ccnc1[C@H](N)[C@H]1CCCOC1 83721115 ZIUURKZUGRXXDW-VHSXEESVSA-N 209.293 1.329 0 40 BDAB Cc1nc2ncnc(N(C)Cc3ccco3)c2[nH]1 41121280 UOLLPUQGGBXDCT-UHFFFAOYSA-N 243.270 1.891 0 40 BDAB NCc1cncn1Cc1ccc(F)cc1F 85198610 MIXZEHJFTRYPLB-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB NC(=O)/C=C\c1ccc(N2CCOCC2)cc1 44259918 OQRDKLGPBZIGOD-UTCJRWHESA-N 232.283 1.022 0 40 BDAB COC(=O)C(F)(F)[C@@H](F)C(F)(F)F 80440422 IEOIDFVMNOXBAU-UWTATZPHSA-N 210.073 1.695 0 40 BDAB COCCn1c2c(ccc1=O)C(=O)CCC2 88023759 HAWVURUFFCZKQZ-UHFFFAOYSA-N 221.256 1.014 0 40 BDAB O=C(CC1CC1)N1CC[C@H](c2ncon2)C1 238892309 QSODMTGEJFOUQM-VIFPVBQESA-N 221.260 1.186 0 40 BDAB O=C(c1cnsn1)N1CC[C@@H]2CCCC[C@H]21 95393451 WQICXPDCANXHSJ-WCBMZHEXSA-N 237.328 1.943 0 40 BDAB Cc1cnc(Br)cc1C(=O)O 238496453 VWCQENPTRUPNMG-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB O=C1CSc2cc(C(=O)O)ccc2N1 98208711 PMIQHWMFUZMWOX-UHFFFAOYSA-N 209.226 1.429 0 40 BDAB in-vitro CC[C@@H]([C@@H](O)c1ccccc1C)S(C)(=O)=O 96519502 FIOBBIGPQMBXNB-RYUDHWBXSA-N 242.340 1.852 0 40 BDAB O=C(Nc1nnc2n1CCCC2)c1ccsc1 96003313 DCNDZMBGBMFPEC-UHFFFAOYSA-N 248.311 1.928 0 40 BDAB CCS(=O)(=O)[C@@](C)(Cl)[C@@H](O)C(C)(C)C 96520502 IOIWBKACVNPJKI-IONNQARKSA-N 242.768 1.783 0 40 BDAB COc1ccc(Oc2nn(C)cc2N)cc1 95836657 XFSDTPSJHSKCSL-UHFFFAOYSA-N 219.244 1.803 0 40 BDAB COCCO[C@@H]1CCN(C)[C@H]1Cc1ccccc1 96069815 JXQNFNICVVAFAC-LSDHHAIUSA-N 249.354 1.965 0 40 BDAB c1ccc(CCOCCCn2cncn2)cc1 96467698 HTEHKJFJTBNZTP-UHFFFAOYSA-N 231.299 1.928 0 40 BDAB CCOC(=O)C1=C(OCC)NC[C@@H](C)C1 96511326 RAWJRWZVMLSKHJ-QMMMGPOBSA-N 213.277 1.427 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(N)=O 96416871 IPZHOKFZGXCJJP-YUMQZZPRSA-N 228.292 1.165 0 40 BDAB COc1cc(C[C@@H](C)O)cc(F)c1F 96543475 VZCBPRUBCAFMAE-ZCFIWIBFSA-N 202.200 1.897 0 40 BDAB Cn1cc(-c2cnc(C[C@H]3CCNC3)cn2)cn1 257238111 HJQBGPFFQDSKOF-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB O=C(O)c1ccc2nnc(C(F)F)n2c1 52125355 CMRYYTDJRPPXJO-UHFFFAOYSA-N 213.143 1.365 0 40 BDAB in-vitro Cc1ccc(C(=O)CCC(N)=O)cc1C 41213495 MBFMYCZZBRCCLF-UHFFFAOYSA-N 205.257 1.752 0 40 BDAB Cc1[nH]c2cccc3c2c1C[C@H](C(N)=O)CO3 352067671 PPPZTEUKRUPJOI-QMMMGPOBSA-N 230.267 1.513 0 40 BDAB CCOCc1nc([C@@H]2CCCNC2)no1 62257326 HZQMIYZACOVUGH-MRVPVSSYSA-N 211.265 1.073 0 40 BDAB CC1(C)NC(=O)N([C@@H]2COC3(CCC3)C2)C1=O 849362731 UCTKSAOPOUMIHK-QMMMGPOBSA-N 238.287 1.028 0 40 BDAB CC(C)CNC(=O)c1c(N)cnn1CC(F)F 685936257 MYPCCGHOYIXOTD-UHFFFAOYSA-N 246.261 1.116 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(F)c(C(N)=O)c1 31987999 AQUXEKSVKSCQTL-POYBYMJQSA-N 236.246 1.519 0 40 BDAB CS(=O)(=O)Nc1ccc(F)c(F)c1F 19074915 HWSVZMAGVLKLHN-UHFFFAOYSA-N 225.191 1.475 0 40 BDAB O=C(O)[C@H]1Cc2ccc(OC(F)F)cc2O1 95883656 DIDLDTDSQLKNDU-MRVPVSSYSA-N 230.166 1.676 0 40 BDAB in-vitro Cc1cc(C)c2c(c1)[C@@H](NC(=O)C(=O)O)CCO2 83883907 RGEMKCZNVOTDFZ-JTQLQIEISA-N 249.266 1.328 0 40 BDAB CC[C@@H]1C[S@@](=O)[C@@H]2C[C@H](C)CC[C@@H]2N1 85348260 ZMZFJYVAVJKLOM-QEGBUVANSA-N 215.362 1.674 0 40 BDAB Cc1nc2c(NCC3CC3)ncnc2[nH]1 41121301 OPOUTNLXWMHHHZ-UHFFFAOYSA-N 203.249 1.483 0 40 BDAB O=C1CCCN1C[C@@H]1CCCCN1CC1CC1 95418515 NCEKXAFKTSITPG-ZDUSSCGKSA-N 236.359 1.873 0 40 BDAB CC(C)(C)OC(=O)Cn1cnc(C=O)c1 238122681 LEWZWPLHBKKQGT-UHFFFAOYSA-N 210.233 1.037 0 40 BDAB in-vitro CCN(CCO)C[C@@H]1COc2ccccc2O1 5807693 IJVPIJBQDRDFIM-LLVKDONJSA-N 237.299 1.141 0 40 BDAB CCOC(=O)[C@@H](C)Oc1ccc(C=O)cc1 13915435 LGKWYOQEGGBNPN-SECBINFHSA-N 222.240 1.830 0 40 BDAB Cc1cccc(CN2CCNC[C@@H]2CCO)c1 19368007 SCCKKYWEEXYIIU-AWEZNQCLSA-N 234.343 1.151 0 40 BDAB c1ncc([C@H]2CCCN2)nc1NC1CCOCC1 205698095 UYPQJPLFUSJWKY-LLVKDONJSA-N 248.330 1.492 0 40 BDAB Cc1noc(C)c1CN[C@H]1COC[C@H]1F 585297503 FQKBYZLCRYINEG-ZJUUUORDSA-N 214.240 1.118 0 40 BDAB CN(C)C(=O)C1(Nc2ccccc2)CCNCC1 2055751357 NMTWGIQBVXOSQU-UHFFFAOYSA-N 247.342 1.309 0 40 BDAB N[C@@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O 44293499 NEVIXVHIAVQXJA-VIFPVBQESA-N 238.674 1.776 0 40 BDAB Clc1nccc(OC2CCNCC2)n1 20358086 FVNARMLYKIDRJA-UHFFFAOYSA-N 213.668 1.261 0 40 BDAB Nc1nc(N2CCc3ccccc32)nc(=S)[nH]1 20533725 UOSHGKWEFGYCEC-UHFFFAOYSA-N 245.311 1.811 0 40 BDAB O=C1CCCN1CC(=O)N1CCc2ccccc21 32727002 GDBVNQPGGWXNIB-UHFFFAOYSA-N 244.294 1.198 0 40 BDAB CCc1n[nH]c(SCC(=O)N[C@H](C)CC)n1 21896315 SFJIZOMJOWIDPM-SSDOTTSWSA-N 242.348 1.374 0 40 BDAB CN(Cc1ccccc1F)S(C)(=O)=O 70225031 ZYXZZGUDUIJWKH-UHFFFAOYSA-N 217.265 1.217 0 40 BDAB O=C(O)c1ccnn1Cc1cccnc1 70210955 STORXNOWDYHZRM-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB O=C(Nc1ccc(F)cc1)c1c[nH]cn1 4625666 ZANPUNDAJCFLLB-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB CCc1cccc(NC(=O)N2C[C@H]3C[C@]3(N)C2)c1 104501692 DCBHTHSBIBXWPO-RISCZKNCSA-N 245.326 1.814 0 40 BDAB CCOC(=O)[C@@H]1C(OCC)=NCC[C@@H]1C 100255822 LJEVQRAIRZBHED-IUCAKERBSA-N 213.277 1.641 0 40 BDAB C[C@@H](NC(=S)NC(C)(C)C)[C@@H]1CCCO1 54926856 GNYVSVRAPKDACY-BDAKNGLRSA-N 230.377 1.817 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C(F)F 34445003 SPVLYYWTWMUWDD-RNFRBKRXSA-N 236.262 1.364 0 40 BDAB CCc1ccc2[nH]c3c(c(=O)c2c1)CNCC3 70451505 GDXVMQHQYIDZCQ-UHFFFAOYSA-N 228.295 1.736 0 40 BDAB COc1ccccc1CC[C@H](N)C(=O)O 57938913 XHMOJLCCRFYKKC-VIFPVBQESA-N 209.245 1.040 0 40 BDAB Cc1ccc([C@H]2[C@H](C(=O)O)CCC(=O)N2C)cc1 57352839 ULPNPOLCLVBSJO-YPMHNXCESA-N 247.294 1.989 0 40 BDAB Cn1ccc(NC(=O)NCc2ccccc2)n1 58322992 LNYPFRUFMASNQW-UHFFFAOYSA-N 230.271 1.742 0 40 BDAB CN(C)c1ccc(-c2nnc(S)[nH]2)cc1 36489309 CJFICNZUOZSEDV-UHFFFAOYSA-N 220.301 1.826 0 40 BDAB CCc1ccc(-c2cnnc(N)n2)cc1 36722185 LUENLFADXCMHTC-UHFFFAOYSA-N 200.245 1.683 0 40 BDAB in-vitro Cc1nn(-c2ccc(Cl)cc2)nc1C(=O)O 2571532 NUKGCQCRPBZDMM-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB CC[C@@H](C)NC(=O)CSc1nncs1 12932393 BPPUQKKKHDGCRC-ZCFIWIBFSA-N 231.346 1.545 0 40 BDAB Cc1ccccc1NC(=O)Cn1ccsc1=N 6234599 LBMYMRHMZXYQCB-UHFFFAOYSA-N 247.323 1.976 0 40 BDAB COc1ccc(C(=O)NC(C)C)c(OC)c1 5381215 LGCIDINVFPYKFQ-UHFFFAOYSA-N 223.272 1.842 0 40 BDAB CCOC(=O)c1ccc(CSC(=N)N)o1 4507064 QBDDNYXCWXQIRV-UHFFFAOYSA-N 228.273 1.583 0 40 BDAB CCOc1cccc(O[C@H]2CCNC2)c1 14632288 HSAXURXXFADKCT-LBPRGKRZSA-N 207.273 1.826 0 40 BDAB CNC(=O)CSc1nc2ccccc2o1 5628712 GAHQLIWZUOCSQB-UHFFFAOYSA-N 222.269 1.666 0 40 BDAB CNC(=O)CCNC(=O)c1ccccc1Cl 14862113 TXCZDDUMRANDJM-UHFFFAOYSA-N 240.690 1.206 0 40 BDAB CC(C)(C)n1cc(CN2CCNCC2)cn1 68587384 DLPYKHNMJSOFDN-UHFFFAOYSA-N 222.336 1.043 0 40 BDAB CCOCCN1CCC[C@H](C2OCCO2)C1 69489488 KZNLNQDXRWZODS-NSHDSACASA-N 229.320 1.108 0 40 BDAB CCOC(=O)CN1CCC[C@H](N2CCCC2)C1 69452640 KCRNFKOYUQEYNK-LBPRGKRZSA-N 240.347 1.110 0 40 BDAB CN(C)c1ccc(NC(=O)C2CCOCC2)cn1 22877013 KYJUTYSKZIPWSK-UHFFFAOYSA-N 249.314 1.513 0 40 BDAB Cn1c(CO)nc2cc(Br)ccc21 71744511 VVVFEOSCKXCYBU-UHFFFAOYSA-N 241.088 1.828 0 40 BDAB Cc1ccc([C@@H]2CCCN2C(=O)CN)cc1C 83906042 WFBXTTXGMXIBEY-ZDUSSCGKSA-N 232.327 1.926 0 40 BDAB COc1cccc(C(=O)NCc2ccoc2C)n1 84109453 UHLNQEKVIMJHRX-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB Nc1ncc(Br)c(F)c1O 21981846 ZFYFGNFGWVGBKM-UHFFFAOYSA-N 207.002 1.271 0 40 BDAB CC(C)C(=O)N1CC[C@H](NCC2CC2)[C@H](C)C1 95402497 UFKZREJRNBWRPL-YPMHNXCESA-N 238.375 1.879 0 40 BDAB CNC[C@H](C)CNC(=O)c1ccc(C)cc1F 95971603 XXLAQHVLBYHUNJ-JTQLQIEISA-N 238.306 1.719 0 40 BDAB Cn1nc(C(=O)NCc2ccc(F)cc2)cc1N 408716686 PSFXQSULFVBAFE-UHFFFAOYSA-N 248.261 1.071 0 40 BDAB CC[C@H](CO)NCc1cnc(SC)nc1 62717209 RIFFUONHLTXDAQ-SECBINFHSA-N 227.333 1.059 0 40 BDAB c1cn(-c2ccc(CC[C@H]3CCCN3)nn2)cn1 72386553 ISFPDXKHOCQVAD-LLVKDONJSA-N 243.314 1.347 0 40 BDAB C=Cn1ncc(CN2CCC[C@H](CO)C2)c1C 72397867 SQFCHFOSRBSOKI-LBPRGKRZSA-N 235.331 1.496 0 40 BDAB COC(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1 39602636 VSNXKSFFZDSGMY-IUCAKERBSA-N 212.632 1.953 0 40 BDAB N[C@H]1CCC[C@@H]1NCCc1ccccc1 218870548 PKAFNOZHKZAREC-STQMWFEESA-N 204.317 1.699 0 40 BDAB Nc1ccc(F)cc1S(=O)(=O)C(F)(F)F 61630211 BSJZYMLIXOGEKB-UHFFFAOYSA-N 243.181 1.701 0 40 BDAB C[S@@](=O)c1nncn1[C@@H]1C=CCCC1 78995905 PRRZJDGLYPAQEB-CLAHSXSESA-N 211.290 1.297 0 40 BDAB CC(C)OC(=O)c1ccncc1C(=O)O 72233330 SOSYCBCFTXRXPS-UHFFFAOYSA-N 209.201 1.345 0 40 BDAB Cc1ccnc(N[C@H]2CCN3CCCC[C@H]23)n1 61859329 GMEVBTZDVBCRCS-NWDGAFQWSA-N 232.331 1.824 0 40 BDAB c1cc(CNCc2cc[nH]n2)c2[nH]ncc2c1 84022834 LADIAIGSBQRARU-UHFFFAOYSA-N 227.271 1.576 0 40 BDAB N[C@H](C(=O)O)C1CCN(Cc2ccccc2)CC1 96881681 WQZUCVRXWNNCSU-ZDUSSCGKSA-N 248.326 1.311 0 40 BDAB CN1C[C@@H]2C[C@]2(NC(=O)Cc2cccs2)C1 96081843 MSDIMUBFWXUZEX-CABZTGNLSA-N 236.340 1.111 0 40 BDAB CCn1cc([C@H](O)C2(C(=O)O)CCC2)cn1 95093792 QQIDTVQTVCWDDQ-VIFPVBQESA-N 224.260 1.191 0 40 BDAB CC[C@@H](C)NC(=O)NCCCO[C@H]1CCOC1 96461908 XTJNTKGKPWUQPW-MNOVXSKESA-N 244.335 1.280 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1ccc(N)cc1 96519394 COYCBDFBZCITEF-GZMMTYOYSA-N 243.328 1.125 0 40 BDAB O=C(O)c1c[nH]c2nc(Br)cnc12 606301299 AOQBWZCNBFUCDF-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)[C@H]2C(=O)O 242687976 VBJQVDLAQWAGAK-FZYJTZEISA-N 212.245 1.598 0 40 BDAB CCn1ncc(CNc2c(C)cnn2C)c1F 256053916 UDQIKRHWFBIGHJ-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB C[C@@H]1CC[C@@H]1COc1ccc(CO)cn1 256052829 OVFWYWDBMMXAFO-MWLCHTKSSA-N 207.273 1.999 0 40 BDAB c1c[nH]c(-c2nccnc2[C@@H]2CCCNC2)n1 257222199 DSIWESBPBSNFKG-SECBINFHSA-N 229.287 1.334 0 40 BDAB Cc1cc(CNC(=O)C2CCCC2)on1 64555505 CMQRQMDZWSLLSC-UHFFFAOYSA-N 208.261 1.789 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)CC12CNC2 953062937 YLDIHCUJPUQQIA-MRVPVSSYSA-N 230.283 1.307 0 40 BDAB Cc1noc(-c2ccc(C(N)=O)cc2)n1 44033686 VGDDMNXIVVZARS-UHFFFAOYSA-N 203.201 1.144 0 40 BDAB O=C(CO)OCCCC(F)(F)C(F)(F)F 1083809200 XDYIZCYZOCKDAI-UHFFFAOYSA-N 236.136 1.500 0 40 BDAB CCOC(=O)c1nc2ncccc2cc1N 1083803040 WVFAWRXVFJQRJZ-UHFFFAOYSA-N 217.228 1.389 0 40 BDAB CCc1n[nH]c(S[C@H](CC)C(=O)O)n1 76566139 VIPYDGRHNLEKDG-RXMQYKEDSA-N 215.278 1.322 0 40 BDAB CNC[C@H]1CCCN(C(=O)c2cncc(C)c2)C1 88451610 LUAQYTFCDAAITQ-GFCCVEGCSA-N 247.342 1.462 0 40 BDAB O=Cc1nc(Br)c(C2CC2)[nH]1 82320785 HQAGLHFDDJVTTR-UHFFFAOYSA-N 215.050 1.862 0 40 BDAB C[C@H](S[C@H](C)[C@H](C)O)C(=O)N1CCCC1 79070012 DRXCGADDENVYRK-AEJSXWLSSA-N 231.361 1.500 0 40 BDAB CSCCN(C)[C@@H]1CCN(C(C)C)C1=O 95422872 TWCDBLJOXQFSSB-SNVBAGLBSA-N 230.377 1.291 0 40 BDAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 3865909 SSHYAHPMLSAGGG-LURJTMIESA-N 227.647 1.543 0 40 BDAB in-vitro COc1ccc(-c2cc(CN)ncn2)cc1 20384129 XUHUZPJVMQDVPG-UHFFFAOYSA-N 215.256 1.611 0 40 BDAB COC(=O)c1cc(OCc2ccccc2)nn1C 148675266 SKRPSANUOSMPRB-UHFFFAOYSA-N 246.266 1.786 0 40 BDAB CCOC(=O)[C@]12CCCC[C@@H]1OC(=N)C2 12417544 RADYGQVBHWUQQT-KWQFWETISA-N 211.261 1.876 0 40 BDAB Cc1ccc(/C=C/C(=O)NCCN(C)C)cc1 13646358 ZCNJBNQVUZDEJO-CMDGGOBGSA-N 232.327 1.686 0 40 BDAB CCNS(=O)(=O)c1ccc(C)c(C)c1 13938538 YLJAQMDWJLHXBK-UHFFFAOYSA-N 213.302 1.602 0 40 BDAB CCNC(=S)NCCc1ccc(O)cc1 16970814 MDFWBPUYHYMWTD-UHFFFAOYSA-N 224.329 1.419 0 40 BDAB OC[C@@H]1Cc2cc(F)cc(Br)c2O1 166086802 PZMRWQRFKVPWRR-ZETCQYMHSA-N 247.063 1.884 0 40 BDAB CN1C(=O)/C(=C/N2CCCCC2)SC1=S 3641698 YHQIVJYVWFEHBL-FPLPWBNLSA-N 242.369 1.804 0 40 BDAB O=C(Cn1cccn1)NCc1ccccc1F 32492712 KHNCTWUAFJJMHL-UHFFFAOYSA-N 233.246 1.339 0 40 BDAB Cc1ccccc1C(=O)N1CC(n2nccn2)C1 1565519716 MRPXMEXBPKYTBS-UHFFFAOYSA-N 242.282 1.284 0 40 BDAB O[C@@H]1CC[C@@H]1Nc1cc(C2CC2)ncn1 585298286 SKYWUQNPISCHEW-WCBMZHEXSA-N 205.261 1.289 0 40 BDAB Nc1ncccc1C(=O)NCc1ccc(F)cc1 50201555 QRSROEVKSXNEJA-UHFFFAOYSA-N 245.257 1.733 0 40 BDAB CCN(CC)S(=O)(=O)N(C)Cc1ccco1 40039893 JCBULTWDGGKSKE-UHFFFAOYSA-N 246.332 1.298 0 40 BDAB Cc1nc2ccc(-c3cnn(C)c3)cc2c(=O)[nH]1 32547832 GUZJAVCZCAYVEU-UHFFFAOYSA-N 240.266 1.632 0 40 BDAB CCONC(=O)c1cncc(Br)c1 32848247 RFVORXOJMHRREI-UHFFFAOYSA-N 245.076 1.525 0 40 BDAB CC(C)C(=O)N1CCN(C(=O)C2CCC2)CC1 33028541 YKAXYURTODPPAN-UHFFFAOYSA-N 238.331 1.113 0 40 BDAB Cc1cc(NC(=O)c2cc3ncccn3n2)no1 2788160 FDYLJWMZUUHZSI-UHFFFAOYSA-N 243.226 1.278 0 40 BDAB Nc1cc(N)cc(C(=O)c2cc(N)cc(N)c2)c1 1556147 SCZDEPQVCUGDRZ-UHFFFAOYSA-N 242.282 1.246 0 40 BDAB CC(=O)O[C@@H]1Cc2ccccc2[C@H]1OC(C)=O 1717831 ZSAGZMJOVRIXMF-CHWSQXEVSA-N 234.251 1.779 0 40 BDAB CC(C)C[C@@]1(C)SCC(=O)NC1=O 1752298 WECKYWZDTNSJQR-SECBINFHSA-N 201.291 1.181 0 40 BDAB N[C@H](CC(=O)O)c1cccc(F)c1F 2586173 PDSVPPFKLOHCFR-SSDOTTSWSA-N 201.172 1.439 0 40 BDAB CCCCN1C(=O)CCC(C(=O)OC)=C1C 4726736 HXORINRVRJRXOT-UHFFFAOYSA-N 225.288 1.856 0 40 BDAB O=C(O)[C@H]1CCCN1Cc1cnc2ccccn12 6740856 ZPCVURCAQBKATP-LLVKDONJSA-N 245.282 1.383 0 40 BDAB C[C@@H]1C[C@@H](OC[C@@H](O)CN)CC(C)(C)C1 12377991 KXHDTRSUOYXLSW-OUAUKWLOSA-N 215.337 1.537 0 40 BDAB CN[C@@H](C)C(=O)N1Cc2ccccc2C1 54076929 LTWRNICKKRPGJL-VIFPVBQESA-N 204.273 1.137 0 40 BDAB Cc1cc(CN)ccc1N1CCCCC1=O 8549166 NCGYVRSQHOGTSG-UHFFFAOYSA-N 218.300 1.971 0 40 BDAB COc1ccc(Nc2cc(=O)[nH]c(N)n2)cc1 8617040 HJKQIOHHUZBFTP-UHFFFAOYSA-N 232.243 1.104 0 40 BDAB Nc1cc(Cl)ccc1N1CC[C@H](O)C1 42783203 QNNVZKXADLERMM-QMMMGPOBSA-N 212.680 1.493 0 40 BDAB c1ccc(OC[C@H]2C[C@@H]3OCCN[C@@H]3C2)nc1 107257863 IMNVOPBCAIYZKB-UTUOFQBUSA-N 234.299 1.227 0 40 BDAB COCC(=O)Nc1nc(C)c(C)s1 25510799 QEYWGTGQPUMGJP-UHFFFAOYSA-N 200.263 1.345 0 40 BDAB CN(C)/C=C/c1nnnn1-c1ccccc1 55106980 YSIJXBPCNIAXEQ-CMDGGOBGSA-N 215.260 1.195 0 40 BDAB O=C(Nc1nc[nH]n1)c1cc(Cl)c[nH]1 26260846 MEXXJARHQDPKRP-UHFFFAOYSA-N 211.612 1.039 0 40 BDAB COc1ccc([C@@H]2C(=O)NN=C2C)cc1 100407033 ZCCMCFZSUJKOBY-SNVBAGLBSA-N 204.229 1.285 0 40 BDAB O=C1CCCC(=O)N1Cc1ccc(F)cc1 57502172 RTROAVKNHOHZBT-UHFFFAOYSA-N 221.231 1.865 0 40 BDAB CCC[C@@H](C(=O)NCC(=O)OC)c1ccccc1 48236171 AEYOFFGAUULUSA-GFCCVEGCSA-N 249.310 1.860 0 40 BDAB COc1ccc(C)cc1C(=O)N1CCO[C@@H](C)C1 58210578 LKLVTXMZSSKFDI-NSHDSACASA-N 249.310 1.865 0 40 BDAB CN(C)c1ccc([C@H]2C[C@]2(N)C(=O)O)cc1 62712792 LCNJMASTCXGUJM-ZYHUDNBSSA-N 220.272 1.022 0 40 BDAB CNS(=O)(=O)c1cc(C)c(C)cc1C 28463494 ZTCHZIBWNFHFMM-UHFFFAOYSA-N 213.302 1.520 0 40 BDAB O=C(O)C1CCN(CCOc2ccccc2)CC1 11568082 MOOLOOKUPWVSIZ-UHFFFAOYSA-N 249.310 1.862 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(Cl)cc1 2513096 SFAIJGZFZQBGLO-QWRGUYRKSA-N 239.702 1.816 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@H]1Cc2ccccc2O1 12973979 SVBQTSDTNNYHAO-DGCLKSJQSA-N 247.294 1.285 0 40 BDAB O=C(C=C(C1CC1)C1CC1)NC1=NCCS1 48823424 FTWBOUJNEGAMCP-UHFFFAOYSA-N 236.340 1.952 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@@H]2[C@H](C)N)n1C 63193702 RVNDHKMVJYHJTP-NWDGAFQWSA-N 249.358 1.675 0 40 BDAB C[C@H](N)[C@@H]1CCCCN1C(=O)c1cccn1C 63192912 ZQEKQUXDOQPKCI-QWRGUYRKSA-N 235.331 1.367 0 40 BDAB C[C@H](NC(=O)CCC1CCCCC1)C(=O)O 19404681 UCJDRRWORMCSMU-VIFPVBQESA-N 227.304 1.936 0 40 BDAB COC(=O)CN1C(=O)COc2c(C)cc(C)cc21 9189736 YRINDZWUZVVELW-UHFFFAOYSA-N 249.266 1.202 0 40 BDAB CCOC(=O)c1c(COC)nc2ccc(C)cn12 21986651 QEAQBDULZIQCNJ-UHFFFAOYSA-N 248.282 1.966 0 40 BDAB CC1CCN(CCc2nnc(N)s2)CC1 4502612 UGOZLQYAESVSLA-UHFFFAOYSA-N 226.349 1.395 0 40 BDAB C[C@H](C(=O)O)c1ccc2c(c1)OCCO2 19726372 REEHPTZXDPTHNZ-ZETCQYMHSA-N 208.213 1.646 0 40 BDAB in-vitro Cc1ccccc1CC(=O)N[C@@H]1CCCN[C@H]1C 91496290 KBXZSDVFUSDXGW-GXTWGEPZSA-N 246.354 1.794 0 40 BDAB CCCN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 8352285 GNBBBZREOKKODN-JOYOIKCWSA-N 224.304 1.897 0 40 BDAB CC(C)OCCN1CCc2cncnc2C1 69491887 AABCDFGXZFGFQE-UHFFFAOYSA-N 221.304 1.260 0 40 BDAB CCc1noc(C)c1[C@H]1CCCN1CCN 22763013 KRNAMEUECSAYOV-LLVKDONJSA-N 223.320 1.641 0 40 BDAB c1cnn(C[C@H]2CCCN2C[C@@H]2CCCCO2)c1 71875418 YMUZQQRZFXONHJ-KGLIPLIRSA-N 249.358 1.917 0 40 BDAB COCCS(=O)(=O)N[C@H](C)CCC(C)C 72273655 ZZOHWBWMFZVNTR-SNVBAGLBSA-N 237.365 1.377 0 40 BDAB COCC(=O)NC[C@H]1C[C@@]12CCc1ccccc12 87421441 AEJQVTBAHOHWGT-DOMZBBRYSA-N 245.322 1.653 0 40 BDAB C[C@H](C[S@](C)=O)N(C)CCc1cccs1 97109132 NKLLZAOSKUCWNR-MEBBXXQBSA-N 245.413 1.989 0 40 BDAB Cc1ccccc1SCc1n[nH]c(=O)[nH]1 85112070 KPIJMLSWGAUJGM-UHFFFAOYSA-N 221.285 1.699 0 40 BDAB Cc1ccc(CN2CCC[C@H](N)C2)cc1 20367105 KZCQMEMCNGRKFZ-ZDUSSCGKSA-N 204.317 1.918 0 40 BDAB O=C1CCN(Cc2ccccc2)C(=O)N1 196910 RAGSBUDIXSABRI-UHFFFAOYSA-N 204.229 1.129 0 40 BDAB biogenic C=CC(=O)N[C@H](C)CN1CCC[C@H](C)C1 521396819 MUYBHWSCSGQFBA-WDEREUQCSA-N 210.321 1.409 0 40 BDAB c1ccc(OC[C@@]23CCCO[C@H]2CCNC3)nc1 306124160 BHZQARMEHHZSCO-JSGCOSHPSA-N 248.326 1.619 0 40 BDAB C[C@@H]1CCC[C@@H](C)N(C(=O)[C@@H]2COCCO2)C1 76021973 HKOBVPPCBRPDFK-UTUOFQBUSA-N 241.331 1.439 0 40 BDAB CC(=O)[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 38327431 PKNQPQCDXARDCY-BBBLOLIVSA-N 225.288 1.831 0 40 BDAB COC(=O)c1cc2oc(C)cc2n1C=O 72397392 SZAMBOFIMBODAS-UHFFFAOYSA-N 207.185 1.368 0 40 BDAB Oc1nc2cc(Br)cnc2o1 71485413 MGORSXZICLHSPX-UHFFFAOYSA-N 215.006 1.691 0 40 BDAB CNC(=O)N[C@@H](C)c1cccc(-n2cccn2)c1 73710763 RGPOAOFQVWLMMW-JTQLQIEISA-N 244.298 1.862 0 40 BDAB CC(C)Oc1ccccc1CNc1nnnn1C 35287254 QLQVCDGHJPUHSF-UHFFFAOYSA-N 247.302 1.609 0 40 BDAB C[C@H]1CCCCN1c1ncc(C(=O)O)cn1 8730931 MZFVBWUHQAEDRF-QMMMGPOBSA-N 221.260 1.554 0 40 BDAB Cc1cccc(OC[C@H](O)CNC2CC2)c1 32013890 VWIQRVMDMIGLEV-GFCCVEGCSA-N 221.300 1.487 0 40 BDAB Cn1ccnc1CN1CCC[C@H]1c1cnccn1 72357334 DCLOYVMNVXOVLT-LBPRGKRZSA-N 243.314 1.547 0 40 BDAB C[C@@H]1CN(C(=O)C2CCCCC2)CCO1 32865135 FLIIFRIXMDJNNH-SNVBAGLBSA-N 211.305 1.814 0 40 BDAB Cn1ccnc1SC[C@H]1CCCCN1 43495223 GSBMPLSYKWZNSE-SECBINFHSA-N 211.334 1.654 0 40 BDAB COc1cccc(-c2cc(CO)n[nH]2)c1 41212577 VTJRRYLQPIEVJT-UHFFFAOYSA-N 204.229 1.578 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccc(Cl)cc1 82744203 GYVDDZMHNYYZAM-UHFFFAOYSA-N 246.715 1.957 0 40 BDAB O=C(NCCc1ccc[nH]1)[C@H]1C[C@H]1C1CC1 89352153 GFUMRGANHLDWAQ-RYUDHWBXSA-N 218.300 1.720 0 40 BDAB c1ccc(CN2CC[C@@]3(CCN3)C2)cc1 85223548 DMEVQAIDIWCDNI-ZDUSSCGKSA-N 202.301 1.624 0 40 BDAB CC[C@H](NC(=O)c1cc[nH]c1C)C(=O)OC 84280293 XURLTDHPUCGTCW-VIFPVBQESA-N 224.260 1.005 0 40 BDAB CC(C)c1nc(-c2nc[nH]n2)sc1C(=O)O 83365591 FOAKFMKLDXUQJD-UHFFFAOYSA-N 238.272 1.750 0 40 BDAB C[C@@H]1CNCCN1CCCc1ccccc1 41232108 PLDXPZMYCKMIKL-CYBMUJFWSA-N 218.344 1.913 0 40 BDAB Cc1ccc2c(c1)[C@H](NC(=O)CO)[C@H](C)C2 96004218 PSGVMCRROWZKJA-NOZJJQNGSA-N 219.284 1.337 0 40 BDAB CC[C@H](C(=O)OC)N1C[C@@H](C)C[C@H](C)C1 35655757 JDLXWZOSNRKHLR-GARJFASQSA-N 213.321 1.916 0 40 BDAB CCOCC(=O)O[C@@H]1CCCC[C@H]1OC 97404859 YJVTYEYSMBVISD-NXEZZACHSA-N 216.277 1.524 0 40 BDAB NS(=O)(=O)NCCCCC1CCCC1 96428708 FRTPLCJQVLLHLH-UHFFFAOYSA-N 220.338 1.140 0 40 BDAB O=C1COCCN(Cc2ccccc2)C1 91305188 ZFLVJQUUVXETJF-UHFFFAOYSA-N 205.257 1.088 0 40 BDAB CN1C(=O)[C@H](c2ccccc2)CC12CCNCC2 96261137 HXYNGPKTPKGFOO-ZDUSSCGKSA-N 244.338 1.755 0 40 BDAB CCOc1cccc([C@H]2CN(C)C[C@H]2C(=O)O)c1 252514118 BHWYOVSUOAGRSV-CHWSQXEVSA-N 249.310 1.815 0 40 BDAB Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21 521398295 SUGFGGXFPNVDBQ-UHFFFAOYSA-N 245.160 1.685 0 40 BDAB Cc1cc(NCc2ccnn2C(F)F)n(C)n1 256049822 BQAUEFRUSKSVHC-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB CCn1ncc(NCc2ccnn2C)c1C 256054174 VEZQXIXGUPQDPO-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB C[C@@H](C(=O)O)N1c2ccccc2N[C@H]1C 616581051 KHCIKGFFZPFJTO-JGVFFNPUSA-N 206.245 1.738 0 40 BDAB C[C@@H]1C(=O)N(c2ccc(C3CC3)cn2)C(=O)N1C 900266924 LWDKQBVHXLCATL-MRVPVSSYSA-N 245.282 1.746 0 40 BDAB CN(C)C(=O)c1c(N)cnn1C1CCCC1 685936068 CSXQBOGXJIPMBR-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB CCCNC(=O)c1nn(CCC)cc1N 685936495 BBLGWVWERJHART-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB COc1ccc(OCCN)c(Cl)c1 11945833 JWXWQXOAIOKZRU-UHFFFAOYSA-N 201.653 1.686 0 40 BDAB C[C@H](O)/C=C/[C@]1(O)[C@@H](C)C[C@H](O)CC1(C)C 205413620 OJGKTHCXUFNMIQ-ZQUCHSCOSA-N 228.332 1.472 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)CNc1ccccn1 45028246 XIAZGZWZCWMSLV-UHFFFAOYSA-N 208.261 1.835 0 40 BDAB in-vitro CNC(=O)c1cccnc1SC(C)C 49308060 HZYOXWHMYAEAOP-UHFFFAOYSA-N 210.302 1.942 0 40 BDAB Cc1cccc(CC(=O)NC[C@@H]2CCCNC2)c1 52127747 QSSDMWMSJDPUGH-CQSZACIVSA-N 246.354 1.653 0 40 BDAB CCNC(=O)CN(C)[C@@H](C)Cc1ccsc1 84790996 KTAVPGZGIRMYST-JTQLQIEISA-N 240.372 1.747 0 40 BDAB O=C(O)[C@H]1COc2cc(Cl)ccc2C1 82965589 VVBVGCQHZSOTOQ-SSDOTTSWSA-N 212.632 1.976 0 40 BDAB COCCn1cc(Br)cn1 38074742 SJIMZWZHTDHXRI-UHFFFAOYSA-N 205.055 1.292 0 40 BDAB in-vitro CCOCC[S@](=O)CC1CCCC1 96492750 JXMCUEFVMGEXDG-CYBMUJFWSA-N 204.335 1.962 0 40 BDAB Cc1cccc(N2CCC[C@H]([C@@H](C)O)C2)n1 97096537 WCSGBYJOVHXAQY-NEPJUHHUSA-N 220.316 1.987 0 40 BDAB C[C@@H]1[C@H](N)C[C@]12CCN(C(=O)OC(C)(C)C)C2 575447734 OZBPPLSPNITORM-BREBYQMCSA-N 240.347 1.981 0 40 BDAB CCc1cc(=O)[nH]c(S[C@@H](CC)C(=O)O)n1 34092465 ACOXOVVDXGDSFK-ZETCQYMHSA-N 242.300 1.288 0 40 BDAB CC(C)S[C@@H]1O[C@H](CO)C(O)=C(O)[C]1O 1560408809 YIHKGDXYHWPPGP-ANLVUFKYSA-N 235.281 1.077 0 40 BDAB O=C(O)c1snnc1-c1cccs1 12399078 HCIVXPGKONNXII-UHFFFAOYSA-N 212.255 1.965 0 40 BDAB Cc1ccc(NC(=O)n2cncn2)cc1 16293131 BGJOFZLSPJRGNS-UHFFFAOYSA-N 202.217 1.667 0 40 BDAB OC1=NC(=S)S/C1=C\Nc1nnc[nH]1 16789947 JMBVCPATPPMUIW-IWQZZHSRSA-N 227.274 1.046 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@H]2CCCCN2)C1 19412105 LBUYTNUCAWAENU-GHMZBOCLSA-N 210.321 1.387 0 40 BDAB OCc1cc([C@H]2CCCN2C2CCCC2)n[nH]1 205701567 XKJJUHHISNMSDL-CYBMUJFWSA-N 235.331 1.982 0 40 BDAB COc1ccc(OC)c(/C=C\C(=O)O)c1 6005380 JPQWWJZORKTMIZ-UTCJRWHESA-N 208.213 1.802 0 40 BDAB COCCCNC[C@@H]1COc2ccccc2O1 31622384 GRPLGTPSEOTLHW-LLVKDONJSA-N 237.299 1.453 0 40 BDAB CN1CC[C@H](c2ccnc3nccn23)C1 2037655576 BRMVVPGOHBAXCS-VIFPVBQESA-N 202.261 1.148 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(C[C@@H]1CO1)C2=O 100088776 KIVKQIXHQQYGNI-JRKPZEMJSA-N 237.299 1.197 0 40 BDAB C[C@H]1CN1C(=O)c1ccc(C(=O)N2C[C@@H]2C)cc1 4792371 LFAQUYVFRILQRF-IJSSPPKGSA-N 244.294 1.375 0 40 BDAB O=C(O)c1ccc(-c2n[nH]c(Cl)n2)cc1 40162983 FXHPTDNLKRJKAB-UHFFFAOYSA-N 223.619 1.823 0 40 BDAB O=S(=O)(NC[C@@H]1CCCO1)c1ccccc1 29399 CSUPLJBSDPBIIQ-JTQLQIEISA-N 241.312 1.144 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)C1=COCCO1 40457504 NTYAPLDSJPOJPM-SNVBAGLBSA-N 245.278 1.852 0 40 BDAB Cc1ccc2nc(CCC(=O)O)c(=O)oc2c1 20315110 BTBOLMMOYOSAIR-UHFFFAOYSA-N 233.223 1.514 0 40 BDAB O=C(O)Cc1csc(-c2cnccn2)n1 109122 KLAFFMMZAAUZTK-UHFFFAOYSA-N 221.241 1.227 0 40 BDAB in-vitro Cc1ccsc1C(=O)N1CCOC[C@H]1C 40509770 KMASDQXXRNOCIX-SECBINFHSA-N 225.313 1.917 0 40 BDAB CS[C@H](C)C(=O)NCc1ccncc1 40523263 CGMZVUGPOMDVIA-MRVPVSSYSA-N 210.302 1.449 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(N)C2 101705053 PEAPNBGPRYMRNJ-NXEZZACHSA-N 242.319 1.112 0 40 BDAB in-vitro CCCn1c(=O)c(Cl)nc2cccnc21 32919016 KTVRZXYOFWVLIS-UHFFFAOYSA-N 223.663 1.855 0 40 BDAB Cc1n[nH]c(NC(=O)c2cccnc2)c1C 102868545 LQARUXCSCQTMBR-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB Cc1cc(C)cc(C[C@H](C)NS(C)(=O)=O)c1 76062251 BHUCNDMPSAFPDZ-NSHDSACASA-N 241.356 1.784 0 40 BDAB Cc1cccc(C2(C(=O)N[C@@H](C)C(N)=O)CC2)c1 52986645 APGPEJJGDJCYOU-JTQLQIEISA-N 246.310 1.017 0 40 BDAB CCOc1ccccc1CN[C@@H]1CCC(=O)NC1 78553533 CKMOWWBXPKKHIY-GFCCVEGCSA-N 248.326 1.454 0 40 BDAB CCC(=O)OC[C@H]1COCOC1(C)C 1677486 YMFFTYFNOLKMCN-MRVPVSSYSA-N 202.250 1.339 0 40 BDAB Cc1sc2nc(N(C)C)oc(=O)c2c1C 1857078 FNQJRRYSDGOFAL-UHFFFAOYSA-N 224.285 1.932 0 40 BDAB N[C@H](C(=O)O)c1csc2ccccc12 2527697 HRMLMRIORGNUSV-VIFPVBQESA-N 207.254 1.986 0 40 BDAB COc1cc(OC)c(OC)cc1CC[C@H](C)N 517155 PDUFRZLKPVMEJH-VIFPVBQESA-N 239.315 1.992 0 40 BDAB biogenic CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccco1 2580813 SWBITFSIZYXJEV-MRVPVSSYSA-N 241.243 1.930 0 40 BDAB CCOC(=N)c1nnn(Cc2ccccc2)c1N 4994329 BMAUWMNSFAFMSA-UHFFFAOYSA-N 245.286 1.270 0 40 BDAB CCCc1nc(CNC(=O)c2ccco2)no1 6779307 VEEZCKNTGWJMTQ-UHFFFAOYSA-N 235.243 1.545 0 40 BDAB COCCN1CCN(CC=C(C)C)CC1 54187846 BUUSYUHHUUJARK-UHFFFAOYSA-N 212.337 1.217 0 40 BDAB CC(=O)c1c(O)c2ccccc2n(C)c1=O 100294359 NGXLZSYWEVIMPO-UHFFFAOYSA-N 217.224 1.447 0 40 BDAB O=C(Nc1nncs1)NC1CCCC1 43130523 CGTBRAYOLNYJKT-UHFFFAOYSA-N 212.278 1.602 0 40 BDAB Cc1ccc(-c2nc(C(=O)O)no2)cc1 1397934 ABFCTUAMMFFSQC-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB CO[C@@]12C=CC=C[C@@H]3C=C[C@H]1NC(=O)[C@]32C 101036543 IUBJEMUJGXQKKV-AAXDQBDMSA-N 217.268 1.188 0 40 BDAB CON(C)C(=O)c1cnc2onc(C(C)C)c2c1 25714907 AKXXPJLOQXPGPU-UHFFFAOYSA-N 249.270 1.980 0 40 BDAB CCC(CC)C(=O)NCCCn1cccn1 27928713 XSPKJQRHBYKDDH-UHFFFAOYSA-N 223.320 1.826 0 40 BDAB CON(C)C(=O)c1cccc(N(C)C)c1 44867759 OXPQMVYZUANSRR-UHFFFAOYSA-N 208.261 1.386 0 40 BDAB CCCC(=O)OCC(=O)N1CCc2ccccc21 3312276 PMFQSYWDORGUPC-UHFFFAOYSA-N 247.294 1.919 0 40 BDAB Cc1ccc(/C=C/C(=O)NCCC(=O)O)c(C)c1 36973309 CDKGFPBWLHOVSE-AATRIKPKSA-N 247.294 1.908 0 40 BDAB COCCNC(=O)c1ccc2c(c1)CCC2 12947514 ISUCUUVCBQIEOR-UHFFFAOYSA-N 219.284 1.552 0 40 BDAB CCCC(=O)NCc1ccc2c(c1)OCCO2 12976838 IUGYWVZWJPOPCU-UHFFFAOYSA-N 235.283 1.874 0 40 BDAB CNC(=S)Nc1ccc2snnc2c1 408994843 JWCOJSNGENHUIF-UHFFFAOYSA-N 224.314 1.608 0 40 BDAB C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O 39094052 NMXJIDPAYKUADJ-ZETCQYMHSA-N 217.265 1.622 0 40 BDAB in-vitro CC(C)c1noc([C@H](C)NCCn2cccn2)n1 69902340 UYQNQVCENCSBEK-JTQLQIEISA-N 249.318 1.740 0 40 BDAB CCCN1Cc2ccccc2C[C@H]1C(=O)O 6658733 HMJCXIFTVVYBDK-LBPRGKRZSA-N 219.284 1.908 0 40 BDAB Nc1ccc(S(=O)(=O)C2CCCCC2)nc1 66442675 CJUBTQYBOIZFDK-UHFFFAOYSA-N 240.328 1.770 0 40 BDAB C[C@H]1Oc2ccccc2N(CCC(=O)O)C1=O 5721847 ZMECKMNNIPMEET-MRVPVSSYSA-N 235.239 1.275 0 40 BDAB Cc1nonc1C(=O)OCC(=O)c1ccccc1 9026866 KOUQXKPZTILHJR-UHFFFAOYSA-N 246.222 1.418 0 40 BDAB CCN1CCN(C(=O)[C@@H](C)c2ccccc2)CC1 96026197 JMEAUEAWJGNDRF-ZDUSSCGKSA-N 246.354 1.954 0 40 BDAB O=C(NC[C@@H]1CCN(C2CC2)C1)c1ccccc1 69452621 KAUQTQMZWMHEHM-LBPRGKRZSA-N 244.338 1.901 0 40 BDAB COc1ccc(NC(=O)C(C)(C)N)cc1 19672593 NUAQIFXXXNKLQR-UHFFFAOYSA-N 208.261 1.371 0 40 BDAB in-vitro Cc1cc(NC(=O)c2ccccc2O)on1 19837815 PEKPYCYMIFLMLB-UHFFFAOYSA-N 218.212 1.941 0 40 BDAB Cn1cc(CN2CCC[C@H]2Cn2cccn2)cn1 71875733 PBMVQUDCYIABFA-ZDUSSCGKSA-N 245.330 1.281 0 40 BDAB CCc1nc(C2(N)CCCCC2)[nH]c(=O)c1C 71859258 BQNJDWJTAGCVRQ-UHFFFAOYSA-N 235.331 1.759 0 40 BDAB O=S(=O)(Cc1nccs1)C[C@@H]1CCCO1 97020366 LWWIEBZQBULDGO-QMMMGPOBSA-N 247.341 1.237 0 40 BDAB CC[C@@](C)(CO)NC(=O)Nc1ccccn1 72289105 JLQCLHYVDGROMH-NSHDSACASA-N 223.276 1.364 0 40 BDAB Cc1noc(NC(=O)NCc2ccsc2)n1 95466965 BDODAHWDYYJWNV-UHFFFAOYSA-N 238.272 1.761 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1cccn1C 97139284 MRDXGUAKUHICCX-CQSZACIVSA-N 235.375 1.797 0 40 BDAB COC(=O)CN[C@@H](C)c1c(F)cccc1OC 95985428 JUWUVDXVYCSHTE-QMMMGPOBSA-N 241.262 1.658 0 40 BDAB O=C(O)c1ccccc1[C@@H]1CCCNC1 28635038 BAWNTPWIVXZYLH-SECBINFHSA-N 205.257 1.852 0 40 BDAB CCOc1ccc(C(N)=O)c(F)c1F 38529901 PFXUEERRMBKGOD-UHFFFAOYSA-N 201.172 1.462 0 40 BDAB CN1C[C@@H](C(=O)N(C)C)[C@@H](c2ccc(N)cc2)C1 217664372 LOROOKGTJUHXJH-CHWSQXEVSA-N 247.342 1.002 0 40 BDAB COC(=O)c1ncnc(Cl)c1Cl 211728257 AILDFUWIRMBUCC-UHFFFAOYSA-N 207.016 1.570 0 40 BDAB O=C1C=C(Nc2ccc(Cl)nc2)CN1 524734086 UZPWMTKDMJJSLJ-UHFFFAOYSA-N 209.636 1.161 0 40 BDAB N[C@@H]1CCC2(CCC1(F)F)OCCO2 1535645637 MIZWSEQVPROKPG-SSDOTTSWSA-N 207.220 1.266 0 40 BDAB CC(C)(C)[C@H](N)C(=O)Nc1ccccn1 34548686 ACNZLRUIGXMARU-SECBINFHSA-N 207.277 1.394 0 40 BDAB C=Cc1ccc(N2CCN(C(C)=O)CC2)nc1C 72224788 MZSYHSGACQIWGB-UHFFFAOYSA-N 245.326 1.702 0 40 BDAB COc1ccc2c(c1)CC[C@@H]1NCCO[C@H]21 37405151 YQSJWXYFWHZSEU-QWHCGFSZSA-N 219.284 1.671 0 40 BDAB O=C(O)[C@H]1CN(Cc2ccccc2)CCCO1 42684286 QMPCKMUMSFXJQD-GFCCVEGCSA-N 235.283 1.362 0 40 BDAB in-vitro CCc1cnc(N(C)CC2CCNCC2)nc1 259502575 QHHODIKSGJFAIX-UHFFFAOYSA-N 234.347 1.475 0 40 BDAB O=C(NC1CC1)N1CCN(c2ccccn2)CC1 36178941 OUGQFBKALNAOGG-UHFFFAOYSA-N 246.314 1.076 0 40 BDAB c1cnc(NCCCOC2CCOCC2)nc1 78338743 UKHMFJFZCMXZLH-UHFFFAOYSA-N 237.303 1.474 0 40 BDAB COc1ccc2[nH]cc(CCC(N)=O)c2c1 138680800 JMCDMXCZECUEPM-UHFFFAOYSA-N 218.256 1.594 0 40 BDAB Cc1nc([C@@H]2CCCN(c3cnccn3)C2)no1 72357090 DYACZTCTKFYHFJ-SNVBAGLBSA-N 245.286 1.552 0 40 BDAB Cc1cc(N[C@H](C)C(=O)O)cc(C)c1N 223773536 GPOGVCTVQSURMY-MRVPVSSYSA-N 208.261 1.771 0 40 BDAB COc1cccc2c1OCC[C@H]2C(=O)O 41217085 OUJBKYIRXHBPRL-MRVPVSSYSA-N 208.213 1.646 0 40 BDAB CC[C@H](Oc1cccc(OC)c1)C(=O)N(C)C 44947993 YHWAFLSOVMCXDO-LBPRGKRZSA-N 237.299 1.941 0 40 BDAB O=C1CCNCCN1Cc1ccc(Cl)cc1 42784345 JOFRNYDNUYDLBF-UHFFFAOYSA-N 238.718 1.662 0 40 BDAB Cc1ccc([C@@H]2CNC[C@H]2C(=O)O)s1 82373350 AKPKENFDUSQNKO-HTQZYQBOSA-N 211.286 1.444 0 40 BDAB O=C(O)C[C@@H]1CC(=O)c2ccc(F)cc21 197319038 MOPORZGYWLNJPH-LURJTMIESA-N 208.188 1.970 0 40 BDAB C[C@H]1C[C@H](C(=O)N2CCOCC2(C)C)CCO1 95988801 KQRSOXCLCMJRKB-WDEREUQCSA-N 241.331 1.439 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)c1ccccc1F 96518014 GVGVWIFAVDVOBB-MRVPVSSYSA-N 244.287 1.832 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1ccccc1F 96526058 YWGPLMYVTSKHSR-ZJUUUORDSA-N 208.236 1.056 0 40 BDAB NC(=O)c1cc(N)ccc1OC(F)(F)F 91305973 UGQKVTMKYFNAMY-UHFFFAOYSA-N 220.150 1.266 0 40 BDAB C[C@H]1C[C@H](c2ccccc2)n2nc(CO)nc2N1 95471719 IDRWZYUGCHZKQR-GXSJLCMTSA-N 244.298 1.564 0 40 BDAB CC(C)CC[C@](C)(O)CNC(=O)[C@@H]1C[C@H]1C 245289706 DOAIKYQHTRXZPZ-WZRBSPASSA-N 227.348 1.946 0 40 BDAB C[C@]1(C(=O)O)CN(Cc2ccccc2)C[C@H]1CO 253604138 UTMNXWWPFKMQRA-JSGCOSHPSA-N 249.310 1.202 0 40 BDAB Cn1nccc1CNCc1ccn(C(F)F)n1 256053236 QPUMRHLGRYIBHR-UHFFFAOYSA-N 241.245 1.302 0 40 BDAB Cc1ccnc(C2CN(Cc3cnn(C)c3)C2)n1 257201242 AGVSNKBYFOUGNS-UHFFFAOYSA-N 243.314 1.118 0 40 BDAB O=C(NCC[C@@H](O)c1ccoc1)C1CCC1 90612757 BFPYQOODJAPCJK-LLVKDONJSA-N 223.272 1.619 0 40 BDAB CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1CO 148576014 AKTHVEPVLSXJQD-QMMMGPOBSA-N 215.293 1.624 0 40 BDAB N=C(NN)SC[C@@H]1CCCN2CCCC[C@H]12 585162727 DRDOXVYPEAAFMZ-VHSXEESVSA-N 242.392 1.382 0 40 BDAB c1cncc(-c2nc(C[C@H]3CCCNC3)no2)c1 63084487 FSAVHWONONJMNU-SNVBAGLBSA-N 244.298 1.674 0 40 BDAB Cc1cnc(C(=O)N[C@@H](C)c2ccccn2)cn1 28781366 RCPCBUNVTGVOID-JTQLQIEISA-N 242.282 1.671 0 40 BDAB NCc1ccc(N2CCCNC2=O)cc1 43323249 VWXQJZPXBUAUMY-UHFFFAOYSA-N 205.261 1.065 0 40 BDAB in-vitro O=C1CC(CC2CC2)=NN1[C@H]1CCCOC1 899353997 BFJUADMLEYDLFH-NSHDSACASA-N 222.288 1.554 0 40 BDAB OCCCN1CCc2c(F)ccc(F)c2C1 84135696 UJVUVZTUCCWPPS-UHFFFAOYSA-N 227.254 1.705 0 40 BDAB CCC(CC)[C@H](O)CNC(=O)[C@H]1C[C@@H]1C 84727365 SQDIFCNYAHWSDQ-INTQDDNPSA-N 213.321 1.556 0 40 BDAB Cc1noc(-c2ccn3cnnc3c2)n1 1888881758 JFMVJMFBYCBLQO-UHFFFAOYSA-N 201.189 1.088 0 40 BDAB CCSc1nc2ncc(C=O)cn2n1 1531876367 DTPXBWZGEOLNPC-UHFFFAOYSA-N 208.246 1.049 0 40 BDAB COc1cccc2c(C[C@@H](N)C(=O)O)cn(C)c12 26897300 XMLLUVYFFXKNFO-SNVBAGLBSA-N 248.282 1.141 0 40 BDAB C/C=C(\CC)C1(C(C)C)C(=O)NC(=O)NC1=O 16921269 YHVWPLGZXKWTFF-VMPITWQZSA-N 238.287 1.351 0 40 BDAB CC1=C[C@H](O/C=C2\C(=O)O[C@H]3C=CC[C@@H]23)OC1=O 5430566 BRUYQMXQRFVVMG-IKPRWMAUSA-N 248.234 1.218 0 40 BDAB O=C(N[C@H]1CCn2nccc2C1)c1cccnc1 575604685 CUFIUEFUDMCXGS-NSHDSACASA-N 242.282 1.023 0 40 BDAB Nc1cccnc1N[C@H]1CC[C@H](O)CC1 100810002 JWSBSKBWIYGLQV-DTORHVGOSA-N 207.277 1.379 0 40 BDAB CC(C)(CNS(C)(=O)=O)c1ccsc1 1565519551 TWEGRXBDIBOREP-UHFFFAOYSA-N 233.358 1.575 0 40 BDAB Nc1ccc2c(C(F)(F)F)cc(O)nc2n1 34346093 LSQIOARSLWYCSB-UHFFFAOYSA-N 229.161 1.936 0 40 BDAB Cc1nnc(N(C)[C@H]2CC[C@H]2O)c2ccccc12 585297285 AERISIWZZUHVAA-QWHCGFSZSA-N 243.310 1.898 0 40 BDAB N[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 41028563 DRTDONXGTUKIPO-LJLILKBBSA-N 248.301 1.789 0 40 BDAB CC1(C)OC(=O)N(C[C@H]2CCCO2)[C@@]1(C)O 32606 JONCYJRESMMGOE-KCJUWKMLSA-N 229.276 1.105 0 40 BDAB CSc1cc(C)nc(N(C)C(C)=O)n1 96136 QSDAAFPBLJBVGC-UHFFFAOYSA-N 211.290 1.490 0 40 BDAB Cc1ccc(CCC(=O)N2CC[C@@H](N)C2)cc1 52946127 XJKAJWRWFCZPMB-CYBMUJFWSA-N 232.327 1.487 0 40 BDAB CCOC(=O)CNC(=O)c1ccc(C)c(C)c1 2796136 IJYKZVNGFZDYKE-UHFFFAOYSA-N 235.283 1.596 0 40 BDAB Cc1cccc(N2CCN(C(N)=O)CC2)c1 1561652 FNHQGHHQQAKSQM-UHFFFAOYSA-N 219.288 1.196 0 40 BDAB COc1cc(OC)c(C(=O)O)c(OC)c1OC 1678794 SXQDBFAKUJMCRC-UHFFFAOYSA-N 242.227 1.419 0 40 BDAB CCN(CC)C(=O)c1cccc(-n2cnnn2)c1 78591422 OYEUFAMPPTUYOA-UHFFFAOYSA-N 245.286 1.144 0 40 BDAB Cc1n[nH]c(SC[C@H]2CCCCO2)n1 22988890 FKPDBEFGYHADSH-MRVPVSSYSA-N 213.306 1.774 0 40 BDAB COCc1nnc2sc(-c3ccncc3)nn12 6668613 BTEZEQXMWNBEPV-UHFFFAOYSA-N 247.283 1.394 0 40 BDAB COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1 800871 YNDIZCMKDPECRX-UHFFFAOYSA-N 242.319 1.380 0 40 BDAB CCC[C@H](Nc1ccnc(C)n1)C(=O)O 54935206 BQTFFIRSUDBWLU-QMMMGPOBSA-N 209.249 1.450 0 40 BDAB CS[C@H](C)C(=O)N(C)Cc1cc(C)on1 43036276 LDUCLEWGQXODCG-MRVPVSSYSA-N 228.317 1.693 0 40 BDAB O=C1[C@@H]2[C@H]3C=C[C@@H]4C3C3[C@H]2[C@@H]2[C@@H]1[C@H]1C(=O)[C@H]4[C@H]3[C@@H]12 104289141 OAKLDALJSOSMRF-QOJWEKHESA-N 238.286 1.170 0 40 BDAB C[C@H]1CCCCN1C(=O)CCn1cccn1 47666021 NGMRMUIADKWKKZ-NSHDSACASA-N 221.304 1.674 0 40 BDAB COc1ccc(CNC(=O)[C@@H]2C[C@@H]2C)cn1 12537099 JBRSVIYPKDXYEU-WCBMZHEXSA-N 220.272 1.362 0 40 BDAB NCCc1nnc2ccc(-c3ccccc3)nn12 58021711 UPVIVXPXNCHPHU-UHFFFAOYSA-N 239.282 1.293 0 40 BDAB CC(=O)NCc1cccc(NC(=O)C(C)C)c1 27252878 SBKDMFZMDKCOPS-UHFFFAOYSA-N 234.299 1.917 0 40 BDAB CCn1cc(NCc2ccn(CC)n2)cn1 20350833 OPCVKJKVNYREGF-UHFFFAOYSA-N 219.292 1.732 0 40 BDAB C[C@H]1NC(=O)N(Cc2ccccc2)C1=O 27655130 KKICNDWWJGMANT-MRVPVSSYSA-N 204.229 1.127 0 40 BDAB Cc1ccc2[nH]c3c(NCCO)ncnc3c2c1 2215251 IZKNRLJYBQOZAZ-UHFFFAOYSA-N 242.282 1.824 0 40 BDAB O=C(Nc1nc(-c2ccco2)n[nH]1)c1ccoc1 48286582 NNXQIMQAXLQXLO-UHFFFAOYSA-N 244.210 1.910 0 40 BDAB CCOc1ccccc1C(=O)NCCC(=O)O 2438361 HDEDNCHKAKBPHH-UHFFFAOYSA-N 237.255 1.290 0 40 BDAB Nc1nccnc1-c1nc2c(F)cccc2[nH]1 63216010 DUTPWIQQSMUVLC-UHFFFAOYSA-N 229.218 1.741 0 40 BDAB CN(C)C(=O)CSc1ccccc1C(=O)O 4206333 WPIPCKHWNNIFGO-UHFFFAOYSA-N 239.296 1.565 0 40 BDAB O=C(NC1CC1)N1CCN(c2ccccc2)CC1 9219288 RHQRZNDIXRHUPT-UHFFFAOYSA-N 245.326 1.681 0 40 BDAB CNC(=O)Cc1ccc2c(c1)CCCC2 7038905 YIBPKBMHMMCDCY-UHFFFAOYSA-N 203.285 1.854 0 40 BDAB CCC(CC)N1C(=O)[C@@H](C)NC1=S 15524867 TUVJDGJYQLREDI-ZCFIWIBFSA-N 200.307 1.280 0 40 BDAB Cn1ccnc1SCC(=O)Nc1cccnc1 7344242 DCXHDJRXTSOLSB-UHFFFAOYSA-N 248.311 1.546 0 40 BDAB O=C([C@@H]1Cc2ccccc21)N1CC[C@@H](CO)C1 90985163 WNFMZRNNHZRFRI-ZWNOBZJWSA-N 231.295 1.167 0 40 BDAB CN(C)C(=O)[C@H]1OCCc2ccccc21 81563569 XXUXRRSOWCFRQM-NSHDSACASA-N 205.257 1.389 0 40 BDAB Cc1cn2c(n1)CC[C@@H](NC(=O)C1CC=CC1)C2 72293323 CWDLFBFSNGOAKT-GFCCVEGCSA-N 245.326 1.589 0 40 BDAB Cc1[nH]ccc1C(=O)N[C@H]1CCC[C@@]1(C)CO 95427199 RIIUWLPRXHKHCY-AAEUAGOBSA-N 236.315 1.604 0 40 BDAB COCCCOC(=O)c1ccc2cncn2c1C 95467988 KIOAMVIRYBUVSO-UHFFFAOYSA-N 248.282 1.836 0 40 BDAB CN[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 86396751 RCDRFLDIOBQXPQ-RKDXNWHRSA-N 214.309 1.652 0 40 BDAB COC(=O)[C@@H](NCc1cc(C)no1)C(C)(C)C 89608698 BIOQIFMXPMMEMT-SNVBAGLBSA-N 240.303 1.660 0 40 BDAB Cc1nsc(N[C@@H]2CCN3CCC[C@@H]3C2)n1 89721442 LCQJZTOZBSFLBE-NXEZZACHSA-N 238.360 1.885 0 40 BDAB CC[C@@H]1CCCCN1C(=O)[C@H](N)C(C)C 37083386 HRRKQAMRQIDINZ-GHMZBOCLSA-N 212.337 1.761 0 40 BDAB O=C(CNC1CC1)NC1CCCCCC1 37387039 PEWQMNKLOWTRLP-UHFFFAOYSA-N 210.321 1.577 0 40 BDAB CCCCCC[C@@H](NC(C)=O)C(=O)O 2046421 JJGNMSOJTSABGA-SECBINFHSA-N 201.266 1.546 0 40 BDAB biogenic,in-man O=C(NCc1cc[nH]n1)c1cccc2nc[nH]c12 533004080 KXVJDVZXOAGWPP-UHFFFAOYSA-N 241.254 1.216 0 40 BDAB Cn1ccc2ccn(CC3CC3)c(=O)c21 124253251 POZDELLZZRYUBF-UHFFFAOYSA-N 202.257 1.750 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 42645622 HHTIRPMDMVELSY-NXEZZACHSA-N 226.320 1.158 0 40 BDAB Cc1nccnc1[C@H]1CCCN1c1cnccn1 72381622 PGTNNDKYFBOEGO-LLVKDONJSA-N 241.298 1.917 0 40 BDAB O=C(Nc1cccc2[nH]ccc12)C(=O)NC1CC1 32101669 IYXPBJHJDBTCMA-UHFFFAOYSA-N 243.266 1.385 0 40 BDAB CN1CCC[C@H](Cc2cc(N(C)C)ncn2)C1 72381288 BGOROEKWRGCGHK-LLVKDONJSA-N 234.347 1.427 0 40 BDAB Cc1c(C(=O)O)cnn1CCC(F)(F)F 70914218 VIBDZLSFPQXTLK-UHFFFAOYSA-N 222.166 1.842 0 40 BDAB Fc1cccc(CN2CCCNCC2)c1F 36888316 CAKCFSKNNGAKTF-UHFFFAOYSA-N 226.270 1.760 0 40 BDAB OCCCc1cccc2c1OC(F)(F)O2 34542033 WJZMKLPTTMCBEU-UHFFFAOYSA-N 216.183 1.933 0 40 BDAB Cc1cnc(N2CCC(CO)CC2)nc1Cl 72203051 DZJWKVBQELBAGX-UHFFFAOYSA-N 241.722 1.647 0 40 BDAB CCOC(=O)CCOC(=O)c1ccc(CC)o1 79355767 ZLRALLYNFIZSGQ-UHFFFAOYSA-N 240.255 1.952 0 40 BDAB Fc1ccc(N2CCNCC2)c(Cl)c1 37483313 GQCTTYBMNBDCEM-UHFFFAOYSA-N 214.671 1.889 0 40 BDAB COc1ccc(CO)c(Br)c1OC 77284912 PYTZALKMXNKAMY-UHFFFAOYSA-N 247.088 1.959 0 40 BDAB in-vitro c1c[nH]c(SCCN2CCCCC2)n1 78990172 ZFHAHXCTJNKURI-UHFFFAOYSA-N 211.334 1.988 0 40 BDAB CC(C)N(C)C[C@@H]1CCCCN1CCO 79418496 OUVBLQVROAHJLI-LBPRGKRZSA-N 214.353 1.173 0 40 BDAB Cc1nc(N2CCCCC2)ccc1CO 72224537 VQHWLHODSCGSJI-UHFFFAOYSA-N 206.289 1.873 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2nsnc2O)C1 85394984 WCDKXCPBKRQGAK-RNFRBKRXSA-N 213.306 1.726 0 40 BDAB Cc1cccc([C@@H]2CCN[C@@H]2C(=O)O)c1 83985824 RWHQLPIVMHQXDY-QWRGUYRKSA-N 205.257 1.525 0 40 BDAB CC[C@@H](C)OC(=O)N[C@@]1(C)CCS(=O)(=O)C1 40166676 QKPFMLAXPPDDCD-SCZZXKLOSA-N 249.332 1.088 0 40 BDAB CCCCOCCCN[C@@H](C)CC(=O)OC 47219158 NHAAAABHNHNJLJ-NSHDSACASA-N 231.336 1.734 0 40 BDAB COCC(=O)NCCCc1cccc(C)c1 224461370 QSMOFCTWUIYQEG-UHFFFAOYSA-N 221.300 1.690 0 40 BDAB COC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1 82301390 GYBYGFMCYASWNS-NWDGAFQWSA-N 235.283 1.107 0 40 BDAB O=C1CC(C(F)(F)F)=c2cc(F)ccc2=N1 85345436 WAKQDICHDSFACE-UHFFFAOYSA-N 231.148 1.089 0 40 BDAB C[C@@H](N)COCc1c(F)cccc1F 89262675 PWCFJODXYBAUMJ-SSDOTTSWSA-N 201.216 1.829 0 40 BDAB N[C@@H](C(=O)O)c1ccc(O)c(Br)c1 96880010 UIEIWONPBWLZGX-SSDOTTSWSA-N 246.060 1.239 0 40 BDAB COc1ccc([C@@H](N)c2nc(C)n(C)n2)cc1 95533780 ITDNAZVVBBOUGZ-LLVKDONJSA-N 232.287 1.180 0 40 BDAB CCCCN1CCN(C[C@@H](N)[C@@H](C)CC)CC1 96523968 PKZJXTQSBPXKCW-UONOGXRCSA-N 241.423 1.778 0 40 BDAB CC[Si](C)(C)Cc1c(O)[nH]c(S)nc1=O 238272812 CCXCCVVAJCWCRJ-UHFFFAOYSA-N 244.392 1.574 0 40 BDAB Cc1nc(C2CC2)nc(N2CC[C@H](N)C2)c1C 96517003 QULLAIXYHOPNAZ-NSHDSACASA-N 232.331 1.508 0 40 BDAB Nc1c(C=O)cnn1-c1ccccc1F 95096577 HNOYQZQBEZCWKS-UHFFFAOYSA-N 205.192 1.406 0 40 BDAB COC(=O)c1ccc(C(F)(F)F)nc1C(=O)O 95097300 PSUYDBVXLVZREF-UHFFFAOYSA-N 249.144 1.585 0 40 BDAB CCc1n[nH]cc1I 95930512 LJHHAGBAOGUEQO-UHFFFAOYSA-N 222.029 1.577 0 40 BDAB CS(=O)(=O)c1n[nH]cc1-c1ccccc1 96524715 PMUKNOFPKVHOMK-UHFFFAOYSA-N 222.269 1.480 0 40 BDAB c1cc(-c2cc(N3CCCNCC3)n[nH]2)ccn1 96517186 MGYJQPYWFNHJFK-UHFFFAOYSA-N 243.314 1.271 0 40 BDAB CNC(=O)COc1ccc(-c2cnn(C)c2)cc1 252488701 IXGAWSAJGLRPEY-UHFFFAOYSA-N 245.282 1.212 0 40 BDAB CCOCCN1CCC(c2cnccn2)CC1 257284087 PBENKONREHCMEE-UHFFFAOYSA-N 235.331 1.693 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H]2[C@@H](N)[C@@H]2C1 299803944 LZMSKIPGFRYLES-FOVOQCRYSA-N 212.293 1.247 0 40 BDAB Cc1cc(-n2cc(C3CC3)nn2)n(C)n1 656465729 IEEDNIYWLSPXFN-UHFFFAOYSA-N 203.249 1.187 0 40 BDAB COc1cc(N)cc(C(F)(F)F)c1C(=O)O 575717029 OOYGKXUYUQKOEJ-UHFFFAOYSA-N 235.161 1.994 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccco1)[C@H]1CCCO1 27915768 JTYLWCCAOTYCCT-PWBFPFQSSA-N 235.283 1.977 0 40 BDAB CNC(=S)Nc1cc(OC)cc(OC)c1 2770921 QXKQHAYXBADZCS-UHFFFAOYSA-N 226.301 1.620 0 40 BDAB Nc1cccc(N2CCC(CO)CC2)c1 36720938 JVBSERFNLCHCRI-UHFFFAOYSA-N 206.289 1.478 0 40 BDAB CCOCC(=O)N1CCCC[C@H]1CCC(=O)O 50921587 LCOZLSXPTCADEC-JTQLQIEISA-N 243.303 1.269 0 40 BDAB Cc1ccc(C(=O)NCc2ccoc2C)c(=O)[nH]1 75122393 DMQJPWBDWCILFY-UHFFFAOYSA-N 246.266 1.515 0 40 BDAB CCC1(C(=O)N[C@@H]2CCCNC2)CCCC1 87315670 YQPPXYVEADYBQE-LLVKDONJSA-N 224.348 1.825 0 40 BDAB Cn1ccc(C(=O)c2ccc(F)cc2)n1 83571913 FISDRMZHBSERMF-UHFFFAOYSA-N 204.204 1.790 0 40 BDAB in-vitro CC(=O)Nc1nc(Cl)nc(NC(C)C)n1 5760638 KIGOTEDYNQVLGZ-UHFFFAOYSA-N 229.671 1.304 0 40 BDAB in-vitro CNCc1ccc(OC2CCOCC2)nc1 12370589 CWRQCHDTRDIGCU-UHFFFAOYSA-N 222.288 1.359 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1[C]2C=C[C@H](C2)C1=O 1560406210 LETNHFZFVUZZKY-SSDOTTSWSA-N 208.237 1.872 0 40 BDAB CCCN[C]1CCc2nc(N)sc2C1 1560407644 XQUWITIKJGNELZ-UHFFFAOYSA-N 210.326 1.746 0 40 BDAB CCNC(=O)Nc1nnc(-c2ccncc2)s1 19529371 FIZKUPJTUSTKJQ-UHFFFAOYSA-N 249.299 1.742 0 40 BDAB C[C@@H](CN)[C@@H]1CCCN1C(=O)OC(C)(C)C 147746066 GPKSNBIZVOKOLZ-UWVGGRQHSA-N 228.336 1.981 0 40 BDAB O=C1c2nccnc2CN1c1ccc(Cl)cn1 35653118 ZWMNDASTKOEZHE-UHFFFAOYSA-N 246.657 1.685 0 40 BDAB in-vitro CCNC(=O)COc1ccc(Cl)cc1 5456339 UFOZHOISLNZLCG-UHFFFAOYSA-N 213.664 1.855 0 40 BDAB CCOC(=O)c1nc[nH]c1C(=O)OC(C)C 15937683 OZKWWFFNFDRNBM-UHFFFAOYSA-N 226.232 1.152 0 40 BDAB CC(C)=CC(=O)N1CC(Oc2cccnc2)C1 238949588 WTEMXYIZMOOBLK-UHFFFAOYSA-N 232.283 1.637 0 40 BDAB CCn1nccc1CNC(=O)c1ccccn1 28219553 HCNGZTNIQAMXNS-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB COc1cc(OC)c(CC(C)=O)c(OC)c1 2558115 WPDLXAOBOUXRCA-UHFFFAOYSA-N 224.256 1.844 0 40 BDAB in-vitro COCCNC(=O)Nc1cc(F)ccc1C 40526000 YQDVFYBEKMMLQP-UHFFFAOYSA-N 226.251 1.902 0 40 BDAB NC[C@@H]1CCN(C(=O)c2ccc(F)c(F)c2)C1 50246135 FYSVXAGGHJLUJP-QMMMGPOBSA-N 240.253 1.386 0 40 BDAB Cc1cccc(NC(=O)[C@H](C)S(C)(=O)=O)c1 40527759 HLBCVLKGJDLTRW-VIFPVBQESA-N 241.312 1.367 0 40 BDAB C[C@H](O)CN1CCCC[C@@H]1c1cccnc1 35457 VAZXXAVHCHRHJJ-WCQYABFASA-N 220.316 1.989 0 40 BDAB biogenic,in-vitro CCn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 148747 XEDLXQLEIVGXBL-ZETCQYMHSA-N 249.339 1.998 0 40 BDAB Cc1nc2cc(Cl)ccc2c(=O)n1N 2654059 GINCQOASZXXVEB-UHFFFAOYSA-N 209.636 1.072 0 40 BDAB in-vitro C[C@@H](O)CCN(C)Cc1cscn1 76089571 GIBRFHMZEHJMLC-MRVPVSSYSA-N 200.307 1.346 0 40 BDAB Cc1ccc(OCC(=O)Nc2cc(C)on2)nc1 77240471 QPTXYKOLXUTDFE-UHFFFAOYSA-N 247.254 1.704 0 40 BDAB CCOc1ccccc1CN(C)[C@@H](C)C(=O)O 33465956 UDUZRDASCMCLFD-JTQLQIEISA-N 237.299 1.990 0 40 BDAB C[C@H](Nc1cccc(Cl)c1)S(=O)(=O)O 6494167 DWOCFNNMOKPUHZ-ZCFIWIBFSA-N 235.692 1.986 0 40 BDAB CCC(=O)N[C@H](Cc1ccccc1)C(=O)O 6655209 VLDRFXZMCZDDPJ-SNVBAGLBSA-N 221.256 1.209 0 40 BDAB O=C(Cc1ccc(F)cc1)Nc1cc[nH]n1 42414465 QTMKHDWVYLYWSB-UHFFFAOYSA-N 219.219 1.730 0 40 BDAB Cc1ccccc1-n1nc(C)c(C(=O)O)n1 9280264 YMLKETNYKQYQMM-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NCc1cccs1 9914951 PXVDVTXFAHPSRF-QMMMGPOBSA-N 240.328 1.279 0 40 BDAB CC(C)C(=O)Nc1ccc(-n2cncn2)nc1 12527827 SVKVFSQUIMKIBF-UHFFFAOYSA-N 231.259 1.257 0 40 BDAB CC[C@@H](C)NS(=O)(=O)c1cccnc1Cl 35186116 UJMUOTUVRCPNJA-SSDOTTSWSA-N 248.735 1.812 0 40 BDAB O=C(O)CSc1ncnc2ncccc12 26420258 XMDPQSNDCYOIQO-UHFFFAOYSA-N 221.241 1.202 0 40 BDAB O[C@@H]1C2C[C@@H]3CN1C[C@@H](C2)C31SCCS1 100716317 BXSFXQGZHZRCBE-OPRDCNLKSA-N 243.397 1.453 0 40 BDAB CCCn1cc(CNCCCOCC)cn1 116911911 IXZOXMMCFHOMFE-UHFFFAOYSA-N 225.336 1.809 0 40 BDAB CNC(=O)c1cccc(CNC(=O)C2CC2)c1 29220036 SEWJWRCZFIDXTC-UHFFFAOYSA-N 232.283 1.072 0 40 BDAB CC(C)(C)OC(=O)N1CC=C[C@H](C(=O)O)C1 2583139 AJJZXQNJDSMECU-QMMMGPOBSA-N 227.260 1.494 0 40 BDAB Cn1nccc1CNC(=O)NC(C1CC1)C1CC1 29735133 HZBYVUZDDYCQGO-UHFFFAOYSA-N 248.330 1.408 0 40 BDAB CCCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 3440463 IOWQZPBYACJJOQ-CYBMUJFWSA-N 232.283 1.694 0 40 BDAB C[C@H]1CN(C(=O)NCc2ccco2)CCO1 48455524 QEVYAGBVTIZGKB-VIFPVBQESA-N 224.260 1.210 0 40 BDAB CS(=O)(=O)NCC1(c2ccc(F)cc2)CC1 38591394 PWWXNEURNRIYCB-UHFFFAOYSA-N 243.303 1.407 0 40 BDAB CCSc1ncc(Cl)c(C(N)=O)n1 8867283 QFSFLIIRLIATIP-UHFFFAOYSA-N 217.681 1.341 0 40 BDAB CC(=O)[C@H]1[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C 68577221 PKNQPQCDXARDCY-LPEHRKFASA-N 225.288 1.831 0 40 BDAB O=C(NCc1nc(-c2ccccn2)no1)C1CC1 71890296 RBXKMRFTKFOAPN-UHFFFAOYSA-N 244.254 1.158 0 40 BDAB CC(=O)Nc1cc(C(=O)O)ccc1Cl 19414835 HFYNMUOIGHFOET-UHFFFAOYSA-N 213.620 1.997 0 40 BDAB CN(CC(N)=O)Cc1cccc(Cl)c1 6975734 RIKLZHNBGITIMS-UHFFFAOYSA-N 212.680 1.257 0 40 BDAB CCOC(=O)c1ccc(N2N=C(C)CC2=O)cc1 4917845 MYRBZWVVQLOLBF-UHFFFAOYSA-N 246.266 1.976 0 40 BDAB CCCCOC(=O)CNC(=O)[C@H]1C[C@H]1C 71802072 FPZJCAOTBSIXRL-BDAKNGLRSA-N 213.277 1.102 0 40 BDAB CN(CCO)c1ncnc2sc3c(c12)CCC3 8079913 ABNCOJCDTDGSHG-UHFFFAOYSA-N 249.339 1.609 0 40 BDAB CCc1nsc(N[C@H]2CCC(=O)N(C)C2)n1 83669467 HJYFSSIBEPMOKA-ZETCQYMHSA-N 240.332 1.133 0 40 BDAB O=C(N[C@H]1CCc2nccn2C1)C1=COCCC1 72271425 KZUMWNKVEYWCOQ-NSHDSACASA-N 247.298 1.008 0 40 BDAB CC(C)NC(=O)COC(=O)C1=CCCCCC1 97164148 CDYWHBQAOKAZBT-UHFFFAOYSA-N 239.315 1.945 0 40 BDAB CCN(CC)[C@@H](C(N)=O)c1ccccc1 95202013 GCJFHFOHKMTRKU-LLVKDONJSA-N 206.289 1.555 0 40 BDAB in-vitro COc1ncccc1NC(=O)N(C)C(C)C 75107510 UFDBLORMCHQHNG-UHFFFAOYSA-N 223.276 1.962 0 40 BDAB Fc1ccc(-c2n[nH]c3c2CCNCC3)cc1 306143875 YOZGUJJGVBYZQY-UHFFFAOYSA-N 231.274 1.904 0 40 BDAB CC(C)(C)C(=O)C[C@]1(O)C(=O)Nc2ccccc21 3850571 JWDUMWNFXPKAJN-CQSZACIVSA-N 247.294 1.832 0 40 BDAB biogenic CCCNC(=O)CN(C)[C@@H]1CCC[C@@H]1SC 76147668 DAYPNXYGRUUPEJ-MNOVXSKESA-N 244.404 1.729 0 40 BDAB CN(Cc1ccccc1)C[C@@H]1CCCN1CCN 79414469 NNVVZNJLUYXBRE-HNNXBMFYSA-N 247.386 1.542 0 40 BDAB CN1[C@H]2CC[C@@H]1CC(Oc1ncccc1N)C2 217515043 AQADHDGSLYXBTA-ZACCUICWSA-N 233.315 1.668 0 40 BDAB C[C@H]1C[C@@](N)(C(=O)O)c2cc(Cl)ccc2O1 79036696 GIBFYNPVWIRWQJ-KGFZYKRKSA-N 241.674 1.750 0 40 BDAB NC(=S)C1CCN(C(=O)c2ccccc2)CC1 32103830 CPHXEUMKIIVRQD-UHFFFAOYSA-N 248.351 1.825 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)/C=C\c1ccco1 33247086 JQPXLPVJRYDONF-WWQCOOJYSA-N 235.239 1.368 0 40 BDAB CCNCCCNC(=O)OC(C)(C)C 39953857 OMWYORSLYQMJGD-UHFFFAOYSA-N 202.298 1.511 0 40 BDAB CN(C)S(=O)(=O)Cc1cc(F)cc(F)c1 238339194 VVJFFNJXIKDLBU-UHFFFAOYSA-N 235.255 1.356 0 40 BDAB CCC(=O)c1ccc(N2CCNCC2)nc1C 72224618 NDRFVEFFKSGDTR-UHFFFAOYSA-N 233.315 1.392 0 40 BDAB CC(C)c1nn2cnnc(O)c2c1Cl 79124136 KIUPXKAJNCDDIM-UHFFFAOYSA-N 212.640 1.607 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2cccs2)O1 85394930 ZLFREXCVVVWOMR-YLWLKBPMSA-N 212.226 1.437 0 40 BDAB CNC(=S)Nc1nc(Cl)cc(OC)n1 225880764 CIWSETASRVHYIU-UHFFFAOYSA-N 232.696 1.055 0 40 BDAB CCS(=O)(=O)N(C)Cc1ccccc1 45929142 SVIJHPJIZHQKEF-UHFFFAOYSA-N 213.302 1.468 0 40 BDAB CN(C)C(=O)N[C@@H]1CCO[C@@]2(CCSC2)C1 95970938 VQGHBEPIYVNQKQ-KOLCDFICSA-N 244.360 1.312 0 40 BDAB CNC(=O)Cc1noc(C2CCCCCC2)n1 96469516 FVAOJPBOECLOIE-UHFFFAOYSA-N 237.303 1.796 0 40 BDAB CCOC(=O)[C@@H](N)C(F)(F)c1ccccc1 95470331 DGCFLRTYJYNSIR-SECBINFHSA-N 229.226 1.669 0 40 BDAB NC[C@@H]1CCCCN1Cc1n[nH]c2ccccc12 96523585 XZCRXMGYIPEODM-NSHDSACASA-N 244.342 1.876 0 40 BDAB Cc1nc(Cl)c(N)c(NC2CCOCC2)n1 95096559 FAYJZRRSCSYKBJ-UHFFFAOYSA-N 242.710 1.612 0 40 BDAB COc1ccc(CN2CCC[C@H](N)C2)c(C)c1 96523545 KISPTFPFIAPUTP-ZDUSSCGKSA-N 234.343 1.927 0 40 BDAB CC(C)(C)C(=O)N1CCc2ncncc2C1 96122697 AZJVDCCXYAHPLH-UHFFFAOYSA-N 219.288 1.407 0 40 BDAB O=Cc1ccc(S(=O)(=O)C(F)(F)F)cn1 242648380 QVLPCEHKEDJVKC-UHFFFAOYSA-N 239.174 1.188 0 40 BDAB COC(=O)C(=O)c1cc(F)c(OC)cc1F 259034505 AFFKMGJDDZSSBY-UHFFFAOYSA-N 230.166 1.329 0 40 BDAB OC[C@@]12CCN(Cc3ccccc3)C[C@H]1C2 252497350 QEQDGRHQLCINHT-KGLIPLIRSA-N 217.312 1.891 0 40 BDAB CNC[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 252492947 MYCOBMTYLKGGMC-DTWKUNHWSA-N 232.299 1.553 0 40 BDAB CC(C)n1ncc(N)c1C(=O)N1CCCC1 258084908 IZOHPRQYNUJSAS-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB O=c1c2ccccc2c(O)nn1[C@H]1CCSC1 634627897 MTJMITZAQVRWBK-QMMMGPOBSA-N 248.307 1.780 0 40 BDAB OC1(CN2CCN(C3CCC3)CC2)CCC1 336612718 FQQDQDRSHLLTCL-UHFFFAOYSA-N 224.348 1.072 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(Cc1ccncc1)C2 585105294 SMGJANXLEBUBFZ-CYBMUJFWSA-N 248.326 1.461 0 40 BDAB COC(=O)CCN1CCN(c2ccccc2)CC1 52710514 MPMIPDYEQJCGFY-UHFFFAOYSA-N 248.326 1.372 0 40 BDAB O=Cc1cn(Cc2ccccc2F)nn1 85272147 LMPZCEKPJVCWFS-UHFFFAOYSA-N 205.192 1.278 0 40 BDAB CCc1cc(N)ncc1Br 82382352 MHTDGXBHFCKWTD-UHFFFAOYSA-N 201.067 1.989 0 40 BDAB in-vitro CCCc1nc(CN[C@@H](C)[C@H]2CCOC2)no1 195567070 BOETUEIXFUMWFH-UWVGGRQHSA-N 239.319 1.537 0 40 BDAB CC[C@H](N[C@H](C)c1ccc(F)cc1F)C(N)=O 79029483 ONJBGZVEMLQRBU-HQJQHLMTSA-N 242.269 1.879 0 40 BDAB NC(=O)[C@H]1CCC[C@H]1Nc1ncc(Cl)cn1 96472278 ZSJLFWZFRORYLW-JGVFFNPUSA-N 240.694 1.196 0 40 BDAB Cc1cc(=O)oc2cc(O)c(C=O)cc12 525650 QOBPMBXRUXXOKV-UHFFFAOYSA-N 204.181 1.620 0 40 BDAB biogenic CCS(=O)(=O)Nc1ccc(OC)cc1N 20157235 UOVGLOYDKCUXNE-UHFFFAOYSA-N 230.289 1.039 0 40 BDAB CN1CC[C@H](Oc2cnc3ccccc3n2)C1 585652776 WCRKFJKWTQQSRQ-JTQLQIEISA-N 229.283 1.713 0 40 BDAB COC(=O)[C@]1(CC(F)F)CC[C@@H](N)C1 1776011098 CMWAVBSWYPTRSY-HZGVNTEJSA-N 207.220 1.312 0 40 BDAB OC1=C[C@@H](n2nc3ccc(Cl)cc3n2)NN1 16431179 SQDUPHHRFRIMRO-MRVPVSSYSA-N 237.650 1.091 0 40 BDAB CONC(=O)N1CCc2c(Cl)cccc21 167059308 WGWTWTMUVPOAOM-UHFFFAOYSA-N 226.663 1.974 0 40 BDAB CCN(CC)C(=O)/C=C/C(=O)N(CC)CC 1763863 OLWOGCIWEBYFKD-MDZDMXLPSA-N 226.320 1.279 0 40 BDAB COC(=O)[C@H]1C[C@@H](c2ccccc2)CC1=O 26895511 TYZDGOORWBBDIX-MNOVXSKESA-N 218.252 1.922 0 40 BDAB Cc1noc(C)c1CN[C@@H]1COC[C@H]1F 585297500 FQKBYZLCRYINEG-NXEZZACHSA-N 214.240 1.118 0 40 BDAB O=C(O)CC1CCC(CC(=O)O)CC1 391863 WAXJSQREIWGYCB-UHFFFAOYSA-N 200.234 1.742 0 40 BDAB CCCCNC(=O)C[C@@H](NCCCC)C(=O)O 4248076 QZIXVUCXVQHILV-SNVBAGLBSA-N 244.335 1.136 0 40 BDAB O=C(c1ccc(N2CCOCC2)cc1)C(F)F 575242623 BJIFIJYVMNOCNW-UHFFFAOYSA-N 241.237 1.971 0 40 BDAB Cc1cc(C)n(-c2ccc(C(=O)N(C)C)cn2)n1 40088863 QALPQMKBLCSFPK-UHFFFAOYSA-N 244.298 1.586 0 40 BDAB O=C(O)c1ccc(OCC2CCOCC2)nc1 20357757 BZQWXMFGGPBSOV-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB CN(C(=O)Cn1cccn1)C1CCCC1 32843464 CGOVYNFTRIIULZ-UHFFFAOYSA-N 207.277 1.284 0 40 BDAB CN(C)C(=O)c1cc(=O)[nH]c2ccccc12 2626563 JSZJCPAOAVESDT-UHFFFAOYSA-N 216.240 1.230 0 40 BDAB CC(C)(C)CC(=O)N1CCC[C@@H]1C(=O)O 21951926 ICGZUNNKSIRQNH-MRVPVSSYSA-N 213.277 1.498 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H](c2ccc(C)cc2)O1 1628401 PZEYTGJSIIPDRZ-QWHCGFSZSA-N 236.267 1.972 0 40 BDAB CN(CC(N)=O)C(=O)C1(c2ccccc2)CCC1 46979279 FUOXOTLPUUNWOS-UHFFFAOYSA-N 246.310 1.052 0 40 BDAB O=C(NCc1ccoc1)N1CCSCC1 47088153 MFINOFYSLGTLPQ-UHFFFAOYSA-N 226.301 1.538 0 40 BDAB O=C(O)c1cc(-n2cccn2)ccc1F 12360681 KOTYONJYKPVHDE-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CN(Cc1nnc2n1CCC2)C(=O)c1ccoc1 54539208 VQWZGIRURAJIRG-UHFFFAOYSA-N 246.270 1.090 0 40 BDAB C[C@H](NC(=O)NCCO)c1cccs1 42875584 MTFWGIGODNBANB-ZETCQYMHSA-N 214.290 1.101 0 40 BDAB O=C(O)C1[C@@H]2CN(Cc3ccccc3)C[C@@H]12 100046394 YGNSZJXUFXZCPP-GHMZBOCLSA-N 217.268 1.449 0 40 BDAB O=C(COc1ccccc1)Nc1ncccc1O 25045509 NKFZRTMOMKDLOL-UHFFFAOYSA-N 244.250 1.805 0 40 BDAB CN(C)/C=C/C(=O)Nc1ccc(F)cc1 3125204 IKQXGCYRTUMNKX-BQYQJAHWSA-N 208.236 1.840 0 40 BDAB Nc1cccc([C@H]2C[C@H](C(=O)O)CC2=O)c1 57351127 ZEMMOEMPUPFAGT-WCBMZHEXSA-N 219.240 1.416 0 40 BDAB Cc1cc(NCCCC(=O)O)ccc1N 59540263 BIZPJVHPMBFOPZ-UHFFFAOYSA-N 208.261 1.854 0 40 BDAB CN(C)CCCNC(=O)NC1CCCCC1 2269789 MRDUYPDZAXSPHB-UHFFFAOYSA-N 227.352 1.570 0 40 BDAB CC(C)OCCN[C@@H]1CCCC[C@H]1C(N)=O 97103541 GMRBZZGAGXJJME-GHMZBOCLSA-N 228.336 1.045 0 40 BDAB O=C(O)[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O 11891169 MDGRADDJNYXDFF-SSDOTTSWSA-N 241.193 1.402 0 40 BDAB in-vitro CCNC(=O)COC(=O)c1sccc1C 3302880 WNZGQWUDFJTFSD-UHFFFAOYSA-N 227.285 1.349 0 40 BDAB CCC(C)(C)C(=O)NCCCO[C@@H]1CCOC1 84718815 CQXBEKNOSIUMHF-LLVKDONJSA-N 243.347 1.734 0 40 BDAB COCc1nc2ccccn2c1C(=O)O 62467379 BINLVPBVOGIYQH-UHFFFAOYSA-N 206.201 1.179 0 40 BDAB CCOC(=O)c1cc(-c2ccco2)n(C)n1 5177744 QEOVLTVAGMDVLQ-UHFFFAOYSA-N 220.228 1.857 0 40 BDAB in-vitro CN1C(=O)/C(=C/Nc2ccccc2)N(C)C1=S 4579577 VJOYKVROIVVZTR-NTMALXAHSA-N 247.323 1.629 0 40 BDAB CC(=O)N[C@H](C)c1ccc(C(=O)O)cc1 19722174 VGGHZGMYGRBYIO-SSDOTTSWSA-N 207.229 1.582 0 40 BDAB in-vitro O=C(O)c1cc(Nc2ccccc2)ncn1 71519224 IJVBWDVXGTVHQJ-UHFFFAOYSA-N 215.212 1.918 0 40 BDAB in-vitro CC(C)=CCC[C@@](C)(O)c1cc(C(N)=O)no1 15081343 XQPJDLQAIJUQAS-GFCCVEGCSA-N 238.287 1.727 0 40 BDAB CC(C)C[C@H](C)CC(=O)NCC(=O)N(C)C 67793888 PUIDAHKIXTWQJN-JTQLQIEISA-N 228.336 1.263 0 40 BDAB CCCC(=O)N[C@H](C)c1nnc2n1CCC2 70254969 BSFMIEVWOGVOIO-MRVPVSSYSA-N 222.292 1.202 0 40 BDAB COc1cc(O)c2c(=O)oc(C)cc2c1C=O 82300146 VNBKQQMPFAOLHL-UHFFFAOYSA-N 234.207 1.628 0 40 BDAB Cc1noc(C)c1CNC(=O)[C@H](C)n1ccnc1 95955351 ILTPNDQIRBATGL-VIFPVBQESA-N 248.286 1.365 0 40 BDAB c1cc(N2CCN(C[C@@H]3CCOC3)CC2)ccn1 89884963 LUVTWYLMBAVPLR-ZDUSSCGKSA-N 247.342 1.240 0 40 BDAB CN(C)CCNCc1ccccc1C(=O)O 20477647 AUBSVOPXGHBUDH-UHFFFAOYSA-N 222.288 1.036 0 40 BDAB Cc1ccc(CNCc2cnc(N)nc2)cc1 62717390 ATKVFGDPBPIYEL-UHFFFAOYSA-N 228.299 1.657 0 40 BDAB CNC(=O)[C@H](C)Sc1ccc(OC)cc1 22509422 FXZLCUVFXPCKNU-QMMMGPOBSA-N 225.313 1.922 0 40 BDAB COc1ccc(C[C@](C)(N)C(=O)O)cc1OC 114314 QCCQWLWXLUTSAK-LBPRGKRZSA-N 239.271 1.048 0 40 BDAB biogenic,in-vitro CC(C)CCCNC(=O)[C@@H](N)C(C)C 38093887 XKHCJCJAMXUZTQ-JTQLQIEISA-N 200.326 1.522 0 40 BDAB CCC(=O)NC[C@@H]1COC2(CCCCC2)O1 38827664 HXZUVAZJLXVUAK-SNVBAGLBSA-N 227.304 1.588 0 40 BDAB O=C1CCC[C@@H]1S(=O)(=O)c1ccccc1 38284187 SWYHCAMDCHVDCQ-NSHDSACASA-N 224.281 1.582 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@@H]2C1 72208613 KRLUHUHTEQKZGN-BXKDBHETSA-N 226.320 1.592 0 40 BDAB ClC1=Nc2ccccc2N2C=NN[C@H]12 70503639 CFAJFUCUIDJOIW-VIFPVBQESA-N 206.636 1.648 0 40 BDAB CN[C@@H](C(=O)OC)c1ccccc1Cl 37396280 MPBMOVUTKHXLRI-SECBINFHSA-N 213.664 1.774 0 40 BDAB NC1CCN(Cc2cc(F)ccc2F)CC1 36379843 VGGAGGFJRXHDCG-UHFFFAOYSA-N 226.270 1.888 0 40 BDAB O=C1NC(=O)[C@@H](c2cccc(O)c2)S1 218708103 FMLJYGXHTRNIGJ-SSDOTTSWSA-N 209.226 1.416 0 40 BDAB O=C(O)c1ccc(-n2cnnc2)cc1F 72210113 WCQRJXCGHZZCJE-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB O=C(O[C@H]1CCOC1)c1ccc2c(c1)OCO2 78612257 PECOAEQMTOUIGJ-VIFPVBQESA-N 236.223 1.361 0 40 BDAB CS[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 31665143 ASMNTCFXNPUMJY-SSDOTTSWSA-N 238.312 1.476 0 40 BDAB CC(C)CNC(=O)c1ncn(-c2ccccc2)n1 34910345 PZFKGUHVIJHEJT-UHFFFAOYSA-N 244.298 1.653 0 40 BDAB O=C(Nc1cnoc1)[C@H]1COc2ccccc2O1 75170858 MMMSTCSFAMPANO-LLVKDONJSA-N 246.222 1.453 0 40 BDAB CCCS(=O)(=O)Nc1nccs1 45929237 IYZCBWASJGNUFB-UHFFFAOYSA-N 206.292 1.295 0 40 BDAB Cc1ccn2cc(CNC(=O)[C@@H]3C[C@@H]3C)nc2c1 40556297 GIDYMTKZOFGAGH-CMPLNLGQSA-N 243.310 1.915 0 40 BDAB Cc1cc(NC(=O)[C@H]2CCOC2)sn1 176415559 SMTXBVPXSIZLNB-ZETCQYMHSA-N 212.274 1.427 0 40 BDAB CCn1c(=N)ccc2c(N3CCCC3)ncnc21 225548489 PDJKRMNNUKEGEF-UHFFFAOYSA-N 243.314 1.531 0 40 BDAB C[C@H](C[S@@](C)=O)N(C)c1ncccc1F 225602154 FFGCKISFFUNLAO-ANRSDYALSA-N 230.308 1.424 0 40 BDAB C[C@@H](CO)CS[C@H]1C[C@@H](C)OC1=O 80614427 DQIWBTCXKTXIFD-RNJXMRFFSA-N 204.291 1.052 0 40 BDAB CC(C)(C)C(=O)Nc1cncc(CO)c1 199826840 ZBVVGEZGGMKADY-UHFFFAOYSA-N 208.261 1.559 0 40 BDAB C1CC2(CCN1)CCOC[C@@H]2COCC1CC1 96106491 YHMHIWMOQKXSMU-CYBMUJFWSA-N 239.359 1.819 0 40 BDAB CCS[C@@H]1CCC[C@@H]1NC(=O)CCOC 96450685 CPJJWIAZUZMHNM-VHSXEESVSA-N 231.361 1.813 0 40 BDAB CC(C)c1cc(C(=O)N2CCSCC2)no1 96181208 WGYABLUCZFMJOF-UHFFFAOYSA-N 240.328 1.987 0 40 BDAB CCS(=O)(=O)[C@H]1C[C@H]1c1ccc(N)cc1 96510157 ROUFKAJZKFXTDO-QWRGUYRKSA-N 225.313 1.559 0 40 BDAB CCOC(=O)c1nc(-c2cccc(CN)c2)n[nH]1 90711657 BEZPFAJVSMXOJF-UHFFFAOYSA-N 246.270 1.107 0 40 BDAB CCOC(=O)c1cc(C(=O)OCC)n(CC)n1 96530917 VWOCDEWCYJVZGE-UHFFFAOYSA-N 240.259 1.256 0 40 BDAB CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccoc1 96056462 DMIPJGFHFUHKSS-VXGBXAGGSA-N 234.299 1.475 0 40 BDAB Cc1c(C(=O)O)nc2cc(Cl)ccn12 96320910 UJOUZRKWVLHGKX-UHFFFAOYSA-N 210.620 1.994 0 40 BDAB FC(F)(F)c1ncn([C@@H]2CCCNC2)n1 96511141 QVNRNQDCWQTXBA-ZCFIWIBFSA-N 220.198 1.221 0 40 BDAB CCn1cc(CN(C)C[C@@H](N)C(C)C)c(C)n1 96523754 IOVHKFXIYRLNQE-CYBMUJFWSA-N 238.379 1.627 0 40 BDAB CCN(C(=O)[C@H](C)N)[C@H]1CC[C@H](N(C)C)CC1 247973616 ICEKJABMGPCNMV-SRVKXCTJSA-N 241.379 1.055 0 40 BDAB Oc1nc(O)c2c(n1)O[C@H](C1CCCCC1)C2 257315977 VDOYKQDXSDBGJH-VIFPVBQESA-N 236.271 1.772 0 40 BDAB COC(=O)c1[nH]c(C(C)C)nc1Cl 256053033 PSSJKDNQKLMBOQ-UHFFFAOYSA-N 202.641 1.973 0 40 BDAB CCOCc1nc(-c2ncc(C)cn2)no1 273992240 VYZCVAAKXITACY-UHFFFAOYSA-N 220.232 1.372 0 40 BDAB Cn1cc(-c2scc3c2OCCO3)ccc1=O 904809330 XEZQLCZCYSANAO-UHFFFAOYSA-N 249.291 1.885 0 40 BDAB CC(C)NC(=O)c1nn(C(C)C)cc1N 685936671 OVRYTNFZRFHPEK-UHFFFAOYSA-N 210.281 1.184 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CF)C[C@H]1C(=O)O 953062962 MVEKXJPZLJTLTK-SFYZADRCSA-N 247.266 1.666 0 40 BDAB COC(=O)[C@H](C)NC(=O)N1C[C@@H](C)C[C@@H](C)C1 16021475 UFCFRJMVBFMSRQ-AEJSXWLSSA-N 242.319 1.235 0 40 BDAB C1=CCN(c2ncnc3cnccc23)CC1 1775995442 WJQUZYHHNNQCFI-UHFFFAOYSA-N 212.256 1.791 0 40 BDAB CCCCCS(=O)(=O)N(CC)C1CC1 97046159 XSZLNTGJPVRMLZ-UHFFFAOYSA-N 219.350 1.991 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCN[C@H](C)C2)c1 88059058 HDLOIYHQZXFBRS-GFCCVEGCSA-N 232.327 1.737 0 40 BDAB O=c1ccncn1Cc1cc(F)cc(F)c1 97918889 JWMSNTNEQBVEHP-UHFFFAOYSA-N 222.194 1.570 0 40 BDAB CC(C)(C)OC(=O)N1CCOC2(CC(N)C2)C1 199440462 ZGVAOJSQBHREQS-UHFFFAOYSA-N 242.319 1.114 0 40 BDAB Cc1cc(F)ccc1S(=O)(=O)NC1CC1 70249972 KHRJLSSNDMXSJZ-UHFFFAOYSA-N 229.276 1.575 0 40 BDAB CSCCNC1(C(N)=O)CCCCC1 89913371 DAHKYQABXQSYMQ-UHFFFAOYSA-N 216.350 1.127 0 40 BDAB CSCCN1CCC[C@H](Cn2ccnn2)C1 95973124 YIXSZUHOJSAXRI-NSHDSACASA-N 240.376 1.353 0 40 BDAB CCCc1noc(CN2CCSCC2)n1 23506468 RFEMXCVACOWWAW-UHFFFAOYSA-N 227.333 1.571 0 40 BDAB CC(C)(C)SCCNC(=O)c1cc(N)[nH]n1 225972519 AIHQHDHVOIKOOQ-UHFFFAOYSA-N 242.348 1.253 0 40 BDAB CN1CCC(N2CC[C@@H](c3ccn[nH]3)C2)CC1 205689712 LXZDDGAVXIVDLG-LLVKDONJSA-N 234.347 1.293 0 40 BDAB O=C(O)c1cccn1Cc1cccnc1 35431546 JJBSHDIWHGYCGS-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB in-vitro O=C(Nc1nncs1)c1cc(C2CC2)[nH]n1 30604522 BPUYWOJBVBHAFC-UHFFFAOYSA-N 235.272 1.391 0 40 BDAB COc1ccc([C@@H](CCN)N(C)C)cc1 11762387 ZWFLWOYYYOIBHR-GFCCVEGCSA-N 208.305 1.647 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@@H](C(=O)O)C1 11891260 NZNGCRSZKVBYOS-LLVKDONJSA-N 247.294 1.932 0 40 BDAB C[C@H]1C[C@@](C)(O)N(c2ccccc2)C(=O)N1 12409707 TYMFEGXFOKMCEM-JOYOIKCWSA-N 220.272 1.703 0 40 BDAB OCc1cn(Cc2cc(F)cc(F)c2)nn1 164928414 NJMIUGCXRHAZGT-UHFFFAOYSA-N 225.198 1.097 0 40 BDAB CCC[C@@H](C)NC(=O)CN(C)c1cnccn1 36393924 LGYBJRSBGCNWMZ-SNVBAGLBSA-N 236.319 1.218 0 40 BDAB O=C(CNc1cccc(F)c1)NC1CC1 20051110 GPBAXUQLHUETLF-UHFFFAOYSA-N 208.236 1.516 0 40 BDAB Cn1ccc(NC(=O)c2ccccn2)n1 24473471 JTQUAIGROAJSPV-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB Cc1ccc(CN2C(=O)C[C@@H]3NCC[C@@H]32)cc1C 2056226377 QCRGOIRCTWMCBT-KBPBESRZSA-N 244.338 1.766 0 40 BDAB Fc1ccc(N[C@H]2COC[C@H]2F)nc1 585297880 LNGVMBFRFORQTK-SFYZADRCSA-N 200.188 1.370 0 40 BDAB O=C1NCC[C@@H]1Oc1ncccc1C(F)(F)F 585654777 LTPQDDRPSKLENQ-ZETCQYMHSA-N 246.188 1.368 0 40 BDAB Cn1c(C(C)(C)C)nn(CC2CCC2)c1=O 585652002 VGJJMONYOSIBHI-UHFFFAOYSA-N 223.320 1.679 0 40 BDAB O=C(O)c1ccc(N2CCOC2=O)cc1 20213310 WGADDASEFFKJAJ-UHFFFAOYSA-N 207.185 1.341 0 40 BDAB in-vitro CCn1ncc(C(=O)CC(=O)C(F)F)c1C 100497196 FUHLZLWYIZRQOH-UHFFFAOYSA-N 230.214 1.618 0 40 BDAB COc1ccc([C@@H]2[C@@H](CO)CCN2C)cc1 101398079 BNBDNQGLPMOONQ-DGCLKSJQSA-N 221.300 1.680 0 40 BDAB in-vitro O=C(O)CCC(=O)Nc1nc(C2CC2)cs1 271859 VPHZHJHSHBGPSH-UHFFFAOYSA-N 240.284 1.824 0 40 BDAB CC[C@@H](C(=O)O)N1CCN(C2CCCC2)CC1 52062244 PJTKYGBMHJDTPZ-LBPRGKRZSA-N 240.347 1.410 0 40 BDAB Cc1ccccc1OCC(=O)NC1CC1 452011 GYTGPAXBEWXVIH-UHFFFAOYSA-N 205.257 1.652 0 40 BDAB CCOC(=O)CC[C@H]1CCCC[C@@H]1O 397576 CEAWEXPAEZFKNK-ZJUUUORDSA-N 200.278 1.881 0 40 BDAB COc1ccccc1C(=O)NC1=NCCS1 513792 RMYVZVUWXNNNGE-UHFFFAOYSA-N 236.296 1.528 0 40 BDAB Cn1c2ccccc2c2oc(CO)cc(=O)c21 1588196 HMHLJPWRMYWRAV-UHFFFAOYSA-N 229.235 1.777 0 40 BDAB CC1(C)C(C(=O)O)C(C)(C)C1C(=O)O 1681893 ZGGITAJHRNVHOF-UHFFFAOYSA-N 200.234 1.454 0 40 BDAB C=CC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C 79684727 YZZLJBVHQMIUMX-SECBINFHSA-N 225.288 1.505 0 40 BDAB CCn1ncc(C(=O)n2nc(C)cc2C)c1C 2760316 BQAWTDUKJUXHIW-UHFFFAOYSA-N 232.287 1.713 0 40 BDAB O=C(NC[C@@H]1CCOC1)c1cn2ccccc2n1 41936782 ZOCPJXDYMUMVHJ-JTQLQIEISA-N 245.282 1.101 0 40 BDAB COCCOP(=O)(N1C[C@@H]1C)N1C[C@@H]1C 4722113 ZPAOKIUSUPWWDD-MJWUMDRYSA-N 234.236 1.166 0 40 BDAB COc1ccc(-c2nc3nnc(C)n3[nH]2)cc1 6861515 LFYDAFBNLZKPNF-UHFFFAOYSA-N 229.243 1.436 0 40 BDAB C[C@@](N)(C(N)=O)c1cccc(C(F)(F)F)c1 37460087 UNGTZAKKKXQMGE-VIFPVBQESA-N 232.205 1.365 0 40 BDAB in-vitro c1ccc(-c2nnc(CN3CCOCC3)o2)cc1 24193231 HEKFDVDWNLXFRD-UHFFFAOYSA-N 245.282 1.569 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(Cl)ccn1 34937845 XQUQWBJMPBCZTN-SSDOTTSWSA-N 228.679 1.500 0 40 BDAB O=C1c2cc(Cl)ccc2O[C@]2(C(=O)O)C[C@@H]12 103702436 LHXHNRKGTMLANW-WRWORJQWSA-N 238.626 1.758 0 40 BDAB C[C@@](N)(C(=O)O)c1cccc(Br)c1 2046044 VLAAMUVAJIERNC-VIFPVBQESA-N 244.088 1.708 0 40 BDAB biogenic Cc1cc(Nc2ccnc(Cl)n2)n[nH]1 59686470 RNEUJJBEBPMWHK-UHFFFAOYSA-N 209.640 1.905 0 40 BDAB in-vitro CN(Cc1ccccc1)c1ncnc2[nH]cnc12 4032441 VUPCEIFYJONKOI-UHFFFAOYSA-N 239.282 1.989 0 40 BDAB CCn1nnc(NCc2ccc(C)cc2)n1 13896179 NZKVWMBGNPUMDF-UHFFFAOYSA-N 217.276 1.614 0 40 BDAB O=C(O)CSc1ccc(Cl)nn1 19510635 ABLVRPFWYKHVSD-UHFFFAOYSA-N 204.638 1.307 0 40 BDAB CN(Cc1ccco1)c1ncnc2c1cnn2C 14215772 ZPBDHQJVZORXDZ-UHFFFAOYSA-N 243.270 1.593 0 40 BDAB Cc1ccn(CC(=O)NC2CCCC2)c(=O)c1 71513560 JJTOWCHZEIEFNO-UHFFFAOYSA-N 234.299 1.216 0 40 BDAB CN(CCc1ccccc1)C(=O)[C@@H]1CC[C@H](N)C1 91545921 LOKZOPRYOQTDRM-KGLIPLIRSA-N 246.354 1.815 0 40 BDAB C[C@@H]1CSCCN1C[C@H](O)C(F)(F)F 69761338 GXDZTNORPWJCKB-RQJHMYQMSA-N 229.267 1.347 0 40 BDAB c1csc(Sc2ccc3nnnn3n2)c1 71893739 ICUACUWGVFIYMW-UHFFFAOYSA-N 235.297 1.732 0 40 BDAB NC(=O)[C@@H]1CCCN1CCc1cccs1 71847155 JMXPCNCHNANSMA-JTQLQIEISA-N 224.329 1.240 0 40 BDAB CC(C)[C@H]1CN(CC(C)(C)O)CCS1 72304986 CTCXRFPRZIAXCI-SNVBAGLBSA-N 217.378 1.831 0 40 BDAB Cc1noc([C@@H](C)N2CCn3ccnc3C2)n1 97201186 FUJOZAIMDCLLAY-MRVPVSSYSA-N 233.275 1.151 0 40 BDAB CC[C@@](C)(NCc1cc(F)ccc1F)C(N)=O 97015267 KKGCRFPJMCBBQC-GFCCVEGCSA-N 242.269 1.708 0 40 BDAB COC(=O)c1ccc2c(c1)OC[C@H](C)N2 84772448 YMYWHIXCWFWZEE-ZETCQYMHSA-N 207.229 1.666 0 40 BDAB O=c1[nH]nc2ccc(N3CCCCCCC3)nn12 95411895 CGYWSOZEEOQYBF-UHFFFAOYSA-N 247.302 1.188 0 40 BDAB COc1ccc(C(=O)O)cc1-c1ccn(C)n1 88613811 NNGDBMBGLMHIEX-UHFFFAOYSA-N 232.239 1.794 0 40 BDAB in-vitro COc1ccsc1C(=O)NCC(C)(C)O 85696573 IEZRMGDZCNCZIP-UHFFFAOYSA-N 229.301 1.257 0 40 BDAB COc1ccccc1CC(=O)Nc1ncnn1C 89741194 QIICUMPUPZEOFO-UHFFFAOYSA-N 246.270 1.005 0 40 BDAB CCn1cc(CNc2cc(C)n(C)n2)c(C)n1 20350960 BFFLIZMETDVIDZ-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C(NCc1ccccc1)c1cc[nH]c(=O)c1 32603964 SQJGZXYSAKJIED-UHFFFAOYSA-N 228.251 1.305 0 40 BDAB O=C(O)CN(Cc1ccncc1)C1CC1 37474578 LKOXPLSPAJZLSA-UHFFFAOYSA-N 206.245 1.131 0 40 BDAB CN1C[C@@H](N)[C@H](c2cccc(Cl)c2)C1 74150680 JTOBATWTMMBNKW-WDEREUQCSA-N 210.708 1.696 0 40 BDAB CC(=O)O[C@H]1CCN(C(=O)OC(C)(C)C)C1 39651696 IISMTBJUCUOJBU-VIFPVBQESA-N 229.276 1.559 0 40 BDAB C[C@@H]1OC=C[C@H](OCc2ccccc2)[C@@H]1O 79041995 HDSJWJXPMACIGC-WCFLWFBJSA-N 220.268 1.865 0 40 BDAB CCCC(=O)C[C@H]1OC[C@H](OC(C)=O)S1 77028242 NVOKHIMPUKEFNE-VHSXEESVSA-N 232.301 1.724 0 40 BDAB CC(C)OCc1ccc(N)cc1C(=O)O 72209172 GAQQEHUKBMXMPK-UHFFFAOYSA-N 209.245 1.892 0 40 BDAB O=c1cc(CO)[nH]cc1OCc1ccccc1F 36262164 GHPOANQPHMWTSP-UHFFFAOYSA-N 249.241 1.585 0 40 BDAB O=Cc1ccc(C(=O)N2CCC(=O)CC2)cc1 35837547 FCBQYIVLQPZRDA-UHFFFAOYSA-N 231.251 1.304 0 40 BDAB COCCNC(=O)Nc1ccc2oc(C)nc2c1 123379782 HSWPODCHYSHBQN-UHFFFAOYSA-N 249.270 1.904 0 40 BDAB COCCN1CCC[C@H](c2ccnc(C)n2)C1 72379986 FLAJKBZWZSXKHF-LBPRGKRZSA-N 235.331 1.611 0 40 BDAB Cc1ccc(OCC(=O)O[C@H]2CCOC2)cc1 78612272 PJZCUSGCMWPHOM-LBPRGKRZSA-N 236.267 1.706 0 40 BDAB CC(=O)N1CCC(c2cncn2C)CC1 72381422 IZGXRIRJMIDWQX-UHFFFAOYSA-N 207.277 1.146 0 40 BDAB COc1ccc(C(=O)O)cc1-n1cccn1 79124121 GXYGQJONEIPUJZ-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB CN(C)c1ccc([C@H]2CCCN2C=O)cn1 72212584 OFSFTDDDEPTZQK-LLVKDONJSA-N 219.288 1.441 0 40 BDAB C[C@H](N)[C@H](C)CC(=O)Nc1ccccc1 72208165 XBDKHTVRZFOLSN-ZJUUUORDSA-N 206.289 1.999 0 40 BDAB NC[C@@H]1CCC[C@@H]1NC(=O)c1ccccc1 61883019 NIJQILQTVXBQMS-RYUDHWBXSA-N 218.300 1.544 0 40 BDAB CCN1CCc2nc(=S)[nH]c(O)c2C1 49474143 BGRBYWXLHMERQS-UHFFFAOYSA-N 211.290 1.223 0 40 BDAB CC(C)Cn1cc([C@H](O)C2(CN)CCC2)cn1 85395870 QMDWJRGFFCXERV-LBPRGKRZSA-N 237.347 1.702 0 40 BDAB Cc1ccccc1C[C@H](C(=O)O)N(C)C 41215780 FWIHSERAGCAQPQ-LLVKDONJSA-N 207.273 1.552 0 40 BDAB CCCOCCOC[C@@H]1CCCNC1 42776097 JEWPDLWOAVLUQD-LLVKDONJSA-N 201.310 1.429 0 40 BDAB CCCOc1cc2ncc(C(=O)O)c(C)n2n1 225725074 FNUOURLBPVDOTK-UHFFFAOYSA-N 235.243 1.525 0 40 BDAB c1ccc(CN2CCNC[C@H]2C2CC2)cc1 82927072 BFDFGYKRCQWEQH-AWEZNQCLSA-N 216.328 1.870 0 40 BDAB Cc1nc(-n2cnnn2)ccc1Br 96529949 DMYWQZXTISGCMU-UHFFFAOYSA-N 240.064 1.128 0 40 BDAB CN(C)C(=O)[C@H]1CCCCN1c1ncccc1N 95097835 IJWPMRZYQAMKAZ-LLVKDONJSA-N 248.330 1.111 0 40 BDAB CCN1CC[C@H](N[C@@H]2CCSC2)C[C@@H]1C 95968055 KSPRLIGDOJXHNA-SDDRHHMPSA-N 228.405 1.954 0 40 BDAB C[C@@H]([C@@H](N)c1cccc(F)c1)S(C)(=O)=O 96524789 JBWUTPYLRAAHBX-OIBJUYFYSA-N 231.292 1.259 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1cccc(F)c1 96519422 ROLGSFNKIIJAEQ-GZMMTYOYSA-N 246.303 1.682 0 40 BDAB CC(=O)N1CC(c2nc(CC(C)C)no2)C1 349913645 SLKFKWMSECNTPF-UHFFFAOYSA-N 223.276 1.214 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@@H]1c1ccccc1F 256054378 WATCUMHQUXYMLA-GHMZBOCLSA-N 220.247 1.199 0 40 BDAB CC(=O)N1CCC(C)(c2cc[nH]n2)CC1 257231409 GGONDYRTFMFTPT-UHFFFAOYSA-N 207.277 1.310 0 40 BDAB O=c1c2ccoc2cnn1[C@H]1CCSC1 634628208 TVMOIFXSAWHBLM-ZETCQYMHSA-N 222.269 1.668 0 40 BDAB CCn1ccc(Cl)c(C(=O)O)c1=O 575422946 KLZGEHMZEKZNHQ-UHFFFAOYSA-N 201.609 1.220 0 40 BDAB CCn1nc(C)c(CN[C@@H]2COC(C)(C)C2)n1 585088809 BZVUOBRGWRXGDJ-JTQLQIEISA-N 238.335 1.264 0 40 BDAB O=Cc1ccnn1CCc1ccccc1 66346514 GNKMLUZRQKOBEF-UHFFFAOYSA-N 200.241 1.938 0 40 BDAB in-vitro CCCNC(=O)[C@@H](C)NCCC(C)C 34937353 BHYWYIOITLUAHY-SNVBAGLBSA-N 200.326 1.537 0 40 BDAB O=C(O)[C@H](NC1CC1)c1c(F)cccc1F 37183603 LLCVJLSDVSYPMV-SNVBAGLBSA-N 227.210 1.843 0 40 BDAB biogenic,in-vitro Cc1n[nH]cc1CN[C@@H](C)Cn1cccn1 37155858 LTJMABAOHZRTMN-VIFPVBQESA-N 219.292 1.093 0 40 BDAB O[C@H]1CCCN(Cc2cn3ccccc3n2)C1 48581125 FXXZGZDNZDDZER-LBPRGKRZSA-N 231.299 1.291 0 40 BDAB Cn1ncc2c1CCCN(C(=O)C1CCC1)C2 72398442 MTNYEIRQRLGPBJ-UHFFFAOYSA-N 233.315 1.495 0 40 BDAB COc1ccc2c(c1)-c1nc(N)ncc1C2 86244841 WBLJBZBTEJSROU-UHFFFAOYSA-N 213.240 1.639 0 40 BDAB O=C(OCCNc1ncccn1)c1ccoc1 78527360 BAWNLRLMYDDGID-UHFFFAOYSA-N 233.227 1.339 0 40 BDAB CNC(=O)NCc1cccc(N2CCOC2=O)c1 40556039 WOEIMYLYBHPPED-UHFFFAOYSA-N 249.270 1.072 0 40 BDAB COCCNC(=O)c1ccc(Cl)cc1N 20156123 SOIPMBLJFOJATP-UHFFFAOYSA-N 228.679 1.298 0 40 BDAB ClC(Cl)(Cl)COC[C@@H]1CO1 148023913 JTJWROJNUOCWRS-SCSAIBSYSA-N 205.468 1.772 0 40 BDAB CN(C)NC(=S)C(F)(F)C(F)(F)F 5599630 ANGAZJPWWNXNKS-UHFFFAOYSA-N 222.182 1.578 0 40 BDAB CCOc1ccccc1C(=O)N1CCO[C@@H](C)C1 12927504 VQOQRTQCCPPDRS-NSHDSACASA-N 249.310 1.946 0 40 BDAB CC(C)CSc1ncnc2c1nnn2C 13531686 QISYQPDYZDRCLY-UHFFFAOYSA-N 223.305 1.506 0 40 BDAB Cc1cnc(N)c(C(=O)C2CCNCC2)c1 164959932 IWQITABQOUXXJC-UHFFFAOYSA-N 219.288 1.155 0 40 BDAB CN1CCC(c2cncc(-c3ccn[nH]3)n2)CC1 205689212 BCWSZSAHQXKXTH-UHFFFAOYSA-N 243.314 1.676 0 40 BDAB CC(=O)Nc1cccc(C(=O)CCC(=O)O)c1 366930 CNGYZSNFNVKILU-UHFFFAOYSA-N 235.239 1.693 0 40 BDAB Cc1n[nH]c(C)c1C(=O)N[C@@H]1CCC[C@H]1F 585386049 PUUJHLBYUIHRHB-RKDXNWHRSA-N 225.267 1.647 0 40 BDAB CC(C)Oc1ccc(NC(=S)NN)cc1 20473175 QZCWYZZZDMZFJE-UHFFFAOYSA-N 225.317 1.634 0 40 BDAB in-vitro Cc1ccccc1[C@@H]1NCC[C@H]1C(=O)O 22204580 LIARDSWUOXKMRC-MNOVXSKESA-N 205.257 1.730 0 40 BDAB CCCNCc1ccc(-n2cncn2)c(F)c1 34652716 UABGLOSHTJFGDC-UHFFFAOYSA-N 234.278 1.906 0 40 BDAB C[C@H](NC(=O)c1cccnc1)[C@H]1CCCNC1 50162688 GIGYHFREGREKMT-QWRGUYRKSA-N 233.315 1.200 0 40 BDAB COc1ccc(C(F)(F)C(=O)O)cc1 20213089 AVTZQAFEAUPCKL-UHFFFAOYSA-N 202.156 1.872 0 40 BDAB in-vitro Cc1ccc(NC(=O)N[C@H](C)CO)cc1F 40526073 ONARABRJRRBWJE-MRVPVSSYSA-N 226.251 1.636 0 40 BDAB CC(=O)N1c2ccccc2N(C)C(=O)C1(C)C 238008 UOTKUOBLNAOVQW-UHFFFAOYSA-N 232.283 1.795 0 40 BDAB Cc1cccc([C@@H]2N[C@@H](C(=O)O)CS2)c1 240224 DGIGORABYWFPSU-NXEZZACHSA-N 223.297 1.783 0 40 BDAB O[C@@H](COc1ccccc1)CN1CCCCC1 37904 QPMPQYGUAKDGAE-CYBMUJFWSA-N 235.327 1.912 0 40 BDAB in-vitro Cc1cc(Br)c(O)c(CO)c1 391738 PQNNGCLGAJSAEZ-UHFFFAOYSA-N 217.062 1.955 0 40 BDAB Cc1ccc(NCC(=O)NC2CC2)cc1F 8747760 XAZYSNPQDHXGTC-UHFFFAOYSA-N 222.263 1.825 0 40 BDAB CCn1cc(C(=O)Nc2cc(C)on2)c(C)n1 1002652 FXHKXIYCTCUOOT-UHFFFAOYSA-N 234.259 1.760 0 40 BDAB CC[C@H](CO)NCc1ccc2c(c1)CCCN2 1599836 HZVGUDISFBCCJY-CYBMUJFWSA-N 234.343 1.905 0 40 BDAB O=C(O)[C@H](O)c1cccc2ccccc12 1678879 AXSZGQWPAAHKDH-LLVKDONJSA-N 202.209 1.958 0 40 BDAB CCCNC(=O)COC(=O)c1cccs1 3307862 XBDYNHFGRPSAGL-UHFFFAOYSA-N 227.285 1.431 0 40 BDAB CC(=O)Nc1nc2cc3c(cc2s1)OCO3 4325728 GHHCOWNHIDMODL-UHFFFAOYSA-N 236.252 1.983 0 40 BDAB Cc1cc(C(=O)N2CCOCC2)c(C)n1C 8052103 ZRUYHPXJISKRLM-UHFFFAOYSA-N 222.288 1.114 0 40 BDAB O=C(O)CSc1ncc2ccsc2n1 102294371 PTQQAWSNHPTOMW-UHFFFAOYSA-N 226.282 1.868 0 40 BDAB C[C@@H]1Cc2ccccc2N1c1ncnc(N)n1 20572566 AAYRCDLFFUPNTG-MRVPVSSYSA-N 227.271 1.537 0 40 BDAB CC(C)C[C@@H](N)C(=O)N[C@H](C)c1ccco1 35738305 QVDMUXFZYUXPLN-NXEZZACHSA-N 224.304 1.830 0 40 BDAB CC(C)Cc1nc(Cl)nn1-c1ncccn1 22125963 PQJVVBXXZWMGTK-UHFFFAOYSA-N 237.694 1.909 0 40 BDAB CC(=O)N1N=C(c2snnc2C)OC1(C)C 111919465 KPNKJXXPYDTYAN-UHFFFAOYSA-N 240.288 1.123 0 40 BDAB CSc1nc2sccc2c(=O)n1C 58441637 ZDHTUQQKMRZCEY-UHFFFAOYSA-N 212.299 1.717 0 40 BDAB Cc1ccc(SCC2=NNC(=O)C2)cc1 100127862 FZEBKODMKOLCMK-UHFFFAOYSA-N 220.297 1.963 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)c1cc(C2CC2)[nH]n1 45450023 KCVLDHCBPVOYAN-DTWKUNHWSA-N 249.314 1.537 0 40 BDAB COc1cccc(N2CC[C@H](C(=O)O)C2)c1 20357897 GEFRORDDQSAJJS-VIFPVBQESA-N 221.256 1.606 0 40 BDAB CC/C=C(\C)C(=O)N1C[C@@H](C)O[C@H](C)C1 46041411 NTAFETGROPCYIX-WHTZOINASA-N 211.305 1.979 0 40 BDAB CCCCC1N2CC3(C)CN1CC(C)(C2)C3=O 19322913 GXZNHXURDCSUGY-UHFFFAOYSA-N 236.359 1.729 0 40 BDAB COCCNC(=O)C1(c2ccc(F)cc2)CC1 38716656 BAYUHEWSGKZMEI-UHFFFAOYSA-N 237.274 1.620 0 40 BDAB CC(C)c1c(O)nc2n(c1=O)CCCS2 9190175 LOBIJOACXURRLP-UHFFFAOYSA-N 226.301 1.568 0 40 BDAB Brc1cnn(C[C@H]2CCOC2)c1 49690137 XURPRHUVCCDDGF-SSDOTTSWSA-N 231.093 1.682 0 40 BDAB in-vitro CCC(=O)Nc1ccc(CC(=O)NC)cc1 13716937 RUXZNVQSGZRVHG-UHFFFAOYSA-N 220.272 1.324 0 40 BDAB FC(F)(F)c1cc([C@@H]2CCCN2)n[nH]1 19686276 HYUDUPKYCBZLTI-YFKPBYRVSA-N 205.183 1.853 0 40 BDAB O=C(Nc1nccs1)c1ccc(CO)cc1 6938747 XEINFPCRRVYVAZ-UHFFFAOYSA-N 234.280 1.888 0 40 BDAB CCc1nc2n(n1)[C@H](O)c1cc(N)ccc1S2 4999103 WZKPDXVIKLRBHM-SNVBAGLBSA-N 248.311 1.427 0 40 BDAB NCCn1cc(Br)c(C2CC2)n1 20313059 HLVCFHGPKPMUIE-UHFFFAOYSA-N 230.109 1.482 0 40 BDAB O=C(O)c1cccnc1NCc1ccccn1 19845180 OAJOFQWUVNOBFJ-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB Cc1cc(CNC(=O)[C@@H]2CCCN2)c(C)s1 96425327 SMKPBBJJDGDJAM-NSHDSACASA-N 238.356 1.733 0 40 BDAB COC(=O)CCC(=O)N[C@@H]1CCCC[C@H]1C 69416647 RQMCHDSJEPAGLI-NXEZZACHSA-N 227.304 1.635 0 40 BDAB C[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 69666735 OBNFCODUQJBMBP-NSHDSACASA-N 246.376 1.449 0 40 BDAB O=C(O)CCSc1nncn1-c1ccccc1 8715442 QHGFMLPJDMCKDL-UHFFFAOYSA-N 249.295 1.834 0 40 BDAB CC(C)(C)[C@H](O)CCNC(=O)c1ccco1 72242665 CPWVRIRGOZDTAA-SNVBAGLBSA-N 225.288 1.807 0 40 BDAB CCOC(=O)c1ccc(CN(C)CCNC)o1 97162675 MNEZTHKGKRGNOH-UHFFFAOYSA-N 240.303 1.108 0 40 BDAB C[C@H](N[C@H](CO)Cc1ccccc1)C(C)(C)O 87818707 PTLAKGDQDRLRSN-AAEUAGOBSA-N 237.343 1.339 0 40 BDAB O[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21 112992877 QVQHJPYWCKXTFP-MGPQQGTHSA-N 217.312 1.889 0 40 BDAB COc1ccccc1/C=C/C(=O)NCCC(=O)O 36966736 NMJOTWACKPISFM-VOTSOKGWSA-N 249.266 1.299 0 40 BDAB NCc1ccc(C[C@@H]2CNC(=O)OC2)s1 218692073 MTNYMQARKRPCGG-SSDOTTSWSA-N 226.301 1.105 0 40 BDAB Cc1ccc(N)c(N2CCN(C)CC2)c1 79382634 MBNWZYVKPAQESH-UHFFFAOYSA-N 205.305 1.329 0 40 BDAB C=CC(=O)N1CCC[C@@H]1c1cccnc1 36335048 UEGXAZAULUPOHX-LLVKDONJSA-N 202.257 1.931 0 40 BDAB Cc1nn(C)cc1CNCCCOC(C)C 125926461 ZVAPRXPYJGITCU-UHFFFAOYSA-N 225.336 1.633 0 40 BDAB C[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)CCCO1 61920200 GBJUGRJCSKLNMQ-DGCLKSJQSA-N 248.326 1.324 0 40 BDAB COC(=O)[C@@H]1NC(C)(C)SC1(C)C 72220531 FKPXZBPRPONMJQ-LURJTMIESA-N 203.307 1.379 0 40 BDAB C[C@H](C(=O)O)n1ncc(=O)c2ccccc21 72221047 XLQVCWLIEYIBLN-SSDOTTSWSA-N 218.212 1.042 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)N1CCOCC1 131036508 GUNBFPLQTLIYDK-LLVKDONJSA-N 246.310 1.890 0 40 BDAB CC(C)OCCS(=O)(=O)c1cccs1 83026199 NBUUXNIJSITQJU-UHFFFAOYSA-N 234.342 1.947 0 40 BDAB COC(=O)c1cnn(-c2ccc(C)c(F)c2)c1N 85397801 ITTADMVYSKTHQY-UHFFFAOYSA-N 249.245 1.689 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)c1cc(Cl)c[nH]1 89938359 QEYZADZFQDCIJQ-QMMMGPOBSA-N 241.722 1.444 0 40 BDAB C[C@@H]1[C@@H](CN)CCN1C(=O)OC(C)(C)C 82370861 ZEGUGBZHMDGDJD-RKDXNWHRSA-N 214.309 1.591 0 40 BDAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)O 40909423 MQIHTDUOPBTTMT-UHFFFAOYSA-N 239.246 1.348 0 40 BDAB O=C(O)c1cnn2c1N[C@@H](c1ccc(F)cc1)C2 96530299 HQZXIUPTNNEBJP-SNVBAGLBSA-N 247.229 1.887 0 40 BDAB CCN(CCNc1nc(C)cc(C)n1)C1CC1 96458985 JWRLFMNDBFZXFR-UHFFFAOYSA-N 234.347 1.990 0 40 BDAB CS(=O)(=O)N[C@H]1C[C@H]1C1CCCCC1 98013655 FIPYXIQSLFWTDU-UWVGGRQHSA-N 217.334 1.504 0 40 BDAB FC(F)(F)c1ccc(C2CNC2)nc1 91362217 VTOMIJLPOWJWGB-UHFFFAOYSA-N 202.179 1.787 0 40 BDAB O=C1CC[C@]2(c3ccc(F)cc3)NCCN12 95019770 QFFZXZBXTGNKBC-LBPRGKRZSA-N 220.247 1.204 0 40 BDAB CC(C)CSCCCN1CCNC(=O)CC1 95433756 UVMXTWLXSISYAR-UHFFFAOYSA-N 244.404 1.588 0 40 BDAB CCOc1cc(Nc2c[nH]nc2C)ncn1 97096754 HZQPRFAFLKYDMO-UHFFFAOYSA-N 219.248 1.650 0 40 BDAB C[S@@](=O)c1nncn1CC1CCCCCC1 97376161 DRSYCNKPQWPDNA-INIZCTEOSA-N 241.360 1.986 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2[C@H]3C[C@H]1C(=O)[C@@H]23 242687912 VAEYNUJPFKNHKN-SYHAXYEDSA-N 223.272 1.345 0 40 BDAB Cn1ncc2cc(C(=O)NC(C)(C)C)cnc21 530621721 ZNZBPEQSAHHQBV-UHFFFAOYSA-N 232.287 1.497 0 40 BDAB CC(C)C[C@H](CO)N(C)C(=O)c1ccsn1 294950283 IZLVQIAYAOVKNJ-SECBINFHSA-N 242.344 1.622 0 40 BDAB CC(C)CNC(=O)c1cc(N)nn1C(C)C 685936501 BUZYSBJRJJVOSF-UHFFFAOYSA-N 224.308 1.432 0 40 BDAB O=C(NCCCO)Nc1ccc(F)c(Cl)c1 71185596 IORPLFPABQWSBK-UHFFFAOYSA-N 246.669 1.983 0 40 BDAB Cc1ncc(C(=O)O)n1-c1ccccc1 71790280 HNNQOUCTXKEOOY-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro CCS(=O)(=O)CC(=O)Nc1cccc(F)c1 46138055 QKLLLOFXRBAXDC-UHFFFAOYSA-N 245.275 1.199 0 40 BDAB CC(C)N(C)CCNC(=N)Nc1ccccc1 54108812 GLWOMKQJPDRFNQ-UHFFFAOYSA-N 234.347 1.963 0 40 BDAB NC(=O)[C@]12CCC[C@@H]1CN(Cc1ccccc1)C2 1888843508 GOTGZRRKJNIMAS-HIFRSBDPSA-N 244.338 1.774 0 40 BDAB Fc1cncnc1OC1C[C@@H]2CC[C@H](C1)N2 1776009232 WLRURSIBPKRKRS-JVHMLUBASA-N 223.251 1.278 0 40 BDAB CCc1nsc(N2CCO[C@H](C)C2)n1 80766538 IZMJXYGSAXGXSX-SSDOTTSWSA-N 213.306 1.326 0 40 BDAB Nc1ccc(C(=O)c2ccc(N)c(O)c2)cc1O 312064 QLRMWXKBIDRYEQ-UHFFFAOYSA-N 244.250 1.493 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](CO)C(C)(C)C1 198802230 DPRJTCSPEYESEV-VIFPVBQESA-N 229.320 1.872 0 40 BDAB Cc1ccccc1C[C@@H](C)NCc1ncnn1C 96478850 HHWDVZTYFUGVQF-GFCCVEGCSA-N 244.342 1.844 0 40 BDAB CC(C)(C)NC[C@@H](O)c1ccc(O)cc1 2040370 JOGFUYPGDLRKHD-LLVKDONJSA-N 209.289 1.814 0 40 BDAB in-vitro CC(C)n1cc(C(=O)N2CCCC2)c(N)n1 1548919007 BJCPYSJXRKUHCA-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB CC(C)(C)OC(=O)N1CCC(N)(CCN)CC1 142703454 FEBXDKKNYMKCQQ-UHFFFAOYSA-N 243.351 1.064 0 40 BDAB C[C@H]1C(=O)O[C@@H](C(Cl)(Cl)Cl)N1C 5808404 MXPCYMUHJPBPQQ-UCORVYFPSA-N 232.494 1.560 0 40 BDAB CCc1sc(C(=O)NCC(=O)O)cc1C 12804094 SVYFGWDSLMBOCV-UHFFFAOYSA-N 227.285 1.433 0 40 BDAB CC(=O)c1cnc(NC[C@H]2CCCO2)nc1C 14607467 CJNSNNHJZYOYLE-SNVBAGLBSA-N 235.287 1.579 0 40 BDAB COC(=O)CC(=O)Cc1ccc(F)cc1F 15443407 BYQBOQLUMFTYSC-UHFFFAOYSA-N 228.194 1.640 0 40 BDAB CN(C)c1ncc(C(=O)O)cc1Cl 19845323 YGQGAKVXUXMDDO-UHFFFAOYSA-N 200.625 1.499 0 40 BDAB C/C=C(/C)C(=O)N1CCC[C@H]([C@H](C)N)C1 156541576 YSCOJTNVPYCWEG-XXLCQIKASA-N 210.321 1.538 0 40 BDAB OCCc1c[nH]c2ccc(Cn3cncn3)cc12 2513727 WXWBRTKSGCYLQS-UHFFFAOYSA-N 242.282 1.343 0 40 BDAB in-vitro C/C=C/C/C=C/CCC(=O)[C@H]1O[C@@H]1C(N)=O 4521306 GVEZIHKRYBHEFX-AODKXKHOSA-N 223.272 1.111 0 40 BDAB biogenic,in-vitro Nc1cc(-c2ccccc2)nn1CC(=O)O 16769949 WNFHTBGHJPWRNB-UHFFFAOYSA-N 217.228 1.217 0 40 BDAB in-vitro COc1ccc(C(=O)Nc2cnccn2)cc1 6843354 YCHLASYVAZRESU-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB N[C@@H](Cc1cccc2c1CCCC2)C(=O)O 5770733 PYPAGNLVLUPZIG-LBPRGKRZSA-N 219.284 1.520 0 40 BDAB O=C(Nc1cccc(Cl)c1)Nc1nnn[nH]1 6331184 NXSGVMPBWHRIPY-UHFFFAOYSA-N 238.638 1.497 0 40 BDAB CC(C)N(CC(N)=O)Cc1nc2ccccc2o1 31345682 DRVQWGVOUVVZPP-UHFFFAOYSA-N 247.298 1.524 0 40 BDAB CCN(CC)C(=O)N1CC[S@@](=O)C(C)(C)C1 95417533 RHIWFLRSCVXUES-INIZCTEOSA-N 246.376 1.291 0 40 BDAB CCNS(=O)(=O)c1cc(OC)c(C)cc1C 32601688 JQNZGBSLMXHDCW-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB C=CC(=O)NC[C@@H](C)CN1CCCCC1 38042119 NZCAVAPDEAQQAU-LLVKDONJSA-N 210.321 1.411 0 40 BDAB CCn1ccn(-c2ccc(C)cc2C)c(=O)c1=O 2086938260 CLIPAUWNCAEITC-UHFFFAOYSA-N 244.294 1.636 0 40 BDAB Cn1nc(C2CCC2)n(CC2CC2)c1=O 585650521 ABIOHJYMXIHSDD-UHFFFAOYSA-N 207.277 1.259 0 40 BDAB COc1ccc2[nH]c3c(c2c1)C[C@@H](N)CC3 13745611 ZQOUZQXHFNHWPT-QMMMGPOBSA-N 216.284 1.993 0 40 BDAB O=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1 22059407 KXGHAWOYZKFFPG-QMMMGPOBSA-N 225.244 1.720 0 40 BDAB in-vitro CCC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1 26441889 IIHJCVZFCRTWOU-UHFFFAOYSA-N 245.234 1.431 0 40 BDAB COc1ccc2c(c1OC)C(=O)O[C@H]2OC 63942 LQKGJNWATGCZSR-LLVKDONJSA-N 224.212 1.519 0 40 BDAB CC1(C)C(N)=[N+]([O-])[C@H](c2ccccc2)N1O 158379 RZSCVUDLXDGXGQ-VIFPVBQESA-N 221.260 1.036 0 40 BDAB CN(C)c1nccc(-c2cccc(C(=O)O)c2)n1 20442564 AWTFZWNIBPYPIA-UHFFFAOYSA-N 243.266 1.908 0 40 BDAB COC(=O)c1cccc2c1c(C=O)cn2C 11919630 AICKYZOVKLTAFW-UHFFFAOYSA-N 217.224 1.777 0 40 BDAB biogenic,in-vitro COc1ccc2c(-n3ccnc3)ncnc2c1 41474866 OCWSXBVUCLCILK-UHFFFAOYSA-N 226.239 1.824 0 40 BDAB Cc1ccc(NC(=O)c2nc[nH]c2N)cc1 1414531 USLDLZIORNDKHH-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB c1cc2c(c(OCC3=NCCN3)c1)CCC2 1668970 SVVDDHVVPCOPQI-UHFFFAOYSA-N 216.284 1.556 0 40 BDAB OCCSCCCCCSCCO 1706208 OUUXMGPVGBYKHB-UHFFFAOYSA-N 224.391 1.608 0 40 BDAB CSc1nc(C2CC2)nc(C)c1C(N)=O 78965114 NRSYNBFSJCBKDJ-UHFFFAOYSA-N 223.301 1.483 0 40 BDAB COC(=O)[C@@]1(N)CCc2cc(OC)ccc2C1 2527130 SYPVNCVANKJJSI-CYBMUJFWSA-N 235.283 1.054 0 40 BDAB Cn1ncc(Cl)c1C(=O)Nc1nccs1 2806716 NELDDJQPUBCYQF-UHFFFAOYSA-N 242.691 1.782 0 40 BDAB CCn1nccc1CNCc1cn(C)nc1C 20349861 MZLQCPYWQUTBTO-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB OCC(CO)c1ccnc2ccccc12 1027365 FUCGYYINVRESBI-UHFFFAOYSA-N 203.241 1.303 0 40 BDAB OC[C@@H]1CNC[C@H]1c1ccccc1Cl 105639303 MGNQLOJYBBCILH-WCBMZHEXSA-N 211.692 1.635 0 40 BDAB CC(=O)N[C@]1(CO)C[C@@H](C)CC(C)(C)C1 97138408 MSSBSHZAPCGWSU-JOYOIKCWSA-N 213.321 1.700 0 40 BDAB Cc1nnsc1S(=O)(=O)C(C)(C)C 1385590 BHCCZAMITXZGFK-UHFFFAOYSA-N 220.319 1.419 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)Nc1cn[nH]c1 35237629 IJGIABORTQQJOO-VIFPVBQESA-N 231.255 1.816 0 40 BDAB CC(C)(C)OC(=O)Nc1cnc(CN)cn1 26522381 RPXRWQLSUYIKRJ-UHFFFAOYSA-N 224.264 1.282 0 40 BDAB in-vitro CC(C)CN1C(=O)C[C@@H](N)[C@@H]1c1cccnc1 62209890 MZVMWXNKEYQFOP-YPMHNXCESA-N 233.315 1.338 0 40 BDAB C[C@H](NC(=O)[C@@H]1C[C@H]1C)c1ccccn1 28781529 DRURUCBMSHYDPG-KXUCPTDWSA-N 204.273 1.915 0 40 BDAB COC(=O)CC(=O)CCNC(=O)OC(C)(C)C 59340677 VVNVQQGRRYDFEP-UHFFFAOYSA-N 245.275 1.033 0 40 BDAB in-vitro COc1cccc(CNCCCO)c1OC 2566354 UORGOETVDFBNAN-UHFFFAOYSA-N 225.288 1.176 0 40 BDAB C[C@@H](C(=O)NCCc1ccsc1)n1cccn1 46242554 CSLKTUACQOJPLF-JTQLQIEISA-N 249.339 1.865 0 40 BDAB CN(CCC(=O)O)C1Cc2ccccc2C1 82717654 UUUNHRNGDSLJKQ-UHFFFAOYSA-N 219.284 1.560 0 40 BDAB CCN(CC)CCOc1cc(N)ccc1OC 19260899 ZMJOPFJGFAZEDG-UHFFFAOYSA-N 238.331 1.998 0 40 BDAB CN[C@H](CO)c1cccc(Br)c1 38121284 IKMBDPPXZXBHLG-SECBINFHSA-N 230.105 1.702 0 40 BDAB in-vitro CCOC(=O)c1noc(-c2ccccn2)n1 71047673 LGYJQJBAKOHQOW-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB CO[C@@H](C)C(=O)NC[C@H]1CCCN(C(C)C)C1 63710939 OXFSHDDBIXOQGC-NWDGAFQWSA-N 242.363 1.258 0 40 BDAB COC(=O)c1cn2ccc(Cl)cc2n1 64370010 RDVABTIPHRWJSV-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB O=C(O)CCCN1Cc2ccccc2C1=O 13729436 VZHAWKBRFXIGPG-UHFFFAOYSA-N 219.240 1.507 0 40 BDAB CN1CCN(c2ncccc2C2=NCCC2)CC1 72216563 OFHHFTJEQJILLS-UHFFFAOYSA-N 244.342 1.416 0 40 BDAB Nc1ccc2[nH]c(CCC(=O)O)nc2c1 5448562 XBFRVNBBCXFFBI-UHFFFAOYSA-N 205.217 1.162 0 40 BDAB CC(=O)Nc1ccc(OCc2nnc(C)o2)cc1 7736073 KBMUAXVBZFAVSV-UHFFFAOYSA-N 247.254 1.915 0 40 BDAB Cc1ccc(O)c(CN[C@@H](C)Cn2cccn2)n1 69351383 UOVKMMSFNCXCAL-NSHDSACASA-N 246.314 1.470 0 40 BDAB CCCCCNC(=O)N1CCC[C@H]1CO 69699688 PXDZLBCTLFVOML-JTQLQIEISA-N 214.309 1.343 0 40 BDAB CONC(=O)c1ccc(N2CCCC2=O)cc1 17821641 QZAAEJXZRQYACM-UHFFFAOYSA-N 234.255 1.105 0 40 BDAB OCCc1cnn(Cc2ccc(F)cc2F)c1 95939582 MDCUIFAFWLJTCN-UHFFFAOYSA-N 238.237 1.744 0 40 BDAB c1ccc(-c2cn(C3CCNCC3)nn2)cc1 95932576 WTCMESPAAKAPTI-UHFFFAOYSA-N 228.299 1.870 0 40 BDAB Cc1cc(N2CC[C@H](C(=O)O)C2)nc(C)n1 62133125 LRANHKLTPOULKJ-VIFPVBQESA-N 221.260 1.004 0 40 BDAB C[C@H]1CCCN(C(=O)CN2CCCCC2=O)C1 74695819 ANCSAPXUMJWKHQ-NSHDSACASA-N 238.331 1.257 0 40 BDAB COCCCNC(=O)c1ccc(N)c(C)c1 20195109 OSLDGNSYKXXHNT-UHFFFAOYSA-N 222.288 1.344 0 40 BDAB Cc1ccc(OCC(=O)N(C)C)cc1N 62702011 OREQGUSQVGWXNB-UHFFFAOYSA-N 208.261 1.044 0 40 BDAB COc1cc(OC)cc([C@@H]2C[C@@H]2C(=O)O)c1 37380956 BQGQEHIDCZMYBA-QWRGUYRKSA-N 222.240 1.892 0 40 BDAB CN[C@@H](CO)c1ccc(OC(F)(F)F)cc1 38121251 UNYVLNYMQQMEHA-VIFPVBQESA-N 235.205 1.838 0 40 BDAB C[C@@H](N)C(=O)N1CCC[C@H]2CCCC[C@@H]21 36827044 YGQOSTJHICZNQM-MXWKQRLJSA-N 210.321 1.515 0 40 BDAB Cn1cccc1C(=O)NC1(c2ncon2)CCC1 1529137716 QTHHIWTWVLOOSA-UHFFFAOYSA-N 246.270 1.217 0 40 BDAB CC(C)N1CCC[C@H](c2cc(CCO)[nH]n2)C1 72381383 UKCXFCRMNMARLP-NSHDSACASA-N 237.347 1.532 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)cnc2=O)c(C)c1 217677440 IYQPSMWBKDPKKC-UHFFFAOYSA-N 244.250 1.548 0 40 BDAB Cc1cc(N)ccc1Sc1nncn1N 70462270 NNCBPDDWZNMGOW-UHFFFAOYSA-N 221.289 1.034 0 40 BDAB O=C(O)c1ccc(NS(=O)(=O)C2CC2)cc1 38478423 KMXLHGRCBULTPB-UHFFFAOYSA-N 241.268 1.289 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@H]2CN)cc1 216408948 UTTGTIYNDWGBEC-OLZOCXBDSA-N 204.317 1.599 0 40 BDAB NCc1c2c(c(-c3ccccc3)[nH]c1=O)CCC2 217545853 KOHLGEUDMGCUEX-UHFFFAOYSA-N 240.306 1.989 0 40 BDAB CCOc1ccc([C@H]2CCCN2C=O)cn1 72211767 ZPEAUSCGRUBHLQ-LLVKDONJSA-N 220.272 1.774 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1F 217668093 VWHZWDWGOAOBKG-MNOVXSKESA-N 237.274 1.644 0 40 BDAB CC(C)N(CC(=O)O)[C@H](C)c1ccccn1 79421869 TZCLMNJGAVZWCN-SNVBAGLBSA-N 222.288 1.938 0 40 BDAB COCC(=O)NCCc1ccc(C)c(OC)c1 78145473 XLXMRBLKLLPYPZ-UHFFFAOYSA-N 237.299 1.309 0 40 BDAB CCc1ccc(NC(=O)N/C=C/C(=O)O)cc1 222695491 ZWJPRMIZJDMZQZ-BQYQJAHWSA-N 234.255 1.969 0 40 BDAB COc1ncccc1NC(=O)c1ccncc1 48324538 IACZVYNOJPTPAM-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB c1ccc(OCCOC[C@H]2CCNC2)cc1 42771589 IOOPBHSXPALJNZ-LBPRGKRZSA-N 221.300 1.692 0 40 BDAB COc1c(F)cc([C@H](C)NN)cc1F 199536146 AKLFJUATDGIZNA-YFKPBYRVSA-N 202.204 1.498 0 40 BDAB N[C@@H](c1ccc(Cl)cc1)c1ncn[nH]1 83746170 JGXXNPGLAMJPTK-QMMMGPOBSA-N 208.652 1.506 0 40 BDAB CC(C)N1CC[C@H](S[C@@H]2CCO[C@@H]2C)C1=O 195545494 KUPPAURVHJWCIB-MXWKQRLJSA-N 243.372 1.906 0 40 BDAB CC(C)OC(=O)CC[C@H](N)c1cccnc1 225523402 OQWLANMBNVXZFM-NSHDSACASA-N 222.288 1.813 0 40 BDAB COC[C@H]1CN(CC2CC2)Cc2cn(C)nc21 96059821 ZNSVCIBWJJIJLQ-GFCCVEGCSA-N 235.331 1.376 0 40 BDAB C[C@@H]([C@H](O)c1ccc(Cl)cc1)S(C)(=O)=O 96519328 DZIDQDNDLSZXMN-XVKPBYJWSA-N 248.731 1.807 0 40 BDAB CCOc1cccc(C(=O)C(=O)OC)c1 95729585 DYJGQFNTJBEEIA-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB CCNC(=O)NCc1cc(C2CC2)n(C)n1 96099371 GEJXTIOKRBWCRV-UHFFFAOYSA-N 222.292 1.117 0 40 BDAB CC(C)C(=O)N1CC(c2ncn3ccccc23)C1 96260728 BGQCPARDCOREQG-UHFFFAOYSA-N 243.310 1.916 0 40 BDAB C[C@H]1CC(OC(=O)[C@H]2COCCO2)C[C@H](C)C1 245281336 ASXFIBXAWBATJR-CKYFFXLPSA-N 242.315 1.770 0 40 BDAB CCCN1CCC(CN2CCOCC2)CC1 51959982 YGXVKONARHNCHS-UHFFFAOYSA-N 226.364 1.441 0 40 BDAB c1n[nH]cc1-c1cnc(C[C@@H]2CCCNC2)cn1 257254674 KEEUDMZQUZKBFX-JTQLQIEISA-N 243.314 1.409 0 40 BDAB c1cnc(-c2cn[nH]c2)c(C[C@H]2CCNC2)n1 257207399 BHONPDHTMHDQOT-SECBINFHSA-N 229.287 1.019 0 40 BDAB O=c1c2ccccc2c(O)nn1[C@@H]1CCSC1 634627896 MTJMITZAQVRWBK-MRVPVSSYSA-N 248.307 1.780 0 40 BDAB COC(=O)c1nc(-c2ccccc2)oc1NN 95618474 IQEGWPBPROBARH-UHFFFAOYSA-N 233.227 1.414 0 40 BDAB CCOC1CC2(C1)C[C@H]2C(=O)N1CCCO1 867317730 SYRYTRDIIATVKU-YZRBJQDESA-N 225.288 1.356 0 40 BDAB O=C(N[C@@H]1CC12CCC2)c1cncs1 874779539 FVCRSCCGNPUWLC-MRVPVSSYSA-N 208.286 1.816 0 40 BDAB Cc1cnn(-c2cc(N(C)C)ncn2)c1 1775965811 IXJDKNCUTVVLAR-UHFFFAOYSA-N 203.249 1.037 0 40 BDAB COC(=O)c1cc2[nH]cnc2c(Cl)n1 89203095 DLAMTKJXRSPRTH-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB NCC(=O)c1cc(F)cc(Br)c1 59454260 XVUCPPPAXFMIPS-UHFFFAOYSA-N 232.052 1.730 0 40 BDAB O[C@H]1COCCN(Cc2ccccc2F)C1 85435999 UTTYSGYIXCUYOS-LLVKDONJSA-N 225.263 1.019 0 40 BDAB CN(CCN1CCCC1=O)C[C@H]1CC=CCC1 93320199 SPSPQDBTOGRXHK-ZDUSSCGKSA-N 236.359 1.897 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)C[C@@H]1F 606301391 SBWZFGAKGSRORE-GJMOJQLCSA-N 247.266 1.712 0 40 BDAB Cc1ccc(S(=O)(=O)C2(N)CC2)cc1 238493779 GMJWZGSKDFVRPT-UHFFFAOYSA-N 211.286 1.218 0 40 BDAB CCN(CC)c1ncc(C(=O)O)c(C)n1 11729726 FOGVIBZSDIFMGP-UHFFFAOYSA-N 209.249 1.329 0 40 BDAB COc1ccc(C(F)(F)[C@@H](O)C(=O)O)cc1 4334625 ILHZBDNSEQAZCX-QMMMGPOBSA-N 232.182 1.233 0 40 BDAB C[C@@H]1[C@H](N)C[C@@]12CCN(C(=O)OC(C)(C)C)C2 575447736 OZBPPLSPNITORM-GIPNMCIBSA-N 240.347 1.981 0 40 BDAB Cc1cc2c(N3CC(C(F)F)C3)nccn2n1 575606186 DMNZSHARAWEGDB-UHFFFAOYSA-N 238.241 1.739 0 40 BDAB CN1CCC(CC(=O)NC(C)(C)C)CC1 74920969 FMORRSJATPYFTA-UHFFFAOYSA-N 212.337 1.633 0 40 BDAB COCc1ncn2c1CN(C(C)C)CCC2 2055713354 DQCMIMNKQGHSEU-UHFFFAOYSA-N 223.320 1.644 0 40 BDAB CCOc1ccc(N)cc1C(=O)NCCOC 20155791 XYUMWGRJZONBTR-UHFFFAOYSA-N 238.287 1.044 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)C[C@@H]12 100458977 VWXMXVVMJQHITP-HQJQHLMTSA-N 227.260 1.471 0 40 BDAB CNC(=O)[C@@H](C)Oc1ccc(F)cc1F 32741798 NOCBZJAQVXASOB-ZCFIWIBFSA-N 215.199 1.478 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@H]1CCC(=O)O 100001572 WQZAQXPOIZJOJL-NSHDSACASA-N 246.266 1.890 0 40 BDAB CC(C)N(C)S(=O)(=O)N(C)Cc1ccco1 40527984 HZACGNVAAXFVBP-UHFFFAOYSA-N 246.332 1.296 0 40 BDAB CC(C)[C@@H](N)c1nc(-c2ccncc2)no1 20549155 SSBOSRNJRZXAPR-SECBINFHSA-N 218.260 1.787 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)NCCC(=O)Nc1cccnc1 32647265 GAJPDZLOFVTUTN-KOLCDFICSA-N 247.298 1.182 0 40 BDAB Cc1cccc(C(=O)N2CCO[C@@H](CN)C2)c1C 41161802 MCEPJQVTXBSGCX-LBPRGKRZSA-N 248.326 1.103 0 40 BDAB O=C(Nc1nccs1)c1ccncc1 166310 IMBZIBAGEKPGDH-UHFFFAOYSA-N 205.242 1.790 0 40 BDAB CCOC(=O)Cn1nc(C)c2ccccc2c1=O 188640 DKGGOUQVDNNLFW-UHFFFAOYSA-N 246.266 1.268 0 40 BDAB CCn1c(C)nc2c(N)cccc2c1=O 1653194 XQVPTDDPYURGLK-UHFFFAOYSA-N 203.245 1.307 0 40 BDAB O=C(O)C1(c2cccs2)CCOCC1 12370705 VWYOZQWRYINSBP-UHFFFAOYSA-N 212.270 1.881 0 40 BDAB CSc1nc(C=O)nc(SC)n1 1699989 XDIRRITVIWKVDB-UHFFFAOYSA-N 201.276 1.128 0 40 BDAB CC[C@H]1SC(CC)(CC)C(=O)NC1=O 2035592 PORRHAZSDCFNQI-SSDOTTSWSA-N 215.318 1.713 0 40 BDAB Cc1ccc2c(c1)[C@@](O)(C(F)(F)F)C(=O)O2 2066526 SNYNOWJFHREDET-VIFPVBQESA-N 232.157 1.664 0 40 BDAB O=C1[C@@H]2CCCCN2C(=S)N1C1CC1 33435916 XDNZOBQBXZKXPC-QMMMGPOBSA-N 210.302 1.130 0 40 BDAB Nc1ccn(Cc2cccc(C(=O)O)c2)n1 2537427 UOJRNNDCMGKICB-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB C/C=C/c1nn(-c2ccccc2)c(=O)[nH]1 3845662 KMVFCRPCKBXYCF-QHHAFSJGSA-N 201.229 1.594 0 40 BDAB Cc1noc(CS(=O)(=O)c2ccccc2)n1 42149340 PUXSIFCXRBCCJZ-UHFFFAOYSA-N 238.268 1.352 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H]2CN)cc1C 104311182 YPWGEEDIUWTURE-CYBMUJFWSA-N 232.327 1.867 0 40 BDAB O=C1N=C(O)C(=O)N1c1ccc(Cl)c(F)c1 42581673 RFYLHOIPLWMXEJ-UHFFFAOYSA-N 242.593 1.902 0 40 BDAB in-vitro COc1nn(C)cc1C(=O)NCc1ccccc1 9069690 SRQXXTQFUMCGLT-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB CC(=O)NC[C@@H](c1cccc(F)c1)N(C)C 57288551 VHOAXMZIZRZMGO-LBPRGKRZSA-N 224.279 1.565 0 40 BDAB Nc1cccc(CC(=O)NCc2cccnc2)c1 20185929 MBGTYVRFFSTOKI-UHFFFAOYSA-N 241.294 1.523 0 40 BDAB CNC(=O)CCNc1nc2ccccc2o1 44349379 GZTYAAZZFZTFQR-UHFFFAOYSA-N 219.244 1.376 0 40 BDAB O=C(O)[C@H]1CN(c2ccc(F)cc2)CCO1 35605775 VEKGADNVNASXGU-SNVBAGLBSA-N 225.219 1.116 0 40 BDAB C[C@@H]1CN(Cc2ccc(F)cc2)CCN1 35904737 NPIPCQHHNIFPQW-SNVBAGLBSA-N 208.280 1.619 0 40 BDAB in-vitro O=C(CN1CCNCC1)c1ccc(F)c(F)c1 36164308 PGRVNUGZORIWJF-UHFFFAOYSA-N 240.253 1.053 0 40 BDAB COCC(=O)NC[C@H]1CCN(c2ccccc2)C1 36391844 LNDZAHQBGQDORE-GFCCVEGCSA-N 248.326 1.276 0 40 BDAB Cc1ccoc1C(=O)N1C[C@@H](C)OC[C@H]1C 45448406 ZQMPXNGVMHULHA-NXEZZACHSA-N 223.272 1.837 0 40 BDAB Cc1[nH]c(=O)sc1C(=O)c1ccccc1 59190685 DIPGYLHKBQZMKV-UHFFFAOYSA-N 219.265 1.976 0 40 BDAB CCOc1ccc2nc(NN)sc2c1 2455659 ATGMFUQLBDNCNW-UHFFFAOYSA-N 209.274 1.981 0 40 BDAB in-vitro Cc1c(CN)nnn1Cc1ccc(F)cc1 62285258 IOBZBAFRXVGYBX-UHFFFAOYSA-N 220.251 1.233 0 40 BDAB CN(C)CCCNC(=O)c1ccccc1O 11639289 CIPZJXQZNRTMOK-UHFFFAOYSA-N 222.288 1.074 0 40 BDAB CN(C(=O)c1cccc2c1OCCO2)C1CC1 60372671 PXERSIDYQORENM-UHFFFAOYSA-N 233.267 1.692 0 40 BDAB NC(=O)c1nc(-c2cccc(Cl)c2)oc1N 13686770 SNVHSXNAGNPGIP-UHFFFAOYSA-N 237.646 1.676 0 40 BDAB Cc1nonc1NC(=O)c1ccccc1F 27663010 GDXHFNJYKWAXBZ-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB COc1ccc(C(C)=O)c(OCC(=O)O)c1 9028486 DJPUGKVFRDJSMK-UHFFFAOYSA-N 224.212 1.361 0 40 BDAB Cc1n[nH]c(Nc2cccc(F)c2)nc1=O 9065899 JAEOZBQSOOMFKC-UHFFFAOYSA-N 220.207 1.356 0 40 BDAB Cc1noc2ncc(C(=O)N(C)C)cc12 65372593 WFTYPZNIDXDFRN-UHFFFAOYSA-N 205.217 1.233 0 40 BDAB Clc1nc(N2CCCCC2)c2nc[nH]c2n1 5479638 LJTAVFALQUOLOO-UHFFFAOYSA-N 237.694 1.997 0 40 BDAB CNCC(=O)N1CCC[C@H]1Cc1ccc(C)cc1 83888442 SYHFECKUERYUKI-AWEZNQCLSA-N 246.354 1.748 0 40 BDAB CCCS(=O)(=O)NC[C@@H](O)CC(C)(C)C 71916254 RMTMEVJWTBQOLN-VIFPVBQESA-N 237.365 1.113 0 40 BDAB Cc1cc(CSc2ncnc3nc[nH]c23)on1 71905440 NWBMDHSYGKOJBS-UHFFFAOYSA-N 247.283 1.942 0 40 BDAB CNC(=O)N1Cc2ccccc2N(C)C[C@@H]1C 81529480 HZWQAUVXCWWVDA-JTQLQIEISA-N 233.315 1.666 0 40 BDAB Cc1cnn(C2CN(Cc3cc(C)on3)C2)c1 70020693 QXXZCCPILFQQCJ-UHFFFAOYSA-N 232.287 1.545 0 40 BDAB c1ccc(CNC[C@@H]2CN(C3CC3)CCO2)nc1 69582368 AXGROJONSBEQSO-CQSZACIVSA-N 247.342 1.034 0 40 BDAB CCONC(=O)c1cccc(OC)c1O 70275240 PGKSXZQQAJKVAM-UHFFFAOYSA-N 211.217 1.082 0 40 BDAB O=C(O)c1cnnc(-c2ccccc2)c1 82383418 SNUNRNLGUCRYRU-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB in-vitro CCN(CC)CCN1CCC[C@@]1(C)CO 97135280 UDZARAPHNOQNIZ-LBPRGKRZSA-N 214.353 1.175 0 40 BDAB CSCCCC(=O)Nc1cnccn1 97146218 HTUWCYXRHRVTBF-UHFFFAOYSA-N 211.290 1.558 0 40 BDAB CCOc1c(OC)cccc1C(=O)N(C)C 97504178 YPNYSYDBRYGHCZ-UHFFFAOYSA-N 223.272 1.796 0 40 BDAB Cc1nn(C)c(Cl)c1CC(=O)OCC1CC1 95469111 KSCNSWMMUDKYQU-UHFFFAOYSA-N 242.706 1.878 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)COC(C)(C)C 95465922 XRXOTLSBNKIUJH-JTQLQIEISA-N 240.303 1.630 0 40 BDAB Cc1nn(C)c2nc(C3CC3)cc(CO)c12 400532838 JBQAJTLEDIVFMV-UHFFFAOYSA-N 217.272 1.646 0 40 BDAB NCc1ccc(Cc2ccc(CN)o2)o1 39411646 RXCAXCFDZGHHIN-UHFFFAOYSA-N 206.245 1.381 0 40 BDAB COC(=O)[C@H](NC1CC1)c1ccc(O)cc1 37459470 VXGZHAFNGJZBLW-LLVKDONJSA-N 221.256 1.358 0 40 BDAB CCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 39317533 IBCCMMVPGKVLAX-SSDOTTSWSA-N 249.332 1.717 0 40 BDAB CC(C)(C)C(=O)N1C(=N)O[C@H]2CSC[C@H]21 72397925 JWWJVBHRVHIJSG-RQJHMYQMSA-N 228.317 1.310 0 40 BDAB CC(C)=CCOC(=O)c1ccc2nncn2c1 181462277 XPZFMTAXQWOPAT-UHFFFAOYSA-N 231.255 1.852 0 40 BDAB CCOc1c(/C=C/C(N)=O)cccc1OC 33433520 MZJFVXOIACJHTN-BQYQJAHWSA-N 221.256 1.592 0 40 BDAB CCn1ccnc1CN1CCC[C@@H]1c1cc[nH]n1 72382076 OERDSKSNCOXHLY-GFCCVEGCSA-N 245.330 1.963 0 40 BDAB Cc1nc(NC(=O)CCCN)sc1C 33521066 FKDUJLMLKSEUPD-UHFFFAOYSA-N 213.306 1.437 0 40 BDAB CCC(=O)[C@@H](C)NC(=O)OC(C)(C)C 72208930 QBLRABZSWOBOIM-SSDOTTSWSA-N 201.266 1.879 0 40 BDAB CCN(CC)C1([C@H](CN)CO)CCCCC1 72210379 HUMKOKZQWODAKV-GFCCVEGCSA-N 228.380 1.598 0 40 BDAB Cc1ccc([C@@H](CN)N2CC[C@H](C(=O)O)C2)cc1 35622867 FSKYQMYLIYKANW-QWHCGFSZSA-N 248.326 1.401 0 40 BDAB COCCN1CC[C@H](Cc2ccc(C)cn2)C1 72381574 MYHSIINILPTVAP-CYBMUJFWSA-N 234.343 1.901 0 40 BDAB Cc1ccc([C@H]2CN(CC(N)=O)CCO2)c(C)c1 75787508 NHRMDSLQLCFTGK-CYBMUJFWSA-N 248.326 1.162 0 40 BDAB O=C(O)c1n[nH]c2c1Cc1ccccc1-2 36154906 MOFJIMGDEBRXCO-UHFFFAOYSA-N 200.197 1.679 0 40 BDAB N[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 41030338 RCLYMORVSRZNHW-SECBINFHSA-N 216.288 1.490 0 40 BDAB C=CC(=O)N1CCOc2ccccc2C1 40677755 GOMFYGLQGIOBBL-UHFFFAOYSA-N 203.241 1.594 0 40 BDAB CCO[C@H]1C[C@@H](N(C)CC(=O)O)C1(CC)CC 225475901 CEDKGQGZXQTPKS-MNOVXSKESA-N 243.347 1.987 0 40 BDAB COc1ccc(OC)c([C@@H]2C[C@H]2CN)c1 41215837 VDXXDEUJMOZAFE-WCBMZHEXSA-N 207.273 1.766 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 45952323 ZJYPBZMTXRJOGF-SECBINFHSA-N 237.255 1.191 0 40 BDAB COC(=O)N(C)CC(=O)N1CCCC[C@H]1C 40515708 YKNKTAHDFXXCFT-SECBINFHSA-N 228.292 1.086 0 40 BDAB C/C=C/C=C(\C)C(=O)N[C@@H](CO)[C@@](C)(O)CC 49601596 PHCDULUANYZTRK-LDCVIDGSSA-N 241.331 1.147 0 40 BDAB biogenic,in-vitro Fc1cccc(-c2ncc3n2CCNC3)c1 82535924 IPIKBVVQDGFAOH-UHFFFAOYSA-N 217.247 1.792 0 40 BDAB CCN(C)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 95948670 GFYBBHZXYIEOOE-CQSZACIVSA-N 247.294 1.637 0 40 BDAB CCN1CCNC(=O)[C@H]1c1ccccc1 90459622 JYFJCYPPWYOCEC-LLVKDONJSA-N 204.273 1.179 0 40 BDAB O[C@@H]1C=Nc2cc(Br)ccc2N1 231371708 LQNDMVPEEWMTJZ-MRVPVSSYSA-N 227.061 1.895 0 40 BDAB CC(C)(O)CNC(=O)c1ccccc1Cl 36111277 ZLGZIEJGFOMADR-UHFFFAOYSA-N 227.691 1.841 0 40 BDAB CNC(=O)c1cccc(CS[C@@H](C)CO)c1 96430380 OFYMMCUQAVVWBK-VIFPVBQESA-N 239.340 1.660 0 40 BDAB CC1CC(CO)(CSc2cnn(C)c2)C1 256051198 ICJFQNAHNJERBB-UHFFFAOYSA-N 226.345 1.921 0 40 BDAB CC[C@H](C)n1nccc1CNCCOC 256055182 ZPIYONIUWNSAMR-JTQLQIEISA-N 211.309 1.590 0 40 BDAB O[C@@H]1CO[C@H]2C[C@H]1Nc1ccc(F)cc12 257241256 HXIPGZKTJOAKDT-MXWKQRLJSA-N 209.220 1.442 0 40 BDAB C[C@H]1CN1[P@](=O)(c1ccccc1)N1C[C@H]1C 263633133 YOYMEKJZSAQGNB-HXALFNSMSA-N 236.255 1.913 0 40 BDAB C[C@H](CC(C)(C)O)Nc1cccc(C(=O)O)n1 263317996 IBMYMAWIYCGNBS-MRVPVSSYSA-N 238.287 1.741 0 40 BDAB COc1cc2c(c(OC)c1)COC(=O)N2 953040355 KGSLEFZRMVFRLE-UHFFFAOYSA-N 209.201 1.766 0 40 BDAB Cn1cc(NC(=O)CSC(F)(F)F)cn1 48166071 IXMBFCCUHWFGTB-UHFFFAOYSA-N 239.222 1.612 0 40 BDAB CC(C)(C)C(=O)NC[C@@H](O)c1ccsc1 56906113 SFFHEMXRUMVHBV-SECBINFHSA-N 227.329 1.944 0 40 BDAB COc1ccc(-c2nccnc2N)cc1 84026331 YAXSYIQGNIJEKW-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB in-vitro CC[C@H](CCO)NC(=O)[C@@H]1COc2ccccc21 84733336 CUBQXGAFDQIJPZ-ZYHUDNBSSA-N 249.310 1.440 0 40 BDAB Cc1ccnc(NC(=O)N2CCC[C@@H]2CO)c1 96010664 SLGYFSDUQHYTEX-SNVBAGLBSA-N 235.287 1.379 0 40 BDAB CCOC(=O)c1nc2ccccc2[n+]([O-])c1C 161492 VNYXIHXFWAWXAB-UHFFFAOYSA-N 232.239 1.353 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)C1CC1 12064981 XOBVDCQPXOGZIS-UHFFFAOYSA-N 207.277 1.097 0 40 BDAB NC(=O)Cc1c(F)c(F)c(F)c(F)c1F 1627124 DGTVZQUNYUHWBK-UHFFFAOYSA-N 225.116 1.410 0 40 BDAB CC(=O)CC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2 5382991 UBZVWTKLJJOTIE-AXFHLTTASA-N 209.289 1.518 0 40 BDAB CCC1=N[C@@H]2c3nsnc3C=C[C@@H]2O1 5711242 NNYLGGXYDGQAJD-RCOVLWMOSA-N 207.258 1.813 0 40 BDAB CC(C)C[C@@H](N)C(=O)N1CCC[C@@H](C)C1 19422182 KDRVLCAYVALHSW-GHMZBOCLSA-N 212.337 1.618 0 40 BDAB C[C@@H](N)c1nc(-c2ccccc2F)no1 19785446 UXGJMFPOMQLBST-ZCFIWIBFSA-N 207.208 1.895 0 40 BDAB CN1CCCC[C@@H]1c1cc(CCO)on1 205700808 UUFVWHXHXXYOIA-LLVKDONJSA-N 210.277 1.366 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccc2c(c1)CCC2 4582328 DVTCGGHZUJTRKN-YRNVUSSQSA-N 244.319 1.521 0 40 BDAB Clc1cccnc1N1CC[C@@H](n2ccnn2)C1 390826027 ABOZDVIBBMDLOU-SECBINFHSA-N 249.705 1.778 0 40 BDAB COC(=O)[C@H]1CN(c2ccccc2)CCC1=O 1593184 DMDHVVYYWZYVIK-NSHDSACASA-N 233.267 1.255 0 40 BDAB Cc1ccsc1C(=O)NCC(=O)NC1CC1 21558475 SBWAHLDVEQSRLT-UHFFFAOYSA-N 238.312 1.065 0 40 BDAB Cc1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1 5396924 RRXNULSELUJDDO-UHFFFAOYSA-N 214.228 1.350 0 40 BDAB in-vitro CCNC(=S)NNc1ccc(C(=O)O)cc1 7556617 FQPVEEAAVGBXEI-UHFFFAOYSA-N 239.300 1.196 0 40 BDAB C[C@@H]1[C@@H](NS(=O)(=O)N(C)C)CCC[C@H]1C 249067531 WCGMGKPNAPUWDX-UTLUCORTSA-N 234.365 1.207 0 40 BDAB CNC(=O)[C@H]1CCCN(Cc2ccncc2)C1 64552848 QKTKYPXXXARQBC-LBPRGKRZSA-N 233.315 1.040 0 40 BDAB COCC(=O)NCCCc1ccc(OC)cc1 79849396 MKECLFYSIUHTTE-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB COc1cn(-c2ccc(C)cc2)c(CO)cc1=O 104766396 DWSZOPSCXILPQH-UHFFFAOYSA-N 245.278 1.647 0 40 BDAB CCOCC(=O)Nc1ccc(C)c(N)c1 20157134 KIHQHCIBUZBSIY-UHFFFAOYSA-N 208.261 1.552 0 40 BDAB O=C(CC1CCCCC1)N1CCNCC1 20248636 NMCANBKLWBDZOP-UHFFFAOYSA-N 210.321 1.389 0 40 BDAB in-vitro CC(C)NC(=O)NCCc1ccccn1 251824 ASQPUUCXDMOZAC-UHFFFAOYSA-N 207.277 1.332 0 40 BDAB O=C(NCc1ccccc1)C1CCOCC1 32721987 GXPBITSDLWAZKW-UHFFFAOYSA-N 219.284 1.729 0 40 BDAB CONC(=O)CCc1nnc(-c2ccccc2)o1 32848453 BZPWLMDPWLXLEG-UHFFFAOYSA-N 247.254 1.347 0 40 BDAB O=C(O)CCC(=O)O[C@H]1C[C@@H]2CC[C@H]1C2 143272 JSLHQOQJMVNMBF-VGMNWLOBSA-N 212.245 1.583 0 40 BDAB COC(=O)C1(CC(=O)O)CCCCC1 337204 RHYCTGPLUBVQJW-UHFFFAOYSA-N 200.234 1.585 0 40 BDAB COc1ccc(CN[C@@H](C)C(=O)O)cc1 1556047 DVWKAPURRINTQG-QMMMGPOBSA-N 209.245 1.258 0 40 BDAB in-vitro COc1ccc(COC(=O)c2cccn2C)cn1 76091009 VKJZVQFASXQPAT-UHFFFAOYSA-N 246.266 1.786 0 40 BDAB O=C1NC(=O)[C@@H](CSCc2ccccc2)N1 1675910 LKPYNTOXZAIDCX-SECBINFHSA-N 236.296 1.128 0 40 BDAB C[C@H](Nc1cc(Cl)ccc1C(=O)O)C(=O)O 1705012 BTLDSPPYTDPTAL-YFKPBYRVSA-N 243.646 1.923 0 40 BDAB CCN(CC)C(=O)Cc1ccc(CCN)cc1 2599324 JWIBWGRVKLDSGD-UHFFFAOYSA-N 234.343 1.599 0 40 BDAB COc1cccc(C(=O)NCCn2ccnc2)c1 41816418 BBNXJDNXCFFWIC-UHFFFAOYSA-N 245.282 1.322 0 40 BDAB COCC(=O)NC1CCN(CC=C(C)C)CC1 61045898 UFUPCWIAIUXTPP-UHFFFAOYSA-N 240.347 1.180 0 40 BDAB COCCOCC(=O)Nc1ccc(C)c(F)c1 54256254 ADJBNJCRXAAXCL-UHFFFAOYSA-N 241.262 1.736 0 40 BDAB NC(=O)c1ccnc(O[C@@H]2CCSC2)c1 225721814 CQDPYRZQUBJZNU-MRVPVSSYSA-N 224.285 1.065 0 40 BDAB CC(/C=C\c1ccc[n+](C)c1)=C/C(=O)O 12437313 KXUJBQMNBUREKG-XUTLIFGGSA-O 204.249 1.555 0 40 BDAB COc1ccccc1C(=O)Nc1cn[nH]c1 35237533 NRXUXNAVPAZOOX-UHFFFAOYSA-N 217.228 1.671 0 40 BDAB O=C1Nc2ccccc2[C@@H]1CCCCO 100021996 WSZKTJZUGPVNFY-JTQLQIEISA-N 205.257 1.885 0 40 BDAB NCCNC(=O)[C@H]1CCCc2ccccc21 35650773 ASNYEBSCXSIDAC-LBPRGKRZSA-N 218.300 1.181 0 40 BDAB in-vitro Nc1cc(C(=O)O)ccc1SCCC(=O)O 58209679 FHBXHKCACQWKBY-UHFFFAOYSA-N 241.268 1.534 0 40 BDAB Cc1cc(C(=O)N2CCOC(C)(C)C2)no1 58281737 OOFOLNKEKKRIID-UHFFFAOYSA-N 224.260 1.234 0 40 BDAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccon2)[C@H]2C=C[C@H]1C2 102328500 JMLJCGDCEVJQQD-YIKMNZTOSA-N 248.238 1.136 0 40 BDAB CC(=O)NC(=S)Nc1cc(C)cc(C)c1O 21596476 VMZAINUVZXQLDO-UHFFFAOYSA-N 238.312 1.842 0 40 BDAB NCCCCn1cnc(-c2cccnc2)c1 22009793 PZFFSGZBQUSNGT-UHFFFAOYSA-N 216.288 1.684 0 40 BDAB Cc1occc1C(=O)NC1CCN(C2CC2)CC1 29092825 PPMXYURLXXVLJS-UHFFFAOYSA-N 248.326 1.945 0 40 BDAB COC(=O)c1nc2cccc(C)n2c1C 66345980 VAZVKDVMIFVUII-UHFFFAOYSA-N 204.229 1.738 0 40 BDAB CC(=O)N[C@@H](C)C(=O)NC1CCCCCC1 12861785 MVDIVDKZQFOTSG-VIFPVBQESA-N 226.320 1.350 0 40 BDAB NC(=O)COC(=O)c1cccc2ccccc12 3438513 DTMCIGAUCWLZLD-UHFFFAOYSA-N 229.235 1.482 0 40 BDAB COc1ccc(CN2CCCNCC2)cc1 19366952 YEOXLCZSXSVSCH-UHFFFAOYSA-N 220.316 1.491 0 40 BDAB in-vitro O=C(NC[C@@H]1CCCCN1)c1cccc(O)c1 19386469 MGMBCHOUXNLNOD-NSHDSACASA-N 234.299 1.264 0 40 BDAB in-vitro O=C(Nc1ccccc1)N[C@H]1CCSC1=O 6241136 FIROHHJELDOGIJ-VIFPVBQESA-N 236.296 1.840 0 40 BDAB O=C(O)[C@H]1C(=O)NC[C@H]1C1CCCCC1 82953227 IYNGVJHNUWGREC-DTWKUNHWSA-N 211.261 1.014 0 40 BDAB Cc1cc(CN2C(=O)N[C@](C)(C3CC3)C2=O)no1 14230196 VCUHHXMVEYLQPF-GFCCVEGCSA-N 249.270 1.204 0 40 BDAB CN(C(=O)[C@@H]1CCCCN1)C1CCCCC1 19519433 JNMRHWKPYILJHP-LBPRGKRZSA-N 224.348 1.920 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(C)cc1 4600305 ZSNGTFFPCBQJPN-UHFFFAOYSA-N 206.245 1.070 0 40 BDAB COc1ccc(OCC(=O)NC(C)C)cc1 4691568 BYUQPGQKIASXGQ-UHFFFAOYSA-N 223.272 1.599 0 40 BDAB CC(C)Cc1nc2[nH]c3c(c(=O)n2n1)CCC3 4732935 VVSULRSNMUYPCJ-UHFFFAOYSA-N 232.287 1.105 0 40 BDAB Cc1cc(CN2CCC[C@@H]2Cn2cncn2)on1 69621094 OJXQQRANVCKVQE-LLVKDONJSA-N 247.302 1.239 0 40 BDAB Cc1cccc(NC(=O)N2CC[C@@H]([C@H](C)O)C2)n1 97378566 RIYOCVOQNGOFSB-WDEREUQCSA-N 249.314 1.625 0 40 BDAB COc1cc2[nH]c(C)cc(=O)c2cc1OC 9779099 VFZUJQOGTJVVNY-UHFFFAOYSA-N 219.240 1.854 0 40 BDAB Cc1ccc(C(=O)N2CC(CO)C2)c(F)c1 87331929 YBYJWXJORUCQKW-UHFFFAOYSA-N 223.247 1.198 0 40 BDAB COC(=O)c1cc(Br)c(=O)[nH]c1C 72207592 LGHZFYHTOKBMHV-UHFFFAOYSA-N 246.060 1.232 0 40 BDAB in-vitro CCc1ccc(CC(=O)NC(C)(C)C(=O)O)cc1 95969802 MUUATPYLSZKMCA-UHFFFAOYSA-N 249.310 1.771 0 40 BDAB Oc1[nH]c(=S)ncc1Br 26939866 JGZMMVRSEVEBDN-UHFFFAOYSA-N 207.052 1.607 0 40 BDAB COc1ccc2c(c1)C[C@H](CCN)C(=O)N2C 64874357 FRCZDAXAIWJVSA-VIFPVBQESA-N 234.299 1.179 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2ccccn2)n1 32843896 HBZIVZYWZSJELT-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB COCCSc1ccc(-n2cccn2)nn1 70631660 CXFJDFKOSVIAIN-UHFFFAOYSA-N 236.300 1.401 0 40 BDAB Fc1ccc(CNC2CCNCC2)cc1F 49577565 ALGZLYFNXMUGKU-UHFFFAOYSA-N 226.270 1.806 0 40 BDAB COc1ccc(/C=C\C(N)=O)cc1[N+](=O)[O-] 44259352 AJGURBLLTHWBHY-HYXAFXHYSA-N 222.200 1.102 0 40 BDAB CCCOC(=O)COc1cccc(N)c1 41046573 RTHLBYOVAXLQJN-UHFFFAOYSA-N 209.245 1.601 0 40 BDAB COc1ccc(OC)c2c(=O)c(C(C)=O)c[nH]c12 225815833 BLRALMJHXBNSIZ-UHFFFAOYSA-N 247.250 1.748 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@H]1C[C@@]1(C(=O)OC)O2 85392941 FOFWWXNUQIEFPP-QMTHXVAHSA-N 246.262 1.756 0 40 BDAB CC(C)NC(=O)c1csc(NC2CC2)n1 40287385 CWCRDTQJJICOOX-UHFFFAOYSA-N 225.317 1.856 0 40 BDAB Nc1nc2c(OCc3ccccc3)cccn2n1 91692714 QBGCXENLRSAFKE-UHFFFAOYSA-N 240.266 1.891 0 40 BDAB CC(=O)O[C@@H]1[C@H]2CC[C@@H]1C[C@H]2OC(C)=O 95884237 LNTSWTDQYLJUEX-YTWAJWBKSA-N 212.245 1.280 0 40 BDAB Cc1c(N)nnn1CCOc1ccc(F)cc1 93445147 BDLXMABXEBPMSH-UHFFFAOYSA-N 236.250 1.387 0 40 BDAB O=C1CCOC[C@H]2NC[C@@H](c3ccccc3)[C@H]12 95951742 BIJGQBOZMHKTNQ-SCRDCRAPSA-N 231.295 1.348 0 40 BDAB C1CO[C@H]2CCNC[C@]2(COCC2CC2)C1 96039921 DTKGAAOGOXOWRT-STQMWFEESA-N 225.332 1.572 0 40 BDAB COc1cccc([C@H](N)c2nc(C3CC3)n[nH]2)c1 95533590 HFVPYCLMKZTDQQ-NSHDSACASA-N 244.298 1.739 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@@H](C2CCC2)C1 95642334 PFXVSTDZWCSQSN-LLVKDONJSA-N 240.347 1.995 0 40 BDAB CCc1nc2ccc(F)cc2n1CC(=O)O 98213727 GBRGTJZODNDDCP-UHFFFAOYSA-N 222.219 1.822 0 40 BDAB Cc1cn[nH]c1[C@@H]1COCCN1Cc1ncc[nH]1 257224653 FCTBZOWTMDYYRC-JTQLQIEISA-N 247.302 1.015 0 40 BDAB C[C@@H]1Nc2ccccc2N1[C@H](C)C(=O)O 616581048 KHCIKGFFZPFJTO-HTQZYQBOSA-N 206.245 1.738 0 40 BDAB O=C1CC(=O)CN(Cc2ccccc2)C1 100033197 SSQGMHBWFUQTCU-UHFFFAOYSA-N 203.241 1.031 0 40 BDAB in-vitro C=CC(=O)N1CCC(CCC(=O)O)CC1 50922733 ORJDTMQBRRAQIR-UHFFFAOYSA-N 211.261 1.276 0 40 BDAB O=C(NCC[C@@H](O)c1ccoc1)c1ccccn1 90612776 JVRYKQBTFGZBOM-GFCCVEGCSA-N 246.266 1.528 0 40 BDAB O=C1C[C@@H](C(F)(F)F)CC2(C1)OCCO2 575424093 VQKMAUKPAGJICQ-ZCFIWIBFSA-N 224.178 1.661 0 40 BDAB COc1cc(Cl)nc(OC)c1C=O 1535646063 QNHFUYQDHOPLQA-UHFFFAOYSA-N 201.609 1.565 0 40 BDAB CCC[C@@H](C)Sc1nnc(C)n1N 79001393 VBUOKCPIAKDVBS-ZCFIWIBFSA-N 200.311 1.581 0 40 BDAB Cc1ccc2c(c1)[C@@H](NCc1ncnn1C)CC2 96478856 UEXOSJIOBLGXPE-ZDUSSCGKSA-N 242.326 1.901 0 40 BDAB Cc1nc(C2CCC2)cc(N2CCN(C)CC2)n1 1888844258 MGDQSTIYFJXQIJ-UHFFFAOYSA-N 246.358 1.804 0 40 BDAB CCCC1([C@@H](C)CC)C(=O)NC(=O)NC1=O 5523528 SAPMNMSQUSFOAU-ZETCQYMHSA-N 226.276 1.185 0 40 BDAB c1ccc(CCOC2CCNCC2)cc1 14628603 SBZJGJUFYFMBLO-UHFFFAOYSA-N 205.301 1.998 0 40 BDAB CCCCNC(=O)c1ccc(OC)c(N)c1 19282897 RKKQCEOCMJCQIW-UHFFFAOYSA-N 222.288 1.807 0 40 BDAB C[C@H](CCCO)CNC(=O)OC(C)(C)C 307252523 SJUKSMGGUQQODT-SECBINFHSA-N 217.309 1.920 0 40 BDAB OC[C@@]12CCCO[C@@H]1CN(Cc1ccccc1)C2 1878504353 YDNZMXNFNKFVDR-CABCVRRESA-N 247.338 1.660 0 40 BDAB COc1ccc(C[C@@H](C)NO)cc1OC 1604321 QESZBOZKJCHKCL-MRVPVSSYSA-N 211.261 1.614 0 40 BDAB Cc1ccc(NC(=O)N2C[C@@H]3C[C@H](CN3)C2)cc1 107231452 IPEINWXRXAATJJ-YPMHNXCESA-N 245.326 1.821 0 40 BDAB CC(C)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc[nH]n1 1017371808 QZRWKAUIDXJPKA-PHIMTYICSA-N 248.330 1.107 0 40 BDAB CCOC(=O)C(=O)c1ccc(C(=O)OCC)o1 575361837 MVIXWQPWIQZPQC-UHFFFAOYSA-N 240.211 1.202 0 40 BDAB CC(=O)Nc1cc(F)c(NC(C)=O)c(F)c1 1574362 WCMDJYLRUUMHDE-UHFFFAOYSA-N 228.198 1.882 0 40 BDAB CCn1nccc1[C@H](C)NCc1cc(C)n[nH]1 20352915 PPDPVVHKJYXNHH-JTQLQIEISA-N 233.319 1.785 0 40 BDAB COCCOCC(=O)Nc1cc(C)ccc1F 40479841 QBXTVCHJRXIFMT-UHFFFAOYSA-N 241.262 1.736 0 40 BDAB CCN(CC)c1nc(Cl)nc(N(C)C#N)n1 102274 HYIDVBFCBSEMDN-UHFFFAOYSA-N 240.698 1.288 0 40 BDAB CN(C)[C@@H](CNC(=O)c1cccs1)C1CC1 40555203 ZYMDCUZOLOCHED-JTQLQIEISA-N 238.356 1.818 0 40 BDAB CN1C(=O)C[C@@](C)(C(=O)O)c2ccccc21 32627763 DTFVOKBVVXNWCP-GFCCVEGCSA-N 219.240 1.395 0 40 BDAB in-vitro CN(C)C(=O)[C@@H]1CCCN1C(=O)C1CCCC1 32904073 USHTUPUVIARXMP-NSHDSACASA-N 238.331 1.256 0 40 BDAB C[C@@H](C(=O)O)[C@H]1Sc2ccccc2NC1=O 712163 ZHJBCDJUOASXOM-HZGVNTEJSA-N 237.280 1.820 0 40 BDAB Cc1cccc(Nc2c(N)nc(N)nc2N)c1 1694017 PYGWLWUKFPHHOU-UHFFFAOYSA-N 230.275 1.275 0 40 BDAB CN(C)c1ncnc2c1ncn2[C@@H]1CCCO1 2045342 XSEDKZHYABHAFH-QMMMGPOBSA-N 233.275 1.201 0 40 BDAB O=c1c(CO)cc2cccc3c2n1CC3 3882758 PWJAYANXDGZILN-UHFFFAOYSA-N 201.225 1.050 0 40 BDAB biogenic COc1cccc(OCc2nc(C)cc(=O)[nH]2)c1 10327201 NMUBDPYYLWFLOS-UHFFFAOYSA-N 246.266 1.666 0 40 BDAB N[C@@H](C(=O)O)c1ccc(Cl)c(F)c1 33929792 BPNNVLOEKGJJJI-SSDOTTSWSA-N 203.600 1.564 0 40 BDAB biogenic,in-vitro CC(C)CNc1ncc([C@@H](N)CC(=O)O)cn1 8730916 JUUUYADHRFFFHY-VIFPVBQESA-N 238.291 1.019 0 40 BDAB O=C(O)/C=C/c1cnc(N2CCCCC2)nc1 8730927 FUDMDVCUBWDGGC-SNAWJCMRSA-N 233.271 1.565 0 40 BDAB CN1[C@H]2CC[C@H]1CC(NCc1cccnc1)C2 102465503 ICMHXMJFPIFSGH-KBPBESRZSA-N 231.343 1.796 0 40 BDAB COc1cc2c(cc1OC)NC(=O)CN2 57926766 MKYVVRLCRXHHQT-UHFFFAOYSA-N 208.217 1.068 0 40 BDAB COC(=O)c1cc(C)nc2onc(C)c12 12394953 YWXZTPYCJIDJHA-UHFFFAOYSA-N 206.201 1.626 0 40 BDAB COc1ccc(/C=C/C2=NNC(=O)CC2)cc1 1387468 DCXOGDFXYWSZPU-GORDUTHDSA-N 230.267 1.974 0 40 BDAB Cc1noc2ncnc(N3CCCCC3)c12 1394307 OZKMGGDAFPVBQH-UHFFFAOYSA-N 218.260 1.917 0 40 BDAB CC1(C)CO[P@](=O)(c2ccccc2)N1 100966051 POERAVHYGNNNIY-CQSZACIVSA-N 211.201 1.903 0 40 BDAB NC(=S)CC(=S)NC1CCCCC1 1410668 INLZKWJFMTXVDU-UHFFFAOYSA-N 216.375 1.912 0 40 BDAB CCOC(=O)N[C@H](O)C(=O)c1ccc(F)cc1 3212853 FWWKLINXMRSEKX-SNVBAGLBSA-N 241.218 1.073 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1cccc(Cl)c1 62713575 GEAFVCBBULHSCD-MNOVXSKESA-N 211.692 1.765 0 40 BDAB F[C@@H]1CCNC[C@]12CCN(Cc1ccncc1)C2 107244594 PAYRGVYUQFNYRC-KGLIPLIRSA-N 249.333 1.605 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)c2nccnc2N)C1 12741971 AWHSHUCNVSCRQV-DTORHVGOSA-N 234.303 1.177 0 40 BDAB COc1ccc2c(c1)ncc1c(=O)o[nH]c12 64874524 RXUGAEJYWZHARO-UHFFFAOYSA-N 216.196 1.678 0 40 BDAB CCO[C@@H](CNC)c1ccc2c(c1)OCCO2 62711563 NQFQMZOCSPDRRQ-ZDUSSCGKSA-N 237.299 1.755 0 40 BDAB CC(C)NC(=O)c1ccc2[nH]nnc2c1 36626696 LBNWPTJWWPUFDA-UHFFFAOYSA-N 204.233 1.096 0 40 BDAB OCCNc1ncnc2c1[nH]c1ccccc12 2410153 ROQGRSPFRKAHDV-UHFFFAOYSA-N 228.255 1.515 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1ccc(F)cc1 59442570 KHPCEUGWWDWHKM-GXSJLCMTSA-N 210.204 1.613 0 40 BDAB Cc1n[nH]cc1CN[C@H](C)c1ccccn1 36901580 WVTSGDPITYGMMY-SNVBAGLBSA-N 216.288 1.964 0 40 BDAB NCCNc1ncccc1Br 48759051 SFCPLRKRBHNAHS-UHFFFAOYSA-N 216.082 1.215 0 40 BDAB CC(C)C(=O)NC[C@H]1COc2ccccc2O1 13011542 RZNVSMANLJIXSE-JTQLQIEISA-N 235.283 1.599 0 40 BDAB O=C(NCCCn1ccnc1)c1ccoc1 39626194 SBJAFUJAWRVMHB-UHFFFAOYSA-N 219.244 1.296 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1Cc1ccccc1 65576040 AWEPXQFDVCVBBB-LBPRGKRZSA-N 239.340 1.653 0 40 BDAB Cc1[nH]n(-c2ccccc2)c(=O)c1CCC(=O)O 6796077 XKTHNGDXNWGAJR-UHFFFAOYSA-N 246.266 1.491 0 40 BDAB COCCCN(C)C(=O)Nc1ccc(C)cn1 96010675 WWJCLFQNVQLQHJ-UHFFFAOYSA-N 237.303 1.890 0 40 BDAB COc1cc(NC(=O)CCC(F)(F)F)ncn1 97021267 CQWAYZVWGMOOEB-UHFFFAOYSA-N 249.192 1.766 0 40 BDAB CCCN(CCC)CCCNC(=O)NC 84755178 KLPXLRANGXRSCU-UHFFFAOYSA-N 215.341 1.428 0 40 BDAB CC[C@H](O)CCNS(=O)(=O)C[C@H](C)CC 84721765 YDZHBVHWQCMNQF-ZJUUUORDSA-N 237.365 1.113 0 40 BDAB O=C1C[C@@H](Cc2ccc(F)cc2)C(=O)N1 95939028 FHFPYXBMRQZGPA-MRVPVSSYSA-N 207.204 1.031 0 40 BDAB in-vitro O[C@H]1CCCN(c2nc(-c3ccccc3)no2)C1 95959479 QYUCIPKFUXNJPC-NSHDSACASA-N 245.282 1.698 0 40 BDAB Brc1cccnc1O[C@@H]1CCNC1 51868691 UOWDFHPJLSADJC-SSDOTTSWSA-N 243.104 1.585 0 40 BDAB Clc1ccccc1CN[C@H]1CCNC1 72202839 WQUXRRLSOUZDQR-JTQLQIEISA-N 210.708 1.792 0 40 BDAB CC(=O)c1c(O)c(C)c(O)c(C)c1CC(=O)O 39559716 OWTQYBKDLMPBEH-UHFFFAOYSA-N 238.239 1.544 0 40 BDAB biogenic,in-vitro CCC(=O)N1CC[C@@H](c2ccnc(C)n2)C1 72383289 IXKYFAACQBHDKJ-SNVBAGLBSA-N 219.288 1.511 0 40 BDAB O=C(O)Cc1cnnn1-c1cccc(F)c1 36917367 CBMYZIOZWNTIKI-UHFFFAOYSA-N 221.191 1.034 0 40 BDAB C[C@@H](c1ccccn1)N(C(=O)CN)C1CC1 79421800 VNKNPDZPCDERBJ-VIFPVBQESA-N 219.288 1.092 0 40 BDAB O=C(c1ccc(F)cc1)[C@H](F)c1nc[nH]n1 79885514 SKVWYHLOUYDQDJ-QMMMGPOBSA-N 223.182 1.837 0 40 BDAB CCC(=O)c1ccc(N2CCOCC2)nc1 72225485 PGYPLBUYRJYYKU-UHFFFAOYSA-N 220.272 1.511 0 40 BDAB Cc1cnc(N2CCC[C@H](CO)C2)nc1Cl 72203286 FUDYBKAUMORSNG-VIFPVBQESA-N 241.722 1.647 0 40 BDAB O=C(O)CNCc1cnc(-c2ccccc2)nc1 218749599 KKSFBHIPYQUFIT-UHFFFAOYSA-N 243.266 1.318 0 40 BDAB CCN(Cc1ccc(F)cc1)C(=O)CN 76584905 CCYKBPJZIJECCT-UHFFFAOYSA-N 210.252 1.133 0 40 BDAB OCc1cncn1Cc1ccc2c(c1)OCO2 34544513 JPFGVLLRCYNINW-UHFFFAOYSA-N 232.239 1.152 0 40 BDAB C[C@@H](c1c(F)cccc1F)N1CCNC(=O)C1 71949314 GFMUHZDBYWALKD-QMMMGPOBSA-N 240.253 1.458 0 40 BDAB Cc1nc(N2CCOCC2)ccc1[C@H]1CCCN1 72219608 ZHNBGLXBAROUFO-CYBMUJFWSA-N 247.342 1.651 0 40 BDAB O=C(NC[C@H](O)c1ccoc1)c1ccco1 75171542 PRGAROJFQUFBLK-VIFPVBQESA-N 221.212 1.336 0 40 BDAB Cc1nc2cc(Cl)c(C(N)=O)cc2[nH]1 225728667 VYUAPURLBVKNCX-UHFFFAOYSA-N 209.636 1.624 0 40 BDAB O=C(N[C@@H]1CCCCNC1=O)C1CCCCC1 40521379 BBMGDVJZFDPDPH-LLVKDONJSA-N 238.331 1.352 0 40 BDAB Nc1c(Cl)ncnc1NCc1ccncc1 40428624 NQLNBTUSEIELOF-UHFFFAOYSA-N 235.678 1.719 0 40 BDAB CC(=O)N1CCC[C@@H](C(=O)NCC(C)C)C1 48343762 YHUMCMGECLYARF-LLVKDONJSA-N 226.320 1.017 0 40 BDAB NC1(c2cccc(OC(F)(F)F)c2)COC1 95094611 PINMWAIWVRLDRW-UHFFFAOYSA-N 233.189 1.769 0 40 BDAB CCc1nc([C@H](N)c2ccc(OC)cc2)n[nH]1 95533730 VVDVNQBLAVYZGS-LLVKDONJSA-N 232.287 1.424 0 40 BDAB Cn1cccc1CN1CCC(CN)CC1 96523644 IBOCAHWVKAMRJS-UHFFFAOYSA-N 207.321 1.196 0 40 BDAB CC(C)(C)c1nc(C(=O)N2CCOCC2)co1 95611355 QECZOTOIFJEXIT-UHFFFAOYSA-N 238.287 1.445 0 40 BDAB N[C@@](CO)(c1ccccc1)C(F)(F)F 95883855 PUVRUBCEOZTRDR-QMMMGPOBSA-N 205.179 1.395 0 40 BDAB c1ncc(CN2CC[C@@H](c3ccn[nH]3)C2)cn1 257335315 YJQHYZPTYGZSCU-LLVKDONJSA-N 229.287 1.189 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2[C@H]3C[C@H]1[C@H](O)[C@@H]23 252516243 QQWNMEZVLGRHLB-RERUZZKTSA-N 225.288 1.136 0 40 BDAB C[C@@H](CCSc1cnn(C)c1)C(=O)O 256052072 LUNCQKAVRGWVHH-ZETCQYMHSA-N 214.290 1.623 0 40 BDAB COC(=O)c1ccc(C(F)(F)F)c(OC)n1 260734770 OFRQERDJWDQZAY-UHFFFAOYSA-N 235.161 1.896 0 40 BDAB Clc1cnc(NCC2(n3cccn3)CC2)nc1 1338115655 NITMQTJDZTWVTR-UHFFFAOYSA-N 249.705 1.928 0 40 BDAB Cc1nc(C(=O)NCC2CCC2)cs1 49313506 XSKFEAMYIRNSCI-UHFFFAOYSA-N 210.302 1.981 0 40 BDAB Cc1nnc(N2C[C@H](C)O[C@@H](C)C2)s1 77210239 VUOWUHPIQQEEPM-BQBZGAKWSA-N 213.306 1.460 0 40 BDAB CCCc1nn(Cc2c(C)noc2C)c(=O)o1 89960541 QYGMLFHIUFDNQX-UHFFFAOYSA-N 237.259 1.442 0 40 BDAB CN(CCCO)[C@@H](CCO)c1ccccc1 75899139 JNKLQXSEZFINGI-ZDUSSCGKSA-N 223.316 1.424 0 40 BDAB Cc1nc(CNC(=O)CSC(C)(C)C)n[nH]1 79001435 BLCTZXIEFYZJCU-UHFFFAOYSA-N 242.348 1.261 0 40 BDAB CCOCC(=O)N1CCC(C2CC2)CC1 646764242 MPIBUJHUSJMMLX-UHFFFAOYSA-N 211.305 1.672 0 40 BDAB CS[C@@H](CO)[C@H](C)Nc1ncccc1F 95972040 YZIMGGZZSKMMPJ-CBAPKCEASA-N 230.308 1.745 0 40 BDAB BrC1=CN[C@H]2N=CC=NC2=C1 584578143 FVBZKAPHZXCGIK-SSDOTTSWSA-N 212.050 1.191 0 40 BDAB COc1ccc(C2(NC(C)=O)CCNCC2)cc1 13562956 XGNXGJIPWWKJHY-UHFFFAOYSA-N 248.326 1.410 0 40 BDAB Cc1sc2nc(C)n(C)c(=O)c2c1C 19992481 BLISYHUDGVINSP-UHFFFAOYSA-N 208.286 1.920 0 40 BDAB CN(C)CCNC(=O)c1cc(F)cc(F)c1 3312694 CUHWOPGICBSNNG-UHFFFAOYSA-N 228.242 1.256 0 40 BDAB COc1cccc([C@@H]2CCCN2CC(N)=O)c1 10225764 QDGJOJKHNUCVMO-LBPRGKRZSA-N 234.299 1.317 0 40 BDAB Cc1cc(N)nc(NCCc2ccc(O)cc2)n1 95117404 HZYREGVNUYPAJG-UHFFFAOYSA-N 244.298 1.727 0 40 BDAB O=C(N[C@@H]1CC[C@@H]1O)c1nccc2ccccc12 585298388 UYUHXHVWDGYSFD-NEPJUHHUSA-N 242.278 1.488 0 40 BDAB Cc1noc(C)c1C(=O)NCCCn1cccn1 30171552 PKJMXSPJXQFBFS-UHFFFAOYSA-N 248.286 1.308 0 40 BDAB C[C@H](NC(N)=O)C(=O)NCCC1=CCCCC1 30944528 WJOOXJYBLFGKSX-VIFPVBQESA-N 239.319 1.050 0 40 BDAB CC[C@H](Sc1nncn1C1CC1)C(=O)OC 40487663 CLNWDNDYNNNKJL-QMMMGPOBSA-N 241.316 1.657 0 40 BDAB O=C(O)c1cn(Cc2ccc(F)cc2F)nn1 50886534 IJJHBOIWBJWGHW-UHFFFAOYSA-N 239.181 1.303 0 40 BDAB CCCc1nc2ccccc2n1CC(N)=O 337048 VEMKEUDPNVERKD-UHFFFAOYSA-N 217.272 1.474 0 40 BDAB CN1C(=S)SC[C@@]1(O)c1ccccc1 343095 MTUAZYINQQBRTK-SNVBAGLBSA-N 225.338 1.795 0 40 BDAB Cc1nc(N[C@@H](C)C(=O)O)c2nc(C)oc2n1 205991 XTRGZFPYBZDSAM-BYPYZUCNSA-N 236.231 1.120 0 40 BDAB biogenic O=c1[nH]ccn2nc3c(c12)CCc1ccccc1-3 8804339 OYKLOGAGCDJKGD-UHFFFAOYSA-N 237.262 1.788 0 40 BDAB c1cn2c(n1)CN(Cc1nc(C3CC3)no1)CC2 97201125 QWPCEDKVCUWAIM-UHFFFAOYSA-N 245.286 1.159 0 40 BDAB CC[C@@H](Cc1ccco1)C(=O)NC(N)=O 2044838 JADZLJIXNYTJQH-ZETCQYMHSA-N 210.233 1.043 0 40 BDAB CO[C@H](C)C(=O)NCc1cn2ccsc2n1 79264896 FNKSFELKRIZQML-SSDOTTSWSA-N 239.300 1.047 0 40 BDAB O=C1NCCN[C@@H]1c1ccc(Cl)c(Cl)c1 51924893 PYBLTGJGVAFJCT-SECBINFHSA-N 245.109 1.754 0 40 BDAB COC[C@@H](C)OC(=O)Cc1ccccc1 8614336 CNGVNHIBFOQFDL-SNVBAGLBSA-N 208.257 1.807 0 40 BDAB O=C(NCC1CC1)c1nc(-c2ccncc2)no1 12406848 HGULVIPHAMIZHT-UHFFFAOYSA-N 244.254 1.271 0 40 BDAB Cc1[nH]c2ccc(C(=O)N[C@@H](C)CO)cc2c1C 35204891 HNVQAJBWXYUFKX-QMMMGPOBSA-N 246.310 1.895 0 40 BDAB O=C(c1ccco1)N1CCSC1=S 26476428 VMLQGPTXPHGMRC-UHFFFAOYSA-N 213.283 1.754 0 40 BDAB CCCc1noc([C@H](C)N2CCC(O)CC2)n1 44584303 YWNVPRXRNMPREI-VIFPVBQESA-N 239.319 1.540 0 40 BDAB C[C@H](C(=O)NCc1ccccc1F)n1cncn1 27580930 SKFSKJGQFBCNPV-SECBINFHSA-N 248.261 1.295 0 40 BDAB Cc1cc(C)n(CC(=O)NCC(C)C)n1 44889382 BDRQVYYRPCZWLQ-UHFFFAOYSA-N 209.293 1.272 0 40 BDAB Cc1cccc(CS(=O)(=O)NC2CC2)c1 24613963 MMOHJVJBRIKSDB-UHFFFAOYSA-N 225.313 1.577 0 40 BDAB Cc1ccc(NC(=O)C[C@H]2CNCCO2)c(C)n1 94665922 BHXYRASQQBMSSY-NSHDSACASA-N 249.314 1.015 0 40 BDAB CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1 58306682 UWEUTACYIBCUQM-UHFFFAOYSA-N 245.286 1.316 0 40 BDAB CC(C)NC(=O)N1C[C@H](C)O[C@H](C)C1 36393480 FGWUDWHOVBLSJS-DTORHVGOSA-N 200.282 1.214 0 40 BDAB Cc1cnc(NC(=O)CCCC(=O)O)s1 28225912 XNKWHCLOWHHNFX-UHFFFAOYSA-N 228.273 1.645 0 40 BDAB CC[C@H](C)C(=O)N(C)Cc1ccc(C(N)=O)cc1 29263328 FHRRRTKCPRFNBT-JTQLQIEISA-N 248.326 1.790 0 40 BDAB N[C@H](CC(=O)O)Cc1ccc(F)c(F)c1 2575638 LYHJWUKHUZUWDC-ZETCQYMHSA-N 215.199 1.309 0 40 BDAB Cn1cc(NC(=O)Nc2ccccn2)cn1 48349751 RXSILXQMNUXMKG-UHFFFAOYSA-N 217.232 1.459 0 40 BDAB NC[C@H](c1cccc(Cl)c1)N1CCOCC1 19262495 HQLHXIXXZOMPMB-GFCCVEGCSA-N 240.734 1.672 0 40 BDAB in-vitro C[C@H](NC(=O)NCc1cccs1)C(=O)O 5177837 IVVJGFLQVZDJEV-LURJTMIESA-N 228.273 1.020 0 40 BDAB Cc1noc(CNC(=O)N[C@@H](C)C(C)C)n1 66174427 AOUYULGQKPWQAQ-ZETCQYMHSA-N 226.280 1.222 0 40 BDAB Cc1ccc(OC[C@H]2CCCNC2)cn1 14631308 VGGVMJBXDMMNCJ-NSHDSACASA-N 206.289 1.768 0 40 BDAB CCOC(=O)[C@@H]1CCCN(CC(F)(F)F)C1 20348962 CVCURFIHQGOGMI-MRVPVSSYSA-N 239.237 1.824 0 40 BDAB CC(=O)CSc1nnc(NC2CC2)s1 8249348 GUEPFIHMNJHWTA-UHFFFAOYSA-N 229.330 1.794 0 40 BDAB Cn1c(CNC[C@H]2CCCO2)nc2ccccc21 70163033 QSWZCMRVVXRABJ-LLVKDONJSA-N 245.326 1.842 0 40 BDAB O=C(O)c1ccncc1NCc1ccco1 84485360 ZNWWSWJQMFNZDV-UHFFFAOYSA-N 218.212 1.985 0 40 BDAB in-vitro C[C@@H]1CCCN(c2ccc(-c3nnn[nH]3)cn2)C1 95267432 UMZXEBCIKALLRK-SECBINFHSA-N 244.302 1.498 0 40 BDAB COCOc1ccc(F)c(C(N)=O)c1F 97756604 BGBGYWLJENYTRV-UHFFFAOYSA-N 217.171 1.046 0 40 BDAB CC(C)CCOCc1c(CN)cnn1C 408715255 AGSXAKHEHUDCKO-UHFFFAOYSA-N 211.309 1.442 0 40 BDAB CC(C)C(=O)N1CC[C@@H](NCC2CC2)[C@H](C)C1 95402499 UFKZREJRNBWRPL-DGCLKSJQSA-N 238.375 1.879 0 40 BDAB COC(=O)C[C@@H](NC(N)=O)c1ccccc1C 73506842 OKNTXZZNDLOOGE-SNVBAGLBSA-N 236.271 1.268 0 40 BDAB O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)c1cccnc1 95961788 QOSLBJKYOWQZLE-PSASIEDQSA-N 234.255 1.065 0 40 BDAB CCC1CCC(NC(=O)[C@@H](C)NC(C)=O)CC1 74385702 QDFCVPABXNHSNX-OIKLOGQESA-N 240.347 1.596 0 40 BDAB OC[C@@H]1CNc2cc(C(F)(F)F)ccc2O1 75883501 AJVKFMRBXWPQPV-ZETCQYMHSA-N 233.189 1.871 0 40 BDAB Cc1ccccc1-c1n[nH]c(CC(=O)O)n1 26440594 VEHIQZPAUOMJDF-UHFFFAOYSA-N 217.228 1.407 0 40 BDAB CCCCN(CCCC)S(N)(=O)=O 28650923 CWJCHJJDYIRWMU-UHFFFAOYSA-N 208.327 1.092 0 40 BDAB in-vitro C[C@@H](N)[C@H]1CCCN(C(=O)c2ccoc2)C1 69725161 BVXLJWNAGBHENA-ZJUUUORDSA-N 222.288 1.479 0 40 BDAB CSCc1cccc(N2C(=O)CNC2=O)c1 554378738 GECPCEWXEVOOBH-UHFFFAOYSA-N 236.296 1.606 0 40 BDAB C[C@@H](N)CCN1CCc2ccccc2C1 37401867 BNCZXIZSYAGCLA-LLVKDONJSA-N 204.317 1.782 0 40 BDAB C[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1 39952814 KAVMCHJPDKAJKG-JTQLQIEISA-N 234.299 1.179 0 40 BDAB O=CN1CCC[C@H]1c1ccc(NC2CC2)nc1 72213765 CSYGEFLLWIRFNU-LBPRGKRZSA-N 231.299 1.949 0 40 BDAB CCN(CC)C(=O)c1n[nH]cc1Br 32611218 DZNSGRXXILEMHH-UHFFFAOYSA-N 246.108 1.654 0 40 BDAB O[C@]1(COc2ccccc2)CCCNC1 39645686 QTCCAWZJVSBZDK-GFCCVEGCSA-N 207.273 1.180 0 40 BDAB C[C@H](CN)Cn1cc(C(F)(F)F)cn1 70018517 IUSZBSGUGNBXLM-ZCFIWIBFSA-N 207.199 1.497 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2C[C@@H]2CN)cc1 217990584 HIAPVZWFYRGYFA-KOLCDFICSA-N 225.313 1.116 0 40 BDAB O=C(C1CC1)N1CCc2ccc(O)cc2C1 32921812 YRCXWZDBISQRNB-UHFFFAOYSA-N 217.268 1.687 0 40 BDAB C/C(=C/C(=O)O)C(=O)N[C@@H](C)c1ccccc1 35683968 VRIWFJGBBQETDF-QROTZFDESA-N 233.267 1.895 0 40 BDAB CCOC(=O)c1ncc(C(=O)O)cc1Cl 43828137 UDGFFHKENYPIQD-UHFFFAOYSA-N 229.619 1.610 0 40 BDAB COC(=O)c1cc(N)c(Cl)c(OC)c1 43827893 XUOMUTYNGPAHPH-UHFFFAOYSA-N 215.636 1.717 0 40 BDAB CO[C@@H](Cc1cc(C)ccc1C)C(=O)O 220302146 YZLFEMLWDRZGLN-NSHDSACASA-N 208.257 1.946 0 40 BDAB Cc1cccc(C[C@@]2(O)CCNC[C@H]2C)c1 229558811 HYQFCQATQJEQKH-OCCSQVGLSA-N 219.328 1.898 0 40 BDAB CCOC[C@@H](C)OC(=O)c1cn(C)nc1C 190736822 VJQQXOPJVFDCSU-MRVPVSSYSA-N 226.276 1.310 0 40 BDAB CC(=O)NCC1CCN([C@H]2CCSC2)CC1 225566677 FMZAUAZJZOZGMX-LBPRGKRZSA-N 242.388 1.340 0 40 BDAB COc1ccccc1NC(=O)[C@@H]1CCCN(C)C1 82325708 OPMVFKFQZWUDQY-LLVKDONJSA-N 248.326 1.976 0 40 BDAB CC(C)=C[C@@H](C)OC(=O)c1cnn(C)c1 195577071 ORHHHVHEYQZGME-SECBINFHSA-N 208.261 1.932 0 40 BDAB O=C1C[C@]2(CCNC2)CN1c1ccc(F)cc1 96238729 SCKCIDDVRNYOAP-ZDUSSCGKSA-N 234.274 1.542 0 40 BDAB Cc1nsc(N)c1I 95628410 LKGAGBHXQIEQPQ-UHFFFAOYSA-N 240.069 1.638 0 40 BDAB CCc1cnc(CN(C)[C@H](C)C(N)=O)s1 96448002 UGKATSVCNWGGFS-SSDOTTSWSA-N 227.333 1.011 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)COC2 96051243 CERIMDWNALZQGP-NXEZZACHSA-N 209.289 1.281 0 40 BDAB CS(=O)(=O)N1CCC[C@@H](c2nccs2)C1 114741567 HRZJWXIYIRCCKH-MRVPVSSYSA-N 246.357 1.282 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)[C@@H]1C[C@H]1C)C2 575403884 PJQKCQCDGZBKOY-KXUCPTDWSA-N 241.356 1.375 0 40 BDAB CN1C[C@@H]2CCN(Cc3ccccc3)[C@H]2C1 575447511 BHOQHYOAFUMULA-KBPBESRZSA-N 216.328 1.823 0 40 BDAB O=C(CN1C[C@H]2CCC[C@@H]2C1)NCc1ccco1 152721559 OJYQFDDALCZNRM-VXGBXAGGSA-N 248.326 1.628 0 40 BDAB Cc1cnc([C@@H](C)N2CCNCC2)s1 70996253 TVEVWFQZSAVYHP-SECBINFHSA-N 211.334 1.418 0 40 BDAB in-vitro Nc1ncnc(C2CC2)c1Br 85462791 JPSXIRLBBFYDEY-UHFFFAOYSA-N 214.066 1.699 0 40 BDAB CC(C)c1cc(NC(=O)[C@@H](C)n2cncn2)[nH]n1 76965628 CIGONVDCCYUXJC-MRVPVSSYSA-N 248.290 1.324 0 40 BDAB C[C@@H](O)CN(C)c1ccc(OC(F)F)cn1 195575084 DHUVYGVFQSTOOT-SSDOTTSWSA-N 232.230 1.500 0 40 BDAB CCOc1ccccc1C(=O)NC1CCNCC1 1346210 OANLMFBPQNBRKC-UHFFFAOYSA-N 248.326 1.567 0 40 BDAB CN1CCN(CCc2cccc(N)c2)CC1 20192051 BUKDRFCAGJUZMF-UHFFFAOYSA-N 219.332 1.059 0 40 BDAB in-vitro OC1(CN2CCc3ccccc32)CCOCC1 152485359 IJSAEIWFQBLVIG-UHFFFAOYSA-N 233.311 1.591 0 40 BDAB Cc1cc(=O)n(Cc2ccncc2)nc1C 585383760 FIQOCVGFMQUOIU-UHFFFAOYSA-N 215.256 1.303 0 40 BDAB CCOC(=O)NC1=NCC(C)(C)S1 5030620 CZEIBSAVAGQHMI-UHFFFAOYSA-N 202.279 1.614 0 40 BDAB Cc1cccc(/C=C/c2cccc[n+]2[O-])[n+]1[O-] 17060847 CIZCZHAWPFCCQG-CMDGGOBGSA-N 228.251 1.432 0 40 BDAB O=c1cc(O)[nH]c2c(Br)cccc12 164708392 YMZASLVENRUONX-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB CC(C)C(=O)N1CC[C@H](Oc2ncccn2)C1 575605085 HGGXDNZLMDDFQA-JTQLQIEISA-N 235.287 1.112 0 40 BDAB C[C@@H](NC(=O)c1cccnc1)c1cnn(C)c1 27919123 WRGRCVCLBBMSMH-SECBINFHSA-N 230.271 1.306 0 40 BDAB CC[C@H](Sc1nc(C)cc(N)n1)C(=O)OC 29914943 LIBROHYOHRHXGL-ZETCQYMHSA-N 241.316 1.411 0 40 BDAB CCOC(=O)C(=O)Nc1ccc2cn[nH]c2c1 49027217 ZUEOLGJUSKUIJA-UHFFFAOYSA-N 233.227 1.065 0 40 BDAB Cn1ccc(Br)c1C(=O)O 98179491 XZHLPPIIYRFZPD-UHFFFAOYSA-N 204.023 1.486 0 40 BDAB NC(=O)[C@@H]1CCCN1Cc1cc(F)cc(F)c1 179577058 VRHCXBYNQUONAS-NSHDSACASA-N 240.253 1.415 0 40 BDAB COc1cc(C(=O)O)c2c(c1OC)C(=O)CC2 8035 QJLPMQHRISPJEE-UHFFFAOYSA-N 236.223 1.531 0 40 BDAB in-vitro CCN(CC)S(=O)(=O)c1ccc(OC)cc1 29548 SQBRAFDGBCHZRI-UHFFFAOYSA-N 243.328 1.726 0 40 BDAB CCOc1ccc(CC(N)=O)cc1OCC 72344 KIADQWSSNHTVNK-UHFFFAOYSA-N 223.272 1.512 0 40 BDAB CCc1nnsc1C(=O)N1CCSCC1 40541965 LYDXVKMJQMJGQZ-UHFFFAOYSA-N 243.357 1.290 0 40 BDAB CNC[C@@H]1CCCN(C(=O)c2cccn2C)C1 40595972 QCGBPULKGKNMQF-NSHDSACASA-N 235.331 1.097 0 40 BDAB CCOC(=O)c1c(O)c2ccccc2[n+]([O-])c1C 343748 CVWDSTYZXVGWJZ-UHFFFAOYSA-N 247.250 1.664 0 40 BDAB C[C@@H]1Oc2ccccc2C(=O)N(C)C1=O 21525254 MXUFFFAVULMRNB-ZETCQYMHSA-N 205.213 1.066 0 40 BDAB Cc1ccc(Nc2ncnc(N)n2)cc1 89474 LBFNSNKYVMKEFX-UHFFFAOYSA-N 201.233 1.506 0 40 BDAB C[C@H]1CCc2c(sc3ncn4nnnc4c23)C1 90052 ZLKDPOCKQPOGAY-LURJTMIESA-N 245.311 1.859 0 40 BDAB CCc1nnnn1Cc1c(C)cccc1C 77935086 MLXKXUQKWGMNHF-UHFFFAOYSA-N 216.288 1.901 0 40 BDAB CCn1ncc(Cn2cc(N)cn2)c1C 2578485 HWCLCODOKQIWHE-UHFFFAOYSA-N 205.265 1.038 0 40 BDAB Cc1cccc(N2CCN(C3COC3)CC2)c1 1888853749 COTDWCBLHPDPPH-UHFFFAOYSA-N 232.327 1.516 0 40 BDAB CCN(C[C@@H](C)C(=O)O)C(=O)OC(C)(C)C 61215142 VXAUDAPBLIWBIB-MRVPVSSYSA-N 231.292 1.964 0 40 BDAB Cc1ccc(CN(C)C(=O)c2nccnc2N)o1 22990428 FFERFPHZBAONIL-UHFFFAOYSA-N 246.270 1.232 0 40 BDAB CC[C@@H](C)[C@@H](N)CN(C)C1CCN(C)CC1 20073297 WOLISEURCOIINU-YPMHNXCESA-N 227.396 1.386 0 40 BDAB NCCc1noc(-c2ccccc2Cl)n1 8729383 QOYKDRXWELIAFP-UHFFFAOYSA-N 223.663 1.891 0 40 BDAB CCn1cc(-c2cc(CN)no2)c(C)n1 26545434 CFSDPGILWHMDTO-UHFFFAOYSA-N 206.249 1.325 0 40 BDAB COC[C@@H](C)NCCc1ccc(F)cc1 53172008 XHXLNIRXMTWEBN-SNVBAGLBSA-N 211.280 1.993 0 40 BDAB O=C(NC(=O)[C@H]1CCCCC1=O)c1ccccc1 1463395 MEHLKZCCDKLFJV-NSHDSACASA-N 245.278 1.702 0 40 BDAB Cc1cc(N2CCC(O)CC2)nc(Cl)n1 52814207 WXHMUSFWXFWFTF-UHFFFAOYSA-N 227.695 1.400 0 40 BDAB C[C@@H](c1nnc2n1CCCCC2)n1cc(N)cn1 35655649 UVUXAHFQLNZFFE-VIFPVBQESA-N 246.318 1.393 0 40 BDAB CONC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 119331308 CUFKSRWWPCNTGK-RNFRBKRXSA-N 240.225 1.968 0 40 BDAB CCCNC(=O)NC[C@H]1Cc2ccccc2O1 28406658 ODXFRGYSGKBWKS-LLVKDONJSA-N 234.299 1.699 0 40 BDAB CC(C)N1CN(CCC(=O)O)CSC1=S 36421788 LFDZQTLAQGMEAE-UHFFFAOYSA-N 248.373 1.420 0 40 BDAB O=C(O)c1nc(C2CC2)n(-c2ccccc2)n1 36879551 OKHTXDLPXCPMNK-UHFFFAOYSA-N 229.239 1.843 0 40 BDAB in-vitro CCOC(=O)c1ccc(OC[C@H]2CCNC2)cc1 38580852 QNUWRKPXOKSTET-NSHDSACASA-N 249.310 1.852 0 40 BDAB COc1ccc(-c2noc(CCN)n2)cc1 3882674 AQZACEUGSCZILP-UHFFFAOYSA-N 219.244 1.246 0 40 BDAB in-vitro OCCCNc1ncnc2c1[nH]c1ccccc12 13865214 BPWBNFPGYQJRFZ-UHFFFAOYSA-N 242.282 1.905 0 40 BDAB CCNS(=O)(=O)c1ccc(C)cc1C 13938539 VJLITYUIZROWBC-UHFFFAOYSA-N 213.302 1.602 0 40 BDAB CC(C)(NC(=O)[C@@H]1CNC(=O)C1)c1ccccc1 65406005 NTGXNPXBATVQGP-JTQLQIEISA-N 246.310 1.174 0 40 BDAB Cc1cc(C)c(S(=O)(=O)O)c(C)n1 6485561 YFTHYBONGWTVCK-UHFFFAOYSA-N 201.247 1.254 0 40 BDAB O=C(O)[C@@H](c1ccccc1)n1ccnc1 19410695 ZNWFXLJDXGTGKK-SNVBAGLBSA-N 202.213 1.557 0 40 BDAB Nc1nnc(-c2ccc(Cl)cc2)c[n+]1[O-] 4772368 HNEFCWWIKYPUBS-UHFFFAOYSA-N 222.635 1.013 0 40 BDAB Cc1ccc(CNC(=O)C[C@@H](C)CC(=O)O)o1 4784802 ZNKIGPITZKIXCO-MRVPVSSYSA-N 239.271 1.705 0 40 BDAB CN1C(=O)Cc2cc(-c3csc(N)n3)ccc21 7321482 GVQDWPZYHPJXRN-UHFFFAOYSA-N 245.307 1.911 0 40 BDAB C[C@H]1CC[C@@H](N)CN1Cc1ccccc1 68593145 JKSBJAIJUUQUJS-WCQYABFASA-N 204.317 1.998 0 40 BDAB in-vitro Cc1ccc([C@H](C)NC[C@]2(O)CCOC2)s1 90849288 FOGIEAXULJVSPO-CMPLNLGQSA-N 241.356 1.859 0 40 BDAB COC(=O)c1cc(Cl)cc(OC)n1 98177825 CNYVZFKMCNDPOD-UHFFFAOYSA-N 201.609 1.530 0 40 BDAB in-vitro NC(=O)c1cc(O)ccc1C(F)(F)F 95723001 TVWCJJTUBONMMR-UHFFFAOYSA-N 205.135 1.510 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc2C1 37516660 NWMMXWXIXTYJDQ-NEPJUHHUSA-N 245.278 1.292 0 40 BDAB CCOCc1nn(C)cc1Br 408717081 VNYOVOWTQJWGEB-UHFFFAOYSA-N 219.082 1.719 0 40 BDAB CN(C)Cc1ccc(NC(N)=S)cc1 20160451 RJSUNRSLCNJWIC-UHFFFAOYSA-N 209.318 1.404 0 40 BDAB O=C(O)c1cccn2c(C(F)(F)F)nnc12 36241258 POKBEWMSUDHFMH-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB CC(C)Cc1nc(=N[C@H]2C[C@@](C)(O)C2)s[nH]1 517020122 ISRIIYYQMFQDNX-DKTWLAJQSA-N 241.360 1.484 0 40 BDAB Cc1ccc(Cn2ncc3c(N)ncnc32)cc1 3852625 XLRHCLBZPZRQKD-UHFFFAOYSA-N 239.282 1.765 0 40 BDAB biogenic COc1cccc(C(=O)NCc2noc(C)n2)c1 33735281 ZGTXXLPTKACMNJ-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB Cc1cccc(CN2C(=O)NC(C)(C)C2=O)c1 32910389 REXFLLFPPOGWJD-UHFFFAOYSA-N 232.283 1.825 0 40 BDAB Cc1nc(NN)c2oc3ccccc3c2n1 38548944 JDWDBURFDQAMAF-UHFFFAOYSA-N 214.228 1.970 0 40 BDAB C[C@@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12 38847052 XRIARWQZLGCQDM-MWLCHTKSSA-N 245.330 1.392 0 40 BDAB in-vitro CC(C)n1ncc2c1CC[C@@H](C(=O)O)C2 75945148 JADMZBNAUXKSGH-MRVPVSSYSA-N 208.261 1.654 0 40 BDAB CN(CC(=O)O)[C@H]1CCN(Cc2ccccc2)C1 79393348 PDAXLJYCSSGKNG-ZDUSSCGKSA-N 248.326 1.277 0 40 BDAB Cc1nc(N2CCOCC2)ccc1[C@@H](C)O 72224595 QHUOORCOLOQQBY-SNVBAGLBSA-N 222.288 1.280 0 40 BDAB Clc1cccc2onc(N3CCNCC3)c12 72209006 QTMJOGJBCTZOPB-UHFFFAOYSA-N 237.690 1.891 0 40 BDAB CCOC(=O)[C@H](N)C1(N2CCCC2)CCCC1 72210551 IQZALQICGRCWAB-NSHDSACASA-N 240.347 1.285 0 40 BDAB O=C(O)[C@@H]1CCCCN1c1cc(Cl)ncn1 72203532 XUUCQRCKQZVARS-ZETCQYMHSA-N 241.678 1.574 0 40 BDAB CN(Cc1ccc(Cl)nc1)[C@H]1CCCNC1 72203356 SJZYYEMXHFHPNN-NSHDSACASA-N 239.750 1.919 0 40 BDAB Cc1ccc(NC(=O)C(=O)N2CCCC2)cc1 48723953 HKQOIRZNARUPPA-UHFFFAOYSA-N 232.283 1.556 0 40 BDAB Nc1ccc(N2CCNCC2)c(Cl)c1 41138944 AYFVRBCMOJCHKE-UHFFFAOYSA-N 211.696 1.332 0 40 BDAB Clc1nccnc1N1CCSCC1 43537531 AFHLXRFCAIOOME-UHFFFAOYSA-N 215.709 1.683 0 40 BDAB O=c1[nH]c2cccc(O)c2cc1Br 40564650 FRFNVCCFWPMVSJ-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB Cc1ccc(CNC(=O)[C@H]2CCCN(C)C2)cc1 82305811 FWYVSUHKTKWJEY-AWEZNQCLSA-N 246.354 1.953 0 40 BDAB CCO[C@H](C)C(=O)O[C@H]1CCC[C@@H](OC)C1 195572185 RTQWHOMZHPTGFQ-MXWKQRLJSA-N 230.304 1.912 0 40 BDAB C[C@@H]1CN(CC(F)(F)F)CC[S@@](=O)C1 335697649 WCPJJPRVPTXSOE-NXSYQRQQSA-N 229.267 1.249 0 40 BDAB CCn1c(C)cc(=O)c2ccc(N)cc21 95534947 XFPTZOSXFDHFLP-UHFFFAOYSA-N 202.257 1.912 0 40 BDAB COc1ncccc1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1 96045716 JUKGKTYGGSNWMZ-KGYLQXTDSA-N 248.326 1.699 0 40 BDAB Cc1cccc(N2CC[C@@H](OCCN)C2)c1 96528317 QKKBEBFYQGOTMF-CYBMUJFWSA-N 220.316 1.549 0 40 BDAB CCn1cc(-c2nc(CN)cs2)c(C)n1 95093941 PZAIDNKXPGJPTG-UHFFFAOYSA-N 222.317 1.794 0 40 BDAB CC(C)(C)OC(=O)NCC12CCC(CC1)N2 91675847 GZEKNMTVWUYRAN-UHFFFAOYSA-N 226.320 1.796 0 40 BDAB COC[C@@H]1CN(Cc2cncs2)C[C@@H](C)O1 249208021 SCFXSQIDWXEZRK-ZJUUUORDSA-N 242.344 1.379 0 40 BDAB CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccncc1)C2 248376270 CCWPVNHLHLJSGU-XQQFMLRXSA-N 246.310 1.721 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@@H]1c1ccc(F)cc1 256053350 RCKAXZQXQSZYPS-MNOVXSKESA-N 236.290 1.835 0 40 BDAB Cn1cccc1CN1CC[C@H](c2ccn[nH]2)C1 257305978 SSIFOJVDHHCWRA-NSHDSACASA-N 230.315 1.738 0 40 BDAB O=C1OCC[C@H]1n1cc(-c2ccccc2)nn1 84709410 IDCXIPUWCDAKED-LLVKDONJSA-N 229.239 1.433 0 40 BDAB O[C@@H]1CCCN(c2ncnc3cc(F)ccc23)C1 72883080 XLRNYGKLWKILLG-SNVBAGLBSA-N 247.273 1.730 0 40 BDAB NC[C@@H](O)c1ccc(OC(F)(F)F)cc1 20216701 WRLVESWELOBVJS-MRVPVSSYSA-N 221.178 1.577 0 40 BDAB OCc1nnc(S)n1-c1ccc(F)cc1 96530440 OYHGMRDGLTWHBL-UHFFFAOYSA-N 225.248 1.187 0 40 BDAB Fc1ccc2nc(CN3CCNCC3)ccc2c1 96837478 JJOPJMLAHFWISE-UHFFFAOYSA-N 245.301 1.779 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCN[C@@H](C)C2)c1 88059059 HDLOIYHQZXFBRS-LBPRGKRZSA-N 232.327 1.737 0 40 BDAB CN(C)C(=O)c1cc(NC(=O)C2CCC2)ccn1 78711383 BYVZQPOYAJJPAS-UHFFFAOYSA-N 247.298 1.522 0 40 BDAB Brc1ccnc2c1OCCN2 95764347 VOKFUFIQTWXBKL-UHFFFAOYSA-N 215.050 1.648 0 40 BDAB COC[C@H](C)C(=O)N[C@@H](CO)c1ccccc1 97232944 VOVOYSMLCQYPEP-JQWIXIFHSA-N 237.299 1.119 0 40 BDAB CC(C)(C)NSC(=S)N1CCOCC1 27636 SXJUCAYPPGXJEK-UHFFFAOYSA-N 234.390 1.640 0 40 BDAB Cn1cccc1CNCCCn1ccnc1 5066066 NKAIMZFDQFPEJG-UHFFFAOYSA-N 218.304 1.402 0 40 BDAB COc1ccc(OC)c(C[C@H](C)C(=O)O)c1 11976624 HZJIVKCFJMZADC-QMMMGPOBSA-N 224.256 1.967 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 19413304 LNZBVBAFRSDMAX-LBPRGKRZSA-N 247.294 1.938 0 40 BDAB CCN[C@H]1CN(C(C)=O)C2(CCCCC2)C1 205701887 YYHFSOARHFEWDW-GFCCVEGCSA-N 224.348 1.920 0 40 BDAB Nc1cccnc1NCc1cccnc1 20278656 DFJJUSIKXUQOSH-UHFFFAOYSA-N 200.245 1.671 0 40 BDAB in-vitro CC(C)Nc1nnc(S[C@H](C)C(N)=O)s1 9913160 PJVHPOAQHGTHSV-RXMQYKEDSA-N 246.361 1.324 0 40 BDAB CO[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 78452741 AROWJXOWPLMEPM-STQMWFEESA-N 249.310 1.669 0 40 BDAB CN1CC[C@H](Oc2ccc(C3CC3)nn2)C1 585651514 DRVJBKSDARAUCC-JTQLQIEISA-N 219.288 1.437 0 40 BDAB CON(C)C(=O)c1nc(SC)ncc1Cl 32779840 VRMKBTHESGRRGF-UHFFFAOYSA-N 247.707 1.485 0 40 BDAB NC(=O)CCN1CC=C(c2ccc(O)cc2)CC1 32854356 YWSZQLMDHKHBLB-UHFFFAOYSA-N 246.310 1.357 0 40 BDAB Cc1cc(C)cc(N2N=C(C(=O)O)CCC2=O)c1 21951830 WGPWFKCYNQNQGJ-UHFFFAOYSA-N 246.266 1.871 0 40 BDAB COc1ccc(NC(N)=S)cc1F 37290768 HZFJWZZVBHYNSN-UHFFFAOYSA-N 200.238 1.490 0 40 BDAB in-vitro CC(=O)Nc1ccccc1CNc1nc(C)no1 97045266 GTGPMHGAGNBVJT-UHFFFAOYSA-N 246.270 1.949 0 40 BDAB C[C@@H](c1ccccc1F)[S@@](=O)CCO 97046667 DTOHWZTUGKGUKF-RMLUDKJBSA-N 216.277 1.628 0 40 BDAB CCN(C[C@H](C)C(=O)O)C(=O)OC(C)(C)C 61215143 VXAUDAPBLIWBIB-QMMMGPOBSA-N 231.292 1.964 0 40 BDAB COCc1n[nH]c(N)c1-c1cccc(OC)c1 22126340 KBJZOEPUZZKMOU-UHFFFAOYSA-N 233.271 1.814 0 40 BDAB COC1=NS(=O)(=O)[C@@H]2CCCCCC[C@@H]2O1 1711396 DKRNKMDTXCDBQE-DTWKUNHWSA-N 247.316 1.440 0 40 BDAB N[C@H](Cc1ccc(Cl)cc1)P(=O)(O)O 1720849 KLZAEWIQOMRESW-QMMMGPOBSA-N 235.607 1.345 0 40 BDAB CC1(C)C[C@@H](NC(=O)c2ccccc2)C(=O)O1 1868707 YYYXENLJYDGFER-SNVBAGLBSA-N 233.267 1.511 0 40 BDAB CC(C)CNC(=O)C(=O)N[C@H](C)c1ccccc1 3072961 SKSWATLKVUUKNX-LLVKDONJSA-N 248.326 1.636 0 40 BDAB CCOC(=O)COc1ccc(CCN)cc1 37490440 MEEXXWXSOPKRTC-UHFFFAOYSA-N 223.272 1.130 0 40 BDAB CCCCSc1nnc(O)nc1S 8637296 RNSAWXNPGNKUAP-UHFFFAOYSA-N 217.319 1.758 0 40 BDAB CCN1CCN(C(=O)c2cccc(N)c2C)CC1 8703655 LPOMNWHWKCHAGS-UHFFFAOYSA-N 247.342 1.355 0 40 BDAB NC(=O)[C@H](NC(=O)C1CCCC1)c1ccccc1 54550603 MHIJUMRAOIGTIE-GFCCVEGCSA-N 246.310 1.519 0 40 BDAB CCOC(=O)c1cn(CO)nc1C(F)(F)F 59788693 AGRNJNXPEHSAKV-UHFFFAOYSA-N 238.165 1.028 0 40 BDAB Cc1ccnc(C(=O)Nc2nccs2)n1 56906753 MFIYSPOYLXUVFH-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CCc1c(N)c(=O)n(-c2ccccc2)n1C 34977623 KXUCRLULPSOFIJ-UHFFFAOYSA-N 217.272 1.321 0 40 BDAB NC[C@@H](C(=O)O)c1ccc(Br)cc1 44196522 SNAGBOTXHOSREW-MRVPVSSYSA-N 244.088 1.576 0 40 BDAB OCc1cc(Br)c2c(c1)CCO2 72482052 FUUZXKAWKKIDRQ-UHFFFAOYSA-N 229.073 1.876 0 40 BDAB CCCn1nnnc1CN(C)Cc1ccccc1 58049893 SPTOQEAGEIHDAY-UHFFFAOYSA-N 245.330 1.715 0 40 BDAB O=C(NCC1(O)CCCCC1)Nc1ccncc1 58217409 BYQNVMCWUDUVNA-UHFFFAOYSA-N 249.314 1.898 0 40 BDAB CN[C@H](CN)c1cc(Br)ccc1F 50269865 OMTKJAYXDQFZKH-SECBINFHSA-N 247.111 1.807 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1F 57954766 NQOILYFWVMIQGG-GZMMTYOYSA-N 237.230 1.430 0 40 BDAB O=C(NCc1cccs1)C1CCOCC1 69753951 WYLLWOLLSGMBPW-UHFFFAOYSA-N 225.313 1.791 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)[C@@H]1C[C@H]1C 59881424 YMXDXNIJWBUTAM-RKDXNWHRSA-N 213.277 1.212 0 40 BDAB CCOC(=O)c1c(C)[nH]c(C(=O)NOC)c1C 11740141 MIPSULMJZNGEIB-UHFFFAOYSA-N 240.259 1.099 0 40 BDAB CN(Cc1ccc(F)cc1)C(=O)[C@H]1CCCO1 12979394 WOSQGMQDTWFLAG-GFCCVEGCSA-N 237.274 1.963 0 40 BDAB CS(=O)(=O)c1ccc(O)c(Cl)c1 3621184 NKCJTSDDCIJRLT-UHFFFAOYSA-N 206.650 1.449 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCCC1=O 71373237 PIPZKCGWDNCYRJ-MRVPVSSYSA-N 213.277 1.880 0 40 BDAB in-vitro CN1C(=O)S[C@H](Nc2ccccc2)C1=O 4450717 NYONKYOVBVHEOI-QMMMGPOBSA-N 222.269 1.750 0 40 BDAB COCCNC(=S)NNc1ccccc1 4718068 WDCHNCIMCWOTTK-UHFFFAOYSA-N 225.317 1.124 0 40 BDAB O=C(NC1CCCCC1)c1n[nH]nc1S 6760958 JRUIEVUSJMRVMQ-UHFFFAOYSA-N 226.305 1.156 0 40 BDAB COc1cc(CNC2CC2)cc(OC)c1 19840830 BTBDLUOYLCXSMK-UHFFFAOYSA-N 207.273 1.956 0 40 BDAB C[C@@H]([C@@H](C)NCC(C)(C)O)n1cccn1 69493314 SFAXRQFPSLQWQQ-ZJUUUORDSA-N 211.309 1.193 0 40 BDAB CC(C)=CCN1C[C@@H](C(N)=O)CC[C@@H]1C 69509135 FKJSFZIRCGMALS-QWRGUYRKSA-N 210.321 1.538 0 40 BDAB Cc1cnn(C2CN(Cc3c(C)noc3C)C2)c1 71876741 ZASFSXGKLDXEPW-UHFFFAOYSA-N 246.314 1.853 0 40 BDAB O=S(=O)(c1ccccc1F)N1CCCO1 96501443 ZBEXPNPZIGTTDQ-UHFFFAOYSA-N 231.248 1.152 0 40 BDAB CCCN(C)C(=O)[C@H]1CCCCC[C@H]1N 87221951 HTLDGZNTGDVFGG-WDEREUQCSA-N 212.337 1.762 0 40 BDAB O=c1[nH]c2ccccc2cc1C1CCNCC1 95643032 KNBOBBCYHBUEHF-UHFFFAOYSA-N 228.295 1.995 0 40 BDAB CCCCCC(=O)N1CCC(C(=O)O)CC1 20362431 SSOVCMPITLGMSM-UHFFFAOYSA-N 227.304 1.890 0 40 BDAB Cc1c(O)cccc1C(=O)N[C@@H]1CCOC1 95978003 VZFHHDCWIKCFLE-SECBINFHSA-N 221.256 1.219 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(N)c2)C[C@@H](C)O1 21958656 WOLQQQDISBPSHC-NXEZZACHSA-N 234.299 1.518 0 40 BDAB CCCC(=O)N(CC(F)(F)F)[C@@H]1CCOC1 89949354 YAVZJWKARUIHPN-MRVPVSSYSA-N 239.237 1.966 0 40 BDAB CCOC(=O)[C@@H]1CCc2ccccc2[C@H]1O 34091319 BQOKNTVDUOXHFI-VXGBXAGGSA-N 220.268 1.846 0 40 BDAB COc1ccc([C@H]2[C@H](CN)CCN2C)cc1 68592484 LDYZMXLDCPUKFZ-AAEUAGOBSA-N 220.316 1.647 0 40 BDAB Nc1ccc2ccc(CC(=O)O)cc2n1 32501192 IZLNOOKYITUHTL-UHFFFAOYSA-N 202.213 1.444 0 40 BDAB CC(C)(COCC(=O)O)NC(=O)OC(C)(C)C 34458594 MDTMSMLZHVQGPA-UHFFFAOYSA-N 247.291 1.391 0 40 BDAB c1coc(CN2CCN[C@H]3CCC[C@H]32)c1 218839851 MTDIBQMZBJQULT-NWDGAFQWSA-N 206.289 1.606 0 40 BDAB COCCNc1cccc([C@H]2CCCN2)n1 72386637 IHEPCZZSKYWUTM-SNVBAGLBSA-N 221.304 1.564 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C(=O)O)[C@@H]21 216278152 YYPAAJPKVQFPKB-GJMOJQLCSA-N 227.260 1.326 0 40 BDAB CNc1ncc([C@@H]2CCCN2C=O)cc1C 72218967 RYQXTUCLEKPGFT-NSHDSACASA-N 219.288 1.725 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@](C)(O)CN 72207967 YSFVCYSQTOZXKF-SKDRFNHKSA-N 244.335 1.096 0 40 BDAB COC(=O)[C@@H]1CCc2cc(OC)ccc2C1 39383367 RVRLWBZKHLMAEM-LLVKDONJSA-N 220.268 1.973 0 40 BDAB Nc1ccc(C=O)c(I)c1 75629631 WXCCXEXBSOGFNL-UHFFFAOYSA-N 247.035 1.686 0 40 BDAB CCOc1cccc(NC(=O)CCN)c1 8732987 RPELYPWHUYEVTE-UHFFFAOYSA-N 208.261 1.373 0 40 BDAB CCOC(=O)c1ccc(NC[C@@H](C)O)nc1 35199967 LWPPAJQRWPHVKV-MRVPVSSYSA-N 224.260 1.051 0 40 BDAB CN(C)CC(=O)N1CCC[C@H](c2ccncc2)C1 72382045 NTPSEWMCIFGLGN-ZDUSSCGKSA-N 247.342 1.349 0 40 BDAB O=C(O)c1cn[nH]c1Cc1cccs1 71980897 ZHKJEBJEGUQECA-UHFFFAOYSA-N 208.242 1.760 0 40 BDAB CCc1ccc(OCCN2CCCNCC2)cc1 41302303 ZDMMTPLIYLZHTR-UHFFFAOYSA-N 248.370 1.923 0 40 BDAB CCOCSc1nnnn1C1CCCC1 225583351 SFRQIEXOMBECSX-UHFFFAOYSA-N 228.321 1.874 0 40 BDAB COc1cccc(N2CCC[C@H]2C(=O)O)c1 82713240 YHRRQURHIGUHHG-NSHDSACASA-N 221.256 1.749 0 40 BDAB COCC(=O)c1ccc(N2CCOCC2)cc1 43504933 LTEGWWLXXVEYBD-UHFFFAOYSA-N 235.283 1.352 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)C[C@H]1CCCNC1 88247620 HXRMBJYKFKADGB-ZJUUUORDSA-N 228.336 1.045 0 40 BDAB Cn1nc(OCCF)c2cc(N)ccc21 225771329 GKHDSQXVRYKBTL-UHFFFAOYSA-N 209.224 1.504 0 40 BDAB COC(=O)[C@H]1CC(=O)C[C@H](C(F)(F)F)C1 225757584 UZIVJGQTCQUMMX-PHDIDXHHSA-N 224.178 1.707 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccc(OC)c(Cl)c1 84553916 DPUQNKMXEAFZDF-LLVKDONJSA-N 243.690 1.868 0 40 BDAB C[C@@H](N)[C@@H]1CCCN1C(=O)OC(C)(C)C 48045961 WTRLYNKEEJOIGJ-BDAKNGLRSA-N 214.309 1.733 0 40 BDAB O=C(O)[C@H]1CC(=O)N(C2CC2)[C@@H]1c1ccccc1 40162863 DFDYQFDORBLAGV-WCQYABFASA-N 245.278 1.823 0 40 BDAB Cc1ccnc(C2(CN)CCOCC2)c1 82932859 QZHXHUWNXVXTFP-UHFFFAOYSA-N 206.289 1.397 0 40 BDAB NCC1([C@@H](O)c2cccc(F)c2)CCOCC1 85395853 CLIHHDMJTLSWAH-LBPRGKRZSA-N 239.290 1.615 0 40 BDAB CCCCc1cc(NC(=O)COC)on1 81760263 HWVRDGCOYBBGAK-UHFFFAOYSA-N 212.249 1.602 0 40 BDAB COC(=O)Cn1cnc(-c2ccccc2F)n1 85385451 ZXQXLXAGJZBWPK-UHFFFAOYSA-N 235.218 1.257 0 40 BDAB CCN1CC(=O)N(c2ccc3[nH]ccc3c2)C1=O 335246450 GEXYLFVURZVENO-UHFFFAOYSA-N 243.266 1.956 0 40 BDAB O=C(c1ccon1)N1CCOC2(CCCC2)C1 95422741 VFCGJUBCZRLQMP-UHFFFAOYSA-N 236.271 1.460 0 40 BDAB Cc1cccc(NC[C@@H](C)N2CCN(C)CC2)n1 97096577 ODHGSIQDTLHDAS-CYBMUJFWSA-N 248.374 1.438 0 40 BDAB COC(=O)CN1CCCN(C2CCCC2)CC1 96415716 BJVUJAVBFOCUIT-UHFFFAOYSA-N 240.347 1.110 0 40 BDAB C[C@]1(CO)CCC[C@@H]1NC(=O)Nc1cccnc1 96434092 ISQZOMGWARGNTE-WCQYABFASA-N 249.314 1.754 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@H]2CNCC[C@@H]21 96249210 FTALEENNIGJITL-AAEUAGOBSA-N 248.301 1.650 0 40 BDAB CC(C)c1csc(COCC(=O)O)n1 96528210 FHECTKAEZXWBEP-UHFFFAOYSA-N 215.274 1.868 0 40 BDAB C[C@]1(O)CCCN([C@@H]2Cc3ccccc3[C@@H]2O)C1 96493125 KBPZKKJOIOEQIP-ILXRZTDVSA-N 247.338 1.492 0 40 BDAB O=S(=O)(CCO)CCc1ccccc1Cl 96461500 WYPYIJVINCJIAK-UHFFFAOYSA-N 248.731 1.290 0 40 BDAB CC(C)(N)COc1cc(Br)ccn1 91356050 LCRGRSLAHWKROT-UHFFFAOYSA-N 245.120 1.960 0 40 BDAB CC(C)[C@@H]1CCC(=O)N1[C@H]1CCCNC1 256054291 VSYYGCWDQMHTMI-QWRGUYRKSA-N 210.321 1.385 0 40 BDAB CC(C)NC(=O)NCC1(N)CCCCC1 41044042 WWEXPCVBKRSHTO-UHFFFAOYSA-N 213.325 1.356 0 40 BDAB CC(C)Cn1c(O)nnc1C1CCOCC1 585651771 SQTFKTNVTIBNGF-UHFFFAOYSA-N 225.292 1.534 0 40 BDAB CCS(=O)(=O)c1cc(N)ccc1Cl 72266438 UVYLVOZPDFVDFE-UHFFFAOYSA-N 219.693 1.716 0 40 BDAB in-vitro CSc1nccc(N2C[C@H](C)O[C@@H](C)C2)n1 1166968713 PNSCGFJPPPBOFP-IUCAKERBSA-N 239.344 1.812 0 40 BDAB CN(C)C(=O)CN1CCC(c2ccncc2)CC1 19695506 YLBAISMFYJBKHW-UHFFFAOYSA-N 247.342 1.349 0 40 BDAB Cc1ccc(OCC(=O)NCC(C)C)cn1 58007093 APRDBNVEDMFBFL-UHFFFAOYSA-N 222.288 1.541 0 40 BDAB CCN(C)C(=O)NCCCOC1CCOCC1 74542131 CBIWSCYQOBOTCX-UHFFFAOYSA-N 244.335 1.233 0 40 BDAB Cc1csc(NC(=O)NCc2ncc[nH]2)n1 89705764 LDJCZFCADQNMBG-UHFFFAOYSA-N 237.288 1.496 0 40 BDAB CCCCS(=O)(=O)N[C@H](C)C1CC1 72273000 RBYGQVYCQWZUFL-MRVPVSSYSA-N 205.323 1.504 0 40 BDAB Cc1ccc([C@@H](C)NCCN2CCCC2=O)o1 97374053 LUSCYPVJGKJKGA-LLVKDONJSA-N 236.315 1.861 0 40 BDAB CCOc1cc(C(=O)N2CCC(C)CC2)ncn1 240104316 UPWHQLQDWJBWLH-UHFFFAOYSA-N 249.314 1.747 0 40 BDAB O=C(Cn1ccc(O)cc1=O)c1cccs1 104149975 KKAQKCRYTKLLOT-UHFFFAOYSA-N 235.264 1.498 0 40 BDAB O=C(O)[C@@H](SC1=NCCN1)c1ccccc1 19593707 REVCAXNXOYGHJF-VIFPVBQESA-N 236.296 1.505 0 40 BDAB C[C@@H]1C[C@@H]1c1ccc(/C=C2\NC(=S)NC2=O)o1 8117594 JVNZIWJHDVMTDO-JIJWLYAHSA-N 248.307 1.748 0 40 BDAB CCCC(=O)N1CCCC[C@@H]1c1ccnc(N)n1 205700157 NJFZDPPFBIVZQL-LLVKDONJSA-N 248.330 1.913 0 40 BDAB Cc1ncc2cc(C3(C)CCNCC3)nc(C)n12 205690275 JCBICCWQRBLPFF-UHFFFAOYSA-N 244.342 1.987 0 40 BDAB CC(=O)N/C(=C/c1ccccc1C)C(=O)O 2598118 CHZDNJUDKTYQAS-YRNVUSSQSA-N 219.240 1.557 0 40 BDAB COc1ccc(C[C@H](C)CN)cc1OC 11975109 DKJSHDOWDCAAQI-VIFPVBQESA-N 209.289 1.841 0 40 BDAB in-vitro CCc1sc(C(=O)O[C@@H](C)C(N)=O)cc1C 10667768 FCURQBWSHMSBKR-ZETCQYMHSA-N 241.312 1.650 0 40 BDAB Cc1ccc(C(=O)NCC(=O)N2CCCC2)cc1 15513260 QOPMZHUWDOGVNI-UHFFFAOYSA-N 246.310 1.347 0 40 BDAB Cc1c(C(=O)N(C)C)cnn1Cc1ccccc1 6773579 ULHNIVACJNFENM-UHFFFAOYSA-N 243.310 1.942 0 40 BDAB Cc1cc(C)nc(S[C@@H]2CCCNC2=O)n1 1565520340 NXWDGSFKVITBNI-SECBINFHSA-N 237.328 1.464 0 40 BDAB CN(C(=O)c1ccncc1)[C@@H]1CC[C@@]1(C)O 1775972314 UXFJLMOUNMPUIM-ZYHUDNBSSA-N 220.272 1.067 0 40 BDAB CCc1cnc(N2C[C@@H]3CCC[C@@]3(CO)C2)nc1 1888843656 OIQVOXRSNBXCPN-JSGCOSHPSA-N 247.342 1.638 0 40 BDAB CCC(CC)C(=O)NC[C@@](C)(COC)OC 575613131 PQJPXTVHJWIKIK-LBPRGKRZSA-N 231.336 1.590 0 40 BDAB COCCCNC(=O)c1c(C)noc1C(C)C 40465299 FOBLRZPPPDJFSG-UHFFFAOYSA-N 240.303 1.873 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)NCc1ccco1 40539838 DXFMYLLEPWQNNK-UHFFFAOYSA-N 234.259 1.941 0 40 BDAB C[C@@H](C(=O)NC(C1CC1)C1CC1)n1ccnc1 51259847 BFHGAVJDSZDWGC-VIFPVBQESA-N 233.315 1.749 0 40 BDAB Nc1ccc(C(=O)NCc2cccnc2)cc1 242126 UMQVSNJQSZKTJG-UHFFFAOYSA-N 227.267 1.594 0 40 BDAB in-vitro CCCNC(=O)[C@H]1Cc2ccccc2O1 32768109 YKJKLRYWRBAAPK-LLVKDONJSA-N 205.257 1.516 0 40 BDAB COC(=O)CC[C@@]1(C(=O)O)CCOC(C)(C)C1 517485 FSWYXELJGWZSDY-GFCCVEGCSA-N 244.287 1.600 0 40 BDAB biogenic CC(=O)n1cc(CCN)c2cc(O)ccc21 1598249 AZRQSPSPOGVDRQ-UHFFFAOYSA-N 218.256 1.508 0 40 BDAB in-vitro Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br 1674156 PSYBGEADHLUXCS-UHFFFAOYSA-N 247.092 1.188 0 40 BDAB in-vitro CCOC(=O)CC[C@]1(C)OC[C@H](C)O1 1693627 IAZAUEBWBHMDGV-WCBMZHEXSA-N 202.250 1.481 0 40 BDAB O=c1c(C(F)(F)F)cccn1Cc1ccon1 78386900 ULSWTKVBFAAKAK-UHFFFAOYSA-N 244.172 1.903 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)NCc1ccoc1 47028425 BBAOGIOBQPOMHF-JTQLQIEISA-N 248.286 1.364 0 40 BDAB O=C(O)[C@H]1C[C@@H]2ON=C(c3ccccc3)[C@@H]2C1 12338536 VSFAUFULKMAMRL-MXWKQRLJSA-N 231.251 1.900 0 40 BDAB CCOC(=O)/C=C(/N)Oc1ccccc1 100218122 GRFZXHVYJUTXLC-NTMALXAHSA-N 207.229 1.429 0 40 BDAB CCN(CC)C(=O)C(=O)NCCc1ccccc1 59516080 KRSHWOWFLWZZSQ-UHFFFAOYSA-N 248.326 1.214 0 40 BDAB CCCCCNC(=O)C1CCN(C)CC1 58518236 HISBTXQJJKDIBQ-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB N=C1O[C@H](c2ccccc2O)C(O)=C1O 104240476 IOKNFZVVGVGEBN-SECBINFHSA-N 207.185 1.768 0 40 BDAB O=C(NCc1ccccn1)C1CCOCC1 58377646 PVANVIYSNVFHSL-UHFFFAOYSA-N 220.272 1.124 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)C1CCC1)C(=O)OC 58846755 DILKRYHHJCGQJW-PSASIEDQSA-N 227.304 1.490 0 40 BDAB Cc1cc(C)n(CC(=O)NCCC(C)C)n1 48314180 AUKIZTUAXVXYMD-UHFFFAOYSA-N 223.320 1.662 0 40 BDAB OC[C@@H]1CCN(CCc2ccccc2)C1 11892609 GULYBIGMHOEZOG-CYBMUJFWSA-N 205.301 1.543 0 40 BDAB Nc1ccc(C(=O)N2CCCCN2)cc1 29753796 BUCMPIYSGGLZOO-UHFFFAOYSA-N 205.261 1.009 0 40 BDAB Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)no1 48683051 PLHXMFFYEVMLLF-UHFFFAOYSA-N 235.247 1.967 0 40 BDAB COc1ccc(COC[C@@H](C)CO)cc1 38252076 VXWJQPCCVVLLAN-JTQLQIEISA-N 210.273 1.840 0 40 BDAB CC[C@H](C)C(=O)N[C@@H](C(=O)O)[C@@H](C)CC 19259526 QJLZYNXRYSLEOV-XHNCKOQMSA-N 215.293 1.648 0 40 BDAB CCOCCCNC(=O)c1cccnc1Cl 19274476 YXCZDFIUPQTTFS-UHFFFAOYSA-N 242.706 1.891 0 40 BDAB O=C(O)c1ccc(OC[C@H]2CCCO2)nc1 19399954 KPSZPJTYJAGKSF-SECBINFHSA-N 223.228 1.338 0 40 BDAB Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C 9059532 HBDILVUMAQZKJZ-UHFFFAOYSA-N 228.255 1.659 0 40 BDAB COC(=O)CCN1CCC[C@H](N2CCCC2)C1 65575406 AFZBHWRHQPRWDO-LBPRGKRZSA-N 240.347 1.110 0 40 BDAB CNC(=O)c1ccc(N2CCCC2=O)cc1 5392438 CHMPDGSQPZEYKZ-UHFFFAOYSA-N 218.256 1.173 0 40 BDAB c1csc(-c2noc([C@H]3COCCN3)n2)c1 83129142 BXRIJNNIKSMNNS-SSDOTTSWSA-N 237.284 1.459 0 40 BDAB N=C(N)c1ccc(CN2CCCC2)cc1 19514793 ZFZOFEXMXKQKCW-UHFFFAOYSA-N 203.289 1.566 0 40 BDAB in-vitro COc1ccc(C(=O)NC2CC2)cc1F 7135512 XXUKHQMOGABHCE-UHFFFAOYSA-N 209.220 1.727 0 40 BDAB Nc1cccc(F)c1OC[C@H]1CCCO1 67800913 KFBLVHICOCVVQU-MRVPVSSYSA-N 211.236 1.966 0 40 BDAB O=C(N[C@H]1CCC[C@H]1C(=O)O)c1ccccc1 70522713 ZLMNTMFXXCAMFO-MNOVXSKESA-N 233.267 1.670 0 40 BDAB CNC(=O)c1ccc(Cn2cnc(C)c2C)cc1 71904315 OUTGMPCPMVYRIG-UHFFFAOYSA-N 243.310 1.908 0 40 BDAB CC[C@H](CO)NC(=O)[C@@H](C)N1[C@@H](C)CC[C@H]1C 97136870 MBUSPRHNIMYAHO-WRWGMCAJSA-N 242.363 1.135 0 40 BDAB CC(=O)Oc1cc2c(cc1O)[C@H](C)NCC2 24717637 SCXYAPDHGBPYJK-ZETCQYMHSA-N 221.256 1.524 0 40 BDAB CCOc1ccccc1/C=C1/NC(=O)N(C)C1=O 409196197 UJMBHZAHYZCKCV-CSKARUKUSA-N 246.266 1.608 0 40 BDAB COCCCNC(=O)NCc1c(C)noc1C 67760342 GKESDPMJTGCDII-UHFFFAOYSA-N 241.291 1.127 0 40 BDAB Cc1cncc(C(=O)NCCc2cncn2C)c1 121281326 HVKDPUIMVHKGHU-UHFFFAOYSA-N 244.298 1.096 0 40 BDAB Cc1ccnc([C@H](C)N=c2nc(C)[nH]s2)n1 521395297 XSUJFNMPNBEJPJ-ZETCQYMHSA-N 235.316 1.540 0 40 BDAB CCOC(=O)c1c(C)oc(N)c1C(=O)OCC 3346484 KJHBLQGLKJXASY-UHFFFAOYSA-N 241.243 1.524 0 40 BDAB biogenic COC(=O)[C@@H]1CC[C@@](C)(C(C)(C)O)OC1(C)C 3845849 OHUHEQCNAGNRAL-ZANVPECISA-N 244.331 1.894 0 40 BDAB biogenic CC[C@H](NC)[C@@H](C)NC(=O)OC(C)(C)C 72207608 WIMPVGZRKLLUJS-BDAKNGLRSA-N 216.325 1.898 0 40 BDAB OCc1cn(Cc2c(F)cccc2Cl)nn1 52222082 HPKKYUKKYMQEDA-UHFFFAOYSA-N 241.653 1.611 0 40 BDAB CCOC(=O)N1CCc2ccc(N)cc2C1 62702392 XQCWZUSJSZSEPU-UHFFFAOYSA-N 220.272 1.783 0 40 BDAB CC(C)C(=O)NCc1ccnc(-n2cccn2)c1 32818506 IMGUHKPFIVVOBE-UHFFFAOYSA-N 244.298 1.540 0 40 BDAB CC(C)CNC(=O)[C@H](C)Cn1cc(Cl)cn1 32611188 UZZLTAOMJGOFDZ-SECBINFHSA-N 243.738 1.945 0 40 BDAB CC(C)[C@@H](C(=O)O)S(=O)(=O)C1CCCCC1 37684744 RZCUHVRKXPGBBB-JTQLQIEISA-N 248.344 1.843 0 40 BDAB in-vitro CC(C)[C@H](N)C(=O)N[C@H](C)c1nccs1 70732430 PDBJNJJEDKSRQO-SFYZADRCSA-N 227.333 1.304 0 40 BDAB CSCC[C@](C)(O)CNC(=O)C1CCCC1 75157386 JOTHNDFPTBWGMS-LBPRGKRZSA-N 245.388 1.797 0 40 BDAB CCOC(=O)COc1cc(F)ccc1F 70819564 JASMEDIBKQQZQL-UHFFFAOYSA-N 216.183 1.907 0 40 BDAB C[C@H]1CCCN(C(C)(C)CNS(C)(=O)=O)C1 48908336 SBGKKHDOZPQZOD-JTQLQIEISA-N 248.392 1.046 0 40 BDAB COc1ccc([C@@H](C)n2cc(C(=O)O)nn2)cc1 96510202 GKYFDLWVAVNYSC-MRVPVSSYSA-N 247.254 1.594 0 40 BDAB O=C(O)c1cc2c(Br)n[nH]c2cn1 238637451 BLGWKYNVPBMAEU-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB Cc1nn(C)c(C)c1CN(C)C[C@@H](N)C(C)C 96523752 AQNPWCISKZMJNR-CYBMUJFWSA-N 238.379 1.452 0 40 BDAB CO[C@@H]1CN[C@H](c2nc(O)c3ccccc3n2)C1 253536374 OYFVHHHKDBXZHN-KWQFWETISA-N 245.282 1.385 0 40 BDAB C[C@@H]1CCCCN1c1cc(C(=O)O)cnn1 257197989 PFPMGDMDFCMAQJ-MRVPVSSYSA-N 221.260 1.554 0 40 BDAB CCOC(Cc1cncc(C=O)c1O)OCC 263615728 DVVXULZQTMBNPX-UHFFFAOYSA-N 239.271 1.541 0 40 BDAB Cc1cc(N(C)C)nc(CNC(=O)C(C)C)n1 96120947 VEUQNEWOVYDVDT-UHFFFAOYSA-N 236.319 1.123 0 40 BDAB CC(C)Cc1noc(CN2CCO[C@H](C)C2)n1 42684109 GQEJWZSLSFCYKJ-SNVBAGLBSA-N 239.319 1.489 0 40 BDAB Cc1nc(Cl)c(C)c(-n2cccn2)n1 75769077 FGVJBXUMLMMJHZ-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB in-vitro C[C@H]1CN(C(=O)C2(C)CCCC2)C[C@@H]1N(C)C 78895786 NQEFOSUBWHMUDX-RYUDHWBXSA-N 238.375 1.975 0 40 BDAB C[C@@H]1CN(C(=O)C2=COCCC2)C[C@H]1N(C)C 78895856 ODVNGWGJCRIVFP-ZYHUDNBSSA-N 238.331 1.089 0 40 BDAB NC(=O)N1CC[C@@H](Cc2ccccc2)C1 80563153 QWIYYGMGRYYMBM-NSHDSACASA-N 204.273 1.630 0 40 BDAB CN1CCC[C@H](C(=O)NC2CCCC2)C1 82300915 DKYFMUSEJJXKKZ-JTQLQIEISA-N 210.321 1.387 0 40 BDAB Cc1cccc(N2CCC[C@@](C)(O)C2)n1 97095802 DEFFQAXTEVALCQ-GFCCVEGCSA-N 206.289 1.741 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)c1cn[nH]c1 229874933 PAGQXFSRGPLPCD-ZETCQYMHSA-N 211.265 1.995 0 40 BDAB N[C](Cc1ccc(Br)cc1)C(=O)O 1560405381 SMKRSRSONSWDCX-UHFFFAOYSA-N 243.080 1.567 0 40 BDAB CC(C)(C)N1C(=O)CC(=O)N(C(C)(C)C)C1=O 16322841 KPXNJNIRTNQOFS-UHFFFAOYSA-N 240.303 1.764 0 40 BDAB CC[C@@H](CO)NCc1cccc2c1OCO2 36168206 OFDOGFMYSOTOFH-JTQLQIEISA-N 223.272 1.276 0 40 BDAB CCCn1ccn(-c2cccc(F)c2)c(=O)c1=O 2087045633 HWPYPFZSTBDPHS-UHFFFAOYSA-N 248.257 1.548 0 40 BDAB O=C(NCCc1ccccc1)N1CCC[C@@H](O)C1 30982377 VJZCGLHWWVCNFQ-CYBMUJFWSA-N 248.326 1.395 0 40 BDAB COc1cccc2[nH]cc(CC(=O)O)c12 20269207 LASOXKFMZMXTOD-UHFFFAOYSA-N 205.213 1.804 0 40 BDAB in-vitro O=C(C[C@H]1C=CCC1)NCc1nnc2n1CCC2 40481227 CFGMKQYFRCDKHQ-JTQLQIEISA-N 246.314 1.197 0 40 BDAB NC1CCN(Cc2ccc(F)c(F)c2)CC1 20521648 WNQXIWMYWRHSNU-UHFFFAOYSA-N 226.270 1.888 0 40 BDAB in-vitro COc1ccc(CC(=O)N2CCC2)cc1F 32780943 AZALWMGQNYSSAH-UHFFFAOYSA-N 223.247 1.609 0 40 BDAB Cn1ccc(C(=O)NCC2CCCC2)cc1=O 33055111 PTFJWRXIFXJQSY-UHFFFAOYSA-N 234.299 1.305 0 40 BDAB CN(C)c1ccc(C(=O)N2CCOCC2)cc1 284890 MOBUJQBEJHDDJN-UHFFFAOYSA-N 234.299 1.225 0 40 BDAB COC(=O)[C@@H]1Cc2cc(Cl)ccc2C(=O)O1 12274266 CBBHTTRAFARBSB-VIFPVBQESA-N 240.642 1.595 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 22124464 CXRLGCZCSAJIJB-NSHDSACASA-N 247.294 1.911 0 40 BDAB CC12C[C@@H]3C[C@H](C1)CC(NCCO)(C3)C2 1733106 VBQZFPPQBLEIHD-MPEURRAXSA-N 209.333 1.927 0 40 BDAB CC[C@@H](C)C(=O)OC[C@H]1CCCN1C(N)=O 78803594 CKFUTLLWUXKGOW-RKDXNWHRSA-N 228.292 1.119 0 40 BDAB O=C(O)Cc1ccccc1NC(=O)[C@H]1CCOC1 53200336 BOZLRNFODRNKHI-JTQLQIEISA-N 249.266 1.289 0 40 BDAB Nc1ncnc2[nH]c(-c3cscn3)nc12 33494183 WIUSWBSDLSUCNF-UHFFFAOYSA-N 218.245 1.059 0 40 BDAB Cc1cccc(Nc2ccc(C(N)=O)c(=O)[nH]2)c1 3172090 VQARLZFLRCQEPA-UHFFFAOYSA-N 243.266 1.526 0 40 BDAB COC(=O)C[C@H](N)/C=C/c1ccccc1 3851802 HMZLJECLQZBGRA-WSKFYRRCSA-N 205.257 1.590 0 40 BDAB Cc1c(CN2CCC[C@H](C(=O)O)C2)cnn1C 12357859 MQLPQZAMTVPDEC-JTQLQIEISA-N 237.303 1.025 0 40 BDAB CCN1CCN(C(=O)c2ccccc2OC)CC1 6046610 NYTNSUVQBFAAPD-UHFFFAOYSA-N 248.326 1.473 0 40 BDAB CCOC(=O)c1nnc(-c2cccc(OC)c2)o1 12396911 MLYPXPIIGLKUCO-UHFFFAOYSA-N 248.238 1.922 0 40 BDAB O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1CO 42434378 YUEGJSPXAWNWFC-LLVKDONJSA-N 238.262 1.814 0 40 BDAB Cc1cc(C)nc(N2CC[C@@H](c3cc[nH]n3)C2)n1 72381845 GOIFDGKBSMCOHQ-LLVKDONJSA-N 243.314 1.810 0 40 BDAB CCOC(=O)C1CCN(C(=O)C(C)(C)C)CC1 917603 IIRMPFJXCCCLAP-UHFFFAOYSA-N 241.331 1.834 0 40 BDAB CCCOC(=O)c1ccc2c(c1)C(=O)NC2=O 3041978 UMMGEJXVCJILAX-UHFFFAOYSA-N 233.223 1.137 0 40 BDAB Cc1nc2cc(C(=O)O)ccc2nc1O 8535848 GZIHPYLBMBLOOE-UHFFFAOYSA-N 204.185 1.342 0 40 BDAB CNCc1cc2ccccc2n(C)c1=O 8733253 HWDWWTWNLUIBQT-UHFFFAOYSA-N 202.257 1.258 0 40 BDAB biogenic O=C(O)[C@H]1CCCCN1C(=O)c1cccs1 12505632 YMRCTWCRPNSLPD-MRVPVSSYSA-N 239.296 1.827 0 40 BDAB in-vitro Cc1nn(-c2ccc(F)cc2)nc1C(=O)N(C)C 59843301 OJHRJNWYZHSLOI-UHFFFAOYSA-N 248.261 1.417 0 40 BDAB CCN(CCO)c1cccc(Cl)n1 42783658 FPVHIIYDMYHEED-UHFFFAOYSA-N 200.669 1.554 0 40 BDAB O=C(OC[C@H]1CCNC1)c1ccccc1 42769450 KZFFEOSTWHELTE-JTQLQIEISA-N 205.257 1.453 0 40 BDAB OCc1cn(CCc2ccccc2)nn1 52221653 CYPPARHFZMHMPQ-UHFFFAOYSA-N 203.245 1.013 0 40 BDAB Clc1ccc(-c2ccnc3nnnn23)cc1 1393346 IEKPPNOJRJGDFW-UHFFFAOYSA-N 231.646 1.840 0 40 BDAB Cn1cc(N)c(-c2ccc(F)cc2F)n1 106891004 KPNFXNRYVKJOGO-UHFFFAOYSA-N 209.199 1.948 0 40 BDAB O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1 43671743 HEUHAIIRERZBGM-UHFFFAOYSA-N 233.198 1.675 0 40 BDAB in-vitro C=CC(=O)NCc1ccc2c(c1)OCO2 35219957 ZVYKKYQQXDWFSB-UHFFFAOYSA-N 205.213 1.218 0 40 BDAB COc1ccc2c3c(cnc2c1)C(=O)OCCO3 53994668 XMKURTXOEVZJRA-UHFFFAOYSA-N 245.234 1.793 0 40 BDAB biogenic O=C1NC(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O 3349695 HSAMZIXLIWFURG-UHFFFAOYSA-N 248.282 1.034 0 40 BDAB CCOC(=O)CN(C)Cc1ccsc1 97455817 XDPVYMLWZJETNJ-UHFFFAOYSA-N 213.302 1.743 0 40 BDAB O=C(NC1=CC=CNC=N1)Oc1ccccc1 28294473 WWRYFSUBJDRXAV-UHFFFAOYSA-N 229.239 1.762 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CC[C@@H]2CCCC[C@H]21 58344127 CZSAIDUUOJQTNX-CMPLNLGQSA-N 246.310 1.780 0 40 BDAB Cc1cc(C(=O)O)nn1-c1ccncc1 11567084 IZOCCOGTGBIFIG-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB N[C@H](CO)c1cccc(Cl)c1Cl 38124642 YFBIEVYQASBCDN-SSDOTTSWSA-N 206.072 1.986 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CC(=O)Nc2ccccc21 12973149 AXAGNRNBCUEZRG-RKDXNWHRSA-N 230.267 1.628 0 40 BDAB CC(C)CNC(=O)COc1cccc(N)c1 21967318 OXGBQWIYTJLOHL-UHFFFAOYSA-N 222.288 1.420 0 40 BDAB CO[C@H](C)C(=O)Nc1nc(C(C)=O)cs1 48640594 MXTWNFYORVMZAB-ZCFIWIBFSA-N 228.273 1.319 0 40 BDAB COCCOc1ccc(C(=O)O)cc1OC 19394119 QJEPOOMJVNBVIA-UHFFFAOYSA-N 226.228 1.419 0 40 BDAB in-vitro Nc1nc(-c2cc3ccccc3o2)n[nH]1 19422656 YDKHZCRYLLPPEJ-UHFFFAOYSA-N 200.201 1.800 0 40 BDAB in-vitro CCCCn1nc(C)c(C(N)=O)c1Cl 14086172 QEDQOWYUQQHJKR-UHFFFAOYSA-N 215.684 1.744 0 40 BDAB O=c1ccc2ccc(O[C@@H]3CCCNC3)cc2o1 14631806 ZBGPCBWXZLBFHQ-GFCCVEGCSA-N 245.278 1.924 0 40 BDAB CNC(=O)c1ccc2c(c1)NC(=O)CCS2 15513245 HTQZDJJJBKFREF-UHFFFAOYSA-N 236.296 1.481 0 40 BDAB C[C@@H](NC(=O)NC[C@H]1CCCO1)C(C)(C)C 72281334 HPWVOPUNCWKGCV-NXEZZACHSA-N 228.336 1.899 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)c1ccco1 16430158 OGKWHCOSQJHOIA-DTWKUNHWSA-N 209.245 1.313 0 40 BDAB Cc1cc(CN2CCOC(C)(C)C2)on1 69420570 QOSOIGZQHBDSGD-UHFFFAOYSA-N 210.277 1.594 0 40 BDAB c1cnn(C2CN(c3ncnc4c3CCC4)C2)c1 69451541 PADDOABQXOQUJB-UHFFFAOYSA-N 241.298 1.223 0 40 BDAB CCCN1CCC(NS(=O)(=O)CCC)CC1 70243524 FHZIUJHOVDBTMY-UHFFFAOYSA-N 248.392 1.190 0 40 BDAB CCC(C)(C)NC(=O)NCCOCC1CC1 95410850 SBKAFWFEAWHWPJ-UHFFFAOYSA-N 228.336 1.901 0 40 BDAB CS[C@@H](CO)[C@H](C)Nc1nc(C(C)C)no1 89893661 WUWKMJJZRWGRGJ-YUMQZZPRSA-N 245.348 1.717 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1F 306145174 AAMHQTXYKDSEDA-NKWVEPMBSA-N 205.229 1.248 0 40 BDAB COc1cccc(-c2c(C)nn(C)c2N)c1 26511714 OUQYQHPAVVZVGW-UHFFFAOYSA-N 217.272 1.986 0 40 BDAB COc1ccc(N)cc1NC(=O)c1ccncc1 22142711 PUKZNHVWUJXYAD-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CCn1nc(C)c(CN2CC[C@H](N)C2)c1C 307969362 ZRVRWUJAECTTAW-NSHDSACASA-N 222.336 1.053 0 40 BDAB OCc1ccc(CO)c(Br)c1 60037040 KYBPOEADFKOHSI-UHFFFAOYSA-N 217.062 1.434 0 40 BDAB O=C1C/C(=C/c2ccc(F)cc2)C(=O)N1 68593808 OCRZOVATETYQAU-YVMONPNESA-N 205.188 1.256 0 40 BDAB O=C1CCC[C@@H]1[C@]1(O)C(=O)Nc2ccccc21 3852188 TUJOETUOASYKPS-ZANVPECISA-N 231.251 1.196 0 40 BDAB biogenic COc1ccc(C)cc1CNCCN(C)C 35161788 HJNIXWHOOYEETN-UHFFFAOYSA-N 222.332 1.655 0 40 BDAB CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 34206556 WFDQTEFRLDDJAM-ZCFIWIBFSA-N 235.305 1.327 0 40 BDAB CCOC(=O)[C@H]1CC(=O)CC(C)(C)O1 217472594 AMYOKSDUBPEXAB-MRVPVSSYSA-N 200.234 1.076 0 40 BDAB CC(C)N1CCN(CCCCCN)CC1 37049321 METSGVKKTGURTJ-UHFFFAOYSA-N 213.369 1.141 0 40 BDAB CC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1 39952369 OOFKESLHVWTRGE-CYBMUJFWSA-N 248.326 1.569 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@@H]2CN)cc1 216409195 HKMUZIJDOFHNOP-WCQYABFASA-N 220.316 1.299 0 40 BDAB NC[C@@H](O)c1c[nH]c2cc(Cl)ccc12 70453450 NMAZUWJVNUEDAP-SNVBAGLBSA-N 210.664 1.813 0 40 BDAB COc1ccc(CN[C@H]2CCC[C@H]2N)cc1 218872273 QSSMZORTYZYQMX-OLZOCXBDSA-N 220.316 1.665 0 40 BDAB Nc1ccn(Cc2ccc(C(=O)O)s2)n1 47474154 WPVCYYNKQNTQKQ-UHFFFAOYSA-N 223.257 1.273 0 40 BDAB CN(C)c1nccc(-c2ccc(C(=O)O)o2)n1 85392501 LUNBEUWWTLXZCW-UHFFFAOYSA-N 233.227 1.501 0 40 BDAB Nc1ccc([C@@H]2CNC(=O)C2)cc1C(F)(F)F 199778743 QNOIYVXTLWSCFZ-ZETCQYMHSA-N 244.216 1.891 0 40 BDAB CCNC(=O)c1cc(N)ccc1N1CCCC1 225485308 MYJXSIWMOPYEEX-UHFFFAOYSA-N 233.315 1.619 0 40 BDAB NCc1ccc([C@H]2CCNC(=O)C2)c(Cl)c1 199775363 UUQJUMLMKJUEGD-VIFPVBQESA-N 238.718 1.792 0 40 BDAB O=C(C1C2CC3CC(C2)CC1C3)N1CC[C@H](O)C1 89819386 WNWMWPGJWNOUBA-QBBLGZLKSA-N 249.354 1.652 0 40 BDAB COc1c(C)cccc1CN[C@@H](C)C(=O)O 95094823 PFLSHDFCPSTSMM-VIFPVBQESA-N 223.272 1.566 0 40 BDAB CC(C)NC(=O)Cn1ccc(Br)n1 95094183 CIADDQGTRZCLDA-UHFFFAOYSA-N 246.108 1.170 0 40 BDAB Cc1ccccc1[C@@H](N)[C@H](C)S(C)(=O)=O 96524794 SUJCGQFFOZYVNE-ONGXEEELSA-N 227.329 1.428 0 40 BDAB CC(C)N(C(=O)N1CCOCC1)C1CCC1 96499979 VLKQGMLVNAGSTH-UHFFFAOYSA-N 226.320 1.702 0 40 BDAB Cc1cnc(C(=O)N2CCC(F)(F)C2)cn1 335669516 SGILPECQCSAGFQ-UHFFFAOYSA-N 227.214 1.266 0 40 BDAB O=C1COC2(CCNCC2)c2ccccc2N1 96053555 LQEMNOYMNYNEOX-UHFFFAOYSA-N 232.283 1.234 0 40 BDAB Cc1cn[nH]c1[C@@H]1CCN(Cc2ccn(C)n2)C1 257333017 XZRMAXNAVHQBFG-LLVKDONJSA-N 245.330 1.441 0 40 BDAB CCCNC(=O)c1nn(C2CCCC2)cc1N 685936534 DRQVXJVPOLMTIL-UHFFFAOYSA-N 236.319 1.720 0 40 BDAB CC(C)n1nnnc1-c1ccncc1O 685938467 UBBKMVYUJWSFAT-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB COc1nc2cccc(OC)c2cc1N 685938611 QLXJLMYNYNMGSV-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB COCC(=O)Nc1ccnn1Cc1ccccc1 48421387 FUFPNEXZCPQTHD-UHFFFAOYSA-N 245.282 1.516 0 40 BDAB OC1(CNCc2cccc3c2OCO3)CCCC1 96479241 CQPRRYPPIGXRNX-UHFFFAOYSA-N 249.310 1.810 0 40 BDAB CSc1nc(O)c2[nH]nc(C(C)C)c2n1 89157516 DXWAECBRMSCZCM-UHFFFAOYSA-N 224.289 1.904 0 40 BDAB CC(C)CNC[C@H](O)COCc1ccco1 37852118 PCWOYFOFYXQUGK-NSHDSACASA-N 227.304 1.403 0 40 BDAB CN(CC(=O)NC1CC1)CC1CCCCC1 40466288 COGPQJWZRTWXPL-UHFFFAOYSA-N 224.348 1.777 0 40 BDAB C[S@@](=N)(=O)CCOCc1ccccc1 215486912 HSFIOAZZWNYPJD-CQSZACIVSA-N 213.302 1.880 0 40 BDAB Cc1nc2cc(N3C(=O)CNC3=S)ccc2o1 14201964 FTAHMHCQGFWALO-UHFFFAOYSA-N 247.279 1.357 0 40 BDAB N#CNC1=NCN(Cc2ccccc2Cl)CN1 19332692 BCOKABAZMBEWDQ-UHFFFAOYSA-N 249.705 1.087 0 40 BDAB CCCC(=O)N1C[C@H]2CCc3nnc(C)n3[C@H]2C1 19501688 PBAZAJCKEPBEQH-MNOVXSKESA-N 248.330 1.332 0 40 BDAB N[C@H]1CCc2cc(Br)ccc2[C@@H]1O 19795476 SQGHVXDQPFYPPD-UWVGGRQHSA-N 242.116 1.756 0 40 BDAB COc1cc([C@@H](C)NN)cc(OC)c1OC 161794087 UTFPMGKPLCDDQT-SSDOTTSWSA-N 226.276 1.237 0 40 BDAB C[C@](O)(CNC(=O)C1CC1)Cc1ccco1 206611012 FEOWTVHGMLZUNY-GFCCVEGCSA-N 223.272 1.099 0 40 BDAB CNCc1ccc(CN2CCOCC2)s1 16942932 LJPRPFHZPNCEIQ-UHFFFAOYSA-N 226.345 1.300 0 40 BDAB in-vitro CC(C)(C)c1ccc(N2C[C@@H]3CNC[C@@H]3C2)nn1 1888844097 JDLZRICOLPWOSQ-PHIMTYICSA-N 246.358 1.430 0 40 BDAB COc1cccc(CC(=O)NC[C@@H]2CCCO2)c1 33019460 JHJHMILLCSDWMX-ZDUSSCGKSA-N 249.310 1.533 0 40 BDAB CS(=O)(=O)N1CC[C@@H]1c1ccccc1F 98018492 LOHKRCGRSPIOEX-SNVBAGLBSA-N 229.276 1.532 0 40 BDAB Cc1cccc(C)c1NC(=O)[C@@H]1CCC(=O)N1 74695645 WKROZBFJQPYSEY-JTQLQIEISA-N 232.283 1.521 0 40 BDAB Cc1n[nH]c(SCc2cccnc2)nc1=O 5612636 JBZVMNRJELLNTD-UHFFFAOYSA-N 234.284 1.161 0 40 BDAB N[C@H]1CCc2onc(C(=O)NC3CCCC3)c2C1 2055738675 IXFZZNWFMLUYJT-QMMMGPOBSA-N 249.314 1.163 0 40 BDAB Cc1cc(C)n(CC(=O)N2CCCCC2)n1 41367311 DDKBDULFEXQWIX-UHFFFAOYSA-N 221.304 1.512 0 40 BDAB CCOC(=O)c1cccc(N2CCNC2=O)c1 46504615 XSUBVZYHMYTYHK-UHFFFAOYSA-N 234.255 1.393 0 40 BDAB COc1ccccc1OCC(=O)N1CCCC1 510904 OBKFXBIFSIWADJ-UHFFFAOYSA-N 235.283 1.696 0 40 BDAB CCN(C[C@@H](C)C(=O)O)C(=O)c1ccoc1 61214988 CATXMSMIINATRU-MRVPVSSYSA-N 225.244 1.462 0 40 BDAB C[C@@H](CN(C)C)C(=O)c1ccc(O)cc1 1561836 HONHUMVGQFYMCI-VIFPVBQESA-N 207.273 1.773 0 40 BDAB CCS(=O)(=O)[C@H]1CC[C@H]1OC(C)(C)C 1703771 JTHASZYHXWDRHP-BDAKNGLRSA-N 220.334 1.767 0 40 BDAB COC(CN(C)Cc1ccccc1)OC 1708793 ARYBMZWTLKTIFY-UHFFFAOYSA-N 209.289 1.737 0 40 BDAB CCCCCOC[C@H](O)CN(CC)CC 2272283 NAYMGHQCPGHYLV-GFCCVEGCSA-N 217.353 1.896 0 40 BDAB CN(C)CCN(CCN(C)C)c1ccccc1 2560538 XYBJECRQHXFCDU-UHFFFAOYSA-N 235.375 1.616 0 40 BDAB Cn1c(=O)n(C)c2cc(CCCC(=O)O)ccc21 844900 UBPPKJZOXZPPEF-UHFFFAOYSA-N 248.282 1.284 0 40 BDAB Cc1ocnc1C(=O)OC[C@@H]1CC[C@H](C)O1 97022495 VDRHQYJXMSJLDK-CBAPKCEASA-N 225.244 1.707 0 40 BDAB O=C(Cc1ccccc1)O[C@@H]1CCCNC1 42768723 GFQSVCTWFXHENU-GFCCVEGCSA-N 219.284 1.524 0 40 BDAB Cn1ccc(=NC(=O)c2ccccc2)cc1 52541570 SLCFSGFZNRXDTH-UHFFFAOYSA-N 212.252 1.766 0 40 BDAB in-vitro Cc1ccc2c(c1)N(CC(=O)O)C(=O)[C@H](C)O2 1328817 YZKYYUNSUJDMBU-QMMMGPOBSA-N 235.239 1.194 0 40 BDAB CC(C)c1noc([C@@H](C)N2CCC[C@@H](O)C2)n1 107159343 ACFLHGCGUWVCNI-NXEZZACHSA-N 239.319 1.711 0 40 BDAB CN(C)c1cccc(C(=O)Nc2cn[nH]c2)c1 35237582 NKONQRSJDOPTMR-UHFFFAOYSA-N 230.271 1.728 0 40 BDAB Nc1nc(Cl)c(C(=O)O)c(Cl)n1 108273369 DTQVMKIYUNUTJJ-UHFFFAOYSA-N 208.004 1.064 0 40 BDAB Cc1cc(C)nc(N2CCOC(C)(C)C2)n1 97286618 WWJFYKBUWKOFCV-UHFFFAOYSA-N 221.304 1.709 0 40 BDAB N[C@@H](CCCCCCCC(=O)O)C(=O)O 2108713 OZELAETXNOXZOK-QMMMGPOBSA-N 217.265 1.214 0 40 BDAB biogenic CC(=O)N/C(=C\c1ccc(F)cc1F)C(=O)O 21985716 MHJWKVCDAUVXOM-WMZJFQQLSA-N 241.193 1.526 0 40 BDAB Cc1cc(C(=O)/N=c2\[nH]ccn2CC(C)C)on1 64661767 XGCAFRZBJYGPAG-UHFFFAOYSA-N 248.286 1.510 0 40 BDAB CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H]1C)C(=O)OC 58846881 GCUPWZOCRWJRMR-JXUBOQSCSA-N 227.304 1.346 0 40 BDAB NC(=O)N[C@H](CC(=O)O)c1ccccc1F 12896108 SRWWGOPPQAFXKR-MRVPVSSYSA-N 226.207 1.010 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H](N)C2)ccc1F 63058156 TXZSPKLWBDMJJG-LLVKDONJSA-N 236.290 1.697 0 40 BDAB Cc1ccnc(N2CCC([C@@H]3CCCN3)CC2)n1 63201377 GMWCCQWYDLJRBL-ZDUSSCGKSA-N 246.358 1.753 0 40 BDAB Cn1ncc2cc(C(=O)O)c(Cl)nc21 84229925 BLMQQEDWCRPGTQ-UHFFFAOYSA-N 211.608 1.320 0 40 BDAB COc1cc(CO)c(Br)cn1 90411409 FZRPYDVZSSLDNR-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB in-vitro Cc1nc(CNC(=O)c2cc(F)ccc2C)no1 96412420 ACUOHUXULYSZIR-UHFFFAOYSA-N 249.245 1.756 0 40 BDAB CC[C@@H]1CN([C@@H](C)c2nc(C)no2)CCO1 69452653 WWSIPMVHZYSFHO-WCBMZHEXSA-N 225.292 1.550 0 40 BDAB CC(C)[C@](C)(NC(=O)c1ccsc1)C(=O)O 97036332 GEVGJMPZTFMEHC-NSHDSACASA-N 241.312 1.977 0 40 BDAB C=CC(=O)NCCNC(=O)C[C@H](C)C(C)C 84409861 AWPOIWSLWWMOSI-JTQLQIEISA-N 226.320 1.087 0 40 BDAB COC(=O)c1nc2ccc(C)cn2c1C 66345984 UJLBXGSDMKZJQX-UHFFFAOYSA-N 204.229 1.738 0 40 BDAB CCOc1ccc(N)cc1C(=O)N(C)C 20155772 GORBROGUUNWUIJ-UHFFFAOYSA-N 208.261 1.369 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1ccco1 31391333 PTJKQWVTRJEBLR-SECBINFHSA-N 219.244 1.295 0 40 BDAB OC[C@H]1CNC[C@H]1c1ccc(Br)o1 409422881 LPMHZQWBOLYQLI-RNFRBKRXSA-N 246.104 1.337 0 40 BDAB COc1ccc(CCN(C)C)cc1OC 391687 UNASPKKHQRCVGR-UHFFFAOYSA-N 209.289 1.808 0 40 BDAB biogenic C[C@H]1CN(C(N)=O)N(c2ccccc2)C1 3160836 JJTXONXHEQDGFP-SECBINFHSA-N 205.261 1.438 0 40 BDAB biogenic CCn1nc(C(=O)N2CCCC[C@H]2C)cc1N 408716228 KFDQMWLPIQQMTL-SECBINFHSA-N 236.319 1.500 0 40 BDAB Cc1nc2cc(F)ccc2cc1C(N)=O 32856050 YASCXVIDFRGYEV-UHFFFAOYSA-N 204.204 1.781 0 40 BDAB CCOC(=O)C[C@H](N)Cc1ccccc1 38314373 BBVPEOYCQVUHMT-LLVKDONJSA-N 207.273 1.510 0 40 BDAB CC(=O)NCC(=O)N(C)[C@H]1CCCC[C@@H]1C 32787844 NSTQZLLOHCGRGA-ONGXEEELSA-N 226.320 1.160 0 40 BDAB Cn1nc(N)cc1COCCC(F)(F)F 72209679 DTGADHZFVYZWMC-UHFFFAOYSA-N 223.198 1.471 0 40 BDAB COC[C@H](C)NS(=O)(=O)c1cccc(F)c1 33048023 JVCQMVJDAXQMLU-QMMMGPOBSA-N 247.291 1.139 0 40 BDAB COc1cc2c(cc1OC)[C@H](C(=O)O)CC2=O 33851948 HKEZILUHOKDPOY-MRVPVSSYSA-N 236.223 1.458 0 40 BDAB CCc1nc(C[S@](=O)c2ccoc2C)no1 189655840 AZPMALMDRKEDRQ-INIZCTEOSA-N 240.284 1.841 0 40 BDAB COc1ccccc1-n1nc(C)cc1C(=O)O 77606275 OHFVVFYZOWQUAF-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB c1cn(-c2cnc([C@@H]3CCCN3)cn2)cn1 72386547 BINMHJUBWYOPJE-VIFPVBQESA-N 215.260 1.087 0 40 BDAB N[C@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225763066 JDVVYQROBUQBAO-NGJRWZKOSA-N 209.211 1.691 0 40 BDAB COc1ccccc1/C=C/C(=O)N(C)OC 47219227 HVLBLSNBUQSQHU-CMDGGOBGSA-N 221.256 1.728 0 40 BDAB O=C(NCC(F)(F)C(F)F)[C@H]1CCCO1 195580120 CABSGFQJRBHZHM-RXMQYKEDSA-N 229.173 1.182 0 40 BDAB CNC[C@H]1COCCN1Cc1ccccc1 130758043 GBPHWIAVLZADAK-ZDUSSCGKSA-N 220.316 1.107 0 40 BDAB CCCCN1C(=O)C(C)=C(C)[C@H]1NC(C)=O 199419357 HLGIYAFXLPJGGS-NSHDSACASA-N 224.304 1.427 0 40 BDAB Nc1ccc([C@@H]2CNC(=O)C2)cc1Cl 199777882 BUBSLOJCDRPCCG-ZETCQYMHSA-N 210.664 1.526 0 40 BDAB COC(=O)/C=C/c1ccc(C(=O)OC)o1 83319080 YHEHEVFHOZQFHC-GQCTYLIASA-N 210.185 1.252 0 40 BDAB C[C@H]1C[C@@H]1NC(=O)NCCOCc1ccccc1 83211193 QRJLGDPOCMNOST-AAEUAGOBSA-N 248.326 1.911 0 40 BDAB Cn1cnnc1SCCC1CCNCC1 95908646 AWLXMAOOJQIFDW-UHFFFAOYSA-N 226.349 1.297 0 40 BDAB COC(=O)[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 98025458 LVSNFSRSQZFNPY-BDAKNGLRSA-N 243.303 1.853 0 40 BDAB O=C1CC[C@H]2[C@@H](CCN2Cc2ccco2)N1 96056436 OZVUZNAAINNSIZ-MNOVXSKESA-N 220.272 1.133 0 40 BDAB CCOCC(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1 96066476 FVFIVDDKIHGJMM-GARJFASQSA-N 227.304 1.049 0 40 BDAB CCn1c([C@H]2CCCN2)nc2ccncc2c1=O 242548507 LOZDEDFSSVYBQA-LLVKDONJSA-N 244.298 1.236 0 40 BDAB O=C(O)COc1ccc2c(c1)[C@@H]1CCO[C@@H]1O2 242495883 GRNDEINRLUPIRB-QPUJVOFHSA-N 236.223 1.372 0 40 BDAB O=C(O)c1ccc(N2CCN3CCC[C@H]3C2)nc1 252505839 NTEOSKBWQUBNGA-NSHDSACASA-N 247.298 1.064 0 40 BDAB Cc1cc(-c2cnc([C@@H]3CCCNC3)cn2)[nH]n1 257291863 QIXWAWSMKXORDG-SNVBAGLBSA-N 243.314 1.642 0 40 BDAB CC(C)(C)C(=O)N1Cc2cccnc2C1 550124020 RYKWDNCALRLJLJ-UHFFFAOYSA-N 204.273 1.970 0 40 BDAB Cc1ncc(COc2c(C)c(C)nn2C)o1 641720942 XTIVGMXTDWENIA-UHFFFAOYSA-N 221.260 1.912 0 40 BDAB C[C@@H](N)c1cnn(Cc2ccccc2)c1 54716856 WZDNLLJTIXLGDY-SNVBAGLBSA-N 201.273 1.951 0 40 BDAB in-vitro Nc1ccc(Br)nc1C(=O)O 84312939 HXBNYDVCPBSMTF-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB in-vitro C1CO[C@H](CN2CCO[C@@H]3CCCC[C@H]32)C1 76710114 ANHZODBVTUMFQD-YNEHKIRRSA-N 225.332 1.809 0 40 BDAB COC[C@H](C)NC(=O)/C=C/c1ccc(C)o1 40459941 DHCOATZIFSALDI-UCUJLANTSA-N 223.272 1.752 0 40 BDAB CCn1ccn(-c2cc(C)cc(C)c2)c(=O)c1=O 1888873325 BQAMKPISUUOHSF-UHFFFAOYSA-N 244.294 1.636 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC12CC(O)C2 606301418 BCCAJULAAKGQIN-NBBOBHDQSA-N 227.304 1.815 0 40 BDAB O=C(NC1CC1)c1ccc(O[C@H]2CCOC2)nc1 225709440 BNGYIHWVRHKEDK-NSHDSACASA-N 248.282 1.142 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@]2(O)CCC(=O)O 13404111 SKHUKWVSAJYGKW-BZHVJNSISA-N 240.299 1.608 0 40 BDAB O=C(O)CCc1ccc2c(c1)OCCCO2 26444402 BGYULEYHGWKPDJ-UHFFFAOYSA-N 222.240 1.865 0 40 BDAB in-vitro CCOC(=O)[C@@H]1Cc2ccccc2OC1=O 5831355 IYVVKNDTHNYAPU-VIFPVBQESA-N 220.224 1.327 0 40 BDAB CCCc1cc(CN2CCC(N)CC2)on1 12398766 PHWRRAPTOKXAGP-UHFFFAOYSA-N 223.320 1.550 0 40 BDAB COc1ccc(OCCCC(=O)N(C)C)cc1 14396760 RCHGGRUSBHZPAT-UHFFFAOYSA-N 237.299 1.942 0 40 BDAB O=C(O)CCNC(=O)c1c[nH]c2ccccc12 19487016 UBZAIAYIGPMTIS-UHFFFAOYSA-N 232.239 1.372 0 40 BDAB CNc1cc(CC2CCNCC2)ncn1 19686806 YWUKMFKVXXSZKG-UHFFFAOYSA-N 206.293 1.060 0 40 BDAB COC(=O)[C@@H]1C[C@@H]1C(=O)c1ccccc1 209933691 YMOOOSOZVWJGNV-VHSXEESVSA-N 204.225 1.678 0 40 BDAB Cn1cc(CNc2cccc(O)c2)cn1 20194085 YLYFBXPJPSNFBV-UHFFFAOYSA-N 203.245 1.738 0 40 BDAB Cc1cccc(NCC(=O)NCC(F)(F)F)n1 157262718 JULYKAVDKNNQBU-UHFFFAOYSA-N 247.220 1.480 0 40 BDAB CCCC(=O)Nc1nnc(-c2ccno2)o1 12234509 FGIAJCHQTZEOQU-UHFFFAOYSA-N 222.204 1.463 0 40 BDAB O=S(=O)(NCCC1=CCCCC1)C1CC1 38489976 AUVUAGJRBUYNEC-UHFFFAOYSA-N 229.345 1.959 0 40 BDAB Cc1oncc1CN(C)[C@@H]1COC[C@@H]1F 585296511 ATCQMFDXBDQGBO-VHSXEESVSA-N 214.240 1.152 0 40 BDAB COC[C@]12CCCO[C@@H]1CCN(C(C)=O)C2 2055771595 KSDBMUXLKMSLOQ-VXGBXAGGSA-N 227.304 1.050 0 40 BDAB Cc1cc(Nc2ccc(O)cc2)n2ncnc2n1 1243299 QHEXWJVMHICYCY-UHFFFAOYSA-N 241.254 1.882 0 40 BDAB CC(C)N(CC(N)=O)C[C@@H]1C[C@H]2C=C[C@H]1C2 101067169 KOQPVXUEPWEELR-SRVKXCTJSA-N 222.332 1.394 0 40 BDAB Nc1cccc(C(=O)Nc2ccc(N)cc2N)c1 262121 YAWBZHHZFBKJDU-UHFFFAOYSA-N 242.282 1.686 0 40 BDAB Cc1noc(C(=O)NCCc2ccc(O)cc2)n1 20722927 GCMZMXWKOOGQTE-UHFFFAOYSA-N 247.254 1.056 0 40 BDAB COC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C 32603121 IQIMATWVJXLXIF-JTQLQIEISA-N 236.271 1.009 0 40 BDAB C[C@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 345782 BVNMEBSCBSVFRO-WPRPVWTQSA-N 219.240 1.577 0 40 BDAB Cc1cc(C)cc(C(=O)N2CCC[C@H](O)C2)c1 32720050 UXUPXNGTBBTXRC-ZDUSSCGKSA-N 233.311 1.900 0 40 BDAB CN1CCN(C(=O)C2CC2)[C@H](c2ccccc2)C1 32819221 DIPVVZASWZGHOM-AWEZNQCLSA-N 244.338 1.912 0 40 BDAB CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1 32841517 DKJGNPJVSMSUBN-SECBINFHSA-N 211.648 1.390 0 40 BDAB Cc1ccnc(NC(=O)c2ccc[n+]([O-])c2)c1 21866785 HMIRUFNFXCDXMG-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB COc1c(N)cccc1-c1nn(C)cc1F 1857794551 ZXOYLETUBOJCEQ-UHFFFAOYSA-N 221.235 1.817 0 40 BDAB Cc1cccc(Nc2ncnc(N)n2)c1 541523 OHWDQSJIVZUPQY-UHFFFAOYSA-N 201.233 1.506 0 40 BDAB COc1cc(NCCN)c2ncccc2c1 1656117 DNICMPQJBWHSCZ-UHFFFAOYSA-N 217.272 1.614 0 40 BDAB C[C@@]1(c2c(F)cccc2F)NC(=O)NC1=O 22176248 WJVWKJADHBGWRG-JTQLQIEISA-N 226.182 1.019 0 40 BDAB in-vitro CCCCNC(=O)c1c[nH]c(=O)c(Cl)c1 54126735 JCHVSKDWOKOLEK-UHFFFAOYSA-N 228.679 1.558 0 40 BDAB CCCO[C@H]1CCN(c2nc(N)cs2)C1 103695314 PTIIKGUZUHANNV-QMMMGPOBSA-N 227.333 1.731 0 40 BDAB CC(C)(O)C1(C(=O)O)[C@H]2C=CC3C=C[C@@H]1[C@@H]32 102263313 CNCRUTLUUWSYJX-PGUTUJBHSA-N 220.268 1.446 0 40 BDAB CCCc1cc(C(=O)NC(C)(C)C)[nH]n1 44249224 UHJMTDUDGSDFTQ-UHFFFAOYSA-N 209.293 1.891 0 40 BDAB CC[C@H]1CN(c2ccc(C(=O)O)cc2)CCN1 54965282 PMDKPKFPPRGHOK-NSHDSACASA-N 234.299 1.573 0 40 BDAB COc1ccc(Br)c(CCN)c1 44396855 DKOJHGDTHVOSEO-UHFFFAOYSA-N 230.105 1.959 0 40 BDAB in-vitro CCOC(=O)[C@@H](CC(C)C)NC(C)=O 2028393 CVLYKMBNKKBAHO-SECBINFHSA-N 201.266 1.100 0 40 BDAB NC(=O)COC(=O)c1ccccc1C(F)(F)F 3385285 VFKGXDYNVJGYDH-UHFFFAOYSA-N 247.172 1.348 0 40 BDAB COc1ccc(-n2cc3cnnc(O)c3n2)cc1 20272332 GDUYILSRKPJUSV-UHFFFAOYSA-N 242.238 1.530 0 40 BDAB CCCCOCCCNCc1cnc(N)nc1 62717401 ZKZPOFJTKWUSGW-UHFFFAOYSA-N 238.335 1.355 0 40 BDAB CCn1ccnc1[C@H](N)c1ccccc1 11735330 GRNPAXFVCGEWKT-LLVKDONJSA-N 201.273 1.951 0 40 BDAB COc1ccc(C)nc1NC(=O)NCC(F)F 97378590 YPSCLQSRPOCOFM-UHFFFAOYSA-N 245.229 1.785 0 40 BDAB CN1CCN(c2ncnc3sccc23)CC1 3603465 UAVFTOOOCCDRMZ-UHFFFAOYSA-N 234.328 1.443 0 40 BDAB O=C([C@H]1CNc2ccccc2O1)N1CCCCC1 3888886 OAQWVCPONCDVHR-CYBMUJFWSA-N 246.310 1.872 0 40 BDAB Cc1nn(C)c(=O)n1-c1c(F)cccc1F 4089178 KKJLGSBLVWNYRV-UHFFFAOYSA-N 225.198 1.158 0 40 BDAB CCNC(=O)CN(CC)CCc1ccccc1 49971271 OQZFQEFKMKNHDT-UHFFFAOYSA-N 234.343 1.687 0 40 BDAB Cc1ccc2occ(-c3nnn[nH]3)c(=O)c2c1 4473175 VVCVSDJCXCPMPC-UHFFFAOYSA-N 228.211 1.282 0 40 BDAB CN1CN(Cc2ccc(Cl)o2)CC1=O 96006910 XCTURKPYGRFJQK-UHFFFAOYSA-N 214.652 1.165 0 40 BDAB CCn1ccc(C(=O)N2CCC[C@H](C)C2)n1 28576384 JRFBELDPYBTLRM-JTQLQIEISA-N 221.304 1.775 0 40 BDAB C[C@@H](c1cnccn1)N1CCC[C@H](CN)C1 70026275 HIOUSJAYXATCKX-WDEREUQCSA-N 220.320 1.208 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NCc1ccccn1 4748297 WQBFYJWMZVEVMO-VIFPVBQESA-N 236.271 1.199 0 40 BDAB O=C(O)CC1CCN(C(=O)C2CC=CC2)CC1 93678862 WQMSXCUUZZWMDW-UHFFFAOYSA-N 237.299 1.666 0 40 BDAB O=C(Nc1cccc(O)c1)[C@H]1CCCCCN1 80998209 WMRIJAGHIALTKF-GFCCVEGCSA-N 234.299 1.863 0 40 BDAB C[C@@H](OC(=O)c1ccoc1)C(=O)NC(C)(C)C 16158989 FLWROYDEPAZBID-MRVPVSSYSA-N 239.271 1.740 0 40 BDAB CC(C)COC(=O)N1CCC[C@H](C(=O)O)C1 19815932 OGBLPMCCEJATPY-VIFPVBQESA-N 229.276 1.576 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCNC1 19840624 HOLFKYFPAJFTQK-UWVGGRQHSA-N 228.336 1.899 0 40 BDAB in-vitro Cc1nc(C)c(C(=O)N(C)C[C@@H](C)C(=O)O)o1 82243615 UHTSHANFIASAFS-ZCFIWIBFSA-N 240.259 1.084 0 40 BDAB CC(C)CN1CCN(C2CCNCC2)C1=O 82360431 YGZWSKRZHNCCBY-UHFFFAOYSA-N 225.336 1.132 0 40 BDAB COCCNC(=O)[C@H](C)Sc1ccccc1 31866512 AUIFUEHMEUUANT-JTQLQIEISA-N 239.340 1.930 0 40 BDAB CN(C)C[C@H]1COc2ccccc2[C@H]1N 62702164 GHGQETRMMUTEAD-CABZTGNLSA-N 206.289 1.257 0 40 BDAB CCCN(CC1CC1)C(=O)c1ccc(C)[nH]c1=O 75120865 QOFYKAQZKPBDKW-UHFFFAOYSA-N 248.326 1.946 0 40 BDAB O=C(O)/C=C/c1ccccc1N1CCOCC1 20526917 XAJVWEULPYXEHL-AATRIKPKSA-N 233.267 1.621 0 40 BDAB NCC1(NC(=O)[C@@H]2CCCS2)CCCC1 69987136 KCRZISXAEVQFJF-VIFPVBQESA-N 228.361 1.270 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccccc1 37461255 XICQTAZOXSDWQS-BDAKNGLRSA-N 205.213 1.346 0 40 BDAB CCCn1cc(CNc2cn(C)nc2C)cn1 189568555 PHFIXRWNWFWBCU-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CN(Cc1c(F)cccc1Cl)C(=O)CN 37493510 WBJAQAATIAVBBQ-UHFFFAOYSA-N 230.670 1.396 0 40 BDAB N[C@@H](CCCCc1ccccc1)C(=O)O 38585857 PZXDKILRPSNHBC-NSHDSACASA-N 207.273 1.811 0 40 BDAB C[C@H](c1ccncc1)N1C[C@H](C(=O)O)CC1=O 35692808 OIZWWQCQWBBCCF-PSASIEDQSA-N 234.255 1.076 0 40 BDAB Cc1cc(=O)cc(O)n1Cc1nc(C(C)C)no1 1547208770 DFYXIOIYNMRREH-UHFFFAOYSA-N 249.270 1.417 0 40 BDAB CC(C)N(C)CC1CCN(CC(=O)O)CC1 79419753 HKXLRJCDRLWODJ-UHFFFAOYSA-N 228.336 1.123 0 40 BDAB CN1C[C@@H](C(=O)N(C)C)[C@@H](c2cccc(N)c2)C1 217663551 DANXGDIJIYQMCE-CHWSQXEVSA-N 247.342 1.002 0 40 BDAB CCC[C@@H](NCc1cnc(C)nc1)C(=O)O 218754593 KVLFADWULNFUID-SNVBAGLBSA-N 223.276 1.128 0 40 BDAB CC1CCN(C[C@H]2CCCN2CCN)CC1 72207552 APLDOVZSHWXLAG-CYBMUJFWSA-N 225.380 1.141 0 40 BDAB CC(=O)NCc1cccc(CN2CCOCC2)c1 224706005 ZDIDDVPEGBLDAF-UHFFFAOYSA-N 248.326 1.155 0 40 BDAB OCC(CO)c1ccc(Br)cc1 44198857 ZOOKQEIWOHSNOH-UHFFFAOYSA-N 231.089 1.517 0 40 BDAB Cc1cc2c(cc1F)[C@@H](O)C[C@H](C(=O)O)O2 85399682 DCSFCKKEQAOZKQ-WCBMZHEXSA-N 226.203 1.403 0 40 BDAB CN(C)c1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1 82341975 VXBIATRBBVEIDS-NEPJUHHUSA-N 234.299 1.140 0 40 BDAB CCn1cnnc1-c1ccc(C(=O)O)cc1 61811296 XQHFXHJFQUJJHJ-UHFFFAOYSA-N 217.228 1.663 0 40 BDAB in-vitro CC(C)NCCCN1C(=O)c2ccccc2C1=O 49633216 FPTQRHXQJHGCKE-UHFFFAOYSA-N 246.310 1.671 0 40 BDAB O=C(c1ccccn1)N1CCSCC1 48325581 BYDWHNRPKPOLNS-UHFFFAOYSA-N 208.286 1.271 0 40 BDAB NCC(=O)Cc1cccc(C(F)(F)F)c1 83324609 NPJQSJYQQPDFGV-UHFFFAOYSA-N 217.190 1.776 0 40 BDAB CC(C)N(CC(=O)O)C[C@@H]1CCCN(C)C1 83318583 YDLXGVNHGPLXOK-LLVKDONJSA-N 228.336 1.123 0 40 BDAB CC(C)S(=O)(=O)N(C)C(=O)c1ccsc1 83773525 MLIPWNPMDRIBQN-UHFFFAOYSA-N 247.341 1.558 0 40 BDAB Cc1cc(C(=O)N(C)C)ncc1Br 238314182 VWQFWKRSRUTVQQ-UHFFFAOYSA-N 243.104 1.854 0 40 BDAB COC(=O)c1cccc(-c2nc[nH]n2)c1 95532226 ONFWMBGMHQJFSQ-UHFFFAOYSA-N 203.201 1.258 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1ccc(F)cc1 96526085 AWZVEGRETJWOBS-VHSXEESVSA-N 208.236 1.056 0 40 BDAB O=C(O)C[C@@H]1CCN1Cc1ccccc1 141574916 CFVPGRZBDAYEOX-NSHDSACASA-N 205.257 1.736 0 40 BDAB CCOCCN(C)Cc1csnn1 97051140 AQEFEBUBPNTISB-UHFFFAOYSA-N 201.295 1.006 0 40 BDAB CC1=N[C@@]2(CC[C@@H]3CN(CC(C)C)C[C@@H]32)C(=O)N1 96261394 BGWLEACLMTUZDC-MBNYWOFBSA-N 249.358 1.271 0 40 BDAB Cc1nnc(CN(C)C(=O)OC(C)(C)C)n1C 96444895 JJGIBFKXIWFIFO-UHFFFAOYSA-N 240.307 1.490 0 40 BDAB CC(C)N(C(C)C)[C@@H](CN)C(F)(F)F 96529442 ZMPAKHCOLOQKAD-QMMMGPOBSA-N 212.259 1.995 0 40 BDAB Cc1nn(C)c(C)c1SC(F)(F)C(=O)O 256052585 NXRZOKWKTSQPHQ-UHFFFAOYSA-N 236.243 1.806 0 40 BDAB Cc1cc(S(=O)(=O)N(C)C)c(Cl)cc1N 585090193 HUKZBLIAJAFIAF-UHFFFAOYSA-N 248.735 1.481 0 40 BDAB Cc1cc(C)n(CCNC(=O)c2ccco2)n1 4988226 SJDSREVWUIZJFT-UHFFFAOYSA-N 233.271 1.523 0 40 BDAB CN1C(=O)C(C)(C)COc2ccc(N)cc21 34936223 OJVZPMLBOVODEB-UHFFFAOYSA-N 220.272 1.650 0 40 BDAB CN(C)C(=O)CSc1cccs1 70226382 AKPZIDISXRYTRE-UHFFFAOYSA-N 201.316 1.928 0 40 BDAB O=C(O)CNC(=O)/C=C/c1ccc(F)cc1 3061113 SVIBVNWJFIIANJ-ZZXKWVIFSA-N 223.203 1.040 0 40 BDAB CCCNC(=O)Cc1noc2ccccc12 20904132 YZIKEDXLPDBACK-UHFFFAOYSA-N 218.256 1.897 0 40 BDAB C/C=C\[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O 12417029 BSECGQHCZYTZFU-FXXDRWHHSA-N 240.328 1.126 0 40 BDAB Cc1ccccc1CN1C(=O)[C@H](C)NC1=S 15569938 PCUIHBPWBHTHBX-VIFPVBQESA-N 234.324 1.600 0 40 BDAB Cc1ccc(C(=O)N(C)CCO)cc1C 32011734 MTXWGMXPTMBSHJ-UHFFFAOYSA-N 207.273 1.368 0 40 BDAB CC[C@H](CO)NCc1cccc2c1OCO2 36168207 OFDOGFMYSOTOFH-SNVBAGLBSA-N 223.272 1.276 0 40 BDAB COc1cc(CC(=N)NO)cc(OC)c1OC 14807431 JFNDPKDCLLMJON-UHFFFAOYSA-N 240.259 1.211 0 40 BDAB Cc1nccc(N2C[C@@H]3CCCC[C@@]3(CO)C2)n1 2086854436 BKGZVPZEIICFJV-JSGCOSHPSA-N 247.342 1.774 0 40 BDAB Cn1cccc1C(=O)NCc1ccccc1 13493571 SLIBJAKSJCMPTI-UHFFFAOYSA-N 214.268 1.955 0 40 BDAB Cc1cccc(CCC(=O)N2CC[C@H](N)C2)c1 51986166 FBDNTASPKZWXMO-ZDUSSCGKSA-N 232.327 1.487 0 40 BDAB O=C(O)c1ccc2nnc(C3CCC3)n2c1 52125424 KFCHZRJMIQCSCK-UHFFFAOYSA-N 217.228 1.695 0 40 BDAB CCNC(=O)/C=C/c1ccc(OC)c(OC)c1 496580 ZQFRKTYYMFXRIT-SOFGYWHQSA-N 235.283 1.853 0 40 BDAB C[C@H](Cc1c[nH]c2ccccc12)NC=O 287724 BOFXRVMNPZGPMC-SECBINFHSA-N 202.257 1.845 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccoc2)[C@@H]1CN 69726323 LIUWQVYLSWVWKV-MWLCHTKSSA-N 222.288 1.479 0 40 BDAB Cn1cc(C(=O)CSc2nccn2C)cn1 76020666 FUMAOYHCVXIRHQ-UHFFFAOYSA-N 236.300 1.129 0 40 BDAB Cc1ccc(-c2nc3c(=O)[nH]cnc3o2)cc1 12395113 KFISMGUGPMDONR-UHFFFAOYSA-N 227.223 1.887 0 40 BDAB COC(=O)[C@@H]1Cc2ccc(C)cc2C1=O 1855447 JSODNIIBTFVQMN-SNVBAGLBSA-N 204.225 1.523 0 40 BDAB CC(=O)Oc1cccc(CCC(=O)O)c1 2566011 POPFONPCKLOCIE-UHFFFAOYSA-N 208.213 1.629 0 40 BDAB Cc1cccc(C(=O)OCC(=O)NC2CC2)c1C 3452125 UALHXOLWKHHPAE-UHFFFAOYSA-N 247.294 1.739 0 40 BDAB CN(C)CCCn1cnn2c3ccccc3nc12 779955 ZOGIVFNTULRYGE-UHFFFAOYSA-N 243.314 1.636 0 40 BDAB NC(=O)COC(=O)c1cc2ccccc2s1 6113047 NGTNJKCXJQATDF-UHFFFAOYSA-N 235.264 1.543 0 40 BDAB COC[C@H](C)NC(=O)c1onc(C)c1Cl 6738134 ADAKPXRUUIHUBX-YFKPBYRVSA-N 232.667 1.401 0 40 BDAB CCOC(=O)c1nocc1C(=O)c1cccnc1 1391564 JVTUKPSZGOCFIU-UHFFFAOYSA-N 246.222 1.477 0 40 BDAB COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C 26507962 FCDXTJFAMMWFPJ-UHFFFAOYSA-N 233.223 1.245 0 40 BDAB biogenic N[C@H]1C[C@H](F)CN(Cc2ccccc2)C1 107266998 GDKWWZUZIWWDTA-RYUDHWBXSA-N 208.280 1.558 0 40 BDAB CCO[C@H](C)C(=O)NCCc1ccsc1 57996610 CHODQYAXYGYLNT-SECBINFHSA-N 227.329 1.832 0 40 BDAB CCc1noc(C)c1[C@@H]1CCCN1CCN 22763010 KRNAMEUECSAYOV-NSHDSACASA-N 223.320 1.641 0 40 BDAB CC[C@@H](CNC(C)=O)N1CCc2ccccc2C1 46246615 FEPNANOOIDOAJL-HNNXBMFYSA-N 246.354 1.959 0 40 BDAB CC(=O)NCC(=O)Nc1c(C)cc(C)cc1C 12852884 MZXNVBRRXLSJHI-UHFFFAOYSA-N 234.299 1.686 0 40 BDAB CCOC(=O)N[C@H]1CCCN(C(=O)CC)C1 48466102 VXRILGUYYVOXBK-VIFPVBQESA-N 228.292 1.134 0 40 BDAB CCOC(=O)c1csc(N(C)C)n1 39121834 SIKJQUOJVGLXQK-UHFFFAOYSA-N 200.263 1.386 0 40 BDAB in-vitro O=C(O)[C@@H]1CSCN1C(=O)C1CCCC1 19482574 ZELXUMDRQDSOPX-QMMMGPOBSA-N 229.301 1.163 0 40 BDAB in-vitro O=C(NCc1ccccc1)C1=COCCO1 5557831 NLWBKCOTOUXYDY-UHFFFAOYSA-N 219.240 1.191 0 40 BDAB CN1C(=O)O[C@@](C)(c2ccccc2)[C@@]1(C)O 4776594 ZXMCZXMDVUYGRY-NWDGAFQWSA-N 221.256 1.692 0 40 BDAB CCOC(=O)c1ccc([C@@H](C)NN)cc1 66346323 OEZNTSMHCAKDNV-MRVPVSSYSA-N 208.261 1.388 0 40 BDAB in-vitro CN1CC(=O)N(c2ccccc2F)C1=S 96170795 GNGYBACVBHNPHY-UHFFFAOYSA-N 224.260 1.389 0 40 BDAB O=C1NC(=O)[C@@]2(CCCCc3ccccc32)N1 7784440 BCSYSQVTCKMBMK-ZDUSSCGKSA-N 230.267 1.448 0 40 BDAB in-vitro Cc1ccnc(N2CCCC[C@@H]2CC(N)=O)n1 91016837 XEUCISAQQWHLQY-SNVBAGLBSA-N 234.303 1.019 0 40 BDAB c1cnc2c(N3CCCC3)ncnc2n1 27817539 SMOBLTZWQCJPCR-UHFFFAOYSA-N 201.233 1.020 0 40 BDAB CC(C)NC(=O)NCC1([C@@H](C)CCO)CCC1 95462880 SVBQUAQRTVDOFE-NSHDSACASA-N 242.363 1.883 0 40 BDAB COCc1nc([C@@H](N)c2ccc(OC)cc2)n[nH]1 95533703 WPQDPWCBAZJAOK-NSHDSACASA-N 248.286 1.008 0 40 BDAB O[C@@H]1CCN(C/C=C/c2ccc(F)cc2)C1 95982445 QAFKEVLDJHBTPI-ZIYVKSGCSA-N 221.275 1.906 0 40 BDAB CCn1nc(C)c(NC(=O)c2ccnnc2)c1C 89236283 FFPGWAAXDDQHPD-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB OC[C@@H]1CCCN1c1ccc(C(F)(F)F)nn1 89794325 OHACENNUTZJLRL-ZETCQYMHSA-N 247.220 1.457 0 40 BDAB CC(=O)Oc1cc(=O)[nH]c2ccccc12 32137948 HSJBLJFDERXUDJ-UHFFFAOYSA-N 203.197 1.453 0 40 BDAB Cc1cccc(OC[C@H](O)CNC2CC2)c1C 33465454 ZJMZORXHJZZATF-CYBMUJFWSA-N 235.327 1.795 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCN1)CCO2 306145817 RGCQWYWRDFHAIY-GFCCVEGCSA-N 205.257 1.666 0 40 BDAB Cc1ccsc1CN(CCN)C1CC1 79436124 GDCKIVMOIQKOPC-UHFFFAOYSA-N 210.346 1.980 0 40 BDAB COc1cc(OC)c([C@@H]2C[C@@H]2N)c(OC)c1 37381184 PSZZKLQZWAAUIU-BDAKNGLRSA-N 223.272 1.527 0 40 BDAB O=C(O)COc1cc(=O)oc2ccccc12 38545774 HCADRKLBKXNECB-UHFFFAOYSA-N 220.180 1.256 0 40 BDAB CNC1CCN(c2ccc(Cl)nn2)CC1 72221018 OBEAATUNSBSLHA-UHFFFAOYSA-N 226.711 1.318 0 40 BDAB CN(C)c1ccnc([C@@H]2CCCN2C)n1 72382320 CEGDAQGJNRETEX-VIFPVBQESA-N 206.293 1.309 0 40 BDAB Cc1cc(C)cc(NC(=S)C(N)=O)c1 34925441 ZHQCQDRUGGBHPL-UHFFFAOYSA-N 208.286 1.528 0 40 BDAB C[C@@H](C(=O)O)n1cc(NC2=NCCCC2)cn1 217811163 IHGLAAOGZGNUIB-QMMMGPOBSA-N 236.275 1.523 0 40 BDAB O=C(O)c1[nH]nnc1-c1cccc(F)c1 75132422 VIJSVQBIRMWISX-UHFFFAOYSA-N 207.164 1.309 0 40 BDAB CC1(C)[C@@]2(CC(=O)O)CC[C@@]1(C)OC2=O 217633297 YYEBUYYDWGDBQL-GHMZBOCLSA-N 212.245 1.583 0 40 BDAB O=C1CCc2nc(N3CCSCC3)ncc21 40175478 NAYHUSLKGJTTBH-UHFFFAOYSA-N 235.312 1.159 0 40 BDAB CCOC(OCC)C1CCN(C)CC1 43503187 GXWMUDDGXSJNEP-UHFFFAOYSA-N 201.310 1.727 0 40 BDAB N=C(N)c1c(F)c(F)c(C(=O)O)c(F)c1F 199561709 SOXQFVCXHMNBGQ-UHFFFAOYSA-N 236.124 1.225 0 40 BDAB CCCCN1NC2(CCCC2)NC1=S 225351700 UCVHNVOGANEKPX-UHFFFAOYSA-N 213.350 1.752 0 40 BDAB Cc1ccc([C@H]2CNC[C@@H]2C(=O)O)s1 82373349 AKPKENFDUSQNKO-YUMQZZPRSA-N 211.286 1.444 0 40 BDAB c1ccc(-c2nc([C@@H]3CNCCO3)no2)cc1 95829637 RDHYTNNISFECNB-JTQLQIEISA-N 231.255 1.398 0 40 BDAB COC(=O)c1csc2c(N)ncnc12 95743286 HOUPFWMYFZHGDQ-UHFFFAOYSA-N 209.230 1.060 0 40 BDAB O[C@@H]1CCc2cnn(Cc3ccccn3)c2C1 333523992 ZYGXGDOSBDWACH-GFCCVEGCSA-N 229.283 1.176 0 40 BDAB C[C@@H]([C@@H](O)c1ccc(Cl)cc1)S(C)(=O)=O 96519330 DZIDQDNDLSZXMN-OIBJUYFYSA-N 248.731 1.807 0 40 BDAB Cc1n[nH]cc1CN[C@H](C)[C@@H]1CCCO1 36901699 PLJXSSQMGLEBJH-KOLCDFICSA-N 209.293 1.375 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CO)C[C@@H]12 253182469 ILVWYZYLTRYTDX-KCJUWKMLSA-N 213.277 1.378 0 40 BDAB O=C1CNC(=O)N1[C@@H]1CCO[C@H]1c1ccccc1 272084420 FTCGVQZZUUMSNT-PWSUYJOCSA-N 246.266 1.068 0 40 BDAB Cc1cc(CN2CCN(C=O)CC2)cc(C)c1O 25703566 PSXSEXVNDGERHX-UHFFFAOYSA-N 248.326 1.283 0 40 BDAB O=C(NCC1(O)CCCC1)C1CCCCC1 36110383 KAXIDJLQKPOIPD-UHFFFAOYSA-N 225.332 1.988 0 40 BDAB Nc1nncc(-c2cc(F)ccc2F)n1 36722143 RYVVGURBKPZANE-UHFFFAOYSA-N 208.171 1.399 0 40 BDAB in-vitro COC(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1 72738909 KXINGXMRKNXCNZ-LBPRGKRZSA-N 247.294 1.517 0 40 BDAB COC(=O)c1ccc(N2CCNCC2)cc1F 96314443 ZPIJTNXEKLSQBA-UHFFFAOYSA-N 238.262 1.022 0 40 BDAB Cc1nn(C)cc1CN1CCC=C(F)C1 274508353 UQISXRBQTYCTTF-UHFFFAOYSA-N 209.268 1.788 0 40 BDAB CCN(CC)CCCN1CCO[C@H](C)[C@@H]1C 191808938 BJXFTPPTFODYIE-QWHCGFSZSA-N 228.380 1.828 0 40 BDAB COCCCNc1ccc(N)cc1C(=O)OC 41082741 OTGAKOOTJFLWLK-UHFFFAOYSA-N 238.287 1.504 0 40 BDAB Cc1ccc(C(=O)NCc2cn[nH]n2)c(F)c1 96454978 QNLUCVPJNGSMRM-UHFFFAOYSA-N 234.234 1.182 0 40 BDAB C[C@@H]1N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]12 261508761 WQOAVSYOMGNWAT-IVZWLZJFSA-N 226.320 1.604 0 40 BDAB COc1cc2c(c3c1OCO3)CCNC2 261829796 QPZXHRNEWDSGAA-UHFFFAOYSA-N 207.229 1.070 0 40 BDAB COCC(=O)c1cc(OC)c(OC)c(OC)c1 14725119 IKIDZWDTAZORCK-UHFFFAOYSA-N 240.255 1.542 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)[nH]n1 16973638 UBDSOYUMWWSHFM-BDAKNGLRSA-N 249.270 1.324 0 40 BDAB CC[C@@H](C)[C@H](N)C(=O)N1CCCCCC1 19502838 YRLGNCQASLTTNG-MNOVXSKESA-N 212.337 1.762 0 40 BDAB C[C@H]1COC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 166339356 KZKMFHYBYZMBPB-YUMQZZPRSA-N 245.275 1.095 0 40 BDAB O=C(O)C[P@](=O)(O)CCc1ccccc1 20102335 IHJCJVSDTXBLBL-UHFFFAOYSA-N 228.184 1.584 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCN2)nc1 20282680 LECYFWHVJWEUFK-VIFPVBQESA-N 205.261 1.081 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2[C@@H]1C(=O)O 100503130 RTWMQNSZCUYSJJ-XLPZGREQSA-N 227.260 1.326 0 40 BDAB O=C1CS[C@H]2N1CCCNC21CCCCC1 102281 ABQNNGKKDURJLS-LLVKDONJSA-N 240.372 1.584 0 40 BDAB biogenic COC(=O)c1c(C)nc2cc(C)ccn12 151933 JICHYTYTHLHRCF-UHFFFAOYSA-N 204.229 1.738 0 40 BDAB COC(=O)c1c(C)cccc1OC(C)=O 1683851 ALADECPSHFJGRZ-UHFFFAOYSA-N 208.213 1.707 0 40 BDAB O=C(NSN1CCOCC1)c1ccccc1 1711419 NHJOOFMVYLXZHV-UHFFFAOYSA-N 238.312 1.312 0 40 BDAB CCOc1cccc(C[C@H](N)C(=O)O)c1 3679849 SEYVYCRBBASCRX-JTQLQIEISA-N 209.245 1.040 0 40 BDAB Cc1ccc(OCc2n[nH]c(N)n2)cc1 4227366 SKKKWCYJUXRBKZ-UHFFFAOYSA-N 204.233 1.274 0 40 BDAB COCc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 8041045 UBMTVKFWOYDQCT-ZDUSSCGKSA-N 249.310 1.742 0 40 BDAB Cc1ccc2[nH]cc(CCNC(N)=O)c2c1 8730533 PKCJRUUEMSKFBV-UHFFFAOYSA-N 217.272 1.687 0 40 BDAB C[C@H]1c2cccn2CCN1CC(=O)NC1CC1 23706682 KKLLMNFXIKJALE-JTQLQIEISA-N 233.315 1.143 0 40 BDAB Nc1nc(Nc2ccc(-n3ccnc3)cc2)n[nH]1 51943889 UJCOEIAXQOBBFP-UHFFFAOYSA-N 241.258 1.316 0 40 BDAB O=C(O)c1ccc(N2C(=O)CCCC2=O)cc1 2281706 XITYSEZIYHNZCV-UHFFFAOYSA-N 233.223 1.428 0 40 BDAB Nc1nc(Cl)cn(C2CCCCC2)c1=O 62714148 ZLMSKTQOJMNGRA-UHFFFAOYSA-N 227.695 1.984 0 40 BDAB CN(C)[C@@H](CN)c1cc(F)c(F)c(F)c1 62709498 NPNGPGZRSJFXEA-VIFPVBQESA-N 218.222 1.665 0 40 BDAB CC(C)N(CCNC(=O)[C@H]1CCCO1)C(C)C 48301101 XDABFGFUJNIJLK-GFCCVEGCSA-N 242.363 1.400 0 40 BDAB O=C(O)c1ccccc1[C@H]1CCCNC1 28635041 BAWNTPWIVXZYLH-VIFPVBQESA-N 205.257 1.852 0 40 BDAB CC[C@@H](N)C(=O)N[C@H](C)c1cccs1 36871738 ICBPNXNIIVHBPZ-HTQZYQBOSA-N 212.318 1.663 0 40 BDAB in-vitro O=S(=O)(NCC1CC1)c1ccc(Cl)nc1 19395517 VKGSAVMERBGRKI-UHFFFAOYSA-N 246.719 1.423 0 40 BDAB in-vitro CC(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1 83037098 YUQHINOGJIAJLS-NWDGAFQWSA-N 222.263 1.099 0 40 BDAB C1CO[C@@H](CSc2nc(C3CC3)n[nH]2)C1 39778610 UWHSJOWSJYSRPR-MRVPVSSYSA-N 225.317 1.953 0 40 BDAB COc1cccc(Cn2nccc2N)c1 19689460 GJWBIDSACOGQCP-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB Cc1cc(=O)[nH]c(N2CCC(C)CC2)n1 5625820 KTPJEEDKWCVOLM-UHFFFAOYSA-N 207.277 1.315 0 40 BDAB COc1ccc([C@@H]2C[C@]2(CN)CO)cc1 62713321 BDUWDTAIMSONOZ-RYUDHWBXSA-N 207.273 1.120 0 40 BDAB Cc1ccc(NC(=O)NC2CCNCC2)cc1 4935140 PXVGGIQBHKACFZ-UHFFFAOYSA-N 233.315 1.869 0 40 BDAB COc1ccccc1CC(=O)CC(=O)O 80437699 ZQNHWFMOURNJTE-UHFFFAOYSA-N 208.213 1.282 0 40 BDAB Cc1nc(C2(N)CCCC2)[nH]c(=O)c1C 68576910 STSYABGVSIDNJW-UHFFFAOYSA-N 207.277 1.115 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 70270931 DJIVEMPXVXHZAE-GXSJLCMTSA-N 234.255 1.076 0 40 BDAB Cc1occc1C(=O)N[C@@H](C)CCC(=O)O 69837799 NFCOUDRWXAPQSU-ZETCQYMHSA-N 225.244 1.571 0 40 BDAB N[C@H](c1ccccc1C(F)(F)F)[C@@H](O)C(=O)O 8700601 YIGYZBFRVLGTOV-HTQZYQBOSA-N 249.188 1.151 0 40 BDAB O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)C1CC=CC1 85006423 QPYODLXMFBKTMB-NXEZZACHSA-N 223.272 1.322 0 40 BDAB O=C(CCc1nc[nH]n1)Nc1ccc(F)cc1 75105323 ASEFLHKWKMZWGE-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB Cc1ccc(NC(=O)c2c[nH]ccc2=O)cc1 22073306 FFSHIWJGJKJAFV-UHFFFAOYSA-N 228.251 1.936 0 40 BDAB O=C(O)CCn1ccc(=O)c2ccc(F)cc21 64874577 BJIAFYICWJKBKC-UHFFFAOYSA-N 235.214 1.615 0 40 BDAB CCCCNC(=O)C(=O)NC1CCC(C)CC1 408709263 YOYLWPSLPBUTJJ-UHFFFAOYSA-N 240.347 1.598 0 40 BDAB O[C@@H]1CCN(CCOc2ccccc2Cl)C1 61707880 YRIUYYKTCASZNS-SNVBAGLBSA-N 241.718 1.785 0 40 BDAB in-vitro COCCn1cnc(-c2ccc(F)cc2)cc1=O 38903237 FGNYVTXOFPYIFQ-UHFFFAOYSA-N 248.257 1.696 0 40 BDAB CC(C)(CO)n1c(N)nc2cccc(F)c21 75947459 AFSPEYYEZDHAIO-UHFFFAOYSA-N 223.251 1.485 0 40 BDAB CC(=O)NC[C@H](n1cccn1)C(F)(F)F 528449134 DVHZUDYALSSPSY-ZETCQYMHSA-N 221.182 1.123 0 40 BDAB Cc1noc(C)c1S(=O)(=O)Nc1ccon1 32610699 HPPFGQCXYVCLQV-UHFFFAOYSA-N 243.244 1.080 0 40 BDAB COC(=O)C[C@@H](C)NC(=O)/C=C/c1ccncc1 74051675 IGDMJAHLABUYDP-HMDXOVGESA-N 248.282 1.163 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1COCCO 79390470 KJJZXULSEAOJAA-JTQLQIEISA-N 245.319 1.395 0 40 BDAB C1=C/C[n+]2ccccc2-c2cccc[n+]2C/1 34721229 NMBZGYUDPXTYAT-AATRIKPKSA-N 210.280 1.498 0 40 BDAB O=C(c1ccoc1)N1CCC[C@@H]1Cn1nccn1 675007919 DFDWKRUMQCVEJB-LLVKDONJSA-N 246.270 1.176 0 40 BDAB CN[C@H](CO)c1cc(Br)ccc1F 38121228 WAKKKEJVCCGCLI-SECBINFHSA-N 248.095 1.841 0 40 BDAB N[C@@H]1CCC[C@@H]1NCCc1cccs1 218874420 WJGVXTQYDKCYTE-MNOVXSKESA-N 210.346 1.760 0 40 BDAB CCCn1cc(C[C@H]2C[C@H]2C(=O)O)cn1 217826626 QJARVDRCTQQMPX-VHSXEESVSA-N 208.261 1.556 0 40 BDAB Cc1nc(O)cc(C2CN(C(C)C)C2)n1 72381396 KEXKCVKACRULFX-UHFFFAOYSA-N 207.277 1.298 0 40 BDAB OC[C@@H](c1cccc(F)c1)N1CCOCC1 70453023 MJRUMHSNKFLFLN-LBPRGKRZSA-N 225.263 1.191 0 40 BDAB CN(C)C1CCC(N(CCO)C2CC2)CC1 79426382 RWMPQWMWNWVMTC-UHFFFAOYSA-N 226.364 1.316 0 40 BDAB CCCS(=O)(=O)N(C)Cc1ccccc1 45929228 DBPAHYQUNMONQL-UHFFFAOYSA-N 227.329 1.858 0 40 BDAB OCCN(Cc1ccccc1F)C1CC1 48065348 KUOJJNMPXQLOTM-UHFFFAOYSA-N 209.264 1.782 0 40 BDAB CCOC(=O)[C@H](N)c1ccc(O)c(Cl)c1 49822999 BZDYTLZSKRPSHV-SECBINFHSA-N 229.663 1.609 0 40 BDAB CC(C)Oc1nn(CCO)c2ccc(N)cc12 225775076 QBROAGIAMDAYOM-UHFFFAOYSA-N 235.287 1.398 0 40 BDAB CCC(CC)C(=O)N[C@@H]1C=C[C@H](CO)C1 81792600 OGZYETVXYAIMMA-GXSJLCMTSA-N 211.305 1.476 0 40 BDAB O=C(O)c1nn(-c2ccccc2)nc1Cl 89261929 MVPHRCZCJNRYET-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB O=C(O)[C@@H]1CC[C@H]2[C@@H](C1)C[C@H]1CCCN21 85398580 LMMIQQXNABPYTE-YTWAJWBKSA-N 209.289 1.724 0 40 BDAB CN(C(=O)[C@]1(C)CC1(F)F)[C@H]1CCOC1 335171576 VAJYHDXOYKHEDT-CBAPKCEASA-N 219.231 1.279 0 40 BDAB C[C@H]1C(=O)N(C[C@]2(C)CCCS2)C(=O)N1C 334426966 WLQQEEFYOGEOOX-KWQFWETISA-N 242.344 1.555 0 40 BDAB Cc1cccc([C@H](C)NC[C@H](O)CN(C)C)c1 96477263 GSYIJRXEHAVPNJ-JSGCOSHPSA-N 236.359 1.568 0 40 BDAB O=C(O)[C@H]1CCC=NN1Cc1ccccc1 95748915 QMSFSPURTXNXPS-LLVKDONJSA-N 218.256 1.721 0 40 BDAB N[C@@H](c1ccc(O)cc1)[C@@H](N)c1ccc(O)cc1 95532360 FQRUNJQARWTBBE-KBPBESRZSA-N 244.294 1.798 0 40 BDAB CC[C@H](C(=O)c1ccc(F)cc1)S(C)(=O)=O 96518044 KGMGBZIOWGCXFO-SNVBAGLBSA-N 244.287 1.832 0 40 BDAB Cc1cnn2c(C(=O)O)cc(-c3ccco3)nc12 95098668 WBBPAPFQOAYWGH-UHFFFAOYSA-N 243.222 1.996 0 40 BDAB CC(C)CCC(=O)N1CC[C@H]2CC[C@@H](C1)N2 96083683 MMBJQLAIUZCIDQ-NEPJUHHUSA-N 224.348 1.776 0 40 BDAB NC(=O)c1cccc(N)c1C(F)(F)F 709871178 DAUPOWWOUCAHNY-UHFFFAOYSA-N 204.151 1.387 0 40 BDAB COC(=O)c1cc2c(s1)=NC1=CC=C[C@@H](C)C=21 1082533778 AKJNBUILMPLUSG-SSDOTTSWSA-N 245.303 1.408 0 40 BDAB CN(C)C=CC(=O)c1cccc([N+](=O)[O-])c1 54972455 CNGBILRLACOBKO-UHFFFAOYSA-N 220.228 1.853 0 40 BDAB Cc1cc(C)cc(CN2C[C@@H]3C[C@]3(N)C2)c1 96082172 AXMRCBHFAITPLG-KBPBESRZSA-N 216.328 1.836 0 40 BDAB CN1CC[C@H]2CN(C(=O)c3ccco3)C[C@H]2C1 96081392 AKZPEWWJVXMIPN-WDEREUQCSA-N 234.299 1.303 0 40 BDAB O=S1(=O)CC[C@@H](OCc2ccccc2)C1 5279041 CREJFXNRESKQFT-LLVKDONJSA-N 226.297 1.390 0 40 BDAB CC(C)C[C@@H]1NC(=O)N(C[C@H]2CCCO2)C1=O 5324590 AJFRWQAXIDHJNW-ZJUUUORDSA-N 240.303 1.132 0 40 BDAB O=C(NBr)c1ccccc1 13375851 FLYWSBDBTKARFZ-UHFFFAOYSA-N 200.035 1.726 0 40 BDAB NN1CCCN(Cc2ccccc2)CC1 19167085 GHKWIACKPFWDCZ-UHFFFAOYSA-N 205.305 1.068 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cncc(F)c1 164093584 UPMZXJWTWDSAQK-JTQLQIEISA-N 224.235 1.130 0 40 BDAB CNc1cccc([C@@H]2CCCN2C(C)=O)n1 205701503 MNVSHLFAENAWPA-NSHDSACASA-N 219.288 1.807 0 40 BDAB C[C@@H]1C[C@H](NC(=O)/C=C\C(=O)O)CC(C)(C)C1 6437956 VJVRSOGEUWANMN-OOMSKYPHSA-N 239.315 1.958 0 40 BDAB CC[C@@]1(/C=C\C(C)C)C(=O)N=C(S)NC1=O 5599171 CAKSIGQXKKAMBQ-WAYWQWQTSA-N 240.328 1.537 0 40 BDAB O=C(Nc1cn[nH]c1)c1ccccc1O 35237535 BATCCJPMDJSZTR-UHFFFAOYSA-N 203.201 1.368 0 40 BDAB CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)NN 100234459 ZJWAHIBDCWXCHU-DKCNOQQISA-N 227.377 1.539 0 40 BDAB Cc1ccc(NC(=O)c2nccnc2N)cc1C 13003920 DPSCHCUXBSPDCS-UHFFFAOYSA-N 242.282 1.928 0 40 BDAB CCn1nccc1C(=O)N1CCCCCC1 27938786 JSBNSCRVTYLNOH-UHFFFAOYSA-N 221.304 1.919 0 40 BDAB CCCNC(=O)NCCCN1CCCCC1 72790065 ACYFBMAUUNPELQ-UHFFFAOYSA-N 227.352 1.572 0 40 BDAB O[C@@H]1CC[C@@H]1Nc1ncc(Br)cn1 585297562 GSTFRQLOGCLOPC-NKWVEPMBSA-N 244.092 1.174 0 40 BDAB CC(C)(C)NC(=O)CN1CCC(F)(F)CC1 585380079 IGJPKLJPHIKYEI-UHFFFAOYSA-N 234.290 1.632 0 40 BDAB O=C(COCC(F)(F)F)N1CCCCC1 40107370 QBANIQVLWUXOQB-UHFFFAOYSA-N 225.210 1.578 0 40 BDAB COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 41555 LPHCHTHYLJWWIY-UHFFFAOYSA-N 249.310 1.887 0 40 BDAB CCc1c(C(=O)O)nnn1Cc1ccc(F)cc1 50214237 DBYGVJYOSBEGGI-UHFFFAOYSA-N 249.245 1.726 0 40 BDAB in-vitro O=C(NCCc1ccccn1)NC1CCCC1 30986580 MJJVWRJEPAJPQR-UHFFFAOYSA-N 233.315 1.866 0 40 BDAB Cc1n[nH]cc1CNCc1nccs1 40451580 KVOIXJAHMNVUFV-UHFFFAOYSA-N 208.290 1.464 0 40 BDAB Cc1ccc(-n2cccn2)c(C(=O)O)c1 40449003 FILIVWMASJBSKK-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB OCCCNc1ccc(Br)cn1 20566001 FHLOOBDPYBHXQE-UHFFFAOYSA-N 231.093 1.638 0 40 BDAB Cc1cccc(N2CCN(CC[C@H](C)N)CC2)c1 32627400 GTWNGHGXDIZFTP-AWEZNQCLSA-N 247.386 1.854 0 40 BDAB in-vitro O=C(O)Cc1ccc(NC(=O)C(F)(F)F)cc1 344371 PXOSUSANPOVCLP-UHFFFAOYSA-N 247.172 1.815 0 40 BDAB O[C@H](COc1ccccc1)CN1CCCCC1 37905 QPMPQYGUAKDGAE-ZDUSSCGKSA-N 235.327 1.912 0 40 BDAB in-vitro Cc1cccc(OCC(=O)NC2CC2)c1C 2763166 PCLBJWZITKRRBQ-UHFFFAOYSA-N 219.284 1.961 0 40 BDAB COc1ccc(OC)c2c(C=O)c[nH]c12 489232 UOJNCDLJUQYIBQ-UHFFFAOYSA-N 205.213 1.998 0 40 BDAB Cc1nn(CCCC(=O)O)cc1Br 12357816 FAVMWAYCTJGCSE-UHFFFAOYSA-N 247.092 1.819 0 40 BDAB in-vitro CCOC1(NC(=O)N(C)C)[C@H]2CCC[C@@H]21 1567009 HCAHFKQFRVJFAN-IUCAKERBSA-N 212.293 1.420 0 40 BDAB CN(C)CCS(=O)(=O)c1ccc(Cl)cc1 1736523 WWZUCJCODPRZCL-UHFFFAOYSA-N 247.747 1.675 0 40 BDAB CN(C)C(=O)N[C@H]1CCc2ccccc21 1732759 YNXMONFYHPWUOT-NSHDSACASA-N 204.273 1.945 0 40 BDAB C[C@@H](NC(=O)CSc1ccccc1)C(=O)O 33434591 GGQHBMGKIUWBHB-MRVPVSSYSA-N 239.296 1.368 0 40 BDAB in-vitro CCOC(=O)c1nnc(-c2ccccc2)[nH]1 6655930 VKPREIBEFAUPBD-UHFFFAOYSA-N 217.228 1.648 0 40 BDAB Cn1ncc2c(NCc3ccccc3)ncnc21 838233 IGHOYJOUGQNIAB-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)c2cnn(C)c2C)no1 42497235 IAQXTTMYAUUICS-QMMMGPOBSA-N 248.286 1.516 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)[C@@H](C)S(C)(=O)=O)C1 48189199 JCQWAGIGOSCBKX-BBBLOLIVSA-N 247.360 1.114 0 40 BDAB O=Cc1ccc2c(c1Br)OCO2 35904873 QBVZVVIMRXNRKU-UHFFFAOYSA-N 229.029 1.990 0 40 BDAB CCOc1ncccc1CNC(=O)NCC1CC1 58342570 IUISUFMIGVBXIT-UHFFFAOYSA-N 249.314 1.690 0 40 BDAB CCN(CC)S(=O)(=O)NC1CCCCCC1 65493682 PDAOGAXLJPHVDE-UHFFFAOYSA-N 248.392 1.885 0 40 BDAB CCOCCS(=O)(=O)Oc1cccc(F)c1 65564615 ZJTLULPGHULFPP-UHFFFAOYSA-N 248.275 1.571 0 40 BDAB Cn1c(CCCCN)nc2ccccc21 4535856 AEYIOAIKPNBNDG-UHFFFAOYSA-N 203.289 1.855 0 40 BDAB C[C@H]1CCCN(C(=O)c2cccnc2)C1 5529204 VQOZTYKIYQLPEL-JTQLQIEISA-N 204.273 1.954 0 40 BDAB COCCNCc1cccc2[nH]ccc12 14987973 XZODZOZILSMJFT-UHFFFAOYSA-N 204.273 1.904 0 40 BDAB biogenic CC(C)[C@@H](O)Cc1nc([C@@H]2CCCO2)no1 83715270 VCUPJXUKMIDKEK-IUCAKERBSA-N 226.276 1.481 0 40 BDAB CCn1c(=O)c(O)nc2c3nsnc3ccc21 9879838 OCMBDBDXJSMUQM-UHFFFAOYSA-N 248.267 1.127 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1ccoc1 97018229 VNXHKURHQSKYSV-LLVKDONJSA-N 225.244 1.653 0 40 BDAB Cc1cc(C(=O)N2CCCCC2)nc(N(C)C)n1 72241204 SKPNVZNOIGYTFY-UHFFFAOYSA-N 248.330 1.477 0 40 BDAB CO[C@H]1CCC[C@H]1OC(=O)c1ccncc1F 97148354 VDGJFUXJWKZOOA-WDEREUQCSA-N 239.246 1.945 0 40 BDAB COC[C@H](NC(=O)Nc1cccc(C)n1)C1CC1 97142822 FZMQPUHKXBPOGZ-NSHDSACASA-N 249.314 1.937 0 40 BDAB C[C@@H](SCCc1ccccc1)C(N)=O 95431615 SPGJFIOTQHSABE-SECBINFHSA-N 209.314 1.836 0 40 BDAB COCC(=O)N1CCOc2ccc(F)cc21 88266299 DLBDSVIJALZBGD-UHFFFAOYSA-N 225.219 1.198 0 40 BDAB COC(=O)c1ccc(F)c2c1CC(=O)N2 85224291 HFRWFBKQGRXZKX-UHFFFAOYSA-N 209.176 1.107 0 40 BDAB CC(C)(C)OC(=O)NC(C)(C)c1ncon1 75767582 IDNDYSUDBDAUQG-UHFFFAOYSA-N 227.264 1.829 0 40 BDAB O=C1CN(Cc2ccccc2)C2(CCC2)CN1 306145731 OSSDIVQYPDKHBE-UHFFFAOYSA-N 230.311 1.541 0 40 BDAB Cc1noc(C(=O)O)c1Br 26439084 YCSWJQZKLVFEQL-UHFFFAOYSA-N 205.995 1.444 0 40 BDAB CCOC(=O)c1ccc(CS(C)(=O)=O)cc1 69200441 PGQFIGRMKFTJMN-UHFFFAOYSA-N 242.296 1.408 0 40 BDAB O=C(O)[C@H]1O[C@H]1c1cccc(Br)c1 67801495 SHWHXBLSGCUWEC-YUMQZZPRSA-N 243.056 1.974 0 40 BDAB O=C(O)[C@H]1[C@@H]2CC[C@H](C[C@H]1C(=O)O)C21CC1 3852255 PKIYTJNFACUKEC-LURQLKTLSA-N 224.256 1.598 0 40 BDAB biogenic Cn1nc(C2CC2)cc1-c1nnc(N)s1 408717520 FJUJYEGLHHBTJM-UHFFFAOYSA-N 221.289 1.398 0 40 BDAB COc1ccc2onc(N3CCNCC3)c2c1 72208984 VNQYJLHEHIVLEP-UHFFFAOYSA-N 233.271 1.246 0 40 BDAB CN1CCOC[C@H]1c1nc(-c2cccnc2)c[nH]1 77262305 FSCFDYWVPPJOLO-LBPRGKRZSA-N 244.298 1.475 0 40 BDAB biogenic,in-vitro CC(C)(N)CNC(=O)OCc1ccccc1 34505895 YOQCQUOSSVXHLD-UHFFFAOYSA-N 222.288 1.650 0 40 BDAB COC(=O)[C@H]1C[C@@H](Sc2ccccc2)CN1 34212674 FLFNOZCQDVFYBU-GHMZBOCLSA-N 237.324 1.682 0 40 BDAB COc1cccc(CCN)c1OC(F)F 37721688 OOMQPJWIWGGLIS-UHFFFAOYSA-N 217.215 1.798 0 40 BDAB Cc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1 38862929 FGJZERFVRPEDQK-VHSXEESVSA-N 200.241 1.465 0 40 BDAB O=C1Cc2cc(Br)ccc2O1 34116660 QIPSJPXUPBXGKI-UHFFFAOYSA-N 213.030 1.911 0 40 BDAB O=C(O)c1ccc(-n2cnnn2)c(Cl)c1 70601988 NGPCWMDMPJMRCO-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB O=S1(=O)CC(F)(F)[C@@]1(F)C(F)(F)F 216646334 YTEBQACGSSUBBT-VKHMYHEASA-N 228.113 1.278 0 40 BDAB Cc1ncsc1C(=O)N1CCOC[C@H]1C 44939504 GQVLPFFMRDKPBM-SSDOTTSWSA-N 226.301 1.312 0 40 BDAB COc1ccc(OC)c2c(N)c(C(=O)O)cnc12 40175618 UPMCTBJKUQVFMK-UHFFFAOYSA-N 248.238 1.532 0 40 BDAB biogenic Cc1ncc(CO)c(CN2CCCC2)c1O 134756173 MICXYWVPEZVXCP-UHFFFAOYSA-N 222.288 1.184 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2ccc(F)cc2)O1 85394729 XIOSWKZVTLVMIU-WPRPVWTQSA-N 224.187 1.515 0 40 BDAB CC(C)c1cc(C(=O)O)n2nccc2n1 84728685 GGMVVMFSAZJXCM-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB CCO[C@H](CC)C(=O)Nc1ccncc1O 195557082 ZIHYFFBOLVQYGT-SNVBAGLBSA-N 224.260 1.541 0 40 BDAB CCOc1ccc(-c2nc(CO)n[nH]2)cc1OC 85384040 IDBCEFMDFDNJDH-UHFFFAOYSA-N 249.270 1.371 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]2C1 84225101 XMNLSMUWYYKSRJ-WDEREUQCSA-N 240.347 1.853 0 40 BDAB COc1ccccc1-c1noc(C=O)n1 82583233 XDPJROVEYHSRDI-UHFFFAOYSA-N 204.185 1.558 0 40 BDAB CCOC[C@H]1CCCN([C@@H](CC)C(=O)O)C1 191419462 VJMWFBQOSBYUTM-QWRGUYRKSA-N 229.320 1.598 0 40 BDAB C[C@@H](c1cnccn1)N(C)[C@H]1CCCNC1 95068178 LLZIMHNFJBPJTN-QWRGUYRKSA-N 220.320 1.221 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1CO)C1=CCCCO1 95443390 WSFRZZUVUBEEBT-GHMZBOCLSA-N 239.315 1.348 0 40 BDAB CSc1nnc(CO)n1Cc1cccs1 96530467 FGVIAVPDHCMEOA-UHFFFAOYSA-N 241.341 1.602 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](CN)[C@H]2C1 91304610 GBPFKXPJCJSCBK-GMTAPVOTSA-N 240.347 1.838 0 40 BDAB COc1ccc([C@H](N)c2nc(C)n(C)n2)cc1 95533781 ITDNAZVVBBOUGZ-NSHDSACASA-N 232.287 1.180 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(OC)c1 242548485 LNISMTZZVFQDHO-QWHCGFSZSA-N 249.310 1.513 0 40 BDAB CCCn1cc(CNc2nn(C)cc2C)cn1 256054485 WMNSAHHPMHXSBJ-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB Cc1nc[nH]c1CN1CCOC[C@@H]1c1ccn[nH]1 257216478 CUQUSYPIENVKDD-GFCCVEGCSA-N 247.302 1.015 0 40 BDAB CCn1ncc2c1C[C@@H](C(=N)N)CCC2 575422208 ALFFWJZUTZGAMW-QMMMGPOBSA-N 206.293 1.334 0 40 BDAB Cc1nc(C(=O)N2C[C@H]3C[C@H]2CS3)cs1 575606552 KOZPQQYBSOTBKZ-JGVFFNPUSA-N 240.353 1.781 0 40 BDAB Cc1ccc(CNC(=O)COCC2CC2)cn1 65609925 SWSALXHRDRSPTL-UHFFFAOYSA-N 234.299 1.433 0 40 BDAB O=C(NCCCCN1CCCC1)c1ccncc1 44456395 PASMYGPGWHOHPI-UHFFFAOYSA-N 247.342 1.687 0 40 BDAB NCCOCC(F)(F)[C@H](F)C(F)(F)F 1083811784 OWGNDHODXRFFOM-BYPYZUCNSA-N 225.132 1.497 0 40 BDAB Cc1ccc(-n2cc(C=O)nn2)cc1C 85272251 RPHDSWHKXNTBEX-UHFFFAOYSA-N 201.229 1.697 0 40 BDAB Cc1ncsc1CNC[C@@H](O)c1ccco1 80190109 IEORUFHUBRZDBA-SECBINFHSA-N 238.312 1.868 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@H]1CN 101033551 GLFBPDDMMVIVQJ-WCQYABFASA-N 204.317 1.713 0 40 BDAB in-vitro COc1cc(N2CCC(F)(F)C2)ncn1 349410854 JLGRUHFQBXNNCF-UHFFFAOYSA-N 215.203 1.331 0 40 BDAB CC(=O)OC[C@H](CO)Cc1ccccc1 34128956 CBYFARAUSMBSDY-LBPRGKRZSA-N 208.257 1.401 0 40 BDAB in-vitro O=C(c1cccs1)N1CC(Cn2ccnn2)C1 1775966169 WWUDLKJZJXHNIB-UHFFFAOYSA-N 248.311 1.112 0 40 BDAB Cc1nc(C)c(CN2CCC[C@@H](O)C2)s1 265974711 CWEHVMWGWZGPMU-SNVBAGLBSA-N 226.345 1.717 0 40 BDAB CC(C)(C)CC(=O)N1CC[C@H]2CNC[C@H]21 36236651 ASNLBQCBENOERA-VHSXEESVSA-N 210.321 1.243 0 40 BDAB C/C(=C\c1ccccc1)[C@@H](O)S(=O)(=O)O 5813396 RSTMURNVKXYZJE-JARNTUPDSA-N 228.269 1.296 0 40 BDAB COC(=O)C(OC)(OC)c1ccccc1 14619974 JCQVECRGTHZZAO-UHFFFAOYSA-N 210.229 1.305 0 40 BDAB CN(Cc1ccccc1)C(=O)[C@H]1CCCCN1 19413567 AENGNNDYRORZDA-CYBMUJFWSA-N 232.327 1.787 0 40 BDAB c1cnc([C@H]2CCCN(Cc3cnc[nH]3)C2)cn1 205678819 VPZQEDYAPSVADA-NSHDSACASA-N 243.314 1.579 0 40 BDAB O=C(O)/C=C/S(=O)(=O)Cc1ccccc1 1737371 HMSHAXGBKLEBMO-VOTSOKGWSA-N 226.253 1.200 0 40 BDAB C[C@H](NCC(=O)Nc1ccccc1)[C@H]1CCCO1 35735853 WANKLARNWVNQJV-WCQYABFASA-N 248.326 1.782 0 40 BDAB NCc1ccc(C(=O)NC2CCC2)cc1 52206627 DAVRXPPYSMCFEP-UHFFFAOYSA-N 204.273 1.428 0 40 BDAB Cc1ccc(S(N)(=O)=O)c2cccnc12 32714645 LYNIXGIKCQIITB-UHFFFAOYSA-N 222.269 1.191 0 40 BDAB C[C@H](O)C(=O)Nc1ccc(N2CCCCC2)cc1 15520235 YIIUEDIKXODFFF-NSHDSACASA-N 248.326 1.996 0 40 BDAB COC(=O)CNC(=O)c1ccc2ccccc2c1 15789754 ARSCFFGZIRUWAN-UHFFFAOYSA-N 243.262 1.743 0 40 BDAB COC(=O)c1ccnn1CC(F)(F)F 72209546 LGEHNOPIXSYEFX-UHFFFAOYSA-N 208.139 1.232 0 40 BDAB NCC1(C(=O)NC2CC3(CCC3)C2)CCCC1 662905835 GKPDVQGCRMJJNP-UHFFFAOYSA-N 236.359 1.954 0 40 BDAB CC[C@@H](C)NC(=O)CCNC(=O)c1ccccc1 10463328 KVNYXNMAPVDSDL-LLVKDONJSA-N 248.326 1.721 0 40 BDAB CC(C)CCC(=O)N1CCC(C(=O)O)CC1 20249963 RAQVPNKRDWGDJR-UHFFFAOYSA-N 227.304 1.746 0 40 BDAB COCc1cccc(NC(=O)N[C@@H](C)CO)c1 40527041 JRHIWZRXKARTTE-VIFPVBQESA-N 238.287 1.335 0 40 BDAB O=C(OC[C@@H]1CCCO1)c1cccnc1 765 RQAITHJHUFFEIV-JTQLQIEISA-N 207.229 1.417 0 40 BDAB in-man CN(C)CC[C@H](C(=O)O)c1ccccc1 1593496 QXPZGAJQZGMTCZ-NSHDSACASA-N 207.273 1.807 0 40 BDAB Cc1cc(C)c2c(=S)nc(N)nc-2[nH]1 1685093 WZSCAEHOYQPAOE-UHFFFAOYSA-N 206.274 1.838 0 40 BDAB CC(C)COC(=O)C(=O)OCC(C)C 1694438 GJRRTUSXQPXVES-UHFFFAOYSA-N 202.250 1.385 0 40 BDAB CCCC[C@@H](S[C@@H](C)C(N)=O)C(=O)O 1751549 GOAVOPOGTUUQRF-NKWVEPMBSA-N 219.306 1.237 0 40 BDAB COc1ccc(NC(=O)[C@H](C)C(C)=O)cc1 2034918 NWLZXAPXUZUQEC-MRVPVSSYSA-N 221.256 1.859 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)CCO)c1 2511130 RHADLCMQZGQPAV-UHFFFAOYSA-N 214.286 1.069 0 40 BDAB O=C(O)C1(n2cc(Cl)cn2)CCSCC1 41917453 OPWUXQVXIICKMH-UHFFFAOYSA-N 246.719 1.843 0 40 BDAB OC1[C@H]2CC=CC[C@H]2C(O)[C@H]2CC=CC[C@@H]12 6691787 FXTUOZRVNGJWKI-CPWXTWDFSA-N 220.312 1.887 0 40 BDAB N=C(N)SCCOc1ccc(F)cc1 7715592 KWVRTPZFGPZDRV-UHFFFAOYSA-N 214.265 1.831 0 40 BDAB C=Cn1nnc(NC(=O)CCCCC)n1 10119590 YNKBDUFLPQKXAA-UHFFFAOYSA-N 209.253 1.292 0 40 BDAB COc1cccc(-c2cc(N)n(CCO)n2)c1 12480585 XXAJQYWJGFBXQU-UHFFFAOYSA-N 233.271 1.133 0 40 BDAB NC(=O)CNc1cccc(C(F)(F)F)c1 9338675 CAGMMUQQCPFKJK-UHFFFAOYSA-N 218.178 1.603 0 40 BDAB CC(C)(C)NC(=O)C(=O)NC1CCCCCC1 8737425 ZZEMIZAJDRTZSU-UHFFFAOYSA-N 240.347 1.740 0 40 BDAB COc1cccc(CC(=O)Nc2nc(C)no2)c1 42703375 XASDJCCJOFYBKZ-UHFFFAOYSA-N 247.254 1.568 0 40 BDAB COc1cc(C(=S)N(C)C)cc(OC)c1O 9188228 WNQFMTYINJQMMA-UHFFFAOYSA-N 241.312 1.647 0 40 BDAB O=C(O)CNC(=O)c1cccc(OC(F)F)c1 3289283 IWXJYMXLBWQGNF-UHFFFAOYSA-N 245.181 1.102 0 40 BDAB NCC(=O)Nc1cc(Cl)ccc1Cl 3298511 DLQHLPLQKQNDCA-UHFFFAOYSA-N 219.071 1.891 0 40 BDAB CC(C)C(=O)Nc1cnn(CCN(C)C)c1 58365188 DNETZZSSANWXNI-UHFFFAOYSA-N 224.308 1.039 0 40 BDAB Cc1ccc([C@H](C)NC(=O)NCc2cc[nH]n2)o1 48299149 WHNAVWREQHXWPK-VIFPVBQESA-N 248.286 1.872 0 40 BDAB Cc1ccsc1C(=O)NCc1cnn(C)c1 27929191 LHNXVZGZEMHRLC-UHFFFAOYSA-N 235.312 1.720 0 40 BDAB COc1cccc(N2CCNCC2)c1F 84476695 FACXPIAFKDEUQE-UHFFFAOYSA-N 210.252 1.244 0 40 BDAB in-vitro Cc1nnc(CN(C)CCc2ccncc2)o1 62639358 UPILVUHHMLIDJV-UHFFFAOYSA-N 232.287 1.448 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1ccccc1F 19386078 QZNLQMRCXJASDU-SECBINFHSA-N 222.263 1.308 0 40 BDAB CC(C)(C)OC(=O)CNCCC(F)(F)F 63099892 DSAHIUMVMFXVPD-UHFFFAOYSA-N 227.226 1.870 0 40 BDAB COc1ccc(C(=O)n2cccn2)c(OC)c1 5526757 NFNZZTXJEDGJTR-UHFFFAOYSA-N 232.239 1.589 0 40 BDAB CCn1nc(N)cc1COCCC(F)(F)F 408715627 CCJCJSPYSTUNLO-UHFFFAOYSA-N 237.225 1.954 0 40 BDAB O=C(Cc1c[nH]c2ccccc12)N1CCOCC1 16642754 KIGCTKOESITMKH-UHFFFAOYSA-N 244.294 1.569 0 40 BDAB COc1cncc(N2CC[C@]3(CCOC3)C2)n1 96462092 JGGGUVWUGYXLMR-LBPRGKRZSA-N 235.287 1.102 0 40 BDAB O=C1C[C@@H](C(=O)O)c2cc(F)c(F)cc2N1 62712410 HWAOWUGRDVUJJC-RXMQYKEDSA-N 227.166 1.475 0 40 BDAB C[C@H]1CCN(c2cnc(C(=O)O)cn2)C1 70582467 IPICYFUQZKSXHH-ZETCQYMHSA-N 207.233 1.021 0 40 BDAB CCC1(NC(=O)[C@]2(F)CCNC2)CCC1 97019836 UMLNSMMJBJNDRO-NSHDSACASA-N 214.284 1.137 0 40 BDAB CCC(CC)(CCO)CNC(=O)C1CC1 84727210 GDJHYLTUVSBPJH-UHFFFAOYSA-N 213.321 1.701 0 40 BDAB CCCC(=O)NCC(C)(C)C(=O)OC 84739871 LMNHOYHEGHJXCR-UHFFFAOYSA-N 201.266 1.102 0 40 BDAB COC(=O)c1ccc(Cn2cncn2)cc1F 89127147 IQSVEPPULVASQQ-UHFFFAOYSA-N 235.218 1.252 0 40 BDAB CCOCCCNC(=O)c1coc(C)n1 22538365 BSGQYJDWZFTFJS-UHFFFAOYSA-N 212.249 1.139 0 40 BDAB CCCn1nccc1CNCc1ccnn1C 20349932 KMHZWDUHUVITND-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB CCc1ccc(OCC(N)=O)c(Cl)c1 216908248 KXMUJSVOSRQBRQ-UHFFFAOYSA-N 213.664 1.767 0 40 BDAB c1cc(O[C@@H]2CCNC2)ncc1C1CC1 536952016 ATJXACAUPYOEBV-LLVKDONJSA-N 204.273 1.700 0 40 BDAB COc1cc(C(=O)O)n(-c2ccccc2)n1 212320191 QLJVBMFODQQPEL-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB CN(Cc1ccccc1)C[C@@H]1CCN(CCN)C1 79414477 REOHBHQDJUTFKI-HNNXBMFYSA-N 247.386 1.399 0 40 BDAB Cc1nc([C@H]2CCCN2c2ccncn2)no1 72357373 XFHQQOQZNCFJDY-SECBINFHSA-N 231.259 1.510 0 40 BDAB O=C1CCN[C@@H](c2ccc(Cl)cc2)N1 211332690 GIJQJKQIAQZTQF-SNVBAGLBSA-N 210.664 1.448 0 40 BDAB Cn1nc(C(F)(F)F)c2cnccc21 34480906 GNIUIUYPKHPFMC-UHFFFAOYSA-N 201.151 1.987 0 40 BDAB O=C(O)[C@@H]1CN(c2cccc(Cl)c2)CCO1 72343745 XQWDZFJPSHLHAK-JTQLQIEISA-N 241.674 1.630 0 40 BDAB COC(=O)[C@H]1C[C@H](C)Nc2c1cnn2C(C)C 225812983 DFKHNFQOKJMYOH-IUCAKERBSA-N 237.303 1.925 0 40 BDAB CC(C)c1ccc(N2C(=O)[C@H](N)[C@@H]2C)cc1 225776059 ZFJRRHWMTSTSBR-JOYOIKCWSA-N 218.300 1.872 0 40 BDAB COc1ccc(-n2cc(C(=O)O)nn2)c(C)c1 85398206 MQPSDGDJXSIKCJ-UHFFFAOYSA-N 233.227 1.283 0 40 BDAB NN[C@@H]1CCc2cc(Br)ccc21 89065330 CRIPADRPDVLCRQ-SECBINFHSA-N 227.105 1.900 0 40 BDAB COCCOC(=O)C[C@@H](CN)CC(C)C 83862723 GIOZBZPPGILMJQ-JTQLQIEISA-N 217.309 1.187 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)O1 85394716 MTCZCJAKJZORIS-WCBMZHEXSA-N 224.187 1.515 0 40 BDAB C=CS(=O)(=O)c1cn(CC)nc1C 96524236 XJAGYHXEQIXQFW-UHFFFAOYSA-N 200.263 1.129 0 40 BDAB COc1ccc(-c2nc(CO)co2)cc1 95642083 FMUXMVIMMZYINZ-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB Cc1cc(N2CC[C@@H](N)C2)nc(C2CC2)n1 96516988 ULOSNYQBRUZRMV-SNVBAGLBSA-N 218.304 1.200 0 40 BDAB CCOC(=O)[C@@H]1CS[C@H]([C@H]2CC=CCC2)N1 98072885 JSJMOWNYJADTCQ-GARJFASQSA-N 241.356 1.937 0 40 BDAB O=C1CCC[C@@]2(CCCN(c3ncccn3)C2)N1 96076998 PPLMZTIDISSPSH-ZDUSSCGKSA-N 246.314 1.116 0 40 BDAB CC(C)N(CC(=O)O)[C@H]1CCCC[C@H]1N(C)C 248095020 ZANVSWOMLJAJEM-NEPJUHHUSA-N 242.363 1.654 0 40 BDAB CC[C@@H](C)N(CC(=O)OC)Cc1cncn1C 252485033 GMTNSNGPCBOMQA-SNVBAGLBSA-N 239.319 1.194 0 40 BDAB CC(C)(C)OC(=O)N1CCC12CC(CO)C2 261509055 ZLBQIHWNUIWRJM-UHFFFAOYSA-N 227.304 1.768 0 40 BDAB CCn1cnc2c(N3CCCCC3)ncnc21 299548398 BLLOIRAMMMMLDD-UHFFFAOYSA-N 231.303 1.837 0 40 BDAB CC(C)Cn1cc(-c2n[nH]cc2CO)cn1 575410883 PAGMABVTYLMFEI-UHFFFAOYSA-N 220.276 1.422 0 40 BDAB O=C1NCNc2cc(C(F)(F)F)ccc21 584907200 DSMUOKFRHCTOOA-UHFFFAOYSA-N 216.162 1.818 0 40 BDAB CC[C@@H](Oc1ccccc1)C(=O)N(C)C 617922 IAZYSBNLURGMNO-LLVKDONJSA-N 207.273 1.932 0 40 BDAB O=C1CC(CC2CC2)=NN1[C@@H]1CCCOC1 899353996 BFJUADMLEYDLFH-LLVKDONJSA-N 222.288 1.554 0 40 BDAB CCCCCC(=O)N[C@H](C(=O)OC)C1CC1 72305456 UYWIKJOYMWEMSO-NSHDSACASA-N 227.304 1.635 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)C2(CC2)C1 82359732 MOMZQKDPZCSNQR-VIFPVBQESA-N 226.320 1.735 0 40 BDAB in-vitro COC(=O)[C@@H]1CC(=O)N(Cc2ccc(C)o2)C1 675047328 LPQIHKBFMNJKJF-SECBINFHSA-N 237.255 1.110 0 40 BDAB CC(C)C[C@H](CO)NC1CCOCC1 40775466 UQCHGXAOTLPNOI-LLVKDONJSA-N 201.310 1.162 0 40 BDAB COc1cc2ncccc2cc1C(=O)O 198897456 HXPFBMWQSWIJKH-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CS(=O)(=O)CCN1C[C@H]2CCC[C@@H](C2)C1 102886303 QDXYIESXVXMSDX-QWRGUYRKSA-N 231.361 1.153 0 40 BDAB O=c1cc(NCC(F)(F)F)nc2ccccn12 1888860409 ZUKHIQBVOABIHK-UHFFFAOYSA-N 243.188 1.669 0 40 BDAB COC(=O)c1cccc2[nH]nc(C=O)c12 14984561 CDBSKNBUJHKNGF-UHFFFAOYSA-N 204.185 1.162 0 40 BDAB in-vitro CC[C@@H](O)/C=C1\OC(=O)C2=C1CCC=C2 31168110 XKAWDGBGOZLBRY-XNYAHFKXSA-N 206.241 1.845 0 40 BDAB biogenic,in-vitro Cc1nnc2n1CCN(c1ccccc1)C2=O 1775965835 LMFJGQDHDCQNRX-UHFFFAOYSA-N 228.255 1.247 0 40 BDAB CN(C)C1=N[C@H](c2ccccc2)CN1C 5510220 KDYMYZBEECQBIS-NSHDSACASA-N 203.289 1.591 0 40 BDAB CC(=O)N/C=C1/C(=O)Nc2ccccc21 5734824 QNNKXUWFBZVNRD-RMKNXTFCSA-N 202.213 1.116 0 40 BDAB CCN(CC)S(=O)(=O)c1cccs1 13939793 JOYQKVKJPNYDOA-UHFFFAOYSA-N 219.331 1.779 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@H]2CCCN(C)C2)C1 169951771 FIUSVJRWHMQPEW-NEPJUHHUSA-N 224.348 1.587 0 40 BDAB CC[C@H](C)NC(=O)/C=C/C(=O)N[C@H](C)CC 5368408 GHAWCKLCPDZIKY-JKEVLIGASA-N 226.320 1.372 0 40 BDAB COC(=O)[C@H]1C[C@@H]1C(=O)c1ccccc1 209933722 YMOOOSOZVWJGNV-UWVGGRQHSA-N 204.225 1.678 0 40 BDAB CCO/C=C1/C(=O)N(C)C(=O)c2ccccc21 5472184 SLLKHPSKCOAKFO-DHZHZOJOSA-N 231.251 1.676 0 40 BDAB O=C1NC(=O)C(=Cc2ccc(O)cc2)S1 1857793052 ARHIHDVVUHVQCP-UHFFFAOYSA-N 221.237 1.716 0 40 BDAB CSC[C@H](CCO)NC[C@H]1C[C@H]2C=C[C@H]1C2 101543763 FMKCBMDGFUEGMX-RVMXOQNASA-N 241.400 1.902 0 40 BDAB Cc1cccc(OCCN2CCC[C@@H]2C(N)=O)c1 32751345 SHUTUWYJUGFSTB-CYBMUJFWSA-N 248.326 1.324 0 40 BDAB CN(C)C(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 32904189 FNNFIXYDXLWFKR-ULKQDVFKSA-N 209.289 1.470 0 40 BDAB CCOC(=O)[C@H](Oc1ccc(C)cc1)C(C)=O 100219085 NERWVRLQEALOCH-GFCCVEGCSA-N 236.267 1.895 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2N 20285995 HGLKMYOTFGKEDG-CIUDSAMLSA-N 212.293 1.343 0 40 BDAB in-vitro CC(=O)c1ccc(NC(=O)N[C@H](C)CO)cc1 31660694 NYFJHMDWXDRFOW-MRVPVSSYSA-N 236.271 1.392 0 40 BDAB CC(C)NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102263593 DNUNLKDCYJHEFL-QEYWKRMJSA-N 223.272 1.034 0 40 BDAB CCc1nc(CN2CCOC[C@@H]2C)cs1 46775645 ITQQXHCWIWLDHS-VIFPVBQESA-N 226.345 1.926 0 40 BDAB COc1nc(NC(C)=O)nc(C)c1Cl 267523 WXQJCHIKDKCZQE-UHFFFAOYSA-N 215.640 1.405 0 40 BDAB CCOC1=C([N+](=O)[O-])[C@H](c2ccccc2)NC1=O 1556030 DZDITQRFRVZWMF-VIFPVBQESA-N 248.238 1.382 0 40 BDAB C[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccccc1 1584744 BJTISXFLIHVHBI-DGCLKSJQSA-N 233.311 1.979 0 40 BDAB O=C1C=C2C=CC=CN2C(=O)C=C2C=CC=CN12 4975004 QYIWQYXMCYXLMG-UHFFFAOYSA-N 238.246 1.592 0 40 BDAB CC1(C)[C@H](c2nnc(N)[nH]2)CC[C@@]1(C)C(=O)O 6829028 RCMKAZZVPLQASV-KGFZYKRKSA-N 238.291 1.381 0 40 BDAB CC(C)N(CCOc1ccccc1)CC(N)=O 7443052 MGOCBHIAEJUQPD-UHFFFAOYSA-N 236.315 1.261 0 40 BDAB C[C@@H](CNC(=O)c1cc(Cl)c[nH]1)C(=O)O 54309726 YLFDANWYVKYJBG-YFKPBYRVSA-N 230.651 1.119 0 40 BDAB CC(C)c1noc(CN2CCO[C@@H](C)C2)n1 42570082 CJPCKNOJUNOWGB-VIFPVBQESA-N 225.292 1.414 0 40 BDAB CCCNc1ncc(/C=C/C(=O)O)cn1 8730908 UQJCOMLMJNJGLY-ONEGZZNKSA-N 207.233 1.396 0 40 BDAB CN(C)CCCOc1ccccc1C(=O)O 8731593 GQZWCCYOLBCWBF-UHFFFAOYSA-N 223.272 1.715 0 40 BDAB C1CNC[C@@H](CCN2CCSCC2)C1 51919386 CLVAGTFKDIPMEP-LLVKDONJSA-N 214.378 1.425 0 40 BDAB Cc1ccc([C@@H]2[C@@H](C(=O)O)CCC(=O)N2C)cc1 57352841 ULPNPOLCLVBSJO-WCQYABFASA-N 247.294 1.989 0 40 BDAB COc1ccc(C(=O)NCc2ccncc2)cn1 12542088 GGHWUXWSIJYUIL-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB Cn1cc([C@@H]2CN(c3ccccn3)CCO2)cn1 84318106 WXWWDTWTQHJVGF-LBPRGKRZSA-N 244.298 1.393 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1CCCO1 1466509 VTHMIAIICZYKHG-OUAUKWLOSA-N 211.305 1.955 0 40 BDAB C[C@H]1CCCN(Cc2nnnn2C2CC2)C1 44069945 BAXYNUBFKQLSJN-VIFPVBQESA-N 221.308 1.240 0 40 BDAB Cn1cnnc1NC(=O)c1cc2c(s1)CCC2 97379330 MPMHXKJZHVROHO-UHFFFAOYSA-N 248.311 1.618 0 40 BDAB CN(C)CCSc1ncn(-c2ccccc2)n1 58044950 RDYFFZKOPNOUKU-UHFFFAOYSA-N 248.355 1.921 0 40 BDAB Cc1ccc(O)c(C(=O)CCC(=O)O)c1 2163730 NUMGKJNSGGELIA-UHFFFAOYSA-N 208.213 1.748 0 40 BDAB COC(=O)CCC(=O)N1C[C@@H](C)C[C@H](C)C1 44907059 WZAKHUQGHWNLQD-UWVGGRQHSA-N 227.304 1.444 0 40 BDAB N[C@@H]1CCN(CCOc2ccc(F)cc2)C1 50242961 KSKCHOMALLABJE-LLVKDONJSA-N 224.279 1.238 0 40 BDAB CC(C)Cc1nnc2c(C(=O)O)cccn12 36241199 PZHCFDOFCRKALA-UHFFFAOYSA-N 219.244 1.626 0 40 BDAB COc1ccc(CC(=O)N2CCN[C@@H](C)C2)cc1 62623164 WLYWWDJDCIJLST-NSHDSACASA-N 248.326 1.058 0 40 BDAB C[C@H](C(N)=O)N(C)CCc1ccccc1 48577532 BQWAPJMKJXPEOZ-SNVBAGLBSA-N 206.289 1.035 0 40 BDAB O[C@@H](CNCc1ccccc1)C(F)(F)F 12960020 NKTRJOFXPSASPC-VIFPVBQESA-N 219.206 1.699 0 40 BDAB in-vitro O=C(NC1(C(=O)O)CC1)c1ccc(Cl)s1 96424768 WOOQOSZKOUUINM-UHFFFAOYSA-N 245.687 1.749 0 40 BDAB CCn1c(=S)sc2c(=O)n(C)cnc21 4576661 DXNXBAYYHWPHEJ-UHFFFAOYSA-N 227.314 1.546 0 40 BDAB Cc1ccc2c3ncnc(NN)c3n(C)c2c1 408712499 WRMONVDJZOCURN-UHFFFAOYSA-N 227.271 1.716 0 40 BDAB CCCCN(C)C(=O)Nc1cc(OC)ncn1 96008675 INBJEZKXILGGGP-UHFFFAOYSA-N 238.291 1.749 0 40 BDAB CCOC(=O)c1c(Cl)cnn1CCF 408717015 UVXVVHVSQWDTBX-UHFFFAOYSA-N 220.631 1.683 0 40 BDAB Cc1cc(C)n(CC(=O)NCc2cccnc2)n1 27982462 FETOOVNIRIEABF-UHFFFAOYSA-N 244.298 1.211 0 40 BDAB c1cncc(CNC[C@H]2CN(C3CC3)CCO2)c1 69590043 AESLNEAQYQLLJH-AWEZNQCLSA-N 247.342 1.034 0 40 BDAB CCOc1ccc(F)c(C[C@@H](N)C(=O)O)c1F 71867324 JWUOGFHCCLUCBY-MRVPVSSYSA-N 245.225 1.318 0 40 BDAB O=C(Nc1ccccc1O)[C@H]1CCCO1 9694345 GKZKXPZTTJEWDK-SNVBAGLBSA-N 207.229 1.510 0 40 BDAB CCCCCN1CC(=O)N[C@@H]1c1ccnn1C 97052997 HFGBKQWETRGXKT-LBPRGKRZSA-N 236.319 1.041 0 40 BDAB CN1C[C@H](NC[C@H]2CC=CCC2)CC1=O 98020653 JJYRASANHGWQGQ-WDEREUQCSA-N 208.305 1.163 0 40 BDAB C/C=C/CCNC(=O)NC[C@@H]1CCCN1CC 74265714 LHOHNIWHPJIGKD-PYEVWLCESA-N 239.363 1.736 0 40 BDAB Cc1ccc(N2CCCC2=O)c(C(=O)N(C)C)c1 74256334 HBOFYSWXFQYKKX-UHFFFAOYSA-N 246.310 1.824 0 40 BDAB O=C(C[C@H]1CCCO1)NC[C@@H]1CCCS1 89598123 GELDRUXIRGMGMJ-ZJUUUORDSA-N 229.345 1.567 0 40 BDAB CC(=O)NC(=S)Nc1ccc(F)cc1F 21596515 PAAJONQOITZNMF-UHFFFAOYSA-N 230.239 1.798 0 40 BDAB CCOC(=O)[C@@]1(C)C(=O)Nc2ccccc21 20031733 RSBNDTLBSKKMBI-GFCCVEGCSA-N 219.240 1.460 0 40 BDAB CCc1nc(CNC(=O)c2ccccc2C)no1 33575036 QZCOCWKELHQMSL-UHFFFAOYSA-N 245.282 1.870 0 40 BDAB Cc1ccc(CNC2CCNCC2)cc1 38040599 LYEDXGNBAGQCRO-UHFFFAOYSA-N 204.317 1.837 0 40 BDAB O=C(O)C[C@@H]1CNN=C1c1ccc(Cl)cc1 34342688 ZLDOHQXPBYOTJC-MRVPVSSYSA-N 238.674 1.738 0 40 BDAB CC(C)Oc1ccc([C@H]2CCC(=O)NC2=O)cc1 3185145 HNXUFSCYMGRISB-GFCCVEGCSA-N 247.294 1.994 0 40 BDAB CCN[C@H]1CN(c2ccc(OC)cc2)C1=O 217461517 BNOJAFRZNXZSIQ-NSHDSACASA-N 220.272 1.020 0 40 BDAB Cc1cc(NC(=O)c2cnccn2)sn1 38680747 JPECWZPGEOTSHJ-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CN1N[C@@](C)(c2ccccc2)NC1=S 33824387 TYCXOQBWCRCJMW-JTQLQIEISA-N 207.302 1.184 0 40 BDAB CSc1ccc(CNn2cnnc2)cc1 7601180 VVPKKAOYYCDEEC-UHFFFAOYSA-N 220.301 1.744 0 40 BDAB Fc1ccccc1OC[C@@H]1CNCCO1 70649717 JMYJHEGHEKRAIB-VIFPVBQESA-N 211.236 1.193 0 40 BDAB CC(=O)c1sc2nc(C)cc(=O)n2c1C 39931816 LJOFIGTXCUEXQH-UHFFFAOYSA-N 222.269 1.575 0 40 BDAB CC(C)(C)OC(=O)N1c2cnccc2C[C@H]1O 34564585 HSXLTLXVJGPLHG-SNVBAGLBSA-N 236.271 1.698 0 40 BDAB CCOC(=O)C(F)(F)[S@](=O)c1ccco1 217574335 GNKFOMBNWCDPIQ-OAHLLOKOSA-N 238.211 1.543 0 40 BDAB O=C(O)[C@H](c1ccccc1)C1(O)CCC1 31623556 AAEQHELGUQCYGL-JTQLQIEISA-N 206.241 1.770 0 40 BDAB NS(=O)(=O)c1cccc(OCC2CC2)c1 218742473 CVFBRXMTSOEWGX-UHFFFAOYSA-N 227.285 1.123 0 40 BDAB COC(=O)c1cccc2ccc(=O)[nH]c12 39433303 FFTFQLQXOYNQIM-UHFFFAOYSA-N 203.197 1.315 0 40 BDAB CCS(=O)(=O)Cc1c(N)cccc1F 70961891 GHZOVVVOWLCDST-UHFFFAOYSA-N 217.265 1.343 0 40 BDAB CCCn1cc(NCc2ccn(C)n2)cn1 126935758 NGLGVVRGWCJAGD-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB Cc1cn(Cc2ccccc2F)nc1N 35655706 ZWKQDKXASNDJCR-UHFFFAOYSA-N 205.236 1.961 0 40 BDAB CCCOC(=O)[C@@H](C)Oc1cccc(N)c1 31896951 RDQQZUXLSKMQIY-SECBINFHSA-N 223.272 1.989 0 40 BDAB C[C@@H]1CC[C@@H](CN)CN1C(=O)OC(C)(C)C 84237630 XNAMFDCOLGVSON-ZJUUUORDSA-N 228.336 1.981 0 40 BDAB Cc1cc(F)ccc1-n1ncc(C(N)=O)c1N 85397836 JBUCBDLGTACKEH-UHFFFAOYSA-N 234.234 1.001 0 40 BDAB CN1CCC[C@@H](C(=O)N(C)c2ccccc2)C1 82321501 RVTZWEPAMQVSSL-GFCCVEGCSA-N 232.327 1.991 0 40 BDAB Cc1nc2c(Nc3ccn(C)n3)ncnc2[nH]1 46087781 SSGXBVSCJFVKRQ-UHFFFAOYSA-N 229.247 1.138 0 40 BDAB Cc1nc(C)c(C(=O)N2[C@H](C)COC[C@H]2C)o1 98016159 PZDHSRXLQWCHQD-HTQZYQBOSA-N 238.287 1.541 0 40 BDAB Cc1nc(N2CCCC2)nc2c1CCNCC2 96254646 YSYPALFGJCXJCF-UHFFFAOYSA-N 232.331 1.073 0 40 BDAB NC(=O)c1ccnc(N2C[C@H]3CC[C@@H]2C3)c1 96402764 SJNQMKPGCSFLCQ-WCBMZHEXSA-N 217.272 1.169 0 40 BDAB COCc1nc([C@@H](N)c2ccc(C)cc2)n[nH]1 95534128 VKTVFZMKHXZNHY-NSHDSACASA-N 232.287 1.308 0 40 BDAB O[C@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1 96061654 VUAWWDKRKCRBQS-KBPBESRZSA-N 232.327 1.469 0 40 BDAB CCCn1nc(C)cc1CNCc1ccnn1C 256053786 SVZJQOQLSZLOIT-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CCOC(=O)c1cc(C(=O)O)n(C(C)C)n1 257965747 VAKKLCJEAGYSRS-UHFFFAOYSA-N 226.232 1.339 0 40 BDAB CC[C@@H](C)N1CC(=O)N(c2ccns2)C1=O 900266983 NMUCEXNIIPNUJA-SSDOTTSWSA-N 239.300 1.710 0 40 BDAB Nc1cnc2[nH]cc(Br)c2c1 44712793 GPHYNRYMNQHOLV-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB in-vitro COc1ccc(C)cc1C[C@H](C(=O)O)N(C)C 84535328 LLDXVGIQVHFOLP-LLVKDONJSA-N 237.299 1.561 0 40 BDAB CN(Cc1cnccn1)c1ccccn1 91484173 GUTWZIKRKWAJRO-UHFFFAOYSA-N 200.245 1.508 0 40 BDAB Cc1noc(CN[C@H](C)c2cccc(O)c2)n1 38034400 FYMRGKSBAXXCNV-MRVPVSSYSA-N 233.271 1.934 0 40 BDAB Nc1cccc(-c2nc(C3CC3)n[nH]2)c1 41058758 ODDGTCDQXORBSD-UHFFFAOYSA-N 200.245 1.931 0 40 BDAB in-vitro CCCCNC(=O)N[C@@H](C)c1cn[nH]c1 89954752 NVDOHKFDYUHDRB-QMMMGPOBSA-N 210.281 1.570 0 40 BDAB C[C@@H](O)[C@H]1CCCN(Cc2ccccn2)C1 91689073 FPRLPQVVPDEPBQ-NEPJUHHUSA-N 220.316 1.674 0 40 BDAB Cc1occc1C(=O)N1CCCC[C@@H]1[C@H](C)O 97046417 YTKWOMLEHKQUNW-JOYOIKCWSA-N 237.299 1.964 0 40 BDAB O=C(Cc1cccnc1)N1[C@H]2C=CC[C@H]1CC2 206917674 CUZGVRCOTWCQTG-STQMWFEESA-N 228.295 1.944 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1ccccc1F 7645475 PKZFWWOWHQUQTQ-MRVPVSSYSA-N 238.262 1.080 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC2)C[C@@H]1CO 114873394 MSSVPAHZRUMIBA-SECBINFHSA-N 227.304 1.768 0 40 BDAB O=C(O)C1(OCc2ccccc2)COC1 258200214 WUTIFSCHTNYVFE-UHFFFAOYSA-N 208.213 1.057 0 40 BDAB CC(C)(C)OC(=O)N[C]1CCC[C@@H]1O 1560410184 FWYVMMNGBHOJFH-QMMMGPOBSA-N 200.258 1.588 0 40 BDAB CCCCOC(=O)O[C@H]1CCS(=O)(=O)C1 5003153 BXCNIBJRTSPLJL-QMMMGPOBSA-N 236.289 1.127 0 40 BDAB CCOC(=O)C(=CN1CCCC1)C(=O)OCC 5022251 NSEAIZBXBUHBIT-UHFFFAOYSA-N 241.287 1.092 0 40 BDAB CC(C)(C)NC(=O)c1ccc2c(c1)OCO2 5383657 FMHDIFBIRLAQJQ-UHFFFAOYSA-N 221.256 1.944 0 40 BDAB Cc1ccc(C)c(/C=C2\NC(=S)NC2=O)c1 12341225 YQHKAEVDOIEIIM-POHAHGRESA-N 232.308 1.649 0 40 BDAB CC(C)=Cc1c(O)n2ccccc2nc1=O 12363907 XANUVLVXMWKJQR-UHFFFAOYSA-N 216.240 1.823 0 40 BDAB biogenic COc1cccc(C(=O)Nc2ccc(N)cn2)c1 13534591 MGSAIHIUXACUTD-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CCc1nnc(SCC(=O)OC)n1C(C)C 16972775 VZOWIGIJUACSNZ-UHFFFAOYSA-N 243.332 1.687 0 40 BDAB Oc1ccc(CCNC(=S)NC2CC2)cc1 16971924 UONJPUHYZHXZAZ-UHFFFAOYSA-N 236.340 1.561 0 40 BDAB CC(C)N1CC[C@H](n2cc(C(=O)O)cn2)C1 205706391 PJGYSHJTBBOODB-JTQLQIEISA-N 223.276 1.237 0 40 BDAB Nc1nnc(Cc2cccc(F)c2)s1 4129789 GVGKHZZMJYTPKV-UHFFFAOYSA-N 209.249 1.850 0 40 BDAB in-vitro CCC[C@H](C)N1CCN(C(=O)CCOC)CC1 252488395 IRADQXFKGXQARF-LBPRGKRZSA-N 242.363 1.356 0 40 BDAB O=C(CCN1CCOCC1)c1cccc(O)c1 23283626 USYRAIWCSUXQNE-UHFFFAOYSA-N 235.283 1.297 0 40 BDAB CCCCCNC(=O)C(=O)NCc1ccccc1 6427640 UVPHYMJRMRYDPJ-UHFFFAOYSA-N 248.326 1.609 0 40 BDAB CC(=O)N[C@H](C(=O)O)[C@H]1CCc2ccccc21 26896441 AJAXXAJNHSPYNT-RYUDHWBXSA-N 233.267 1.306 0 40 BDAB COc1ccc(N2C(=O)C=C(C)C2=O)cc1 26441875 VRFKVQFSZRKRKA-UHFFFAOYSA-N 217.224 1.515 0 40 BDAB Cn1nnnc1SC[C@H](O)c1ccccc1 11147734 OAICVLPMUMOPPB-VIFPVBQESA-N 236.300 1.036 0 40 BDAB O=C(CNC(=O)C1CCCC1)Nc1ccncc1 40088879 ZQDICIGMHCOLAQ-UHFFFAOYSA-N 247.298 1.327 0 40 BDAB c1ccc2c(c1)CCN2C[C@H]1CCCN1 20073401 HVNNVTYFRVPRAX-GFCCVEGCSA-N 202.301 1.801 0 40 BDAB in-vitro CO[C@@H](C(=O)N1CC[C@@H](CN)C1)c1ccccc1 50438124 AXYSJDJPWBQTDT-WCQYABFASA-N 248.326 1.181 0 40 BDAB Cn1cc(C(=O)Nc2ccc(O)cc2)cn1 20216228 BOTWCSZQXQBVCZ-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB in-vitro COC(=O)N(C)CC(=O)NCc1ccccc1 40540723 CKUWYXCJPNRYKQ-UHFFFAOYSA-N 236.271 1.001 0 40 BDAB Cn1cc(C(=O)N2CCCCCC2)ccc1=O 40539307 AZETVSZTSMPHMM-UHFFFAOYSA-N 234.299 1.402 0 40 BDAB COCC(=O)Oc1ccc(Cl)cc1 383704 KTBCUWBTDASOFS-UHFFFAOYSA-N 200.621 1.892 0 40 BDAB CCN(CC)CCOC1CCNCC1 37390662 OBHXQFOWPLVAAY-UHFFFAOYSA-N 200.326 1.097 0 40 BDAB in-vitro Cc1ccc(NC(=O)N[C@@H](C)C(=O)O)c(C)c1 540583 AHDXXPLHSBPXDF-VIFPVBQESA-N 236.271 1.898 0 40 BDAB biogenic CN(C)C(=O)Oc1ncccc1[C@@H]1CCCN1C 1695368 CXBVRHNOFNLISC-NSHDSACASA-N 249.314 1.909 0 40 BDAB O=C1NC(=O)[C@@]2(Cc3cccc4cccc2c34)N1 1665207 CTYMQKPXYTYOFK-AWEZNQCLSA-N 238.246 1.431 0 40 BDAB COc1ccc2c(c1OC)C[C@@H]1COC[C@@H]21 1706000 OTJHAXYAYMWTPV-LDYMZIIASA-N 220.268 1.990 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C[C@@H]3C(=O)O)[C@H]2C1 4896784 RKLMSTQEVORNHJ-FOVGZEBNSA-N 224.256 1.454 0 40 BDAB CN(C)C1(CNC(=O)NC2CC2)CCCC1 47616896 AHUCIHTWSQFPRY-UHFFFAOYSA-N 225.336 1.322 0 40 BDAB N[C@H](CO)Cc1cccc(Br)c1 20268090 RRMCWFHKHSBXJH-VIFPVBQESA-N 230.105 1.311 0 40 BDAB Nc1nncc(-c2ccc(Cl)s2)n1 35286447 DQTBBVWROPNYFD-UHFFFAOYSA-N 212.665 1.836 0 40 BDAB in-vitro COC[C@H](C)NC(=O)C(Cl)(Cl)Cl 1794346 NHNRRKMPMKZOBF-BYPYZUCNSA-N 234.510 1.508 0 40 BDAB O=C(CSCc1ccccn1)NCC1CC1 48247027 ZQQKRAIEUWRUJW-UHFFFAOYSA-N 236.340 1.841 0 40 BDAB C[C@H]1CN(C(=O)CC2CCNCC2)[C@H](C)CO1 35788799 ARCCYCWHJBSGFD-MNOVXSKESA-N 240.347 1.012 0 40 BDAB COCCn1c(S)nc2ccccc2c1=N 104057467 IGYNCVJDIBFELU-UHFFFAOYSA-N 235.312 1.451 0 40 BDAB CCCc1noc(CCC(=O)NC2CC2)n1 58173286 URPCGTRZGNPOGU-UHFFFAOYSA-N 223.276 1.233 0 40 BDAB COCCS(=O)(=O)N[C@@H](C)c1ccccc1 36181294 FSJLFNHJPNSIMT-JTQLQIEISA-N 243.328 1.313 0 40 BDAB O=C(c1ccccc1)N1CC(O)(C2CC2)C1 84375874 CEPYXUBNIZDHPO-UHFFFAOYSA-N 217.268 1.284 0 40 BDAB C=CC(=O)Nc1cccc(C(=O)NC2CC2)c1 36334530 XUKIPCCNLWGRMI-UHFFFAOYSA-N 230.267 1.703 0 40 BDAB Cc1cccc(-c2noc(CCC(N)=O)n2)c1 2347121 DKHQYUJPVLUETI-UHFFFAOYSA-N 231.255 1.463 0 40 BDAB CCc1ccc(CNc2nncn2C)o1 97379306 ZKCJPLMMECFSMY-UHFFFAOYSA-N 206.249 1.583 0 40 BDAB c1ccc2c(c1)OC[C@H](CNCC1CC1)O2 36882457 OEANJYLDOLHBSU-NSHDSACASA-N 219.284 1.826 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 2547066 LMUPOQGHGMIUFC-JQWIXIFHSA-N 219.284 1.839 0 40 BDAB CN(CCO)c1nc(Cl)nc2ccccc12 11756774 FBKYQNLFRDVSLN-UHFFFAOYSA-N 237.690 1.712 0 40 BDAB CC(=O)N1CC[C@@H](c2cc(N(C)C)nc(C)n2)C1 72187709 XJIHTYBSSSSKSP-LLVKDONJSA-N 248.330 1.187 0 40 BDAB CN1CCC(N[C@@H](CO)Cc2ccccc2)CC1 63218067 XIZJCVZDVFPTBT-OAHLLOKOSA-N 248.370 1.274 0 40 BDAB Cc1cccc(N2C[C@@]3(CCNC3)CC2=O)c1 306138928 SLAWILVRDDLWDF-AWEZNQCLSA-N 230.311 1.711 0 40 BDAB C[C@H](NC(=O)Cn1cncn1)c1ccccc1 6929860 LNRQFWIFMYUWHB-JTQLQIEISA-N 230.271 1.156 0 40 BDAB C[C@H](c1ccncc1)N(C)S(C)(=O)=O 70232734 TVYDLYGCGCCFQZ-MRVPVSSYSA-N 214.290 1.034 0 40 BDAB Cc1cc(N(C[C@H]2CCOC2)C2CC2)ncn1 97145549 CIJFDXUVINVNGZ-LLVKDONJSA-N 233.315 1.790 0 40 BDAB CCCS(=O)(=O)Nc1onc(C)c1C 95990492 SYTYRUWGPTYQCB-UHFFFAOYSA-N 218.278 1.443 0 40 BDAB Cc1cccc(C(=O)NC[C@H]2CCC[C@H]2O)c1 75877597 YEFDPVMQNGASMV-CHWSQXEVSA-N 233.311 1.886 0 40 BDAB CC[C@@H](C)[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O 1683949 DYJGDOBRQHPAGK-RNFRBKRXSA-N 249.274 1.264 0 40 BDAB biogenic Cc1cccc(Cn2cc(CO)nn2)c1 52221549 DCPVDVIBCNSKJA-UHFFFAOYSA-N 203.245 1.127 0 40 BDAB COc1ccc2ccccc2c1C[C@H](CN)CO 37290022 RGOPNNRPYPEMOT-LLVKDONJSA-N 245.322 1.958 0 40 BDAB Cc1cc(N(C)C)nc([C@@H]2CCCN(C)C2)n1 72381300 ZHRWRJLSTAJRJT-LLVKDONJSA-N 234.347 1.660 0 40 BDAB NC(=O)[C@@H](N)c1cccc(C(F)(F)F)c1 37460216 SYUMSYFGKUVKCP-ZETCQYMHSA-N 218.178 1.191 0 40 BDAB COc1ccc(C(N)=O)c2ccccc12 34239455 XTOKOUSVALEYKX-UHFFFAOYSA-N 201.225 1.947 0 40 BDAB CCOC(=O)c1n[nH]c2ccc(F)cc12 75884102 LLPYNEVKCQMQBK-UHFFFAOYSA-N 208.192 1.879 0 40 BDAB COC(=O)CCNc1ccc(OC)c(OC)c1 36671169 HAXOFWQOCNVBHG-UHFFFAOYSA-N 239.271 1.679 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C 34926426 KGENRCCKPMOQGZ-LPEHRKFASA-N 239.315 1.744 0 40 BDAB Cc1nc(NCCN)cc(Nc2ccccn2)n1 258811497 UYIUFIPWIOTTDK-UHFFFAOYSA-N 244.302 1.294 0 40 BDAB CNc1ccc([C@H]2CCCCN2C=O)cn1 72212509 HMQNKENMCPIOII-LLVKDONJSA-N 219.288 1.807 0 40 BDAB c1cc(CN2CCO[C@H](c3cc[nH]n3)C2)ccn1 72381582 ZEECJQKJHYDFFX-ZDUSSCGKSA-N 244.298 1.378 0 40 BDAB Cn1cc(CNC(=O)c2cccs2)cn1 27929081 RELSHCWHRHOPES-UHFFFAOYSA-N 221.285 1.412 0 40 BDAB CCNC(=O)NC[C@@H]1CCCN1c1ccccc1 211119514 GMCOSQWRXHPSKL-ZDUSSCGKSA-N 247.342 1.975 0 40 BDAB CCNCc1cc(C(F)(F)F)nn1C 72226107 BIANAEGCOVKGQC-UHFFFAOYSA-N 207.199 1.548 0 40 BDAB CN(C(=O)[C@H]1CCCN1)c1cccc(F)c1 77464339 LVPFNWPUCFHMNP-LLVKDONJSA-N 222.263 1.541 0 40 BDAB O=C(O)c1c[nH]c(=S)n1C[C@H]1CCCO1 76066631 LCCSRZMZTGKPGE-ZCFIWIBFSA-N 228.273 1.423 0 40 BDAB Cc1nc(N2CCOCC2)ccc1C1=NCCC1 72219606 JMWINKJRSSKODU-UHFFFAOYSA-N 245.326 1.810 0 40 BDAB C[C@@H]1CNCCN1Cc1ccc2c(c1)OCO2 41263075 JPIRNFSXDKTULB-SNVBAGLBSA-N 234.299 1.209 0 40 BDAB COc1cc(CO[C@H]2CCNC2)cc(OC)c1 48895436 SFHZQLBMPWMVQB-NSHDSACASA-N 237.299 1.582 0 40 BDAB C[C@H]1CCCN(C(=O)c2cncc(N)c2)C1 82319465 GGYVGXCAARABRA-VIFPVBQESA-N 219.288 1.536 0 40 BDAB Cc1cc(N2CCOCC2=O)ccc1C=O 228944749 VBDLUQREOMLHSZ-UHFFFAOYSA-N 219.240 1.171 0 40 BDAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCO2)o1 48416721 FMRHIKRTDKNFIY-ONGXEEELSA-N 223.272 1.944 0 40 BDAB CC(=O)NCc1ccc(-n2ccnc2C)nc1 48809619 BAOOQTRGZFOEOF-UHFFFAOYSA-N 230.271 1.212 0 40 BDAB CCCNC[C@H](C)C(=O)OC(C)(C)C 47219039 TVXIOFIPJAZFTL-VIFPVBQESA-N 201.310 1.964 0 40 BDAB Cc1noc(C)c1COc1cc(C)n(C)n1 96487623 MOTKKYULVJVTQW-UHFFFAOYSA-N 221.260 1.912 0 40 BDAB O=C1Nc2cccc(Cl)c2C12CCNCC2 98213842 BEHJUMSMAFJPIC-UHFFFAOYSA-N 236.702 1.913 0 40 BDAB CC(C)[C@@H](N)CCN(C)CCc1ccccn1 96523793 DPDULRMMHWXONP-AWEZNQCLSA-N 235.375 1.929 0 40 BDAB O=C(Nc1c(O)cccc1F)[C@@H]1CCCOC1 98014340 NCWHZLWLPFVASU-MRVPVSSYSA-N 239.246 1.896 0 40 BDAB c1ncc([C@@H]2CO[C@]3(CCCNC3)C2)cn1 96073487 RSQCPJYHNUVXBA-CMPLNLGQSA-N 219.288 1.103 0 40 BDAB COc1ccc(NC[C@H]2C[C@@H]2CN)cc1 96509430 AYYUYSZJLIVLND-NXEZZACHSA-N 206.289 1.702 0 40 BDAB CC[C@@H](N)C(=O)N1CCc2ccc(OC)cc2C1 95971079 GTRRWWYZMDDDEQ-CYBMUJFWSA-N 248.326 1.317 0 40 BDAB N[C@@H]1CCCN(c2ncnc3c2CCCC3)C1 94872439 OHOJUODTRTYTES-SNVBAGLBSA-N 232.331 1.283 0 40 BDAB NC(=O)C(=S)Nc1ccccc1C(F)(F)F 98175493 VVHNWKCKFFKPJG-UHFFFAOYSA-N 248.229 1.930 0 40 BDAB CCOC[C@H]1CN(C(C)C)Cc2nnn(C)c21 96198522 ZFZUHYPCCNXJJE-SNVBAGLBSA-N 238.335 1.159 0 40 BDAB CC(=O)N(C)CC(=O)O[C@@H]1CCC[C@H](C)C1 97213387 SUXZXLZFFNZEAZ-GXSJLCMTSA-N 227.304 1.587 0 40 BDAB Cn1cnnc1NC(=O)C(C)(C)c1cccnc1 331184008 MPHLDGLNHHIACC-UHFFFAOYSA-N 245.286 1.126 0 40 BDAB c1ccc(N[C@@H]2CNC[C@@H]3CCCO[C@@H]32)nc1 96040697 ACXOXSGBASEALF-LOWVWBTDSA-N 233.315 1.261 0 40 BDAB CCn1ncc(C)c1CNc1nn(C)cc1C 256049656 AUURORJZHTZEPU-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1cc(-c2cc(C[C@H]3CCNC3)ccn2)[nH]n1 257334862 YHRMUQBHJJCJJQ-GFCCVEGCSA-N 242.326 1.932 0 40 BDAB CCn1nc(C)c(CNC[C@H]2CCCO2)c1F 256051773 KLMXXJLPTNHEOA-SNVBAGLBSA-N 241.310 1.619 0 40 BDAB O[C@@H]1CO[C@@H]2C[C@H]1N1CCc3cccc2c31 257308053 TVFRKEDMBHCCIR-IJLUTSLNSA-N 217.268 1.254 0 40 BDAB Cc1c(-c2ccccc2)c(=O)n(C)n1C 20064364 JROHRSZWVFCBIY-UHFFFAOYSA-N 202.257 1.699 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)c1cc[nH]n1 47995345 NEYMNBMZFPSUPN-UHFFFAOYSA-N 219.248 1.012 0 40 BDAB Cc1nnc([C@@H]2Cc3ccccc3CN2)o1 57214412 OEICBVMYDPSCBA-NSHDSACASA-N 215.256 1.765 0 40 BDAB in-vitro C[C@]1(COC(=O)c2cccnc2)CCCO1 89919356 AGVLJFKGAQKOTC-GFCCVEGCSA-N 221.256 1.808 0 40 BDAB CCOC(=O)CN1CCSC[C@@H](C)C1 190477204 FAYWMGIUBOMMLA-VIFPVBQESA-N 217.334 1.234 0 40 BDAB CCN(CC)CCCN1CCN2CCC[C@@H]2C1 191786811 BUAATDNMODQKNF-CQSZACIVSA-N 239.407 1.498 0 40 BDAB Cc1nn(C)c(C)c1CN(C)[C@H]1CCSC1 96485537 XVJYYKITWGGLEN-NSHDSACASA-N 239.388 1.974 0 40 BDAB Fc1cccc(Cl)c1CNn1cnnc1 516615 GKIQQCZQTYELST-UHFFFAOYSA-N 226.642 1.814 0 40 BDAB O=C1CCCC(=O)N1c1cccc(O)c1 6220795 ITCZCDWKQXRFJZ-UHFFFAOYSA-N 205.213 1.436 0 40 BDAB CCOCCOc1cncc(Cl)n1 19420732 UNKHJIRJFWRCNI-UHFFFAOYSA-N 202.641 1.545 0 40 BDAB N#CNS(=O)(=O)c1ccc(Cl)cc1 5675284 AUZYJGAHKQUWPT-UHFFFAOYSA-N 216.649 1.099 0 40 BDAB O=C(O)CSc1ncc2ccccc2n1 5949137 SFPDQRUKNWBHSC-UHFFFAOYSA-N 220.253 1.807 0 40 BDAB O=C1CSC(Nc2ccccc2C(=O)O)=N1 16789968 OLGRCFTYVAOPAX-UHFFFAOYSA-N 236.252 1.426 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@]1(C2)NC(=O)NC1=O 100262034 ZNLWSSZADRGRKU-UPZJHPNMSA-N 222.288 1.411 0 40 BDAB in-vitro CC[C@H](Sc1nc(C)cc(=O)[nH]1)C(=O)O 4819999 AQZIIFZIPSTRAE-LURJTMIESA-N 228.273 1.034 0 40 BDAB in-vitro O=C(NCc1ccc(F)cc1)c1ccc(O)nn1 534860 HKZBVKUYLDSUMJ-UHFFFAOYSA-N 247.229 1.251 0 40 BDAB O=C(/C=C/c1ccco1)N1CC(N2CCCC2)C1 912327570 SKZWKULVHWLEPW-AATRIKPKSA-N 246.310 1.599 0 40 BDAB Cc1ccnc(NC(=O)c2ccc[nH]c2=O)c1 21893397 SGMAJVZVUAKSHT-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB NC(=O)[C@@H]1CCCN1CCCOc1ccccc1 66560549 IOFMPOTYFPHZJG-ZDUSSCGKSA-N 248.326 1.405 0 40 BDAB COc1ccnc(N2C[C@H]3CCC[C@]3(CO)C2)n1 1888843662 PGQQIFFOVQVTBA-ZWNOBZJWSA-N 249.314 1.084 0 40 BDAB COc1ncccc1C(=O)N[C@H]1CCC[C@H]1F 335808925 HEQKGKAWDCSADB-ZJUUUORDSA-N 238.262 1.711 0 40 BDAB CC(=O)Nc1ccc(-n2cnnc2)cc1 156368 RBAFMDFJFDEJBG-UHFFFAOYSA-N 202.217 1.226 0 40 BDAB COc1cccc(N2CCCNCC2)c1 20439567 BINPOEPJNVMNPQ-UHFFFAOYSA-N 206.289 1.495 0 40 BDAB COCC(=O)N[C@@H](C)c1nc2ccccc2n1C 200699 ZRSAGFPOUQVJJT-VIFPVBQESA-N 247.298 1.397 0 40 BDAB Cc1ccc2c(-n3cnnn3)cccc2n1 21260990 ICNOYRXQXWFONW-UHFFFAOYSA-N 211.228 1.519 0 40 BDAB Cc1cccc(NC(=O)N2CCNCC2)c1 21951655 OAKPDRKCDSFKIL-UHFFFAOYSA-N 219.288 1.432 0 40 BDAB in-vitro CCN(CC(=O)O)C(=O)c1cc(C)ccc1F 52980951 RKXCJEXTMDFLNY-UHFFFAOYSA-N 239.246 1.681 0 40 BDAB C[C@H]1COCCN1CCOc1ccccc1F 46774255 NSSICGAEOBHAKV-NSHDSACASA-N 239.290 1.925 0 40 BDAB COC(=O)c1cc(F)c(F)c(F)c1N 37475410 GYFSSALOSXYHED-UHFFFAOYSA-N 205.135 1.473 0 40 BDAB CCOC(=O)[C@@]1([C@@H](C)CC(C)=O)CCCC1=O 1714660 RZWROTDARPJDJV-TVQRCGJNSA-N 240.299 1.904 0 40 BDAB O=C1NC(=O)[C@](c2ccccc2)(C2CCCC2)N1 2042044 NDOUUHDIAZSRBE-AWEZNQCLSA-N 244.294 1.912 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2C[C@@H]1CN2 4290298 SFFOUMARWDXTDD-VXGBXAGGSA-N 232.283 1.369 0 40 BDAB COc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12 6424759 MUZROTSTMQSBFK-VIFPVBQESA-N 234.255 1.131 0 40 BDAB CCCc1nc(CNC(=O)c2ccccc2)no1 6593818 YOAHXHNUFXJCQL-UHFFFAOYSA-N 245.282 1.952 0 40 BDAB CC[C@@](C)(NC(=O)C=C(C)C)C(=O)OC 95393355 TWNRNAZZFXYJFZ-LLVKDONJSA-N 213.277 1.411 0 40 BDAB CCCC(=O)NCCc1cccc(C(=O)O)c1 104410347 WKKTXGXAQOKJAL-UHFFFAOYSA-N 235.283 1.844 0 40 BDAB Cc1noc(NC(=O)c2cccc(F)c2)n1 42702846 DFTQWVUTPLSKKE-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB CC(=O)Nc1cccc(COC(C)=O)c1 34305964 QBUNQFCOHXQKQV-UHFFFAOYSA-N 207.229 1.708 0 40 BDAB Cc1ccc(CN2C(=O)CS[C@@H](C)C2=O)cc1 1396909 POLKAYDDMGCYTM-JTQLQIEISA-N 249.335 1.986 0 40 BDAB CCS(=O)(=O)c1nc2ccccc2n1C 1443289 IPVADIMTNUBISN-UHFFFAOYSA-N 224.285 1.367 0 40 BDAB C[C@@H](CO)NC(=O)C(C)(C)c1ccccc1 35205001 BEQYGGRJPQTJTG-JTQLQIEISA-N 221.300 1.461 0 40 BDAB CNCCCNCc1cccc(OC)c1 57364361 LXABMBWVZYXTNU-UHFFFAOYSA-N 208.305 1.394 0 40 BDAB C[C@H]1C[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1 35708276 HRPFLQLNCYJSBN-GDPRMGEGSA-N 233.267 1.585 0 40 BDAB CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O 2048198 JIYSWHFJZINGEZ-NSHDSACASA-N 222.219 1.270 0 40 BDAB in-vitro CSc1nc2ccccc2c2nnnn12 58158966 KJLVKJJHIWDUSY-UHFFFAOYSA-N 217.257 1.394 0 40 BDAB Cn1ccc(C(=O)CC(=O)C(F)(F)F)n1 100786351 NVTALDTVVKDPLD-UHFFFAOYSA-N 220.150 1.124 0 40 BDAB Nc1nnc(CC(=O)Nc2ccccc2)s1 2228416 PGRVVBJDGAQJBU-UHFFFAOYSA-N 234.284 1.302 0 40 BDAB CCCN1CCC(NC2CCOCC2)CC1 36304486 NJASMUKSXIOMRS-UHFFFAOYSA-N 226.364 1.629 0 40 BDAB CSc1ncc(CNCCCC(=O)O)cn1 62717269 QNFPRFULKFDSKB-UHFFFAOYSA-N 241.316 1.153 0 40 BDAB Nc1ncc(Br)c(Cl)c1O 21981841 LRXQVHDBZFBDLF-UHFFFAOYSA-N 223.457 1.785 0 40 BDAB O=C(O)[C@H]1CS[C@H](/C=C/c2ccccc2)N1 2565505 AVCZCIMDECJOPA-AFPRHGJPSA-N 235.308 1.816 0 40 BDAB C[C@@H]1CCc2ccccc2N1S(N)(=O)=O 36924426 POPNKFLRJQHYNE-MRVPVSSYSA-N 226.301 1.031 0 40 BDAB in-vitro CN1C(=O)COc2c(N)cc(C(F)(F)F)cc21 62534758 LLHMRCAEYDOTOV-UHFFFAOYSA-N 246.188 1.643 0 40 BDAB Cc1ccc(O)c(Nc2nc(=O)c(C)n[nH]2)c1 8997647 UXGBNGDFNNYDLC-UHFFFAOYSA-N 232.243 1.231 0 40 BDAB COC(=O)c1ccc(C(=O)O)nc1Cl 66327894 UAIMMFYIAPUKPN-UHFFFAOYSA-N 215.592 1.220 0 40 BDAB Cc1ccc(N)cc1N1CC[C@H](N(C)C)C1 62965703 LUAAVCXAZNVMPC-LBPRGKRZSA-N 219.332 1.718 0 40 BDAB in-vitro COCCNC(=O)c1cnc2ccccc2n1 4389271 NNOGYFFJMKPNLL-UHFFFAOYSA-N 231.255 1.006 0 40 BDAB Cn1ccnc1CN1CC[C@H](c2cc[nH]n2)C1 72381909 PWGIKOBQRYSJFW-JTQLQIEISA-N 231.303 1.133 0 40 BDAB CCOC(=O)c1ccc(NC(=O)N(C)C)cc1 5461583 WRFWYNWBLUNSQL-UHFFFAOYSA-N 236.271 1.957 0 40 BDAB OCC1(c2cc(-c3ccco3)on2)CC1 72220642 SCRKTWFCGUPWLF-UHFFFAOYSA-N 205.213 1.959 0 40 BDAB CCOc1cc(CNn2cnnc2)ccc1OC 7541680 PUUZOGZFNZDOSJ-UHFFFAOYSA-N 248.286 1.429 0 40 BDAB CCCCCNC(=O)N[C@@H](C(=O)OC)C(C)C 15998978 HVHVDOIUPBWFDC-SNVBAGLBSA-N 244.335 1.673 0 40 BDAB NC(=O)N1CCCCC[C@@H]1C1CCNCC1 68589792 RAGFXEIFAQWQTI-LLVKDONJSA-N 225.336 1.309 0 40 BDAB Cc1ccc(OCCN(C)[C@@H](C)C(N)=O)cc1 16421893 LHVMDJZHTBIDLP-NSHDSACASA-N 236.315 1.179 0 40 BDAB C[C@H](NC(=O)Oc1ccccc1)C(=O)O 19815924 WVHCMNPROHSIQO-ZETCQYMHSA-N 209.201 1.248 0 40 BDAB in-vitro CC(C)=CCN1CCO[C@H](Cn2cccn2)C1 69438087 LEFXOUQMEPOXLF-ZDUSSCGKSA-N 235.331 1.550 0 40 BDAB O=C(Nc1n[nH]c(C2CCC2)n1)c1ccon1 97376630 DXYQOHSWFQPHQM-UHFFFAOYSA-N 233.231 1.313 0 40 BDAB O=C(c1ncn[nH]1)N1CCC[C@@H](C(F)(F)F)C1 95041705 JMIIFYQBZRHMMT-ZCFIWIBFSA-N 248.208 1.219 0 40 BDAB CC(C)C[C@@H](NC(CO)CO)c1cccs1 95968600 DXAQDNCTFWJWTO-LLVKDONJSA-N 243.372 1.778 0 40 BDAB COc1ccc(C(=O)OCc2cn(C)nn2)cc1 89756635 KDMVVUZPNDAGCQ-UHFFFAOYSA-N 247.254 1.181 0 40 BDAB CC(C)OC[C@@H](O)CN[C@H](C)C(C)(C)C 89887797 VREVIQZMKZVJKW-MNOVXSKESA-N 217.353 1.797 0 40 BDAB Cc1ccc(-n2ncc(C(=O)O)n2)cc1 20246496 IXAKZJVLAGHAFC-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CCNc1ncc(CNCCCOC)cn1 62717570 DMVBKLXXWSUEJT-UHFFFAOYSA-N 224.308 1.035 0 40 BDAB Cc1ccc(C[C@H](N)C(=O)O)c(F)c1F 39712940 JKFUEVJRXQTTPL-ZETCQYMHSA-N 215.199 1.228 0 40 BDAB Cc1nn(-c2ccccc2)cc1CCN 72221173 MTFXJOPEIIUBPC-UHFFFAOYSA-N 201.273 1.682 0 40 BDAB Cc1ccc(C[C@H]2CCNC[C@H]2O)cc1 76639851 CVRLYGPSRCPHBL-CHWSQXEVSA-N 205.301 1.508 0 40 BDAB COCCN1CCCC[C@@H]1c1nccc(C)n1 72381557 YTDUZERDUJBROD-GFCCVEGCSA-N 235.331 1.958 0 40 BDAB CCN(C[C@H]1CCNC1)C(=O)OC(C)(C)C 34353987 NYYCZYNMSIYBIS-JTQLQIEISA-N 228.336 1.853 0 40 BDAB CO[C@H]1CCN2[C@@H]3C=CC4=CC(=O)O[C@]4(C3)[C@@H]2C1 70450867 YKLWRYOORWTCQQ-UHXUPSOCSA-N 247.294 1.030 0 40 BDAB biogenic,in-vitro CCN(CC)CC(=O)Nc1nc(C)ns1 75196609 GMCIQOIRJSWZKF-UHFFFAOYSA-N 228.321 1.127 0 40 BDAB Cn1nc(COc2cccc(F)c2)cc1N 41234571 AUOVWKYHQDBIBS-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB Cn1nc(CC(=O)O)cc1C(F)(F)F 72209574 WVMGROBMQQTIMY-UHFFFAOYSA-N 208.139 1.066 0 40 BDAB Cc1cc([C@@H](C)N)cnc1N1CCN(C)CC1 72222565 ONINHSPBRLVUOS-LLVKDONJSA-N 234.347 1.162 0 40 BDAB CCOCCNC[C@@H](C)C(=O)OC(C)(C)C 47219022 RXYPCEIOYUTETK-SNVBAGLBSA-N 231.336 1.590 0 40 BDAB CCc1nc(-c2nc[nH]n2)sc1C(=O)O 83353132 UWCIZZVMWXOUHA-UHFFFAOYSA-N 224.245 1.189 0 40 BDAB Cc1ccc2c(c1)c(C)cc(=O)n2CCCN 84784036 BTEQYHNALMTHMH-UHFFFAOYSA-N 230.311 1.967 0 40 BDAB CCCCc1cc(N)n(-c2nc(C)cc(O)n2)n1 85398313 IRQFMHHVSQNNLA-UHFFFAOYSA-N 247.302 1.601 0 40 BDAB CC(C)N(C)C[C@H]1CCC2(CCNCC2)CO1 96224939 QSHKGPUACNBDMU-CYBMUJFWSA-N 240.391 1.875 0 40 BDAB Cn1nc(Cl)c(Cl)c(Cl)c1=O 143133993 IHSXHIABKOQHLW-UHFFFAOYSA-N 213.451 1.741 0 40 BDAB CC[C@@H](CO)NCc1cccc(C)c1OC 95094800 RYXROMRZKWYKOC-LBPRGKRZSA-N 223.316 1.864 0 40 BDAB c1ccc(CO[C@H]2COC3(CCNCC3)C2)nc1 96106918 JOFQFBRIRWIZTQ-CYBMUJFWSA-N 248.326 1.509 0 40 BDAB O=C(O)c1cnc(OCC(F)(F)F)nc1 95642152 CCKMGUZVCFHWPK-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB CCc1nc(C)cc(N2CC[C@H](NC(C)=O)C2)n1 519375225 ZAZTUWLQYUVBEI-NSHDSACASA-N 248.330 1.062 0 40 BDAB Cn1cccc1-c1noc([C@@H]2CCCNC2)n1 96531609 HMVQSGOCMFCQCD-SECBINFHSA-N 232.287 1.542 0 40 BDAB CC(C)(CCCO)CNC1CSC1 379394254 WWJBWIBJSMHBKS-UHFFFAOYSA-N 203.351 1.490 0 40 BDAB NCc1nc([C@@H]2CCCSCC2)no1 575414944 AKLAAQSOLSWOPK-SSDOTTSWSA-N 213.306 1.529 0 40 BDAB CN1CCC(c2cccc(CCC(N)=O)n2)CC1 72382825 CDSFOTKOOYPSMV-UHFFFAOYSA-N 247.342 1.309 0 40 BDAB Cc1ccoc1C(=O)N[C@@H]1CC[C@H](C(=O)O)C1 97009339 NFWGEIBAUICEQY-DTWKUNHWSA-N 237.255 1.571 0 40 BDAB CN1CCO[C@H](CNC(C2CC2)C2CC2)C1 82491906 NCBJESZPBKSTSV-GFCCVEGCSA-N 224.348 1.095 0 40 BDAB O=C1C[C@H](NC2CCCCC2)CN1C1CC1 98016427 RUJNPMMSEHYRQB-NSHDSACASA-N 222.332 1.672 0 40 BDAB CSc1nccc(N2C[C@@H](C)O[C@H](C)C2)n1 1889059917 PNSCGFJPPPBOFP-RKDXNWHRSA-N 239.344 1.812 0 40 BDAB Nc1nc(-c2ccccc2)c2ccc(O)nn12 1548338243 PMTJJSAMQICLQO-UHFFFAOYSA-N 226.239 1.684 0 40 BDAB FC(F)(F)SCCNC1CSC1 308082766 KVCRZVONSUPDPU-UHFFFAOYSA-N 217.281 1.944 0 40 BDAB O=C1NCCC[C@@H]1N1Cc2ccccc2C1 336509319 ZHAUJNSGFUBGJX-LBPRGKRZSA-N 216.284 1.281 0 40 BDAB OC[C@H]1[C@H](/C=C/c2ccoc2)ON2CCC[C@@H]12 5811425 WSCBDIITFNPYBC-ZJCJBVLXSA-N 235.283 1.680 0 40 BDAB Nc1cnn(CC(=O)Nc2ccc(F)cc2)c1 19746038 NQPWBRNXNQDPFA-UHFFFAOYSA-N 234.234 1.243 0 40 BDAB O=C(O)c1cc2c(nc1C(F)(F)F)CCNC2 202412799 VFEZKRGSPXNDMX-UHFFFAOYSA-N 246.188 1.444 0 40 BDAB CCC(=O)Nc1ccc2c(c1)N(C(C)=O)CC2 13696053 WSGYZWPSRHLSRA-UHFFFAOYSA-N 232.283 1.944 0 40 BDAB C[C@H](OC(=O)c1cn(C)c2ccccc12)C(N)=O 5261556 DCNJLXZHWZMCMM-QMMMGPOBSA-N 246.266 1.209 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccccn2)C1 33023534 RTJLZLCYHVOGOA-SNVBAGLBSA-N 204.273 1.954 0 40 BDAB Cc1nnc(CNc2nc(C3CC3)ns2)o1 309861975 MZUOSIURIWUBQI-UHFFFAOYSA-N 237.288 1.719 0 40 BDAB COc1cc(Cl)cc(C(N)=S)c1 40448123 HHOBMQBKXAEVKZ-UHFFFAOYSA-N 201.678 1.983 0 40 BDAB CCOC(=O)c1c(C(=O)OC)csc1N 71622181 JPILDOOERAALDC-UHFFFAOYSA-N 229.257 1.294 0 40 BDAB c1nc2c(c(O[C@H]3CCSC3)n1)CCC2 585651590 FNOFNORQXKTCFO-QMMMGPOBSA-N 222.313 1.850 0 40 BDAB Cc1cc(N2C[C@H]3CCCC[C@]3(CO)C2)ncn1 2086856836 QQXGWABYYALBLG-TZMCWYRMSA-N 247.342 1.774 0 40 BDAB C[C@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccccc12 100032796 KHNYRGKEGQXNQU-KOLSJAJHSA-N 234.324 1.950 0 40 BDAB CCO[C@@H](C)C(=O)Nc1ncc(C)s1 40523339 MDTVEQCXOBRPEA-ZETCQYMHSA-N 214.290 1.815 0 40 BDAB Cc1c(C(=O)NCCc2ccsc2)cnn1C 40510824 PNEKTZUWSFUSDS-UHFFFAOYSA-N 249.339 1.763 0 40 BDAB COCCCNC(=O)Cn1ccc2ccccc21 32074739 ZEXWFMNNTVJARI-UHFFFAOYSA-N 246.310 1.794 0 40 BDAB CC(C)(C)CC(=O)NC1CCC(O)CC1 32668090 URHTYMQHXBHYMT-UHFFFAOYSA-N 213.321 1.842 0 40 BDAB COCc1nc2c3ccccc3nc(S)n2n1 12243752 FXPKEYVTMIZJCO-UHFFFAOYSA-N 246.295 1.713 0 40 BDAB CCc1cccc2cc(C(=O)O)c(=O)[nH]c12 874055 WVYGIQLWFOTWCD-UHFFFAOYSA-N 217.224 1.789 0 40 BDAB CC(C)CNC[C@H](O)Cc1ccccc1 1669904 SBBNAFRSDCJWNS-CYBMUJFWSA-N 207.317 1.836 0 40 BDAB O=C(COCC1CC1)N1CCCc2ncccc21 79439961 JTIGXDHQJWPQMF-UHFFFAOYSA-N 246.310 1.787 0 40 BDAB CCCN1C(=S)S[C@@H]2CS(=O)(=O)C=C21 2402549 OWYGVIDKLXGDTM-SSDOTTSWSA-N 249.382 1.369 0 40 BDAB Cc1cnc2nn(CCC(=O)O)cc2c1 47476088 SNBGDEQZDNBIGF-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB in-vitro CN(C)C(=O)c1ccc(N2CCOC2=O)cc1 12413908 RRPSQOVWWPTPQM-UHFFFAOYSA-N 234.255 1.345 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2NC(N)=S 4537511 WAJXVMMWLBDPGD-AMXGMDGSSA-N 226.345 1.213 0 40 BDAB S=C(NC[C@H]1CCCO1)Nc1ccccn1 7369881 BLUKSMLKZGUNTM-SECBINFHSA-N 237.328 1.547 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ncnc3[nH]ncc23)C1 12547858 JUWKJFZVNANPKH-RKDXNWHRSA-N 231.303 1.835 0 40 BDAB CCc1sc(C(=O)NC[C@H](C)O)cc1C 35110277 LIKSGHZOQBLEOI-QMMMGPOBSA-N 227.329 1.730 0 40 BDAB CC(=O)[C@@](C)(O)[C@@H]1COc2ccccc2O1 22113422 IZCJCIVGLVYRLP-NWDGAFQWSA-N 222.240 1.166 0 40 BDAB CCn1cc(C(=O)CC(=O)C(F)(F)F)c(C)n1 100497224 WAQQNECGOUAKLE-UHFFFAOYSA-N 248.204 1.916 0 40 BDAB O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@H]12 100019688 ONLMMKWZAHZSBP-JYKWBGQSSA-N 239.112 1.851 0 40 BDAB Cc1cnc(NC(=O)c2cnn(C)c2)s1 28227800 FPJQWYMELZIVLD-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB Cc1nn(C)cc1CSCC(=O)O 2537909 GQEIVKMZGKCEMT-UHFFFAOYSA-N 200.263 1.046 0 40 BDAB Cc1cc2c(o1)CN1C(=O)CC[C@H]1C2=O 62702355 HAWGRXISAIYQMQ-QMMMGPOBSA-N 205.213 1.275 0 40 BDAB Cc1cccc(N2CCN(CCCCN)CC2)c1 11805329 QHPQSVBCZGRFSE-UHFFFAOYSA-N 247.386 1.856 0 40 BDAB Cc1nc(-c2ccccc2)nc2[nH]nc(N)c12 13111846 MNASYFFAXISTPQ-UHFFFAOYSA-N 225.255 1.911 0 40 BDAB CC1=C(C)C(=O)N(CCCOC(C)C)C1=O 13894146 URAJFQJODVBILD-UHFFFAOYSA-N 225.288 1.507 0 40 BDAB CN1C(=O)S[C@H](Nc2ccc(F)cc2)C1=O 4400299 RBQYQECJIWYHGM-QMMMGPOBSA-N 240.259 1.889 0 40 BDAB C[C@@H](Sc1nccn1C1CC1)C(N)=O 14114771 HASQDXYFIRSNLH-ZCFIWIBFSA-N 211.290 1.184 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CCCO1 5528072 VTHMIAIICZYKHG-MXWKQRLJSA-N 211.305 1.955 0 40 BDAB CCOc1ccc(NC(=S)NN(C)C)cc1 7527720 ITJGGRXAUNLSMK-UHFFFAOYSA-N 239.344 1.848 0 40 BDAB Cc1nc(CN2CC(n3cccn3)C2)oc1C 71878986 YCOSWIPBQZQKIB-UHFFFAOYSA-N 232.287 1.545 0 40 BDAB CCc1nc(CNC(=O)[C@H]2CCCO2)cs1 83830320 GVVWTYANEYRRMP-SECBINFHSA-N 240.328 1.501 0 40 BDAB COCc1ccc(C(=O)NN2CCCCC2)cc1 8137958 XSXUPMBSSNYBPR-UHFFFAOYSA-N 248.326 1.964 0 40 BDAB Cc1cnn(CCNCc2cc(C)on2)c1 70008582 JFILPUBKZBDLAT-UHFFFAOYSA-N 220.276 1.278 0 40 BDAB O=C([C@@H]1CCOC1)N1CCO[C@H]2CCCC[C@@H]21 69355762 ACSSLCFQZIEIEY-WOPDTQHZSA-N 239.315 1.193 0 40 BDAB COC(=O)[C@@H](C)c1c(C)[nH]c(=S)[nH]c1=O 17112616 DESHPZJOAKWKOB-BYPYZUCNSA-N 228.273 1.017 0 40 BDAB COC(=O)c1nccc(Cl)c1OC 98178223 CELZHNZCMFLCEH-UHFFFAOYSA-N 201.609 1.530 0 40 BDAB O=C(c1cccc2cc[nH]c12)N1CCNCC1 88730984 VDCKLQLBUOVEQC-UHFFFAOYSA-N 229.283 1.213 0 40 BDAB COCC(COC)OC(=O)c1ccc(F)cc1 89409758 AWRSIRNLUBNANE-UHFFFAOYSA-N 242.246 1.644 0 40 BDAB CN(C(=O)c1ccccn1)C(C)(C)C(=O)O 61149917 NKVISCSHNJXFOM-UHFFFAOYSA-N 222.244 1.017 0 40 BDAB CCO[C@H](CNC)c1ccc2c(c1)OCCO2 62711565 NQFQMZOCSPDRRQ-CYBMUJFWSA-N 237.299 1.755 0 40 BDAB NC[C@H](CC(=O)N1CCCC1)c1ccco1 62702212 FDNLHUXMCGESPI-JTQLQIEISA-N 222.288 1.334 0 40 BDAB CSc1nccc(-c2cnn(C)c2N)n1 33358874 KJHJZVYVSYFHEI-UHFFFAOYSA-N 221.289 1.181 0 40 BDAB O=C(CC1CCCC1)N1CCC[C@H](CO)C1 32720110 UYGCJSVERBLCPT-LBPRGKRZSA-N 225.332 1.798 0 40 BDAB CNC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1 217526511 JAHOELAZMQBMSO-OLZOCXBDSA-N 232.327 1.658 0 40 BDAB C[C@@H]1C[C@H]2CCCC[C@@H]2N1CCOCCO 75837654 AEKYJAVJPHURDG-UPJWGTAASA-N 227.348 1.648 0 40 BDAB Cc1nc(CN2CCCC2)ncc1C(=O)O 217344939 ZXZWUQLBCLLEJT-UHFFFAOYSA-N 221.260 1.079 0 40 BDAB COC(=O)[C@H](N)c1c(F)cccc1F 37459762 GXMZVLXPZSATTL-MRVPVSSYSA-N 201.172 1.138 0 40 BDAB CCc1nc2c(n1CC(=O)O)CCCC2 77301613 WHJSZRZBARQNPG-UHFFFAOYSA-N 208.261 1.409 0 40 BDAB Cc1ccc2c(c1)nc(CCC(=O)O)n2C 37437604 QHCGYLVLQIIFCO-UHFFFAOYSA-N 218.256 1.899 0 40 BDAB CCN[C@@H](Cc1ccccc1)C(=O)OCC 37447337 KNZLDFQGVNZTFU-LBPRGKRZSA-N 221.300 1.770 0 40 BDAB COc1cccc(OC)c1/C=C\C(N)=O 33329050 PELBLBBJBSLNBP-SREVYHEPSA-N 207.229 1.202 0 40 BDAB Nc1nc(Cl)c(Cl)c(N2CCOCC2)n1 78582669 AATZABKKIDXYFB-UHFFFAOYSA-N 249.101 1.202 0 40 BDAB Cc1c(C)[n+]([O-])c(C(=O)O)c2ccccc12 225747622 YXSMPOOMPWEGFD-UHFFFAOYSA-N 217.224 1.788 0 40 BDAB COc1cc(COC2CNC2)cc(OC)c1 42770126 KWTFSALTKZHENF-UHFFFAOYSA-N 223.272 1.192 0 40 BDAB O=C(CNC(=O)C1CCCC1)NC1CCCC1 40088806 PRBIDCOXVWISMQ-UHFFFAOYSA-N 238.331 1.352 0 40 BDAB OC[C@H](O)CN[C@@H]1CCC[C@@H]1Cc1ccccc1 195576036 LZLWOVHHTSUGAJ-RBSFLKMASA-N 249.354 1.341 0 40 BDAB O=C(NC1CCCC1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 223040357 GZOFISGEEDYDIM-BSJXLVFVSA-N 249.310 1.568 0 40 BDAB CC(C)n1cc(CNCc2ccnn2C)cn1 226240913 ZZYJYZYUWQOCHT-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB CC(C)CC(=O)N1CCC2(CCC(=O)N2)CC1 96228000 QNLMELZRJPIJNP-UHFFFAOYSA-N 238.331 1.304 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2C(=O)O 238130300 GMGUVTWUHZJSAF-CIUDSAMLSA-N 241.287 1.717 0 40 BDAB c1ccc(OC[C@@H]2C[C@@H]3NCCO[C@@H]3C2)nc1 96250533 IMNVOPBCAIYZKB-GRYCIOLGSA-N 234.299 1.227 0 40 BDAB CO[C@@H](C)c1cc(N)nc([C@H](C)OC)n1 96529210 XPJAUZCQPWKTBS-BQBZGAKWSA-N 211.265 1.474 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)c3ccco3)C[C@H]2O1 96062536 SKGJYLHIRWQZMP-JBLDHEPKSA-N 235.283 1.919 0 40 BDAB Cc1ccsc1C(=O)OCCCC(N)=O 96447629 VVFREZYMAYURHL-UHFFFAOYSA-N 227.285 1.479 0 40 BDAB O=C(NC1CC(F)(F)C1)C1(O)CCCC1 336117429 BHBOIPPQRVMMQM-UHFFFAOYSA-N 219.231 1.205 0 40 BDAB C[C@@H]1C[C@@H](c2ccccc2)n2nc(CO)nc2N1 95471720 IDRWZYUGCHZKQR-KOLCDFICSA-N 244.298 1.564 0 40 BDAB Cc1cnc(Cl)nc1N1CCCNCC1 91355937 BIYFBCUAQQALRL-UHFFFAOYSA-N 226.711 1.238 0 40 BDAB C/C=C/C=C/C(=O)N1CCN=C1SC 96454383 YIVCCFYGVOYSAY-VNKDHWASSA-N 210.302 1.680 0 40 BDAB COC(=O)[C@]1(N)CC[C@H]1Cc1ccccc1 242547812 KTQNJNMKRQWVME-AAEUAGOBSA-N 219.284 1.510 0 40 BDAB CC[C@@H]1NCC[C@H]1NC(=O)C12CC(C1)C2 638577271 XAHIMSJPGJQMOT-MBPTXSFVSA-N 208.305 1.043 0 40 BDAB CCc1ncn(CC2(O)CCSCC2)n1 656701056 BHXVGQSHHPCIGV-UHFFFAOYSA-N 227.333 1.099 0 40 BDAB CCO[C@@H]1CSC2(C1)CN(C(=O)C(C)C)C2 575403406 JYIVJGTZONZSLM-JTQLQIEISA-N 243.372 1.765 0 40 BDAB O=c1scnn1C[C@@H]1CC2(CCC2)CO1 871666705 PCEKTDKDSUUJHZ-QMMMGPOBSA-N 226.301 1.264 0 40 BDAB CCOC(=O)[C@H](NC(C)=O)[C@H](C)CC 71617972 FQTDATMBOBJGPQ-VXNVDRBHSA-N 201.266 1.100 0 40 BDAB COC(=O)c1ccc(CN2CCOC[C@H]2C)cc1 35237071 YLVFAMVJUQFZPW-LLVKDONJSA-N 249.310 1.694 0 40 BDAB CCn1nc(C)c(C(=O)O)c1C(F)F 74941794 FKMBFUPWRGRSII-UHFFFAOYSA-N 204.176 1.847 0 40 BDAB in-vitro CCOC(=O)c1cccc2c1CNC2=O 95635096 ZYBQYBILXDLYBL-UHFFFAOYSA-N 205.213 1.107 0 40 BDAB in-vitro NC(=O)CN[C@H](Cc1ccccc1)C1CCCC1 96493158 AVIRQAMWJYJNDW-CQSZACIVSA-N 246.354 1.863 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1ccco1 195551316 YJIFMIDCSSZDJK-IVZWLZJFSA-N 249.266 1.664 0 40 BDAB OCC[C@]1(c2ccccc2)CCCNC1 202504018 YWKLNDMEOVIVGW-CYBMUJFWSA-N 205.301 1.690 0 40 BDAB O=C1C[C@]2(CCCc3sccc32)C(=O)N1 1608258 GJVMOEJAMBYWQV-NSHDSACASA-N 221.281 1.369 0 40 BDAB O=C(O)[C@H](O)CSCc1ccccc1 34120109 YKCLLBKUBRUEQB-SECBINFHSA-N 212.270 1.365 0 40 BDAB in-vitro O=C(NCCO)C12CC3C[C@H](CC[C@H](C3)C1)C2 12409115 KSAKGTQVACDSDR-KCXRBIIJSA-N 237.343 1.701 0 40 BDAB COCc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1 12907469 TZQPCTYIGNKEDL-NSHDSACASA-N 249.310 1.694 0 40 BDAB Nc1n[nH]c2nc(-c3ccccc3)nc(O)c12 16920429 HTTMXXNJOHMNDV-UHFFFAOYSA-N 227.227 1.308 0 40 BDAB Cc1cccc(NC(=O)NCCCC(=O)O)c1 19980955 GSOPIQWRPDOQKD-UHFFFAOYSA-N 236.271 1.981 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 19669336 MRNDPCLYSYTQBI-JTQLQIEISA-N 238.718 1.647 0 40 BDAB OCCCN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 102694674 UZOSDLIXRVFDFT-IHRRRGAJSA-N 238.375 1.175 0 40 BDAB O=C1CC(C(F)(F)F)=NN1C1CCC1 871942259 FNDURQIGWFDHAY-UHFFFAOYSA-N 206.167 1.690 0 40 BDAB CC(C)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1 2055771585 JWIVOOOTUXUJJA-VXGBXAGGSA-N 232.331 1.253 0 40 BDAB CCOC(=O)c1c(CC)nn2c(=O)cc(C)[nH]c12 103695916 QFMMRLTWRUEGMO-UHFFFAOYSA-N 249.270 1.070 0 40 BDAB COC(=O)C1CCN(c2ccc(F)cn2)CC1 50070526 AMPKWBXOUWAVGM-UHFFFAOYSA-N 238.262 1.610 0 40 BDAB CN1CCN(Cc2ccc(C=O)cc2)CC1 20230851 DJJFKXUSAXIMLS-UHFFFAOYSA-N 218.300 1.247 0 40 BDAB in-vitro CCOC(=O)COc1cccc(NC(C)=O)c1 20302610 GXUBKRJMXZPTFQ-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB O=C1CCC(=O)N1c1ccc(F)cc1F 31532 YZJWAYPUZVVMIA-UHFFFAOYSA-N 211.167 1.618 0 40 BDAB C[C@H]1CN(C(=O)COc2ccccc2)C[C@H](C)O1 30932 NNMUVIPGHLMIHT-RYUDHWBXSA-N 249.310 1.701 0 40 BDAB COc1c(N)cccc1[C@]1(OC)CCOC1 1857794532 WIPBFKVSZMLKRU-LBPRGKRZSA-N 223.272 1.539 0 40 BDAB c1ccc(CN2C[C@@H]3CNC[C@@H](C3)C2)cc1 405306 KAAITWOSDOCHEH-OKILXGFUSA-N 216.328 1.728 0 40 BDAB CC(C)(O)[C@]1(O)C[C@@H](c2ccccc2)ON1 506751 XYRDAIZUESUNRO-CMPLNLGQSA-N 223.272 1.112 0 40 BDAB CN1CCn2c(Br)ccc2C1=O 1630139 MJZAOXAXSKZXMG-UHFFFAOYSA-N 229.077 1.336 0 40 BDAB O=C1CCC(=O)N1C(=O)c1ccc(Cl)cc1 1678166 AFXMEGXUPHPBJD-UHFFFAOYSA-N 237.642 1.629 0 40 BDAB CCOC(=O)[C@H]1CCC2(C1)OCCO2 2044435 PYSBINZYCZKICB-QMMMGPOBSA-N 200.234 1.093 0 40 BDAB Cn1ccc2ccc(C(=O)Nc3nc[nH]n3)cc21 79496816 AYZHROKHPJIARO-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB CCC[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)O 22339167 UZFMJACXIWAIOR-NXEZZACHSA-N 242.319 1.872 0 40 BDAB Nc1ccc(S(=O)(=O)O)c2cccnc12 6143895 NLUUWZYRMSDVAE-UHFFFAOYSA-N 224.241 1.064 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CCCN1CCCO 6241156 RTAZFPUCDXTUAO-CYBMUJFWSA-N 248.326 1.472 0 40 BDAB CCO[C@@H]1CCCN(C(=O)[C@@H]2CCCCN2)C1 42424841 VMSPHFYUYXNVTI-NEPJUHHUSA-N 240.347 1.156 0 40 BDAB Cc1ccccc1CCC(=O)N1CCNC[C@H]1C 54369384 TVFCQXFIADEGAO-CYBMUJFWSA-N 246.354 1.748 0 40 BDAB C=COC(=O)N(C)CCN(C)C(=O)OC=C 113590261 BPQUXLANOIBERZ-UHFFFAOYSA-N 228.248 1.410 0 40 BDAB O=C(CNC1CC1)NCc1ccccc1 20303134 TWDMWGPAIAXQQO-UHFFFAOYSA-N 204.273 1.055 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2NC(N)=S 104337645 WAJXVMMWLBDPGD-CVJICSNFSA-N 226.345 1.213 0 40 BDAB OCC(CO)Cc1cccc(Br)c1 57534857 GPMQROAIJIAZOU-UHFFFAOYSA-N 245.116 1.592 0 40 BDAB Cc1noc(CN(C[C@H]2CCOC2)C2CC2)n1 44937937 DMDFEEXQNGTYJZ-SNVBAGLBSA-N 237.303 1.379 0 40 BDAB COC(=O)CCSCCNC(=O)C(C)C 70984919 KPBCSQFJJBYFKB-UHFFFAOYSA-N 233.333 1.055 0 40 BDAB CC(C)n1c(=O)[nH]c2ccccc2c1=O 3851502 PDLFMXPHMBAMMX-UHFFFAOYSA-N 204.229 1.271 0 40 BDAB O=c1cc(Cn2ccnc2)c2cc(O)ccc2o1 3985142 OQXIVXGBNSOXKJ-UHFFFAOYSA-N 242.234 1.743 0 40 BDAB biogenic COCCCNC(=O)NCc1nc(C)c(C)o1 49267951 IEJWVHQGPKEEOR-UHFFFAOYSA-N 241.291 1.127 0 40 BDAB O=C(CSc1nncs1)c1ccc[nH]1 5101153 ARTAYPPWPPETMH-UHFFFAOYSA-N 225.298 1.841 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)Nc1cccc(C)c1C 9220637 DCYYTIVICXEUEQ-SNVBAGLBSA-N 249.314 1.559 0 40 BDAB O=C(C1=COCCO1)N1CCc2ccccc2C1 6507952 ZZQDIQAXISCDHE-UHFFFAOYSA-N 245.278 1.460 0 40 BDAB O=S(=O)(c1ccccc1)N1CCCO1 96008255 JUXGWOVTRAITIH-UHFFFAOYSA-N 213.258 1.013 0 40 BDAB CCOCCCO[C@@H](CN)Cc1ccccc1 14628619 VSICIGKEHOHMAM-CQSZACIVSA-N 237.343 2.000 0 40 BDAB CCOc1cc(CNN)cc(OCC)c1 60187553 YQZIJMUVJFDWRN-UHFFFAOYSA-N 210.277 1.447 0 40 BDAB COCCN1CCC[C@@H]1Cn1nc(C)cc1C 71876073 CVIMSQMOXCUULO-CYBMUJFWSA-N 237.347 1.611 0 40 BDAB C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CC1 69552147 MXFDTAAFXOYLGV-SSDOTTSWSA-N 229.276 1.859 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2CCN)n[nH]1 70378918 XMXXTLOGAGJGDO-SNVBAGLBSA-N 236.319 1.062 0 40 BDAB COC(=O)C(C)(C)NCCc1ccccn1 71910860 GKFUUMVVRDCUCM-UHFFFAOYSA-N 222.288 1.165 0 40 BDAB COc1ccc(-c2nnn[nH]2)c(Cl)c1OC 95191496 ZPTDKGDBPGLZGB-UHFFFAOYSA-N 240.650 1.537 0 40 BDAB CC(C)=CCN1CCC[C@H](Cn2cncn2)C1 84671223 KGWXENQDNVSZEN-ZDUSSCGKSA-N 234.347 1.956 0 40 BDAB O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)c1ccncc1 95961764 SHIYTWOSHQXLME-NXEZZACHSA-N 234.255 1.065 0 40 BDAB CCCn1cc(N[C@H](C)Cn2cccn2)cn1 95945483 UNUFWBZUZCUNNR-LLVKDONJSA-N 233.319 1.990 0 40 BDAB N[C@@H](CO)Cc1ccc(Br)cc1 20268092 PDIQXFYHTBMZHQ-SECBINFHSA-N 230.105 1.311 0 40 BDAB C[C@H](NCCN(C)C)[C@@H]1C[C@@H]2CCCCN2C1 22863008 ZLWXLJFFWVRCEU-MJBXVCDLSA-N 239.407 1.401 0 40 BDAB CC(C)NC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708173 OMOLLNIWTLSLSU-LLVKDONJSA-N 248.326 1.431 0 40 BDAB CC(=O)Nc1cccc(Cn2ccnn2)c1 128048708 ZSABJZTWIUZWIN-UHFFFAOYSA-N 216.244 1.285 0 40 BDAB CCOc1cc(Nc2c(C)nn(C)c2C)ncn1 518856533 GNZGRUVVGIPAOV-UHFFFAOYSA-N 247.302 1.969 0 40 BDAB C[C@@H]1CNCCN1c1ccccc1C(=O)O 39952799 BXVIOFMGYMZHHJ-SECBINFHSA-N 220.272 1.183 0 40 BDAB CC(C)[C@@H](CC[C@H](C)C(=O)O)C(=O)O 3845743 PYGSKCQLRSKAOQ-JGVFFNPUSA-N 202.250 1.844 0 40 BDAB biogenic CCOC(=O)c1nc(-c2ccco2)n[nH]1 71049016 SPYWKQRQHVDZTJ-UHFFFAOYSA-N 207.189 1.241 0 40 BDAB COc1nc(SC)nc(OC)c1C=O 34192202 HXNNILDUVYRDPB-UHFFFAOYSA-N 214.246 1.028 0 40 BDAB COC(=O)c1cc(F)cc(N)c1Cl 215184502 UIXNALPGFVLCDF-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB COc1cccc(OC)c1[C@H]1CCCN1C=O 72221408 MIGMQOMKWOLOJZ-SNVBAGLBSA-N 235.283 1.997 0 40 BDAB C[C@@H](O)C[C@H]1CC[C@H]([C@@H](C)C(=O)O)O1 35455516 IVOODSRSVJPWLY-FNCVBFRFSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro CC(=O)OC[C@H]1CC[C@H]1COC(C)=O 34085373 FYXBCGVHUPQUPI-AOOOYVTPSA-N 200.234 1.139 0 40 BDAB C[C@]1(c2cc[nH]n2)CCCN(c2ncccn2)C1 72187532 HGOTZZRUANSOME-ZDUSSCGKSA-N 243.314 1.758 0 40 BDAB C[C@H](CC(=O)O)CC(=O)Nc1ccncc1 61835067 RDOXPVLWZPHDPB-QMMMGPOBSA-N 222.244 1.521 0 40 BDAB CCc1nnc(Sc2ccc(N)cc2C)n1N 70462268 NRGYLWWNTCFBAC-UHFFFAOYSA-N 249.343 1.596 0 40 BDAB CC[C@H](O)c1cnc(N2CCNCC2)c(C)c1 72222535 FKOJRGLBTFCJRB-LBPRGKRZSA-N 235.331 1.243 0 40 BDAB CCOc1ccc(Cl)cc1CNCC(=O)O 41689119 CORPWGUGJKGBDY-UHFFFAOYSA-N 243.690 1.913 0 40 BDAB Brc1cccc(OC2CNC2)n1 42770145 WHXYKSLAIHXCJU-UHFFFAOYSA-N 229.077 1.195 0 40 BDAB C[C@@H]1CN(C(=O)C2(N(C)C)CCC2)CCS1 84715149 SVNIZAXXIVWBRQ-SNVBAGLBSA-N 242.388 1.435 0 40 BDAB Cn1nccc1C(=O)COCc1ccccc1 199555368 XMBSNIRZANUHLS-UHFFFAOYSA-N 230.267 1.820 0 40 BDAB Cn1cc(C(=O)NCCCc2ccccc2)nn1 44443157 UVUVUXCDVKMXMJ-UHFFFAOYSA-N 244.298 1.178 0 40 BDAB Cn1ncc2cncc(Br)c21 82372941 IXJFQEOWAIOUQH-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB COCCNC(=O)N(CC1CC1)CC1CC1 96407025 XUPYKKZKOHXPCO-UHFFFAOYSA-N 226.320 1.464 0 40 BDAB O=C1C[C@@H]2NCC[C@@H]2N1c1ccsc1 96246044 RISYASHBQSFZFP-IUCAKERBSA-N 208.286 1.215 0 40 BDAB COCC(=O)Nc1ccc(Cl)cc1O 95974034 WJPPVKJIHASAJH-UHFFFAOYSA-N 215.636 1.631 0 40 BDAB CCc1nocc1CN1CCn2cncc2C1 334426618 VYWKETMVXUHEEV-UHFFFAOYSA-N 232.287 1.449 0 40 BDAB Cc1cc(C)nc(N2C[C@@H](C)O[C@H](C)C2)n1 97091448 FOBLDEOSFHRALC-GHMZBOCLSA-N 221.304 1.707 0 40 BDAB CCOC(=O)C(=O)OCCc1cccc(C)c1 95730842 HVNGIMRIDIDKKX-UHFFFAOYSA-N 236.267 1.644 0 40 BDAB O=C(OCC[C@@H]1CCCO1)c1cscn1 96453081 SIDZTOCISAUWRS-QMMMGPOBSA-N 227.285 1.869 0 40 BDAB COc1cc([C@@H](C)CC(=O)O)oc(=O)c1 96295973 GXBVESSBUINHIO-LURJTMIESA-N 212.201 1.227 0 40 BDAB biogenic,in-vitro c1n[nH]cc1CCN1C[C@@H]2C[C@H]1CS2 335583944 LDYDXZUCQBUIHK-UWVGGRQHSA-N 209.318 1.142 0 40 BDAB C[C@H]1CN(C(=O)C2CC=CC2)C(C)(C)CO1 91119249 ZKYGVXDJBSCHPH-JTQLQIEISA-N 223.316 1.979 0 40 BDAB O=C(O)c1cccn1-c1ccccc1CO 98174900 CEHLHOIHYHZCBY-UHFFFAOYSA-N 217.224 1.668 0 40 BDAB CCn1nc(-c2csc(CN)n2)cc1C 96528248 ZOVPHGQVVMVLMG-UHFFFAOYSA-N 222.317 1.794 0 40 BDAB OC1(Cn2cc(Cl)cn2)CCCC1 83588162 ONIUGERWQVOKMN-UHFFFAOYSA-N 200.669 1.842 0 40 BDAB COc1cc(C(=O)NCc2ccc(C)cc2)on1 90609938 QWKBRODPVGJQMJ-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB COc1ccc2c(c1)C[C@@H](C(=O)N(C)C)CO2 95349913 PACCOUXZRIHXHS-SNVBAGLBSA-N 235.283 1.335 0 40 BDAB CNC[C@@H]1CC[C@]2(CCOC(C)(C)C2)O1 242548210 LDCGOVCOSZSMCK-CMPLNLGQSA-N 213.321 1.713 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@@H]1c1cccc(F)c1 256049606 APZSWNIGUDUGQY-QWRGUYRKSA-N 236.290 1.835 0 40 BDAB CC[C@H](COC)NCC1CCOCC1 70624460 WIOHWAGCJSJPNY-LLVKDONJSA-N 201.310 1.428 0 40 BDAB Cc1cc(CN2CC(=O)N(C)C[C@H]2C)sn1 877461470 HCPXZZUJZJJDSC-SECBINFHSA-N 239.344 1.114 0 40 BDAB Cc1c[nH]nc1[C@H]1CN(C(=O)C(C)C)CCO1 72383252 CGPKXFMNPBHCPR-SNVBAGLBSA-N 237.303 1.274 0 40 BDAB C[C@@H](N)C(=O)Nc1cccc(N2CCCC2)c1 37766351 MHGWFYMJMBEVAT-SNVBAGLBSA-N 233.315 1.573 0 40 BDAB in-vitro O=C(NC[C@H]1CCNC1)c1cccc(Cl)c1 87654684 KEUFRBOTWYKTDC-VIFPVBQESA-N 238.718 1.679 0 40 BDAB CCc1cc(I)on1 95643287 AYZHPZAABZVAQX-UHFFFAOYSA-N 223.013 1.842 0 40 BDAB in-vitro COC(=O)[C@H]1CCc2cccc(OC)c2C1 39383373 BVLOJNBCUHLPPP-JTQLQIEISA-N 220.268 1.973 0 40 BDAB CN(C)C(=O)N1CCO[C@@H]2CCCC[C@H]21 41117305 HTBKNJUKOFJBAS-NXEZZACHSA-N 212.293 1.311 0 40 BDAB C[C@H](O)C[C@@H](Sc1ccccn1)C(=O)O 40498057 IFGCWRPBGGNIDR-JGVFFNPUSA-N 227.285 1.398 0 40 BDAB CC(C)=CCNCC1CCN(CCO)CC1 95360758 ZAFCJRTYHCOBBP-UHFFFAOYSA-N 226.364 1.247 0 40 BDAB Cc1cnn(CC2CN(c3cc(C)ncn3)C2)c1 1889078549 YBIBEMAERSTOLT-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB Cn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 1888879548 VCOQSTADXNVAMX-UHFFFAOYSA-N 236.658 1.190 0 40 BDAB CN(C(=O)CC1CC1)[C@H]1CC[S@](=N)(=O)C1 725351195 LYACRGSGZWFMJA-VFZGTOFNSA-N 230.333 1.064 0 40 BDAB CC(C)CNC[C@@H](O)COc1ccccc1 5454005 ZCSOJUBZNQXUFB-GFCCVEGCSA-N 223.316 1.672 0 40 BDAB CN(C)CC(=O)N1CCC[C@@H]1c1ccccn1 19695437 HQCTWPCOSFTAHY-GFCCVEGCSA-N 233.315 1.307 0 40 BDAB C[C@@H]1CCC[C@H](N2CNC(=S)NC2)[C@@H]1C 19858568 MTYRAVRZCHGACG-BBBLOLIVSA-N 227.377 1.506 0 40 BDAB CCSC1=N[C@@H](C)C[C@@H](OC)N1C 495599 WENQKZHWXGXVHG-JGVFFNPUSA-N 202.323 1.792 0 40 BDAB CCCN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1 32667829 YZMLAAQLHQDKOK-QWRGUYRKSA-N 210.321 1.197 0 40 BDAB O=C(Cn1cccn1)NCc1ccc(F)cc1 32492067 XBRASOCLRMTNOM-UHFFFAOYSA-N 233.246 1.339 0 40 BDAB Cc1ccccc1CN[C@H]1CCS(=O)(=O)C1 19899718 JORNZJMCIHKUAD-LBPRGKRZSA-N 239.340 1.272 0 40 BDAB CCc1cnc(N2C[C@H]3CCC[C@@]3(CO)C2)nc1 1888843657 OIQVOXRSNBXCPN-OCCSQVGLSA-N 247.342 1.638 0 40 BDAB O=C(c1ccoc1)N1C[C@@H]2CN(C3CC3)C[C@H]2C1 585381871 BOMYPEGQOPFZKZ-RYUDHWBXSA-N 246.310 1.446 0 40 BDAB CCc1ccc(-c2ccc(=O)[nH]n2)cc1N 20198454 WGZYGOSTSVSZBF-UHFFFAOYSA-N 215.256 1.582 0 40 BDAB CCOC(=O)Cn1c(=N)n(C)c2ccccc21 20123539 VNDYPEIXELSLRH-UHFFFAOYSA-N 233.271 1.022 0 40 BDAB CSCCC(=O)NCc1ccccn1 40457637 BCSFXJVUIUYLHF-UHFFFAOYSA-N 210.302 1.451 0 40 BDAB CC(C)(C)OC(=O)c1csc(C(=O)O)n1 40435363 HXSOUSOCQNWIQP-UHFFFAOYSA-N 229.257 1.797 0 40 BDAB O[C@@H]1CCCC[C@@H]1NCc1cccc2c1OCO2 40667472 DTHVCOVZCWXTNT-NWDGAFQWSA-N 249.310 1.808 0 40 BDAB CCC(=O)N1N=C(C)C[C@]1(O)c1cccnc1 209339 TUHGHJKMKSUGGP-LBPRGKRZSA-N 233.271 1.245 0 40 BDAB C[C@H](Cc1cccs1)NC(=O)c1cnn(C)c1 32817646 ADOOVHCBMYGEGL-SECBINFHSA-N 249.339 1.843 0 40 BDAB CCOc1nc(-c2cccnc2)ccc1C(N)=O 52521551 BILRGGNHNJWABB-UHFFFAOYSA-N 243.266 1.641 0 40 BDAB C[C@H]1CN(C[C@H](O)C(F)(F)F)CCCO1 82680316 RJGXMZJLYVNRMT-YUMQZZPRSA-N 227.226 1.020 0 40 BDAB O=C(NC1CC1)c1nc(-c2ccccn2)no1 12390930 RWGHRADGYZHFLI-UHFFFAOYSA-N 230.227 1.024 0 40 BDAB Nc1nc(SCc2ccco2)nc2[nH]cnc12 1634142 LYDANPUQTBUNSK-UHFFFAOYSA-N 247.283 1.820 0 40 BDAB COc1cc(OC)c2c(c1)O[C@@H]1OC(=O)C[C@H]21 1708684 WEMBJULXMKZRNL-JMCQJSRRSA-N 236.223 1.453 0 40 BDAB CCOC(=O)c1cnn2c(SC)ncnc12 1716247 DDZVGJOUVJYPFH-UHFFFAOYSA-N 238.272 1.023 0 40 BDAB O=C(Oc1ccccc1)N1CCC[C@H](O)C1 2031778 RDRMALOGJCVAOF-JTQLQIEISA-N 221.256 1.642 0 40 BDAB O=C(O)CCCNC(=O)CCC1CCCC1 22210654 ZAMZHZONUMJBPU-UHFFFAOYSA-N 227.304 1.938 0 40 BDAB COC(=O)[C@H](Cc1ccccc1F)C(C)=O 2574180 XQELSYTZKFGZEL-SNVBAGLBSA-N 224.231 1.746 0 40 BDAB C[C@@H](CNC(=O)c1ccccc1)C(=O)O 33506700 CCEBPEVKSYSXIR-QMMMGPOBSA-N 207.229 1.137 0 40 BDAB CCC(=O)Nc1nnc(CCOC)s1 3209271 PWILAZOHFTYFRM-UHFFFAOYSA-N 215.278 1.076 0 40 BDAB NCCCCN1CCc2ccccc2C1 4226761 HFKUDRCZBGENKI-UHFFFAOYSA-N 204.317 1.784 0 40 BDAB O=C(c1ccccc1)N1N=CCC[C@H]1O 4429776 RXARUWVMTVXUHU-SNVBAGLBSA-N 204.229 1.227 0 40 BDAB N[C@H](CC1CCCCC1)[C@@H](O)CC(=O)O 6760949 UQWNNUPJBDWRHC-ZJUUUORDSA-N 215.293 1.120 0 40 BDAB CC[C@H](C)C(=O)N(C)Cc1cc(C)on1 47665243 ATWZKZHGLCABMB-QMMMGPOBSA-N 210.277 1.988 0 40 BDAB O=C(O)[C@H]1CCN1CCc1ccccc1 8381140 UXXKTOACZVPMFC-LLVKDONJSA-N 205.257 1.388 0 40 BDAB O=C(Nc1ccc(F)cc1)c1cnsn1 935412 FXGBKJHUDTUOMP-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB CCOC(=O)[C@H](NCCCO)c1ccccc1 55027753 JSBDBOTXNHZABL-GFCCVEGCSA-N 237.299 1.263 0 40 BDAB COc1ccc2c(c1)O[C@]1(C(=O)O)C[C@H]1C2=O 103702416 SXCXUYLCCUAHIE-QPUJVOFHSA-N 234.207 1.114 0 40 BDAB O=C(Nc1nncs1)N1CCCCCC1 43130631 QHBDZISDWFQAJV-UHFFFAOYSA-N 226.305 1.946 0 40 BDAB O=C(O)c1sc(=S)sc1C(=O)O 1620243 NFYIRCUKUZTKNI-UHFFFAOYSA-N 222.268 1.935 0 40 BDAB C[C@@H]1CC(=O)CC(=O)N1C(=O)OC(C)(C)C 59044256 UAPGGOOREDFMCD-SSDOTTSWSA-N 227.260 1.502 0 40 BDAB CC(C)c1ccc(-n2nnc(C(N)=O)c2N)cc1 57352101 OVBJRFCPNKIQQA-UHFFFAOYSA-N 245.286 1.072 0 40 BDAB Cc1cc(NCCO)nc(-c2ccccc2O)n1 1748427 BAOVYPNHRHSNEZ-UHFFFAOYSA-N 245.282 1.562 0 40 BDAB O=C(C[C@H]1CCCNC1)N1CCCCC1 54290526 ZNIUHLSLGLOBGI-LLVKDONJSA-N 210.321 1.389 0 40 BDAB CNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccccc1 57355544 SJKCTLVUKHLYSR-YPMHNXCESA-N 246.310 1.342 0 40 BDAB COCC(=O)N[C@H](C)COc1ccccc1C 55693311 MWYAJZKGAQPWBL-LLVKDONJSA-N 237.299 1.525 0 40 BDAB C/C=C/C(=O)OCC(=O)Nc1ccccc1OC 3390174 OQHPDQDTUMDKLC-ZZXKWVIFSA-N 249.266 1.753 0 40 BDAB CCCC(=O)NCCN1CCc2ccccc2C1 45076641 YAKKWLGKTYKQQC-UHFFFAOYSA-N 246.354 1.961 0 40 BDAB COC(=O)[C@@H]1SCCN1C(=O)OC(C)(C)C 2546983 KHTZFUJPNHKSFR-ZETCQYMHSA-N 247.316 1.469 0 40 BDAB O=C(O)CCC(=O)c1ccc2c(c1)CC(=O)N2 19265285 BRZTWNNOEKBGMW-UHFFFAOYSA-N 233.223 1.229 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccccc1CO 22016420 CDHOAOQDJIRVSM-LBPRGKRZSA-N 235.283 1.321 0 40 BDAB CC[C@@H](C)[C@H](N)CN1CCSCC1 20257452 DXYMWDCYWUJHRU-NXEZZACHSA-N 202.367 1.409 0 40 BDAB NC[C@@H](CC(=O)N1CCCCC1)c1ccco1 62702218 SPFITKNSTBTZNS-LLVKDONJSA-N 236.315 1.725 0 40 BDAB CCN1C(=O)[C@H]2Cc3ccccc3CN2C1=S 5471740 QBDOJOJBVPKLHX-LLVKDONJSA-N 246.335 1.560 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)c1ccco1 16430166 OGKWHCOSQJHOIA-BDAKNGLRSA-N 209.245 1.313 0 40 BDAB O=C(O)[C@H](c1ccccc1F)n1ccnc1 82116514 JLODCLJQLYCREQ-JTQLQIEISA-N 220.203 1.696 0 40 BDAB Cc1cc(CN[C@H](C)[C@@H](C)n2cccn2)no1 71882143 VFEPETGPTWDOIG-GHMZBOCLSA-N 234.303 1.919 0 40 BDAB CCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O 8582506 WWWLRHBPNGQELC-UHFFFAOYSA-N 246.266 1.972 0 40 BDAB C[C@H](N)[C@H]1CCCN(C(=O)c2ccoc2)C1 69725158 BVXLJWNAGBHENA-UWVGGRQHSA-N 222.288 1.479 0 40 BDAB O=[P@H](O)C[C@@H](c1ccccc1)[P@H](=O)O 18196441 MHNOFMGKCCXSFD-QMMMGPOBSA-N 234.128 1.662 0 40 BDAB C[C@H](NC(=O)N(C)C)c1ccc(N)cc1 85955926 FSJYRIMHHARDDT-QMMMGPOBSA-N 207.277 1.601 0 40 BDAB COC(=O)[C@H]1CCCN1c1ccccc1CO 22016425 CDHOAOQDJIRVSM-GFCCVEGCSA-N 235.283 1.321 0 40 BDAB O=C(O)C(F)(F)[S@](=O)c1ccccc1 20213072 CEDDORMHYGWMIV-AWEZNQCLSA-N 220.196 1.472 0 40 BDAB Cc1cnc(NC(=O)c2ccc[n+]([O-])c2)s1 22131159 DEZNLAPGIFQZRL-UHFFFAOYSA-N 235.268 1.337 0 40 BDAB CC(C)OC[C@H](O)CN1C[C@H](C)C[C@@H](C)C1 26466113 UNQYRDSDDCNSAO-JHJVBQTASA-N 229.364 1.750 0 40 BDAB Cc1cc(N2CC[C@@H](C(=O)O)C2)nc(C)n1 62133126 LRANHKLTPOULKJ-SECBINFHSA-N 221.260 1.004 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)CC(C)(C)C 42512000 DPGAEULAINRIOP-SNVBAGLBSA-N 223.320 1.824 0 40 BDAB O=C1CC[C@@]2(CCCNC2)N1Cc1ccncc1 306141701 WEFWIQNWDNKKKP-CQSZACIVSA-N 245.326 1.326 0 40 BDAB Cn1c(=O)[nH]c2c(Br)cncc21 213650973 FRGBUQGXXZVYGU-UHFFFAOYSA-N 228.049 1.024 0 40 BDAB COC(=O)C[C@H]1CC[C@@]2(C)OC(=O)C[C@@]12C 217634852 ZJUDFWZZVCJZJC-JFUSQASVSA-N 226.272 1.671 0 40 BDAB COC(=O)c1cnc(NC2CC2)c(C)c1 72222758 QGPWYFMQESDGKT-UHFFFAOYSA-N 206.245 1.751 0 40 BDAB CC1(C)C(=O)N(CC(=O)O)c2ccccc21 32917953 NAOPHBGLLPBVLR-UHFFFAOYSA-N 219.240 1.395 0 40 BDAB CC1(C)CN(C(=O)NCCCF)CC(C)(C)O1 188215851 UFYKXOXKTKFBNZ-UHFFFAOYSA-N 246.326 1.945 0 40 BDAB O=C(CSCCO)Nc1ccccc1F 35102155 RSVGXYGKHBNWAF-UHFFFAOYSA-N 229.276 1.490 0 40 BDAB CCOC(=O)[C@H](N)[C@@](C)(CC)N1CCCC1 72210578 BJAFAAUYHPMRIT-CMPLNLGQSA-N 228.336 1.141 0 40 BDAB Cc1cc(N2CCC[C@@H](C)[C@H]2CO)nc(C)n1 521398604 UCGPWIILJIHEJW-BXKDBHETSA-N 235.331 1.691 0 40 BDAB CC(=O)N1C[C@]2(C)[C@@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3 216292463 NSPMPDHJHHKHFR-OJAKKHQRSA-N 237.299 1.498 0 40 BDAB C1CCN([C@@]23CNC[C@]24CCC[C@H]43)CC1 216531354 IWXSHYOAUPKULC-FRRDWIJNSA-N 206.333 1.614 0 40 BDAB COc1cccc(-n2cc(C=O)nn2)c1 72179761 AADSLEFBRAGBPS-UHFFFAOYSA-N 203.201 1.088 0 40 BDAB O=C(NC[C@@](O)(c1ccco1)C1CC1)C1CC1 75154843 PQCAVAZSRGOGOP-ZDUSSCGKSA-N 235.283 1.403 0 40 BDAB CN(C)C(=O)[C@@H]1C[C@H](O)c2cc(F)ccc2O1 72220796 FACDZWGGGWMJJI-ONGXEEELSA-N 239.246 1.098 0 40 BDAB CCOC(=O)C(=O)c1cccc(F)c1F 75865266 HFEMEGXQQOWVID-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB COc1ccc([C@H]2CC(=O)CCN2)cc1 41213427 KAHPTOIPDYIODH-GFCCVEGCSA-N 205.257 1.689 0 40 BDAB O=C(O)C(F)(F)[S@@](=O)c1cccs1 88099769 FZCTYYUFUYHTKJ-CYBMUJFWSA-N 226.225 1.533 0 40 BDAB Cc1cccc(OCCN2CCCNCC2)c1C 41302309 AXZPCEFFDQINKM-UHFFFAOYSA-N 248.370 1.978 0 40 BDAB C[C@@H](c1nccs1)N1CCC[C@H](CO)C1 43220359 VLGMOLAFUBVKKH-UWVGGRQHSA-N 226.345 1.908 0 40 BDAB COc1cc(CO[C@@H]2CCNC2)cc(OC)c1 42783005 SFHZQLBMPWMVQB-LLVKDONJSA-N 237.299 1.582 0 40 BDAB COCc1c(C(=O)O)nn(C)c1Br 225807870 AQBLOGVJDJSKGH-UHFFFAOYSA-N 249.064 1.027 0 40 BDAB O=C1[C@H]2CNC[C@H]2CN1Cc1cccc(F)c1 96245386 YCURCMPDXAEFOD-JQWIXIFHSA-N 234.274 1.004 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1cccc(N)c1 96524827 SXINRXGUKVZZGX-KWQFWETISA-N 242.344 1.092 0 40 BDAB Cc1ccccc1[C@H](N)[C@H](C)S(C)(=O)=O 96524793 SUJCGQFFOZYVNE-GXSJLCMTSA-N 227.329 1.428 0 40 BDAB O=C1c2cccc(F)c2CN1CC1CCNCC1 98213953 WYWVVDQAUCROJH-UHFFFAOYSA-N 248.301 1.781 0 40 BDAB CCc1cnc(CN(C)[C@@H](C)C(N)=O)s1 96448001 UGKATSVCNWGGFS-ZETCQYMHSA-N 227.333 1.011 0 40 BDAB CC(C)N[C@@H]1CCc2[nH]c(=O)ccc2C1 96067553 PNGZMYLFBYXLCF-SNVBAGLBSA-N 206.289 1.230 0 40 BDAB CCOCCn1cnc(C(=O)OCC)c1C 96524046 QNJHQEOULOOWMK-UHFFFAOYSA-N 226.276 1.405 0 40 BDAB COc1cc(Cl)ccc1CN1CC[C@@H](N)C1 96523484 MOFCVFDATAQPJX-LLVKDONJSA-N 240.734 1.882 0 40 BDAB CC(C)n1nccc1CNCCCN(C)C 256051247 IJRIVPFHKUSGAA-UHFFFAOYSA-N 224.352 1.505 0 40 BDAB C1CCN([C@]23CNC[C@@]24CCC[C@H]43)CC1 252486345 IWXSHYOAUPKULC-UPJWGTAASA-N 206.333 1.614 0 40 BDAB Cc1cc2cnc(C)n2c([C@H]2CCCNC2)n1 585261109 SELAIUUHCANWSW-NSHDSACASA-N 230.315 1.813 0 40 BDAB CCOC(=O)CC(=O)COC(C)(C)C 36438651 CVEFXRBXZIGLMA-UHFFFAOYSA-N 202.250 1.324 0 40 BDAB in-vitro CCC[C@H](N)C(=O)N(CC)C1CCCC1 36873296 QFEPATYFSLBDGA-NSHDSACASA-N 212.337 1.905 0 40 BDAB N=C(NC[C@H]1Cc2ccccc2O1)NC1CC1 52042724 WENJKVJKFAYUJV-LLVKDONJSA-N 231.299 1.266 0 40 BDAB NC(=O)N1C(=O)Cc2cc(-c3ccco3)ccc21 96190987 XCIGRWWWOQUBQO-UHFFFAOYSA-N 242.234 1.914 0 40 BDAB Brc1ccc([C@@H]2CNCCO2)nc1 96894374 RZIWBGHCXXIWNP-VIFPVBQESA-N 243.104 1.505 0 40 BDAB CCCCCOCC(=O)N(C)[C@@H](C)C(=O)O 89953462 IPAJFSWVLMZVTJ-VIFPVBQESA-N 231.292 1.125 0 40 BDAB CCOC(CN1CCS[C@@H](C)C1)OCC 97094924 KTPPETSWWDNALP-JTQLQIEISA-N 233.377 1.823 0 40 BDAB O=C(Cn1ccnc1)Nc1ccc(Cl)cn1 5387507 FFPUVDGBBHRXHL-UHFFFAOYSA-N 236.662 1.570 0 40 BDAB NNc1cccc(-c2nc(C3CC3)no2)n1 1888987354 JXZHJNOOQFEMFF-UHFFFAOYSA-N 217.232 1.295 0 40 BDAB Cc1csc(=NCc2ccncc2)n1C 363644149 MQJIOIRHGOPRPJ-UHFFFAOYSA-N 219.313 1.891 0 40 BDAB OCC1(CO)CCCc2cc(Cl)ccc21 584613701 FCJQTMQPGXXCLO-UHFFFAOYSA-N 226.703 1.899 0 40 BDAB CC(C)NC(=O)c1ccc(N2CCCC2=O)cc1 5392354 MGAYWQXGUUCLBP-UHFFFAOYSA-N 246.310 1.952 0 40 BDAB COc1ccc(-n2cnc3[nH]ncc3c2=O)cc1 5479024 RVDSMHSFNCYHJY-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB C[C@H]1Cn2c(nc3ccccc32)NC1=O 5503588 WGEDKBYCFLUIEM-ZETCQYMHSA-N 201.229 1.625 0 40 BDAB CCCC[C@H]1C(=O)N=C(S)N(C)C1=O 5554543 GYAQXINQSJDJPH-LURJTMIESA-N 214.290 1.077 0 40 BDAB CCOc1nc(OCC)c2[nH]cnc2n1 13284925 ULKSPUWPWKASIW-UHFFFAOYSA-N 208.221 1.150 0 40 BDAB C[C@H](NN)c1ccc(Br)o1 161781497 AZVKIZUCQXPNCM-BYPYZUCNSA-N 205.055 1.566 0 40 BDAB Cc1nc(N)cc([C@]2(C)CCCNC2)n1 205684573 ZWOUAAHVUGKCFS-LLVKDONJSA-N 206.293 1.008 0 40 BDAB Cn1nccc1C(=O)N1CCCCCC1 2737538 QSDLOZQAALQARV-UHFFFAOYSA-N 207.277 1.436 0 40 BDAB O=C(O)CCCNC(=O)c1ccsc1 12504849 KQOPIDYJJRHATP-UHFFFAOYSA-N 213.258 1.343 0 40 BDAB in-vitro NCc1cn2cc(Br)ccc2n1 19765368 SWDDNRAKHXZZJV-UHFFFAOYSA-N 226.077 1.556 0 40 BDAB in-vitro Cc1cnc(C(=O)OCC(=O)C(C)(C)C)cn1 3217333 FEOKSIJTMMOOTM-UHFFFAOYSA-N 236.271 1.557 0 40 BDAB O=C(O)c1ccc(NC(=O)c2cnco2)cc1 217692339 SFYAFGSKHDIRJM-UHFFFAOYSA-N 232.195 1.625 0 40 BDAB O=C1OCC[C@H]1N1CCc2sccc2C1 28174228 GUZXYDWVRNSTCG-SECBINFHSA-N 223.297 1.422 0 40 BDAB O=C(C1CCC1)N1CC[C@@H](Oc2ccccn2)C1 238972256 ZNEHZLMPQXPGDX-GFCCVEGCSA-N 246.310 1.861 0 40 BDAB COC(C)(C)C(=O)Nc1ccc(C(C)=O)cn1 179119152 XCLOMQPERCGOBO-UHFFFAOYSA-N 236.271 1.648 0 40 BDAB CC(=O)N1C[C@H]2c3ccccc3[C@H](N(C)C)[C@H]2C1 2055751153 NCRUQNNDNBSWOA-KKUMJFAQSA-N 244.338 1.865 0 40 BDAB Cc1cc(C)n(CC2(O)CCOCC2)n1 276544952 DQIMRRLFHGDZHK-UHFFFAOYSA-N 210.277 1.041 0 40 BDAB CCOC(=O)/C=C1/Nc2ccccc2OC1=O 100218163 JXNWQTNYOLHESU-VQHVLOKHSA-N 233.223 1.465 0 40 BDAB COCc1ccc(C(=O)N[C@H](C)COC)cc1 40460876 ZRYGOGYPPYYDOP-SNVBAGLBSA-N 237.299 1.598 0 40 BDAB CCN1CCC[C@@H](NCc2c(C)n[nH]c2C)C1 40502710 QASRDVHKPMPVTB-GFCCVEGCSA-N 236.363 1.600 0 40 BDAB COc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 494194 XWAWBHSLAXRYRN-LLVKDONJSA-N 249.266 1.384 0 40 BDAB CCNC(=O)c1ccc(Cn2cncn2)cc1 33171296 CBZJSJVOGRSYOH-UHFFFAOYSA-N 230.271 1.076 0 40 BDAB COC[C@@H](C)Nc1ccc2c(c1)OCO2 53172365 OBOGWTBOEBUIAN-MRVPVSSYSA-N 209.245 1.862 0 40 BDAB O=C(N[C@H](C(=O)O)c1ccccc1)c1ccoc1 22145824 YIJGOMNGXUWPBP-NSHDSACASA-N 245.234 1.835 0 40 BDAB CN(C)c1snnc1C(=O)Nc1ccccc1 1416873 KKDAQVDRWDOXCM-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB CP1(=O)CC(=O)CCCCC(=O)C1 1568145 OOHLASAKLKPPJE-UHFFFAOYSA-N 202.190 1.692 0 40 BDAB CSC(=O)N1CCN(C(=O)SC)CC1 1689566 VAGTZEFOLGPNIR-UHFFFAOYSA-N 234.346 1.570 0 40 BDAB CCn1ncc2c(C(=O)OC)cc(C)nc21 12397139 XLRSRIOBZPSMRO-UHFFFAOYSA-N 219.244 1.546 0 40 BDAB CCOC(=O)Cc1c(C)nc2cc(C)nn2c1O 104094606 UKQWFJNTOVBSRM-UHFFFAOYSA-N 249.270 1.157 0 40 BDAB CCOC(=O)[C@H](N)c1ccccc1Cl 37459955 OGWSHNSYESVWSC-SECBINFHSA-N 213.664 1.903 0 40 BDAB Cc1ccc(C)c(C[C@@H](C(=O)O)N(C)C)c1 57514080 YEIMSJDCPQKYOJ-LBPRGKRZSA-N 221.300 1.861 0 40 BDAB CC/C=C(\C)C(=O)NC1CCN(C(C)=O)CC1 47667563 CVYKHLVVQAILJE-BJMVGYQFSA-N 238.331 1.470 0 40 BDAB COC(=O)c1cc(CN2CCCC2)on1 24547683 YIWUDVCQTKIBAX-UHFFFAOYSA-N 210.233 1.057 0 40 BDAB in-vitro COC(=O)C(=O)CC(=O)c1cc(C)ccc1O 106121720 FMFJPQIFXVTJHG-UHFFFAOYSA-N 236.223 1.016 0 40 BDAB COCCn1c(C(=O)O)cc2ccc(OC)cc21 43830499 CUGSNCKAUWADRN-UHFFFAOYSA-N 249.266 1.995 0 40 BDAB O=C(NC[C@H]1CO1)[C@@H]1C[C@@H]1c1ccccc1 109688891 PDXKWUVLPMSSRR-QJPTWQEYSA-N 217.268 1.305 0 40 BDAB COc1cc(CNC(=O)c2cc(C)on2)ccn1 44406146 APJWPYWKFZRNTN-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB Cc1ccc(C)c(C(=O)N2CC[C@H](C(=O)O)C2)c1 62117479 CJYVZJJJZCXJRT-NSHDSACASA-N 247.294 1.850 0 40 BDAB Nc1cnccc1OCCc1ccccn1 20519444 QPDYFVFDZMMYCL-UHFFFAOYSA-N 215.256 1.680 0 40 BDAB CCO[C@@H](C)C(=O)Nc1cccc2cn[nH]c12 58355858 MPUXRZVZGUSFFB-QMMMGPOBSA-N 233.271 1.926 0 40 BDAB O=C(COCC1CC1)N=c1[nH]c2ccccc2[nH]1 58391255 SYCBPHYPTNNAKP-UHFFFAOYSA-N 245.282 1.350 0 40 BDAB Cc1ccc2c(c1)[C@]1(C)O[C@@H](C=C[C@H]1O)O2 104236841 DYPPSDWPSLYOFZ-AGIUHOORSA-N 218.252 1.876 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)C1CC1)C(=O)OC 58846676 ZTTPMVKZFWSXLS-IONNQARKSA-N 213.277 1.100 0 40 BDAB O=C(NCCc1cccnc1)Nc1nncs1 48465745 DOKWKKMGJLMLKE-UHFFFAOYSA-N 249.299 1.297 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NC(C)(C)C(C)(C)C(=O)O 83643862 LFBPYQQWKUKPCS-SFYZADRCSA-N 227.304 1.648 0 40 BDAB CCc1ccc(-n2nnc3c(=O)[nH]cnc32)cc1 19723842 VDTDVHPDPWGISL-UHFFFAOYSA-N 241.254 1.066 0 40 BDAB CCS(=O)(=O)c1ccc(F)c(F)c1 15443073 YSKPJNBCDJOHGJ-UHFFFAOYSA-N 206.213 1.758 0 40 BDAB Cc1nn(C)c(C)c1[C@@H](C)NC(=O)N1CCC1 67722008 OSRSGHOGUMUMRZ-MRVPVSSYSA-N 236.319 1.513 0 40 BDAB COc1ccnc(N[C@H](C)[C@H](C)n2cccn2)n1 69376094 VMJGZSNLXPQEHI-ZJUUUORDSA-N 247.302 1.743 0 40 BDAB C[C@H]1CC(=O)NCCN1c1nc2ccccc2o1 71889419 PDHXGMCAHBGHIC-VIFPVBQESA-N 245.282 1.543 0 40 BDAB O=C(C1CCC(F)(F)CC1)N1CCCO1 97083467 PBKILOCMXKRMGP-UHFFFAOYSA-N 219.231 1.976 0 40 BDAB COC(=O)c1ccnc(NC(=O)CC(C)C)c1 72284933 OYUCLTUBBLOYLV-UHFFFAOYSA-N 236.271 1.853 0 40 BDAB C[C@@H]1CN(Cc2cc[nH]n2)C(C)(C)CO1 97139441 BGTIJYKFQVTWSY-SECBINFHSA-N 209.293 1.409 0 40 BDAB CS(=O)(=O)Nc1cc(Cl)c(Cl)cn1 97164230 WTZKPUNEMFEQMT-UHFFFAOYSA-N 241.099 1.760 0 40 BDAB Ic1ccnc2c1CCN2 95774404 LQSFKEUROBLIKC-UHFFFAOYSA-N 246.051 1.654 0 40 BDAB Cc1nc(CN)ccc1Br 95830238 QTQOJGIWUUJCAB-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB C[C@@H](N)C(=O)Nc1cc(C(F)(F)F)ccc1O 95967070 UZHKFFZDXDGOSY-RXMQYKEDSA-N 248.204 1.697 0 40 BDAB CNC(=O)c1cccc(NC2CC=CC2)n1 95965837 SHBAMQAPRHRRFN-UHFFFAOYSA-N 217.272 1.572 0 40 BDAB CCSc1cncc(N2CCC(O)CC2)n1 95957179 MKBKYLIAOWKOTH-UHFFFAOYSA-N 239.344 1.550 0 40 BDAB Cc1cc(NC(=O)C2(C(=O)O)CC2)ccn1 86114218 OAZNNWXXNNDJOU-UHFFFAOYSA-N 220.228 1.193 0 40 BDAB in-vitro c1ccc(OC[C@]23CCCO[C@@H]2CCNC3)nc1 306124162 BHZQARMEHHZSCO-TZMCWYRMSA-N 248.326 1.619 0 40 BDAB Cc1noc(C)c1COn1nnc2ccccc21 89532388 ZJSLHCVQPSWMJA-UHFFFAOYSA-N 244.254 1.665 0 40 BDAB Cc1nnc2ccc(NC3CC=CC3)nn12 89740957 XXIYUTVDIUBCRN-UHFFFAOYSA-N 215.260 1.563 0 40 BDAB CN(C)c1cc(N)ncc1Br 75625864 KWQUOMOSGQWJLX-UHFFFAOYSA-N 216.082 1.492 0 40 BDAB COC(=O)c1nc2ccc(N)cc2s1 75852246 ZPZRTPUGIYGNID-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB COCCOC(=O)c1cc(N)ccc1OC 20155984 SXGQUMXVLLYGPX-UHFFFAOYSA-N 225.244 1.081 0 40 BDAB O=C(NCCCn1cccn1)c1ccccc1F 27928388 IRDNGPCTHKQMFA-UHFFFAOYSA-N 247.273 1.842 0 40 BDAB CCOC(=O)[C@@H]1CCN1CCc1ccccc1 62710202 GDRGIKSJUYPJBA-ZDUSSCGKSA-N 233.311 1.867 0 40 BDAB Cc1ccsc1[C@@H]1CNC[C@H]1C(=O)O 409422291 DVMCGRITXFJBPO-HTQZYQBOSA-N 211.286 1.444 0 40 BDAB COC12CC(I)(C1)C2 34146407 WNEFWCPKUYOFHZ-UHFFFAOYSA-N 224.041 1.743 0 40 BDAB C[C@H]1CCC[C@H](C)N1C(=O)CNC1CC1 37395124 OXJYYZCBPIFBGU-UWVGGRQHSA-N 210.321 1.528 0 40 BDAB Cc1ccc(OCCS(=O)(=O)O)cc1 72242357 LBURPYDVAJQKOQ-UHFFFAOYSA-N 216.258 1.262 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(OC)cc1 217670354 YJRBAAJTLOQLSQ-OLZOCXBDSA-N 249.310 1.513 0 40 BDAB CCOc1cc(OC)c(C(=O)O)s1 39099180 AOEHRZAZFQLYIJ-UHFFFAOYSA-N 202.231 1.854 0 40 BDAB C[C@@H](C1CC1)N(C(=O)[C@H]1CCC(=O)N1)C1CC1 78555034 HOZLWKHHMUQCHZ-GZMMTYOYSA-N 236.315 1.055 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@@H]2N)cc1 216434909 SQPBLMCZKBMQOF-NEPJUHHUSA-N 206.289 1.052 0 40 BDAB c1cnc(Nc2cncc([C@@H]3CCCN3)n2)cn1 72376508 QJNQHPALLZZBKQ-VIFPVBQESA-N 242.286 1.435 0 40 BDAB N=C(NCc1ccccc1)N1CCOCC1 39119338 GKBSQLLREMPLCP-UHFFFAOYSA-N 219.288 1.043 0 40 BDAB C[C@@H]1CN(c2ccc(N)cc2N)C[C@@H](C)O1 216765752 GCXPOMYDAJJSAB-RKDXNWHRSA-N 221.304 1.465 0 40 BDAB CCOc1cccc2c1NC[C@H](CN)[C@H]2O 217538189 XRPXBHTXPHARQS-QPUJVOFHSA-N 222.288 1.119 0 40 BDAB CN(C)Cc1noc(-c2ccccc2C(=O)O)n1 78401111 DYEMUZJCGUGSBB-UHFFFAOYSA-N 247.254 1.496 0 40 BDAB CCCCCCNC[C@@H](C)C(=O)OC 47219168 HRHBAJGPYRKATQ-SNVBAGLBSA-N 201.310 1.965 0 40 BDAB O=Cc1cc(N2CCOCC2=O)ccc1Cl 228956870 HDDUPZPHAOWESP-UHFFFAOYSA-N 239.658 1.516 0 40 BDAB CN(c1ccc2ccccc2n1)[C@@H]1COC[C@H]1O 286455710 UOIFKYYLIHOWNV-CHWSQXEVSA-N 244.294 1.431 0 40 BDAB Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CC[C@H](O)C1 85379998 AKEBNCWFZKYSTH-FPMFFAJLSA-N 245.322 1.692 0 40 BDAB O=C(/C=C/c1ccco1)NCC1(O)CCCC1 49522190 HHPWCOKHDFHKQT-AATRIKPKSA-N 235.283 1.714 0 40 BDAB NC1CCN(c2cc(-c3cccnc3)n[nH]2)CC1 229642651 HPWUZFACWLFMSV-UHFFFAOYSA-N 243.314 1.399 0 40 BDAB CCS[C@@H]1CC[C@@H](N(C)S(C)(=O)=O)C1 84811807 VAKMPKBEVNHFTQ-RKDXNWHRSA-N 237.390 1.552 0 40 BDAB CCOc1cc(C(=O)NCC(F)(F)F)ncn1 225531852 SOBAUQOQKZFUMM-UHFFFAOYSA-N 249.192 1.167 0 40 BDAB c1ccc(-n2cccc2CN2CCNCC2)cc1 225309908 CZRRGUWRJJRAEH-UHFFFAOYSA-N 241.338 1.883 0 40 BDAB Cc1nc(OCC2CCC2)cc(C(=O)O)n1 96524173 NKHMQUNLDBGGLS-UHFFFAOYSA-N 222.244 1.662 0 40 BDAB COc1ccsc1S(=O)(=O)N1CCCC1 98020235 DCSJZBLCFNEKBH-UHFFFAOYSA-N 247.341 1.541 0 40 BDAB CCCn1ncc(Br)c1C(=O)OC 233407413 MTFJFAFQMRBBAT-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)c3cccnc3)C[C@H]2O1 96046238 DCXNLJBAKNOGIL-NTZNESFSSA-N 246.310 1.721 0 40 BDAB O=c1[nH]cnc2c1[C@@H](c1ccc(Cl)cc1)CN2 96517543 RLZWNUJLHKWKCW-SECBINFHSA-N 247.685 1.981 0 40 BDAB O=Cc1ccc(F)cc1CN1CCOCC1 95738676 NMNRLQRZQJCTHZ-UHFFFAOYSA-N 223.247 1.470 0 40 BDAB c1ccc2c(C[C@H]3CNCCN3)c[nH]c2c1 95642271 ODKQLQNWOTWGKY-NSHDSACASA-N 215.300 1.272 0 40 BDAB CC[C@H](C)[C@H](NC(=O)/C=C(\C)C1CC1)C(=O)O 270083778 VSWHBPRBJSYMMN-QHCUEVAUSA-N 239.315 1.958 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CF)C[C@@H]1C(=O)O 953062961 MVEKXJPZLJTLTK-JGVFFNPUSA-N 247.266 1.666 0 40 BDAB CC[C@](C)(N)c1nc(O)cc(C(F)(F)F)n1 70948744 NHBXFGCTPLXUPX-QMMMGPOBSA-N 235.209 1.785 0 40 BDAB O=C1CC(C2CC2)=NN1C1CCSCC1 887293035 PIPYKVKGNGRFFE-UHFFFAOYSA-N 224.329 1.880 0 40 BDAB C/C=C/C=C(\C)C(=O)N[C@@H](CO)[C@](C)(O)CC 49601597 PHCDULUANYZTRK-SITFWOQNSA-N 241.331 1.147 0 40 BDAB biogenic,in-vitro CN(C1CC1)S(=O)(=O)c1ccc(N)cc1 37080533 UZCSDFNQKQIYPQ-UHFFFAOYSA-N 226.301 1.052 0 40 BDAB in-vitro C[C@@H](OCCN)OCCOCc1ccccc1 85483182 ZCTMEQORIJWGOM-LBPRGKRZSA-N 239.315 1.541 0 40 BDAB in-vitro CCC(CC)CNC1(CO)CCOCC1 96493567 JNUVBVVPGLDGDM-UHFFFAOYSA-N 215.337 1.554 0 40 BDAB O=C(OCc1ccccc1)N1CC[C@@]2(O)C[C@@H]2C1 100445384 XIEWEXJALWYBQM-TZMCWYRMSA-N 247.294 1.780 0 40 BDAB NCCCNc1nncc2ccccc12 35663595 KUHYUWXNEQOXJD-UHFFFAOYSA-N 202.261 1.391 0 40 BDAB CCOC(=O)[C@@H](CCN(CC)CC)C(C)=O 5848135 ZQQHBSPNJHQAKU-NSHDSACASA-N 229.320 1.487 0 40 BDAB C[C@@H]1Nc2c(cccc2C(=O)O)N[C@@H]1C 12357152 DNUXGRUMNHZRSV-RQJHMYQMSA-N 206.245 1.999 0 40 BDAB CN1COc2c(nc(-c3ccccc3)[nH]c2=O)C1 17380858 FRIZZTAZAYPNBB-UHFFFAOYSA-N 243.266 1.219 0 40 BDAB CCN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O 19526721 TYCPPOATBPPKTI-GFCCVEGCSA-N 236.246 1.613 0 40 BDAB Cn1c(CCN)nnc1SCc1ccccc1 5000668 OKQXZAKJKZBJLQ-UHFFFAOYSA-N 248.355 1.609 0 40 BDAB Cn1cccc1CN[C@@H]1c2ccccc2C[C@@H]1O 95409665 NHUWSKOLNMMLEN-LSDHHAIUSA-N 242.322 1.773 0 40 BDAB CC1(C)O[C@@H]1C(=O)C1=NNC[C@@H]1c1ccccc1 1323394 VUDDKNOVTXABKM-ZWNOBZJWSA-N 244.294 1.476 0 40 BDAB Cc1nn(Cc2ccccn2)c(=O)n1C1CC1 585652218 XXNTXBLCLZMPDR-UHFFFAOYSA-N 230.271 1.131 0 40 BDAB NC(=O)c1ccc(OCC(F)(F)F)nc1 78052 MAPFIQNZBPLDIX-UHFFFAOYSA-N 220.150 1.122 0 40 BDAB Cn1nccc1/C=C/C(=O)Nc1cccnc1 32796260 CIZQHCXFTTXIKN-SNAWJCMRSA-N 228.255 1.467 0 40 BDAB Cc1n[nH]c(SCc2ccnc(N)c2)n1 52756585 PYELCPCEGBFLIB-UHFFFAOYSA-N 221.289 1.383 0 40 BDAB CCN(Cc1cccc(F)c1)C(=O)COC 52851073 SYEHPAFAFLRIHT-UHFFFAOYSA-N 225.263 1.821 0 40 BDAB CCc1ncsc1C(=O)Nc1cnccn1 97146126 NYVUBTQLWTXEPA-UHFFFAOYSA-N 234.284 1.748 0 40 BDAB COc1ccnc(N(C[C@@H]2CCOC2)C2CC2)n1 97145533 QTANULKYVOZFNF-JTQLQIEISA-N 249.314 1.491 0 40 BDAB CSc1ncc(SC)c(N2CC2)n1 1685266 DLBSBSBKCSBBJV-UHFFFAOYSA-N 213.331 1.740 0 40 BDAB CCOC(=O)CCC(=O)N1CCCCC1 1688025 SVQZMBAVFGMEKB-UHFFFAOYSA-N 213.277 1.342 0 40 BDAB CCCCSc1nnc(-c2ccncc2)n1N 1789692 CGMHMYHAFFPMMI-UHFFFAOYSA-N 249.343 1.946 0 40 BDAB CN1CCC(N(C)C[C@H](N)c2ccccc2)CC1 22212996 SSBICFQKMDXFBD-HNNXBMFYSA-N 247.386 1.712 0 40 BDAB N[C@@H](C(=O)O)c1csc2ccccc12 3677201 HRMLMRIORGNUSV-SECBINFHSA-N 207.254 1.986 0 40 BDAB CC[C@@H](C)N(CC(=O)O)C(=O)c1cccnc1 37589350 NCAZAMJXFCYXPY-SECBINFHSA-N 236.271 1.407 0 40 BDAB COCCn1c(C(C)C)n[nH]c1=S 4993903 VVVQHTUYVUGBHD-UHFFFAOYSA-N 201.295 1.710 0 40 BDAB COc1c(O)cc2cc(C)oc(=O)c2c1O 6070234 LREZRXWUEZCZRU-UHFFFAOYSA-N 222.196 1.521 0 40 BDAB biogenic,in-vitro CC[C@@H](C)NC(=O)C(=O)NCCC(C)C 6791151 JEIGSSRKJAPZBJ-SECBINFHSA-N 214.309 1.063 0 40 BDAB CNC(=O)c1ccc(N2CCCC2)cc1 7383453 PYVLFHXXJCVTSP-UHFFFAOYSA-N 204.273 1.646 0 40 BDAB CCCN1C(=O)[C@@H](NC(C)=O)c2ccccc21 100172287 KQQZSYBNSQPKFA-LBPRGKRZSA-N 232.283 1.620 0 40 BDAB O=C(NCCc1cccnc1)c1ccccn1 23874700 YZBXVPIVWTUPAZ-UHFFFAOYSA-N 227.267 1.449 0 40 BDAB OCC1CCN(Cc2ccsc2)CC1 50104787 OSDZUHZXDXBTNC-UHFFFAOYSA-N 211.330 1.952 0 40 BDAB CCOCCOCC[C@H]1CCCCN1 34972570 HOSVEFZOGPJNTK-LLVKDONJSA-N 201.310 1.572 0 40 BDAB Cc1noc(C)c1CN[C@@H](C)Cn1cccn1 35276511 VGDQQXATPQIPQE-VIFPVBQESA-N 234.303 1.666 0 40 BDAB O=C1CC(O)=NC(Nc2ccc(C(=O)O)cc2)=N1 55134791 KJHMOQFNHKRFMO-UHFFFAOYSA-N 247.210 1.040 0 40 BDAB NCCc1c[nH]c2c(C(=O)O)cccc12 44396853 MYBUOXUYPOBGEW-UHFFFAOYSA-N 204.229 1.367 0 40 BDAB Cc1nc(CNC(=O)c2ccccc2C)no1 107728498 SXEFNVWMUSDLPR-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB O=C(Nc1ccccn1)C1CCOCC1 58293589 CSTFRHJOHBEXID-UHFFFAOYSA-N 206.245 1.447 0 40 BDAB CCCCN(C)Cn1ncn(C)c1=S 3309095 UUXLSYYDNZUWNM-UHFFFAOYSA-N 214.338 1.640 0 40 BDAB Cc1ccc(-c2noc(CCC(N)=O)n2)cc1 2356610 PQMSUELGQATRIZ-UHFFFAOYSA-N 231.255 1.463 0 40 BDAB CCC(=O)NCCCN1CCC(C)CC1 61553650 CXKOFQCZJDUWLV-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)c1cnn(C)c1 36734182 OZLZMZWRGAYCEW-UHFFFAOYSA-N 219.248 1.012 0 40 BDAB NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2 36897168 LTMCNIOAUBGLNJ-QMMMGPOBSA-N 229.663 1.103 0 40 BDAB in-vitro COC[C@H](C)NC[C@@H](O)c1ccccc1 2655092 NWHJPIYBLRPBGE-CMPLNLGQSA-N 209.289 1.345 0 40 BDAB O=c1nc2n3ccsc3ncc-2s1 3893722 XJAKJBBAATWGLC-UHFFFAOYSA-N 209.255 1.317 0 40 BDAB C[C@H]1CCCN(C(=O)c2cnccn2)C1 6253442 YTLNJAPYVDCSPF-VIFPVBQESA-N 205.261 1.349 0 40 BDAB CCN(CC)C(=O)c1cccc(C(=O)N(C)C)c1 65495500 GZBFTEAOMHTYDB-UHFFFAOYSA-N 248.326 1.870 0 40 BDAB CCOC(=O)c1c(C)nc2c(N)cccn12 14007464 RWPAXRHWORQNQS-UHFFFAOYSA-N 219.244 1.402 0 40 BDAB CCCCCNC(=O)C(=O)NCC(C)C 4616744 DBLOMZBAJKNROE-UHFFFAOYSA-N 214.309 1.065 0 40 BDAB COCCOCCOc1ccc(Cl)cc1N 14629325 GNCPRHLZFUCBAV-UHFFFAOYSA-N 245.706 1.964 0 40 BDAB CC(=O)Nc1c(C(=O)O)[nH]c2ccc(F)cc12 4712907 WSYULBACYOKFNI-UHFFFAOYSA-N 236.202 1.964 0 40 BDAB CCOC(=O)c1ncccc1NC(C)=O 5796818 HKQAUJDADXFCRQ-UHFFFAOYSA-N 208.217 1.217 0 40 BDAB CC(C)CNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 5907877 TWKDXCVAKKUTGH-UWVGGRQHSA-N 225.288 1.426 0 40 BDAB CC(=O)NC[C@H]1CCCN(CC(C)C)C1 67412829 AKOFIUIWCSTBIF-GFCCVEGCSA-N 212.337 1.491 0 40 BDAB NC(=O)CN1CC=C(c2ccccc2)CC1 9451738 AFLLVHVIFBZUPS-UHFFFAOYSA-N 216.284 1.261 0 40 BDAB Nc1ccccc1CC(=O)NCc1ccco1 20155722 WPTIGQXDWHKTHU-UHFFFAOYSA-N 230.267 1.721 0 40 BDAB COc1ccc(CNC[C@@H](O)C(F)(F)F)cc1 70183826 RNAZGBBVCWWZJH-SNVBAGLBSA-N 249.232 1.708 0 40 BDAB O=C(OCCc1cn[nH]n1)C1CCCCC1 72296108 SVSLYRIWYRJKSL-UHFFFAOYSA-N 223.276 1.471 0 40 BDAB CSc1ccc(C)c(C(=O)Nc2nnn[nH]2)c1 72288570 IBCGRNGTEZMPEF-UHFFFAOYSA-N 249.299 1.482 0 40 BDAB Cc1nc(Cc2noc(C[C@@H]3C=CCC3)n2)no1 84281475 LOCBUFHXQIHJIF-SECBINFHSA-N 246.270 1.861 0 40 BDAB OCCN[C@H](CN1CCCC1)c1ccccc1 95986388 HNVJDONVDBYFIP-CQSZACIVSA-N 234.343 1.405 0 40 BDAB NS(=O)(=O)c1ccc(Cc2ccccc2)cc1 39192808 XIXRYMWTIKMPJU-UHFFFAOYSA-N 247.319 1.925 0 40 BDAB CCN(CC)CCN[C@@H]1CCCC[C@@H]1N 218856125 JMXCNWJXZWQWGU-NWDGAFQWSA-N 213.369 1.188 0 40 BDAB Cc1csc([C@@H](C)NC(=O)C[C@H](C)N)n1 70732682 YLIBRASSKSUBIX-POYBYMJQSA-N 227.333 1.366 0 40 BDAB CN(C)C(=S)Nc1ccc2ncncc2c1 33595615 CVAHNMGZNTUIFT-UHFFFAOYSA-N 232.312 1.888 0 40 BDAB CCC1=C[C@H]2C[C@@H](C(=O)OC)[C@]1(N(C)C)C2=O 73333009 RPVRFXHMIMBOLH-FWDPORAESA-N 237.299 1.015 0 40 BDAB CN(Cc1ccccc1)[C@@H]1CCCN(CCN)C1 79414494 VPGCATPJUSKIPV-OAHLLOKOSA-N 247.386 1.542 0 40 BDAB CC(C)(O)Cn1cc(Br)cn1 38054722 IOUKCMFUEJBHER-UHFFFAOYSA-N 219.082 1.417 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCc2ccc(O)cc2C1 41065237 LCKGALBTXKFHAY-TVQRCGJNSA-N 231.295 1.933 0 40 BDAB O=C(C[C@@H]1CCCO1)N1CCC[C@@H]1c1cc[nH]n1 72361422 KNOZZNBXIFUNJI-CMPLNLGQSA-N 249.314 1.642 0 40 BDAB CCN1CC[C@H](N(C)C(=O)NC2CC2)[C@H](C)C1 84779978 WWCIIVSDMPWKPD-PWSUYJOCSA-N 239.363 1.521 0 40 BDAB Cc1c(N)nnn1-c1ccc(Cl)cc1 86454109 XLCJMPQOFQHYAG-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB NCCc1nc(-c2c[nH]c3ccccc23)no1 82350860 BVLLESTXUSVUEB-UHFFFAOYSA-N 228.255 1.719 0 40 BDAB NNC[C@@H]1CCCCN1Cc1ccccc1 199533682 MSDSYWUJPBCDLA-ZDUSSCGKSA-N 219.332 1.504 0 40 BDAB O=C(NCC(F)(F)C(F)F)c1cc[nH]n1 192021674 KZAOPUCCGLUELF-UHFFFAOYSA-N 225.145 1.040 0 40 BDAB Cn1cc(C(=O)N2CCc3sccc3C2)nn1 288375412 IEXXXKWHLGVSOW-UHFFFAOYSA-N 248.311 1.075 0 40 BDAB CCN(CC1(C)CNC1)C(=O)OC(C)(C)C 199568213 XXQYUCBMAWARSJ-UHFFFAOYSA-N 228.336 1.853 0 40 BDAB Cc1cccc(C)c1-n1cnc(CO)c1 142336694 XXJULYZFZBDEIO-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB NC[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 11920024 QOLMBFOCCBCENO-QMMMGPOBSA-N 224.691 1.652 0 40 BDAB in-vitro CCc1c(C)[nH]n(-c2nc(C)cc(C)n2)c1=O 95531995 SIJZNAOZJCFLOH-UHFFFAOYSA-N 232.287 1.443 0 40 BDAB O=C(O)[C@@H]1CCN(c2cc3c(nn2)CCCC3)C1 96516123 ZFGGGBLAWPQICB-SNVBAGLBSA-N 247.298 1.266 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)C3CC=CC3)CC[C@H]2O1 96043585 OTHBXOOMOIRPDH-WCFLWFBJSA-N 235.327 1.979 0 40 BDAB COC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O 95836547 CODDLWWXJYKFQJ-LBPRGKRZSA-N 247.294 1.840 0 40 BDAB C1=CC2(CCNCC2)CC[C@@H]1N1CCOCC1 96240268 IFUDTPWKCXRDOX-CYBMUJFWSA-N 236.359 1.407 0 40 BDAB CN1CCCC[C@@H](C2CCNCC2)C1=O 257332743 XYMFVHGFUQPFGI-NSHDSACASA-N 210.321 1.245 0 40 BDAB O=C(c1cccs1)N1CC[C@@H](c2ncon2)C1 253471344 BWFDZAZMBWTSGX-MRVPVSSYSA-N 249.295 1.761 0 40 BDAB COc1ccc(C(=O)CN)cc1SC 257979368 DXCIRDMZMVHHIS-UHFFFAOYSA-N 211.286 1.559 0 40 BDAB c1coc(CN[C@@H]2CCn3nccc3C2)c1 390829969 HUPJZLKBADNCIT-SNVBAGLBSA-N 217.272 1.581 0 40 BDAB CN[C@H](COC)C(=O)c1ccc(C)cc1 575415294 JHGDCSPZKQLBOP-LLVKDONJSA-N 207.273 1.412 0 40 BDAB in-vitro CN(CCCN)CCCN(C)Cc1ccccc1 685936231 LTZGZJMNMUWVRF-UHFFFAOYSA-N 249.402 1.789 0 40 BDAB Cc1oc(C)c(C(=O)NC[C@H](C)C(=O)O)c1C 54333287 WFJKQZMDYDZPPH-LURJTMIESA-N 239.271 1.655 0 40 BDAB CNc1cc(C[C@@H]2CCN(C)C2)ncn1 72381290 MLSZMIIHIOELJP-VIFPVBQESA-N 206.293 1.013 0 40 BDAB NNc1cncc(SC(F)(F)F)n1 95918418 YEJFTXMEJVBFPT-UHFFFAOYSA-N 210.184 1.374 0 40 BDAB Cc1cc(CN(C)C[C@@H]2CCCO2)no1 42132291 LABXDELOGHQCNX-NSHDSACASA-N 210.277 1.594 0 40 BDAB CCC[C@](C)(CO)NC(=O)c1ccncc1F 97095272 PQASRSTWCSTVBY-GFCCVEGCSA-N 240.278 1.502 0 40 BDAB CCC(O)(CC)[C@H]1CCCS1(=O)=O 5498102 VWRFASWSEFZBOC-MRVPVSSYSA-N 206.307 1.115 0 40 BDAB O=C1Cc2c(Br)ccc(O)c2N1 238711043 FBHKIEZOAWZTLQ-UHFFFAOYSA-N 228.045 1.649 0 40 BDAB COc1cc(C)ccc1O[C@@H](C)C(=O)O 19405271 OQNXISSMDJEBLB-QMMMGPOBSA-N 210.229 1.856 0 40 BDAB Cc1ccc(O)c(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1 19837400 FLORTSPPDNKHLX-GHMZBOCLSA-N 249.310 1.950 0 40 BDAB Cn1cncc1-c1cncc(C[C@@H]2CCNC2)n1 205695514 NOLADVPJRWMPFE-JTQLQIEISA-N 243.314 1.029 0 40 BDAB O=C(OCc1ccccc1)N1CC[C@]2(O)C[C@H]2C1 100445388 XIEWEXJALWYBQM-JSGCOSHPSA-N 247.294 1.780 0 40 BDAB CCOC(=O)[C@H](C)CN1[C@H]2CC[C@H]1CC(O)C2 238850454 BSOUISVXDGQWDD-VWYCJHECSA-N 241.331 1.173 0 40 BDAB in-vitro O=C(Nc1cccc(F)c1)[C@@H]1CSCN1 19438057 IJNGBUOMIZJNBY-VIFPVBQESA-N 226.276 1.427 0 40 BDAB in-vitro CCS(=O)(=O)N[C@H](C)c1ccc(F)cc1 22540415 SJLZPRBGQRVVTH-MRVPVSSYSA-N 231.292 1.826 0 40 BDAB COCCNC(=O)c1ccc2ccccc2n1 2657012 VLDUHXSPYHVBFK-UHFFFAOYSA-N 230.267 1.611 0 40 BDAB C[C@H](NC(=O)Cn1ccnc1)c1ccc(F)cc1 10809609 SAYQBFBNTHVBIO-JTQLQIEISA-N 247.273 1.900 0 40 BDAB CC(C)(C)C(=O)NCCOCCn1cccn1 585150528 XZZKPYRYOXJYBO-UHFFFAOYSA-N 239.319 1.062 0 40 BDAB Cc1ccc(N=c2[nH]ccn(C)c2=O)cc1F 336563444 WCDOMHQGWHGEHY-UHFFFAOYSA-N 233.246 1.393 0 40 BDAB CC1=NNC(=O)[C@H]1Cc1cccc(C)c1 100127817 QTCCPVGNTDVCCQ-NSHDSACASA-N 202.257 1.659 0 40 BDAB in-vitro CO[C@H](C(=O)N1CC[C@H](CN)C1)c1ccccc1 50438119 AXYSJDJPWBQTDT-YPMHNXCESA-N 248.326 1.181 0 40 BDAB Cc1ccc(CC(=O)N[C@H](C)C(=O)O)cc1 20285050 UQEVEUMFUJMAOJ-SECBINFHSA-N 221.256 1.127 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1nnc2n1CCCCC2 32902601 GWSQBGUQLPJMRK-NXEZZACHSA-N 248.330 1.277 0 40 BDAB CNc1ncccc1C(=O)NCc1ccc(C)o1 53043693 DJKWQGBMNGOPRB-UHFFFAOYSA-N 245.282 1.955 0 40 BDAB Cc1ccnc(N2C[C@H]3[C@@H](C2)C3(C)C)n1 78411607 VFLFHHPMFSTSQZ-AOOOYVTPSA-N 203.289 1.877 0 40 BDAB O=C(O)CNC(=O)c1ccc2ccccc2n1 1593633 HCIAAULRYYHQQS-UHFFFAOYSA-N 230.223 1.049 0 40 BDAB NC(=O)C1C=CN(Cc2ccccc2)C=C1 1607603 PJTLVPOFZBUOEX-UHFFFAOYSA-N 214.268 1.631 0 40 BDAB Nc1cc(Cl)ccc1S(=O)(=O)O 1669667 OMQCGHBXGJBBOL-UHFFFAOYSA-N 207.638 1.169 0 40 BDAB CC[C@H](C)Sc1nnnn1C1CCOCC1 78838897 PBUQCBACQDWWNW-QMMMGPOBSA-N 242.348 1.915 0 40 BDAB CCNC(=O)[C@@H](C(=O)OC)c1ccccc1 2042243 YTAPWLACGAQJDC-JTQLQIEISA-N 221.256 1.079 0 40 BDAB COC(=O)[C@H]1CC[C@H](C(=O)O)C1(C)C 3172355 GUWTYPYGDNFFPO-RNFRBKRXSA-N 200.234 1.296 0 40 BDAB O=C(O)CCN1C(=O)CC2(CCCCC2)C1=O 4035737 HQULZAGDHNAVRX-UHFFFAOYSA-N 239.271 1.171 0 40 BDAB CN(C)C[C@H]1COc2ccccc2C1=O 4362197 OVRQFVONVIPSQQ-VIFPVBQESA-N 205.257 1.440 0 40 BDAB O=C(O)C[C@H]1CCCN1C(=O)c1cccs1 42144210 KYXOPLOAEPVDJW-MRVPVSSYSA-N 239.296 1.827 0 40 BDAB C[C@H]1O[C@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1 4862875 QZEOHVOTGGMHDI-UDZFHETQSA-N 244.294 1.476 0 40 BDAB COc1ccc(CN2CCC(C(N)=O)CC2)cc1 819566 BZQIYCWHRQFSGC-UHFFFAOYSA-N 248.326 1.393 0 40 BDAB O=S1(=O)C=C[C@H](Nc2ccc(F)cc2)C1 3076510 XAVYARGPEPGJFM-JTQLQIEISA-N 227.260 1.548 0 40 BDAB CCc1ccc(NC(=O)CN2CCCC2=O)cc1 8075928 GFOYNNRQPIBPKY-UHFFFAOYSA-N 246.310 1.810 0 40 BDAB Cc1ccc([C@H](C)NC(=O)c2ccc[nH]c2=O)o1 23306826 ZVWKBUWOBZESSC-VIFPVBQESA-N 246.266 1.767 0 40 BDAB CS(=O)(=O)Nc1cccc(C(F)(F)F)n1 97379524 WDNXKMQVIYDONO-UHFFFAOYSA-N 240.206 1.472 0 40 BDAB CC(=O)Cn1ncc(NC2CC2)c(Cl)c1=O 1386925 HOKJJNXIEPTKCA-UHFFFAOYSA-N 241.678 1.060 0 40 BDAB C[C@@H]1SCC(=O)N(c2ccc(F)cc2)C1=O 1396946 VHWUQZMTYFILSI-ZETCQYMHSA-N 239.271 1.821 0 40 BDAB Cc1cc(C)c(S(C)(=O)=O)c(OC(C)C)n1 1386119 AEAQFQRLYLCTSO-UHFFFAOYSA-N 243.328 1.889 0 40 BDAB Cc1ccc(CNCCS(C)(=O)=O)s1 37740648 RVVHAIJLFGVXAD-UHFFFAOYSA-N 233.358 1.191 0 40 BDAB COC(=O)CN(C(=O)c1ccsc1)C(C)C 47951765 AEHZWZVCFANNEB-UHFFFAOYSA-N 241.312 1.772 0 40 BDAB O=C(C[C@@H]1C=CCC1)Nc1c[nH]ccc1=O 47929656 PQWKUJXQZBKRAK-SECBINFHSA-N 218.256 1.670 0 40 BDAB Cc1ccc([C@@H]2[C@H](C(=O)O)CCC(=O)N2C)cc1 57352838 ULPNPOLCLVBSJO-DGCLKSJQSA-N 247.294 1.989 0 40 BDAB COc1ccc(C(=O)NC[C@@H]2CCCN2)cc1 53253859 LATOANUQIIHRID-NSHDSACASA-N 234.299 1.177 0 40 BDAB NC[C@@H]1CCCCN1C(=O)c1ccc(F)cc1 44541602 IODCAZGGWIKBBA-LBPRGKRZSA-N 236.290 1.779 0 40 BDAB O=S1(=O)N=C(O)c2cc(Cl)ccc21 2020482 WGKQCRDCROUYLI-UHFFFAOYSA-N 217.633 1.347 0 40 BDAB C[C@@H](NC(=O)NCc1cc[nH]n1)c1ccccn1 48253893 OQWPJFSNGABQSQ-SECBINFHSA-N 245.286 1.365 0 40 BDAB c1ccc2[nH]c(SCN3CCOCC3)nc2c1 72333578 WLSGQXWZKYYZBY-UHFFFAOYSA-N 249.339 1.945 0 40 BDAB COC(=O)[C@@H]1CCc2nnc(-c3ccco3)n21 62709414 DDYABGQXGTYPII-ZETCQYMHSA-N 233.227 1.198 0 40 BDAB Cc1cc(C)n(CCNC(=O)c2ccccc2)n1 28573882 MCAUUWCDVVVJMF-UHFFFAOYSA-N 243.310 1.930 0 40 BDAB Cc1ccc(OCCNCCC(=O)O)cc1 3311758 DKDVGAZYQOWWNB-UHFFFAOYSA-N 223.272 1.438 0 40 BDAB C[C@@H]1CN(C(=O)NCc2ccsc2)CCO1 46025777 WVOXABXIINTKLF-SECBINFHSA-N 240.328 1.678 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N[C@H]1CCc2ccccc21 12888082 UMLNSXBLNMTHAV-ZANVPECISA-N 246.310 1.315 0 40 BDAB Cc1cccc(C(=O)NC[C@@H]2CCCNC2)c1 19391475 UACUOYIGVCUZPR-GFCCVEGCSA-N 232.327 1.724 0 40 BDAB CNC(=S)NCc1ccc(C(=O)OC)cc1 3456232 OBNAMTSYAVSVQU-UHFFFAOYSA-N 238.312 1.067 0 40 BDAB C[C@](O)(CO)c1ccc(Br)cc1 38392585 QSSPOQOHIKXTNW-VIFPVBQESA-N 231.089 1.649 0 40 BDAB COc1ccc(-n2nc(C)nc2N)cc1 62986832 MIQSIAULGMKOOG-UHFFFAOYSA-N 204.233 1.167 0 40 BDAB CCOC(=O)CCNC(=O)Nc1ccccn1 49283467 KCEFBLNYBYWTBK-UHFFFAOYSA-N 237.259 1.156 0 40 BDAB COc1ccc([C@@H](N)CN2CCOCC2)cc1 19821430 GFESURDLZNMRDN-ZDUSSCGKSA-N 236.315 1.027 0 40 BDAB in-vitro Cc1nn(C)c(C)c1C(=O)C(F)(F)F 68591679 ZIQGDXWRGNPXBL-UHFFFAOYSA-N 206.167 1.782 0 40 BDAB in-vitro CCOCCSc1ncnc2c1cnn2C 71822384 XMCQRYWRBCRAKM-UHFFFAOYSA-N 238.316 1.492 0 40 BDAB O=C(O)CSc1ncnn1-c1ccccc1 8362612 YRYIITZEKNQQPP-UHFFFAOYSA-N 235.268 1.444 0 40 BDAB CCCCS(=O)(=O)N1CCC([C@H](C)O)CC1 71916227 PLSCMNJCOGUWGV-JTQLQIEISA-N 249.376 1.209 0 40 BDAB COc1ccc(F)cc1CSCCC(N)=O 69772416 ZREGZXOKMSKVSM-UHFFFAOYSA-N 243.303 1.943 0 40 BDAB C[C@@H](CSC[C@@H](O)CO)c1ccccc1 89904120 PMEDYICGZDNDFK-JQWIXIFHSA-N 226.341 1.877 0 40 BDAB Clc1ccc2c(c1)OC[C@]21COCCN1 306145720 ONEDDHPOANBQNG-LLVKDONJSA-N 225.675 1.548 0 40 BDAB COc1cccc2c1O[C@H](C)C(=O)N(C1CC1)C2 64542500 KRMVHJCVPBXVOK-SECBINFHSA-N 247.294 1.967 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CC[C@H](C1)N2 116085566 KFKJACLLRKRWJE-BETUJISGSA-N 246.310 1.759 0 40 BDAB NCCc1nc(C2=Cc3ccccc3OC2)no1 62716582 WMZNPPUIWPEPOS-UHFFFAOYSA-N 243.266 1.504 0 40 BDAB CCN(CC)c1ccc([C@@H]2C[C@@]2(N)C(=O)O)cc1 62712913 XAWUGKKVGXLGLS-JSGCOSHPSA-N 248.326 1.802 0 40 BDAB COC(=O)c1ccc(C)c(NC(=N)N)c1 66325532 KUPZXJAHIUUBLH-UHFFFAOYSA-N 207.233 1.087 0 40 BDAB O=C(O)CCNC/C=C/c1ccccc1 35386835 DGNOQSYBBMZLIO-QPJJXVBHSA-N 205.257 1.764 0 40 BDAB BrC1(Br)[C@H]2CNC[C@@H]21 521399001 ABURLYYXXXDZKZ-IMJSIDKUSA-N 240.926 1.322 0 40 BDAB CC[C@@H](C(=O)O)c1ccccc1C(=O)O 3844124 LMBGUMXFFSTFDX-SSDOTTSWSA-N 208.213 1.963 0 40 BDAB biogenic CCN1CCOC[C@@H]1CNCc1ccccc1 217465133 UCTQYSKORMBIOG-AWEZNQCLSA-N 234.343 1.497 0 40 BDAB CC(C)c1ccn(C2(C(=O)O)CCNCC2)n1 72233423 JQVOERFYYRDALI-UHFFFAOYSA-N 237.303 1.170 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@@H]1CCCCN1 37083407 YQYBCJAUKBYARM-RYUDHWBXSA-N 224.348 1.920 0 40 BDAB CCOC(=O)C(=O)c1ccc(OCC)c(F)c1 71549998 IPJYSCINFNWGKA-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB IC12C3C4C5C3C1C5C42 79831138 DEYQFBOPZRDWKH-UHFFFAOYSA-N 230.048 1.542 0 40 BDAB CCOC(=O)c1c[nH]c(Br)c1 72228437 WKZCJHDTNXPBJC-UHFFFAOYSA-N 218.050 1.954 0 40 BDAB CCCCN(C)c1nc(N)nc(Cl)n1 42783594 DLERGVHBGXIBCM-UHFFFAOYSA-N 215.688 1.344 0 40 BDAB C[C@@H]1CN(C)CC[C@@H]1N1CCC(C(=O)O)CC1 40447961 XLGKQQPFLTVXDD-PWSUYJOCSA-N 240.347 1.123 0 40 BDAB COCCCn1cccc1CNCCOC 85584221 NJEJJHAVAWQHNO-UHFFFAOYSA-N 226.320 1.261 0 40 BDAB CCN[C@H](Cc1ccccc1C)C(=O)O 83260893 IUNVAYZDPTYJFL-LLVKDONJSA-N 207.273 1.600 0 40 BDAB Cc1cc2c(cc1CC(=O)O)OCCO2 82594496 YJFGXNYFYALAFL-UHFFFAOYSA-N 208.213 1.393 0 40 BDAB Nc1cc(C(=O)Nc2c(F)cccc2F)[nH]n1 80635179 NRBJKKPEMMFUJP-UHFFFAOYSA-N 238.197 1.522 0 40 BDAB O=C(O)c1cn(CCc2ccccc2)cn1 82535208 MEMADORGGHIPJB-UHFFFAOYSA-N 216.240 1.824 0 40 BDAB CC[C@@H](C(=O)O)N(C)C(=O)c1ccccn1 44611485 LRVPHCFDRGCZQH-VIFPVBQESA-N 222.244 1.017 0 40 BDAB COCCNC(=O)c1cc(N)ccc1NC1CC1 225456042 MGJQLJBSJDHPAA-UHFFFAOYSA-N 249.314 1.219 0 40 BDAB COc1cccc(NC(=O)c2cnco2)c1 82325782 UUCMZCFMBBBKKR-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB COC(=O)c1ccc(Cn2cncn2)c(OC)c1 96430425 LPDZMAGLWKIXTA-UHFFFAOYSA-N 247.254 1.122 0 40 BDAB NCCOCc1nc(-c2ccco2)cs1 96528180 FHGYCNSAENNAEB-UHFFFAOYSA-N 224.285 1.878 0 40 BDAB Cc1nc2c(c(N3CC[C@@H](C(=O)O)C3)n1)CCC2 96516894 KKUGJIDQZYCHNQ-SECBINFHSA-N 247.298 1.185 0 40 BDAB CC(C)Cn1cccc([C@@H]2CCCN2)c1=O 96510364 JNQPYADPOGVZOQ-LBPRGKRZSA-N 220.316 1.929 0 40 BDAB O=C(O)CNC(=O)/C=C\c1c[nH]c2ccccc12 96014709 DUIFVCFSAWHIOD-WAYWQWQTSA-N 244.250 1.382 0 40 BDAB O=C1c2c(F)cccc2CN1[C@H]1CCNC1 95483711 OOQQBEOILNZGGM-VIFPVBQESA-N 220.247 1.143 0 40 BDAB C[C@H]1C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]21 96100129 FSJKXTRSDQEWFT-XBFCOCLRSA-N 244.338 1.501 0 40 BDAB Nc1cnccc1OC1CCN(C2CC2)CC1 96526679 IQFQFUYOKGCYCC-UHFFFAOYSA-N 233.315 1.669 0 40 BDAB CSCC[C@@H](N)CN1CCCCCC1 96523855 NRNUYOIZDFSDNH-LLVKDONJSA-N 216.394 1.943 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1ccccc1Cl 96526029 BDBXBHYBBKDUBT-UWVGGRQHSA-N 224.691 1.571 0 40 BDAB O=C(O)c1cc(NCC2CCOCC2)ccn1 98214041 KHJVDQIILQZUBI-UHFFFAOYSA-N 236.271 1.618 0 40 BDAB CCCN1CCOC[C@@H]1c1c(C)n[nH]c1C 95980474 XLPLFAVIHUSDKW-LLVKDONJSA-N 223.320 1.810 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)[C@H]1CC[C@@H](N)CC1 242750692 ZWDZXQXFUGOWAX-AEJSXWLSSA-N 228.336 1.173 0 40 BDAB Cc1cc(-c2cnc(C3CCNCC3)cn2)[nH]n1 257277426 NXXGFKHFBWYTDM-UHFFFAOYSA-N 243.314 1.642 0 40 BDAB Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1 257222438 DTHHQVJJMWVFIA-UHFFFAOYSA-N 244.298 1.662 0 40 BDAB CC(C)CC(=O)N1CCC2(CCNCC2)C1 63528221 XKUNWTGQIPZCDJ-UHFFFAOYSA-N 224.348 1.635 0 40 BDAB COC(=O)[C@@H]1C[C@H](C2CCCCC2)CN1 71790826 DWPWUTVKBYXVLI-QWRGUYRKSA-N 211.305 1.718 0 40 BDAB in-vitro COC(=O)CN(C)[C@H](C)c1ccccc1OC 47887531 JDPHNZOMYFOKLP-SNVBAGLBSA-N 237.299 1.861 0 40 BDAB CNC(=O)CSc1ccccc1OC 49372915 DBGXWWHLTMYVTH-UHFFFAOYSA-N 211.286 1.533 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)Nc1ccccc1 18174037 PPGLAYZAJNTCKJ-VIFPVBQESA-N 235.287 1.333 0 40 BDAB CCOCC(=O)NC[C@@](C)(O)c1ccsc1 76092427 SSSHALUFNYOQBQ-LLVKDONJSA-N 243.328 1.108 0 40 BDAB C[C@@H]1C[C@@H](Sc2cnccn2)C(=O)O1 76092877 ODFMVYRXBFKXCA-RNFRBKRXSA-N 210.258 1.273 0 40 BDAB CCN(CCO)c1ccc(SC)nn1 95407702 CJCZKXLJZSITSA-UHFFFAOYSA-N 213.306 1.017 0 40 BDAB CN(CCCO)[C@H](CCO)c1ccccc1 75899142 JNKLQXSEZFINGI-CYBMUJFWSA-N 223.316 1.424 0 40 BDAB N[C@@H]1COCc2cc(Br)ccc21 238644665 HJPMNNHTDAZRAD-SECBINFHSA-N 228.089 1.979 0 40 BDAB CCOC(=O)c1c(C)nc2c(O)cc(C)cn12 143963451 JOKDNNPJBUXVLM-UHFFFAOYSA-N 234.255 1.833 0 40 BDAB CN1CCC(NC(=O)[C@H]2CC2(C)C)CC1 152124258 SOGHILRGBDOWJJ-SNVBAGLBSA-N 210.321 1.243 0 40 BDAB Cc1nnsc1C(=O)Nc1nccs1 11999890 ZWUAKQKETJIXCC-UHFFFAOYSA-N 226.286 1.555 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@@H](C)N1 19366755 HTDQGGNOPNSEKT-VXGBXAGGSA-N 204.317 1.869 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@H](N)Cc2ccccc2)C1 19515422 UCMNLKPYMLZNLP-TZMCWYRMSA-N 246.354 1.815 0 40 BDAB COc1ccc(-c2csc(CC(N)=O)n2)cc1 9530687 AQWKNAJFSBSHCZ-UHFFFAOYSA-N 248.307 1.847 0 40 BDAB O=C(COC(=O)c1ccccc1F)NC1CC1 3216213 AJHIGSWDPQHUBF-UHFFFAOYSA-N 237.230 1.261 0 40 BDAB CCOC(=O)Cc1cnc(C(F)(F)F)nc1 259757358 UQCZCRPQVFRZJO-UHFFFAOYSA-N 234.177 1.601 0 40 BDAB O=C(NCc1nnc(S)o1)c1cccs1 11919858 RETIFUXKHGVMFR-UHFFFAOYSA-N 241.297 1.350 0 40 BDAB Cc1ccc(OC[C@@H]2CCCCN2C)nn1 585650920 HWTBZGJUMLFADP-NSHDSACASA-N 221.304 1.648 0 40 BDAB CCCNC(=O)c1cnn(C)c1-n1cccc1 30879621 UBLUTJARBPZFJM-UHFFFAOYSA-N 232.287 1.351 0 40 BDAB CSCCC(=O)NCc1nc(C)cs1 40489508 AHLCRAPDWMUYIS-UHFFFAOYSA-N 230.358 1.821 0 40 BDAB NC(=O)c1cccnc1Oc1ccccc1 150803 FTBCRRFSFTVINJ-UHFFFAOYSA-N 214.224 1.973 0 40 BDAB COCCNC(=O)Nc1ccc2c(c1)CCC2 40526447 UTORXCKQRNKLAY-UHFFFAOYSA-N 234.299 1.943 0 40 BDAB COC(=O)c1nn(-c2ccccc2)c(C)cc1=O 46585663 NOIOFMDGHLXYRQ-UHFFFAOYSA-N 244.250 1.328 0 40 BDAB Cc1cc(C(=O)NCCN2CCCCC2)no1 128537 ROZOMCUVXXYZSY-UHFFFAOYSA-N 237.303 1.199 0 40 BDAB COc1cccc(-c2c[nH]c(=O)cn2)c1 12357185 GNQNPDDPKGJXJO-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB in-vitro COc1ccc(Cl)cc1N1CC[C@@H](N)C1 33427034 SCFKNHKMXXEBQR-SECBINFHSA-N 226.707 1.886 0 40 BDAB in-vitro Cn1cc(C(=O)c2ccccc2)c(C(=O)O)n1 1511388 QSXSJEOXLYZFIR-UHFFFAOYSA-N 230.223 1.349 0 40 BDAB Cc1ccc2oc(=O)cc(CC(=O)O)c2c1 1628624 DAOGIXQKZLJBBB-UHFFFAOYSA-N 218.208 1.729 0 40 BDAB COc1ccc2c(c1OC)C[C@@H]1COC[C@H]21 1705999 OTJHAXYAYMWTPV-KCJUWKMLSA-N 220.268 1.990 0 40 BDAB CCN(CC)[C@@H](CN)Cc1ccccc1 22920567 AIVMKJMWYKBLGW-CYBMUJFWSA-N 206.333 1.898 0 40 BDAB in-vitro Cc1n[nH]c2c1[C@H](c1cccnc1)N(C)C2=O 6747797 VSVDSYIZPWUUPC-NSHDSACASA-N 228.255 1.288 0 40 BDAB Cc1ccc(CNC(=O)c2ccncc2)n1C 23574385 GZDUSCODGZMGGP-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB CCOC(=O)c1cc(C2(O)CCCC2)on1 12410821 QDQBTUACYFLWGK-UHFFFAOYSA-N 225.244 1.613 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)NCc1cccnc1 61721228 WKUDJIBRRJAJEL-VHSXEESVSA-N 248.282 1.055 0 40 BDAB C[C@H]1C[C@H](C(F)(F)F)c2c(n(C)[nH]c2=O)N1 57218532 SCVOZUXQZCTDAL-WHFBIAKZSA-N 235.209 1.563 0 40 BDAB in-vitro O=C1CCC[C@H]([C@@H](C(=O)O)c2ccccc2)N1 65748706 YMVXGJVBWQZTTL-PWSUYJOCSA-N 233.267 1.524 0 40 BDAB in-vitro N[C@H](CCCCCCC(=O)O)CCCC(=O)O 2151068 CNLKLLIIKYJMJD-SNVBAGLBSA-N 245.319 1.994 0 40 BDAB biogenic CC(C)CC(=O)N(CC(N)=O)c1ccccc1 58405837 LXFOFQVBJQCJJD-UHFFFAOYSA-N 234.299 1.551 0 40 BDAB CN1C(=O)/C(=C/C=C/c2ccccc2)NC1=S 100290217 BWJSLIXBMNBIMP-PAUBHIBZSA-N 244.319 1.930 0 40 BDAB CN(C)C(=O)c1cccc(CN2CCOCC2)c1 20458930 GZGWGTWQGGFXBL-UHFFFAOYSA-N 248.326 1.221 0 40 BDAB CCC[C@H](N)C(=O)N(C)Cc1cccs1 36873272 WREXHYZGVSSMMB-JTQLQIEISA-N 226.345 1.834 0 40 BDAB NCc1ccc(-c2nc(C(=O)O)cs2)cc1 11886305 MAHPBVSPYPFIFJ-UHFFFAOYSA-N 234.280 1.967 0 40 BDAB Nc1c(-n2cccn2)cccc1-n1cccn1 60279966 STTNPTLIOLZWED-UHFFFAOYSA-N 225.255 1.640 0 40 BDAB in-vitro CC(C)CNC(=O)c1n[nH]c(=O)c2ccccc12 2634568 WXPVMSJSTWDEQN-UHFFFAOYSA-N 245.282 1.309 0 40 BDAB Cc1cccc(OCCS[C@H](C)C(N)=O)c1 48674993 BACXPAZOECKXBZ-SNVBAGLBSA-N 239.340 1.981 0 40 BDAB CCN(CC(N)=O)c1cc(C)ccc1C 48610899 SWCYODGEWAGCPG-UHFFFAOYSA-N 206.289 1.615 0 40 BDAB COCCNc1nc2cc(C)ccc2[nH]1 6017042 YHHABYNPTUVSDY-UHFFFAOYSA-N 205.261 1.930 0 40 BDAB O=C(Nc1ccc(O)cc1F)c1ccon1 82879332 NKWCAPQSZRJLNO-UHFFFAOYSA-N 222.175 1.772 0 40 BDAB COc1cccc(CN[C@H]2CN3CCC2CC3)c1 19366984 IZYPVIIGGPOBTH-HNNXBMFYSA-N 246.354 1.879 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 19413302 LNZBVBAFRSDMAX-GFCCVEGCSA-N 247.294 1.938 0 40 BDAB CCCC(=O)Nc1cccc(-n2cnnn2)c1 5482732 DLICUCYMRYLOSK-UHFFFAOYSA-N 231.259 1.401 0 40 BDAB Cn1cnc2ncc(Br)nc21 66347235 FIDGTACXJMWVKZ-UHFFFAOYSA-N 213.038 1.126 0 40 BDAB Cn1ccc(NC(=O)c2ccccc2)n1 14903630 HKXMYFNBGJSFMG-UHFFFAOYSA-N 201.229 1.672 0 40 BDAB CNC1=NN=C(c2ccccc2OC)CS1 5864347 IRSANUJBEXUTIG-UHFFFAOYSA-N 235.312 1.722 0 40 BDAB C=CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2 80340242 KPHDOIINUUXAFI-UHFFFAOYSA-N 247.250 1.785 0 40 BDAB COC(=O)c1c(F)c(OC)cc(OC)c1F 90513165 ODTXQKMLYIPFJY-UHFFFAOYSA-N 232.182 1.769 0 40 BDAB Cc1cc(F)cc(S(=O)(=O)N(C)C)c1 80709803 SZOOYKZEVOOZEJ-UHFFFAOYSA-N 217.265 1.384 0 40 BDAB CCN1CCO[C@H](CNC2CCCC2)C1 69774145 JSEJDTVMDYQDKE-GFCCVEGCSA-N 212.337 1.239 0 40 BDAB CC(=O)c1ccc(NC2=NC(=O)CS2)cc1 18080947 JFAQMPUQYZVFGP-UHFFFAOYSA-N 234.280 1.931 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1cccc(NC(N)=O)c1 71833926 OVIHQMJQDCZLSJ-GMSGAONNSA-N 233.271 1.772 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC(C)(C)C2)[nH]n1 71831209 UJAMIDJGTKBUOT-SECBINFHSA-N 237.303 1.358 0 40 BDAB CCCCNC(=O)N(C)C1CCC(CO)CC1 84744575 RFRJPIWIDBBPLK-UHFFFAOYSA-N 242.363 1.979 0 40 BDAB C[C@H](N[C@H](C)C(N)=O)C(C)(C)c1ccccc1 95984752 GYJJGHOZDPXPON-MNOVXSKESA-N 234.343 1.816 0 40 BDAB Cc1nn(C)c(C(F)(F)Cl)c1C(=O)O 74942715 GGPGOZUVJYLLKG-UHFFFAOYSA-N 224.594 1.715 0 40 BDAB in-vitro CSc1nc(C)c(C)c(N2CCOCC2)n1 1888844061 GPDAAQKKZCHVFS-UHFFFAOYSA-N 239.344 1.652 0 40 BDAB CN1[C@H]2CC[C@@H]1CC(NCc1cccnc1)C2 20524008 ICMHXMJFPIFSGH-AGUYFDCRSA-N 231.343 1.796 0 40 BDAB COc1ccccc1CNCc1cnc(N)nc1 62717402 XDLRCDJDGBQUSQ-UHFFFAOYSA-N 244.298 1.357 0 40 BDAB C[C@@H](NC(=O)CCCC(=O)O)c1ccncc1 32610953 OYNQSANDEVXNBS-SECBINFHSA-N 236.271 1.514 0 40 BDAB CC1=C(C)C(=O)N(c2ccccc2)C1=O 39268539 XCOLWDZEHYDCOP-UHFFFAOYSA-N 201.225 1.896 0 40 BDAB COC(=O)[C@@]1(C)C[C@@H](C)C(OC)(OC)C1 217895314 LCHHFKPTCILQLP-SCZZXKLOSA-N 216.277 1.585 0 40 BDAB O=C(c1ccc(O)cn1)N1CCCCC1 71255429 OUOSULQMNVZGMT-UHFFFAOYSA-N 206.245 1.413 0 40 BDAB O=C(N1CC[C@@H](O)C1)C1(c2ccc(F)cc2)CC1 61704645 CAMFSWNHQADDRI-GFCCVEGCSA-N 249.285 1.451 0 40 BDAB CC(C)C(=O)N1CCCC[C@H]1CC(=O)O 38025532 SPBVTRRECKJXJO-VIFPVBQESA-N 213.277 1.498 0 40 BDAB CSc1nccc(OC[C@@H]2CCCCN2)n1 72203139 OEXBUMVYDGVEBP-VIFPVBQESA-N 239.344 1.719 0 40 BDAB CN(CCO)[C@H]1CCCN(Cc2ccccc2)C1 79393495 NTKXQXSJYRKPCO-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB NC(=S)c1ccc2n[nH]c(=S)n2c1 72332254 VDRKILDIERQSEK-UHFFFAOYSA-N 210.287 1.026 0 40 BDAB CCOC(=O)[C@@H]1CC[C@H](C(F)(F)F)NC1 79035396 BMBTXOVEYNKLNZ-RNFRBKRXSA-N 225.210 1.480 0 40 BDAB O=C(c1cc(Cl)c[nH]1)N1CCOCC1 32820051 SUYWIJUXRUWMPJ-UHFFFAOYSA-N 214.652 1.141 0 40 BDAB COC(=O)CCc1ccc(OC)cc1OC 34309846 QMBXDFXFCRVADN-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB CC(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@@H]21 36038189 NEJWOOYTADGXMH-UTUOFQBUSA-N 210.321 1.385 0 40 BDAB Cc1nc(N2CCOCC2)ccc1[C@H](C)O 72224596 QHUOORCOLOQQBY-JTQLQIEISA-N 222.288 1.280 0 40 BDAB CC[C@@H](O)c1cnc(N2CCN(C)CC2)cc1C 72223604 WBSBONZZHDPEEQ-CYBMUJFWSA-N 249.358 1.585 0 40 BDAB Cc1ccc(-n2cncc2C(=O)O)cc1 75518790 WRKRIRUOQIQGOO-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB Cn1cc(C(=O)Nc2cccnc2)cn1 48313931 YVZYVVINXRIKSV-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB O=C(O)CCc1ncnc2ccccc12 82319120 KYYLTOVCOZWUKT-UHFFFAOYSA-N 202.213 1.647 0 40 BDAB CS[C@H](C)C[C@H]1N[C@@H](C(=O)O)CS1 226718624 PUXMAVZQHKAIDA-QYNIQEEDSA-N 221.347 1.244 0 40 BDAB CN1C[C@@H]2CN(Cc3ccccc3)C[C@]2(F)C1=O 96261727 ZIQKANJBWPGOPV-TZMCWYRMSA-N 248.301 1.299 0 40 BDAB O=C1c2ccc(F)cc2CN1[C@@H]1CCNC1 98213945 VWQAXJUNYJKVDQ-SNVBAGLBSA-N 220.247 1.143 0 40 BDAB Cn1cccc1CNCc1ccn(C(F)F)n1 256049810 BNFBMLOCCUKFFT-UHFFFAOYSA-N 240.257 1.907 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(N)c1 252516217 QOISGXDCUJFTKH-NWDGAFQWSA-N 234.299 1.087 0 40 BDAB Cc1cccc(C2CCN(CCO)CC2)n1 257279348 OGEVBXNSWGLEBE-UHFFFAOYSA-N 220.316 1.562 0 40 BDAB Cc1cccc2nc(C(=O)Nc3nc[nH]n3)cn12 26263014 OAKILUIFLRBXJD-UHFFFAOYSA-N 242.242 1.013 0 40 BDAB O=C(N[C@H]1CCn2ccnc21)C1(C(F)F)CC1 843601904 PEFIPSHDLGHITE-ZETCQYMHSA-N 241.241 1.489 0 40 BDAB Cc1nc(C)c(CN[C@H]2CCC[C@@H]2O)s1 164225064 GTCHSDLYJBDQRJ-UWVGGRQHSA-N 226.345 1.763 0 40 BDAB CCCNC(=O)NCCc1ccc(OC)cc1 43467989 IXTMXIONXJZWHA-UHFFFAOYSA-N 236.315 1.947 0 40 BDAB FC[C@@H]1CCCN(c2ccc3nncn3n2)C1 882800876 UIXHTIZWIPRULP-VIFPVBQESA-N 235.266 1.310 0 40 BDAB CS[C@H](C)C(=O)NC(=O)NC1CCCCC1 47895607 DVLPTEKPRSVWPK-MRVPVSSYSA-N 244.360 1.896 0 40 BDAB O=C(O)[C@H]1C[C@H](c2ccccc2)CCN1 74203023 SDOBJMPXVWEBMO-GHMZBOCLSA-N 205.257 1.607 0 40 BDAB COC(=O)C[C@@H](N)c1c(C)cccc1C 95638018 DMPGBTICXJTKLZ-SNVBAGLBSA-N 207.273 1.866 0 40 BDAB COC(=O)CNc1ccc(N2CCCC2=O)cc1 65515844 HGGBHXSVDCNZEJ-UHFFFAOYSA-N 248.282 1.398 0 40 BDAB CCc1nc(C)cn1C[C@@H]1COCCO1 715151131 OSGDTRHNSLBPOE-SNVBAGLBSA-N 210.277 1.169 0 40 BDAB NC(=O)c1ccn2c1CS[C@@H]2c1cccnc1 3799334 ARFOASMERCHFBY-GFCCVEGCSA-N 245.307 1.776 0 40 BDAB investigational CC(C)(C)OC(=O)N1[C@H](CO)CCC12CC2 498035701 BOROURRIAVDNJU-VIFPVBQESA-N 227.304 1.911 0 40 BDAB CCCC[C@@H](CC)CNC(=O)C(=O)NCC 5420876 GSJPCRMJPLYBRP-SNVBAGLBSA-N 228.336 1.455 0 40 BDAB O=S(=O)(O)C(F)(F)[C@@H](F)C(F)(F)F 15442434 DMOBTBZPQXBGRE-SFOWXEAESA-N 232.101 1.367 0 40 BDAB NC[C@H]1CCN1C(=O)OCc1ccccc1 16083196 PPUBHDIIKVQLMJ-LLVKDONJSA-N 220.272 1.356 0 40 BDAB CN(C)c1nc([C@H]2CCNC2)cn2cccc12 205689153 CIVCTDFSSGJRIA-JTQLQIEISA-N 230.315 1.477 0 40 BDAB CC[C@@H](CO)NC1CCN(C(C)C)CC1 20194510 FUIAQUYIFPIXHC-NSHDSACASA-N 214.353 1.220 0 40 BDAB O=C(O)c1nnc2cccc(C(F)(F)F)n12 258142329 WPSPWUWLLLVRJY-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB COc1ncccc1NC(=S)NC1CC1 224030671 ZPQAYDBGNHSPML-UHFFFAOYSA-N 223.301 1.539 0 40 BDAB CC(C)(C)OC(=O)Nc1nnc(CO)s1 238085249 TZLNRRIDLIFXKQ-UHFFFAOYSA-N 231.277 1.377 0 40 BDAB Cc1ccccc1CN[C@H]1COC[C@H]1F 585158617 MYZDYXMIRWJMIZ-NEPJUHHUSA-N 209.264 1.822 0 40 BDAB CC(C)(NC(=O)c1ccc(Cl)s1)C(=O)O 40910261 IGAXWPNGVZMKQB-UHFFFAOYSA-N 247.703 1.995 0 40 BDAB Cc1ccc(C(=O)NCCCn2cccn2)cn1 30166662 UCLVZFWYUJKXLM-UHFFFAOYSA-N 244.298 1.407 0 40 BDAB COC[C@@H](C)NC(=O)[C@@]1(C)CC1(Cl)Cl 40161028 ZMSDOIMAGXDBHD-HTRCEHHLSA-N 240.130 1.721 0 40 BDAB O=C1CCCC(=O)C1c1ccc(O)cc1O 100144290 UFPIKOASFJWZPN-UHFFFAOYSA-N 220.224 1.504 0 40 BDAB OCCN(CCO)c1ccc2ccccc2c1 134062 UDSAFKFYWGEVMV-UHFFFAOYSA-N 231.295 1.631 0 40 BDAB in-vitro CC(=O)OCC(=O)Nc1ccccc1F 114059 ACBRPOCVRODIGK-UHFFFAOYSA-N 211.192 1.327 0 40 BDAB CC(=O)c1ccc(NC(=O)N2CCOCC2)cc1 152078 UBFVFVVDQHBPOR-UHFFFAOYSA-N 248.282 1.753 0 40 BDAB COc1ccc(C2=CCC(=O)O2)cc1OC 267630 XISLPUVRBDFJFT-UHFFFAOYSA-N 220.224 1.992 0 40 BDAB O=C(Cn1cc(Cl)cn1)NCc1ccco1 2804328 CROKBQOIISBVLG-UHFFFAOYSA-N 239.662 1.446 0 40 BDAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCCC1 545543 KRDWNRKTXKYNJF-JTQLQIEISA-N 242.319 1.380 0 40 BDAB Cc1cc(=O)n(-c2cccc(F)c2)n1C 1706191 GFRLRQFXBGYRAQ-UHFFFAOYSA-N 206.220 1.624 0 40 BDAB CCCCOC(=O)CCCCC(=O)O 1719225 UDHHXYYEUWKHMF-UHFFFAOYSA-N 202.250 1.975 0 40 BDAB O=C(NCc1ccco1)NC(=O)c1ccccc1 2725236 ZUDJDAYLMQRRLC-UHFFFAOYSA-N 244.250 1.919 0 40 BDAB O=C(O)C[C@H]1CCCN(c2cnccn2)C1 54298021 QEZTTXSSYIUUFQ-SECBINFHSA-N 221.260 1.168 0 40 BDAB Cc1n[nH]cc1CNC[C@@H](C)Cn1ccnc1C 105442753 IDNPKIPLWQGLFE-SNVBAGLBSA-N 247.346 1.649 0 40 BDAB CCCn1nnnc1CSc1nncs1 47834700 WMAVYBDFFODZGH-UHFFFAOYSA-N 242.333 1.227 0 40 BDAB Cc1cccc(C(=O)N[C@@H](C)C2CC2)n1 25773508 HZPLHNFJXLSHCY-VIFPVBQESA-N 204.273 1.918 0 40 BDAB NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1 3271049 FPIZUQHHOAMYCN-UHFFFAOYSA-N 249.053 1.031 0 40 BDAB CCCNC(=O)c1cn(-c2ccc(F)cc2)nn1 57511410 ZDWKBYOSJGZUFE-UHFFFAOYSA-N 248.261 1.546 0 40 BDAB COc1cccc(OCC(=O)N2CCCC2)c1 44508936 RRWNAJMLXFONSV-UHFFFAOYSA-N 235.283 1.696 0 40 BDAB Nc1n[nH]c2c1cnc1ccc(F)cc12 53994945 CSQWLUHAXFRBGP-UHFFFAOYSA-N 202.192 1.832 0 40 BDAB CCCC1=NN(C(C)=O)[C@](O)(C(F)(F)F)C1 10152507 WKKXRGLAICRGDG-MRVPVSSYSA-N 238.209 1.646 0 40 BDAB O=C(NCc1ccoc1)c1cc(C2CC2)[nH]n1 45835959 TVLZKROYORGPKD-UHFFFAOYSA-N 231.255 1.810 0 40 BDAB CCC[C@H](C)C(=O)NC[C@@H](C)N(C)C 46275255 PGJSSCNFPGWKFG-VHSXEESVSA-N 200.326 1.489 0 40 BDAB CNCC1CCN(C(=O)CC2CC2)CC1 63159242 PUNVKYVDLIMXML-UHFFFAOYSA-N 210.321 1.245 0 40 BDAB CCOC(=O)c1nc2cc(C)ccc2oc1=O 13365211 HNUZMZHOMFBBBV-UHFFFAOYSA-N 233.223 1.673 0 40 BDAB O=C1C[C@@H](c2c[nH]c3ccccc23)CN1 39018381 PHCXTECEHWWWEE-MRVPVSSYSA-N 200.241 1.771 0 40 BDAB O=C(NCCc1ccsc1)c1cnccn1 13698268 DVCVJSXHLYBQJC-UHFFFAOYSA-N 233.296 1.511 0 40 BDAB NS(=O)(=O)C1=Cc2ccccc2CC1 19257052 HNARYJMYPMJFET-UHFFFAOYSA-N 209.270 1.262 0 40 BDAB in-vitro CCOC(=O)N[C@@H](C)c1ccc2c(c1)CC(=O)N2 71185522 BKUBPNXKCPEBHG-QMMMGPOBSA-N 248.282 1.988 0 40 BDAB Cc1cc(NC(=O)NCc2ccc(C)n2C)no1 65449575 AXQQLXFXBPNVOX-UHFFFAOYSA-N 248.286 1.952 0 40 BDAB CNC(=O)c1cncn1-c1ccc(F)cc1 65552760 HQQPIIUTJMBYGJ-UHFFFAOYSA-N 219.219 1.371 0 40 BDAB Oc1nc(O)c(Cc2ccc(F)cc2)c(O)n1 19535430 PEWCWHRMTSAFDP-UHFFFAOYSA-N 236.202 1.323 0 40 BDAB CCNc1ncc(CN[C@@H](C)CC)cn1 62717538 DPICGSXENQAAOD-VIFPVBQESA-N 208.309 1.797 0 40 BDAB CC1=CCO[C@@]12C(=O)Nc1ccccc12 26897597 OARQBMWKFKUXMH-LBPRGKRZSA-N 201.225 1.811 0 40 BDAB O=C(O)Cc1csc(C(F)(F)F)n1 19726947 PVNODMDGRUQZKO-UHFFFAOYSA-N 211.164 1.789 0 40 BDAB in-vitro CC(C)c1ccc(NC(=N)NC(=N)N)cc1 15924303 XURIIYDJLZLJCU-UHFFFAOYSA-N 219.292 1.640 0 40 BDAB Cc1cc(NCc2cccn2C)n(C)n1 119001090 WIHBAOURYBVHBN-UHFFFAOYSA-N 204.277 1.679 0 40 BDAB O=C1CC[C@H](C(=O)NCCC2=CCCCC2)N1 69378440 BCKWFLLUBMGBQU-LLVKDONJSA-N 236.315 1.272 0 40 BDAB Clc1ccc(C2(CNC3=NCCN3)CC2)cc1 69656127 QQNRIPFGDILYKG-UHFFFAOYSA-N 249.745 1.920 0 40 BDAB CCCCS[C@H](C)C(=O)N1CCC(O)CC1 72000494 UNTPMMKXRCJGDH-SNVBAGLBSA-N 245.388 1.892 0 40 BDAB Cn1ncnc1SCc1ccc(C(N)=O)cc1 97375914 HPFMENUFFMMYIJ-UHFFFAOYSA-N 248.311 1.206 0 40 BDAB CC[C@](C)(CCO)NC(=O)c1cscn1 97047567 ZNESUMARKUSLKY-SNVBAGLBSA-N 228.317 1.424 0 40 BDAB CCC(=O)NCc1nnc(C2CCC2)n1C 97108950 BLYCPUDSFCOBMJ-UHFFFAOYSA-N 222.292 1.109 0 40 BDAB CSCCN1C(=O)N[C@@](C)(C(C)C)C1=O 97141639 SSOPWENLQQJXQV-JTQLQIEISA-N 230.333 1.316 0 40 BDAB Cc1cccc([C@H]2CCCN2S(C)(=O)=O)n1 72381705 GRYCQRALSNTAKA-LLVKDONJSA-N 240.328 1.487 0 40 BDAB NC[C@@H](O)c1cc(Br)ccc1F 20216677 FSZGLIYFOXWILL-MRVPVSSYSA-N 234.068 1.580 0 40 BDAB O=C1CCc2c(Br)cncc21 95835440 NJWBNFSXZZLYMG-UHFFFAOYSA-N 212.046 1.973 0 40 BDAB CCc1cc(C(=O)N[C@H](CC)c2ncc[nH]2)[nH]n1 95945620 CIMKVXAUVQGSGF-SECBINFHSA-N 247.302 1.576 0 40 BDAB COc1cc(NC(=O)C[C@H]2C=CCC2)ncn1 95973855 CYBASIFZSNUHAR-VIFPVBQESA-N 233.271 1.780 0 40 BDAB O=C(OCCn1cccn1)c1ccc(O)cc1O 95956738 MIRDGUSPDDQKMK-UHFFFAOYSA-N 248.238 1.151 0 40 BDAB COC(=O)[C@@H]1CN(CC=C(C)C)C[C@@H](C)O1 89496888 FDRPHZAREJVHHG-MNOVXSKESA-N 227.304 1.215 0 40 BDAB O[C@@H](CC(F)(F)F)O[C@@H](O)CC(F)(F)F 60325179 MBQFJCIIFZJMTG-QWWZWVQMSA-N 242.115 1.545 0 40 BDAB CCCCN(C)Cc1cc(N)nn1CC 408716663 PIQWXDXWPWFFFQ-UHFFFAOYSA-N 210.325 1.717 0 40 BDAB CC1=NCCN1C(=O)c1cccc(C)c1 32647763 PZOWMHWWCXPQEO-UHFFFAOYSA-N 202.257 1.869 0 40 BDAB CC(=O)[C@H]1C[C@H](c2ccccc2)OC1=O 36404959 FGEUVZTUAALOEX-GHMZBOCLSA-N 204.225 1.880 0 40 BDAB COC(=O)c1cc(N)c(NC(C)=O)cc1OC 34448037 ZQDVARMAKLYZTA-UHFFFAOYSA-N 238.243 1.022 0 40 BDAB CCS(=O)(=O)C[C@H](C(N)=S)C1CCCC1 217763169 HXHQDONKDFMZBF-VIFPVBQESA-N 249.401 1.514 0 40 BDAB Cc1nc(N2CCCC2)ccc1CCO 72224532 JPCMOIDVCLPRGX-UHFFFAOYSA-N 206.289 1.525 0 40 BDAB N[C@H](c1ccccc1)c1nc(C(=O)O)c[nH]1 70453758 UIWSIWQATMRVGV-SECBINFHSA-N 217.228 1.156 0 40 BDAB COc1nc(-c2cccnc2)sc1C(=O)O 218268896 HZGFFSQOQJTGSL-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB COC(=O)/C=C\c1ccc(OC)c(OC)n1 77020723 CCEYCRIDTIMCDW-ALCCZGGFSA-N 223.228 1.285 0 40 BDAB COc1cccc(CN(C)C(=O)c2ccon2)n1 189259859 KHVCELKTMFUCJD-UHFFFAOYSA-N 247.254 1.350 0 40 BDAB CS(=O)(=O)C[C@H](CN)C1CCCCC1 217762285 LUOXJPWHAUBOAN-JTQLQIEISA-N 219.350 1.186 0 40 BDAB C[C@H]1CNCCN1Cc1ccc(F)c(F)c1 71978821 SLZFSTQFDHZRRM-VIFPVBQESA-N 226.270 1.759 0 40 BDAB CCOC(=O)C12CCC(C(=O)OCC)(C1)C2 216560947 CCZKVSFLPOANOJ-UHFFFAOYSA-N 226.272 1.673 0 40 BDAB Cc1cnc(N2CCC[C@@H](CO)C2)nc1Cl 72203287 FUDYBKAUMORSNG-SECBINFHSA-N 241.722 1.647 0 40 BDAB COc1ccccc1/C=C1/NC(=O)N(C)C1=O 137485774 OZCUUYYWBZASGB-VQHVLOKHSA-N 232.239 1.218 0 40 BDAB Brc1ccc([C@H]2CO2)nc1 130119051 QYOYKFCCKGWXGH-SSDOTTSWSA-N 200.035 1.915 0 40 BDAB Cc1cc2c(cc1F)C(=O)C[C@@H](C(=O)O)O2 85399678 WCLVHOJMYMPRGX-JTQLQIEISA-N 224.187 1.553 0 40 BDAB CC(C)(C)C(=O)NC[C@@H](O)c1ccoc1 85471610 VWCAEGZYNNIZGG-SECBINFHSA-N 211.261 1.475 0 40 BDAB CN(CC[C@H]1CCNC1)C(=O)OC(C)(C)C 199826004 ZOIYJRFJBWHNPE-SNVBAGLBSA-N 228.336 1.853 0 40 BDAB CCCn1nc(C)cc1CN(C)CCNC 96523949 LGNLJNQHGWOSBJ-UHFFFAOYSA-N 224.352 1.253 0 40 BDAB Cc1nn(C)c(C)c1-c1noc([C@H](C)N)n1 95095292 ALHMLPDHOWDRIR-YFKPBYRVSA-N 221.264 1.107 0 40 BDAB CCN1CCC(NC[C@@H](C)OC)CC1 96528802 OKUUTSABESCQFY-SNVBAGLBSA-N 200.326 1.095 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCC2(CCCN2)CC1 96075379 MAGYHAFKSNABKM-MNOVXSKESA-N 222.332 1.387 0 40 BDAB CCOc1c(C)cccc1CNCCCO 95094842 DJTRVQSQVJDWOS-UHFFFAOYSA-N 223.316 1.866 0 40 BDAB COC(=O)c1cn(-c2ccccc2)c(=O)cc1O 96034674 YKWITVDLJPKZHM-UHFFFAOYSA-N 245.234 1.330 0 40 BDAB COC(=O)N1CCN2C(=O)c3ccccc3[C@H]2C1 96157403 OURRRXAMZXNENV-LLVKDONJSA-N 246.266 1.266 0 40 BDAB Cn1nc(CC(C)(C)C)c2c(O)ncnc21 98181725 YLKZADKPQYFSMD-UHFFFAOYSA-N 220.276 1.658 0 40 BDAB CC(C)OCCN1CCC(N2CCCC2)CC1 51925388 UBJXEIZJFIYDAG-UHFFFAOYSA-N 240.391 1.972 0 40 BDAB O=C1C[C@H](C(=O)O)Nc2cc(F)cc(F)c21 575422611 IDFWXPONIKKJJE-SSDOTTSWSA-N 227.166 1.416 0 40 BDAB CCc1noc(C2(n3cccn3)CC2)n1 901909666 WBTGUCCJHCPMCD-UHFFFAOYSA-N 204.233 1.366 0 40 BDAB CCCn1ncc(N)c1C(=O)N1CCCC1 685936444 XYEURDYGQUXKFY-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CCCCCCN1CCS(=O)(=O)CC1 31740764 OVZCMVBZSWDAOS-UHFFFAOYSA-N 219.350 1.297 0 40 BDAB C[C@@H]1CCCCN1C(=O)CCn1cccn1 47666020 NGMRMUIADKWKKZ-LLVKDONJSA-N 221.304 1.674 0 40 BDAB COc1ccc(NC(=O)N[C@H](C)CO)cc1F 57756374 JPJLHBAMKYNNAP-SSDOTTSWSA-N 242.250 1.337 0 40 BDAB CC[C@@H](CNS(C)(=O)=O)c1ccccc1 48903506 FCKNJONLIHKHJX-JTQLQIEISA-N 227.329 1.729 0 40 BDAB CCN(CC)c1ccc(C(=O)O)c(O)c1 57214505 IZYRYLLQDKRMKK-UHFFFAOYSA-N 209.245 1.937 0 40 BDAB in-vitro CC(C)c1nn(C)c(N2CCOCC2)c1C=O 57217727 LMVVEHDNKSMPQX-UHFFFAOYSA-N 237.303 1.193 0 40 BDAB in-vitro Nc1ncc(I)s1 85351946 VPSCGJGRBNAUIQ-UHFFFAOYSA-N 226.042 1.330 0 40 BDAB C[C@@H]1CC[C@H](CO)CN1Cc1cccn1C 93739039 FOXILAUISDUQKS-NEPJUHHUSA-N 222.332 1.618 0 40 BDAB Cc1cc(N2C3CCC2CC3)n2ncnc2n1 515357178 HGOAYZBZFHYQOA-UHFFFAOYSA-N 229.287 1.564 0 40 BDAB CC(C)CNC(=O)Cc1cccc(N)c1 20185881 IKRSUZAINKMMQS-UHFFFAOYSA-N 206.289 1.584 0 40 BDAB CC(Br)(Br)C(=O)O 114433005 QVHNPERSEFABEH-UHFFFAOYSA-N 231.871 1.577 0 40 BDAB NC[C@@H](O)CNc1cc(Cl)ccc1Cl 5003983 XDMBRADTNWFEMF-SSDOTTSWSA-N 235.114 1.725 0 40 BDAB Cc1cc(=O)[nH]c(NCc2ccc(F)cc2)n1 5183577 CCBBKGCEMPLFAB-UHFFFAOYSA-N 233.246 1.830 0 40 BDAB CCn1cc(-c2nnsc2C(=O)O)cn1 12399083 MSDALYQUFICNTJ-UHFFFAOYSA-N 224.245 1.120 0 40 BDAB CC[C@@H](C)[C@H](C(=O)O)n1cccc1C=O 12404610 ZRGWPEFIQVEQTO-PSASIEDQSA-N 209.245 1.972 0 40 BDAB O=C(NCc1ccccc1F)c1ccc(=O)[nH]c1 16050813 ANWXHSVCUKKDBV-UHFFFAOYSA-N 246.241 1.444 0 40 BDAB COC[C@@H](C)NC(=O)COc1ccc(F)cc1 19935093 YBUIURVLKCDLDN-SECBINFHSA-N 241.262 1.356 0 40 BDAB Cc1cc(-c2ncc[nH]2)nc([C@@H]2CCCN2)n1 205687253 PDTGXIBBVZHOSV-VIFPVBQESA-N 229.287 1.600 0 40 BDAB CC(C)(C)C(=O)N[C@@H]1CCN(c2ccccn2)C1 152429437 QDXJXQMWRYUNJR-LLVKDONJSA-N 247.342 1.823 0 40 BDAB CCCn1nccc1CNCCN(CC)CC 159965759 UFUZNMCYHHDGHM-UHFFFAOYSA-N 238.379 1.725 0 40 BDAB CCOc1cccc(N2CCNCC2)c1 2556451 SNOLWZPEAPGOOD-UHFFFAOYSA-N 206.289 1.495 0 40 BDAB in-vitro Nc1ccc(C2(C(=O)O)CCOCC2)cc1 36155123 DDHQPUFTHQUUFT-UHFFFAOYSA-N 221.256 1.402 0 40 BDAB in-vitro O=C(O)/C=C\C(=O)N1CCc2ccccc21 100499461 XCYGCNJVPDEBPR-WAYWQWQTSA-N 217.224 1.217 0 40 BDAB c1cn(Cc2noc(C3CCCCC3)n2)nn1 128053216 KUMCKPHQDJGYMT-UHFFFAOYSA-N 233.275 1.757 0 40 BDAB Clc1cccnc1CN1CCn2nncc2C1 528539569 SCEKORXTVBDDDY-UHFFFAOYSA-N 249.705 1.342 0 40 BDAB CNC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C)cc1 30463415 ZIROSSVMJZRSJC-JOYOIKCWSA-N 246.310 1.318 0 40 BDAB CC[C@@H]1CN(C(=O)c2ccco2)CCO1 40497506 JWUVTXWIJYELSR-SECBINFHSA-N 209.245 1.531 0 40 BDAB COc1ccc(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)nn1 101274935 YFDWBLIIPJXINY-RKDXNWHRSA-N 247.298 1.213 0 40 BDAB O=C(/C=C/c1ccco1)NCCC(=O)NC1CC1 32817761 PWIRNKAIKKBPPI-AATRIKPKSA-N 248.282 1.078 0 40 BDAB Cc1ccc(N[C@H]2CC(=O)N(C3CC3)C2=O)cc1 102573528 YWFFUBVYZPEFFV-LBPRGKRZSA-N 244.294 1.697 0 40 BDAB Cc1cc(C)n2ncc(C(=O)N3CCCC3)c2n1 21922703 HQECLAJCHXWXHB-UHFFFAOYSA-N 244.298 1.582 0 40 BDAB CC(=O)CSc1nnc(NC(C)=O)s1 252916 XHFXZMBIFXKZQV-UHFFFAOYSA-N 231.302 1.178 0 40 BDAB CNC(=O)c1ccc2c(O)[nH]c(=S)nc2c1 47056122 GLAGWNHZRILTPQ-UHFFFAOYSA-N 235.268 1.358 0 40 BDAB COc1ccc(OC)c(NC2=NCCO2)c1 1639076 QMKKYQIMEGYVDH-UHFFFAOYSA-N 222.244 1.502 0 40 BDAB CCCC(CCC)=C1C(=O)NC(=O)NC1=O 1714778 PFSFTTVEOHFHEE-UHFFFAOYSA-N 224.260 1.249 0 40 BDAB C=CC(=O)NC[C@H]1CCN(CC(F)(F)F)C1 37485274 BJTUDPAAJKJISX-MRVPVSSYSA-N 236.237 1.173 0 40 BDAB CN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccnn1C 104187332 UANFIUNYQWTHPT-GARJFASQSA-N 231.299 1.595 0 40 BDAB CCOC(=O)/C(O)=C\c1cc(OC)cc(=O)o1 104281123 UNWIJHNOFQKXPG-WEVVVXLNSA-N 240.211 1.110 0 40 BDAB CCCNC(=O)C(=O)Nc1ccccc1Cl 3072888 HCUIHCVUVPUKNW-UHFFFAOYSA-N 240.690 1.805 0 40 BDAB C[C@@H](Cn1cccn1)NCC1(O)CCCCC1 42539933 MQLLZTJZNPOLFP-LBPRGKRZSA-N 237.347 1.556 0 40 BDAB COc1ccc(OC)c2c1cc(C(N)=O)n2C 8416886 FRPDPVYNXSNRML-UHFFFAOYSA-N 234.255 1.294 0 40 BDAB CCNCc1ccc(-n2ccnc2)cc1 34652270 JBBNMTOOBWNFIZ-UHFFFAOYSA-N 201.273 1.982 0 40 BDAB CCN(CC)c1ccc(C(N)=O)cc1N 9239572 JLHKSOIDNWWMHI-UHFFFAOYSA-N 207.277 1.214 0 40 BDAB CCCCNC(=O)NCCCN1CCCC1=O 58018105 YMMGPMWNPDMZJA-UHFFFAOYSA-N 241.335 1.098 0 40 BDAB C[C@@H](N)CC(=O)N(Cc1ccncc1)C1CC1 37803433 VUOVUNGGCHYOAI-SNVBAGLBSA-N 233.315 1.310 0 40 BDAB C[C@@H](NC(=O)Cn1ccnc1)c1ccc(F)cc1 10809611 SAYQBFBNTHVBIO-SNVBAGLBSA-N 247.273 1.900 0 40 BDAB COC(=O)[C@@H](C)C(=O)c1ccccc1F 62774998 YDUBMRNHRHAUDX-ZETCQYMHSA-N 210.204 1.818 0 40 BDAB Cc1cccc(OCc2nnc(N)o2)c1C 26473011 KGMMUBDPRPELEK-UHFFFAOYSA-N 219.244 1.848 0 40 BDAB NC(=O)CSc1ccc2c(c1)OCCO2 5018951 YFOACYXAGHCTEG-UHFFFAOYSA-N 225.269 1.035 0 40 BDAB COCCNC(=O)/C=C/c1ccc(F)cc1 6126545 ZXENAAJBXZGWSL-QPJJXVBHSA-N 223.247 1.602 0 40 BDAB CC[C@@H](C)[S@@](=O)c1snnc1C 5197087 PLAUHMOYRZLVSA-KQDJYFMNSA-N 204.320 1.753 0 40 BDAB Cc1nc(SC(C)(C)C(=O)O)[nH]c(=O)c1C 14628895 SNXOBCGUUZXXAU-UHFFFAOYSA-N 242.300 1.342 0 40 BDAB CCCCS(=O)(=O)Nc1nnc(CC)s1 27931692 YWVKMSNJVPNRJH-UHFFFAOYSA-N 249.361 1.642 0 40 BDAB C[C@@H](Nc1cccc2c1CCCC2)C(N)=O 9377132 CRFNADBPYBMBEG-SECBINFHSA-N 218.300 1.851 0 40 BDAB C[C@@H]1Cc2cc(S(N)(=O)=O)cc(Cl)c2O1 68591593 IMERWYAAWSZQTK-RXMQYKEDSA-N 247.703 1.311 0 40 BDAB in-vitro CCC[C@@H](NC(=O)c1ncoc1C)C(=O)OC 91142757 BEOSZMURZWRDDW-MRVPVSSYSA-N 240.259 1.055 0 40 BDAB CN(C)C(=O)CNc1cc(CO)ccc1Cl 69559974 PWTXUUCAIAQTKD-UHFFFAOYSA-N 242.706 1.332 0 40 BDAB c1ccc(CNc2cncc3ncnn23)cc1 95456964 PQSLYTWYKFKHTF-UHFFFAOYSA-N 225.255 1.736 0 40 BDAB Nc1cccc(Cc2nc3ccc(N)nc3[nH]2)c1 94263837 GDHOWDQSLOWMIQ-UHFFFAOYSA-N 239.282 1.713 0 40 BDAB CSC[C@@H](C)C(=O)NCC1(O)CCC1 73877904 MKNDCPMNBNKLRY-MRVPVSSYSA-N 217.334 1.017 0 40 BDAB CCN(C(=O)Cn1ccnn1)C1CCCC1 75104690 BDUYXICSCIZDNN-UHFFFAOYSA-N 222.292 1.069 0 40 BDAB Cc1ccccc1CCCN(C)S(C)(=O)=O 89689323 OTVJJTNHYRBRNO-UHFFFAOYSA-N 241.356 1.819 0 40 BDAB O=C(Nc1ccccc1)c1cccc[n+]1[O-] 45930477 XWQCMGOIAPCVCI-UHFFFAOYSA-N 214.224 1.572 0 40 BDAB CCOc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 69272640 QNEMMXAGKMARRO-NWDGAFQWSA-N 235.283 1.473 0 40 BDAB CNC[C@H](OC)c1cc(OC)ccc1OC 62711429 AYNGVSXGUIWWEZ-LBPRGKRZSA-N 225.288 1.611 0 40 BDAB O=C(O)c1cnn2c1OCC1(CCC1)C2 521396110 YZJUMWFTMUXIDY-UHFFFAOYSA-N 208.217 1.144 0 40 BDAB Cc1oc(Br)nc1C(=O)O 75842716 WTOVWHRBODPTLE-UHFFFAOYSA-N 205.995 1.444 0 40 BDAB CC(C)(C)OC(=O)C1(CO)CCCC1 34076504 WERJMFAMAFYNBN-UHFFFAOYSA-N 200.278 1.881 0 40 BDAB CN1CC[C@H](Cc2cc(N(C)C)ncn2)C1 72381292 VBTISXPZWRQJSQ-SNVBAGLBSA-N 220.320 1.037 0 40 BDAB CN[C@H](C(N)=O)c1cccc(C(F)(F)F)c1 37869945 CXRLZLYLPSLTOE-QMMMGPOBSA-N 232.205 1.451 0 40 BDAB CCc1ccc(-n2ncc(C(=O)OC)c2N)cc1 75440398 TYCDEWYMABUTAJ-UHFFFAOYSA-N 245.282 1.804 0 40 BDAB CC(=O)[C@@H]1C[C@@H](c2ccccc2)OC1=O 36404960 FGEUVZTUAALOEX-QWRGUYRKSA-N 204.225 1.880 0 40 BDAB CNc1nc(=O)n(Cc2ccccc2)s1 72226394 JQQGFKBYXRZSMM-UHFFFAOYSA-N 221.285 1.395 0 40 BDAB C[C@](CO)(c1ccccc1)N1CCCC1 70453379 FICWVYFJKDWVGY-ZDUSSCGKSA-N 205.301 1.990 0 40 BDAB CC1CCN(S(=O)(=O)C2CCCC2)CC1 40642726 JUWMFPSODIQEFX-UHFFFAOYSA-N 231.361 1.991 0 40 BDAB CCc1ccccc1NC(=O)CN1CCCC1=O 48708769 IIWVYZQLCOLAMJ-UHFFFAOYSA-N 246.310 1.810 0 40 BDAB CCCCn1nnc(C(=O)O)c1Br 225767102 PDTFLMNWQIRBJX-UHFFFAOYSA-N 248.080 1.539 0 40 BDAB COc1cccc([C@@]23C[C@H]2COC3=O)c1 225741756 LOMDJEXHNGBYDL-CABZTGNLSA-N 204.225 1.510 0 40 BDAB Cc1cnn([C@H](CN)c2cccc(F)c2)c1 42973208 HPQQZFZFPLBXPE-GFCCVEGCSA-N 219.263 1.879 0 40 BDAB O=c1cc(O)c2ccc(Br)cc2[nH]1 198607362 PSMKCAVVFSIDOE-UHFFFAOYSA-N 240.056 1.996 0 40 BDAB CN(CC1CCNCC1)CC1CCOCC1 42783267 CMMQCQDIOHGHBP-UHFFFAOYSA-N 226.364 1.344 0 40 BDAB CC(=O)N1CC2(CCNCC2)c2cc(C)ccc21 82141528 GKVHNBVPMWPMOT-UHFFFAOYSA-N 244.338 1.983 0 40 BDAB CCOC(=O)C[C@H]1CCCO[C@@H]1OCC 85397160 HULPERZOWKQZMO-KOLCDFICSA-N 216.277 1.729 0 40 BDAB COC(=O)c1snnc1C(C)(C)C 83581932 DKSNCNXQGZOFIU-UHFFFAOYSA-N 200.263 1.622 0 40 BDAB Fc1ccc(CN2C[C@H]3COC[C@H]3C2)cc1 96054904 LDJGRYCIZOHOAG-TXEJJXNPSA-N 221.275 1.904 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)C(C)(C)C 96524851 HJMQQCDHLRTZNJ-YUMQZZPRSA-N 207.339 1.183 0 40 BDAB COc1ccc(CN2CCC[C@@H](N)C2)c(C)c1 96523546 KISPTFPFIAPUTP-CYBMUJFWSA-N 234.343 1.927 0 40 BDAB CCCNC(=O)c1cc(Br)ccn1 98175358 FYCJOQXEDXLAOV-UHFFFAOYSA-N 243.104 1.984 0 40 BDAB CS(=O)(=O)[C@H]1C[C@@H]1c1ccc(N)cc1 96510115 UZKLJPAJSHIEBM-ZJUUUORDSA-N 211.286 1.169 0 40 BDAB NC(=O)C1(NC(=O)OCc2ccccc2)CCC1 261506823 BIGUPEBQIVJBFR-UHFFFAOYSA-N 248.282 1.321 0 40 BDAB C[C@H]1CC(c2ccccc2F)=NNC1=O 634583445 WMYXCFKHLGORSU-ZETCQYMHSA-N 206.220 1.686 0 40 BDAB CC(=O)OCC(=O)c1ccc(F)c(C#N)c1 390186117 LRQGWPYYMXZSHC-UHFFFAOYSA-N 221.187 1.443 0 40 BDAB COC(=O)C[C@@H]1COc2ccc(F)cc21 585656349 IIBBHOPHFBAFNW-SSDOTTSWSA-N 210.204 1.865 0 40 BDAB NC(=O)N1CC[C@@H]2CC[C@@]21c1cccnc1 899462083 OBAGEKVPBAXLRZ-CABZTGNLSA-N 217.272 1.471 0 40 BDAB CCOC(=O)c1ncn(CC(F)(F)F)c1N 44590240 MTGXAJLRGLOVLI-UHFFFAOYSA-N 237.181 1.204 0 40 BDAB C[C@@H]1CN2CCC[C@@H]2CN1Cc1ccco1 72397530 UIUNVKLEHFHLRL-VXGBXAGGSA-N 220.316 1.948 0 40 BDAB CCCC[C@H](C(=O)OC)N1C[C@@H](O)C(C)(C)C1 388232254 SEMILKGADUGKNI-GHMZBOCLSA-N 243.347 1.421 0 40 BDAB COc1cccc(-c2noc3c2CNCC3)c1 19200445 AXEZHAAUJFWFCB-UHFFFAOYSA-N 230.267 1.996 0 40 BDAB COC1=NN[C@H](SC(F)(F)F)C=C1 91252867 AGCATXAISOHVQK-RXMQYKEDSA-N 212.196 1.685 0 40 BDAB C[C@H]1CCC[C@H](Nc2ccc3nnnn3n2)C1 40511188 QNCXOIQNFXZPND-IUCAKERBSA-N 232.291 1.510 0 40 BDAB Nc1c(F)cccc1S(=O)(=O)C(F)(F)F 604221557 JRXCOTQIDXDMQM-UHFFFAOYSA-N 243.181 1.701 0 40 BDAB COc1ccc(C2=NC[C@H](C)N2)c(O)c1 5534161 GSHCIAWYWVRHMS-ZETCQYMHSA-N 206.245 1.139 0 40 BDAB CCn1nccc1C(=O)Nc1cccc(C)n1 13699175 BJZXIDLUCHROBG-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB NCC(=O)Nc1ccccc1SC(F)F 19478465 ARMQGFUXCCJQQD-UHFFFAOYSA-N 232.255 1.899 0 40 BDAB Cc1[nH]c2ccccc2c1S(C)(=O)=O 205391318 AKZUEFIBIJFQMC-UHFFFAOYSA-N 209.270 1.880 0 40 BDAB CCOC(=O)CNC(=O)N[C@@H]1CCCC[C@@H]1C 13328431 DVJFCXUPURPXLC-VHSXEESVSA-N 242.319 1.427 0 40 BDAB CC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2C 19021212 GFCCTWHSTVCVAE-JTQLQIEISA-N 221.304 1.570 0 40 BDAB CCCS(=O)(=O)c1ccc(CC(=O)O)cc1 35295889 LXQVTUDLBIWZKD-UHFFFAOYSA-N 242.296 1.497 0 40 BDAB O=S1(=O)CCC[C@H]1[C@H](O)c1ccccc1 1725671 MQYLMSZREIAQMO-WDEREUQCSA-N 226.297 1.297 0 40 BDAB O=C(O)[C@H](O)Cc1ccccc1Br 84379418 AYQJHOHINJJANF-MRVPVSSYSA-N 245.072 1.437 0 40 BDAB CCc1nccn1CC1CN(c2cnccn2)C1 2086882983 LNYJQDAGHUHPNB-UHFFFAOYSA-N 243.314 1.372 0 40 BDAB CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 13576396 CTYHYZJMIKQLAD-UHFFFAOYSA-N 247.298 1.383 0 40 BDAB C[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N 62188657 PQUCEBXIEKEPHQ-NXEZZACHSA-N 206.289 1.081 0 40 BDAB Cn1cnc2c(NCc3ccccc3)ncnc21 25174 WWWMKWQCRJJMPZ-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB Nc1nccnc1C(=O)NCCCC1CCCC1 31146491 BDRNHOOHUPLEOY-UHFFFAOYSA-N 248.330 1.759 0 40 BDAB Nc1cc(SCc2cccnc2)nc(N)n1 125124 GJKAOMKYXXLCRP-UHFFFAOYSA-N 233.300 1.328 0 40 BDAB COC(=O)c1cc(-c2ccco2)n2nccc2n1 2758621 YYGVUCMTQOEHOY-UHFFFAOYSA-N 243.222 1.776 0 40 BDAB CCNS(=O)(=O)c1ccc(OC)c(Cl)c1 571878 DGAKZIUUAYICBX-UHFFFAOYSA-N 249.719 1.647 0 40 BDAB COc1ccccc1[C@@H](O)CNC(C)C 12359666 RLJUZSQHQRIUSG-NSHDSACASA-N 209.289 1.727 0 40 BDAB in-vitro C[C@@H](c1ccccc1)[C@@]1(C)NC(=O)NC1=O 1563563 IDDLNYIXRAHQFJ-QPUJVOFHSA-N 218.256 1.388 0 40 BDAB CCOC(=O)CN(C(C)=O)c1ccc(F)cc1 78385248 GQSKCTGWRZFSJU-UHFFFAOYSA-N 239.246 1.742 0 40 BDAB CC(=O)N1CN2C(=O)CC[C@H]2c2ccccc21 3588758 YNYVLIDIBWYRMS-LBPRGKRZSA-N 230.267 1.674 0 40 BDAB O=C(CCN1CC1)OC[C@@H]1C[C@@H]2C=C[C@H]1C2 4775906 YJJWAVDDGORMNZ-WOPDTQHZSA-N 221.300 1.448 0 40 BDAB O=C(Cc1cccc(F)c1)Nc1ncn[nH]1 23143284 YCHOTEYRFMBAAX-UHFFFAOYSA-N 220.207 1.125 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)c2ccncc2)ncn1 84116892 AWFBTNWKQFJXKK-JTQLQIEISA-N 242.282 1.671 0 40 BDAB O=C(Nc1nnc2n1CCCC2)c1ccncc1 97057798 OYTLDKYHHJQLPV-UHFFFAOYSA-N 243.270 1.262 0 40 BDAB Cn1ccc(NC(=O)c2ccsc2)n1 24475294 GFJFHDZFXBZGBL-UHFFFAOYSA-N 207.258 1.734 0 40 BDAB Cn1c(Cc2csc(N)n2)n[nH]c1=S 1237969 RYIDJWVZDWSQCF-UHFFFAOYSA-N 227.318 1.107 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@H]2C=C[C@@H]1C2 34529346 NQIZWJGHIYDHRL-JGVFFNPUSA-N 209.245 1.708 0 40 BDAB in-vitro NC(=O)c1cccc(CNC(=O)C2CCCC2)c1 25333107 LGWMHJKNGYHIEX-UHFFFAOYSA-N 246.310 1.592 0 40 BDAB C[C@@H]1CCCCN1Cc1cc(N)n(C)n1 58083855 FAUBRMXALMACSJ-SECBINFHSA-N 208.309 1.377 0 40 BDAB COC(=O)CCCCCNC(=O)C=C(C)C 35153592 BRAQUXSSBCWPKM-UHFFFAOYSA-N 227.304 1.802 0 40 BDAB CCCN1C(=O)N[C@H](Cc2ccccc2)C1=O 35133101 ZHJVNUNYXWFGGK-LLVKDONJSA-N 232.283 1.560 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 22124461 RQMIFKCUJNNDDE-SNVBAGLBSA-N 233.267 1.603 0 40 BDAB COc1ccc(CC[C@H](N)C(=O)O)c(OC)c1 57955406 VOUNXUPUQUYGLI-JTQLQIEISA-N 239.271 1.048 0 40 BDAB CC(C)C[C@@H](N)C(=O)N[C@@H](C)c1ccco1 35738303 QVDMUXFZYUXPLN-VHSXEESVSA-N 224.304 1.830 0 40 BDAB CONC(=O)c1ccc(Br)cc1F 58157344 JPJBYAMWNOLMPC-UHFFFAOYSA-N 248.051 1.879 0 40 BDAB Cc1c/c(=N/c2ccc(O)cc2)n2ncnc2[nH]1 102491482 RQJJGYIGIIYVSL-WJDWOHSUSA-N 241.254 1.304 0 40 BDAB CCC[C@@]1(c2ccccc2)NC(=O)NC1=O 2170186 NLEOJRZVVDXEBJ-LBPRGKRZSA-N 218.256 1.521 0 40 BDAB in-vitro O=C(NCc1cccc(F)c1)n1ccnc1 28758946 AUAPPSNYKSWORN-UHFFFAOYSA-N 219.219 1.780 0 40 BDAB COCC(=O)NC[C@@H]1C[C@@]12CCc1ccccc12 87421439 AEJQVTBAHOHWGT-WFASDCNBSA-N 245.322 1.653 0 40 BDAB COc1cc(CC2OCCO2)cc(OC)c1 2529066 LNBMRPISOPBVCR-UHFFFAOYSA-N 224.256 1.619 0 40 BDAB NCCCC(=O)NCCc1c[nH]c2ccccc12 11755417 UWDBCAKFWFAQRH-UHFFFAOYSA-N 245.326 1.566 0 40 BDAB Cc1ccc(C)n1-c1c(C(=O)O)cnn1C 11850969 KRNXOJQIIODTAI-UHFFFAOYSA-N 219.244 1.526 0 40 BDAB in-vitro CCN(C1CC1)S(=O)(=O)c1c(C)n[nH]c1C 37023019 HCGQLBILLKHEJI-UHFFFAOYSA-N 243.332 1.200 0 40 BDAB in-vitro COc1ccccc1NC(=O)Nn1cnnc1 2640220 SASDCINIMZLSPP-UHFFFAOYSA-N 233.231 1.062 0 40 BDAB CC[C@@H]1CCCCN1CCCNS(C)(=O)=O 13670161 QDKZSDUQUIEIOQ-LLVKDONJSA-N 248.392 1.190 0 40 BDAB COc1cc(C=O)c(OC)c2c1OCO2 14725471 BGMQYNBMPDQOCF-UHFFFAOYSA-N 210.185 1.245 0 40 BDAB Cc1ccc(OC[C@@]2(O)CCCNC2)cc1C 405205301 WYONNXUXCYMGJF-CQSZACIVSA-N 235.327 1.797 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)CCCN 4992777 IUDKNELYOVLCFB-JTQLQIEISA-N 218.300 1.703 0 40 BDAB CCOC(=O)C[C@](C)(N)c1ccc(OC)cc1 72210262 XVUZMMKWXVKLIL-ZDUSSCGKSA-N 237.299 1.822 0 40 BDAB CCOc1ccc([C@@H]2CN(C)C[C@@H]2N)cc1 217662345 GQILZPOUUGGDAF-STQMWFEESA-N 220.316 1.442 0 40 BDAB Cc1nc(C(C)(C)NCC(N)=O)sc1C 72866030 YUGDRSNVLZEIFZ-UHFFFAOYSA-N 227.333 1.070 0 40 BDAB C[C@@]1(CNC(=O)c2ccncc2)CCCC[C@H]1O 84673435 NLFQIAVNOOGHPG-OCCSQVGLSA-N 248.326 1.753 0 40 BDAB CC(C)(C)c1nnnn1Cc1ccccn1 95427878 RCFQTJMQWFNWAH-UHFFFAOYSA-N 217.276 1.414 0 40 BDAB O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1cccs1 85006712 CGSRSBMPGZTZOV-SFYZADRCSA-N 239.296 1.731 0 40 BDAB COC[C@@H]1CNCc2nn(CC3CC3)cc21 306136963 QHRUDBQXNPAXMY-JTQLQIEISA-N 221.304 1.126 0 40 BDAB CCOC(=O)c1cn2cccc(O)c2n1 36222617 UQEMHJITJNMLEM-UHFFFAOYSA-N 206.201 1.217 0 40 BDAB Cc1nccnc1[C@@H]1CCCN1c1cnccn1 72381621 PGTNNDKYFBOEGO-NSHDSACASA-N 241.298 1.917 0 40 BDAB NC(=O)[C@@H](c1cccc(F)c1)[C@H]1CCCCN1 38976990 YLGCEJFUJPOUQW-NEPJUHHUSA-N 236.290 1.537 0 40 BDAB C[C@@H](c1nccs1)N(CCO)C1CC1 79436089 DPDAHPFTWLGWBK-QMMMGPOBSA-N 212.318 1.661 0 40 BDAB CN1CCNC[C@@H](COCc2ccccc2)C1 72343644 XCJWQFPPLRMKPF-CQSZACIVSA-N 234.343 1.354 0 40 BDAB CC[C@H](CO)NC(=O)c1cc(F)cc(F)c1 35102853 XDPCBONMJRPIJJ-SNVBAGLBSA-N 229.226 1.466 0 40 BDAB COc1ccccc1[C@H]1CCCN1CCN 32553273 GSHJKQGKUVWUDF-GFCCVEGCSA-N 220.316 1.791 0 40 BDAB CN1CCC[C@@H](Cc2cnc(C(=O)O)cn2)C1 72344045 MFFRZZJVXWXOSV-VIFPVBQESA-N 235.287 1.059 0 40 BDAB Cc1ccc(NC[C@@H]2COCCN2)cc1 216592369 QUCUHEYXYGWUMO-GFCCVEGCSA-N 206.289 1.395 0 40 BDAB Cc1cc(N2CC(c3n[nH]cc3C)C2)ncn1 72381867 SFCPAWZTHIMCPS-UHFFFAOYSA-N 229.287 1.420 0 40 BDAB COc1ccnc(Br)c1N 71255344 JAABPGVJVYZBDJ-UHFFFAOYSA-N 203.039 1.435 0 40 BDAB Cc1nc(N(C)C)ccc1[C@H]1CCCN1 72218723 CNDMPEUFKDLJCO-LLVKDONJSA-N 205.305 1.881 0 40 BDAB COc1cc(/C=C\C(N)=O)ccc1OC(C)C 44263018 MXFMQIBWKGRPFU-ALCCZGGFSA-N 235.283 1.981 0 40 BDAB Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1C 42573138 VFKRTIYLLFYGGJ-QMMMGPOBSA-N 227.333 1.682 0 40 BDAB COc1cccc(-c2cnc(CCC(N)=O)o2)c1 224842177 VALWAWLNJPAHRG-UHFFFAOYSA-N 246.266 1.768 0 40 BDAB Cc1oc([C@H](N)C(=O)O)cc1Br 85392522 TXHAQBMLDIRGEK-LURJTMIESA-N 234.049 1.435 0 40 BDAB CC(C)(C)OC(=O)C[C@H](N)c1ccccn1 228957728 ITLKZZZEPMFVAA-VIFPVBQESA-N 222.288 1.813 0 40 BDAB COC(=O)c1c(O)ccc2ncccc12 85398951 DKPAJWRNBBDOJR-UHFFFAOYSA-N 203.197 1.727 0 40 BDAB CCOCCN1CCN(C(=O)CC(C)C)CC1 193210381 OZBNZVOXIDPRSW-UHFFFAOYSA-N 242.363 1.213 0 40 BDAB O=C(OC[C@@H]1CC(=O)N(C2CC2)C1)c1ccco1 86060995 VOWBXENHAJKASN-SECBINFHSA-N 249.266 1.447 0 40 BDAB COC(=O)c1c(N)sc2c1CCCC2=O 84235562 WENGGJRLHYUZST-UHFFFAOYSA-N 225.269 1.636 0 40 BDAB c1ccc(-c2cn[nH]c2N2CCOCC2)cc1 196368527 MEKFBQHXENGBLF-UHFFFAOYSA-N 229.283 1.913 0 40 BDAB CCCCOC(=O)COc1ccc(CO)cc1 47874174 JAOFAZCFGRUNKH-UHFFFAOYSA-N 238.283 1.901 0 40 BDAB CC1CCC(O)(CN2CCSCC2)CC1 89922585 LDFQWCISTRHZDL-UHFFFAOYSA-N 229.389 1.976 0 40 BDAB CC1CCC2(CC1)CCN(S(C)(=O)=O)C2 95397252 ZMQGPKJTAVJGSO-UHFFFAOYSA-N 231.361 1.848 0 40 BDAB Nc1ccc(OC[C@@H]2CC2(F)F)nc1 96515605 VSJXESHGOXXDDI-LURJTMIESA-N 200.188 1.698 0 40 BDAB C[C@@H]1CCc2nn([C@H](C)C(=O)O)c(=O)cc2C1 95097463 ZGPKQMQNJCAROO-HTQZYQBOSA-N 236.271 1.014 0 40 BDAB Cc1cc(-c2nnc3sc(C)nn23)n(C)n1 95475709 MQORQQWHWBRONA-UHFFFAOYSA-N 234.288 1.203 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccco1 252517033 ZBOTWDDBFUHQSN-BDAKNGLRSA-N 209.245 1.098 0 40 BDAB CCn1ncc(NCc2cn(C)nc2C)c1C 256050923 HAEFYZFGQNFODI-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CCC(CC)[C@@H](C(=O)O)N1CCOCC1 41049881 TXDUCGUOBULJKP-JTQLQIEISA-N 215.293 1.208 0 40 BDAB biogenic,in-vitro O=c1nccc2n(C3CCCC3)ccn12 641726174 OIXUKLXNZOMHIQ-UHFFFAOYSA-N 203.245 1.611 0 40 BDAB COC(=O)C12CCCC(CC(=O)O)(C1)C2 575623962 ADFNMCBURFORSS-UHFFFAOYSA-N 212.245 1.585 0 40 BDAB CN(c1nc2c(F)cccc2o1)[C@@H]1CCNC1 581360329 VBHMUNXRXZPJFJ-MRVPVSSYSA-N 235.262 1.765 0 40 BDAB CC(C)(C)c1ccc(=N[C@H]2CC[C@@H]2O)[nH]n1 585297351 BDPJRQFQRVFUCE-IUCAKERBSA-N 221.304 1.131 0 40 BDAB O=C(Nc1ccc2[nH]cnc2c1)C1CC1 65006700 GRSKCLVTLGTGDA-UHFFFAOYSA-N 201.229 1.911 0 40 BDAB CNC(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2C)cc1 30463419 ZIROSSVMJZRSJC-BXKDBHETSA-N 246.310 1.318 0 40 BDAB O=C(O)[C@H]1CCCN(c2ccc(C3CC3)nn2)C1 888107015 NXQKUUMSQJJTAW-JTQLQIEISA-N 247.298 1.655 0 40 BDAB CCc1n[nH]c([C@@H]2COc3ccccc3O2)n1 48630708 ZAIIYBLGIKWFHQ-JTQLQIEISA-N 231.255 1.880 0 40 BDAB C=CC(=O)Nc1ccc(C(N)=O)cc1C 37006262 OQVLWENEOVKTCJ-UHFFFAOYSA-N 204.229 1.218 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1c1ccco1 195551318 YJIFMIDCSSZDJK-OPRDCNLKSA-N 249.266 1.664 0 40 BDAB COCCC[S@@](=O)c1cccs1 95428122 LSYVYAVLSCLTEY-LBPRGKRZSA-N 204.316 1.892 0 40 BDAB CC[C@@](C)(CCO)NC(=O)c1ccc[nH]1 97047578 SPYWVJQMABAKRA-NSHDSACASA-N 210.277 1.296 0 40 BDAB C[C@]1(O)CCCN(CCCN2CCCCC2)C1 97103383 FSAPCSSFMAFRRS-AWEZNQCLSA-N 240.391 1.709 0 40 BDAB O=C(NC1CN(c2ccccn2)C1)C1CCC1 1888834361 QVBBBUWVCPUAHD-UHFFFAOYSA-N 231.299 1.187 0 40 BDAB Cc1cnn(-c2cc(N3CCCC3)ncn2)c1 1888853575 HGNNLEPMPDWXNE-UHFFFAOYSA-N 229.287 1.571 0 40 BDAB COc1cccc(S(=O)(=O)C(F)F)c1 604221697 WNXCVLKRBYSIIW-UHFFFAOYSA-N 222.212 1.692 0 40 BDAB Nc1cc(S(=O)(=O)C(F)F)ccc1F 604221772 SOLPJOZTZHIETP-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB N=C(CCn1ccc2ccccc21)NO 1532500531 LORJIISSBWPSEW-UHFFFAOYSA-N 203.245 1.987 0 40 BDAB CCOC(=O)Cc1ccc(N2CCCC2=O)cc1 126483274 FBONSGPCRUJYPK-UHFFFAOYSA-N 247.294 1.919 0 40 BDAB O=C(NCCc1ccccc1)[C@@H]1CCCNC1 19413573 HRHYZXGCLISZSA-CYBMUJFWSA-N 232.327 1.345 0 40 BDAB COC(=O)c1cc(O)n(-c2ccccc2)n1 11692444 RBRKLYMMTKYHIE-UHFFFAOYSA-N 218.212 1.365 0 40 BDAB C[C@H]1C[C@H](C)CN(CC(=O)NC2CC2)C1 16958056 XXDNUFXGISTMFU-UWVGGRQHSA-N 210.321 1.243 0 40 BDAB COc1ccc([C@@H](O)CCN)cc1OC 19674814 DMCQSQHOGOFFDM-VIFPVBQESA-N 211.261 1.086 0 40 BDAB Fc1ccccc1CCCN1CCNCC1 19801370 IFBPZZVUODDKQP-UHFFFAOYSA-N 222.307 1.664 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc2c(c1)CCO2 166460004 FPVCKVJIKXWQKN-RYUDHWBXSA-N 247.294 1.098 0 40 BDAB CCCNC(=O)NCc1ccc(OC)cc1 10079855 GJCJDPTVWUEKRK-UHFFFAOYSA-N 222.288 1.904 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1ccccc1O 19840122 YIONPZZGQSPBEL-LLVKDONJSA-N 248.326 1.606 0 40 BDAB O=C(c1ccoc1)N1CCC2(CCNC2=O)CC1 96046698 CECGMMNPNIBHMI-UHFFFAOYSA-N 248.282 1.022 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H]1CCOC1 22013974 UKIWAWYDWRFUKS-YUMQZZPRSA-N 245.275 1.001 0 40 BDAB CC(C)(C)CN1CSC[C@@H]1C(=O)O 40449119 KHXAGJRPHYTRMT-SSDOTTSWSA-N 203.307 1.492 0 40 BDAB Cc1cc(S(N)(=O)=O)ccc1OC(C)C 32403393 VYTHPMOCHCLHHG-UHFFFAOYSA-N 229.301 1.430 0 40 BDAB Cc1cccc(CC(=O)N2CC[C@H](CN)C2)c1 52136912 HTKGWVRCNUISDD-CYBMUJFWSA-N 232.327 1.345 0 40 BDAB O=C(c1cnccn1)N1CCc2ccccc21 418334 GLKAOMGFFHUNAA-UHFFFAOYSA-N 225.251 1.680 0 40 BDAB CC1(C)C(=O)OCCN1C(=O)Cc1ccccc1 12193113 KCGKGGPPGPJKFR-UHFFFAOYSA-N 247.294 1.393 0 40 BDAB Cc1cc(=O)n2c3c(c(N)ccc13)OC2 1583336 LORPTFUHCGSKFI-UHFFFAOYSA-N 202.213 1.242 0 40 BDAB CCS(=O)(=O)[C@H]1CC[C@@H]1OC(C)(C)C 1703773 JTHASZYHXWDRHP-IUCAKERBSA-N 220.334 1.767 0 40 BDAB OCCOc1nc(Cl)nc(Cl)c1Cl 1757522 DUPKFGHOSMEFSG-UHFFFAOYSA-N 243.477 1.808 0 40 BDAB CCOC(=O)c1sc(SC)[n+](C)c1O 2022812 RTFUIZXTUDHAEE-UHFFFAOYSA-O 234.322 1.177 0 40 BDAB CCO[C@@H]1CCCN(Cc2nnc(C)o2)C1 71915705 BSGUYIMTKCVBLK-SNVBAGLBSA-N 225.292 1.379 0 40 BDAB CC[C@H](C)Sc1nc(OC)cc(=O)[nH]1 59417359 SHWRPYPHEAMRCS-LURJTMIESA-N 214.290 1.669 0 40 BDAB O=C(NC1CC1)c1cccc(N2CCCC2=O)c1 8077315 TZDYRHFHZDAWOJ-UHFFFAOYSA-N 244.294 1.706 0 40 BDAB NNc1ccc(Cc2ccccc2F)nn1 1393506 TYPFTDAUEYSXTH-UHFFFAOYSA-N 218.235 1.492 0 40 BDAB CC(C)NC(=O)c1ncn(-c2ccccc2)n1 34910347 VLNOXKHUGUAXGH-UHFFFAOYSA-N 230.271 1.406 0 40 BDAB CN[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1 53203315 XQAPNXODRNBAJZ-LLVKDONJSA-N 239.750 1.919 0 40 BDAB Cc1ccc(C(=O)NCC[C@H](C)C(=O)O)o1 87632510 JYRFIVFYLAGEGD-ZETCQYMHSA-N 225.244 1.429 0 40 BDAB N[C@H]1CCN(C(=O)c2cccc3[nH]ccc23)C1 50228776 DJPZDSDAIPIIRN-VIFPVBQESA-N 229.283 1.341 0 40 BDAB CC[C@@H](C(=O)Nc1cc(C)on1)N1CCCC1 27270995 NDQUVZWZTFSHBK-JTQLQIEISA-N 237.303 1.796 0 40 BDAB CCCNC(=O)CN1C[C@@H](C)C[C@H](C)C1 58018051 IUNUTYZIPHKMRS-QWRGUYRKSA-N 212.337 1.491 0 40 BDAB CS[C@H](C)C(=O)N[C@@H](C)[C@H]1CCCO1 48111136 QXVNOBLUGBXKHG-DJLDLDEBSA-N 217.334 1.422 0 40 BDAB COc1ccc2nc(-c3nnn[nH]3)ccc2c1 95192079 HBVZPYSCVYHRAD-UHFFFAOYSA-N 227.227 1.424 0 40 BDAB COc1ccc([C@H]2C[C@]2(CN)CO)cc1OC 62713408 AWXFMNQIYDUJFS-MFKMUULPSA-N 237.299 1.129 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC(n1cc(N)cn1)C2 110769076 OUIKAOYFYCUBTM-NXEZZACHSA-N 206.293 1.263 0 40 BDAB COC[C@@H](C)Nc1ccc2nnc(C3CC3)n2n1 84640444 KEMZIYIFNGFGKO-MRVPVSSYSA-N 247.302 1.449 0 40 BDAB CC(C)OC[C@@H](O)CNCc1ccccc1 26897419 QLYVFSDZZWKAMM-ZDUSSCGKSA-N 223.316 1.562 0 40 BDAB CNCc1cc2cccc3c2n(c1=O)CCC3 8879261 HOXBKJLVDHSBOU-UHFFFAOYSA-N 228.295 1.667 0 40 BDAB biogenic CCOC(=O)c1cc(C)nc2c1cnn2CC 48374399 PVIONXFRSWJYET-UHFFFAOYSA-N 233.271 1.936 0 40 BDAB CCOC(=O)c1ccc(N2CCNC2=O)cc1 48868097 QDAOIXGTIJENHG-UHFFFAOYSA-N 234.255 1.393 0 40 BDAB O=C(NCc1ccccc1)[C@@H]1CCCO1 6228399 OHOVPVPUYCVARV-NSHDSACASA-N 205.257 1.482 0 40 BDAB COc1ccc2ccccc2c1CNCCO 4695069 JGZPWDAUIBQIOU-UHFFFAOYSA-N 231.295 1.930 0 40 BDAB Cc1nc(-n2cccc2)sc1C(N)=O 67245686 UBZBBEZFWHBSFB-UHFFFAOYSA-N 207.258 1.341 0 40 BDAB COC(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1 69553404 FLZVNAUDBQHCMF-VIFPVBQESA-N 247.216 1.748 0 40 BDAB Cc1oc2ncn(CCCN(C)C)c(=N)c2c1C 9575412 BVYQUDYGRJSOAT-UHFFFAOYSA-N 248.330 1.677 0 40 BDAB in-vitro CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1 8772738 MJUQZIOCDRSGDY-UHFFFAOYSA-N 217.224 1.762 0 40 BDAB O=C(NCCN1CCCCCC1)[C@H]1CCCO1 71884711 KWSJUTIZBZFFNE-GFCCVEGCSA-N 240.347 1.158 0 40 BDAB CCn1nc(N)cc1CN1CCCC[C@H]1C 408717395 ZKTAGXCYRVNOHW-SNVBAGLBSA-N 222.336 1.860 0 40 BDAB C[C@H](Nc1cnn(C)c1)c1nc(C2CC2)no1 97059927 PCMKCXLPWPOWIY-ZETCQYMHSA-N 233.275 1.854 0 40 BDAB CCOC(=O)c1cccc(O[C@H]2CCCNC2)c1 38580814 WMAWGAIHPPOTLD-ZDUSSCGKSA-N 249.310 1.994 0 40 BDAB COC(=O)c1nnn(-c2cc(C)ccc2C)c1C 36639085 PKFZSWMDCOLROE-UHFFFAOYSA-N 245.282 1.979 0 40 BDAB CN(CC1(O)CCCC1)[C@H]1CCCC[C@@H]1O 125880526 NTQJWACWITTXLY-RYUDHWBXSA-N 227.348 1.527 0 40 BDAB CCN(CC)CCCNC(=O)c1ccco1 5453162 LPTHFHNNFPSIJK-UHFFFAOYSA-N 224.304 1.741 0 40 BDAB CCOC(=O)c1cn(CC2CCC2)nn1 603204852 WFSHPNKJRQFKEM-UHFFFAOYSA-N 209.249 1.255 0 40 BDAB COc1ccc(Cc2[nH]ncc2C(=O)O)cc1 71980898 NGZNBKXCEORNAZ-UHFFFAOYSA-N 232.239 1.707 0 40 BDAB C[C@H](CN)Oc1cccc(C(F)(F)F)n1 217584001 BDWACPHQEMCMSE-ZCFIWIBFSA-N 220.194 1.826 0 40 BDAB COC(=O)c1c(O)cnc2ccccc12 39953805 NHVBBJBFKMAMEH-UHFFFAOYSA-N 203.197 1.727 0 40 BDAB in-vitro c1ccc(CNCCOc2ccccn2)nc1 35287224 DLTPOKOEWYWQAP-UHFFFAOYSA-N 229.283 1.645 0 40 BDAB COc1cc(C(=O)O)n(-c2cccc(C)c2)n1 212324845 YHOOVEYQNJPTOZ-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB COCn1ncc(Cl)c(Cl)c1=O 39212813 VOTFVSJZSIUPDE-UHFFFAOYSA-N 209.032 1.154 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](OCCO)C1 79390463 RZOWYKKYZXAZAE-VIFPVBQESA-N 231.292 1.005 0 40 BDAB CC(C)N(Cc1ccc(F)cc1)C(=O)[C@H](C)N 79420312 BOXFSTFQGMTKEF-JTQLQIEISA-N 238.306 1.910 0 40 BDAB Cn1c(C(=O)O)cc2nc(Cl)ccc21 72322445 BXANDDWJKXDOEO-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB O[C@@H]1CC[C@H]1Nc1ncnc2ccccc12 378671680 KNZKOMOCXOQJJI-GHMZBOCLSA-N 215.256 1.565 0 40 BDAB COc1cc(N)cc(Cl)c1NC(C)=O 227146169 SGPBIVXDHKDQQD-UHFFFAOYSA-N 214.652 1.889 0 40 BDAB CNCc1c(Cl)nc(N)nc1Cl 83344902 MMAZIDZBNSWXHB-UHFFFAOYSA-N 207.064 1.085 0 40 BDAB CC[C@H]([C@@H](O)c1cccc(F)c1)S(C)(=O)=O 96519499 XEKIHNPWSOATBJ-MNOVXSKESA-N 246.303 1.682 0 40 BDAB O=C1C[C@@H](c2nc(-c3ccccc3)no2)CN1 96530762 HDOLSGWRZPHDCP-SECBINFHSA-N 229.239 1.340 0 40 BDAB CCCCN1CCN(C[C@H](N)C(C)C)CC1 96523755 LZOXQKYHVVESEX-ZDUSSCGKSA-N 227.396 1.387 0 40 BDAB CO[C@@H](C)c1nc(N)cc([C@@H](C)OC)n1 96529212 XPJAUZCQPWKTBS-RQJHMYQMSA-N 211.265 1.474 0 40 BDAB C[C@]1(O)CCNC[C@@H]1Oc1ccc(Cl)cc1 257335946 YMMWXJKVJQLHBS-RYUDHWBXSA-N 241.718 1.832 0 40 BDAB O=C(c1ccsc1)N1CCc2ncncc2C1 96122706 QDESMZWDKBTXEQ-UHFFFAOYSA-N 245.307 1.737 0 40 BDAB CC(C)CCn1ccc2[nH]nc(N)c2c1=O 575423295 MCIQIRWUZMLROL-UHFFFAOYSA-N 220.276 1.353 0 40 BDAB CC1CC(CN2C(=O)NCC(C)(C)C2=O)C1 902763228 BKOFJLVGFVSPKK-UHFFFAOYSA-N 224.304 1.611 0 40 BDAB CCOC(=O)C[C@@H](OCC)C(F)(F)F 885164209 SNIRUFFJTCEPHQ-ZCFIWIBFSA-N 214.183 1.907 0 40 BDAB c1coc(-c2nc(-c3cnccn3)no2)c1 84436658 ZHXVFLHRPFTCEA-UHFFFAOYSA-N 214.184 1.787 0 40 BDAB Cc1noc(C)c1CN[C@H](C)[C@H](C)C(=O)O 86302728 OQWYVBHLKQMZBB-NKWVEPMBSA-N 226.276 1.490 0 40 BDAB Cc1ccnc(N2C[C@@H]3CN(C4CC4)C[C@@H]3C2)n1 585383975 QFECVEUBLBPJJK-TXEJJXNPSA-N 244.342 1.315 0 40 BDAB Cc1csc(CNc2cnccc2CO)n1 96486281 QURXUTWKJIGTBW-UHFFFAOYSA-N 235.312 1.951 0 40 BDAB O=C(NCCCF)c1ccc(O)cc1O 97060306 QMTCTARIIFEJGK-UHFFFAOYSA-N 213.208 1.187 0 40 BDAB CCN1C(=O)NC(=O)/C(=C\c2ccc(C)o2)C1=O 555353 OSPHDDHNGKTSOC-RMKNXTFCSA-N 248.238 1.070 0 40 BDAB C[C@]1(C(=O)O)CCN1C(=O)OCc1ccccc1 114271607 KVJTUZMRAXZYDZ-CYBMUJFWSA-N 249.266 1.872 0 40 BDAB O=C1CC2(CCNCC2)Nc2ccccc2CN1 1615528753 BHAPPPYARFDJHR-UHFFFAOYSA-N 245.326 1.241 0 40 BDAB O=C(OCc1ccccc1)N1CC2(CCC2=O)C1 261507673 KZEVOQYGZZXHBM-UHFFFAOYSA-N 245.278 1.988 0 40 BDAB [O-][n+]1onc(-c2ccccn2)c1-c1ccccn1 5011939 AUJIRVMTNFRVHZ-UHFFFAOYSA-N 240.222 1.432 0 40 BDAB CC(C)NC(=O)C(=O)Nc1ccc(N(C)C)cc1 5251590 BTFBXJXORXMKFB-UHFFFAOYSA-N 249.314 1.216 0 40 BDAB CCOC(=O)NC(=S)Nc1ccn(C)c1 5828313 NSZWPWUGCYWFET-UHFFFAOYSA-N 227.289 1.468 0 40 BDAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(N)=O 12653394 RODFWRRWTVZHGA-WCQYABFASA-N 245.326 1.681 0 40 BDAB biogenic CCOC(=O)[C@H]1CCC[C@@H](C(=O)OCC)C1=O 17300880 JBOQXRQXAWAUPC-DTORHVGOSA-N 242.271 1.098 0 40 BDAB Cc1ncc(C(=O)N2CCCC2)c(C)n1 19937080 AISDBGBYBOZSIA-UHFFFAOYSA-N 205.261 1.329 0 40 BDAB NN[C@H](c1cccc(F)c1)C(F)(F)F 161778665 NOHNPNFLYKTIJT-SSDOTTSWSA-N 208.158 1.892 0 40 BDAB CCOCCN1CC[C@@H](c2ncc(C)[nH]2)C1 205683680 ZFERHVSTOGBKLF-LLVKDONJSA-N 223.320 1.544 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2 32013567 UAAGUSBYBOKQCT-RKDXNWHRSA-N 220.224 1.646 0 40 BDAB in-vitro C[C@@H](NC(=O)c1nccnc1N)c1ccccc1 32860439 JSFHBOLQHFBDOZ-SECBINFHSA-N 242.282 1.550 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccccc1OC 69610818 WRYWHGFAQINJIW-LBPRGKRZSA-N 248.326 1.578 0 40 BDAB CN(c1ccc2ccccc2n1)[C@H]1COC[C@H]1O 343636692 UOIFKYYLIHOWNV-QWHCGFSZSA-N 244.294 1.431 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)c1cc2ccccc2o1 585298363 UQPNTRMKLQRMBJ-VHSXEESVSA-N 231.251 1.686 0 40 BDAB Cc1cncc(O[C@H]2CN3CCC2CC3)n1 585651065 JSHNYPZVWNXPSB-NSHDSACASA-N 219.288 1.258 0 40 BDAB Cn1c(NO)nc2c3cccnc3ccc21 13282309 QYFQSQCBYZOECM-UHFFFAOYSA-N 214.228 1.923 0 40 BDAB in-vitro C[C@@H]1CN(C)CCN1C(=O)OCc1ccccc1 74755606 DUWACZABYIANHO-GFCCVEGCSA-N 248.326 1.959 0 40 BDAB OCc1ccc(OCC(F)(F)F)nc1 40882741 ZPXXCBWFBUPEGM-UHFFFAOYSA-N 207.151 1.515 0 40 BDAB in-vitro COCCNS(=O)(=O)/C=C/c1ccccc1 21870931 KBDQWQNOTRSXSZ-JXMROGBWSA-N 241.312 1.223 0 40 BDAB CC(=O)c1cccc(O[C@H](C)C(=O)O)c1 21959782 ZKXNUJJKVJQNHB-MRVPVSSYSA-N 208.213 1.741 0 40 BDAB in-vitro Cn1cnc(S(=O)(=O)Nc2ccccc2)c1 21927724 ALVIMIUWKRSUNY-UHFFFAOYSA-N 237.284 1.221 0 40 BDAB CCCOC(=O)[C@H](C(=O)O)c1cccs1 1671212 VLTUSXCLORGBLB-QMMMGPOBSA-N 228.269 1.870 0 40 BDAB CC1([C@H](N)Cc2c[nH]c3ccccc23)OCCO1 1681051 LIIUBAAOXQOUJT-CYBMUJFWSA-N 246.310 1.801 0 40 BDAB CC(C)C(=O)CN1C(=O)c2ccccc2C1=O 1715425 CKJAVTRPTYRMQT-UHFFFAOYSA-N 231.251 1.508 0 40 BDAB CCCOc1nnnn1-c1ccccc1 2029458 UTZYGYTXCPCVIH-UHFFFAOYSA-N 204.233 1.451 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@H]21 4285672 HIVYPZWBGZBBND-BGUQJKDNSA-N 230.263 1.290 0 40 BDAB CC[C@H](CO)NC(=O)Cc1ccc(OC)cc1 4666661 STHFONKILDHMDY-LLVKDONJSA-N 237.299 1.125 0 40 BDAB O=C([C@H]1CCCO1)N1CCc2ccccc21 804563 COFQUHDEHCWPGJ-GFCCVEGCSA-N 217.268 1.755 0 40 BDAB Cc1cccc(C(=O)N(CC(=O)O)C2CC2)c1C 37588430 XRLRLXIJXNORMD-UHFFFAOYSA-N 247.294 1.993 0 40 BDAB Cc1ncc(C(=O)Nc2ccncc2O)c(C)n1 97237529 JQGNTPJQQLNAJU-UHFFFAOYSA-N 244.254 1.446 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1ccoc1 42513745 WQHMJMPJCLYOEC-VIFPVBQESA-N 219.244 1.295 0 40 BDAB O=C(Nc1ccccc1F)c1c[nH]cn1 34100377 DPYAJCSMMZRZDO-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB in-vitro CN(Cc1ccccc1)C[C@@H]1CCNC1 34502430 OWDUMFUCVYNNMN-CYBMUJFWSA-N 204.317 1.728 0 40 BDAB O=C(O)C[C@H](CC(=O)NC1CC1)c1ccccc1 57536206 XOKXPERYTNSONI-NSHDSACASA-N 247.294 1.914 0 40 BDAB CC(C)N1CCC(N(C)C(=O)[C@H]2C[C@@H]2C)CC1 43506181 OCZOFCPATYYMBA-AAEUAGOBSA-N 238.375 1.974 0 40 BDAB CCCCS(=O)(=O)CCC(=O)OCC 34929138 BBUVZQDJKSULNZ-UHFFFAOYSA-N 222.306 1.155 0 40 BDAB COC(=O)NCC(=O)O[C@@H]1C[C@H]2CC[C@H]1C2 107336810 SOWSZRSYADABHH-XHNCKOQMSA-N 227.260 1.074 0 40 BDAB OCCNCc1ccc(Br)s1 20305942 CNISODFPQPLXRM-UHFFFAOYSA-N 236.134 1.593 0 40 BDAB CCOC(=O)[C@](C)(O)c1ccc(F)cc1 50976065 VQLZJDSUZRNHGT-LLVKDONJSA-N 212.220 1.596 0 40 BDAB CCS(=O)(=O)Nc1ccc(C(=O)O)cc1C 22143965 HPOLZOCORCDMKC-UHFFFAOYSA-N 243.284 1.455 0 40 BDAB Cc1c(COc2ccccc2N)cnn1C 20351874 PBCOMRMKZQSYTD-UHFFFAOYSA-N 217.272 1.890 0 40 BDAB Cn1cccc1/C=C1/SC(=O)NC1=O 2211173 DKLATRALPCENKQ-FNORWQNLSA-N 208.242 1.349 0 40 BDAB CSC(=S)NC(C)(C)CC(C)=O 2271586 VARFHUXZINIXAZ-UHFFFAOYSA-N 205.348 1.982 0 40 BDAB Cc1cc(C(=O)NCCn2ccnc2)c(C)o1 48345380 TZZYHTWCZMUITG-UHFFFAOYSA-N 233.271 1.523 0 40 BDAB CCN[C@@H](C(=O)O)c1ccc(F)c(F)c1 36379444 GMAIGTLFJPJQDO-SECBINFHSA-N 215.199 1.700 0 40 BDAB in-vitro COc1cccc2c1ccn2CCCN 59731485 NNKPAEKRLSGKCQ-UHFFFAOYSA-N 204.273 1.999 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCN2)cc1 11754415 DTYKOJRBMVPGJT-NSHDSACASA-N 204.273 1.686 0 40 BDAB C[C@H](N)c1ncc(Br)cn1 70947609 ZUZVRVFAUSSLNI-BYPYZUCNSA-N 202.055 1.259 0 40 BDAB in-vitro NC(=O)CCc1ccccc1Br 48671944 WDUFAWGXYGBILA-UHFFFAOYSA-N 228.089 1.867 0 40 BDAB C[C@@]1(CO)CC1(Br)Br 3882167 PADGJMYWLXIWPF-BYPYZUCNSA-N 243.926 1.875 0 40 BDAB Cc1nn(-c2ccccn2)c(C)c1C=O 19471948 MEKAOWILVRNTKP-UHFFFAOYSA-N 201.229 1.697 0 40 BDAB in-vitro c1ccc(C[C@H](NCC2OCCO2)C2CC2)cc1 97373855 NGRDIRFAGXCVBS-AWEZNQCLSA-N 247.338 1.970 0 40 BDAB O=C(O)/C=C/c1nnc(-c2ccccc2)o1 71519565 CERYHGKQURTJAM-VOTSOKGWSA-N 216.196 1.834 0 40 BDAB CCO[C@H](Cc1cccc(OC)c1)C(=O)O 118137258 MUAAFWXJBHEIKP-LLVKDONJSA-N 224.256 1.727 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)N[C@H]1C[C@H]2CC[C@H]1O2 110681733 GWSLMKCAQVDGLH-KXGXSXBTSA-N 238.331 1.746 0 40 BDAB CCC(CC)(CNC(=O)c1ccco1)C(=O)O 97020650 IQKITYZXUKSCPT-UHFFFAOYSA-N 239.271 1.900 0 40 BDAB COCCNCc1ccc(F)c(F)c1 19881139 WLIBNIDFLGCJEA-UHFFFAOYSA-N 201.216 1.701 0 40 BDAB Cc1cc(N[C@@H](C)[C@H](C)n2cccn2)nc(N)n1 72269687 OPBZFKHXXORSRH-UWVGGRQHSA-N 246.318 1.625 0 40 BDAB NC(=O)CNc1cccc(OC2CCCC2)c1 69383119 FYOKFSWOBCHGOT-UHFFFAOYSA-N 234.299 1.905 0 40 BDAB CCCCOC(=O)CNC(=O)[C@H]1C[C@@H]1C 71802070 FPZJCAOTBSIXRL-IUCAKERBSA-N 213.277 1.102 0 40 BDAB Cc1cccn(Cc2nc(CC(C)C)no2)c1=O 69846171 OUMIPIZGVKQJGN-UHFFFAOYSA-N 247.298 1.787 0 40 BDAB CN(CCc1ccccn1)CCN1CCCC1=O 71903185 ICGSYSNFLQYUTK-UHFFFAOYSA-N 247.342 1.178 0 40 BDAB Cc1cccc(NC(=O)N2CCC[C@H](O)C2)c1 9726609 PZWHRIDZNXGZBD-LBPRGKRZSA-N 234.299 1.984 0 40 BDAB Cc1cc(NC(=O)NC[C@@H](O)CC(C)C)no1 75126215 ZMUCPPHKPVZBMK-VIFPVBQESA-N 241.291 1.512 0 40 BDAB Cc1cccc(-c2ccc(C(N)=O)c(=O)[nH]2)c1 75117712 KOHWEFHOONDMPG-UHFFFAOYSA-N 228.251 1.449 0 40 BDAB CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H](C)C1 34689303 QYFKHMNKZMJIHM-HBNTYKKESA-N 212.337 1.618 0 40 BDAB C[C@](CO)(c1cccs1)N1CCOCC1 70453240 GMRASXWVQLTHCT-NSHDSACASA-N 227.329 1.288 0 40 BDAB CCOC(=O)c1ccc(OC)c(-n2cnnc2)c1 70461714 OQYYYGOXAWEYEB-UHFFFAOYSA-N 247.254 1.453 0 40 BDAB COC(=O)C[C@H](c1ccccc1)N1CCOCC1 31938704 ZHJGNAGPQCSWII-CYBMUJFWSA-N 249.310 1.623 0 40 BDAB Cc1cc(N2CCOCC2)ncc1C1=NCCC1 72219381 RTJPCWQQRHYEKI-UHFFFAOYSA-N 245.326 1.810 0 40 BDAB COC(=O)C[C@H](C)NCc1cccnc1 35748685 QEDOCTQYQYECEV-VIFPVBQESA-N 208.261 1.123 0 40 BDAB CCS[C@@H]1CC[C@@H](N(C)C[C@H](O)COC)C1 76070688 ARZZJJLKSVCRRZ-GRYCIOLGSA-N 247.404 1.600 0 40 BDAB COc1c(N)cc(C(=O)O)cc1CN(C)C 216096098 BCHTWGRTXWCMOW-UHFFFAOYSA-N 224.260 1.037 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H](N)c2ccccc2)CCCO1 61920325 GBJUGRJCSKLNMQ-YPMHNXCESA-N 248.326 1.324 0 40 BDAB Cc1ccc([C@@H]2OCCO[C@@H]2C(=O)O)cc1 217699622 KKAXGXBSBADJOU-QWRGUYRKSA-N 222.240 1.536 0 40 BDAB O=C1CCN(OCc2ccccc2)CC1 76639672 KLWBXZBDHNRVLZ-UHFFFAOYSA-N 205.257 1.783 0 40 BDAB O=C(O)c1cnc(C2CC2)nc1N1CCCC1 49469011 SREJQOIMQHFUDL-UHFFFAOYSA-N 233.271 1.652 0 40 BDAB Cc1nc2ncnc(N3CCSCC3)c2[nH]1 41123990 GHXHXSPLJJFAPR-UHFFFAOYSA-N 235.316 1.215 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(C2CC2)[C@H]1c1cccnc1 40162936 AIULLCUFHFFGCU-PWSUYJOCSA-N 246.266 1.218 0 40 BDAB CCCCCNc1ccc(N)cc1C(N)=O 41046228 GURDKCHLVCJQKI-UHFFFAOYSA-N 221.304 1.970 0 40 BDAB Cc1ccccc1CNC(=O)c1cc(N)n[nH]1 80635751 UOTIOBIIVXZEPG-UHFFFAOYSA-N 230.271 1.230 0 40 BDAB COCC(=O)c1c(C)cc(OC)cc1OC 43504802 RPRWASCUUGMBSS-UHFFFAOYSA-N 224.256 1.841 0 40 BDAB COC(CSc1nncn1C(C)C)OC 225449456 DWTAACXTUDWTPY-UHFFFAOYSA-N 231.321 1.570 0 40 BDAB Nc1nc2ncc3c(c2s1)CCCC3=O 40175513 SOUCPKUVWTVOIO-UHFFFAOYSA-N 219.269 1.793 0 40 BDAB O=C(NC[C@H](O)c1cccs1)C1CC1 49815006 PPGWWWBYAKANGO-QMMMGPOBSA-N 211.286 1.308 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(C)o1 229210068 NURKQWMARMRHQE-IUCAKERBSA-N 209.245 1.064 0 40 BDAB Cc1ccc(CNC(=S)Nc2cnccn2)o1 223906168 ALFNTPSHNCGSBS-UHFFFAOYSA-N 248.311 1.865 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2F)nn1 334800300 VMZFJSSMESEVII-DTWKUNHWSA-N 223.251 1.405 0 40 BDAB CNC(=O)CCOC(=O)c1ccc2[nH]ccc2c1 96452565 HMUIHTCOGMYPNH-UHFFFAOYSA-N 246.266 1.461 0 40 BDAB CCC[C@@H](N)CN(C)Cc1c(C)nn(C)c1C 96523988 VDFXLKMMNJIMSV-GFCCVEGCSA-N 238.379 1.596 0 40 BDAB COc1ccc(Cl)cc1C(=O)NC[C@@H]1CO1 95096836 GIIALNYFTZFYOT-MRVPVSSYSA-N 241.674 1.477 0 40 BDAB Cc1cc(C(=O)NC2CC(F)(F)C2)on1 335700292 XSDJZHCMFNRDOU-UHFFFAOYSA-N 216.187 1.511 0 40 BDAB O=C(N[C@@]12CNC[C@@H]1C2)OCc1ccccc1 91304718 FFNNFPWKLKSVTG-AAEUAGOBSA-N 232.283 1.275 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@H]1c1cccc(F)c1 242688187 VKDAXLOTUGJBND-VWYCJHECSA-N 243.303 1.054 0 40 BDAB O=C(O)[C@@H]1CC[C@@H]2[C@H](C[C@@H]3CCCN32)C1 242548471 LMMIQQXNABPYTE-VPOLOUISSA-N 209.289 1.724 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1[C@@H]2N 256053927 UEVQWWIIKCKFPR-DOLQZWNJSA-N 226.320 1.637 0 40 BDAB O=C(c1cocn1)N1CC2(C1)CC(F)(F)C2 677924479 XZTCWPFAJBJDPK-UHFFFAOYSA-N 228.198 1.546 0 40 BDAB CCOCCN1CCN(c2ccccc2)CC1 70921780 URMUNWBLWDZUBR-UHFFFAOYSA-N 234.343 1.845 0 40 BDAB Cc1nc([C@H]2CCCN2C(C)C)cc(=O)[nH]1 72356969 VFQFBJNKOMVKSO-LLVKDONJSA-N 221.304 1.624 0 40 BDAB O=C(N[C@H]1CCn2nccc2C1)c1ccsc1 244969063 GWVUOYVUDWXLNF-JTQLQIEISA-N 247.323 1.689 0 40 BDAB C[C@H](CO)SCC(=O)NC1CCCC1 96430337 BUPDPMZFXPKGON-MRVPVSSYSA-N 217.334 1.159 0 40 BDAB CN(C)C[C@@](C)(O)CN[C@H]1CCCC1(C)C 90778310 JXTGBXPGZWPMGC-AAEUAGOBSA-N 228.380 1.467 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CNCC[C@H]21 98088402 GSSIZLVUEGJKBB-QWHCGFSZSA-N 246.310 1.617 0 40 BDAB CCN(CC)C(=O)c1c(Cl)cnn1C 2740769 HOSQFFXFQNPRLC-UHFFFAOYSA-N 215.684 1.556 0 40 BDAB CCS(=O)(=O)N(C)c1cccc(OC)c1 81571863 SLFSYBYEUCYLCU-UHFFFAOYSA-N 229.301 1.481 0 40 BDAB CSCCN1CCC[C@@H](Cn2ccnn2)C1 95973125 YIXSZUHOJSAXRI-LLVKDONJSA-N 240.376 1.353 0 40 BDAB CCC[C@H](C)NC1(CCO)CCOCC1 96494878 FQEYQWAWSQDUDZ-NSHDSACASA-N 215.337 1.696 0 40 BDAB Cc1nnc(CN2CCC[C@@H]3CCC[C@@H]32)n1C 98015852 JZORZJKLJOHLGW-RYUDHWBXSA-N 234.347 1.888 0 40 BDAB CN(C)c1cc(F)c([Si](C)(C)C)cn1 198235783 OZHUTDHCBMYMGM-UHFFFAOYSA-N 212.344 1.832 0 40 BDAB Cc1nccc(N2C[C@H]3CCC[C@]3(CO)C2)n1 1888843699 VBNSUWAQYITMMD-DGCLKSJQSA-N 233.315 1.384 0 40 BDAB COC[C@H](C)NC(=S)NC1CCCCC1 6329801 RJAQBZAFAYOANK-VIFPVBQESA-N 230.377 1.818 0 40 BDAB COC(=O)[C@@H](N)Cc1ccc(OC(F)F)cc1 25337712 KBBVNSUCEDGBFZ-VIFPVBQESA-N 245.225 1.331 0 40 BDAB CCCCc1ccc(-c2nn[nH]n2)nc1 5784799 MLSHGCUPTROGPK-UHFFFAOYSA-N 203.249 1.604 0 40 BDAB CC(=O)N1C(=O)CCN(N=O)c2ccccc21 5378184 SPGCOZBXPRDGDE-UHFFFAOYSA-N 233.227 1.458 0 40 BDAB CCNC(=O)[C@H]1Cc2ccccc2S1 12907443 KYKDMOBKFTVWOM-SNVBAGLBSA-N 207.298 1.840 0 40 BDAB O=c1[nH]c2ccccc2c(=O)n1-c1ccccn1 15424753 KGCDDIURFFCFTR-UHFFFAOYSA-N 239.234 1.074 0 40 BDAB N[C@H](CC(=O)NC[C@H]1CCCO1)c1ccccc1 19440019 DMZJZKJDHOFBDB-CHWSQXEVSA-N 248.326 1.372 0 40 BDAB CCc1ccc(-n2nnc(C(=O)O)c2N)cc1 19894105 VKGPRLUGZAWQEN-UHFFFAOYSA-N 232.243 1.110 0 40 BDAB C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O 167455926 NTWBOFHYOIFFCE-ZYHUDNBSSA-N 235.283 1.636 0 40 BDAB C[C@@](N)(CCc1ccc(O)cc1)C(=O)O 19488497 HTCMWGAXVKSASC-LLVKDONJSA-N 209.245 1.127 0 40 BDAB biogenic,in-vitro CCC(=O)Nc1nnc2n1CCCS2 17248344 QSHJEAUORPONST-UHFFFAOYSA-N 212.278 1.122 0 40 BDAB CN(CCN1CCNCC1)Cc1ccccc1 20179795 AQKKSXVAGSAHBT-UHFFFAOYSA-N 233.359 1.024 0 40 BDAB in-vitro COC(=O)/C(=C\N(C)C)c1cccc(OC)c1 78502940 PRHYSLRZHMEOBQ-XFXZXTDPSA-N 235.283 1.771 0 40 BDAB Cc1cc[n+](-c2c(C=O)sc(=O)n2C)cc1C 495346 GSSZZHQYMKIPER-UHFFFAOYSA-N 249.315 1.153 0 40 BDAB CCc1ccccc1NC(=O)N[C@H](C)CO 40526464 KVOOZHFCGUITRF-SECBINFHSA-N 222.288 1.751 0 40 BDAB N=C(N)NCc1ccccc1Br 494671 VEWFHMVVHGDNPE-UHFFFAOYSA-N 228.093 1.432 0 40 BDAB O=C(Cc1ccccn1)c1ccc(O)cc1O 407265 VUQBDXYELPPNIE-UHFFFAOYSA-N 229.235 1.918 0 40 BDAB biogenic CC1(N)COP(=O)(Nc2ccccc2)OC1 1704623 NDHZDEZWPBQQSV-UHFFFAOYSA-N 242.215 1.971 0 40 BDAB Nc1ncnc2c1CN(c1ccccc1)C2 1705786 LXXJWVJBTGSDDG-UHFFFAOYSA-N 212.256 1.579 0 40 BDAB C[C@@H](Cc1ccccc1)[n+]1cc(=O)o[nH]1 6487319 ZCJVSRIBIXLXLR-VIFPVBQESA-O 205.237 1.059 0 40 BDAB O=C(NCC1CC1)C1[C@@H]2[C@@H]3C4CC5[C@H]3[C@H]5[C@@H]4[C@@H]12 100586362 WZVNWIOAJICPLB-NRLCTHPMSA-N 229.323 1.517 0 40 BDAB Cc1ccc(Nc2c(O)nc[nH]c2=O)cc1 8616131 VBVXISQEKXSPKD-UHFFFAOYSA-N 217.228 1.528 0 40 BDAB CNC1CCN(C(=O)c2ccc(C)nc2C)CC1 55329922 JPIKXSZBJVNCHS-UHFFFAOYSA-N 247.342 1.522 0 40 BDAB COC(=O)C1=C(O)/C(=C/c2ccccc2)NC1=O 104233242 VSJBIVZJKVBMLX-CLFYSBASSA-N 245.234 1.142 0 40 BDAB Cc1noc(C[C@@H](N)c2ccccc2)n1 21806821 DGYTXYALZMGNJZ-SNVBAGLBSA-N 203.245 1.621 0 40 BDAB Cc1nc(Cl)cc(N2CCOC[C@H]2C)n1 52836212 FWCHWKYIAZTVKN-SSDOTTSWSA-N 227.695 1.664 0 40 BDAB CCN1CCN(C[C@@H](O)C(C)(C)C)CC1 44114431 HJPFCJRBMXOYJT-LLVKDONJSA-N 214.353 1.031 0 40 BDAB OC1[C@H]2C[C@H]1CN(Cc1ccccc1)C2 100414245 NERPUNDHAOPKPP-RYUDHWBXSA-N 203.285 1.499 0 40 BDAB CC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1 3374967 PBAHLISBEZVUFP-UHFFFAOYSA-N 243.284 1.072 0 40 BDAB in-vitro CCCn1nccc1C(=O)NCc1cccnc1 28222443 DXUJTTOUZOGQJQ-UHFFFAOYSA-N 244.298 1.618 0 40 BDAB COc1ccc2c(c1)[C@]1(CCC2)COCCN1 306145635 LEMWYGNLZDAYFQ-AWEZNQCLSA-N 233.311 1.847 0 40 BDAB CC(C)NC(=O)[C@H]1CC(=O)Nc2ccccc21 12975929 AOOPKQKSBZKTMH-JTQLQIEISA-N 232.283 1.637 0 40 BDAB O=C(NCO)C12CC3CC(CC(C3)C1)C2 4017957 XFFZRCKRJQIWIG-UHFFFAOYSA-N 209.289 1.269 0 40 BDAB Cc1occc1C(=O)NCc1cnn(C)c1 27929073 BNIJSQALCZHNBM-UHFFFAOYSA-N 219.244 1.252 0 40 BDAB CC[C@H](C)NC(=O)c1ccccc1-n1cnnn1 65449535 JDAKZXVKBBGQIO-VIFPVBQESA-N 245.286 1.191 0 40 BDAB Cn1cccc1-c1csc(N2CCOCC2)n1 65447230 COWUPWVWRPSGIF-UHFFFAOYSA-N 249.339 1.985 0 40 BDAB NCCO[C@H]1CCN(Cc2ccccc2)C1 61702336 VPLOUQLMYCNBOS-ZDUSSCGKSA-N 220.316 1.236 0 40 BDAB CC(C)C(=O)NC[C@@H]1CCCN(C(C)C)C1 69036113 QCMOKYGCJWFHBU-LBPRGKRZSA-N 226.364 1.879 0 40 BDAB N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 84124191 GPYQCFFYXYYNET-SSDOTTSWSA-N 224.226 1.279 0 40 BDAB CC[C@H](C(=O)OCc1cccnc1)N(C)C 97117225 BCOAZLVMAPWVRO-LLVKDONJSA-N 222.288 1.465 0 40 BDAB CSc1cc(C(=O)Nc2cnccn2)ccn1 97146413 DIPNRKGQSWZGQB-UHFFFAOYSA-N 246.295 1.846 0 40 BDAB Cc1nnc([C@@H](C)N(C)CCCn2ccnc2)o1 95984087 FFQAEMSCSBKNKU-SNVBAGLBSA-N 249.318 1.658 0 40 BDAB Cn1cnc2cc(NC(=O)C3CC3)ccc21 74837543 PGYCQKSOLHUREN-UHFFFAOYSA-N 215.256 1.922 0 40 BDAB COC(=O)c1nccn1Cc1ccccc1 75852297 KBUXJKNIDYTSFX-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB NC(=O)c1cccn1Cc1ccccc1 32753606 GQXZQEPBBWMIJZ-UHFFFAOYSA-N 200.241 1.635 0 40 BDAB CC(C)[C@@H]1Nc2ccc(N)cc2NC1=O 74202822 JPRDTWZGQQOROB-JTQLQIEISA-N 205.261 1.657 0 40 BDAB N[C@@H]1CCCN(Cc2ccc(O)cc2)C1 38539858 JPAGPIYHOBHMCB-LLVKDONJSA-N 206.289 1.315 0 40 BDAB CCN1CCN(c2ccc([C@@H](C)O)c(C)n2)CC1 72224672 NJKFEJLINZNUAX-GFCCVEGCSA-N 249.358 1.585 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@H]1c1cnccn1 72381877 BXKCZCNIUSATKU-NSHDSACASA-N 243.270 1.177 0 40 BDAB COCC(=O)/N=c1/sc2ccccc2n1C 31298936 UCMBBSUBHWJCNM-VAWYXSNFSA-N 236.296 1.314 0 40 BDAB COc1ccc(SC2=NOCCO2)c(N)c1 39315681 LUCPMDDKQBRTLZ-UHFFFAOYSA-N 240.284 1.687 0 40 BDAB COCCn1c(N)nc2cc(C)ccc21 36899284 IAHDDMCAQRZEKY-UHFFFAOYSA-N 205.261 1.573 0 40 BDAB CCO[C@@H]1C[C@H](NCc2ncnn2C)C1(C)C 181840675 FWICURKQOKOFBM-VHSXEESVSA-N 238.335 1.108 0 40 BDAB COc1ncccc1CNC(=O)c1cc(C)no1 31320563 SYOHJRDCHWJLFT-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB Cc1c(C(=O)O)nc2ccccc2c1O 32501177 AKTDKXZEJOEMRT-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB CCOC(=O)[C@@H](C1CCCC1)S(=O)(=O)CC 217769977 WNAYGVZBPFTFPB-SNVBAGLBSA-N 248.344 1.543 0 40 BDAB CCN(CCO)c1c(N)cccc1Cl 37897171 RBZJDPYFRMMNNJ-UHFFFAOYSA-N 214.696 1.741 0 40 BDAB COC(=O)c1ccc(N2CCCC2=O)c(OC)c1 199822140 ZUKCJRLKHPXCMB-UHFFFAOYSA-N 249.266 1.609 0 40 BDAB Cc1c[nH]c(NC(=N)N2CCC(C)CC2)n1 49474260 DQVAAGITLSFUOF-UHFFFAOYSA-N 221.308 1.797 0 40 BDAB O=C(Nc1cnc2ccnn2c1)c1ccoc1 225574172 DDJXXTQFPACQNF-UHFFFAOYSA-N 228.211 1.575 0 40 BDAB COc1cc2c(cc1OC)[C@H](NN)CC2 199538525 XZLXTSOWYDGIMS-SECBINFHSA-N 208.261 1.154 0 40 BDAB O=C(N[C@@H]1CCN2CCCC[C@H]12)c1cccnc1 46998414 YKHUYYKHWVFIQV-CHWSQXEVSA-N 245.326 1.438 0 40 BDAB NCCc1cnn(Cc2ccccc2)c1 49796192 BRCMAXGJILBQNL-UHFFFAOYSA-N 201.273 1.433 0 40 BDAB in-vitro COCc1nc([C@@H](N)c2ccc(F)cc2)n[nH]1 95533295 NXSZYJBBXABQDN-JTQLQIEISA-N 236.250 1.138 0 40 BDAB CCCCC(=O)N1CC[C@H]2CC[C@@H](C1)N2 96058542 HYKZZTGDQZWUCC-MNOVXSKESA-N 210.321 1.530 0 40 BDAB CCc1noc(-c2cc(C3CCNCC3)n[nH]2)n1 96516105 BOOCAQWBWVLNGI-UHFFFAOYSA-N 247.302 1.489 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1ccccc1F 96519417 QZTRRKZIVKDVDX-KCJUWKMLSA-N 246.303 1.682 0 40 BDAB CCCOC1(c2cnn(CC)c2)CCNCC1 96525692 WSLZALXKYFSMTJ-UHFFFAOYSA-N 237.347 1.908 0 40 BDAB C[C@@H]1CC[C@H](C(=O)Nc2ccncc2F)O1 95979527 CMKZUXXGZDDFDG-GMSGAONNSA-N 224.235 1.727 0 40 BDAB COC(=O)c1[nH]cc(Br)c1C 26506878 GZBZIQHPQZDXHK-UHFFFAOYSA-N 218.050 1.872 0 40 BDAB in-vitro CC(C)N1CC=CC[C@H](C2CCNCC2)C1=O 257197496 BFQUJIHBFCIPTG-CYBMUJFWSA-N 236.359 1.799 0 40 BDAB NC[C@@H](O)c1cccc(OC(F)(F)F)c1 84991685 AQGZPXKBMIKDGM-MRVPVSSYSA-N 221.178 1.577 0 40 BDAB in-vitro O[C@@H]1C[C@H](c2ccccc2)N2CCSC2=N1 96118953 ZBBGMORRLSPVBM-GHMZBOCLSA-N 234.324 1.855 0 40 BDAB C[C@H]1COC(C)(C)CN1Cc1cnc2n1CCC2 668058304 MFYTVSBRIRBGTB-NSHDSACASA-N 249.358 1.829 0 40 BDAB OC[C@H](N[C@H](CO)C(F)(F)F)c1ccccc1 144059068 FUYRKQMJVXRJLA-VHSXEESVSA-N 249.232 1.233 0 40 BDAB CCCNC(=O)C[C@H](C)NC(=O)c1ccccc1 32736188 NNDAWJRUFBKPLQ-NSHDSACASA-N 248.326 1.721 0 40 BDAB C[C@H](NC(=O)[C@H](C)Oc1ccccc1)C(=O)O 33434476 PVNYUBVYNXAWMN-IUCAKERBSA-N 237.255 1.043 0 40 BDAB CCc1nnc(NC(=O)NC(C)C)s1 47463874 GDANVSMTYLHGBE-UHFFFAOYSA-N 214.294 1.630 0 40 BDAB Nc1ccccc1[C@@H](O)c1ccccn1 75601582 MRFXYELIVQCFSF-GFCCVEGCSA-N 200.241 1.746 0 40 BDAB in-vitro CC(C)(C)OC(=O)NCCSCCN 39094193 MYRODIPSUXCNAZ-UHFFFAOYSA-N 220.338 1.203 0 40 BDAB C[C@@H]1CCN[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]12 95643253 NNGQHFTWMLQAJL-GMTAPVOTSA-N 240.347 1.994 0 40 BDAB CCS[C@H]1CC[C@H](NS(C)(=O)=O)C1 89275004 PLEQPQUNJUASHF-YUMQZZPRSA-N 223.363 1.210 0 40 BDAB Cc1ccc(CNCC[S@](C)=O)cc1F 89643385 DJYSCSFYXBWULM-OAHLLOKOSA-N 229.320 1.602 0 40 BDAB CN(C)c1ncc(C#N)c(-c2ccccn2)n1 205673188 PGUBGHYRUABWIH-UHFFFAOYSA-N 225.255 1.476 0 40 BDAB COc1ccc(-c2nnc(N)o2)c(OC)c1 19268303 FAEFPTFXTUIMTB-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB in-vitro CCN(CC)C(=O)C(=O)Nc1ccc(F)cc1 5714916 JTXOAKOKWBZTPY-UHFFFAOYSA-N 238.262 1.633 0 40 BDAB CCCNCc1cc(OC)c(O)c(OC)c1 13651562 NPKYMIRDLVCNGF-UHFFFAOYSA-N 225.288 1.909 0 40 BDAB Nc1cc(=O)[nH]c(SCc2cccnc2)n1 16429950 TZUFMZVYFIMKSU-UHFFFAOYSA-N 234.284 1.039 0 40 BDAB CCCn1c(SC[C@H]2CCCO2)n[nH]c1=O 11597805 OVIYPQCSEGCUEE-MRVPVSSYSA-N 243.332 1.253 0 40 BDAB O=C(CCn1cncn1)NCc1ccc(F)cc1 10817032 LVFABXCUFKTLBK-UHFFFAOYSA-N 248.261 1.124 0 40 BDAB COc1cc(C2=NCC(=O)O2)ccc1C(F)F 1772715311 UDTNEKYUVRFRQU-UHFFFAOYSA-N 241.193 1.936 0 40 BDAB O=S(=O)(NC[C@@H]1CCCO1)C1CCCC1 40642731 GCWHZKKNJYOQKH-VIFPVBQESA-N 233.333 1.027 0 40 BDAB N#Cc1ccc(=NCCCc2ccccc2)[nH]n1 396959158 FCCBOFJSCNGVLH-UHFFFAOYSA-N 238.294 1.815 0 40 BDAB Cc1nnc(O[C@H]2CN3CCC2CC3)s1 585651858 HUHNKSAPVZERQF-VIFPVBQESA-N 225.317 1.320 0 40 BDAB CC(C)CNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100001653 MQZLINDXEIXGOM-MMWGEVLESA-N 237.299 1.282 0 40 BDAB Cc1nc2c[nH]c(-c3ccccc3)cn-2c1=O 100028403 JYQHFNUMLIRXCQ-UHFFFAOYSA-N 225.251 1.974 0 40 BDAB CNC(=O)c1cc2cc(OC)ccc2oc1=N 174981 AZYRDGZLORNHJT-UHFFFAOYSA-N 232.239 1.280 0 40 BDAB CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 268898 STTFHSQLULQTBA-QMMMGPOBSA-N 218.256 1.770 0 40 BDAB CC(=O)c1c[nH]c(C(=O)NCc2cccnc2)c1 12230433 VBSJFBOHGAWALN-UHFFFAOYSA-N 243.266 1.542 0 40 BDAB Nc1cc(F)ccc1-n1ccc(C(=O)O)n1 12396997 SSIYLIUHNJQXJK-UHFFFAOYSA-N 221.191 1.292 0 40 BDAB in-vitro COc1ccc(C[C@@H]2CCCN[C@@H]2C(=O)O)cc1 1563685 XUEGLYQRZTXZJX-AAEUAGOBSA-N 249.310 1.691 0 40 BDAB CN(C)Cc1cc(CN(C)C)cc(CN(C)C)c1 1694466 CQTGJMPFHKALGU-UHFFFAOYSA-N 249.402 1.871 0 40 BDAB COC(=O)[C@@H](CC(=O)O)C1CCCCC1 2572885 IYCUSOGFMJGUSU-VIFPVBQESA-N 214.261 1.831 0 40 BDAB OCCCNc1cnc2ccccc2n1 41872410 QUVWDPHHTCIMOV-UHFFFAOYSA-N 203.245 1.424 0 40 BDAB C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 34483962 FBWQLTARTKWGMT-SOYHJAILSA-N 244.287 1.403 0 40 BDAB in-vitro CC(C)c1nc(N2CCCC2)ncc1C(=O)O 43558405 QVSJPQYKTTXDOR-UHFFFAOYSA-N 235.287 1.898 0 40 BDAB Cc1ccc(CC(=O)Nc2cn[nH]c2)cc1 35237731 RMNFRTVCGHCUAQ-UHFFFAOYSA-N 215.256 1.899 0 40 BDAB COC(=O)CCC(=O)Nc1cccc(F)c1 57516874 VECHZIXLWRYPGY-UHFFFAOYSA-N 225.219 1.717 0 40 BDAB C[C@@H]1C(=O)N(C)c2ccc(C(=O)O)cc21 104449181 NVKUVMRZPCVUDR-LURJTMIESA-N 205.213 1.465 0 40 BDAB O=C1CN(Cc2ccco2)C(=S)N1C1CC1 12769550 KGTZCEGMBSBGLJ-UHFFFAOYSA-N 236.296 1.371 0 40 BDAB CCOc1ccccc1NC(=O)NCCOC 36179431 FINDNADGOAFWKO-UHFFFAOYSA-N 238.287 1.853 0 40 BDAB Cc1ccc(CNC(=O)COC(=O)C2CC2)cc1 3314030 MEJNUZUFEIYXSC-UHFFFAOYSA-N 247.294 1.564 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1ccoc1C 48324679 WCLMIKAGTUGYGG-LLVKDONJSA-N 236.315 1.802 0 40 BDAB Cn1cc(CNCc2cccs2)cn1 20139501 MSWNBBXKIUSSLL-UHFFFAOYSA-N 207.302 1.771 0 40 BDAB COc1ccc(C)c2cc(CN)c(=O)[nH]c12 11980234 ANLQUZFRCZXJHZ-UHFFFAOYSA-N 218.256 1.304 0 40 BDAB O=C(O)C1CCN(C(=O)C2CC=CC2)CC1 82865926 RCBVJRHFUAWXMD-UHFFFAOYSA-N 223.272 1.276 0 40 BDAB COCCNC(=O)N1CCC[C@@H]1c1ccccn1 48922603 OCOBXMALQWBJAF-GFCCVEGCSA-N 249.314 1.575 0 40 BDAB O=C(Nc1cn[nH]c1)c1ccc(F)nc1 69632448 NFMZHXFKTJDKHM-UHFFFAOYSA-N 206.180 1.196 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCc2cc(C(=O)O)ccc21 13448995 VHWQJLNKTOVFNF-LDYMZIIASA-N 245.278 1.930 0 40 BDAB COc1ccccc1CCCN1CCNCC1 19801378 UIUFFOIPDGYYLO-UHFFFAOYSA-N 234.343 1.533 0 40 BDAB Cc1ccc(N2C(=O)CNC2=S)cc1Cl 4205545 TUHQNQOPQGYRCX-UHFFFAOYSA-N 240.715 1.870 0 40 BDAB Cc1ccn([C@H](C)[C@@H]2CCCN2CCN)n1 22763120 TZNNEOLHPHZQRJ-NEPJUHHUSA-N 222.336 1.176 0 40 BDAB CC(C)(C)NC(=O)CN1CCc2ccccc2C1 15254100 YRSWJFIQYXIGBC-UHFFFAOYSA-N 246.354 1.959 0 40 BDAB CCOC(=O)[C@H](C#N)c1cccc(F)c1C#N 115981450 NKOUSNNLTVSVBY-SNVBAGLBSA-N 232.214 1.868 0 40 BDAB CC(C)(CC(=O)O)NC(=O)c1cccc(F)c1 82242217 AMLVFLKHUNGJFC-UHFFFAOYSA-N 239.246 1.809 0 40 BDAB Cc1cnn(CCNCc2c(C)noc2C)c1 69897372 MNXODCAMBUVENM-UHFFFAOYSA-N 234.303 1.586 0 40 BDAB COCCNC(=O)Cn1ccc2ccccc21 18179395 KGGNNYKSBQREKD-UHFFFAOYSA-N 232.283 1.404 0 40 BDAB COCC(=O)Nc1cc(OC)c(OC)cc1C 8708109 ARBDIPBCYULQPM-UHFFFAOYSA-N 239.271 1.597 0 40 BDAB CSCC[C@@H](CO)N[C@H]1CCCSC1 97084640 ZGOUXWWBODZQFY-UWVGGRQHSA-N 235.418 1.586 0 40 BDAB C[C@@H]1CN(C(=O)C2CCCCC2)CCN1 62570289 IJPAPOJGMLRQDT-SNVBAGLBSA-N 210.321 1.387 0 40 BDAB COc1ccc(CCC(=O)N2CCCOC2)cc1 74881364 IUQVGBVGCYHMSX-UHFFFAOYSA-N 249.310 1.834 0 40 BDAB Cc1nc(-c2nnc(-c3cncnc3C)o2)co1 216615121 RHIRQKGCQWWZTP-UHFFFAOYSA-N 243.226 1.798 0 40 BDAB COCCn1cnc(-c2ccccc2)cc1=O 38518083 QKETXTCXPNKXOX-UHFFFAOYSA-N 230.267 1.557 0 40 BDAB Cc1cccc(N2C[C@@H](C(N)=O)CC2=O)c1C 33434219 PXJZMJGVAHBNHN-JTQLQIEISA-N 232.283 1.142 0 40 BDAB CC(C)(C)NC(=S)Nc1ncccn1 34116561 JNWKVVRNTBPQSI-UHFFFAOYSA-N 210.306 1.562 0 40 BDAB CN(C1CC1)[C@H]1CCCC[C@@H]1NCC(=O)O 79419819 YXUKLOBWSFZEGE-QWRGUYRKSA-N 226.320 1.066 0 40 BDAB NC(=O)[C@]1(CCCc2ccncc2)CCCN1 72344214 AWOZLZPQDJHDAT-ZDUSSCGKSA-N 233.315 1.012 0 40 BDAB O=C(NC[C@@H]1CCNC1)OCc1ccccc1 39951987 QGZPSEQCVNAHGG-GFCCVEGCSA-N 234.299 1.522 0 40 BDAB COC(=O)CC(=O)CCc1cccc(OC)c1 48623137 NJVCJQGFWXEZRP-UHFFFAOYSA-N 236.267 1.760 0 40 BDAB CN1C[C@@H](N)[C@@H](c2c(F)cccc2Cl)C1 75071488 ITSXIPBLAYMTCS-OIBJUYFYSA-N 228.698 1.835 0 40 BDAB CCC(=O)NCCc1cc2ccccc2[nH]c1=O 41169181 UZLFXOQDMQJKIA-UHFFFAOYSA-N 244.294 1.597 0 40 BDAB CCc1ccc([C@H](CO)N2CCOCC2)cc1 70452923 GYDUNUHZGSBBCL-AWEZNQCLSA-N 235.327 1.615 0 40 BDAB Nc1nc(COc2ccccc2F)n[nH]1 40227606 SVYWSIJPMSVZJC-UHFFFAOYSA-N 208.196 1.105 0 40 BDAB OCC1CN(c2ccc(OC(F)(F)F)cn2)C1 225712597 UQRCYUQSDSTXOU-UHFFFAOYSA-N 248.204 1.409 0 40 BDAB c1ccc(N2CC[C@]3(CCOC3)C2)nc1 89883814 BLJQQAFZZKOSQY-LBPRGKRZSA-N 204.273 1.698 0 40 BDAB Cc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1F 85397824 XFXCUHQCJMUYJT-UHFFFAOYSA-N 244.229 1.556 0 40 BDAB CC(=O)Nc1cc(N2CCOCC2)c(N)cc1C 226263979 GXVXBXDYPDPKFS-UHFFFAOYSA-N 249.314 1.372 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2cccc(F)c2)O1 85394723 MTCZCJAKJZORIS-WPRPVWTQSA-N 224.187 1.515 0 40 BDAB O=Cc1cnc2nc(-c3ccccc3)nn2c1 82361822 DUSZKXJZRBGJFE-UHFFFAOYSA-N 224.223 1.604 0 40 BDAB CN(C1CCC(C)(C)CC1)S(C)(=O)=O 87287636 QUWFRRQSVNCVQR-UHFFFAOYSA-N 219.350 1.847 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)Nc1nccs1 89938245 UQLUKHCXVURCGH-MRVPVSSYSA-N 240.332 1.311 0 40 BDAB CC(C)(NC(=O)c1cc(Cl)ccn1)C(=O)O 40910358 FHZGPYQITPSXGM-UHFFFAOYSA-N 242.662 1.328 0 40 BDAB O=C(O)c1nc(Br)cn2ccnc12 95761646 WAWFNUFLTNAHLV-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)c1ccc(N)cc1 96518007 KGDVHTPMNLFSGG-QMMMGPOBSA-N 241.312 1.275 0 40 BDAB CNC(=O)Nc1ccccc1O[C@H]1CCOC1 98019343 NOEWBJGWKAUZIZ-VIFPVBQESA-N 236.271 1.606 0 40 BDAB Cc1cccc(C(=O)N2CCC3(CC2)COC3)n1 96051225 SFABJSZFMSBBPV-UHFFFAOYSA-N 246.310 1.643 0 40 BDAB CC(C)(C)c1[nH]ccc1S(C)(=O)=O 96532692 YLVUNDFGVLJPPI-UHFFFAOYSA-N 201.291 1.716 0 40 BDAB N[C@@H]1C[C@]12CCN(C(=O)OCc1ccccc1)C2 95742995 WENOQIOUQAFDMC-OCCSQVGLSA-N 246.310 1.746 0 40 BDAB O[C@H](Cn1cnc2ccccc21)C(F)(F)F 82680375 KBMFLXWMMNJZCU-SECBINFHSA-N 230.189 1.960 0 40 BDAB O=c1[nH]ccn2nc(-c3cccnc3)cc12 96516328 PDXNVCIWRFPKPH-UHFFFAOYSA-N 212.212 1.085 0 40 BDAB O=C(O)[C@@H]1C[C@@H](O)C[C@H](C(F)(F)F)C1 242547640 KPAITHZVKSRLMT-KVQBGUIXSA-N 212.167 1.411 0 40 BDAB CCc1ccc([C@@H]2[C@H](N)[C@H]2S(C)(=O)=O)cc1 242390286 AIPMMWQRUVROCI-WOPDTQHZSA-N 239.340 1.087 0 40 BDAB COc1cc(Br)nc2cnn(C)c12 520895256 WJHPHRGDUDZGIJ-UHFFFAOYSA-N 242.076 1.739 0 40 BDAB CN(Cc1ccccn1)[C@@H]1CCC[C@@H]2CNC[C@H]21 248156219 ZEFJJZJDPDVJSI-BPLDGKMQSA-N 245.370 1.902 0 40 BDAB CC(=O)NCc1cc([C@@H]2CCCN2)ccn1 257197934 NRYXORKZFVQINR-LBPRGKRZSA-N 219.288 1.142 0 40 BDAB CC(=O)OCC(=O)c1cc(F)c(F)c(F)c1 382680668 ATISXBBILGTWHR-UHFFFAOYSA-N 232.157 1.850 0 40 BDAB Cc1cc(C)n(-c2ccc(CCN)cc2)n1 21952602 LBJNLRDAEIHAJO-UHFFFAOYSA-N 215.300 1.990 0 40 BDAB O[C@H]1CCCN(c2cc(C3CCC3)ncn2)C1 828628667 RJZUKMUGJBFAFT-NSHDSACASA-N 233.315 1.705 0 40 BDAB N[C@H]1CCCS(=O)(=O)c2ccccc21 36928877 GJYAGSACOOAPDF-VIFPVBQESA-N 211.286 1.254 0 40 BDAB in-vitro CCCSCC(=O)OCc1noc(C)n1 84758765 XYHFDZJELGIKML-UHFFFAOYSA-N 230.289 1.564 0 40 BDAB O=C(Nc1cccnc1)N(CCO)C1CC1 78643911 AENFHPFOLUVERX-UHFFFAOYSA-N 221.260 1.070 0 40 BDAB COC1CC(CN2CC[C@@]3(CCNC3)C2)C1 703855413 LUKKIOZBLHVARG-WXRRBKDZSA-N 224.348 1.097 0 40 BDAB COC(=O)CCC(=O)NC1CCCCC1 40490359 CAOFDOLLDANBBX-UHFFFAOYSA-N 213.277 1.389 0 40 BDAB CCOC(=O)[C@H](F)C(=O)c1ccccc1 100100861 DTELMTOYSPFNNP-SECBINFHSA-N 210.204 1.771 0 40 BDAB O=c1[nH]c(S)nc2cc(Cl)ccc12 9940050 YMBHKXMQFOLKKJ-UHFFFAOYSA-N 212.661 1.865 0 40 BDAB in-vitro NCc1ccc(COC[C@H]2CCCO2)cc1 19386195 SWRQMNNRVSFTEL-CYBMUJFWSA-N 221.300 1.841 0 40 BDAB CCN(CC)C(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351978 PCZAZFDPMYGWHQ-QGKZMRNZSA-N 237.299 1.052 0 40 BDAB Cc1ccnc(S[C@@H]2CCS(=O)(=O)C2)n1 5943233 OPTUEQPTRQLFRF-MRVPVSSYSA-N 244.341 1.064 0 40 BDAB Cc1ccc(N)cc1S(=O)(=O)NC(C)C 11736953 KLFUQQSDHFGBSV-UHFFFAOYSA-N 228.317 1.264 0 40 BDAB CNC(=S)Nc1ccc(Br)cn1 13838078 KCAALCFRTQSNTP-UHFFFAOYSA-N 246.133 1.760 0 40 BDAB Cc1cccc(-n2ncc3c(NN)ncnc32)c1 16776715 DNNRILIYZPCBRP-UHFFFAOYSA-N 240.270 1.410 0 40 BDAB O=C1C=C(c2cccc(C(F)(F)F)c2)C(=O)N1 163263105 FJOUCFFFHUBHIK-UHFFFAOYSA-N 241.168 1.745 0 40 BDAB CC(=O)c1ncccc1I 166734805 FLUABVGRUPXXLB-UHFFFAOYSA-N 247.035 1.889 0 40 BDAB O=C(NCCn1ccnc1C1CC1)C1CCC1 225567003 UIFAOMJDMOYILJ-UHFFFAOYSA-N 233.315 1.677 0 40 BDAB CN1C(=O)CCc2cc(NC(=O)C3CC3)ccc21 8736280 UBEOSMBBHQTDNC-UHFFFAOYSA-N 244.294 1.944 0 40 BDAB CCNC(=S)NCCc1cccs1 16970053 CBWNFAGMKNZIBS-UHFFFAOYSA-N 214.359 1.775 0 40 BDAB CC1(C)CN(Cc2noc(C3CC3)n2)CCO1 97079074 VYPNLAGRFXOIRN-UHFFFAOYSA-N 237.303 1.558 0 40 BDAB Cc1nc(C(C)(C)O)n(-c2ccccc2)n1 202058 ZDAJSLOGXYNHMJ-UHFFFAOYSA-N 217.272 1.803 0 40 BDAB CC(=O)NC12CC3C[C@@H](C1)C(=O)[C@H](C3)C2 210840 DNADEDKIQXROFJ-PYDJHFLYSA-N 207.273 1.270 0 40 BDAB ON1C(c2ccco2)N(O)[C@@H]2CCCC[C@@H]21 300069 HIPNFZIQMQNKHY-SLHIUPAKSA-N 224.260 1.985 0 40 BDAB COc1ccc(-c2nc(CN)no2)cc1OC 8729374 QXELKDDREYMLDR-UHFFFAOYSA-N 235.243 1.213 0 40 BDAB CC(C)COC(=O)CCCNc1ncccn1 61244470 WPRJSJHKJHNXDR-UHFFFAOYSA-N 237.303 1.868 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)NC(C)(C)C 41749141 WUCNZTZCQFZGAI-RKDXNWHRSA-N 226.320 1.063 0 40 BDAB Nc1nc(N)c(Br)c(Cl)n1 1698534 REENKIULWYZNPE-UHFFFAOYSA-N 223.461 1.057 0 40 BDAB CN(C)CCOC(=O)c1ccc(C=O)cc1 1720511 VECUDHYXZCKUOH-UHFFFAOYSA-N 221.256 1.218 0 40 BDAB CC[C@@H]1S[C@@H](c2ccccc2)C(=O)NC1=O 1751604 RWFAFWXXVXKKJR-UWVGGRQHSA-N 235.308 1.896 0 40 BDAB CCN(CC)c1ccc(S(C)(=O)=O)c(N)c1 42783732 CJTGEXQDHJSKEO-UHFFFAOYSA-N 242.344 1.519 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccc(F)cc1F 24952145 XKUCPXIRZNPZEI-SSDOTTSWSA-N 228.242 1.270 0 40 BDAB Oc1ccccc1C(=S)NC[C@@H]1CCCO1 9188280 ZNPQWACUGSROPR-VIFPVBQESA-N 237.324 1.836 0 40 BDAB CC(C)N[C@H](C)c1nnc2ccccn12 35224395 NJRJEGISIOZWMV-SECBINFHSA-N 204.277 1.788 0 40 BDAB N=C1O[C@@H](c2ccccc2O)C(O)=C1O 104240480 IOKNFZVVGVGEBN-VIFPVBQESA-N 207.185 1.768 0 40 BDAB CCC(C)(C)NC(=O)[C@@H](C)S(=O)(=O)CC 71906319 INZOIWSDKCXFIB-MRVPVSSYSA-N 235.349 1.114 0 40 BDAB CN(C)c1cccc(C(=O)Nc2ccn(C)n2)c1 24473611 FSHDNCXTDSVIDZ-UHFFFAOYSA-N 244.298 1.738 0 40 BDAB CC(C)(C)c1nc([C@H]2CCCNC2)no1 62256952 ZXAADZDDAQZNCO-QMMMGPOBSA-N 209.293 1.834 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CO 36378460 FMATXKUIGQODAH-GMTAPVOTSA-N 214.305 1.983 0 40 BDAB COC(=O)c1cc(Cl)nc(OC)c1 29753718 DAPAXVAUEVRBGS-UHFFFAOYSA-N 201.609 1.530 0 40 BDAB in-vitro COc1ccc(C[C@@H]2CCCN2CC(N)=O)cc1 48580534 GHMKIEOZCJVWDP-LBPRGKRZSA-N 248.326 1.187 0 40 BDAB CCc1nnsc1C(=O)NCc1ccncc1 49065552 ZAOMHDUWHZIWJO-UHFFFAOYSA-N 248.311 1.426 0 40 BDAB CNC(=S)Nc1cccc2[nH]ncc12 13471020 ROLBCJOSTPZNOK-UHFFFAOYSA-N 206.274 1.479 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)no1 4018821 VUIUWTHYORELHD-OEIWMXHLSA-N 246.266 1.519 0 40 BDAB O=C(O)[C@H]1CS[C@H](C2CCCCC2)N1 6021905 NGEBHQSOFHCRQW-RKDXNWHRSA-N 215.318 1.682 0 40 BDAB c1ccc(CO[C@@H]2CO[C@]3(CCCNC3)C2)nc1 306143481 YDGFSAGIXANILO-UONOGXRCSA-N 248.326 1.509 0 40 BDAB CNC(=S)NNc1ccccc1Cl 5566424 OIYWJZFQKUMAQD-UHFFFAOYSA-N 215.709 1.761 0 40 BDAB CNCc1cccc(OCCN(C)C)c1 19776972 IRNGMQPGWPHNFO-UHFFFAOYSA-N 208.305 1.346 0 40 BDAB in-vitro C[C@H]1C[C@@H](C)CN(c2snnc2C(N)=O)C1 15202585 VQYRISWEYLCKCH-KNVOCYPGSA-N 240.332 1.119 0 40 BDAB O=C1CC[C@@H]2CN(Cc3ccccc3)C[C@H]2N1 72398473 GJKKQZRBXZTOFB-CHWSQXEVSA-N 230.311 1.397 0 40 BDAB NCc1ccnc(N2CCCCCC2)c1 15861518 VSENOOCPSWRKDW-UHFFFAOYSA-N 205.305 1.921 0 40 BDAB in-vitro COc1cccc(CC2(N)CCOCC2)c1 16718896 AXLKDEIHCXIRPK-UHFFFAOYSA-N 221.300 1.746 0 40 BDAB NC(=O)c1ccnc(N(CC2CC2)CC2CC2)c1 96429515 YMRJQOWQDGIHQG-UHFFFAOYSA-N 245.326 1.807 0 40 BDAB CC(=O)NCCCNC[C@H]1CCCC[C@H]1C 97086466 HEUUAYFTZUWFKI-DGCLKSJQSA-N 226.364 1.929 0 40 BDAB Cn1cc(NC(=O)NC2CCCCC2)cn1 72280736 DRBYGCKYVIBBEX-UHFFFAOYSA-N 222.292 1.874 0 40 BDAB CCC[C@H](C)C(=O)N(CC)CC(=O)NC 84740075 ATKPYAOFKVCVDX-VIFPVBQESA-N 214.309 1.017 0 40 BDAB CC(=O)NCCCS(=O)(=O)C1CCCCC1 95977411 ZNGDRSUGHBMDCK-UHFFFAOYSA-N 247.360 1.260 0 40 BDAB C[C@@H](c1ccncc1)N1C[C@H](C(=O)O)CC1=O 35692806 OIZWWQCQWBBCCF-WCBMZHEXSA-N 234.255 1.076 0 40 BDAB COc1cccc(O[C@H](C)C(=O)NC2CC2)c1 38754690 FYSDLKZMTIGVRT-SECBINFHSA-N 235.283 1.741 0 40 BDAB Nc1nccnc1C(=O)OCc1ccc(F)cc1 14059547 AMGOXMGDTQEGQA-UHFFFAOYSA-N 247.229 1.555 0 40 BDAB N[C@H](C(=O)O)c1ccc(-c2ccccn2)cc1 35633153 OIRSFXGWRBEMNE-LBPRGKRZSA-N 228.251 1.833 0 40 BDAB COCCCNC(=O)c1ccc(Cl)nc1 36922786 MVGONKLHUDIYKJ-UHFFFAOYSA-N 228.679 1.501 0 40 BDAB CCN(CC)C(=O)CC[C@@H]1CCCNC1 36757304 UDQJENQFICDNPM-NSHDSACASA-N 212.337 1.635 0 40 BDAB C[C@H](c1ccccc1)N1C[C@@H](CO)CC1=O 39645184 REDSEXWGKAYROX-MNOVXSKESA-N 219.284 1.588 0 40 BDAB COC[C@@H](OC)c1ccc(CC(=O)O)cc1 72220148 XWVVMGCFHRYHDE-LLVKDONJSA-N 224.256 1.648 0 40 BDAB Cc1c[nH]nc1[C@H]1CCN(Cc2nccn2C)C1 72381912 FQUKCUQSAMSRCW-NSHDSACASA-N 245.330 1.441 0 40 BDAB CCN1CCN([C@@H](C)c2nc(C)no2)CC1 44583600 JOPDLVNBDVWCAT-VIFPVBQESA-N 224.308 1.077 0 40 BDAB Cc1nnc(CN(C)Cc2cnc(C)s2)o1 44975977 JTIIZVACZHRWSY-UHFFFAOYSA-N 238.316 1.775 0 40 BDAB COc1ccc(-c2[nH]nc(C)c2N)cc1OC 49822820 FXVNHORFQGGCLJ-UHFFFAOYSA-N 233.271 1.985 0 40 BDAB O=C(NCc1ccccn1)c1cscn1 41499274 YOCXCMXZYVERJM-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB Cn1cc(C(=O)Nc2ccccc2F)nn1 41526733 HVXGWHKCYGQSSY-UHFFFAOYSA-N 220.207 1.207 0 40 BDAB O=C(/C=C/c1ccccc1)NCC[C@@H](O)C1CC1 77107511 VFSPSDOYHOADRR-VIIAAUOXSA-N 245.322 1.977 0 40 BDAB Cn1ccc(C(=O)OC2(C3CC3)CC2)cc1=O 96459785 MTNDJEWQCNLDQM-UHFFFAOYSA-N 233.267 1.485 0 40 BDAB COc1ccc(-c2c(N)cnn2CCO)cc1 96527573 XCVUEHGSVWUMLM-UHFFFAOYSA-N 233.271 1.133 0 40 BDAB CCCOc1c(C)cccc1CNCCO 95094859 SCXUCWXOBNEXHC-UHFFFAOYSA-N 223.316 1.866 0 40 BDAB CCOCCC1(CNS(C)(=O)=O)CCCC1 96472841 MTLAHSTWCSYUAW-UHFFFAOYSA-N 249.376 1.523 0 40 BDAB COC1CCN(c2ncc(Cl)cn2)CC1 359002229 LNUMCZHULHANOX-UHFFFAOYSA-N 227.695 1.745 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(C)s1 396889221 WRHCTXZASIJEAF-BDAKNGLRSA-N 225.313 1.533 0 40 BDAB CCc1ccc(C(=O)CC[C@H](N)C(=O)O)cc1 575410897 PSXIXSMYECPEJK-NSHDSACASA-N 235.283 1.624 0 40 BDAB COC[C@](C)(CNC(=O)c1ccoc1)OC 575614028 ZJUJNTAXUJHVTI-NSHDSACASA-N 227.260 1.061 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@H]1O 953114271 YFAUWRIIHXDPOT-IWSPIJDZSA-N 213.277 1.582 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)OC(C)(C)C2)on1 71831145 FMVDOKJLYNYXHD-VIFPVBQESA-N 238.287 1.623 0 40 BDAB CCCc1noc([C@H](C)N2CCOCC2)n1 44583704 FLBTWGSFKBGXDQ-VIFPVBQESA-N 225.292 1.415 0 40 BDAB CCOC(=O)CCn1nnc(-c2ccccc2)n1 36671306 HSUHCKHHACZXFB-UHFFFAOYSA-N 246.270 1.293 0 40 BDAB COc1ccc(-n2ccnc(Cl)c2=O)cc1 409423498 RZHFJSKMLBCMJR-UHFFFAOYSA-N 236.658 1.895 0 40 BDAB CCC(N)(CC)CNC(=O)c1ccccc1 79427296 PGFTZNCTFAFCOP-UHFFFAOYSA-N 220.316 1.934 0 40 BDAB COCCSCC(=O)N1CCCCCC1 40505704 KWTYXBQOBHXVLQ-UHFFFAOYSA-N 231.361 1.769 0 40 BDAB CCCC(=O)NCc1ccnc(N2CCCC2)n1 207979040 CBQMBYBCWITJLP-UHFFFAOYSA-N 248.330 1.493 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@@H]2C[C@H]2C1 106853595 HABXLQPYOJUDMR-JGVFFNPUSA-N 211.261 1.442 0 40 BDAB O=C(NC1CCC1)c1cn(CC2CCC2)nn1 1850304427 YFAWBKDFISLYDF-UHFFFAOYSA-N 234.303 1.361 0 40 BDAB CCCCN(CCCC)CCOCCO 5419509 SUQXWEWNHMAZRW-UHFFFAOYSA-N 217.353 1.898 0 40 BDAB Nc1nc(N)c2c(Br)cccc2n1 13207755 NPAVQJGHQXYNDS-UHFFFAOYSA-N 239.076 1.557 0 40 BDAB in-vitro CCOC(=O)COc1cccc2c1CCN2 32501096 BGXHIDHBBYHEBX-UHFFFAOYSA-N 221.256 1.597 0 40 BDAB in-vitro O=C1CCc2ccc3c(c2N1)NC(=O)CC3 5582636 QSRMTKMHEAGVAP-UHFFFAOYSA-N 216.240 1.456 0 40 BDAB Cc1cc2cccc(-n3cnnn3)c2o1 12446871 SFVYPOZESTXPAJ-UHFFFAOYSA-N 200.201 1.717 0 40 BDAB CNC(=S)Nc1cccc([C@@H](C)O)c1 16576745 RWXXAULFQJIVDI-SSDOTTSWSA-N 210.302 1.656 0 40 BDAB O=CN1C(=O)CC/C1=C\c1ccc2c(c1)OCO2 2507613 RHTFLZWPASNABN-BJMVGYQFSA-N 245.234 1.535 0 40 BDAB O=C(CCC(F)(F)F)N[C@H]1CCSC1=O 1888846793 SDFPXYACZSHYLO-YFKPBYRVSA-N 241.234 1.477 0 40 BDAB Cc1ccc(NC(=O)CN2CCN(C)CC2)cc1 22861304 YNWSFPLYSDATPT-UHFFFAOYSA-N 247.342 1.181 0 40 BDAB biogenic O=C(N[C@H]1COC[C@H]1F)C1CCCC1 585298796 JVANXZXVKORPCB-BDAKNGLRSA-N 201.241 1.030 0 40 BDAB Cc1nnc(OC[C@@H]2CCCN(C)C2)s1 585652700 SRSWZAPOXGYGKT-SECBINFHSA-N 227.333 1.567 0 40 BDAB CC(=O)N1C[C@H](c2ccccc2)CC1=O 177694 OSYUWSWNQKCLRQ-LLVKDONJSA-N 203.241 1.549 0 40 BDAB O=C(N[C@@H](O)C(F)(F)F)OCc1ccccc1 345603 HXWXCYLZKBKLEX-QMMMGPOBSA-N 249.188 1.794 0 40 BDAB O=C([C@@H]1COc2ccccc2O1)N1CCCCC1 365533 ITLYOOAPSZVURW-ZDUSSCGKSA-N 247.294 1.839 0 40 BDAB CN(Cc1ccccc1)C(=O)c1cnn(C)c1 32747676 HNIAWJPLOGTTAT-UHFFFAOYSA-N 229.283 1.692 0 40 BDAB CCOc1ccc(CNc2ncnc(N)n2)cc1 494208 GPDOWTGVFPWUDF-UHFFFAOYSA-N 245.286 1.465 0 40 BDAB Cc1cc(OC[C@@H](O)CO)ccc1Cl 1624579 NZGGNOPKFAEZDI-QMMMGPOBSA-N 216.664 1.380 0 40 BDAB COc1ccccc1[C@@H]1CCCN1CC(=O)O 12398640 CLWCEUQDFPJPJK-NSHDSACASA-N 235.283 1.917 0 40 BDAB Cc1ccc(C)c(N(CCO)CCO)c1 1688932 RMVDGRNSVZLQGX-UHFFFAOYSA-N 209.289 1.094 0 40 BDAB NC(=O)c1cc(Cl)cc(Cl)c1N 1728260 PRKRQUUATBDWTL-UHFFFAOYSA-N 205.044 1.675 0 40 BDAB NC(=O)CC1CCN(C(=O)CC2CCC2)CC1 79605030 MYSVECIDGDOOFH-UHFFFAOYSA-N 238.331 1.291 0 40 BDAB CC(C)c1nnc(NC(=O)[C@H]2CCCO2)s1 804591 PZZAQMQQLXCXEY-SSDOTTSWSA-N 241.316 1.779 0 40 BDAB C/C=C\C(=O)Nc1ccc(C(=O)O)c(O)c1 8617607 BGXGWGOYUVADDG-IHWYPQMZSA-N 221.212 1.605 0 40 BDAB CC1=Cc2ccccc2[C@H]1NCC(=O)O 8730568 SBIITGMCBHZLSG-LBPRGKRZSA-N 203.241 1.819 0 40 BDAB CC(C)=CCc1c(O)n2ccccc2nc1=O 100796620 CQLXOYCMBQRJCV-UHFFFAOYSA-N 230.267 1.909 0 40 BDAB CC(=O)Nc1nnc(C(F)(F)F)s1 1393598 AUAGFVGIYFHJAO-UHFFFAOYSA-N 211.168 1.515 0 40 BDAB Cc1ccc([C@H](O)[C@@H](C)S(C)(=O)=O)cc1 54930693 BKQADOBQCSFBAX-MWLCHTKSSA-N 228.313 1.462 0 40 BDAB O=S(=O)(c1c(F)cccc1F)N1CCCC1 57706493 ZPWQDZWHIIZCAU-UHFFFAOYSA-N 247.266 1.749 0 40 BDAB CNC(=O)c1cccnc1N[C@@H]1C[C@H]2CC[C@H]1O2 107362254 RSCOGMBFCLSLKT-FBIMIBRVSA-N 247.298 1.173 0 40 BDAB CC(C)[C@@H](O)CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 107523798 PMHDDHBVTYLUMB-RVMXOQNASA-N 239.359 1.946 0 40 BDAB CCn1c(=S)[nH]c2c(c1=O)S[C@H](C)C2 26420959 JPYCWPSSUPBOCJ-RXMQYKEDSA-N 228.342 1.962 0 40 BDAB Cc1c[nH]nc1NC(=O)c1ccc2[nH]cnc2c1 72304105 RWCXVOUVJYHWHZ-UHFFFAOYSA-N 241.254 1.847 0 40 BDAB Cn1ccc(C(=O)N2CCCCCCC2)cc1=O 44598146 FLLVOMUMOJRGOJ-UHFFFAOYSA-N 248.326 1.792 0 40 BDAB CSCC(=O)Nc1ccc2[nH]ncc2c1 58153034 SHXAAKAUNNNCHC-UHFFFAOYSA-N 221.285 1.864 0 40 BDAB C1CC[C@H](CN2CCSCC2)NC1 20257468 TUIXDAZMOPIOKB-SNVBAGLBSA-N 200.351 1.177 0 40 BDAB O=C(NC[C@H]1CCCCN1)Nc1ccccc1 19274552 GKRVWSKFPICTKX-GFCCVEGCSA-N 233.315 1.950 0 40 BDAB in-vitro NCCCC(=O)NCCc1ccc(F)cc1 11755329 ZPEGFODIUQEQTD-UHFFFAOYSA-N 224.279 1.223 0 40 BDAB CNCC(=O)Nc1ccc2nc(C)sc2c1 37015888 JMYARUMVEBATNC-UHFFFAOYSA-N 235.312 1.763 0 40 BDAB OCC1(NCc2ccccc2)CCOCC1 38111043 UTVLFQHUPTZEMD-UHFFFAOYSA-N 221.300 1.318 0 40 BDAB COc1ccc(C(=O)N[C@H]2CCCNC2)cc1 19385166 XUSXYFMKXBSPIR-NSHDSACASA-N 234.299 1.177 0 40 BDAB C[C@@H](O)[C@@H](c1ccccc1)N1CCOCC1 13008438 NVJATWLYUZOFEA-YPMHNXCESA-N 221.300 1.441 0 40 BDAB CCN1CCn2c(C)cnc2C12CCNCC2 306141111 VLOLTZNAHOSUFI-UHFFFAOYSA-N 234.347 1.106 0 40 BDAB COc1cccc([C@H](C)N[C@H](C)C(=O)O)c1 49353634 LSUOBAXKFNQWLJ-DTWKUNHWSA-N 223.272 1.819 0 40 BDAB O=C(CCc1ccccn1)N1CCCC1 49680002 UJUNVZPLSGUFAL-UHFFFAOYSA-N 204.273 1.637 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1ccsc1 63154675 LGRKXHSLJGBOMC-VIFPVBQESA-N 212.318 1.348 0 40 BDAB Fc1cccc(F)c1CNC1CCNCC1 67802672 NNVXHFFYCYOTSY-UHFFFAOYSA-N 226.270 1.806 0 40 BDAB COC(=O)c1nn(C(F)F)cc1Cl 114112891 CFAMMSRDCCVUAS-UHFFFAOYSA-N 210.567 1.718 0 40 BDAB C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1 82164339 WKMNQHVVKMVXIL-IUCAKERBSA-N 214.309 1.509 0 40 BDAB CSc1ccc(CNC2=NCCCN2)cc1 69844912 AIQFGJRBBWVMNT-UHFFFAOYSA-N 235.356 1.847 0 40 BDAB CCCCN1CCO[C@@H](CN(C)C)C1 69814230 AVRZPWRFDCBTSZ-NSHDSACASA-N 200.326 1.049 0 40 BDAB Cn1cc([C@@H]2OCC[C@@H]2CNCC2CC2)cn1 95402032 ATMXUXSTBKTZST-DGCLKSJQSA-N 235.331 1.497 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)c(=O)[nH]1 95401724 CVJGBOQOFHEHQN-PHIMTYICSA-N 246.310 1.411 0 40 BDAB Cc1noc(Cn2cnc3ccccc32)n1 73573790 UBTJFKDWKZNHKT-UHFFFAOYSA-N 214.228 1.776 0 40 BDAB C[C@H](NC(=S)NC[C@H]1CCCO1)C1CC1 95957685 INSGXCIYRDAIHV-WCBMZHEXSA-N 228.361 1.428 0 40 BDAB CCN(CC(=O)O)C(=O)[C@@H]1CCC[C@@H](C)C1 95970041 IZKPFXKNJGAXLS-NXEZZACHSA-N 227.304 1.746 0 40 BDAB CCOCc1nn(CC2CC2)c2c1CNCC2 306128770 HKBLHJFXIIYGDP-UHFFFAOYSA-N 235.331 1.475 0 40 BDAB Cc1cc(O)cc2c(=O)oc(C[C@@H](C)O)cc12 31158464 QTIXOFRUBMRMTF-MRVPVSSYSA-N 234.251 1.730 0 40 BDAB biogenic,in-vitro CC(C)N(CC(=O)O)Cc1ccccn1 37994761 NRRZVTRUVPDQFU-UHFFFAOYSA-N 208.261 1.377 0 40 BDAB CN1C(=O)N/C(=C/c2ccc(Cl)s2)C1=O 409195127 TZSYSUHHAPZGQL-GQCTYLIASA-N 242.687 1.924 0 40 BDAB CN1C(=O)[C@H](N)[C@@H]1c1cccc(Cl)c1 72228281 QDRNLGISBRNDKC-BDAKNGLRSA-N 210.664 1.180 0 40 BDAB CCOC(=O)[C@@H](N)[C@@H](C(C)C)N1CCCCC1 72210528 GIYCRJHTIHENPE-NWDGAFQWSA-N 242.363 1.387 0 40 BDAB CC(=O)N1CCC(c2ccnc(N(C)C)c2)CC1 72381428 KKICTEDXYSJOHV-UHFFFAOYSA-N 247.342 1.874 0 40 BDAB COC(=O)c1ccccc1CN1CCNC[C@H]1C 39952490 RTTSGIMGUPFARD-LLVKDONJSA-N 248.326 1.267 0 40 BDAB Cc1ccc(NC[C@H]2COCCN2)cc1 216592417 QUCUHEYXYGWUMO-LBPRGKRZSA-N 206.289 1.395 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ccc[nH]c1=O 72212340 XMKGLKLRCITCLX-LLVKDONJSA-N 220.272 1.448 0 40 BDAB CO[C@@H](Cc1ccccc1Cl)C(=O)O 220986747 UYZNQRAYAYYKKF-VIFPVBQESA-N 214.648 1.982 0 40 BDAB Nc1ncc2c(n1)C[C@@H](C(F)(F)F)C[C@@H]2O 85399264 DVZLOYBFXXPHGU-FBCQKBJTSA-N 233.193 1.217 0 40 BDAB COc1ccccc1NC(=O)[C@H]1CCCN(C)C1 82325707 OPMVFKFQZWUDQY-NSHDSACASA-N 248.326 1.976 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1ccccc1F 84324257 GONPGJWLCVIBNF-GXSJLCMTSA-N 210.204 1.613 0 40 BDAB NC(=O)/C=C\c1ccc(Cl)c([N+](=O)[O-])c1 144373894 VWWFTIUCALTQTP-RQOWECAXSA-N 226.619 1.747 0 40 BDAB CCN(Cc1cnn(CC)c1)C[C@@H](N)C(C)C 96523748 XLFJKZMXUIHBMS-CYBMUJFWSA-N 238.379 1.708 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1ccc(C)cc1 96519408 RIDBUMIEAFCTCO-JQWIXIFHSA-N 242.340 1.852 0 40 BDAB COc1c(Cl)ccc(C[C@@H](N)C(=O)O)c1F 91252330 PVFWDJBNASYQGK-SSDOTTSWSA-N 247.653 1.442 0 40 BDAB NC(=O)c1csc(C(=O)OCC2CCC2)c1 96442571 QDGVGIZMDMOSDP-UHFFFAOYSA-N 239.296 1.804 0 40 BDAB Cc1ccc(N2C[C@]3(CCNC3)CC2=O)cc1 96239424 ZHJCOBGNRSKWFM-CQSZACIVSA-N 230.311 1.711 0 40 BDAB Cc1nc(CCNC(=O)C2CC2)cs1 36076259 DZILKMHIZCSXCM-UHFFFAOYSA-N 210.302 1.520 0 40 BDAB C[C@H](N[C@H]1CCCSC1)[C@H]1CN(C)CCO1 253369958 KNWZWXIIIKKQEL-SDDRHHMPSA-N 244.404 1.191 0 40 BDAB NC(=O)N1CCCN(c2ccccc2)CC1 298851812 LOFSYTXQFLJUOK-UHFFFAOYSA-N 219.288 1.277 0 40 BDAB in-vitro O=C(c1cnco1)N1CC[C@H]2NCCCC[C@H]2C1 257213047 CFYWXLULTLPHOS-WDEREUQCSA-N 249.314 1.279 0 40 BDAB CCCCCNC(=O)N1CCC[C@H](CCO)C1 71920276 SEIDXPDOMQTELY-GFCCVEGCSA-N 242.363 1.981 0 40 BDAB CSc1ccc(NC(=O)c2cn(C)nn2)cc1 44443154 LSUWOIBJDYKKSS-UHFFFAOYSA-N 248.311 1.789 0 40 BDAB O=C(O)c1nccnc1SC(F)(F)F 91252887 HTXAARDOELCICK-UHFFFAOYSA-N 224.163 1.787 0 40 BDAB N[C@@H]1CCN(C(=O)Cc2cccc(F)c2F)C1 94713526 SAAAMRWSRZIQRF-SECBINFHSA-N 240.253 1.067 0 40 BDAB C[C@H](CC1CC1)NC(=O)N[C@](C)(CO)C1CC1 95966594 RQNICYWMEJQLLF-NOZJJQNGSA-N 240.347 1.635 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1F)c1cncc(F)c1 585298127 QFLULMSCKUFQBU-UWVGGRQHSA-N 226.226 1.841 0 40 BDAB c1cc(C2CC2)nnc1OC[C@H]1CCNC1 1888834558 NDGXTDXNRYZKJM-VIFPVBQESA-N 219.288 1.342 0 40 BDAB CCOC(=O)c1cc(-c2cnn(C)c2)on1 26545333 AJEWRTDKRUJTQL-UHFFFAOYSA-N 221.216 1.252 0 40 BDAB COc1ccc(OC)c(C[C@@H](C)C(=O)O)c1 11976618 HZJIVKCFJMZADC-MRVPVSSYSA-N 224.256 1.967 0 40 BDAB C[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]1C 12403038 XIVXEDQMZOROKE-RKDXNWHRSA-N 203.241 1.832 0 40 BDAB CCCc1nc(Cl)ncc1C(=O)O 201776300 KPEVMHJPXNNDQK-UHFFFAOYSA-N 200.625 1.781 0 40 BDAB CC(C)NC(=O)COc1cccc(C=O)c1 19519042 KPMZEAOZKAQJFK-UHFFFAOYSA-N 221.256 1.403 0 40 BDAB CC(C)c1noc([C@H](N)C2CCOCC2)n1 216640513 YKLPTFJWFXPDJO-SECBINFHSA-N 225.292 1.619 0 40 BDAB C[C@@H](SC(F)(F)F)C(=O)Nc1cn[nH]c1 30869889 ZNMMLACKLSZERL-SCSAIBSYSA-N 239.222 1.990 0 40 BDAB N=c1cc(-c2cccc(C(F)(F)F)n2)[nH][nH]1 1857794203 SVGQXANXJATZBN-UHFFFAOYSA-N 228.177 1.903 0 40 BDAB C1CC[C@H]2OCCN(C[C@H]3CCCO3)[C@H]2C1 195529400 ANHZODBVTUMFQD-FRRDWIJNSA-N 225.332 1.809 0 40 BDAB Cc1ccc(N2C(=O)[C@@H]3C[C@H]3C2=O)cc1 100935628 GHJAABSDIINUQX-NXEZZACHSA-N 201.225 1.504 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C(=O)NC1=O 209676 UUEYJVVSENENAP-VIFPVBQESA-N 218.256 1.375 0 40 BDAB CC(C)(C)c1nnc2ccc(C(=O)O)cn12 52125398 PSOVSGGWCPIFAD-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB in-vitro Cc1ccccc1NC(=S)NNC(N)=S 372396 WNDQRHKOFXKTDS-UHFFFAOYSA-N 240.357 1.030 0 40 BDAB CC(C)C[C@H](Nc1ncnc2[nH]cnc12)C(=O)O 517324 CHFPMAUBZFXAIO-ZETCQYMHSA-N 249.274 1.264 0 40 BDAB biogenic Cn1nccc1C(=O)Nc1ccccc1C(=O)O 535660 QCSHYNRFKADQFN-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB O=C(O)C1(c2ccc(Cl)cc2)COC1 76644195 LDADFEOPIIBFOJ-UHFFFAOYSA-N 212.632 1.693 0 40 BDAB CCOC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 1592412 JTBHBFGHWBSLFU-KCJUWKMLSA-N 222.240 1.778 0 40 BDAB CCN(CCO)[C@H](C(=O)O)c1ccccc1 1668324 KBZMKFIAPKQLSS-NSHDSACASA-N 223.272 1.127 0 40 BDAB OC[C@H]1CO[C@H](c2ccc(Cl)cc2)O1 1719250 RHBAZZVEYQNXPQ-UWVGGRQHSA-N 214.648 1.746 0 40 BDAB C[C@H]1N[C@@]1(c1ccccc1)[n+]1ccccc1 1728229 USCBUFBCRYMHLK-TZMCWYRMSA-N 211.288 1.667 0 40 BDAB Nc1ccc(N2N=C(C(F)F)CC2=O)nc1 61629821 DBGQTMXKFQAOEA-UHFFFAOYSA-N 226.186 1.022 0 40 BDAB in-vitro CC(C)NC(=O)N1CCC2(CCNCC2)CC1 4238131 FVJUXPFPBSAAAZ-UHFFFAOYSA-N 239.363 1.570 0 40 BDAB N[C@H](c1ccncc1)[C@H](N)c1ccncc1 22583235 HWXSNBQACUQDTF-VXGBXAGGSA-N 214.272 1.176 0 40 BDAB CN1CCN(P2(=O)CC=CC2)CC1 57638235 GWSHVKDSOZLZAE-UHFFFAOYSA-N 200.222 1.082 0 40 BDAB CNC(=O)c1c2c(c(=S)n(C)c1N)CCC2 23485050 ODSFDJASJZMEMQ-UHFFFAOYSA-N 237.328 1.185 0 40 BDAB CCOc1ccc2c(c1)C=C(C(=O)NOC)CO2 47912807 UHFXLYDPZGPJDQ-UHFFFAOYSA-N 249.266 1.539 0 40 BDAB COC(=O)[C@@H](NC(=O)NC1CC1)c1ccccc1 54457792 JIOJYGYLEZPIHH-NSHDSACASA-N 248.282 1.362 0 40 BDAB CCCc1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1 25260806 NYMJZCDCNHILMW-SECBINFHSA-N 249.314 1.634 0 40 BDAB CN1C(=O)C[C@H](c2cn(C)c3ccccc23)C1=O 12664581 LVULRQLQZAWRIQ-SNVBAGLBSA-N 242.278 1.651 0 40 BDAB biogenic COc1ccccc1CN[C@H](C(=O)O)C(C)C 35391514 JPQNZZMRAMMNAS-LBPRGKRZSA-N 237.299 1.894 0 40 BDAB CC(=O)Cn1cnc2sc(C)cc2c1=O 1980233 YXUDVYYRAYNBPH-UHFFFAOYSA-N 222.269 1.355 0 40 BDAB NC[C@@H](Cc1ccccc1)N1CCCC1 20398405 GQVFSFGUACRUIX-CYBMUJFWSA-N 204.317 1.652 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccc(C)nc1 44895892 OREMDHASDOVUMH-ZDUSSCGKSA-N 247.342 1.604 0 40 BDAB COC(=O)[C@H]1CCCN1c1cccc(CO)c1 22016416 JNUKEFHGXDQIIL-GFCCVEGCSA-N 235.283 1.321 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CO)C1CC1 113991815 FRRCSAZNGYCTLR-MRVPVSSYSA-N 201.266 1.282 0 40 BDAB O=C(O)COc1ccccc1NC(=O)C1CC1 111336009 QKAGKWIDSIDBMH-UHFFFAOYSA-N 235.239 1.499 0 40 BDAB Cn1cc(C(=O)NCCc2ccc(O)cc2)cn1 27937595 YLCKCVADKCSHHN-UHFFFAOYSA-N 245.282 1.098 0 40 BDAB O=C1CC(C(=O)Nc2ccc3c(c2)OCO3)C1 95451393 RZVDOUIUSPROHA-UHFFFAOYSA-N 233.223 1.333 0 40 BDAB CC(C)c1ccc2c(c1)[C@H](O)[C@H](N)CCO2 62610681 IWSPSJWDEPDMDH-YPMHNXCESA-N 221.300 1.953 0 40 BDAB NC[C@H]1CN(c2cccc(Cl)c2)C(=O)O1 11920038 ABVJAYHLEOFPPN-VIFPVBQESA-N 226.663 1.624 0 40 BDAB Cc1ccn2c(=O)c(C=O)c(Cl)nc2c1 38478274 PNXCCRXFYCJKOJ-UHFFFAOYSA-N 222.631 1.469 0 40 BDAB O=C(Cc1ccccc1)NCCc1c[nH]cn1 13592604 NVQPCTZTCWXYIH-UHFFFAOYSA-N 229.283 1.311 0 40 BDAB O=C(O)C(=O)Cc1ccccc1C(F)(F)F 19255498 YCQJVXACFPOZOD-UHFFFAOYSA-N 232.157 1.902 0 40 BDAB Cc1cc(O)nc2nnc(-c3ccc(F)cc3)n12 6404182 CYMRTIFCLFELPE-UHFFFAOYSA-N 244.229 1.944 0 40 BDAB O=C(CC1(C(=O)O)CCCC1)N1CCCC1 9482998 FGPJYONSNQPOSL-UHFFFAOYSA-N 225.288 1.644 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CCCNC2)c1 19412218 JPFSCQFDUFLVTK-LLVKDONJSA-N 218.300 1.933 0 40 BDAB Cc1ccc(N2C[C@@H](N)CC2=O)cc1C 15015139 LJADIEBJFWXYIR-JTQLQIEISA-N 204.273 1.367 0 40 BDAB O=C(Nc1nc2ccccc2s1)[C@H]1CCCN1 19518553 BYZCRWPMTZKDIH-SECBINFHSA-N 247.323 1.987 0 40 BDAB in-vitro CC(C)CC(=O)Nn1cnc2ccccc2c1=O 15539414 ZLWSBRRKXACBGC-UHFFFAOYSA-N 245.282 1.513 0 40 BDAB O=C1CN2C(=O)CCCc3cccc1c32 90413069 XNTUUECWVKYWTC-UHFFFAOYSA-N 201.225 1.552 0 40 BDAB in-vitro COCCNCc1cc(C)ccc1OC 7736192 OLKUEGDYNXHUEP-UHFFFAOYSA-N 209.289 1.740 0 40 BDAB O=C(N1CC(O)C1)C1(Cc2ccccc2)CCC1 95422144 HDQRWVYYNYPYOJ-UHFFFAOYSA-N 245.322 1.603 0 40 BDAB C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 71892761 UWHQFYGPTPYCCY-ZETCQYMHSA-N 228.679 1.529 0 40 BDAB O=C(O)c1cc(O)n(-c2ccccc2F)n1 42411238 AYLZHMULWXHHOE-UHFFFAOYSA-N 222.175 1.415 0 40 BDAB CCO[C@@H]1CCCN(C(=O)[C@H]2CCC[C@@H]2N)C1 85372809 QQWJPRVNTDSSPR-WOPDTQHZSA-N 240.347 1.141 0 40 BDAB C/C=C/C=C/C(=O)Nc1cc(OC)ncn1 95973858 JSAAXLIWHKFJOR-VNKDHWASSA-N 219.244 1.556 0 40 BDAB CS(=O)(=O)NCc1ccc2c(c1)CCC2 74986738 MWEIFTBTOMWZMX-UHFFFAOYSA-N 225.313 1.225 0 40 BDAB Cc1ccc(-c2nc([C@H]3CCOC3)no2)cn1 75107965 ORQAAEPKPMFZSF-JTQLQIEISA-N 231.255 1.944 0 40 BDAB COc1ccc2c(Br)cnn2n1 66347888 IQYHNHRYFCMGSI-UHFFFAOYSA-N 228.049 1.500 0 40 BDAB CC1=C2C(=O)Oc3ccccc3[C@H]2NC(=S)N1 408972972 JAXCROXIAWZAIU-SNVBAGLBSA-N 246.291 1.398 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C=CC=C(C(=O)O)C1 38528636 RZUNIWMPWYOJSR-VIFPVBQESA-N 239.271 1.851 0 40 BDAB CCOc1ccc(C(=S)NCCOC)cc1 408571821 GDSOMCKAZKXOQN-UHFFFAOYSA-N 239.340 1.997 0 40 BDAB CCOc1cc(CNCC(=O)O)ccc1OC 36722843 QENSRZOVVWFPDR-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB Cc1noc([C@H]2CCCN(C(=O)C3CCC3)C2)n1 72348514 YCUVJIAGZOILLC-NSHDSACASA-N 249.314 1.884 0 40 BDAB COc1cnc(Cl)c(CC(=O)O)c1 71791157 WATGULMCESOETJ-UHFFFAOYSA-N 201.609 1.371 0 40 BDAB O=C(NC[C@H]1CCNC1)OCc1ccccc1 39951988 QGZPSEQCVNAHGG-LBPRGKRZSA-N 234.299 1.522 0 40 BDAB CN(CCO)Cc1ccnc(Br)c1 79421548 KMGLWZWWODWSMT-UHFFFAOYSA-N 245.120 1.268 0 40 BDAB CCOC(=O)CNCCc1ccccc1 20050798 ADVKOLZYLWXQSH-UHFFFAOYSA-N 207.273 1.382 0 40 BDAB in-vitro CC(C)[C@@](C)(O)CNC(=O)/C=C/c1ccco1 75254817 HRAGVENSTOQXRN-YBJDMEARSA-N 237.299 1.816 0 40 BDAB Cc1ccc(Cc2c(N)nc(N)nc2N)cc1 38868129 ISLNWBAEDQDZMI-UHFFFAOYSA-N 229.287 1.122 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccnc(N(C)C)c1 72381479 KUJBJEXKGOAWTQ-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@@H]2N)c1OC 216411630 ZKYQIWYYJQYSPJ-MNOVXSKESA-N 236.315 1.060 0 40 BDAB Cc1cccc(-c2noc(N)c2C(N)=O)c1 35572264 HORXLXDCCGLEIT-UHFFFAOYSA-N 217.228 1.331 0 40 BDAB COc1ccc([C@H]2OCCO[C@@H]2C(=O)O)cc1 217700073 HRWRDZUJOSUYRA-MNOVXSKESA-N 238.239 1.236 0 40 BDAB COc1ccc2c(c1)CCN(C(C)=O)C2 74829063 GESDUTOBCBAUCV-UHFFFAOYSA-N 205.257 1.600 0 40 BDAB CC[C@@H](C)NC(=O)c1c(C)nn(C)c1C 32610798 BQYBHTOTQXLCDH-SSDOTTSWSA-N 209.293 1.565 0 40 BDAB CCCC[C@]1(C)NC(=S)N(C(C)C)N1 225347938 DVEJYELFPNDHBJ-SNVBAGLBSA-N 215.366 1.996 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@H]1CCC[C@H](OC)C1 225438987 WZNAKGVANRYJSW-DCAQKATOSA-N 244.335 1.014 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1cccc(F)c1 229560789 QQPOBZIWHRRRCP-ZWNOBZJWSA-N 223.291 1.729 0 40 BDAB CS[C@H](C)CNC(=O)N1CCOC[C@@H]1C 89941358 DMNLTVYVABYTJE-DTWKUNHWSA-N 232.349 1.168 0 40 BDAB CCOC(=O)c1cnn(-c2ccccc2)c1C=O 82308544 WQOHUJHHYMVBTB-UHFFFAOYSA-N 244.250 1.862 0 40 BDAB CCOCCCNC(=O)Nc1ccncc1C 96489226 XBMNFMHGEWZEQS-UHFFFAOYSA-N 237.303 1.938 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H]2[C@H](C(=O)O)[C@@H]12 149638278 OAWYKFJBXIBPCC-XAVMHZPKSA-N 241.287 1.620 0 40 BDAB NCc1ccc2nnc(-c3ccccc3F)n2c1 98214132 IMQGYSPOZXMBJG-UHFFFAOYSA-N 242.257 1.994 0 40 BDAB Cc1nc(CS(=O)(=O)CCCC(C)C)no1 96494489 UQOVCKPNYPPMDY-UHFFFAOYSA-N 246.332 1.729 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCCC1=O 95829670 IVXFXTPGIXURKS-DTWKUNHWSA-N 243.303 1.505 0 40 BDAB CCn1cc(-c2noc([C@H]3CCCNC3)n2)cn1 575410781 HJBBDGWGNDRXCL-VIFPVBQESA-N 247.302 1.420 0 40 BDAB c1nn(CC2CC2)cc1CN1CCCNCC1 575415097 AXZBQIJMWITYMT-UHFFFAOYSA-N 234.347 1.088 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)[C@H](C)n1cncn1 36391880 BHCXSJHOFVGVPV-UWVGGRQHSA-N 248.286 1.180 0 40 BDAB O=C(Nc1ccc(F)c(F)c1)[C@H]1C[C@H]1[N+](=O)[O-] 47240699 HHLVKEOLXQBQIG-IMTBSYHQSA-N 242.181 1.569 0 40 BDAB COCOc1ccc(F)c(F)c1C(=O)O 1083799954 FRXDULOIPLZOHO-UHFFFAOYSA-N 218.155 1.646 0 40 BDAB Oc1ccc(CN[C@H]2CCC[C@@H](O)C2)cc1 37164219 VBXCHSPLNZRAQX-WCQYABFASA-N 221.300 1.785 0 40 BDAB Cc1[nH]ncc1[C@H](C)NCc1cccnc1 95427027 FQCKFMWFBFXXDF-VIFPVBQESA-N 216.288 1.964 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CCNC[C@@H]1C2 83297627 UVXQLUZASNYBCQ-GZMMTYOYSA-N 212.293 1.263 0 40 BDAB CN1CCC[C@H](C(=O)Nc2ccccc2)C1 78578402 ANFLHQKSOITLTO-NSHDSACASA-N 218.300 1.967 0 40 BDAB CSC[C@@H](C)N(C)Cc1cnn(C)c1C 89544731 JQHABQMKTDWKPA-SECBINFHSA-N 227.377 1.912 0 40 BDAB OCCC1(NCc2ccsc2)CCOCC1 89885459 TWVNESJSSRHPEV-UHFFFAOYSA-N 241.356 1.769 0 40 BDAB NC(=O)[C@@H]1CCC[C@H]1Nc1ncc(Cl)cn1 96472285 ZSJLFWZFRORYLW-HTQZYQBOSA-N 240.694 1.196 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)C=C(C)C 97018180 JQSPLYCHINZOQR-LLVKDONJSA-N 213.277 1.712 0 40 BDAB Nc1cccc(CC(=O)NC2CCCC2)c1 20155058 HFFJNLWAMRUJME-UHFFFAOYSA-N 218.300 1.870 0 40 BDAB O=C(c1ccc(F)cc1)N1CCN2CCC[C@H]2C1 27932123 VSSQENKHBSPCNR-ZDUSSCGKSA-N 248.301 1.746 0 40 BDAB CCCCn1c(C)nc2[nH]ncc2c1=O 5478803 SRZWPJBWZOSUIR-UHFFFAOYSA-N 206.249 1.228 0 40 BDAB Cc1nccn1C(=O)CC(=O)n1ccnc1C 5642165 IWYRRJCISZXLEE-UHFFFAOYSA-N 232.243 1.067 0 40 BDAB OC[C@@H]1Cc2ccc(Br)cc2CN1 13801449 SXNOASUKXWYZMT-JTQLQIEISA-N 242.116 1.456 0 40 BDAB C[C@@H](N)c1nc2ccccc2n1CCO 19734316 ILORXCMLTCNLQF-MRVPVSSYSA-N 205.261 1.048 0 40 BDAB Cc1cc(Br)n(C)c1C(=O)O 165402983 BVJBALCBARHSTJ-UHFFFAOYSA-N 218.050 1.794 0 40 BDAB Cc1ccc(NC(=O)/C=C\C(=O)O)cc1F 5363796 NJRMXOUAQVCPMM-PLNGDYQASA-N 223.203 1.713 0 40 BDAB c1c[nH]c(-c2cncc([C@H]3CCCNC3)n2)n1 205683877 OUTUFPDZFPEORX-VIFPVBQESA-N 229.287 1.334 0 40 BDAB NC(=O)COc1cccc(NC(=O)C2CCC2)c1 30922642 GUOIATPOCIFNPM-UHFFFAOYSA-N 248.282 1.289 0 40 BDAB Cc1ccc(CN2C[C@H](CO)CC2=O)cc1 11893239 WTWNZNLRAIDGIK-GFCCVEGCSA-N 219.284 1.336 0 40 BDAB Cc1cccc(Cl)c1-n1cc(CN)nn1 585143456 OUQHWUZYBWLICD-UHFFFAOYSA-N 222.679 1.688 0 40 BDAB Cc1ccc(Nc2nc3nonc3[nH]c2=O)cc1 8579183 VXMOXVQUMJNJHF-UHFFFAOYSA-N 243.226 1.358 0 40 BDAB CN(CCOc1ccc(F)cc1)S(C)(=O)=O 40468878 JNIGJOBHMIVVPT-UHFFFAOYSA-N 247.291 1.096 0 40 BDAB O=C(NCc1cc[nH]n1)Nc1nccs1 40540065 ZBKDOYFFXRRNMG-UHFFFAOYSA-N 223.261 1.188 0 40 BDAB CN1C(=O)COc2ccc(NC(=O)C3CC3)cc21 12119593 PNDXRJOPVXOISH-UHFFFAOYSA-N 246.266 1.390 0 40 BDAB CCOc1ccc2[nH]c(=O)c(CO)cc2c1 421651 UIMGWMUAIDLQEG-UHFFFAOYSA-N 219.240 1.419 0 40 BDAB O=c1c2[nH]c3ccc(F)cc3c2ncn1CCO 550395 HDWXAZBMIKXYPH-UHFFFAOYSA-N 247.229 1.009 0 40 BDAB Cc1ccc(O)c(CN[C@H](C)[C@H]2CCCO2)n1 103342072 HQSXHGIEXVQPEY-ZWNOBZJWSA-N 236.315 1.753 0 40 BDAB CSCCOP(=O)(N(C)C)N(C)C 1732654 PYCDGQXFAVGCMT-UHFFFAOYSA-N 226.282 1.597 0 40 BDAB CC(=O)[C@]1(C)NN=C(c2ccccc2)S1 3040712 KWYXVQUXZGZHGV-LLVKDONJSA-N 220.297 1.990 0 40 BDAB COC[C@H](C)NC(=O)c1n[nH]c2ccccc12 22624774 JYSULWFNZCCULH-QMMMGPOBSA-N 233.271 1.328 0 40 BDAB COC1(OC)C=CC(OC)(OC)C=C1 4528809 LJAWVXAZDYVFNU-UHFFFAOYSA-N 200.234 1.091 0 40 BDAB CCOC(=O)Cn1nc(C)c2cc(C)cnc21 12396419 BWZHSHHHIJJLEJ-UHFFFAOYSA-N 233.271 1.611 0 40 BDAB NC(=O)N1CCN(c2ccccc2F)CC1 37489164 WJSATJQEGZSNLD-UHFFFAOYSA-N 223.251 1.026 0 40 BDAB in-vitro Cc1cccc(N[C@H]2CO[C@]3(CCNC3)C2)c1 106980400 NEWIHMPRBHSVJE-ZIAGYGMSSA-N 232.327 1.928 0 40 BDAB O=C1OCC/C1=C1/Nc2ccccc2NC1=O 104201333 OMVLKWMHXHNOKC-YFHOEESVSA-N 230.223 1.252 0 40 BDAB CCNC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 26475231 QUIJHCRXBYRZML-UTLUCORTSA-N 240.303 1.434 0 40 BDAB CCOC(=O)C[C@H]1NCCc2[nH]ccc21 100905807 OGEZBHZJNPISEC-SNVBAGLBSA-N 208.261 1.155 0 40 BDAB COc1cccc(CSCCC(N)=O)c1 58249638 RLDWBIXCJRZLCH-UHFFFAOYSA-N 225.313 1.804 0 40 BDAB C=COC(=O)OCCOC(=O)OC=C 113480782 ZJLIIWMZBBWQGW-UHFFFAOYSA-N 202.162 1.580 0 40 BDAB CCCN(CC)C(=O)C[C@H]1CCCNC1 54290719 CTKIZNYECPRDES-LLVKDONJSA-N 212.337 1.635 0 40 BDAB CC(C)N(C(=O)[C@@H](C)S(C)(=O)=O)C(C)C 58611434 AYLKPNUSCREPMR-SECBINFHSA-N 235.349 1.065 0 40 BDAB CNC(=O)Nc1ccc(N2CCCC2)nc1 45300335 IOKNBZVLPTVHKK-UHFFFAOYSA-N 220.276 1.433 0 40 BDAB Cc1ccc(CNC(=O)c2ccccn2)n1C 3349173 SELUIBCEDDPDHA-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB O=S(=O)(c1ccccc1)c1ccc(O)nn1 11536236 ZICCKDUVBPQRQT-UHFFFAOYSA-N 236.252 1.015 0 40 BDAB in-vivo CCONC(=O)N1CCN(c2ccccc2)CC1 11608444 OUJJFIWLSQHANA-UHFFFAOYSA-N 249.314 1.470 0 40 BDAB CN(C)Cc1n[nH]c(N)c1Cc1ccccc1 26511513 MDAUDNAMDRYUEQ-UHFFFAOYSA-N 230.315 1.644 0 40 BDAB CCNS(=O)(=O)c1ccc(Cl)c(N)c1 11801186 PTNXLVXYAUKPPE-UHFFFAOYSA-N 234.708 1.220 0 40 BDAB CC(=O)NCCCN1CCc2ccccc2C1 46239346 LDVHLERFCSCTGZ-UHFFFAOYSA-N 232.327 1.571 0 40 BDAB C[C@@H](C1CC1)N(CC(N)=O)Cc1ccccc1 29841561 AXIPYEGPEATMBC-NSHDSACASA-N 232.327 1.772 0 40 BDAB O=C(c1ccc(-n2cncn2)cc1)N1CCC1 8936208 CIVPOCQBGFUKGF-UHFFFAOYSA-N 228.255 1.113 0 40 BDAB Cc1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1C 9157621 VQJXZICONSBYPU-LLVKDONJSA-N 232.283 1.473 0 40 BDAB CC(C)(CO)NC(=O)Nc1nccs1 65434095 BKZWGNALHRXZDF-UHFFFAOYSA-N 215.278 1.036 0 40 BDAB CC(C)c1ccc(C(=O)Nn2cnnc2)cc1 5384763 BVMBAVDNYDOERZ-UHFFFAOYSA-N 230.271 1.785 0 40 BDAB C[C@@H]1CNCCN1C[C@@H](O)c1ccccc1 83350677 OFTPWUUIHZKGMS-DGCLKSJQSA-N 220.316 1.014 0 40 BDAB in-vitro Cc1ccc(O)c(CNCC2(O)CCCC2)n1 96478909 OJBXCRWCTISJHZ-UHFFFAOYSA-N 236.315 1.490 0 40 BDAB CNC(=O)Cc1noc([C@H]2C[C@H]2c2ccco2)n1 96469470 YXAHOPZPZBHMAZ-SFYZADRCSA-N 247.254 1.222 0 40 BDAB CC(=O)[C@@](C)(O)[C@H]1COc2ccccc2O1 22113431 IZCJCIVGLVYRLP-VXGBXAGGSA-N 222.240 1.166 0 40 BDAB Cc1nc(NC(=O)/C=C/c2ccc(F)cc2)n[nH]1 69563444 AVBWWSBTBXSYDB-QPJJXVBHSA-N 246.245 1.904 0 40 BDAB COCCCNC(=O)c1ccc(OC)c(N)c1 20155900 SGOKMXYCXNKPCU-UHFFFAOYSA-N 238.287 1.044 0 40 BDAB CSC[C@@H](CCO)NC(=O)[C@H]1CC1(C)C 97022440 HIYMWCXNGOEZAX-RKDXNWHRSA-N 231.361 1.263 0 40 BDAB CC(=O)Nc1ccc(CN(C)[C@@H](C)CN)cc1 97095616 BKRAUQXIAFVCJH-JTQLQIEISA-N 235.331 1.424 0 40 BDAB O=C(C[C@H]1C=CCC1)N[C@H]1CCc2nccn2C1 97197808 LGOQGCGAMSLKKA-RYUDHWBXSA-N 245.326 1.670 0 40 BDAB CCCOC(=O)c1cc(N)ccc1OC 20155965 TWCGQTUKXXRYPO-UHFFFAOYSA-N 209.245 1.844 0 40 BDAB CC[C@H](NC(=O)C(C)(C)NC(=O)OC)C(C)C 84718795 IJVLTAIZHJDKDE-VIFPVBQESA-N 244.335 1.672 0 40 BDAB C[C@H](C[C@H](O)c1ccco1)NCc1nccn1C 95448834 XFLLQRMVUJIIJC-MNOVXSKESA-N 249.314 1.615 0 40 BDAB COc1ccccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 30954347 NLBFOYKVEBOUKS-QWRGUYRKSA-N 249.310 1.945 0 40 BDAB CCc1ccc(/C=C/C(=O)NCC(=O)O)cc1 33434258 XHYKRCJIQNZRQM-BQYQJAHWSA-N 233.267 1.463 0 40 BDAB C[C@H](N)C(=O)NCc1c(Cl)cccc1Cl 79420257 SPZQNFUOKDYFBQ-LURJTMIESA-N 247.125 1.957 0 40 BDAB CCN(CC)[C@](C)(CC)[C@@H](CN)CO 72210355 MLFOMDOARNOWFZ-WDEREUQCSA-N 202.342 1.064 0 40 BDAB Cc1nnc(CSc2cccc[n+]2[O-])o1 39588734 QQXUFJWVRBWSJQ-UHFFFAOYSA-N 223.257 1.304 0 40 BDAB CC(C)Oc1ccc([C@@H](O)CCN)cc1 71511841 DRHIMPKCYKDBFR-LBPRGKRZSA-N 209.289 1.856 0 40 BDAB CC(C)(C)C[C@H]1N[C@H](C(=O)O)CS1 35572349 WBGSEGFGHVFBQZ-BQBZGAKWSA-N 203.307 1.538 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1 76675035 DPYIUHWPQGIBSS-ULKQDVFKSA-N 226.320 1.591 0 40 BDAB COc1cccc([C@H](C(=O)O)N(C)C)c1OC 37358439 HUVDYSWWKNPERE-SNVBAGLBSA-N 239.271 1.391 0 40 BDAB COCc1cccc(S(=O)(=O)NC(C)C)c1 72240293 UUSLDUPBARDZRR-UHFFFAOYSA-N 243.328 1.520 0 40 BDAB CCCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 32856048 CIYZWTPJCDFSJO-JOYOIKCWSA-N 235.283 1.741 0 40 BDAB CC(C)(C)NC(=O)CN1C=CC=C/C1=C/N=O 34098598 LFIJUCIELORVRB-NTMALXAHSA-N 235.287 1.894 0 40 BDAB CCOc1cc(N2CCC(CN)CC2)ncn1 79438986 WUTRGOWLCDKPFQ-UHFFFAOYSA-N 236.319 1.050 0 40 BDAB Cc1cc(C(=O)NC[C@H](C)N2CCCC2)no1 42506545 QJYZVGRYNLPLGX-VIFPVBQESA-N 237.303 1.197 0 40 BDAB Cn1cc[nH]/c1=N\C(=O)c1cccs1 82279774 CTUJHGOTDDLBOG-UHFFFAOYSA-N 207.258 1.156 0 40 BDAB CCN1CC[C@@H](N(C)c2ncccn2)[C@@H](C)C1 195531019 BGNHZYLVDSQUNJ-NWDGAFQWSA-N 234.347 1.643 0 40 BDAB Cc1cc(N[C@H](C(=O)O)C(C)C)ncn1 43441554 NTUKARGDARNWRR-VIFPVBQESA-N 209.249 1.306 0 40 BDAB COc1cc([C@H]2CNC(=O)C2)ccc1C(C)=O 199776747 HHYZHBMTSVMOCA-SNVBAGLBSA-N 233.267 1.501 0 40 BDAB COc1ccc(OC)c([C@@H]2C[C@@H]2CN)c1 41215833 VDXXDEUJMOZAFE-PSASIEDQSA-N 207.273 1.766 0 40 BDAB COc1ncnc(N2CCCCC2)c1N 87205264 LVWBIIRMQHULKO-UHFFFAOYSA-N 208.265 1.058 0 40 BDAB O=C(NCC1(CO)CC1)c1ccccc1F 49461667 VNXSUPYYYOYYLG-UHFFFAOYSA-N 223.247 1.328 0 40 BDAB CC(C)n1cc(CN(C)[C@H]2CCNC2)cn1 220107501 JAWKPYKAGFURKA-LBPRGKRZSA-N 222.336 1.258 0 40 BDAB C[C@@H](N)CN(CCN(C)C)Cc1ccccc1 96523925 KFHPBHBZPAETEQ-CYBMUJFWSA-N 235.375 1.397 0 40 BDAB CCc1ccc([C@@H](C)NC[C@@]2(O)CCOC2)o1 90849417 VIUIIMMTMALQRU-MFKMUULPSA-N 239.315 1.644 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H](N)[C@H]2C1 91304612 IKTNEZKFSOMQJI-VWYCJHECSA-N 240.347 1.981 0 40 BDAB Cc1nc([C@@H]2CN(CCC(C)C)CCO2)no1 95958036 FJZNSSUTNGRJCE-NSHDSACASA-N 239.319 1.797 0 40 BDAB CCOC(=O)c1ccc(=O)n(CC)c1C(F)F 96529348 GOMCHRBHQQPLDD-UHFFFAOYSA-N 245.225 1.983 0 40 BDAB C[C@](O)(C1CCCCC1)[C@H]1CNCCO1 242575018 NOVWYCUQKFQOHT-NEPJUHHUSA-N 213.321 1.306 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)[C@H]1CC[C@@H](N)CC1 242750694 ZWDZXQXFUGOWAX-KXUCPTDWSA-N 228.336 1.173 0 40 BDAB CN1CCC(N2CCC[C@H]2c2ccncn2)CC1 257242035 IATSKTODWFLPPM-AWEZNQCLSA-N 246.358 1.708 0 40 BDAB Cn1nc(N)cc1CN1CCCCCC1 257877497 GOCRGOFKOLJTJE-UHFFFAOYSA-N 208.309 1.378 0 40 BDAB CS(=O)(=O)CCN(C#N)c1ccccc1 84649669 JGDDTDPZZMJDOE-UHFFFAOYSA-N 224.285 1.019 0 40 BDAB Cc1nc(Cl)cc(N(C)C[C@@H]2CCOC2)n1 96453824 DPXDMHRKAUKWFV-VIFPVBQESA-N 241.722 1.911 0 40 BDAB CC(=O)N(C)c1ccc(NS(C)(=O)=O)cc1 3991835 VOVDQKFQCCMIRL-UHFFFAOYSA-N 242.300 1.041 0 40 BDAB CCCCS(=O)(=O)[C@H]1CCCC1=O 5105750 XCTQAWQDXBWPAD-VIFPVBQESA-N 204.291 1.323 0 40 BDAB Cc1nc2ccc(CC(=O)O)cc2nc1C 11567758 HXMBZCLRTFMLNG-UHFFFAOYSA-N 216.240 1.874 0 40 BDAB O=C(O)C[C@H]1CCCC[C@@]12CCOC2=O 5566956 WKQSBPRCBUZEKV-LDYMZIIASA-N 212.245 1.585 0 40 BDAB CCCCn1nc(C(=O)NC(C)C)ccc1=O 11781492 PGBBYARVVZRBML-UHFFFAOYSA-N 237.303 1.182 0 40 BDAB CCCCS(=O)(=O)Nc1ccn(CC)n1 14248958 UEMWSMADEJTHFM-UHFFFAOYSA-N 231.321 1.445 0 40 BDAB CC(C)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 18116688 CCGKCUKWRHWJSR-YNFQOJQRSA-N 205.257 1.202 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc2c(c1)CCO2 166459779 FPVCKVJIKXWQKN-NEPJUHHUSA-N 247.294 1.098 0 40 BDAB O=C(O)/C=C(\CCc1ccccc1)C(=O)O 4536709 IXUQTPTVYFFSHS-CSKARUKUSA-N 220.224 1.715 0 40 BDAB O=C(CC1CCCC1)NCCc1cncnc1 225587153 VCYHJENSIMDJEL-UHFFFAOYSA-N 233.315 1.716 0 40 BDAB C[C@@H]1COCCN1C(=O)c1ccc2c(c1)COC2 64389113 BLAWEYKEXMHFQX-SNVBAGLBSA-N 247.294 1.578 0 40 BDAB C[C@@H]1C(=O)N(CCN2CCCCC2)C(=O)[C@H]1C 147321417 HUYRNDQGLFYZRU-QWRGUYRKSA-N 238.331 1.113 0 40 BDAB CCCNC(=O)c1cccc(OC)c1OC 20816246 OPTPZXQCUMDQHP-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB O=C(O)CCCNCc1cccc(F)c1 21952726 YISPWFBAZZTJCE-UHFFFAOYSA-N 211.236 1.780 0 40 BDAB in-vitro CN1CCC[C@H](COc2ccccn2)C1 585654154 DQDKKXTUFUOJIT-NSHDSACASA-N 206.289 1.802 0 40 BDAB CC[C@H]1CN(C(=O)CNc2ccccc2)CCO1 37635191 RQKKWJSLJSDHTQ-ZDUSSCGKSA-N 248.326 1.736 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1nccs1 40490181 QQBJOXJUBGXXRU-LURJTMIESA-N 215.278 1.036 0 40 BDAB CN(Cc1ccc(C(N)=O)cc1)c1ncccn1 32770069 MHROHLULFHBBBR-UHFFFAOYSA-N 242.282 1.212 0 40 BDAB CC(=O)OCC(=O)Nc1cccc(C)c1 115946 VEMKKDAOHMQINO-UHFFFAOYSA-N 207.229 1.497 0 40 BDAB CC(=O)Nc1cc(C)ccc1OC(C)=O 149806 GPJFMEZBKSINFK-UHFFFAOYSA-N 207.229 1.879 0 40 BDAB in-vitro NC(=O)NCC12CC3CC(CC(C3)C1)C2 140841 MKVIIOWMZOUIBE-UHFFFAOYSA-N 208.305 1.871 0 40 BDAB C[C@H](CO)NC1CCN(c2ccccn2)CC1 37258164 VBQGFAMFQOTPSQ-LLVKDONJSA-N 235.331 1.021 0 40 BDAB Cc1cccnc1NC(=O)NC[C@H]1CCOC1 47069058 OGFXEVRNWAZSJU-SNVBAGLBSA-N 235.287 1.548 0 40 BDAB O=Cc1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 1407016 NLAOIUUAKIHRHL-UHFFFAOYSA-N 241.202 1.643 0 40 BDAB CC(C)CCC(=O)N[C@@H](C(N)=O)c1ccccc1 41933795 VRSNEQBEAOZGNV-CYBMUJFWSA-N 248.326 1.765 0 40 BDAB CC(C)CNC(=O)c1nc(-c2ccccn2)no1 12389520 QMXRRGWVDYHXPU-UHFFFAOYSA-N 246.270 1.517 0 40 BDAB COCCNC(=O)c1c(C)nc2ccccn12 4993356 AWTSBQFKDJJLCY-UHFFFAOYSA-N 233.271 1.019 0 40 BDAB OC[C@H]1CCCN1c1ncccc1Cl 42434661 HHUXUQKCFNTASA-MRVPVSSYSA-N 212.680 1.696 0 40 BDAB O=C(NCCc1nnc2n1CCCCC2)C1CC1 54536008 SJZYCHLAMACKEU-UHFFFAOYSA-N 248.330 1.073 0 40 BDAB OC[C@H]1CCCN(c2ncccc2F)C1 54701126 QSWQKELMXCKXMP-VIFPVBQESA-N 210.252 1.429 0 40 BDAB CC(=O)N[C@H](C(=O)Oc1ccccc1)C(C)C 24016739 UGKARVJUJPOZSE-LBPRGKRZSA-N 235.283 1.753 0 40 BDAB O=C(COc1ncccn1)Nc1ccccc1F 56906888 JSRULTZEYIVNPS-UHFFFAOYSA-N 247.229 1.633 0 40 BDAB COc1ccc(NC(=O)c2ccncc2)c(N)c1 20344229 FXBNEYUVCACTIW-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB O=C(NCCCc1ccccc1)C(=O)NC1CC1 9994650 DTXUZWVEHQGXKU-UHFFFAOYSA-N 246.310 1.014 0 40 BDAB CSc1ccc([C@@H](CN)N(C)C)cc1 34938067 DCASTUBNJWSRPB-LLVKDONJSA-N 210.346 1.970 0 40 BDAB Nc1nnc(CSc2ccccc2)o1 26422424 CSJYKQZLRZIJMM-UHFFFAOYSA-N 207.258 1.944 0 40 BDAB in-vitro CC(C)N(C(=O)CN1CCSCC1)C(C)C 47987141 KIPZHSOEPJUWCW-UHFFFAOYSA-N 244.404 1.681 0 40 BDAB Nc1ccc(N2CCCCC2)cc1C(=O)O 58013998 DNABDRZWPKYYTH-UHFFFAOYSA-N 220.272 1.957 0 40 BDAB N=C(N)c1ccccc1N1CCCCC1 20076090 NYWTWZXGVWEUSG-UHFFFAOYSA-N 203.289 1.961 0 40 BDAB CCOC(=O)N1CCC[C@H](C(=O)NC2CC2)C1 44597211 XUZWFHUJDJRUCX-VIFPVBQESA-N 240.303 1.134 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)c1ccc(CN)cc1 35782855 OKWPTYCGPZCIIZ-WDEREUQCSA-N 248.326 1.395 0 40 BDAB CC(C)(C)C[C@H]1CCCN1S(N)(=O)=O 57926508 KLVNGAYXBOPZPR-MRVPVSSYSA-N 220.338 1.091 0 40 BDAB O=C(N[C@H]1CCN(C2CC2)C1)c1ccccc1O 44679239 SQRBRQZQCMXFQG-JTQLQIEISA-N 246.310 1.359 0 40 BDAB COC(=O)[C@@H](N)Cc1c[nH]c2cc(F)ccc12 44670721 ZALWIXKRHZLOLN-JTQLQIEISA-N 236.246 1.350 0 40 BDAB in-vitro O=C(CC1CCCC1)NCc1nnc2n1CCC2 58147138 ROZCPLHEAGQCMW-UHFFFAOYSA-N 248.330 1.421 0 40 BDAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccccn1 104837204 SINXXHGYFARINW-UWVGGRQHSA-N 230.267 1.761 0 40 BDAB CC(C)(C)C(=O)NC(=S)NC1CCCC1 21596394 FQOWPRVXBGLQGZ-UHFFFAOYSA-N 228.361 1.966 0 40 BDAB CC(C)c1ccc(N2C(=O)COCC2=O)cc1 59474428 UYMZIQXEPRKJES-UHFFFAOYSA-N 233.267 1.700 0 40 BDAB C[C@@H]1CN(C(=O)CCc2ccccc2)CCN1 62615343 QOUXHIIZYIRPPH-GFCCVEGCSA-N 232.327 1.440 0 40 BDAB NC(=O)CCCCC(=O)N1CCCCCC1 59557989 CSJJNGBTPIRXBE-UHFFFAOYSA-N 226.320 1.435 0 40 BDAB COCCNC(=O)CCCc1cccs1 46463498 NXLVFPFKCAUWGU-UHFFFAOYSA-N 227.329 1.833 0 40 BDAB C[C@H](Oc1ccccc1Cl)C(=O)NC(N)=O 3514908 GWPHKMJWJULEAE-LURJTMIESA-N 242.662 1.302 0 40 BDAB COC(=O)c1cnc(NC(=O)CC(C)C)s1 13006249 WHOWWYVFKDAGDI-UHFFFAOYSA-N 242.300 1.914 0 40 BDAB CCc1nnnn1CC(=O)Nc1cccc(F)c1 48838207 NCENCPAHLPTJSS-UHFFFAOYSA-N 249.249 1.013 0 40 BDAB c1ccc2oc([C@@H]3COCCN3)nc2c1 82927587 XPMSPZZKWFWKPT-VIFPVBQESA-N 204.229 1.489 0 40 BDAB O=C(/C=C/c1cccc(Cl)c1)Nn1cnnc1 6321519 GSXKVWIUNXCVIO-SNAWJCMRSA-N 248.673 1.715 0 40 BDAB C[C@@H](C(=O)O)n1ccc(=O)c2ccc(F)cc21 64874591 PXWPNKPFVZGHML-ZETCQYMHSA-N 235.214 1.786 0 40 BDAB CCn1nc(C)c(S(=O)(=O)NC(C)C)c1C 72239098 XNBMDTULIOZRQT-UHFFFAOYSA-N 245.348 1.207 0 40 BDAB CCc1ccc(O)c(NC(=O)[C@@H](C)N)c1 87050082 MYGYHMGWYJAILV-SSDOTTSWSA-N 208.261 1.240 0 40 BDAB CCNC(=O)CNc1ccnc2cc(F)ccc12 97102998 PYVNMTNGYGGDJZ-UHFFFAOYSA-N 247.273 1.922 0 40 BDAB COc1cccc2[nH]c3c(=O)[nH]cnc3c12 17198487 LQIHYZDCTRTCLG-UHFFFAOYSA-N 215.212 1.413 0 40 BDAB c1ccc(CNC[C@H]2CN(C3CC3)CCO2)nc1 69582370 AXGROJONSBEQSO-AWEZNQCLSA-N 247.342 1.034 0 40 BDAB CN(C)C(=O)Cn1ncc2ccccc21 96404712 AOLISVCNSODKGB-UHFFFAOYSA-N 203.245 1.125 0 40 BDAB CCNC(=O)N[C@H]1C[C@H]1c1ccc(OC)cc1 69973537 VVCZQSUJWSHVEE-RYUDHWBXSA-N 234.299 1.870 0 40 BDAB Cc1cc(F)ccc1C(=O)N1CCCO1 97085161 OTQWUGDSDRTGJV-UHFFFAOYSA-N 209.220 1.912 0 40 BDAB Cc1cc(O)ccc1C(=O)N[C@H]1CCC[C@H]1CO 95976677 URYOTCCVDHPYFR-GWCFXTLKSA-N 249.310 1.591 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)C1CC=CC1 89807350 QIPHDNBEROGSGT-UHFFFAOYSA-N 228.255 1.863 0 40 BDAB O=C1NCCCc2[nH]c3ccc(F)cc3c21 75566934 LVSIPHKCJAGISG-UHFFFAOYSA-N 218.231 1.983 0 40 BDAB COc1ncccc1[C@@H]1CCCCN1C=O 72211751 WRAICBAWLDPNRZ-NSHDSACASA-N 220.272 1.774 0 40 BDAB CCc1ccc(O)c(NC(=S)NC(C)=O)c1 21596475 GCJWCQBHHGNDQO-UHFFFAOYSA-N 238.312 1.788 0 40 BDAB CCn1nc(C)c(NC(=O)CCC(=O)O)c1C 35670941 IVEDIPCYQSTRRL-UHFFFAOYSA-N 239.275 1.323 0 40 BDAB C[C@@H](N)C(=O)N(CCC(F)(F)F)CC1CC1 121874334 IZYLTBWMEFRICJ-SSDOTTSWSA-N 238.253 1.525 0 40 BDAB COc1ccc([C@H](C)C(=O)O)c(OC)c1 36158673 WKYQYGKEQAJAQF-ZETCQYMHSA-N 210.229 1.892 0 40 BDAB O=C(O)c1ccc2nc(C3CC3)cn2n1 257879172 RSZQSBFXJOZBGO-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB CC1(C)Oc2cc(C(=O)O)ccc2NC1=O 36238440 FUUSADZGQNVUJI-UHFFFAOYSA-N 221.212 1.494 0 40 BDAB CCCNC(=O)c1c[nH]c2ccccc2c1=O 32659515 DDHLWCQHLAFXJM-UHFFFAOYSA-N 230.267 1.668 0 40 BDAB Cc1ccccc1CNC1CCNCC1 38041468 WSXXVLZXEFVOKL-UHFFFAOYSA-N 204.317 1.837 0 40 BDAB C[C@H]1CN2CCC[C@@H]2CN1Cc1ccccn1 72397522 FYKVCSDPYMFQBU-GXTWGEPZSA-N 231.343 1.750 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](CN)[C@@H]1c1ccccc1 218026320 MAIWNDTZASVJOM-GRYCIOLGSA-N 239.340 1.162 0 40 BDAB O=C1NCCCC[C@H]1N1CCc2ccccc2C1 10034819 ZAAZDNWGVATVCS-CQSZACIVSA-N 244.338 1.713 0 40 BDAB CC(=O)N1CCNC[C@@H]1c1ccccc1F 72343996 WQCXFNLKILJRRE-GFCCVEGCSA-N 222.263 1.319 0 40 BDAB NCC(=O)N(Cc1ccc(Cl)nc1)C1CC1 79421541 HKNOSOUUZOXKRZ-UHFFFAOYSA-N 239.706 1.185 0 40 BDAB O=c1[nH]c2ccsc2c(=O)n1Cc1ccco1 45950043 GJRQUUWAIWAZMZ-UHFFFAOYSA-N 248.263 1.393 0 40 BDAB COc1ccc([C@@H](N)C(=O)O)c(Cl)c1OC 82491605 VSMXBLRKRHFBIY-MRVPVSSYSA-N 245.662 1.442 0 40 BDAB COc1ccc(F)c(C2(C(=O)O)CC2)c1 84476589 DRJHUTGOYBXEBL-UHFFFAOYSA-N 210.204 1.951 0 40 BDAB O[C@@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225605691 DXCVRTDPBGBLSQ-XUTVFYLZSA-N 210.195 1.725 0 40 BDAB CC(C)c1noc(N(C)[C@@H](C)C[S@](C)=O)n1 225601459 QBOXZJVWKVXKDV-PWJLMRLQSA-N 245.348 1.396 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(N)c2)C1 45953480 MNEAJAFUJPWNGV-VIFPVBQESA-N 248.282 1.103 0 40 BDAB CCOC(=O)c1cc(CO)cc(OC)c1 82046763 USQICDXIGRHIGF-UHFFFAOYSA-N 210.229 1.364 0 40 BDAB O=C(Nc1ncccc1O)c1cc(F)c[nH]1 336377704 MEZCFWSSUWCXQH-UHFFFAOYSA-N 221.191 1.507 0 40 BDAB O=C(Nc1cncc(F)c1)N[C@H]1CCCNC1 333330811 OGOVAEPEMSRYKK-VIFPVBQESA-N 238.266 1.094 0 40 BDAB COc1ccc(Cc2c(N)n[nH]c2N)cc1 98174795 KPHPMNHOOYVICO-UHFFFAOYSA-N 218.260 1.174 0 40 BDAB Cc1ccc(N2CCN(C[C@@H](C)N)CC2)c(C)c1 96523926 NIKAZEINGHWAMN-CQSZACIVSA-N 247.386 1.773 0 40 BDAB COc1ccc(CCOC(C)=O)cc1F 95729908 XPHMPOMYTLMXMH-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB Cc1cccc([C@H]2N[C@H](C(=O)O)CS2)n1 96170782 NWULAZSWWCOTGJ-IUCAKERBSA-N 224.285 1.178 0 40 BDAB CCOc1cc(CCO)cc(F)c1F 95731731 IUSGTLDYVCBHOV-UHFFFAOYSA-N 202.200 1.898 0 40 BDAB CCOC(=O)c1cn(CC(F)(F)F)nc1N 95836877 KKCFMEICHLHMRY-UHFFFAOYSA-N 237.181 1.204 0 40 BDAB CC(=O)NC1CCN(c2ccc(C)cn2)CC1 95401202 SBZKGBDOBZVUBW-UHFFFAOYSA-N 233.315 1.495 0 40 BDAB CC(=O)Nc1cccc(-n2cnnc2C)c1 96137134 MSIIXOFMYDNXMU-UHFFFAOYSA-N 216.244 1.534 0 40 BDAB c1ccn(C[C@@H]2CC[C@@H]3NCCO[C@@H]23)c1 248329649 DQMLLTCZMBQSFE-SRVKXCTJSA-N 206.289 1.255 0 40 BDAB NCCCc1nnc(-c2cccs2)o1 11585896 HPDSUOLFSLJHSG-UHFFFAOYSA-N 209.274 1.689 0 40 BDAB COC(=O)c1[nH]ccc1-c1ccccn1 259782321 MTTVTVGLYVOOCH-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB Cc1nn(C2CC2)c(=O)c2cccnc12 634618609 XROKWJIJCIWYAN-UHFFFAOYSA-N 201.229 1.435 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H](O)[C@H]1C2 575440782 DJILWCVEWVIYRM-QEYWKRMJSA-N 227.304 1.671 0 40 BDAB COC(=O)c1ccnc(NC(=O)C2CCCC2)c1 72284935 VQPNOZQUCRVAFH-UHFFFAOYSA-N 248.282 1.997 0 40 BDAB Cc1nc([C@@H](N)c2ccccc2F)no1 36762382 AGVCUJHDNMDSGD-VIFPVBQESA-N 207.208 1.565 0 40 BDAB in-vitro CCCC[C@@H](NC(N)=O)C(=O)NC1CCCC1 49181536 ORRDAZIOWWLCJM-SNVBAGLBSA-N 241.335 1.272 0 40 BDAB COc1ccc(C(=O)NC[C@H](C)CO)c(F)c1 95418238 OBKPGCTYKLGTGX-QMMMGPOBSA-N 241.262 1.193 0 40 BDAB CNCC(=O)N1CCC[C@H]1c1ccccc1OC 83906201 KUYKJNOAXQFBFT-LBPRGKRZSA-N 248.326 1.578 0 40 BDAB OC[C@H]1C=C[C@@H](Nc2ncc(Cl)cn2)C1 95406843 HBZGISSHAWQGTK-IONNQARKSA-N 225.679 1.479 0 40 BDAB O=C(CCC(F)(F)F)N[C@@H]1CCSC1=O 1888846792 SDFPXYACZSHYLO-RXMQYKEDSA-N 241.234 1.477 0 40 BDAB Cc1ccc(N(C[C@@H](C)O)C[C@@H](C)O)cc1 2243588 JFZVSHAMRZPOPA-VXGBXAGGSA-N 223.316 1.563 0 40 BDAB in-vitro c1cn(CCN2CCc3sccc3C2)nn1 952964428 ASNJCYRUHVVTON-UHFFFAOYSA-N 234.328 1.398 0 40 BDAB O=C(c1ccccc1)N1N=CCC[C@@H]1O 17284586 RXARUWVMTVXUHU-JTQLQIEISA-N 204.229 1.227 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2cccc(C)c2C)CN1 19735817 VFYVITZSTXCAFS-RYUDHWBXSA-N 249.310 1.586 0 40 BDAB C(=C/c1ccccc1)\CNn1cnnc1 6222595 PJWLJXPFNLVRQX-QPJJXVBHSA-N 200.245 1.535 0 40 BDAB COc1c(/C=C/CO)cc2c(c1OC)OCO2 1728386 SNICMNWLOMALIJ-ONEGZZNKSA-N 238.239 1.438 0 40 BDAB C[C@@H]1C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]12 503863174 FSJKXTRSDQEWFT-IACUBPJLSA-N 244.338 1.501 0 40 BDAB O=C(NCc1ccccn1)c1cncc(F)c1 164132860 CREWMOHGZZKEOW-UHFFFAOYSA-N 231.230 1.546 0 40 BDAB CCCCS(=O)(=O)N1CCCCCC1 5821630 OJTJIYMTGJBBSE-UHFFFAOYSA-N 219.350 1.992 0 40 BDAB CN(C)CCCNC(=O)[C@@H]1C[C@@H]1c1ccccc1 2773390 CRFRLGAHNGYWIG-ZIAGYGMSSA-N 246.354 1.858 0 40 BDAB O=C(O)CSc1cc(N2CCCC2)ncn1 226100253 DPJUNPSAFVBYFH-UHFFFAOYSA-N 239.300 1.254 0 40 BDAB C[C@H](C(=O)N(C)C)N1CCCCCCC1 32751329 AKAPCQRBSVJRJU-LLVKDONJSA-N 212.337 1.729 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCO1 6251653 ADJBKYQHAXFIET-JTQLQIEISA-N 235.239 1.533 0 40 BDAB COC[C@@H](C)NC(=O)c1cccnc1SC 40480717 BJZVDSYKEKUMFQ-MRVPVSSYSA-N 240.328 1.568 0 40 BDAB COCC(=O)NCCc1ccc(F)cc1 40459893 BLAXBTZXDTYSAS-UHFFFAOYSA-N 211.236 1.131 0 40 BDAB Cc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O 86368 AWBOQSIIXFLDPI-UHFFFAOYSA-N 233.223 1.066 0 40 BDAB NCC12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 100152301 RLRLGCOWSAGSMP-WWAQEKKBSA-N 209.289 1.616 0 40 BDAB Cc1cc(-n2cncn2)ccc1C(=O)O 50577053 IBLGUBLXNQGMRR-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro c1ccc(CNCCn2cccn2)cc1 40543729 QOBCRUZXFUCCIJ-UHFFFAOYSA-N 201.273 1.673 0 40 BDAB CCNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 32675648 CMLWVBYNXDSIEZ-UHFFFAOYSA-N 220.272 1.592 0 40 BDAB CCOc1ccc([C@]2(C)NC(=O)N(C)C2=O)cc1 366231 UWLFLYNFPHJFKQ-ZDUSSCGKSA-N 248.282 1.482 0 40 BDAB O=C1CCC(C(=O)Nc2ccc(F)cc2)=NN1 157343 QMPDMJPWKFYWQA-UHFFFAOYSA-N 235.218 1.030 0 40 BDAB Cc1nc2ccccn2c1CNC1CCOCC1 37269445 WECJZWHBGNNDFQ-UHFFFAOYSA-N 245.326 1.911 0 40 BDAB CCCCC(=O)N(C)c1ccc(C(N)=O)cc1 79242478 DMRBYNASYAZWQG-UHFFFAOYSA-N 234.299 1.939 0 40 BDAB CCN(C(=O)[C@H]1C[C@@H]1C(=O)O)c1ccccc1 37516611 CEAFTXCGSLKSQD-QWRGUYRKSA-N 233.267 1.760 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(OCC(N)=O)cc1 23100486 DYCPSVUPUCIGLZ-LDYMZIIASA-N 248.282 1.145 0 40 BDAB N=C(NC(=N)C(F)(F)F)C(F)(F)F 38183978 XUMRUJGLULMBQP-UHFFFAOYSA-N 207.077 1.655 0 40 BDAB CC[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1 54965280 PMDKPKFPPRGHOK-LLVKDONJSA-N 234.299 1.573 0 40 BDAB CN(C)/C=C/C(=O)Nc1ccc(F)cc1F 1393428 MSRNIHHPTVPGRO-AATRIKPKSA-N 226.226 1.979 0 40 BDAB CC[C@@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1nnc[nH]1 106915971 RSPLRGITACONAA-UKKRHICBSA-N 248.330 1.808 0 40 BDAB CON(C)C(=O)[C@H](c1ccccc1)N1CCCC1 57910629 PBFLUUSIWRGZOR-ZDUSSCGKSA-N 248.326 1.843 0 40 BDAB COc1cc(NC(=O)c2c[nH]nn2)cc(OC)c1 108286013 ACHAZNAYZVBYIP-UHFFFAOYSA-N 248.242 1.074 0 40 BDAB CN[C@H](CN)c1ccc(F)c(Br)c1 50269869 RBMGQIGSLPNJAN-SECBINFHSA-N 247.111 1.807 0 40 BDAB COCC(=O)NC(C)(C)CC(C)(C)C 57156194 HPFTWPGNLKMYGQ-UHFFFAOYSA-N 201.310 1.964 0 40 BDAB Cc1nn(-c2ccccc2)cc1C(N)=O 102322303 FOIMWRNIASIXJX-UHFFFAOYSA-N 201.229 1.280 0 40 BDAB O=C1CSC(=O)N1CNc1ccccc1F 59457301 DSYRLMBPZHODRX-UHFFFAOYSA-N 240.259 1.891 0 40 BDAB COc1ccccc1[C@H]1C[C@H](CO)CN1 108351325 CIPYJJFOPZERCR-GXSJLCMTSA-N 207.273 1.338 0 40 BDAB Cc1ccc2c(c1)NC(=O)[C@@](O)(C(F)(F)F)O2 2479695 QZHWAXGLXJUSHJ-VIFPVBQESA-N 247.172 1.577 0 40 BDAB COc1ccc(-c2cc(=O)[nH]c(C)n2)cc1 45957091 VJEUXVAGFJHCDN-UHFFFAOYSA-N 216.240 1.754 0 40 BDAB CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O 39093201 OXVUGSGNURZEOU-JGVFFNPUSA-N 203.282 1.671 0 40 BDAB CS(=O)(=O)Nc1cc(C(=O)O)ccc1Cl 19414547 SPCBMHGUHKLVLV-UHFFFAOYSA-N 249.675 1.410 0 40 BDAB Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1F 4218357 OWVLQYNNEXUSHO-UHFFFAOYSA-N 248.213 1.378 0 40 BDAB c1ccc(CSc2nnc3[nH]cnn23)nc1 4708736 FBANPXOAQWVROR-UHFFFAOYSA-N 232.272 1.140 0 40 BDAB COC(=O)c1cc(Cl)cc(C(=O)O)c1 14984999 HLARAVKGVUMKCY-UHFFFAOYSA-N 214.604 1.825 0 40 BDAB in-vitro Cc1cc(C(=O)NC2(C(=O)O)CC2)c(C)o1 96424767 NDVWKLYCUBWWMW-UHFFFAOYSA-N 223.228 1.243 0 40 BDAB C[C@H](N[C@H]1C[C@@H](C)OC1=O)[C@@H](C)n1cccn1 69493302 XLRCKWRJQOSDJY-YTWAJWBKSA-N 237.303 1.126 0 40 BDAB CC[C@@](C)(CCO)NC(=O)c1cc(C)on1 97047570 IHDBMRFYOHOPFY-NSHDSACASA-N 226.276 1.264 0 40 BDAB CSc1nnc(CN2CCC[C@@H]2CO)s1 69811696 AYWOEYVLSGRKFB-SSDOTTSWSA-N 245.373 1.217 0 40 BDAB CN1CC[C@@H](Sc2ccccc2O)C1=O 70583891 IGIZRFFSOPBIIH-SNVBAGLBSA-N 223.297 1.715 0 40 BDAB Cc1nn(C)c(C)c1OC[C@@H]1CCOC1 98019216 JKLNWQHWXBVBTE-SNVBAGLBSA-N 210.277 1.452 0 40 BDAB Cc1[nH]ncc1C(=O)N1C[C@H]2CCC[C@H]2C1 98019135 XECPJVGMEACZKD-AOOOYVTPSA-N 219.288 1.590 0 40 BDAB CS(=O)(=O)N[C@@H]1CCOC2(CCCC2)C1 89486676 FKSXOIFBVQFQLW-SECBINFHSA-N 233.333 1.027 0 40 BDAB Cc1cscc1C(=O)NCC1(CO)CC1 89708903 LJDMFLQOKGQGCV-UHFFFAOYSA-N 225.313 1.559 0 40 BDAB NC[C@@H](O)c1ccc(Br)o1 21949731 GWZTUNVYBXSBRV-SCSAIBSYSA-N 206.039 1.034 0 40 BDAB CCc1cc([C@@H]2CCCN2CCN)on1 22763132 ANCHKLVGXVQXHU-JTQLQIEISA-N 209.293 1.333 0 40 BDAB S=C1NCCc2nc3ccccc3n21 68602942 KGJYBRHIXXTYQK-UHFFFAOYSA-N 203.270 1.315 0 40 BDAB CN(C)Cc1c(C(=O)O)[nH]c2ccccc12 34083848 WIBYXRMCCPQYHR-UHFFFAOYSA-N 218.256 1.928 0 40 BDAB COC(=O)[C@@H]1C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)N 32098955 UIZCHFQVEWSSEE-JDVQERKKSA-N 211.305 1.559 0 40 BDAB c1cc(N2CCC[C@H]2c2cnccn2)ncn1 72357375 ACHBGQHQPRKVTA-NSHDSACASA-N 227.271 1.608 0 40 BDAB CC(C)[C@@H]1c2cccn2CCN1S(C)(=O)=O 72368703 KAZLBZWSQDZLQH-LLVKDONJSA-N 242.344 1.460 0 40 BDAB Sc1ccc2nnc(-c3ccncc3)n2n1 70635260 CIPBWFNGAXYNEX-UHFFFAOYSA-N 229.268 1.475 0 40 BDAB CC(=O)N1CCC[C@@H]1c1cccnc1N(C)C 72212649 SDYBDQQUPGYJMB-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB COC(=O)Cc1sccc1C(=O)O 75601490 FZAIXCNBBGNPOF-UHFFFAOYSA-N 200.215 1.162 0 40 BDAB CCCCOc1ccc(S(=O)(=O)NC)cc1 77393854 CQUNGSHOENNUCJ-UHFFFAOYSA-N 243.328 1.774 0 40 BDAB Cc1c[nH]nc1[C@H]1CCN(CC2CCOCC2)C1 72382073 IUVHWWAQDVMBNM-ZDUSSCGKSA-N 249.358 1.934 0 40 BDAB CC(C)N1CCC[C@@H](c2cc(O)nc(N)n2)C1 72356959 BIMVLZNNAPAPBS-SECBINFHSA-N 236.319 1.352 0 40 BDAB COC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1 34407940 ANLYXIOQZYHUAE-MRVPVSSYSA-N 234.173 1.912 0 40 BDAB OCC1CCN(c2ncc(Cl)cn2)CC1 72202976 QDYIVJDKBSKZMX-UHFFFAOYSA-N 227.695 1.339 0 40 BDAB CC(C)N(CCO)[C@@H](C)c1ccccn1 79421735 YFGBJFKWCOZWES-NSHDSACASA-N 208.305 1.845 0 40 BDAB CCN(CC)c1cc(O[C@H]2CCNC2)ncn1 79440202 VDXNECSUJPQOLY-JTQLQIEISA-N 236.319 1.064 0 40 BDAB Cc1ccnc([C@H]2CCN(c3ccncn3)C2)n1 72381948 JFKSPNIMHCDNNI-NSHDSACASA-N 241.298 1.569 0 40 BDAB CC[C@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C 82370299 QLNZIWCMCVTDIC-IUCAKERBSA-N 215.293 1.767 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)NCc1ccco1 89938175 SLGYMCNODLULEA-SNVBAGLBSA-N 237.303 1.125 0 40 BDAB C[C@@H](Cc1ccccc1F)NC1(C(N)=O)CC1 191482097 INBYMTLWWDKFPF-VIFPVBQESA-N 236.290 1.364 0 40 BDAB C[C@H]1[C@H](N)CCN1C(=O)OC(C)(C)C 82383125 WKBDQHQZEPPWBJ-JGVFFNPUSA-N 200.282 1.343 0 40 BDAB NNCCc1cc(Cl)cc(Cl)c1 199542343 RRSKQILKKCUODK-UHFFFAOYSA-N 205.088 1.999 0 40 BDAB O=C(NCCc1ccco1)N1CC(F)C1 335356165 SMUWBNJFVWJQRH-UHFFFAOYSA-N 212.224 1.185 0 40 BDAB Nc1ccc([C@@H]2CNC(=O)C2)cc1OC(F)F 199777987 MSSIRVQGDSCTPE-ZETCQYMHSA-N 242.225 1.474 0 40 BDAB O=C(O)c1cn(Cc2cn3ccccc3n2)cn1 96517347 QRJGSQQPNHDGGX-UHFFFAOYSA-N 242.238 1.277 0 40 BDAB CC(C)(C)OC(=O)C[C@H](C(=O)O)C1CC1 98213266 YKHQTIZYPWUPQR-QMMMGPOBSA-N 214.261 1.829 0 40 BDAB Cc1nc(C2CC2)cc(N2CCC(N)CC2)n1 96516888 NGGQLPUKWKREAY-UHFFFAOYSA-N 232.331 1.590 0 40 BDAB CC(C)(C)OC(=O)NCCC(F)(F)C(=O)O 725239222 JMHKYNHCPLWQGE-UHFFFAOYSA-N 239.218 1.621 0 40 BDAB Fc1cccnc1O[C@H]1CSC2(CNC2)C1 585103587 BTLXVDDLYSXLSG-MRVPVSSYSA-N 240.303 1.447 0 40 BDAB CN1CC(=O)N([C@H]2CCCc3cnccc32)C1=O 900141764 JHSHAIGPSOFPFO-NSHDSACASA-N 245.282 1.353 0 40 BDAB CC(=O)N1CC[C@](O)(COc2ccccc2)C1 585269390 RNPGHVNNWBBNMH-CYBMUJFWSA-N 235.283 1.049 0 40 BDAB Cn1cc(C(=O)N2CCOc3ccccc32)cn1 36763871 KYTZQBDRLSBLEU-UHFFFAOYSA-N 243.266 1.459 0 40 BDAB COC(=O)c1ccc(F)nc1Br 47202522 HZUAEJBUNAEEGN-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB in-vitro CS(=O)(=O)c1ccccc1N1CCCC1 72990557 MOGBXJRZBVXWRK-UHFFFAOYSA-N 225.313 1.690 0 40 BDAB Cc1cnc(N(C)CC2CCNCC2)nc1 86704034 URMJHESKFWPSOH-UHFFFAOYSA-N 220.320 1.221 0 40 BDAB CN(C(=O)[C@@H](N)c1ccccc1)C1CC1 87297978 LAHNUGWJJBCUNK-NSHDSACASA-N 204.273 1.307 0 40 BDAB CNCc1cc(-c2cnn(C)c2)ccc1F 38073102 OLEAOSKBVVQOIX-UHFFFAOYSA-N 219.263 1.946 0 40 BDAB CC(C)C(=O)N1CCO[C@@H]2CCCC[C@H]21 41194496 JTBXQWSLVYNHNZ-GHMZBOCLSA-N 211.305 1.812 0 40 BDAB Nc1cc(-c2cnc3ccccn23)no1 1535695136 BAKRYLHLWIRGIS-UHFFFAOYSA-N 200.201 1.572 0 40 BDAB CC(C)(C)OC(=O)NC[C@]1(C)CCN1 238174296 VZWUKGBWIMAIBP-JTQLQIEISA-N 200.282 1.263 0 40 BDAB CC(=O)O[C@H]1CC[C@@]2(C)OC(=O)C[C@@H]2C1 5465006 FSCYTWMKSREIAW-ATZCPNFKSA-N 212.245 1.424 0 40 BDAB C[C@H](NC(=S)Nc1ccccc1)C(=O)O 5798547 NMMPDIONFGOBEY-ZETCQYMHSA-N 224.285 1.446 0 40 BDAB CC(C)c1ccc(C(=O)NN2CCOCC2)cc1 5912527 GWHICIFEABQPCV-UHFFFAOYSA-N 248.326 1.787 0 40 BDAB CN(C)c1nc([C@H]2CCCN2)cn2cccc12 205689106 FAJNNJTZKRODTN-SNVBAGLBSA-N 230.315 1.825 0 40 BDAB COC(=O)C[C@H](N)c1ccc(OC(F)F)cc1 20577490 PIZODTVQRJPXQY-VIFPVBQESA-N 245.225 1.851 0 40 BDAB O=C(O)Cn1cc(-c2ccncc2)cn1 21365221 URLYMJBECSSALI-UHFFFAOYSA-N 203.201 1.030 0 40 BDAB C[C@H](O)C(=O)OCCOCc1ccccc1 1688345 PBXWRTIMUDYEEH-JTQLQIEISA-N 224.256 1.127 0 40 BDAB CC1(COC(=O)c2ccccc2)COC1 59790333 HFYSAAPREXHSMW-UHFFFAOYSA-N 206.241 1.880 0 40 BDAB C[C@H](C(=O)NC1CC1)N1CCc2ccccc21 7347791 BJBHFTLHZUJAHU-SNVBAGLBSA-N 230.311 1.716 0 40 BDAB Cc1ccc(SCC(=O)NC(N)=O)cc1 7646080 RTBFBSKOAYITGF-UHFFFAOYSA-N 224.285 1.282 0 40 BDAB CN(CC(N)=O)[C@H]1CCc2ccccc21 12921942 DQDSARJIMWCDMJ-NSHDSACASA-N 204.273 1.091 0 40 BDAB COc1ccc(CN2CCN(C(C)=O)CC2)cc1 32747629 PJLKVDZVPIJMLW-UHFFFAOYSA-N 248.326 1.359 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2[C@@H](C(=O)O)[C@@H]21 96029359 GUOCNDJUQRXVIX-IWSPIJDZSA-N 241.287 1.717 0 40 BDAB in-vitro O=C(O)[C@H]1CCCN1Cc1ccccc1F 20266784 XCRPHXSBEXPDQI-LLVKDONJSA-N 223.247 1.875 0 40 BDAB Cc1ccoc1C(=O)N[C@@H](C)Cn1cccn1 31395869 BSEOXQHZUQPESZ-JTQLQIEISA-N 233.271 1.603 0 40 BDAB FC(F)(F)c1ccccc1-c1nnn[nH]1 89780 TXJPDNSMRRSOGY-UHFFFAOYSA-N 214.150 1.886 0 40 BDAB CC(=O)N1N=C(c2ccccc2)OC1(C)C 323928 CSNFTOTUZCWEIG-UHFFFAOYSA-N 218.256 1.963 0 40 BDAB CNC(=O)N1C[C@@H]2CC[C@](C)(C1)OC2(C)C 1584288 VVTKWIGEYMKJLX-JOYOIKCWSA-N 226.320 1.605 0 40 BDAB CC(=O)N(C)c1nnc(-c2ccc(C)nc2)s1 1348910 NNVLBNDFYUWOAH-UHFFFAOYSA-N 248.311 1.891 0 40 BDAB CC(=O)N(C)[C@H]1CCN(c2ccccc2)C1=O 78598877 REFACDKTUZPUCQ-LBPRGKRZSA-N 232.283 1.270 0 40 BDAB O[C@H](Cc1ccncn1)C(Cl)(Cl)Cl 1562220 WGJYZKNZRPLEOO-ZCFIWIBFSA-N 241.505 1.750 0 40 BDAB Fc1ccccc1-c1nc2nncn2[nH]1 3162862 ZDLFZUZCDLPQNH-UHFFFAOYSA-N 203.180 1.259 0 40 BDAB O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C21CCCC1 4565663 CEEWFKXHCKFINM-FIRGSJFUSA-N 236.267 1.764 0 40 BDAB CCOc1ccc(C[C@@H](N)CC(=O)O)cc1 57952619 WRDYBARVIOLKIO-SNVBAGLBSA-N 223.272 1.430 0 40 BDAB Cc1nc(N2CCOCC2)c2ccsc2n1 1094911 ORWVZMJDHDFKBI-UHFFFAOYSA-N 235.312 1.836 0 40 BDAB Cc1cccc(N2C(=O)[C@H]3C[C@@H]3C2=O)c1 100935623 GQKBFLIMLYQFOR-UWVGGRQHSA-N 201.225 1.504 0 40 BDAB CSCC(=O)NC(=O)NC1CCCCC1 47895586 QSCFTSYPDVJCDR-UHFFFAOYSA-N 230.333 1.508 0 40 BDAB O[C@@H](c1ccc2c(c1)OCCO2)c1ccccn1 55201291 LUEOWIPLHACQNY-AWEZNQCLSA-N 243.262 1.935 0 40 BDAB C[C@@H](c1ccc(F)cc1F)S(N)(=O)=O 50350138 LLEOUUIUZMBSRD-YFKPBYRVSA-N 221.228 1.314 0 40 BDAB C[C@@]1(C(=O)CNc2ccccn2)CCC(=O)O1 1822369 YXYGLLDQUHCHCW-LBPRGKRZSA-N 234.255 1.158 0 40 BDAB CCn1cc(-c2nn(C)cc2C(=O)O)cn1 44496271 PCZWTTTUVMUXPV-UHFFFAOYSA-N 220.232 1.002 0 40 BDAB in-vitro C[C@H]1C[C@H](C)CN(C(=O)c2nccnc2N)C1 12741973 AWHSHUCNVSCRQV-IUCAKERBSA-N 234.303 1.177 0 40 BDAB CCNC(=O)[C@]12CC[C@@](C)([C@H](O)C1)C2(C)C 100748321 UCWJHJXXSOEREK-ICCXJUOJSA-N 225.332 1.700 0 40 BDAB CC(C)C[C@@H](NC(=O)C1CC1)C(=O)N(C)C 44943837 AVZBZKKVIBJGEB-SNVBAGLBSA-N 226.320 1.016 0 40 BDAB O=C(c1ccncc1)N(C[C@H]1CCOC1)C1CC1 44941069 PNWWLUMBAFKJRT-LLVKDONJSA-N 246.310 1.723 0 40 BDAB CC(C)NC(=O)COC(=O)/C=C/c1ccccc1 3390668 NTXRDVBMFMSBOJ-CMDGGOBGSA-N 247.294 1.768 0 40 BDAB O=C(NC[C@H]1COc2ccccc2O1)C1CC1 22466459 HWUJWAZBFZZREB-JTQLQIEISA-N 233.267 1.353 0 40 BDAB O=C(C[C@H]1C=CCC1)NCCCn1ccnc1 48343758 AZVJKIUSNYSUNR-LBPRGKRZSA-N 233.315 1.746 0 40 BDAB Cc1nn(CSCC(=O)O)c(C)c1Cl 2537827 KLEFKPOMCOXBCL-UHFFFAOYSA-N 234.708 1.929 0 40 BDAB CS(=O)(=O)Cc1nc(-c2ccccc2)no1 46117006 POHLHBMWIJLRKT-UHFFFAOYSA-N 238.268 1.281 0 40 BDAB C=CC(=O)N[C@H]1CCCc2c1cnn2C 37012826 SQDSYZNCXYXKLA-VIFPVBQESA-N 205.261 1.100 0 40 BDAB C[C@H]1CN(S(C)(=O)=O)c2ccccc21 38313088 XKIXGUCVVVZCMV-QMMMGPOBSA-N 211.286 1.570 0 40 BDAB COCCCNC(=O)NCc1ccc(C)cc1 49264926 IRAPZIDZMLJDLL-UHFFFAOYSA-N 236.315 1.831 0 40 BDAB CCN(N)C(=S)Nc1ccc(F)cc1 13683481 GIIOAQMDRGROTR-UHFFFAOYSA-N 213.281 1.718 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)c2cnccn2)C1 13956066 KNCVXWYAKAKSSA-UWVGGRQHSA-N 219.288 1.595 0 40 BDAB O=S1(=O)NCCCCN1Cc1ccccc1 14008004 JHTKYQQQHIFMHU-UHFFFAOYSA-N 240.328 1.117 0 40 BDAB O=C1CCNCCN1Cc1cccc(F)c1 4993013 HCGHYJUSFLXCJH-UHFFFAOYSA-N 222.263 1.148 0 40 BDAB in-vitro CON(C)C(=O)c1ccc(NC2CC2)nc1 67285350 HSIHASKDRURCRG-UHFFFAOYSA-N 221.260 1.289 0 40 BDAB CN1C(=O)CC[C@@H]1c1cncc(C(=O)O)c1 65739475 BRPNTJZYIZZLBE-SECBINFHSA-N 220.228 1.073 0 40 BDAB in-vitro Cc1nc(S[C@@H](C)C(N)=O)nc(C)c1C 7253102 MVVHZKPMRURBPK-QMMMGPOBSA-N 225.317 1.368 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)nn2)cc1C 15829234 YEPYSFZVSIZCKJ-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB Cc1ccc(N2CCCC2=O)c(C(=O)O)c1 19807116 QRLUZUUCMRSYKO-UHFFFAOYSA-N 219.240 1.820 0 40 BDAB in-vitro c1cnc(-c2nc([C@H]3CCOC3)no2)cn1 96462768 HGNNMIHZMFWWRL-ZETCQYMHSA-N 218.216 1.031 0 40 BDAB O[C@@]12CCCC[C@@H]1O[C@]1(O)CCCC[C@H]1O2 18212574 OLLWHBLCQGPTMZ-WRWGMCAJSA-N 228.288 1.296 0 40 BDAB Cc1cc(C(=O)OCc2ccoc2C)[nH]n1 71905085 QIDZNXFOEOGQRR-UHFFFAOYSA-N 220.228 1.977 0 40 BDAB NC(=O)c1ccnc(NCc2ccco2)c1 72275453 VQQLSLLGXILOND-UHFFFAOYSA-N 217.228 1.386 0 40 BDAB CC1(NC(=O)c2ccc(O)cc2O)CCC1 97236608 TUDKHQHMDCWXBF-UHFFFAOYSA-N 221.256 1.770 0 40 BDAB Cc1ncsc1-c1nc(-c2cnccn2)no1 84510417 NGZCLMAMFBTITO-UHFFFAOYSA-N 245.267 1.959 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)c2ccc(F)cc21 62712362 RRAKWOPMPVLEGO-MRVPVSSYSA-N 223.203 1.360 0 40 BDAB Cc1noc(C)c1[C@H]1CCCN1CCN 22763037 XLOVCVALEQYLTK-SNVBAGLBSA-N 209.293 1.387 0 40 BDAB CCN(CCN1CCCC1)[C@@H]1CCCNC1 67459675 KPCMFOLPJWNMAR-CYBMUJFWSA-N 225.380 1.156 0 40 BDAB CCOC(=O)Cc1ccc2c(c1)CCO2 73930576 ZIZHKQFWJMCSDD-UHFFFAOYSA-N 206.241 1.727 0 40 BDAB NC[C@@H](CO)[C@@H](c1ccccc1)N1CCCC1 72210325 GIZJALXYCUENPH-UONOGXRCSA-N 234.343 1.391 0 40 BDAB Cc1cc([C@@H]2CCCN(CC(N)=O)C2)ccn1 72366581 ORDFBMRYCBFPBY-GFCCVEGCSA-N 233.315 1.055 0 40 BDAB Cc1ccoc1C(=O)N[C@H](C)Cn1ccnc1 42513588 QGCAZZYFFPFLAE-SNVBAGLBSA-N 233.271 1.603 0 40 BDAB COc1ccc(Sc2nc(C)n[nH]2)c(N)c1 70462255 ASDWEWYUPBUAEI-UHFFFAOYSA-N 236.300 1.855 0 40 BDAB CNC(=O)c1ccc2oc(Cl)nc2c1 225973338 HAMBKTFPFKGZOA-UHFFFAOYSA-N 210.620 1.841 0 40 BDAB N#CN1CC[C@@H](OCc2ccccc2)C1 138448811 UGMZPOGFVIKIJA-GFCCVEGCSA-N 202.257 1.759 0 40 BDAB CC(C)C[C@H]1CCCN(S(C)(=O)=O)C1 89821111 OZKXFILJKXZBOS-SNVBAGLBSA-N 219.350 1.704 0 40 BDAB COc1ccc(C)cc1[C@@H](C)NS(C)(=O)=O 48955677 IFFFNKSXLWUPQG-SECBINFHSA-N 243.328 1.614 0 40 BDAB CCCCN1C(=O)C(C)=C(C)[C@@H]1NC(C)=O 199419380 HLGIYAFXLPJGGS-LLVKDONJSA-N 224.304 1.427 0 40 BDAB COCCN1CC[C@@H](CNc2ccccn2)C1 97200614 OYAIVJGOSSSHJC-LBPRGKRZSA-N 235.331 1.462 0 40 BDAB CNC(=O)c1cccc(Cn2cc(C)cn2)c1 98013752 CTMGOAZOVFRNDE-UHFFFAOYSA-N 229.283 1.599 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2CCCS2)CCS1 95962379 GPQIRUKKWCXOPN-BDAKNGLRSA-N 231.386 1.846 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(F)cc1 143433103 KGNGGTYKMVWQIO-IUCAKERBSA-N 208.188 1.729 0 40 BDAB O=C(O)Cc1c2cccccc-2[nH]c1=O 238664755 YXZUAYZADHCSPX-UHFFFAOYSA-N 203.197 1.107 0 40 BDAB CNC[C@H]1C[C@@H]1CN1Cc2ccccc2C1 96509362 CHBIEADHJMWUNG-ZIAGYGMSSA-N 216.328 1.858 0 40 BDAB CCOC(=O)c1cc(OC)n(-c2ccccn2)n1 95094173 KVSYSLHNPMCTIQ-UHFFFAOYSA-N 247.254 1.453 0 40 BDAB CCCC(=O)N1CCC(Oc2ncccn2)CC1 85557085 XUFVNYHZLIHQAC-UHFFFAOYSA-N 249.314 1.647 0 40 BDAB CCc1ccc(C(=O)COC(C)=O)cc1 394587242 YENOAICOSUGHEN-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB C[C@H]1Cc2ccccc2[C@H]1NS(C)(=O)=O 69703476 CMRRLEGAQXUGMF-KWQFWETISA-N 225.313 1.469 0 40 BDAB C[C@@H]1CC[C@H](CO)N1C[C@H]1CC2(CCC2)CO1 880434511 CYAOFELCPVACDK-JHJVBQTASA-N 239.359 1.791 0 40 BDAB COC(=O)c1cccc(N2CCCNC2=O)c1 15414028 WPTZVMXSGLGWLK-UHFFFAOYSA-N 234.255 1.393 0 40 BDAB COCCOCC(F)(F)C(F)(F)F 1083807999 QVXPVSUGMQGRTA-UHFFFAOYSA-N 208.126 1.847 0 40 BDAB CC(C)C(=O)N(C)Cc1ccc(C(=O)O)cc1 37863478 OZRIGBUKQICXAE-UHFFFAOYSA-N 235.283 1.999 0 40 BDAB in-vitro C[C@@H](CCCO)N[C@@H]1CCCSC1 87358208 CRDSZVDHCHZDDR-VHSXEESVSA-N 203.351 1.633 0 40 BDAB COCCNS(=O)(=O)c1ccc(C)c(C)c1 13939036 FYILBRYSWQUKKA-UHFFFAOYSA-N 243.328 1.228 0 40 BDAB CC1=NN(C=O)[C@](O)(c2ccccc2)C1 5232396 IOGJIIKLCNDRPQ-LLVKDONJSA-N 204.229 1.070 0 40 BDAB O=C(O)CN1C(=O)C2(CCCC2)c2ccccc21 13609364 WIAAEKFVHWRLOS-UHFFFAOYSA-N 245.278 1.930 0 40 BDAB COc1ccc(-c2nc(O)c(C)c(=O)o2)cc1 16265009 SFPATALDAWTTJL-UHFFFAOYSA-N 233.223 1.724 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1ccc(F)c(F)c1 169188790 QVTMZYGXPSWCFZ-RNCFNFMXSA-N 241.281 1.868 0 40 BDAB CC(=O)c1cc(/C=C2\CCOC2=O)ccc1O 1628265 RSRJFLATPOURPB-UXBLZVDNSA-N 232.235 1.925 0 40 BDAB Cc1cc(-c2ncc[nH]2)nc([C@H]2CCCN2)n1 205687270 PDTGXIBBVZHOSV-SECBINFHSA-N 229.287 1.600 0 40 BDAB O=C(CC1CC1)NCc1cnn2c1CCCC2 225611431 VDCFWKSFMANGGK-UHFFFAOYSA-N 233.315 1.636 0 40 BDAB CCc1cc(C(=O)O[C@H](C)C(N)=O)sc1C 12950729 HHPJXCHXDUUYEV-ZCFIWIBFSA-N 241.312 1.650 0 40 BDAB COc1ccc(C=CC(=O)O)cc1OC 1857775664 HJBWJAPEBGSQPR-UHFFFAOYSA-N 208.213 1.802 0 40 BDAB Cc1nnnn1-c1cc2c(s1)CCCC2 4917484 JIOPAAUMJWYCPW-UHFFFAOYSA-N 220.301 1.911 0 40 BDAB COCC(=O)c1ccc(OC)cc1OC 36181162 OQGAJRIAAGHEFZ-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB CC(C)C[C@H]1NC(=O)[C@@H](CC(C)C)NC1=O 1763539 XWYXUMDVQIOAPR-NXEZZACHSA-N 226.320 1.062 0 40 BDAB biogenic,in-vitro CC[C@@H](NS(C)(=O)=O)c1ccccc1OC 30363210 PNXPEQIIYAUEPZ-SNVBAGLBSA-N 243.328 1.696 0 40 BDAB CCC[C@@H](C)NC(=O)N1CCOCC1 30377 WPLKUJXCYRULBR-SECBINFHSA-N 200.282 1.217 0 40 BDAB CN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccccc12 100501342 XEJBQYMNVOAPJS-JOYOIKCWSA-N 218.256 1.881 0 40 BDAB CSc1ccccc1NC(=O)N[C@H](C)CO 40526175 XBRMLFUDHFFQAE-MRVPVSSYSA-N 240.328 1.911 0 40 BDAB c1ccc2c(c1)CCC[C@@H]2N1CCNCC1 31889613 DLLBLNFCUXJHHV-AWEZNQCLSA-N 216.328 1.969 0 40 BDAB in-vitro C[C@H]1CCCCN1C(=O)n1cc[n+](C)c1 32628711 XXOQFMMNDJQEGT-JTQLQIEISA-N 208.285 1.155 0 40 BDAB O=C(O)Cc1nnc(-c2ccccc2)o1 396004 YGRNVAALOPXOMQ-UHFFFAOYSA-N 204.185 1.364 0 40 BDAB in-vitro Cc1c(C(=O)N[C@H](C)Cc2ccco2)cnn1C 33209160 PWQWDXSEMVLJGE-SECBINFHSA-N 247.298 1.683 0 40 BDAB C[C@H](O)c1c(O)ccc2ccc(=O)oc12 83167 GNGFNSLFVIRABT-LURJTMIESA-N 206.197 1.552 0 40 BDAB CC(C)[C@@]1(C)C(=O)N=C2c3ccccc3C(=O)N21 86633 IRZIRPLBWVYQDJ-AWEZNQCLSA-N 242.278 1.844 0 40 BDAB C[C@]12C[C@H](NC(=S)N1)c1ccccc1O2 424736 XRROYJNMXAHSGS-KWQFWETISA-N 220.297 1.704 0 40 BDAB CCC(=O)Nc1ccccc1C(=O)OC 2737769 VGXVLVNJSSONHX-UHFFFAOYSA-N 207.229 1.822 0 40 BDAB CC[C@@H](Cc1ccccc1)C(=O)NC(N)=O 2046348 OZBQWXRWNSSGJO-JTQLQIEISA-N 220.272 1.450 0 40 BDAB Cc1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1 12357570 QEIUQXDDRPCDEX-UHFFFAOYSA-N 245.160 1.755 0 40 BDAB NC(=O)CSc1ccc(-c2ccco2)nn1 4357718 KSCQNZFDULJLGZ-UHFFFAOYSA-N 235.268 1.314 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 4722719 NHHYWJZHVDNDBI-BZNPZCIMSA-N 222.240 1.374 0 40 BDAB COc1ccc(CNC(C)(C)CO)cc1F 35188324 TWIDGNURGHCRAR-UHFFFAOYSA-N 227.279 1.695 0 40 BDAB CC[C@@H]1CN(c2nc(N)cs2)CCO1 103694663 UPMNBJNFWZYQKL-SSDOTTSWSA-N 213.306 1.341 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C 108625001 YAPLRDQFBJRLLP-HOTUBEGUSA-N 211.305 1.262 0 40 BDAB O=C(C1CCCC1)N1CCN2CCC[C@@H]2C1 27932657 CQLLMNRUJHSIOZ-GFCCVEGCSA-N 222.332 1.483 0 40 BDAB CS(=O)(=O)C[C@H](N)c1cccc(Cl)c1 52788839 VXBIZPJDFHOUJU-VIFPVBQESA-N 233.720 1.384 0 40 BDAB COC(C)(C)CNC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 102707134 MXIRTYZNPZDVMO-DCAQKATOSA-N 223.316 1.740 0 40 BDAB C=Cn1nnc(NC(=O)c2ccccc2C)n1 10119526 JJUDSVLMORPBNY-UHFFFAOYSA-N 229.243 1.334 0 40 BDAB CC(C)C(=O)NC[C@@H]1COC2(CCCCC2)O1 10220447 XCSIKNQGLQUNCJ-LLVKDONJSA-N 241.331 1.834 0 40 BDAB CC(C)n1c([C@H]2CCCNC2)n[nH]c1=S 60276624 YIJDMGSSJXXVIC-QMMMGPOBSA-N 226.349 1.989 0 40 BDAB in-vitro c1nc(N2CCOCC2)c2ccsc2n1 3340900 PILLECMIRQLTLT-UHFFFAOYSA-N 221.285 1.528 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)C2(CC2)C1 38339297 OSAFCJVHOTUDCP-UHFFFAOYSA-N 211.261 1.586 0 40 BDAB in-vitro Nc1nc(-c2ccc3c(c2)CCC3)n[nH]1 19412514 JQFPEDNNJFIGRA-UHFFFAOYSA-N 200.245 1.543 0 40 BDAB in-vitro Cc1ncc(C(=O)NCCN2CCCC2)s1 65403858 SVGKUKBNFGXDNC-UHFFFAOYSA-N 239.344 1.277 0 40 BDAB CC(/C=C1\NC(=S)NC1=O)=C\c1ccccc1 4515068 OPQKJTOYYQZONP-BGZVTZOUSA-N 244.319 1.978 0 40 BDAB O=Cc1ccc(N2CCSCC2)nc1 20246786 GZJMABCZELJASP-UHFFFAOYSA-N 208.286 1.447 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CCCN[C@H]2C)c1 91496687 QBNLHOANVIRYRH-AAEUAGOBSA-N 232.327 1.865 0 40 BDAB c1cnnc(N2CCC[C@H](NC3CCCC3)C2)c1 69809918 DTDHHGMNNHSUNH-ZDUSSCGKSA-N 246.358 1.978 0 40 BDAB NC(=O)c1ccc(Br)c(O)c1 95712399 GUKCLJBAVMNZJH-UHFFFAOYSA-N 216.034 1.254 0 40 BDAB in-vitro COCc1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1 88570082 GZIIMYNXPZKWPB-RYUDHWBXSA-N 235.283 1.221 0 40 BDAB COC(=O)/C(C#N)=C/c1cccc(C(=O)O)c1 95943451 STQPUPWFBBYIDF-UXBLZVDNSA-N 231.207 1.465 0 40 BDAB Nc1ncnn1-c1ccc(Br)cc1 54404561 SOIOKMVTPOBREU-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB OCCN(Cc1cnc(Cl)s1)C1CC1 79421963 OPAHXYOFJDRKBM-UHFFFAOYSA-N 232.736 1.753 0 40 BDAB COC[C@@H](C)OC(=O)c1cc(C(C)C)[nH]n1 73836412 VCJBUPBYAFMQFU-MRVPVSSYSA-N 226.276 1.725 0 40 BDAB O=C(O)c1cccc(-c2cccnc2)n1 39117511 JDIWAIVHNHCTTG-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCCC1 32907352 CQZDKOOOKDJIHT-SECBINFHSA-N 226.320 1.160 0 40 BDAB CN1C[C@H](C(=O)O)[C@H](c2ccc3c(c2)OCO3)C1 217666761 ZHKJYJFYYDKPRX-UWVGGRQHSA-N 249.266 1.145 0 40 BDAB O=C(O)[C@@H]1C[C@H](C(F)(F)F)Cn2ccnc21 521401267 ISEMOGUSFGHRTP-NTSWFWBYSA-N 234.177 1.634 0 40 BDAB Cc1cc(=O)[nH]c(-c2ccc(N)cc2)n1 38342413 MORZWQNHAIEWLM-UHFFFAOYSA-N 201.229 1.328 0 40 BDAB in-vitro CN1CCCC[C@H]1c1nc(CCCN)no1 218377681 VKMHSVMCCSVXNO-VIFPVBQESA-N 224.308 1.118 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1ccc(O)nn1 32818702 PNAXWKZZDVLJKO-QMMMGPOBSA-N 247.254 1.136 0 40 BDAB COC(=O)C1CCN(c2ccc(N)cc2C)CC1 216931571 DMKHEIYXHOMKRX-UHFFFAOYSA-N 248.326 1.967 0 40 BDAB c1cnc(Nc2cncc([C@@H]3CCCN3)n2)nc1 72376504 SPXIQGZQOUCNGJ-VIFPVBQESA-N 242.286 1.435 0 40 BDAB O=C(O)COC1CCN(Cc2ccccc2)CC1 79390251 OVMWUKRHJWOARR-UHFFFAOYSA-N 249.310 1.752 0 40 BDAB Cn1cc(-c2noc(-c3ccco3)n2)cn1 78774334 IBVPSUXVCHVMJK-UHFFFAOYSA-N 216.200 1.730 0 40 BDAB O=c1c2c([nH]c3c(F)cccc13)CCNC2 70451506 FKEZWDPXWZMVIQ-UHFFFAOYSA-N 218.231 1.313 0 40 BDAB CO[C@@H](C(=O)N1CCCCO1)c1ccccc1 180907779 XEZQRTQOTFFODN-GFCCVEGCSA-N 235.283 1.928 0 40 BDAB CCCCS(=O)(=O)CCCCCN 82790639 XBKXFXBWHABRML-UHFFFAOYSA-N 207.339 1.330 0 40 BDAB Cc1cc(I)ncc1N 85224215 XDHVIGDFAAGQOW-UHFFFAOYSA-N 234.040 1.577 0 40 BDAB O=C1[C@H]2CCCC[C@@H]1CC[C@@H]2N1CCOCC1 45027879 SNFCONHORNRIMQ-AGIUHOORSA-N 237.343 1.857 0 40 BDAB COC(=O)C1(Oc2ccc3c(c2)OCO3)CC1 85392356 KMQPDDGINQFIOB-UHFFFAOYSA-N 236.223 1.500 0 40 BDAB Cc1cc(F)c(N)c2ccc(C(=O)O)nc12 85399936 NFIVSPPKGVOGKR-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB CCOCCCN1CCN[C@@H]2CCCC[C@@H]21 225712283 KZKNJYKAMVANNE-OLZOCXBDSA-N 226.364 1.629 0 40 BDAB COc1ccc(NC(=O)[C@H]2C[C@@H]2C)c(C)n1 95414206 XVLPICMAYGGBNG-CBAPKCEASA-N 220.272 1.993 0 40 BDAB CN1C(=O)N(CC[C@@H]2CCOC2)C(=O)C1(C)C 335280283 JEYBQSAPQYATMG-SECBINFHSA-N 240.303 1.086 0 40 BDAB C1CC(c2nc(CC3CCNCC3)no2)C1 96511441 WCBJJQDXGRCGSJ-UHFFFAOYSA-N 221.304 1.879 0 40 BDAB CCN(CC)CCCNCc1cnn(C)c1C 93649224 KLCYSCHACQEQFV-UHFFFAOYSA-N 238.379 1.550 0 40 BDAB O=C(O)CCNC(=O)Cc1cc(F)cc(F)c1 96007038 SVJFMVLYXKOESA-UHFFFAOYSA-N 243.209 1.098 0 40 BDAB O=C(O)c1cnnc(OCC(F)(F)F)c1 95096639 DHDSFXUNUBKPQV-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB CN1CC[C@]2(c3ccccc3)CCNC[C@H]12 96251809 HMPCVUFHIWQIKI-KBPBESRZSA-N 216.328 1.622 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)c1ccccc1F 96524833 XHELDRBUPLVQIX-GZMMTYOYSA-N 245.319 1.649 0 40 BDAB Cn1cnc([C@@H](N)c2ccc(Cl)cc2)n1 95534063 BBTLNUSOCGBFAQ-VIFPVBQESA-N 222.679 1.517 0 40 BDAB CO[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 247822380 DMYVPYRBIFQPBV-VXGBXAGGSA-N 235.283 1.218 0 40 BDAB Cc1c[nH]c(-c2cc(C[C@H]3CCNC3)ncn2)n1 257205576 AZSCCPPSMJOTFR-SNVBAGLBSA-N 243.314 1.327 0 40 BDAB O=C(O)C12CC(c3ccnc(Cl)n3)(C1)C2 575624256 SKRHANDQUAKMLU-UHFFFAOYSA-N 224.647 1.636 0 40 BDAB Cc1ccc2nc(N)n(C(C)(C)CO)c2c1 675081792 LTFYYSNUQRIHNT-UHFFFAOYSA-N 219.288 1.654 0 40 BDAB CC(C)c1cc(C(=O)NCc2cccnc2)n[nH]1 44838267 XMEQIEHGFNZAPM-UHFFFAOYSA-N 244.298 1.858 0 40 BDAB CCCCCC[C@@H](C)NC(=O)c1n[nH]c(=O)[nH]1 48733240 WOZVOAHUJUJUNW-MRVPVSSYSA-N 240.307 1.187 0 40 BDAB Cn1c(=O)n(CC(=O)C(C)(C)C)c2ccccc21 50279573 SQXWVQYNZSWPDL-UHFFFAOYSA-N 246.310 1.955 0 40 BDAB CC1(C)CN(C(=O)CN)c2ccc(Cl)cc21 82549334 PZCHZAJPQJCQRS-UHFFFAOYSA-N 238.718 1.923 0 40 BDAB O=c1[nH]c(-c2ccon2)nc2cc(F)c(F)cc12 74797531 BCZUMIMGSFNHPB-UHFFFAOYSA-N 249.176 1.856 0 40 BDAB CC(C)(C)CCNc1ccc(C(N)=O)nn1 75046391 TZOBHIGHBZKFKW-UHFFFAOYSA-N 222.292 1.424 0 40 BDAB O=c1cccnn1Cc1csc(C2CC2)n1 195418531 GBBSPXYXJRCRQJ-UHFFFAOYSA-N 233.296 1.626 0 40 BDAB Nc1c(F)ccc(Br)c1O 307522602 CERQYDVVFNUSOS-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB COc1ccc(CNC2CC2)c(OC)c1OC 8473491 AULJYXGEDLXIFJ-UHFFFAOYSA-N 237.299 1.964 0 40 BDAB COc1ccccc1N1CCC(N)CC1 19513434 UMGLLRUDCQFRQU-UHFFFAOYSA-N 206.289 1.623 0 40 BDAB in-vitro CC(=O)OCC(=O)[C@@H]1CCC=C[C@@H]1OC(C)=O 5202940 LQHMRQODXKSYHN-JQWIXIFHSA-N 240.255 1.017 0 40 BDAB CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 12403058 HZZBHUQGZJXCEV-NXEZZACHSA-N 207.273 1.738 0 40 BDAB biogenic COC(=O)/C=C\CCO[C@@H]1CCCCO1 17061966 AIQMFMPCIXBZSF-ZYVOWACSSA-N 214.261 1.649 0 40 BDAB CO[C@H](C)CN(C)C(=O)c1cc(C2CC2)n[nH]1 19455907 CYAAXTPGJFMAIG-MRVPVSSYSA-N 237.303 1.394 0 40 BDAB COC(=O)[C@]1(Nc2ccccc2)CCNC[C@@H]1C 168916016 PPYCOHQKAGCQAR-FZMZJTMJSA-N 248.326 1.640 0 40 BDAB O=C(O)CCNC(=O)CCCc1ccccc1 20205694 DTDSOEMEZRAZFO-UHFFFAOYSA-N 235.283 1.600 0 40 BDAB O=C(Cn1ccnc1)NCCc1ccc(F)cc1 29594143 BFPRBIGBMPKFMT-UHFFFAOYSA-N 247.273 1.381 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@@H](C2)N1C(=O)c1ccccc1 100770405 KVMLHAKBQWOXPY-SDDRHHMPSA-N 245.278 1.764 0 40 BDAB O=c1c2sccc2ncn1Cc1ccccn1 31789210 WFTXZHKHZVPUTI-UHFFFAOYSA-N 243.291 1.901 0 40 BDAB O=C(NCc1nnc(-c2ccccc2)o1)C1CC1 41134111 KIPQBZXEJPYIJM-UHFFFAOYSA-N 243.266 1.763 0 40 BDAB COc1c2c(cc3c1OCO3)CCN(C)C2 402960 XXANNZJIZQTCBP-UHFFFAOYSA-N 221.256 1.412 0 40 BDAB endogenous,in-man Cc1nc(O)n2ccnc2c1Br 1857793790 RFHJWMAYSYEQFY-UHFFFAOYSA-N 228.049 1.506 0 40 BDAB COc1ccccc1CNC(=O)c1cc(C)on1 2730177 XQWCCQHFCHTKLU-UHFFFAOYSA-N 246.266 1.922 0 40 BDAB Cc1cccc(O[C@@H]2CCN(C)C2=O)c1F 97054538 ZGHOVIJLBUUPON-SNVBAGLBSA-N 223.247 1.744 0 40 BDAB CN(CC(=O)NC(C)(C)C)C1CCCC1 53435385 HFTXMLLOYOHCPE-UHFFFAOYSA-N 212.337 1.776 0 40 BDAB O=S1(=O)CC=C(CNc2ccccc2)C1 3160853 IARCJOYHSWQWIT-UHFFFAOYSA-N 223.297 1.453 0 40 BDAB COC(=O)Nc1nsc(SC)n1 4290545 LYZSOLCAGKJRBQ-UHFFFAOYSA-N 205.264 1.438 0 40 BDAB COC(=O)N1c2ccccc2[C@@H](O)[C@H]1OC 6403089 XJWDYUQBQWICHF-NXEZZACHSA-N 223.228 1.279 0 40 BDAB Cc1ccccc1[C@@H](N)CN1CCOCC1 23071431 RPJPQRYASAVQHY-ZDUSSCGKSA-N 220.316 1.327 0 40 BDAB in-vitro Cc1ccnc(NC(=S)NC2CC2)c1 7143302 QMYHXCRIMWPLAS-UHFFFAOYSA-N 207.302 1.839 0 40 BDAB C[C@H]1CN([C@H](C)c2nccs2)CCN1 100423102 KFZHVOFFFZHVDL-DTWKUNHWSA-N 211.334 1.498 0 40 BDAB Cc1ccccc1Nc1cc(=O)[nH]c(N)n1 8616950 OYSQFCAOBOBGOC-UHFFFAOYSA-N 216.244 1.404 0 40 BDAB COc1cccc(Nc2ncc(C(=O)O)cn2)c1 8702923 JIUHBDHUZXVRDB-UHFFFAOYSA-N 245.238 1.927 0 40 BDAB Nc1cccc(CC(=O)Nc2cccnc2)c1 52922170 IMJAPGDFXPJLMB-UHFFFAOYSA-N 227.267 1.845 0 40 BDAB Cc1nnc(NC(=O)[C@H](C(C)C)N(C)C)s1 106903717 QKFIUVHPAGJIKM-QMMMGPOBSA-N 242.348 1.371 0 40 BDAB C[C@@H](c1nc(C(C)(C)C)no1)N1CCOCC1 43521182 HIAMOAFJVHZJPJ-VIFPVBQESA-N 239.319 1.760 0 40 BDAB CCOCCCNC(=O)c1cc(Cl)ccn1 34937821 FMVIBVAUMYXKPP-UHFFFAOYSA-N 242.706 1.891 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](C(Cl)(Cl)Cl)O1 1593203 GOVVZEAQWXZNCC-VVJJHMBFSA-N 247.461 1.373 0 40 BDAB O=C1O[C@@H]2c3ccccc3[C@H]3CC(=O)[C@H]2[C@@H]13 104079872 BYCOICCAZRCHAN-NUGNTBJXSA-N 214.220 1.587 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CCCCNC1 107981833 COSIGBHYGJGZHZ-SNVBAGLBSA-N 228.336 1.901 0 40 BDAB O=C(O)c1ccn(-c2ccc(F)cc2F)n1 26514976 LEWKRIWZTYUQFH-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB in-vitro Cn1cc(C(=O)Nc2ccccn2)cn1 27937587 PRQXPHVIKUGQCA-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CCCCNS(=O)(=O)NCCCC 1845744 FLJVRWOWKXUFRB-UHFFFAOYSA-N 208.327 1.011 0 40 BDAB Clc1ccc(C2=CCn3nnnc3N2)cc1 28462323 HVPWGKRSQNZIJV-UHFFFAOYSA-N 233.662 1.793 0 40 BDAB CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O 48190740 LCSLEHAEHBSCSA-UHFFFAOYSA-N 208.261 1.448 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@H](N)CO 26896485 KYFURKFJGCSLKC-VHSXEESVSA-N 244.335 1.096 0 40 BDAB COc1ccc(OC)c(CC(=O)N2CCCC2)c1 22250999 UTUYNSFNVKGAEO-UHFFFAOYSA-N 249.310 1.869 0 40 BDAB Cc1cc(NC(=O)c2ccccc2)nn1C 28573679 GIFREZVTSADCIZ-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB Cn1c(SCC(=O)O)nnc1-c1ccoc1 116937303 XCEAHPZNJOTNRG-UHFFFAOYSA-N 239.256 1.252 0 40 BDAB CCn1ccnc1S[C@@H]1CCCCNC1=O 11606788 VDIKLQIGDXKVGD-SECBINFHSA-N 239.344 1.664 0 40 BDAB Cc1ccc(CNCCCN2CCOCC2)o1 2518410 LIGNTDBLRSBSHP-UHFFFAOYSA-N 238.331 1.400 0 40 BDAB NCCNc1nc(C2CC2)cc(C(F)(F)F)n1 2538394 JTBKUGFLPCGFJB-UHFFFAOYSA-N 246.236 1.743 0 40 BDAB N[C@H](CC(=O)O)c1ccc(F)c(F)c1 2586174 BBQXXTOCYJPXDI-MRVPVSSYSA-N 201.172 1.439 0 40 BDAB Cc1n[nH]c(=O)nc1N[C@H]1CCCC[C@@H]1C 11990992 RLLGMGSYYCSQDW-CBAPKCEASA-N 222.292 1.464 0 40 BDAB Cc1cccc(N2CCN(CCN)CC2)c1 19273604 FYQCZSGFLSLOIO-UHFFFAOYSA-N 219.332 1.076 0 40 BDAB CCCCN1C(=O)c2ccccc2[C@H]1O 6051056 KIAPEHFVXOBNMV-LLVKDONJSA-N 205.257 1.933 0 40 BDAB CC(C)Cc1noc([C@@H]2CC[C@H](CN)O2)n1 87044397 XMDKKIHTNGEEAZ-BDAKNGLRSA-N 225.292 1.447 0 40 BDAB Cn1c(O[C@@H]2CCC[C@H]2N)nc2ccccc21 136446561 URGRNRUENYBWTB-BXKDBHETSA-N 231.299 1.832 0 40 BDAB CCc1nc(-n2cccc2)sc1C(=O)NC 67245688 RBZVKPFTABFVCC-UHFFFAOYSA-N 235.312 1.856 0 40 BDAB Cc1cc(=O)cc(/C=C/c2ccnn2C)o1 20607800 VGZVIEKLOBBMFA-ONEGZZNKSA-N 216.240 1.852 0 40 BDAB CNS(=O)(=O)c1ccc2c(c1)CCC2 16092095 YHPOIQORHTUIKD-UHFFFAOYSA-N 211.286 1.083 0 40 BDAB CCCC[C@H](CC)CNc1cn[nH]c(=O)n1 7996409 YEPIWJFTXOHFME-VIFPVBQESA-N 224.308 1.793 0 40 BDAB Nc1ccc2nc(C(F)(F)F)cn2c1 68985126 RCWPGOILORVYPL-UHFFFAOYSA-N 201.151 1.935 0 40 BDAB CNC(=O)Cc1noc([C@@H]2C[C@@H]2c2ccco2)n1 96469462 YXAHOPZPZBHMAZ-JGVFFNPUSA-N 247.254 1.222 0 40 BDAB O=C(O)CCc1nnc2cnc3ccccc3n12 8592564 ISSLSGLIFQSYJA-UHFFFAOYSA-N 242.238 1.295 0 40 BDAB CC(C)CC[C@@H]1C[C@@H](CSC(=N)N)OC1=O 8556676 LJKDBAOIOYJBPR-BDAKNGLRSA-N 244.360 1.981 0 40 BDAB CC(=O)Cn1cnc2cc(Cl)ccc2c1=O 17735065 DGQBIOYELMKCGO-UHFFFAOYSA-N 236.658 1.639 0 40 BDAB CCNc1nnc(S[C@@H](C)C(=O)OC)s1 18662783 HWONEQGFOILVER-YFKPBYRVSA-N 247.345 1.624 0 40 BDAB CSc1nc(Cl)cc2ncnn12 95627648 QPWVSBIHNPUZAP-UHFFFAOYSA-N 200.654 1.500 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccccc1C 67173355 DXKKIJWBEMULEW-RYUDHWBXSA-N 219.284 1.471 0 40 BDAB CC(C)(CCc1ccc(CN)cc1)OC(N)=O 22005596 JBGWKXDMMNLRDB-UHFFFAOYSA-N 236.315 1.952 0 40 BDAB S=C(Cc1cccs1)N1CCOCC1 409393742 ZUSLGNYANHEVEQ-UHFFFAOYSA-N 227.354 1.950 0 40 BDAB Nc1cnc(C(F)(F)C(F)(F)F)nc1 306146030 ZUGDLGCQDFDMBK-UHFFFAOYSA-N 213.109 1.713 0 40 BDAB c1nc(OC[C@@H]2CCCN2)c2ccsc2n1 51865966 AMPSBEGBDLLJKI-QMMMGPOBSA-N 235.312 1.822 0 40 BDAB N[C@@H]1CC[C@H]2CCN(Cc3ccccc3)[C@H]21 1536221778 CPPCZXIJDMMURA-BFHYXJOUSA-N 216.328 1.998 0 40 BDAB CC(C)CS(=O)(=O)c1ccc(C=O)cc1 72209812 BCIKZYQCHYYSRU-UHFFFAOYSA-N 226.297 1.929 0 40 BDAB CCOC(=O)[C@H](CN)[C@](C)(CC)N(CC)CC 72210430 IXTGTFBYFGOFFI-AAEUAGOBSA-N 244.379 1.635 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1ccc(F)cc1 75418439 OZNZRGYPCXWEAQ-KCJUWKMLSA-N 245.319 1.649 0 40 BDAB COCCN1CCCC[C@H]1c1nccc(C)n1 72381556 YTDUZERDUJBROD-LBPRGKRZSA-N 235.331 1.958 0 40 BDAB Nc1cnn(Cc2ccc(F)c(F)c2)c1 71978747 YGVIIKNFIFDTKW-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB Cn1c(CC(=O)O)nc2cc(Cl)ccc21 40928808 BSGLUMPOCGFASW-UHFFFAOYSA-N 224.647 1.854 0 40 BDAB COCCNC(=O)c1ccc2c(c1)nc(C)n2C 74957297 XFZWUWCYFVGZLP-UHFFFAOYSA-N 247.298 1.258 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H]2CC(=O)[C@@H]1C2 225505655 PTEMABXDMQEOQK-HLTSFMKQSA-N 225.288 1.879 0 40 BDAB CCC[C@@]1(C)CCCN(S(C)(=O)=O)C1 84740551 UXFKFRIPNJJFEJ-JTQLQIEISA-N 219.350 1.848 0 40 BDAB COc1cc(F)c(CCCO)c(F)c1 199557076 HEADQJFWOWBZJZ-UHFFFAOYSA-N 202.200 1.898 0 40 BDAB COc1cc(OC)cc([C@H](O)CCN)c1 41225474 JSTIMMJXDYQGQZ-LLVKDONJSA-N 211.261 1.086 0 40 BDAB Cc1cccc(C2(CN)CCOCC2)n1 82932861 WTAAVKKTIPLVBD-UHFFFAOYSA-N 206.289 1.397 0 40 BDAB COC[C@H](C)C(=O)Nc1cc(C)ns1 96480698 WQYFXCFFMKTCLS-LURJTMIESA-N 214.290 1.673 0 40 BDAB Cc1nn(C)cc1CN(C)CC1CCNCC1 96523716 XSZFMKDGOVOAIX-UHFFFAOYSA-N 236.363 1.160 0 40 BDAB COC(=O)[C@H](NCc1cnn(C)c1)C(C)(C)C 95965843 USFWUQFOMBMKIE-JTQLQIEISA-N 239.319 1.097 0 40 BDAB CNC(=O)c1cnc(Br)c(Cl)c1 96511379 FARQAPJCJKXJON-UHFFFAOYSA-N 249.495 1.857 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)[C@@H]1C2 95699025 PABFVGKPNHVSCG-VGMNWLOBSA-N 213.277 1.377 0 40 BDAB Clc1ccc(OC2CCNCC2)cn1 96034643 IPUYKEFHJBBTAW-UHFFFAOYSA-N 212.680 1.866 0 40 BDAB NCCO[C@H]1CCN(c2ccccc2)C1 96528308 RFDLZRNSMHNDRB-LBPRGKRZSA-N 206.289 1.241 0 40 BDAB CC[C@H](C(=O)c1ccc(N)cc1)S(C)(=O)=O 96518034 CVLPGJNRQYXFJD-SNVBAGLBSA-N 241.312 1.275 0 40 BDAB Clc1cnccc1N1CCCOCC1 95408562 QFRPJPWLWHQKBF-UHFFFAOYSA-N 212.680 1.962 0 40 BDAB CC(C)[C@H](Nc1nc(Cl)ncc1F)C(=O)O 98063776 HOFZYMPVZPUYDP-LURJTMIESA-N 247.657 1.790 0 40 BDAB CO[C@@H]1COC2(CCN(c3ncccn3)CC2)C1 96073299 NEJKVWJUEHPXFN-NSHDSACASA-N 249.314 1.251 0 40 BDAB COC(=O)CC(=O)c1cn(C)nc1C(F)F 98086102 MRFLCHKVXLXROA-UHFFFAOYSA-N 232.186 1.104 0 40 BDAB CC[C@H](C(=O)c1cccc(N)c1)S(C)(=O)=O 96518040 NUUAVPNFGWOZOW-SNVBAGLBSA-N 241.312 1.275 0 40 BDAB Cc1c(C(=O)O)ccn1-c1cccnc1 257197483 AVGWSXXNUPRFOL-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](N)C2 256052933 PFWPGTVCPOJKKL-XKNYDFJKSA-N 226.320 1.637 0 40 BDAB c1ccc([C@@H]2CN(c3cnccn3)CCO2)nc1 257245306 IOWZXLHQMOOEEL-LBPRGKRZSA-N 242.282 1.450 0 40 BDAB Cc1cc(C(F)(F)F)nn1-c1nc[nH]n1 634607853 KBJJTEQTVUINIP-UHFFFAOYSA-N 217.154 1.318 0 40 BDAB CCCCNC(=O)N1CCN2CCC[C@@H]2C1 27932130 RYIQOSVQISSMEY-LLVKDONJSA-N 225.336 1.276 0 40 BDAB CO[C@H]1C[C@@H](N(C)C(=O)Nc2ccns2)C1 864264248 IFKVZBOUFVZIHV-OCAPTIKFSA-N 241.316 1.784 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@H]12 953075056 FVIOYKSVDDXEPL-GZMMTYOYSA-N 212.293 1.345 0 40 BDAB O=C(N[C@H]1CCc2c(F)cccc21)c1cnn[nH]1 49319211 LKPBBCOCYIUOQF-JTQLQIEISA-N 246.245 1.361 0 40 BDAB CCc1ccc(-n2nc(C(=O)O)cc2O)cc1 77362487 RMZQNMZMURWAQG-UHFFFAOYSA-N 232.239 1.839 0 40 BDAB N[C@H](CO)Cc1ccc2ccccc2c1 59910379 LZJYDHODVGJYLK-ZDUSSCGKSA-N 201.269 1.702 0 40 BDAB Cc1ccc(F)cc1CN1C(=O)CN(C)C1=O 188138529 AOFGUCQVEXXQTD-UHFFFAOYSA-N 236.246 1.528 0 40 BDAB Cc1ccc(C)c(C(=O)CCC(N)=O)c1 41213497 PRJLNSVGLYILIK-UHFFFAOYSA-N 205.257 1.752 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)[C@H]1CCC[C@@H](C)C1 95970386 OTCUXKPIRZVVSN-UTLUCORTSA-N 227.304 1.792 0 40 BDAB O=C(NCCn1ccn2nccc12)C1CCC1 206740773 KWBZCXPBKJEQEJ-UHFFFAOYSA-N 232.287 1.052 0 40 BDAB C/C=C/[C@H]1Nn2c(nnc2-c2cccnc2)S1 3843138 LCGHOWNISHQZCQ-LXOKAJLYSA-N 245.311 1.892 0 40 BDAB COCCOc1ccc([C@H](C)N)cc1OC 19281223 HHUKOJYUKSTZBZ-VIFPVBQESA-N 225.288 1.740 0 40 BDAB CCCNC(=O)/C=C\[S@](=O)CCC 5639558 BTLXFVFEAVOTOA-UJZCVKTISA-N 203.307 1.185 0 40 BDAB CCOC(=O)[C@@H]1CCN1C1CCCCC1 5717357 BFVUHFOCHKBINX-NSHDSACASA-N 211.305 1.957 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(F)cc1F 5184095 YKLGTQSWJBESTR-UHFFFAOYSA-N 228.198 1.039 0 40 BDAB COC(=O)CC(=O)COc1ccc(OC)cc1 201768960 YKQHHYFRNXGXHC-UHFFFAOYSA-N 238.239 1.206 0 40 BDAB CC(=O)N1CCN(C[C@@H](C)c2ccccc2)CC1 23281604 WSEPXPOQRZDWKN-CYBMUJFWSA-N 246.354 1.954 0 40 BDAB Cc1onc(Br)c1C(=O)O 34481251 MWOSKCLDLLPNFA-UHFFFAOYSA-N 205.995 1.444 0 40 BDAB in-vitro CC(=O)Cc1ncccc1Br 63023049 NXKNMOAFTVWJJN-UHFFFAOYSA-N 214.062 1.976 0 40 BDAB CN1CCCN(C(=O)CCc2ccco2)CC1 32820123 MGJQHCPADIXVOO-UHFFFAOYSA-N 236.315 1.376 0 40 BDAB COC(=O)CNC(=O)c1cc2ccccc2n1C 36369871 MRIRGKVUYCQFCT-UHFFFAOYSA-N 246.266 1.081 0 40 BDAB biogenic CC(=O)NC1CCN(C(=O)CCC(C)C)CC1 50416687 UNNCXDJBHYDCSS-UHFFFAOYSA-N 240.347 1.550 0 40 BDAB Cn1ccnc1S[C@H]1CCCCNC1=O 21323558 YWPMBQILPGKDIK-QMMMGPOBSA-N 225.317 1.181 0 40 BDAB Cc1nc(CN2CCCS2(=O)=O)sc1C 88511544 SUQXJLBQGDLIAU-UHFFFAOYSA-N 246.357 1.295 0 40 BDAB NC(=O)c1ccc(-c2ncnc3nc[nH]c23)cc1 27914122 KMGMYIOYOFWVQQ-UHFFFAOYSA-N 239.238 1.119 0 40 BDAB O=C(NC1CC1)C1CCN(C2CCCC2)CC1 2086881982 QERUAMXHUGLQNJ-UHFFFAOYSA-N 236.359 1.920 0 40 BDAB CN1CC[C@@H](Oc2nccc(C(F)(F)F)n2)C1 585651853 QWOGOHQHNXJNBA-SSDOTTSWSA-N 247.220 1.578 0 40 BDAB CCO[C@H](C)C(=O)NCCc1cccs1 40523463 HRWZYOOQQLHBAH-SECBINFHSA-N 227.329 1.832 0 40 BDAB C[C@H](C(=O)O)N1CCN(CCC(C)(C)C)CC1 51660190 AJYWPCICUHYKGL-LLVKDONJSA-N 242.363 1.513 0 40 BDAB COc1ccnc(NCc2nc(C3CC3)no2)n1 52473405 BXGGTMAPVCGRQV-UHFFFAOYSA-N 247.258 1.358 0 40 BDAB O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCOCC1 102583137 YVTIESYRYCGMKX-GARJFASQSA-N 209.289 1.281 0 40 BDAB Cc1ccc(NC(=O)Cn2cncn2)c(C)c1 32975893 NNMQZKHWQKXURD-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB Cc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1C 534027 VCIBIBCVUINVMU-VIFPVBQESA-N 236.271 1.898 0 40 BDAB biogenic COC(=O)c1cccc(-n2ccnc2S)c1 260181555 QRRPLJKUPDMUMD-UHFFFAOYSA-N 234.280 1.948 0 40 BDAB CSc1nc2ncnc(SC)c2[nH]1 8581283 PXGPNSDFBZPMFX-UHFFFAOYSA-N 212.303 1.797 0 40 BDAB NCCc1noc(-c2ccc(Cl)cc2)n1 8729380 QZGMQGCPEJEGNX-UHFFFAOYSA-N 223.663 1.891 0 40 BDAB O=c1ccc(Cl)nn1Cc1ccccc1 61722138 YPALKBBWTAXDAO-UHFFFAOYSA-N 220.659 1.945 0 40 BDAB Cc1ccc(NC(=O)[C@@H](C)N2CCOCC2)cc1 23623130 WBECALGOJXFYND-GFCCVEGCSA-N 248.326 1.654 0 40 BDAB O=C(O)c1cnn(-c2ccccc2Cl)n1 20246484 LRIWZSJRIYYJEI-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB CCCS(=O)(=O)c1nc2ccccc2[nH]1 26423525 LKKXQVWWTQINKH-UHFFFAOYSA-N 224.285 1.747 0 40 BDAB N=C(N)NCCc1cccc2ccccc12 58185091 VWEJANTYAQGKDJ-UHFFFAOYSA-N 213.284 1.865 0 40 BDAB CNCC(=O)Nc1c(C)cc(C)cc1C 2661411 ZZXKYJMPUPWGND-UHFFFAOYSA-N 206.289 1.770 0 40 BDAB in-vitro Nc1cc2c(cc1C(=O)O)OCCCO2 3888837 QOVNJNQSODQCPG-UHFFFAOYSA-N 209.201 1.128 0 40 BDAB in-vitro C[C@@H](NC(=O)OC(C)(C)C)c1nnco1 39093718 LUQVTKJYPIONEO-ZCFIWIBFSA-N 213.237 1.655 0 40 BDAB in-vitro Cc1cccnc1NC(=O)c1cnsn1 6055081 VQUHNAUKJKLKPS-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB O=C(O)CCCn1sc2ccccc2c1=O 6583570 XEAFJQMIKUQLNM-UHFFFAOYSA-N 237.280 1.928 0 40 BDAB Sc1nnc(-c2ccc3c(c2)OCO3)o1 6604263 JPZJNDJPRJSGGH-UHFFFAOYSA-N 222.225 1.754 0 40 BDAB COc1c(C[C@H](C)N)cc2c(c1OC)OCO2 15084405 UQXNREZPUUGSKM-ZETCQYMHSA-N 239.271 1.322 0 40 BDAB CCc1nnc(NC(=O)[C@H]2C[C@@H]2C)s1 7348206 NYNVPKDXMNAFMI-WDSKDSINSA-N 211.290 1.695 0 40 BDAB COc1cccc([C@@H](N)c2nccn2C)c1 7738531 RDRPMEIUVQBCHF-LLVKDONJSA-N 217.272 1.477 0 40 BDAB CCOC[C@@H](C)Nc1ccc(C(N)=O)cc1 97084210 UQCYJKGEYPQZCW-SECBINFHSA-N 222.288 1.622 0 40 BDAB CCCCS[C@@H](C)C(=O)N1CCC(O)CC1 72000493 UNTPMMKXRCJGDH-JTQLQIEISA-N 245.388 1.892 0 40 BDAB CCCN1CCCN(c2cnccn2)CC1 84755322 FYEOEBIOKGNPEP-UHFFFAOYSA-N 220.320 1.399 0 40 BDAB CCCOC(=O)[C@](C)(NC(C)=O)C1CC1 84756643 YDTITVMTYPFUTC-LLVKDONJSA-N 213.277 1.244 0 40 BDAB CC(C)c1nc(Cn2cnccc2=O)cs1 95414732 DWDQYCMLRICTSI-UHFFFAOYSA-N 235.312 1.872 0 40 BDAB CCOC(=O)[C@H]1CCCCN1C1CCNCC1 67796539 FXHNJYQAMCFLMU-GFCCVEGCSA-N 240.347 1.156 0 40 BDAB Cc1cc(CO)cnc1N1CCCCC1 72221131 OJLYCMBVNIFFSL-UHFFFAOYSA-N 206.289 1.873 0 40 BDAB CN(Cc1ccccc1)[C@@H]1CCN(CC(=O)O)C1 79415969 UZRNQUBGOIMORJ-CYBMUJFWSA-N 248.326 1.277 0 40 BDAB O=C(O)[C@H]1CC[C@](O)(c2ccc(F)cc2)C1 217901301 QRXFCLCKMLNFIP-QPUJVOFHSA-N 224.231 1.898 0 40 BDAB Clc1ccc(C[C@H]2COCCN2)cc1 71518373 OYBVODNMGYFPHN-NSHDSACASA-N 211.692 1.871 0 40 BDAB CCCNc1ccc(C(=O)N(C)C)cc1N 133123979 KQSVXUSOYVTDRL-UHFFFAOYSA-N 221.304 1.793 0 40 BDAB C[C@H](CCNN)C(=O)OCc1ccccc1 71624283 DBGIPNROZUIMGO-SNVBAGLBSA-N 222.288 1.219 0 40 BDAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C 36131817 MUBXIJJXEBKKIM-CYBMUJFWSA-N 248.326 1.530 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@@H]2CO)c1 217673654 PXVHDGQRKTXDLF-YPMHNXCESA-N 221.300 1.333 0 40 BDAB Cc1cc(=O)[nH]c(-c2ccc(C(=O)O)cc2)n1 33976371 BALBGFFTIGUIRY-UHFFFAOYSA-N 230.223 1.444 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1CO 71289212 JHCUAQXGKDRBOU-RKDXNWHRSA-N 215.293 1.672 0 40 BDAB C[C@H](O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208844 WIQBFZSZAPIRSH-CIUDSAMLSA-N 233.283 1.715 0 40 BDAB CCOCCN1C[C@@H](O)C[C@@H]1CC(C)C 217886359 CKPGDQNLDMXXFP-RYUDHWBXSA-N 215.337 1.504 0 40 BDAB CN(C)c1ncccc1[C@H]1CCCN1C=O 72212644 CZZQBGKJMKRJSP-LLVKDONJSA-N 219.288 1.441 0 40 BDAB COc1cc(Cl)ccc1OCC(=O)O 49582125 PVUWZUAZEYECBS-UHFFFAOYSA-N 216.620 1.812 0 40 BDAB CCCCN(CC(N)=O)C(=O)c1ccc(C)o1 49744368 QBWMXCNAWDPMRH-UHFFFAOYSA-N 238.287 1.316 0 40 BDAB Cn1c(=O)[nH]c(=O)c2ccc(C(F)(F)F)cc21 225810406 HGILOVUPXITCRM-UHFFFAOYSA-N 244.172 1.246 0 40 BDAB C[C@@H](Oc1nn(C)c2ccc(N)cc12)C(=O)O 225771409 JTSJGUNTJBESOP-ZCFIWIBFSA-N 235.243 1.007 0 40 BDAB CNC(=O)CCc1nc(-c2cccs2)no1 138342890 CRXHYBAGNLZRPG-UHFFFAOYSA-N 237.284 1.477 0 40 BDAB NC(=O)c1nc2cc(Br)ccc2o1 88190247 GYCRGEYPEQMNHR-UHFFFAOYSA-N 241.044 1.689 0 40 BDAB COc1cccc(C[C@H](OC)C(=O)O)c1 220440047 OIQWLWBIYMFRGT-JTQLQIEISA-N 210.229 1.337 0 40 BDAB CS(=O)(=O)N[C@@H]1CCc2ccccc21 40448255 JYFDMPBRLUCSLC-SNVBAGLBSA-N 211.286 1.223 0 40 BDAB CNc1nc(N2CCC(C)CC2)ncc1F 84498309 VOHONRARJPIBSW-UHFFFAOYSA-N 224.283 1.894 0 40 BDAB Cc1cccc2c1NC(=O)[C@]2(O)C(F)(F)F 43464509 XRPZZQLUZGRKNL-VIFPVBQESA-N 231.173 1.697 0 40 BDAB Cc1ccc(CN[C@H]2C=CS(=O)(=O)C2)cc1 82343766 KNFUDSASHKSZAO-LBPRGKRZSA-N 237.324 1.395 0 40 BDAB Cc1nnc([C@H]2CCN(Cc3ccco3)C2)o1 49169199 WZOIPBXAKGOYRT-JTQLQIEISA-N 233.271 1.961 0 40 BDAB biogenic,in-vitro CC1(C)NC(=O)c2ccccc2NC1=O 86918544 HGAURRHPHUWPQI-UHFFFAOYSA-N 204.229 1.147 0 40 BDAB Fc1cnc(I)c(F)c1 88190214 VHAGRKHLTBHFLT-UHFFFAOYSA-N 240.978 1.964 0 40 BDAB Cc1cc(NC(=O)NC[C@H](O)C(C)C)ccn1 96489208 IFJUASKVYYTLKP-NSHDSACASA-N 237.303 1.528 0 40 BDAB Cc1nnc(CSC2CCOCC2)n1C 95975009 JOXYTNYFERXHBB-UHFFFAOYSA-N 227.333 1.536 0 40 BDAB COc1ccccc1[C@H]1C[C@H]2CC[C@@H](N2)[C@@H]1O 230033256 ZIUHFKNTAABPLR-XIDUGBJDSA-N 233.311 1.664 0 40 BDAB Cc1ccc(C(=O)N2[C@H](C)COC[C@H]2C)cn1 98012935 NLLPCWSEYLRLGW-GHMZBOCLSA-N 234.299 1.639 0 40 BDAB CSc1cnn(C)c1OC(C)(C)C(=O)O 96509326 QPUFTPDPIJATHQ-UHFFFAOYSA-N 230.289 1.384 0 40 BDAB CCn1nc(N)cc1C(=O)N1CCCCC1 258119868 MMUDPTPFYBQHIP-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CC(C)[C@@H](Cn1cncn1)NC(=O)c1ccco1 575616845 NIVJTIREXFIYMH-SNVBAGLBSA-N 248.286 1.326 0 40 BDAB O=C1NCC[C@H]1Oc1ncccc1Cl 585655196 WNICNZJGWIMNMK-SSDOTTSWSA-N 212.636 1.002 0 40 BDAB NCCc1ccc(OCCC(=O)O)cc1 68959143 JDNFPPVWMDDXDQ-UHFFFAOYSA-N 209.245 1.041 0 40 BDAB Cn1ccc2c(Cl)nc(C(=O)O)nc21 95917894 DXYYEQRKMCZSEM-UHFFFAOYSA-N 211.608 1.320 0 40 BDAB CN(CC1CCC1)c1ncnc2[nH]ncc12 301277672 SLYSPLKWPUGXFV-UHFFFAOYSA-N 217.276 1.589 0 40 BDAB c1cnc(N2CC(Oc3ccncc3)C2)nc1 1888906306 WQACBGAOAAVGQM-UHFFFAOYSA-N 228.255 1.139 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@H]2[C@H]1C2(F)F 106484255 OAFFMNISYRLCSH-BQBZGAKWSA-N 234.246 1.213 0 40 BDAB COc1cc(NC(C)=O)ccc1N1CCCC1=O 5440344 GKTJGXFHAARVBI-UHFFFAOYSA-N 248.282 1.780 0 40 BDAB C[C@@H]1N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]12 261508275 QYYZYCFTSSDRPU-DJLDLDEBSA-N 212.293 1.214 0 40 BDAB Cc1ccn([C@@H](C)[C@@H]2CCCN2CC(=O)O)n1 12398662 HRUMMVJANJKEAO-QWRGUYRKSA-N 237.303 1.302 0 40 BDAB CCOC(=O)[C@H](SC(F)(F)F)C(C)=O 15442456 QZOUVWZPWRWSPI-RXMQYKEDSA-N 230.207 1.760 0 40 BDAB O=C(Nc1cnsn1)NC1CCCCC1 16383510 DTHUXGJPVKBZRM-UHFFFAOYSA-N 226.305 1.992 0 40 BDAB Cc1ccc(C(=O)NCCN2CCOCC2)cc1 19927576 AOHGCHQCJQQGKM-UHFFFAOYSA-N 248.326 1.057 0 40 BDAB CN(Cc1ccco1)C(=O)[C@@H](N)c1ccccc1 35702115 IALVCPXFJLSGPI-ZDUSSCGKSA-N 244.294 1.938 0 40 BDAB O=C(COCC(F)(F)F)Nc1nncs1 36395966 XGXOXFXSAXSBCG-UHFFFAOYSA-N 241.194 1.056 0 40 BDAB COc1ccc(CSC(=N)N)cc1OC 4794959 BTSRQHAVQNZPKN-UHFFFAOYSA-N 226.301 1.830 0 40 BDAB CCN1CC[C@@]12CCN(C(=O)c1cc[nH]c1)C2 1565545158 AWMSFUBPMNGJRH-CYBMUJFWSA-N 233.315 1.325 0 40 BDAB COC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1c1ccccc1 1701137 FEAWPMCUFZGKME-QWRGUYRKSA-N 248.278 1.895 0 40 BDAB O=C(CN1CCCCC1)NC(=O)c1ccccc1 1713443 SYAGCLVTLMLOGO-UHFFFAOYSA-N 246.310 1.429 0 40 BDAB Cc1nc2c(c(OCC(F)F)n1)CCC2 585651308 CJJOXAJASCIONN-UHFFFAOYSA-N 214.215 1.918 0 40 BDAB Cc1cccc(OC[C@H]2CCCN2C)n1 585654987 PTASINNGVRIFTI-LLVKDONJSA-N 206.289 1.863 0 40 BDAB O=C(c1cnc2ccccc2n1)N1CCCC1 12978791 FDCPAQAXVQGRNP-UHFFFAOYSA-N 227.267 1.866 0 40 BDAB O=C(O)c1cn(CCCc2ccccc2)nn1 50213409 MIEIJOAZGGNKCC-UHFFFAOYSA-N 231.255 1.609 0 40 BDAB Cc1ccc(C)c(NCCOCCO)c1 40228896 XLXUHYBFMSKMPS-UHFFFAOYSA-N 209.289 1.724 0 40 BDAB CCCN(C)CC(=O)NCC(F)(F)F 40540196 BKYXWGRSHCGHKA-UHFFFAOYSA-N 212.215 1.007 0 40 BDAB CC(C)CC(=O)NCc1nnc2n1CCCC2 41139785 FKZSFVJCTQOPSC-UHFFFAOYSA-N 236.319 1.277 0 40 BDAB CC(=O)Nc1ccc(OCC(F)(F)F)nc1 32931159 KWRBHGJCLFPLQX-UHFFFAOYSA-N 234.177 1.981 0 40 BDAB Cc1cc(NC(=O)c2c(Cl)cnn2C)no1 483836 GAFNWTSFMVGWLJ-UHFFFAOYSA-N 240.650 1.622 0 40 BDAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=S)N(C)N2 88550 RXZWKHJERYXKOD-KWQFWETISA-N 227.377 1.853 0 40 BDAB CN1O[C@H](CO)CC12C1CC3CC(C1)CC2C3 103805 CVDJSKPBNLQFFH-QBBLGZLKSA-N 237.343 1.809 0 40 BDAB COc1cccc(Nc2nc(C)cc(=O)[nH]2)c1 113449 NSQFNQSUGAOPLI-UHFFFAOYSA-N 231.255 1.831 0 40 BDAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)NC1CC1 2748806 NESTZIIAJPVBHN-IUCAKERBSA-N 211.261 1.156 0 40 BDAB O=C(CCCc1cccs1)N1CCOCC1 46869848 FGSQNWHNZBHPML-UHFFFAOYSA-N 239.340 1.930 0 40 BDAB Cc1nn(C)cc1C(=O)OCc1cncs1 97050223 PFNNFFBHHBDRDL-UHFFFAOYSA-N 237.284 1.542 0 40 BDAB CCN(CC)CCOC(=O)N(CC)CC 1677423 VQQWOHZUSZDEKQ-UHFFFAOYSA-N 216.325 1.807 0 40 BDAB CC[C@H]1CCCCN1Cc1nc(C)cc(=O)[nH]1 79065556 FQVWMFCOERMUCB-NSHDSACASA-N 235.331 1.843 0 40 BDAB COc1cccc(C(=O)Nc2nc[nH]n2)c1 37945 MVUCENQPNXPKJE-UHFFFAOYSA-N 218.216 1.066 0 40 BDAB COc1cc2c(cc1OC)C(CCN)=NCC2 3954444 FTTGFTOQWXLSSZ-UHFFFAOYSA-N 234.299 1.398 0 40 BDAB in-vitro CCCCSc1nc(C(=O)O)cc(=O)[nH]1 4430753 NUBJVMLEUWMEQU-UHFFFAOYSA-N 228.273 1.360 0 40 BDAB COc1ccc(-n2cn[n+](C(C)(C)C)n2)cc1 4616509 ZPSKLWLEHXFWJG-UHFFFAOYSA-N 233.295 1.318 0 40 BDAB CC(=O)O[C@H]1CC[C@H]2[C@@H](OC(C)=O)CC[C@H]12 4825864 HYVIARUUVHVLHF-USZNOCQGSA-N 226.272 1.670 0 40 BDAB COc1cc2ccc(C(=O)O)nc2cc1OC 34336132 IWGBLROXONFBIE-UHFFFAOYSA-N 233.223 1.950 0 40 BDAB CCOc1ccc(-c2nonc2N)cc1 8916863 MXLCDZUMFLICSU-UHFFFAOYSA-N 205.217 1.718 0 40 BDAB CCC(=O)NC(=S)Nc1cccnc1Cl 8072106 NMJQDQXSSNYVSN-UHFFFAOYSA-N 243.719 1.958 0 40 BDAB NC(=O)CN1CCCc2cc(F)c(F)cc21 26342353 ILMXWMXPWSQFBX-UHFFFAOYSA-N 226.226 1.203 0 40 BDAB NC1CCN(Cc2ccc(F)cc2F)CC1 26515162 OURHYPJOGGGKIL-UHFFFAOYSA-N 226.270 1.888 0 40 BDAB COc1ccccc1OCc1nnc(S)o1 9286958 UDCBNHLUARRRLM-UHFFFAOYSA-N 238.268 1.946 0 40 BDAB CSCC(=O)NCc1cccc(C)c1 44544236 HZHAZFBCFBGUMA-UHFFFAOYSA-N 209.314 1.974 0 40 BDAB Cc1cc(NC(=O)[C@H]2CCOC2)ccc1C(=O)O 44750075 QJACNHVABKQRDC-VIFPVBQESA-N 249.266 1.668 0 40 BDAB CN1[C@H]2C=CC=C[C@H]1[C@H]1C=CC=C[C@@H]2N1C 104277483 XHGVBAXLVDSJCY-XDQVBPFNSA-N 214.312 1.590 0 40 BDAB COc1ccc([C@@H]2CCCNC2=O)cc1OC 57525463 CYHUXMKZOHKYRG-JTQLQIEISA-N 235.283 1.697 0 40 BDAB CCOC(=O)N(C)CC(=O)NC1CCCC1 44948867 ALKVEPPRRDWMDU-UHFFFAOYSA-N 228.292 1.134 0 40 BDAB CCOC(=O)c1oc2cccnc2c1O 100044084 OWBJDCJMUBQENL-UHFFFAOYSA-N 207.185 1.710 0 40 BDAB CCCN(C)S(=O)(=O)NC1(C)CCC1 97166239 SPBFNHWXFJYPFR-UHFFFAOYSA-N 220.338 1.105 0 40 BDAB Cc1nn(C)c(C)c1[C@H](C)C(=O)N1CCC1 58783987 NTCZQGMOCUXDBZ-QMMMGPOBSA-N 221.304 1.373 0 40 BDAB CCCN(CC(N)=O)[C@@H]1C[C@@H](OCC)C1(C)C 110614412 JLFQTWKWPAQSQK-GHMZBOCLSA-N 242.363 1.387 0 40 BDAB C[C@H]1c2cccn2CCN1C(=O)C1=COCCO1 29379379 SCTDEHTULPQVON-JTQLQIEISA-N 248.282 1.280 0 40 BDAB CC(=O)Nc1ccc(COC(C)=O)cc1 60314306 JOIHMZSMDRTTFD-UHFFFAOYSA-N 207.229 1.708 0 40 BDAB in-vitro CCC1CCN(c2cnc(C(=O)O)cn2)CC1 71182135 GQASUCMMJGHUNF-UHFFFAOYSA-N 235.287 1.801 0 40 BDAB COc1nc(C(F)(F)F)ccc1C(=O)O 83018540 MEZVYCJJQKEVJZ-UHFFFAOYSA-N 221.134 1.807 0 40 BDAB Cc1cccc(NC(=O)c2cc(N)n(C)n2)c1 408717403 ZQNIRNYXDADXCA-UHFFFAOYSA-N 230.271 1.563 0 40 BDAB O=C(Nc1ccc(Cn2cncn2)cc1)C1CC1 9184282 PMIQOHGFFASSQW-UHFFFAOYSA-N 242.282 1.675 0 40 BDAB Cc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1C 4158565 BWWRIQGRVIUNHQ-LBPRGKRZSA-N 239.340 1.902 0 40 BDAB CCn1c([C@H](C)O)nc2cc(N)ccc21 6678467 KIVGFNXIRFDFOD-ZETCQYMHSA-N 205.261 1.692 0 40 BDAB CCCN(C)S(=O)(=O)Nc1cccc(O)c1 95447087 HOBUWUWPJJLMLH-UHFFFAOYSA-N 244.316 1.391 0 40 BDAB CCNC(=O)COc1ccc(-n2cccn2)cc1 96414764 KAZMYKMQNWHIDV-UHFFFAOYSA-N 245.282 1.387 0 40 BDAB CCCCNC(=O)N[C@H]1CCCC[C@@H]1CO 81468609 ZXOVYDUWRZQURM-MNOVXSKESA-N 228.336 1.637 0 40 BDAB CNC(=O)NC[C@H](c1ccco1)N1CCCC1 71862955 WOCNABBLCIHVPE-SNVBAGLBSA-N 237.303 1.346 0 40 BDAB OCCCCN(Cc1ccccn1)C1CC1 71921840 PDENXAIVFLTIPK-UHFFFAOYSA-N 220.316 1.819 0 40 BDAB CN(C(=O)OC(C)(C)C)C1(C(=O)O)CCC1 69550907 QVXRQDKLDKWIMG-UHFFFAOYSA-N 229.276 1.861 0 40 BDAB in-vitro Cn1c(Cn2ccccc2=O)nc2ccccc21 69744998 QBKXXZRATOATSS-UHFFFAOYSA-N 239.278 1.783 0 40 BDAB Cc1cnc(NC(=O)NCC[C@H](C)O)s1 89702439 VZFWHUASQGVXAG-LURJTMIESA-N 229.305 1.344 0 40 BDAB COc1ccc(OC)c([C@@H]2C[C@@]2(CN)CO)c1 62713388 YECZMYYTOKQJNL-WCQYABFASA-N 237.299 1.129 0 40 BDAB CCn1ncc(CNC(=O)c2ccco2)c1C 28575087 AOEOVUDSCBSKML-UHFFFAOYSA-N 233.271 1.734 0 40 BDAB CSc1ncc(CNCC(C)C)cn1 62717219 KBYPARJCHFVQPW-UHFFFAOYSA-N 211.334 1.944 0 40 BDAB CCOc1nc2ccccc2nc1C(=O)O 39100490 NEBLBCLYWNCQIH-UHFFFAOYSA-N 218.212 1.727 0 40 BDAB Cn1ccc([C@@]23CC[C@@H](C2)[C@H]3C(=O)O)n1 1535513496 PWMGLZNGVTWCMF-OVYXKVPISA-N 206.245 1.172 0 40 BDAB COCc1ccnc(Br)c1 72194568 GIEVHFHVQIBIRQ-UHFFFAOYSA-N 202.051 1.991 0 40 BDAB O=C1OCC[C@H]1Nc1ccc2c(c1)CCCO2 79030439 YLJLQFYCPCOALT-LLVKDONJSA-N 233.267 1.739 0 40 BDAB NCCc1nc(C(F)(F)F)n2c1CCCC2 212393375 QGWZPUVAELCLDW-UHFFFAOYSA-N 233.237 1.739 0 40 BDAB COC(=O)[C@H](C)CNCCc1ccc(F)cc1 35133325 JPYNXUPDLHHRRX-SNVBAGLBSA-N 239.290 1.767 0 40 BDAB CCS[C@H]1CC[C@@H](N(C)CCC(=O)NC)C1 76068631 PEXDFCMYLLTSLE-MNOVXSKESA-N 244.404 1.729 0 40 BDAB CCn1cc(N)c(OCC(F)(F)F)n1 72339732 CLFMOYZMNLVRPL-UHFFFAOYSA-N 209.171 1.426 0 40 BDAB COC(=O)c1ccc(-n2cnnc2)cc1 70461742 NNFAPJWNLFURCI-UHFFFAOYSA-N 203.201 1.054 0 40 BDAB OC[C@@H]1CCCCN1c1nccc(Cl)n1 72411049 HHFAAIJBFDNXPJ-QMMMGPOBSA-N 227.695 1.481 0 40 BDAB CCOC(=O)C(=O)c1cc(F)c(F)cc1OC 43504414 PPWZWIZDVVHBNQ-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB C[C@H]1COCCN1C(=O)CCc1ccco1 40669221 MVHOCLBETUFLMJ-JTQLQIEISA-N 223.272 1.460 0 40 BDAB Cc1ccc(C(=O)CC2OCCO2)cc1 85652181 NHXJVRNXCALTEI-UHFFFAOYSA-N 206.241 1.941 0 40 BDAB Nc1cc(-c2ccc(N3CCOCC3)cc2)no1 89211598 GFYPPLKUFTVHAS-UHFFFAOYSA-N 245.282 1.760 0 40 BDAB CCOC(=O)[C@@]12CC[C@@](C)([C@H](O)[C@@H]1O)C2(C)C 85398700 JXVPXLUKVOOAKQ-FIDNZITISA-N 242.315 1.098 0 40 BDAB NCC1CCN(c2ncnc3ccccc23)CC1 44514871 XAYBKZRJOWZFSZ-UHFFFAOYSA-N 242.326 1.805 0 40 BDAB C[C@@H](N)c1n[nH]c(COc2ccc(F)cc2)n1 95534657 MDNXJBKRXUJEIO-SSDOTTSWSA-N 236.250 1.543 0 40 BDAB O=C1NCCc2cc(Br)cc(F)c21 95828707 QNEGTSCEMNYFFK-UHFFFAOYSA-N 244.063 1.874 0 40 BDAB COC(=O)c1cccc2c1C(=O)N(C(C)C)C2=O 96527872 ZJBMNPCZTWTZNL-UHFFFAOYSA-N 247.250 1.478 0 40 BDAB O=C(Cc1ccccn1)N1CCC2(CC1)COC2 96051222 UKUNDZHJLXHEDM-UHFFFAOYSA-N 246.310 1.263 0 40 BDAB CN(C[C@]12CNC[C@H]1C2)C(=O)OC(C)(C)C 95742842 UCMUPBISLYTFNS-SKDRFNHKSA-N 226.320 1.463 0 40 BDAB Cc1nc(C2CC2)nc(N2CCC(N)CC2)c1C 96516965 LOBANFPISLRDPR-UHFFFAOYSA-N 246.358 1.898 0 40 BDAB CNC(=O)[C@H]1C[C@@]12CCc1ccccc12 98014304 HNOLSXDVHIWPAL-DGCLKSJQSA-N 201.269 1.637 0 40 BDAB CP(C)(=O)c1cc(F)ccc1C(=O)O 238413961 NUQQGDJRHAFVSG-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB Oc1n[nH]c2c1[C@H](c1ccccc1)CN2 96517564 VMRGWMFXEZWGIC-QMMMGPOBSA-N 201.229 1.673 0 40 BDAB COC(=O)C(=O)c1cc(F)c(F)c(OC)c1 95729569 BXWFCROONSUJGL-UHFFFAOYSA-N 230.166 1.329 0 40 BDAB C[C@@H]1CC[C@H](COC(=O)c2cscn2)O1 96485702 IVKUDILQJHBHRI-HTQZYQBOSA-N 227.285 1.867 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1cccc(OC)c1 242548486 LNISMTZZVFQDHO-STQMWFEESA-N 249.310 1.513 0 40 BDAB CCOCCCNCc1c(C)nn(CC)c1F 256050255 DIJXSXVOVGZKKU-UHFFFAOYSA-N 243.326 1.867 0 40 BDAB Cc1nn(CCc2ccc(F)c(F)c2)c(=O)o1 657278261 CCQKQRPUNWTXQL-UHFFFAOYSA-N 240.209 1.666 0 40 BDAB C[C@H]1CC[C@@H](Nc2ncnc3[nH]ccc23)CN1 584641204 QRZXLCPZJWWANB-DTWKUNHWSA-N 231.303 1.510 0 40 BDAB CC(C)/N=c1\ccccn1C(=O)[C@H]1C[C@@H]1[N+](=O)[O-] 44408594 CGFCLQNOPOFDPJ-OPZDQODESA-N 249.270 1.103 0 40 BDAB CCN(CC)CCCN1CC[C@@H](O)[C@@H](C)C1 249006996 JBUVYFZUJLISHT-QWHCGFSZSA-N 228.380 1.421 0 40 BDAB CS(=O)(=O)N1CCc2cc(F)ccc21 74789980 YRSCJJOYDRCQRT-UHFFFAOYSA-N 215.249 1.148 0 40 BDAB Nc1ccc(Br)cc1-c1nc[nH]n1 50208671 OCWUWXKYIUUICS-UHFFFAOYSA-N 239.076 1.816 0 40 BDAB CCc1cc2c(CC(=O)O)cc(=O)oc2cc1O 408767 OIXIDDWJPGGZOK-UHFFFAOYSA-N 248.234 1.688 0 40 BDAB COC(=O)C1(CN[C@H](C)c2ccccn2)CC1 191179498 ZXTZKQDDCJSZDB-SNVBAGLBSA-N 234.299 1.685 0 40 BDAB CC(C)(C)CNC[C@@H]1CCS(=O)(=O)C1 41051463 TZNJLVYYZMBHGE-VIFPVBQESA-N 219.350 1.057 0 40 BDAB Cc1ccc(CNC(=O)c2cn(C)nn2)cc1 41511591 HIEDKIAMIFJZLR-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB Cc1cc(C(=O)NC[C@@]2(O)C=CCCC2)no1 606440379 IZZOMNNGIGOODA-GFCCVEGCSA-N 236.271 1.184 0 40 BDAB Nc1ncc(C(F)(F)F)c2[nH]cnc12 238678303 GDVPGHQNMGMUCR-UHFFFAOYSA-N 202.139 1.559 0 40 BDAB CCCNC(=O)c1cn(C(C)C)nc1N 1548919233 KUNSYKKSQCXPPQ-UHFFFAOYSA-N 210.281 1.186 0 40 BDAB O=C(O)CC[C@H]1OC(=O)C(O)=C1c1ccccc1 31158971 PPZVSYXNLXFYAD-SECBINFHSA-N 248.234 1.746 0 40 BDAB biogenic,in-vitro NC(=O)/C=C\C(=O)Nc1ccc(Cl)cc1 16764350 OJDLGWWHIBHRHC-WAYWQWQTSA-N 224.647 1.320 0 40 BDAB O=C(Nc1nc[nH]n1)c1nc2ccccc2s1 169830207 XRNMZUOYSGJZCE-UHFFFAOYSA-N 245.267 1.667 0 40 BDAB CONC(=O)N1CCC[C@H](Nc2ccccc2)C1 167007320 MOFBZXHBWOKMOU-LBPRGKRZSA-N 249.314 1.834 0 40 BDAB COc1ccc(-c2nc(CC(=O)O)no2)cc1 19682177 GOGRKALFYQJWEC-UHFFFAOYSA-N 234.211 1.372 0 40 BDAB O=C(O)c1ccc(CCNC(=O)C2CCC2)cc1 13442632 OGFMBBFHOYLWPS-UHFFFAOYSA-N 247.294 1.844 0 40 BDAB CC(=O)Nc1ccc(CC(=O)N2CCC2)cc1 12973897 NFVOZLDZZUDCPW-UHFFFAOYSA-N 232.283 1.420 0 40 BDAB CCc1cnc(N2CC[C@H](N(C)C(C)=O)C2)nc1 2086923658 MDOWGNZRLKHHQC-LBPRGKRZSA-N 248.330 1.096 0 40 BDAB Cn1ccnc(OC2CCCCC2)c1=O 585652774 WBSNYDZRGRACFU-UHFFFAOYSA-N 208.261 1.492 0 40 BDAB O=C(NCC(=O)N1CCCCC1)c1ccoc1 40088733 RHQGHFBYZKJISX-UHFFFAOYSA-N 236.271 1.022 0 40 BDAB CN(C)c1cc(C(=O)NC2CC2)ccn1 40088582 OHQCVUZFYPCJIH-UHFFFAOYSA-N 205.261 1.040 0 40 BDAB Cc1nc(CN[C@H](C(=O)O)C(C)C)cs1 20284354 YRENBAWBOHWNLK-VIFPVBQESA-N 228.317 1.650 0 40 BDAB in-vitro COC(=O)CCn1cnc2ccccc21 20303518 NOIRWGDCLMOMJK-UHFFFAOYSA-N 204.229 1.599 0 40 BDAB O=C(CCNC(=O)c1ccccc1)NCC1CC1 32909778 AJAYQBUEVPUNRW-UHFFFAOYSA-N 246.310 1.333 0 40 BDAB COc1ccc(C(=O)CN2CCN(C)CC2)cc1 22036842 LJBOYOJGIIENIU-UHFFFAOYSA-N 248.326 1.125 0 40 BDAB Nc1ccc(NCc2cccnc2)c(C(=O)O)c1 319716 QEGXPJYAQLFLGN-UHFFFAOYSA-N 243.266 1.974 0 40 BDAB C[C@]1(C(=O)C2=NNC[C@H]2c2ccccc2)CO1 501099 GRMLSWNXTZJLAQ-GXFFZTMASA-N 230.267 1.087 0 40 BDAB NC(=O)c1cc(C(=O)c2ccccc2)on1 12375950 WISKSAOLGDKRKR-UHFFFAOYSA-N 216.196 1.005 0 40 BDAB CCOC(=O)[C@H](C)Cc1cccc(CN)c1 12359905 CRAZCZJESBOUFQ-SNVBAGLBSA-N 221.300 1.887 0 40 BDAB C[C@]1(c2cccc(Cl)c2)NC(=O)NC1=O 1684228 CDAMVXKHZACAKQ-SNVBAGLBSA-N 224.647 1.395 0 40 BDAB CCOC(=O)[C@](C)(O)Cc1ccccc1 2547642 FQFYVYZSUGJWPZ-GFCCVEGCSA-N 208.257 1.543 0 40 BDAB Nc1c(F)cccc1N1CCC(O)CC1 37419024 XJYMGLIOAKLEBR-UHFFFAOYSA-N 210.252 1.369 0 40 BDAB CCCC[S@](=O)Cc1nc(C2CC2)no1 95410043 YLYWIXQDNBMIMW-OAHLLOKOSA-N 228.317 1.996 0 40 BDAB O[C@H]1CCN(c2ncccc2Br)C1 61707402 ZKGVRYQDZBXSEB-ZETCQYMHSA-N 243.104 1.415 0 40 BDAB Cc1cccc(C(=O)NC[C@H](C)N2CCCC2)n1 42509771 FCCLDFQTBQUQON-LBPRGKRZSA-N 247.342 1.604 0 40 BDAB COC(=O)[C@H]1CCc2ccc(OC)cc2C1=O 34351374 HVNFFABLEKIFNK-JTQLQIEISA-N 234.251 1.613 0 40 BDAB COC(=O)C[C@@H](O)CSc1ccc(C)cn1 176730113 SWIDSZUYZPIOOF-SECBINFHSA-N 241.312 1.406 0 40 BDAB O=C(O)Cc1cc(-c2ccc3c(c2)OCO3)on1 26421070 YWQOEAPNUCHBOZ-UHFFFAOYSA-N 247.206 1.697 0 40 BDAB CC(C)[C@H](NC(N)=O)C(=O)NC1CCCCC1 3284125 LSZBBTJKJMVCNS-JTQLQIEISA-N 241.335 1.128 0 40 BDAB CC(C)CC(=O)N[C@@H](C)c1cnn(C)c1 27919696 KNKUHJDDGDNCJB-VIFPVBQESA-N 209.293 1.643 0 40 BDAB c1ccc(O[C@H]2C[C@@H]3CNCCN3C2)cc1 101186272 STDVRIRGBVBCJE-YPMHNXCESA-N 218.300 1.112 0 40 BDAB C[C@@H](NC(=O)/C=C/c1cnn(C)c1)[C@@H]1CCCO1 27873885 PNLMYOLUPLOJKW-SXGMEYSMSA-N 249.314 1.117 0 40 BDAB C[C@@H](Nc1ccc2nnnn2n1)c1ccccc1 12897290 HHKVVZKIXLHLJB-SECBINFHSA-N 240.270 1.692 0 40 BDAB CC(=O)Nc1ccc(CNC(=O)[C@@H]2C[C@@H]2C)cc1 12886524 RPNNOUFGGAWZCX-TVQRCGJNSA-N 246.310 1.917 0 40 BDAB CC[C@H](C)NC(=O)COC(=O)c1cccn1C 2664296 PUHDIXDMBLBGKG-VIFPVBQESA-N 238.287 1.097 0 40 BDAB CCN1CCC[C@H]1CNC(=O)OC(C)(C)C 15020975 BPRMDAOAWMQXAJ-JTQLQIEISA-N 228.336 1.995 0 40 BDAB in-vitro CCO[C@H]1C[C@@H](NS(C)(=O)=O)C1(CC)CC 96454069 LNGAQCLZOPDWSX-ZJUUUORDSA-N 249.376 1.519 0 40 BDAB Cc1ccc(CN(C)CCC(N)=O)c(C)c1 16353883 MYHAGUASIRVZEJ-UHFFFAOYSA-N 220.316 1.611 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@]2(N)C1 91305067 FZURJTVFRKRXMA-KCJUWKMLSA-N 212.293 1.345 0 40 BDAB CCN1CCN(c2ccccc2O)CC1 69350642 XOYJYHBWKMSMEV-UHFFFAOYSA-N 206.289 1.534 0 40 BDAB Fc1cccc(N2CCN3CCCC[C@@H]3C2)n1 83420605 ZNVQGXYIBFGWIT-LLVKDONJSA-N 235.306 1.895 0 40 BDAB C[C@H]1CN(c2ncc(F)cn2)C[C@@H](C)S1 301792508 RTCIMXCPCBTAHU-OCAPTIKFSA-N 227.308 1.946 0 40 BDAB COc1cccc(C[C@H]2CCCN2CC(N)=O)c1 71811735 DYRLORYRDPQHDV-GFCCVEGCSA-N 248.326 1.187 0 40 BDAB CCCNC(=O)c1cnn(C(C)C)c1N 179456406 HJVRTCDDOTWHHC-UHFFFAOYSA-N 210.281 1.186 0 40 BDAB CC(C)n1nccc1NC(=O)CCCN 72220464 JJMRUUOPBCAFAO-UHFFFAOYSA-N 210.281 1.141 0 40 BDAB O=C1COc2cc(NC3CCOCC3)ccc2N1 97113774 FLLCTVPZQBDFBV-UHFFFAOYSA-N 248.282 1.608 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)C1CCC1 95970263 HAULCZRMSBPWQN-NSHDSACASA-N 213.277 1.546 0 40 BDAB Cn1cc(C(=O)OCC[C@@H]2CCCO2)cn1 75094395 JJDLGNSAGRNJCD-JTQLQIEISA-N 224.260 1.146 0 40 BDAB CC[C@@H](C)NC(=O)c1cnc(SC)nc1 408532609 OHMLTIWGDWKHQS-SSDOTTSWSA-N 225.317 1.727 0 40 BDAB C[C@@H](NCc1cnc(N)nc1)c1ccccc1 62717356 LLSHHJDIRHGIOS-SNVBAGLBSA-N 228.299 1.910 0 40 BDAB CCOC(=O)[C@@H]1CCC[C@H](C(=O)O)C1 38293135 WFXPHQCHMAPWEB-JGVFFNPUSA-N 200.234 1.441 0 40 BDAB in-vitro CCN1C(=O)/C(=C/c2ccccc2O)NC1=S 409007124 OACCGXQOWHFYAO-CLFYSBASSA-N 248.307 1.470 0 40 BDAB CC(C)N(CC(=O)O)Cc1ccncc1 37994742 VHQAWIHVQARORK-UHFFFAOYSA-N 208.261 1.377 0 40 BDAB Nc1cnc(N2CCCC2)nc1N1CCCC1 217513448 AOCFAMWWRAFSPT-UHFFFAOYSA-N 233.319 1.259 0 40 BDAB CCNC[C@H]1CCN(C(=O)OC(C)(C)C)C1 72194492 RHBLYRZKJZDLQL-SNVBAGLBSA-N 228.336 1.853 0 40 BDAB CCCCS(=O)(=O)Nc1cccc(N)c1 20157022 KBHUYOKQXBDDJY-UHFFFAOYSA-N 228.317 1.811 0 40 BDAB Nc1ccccc1C[C@@H]1CNC(=O)OC1 218684351 LGFSJOHVWQQXLX-MRVPVSSYSA-N 206.245 1.167 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1C(=O)O 38528625 QWRRLPZJKAWOFL-DTWKUNHWSA-N 241.287 1.931 0 40 BDAB C[C@](O)(CNC(=O)NC1CCCCC1)C1CC1 62021799 GGPVYEMHRMXPBW-ZDUSSCGKSA-N 240.347 1.779 0 40 BDAB Cn1cc(Nc2nccn3nccc23)cn1 156941861 DZXNFLFDQNZFLL-UHFFFAOYSA-N 214.232 1.206 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1CO 218686483 CSNKOBURIIYQGA-ZANVPECISA-N 220.268 1.728 0 40 BDAB NC[C@H](N)c1ccc(C(F)(F)F)cc1 35677117 PUJYRAIIWDESCZ-QMMMGPOBSA-N 204.195 1.664 0 40 BDAB C[C@H]1CN(C(=O)c2ccco2)[C@H](C)CO1 45445903 ZWNKWXWOLJZBKG-BDAKNGLRSA-N 209.245 1.529 0 40 BDAB O=C(O)c1ccc2[nH]c(CN3CCCC3)nc2c1 225297682 SDVISKCKVZRKFD-UHFFFAOYSA-N 245.282 1.857 0 40 BDAB CCN1CC[C@H](N(C)c2ncccn2)[C@@H](C)C1 195531020 BGNHZYLVDSQUNJ-RYUDHWBXSA-N 234.347 1.643 0 40 BDAB C[C@H]1CN([C@@]23CNC[C@@]24CCC[C@@H]43)C[C@@H](C)O1 225518002 UERGXCPSVLJPPD-MEBFFEOJSA-N 236.359 1.238 0 40 BDAB N[C@]1(CC(=O)O)CCc2ccccc2C1 82762581 VYHZLDDPBCFTJV-GFCCVEGCSA-N 205.257 1.348 0 40 BDAB CCO[C@H]1C[C@@H](NC(=O)C2(O)CCCCC2)C1 332493233 XNFYYQGTGKDDCQ-PHIMTYICSA-N 241.331 1.365 0 40 BDAB N[C@H]1CCC12CN(C(=O)OCc1ccccc1)C2 95743301 FMCGNVMCATULGB-LBPRGKRZSA-N 246.310 1.746 0 40 BDAB COc1csc(C(=O)Nc2cnccn2)c1 97380011 KOVHFWHIWNFZMT-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB CCCN(C)C[C@H]1CCN(C(=O)NCC)C1 96431345 UIBLEHXXRXSISS-LLVKDONJSA-N 227.352 1.380 0 40 BDAB O=C1CCN(c2cnccc2Cl)CC1 256054286 VSVBGCSBNYTQNY-UHFFFAOYSA-N 210.664 1.904 0 40 BDAB NN[C@H]1CCCc2nc(C(F)F)ccc21 252487693 HZUONKWFEHMVDU-QMMMGPOBSA-N 213.231 1.860 0 40 BDAB Cc1cn(C)nc1NCc1c(C)nn(C)c1F 256051239 IIXLWENHQXKIRR-UHFFFAOYSA-N 237.282 1.522 0 40 BDAB Cc1ccc(-c2nc(N)nc(N)c2[N+](=O)[O-])o1 141074206 VPUOJYLSZNTWOF-UHFFFAOYSA-N 235.203 1.118 0 40 BDAB COCCNCc1cc2c(cc1OC)OCO2 62733976 HMDPPUAWIAGDAO-UHFFFAOYSA-N 239.271 1.160 0 40 BDAB CN(C(=O)OC(C)(C)C)C12CC(N)(C1)C2 953027144 NOZWTQRESWJOBM-UHFFFAOYSA-N 212.293 1.487 0 40 BDAB COC(=O)/C(=C/c1ccc(F)c(OC)c1)CN 950757473 IQFMIZKZAUFQIU-WEVVVXLNSA-N 239.246 1.349 0 40 BDAB C[C@]1(N)C[C@H](NC(=O)OCc2ccccc2)C1 953093619 REXJXAVPWFKUAM-AULYBMBSSA-N 234.299 1.793 0 40 BDAB NC(=O)[C@H]1CCCN1c1nc2ccc(F)cc2o1 894079480 QETXYIONVGVJNN-SECBINFHSA-N 249.245 1.421 0 40 BDAB Cc1ccnc(N(C)[C@H]2CCCC[C@@H]2O)n1 166866284 DXWGVLPCRXEJOO-QWRGUYRKSA-N 221.304 1.525 0 40 BDAB Brc1ccncc1N1CCNCC1 217116969 AOCUEFARROYYLJ-UHFFFAOYSA-N 242.120 1.254 0 40 BDAB COC(=O)c1cccc(Cn2cncn2)c1 5177703 VVXFDHSFRDDURK-UHFFFAOYSA-N 217.228 1.113 0 40 BDAB in-vitro C[C@H](C/C=C/C[C@@H](C)C(=O)O)C(=O)O 144334496 FEOIBFDNHITXQU-ATXJSMISSA-N 200.234 1.764 0 40 BDAB biogenic,in-vitro COc1ccc(N)cc1OC[C@H]1CCCO1 22218078 ZZVFETQDWOOAEL-SNVBAGLBSA-N 223.272 1.835 0 40 BDAB in-vitro CO/C([O])=C1/CCN(C(=O)OC(C)(C)C)C1 1560406152 AJIDDUXYGMGUHK-UHFFFAOYSA-N 228.268 1.916 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)Cn1ccccc1=O 12938491 KUGNVSJKKCNPEA-NWDGAFQWSA-N 248.326 1.543 0 40 BDAB O=C1C[C@H](c2ccccc2)[C@H](C(=O)O)C1 16887603 MRQNYXGJZLWYHT-GHMZBOCLSA-N 204.225 1.834 0 40 BDAB in-vitro C=CC(=O)Nc1cc(C(=O)OC)ccc1C 36334364 IOHRXUPLMRHAIH-UHFFFAOYSA-N 219.240 1.906 0 40 BDAB [CH2][C@H](CC(=O)OC)NC(=O)OC(C)(C)C 2002106538 UDJDDOFBUJEDCZ-SSDOTTSWSA-N 216.257 1.277 0 40 BDAB Cc1cncc(CN2CCC3(CC2)CC(N)C3)n1 2056226736 YUEFGWIYHBNWMJ-UHFFFAOYSA-N 246.358 1.488 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1COc2ccnn2C1 2060363130 XEPWNCFRSBRQPY-MRVPVSSYSA-N 239.275 1.169 0 40 BDAB CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NC=O 6869582 ICPZVDBHJWKYQV-UHFFFAOYSA-N 248.286 1.271 0 40 BDAB Cc1cc(C=O)c(C)n1NC(=O)c1ccccn1 13633504 WNCMWSDIRNVVNK-UHFFFAOYSA-N 243.266 1.696 0 40 BDAB CCN1C(=O)N/C(=C/c2ccccc2OC)C1=O 361599 LLNDIVDCZNQIMP-CSKARUKUSA-N 246.266 1.608 0 40 BDAB Cc1cccc(NC(=O)N[C@@H](C)C(=O)N(C)C)c1 32927935 QBVCGOOXVAIZKQ-JTQLQIEISA-N 249.314 1.593 0 40 BDAB Cc1ccc(F)c(NC(=O)[C@H]2CCC(=O)N2)c1 32964036 VSNFAMAPENYSKW-SECBINFHSA-N 236.246 1.351 0 40 BDAB Cc1cc(S(N)(=O)=O)c2ncccc2c1 32956 OVHGGMVDSBFOCB-UHFFFAOYSA-N 222.269 1.191 0 40 BDAB c1ccc(CNc2ncnc3[nH]cnc23)nc1 2719609 HZXVLXGTEHXACU-UHFFFAOYSA-N 226.243 1.360 0 40 BDAB COc1ccc(NC(=O)c2ccccc2N)cn1 22222973 IOSOQMDKQXGSCN-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CCCOC(=O)CNC(=O)OC(C)(C)C 1613191 JJRCBYIAIXITJN-UHFFFAOYSA-N 217.265 1.464 0 40 BDAB Nc1cc(Cl)ccc1N1C(=O)C=CC1=O 1637697 OCYVQKXREVKOQC-UHFFFAOYSA-N 222.631 1.352 0 40 BDAB CC(C)(C)c1nnc(N2CCC[C@@H]2CO)s1 79109368 ORPJNSIWDXCPDA-MRVPVSSYSA-N 241.360 1.797 0 40 BDAB CCOC(=O)c1cc(F)c(F)c(F)c1N 37475411 GUNFRAMMMNMUPT-UHFFFAOYSA-N 219.162 1.863 0 40 BDAB COC(=O)c1cn(CC(=O)O)c2ccccc12 3888806 RVDJXYPBINWDMV-UHFFFAOYSA-N 233.223 1.513 0 40 BDAB O=S1(=O)CC[C@@H](NCCc2ccccc2)C1 4298757 GJFFBAFTFQNHEX-GFCCVEGCSA-N 239.340 1.006 0 40 BDAB COc1ccc(OC)c(-c2cc(O)n[nH]2)c1 4640262 HHSAXZDQNJJPHD-UHFFFAOYSA-N 220.228 1.800 0 40 BDAB CCN1CCN(C(=O)c2ccc(OC)cc2)CC1 6046599 XPRVEQIPCQUMEG-UHFFFAOYSA-N 248.326 1.473 0 40 BDAB CC(C)NC(=O)NC1(C(=O)O)CCCCC1 23069962 ZJOPUBAGSPCYMR-UHFFFAOYSA-N 228.292 1.482 0 40 BDAB in-vitro Cc1ccccc1CNC[C@@H]1CN(C)CCO1 105472249 BSCJEZOZLWDVIZ-CQSZACIVSA-N 234.343 1.415 0 40 BDAB C[C@@H](NC(=O)c1nccc2ccccc12)C(=O)O 43512318 YGYBCEVUQYBQGB-MRVPVSSYSA-N 244.250 1.438 0 40 BDAB c1ccc2c(NC3CCNCC3)ncnc2c1 37715823 GQISUMHDDPZFLS-UHFFFAOYSA-N 228.299 1.794 0 40 BDAB in-vitro O=C(O)CCS(=O)(=O)c1ccccc1Cl 3269757 SJLMZZSWQNSIIT-UHFFFAOYSA-N 248.687 1.588 0 40 BDAB O=C1NC(=O)c2cc(C(F)(F)F)ccc21 1728849 HOZNTWKAAKPCPG-UHFFFAOYSA-N 215.130 1.589 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](N)C2 100076542 JRZFZVWZIJNIEQ-YIZRAAEISA-N 212.293 1.486 0 40 BDAB Cc1c(CN)nnn1-c1cccc(F)c1 62239870 HIZYWYMJKHWKGV-UHFFFAOYSA-N 206.224 1.174 0 40 BDAB O=c1nc(Nc2ccc(F)cc2)cn[nH]1 11991000 TYMMRSCSIOMABM-UHFFFAOYSA-N 206.180 1.048 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)c1ccccc1 74716953 OMMUUKKHUUFDAN-SNVBAGLBSA-N 229.283 1.911 0 40 BDAB Cc1cc(CSc2nc(N)cc(N)n2)no1 5229360 MVIIFDNLFWMQHC-UHFFFAOYSA-N 237.288 1.230 0 40 BDAB O=C(O)c1ccc(OC(=O)C2CC2)cc1 4666289 VGKJDXSYXGDITO-UHFFFAOYSA-N 206.197 1.700 0 40 BDAB CC(=O)n1c2ccccc2n2ncnc12 4727471 MEEYTNSGVMMEEJ-UHFFFAOYSA-N 200.201 1.344 0 40 BDAB C[C@@H]1NC(=S)N(c2ccc3c(c2)CCO3)C1=O 32778583 HZEOAUSQZIQUBG-ZETCQYMHSA-N 248.307 1.231 0 40 BDAB O=C(O)c1ccc(-c2cnccn2)cn1 69048726 UKHFKTCQUPSESL-UHFFFAOYSA-N 201.185 1.237 0 40 BDAB in-vitro Cc1ccccc1N1N=C(C(=O)O)CCC1=O 16806691 MGCFZHPSJSPFTD-UHFFFAOYSA-N 232.239 1.562 0 40 BDAB O=C(NC1CC1)c1cncn1-c1ccc(F)cc1 8281429 OLKZLAWHLICFNG-UHFFFAOYSA-N 245.257 1.904 0 40 BDAB CONC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 119331193 CUFKSRWWPCNTGK-BQBZGAKWSA-N 240.225 1.968 0 40 BDAB COC(=O)[C@@H](NC(=O)C1CC1)C(C)(C)C 72288067 VQDLONGTIFRNRY-MRVPVSSYSA-N 213.277 1.100 0 40 BDAB CC[C@@](C)(NC(=O)CN(C)C)c1nccs1 97165038 QGWNWRDXZSKPQV-LLVKDONJSA-N 241.360 1.446 0 40 BDAB C[C@H](O)CNC(=O)Nc1cc(F)c(F)c(F)c1 97101300 QHGXHMUSLAEYKW-YFKPBYRVSA-N 248.204 1.606 0 40 BDAB COc1ccc(C(=O)NC[C@@H](C)CO)c(F)c1 95418239 OBKPGCTYKLGTGX-MRVPVSSYSA-N 241.262 1.193 0 40 BDAB C[C@@H]1CC[C@H](COC(=O)c2ccccn2)O1 89922888 BIFYSXVEYAGCGO-NXEZZACHSA-N 221.256 1.806 0 40 BDAB Cc1ccc(C(C)(C)CN(C)CC(N)=O)cc1 75861725 JDMIDNSLBBTABU-UHFFFAOYSA-N 234.343 1.690 0 40 BDAB CC(C)Cn1nc2c(c1O)C[C@H](C)CN2 110751796 VQJOBKPJRXZOGU-QMMMGPOBSA-N 209.293 1.849 0 40 BDAB O=C1[C@H]2CC[C@@H]1N(C(=O)OCc1ccccc1)C2 26895417 IHWYEYKAGXDORD-RYUDHWBXSA-N 245.278 1.987 0 40 BDAB CC(C)(C)N[C@H]1COC2(CCNCC2)C1 306136804 QDVHBFBEYBZHFS-SNVBAGLBSA-N 212.337 1.286 0 40 BDAB CN(C)C(=S=c1ccccn1[O])N(C)C 504624740 UKSZRLFKNMCFCW-UHFFFAOYSA-N 226.325 1.157 0 40 BDAB CC(C)c1nnc2cc(C(=O)O)ccn12 74203718 IJEPUEZJZVBCEV-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB CCC[C@@H](C)[C@@]1(CC)C(=O)NC(=O)N=C1N 8684833 CLQPRFRZKLHZSC-RDDDGLTNSA-N 225.292 1.426 0 40 BDAB biogenic,in-vitro COC[C@@](C)(O)CNC(=O)Nc1cccs1 69916134 FJIDKHBULUYTSB-JTQLQIEISA-N 244.316 1.267 0 40 BDAB COC[C@](C)(O)CNC(=O)Nc1cccs1 69916130 FJIDKHBULUYTSB-SNVBAGLBSA-N 244.316 1.267 0 40 BDAB CC(C)(C)NC[C@H](O)c1ccc(N)cc1 75616847 MCNGLIDDDBAGNA-NSHDSACASA-N 208.305 1.690 0 40 BDAB CCn1cc(C(=O)O)c(=O)c2ccc(F)cc21 36427344 MOPWOAGQHVEDAT-UHFFFAOYSA-N 235.214 1.859 0 40 BDAB CC(C)Cn1cc(C(=O)[C@H]2C[C@H]2C(=O)O)cn1 217828652 ATNAUUTWMNQNCZ-VHSXEESVSA-N 236.271 1.443 0 40 BDAB CC(=O)Nc1ccc(-n2cccn2)cc1 32241937 NYVWCINEVLYKFY-UHFFFAOYSA-N 201.229 1.831 0 40 BDAB COCCO[C@@H]1CN[C@@H](CC(C)C)C1 217864691 JGNBTESGAWQZKP-QWRGUYRKSA-N 201.310 1.426 0 40 BDAB COc1ccc(F)cc1C1(C(=O)O)CC1 71512091 SKXDEOSCAJVZHK-UHFFFAOYSA-N 210.204 1.951 0 40 BDAB COc1cccc(CN[C@@H](C)C(=O)O)c1OC 41689362 YBPHGEQUZDRZOQ-QMMMGPOBSA-N 239.271 1.267 0 40 BDAB C[C@H]1CN(C(=O)Nc2nccs2)C[C@@H](C)O1 43160870 WUXGDRDOMINBCJ-OCAPTIKFSA-N 241.316 1.784 0 40 BDAB CC(=O)c1ccc(N2CCOCC2=O)cc1F 199776579 FTOCYZZMNDXFQF-UHFFFAOYSA-N 237.230 1.392 0 40 BDAB CC(=O)Nc1cccc(O[C@@H]2CCCNC2)c1 42776268 AGOZBGDLGQUWDJ-CYBMUJFWSA-N 234.299 1.776 0 40 BDAB COCC(=O)Nc1nnc(SC(C)C)s1 223589748 PIURYSDGIJIZJJ-UHFFFAOYSA-N 247.345 1.624 0 40 BDAB Cc1occc1C(=O)N1CC[C@H](C(=O)O)C1 62117313 WQSRAYVUBKAWLZ-QMMMGPOBSA-N 223.228 1.135 0 40 BDAB Nc1ccc2[nH]c(SCC(=O)O)nc2c1 42142521 YORVKFQSXRYENK-UHFFFAOYSA-N 223.257 1.322 0 40 BDAB NCCc1ncc(Br)cc1Cl 95096692 AUSZCYYYLSDRDH-UHFFFAOYSA-N 235.512 1.999 0 40 BDAB Oc1ncnc(C(F)F)c1Br 96529376 AJXVRPMPAQQGQP-UHFFFAOYSA-N 224.992 1.882 0 40 BDAB CCc1ccc([C@H]2[C@@H](N)C(=O)N2CC)cc1 96526066 YRKHJPRRLUVKIE-NEPJUHHUSA-N 218.300 1.480 0 40 BDAB COC1(OC)[C@H]2CC3C[C@@H]1CC(C(=O)O)(C3)C2 96194511 YSZJJNDNRLTTPX-PYDJHFLYSA-N 240.299 1.886 0 40 BDAB COC(=O)C(=O)c1ccc(F)cc1OC 95729575 GMDCPLGCKDPGGD-UHFFFAOYSA-N 212.176 1.190 0 40 BDAB Cn1ncc(C(=O)O)c1OCC(F)(F)F 95096610 KYZAFMDIGFCVMR-UHFFFAOYSA-N 224.138 1.059 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)C(C)(C)C 96519440 GPAZWYBPJBPCFN-YUMQZZPRSA-N 208.323 1.217 0 40 BDAB CC(C)[C@@H](C(=O)Nc1ncccc1O)N(C)C 97371201 GBZLTKWKVGQIJA-JTQLQIEISA-N 237.303 1.312 0 40 BDAB N[C@H](c1ccccc1)c1nc([C@@H]2CCCO2)n[nH]1 95533461 VZYLEESQEWWUKU-WDEREUQCSA-N 244.298 1.704 0 40 BDAB O=c1ccc2c([nH]1)CCN(CC1CC1)CC2 96196631 XBLZQPMOGRMNNI-UHFFFAOYSA-N 218.300 1.186 0 40 BDAB O=C1[C@@H]2C[C@H](F)CN2C(=O)N1Cc1ccco1 348430735 PQUQLYDNEFXCSN-CBAPKCEASA-N 238.218 1.154 0 40 BDAB CCn1cc(CNc2nn(C)cc2C)cn1 256050325 DPSXFNMFKLEWOG-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB FC(F)(F)c1[nH]nc2c1CC[C@@H]1CNC[C@H]21 257257628 KQLVWBMMYFWVPI-VDTYLAMSSA-N 231.221 1.678 0 40 BDAB Nc1cccnc1OCC1CCOCC1 52146334 UYUFJGZYOMIJAT-UHFFFAOYSA-N 208.261 1.469 0 40 BDAB COC(=O)c1ccc(N)c(Br)c1O 52507998 CVGFZZXJCUIEJF-UHFFFAOYSA-N 246.060 1.524 0 40 BDAB CN(C)c1ccc([C@H]2CNC[C@@H]2CO)cc1 396806272 FWCOBNPVVOGNSG-DGCLKSJQSA-N 220.316 1.048 0 40 BDAB CCNC(=O)c1nn(C2CCCC2)cc1N 685936788 YRMJXPRIIYZUKK-UHFFFAOYSA-N 222.292 1.330 0 40 BDAB COCCNC(=O)Nc1ccccc1COC 46033273 VSLIWYPUYDHMNF-UHFFFAOYSA-N 238.287 1.601 0 40 BDAB CCS(=O)(=O)Nc1nnc(C(C)C)s1 47157653 HTXMWHPAPDCJFF-UHFFFAOYSA-N 235.334 1.423 0 40 BDAB CNC(=O)[C@H]1CCCN1c1nc2ccccc2o1 48564361 ZEHZLPZHLFTZQB-SNVBAGLBSA-N 245.282 1.543 0 40 BDAB Cc1nc(C(=O)Nc2nnc(C)s2)cs1 49341342 DRROAOPKDPESJJ-UHFFFAOYSA-N 240.313 1.864 0 40 BDAB CCOCC(=O)NC[C@@H](O)c1ccccc1F 89986646 DOUIFRDVJOLKIE-LLVKDONJSA-N 241.262 1.012 0 40 BDAB Oc1nc2cccnc2n2nc(C3CC3)cc12 85345943 DJOJTTMYXJHFPT-UHFFFAOYSA-N 226.239 1.861 0 40 BDAB CCOc1cc(CNC(=O)[C@H]2C[C@@H]2C)ccn1 76280726 QTTTYFVQJUTBKZ-ONGXEEELSA-N 234.299 1.753 0 40 BDAB CNC(=S)NC[C@@H]1COc2ccccc2C1 95957683 KQOMSXKLODLIAI-SECBINFHSA-N 236.340 1.332 0 40 BDAB Fc1cnc(N2C[C@@H]3CN(C4CC4)C[C@@H]3C2)nc1 585384293 VKHLPUFIQZRQMF-AOOOYVTPSA-N 248.305 1.146 0 40 BDAB CC(C)C[C@H](O)CNc1ncc(Cl)cn1 96449395 MEXIWUUQPAFLIK-VIFPVBQESA-N 229.711 1.949 0 40 BDAB C[C@@H](CO)N(C)C(=O)[C@@H]1OCCc2ccccc21 97032120 NGFUUKPAVPIBCO-GXFFZTMASA-N 249.310 1.140 0 40 BDAB O=C(c1csnn1)N1CCC(F)(F)CC1 794296813 UEFMFOFNWOTYHO-UHFFFAOYSA-N 233.243 1.409 0 40 BDAB COC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1 356655 LJMYLVDWXFOVTO-BQYQJAHWSA-N 240.280 1.455 0 40 BDAB CC(C)(C)NC(=O)N[C@H]1CSC1(C)C 307245396 VWKZISWKYOJKCK-ZETCQYMHSA-N 216.350 1.978 0 40 BDAB CN(C)CCn1cnc2cc(C(=O)O)ccc21 19990063 MGSXADSSUVVOMH-UHFFFAOYSA-N 233.271 1.296 0 40 BDAB N=C1NC(=O)/C(=C\c2ccccc2C(=O)O)S1 5344614 OAKVNGCOFXPTSU-VMPITWQZSA-N 248.263 1.523 0 40 BDAB N[C@H](Cc1ccc(Cl)s1)C(=O)O 19477672 KBRYNRGWSFULRU-RXMQYKEDSA-N 205.666 1.356 0 40 BDAB NCC(=O)c1ccc(Br)s1 36160124 NVONKXXVXCWPOQ-UHFFFAOYSA-N 220.091 1.652 0 40 BDAB NC1=N[C@@H](Nc2ccc(Cl)cc2)N=N1 15020929 WUEWFHXUMTZCFR-MRVPVSSYSA-N 209.640 1.816 0 40 BDAB CCN(Cc1ccccc1)c1nn[nH]n1 5807699 CQZUPGMWOHNIFF-UHFFFAOYSA-N 203.249 1.226 0 40 BDAB C[C@@H](c1ccccn1)N(C)S(C)(=O)=O 68346800 WKEMABZOAQQOHA-QMMMGPOBSA-N 214.290 1.034 0 40 BDAB CN(c1ccc(F)cn1)[C@H]1COC[C@@H]1F 585297531 GDOMTEZOGONIND-IUCAKERBSA-N 214.215 1.394 0 40 BDAB CC(=O)N1CCN(C)c2nc(C)ccc2C1 2055732407 IDUSWBFDZGCVRP-UHFFFAOYSA-N 219.288 1.188 0 40 BDAB CCCC(C)(C)NC(=O)CCN1CCOC1=O 50496674 BMGXIBMSFMOSPK-UHFFFAOYSA-N 242.319 1.524 0 40 BDAB O=C(N[C@H]1CCSC1=O)c1cccs1 247238 WJVTYFZNDHXOBY-LURJTMIESA-N 227.310 1.510 0 40 BDAB Cc1c(O)[nH]c(=S)n(-c2ccccc2)c1=O 101481756 MOXGQEXICVJFHU-UHFFFAOYSA-N 234.280 1.909 0 40 BDAB C[C@@H](NC(=O)CN1CCCC1=O)c1ccccc1 191117 LLJIVJAVIXARJW-LLVKDONJSA-N 246.310 1.486 0 40 BDAB CONC(=O)Nc1sc(=S)n(C)c1C 188196 GXKIRCCTPPEEPC-UHFFFAOYSA-N 233.318 1.807 0 40 BDAB CC(C)(C)[C@@H](NO)[C@H](O)N1CCCCC1 1704718 UXUMECWATOLKFW-UWVGGRQHSA-N 216.325 1.184 0 40 BDAB CN(Cc1nnc2ccccn12)c1ccccn1 79089451 DPTVGCMPGBTSFZ-UHFFFAOYSA-N 239.282 1.761 0 40 BDAB CC1CCN(C(=O)c2c(Cl)cnn2C)CC1 2807069 KCCIZTUOJBKJFU-UHFFFAOYSA-N 241.722 1.946 0 40 BDAB CCc1ccc(OC)c(C[C@@H](N)C(=O)O)c1 3679884 BLBLIRKDNQKZAH-SNVBAGLBSA-N 223.272 1.212 0 40 BDAB N[C@@H](Cc1csc2ccc(F)cc12)C(=O)O 6567514 FWWNUBWVFMRBPE-VIFPVBQESA-N 239.271 1.995 0 40 BDAB O=C(O)[C@@H]1CC=C(Cl)C[C@H]1C(=O)O 6855078 HGJPJLDDSHYDAY-PHDIDXHHSA-N 204.609 1.305 0 40 BDAB Cc1cc(C(=O)NCCc2ccccc2C)[nH]n1 54127388 ZENWKHKZXKKYAR-UHFFFAOYSA-N 243.310 1.999 0 40 BDAB CN(CC(=O)NC1CC1)c1nc2ccccc2o1 23198187 QPMGCJHTTXSGCO-UHFFFAOYSA-N 245.282 1.543 0 40 BDAB C[C@@H]1CCc2c(sc3nnn(C)c(=O)c23)C1 958776 HTHRYDKBZNLWSS-ZCFIWIBFSA-N 235.312 1.515 0 40 BDAB O=C(O)c1cccc(-n2cccc2CO)c1 8701644 AAKCCWZQGAGEGE-UHFFFAOYSA-N 217.224 1.668 0 40 BDAB CNC(=O)CCc1nc2ccccc2[nH]1 1021275 OFYDPPWWYPITCI-UHFFFAOYSA-N 203.245 1.242 0 40 BDAB COc1cccc(CO[C@H]2CCNC2)c1 42782994 QJUMOAJTJOCNAT-LBPRGKRZSA-N 207.273 1.574 0 40 BDAB COc1ccc(C(=O)OC[C@H]2CCNC2)cc1 42768908 AJYBOEFSTPKOIT-JTQLQIEISA-N 235.283 1.462 0 40 BDAB CCOc1cc(N2CCC(O)CC2)ccc1N 95080058 YWRLQTQYGKNEPD-UHFFFAOYSA-N 236.315 1.629 0 40 BDAB in-vitro CC(C)OC(=O)c1ccc(-n2cncn2)nc1 1388091 FMIDZSVPIZBWKB-UHFFFAOYSA-N 232.243 1.228 0 40 BDAB O=C(OCC(=O)N1CCCC1)c1ccc(O)cc1 3254914 ACUCWLDPXAMPJF-UHFFFAOYSA-N 249.266 1.171 0 40 BDAB CNC(=O)C1(C(=O)N(C)CCC(C)C)CC1 84510372 WAZOLWFIDZCWFU-UHFFFAOYSA-N 226.320 1.017 0 40 BDAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)O 3258181 ZMUWHSNIDREDKT-SNVBAGLBSA-N 239.246 1.665 0 40 BDAB in-vitro C[C@H](N)C(=O)NCc1ccc(Cl)cc1Cl 57535995 OKYCSOBYEBFALK-LURJTMIESA-N 247.125 1.957 0 40 BDAB O=C(O)c1ccc2c(=O)n3c(nc2c1)CCC3 3278534 OAPMUFFGYRXTNL-UHFFFAOYSA-N 230.223 1.041 0 40 BDAB in-vitro Nc1nc(N2CCCC2)nc2ncccc12 57530858 XHSQVJWCCXUEKK-UHFFFAOYSA-N 215.260 1.207 0 40 BDAB COCCN1CCC[C@H]1c1cc(C)on1 44591038 OHDGYORNCNYCQJ-NSHDSACASA-N 210.277 1.766 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)c2ccc[nH]c2=O)C1 45210645 RLDMZLMXVXIGIW-ZJUUUORDSA-N 234.299 1.683 0 40 BDAB CS(=O)(=O)Nc1ccc2oc(=O)sc2c1 11566490 WJIBQYOYEPWGND-UHFFFAOYSA-N 245.281 1.226 0 40 BDAB COc1ccc(-c2ccccn2)nc1N 82730325 MDPWRMIKEFJBRS-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB in-vitro COC(=O)[C@H]1Oc2ccccc2O[C@H]1C 4218449 XTEBQNDUKRDKGB-XVKPBYJWSA-N 208.213 1.388 0 40 BDAB CC(C)(CC(=O)O)CC(=O)N1CCCC1 4690058 ABBXVCZAZPYZKA-UHFFFAOYSA-N 213.277 1.500 0 40 BDAB Cc1cc(C(=O)O)c(C)n1-c1ncccn1 19414015 DLOYVGILSMWXGH-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB CCCn1nnnc1NCc1ccccc1 6779333 IRQPJGPINWFQEX-UHFFFAOYSA-N 217.276 1.695 0 40 BDAB COc1ccc(N)cc1NC(=O)C1CC1 19736171 FAHKFTMOERFXPB-UHFFFAOYSA-N 206.245 1.626 0 40 BDAB in-vitro Cc1cccc([C@@H]2CNC[C@@H](C(=O)O)C2)c1 82162762 PEHQSBXOLSTCDA-RYUDHWBXSA-N 219.284 1.773 0 40 BDAB NC(=O)CN[C@@H](CC1CCC1)c1ccccc1 97047206 XSMXXDCFDPVDAT-ZDUSSCGKSA-N 232.327 1.993 0 40 BDAB COC(=O)[C@@H](C(C)C)N1C[C@H](C)O[C@@H](C)C1 22123367 MEEXDXMBRIFSPR-GARJFASQSA-N 229.320 1.293 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)NCC(C)C)C(=O)OC 98063866 KLPMXYNKWISGBG-NXEZZACHSA-N 244.335 1.529 0 40 BDAB COC(=O)c1nn(C)c2cc(O)ccc12 66352231 ULPBQACOAJBSKT-UHFFFAOYSA-N 206.201 1.066 0 40 BDAB C[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCN1 39952815 XIDNHFZQVOXIDJ-SNVBAGLBSA-N 234.299 1.179 0 40 BDAB C[C@@H](c1nccs1)N1CCC(CO)CC1 72203831 NDTSOZIFHIPDDV-VIFPVBQESA-N 226.345 1.908 0 40 BDAB Cc1cc(C)nc(C[C@@H]2CCCN(C)C2)n1 72381302 CBMGIPQTPRHSQA-LBPRGKRZSA-N 219.332 1.978 0 40 BDAB CC(C)CS(=O)(=O)c1ccc(CN)cc1 72220984 OCZCPJTUYGTSQB-UHFFFAOYSA-N 227.329 1.575 0 40 BDAB COCCc1noc(-c2ccccc2C(=O)O)n1 42436330 HGVLOEPOWHMOPD-UHFFFAOYSA-N 248.238 1.624 0 40 BDAB O=C(NC[C@@H]1CCCNC1)c1ccco1 44315742 FMKYQXVXHHZPRM-SECBINFHSA-N 208.261 1.009 0 40 BDAB NC(=O)[C@@H]1CCCC[C@H]1NCc1ccsc1 134982130 GIYMRBKWIYQNAF-GHMZBOCLSA-N 238.356 1.882 0 40 BDAB CCOC(=O)c1cccnc1N1CCOCC1 44201000 OXZZMJYPXGWXHL-UHFFFAOYSA-N 236.271 1.095 0 40 BDAB CN1C[C@H](CN)[C@H](c2ccc(F)cc2)C1 82945365 VFJQQDKNVMXPLG-JQWIXIFHSA-N 208.280 1.430 0 40 BDAB CNC(=O)CCCOc1ccc(OC)cc1 45163887 LDTQYHJAZXLIKH-UHFFFAOYSA-N 223.272 1.600 0 40 BDAB O=C(O)c1ccc(OCC2CCC2)nc1 47476131 DKPOXMLQTYEANZ-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB COc1ccccc1-c1noc(CC(C)=O)n1 45918714 XJDLOWNBHJVFMA-UHFFFAOYSA-N 232.239 1.877 0 40 BDAB O[C@H]1C=Nc2cc(Br)ccc2N1 231371681 LQNDMVPEEWMTJZ-QMMMGPOBSA-N 227.061 1.895 0 40 BDAB CC(C)CC1(C(=O)Nc2nncn2C)CCC1 97379434 FFOJVDCVQRKSQM-UHFFFAOYSA-N 236.319 1.970 0 40 BDAB CC(C)[C@H](C[C@@H]1CCCCN1)OC1COC1 96530070 ABEUXFLSJOQJDM-AAEUAGOBSA-N 227.348 1.959 0 40 BDAB NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 96288855 BCAAGTGJDOJXIN-UHFFFAOYSA-N 230.676 1.694 0 40 BDAB O=S(=O)(C1CCCCC1)C1CCNCC1 95908526 ZGKQYPOVVAFHEB-UHFFFAOYSA-N 231.361 1.486 0 40 BDAB COCCN(CCCN)Cc1cccs1 96523780 UCEAOXVYNOVRIZ-UHFFFAOYSA-N 228.361 1.545 0 40 BDAB CC(C)Cn1nccc1CNCCCN(C)C 256050413 DYGXHNUKHQHIML-UHFFFAOYSA-N 238.379 1.580 0 40 BDAB NN[C@@H]1CCCc2nc(C(F)F)ccc21 252487692 HZUONKWFEHMVDU-MRVPVSSYSA-N 213.231 1.860 0 40 BDAB COc1ccc(C)cc1OCCNC(C)=O 144326297 DWPRXZHOYWNQFB-UHFFFAOYSA-N 223.272 1.519 0 40 BDAB c1cc(=N[C@H]2CCOC2)c(C2CC2)c[nH]1 872491682 ZRWPWQWTLUHNAI-JTQLQIEISA-N 204.273 1.582 0 40 BDAB COC(=O)[C@H](C)Nc1cc(C)ccc1OC 44870455 VJBQSAXVZMSYCM-VIFPVBQESA-N 223.272 1.977 0 40 BDAB CC[C@H]1CCCCCN1C[C@H](O)COC 96417913 ZQXZBHQSOXCHBC-RYUDHWBXSA-N 215.337 1.648 0 40 BDAB COC(=O)c1cn(C)nc1-c1ccccn1 409441170 XBRBWSXTDUBEDA-UHFFFAOYSA-N 217.228 1.269 0 40 BDAB CC[C@@](C)(CCO)NC(=O)c1cscn1 97047566 ZNESUMARKUSLKY-JTQLQIEISA-N 228.317 1.424 0 40 BDAB N[C@H](CC(=O)N1CCCC1)c1ccccc1 19475239 DEGFZOOSPLABMU-GFCCVEGCSA-N 218.300 1.699 0 40 BDAB O=C(c1cccnc1O)N1Cc2ccccc2C1 106027407 KOLLLBGHVFMRDD-UHFFFAOYSA-N 240.262 1.943 0 40 BDAB Cn1cncc1C(=O)N1Cc2ccccc2C1 334760259 MHLJTUNSYOTZTR-UHFFFAOYSA-N 227.267 1.576 0 40 BDAB CCCN1C(=O)COc2ccc(N)cc21 11757436 FLKCUBJJJCHYGM-UHFFFAOYSA-N 206.245 1.404 0 40 BDAB CCOC(=O)CC(=O)Nc1cc(C)cc(C)n1 13282965 MUBBEHQQSQLPIE-UHFFFAOYSA-N 236.271 1.590 0 40 BDAB COc1ccc(C(=O)Nc2ccc(N)cn2)cc1 13483144 GMJAOXPUBZZJNV-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB C/C=C\CC1(CCC)C(=O)NC(=O)NC1=O 16926618 MRJSFBRUKFUDRO-HYXAFXHYSA-N 224.260 1.105 0 40 BDAB COc1ccc(F)cc1[C@H](NN)C(F)(F)F 161797708 LVHCRQAZYUWOLI-QMMMGPOBSA-N 238.184 1.901 0 40 BDAB CCC(=O)N1CCN(CCc2ccccn2)CC1 20897291 NXNRKTJBVLFWDU-UHFFFAOYSA-N 247.342 1.178 0 40 BDAB O=C(C[C@@H]1CCOC1)Nc1ccc(C(=O)O)cc1 347001040 VMNNQKOAESANPL-VIFPVBQESA-N 249.266 1.750 0 40 BDAB CC(C)(C)NC(=O)N1CCC[C@@]1(C)CO 95946289 INBZVDWUIKZBOZ-NSHDSACASA-N 214.309 1.341 0 40 BDAB CC1=N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 5767791 DEAAKPHRJVNJBN-NSHDSACASA-N 228.251 1.986 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)c1ccncc1 28218811 LZXPMWAPEGWALZ-UHFFFAOYSA-N 244.298 1.396 0 40 BDAB c1ccc(-c2nnc(N3CCNCC3)o2)cc1 20270624 DLKXBVQIVNNERM-UHFFFAOYSA-N 230.271 1.146 0 40 BDAB in-vitro Cc1noc(COc2ccc(C(=O)O)cc2)n1 20253489 JKKJMIJFMZNRCM-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB O=C(NC[C@H]1CCCO1)Nc1cccnc1 40474199 QKLJHSIRVQTTND-SNVBAGLBSA-N 221.260 1.382 0 40 BDAB O=C(O)c1ncccc1OCC1CCOCC1 52171051 VBCGTBSHZCFQEP-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB c1cn2cc(CN3CCOCC3)nc2s1 21601400 RXPYDTJYUPCOEK-UHFFFAOYSA-N 223.301 1.228 0 40 BDAB CCOCCC(=O)OCC[C@@H](C)OC 1711246 RSTAAVAGFMHTMS-SECBINFHSA-N 204.266 1.381 0 40 BDAB C[C@@H](O)c1c(O)ccc2ccc(=O)oc12 83169 GNGFNSLFVIRABT-ZCFIWIBFSA-N 206.197 1.552 0 40 BDAB O=S(=O)(c1ccccc1)[C@@H]1CCCCO1 120555 ZWVRLRYLOVJRIO-LLVKDONJSA-N 226.297 1.987 0 40 BDAB COc1cc(NC(=O)c2cc(C)on2)ncn1 77198947 XBHXTVGCEPIEDW-UHFFFAOYSA-N 234.215 1.034 0 40 BDAB Cc1cc(=O)[nH]c2nn(CC(F)F)c(C)c12 12397835 RJSNTGDLQWPYFA-UHFFFAOYSA-N 227.214 1.607 0 40 BDAB CC(=O)OCCOCc1ccc2c(c1)OCO2 1566522 CVBKYLIXTULLOD-UHFFFAOYSA-N 238.239 1.495 0 40 BDAB CCNc1ncnc2c1cnn2[C@H]1CCCCO1 1676902 WDOJJFOXOFILPK-SNVBAGLBSA-N 247.302 1.957 0 40 BDAB Cc1ccc(C(=O)N2CCCCC2)c[n+]1C 1704383 PRWWWAUPMXEKHL-UHFFFAOYSA-N 219.308 1.446 0 40 BDAB CN1CN(c2ccccc2)C2(CCNCC2)C1=O 1707760 IGPACMIJADAUNA-UHFFFAOYSA-N 245.326 1.045 0 40 BDAB Cc1nc(N)sc1I 79276894 TUDBFJSDYWCXHY-UHFFFAOYSA-N 240.069 1.638 0 40 BDAB CC(=O)Nn1c(=S)[nH]c2ccccc2c1=O 6296222 PYJRRTIQDZADOK-UHFFFAOYSA-N 235.268 1.149 0 40 BDAB O=Cc1cccn1-c1ccc(O)c(C(=O)O)c1 8701969 POSJCBOPJWKUAY-UHFFFAOYSA-N 231.207 1.694 0 40 BDAB C[C@@H]1CCC(=O)[C@H]1NC(=O)OC(C)(C)C 8699892 FFYYOUIUVZSYIJ-APPZFPTMSA-N 213.277 1.879 0 40 BDAB Cc1nc(Nc2ccccc2)[nH]c(=O)c1CCO 9939326 WZTRSKIMDNKDDS-UHFFFAOYSA-N 245.282 1.357 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1cccc(C(N)=O)c1 25333164 MUWOWRKFHWTQLI-KCJUWKMLSA-N 232.283 1.058 0 40 BDAB NCC1(c2ccc3c(c2)OCO3)CCOCC1 34940527 CHEZMMVHADBLRW-UHFFFAOYSA-N 235.283 1.422 0 40 BDAB in-vitro CC[C@@H](O)CN[C@H](C)[C@@H]1COc2ccccc21 97112612 ALQNMMYHBBMSAF-WZRBSPASSA-N 235.327 1.912 0 40 BDAB Nc1nc(N2CCCCC2)[nH]c(=S)n1 20160644 MSJMSRLREACDJP-UHFFFAOYSA-N 211.294 1.107 0 40 BDAB NC[C@H]1CCCCN1C(=O)c1ccc(F)cc1 44541600 IODCAZGGWIKBBA-GFCCVEGCSA-N 236.290 1.779 0 40 BDAB Cc1ccsc1C(=O)N1CC[C@H](C(=O)O)C1 62117489 JVYYUABDMRQNDL-QMMMGPOBSA-N 239.296 1.603 0 40 BDAB COC(=O)c1ccc2oc(=O)cc(C)c2c1O 104143192 XMYXJXJVTFASAZ-UHFFFAOYSA-N 234.207 1.594 0 40 BDAB CCn1nnc2cc(C(=O)N3CCCC3)ccc21 44866919 APOFTWTYPMZSAL-UHFFFAOYSA-N 244.298 1.687 0 40 BDAB CC(C)COC(=O)C[C@H]1C=CS(=O)(=O)C1 58465775 RZUKZKGHEDZMNQ-SECBINFHSA-N 232.301 1.134 0 40 BDAB O=C(Nc1ccccc1F)N1CCC[C@@H](O)C1 24894725 SSZIOMYNIRICEY-SECBINFHSA-N 238.262 1.814 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)C1CCCC1 36392254 HMDAECPQPLZENJ-SNVBAGLBSA-N 221.304 1.578 0 40 BDAB O=C(CNC(=O)C1CCC1)OCc1ccccc1 28700980 AFLBYLRWIOTMFX-UHFFFAOYSA-N 247.294 1.646 0 40 BDAB CC(=O)N1CCN(c2cccc(C(=O)O)c2)CC1 2457209 GSXWOBXTCGEMEZ-UHFFFAOYSA-N 248.282 1.053 0 40 BDAB Cc1nc2ccccc2nc1N1CCC(O)CC1 12869798 PBNZQTWWAXRYRI-UHFFFAOYSA-N 243.310 1.899 0 40 BDAB CCOC(=O)[C@H]1CCCN(C[C@@H]2CCCO2)C1 48580809 GWYHGMXRVCSETJ-RYUDHWBXSA-N 241.331 1.441 0 40 BDAB Cc1cc(C(=O)NCc2cccc(F)c2)[nH]n1 48622524 RAKFZONCYIFSCG-UHFFFAOYSA-N 233.246 1.787 0 40 BDAB CC(=O)NCc1nc(-c2ccccc2)c[nH]1 38212806 NEUSBRLWSILDMR-UHFFFAOYSA-N 215.256 1.713 0 40 BDAB CCOC(=O)[C@H](F)C(=O)C(F)(F)F 117055021 JQGQFCBRPKXRHM-GSVOUGTGSA-N 202.103 1.019 0 40 BDAB O=C(O)c1c(O)cnc2c(F)cccc12 87109971 IVDHARKWLBZWCS-UHFFFAOYSA-N 207.160 1.778 0 40 BDAB C[C@H]1CCCN([C@H]2CN3CCC2CC3)C1 19359587 MDRYBUFXERNVDE-AAEUAGOBSA-N 208.349 1.813 0 40 BDAB Sc1nnc([C@H]2COc3ccccc3O2)[nH]1 13556315 WDUGNJIRKJHDNF-MRVPVSSYSA-N 235.268 1.606 0 40 BDAB in-vitro O=C1CC/[N+](=C\C=C\c2ccccc2)N1 5278466 ZDWUFNDKQGRCKA-CEOICYJGSA-O 201.249 1.218 0 40 BDAB COCCNCc1cnc(NC(C)C)nc1 62717629 BALBGVVZNRQHDB-UHFFFAOYSA-N 224.308 1.033 0 40 BDAB Cc1ccc(C(=O)NCCCO)cc1C 19780775 YZTKLYQGNOCUMC-UHFFFAOYSA-N 207.273 1.416 0 40 BDAB CC(C)=CCC[C@](C)(O)c1cc(C(N)=O)no1 15081344 XQPJDLQAIJUQAS-LBPRGKRZSA-N 238.287 1.727 0 40 BDAB Nc1nc2nonc2nc1NCc1ccccc1 4901446 KMELLGLEROWGOV-UHFFFAOYSA-N 242.242 1.207 0 40 BDAB CCN(CC)C(=O)c1c(C=O)cccc1OC 15217462 RRJAYDOIDXXAQT-UHFFFAOYSA-N 235.283 1.990 0 40 BDAB CC(C)(C)C[C@H](CO)NC1CCOCC1 90589766 DHDWSHWTOMSSLL-LLVKDONJSA-N 215.337 1.552 0 40 BDAB Cc1ccc(/C=C2/C(=O)NC(=O)N2C)o1 16957963 OXVXNVSZHHRKCV-YVMONPNESA-N 206.201 1.111 0 40 BDAB Cc1cc(C)n(CCC(=O)NC(C)(C)C)n1 69438467 DYRJEJXKGFEZRX-UHFFFAOYSA-N 223.320 1.805 0 40 BDAB COc1ccc([C@](C)(O)[C@@H]2CCCN2)cc1 69842456 XAJLILFYLVEXSH-STQMWFEESA-N 221.300 1.655 0 40 BDAB in-vitro COc1cccc(OC[C@@H]2CCCN2)c1 20221595 OYCRGQUKCYUSFQ-JTQLQIEISA-N 207.273 1.826 0 40 BDAB COc1ccc(C(=O)N2CCN[C@@H](C)C2)cc1 62617025 IRPFQZBRAVUSCK-JTQLQIEISA-N 234.299 1.129 0 40 BDAB CCN1CCc2cc3c(cc2C1)OCO3 1703995 RSIQYFKRVPDZOJ-UHFFFAOYSA-N 205.257 1.793 0 40 BDAB biogenic COC(=O)C[C@H]1NCCc2ccccc21 34180732 ZYKBDGYQTKXXTM-LLVKDONJSA-N 205.257 1.437 0 40 BDAB COC(=O)/C=C/c1c(OC)cccc1OC 39119597 PQLQSEUZCLHNEE-BQYQJAHWSA-N 222.240 1.890 0 40 BDAB O=C(CCCn1cccc1)NCCc1cnc[nH]1 524732249 VMIKDLXWPAQDAW-UHFFFAOYSA-N 246.314 1.350 0 40 BDAB biogenic CNC[C@@H](N)Cc1c[nH]c2ccccc12 35225629 HNXYRQIWABISIU-JTQLQIEISA-N 203.289 1.257 0 40 BDAB Cn1ccnc1CN1CCC[C@H]1c1cc[nH]n1 72187695 LPDBHIPVMJNYAT-NSHDSACASA-N 231.303 1.480 0 40 BDAB CC(C)(C)N1CCC[C@](C)(C(=O)O)S1(=O)=O 1535641902 POPBOQMJICJEBP-SNVBAGLBSA-N 249.332 1.054 0 40 BDAB Cc1cc(N2CC[C@@H](c3n[nH]cc3C)C2)ncn1 72381863 SLOKPYSBEJYHJA-LLVKDONJSA-N 243.314 1.810 0 40 BDAB CC(=O)N1CCC[C@H]1c1c[nH]c(=O)cc1C 72218133 UBEXCVFNSUMWPQ-NSHDSACASA-N 220.272 1.367 0 40 BDAB NC[C@H](N1CCCCCC1)C(F)(F)F 37169446 MYKSZFDBHAKLSD-QMMMGPOBSA-N 210.243 1.752 0 40 BDAB CN1C(=O)[C@H](N)[C@H]1c1cccc(Cl)c1 72228280 QDRNLGISBRNDKC-RKDXNWHRSA-N 210.664 1.180 0 40 BDAB C[C@@H](NC(=O)/C=C/c1cccc(F)c1)C(=O)O 37410071 CONHJPGDRKAOQL-HQZHTGGTSA-N 237.230 1.428 0 40 BDAB C[C@H](c1nccs1)N(CC(=O)O)C1CC1 79421943 QJUVLUUNSHTPKO-SSDOTTSWSA-N 226.301 1.753 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](CO)C1 72267105 JOKNUZASZUDOEI-RKDXNWHRSA-N 233.283 1.574 0 40 BDAB CC[C@H](N)c1ccc(N2CCOCC2)nc1C 72224603 MYYFDTZXXMPOKV-LBPRGKRZSA-N 235.331 1.636 0 40 BDAB CCOC(=O)c1c[nH]c(=O)c(Cl)c1Cl 225739846 LAISYMFISUGCTI-UHFFFAOYSA-N 236.054 1.858 0 40 BDAB CCc1cc(N2CCOCC2=O)ccc1C=O 228944764 FGENZLRAYCODJD-UHFFFAOYSA-N 233.267 1.425 0 40 BDAB Nc1cc(C(=O)O)nn1-c1ccc(F)cc1 49818076 FVMUQICGAFPBGY-UHFFFAOYSA-N 221.191 1.292 0 40 BDAB c1cc(CN2CCOCC2)n(C2CC2)c1 225309637 LKJXZKOQISDFLP-UHFFFAOYSA-N 206.289 1.655 0 40 BDAB CCOC(=O)c1c(=O)[nH]cc2ccccc12 226065776 JUEHCZZDTZEXGD-UHFFFAOYSA-N 217.224 1.705 0 40 BDAB C[C@H]1CN(CCCCCF)CCN1CCO 225469431 ZTIMNGDOWSAQBY-LBPRGKRZSA-N 232.343 1.125 0 40 BDAB CCOc1cc(N2CCC(CO)CC2)ncn1 83321038 PMISWGCFYVFCEW-UHFFFAOYSA-N 237.303 1.084 0 40 BDAB C[C@]1(N)CCCN(Cc2ccccc2)C1 82380028 WVCJHFSAQOVXDK-ZDUSSCGKSA-N 204.317 2.000 0 40 BDAB COCCNCc1ccc(CC(C)C)n1C 226020127 NKUWXNYBJMCOHI-UHFFFAOYSA-N 224.348 1.960 0 40 BDAB CCN1Cc2c(Cn3cccc3)nn(C)c2C1 96084473 XDMXTKVWXFLSQY-UHFFFAOYSA-N 230.315 1.605 0 40 BDAB Cc1cc(N2CCC[C@H](C(=O)O)C2)[nH]n1 96517171 PDZMDGKKMWWZOZ-QMMMGPOBSA-N 209.249 1.019 0 40 BDAB C[C@@H]1CCC[C@H](C(=O)NCc2cccc(=O)[nH]2)C1 95992222 YNPYQZVVURVQQJ-MNOVXSKESA-N 248.326 1.817 0 40 BDAB Cc1cccc(N2CC[C@H](OCC(=O)O)C2)c1 96528343 FJJUWTVXVBMVHU-LBPRGKRZSA-N 235.283 1.675 0 40 BDAB O=C(c1cccc(Cl)n1)N1CCCC1 51072517 VAVUXLLJDSQEEP-UHFFFAOYSA-N 210.664 1.971 0 40 BDAB Cc1nsc(C(=O)NCCc2ccccc2)n1 96026100 YJDQGJOTAYQFEF-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)C1=CCCCO1 95441380 WFBRGHDYHLEJNQ-VHSXEESVSA-N 225.288 1.100 0 40 BDAB NN[C@H]1CCCN(Cc2ccccc2)CC1 95095447 TZTSYQMTSZFAKV-ZDUSSCGKSA-N 219.332 1.504 0 40 BDAB CCc1noc(CC)c1C(=O)CC(=O)OC 257271002 MWLKNZWTPKAZEB-UHFFFAOYSA-N 225.244 1.545 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@]12CNC[C@@H]1C2 299803644 KCCCNTHRERPOCU-GZMMTYOYSA-N 212.293 1.215 0 40 BDAB c1csc(O[C@@H]2CN3CCC2CC3)n1 585652032 UWTQOLOLPFXQGO-SECBINFHSA-N 210.302 1.616 0 40 BDAB CSCc1nnc(SCCN(C)C)o1 69420997 AFDJNQRAKJUPLA-UHFFFAOYSA-N 233.362 1.586 0 40 BDAB Cc1cnc2cnc(Br)cn12 694940079 DYKLTHFGLYODIR-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO 169048085 QPKDVXVYTMLWCA-NXEZZACHSA-N 245.319 1.251 0 40 BDAB Cc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1 41302980 RJBNBQDIQCAYOP-ZDUSSCGKSA-N 249.310 1.323 0 40 BDAB CCCc1nc(CN[C@@H](C)[C@@H]2CCOC2)no1 195567067 BOETUEIXFUMWFH-VHSXEESVSA-N 239.319 1.537 0 40 BDAB CCCC[C@H](N)C(=O)N1CCO[C@H](CCC)C1 195554876 VCSCHZWKMCYFOK-NEPJUHHUSA-N 242.363 1.531 0 40 BDAB COc1ccc2c(c1)C=C([N+](=O)[O-])CO2 196807593 JSEAVEVSSXGINF-UHFFFAOYSA-N 207.185 1.705 0 40 BDAB in-vitro COCC[C@@](C)(O)CNC(=O)c1cccs1 174920285 AADMFVMOWFRCSH-LLVKDONJSA-N 243.328 1.265 0 40 BDAB Cc1cc(F)ccc1CCNS(C)(=O)=O 88522471 GMQCPYDSGFDOLB-UHFFFAOYSA-N 231.292 1.226 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2NC[C@@]2(C)C1 238211017 MAAKDBFEHVWWNI-KCJUWKMLSA-N 212.293 1.215 0 40 BDAB CCn1nccc1COCCCC(=O)O 12398872 AMSUCNLNYRHYOP-UHFFFAOYSA-N 212.249 1.284 0 40 BDAB COC(=O)c1c(Cl)c(C)nc2cc(C)nn12 13645267 JONFCCRNGLNWKW-UHFFFAOYSA-N 239.662 1.786 0 40 BDAB Cc1nnnn1/C(=C/c1ccc(F)cc1)C(=O)O 14113228 PNZJOOFYNBPDNM-UXBLZVDNSA-N 248.217 1.203 0 40 BDAB Nc1ccccc1-n1c(=O)[nH]c2cccnc21 6061974 VNLCBIPRGVSJNH-UHFFFAOYSA-N 226.239 1.296 0 40 BDAB CC(=O)Nc1ccc(CNC[C@H]2CCCO2)cc1 19963431 ADPDTVZIQBQOJL-CQSZACIVSA-N 248.326 1.914 0 40 BDAB Cc1ccc(CNC[C@@H]2CCCO2)n1C 226018929 AMWILLIDXZFEEK-LBPRGKRZSA-N 208.305 1.602 0 40 BDAB Nc1nccnc1C(=O)N1CCc2ccccc21 22737616 SHRXEZONZUXURN-UHFFFAOYSA-N 240.266 1.262 0 40 BDAB c1cn2nc(O[C@H]3CCSC3)ccc2n1 585651428 MFJVBNQYYWJENF-QMMMGPOBSA-N 221.285 1.614 0 40 BDAB O=C(OC[C@H]1CCC=CO1)[C@H]1CCC=CO1 394875 OPRHFGGPAJOHSF-GHMZBOCLSA-N 224.256 1.915 0 40 BDAB in-vitro COc1ccc(CCC[C@@H](N)C(=O)O)cc1 13354763 FCSJBORCTWILJP-LLVKDONJSA-N 223.272 1.430 0 40 BDAB Cc1n[nH]c(C)c1CNCc1nccs1 40451579 MDWVHJQIDZEIAM-UHFFFAOYSA-N 222.317 1.773 0 40 BDAB Cc1c([C@H](C)NC(=O)c2ccco2)cnn1C 40087266 POSCFYNBETYYAA-QMMMGPOBSA-N 233.271 1.813 0 40 BDAB CC[C@@H]1CCCCN1C(=O)Cn1ccnc1 40477628 HBHWJGUSGSCJOI-LLVKDONJSA-N 221.304 1.674 0 40 BDAB Cc1cnc2c(S(N)(=O)=O)cccc2c1 20283272 PDWRLDLLPHKBOS-UHFFFAOYSA-N 222.269 1.191 0 40 BDAB in-vitro C=CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1 100703281 STULNUIJTTWYTM-UHFFFAOYSA-N 225.312 1.656 0 40 BDAB COCC(=O)Nc1ccccc1N(C)C 33121952 KYPDPBOIHARBGJ-UHFFFAOYSA-N 208.261 1.338 0 40 BDAB C[C@H]1C[C@H]1NC(=O)Cc1cccc(N)c1 52923716 PQHZXCJKPHAVTG-GZMMTYOYSA-N 204.273 1.336 0 40 BDAB COc1cccc(NC(=O)COC(C)=O)c1 115930 XFSQCIPNOPHRGL-UHFFFAOYSA-N 223.228 1.197 0 40 BDAB CCOc1cc(=O)[nH]c2ccc(OC)cc12 2706756 MHUSDWGQJMMQHJ-UHFFFAOYSA-N 219.240 1.935 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)Nc1cccnc1 46885718 UZFHGPJTUMTOEH-JTQLQIEISA-N 245.286 1.488 0 40 BDAB COc1cc(C(=O)N2CC2)cc(OC)c1OC 1755431 ZVUQWHQTSBXQFP-UHFFFAOYSA-N 237.255 1.168 0 40 BDAB Cc1c(C)[n+]([O-])c(-c2cccs2)c(C)[n+]1[O-] 1820180 MKJAMNAEDNXPSA-UHFFFAOYSA-N 236.296 1.607 0 40 BDAB Nc1cnccc1NC[C@H](O)c1ccccc1 2017282 BTBAJOKMSMQTKI-ZDUSSCGKSA-N 229.283 1.809 0 40 BDAB CSCc1cc(N2CCOCC2)nc(C)n1 3105279 JMVIGGXUZQOWOD-UHFFFAOYSA-N 239.344 1.485 0 40 BDAB COC(=O)N1c2ccccc2[C@H](O)[C@@H]1OC 6403227 XJWDYUQBQWICHF-UWVGGRQHSA-N 223.228 1.279 0 40 BDAB CCn1c(S[C@H](C)C(N)=O)nnc1C1CC1 8249211 BHZDFKLJGLXNJZ-ZCFIWIBFSA-N 240.332 1.141 0 40 BDAB COc1ccc(NC(=O)CN2CCCC2)c(N)c1 8703626 JADGIKZDJYGBHY-UHFFFAOYSA-N 249.314 1.312 0 40 BDAB Cc1ccc(-n2cc(CO)nn2)cc1F 52221271 OSKUDTIOPBAFPZ-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB Nc1nc(=S)[nH]cc1C(=O)Nc1ccccc1 57478013 TZSUZBPNVYYKML-UHFFFAOYSA-N 246.295 1.974 0 40 BDAB Nc1nonc1-c1nc(-c2ccc(F)cc2)no1 55163561 GAFXOBXSQYKEIU-UHFFFAOYSA-N 247.189 1.508 0 40 BDAB C[C@@H]1CCCCN1S(=O)(=O)NC1CCCC1 27937181 MBRWVCWSZKEMGU-SNVBAGLBSA-N 246.376 1.638 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@@H]2O 108624845 OUJMBGMVGVPNDF-AUTRQRHGSA-N 211.305 1.262 0 40 BDAB O=c1cc(-c2cccnc2)[nH]c(=S)[nH]1 26420762 NYXRBRUQEKMUNM-UHFFFAOYSA-N 205.242 1.494 0 40 BDAB COc1ccnc(OC2CCNCC2)c1 95483683 CNJMSPHNEVWNSF-UHFFFAOYSA-N 208.261 1.221 0 40 BDAB CCC12CN3CC(C)(CN(C1)C31CCCC1)C2=O 19329234 BTOIREXKMXHNDM-UHFFFAOYSA-N 248.370 1.873 0 40 BDAB C[C@H](O)C[C@H](C)CNC(=O)Nc1ccccn1 95400072 RYZHHNHETXDZNM-UWVGGRQHSA-N 237.303 1.610 0 40 BDAB CN1C(=O)N[C@@](C)(c2ccc(F)c(F)c2)C1=O 48988623 FNQLQWPGMZQCGZ-NSHDSACASA-N 240.209 1.362 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@@H]1CCCCN1 19411038 DCHRCMONPYHVGY-MNOVXSKESA-N 210.321 1.530 0 40 BDAB Nc1nc(SCC(=O)c2cccs2)n[nH]1 13683812 HGVUDXKJUIDLQD-UHFFFAOYSA-N 240.313 1.423 0 40 BDAB C[C@@H](F)C(=O)Oc1ccc([N+](=O)[O-])cc1 6035979 PWHWEEINSXYFAE-ZCFIWIBFSA-N 213.164 1.858 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cnccn2)C1 13956061 KNCVXWYAKAKSSA-NXEZZACHSA-N 219.288 1.595 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1O)c1cccc(F)c1 6321584 AOCOGSOKPSLRBO-GHMZBOCLSA-N 223.247 1.469 0 40 BDAB CN(C)Cc1c[nH]c2cccc(C(=O)O)c12 19702822 LYVWFUWRAYFFHE-UHFFFAOYSA-N 218.256 1.928 0 40 BDAB O=c1c2ccccc2[nH]c(=S)n1-c1nc[nH]n1 6590879 WSDBZJYXJRENKM-UHFFFAOYSA-N 245.267 1.166 0 40 BDAB in-vitro Sc1nnnn1-c1cccc(Cl)c1 5731022 UNIAYRLZLPUWAB-UHFFFAOYSA-N 212.665 1.604 0 40 BDAB in-vitro Cc1ccc(C)c([C@H](O)CN2CC[C@H](O)C2)c1 96483866 HPMCEZYFHSLZSP-GXTWGEPZSA-N 235.327 1.403 0 40 BDAB COCCN1CCC[C@H]1Cn1nc(C)cc1C 71876071 CVIMSQMOXCUULO-ZDUSSCGKSA-N 237.347 1.611 0 40 BDAB C/C=C/COC(=O)[C@H]1CCCN1C(=O)OC 70006610 SCPXKOLFRZZVGG-CDAZIORVSA-N 227.260 1.337 0 40 BDAB COc1ccnc(N[C@H](C)Cn2cc(C)cn2)n1 69876543 BAVARCPXHQBNKU-SNVBAGLBSA-N 247.302 1.491 0 40 BDAB O=Cc1ncc(F)cc1Br 95628680 NKZPLWGIXFEYFE-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB CNc1cnc(Cl)cc1C(=O)OC 98181211 FVWREPUJGGHYNA-UHFFFAOYSA-N 200.625 1.563 0 40 BDAB in-vitro Cc1noc(C)c1CNC(=O)C1CCOCC1 95955203 RQZVODNGUASXFD-UHFFFAOYSA-N 238.287 1.334 0 40 BDAB CCCCCN1CCO[C@@H](c2noc(C)n2)C1 95960179 XNUITNHEDDWRTA-LLVKDONJSA-N 239.319 1.942 0 40 BDAB CN(C)Cc1nn(C)c(N)c1-c1ccc(F)cc1 26511952 CNTCEMBQPUSJRV-UHFFFAOYSA-N 248.305 1.870 0 40 BDAB CC[C@](C)(NC[C@H]1CCCO1)C(=O)OC 30769419 ODBGTFLZFHGRPX-KOLCDFICSA-N 215.293 1.097 0 40 BDAB CCCN(C)C[C@@H](N)Cc1ccccc1 37098580 HCZKBZPJMAJMJM-ZDUSSCGKSA-N 206.333 1.898 0 40 BDAB CCCCCC(=O)NC1CCC(N)CC1 36880325 YDPGMFJWUWNLCM-UHFFFAOYSA-N 212.337 1.953 0 40 BDAB Cc1nc2c(Br)cc(F)cn2n1 953063160 OFHCCOJTAXEIJL-UHFFFAOYSA-N 230.040 1.939 0 40 BDAB CC(C)[C@H](NC(N)=O)C(=O)Nc1ccccc1 32975868 XYIAYSNMRQLOMG-JTQLQIEISA-N 235.287 1.318 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1[C@@H]2N 71373452 KBFKGKCNVPZMHL-IWSPIJDZSA-N 212.293 1.343 0 40 BDAB c1cnc(N2CCC[C@@H](c3cc[nH]n3)C2)nc1 72357234 RPUJYGOAWKBUNO-SNVBAGLBSA-N 229.287 1.584 0 40 BDAB CCN1CCOC[C@H]1CNCc1ccccc1 217465208 UCTQYSKORMBIOG-CQSZACIVSA-N 234.343 1.497 0 40 BDAB C[C@@H]1CCC[C@H](N(C)C(=O)CCC(=O)O)C1 42493076 OFEPNAXSSOBLLJ-ZJUUUORDSA-N 227.304 1.888 0 40 BDAB Cc1nn(-c2cccc(Cl)c2)nc1N 89262523 HBCQIZLPIXKJNQ-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB C[C@H](O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 82968245 OBQVQGZTFXIGLW-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB S=C(NCc1cccnc1)Nc1ncccn1 225176949 XUPBASRWIQCXOD-UHFFFAOYSA-N 245.311 1.358 0 40 BDAB Cc1nnc([C@@H](C)NC(=O)c2cccs2)o1 531590742 KTTPIOGULCTROP-ZCFIWIBFSA-N 237.284 1.931 0 40 BDAB O=C(O)Cc1csc(Nc2cccnc2)n1 48981001 ILMMJYVRONVHRV-UHFFFAOYSA-N 235.268 1.909 0 40 BDAB CS(=O)(=O)N[C@H]1CCc2cc(F)ccc21 49336501 IUNRGFZKOLENCV-JTQLQIEISA-N 229.276 1.362 0 40 BDAB NCCc1cc(Br)ccn1 83283677 UINYVOMZFGIYLP-UHFFFAOYSA-N 201.067 1.345 0 40 BDAB in-vitro Cc1cccc2[nH]c(=N[C@H]3CNC(=O)C3)sc12 334142582 OFIIPNPANITQBT-MRVPVSSYSA-N 247.323 1.327 0 40 BDAB CCNC(=O)N[C@@H]1CCO[C@]2(CCSC2)C1 95426031 QBSWZOXPFKJZMY-MWLCHTKSSA-N 244.360 1.360 0 40 BDAB CCC(CC)(CCO)CNC(=O)c1ccon1 96475854 KTFJTDBEWJIJEK-UHFFFAOYSA-N 240.303 1.593 0 40 BDAB CCN1CCN(C(=O)[C@H](C)c2ccccc2)CC1 96026198 JMEAUEAWJGNDRF-CYBMUJFWSA-N 246.354 1.954 0 40 BDAB C[C@@H](c1ccccn1)N1CCC[C@@H](O)C1 95089039 IKDJNGOSFJDSOY-WDEREUQCSA-N 206.289 1.599 0 40 BDAB COC(=O)c1cc(Cl)c(Cl)nc1C=O 96511177 RETUBEHNGXYSAQ-UHFFFAOYSA-N 234.038 1.988 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@@H]2CC[C@@H]21 256028023 OMSWDVUVAPCTPE-BDAKNGLRSA-N 225.288 1.975 0 40 BDAB Fc1ccc2c(c1)ncn2CCN1CCNCC1 618254340 YIUSCUMVKNUKOK-UHFFFAOYSA-N 248.305 1.081 0 40 BDAB CC(=O)OCC(=O)c1ccc(N(C)C)cc1 382676981 WDWYGORTZBTSGR-UHFFFAOYSA-N 221.256 1.498 0 40 BDAB CN1CC[C@@H](Nc2cc(F)cc(F)c2)C1=O 70582880 ZYKJMIDYCMGBSI-SNVBAGLBSA-N 226.226 1.607 0 40 BDAB COc1ccccc1CNC(=O)c1cc(C)n[nH]1 54057920 FSCXPDYRXNHCIY-UHFFFAOYSA-N 245.282 1.657 0 40 BDAB C=CC(=O)N1CCO[C@H](c2ccccc2)C1 37832784 XPMNXKXQUOOADM-LBPRGKRZSA-N 217.268 1.773 0 40 BDAB C1CC(c2noc(C3CCNCC3)n2)C1 83120049 BKSWETRZHFIDLH-UHFFFAOYSA-N 207.277 1.804 0 40 BDAB in-vitro CCCCNC(=O)c1ccc2c(c1)nnn2C 84744605 OTXLBTXVVUYRHI-UHFFFAOYSA-N 232.287 1.498 0 40 BDAB N[C@@H]1[C@H]2CC[C@@H]1Cc1ccc(O)cc1C2 39374911 JUTSTHKGWLUHLG-NRUUGDAUSA-N 203.285 1.844 0 40 BDAB COC[C@H](C)C(=O)Nc1ccc(CCO)cc1 95417564 IHKQMUIFOHUDBF-JTQLQIEISA-N 237.299 1.442 0 40 BDAB Cc1cc(-c2nc([C@H]3CCCCCN3)no2)n[nH]1 96001547 UOXJJMYVHULPIO-SECBINFHSA-N 247.302 1.973 0 40 BDAB COc1ccccc1C[C@@]1(O)CCNC[C@@H]1C 169230541 SFBYPLXOKVUBEZ-FZMZJTMJSA-N 235.327 1.598 0 40 BDAB N[C@H]1C(=O)Nc2cc(Br)ccc21 19412201 LITSJFHQYPBQDX-SSDOTTSWSA-N 227.061 1.401 0 40 BDAB NCCNc1ccc(Br)cc1 20232196 CEMXHWWEYABJLX-UHFFFAOYSA-N 215.094 1.820 0 40 BDAB COc1cncc(N2CCC(F)(F)CC2)n1 1889057267 DSZGSACYLWSKRT-UHFFFAOYSA-N 229.230 1.721 0 40 BDAB COC(=O)[C@@H]1C=CCCN1C(=O)OC(C)(C)C 238327822 UCUNPJXWEUIKEF-VIFPVBQESA-N 241.287 1.725 0 40 BDAB COC(=O)c1ccnc(C(=O)OC(C)(C)C)c1 1542984499 CLGCVNVRKYTSOW-UHFFFAOYSA-N 237.255 1.824 0 40 BDAB Nc1ccc2c(c1)CCN2C(=O)C1CC1 11847722 RRYDFTDAOXGPBQ-UHFFFAOYSA-N 202.257 1.568 0 40 BDAB COCc1nnc(Br)s1 11920186 WLFHBDROTUDXEH-UHFFFAOYSA-N 209.068 1.447 0 40 BDAB COc1ccc(C(C)=O)cc1CNC(N)=S 12651024 SGEDGGYNBCVJTJ-UHFFFAOYSA-N 238.312 1.231 0 40 BDAB CCN(C(C)=O)[C@@H]1CCOC2(CCNCC2)C1 205703515 KJQRNCXFIBVENI-GFCCVEGCSA-N 240.347 1.156 0 40 BDAB c1cc(C[C@@H]2COC3(CCNCC3)C2)ccn1 205674849 MFOLIGOOXGWYAO-ZDUSSCGKSA-N 232.327 1.783 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(F)cc1C 3323218 CDGFFZRBMVPTNL-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB Cc1ccc(C)c(Nc2nnc(N)[nH]2)c1 225970093 YSQWKMGBPKGJQD-UHFFFAOYSA-N 203.249 1.747 0 40 BDAB Cc1ccc(NC(=O)Cn2cccn2)cc1F 12935375 XMHOUNHZCXIFIV-UHFFFAOYSA-N 233.246 1.969 0 40 BDAB CCc1nccn1CC1CN(c2nncs2)C1 2086881827 HOZSRCMPIQSPIX-UHFFFAOYSA-N 249.343 1.433 0 40 BDAB Oc1nc2c(O)ncnc2nc1-c1ccccc1 17948569 XDBOGXKPFLKXHY-UHFFFAOYSA-N 240.222 1.498 0 40 BDAB Nc1cccc(C(=O)Nc2ccccn2)c1 20193266 HWVCEQRVFSOTRS-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro COc1cccc(-c2ccnc3nncn23)c1 32094391 CLSCFLLMDUFLPV-UHFFFAOYSA-N 226.239 1.800 0 40 BDAB O=C(O)[C@@H](O)Cc1ccc(Cl)cc1 32009965 HWVHXAYPEXNZSZ-QMMMGPOBSA-N 200.621 1.328 0 40 BDAB COCCNC(=O)c1ccc(C(C)=O)s1 32780613 PZSIZZBXTOCIQU-UHFFFAOYSA-N 227.285 1.327 0 40 BDAB Cc1cc(C)cc(N2C(=O)CCC2=O)c1 41211639 OOLSLUHREGCXLL-UHFFFAOYSA-N 203.241 1.957 0 40 BDAB CCOC(=O)c1c[nH]c(-c2cccnc2)nc1=O 21982457 IQGUYCSJQIAQIW-UHFFFAOYSA-N 245.238 1.009 0 40 BDAB COCCCNCc1c[nH]nc1-c1cccnc1 37232462 JOVMPGNLILJCMN-UHFFFAOYSA-N 246.314 1.598 0 40 BDAB CN[C@@H]1CCCN(C(=O)Cc2ccccc2C)C1 53202218 KXFQKLKBVYLNFG-CQSZACIVSA-N 246.354 1.748 0 40 BDAB Nc1ccc(-n2ccc(C(F)(F)F)n2)nc1 12397751 PIQISWUIBQRGOY-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CNC(=O)OCn1cnc(Cl)c1Cl 1583056 TWJLEILAMWWIBL-UHFFFAOYSA-N 224.047 1.503 0 40 BDAB CCOC(=O)[C@]1(CC)C[C@@H](OCC)OC1=O 1752413 JLKUOALYCCVUMZ-KWQFWETISA-N 230.260 1.255 0 40 BDAB O=C1CSCC(=O)N1CCCc1ccccc1 3056496 MXRKUACSDNWBCX-UHFFFAOYSA-N 249.335 1.721 0 40 BDAB Cc1nc(NCc2ccco2)c2c[nH]nc2n1 4353369 JFTBZRLPFLOMHC-UHFFFAOYSA-N 229.243 1.866 0 40 BDAB CCOC(=O)[C@]12CC[C@@](C)([C@H](O)[C@@H]1O)C2(C)C 103707936 JXVPXLUKVOOAKQ-PSJXJDHFSA-N 242.315 1.098 0 40 BDAB Cc1ccc(S(=O)(=O)NCC2CC2)s1 24434089 YMCUFPXSMMEGRF-UHFFFAOYSA-N 231.342 1.745 0 40 BDAB CCCCOCCN1CCCN(C(C)=O)CC1 56268111 GXFMPQKKNJKENP-UHFFFAOYSA-N 242.363 1.357 0 40 BDAB Cc1cc(N2CCC(N)CC2)nc(C)n1 35548368 WZVIPIYHPMSOHK-UHFFFAOYSA-N 206.293 1.021 0 40 BDAB in-vitro COC[C@@H](C)NC(=O)c1cc(-c2ccco2)[nH]n1 12544726 MBUYDRYRVBLDTP-MRVPVSSYSA-N 249.270 1.434 0 40 BDAB CCC(C)(C)C(=O)N[C@@H](C)C(=O)N(C)C 84718811 JOMQENVVVVUPIY-QMMMGPOBSA-N 214.309 1.016 0 40 BDAB COc1cccc(CN[C@@H]2C=C[C@H](CO)C2)c1 95420685 LKCYYNHJDODCET-QWHCGFSZSA-N 233.311 1.722 0 40 BDAB C=C(OCC)c1c(N2CCCCC2)c(=O)c1=O 2154136 PLWUUCQGLSNBMA-UHFFFAOYSA-N 235.283 1.280 0 40 BDAB O=C1CNCCN1CCCc1ccccc1 51666513 UDRXVPCLITXTMG-UHFFFAOYSA-N 218.300 1.051 0 40 BDAB O=C(NCc1ccccc1F)c1cnns1 44972538 WPFBSQRJNHVNHV-UHFFFAOYSA-N 237.259 1.607 0 40 BDAB CCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1 57418913 DCAUNIBIBOKWOZ-LBPRGKRZSA-N 237.299 1.605 0 40 BDAB CCCNC(=O)CN1CCCC[C@H]1CC 58014310 VVVGYHUDMNUBRF-LLVKDONJSA-N 212.337 1.777 0 40 BDAB CC[C@H]1COCCN1C(=O)c1ccc(CN)cc1 36322213 RNRBTJUWPTUNSF-ZDUSSCGKSA-N 248.326 1.396 0 40 BDAB C1CCN([C@]23CNC[C@@]24CCC[C@@H]43)CC1 110748433 IWXSHYOAUPKULC-XQQFMLRXSA-N 206.333 1.614 0 40 BDAB Cn1[nH]c2c(cnc3c(F)ccc(F)c32)c1=O 64874876 PBDKMPCETVIKMK-UHFFFAOYSA-N 235.193 1.693 0 40 BDAB CCSc1nnc(C2CC2)n1CCC(N)=O 28910419 LCOSESWPDGUWHB-UHFFFAOYSA-N 240.332 1.143 0 40 BDAB O=C(NCc1ccccc1F)[C@@H]1CCCN1 11754385 MTARGVWTABQPFH-NSHDSACASA-N 222.263 1.194 0 40 BDAB COC(=O)c1cc(F)cc(N)c1Br 62350348 RHDPQYAIQSOALR-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)C[C@@H]1C=CCC1 48333369 QADNNFCPGSUFQB-LLVKDONJSA-N 233.315 1.735 0 40 BDAB Nc1ccc2nc(N3CCOCC3)sc2c1 3491462 XNMBVXZHRNOPKG-UHFFFAOYSA-N 235.312 1.715 0 40 BDAB COc1ccc([C@@H]2CCCN2CC(N)=O)cc1 12909525 WHVNVBOXXYDMFY-LBPRGKRZSA-N 234.299 1.317 0 40 BDAB CCN1CCN(C(=O)c2ccccc2)CC1 6046607 GUHYYLCDLSWZTC-UHFFFAOYSA-N 218.300 1.464 0 40 BDAB Cc1ccsc1CN(CC(N)=O)C(C)C 71824966 RLKBCUQBUUTDBL-UHFFFAOYSA-N 226.345 1.752 0 40 BDAB O=C(NCCCn1ccnc1)c1ccccc1 5588727 CWXFZWARVRQJDP-UHFFFAOYSA-N 229.283 1.703 0 40 BDAB COC(=O)c1cccc(OC[C@@H]2CCCNC2)c1 14631211 SOWKIGYTDMMYMG-LLVKDONJSA-N 249.310 1.852 0 40 BDAB CCCC[C@@H](CC)CNC(=O)COCC(=O)O 4784758 MFSJFUQXARXQJR-SNVBAGLBSA-N 245.319 1.420 0 40 BDAB O[C@H](CNCc1ncc[nH]1)Cc1ccccc1 66594061 GXUQTBNQYNTWPN-LBPRGKRZSA-N 231.299 1.103 0 40 BDAB Nc1nnc(N2CCc3sccc3C2)s1 83366301 NHFPDEKWAYUQTE-UHFFFAOYSA-N 238.341 1.745 0 40 BDAB C[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)O 5912618 WAVPSFHVXORVFR-SSDOTTSWSA-N 240.234 1.098 0 40 BDAB OC[C@@]1(CCc2ccccc2)CCCNC1 67847843 OLNZFCULOMEIII-CQSZACIVSA-N 219.328 1.981 0 40 BDAB C[C@H](Sc1ccccn1)C(=O)NC1CC1 7699599 UEHLVVXZDQOLFD-QMMMGPOBSA-N 222.313 1.841 0 40 BDAB CC(=O)N1CCN(C)c2ccccc2C1 68864270 BHOUDODHJDXARF-UHFFFAOYSA-N 204.273 1.485 0 40 BDAB O=C([C@H]1CCCO1)N1CCC[C@@H](n2cccn2)C1 69432116 ULBYBIIKSQLZRP-VXGBXAGGSA-N 249.314 1.226 0 40 BDAB Cn1c(CN2CCCC2)nc2cc(N)ccc21 19894628 BTHRHODLKXQDQC-UHFFFAOYSA-N 230.315 1.751 0 40 BDAB Cc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1 70459039 MIFJGNLNTCBEEV-UHFFFAOYSA-N 225.251 1.998 0 40 BDAB O=C(C1CC=CC1)N1CCC[C@@H](n2cncn2)C1 72293509 LEOLHNHOJVRLHB-GFCCVEGCSA-N 246.314 1.408 0 40 BDAB CCc1cc(N[C@H]2CCC(=O)N(C)C2)nc(C)n1 88760475 SOOKECBWRMOZCK-NSHDSACASA-N 248.330 1.380 0 40 BDAB Cc1nnc2n1CCN(C(=O)c1cccs1)C2 74815780 DLJWWXZXTPADRV-UHFFFAOYSA-N 248.311 1.304 0 40 BDAB Nc1ccc(CO)c(C(=O)N2CCCCC2)c1 72209232 VKAAOCHBXGSQOS-UHFFFAOYSA-N 234.299 1.387 0 40 BDAB NC[C@@H]1C[C@@H]1CN1CCc2ccccc2C1 110748792 BNOXARHBBQKXRU-UONOGXRCSA-N 216.328 1.640 0 40 BDAB Cc1csc(NC(=O)[C@@]2(C)CCCO2)n1 79068997 JMBHKHAMBABQMQ-SNVBAGLBSA-N 226.301 1.959 0 40 BDAB CCn1nc(Br)c(C(=O)O)c1C 408717610 KIFIWRMDSSHGLP-UHFFFAOYSA-N 233.065 1.672 0 40 BDAB CC(C)(C)NC(=O)c1ccc(Cl)nn1 37485495 LVRIYZWFJKQUNY-UHFFFAOYSA-N 213.668 1.658 0 40 BDAB COc1cc(N)ccc1N1C[C@H](C)O[C@H](C)C1 216766211 LFMJMTMZPVNCGT-AOOOYVTPSA-N 236.315 1.891 0 40 BDAB C[C@@](O)(CC(=O)c1ccccc1)C(=O)O 6031957 KLQDKKWLFNZONJ-LLVKDONJSA-N 208.213 1.095 0 40 BDAB O=C(O)[C@H]1CCCCN1c1ccnc(Cl)n1 72203527 WZSLQXQKCGOYQO-SSDOTTSWSA-N 241.678 1.574 0 40 BDAB OCCNC[C@H]1CCCN(Cc2ccccc2)C1 79393480 FRALCQXAZQYWSC-OAHLLOKOSA-N 248.370 1.481 0 40 BDAB COc1ccc([C@H](NC(C)C)C(=O)O)cc1 37183248 LILMXSWOZQKKCB-NSHDSACASA-N 223.272 1.819 0 40 BDAB C[C@@H](NS(=O)(=O)N(C)C)c1cccc(F)c1 45797553 BUIQTNPAZSIHDO-MRVPVSSYSA-N 246.307 1.283 0 40 BDAB N[C@H]1C(=O)N(c2ccc(F)cc2)[C@H]1c1ccco1 72227217 ZQPGBXZKMDIHCU-NEPJUHHUSA-N 246.241 1.834 0 40 BDAB O=C(Cc1cccs1)NCCc1cncnc1 225587317 PKGRHGHESRZETD-UHFFFAOYSA-N 247.323 1.440 0 40 BDAB COC(=O)CSc1ccccc1CO 82616858 SLQZQPXNDZGUMV-UHFFFAOYSA-N 212.270 1.444 0 40 BDAB O=C(O)c1c[n+]([O-])ccc1C(F)(F)F 44226869 BTCFYOXMNUMDFC-UHFFFAOYSA-N 207.107 1.037 0 40 BDAB CC1(C)CN[C@@H](C(=O)O)c2ccccc21 82783714 QWYGXOZYSWNZOV-SNVBAGLBSA-N 205.257 1.693 0 40 BDAB biogenic Cc1cc(C)n(CCNC(=O)c2ccsc2)n1 44158726 VPNVMXSZMDKHRV-UHFFFAOYSA-N 249.339 1.991 0 40 BDAB Cc1cc(F)ccc1NC(=O)C(=O)NC(C)C 42646001 QBJDYMACNKTKNS-UHFFFAOYSA-N 238.262 1.597 0 40 BDAB C[C@@H]1CSC(S[C@H](C)C(N)=O)=N1 89522573 OCIRASJWGBMTRC-RFZPGFLSSA-N 204.320 1.085 0 40 BDAB CCn1nccc1CN1CCC(CN)CC1 96523641 IFOJIAZMMGXIKT-UHFFFAOYSA-N 222.336 1.074 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](O)[C@H]21 144658891 XTEBUCCBQRIZOA-HLTSFMKQSA-N 213.277 1.377 0 40 BDAB CCCN1CCC2(CC1)C[C@@H](N)CCO2 96510430 ZUJHZMSRLPMRJH-NSHDSACASA-N 212.337 1.369 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1cccc(F)c1 96510020 XZIWDSBQYSLTCN-SNVBAGLBSA-N 232.276 1.294 0 40 BDAB O=C(CCC(F)(F)F)Nc1ncccn1 266649925 YGHNDOAWHBVCNO-UHFFFAOYSA-N 219.166 1.758 0 40 BDAB Cc1c[nH]/c(=N/C(=O)[C@H](C)Oc2ccccc2)[nH]1 96483000 MCUHRBZIFZBDCK-JTQLQIEISA-N 245.282 1.546 0 40 BDAB CCCC(C)(C)NC(=O)[C@H]1CC(=O)N(C)C1 50497687 CPKBUOWXWSIXDK-VIFPVBQESA-N 226.320 1.160 0 40 BDAB CC(C)CSCC(=O)N1CCOCC1 40456869 UQCZCOJSYOFRKR-UHFFFAOYSA-N 217.334 1.234 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1C[C@H]2O 575440759 BBXOJMCOYNYIDF-QCLAVDOMSA-N 227.304 1.671 0 40 BDAB CCn1cc(-c2c3c(nn2C)CCCC3)nn1 881391132 QZCWSIWWIFYFIV-UHFFFAOYSA-N 231.303 1.577 0 40 BDAB Cc1nccc(NC2(C(=O)O)CCCC2)n1 54935264 DMDFSZDTSRHVPH-UHFFFAOYSA-N 221.260 1.594 0 40 BDAB Cc1cc(OCC2CCNCC2)ncn1 51869947 ZOAJVSOLIRALTH-UHFFFAOYSA-N 207.277 1.163 0 40 BDAB Cc1ccc(CN2C[C@@H]3C[C@@]3(N)C2)cc1C 247931578 QUTUEZLUADMCHH-UONOGXRCSA-N 216.328 1.836 0 40 BDAB NC(=O)c1c(Br)ccc(F)c1F 75847325 DBOZVIZJTOCYCX-UHFFFAOYSA-N 236.015 1.826 0 40 BDAB COCCONC(=O)CCCc1ccccc1 95958652 ZPNSXWGEXGXODJ-UHFFFAOYSA-N 237.299 1.704 0 40 BDAB O=C(O)Cc1cc(Br)c(O)cc1F 96882326 IEKJSKNHZOHEJM-UHFFFAOYSA-N 249.035 1.921 0 40 BDAB Cc1ccnc(NC(=O)NCC(F)F)c1 97107558 XIWGLVUETSONMK-UHFFFAOYSA-N 215.203 1.777 0 40 BDAB Fc1cnc(N2C[C@H]3CN(C4CC4)C[C@@H]3C2)nc1 585384295 VKHLPUFIQZRQMF-NXEZZACHSA-N 248.305 1.146 0 40 BDAB CS(=O)(=O)c1nc2ccc(N)cc2s1 42192337 CGAVIHVJYPJDGP-UHFFFAOYSA-N 228.298 1.282 0 40 BDAB CCN(CC)CCCN1CC[C@H](C)[C@@H](O)C1 253394510 ZTNWUIJERJCSRM-STQMWFEESA-N 228.380 1.421 0 40 BDAB COc1cc([C@@H](O)C(F)(F)F)ccn1 1536112986 VXNSQGMLABERSS-SSDOTTSWSA-N 207.151 1.686 0 40 BDAB O=C(C1CC1)N1CC(COc2ccccc2)C1 225560062 RGDUFCFZATVCRG-UHFFFAOYSA-N 231.295 1.934 0 40 BDAB COc1ccc([C@@H](N)CC(=O)O)c(OC)c1 19485656 RYDBREOLOYHYQB-VIFPVBQESA-N 225.244 1.178 0 40 BDAB CCOC(=O)c1c(N)sc2c1CN(C)CC2 19093851 OSQUHBQRPLJHRB-UHFFFAOYSA-N 240.328 1.495 0 40 BDAB Fc1ccccc1CNCCN1CCOCC1 19349542 ZVEFYZVIDLTNKH-UHFFFAOYSA-N 238.306 1.248 0 40 BDAB O=C(NCc1ccccc1)[C@@H]1CCCNC1 19409768 JEXYLWKDNWOPPB-GFCCVEGCSA-N 218.300 1.302 0 40 BDAB NC(=O)CCNCCCSc1ccccc1 3375338 VBIFCKBZWVRECA-UHFFFAOYSA-N 238.356 1.634 0 40 BDAB CCNC(=O)c1cnc2ccccc2c1 1665421 PCAAIRBTJLRGMA-UHFFFAOYSA-N 200.241 1.985 0 40 BDAB C[C@@]1(CO)CCN(CCO[C@H]2CCCCO2)C1 252550405 SOCSEMDYGKVARP-QWHCGFSZSA-N 243.347 1.234 0 40 BDAB CN(C)[C@@H]1COC[C@@H]1Oc1ccc(Cl)cn1 585654955 OLWAJDBJGLBJJP-ZJUUUORDSA-N 242.706 1.443 0 40 BDAB COc1cccc(N2CCN[C@@H](C)C2=O)c1 16944519 QYZQFFWCHUDOIS-VIFPVBQESA-N 220.272 1.020 0 40 BDAB in-vitro CCC(=O)N1CCC(=O)Nc2ccccc21 268900 PTOCVGNHEKHEAP-UHFFFAOYSA-N 218.256 1.772 0 40 BDAB CSC[C@@H](CCO)NC[C@H]1C[C@H]2C=C[C@H]1C2 101543758 FMKCBMDGFUEGMX-WUHRBBMRSA-N 241.400 1.902 0 40 BDAB Cc1cccc(NC(=O)[C@H](C)NC(N)=O)c1C 32975888 OGYZOCSDGLBLTL-VIFPVBQESA-N 235.287 1.299 0 40 BDAB Cc1cccc2nc(Cn3ccccc3=O)cn12 35230 KMZUFSJZLKZXOO-UHFFFAOYSA-N 239.278 1.853 0 40 BDAB NCc1cc(F)ccc1N1CCOCC1 37235949 YSBDQTCQXJCFMT-UHFFFAOYSA-N 210.252 1.121 0 40 BDAB in-vitro COc1ccc([C@H](C)NC(=N)N)cc1Cl 527258 WISCXBOOUGZHTL-LURJTMIESA-N 227.695 1.893 0 40 BDAB CC(=O)c1cc(C)ccc1OCC(=O)O 1464303 VVRNXJHFSXDXDU-UHFFFAOYSA-N 208.213 1.661 0 40 BDAB CC(C)(C)c1ccc(O)c(S(=O)(=O)O)c1 1621206 YYHSDVAWPMVJOC-UHFFFAOYSA-N 230.285 1.936 0 40 BDAB C[C@@H](C(=O)O)[C@H]1Nc2ccccc2NC1=O 1650403 GBZUOJQTBDVDKV-HZGVNTEJSA-N 220.228 1.140 0 40 BDAB CC(=O)C[C@@H]1CCC[C@@H](CC(C)=O)N1C 1713154 YAUAJQOAQPDXSN-RYUDHWBXSA-N 211.305 1.798 0 40 BDAB COc1ccccc1N[C@H]1CCS(=O)(=O)C1 3865862 KRRVPZIBPQBWBB-VIFPVBQESA-N 241.312 1.294 0 40 BDAB CN1CCC2=NN(c3ccccc3)C(=O)[C@H]2C1 4110640 CBMPQRPSDDZANJ-NSHDSACASA-N 229.283 1.341 0 40 BDAB Nc1ccc2c(c1)[C@H](O)c1cccc(N)c1-2 4823588 VYYBCFUXEWXVBO-CYBMUJFWSA-N 212.252 1.913 0 40 BDAB CCOC(=O)c1cc([C@@](C)(O)C2CC2)on1 12410812 SQKPXYNHYHUGIS-NSHDSACASA-N 225.244 1.469 0 40 BDAB CN(C)c1ccccc1NC(=O)c1cnccn1 23152024 CSYJADYULYRWOQ-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB O=C(Nc1ccc(F)cc1)N1CCC[C@H]1CO 42434379 YUEGJSPXAWNWFC-NSHDSACASA-N 238.262 1.814 0 40 BDAB CC(=O)N1[C@H]2CC[C@H]1c1cnc(C)nc1C2 100227646 OCNFKJPUKPVLRK-CABZTGNLSA-N 217.272 1.393 0 40 BDAB CN1CCO[C@H](CNCc2ccc(F)cc2)C1 105472091 DITHNHSGTDZKGK-CYBMUJFWSA-N 238.306 1.246 0 40 BDAB C[C@H](C(=O)c1ccc(F)cc1)S(C)(=O)=O 54929900 FAOBZYSGWKSNCP-SSDOTTSWSA-N 230.260 1.442 0 40 BDAB Cc1nc(N2CCOCC2)nc2c1CCC2 1394106 LUGTYZSDUSFTIP-UHFFFAOYSA-N 219.288 1.110 0 40 BDAB Cc1cc2ncc(SC(=O)N(C)C)cn2n1 47844013 YJHQUDVKPLETMG-UHFFFAOYSA-N 236.300 1.811 0 40 BDAB in-vitro COc1cc(Cl)c(OC(C)=O)c(C(=O)O)c1 57340094 GQVDSZOJWONJMB-UHFFFAOYSA-N 244.630 1.972 0 40 BDAB O=C(CCn1ncc2ccccc21)NCC1CC1 57280217 KGGFRAUJEWFZGN-UHFFFAOYSA-N 243.310 1.953 0 40 BDAB COCC(=O)N1CCCc2ccc(N)cc21 34936212 RFUHAIQHQOAYMF-UHFFFAOYSA-N 220.272 1.194 0 40 BDAB CCc1nc(NC)c2c(n1)c(C)nn2CC 57355593 IJDMXBCVGQPWHM-UHFFFAOYSA-N 219.292 1.759 0 40 BDAB CCOC(=O)C(=O)NCc1ccccc1Cl 1686816 ZTWQIKZENBXRDL-UHFFFAOYSA-N 241.674 1.519 0 40 BDAB CCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C1 3226948 XBKXRZAFZYJPRC-UHFFFAOYSA-N 246.266 1.157 0 40 BDAB CC[C@@H](c1ccccc1)N1CCN(CCO)CC1 57860326 YOBSPSOAGALYTD-HNNXBMFYSA-N 248.370 1.748 0 40 BDAB COc1cccc(CC[C@H](N)C(=O)O)c1 57938939 HEOJABVYJADWNP-JTQLQIEISA-N 209.245 1.040 0 40 BDAB CCc1nsc(N2CCOC[C@H]2C2CC2)n1 97115397 HYSKVQJMKTTXLV-VIFPVBQESA-N 239.344 1.716 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CN)C1CC1 48116550 YXKXVKFAISFJPS-MRVPVSSYSA-N 200.282 1.248 0 40 BDAB in-vitro CCN(C[C@H]1CCOC1)C(=O)c1cc(C)on1 48265430 NNNHDYNJSLMUNB-SNVBAGLBSA-N 238.287 1.482 0 40 BDAB COc1cccc(C(=O)Nc2cnccn2)c1F 97146059 GNGCKRWYBJKXTH-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB O=C(CCc1ccco1)Nc1nncs1 12764518 RJIFLEHDDNKWEK-UHFFFAOYSA-N 223.257 1.702 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccc(F)cc1 54370259 WQMDHYSVKCHKEW-VIFPVBQESA-N 222.263 1.260 0 40 BDAB O=C(NCCO)C12CC3C[C@@H](CC[C@H](C3)C1)C2 100492910 KSAKGTQVACDSDR-IBQNZTRDSA-N 237.343 1.701 0 40 BDAB Cc1cc(NC(=O)c2cc(C3CC3)[nH]n2)n(C)n1 29799204 ZMQLBWWPLZRUFX-UHFFFAOYSA-N 245.286 1.581 0 40 BDAB CC[C@H](C)NC(=O)c1ccc2c(c1)OCC(=O)N2 12944660 FGRKKTKUUVIMDV-QMMMGPOBSA-N 248.282 1.546 0 40 BDAB CCOC(=O)c1csc(NC(=O)C2CC2)n1 6155113 RXHZYXLJROHCAH-UHFFFAOYSA-N 240.284 1.668 0 40 BDAB NCCCOCCOCc1ccccc1 95347764 HVYOWVSQBQKPSQ-UHFFFAOYSA-N 209.289 1.569 0 40 BDAB in-vitro Nc1ncc(Cl)c(Br)c1O 21981835 GYYGRGYDRYQMQD-UHFFFAOYSA-N 223.457 1.785 0 40 BDAB CCn1cc(C(=O)NCc2ccncc2)c(C)n1 28575996 WJNRTYWMARKXPG-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB Cc1cc(C)n(CCC(=O)NCC(C)C)n1 65564633 LNLVOQPBFFIODS-UHFFFAOYSA-N 223.320 1.662 0 40 BDAB CC[C@@H](NC(=O)[C@H](C)NC(C)=O)C(C)C 84718800 DSNMZIKEXFWCBU-WCBMZHEXSA-N 214.309 1.062 0 40 BDAB CC1=CC(=O)N(c2ccc(O)cc2)C1=O 5499946 ZQDLFPWTNAVKMW-UHFFFAOYSA-N 203.197 1.212 0 40 BDAB O=C(O)/C=C(\Oc1ccccc1Cl)C(=O)O 4649467 PGNXFAPJRFCCPP-YVMONPNESA-N 242.614 1.772 0 40 BDAB CC(C)NC(=O)CSc1nccn1C 7119029 HQVHAZMTKUPKKD-UHFFFAOYSA-N 213.306 1.037 0 40 BDAB CCC(=O)N(C)Cc1ccc(C(=O)NC)cc1 7845567 GTKQIQZVPZTQDX-UHFFFAOYSA-N 234.299 1.415 0 40 BDAB Cn1ncc2c(NCc3ccccn3)ncnc21 9532152 QPMBGHHNOYFJOS-UHFFFAOYSA-N 240.270 1.370 0 40 BDAB C[C@@H](CNC(=O)[C@H]1CCC(=O)N1)c1ccccc1 69435742 QVUATPOPODCMRX-CMPLNLGQSA-N 246.310 1.185 0 40 BDAB COc1cccc(N2CCC[C@@H](CN)C2)n1 82458479 YBXOHTLCPHUJDS-JTQLQIEISA-N 221.304 1.265 0 40 BDAB Cc1ccc([C@H](O)CNC2CCN(C)CC2)cc1 84148703 QDJXNFMVIOKPHV-OAHLLOKOSA-N 248.370 1.712 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 97009372 ACDCIGNJWLEXTH-GHMZBOCLSA-N 247.294 1.978 0 40 BDAB Cc1cc(C)nc(NCC(=O)N2CCCC2)n1 97075484 XIUJOHGRHGZEKQ-UHFFFAOYSA-N 234.303 1.128 0 40 BDAB O=C(N[C@H]1CC[C@H](C(=O)O)C1)c1ccncc1 95961763 SHIYTWOSHQXLME-UWVGGRQHSA-N 234.255 1.065 0 40 BDAB CC(C)[C@H](CCO)NC(=O)OC(C)(C)C 89791280 HYEXCBXDBHHJJY-VIFPVBQESA-N 217.309 1.918 0 40 BDAB O=C(O)Cc1csc(Nc2ccncc2)n1 61957854 ARCAIWITXSVINV-UHFFFAOYSA-N 235.268 1.909 0 40 BDAB COc1cccc2c1CN(C(C)=O)CC2 169806222 NUIAYHDHVQKBLM-UHFFFAOYSA-N 205.257 1.600 0 40 BDAB CCO[C@@H](CN)c1ccc2c(c1)OCO2 62711866 WPMVETZAQAOUEA-NSHDSACASA-N 209.245 1.452 0 40 BDAB CCn1ncc(C(=O)NCc2cccnc2)c1C 28576153 GSTVUQXZGSWTBU-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB C[C@@H]1C[C@H]2C=CC=C[C@@H]2N1Cc1cc(N)nn1C 408716629 OZGNYYJORXTVMQ-WZRBSPASSA-N 244.342 1.707 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1cnn(C)c1 32747683 RNLNORGFYUGYRK-LLVKDONJSA-N 221.304 1.825 0 40 BDAB c1nc(N2CC(C3CCCC3)C2)c2c[nH]nc2n1 530430939 QFWGJOMAXUZDDJ-UHFFFAOYSA-N 243.314 1.979 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1ccccn1 32941798 QMOFQWFOZQZFSE-UWVGGRQHSA-N 247.298 1.182 0 40 BDAB O=C([C@@H]1CCCN1)N1CCC[C@H]1c1cccnc1 36136124 UUVCFGNAOUPLMA-STQMWFEESA-N 245.326 1.497 0 40 BDAB COCc1nc2ccccc2n1CCCN 38478281 WDNBVWWEBLYJFA-UHFFFAOYSA-N 219.288 1.532 0 40 BDAB COC(=O)[C@H]1[C@]2(C)CC[C@@]1(C(=O)OC)C2(C)C 218261496 GQWHQAQHOXZOFW-AQUOVQTQSA-N 240.299 1.775 0 40 BDAB CCCNc1ncc(C(=O)OC)cc1C 72222163 KUWZSTMQEXFCOO-UHFFFAOYSA-N 208.261 1.999 0 40 BDAB C[C@@H]1CN(CC2=CCCOC2)C(C)(C)CO1 184797180 YQVHVIZVBBDOSO-LLVKDONJSA-N 225.332 1.832 0 40 BDAB OCC1CCN(c2cc(NC3CC3)ncn2)CC1 79439407 IBDSSUHMFUINJU-UHFFFAOYSA-N 248.330 1.260 0 40 BDAB c1cc(N2CCCC2)nnc1C[C@@H]1CCCNC1 72386388 BNNKVDXATGVJEY-LBPRGKRZSA-N 246.358 1.619 0 40 BDAB Cc1ccc(NC(=O)c2cccc[n+]2[O-])nc1 46085475 TVEAPRLCAJIZKL-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB O=C(O)c1ccc2c(c1)CCCS2(=O)=O 83254402 DTTFNLNWXBRFQF-UHFFFAOYSA-N 226.253 1.105 0 40 BDAB Cc1ccsc1C(=O)N1CCO[C@@H](C)C1 40480967 SWGQVFOLMLOJAZ-VIFPVBQESA-N 225.313 1.917 0 40 BDAB Cc1nc(CN2C[C@@H]3CNC[C@@H]3C2)cs1 80692493 QRNGEHYHQGMPEV-AOOOYVTPSA-N 223.345 1.103 0 40 BDAB CCOCCOc1cc(OC)sc1C(=O)O 96510881 NPNIINVBBWVGMB-UHFFFAOYSA-N 246.284 1.870 0 40 BDAB COc1ccc2c(c1)[C@@H](N)CCN(C)C2 96509718 AOPHWVIXVXBXFU-LBPRGKRZSA-N 206.289 1.531 0 40 BDAB COCCN1CC[C@H](CNc2cccc(C)n2)C1 97200904 TUILGEREYSLOOE-CYBMUJFWSA-N 249.358 1.770 0 40 BDAB Cn1ncnc1S[C@@H](C(N)=O)c1ccccc1 97375554 OTVSIZQDDOFBQD-SECBINFHSA-N 248.311 1.134 0 40 BDAB Cc1cccc(N(C)CCCS(C)(=O)=O)n1 97104672 KWSKSNUXCVWQRV-UHFFFAOYSA-N 242.344 1.261 0 40 BDAB Cc1nn(-c2cccnc2)c(C)c1C(=O)O 98214055 FHQBHALODATQSK-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB CC(C)(C)OC(=O)Nc1cc(CCO)ccn1 95093142 ZFPZSDRSZRSVMV-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB CCCCOc1cc(C(=O)O)nn1CC 256051669 KCKKPVPNEIPMQC-UHFFFAOYSA-N 212.249 1.780 0 40 BDAB CC(=O)N1CC[C@H](c2ncn3ccsc23)C1 257213046 CFYRWAUTDNDNNC-VIFPVBQESA-N 235.312 1.732 0 40 BDAB CCn1ncc(NCc2cnn(C)c2C)c1C 256051681 KDOSESUJBNMKEP-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CC1(C)SC[C@@H]1NC(=O)c1cocn1 283698480 WXHYDYKYMMJYIA-ZETCQYMHSA-N 212.274 1.298 0 40 BDAB Cc1ccc(F)cc1C(=O)/C=C\C(=O)O 95727083 UADXUBUVVBONLE-PLNGDYQASA-N 208.188 1.958 0 40 BDAB CC1(C)CN([C@@H]2CCNC2=O)c2cc(F)ccc21 649727845 XWBWXWOGTWKJDD-LLVKDONJSA-N 248.301 1.812 0 40 BDAB CCc1ncsc1N1C(=O)[C@@H](C)N(C)C1=O 900243802 CXJSTFKECJIBSE-ZCFIWIBFSA-N 239.300 1.492 0 40 BDAB CCOC(=O)C[C@H](n1cccn1)C(F)(F)F 594903135 IHVXKDALLQCLOZ-ZETCQYMHSA-N 236.193 1.940 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1ccc(F)cc1F 70493558 VRHRCENUJYORBA-MRVPVSSYSA-N 241.237 1.306 0 40 BDAB Cc1ccc([C@H](C)CNS(C)(=O)=O)cc1 71915788 QNNYPLJDVQBYPS-SNVBAGLBSA-N 227.329 1.648 0 40 BDAB CCCN(CCC)CC(=O)N1CCCC1=O 3152766 GHSKXCLBHAXLFK-UHFFFAOYSA-N 226.320 1.257 0 40 BDAB CC(C)(C)OC(=O)NC[C@]12CCNC[C@H]1C2 83323419 ADRHJTXCZFRRQA-BXKDBHETSA-N 226.320 1.511 0 40 BDAB Cc1cc(Cl)cc2c(=O)n(C)cnc12 1888854688 QNVZHCAVGFPPRP-UHFFFAOYSA-N 208.648 1.895 0 40 BDAB c1ccc(NCCN2CCCCC2)nc1 1602369 IAEXBEOLWMSJRI-UHFFFAOYSA-N 205.305 1.979 0 40 BDAB CCOC(=O)c1ncn2c(N)cccc12 238284537 QKUOCWPUTROMLE-UHFFFAOYSA-N 205.217 1.093 0 40 BDAB in-vitro CCC[C@H](NC[C@@H]1CCCO1)C(=O)O 22122722 RIBWVDGLRPORIM-IUCAKERBSA-N 201.266 1.008 0 40 BDAB CC1(C)c2ccccc2N2CC(=O)N[C@]21C 5261065 ANDVWYQSSJIROH-CYBMUJFWSA-N 216.284 1.630 0 40 BDAB biogenic CNC(=S)Nc1ccc(C(=O)O)c(O)c1 5375181 DZFRZGYTFSMZBE-UHFFFAOYSA-N 226.257 1.007 0 40 BDAB COc1ccccc1CN1C(=O)CC[C@@H]1C(=O)O 11727220 QYFAEMAVPKNVHY-SNVBAGLBSA-N 249.266 1.271 0 40 BDAB Cc1nc(C)n(CCC(=O)Nc2ccccn2)n1 12420432 ZMTIGGQPQCJSCT-UHFFFAOYSA-N 245.286 1.319 0 40 BDAB Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)n1 13281548 STXSSIBEJFFQGT-UHFFFAOYSA-N 234.284 1.181 0 40 BDAB CC[C@@H]1CCCCN1S(=O)(=O)CC 13947243 VKXBDEVDTFNFBP-SECBINFHSA-N 205.323 1.601 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1cc(F)ccc1F 169180949 ZDSXJNYMKFEOBB-TVQRCGJNSA-N 241.281 1.868 0 40 BDAB NC(=O)[C@H](c1cccc(F)c1)[C@@H]1CCCCN1 163203183 YLGCEJFUJPOUQW-NWDGAFQWSA-N 236.290 1.537 0 40 BDAB CCOC(=O)/C=C1\CC[C@@H](C)n2c1nccc2=O 1589255 AAVDQVSOXCAQHV-NCXKZPMSSA-N 248.282 1.545 0 40 BDAB Cc1nc(CN2CCCCCC2)ncc1C(=O)O 217345009 IUSQOKBHJWQBPB-UHFFFAOYSA-N 249.314 1.859 0 40 BDAB C[C@@H]1C[P@@](=O)(c2ccccc2)OC1=O 494727 CKLWBIKCUCJTTL-CLAHSXSESA-N 210.169 1.783 0 40 BDAB CN(Cc1cccc(F)c1)[C@H]1CCOC1=O 40049363 WKAGUPQVGOHFTP-NSHDSACASA-N 223.247 1.573 0 40 BDAB NC(=O)CCN(Cc1ccccc1)C(=O)C1CC1 20119777 KIQPIELXEPIKQZ-UHFFFAOYSA-N 246.310 1.301 0 40 BDAB C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1cccnc1 31548991 JYKDRZXZXNKXGR-VIFPVBQESA-N 249.314 1.571 0 40 BDAB CCn1nnc(NCc2ccc(OC)cc2)n1 32616975 YUMBLXPQSOUFTL-UHFFFAOYSA-N 233.275 1.314 0 40 BDAB CCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C 1613189 ZFNFXIVKGTXSMW-SSDOTTSWSA-N 217.265 1.463 0 40 BDAB CCCCCC[C@@](C)(NC(N)=O)C(=O)O 1668261 AUKPMOZVGMQLPD-SNVBAGLBSA-N 216.281 1.468 0 40 BDAB CN(C)c1ncnc2c1ncn2[C@H]1CCCCO1 1668442 VZGMVQPZSLXUDB-SECBINFHSA-N 247.302 1.591 0 40 BDAB c1ccc(CN2CC[C@H](N3CCNCC3)C2)cc1 22462475 QRCCCCZXXGZOGG-HNNXBMFYSA-N 245.370 1.166 0 40 BDAB Cn1ccc(NC(=O)COc2ccc(F)cc2)n1 22475671 PBTQZTVCGZHBNK-UHFFFAOYSA-N 249.245 1.577 0 40 BDAB O=C(NC(C1CC1)C1CC1)c1ccc[nH]c1=O 22990032 HKCPQWFCECACSW-UHFFFAOYSA-N 232.283 1.293 0 40 BDAB C=CC(=O)NCc1cccnc1OC(C)C 42391825 DLEBOHINSAHOFT-UHFFFAOYSA-N 220.272 1.671 0 40 BDAB CN(C)c1ccc(C(=O)N2CCC[C@H](O)C2)cc1 12537947 AEDADBLPKKQULE-ZDUSSCGKSA-N 248.326 1.350 0 40 BDAB Cn1ncc2c(NCc3ccco3)ncnc21 1576832 SLSBIKJXTHGILH-UHFFFAOYSA-N 229.243 1.568 0 40 BDAB C[C@@H]1CN(C(=O)Cc2cccc(N)c2)[C@H](C)CO1 52922510 GREHDHMDMKIMGQ-GHMZBOCLSA-N 248.326 1.447 0 40 BDAB COc1ccc(-n2cnc(C(=O)O)c2)cc1 50225890 KFNKFVWGHIQDKX-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB COCCCn1cnc2ccsc2c1=O 58007705 LQORCCPQSWIUJZ-UHFFFAOYSA-N 224.285 1.495 0 40 BDAB CC(=O)N[C@@H](C)C(=O)NC1CCCCCCC1 27774824 ZNVOUZYPYMVQMU-JTQLQIEISA-N 240.347 1.740 0 40 BDAB CC(C)C(=O)NCCNC(=O)Nc1ccccc1 12772375 YGSZRFFCEDOWGK-UHFFFAOYSA-N 249.314 1.580 0 40 BDAB CN1CCC[C@H](CO)[C@H]1c1cccnc1 110754798 PEGYGTJMLPKERQ-VXGBXAGGSA-N 206.289 1.457 0 40 BDAB Cc1nccn1C[C@H](C)CNC(=O)[C@@H]1C[C@H]1C 58958035 GENJFCBKOQSMCV-CKYFFXLPSA-N 235.331 1.600 0 40 BDAB Cc1noc(C)c1CN1CCN(C)CC1 20218952 QLUJCWSEFYIRLK-UHFFFAOYSA-N 209.293 1.039 0 40 BDAB CCOc1ccc([C@H]2C[C@]2(CN)CO)cc1 62713335 PLJBQSGICFBIDR-OLZOCXBDSA-N 221.300 1.510 0 40 BDAB Nc1cnn(COc2ccc3c(c2)OCO3)c1 2535025 NYOADLCCSUXNIH-UHFFFAOYSA-N 233.227 1.231 0 40 BDAB Cc1ccc(N2C(=O)CNC2=S)c(C)c1 3440576 CYBZIXGOGAPGQZ-UHFFFAOYSA-N 220.297 1.525 0 40 BDAB in-vitro OC[C@H](c1cccc(Cl)c1)N1CCNCC1 38120803 YJTOJOVMCKDLHS-GFCCVEGCSA-N 240.734 1.279 0 40 BDAB in-vitro O[C@@H](CNCc1ccccn1)c1ccccc1 13140307 GGLNJIYDKMKAMP-AWEZNQCLSA-N 228.295 1.905 0 40 BDAB Cc1nnc(CN(C)Cc2cscn2)o1 63590835 QIDVOUSPELRFSN-UHFFFAOYSA-N 224.289 1.467 0 40 BDAB CCC[C@@](C)(CCCN)C1OCCO1 39185808 HIAAGLJAQBKBGQ-NSHDSACASA-N 201.310 1.905 0 40 BDAB in-vitro CC(=O)CCc1ccc(OC[C@@H]2CO2)cc1 4200176 SEODQXPJJBNKLF-CYBMUJFWSA-N 220.268 1.986 0 40 BDAB in-vitro Nn1c(S)nnc1-c1ccc2ccccc2n1 6198105 XPUBIZGPHKHYIM-UHFFFAOYSA-N 243.295 1.496 0 40 BDAB Cc1nn(CC(F)(F)C(F)F)c(C)c1N 20348920 HCAVZFKBRUOQMS-UHFFFAOYSA-N 225.189 1.983 0 40 BDAB O=C(O)[C@H](O)c1cccc(OC(F)(F)F)c1 83302358 CANNFMISEMEBIT-SSDOTTSWSA-N 236.145 1.703 0 40 BDAB in-vitro COc1cccc(-c2noc([C@@H](C)N)n2)c1 19785452 GPXWGDSAEYYRAQ-SSDOTTSWSA-N 219.244 1.765 0 40 BDAB in-vitro COCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C 9364005 YSAHAVNAWJIYLI-UHFFFAOYSA-N 238.287 1.210 0 40 BDAB CCn1nc(N)cc1C(=O)N1CCC[C@H](C)C1 408716594 OPSIROPUBZNHBN-VIFPVBQESA-N 236.319 1.357 0 40 BDAB CC(C)(C)OC(=O)NC1CC2(CCCN2)C1 95743079 JSUVVSXSEJHJRL-UHFFFAOYSA-N 226.320 1.796 0 40 BDAB O=C1CCN2C(=O)c3ccccc3C[C@H]2C1 3847851 SACQMAQLAZUGPY-JTQLQIEISA-N 215.252 1.416 0 40 BDAB biogenic Cn1cc(Br)cc1C(=O)NC1CC1 35180343 USDNKLBMISLICL-UHFFFAOYSA-N 243.104 1.680 0 40 BDAB N[C@H]1COC[C@@H]1Oc1ccc(Cl)cc1 218679483 ADMUYJRHTHMVGP-UWVGGRQHSA-N 213.664 1.445 0 40 BDAB CCOC(=O)c1conc1[C@H](O)c1ccccc1 503900286 YQVHONBSVNCWQC-GFCCVEGCSA-N 247.250 1.933 0 40 BDAB COC(=O)c1cnn(-c2ccccc2C)c1N 71978696 YIOKRNCXXVIXLL-UHFFFAOYSA-N 231.255 1.550 0 40 BDAB CCOCCCN[C@@H]1CCCC[C@H]1N 218855960 MCYAFTKGZSEWLU-GHMZBOCLSA-N 200.326 1.273 0 40 BDAB CC(C)(C)OC(=O)C[C@@H](N)c1cccnc1 210764673 CXAKFVVLZRZSGA-SNVBAGLBSA-N 222.288 1.813 0 40 BDAB COc1cc(OC)cc(N2CC[C@H](N)C2)c1 37240678 SFWHADOYILCZHM-VIFPVBQESA-N 222.288 1.241 0 40 BDAB in-vitro CC(C)OCC(=O)N1CCC[C@H]1c1cc[nH]n1 72350837 DOSYSLNGELONGJ-NSHDSACASA-N 237.303 1.498 0 40 BDAB COCCN1C[C@H](O)C[C@@H]1CC(C)C 217886638 KCSROKQMPMKGEU-WDEREUQCSA-N 201.310 1.114 0 40 BDAB CC/C=C(/C)C(=O)N1CCC[C@H]1CNC 132971537 VAJJIVLAFMLAOW-YAEJEKNGSA-N 210.321 1.553 0 40 BDAB CC(C)Oc1ccccc1C[C@@H](N)C(=O)O 44284549 NOUCVJDBQYRKBX-SNVBAGLBSA-N 223.272 1.428 0 40 BDAB COC(=O)[C@@H](O)[C@H](C)c1ccccc1F 85445724 GYFYJRXNMPBNSZ-XCBNKYQSSA-N 212.220 1.463 0 40 BDAB COc1cccc([C@@H]2CN(C)C[C@H]2N)c1OC 82331244 ZKYQIWYYJQYSPJ-WDEREUQCSA-N 236.315 1.060 0 40 BDAB CNCC(=O)Nc1cc(F)c(OC)cc1OC 225473806 QMUFKADDYJITLQ-UHFFFAOYSA-N 242.250 1.001 0 40 BDAB C[C@@H](c1cscn1)N1C(=O)CN(C)C1=O 514799476 WMVVXCQMCVEWIP-LURJTMIESA-N 225.273 1.098 0 40 BDAB Cc1cc(C)n2nc(-c3nnc(N)s3)cc2n1 95116104 BLQVFKQBWMROHD-UHFFFAOYSA-N 246.299 1.447 0 40 BDAB c1c(N2CCNCC2)nnc2c1CCCCC2 96516134 JZDKALZSFGYIPA-UHFFFAOYSA-N 232.331 1.155 0 40 BDAB N[C@H]1CCCc2n[nH]c(-c3ccncc3)c21 96511234 WHRIHWRDWGFZGW-VIFPVBQESA-N 214.272 1.808 0 40 BDAB CCCS(=O)(=O)NC[C@@H]1CCO[C@@H]1C(C)C 96454037 FIMCPGVHWWDVDV-WDEREUQCSA-N 249.376 1.377 0 40 BDAB CC(C)c1noc(-c2cccn2CCN)n1 96531600 NJLCKVXXBLMEQF-UHFFFAOYSA-N 220.276 1.620 0 40 BDAB FC(F)Cn1nnc(-c2cccs2)n1 95997155 FZABNRJQFIHEQA-UHFFFAOYSA-N 216.216 1.667 0 40 BDAB CN(C)C[C@H]1CN(CC2CC2)Cc2nccn2C1 96059187 RJYKWIKFRHPLFY-ZDUSSCGKSA-N 248.374 1.287 0 40 BDAB c1nc(N2C[C@H]3CCC[C@H]3C2)c2cn[nH]c2n1 96462072 SLSKIIZHWDSCQA-DTORHVGOSA-N 229.287 1.589 0 40 BDAB c1ccn(C[C@@H]2CC[C@@H]3NCCO[C@H]23)c1 96250336 DQMLLTCZMBQSFE-SDDRHHMPSA-N 206.289 1.255 0 40 BDAB Cc1ccoc1C(=O)N1C[C@H]2COC[C@@H]2C1 96054935 SWJRFNURCPQXJG-UWVGGRQHSA-N 221.256 1.306 0 40 BDAB Cc1cnc(C(=O)NC2CC(F)(F)C2)cn1 277117447 YFEVNLVYWLPBBP-UHFFFAOYSA-N 227.214 1.313 0 40 BDAB COCC(=O)NC[C@@H](OC)c1ccccc1C 96104902 CIFHLYQEJQVHOA-GFCCVEGCSA-N 237.299 1.445 0 40 BDAB CC(C)n1cc(N)c(C(=O)N2CCCC2)n1 685936697 RASXOALHBZZDCR-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB CC(=O)Nc1nc(C(=O)OCC2CC2)cs1 78411259 GCEOSBUGUCZYCQ-UHFFFAOYSA-N 240.284 1.668 0 40 BDAB CC(=O)N[C@H](C)C(=O)N1C[C@@H](C)C[C@H](C)C1 78591575 NKDBQQKRXRAIEM-LPEHRKFASA-N 226.320 1.016 0 40 BDAB CCCO[C@H]1CNC[C@H](CCC(=O)O)C1 95347935 PUYQLKBEBLRLFW-NXEZZACHSA-N 215.293 1.256 0 40 BDAB CC(C)(C)C[C@H](CO)NCc1ccccn1 95430937 CARVJOMTSCBJIV-GFCCVEGCSA-N 222.332 1.968 0 40 BDAB O=C(c1[nH]nc2c1CCCC2)N1CCC=C(F)C1 95993432 BBUGFCBYOFUJQF-UHFFFAOYSA-N 249.289 1.988 0 40 BDAB C[C@H](O)[C@@H]1CCCN(Cc2ccco2)C1 97236880 VJXYYJQMSDWDSK-WDEREUQCSA-N 209.289 1.872 0 40 BDAB COC(C)(C)C[C@@H](C)NC1CSC1 388878819 ILQPZXZYJVTECK-MRVPVSSYSA-N 203.351 1.895 0 40 BDAB CC(=O)N1C(=O)NC(=O)[C@@]1(C)c1cccs1 5189353 VPHKWGXQYUXANR-SNVBAGLBSA-N 238.268 1.062 0 40 BDAB CCC(=O)Oc1cnc(N)nc1C(F)(F)F 12358910 YSLSKDYZRAAMKW-UHFFFAOYSA-N 235.165 1.393 0 40 BDAB CCCCC(=O)NC(=S)NCc1ccco1 14257805 SVHXERQVEFMLHH-UHFFFAOYSA-N 240.328 1.961 0 40 BDAB CCNC(=O)CCCOc1ccc(OC)cc1 14396872 WIXICZOCKJUWGM-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB COc1ccccc1COC1CCNCC1 14631876 FTYCCQKEFAMLOF-UHFFFAOYSA-N 221.300 1.964 0 40 BDAB CC1(C)CN2CCNC[C@H]2c2ccccc21 19789151 SABHPMOMOJRGIF-ZDUSSCGKSA-N 216.328 1.924 0 40 BDAB CCCn1cc(CNc2ccn(C)n2)cn1 151312463 BVZFJQBBQDEXRB-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB CC(=O)S[C@@H](Cc1ccccc1)C(=O)O 21982708 UOVSNFYJYANSNI-JTQLQIEISA-N 224.281 1.962 0 40 BDAB in-vitro Cc1nnc(SCCN(C)C)s1 5669903 LHVIECCVAGIQNA-UHFFFAOYSA-N 203.336 1.500 0 40 BDAB N[C@H](CCc1cccc(Cl)c1)C(=O)O 57939251 XHVNXVGEFJHTMY-SECBINFHSA-N 213.664 1.685 0 40 BDAB Cc1ccc(-n2ccn(C)c(=O)c2=O)c(C)c1 2086939555 DTNIZJQKYXTTAP-UHFFFAOYSA-N 230.267 1.153 0 40 BDAB COC(=O)Cn1cnc2cc(C)c(C)cc21 5394282 HTRRJCGZJVNNSY-UHFFFAOYSA-N 218.256 1.826 0 40 BDAB CN(C)c1ccc(C(=O)n2ccnc2)cc1 32184611 PKWHVPFMODHPBJ-UHFFFAOYSA-N 215.256 1.638 0 40 BDAB Cc1ccc(C(=O)NCc2ccnn2C)cc1F 30582684 FTFFOKZKFUBOQS-UHFFFAOYSA-N 247.273 1.798 0 40 BDAB COC[C@@H]1CCN(C(=O)Nc2nncs2)C1 20321495 SBIYUZQRSLQHOT-SSDOTTSWSA-N 242.304 1.038 0 40 BDAB Cc1ncsc1C(=O)N1C[C@H](C)O[C@H](C)C1 40529588 LYFHZXULKYLIQX-OCAPTIKFSA-N 240.328 1.701 0 40 BDAB CCN1CCN(c2ccc(C(=O)OC)cn2)CC1 12602 PWLPXAALAIXFHZ-UHFFFAOYSA-N 249.314 1.010 0 40 BDAB NCc1ccc(C(=O)NCc2ccccn2)cc1 22218189 REXJXFNSSMMTOO-UHFFFAOYSA-N 241.294 1.470 0 40 BDAB COc1ccc(CN2C(=O)CCC2=O)cc1 1871973 GXYKEWMYCBTVNR-UHFFFAOYSA-N 219.240 1.344 0 40 BDAB CNC(=S)NCCc1ccc(F)cc1 6639468 IZOMEHOUZNRKLV-UHFFFAOYSA-N 212.293 1.462 0 40 BDAB O=C(O)[C@@H]1CC2=C(CN1)Cc1ccccc12 2046195 WKITUGLGMWDDDS-LBPRGKRZSA-N 215.252 1.443 0 40 BDAB Cc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCC2 2234400 XQHLBCSKYLBDBO-UHFFFAOYSA-N 242.278 1.418 0 40 BDAB C[C@@H]1Oc2ccc(C(=O)O)cc2NC1=O 22995896 JDFHPMWWJCAFQJ-YFKPBYRVSA-N 207.185 1.104 0 40 BDAB in-vitro OCCCC[C@@H]1COC2(CCCC2)O1 4791943 CYDWKQBAALSVFR-SNVBAGLBSA-N 200.278 1.835 0 40 BDAB CC1(C)CC2(CC(C)(C)N1CCO)OCCO2 12402174 OMJHHRSUEOVGMC-UHFFFAOYSA-N 243.347 1.375 0 40 BDAB Fc1ccccc1NC(=S)Nc1nc[nH]n1 6926986 CGZRUVZDQIEZRY-UHFFFAOYSA-N 237.263 1.753 0 40 BDAB CCN1C(=O)C[C@H](Nc2ccc(OC)cc2)C1=O 8704447 HAYDTGBXKIWEBO-NSHDSACASA-N 248.282 1.255 0 40 BDAB Cc1cc(Cl)c(C=O)c(=O)n1CCC(=O)O 61720197 CZYJUSSRFVKLEZ-UHFFFAOYSA-N 243.646 1.097 0 40 BDAB CCN(CC(F)(F)F)C(=O)[C@H]1CCCNC1 42778652 OKENCYUXGIOWGA-QMMMGPOBSA-N 238.253 1.397 0 40 BDAB in-vitro CCCn1ccc(CNCc2ccnn2CC)n1 20349938 SEEPWRYOKPEREP-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB NC(=O)c1cc2ccccc2c(Cl)n1 34978892 UIJJNGNKPYUDMR-UHFFFAOYSA-N 206.632 1.987 0 40 BDAB in-vitro C[C@@H]1C[C@@H](N)CN1C(=O)OCc1ccccc1 107272719 SZKATVWIFUEFDE-ZYHUDNBSSA-N 234.299 1.745 0 40 BDAB CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)CC1 100011344 KRJHRNUTLDTSKY-AOOOYVTPSA-N 228.288 1.919 0 40 BDAB CC1(C)OC(=O)[C@H]2C(=O)O[C@]3(C)CC[C@H]1[C@@H]2C3 100641939 BOGWRXDLEWNHCD-DWURIKNASA-N 238.283 1.670 0 40 BDAB NC(=O)[C@@H]1CCCN(C(=O)CC2CCCC2)C1 58082966 YOMLTRIXQRINGI-LLVKDONJSA-N 238.331 1.291 0 40 BDAB CCCCN(CC(N)=O)Cc1cccc(F)c1 48047745 LYIIGWCVXWOFKO-UHFFFAOYSA-N 238.306 1.913 0 40 BDAB CC1=NNC(=O)[C@H]1Cc1ccc(C)cc1 100028508 HBMUXNKAGJTAHV-NSHDSACASA-N 202.257 1.659 0 40 BDAB CCc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)o1 62119081 OQIUVULSMBSONZ-QMMMGPOBSA-N 237.255 1.389 0 40 BDAB Cc1ccc([C@H](C)NC(=O)c2nccnc2N)o1 58376912 YMPBLJPOWQWHOQ-QMMMGPOBSA-N 246.270 1.451 0 40 BDAB C=CC(=O)N(C)Cc1ccc(OC)c(OC)c1 36334402 OYRMNSPUHMGFLE-UHFFFAOYSA-N 235.283 1.848 0 40 BDAB CCOC(=O)Cc1cncc(Cl)n1 64034042 MXVFGAGOQNLOCD-UHFFFAOYSA-N 200.625 1.236 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1 12916881 URUVZRWDTLPZIQ-SKDRFNHKSA-N 246.310 1.570 0 40 BDAB COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1OC 20392374 XABOWSSKARQWCY-BDAKNGLRSA-N 222.240 1.892 0 40 BDAB C[C@@H](Cc1ccsc1)NS(C)(=O)=O 48840812 DNWWFXDBDABPQW-ZETCQYMHSA-N 219.331 1.228 0 40 BDAB O=C(O)c1nc(NCCCO)c2ccccc2n1 5010800 WNIMXCKOAVQTHU-UHFFFAOYSA-N 247.254 1.122 0 40 BDAB C[C@@H]1CCCN(c2ncc(C(=O)O)cn2)C1 6681901 ZBPJIQBIMIRUJU-MRVPVSSYSA-N 221.260 1.411 0 40 BDAB O=C(O)[C@@H]1CCN(C(=O)c2ccccc2)C1 19686094 GCFZAZFRGJPWMV-SNVBAGLBSA-N 219.240 1.233 0 40 BDAB in-vitro Oc1c2c(nc3nc(C(F)(F)F)nn13)CCC2 16993799 ONVXBYHQOZLYNN-UHFFFAOYSA-N 244.176 1.337 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@@H](n2cncn2)C1 72272163 XZVMFHIUHGJHOD-SNVBAGLBSA-N 236.319 1.488 0 40 BDAB OCCCn1c(-c2ccccc2)n[nH]c1=S 17791123 DUAIEIANMPZQLI-UHFFFAOYSA-N 235.312 1.990 0 40 BDAB CCNC(=O)NCc1ccc(OC)c(C)c1 69705362 FGMRWQLFXHDYTG-UHFFFAOYSA-N 222.288 1.823 0 40 BDAB CCc1nc([C@H](C)NC(=O)NOC)cs1 83830254 PWGGLNYKEGCDCV-LURJTMIESA-N 229.305 1.627 0 40 BDAB CO[C@H](C)c1nc(CC(=O)O)cs1 72312205 OMGMGPBSOPZPML-RXMQYKEDSA-N 201.247 1.478 0 40 BDAB in-vitro O=C(N[C@@H]1CC=CCC1)[C@@H]1CC(=O)N(C2CC2)C1 98012505 ADONLFNLVSMKMB-GHMZBOCLSA-N 248.326 1.222 0 40 BDAB C[C@H]1OCC[C@]1(O)CNCc1ccccc1 98209910 OJZFCODDXKJJIK-YPMHNXCESA-N 221.300 1.316 0 40 BDAB in-vitro CC(C)(C)[C@@H](CCO)NC(=O)c1ccc[nH]1 95993436 FRHRRBZSUJVXMN-SNVBAGLBSA-N 224.304 1.542 0 40 BDAB COC[C@@H](C)NC(=O)Nc1c(C)noc1C 95947697 RZFAAXHVBHYALT-ZCFIWIBFSA-N 227.264 1.448 0 40 BDAB Nc1cc2c(cc1Br)CCC(=O)N2 60280079 DDHASXUWDYBZJF-UHFFFAOYSA-N 241.088 1.916 0 40 BDAB CC1CCN(C(=O)[C@H]2[C@H](C(=O)O)C2(C)C)CC1 34926434 LGBUOOLBRZNYSG-NXEZZACHSA-N 239.315 1.602 0 40 BDAB Nc1[nH]nc2ncc(-c3ccncc3)cc12 34590126 LPKOXKULJTZEBH-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB CN[C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F 521398998 WBKUZPDONICIRE-LURJTMIESA-N 242.241 1.661 0 40 BDAB Cc1cc([C@@H](O)c2ccccc2)c[nH]c1=O 72222718 ZDSGKALGCVWGAK-LBPRGKRZSA-N 215.252 1.765 0 40 BDAB O=C(O)[C@@]12CC[C@@H](CN1)C(F)(F)CC2 75772424 JDBIOMXNUYGVOL-XPUUQOCRSA-N 205.204 1.239 0 40 BDAB OCc1ccc(Oc2ccccc2CO)nc1 70453868 KNHPKEOPZDSWIJ-UHFFFAOYSA-N 231.251 1.859 0 40 BDAB CCCCn1nnn(Cc2ccccc2)c1=N 31912107 ACVIZWZHMFKTID-UHFFFAOYSA-N 231.303 1.407 0 40 BDAB Cc1ccc(CN(C(=O)CN)C2CC2)cc1 32013292 WFTLKLIPSFPXEP-UHFFFAOYSA-N 218.300 1.445 0 40 BDAB Cc1n[nH]c(C(=O)O)c1Cc1ccco1 72220414 VCHLCFKIMQNERR-UHFFFAOYSA-N 206.201 1.600 0 40 BDAB O=C(O)c1conc1[C@H](O)c1ccc(F)cc1 504029136 PSQZAXCEYXOLNZ-SNVBAGLBSA-N 237.186 1.594 0 40 BDAB CCn1cc([C@@H](N)C(F)(F)F)c(C)n1 72209514 QVSNGZAYWNCCPF-SSDOTTSWSA-N 207.199 1.774 0 40 BDAB CCCCN1C(=O)CC[C@@H]1CCC(N)=O 218287815 DXVMDJSQNOQUFG-VIFPVBQESA-N 212.293 1.043 0 40 BDAB CON(C)C(=O)[C@@H]1CCCN1Cc1ccccc1 72015381 MYZQJOMWAANMII-ZDUSSCGKSA-N 248.326 1.671 0 40 BDAB CC(C)(CO)n1c(N)nc2cc(F)ccc21 75947461 WWVGAAZRIPTWJN-UHFFFAOYSA-N 223.251 1.485 0 40 BDAB CCOC(=O)[C@@H](CN)[C@@](C)(CC)N1CCCC1 72210437 DDUUSFCOUXACEG-DGCLKSJQSA-N 242.363 1.389 0 40 BDAB CCOC(=O)c1nc(-c2ccc(OC)cc2)n[nH]1 85385641 MKXAPKYEPDRRCT-UHFFFAOYSA-N 247.254 1.657 0 40 BDAB COC(=O)[C@@H](N)[C@H](C)c1c[nH]c2ccccc12 82299017 MODKVBLBJQCEKA-PELKAZGASA-N 232.283 1.772 0 40 BDAB COc1ccc([C@@H]2C[C@H]2CN)c(OC)c1 41215844 RPNVHDCLEYPKNI-GZMMTYOYSA-N 207.273 1.766 0 40 BDAB COc1ccc(C)cc1C[C@@H](OC)C(=O)O 221800293 RBKUBFUHYADWJC-LLVKDONJSA-N 224.256 1.646 0 40 BDAB Cc1c(C=O)cnn1-c1ccc(Cl)nn1 48218283 UZHOQZRYXZDEND-UHFFFAOYSA-N 222.635 1.437 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCc2ccc(O)cc2C1 41065234 LCKGALBTXKFHAY-RNCFNFMXSA-N 231.295 1.933 0 40 BDAB COC(=O)C(=O)c1ccc(OC)c(C)c1 49814166 NVDZQELLYZHESJ-UHFFFAOYSA-N 208.213 1.359 0 40 BDAB C/C=C(/C)C(=O)NCc1cc(C(=O)O)c(C)o1 195551184 FLKJFIBPIHZDLO-DAXSKMNVSA-N 237.255 1.869 0 40 BDAB Cc1ccc(Cl)c(C(N)=O)c1C(=O)O 227158392 LZNCDSUPLLZNCV-UHFFFAOYSA-N 213.620 1.446 0 40 BDAB Cc1cc2c(cc1F)C(=O)C[C@H](C(=O)O)O2 85399675 WCLVHOJMYMPRGX-SNVBAGLBSA-N 224.187 1.553 0 40 BDAB COC(=O)[C@H]1C[C@H](C)O[C@@H]1C(F)(F)F 225764461 HFYBCNXFHPLOBR-ZLUOBGJFSA-N 212.167 1.515 0 40 BDAB CC(=O)c1ccc(N2CCOCC2=O)c(C)c1 199776268 OEIXKTKWFOPLMY-UHFFFAOYSA-N 233.267 1.561 0 40 BDAB COC(=O)c1ccc2[nH]cc(CO)c2c1 83428707 AOEKDLRKBOVOJA-UHFFFAOYSA-N 205.213 1.447 0 40 BDAB O=C(O)c1cc(Cc2ccccc2F)ncn1 95092971 ZFNRFYPZWIBXFK-UHFFFAOYSA-N 232.214 1.905 0 40 BDAB CCn1nccc1CNC[C@@H]1CCCO1 96033642 UKIFPNXSFNONRS-NSHDSACASA-N 209.293 1.172 0 40 BDAB C[C@H]1CCc2c(O)nc(C(F)(F)F)nc2N1 96517535 HKYPGSSCGYDWTN-BYPYZUCNSA-N 233.193 1.948 0 40 BDAB NCc1cnn(CC(F)(F)C(F)(F)F)c1 96509090 VXLIZNYEANOVSR-UHFFFAOYSA-N 229.152 1.539 0 40 BDAB CC(C)N(Cc1nnn[nH]1)C(=O)CC(C)(C)C 95199862 FZBOXQKAMVFAKS-UHFFFAOYSA-N 239.323 1.373 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccccc1 242688346 VNJDWHIKXSJJGX-RYUDHWBXSA-N 219.284 1.505 0 40 BDAB CC(C)CCNCc1ccn(CCF)n1 256051697 KEMMCNOOQXGMQM-UHFFFAOYSA-N 213.300 1.988 0 40 BDAB Cn1cc(CNC(=O)c2ccc(F)s2)cn1 252499091 RVJIXPKGTPLFSA-UHFFFAOYSA-N 239.275 1.551 0 40 BDAB CCCCC(=O)N1CC2(C[C@@H](OC)CCO2)C1 575405823 UYBAMLJYYQFVNW-NSHDSACASA-N 241.331 1.583 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCCOCC1CC1 66067775 NZBVEIRSFYYKTR-GXSJLCMTSA-N 211.305 1.575 0 40 BDAB O=C(/C=C/c1cccnc1)Nc1c[nH]ccc1=O 69876214 IRLBOVRQQPSEBN-ONEGZZNKSA-N 241.250 1.422 0 40 BDAB FC(F)(F)c1ccnc(N[C@@H]2CCOC2)n1 87788089 ZYOQTNFXWQUAIN-ZCFIWIBFSA-N 233.193 1.696 0 40 BDAB FC(F)(F)O[C@@H]1CCN(Cn2ccnc2)C1 91252397 KXFGIERHWCUZTI-MRVPVSSYSA-N 235.209 1.451 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H](N)CO2)C1 91304416 XRSPAFPVVVLQTD-JOYOIKCWSA-N 242.319 1.114 0 40 BDAB O=C(O)[C@@H](c1ccccc1)C1CCNCC1 82366464 UHLKVWIBIPNNPG-LBPRGKRZSA-N 219.284 1.854 0 40 BDAB Cc1nnc(CNC(=O)c2cccs2)o1 41133856 RGKOWIXILUEFJB-UHFFFAOYSA-N 223.257 1.370 0 40 BDAB Nc1ncc2cc(C(F)(F)F)ccn12 117983053 AGLOZCGCLOFHAR-UHFFFAOYSA-N 201.151 1.935 0 40 BDAB COC(=O)c1c(O)c2ccccc2[n+]([O-])c1C 16249292 KXUOWZWRKVATCV-UHFFFAOYSA-N 233.223 1.274 0 40 BDAB O=C(O)Cc1cc(OC(F)F)c(Cl)cn1 396159934 MRVVQKONQLQSMN-UHFFFAOYSA-N 237.589 1.964 0 40 BDAB O=c1[nH]c2ccccc2c(=O)n1-c1ccco1 1563971 ALNJPTYUOKINFR-UHFFFAOYSA-N 228.207 1.272 0 40 BDAB Cc1cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)n[nH]1 102584242 YGVMJZIRNDXQDC-DTORHVGOSA-N 231.255 1.174 0 40 BDAB C[C@@H](C(N)=O)N1CC=C(c2ccccc2)CC1 7457082 WTXSEWMUMOZPCB-NSHDSACASA-N 230.311 1.650 0 40 BDAB Cc1ccc(O[C@H]2CCN(C(=O)C3CC3)C2)nc1 238819224 CFJFIOQVZYHQRC-LBPRGKRZSA-N 246.310 1.780 0 40 BDAB CCCNC(=O)CCn1ncc2ccccc21 40757841 PXXYKJNFCMPJPI-UHFFFAOYSA-N 231.299 1.953 0 40 BDAB CCOC(=O)c1n[nH]c2ccc(OC)cc12 26896746 LFWBFXSJXLTAIJ-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB in-vitro CN1CCCC[C@@H]1COc1ncc(Cl)cn1 585650780 FCXNAEWPCXNKLY-SNVBAGLBSA-N 241.722 1.993 0 40 BDAB O=c1[nH]c2ccccc2n1[C@@H]1CCCNC1 34593748 WNCXNXMCYPQBPT-SECBINFHSA-N 217.272 1.254 0 40 BDAB O=C(NCCSC1CCCC1)[C@@H]1CCCO1 40082578 ASWNHDKRZFZQNJ-NSHDSACASA-N 243.372 1.957 0 40 BDAB CCOC(=O)CN1CCc2sccc2C1 20362814 OGLIXAQIGGSTCR-UHFFFAOYSA-N 225.313 1.669 0 40 BDAB COc1cc(NN)c(OC)cc1Cl 129428 KEXHIKUMGGYAPR-UHFFFAOYSA-N 202.641 1.643 0 40 BDAB CCC(=O)Nc1cccc(NC(=O)CC)n1 361740 CNJQBOFGJIRZPU-UHFFFAOYSA-N 221.260 1.779 0 40 BDAB COc1ccc2c(c1)sc(=N)n2CCO 82370 OEBOKWNQOQWGSE-UHFFFAOYSA-N 224.285 1.183 0 40 BDAB CC(C)CN1CCN(C(=O)C(C)C)CC1 60795653 WCTWEBSAYAREGX-UHFFFAOYSA-N 212.337 1.443 0 40 BDAB CCC(=O)Nc1ccc(NC(=O)C2CC2)nc1 1358451 SYHIOCSSGWXFDP-UHFFFAOYSA-N 233.271 1.779 0 40 BDAB O=C1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@H]1C2 1653079 ZLGRONYEMIIBEG-KXUCPTDWSA-N 207.273 1.572 0 40 BDAB O=C(Cn1ccccc1=O)c1ccc(F)cc1 1666159 HIJFTKHRMQFZCX-UHFFFAOYSA-N 231.226 1.870 0 40 BDAB N[C@@H](Cc1cccc(Cl)c1Cl)C(=O)O 3679843 NVDAAIHKUHFKOL-ZETCQYMHSA-N 234.082 1.948 0 40 BDAB Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O 12351653 UEKXNTDSZUISKK-UHFFFAOYSA-N 231.255 1.702 0 40 BDAB CN1NC(=O)c2ccccc2N=C1S 6375609 LJWAWOJDLKADQQ-UHFFFAOYSA-N 207.258 1.194 0 40 BDAB O=C(c1ccc(F)cc1)N1CCCC[C@@H]1CO 6505988 JYKYVXVOEXRSGM-GFCCVEGCSA-N 237.274 1.813 0 40 BDAB COC(=O)/C=C/c1ccc(C(=O)OC)cc1 33846648 OHHRWWCYKPUJOW-VMPITWQZSA-N 220.224 1.659 0 40 BDAB in-vitro Cc1ccc2[nH]c(N3CCNCC3)nc2c1 8701157 LRMBCDPHCKDMHP-UHFFFAOYSA-N 216.288 1.281 0 40 BDAB CN(C(=O)n1ccnc1)c1ccccc1 34597143 BJNJXUMEIRTTPI-UHFFFAOYSA-N 201.229 1.988 0 40 BDAB NCc1nc(C23CC4CC(CC(C4)C2)C3)no1 55270098 KQHUJKLXFREFTO-UHFFFAOYSA-N 233.315 1.996 0 40 BDAB Cc1ccc(C[C@@H]2SC(=O)NC2=O)o1 1395336 PMNBXHUCIBNFNJ-ZETCQYMHSA-N 211.242 1.482 0 40 BDAB NC(=O)c1ncc(C(F)(F)F)cc1Cl 1391402 DVUFMZZZAYXFTB-UHFFFAOYSA-N 224.569 1.853 0 40 BDAB CCCN(CCC)c1nc(N)nc(OC)n1 1432575 ZZQCAJDHARGVLJ-UHFFFAOYSA-N 225.296 1.089 0 40 BDAB CCO[C@H](CNC)c1ccccc1OC 50482220 ILPZROBFOHIYAI-GFCCVEGCSA-N 209.289 1.992 0 40 BDAB C[C@@H](Cc1ccccc1)[n+]1cc(N)on1 1516802 UDUSHLMWUKFPIU-VIFPVBQESA-N 204.253 1.348 0 40 BDAB in-man CCn1cc(C(N)=O)c(=O)c2cc(OC)ccc21 22235620 NIJYALJORWFIEV-UHFFFAOYSA-N 246.266 1.129 0 40 BDAB O=C(CCn1cc(Cl)cn1)NC1CC1 27968993 DVUKTDKTBWHBGU-UHFFFAOYSA-N 213.668 1.205 0 40 BDAB CC(C)CN1C[C@@]2(C)CNC[C@](C)(C1)C2 100475523 JFVICDDTHSNTRJ-CHWSQXEVSA-N 210.365 1.964 0 40 BDAB CCCCNC(=O)[C@H](C)NC(=O)C1CCC1 58324939 PTVNLGSBTBWBCB-VIFPVBQESA-N 226.320 1.208 0 40 BDAB CCC(C)(C)NC(=O)c1ccc(=O)n(C)c1 36393811 FQRHORLIJSJURC-UHFFFAOYSA-N 222.288 1.304 0 40 BDAB Cc1cc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@H]3C2=O)no1 101265728 VUIUWTHYORELHD-YJFSRANCSA-N 246.266 1.519 0 40 BDAB COc1cc2ccc(=O)[nH]c2cc1OC 2509987 YCIOUNSWHDKEBM-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB in-vitro CN(C(=O)[C@H]1CCCCN1)C1CCCC1 37092841 KOZABJNKQFFCRO-LLVKDONJSA-N 210.321 1.530 0 40 BDAB O=C([C@H]1Cc2ccccc2O1)N1CCCC1 12973802 TUVMMKGIBTYSIK-GFCCVEGCSA-N 217.268 1.613 0 40 BDAB Cc1ccc(N)cc1N1CC[C@@H](N(C)C)C1 62965704 LUAAVCXAZNVMPC-GFCCVEGCSA-N 219.332 1.718 0 40 BDAB in-vitro CN(C)CCC(=O)c1ccc2c(c1)OCCCO2 4025291 WOCZPXZIZOLRCA-UHFFFAOYSA-N 249.310 1.982 0 40 BDAB biogenic O=C(O)c1c(C(F)(F)F)nc2ncccn12 4025235 MFYCLSPJPLRJFF-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB Cc1ccccc1NCN1C(=O)NC(C)(C)C1=O 4121844 WCKCHJGWOMYXHX-UHFFFAOYSA-N 247.298 1.695 0 40 BDAB COC(=O)c1cc(F)c(-n2cncn2)c(F)c1 4109952 AAGUUHOFEAVCIV-UHFFFAOYSA-N 239.181 1.332 0 40 BDAB OC[C@@H]1Cc2c([nH]c3ccccc23)CN1 39628269 SLRQJRPWAKPLJN-QMMMGPOBSA-N 202.257 1.175 0 40 BDAB COC(=O)c1oc(CNC(C)(C)CO)cc1C 65550602 RCZWCZUQPNFDGR-UHFFFAOYSA-N 241.287 1.235 0 40 BDAB C[C@@H](CNC(=O)c1ccc2cc[nH]c2c1)N(C)C 65587257 UICXOHDIKBNRCQ-JTQLQIEISA-N 245.326 1.848 0 40 BDAB c1cnc(N2CCC[C@H](c3cc[nH]n3)C2)nc1 72357233 RPUJYGOAWKBUNO-JTQLQIEISA-N 229.287 1.584 0 40 BDAB COC(=O)c1[nH]cnc1C(=O)c1ccccc1 6499400 ULXOVZUCUVEHTA-UHFFFAOYSA-N 230.223 1.427 0 40 BDAB Cc1ncsc1CNC[C@H](O)c1ccco1 80190105 IEORUFHUBRZDBA-VIFPVBQESA-N 238.312 1.868 0 40 BDAB Cc1ccccc1[C@](C)(CO)N1CCOCC1 70453409 TYKBWVYDHMWKMJ-AWEZNQCLSA-N 235.327 1.535 0 40 BDAB CCn1ccnc1CNCCn1cc(C)cn1 71872143 ZYQBKXRMKUGQFS-UHFFFAOYSA-N 233.319 1.198 0 40 BDAB C[C@H](O)c1cccc(NC(=O)[C@H]2CCCO2)c1 8723306 YREGUOIXHMAUQI-JOYOIKCWSA-N 235.283 1.857 0 40 BDAB CCNC(=O)CN(CC)CCSCC 71921409 WBPYIANQFZJCFG-UHFFFAOYSA-N 218.366 1.198 0 40 BDAB COc1cc(-c2nnn(C(C)C)n2)cc(N)c1O 72323962 VNSQDWGILSDPRO-UHFFFAOYSA-N 249.274 1.217 0 40 BDAB CC1(C)CCCN(C(=O)C2(C(=O)O)CC2)CC1 87659948 IDRDUKRUEBJBIS-UHFFFAOYSA-N 239.315 1.890 0 40 BDAB O=C(C[C@@H]1CCCCO1)Nc1cnccn1 95944542 LMLKQQKKAYVALY-VIFPVBQESA-N 221.260 1.374 0 40 BDAB CC[C@H](CO)NC(=O)N[C@H]1CCC[C@@H]1SC 74762326 ALYFOSXQXFIXJX-UTLUCORTSA-N 246.376 1.341 0 40 BDAB CCOC(=O)c1nnc2ccccc2n1 26467350 JLCHYYKHFUBNOH-UHFFFAOYSA-N 203.201 1.202 0 40 BDAB C[C@H]1C[C@@H](C)CN([C@@H](C)C(=O)NC2CC2)C1 32751288 QWNJCRWEAKARAU-AXFHLTTASA-N 224.348 1.631 0 40 BDAB CN(C)C(=O)c1ccc2cnncc2c1 408979854 SSWHPQIALZMABL-UHFFFAOYSA-N 201.229 1.332 0 40 BDAB CC(=O)NC1(c2ccccc2)CCN(C)CC1 34529497 UJCSZGOGCMLWTL-UHFFFAOYSA-N 232.327 1.744 0 40 BDAB O=C(c1ccccc1CO)N1CCCC1 34452171 UQOQDGKFCWXHTB-UHFFFAOYSA-N 205.257 1.415 0 40 BDAB Nc1cc2ncc(Br)cn2n1 215221168 LGNSTGKGJCQUTB-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB Cc1cc(CNc2ccccn2)n(C)n1 72226660 DSZNNDLPISETKD-UHFFFAOYSA-N 202.261 1.736 0 40 BDAB N[C@@H](Cc1coc2ccccc12)C(=O)O 38192603 IIQKYWMOMQWBER-VIFPVBQESA-N 205.213 1.387 0 40 BDAB C[C@H](O)c1ccc(OC(C)(C)C(=O)O)cc1 73633254 OZMWKLPYGYMDEJ-QMMMGPOBSA-N 224.256 1.982 0 40 BDAB CCOC(=O)[C@H](CN)C(C)(C)N(CC)CC 72210406 IUKPPKDNBJULLZ-JTQLQIEISA-N 230.352 1.245 0 40 BDAB COc1ccc([C@](C)(C(=O)O)N(C)C)cc1 37357900 XNZTXCNZGNIBDP-GFCCVEGCSA-N 223.272 1.557 0 40 BDAB biogenic Cn1c(-c2ccc3c(c2)OCCO3)n[nH]c1=S 77427033 UGTUEJGOKQHLAG-UHFFFAOYSA-N 249.295 1.916 0 40 BDAB CCCNC(=O)c1cn(-c2ccc(C)cc2)nn1 13355541 YZCITSKIZRJBIK-UHFFFAOYSA-N 244.298 1.716 0 40 BDAB COc1ccccc1OC1(C(=O)O)CC1 85392778 XLJNRHFEGYZVTQ-UHFFFAOYSA-N 208.213 1.691 0 40 BDAB CN(N)c1ncc(Br)cc1F 199546042 MNTKUSCYLAQTRQ-UHFFFAOYSA-N 220.045 1.293 0 40 BDAB CCCCCCNC[C@H](C)C(=O)OC 47219169 HRHBAJGPYRKATQ-JTQLQIEISA-N 201.310 1.965 0 40 BDAB N[C@@H](CC(=O)O)c1cc(F)c(F)cc1F 44196919 GCWLVOHMBBTSHY-QMMMGPOBSA-N 219.162 1.578 0 40 BDAB COCCNC(=O)N[C@H](C)Cc1ccoc1 84733190 UVMGIQXJKNNHCR-SECBINFHSA-N 226.276 1.156 0 40 BDAB COC(=O)[C@@H]1C[C@@H](O)CCN1Cc1ccccc1 141587634 VQNGDZGGEIMHTE-STQMWFEESA-N 249.310 1.185 0 40 BDAB N[C@@H](CC(=O)O)Cc1cc(F)cc(F)c1 238635142 JUZLHHFRXMTMCJ-SECBINFHSA-N 215.199 1.309 0 40 BDAB NCCOCc1nc(C(F)(F)F)cs1 96528178 IMXJQVAIOJOOMZ-UHFFFAOYSA-N 226.223 1.637 0 40 BDAB O=C(c1cnccn1)N1CC[C@@H]2CCCC[C@@H]21 95393445 SMZIESNGAOJOFT-JQWIXIFHSA-N 231.299 1.881 0 40 BDAB Cn1nnnc1-c1cncc(Br)c1 96511313 OKCFTTAKHPNRCG-UHFFFAOYSA-N 240.064 1.035 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1cccc(F)c1 96526098 UORXKGYDDZMKEL-ZJUUUORDSA-N 208.236 1.056 0 40 BDAB CC(C)CNC(=O)[C@H](N)Cc1ccccc1 95210801 WQSJVUMFZCSEKE-GFCCVEGCSA-N 220.316 1.329 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1ccc(Cl)cc1 96526045 YZXKRKDHOQOFIU-VHSXEESVSA-N 224.691 1.571 0 40 BDAB Oc1cccc(CNCc2cnn(CCF)c2)c1 256052296 MTGPXPXAANYCSM-UHFFFAOYSA-N 249.289 1.848 0 40 BDAB C[n+]1ccc2cc3c(c(O)c2c1)OCO3 261828478 PJNJHRXZKIUPSX-UHFFFAOYSA-O 204.205 1.099 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](CO)[C@H]1C2 575441356 GFWXXNIWHNQNTE-IVZWLZJFSA-N 227.304 1.624 0 40 BDAB N[C@H](CCc1ccc(Cl)cc1)C(=O)O 57939257 AQUBLNVPEAFNGD-SECBINFHSA-N 213.664 1.685 0 40 BDAB Cc1nc(SC[C@@H](O)CO)sc1C 79014833 JGWPWYREUSFKMG-ZETCQYMHSA-N 219.331 1.205 0 40 BDAB CCN(CCN1CCOCC1)[C@@H](C)C(C)C 77655298 FTFJNNJWVKJBOI-ZDUSSCGKSA-N 228.380 1.685 0 40 BDAB CNC(=O)CCCN(C)[C@@H](C)c1ccccn1 95435400 JVGPBYFKFGWQQK-NSHDSACASA-N 235.331 1.601 0 40 BDAB C[C@H]1CC[C@H](C)N(Cc2cc(=O)c(O)co2)C1 96441774 STJOBDVPGUQTKJ-UWVGGRQHSA-N 237.299 1.966 0 40 BDAB Cc1ccccc1NC(=O)CNC1CC1 19262816 SNZSRXQBCYFBDI-UHFFFAOYSA-N 204.273 1.686 0 40 BDAB COC(=O)c1c[nH]c(=O)c2c(C)csc12 238334738 SVZNDDIFRYDWIL-UHFFFAOYSA-N 223.253 1.685 0 40 BDAB CC1=CC(=O)O[C@@H]2c3ccccc3N(C)C(=O)[C@@H]12 5416281 GAZRBEUBVQEJKZ-QWHCGFSZSA-N 243.262 1.823 0 40 BDAB CNC(=S)NNc1ccc(Cl)cc1 5566420 CWVQPOXZOJOHNZ-UHFFFAOYSA-N 215.709 1.761 0 40 BDAB Cc1nnc(SCc2csc(N)n2)n1C 1099697 WNYRCBZOOCTODR-UHFFFAOYSA-N 241.345 1.455 0 40 BDAB Sc1nnnn1-c1ccc(Cl)cc1 3623583 QPTIWFZSPZVBEW-UHFFFAOYSA-N 212.665 1.604 0 40 BDAB in-vitro Cc1ccc(O[C@H]2COC[C@H]2N(C)C)nc1 585655023 ROTLSOITJXRDRO-MNOVXSKESA-N 222.288 1.098 0 40 BDAB CCSc1n[nH]c(=O)n1Cc1ccccc1 8752944 CUYKGUPNHIYDSI-UHFFFAOYSA-N 235.312 1.732 0 40 BDAB C[C@H](c1ccc(F)c(F)c1)N(C)CCC(N)=O 23356042 GDGQLTFLHCOGHW-MRVPVSSYSA-N 242.269 1.833 0 40 BDAB COc1ccc(C)cc1N[C@@H]1CC[C@@H]1O 585298849 MVNJUYRZLQVCKK-KOLCDFICSA-N 207.273 1.939 0 40 BDAB O=c1[nH]c(O)nc2nc(C(F)(F)F)ccc12 20282143 CFHGKXKFXKJQSH-UHFFFAOYSA-N 231.133 1.043 0 40 BDAB in-vitro CCCc1noc(CN2CCO[C@@H](C)C2)n1 40489791 YQMGEWFOZLZWNN-VIFPVBQESA-N 225.292 1.243 0 40 BDAB O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@H]1C2 102254265 JDKGICGDAUISTQ-FIQHERPVSA-N 221.300 1.494 0 40 BDAB Cc1nc(N2CCNCC2)nc2c1CCCC2 10493 ARRUGWFKUPFPBR-UHFFFAOYSA-N 232.331 1.073 0 40 BDAB O=S(=O)(NCC1CC1)c1ccc(F)cc1F 91201 GWXJVQJJOBDPMG-UHFFFAOYSA-N 247.266 1.653 0 40 BDAB CCOC(=O)c1cnn(COC)c1C(F)F 79072834 KICFPIZIABJKCT-UHFFFAOYSA-N 234.202 1.601 0 40 BDAB CCOP(=O)(CC[P@@H](=O)O)OCC 2261573 PYHVWWICWTVPRR-UHFFFAOYSA-N 230.137 1.720 0 40 BDAB O=C1NC(=O)[C@H](c2ccc(Cl)c(F)c2)N1 61569599 HCGNGSZSOWPUND-ZETCQYMHSA-N 228.610 1.360 0 40 BDAB CCOc1c(Cl)cc(C(N)=O)cc1OC 6439468 GDGDOQFNHKKSER-UHFFFAOYSA-N 229.663 1.846 0 40 BDAB CNC(=O)COC(=O)/C=C/c1cccs1 12487409 WOMZQNMQIMFIOZ-SNAWJCMRSA-N 225.269 1.051 0 40 BDAB CCCc1ccc(OC[C@@H](O)CN)cc1 8028885 IFHOFCAGQXGAOM-NSHDSACASA-N 209.289 1.338 0 40 BDAB O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 61707544 LWZSQDGTNWMIBK-QMMMGPOBSA-N 232.205 1.671 0 40 BDAB O=C(/C=C/c1ccccc1)N1CC[C@@H](O)C1 61704565 FHARWVZPAKTDJR-NNNHXZLVSA-N 217.268 1.293 0 40 BDAB biogenic Cc1nn(-c2ccccc2)nc1C(=O)N1CCC1 23642213 SRKMYCQUQKJJLJ-UHFFFAOYSA-N 242.282 1.422 0 40 BDAB COC(=O)c1ccc(COC2CCNCC2)cc1 42782952 WGAAAKWKMCNUBU-UHFFFAOYSA-N 249.310 1.742 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(-n2cnnn2)cc1 12592002 OZHXACCJBMXCQG-LDYMZIIASA-N 243.270 1.257 0 40 BDAB CCn1cc(-c2cc(CNC)no2)c(C)n1 26545463 SHRYJSFRFAGJRO-UHFFFAOYSA-N 220.276 1.586 0 40 BDAB O=C(O)CCOc1ccc2c(c1)CCC(=O)N2 12505890 BVFFQLRKJBXBKK-UHFFFAOYSA-N 235.239 1.425 0 40 BDAB O=C(O)C(Cc1ccsc1)C(=O)O 1701425 LQVUCMGPQDQSTL-UHFFFAOYSA-N 200.215 1.076 0 40 BDAB in-vitro CCC(C)(C)NC(=O)[C@@H](C)Sc1cnn[nH]1 95411488 CZXIQLOOUUKAAH-SSDOTTSWSA-N 242.348 1.590 0 40 BDAB CC(C)(C)c1cc(N)n(-c2ncccn2)n1 35731041 MTKDCIMCMVHWMT-UHFFFAOYSA-N 217.276 1.542 0 40 BDAB in-vitro CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)O 3258179 ZMUWHSNIDREDKT-JTQLQIEISA-N 239.246 1.665 0 40 BDAB in-vitro N[C@H](CCCCCCCC(=O)O)C(=O)O 2108714 OZELAETXNOXZOK-MRVPVSSYSA-N 217.265 1.214 0 40 BDAB biogenic C[C@H](NC(=O)/C=C/c1ccco1)[C@H]1CCCO1 27915775 JTYLWCCAOTYCCT-SKBQGCEYSA-N 235.283 1.977 0 40 BDAB CCc1ccc(C(=O)NC(C)(C)C(=O)OC)o1 36397045 NHLOCKCDGUKCIB-UHFFFAOYSA-N 239.271 1.523 0 40 BDAB Cc1nnc(NC(=O)C2CCCC2)s1 3353013 XMRKEAHNUHOMFY-UHFFFAOYSA-N 211.290 1.975 0 40 BDAB OCc1nc(-c2ccccc2Cl)no1 36757607 ZFJFJILPELYHKT-UHFFFAOYSA-N 210.620 1.882 0 40 BDAB in-vitro NCCCN(Cc1ccco1)C[C@H]1CCCO1 45796284 OZKPEICSLPFZDA-CYBMUJFWSA-N 238.331 1.609 0 40 BDAB CC1(C)CNCCSCCNCCSC1 68604762 DDBMNZRWGASQNT-UHFFFAOYSA-N 248.461 1.672 0 40 BDAB C[C@@H]1c2cccn2CCN1C(=O)c1cnccn1 29379020 ZAUJNGCAZKEGRI-SNVBAGLBSA-N 242.282 1.495 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@H](C(=O)O)C2)c1 11891272 VHZKZWLSVHAKOZ-LBPRGKRZSA-N 247.294 1.932 0 40 BDAB O=c1[nH]c(CN2CCCCC2)nc2ccccc12 19230010 VKGCRVIULOTJLV-UHFFFAOYSA-N 243.310 1.909 0 40 BDAB in-vitro CC(C)CNC(=O)CN(C)c1ccccc1 48614033 TYZITAWUGWKVOY-UHFFFAOYSA-N 220.316 1.895 0 40 BDAB Cc1ccc(C[C@H](N)C(=O)O)cc1C(F)(F)F 38529705 GRXCAPPJSLZHME-VIFPVBQESA-N 247.216 1.968 0 40 BDAB CC(=O)NC(=S)Nc1ccc(C)cc1O 21596474 RVXQDHWMZMGCDJ-UHFFFAOYSA-N 224.285 1.534 0 40 BDAB CSCC[C@H](CO)N[C@H]1CCCSC1 97084641 ZGOUXWWBODZQFY-ZJUUUORDSA-N 235.418 1.586 0 40 BDAB O=C(O)C1CCN(c2ncnc3c2CCC3)CC1 61276014 KRBWNDVYLPIBGY-UHFFFAOYSA-N 247.298 1.266 0 40 BDAB Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)n1 71280738 SYPYJNAYWUJYMG-ZJUUUORDSA-N 248.282 1.685 0 40 BDAB Cc1ccccc1-n1ccnc1SCC(N)=O 4248628 XRMDSERQYZAZQS-UHFFFAOYSA-N 247.323 1.758 0 40 BDAB CCNC(=S)Nc1ccc2c(c1)OCCO2 13790782 WEOUNJMEBDIKJN-UHFFFAOYSA-N 238.312 1.764 0 40 BDAB CC(C)(C)CC(C)(C)NS(C)(=O)=O 13939127 YDGWZTQORFEMST-UHFFFAOYSA-N 207.339 1.750 0 40 BDAB CC(C)CCN1CCN(C(=O)N(C)C)CC1 65494152 ZWMCPWLJYCFUTK-UHFFFAOYSA-N 227.352 1.332 0 40 BDAB C[C@@H](c1ccccc1F)[S@](=O)CCO 97046669 DTOHWZTUGKGUKF-RTHLEPHNSA-N 216.277 1.628 0 40 BDAB COC(=O)Cc1cc(=O)oc2cc(C)cc(O)c12 5612125 OCOWTPFGRVWMLA-UHFFFAOYSA-N 248.234 1.523 0 40 BDAB CCOC(=O)c1cnc(NC(C)C)nc1N 19796919 SMBWHHZRFSRZKR-UHFFFAOYSA-N 224.264 1.056 0 40 BDAB CC[C@@H](NC(=O)N1CCC(CO)CC1)C(C)C 66368540 KJHLWRPXSQDSRA-GFCCVEGCSA-N 242.363 1.835 0 40 BDAB COCCS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 72230366 JFMOOWPVGHNOCH-GMTAPVOTSA-N 249.376 1.377 0 40 BDAB O=C(CN1CCOCC1)c1ccc(Cl)cc1 25778973 DELXGZRNWJYAGQ-UHFFFAOYSA-N 239.702 1.855 0 40 BDAB CCCN1C(=O)N/C(=C/c2ccccc2)C1=O 409231591 KELQGKMLKSALQW-PKNBQFBNSA-N 230.267 1.989 0 40 BDAB CCn1cc(CNC(=O)Cc2cccs2)cn1 27918697 ZJWKFUVYDYWEGY-UHFFFAOYSA-N 249.339 1.823 0 40 BDAB COC[C@@H](C)NC(=O)Nc1ccccc1OC 18177927 PGFIBZRHXNGSNS-SECBINFHSA-N 238.287 1.852 0 40 BDAB CC(C)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 67800934 ZAKSXYZRRWKMGM-SNVBAGLBSA-N 228.336 1.994 0 40 BDAB CN1CCN(c2cccc(C(=O)O)c2)C1=O 82656367 ZTXCVXQYBHQTJL-UHFFFAOYSA-N 220.228 1.257 0 40 BDAB NC(=O)[C@@H]1C[C@@]12CCCc1ccccc12 95404727 TZXXNVLCOUTFAV-WCQYABFASA-N 201.269 1.766 0 40 BDAB CC[C@@](C)(C(=O)O)N1C[C@H](C)O[C@H](C)C1 22122842 OUPSSSAVPJVFLA-NGZCFLSTSA-N 215.293 1.349 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=N)N 66055342 VTJULCNKQLRXFZ-JQWIXIFHSA-N 217.316 1.690 0 40 BDAB CNc1ncc(CNCCc2ccccc2)cn1 62717438 NIEVAXGASVLAIP-UHFFFAOYSA-N 242.326 1.851 0 40 BDAB COc1ccc([C@H]2CC[C@@H](CO)N2)cc1 213518032 MMWBYNKOFUNQKW-CMPLNLGQSA-N 207.273 1.481 0 40 BDAB CCNS(=O)(=O)c1ccc(C)c(Cl)c1 75922620 IXGKOSPGDFSZSC-UHFFFAOYSA-N 233.720 1.947 0 40 BDAB O=C(c1c[nH]nc1[C@@H]1CCCNC1)N1CCCC1 72345679 HSTRQNCIFVTFCY-SNVBAGLBSA-N 248.330 1.113 0 40 BDAB COc1ccc(C)cc1CNCCCN 37713633 CAKONAMRGDIMOQ-UHFFFAOYSA-N 208.305 1.442 0 40 BDAB CNC(=O)c1cccc(Br)c1F 75852451 ARXAOHLIEYXXNT-UHFFFAOYSA-N 232.052 1.948 0 40 BDAB Clc1cncc(OC[C@@H]2CCCNC2)n1 42783010 CABMUMKPUCLVEL-MRVPVSSYSA-N 227.695 1.508 0 40 BDAB CN1C[C@H](c2ccc(F)cc2)[C@H](CN)C1 225607229 VFJQQDKNVMXPLG-ZYHUDNBSSA-N 208.280 1.430 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1[nH]nc2c1CNCC2 42783797 FCWXTIPYTRJIMH-SECBINFHSA-N 248.330 1.070 0 40 BDAB O=C(O)c1nc(C(F)(F)F)ccc1F 47218645 SVXHKNUBOYNCCU-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB CCc1ccc(OCCNC(=O)COC)cc1 225163110 BBCMUZWVJWAOCA-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB O=C(NCc1ccc[nH]1)c1ccccn1 41567410 VPPNIMKJIMTVGR-UHFFFAOYSA-N 201.229 1.340 0 40 BDAB O=C(NC1CC1)c1cn(-c2ccccc2)cn1 227115938 NRWXBIQSOUXCMI-UHFFFAOYSA-N 227.267 1.765 0 40 BDAB CC1(C)OC[C@@H]2C[C@]21NC(=O)Nc1ccnnc1 529121108 RPQSDXLCFFSFEQ-UFBFGSQYSA-N 248.286 1.166 0 40 BDAB CC1(C)CN(C(=O)[C@@H]2CCOC2)CCS1 89919591 XRKOMEPNLFOVAT-SECBINFHSA-N 229.345 1.377 0 40 BDAB COc1cc(OC)cc(C2(CN)CC2)c1 82940354 HYYVFWWHGKHNTQ-UHFFFAOYSA-N 207.273 1.694 0 40 BDAB COc1ccccc1-n1ccnc(Cl)c1=O 96516326 SVZUZWAWRXBAFX-UHFFFAOYSA-N 236.658 1.895 0 40 BDAB CSCC[C@H](N)CN1CCCCCC1 96523854 NRNUYOIZDFSDNH-NSHDSACASA-N 216.394 1.943 0 40 BDAB Cn1nnc(C(Cl)(Cl)Cl)n1 95116258 JHKOSHOQLUZCQU-UHFFFAOYSA-N 201.444 1.037 0 40 BDAB CCS(=O)(=O)C[C@@H](N)c1ccccc1F 96524756 JFJJNAOKCNWUOB-SNVBAGLBSA-N 231.292 1.260 0 40 BDAB O=C(C(F)F)N1CCC2(CCCNC2)CC1 96047363 VOGAZENPGPMQFO-UHFFFAOYSA-N 232.274 1.244 0 40 BDAB Cc1ccccc1[C@@H](O)[C@H](C)S(C)(=O)=O 96519355 PAPAKOZLGICYRY-ONGXEEELSA-N 228.313 1.462 0 40 BDAB O=C(c1cnccn1)N1CC[C@@H]2CCCC[C@H]21 95393447 SMZIESNGAOJOFT-CMPLNLGQSA-N 231.299 1.881 0 40 BDAB COc1ccc(C)nc1NC(=O)c1cnccn1 96445655 AGFOKHZZLJFNTC-UHFFFAOYSA-N 244.254 1.441 0 40 BDAB COC[C@@H]1CN(Cc2ccoc2)Cc2ccnn21 247835752 JDRUIYPDZYZUSB-ZDUSSCGKSA-N 247.298 1.679 0 40 BDAB CC(=O)N1CCC[C@](C)(c2nnc(C)o2)C1 257334448 YFXSFICDXUXCDO-NSHDSACASA-N 223.276 1.278 0 40 BDAB Cc1nc([C@H]2CCCNC2)cc2cncn12 257319377 VSDPNTPNLOWBPP-JTQLQIEISA-N 216.288 1.505 0 40 BDAB Cc1nnc(NCC2(n3cccn3)CC2)nc1C 1336728944 JDYSJXNEFGJUDP-UHFFFAOYSA-N 244.302 1.286 0 40 BDAB COC(=O)c1c[nH]c(Cc2ccccc2)n1 51170813 YVOMEVFUFWTVFC-UHFFFAOYSA-N 216.240 1.787 0 40 BDAB Clc1ncc(Br)c2ncnn12 82342677 KOTATKSHJBXKKA-UHFFFAOYSA-N 233.456 1.540 0 40 BDAB Cc1csc(C(=O)N2CCN(C)CC2)c1 82303449 QHPYTURMTVJDTH-UHFFFAOYSA-N 224.329 1.444 0 40 BDAB Cn1c(N=c2[nH]ncs2)nc2ccccc21 1888904156 CDXLBHSRXZMRAI-UHFFFAOYSA-N 231.284 1.590 0 40 BDAB Cc1csc2c(C(=O)O)c[nH]c(=O)c12 238554138 FQYVEDYOXWTALX-UHFFFAOYSA-N 209.226 1.596 0 40 BDAB CCN[C@@H]1OC(=O)c2c1ccc(OC)c2OC 20227198 HKRDOLCIOHDQIR-LLVKDONJSA-N 237.255 1.482 0 40 BDAB Cc1cc(N2CCN(C)CC2)nc(C2CC2)n1 264613475 GHKPRPNLHUXKDI-UHFFFAOYSA-N 232.331 1.414 0 40 BDAB CN(C)CN1C(=O)C[C@H](c2ccccc2)C1=O 5552270 SPHBSPQGKZIDTK-LLVKDONJSA-N 232.283 1.048 0 40 BDAB COC(=O)[C@@H]1CCc2nnc(-c3ccccc3)n21 5892340 AMTYBEMFFVEGHG-JTQLQIEISA-N 243.266 1.605 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2c(F)cccc2F)C1 11920026 OHDMOKNRYANDRG-QMMMGPOBSA-N 240.253 1.272 0 40 BDAB Cn1nc(C2CC2)cc1CN1CCC(N)CC1 12396958 NGPWYWMHDKINCA-UHFFFAOYSA-N 234.347 1.221 0 40 BDAB CC(C)NC(=O)c1ccc2c(c1)OCCCO2 12871243 XLQKRBZYONOJKU-UHFFFAOYSA-N 235.283 1.986 0 40 BDAB Cc1cc(-c2cc(N)c(=O)[nH]n2)c(C)o1 19567710 VLWVAAXATBUDLV-UHFFFAOYSA-N 205.217 1.229 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CN)C2(CCC2)C1 575447783 VKMDKKHRQMROON-JTQLQIEISA-N 240.347 1.982 0 40 BDAB Cc1nnc(O[C@H]2CCC[C@@H]2N(C)C)s1 585652158 LMNOZMREDBYTBD-IUCAKERBSA-N 227.333 1.708 0 40 BDAB CCOC(=O)c1coc(CN2CCOCC2)c1 25500860 LZYMHDBSEPGOST-UHFFFAOYSA-N 239.271 1.289 0 40 BDAB COC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1 24045685 DOSMXZGXBDKHPA-NSHDSACASA-N 239.315 1.731 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccc(C)cc1C 100487226 NBMVKWZVBCWVIN-UHFFFAOYSA-N 234.251 1.618 0 40 BDAB Cc1ccc(CN2C(=O)CNC2=S)cc1 127673 KZOVVIVTPBAMIA-UHFFFAOYSA-N 220.297 1.212 0 40 BDAB Cn1c(NC(=O)C2CC2)nc2ccccc21 27923834 JBMGVMUKQFIEJD-UHFFFAOYSA-N 215.256 1.922 0 40 BDAB O=c1ccc2cccc(N3CCNCC3)c2o1 4465 MTYYDFXUUJQQRS-UHFFFAOYSA-N 230.267 1.203 0 40 BDAB in-man CSCC[C@H](N)C(=O)N(C)CC(F)(F)F 40464066 WAYLEBXUWVIUGZ-LURJTMIESA-N 244.282 1.088 0 40 BDAB COC(=O)CCCNC(=O)c1cccc(C)c1C 40460736 BAKOAVFYMHZBJH-UHFFFAOYSA-N 249.310 1.986 0 40 BDAB Cc1nccc2nc(N3CCOCC3)ccc12 20387869 CEJHFAISINHPNQ-UHFFFAOYSA-N 229.283 1.775 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2ccccc2)O1 345571 LRMTVZBRYDTDCU-PSASIEDQSA-N 206.197 1.375 0 40 BDAB O=C(NCc1cc[nH]n1)Nc1ccccc1F 32927897 YYCRMFWOAAGEOL-UHFFFAOYSA-N 234.234 1.871 0 40 BDAB O=C(Nc1nccs1)c1ccc[n+]([O-])c1 22023920 BJIINTARANURJF-UHFFFAOYSA-N 221.241 1.029 0 40 BDAB CC1(C)c2ccccc2N2CC(=O)N[C@@]21C 519017 ANDVWYQSSJIROH-ZDUSSCGKSA-N 216.284 1.630 0 40 BDAB biogenic CCOC(=O)c1cc(-c2cccnc2OC)on1 1857794141 WAATYUFDIUYANT-UHFFFAOYSA-N 248.238 1.922 0 40 BDAB Cc1ccnc(NC(=O)C[C@H](C)n2cncn2)c1 8714322 RYUOHTARFDOBLX-JTQLQIEISA-N 245.286 1.571 0 40 BDAB C[C@H](C(=O)Nc1cccc(CN)c1)n1cccn1 22211800 AEFLDURKLNJTLF-SNVBAGLBSA-N 244.298 1.542 0 40 BDAB in-vitro COC(=O)[C@]1(CCC(C)=O)CC[C@@H](C)C1=O 1715877 SHCKSZVVWALRFG-PELKAZGASA-N 226.272 1.514 0 40 BDAB Cc1cc(C(F)(F)F)nn1Cn1ccc(N)n1 2535115 YLUILFRYMIKJRJ-UHFFFAOYSA-N 245.208 1.495 0 40 BDAB O=C1NC(=O)[C@@H](c2ccc(Cl)c(F)c2)N1 61569597 HCGNGSZSOWPUND-SSDOTTSWSA-N 228.610 1.360 0 40 BDAB CCCOc1ccc(C(=O)n2cnnc2N)cc1 4734875 ZFHUMLJQXYYWQI-UHFFFAOYSA-N 246.270 1.338 0 40 BDAB Cc1cccc(CC(=O)N2CCC[C@H]2CN)c1 104316721 XPFKQVJBGBQSCN-ZDUSSCGKSA-N 232.327 1.487 0 40 BDAB NC(=O)CSCCn1ccc2c1CCCC2 6238295 OSZMFZKKSKNMNV-UHFFFAOYSA-N 238.356 1.585 0 40 BDAB CCOc1ccc(CNn2cnnc2)cc1OC 7541656 RUKTWCVNISXMKJ-UHFFFAOYSA-N 248.286 1.429 0 40 BDAB COC[C@@H](C)NC(=O)NCc1ccco1 57769869 BKIBJGZUIDNTHB-MRVPVSSYSA-N 212.249 1.114 0 40 BDAB COc1ccccc1[C@@H]1CCC(=O)NC1=O 57939534 OFWUGJVIHNKZSV-VIFPVBQESA-N 219.240 1.215 0 40 BDAB O=C(O)C1=C[C@@H]2[C@H]3C=C[C@@](C(=O)O)(C3)[C@@H]2C1 104132552 MGOBPYANXHWPME-YLJFRXORSA-N 220.224 1.294 0 40 BDAB O[C@H]1CC[C@H](Nc2ccnc(Cl)n2)CC1 100188437 NCDHUGJWJFVPLF-OCAPTIKFSA-N 227.695 1.845 0 40 BDAB O=C(NCc1cccs1)NC[C@@H]1CCOC1 44948631 FOXBGBJDRUKISY-VIFPVBQESA-N 240.328 1.584 0 40 BDAB O=C(NCCc1ccccn1)C1CCOCC1 58377604 AMSYCYAODHAMBF-UHFFFAOYSA-N 234.299 1.167 0 40 BDAB COC(=O)CC[C@H]1CCCCC12OCCO2 2250449 XWPBZEDITVJGCK-SNVBAGLBSA-N 228.288 1.873 0 40 BDAB CCC(=O)NCCCN1CCc2ccccc2C1 46239338 AGNLOCYNLBPIEQ-UHFFFAOYSA-N 246.354 1.961 0 40 BDAB CC[C@H](C(=O)O)N(C)Cc1scnc1C 82633596 YIHYXSHZSIYUAB-MRVPVSSYSA-N 228.317 1.747 0 40 BDAB O=C(O)[C@H]1CCCCN1Cc1ccncc1 3755747 PTRJRQVGESTROB-LLVKDONJSA-N 220.272 1.521 0 40 BDAB in-vitro COC(=O)c1cccc(N[C@H]2CCOC2)c1 70965327 QISOEYIYTGVNIX-NSHDSACASA-N 221.256 1.674 0 40 BDAB CCNCC(=O)Nc1ccc2c(c1)OCCO2 3886914 JJHSEKNXDPQZTE-UHFFFAOYSA-N 236.271 1.006 0 40 BDAB in-vitro C[C@@H]1C[C@H](OC[C@H](O)CN)CC(C)(C)C1 3865967 KXHDTRSUOYXLSW-MXWKQRLJSA-N 215.337 1.537 0 40 BDAB COCCCNC(=O)N[C@H](C)c1cccnc1 13331916 YEXOXTPYQRCETF-SNVBAGLBSA-N 237.303 1.478 0 40 BDAB Nc1nnc([C@@H]2Cc3ccccc3O2)o1 19396477 WIRXXPMFPSECKP-QMMMGPOBSA-N 203.201 1.328 0 40 BDAB in-vitro CN(C)CCNC(=S)NCc1cccs1 6226464 WUZIGTBKODRCHQ-UHFFFAOYSA-N 243.401 1.274 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC12CCNCC2 71373379 ZVFIWIQKOQJBCE-VIFPVBQESA-N 226.320 1.653 0 40 BDAB CCOc1ccccc1C(=O)N1CCN(C)CC1 5593128 APPJMAWTOLQTPD-UHFFFAOYSA-N 248.326 1.473 0 40 BDAB C[C@H](OC(=O)c1ccoc1)C(=O)NC(C)(C)C 16158991 FLWROYDEPAZBID-QMMMGPOBSA-N 239.271 1.740 0 40 BDAB COCCCNc1cc(C(N)=O)ccc1OC 96427510 JSKXKKYSYFLWPM-UHFFFAOYSA-N 238.287 1.243 0 40 BDAB C[C@@H](CCC(=O)O)NC(=O)C1CCCC1 69837797 FOLFARSSFPJKJM-QMMMGPOBSA-N 213.277 1.546 0 40 BDAB CN(C(=O)[C@H]1CCCN1)c1ccccc1F 67803700 DYCCGNGFIHFNHF-SNVBAGLBSA-N 222.263 1.541 0 40 BDAB Cc1cnccc1NC(=O)CCCC(=O)O 82523220 BCQXSCASAWPCDK-UHFFFAOYSA-N 222.244 1.583 0 40 BDAB CON(C)C(=O)Cc1c(F)cccc1F 87037506 WTZYIIJRZRGMGO-UHFFFAOYSA-N 215.199 1.527 0 40 BDAB in-vitro C[C@@H](Oc1ccc(OCC(F)F)cc1)C(N)=O 97049969 VCYDZTISBFMHAP-SSDOTTSWSA-N 245.225 1.583 0 40 BDAB O=C(O)c1ccc(Cn2ccnn2)cc1 72226082 FRDJARYUYLORJD-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB in-vitro CC(C)c1noc(N2CC[C@]3(CCOC3)C2)n1 84631142 YRUIQOMDWWEVFL-LBPRGKRZSA-N 237.303 1.810 0 40 BDAB CC[C@H](N[C@@H]1CCN(C2CC2)C1)[C@@H]1CCOC1 95421875 WECVSHNSFICIFE-BZPMIXESSA-N 238.375 1.628 0 40 BDAB CC(C)C[C@H](CCO)CNC(=O)NCC1CC1 73587467 GGDCKADHNOYVBF-LBPRGKRZSA-N 242.363 1.740 0 40 BDAB C[C@@]1(CO)CCCN1C(=O)NCc1cccnc1 95946279 GSYWHCSDQHOIQG-ZDUSSCGKSA-N 249.314 1.138 0 40 BDAB Cc1ccc(C)n1CC(=O)NCc1cccnc1 74694268 QZZZMBDCZUAHHI-UHFFFAOYSA-N 243.310 1.816 0 40 BDAB Cc1ccc([C@@H]2CN(CC(N)=O)CCO2)c(C)c1 75787504 NHRMDSLQLCFTGK-ZDUSSCGKSA-N 248.326 1.162 0 40 BDAB CCc1nc([C@H]2CCCN2Cc2ccon2)no1 76019775 NGHYTSPCRPPUCU-SNVBAGLBSA-N 248.286 1.957 0 40 BDAB CCOC(=O)Cn1ccc(=O)c2ccc(F)cc21 64874583 UUMFBOHWQSZZBG-UHFFFAOYSA-N 249.241 1.704 0 40 BDAB O=C(Nc1ccccn1)c1ccc(=O)[nH]c1 20304913 YQHVAQFERDLKLX-UHFFFAOYSA-N 215.212 1.022 0 40 BDAB O=C(O)/C=C/c1cnc([C@H]2CCCO2)nc1 26505695 UVOCMIIISAGEDI-CDAZIORVSA-N 220.228 1.426 0 40 BDAB COC(=O)[C@H](Cc1ccccc1)C(C)=O 37627241 WYOAKCUFYGFYGW-LLVKDONJSA-N 206.241 1.607 0 40 BDAB CCOC(=O)c1ccc(OCC(N)=S)cc1 38478311 XLHKQJIAVBGZQP-UHFFFAOYSA-N 239.296 1.528 0 40 BDAB OCCCc1cnn(-c2ccccc2)c1 34477646 MVDPUYNGFWJESA-UHFFFAOYSA-N 202.257 1.797 0 40 BDAB C[C@H](c1ccccn1)N(CC(=O)O)C1CC1 79421874 WHQKEVNWAATZMO-SECBINFHSA-N 220.272 1.692 0 40 BDAB O=C(O)CCC(=O)C(=O)Nc1ccccc1 34267448 UKSRRIXFADMRAO-UHFFFAOYSA-N 221.212 1.059 0 40 BDAB O=C(Nc1ccc2c(c1)CCO2)[C@@H]1CCCO1 31342811 JSKVEEQVLPPFEU-LBPRGKRZSA-N 233.267 1.739 0 40 BDAB Cc1cn(Cc2ccc(F)cc2)nc1N 35655702 KFPBTYZMMMBFQZ-UHFFFAOYSA-N 205.236 1.961 0 40 BDAB O=S(=O)(c1cn[nH]c1)N1CCc2ccccc21 37731504 HLRJDNYBHTZLHM-UHFFFAOYSA-N 249.295 1.161 0 40 BDAB CCOC(=O)Cn1cc(Cc2ccccc2)nn1 72159590 MYRVHDNZPCHLCU-UHFFFAOYSA-N 245.282 1.432 0 40 BDAB C[C@@H]1NCCC[C@H]1N(C)C(=O)OC(C)(C)C 217677983 NWFQIKRLZPHXDX-VHSXEESVSA-N 228.336 1.994 0 40 BDAB Cc1cc(N)ccc1Sc1ncn[nH]1 36950297 JTCVSKPXZDAKEH-UHFFFAOYSA-N 206.274 1.847 0 40 BDAB CC(C)(C)c1cnc(Cn2ccnn2)o1 128045060 OBNJLZLMHIDZJN-UHFFFAOYSA-N 206.249 1.612 0 40 BDAB Cc1nccc([C@H]2CN(CC(C)C)CCO2)n1 72383186 ASJKPQDHKYFWRC-CYBMUJFWSA-N 235.331 1.814 0 40 BDAB O=C(NCc1ccccc1)N[C@@H]1CCC[C@@H](O)C1 75156831 AQBWQRAPVHVLDS-CHWSQXEVSA-N 248.326 1.789 0 40 BDAB O=C1[C@H]2CCCC[C@@H]1CC[C@H]2N1CCOCC1 45027878 SNFCONHORNRIMQ-FRRDWIJNSA-N 237.343 1.857 0 40 BDAB CCOC(=O)c1ccc(-n2cccn2)c(N)c1 41079626 WRSATBVLDOKSTD-UHFFFAOYSA-N 231.255 1.631 0 40 BDAB C[C@@H](Oc1cc(N)ccn1)C(F)(F)F 85421090 AFWCFJAEVCGHTA-RXMQYKEDSA-N 206.167 1.993 0 40 BDAB CN1C(=O)C=C[C@H]2C=Cc3cccnc3[C@@H]21 223812957 IRQBXFVTANFBKO-ZWNOBZJWSA-N 212.252 1.794 0 40 BDAB O[C@@H](c1ccc2c(c1)OCO2)c1ccccn1 84934917 IPKVKARFMOMCBV-ZDUSSCGKSA-N 229.235 1.892 0 40 BDAB COC(=O)[C@@H]1CCCN1c1cccc(C(=O)O)c1 82714185 UVYGYTWVMVHXSE-NSHDSACASA-N 249.266 1.527 0 40 BDAB CN(C)[C@@H](Cc1ccccc1F)C(=O)O 41225380 IHRSBMYRQHCVTJ-JTQLQIEISA-N 211.236 1.383 0 40 BDAB C[C@H]1CNCCN1CCCc1ccccc1 41232110 PLDXPZMYCKMIKL-ZDUSSCGKSA-N 218.344 1.913 0 40 BDAB COC(=O)[C@@H](CCF)NC(=O)OC(C)(C)C 199820018 RQZWSZHMGASCML-SSDOTTSWSA-N 235.255 1.412 0 40 BDAB C[C@@H](N)c1n[nH]c(CNc2ccccc2)n1 95534649 RAZSVJMFTQVRHB-MRVPVSSYSA-N 217.276 1.437 0 40 BDAB Cn1cccc1-c1nc([C@H]2CCCCN2)no1 96511463 MNRBFQOWGZMKEK-SECBINFHSA-N 232.287 1.890 0 40 BDAB CN(C)c1ncnc2c1CCN(CC1CC1)CC2 96187685 AFWGLJCHHHTPQE-UHFFFAOYSA-N 246.358 1.353 0 40 BDAB CNC[C@@H]1C[C@@H]1CN1Cc2ccccc2C1 96509361 CHBIEADHJMWUNG-UONOGXRCSA-N 216.328 1.858 0 40 BDAB NCC1(Cc2ccncc2)CCOCC1 98214158 AXTDLRRBIDPQNE-UHFFFAOYSA-N 206.289 1.380 0 40 BDAB NCC(=O)c1ccccc1Br 90225647 YURHFZWNMZMZBM-UHFFFAOYSA-N 214.062 1.591 0 40 BDAB CCOC(=O)c1[nH]nc(OC)c1Cl 96509291 AMVNYVWQHNGJDZ-UHFFFAOYSA-N 204.613 1.248 0 40 BDAB CS(=O)(=O)c1ccc(C2OCCO2)c(F)c1 90557839 PIOWQEXPUUWWKL-UHFFFAOYSA-N 246.259 1.275 0 40 BDAB C[C@H]1CC[C@@H]1NC(=O)N1CCC(F)(F)C1 334683510 OIPKPDSROWCTSD-YUMQZZPRSA-N 218.247 1.836 0 40 BDAB Cn1cc(N)c(Oc2ccc3c(c2)OCO3)n1 95836583 MGBFRRPBOHFZHW-UHFFFAOYSA-N 233.227 1.523 0 40 BDAB CO[C@@H]1CN(Cc2ccco2)Cc2ccnn2C1 247830421 HLHPYJGJBGTTLB-CYBMUJFWSA-N 247.298 1.507 0 40 BDAB Nc1nc(Cl)nc(C(F)(F)F)c1N 1687790 VKQHUGOEOGTPAI-UHFFFAOYSA-N 212.562 1.313 0 40 BDAB CC1(C)CC2(C[C@@](C)(CN)C1)OCCO2 5496774 JTYLJEBZYKPFNI-NSHDSACASA-N 213.321 1.905 0 40 BDAB CC(C)N[C@H]1CCN(c2ccc(N)cn2)C1 256052020 LOEVDIIMFACTKM-NSHDSACASA-N 220.320 1.241 0 40 BDAB Cc1c(NC(=O)OCC(C)C)sn[n+]1C 256055814 VIGGFZQRAQYMFS-UHFFFAOYSA-O 230.313 1.481 0 40 BDAB CCOC(=O)CC1C[C@@H]2CC[C@H](C1)N2C 39075748 FEXIQRWMZBXNCT-FGWVZKOKSA-N 211.305 1.812 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)[C@H]1CC(=O)N(C(C)C)C1 42645624 HHTIRPMDMVELSY-ZJUUUORDSA-N 226.320 1.158 0 40 BDAB NCCc1cccc(I)c1 44236509 WXEURTUDSSXUDL-UHFFFAOYSA-N 247.079 1.792 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@H]2[C@@H]1C2(F)F 57219037 OAFFMNISYRLCSH-NKWVEPMBSA-N 234.246 1.213 0 40 BDAB Fc1ccccc1-n1cnnc1[C@H]1CCCN1 82546385 LXWQVHRYFQOPKM-SNVBAGLBSA-N 232.262 1.831 0 40 BDAB C[C@H](C(=O)O)[C@@H](C)NC(=O)OC(C)(C)C 39094022 VZHAMECIWIQGRU-NKWVEPMBSA-N 217.265 1.620 0 40 BDAB in-vitro COCC1CCN(C(=O)C(C)(C)C)CC1 78468166 PRVCWCABWPSZSS-UHFFFAOYSA-N 213.321 1.918 0 40 BDAB Cc1cc(CNC(=O)[C@H](C)Cn2cccn2)on1 19120384 BQNXMVLJAZSFIG-SECBINFHSA-N 248.286 1.132 0 40 BDAB COc1cccc(CN2C(=O)CC[C@H]2C(=O)O)c1 11727223 SONSMDNWEQGCHD-NSHDSACASA-N 249.266 1.271 0 40 BDAB c1ccc(CCNCc2ccccn2)nc1 13281552 GNAHOLRYNAIPHY-UHFFFAOYSA-N 213.284 1.809 0 40 BDAB Cc1ccc(C)c(N2C[C@@H](C(N)=O)CC2=O)c1 15453255 HBNDKVDVGATCAW-JTQLQIEISA-N 232.283 1.142 0 40 BDAB CC(=O)N1CCC[C@@H](N)[C@@H]1c1ccccc1F 19017784 OMDKAZJXDJDKHC-OLZOCXBDSA-N 236.290 1.836 0 40 BDAB CC(C)NC(=O)c1cccnc1-c1cncn1C 205695044 GFHQVJRBKDDWHN-UHFFFAOYSA-N 244.298 1.620 0 40 BDAB CC(C)C(=O)N1CCC(Cc2cnccn2)CC1 205698184 WUQLVAWLYXWPSI-UHFFFAOYSA-N 247.342 1.914 0 40 BDAB NC(=O)/C=C/c1cccc(Br)c1 3647759 PIGPCZZJBZXVBF-SNAWJCMRSA-N 226.073 1.948 0 40 BDAB Nn1c(Cc2ccccc2F)n[nH]c1=S 12488958 KRWQCLHYHCMFIO-UHFFFAOYSA-N 224.264 1.384 0 40 BDAB in-vitro Nc1nc(O)c(Br)c(Cl)n1 16990450 MXYGAMSKCAQGIC-UHFFFAOYSA-N 224.445 1.180 0 40 BDAB CC[C@@H](C)CNCc1nnc2ccccn12 20185700 AGMCBPVDOSESCL-SNVBAGLBSA-N 218.304 1.865 0 40 BDAB COC(=O)CNC(=O)c1ccc(C)c(C)c1 5546700 NBTUZTJWTSWENT-UHFFFAOYSA-N 221.256 1.206 0 40 BDAB Fc1ccccc1CCNC(=S)NC1CC1 7386673 ZPBAQGKZUHZBLG-UHFFFAOYSA-N 238.331 1.995 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)c1cccnc1 28218737 GTFXQBZIZLONBJ-UHFFFAOYSA-N 244.298 1.396 0 40 BDAB O=C(CNCc1ccco1)NC1CCCC1 20056708 PIKLROBCIZLUHN-UHFFFAOYSA-N 222.288 1.428 0 40 BDAB CCN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21 20798440 QRORNAOHSBPQAJ-LBPRGKRZSA-N 244.294 1.658 0 40 BDAB O=C(Cn1cccn1)NC1CCCCC1 32491747 GQNIKYNUDKESIO-UHFFFAOYSA-N 207.277 1.332 0 40 BDAB in-vitro O=C(CCc1ccsc1)N1CCOCC1 32721994 ICOYNKIKNKNCPV-UHFFFAOYSA-N 225.313 1.540 0 40 BDAB Cc1nn(C)cc1[C@H]1NC(=O)c2ccccc2N1 2788545 WDDNBUUJKKJBQV-GFCCVEGCSA-N 242.282 1.583 0 40 BDAB CCC(CC)C(=O)NC[C@](C)(O)CSC 77104931 HXZXSTFFHMFRLR-NSHDSACASA-N 233.377 1.653 0 40 BDAB O=c1sc(=S)[nH]n1-c1ccccc1 1641346 GZGKWUPIBDUMBJ-UHFFFAOYSA-N 210.283 1.957 0 40 BDAB CSC(=O)Nc1ccc(S(=O)(=O)O)cc1 1689572 QJVZDYRCIYZGJP-UHFFFAOYSA-N 247.297 1.828 0 40 BDAB Cc1n[nH]c(C)c1[C@H](NC(N)=O)c1ccccc1 22688826 MHGZYJCSJAGEDM-GFCCVEGCSA-N 244.298 1.784 0 40 BDAB CC1=C(C)C(=O)N(CCc2ccccc2)C1=O 4671722 OIHNXODHCIZQTB-UHFFFAOYSA-N 229.279 1.934 0 40 BDAB C[C@H](NC(=O)C1CC1)[C@@H](O)c1ccccc1 6175468 BRGUUYJJRUZUIE-JOYOIKCWSA-N 219.284 1.635 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1nnc2ccccn12 23244570 PVIHZSREFQLUNF-DTWKUNHWSA-N 230.271 1.002 0 40 BDAB Cc1ccccc1C(=O)N[C@H](C)C(=O)N(C)C 47651657 PFDITZRUZSGUAD-SNVBAGLBSA-N 234.299 1.202 0 40 BDAB Cc1nn(C)c(C)c1/C=C/C(=O)NCC(C)C 23975776 IOEMADUXCSKXKG-VOTSOKGWSA-N 235.331 1.822 0 40 BDAB OCC1(O)CCN(Cc2ccccc2)CC1 34211301 YBYAVGXEXYQIPB-UHFFFAOYSA-N 221.300 1.006 0 40 BDAB in-vitro N[C@@H](CCc1ccccc1Cl)C(=O)O 57939240 ZYQDUOLAVXZHAL-VIFPVBQESA-N 213.664 1.685 0 40 BDAB Nc1cc(-c2ccccn2)nn1-c1ccccn1 26512312 GUVDLJUIIHHEFY-UHFFFAOYSA-N 237.266 1.912 0 40 BDAB O=c1c2cccnc2nc(S)n1C1CC1 12505240 SXWGBCJORGTRKE-UHFFFAOYSA-N 219.269 1.415 0 40 BDAB Cc1ccc([C@@](O)(CC(=O)O)C(F)(F)F)o1 12505257 VBOTUWXOFROWQV-QMMMGPOBSA-N 238.161 1.813 0 40 BDAB N[C@H](Cc1cnc2ccccc2c1)C(=O)O 1668390 KWWSORXERGAEGJ-SNVBAGLBSA-N 216.240 1.189 0 40 BDAB Nc1cnccc1C(=O)Nc1ccccc1 22073247 YHNGVKBZGFJRSJ-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1cccc(F)c1 57954781 TZTJKAVXGVTLRY-KOLCDFICSA-N 237.230 1.430 0 40 BDAB COC1(OC)[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2 108424354 YSZJJNDNRLTTPX-QLWZBITOSA-N 240.299 1.886 0 40 BDAB CC(C)(C)[n+]1n[nH]c(-c2ccccc2)n1 24979030 BSZQFTLIMOHPIL-UHFFFAOYSA-O 203.269 1.514 0 40 BDAB Cn1c(N)nnc1Cc1ccc(F)cc1 28531901 XMCGHPRCOKFCMW-UHFFFAOYSA-N 206.224 1.127 0 40 BDAB CC(C)OCCN1CCC[C@H](N2CCCC2)C1 59386477 IEQVABYZGWZFHQ-AWEZNQCLSA-N 240.391 1.972 0 40 BDAB O=C1c2ccccc2C[C@@]12CCCNC2 66054968 PDTIAUMOXOCVPA-CYBMUJFWSA-N 201.269 1.795 0 40 BDAB CCCn1nc2[nH]c(=O)cc(C(=O)O)c2c1C 22637977 IPXMCKMBPAZKMD-UHFFFAOYSA-N 235.243 1.141 0 40 BDAB O=C1N[C@@H](c2csnn2)Nc2ccccc21 48622091 FFRRKVLLEDSPKS-VIFPVBQESA-N 232.268 1.392 0 40 BDAB Cn1nc([C@@H]2CNCCO2)c2ccccc21 82974905 IAVVVDCZKWJDIM-NSHDSACASA-N 217.272 1.234 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCc2cc(C(=O)O)ccc21 13448989 VHWQJLNKTOVFNF-KCJUWKMLSA-N 245.278 1.930 0 40 BDAB COc1ccccc1CN(C)CC(=O)O 13495657 QLAGYRAQLZQQRM-UHFFFAOYSA-N 209.245 1.212 0 40 BDAB in-vitro CS(=O)(=O)NCc1cccc2cccnc12 49470622 LIZSGAILLCFTSZ-UHFFFAOYSA-N 236.296 1.284 0 40 BDAB O=C(O)c1c[nH]nc1-c1ccc2c(c1)OCCO2 9189797 MVEKIIOGRJIBLX-UHFFFAOYSA-N 246.222 1.546 0 40 BDAB in-vitro CC[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 5467802 WRQRREUZXGEQNH-MRVPVSSYSA-N 231.292 1.903 0 40 BDAB CC(C)COC[C@H](C)NC(=O)[C@H]1C[C@H]1C 84686638 QJIQZZBRNNMTMX-VWYCJHECSA-N 213.321 1.820 0 40 BDAB C[C@H](Cn1cncn1)NCc1ccco1 67504956 GTPUJKAHEHMKIH-SECBINFHSA-N 206.249 1.049 0 40 BDAB Cc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1C 16806780 BXARNFFQUGEFKU-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB CCCC(C)(C)NC(=O)CCCNC(=O)OC 69738072 KBCVNMVANKJOIU-UHFFFAOYSA-N 244.335 1.818 0 40 BDAB Cc1nnc(CN2CCC[C@@H]2Cn2cccn2)o1 69895649 WLEUAHIOZBRFAU-LLVKDONJSA-N 247.302 1.239 0 40 BDAB CCCSC1=NN/C(=C2\C=CC=N2)O1 9607539 LWTOZVGUNRBKEW-FPLPWBNLSA-N 209.274 1.830 0 40 BDAB C/C(=C\C(=O)NC[C@H](O)C1CC1)c1ccccc1 98056597 PJILLWQJWSHXCT-MARXPDLDSA-N 245.322 1.977 0 40 BDAB Cc1nn(C)c(Cl)c1CN(C)C(C)(C)CO 95960524 ZRCXSIBKRBWHPB-UHFFFAOYSA-N 245.754 1.585 0 40 BDAB NC[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1 89106227 OWQWRQUAHFAPOP-QWHCGFSZSA-N 232.327 1.934 0 40 BDAB O=C1CN(C(=O)c2ccoc2)[C@H]2CCCC[C@H]2N1 89885115 NOCBDHHZJIXUFR-MNOVXSKESA-N 248.282 1.163 0 40 BDAB CCn1cc(CNCc2ccn(CC)n2)cn1 20349823 FANVRGAGQWPCLM-UHFFFAOYSA-N 233.319 1.409 0 40 BDAB CNc1cc(CNc2ncnc(C)c2F)ccn1 1548453598 UZURBRBSRIWART-UHFFFAOYSA-N 247.277 1.973 0 40 BDAB Cc1n[nH]c(COc2ccccc2)c1C(=O)O 66134306 ZOHBAIGMHZEEBG-UHFFFAOYSA-N 232.239 1.995 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)NCc1cccnc1 35315304 SCNSGILPCKGJPQ-SECBINFHSA-N 236.271 1.199 0 40 BDAB Cc1ccc(-n2cc(CCO)nn2)cc1Cl 52221184 BILFPUBYZCKHEV-UHFFFAOYSA-N 237.690 1.764 0 40 BDAB Cc1cn(-c2ccccc2)nc1OCC(=O)O 217835460 REUOODDOSQPUFD-UHFFFAOYSA-N 232.239 1.644 0 40 BDAB O=C1Nc2ccc(F)c(Br)c2C1=O 536949635 BAWKJYZQQZETLE-UHFFFAOYSA-N 244.019 1.723 0 40 BDAB CCOC(=O)C1=CN(C)/C(=C/N=O)C=C1 38177394 AFEZZUWJUBBMEY-RMKNXTFCSA-N 208.217 1.543 0 40 BDAB Nc1nc(C2CC2)cc(N2CCCCC2)n1 78404606 VIAGVRQTUJTKPY-UHFFFAOYSA-N 218.304 1.927 0 40 BDAB N=C(N)c1ccc(Br)s1 32593530 LQDLNXIMMFLGSH-UHFFFAOYSA-N 205.080 1.795 0 40 BDAB Cc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1C 31978814 BWYZXGVTHSRIKF-UHFFFAOYSA-N 244.250 1.548 0 40 BDAB O=C(O)c1ccc2[nH]c(=O)n(CC(F)F)c2c1 211950760 HTTZYTYLGRUZPC-UHFFFAOYSA-N 242.181 1.293 0 40 BDAB O=C(NCC(F)F)Nc1cccnc1 72929396 CIOATYHQBGYFPL-UHFFFAOYSA-N 201.176 1.468 0 40 BDAB Cc1cc(Cl)nc(N2CCC(CO)CC2)n1 72203234 LCJFWEKRXSGDAB-UHFFFAOYSA-N 241.722 1.647 0 40 BDAB Cc1cc(C)nc(N2CCC(CC(=O)O)CC2)n1 72343335 HATXAOARKUXWAI-UHFFFAOYSA-N 249.314 1.785 0 40 BDAB O=C(O)C1=CCCN(C(=O)c2cccs2)C1 72226961 UEMYKHUDULNNOH-UHFFFAOYSA-N 237.280 1.605 0 40 BDAB O=C(O)Cc1csc(Nc2ncccn2)n1 42379503 UFBPFVSHWCAGIQ-UHFFFAOYSA-N 236.256 1.304 0 40 BDAB C[C@](O)(CNC(=O)C1CC1)c1ccco1 75156136 RFTWZCFGAOUGKW-NSHDSACASA-N 209.245 1.013 0 40 BDAB COc1ccc([C@@H](N)CC(=O)O)cc1F 44196968 TTWXECSIGNXDRX-QMMMGPOBSA-N 213.208 1.309 0 40 BDAB O=C(c1ccc2[nH]ncc2c1)N1CCCC1 82271410 FTQSTHPGIMHTLM-UHFFFAOYSA-N 215.256 1.799 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2C[C@@H]3[C@H]([C@@H]2O)[C@@H]31 225629495 QQWNMEZVLGRHLB-ZPASOGBRSA-N 225.288 1.136 0 40 BDAB CC1(C)CN[C@H](C(=O)O)c2ccccc21 82783713 QWYGXOZYSWNZOV-JTQLQIEISA-N 205.257 1.693 0 40 BDAB biogenic CCOCCCNc1ncnc2[nH]c(C)nc12 41121341 CZDREGMQTHLVOA-UHFFFAOYSA-N 235.291 1.500 0 40 BDAB Nc1nn(-c2ccccn2)nc1Br 89262605 OWDVXTKBQXVDIO-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB c1csc(CN2C[C@@H]3CNC[C@H]3C2)c1 88301027 GFLIVYQHZNUSIV-UWVGGRQHSA-N 208.330 1.399 0 40 BDAB COc1ccc(C)cc1C[C@H](OC)C(=O)O 221800245 RBKUBFUHYADWJC-NSHDSACASA-N 224.256 1.646 0 40 BDAB Cc1cc(NC(=O)c2cc(O)ncn2)sn1 225524715 RSACUMOBDHETSC-UHFFFAOYSA-N 236.256 1.199 0 40 BDAB O=C(O)c1ccnn(C2CCCCC2)c1=O 95097633 HKCILTXFHVTJAY-UHFFFAOYSA-N 222.244 1.447 0 40 BDAB CC[C@H](NCC(=O)N(C)C)c1c(C)noc1C 97374100 YSEMKCHGUQDNDD-JTQLQIEISA-N 239.319 1.420 0 40 BDAB CC(C)C1(NC(=O)C2CCN(C)CC2)CC1 335426911 KHUXGATYJLCLAW-UHFFFAOYSA-N 224.348 1.633 0 40 BDAB CC(C)(C)OC(=O)N1C2CC3CC1CC(C2)N3 95743361 LHHNQYJCOKFOAC-UHFFFAOYSA-N 238.331 1.889 0 40 BDAB O=C(Nc1ccnn1CC1CC1)NC1CC1 96476020 DTSZRXAQBWFBFF-UHFFFAOYSA-N 220.276 1.577 0 40 BDAB COC[C@H](C)NC[C@](C)(O)c1ccc(F)cc1 90890933 YFGYGTMUPJSECE-GWCFXTLKSA-N 241.306 1.658 0 40 BDAB COC(=O)C(C)(C)N1C[C@@H](C)C[C@H](C)C1 22123092 UBCNRDTZKHEWLX-UWVGGRQHSA-N 213.321 1.916 0 40 BDAB O=C1NCCn2nc(OCc3ccccc3)cc21 211021807 JRAJNRPOOOHQBB-UHFFFAOYSA-N 243.266 1.206 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=S)N(C)N2 88553 RXZWKHJERYXKOD-KCJUWKMLSA-N 227.377 1.853 0 40 BDAB O=C(O)CNC(=O)c1ccc(F)c(Cl)c1 82546245 VOJWGXWAKIPMKO-UHFFFAOYSA-N 231.610 1.294 0 40 BDAB CCC(=O)c1cc2c(OC)nccc2[nH]c1=O 75824250 PODGAXQNSKDOJF-UHFFFAOYSA-N 232.239 1.524 0 40 BDAB CCNC(=O)[C@@H](C)Nc1cnc2ccccc2n1 41872995 WRMOZDNRPQPTLH-SECBINFHSA-N 244.298 1.566 0 40 BDAB Cc1ncccc1CNC1CC(CO)C1 657813061 PUMCMDQJYIGSCL-UHFFFAOYSA-N 206.289 1.251 0 40 BDAB C[C@H](F)C(=O)Oc1ccc([N+](=O)[O-])cc1 6020227 PWHWEEINSXYFAE-LURJTMIESA-N 213.164 1.858 0 40 BDAB CCC[C@@H]1SCC(=O)N1c1nncs1 5552986 TUNDJTNXUCBWRY-ZETCQYMHSA-N 229.330 1.744 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(C)cc1 5682608 VEPBONJKUGYKQM-JTQLQIEISA-N 207.273 1.760 0 40 BDAB COc1ccccc1CN1CCC(CN)CC1 11889013 MVYZSUHEKZXIRB-UHFFFAOYSA-N 234.343 1.866 0 40 BDAB Cc1ccc(NC(=O)[C@@H](N)C(C)C)cc1 11958548 XSJMNAKURPQNGA-NSHDSACASA-N 206.289 1.917 0 40 BDAB COC(=O)/C=C/c1ccc(OC)cc1OC 15113318 OPFJHFOFMZFPKX-FNORWQNLSA-N 222.240 1.890 0 40 BDAB F[C@H](C(F)(F)F)C(F)(F)[C@@H]1COCCO1 15442324 NNTBXTUVWBLBKN-WHFBIAKZSA-N 238.127 1.938 0 40 BDAB CC(=O)c1cccc(NC(=O)c2cnsn2)c1 12289024 DRYLBLUAENZFJR-UHFFFAOYSA-N 247.279 1.993 0 40 BDAB C[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H](C)O 23281204 AQTMFJLZIGJQJP-GHMZBOCLSA-N 241.306 1.389 0 40 BDAB Cc1nnc(CN2C[C@H]3CCC[C@@H]3C2)o1 152826264 QJQJTJFONUXGEV-NXEZZACHSA-N 207.277 1.610 0 40 BDAB CSCC[C@H](O)CNC(=O)NC(C)(C)C 1775968334 ZGFSXRLQWKYOHY-QMMMGPOBSA-N 234.365 1.198 0 40 BDAB CCOC(=O)[C@@H]1CCCC1(OC)OC 585150704 YJKRNPDZICFORT-QMMMGPOBSA-N 202.250 1.339 0 40 BDAB O=C(O)c1cccnc1-c1ccccn1 40447904 OQVVVVYHNKQXHR-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB NS(=O)(=O)c1ccc(-n2cccc2)cc1 147872 HEROWGICZZJWKP-UHFFFAOYSA-N 222.269 1.125 0 40 BDAB in-vitro C[C@@H]1CN([C@H](CN)c2cccs2)CCO1 101527051 OFMFEVBNWWMEFZ-NXEZZACHSA-N 226.345 1.469 0 40 BDAB in-vitro O=C(c1ccc2[nH]ncc2c1)N1CC[C@H](CO)C1 51885133 LOQNTLLGIRVRJO-VIFPVBQESA-N 245.282 1.017 0 40 BDAB CCN(CC)C(=O)c1cnc2cc(C)nn2c1C 32899936 DQABHJFXVLRVPH-UHFFFAOYSA-N 246.314 1.828 0 40 BDAB CCc1cc(C(=O)NCC(F)(F)F)[nH]n1 32818123 JXIUFZTUDXGUBH-UHFFFAOYSA-N 221.182 1.264 0 40 BDAB CCOc1ccc(C[C@H]2CC(=O)NC2=O)cc1 493011 FPKADIYIRHKMRZ-JTQLQIEISA-N 233.267 1.291 0 40 BDAB O=C1CCC[C@H]2Nc3ncnc(Cl)c3O[C@H]12 550736 NYTQYHCWNBFMNE-VDTYLAMSSA-N 239.662 1.425 0 40 BDAB O=C(Nc1ccc(F)cc1)Nn1cnnc1 250080 MTBMJVVUOBBHQF-UHFFFAOYSA-N 221.195 1.193 0 40 BDAB COC(=O)Nc1cccc2nsnc12 338464 IBSPUKHLEQGYSX-UHFFFAOYSA-N 209.230 1.870 0 40 BDAB CC1(C)OC(=O)C[C@H]1C(=O)Nc1ccccc1 520830 ZYKOBPVQPYYISF-JTQLQIEISA-N 233.267 1.967 0 40 BDAB CNc1nnc(-c2nn(C)c(C)c2Cl)s1 2772073 GRLNPGOKZPECJE-UHFFFAOYSA-N 243.723 1.942 0 40 BDAB CCOC(=O)CSC(=S)N1CCCC1 1760561 QDZFNOANYPICOM-UHFFFAOYSA-N 233.358 1.663 0 40 BDAB CCOC(=O)c1c(C(=O)O)[nH]c(C)c1C 1595864 AZOFTYGLXBYICQ-UHFFFAOYSA-N 211.217 1.506 0 40 BDAB CN(C)Cc1ncccc1OC(=O)N(C)C 1995928 WXYQYMVOZOPOKF-UHFFFAOYSA-N 223.276 1.204 0 40 BDAB COC(=O)NC(=O)CN1CCCc2ccccc21 7587938 RDGAYXYLARLWQB-UHFFFAOYSA-N 248.282 1.322 0 40 BDAB CCOc1ccc(C(=O)N2CCCC2)cc1N 20155595 ILJSEALWVZOBAV-UHFFFAOYSA-N 234.299 1.904 0 40 BDAB COC(=O)CCN[C@@H](C)Cc1ccccc1 1805983 QAYIYGOIKODQTM-NSHDSACASA-N 221.300 1.770 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)C1=CCCCO1 95415626 JMLIVVJXNRTHKR-UHFFFAOYSA-N 244.254 1.591 0 40 BDAB CCOc1ccc2c(c1)C[C@@H](C(=O)O)O2 62714206 GZGOMVFPTNUIOJ-JTQLQIEISA-N 208.213 1.473 0 40 BDAB COc1cc(CO)ccc1OC(F)F 12760940 NDCTWKIMSLSMIN-UHFFFAOYSA-N 204.172 1.789 0 40 BDAB in-vitro COc1ccc2c(c1)C(=O)[C@H](NCl)CC2 22048310 FFAGPXWRRWSRQS-SNVBAGLBSA-N 225.675 1.936 0 40 BDAB in-vitro O=C(O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O 2520439 ANLNOUYHIMXGKJ-VIFPVBQESA-N 239.658 1.778 0 40 BDAB CONC(=O)c1ccc(N2CCCCCC2)nc1 29860539 OSZWIPAGHNVXCT-UHFFFAOYSA-N 249.314 1.753 0 40 BDAB Cc1cccc(Cn2cccc(C(N)=O)c2=O)c1 49104533 FJEZVQDZRBHDEI-UHFFFAOYSA-N 242.278 1.304 0 40 BDAB COC[C@@H](O)CN[C@H](C)c1cc(C)oc1C 70558936 BKTGPACBUSIXSN-KOLCDFICSA-N 227.304 1.554 0 40 BDAB O=c1[nH]c(N2CCOCC2)cc2ccccc12 4095299 ZNPFINJPPZRGJT-UHFFFAOYSA-N 230.267 1.365 0 40 BDAB in-vitro Cc1ccnc(NC2CCN(C)CC2)n1 61858957 XULJXPRWXFQLQX-UHFFFAOYSA-N 206.293 1.291 0 40 BDAB O=C(O)Cc1cccnc1Br 82969687 PIFJMOYWRSHXBF-UHFFFAOYSA-N 216.034 1.471 0 40 BDAB in-vitro C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)CCN1 15443067 QJUQPDWOTZCCLR-MRVPVSSYSA-N 245.248 1.899 0 40 BDAB O=C(O)c1ccc2c(c1)ncn2C[C@H]1CCCO1 9280129 MKCURZWODSHALM-SNVBAGLBSA-N 246.266 1.914 0 40 BDAB Cc1nnc2ccc(N3CCS[C@H](C)C3)nn12 68701238 HQFGAOPVJUEUEU-MRVPVSSYSA-N 249.343 1.374 0 40 BDAB Cn1ccnc1COC(=O)c1cncc(F)c1 91108447 MUMBPJXINHAPQQ-UHFFFAOYSA-N 235.218 1.311 0 40 BDAB CCc1nn(C)cc1NC(=O)c1cnc(C)cn1 91157287 KLKZFXSWRACVDO-UHFFFAOYSA-N 245.286 1.333 0 40 BDAB Cc1ccccc1CC(=O)N[C@H]1CNCC[C@H]1C 71412702 WLDZWTJFPVHMHO-OCCSQVGLSA-N 246.354 1.652 0 40 BDAB CCC(C)(C)C(=O)N1CCO[C@H](CC(=O)O)C1 91293235 JJDMFMSRKLGNEG-SECBINFHSA-N 243.303 1.125 0 40 BDAB COc1ccnc(N[C@@H](C)Cn2cccn2)n1 69348083 RHJZECWPLWRLOZ-VIFPVBQESA-N 233.275 1.182 0 40 BDAB Cc1ccc(NCc2ncnn2C)c(F)c1 83970496 HPHUANVMMKNAIJ-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB C[C@H](Oc1ccc(OCC(F)F)cc1)C(N)=O 97049966 VCYDZTISBFMHAP-ZETCQYMHSA-N 245.225 1.583 0 40 BDAB CC(=O)NCC(=O)Nc1ccnc(C)c1Cl 97080064 USOOYGDGQRUBEM-UHFFFAOYSA-N 241.678 1.118 0 40 BDAB Cc1ccc2cc(C(=O)N[C@H](C)CO)[nH]c2c1 97202287 QSUTURCROQWGJP-SECBINFHSA-N 232.283 1.587 0 40 BDAB Cn1cccc1CNC[C@@H]1CCCn2ccnc21 84321871 CJIGSLZURPIDIC-LBPRGKRZSA-N 244.342 1.889 0 40 BDAB Nc1nccnc1C(=O)Nc1ccccc1O 22279376 MIZMQDBBNXMQCQ-UHFFFAOYSA-N 230.227 1.017 0 40 BDAB CN(C)c1ccc(C(=O)Nc2cnccn2)cn1 95944527 QNYBRPAICRJGAJ-UHFFFAOYSA-N 243.270 1.190 0 40 BDAB COC(C)(C)CNC(=O)N[C@H]1C=CCCC1 89761765 NYJWQBQNHDVXPC-JTQLQIEISA-N 226.320 1.819 0 40 BDAB CC(C)C[C@H](O)CNC(=O)C[C@H]1C=CCC1 89802498 LCBJBCFBXDKXGJ-RYUDHWBXSA-N 225.332 1.866 0 40 BDAB O=C(O)[C@H]1O[C@H]1c1ccccc1Br 67801485 MPYXZBLIAUVRGB-YUMQZZPRSA-N 243.056 1.974 0 40 BDAB COC(=O)CC(=O)COc1ccccc1 33914831 QZNXCJAYODJYMQ-UHFFFAOYSA-N 208.213 1.198 0 40 BDAB Cc1ccc(-n2nnnc2Cl)cc1C 72220709 SAMYPRRHDGBGNC-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB OCCc1cn(-c2cccc(Cl)c2)nn1 52221235 HUEVLJRJYMWFBQ-UHFFFAOYSA-N 223.663 1.456 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H](O)C2)c1C 32720039 FMXPECCEDHOOGS-GFCCVEGCSA-N 233.311 1.900 0 40 BDAB Cc1c(C(=O)O)ccc(=O)n1CC(C)C 218272028 AIGFPHGLZGRTID-UHFFFAOYSA-N 209.245 1.511 0 40 BDAB CN1C[C@@H](CO)[C@H](c2cccc(Cl)c2)C1 217672861 GXCBTASVJFFRNX-JQWIXIFHSA-N 225.719 1.978 0 40 BDAB CSc1nccnc1CN(CCN)C1CC1 79422253 BMYADAJFEMZLJV-UHFFFAOYSA-N 238.360 1.122 0 40 BDAB CSc1ccc(CN(C)CC(=O)O)cc1 35084282 CIEOAMHPPJYEIX-UHFFFAOYSA-N 225.313 1.925 0 40 BDAB CCc1cn(CC)c(C(=O)O)c1C(=O)O 34781147 UVXKSSJPIRXQHB-UHFFFAOYSA-N 211.217 1.467 0 40 BDAB Cn1cc([C@@H](CO)NCc2ccccc2)cn1 38111019 ZFQNBKUMRKZNHA-CYBMUJFWSA-N 231.299 1.243 0 40 BDAB C[C@H](c1cnccn1)N(C)[C@@H]1CCCNC1 70026323 LLZIMHNFJBPJTN-GHMZBOCLSA-N 220.320 1.221 0 40 BDAB CN1CCC[C@H](C(=O)NCc2cccnc2)C1 82308548 VMMUPJZVBSKQNM-LBPRGKRZSA-N 233.315 1.040 0 40 BDAB CCNC(=O)c1ccc(NC(C)C)c(N)c1 133120256 GWDPRKBAUPCOAL-UHFFFAOYSA-N 221.304 1.839 0 40 BDAB CN(C)c1cccc(-c2cc(N)[nH]n2)c1 75879940 BEXOLFUPRAHOMP-UHFFFAOYSA-N 202.261 1.725 0 40 BDAB COCc1nc2ccccc2n1C[C@H](C)O 40389198 KQHXSXNWKFFXIQ-VIFPVBQESA-N 220.272 1.564 0 40 BDAB COC(=O)c1ccc(N2CCCC2=O)cc1F 199821004 RKGYMWQPSGBNJJ-UHFFFAOYSA-N 237.230 1.739 0 40 BDAB CC(=O)NC(=S)Nc1ccc(N)cc1Cl 226237967 IXIZCUBVTGYKCA-UHFFFAOYSA-N 243.719 1.755 0 40 BDAB C[C@@H](N)C(=O)NCc1c[nH]c2ccccc12 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OHKWCLHVBPXGBH-IUCAKERBSA-N 225.292 1.241 0 40 BDAB O=Cc1cnn2c1NCC[C@H]2C(F)(F)F 1535323415 PSJSFYIDFRMMMY-LURJTMIESA-N 219.166 1.615 0 40 BDAB Cc1nc(NC(=O)NCC[C@@H](C)O)sc1C 89562657 FXTPEDCWNRLUNX-ZCFIWIBFSA-N 243.332 1.652 0 40 BDAB C[C@@H]1Cc2ccccc2N1c1nccn(C)c1=O 608014407 XTWZYRRVZBVWGE-SNVBAGLBSA-N 241.294 1.863 0 40 BDAB C[C@@H]1CN(C2CCCCC2)C(=S)NC1=O 5763691 KTVGYJQAFBUPNA-MRVPVSSYSA-N 226.345 1.672 0 40 BDAB CCO[C@H](Cc1ccc(O)cc1)C(=O)O 14455511 FMJUDUJLTNVWCH-SNVBAGLBSA-N 210.229 1.424 0 40 BDAB O=C1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1 19371700 GJKKQZRBXZTOFB-OLZOCXBDSA-N 230.311 1.397 0 40 BDAB O=C(c1cccnc1)N1CCC[C@H]1c1cc[nH]n1 19695489 QCBJWQDELQZMSP-LBPRGKRZSA-N 242.282 1.782 0 40 BDAB COc1ccc(-c2nnc3sc(N)nn23)cc1 19772742 NUIDYIMQFYFLHH-UHFFFAOYSA-N 247.283 1.444 0 40 BDAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C(O)O 19865193 BWZMJRSMHQDFIT-GUBZILKMSA-N 230.304 1.301 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CSCN1 19424105 UJVBLJAXADMSLP-VIFPVBQESA-N 208.286 1.288 0 40 BDAB in-vitro CSc1ccc(Cc2nnc(N)o2)cc1 34936070 IUCXFRFWZVYRML-UHFFFAOYSA-N 221.285 1.965 0 40 BDAB in-vitro O=C(O)COc1ccc(C(=O)O)cc1Cl 7604113 GHSXXTZWAMGRMJ-UHFFFAOYSA-N 230.603 1.502 0 40 BDAB O=C(c1ccsc1)N1CCn2nccc2C1 238849818 JEVYNFATPASAEA-UHFFFAOYSA-N 233.296 1.601 0 40 BDAB Cc1cc(O[C@@H]2COC[C@H]2N)nc2ccccc12 585651615 FSYPPZOSCOBFQG-DGCLKSJQSA-N 244.294 1.648 0 40 BDAB CC1(CNC(=O)[C@H]2NCC2(C)C)CC(F)(F)C1 720919403 NFWITZJKNWDKTA-MRVPVSSYSA-N 246.301 1.536 0 40 BDAB CNC(=O)COc1ccccc1C(F)(F)F 6700997 SVHBLUHOROYESD-UHFFFAOYSA-N 233.189 1.830 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccco1 18088116 FKTUVJLXWJRWPY-CDJYRKNRSA-N 243.262 1.587 0 40 BDAB CCONC(=O)c1cc2ccccc2[nH]c1=O 40050679 XUYNYWYWVJSTGF-UHFFFAOYSA-N 232.239 1.209 0 40 BDAB C[S@@](=O)Cc1cc(N)ccc1Cl 40972086 YREBQFXWFMAFHC-LBPRGKRZSA-N 203.694 1.801 0 40 BDAB in-vitro Nc1ccccc1NC(=O)CCC(=O)O 292603 PXKDLCISTGCYEV-UHFFFAOYSA-N 208.217 1.072 0 40 BDAB O=C(NCCn1ccnc1)c1ccccc1F 41064395 LIYROQDMYWBISE-UHFFFAOYSA-N 233.246 1.452 0 40 BDAB CC(C)CNC(=O)Cn1ccc(C(F)(F)F)n1 32648360 RZXOIQALVUSNNY-UHFFFAOYSA-N 249.236 1.674 0 40 BDAB COC(=O)c1cnn(-c2ccccc2)c1C 348009 QABZRJJIDFDUTP-UHFFFAOYSA-N 216.240 1.967 0 40 BDAB CC(C)c1cccc(NC(=O)Cn2cnnn2)c1 32986230 OVBCBTPIQZUEHQ-UHFFFAOYSA-N 245.286 1.435 0 40 BDAB CC(C)[C@@H]1NC(=O)N(C)[C@H](O)C1(C)C 517379 XXMQVDBTPIXIBY-JGVFFNPUSA-N 200.282 1.011 0 40 BDAB biogenic COC(=O)c1cc(F)c(O)c(F)c1F 47202402 ABVCVRWXIBXQHL-UHFFFAOYSA-N 206.119 1.596 0 40 BDAB in-vitro CCC1(CNCc2ccc3c(c2)OCO3)COC1 79100023 JQIAQAZRMLLLQO-UHFFFAOYSA-N 249.310 1.932 0 40 BDAB COC(=O)CCCCCCCC[C@H](O)CO 3212748 TYZUVPXYKZKGPK-NSHDSACASA-N 232.320 1.633 0 40 BDAB OCCC[C@@H](O)CC[C@@H](O)CC[C@H]1CCCO1 4684011 PIGDLDTUGIFLAX-JHJVBQTASA-N 246.347 1.220 0 40 BDAB CCOc1ccccc1C(=O)N1CCOCC1 869718 BDTASQWPPDEZPI-UHFFFAOYSA-N 235.283 1.558 0 40 BDAB Cn1ncc2c1C(=O)NN=C(c1ccccc1)C2 6320587 KSBMRQYBDVJCGY-UHFFFAOYSA-N 240.266 1.110 0 40 BDAB Cc1cccc(NC(=O)CCCCNC(N)=O)c1 7914663 ZWSWRCDJZKLDGJ-UHFFFAOYSA-N 249.314 1.772 0 40 BDAB O=C(NCCc1cn2ccccc2n1)C1CC1 23319343 NQDFBAIUDOTIHZ-UHFFFAOYSA-N 229.283 1.403 0 40 BDAB COc1ccc2ncccc2c1C(=O)O 34885595 ZACRQHDMHJJVNY-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CCn1cnc2oc(C)c(C(=O)O)c2c1=O 26442207 UNZNYFNDJADMFS-UHFFFAOYSA-N 222.200 1.016 0 40 BDAB in-vitro CN1[C@H]2CC[C@@H]1CC1(C[C@@H](N)CCO1)C2 110751559 BFAPYGWCEQJWOS-WSMDXJOWSA-N 210.321 1.120 0 40 BDAB O=S1(=O)C[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2C1 101045792 XVHVDAARNKCOKB-URIQBSJHSA-N 222.309 1.265 0 40 BDAB N[C@@H]1C[C@H](F)CN(Cc2ccccc2)C1 107266996 GDKWWZUZIWWDTA-NWDGAFQWSA-N 208.280 1.558 0 40 BDAB Cc1ccc(NCc2ccnn2C)nc1 70905459 FYRKIODNAMSEEP-UHFFFAOYSA-N 202.261 1.736 0 40 BDAB C/C=C/C(=O)OCC(=O)N[C@H](C)c1ccccc1 3390171 JUSJBACZHSVJKW-CGAJTASUSA-N 247.294 1.983 0 40 BDAB CCOC(=O)c1c(CN(C)C)cc(C)nc1C 55134774 SKMYWVXDVAFEER-UHFFFAOYSA-N 236.315 1.937 0 40 BDAB CNC(=O)c1c[nH]nc1-c1ccc(F)cc1 11151258 AEFQPSDGZBVEFD-UHFFFAOYSA-N 219.219 1.575 0 40 BDAB O=C(O)c1nn(-c2ccc(Cl)cc2)cc1O 36721591 MFQVFEHBGPWURG-UHFFFAOYSA-N 238.630 1.930 0 40 BDAB Cc1cc(NC(=O)c2snnc2C)no1 11914111 RCLLHURRULICHK-UHFFFAOYSA-N 224.245 1.395 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C[C@@H]2CCCO2)C1 48580806 GWYHGMXRVCSETJ-NEPJUHHUSA-N 241.331 1.441 0 40 BDAB CCN(CC)C(=O)[C@H]1CC(=O)Nc2ccccc21 12926307 MQPGUDWFTRRSLW-NSHDSACASA-N 246.310 1.981 0 40 BDAB CNC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O 97227353 NLLPDSIUZVZJKN-UHFFFAOYSA-N 242.278 1.710 0 40 BDAB O=C1C[C@@]2(CCCCN2Cc2cccnc2)CN1 306130637 JLUBGWHGZRVKOE-AWEZNQCLSA-N 245.326 1.326 0 40 BDAB CCC[C@](C)(CCCN)C1OCCO1 39185809 HIAAGLJAQBKBGQ-LLVKDONJSA-N 201.310 1.905 0 40 BDAB in-vitro Cc1cc(=O)[nH]c2c1c(O)nn2C1CCCC1 9171196 KQJUSDRCLMHQSE-UHFFFAOYSA-N 233.271 1.854 0 40 BDAB CCn1cc(NCc2ccn(C)n2)cn1 20350822 XJLKDGVLBHDFMN-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB N[C@@H](Cc1csc(Cl)c1)C(=O)O 83285774 KCKBVFFCLXOLQG-YFKPBYRVSA-N 205.666 1.356 0 40 BDAB C[C@H](C(=O)N1CC[C@@H](CN(C)C)C1)n1cccc1 96004701 CXZBEOXRJWEUES-OLZOCXBDSA-N 249.358 1.459 0 40 BDAB O=C([C@H]1CCCO1)N(Cc1ccco1)C1CC1 6769401 ZNBPDJUIHGOLCU-GFCCVEGCSA-N 235.283 1.950 0 40 BDAB CCC(C)(C)C(=O)N[C@@H](C)CS(=O)(=O)CC 84718813 PWEDFGYCQYJHQF-VIFPVBQESA-N 249.376 1.362 0 40 BDAB CCc1ncc(C(=O)N[C@H](C)COC)s1 68413087 YLQIZWQXJRZROW-SSDOTTSWSA-N 228.317 1.470 0 40 BDAB COc1ccc(C(=O)NCC2CC2)c(O)c1 19837615 JQWDJMQOUFYTGH-UHFFFAOYSA-N 221.256 1.541 0 40 BDAB COCCNC(=O)c1cc(C)ccc1O 19837151 OYFDXHGWTHJWIX-UHFFFAOYSA-N 209.245 1.077 0 40 BDAB CCOCCC(=O)Nc1ccncc1F 96485249 LUGOZIPNIOCMJI-UHFFFAOYSA-N 212.224 1.586 0 40 BDAB Cc1cccc(C(=O)NCCCCC(=O)O)n1 70197028 RIMYNVICVAQFNS-UHFFFAOYSA-N 236.271 1.375 0 40 BDAB Fc1cc(C(F)(F)F)cnc1N1CCNCC1 91690757 MUONIPDFCCBLEH-UHFFFAOYSA-N 249.211 1.649 0 40 BDAB CCc1nnc2n1CCN(CC1CCCC1)C2 69738412 ORPYXHYIJHAXRN-UHFFFAOYSA-N 234.347 1.846 0 40 BDAB O=C(CC1=CCCCC1)NC[C@@]1(O)CCOC1 95438461 BCGFJPRNYAEXIA-ZDUSSCGKSA-N 239.315 1.145 0 40 BDAB C[C@]1(C(=O)Nc2ncccc2O)CCCO1 97085059 PWKVMIAIAVAIGN-LLVKDONJSA-N 222.244 1.295 0 40 BDAB Cc1cc(C)c(CNC[C@H](O)CO)c(C)c1 85246032 WFQHGJXJGMJGEM-LBPRGKRZSA-N 223.316 1.055 0 40 BDAB Oc1c(Cl)cccc1N1CCNCC1 75069374 QHGNMMHYMJOXQC-UHFFFAOYSA-N 212.680 1.455 0 40 BDAB Fc1ccccc1CNc1nccn2cnnc12 75496585 WXKGWBJICXVJHY-UHFFFAOYSA-N 243.245 1.876 0 40 BDAB O=C(O)c1ccccc1Nc1ncccn1 20135980 NNTYAXNEQRSVAQ-UHFFFAOYSA-N 215.212 1.918 0 40 BDAB C[C@@]12CC=CC[C@H]1C(=O)N(c1ccccn1)C2=O 26503998 PQVBGRUMZLPJKT-IINYFYTJSA-N 242.278 1.927 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1c[nH]c2ccccc12 60071045 OIEPJMKNELSSMZ-JOYOIKCWSA-N 216.240 1.437 0 40 BDAB COC(=O)c1ccc2c(c1)CC[C@]21COCCN1 306145875 UKPNFGHPXLCSGG-AWEZNQCLSA-N 247.294 1.235 0 40 BDAB CCSc1cc(C(N)=O)cc(Cl)n1 2585076 JMUPTDNZAPEEEN-UHFFFAOYSA-N 216.693 1.946 0 40 BDAB biogenic CC(C)N(Cc1ccc(F)cc1)C(=O)CN 32014792 BCIXDJZIKMPJKN-UHFFFAOYSA-N 224.279 1.521 0 40 BDAB CCOC(=O)c1ccc(C(=O)O)cc1N 39087120 ZDOVYBLUBPFNAI-UHFFFAOYSA-N 209.201 1.144 0 40 BDAB Cc1cccc([C@@H](CO)N2CCOCC2)c1 70453137 LEVGMWHTRLXXSP-CYBMUJFWSA-N 221.300 1.361 0 40 BDAB CCCOc1ccc([C@@H]2CN(C)C[C@@H]2N)cc1 217662536 IQRLYFZCLWBADM-KBPBESRZSA-N 234.343 1.832 0 40 BDAB CCOC(=O)C[C@@H](C(C)C)N1CCOCC1 32599466 NQWCYWVPXINZJV-NSHDSACASA-N 229.320 1.296 0 40 BDAB C[C@@](O)(CNC(=O)c1cccs1)C1CC1 62021561 QPYJTYLEJSZRPA-LLVKDONJSA-N 225.313 1.639 0 40 BDAB CC[C@@H](N)c1cnc(N2CCOCC2)cc1C 72223558 PVRUMSDRFCSJBE-GFCCVEGCSA-N 235.331 1.636 0 40 BDAB Cc1ccc(C(=O)Nc2nncn2C)c(F)c1 157039366 AFLVIDVVSPAGRE-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB Cc1c(OCC(F)(F)F)cc[n+]([O-])c1C 38325656 GMSURXZOJDDQEF-UHFFFAOYSA-N 221.178 1.878 0 40 BDAB CNC(=O)c1ccc(NCCCOC)c(N)c1 212154432 NFDXGJAEUOYDAC-UHFFFAOYSA-N 237.303 1.077 0 40 BDAB COC(=O)C[C@@H](C)NCc1ccc(OC)cc1 35748015 IQXWTNLRCXSYSS-SNVBAGLBSA-N 237.299 1.736 0 40 BDAB Cc1nnc(I)s1 78496508 KSFINKNHAUQFRT-UHFFFAOYSA-N 226.042 1.451 0 40 BDAB CCCS(=O)(=O)NCCc1ccccc1 45929355 BMGICLAJCMVGEH-UHFFFAOYSA-N 227.329 1.559 0 40 BDAB C[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CO 224285798 LBPULZKNLAIKEZ-HTQZYQBOSA-N 229.276 1.151 0 40 BDAB O=C1CC2(CCNCC2)C(=O)N1c1ccccc1 82308916 LTOKLZWIUKWKGP-UHFFFAOYSA-N 244.294 1.320 0 40 BDAB OC[C@@]12C[C@@H]1CN(Cc1ccccc1)C2 85345178 DMOKYXYTWWRZDY-OLZOCXBDSA-N 203.285 1.501 0 40 BDAB CC1(C)[C@@H](O)C[C@@H]1NCc1ccncc1F 334735939 XLFRCRPCQIZEIN-QWRGUYRKSA-N 224.279 1.470 0 40 BDAB NC(=O)CCN[C@@H]1CCC[C@H]1Cc1ccccc1 97095348 IFUXYQGISZWIHU-UONOGXRCSA-N 246.354 1.863 0 40 BDAB CC(C)[C@@H]1OCC[C@@H]1CNC(=O)c1cccnc1 96454469 QSGKUFWPVOJHQY-YPMHNXCESA-N 248.326 1.873 0 40 BDAB c1cc(-n2ccnc2)nc(-n2ccnc2)c1 95830613 RCULXUVDZWMPAS-UHFFFAOYSA-N 211.228 1.453 0 40 BDAB C[C@@H]1C[C@H](NC(=O)C2(CF)CCC2)CCO1 335417616 KGQQWTHYKRASMO-NXEZZACHSA-N 229.295 1.810 0 40 BDAB O=C(O)[C@@H]1CCN(c2nccnc2Cl)C1 96515930 PFPHDKVKPPRVQU-ZCFIWIBFSA-N 227.651 1.041 0 40 BDAB Cc1cccc(CN2CC[C@@]23CCCNC3)n1 96239474 SDEWBHMQHJQBFU-CQSZACIVSA-N 231.343 1.718 0 40 BDAB Cc1ccncc1N(C)C[C@H]1CCCNC1 242718336 XKARMLZKWZCLIT-LBPRGKRZSA-N 219.332 1.826 0 40 BDAB Cc1cc(C)cc(CN2C[C@H]3C[C@@]3(N)C2)c1 247877461 AXMRCBHFAITPLG-ZIAGYGMSSA-N 216.328 1.836 0 40 BDAB Nc1ccc2cn[nH]c2c1Br 78014505 YFKYXCQIJAASSY-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB in-vitro CCOC(=O)[C@H](C(C)=O)C(=O)c1cccs1 100021927 GURISBRCVITOPA-SECBINFHSA-N 240.280 1.699 0 40 BDAB O=C(N[C@@H]1CCCOC1)c1ccsc1 171693479 QKRANOXOGFBMAR-SECBINFHSA-N 211.286 1.657 0 40 BDAB CC(C)(C)C(=O)NCCNc1cccc(F)n1 78516214 JQWYCUACQMOFTK-UHFFFAOYSA-N 239.294 1.795 0 40 BDAB O=C(O)CN(CC1CC1)C(=O)[C@H]1C[C@H]1C1CC1 97035488 FMQVZMOEIVOXCK-QWRGUYRKSA-N 237.299 1.356 0 40 BDAB Cc1cc(NC(=O)N2CCCC2)nn1C 98020647 MKHNYMJFZYRLEJ-UHFFFAOYSA-N 208.265 1.356 0 40 BDAB Cc1cccc(C(=O)N2CC(N3CCCC3)C2)c1 898615906 CYRXJHCKYGGODL-UHFFFAOYSA-N 244.338 1.915 0 40 BDAB COC1(CNC(=O)C2CC2)Cc2ccccc2C1 225718154 FJNVJMXWXQEGCX-UHFFFAOYSA-N 245.322 1.697 0 40 BDAB Cc1cc(CN2CCC(CC(=O)O)CC2)no1 12398770 TXWJJRIHDJHEQQ-UHFFFAOYSA-N 238.287 1.670 0 40 BDAB OCCCNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2 16215836 DNPQQQFJJGOMLN-IVZWLZJFSA-N 228.361 1.022 0 40 BDAB S=C(NC[C@H]1CCCO1)Nc1ccncc1 16972076 NHXINNCKYRBCAL-SNVBAGLBSA-N 237.328 1.547 0 40 BDAB C1=NN=C2SC(c3ccncc3)=N[C@@H]12 17957957 AOIZQMVJYQTSBR-ZETCQYMHSA-N 202.242 1.342 0 40 BDAB COc1ccc(CN2C[C@H](C)N(N)[C@H](C)C2)cc1 19167597 RGRJYOKQNWGSAD-TXEJJXNPSA-N 249.358 1.464 0 40 BDAB O=C1[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4C[C@@]3(Br)[C@@H]12 169795868 ONLMMKWZAHZSBP-MQBNBFSLSA-N 239.112 1.851 0 40 BDAB NC[C@H]1[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]12 253614665 BRZYOBACYJLIOT-XYYAHUGASA-N 248.301 1.031 0 40 BDAB COc1ccc(C)cc1NC(=O)[C@@H]1CCC(=O)N1 67848912 KCOYMCCJVNDBNS-VIFPVBQESA-N 248.282 1.221 0 40 BDAB CCC(CC)CN1CCO[C@]2(CCCNC2)C1 96049049 BCNQZMCUIPDWNB-AWEZNQCLSA-N 240.391 1.877 0 40 BDAB CCOC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2O1 9873833 WAALXFOGNROGJV-SNVBAGLBSA-N 237.211 1.461 0 40 BDAB Cc1ncnc(O[C@H]2CCSC2)c1C 585652611 PVRIHEJNYYNRQI-VIFPVBQESA-N 210.302 1.978 0 40 BDAB COc1ccc(CN2CC=CCC2=O)cc1 521396141 LZXOYVHGMGGNRO-UHFFFAOYSA-N 217.268 1.984 0 40 BDAB COCCNC(=O)N[C@H](C)Cc1cccs1 38566351 ULTNTHKCGAMFBK-SECBINFHSA-N 242.344 1.625 0 40 BDAB COC(=O)Cc1ccc(O[C@H]2CCCNC2)cc1 14631771 ASHDJFPAZKPJAL-ZDUSSCGKSA-N 249.310 1.533 0 40 BDAB C=CC(=O)Nc1ccc(-n2nccn2)cc1 37001355 IQRQMPNARNWREH-UHFFFAOYSA-N 214.228 1.392 0 40 BDAB O=C(CNC[C@H]1CCCO1)Nc1ccccc1 20055606 VEEZSQSLLPIGMR-GFCCVEGCSA-N 234.299 1.394 0 40 BDAB Cc1n[nH]c(=O)nc1NC1CCCCCCC1 150587 IZKZBENHSITZIE-UHFFFAOYSA-N 236.319 1.998 0 40 BDAB Cc1ccoc1C(=O)Nc1cnn(C)c1 40512515 SYZMNRXRKJLWDL-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB O=C(Nc1ccncc1)OC[C@@H]1CCCO1 40441 KHCWNUOCKNXDIM-JTQLQIEISA-N 222.244 1.809 0 40 BDAB COc1ccc2c(c1)Cc1nc(=N)[nH]cc1C2 1857793518 FJPOZUVCFIDQSW-UHFFFAOYSA-N 227.267 1.393 0 40 BDAB CCn1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)n1 2779012 XYUFDWNTZVORKN-UWVGGRQHSA-N 237.303 1.152 0 40 BDAB CCOC(=O)[C@H](C(=O)OC)[C@@H](C)CC 1713981 IGWULOKWAIOXOF-YUMQZZPRSA-N 202.250 1.385 0 40 BDAB Cc1cccc2nc(CN3CCO[C@H](C)C3)cn12 47406718 PAXRXJVASRGPOP-GFCCVEGCSA-N 245.326 1.863 0 40 BDAB COc1ccccc1C(OC(C)=O)OC(C)=O 1676065 OWHZUHJWOUDCKO-UHFFFAOYSA-N 238.239 1.820 0 40 BDAB CN(C)C(=O)SCCSC(=O)N(C)C 1732693 YJUWMIBSXHUIOR-UHFFFAOYSA-N 236.362 1.816 0 40 BDAB Cc1cc(C(F)(F)F)nn1CCCN 2549616 AKQDGIVPYKSDKZ-UHFFFAOYSA-N 207.199 1.559 0 40 BDAB CC(=O)O[C@H](C)C(=O)NCc1ccccc1C 22439025 MJEYZLVIGUGYIQ-SNVBAGLBSA-N 235.283 1.563 0 40 BDAB NCCOC(=O)Nc1nc2ccccc2[nH]1 6231130 FSFVFDSQYXRQBH-UHFFFAOYSA-N 220.232 1.070 0 40 BDAB CCNC(=S)NCCc1ccccc1 3098213 LOAGUVZYHGUOJI-UHFFFAOYSA-N 208.330 1.713 0 40 BDAB C[C@H](O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 108361362 WIQBFZSZAPIRSH-YIZRAAEISA-N 233.283 1.715 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(-n2cnnn2)cc1 12592006 OZHXACCJBMXCQG-GZMMTYOYSA-N 243.270 1.257 0 40 BDAB S=C(S)NNc1nc2ccccc2o1 54361206 MABMDUQQNQBFPM-UHFFFAOYSA-N 225.298 1.959 0 40 BDAB O=C(NCc1ccccc1)NC1CCC(O)CC1 25531252 CGRVRLRUDKBPTL-UHFFFAOYSA-N 248.326 1.789 0 40 BDAB CCOC(=O)Cc1nnc(C(F)(F)F)o1 24576843 VEXUYPLAFXSECJ-UHFFFAOYSA-N 224.138 1.194 0 40 BDAB CC(C)c1ccc(N)c(S(=O)(=O)O)c1 2350614 OEXQUDLUKKYPQH-UHFFFAOYSA-N 215.274 1.639 0 40 BDAB Cc1cccc(NC(=O)CNC(=O)C(C)(C)C)n1 45573932 FNWDEOKFXYDGIN-UHFFFAOYSA-N 249.314 1.491 0 40 BDAB CCN1CCc2c(sc(N)c2C(=O)NC)C1 36669096 MIQJEZDRJXAHBO-UHFFFAOYSA-N 239.344 1.068 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2C[C@@H](C1)C2O 102145492 VVOXZFXJAYBFQB-RYUDHWBXSA-N 247.294 1.636 0 40 BDAB C[C@H](NC(=O)C1CCC1)C(=O)NC1CCCC1 49428739 GONJNBAPEZXEMO-VIFPVBQESA-N 238.331 1.350 0 40 BDAB O=C(c1n[nH]c2ccccc12)N1CCOCC1 13522969 XBOXRZRLMRPHDI-UHFFFAOYSA-N 231.255 1.035 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 22124468 CXRLGCZCSAJIJB-LLVKDONJSA-N 247.294 1.911 0 40 BDAB CC(C)CCNS(=O)(=O)N1CCCC[C@H]1C 65591404 RVIVBEGCLRRHJM-LLVKDONJSA-N 248.392 1.741 0 40 BDAB CN[C@@H](C(=O)Nc1cc(C)on1)c1ccccc1 14129176 DKOIWNZNYNFDRM-GFCCVEGCSA-N 245.282 1.882 0 40 BDAB Cc1cc(C(=O)N[C@H](C)c2ccncc2)ncn1 84116893 AWFBTNWKQFJXKK-SNVBAGLBSA-N 242.282 1.671 0 40 BDAB Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 6858670 ZLXWFOCBHASDIJ-UHFFFAOYSA-N 249.295 1.465 0 40 BDAB O=C1CCCN1Cc1noc(C2CC2)n1 72329944 HJIZXRLRJGGRQR-UHFFFAOYSA-N 207.233 1.069 0 40 BDAB CN(C)C[C@@H]1CCCCN1C(=O)c1ccccn1 69845039 BWTXRTRNKATACV-LBPRGKRZSA-N 247.342 1.638 0 40 BDAB O=C1NCCOc2ccc(Br)cc21 88190231 ZTPNIBLOOMKHQJ-UHFFFAOYSA-N 242.072 1.571 0 40 BDAB C[C@@H](CN(C)C(=O)c1ccncc1F)C(=O)O 86316129 KVYMZKAGJFITSA-ZETCQYMHSA-N 240.234 1.013 0 40 BDAB C[C@H]1CN(CCCCCCO)C[C@H](C)O1 75105536 HYQABNUGSUNISB-RYUDHWBXSA-N 215.337 1.648 0 40 BDAB CC[C@@](C)(CC(=O)OC)NCc1noc(C)n1 89942040 SWCUBXJMBICVAG-NSHDSACASA-N 241.291 1.199 0 40 BDAB Cc1cc(N2CC(c3nc(C)no3)C2)ncn1 72381868 XXXIYLWOZMNQPM-UHFFFAOYSA-N 231.259 1.080 0 40 BDAB OC[C@@H](NC[C@H](O)C(F)(F)F)c1ccccc1 36038390 NBDRVJMAESHLBR-ZJUUUORDSA-N 249.232 1.233 0 40 BDAB CC1(C(=O)NC2CCCC2)CCNCC1 62839442 HTLGVPPVSWDHEW-UHFFFAOYSA-N 210.321 1.435 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H](CO)C1 36040074 BMFHMVWELDPGBX-NXEZZACHSA-N 227.304 1.838 0 40 BDAB BrC1(Br)[C@@H]2CNC[C@H]21 521399002 ABURLYYXXXDZKZ-QWWZWVQMSA-N 240.926 1.322 0 40 BDAB CCOC(=O)[C@H](N)C(C)(C)N1CCCCC1 72210591 FNWPDSVHYCORSE-JTQLQIEISA-N 228.336 1.141 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](COCCN)C1 79390618 ULPNOFXHGUXZLK-JTQLQIEISA-N 244.335 1.219 0 40 BDAB CN(N=O)[C@H](Cc1ccccc1)C(=O)O 35645859 NXGUHURLWSHFBF-SECBINFHSA-N 208.217 1.296 0 40 BDAB in-vitro COC(=O)C[C@]12CC[C@@](C)(OC1=O)C2(C)C 217633728 VRMHDTGUAQQPIL-VXGBXAGGSA-N 226.272 1.671 0 40 BDAB N[C@H]1Cc2ccccc2N(C(=O)C(F)(F)F)C1 70195845 GKMDYWDXNPTOEE-QMMMGPOBSA-N 244.216 1.465 0 40 BDAB COCCN1CCC[C@H]1c1cncc(C)n1 72357055 ZJZQUAUILANNCL-LBPRGKRZSA-N 221.304 1.568 0 40 BDAB O=c1[nH]cnc2c1C[C@@H](Cc1ccccc1)NC2 78369046 UIEKIKYVLQQNCB-LLVKDONJSA-N 241.294 1.027 0 40 BDAB N[C@H]1CCCN(c2cn(-c3ccccc3)nn2)C1 72221029 JGGXORGKMTXJGH-NSHDSACASA-N 243.314 1.195 0 40 BDAB CCCc1onc(-c2cnn(C)c2)c1C(=O)O 70426779 KNDKQXUSOARAHC-UHFFFAOYSA-N 235.243 1.726 0 40 BDAB C[C@H]1CN(CC(=O)NC(C)(C)C)C[C@@H](C)O1 41363451 OASQQMLJLVKHPN-AOOOYVTPSA-N 228.336 1.010 0 40 BDAB c1cnc2[nH]cc(CCN3CCNCC3)c2c1 45796050 NJZXPTPZTYNEKH-UHFFFAOYSA-N 230.315 1.011 0 40 BDAB CCCn1ccc([C@@H](O)C2(CN)CCC2)n1 85395984 OFHANYTUAARFLW-LLVKDONJSA-N 223.320 1.456 0 40 BDAB Cc1ccnc(NC(=O)c2cc[n+]([O-])cc2)c1 46085534 ZNUPPLDSLWCHOF-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB Cc1cnc(C(=O)NCCc2ccncc2)cn1 44442846 AXSCUQQTTZVTPF-UHFFFAOYSA-N 242.282 1.153 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H]1CCCCCN1 80992941 MGYVWEJCZQKKAB-RYUDHWBXSA-N 224.348 1.920 0 40 BDAB COCC(=O)NCCOc1ccc(C)cc1 46866613 CZOSLXIQXSTGFC-UHFFFAOYSA-N 223.272 1.136 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(c3cccnc3)=NN[C@H]2C1 228939392 LCUZUSXMEANSEJ-CMPLNLGQSA-N 243.310 1.763 0 40 BDAB COc1ccc(C2=NNC(=O)[C@@H]3C[C@@H]23)cc1 143692698 DNJDMHPYOOOEIJ-NXEZZACHSA-N 216.240 1.165 0 40 BDAB COC(=O)c1ccnc(NC2CC2)c1N 84095295 QTKHHUFGZSKVQK-UHFFFAOYSA-N 207.233 1.025 0 40 BDAB C[C@H]1[C@@H](N)C(=O)N1c1cccc2ccccc12 225776845 WMWHRXOHXCNIMQ-TVQRCGJNSA-N 226.279 1.902 0 40 BDAB CCOc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1 145012926 VSPSLGHKWOMPGK-MNOVXSKESA-N 230.267 1.555 0 40 BDAB Cc1nnc([C@H](N)c2ccccc2Cl)n1C 96511386 FPFCFEGNQYGCPD-SNVBAGLBSA-N 236.706 1.825 0 40 BDAB CSCC[C@@H](N)CN1CCCCC1 96523852 NBUHLSCIHHRHFA-SNVBAGLBSA-N 202.367 1.553 0 40 BDAB c1cnc(N2CC[C@@]3(CCN3CC3CC3)C2)nc1 96228663 KGOIUMKRRVLMFK-CQSZACIVSA-N 244.342 1.541 0 40 BDAB N[C@H]1CCN(Cc2n[nH]c3ccccc23)C1 96523509 MWSGEAHAWOKSGC-VIFPVBQESA-N 216.288 1.096 0 40 BDAB Cn1cnc2nc(C3CC3)nc(Cl)c21 96529494 KSNXYQSEAKEAEG-UHFFFAOYSA-N 208.652 1.894 0 40 BDAB Cc1cc(N)c(N2CCC[C@H](C(N)=O)C2)cc1C 256053942 UGOUHUMNMDHCAP-NSHDSACASA-N 247.342 1.587 0 40 BDAB NC(=O)c1ccccc1C1=CCNCC1 669369580 AXYQXIGTETYKCY-UHFFFAOYSA-N 202.257 1.162 0 40 BDAB CCOCCCN[C@H]1CCCSC1 61571399 WFKXFZJGUKXLRO-JTQLQIEISA-N 203.351 1.898 0 40 BDAB N[C@H]1CCC[C@H]1C(=O)N1Cc2ccccc2C1 85373801 KDKHCURQUSIWTO-OLZOCXBDSA-N 230.311 1.656 0 40 BDAB COc1cccc(CN(C)Cc2cncnc2)n1 188970934 KHKBDPVFDRGPRR-UHFFFAOYSA-N 244.298 1.512 0 40 BDAB CC(C)C1=C(OC(=O)C(O)O)C[C@H](C)CC1 1560407518 OAZYHSOTYLSWEJ-MRVPVSSYSA-N 228.288 1.570 0 40 BDAB CCOC(=O)c1cc(C)nnc1C(=O)OCC 5064894 LUQFYSUKUVPSLC-UHFFFAOYSA-N 238.243 1.138 0 40 BDAB O=C1OC[C@H]2[C@H]1[C@@H]1CC[C@H]2C1(Cl)Cl 5119104 HIFHPFQBWRPZAE-JWXFUTCRSA-N 221.083 1.989 0 40 BDAB NNCc1cc(Br)ccc1F 19272903 LENJGIDDPWQKEB-UHFFFAOYSA-N 219.057 1.552 0 40 BDAB in-vitro CN(C)c1ccc([C@H]2C[C@@H]2C(=O)O)cc1 32010442 MQUZAKABMZMHAH-MNOVXSKESA-N 205.257 1.941 0 40 BDAB in-vitro CC(C)CCO[C@@H]1CCN(CCC(=O)O)C1 225454652 VDXLYSYPXCUONR-LLVKDONJSA-N 229.320 1.598 0 40 BDAB N[C@@]12C[C@H]1CN(Cc1cccc(Cl)c1)C2 253614461 VSOGENVWTLGJDG-CMPLNLGQSA-N 222.719 1.873 0 40 BDAB C[C@H]1C[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]2O1 1565550917 JSYISKGBCMZJKV-XKSSXDPKSA-N 245.269 1.668 0 40 BDAB Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C 169542 DXOQUXIEIBVQHC-UHFFFAOYSA-N 231.255 1.424 0 40 BDAB O[C@H]1CC[C@@H]1Nc1cc(C2CC2)ncn1 585298287 SKYWUQNPISCHEW-WPRPVWTQSA-N 205.261 1.289 0 40 BDAB CSc1ncccc1C(=O)NCc1cc[nH]n1 40436670 NBNZMKTULWUDQX-UHFFFAOYSA-N 248.311 1.457 0 40 BDAB C[C@@H]1CN(Cc2nc(C3CC3)no2)CCO1 40493789 VKQWTEFJUUGMLP-MRVPVSSYSA-N 223.276 1.168 0 40 BDAB COC(=O)c1nn(-c2ccccc2)nc1C 152691 LJHCIHCDLVYSDC-UHFFFAOYSA-N 217.228 1.362 0 40 BDAB C/C=C/CSCc1nc(N)nc(N(C)C)n1 78714466 DECYQEZJBQWOJP-SNAWJCMRSA-N 239.348 1.329 0 40 BDAB CONC(=O)N[C@@H](C)Cc1c(C)noc1C 78848117 YZYYPOZLXWEVOD-LURJTMIESA-N 227.264 1.083 0 40 BDAB COc1cc(Br)ccc1CN 37475485 GCDXWVWSBBYXKW-UHFFFAOYSA-N 216.078 1.916 0 40 BDAB in-vitro Cc1ccccc1/C=C1\NC(=S)NC1=O 2891637 LFNHUOFYTBPPKB-TWGQIWQCSA-N 218.281 1.340 0 40 BDAB C[C@@H](C(=O)O)[C@@H]1Sc2ccccc2NC1=O 712161 ZHJBCDJUOASXOM-MUWHJKNJSA-N 237.280 1.820 0 40 BDAB CCC(CC)[C@@H](CN)N1CCOCC1 22921540 JUMTWIVSFPSIQO-LLVKDONJSA-N 200.326 1.082 0 40 BDAB in-vitro c1cnc2c(CN3CCNCC3)cccc2c1 22921455 YSSWAYHCOQPTIK-UHFFFAOYSA-N 227.311 1.640 0 40 BDAB CNC(=O)CN1C(=O)c2cccc3cccc1c23 4569253 KJQJURVUUIMKRO-UHFFFAOYSA-N 240.262 1.546 0 40 BDAB CC(C)OC[C@@H](O)CN1C[C@H](C)C[C@@H](C)C1 6468415 UNQYRDSDDCNSAO-UPJWGTAASA-N 229.364 1.750 0 40 BDAB CC[C@@H](C)C(=O)Nc1ncc2c(n1)CCCC2=O 6952548 SWHRCJYTWASPGD-MRVPVSSYSA-N 247.298 1.980 0 40 BDAB Cc1ccc(CN(C)[C@@H](C)C(=O)NC2CC2)o1 61760830 QVSLWWHTRVSNHV-JTQLQIEISA-N 236.315 1.687 0 40 BDAB Cc1nnc(Cn2ccc(=O)c3sccc32)o1 97014584 JYQBILODEBLGTH-UHFFFAOYSA-N 247.279 1.803 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)O 100844949 XESBVBCUPVXXIS-VIFPVBQESA-N 218.212 1.110 0 40 BDAB CCOCCOC(=O)Cc1cccc(N)c1 52923730 GYZTWJLDJHMLCJ-UHFFFAOYSA-N 223.272 1.391 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)Nc1ccc(F)cc1 9233264 YWOOXCFNCHJWPR-MRVPVSSYSA-N 238.262 1.679 0 40 BDAB CCCNCc1cccc(OCC(=O)O)c1 62717065 HPBGDEHYXZTSKA-UHFFFAOYSA-N 223.272 1.650 0 40 BDAB COC(=O)[C@@H](C)Nc1ccc(OC)cc1 37953013 ZJESYJJFYYKYAI-MRVPVSSYSA-N 209.245 1.669 0 40 BDAB COCc1ccccc1CNC(=O)[C@H](C)OC 48333433 SHUUBLPUBAPJQR-JTQLQIEISA-N 237.299 1.484 0 40 BDAB COC(=O)[C@@H](C)SCCc1cccnc1 97165351 LPOAKGLQFRKZKJ-SECBINFHSA-N 225.313 1.919 0 40 BDAB Cc1cc(N)nn1Cc1cccc(C(=O)O)c1 2537432 JHXQZDYYWUZBEO-UHFFFAOYSA-N 231.255 1.520 0 40 BDAB in-vitro CCc1ccc(NC(=O)[C@@H]2CCCN2)cc1 11754423 JGFUOIRULJSEEM-LBPRGKRZSA-N 218.300 1.940 0 40 BDAB CCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 12985623 KEVLBRNEILLLRO-CQSZACIVSA-N 244.294 1.790 0 40 BDAB CCOc1ccc(C(=O)N2CCC[C@@H](O)C2)cc1 12973911 FNPXAVDHJWWMKZ-GFCCVEGCSA-N 249.310 1.682 0 40 BDAB C[C@H](CCO)N1C(=O)c2ccccc2C1=O 38284032 RJAMSKDRWYAMGF-MRVPVSSYSA-N 219.240 1.054 0 40 BDAB COc1ccc([C@@H](N)C(=O)O)c(Cl)c1 3676881 GVHKGEAFGVTYPN-MRVPVSSYSA-N 215.636 1.433 0 40 BDAB Cc1noc([C@@H](C)NC(=O)[C@H]2CC=CCC2)n1 63987583 ACZZAGSTGGVROE-SCZZXKLOSA-N 235.287 1.912 0 40 BDAB CC[C@@H](OC)C(=O)Nc1ncc(C)s1 49447040 QGIWAZQLUDHNNF-SSDOTTSWSA-N 214.290 1.815 0 40 BDAB CC(C)OC(=O)c1cccc(-c2nn[nH]n2)c1 4218259 LYCQNVMHUDDPDI-UHFFFAOYSA-N 232.243 1.432 0 40 BDAB CC(C)N1CCC(O)(c2ccco2)CC1 68978896 ZBIRTOBNIDFUER-UHFFFAOYSA-N 209.289 1.971 0 40 BDAB O=C(O)C[C@@H](Cc1cccs1)C(=O)O 4419532 KQWBRBJXKFJNJT-ZCFIWIBFSA-N 214.242 1.466 0 40 BDAB Cc1ccc(-c2cnn3c(N)ncnc23)cc1 20153838 XSYXMKQJDIJYID-UHFFFAOYSA-N 225.255 1.682 0 40 BDAB COC(=O)c1ccc(-n2nc(C)cc2N)cc1 9667260 VDVAPLGNGFCWJH-UHFFFAOYSA-N 231.255 1.550 0 40 BDAB CCOC(=O)c1ccc([C@H](C)NN)cc1 66346327 OEZNTSMHCAKDNV-QMMMGPOBSA-N 208.261 1.388 0 40 BDAB in-vitro CCCCc1c(OC)nc2n(c1=O)CCS2 9303971 SSIKPIFNWKHAAX-UHFFFAOYSA-N 240.328 1.700 0 40 BDAB COCCN[C@H](C)c1ccc(OC)cc1 19881426 MXLZQVIPKPZWMR-SNVBAGLBSA-N 209.289 1.992 0 40 BDAB CC(C)(C)OC(=O)N1CCNC(=O)C1(C)C 82169939 ADXBXIQTAQOYRW-UHFFFAOYSA-N 228.292 1.132 0 40 BDAB in-vitro CC(C)Nc1ccc(S(C)(=O)=O)cc1 19917588 KLWXJIXQZNBHRZ-UHFFFAOYSA-N 213.302 1.910 0 40 BDAB in-vitro CCC(=O)Nc1ccc(N[C@@H]2CCOC2=O)cc1 71902505 DIRFZEBTPWQNMD-LLVKDONJSA-N 248.282 1.763 0 40 BDAB CC[C@@H](C)CS(=O)(=O)N[C@@H](C)C1CC1 84721727 BMBVIDKJOSYNNK-BDAKNGLRSA-N 219.350 1.750 0 40 BDAB CC(=O)c1ccc(C(=O)NC[C@@H](C)CO)cc1 95418229 HEWMLMPMAGAGTA-SECBINFHSA-N 235.283 1.247 0 40 BDAB CCO[C@@H]1CCCN(C(=O)N[C@H](C)C2CC2)C1 84801011 JNBGSBZUEVKVIW-ZYHUDNBSSA-N 240.347 1.995 0 40 BDAB Cc1cc(N)n(-c2cc(Cl)ncn2)n1 74942264 IMTBRUGOHDBTTL-UHFFFAOYSA-N 209.640 1.206 0 40 BDAB in-vitro C[C@H](CN(C)C(=O)c1ccncc1F)C(=O)O 86316130 KVYMZKAGJFITSA-SSDOTTSWSA-N 240.234 1.013 0 40 BDAB Cn1cc(C(=O)O)c(=O)c2c(F)ccc(F)c21 62619290 PUFKVOIPDQCNBY-UHFFFAOYSA-N 239.177 1.515 0 40 BDAB Cc1cc(C)cc(Nc2ncc(C)c(=O)n2N)c1 408980244 QBCAHQBVJXIAQB-UHFFFAOYSA-N 244.298 1.626 0 40 BDAB CN(CC1CC1)c1cn[nH]c(=O)c1Cl 76848689 QKQKFZZCGWAKIH-UHFFFAOYSA-N 213.668 1.270 0 40 BDAB CN(CCO)Cc1ccc(Br)nc1 79421505 HZBPJRXWYTVUPZ-UHFFFAOYSA-N 245.120 1.268 0 40 BDAB CCOc1ccccc1-n1nnnc1Cl 72226019 PHFFIBCLZIPMKK-UHFFFAOYSA-N 224.651 1.714 0 40 BDAB O=C1CC2(CCNCC2)CN1Cc1ccccc1 34218577 KUSFQCKPCOMDAD-UHFFFAOYSA-N 244.338 1.789 0 40 BDAB CNC(=O)[C@@H](C)N[C@H]1CC[C@@H](C)[C@@H](C)C1 134810456 GNWSGTHKHNIYGI-YTWAJWBKSA-N 212.337 1.535 0 40 BDAB CCOC[C@@H](C)OC(=O)c1cccc(C)n1 225393501 IEIPOKDEYJOYTH-SNVBAGLBSA-N 223.272 1.972 0 40 BDAB CCO[C@H](C)C(=O)O[C@@H]1CCC[C@@H](OC)C1 195572176 RTQWHOMZHPTGFQ-GMTAPVOTSA-N 230.304 1.912 0 40 BDAB CCNC(=O)c1ccc(OC)c(COCC)c1 224404231 NBFGCIGQNDOCBL-UHFFFAOYSA-N 237.299 1.981 0 40 BDAB CO[C@H](Cc1ccc(Cl)cc1)C(=O)O 45328557 HLTZEXKDHFIJKM-SECBINFHSA-N 214.648 1.982 0 40 BDAB COCCNCc1cc(C)n(CCOC)c1C 223660475 SGRDFYLOBAXWKV-UHFFFAOYSA-N 240.347 1.487 0 40 BDAB Nc1cc(C(=O)NCCC2=CCCCC2)[nH]n1 80636370 ZFLKUOZJVZALMJ-UHFFFAOYSA-N 234.303 1.612 0 40 BDAB CC(C)(C)C(=O)C(Cl)(Cl)S(C)(=O)=O 96518118 KSPGBAZLOBEUCL-UHFFFAOYSA-N 247.143 1.778 0 40 BDAB CCOc1cccc(CSc2cn[nH]n2)n1 97371768 FSYMGPCXUUZOBU-UHFFFAOYSA-N 236.300 1.891 0 40 BDAB Cc1cc(C(=O)N[C@H](C)CO)c(F)cc1F 95429801 ZTLPEASGXMABOF-SSDOTTSWSA-N 229.226 1.384 0 40 BDAB O=C1COc2cc(N[C@H]3CCOC3)ccc2N1 97375329 KZJGCVABVIFCBA-VIFPVBQESA-N 234.255 1.218 0 40 BDAB CCN1CCC[C@]12CCCN(c1ncccn1)C2 96203215 RKKWESKZFHITEB-AWEZNQCLSA-N 246.358 1.931 0 40 BDAB O=c1ccc2c([nH]1)CC[C@@H](NCc1ccco1)C2 96067511 UCKSAYBLXORMPP-LLVKDONJSA-N 244.294 1.615 0 40 BDAB CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccoc1 96057756 DEUPGONUQYHGQG-YNEHKIRRSA-N 237.299 1.658 0 40 BDAB O=C1CCC[C@@H]2NC[C@@H](c3cccc(F)c3)[C@@H]2N1 248002575 RKJMJKFYRCNIRL-OBJOEFQTSA-N 248.301 1.550 0 40 BDAB O=C(Nc1ccccc1F)N[C@H]1C[C@@H](O)C1 296123419 HPNFLJGPNFXUQX-OCAPTIKFSA-N 224.235 1.471 0 40 BDAB Cc1nn(C)c(F)c1CNC[C@H]1CCCO1 256051763 KKZCICJQHRQEJH-SECBINFHSA-N 227.283 1.136 0 40 BDAB Cc1cncc([C@@H](C)O[C@@H]2CCNC2)c1 252487781 IBNMJHOPSUSNPQ-ZYHUDNBSSA-N 206.289 1.830 0 40 BDAB c1cc(CN2CCOC[C@H]2c2ccn[nH]2)ccn1 257254273 KCKUTDLDYGOGTO-ZDUSSCGKSA-N 244.298 1.378 0 40 BDAB CCCNCc1cc(C(F)(F)F)n(C)n1 256055133 ZIKKUVBMLASCKV-UHFFFAOYSA-N 221.226 1.939 0 40 BDAB COC(=O)[C@@H]1CC[C@H]2C[C@H]3CCCN2[C@H]31 252508105 XCZNCHLNGSTIBT-LMLFDSFASA-N 209.289 1.422 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CO)C[C@H]12 253182471 ILVWYZYLTRYTDX-KWQFWETISA-N 213.277 1.378 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN[C@H]2C1 71373441 AHUMUTMZKQKDPI-YIZRAAEISA-N 212.293 1.262 0 40 BDAB Cc1nc(Cl)ccc1CN1CCOCC1 71789863 ZEZDQNCIVVYTRS-UHFFFAOYSA-N 226.707 1.876 0 40 BDAB COC(=O)[C@H]1CCCN(Cc2ncc(C)o2)C1 96441405 IWKVLZNUUWILTL-JTQLQIEISA-N 238.287 1.368 0 40 BDAB C[C@@H](O)[C@@H]1CCCN(Cc2cncs2)C1 97236868 YBXPPECFUCGNBT-NXEZZACHSA-N 226.345 1.736 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@]2(N)C1 521399067 XLKQNJITZONLDY-CABZTGNLSA-N 226.320 1.735 0 40 BDAB C[C@H]1CN(C)[C@H](C)CN1c1ccc(N)nc1 143133542 CXXRVEHULLUXQQ-ZJUUUORDSA-N 220.320 1.193 0 40 BDAB COC[C@@H](C)NC(=O)Cc1ccccc1 5748109 LYYGPHGUNSKHIM-SNVBAGLBSA-N 207.273 1.380 0 40 BDAB O=[SH](=O)c1cc(Cl)ccc1Cl 11555440 LRHWUAVENHUUQF-UHFFFAOYSA-N 211.069 1.964 0 40 BDAB NCc1cccc(OCC(=O)N2CCCCC2)c1 19816531 GCQWAGILBFEYKR-UHFFFAOYSA-N 248.326 1.537 0 40 BDAB Cc1cccc(C(=O)NCCC(=O)O)c1 3300693 NBRIQMGRSUGDRU-UHFFFAOYSA-N 207.229 1.200 0 40 BDAB in-vitro N[C@@H](CO)Cc1cccc(Br)c1 20268088 RRMCWFHKHSBXJH-SECBINFHSA-N 230.105 1.311 0 40 BDAB NC(=O)c1ccc(CNC(=O)C2CCC2)cc1 36728051 UGZPGUVDQTZFAQ-UHFFFAOYSA-N 232.283 1.202 0 40 BDAB CCC(=O)NCc1cccc(N2CCCC2=O)c1 75910269 LDSSNYGPMFNZKM-UHFFFAOYSA-N 246.310 1.840 0 40 BDAB CCc1cnc(N2C[C@@H]3CCC[C@]3(CO)C2)nc1 1888843655 OIQVOXRSNBXCPN-GXTWGEPZSA-N 247.342 1.638 0 40 BDAB O=C(O)c1cn[nH]c1-c1ccc2c(c1)OCO2 20439723 ZQNQBILYGVUVMN-UHFFFAOYSA-N 232.195 1.504 0 40 BDAB in-vitro CC[C@@H]1CN(C(=O)c2cnc(C)cn2)CCO1 40512937 PLEIQGXRCIDZLE-SNVBAGLBSA-N 235.287 1.036 0 40 BDAB CC(C)=CC(=O)Nc1ccc(-n2cnnn2)cc1 30885123 VWWFEQIQWBIDPS-UHFFFAOYSA-N 243.270 1.567 0 40 BDAB C[C@H](Oc1ccc(F)c(F)c1)C(=O)O 20283899 KAIRTRFXVVCJNN-YFKPBYRVSA-N 202.156 1.817 0 40 BDAB in-vitro O=C(N[C@@H]1CCNC1)c1nccc2ccccc12 52092885 AWZGTZIVGDPJRS-LLVKDONJSA-N 241.294 1.327 0 40 BDAB c1cc2c(c(NC3=NCCN3)c1)CCC2 1563 KUCWWEPJRBANHL-UHFFFAOYSA-N 201.273 1.546 0 40 BDAB in-man COC(=O)CCN(C)Cc1ccccc1 343486 KFBMLSVBKSZULA-UHFFFAOYSA-N 207.273 1.682 0 40 BDAB O=C(Nc1nncs1)c1cccnc1Cl 715482 DXISNJIZTPXFBV-UHFFFAOYSA-N 240.675 1.839 0 40 BDAB CSC[C@H](CCO)Nc1ccccn1 77236946 WJPMVTPNUIIQIP-VIFPVBQESA-N 212.318 1.608 0 40 BDAB CCc1ccc2[nH]nc(CCC(=O)O)c(=O)c2c1 1565238 SMEWAPAUGYJGMP-UHFFFAOYSA-N 246.266 1.503 0 40 BDAB Cc1cccc(OS(C)(=O)=O)c1C 2065827 IUACRZJPTISRDZ-UHFFFAOYSA-N 200.259 1.642 0 40 BDAB CSCCN(C)CC(=O)N1CCCC[C@H]1C 97017017 HLGFPGZRZMNHKD-LLVKDONJSA-N 244.404 1.682 0 40 BDAB CCOCCNC(=O)CC[C@@H]1CCCO1 53961986 QBPXZUBWMPXMBT-JTQLQIEISA-N 215.293 1.098 0 40 BDAB CC(C)COc1ccc(C[C@@H](N)C(=O)O)cc1 6159670 YIACUWYMFUHIMC-GFCCVEGCSA-N 237.299 1.676 0 40 BDAB COc1ccc(OC2CNC2)c(Cl)c1 42769635 CDZUZPOJUGQJDA-UHFFFAOYSA-N 213.664 1.699 0 40 BDAB Cc1cc(C(=O)Nc2nnc3n2CCCC3)on1 97057846 RFFKAKBPBWRHKD-UHFFFAOYSA-N 247.258 1.163 0 40 BDAB Cn1cc(-c2cccs2)c2nc[nH]c(=O)c21 57352360 WECXIKQSWOJEPX-UHFFFAOYSA-N 231.280 1.990 0 40 BDAB O=C1CC[C@H](Cc2ccc(Cl)cc2)C(=O)N1 2022690 PNPLYIUMWFHECA-SECBINFHSA-N 237.686 1.935 0 40 BDAB c1ccn(Cc2ncn3c2CNCCC3)c1 101144992 SYUGSIVOXKLQLQ-UHFFFAOYSA-N 216.288 1.226 0 40 BDAB CN(C)C(=O)[C@@H]1CCNc2ccccc21 106882953 LWMJSKPGPVFCLP-SNVBAGLBSA-N 204.273 1.674 0 40 BDAB FC(F)c1nc(C2CCNCC2)no1 62253575 YYEJDMWHQUYEHX-UHFFFAOYSA-N 203.192 1.474 0 40 BDAB in-vitro CN1CCCc2sc(C(=O)NC3CC3)nc21 105063774 ZGUYWVBJVCVKHC-UHFFFAOYSA-N 237.328 1.418 0 40 BDAB CC[C@H](C)NC(=O)[C@H]1CC(=O)N(CC(C)C)C1 45869877 XXZMNQDFXCNIRT-QWRGUYRKSA-N 240.347 1.406 0 40 BDAB CCn1cc(CNc2cnn(C)c2)c(C)n1 20350958 FXBHUTXFZSNWSA-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB OCC1CCN(Cc2nc(C3CC3)no2)CC1 46091234 CXBWOKWRTZVWDY-UHFFFAOYSA-N 237.303 1.151 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCCN2)cc1F 19411750 CJBSRAOABNSEMY-LLVKDONJSA-N 222.263 1.825 0 40 BDAB CS(=O)(=O)CCN1CCC[C@@H]1c1ccc[nH]1 65536664 NLFQNCOBGIXXIW-LLVKDONJSA-N 242.344 1.196 0 40 BDAB Cc1cc(C(=O)O)c(CSc2ncn[nH]2)o1 6499182 PSKJNTBEQBLDNV-UHFFFAOYSA-N 239.256 1.697 0 40 BDAB C[C@@H](CC(N)=O)NC(=O)Nc1ccccc1 72296351 VVUHZVZSARALEA-QMMMGPOBSA-N 221.260 1.072 0 40 BDAB Cn1nccc1/C=C/C(=O)Nc1ccccn1 24444909 UODXRUODPHBSBN-AATRIKPKSA-N 228.255 1.467 0 40 BDAB Cc1ccc(OC[C@@H]2CCCNC2)cn1 14631306 VGGVMJBXDMMNCJ-LLVKDONJSA-N 206.289 1.768 0 40 BDAB COCCN1C(Cl)=N[C@@H]2CCCC[C@@H]21 22126287 ZLVSSZUQQRGSIT-BDAKNGLRSA-N 216.712 1.854 0 40 BDAB CCN(CC)Cc1nnnn1-c1ccccc1 4990862 HUPHIPKNSXYVJX-UHFFFAOYSA-N 231.303 1.504 0 40 BDAB CCN1CCC[C@H](CNCc2c[nH]nc2C)C1 97160166 GNLAAPMTRFBZII-GFCCVEGCSA-N 236.363 1.540 0 40 BDAB CCc1nsc(N[C@H]2CCCN(CC)C2)n1 83653967 IGCXQHFZDBQIPI-VIFPVBQESA-N 240.376 1.997 0 40 BDAB C/C=C/C=C/C(=O)N(C)[C@@H]1CCCN(C)C1 96423480 KOFPGFZEZDFXMP-IVCOTGPOSA-N 222.332 1.671 0 40 BDAB CSCC(=O)N1CCC[C@H](n2ccnc2)C1 69699299 NHGVAVLAYXYDPU-JTQLQIEISA-N 239.344 1.410 0 40 BDAB C=CC(=O)NCCNC(=O)C[C@@H](C)C(C)C 84409866 AWPOIWSLWWMOSI-SNVBAGLBSA-N 226.320 1.087 0 40 BDAB Cn1ccc(COCCC(F)(F)F)n1 408717263 XPSNQGUPUJAESA-UHFFFAOYSA-N 208.183 1.889 0 40 BDAB CN(C)C(=O)NC(=S)c1cccnc1 408730683 HABAXJYBDZRTJW-UHFFFAOYSA-N 209.274 1.028 0 40 BDAB CC(C)(CC(=O)O)CC(=O)Nc1ccncc1 61826479 RMSZHBNDEAELSO-UHFFFAOYSA-N 236.271 1.911 0 40 BDAB O=C(O)c1cc(C2CCOCC2)ncn1 258518008 DXFNEAPPXULVCS-UHFFFAOYSA-N 208.217 1.069 0 40 BDAB CCNCc1cc(Cl)ccc1OCC(=O)O 62717129 OFQIUZYPNOJJLI-UHFFFAOYSA-N 243.690 1.913 0 40 BDAB CCNC(=O)c1c[nH]c2ccccc2c1=O 39409116 ZENILJYIOBGQSB-UHFFFAOYSA-N 216.240 1.278 0 40 BDAB Cc1cccc(/C=C2/NC(=O)N(C)C2=O)c1 409196327 YZVMAVMQPDNRJC-JXMROGBWSA-N 216.240 1.518 0 40 BDAB CC(=O)Nc1cccc(OCCN(C)C)c1 70256441 WNUYNSFKMHGKPB-UHFFFAOYSA-N 222.288 1.585 0 40 BDAB CC(=O)O[C@H]1Sc2ccccc2NC1=O 79671521 ACDBGMIUOJUVRJ-JTQLQIEISA-N 223.253 1.620 0 40 BDAB COC(=O)[C@@H]1Cc2cc(Cl)ccc2C1=O 34613452 BYUCBODSULLYIS-SECBINFHSA-N 224.643 1.868 0 40 BDAB CC(C)(C)OC(=O)N1C=CCC[C@@H]1C(=O)O 32098781 FFOXQMAOPSBJON-MRVPVSSYSA-N 227.260 1.984 0 40 BDAB COc1cc(OC)c2cc[nH]c2c1C=O 34104306 KLQDMNQHEKTTMN-UHFFFAOYSA-N 205.213 1.998 0 40 BDAB Nc1cnc(Br)c(C(=O)O)c1 217533952 UAOFMIWMDQERPD-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB CNc1ncccc1[C@@H]1CCCN1C(C)=O 72212530 TWVTXIYPAFBYND-NSHDSACASA-N 219.288 1.807 0 40 BDAB C[C@@H](Oc1ccn(-c2ccccc2)n1)C(=O)O 218250922 QNSQROBFTKVJKM-SECBINFHSA-N 232.239 1.724 0 40 BDAB CN[C@@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439179 DHWKWHZLDWGYGD-LLVKDONJSA-N 247.346 1.239 0 40 BDAB NC(=O)C1(CCCc2ccccn2)CCNCC1 72343785 PKERLZOSYGXDLO-UHFFFAOYSA-N 247.342 1.259 0 40 BDAB O=C(Cn1cnc(Cl)c1Cl)NC1CC1 40162840 KFYRMQOHTYCWPA-UHFFFAOYSA-N 234.086 1.469 0 40 BDAB CC(C)(O)C(C)(C)OB(O)c1cccc(F)c1 199406581 ODROFHPQGNXONV-UHFFFAOYSA-N 240.083 1.079 0 40 BDAB OCc1ncccc1I 85384914 DZYZYSLYYJDTLM-UHFFFAOYSA-N 235.024 1.179 0 40 BDAB Cc1ccc2nccc(N3CCNCC3)c2c1 40175308 AIAOFXSCMJXDLF-UHFFFAOYSA-N 227.311 1.953 0 40 BDAB CCc1ccc(-n2cnc(CN)c2)cc1 82531501 JLBOGKAPPGTOFA-UHFFFAOYSA-N 201.273 1.893 0 40 BDAB O=C(OC[C@@H]1CCCNC1)c1ccco1 42768431 XIZORANKTGWNJD-SECBINFHSA-N 209.245 1.436 0 40 BDAB CCC[C@H](C(=O)O)[C@H](O)C(F)(F)F 199552212 BLUFEYGVLACURL-WHFBIAKZSA-N 200.156 1.411 0 40 BDAB O=C1N[C@H](C[C@@H]2CNc3ccccc32)CO1 88466274 NWVLTUQWTXGRCE-RKDXNWHRSA-N 218.256 1.694 0 40 BDAB C[C@H]1CCCCCN1C(=O)[C@@H]1CN(C)CCO1 96444723 PZOUJUKVOGQMEE-RYUDHWBXSA-N 240.347 1.108 0 40 BDAB CP(C)(=O)c1c(F)cccc1C(=O)O 238413808 GKIHTOIBFNHOIJ-UHFFFAOYSA-N 216.148 1.772 0 40 BDAB c1cc2c(cc1Oc1cn[nH]c1)OCO2 95095565 ZNGIQVZBMWZCEG-UHFFFAOYSA-N 204.185 1.931 0 40 BDAB CN1C(=O)C2(CCNCC2)[C@@H]1c1ccccc1 96244735 VZQBWUHSSAQBDX-LBPRGKRZSA-N 230.311 1.570 0 40 BDAB CC(=O)O[C@H]1C[C@H]2CC[C@@H]1[C@H]2OC(C)=O 95884238 LNTSWTDQYLJUEX-RCWTZXSCSA-N 212.245 1.280 0 40 BDAB CCc1cc(N2CCC(N)CC2)nc(C2CC2)n1 96516958 IIFIMNCRRRQTMN-UHFFFAOYSA-N 246.358 1.844 0 40 BDAB C[C@@H](N)c1cccnc1Br 91355933 HSQGKURNDNZGRM-RXMQYKEDSA-N 201.067 1.864 0 40 BDAB C[C@H](O)[C@@H](N)C(=O)Nc1ccc2ccccc2c1 98044668 UJFAUIPJOQKLMK-TVQRCGJNSA-N 244.294 1.486 0 40 BDAB Cc1nn(C)cc1CNc1ccn(C(F)F)n1 256049907 BYCKMXUDKUYALO-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB COC(=O)c1cc(N)c(Br)s1 82046735 SLMFLUFQWGQAPZ-UHFFFAOYSA-N 236.090 1.879 0 40 BDAB C[C@H]1CN(C(=S)NC2CC2)C[C@@H](C)O1 13828398 SIYRFOBGLSADEF-OCAPTIKFSA-N 214.334 1.133 0 40 BDAB CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1CO 208328428 AKTHVEPVLSXJQD-MRVPVSSYSA-N 215.293 1.624 0 40 BDAB Cc1ccc(NC[C@@H]2CCS(=O)(=O)C2)cc1 278831118 RXDMOLCOMSFKFF-NSHDSACASA-N 239.340 1.842 0 40 BDAB CCOC(=O)C[C@H](C)n1ccc(C(=O)OC)n1 575441311 BFCZCFVLMHGHFJ-QMMMGPOBSA-N 240.259 1.184 0 40 BDAB Cn1nccc1[C@H](N)Cc1ccc(F)cc1 69020488 CTHKFCJQBXEHHL-LLVKDONJSA-N 219.263 1.802 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2N[C@@H]2C1 953095801 HTMVQKHONBQQNP-HRDYMLBCSA-N 212.293 1.404 0 40 BDAB COc1ccc(-c2nnsc2C(N)=O)cc1 168102017 HFEPKUOAUJFJNG-UHFFFAOYSA-N 235.268 1.313 0 40 BDAB CCNC(=O)NC[C@H]1COc2ccccc2O1 16681697 DPNHFZOSEUPUDX-VIFPVBQESA-N 236.271 1.146 0 40 BDAB O=C(OCCOCC(F)(F)F)n1ccnc1 1083812830 CKIUOTKEWOPCKY-UHFFFAOYSA-N 238.165 1.447 0 40 BDAB CCCN1CCN(c2nccs2)CC1 60846876 BBDCCYJZCOAHOT-UHFFFAOYSA-N 211.334 1.675 0 40 BDAB Cc1ccc(C(=O)N(C)CC(F)(F)F)c(=O)[nH]1 75122100 HNKNKLSYMRYDLQ-UHFFFAOYSA-N 248.204 1.318 0 40 BDAB CN1CC[C@@]2(CCCNC2)C(F)(F)C1 84239655 IPMZHIOFIYEWIK-SECBINFHSA-N 204.264 1.327 0 40 BDAB O=C(Nc1ccc2c(c1)CCN2)N[C@H]1CCOC1 94891893 WLOSXKCUZKPGRC-NSHDSACASA-N 247.298 1.565 0 40 BDAB Cc1cc(N2CCC(CN)CC2)ccn1 107198595 OSKBBSJWIMXBCV-UHFFFAOYSA-N 205.305 1.565 0 40 BDAB CCCCNC(=O)CN(C)[C@@H](C)c1ccncc1 89954741 RPBVZZNLOMEJCF-LBPRGKRZSA-N 249.358 1.991 0 40 BDAB COC(=O)[C@@H]1C[C@H]1C(=O)NC(C1CC1)C1CC1 95347374 UNMBVPPWOVMPTI-NXEZZACHSA-N 237.299 1.100 0 40 BDAB Nc1c(Cl)c(C2CC2)nc2ccnn12 1548918883 MKHIVCLBKVTFIT-UHFFFAOYSA-N 208.652 1.842 0 40 BDAB CCCCC(=O)N[C@H](C(=O)O)C(C)C 1665716 KYADTFSCDZLZBP-VIFPVBQESA-N 201.266 1.402 0 40 BDAB CCOC(=O)CCc1csc(N)n1 13999091 HGNVJXZPBVJKJH-UHFFFAOYSA-N 200.263 1.221 0 40 BDAB in-vitro NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O 13373646 RUUZDCZRFRLJFC-UHFFFAOYSA-N 228.251 1.065 0 40 BDAB biogenic,in-vitro Cc1[nH]c2nc(CC(C)C)nn2c(=O)c1C 18221982 CWQHTIIVDGNWED-UHFFFAOYSA-N 220.276 1.233 0 40 BDAB NCCCC(=O)N1CCc2sccc2C1 19424023 JIFAVPPPKXRAMF-UHFFFAOYSA-N 224.329 1.372 0 40 BDAB C[C@H]1CC(C)(C)NC(=S)N1CCCC(=O)O 19737444 AGIPFUHLMKYYIT-QMMMGPOBSA-N 244.360 1.599 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2O)C[C@@H](C)O1 19837373 ZFALHOQKXYUTQY-NXEZZACHSA-N 235.283 1.642 0 40 BDAB Cc1ccc(NC(=O)NCCCC(=O)O)cc1 19980959 DPRRSWHKFPYVRG-UHFFFAOYSA-N 236.271 1.981 0 40 BDAB CCc1ccc(CC(=O)NCCCOC)cc1 158204190 PHQPYCDSCJRNQG-UHFFFAOYSA-N 235.327 1.944 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1ccccc1C 12902663 HGUUTHSHUDTFPK-JTQLQIEISA-N 234.299 1.249 0 40 BDAB C[C@H]1CN(C[C@H](O)c2ccccc2)C[C@H](C)O1 34863425 SSOPCJHJRAAACK-OBJOEFQTSA-N 235.327 1.829 0 40 BDAB O[C@@H]1[C@@H](NCC2CC2)CCCC1(F)F 334873845 JXHVUWWGONLCQI-DTWKUNHWSA-N 205.248 1.535 0 40 BDAB COc1coc(CP(=O)(OC)OC)cc1=O 498050916 ZPWYEXVOBSGSCW-UHFFFAOYSA-N 248.171 1.634 0 40 BDAB Cc1cc(N2C[C@@H]3CCCC[C@]3(CO)C2)ncn1 2086856833 QQXGWABYYALBLG-GXTWGEPZSA-N 247.342 1.774 0 40 BDAB c1ccc2c(c1)C[C@@H](CN1CCOCC1)O2 20266897 QUIXCRMRBSOKTP-LBPRGKRZSA-N 219.284 1.322 0 40 BDAB C[C@@H]1CN(C[C@@H]2CCCCO2)C[C@@H](C)O1 40460786 GOUMEBZCQCSBQA-UTUOFQBUSA-N 213.321 1.665 0 40 BDAB O=C1CC[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1 100674163 IJDQMMRUGPTJRM-NEPJUHHUSA-N 249.310 1.673 0 40 BDAB O=C(CCN1C(=O)[C@@H]2C[C@H]2C1=O)c1ccccc1 100935846 WGXNVVAELKLOLK-GHMZBOCLSA-N 243.262 1.264 0 40 BDAB N=C1C(c2nc3ccccc3s2)=C(O)CN1N 102733477 ZAQRLKZCTCBYPC-UHFFFAOYSA-N 246.295 1.732 0 40 BDAB CS(=O)(=O)N1CCC[C@@H](C(F)(F)F)C1 92537 VMZBMHUOGTUGDW-ZCFIWIBFSA-N 231.239 1.220 0 40 BDAB O=C(O)Cc1ccccc1NC(=O)[C@@H]1CCOC1 53200335 BOZLRNFODRNKHI-SNVBAGLBSA-N 249.266 1.289 0 40 BDAB O=C(O)C1(n2cccn2)CCSCC1 41891164 VSONKWFTWKIVIU-UHFFFAOYSA-N 212.274 1.190 0 40 BDAB COC[C@H]1CO[C@H](Cc2ccccc2)O1 1602687 MDYBQSOHZZPJFF-RYUDHWBXSA-N 208.257 1.617 0 40 BDAB CCC[C@H](C)[C@@]1(C)C(=O)NC(=O)N(C)C1=O 1634044 UITOSQGEGYAGQL-CPCISQLKSA-N 226.276 1.137 0 40 BDAB Nc1c(Cl)ncnc1N[C@@H]1CCC[C@@H]1O 1646447 UFNUMDHKUSSWTG-RITPCOANSA-N 228.683 1.038 0 40 BDAB CC[C@H](C(=O)NC(=O)NOC)c1ccccc1 2045527 HWIGOCCSUAXFNM-JTQLQIEISA-N 236.271 1.567 0 40 BDAB Cc1cnn(C(=O)Cn2cc(Cl)c(C)n2)c1 2780413 FPARMROQXBLGCJ-UHFFFAOYSA-N 238.678 1.690 0 40 BDAB COc1ccc2ncc3c(c2c1)OCCOC3=O 53994766 MRUROZNFQGNOFD-UHFFFAOYSA-N 245.234 1.793 0 40 BDAB biogenic COc1ccccc1Nc1ncc(C(=O)O)cn1 8702907 PSKQRIJMRLFXGT-UHFFFAOYSA-N 245.238 1.927 0 40 BDAB COc1ccnc(C(=O)Nc2cnccn2)c1 97380000 NRIVMRDMVKHFGN-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB O=C(CSC1=NCCS1)NC1CCCC1 3233102 MIVSJTFOHHSUGV-UHFFFAOYSA-N 244.385 1.881 0 40 BDAB CSCC[C@@H](N)c1nc(C(C)C)no1 21514452 OFBJOCNGGLZWDV-SSDOTTSWSA-N 215.322 1.946 0 40 BDAB Clc1ccc2c(Cc3nnn[nH]3)c[nH]c2c1 95236386 WEJKQYQRWCLSOP-UHFFFAOYSA-N 233.662 1.925 0 40 BDAB CCN(CC)C(=O)Cc1ccc2c(c1)OCCO2 22250906 BACAAARZXWFMCD-UHFFFAOYSA-N 249.310 1.869 0 40 BDAB NC1CCN(CC(=O)c2cccs2)CC1 50158322 IAXPHQDAZLOHPL-UHFFFAOYSA-N 224.329 1.354 0 40 BDAB CCCc1c(C(=O)O)[nH]c(C)c1C(=O)OC 36379589 XFNHFVZKCXKKFV-UHFFFAOYSA-N 225.244 1.760 0 40 BDAB in-vitro Cn1cc(C(=O)O)c(-c2ccccc2)n1 2548464 YMSOQSQLQLWDQI-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB in-vitro CC[C@H](C)[C@H](NC(=O)NC(C)C)C(=O)O 13110960 FSOVBBLQUJOBFS-YUMQZZPRSA-N 216.281 1.193 0 40 BDAB CCNC(=O)Cc1cc(OC)ccc1OC 20447726 GHNGQQWOLNUTCD-UHFFFAOYSA-N 223.272 1.382 0 40 BDAB Cc1ccc2nc(SCC(N)=O)[nH]c2c1 6622228 MFFDJHNUIIMWNW-UHFFFAOYSA-N 221.285 1.449 0 40 BDAB C[C@@H](N)[C@H]1Oc2ccccc2OC1(C)C 5723050 IQXOOOASMXLSJR-LDYMZIIASA-N 207.273 1.952 0 40 BDAB COC(=O)CC(=O)CCc1c(C)noc1C 20447228 RXLHEAXGEVPFMF-UHFFFAOYSA-N 225.244 1.356 0 40 BDAB O=C(CN1CCCC1=O)Nc1cccc(F)c1 7940238 AYSJXKKMFBSQDG-UHFFFAOYSA-N 236.246 1.387 0 40 BDAB COCCn1cc(Br)ccc1=O 71515062 DPSHRAAMBQYAAQ-UHFFFAOYSA-N 232.077 1.257 0 40 BDAB CCOc1ccc(-c2nnn[nH]2)cc1Cl 71531857 JVVQPRSWLWSUHA-UHFFFAOYSA-N 224.651 1.919 0 40 BDAB CC(C)[C@H](C)CC(=O)N[C@@H](C)C(=O)N(C)C 69383940 OGIBYWKBOPVVQC-ZJUUUORDSA-N 228.336 1.262 0 40 BDAB CCOc1ccc2oc(=O)c(C(N)=O)cc2c1 8390726 RKQZVFBSNPGEFA-UHFFFAOYSA-N 233.223 1.291 0 40 BDAB COc1ccc(CC(=O)Nc2ncnn2C)cc1 96475325 WISODRITFRAHHX-UHFFFAOYSA-N 246.270 1.005 0 40 BDAB CS(=O)(=O)CCSCCc1ccncc1 71884101 JMDVIAATTKXWDR-UHFFFAOYSA-N 245.369 1.402 0 40 BDAB COCCCCN1C(=O)NC2(CCCC2)C1=O 83902491 CIGHOTIQTNDRRA-UHFFFAOYSA-N 240.303 1.278 0 40 BDAB Cc1n[nH]c(-c2ccco2)c1CC(=O)O 72324016 FZNXDRSTCRHWAD-UHFFFAOYSA-N 206.201 1.605 0 40 BDAB Cc1cc(=O)n(C)cc1Br 85398647 VEFBADZSNWPVHQ-UHFFFAOYSA-N 202.051 1.456 0 40 BDAB Fc1cccnc1CNc1ncccn1 95973050 YSYBXDMXZRPPKB-UHFFFAOYSA-N 204.208 1.623 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@@H]2CCC[C@@H]21 89765071 VMYTWOCAXFQNBW-ONGXEEELSA-N 219.288 1.814 0 40 BDAB OCC1CCN(c2nc3cccnc3s2)CC1 409422887 LTLBWJJOXRVNNK-UHFFFAOYSA-N 249.339 1.900 0 40 BDAB CCSc1ncc(CN[C@H](C)C(=O)O)cn1 62717343 MYCBWBNQVMWQSX-SSDOTTSWSA-N 241.316 1.151 0 40 BDAB O[C@@H]1CCCC[C@@H]1NCC1CCOCC1 52172721 ONMYUCNDOMJZAC-NWDGAFQWSA-N 213.321 1.306 0 40 BDAB COC(=O)c1nc(-c2ccc(C)cc2)oc1NN 34633393 FUOLOFVLYUUMPO-UHFFFAOYSA-N 247.254 1.722 0 40 BDAB CCOCCO[C@@H]1CN[C@@H](CC(C)C)C1 217862596 RXMBQUIOYOLZGS-RYUDHWBXSA-N 215.337 1.816 0 40 BDAB CC(C)CN1CCCC[C@@H]1c1nncn1C 72383183 JQFARRMAJBSLHV-LLVKDONJSA-N 222.336 1.998 0 40 BDAB CN(Cc1ccccc1)C[C@H]1CCN(CCO)C1 79414117 KKOKQVSWLPQLLK-OAHLLOKOSA-N 248.370 1.433 0 40 BDAB CCc1ccc([C@H]2[C@H](N)C(=O)N2C)cc1 72228291 ROAVTEYLLCLWHX-QWRGUYRKSA-N 204.273 1.089 0 40 BDAB C[C@H]1CC[C@@H](CN)CN1C(=O)OC(C)(C)C 84237632 XNAMFDCOLGVSON-UWVGGRQHSA-N 228.336 1.981 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@H](C[C@H]1O)C2(C)C 85385751 YAPLRDQFBJRLLP-YGOYTEALSA-N 211.305 1.262 0 40 BDAB Nc1nc2cccc(Cl)c2n1CCO 226214484 NTQOJESCMZGWAG-UHFFFAOYSA-N 211.652 1.264 0 40 BDAB O=Cc1nc(C(F)(F)F)ccc1C(=O)O 225735036 ORXLYQWKCVAUIR-UHFFFAOYSA-N 219.118 1.611 0 40 BDAB CCn1cc(C(=O)O)c(Br)n1 84252906 DPOYHWHHYUDBTC-UHFFFAOYSA-N 219.038 1.364 0 40 BDAB O=C(O)c1ncccc1-c1cccnc1 47214427 ZSRAXFFFFLUKIB-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CC[C@@H](C)CC(=O)N1CC[C@@](F)(C(=O)OC)C1 225631593 BVRDBKYRKGXQQL-SKDRFNHKSA-N 245.294 1.536 0 40 BDAB CC/C=C(/C)C(=O)NC[C@@H]1CCCNC1 44501641 NFKVRSYKBWFTIP-GULOHRGCSA-N 210.321 1.459 0 40 BDAB Cc1cccc(-n2ncc(C(=O)O)c2N)c1C 41257061 CHBCHDBOZOMCFD-UHFFFAOYSA-N 231.255 1.770 0 40 BDAB N[C@@H]1CCN(c2nc(C3CC3)nc3c2CCC3)C1 96516996 WJDKWFHWSHQORR-SNVBAGLBSA-N 244.342 1.380 0 40 BDAB Cn1nccc1COc1nc(C(C)(C)C)no1 91584829 QPEBQJLJZVUNFP-UHFFFAOYSA-N 236.275 1.680 0 40 BDAB COCCOCCOCCc1ccsc1 140993462 PPNKTXMCJMQENN-UHFFFAOYSA-N 230.329 1.970 0 40 BDAB FC(F)Oc1ccc(Cn2cncn2)cc1 96417371 ZOXOMXYQRFKQBU-UHFFFAOYSA-N 225.198 1.928 0 40 BDAB NC[C@@H]1CCCN(c2ccnc(Cl)n2)C1 95072490 FWXUDKSLSYRTBD-QMMMGPOBSA-N 226.711 1.305 0 40 BDAB COc1c(Cl)ccc(C[C@H](N)C(=O)O)c1F 91252329 PVFWDJBNASYQGK-ZETCQYMHSA-N 247.653 1.442 0 40 BDAB CC(C)c1cc(CNCc2ccnn2C)n(C)n1 256053940 UGNSZOOUJQDFIA-UHFFFAOYSA-N 247.346 1.567 0 40 BDAB Cc1cn(CCF)nc1NCc1ccn(C)n1 256050997 HHXFERCQISMOOL-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB Cc1csc(NC(=O)CCCC(=O)O)n1 283072 FVPCIQWWRVJOJG-UHFFFAOYSA-N 228.273 1.645 0 40 BDAB Fc1cc(OCC2OCCO2)cc(F)c1F 95733901 NFPQXXUDQXGHFV-UHFFFAOYSA-N 234.173 1.856 0 40 BDAB Cc1cc(Br)cc2c1C(=O)C(=O)N2 725541889 ONXWZUFXDKESFD-UHFFFAOYSA-N 240.056 1.892 0 40 BDAB CCCCNC(=O)c1nn(C(C)C)cc1N 685936730 UIDCIJBVLGTGOI-UHFFFAOYSA-N 224.308 1.576 0 40 BDAB COC[C@@H](C)NC(=O)Nc1nnc(C)s1 44935589 HEZFWYRIWBEVPD-RXMQYKEDSA-N 230.293 1.003 0 40 BDAB CC[C@@H]1CN(C(=O)c2ccc(CN)cc2)CCO1 36768900 ABTCGKSMBXKPHM-CYBMUJFWSA-N 248.326 1.396 0 40 BDAB C[C@@H](CNS(C)(=O)=O)c1ccccc1 48903376 WDTHQKXTLHLNCK-VIFPVBQESA-N 213.302 1.339 0 40 BDAB C[C@@H](NCCOCCO)C1CCCCC1 37239965 FODVKOMERKOTDA-LLVKDONJSA-N 215.337 1.554 0 40 BDAB CO[C@H]1CCC[C@@H](Oc2ccnc(N)n2)C1 87848773 UCUBNYFFAAJULV-DTWKUNHWSA-N 223.276 1.395 0 40 BDAB in-vitro O[C@H]1CCN(c2cc(C(F)(F)F)ccn2)C1 80788078 IRVKEYXAUUVVRA-QMMMGPOBSA-N 232.205 1.671 0 40 BDAB O=C1NCc2c(F)c(Cl)nc(Cl)c21 89212211 XDMWQSCKMZHECI-UHFFFAOYSA-N 221.018 1.771 0 40 BDAB in-vitro C[C@@H](NCCCN1CCCC1=O)[C@@H]1CCCO1 195560584 GJIFTDWKYVQYLM-NEPJUHHUSA-N 240.347 1.156 0 40 BDAB C[C@@H]1[C@@H](C)S(=O)(=O)CCN1CC1CCC1 89920004 WFQHYLPWIRZCQN-NXEZZACHSA-N 231.361 1.294 0 40 BDAB O=C([C@H]1CCCO1)N1Cc2ccccc2C1 105980626 HNJRLVRTYRWAHA-GFCCVEGCSA-N 217.268 1.708 0 40 BDAB CCO[P@@](=O)(O)C[P@](=O)(O)OCC 15020471 WQGRJTKTBAIFNQ-UHFFFAOYSA-N 232.109 1.388 0 40 BDAB Oc1ccc(CCN2CCOCC2)cc1 31637870 TWKQHZFWEMNGSL-UHFFFAOYSA-N 207.273 1.267 0 40 BDAB N[C@@H](CC(=O)O)c1c[nH]c2ccccc12 12360158 VCQANZIIRHWOIU-VIFPVBQESA-N 204.229 1.642 0 40 BDAB Cc1nc(N2CCC[C@H](C)C2)ncc1C(=O)O 13638902 HFMFCQOKNGSMMI-QMMMGPOBSA-N 235.287 1.720 0 40 BDAB O=C(NCCC1CCNCC1)c1ccccc1 13745785 OJYDXVKHMWVVTO-UHFFFAOYSA-N 232.327 1.806 0 40 BDAB CCOC(=O)c1ccc(N2CCOCC2)s1 16687904 VXLUWPNMHPOIHS-UHFFFAOYSA-N 241.312 1.761 0 40 BDAB CC1(C)O[C@H]2C[C@@H]([C@H]3COC(C)(C)O3)O[C@H]2O1 17316356 AKKRBVFGAWFTRW-QEYWKRMJSA-N 244.287 1.404 0 40 BDAB C[C@@H](NN)c1c(F)c(F)c(F)c(F)c1F 161776400 UXPJESULZCSKNL-UWTATZPHSA-N 226.148 1.906 0 40 BDAB CN1C[C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C1 200927614 ULEOUCZGLWBLDZ-MNOVXSKESA-N 240.347 1.948 0 40 BDAB CNC(=O)NC(=O)CNc1cc(F)ccc1C 10219956 SHRGVNIJTZMYJE-UHFFFAOYSA-N 239.250 1.002 0 40 BDAB Cc1nn(CC(F)(F)F)c(C)c1C=O 20348924 RRKZOSGMOIUOMO-UHFFFAOYSA-N 206.167 1.875 0 40 BDAB O[C@H]1CC[C@H]1Nc1ncnc2ccccc12 585297800 KNZKOMOCXOQJJI-MNOVXSKESA-N 215.256 1.565 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)c1ccc(Cl)s1 585298142 QQSBJVJWZFLOTI-WDSKDSINSA-N 231.704 1.655 0 40 BDAB COC[C@@](C)(CNC(=O)c1ccoc1)OC 575614027 ZJUJNTAXUJHVTI-LLVKDONJSA-N 227.260 1.061 0 40 BDAB N=C(N)N1CC[C@H](Cc2ccccc2)C1 2298120467 YBFAECSYAVHCFH-LLVKDONJSA-N 203.289 1.444 0 40 BDAB Cn1ncc(C(=O)O)c1NC(=O)OC(C)(C)C 71791678 QGGMHAWQLPZVEJ-UHFFFAOYSA-N 241.247 1.465 0 40 BDAB CC(C)S(=O)(=O)CC[C@@H]1CCCCN1 20183708 KGQQCKRDHAEZQL-JTQLQIEISA-N 219.350 1.342 0 40 BDAB CCOC(=O)[C@]1(C)C(=O)Nc2ccccc21 20031737 RSBNDTLBSKKMBI-LBPRGKRZSA-N 219.240 1.460 0 40 BDAB COc1ccc(CNC(=O)c2cnns2)cc1 40554579 KVFZVXISSFTYFB-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB CC1(C)C[C@](C)(Br)C(=O)O1 481518 CRJLLSDDOVOBHY-ZETCQYMHSA-N 207.067 1.866 0 40 BDAB Cc1ccnc2sc(C(N)=O)c(N)c12 462712 ODSPYWPOAKLFEA-UHFFFAOYSA-N 207.258 1.286 0 40 BDAB COC(=O)[C@@H]1O[C@]12CCc1ccccc12 84324055 ZZSLTZSRGCSADP-JQWIXIFHSA-N 204.225 1.400 0 40 BDAB COc1cc(NC(=O)c2cccs2)ncn1 77198764 XPPSCPQDCRSBNH-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB COc1nsc2ccc([C@@H](C)C(N)=O)cc12 1609149 HMKKAPDOCNACMS-ZCFIWIBFSA-N 236.296 1.894 0 40 BDAB c1cc2c(cc1NC1=NCCO1)OCO2 1639228 SMPAXXXLWWFLFY-UHFFFAOYSA-N 206.201 1.213 0 40 BDAB CC(=O)c1cc2ccccc2[n+]([O-])c1N 1642566 VUKBYSIDXZBLAG-UHFFFAOYSA-N 202.213 1.258 0 40 BDAB COc1ccc(CNCCCCO)cc1 1726603 ILFLMMBLUFMENO-UHFFFAOYSA-N 209.289 1.557 0 40 BDAB Cc1ccc(/C=C2/NC(=S)NC2=O)cc1 12410505 LVZWRKRBUQBXCG-RMKNXTFCSA-N 218.281 1.340 0 40 BDAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCO2)c1 804574 DQQCNNHJGNCIMD-LBPRGKRZSA-N 248.282 1.763 0 40 BDAB CCOC(=O)NCC(=O)N[C@@H]1CCCC[C@H]1C 42463882 SFUYLSGCFYNBDJ-NXEZZACHSA-N 242.319 1.427 0 40 BDAB O=C(CNC[C@@H]1CCCO1)N1CCCCCC1 4969128 SMSXKIWDXMLHJU-LBPRGKRZSA-N 240.347 1.158 0 40 BDAB C[C@H]1Cc2c(C(=O)O)ccc(O)c2C(=O)O1 6495303 QRLBIKRXEQOMSF-YFKPBYRVSA-N 222.196 1.192 0 40 BDAB biogenic,in-vitro FC(F)(F)c1csc(N2CCOCC2)n1 1390430 UMEVSSPGBFVQNC-UHFFFAOYSA-N 238.234 1.999 0 40 BDAB c1ccc(-c2nnc(Cn3cncn3)o2)cc1 1385300 HZLXIVUDNMTMLW-UHFFFAOYSA-N 227.227 1.376 0 40 BDAB c1ccc2c(CN3CCNCC3)nccc2c1 52861000 UVHWYUZUFJLGBG-UHFFFAOYSA-N 227.311 1.640 0 40 BDAB CC(C)CCNC(=O)c1ccc(=O)[nH]c1 12553797 ADCCGYJSALVKLN-UHFFFAOYSA-N 208.261 1.151 0 40 BDAB Cc1nc2nc(C)c(-c3ccccc3)c(N)n2n1 9290078 UMCAFQHGFFFARD-UHFFFAOYSA-N 239.282 1.990 0 40 BDAB COC(=O)[C@H](NC(=O)c1ccccn1)C(C)C 35163359 HFRFHRYSHSJEJD-SNVBAGLBSA-N 236.271 1.009 0 40 BDAB CCCNS(=O)(=O)c1cc(C)ccc1C 3366250 FRXQEIXUBGNNCH-UHFFFAOYSA-N 227.329 1.992 0 40 BDAB COCCNC(=O)c1cc(-c2ccco2)[nH]n1 28263103 KQNHJGZLLQZFRA-UHFFFAOYSA-N 235.243 1.046 0 40 BDAB O=C1N[C@@H](c2cccnc2)Nc2ccccc21 11535882 ZQROQEKRGLIYPL-LBPRGKRZSA-N 225.251 1.936 0 40 BDAB biogenic C[C@@H](Sc1nnnn1C)C(=O)c1ccccc1 12882594 NODBIFHVRVCNRC-MRVPVSSYSA-N 248.311 1.574 0 40 BDAB Cc1c(O)cccc1OCCN1CCOCC1 36896562 RXCXLSWBMWWULG-UHFFFAOYSA-N 237.299 1.412 0 40 BDAB in-vitro O[C@H](CN1CCC[C@@H](O)C1)c1ccccc1 2644821 UXDSNEZYZXMQEY-CHWSQXEVSA-N 221.300 1.177 0 40 BDAB C[C@@H](c1ccccc1F)N(CC(N)=O)C1CC1 49237343 TWIYLNNXCBMSRF-VIFPVBQESA-N 236.290 1.836 0 40 BDAB COC(=O)c1sccc1NC(=O)NC1CC1 13736881 ADMFWLBRXBVGBQ-UHFFFAOYSA-N 240.284 1.819 0 40 BDAB COCCN1c2ccccc2[C@H](C(N)=O)C[C@H]1C 65466482 JGCSSTRDOBHQAD-ZYHUDNBSSA-N 248.326 1.501 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2ccc(C)cc2C)CN1 19735821 PORGOWVHPSLNGC-RYUDHWBXSA-N 249.310 1.586 0 40 BDAB Cn1ncnc1CNc1cccc(F)c1F 83970718 FSWRXEVEIYSOIK-UHFFFAOYSA-N 224.214 1.705 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H]1CCn2cncc2C1 96785907 YPYWTJPPEWKECY-NWDGAFQWSA-N 247.342 1.847 0 40 BDAB Cc1ccsc1C(=O)NCC(C)(C)C(=O)O 97228547 PRFAVMWJSPYVHU-UHFFFAOYSA-N 241.312 1.897 0 40 BDAB O=C(O)c1cc(NCC2CCC2)ncn1 98214058 GUEOEYOMIZFFMN-UHFFFAOYSA-N 207.233 1.387 0 40 BDAB COC(=O)CN(CC(F)(F)F)C1CCCC1 89400896 KAYVGXNDEJASGN-UHFFFAOYSA-N 239.237 1.966 0 40 BDAB C[C@H]1CN(CCCCCCO)C[C@@H](C)O1 75105535 HYQABNUGSUNISB-TXEJJXNPSA-N 215.337 1.648 0 40 BDAB CN(C)c1ccc(NC(=O)c2ccnn2C)nc1 75572936 LVJUSPFLUQGLTQ-UHFFFAOYSA-N 245.286 1.133 0 40 BDAB CCn1nc(C(=O)NC(C)(C)C)cc1N 408717007 USQNMXSNWXFPPJ-UHFFFAOYSA-N 210.281 1.014 0 40 BDAB Cc1cnc(Nc2ccccc2)n(N)c1=O 408976677 BRDDKBAMSWEPCB-UHFFFAOYSA-N 216.244 1.009 0 40 BDAB CCNC(=O)N1CCN[C@H](c2ccccc2)C1 73633241 ZCVOKNKWDWOFAS-LBPRGKRZSA-N 233.315 1.362 0 40 BDAB C[C@@H](CN)[C@H]1C(=O)N(C)c2ccccc21 39105331 IPQHZOJSZRPBRA-GZMMTYOYSA-N 204.273 1.341 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1cnc(Cl)s1 79422110 NBZAXXFTPJSYNZ-YFKPBYRVSA-N 233.724 1.102 0 40 BDAB Cc1oc(-c2ccc(N)cc2)nc1C(=O)O 72208493 KHEUQPLMGCOFQK-UHFFFAOYSA-N 218.212 1.930 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H](CN)C2 217124605 SAVSSVCNGHKMNC-DCAQKATOSA-N 240.347 1.981 0 40 BDAB Nc1ccccc1[C@@H](O)c1ccncc1 75601586 UPRNOIGBHHUETE-LBPRGKRZSA-N 200.241 1.746 0 40 BDAB O=S(=O)(NCCCc1ccccc1)C1CC1 38489934 KRXVMOCNBRRNDK-UHFFFAOYSA-N 239.340 1.701 0 40 BDAB Cc1ncc([C@H](CN)N2CCCCC2)cn1 74073207 SLCWACIQXYOTGW-LBPRGKRZSA-N 220.320 1.271 0 40 BDAB Cc1nc(N)c2ccc([C@@H]3CCCCN3)nc2n1 72343706 ZYGFQLMTQQGZGR-JTQLQIEISA-N 243.314 1.730 0 40 BDAB Cc1ncc(-c2nnc(-c3coc(C)n3)o2)cn1 216613781 HKUCACHHRPLYLR-UHFFFAOYSA-N 243.226 1.798 0 40 BDAB NCc1ccc(-c2ccccc2)[nH]c1=O 43404291 MHGOWIVBEZPWJL-UHFFFAOYSA-N 200.241 1.501 0 40 BDAB OCCN(Cc1ccc(Cl)nc1)C1CC1 42479088 DSLAQWWGELYWSH-UHFFFAOYSA-N 226.707 1.692 0 40 BDAB CC(C)=CCOC(=O)c1ccc(C(N)=O)nc1 195549698 AAYZVTZEBVUQAL-UHFFFAOYSA-N 234.255 1.304 0 40 BDAB O=C(O)C(F)(F)Sc1ncccn1 88099351 WELNUPWTLJBTQR-UHFFFAOYSA-N 206.173 1.246 0 40 BDAB NCCc1cc2cccc3c2n(c1=O)CCC3 44397872 FUFBMQWOYICZPM-UHFFFAOYSA-N 228.295 1.449 0 40 BDAB Nc1cc2cc(Br)cnc2nc1N 40165648 OGNOYQCTBGBNHS-UHFFFAOYSA-N 239.076 1.557 0 40 BDAB C[C@@H](N)c1n[nH]c(-c2ccccc2F)n1 82752507 RWLOTAUEIAWDOO-ZCFIWIBFSA-N 206.224 1.631 0 40 BDAB Fc1ccccc1COC[C@@H]1CCNC1 42771794 FHSZKKHBMHSGKY-SNVBAGLBSA-N 209.264 1.952 0 40 BDAB Cc1c(I)ccnc1NN 199545207 LREDNLYYPMVVDL-UHFFFAOYSA-N 249.055 1.280 0 40 BDAB COc1cccc(O[C@H]2CCCNC2)n1 82458616 OZSIELSDFTXLPR-VIFPVBQESA-N 208.261 1.221 0 40 BDAB CC(C)c1cc2c(=O)[nH]c(N)nc2s1 148604934 AYJNKAJVCQLKEI-UHFFFAOYSA-N 209.274 1.690 0 40 BDAB COc1ccc(CCn2cc(C(N)=O)cn2)cc1 95453571 RUEKOXKCWAURDT-UHFFFAOYSA-N 245.282 1.233 0 40 BDAB CNCCN(CCN(C)C)Cc1ccccc1 96523955 SGKVTTNVKHRBGI-UHFFFAOYSA-N 235.375 1.270 0 40 BDAB CCn1ccc(CN2CCCC[C@@H]2CN)n1 96523610 AKVHDZFLJHXGAW-GFCCVEGCSA-N 222.336 1.216 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@@H](C2CC2)C1 95642330 HHEGEBMPXPIGCR-SNVBAGLBSA-N 226.320 1.605 0 40 BDAB COC(=O)CCCC(=O)N1[C@@H](C)CC[C@H]1C 97378124 WNYQHYHXNIEMSW-AOOOYVTPSA-N 227.304 1.729 0 40 BDAB COc1cccc(NC[C@H]2C[C@@H]2CN)c1 96509426 AHWYKSMUPXDZLA-NXEZZACHSA-N 206.289 1.702 0 40 BDAB COCCCNCc1ccnn1CC(C)C 256052761 ONYDYIODKTWIPS-UHFFFAOYSA-N 225.336 1.665 0 40 BDAB CC(=O)[C@@H]1CCN(c2cc(C)nc(C)n2)C1 390826321 ICXBSCQMPULQRQ-LLVKDONJSA-N 219.288 1.509 0 40 BDAB COC(=O)c1ccnc(F)c1Br 47202526 JBQRECAJGREBGX-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB in-vitro CC1(C)C(=O)c2ccccc2S1(=O)=O 96190261 HVJMULOASIFIRW-UHFFFAOYSA-N 210.254 1.435 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CC[C@]1(C)CNC2 168617351 BAHCVLFBVLHHJZ-VXGBXAGGSA-N 226.320 1.653 0 40 BDAB Cc1ccc(C[C@@H]2CC(=O)NC2=O)cc1 104271022 DHWHEQARJOYCGB-SNVBAGLBSA-N 203.241 1.200 0 40 BDAB O=C(O)c1ccc(O)c2c1Cc1cccn1-2 1772591756 OCQHPUJFFMEHQP-UHFFFAOYSA-N 215.208 1.785 0 40 BDAB Cc1cccc(O[C@@H](C)C(=O)N2CCC2)c1 12975921 UACJWXKKXOLXCV-NSHDSACASA-N 219.284 1.995 0 40 BDAB Cc1cc(N2C(=O)[C@H]3CC=C[C@H](C)[C@@H]3C2=O)no1 17857022 IHGZQBCJDXDNEH-ARENWVFISA-N 246.266 1.685 0 40 BDAB C[S@](=O)(=S)OCc1ccccc1 166717657 VWGMLICGELEWLM-GFCCVEGCSA-N 202.300 1.494 0 40 BDAB CCOC(=O)CC[C@@]1(C)OC[C@H](C)O1 1693626 IAZAUEBWBHMDGV-WPRPVWTQSA-N 202.250 1.481 0 40 BDAB O=c1ncc(OCc2ccccc2)c[nH]1 205534662 NNADQOVQKXBMFD-UHFFFAOYSA-N 202.213 1.349 0 40 BDAB CC[C@@H](O)COc1ccc(C(C)=O)c(O)c1 5468938 TWIBPMBWILNLRV-SECBINFHSA-N 224.256 1.745 0 40 BDAB C[C@H](O)c1ccc(OCC(=O)N(C)C)cc1 21952252 MDLHUWLSMRBNNL-VIFPVBQESA-N 223.272 1.207 0 40 BDAB in-vitro NC1=NC(Nc2ccccc2)=NC2(CCCC2)N1 5741096 GALPIDQVWMEDBO-UHFFFAOYSA-N 243.314 1.643 0 40 BDAB CCCC[C@H](NC(=O)CCCCCO)C(=O)O 1595635455 VGKVUFHXUKIEKA-JTQLQIEISA-N 245.319 1.299 0 40 BDAB CC(C)(C)NC(=O)c1[nH]nnc1-c1ccccc1 1775969220 CMVBIIJVDXCSPN-UHFFFAOYSA-N 244.298 2.000 0 40 BDAB FC(F)(F)c1cccc([C@@H]2CNCCN2)c1 39363559 YFYVJMADMDQPCS-JTQLQIEISA-N 230.233 1.939 0 40 BDAB O=C(c1cc(=O)c2ccccc2[nH]1)N1CCCC1 70244022 QYNLFCYMCHEABW-UHFFFAOYSA-N 242.278 1.764 0 40 BDAB O=C(NC[C@@H]1CCOC1)c1ccc(Cl)o1 40514292 SWQLJKXJOMVHBK-ZETCQYMHSA-N 229.663 1.699 0 40 BDAB Cc1cccc(C(=O)NCCCn2cccn2)n1 40072363 PHWZSBANJQXBEM-UHFFFAOYSA-N 244.298 1.407 0 40 BDAB C[C@@H]1CN(c2ccccc2C=O)CCO1 20078974 WGUIIOCMZOJYAU-SNVBAGLBSA-N 205.257 1.724 0 40 BDAB Cc1cc(NC(=O)Cc2c(C)noc2C)n(C)n1 40504920 IDBQAAPPSLPEIM-UHFFFAOYSA-N 248.286 1.515 0 40 BDAB COCC(=O)n1cc(C(=O)OC)c2ccccc21 299065 OGWWNQUWLUYRKE-UHFFFAOYSA-N 247.250 1.715 0 40 BDAB Cc1ccc(CN2C(=O)C=CC2=O)cc1 104135 PKRXXDLNTFLPRG-UHFFFAOYSA-N 201.225 1.420 0 40 BDAB Cn1cnc2c(=O)oc3ccccc3c21 272770 PYBRFNFQHRUEEZ-UHFFFAOYSA-N 200.197 1.680 0 40 BDAB C[C@H]1CCCN(CCNC(=O)c2ccoc2)C1 46879238 CZJUIYSPKQIAEM-NSHDSACASA-N 236.315 1.741 0 40 BDAB CCc1ccc2c(c1)[C@@H](CCN)C(=O)N2 22218303 VOPHTUOLZVICOY-SECBINFHSA-N 204.273 1.634 0 40 BDAB in-vitro C[C@H](O)CCNC(=O)Nc1ccccc1F 78782127 LCMPANXAPDNYOA-QMMMGPOBSA-N 226.251 1.718 0 40 BDAB C[C@H]1CN(C2CCCCC2)C(=S)NC1=O 2045112 KTVGYJQAFBUPNA-QMMMGPOBSA-N 226.345 1.672 0 40 BDAB Cc1cc(NC(=O)CC[C@H]2CCCO2)n(C)n1 47489579 QHKGGYIGLSROKY-SNVBAGLBSA-N 237.303 1.626 0 40 BDAB O=C1CCC(=O)N1C[C@H]1C[C@H]2CC[C@@H]1C2 4428858 ZLGRONYEMIIBEG-IVZWLZJFSA-N 207.273 1.572 0 40 BDAB CCOC(=O)C1=NNC[C@H]1c1ccccc1 4914602 DLJGDEHBDGYOTJ-JTQLQIEISA-N 218.256 1.293 0 40 BDAB COCc1n[nH]c(N)c1-c1cccs1 8701434 BTJVRGGZQGZTBZ-UHFFFAOYSA-N 209.274 1.867 0 40 BDAB O=C(c1ncn[nH]1)N1CCC[C@H](C(F)(F)F)C1 95041704 JMIIFYQBZRHMMT-LURJTMIESA-N 248.208 1.219 0 40 BDAB C[C@@H]1CCc2c(C(=O)NCCO)csc2C1 35102221 FSFBMFROLVVLDU-MRVPVSSYSA-N 239.340 1.595 0 40 BDAB C[C@](N)(C(=O)O)c1cccc(Br)c1 1685196 VLAAMUVAJIERNC-SECBINFHSA-N 244.088 1.708 0 40 BDAB biogenic CN(CCNC(=O)C1CC1)c1ccccc1 53207379 NNDNFVSQIZTWBP-UHFFFAOYSA-N 218.300 1.649 0 40 BDAB CCCc1noc(CCC(=O)N[C@H](C)CC)n1 58167256 CJTAPORLWWCXTJ-SECBINFHSA-N 239.319 1.869 0 40 BDAB CNCC(=O)N1CCC[C@H]1c1ccccc1C 37817334 AMJPNJVCEIVPNB-ZDUSSCGKSA-N 232.327 1.878 0 40 BDAB COC(=O)/C=C1/C(=O)O[C@@]2(C)CCCC[C@H]12 104199851 OLQQKEWSROOQRK-IYWFGIAKSA-N 224.256 1.592 0 40 BDAB CN[C@@H](CN)c1ccccc1Br 50269918 GPFZOTUSZMDDIF-VIFPVBQESA-N 229.121 1.668 0 40 BDAB Cc1ccc(C)c(CC(=O)NC[C@@H](N)C2CC2)c1 95394023 VSVILRGEMYIGAZ-CQSZACIVSA-N 246.354 1.699 0 40 BDAB O=C1O[C@H]2C=CC=CC2=C[C@H]1C(=O)C(F)(F)F 100502998 HOESXULNIOQUOK-YUMQZZPRSA-N 244.168 1.712 0 40 BDAB COc1ccc(C(=O)/N=c2/sccn2C)cc1 12733379 SQDWSMPIRGBKQX-OUKQBFOZSA-N 248.307 1.836 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1nnc2ccccn12 23244561 PVIHZSREFQLUNF-BDAKNGLRSA-N 230.271 1.002 0 40 BDAB C[C@@]1(CNC(=O)c2ccncc2)CCCC[C@@H]1O 84673432 NLFQIAVNOOGHPG-JSGCOSHPSA-N 248.326 1.753 0 40 BDAB COCCOc1c(F)cc(N)cc1F 38040295 PPFDNNPZWGKHLI-UHFFFAOYSA-N 203.188 1.572 0 40 BDAB O=Cc1c(N2CCCC2)nc2ccccn12 3887713 CMLWJSZJQYBNNE-UHFFFAOYSA-N 215.256 1.747 0 40 BDAB Cn1c(-c2ccc[nH]c2=O)nc2ccccc21 4002590 VAYJJHVGMMXICE-UHFFFAOYSA-N 225.251 1.929 0 40 BDAB C[C@H](c1ccc(F)cc1)N1CC[C@H](N)C1=O 49649259 DABKZTKKXDLJCG-KCJUWKMLSA-N 222.263 1.446 0 40 BDAB in-vitro N[C@H](Cc1ccc(F)c(Cl)c1F)C(=O)O 39712981 LTROQNFDZXDJKW-ZCFIWIBFSA-N 235.617 1.573 0 40 BDAB CCNC(=O)CN(CC)c1cccc(CO)c1 97020501 YIDWIGUTOMDPGN-UHFFFAOYSA-N 236.315 1.141 0 40 BDAB CC/C=C(\C)C(=O)NC[C@@H]1CCN(C2CC2)C1 97086660 WMHCMNNQLHDWAK-QNCMIEPLSA-N 236.359 1.943 0 40 BDAB COCCn1nc(-c2ccc(F)cc2)oc1=O 65590447 VVTLDXQVVHLSLH-UHFFFAOYSA-N 238.218 1.289 0 40 BDAB C[C@@H]1C=CC[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]21 408673970 WQHMAWVQKKOQCU-WYUUTHIRSA-N 249.310 1.363 0 40 BDAB Cc1ccc(N2C[S@](=O)CC2=O)cc1 4642428 NMEGSBFDYNPYMM-AWEZNQCLSA-N 209.270 1.048 0 40 BDAB Cc1cc(N)ccc1OCCN1CCOCC1 14630479 RGCNFRFUHYENJX-UHFFFAOYSA-N 236.315 1.288 0 40 BDAB O=C(O)CCC(=O)N1CCOc2ccccc21 6919152 QVSUSQBDPRFQKL-UHFFFAOYSA-N 235.239 1.277 0 40 BDAB Cc1noc(C)c1S(=O)(=O)NCCC(C)C 7374374 NHTGLMMKUQVFQV-UHFFFAOYSA-N 246.332 1.616 0 40 BDAB C[C@H](CC(N)=O)NCCC1Cc2ccccc2C1 90853865 NIOFWTZBDYWSHI-LLVKDONJSA-N 246.354 1.645 0 40 BDAB CCNC(=O)c1csc([C@H](C)OCC)n1 96416402 IEDSDKQZPNWTDK-ZETCQYMHSA-N 228.317 1.990 0 40 BDAB CCOC(=O)c1cc(C(=O)O)nn1CC(F)F 408717791 UMQWTZMDIRKAGK-UHFFFAOYSA-N 248.185 1.023 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)N[C@H](C)C2)cn1 70075985 NPGIXBYVPUPUHW-GHMZBOCLSA-N 233.315 1.212 0 40 BDAB Cc1cc(O)nc(CN2C[C@H](C)C[C@@H](C)C2)n1 8764065 LGGCXDXBASLRDT-NXEZZACHSA-N 235.331 1.969 0 40 BDAB O[C@H](CN1CCCSCC1)C(F)(F)F 82680172 IELZLOBHRAGYBB-SSDOTTSWSA-N 229.267 1.349 0 40 BDAB Cc1cc([C@]2(C)NC(=O)N(C)C2=O)c(C)o1 72067811 YEOSQBXTCNMQTM-NSHDSACASA-N 222.244 1.293 0 40 BDAB Cc1cccc(C2(CNC(=O)CO)CCCC2)c1 95979945 QGVSCQZFVCZHJE-UHFFFAOYSA-N 247.338 1.915 0 40 BDAB CCCCS(=O)(=O)N[C@H](C)c1cnn(C)c1 27919666 QMONFVUOVSSCJW-SECBINFHSA-N 245.348 1.201 0 40 BDAB CCn1ncc(Cl)c1-c1nnc(N)s1 408717707 PGIRTIIBAYTELD-UHFFFAOYSA-N 229.696 1.657 0 40 BDAB COC(=O)c1c(F)cc(N)cc1Cl 114602609 ZONCHFWDDLYREM-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB Cn1ccc(CNCc2cccs2)n1 20351116 IRYXZMJJMYSJAT-UHFFFAOYSA-N 207.302 1.771 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O 34448841 IFAMSTPTNRJBRG-DJLDLDEBSA-N 241.287 1.859 0 40 BDAB NCc1cc(Cl)ccc1-n1cncn1 38325432 ZGNLUCLPHZVBHK-UHFFFAOYSA-N 208.652 1.379 0 40 BDAB Clc1csc(N2CCNCC2)n1 75835245 RONHBPYLQWCXBG-UHFFFAOYSA-N 203.698 1.206 0 40 BDAB c1csc(CNC[C@H]2CCc3nccn32)n1 306144403 ZEHZGZIBEODUOY-SECBINFHSA-N 234.328 1.617 0 40 BDAB CNC(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C 32648178 USWDEOYLKOZYBE-ZCFIWIBFSA-N 235.209 1.517 0 40 BDAB COCOCCCNc1cc(C)nc(C)n1 521398427 GWTVRSXLUZRVJJ-UHFFFAOYSA-N 225.292 1.516 0 40 BDAB CCOC(=O)c1cc(OCC)ccc1N 37475560 ABSSMIOKIYSHBF-UHFFFAOYSA-N 209.245 1.844 0 40 BDAB CCOC(=O)c1cnc(Cl)cc1NN 71788963 IJTSWKZASWNNMA-UHFFFAOYSA-N 215.640 1.197 0 40 BDAB Cc1cc(N)ccc1Sc1nnc(C)n1N 70462269 IEHFLRBQWWWAER-UHFFFAOYSA-N 235.316 1.342 0 40 BDAB CCOC(=O)[C@H](CN)[C@@](C)(CC)N1CCCC1 72210435 DDUUSFCOUXACEG-WCQYABFASA-N 242.363 1.389 0 40 BDAB C=CC(=O)Nc1ccc(-n2cccn2)cc1 37004513 JOOOLIIDRRRHHS-UHFFFAOYSA-N 213.240 1.997 0 40 BDAB c1cc(-c2ccsc2)n2ncnc2n1 39593892 DHFDMAUGEDDNGQ-UHFFFAOYSA-N 202.242 1.853 0 40 BDAB CC(C)CC(=O)NCc1ccc(NC(N)=O)cc1 32899159 QRZBNCVATSRSFZ-UHFFFAOYSA-N 249.314 1.840 0 40 BDAB c1ccc2nc(N3CCCOCC3)cnc2c1 374021155 BXAKGYFJZYPYHQ-UHFFFAOYSA-N 229.283 1.857 0 40 BDAB CCCNC(=O)CN1CCS[C@@H](CC)C1 76073827 YCJDSPYWZDDWFK-JTQLQIEISA-N 230.377 1.340 0 40 BDAB CCOC(=O)[C@@](C)(N)Cc1ccc(OC)cc1 71169734 ULPOWYZOMZHZQV-ZDUSSCGKSA-N 237.299 1.518 0 40 BDAB Cc1ccc([C@H]2CCCN(CCO)C2)nc1 72381328 KQZXWJZCXZNLEG-LBPRGKRZSA-N 220.316 1.562 0 40 BDAB Cc1cc(C(=O)NC2CCCC2)nc(N(C)C)n1 72241180 JSVPNMGTZATZKN-UHFFFAOYSA-N 248.330 1.523 0 40 BDAB NC(=S)Nc1cccc(-c2ccn[nH]2)c1 85389775 KYDLNFIOGKAUOC-UHFFFAOYSA-N 218.285 1.732 0 40 BDAB OC[C@H]1CCCN1CC1(O)CCCCC1 83585935 MAMCHOHLVLEYIB-LLVKDONJSA-N 213.321 1.138 0 40 BDAB O=C1C[C@]2(CCNC2)CN1c1cccc(F)c1 96100169 CZLDUOWXMFKFBY-ZDUSSCGKSA-N 234.274 1.542 0 40 BDAB CCOC(=O)c1c[nH]c(=O)n1Cc1ccccc1 94968063 DMLACCPBDCCKGA-UHFFFAOYSA-N 246.266 1.401 0 40 BDAB COC(=O)[C@@H](N)Cc1ccc(C)cc1F 95640200 AFWVPBNGGZFFEJ-JTQLQIEISA-N 211.236 1.177 0 40 BDAB C[C@@H](C(=O)Nc1cc(F)ccc1O)N(C)C 95443637 RUBWWXXATADMOT-ZETCQYMHSA-N 226.251 1.420 0 40 BDAB CC(=O)Nc1nc(-c2cnn(C)c2)cs1 95401213 JTKBEFRJZRCYNR-UHFFFAOYSA-N 222.273 1.502 0 40 BDAB COc1c(C)cc(C(=O)C(=O)O)cc1C 95731444 JAQSXARFGDZLOC-UHFFFAOYSA-N 208.213 1.579 0 40 BDAB CCOC(=O)/C(Br)=C1\CCCO1 90460734 NMXGBBLRCHDHIC-SREVYHEPSA-N 235.077 1.966 0 40 BDAB Cc1nc2ccccn2c1CC(=O)NC1CCC1 257268523 MMCFMONSARTYOM-UHFFFAOYSA-N 243.310 1.854 0 40 BDAB CC(C)Cc1noc([C@@H]2C[C@H]3CC[C@H]2N3)n1 250496147 JCPHEABBGRDREL-OPRDCNLKSA-N 221.304 1.876 0 40 BDAB CCOC(=O)c1sc(N)nc1COC 21986889 SSPWUMHZSKIWSU-UHFFFAOYSA-N 216.262 1.048 0 40 BDAB COC(=O)/C(=C/c1ccc(OC)cc1)CN 380993712 LVFQWBGDTSTIFX-JXMROGBWSA-N 221.256 1.210 0 40 BDAB C[C@H](C(=O)Nc1cnccn1)C(C)(F)F 297925914 CGAIKFOBCHROPC-ZCFIWIBFSA-N 215.203 1.706 0 40 BDAB CCOc1ccc(OC)c(CC(N)=O)c1 685937545 JSWGJYLEOZVENG-UHFFFAOYSA-N 209.245 1.122 0 40 BDAB COc1cc(C)c(S(=O)(=O)N(C)C)c(C)c1 70253513 XVDOLXKXIWWXFC-UHFFFAOYSA-N 243.328 1.562 0 40 BDAB O=C(Nc1nc2c(s1)COCC2)C1CC1 75442831 GTIUGYRTNUZIPW-UHFFFAOYSA-N 224.285 1.564 0 40 BDAB Cc1cc(C)cc(CNC[C@@H]2CN(C)CCO2)c1 105471173 DSFOBGZGYYUGFS-OAHLLOKOSA-N 248.370 1.724 0 40 BDAB O=[N+]([O-])/C=C(/Cc1ccccc1)N1CCOCC1 96839130 AWKVGCYQBUNKIM-QBFSEMIESA-N 248.282 1.679 0 40 BDAB C[C@H]1C[C@@H](N(C)Cc2cccc(F)c2)C(=O)O1 40023624 NYACOOQHXRJWAZ-JOYOIKCWSA-N 237.274 1.962 0 40 BDAB CS[C@@H]1CC[C@@H](N(C)CCOCCO)C1 195531510 VVYCXIICIBWBDS-GHMZBOCLSA-N 233.377 1.211 0 40 BDAB CCc1nc(CC)n(Cc2ccon2)n1 84489917 QREAEHBODJGBSX-UHFFFAOYSA-N 206.249 1.439 0 40 BDAB CC(C)OCCCN(C)CC(C)(C)O 95400265 NYJCJQSEDAAFRK-UHFFFAOYSA-N 203.326 1.504 0 40 BDAB CSCCN(C)[C@H]1CCN(C(C)C)C1=O 95422871 TWCDBLJOXQFSSB-JTQLQIEISA-N 230.377 1.291 0 40 BDAB CCOC(=O)[C@@H](CC)C(=O)c1cccnc1 2042860 ZWLKICTTYJPHSR-JTQLQIEISA-N 221.256 1.854 0 40 BDAB O[C@@H]1CC[C@@H]1NCc1cc(F)cc(F)c1 585298242 RQVFMXXLUZUAOG-WDEREUQCSA-N 213.227 1.578 0 40 BDAB O=C(C1CC1)N1CCC[C@@H](Oc2ccncn2)C1 575604990 JUROYJFZRUDVAF-LLVKDONJSA-N 247.298 1.256 0 40 BDAB O=C(Nc1ccon1)[C@H]1CCCC[C@H]1C(=O)O 28225485 JLJDDHYHKCOKFS-JGVFFNPUSA-N 238.243 1.504 0 40 BDAB Cc1cc(NN)c2cc3c(cc2n1)OCO3 13208326 SGSHZGYZRDZABO-UHFFFAOYSA-N 217.228 1.558 0 40 BDAB CC(=O)c1ccc(Nc2nc(=O)c(C)n[nH]2)cc1 5009010 ZJUYEWLTHIGQHR-UHFFFAOYSA-N 244.254 1.420 0 40 BDAB CCNC(=S)Nc1cc(C(=O)O)ccc1C 5375194 AHSLRMIYADEAMT-UHFFFAOYSA-N 238.312 2.000 0 40 BDAB O=C1[C@H]2CCSCN2C(=O)N1c1ccccc1 5567617 MCAPLTNKUWRKLH-SNVBAGLBSA-N 248.307 1.918 0 40 BDAB C[C@@H](NC(=S)NC1CCCCC1)C(=O)O 5920498 WRPUYTBOBOOMBQ-SSDOTTSWSA-N 230.333 1.256 0 40 BDAB O=C(NC1CCCCCC1)c1ccc(=O)[nH]c1 12772275 SKIAARNXEKTUBK-UHFFFAOYSA-N 234.299 1.828 0 40 BDAB O=C(O)c1ccc2nc3ccccc3n2n1 16545581 DUZMONFMEFGXKM-UHFFFAOYSA-N 213.196 1.581 0 40 BDAB OCC[n+]1cccc(-c2nc3ccccc3[nH]2)c1 5635541 JBRIYVWZPCYJKN-UHFFFAOYSA-N 240.286 1.510 0 40 BDAB NC(=O)COc1ccc(Br)cc1F 3404323 MOJZUBNDFOCLQS-UHFFFAOYSA-N 248.051 1.452 0 40 BDAB Cc1cccc(OCC(=O)NC[C@@H]2CCCO2)c1 350376 KMZYTQIQNVFKNF-ZDUSSCGKSA-N 249.310 1.669 0 40 BDAB CC1(C)OCC[C@@H]1NCc1ccncc1F 336218364 YESPVBUSVVAYNK-NSHDSACASA-N 224.279 1.878 0 40 BDAB O=C(c1ccoc1)N1CC(Nc2ncccn2)C1 238870532 MUGCZEPGYXMAFE-UHFFFAOYSA-N 244.254 1.006 0 40 BDAB O=c1nccc(-c2cnc3ccccc3n2)[nH]1 16545609 ZXDFQJXMCWDYKI-UHFFFAOYSA-N 224.223 1.380 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO 101765613 JQHBHTHANVXQHT-XWLWVQCSSA-N 241.331 1.918 0 40 BDAB O=C1N[C@@H](Nc2nccs2)c2ccccc21 22064093 GNCCTNBSCWJDET-VIFPVBQESA-N 231.280 1.997 0 40 BDAB COC(=O)c1oc2c(c1C)C(=O)CCC2 530418 BKMDRLUXEMRBNW-UHFFFAOYSA-N 208.213 1.894 0 40 BDAB COC(=O)C(C(=O)OC)=C(SC)SC 157351 RYTQSXPVBDGXEW-UHFFFAOYSA-N 236.314 1.270 0 40 BDAB CC[C@@H](C(=O)O)N(C)Cc1scnc1C 82633594 YIHYXSHZSIYUAB-QMMMGPOBSA-N 228.317 1.747 0 40 BDAB Nc1n[nH]cc1-c1nnc(-c2ccccc2)o1 12377067 WUMKVWFCEMCURC-UHFFFAOYSA-N 227.227 1.709 0 40 BDAB Cc1cc(C)c(CN(C)CC(N)=O)c(C)c1 53331179 VMEPKLWUDUMVIS-UHFFFAOYSA-N 220.316 1.529 0 40 BDAB CCOC1(NC(=O)N(C)C)[C@@H]2CCC[C@H]21 1567012 HCAHFKQFRVJFAN-RKDXNWHRSA-N 212.293 1.420 0 40 BDAB CCOC(=O)[C@@H](c1ccccc1)[C@H](C)N 1710341 GQEDVMVEVIKYGN-GXSJLCMTSA-N 207.273 1.681 0 40 BDAB O=Cc1c(Cl)n(-c2ccccc2)[nH]c1=O 3850776 FAWPCYLJLGMNGA-UHFFFAOYSA-N 222.631 1.632 0 40 BDAB O=C(O)C[C@@H]1CCCN(c2cnccn2)C1 54298024 QEZTTXSSYIUUFQ-VIFPVBQESA-N 221.260 1.168 0 40 BDAB CC(=O)Oc1ccccc1/C=C\C(=O)O 8619370 UXOWQQCLBQBRMQ-SREVYHEPSA-N 206.197 1.710 0 40 BDAB COC1=C(c2ccccc2)[C@@H](CC(=O)O)OC1=O 34164638 LZQYAYALNIMEFX-SECBINFHSA-N 248.234 1.444 0 40 BDAB C[C@@H]1CNCCN1Cc1ccc(Cl)nc1 54372139 HLPWSUZEVFWXAB-SECBINFHSA-N 225.723 1.529 0 40 BDAB Cc1cc(C(=O)Nc2nccs2)nn1C 9001835 XAJKBVQYSAUIEC-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB CCOc1ccccc1NC(=S)NC(C)=O 9064211 MHKZSTJMGHCXAX-UHFFFAOYSA-N 238.312 1.918 0 40 BDAB COc1ccc(NC(=O)c2ccncc2N)cc1 22073257 CLXJEZQWJKEYNE-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB CCc1nc(/C=C/C(=O)O)c2ccccn12 20267955 NNJYKMFVEKKBTM-VOTSOKGWSA-N 216.240 1.995 0 40 BDAB CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N[C@H]3C2 100002501 DPJYJNYYDJOJNO-WEDXCCLWSA-N 215.318 1.114 0 40 BDAB c1ccc(-n2cnnc2[C@H]2CCCNC2)cc1 54526804 DYTYUZGOIYLDAT-NSHDSACASA-N 228.299 1.734 0 40 BDAB CN(C)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O 23581232 GNMKUYSUHLCQMX-KGLIPLIRSA-N 246.354 1.285 0 40 BDAB CC(=O)OC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1COC(C)=O 104032551 DNBMMUAYISKAFV-ZDEQEGDKSA-N 240.299 1.775 0 40 BDAB CC(C)(C)C(=O)NCCNc1ncccn1 36391165 FKFMHJAUONUZBZ-UHFFFAOYSA-N 222.292 1.051 0 40 BDAB CCc1ccc(C(=O)N2CCN(CC)CC2)o1 46417648 ZWISFGGQKKRTGP-UHFFFAOYSA-N 236.315 1.620 0 40 BDAB O=C(Nc1nc2ccccc2[nH]1)C1CC1 13126274 COCUPSQZVJKBIO-UHFFFAOYSA-N 201.229 1.911 0 40 BDAB C[C@@H](NC(=S)NC1CCN(C)CC1)C1CC1 63145045 AIXQZPNXZZWJFJ-SECBINFHSA-N 241.404 1.343 0 40 BDAB O=C(O)[C@@H]1CCCN(c2ncnc3c2CCC3)C1 61275946 XNICGYGQOCPEPK-SECBINFHSA-N 247.298 1.266 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cccc(O)c1 4110033 LGDPMGQENSRRCF-IUCAKERBSA-N 221.212 1.051 0 40 BDAB COC(=O)c1occc1CN1CCC(O)CC1 49932475 FMFJKXYLGPXKAO-UHFFFAOYSA-N 239.271 1.023 0 40 BDAB O=C(O)CC[C@@H]1Sc2ccccc2NC1=O 6243620 CIIZCVMHELVRTD-VIFPVBQESA-N 237.280 1.964 0 40 BDAB c1ccc2c(c1)CCN2C1CCNCC1 19519148 HTXSCMQHTMIMTD-UHFFFAOYSA-N 202.301 1.801 0 40 BDAB in-vitro O=C(O)c1cc(N2CCCCC2)ncn1 71510256 ZZYAPCVTAISJMX-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB CC(=O)C[C@]1(O)C(=O)Nc2ccc(Cl)cc21 9319513 ZSAGYDHNYJBYTB-LLVKDONJSA-N 239.658 1.459 0 40 BDAB CC(C)N1CCC(CN2CCOCC2)CC1 69322134 UCVZJDPZFYOQOJ-UHFFFAOYSA-N 226.364 1.439 0 40 BDAB Cc1ccccc1C(=O)N[C@@H](C)CCC(=O)O 70310749 PPXUXFJJPNESPY-JTQLQIEISA-N 235.283 1.978 0 40 BDAB O=C1CN(C(=O)c2coc3ccccc23)CCN1 70379736 LIFBZXRRWCTEHC-UHFFFAOYSA-N 244.250 1.005 0 40 BDAB CC(C)N(CC(=O)NC1CCOCC1)C(C)C 97048557 SJNWELNSMXHIMP-UHFFFAOYSA-N 242.363 1.400 0 40 BDAB CC[C@@](C)(NCC(=O)OC)c1nc(C)cs1 72865204 WALFDWQGOARMHN-LLVKDONJSA-N 242.344 1.839 0 40 BDAB O=C(CC1CCCC1)NC1(C(=O)O)CCC1 88048595 IAQKZMFOMGRVND-UHFFFAOYSA-N 225.288 1.690 0 40 BDAB C[C@H](N[C@@H](C(N)=O)c1ccccc1)C1CC1 73501154 VGSOWOQFMHLTSY-JOYOIKCWSA-N 218.300 1.601 0 40 BDAB O=C(NC1CC1)N[C@@H](CCO)C1CCCCC1 75139942 ZYFKNZFSISWYMN-LBPRGKRZSA-N 240.347 1.779 0 40 BDAB Cc1cnc(Nc2ccc(F)cc2)n(N)c1=O 408980006 PIGRBZYWQHTOGE-UHFFFAOYSA-N 234.234 1.148 0 40 BDAB NC(=O)c1ccnc(N2CCCCCCC2)c1 64337497 CECCACUSZWOMDX-UHFFFAOYSA-N 233.315 1.951 0 40 BDAB Cc1cccc(CC(=O)NC[C@](C)(O)C2CC2)c1 62021587 XQLJMOHOSSRFEG-HNNXBMFYSA-N 247.338 1.815 0 40 BDAB CC(C)N(CCCO)C[C@H](O)c1ccccc1 42512401 HGFCFIPZVJWCHK-AWEZNQCLSA-N 237.343 1.813 0 40 BDAB CC(C)C[C@H](C(=O)O)n1cccc1C=O 12404608 IFNRDWSKKNGFGN-SNVBAGLBSA-N 209.245 1.972 0 40 BDAB CCOC(=O)[C@@H]1NCCc2c1ccc(F)c2F 1536221501 LDRUBNQPBSUADU-LLVKDONJSA-N 241.237 1.715 0 40 BDAB COCCn1cc(CNc2ccccn2)cn1 72226476 BOFLPATWXOSXIJ-UHFFFAOYSA-N 232.287 1.537 0 40 BDAB O=C(NCCCn1ncc2ccccc21)C1CC1 72239458 AMYVIVUMOQRVOL-UHFFFAOYSA-N 243.310 1.953 0 40 BDAB CN(C)CCCNC(=O)OC(C)(C)C 39953856 GWQBFGSYKVYBTO-UHFFFAOYSA-N 202.298 1.463 0 40 BDAB in-vitro Nc1ccc(-c2noc(C(F)(F)F)n2)cn1 1161695760 ZDECTUWRALMXCB-UHFFFAOYSA-N 230.149 1.733 0 40 BDAB COc1cc(CN)ccc1OC1CCOCC1 70079407 WGQQPXHAMWLVAG-UHFFFAOYSA-N 237.299 1.712 0 40 BDAB OCc1cc(COCc2ccccc2)[nH]n1 72226154 JSAJUPUQJBVAQT-UHFFFAOYSA-N 218.256 1.619 0 40 BDAB Cc1ccsc1C(=O)N1CCN[C@H](C)C1 72203692 NUXQGRHLFBZLGD-SECBINFHSA-N 224.329 1.490 0 40 BDAB Cn1nnc2c(N)ccc(Br)c21 218257092 LNJWFQKYATUCMD-UHFFFAOYSA-N 227.065 1.313 0 40 BDAB Clc1cccc(C[C@H]2CNCCO2)c1 71518404 FJHLPCIWNNMKKX-NSHDSACASA-N 211.692 1.871 0 40 BDAB Cc1ccc(S(=O)(=O)c2cn[nH]c2N)cc1 40175429 BNORKAMOYBNKFB-UHFFFAOYSA-N 237.284 1.133 0 40 BDAB COC(=O)C1=C(NCc2ccccc2)CN(C)C1 228980704 CSYZONSVAYZQHB-UHFFFAOYSA-N 246.310 1.149 0 40 BDAB NCc1ccc(NC(=O)C(F)(F)F)cc1 47843693 ZLOPBOURHOXQDE-UHFFFAOYSA-N 218.178 1.646 0 40 BDAB CCCn1nc(CNc2ccccc2)[nH]c1=O 40287346 VNNVAUZNQQGEOM-UHFFFAOYSA-N 232.287 1.594 0 40 BDAB C[C@H](N)COc1nn(C)c2ccccc12 225774523 CSIDZTFIVQEZOW-QMMMGPOBSA-N 205.261 1.299 0 40 BDAB COc1nn(C)c2cc(C(C)=O)ccc12 225773201 NTVGGXMLSOPCGI-UHFFFAOYSA-N 204.229 1.785 0 40 BDAB CNC(=O)c1cc(N)ccc1NC(C)C 225452422 FUKRYQCFHTXBAW-UHFFFAOYSA-N 207.277 1.449 0 40 BDAB C[C@H](Cc1ccccc1)C(=O)NCCCC(=O)O 195541377 KLWZPATUINPFOU-LLVKDONJSA-N 249.310 1.846 0 40 BDAB Fc1cccc(OCCC2OCCO2)c1 41226171 SZVLXFHEAGTCRN-UHFFFAOYSA-N 212.220 1.968 0 40 BDAB FC(F)(F)c1cc(NC2CCNCC2)ncn1 98214202 GRSDOXXGQOHABE-UHFFFAOYSA-N 246.236 1.659 0 40 BDAB COCCc1nc(Cl)cc(C(=O)OC)n1 96524162 YQTDYPKLHJEBAI-UHFFFAOYSA-N 230.651 1.106 0 40 BDAB CN1CCc2c(Br)ccnc21 238312278 XYDKXTQJLXXNEK-UHFFFAOYSA-N 213.078 1.836 0 40 BDAB NC(=O)C1(NCc2ccncc2)CCCCC1 96102456 VWDGAJBVXITZRX-UHFFFAOYSA-N 233.315 1.359 0 40 BDAB C[C@H]1CN(c2ccc(Cl)nc2)C[C@H](C)N1 95836917 HMGIKTJUTOBGAG-IUCAKERBSA-N 225.723 1.922 0 40 BDAB CC[C@@H]1CN([C@H]2C[C@@H](C)OC2=O)CCS1 247831614 LRAMHLWRVWAHMF-BBBLOLIVSA-N 229.345 1.518 0 40 BDAB COCCCNCc1cnn(C(C)C)c1C 256049870 BUTIGMFPKYKKEC-UHFFFAOYSA-N 225.336 1.899 0 40 BDAB CC(C)Cc1noc([C@H]2C[C@H]3CC[C@H]2N3)n1 250496138 JCPHEABBGRDREL-KXUCPTDWSA-N 221.304 1.876 0 40 BDAB NCC1(O)CCN(CCc2ccccc2)CC1 6096172 OZWUDZJANOCZLG-UHFFFAOYSA-N 234.343 1.015 0 40 BDAB in-vitro C[C@@H]1NCCC[C@@H]1N(C(=O)O)C(C)(C)C 675082751 FEICUEXUBYVVQK-IUCAKERBSA-N 214.309 1.905 0 40 BDAB N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2c2ccccc2)C1 44659945 IHBAOXCCDNCTLW-IJLUTSLNSA-N 216.284 1.102 0 40 BDAB in-vitro CCNC(=O)Nc1ccc(C(=O)NC)cc1C 48182286 UNAZIKZVDGXWLR-UHFFFAOYSA-N 235.287 1.496 0 40 BDAB COC(=O)c1ccc(C(=O)Nc2cc[nH]n2)cc1 49449947 XHCGPZHZLYKBRH-UHFFFAOYSA-N 245.238 1.449 0 40 BDAB COc1ncccc1-c1cc(C(=O)O)no1 1535866363 OCCNFVYYLNINMS-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB O[C@@H]1CCCC[C@H]1N1CCSCC1 37693672 RFNFOMXRJQQRMJ-NXEZZACHSA-N 201.335 1.339 0 40 BDAB COCc1nc(C)cc(Nc2c[nH]nc2C)n1 75047795 NNPPKNOFUKRJOE-UHFFFAOYSA-N 233.275 1.707 0 40 BDAB O=C1NCCc2c(Br)cc(F)cc21 96321430 QKKMEDAVTVBEJM-UHFFFAOYSA-N 244.063 1.874 0 40 BDAB Cc1cncc(NCc2cccnc2)n1 302177744 RDQPKHCGTVYNMM-UHFFFAOYSA-N 200.245 1.792 0 40 BDAB C[C@@H]1CN(C(=O)C(C)(C)C)C[C@@H]1N(C)C 76051031 TUFQDSFFIVZTOA-ZJUUUORDSA-N 212.337 1.441 0 40 BDAB CCC1(C(=O)N2CCC(N)CC2)CCC1 97019369 NAYVLANIOGJFJS-UHFFFAOYSA-N 210.321 1.516 0 40 BDAB Cc1cc(C)c2[nH]c(=O)c(CO)cc2c1 421646 NZTJAZLIWRACAH-UHFFFAOYSA-N 203.241 1.637 0 40 BDAB CC(C)(C)OC(=O)n1cc(NC(N)=S)cn1 1776011166 YWSDTIRIXUIUNP-UHFFFAOYSA-N 242.304 1.322 0 40 BDAB Cc1oc(-c2cccc(F)c2)nc1C(N)=O 5573156 WOSHMVUHTCRJIF-UHFFFAOYSA-N 220.203 1.888 0 40 BDAB CC(=O)N1C(=O)NC(=O)[C@]1(C)c1cccs1 5602096 VPHKWGXQYUXANR-JTQLQIEISA-N 238.268 1.062 0 40 BDAB CCCC(=O)NCCc1ccc(O)cc1 11638320 UCELBUIXQQYTKJ-UHFFFAOYSA-N 207.273 1.851 0 40 BDAB O=C(O)c1n[nH]c2[nH]c3ccccc3c12 12360270 FVHORVDHGWRHIC-UHFFFAOYSA-N 201.185 1.742 0 40 BDAB CCCc1nn(C)c(C(=O)O)c1Cl 14985167 QCASQFHYPGEADG-UHFFFAOYSA-N 202.641 1.724 0 40 BDAB C[C@H]1CN1C(=O)c1ccc(C(=O)N2C[C@H]2C)cc1 17301591 LFAQUYVFRILQRF-JSFIFOFKSA-N 244.294 1.375 0 40 BDAB c1ccc([C@@H]2CN(c3ncccn3)CCO2)nc1 205699591 SMVLNVZCKPCHQO-LBPRGKRZSA-N 242.282 1.450 0 40 BDAB CCOC(=O)[C@H]1CNCc2ccccc21 20285827 QLBZGDODJLORLZ-NSHDSACASA-N 205.257 1.437 0 40 BDAB O=C(NCCCn1cccn1)c1ccsc1 30169783 NPZVGYPSQCZUGM-UHFFFAOYSA-N 235.312 1.765 0 40 BDAB CCN(C[C@H]1CCNC1)CC(F)(F)F 51889862 YXBLQSNCJULLNT-QMMMGPOBSA-N 210.243 1.480 0 40 BDAB in-vitro CCOC(=O)Nc1cccc(CC(=O)O)c1 52508195 OCSQVCLXVJHQIS-UHFFFAOYSA-N 223.228 1.882 0 40 BDAB CC(C)N1CC[C@H](O)[C@@H]1Cc1ccncc1 2055718106 OAAXITBJDGJNMM-STQMWFEESA-N 220.316 1.468 0 40 BDAB N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(=O)O 13386789 NRTHKYABOMUPSC-QMMMGPOBSA-N 238.674 1.776 0 40 BDAB endogenous,in-man Clc1cncc([C@H]2CN3CCC2CC3)n1 5030 SVYQJDWKZFJOEJ-VIFPVBQESA-N 223.707 1.939 0 40 BDAB CNCC(=O)N[C@H](C)c1ccccc1C 40419268 JIXAYYACWQFWIJ-SNVBAGLBSA-N 206.289 1.392 0 40 BDAB CCc1ccc(C(=O)N(C)Cc2cnn(C)c2)o1 40511122 BUJSRFIQONUNNI-UHFFFAOYSA-N 247.298 1.848 0 40 BDAB NC(=O)CN(Cc1ccc(F)cc1F)C1CC1 52076355 CGQVGCPMXSMRPY-UHFFFAOYSA-N 240.253 1.415 0 40 BDAB O=C(NCc1cccnc1)[C@H]1C[C@H]2C=C[C@H]1C2 102260345 ZGRYOBRRIVIKDX-DRZSPHRISA-N 228.295 1.910 0 40 BDAB CON(C)C(=O)/C=C/c1c(C)nn(C)c1Cl 32879737 UOOHCAXMXRRXCD-AATRIKPKSA-N 243.694 1.415 0 40 BDAB COC(=O)c1cc(O)c2c(C)nc(C)nc2n1 141068 CVCTZFRFXMJTNC-UHFFFAOYSA-N 233.227 1.134 0 40 BDAB CC(C)(C)C(=O)NCCCN1CCCC1 41980888 UEVPEYUXONIXSV-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB O=C(O)[C@H]1COCO[C@@H]1c1ccccc1 1563582 QGAFNKUBBZILNP-VHSXEESVSA-N 208.213 1.433 0 40 BDAB Nc1nc(N)c(-c2ccc(Cl)cc2)c(C=O)n1 1698177 GISMZVDPMITXFT-UHFFFAOYSA-N 248.673 1.774 0 40 BDAB Cc1ccc(F)c(NC(=O)c2n[nH]c(O)n2)c1 79066255 ZRLVPGJUDXGEAB-UHFFFAOYSA-N 236.206 1.210 0 40 BDAB CCn1cc([C@@H](O)CNC)c2ccccc21 1843282 VVSPHTVFNGUXSK-ZDUSSCGKSA-N 218.300 1.914 0 40 BDAB C[C@@H](NC(=O)OCCO)c1ccccc1 1871200 MONBXWVIKHNBPG-SECBINFHSA-N 209.245 1.466 0 40 BDAB C[C@H]1O[C@@]1(C)C(=O)C1=NNC[C@@H]1c1ccccc1 4862877 QZEOHVOTGGMHDI-GLXFQSAKSA-N 244.294 1.476 0 40 BDAB Cc1ccccc1N1CCC(=O)NC1=O 37475217 SVNZIAGWQZKSII-UHFFFAOYSA-N 204.229 1.441 0 40 BDAB COC(=O)CN(C)C(=O)/C=C/c1ccsc1 61531989 XQYMSCAMMFMULA-ONEGZZNKSA-N 239.296 1.393 0 40 BDAB CN(C)C(=O)COC(=O)c1c[nH]c2ccccc12 8429520 XEFPDBHOSVWPGP-UHFFFAOYSA-N 246.266 1.413 0 40 BDAB COc1ccc([C@H](O)[C@H](C)O)cc1OC 34173920 HGABKKBQQGFTLR-WRWORJQWSA-N 212.245 1.118 0 40 BDAB biogenic Cc1cc(C)cc(Nc2nncc(O)n2)c1 8997617 CRWMCIMEOJVUTJ-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB Cc1noc(C)c1C(=O)N1C[C@H](C)O[C@@H](C)C1 3105253 NLLSVKJCTSHIHX-YUMQZZPRSA-N 238.287 1.541 0 40 BDAB CC[C@H](C)NC(=O)C(=O)Nc1cccc(F)c1 9980137 OXEJWWRIWBUZFZ-QMMMGPOBSA-N 238.262 1.679 0 40 BDAB c1ccc(-c2nccc(N3CCNCC3)n2)cc1 57218702 PWGLOYAJWJRYSP-UHFFFAOYSA-N 240.310 1.553 0 40 BDAB CC/C=C(\C)C(=O)N[C@H](C(=O)O)C(C)(C)C 35390209 DLVVKCSVAKCGDH-FCZSHJHJSA-N 227.304 1.958 0 40 BDAB CCN(C[C@@H](C)O)C(=O)Nc1cnn(CC)c1 58063014 MRQABADCJZPTEK-SECBINFHSA-N 240.307 1.138 0 40 BDAB CN1[C@H]2CC[C@H]1CC(NCc1ccncc1)C2 102465496 MHLIXRSHBGDEJK-KBPBESRZSA-N 231.343 1.796 0 40 BDAB CSc1nc2ccccc2n1S(C)(=O)=O 20031526 OEVWMZPVLVJGGG-UHFFFAOYSA-N 242.325 1.566 0 40 BDAB Cc1cc(CN(C)C(=O)[C@@H]2CCCO2)no1 44916743 CBLFDSDUETZXAX-JTQLQIEISA-N 224.260 1.120 0 40 BDAB Cc1ccccc1NC(=O)[C@H](C)S(C)(=O)=O 36392225 FIHMGJRZQXGLCN-VIFPVBQESA-N 241.312 1.367 0 40 BDAB Cc1cc(C)cc(N2C(=O)CNC2=S)c1 3399159 YEQMNNDNDJPUPO-UHFFFAOYSA-N 220.297 1.525 0 40 BDAB COCCNC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 48332845 MCFAAWNMLVCPCC-WDEREUQCSA-N 225.332 1.987 0 40 BDAB Cc1cc(CNC(=O)N2CCC(C)CC2)no1 60058934 VAZIBNLEGSSJGN-UHFFFAOYSA-N 237.303 1.925 0 40 BDAB CC(=O)NCc1cccc(CN(C)C)c1 46379164 BOQJWEVWTWMIJM-UHFFFAOYSA-N 206.289 1.384 0 40 BDAB Cc1ccoc1C(=O)N1CC[C@@](C)(C(=O)O)C1 62912723 BCDAMOJLKHAXCR-GFCCVEGCSA-N 237.255 1.525 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC=C(C(=O)O)C1 38528638 RZUNIWMPWYOJSR-SECBINFHSA-N 239.271 1.851 0 40 BDAB Cc1cc(O)c2c(=O)c(O)c(C)oc2c1 13484877 BUDFSMORTDVVOU-UHFFFAOYSA-N 206.197 1.821 0 40 BDAB biogenic O=C(O)c1cc(Cc2ccccc2)n[nH]1 13526594 YYEOXPLPYNYVRY-UHFFFAOYSA-N 202.213 1.699 0 40 BDAB in-vivo O=C(O)[C@@H]1c2ccccc2C[C@@H]1[P@@H](=O)O 13805815 IJSGOUUQGIZPKE-DTWKUNHWSA-N 226.168 1.247 0 40 BDAB CCn1ccc(CNCc2ccn(CC)n2)n1 20349815 FPJDQSIGLYFERB-UHFFFAOYSA-N 233.319 1.409 0 40 BDAB C[C@H](c1cccs1)N(C)S(=O)(=O)N(C)C 65521363 BFKWSAMLCVGMHM-MRVPVSSYSA-N 248.373 1.547 0 40 BDAB CC(C)C[C@@H]1NC(=O)N(C[C@@H]2CCCO2)C1=O 5324588 AJFRWQAXIDHJNW-UWVGGRQHSA-N 240.303 1.132 0 40 BDAB Cc1ccc(NC(=O)C2=COCCO2)cc1 5559841 QKOOUUFSBLFACU-UHFFFAOYSA-N 219.240 1.822 0 40 BDAB CC(C)[C@@H]1Nc2ccc(C(=O)O)cc2NC1=O 6707788 CNVVKYUSJLGLKB-JTQLQIEISA-N 234.255 1.773 0 40 BDAB CCO[C@@H](C)c1nc(C(=O)O)cs1 68577086 NBBIVCFGEMSRSY-YFKPBYRVSA-N 201.247 1.939 0 40 BDAB in-vitro CCN(CC)CCN[C@H](C)c1nccn1C 70007287 RRBATYMWHDVFTG-LLVKDONJSA-N 224.352 1.413 0 40 BDAB CC(C)CC[C@H]1C[C@@H](CSC(=N)N)OC1=O 8556675 LJKDBAOIOYJBPR-IUCAKERBSA-N 244.360 1.981 0 40 BDAB c1ccc(-n2nnnc2NCc2ccco2)cc1 8775699 HGYGLAFSGARNRV-UHFFFAOYSA-N 241.254 1.867 0 40 BDAB O=C(O)CCC(=O)NCc1cc(F)ccc1F 82608672 AXMPDGUCZYAYNW-UHFFFAOYSA-N 243.209 1.446 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNCC12CCC2 39186911 HKOSEKNVWYWWGV-SECBINFHSA-N 226.320 1.653 0 40 BDAB Cc1cc(O)nc(CNc2ncnc(C)c2F)n1 1548453727 ZADRHXLDDGQSDJ-UHFFFAOYSA-N 249.249 1.340 0 40 BDAB N[C@@]1(C(=O)O)CCOc2ccc(Cl)cc21 36142167 MVQWVYBYSXQHIB-JTQLQIEISA-N 227.647 1.361 0 40 BDAB CCOCCOC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 38339281 NNCLXDFOVCATLM-OUAUKWLOSA-N 210.273 1.778 0 40 BDAB OCCNCc1ccc(F)c(Br)c1 34937277 IWSXZVRYCZKBEM-UHFFFAOYSA-N 248.095 1.670 0 40 BDAB CN[C@@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C 72207642 CWISESPKYLRZOQ-VHSXEESVSA-N 228.336 1.994 0 40 BDAB CN(C)C(=O)[C@H]1CCCN1C(=O)CC(C)(C)C 32853872 WDLJVRFCLMKOTI-SNVBAGLBSA-N 240.347 1.502 0 40 BDAB c1ccc(CN2CCO[C@@H]3COC[C@@H]32)cc1 219476572 TWKCBRNWMOQQNX-QWHCGFSZSA-N 219.284 1.286 0 40 BDAB CCSc1nnc(NC(=O)COC)s1 41011589 UYEFEZQRKURCFY-UHFFFAOYSA-N 233.318 1.235 0 40 BDAB C[C@H]1CO[C@H]2C[C@@H](C(F)(F)F)C[C@@H](N)[C@H]21 225763423 UFRGULWDRREEHF-VRGHQRLXSA-N 223.238 1.937 0 40 BDAB CS(=O)(=O)CCC(=O)Nc1ccccc1 45954259 YZODWVUIFULXLA-UHFFFAOYSA-N 227.285 1.060 0 40 BDAB CCOc1cc(-c2nc(C)n[nH]2)ccc1O 85384555 WDPMGFBEAFSQSY-UHFFFAOYSA-N 219.244 1.884 0 40 BDAB NCc1ccc([C@@H]2CCNC(=O)C2)c(Cl)c1 199775344 UUQJUMLMKJUEGD-SECBINFHSA-N 238.718 1.792 0 40 BDAB Cc1nc([C@H](N)c2ccccc2)nn1C 82531774 PWDJVMJLOILFSA-SNVBAGLBSA-N 202.261 1.172 0 40 BDAB Cc1ccccc1N(C)C(=O)[C@@H]1CCCN1 49989064 YIWMAAGHDAJZMO-NSHDSACASA-N 218.300 1.710 0 40 BDAB COC(=O)c1ccc(N2CCCC2=O)c(F)c1 199821938 KDSLHBAUBPYKSE-UHFFFAOYSA-N 237.230 1.739 0 40 BDAB CCOC(=O)c1n[nH]cc1-c1cccnc1 82046782 XQOOAUMLPNGXLT-UHFFFAOYSA-N 217.228 1.648 0 40 BDAB CCCNC[C@@H](O)/C=C/[Si](C)(C)C 195760006 OOFVAPIFPJBOPU-PCGIRMHASA-N 201.386 1.781 0 40 BDAB C[C@H]1CN(C(=O)c2cc(N)cc(N)c2)C[C@@H](C)O1 40292415 UECVZRYWRJHISU-DTORHVGOSA-N 249.314 1.100 0 40 BDAB C[C@@H]1CN([C@@]23CNC[C@@]24CCC[C@@H]43)C[C@@H](C)O1 225517965 UERGXCPSVLJPPD-RKQHYHRCSA-N 236.359 1.238 0 40 BDAB O=C(CCc1ccsc1)N[C@H]1CCCNC1 195542721 DATAXEKJGPBYJM-NSHDSACASA-N 238.356 1.549 0 40 BDAB CSc1nc(C)cc(SCC(=O)O)n1 49468914 KBOHOIKDLFPTMR-UHFFFAOYSA-N 230.314 1.684 0 40 BDAB C1CCC([C@H]2C[C@@H]2NC2=NCCCN2)CC1 195530947 XVIACNPTRXUMFI-NEPJUHHUSA-N 221.348 1.894 0 40 BDAB CC(C)(C)c1ccc(OC[C@@H](O)CO)cc1 149276981 RQALAXUIVBCOQY-NSHDSACASA-N 224.300 1.716 0 40 BDAB C[C@@H]([C@H](N)c1ccccc1F)S(C)(=O)=O 96524783 QXIPBQJHLJBOJM-XVKPBYJWSA-N 231.292 1.259 0 40 BDAB N[C@H]1COc2ccc(Br)cc2C1=O 96987749 QASJDHIXOGFJAM-ZETCQYMHSA-N 242.072 1.352 0 40 BDAB c1ccc(-n2ncnc2[C@H]2CCCCN2)nc1 96524339 MBMWMYWCGGRTSI-SNVBAGLBSA-N 229.287 1.477 0 40 BDAB O=C(O)[C@H]1CCCN(c2cc(C3CC3)n[nH]2)C1 96517177 BMRLHPZFHRBRCM-VIFPVBQESA-N 235.287 1.588 0 40 BDAB CC[C@H](CO)N1CCN(c2cccc(C)n2)CC1 97096512 XWTNTHCFTSJZBF-CYBMUJFWSA-N 249.358 1.283 0 40 BDAB COC[C@H](O)CN(C)C[C@H]1C(C)=CCC[C@@H]1C 249083052 LXIXPPOSKIWXKE-MJBXVCDLSA-N 241.375 1.918 0 40 BDAB CC[C@@H](C)NC(=O)Cn1nc(C)cc1C 41367357 WTZVNZGAIUDFPW-MRVPVSSYSA-N 209.293 1.415 0 40 BDAB CC(C)[C@@H](O)c1c(Cl)nc(N)nc1Cl 575444827 VOVINIDIEWYSDA-RXMQYKEDSA-N 236.102 2.055 0 40 BDAB CCC(CC)[C@H](CNC(=N)N)N1CCCC1 69848670 RDHUQDNTCQCVKP-NSHDSACASA-N 226.368 1.370 0 40 BDAB CCC[C@@H](CN)NC(=O)OC(C)(C)C 70626873 LKZBYZJNGSHFDB-QMMMGPOBSA-N 202.298 1.639 0 40 BDAB in-vitro CCCNC(=O)COc1ccccc1C 49535350 ZUPROGIHEBYQJB-UHFFFAOYSA-N 207.273 1.900 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CN)C1CCOCC1 52175643 OQQBZMHGJSNSPV-SNVBAGLBSA-N 244.335 1.265 0 40 BDAB CN(C)c1nccc(CNc2ccccn2)n1 97230966 SFRPZGGHNYEHGZ-UHFFFAOYSA-N 229.287 1.550 0 40 BDAB CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CO 169048343 QPKDVXVYTMLWCA-UWVGGRQHSA-N 245.319 1.251 0 40 BDAB COC(=O)N1CCCN([C@@H]2CCSC2)CC1 1255282367 OSWDYHNBAWNYAG-SNVBAGLBSA-N 244.360 1.266 0 40 BDAB NC(=S)Nc1cc(C(F)(F)F)ccn1 1776011109 JKHQRQIXDVEQDQ-UHFFFAOYSA-N 221.207 1.756 0 40 BDAB C[C@H](C(=O)O)n1nnc(-c2ccc(F)cc2)n1 5198892 BPFUAEYFJWCIQH-ZCFIWIBFSA-N 236.206 1.125 0 40 BDAB CCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 5916392 VMPUTPKTXJYFDA-UHFFFAOYSA-N 241.316 1.502 0 40 BDAB COc1ccc(C(=O)Nc2ccn(C)n2)cc1 12976877 IQONMPRGGNCRKS-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB O=Cc1c(NCCCO)c2ccccc2[nH]c1=O 13997007 VOPKMUSSHXFJCW-UHFFFAOYSA-N 246.266 1.135 0 40 BDAB CC/C(=C1\NC(=O)C(=O)O1)c1ccccc1 1751871 ICHQVVFMSAHHLR-LUAWRHEFSA-N 217.224 1.438 0 40 BDAB CC(C)NC[C@H](O)COc1cccc2c1C=CC2 1842844 MPGBPFMOOXKQRX-ZDUSSCGKSA-N 247.338 1.994 0 40 BDAB in-man O=C(Cc1ccccc1Cl)N1CCNCC1 21951778 YUVORACMRKRFNM-UHFFFAOYSA-N 238.718 1.314 0 40 BDAB in-vitro O=C(N[C@@H]1CCn2nccc2C1)c1cccnc1 575604684 CUFIUEFUDMCXGS-LLVKDONJSA-N 242.282 1.023 0 40 BDAB C[C@H]1CCCN([C@@H]2CCCCNC2=O)C1 10035509 JCIIYWICAJAKSH-WDEREUQCSA-N 210.321 1.387 0 40 BDAB Cc1nc(C)c(C(=O)N[C@@H]2CC[C@H]2O)s1 335516928 HRGIGVIPTBQQGE-HTQZYQBOSA-N 226.301 1.013 0 40 BDAB O=C(O)CCCc1nc(-c2ccncc2)no1 8729344 HCXVPHGFBMYWON-UHFFFAOYSA-N 233.227 1.539 0 40 BDAB CC(C)=CC(=O)NCc1ccc(C(N)=O)cc1 40161011 FJIDKJLUNWJHOP-UHFFFAOYSA-N 232.283 1.368 0 40 BDAB Cc1ccc(CC(=O)N[C@@H](C)C(=O)O)cc1 20285053 UQEVEUMFUJMAOJ-VIFPVBQESA-N 221.256 1.127 0 40 BDAB CNCC(=O)N[C@@H](C)c1ccccc1C 40419269 JIXAYYACWQFWIJ-JTQLQIEISA-N 206.289 1.392 0 40 BDAB CCc1ccc(C(=O)NC[C@@H]2CCCO2)o1 32824494 JTUPZYNWERADEF-JTQLQIEISA-N 223.272 1.751 0 40 BDAB Cn1ccnc1-c1[nH]nc2c1CC[C@H]1CNC[C@@H]21 77010675 BCZLLHJOYYXXRG-WCBMZHEXSA-N 243.314 1.059 0 40 BDAB CCONC(=O)c1ccc2c(c1)nnn2CC 41845890 MMKUOTQGIZGSBP-UHFFFAOYSA-N 234.259 1.133 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1cccnc1 37435313 DCLYOJVQMUITKT-QRGHLMKCSA-N 246.266 1.170 0 40 BDAB Cc1cc(S(=O)(=O)O)ccc1Cl 1680427 HKCFHDMLRDLQSN-UHFFFAOYSA-N 206.650 1.895 0 40 BDAB CO[n+]1ccccc1Cc1ccccc1 1763700 LGTJCWMQVNVRKA-UHFFFAOYSA-N 200.261 1.623 0 40 BDAB CC(=O)Nc1cccc(Cn2cccnc2=O)c1 79587184 NWEHPURCMCRCOU-UHFFFAOYSA-N 243.266 1.250 0 40 BDAB c1ccc2c(c1)NC[C@H]2CN1CCOCC1 22688070 RGEGQAFOGMYROT-NSHDSACASA-N 218.300 1.528 0 40 BDAB CN(Cc1ccccc1)C(=O)C[C@@H]1CCCN1 42165574 WLVNLEPGEAWKLI-ZDUSSCGKSA-N 232.327 1.787 0 40 BDAB C[C@@H]1Oc2cc(C(=O)O)ccc2NC1=O 22995878 RPOUWCXCBDMKRO-YFKPBYRVSA-N 207.185 1.104 0 40 BDAB CCCOc1ccc([C@H]2CC(=O)N(C)C2=O)cc1 3141319 HDSWIIUZRKHMGC-GFCCVEGCSA-N 247.294 1.948 0 40 BDAB COC(=O)c1cnc2c(c1)c(C)nn2C 12505743 UIVAKKXCRATXAV-UHFFFAOYSA-N 205.217 1.063 0 40 BDAB in-vitro CN[C@H]1CC[C@H](N(C(C)=O)C(C)C)CC1 100178730 QEJLWFXNQCTMFB-TXEJJXNPSA-N 212.337 1.774 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1ccc(C)cc1 12504819 CZHBKBNENRJYDU-LLVKDONJSA-N 221.256 1.647 0 40 BDAB in-vitro Cn1cc(C(=O)O)c(=O)c2cccc(F)c21 26507967 QEMQKQOTFGVUFG-UHFFFAOYSA-N 221.187 1.376 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccc(Cl)c(F)c1 57776676 SZOYYHMPLYZYPS-LURJTMIESA-N 246.669 1.981 0 40 BDAB CCOC(=O)N(C)CC(=O)Nc1cc(C)on1 57925111 CDEWZLQVAUYKER-UHFFFAOYSA-N 241.247 1.010 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1cccc(Cl)c1 12647889 JBAVOCOOEULXTJ-SNVBAGLBSA-N 241.674 1.992 0 40 BDAB Cc1nc2ccccc2c(=O)n1[C@H](C)C(=O)O 10151859 VLQZTHQZSBGXIJ-SSDOTTSWSA-N 232.239 1.351 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)NCc1ccco1 44889879 JDIFBSFWDFSEDJ-UHFFFAOYSA-N 248.286 1.355 0 40 BDAB CCC[C@](C)(N)c1nc(C[C@@H]2CCCO2)no1 36865022 FGBMNGOWFVLSLK-CABZTGNLSA-N 239.319 1.765 0 40 BDAB CC(C)[C@@H](NC(=O)C(C)(C)C)C(=O)O 11889810 OXLOTCJAYCHDBD-SSDOTTSWSA-N 201.266 1.258 0 40 BDAB in-vitro N[C@@H](CO)c1ccccc1C(F)(F)F 37987664 OIRSHTSIVLNGMS-QMMMGPOBSA-N 205.179 1.698 0 40 BDAB Cc1n[nH]c(=O)nc1N[C@@H]1CCCC[C@H]1C 11990993 RLLGMGSYYCSQDW-VXNVDRBHSA-N 222.292 1.464 0 40 BDAB O=C(O[C@@H]1CCCS(=O)(=O)C1)C1=CCCC1 95415988 OWYJVKNNVFBIJA-SNVBAGLBSA-N 244.312 1.217 0 40 BDAB Cc1ccccc1NC(=O)Cn1ccccc1=O 13022326 LZNFTBOQEPPVSW-UHFFFAOYSA-N 242.278 1.795 0 40 BDAB CC(C)n1ncc2cc(/C=C/C(=O)O)c(=O)[nH]c21 3888355 GARHFICJXPAVMG-ONEGZZNKSA-N 247.254 1.403 0 40 BDAB CC(=O)Nc1cccc(/C=C/C(=O)O)c1 26544705 KTAKAZFXCAYSDS-AATRIKPKSA-N 205.213 1.743 0 40 BDAB Cc1ccsc1[C@@H]1CNC[C@@H]1C(=O)O 409422293 DVMCGRITXFJBPO-SFYZADRCSA-N 211.286 1.444 0 40 BDAB Cc1cccc(NCCOC[C@H]2CCCO2)n1 97163310 QAPTZNQLNUOQTE-GFCCVEGCSA-N 236.315 1.998 0 40 BDAB O=C(O)CCCC(=O)Nc1ccncc1 5395340 DFGOVLBJFZGZLM-UHFFFAOYSA-N 208.217 1.275 0 40 BDAB O[C@H]1CCN(c2cccc(C(F)(F)F)n2)C1 61707414 YAKFZEMBYWPLON-ZETCQYMHSA-N 232.205 1.671 0 40 BDAB Cc1cccc(NC(=O)NCCCO)c1 9452008 UIIIEFLCRARRSA-UHFFFAOYSA-N 208.261 1.499 0 40 BDAB CN(C)C(=O)CN(C)c1ncc(Cl)cc1F 94052915 VUYRNKSHEDIMMI-UHFFFAOYSA-N 245.685 1.399 0 40 BDAB CCC(CC)C(=O)N1CCO[C@@H](CC(=O)O)C1 91292835 QFHZRJDQFWNSCZ-JTQLQIEISA-N 243.303 1.125 0 40 BDAB Cc1occc1C(=O)N(C)C1CCC(N)CC1 91845308 JFERZMFGIOJGMZ-UHFFFAOYSA-N 236.315 1.930 0 40 BDAB Cc1nnc2n1CCN(CCc1cccs1)C2 69843062 FLSNOEPPRGGLBH-UHFFFAOYSA-N 248.355 1.706 0 40 BDAB Cc1ccc2c(c1)OCCN2S(C)(=O)=O 64554725 HQVCVYVBVVCAJF-UHFFFAOYSA-N 227.285 1.153 0 40 BDAB O=c1[nH]ccc2c(Br)cncc12 95642694 NABGQOLVZFQDJS-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB Cc1nc(COC(=O)c2cccnc2C)no1 95960432 OKONLDOXUGQNLO-UHFFFAOYSA-N 233.227 1.438 0 40 BDAB COc1ccnc(NC(=O)c2cscn2)c1 89983393 HCLWSAYKJIXOKK-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB COC(=O)c1sccc1NC(=S)N(C)C 72226795 AZHVKRLCXAMMKI-UHFFFAOYSA-N 244.341 1.793 0 40 BDAB CNS(=O)(=O)c1cc(C)ccc1F 32401680 CYOKWAPLPKRTLR-UHFFFAOYSA-N 203.238 1.042 0 40 BDAB N[C@@H](CSCCOc1ccccc1)C(=O)O 35083214 YCWLQJNSGCTPSX-JTQLQIEISA-N 241.312 1.211 0 40 BDAB Clc1ccc(OC[C@@H]2CCCN2)nc1 51866232 WQFSMSUEFYRSCL-VIFPVBQESA-N 212.680 1.866 0 40 BDAB O=C(NC1CC1)c1cc(Cc2ccccc2)[nH]n1 555845113 RKYXDNJRXRNUEI-UHFFFAOYSA-N 241.294 1.893 0 40 BDAB C[C@H]1CCCN(C(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1 34926430 SOMJPPGYJWKMIA-LPEHRKFASA-N 239.315 1.602 0 40 BDAB CCn1cc(CNC(=O)C2CCCC2)cn1 32611260 IMGPUBPOUHSTII-UHFFFAOYSA-N 221.304 1.709 0 40 BDAB CCOCCCN1CCN[C@H]2CCC[C@H]21 218841977 XMJKNXPALFVAJK-NWDGAFQWSA-N 212.337 1.239 0 40 BDAB O=C1NC(=O)[C@]2(C[C@@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)N1 216233171 RUZCPSMFTJYSPC-PSOCLEGRSA-N 220.272 1.021 0 40 BDAB O=C([C@@H]1C[C@H]1c1ccccc1F)N1CCNCC1 38478379 CQIWZIIWZMWNKV-NWDGAFQWSA-N 248.301 1.361 0 40 BDAB CNC(=O)Cc1ccc(C(F)(F)F)cc1 53565479 XDCAFKDTBXYAJK-UHFFFAOYSA-N 217.190 1.994 0 40 BDAB CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccnc1 70272161 DZKXRNBWFJVITH-MWLCHTKSSA-N 234.255 1.076 0 40 BDAB O[C@@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439112 OWSZZEGXCVQSJM-SNVBAGLBSA-N 234.303 1.012 0 40 BDAB Cn1nc(-c2ccccc2F)c(C(=O)O)c1N 211401273 IIQIBTWLUGCUSY-UHFFFAOYSA-N 235.218 1.507 0 40 BDAB Cc1ccccc1CC(=O)N1CCC[C@H](CO)C1 32731703 LCLFJHSJCDEXDL-ZDUSSCGKSA-N 247.338 1.768 0 40 BDAB NC(=O)[C@@]1(c2cccnc2)CCCCS1 72220167 FXTFVMOLXIDWCG-NSHDSACASA-N 222.313 1.679 0 40 BDAB Cc1noc([C@H]2CCCN(c3cncnc3)C2)n1 72381956 MPKFCYAUKMAVEV-JTQLQIEISA-N 245.286 1.552 0 40 BDAB CCCN(CC(=O)O)c1cccc(OC)c1 76611439 DRXCXYPVMQTMKG-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB Cc1cscc1C(=O)OCCCC(N)=O 83772009 SLNSBSHCMHQKSU-UHFFFAOYSA-N 227.285 1.479 0 40 BDAB O=C(O)[C@H]1C(=O)NC[C@H]1c1ccccc1Cl 40449442 MLVZUUPFXGUZTA-IONNQARKSA-N 239.658 1.254 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C(=O)C2 84310097 TZFSRKZPRIJHFU-DTWKUNHWSA-N 225.288 1.975 0 40 BDAB O=C(NCC1CC1)c1cc2ccccc2c(=O)[nH]1 40493562 WXBXAULTDBCKND-UHFFFAOYSA-N 242.278 1.668 0 40 BDAB Cn1c(=O)cc(/C=C/C(=O)O)c2ccccc21 84783735 VLYYTACJGGNXSK-VOTSOKGWSA-N 229.235 1.636 0 40 BDAB CCOc1cccnc1C(=O)N1CCCC1 95407169 MNRZHAOBZRKFAW-UHFFFAOYSA-N 220.272 1.716 0 40 BDAB COCc1n[nH]c([C@H](N)c2ccc(F)cc2)n1 95533294 NXSZYJBBXABQDN-SNVBAGLBSA-N 236.250 1.138 0 40 BDAB Cc1ccc2nc(C3CCNCC3)nn2c1 96260695 RSFMDSFEFHENRL-UHFFFAOYSA-N 216.288 1.505 0 40 BDAB Cc1cccc([C@H](C)NC[C@@H](O)CN(C)C)c1 96477269 GSYIJRXEHAVPNJ-GXTWGEPZSA-N 236.359 1.568 0 40 BDAB CNC(=O)c1c(C)cccc1NCCCOC 96427491 BLLNUBCNSKUCNE-UHFFFAOYSA-N 236.315 1.803 0 40 BDAB Cc1cccc(N2CC[C@@H](OCCCN)C2)c1 96528376 NOUCEFSJPLQXFI-CQSZACIVSA-N 234.343 1.939 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2[C@H]3C[C@H]1[C@@H](O)[C@@H]23 252516244 QQWNMEZVLGRHLB-TYKPCOJTSA-N 225.288 1.136 0 40 BDAB CC(C)Sc1nnnn1-c1ccc(O)cc1 20892761 XWOOPSAXFUEONI-UHFFFAOYSA-N 236.300 1.868 0 40 BDAB CC(C)N1CCc2onc(C(=O)O)c2C1 66113246 SOVLYDUFHDAOLX-UHFFFAOYSA-N 210.233 1.139 0 40 BDAB COC(=O)NCC(=O)N(C)C1CCC(C)CC1 48889913 UGXGXYVMOKSVBB-UHFFFAOYSA-N 242.319 1.380 0 40 BDAB CCNC(=O)N1CCC(COC)CC1 75156372 JYQIXSJGVBRZQA-UHFFFAOYSA-N 200.282 1.074 0 40 BDAB CCOC(=O)C(F)(F)c1ccncc1 82505966 VINDOYOWWFMYAK-UHFFFAOYSA-N 201.172 1.737 0 40 BDAB in-vitro COc1cccc(OC)c1[C@H]1CCNC1 82940359 SUAZDEXBFQJYEN-VIFPVBQESA-N 207.273 1.781 0 40 BDAB O=C(N[C@@H]1CNCC12CC2)OCc1ccccc1 38339941 JFSOWYUXXPZZSQ-GFCCVEGCSA-N 246.310 1.665 0 40 BDAB C/C=C(\C)C(=O)N(CC)C[C@H](C)C(=O)O 97036011 UQHMDPIIQBTKPY-QRJSTWQJSA-N 213.277 1.522 0 40 BDAB CC(=O)c1cccc(N2CCCS2(=O)=O)c1 41281957 MHESZAMGLKXOGD-UHFFFAOYSA-N 239.296 1.429 0 40 BDAB in-vitro Cc1cnc(C(=O)N2Cc3cccnc3C2)cn1 559257949 ZSQIOFITHYGPMA-UHFFFAOYSA-N 240.266 1.336 0 40 BDAB CCN(CCN1CCOCC1)[C@H](C)C(C)C 77655301 FTFJNNJWVKJBOI-CYBMUJFWSA-N 228.380 1.685 0 40 BDAB c1cnn(CCN2C[C@H]3CCC[C@H]3C2)n1 1888844352 KONNSZDIKYBJIO-PHIMTYICSA-N 206.293 1.010 0 40 BDAB CCOC(=O)C[C@H](C(=O)CC)C(=O)OCC 2244267 OZWSCJMKEPYAAI-MRVPVSSYSA-N 230.260 1.098 0 40 BDAB CCOc1cc(C(=O)NC2CCCCC2)ncn1 225530438 ZNMMQXBRAKZUNY-UHFFFAOYSA-N 249.314 1.938 0 40 BDAB COc1ccc(C(=O)OCC(F)(F)F)cc1N 20155860 POVWWIHZOWMINT-UHFFFAOYSA-N 249.188 1.997 0 40 BDAB NC(CCCCC(=O)O)CCCCC(=O)O 2151107 CYQNLOGQMXTRSY-UHFFFAOYSA-N 231.292 1.604 0 40 BDAB biogenic CC(=O)N1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 575607509 PLXGBXZVPCXZSL-GJZGRUSLSA-N 244.338 1.597 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCc1ccccn1 27982670 AOSXDFGYDHZHQU-UHFFFAOYSA-N 244.298 1.362 0 40 BDAB Cc1ccc(N2CC[C@@](O)(C(F)(F)F)C2)nn1 384108726 XOXITQULBNYZKU-VIFPVBQESA-N 247.220 1.289 0 40 BDAB [O-][n+]1cscc1-c1nc2ccccc2[nH]1 13207723 DPIBFHDJMWGKTB-UHFFFAOYSA-N 217.253 1.925 0 40 BDAB Cc1cc([C@H]2CCCN2S(C)(=O)=O)no1 35511212 IUKADXXFBFQTOO-SECBINFHSA-N 230.289 1.080 0 40 BDAB O[C@H]1C[C@H]2CC[C@H](N2)[C@@H]1c1ccccc1 5496347 WQPYOHFLZYRPPI-VOAKCMCISA-N 203.285 1.655 0 40 BDAB O=Cc1cc2cccc(Cl)c2[nH]c1=O 11956080 QKXNZUDICDPMPF-UHFFFAOYSA-N 207.616 1.994 0 40 BDAB O=C(O)c1cc2cc(O)ccc2oc1=O 13986820 SLPOZBYDRWPSBE-UHFFFAOYSA-N 206.153 1.197 0 40 BDAB CN1CC[C@@H]([C@H](O)c2ccccc2)C1=O 16940909 NYMNJRBWTIWHPP-WDEREUQCSA-N 205.257 1.198 0 40 BDAB N[C@@H](CC(=O)NC[C@H]1CCCO1)c1ccccc1 19440017 DMZJZKJDHOFBDB-OLZOCXBDSA-N 248.326 1.372 0 40 BDAB CCN1CCC[C@H]1c1cccc(C(=O)NC)n1 205675449 DODYLWFIYADOOC-LBPRGKRZSA-N 233.315 1.598 0 40 BDAB CN(C)NS(=O)(=O)c1ccc(Cl)cc1 5677764 NZSJTWHUEBQROY-UHFFFAOYSA-N 234.708 1.095 0 40 BDAB COC(=O)Cc1ccc(OC)c(OC)c1OC 2566120 YZAZNDAURDYBDV-UHFFFAOYSA-N 240.255 1.428 0 40 BDAB COc1ccccc1/C=C1\CCNC1=O 1653831 WBILLHHOTJRASZ-CSKARUKUSA-N 203.241 1.599 0 40 BDAB O=C1NC(=O)[C@@]2(CCCc3sccc32)N1 2635391 CWFRYKWJIHQOFY-JTQLQIEISA-N 222.269 1.119 0 40 BDAB in-vitro CCOC(=O)C(CCSC)C(=O)OCC 1694439 RXXKSBYMQDPBOG-UHFFFAOYSA-N 234.317 1.482 0 40 BDAB Cc1cc(NC(=O)CN2CCC[C@H](C)C2)no1 4968582 KQXJDEXERYSSRV-VIFPVBQESA-N 237.303 1.653 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2O1 12926394 RQYPADVVCZBPRL-SKDRFNHKSA-N 219.284 1.905 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1ccccc1F 335486684 KNJAYUMINCTAHS-NXEZZACHSA-N 209.220 1.079 0 40 BDAB COC(=O)C1=C(C)N(c2ccccc2)C(=O)C1 512174 MOCMEXILJXRBTD-UHFFFAOYSA-N 231.251 1.870 0 40 BDAB COC[C@H](C)NC(=O)c1cnc2ccccc2n1 40472925 WXOXSWCAQIZPIT-VIFPVBQESA-N 245.282 1.395 0 40 BDAB CC[C@H](CNC(=O)c1ccncc1)N1CCCC1 40522399 HJYUNNDUHKYBKO-CYBMUJFWSA-N 247.342 1.686 0 40 BDAB C[C@@H]1CN(C(=O)Cc2ccccc2)CCO1 40635365 XOUHWNZENWTXGJ-LLVKDONJSA-N 219.284 1.476 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)c(F)c1 32960647 VTIGSVBOMIUQOT-SNVBAGLBSA-N 236.246 1.351 0 40 BDAB O=C1N[C@H](Nc2nccs2)c2ccccc21 22064097 GNCCTNBSCWJDET-SECBINFHSA-N 231.280 1.997 0 40 BDAB O=C(O)[C@@]1(c2ccccc2)CCCNC1 1563474 NGAQYEWHRMQFMH-LBPRGKRZSA-N 205.257 1.392 0 40 BDAB O=S(=O)(NC1CCCCC1)N1CCCCC1 1592025 QYCLQUBIUYJNFA-UHFFFAOYSA-N 246.376 1.639 0 40 BDAB CC(=O)c1c(C(=O)O)c(=O)oc2cc(O)ccc12 1705123 SGHBLHBAXQNQQC-UHFFFAOYSA-N 248.190 1.399 0 40 BDAB Cn1cc(C(=O)Nc2cccc(C(=O)O)c2)cn1 2766871 NMMAJCMYZUXSME-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB N[C@H](CC(=O)N1CCC[C@@H]1CO)c1ccccc1 42434908 PSAMTEUAVZRDSB-CHWSQXEVSA-N 248.326 1.060 0 40 BDAB COCCCNC(=O)c1cccc(F)c1 6126486 QVJUHUWQQOHDNY-UHFFFAOYSA-N 211.236 1.592 0 40 BDAB Cc1cc(Br)c(C(=O)O)cn1 84077459 FYWMYYUNSJWYKV-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB in-vitro CC(=O)O[C@@H]1[C@H]2[C@@H]3S[C@H]4[C@H]5CC[C@@H]([C@H]14)[C@@H]2[C@H]53 104276157 WUYWDGFGKXAKCS-XEUGWLAISA-N 236.336 1.934 0 40 BDAB CCS(=O)(=O)c1ccc2c(c1)OCCCO2 47644421 WMFMNHWNYOVWSH-UHFFFAOYSA-N 242.296 1.642 0 40 BDAB CC[C@@H]([C@@H](O)c1ccccc1)S(C)(=O)=O 54930661 NBOCZEUAZRIEBF-QWRGUYRKSA-N 228.313 1.543 0 40 BDAB COCCCNC(=O)[C@H](C)NC1CCCC1 34938751 JMUYJJYISVPCCT-JTQLQIEISA-N 228.336 1.060 0 40 BDAB C[C@@H](NC(=O)CCC(=O)O)C(=O)c1ccccc1 57218748 YFPBAJNPXNBYJU-SECBINFHSA-N 249.266 1.239 0 40 BDAB in-vitro CCCn1nccc1CNc1ccn(C)n1 20351015 ASCFKZMVTRKXGW-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB O=C(O)c1cnn(Cc2ccccn2)c1 36777946 SOUZKMFQFRDGKE-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB CC1(c2nc(-c3cccnc3)no2)CCNCC1 62843195 VFDYZFACSWWGIW-UHFFFAOYSA-N 244.298 1.773 0 40 BDAB Sc1ncnc2c1nnn2-c1ccccc1 11888019 KRFNVVUNRUOGKD-UHFFFAOYSA-N 229.268 1.499 0 40 BDAB Cc1cccc(CNC(=O)c2ccc(=O)[nH]c2)c1 12926703 UJBQRJJMKUPSOV-UHFFFAOYSA-N 242.278 1.613 0 40 BDAB CCOC(=O)c1nc(CC(F)(F)F)no1 71009334 YPCJDJDMCLPBQN-UHFFFAOYSA-N 224.138 1.351 0 40 BDAB CCONC(=O)c1cc2ccccc2n1C 49346427 RFSZOQXDSOCXPY-UHFFFAOYSA-N 218.256 1.860 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)c2cccc(F)c21 62712384 LLMVDBFCIRJJJE-ZETCQYMHSA-N 223.203 1.360 0 40 BDAB CCNC(=O)CC[C@H]1COc2ccccc2O1 5421408 ZIWWHMDCNJZMPL-JTQLQIEISA-N 235.283 1.743 0 40 BDAB N[C@H]1CCc2[nH]c3ccc(C(=O)O)cc3c2C1 71477460 QVVPQIHQVPNJQF-QMMMGPOBSA-N 230.267 1.682 0 40 BDAB CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 5716130 JOTNUXNUOIXTBK-JTQLQIEISA-N 232.283 1.176 0 40 BDAB CC[C@@H](C)[C@H](O)CNC(=O)Nc1cccnc1 69777149 QFUVYGYJVXOEAO-MWLCHTKSSA-N 237.303 1.610 0 40 BDAB COC(=O)c1cc(C)nc(N2CCCC2)n1 62711036 AZRXOPGOSPHPGF-UHFFFAOYSA-N 221.260 1.172 0 40 BDAB COC(=O)[C@]12CCC[C@@H]1CN(Cc1cc[nH]n1)C2 97084965 RGCFPWAAAUUQPS-MFKMUULPSA-N 249.314 1.185 0 40 BDAB CCOc1cc(N(C)Cc2nccn2C)ncn1 97163529 VFLZEQYXBMZAPX-UHFFFAOYSA-N 247.302 1.245 0 40 BDAB O=C(NCC(F)F)Nc1ccncc1F 97135679 NPFDDSOJIGWHEC-UHFFFAOYSA-N 219.166 1.607 0 40 BDAB CN(Cc1ccccc1)[C@H]1CCN(CC(=O)O)C1 79415971 UZRNQUBGOIMORJ-ZDUSSCGKSA-N 248.326 1.277 0 40 BDAB CCS(=O)(=O)N1CCC[C@@H]1c1nccs1 74909442 GJDKGCGPWTZOQG-MRVPVSSYSA-N 246.357 1.630 0 40 BDAB CCOc1cccc(NC(=O)[C@H]2CCCO2)n1 76093405 BOIVMMBZCXNGIA-SECBINFHSA-N 236.271 1.598 0 40 BDAB O=C(NC[C@H](O)C1CCCCC1)C1CCC1 69495781 REHVJJUBGUWMOD-LBPRGKRZSA-N 225.332 1.844 0 40 BDAB COCc1nn(C)c(N)c1-c1ccc(OC)cc1 26512003 SDVQCKKQCJXXID-UHFFFAOYSA-N 247.298 1.824 0 40 BDAB C[C@H]1CN(c2ccccc2C(=O)O)CCN1 39952812 SQTRQLXCTGBLHU-VIFPVBQESA-N 220.272 1.183 0 40 BDAB O=C(O)C1CCN(c2ncc(Cl)cn2)CC1 72202977 NBGSMQNJZRZBMW-UHFFFAOYSA-N 241.678 1.431 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@]2(C)C1 536949795 ZWRPWJNRJXPIGA-JOYOIKCWSA-N 226.320 1.463 0 40 BDAB Cc1[nH]c(C(=O)O)c(C)c1CNNC(C)C 536950900 NKODWAYDCRABMO-UHFFFAOYSA-N 225.292 1.332 0 40 BDAB CCc1nnc(-c2cccc(C(=O)O)c2)o1 71049233 WCTJJGDYWKMXOA-UHFFFAOYSA-N 218.212 1.997 0 40 BDAB O=c1ccnc(-c2ncccc2Cl)[nH]1 43224411 XTRAWXODPWJCHX-UHFFFAOYSA-N 207.620 1.485 0 40 BDAB COCCNCc1ccn(C(C)(C)C)c1 223695711 PLAJJCQPJRIAAU-UHFFFAOYSA-N 210.321 1.979 0 40 BDAB CC1CCN(CC(=O)NC[C@H]2CCCO2)CC1 40461078 OWZATCSEXBXEGH-GFCCVEGCSA-N 240.347 1.014 0 40 BDAB CC[n+]1ccc(-c2nn3cnnc3s2)cc1 226773687 URLUZNKSOLBHQU-UHFFFAOYSA-N 232.292 1.160 0 40 BDAB Cn1c2c(cc(C(=O)O)c1=O)CCC(C)(C)C2 85399291 DKEDUFRXEPBYMI-UHFFFAOYSA-N 235.283 1.598 0 40 BDAB NCc1cc(Br)cc(C(=O)O)c1 83357107 WBUGQFRXNPZJLY-UHFFFAOYSA-N 230.061 1.606 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)C[C@H]1CCCCN1 40448426 SBGGYLSKSFJIQO-NXEZZACHSA-N 228.336 1.188 0 40 BDAB COc1ccccc1CN1CCCC1=O 49813106 PZUGVXQHQSLYOG-UHFFFAOYSA-N 205.257 1.818 0 40 BDAB CCCSc1nnc(NC(=O)COC)s1 41011585 VYPKFVWJVRXASN-UHFFFAOYSA-N 247.345 1.625 0 40 BDAB CCCCc1nc(N)sc1C(=O)OC 49538539 QMKLVKRAFVLKLO-UHFFFAOYSA-N 214.290 1.855 0 40 BDAB CN(CCNC(=O)c1cc[nH]n1)c1ccccc1 49615479 SKWYHULAXIXNFR-UHFFFAOYSA-N 244.298 1.276 0 40 BDAB COc1ccc(C)c2c(NCCN)ccnc12 222682517 ICNINXZGBPTDFZ-UHFFFAOYSA-N 231.299 1.922 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@H]2N)cc1 82378577 SQPBLMCZKBMQOF-VXGBXAGGSA-N 206.289 1.052 0 40 BDAB CCc1nnc(CN(C(C)C)C(C)C)n1C 195553396 KMGVHYBVQLTEND-UHFFFAOYSA-N 224.352 1.996 0 40 BDAB Cc1cccc(C)c1NC(=O)CC1=NCCN1 96306103 MEIDOAGNRXSXHH-UHFFFAOYSA-N 231.299 1.634 0 40 BDAB COCCC(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1 96066475 MCPQWSVBUCYIFT-GARJFASQSA-N 227.304 1.049 0 40 BDAB Cc1nccc(N2CCO[C@@H]3CCCC[C@@H]32)n1 96460551 PKIPATHJHNOFAJ-NWDGAFQWSA-N 233.315 1.933 0 40 BDAB CSc1nsc(NC(=O)N[C@H]2C[C@@H]2C)n1 96475960 PJSNNPFWYBUFLX-WHFBIAKZSA-N 244.345 1.790 0 40 BDAB O=C([C@@H]1CCCCN1CC1CC1)N1CCCC1 95418507 YHGCKTADJNMRDW-ZDUSSCGKSA-N 236.359 1.873 0 40 BDAB OCCn1cc(NCc2ccc(F)cc2)cn1 238199141 UIOSWFRRECUAEC-UHFFFAOYSA-N 235.262 1.627 0 40 BDAB Oc1nc(NC2CC2)nc2c1CCCN2 257198095 SNHURFYLRBNGMA-UHFFFAOYSA-N 206.249 1.115 0 40 BDAB CCn1ncc2c1C[C@H]1CC[C@H]2C12OCCO2 575424424 LATDJDLCKNVNJV-MWLCHTKSSA-N 234.299 1.696 0 40 BDAB CC(C)(c1nnc(N)s1)n1cc(Cl)cn1 675032410 WWSJWVIOVJPBPV-UHFFFAOYSA-N 243.723 1.754 0 40 BDAB CCN(C)C(=O)c1nn(C(C)C)cc1N 685936670 OVRFXDXGIGENFI-UHFFFAOYSA-N 210.281 1.138 0 40 BDAB Cn1cc(C(=O)O)c(-c2cccnc2)n1 36894489 UWNLVSVYDLBPRD-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro Cc1nc(CSCC(=O)N2CCCC2)no1 47477005 KPMFCAIOYDHECH-UHFFFAOYSA-N 241.316 1.234 0 40 BDAB CCOCC(=O)N[C@H]1C[C@](C)(OC)C1(C)C 73264275 MJDMHJLNIRTXRR-CABZTGNLSA-N 229.320 1.343 0 40 BDAB C[C@](O)(CNC(=O)[C@H]1CC=CCC1)C1CC1 75170317 VVSHNZCLNMWVED-GWCFXTLKSA-N 223.316 1.620 0 40 BDAB O=C(NC1CC1)c1c(F)cc(F)cc1F 75907984 PVHBPNHCVRVYCN-UHFFFAOYSA-N 215.174 1.996 0 40 BDAB Cn1cc([C@@H](CN)C2CC2)c(C(F)(F)F)n1 83332267 HVLWFBBKQVYLQY-ZETCQYMHSA-N 233.237 1.891 0 40 BDAB COC(=O)CC(=O)c1cc(C2CC2)n[nH]1 20446764 PEEXOYAYXUNHRY-UHFFFAOYSA-N 208.217 1.033 0 40 BDAB COC(=O)[C@@](F)(Br)C(F)(F)F 3126185 NJEAPFHUCXWTAO-VKHMYHEASA-N 238.962 1.782 0 40 BDAB COCC(=O)c1c(O)nc2ccccc2c1O 6381450 AISDUHVFRYUYCP-UHFFFAOYSA-N 233.223 1.475 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CNCC1(F)F 147942939 IWBXWTOVPQDSRU-ZETCQYMHSA-N 236.262 1.366 0 40 BDAB COc1ccc(C(=O)NCCCN(C)C)cc1 3182229 UUBJKHYGEWHWTD-UHFFFAOYSA-N 236.315 1.377 0 40 BDAB Cc1cccc(NC2=CC(=O)N(C)C2=O)c1 11613077 CFMUBTACQLEJKJ-UHFFFAOYSA-N 216.240 1.289 0 40 BDAB Cc1nc(N)cc(O)c1Br 16249305 SQXUEVCGEMUDFO-UHFFFAOYSA-N 203.039 1.440 0 40 BDAB NC1CCN(Cc2cn3ccccc3n2)CC1 19274739 FBWOJJFODRSAPM-UHFFFAOYSA-N 230.315 1.257 0 40 BDAB COC(=O)[C@@H]1[C@@H]2CC[C@](C)([C@@H]1O)C2(C)C 43198746 RTJAYDJSTWFECB-FNOROQBZSA-N 212.289 1.593 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccccc1 14984855 SXAIXGMQDJUBDK-SNVBAGLBSA-N 204.273 1.121 0 40 BDAB in-vitro COCCNC(=O)CCc1nc2ccccc2[nH]1 5451348 FXGFXNOYMBECCA-UHFFFAOYSA-N 247.298 1.258 0 40 BDAB COC(=O)c1cc2cc(OC)ccc2n1C 8417163 ATBRZWKEUADOQF-UHFFFAOYSA-N 219.240 1.974 0 40 BDAB Cc1nc([C@H]2CCCN2C2CCOCC2)no1 72357355 ZKTKSKRAVFRFBX-LLVKDONJSA-N 237.303 1.694 0 40 BDAB Cc1ncnc(C(=O)N2CCSCC2)c1C 1888834148 GRRUMZVDNGTBDR-UHFFFAOYSA-N 237.328 1.282 0 40 BDAB c1cc2nc(C3CC3)cn2nc1N1CCNCC1 2080418861 RCICIYSYASPKLV-UHFFFAOYSA-N 243.314 1.016 0 40 BDAB CCN(CC)CC(=O)Nc1nc2ccccc2[nH]1 40555972 YSKXAUUNYFBWBZ-UHFFFAOYSA-N 246.314 1.843 0 40 BDAB COCCSCC(=O)N1CCOC(C)(C)C1 40514216 WTDQLTGDFZTURR-UHFFFAOYSA-N 247.360 1.003 0 40 BDAB C=CC(=O)NC[C@@H]1COc2ccccc2O1 40798879 XDVDNEBMPMVFPQ-SECBINFHSA-N 219.240 1.129 0 40 BDAB Cc1ccccc1CCC(=O)N1CCC[C@H](N)C1 51986146 XBFAGKUIHQNSHL-AWEZNQCLSA-N 246.354 1.877 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)c1ccncc1 21952205 CMAFVRLPPUKMJY-SNVBAGLBSA-N 234.255 1.161 0 40 BDAB NCCCc1nc(Cc2ccccc2)no1 21948856 QRJVAYQJYPTKFZ-UHFFFAOYSA-N 217.272 1.552 0 40 BDAB CC(=O)n1ccc(C(=O)Nc2nccs2)n1 32374 LOQHTCXYHVKRKY-UHFFFAOYSA-N 236.256 1.252 0 40 BDAB CCNc1nc(Cl)nc(NC(C)(C)CO)n1 272212 QMTYNRYLLIJMHR-UHFFFAOYSA-N 245.714 1.140 0 40 BDAB NC[C@H](c1ccccc1F)N1CCOCC1 19282445 GOYHVBHGFOQIQB-GFCCVEGCSA-N 224.279 1.158 0 40 BDAB NC[C@@H](CO)Cc1ccc(OC(F)(F)F)cc1 19266187 MKTUOSLPEQAJKR-VIFPVBQESA-N 249.232 1.695 0 40 BDAB in-vitro NC(=O)c1ccccc1COC(=O)c1ccoc1 78527888 ILDRSOBPELPJNW-UHFFFAOYSA-N 245.234 1.736 0 40 BDAB Cc1cccc(CN[C@@H](C)CS(C)(=O)=O)c1 78639999 VDIXBFSNYDUZAV-NSHDSACASA-N 241.356 1.518 0 40 BDAB CCOC(=O)[C@H](C)N(C)C(=O)[C@@H]1CC=CCC1 79095067 QUVVQYUWOXQCJI-WDEREUQCSA-N 239.315 1.753 0 40 BDAB O=C(C1CC(F)(F)C1)N1CCC[C@H](O)C1 343128387 YVGIIJXTXMCUTJ-QMMMGPOBSA-N 219.231 1.015 0 40 BDAB C[C@@H]1Oc2cc(C(=O)O)ccc2N(C)C1=O 22995883 VDUSLSYXSROXDX-LURJTMIESA-N 221.212 1.129 0 40 BDAB CNC[C@@H](O)Cn1c(C)c(C)c2ccccc21 818931 LRDKPZRTNVRHLP-GFCCVEGCSA-N 232.327 1.838 0 40 BDAB Cc1c([C@H](C)NC(=O)CC(F)(F)F)cnn1C 42497274 AQMCNZYYQZQSEI-LURJTMIESA-N 249.236 1.858 0 40 BDAB c1cc(-c2ccn[nH]2)nc(-c2ccn[nH]2)c1 33834585 WEHSLQMKHNECMN-UHFFFAOYSA-N 211.228 1.862 0 40 BDAB C[C@H](C(=O)N1CCCCC1)N1CCSCC1 47993029 LWCMHVRKCOVRPA-LLVKDONJSA-N 242.388 1.436 0 40 BDAB CCn1cc(C(=O)N2CCCCCC2)cn1 27938440 WPYKSZOTSISTDQ-UHFFFAOYSA-N 221.304 1.919 0 40 BDAB COCCCN(CCO)Cc1ccccc1 50515125 YEQPAISYEUIZES-UHFFFAOYSA-N 223.316 1.517 0 40 BDAB C[C@H](NC(=O)[C@@H](C)n1cncn1)c1ccncc1 44576751 XSEBSEACBKCFFL-VHSXEESVSA-N 245.286 1.112 0 40 BDAB O=C(O)C1(c2ccc3c(c2)OCO3)CCC1 20429468 HMFWQYJNPXGQTK-UHFFFAOYSA-N 220.224 1.922 0 40 BDAB NC1[C@@H]2C[C@@H]1CN(Cc1ccccc1)C2 100414265 PZBJODSAGVQRDZ-VXGBXAGGSA-N 202.301 1.466 0 40 BDAB CC(=O)Nc1ccc(Sc2nncn2C)cc1 58521165 DCKQCVNDUQGBAP-UHFFFAOYSA-N 248.311 1.925 0 40 BDAB O=C(NC1CC1)c1nnc2ccc(Cl)cc2n1 57279285 FMYTUWOVTMUUNT-UHFFFAOYSA-N 248.673 1.570 0 40 BDAB Cc1cc(SCC(N)=O)nc(C(C)C)n1 11027282 FSDTYVZRQKLABT-UHFFFAOYSA-N 225.317 1.486 0 40 BDAB CCn1cc(C(=O)NCc2cccnc2)cn1 27938278 AODKYPKVWNETOY-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB COc1ccc(C(=O)C(=O)O)cc1Cl 36893449 GOIYEFHSLYIQBZ-UHFFFAOYSA-N 214.604 1.616 0 40 BDAB in-vitro CC(=O)NCc1ccc(C(=O)NC2CC2)cc1 12948695 WJWNZEAMSWPONQ-UHFFFAOYSA-N 232.283 1.215 0 40 BDAB Cn1c(-c2nccnc2N)nc2ccc(F)cc21 63216048 VUTHIKZPHLVLGQ-UHFFFAOYSA-N 243.245 1.752 0 40 BDAB CCOC(=O)CS[C@H](C)c1nnc(C)o1 63415030 PUCQFPBIQZDSEJ-ZCFIWIBFSA-N 230.289 1.735 0 40 BDAB CCCCC(=O)N1CSC[C@@H]1C(=O)O 19429823 IJRFVNUUNPFCSH-SSDOTTSWSA-N 217.290 1.163 0 40 BDAB in-vitro O=S(=O)(Nc1cccnn1)c1ccccc1 39121753 FQEBAJBGKKUVDW-UHFFFAOYSA-N 235.268 1.277 0 40 BDAB Cc1ccc(C(N)=O)c2c1CC(C)(C)O2 4105209 HLDZVJSJKGVQAK-UHFFFAOYSA-N 205.257 1.807 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccc(C)cc1 65575476 MVTFQLDVINESNU-ZDUSSCGKSA-N 232.327 1.878 0 40 BDAB O=Cc1ccc(C(=O)NCc2cccnc2)cc1 66590398 DPEHRNCDKBZNNU-UHFFFAOYSA-N 240.262 1.824 0 40 BDAB C[C@@H](NC1(CN)CCOCC1)c1ccccc1 68590664 SJSHDLFGAZOKEL-GFCCVEGCSA-N 234.343 1.845 0 40 BDAB in-vitro O=C(O)COc1ccc(NC(=O)C2CC2)cc1 8188709 ZKPUCGURGXVNDT-UHFFFAOYSA-N 235.239 1.499 0 40 BDAB COc1ccc(CN[C@@H](C)[C@@H]2CCCO2)cn1 97108703 XXELWBUAQCNPNZ-JQWIXIFHSA-N 236.315 1.747 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1cc(N)n(C)n1 408716979 UHNJXVHGXDHQSZ-SECBINFHSA-N 236.319 1.407 0 40 BDAB CC(C)[C@@H](C)C(=O)N(C)C[C@@H](C)C(=O)O 69685079 ROQUGSXSYRZEQP-RKDXNWHRSA-N 215.293 1.458 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@@H]1N=O 18217741 LVJPTEOXAACFFI-SECBINFHSA-N 203.201 1.544 0 40 BDAB FC(F)(F)CN1CCCC[C@@H]1c1nc[nH]n1 96500211 GJSDRQBMPUCXHA-SSDOTTSWSA-N 234.225 1.894 0 40 BDAB O=C(CCC1CCCC1)N1CCCNCC1 22217877 DPTZAJOIORDEAB-UHFFFAOYSA-N 224.348 1.779 0 40 BDAB CCOCCS[C@@H](C)c1nc(C)cc(=O)[nH]1 95970933 ZFNKFWDAOOJBST-VIFPVBQESA-N 242.344 1.909 0 40 BDAB O=C(O)COc1cc(Cl)ccc1F 75880748 VHYBKNPXQVJWLZ-UHFFFAOYSA-N 204.584 1.943 0 40 BDAB Cc1cc(C(F)F)nn1C[C@H](C)C(=O)O 408716176 JPOYUOWHDOIQJG-YFKPBYRVSA-N 218.203 1.850 0 40 BDAB C[C@@H](Oc1cccc2c(=O)[nH]ccc12)C(=O)O 36690020 FMVZCHNNXNZHBS-SSDOTTSWSA-N 233.223 1.380 0 40 BDAB COC(=O)CCNCc1cccc(C)c1 32629212 AUAJYZGIRGATDQ-UHFFFAOYSA-N 207.273 1.648 0 40 BDAB COC(=O)[C@H]1SCCN1C(=O)OC(C)(C)C 35018154 KHTZFUJPNHKSFR-SSDOTTSWSA-N 247.316 1.469 0 40 BDAB COc1cc2c(cc1OC)[C@H](C(=O)O)C2 3848178 IHPWCJZOCLQJPX-MRVPVSSYSA-N 208.213 1.428 0 40 BDAB biogenic O=C(CCc1cccnc1)N1CCCCCO1 530361907 OADOZBQDWVIOPJ-UHFFFAOYSA-N 234.299 1.958 0 40 BDAB COc1cccc(C[C@H]2COC(=O)C2)c1 38997005 WESGCSPEVZMPOR-SNVBAGLBSA-N 206.241 1.801 0 40 BDAB in-vitro CCCN(C(=O)OCC)[C@@H]1CCS(=O)(=O)C1 217389563 SPYGRTBYOLIGMR-SECBINFHSA-N 249.332 1.042 0 40 BDAB Cc1c(C(=O)O)ccc(=O)n1Cc1ccccc1 218272177 KFPPAVQRVVIIGA-UHFFFAOYSA-N 243.262 1.903 0 40 BDAB C=Cc1cnc(N2CCNCC2)cc1C 72223587 PIEFQZCTRWHPBG-UHFFFAOYSA-N 203.289 1.443 0 40 BDAB Cc1nc2cccnc2n1C1CCNCC1 49454773 JNVZBCAOLXXHSB-UHFFFAOYSA-N 216.288 1.664 0 40 BDAB COc1ccc([C@H]2C[C@H]2CN)cc1OC 41215828 RAUYVYKEMYHHJA-VHSXEESVSA-N 207.273 1.766 0 40 BDAB COC(=O)[C@](N)(c1ccccc1)C(F)(F)F 43464593 SWUSMICEFKSMCE-SECBINFHSA-N 233.189 1.576 0 40 BDAB CC(C)C[C@H](N)C(=O)NCCc1ccncc1 40464107 OVYVYKOSKAHAPO-LBPRGKRZSA-N 235.331 1.114 0 40 BDAB COC(=O)c1c(C(=O)O)coc1C(F)(F)F 85385855 KLGAPDLJYIRIRN-UHFFFAOYSA-N 238.117 1.783 0 40 BDAB CCc1ccc(C[C@H](OC)C(=O)O)cc1 220301972 SAKDNCANEHHFGN-NSHDSACASA-N 208.257 1.891 0 40 BDAB Cc1c(C(=O)O)cnc(N)c1Br 48623224 JMPFRPJJIYOWKJ-UHFFFAOYSA-N 231.049 1.433 0 40 BDAB COCCCn1cnc2ccc(N)cc21 223767330 LWXRIACKASBMOO-UHFFFAOYSA-N 205.261 1.655 0 40 BDAB O=C(O)Cc1cccnc1C(F)(F)F 44375634 AGSMUBBXXSAUDW-UHFFFAOYSA-N 205.135 1.728 0 40 BDAB N=C(N)Nc1nc2cc(C(F)(F)F)ccc2[nH]1 143722813 CAQWXZBFTPUOIB-UHFFFAOYSA-N 243.192 1.887 0 40 BDAB C1CCN([C@]23CNC[C@]24CCC[C@H]34)CC1 96509126 IWXSHYOAUPKULC-AVGNSLFASA-N 206.333 1.614 0 40 BDAB O[C@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1ccccc1 96200369 YGNNPJYPCIQFKX-ILXRZTDVSA-N 247.338 1.453 0 40 BDAB O=C(C1CC(F)(F)C1)N1CCC[C@H](CO)C1 383468512 LOJBNOUULWRRIT-QMMMGPOBSA-N 233.258 1.263 0 40 BDAB CC(C)(C)NCCNC(=O)CCc1cccnc1 96418538 NPHPVHLEIZUAIH-UHFFFAOYSA-N 249.358 1.519 0 40 BDAB C[C@@H]1CO[C@]2(CCN(C(=O)[C@@H]3CCCO3)C2)C1 96218195 NFQAMYZNCIAJMM-GMXVVIOVSA-N 239.315 1.193 0 40 BDAB CCN1Cc2cc(C(=O)O)ccc2OCC1=O 96517147 BDZWXTKCMDLICT-UHFFFAOYSA-N 235.239 1.126 0 40 BDAB CCN1c2ccc(F)cc2C(=O)CS1(=O)=O 96517026 CRLQEVXKUMIURG-UHFFFAOYSA-N 243.259 1.178 0 40 BDAB COC(=O)c1cc(CN)cnc1C(C)C 96529559 RJGCDEAHVXQVTH-UHFFFAOYSA-N 208.261 1.450 0 40 BDAB CCc1nnc(CCNC(=O)OC(C)(C)C)o1 142532630 XHWZNIUVZVOHLE-UHFFFAOYSA-N 241.291 1.699 0 40 BDAB COC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O 95836549 CODDLWWXJYKFQJ-GFCCVEGCSA-N 247.294 1.840 0 40 BDAB CNc1nn(-c2cc(C)cc(C)c2)nc1C(=O)O 256049437 ZVSFLKOFWYODAY-UHFFFAOYSA-N 246.270 1.624 0 40 BDAB CCCCOCc1nn(C)cc1C(=O)OCC 575441354 FWAQZJCNUZMLSK-UHFFFAOYSA-N 240.303 1.914 0 40 BDAB CCCNC(=O)c1cc(N)nn1C(C)C 685936577 HYPKFCSZCQVPKD-UHFFFAOYSA-N 210.281 1.186 0 40 BDAB Cc1cccc(CN2CCC[C@@H]2CN)c1 39068436 OHRZYQKMKYPGAF-CYBMUJFWSA-N 204.317 1.918 0 40 BDAB Cc1nc2ncccc2cc1CCC(=O)O 39109822 AGBGYRRJVBRXDS-UHFFFAOYSA-N 216.240 1.955 0 40 BDAB COc1ccc(-c2nc[nH]c(=O)c2F)cc1 1888854682 PXLPKIRKZMFWIU-UHFFFAOYSA-N 220.203 1.585 0 40 BDAB O=C(O)[C@H]1CCc2nc3ncccc3cc2C1 1888843341 OHFFTNWWEVKEIW-VIFPVBQESA-N 228.251 1.819 0 40 BDAB C[C@H]1OC(=O)C[C@H]1C(=O)c1ccccc1 196709023 VIPSLPMDEOPEDM-PSASIEDQSA-N 204.225 1.821 0 40 BDAB in-vitro Cc1nc(CN(C)C[C@@H]2CCCCO2)co1 659851605 IVHBMNPTJKMVEH-LBPRGKRZSA-N 224.304 1.984 0 40 BDAB O=C(CC1CCCC1)N1C[C@H]2[C@H](O)CC[C@H]2C1 96054547 PBLRELSGQITFRI-YNEHKIRRSA-N 237.343 1.796 0 40 BDAB CC[C@@H](O)CN1CCC(O[C@@H]2CCOC2)CC1 96452814 RDQFWOVOHYJPSJ-DGCLKSJQSA-N 243.347 1.027 0 40 BDAB OCCc1cncc(Br)c1 114583578 NLYGJFFEWOCNJU-UHFFFAOYSA-N 202.051 1.379 0 40 BDAB O=C(c1ccco1)N1CC(OCC(F)(F)F)C1 407947135 PLSDFQWCPDYSCU-UHFFFAOYSA-N 249.188 1.683 0 40 BDAB Nc1nc(=O)[nH]c2sc3c(c12)CCCC3 5847261 VNCNQDPRMVZSCZ-UHFFFAOYSA-N 221.285 1.446 0 40 BDAB S=C(Nc1cnccn1)NC1CCCC1 13784820 SUEKCCHGZWOQDM-UHFFFAOYSA-N 222.317 1.706 0 40 BDAB NC(=O)c1cc([C@H]2CCNC2)nc2ccccc12 19695431 ACQBSGILGMNAON-VIFPVBQESA-N 241.294 1.411 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C)C2)C1 169951764 FIUSVJRWHMQPEW-VXGBXAGGSA-N 224.348 1.587 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)[C@@H]1C2 20286012 WDLJVXLPYIOWOZ-CIUDSAMLSA-N 212.293 1.343 0 40 BDAB in-vitro Nc1cc(N2CCNC2=O)ccc1Cl 20213136 ZDRXXOIPTXAMEG-UHFFFAOYSA-N 211.652 1.452 0 40 BDAB in-vitro Cc1ccc(C)n1CCOCCN(C)C 1581197 XKWKAFIDUXGSFK-UHFFFAOYSA-N 210.321 1.683 0 40 BDAB CC[C@H](C(=O)OC)N1C[C@H](C)O[C@@H](C)C1 22123231 KKMJLMSDDAULKG-LPEHRKFASA-N 215.293 1.047 0 40 BDAB Cc1cc(NC(=O)c2ccncc2)n(C)n1 27934257 BEIXRDCXYGVXRY-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB O=C1[C@@H]2CCCN2C(=O)N1Cc1cccc(F)c1 36396094 XHRCHCZNOXGVCV-NSHDSACASA-N 248.257 1.752 0 40 BDAB NC(=O)C1=Cc2cc(Cl)ccc2OC1 1730351 AEVIHJUGCAKAMU-UHFFFAOYSA-N 209.632 1.601 0 40 BDAB O=c1[nH]cnc2c1oc1nc3c(cc12)CCCC3 2229718 DUVBNQWHXUNHIY-UHFFFAOYSA-N 241.250 1.943 0 40 BDAB Cc1nccnc1OC[C@@H]1CCCN1C 585650784 FJVAZHOFYSUARO-JTQLQIEISA-N 207.277 1.258 0 40 BDAB S=c1[nH]nc(C2CCNCC2)n1C1CC1 20160281 SPNVDCKOKBTKHK-UHFFFAOYSA-N 224.333 1.743 0 40 BDAB in-vitro COC(=O)CC(=O)Nc1ccc(C)cc1C 20113678 UMLPBTGFGPGSRQ-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB COc1ccc(-n2ccc(C(=O)O)n2)cc1 20475876 WKALCJSOAPWBSJ-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB in-vitro CC1CCN(C(=O)c2ccc(=O)n(C)c2)CC1 40539331 HYOQSNOJXVZCIJ-UHFFFAOYSA-N 234.299 1.257 0 40 BDAB Cc1nc(OC(=O)c2ccccc2)cc(=O)[nH]1 343886 STRWUYBFRXOGHE-UHFFFAOYSA-N 230.223 1.298 0 40 BDAB CCC1=NN(C(=O)OC)[C@](O)(C(F)(F)F)C1 248778 BLFSAEYTQHBBBJ-SSDOTTSWSA-N 240.181 1.475 0 40 BDAB CCn1nccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 2778473 XOYNLJKYXNFFHK-UWVGGRQHSA-N 237.303 1.152 0 40 BDAB CCSC1=N[C@H](C)C[C@@H](OC)N1C 495601 WENQKZHWXGXVHG-HTQZYQBOSA-N 202.323 1.792 0 40 BDAB CCOC(=O)c1ccc(CNC(N)=O)cc1 22132795 SQTWWAMHUULFLG-UHFFFAOYSA-N 222.244 1.032 0 40 BDAB O=C(O)c1ccc(N2CCC[C@H](C(=O)O)C2)cc1 82714083 QJCGFVZRWYYKDM-JTQLQIEISA-N 249.266 1.686 0 40 BDAB CC1(C)OC(=O)C[C@H]1CCCC(=O)O 2048203 FVWCTLKSICLGOZ-SSDOTTSWSA-N 200.234 1.583 0 40 BDAB CN(CC(=O)O)C(=O)c1cc2c(s1)CCC2 19270865 LWMWWBFEFGRQDH-UHFFFAOYSA-N 239.296 1.393 0 40 BDAB C[C@@H]1CN=C(NCc2ccncc2)S1 3228735 CRDIPTGKMXNOKB-MRVPVSSYSA-N 207.302 1.663 0 40 BDAB in-vitro CCc1cc(-c2cc(CC)nc(N)n2)nc(N)n1 1588445 GYKNIZVZHQBRST-UHFFFAOYSA-N 244.302 1.223 0 40 BDAB Cc1cccc(NC(=O)CCn2cncn2)c1C 10815897 AESIEWRZDHFWSE-UHFFFAOYSA-N 244.298 1.924 0 40 BDAB C[C@H](CCc1ccco1)NC(=O)[C@@H]1CCCO1 47741550 XCKKPLXKETUQQH-PWSUYJOCSA-N 237.299 1.896 0 40 BDAB COc1ccc(-c2nc(-c3nc[nH]n3)no2)cc1 61844494 UGDOZHQJIZHVRT-UHFFFAOYSA-N 243.226 1.530 0 40 BDAB COC(=O)c1cc(Br)c(C)[nH]1 34431572 AEBHESQQSGQNLZ-UHFFFAOYSA-N 218.050 1.872 0 40 BDAB in-vitro Clc1ccc2[nH]c(Cn3cncn3)nc2c1 1397388 KOOJUZBGRKCFFP-UHFFFAOYSA-N 233.662 1.856 0 40 BDAB COC(=O)c1nn(-c2ccccc2C)nc1C 9280693 CEMJFOJCQVSLPO-UHFFFAOYSA-N 231.255 1.671 0 40 BDAB O=C1CC(=O)OC2(CCCCCCC2)O1 59488085 HGHMRKHTZMGXAG-UHFFFAOYSA-N 212.245 1.917 0 40 BDAB CC[C@H](CO)NC(=O)c1ccc2[nH]ncc2c1 35607435 ZCBLXXKPKJXXFC-SNVBAGLBSA-N 233.271 1.064 0 40 BDAB COCCN(CCO)C(=O)Nc1ccccc1 58368252 ZPYOBHKXOVNBLO-UHFFFAOYSA-N 238.287 1.159 0 40 BDAB O=C(NCCn1ccnc1)c1ccc(Cl)o1 48235129 WHZNSTQUIUTIFN-UHFFFAOYSA-N 239.662 1.560 0 40 BDAB Cc1cc(N2CCC(O)CC2)ccc1N 57454347 HCPXOFWBBBSNEK-UHFFFAOYSA-N 206.289 1.538 0 40 BDAB CCC[C@H](C)NC(=O)C(=O)NCc1ccco1 26895385 JPFIOPNGDUONHS-VIFPVBQESA-N 238.287 1.201 0 40 BDAB Cc1nn(-c2ccccc2)nc1C(=O)NC(C)C 12849297 RHZDIXQCZRQXGU-UHFFFAOYSA-N 244.298 1.714 0 40 BDAB N[C@H]1CCCC[C@@H]1NC(=O)c1ccsc1 38048957 PMQTUIYSUXVIJP-UWVGGRQHSA-N 224.329 1.748 0 40 BDAB CCOC(=O)N[C@@H](CN)c1ccccc1 19421124 IRZUKXUUMGDAEZ-JTQLQIEISA-N 208.261 1.433 0 40 BDAB CC(=O)OC[C@@]1(C)CN(c2ccccc2)NC1=O 4106998 OGBYAZKZKCZBGR-CYBMUJFWSA-N 248.282 1.107 0 40 BDAB COCCC(=O)N1CCC[C@@H]1c1nc(C)no1 72361389 HHFQRWYYLMTZCL-SECBINFHSA-N 239.275 1.078 0 40 BDAB C[C@H](c1nccs1)N(CCN)C1CC1 79436108 FHQBHSFNOVWZLO-MRVPVSSYSA-N 211.334 1.627 0 40 BDAB O=C(O)CNCc1c(F)cccc1Cl 19787686 XZYXFXNWIPOFOB-UHFFFAOYSA-N 217.627 1.653 0 40 BDAB in-vitro Cc1cccc(NC(=O)N2CCC(N)CC2)c1 15423813 GLONQBODMCTFHL-UHFFFAOYSA-N 233.315 1.950 0 40 BDAB COC(=O)[C@H](C)n1ccc(=O)c2ccc(F)cc21 64874593 ZHJCBMUJNXQYEU-QMMMGPOBSA-N 249.241 1.875 0 40 BDAB O=C1O[C@@H](N2CCOCC2)c2ccccc21 19891551 JYGXJJQPHGRKRZ-LLVKDONJSA-N 219.240 1.188 0 40 BDAB Cc1n[nH]cc1CN[C@H]1COc2ccccc21 70070128 JFBZXPAEYGWBQZ-LBPRGKRZSA-N 229.283 1.941 0 40 BDAB CN(C)C(=O)c1cc(-c2ccccc2)[nH]n1 16970080 WCWGWLCYVIZQTK-UHFFFAOYSA-N 215.256 1.779 0 40 BDAB C[C@H](CCC(=O)O)NC(=O)C1CCCC1 69837798 FOLFARSSFPJKJM-MRVPVSSYSA-N 213.277 1.546 0 40 BDAB CC(C)(C)[C@@H](CCO)NC(=O)c1cccnc1 97046213 DRNTWRAEDKEAHQ-LLVKDONJSA-N 236.315 1.609 0 40 BDAB O=c1[nH]c(NC[C@H]2CCOC2)nc2ccccc12 97995096 URGABBVLLFNPSP-SECBINFHSA-N 245.282 1.372 0 40 BDAB N[C@H]1CCC[C@H]1C(=O)N(CC1CC1)CC1CC1 85375934 OMROCZVTPZWVMR-OLZOCXBDSA-N 236.359 1.762 0 40 BDAB COCCn1ccc(NCc2ccoc2)n1 89155657 HELVQOWRYUVLEU-UHFFFAOYSA-N 221.260 1.735 0 40 BDAB O=c1[nH]cnc2nc(N3CCCCC3)sc12 21774828 WSJOLTWQVWYJMI-UHFFFAOYSA-N 236.300 1.370 0 40 BDAB CCn1cc(CNCc2ccco2)cn1 20351194 PJMMCNCIOQMBDS-UHFFFAOYSA-N 205.261 1.786 0 40 BDAB COc1cccc([C@H]2C[C@@H]2C(=O)O)c1OC 37380907 LJMLNIJSIYJRRE-BDAKNGLRSA-N 222.240 1.892 0 40 BDAB O=C(O)C(=O)c1ccccc1C(F)(F)F 75865893 DRTPFGVZOCBBSC-UHFFFAOYSA-N 218.130 1.973 0 40 BDAB COC[C@H](OC)c1ccc([C@@H](O)CN)cc1 72220058 URBDUTOIOCDRNK-RYUDHWBXSA-N 225.288 1.013 0 40 BDAB C[C@H](O)C[C@H]1CC[C@H]([C@@H](C)C(=O)O)O1 35455512 IVOODSRSVJPWLY-JQCXWYLXSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro O=C(Cn1cncn1)Nc1cccc(F)c1 42163303 JBIVAGFHSVTIPG-UHFFFAOYSA-N 220.207 1.056 0 40 BDAB CCCC(=O)N1CCC(c2nncn2C)CC1 72361192 HWHQDIZVUKZHSC-UHFFFAOYSA-N 236.319 1.321 0 40 BDAB O=C(O)c1ccc(N2CCCCC2)cn1 77299567 XCOUHSHXXPLMMI-UHFFFAOYSA-N 206.245 1.770 0 40 BDAB CN(CC[C@@H]1CCCCN1)CC1CCOCC1 42783341 GHWRNNMNOVUCDF-AWEZNQCLSA-N 240.391 1.877 0 40 BDAB C/C=C/C=C/COC(=O)c1ccc(=O)n(C)c1 195577870 FIYWPQWJIACSAY-VNKDHWASSA-N 233.267 1.674 0 40 BDAB CCn1ccnc1[C@@H](N)[C@@H]1CCCOC1 83721113 ZIUURKZUGRXXDW-ZJUUUORDSA-N 209.293 1.329 0 40 BDAB COc1cccc(CN(CCO)C(C)C)c1 49825646 DKVLIKLUCJTSKB-UHFFFAOYSA-N 223.316 1.898 0 40 BDAB CCCS(=O)(=O)Nc1ccc(F)cc1 45929371 CUABYPVNEXJBTB-UHFFFAOYSA-N 217.265 1.977 0 40 BDAB CC(=O)N1CC[C@]2(c3ccccc3)CCNC[C@@H]12 96251842 WCQJCPQKOYWKJR-CABCVRRESA-N 244.338 1.539 0 40 BDAB O=C(Cc1csc2nccn12)N1CCCCC1 95419024 OQYXEPUMKQEODI-UHFFFAOYSA-N 249.339 1.951 0 40 BDAB CCN1CCN(CC2CCC(CN)CC2)CC1 93426157 UCYFUUPRSKEMLB-UHFFFAOYSA-N 239.407 1.389 0 40 BDAB COc1nc(C(F)(F)F)ccc1CO 90555677 DRLXEUBRTSMAHB-UHFFFAOYSA-N 207.151 1.601 0 40 BDAB Nc1cccc(-c2nncn2C2CC2)n1 95496311 KWSZJKZUBFIVMC-UHFFFAOYSA-N 201.233 1.257 0 40 BDAB CC(C)n1cc(CNc2ccn(CCO)n2)cn1 256050420 DYYDBZPIXBKLGN-UHFFFAOYSA-N 249.318 1.265 0 40 BDAB CN1CC[C@@H](Cc2ccnc(-c3cc[nH]n3)c2)C1 257276936 NVTLEYODTSBSPM-LBPRGKRZSA-N 242.326 1.966 0 40 BDAB O=C(N=c1[nH]c2ccccc2[nH]1)C1CCOCC1 24634999 UHTANQYPZPXTSX-UHFFFAOYSA-N 245.282 1.350 0 40 BDAB CC(=O)N1CC(Cc2nccc3cc[nH]c23)C1 257241234 HXFSNXJYBLOSSJ-UHFFFAOYSA-N 229.283 1.584 0 40 BDAB CCn1ncc(CNc2cnn(C)c2)c1F 256049989 CDXIDIHJZUCCGP-UHFFFAOYSA-N 223.255 1.388 0 40 BDAB CC1(C)CN([C@H]2CCNC2=O)c2cc(F)ccc21 649727846 XWBWXWOGTWKJDD-NSHDSACASA-N 248.301 1.812 0 40 BDAB COC(=O)[C@@H]1CCCc2cnn(C)c2C1 575425581 SVXZPRPVHRJABF-MRVPVSSYSA-N 208.261 1.088 0 40 BDAB CCCC(C)(C)NC(=O)[C@H]1CC(=O)N(CC)C1 65403713 SGPYKCHQSIRBHU-JTQLQIEISA-N 240.347 1.550 0 40 BDAB O=C(Nc1ccccc1-n1cncn1)C1CC1 28024122 SJVZTDXQYGODMZ-UHFFFAOYSA-N 228.255 1.616 0 40 BDAB Cn1ncc(Br)c1CC(F)F 953061425 WVEUFPQFJWWFPB-UHFFFAOYSA-N 225.036 1.990 0 40 BDAB Fc1ccc(C[C@H]2CNCCOC2)cc1 71511549 YXLGMDDSFNQHNR-NSHDSACASA-N 209.264 1.604 0 40 BDAB Cc1csc(S[C@@H](C)C(N)=O)n1 5101505 NXQBSWRBBKYYOM-YFKPBYRVSA-N 202.304 1.417 0 40 BDAB C[C@H]1CN(C(=O)c2cnsn2)CC(C)(C)O1 49179849 SGSVNHYHPXGDNB-ZETCQYMHSA-N 241.316 1.178 0 40 BDAB C[C@@H]1CNCCN(Cc2ccccc2)C1 49661283 DELQSIXFTFPJOQ-GFCCVEGCSA-N 204.317 1.728 0 40 BDAB in-vitro CC(C)OCCCC(=O)N[C@H]1CCC[C@H]1O 96010574 VIBDAKBIUOXGEG-WDEREUQCSA-N 229.320 1.221 0 40 BDAB NC(=O)CSc1nc(-c2cccs2)n[nH]1 6473128 SRPATZGMIVGNCJ-UHFFFAOYSA-N 240.313 1.111 0 40 BDAB O=S(=O)(c1ccc(F)c(F)c1)C(F)F 604221576 KPMSWQWWDAWOCY-UHFFFAOYSA-N 228.166 1.961 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@H]2CO)cc1 3100389 OPROHGJHWPWBHY-ZDUSSCGKSA-N 233.311 1.982 0 40 BDAB CCOC(=O)Cn1c(-c2ccccc2)noc1=O 5459107 YEEJICABPWSIRZ-UHFFFAOYSA-N 248.238 1.066 0 40 BDAB CCCNC(=S)Nc1n[nH]c(SC)n1 19015435 OCBZBVSDXWCACM-UHFFFAOYSA-N 231.350 1.223 0 40 BDAB CC(C)n1cc(CNC[C@H]2CCCO2)cn1 163970194 SLEUZDDZPIVMAL-GFCCVEGCSA-N 223.320 1.733 0 40 BDAB COc1ccc(F)cc1CN1CCC(N)CC1 36754803 MHJCEGLFOVRXNP-UHFFFAOYSA-N 238.306 1.757 0 40 BDAB C[C@@H](N)CN1CCN(c2ccccc2)CC1 19277867 LCLHNYGLGZONQC-GFCCVEGCSA-N 219.332 1.156 0 40 BDAB CC1(C)[C@@H](C(=O)O)CC(=O)N1c1ccccc1 259337316 SBNAQLWHNUCRAH-SNVBAGLBSA-N 233.267 1.903 0 40 BDAB COc1ccnc(Nc2ccc(N(C)C)nc2)n1 23619031 IRDDMJLRNBIFLD-UHFFFAOYSA-N 245.286 1.690 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1O)c1cccc(F)c1 6321583 AOCOGSOKPSLRBO-MNOVXSKESA-N 223.247 1.469 0 40 BDAB c1cc(CN2CCOC3(CCCC3)C2)no1 89885170 NWKDMHMLZUNTNV-UHFFFAOYSA-N 222.288 1.820 0 40 BDAB CC1=NN2C(=NC(=O)C1)Nc1ccccc12 500884 CYBQAJDNZNMAAR-UHFFFAOYSA-N 214.228 1.581 0 40 BDAB COc1cc(N[C@H]2CC[C@@H]2O)ccc1F 585299007 YWKYLWSWQCBNNY-UWVGGRQHSA-N 211.236 1.770 0 40 BDAB Cn1ccnc(O[C@@H]2CCc3ccccc32)c1=O 585651909 IUXYVGOMFRXSEI-GFCCVEGCSA-N 242.278 1.847 0 40 BDAB COc1ccc(N)cc1C(=O)NC1CC1 20156049 IGQRHLQLXVUFRZ-UHFFFAOYSA-N 206.245 1.170 0 40 BDAB Cc1cccc(OCCNC(=O)NC2CC2)c1 30985627 DEWMGUHAZKYQRC-UHFFFAOYSA-N 234.299 1.835 0 40 BDAB c1cc2nnnn2nc1NCCC1CCCCC1 40511167 QCIQOBPGOQTLOF-UHFFFAOYSA-N 246.318 1.902 0 40 BDAB COC(=O)[C@H](C)NC(=O)NC1CCCCC1 545258 FYNMUXXVCHIBHJ-QMMMGPOBSA-N 228.292 1.180 0 40 BDAB Cc1cc(NC(=O)CCN2CCCCC2)no1 141003 JVODXQHGQFGHDW-UHFFFAOYSA-N 237.303 1.798 0 40 BDAB C[C@H](Sc1ncc[nH]1)C(=O)NC1CC1 78995340 HTTRPXWEBCSDAV-LURJTMIESA-N 211.290 1.169 0 40 BDAB CCC[C@]1(c2ccsc2)NC(=O)NC1=O 1701412 CHVNKXWWVIMRJQ-SNVBAGLBSA-N 224.285 1.583 0 40 BDAB Cc1nn(C)cc1C(=O)N[C@H](C)[C@H]1CCCO1 2779120 HAVOIFCYXBSSRI-MWLCHTKSSA-N 237.303 1.026 0 40 BDAB Cc1cccc(C)c1Nc1nncc(O)n1 4225116 VLCZSQWJMSWHOJ-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB C[C@@H](Cc1ccccc1)[n+]1cc(NC(N)=O)on1 4326651 RDTQBQATWBKACY-VIFPVBQESA-O 247.278 1.256 0 40 BDAB N[C@H]1CCN(Cc2cccc(Cl)c2)C1 22942111 DAGJQTBLZQBFNI-NSHDSACASA-N 210.708 1.873 0 40 BDAB O=C(NC[C@@H]1CCOC1)Nc1cccnc1 42309477 VAKMWUDBFPUXME-VIFPVBQESA-N 221.260 1.240 0 40 BDAB Cc1ccc(C(=O)NC[C@@H](C)N2CCCC2)o1 42503104 YZDSMKWXCMMDNL-SNVBAGLBSA-N 236.315 1.802 0 40 BDAB C[C@H]1C[C@@H]1CNC(=O)Cc1cn2ccsc2n1 43115093 NOBGANFJQXNECK-DTWKUNHWSA-N 249.339 1.711 0 40 BDAB COc1ccc(NC(=O)c2cnc(C)cn2)cn1 12534772 SCIKZWUNWJNVRQ-UHFFFAOYSA-N 244.254 1.441 0 40 BDAB CCOC(=O)CC(F)(F)Br 57219081 TUEMOTWJONNCFM-UHFFFAOYSA-N 217.009 1.927 0 40 BDAB in-vitro COC(=O)c1ccc2c(c1)NC(=O)CCN2 57219126 UHEOWHQPWJQSBO-UHFFFAOYSA-N 220.228 1.227 0 40 BDAB CCNC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 26475225 QUIJHCRXBYRZML-BBBLOLIVSA-N 240.303 1.434 0 40 BDAB CCOC(=O)c1cccnc1NC[C@@H](C)O 35606742 VFMNBSZYLFHVOK-MRVPVSSYSA-N 224.260 1.051 0 40 BDAB C[C@H]1COCCN1C(=O)C[C@@H](N)c1ccccc1 35776557 JZBDSRKPLBFWNK-WCQYABFASA-N 248.326 1.324 0 40 BDAB CC(C)N(C)CC(=O)NCCc1ccsc1 58023280 VCXHZHMRKBYOLV-UHFFFAOYSA-N 240.372 1.747 0 40 BDAB Cn1ccnc1CCNC(=O)Nc1ccncc1 58049846 QDAJMHKVRJNYDW-UHFFFAOYSA-N 245.286 1.179 0 40 BDAB CCc1nc(N(C)C)c2c(n1)c(C)nn2CC 57355570 FWHUPRPNPTVNOD-UHFFFAOYSA-N 233.319 1.783 0 40 BDAB CCOCC(=O)Nc1ncc(C)s1 58278043 ZNUXKIGLJVZWEM-UHFFFAOYSA-N 200.263 1.427 0 40 BDAB COC(=O)[C@@]12C[C@@H]3CC[C@]1(C)[C@@]3(C)CN2 100920920 NGOQSYCFYKWLPP-IXLVHKGHSA-N 209.289 1.328 0 40 BDAB CCCn1c(=O)n(CCC(N)=O)c2ccccc21 58421889 NRNSDZRCUHIOIZ-UHFFFAOYSA-N 247.298 1.088 0 40 BDAB Nc1nc(NCCO)cc(-c2cccs2)n1 28363073 PSVGHGHVBRZNKQ-UHFFFAOYSA-N 236.300 1.192 0 40 BDAB C[C@@H]1CCC[C@H]2CCCN(CCOCCO)[C@@H]21 95399794 DIQSSKRPKSIJJD-HZSPNIEDSA-N 241.375 1.896 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1cc(C)cc(C)c1 11410191 CAJRHPNNSVEEJM-LLVKDONJSA-N 248.326 1.558 0 40 BDAB c1ccc2c(c1)ncn2Cc1nnnn1C1CC1 29358569 GLBPVOLWQKAVMM-UHFFFAOYSA-N 240.270 1.406 0 40 BDAB NC(=O)Cc1ccccc1NC(=O)C1CCC1 46076499 JHXSCONVOPYONO-UHFFFAOYSA-N 232.283 1.453 0 40 BDAB CC(C)[C@H](N)C(=O)N1CCc2ccccc21 11958557 VLCCDHGPPGZONP-LBPRGKRZSA-N 218.300 1.559 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2ccc(C)c(C)c2)C1 71143311 QPUCMQWMTSRIBV-ZDUSSCGKSA-N 246.354 1.985 0 40 BDAB CCc1n[nH]c(S[C@H](C(=O)OC)C(C)C)n1 65554003 JRRASGSHCCSMON-QMMMGPOBSA-N 243.332 1.657 0 40 BDAB CC(=O)COC(=O)c1cc2ccccc2[nH]1 5531705 JKPUXLOBKOQOIW-UHFFFAOYSA-N 217.224 1.914 0 40 BDAB C1CC[C@H](CCOC[C@H]2CCCO2)NC1 14632322 POLNDYKRIKKWTI-VXGBXAGGSA-N 213.321 1.714 0 40 BDAB in-vitro Cn1c(CNC(=O)c2ccco2)n[nH]c1=S 6861539 UNKFAMJLLGSHTQ-UHFFFAOYSA-N 238.272 1.001 0 40 BDAB COc1cccc(CN2CC(n3ccnn3)C2)c1 96000044 XKWGSLDNOVGGKY-UHFFFAOYSA-N 244.298 1.344 0 40 BDAB CNS(=O)(=O)/C=C/c1ccc(Cl)cc1 7374495 FXSCJMXVFQCVCY-VOTSOKGWSA-N 231.704 1.860 0 40 BDAB CNS(=O)(=O)c1ccc(F)c(F)c1F 7374462 FDDDMDQSJJADPH-UHFFFAOYSA-N 225.191 1.012 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@]2(N)C1 91305073 FZURJTVFRKRXMA-LDYMZIIASA-N 212.293 1.345 0 40 BDAB O=C(O)c1ccc(NN=C2CCOCC2)cc1 70037266 TUSDKBXNIAUIOK-UHFFFAOYSA-N 234.255 1.963 0 40 BDAB C[C@H](c1ccccc1F)[S@@](=O)CCO 97046668 DTOHWZTUGKGUKF-XLKFXECMSA-N 216.277 1.628 0 40 BDAB CC(C)(C)CC(=O)Nc1nnc2n1CCS2 4376080 DNEZDNXBUMTYIG-UHFFFAOYSA-N 240.332 1.759 0 40 BDAB CN1C(=O)[C@@H](CCCO)Cc2ccccc21 64874323 FRXWJEVYBYPDNN-NSHDSACASA-N 219.284 1.594 0 40 BDAB C[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C 39151475 BCTTWADLQPDUFB-IUCAKERBSA-N 245.319 1.739 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@H]2CCC[C@H]21 1554770600 JOCXFHAYSWYBDR-DTWKUNHWSA-N 225.288 1.975 0 40 BDAB c1cc([C@@H]2CNCCO2)ncc1N1CCCC1 72386374 IHIYWNRMJRKXHH-ZDUSSCGKSA-N 233.315 1.343 0 40 BDAB CC/C=C(\C)C(=O)N1CCC[C@@H]([C@@H](C)N)C1 216614244 HYDQSJYUQCVBSG-QEFZOKHDSA-N 224.348 1.929 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([C@H](N)C(=O)O)C2 72210457 WALVRSLOXOEXQZ-ARHDFHRDSA-N 211.305 1.861 0 40 BDAB C[C@H]1Cc2cccc3cc(CO)c(=O)n1c23 36625064 KSHQFRSHZMLCON-QMMMGPOBSA-N 215.252 1.611 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCN(C2CCCC2)CC1 32787944 YLBBUPRUEKPQMR-YPMHNXCESA-N 236.359 1.729 0 40 BDAB COc1cccc2c1OC[C@@H]2CC(=O)O 32190096 YBXAMIJYESDTBM-ZETCQYMHSA-N 208.213 1.646 0 40 BDAB O=C(OCCC1CCNCC1)C1CCC1 42769273 UKCASSQTTNJQIO-UHFFFAOYSA-N 211.305 1.719 0 40 BDAB CCOC(=O)c1cc(N)ncc1Br 85221211 FNSPCNYWTZSYEH-UHFFFAOYSA-N 245.076 1.603 0 40 BDAB CCOc1ccc(C[C@H](OC)C(=O)O)cc1 225108474 UIKUNOGCPPBXDF-NSHDSACASA-N 224.256 1.727 0 40 BDAB CCCn1nnc(C(=O)O)c1Br 225767067 RFASYEDDCOVLOT-UHFFFAOYSA-N 234.053 1.149 0 40 BDAB O=C(CC1OCCO1)c1ccc(F)c(F)c1 85652227 NHMYRVLBXXVAEW-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB CC(=O)Nc1cc(C)c2nc(NN)sc2c1 226308926 NBKVCILWSZKHCF-UHFFFAOYSA-N 236.300 1.849 0 40 BDAB COC(=O)c1ccc(C(=O)c2ccnn2C)o1 85392400 MOXIRZRCFRRDFB-UHFFFAOYSA-N 234.211 1.031 0 40 BDAB CCOCC1(C(N)=S)CCOCC1 85390596 ZZONOPOUUZSUMU-UHFFFAOYSA-N 203.307 1.106 0 40 BDAB O=C(O)CN1CCC[C@H]1c1ccccc1 95348649 RCUMCGLCTHXIEP-NSHDSACASA-N 205.257 1.908 0 40 BDAB COCCOCc1noc(C2CCOCC2)n1 330920370 ZMPYKQSMVNFPFM-UHFFFAOYSA-N 242.275 1.127 0 40 BDAB COC(=O)NC[C@@H](OC)c1cccc(F)c1 96387884 ZYFBEHVKUAYWQX-SNVBAGLBSA-N 227.235 1.869 0 40 BDAB C=CC(=O)N1CC2(CCN(C(C)C)C2)C1 96070809 DURPXMLBYNIYQX-UHFFFAOYSA-N 208.305 1.115 0 40 BDAB O=C(Nc1ccc(O)cc1)Nc1cccnn1 97104788 XYIAOHKVGGUKDA-UHFFFAOYSA-N 230.227 1.826 0 40 BDAB CO[C@H]1CN(Cc2ccco2)Cc2ccnn2C1 247830423 HLHPYJGJBGTTLB-ZDUSSCGKSA-N 247.298 1.507 0 40 BDAB CN1CCC[C@H](Cc2cnc(N(C)C)cn2)CC1 257340009 ZECWQTULPRZXJP-LBPRGKRZSA-N 248.374 1.817 0 40 BDAB Cc1ncncc1C(=O)NCC(F)(F)F 298756148 YJVUVDVBCGJGKF-UHFFFAOYSA-N 219.166 1.077 0 40 BDAB Cc1ccc2c(c1)NC[C@@H](CC[C@H](N)C(=O)O)C2 256053535 RVIKUJXOZFLGIB-JQWIXIFHSA-N 248.326 1.771 0 40 BDAB CCn1nc(C)c(CNCCCOC)c1F 256054103 UYIVJKIYMGTXSR-UHFFFAOYSA-N 229.299 1.477 0 40 BDAB O=C(O)Cc1ccccc1N1CCCC1 20440434 ZPEJYWXWFCHLRH-UHFFFAOYSA-N 205.257 1.914 0 40 BDAB O=S(=O)(NCc1ccccc1F)C1CC1 44444362 SOESKYRLCDXJKP-UHFFFAOYSA-N 229.276 1.408 0 40 BDAB NC(=O)c1cccc(OC(F)(F)F)c1F 36533744 HDTFTQVNABBNIA-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB COCCCOCC[C@@H]1CCCCN1 37747446 IRWWBLRTGPMPTJ-NSHDSACASA-N 201.310 1.572 0 40 BDAB in-vitro CCC(CC)(CC)CNC(=O)NCCO 95413283 LKORWHINDIAAIB-UHFFFAOYSA-N 216.325 1.494 0 40 BDAB O=C(O)C1CCC(OC[C@@H]2CCCO2)CC1 98210157 OWKNDBBRCOQJBA-ILDUYXDCSA-N 228.288 1.825 0 40 BDAB in-vitro CCN(C)Cc1csc(COC)n1 95962565 OWNDSHRRZTYRHX-UHFFFAOYSA-N 200.307 1.741 0 40 BDAB Cc1ccc(CN2C[C@@H]3C[C@]3(N)C2)cc1C 96082177 QUTUEZLUADMCHH-KBPBESRZSA-N 216.328 1.836 0 40 BDAB Cc1ccccc1C[C@H](C)NCc1ncnn1C 96478852 HHWDVZTYFUGVQF-LBPRGKRZSA-N 244.342 1.844 0 40 BDAB FC1(F)CCN(c2ncnc3[nH]cnc23)CC1 795274830 VCCVPWVAJMJCLL-UHFFFAOYSA-N 239.229 1.588 0 40 BDAB c1cc(-c2n[nH]c([C@H]3CCCN3)n2)ccn1 12114037 NNOPUXKJLMFDAQ-SECBINFHSA-N 215.260 1.291 0 40 BDAB CC(C)C(=O)NC[C@@H]1COc2ccccc2O1 13011541 RZNVSMANLJIXSE-SNVBAGLBSA-N 235.283 1.599 0 40 BDAB CC(=O)O[C@H]1CCCC[C@H]1OC(C)=O 14950506 NSTPWRQTPXJRSP-AOOOYVTPSA-N 200.234 1.424 0 40 BDAB CCOC(=O)[C@@H](CN)c1ccc2c(c1)OCO2 2511923 WMEYUYSOUHYOPL-VIFPVBQESA-N 237.255 1.021 0 40 BDAB Cc1ccc(OCC(=O)N2CCC2)cc1C 32721238 JWIVCUISHCNLOR-UHFFFAOYSA-N 219.284 1.915 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@@H]1CO1)C2=O 2288960 KIVKQIXHQQYGNI-KKFJDGPESA-N 237.299 1.197 0 40 BDAB Cc1oncc1CN(C)[C@H]1COC[C@@H]1F 585296510 ATCQMFDXBDQGBO-UWVGGRQHSA-N 214.240 1.152 0 40 BDAB Cc1ccc(CC(=O)N2CC[C@H](N)C2)cc1 50228302 CUOLHIQNQXSGJA-LBPRGKRZSA-N 218.300 1.097 0 40 BDAB COc1ccc(-c2noc(CC(=O)O)n2)cc1 20269094 UVXCILZQOWDSRU-UHFFFAOYSA-N 234.211 1.372 0 40 BDAB Nc1nc2nccc(-c3ccccc3)n2n1 198696 YCKDOGJBRBLDIE-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB Cc1cccc(Nc2cc(=O)n(C)c(=O)n2C)c1 262547 PSCNIABDOGCPGS-UHFFFAOYSA-N 245.282 1.136 0 40 BDAB Cc1cccc(NC(=O)c2ccc[nH]c2=O)n1 21894405 NTNMJFURFJAQGO-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB NCCCc1nc(Cc2cccs2)no1 21949107 DKJNBFFHQDZYGT-UHFFFAOYSA-N 223.301 1.613 0 40 BDAB CC1(C)C[C@H](C(=O)O)[C@@H](CCC(=O)O)CO1 518624 FJFJDSUKLADSJK-YUMQZZPRSA-N 230.260 1.367 0 40 BDAB biogenic CC(=O)OC[C@H]1CO[C@@](C)(c2ccccc2)O1 1628435 WQVXJESXYNGBLY-QWHCGFSZSA-N 236.267 1.838 0 40 BDAB Cc1nc(Cc2noc(-c3ccoc3)n2)no1 78593344 NPXFFUXUBUDZOK-UHFFFAOYSA-N 232.199 1.612 0 40 BDAB CS(=O)(=O)N1CC[C@H]1c1ccccc1F 98018493 LOHKRCGRSPIOEX-JTQLQIEISA-N 229.276 1.532 0 40 BDAB Cc1cccc(NC(=O)C(=O)NC(C)C)c1 2994123 CIONWNFELMZJIH-UHFFFAOYSA-N 220.272 1.458 0 40 BDAB CC1=C[C@@]2(C)[C@H](OC1=O)[C@H]1OC(=O)C(C)=C[C@@]12C 4649449 SGWBVFIDGOMQAI-JYILRKAJSA-N 248.278 1.756 0 40 BDAB CNC(=O)c1nnsc1NC(C)(C)C 1416861 FGKBMFYWFCGBMJ-UHFFFAOYSA-N 214.294 1.108 0 40 BDAB Cc1cccc(CN2CCN(CC(=O)O)CC2)c1 35126896 PKAYIYQLIWWTEY-UHFFFAOYSA-N 248.326 1.197 0 40 BDAB O=C(/C=C1\NC(=O)CS1)Nc1ccccc1 104288241 BBDQBDCUDIEPIZ-IZZDOVSWSA-N 234.280 1.330 0 40 BDAB CN(C)CCCNC[C@@H]1CCOC(C)(C)C1 2109129 SLEPVAIBAAAITG-GFCCVEGCSA-N 228.380 1.733 0 40 BDAB biogenic O=C(O)c1cnc(COc2ccccc2)nc1 26505742 KGEPXEXMQLXFHH-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB CCOC(=O)NCC(=O)Nc1ccccc1 36101727 MYUVVDSJXKNBIQ-UHFFFAOYSA-N 222.244 1.371 0 40 BDAB Cc1cccc(/C=C2/SC(=O)NC2=O)n1 113834799 ZBTKXTLCVWQWFQ-VMPITWQZSA-N 220.253 1.714 0 40 BDAB Cc1cc(F)cc2c1ncc1c(=O)n(C)[nH]c12 64874757 KLILHTLYLRAAEV-UHFFFAOYSA-N 231.230 1.862 0 40 BDAB CCNS(=O)(=O)c1ccc2c(c1)CCC2 37022074 XCEYYXLAHBQHCC-UHFFFAOYSA-N 225.313 1.474 0 40 BDAB COc1ccccc1NC(=O)[C@@H]1CCCNC1 19409392 SMFQDHOZSBZMPK-SNVBAGLBSA-N 234.299 1.633 0 40 BDAB CC(C)[C@H]1CCCN1c1ncnc2c1cnn2C 49099724 AVKBHZCOPUDZGB-LLVKDONJSA-N 245.330 1.988 0 40 BDAB CCCCc1ccc(NC(=O)CN)cc1 4201711 KLQUDGNQELJKOV-UHFFFAOYSA-N 206.289 1.926 0 40 BDAB CN1CCC[C@@H](c2cccc(N(C)C)n2)C1 72381282 YONCOEFAOFFNFI-LLVKDONJSA-N 219.332 1.957 0 40 BDAB CCOC(=O)Cc1cn2cc(F)ccc2n1 71570990 FJARUKLKYSWXNR-UHFFFAOYSA-N 222.219 1.579 0 40 BDAB in-vitro COC[C@H](NC(=O)NC1(C)CCC1)C(C)C 95974499 HZULKLJLTKBLTF-JTQLQIEISA-N 228.336 1.899 0 40 BDAB Cc1cnc(NC(=O)CSCCO)s1 409175734 BHQQSCTWONEOMA-UHFFFAOYSA-N 232.330 1.116 0 40 BDAB CNC(=O)[C@]1(CCCc2cccnc2)CCCN1 72344199 FFCSMHAZEKFJSJ-AWEZNQCLSA-N 247.342 1.273 0 40 BDAB CCSc1nc2ccccc2c(=O)n1N 8730462 JWCWNJGOFGBRPC-UHFFFAOYSA-N 221.285 1.222 0 40 BDAB CCCCNC(=O)N[C@H](CCO)C1CC1 71921857 QAVHPOXXLLTJEH-SNVBAGLBSA-N 214.309 1.247 0 40 BDAB Cc1cc(CN2C(=O)CC3(CCCC3)C2=O)on1 9992830 JDDITUKYHVASPN-UHFFFAOYSA-N 248.282 1.802 0 40 BDAB N=C(N)SC[C@H]1CCCN2CCCC[C@@H]12 20459214 XWYJFWSEMHIYBX-ZJUUUORDSA-N 227.377 1.878 0 40 BDAB CN(C)c1cccc(CN(C)[C@H]2CCOC2=O)c1 89922184 WGTHGFASJNFHCJ-ZDUSSCGKSA-N 248.326 1.500 0 40 BDAB CNC(=O)c1cc2cc(C)ccc2oc1=O 60074369 LHMORKQPZTVIRD-UHFFFAOYSA-N 217.224 1.461 0 40 BDAB COC(=O)[C@@]1(C)C(C(C)=O)=Nc2ccccc21 3847668 HHTDBSVRIPBNSM-CYBMUJFWSA-N 231.251 1.792 0 40 BDAB biogenic CCCS(=O)(=O)c1nc(C)sc1C(=O)O 218307669 QKWCKPVPDZWFQB-UHFFFAOYSA-N 249.313 1.333 0 40 BDAB COC(CNC(=N)c1ccccc1)OC 34061740 PAPDXEKAQXYXCO-UHFFFAOYSA-N 208.261 1.220 0 40 BDAB Nc1ccc(Sc2nncn2N)c(Cl)c1 70462312 JXBGAVIGCHRMMH-UHFFFAOYSA-N 241.707 1.379 0 40 BDAB O=C(c1ccccc1F)N1CCC[C@H](O)C1 35106914 NSYNLOSNXLQZCE-VIFPVBQESA-N 223.247 1.423 0 40 BDAB Nc1cccnc1N1CCCC[C@H]1CO 48857564 JBHCUPGXQVCVBP-VIFPVBQESA-N 207.277 1.015 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)NCC1(CO)CC1 49461789 RFLZKERBUQDDGI-NSHDSACASA-N 249.310 1.343 0 40 BDAB CCOC(=O)c1cccc(-n2cnnc2)c1C 70461702 BWKAUYVMLJDTGH-UHFFFAOYSA-N 231.255 1.752 0 40 BDAB CCNC(=O)c1ccc(OC)c(COC)c1 224392937 SILQZPPTQWWFGQ-UHFFFAOYSA-N 223.272 1.591 0 40 BDAB Cc1cc(F)c2nc(C(=O)O)ccc2c1N 85399946 VGHBJUFDRNIVLR-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB COc1ccc(-n2cccc(C(=O)O)c2=O)cc1 49832077 HHGGZTNBLNVXSS-UHFFFAOYSA-N 245.234 1.544 0 40 BDAB COC(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1 82258540 DLYGSVSDSWDHQI-LLVKDONJSA-N 248.282 1.107 0 40 BDAB CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 41392700 RMIUXTCEJDDMHE-GFCCVEGCSA-N 239.340 1.306 0 40 BDAB COCC(=O)c1cc(F)cc(F)c1OC 43504787 QLTNPYYFSAOWLQ-UHFFFAOYSA-N 216.183 1.803 0 40 BDAB CC(C)(C(=O)O)c1ccc(CCO)cc1 40443070 CHSAZBMOBSHGFV-UHFFFAOYSA-N 208.257 1.584 0 40 BDAB c1csc(-c2cc(N3CCNCC3)ncn2)c1 82553122 CFLKVTYJMVAXEF-UHFFFAOYSA-N 246.339 1.615 0 40 BDAB CCc1cc([C@@H]2CNC(=O)C2)ccc1N 199778097 RVWVPNKEGKEZHY-JTQLQIEISA-N 204.273 1.435 0 40 BDAB COc1ncc(C)cc1NC(=O)c1cc[nH]n1 96445026 QPUYIAAVSMAOKM-UHFFFAOYSA-N 232.243 1.374 0 40 BDAB COCCn1c(C)c(C(C)=O)c(C)c1C(=O)O 96516044 RJUCWJJZGYEOJX-UHFFFAOYSA-N 239.271 1.652 0 40 BDAB c1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CC2)nc1 96184839 DNRDYYAXOYXYKL-OLZOCXBDSA-N 244.342 1.540 0 40 BDAB CC(C)(C)OC(=O)N1CC2=C(CNC2)C1 96300826 OXUPNVQFTWUSGY-UHFFFAOYSA-N 210.277 1.137 0 40 BDAB in-vitro CCc1ccc(CN2CC[C@@H]3NC(=O)CC[C@@H]32)o1 96186175 USPIDYUEZWGMPH-STQMWFEESA-N 248.326 1.695 0 40 BDAB FCCn1nccc1CNCc1ccco1 256051202 IDJJPCKHQOKSNH-UHFFFAOYSA-N 223.251 1.735 0 40 BDAB CCCn1nc(C)cc1CNC[C@H]1CCCO1 256052754 ONFSKPTYQUKULD-CYBMUJFWSA-N 237.347 1.870 0 40 BDAB Cc1ncc(C(=O)N[C@H]2CC23CCOCC3)n1C 909035078 NWMHSPBLYNBNPS-NSHDSACASA-N 249.314 1.027 0 40 BDAB Cc1c[nH]c(-c2cc([C@H]3CCNC3)nc(C)n2)n1 585178836 KVVAFHOIKKRAJU-JTQLQIEISA-N 243.314 1.560 0 40 BDAB Cn1c(S)nc2cc(F)c(F)cc2c1=O 160266563 DEWSSXWSFDZVET-UHFFFAOYSA-N 228.223 1.500 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@H](N)CCO2)C1 953073332 QQWONHODRBYMRK-SECBINFHSA-N 242.319 1.114 0 40 BDAB COc1ccccc1CC[C@@H](N)C(=O)O 57938914 XHMOJLCCRFYKKC-SECBINFHSA-N 209.245 1.040 0 40 BDAB CON(C)C(=O)c1cnc(-c2ccccc2)nc1 49423305 PASMCXZXJFACSI-UHFFFAOYSA-N 243.266 1.777 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)O1 1535322203 AAPMTPGNGTYAGH-ZCFIWIBFSA-N 217.221 1.012 0 40 BDAB COC(=O)Cc1ccc2cnccc2c1 82783898 XMIPNAMRAOLZPL-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB in-vitro Cc1noc(CN2C[C@@H](C)C[C@@H](C)C2)n1 40489565 NUKMPXYUTGEZSZ-DTORHVGOSA-N 209.293 1.856 0 40 BDAB Cc1cc(NC2(CCO)CCC2)n2ncnc2n1 95943715 OMZNADRTFYKPMK-UHFFFAOYSA-N 247.302 1.150 0 40 BDAB CSCC[C@@H](CO)Nc1cccc(C)n1 97163374 NPHHXPIGBVMZGP-JTQLQIEISA-N 226.345 1.916 0 40 BDAB C[C@H]1CCCN(C(=O)c2cccc(O)c2)[C@@H]1CO 97236832 KUVWOKLGSLETIB-GXFFZTMASA-N 249.310 1.625 0 40 BDAB CC(C)(C)c1cc(N[C@@H]2COC[C@@H]2O)on1 952852846 YIJIGPRWZPQKNM-SFYZADRCSA-N 226.276 1.144 0 40 BDAB CCN1C(=O)C[C@H](Nc2cccc(C)c2)C1=O 12537262 UYKIEZMQMSZYRT-NSHDSACASA-N 232.283 1.554 0 40 BDAB C[C@@H](NN)c1cccc(Br)c1 19268655 DKXRRAKWDXKTNI-ZCFIWIBFSA-N 215.094 1.973 0 40 BDAB N[C@@H](CN1CCCC1)c1ccc(F)cc1 19821258 YQZODDBPSPWKIQ-LBPRGKRZSA-N 208.280 1.921 0 40 BDAB Cc1ncc(C(=O)NCC(C)C)c(C)n1 19936902 SINGBHLFDZDOBO-UHFFFAOYSA-N 207.277 1.479 0 40 BDAB COC(=O)/C=C1/C(=O)OC(C)(C)C1(C)C 5493191 JLVBEGQDNMFXDX-SREVYHEPSA-N 212.245 1.447 0 40 BDAB CCOC(=O)c1ccc2ccccc2[n+]1C 1723447 SSSYIPYLYSREAD-UHFFFAOYSA-N 216.260 1.841 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C(=O)O)[C@@H]2C1 250580265 AKVVYXLGIYZXKV-HLTSFMKQSA-N 241.287 1.574 0 40 BDAB CN(C)c1ccc([C@H]2C[C@H]2C(=O)O)cc1 32010446 MQUZAKABMZMHAH-GHMZBOCLSA-N 205.257 1.941 0 40 BDAB in-vitro Cc1cc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n[nH]1 102584246 YGVMJZIRNDXQDC-IUCAKERBSA-N 231.255 1.174 0 40 BDAB Cc1cccc(N2CCC[C@@H]([C@H](C)O)C2)n1 253370785 WCSGBYJOVHXAQY-NWDGAFQWSA-N 220.316 1.987 0 40 BDAB O=Cc1ccc2c(ccn2CC(=O)O)c1 20494327 QNVVKMWQZKBGIK-UHFFFAOYSA-N 203.197 1.538 0 40 BDAB biogenic CCCNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4795512 RHFHIRIZGUBNHQ-KATARQTJSA-N 223.272 1.036 0 40 BDAB Cc1noc(C)c1CNC1CCC(O)CC1 20253001 JWVQJDCSSSBVNW-UHFFFAOYSA-N 224.304 1.685 0 40 BDAB Cc1nc(C)n(-c2ccc(C=O)cc2)n1 41062840 YVOZRAZVAAKGRC-UHFFFAOYSA-N 201.229 1.697 0 40 BDAB O=C(NCc1ccncc1)c1cc(C2CC2)[nH]n1 41452536 IYSFIIRAYAHVKE-UHFFFAOYSA-N 242.282 1.612 0 40 BDAB CC(=O)Nc1nnc([C@@H]2CCCO2)s1 149439 SPCBWMYJPQMMOL-LURJTMIESA-N 213.262 1.348 0 40 BDAB Cc1cc[n+](C[C@@H](O)COc2ccccc2)cc1 297627 DMLKFJMLGOJPRZ-CQSZACIVSA-N 244.314 1.722 0 40 BDAB OC[C@@]1(c2ccccc2)CCCNCC1 1593280 RICGNGUTQWPGLV-CYBMUJFWSA-N 205.301 1.690 0 40 BDAB C[C@]12CCc3ccccc3C1=NNC(=O)C2 1626604 XXPJSJVCOUWWCD-CYBMUJFWSA-N 214.268 1.863 0 40 BDAB Cc1ccc(CC[n+]2cc(O)on2)cc1 1698531 OIZVDHNQORSOPP-UHFFFAOYSA-O 205.237 1.219 0 40 BDAB O[C@@]12CCCC[C@H]1C[n+]1ccccc1C2 1704544 IXSIAVPKHQVMHL-WCQYABFASA-N 204.293 1.452 0 40 BDAB CC(=O)N(CC(=O)N(C)C)c1ccccc1 2038443 KEVKBVWYVMVEBG-UHFFFAOYSA-N 220.272 1.128 0 40 BDAB in-man Nc1ccc(S(=O)(=O)C[C@@H]2CCOC2)cc1 42193382 XRWJBYLNQKHWLP-SECBINFHSA-N 241.312 1.079 0 40 BDAB in-vitro CCCCNC(=S)N1CCN(CC)CC1 4216688 ZEVDWNPEHIJDCR-UHFFFAOYSA-N 229.393 1.299 0 40 BDAB CC(C)N(C)CCNC(=O)c1ccc(F)cc1 54131699 CKWGGLAGZKYMKF-UHFFFAOYSA-N 238.306 1.896 0 40 BDAB O=C(Cc1cccnc1)NC1(CO)CCCC1 54291414 SLKVWXFSZDGQBX-UHFFFAOYSA-N 234.299 1.045 0 40 BDAB CNC[C@@H](O)COc1cccc2ccccc12 4752135 HMWQSDBOCWOADU-GFCCVEGCSA-N 231.295 1.799 0 40 BDAB NC[C@H]1CC[C@H](C(=O)NCc2cccnc2)CC1 100209555 YVSCXIVQCHQOEM-BJHJDKERSA-N 247.342 1.463 0 40 BDAB CCOC(=O)[C@@]12CC[C@](C)([C@H](O)[C@@H]1O)C2(C)C 103707934 JXVPXLUKVOOAKQ-OTMMVIPVSA-N 242.315 1.098 0 40 BDAB CCN(CC)C(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 103916344 PCZAZFDPMYGWHQ-DAWVFNFOSA-N 237.299 1.052 0 40 BDAB O=C(O)[C@H]1[C@@H]2CC[C@H](C2)[C@H]1C(=O)S 104808455 PDSKMLNYBSZYBN-MVIOUDGNSA-N 200.259 1.190 0 40 BDAB CC(C)CNC(=O)[C@H](C)N1CCSCC1 47992513 IJKKEZUIHZKNPK-JTQLQIEISA-N 230.377 1.196 0 40 BDAB O=c1[nH]cnc2sc3c(c12)CCOC3 1661832 YGTOWESQZGWBAZ-UHFFFAOYSA-N 208.242 1.057 0 40 BDAB Cc1ccc(O[C@@H]2C[C@H]3CNCCN3C2)cc1 107243944 HBGDTJGRCMSULY-GXTWGEPZSA-N 232.327 1.420 0 40 BDAB O=[n+]1c2c(n(O)c3ccccc31)CCC2 100564725 HZUHGLXISAERQK-UHFFFAOYSA-N 203.221 1.282 0 40 BDAB CC(C)N(CCN)[C@H]1CC[C@H](N(C)C)CC1 100178518 YZOSLDGVSJWQGO-BETUJISGSA-N 227.396 1.528 0 40 BDAB CCOC(=O)[C@@H](Oc1ccc(C)cc1)C(C)=O 100219083 NERWVRLQEALOCH-LBPRGKRZSA-N 236.267 1.895 0 40 BDAB O=C([C@@H]1CCCN1)N1CCC[C@@H]1c1cccnc1 36136126 UUVCFGNAOUPLMA-QWHCGFSZSA-N 245.326 1.497 0 40 BDAB CN(C)Cc1ccc(C(=O)N2CCCC2)cc1 58393724 WUEPFUZEYGOKJF-UHFFFAOYSA-N 232.327 1.984 0 40 BDAB Cc1ccc2c(c1)S(=O)(=O)N=C(O)N2 21989597 ZZPWPCXHSCJIEN-UHFFFAOYSA-N 212.230 1.023 0 40 BDAB O=C(CC(F)(F)F)NCCCn1cccn1 45935532 UJFAILQATPVMRO-UHFFFAOYSA-N 235.209 1.342 0 40 BDAB OC[C@H](NCC(F)(F)F)c1ccsc1 38111723 DVSNKVCPDZEJJI-ZETCQYMHSA-N 225.235 1.933 0 40 BDAB N[C@@H]1CC[C@H](CN2CCC(F)(F)C2)C1 306220338 HTUKXLQEYOWJFK-DTWKUNHWSA-N 204.264 1.455 0 40 BDAB CC(C)CNC(=O)[C@@H]1CC(=O)Nc2ccccc21 12976151 SXKWAORTHNPVMG-LLVKDONJSA-N 246.310 1.885 0 40 BDAB CN(C)C(=O)c1ccc(Cn2ccnc2)cc1 38832652 UIVCEJBEGZJNLO-UHFFFAOYSA-N 229.283 1.633 0 40 BDAB CCCNC(=O)N[C@@H](C)c1cccnc1 13331937 TVCDPEKDTVOSJZ-VIFPVBQESA-N 207.277 1.852 0 40 BDAB CC(C)c1nnc(NC(=O)[C@H]2CCOC2)s1 49341399 UDAZOHXKFXHNJI-ZETCQYMHSA-N 241.316 1.637 0 40 BDAB CN(C)[C@H](CN)c1cc(F)c(F)c(F)c1 62709500 NPNGPGZRSJFXEA-SECBINFHSA-N 218.222 1.665 0 40 BDAB O=C(NC1=NCCS1)c1cn2ccccc2n1 65565145 VMOKJGKICKHAMA-UHFFFAOYSA-N 246.295 1.167 0 40 BDAB CN(C)NC(=S)Nc1ccc(F)cc1 4685188 DIDIGYFFOMVCCL-UHFFFAOYSA-N 213.281 1.589 0 40 BDAB Cc1nn2c(-c3ccco3)nnc2s1 6668735 NIJVPAOMBJTJCE-UHFFFAOYSA-N 206.230 1.754 0 40 BDAB COC(=O)c1ccc2[nH]nc(C=O)c2c1 16677991 ASNIOVVZBFNGJZ-UHFFFAOYSA-N 204.185 1.162 0 40 BDAB in-vitro C[C@@H](Nc1ccc2nccn2n1)[C@H]1CCCO1 91427397 STMYSDOLCWMUSV-NXEZZACHSA-N 232.287 1.709 0 40 BDAB CCN1C(=O)N[C@](CC)(c2ccccc2)C1=O 8428781 VJXUCYQHEOPTFL-CYBMUJFWSA-N 232.283 1.864 0 40 BDAB C[C@H]1CN(c2ccc3nccnc3n2)C[C@@H](C)N1 94725904 VPRUQLZDDSLCAO-AOOOYVTPSA-N 243.314 1.211 0 40 BDAB CCc1cc(N2CC(O)(CC)C2)nc(C)n1 84359079 BNXOHJGXCOACNC-UHFFFAOYSA-N 221.304 1.309 0 40 BDAB COC(=O)c1cc([C@@H](N)CO)ccc1Cl 301055083 UYEPCBNVDUGPTQ-VIFPVBQESA-N 229.663 1.119 0 40 BDAB COCCn1cccc(Br)c1=O 97910682 DEQOIVSGAGJLOV-UHFFFAOYSA-N 232.077 1.257 0 40 BDAB CC(=O)N[C@H](Cc1ccccc1)CN(C)C(C)=O 75140399 XOOIDNSLMPIBLS-CQSZACIVSA-N 248.326 1.212 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1ccc2c(c1)CCO2 69272662 VXWFOLIHGLQXLJ-QWRGUYRKSA-N 233.267 1.009 0 40 BDAB CC(C)(C(=O)O)S(=O)(=O)N1CCCCCC1 62702121 FBWGITIIMLBGCA-UHFFFAOYSA-N 249.332 1.055 0 40 BDAB Cc1cc(C)n(C(F)(F)C(F)(F)C(=O)O)n1 70450793 BSZBJGXNBNWZQA-UHFFFAOYSA-N 240.156 1.769 0 40 BDAB CNC(=O)C1CCN(c2ccccc2N)CC1 36132234 CSRRWHKYKRYYTK-UHFFFAOYSA-N 233.315 1.231 0 40 BDAB CCCN(CC(=O)O)c1ccccc1OC 76611437 IHRVRCUDZSBPED-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB Oc1nnc2c(c1C(F)(F)F)COCC2 1535644993 MHZAKRQEPTZLKY-UHFFFAOYSA-N 220.150 1.274 0 40 BDAB COC(=N)c1nc(N(C)C)n2ccccc12 218890902 BQBBPOVNONTNFA-UHFFFAOYSA-N 218.260 1.372 0 40 BDAB CNCc1cc(-c2cnn(C)c2C)no1 35655522 FZNVZQRDTRADLA-UHFFFAOYSA-N 206.249 1.103 0 40 BDAB COc1cccc(NC[C@@H]2COCCN2)c1 216592608 GVLSRAGMPPEWBL-LLVKDONJSA-N 222.288 1.096 0 40 BDAB Cc1cnc([C@@](O)(CC(=O)O)C(F)(F)F)o1 1554770499 OUCWGTZOHCPNEJ-ZETCQYMHSA-N 239.149 1.208 0 40 BDAB CCc1ccc([C@@](C)(NC)C(=O)O)cc1 37180403 XHZGHLQOOSNBHC-GFCCVEGCSA-N 207.273 1.768 0 40 BDAB COc1cc(C(=O)O)cc2c1OCCC2=O 72210149 WGMQVAAHSMIACH-UHFFFAOYSA-N 222.196 1.359 0 40 BDAB CN(C[C@H]1CCCCN1)C(=O)OC(C)(C)C 79437569 LTMLIVOSJQDOAG-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB Oc1nc(C2CC2)n(-c2ccccc2)n1 32830945 GGRJTHYGGNDDLN-UHFFFAOYSA-N 201.229 1.850 0 40 BDAB COCCC(=O)N1CCC[C@@H](c2cnccn2)C1 72361379 YXVQLXVDZSEUME-LLVKDONJSA-N 249.314 1.219 0 40 BDAB COc1cc(C2(CN)CC2)cc(OC)c1OC 33487067 ZBNHTCGHWIIYGL-UHFFFAOYSA-N 237.299 1.703 0 40 BDAB CN(C)[C@H](CO)c1ccc(F)cc1F 70452785 BFQJMLGUHRXYIP-SNVBAGLBSA-N 201.216 1.560 0 40 BDAB O=C(O)[C@H](C(=O)N1CCCC1)c1ccccc1 72207549 ZUMVFLIWQAPHEJ-NSHDSACASA-N 233.267 1.477 0 40 BDAB COc1ccc(C2=NO[C@@H](CN)C2)cc1OC 70434958 WGIBGJPLZYKVJO-SECBINFHSA-N 236.271 1.156 0 40 BDAB CCOCc1nc([C@H]2CCCNC2)no1 62257327 HZQMIYZACOVUGH-QMMMGPOBSA-N 211.265 1.073 0 40 BDAB CCN1CCN(c2cc(Cl)ncn2)CC1 48631163 GCIDIZXVXRZWNZ-UHFFFAOYSA-N 226.711 1.272 0 40 BDAB COC(=O)[C@@H](O)c1cc(F)cc(F)c1 84199469 UZOWGTYLHKCRKG-QMMMGPOBSA-N 202.156 1.171 0 40 BDAB CCOC(=O)CCc1ccc(CN)cc1F 199566366 PDGZIZZIZIMDNJ-UHFFFAOYSA-N 225.263 1.780 0 40 BDAB Cc1cccc(C(=O)N2C[C@H](C)O[C@H](C)C2)n1 40493255 NYNBILORUCUOGJ-PHIMTYICSA-N 234.299 1.639 0 40 BDAB COCCOC(=O)c1ccc(N(C)C)c(F)c1 62346061 QBJDGWRYJOFZQH-UHFFFAOYSA-N 241.262 1.695 0 40 BDAB CCOC(=O)[C@@H](N)c1ccc(O)c(Cl)c1 49823000 BZDYTLZSKRPSHV-VIFPVBQESA-N 229.663 1.609 0 40 BDAB COc1ccnc(NC(=O)[C@@H]2CC[C@@H](C)O2)c1 89986733 UVSYJUDBACKORN-SCZZXKLOSA-N 236.271 1.596 0 40 BDAB Cn1c2c(ccc1=O)[C@@H](N)CC(C)(C)C2 96509749 KZNKVQNZEYGPGJ-VIFPVBQESA-N 206.289 1.358 0 40 BDAB Nc1cnn(CC(F)(F)C(F)(F)F)c1 96509115 FHRUXRBALDGHJL-UHFFFAOYSA-N 215.125 1.663 0 40 BDAB CCN(CC)C(=O)[C@@H]1CCCCN1C[C@@H]1CO1 95097820 SESQQHGOEZIHFX-NEPJUHHUSA-N 240.347 1.108 0 40 BDAB COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccccc1 141587822 VQNGDZGGEIMHTE-QWHCGFSZSA-N 249.310 1.185 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)C1CNC1 95908505 RRTXKBZWMYWHKB-UHFFFAOYSA-N 231.704 1.086 0 40 BDAB Cc1cccc(N2CC[C@@H](OCC(=O)O)C2)c1 96528346 FJJUWTVXVBMVHU-GFCCVEGCSA-N 235.283 1.675 0 40 BDAB Cc1oncc1NC(=O)[C@@H]1C[C@H]1C1CC1 95979216 HMSIWNWZLLADLP-DTWKUNHWSA-N 206.245 1.968 0 40 BDAB Cn1ncc2c(Br)cccc2c1=O 95097327 AFISQAKUZPOGJC-UHFFFAOYSA-N 239.072 1.696 0 40 BDAB O=C(O)c1ccc(OC[C@H]2CC2(F)F)nc1 96515604 XGCQEIHWVRMPPU-SSDOTTSWSA-N 229.182 1.814 0 40 BDAB CS[C@H]1CCN(C(=O)c2cncc(F)c2)C1 295470622 CGOBCUUIPDZFSE-JTQLQIEISA-N 240.303 1.798 0 40 BDAB CN1CCCC[C@@H]1C(=O)N1C[C@H]2CCC[C@H]2C1 95410761 BHFNEAUFPOYSFB-FRRDWIJNSA-N 236.359 1.729 0 40 BDAB COCCCN(C)Cc1ccc2c(c1)OCO2 51588771 HVUPQILWJSHBRJ-UHFFFAOYSA-N 237.299 1.884 0 40 BDAB COC(=O)c1ccc(C(F)(F)F)c(O)n1 260638735 FJEYGEVJSFSXIO-UHFFFAOYSA-N 221.134 1.593 0 40 BDAB CCc1ncnc(N2CCSCC2)c1F 270501772 GJLYSQDZEUTSRJ-UHFFFAOYSA-N 227.308 1.731 0 40 BDAB COC(=O)C[C@@H]1COc2c(OC)cccc21 585656340 DYYOKJSJZONSSM-MRVPVSSYSA-N 222.240 1.734 0 40 BDAB Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCCN2)n1 585178852 QGUYBFADMVEGOA-SNVBAGLBSA-N 243.314 1.990 0 40 BDAB O=C(CC(F)(F)F)NC[C@@H]1CCCO1 43068862 MWVSWOYBRYBXAV-LURJTMIESA-N 211.183 1.234 0 40 BDAB Cc1cc(N)nc(SCc2noc(C)n2)n1 48325676 BVYVBPYHDASDOL-UHFFFAOYSA-N 237.288 1.351 0 40 BDAB CCO[C@H](C)C(=O)NCc1nc(C)cs1 58167097 HRAVOHNWTFGHTL-MRVPVSSYSA-N 228.317 1.493 0 40 BDAB C[C@H](N)c1ccc(-n2cc(F)cn2)nc1 1690107145 VOWGRXGCGYJWNO-ZETCQYMHSA-N 206.224 1.426 0 40 BDAB Cc1cc(Cl)c(C(N)=O)c(Cl)n1 269630 FTFWEWFQKLHODH-UHFFFAOYSA-N 205.044 1.796 0 40 BDAB N[C@@H](CO)Cc1ccc2ccccc2c1 115406786 LZJYDHODVGJYLK-CYBMUJFWSA-N 201.269 1.702 0 40 BDAB CCN(CCO)[C@@H](C(=O)O)c1ccccc1 5573417 KBZMKFIAPKQLSS-LLVKDONJSA-N 223.272 1.127 0 40 BDAB NCCc1ncc(-c2ccc(F)cc2)o1 11587012 IIPYTSCDDXTMJU-UHFFFAOYSA-N 206.220 1.982 0 40 BDAB Cc1c(O)c(C)c2occc(=O)c2c1O 13484903 OWGYZWMBXRFUQP-UHFFFAOYSA-N 206.197 1.821 0 40 BDAB in-vitro C[n+]1cccc(NC(=O)c2ccccc2)c1 1585574 WKVWNUPODYNDOR-UHFFFAOYSA-O 213.260 1.763 0 40 BDAB c1c2c(cc3c1OCO3)C[C@H]1CCCN1CC2 5124844 QGNISKNAWYUGFO-GFCCVEGCSA-N 231.295 1.978 0 40 BDAB Nc1ncc(-c2cnc([C@H]3CCCN3)cn2)s1 205694666 RZLDDILNVMVCTI-SSDOTTSWSA-N 247.327 1.607 0 40 BDAB CN1N=C(c2ccc3c(c2)OCCO3)CCC1=O 7159179 SENIPVWVXGHTSI-UHFFFAOYSA-N 246.266 1.414 0 40 BDAB O[C@@H](COc1ccc(F)cc1)Cn1ccnc1 5594848 XJBQPMNOTVLORR-LLVKDONJSA-N 236.246 1.462 0 40 BDAB CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O 56982 CZCIKBSVHDNIDH-LLVKDONJSA-N 218.256 1.383 0 40 BDAB biogenic,in-vitro CC(=O)NCCn1c(C)cc(C=O)c1C 4107 ZUQSGZULKDDMEW-UHFFFAOYSA-N 208.261 1.054 0 40 BDAB investigational Cc1cccc(C(=O)N2CCSCC2)c1N 20256779 RMEPSQNGYOPPQQ-UHFFFAOYSA-N 236.340 1.766 0 40 BDAB in-vitro CC[C@](C)(O)c1cn(Cc2ccccc2)nn1 234679 UDGYZCABPBSVFH-ZDUSSCGKSA-N 231.299 1.944 0 40 BDAB CC1(C)C[C@H]2C[C@@](C)(CN2CCC(N)=O)C1 102315688 QRNSWEBNHUEWFC-GXFFZTMASA-N 224.348 1.762 0 40 BDAB CC(=O)Oc1ccc2oc(=O)sc2c1 103064 GBLGMSCMLNOGSY-UHFFFAOYSA-N 210.210 1.780 0 40 BDAB CC(C)(CO)NC(=O)c1c(F)cccc1Cl 1045849 CIJVNOIROBNOKH-UHFFFAOYSA-N 245.681 1.980 0 40 BDAB O=C(O)C[C@H](Nc1ccccc1)C(=O)O 3954321 LUHMZMOENSCJAC-QMMMGPOBSA-N 209.201 1.026 0 40 BDAB in-vitro O=C(CN1CCCCCC1)NC[C@H]1CCCO1 4401571 NCOSXFCLEZAKOB-GFCCVEGCSA-N 240.347 1.158 0 40 BDAB Cc1cccc(CC(=O)N2CCN[C@@H](C)C2)c1 84516190 SKWWSUBJNNBDMV-LBPRGKRZSA-N 232.327 1.358 0 40 BDAB N[C@H]1CCCN(Cc2ccnc(Cl)c2)C1 52709618 YCOGOMUBWVNMLO-JTQLQIEISA-N 225.723 1.658 0 40 BDAB COC(=O)C[C@H](C(=O)OC)c1ccc(F)cc1 57351392 VSSBKNQWRJSZQE-JTQLQIEISA-N 240.230 1.645 0 40 BDAB CC(=O)O[C@@H]1C[C@@H]2C(=O)C[C@]1(C)C2(C)C 100227190 LJJDMLPORNJBCT-UISBYWKRSA-N 210.273 1.943 0 40 BDAB CNCc1cc2cccc3c2n(c1=O)CC3 8733258 MALXQKOSFVSXSN-UHFFFAOYSA-N 214.268 1.277 0 40 BDAB biogenic CC(C)=CC(=O)N(C)CC(=O)N1CCCC1 44867509 ZXZNPLILWLXYBR-UHFFFAOYSA-N 224.304 1.033 0 40 BDAB CC(C)C(=O)NC[C@H]1COC2(CCCCC2)O1 10220448 XCSIKNQGLQUNCJ-NSHDSACASA-N 241.331 1.834 0 40 BDAB COCCn1c(=S)[nH]c2ccccc2c1=O 2384436 AFPDJZFIKZJXCN-UHFFFAOYSA-N 236.296 1.705 0 40 BDAB CCCNC(=O)c1ccc(Cn2cncn2)cc1 11605220 ZASLDWIDFOODMX-UHFFFAOYSA-N 244.298 1.466 0 40 BDAB COc1ccc(C)c2cc(CCN)c(=O)[nH]c12 11980468 VGWITMBJHJMICZ-UHFFFAOYSA-N 232.283 1.346 0 40 BDAB O=C(c1ccc(F)cc1)N1CCC[C@@H](O)C1 12978756 JSOIPJUBYSUGSF-LLVKDONJSA-N 223.247 1.423 0 40 BDAB COc1ccc(CC(=O)N2CCC[C@@H](O)C2)cc1 12976916 MUVVCSSTAIIPEG-GFCCVEGCSA-N 249.310 1.221 0 40 BDAB CC(C)[C@@H]1Nc2ccccc2C(=O)N1CC(=O)O 62715991 LIGXTFKNWOUKJN-GFCCVEGCSA-N 248.282 1.621 0 40 BDAB Cc1cc(S(=O)(=O)O)c(C(C)C)cc1N 3893718 ALUOGQIJYSFBDJ-UHFFFAOYSA-N 229.301 1.947 0 40 BDAB CC[C@]1(C)Cc2[nH]c(=O)c(C(=O)O)cc2CO1 3984911 IDVZPONJIJSXKY-GFCCVEGCSA-N 237.255 1.315 0 40 BDAB biogenic CCNC(=O)NC[C@H](c1ccc(C)cc1)N(C)C 49371157 SWLHFQPGMXUBBI-CYBMUJFWSA-N 249.358 1.917 0 40 BDAB O=C(O)CCNc1cccc(Cl)n1 39255229 AGUQXLJLUUWXDE-UHFFFAOYSA-N 200.625 1.622 0 40 BDAB C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N 49712243 NAEAIOLWLQLRLN-PWSUYJOCSA-N 205.305 1.251 0 40 BDAB in-vitro O=C(O)[C@@H]1CNC[C@H]1c1ccccc1F 4241570 YVTADGCUSGBFIQ-DTWKUNHWSA-N 209.220 1.213 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)C[C@@H]2C=CCC2)C1 19518514 LKMAPZFSIYORAG-GHMZBOCLSA-N 237.299 1.666 0 40 BDAB O=c1cc(-c2ccco2)sc2nncn12 4784134 FPOLUQXDVPFIGB-UHFFFAOYSA-N 219.225 1.411 0 40 BDAB O=C(Cc1ccccc1F)NC1=NCCS1 6887119 WFNIDMMGDTWMMP-UHFFFAOYSA-N 238.287 1.587 0 40 BDAB CCc1nnsc1C(=O)Nc1nccs1 4941922 XLWGYCNDTKOPNI-UHFFFAOYSA-N 240.313 1.809 0 40 BDAB COC(=O)CCC(=O)Nc1cccnc1Cl 67321431 IVQXXIZYZXEUAS-UHFFFAOYSA-N 242.662 1.627 0 40 BDAB O=c1[nH]c2ccccc2nc1-c1nnc(S)o1 15830627 GEBYPNYIFVTDPL-UHFFFAOYSA-N 246.251 1.262 0 40 BDAB COCCNc1nc(C)c(C(=O)O)s1 8024702 PGNPTZLUCLHHLA-UHFFFAOYSA-N 216.262 1.208 0 40 BDAB O=C(O)C1CCN(CC2CCCC2)CC1 8699144 BKUUKUHOXHWCSI-UHFFFAOYSA-N 211.305 1.973 0 40 BDAB CCOCCN1C(=O)C[C@@](C)(C(C)C)C1=O 97082530 BHYHFJIHAVDOIE-LBPRGKRZSA-N 227.304 1.444 0 40 BDAB NC1(c2n[nH]c(-c3cccs3)n2)CCC1 88049550 PNDHTPJMGQHXBH-UHFFFAOYSA-N 220.301 1.871 0 40 BDAB COc1ccc2c(c1)CC[C@@H](C(=O)O)O2 95751764 TYIMOLJFMUBRTB-JTQLQIEISA-N 208.213 1.473 0 40 BDAB CON(C)C(=O)NCc1ccc2c(c1)OCO2 95986845 GDTJRDSLMSETPR-UHFFFAOYSA-N 238.243 1.118 0 40 BDAB CC(C)(C)NCC(=O)c1cc(O)cc(O)c1 22057744 YRQVMOOPIMHYOQ-UHFFFAOYSA-N 223.272 1.669 0 40 BDAB in-vitro CN1CCC2(CC1)CCN(c1cnccn1)C2 63527696 GLFHXBUTDDAZJE-UHFFFAOYSA-N 232.331 1.399 0 40 BDAB CN[C@@H](C(N)=O)c1ccc(C(F)(F)F)cc1 37869918 SEZGNACPMHKMFM-MRVPVSSYSA-N 232.205 1.451 0 40 BDAB COC[C@@H](C)OC(=O)c1ccc(OC)cc1 73836500 UNGZINAXXKBEBE-SECBINFHSA-N 224.256 1.887 0 40 BDAB CC[C@@H]1CCC[C@H](NC(=O)NOC)C1 77527113 SVMAKLOJRXJTGV-BDAKNGLRSA-N 200.282 1.816 0 40 BDAB Cc1cc(C(=O)NCc2ccco2)nn1C 32611000 RCQDUTYPEVNZTK-UHFFFAOYSA-N 219.244 1.252 0 40 BDAB C[C@@H]1C[C@@](N)(C(=O)O)c2cc(F)ccc2O1 34164559 IFJLLYGZXTWBJC-KBUNVGBDSA-N 225.219 1.235 0 40 BDAB CC[C@@H](O)c1ccc(N2CCOCC2)nc1C 72224598 KBBWWHUUOPPAJS-GFCCVEGCSA-N 236.315 1.670 0 40 BDAB COC(=O)c1ccccc1CCn1nnnc1C 185379801 ZPWXARCSQJCMOU-UHFFFAOYSA-N 246.270 1.011 0 40 BDAB CCOCCO[C@H]1CN[C@H](CC(C)C)C1 217862809 RXMBQUIOYOLZGS-VXGBXAGGSA-N 215.337 1.816 0 40 BDAB Cc1cc(CN)cnc1N1CCN(C(C)C)CC1 72222659 QDRSHERHWYNRMG-UHFFFAOYSA-N 248.374 1.379 0 40 BDAB Cc1ccccc1-c1c(C)nn(C)c1C(N)=O 228946347 ZLZDMDWKANSFQS-UHFFFAOYSA-N 229.283 1.803 0 40 BDAB Cc1cccc(OCC(=O)N2CCCNCC2)c1 41301310 ZIQUNKQLTYSRPO-UHFFFAOYSA-N 248.326 1.196 0 40 BDAB CC(C)c1noc(-c2cnc(N)s2)n1 89263045 OXEBGWJXVULUFW-UHFFFAOYSA-N 210.262 1.899 0 40 BDAB Cc1nnc([C@@H](C)NC(=O)C2CCCC2)o1 531590785 MPRHZRXWWDECBZ-SSDOTTSWSA-N 223.276 1.745 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCC2(CCCN2)CC1 96075382 MAGYHAFKSNABKM-WDEREUQCSA-N 222.332 1.387 0 40 BDAB O=C1N[C@@]2(CCSC2)C(=O)N1CC1CCC1 95403405 AAUSBHSHGQFBDC-LLVKDONJSA-N 240.328 1.214 0 40 BDAB Fc1cccc(N2C[C@H]3NOC[C@@H]3C2)c1 96082161 WKLMXIVXGOCLHH-GZMMTYOYSA-N 208.236 1.165 0 40 BDAB COC(=O)Cc1ccccc1NC(C)=O 95627621 ZOOQBKQQQKGIPV-UHFFFAOYSA-N 207.229 1.361 0 40 BDAB COC(=O)c1ccc2c(c1)NC(=O)C21CC1 95743034 YPEMKUJHZCNGSB-UHFFFAOYSA-N 217.224 1.457 0 40 BDAB COC(=O)c1c(N)cnn1Cc1ccccc1 96675766 CAVNQATZOMZYGW-UHFFFAOYSA-N 231.255 1.300 0 40 BDAB Cc1nc(N2CCC[C@@H](N)C2)c2ccccc2n1 96516016 VCJHXBCQLNIPIQ-LLVKDONJSA-N 242.326 1.866 0 40 BDAB C[C@@H](CNC(=O)[C@@H](O)c1ccccc1)C1CC1 95450260 QIOZTBFQKLBYHX-GWCFXTLKSA-N 233.311 1.882 0 40 BDAB COC[C@H](C)OC(=O)c1scnc1C 96442118 IWHBJEYDAPLFFY-LURJTMIESA-N 215.274 1.643 0 40 BDAB CCC[C@H](N)CN(C)Cc1c(C)nn(C)c1C 96523987 VDFXLKMMNJIMSV-LBPRGKRZSA-N 238.379 1.596 0 40 BDAB Cc1c[nH]c([C@H]2CN(c3ncccn3)CCO2)n1 257213707 CITHTWXFRRDDGT-SNVBAGLBSA-N 245.286 1.086 0 40 BDAB Cn1nc(NCc2ccc(F)cc2)cc1C(N)=O 256053191 QLTNCRRELBHHAW-UHFFFAOYSA-N 248.261 1.270 0 40 BDAB COC(=O)c1cncnc1C(F)(F)F 71607025 GYTYVBXQCOCNBO-UHFFFAOYSA-N 206.123 1.282 0 40 BDAB NNc1cnn(-c2ccccc2)c(=O)c1Cl 120924 IQWBJSGIFJQBLQ-UHFFFAOYSA-N 236.662 1.172 0 40 BDAB CN1C(=O)C[C@H](CO)[C@H]1c1cccc(Cl)c1 68576469 XYPXKAUXYJTSMD-BXKDBHETSA-N 239.702 1.852 0 40 BDAB in-vitro CCN1CCC[C@H]1CNCc1c[nH]nc1C 36901528 KEJQOSRRPLTGBX-LBPRGKRZSA-N 222.336 1.292 0 40 BDAB O=C(Nc1ccncc1)c1ncccn1 56906732 VMAYUZZWLPMZJU-UHFFFAOYSA-N 200.201 1.124 0 40 BDAB COc1ccc(-c2cc(C(=O)O)no2)cn1 1535823639 VGDKHFBYQWXXPL-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB O=C(O)[C@@H](CO)c1ccc(Cl)cc1 39117802 CKIPXLZSJUHFDD-QMMMGPOBSA-N 200.621 1.501 0 40 BDAB in-vitro Cc1cc(CSc2nnc(N)s2)no1 7753569 LCTJUKBNMVDILQ-UHFFFAOYSA-N 228.302 1.709 0 40 BDAB CC(=O)c1c(C)n(O)c2ccc3nonc3c12 87053 YEOVCYIWTIZJMV-UHFFFAOYSA-N 231.211 1.926 0 40 BDAB CN(CC(=O)O)C(=O)c1ccc(Cl)cc1 21964230 KQFXVEBUXFOVBB-UHFFFAOYSA-N 227.647 1.497 0 40 BDAB Nc1cc2nccc(-c3ccccc3)n2n1 1548918975 ZFQPPQRTCDLQAP-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB Cc1cc(C(=O)NCCc2ccccc2)no1 426252 MLUXXYJYCQANRP-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB O=C(O)[C@@H]1Cc2nc[nH]c2[C@@H](c2ccsc2)N1 5067457 PINMDTPEPNPDGO-DTWKUNHWSA-N 249.295 1.160 0 40 BDAB CC(C)OC(=O)NN1CCCCCC1 5328483 RLLOOINCQSMGPS-UHFFFAOYSA-N 200.282 1.912 0 40 BDAB C1CNCCSCCCSCCNC1 5641174 AOLQEQNGWBXONC-UHFFFAOYSA-N 234.434 1.426 0 40 BDAB C[C@@H]1Nc2cc(C(=O)O)ccc2N[C@@H]1C 12357147 XLINHWFFZBFAIB-RQJHMYQMSA-N 206.245 1.999 0 40 BDAB Sc1nnc(CCCc2nnc(S)o2)o1 13532571 XQFRUIPQODDPMN-UHFFFAOYSA-N 244.301 1.205 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@@H]2CCCNC2)C1 19410514 BCTHJYOQOSXNGN-GHMZBOCLSA-N 210.321 1.245 0 40 BDAB NC(=S)CCCN1C(=O)c2ccccc2C1=O 19516641 MAOSRRBZNPOFSB-UHFFFAOYSA-N 248.307 1.349 0 40 BDAB COc1ccccc1CCC(=O)N1CCNCC1 19684119 ISLDENNGQVTRRE-UHFFFAOYSA-N 248.326 1.060 0 40 BDAB CNCc1ccc(O)c(Br)c1 19776790 FJJDEUFIQDNFST-UHFFFAOYSA-N 216.078 1.874 0 40 BDAB CC(C)(C)OC(=O)[C@H]1CCN[C@@H](C(=O)O)CC1 169748344 SAARJRWQWGOTJL-RKDXNWHRSA-N 243.303 1.171 0 40 BDAB COC(=O)/C(=C/c1c(C)cccc1C)NC(C)=O 38276780 BPADYMPAFNEJGG-JYRVWZFOSA-N 247.294 1.953 0 40 BDAB CCOC(=O)C(C(=O)OCC)n1cccc1 2510254 DUAOPKFJIPCUNK-UHFFFAOYSA-N 225.244 1.155 0 40 BDAB O=C(Nc1cccnc1)C1CCNCC1 19412159 FQMYDDPPTIVYDX-UHFFFAOYSA-N 205.261 1.020 0 40 BDAB in-vitro Cc1nccc(O[C@H]2Cc3ccccc3[C@@H]2N)n1 585652180 LVUWDSXOPZFKSH-JSGCOSHPSA-N 241.294 1.789 0 40 BDAB Cc1cc(C)n(CC(=O)N2CCCC[C@H]2C)n1 32843848 HNCDDMORNBJEMD-LLVKDONJSA-N 235.331 1.901 0 40 BDAB Cc1cc(N2CC[C@H](CF)C2)n2nccc2n1 2086934325 ZUGQBBYSUFKAJW-SNVBAGLBSA-N 234.278 1.834 0 40 BDAB CO[C@H]1C[C@H]2C[C@H]1CN2C(=O)c1cc[nH]c1 1565549055 OGPSWNQTMVNVAV-AXFHLTTASA-N 220.272 1.264 0 40 BDAB O=C(O)c1nc(Cc2ccccc2)no1 40350778 CVBZTKSCBCMNJP-UHFFFAOYSA-N 204.185 1.359 0 40 BDAB in-vitro C=CC(=O)N[C@H](C(=O)OC)c1ccccc1 50511082 HQPXKDYRDMUGDX-NSHDSACASA-N 219.240 1.203 0 40 BDAB CC(=O)Nc1cccc(NCc2cnn(C)c2)c1 20075131 AFCDBQPNFLAMKD-UHFFFAOYSA-N 244.298 1.991 0 40 BDAB COc1ccc(N)cc1NC(=O)[C@@H]1CCCO1 20157211 IWEHALCXGXKVDJ-NSHDSACASA-N 236.271 1.395 0 40 BDAB O=C(NCc1ccccn1)c1ccncc1 344600 XZVUCHYHMFFKFK-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB Cc1cc(N2CCC[C@@H](CO)C2)nc(C)n1 32908923 JDAUJHIROQRGFN-LLVKDONJSA-N 221.304 1.302 0 40 BDAB NC(=O)c1csc(-c2ccncc2)n1 172643 KWUBEXCPIQGXBL-UHFFFAOYSA-N 205.242 1.304 0 40 BDAB CC(=O)N1CCC(=O)N(C)c2ccccc21 268909 UHVXEZRAMRHDHT-UHFFFAOYSA-N 218.256 1.406 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]1C(=O)O 41702040 OLAXDULTGCDONC-JGVFFNPUSA-N 227.260 1.540 0 40 BDAB Cn1ccnc1-c1[nH]nc2c1CC[C@@H]1CNC[C@H]21 77010688 BCZLLHJOYYXXRG-SCZZXKLOSA-N 243.314 1.059 0 40 BDAB CC(C)(C)[C@@H](NO)[C@@H](O)N1CCCCC1 1704720 UXUMECWATOLKFW-VHSXEESVSA-N 216.325 1.184 0 40 BDAB CCS[C@@H](C)c1noc(CNC)n1 79112084 XLVPQUNEQKOZJQ-LURJTMIESA-N 201.295 1.603 0 40 BDAB in-vitro Nc1ccc(-c2nnn[nH]2)cc1C(F)(F)F 42191840 XYWIXJDEXUZJFG-UHFFFAOYSA-N 229.165 1.468 0 40 BDAB in-vitro CC[C@@H](C)N(C)C(=O)Nc1nncs1 47320930 SQVJSCCDSXXOFH-ZCFIWIBFSA-N 214.294 1.800 0 40 BDAB Cc1nc(Cl)cc(N2CCOC[C@@H]2C)n1 52836209 FWCHWKYIAZTVKN-ZETCQYMHSA-N 227.695 1.664 0 40 BDAB C=CC(=O)Nc1ccc(N2CCOCC2)cc1 12545152 NQZDRZQVIXHDCS-UHFFFAOYSA-N 232.283 1.648 0 40 BDAB C[C@@H](NC(=O)/C=C/C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2 107906791 WQGNQWAISCVIII-XKKMFOGSSA-N 237.299 1.568 0 40 BDAB COC(=O)[C@@H](N)Cc1cccc(Cl)c1 57497001 HTDYPZMXWSPHDI-VIFPVBQESA-N 213.664 1.383 0 40 BDAB COC[C@H](O)CN(C)C[C@@H]1CCCC[C@@H]1C 108468966 WHTLRLOOPCQAJD-RWMBFGLXSA-N 229.364 1.752 0 40 BDAB O=C(Nc1cccnc1-n1cncn1)C1CCC1 58014570 PMIQHKDJXJKJBF-UHFFFAOYSA-N 243.270 1.401 0 40 BDAB CCOc1ncccc1NC(=O)C1CC1 27587590 NIMAVDCTBHFHRI-UHFFFAOYSA-N 206.245 1.829 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc[nH]c2=O)C1 45210653 RLDMZLMXVXIGIW-NXEZZACHSA-N 234.299 1.683 0 40 BDAB CCC[C@H](C)NC(=O)CN(C)c1cnccn1 36393925 LGYBJRSBGCNWMZ-JTQLQIEISA-N 236.319 1.218 0 40 BDAB NC(=O)CCc1nc(-c2cccs2)no1 21523973 AKJNQNZECNQGMC-UHFFFAOYSA-N 223.257 1.216 0 40 BDAB Cc1nnc(NC(=O)c2snnc2C)s1 11999893 IWUDWKMSONZHGA-UHFFFAOYSA-N 241.301 1.259 0 40 BDAB O=C1CNC(=S)N1c1ccc(Cl)cc1 3440598 GIKZSOCWOZJBCD-UHFFFAOYSA-N 226.688 1.561 0 40 BDAB in-vitro COc1cccc(CCNC(=O)[C@@H]2CCOC2)c1 49341885 SMYVKWAOPGZWNA-GFCCVEGCSA-N 249.310 1.390 0 40 BDAB Cc1ccc(C(=O)OCC(=O)N(C)C)cc1 8924268 IXIWFIBLFCJALT-UHFFFAOYSA-N 221.256 1.240 0 40 BDAB CCN1CCN(C(=O)c2cccc(OC)c2)CC1 6046605 PPVBBMXGSGULIH-UHFFFAOYSA-N 248.326 1.473 0 40 BDAB N[C@@H]1CCCc2c1cnn2-c1ccccn1 4343460 HFHIPHFTQUFQFH-SNVBAGLBSA-N 214.272 1.603 0 40 BDAB COCCOc1ccccc1CNC[C@@H](C)O 66116363 FPDKZGAJQYBANN-LLVKDONJSA-N 239.315 1.182 0 40 BDAB COc1ccccc1C(=O)CSc1ncn[nH]1 6679653 BMSFILJDUGYSAM-UHFFFAOYSA-N 249.295 1.788 0 40 BDAB Cc1noc(C)c1Cn1cc(F)ccc1=O 71516372 ZZVGGZYMXBSLEN-UHFFFAOYSA-N 222.219 1.641 0 40 BDAB CCCc1cc(O)n2nc(C(F)(F)F)nc2n1 9358899 IYPVXYNWAQPNMR-UHFFFAOYSA-N 246.192 1.801 0 40 BDAB Cc1ccc([C@@H](C)NC[C@]2(O)CCOC2)s1 90849287 FOGIEAXULJVSPO-ZYHUDNBSSA-N 241.356 1.859 0 40 BDAB Cc1ncccc1CN[C@H]1CCc2ncnn2C1 69660458 CXSWWLGGEJHRKW-LBPRGKRZSA-N 243.314 1.086 0 40 BDAB CC[C@@H](c1ccccc1)[S@](=O)CC(N)=O 95411028 JFLLMFIOIWCOND-BONVTDFDSA-N 225.313 1.372 0 40 BDAB C[C@@H]1CN(C(=O)c2ncccc2O)C[C@@H]1C 85696608 BUFBXKYGCYDRMJ-DTORHVGOSA-N 220.272 1.515 0 40 BDAB COCCNC(=O)N(C)c1c(C)noc1C 75108344 RPDKIQFSTJUJQD-UHFFFAOYSA-N 227.264 1.084 0 40 BDAB O=C(NCc1ccon1)c1cccc(Cl)n1 86442570 OHKCPAWRWQRUHG-UHFFFAOYSA-N 237.646 1.653 0 40 BDAB Nc1cc(=O)[nH]c(-c2ccc(Cl)cc2)n1 20594168 PASPTHLKYGXMIF-UHFFFAOYSA-N 221.647 1.673 0 40 BDAB Cc1nnc2ccc(N[C@H]3CCCOC3)nn12 68702511 AYPUXRNDVYEAJG-VIFPVBQESA-N 233.275 1.024 0 40 BDAB CSCC[C@H](N)CN1CCC(C)CC1 39794784 JOVUEJYZHBTTQW-NSHDSACASA-N 216.394 1.799 0 40 BDAB NCc1cn(-c2cc(F)ccc2Cl)nn1 231834060 ZPGZHVKKFIFGQU-UHFFFAOYSA-N 226.642 1.519 0 40 BDAB CCOCCSc1nsc(N)n1 35316150 JYFPGUFPLCHOLD-UHFFFAOYSA-N 205.308 1.249 0 40 BDAB CC[C@@H](C)NC(=O)Nc1cc(C)nn1C 43435621 BUPIECSPGAAEPC-SSDOTTSWSA-N 210.281 1.649 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)N1CCC(O)CC1 32104406 YACLUTYAAILBRU-LLVKDONJSA-N 249.310 1.437 0 40 BDAB C[C@H]1N[C@@H](C(F)(F)F)CC[C@@H]1C(=O)O 217521968 ZSEDKQDGIQFIOP-NGJCXOISSA-N 211.183 1.390 0 40 BDAB CC(=O)N1CCC(c2ccncn2)CC1 72187686 SAYJCHXMMAHYRM-UHFFFAOYSA-N 205.261 1.203 0 40 BDAB Cn1nc(C(C)(C)C(=O)O)c2ccccc2c1=O 72209249 BQWDHEIGTJAZIE-UHFFFAOYSA-N 246.266 1.296 0 40 BDAB COC(=O)c1ccc(C2(N)CC2)cc1C 1535683913 XVJNAZJWMBHPKW-UHFFFAOYSA-N 205.257 1.729 0 40 BDAB CCOc1cccc([C@H]2CN(C)C[C@@H]2C(=O)O)c1 217666260 BHWYOVSUOAGRSV-OLZOCXBDSA-N 249.310 1.815 0 40 BDAB Cc1ocnc1-c1cccc(C(=O)O)n1 74206692 LQXMBBBEQCGKBQ-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB CC(=O)N1CCC[C@H](c2cncc(Cl)n2)C1 72343900 GSYMNZZXFAJFAW-VIFPVBQESA-N 239.706 1.856 0 40 BDAB CCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@@H]2N1 219774015 ZKQFKCSGDYCDAX-GUBZILKMSA-N 225.288 1.039 0 40 BDAB O[C@@H](CNC1CC1)COc1ccccc1 32011690 AURNLHIKJXJYDP-NSHDSACASA-N 207.273 1.178 0 40 BDAB C[C@H](Oc1nn(C)c2ccccc12)C(=O)O 225770652 AYGDOPMCMYDWJF-ZETCQYMHSA-N 220.228 1.425 0 40 BDAB C[C@H](C[S@](C)=O)N(C)[C@H](C)C1CCC1 225640368 PHQUCYWFAKTPFT-RULNRJAQSA-N 217.378 1.874 0 40 BDAB C[C@H]1CO[C@@H](CO)CN1Cc1ccccc1 87781973 NFCNFNOOTWGKSR-WCQYABFASA-N 221.300 1.268 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@H]2CCC[C@@H]21 89765069 VMYTWOCAXFQNBW-KOLCDFICSA-N 219.288 1.814 0 40 BDAB Cn1cc(NC(=O)Nc2nccs2)cn1 48870629 YHJFTHVGKKGETN-UHFFFAOYSA-N 223.261 1.521 0 40 BDAB Cc1cc(CN2CCC(CC(N)=O)CC2)no1 48025454 XGOWNZRBXHTCMB-UHFFFAOYSA-N 237.303 1.070 0 40 BDAB CN(C)[C@H](Cc1cccc(Cl)c1)C(=O)O 41248925 XZJIELUNZKXXEN-SNVBAGLBSA-N 227.691 1.897 0 40 BDAB O=C(NCc1ccc(F)cc1)c1cnco1 82306766 HLGCMLGPZMKEHE-UHFFFAOYSA-N 220.203 1.744 0 40 BDAB C[C@@H](OCC(F)(F)F)C(=O)Nc1cnccn1 97379838 ZSGDGTAPHCIXNL-ZCFIWIBFSA-N 249.192 1.383 0 40 BDAB Cc1ccc2c(n1)N(C)CCN(C(=O)C1CC1)C2 96199008 MSYOZSJWRQQQLX-UHFFFAOYSA-N 245.326 1.578 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)c3ccncn3)C[C@H]2O1 96046250 MLOPPGWFJSWSAF-JFGNBEQYSA-N 247.298 1.116 0 40 BDAB COc1ccc2c(c1)CC(=O)N(C)C=C2 95921738 BDKNXHUFOFANTF-UHFFFAOYSA-N 203.241 1.680 0 40 BDAB CSCC[C@H](N)CN1CCN(C(C)C)CC1 96523871 NGSZGHRWNUMZGU-LBPRGKRZSA-N 245.436 1.093 0 40 BDAB CC(C)N1CCN2C(=O)c3ccccc3[C@H]2C1 96062846 JRJUAEOPLRDCGK-CYBMUJFWSA-N 230.311 1.908 0 40 BDAB CC(C)(C)OC(=O)N[C@]1(C)CNCC12CC2 95831179 BHLVLQHHOVKCOT-LLVKDONJSA-N 226.320 1.653 0 40 BDAB O=c1c2ccccc2nc2n1CC/C2=C\O 256053302 QXGGPRJBNMMEQJ-BQYQJAHWSA-N 214.224 1.699 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1csc(N)n1 257274975 NNMCTXZMVMEGCB-SECBINFHSA-N 225.317 1.799 0 40 BDAB C[C@H]1Nc2ccccc2N1[C@H](C)C(=O)O 616581055 KHCIKGFFZPFJTO-SFYZADRCSA-N 206.245 1.738 0 40 BDAB O=C(O)c1ccccc1[C@@]1(CO)CCCOC1 575624287 XDQGRJCMDBRKSN-CYBMUJFWSA-N 236.267 1.425 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)CC1CC1)C2 575402839 COQQJHISTFXXIT-LLVKDONJSA-N 239.315 1.193 0 40 BDAB CCOC(=O)Cn1nc([C@H]2CC[C@H]2C)cc1O 575424240 XPSWXMZOQNKLTK-BDAKNGLRSA-N 238.287 1.665 0 40 BDAB CC(C)n1cc(Br)c(CO)n1 685936164 IEBNLXBSBDXXKA-UHFFFAOYSA-N 219.082 1.719 0 40 BDAB CCCC[C@@H](C(=O)OC)N1C[C@H](O)C(C)(C)C1 388232257 SEMILKGADUGKNI-QWRGUYRKSA-N 243.347 1.421 0 40 BDAB COC(=O)c1ccc2c(C)nn(C(C)=O)c2c1 1775956288 KFTHZIFVETZVBC-UHFFFAOYSA-N 232.239 1.791 0 40 BDAB C/C=C/CCNC(=O)NC[C@H]1CCCN1CC 74265711 LHOHNIWHPJIGKD-OGOUPESXSA-N 239.363 1.736 0 40 BDAB CN1CCN(c2c(F)cc(N)cc2F)CC1 38039792 OTWTUKZGALAOGB-UHFFFAOYSA-N 227.258 1.299 0 40 BDAB COC[C@@H](O)CN[C@H](C)Cc1ccccc1C 97228422 FZZQYQMZAAONDL-OCCSQVGLSA-N 237.343 1.523 0 40 BDAB O=C1CO[C@@H](COCc2ccccc2)CCN1 409433542 SFEMDQIQBVSRNE-GFCCVEGCSA-N 235.283 1.108 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)[C@@H](O)C(C)(C)C1 301055235 ZXQXELYTJRBLOD-DTWKUNHWSA-N 247.310 1.962 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2NCC[C@@H]21 306956034 QZDWTONGTBMFBO-YUMQZZPRSA-N 248.273 1.603 0 40 BDAB NC[C@H](O)CNc1cc(Cl)ccc1Cl 5003984 XDMBRADTNWFEMF-ZETCQYMHSA-N 235.114 1.725 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1cccc(Cl)c1 16082893 ZACOZGRAXFFGLR-GHMZBOCLSA-N 239.702 1.816 0 40 BDAB CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@@H](C)C1 19479148 QYFKHMNKZMJIHM-MXWKQRLJSA-N 212.337 1.618 0 40 BDAB Cc1cc(=O)n(Cc2cccc(C(=O)O)c2)cn1 19722951 IPWXRMHYNBRNPL-UHFFFAOYSA-N 244.250 1.298 0 40 BDAB NC(=O)[C@H](c1cccc(F)c1)[C@H]1CCCCN1 163203309 YLGCEJFUJPOUQW-VXGBXAGGSA-N 236.290 1.537 0 40 BDAB CC/C=C(/C)[C@@]1(CC)C(=O)NC(=O)N=C1N 1715220 VKBDVVGTQBIYOH-JMEBYUIHSA-N 223.276 1.346 0 40 BDAB CCOP(=O)(NCCCOC)OCC 1726406 RWMYCSIXSNQYOR-UHFFFAOYSA-N 225.225 1.794 0 40 BDAB COCCCNC(=O)/C=C/c1ccc(F)cc1 6126456 WHKCUMCXRNGLOE-VMPITWQZSA-N 237.274 1.992 0 40 BDAB O=C(NCO)c1cc(Cl)nc(Cl)c1 163173 SXJOFWDEQJCYBV-UHFFFAOYSA-N 221.043 1.068 0 40 BDAB Cc1nccc(O[C@H]2CCN(C(=O)C(C)C)C2)n1 575612760 MMUVYISBORTLRI-NSHDSACASA-N 249.314 1.421 0 40 BDAB CNC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 13619348 BIGOMLFLTXAVMP-LBPRGKRZSA-N 235.283 1.604 0 40 BDAB CCN(Cc1cncs1)[C@@H](C)CN(C)C 225603141 NNOJWZHXWMGVQV-JTQLQIEISA-N 227.377 1.915 0 40 BDAB CC1(C)OCC(=O)N[C@H]1Cc1ccccc1 238169983 BNODCCKBTVVFHM-NSHDSACASA-N 219.284 1.523 0 40 BDAB CC[C@H](C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 22123208 JDLXWZOSNRKHLR-GMTAPVOTSA-N 213.321 1.916 0 40 BDAB CC(C)CC[C@H](C)NC(=O)c1nccnc1N 25349344 UDLCGKUEANOFMG-VIFPVBQESA-N 236.319 1.613 0 40 BDAB O=C(C1CC1)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1 78203770 CDMKHOYEFYHYDV-AVGNSLFASA-N 234.343 1.339 0 40 BDAB C[C@](N)(C(=O)O)c1c(F)cccc1F 19480685 PJHJCEQNMFZRDL-SECBINFHSA-N 201.172 1.223 0 40 BDAB biogenic COC(=O)CCN(C[C@H]1CCOC1)C1CC1 51854203 QWAXOWXOTWCKTD-SNVBAGLBSA-N 227.304 1.050 0 40 BDAB Cc1ccc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc1 1344466 FMZQNIKLCYJTQD-NSHDSACASA-N 244.250 1.160 0 40 BDAB O=C(NCC1(CO)CC1)c1ccsc1 49029947 CMLYLKPSXLDNMZ-UHFFFAOYSA-N 211.286 1.250 0 40 BDAB Cc1ccc(O[C@H]2Cc3ccccc3[C@H]2N)nn1 585650899 HKVGNPKVGXUFND-GXTWGEPZSA-N 241.294 1.789 0 40 BDAB Cn1cnc2ncnc(NCc3ccco3)c21 1608889 APYOHQIAVIVCEQ-UHFFFAOYSA-N 229.243 1.568 0 40 BDAB Cc1nnc(N2CCCC2)c(C(N)=S)c1C 40290794 JWSINLDNCYKOGU-UHFFFAOYSA-N 236.344 1.328 0 40 BDAB in-vitro CCOC(=O)NCCNC(=O)c1ccccc1 10490719 QYMUIXIMMBMBIF-UHFFFAOYSA-N 236.271 1.163 0 40 BDAB Cc1cccc(NC(=O)CNC[C@@H]2CCCO2)c1 20055648 AGUJOYWOBAZCQP-ZDUSSCGKSA-N 248.326 1.702 0 40 BDAB Cc1ccc(-n2c(C=O)c(Cl)[nH]c2=O)cc1 40254 HXMVFRDZAMZALI-UHFFFAOYSA-N 236.658 1.940 0 40 BDAB Cc1cccc(C(=O)N2CCSCC2)c1O 20257480 OGFVOZVVLXTHOD-UHFFFAOYSA-N 237.324 1.890 0 40 BDAB in-vitro Nc1ccccc1NCCN1CCOCC1 20383945 VUNFYZZNGWQFHN-UHFFFAOYSA-N 221.304 1.013 0 40 BDAB in-vitro CC(C)(C)CNC1CCN(S(C)(=O)=O)CC1 41051247 NXIZPMXWFIOGMA-UHFFFAOYSA-N 248.392 1.046 0 40 BDAB CNC(=O)NCc1ccc(-n2cccn2)cc1 32933422 XVZJYQQCFRCWQL-UHFFFAOYSA-N 230.271 1.301 0 40 BDAB Cc1cc[n+](CCC[n+]2ccc(C)cc2)cc1 396355 PEKZHVPYKJJGQZ-UHFFFAOYSA-N 228.339 1.969 0 40 BDAB CN1CCC[C@H](OC(=O)COc2ccccc2)C1 552061 HLNJHBULKUZMGT-ZDUSSCGKSA-N 249.310 1.703 0 40 BDAB COc1ccccc1[C@](C)(C(=O)O)N(C)C 37357840 OMGMQVNXJPEXHS-GFCCVEGCSA-N 223.272 1.557 0 40 BDAB c1cc(COc2ccc3c(c2)OCO3)no1 12375186 BHORDTFMODPSGV-UHFFFAOYSA-N 219.196 1.982 0 40 BDAB CC(C)[C@@H]1SCC(=O)N1c1nncs1 1607729 YHVYTSNPRPVROB-ZETCQYMHSA-N 229.330 1.600 0 40 BDAB CCn1cnc2c(SC)nc(N)nc21 1669589 NLCAECHDWMZGNG-UHFFFAOYSA-N 209.278 1.150 0 40 BDAB CCCNC[C@H](O)Cc1ccc(OCC)cc1 1672742 HLJJIHKXUZIEOH-CYBMUJFWSA-N 237.343 1.988 0 40 BDAB CCC[C@@H](C)C(=O)NCCNC(=O)C1CC1 41979325 FYOUPJQJDYCRPW-SECBINFHSA-N 226.320 1.065 0 40 BDAB CCCCNC(=O)C(=O)N[C@H](C)c1ccccc1 3072959 CQUPBBOOOFGBDR-LLVKDONJSA-N 248.326 1.780 0 40 BDAB CN1CCC[C@H](C(=O)N2CCCCC2)C1 3599501 LJZSMGYSNXRFQB-NSHDSACASA-N 210.321 1.341 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)c(=O)[nH]1 104152472 CVJGBOQOFHEHQN-QWRGUYRKSA-N 246.310 1.411 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1O)c1cccc(F)c1 6926056 JMDZDWOZZPXNSY-RYUDHWBXSA-N 237.274 1.859 0 40 BDAB C[C@H](NC(=O)c1cc(O)ncn1)c1ccccc1 225524428 YTIRWFUQJYQQQP-VIFPVBQESA-N 243.266 1.673 0 40 BDAB Cc1cc(F)ccc1S(=O)(=O)NCC1CC1 24434346 QQRVTDRFFQHQKL-UHFFFAOYSA-N 243.303 1.822 0 40 BDAB CCOC(=O)[C@@H]1CNCC[C@H]1c1ccccc1 26500787 KKESSUGZTMZMJU-QWHCGFSZSA-N 233.311 1.943 0 40 BDAB COC(=O)C(C(=O)OC)c1cccc(Cl)c1 44200065 VROUULBTDDNVNY-UHFFFAOYSA-N 242.658 1.770 0 40 BDAB Cn1cc(C(=O)CC(=O)C(F)(F)F)cn1 100497231 RIHPNZIIOUVBPU-UHFFFAOYSA-N 220.150 1.124 0 40 BDAB O=C(/C=C/c1ccco1)O[C@@H]1CCOC1=O 3260385 JCZKJWFHWRENSC-CDAZIORVSA-N 222.196 1.152 0 40 BDAB Cc1ncsc1C(=O)N1CCOC[C@@H]1C 44939501 GQVLPFFMRDKPBM-ZETCQYMHSA-N 226.301 1.312 0 40 BDAB O=C(CCc1ccco1)NC[C@H]1CCCO1 36140158 NRGSCTSOISNPRR-LLVKDONJSA-N 223.272 1.507 0 40 BDAB CC(C)C(=O)Nc1ccc(-n2ccnc2)nc1 28093129 RIJMQBHBDGXQPK-UHFFFAOYSA-N 230.271 1.862 0 40 BDAB O=C(CCc1ccco1)NCc1cccnc1 28643053 NCYOBOOCXKVZRF-UHFFFAOYSA-N 230.267 1.924 0 40 BDAB CNC[C@@H]1C[C@@H]1c1ccc2c(c1)CCO2 54588833 NLTVUVKDKUBQBA-NWDGAFQWSA-N 203.285 1.944 0 40 BDAB COC(=O)[C@H](C(C)=O)C(=O)c1ccc(F)cc1 100232654 FVSKWULORMNCHA-SNVBAGLBSA-N 238.214 1.387 0 40 BDAB COCC(=O)NCCc1c[nH]c2ccccc12 2549926 IWUPERDFXYTEGN-UHFFFAOYSA-N 232.283 1.473 0 40 BDAB CC[C@H](C)NS(=O)(=O)Cc1cccc(N)c1 37052910 QJCYUJHRXRONAD-VIFPVBQESA-N 242.344 1.487 0 40 BDAB in-vitro N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1Cl 62712988 AEVYINNWPVDCNX-XCBNKYQSSA-N 211.648 1.609 0 40 BDAB CCOC(=O)c1c(F)cc(F)c(F)c1N 61119427 LFLKMTQCGQHAPO-UHFFFAOYSA-N 219.162 1.863 0 40 BDAB Cc1ccoc1C(=O)NCc1nnc2n1CCC2 48421277 KNRMONDGEPOSCH-UHFFFAOYSA-N 246.270 1.056 0 40 BDAB CCn1cc(NC(=O)c2cc(C)n[nH]2)ccc1=O 48745911 CBMLDHCSXCVCAK-UHFFFAOYSA-N 246.270 1.152 0 40 BDAB Cc1cc(=O)n(-c2ccc(Cl)cc2)c(=O)[nH]1 4023853 HYRKJXNJFRMWLO-UHFFFAOYSA-N 236.658 1.488 0 40 BDAB COc1cccc(N(C)CCC(=O)O)c1 14001748 VISAOLSKRMWKIH-UHFFFAOYSA-N 209.245 1.606 0 40 BDAB COC[C@H](C)NC(=O)Nc1nccs1 65587528 JXDQTZDABIZNHG-LURJTMIESA-N 215.278 1.300 0 40 BDAB O=C(Nc1nnc(S)s1)c1ccco1 6438165 HGXFKPINWJTKBM-UHFFFAOYSA-N 227.270 1.672 0 40 BDAB NC(=S)Nc1c(F)cc(F)cc1F 66323232 OGPVNYDSJLSSEQ-UHFFFAOYSA-N 206.192 1.759 0 40 BDAB Cc1cccc(NC(=O)N2CC[C@H]([C@@H](C)O)C2)n1 97378563 RIYOCVOQNGOFSB-MNOVXSKESA-N 249.314 1.625 0 40 BDAB Cc1ccc(CN(C)[C@@H](C)CC(N)=O)cc1 97371261 HIPGMSBLQSUBHI-NSHDSACASA-N 220.316 1.691 0 40 BDAB Cc1cc(NC(=O)[C@@H](C)N2CCCC2)no1 4968574 AEUVXFZQPOXKPK-SECBINFHSA-N 223.276 1.406 0 40 BDAB CCCN1C(=O)N/C(=C/c2cccn2C)C1=O 409228403 YLANNNFDXPRMEO-CSKARUKUSA-N 233.271 1.328 0 40 BDAB O=C(Nc1nnn[nH]1)[C@H]1C[C@@H]1c1cccc(F)c1 71796050 FYUNPNXSOPWYEJ-BDAKNGLRSA-N 247.233 1.081 0 40 BDAB CC(C)(C)OC(=O)NC1CC2(CCNC2)C1 91362242 RBGFMICDKNOJBB-UHFFFAOYSA-N 226.320 1.653 0 40 BDAB CS(=O)(=O)N1CC[C@@H](c2cccc(F)c2)C1 69627980 YZTVHMVGYMXCHF-SNVBAGLBSA-N 243.303 1.575 0 40 BDAB O=C(O)[C@@H](Cc1ccccc1)[P@@H](=O)O 18196435 SXOGJOZEBICRIY-MRVPVSSYSA-N 214.157 1.149 0 40 BDAB CO[C@]1(C)C[C@H](NC2CCOCC2)C1(C)C 72926263 AQYPVTGCWRYHKJ-WCQYABFASA-N 227.348 1.959 0 40 BDAB CN(C)c1cccc(C(=O)NC2=NCCS2)c1 9647699 QGEJHBZUMHPEGT-UHFFFAOYSA-N 249.339 1.585 0 40 BDAB COC(=O)CN(Cc1ccccn1)C1CCCC1 89400900 AMCSRZHRMBKQHW-UHFFFAOYSA-N 248.326 1.999 0 40 BDAB C[C@@H]1[C@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86255466 WHYRSTZRPZXWFG-HTQZYQBOSA-N 229.276 1.717 0 40 BDAB in-vitro CCCN(CCN(C)C)C(=O)CCCOC 89958897 XTTVUOMBYMHPPR-UHFFFAOYSA-N 230.352 1.213 0 40 BDAB Fc1ccc2c(c1)OCC[C@@]21COCCN1 306145446 FPZUTFLEYXQIAV-GFCCVEGCSA-N 223.247 1.423 0 40 BDAB O=C(O)[C@H]1O[C@@H]1c1cccc(Br)c1 67801492 SHWHXBLSGCUWEC-SFYZADRCSA-N 243.056 1.974 0 40 BDAB O=S1(=O)[C@H]2C=CC=C[C@@H]2[C@H]2C=CC=C[C@H]21 36719761 MGTGABPCZWXAIV-KKOKHZNYSA-N 220.293 1.636 0 40 BDAB COc1cc2c(cc1O)[C@H](O)CN(C)[C@@H]2C 3847402 QYKJYRWPFATDSA-RDDDGLTNSA-N 223.272 1.441 0 40 BDAB biogenic CNc1c(Cl)cncc1S(=O)(=O)N(C)C 72210716 SYSQAEOKKUGRJT-UHFFFAOYSA-N 249.723 1.027 0 40 BDAB CN(C)C(=O)[C@H]1CCCN1c1cccc(N)c1 36132089 CIXKBIUWRCETQF-GFCCVEGCSA-N 233.315 1.326 0 40 BDAB O=C(O)[C@H](O)Cc1ccc(Br)cc1 32101929 YVPYVGILADXNJV-MRVPVSSYSA-N 245.072 1.437 0 40 BDAB O=C(NCCCN1CCCCC1)C1CC1 70245139 RXZWFDYZAJZYAR-UHFFFAOYSA-N 210.321 1.389 0 40 BDAB Cc1nn(C(N)=S)c(N)c1-c1ccccc1 219037895 GZQSOIYSEASNGA-UHFFFAOYSA-N 232.312 1.532 0 40 BDAB C[C@H](c1cccnc1)N1C[C@H](C(=O)O)CC1=O 35691870 QTSYRLLECXZAQI-PSASIEDQSA-N 234.255 1.076 0 40 BDAB Nc1c(F)cccc1OC[C@@H]1CCCO1 37420146 CLDDTKFHCQBWNR-QMMMGPOBSA-N 211.236 1.966 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccnc(C)n1 72381463 LKQIYCFLUDFCHJ-NSHDSACASA-N 205.261 1.468 0 40 BDAB CN(CC(=O)O)c1cccc(Br)c1 49831628 KHZWPTUGRCOYON-UHFFFAOYSA-N 244.088 1.970 0 40 BDAB O=C(O)c1cccn(-c2ccccc2F)c1=O 49822668 PBBAMCVOTRGZNR-UHFFFAOYSA-N 233.198 1.675 0 40 BDAB Cc1nnc([C@H](C)NC(=O)c2ccco2)o1 531844752 JEYXJLDYNOJMPQ-LURJTMIESA-N 221.216 1.462 0 40 BDAB CC(C)CCC[C@H](O)[C@H]1C[C@@H](CO)OC1=O 229761208 DRHZNTAKNLCGTI-AXFHLTTASA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro Cc1ccc(C(=O)c2cn3nccc3nn2)cc1 40163999 MBZHGKVQEANBQZ-UHFFFAOYSA-N 238.250 1.664 0 40 BDAB CNC(=O)c1cc(N)ccc1NC(C)(C)C 225454660 ANOHJDHCQKLIEQ-UHFFFAOYSA-N 221.304 1.839 0 40 BDAB O=C(O)C(=O)c1cc(F)cc(Cl)c1 95731451 GPMVBKOTIFBORG-UHFFFAOYSA-N 202.568 1.746 0 40 BDAB Cc1cc(OC2CCNCC2)cc(=O)o1 96034696 TWYWKUYMCCSNJP-UHFFFAOYSA-N 209.245 1.079 0 40 BDAB Cc1cnccc1NC(=O)N(C)CC(C)(C)O 96489262 QMWQWEORUVOHGU-UHFFFAOYSA-N 237.303 1.625 0 40 BDAB Cc1ccccc1OCCCN(C)C(=O)CN 237112534 NJEZTWFAXCOXAN-UHFFFAOYSA-N 236.315 1.181 0 40 BDAB CCS[C@@H]1CCC[C@H](NS(C)(=O)=O)C1 98018496 BNMDAHWRSRTRHS-DTWKUNHWSA-N 237.390 1.600 0 40 BDAB CCOC(=O)COc1ccc(Cl)nc1 98175412 GFXRJGBNJWVYOX-UHFFFAOYSA-N 215.636 1.677 0 40 BDAB Cc1nc(-c2cc[nH]n2)cc([C@H]2CCCNC2)n1 257343267 ZSGDJNOQYDAVJH-JTQLQIEISA-N 243.314 1.642 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NC(C)(C)CCC(=O)O 50194904 WUQFUPFWBVBGMC-SFYZADRCSA-N 213.277 1.402 0 40 BDAB Cc1ccc(N[C@]2(C)CCS(=O)(=O)C2)cc1 575419571 SOJCYKZWYJYYSF-GFCCVEGCSA-N 239.340 1.984 0 40 BDAB COc1cc(Nc2nccn(C)c2=O)ccc1F 186705345 QXSBEJXLRDVUCI-UHFFFAOYSA-N 249.245 1.672 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)[C@@H]1C[C@H]1C)C2 585093689 AYCZRPDQFRNMEF-GMTAPVOTSA-N 239.315 1.049 0 40 BDAB OC[C@H]1CCn2nccc2CN1Cc1ccoc1 585096690 AIRFWXZKLGJDIR-CYBMUJFWSA-N 247.298 1.243 0 40 BDAB Cc1cccc(C)c1C1(C(=O)O)CC(=O)C1 685937454 VIAJKLIAMRKVOK-UHFFFAOYSA-N 218.252 1.989 0 40 BDAB CCC[C@H](NCc1ccco1)C(=O)OC 22538758 ZBYDJRSOHDISGU-JTQLQIEISA-N 211.261 1.711 0 40 BDAB O=C1Nc2ncccc2NC12CCSCC2 584904615 VRFRUNBDPJYBNE-UHFFFAOYSA-N 235.312 1.711 0 40 BDAB COCCNc1ccc(N)cc1C(=O)OC 41046101 BXSBFRWDJSDOCG-UHFFFAOYSA-N 224.260 1.114 0 40 BDAB Nc1cccc(S(=O)(=O)C(F)(F)F)c1F 604221501 CUVAXBQMWXVGES-UHFFFAOYSA-N 243.181 1.701 0 40 BDAB COC(=O)CCNc1ccccc1C(=O)OC 405067 CLILDYXIYYLXPH-UHFFFAOYSA-N 237.255 1.448 0 40 BDAB O=C1CCCCC(=O)OCCCCO1 2031112 AXKZIDYFAMKWSA-UHFFFAOYSA-N 200.234 1.427 0 40 BDAB COc1cccc(N2CCNC[C@@H]2C)c1 6661054 VIUHJEYRGSUXOI-JTQLQIEISA-N 206.289 1.493 0 40 BDAB in-vitro CCc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1 8083325 WTROWTKMQXOVHO-XFFZJAGNSA-N 243.266 1.351 0 40 BDAB C[C@]1(C(=O)O)CC(Cl)=CC[C@H]1C(=O)O 5014649 CPEAUYHJHFGAAP-RCOVLWMOSA-N 218.636 1.695 0 40 BDAB COC(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O 5383118 XFWKZSCMMSEAOU-LLVKDONJSA-N 239.246 1.046 0 40 BDAB CC1CCN(c2ccc3nncn3n2)CC1 5482705 LOVLISSTUXSEKW-UHFFFAOYSA-N 217.276 1.361 0 40 BDAB O=C(O)[C@@H](C[C@H]1CCCN1)C(F)(F)F 12955144 MQCUMEAGVJMGBO-PHDIDXHHSA-N 211.183 1.392 0 40 BDAB Cc1ccc(CN2CN=C(S)NC2)cc1 14608229 GJVGSSPEXCBTCQ-UHFFFAOYSA-N 221.329 1.601 0 40 BDAB CCCCOC(=O)CNc1ncc(C=O)cn1 15418396 ODLVXJZEUNQMAT-UHFFFAOYSA-N 237.259 1.044 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccccc1 16051321 PUHQMJSQZPUXJP-USZNOCQGSA-N 241.246 1.129 0 40 BDAB c1ccc2cc([C@@H]3CNCCO3)ncc2c1 19399727 BLWDMBRPRYRJMF-ZDUSSCGKSA-N 214.268 1.896 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)Nc1nccs1 19487503 VMIAFWZMECVHJN-SNVBAGLBSA-N 247.323 1.652 0 40 BDAB CCOCCCNc1ccc(C(N)=O)cc1N 35330822 QXIYILAZAHATDO-UHFFFAOYSA-N 237.303 1.206 0 40 BDAB CN(C)CCNC(=O)/C=C/c1ccccc1 5508996 INRBQNGAURYVRY-CMDGGOBGSA-N 218.300 1.378 0 40 BDAB COCCOc1ccc(CCC(=O)O)cc1N 2557735 MWONQOYWLONRHL-UHFFFAOYSA-N 239.271 1.311 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](N)[C@H]21 514269644 LKFGPMRVNCQJHB-HLTSFMKQSA-N 212.293 1.343 0 40 BDAB NCC(=O)Nc1cccc2ncccc12 19424709 QCCCNGDXOJKCIP-UHFFFAOYSA-N 201.229 1.132 0 40 BDAB in-vitro COC(=O)c1cccc(CN2CCN(C)CC2)c1 20230849 XXFWNVBCLRIKNP-UHFFFAOYSA-N 248.326 1.221 0 40 BDAB Cc1cc(NC(=O)COC(=O)[C@H]2C[C@@H]2C)no1 5693679 KFAIGTISSJDKPK-XPUUQOCRSA-N 238.243 1.121 0 40 BDAB CC(C)NC[C@H](O)COc1ccc(C=O)cc1 22060833 BGHLBXLHZRCXRY-LBPRGKRZSA-N 237.299 1.237 0 40 BDAB in-vitro NC(=O)NC(=O)CSc1ccccc1Cl 6351809 PJAGPLDHKAUQDQ-UHFFFAOYSA-N 244.703 1.627 0 40 BDAB COc1cc(F)c(C(=O)COC(C)=O)cc1F 575361823 KUXVZYHEGFUSHH-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB CCOC(=O)N1CC[C@H](Oc2ccncn2)C1 575609985 DPGPDECCWDUTAG-VIFPVBQESA-N 237.259 1.086 0 40 BDAB O=C(N[C@@H]1CC[C@@H]1O)c1cc2ccccn2c1 585298523 WRLUIHPPMDHOFZ-NEPJUHHUSA-N 230.267 1.192 0 40 BDAB CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100316265 MYVFYVDFTPQNBY-XWLWVQCSSA-N 219.284 1.594 0 40 BDAB Cc1n[nH]c(=O)c(C(=O)NC2CCCCC2)c1C 40088037 ODABLIGOHPLSPC-UHFFFAOYSA-N 249.314 1.449 0 40 BDAB CC1=CC[C@@]2(CO)CO[C@@H](C(C)(C)CO)[C@H]1C2 100646673 VSZYYQBZLYAFKF-OUCADQQQSA-N 240.343 1.739 0 40 BDAB CC(=O)N[C@@H]1C(=O)N(C)c2c(C)cc(C)cc21 100641846 UOSXWDGWTTUWCD-NSHDSACASA-N 232.283 1.457 0 40 BDAB CCCc1noc(CN2CCOC[C@H]2C)n1 40511830 WKLZIMBCAMGLLX-SECBINFHSA-N 225.292 1.243 0 40 BDAB O=C(N[C@H]1CCOc2ccccc21)c1cc[nH]n1 40544335 PMLWBOXKAUFKSI-JTQLQIEISA-N 243.266 1.663 0 40 BDAB CC[C@H](NC(=O)Cc1cccc(C)c1)C(=O)O 52127433 BPDPUTWIUADLJT-NSHDSACASA-N 235.283 1.517 0 40 BDAB CC(=O)Nc1nnc(-c2ccco2)s1 322316 NGTWDGHVUWHXKQ-UHFFFAOYSA-N 209.230 1.757 0 40 BDAB CNC(=O)C1(c2cccc(F)c2)CCC1 32906766 BBVDHYXZVIRFAI-UHFFFAOYSA-N 207.248 1.993 0 40 BDAB O=C(O)[C@H]1CC(c2cc(F)ccc2F)=NO1 37228340 WBPMJYDOICNNEP-SECBINFHSA-N 227.166 1.542 0 40 BDAB in-vitro C[C@@H]1C[C@@H](NCc2ccnn2C)CCO1 69891297 LRWOUURLVRSKOV-ZJUUUORDSA-N 209.293 1.077 0 40 BDAB CCOC(=O)c1sc(COC)nc1C 79064743 IQZCZEBSILXGEN-UHFFFAOYSA-N 215.274 1.775 0 40 BDAB CN(C)C(=S)Oc1ccc2nccnc2c1 6145025 KVPRIKXEZSAPKO-UHFFFAOYSA-N 233.296 1.855 0 40 BDAB CCCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 6648032 DLQOSNOUOZSFLB-GHMZBOCLSA-N 240.347 1.598 0 40 BDAB N[C@@H](C(=O)Nc1cc[nH]n1)c1ccccc1 42414751 UTNCBGXZYDIMMH-SNVBAGLBSA-N 216.244 1.048 0 40 BDAB in-vitro CC[C@@H](C)c1ccc(S(N)(=O)=O)cc1 3165225 PFACCVZPKGGBHU-MRVPVSSYSA-N 213.302 1.848 0 40 BDAB CN(C)C(=O)[C@]12CC[C@@H](C[C@@H]1O)C2(C)C 108625005 YAPLRDQFBJRLLP-AUTRQRHGSA-N 211.305 1.262 0 40 BDAB COc1ccc2c(c1)CCC[C@@H](N)[C@H]2O 8699480 NRISILHIRDWJME-NEPJUHHUSA-N 207.273 1.392 0 40 BDAB CCOC(=O)CCN(C)[C@@H]1C=CCCC1 71904879 OFLVHNQBFWMPAG-LLVKDONJSA-N 211.305 1.980 0 40 BDAB C[C@]1(c2ccccc2Cl)NC(=O)NC1=O 1677907 IYHQJCNXRFWABT-SNVBAGLBSA-N 224.647 1.395 0 40 BDAB Cc1cc(F)ccc1NC(=O)N1CCOCC1 27335071 YTEPCRNGUNXJSR-UHFFFAOYSA-N 238.262 1.998 0 40 BDAB CN[C@@H](CN)c1ccccc1C(F)(F)F 50269792 VFTJEGSENIZJAG-VIFPVBQESA-N 218.222 1.925 0 40 BDAB C[C@@H](C(=O)Nc1nccs1)n1cccn1 28193077 RCAMZHKAQHBTEY-ZETCQYMHSA-N 222.273 1.539 0 40 BDAB CCNCc1cccc(OC)c1OCC(=O)O 62716937 MYCITMWCMHXCLL-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB COC(=O)c1ccn(Cn2cc(Cl)cn2)n1 62701418 OOQBRMKGKZRQEY-UHFFFAOYSA-N 240.650 1.025 0 40 BDAB O=C(O)c1cccnc1N1CCSCC1 20257495 PTDQPXGIOUXMIQ-UHFFFAOYSA-N 224.285 1.333 0 40 BDAB CNC(=O)[C@@H]1Cc2ccc(C)cc2S1 11236756 MJDYKOWFXCUGGX-JTQLQIEISA-N 207.298 1.758 0 40 BDAB NC[C@@]1(CO)C[C@H]1c1ccccc1Cl 62713493 HBXDEOLXDVKMAL-GXSJLCMTSA-N 211.692 1.765 0 40 BDAB COc1c(N)cc(Cl)cc1C(N)=O 60054827 FIANQWAPZJDCPK-UHFFFAOYSA-N 200.625 1.030 0 40 BDAB in-vitro COC[C@@H](C)NC(=O)Cc1c[nH]c2ccccc12 12911717 GAOWXGCUIZNPLC-SNVBAGLBSA-N 246.310 1.862 0 40 BDAB COc1ccc(C(=O)NC2CC2)c(OC)c1 5062278 JNJVWNMGTWABLB-UHFFFAOYSA-N 221.256 1.596 0 40 BDAB CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C)C2 5211825 TUDLGTMTJYEEAN-YFKPBYRVSA-N 224.285 1.867 0 40 BDAB C[S@@](=O)c1snnc1-c1ccccc1 5211937 BDRICPCEDPKWPB-AWEZNQCLSA-N 224.310 1.943 0 40 BDAB Cc1cc(C(F)(F)F)nc2cc(=O)[nH]n12 20353675 JVIXTOJMCIDQQD-UHFFFAOYSA-N 217.150 1.350 0 40 BDAB COc1ccccc1-n1nnc(C(N)=S)c1C 71289428 IXMMVFKNLHJUAS-UHFFFAOYSA-N 248.311 1.219 0 40 BDAB c1ccc2sc(Cc3nnn[nH]3)nc2c1 6823850 IFYAJXBCHOYODN-UHFFFAOYSA-N 217.257 1.400 0 40 BDAB in-vitro CCCc1nc(Cn2ccccc2=O)no1 67095972 IXZWKMSXMZLIBV-UHFFFAOYSA-N 219.244 1.232 0 40 BDAB COc1ccc([C@H](C)C(=O)O)cc1OC 19726370 KWOMNGWHOBWKBP-ZETCQYMHSA-N 210.229 1.892 0 40 BDAB in-vitro COC(=O)c1ccc(C(F)(F)F)nc1OC 90555670 UZWJYWKWOGVMEA-UHFFFAOYSA-N 235.161 1.896 0 40 BDAB Cc1noc(C)c1CC(=O)NCc1ccncc1 7984795 IOJVDXXVGMEQNS-UHFFFAOYSA-N 245.282 1.545 0 40 BDAB c1cc(-c2noc(CCc3cn[nH]c3)n2)ccn1 19885740 YBPWAYKIFDSNKD-UHFFFAOYSA-N 241.254 1.640 0 40 BDAB Cc1cc(=O)cc(O)n1CCc1ccccn1 1547206032 KAPVNOQQERRCHN-UHFFFAOYSA-N 230.267 1.500 0 40 BDAB c1cnc(N(C[C@@H]2CCOC2)C2CC2)nc1 97145551 WNFLSUAQYGKQBT-JTQLQIEISA-N 219.288 1.482 0 40 BDAB CCc1ncc(NC(=O)N2CCCC2)cn1 98020644 UUUYFKCGPQGBQZ-UHFFFAOYSA-N 220.276 1.667 0 40 BDAB CCc1nnnn1Cc1nc(C)cs1 88512133 KAEWBVGDVRAEKY-UHFFFAOYSA-N 209.278 1.049 0 40 BDAB Cn1cnnc1NC(=O)c1ccccc1 95943476 YCXYQZBOVWQESO-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CCO[C@@H]1C[C@@H]1C(=O)NCc1cc(C)no1 95957152 LVJPCJHCXNTKJU-VHSXEESVSA-N 224.260 1.024 0 40 BDAB CC(=O)N1CCO[C@@H](CCc2ccccc2)C1 74754241 YGADLGGKXCMVBL-AWEZNQCLSA-N 233.311 1.867 0 40 BDAB CCC[C@@H]1CCN(C[C@H](O)COC)C1 75011224 IWCAAUJPAVJZTG-MNOVXSKESA-N 201.310 1.116 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](C)C2)c(=O)[nH]1 75118318 JNWNUCVTVDOWBN-VIFPVBQESA-N 234.299 1.555 0 40 BDAB Nc1ccc(N2CCCC2)c(C(=O)NC2CC2)c1 35703671 YZALEHBMSXAFHQ-UHFFFAOYSA-N 245.326 1.761 0 40 BDAB O=S(=O)(NCc1ccoc1)c1cccs1 32115649 KRDFGBAVNLPIMS-UHFFFAOYSA-N 243.309 1.820 0 40 BDAB CCN(CCO)Cc1ccccc1C(N)=S 31945388 FNLGMPOSCGVVPQ-UHFFFAOYSA-N 238.356 1.135 0 40 BDAB O=C(O)CN(Cc1cccnc1)C1CC1 37474598 KNMHBIKJKRUEPE-UHFFFAOYSA-N 206.245 1.131 0 40 BDAB NC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439397 XSWBUHPHPZKADG-SNVBAGLBSA-N 247.346 1.226 0 40 BDAB CNc1ncccc1[C@H]1CCCN1C=O 72212524 FHSHWGXNNHVZDQ-SNVBAGLBSA-N 205.261 1.417 0 40 BDAB CC1CCN(C(=O)CC2CCN(C)CC2)CC1 74920896 ZOJRAQWENSMNOX-UHFFFAOYSA-N 238.375 1.977 0 40 BDAB COc1ccc(C[C@H](OC)C(=O)O)cc1Cl 213161738 WWGZGPVGQITLHY-JTQLQIEISA-N 244.674 1.991 0 40 BDAB Cc1ccccc1Cn1ccc(CO)n1 217690757 YSQCNVVNQJFTJD-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB O=c1cc(Br)[nH]c2[nH]ccc12 44713360 YTEDESLDWPIUKM-UHFFFAOYSA-N 213.034 1.619 0 40 BDAB Cc1cccc(C[C@H](C(=O)O)N(C)C)c1 41215786 GMYUGWCMVHPYRA-LLVKDONJSA-N 207.273 1.552 0 40 BDAB C[C@@H](c1ccco1)n1cccc(C(=O)O)c1=O 225792426 FTKITPLVKQGYKM-QMMMGPOBSA-N 233.223 1.749 0 40 BDAB CNC(=O)[C@@H]1[C@H]2Cc3c(Cl)cccc3[C@@H]21 527531984 FONBVIVWVFQIFU-INTQDDNPSA-N 221.687 1.972 0 40 BDAB COC(=O)[C@]12C[C@H]1C(=O)c1cc(C)ccc1O2 85392925 WMXCMCSLKSROBV-ZANVPECISA-N 232.235 1.502 0 40 BDAB CC(C)n1ncc2cc(Cl)c(=O)[nH]c21 225814893 QRDMWVTXEDAECK-UHFFFAOYSA-N 211.652 1.959 0 40 BDAB CC(C)C(=O)NCCCN1CCC[C@@H](C)C1 46959543 YNZFHKONUKWBPI-GFCCVEGCSA-N 226.364 1.881 0 40 BDAB CNC[C@H](O)c1ncccc1Br 83329099 SQXPQRXMHBEMEF-ZETCQYMHSA-N 231.093 1.097 0 40 BDAB COCCn1c(N)nc2ccc(C)cc21 87150899 VTJPUZLZFPZOQJ-UHFFFAOYSA-N 205.261 1.573 0 40 BDAB CSCC[C@H](N)C(=O)N1CC[C@H](C)[C@H](C)C1 135096034 DCZNMGLJXQIYNR-AXFHLTTASA-N 244.404 1.571 0 40 BDAB Brc1cccc([C@@H]2CCNC2)n1 44121863 HBVGYHNKCKMQOQ-SSDOTTSWSA-N 227.105 1.921 0 40 BDAB CC[C@@H]([C@H](N)c1ccc(N)cc1)S(C)(=O)=O 96524871 NIIKBCYRVRSINP-WDEREUQCSA-N 242.344 1.092 0 40 BDAB C[C@@H]1CCN(C(=O)CC(=N)O)CC1(F)F 336102116 YKGUCSHZBQIRGJ-ZCFIWIBFSA-N 220.219 1.415 0 40 BDAB c1ccc(Cn2nnnc2N2CCCC2)cc1 91695825 ALMUVBAXJPUODR-UHFFFAOYSA-N 229.287 1.322 0 40 BDAB CCOC(=O)C(=O)C(F)(F)c1ccccc1 95470339 LXWVYLQQOVOBPK-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB CC(C)C[C@@H](N)C(=O)NCC1CC(C)C1 96523455 FXZZMTTULQDXTR-VQXHTEKXSA-N 212.337 1.522 0 40 BDAB C1CO[C@H](CN2CCN[C@H]3CCCC[C@H]32)C1 242543341 JXGJYHMXVRWTCW-RWMBFGLXSA-N 224.348 1.382 0 40 BDAB CCn1cc(CNCc2c(C)cnn2C)c(C)n1 256053803 SXLNABFXQZEPMM-UHFFFAOYSA-N 247.346 1.543 0 40 BDAB CCn1cc(C(=O)OC)c(Br)n1 260799761 RNINIWAQOXVDCY-UHFFFAOYSA-N 233.065 1.452 0 40 BDAB O=S(=O)(NCC(F)(F)F)c1ccccc1 70238166 GCGAVLRUHIMLCV-UHFFFAOYSA-N 239.218 1.527 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCOCC2)c1 53001653 ZRPXLAKVDSPUKT-UHFFFAOYSA-N 223.247 1.607 0 40 BDAB CCOC(=O)C(F)(F)CO[C@H]1CCCCO1 97439040 WBFBXSZZMCPILA-QMMMGPOBSA-N 238.230 1.728 0 40 BDAB CC(C)(C)C(=O)N1C[C@@H]2CN(C3CC3)C[C@H]2C1 585381922 CVZTVWZCTONRGS-QWRGUYRKSA-N 236.359 1.585 0 40 BDAB CC(=O)c1c(F)cccc1N[C@@H](C)CO 91485275 FYKXUYPJDHDXNW-ZETCQYMHSA-N 211.236 1.821 0 40 BDAB CN(C)C(=O)C(C)(C)NC[C@H]1CC=CCC1 95433990 MPCJJSIILVUAIR-NSHDSACASA-N 224.348 1.799 0 40 BDAB Cc1cc(CNC(=O)[C@H]2CCCN2)c(C)s1 96425328 SMKPBBJJDGDJAM-LLVKDONJSA-N 238.356 1.733 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](N)C1 108275358 KAUUUTDOHYYFTF-DTWKUNHWSA-N 214.309 1.733 0 40 BDAB CC(C)OCCCCNC1CSC1 308130754 ASBHUEGWJLRRTN-UHFFFAOYSA-N 203.351 1.897 0 40 BDAB N=C(N)CCN1CCN(Cc2ccccc2)CC1 19423262 TWJWHOUKYDISQR-UHFFFAOYSA-N 246.358 1.130 0 40 BDAB in-vitro O=c1c2nncn2ccn1Cc1ccc(F)cc1 1888890569 RDCNSRNMUKDJSD-UHFFFAOYSA-N 244.229 1.078 0 40 BDAB Cc1c(-c2ccnc3cc(N)nn23)cnn1C 1548918925 RQDNFIXGSXJLIQ-UHFFFAOYSA-N 228.259 1.020 0 40 BDAB COc1ccc(-c2n(O)cc[n+]2[O-])cc1OC 5527355 AWCUPLMDUMBHLM-UHFFFAOYSA-N 236.227 1.043 0 40 BDAB CC(=O)c1cnc(NC[C@@H]2CCCO2)nc1C 14607466 CJNSNNHJZYOYLE-JTQLQIEISA-N 235.287 1.579 0 40 BDAB CCOC(=O)N1[C@@H]2C=C[C@@H](C2)N1C(=O)OCC 17302466 XMAKWQGDHULQOS-DTORHVGOSA-N 240.259 1.529 0 40 BDAB C/C=C\CB(O)OC(C)(C)C(C)(C)O 169980507 VNSNMAAHIZDIIG-SREVYHEPSA-N 200.087 1.609 0 40 BDAB NC(=O)[C@H]1CCN(C/C=C/c2ccc(F)cc2)C1 157169252 KQOYTHSIUBQRKP-ISUDXETCSA-N 248.301 1.646 0 40 BDAB CC(C)n1ncc([C@@](C)(O)C(F)(F)F)c1N 20281928 SGQRRCWCUPKHQG-MRVPVSSYSA-N 237.225 1.816 0 40 BDAB in-vitro O=C(Nc1ccon1)[C@H]1CCc2[nH]cnc2C1 225510213 SHEKNRYQGOXUHZ-ZETCQYMHSA-N 232.243 1.141 0 40 BDAB COC(=O)c1cc(C)c(C)cc1C(=O)OC 32231876 BMODQQWZCVNPKL-UHFFFAOYSA-N 222.240 1.877 0 40 BDAB Cc1nsc(O[C@H]2Cc3ccccc3[C@@H]2N)n1 585652149 LHHWWERXNWWLKT-QWRGUYRKSA-N 247.323 1.850 0 40 BDAB Cc1ncnc(O[C@H]2CN3CCC2CC3)c1C 585652671 RTHIGZRMLHMPGQ-LBPRGKRZSA-N 233.315 1.566 0 40 BDAB Nc1ncccc1C(=O)NCc1ccccc1F 50201673 RURFIXGHAHSWFL-UHFFFAOYSA-N 245.257 1.733 0 40 BDAB Cc1noc(C)c1CNCc1cccnc1 20253306 JDMLHLAQWDBGKU-UHFFFAOYSA-N 217.272 1.976 0 40 BDAB Cc1nc(COc2ccccc2C(N)=O)no1 31638366 ZNIQVQSWVKXMFY-UHFFFAOYSA-N 233.227 1.056 0 40 BDAB CCOc1ncccc1CNC(=O)NC1CC1 32794801 BKZWLODOHRPJCX-UHFFFAOYSA-N 235.287 1.442 0 40 BDAB COCCCNC(=O)Cc1c[nH]c2ccccc12 21896243 XJBIYILZACPDFV-UHFFFAOYSA-N 246.310 1.863 0 40 BDAB CCOC(=O)c1nc(SC)sc1N 330032 ZJXFQQXJWBFONT-UHFFFAOYSA-N 218.303 1.624 0 40 BDAB CC(=O)O[C@H](C(=O)N1CCCC1)c1ccccc1 481012 GWYDONMVCVYYES-ZDUSSCGKSA-N 247.294 1.913 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)c1nc(N)nnc12 4228212 MMESDULMBDZEAG-UPONEAKYSA-N 204.277 1.629 0 40 BDAB CC[P@@](=O)(CC(=O)O)c1ccccc1 6371578 VTZNAJWGCDMBJV-CQSZACIVSA-N 212.185 1.780 0 40 BDAB O=C(N[C@H]1CCc2ccccc21)N1CCOCC1 54392292 JBAGPHBXTSJCMM-ZDUSSCGKSA-N 246.310 1.716 0 40 BDAB Cc1nonc1NC(=O)COc1ccccc1 3096200 QHVVTRSHBSOFGF-UHFFFAOYSA-N 233.227 1.396 0 40 BDAB Cn1ccnc(Sc2ccc(O)cc2)c1=O 61752463 MLTMBQFOTQZCPW-UHFFFAOYSA-N 234.280 1.637 0 40 BDAB C=Cn1nnc(NC(=O)c2ccc(CC)cc2)n1 10119531 LMVOMLOTORNVKM-UHFFFAOYSA-N 243.270 1.588 0 40 BDAB CCNCc1ccc(OC)c(OC)c1OC 8227271 OWHOFIFFBFNJLO-UHFFFAOYSA-N 225.288 1.822 0 40 BDAB O=C(O)c1c[nH]c(CCc2ccccc2)n1 51170686 AIJIZYHCPGYPLP-UHFFFAOYSA-N 216.240 1.893 0 40 BDAB CC(C)CCN1NC2(CCCC2)NC1=S 9189223 LLGHTOULTQUHEJ-UHFFFAOYSA-N 227.377 1.998 0 40 BDAB N[C@@H](C(=O)O)[C@@H](c1ccccc1)C(F)(F)F 3223718 HCFBWJOBUKKGCG-HTQZYQBOSA-N 233.189 1.744 0 40 BDAB Cc1ccc(C(=O)NCC[C@@H](C)C(=O)O)o1 87632508 JYRFIVFYLAGEGD-SSDOTTSWSA-N 225.244 1.429 0 40 BDAB O=C(OC[C@H]1CCCCO1)c1cnccn1 57965393 YDWWKHKONQESMH-SECBINFHSA-N 222.244 1.203 0 40 BDAB CCCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 2084145 MTOZLYBOVULJLR-QWRGUYRKSA-N 239.315 1.960 0 40 BDAB CN1CCN(CCCNc2ccccc2)CC1 27733811 BJCLZKCNAGIHQF-UHFFFAOYSA-N 233.359 1.736 0 40 BDAB CC(C)(C)c1nc(CS(C)(=O)=O)cs1 58630257 MGQHHDROHNBHEB-UHFFFAOYSA-N 233.358 1.985 0 40 BDAB CCOC(=O)[C@@](C)(O)c1ccc(F)cc1 50976068 VQLZJDSUZRNHGT-NSHDSACASA-N 212.220 1.596 0 40 BDAB OCCN[C@H]1CCCN(Cc2ccccc2)C1 36904566 LFAKEOCEKASBCZ-AWEZNQCLSA-N 234.343 1.233 0 40 BDAB CN1C(=O)c2ccccc2C12CCNCC2 38859077 GVYSKSPENJXYRW-UHFFFAOYSA-N 216.284 1.351 0 40 BDAB CCOC(=O)C1(NC(=O)OC(C)(C)C)CCC1 38813772 RISAKARUJJDFTJ-UHFFFAOYSA-N 243.303 1.997 0 40 BDAB C(=C/c1ccccc1)\CN1CCCNCC1 22938519 PRSUIGUMFYZTCX-XBXARRHUSA-N 216.328 1.995 0 40 BDAB COCCN(C)C(=O)Nc1cccc(C)n1 96013077 XPPKITOSDZYVTP-UHFFFAOYSA-N 223.276 1.500 0 40 BDAB Cc1n[nH]cc1CNC[C@H](C)Cn1cccn1 65519743 LZDMVNYOQVVNNR-JTQLQIEISA-N 233.319 1.341 0 40 BDAB Cc1nnc(NC(=O)c2ccoc2)s1 24476631 KTVRKBQQOWCEKR-UHFFFAOYSA-N 209.230 1.692 0 40 BDAB CN(C)C(=O)CCSC(=S)N1CCCC1 4740847 ZEBOTBPDXKVCLC-UHFFFAOYSA-N 246.401 1.579 0 40 BDAB O=C(Cc1cnn(-c2ccccc2)c1)NC1CC1 14848551 DOGOELRTKAMNQT-UHFFFAOYSA-N 241.294 1.693 0 40 BDAB CCCCS(=O)(=O)Nc1ncccc1C 5868751 PDUDAVUBHORMJR-UHFFFAOYSA-N 228.317 1.932 0 40 BDAB CCOC[C@@H]1CNCc2c1cnn2CC1CC1 306142156 WRPPYGQZIIULAY-NSHDSACASA-N 235.331 1.516 0 40 BDAB CCOC(=O)CCc1cnc(OCC)nc1 91252432 QOFPKSYRUQRFJI-UHFFFAOYSA-N 224.260 1.371 0 40 BDAB in-vitro CCOC(=O)N[C@H]1CCCN(C(C)C)C1 69420500 KHVVZBSVTGSRKB-JTQLQIEISA-N 214.309 1.605 0 40 BDAB CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCSC1 70252409 JEKWELRMKGFLAD-MNOVXSKESA-N 229.345 1.519 0 40 BDAB CONC(=O)N[C@@H](Cc1ccccc1)C1CC1 71914965 XHGOKCIWUONUTN-LBPRGKRZSA-N 234.299 1.868 0 40 BDAB CC(C)(C)OC(=O)N1CC(=CC(=O)O)C1 88611630 WUQWIJLITMLESN-UHFFFAOYSA-N 213.233 1.248 0 40 BDAB in-vitro CCCCCNC(=O)CCCn1ccnc1 72274534 XTBXGDHXKXTKAZ-UHFFFAOYSA-N 223.320 1.970 0 40 BDAB O=C(c1cc(-c2ccncc2)[nH]n1)N1CCCC1 74630143 DTAGVTPZMGJJLC-UHFFFAOYSA-N 242.282 1.708 0 40 BDAB COC[C@](C)(O)C(=O)N(C)Cc1ccccc1 75109855 AUQJCEOCRLSIJJ-ZDUSSCGKSA-N 237.299 1.042 0 40 BDAB COC(=O)C[C@H]1CSCCN1CC=C(C)C 89914121 AMYRDBHCSHSKHK-NSHDSACASA-N 243.372 1.933 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2nc[nH]n2)C1(C)C 26259190 WRORRXUMVNONTP-BDAKNGLRSA-N 234.303 1.982 0 40 BDAB COc1ccc(OC)c(-c2ccc(=O)[nH]n2)c1 26420349 FVRAWAWBEMQJJV-UHFFFAOYSA-N 232.239 1.454 0 40 BDAB CCCC[C@H](CC)[C@H](O)P(=O)(O)O 31350045 GLYRBOZDGLTONH-JGVFFNPUSA-N 210.210 1.699 0 40 BDAB CCN(CC)CCCNCc1ccnn1C 36901124 ORTHAPMCCJKMSS-UHFFFAOYSA-N 224.352 1.242 0 40 BDAB O=C(O)c1nnn(Cc2ccccc2)c1Cl 3844466 WSKMGVNZKHXHLT-UHFFFAOYSA-N 237.646 1.678 0 40 BDAB biogenic COC(=O)CCCc1ccc(CO)cc1 33358716 JNGDIBUNIQTGOX-UHFFFAOYSA-N 208.257 1.675 0 40 BDAB C=Cc1ccc(N2CCN(C=O)CC2)nc1 72225600 NLHCOYBKWBJQDJ-UHFFFAOYSA-N 217.272 1.003 0 40 BDAB CC(C)n1ncc2c1CC[C@H](C(=O)O)C2 75945149 JADMZBNAUXKSGH-QMMMGPOBSA-N 208.261 1.654 0 40 BDAB CCOc1ccc2c(=O)c(C(=O)O)c[nH]c2c1 31761286 RDBMPZCJKYTMER-UHFFFAOYSA-N 233.223 1.625 0 40 BDAB COc1cccc(C(=O)NCC2(O)CCCC2)c1 36110403 FROQUERKJHLVNC-UHFFFAOYSA-N 249.310 1.730 0 40 BDAB CN1CCC(N2CCN[C@H]3CCCC[C@H]32)CC1 218835290 WEDOSQOFDUQFFJ-UONOGXRCSA-N 237.391 1.297 0 40 BDAB O=C(O)CCc1nc(Cc2ccccc2)no1 32627881 IINWBGQLOLGBLM-UHFFFAOYSA-N 232.239 1.678 0 40 BDAB CC1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 34926435 LGBUOOLBRZNYSG-UWVGGRQHSA-N 239.315 1.602 0 40 BDAB CC(C)=CC(=O)N1CCC[C@H](C(=O)O)C1 34972124 QDERJEQABJIQNQ-VIFPVBQESA-N 211.261 1.276 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)c1nccnc1N 44915737 GLQCJQWAXYHJDR-MRVPVSSYSA-N 246.270 1.013 0 40 BDAB CC(C)CCC[C@H](O)[C@@H]1C[C@H](CO)OC1=O 72319870 DRHZNTAKNLCGTI-VWYCJHECSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro CN1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1 39348980 TWPUPYDZIUZHII-OKILXGFUSA-N 216.328 1.680 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1ccc(Cl)cc1 70949938 LYZBIMBIEKWBGK-LLVKDONJSA-N 238.718 1.822 0 40 BDAB Cc1ccc(-c2ccn(CCN)n2)cc1 72206333 APLDDNDHAFFMHO-UHFFFAOYSA-N 201.273 1.817 0 40 BDAB CCO[C@@H](Cc1ccccc1F)C(=O)O 220172920 UTLDNMZSHQMVQA-JTQLQIEISA-N 212.220 1.858 0 40 BDAB O=C(CCN1CCC[C@@H](CO)C1)c1ccccc1 43220485 XWPDSOSNNQNOSM-CYBMUJFWSA-N 247.338 1.964 0 40 BDAB Cc1noc(C)c1C(=O)N(C)C[C@@H](C)C(=O)O 42695048 AADGXVFAHDRZCK-ZCFIWIBFSA-N 240.259 1.084 0 40 BDAB O=C(O)c1ccnc(-c2ccncc2)c1 47214422 XZCBORXPZNDETL-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB CN(CC1(C)CNC1)C(=O)OC(C)(C)C 83254919 PNZOHZRCUPJUMN-UHFFFAOYSA-N 214.309 1.463 0 40 BDAB Cn1cc(C(=O)O)c(-c2nccs2)n1 83142623 HPYDUVDIEJNCMF-UHFFFAOYSA-N 209.230 1.242 0 40 BDAB CCn1ncc2c1N[C@@H](C)C[C@@H]2C(=O)OC 225812765 XWVMRHPWSOGOLT-YUMQZZPRSA-N 223.276 1.364 0 40 BDAB CN1Cc2[nH]nc(COCC3CC3)c2C1 96260215 ULACBHFZZQLWIZ-UHFFFAOYSA-N 207.277 1.282 0 40 BDAB COC[C@@H]1CN(C(=O)NCC(C)(C)C)CCO1 96439399 QBQLNGYWNHPVJR-JTQLQIEISA-N 244.335 1.089 0 40 BDAB CCSCC[C@H](C)NC(=O)[C@@H]1CCCO1 96433051 WEOCRBGTQFHYLM-UWVGGRQHSA-N 231.361 1.813 0 40 BDAB CCCC[C@@H](C(=O)OC(C)(C)C)[C@H](N)C(=O)O 91365413 MHFVLQPXHMOQNR-BDAKNGLRSA-N 245.319 1.546 0 40 BDAB O=C(O)C(F)(F)c1ccccc1[N+](=O)[O-] 143450548 RZMOZIUPTANIFH-UHFFFAOYSA-N 217.127 1.771 0 40 BDAB CCS(=O)(=O)[C@@](C)(Cl)C(=O)C1CC1 96518380 KMCAPXPIDHFZPM-MRVPVSSYSA-N 224.709 1.355 0 40 BDAB CC(=O)C1(C(=O)NCc2ccccc2)CC1 95830585 LPBGWBQVWDCUHX-UHFFFAOYSA-N 217.268 1.672 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@@H]1c1ccc(F)cc1 256052230 MMESDOYNVGBLPW-GHMZBOCLSA-N 220.247 1.199 0 40 BDAB c1cc(-c2ccc(C[C@H]3CCNC3)cn2)n[nH]1 257325270 WSFBPNTVXJCQMF-LLVKDONJSA-N 228.299 1.624 0 40 BDAB COC(=O)CC(C)(C)CC(C)(C)CN 256052923 PERLXWQTHPTKBX-UHFFFAOYSA-N 201.310 1.951 0 40 BDAB CN(C)CCCNCc1cnn(CC(F)F)c1 256052125 LZUNUASEJCXHGC-UHFFFAOYSA-N 246.305 1.190 0 40 BDAB C[C@@](O)(c1cccc(CN)c1)C(F)(F)F 256052778 OPYXESNODAYKJC-SECBINFHSA-N 219.206 1.915 0 40 BDAB FC1(F)CCN(Cc2ncc[nH]2)CC1 257218643 DDYMSNYVRKGJHC-UHFFFAOYSA-N 201.220 1.641 0 40 BDAB O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H](O)C1 35187097 TXWHPOMDBAKZJO-LLVKDONJSA-N 244.294 1.765 0 40 BDAB Nc1cc(-c2ccc3c(c2)CCO3)[nH]n1 50892303 LYDIFNSZOYPING-UHFFFAOYSA-N 201.229 1.594 0 40 BDAB C[C@H]1CO[C@H](C)CN1CC(=O)NC1CCCC1 249063482 RXYZZDRNWCFDCD-WDEREUQCSA-N 240.347 1.154 0 40 BDAB CCc1cc(NC(=O)c2ccccn2)nc(C)n1 76041139 PMZYFTUQBKAFRZ-UHFFFAOYSA-N 242.282 1.995 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CN)C1 39093831 IHGSPMZBMBIGHI-DTWKUNHWSA-N 214.309 1.639 0 40 BDAB NC(=O)Nc1nc(-c2ccccc2)no1 393789 LMIXYJYVSQYMNF-UHFFFAOYSA-N 204.189 1.227 0 40 BDAB O=S(=O)(NCc1ccsc1)C1CC1 38586500 KCEUZKHCBNVZEH-UHFFFAOYSA-N 217.315 1.330 0 40 BDAB C=CCCC(=O)N[C@@](C)(CC)CC(=O)O 95970237 MRPYLOJBLLVKJS-NSHDSACASA-N 213.277 1.712 0 40 BDAB O=C(NCC(F)(F)F)c1cc(C2CC2)on1 32903850 KMWMDEWUSZNOHZ-UHFFFAOYSA-N 234.177 1.844 0 40 BDAB CCNC(=O)Nc1ccc(C(=O)OC)cc1 35154354 YFUWJUGHWPMVFN-UHFFFAOYSA-N 222.244 1.615 0 40 BDAB CO[C@H]1CCON1C(=O)c1ccccc1 5853027 CBVVBUODFKHGEQ-JTQLQIEISA-N 207.229 1.437 0 40 BDAB Nc1cccc(C(=O)NC[C@H]2CCCO2)c1 12138125 LPRUUUWIXZFJRB-LLVKDONJSA-N 220.272 1.178 0 40 BDAB O=C(NCc1cccnc1)c1cccnc1 13208173 CTYJYIUAVUAELH-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB Nc1ccc(=O)n(Cc2cccc(F)c2)c1 19403201 HRYQJTLAUQPERA-UHFFFAOYSA-N 218.231 1.618 0 40 BDAB C/C=C/COC(=O)[C@H](C)OC(=O)OCC 1599043 AEEDICGMYWCZQZ-JQTRYQTASA-N 216.233 1.667 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@H]1CSC[C@@H]1O 12031751 QFDAGCYGQUDEAG-KZQRZKTQSA-N 249.335 1.292 0 40 BDAB CC(=O)N1CCC(Oc2ccnc(C)n2)CC1 585147042 VZZYSUMMTHGDOW-UHFFFAOYSA-N 235.287 1.175 0 40 BDAB O[C@H]1CN(C2CCCCC2)CC[C@@]12CCCO2 2037849944 SMHCLDWNKVHYTQ-KBPBESRZSA-N 239.359 1.935 0 40 BDAB CC[C@H](C)C(=O)NC[C@H]1CCCN1CC 40488085 NYDVHDSMUUGSIO-WDEREUQCSA-N 212.337 1.633 0 40 BDAB Cc1ccc(CNC(=O)N(CCO)C2CC2)cc1 40513563 ZKCSQNARWJMOBN-UHFFFAOYSA-N 248.326 1.661 0 40 BDAB COC(=O)N(C)CC(=O)NC1CCCCCC1 40515688 PVRDNKARCMSNKF-UHFFFAOYSA-N 242.319 1.524 0 40 BDAB CCn1ccnc1CNc1nc(C)cc(C)n1 32541632 UVIICMWOMQIUOI-UHFFFAOYSA-N 231.303 1.922 0 40 BDAB C[C@H]1CCN(C(=O)c2cccc(N)n2)[C@H](C)C1 51752150 USJYKSBVEBTSMP-VHSXEESVSA-N 233.315 1.924 0 40 BDAB NC[C@@H](O)c1ccc(OC(F)F)cc1 21948594 OSJPAJKRRGXALE-MRVPVSSYSA-N 203.188 1.280 0 40 BDAB in-vitro Nc1cccc(OCC(=O)N2CCCC2)c1 22146716 UIQIQMDWGKDTMP-UHFFFAOYSA-N 220.272 1.270 0 40 BDAB in-vitro O=C(Cc1ccc2c(c1)OCCO2)N1CCCC1 22250914 KPKLJRHZMRDWIQ-UHFFFAOYSA-N 247.294 1.623 0 40 BDAB CCCC(=O)Nc1ccc2c(c1)NC(=O)CO2 12295958 UAFXYAFYLMOGBN-UHFFFAOYSA-N 234.255 1.756 0 40 BDAB COC1(NS(=O)(=O)c2ccc(C)cc2)CC1 1590660 JUKKQIUFPIGYHB-UHFFFAOYSA-N 241.312 1.410 0 40 BDAB COC(OC)[C@@]1(C)CC[C@H](C)[C@@H](OC)O1 1669389 HYZFNYVRJLIFGQ-ATZCPNFKSA-N 218.293 1.783 0 40 BDAB Cc1cc2[nH]cc(C(=O)O)c(=O)c2cc1C 8728919 HGVMKCFQPWFEJM-UHFFFAOYSA-N 217.224 1.843 0 40 BDAB O=C(c1ccccc1)N1CCC[C@@H](CO)C1 3100378 RBCXTGBKJQBEKI-LLVKDONJSA-N 219.284 1.531 0 40 BDAB in-vitro CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 100923328 IKLSQBFKMHKBBC-ZRUAGYDASA-N 222.240 1.540 0 40 BDAB CO[C@@H]1CCCN(C(=O)c2ccncc2F)C1 226225384 HWOVXMZKHARBEK-SECBINFHSA-N 238.262 1.472 0 40 BDAB Nc1ccc2nc(Br)cn2c1 107152301 OEWCFXBUUGMAQF-UHFFFAOYSA-N 212.050 1.679 0 40 BDAB CCn1nc(C)c2ncnc(N3CCCC3)c21 57280116 FPMHIMIWBQGXDS-UHFFFAOYSA-N 231.303 1.755 0 40 BDAB Nc1ccccc1CC(=O)NCC1CC1 20155728 SFIMBCYYNMXDAE-UHFFFAOYSA-N 204.273 1.338 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)[C@@H]2CC(=O)O 100099449 LWVQRKXAZCLJPX-FWSPBBIJSA-N 212.289 1.894 0 40 BDAB COc1ccc(C)cc1NC(=O)c1c[nH]nc1N 26475639 RCUJQDRLFHGGRM-UHFFFAOYSA-N 246.270 1.561 0 40 BDAB Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1 11731207 XPZPDDGICKTAEC-UHFFFAOYSA-N 233.252 1.827 0 40 BDAB C[C@@H](O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 82968247 OBQVQGZTFXIGLW-RKDXNWHRSA-N 215.293 1.624 0 40 BDAB CCc1nc(CC)n2c(=O)n(C3CC3)nc2c1C 67245704 FSCJIDOYZVHNOU-UHFFFAOYSA-N 246.314 1.659 0 40 BDAB CCS(=O)(=O)Nc1ccccc1C(=O)OC 5392657 MHDWKMAJDVQLMC-UHFFFAOYSA-N 243.284 1.235 0 40 BDAB C=CCOC(=O)/C(C#N)=C/c1ccc(C(=O)O)[nH]1 96055589 AZEORJSZNNSUNR-SOFGYWHQSA-N 246.222 1.349 0 40 BDAB Cc1ccc(-c2nc([C@H]3COCCN3)no2)cc1 96001483 MEKUNUSPSSYDTD-LLVKDONJSA-N 245.282 1.706 0 40 BDAB COC(=O)C[C@@H](CN)c1ccccc1OC 4811719 HZLPWKSRUBDMFI-VIFPVBQESA-N 223.272 1.301 0 40 BDAB Ic1cc2n(c1)CCOC2 115294948 BOAWGKKXSHDRPJ-UHFFFAOYSA-N 249.051 1.623 0 40 BDAB Cc1ccc(C)n1[C@H](Cc1c[nH]cn1)C(=O)O 4992587 GCJOIMVYIJUXHG-LLVKDONJSA-N 233.271 1.696 0 40 BDAB Fc1cccc(OCCNCCn2cccn2)c1 70039701 JISCDLXMPFGZJZ-UHFFFAOYSA-N 249.289 1.691 0 40 BDAB C[C@@H](OC(=O)CCNC(=O)C1CCC1)C1CC1 71803619 FZNXVBZINFANOF-SECBINFHSA-N 239.315 1.635 0 40 BDAB O=C(NC1CC=CC1)N[C@H](CO)c1ccccc1 95995114 UXVKRLPTRILCRG-CYBMUJFWSA-N 246.310 1.738 0 40 BDAB Cc1oncc1NC(=O)[C@@H]1C[C@@H]1C1CC1 95979214 HMSIWNWZLLADLP-RKDXNWHRSA-N 206.245 1.968 0 40 BDAB CNC(=O)c1cnc(-c2ccco2)s1 89392177 MQKBATSXPCADMU-UHFFFAOYSA-N 208.242 1.763 0 40 BDAB CS(=O)(=O)N[C@H]1CCOC2(CCCCC2)C1 89486682 AYJBAKYFPGQPII-JTQLQIEISA-N 247.360 1.418 0 40 BDAB CON(C)C(=O)c1cc(C)n(C(C)(C)C)n1 89600838 HVXPFSKPDTVWDZ-UHFFFAOYSA-N 225.292 1.580 0 40 BDAB Cc1nnc2ccc(N[C@H]3C=CCCC3)nn12 89740958 BNGFSDKWNOAELE-JTQLQIEISA-N 229.287 1.953 0 40 BDAB CC(=O)c1c(C)cccc1NCc1ncnn1C 125070180 PCDFFSKKPJHSQU-UHFFFAOYSA-N 244.298 1.938 0 40 BDAB OCCn1c([C@@H]2CCCN2)nc2ccccc21 37900708 RSOBAXZNTAFAPI-NSHDSACASA-N 231.299 1.453 0 40 BDAB COC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 265605 XPJCPQOVGUMVLU-ZJUUUORDSA-N 248.282 1.034 0 40 BDAB biogenic Brc1cnn(C[C@H]2CO2)c1 38054233 YZEDFBDUNHTWBE-LURJTMIESA-N 203.039 1.044 0 40 BDAB COc1cc(C(=O)NC2CC2)ccc1F 75901881 CPXBJVNDGXJAMC-UHFFFAOYSA-N 209.220 1.727 0 40 BDAB CCCC(=O)N1CCC(c2cnccn2)CC1 72350745 ZIPRVYWRSBEYMB-UHFFFAOYSA-N 233.315 1.983 0 40 BDAB O=C(O)CC[P@@H](=O)c1cccc(O)c1 36377928 BNAQBDWZHDPCOH-UHFFFAOYSA-N 214.157 1.052 0 40 BDAB O[C@H]1CCCN(c2ncc(Cl)cn2)C1 72411075 NKMKTZXCAGMULO-QMMMGPOBSA-N 213.668 1.091 0 40 BDAB C[C@H](NS(C)(=O)=O)c1cccs1 48903340 DKKJJLRZZPRVSY-LURJTMIESA-N 205.304 1.358 0 40 BDAB N[C@@]1(C(=O)O)Cc2ccc(Cl)cc2C1 45228520 HBEFHUVCZDCVQM-JTQLQIEISA-N 211.648 1.221 0 40 BDAB CCNC(=O)C1(c2ccccc2)CCOCC1 41749999 XLASYNUGKJBWLE-UHFFFAOYSA-N 233.311 1.871 0 40 BDAB CC(C)C[C@H](C(=O)O)[C@H](O)C(F)(F)F 199563135 HLFFBRWLHAWACM-WDSKDSINSA-N 214.183 1.657 0 40 BDAB Cn1cc(NC(=O)[C@@H]2CC=CCC2)cn1 40510932 XQNUNYQTUDHJGF-SECBINFHSA-N 205.261 1.715 0 40 BDAB CCOC(=O)C[C@H]1CCO[C@@H]1OCC 85397178 MHAPELXMSNWURG-SCZZXKLOSA-N 202.250 1.339 0 40 BDAB COc1cc(C(=O)Nc2nccs2)ncn1 225527049 HYGJTPRSHBWHAI-UHFFFAOYSA-N 236.256 1.194 0 40 BDAB COc1ccc(Br)nc1C(=O)O 84312948 KRGGGVKGKFLABG-UHFFFAOYSA-N 232.033 1.551 0 40 BDAB CC(=O)N1C[C@@H](C)O[C@H](c2ccccc2)C1 41421346 OKEZEKZIODUEIN-MFKMUULPSA-N 219.284 1.995 0 40 BDAB O=C(NC1CNC1)c1ccc(Cl)s1 85255714 KXQRLAKUMPXHHV-UHFFFAOYSA-N 216.693 1.103 0 40 BDAB CC[C@@H]1c2ccccc2CCN1C(=O)CN 83888223 PBIPVBPCIHTVJH-GFCCVEGCSA-N 218.300 1.481 0 40 BDAB COc1cccnc1O[C@@H]1CCCNC1 95483722 RIGPLEKVAMZBAG-SECBINFHSA-N 208.261 1.221 0 40 BDAB Cc1cnn2c(C(=O)O)cc(C(C)C)nc12 95098665 FSOFGTWHRNDIFR-UHFFFAOYSA-N 219.244 1.859 0 40 BDAB CC[C@H](C)C(=O)NC[C@H](C)CC1(C)OCCO1 96418655 DKAQSQLVARVJJG-MNOVXSKESA-N 243.347 1.938 0 40 BDAB NCCn1nccc1-c1ccc(F)cc1 96527681 MBHNJWLAWVTEAP-UHFFFAOYSA-N 205.236 1.648 0 40 BDAB C[C@@H](C(=O)c1cccc(F)c1)S(C)(=O)=O 96517993 FMCHBNLMILCSME-ZETCQYMHSA-N 230.260 1.442 0 40 BDAB CN(CCC1CCCCC1)S(C)(=O)=O 98009355 LCSYOKJQJSEIIF-UHFFFAOYSA-N 219.350 1.848 0 40 BDAB Cc1ccc(N[C@@H]2CO[C@]3(CCCNC3)C2)nn1 96223704 RQDDJTWDUQIPHR-WCQYABFASA-N 248.330 1.108 0 40 BDAB Cc1noc(C)c1CN1CC[C@H]2NC(=O)CC[C@@H]21 96056443 FXICUZAPLUJZOB-NEPJUHHUSA-N 249.314 1.144 0 40 BDAB CO[C@H]1CSC2(C1)CN(C(=O)C1(F)CC1)C2 575402396 CFPUBYWGLIVPNC-MRVPVSSYSA-N 245.319 1.221 0 40 BDAB O=C1CC[C@]2(CCCN(Cc3ncc[nH]3)C2)O1 585282834 IIZKRKNGWSLZMW-LBPRGKRZSA-N 235.287 1.081 0 40 BDAB Cn1nc(NC(=O)OC(C)(C)C)cc1N 675051288 OZFJXZMYQQRIFF-UHFFFAOYSA-N 212.253 1.349 0 40 BDAB O=C(NCC(F)F)N1CC[C@@]2(CO)CCC[C@@H]12 888291305 PXPQXMHHVVWMAJ-LDYMZIIASA-N 248.273 1.198 0 40 BDAB Cc1cc(CS[C@H](C)C(N)=O)no1 48675380 VBWIBOURWHICQW-ZCFIWIBFSA-N 200.263 1.090 0 40 BDAB CCNC(=O)c1ccc(N(C)C)c(F)c1 49493025 DKFKPKCWATUBSJ-UHFFFAOYSA-N 210.252 1.641 0 40 BDAB CCCCc1cc(NC(=O)[C@H]2CCOC2)[nH]n1 49496456 JXXNHGPNPGOQCY-VIFPVBQESA-N 237.303 1.727 0 40 BDAB CCOC(=O)C(=O)[C@@H]1CCCCCC1=O 39433851 DSAQODDOKVVBMA-MRVPVSSYSA-N 212.245 1.268 0 40 BDAB in-vitro C[C@@H](c1ccccc1)[C@@H](C)NCC(N)=O 97048977 MPAUKSZYXUXQRL-NXEZZACHSA-N 206.289 1.254 0 40 BDAB COc1ccc(-c2nsc(N)n2)cc1 8917392 HAFHXRBEIXJLBW-UHFFFAOYSA-N 207.258 1.796 0 40 BDAB in-vitro CC(=O)OCC[C@@H](OC(C)=O)c1ccccn1 5421038 UGXGFKYGAPFDBK-GFCCVEGCSA-N 237.255 1.639 0 40 BDAB CC[N+]1=C2Sc3ccccc3N2C[C@@H](O)C1 12341667 STEZUGZMSNHUFL-VIFPVBQESA-N 235.332 1.362 0 40 BDAB CCc1cc(CN2CCC(N)CC2)on1 12398767 PVFZXSUFRONJHM-UHFFFAOYSA-N 209.293 1.160 0 40 BDAB Cn1nc([C@@H]2CCCNC2)c2cccnc21 19686106 ZLLYALSPOVQFQZ-SECBINFHSA-N 216.288 1.435 0 40 BDAB Cc1cc(C(=O)N2CCSCC2)ccc1N 20256788 RNTJJHCRCMMFNH-UHFFFAOYSA-N 236.340 1.766 0 40 BDAB in-vitro O=C(Nc1ncccc1O)c1ccncc1 22263213 TUXYUMZHRJMNQB-UHFFFAOYSA-N 215.212 1.435 0 40 BDAB Cc1cc(=NC[C@H]2CCc3nccn3C2)[nH]cn1 547746517 CTSHBJVTSJYXPM-LLVKDONJSA-N 243.314 1.078 0 40 BDAB O=C(c1ncccn1)[C@H]1COc2ccccc2O1 28285950 YVLKUAKZYMXZTE-LLVKDONJSA-N 242.234 1.499 0 40 BDAB CCCN1CCN(C(=O)c2cccc(C)n2)CC1 32909318 WVNSIUGQKQBBTI-UHFFFAOYSA-N 247.342 1.558 0 40 BDAB O=C(Cn1cccn1)N1CCCCCC1 40487795 JMCYUMSPRUPMPF-UHFFFAOYSA-N 207.277 1.286 0 40 BDAB CC(=O)O[C@H]1[C@@H]2CC[C@@H]1[C@H](OC(C)=O)C2 100913016 LNTSWTDQYLJUEX-DBIOUOCHSA-N 212.245 1.280 0 40 BDAB in-vitro Cn1cc(C(=O)NC2CCCCC2)cn1 32747696 UALLPRJYBAPGPE-UHFFFAOYSA-N 207.277 1.483 0 40 BDAB Cc1ccc(C(=O)N2CCN(C)CC2)cc1F 32780612 RWDYZPPVQFXUHD-UHFFFAOYSA-N 236.290 1.522 0 40 BDAB COc1cc2nccc(N(C)C)c2cc1C(N)=O 1857794376 STFQXOZOJSKPLZ-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB C[C@H](O)CCc1nc2ccc(N)cc2[nH]1 333227 PKDKOMSASKISIZ-ZETCQYMHSA-N 205.261 1.459 0 40 BDAB Cc1nsc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)n1 104225729 MXKFIQLZPWLJIK-XHNCKOQMSA-N 235.312 1.997 0 40 BDAB C=Cn1nnc(NC(=O)c2ccc(C)cc2)n1 10119528 IRYQBNUFTWUNIG-UHFFFAOYSA-N 229.243 1.334 0 40 BDAB CCN(CC)C(=O)CN1CCC(C)CC1 42975678 NZTQWARXJTUAFN-UHFFFAOYSA-N 212.337 1.587 0 40 BDAB CCC(=O)NC[C@H]1CN(c2ccccc2)C(=O)O1 8736733 WGGDXESKIRGLIY-NSHDSACASA-N 248.282 1.538 0 40 BDAB Cc1[nH]c2c(C(=O)NC[C@H](C)O)cccc2c1C 97177887 QXJGMALZEVVLGR-QMMMGPOBSA-N 246.310 1.895 0 40 BDAB CON(C)C(=O)c1[nH]c(C)c(C(C)=O)c1C 25461990 NEDLPOSHGXHQDU-UHFFFAOYSA-N 224.260 1.468 0 40 BDAB C[C@H]1CN(Cc2nc(C3CC3)no2)C[C@@H](C)O1 43999544 DXEHNQOFOJCSDQ-DTORHVGOSA-N 237.303 1.556 0 40 BDAB O=C(O)CCCS(=O)(=O)Cc1ccccc1 26424203 LLDRPAWRVOITSC-UHFFFAOYSA-N 242.296 1.466 0 40 BDAB COC(=O)C(C)(C)CN[C@@H]1CCSC1 97108504 RZIFAMSVSRJQTH-MRVPVSSYSA-N 217.334 1.281 0 40 BDAB O=C(N[C@H]1CCNC1)c1nccc2ccccc12 52092886 AWZGTZIVGDPJRS-NSHDSACASA-N 241.294 1.327 0 40 BDAB O=C1NC(=O)/C(=C\c2cc(Cl)ccc2O)N1 101950858 MTRZKJJPKVYORW-QPJJXVBHSA-N 238.630 1.226 0 40 BDAB CCO[C@@H](CNC)c1cccc(OC)c1 50482200 JNOKYQVDLQJNHT-LBPRGKRZSA-N 209.289 1.992 0 40 BDAB O=C(NCC1CC1)[C@H]1C[C@@H]1c1ccncc1 58223693 JCAASTUDBSCMBE-NEPJUHHUSA-N 216.284 1.711 0 40 BDAB N[C@H]1CCN(C(=O)Nc2ccccc2)C1 50228872 MFYRCAHFLPMSEM-VIFPVBQESA-N 205.261 1.252 0 40 BDAB NC(=O)CCSc1nnc(NC2CC2)s1 10665870 RSIYRYOSVRUDIO-UHFFFAOYSA-N 244.345 1.080 0 40 BDAB N[C@H](CC(=O)O)c1ccc(Cl)s1 2387391 OWUUKJDYHDUZTR-SCSAIBSYSA-N 205.666 1.876 0 40 BDAB in-vitro Cc1n[nH]c(C)c1NC(=O)CC(F)(F)F 36734138 ALUYAWMBJXQXEG-UHFFFAOYSA-N 221.182 1.917 0 40 BDAB Cc1occc1CN(C)C(=O)c1cccc[n+]1[O-] 49225121 HVGLGURTGBSUPD-UHFFFAOYSA-N 246.266 1.494 0 40 BDAB CCOc1cc(C(=O)OC)ccc1OC 38997153 PCDOQKFPBWQJCT-UHFFFAOYSA-N 210.229 1.881 0 40 BDAB O=C(O)C[C@@H]1CC(=O)c2ccccc2C1 39427950 BAOVNJKOIFSIGM-QMMMGPOBSA-N 204.225 1.906 0 40 BDAB C[C@](N)(C(=O)O)c1cc(F)ccc1F 19483892 XVZWLQXESCERMO-SECBINFHSA-N 201.172 1.223 0 40 BDAB biogenic,in-vitro COc1ccc2c(c1)CCC[C@]2(N)C(=O)O 19487551 DQSOGXBMZXYQOZ-GFCCVEGCSA-N 221.256 1.270 0 40 BDAB biogenic c1cn(-c2cncc(C3CCNCC3)n2)cn1 72344152 MZJVCFVYUOHKNB-UHFFFAOYSA-N 229.287 1.129 0 40 BDAB C[C@@H]1OCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 71478343 XUJUXKBCUVWHIX-JGVFFNPUSA-N 245.275 1.095 0 40 BDAB Cc1ccccc1C(=O)NC1CCNCC1 4910430 YHYHXMIKSDHGEB-UHFFFAOYSA-N 218.300 1.477 0 40 BDAB in-vitro CC[C@@H](C(=O)Nc1ccc(OC)cc1)N(C)C 84718761 KAIQBYOVFPSBLL-LBPRGKRZSA-N 236.315 1.974 0 40 BDAB COCCCNC(=O)c1ccc(Cl)cc1N 20156125 XMHCNIVWFQDUNS-UHFFFAOYSA-N 242.706 1.689 0 40 BDAB Clc1cnc(CN2CCNCC2)s1 83883438 KJCRNCWBXHHYOD-UHFFFAOYSA-N 217.725 1.202 0 40 BDAB CCN1CCN(C(=O)c2ccc(N)c(C)c2)CC1 20220628 IHQALGKGKVVKIB-UHFFFAOYSA-N 247.342 1.355 0 40 BDAB C[S@](=O)c1ccc(CNC2CC2)cc1 75103981 VYCJTMQOSHNHDW-CQSZACIVSA-N 209.314 1.676 0 40 BDAB COCCOc1ccc(C(=O)O)cc1F 20080587 LOUFGTOHKSVJIE-UHFFFAOYSA-N 214.192 1.549 0 40 BDAB O[C@]1(c2nc(-c3ccccn3)no2)CCSC1 125433499 PSBGFGBOYJPYRW-LLVKDONJSA-N 249.295 1.456 0 40 BDAB COc1ccc([C@H]2C[C@H]2C(=O)O)cc1OC 31829285 XABOWSSKARQWCY-RKDXNWHRSA-N 222.240 1.892 0 40 BDAB CNC(=O)c1nc(-c2ccccc2N)oc1C 72208494 PYSQXLVUIFBGKN-UHFFFAOYSA-N 231.255 1.592 0 40 BDAB NC(=O)c1cccc(NC(=O)NCC2CC2)c1 43721968 UHADQANZJRYERR-UHFFFAOYSA-N 233.271 1.317 0 40 BDAB N=C(N)SCc1cccc(C(=O)O)c1 31960048 LCMISVMXSBTBTP-UHFFFAOYSA-N 210.258 1.511 0 40 BDAB NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 36753512 FHJCEXVWFHABPH-UHFFFAOYSA-N 243.310 1.731 0 40 BDAB Cc1nc(O)cc([C@@]2(C)CCCNC2)n1 72344478 VZQHESAZOLVKKP-NSHDSACASA-N 207.277 1.132 0 40 BDAB NCCN(C[C@@H]1COc2ccccc2O1)C1CC1 79421422 GAHSVNYWKDWWNJ-GFCCVEGCSA-N 248.326 1.250 0 40 BDAB COC(=O)[C@@H]1[C@@H]2CC[C@@]1(C(=O)OC)C2(C)C 218261573 LIDAMWABDWTFGS-YVZVNANGSA-N 226.272 1.385 0 40 BDAB CCS(=O)(=O)N1CC[C@H](c2ccccc2)C1 44225347 DIWZEXSGWGBJNV-LBPRGKRZSA-N 239.340 1.826 0 40 BDAB CCOC(=O)[C@@H](CCOC)C(=O)C(F)(F)F 43464414 RXPCRZZJBBPYIV-LURJTMIESA-N 242.193 1.334 0 40 BDAB COc1cc(OCCN(C)C)ccc1N 82523837 ZVONEWZCSGCSMV-UHFFFAOYSA-N 210.277 1.218 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@H]2N)c1OC 82331243 ZKYQIWYYJQYSPJ-GHMZBOCLSA-N 236.315 1.060 0 40 BDAB CNCCc1cc(OC)c(OC)c(OC)c1 1531060 OTXANOLOOUNVSR-UHFFFAOYSA-N 225.288 1.474 0 40 BDAB biogenic,in-vitro COC(=O)c1snnc1-c1ccccc1 223831038 NIGDFLMYKSUKQB-UHFFFAOYSA-N 220.253 1.992 0 40 BDAB COC(=O)c1ccn2c(Cl)cnc2c1 80443061 YGAVUWXJDVMPEI-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)c3ccccc3)C[C@H]2O1 96100130 UTRCOYOQAURDNN-KGYLQXTDSA-N 231.295 1.936 0 40 BDAB Cn1cccc1CN1CCC[C@@]2(CCNC2=O)C1 96073913 FGHSBQBGFUJLMH-CQSZACIVSA-N 247.342 1.127 0 40 BDAB O=C(CCCn1cccc1)N[C@@H]1CCC[C@@H]1O 97104365 FXCYFHOWSQAAFZ-NEPJUHHUSA-N 236.315 1.298 0 40 BDAB C[C@@H](CC(=O)c1ccccc1)NC(=O)CN(C)C 97101905 PRJOLWXGCTXBTD-NSHDSACASA-N 248.326 1.326 0 40 BDAB CCOC(=O)CCc1cccc(C=O)c1 95775077 VWEFFVXBQNGXTG-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB CC(C)Cn1ncnc1[C@@H]1CCCNC1 96524342 ATMYKWUTNPQOAF-SNVBAGLBSA-N 208.309 1.401 0 40 BDAB CC/C=C(\C)c1nc(CC(=O)NC)no1 98019327 CEQSJWFHVDUHKA-FNORWQNLSA-N 209.249 1.171 0 40 BDAB O=C1CCC2(CCNCC2)CN1Cc1ccno1 91951275 NIYIQKSZKSXTLC-UHFFFAOYSA-N 249.314 1.167 0 40 BDAB CC(C)(C(=O)O)[C@@H](O)c1ccc(O)cc1 52267539 FCRPIDBTONMRNW-VIFPVBQESA-N 210.229 1.536 0 40 BDAB in-vitro Cc1cn(C)nc1NCc1cnn(C)c1 256053821 TUULSKPAKUNETK-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1[C@@H]2N 256053930 UEVQWWIIKCKFPR-ZYUZMQFOSA-N 226.320 1.637 0 40 BDAB CCC[C@@H](C)C(=O)N[C@H](C)CC(=O)O 37457916 SPNJJVNKEQUYTK-HTQZYQBOSA-N 201.266 1.402 0 40 BDAB NC(=O)c1cccc(CN[C@H]2CCCC[C@@H]2O)c1 52013223 OFVDFTCQTUPUCU-STQMWFEESA-N 248.326 1.179 0 40 BDAB Cc1cccc(C(=O)N2CCNC[C@@H]2C)c1C 54370662 DBJNMUQVHJCAIB-NSHDSACASA-N 232.327 1.737 0 40 BDAB O[C@H]1CCCC[C@@H]1N1CCSCC1 37693673 RFNFOMXRJQQRMJ-UWVGGRQHSA-N 201.335 1.339 0 40 BDAB Cc1ccc(CNC(=O)Nc2cn[nH]c2)n1C 89652239 MPXCOUVGWZRMIP-UHFFFAOYSA-N 233.275 1.378 0 40 BDAB O[C@]1(C(F)(F)F)CCN(Cc2cccnc2)C1 81068166 YVZNOLRUVOTZKQ-SNVBAGLBSA-N 246.232 1.581 0 40 BDAB CC(C)[C@H](C)NCc1nncn1C(C)C 90038401 DIHOJEPZWZYKSF-JTQLQIEISA-N 210.325 1.993 0 40 BDAB Cc1cnc(CN(CC(C)(C)O)C(C)C)cn1 96473865 XYCAITZISLYWDR-UHFFFAOYSA-N 237.347 1.766 0 40 BDAB COC[C@@H](C)CN(C)C(=O)NC(C)(C)C 96469103 VDCAWZHZABXLTR-VIFPVBQESA-N 216.325 1.709 0 40 BDAB Nc1cc2nc3c(c(C(F)(F)F)n2n1)CCC3 1548918696 CBCMXAIAIWEHMF-UHFFFAOYSA-N 242.204 1.819 0 40 BDAB COc1ccc2c(=O)c(/C=C/C(=O)O)coc2c1 487085 DUNUQPDBMKRLMT-GORDUTHDSA-N 246.218 1.899 0 40 BDAB biogenic CC(=O)[C@H]1CCN(C(=O)c2c(C)nn(C)c2C)C1 245020814 MIJWQRAYVCZQFW-NSHDSACASA-N 249.314 1.088 0 40 BDAB C[C@H](CN1C(=O)[C@@H](C)NC1=S)c1ccccc1 14112463 UUPKPAHLNKVNJB-NXEZZACHSA-N 248.351 1.895 0 40 BDAB O=C1Nc2ccccc2[C@@]12CNCS2 5051762 MREHXSZBHQKWKH-JTQLQIEISA-N 206.270 1.128 0 40 BDAB CCCC(=O)N1CC(=O)Nc2ccccc21 5243913 BVTZQYUYEFTJRX-UHFFFAOYSA-N 218.256 1.772 0 40 BDAB CC(=O)OCC[S@@](=O)Cc1ccccc1 5663820 OASAKJGXEUAGSE-HNNXBMFYSA-N 226.297 1.498 0 40 BDAB O=C1CCCN1c1ccc2c(c1)OCO2 15083695 YMVNZXHKXLLWDP-UHFFFAOYSA-N 205.213 1.542 0 40 BDAB Cc1nc(N)[nH]c(=O)c1CCc1ccccc1 17039414 KWHPVXZOCCTNCI-UHFFFAOYSA-N 229.283 1.446 0 40 BDAB Cc1ncc(CO)c(CNCCC(C)C)c1O 167260409 JXKIRFUGLRGMEM-UHFFFAOYSA-N 238.331 1.724 0 40 BDAB CC(C)(C)OC(=O)NC[C@@]12CCNC[C@H]1C2 106870686 ADRHJTXCZFRRQA-SKDRFNHKSA-N 226.320 1.511 0 40 BDAB CNC(=O)CCNC(=O)c1ccc(Cl)cc1 8278730 JXKMNUSFEGRZIM-UHFFFAOYSA-N 240.690 1.206 0 40 BDAB Cc1cnc(N2C[C@H]3CCCC[C@@]3(CO)C2)nc1 1888843706 VFLLXPNAPKPEIM-OCCSQVGLSA-N 247.342 1.774 0 40 BDAB Cc1ccc(C)c(CC(=O)NCCN(C)C)c1 30756898 HEFJLXCEMLZRLW-UHFFFAOYSA-N 234.343 1.524 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1ccsc1 36397798 NTBCSODJTHRDGL-UHFFFAOYSA-N 235.312 1.754 0 40 BDAB CCn1cc(CN(C)Cc2nnc(C)o2)cn1 72980725 IVTKIRWLSPIFEA-UHFFFAOYSA-N 235.291 1.226 0 40 BDAB FC1(F)CC(COc2ncccn2)C1 585650958 IYEYKCRZGVIHEW-UHFFFAOYSA-N 200.188 1.901 0 40 BDAB Cn1nc(C(=O)O)cc1-c1ccncc1 20441988 XUYDNQQKGJWSCG-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB O[C@@H](CNCc1cccnc1)c1ccccc1 20051638 JIUIJJDCWPFUKB-AWEZNQCLSA-N 228.295 1.905 0 40 BDAB Cc1cnc(C(=O)N(C)Cc2cccnc2)cn1 40457451 YNEXZKXEEFEXNG-UHFFFAOYSA-N 242.282 1.452 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)C[C@@H]1C=CCC1 40520840 GJIZCWOCCPBVSO-VXGBXAGGSA-N 233.315 1.744 0 40 BDAB CC(C)(C)c1noc(CN2CCSCC2)n1 40540662 XIPUJLBTBAAARI-UHFFFAOYSA-N 241.360 1.916 0 40 BDAB CCCN1C(=O)c2ccccc2[C@@]1(C)O 383260 DPZASWBWWBQIGR-GFCCVEGCSA-N 205.257 1.717 0 40 BDAB Cc1cccc(OCC(=O)NCCCO)c1C 32719911 DHUPPKONRCYCNM-UHFFFAOYSA-N 237.299 1.181 0 40 BDAB C[C@@H](Oc1ccc(F)c(Cl)c1)C(N)=O 32797485 CGXMDOGDHAMJPY-RXMQYKEDSA-N 217.627 1.732 0 40 BDAB COC(=O)N1CCN(C(=O)c2ccccc2)CC1 41396176 ICRSNVOHCGXKJQ-UHFFFAOYSA-N 248.282 1.211 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)c1ccccc1O 22143912 RQLIRNHFEYPHIB-SECBINFHSA-N 235.239 1.081 0 40 BDAB CN(c1cnc2ccccc2n1)[C@@H]1CCC[C@@H]1O 343280481 GHIISFUHEUKMJB-OLZOCXBDSA-N 243.310 1.979 0 40 BDAB O=C(NCc1ccco1)c1ccncc1F 78056878 CABKOILOQGUHTC-UHFFFAOYSA-N 220.203 1.744 0 40 BDAB NCCNc1ncnc2ccc(Cl)cc12 1683800 HYMRIWWOGDIJHF-UHFFFAOYSA-N 222.679 1.654 0 40 BDAB in-vitro CC[C@]1(C)SC(C)(C)N[C@@H]1C(=O)O 1690113 GRVWFFDJJFDJJR-MUWHJKNJSA-N 203.307 1.681 0 40 BDAB CCC(=O)OCc1ccc2c(c1)OCO2 1695438 FVRCUNZJSLRIKU-UHFFFAOYSA-N 208.213 1.869 0 40 BDAB CS(=O)(=O)Nc1cccc2nsnc12 797104 KISNNDNUYSENTC-UHFFFAOYSA-N 229.286 1.063 0 40 BDAB COC(=O)[C@H]1Cc2c([nH]c3ccccc23)C=N1 3594111 KUZOTNQBTCVCFA-LLVKDONJSA-N 228.251 1.685 0 40 BDAB COC(=O)c1ccncc1-n1cccc1 3844225 ZKASXGKRVALGDP-UHFFFAOYSA-N 202.213 1.659 0 40 BDAB COC(=O)[C@@H](C)NC(=O)CC(C)(C)C 42229941 CNELTYPKOZRNMD-SSDOTTSWSA-N 201.266 1.100 0 40 BDAB Cc1ccc2c(c1)[C@H](C[C@@H](N)C(=O)O)CN2 6276172 BIBNLXCCQWJJRB-PSASIEDQSA-N 220.272 1.306 0 40 BDAB C[C@H](O)CN1CCN(CC2CCCC2)C[C@@H]1C 106840960 NXHMGKAEFFOXRS-STQMWFEESA-N 240.391 1.564 0 40 BDAB CCOC(=O)C(=O)Cc1c[nH]c2ccccc12 1542524 OYZDYSMWNUUSAK-UHFFFAOYSA-N 231.251 1.843 0 40 BDAB CC1=N[C@@H](C(=O)c2ccccc2)C(=O)O1 104095148 TWMXOFMXKOFFAL-VIFPVBQESA-N 203.197 1.213 0 40 BDAB CCN(CC)CCOC(=O)c1ccco1 1758046 BAJNUCATVJHXMI-UHFFFAOYSA-N 211.261 1.778 0 40 BDAB CCOC(=O)c1cc2c(N)ccc(O)c2[nH]1 21982368 MNHXVLHLTHDWBQ-UHFFFAOYSA-N 220.228 1.632 0 40 BDAB CCn1cc(CNCc2cn(CC)nc2C)cn1 20349889 GPTJUVDINQHFRR-UHFFFAOYSA-N 247.346 1.718 0 40 BDAB CN1CC[C@@H](CNC(=O)c2cc(Cl)c[nH]2)C1 105567947 QAFILSRQEAVSMT-QMMMGPOBSA-N 241.722 1.350 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)n1C 27882918 QAFMUEXHQIOURO-PWSUYJOCSA-N 236.315 1.631 0 40 BDAB Cc1cc(N)n2nc(C(C)(C)C)cc2n1 106883493 LVPJQBDOBIBHGQ-UHFFFAOYSA-N 204.277 1.917 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(N)C[C@H]2C1 84239273 PKPGACTWHRGJHO-GZMMTYOYSA-N 212.293 1.345 0 40 BDAB C[C@@H]1CCc2nnc(N3CC[C@@H](N)C3)cc2C1 110769244 XNNZPBZAFMQZCC-MWLCHTKSSA-N 232.331 1.139 0 40 BDAB C[C@@H](Sc1ccc(O)cc1)C(=O)NC(N)=O 37995699 MCILXGXNNQUXSW-ZCFIWIBFSA-N 240.284 1.068 0 40 BDAB CCOCCCNC(=O)c1cn2ccccc2n1 48382072 LBNIUORNTIMVRV-UHFFFAOYSA-N 247.298 1.491 0 40 BDAB CC(C)C[C@@H](N)C(=O)N(C)[C@H]1CCSC1 37175077 UOHQYWMZEIRKRG-VHSXEESVSA-N 230.377 1.324 0 40 BDAB CC[C@@H](C)NC(=O)Cc1ccc2c(c1)OCCO2 12931386 ODPYAXVDFIMZSI-SNVBAGLBSA-N 249.310 1.915 0 40 BDAB CCOCCn1c(C)nn(C(C)(C)C)c1=O 97115034 XXONZXBJPUVQAV-UHFFFAOYSA-N 227.308 1.145 0 40 BDAB Nc1ccc2nc3n(c(=O)c2c1)CCCC3 13362656 WMQSVFKRMXLMQI-UHFFFAOYSA-N 215.256 1.315 0 40 BDAB in-vitro O=S(=O)(Nc1ccccc1)[C@H]1CCCNC1 19472778 WKYFAJIMWRXUNJ-NSHDSACASA-N 240.328 1.180 0 40 BDAB in-vitro Cc1ccc(F)c(NC(=O)[C@H]2C[C@H]2C(=O)O)c1 4104999 LGGQJJIYOGSNMV-JGVFFNPUSA-N 237.230 1.793 0 40 BDAB COC(=O)[C@H](N)Cc1coc2ccccc12 84011323 MPYGEECXPWVAOP-SNVBAGLBSA-N 219.240 1.476 0 40 BDAB O=S1(=O)C=C[C@@H](N2CCCCCC2)C1 19789690 MTKJCHWTANGGGP-SNVBAGLBSA-N 215.318 1.173 0 40 BDAB COc1ccc(C2CC(O)C2)cc1OC 87200365 YDYJUISASFVWCP-UHFFFAOYSA-N 208.257 1.942 0 40 BDAB COc1ccc(-c2c[nH]/c(=N/C(C)=O)[nH]2)cc1 14988091 ZKGJXHLCLULAJF-UHFFFAOYSA-N 231.255 1.466 0 40 BDAB Cc1c/c(=N\CCO)c2ccccc2[nH]1 5811688 HJJABTGEOPFIGP-UHFFFAOYSA-N 202.257 1.369 0 40 BDAB S=C1NC2(CCNCC2)Nc2ccccc21 67341711 OOBKHDIIVZVVHU-UHFFFAOYSA-N 233.340 1.457 0 40 BDAB C[C@H](Sc1nc2ccccc2n1C)C(N)=O 9515944 TYYZMOKXJQVCTP-ZETCQYMHSA-N 235.312 1.539 0 40 BDAB COc1cccc(CN2CCN[C@@H](C)C2)c1 68692332 WEWHKVMUXZUYQO-NSHDSACASA-N 220.316 1.489 0 40 BDAB CC(C)(N)c1cn(-c2ccccc2)nn1 69679112 HGLOSPIHZHKENM-UHFFFAOYSA-N 202.261 1.461 0 40 BDAB in-vitro O=C(NCC[C@@H]1CCCNC1)c1ccsc1 82486870 XSLUNJCBZDOCPQ-JTQLQIEISA-N 238.356 1.868 0 40 BDAB CN(C)[C@@H]1CCN(c2ccc(C(=O)O)s2)C1 70609624 UQRVQXFAHZIQEG-MRVPVSSYSA-N 240.328 1.587 0 40 BDAB c1nc(N2C[C@H]3CCCC[C@H]3C2)c2cn[nH]c2n1 95408705 LJORUMOXKOQFIA-AOOOYVTPSA-N 243.314 1.979 0 40 BDAB OC[C@H](Nc1ncccn1)C1CCCCC1 75066262 LBGRPNJLWHZGDI-NSHDSACASA-N 221.304 1.830 0 40 BDAB CCn1cc(NCc2cccn2C)cn1 20351722 MVHCBDXEPVBMBY-UHFFFAOYSA-N 204.277 1.854 0 40 BDAB CC1=C(CCCC[C@@H](O)[C@H](C)O)COC1=O 31165454 HNNQILZBIHECCU-GXSJLCMTSA-N 228.288 1.162 0 40 BDAB biogenic,in-vitro CN(Cc1cccnc1)C(=O)[C@H]1CCCO1 32967272 FIOPLEFDAKIUTN-LLVKDONJSA-N 220.272 1.219 0 40 BDAB Clc1cccc(C[C@@H]2CNCCN2)c1 71518086 FGMMWOBJNDJCIB-LLVKDONJSA-N 210.708 1.444 0 40 BDAB CCOC(=O)[C@H](O)CC(=O)c1ccccc1 6758257 HEWAMPODKFTBJZ-LLVKDONJSA-N 222.240 1.183 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=N)N 58681284 ZCUQKBLYCPKOJS-SSDOTTSWSA-N 213.281 1.322 0 40 BDAB in-vitro Nc1c(N2CCCCC2)ncnc1N1CCCC1 40724200 OZWLHSSLMHZTEB-UHFFFAOYSA-N 247.346 1.649 0 40 BDAB O=Cc1ccccc1-c1nn2cnnc2s1 41126789 IGYLTCPFQFGJNS-UHFFFAOYSA-N 230.252 1.665 0 40 BDAB CCOC(=O)[C@@H](C)Oc1cccc(N)c1 49954513 DMPGIISXZJZHRI-MRVPVSSYSA-N 209.245 1.599 0 40 BDAB Cc1ccc([C@@H](O)Cn2cccn2)cc1 44182880 KQFMRAACRRGMJU-LBPRGKRZSA-N 202.257 1.925 0 40 BDAB CC[C@H](C)Nc1ccc(N)cc1C(=O)NC 225453930 NVLOXKNQXRCZAP-QMMMGPOBSA-N 221.304 1.839 0 40 BDAB CN1CCC[C@H]1CCN[C@@H](CO)c1ccccc1 195557827 MDJUYKSLBVRKJC-GJZGRUSLSA-N 248.370 1.794 0 40 BDAB Cn1cc(N)c(O[C@@H]2CC[C@H]3C=CC=C[C@H]32)n1 230108693 MILYOLUIEFOGPH-CKYFFXLPSA-N 231.299 1.902 0 40 BDAB C[C@H](N)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238853383 JOEKPRNHOMRKCO-AXTSPUMRSA-N 226.320 1.589 0 40 BDAB CC(C)[C@@]1(N)CCN(c2ccncc2)C1 95098153 CPORURNIKHIRQY-GFCCVEGCSA-N 205.305 1.645 0 40 BDAB O=c1[nH]c2c(Cl)ncnc2n1C1CCCC1 96511293 MKSJCRKIRBZILJ-UHFFFAOYSA-N 238.678 1.888 0 40 BDAB C[C@H]1CCc2nnc(N3CC[C@H](N)C3)cc2C1 96530200 XNNZPBZAFMQZCC-ONGXEEELSA-N 232.331 1.139 0 40 BDAB CSC[C@@H](C)CNC(=O)c1cnccn1 95396178 SGVBGKUZRDADLF-QMMMGPOBSA-N 225.317 1.206 0 40 BDAB Cc1cc(C(=O)N2CC(n3ccnn3)C2)c(C)o1 335243037 ZFGJGIFGHYGFQB-UHFFFAOYSA-N 246.270 1.185 0 40 BDAB COc1ccc(NC[C@H]2C[C@H]2CN)cc1 96509432 AYYUYSZJLIVLND-VHSXEESVSA-N 206.289 1.702 0 40 BDAB c1cncc(N[C@@H]2CO[C@@]3(CCNC3)C2)c1 96220088 YVVURQKLCZVCMP-RYUDHWBXSA-N 219.288 1.015 0 40 BDAB Cc1ccc(N2C[C@]3(CCNC3)CC2=O)s1 96077960 QHHZPWUNRULBOP-GFCCVEGCSA-N 236.340 1.773 0 40 BDAB O=C(Nc1nnc2n1CCCC2)c1ccccn1 97236400 IFJMBEYTSDUJCP-UHFFFAOYSA-N 243.270 1.262 0 40 BDAB CC1(C)[C@@H]2CC[C@]13C[S@@](=O)N1O[C@]13C2 521806766 QNQFARAPCHKANC-MMMKOUFQSA-N 213.302 1.434 0 40 BDAB CCn1nc(C)c(CNCCCCO)c1F 256051703 KFUPQGVJSGLZBT-UHFFFAOYSA-N 229.299 1.213 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)[C@H]2CC[C@@H]21 256028025 OMSWDVUVAPCTPE-IUCAKERBSA-N 225.288 1.975 0 40 BDAB Nc1ncnc2nc([C@@H]3CCCCN3)ccc12 257280298 OKIMFEIOKFXIBT-VIFPVBQESA-N 229.287 1.422 0 40 BDAB O=C(CO)c1ccccc1OC(F)(F)F 953117248 DMPBYXHCDYTTIC-UHFFFAOYSA-N 220.146 1.760 0 40 BDAB COC(=O)Cc1ccc2nc(N)sc2c1 45236981 JUQTXFOOTWCSRK-UHFFFAOYSA-N 222.269 1.594 0 40 BDAB C[C@@H](NC(=O)c1cccnc1S)C1CC1 48421802 PEDBXPNIGXZNLZ-SSDOTTSWSA-N 222.313 1.899 0 40 BDAB O=C(O)c1ccn2c(C(F)(F)F)nnc2c1 76031144 RULQOXAVWZPTFI-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB C[C@@H](Nc1ccn(C)n1)c1nc(C2CC2)no1 79288468 KZYXFEUZKSFXFP-SSDOTTSWSA-N 233.275 1.854 0 40 BDAB C[C@H]1[C@@H](C)S(=O)(=O)CCN1CC1CCC1 89920005 WFQHYLPWIRZCQN-VHSXEESVSA-N 231.361 1.294 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1cccc(C)c1 13009593 YIICYCYTEKLBPO-VIFPVBQESA-N 220.272 1.458 0 40 BDAB c1c2c(cc3c1OCCCO3)CNCC2 17043791 WXZVSVQPZPDCHX-UHFFFAOYSA-N 205.257 1.494 0 40 BDAB c1cnc(C[C@H]2CCC[C@@H]3CNC[C@@H]32)cn1 205698363 LIBLHKDQFRLRTQ-NQBHXWOUSA-N 217.316 1.655 0 40 BDAB CCOC(=O)[C@]1(CCOC)CCCCC1=O 2032012 XNNORMINXYEDLF-LBPRGKRZSA-N 228.288 1.716 0 40 BDAB O=C(C[C@H]1CCOC1)Nc1ccc(C(=O)O)cc1 347001037 VMNNQKOAESANPL-SECBINFHSA-N 249.266 1.750 0 40 BDAB c1cc(-c2noc([C@H]3CCCNC3)n2)ccn1 20016813 RDJMFNAOKGYNOB-JTQLQIEISA-N 230.271 1.599 0 40 BDAB in-vitro CN1C(=O)C[C@@H](c2cn(C)c3ccccc23)C1=O 20760227 LVULRQLQZAWRIQ-JTQLQIEISA-N 242.278 1.651 0 40 BDAB biogenic NC[C@H](c1ccsc1)N1CCOCC1 22172313 BAADONCRQFJDEU-SNVBAGLBSA-N 212.318 1.080 0 40 BDAB Cn1nnnc1NC(=O)c1cc2ccccc2o1 514909 YNDPVIWLWMMXGG-UHFFFAOYSA-N 243.226 1.209 0 40 BDAB COC(=O)c1nnc2ccc(F)cc2c1O 72193618 KDBXQISRQGQMMT-UHFFFAOYSA-N 222.175 1.261 0 40 BDAB CCOC(=O)CSc1nccc(C)n1 574224 IBYHUUOFOVBZRP-UHFFFAOYSA-N 212.274 1.440 0 40 BDAB CCNc1nc2c(NCC)ncnc2[nH]1 1622170 UOXONQWQCYHUTJ-UHFFFAOYSA-N 206.253 1.217 0 40 BDAB CNc1nc(NC)nc(-c2ccccc2)n1 1673375 OUVUYCXSHODHKI-UHFFFAOYSA-N 215.260 1.622 0 40 BDAB COC(=O)c1ccc2c(ccc[n+]2C)c1 1723451 WPEYLNNCSUNYDN-UHFFFAOYSA-N 202.233 1.451 0 40 BDAB CCCNC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 2372769 TVCXVUDKLSSREJ-OLZOCXBDSA-N 239.315 1.635 0 40 BDAB COc1cc2c(cc1OC)[C@H](CN)OCC2 6127134 DBUACXMTTVEUAH-LBPRGKRZSA-N 223.272 1.276 0 40 BDAB CN(C)CCOC(=O)[C@@H](O)C1CCCCC1 6437028 JKMBHAQBJSWPIK-NSHDSACASA-N 229.320 1.032 0 40 BDAB CCCCCNC(=O)C(=O)NC1CCCC1 6596727 FMXRFOOBJTZJOU-UHFFFAOYSA-N 226.320 1.352 0 40 BDAB CC(C)(C)C(=O)CN1C(=O)C(=O)c2ccccc21 3037941 GGQBSDZGSYIVQW-UHFFFAOYSA-N 245.278 1.831 0 40 BDAB in-vivo O=C(O)c1ccc(NC(=O)[C@H]2C[C@H]2C(=O)O)cc1 3135730 UEDASXCDLXPBGQ-DTWKUNHWSA-N 249.222 1.044 0 40 BDAB CCC1(CNC(=O)Nc2nc[nH]n2)CCC1 23367442 YRCBJOAFMJVYQI-UHFFFAOYSA-N 223.280 1.507 0 40 BDAB CC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 34353942 GSVIIAQSPJADNX-LLVKDONJSA-N 219.240 1.217 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1CN2 100479989 RBLOMFQUEUBEBG-DTWKUNHWSA-N 212.293 1.358 0 40 BDAB O=C(NC1CCC(CO)CC1)c1cscn1 97371230 JYCVYVDGLOKGQC-UHFFFAOYSA-N 240.328 1.424 0 40 BDAB Cn1cc(NC(=O)CC[C@H]2CCCO2)cn1 25310314 XAFPQVCGVZQGLU-SNVBAGLBSA-N 223.276 1.318 0 40 BDAB O=C1C[C@@H](Sc2ccccc2)[C@H]2CO[C@H]1O2 102981519 DHCDASQHIRYVRW-UTUOFQBUSA-N 236.292 1.862 0 40 BDAB CN(C)CCCNc1ncnc2ccccc12 1771415 JNHMKCQWOQWIIM-UHFFFAOYSA-N 230.315 1.993 0 40 BDAB CN(C)CCSc1nnc(N(C)C)s1 108666054 BUYYFMUPOHPYNW-UHFFFAOYSA-N 232.378 1.258 0 40 BDAB Cc1ccc2c(CC(=O)O)cc(=O)[nH]c2c1C 26439099 AXSSNMQSYACJRR-UHFFFAOYSA-N 231.251 1.772 0 40 BDAB O=C(O)C[C@@]1(O)CCCN(Cc2ccccc2)C1 52249131 WNJCALQSYAGVPA-AWEZNQCLSA-N 249.310 1.488 0 40 BDAB NC12C[C@@H]3C[C@@H](C1)CC(CC(=O)O)(C3)C2 100002399 YNPWECOFXFMAHU-WWAQEKKBSA-N 209.289 1.759 0 40 BDAB N=C(N)NCc1cc(Br)ccc1F 52020238 YDAAGRCUOHEERU-UHFFFAOYSA-N 246.083 1.571 0 40 BDAB O=C(O)[C@H]1Oc2ccc(F)cc2-c2[nH]ncc21 57348928 PXZVQTVGLHYHKK-JTQLQIEISA-N 234.186 1.734 0 40 BDAB CS[C@H](C)C(=O)N[C@H](C)[C@@H]1CCCO1 48111135 QXVNOBLUGBXKHG-HLTSFMKQSA-N 217.334 1.422 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1ccc(F)cc1 59442571 KHPCEUGWWDWHKM-KOLCDFICSA-N 210.204 1.613 0 40 BDAB COc1ccc2c(c1)CCN2C(=O)c1cc[nH]n1 58717500 RAOSCWDZVJJQTC-UHFFFAOYSA-N 243.266 1.621 0 40 BDAB CC(C)CCNC(=O)c1ccc[nH]c1=O 13005870 FMJZPUHWMRURFX-UHFFFAOYSA-N 208.261 1.151 0 40 BDAB CC(=O)Cc1nc(-c2cccnc2)no1 38478262 YIIFTIDHRAXEAI-UHFFFAOYSA-N 203.201 1.263 0 40 BDAB O=C(O)c1cccc(Oc2cnccn2)c1 48802201 WGJMHXFXZDFTOP-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB in-vitro O[C@H]1CCCN(Cc2cccc(F)c2F)C1 38539573 CPETWDSDEAALNC-JTQLQIEISA-N 227.254 1.922 0 40 BDAB O=C(C1CCNCC1)N1CCCc2ccccc21 19411245 KFQIOICJRBZETB-UHFFFAOYSA-N 244.338 1.965 0 40 BDAB O=C(O)Cn1c(=O)oc2c(Cl)cccc21 13609433 BMJWRSBGFQOECJ-UHFFFAOYSA-N 227.603 1.333 0 40 BDAB CS(=O)(=O)NCCCC1CCCC1 65576540 RZPPQZOAQJSVGX-UHFFFAOYSA-N 205.323 1.506 0 40 BDAB CC1=NN2C(=S)SC(C)(C)[C@@H]2[N+]([O-])=C1C 5442865 VAKPQLPMCXSXFJ-ZETCQYMHSA-N 243.357 1.786 0 40 BDAB COCCNC(=O)c1cc2sccc2n1C 4971195 LXLAXGFZVIKDDU-UHFFFAOYSA-N 238.312 1.616 0 40 BDAB COc1ccccc1-n1nnc(C(=O)O)c1C 4943145 XDIJXIDIHIYINO-UHFFFAOYSA-N 233.227 1.283 0 40 BDAB Cc1cc(Cl)cc(N2CCNCC2)n1 71789037 QVZOHBHYRUUDBX-UHFFFAOYSA-N 211.696 1.453 0 40 BDAB CCc1cn(-c2cc(N)ccc2C)nn1 71789034 SCFOPNIRUCAQIL-UHFFFAOYSA-N 202.261 1.720 0 40 BDAB CC(C)CN1C(=O)[C@@H](N)c2ccccc21 16082904 XUCSAPVWLJSQLU-NSHDSACASA-N 204.273 1.689 0 40 BDAB CCCCNC(=O)N[C@@H](CCO)C1CC1 71921856 QAVHPOXXLLTJEH-JTQLQIEISA-N 214.309 1.247 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)n(C)n1 28575872 NBJFEHVLRULGGM-UWVGGRQHSA-N 235.331 1.847 0 40 BDAB C[C@H]1CNCCN1C(=O)c1coc2ccccc12 70392949 MMUVOJOSVHSZKS-JTQLQIEISA-N 244.294 1.867 0 40 BDAB CC(C)[C@H](C)C(=O)N1CCC[C@@H](CN)C1 70534258 IRUXBDVBSZWLAP-QWRGUYRKSA-N 212.337 1.476 0 40 BDAB Cc1ccc2nc(CSCC(=O)O)cn2c1 8754332 OEMCOZVHEFNSMU-UHFFFAOYSA-N 236.296 1.961 0 40 BDAB CC1=CC(=O)N([C@@H](C)c2nc(C)cs2)C1=O 70733951 NQAKZUKSXORMKJ-QMMMGPOBSA-N 236.296 1.828 0 40 BDAB CC(C)Nc1cccc(C(=O)N[C@H](C)CO)c1 95978291 GRFRDGLZGAFAJV-SNVBAGLBSA-N 236.315 1.618 0 40 BDAB Cc1ccc(OCCSCC(N)=O)cc1 9950405 IVKXTPNPWYKTEQ-UHFFFAOYSA-N 225.313 1.592 0 40 BDAB CCO[C@H](C)c1noc([C@@H]2CCOC2)n1 89984975 MASDLHZIASGWNS-HTQZYQBOSA-N 212.249 1.671 0 40 BDAB Cc1nnc(O)c2c1cnn2-c1ccccc1 26421624 QRGZOYXSZJBBRC-UHFFFAOYSA-N 226.239 1.830 0 40 BDAB CCO[C@@H](CN)c1ccc(OC)cc1OC 62711883 OUYFDOBLIWNFRX-LBPRGKRZSA-N 225.288 1.740 0 40 BDAB Cc1ccc2ccc(C(=O)O)nc2c1N 26474673 ZMBDIUKXRYEJJN-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB O=Cc1c(Cl)nc2ccc(Cl)cn2c1=O 38478275 BPYQQCWIDZYFDF-UHFFFAOYSA-N 243.049 1.814 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 35959490 USNPSSKBINTPKE-SECBINFHSA-N 249.266 1.221 0 40 BDAB CCN1C(=O)CCc2c(OC[C@H]3CO3)cccc21 39349473 PHUJLOPAIJIYAC-SNVBAGLBSA-N 247.294 1.763 0 40 BDAB C[C@@](O)(CNC(=O)NCc1ccccc1)C1CC1 62021800 UVSZFXFIPRMIEY-CQSZACIVSA-N 248.326 1.647 0 40 BDAB Cc1cc(I)ncc1CO 72225975 PBOQGAONJMMOBH-UHFFFAOYSA-N 249.051 1.487 0 40 BDAB CCCC(=O)N1CC[C@]2(Cc3nccn3C2)C1 306129811 INOCSCAGHXXKSA-CYBMUJFWSA-N 233.315 1.458 0 40 BDAB c1cn(-c2nccnc2[C@@H]2CCCN2)cn1 72344170 MXSCSOOPAQFFIY-VIFPVBQESA-N 215.260 1.087 0 40 BDAB CN(C)C(=O)c1cc(Br)ccn1 35672942 NVDWELYHXZXMFZ-UHFFFAOYSA-N 229.077 1.546 0 40 BDAB in-vitro C[C@@H](NC(=O)NC1CCCC1)[C@@H]1CCCO1 31042550 YXGCGUHJFAOOOS-KOLCDFICSA-N 226.320 1.796 0 40 BDAB COc1ccc(CN2CC(C(=O)O)C2)cc1 70569501 OJLBIKRGQAUMCN-UHFFFAOYSA-N 221.256 1.212 0 40 BDAB Cc1ccn([C@H](CC(=O)O)C(F)(F)F)n1 70687455 YYJRAXWURJIZIG-ZCFIWIBFSA-N 222.166 1.770 0 40 BDAB Nc1nccc([C@@H]2CCCN2C2CCOCC2)n1 72357345 FQHWZKHGFMEONY-LBPRGKRZSA-N 248.330 1.375 0 40 BDAB O=C(OCC[C@H]1CCCNC1)c1ccncc1 42768311 QYBJNWXZQWOIPU-LLVKDONJSA-N 234.299 1.628 0 40 BDAB O=C(O)c1ccc(NCCN2CCCC2)cc1 41579257 NFWMREHNUPSZOQ-UHFFFAOYSA-N 234.299 1.893 0 40 BDAB CC(=O)c1ccc([C@@H]2CNC(=O)C2)cc1F 199776657 PRXABHBNDAQPIW-VIFPVBQESA-N 221.231 1.632 0 40 BDAB OCCc1nc(C2CC2)n2c1CCCC2 225746626 YYJRUKOLNUYYNI-UHFFFAOYSA-N 206.289 1.632 0 40 BDAB Cc1cc2oc(=O)cc(CN)c2cc1O 45919561 ADOCSLHKOFDVHN-UHFFFAOYSA-N 205.213 1.266 0 40 BDAB Cn1cc[n+](C(F)(F)[C@H](O)c2ccccc2)c1 43879523 BEQYYYOUEWECEK-LLVKDONJSA-N 239.245 1.596 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)C(C)(C)C 96518022 HPKBNDJUQYXADX-SSDOTTSWSA-N 206.307 1.425 0 40 BDAB NC(=O)C(=S)Nc1cc(F)cc(F)c1 98175509 BKQOMNPLRPKNLQ-UHFFFAOYSA-N 216.212 1.189 0 40 BDAB COC(=O)[C@H](C)SCc1nc(C2CC2)n[nH]1 97102216 ZEULXCJHZHTHHW-LURJTMIESA-N 241.316 1.477 0 40 BDAB O=C(Nc1ccccc1F)N1C[C@H]2CCN[C@H]2C1 96054073 BCCQYYFPVZTUPC-SKDRFNHKSA-N 249.289 1.651 0 40 BDAB CC(C)(C)[C@@H](O)C(Cl)(Cl)S(C)(=O)=O 96519643 APVJYLUMNUATSY-RXMQYKEDSA-N 249.159 1.569 0 40 BDAB CC[C@@H]([C@@H](N)c1cccc(F)c1)S(C)(=O)=O 96524897 RUEODEQCTMMNTB-QWRGUYRKSA-N 245.319 1.649 0 40 BDAB Cc1nccc(O)c1I 98175300 FYKJKLVIOWSLHW-UHFFFAOYSA-N 235.024 1.700 0 40 BDAB CS(=O)(=O)c1nc(Cl)cc(C2CC2)n1 96311403 LORZEFKKDWOTCQ-UHFFFAOYSA-N 232.692 1.411 0 40 BDAB Cc1cc(-c2c[nH]nc2C2CCNCC2)on1 91690488 QVITUTSAUZQVRZ-UHFFFAOYSA-N 232.287 1.840 0 40 BDAB c1cnc2c(c1)ncn2C[C@@H]1CCCNC1 82656192 FUPOFXRNSSJMQH-SNVBAGLBSA-N 216.288 1.431 0 40 BDAB CCn1ccc(CNc2cn(C)nc2OC)n1 256050633 FXDUXPMBUOVRSF-UHFFFAOYSA-N 235.291 1.257 0 40 BDAB CCC(=O)N1CCNc2ncc(C)cc21 857995066 YLPGPKCSYLICCE-UHFFFAOYSA-N 205.261 1.559 0 40 BDAB CCN1CCN(c2ccc(F)cc2)CC1 70928725 ZBODWGAANATFAV-UHFFFAOYSA-N 208.280 1.968 0 40 BDAB CCCn1cc(N)c(Br)n1 953018066 BLZGSWIZWUAGKT-UHFFFAOYSA-N 204.071 1.638 0 40 BDAB Cc1nc(CN2CCc3ccccc3C2)no1 45914607 ACKZNRJKPSDWPU-UHFFFAOYSA-N 229.283 1.936 0 40 BDAB CCNC(=O)Nc1cc(C(=O)N(C)C)ccc1C 48488149 KRUYWYWPSBAGAU-UHFFFAOYSA-N 249.314 1.838 0 40 BDAB Cc1ccc(-n2cc(CCO)nn2)cc1F 52221273 SUHYRUAFLKJAGO-UHFFFAOYSA-N 221.235 1.250 0 40 BDAB COC(=O)c1cnc(C)c(Br)c1 88315045 AOSWEDIDPYRZRA-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB in-vitro O=[S@@](c1ccc(Cl)nn1)C(F)(F)F 91252857 FJMXURFZJOTVCK-CYBMUJFWSA-N 230.598 1.757 0 40 BDAB COc1ccc(C=O)nc1C(F)(F)F 95935726 AEJWKEHHXDERGF-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB NCC(=O)c1ccccc1OCC(F)(F)F 169800046 UWIVVSOHBLTGEI-UHFFFAOYSA-N 233.189 1.769 0 40 BDAB CN1CCCN(c2cnc3ccccc3n2)CC1 41872474 DUIRLPKRNHXEJN-UHFFFAOYSA-N 242.326 1.772 0 40 BDAB CC(C)[C@@H](C)NCC(C)(C)S(C)(=O)=O 86503746 WMXQLLWQVLIDMP-SECBINFHSA-N 221.366 1.444 0 40 BDAB CC(C)[C@](C)(NC(=O)c1cccnc1)C(=O)O 97036327 OQQPUWXAPYXYNQ-LBPRGKRZSA-N 236.271 1.311 0 40 BDAB CCN(Cc1ccncc1)C(=S)NC 7526317 RIYHSHSAKANFOE-UHFFFAOYSA-N 209.318 1.408 0 40 BDAB CCCCCCO[C@@H]1CCS(=O)(=O)C1 5297651 FCLQCGQXKDLHRS-SNVBAGLBSA-N 220.334 1.770 0 40 BDAB C[C@H]1C[C@@H]1c1ccc(/C=C2\NC(=S)NC2=O)o1 8117595 JVNZIWJHDVMTDO-XAWPJTNJSA-N 248.307 1.748 0 40 BDAB O=C(O)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 12896167 CTBRLZFVUAVGFO-NSHDSACASA-N 245.278 1.613 0 40 BDAB COc1ccc(OC)c(/C=C\NC=O)c1 17175562 DRSIAJAPNRFDKR-WAYWQWQTSA-N 207.229 1.421 0 40 BDAB CC(=O)Nc1nc(O)cc(-c2ccccc2)n1 14981986 PYPFWHLLDHWKQH-UHFFFAOYSA-N 229.239 1.808 0 40 BDAB C[C@@H](NC(=O)CCn1cccn1)c1ccncc1 19459739 GFAOZMUNMZPWDX-LLVKDONJSA-N 244.298 1.546 0 40 BDAB Cc1ccc([C@]23CCC(=O)N2CCCN3)cc1 19947322 DPSRYRXQCPOXJJ-AWEZNQCLSA-N 230.311 1.764 0 40 BDAB Cc1cccc(N(C)CCN2CCOCC2)n1 157373655 UTSLUEHDJLCZHP-UHFFFAOYSA-N 235.331 1.158 0 40 BDAB Cc1csc(CNC(=O)[C@@H]2C[C@@H]2C)n1 21482352 DYKPYULYVQEXSI-POYBYMJQSA-N 210.302 1.724 0 40 BDAB CC(C)=CC(=O)N1CC[C@H](Oc2cccnn2)C1 225414590 PRBKCHKJQTYTAY-NSHDSACASA-N 247.298 1.423 0 40 BDAB CCc1ccc(CN2C[C@@H](CO)CC2=O)cc1 234159534 NDVJUIRQLGLIGA-ZDUSSCGKSA-N 233.311 1.590 0 40 BDAB CCCC(=O)NCc1nnnn1-c1ccccc1 10592836 TWGJLSVWMFOCBE-UHFFFAOYSA-N 245.286 1.079 0 40 BDAB CCCNC(=S)N1CC(=O)Nc2ccccc21 7560626 BLDKETHSFIFPTG-UHFFFAOYSA-N 249.339 1.730 0 40 BDAB Cc1ccccc1NC(=O)CNCC1CC1 20037605 WCKSATAOQWSSSB-UHFFFAOYSA-N 218.300 1.933 0 40 BDAB Cc1ccc(OCC(=O)N2CCC[C@H]2CN)cc1 20182636 ARQDGKGJLINZMT-LBPRGKRZSA-N 248.326 1.324 0 40 BDAB COCCNC(=O)CSc1cccs1 40510957 GTZCSHXAEAIVRZ-UHFFFAOYSA-N 231.342 1.603 0 40 BDAB CC[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 22220590 MFVGNVWWWJGWNR-JQWIXIFHSA-N 249.310 1.845 0 40 BDAB Cc1ccc(S(N)(=O)=O)c(Cl)c1 22210703 WIPQAPMJAANPJT-UHFFFAOYSA-N 205.666 1.296 0 40 BDAB O=C(NO[C@H]1CCCCO1)c1cscn1 78487938 HZFZEGYBFDFRNQ-QMMMGPOBSA-N 228.273 1.331 0 40 BDAB CCOC(=O)C1(C(=O)OCC)CC=CCC1 1723090 JGDYSYLLIATOOX-UHFFFAOYSA-N 226.272 1.839 0 40 BDAB Cc1cc(S(=O)(=O)N(C)C)ccc1F 620659 JUIQONYUZZBRHT-UHFFFAOYSA-N 217.265 1.384 0 40 BDAB Cc1cnc(NC(=O)c2cnn(C)c2C)s1 2764110 TUAIIHIVSMKSCN-UHFFFAOYSA-N 236.300 1.746 0 40 BDAB O=C(O)CCCCCC(=O)CCC(=O)O 3074811 XTQIBFVBYWIHIP-UHFFFAOYSA-N 216.233 1.455 0 40 BDAB biogenic,in-vivo CC(C)CNC(=O)C(=O)Nc1cccc(F)c1 3660625 WTJMMJPCBQSVLH-UHFFFAOYSA-N 238.262 1.536 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(OCC(N)=O)cc1 23100484 DYCPSVUPUCIGLZ-KWQFWETISA-N 248.282 1.145 0 40 BDAB CC(C)NC(=O)C(=O)NCCC1CCCCC1 6327622 HYULRBCCFSNZJO-UHFFFAOYSA-N 240.347 1.598 0 40 BDAB CCCCOC[C@H](C)OC[C@@H](C)OC[C@@H](C)O 33826844 LORVPHHKJFSORQ-FRRDWIJNSA-N 248.363 1.994 0 40 BDAB Brc1ccc(COC2CNC2)cc1 42770102 ADYNSXIYNSNTQY-UHFFFAOYSA-N 242.116 1.938 0 40 BDAB in-vitro C[C@@H]1CCCN(c2ncccc2C(N)=O)C1 24052591 ALCOGWTXHPEDIN-SECBINFHSA-N 219.288 1.417 0 40 BDAB CCCNC(=O)[C@H](C)Sc1nccn1C 12544712 HDTAQHJZWJKFQP-QMMMGPOBSA-N 227.333 1.427 0 40 BDAB C[C@H]1C(=O)Nc2ccccc2N1C(=O)C1CC1 1385996 MUNLQFUQFAFAMP-QMMMGPOBSA-N 230.267 1.770 0 40 BDAB CCCCCS(=O)(=O)N1CCCCC1 1732470 CHVJWJWAMLDVPO-UHFFFAOYSA-N 219.350 1.992 0 40 BDAB CC(C)C(O)=C1C(=O)OC(C)(C)OC1=O 100984330 NGAIJVQVOJMDFH-UHFFFAOYSA-N 214.217 1.291 0 40 BDAB in-vitro COC1CCN(C(=O)c2cccs2)CC1 44451318 DRNKKSRJGNNHDS-UHFFFAOYSA-N 225.313 1.999 0 40 BDAB OCc1ccnc([C@H]2CCCC[C@H]2O)c1 57348506 CXJCVSAORSXPEU-ZYHUDNBSSA-N 207.273 1.592 0 40 BDAB CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 102236138 POESARFBVDOHKT-ZXZZCXTASA-N 224.256 1.764 0 40 BDAB CCC(=O)N1CCN(c2nccs2)CC1 44893962 LXAINVYUGFRMQA-UHFFFAOYSA-N 225.317 1.202 0 40 BDAB Cc1cccn2cc(CN3CCC[C@H](O)C3)nc12 44871119 JSAJWKYNNJRMFI-ZDUSSCGKSA-N 245.326 1.599 0 40 BDAB CCC(=O)Nc1ncn(Cc2cccnc2)n1 58330299 CKWRDPMMHAHZKB-UHFFFAOYSA-N 231.259 1.070 0 40 BDAB CCOC(=O)C(=O)c1cc(F)c(F)c(F)c1 2245443 DWSPTGFKDHOQNG-UHFFFAOYSA-N 232.157 1.850 0 40 BDAB Cc1cccc(OC[C@@H](O)CN(C)C)c1C 26802574 JCQGSSBEBGNYEX-LBPRGKRZSA-N 223.316 1.605 0 40 BDAB C[C@H]1CN(c2ncnc3ccccc23)CCO1 48354056 QPITURCPOKXXKV-JTQLQIEISA-N 229.283 1.855 0 40 BDAB CNC(=O)CN(C)c1nc2ccccc2nc1C 12908516 WNFMLAOAMBGELK-UHFFFAOYSA-N 244.298 1.120 0 40 BDAB CC(C)C12CN3CN(C1)CC(C(C)C)(C3)C2O 19330058 OCYUIYQKCGOKFX-UHFFFAOYSA-N 238.375 1.234 0 40 BDAB biogenic CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1 13311807 JHELBXAAAYUKCT-UHFFFAOYSA-N 232.235 1.939 0 40 BDAB biogenic,in-vitro N[C@](C(=O)O)(c1ccccc1)C(F)(F)F 39021776 FUPRWUOOEKSLDF-QMMMGPOBSA-N 219.162 1.488 0 40 BDAB Cc1oncc1NC(=O)c1ccncc1F 97032036 UHKLSUBGAQBYGB-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB COCCc1noc(COc2cccnc2C)n1 96007454 IJAIZZKHFOYAOA-UHFFFAOYSA-N 249.270 1.541 0 40 BDAB CC[C@@H]1SC2=NCC(C)(C)CN2C1=O 4554239 LSCKVHLANYTCJR-ZETCQYMHSA-N 212.318 1.736 0 40 BDAB COC(=O)N1CCC(NCC2CC2)CC1 66989546 LIGOVPSMBKDKBS-UHFFFAOYSA-N 212.293 1.217 0 40 BDAB CON(C)C(=O)CCOc1ccc(C)cc1 69536178 HKQMNHJGUSJJHU-UHFFFAOYSA-N 223.272 1.784 0 40 BDAB O[C@]12CCCC[C@H]1O[C@]1(O)CCCC[C@@H]1O2 18189397 OLLWHBLCQGPTMZ-IWDIQUIJSA-N 228.288 1.296 0 40 BDAB NCc1noc(COc2ccc(Cl)cc2)n1 8729418 YZLHWUNJDZFITA-UHFFFAOYSA-N 239.662 1.761 0 40 BDAB CCc1n[nH]c([S@@](=O)Cc2cccc(C)c2)n1 86330810 FYCJVHCDZUQRQA-QGZVFWFLSA-N 249.339 1.983 0 40 BDAB C[C@H]1COCCN1S(=O)(=O)c1ccccc1 26846246 ORDBDHCYAVNXBL-JTQLQIEISA-N 241.312 1.096 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)c1ccncc1 32907018 CPFRZHFSBZMYRV-SECBINFHSA-N 204.273 1.952 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)CS(=N)(=O)C2 1535646328 YRJBEFAWMNYWDS-UHFFFAOYSA-N 246.332 1.284 0 40 BDAB CNS(=O)(=O)c1ccc(Cl)cc1C 32401682 GLZLJETWKURVKO-UHFFFAOYSA-N 219.693 1.557 0 40 BDAB O=C(O)CNC[C@H]1CCCN1Cc1ccccc1 79393330 UYMUYZHHUCYZRH-CYBMUJFWSA-N 248.326 1.325 0 40 BDAB OC1(COc2ccccc2)CCNCC1 39645667 SMBKIOOFCOSHHN-UHFFFAOYSA-N 207.273 1.180 0 40 BDAB O=C(O)c1coc(NC(=O)c2ccco2)n1 38478249 NFOOWLWMUWTXGB-UHFFFAOYSA-N 222.156 1.218 0 40 BDAB CC[C@@H](O)c1cnc(N2CCOCC2)c(C)c1 72222510 FULYKKSROITQOQ-GFCCVEGCSA-N 236.315 1.670 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@@H]2N)cc1OC 216411777 IKTSEWAJPWGXLC-QWRGUYRKSA-N 236.315 1.060 0 40 BDAB Cc1cccc(C)c1-n1nnnc1Cl 72220708 JSWDXCBHJNUAKS-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB CN(C)C(=O)c1ccc([C@@H]2CCNC2)cc1 49582240 JLJOIJXCDPHOAY-GFCCVEGCSA-N 218.300 1.465 0 40 BDAB O=C(O)CNC[C@H]1CCN(Cc2ccccc2)C1 79393335 JWQSNSKVXDPBFK-CYBMUJFWSA-N 248.326 1.183 0 40 BDAB CC(C)(C)NS(=O)(=O)c1ccc(C=O)cc1 45930327 CAGOOZUXHMJQMA-UHFFFAOYSA-N 241.312 1.576 0 40 BDAB O=C(NCc1ccsc1)[C@@H]1CCOC1 49341798 VTVFWPDAGPEXKU-SECBINFHSA-N 211.286 1.401 0 40 BDAB O=C(C1CC1)N1CC(Oc2cccnc2)C1 225605014 AKXDQFNGCFNCDY-UHFFFAOYSA-N 218.256 1.081 0 40 BDAB Cc1ccc(F)cc1C(=O)N1CCNCC1 62664107 ZFFWLQAUFCFJCQ-UHFFFAOYSA-N 222.263 1.180 0 40 BDAB Nc1ccc([C@@H]2CNC(=O)C2)c(Cl)c1 199777090 QPBADBQBONDWRG-LURJTMIESA-N 210.664 1.526 0 40 BDAB Cc1ccccc1OS(=O)(=O)N(C)C 45929462 DOBWLYVFFNYYFI-UHFFFAOYSA-N 215.274 1.180 0 40 BDAB CNCc1nnc(C)n1-c1ccccc1 42039759 MZBPDOOLXWDJFC-UHFFFAOYSA-N 202.261 1.295 0 40 BDAB CCNc1ccc(C(=O)N2CCCC2)cc1N 225405633 JNKQONXVSPQZJV-UHFFFAOYSA-N 233.315 1.937 0 40 BDAB CCN1CCc2nc(C)c(C(=O)O)cc2C1 82480989 MTUXAHRFOBZBNJ-UHFFFAOYSA-N 220.272 1.466 0 40 BDAB COc1cccc([C@H](O)Cn2ccnc2)c1 41231077 ZNGYXSIGEPUIMZ-GFCCVEGCSA-N 218.256 1.625 0 40 BDAB COCC(=O)N(C)Cc1cccc(Cl)c1 47649338 QJCVFYZMGQQRLM-UHFFFAOYSA-N 227.691 1.945 0 40 BDAB CCN(CC)C1=NN[C@H]2CC(C)(C)CC(=O)[C@@H]12 228922386 SOVOSNDXVSNNND-ONGXEEELSA-N 237.347 1.619 0 40 BDAB C[C@H](N)c1ccc(N2CCCNC2=O)cc1 83684236 URIXMQRYAWSUSE-VIFPVBQESA-N 219.288 1.626 0 40 BDAB O=C(O)c1nccn1Cc1ccncc1 98213981 JZQNZUGEXAGUEK-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB COCCN1CC[C@@H](CNc2cccc(C)n2)C1 97200903 TUILGEREYSLOOE-ZDUSSCGKSA-N 249.358 1.770 0 40 BDAB NCc1nc2ncc(C(F)(F)F)cc2[nH]1 96510452 VWSAPUGGJNTCNJ-UHFFFAOYSA-N 216.166 1.435 0 40 BDAB CCCn1cc(-c2nc(CN)cs2)cn1 95093931 HWFWAYMQEJRVTM-UHFFFAOYSA-N 222.317 1.875 0 40 BDAB COc1ccc(C2=C(O)COC2=O)c(OC)c1 256051811 KOMVRUPORNYKKX-UHFFFAOYSA-N 236.223 1.530 0 40 BDAB CC(C)Oc1ccc(C[C@H](N)C(=O)O)cc1 25494315 DUHXDIDGFSUWJS-NSHDSACASA-N 223.272 1.428 0 40 BDAB O=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@H]1CCCO1 253574967 UBPPCFRUGIBYIO-MXWKQRLJSA-N 237.299 1.341 0 40 BDAB CN(c1nc2c(F)cccc2o1)[C@H]1CCNC1 581360330 VBHMUNXRXZPJFJ-QMMMGPOBSA-N 235.262 1.765 0 40 BDAB CCN(CC)C(=O)c1c(N)cnn1CC(F)F 685936130 GIKZTYULCIRHRH-UHFFFAOYSA-N 246.261 1.212 0 40 BDAB OCCN1N=C(C(F)(F)F)[C@H]2CCC[C@@H]21 685936512 CJOPMEYIFRXNJZ-BQBZGAKWSA-N 222.210 1.381 0 40 BDAB O=C(O)[C@H]1CC[C@](O)(C(F)(F)F)CC1 953109645 FIUBKGKIMNZJSO-IAQIWYKVSA-N 212.167 1.555 0 40 BDAB Cc1cccc(CNCCS(C)(=O)=O)c1C 43314187 NBIGRKFZFSZABQ-UHFFFAOYSA-N 241.356 1.438 0 40 BDAB CCn1cc(NC(=O)NC[C@H]2CCOC2)cn1 43636767 BTABVPGDDMPFBK-SECBINFHSA-N 238.291 1.061 0 40 BDAB CCCN(CCC)C(=O)c1cnn2cccnc12 44007219 FWSHREQCJZOLHJ-UHFFFAOYSA-N 246.314 1.992 0 40 BDAB O=C(N[C@H]1CCc2cc(F)ccc21)c1cnn[nH]1 48926747 BDJVYNYQDRKSMA-JTQLQIEISA-N 246.245 1.361 0 40 BDAB COCCNC(=O)N1CC[C@H](c2ccccc2)C1 38567319 IWAIYELCIJUZMP-ZDUSSCGKSA-N 248.326 1.832 0 40 BDAB O=C(O)CC(=O)CC(=O)c1ccccc1 75612381 RTPQHRPDDDCSGE-UHFFFAOYSA-N 206.197 1.303 0 40 BDAB N[C@@H](C(=O)O)C1CCN(Cc2ccccc2)CC1 96881682 WQZUCVRXWNNCSU-CYBMUJFWSA-N 248.326 1.311 0 40 BDAB COc1c(C(=O)O)ccnc1Br 169806021 REOOSBWNNDBPLX-UHFFFAOYSA-N 232.033 1.551 0 40 BDAB C[C@H](NC(=O)c1cn(C)nn1)c1ccccc1 41511594 BCAPUVQTKAGDCG-VIFPVBQESA-N 230.271 1.306 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCC12CC(O)C2 606301419 BCCAJULAAKGQIN-XEVUQIKYSA-N 227.304 1.815 0 40 BDAB CC(C)NC(=S)NC[C@@H]1CCCO1 13818764 CCDKMDSIXOCBCA-QMMMGPOBSA-N 202.323 1.038 0 40 BDAB CCC[C@H](CC)CC1C(=O)NC(=O)NC1=O 5561117 DFKZQQDFVPVSEK-ZETCQYMHSA-N 226.276 1.185 0 40 BDAB O=C1Sc2ccccc2C(=O)N2CCC[C@H]12 5766219 SIYXJNJEPWRALG-SECBINFHSA-N 233.292 1.924 0 40 BDAB CCc1noc(C)c1[C@H]1CCCN1CC(=O)O 12398639 NOHJZBJJBYKAJB-SNVBAGLBSA-N 238.287 1.767 0 40 BDAB CC(C)[C@@H](O)[C@H](NCc1ccccc1)C(=O)O 13353583 NDNFVMQPYXTWOC-NWDGAFQWSA-N 237.299 1.246 0 40 BDAB S=C(NCc1ccco1)Nc1cnccn1 13784837 KAINFGJUHPDZIJ-UHFFFAOYSA-N 234.284 1.556 0 40 BDAB CC(=O)n1ncc2nc3ccccc3nc21 16322076 RXYGURAGZNVGEQ-UHFFFAOYSA-N 212.212 1.640 0 40 BDAB CC(C)C(=O)N1CCO[C@H](c2ccccn2)C1 205700238 MABUYGZQCVVPNK-LBPRGKRZSA-N 234.299 1.638 0 40 BDAB CN1CCC[C@H]1c1cncc(-c2cc[nH]n2)n1 1848356132 XLECIRPREUEWPQ-LBPRGKRZSA-N 229.287 1.633 0 40 BDAB O=C(N[C@H]1CCC[C@H]1O)c1cccc(F)c1 6321586 AOCOGSOKPSLRBO-WDEREUQCSA-N 223.247 1.469 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](CF)C2)ncc1F 2086923620 HLIVZOIUXLXSRZ-SECBINFHSA-N 240.253 1.961 0 40 BDAB O=C(CCF)N1C[C@H]2CC[C@H]1[C@H]2OCC1CC1 2055713211 GUDKZSFIQAVREN-MDZLAQPJSA-N 241.306 1.762 0 40 BDAB O=C(O)CCCCCNC(=O)CCCCCO 1866013628 HYXNQEWROSYIIJ-UHFFFAOYSA-N 245.319 1.300 0 40 BDAB COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100084149 BEBYNYCNFDDIFE-WWAQEKKBSA-N 210.273 1.491 0 40 BDAB O=C(Nc1ccc2c(c1)CCO2)c1cnccn1 31343508 RWCGPTYXYNJBMQ-UHFFFAOYSA-N 241.250 1.664 0 40 BDAB O=C(NCc1ccccn1)c1ccco1 288476 FLAIHRSAPNWGRU-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB CC(C)CCCNC(=O)c1cnn2cccnc12 32797025 YPUSKHURUCWWLU-UHFFFAOYSA-N 246.314 1.895 0 40 BDAB CC(C)NC(=S)NCCn1cc(Cl)cn1 2770820 RPKAUNQUIGCOIC-UHFFFAOYSA-N 246.767 1.409 0 40 BDAB Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3 1294774 KHBUEXGTICPMKC-UHFFFAOYSA-N 236.296 1.167 0 40 BDAB CC(=O)N1CN=C2Sc3ccccc3N2C1 1587306 KAZWWZXKGRRUTL-UHFFFAOYSA-N 233.296 1.732 0 40 BDAB O=C1NC(=O)[C@@H](c2ccc(Cl)cc2Cl)N1 1661287 IIYSBQAYCYDHQX-SSDOTTSWSA-N 245.065 1.874 0 40 BDAB c1cnc(N2CCO[C@H]3CCCC[C@@H]32)nc1 79017473 USLFZHAQIXFRAG-QWRGUYRKSA-N 219.288 1.624 0 40 BDAB Cc1cc2ccccn2c1C(=O)C(=O)O 2026755 CCPXKHHOEGGLHV-UHFFFAOYSA-N 203.197 1.515 0 40 BDAB CC(C)OC(=O)CSCC(=O)OC(C)C 2390221 MWKRETCQQBSARE-UHFFFAOYSA-N 234.317 1.623 0 40 BDAB Cc1nc2c3nsnc3ccc2n1C 12463258 QSDGVTVIRAXBDB-UHFFFAOYSA-N 204.258 1.886 0 40 BDAB CCCC[C@H](CC)CNC(=O)C(=O)NCCC 3178119 CZCSNAWLUPAWNA-NSHDSACASA-N 242.363 1.845 0 40 BDAB Cn1nnnc1SCc1ccccc1F 883707 YQONKGBEJYCDQO-UHFFFAOYSA-N 224.264 1.642 0 40 BDAB COCCc1noc([C@@H](N)CCSC)n1 42436203 DVZZXBSNBJGDLJ-ZETCQYMHSA-N 231.321 1.011 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1O)c1cccs1 6473027 ARLGVLYAAITFPF-DTWKUNHWSA-N 225.313 1.781 0 40 BDAB COc1cccc(NC(=O)N[C@H](C)C(=O)O)c1 33734633 YCZDTQBKJHWMGN-SSDOTTSWSA-N 238.243 1.290 0 40 BDAB O=C(O)CCC(=O)c1cc(F)ccc1O 62714224 GEGQHBJMVLXZQV-UHFFFAOYSA-N 212.176 1.579 0 40 BDAB O[C@H]1CCN(CCOc2ccccc2Cl)C1 61707879 YRIUYYKTCASZNS-JTQLQIEISA-N 241.718 1.785 0 40 BDAB in-vitro COC(=O)[C@@H](O)c1ccc(Br)cc1 34320158 RRQIRYOPPDMWPF-QMMMGPOBSA-N 245.072 1.656 0 40 BDAB CC(=O)Nc1ccc([C@@H](C)C(=O)O)cc1 57347835 QIMLDDVXSIWEKG-SSDOTTSWSA-N 207.229 1.833 0 40 BDAB CCn1nc(C)c2nc(C)nc(NC)c21 57312608 FKBQQRTZTNNERF-UHFFFAOYSA-N 205.265 1.505 0 40 BDAB O=C1OCCN1c1cccc2c1CCNC2 43373345 GEEDIKXYZLKGCK-UHFFFAOYSA-N 218.256 1.289 0 40 BDAB in-vitro O=C(Nc1n[nH]c2ccccc12)C1CC1 12544288 QPJGKUFTQPWOSB-UHFFFAOYSA-N 201.229 1.911 0 40 BDAB in-vitro CNc1c(NC(C)=O)c(=O)oc2ccccc12 100494004 RWWPBTVIXOVZQJ-UHFFFAOYSA-N 232.239 1.793 0 40 BDAB CS(=O)(=O)C[C@H](O)c1cccc(Cl)c1 52788733 RTMROQWNQPZTMD-VIFPVBQESA-N 234.704 1.418 0 40 BDAB O=C(CNc1ccccn1)NCc1ccccc1 37870859 KQNADIQYPZUBHL-UHFFFAOYSA-N 241.294 1.810 0 40 BDAB CC(C)NC(=O)Nc1cccc(C(=O)N(C)C)c1 48119109 OFNSQJMKRZKADX-UHFFFAOYSA-N 249.314 1.918 0 40 BDAB C[C@@H](NC(=O)/C=C/c1cnn(C)c1)[C@H]1CCCO1 27873899 PNLMYOLUPLOJKW-PLWSPRCSSA-N 249.314 1.117 0 40 BDAB COC(=O)CSCC(=O)Nc1ccccc1 21960580 RDYTYZRGYSZSHR-UHFFFAOYSA-N 239.296 1.531 0 40 BDAB Cc1cnc(NC(=O)[C@H](C)n2cccn2)s1 28271015 ANBJEHSCPCTKGU-QMMMGPOBSA-N 236.300 1.848 0 40 BDAB COCCN(Cc1ccco1)C(=O)[C@H]1C[C@H]1C 45417117 WPXCXJSULUMHEI-PWSUYJOCSA-N 237.299 1.911 0 40 BDAB CCn1cc(C(=O)Nc2nccs2)cn1 27938285 DLWZMBKZGNVLMR-UHFFFAOYSA-N 222.273 1.612 0 40 BDAB COc1ccc(-c2n[nH]c([C@H](C)N)n2)cc1 61843970 ZABUVSRNJDAUSV-ZETCQYMHSA-N 218.260 1.500 0 40 BDAB CC(=O)CSc1nnc(-c2ccncc2)o1 2507061 CPJFICOTVNANPH-UHFFFAOYSA-N 235.268 1.813 0 40 BDAB COC[C@H](C)NC(=O)C1=Cc2ccccc2OC1 12983278 BWWAIZQCKYIHDX-JTQLQIEISA-N 247.294 1.614 0 40 BDAB NC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1 12936413 LWIOOFUKYBIRMZ-UHFFFAOYSA-N 247.298 1.850 0 40 BDAB C[C@@H](N)c1cccc(N2CCOC2=O)c1 38343283 XPEMBCIMCWZGKT-MRVPVSSYSA-N 206.245 1.663 0 40 BDAB in-vitro COCCN[C@](C)(CO)C1CCCCC1 82863450 OMVFQIVPQIOFKJ-GFCCVEGCSA-N 215.337 1.554 0 40 BDAB CC[C@@H](O)CN[C@H](CO)c1ccccc1 63002049 FDDWEIUVRCULNY-VXGBXAGGSA-N 209.289 1.081 0 40 BDAB COc1ccccc1N1CCC(=O)CC1 19430427 BIDXDLVTUIFALP-UHFFFAOYSA-N 205.257 1.865 0 40 BDAB in-vitro Cc1cc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)no1 4018820 VUIUWTHYORELHD-CBZSFBHOSA-N 246.266 1.519 0 40 BDAB Cc1ccc(C(=O)O)cc1N1CCOCC1 4245085 XIRXLFWLLYSPOR-UHFFFAOYSA-N 221.256 1.530 0 40 BDAB in-vitro Cn1ccs/c1=N\C(=O)c1ccccc1 6335025 DBGNHXLZECVUHC-QXMHVHEDSA-N 218.281 1.828 0 40 BDAB CC[C@@](C)(NC[C@H]1CCCO1)C(=O)O 22122890 VYMITRBMVSPODX-PSASIEDQSA-N 201.266 1.008 0 40 BDAB CC(C)C(=O)Nc1cccc(-n2cnnn2)c1 5451895 QOLBLPQDJUWYIO-UHFFFAOYSA-N 231.259 1.257 0 40 BDAB Cc1ccc(NC(=S)NCCN(C)C)cc1 6546490 NJNBEBPTKZSTQD-UHFFFAOYSA-N 237.372 1.843 0 40 BDAB CCc1ccc(C(=O)Nc2cnn(CCO)c2)o1 66381268 KEQSWDIEKCXIKE-UHFFFAOYSA-N 249.270 1.283 0 40 BDAB Clc1ccc2nnc(Br)n2n1 4901859 CGCZYGSVCBHXEC-UHFFFAOYSA-N 233.456 1.540 0 40 BDAB Cc1ccc(S(=O)(=O)C[C@H](C)N)cc1 68576927 QOXXAOXFOLCNBY-VIFPVBQESA-N 213.302 1.116 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H](F)C[C@H](CN)C1 91692683 RHXUKFGULJLRIL-RKDXNWHRSA-N 232.299 1.540 0 40 BDAB CCNc1ncc(C(=O)O)cc1Cl 19844634 AQUHMSXUKOCEPD-UHFFFAOYSA-N 200.625 1.865 0 40 BDAB CCO[C@@H]1C[C@@H](NS(C)(=O)=O)C1(CC)CC 96454071 LNGAQCLZOPDWSX-NXEZZACHSA-N 249.376 1.519 0 40 BDAB CCc1c(C)nc2nc(C(F)(F)F)nn2c1O 18240795 ZNSGDQXTALQWJV-UHFFFAOYSA-N 246.192 1.720 0 40 BDAB COc1cccc(CNC2CC(O)C2)c1 84442483 WRGNLCUGZYZLHJ-UHFFFAOYSA-N 207.273 1.308 0 40 BDAB CC(C)[C@@](C)(NC(=O)c1cccnc1)C(=O)O 97036330 OQQPUWXAPYXYNQ-GFCCVEGCSA-N 236.271 1.311 0 40 BDAB CC[C@H](OC(=O)c1coc2ccccc12)C(N)=O 95959290 RTSQZIZOSWZYDQ-JTQLQIEISA-N 247.250 1.854 0 40 BDAB CCn1c(-c2cnn(C)c2N)nc2cnccc21 88864627 RLVQTPNADCLMNU-UHFFFAOYSA-N 242.286 1.434 0 40 BDAB C[C@]1(CNC(=O)c2ccc[nH]2)CCCC[C@@H]1O 75093643 BVZVBZPDBZAQDN-WCQYABFASA-N 236.315 1.686 0 40 BDAB CCC(=O)N(CC)CCc1nccs1 89941536 BQXGCAVQYOBLJK-UHFFFAOYSA-N 212.318 1.944 0 40 BDAB Cc1cccc(-c2n[nH]c([C@H](C)N)n2)c1 61843925 KFMTYFZFDZWYFQ-QMMMGPOBSA-N 202.261 1.800 0 40 BDAB COc1c[nH]c(C(=O)Nc2ccccn2)cc1=O 61720543 YQAPVAHUCKEPOG-UHFFFAOYSA-N 245.238 1.031 0 40 BDAB Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)s1 36623615 LOZJSRIYEKKEBN-POYBYMJQSA-N 229.326 1.845 0 40 BDAB Cn1cc(C(=O)Nc2ccc(F)c(F)c2)nn1 38489065 ZTROLIGSCPATSA-UHFFFAOYSA-N 238.197 1.346 0 40 BDAB Cc1nn(C)c2nccc(N3CC[C@@](C)(O)C3)c12 516757049 FCLWDSWDCQNDAF-CYBMUJFWSA-N 246.314 1.238 0 40 BDAB COc1ccc(C(=O)Nc2ccn(C)n2)cc1F 57536100 XMVOSZBSVLSATH-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CNC[C@]2(C)C1 536949784 ZWRPWJNRJXPIGA-BXKDBHETSA-N 226.320 1.463 0 40 BDAB Cc1ncncc1-c1nnc(-c2cccnc2)o1 216614423 LSUPEHWCWAZSGQ-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB COCCn1c(N)nc2cc(F)ccc21 36899283 FUBHHWSITVTZSR-UHFFFAOYSA-N 209.224 1.404 0 40 BDAB COC(=O)C[C@@H](N)Cc1ccc(Cl)cc1 74480266 AGUHKFHVEXUODR-JTQLQIEISA-N 227.691 1.773 0 40 BDAB CCOC(=O)c1csc(COC)n1 39121828 WWRIWQCYMRUDRI-UHFFFAOYSA-N 201.247 1.466 0 40 BDAB CN1CCC[C@@H](c2cncc(N(C)C)n2)C1 72381279 SMQZPISRUTZHRD-SNVBAGLBSA-N 220.320 1.352 0 40 BDAB Fc1ccc(CN2CCCNCC2)c(F)c1 38086927 GJBYWPPOOYMNHP-UHFFFAOYSA-N 226.270 1.760 0 40 BDAB O=C(NCC[C@H](O)c1ccco1)c1ccco1 72242662 UVUNKDPYMQKHLX-VIFPVBQESA-N 235.239 1.726 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1COCCO1 32642451 AMBSRHNVKIEEFT-JTQLQIEISA-N 207.229 1.041 0 40 BDAB CC(C)C(=O)N1CCC(c2ccncn2)CC1 72344665 WQTXZGAPVCLEIM-UHFFFAOYSA-N 233.315 1.839 0 40 BDAB Cn1ncc2c1CCCN(C(=O)C1CCCC1)C2 72398457 CTANGXLZKFDCLX-UHFFFAOYSA-N 247.342 1.885 0 40 BDAB CC[C@@](C)(OC)C(=O)Nc1ccc(OC)nc1 225881844 HXVWTOFCRZQICH-GFCCVEGCSA-N 238.287 1.844 0 40 BDAB CC1=CCC[C@H](C)[C@H]1CN1CCNC(=O)CC1 191065639 AWZQQFPZPBDSLH-STQMWFEESA-N 236.359 1.801 0 40 BDAB CC(=O)Cn1ccc(=O)c2cc(F)ccc21 40164147 CLDSULOCUUJRDJ-UHFFFAOYSA-N 219.215 1.730 0 40 BDAB Cc1cnc(NC(N)=S)c(Br)c1 84845423 YISGTNGIIXFOQT-UHFFFAOYSA-N 246.133 1.808 0 40 BDAB CCC(=O)NC[C@@H]1COC2(CCCCCC2)O1 95991698 XDJCBMXLLUWVHV-LLVKDONJSA-N 241.331 1.979 0 40 BDAB CNC(=O)CCc1ccc2c(c1)OCCCO2 98009996 KGSUMSHYYLJDOL-UHFFFAOYSA-N 235.283 1.527 0 40 BDAB O[C@]1(COc2ccccc2)CCCNCC1 258599076 UNTRXMKISAFXNO-CYBMUJFWSA-N 221.300 1.570 0 40 BDAB COC(=O)[C@H](F)CN(C)C[C@@H]1CC=CCC1 252487890 IDKRJUFWKAAYKA-GHMZBOCLSA-N 229.295 1.786 0 40 BDAB Cc1cc(C(=O)NCCc2ccoc2)no1 90607368 MQMPZMCSPZRULL-UHFFFAOYSA-N 220.228 1.549 0 40 BDAB Cc1cc(CCCNC(=O)c2ccco2)on1 390825938 RSMIQEVAJIEIBV-UHFFFAOYSA-N 234.255 1.939 0 40 BDAB Cc1noc(CCC(=O)O)c1Br 675049985 DQEYDCZVHACADW-UHFFFAOYSA-N 234.049 1.763 0 40 BDAB CCN(CC)C(=O)CCn1nc(C)cc1C 32648372 GIELWKLDXAZAAP-UHFFFAOYSA-N 223.320 1.758 0 40 BDAB c1cc(=N[C@@H]2CCOC2)c(C2CC2)c[nH]1 872491683 ZRWPWQWTLUHNAI-SNVBAGLBSA-N 204.273 1.582 0 40 BDAB O=C(OC12CC(CO)(C1)C2)c1ccccc1 888088153 XIKKFFVYRDNYOF-UHFFFAOYSA-N 218.252 1.758 0 40 BDAB C[C@]1(O)CC[C@@H]1N1Cc2ccccc2C1 1775996334 YMNILLNQDGADER-STQMWFEESA-N 203.285 1.916 0 40 BDAB CC(C)(C)NC(=O)[C@@H]1NCCOc2ccccc21 85348007 XMUNKVKKSXXWIO-GFCCVEGCSA-N 248.326 1.624 0 40 BDAB O=C(OCc1ccsc1)[C@H]1COCCO1 78948972 MOKQJAXCHZARKV-SECBINFHSA-N 228.269 1.207 0 40 BDAB O=C(O)c1cccnc1OCC(F)F 84358085 KTBYCMVQEFPSEY-UHFFFAOYSA-N 203.144 1.424 0 40 BDAB in-vitro CN(CCc1ccccc1)C(=O)[C@H]1CC[C@H](N)C1 91545922 LOKZOPRYOQTDRM-KBPBESRZSA-N 246.354 1.815 0 40 BDAB C[C@]1(C2CC2)NC(=O)N(CC2CC2)C1=O 98020425 CWVHQVWKUBNJIX-LLVKDONJSA-N 208.261 1.117 0 40 BDAB N=c1ncn(Cc2ccccc2)c2nc[nH]c12 339542 CZJZYCFVITYHDO-UHFFFAOYSA-N 225.255 1.287 0 40 BDAB CN[C@@H](CC(C)C)CN1CCC[C@H]1CO 200643960 WFEJKSLMJICYST-RYUDHWBXSA-N 214.353 1.077 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@H](O)CC[C@H]21 575440833 KEZZKTYQLOJDSX-OPRDCNLKSA-N 227.304 1.767 0 40 BDAB COc1ccc(OC)c2c(=O)cc[nH]c12 5423243 RBGDYSSJLDSZSM-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB COC(=O)c1ccc(NC(=O)N(C)C)cc1 5508874 FIOMUJKUUZAUPR-UHFFFAOYSA-N 222.244 1.567 0 40 BDAB COc1ccccc1/C=C1/CCNC1=O 12402964 WBILLHHOTJRASZ-NTMALXAHSA-N 203.241 1.599 0 40 BDAB Cc1cc(OC[C@@H]2CCCNC2)ccn1 229585170 QWVKESNVGCUAPL-LLVKDONJSA-N 206.289 1.768 0 40 BDAB Cc1oncc1CNC(=O)NC1CCCC1 575605026 KQUCGEUJCOXZNM-UHFFFAOYSA-N 223.276 1.725 0 40 BDAB CC(C)C[C@H](N)C(=O)N[C@H](C)c1ccco1 35738304 QVDMUXFZYUXPLN-ZJUUUORDSA-N 224.304 1.830 0 40 BDAB Cc1ccc(C(=O)OCC(=O)NC2CC2)s1 3291645 DNFPFGWFGWJSLL-UHFFFAOYSA-N 239.296 1.492 0 40 BDAB Cc1nnc(SCC(=O)NC(C)(C)C)s1 5054017 NAHSUJUPKZMTQT-UHFFFAOYSA-N 245.373 1.853 0 40 BDAB Cc1nn(C)cc1C(=O)Nc1ccccc1 12015647 WZBRFGKKALNVLH-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB Cc1cccc([C@H]2CCCN2CC(=O)N(C)C)n1 72357210 OIDBMJPAIHFWRB-CYBMUJFWSA-N 247.342 1.615 0 40 BDAB CCCNC(=O)[C@@H](C)N1CCC[C@H](C)C1 52635164 LTDFOLRWEVUWFZ-WDEREUQCSA-N 212.337 1.633 0 40 BDAB O=C(O)CCCCCNC(=O)C1CCC1 22175958 AHWGHXJHSRVDDC-UHFFFAOYSA-N 213.277 1.548 0 40 BDAB CC[C@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)CCO1 30596798 NDPDBKFLBMZLTK-JTQLQIEISA-N 249.314 1.538 0 40 BDAB O=C(O)/C=C/C(=O)N1CCCc2ccccc21 124434 CBGATFOXQAAEQZ-BQYQJAHWSA-N 231.251 1.607 0 40 BDAB in-vitro C[C@@H](C(=O)N[C@H](C)Cc1ccco1)n1cccn1 40510211 OUCSLKPUWMTUOB-MNOVXSKESA-N 247.298 1.785 0 40 BDAB O=c1c2ccccc2ncn1C1CCNCC1 21155149 RCSWKIOCGLYWMS-UHFFFAOYSA-N 229.283 1.321 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)n2cc[n+](C)c2)C1 32628674 YNEFSKHVKXFIMW-GHMZBOCLSA-N 222.312 1.259 0 40 BDAB in-vitro Cc1ccc(CNC(=O)[C@H]2CCCN2)cc1F 32903571 JLPYDFONSCDECC-GFCCVEGCSA-N 236.290 1.502 0 40 BDAB CCCc1ccc([C@H](C)NCC(N)=O)cc1 95864187 PGDBGGLNQXTXLK-JTQLQIEISA-N 220.316 1.775 0 40 BDAB in-vitro CCOc1ccc(NC(=O)N2CCNC2=O)cc1 43525 KKVGHUKWZICGQN-UHFFFAOYSA-N 249.270 1.642 0 40 BDAB CCOC(=O)c1cnc2cc(C)nn2c1C 95730 NPHJHMNEJZRHGG-UHFFFAOYSA-N 219.244 1.523 0 40 BDAB COc1ccc(C(N)=O)c(Cl)c1OC 132435 RTGUEWMXSKEOOA-UHFFFAOYSA-N 215.636 1.456 0 40 BDAB COC(=O)c1cc(F)cc(Br)c1N 37475519 PVUADFGTWZCZTQ-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB O=C(O)C1=C[C@H]2C=C(Cl)C=C[C@@H]2OC1=O 1705119 WRZTVJCAWPFAED-XRGYYRRGSA-N 226.615 1.232 0 40 BDAB O[C@@H]1CSC[C@H]1NCc1ccccc1 4026091 QYXKARVYASZTJQ-GHMZBOCLSA-N 209.314 1.253 0 40 BDAB biogenic CSc1nc(N(C)C)c2[nH]ncc2n1 4353723 POAOXBHTJRIMMR-UHFFFAOYSA-N 209.278 1.141 0 40 BDAB Cc1c(NCc2cccn2C)cnn1C 20351699 DJBODVCJHCNMRC-UHFFFAOYSA-N 204.277 1.679 0 40 BDAB CCOC(=O)[C@H](C)Sc1cnns1 1391457 VHLYYWKOVUYTJC-YFKPBYRVSA-N 218.303 1.582 0 40 BDAB Cc1cccc(-n2nc(C)c(C(=O)O)n2)c1 9280265 QLABENRQHXOEHL-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB Cc1cnc(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)[nH]1 108122303 ZTCIIZLKYTWKRD-HRDYMLBCSA-N 221.260 1.224 0 40 BDAB COc1cc(CNC(=O)c2ccco2)ccn1 36396376 TVBOIAIWPQBOGQ-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB COC(=O)[C@H](C)c1ncc(Br)cn1 498050770 PIIAAOVXELQGMD-RXMQYKEDSA-N 245.076 1.516 0 40 BDAB CCNC[C@@H](O)COc1c(C)ccc(C)c1C 2624972 OCOBXEYZTVBDFP-CYBMUJFWSA-N 237.343 1.961 0 40 BDAB NC[C@H](CO)Cc1ccc(C(F)(F)F)cc1 19391508 HYJBAQRUUJIMAS-SECBINFHSA-N 233.233 1.815 0 40 BDAB in-vitro COc1cc(CN)c(Br)cc1O 38343231 KNXQYRQIEZKBBG-UHFFFAOYSA-N 232.077 1.622 0 40 BDAB O=C(O)[C@@H](c1ccccc1)n1cccn1 19408440 AMAPMVWSJNXHCG-SNVBAGLBSA-N 202.213 1.557 0 40 BDAB in-vitro O=C(O)c1coc(=O)c(Br)c1 3900984 OLFBKUQZKITGSJ-UHFFFAOYSA-N 218.990 1.101 0 40 BDAB biogenic CC[C@H](C(=O)O)N1C(=O)[C@H](C)Oc2ccccc21 5185121 PHHQPAMCZCDDGC-DTWKUNHWSA-N 249.266 1.664 0 40 BDAB CN(C)c1cncc([C@@H]2CCCNC2)n1 19686775 PYNQWSQDMRIOJT-SECBINFHSA-N 206.293 1.010 0 40 BDAB C1CC[C@@H](CCOC[C@H]2CCCO2)NC1 14632321 POLNDYKRIKKWTI-NWDGAFQWSA-N 213.321 1.714 0 40 BDAB in-vitro Clc1ccc(-c2cnn3cnnc3n2)cc1 4776740 KIMXUUNPCZOISW-UHFFFAOYSA-N 231.646 1.840 0 40 BDAB C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCOC1 95427606 CJFDNTXCBCOABD-PWSUYJOCSA-N 249.310 1.476 0 40 BDAB Fc1ccc(CCCN2CCNCC2)cc1 19801373 NHJVBUCDXYSHFR-UHFFFAOYSA-N 222.307 1.664 0 40 BDAB COCCNCc1ccc(F)cc1F 19881120 RAQPRQJXSAFOPJ-UHFFFAOYSA-N 201.216 1.701 0 40 BDAB O=c1[nH]ncn1-c1cccc(C(F)(F)F)c1 8672141 VSMRCJLLCFCSNL-UHFFFAOYSA-N 229.161 1.579 0 40 BDAB CCCCc1c(C)nc2nc(C)nn2c1O 18222256 AHGVBWKKIHSNST-UHFFFAOYSA-N 220.276 1.789 0 40 BDAB C[C@@H]1CN(C[C@H](O)C(F)(F)F)CCCO1 82680315 RJGXMZJLYVNRMT-SFYZADRCSA-N 227.226 1.020 0 40 BDAB NC(=O)c1cn(CC2CCC2)c(C2CC2)n1 95435650 TWPRHHSLKYQUHD-UHFFFAOYSA-N 219.288 1.660 0 40 BDAB CCOC(CN1CCOCC12CCC2)OCC 97141161 ANTPIMMOYNQTDU-UHFFFAOYSA-N 243.347 1.640 0 40 BDAB C[C@H](CN[C@H](C)CO)c1ccc(F)cc1 97231137 HKGDJZSORJNGMS-NXEZZACHSA-N 211.280 1.900 0 40 BDAB CCS(=O)(=O)N1CCC[C@H]1c1nccs1 74909445 GJDKGCGPWTZOQG-QMMMGPOBSA-N 246.357 1.630 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)CCCCCN 64219637 XREMTGLZTIREIM-VIFPVBQESA-N 216.325 1.175 0 40 BDAB Cc1ccc(C(=O)NCc2nccs2)c(=O)[nH]1 75120146 DOYFYBBWFIBEDL-UHFFFAOYSA-N 249.295 1.070 0 40 BDAB O=C(Cc1ccsc1)Nc1nncs1 21214078 JUMDIBJNFPEUBL-UHFFFAOYSA-N 225.298 1.781 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1ccccc1Cl 62712978 AEVYINNWPVDCNX-GMSGAONNSA-N 211.648 1.609 0 40 BDAB CC(=O)OCc1ccc(O)c(C(C)=O)c1 38524095 LVTZOHMUQQNWMP-UHFFFAOYSA-N 208.213 1.658 0 40 BDAB C[C@H]1CN(CCO)CCN1c1ccccc1 31938338 XUUWFNWHQSONHA-LBPRGKRZSA-N 220.316 1.189 0 40 BDAB in-vitro O=C(C[C@@H](O)C(F)(F)F)C(F)(F)F 33807722 HREDTDSRRVXSDL-UWTATZPHSA-N 210.073 1.431 0 40 BDAB CCNC(=O)c1ccc(Cn2ccnc2)cc1 38832167 OFJCETANSARMHP-UHFFFAOYSA-N 229.283 1.681 0 40 BDAB O=C(O)C1(C(=O)O)[C@@H]2CCCCCC[C@H]21 3852248 LGOHMXCZCZCTLH-HTQZYQBOSA-N 212.245 1.742 0 40 BDAB biogenic CC(C)[C@H](CC[C@@H](C)C(=O)O)C(=O)O 3845742 PYGSKCQLRSKAOQ-SFYZADRCSA-N 202.250 1.844 0 40 BDAB biogenic COc1ccc([C@@H](CN)N(C)C)c(OC)c1 38827582 PIVGAJNHFRGDPV-LLVKDONJSA-N 224.304 1.265 0 40 BDAB CC(C)(C)C[C@@H]1N[C@H](C(=O)O)CS1 35572347 WBGSEGFGHVFBQZ-NKWVEPMBSA-N 203.307 1.538 0 40 BDAB CCc1noc(-c2ccc(OCC(=O)O)cc2)n1 34797878 MKMYPHHGNYQSKD-UHFFFAOYSA-N 248.238 1.762 0 40 BDAB C[C@H]1CN(C(=O)[C@H]2CCCO2)C(C)(C)CO1 36075953 XZWXXRSSHUOAIM-VHSXEESVSA-N 227.304 1.191 0 40 BDAB COc1coc(C(=O)NCCC(C)C)cc1=O 38516591 INXKAFFWDBPKIM-UHFFFAOYSA-N 239.271 1.424 0 40 BDAB biogenic CCNC(=O)CSc1nc(C)c(C)o1 32893835 KKHOHIZMZBUGOL-UHFFFAOYSA-N 214.290 1.520 0 40 BDAB C[C@](CN)(c1cccs1)N1CCOCC1 70453220 VWHQKSNWEWIICM-NSHDSACASA-N 226.345 1.254 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](COCCN)C1 79390621 ULPNOFXHGUXZLK-SNVBAGLBSA-N 244.335 1.219 0 40 BDAB Cc1csc(S[C@H]2CCN(C)C2=O)n1 78757685 OKXYKKFAOCZYGC-ZETCQYMHSA-N 228.342 1.774 0 40 BDAB CCOc1cccc([C@H]2CN(C)C[C@@H]2N)c1 217662231 NGXVBQRXWPZTTC-OLZOCXBDSA-N 220.316 1.442 0 40 BDAB COc1ncccc1C(=O)c1ccco1 43210671 NBBLJIMBHUNLKH-UHFFFAOYSA-N 203.197 1.914 0 40 BDAB CCCCN1NC(CC)(CC)NC1=S 225352459 UMTIMAYRNYBEBA-UHFFFAOYSA-N 215.366 1.998 0 40 BDAB CN(C)C1(CNC(=O)c2cccnc2)CCCC1 46707952 FMIGUGUDFPZFHZ-UHFFFAOYSA-N 247.342 1.686 0 40 BDAB COc1ccc(Cn2cncc2N)c(OC)c1 199538715 OZNRRJFWOJDJSA-UHFFFAOYSA-N 233.271 1.531 0 40 BDAB CCN(CC)C(=O)C(=O)Nc1cccc(C)c1 48724704 PKBCKODTYRXBMY-UHFFFAOYSA-N 234.299 1.802 0 40 BDAB COc1ccc([C@H](CN)OC)c(OC)c1 49814958 MZWGJHGEZQUTCY-NSHDSACASA-N 211.261 1.350 0 40 BDAB CCC(=O)NCC(=O)N1CCc2ccccc21 41428227 SRFSMNOQOVAIQF-UHFFFAOYSA-N 232.283 1.102 0 40 BDAB C[C@H](O)CN(C)c1cnnc2ccccc12 82461937 SNPPOYZDFGNYAL-VIFPVBQESA-N 217.272 1.447 0 40 BDAB O=C(O)[C@H]1CCN(c2cc(Cl)ncn2)C1 96515927 QRTKHZRBWSVSOX-LURJTMIESA-N 227.651 1.041 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1ccccc1 96519375 SPTCNSJLXYHZRT-MWLCHTKSSA-N 228.313 1.543 0 40 BDAB Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1 97097951 OOUGKVOXNPJHKW-UHFFFAOYSA-N 247.338 1.605 0 40 BDAB CS(=O)(=O)c1n[nH]cc1-c1ccccc1F 96524729 HXWZHQLXVHSSRZ-UHFFFAOYSA-N 240.259 1.619 0 40 BDAB CC(=O)N1C[C@H]2CN(C)c3ccccc3[C@@H]2C1 96083233 UVQWSNWEHJBURI-DGCLKSJQSA-N 230.311 1.698 0 40 BDAB Cc1nc(C(F)(F)F)nc(C)c1C(=O)O 95932889 VYPLQBIHGYKXRS-UHFFFAOYSA-N 220.150 1.810 0 40 BDAB C[C@H](O)[C@H]1CCN(CC2(O)CCCCC2)C1 95993817 YUTBNTZMHMSKGP-RYUDHWBXSA-N 227.348 1.384 0 40 BDAB O=C1Nc2c(Cl)cccc2C12CCNCC2 98213590 HJYMNWHUSITVEO-UHFFFAOYSA-N 236.702 1.913 0 40 BDAB CCOCCN1C[C@@H](O)C[C@H]1CC(C)C 252514334 CKPGDQNLDMXXFP-NEPJUHHUSA-N 215.337 1.504 0 40 BDAB CC(C)n1nccc1CNC[C@@H]1CCCO1 256051019 HJWHFKJKQNNZSY-LBPRGKRZSA-N 223.320 1.733 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@@H]1c1ccccc1F 256050666 GBEPZEFDCBRQMQ-QWRGUYRKSA-N 236.290 1.835 0 40 BDAB Oc1nc([C@H]2CCCN2)nc2ncccc12 253536215 LBHHSJFEENNYPZ-MRVPVSSYSA-N 216.244 1.155 0 40 BDAB CC1(S(=O)(=O)N2CCC23CCOCC3)CC1 657075355 IYAZFQAIAPJBHL-UHFFFAOYSA-N 245.344 1.124 0 40 BDAB COC(=O)c1cc(F)c(F)c2[nH]c(O)nc12 725343383 POFCHHMEYRCEFZ-UHFFFAOYSA-N 228.154 1.333 0 40 BDAB Cn1cnc2c(N3CCC[C@H](CF)C3)ncnc21 882801708 ZOFAJMOFLFFWEP-SECBINFHSA-N 249.293 1.549 0 40 BDAB CC(C)C(=O)N1CCN(Cc2ccncc2)CC1 44868557 XHKFRXWVQIGMJK-UHFFFAOYSA-N 247.342 1.382 0 40 BDAB O=C(NCCCn1ccnc1)[C@H]1CC=CCC1 48325579 LFLSSALEUSVNGF-LBPRGKRZSA-N 233.315 1.746 0 40 BDAB CC[C@@H](C)C(=O)N(CC)C[C@H]1CCOC1 48432390 MCVCXLIWJPPQGH-GHMZBOCLSA-N 213.321 1.918 0 40 BDAB CC(C)C[C@@H](O)CNC(=O)C[C@@H]1C=CCC1 89802503 LCBJBCFBXDKXGJ-VXGBXAGGSA-N 225.332 1.866 0 40 BDAB CS[C@H](C)CNC(=O)N[C@@H](C)[C@@H]1CCCO1 89900861 RFWHLZYFKTWYSS-UTLUCORTSA-N 246.376 1.605 0 40 BDAB CN1CC[C@@H](C(=O)NCc2ccccc2)C1 82305158 IGGZIXHQPQPOOH-GFCCVEGCSA-N 218.300 1.255 0 40 BDAB COc1ccc(Br)c(F)n1 96395145 MQTONQLSSAOFRP-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB in-vitro NC(=O)[C@@H]1CCCN1c1cnc2ccccc2n1 41872616 DSLANAWHTJUXEB-NSHDSACASA-N 242.282 1.084 0 40 BDAB COC(=O)[C@@]1(C)CC[C@@](C)(C(=O)OC)C1 196216138 APNPMNBRZOEDET-PHIMTYICSA-N 214.261 1.529 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](N)C[C@H]21 725325428 OENBFERNPXQQOI-HFJXHZNHSA-N 212.293 1.486 0 40 BDAB Cc1ccc(NC(=O)C(=O)NC2CC2)cc1F 5251220 NOZRYOJYOQPPOM-UHFFFAOYSA-N 236.246 1.351 0 40 BDAB NC(=O)OC[C@@H]1CSC2(CCCCC2)O1 5374736 WXAUMUJAOKGUCL-MRVPVSSYSA-N 231.317 1.874 0 40 BDAB CCOC(=O)C1=CNc2ccccc2N=C1N 5499643 JQUOUDGGGAKTDU-UHFFFAOYSA-N 231.255 1.548 0 40 BDAB CCO[C@@]1(O)CC(C)=NN1C(=N)c1ccccc1 5905811 RASDQFFBLYBQQJ-ZDUSSCGKSA-N 247.298 1.776 0 40 BDAB Cn1nc(C2CC2)cc1COCCC(=O)O 12398864 ZCFZYPCTNMRFQE-UHFFFAOYSA-N 224.260 1.289 0 40 BDAB COc1ccc2c3c([nH]c2c1)CNCC3 13587968 SCIRNASYBOGBOO-UHFFFAOYSA-N 202.257 1.822 0 40 BDAB in-vivo O=C(O)CCCNC(=O)/C=C/c1ccccc1 19518079 AUVXCBZLFARHDB-CMDGGOBGSA-N 233.267 1.681 0 40 BDAB CCOc1ccccc1[C@@H](CN)N(C)C 19796134 BSRJPKHPOWGXHU-LLVKDONJSA-N 208.305 1.647 0 40 BDAB CO[C@H](CN(CCO)C1CC1)c1ccccc1 252502992 UWPBFIKJRASKKG-CQSZACIVSA-N 235.327 1.831 0 40 BDAB c1cc(CNCCN2CCCC2)cs1 20126778 XUJLQMYDDJQGIZ-UHFFFAOYSA-N 210.346 1.934 0 40 BDAB CN(C)CCNCc1ccc(F)c(F)c1 22142131 BJWXDXKVROFRQK-UHFFFAOYSA-N 214.259 1.616 0 40 BDAB in-vitro O[C@@H]1CCC[C@@H]1N1CCc2ccccc2C1 217798270 OKFSUFYTHUYHCJ-UONOGXRCSA-N 217.312 1.958 0 40 BDAB CCC(=O)NC[C@H](O)c1ccc(N(C)C)cc1 90611617 READANKMDOOWFN-LBPRGKRZSA-N 236.315 1.312 0 40 BDAB O=C(Nc1nc[nH]n1)c1cc(Cl)ccn1 40071191 JJINFRDLAOGDSI-UHFFFAOYSA-N 223.623 1.105 0 40 BDAB CCCC(=O)N1CCO[C@@H]2CCCC[C@H]21 41194483 FPVLNZAIMLDQNK-GHMZBOCLSA-N 211.305 1.957 0 40 BDAB CC(=O)Nc1nc(C(=O)NC(C)(C)C)cs1 32967586 MFFGANQIXGMIND-UHFFFAOYSA-N 241.316 1.630 0 40 BDAB NC(=O)CCNC12CC3CC(CC(C3)C1)C2 34638 MHLLUGXZWLJYSC-UHFFFAOYSA-N 222.332 1.420 0 40 BDAB C[C@H](CN)c1ccc(S(C)(=O)=O)cc1 37245793 KTRIMZPQYWSEMI-MRVPVSSYSA-N 213.302 1.152 0 40 BDAB in-vitro CNC(=O)NCc1c(F)cccc1Cl 139331 FVBYKWBMJQUZTR-UHFFFAOYSA-N 216.643 1.908 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccsc1 208624 BOKKBYFFNHWOJO-ZZXKWVIFSA-N 210.283 1.093 0 40 BDAB CNC1CCN(Cc2ccncc2)CC1 37469304 VMZLTORMMGHBTN-UHFFFAOYSA-N 205.305 1.265 0 40 BDAB in-vitro CS[C@H]1CCC[C@H]1N(C)CCCO 78947989 XBHRSXQZFZPHGY-ZJUUUORDSA-N 203.351 1.585 0 40 BDAB C[C@@](O)(C(F)(F)F)[C@](C)(O)C(F)(F)F 1697657 NQCMZARTWFMRLM-IMJSIDKUSA-N 226.116 1.613 0 40 BDAB C=COCCC(C(=O)OCC)C(=O)OCC 1748844 FHBPLNAJCDTIPP-UHFFFAOYSA-N 230.260 1.279 0 40 BDAB COc1ccc2[nH]cc([C@H](O)CN)c2c1 6018837 LXJQQNSPZRPXLY-LLVKDONJSA-N 206.245 1.169 0 40 BDAB C[C@@H](NC(=O)CSCCO)c1ccccc1 8266038 WCYUUMOWIHIBDS-SNVBAGLBSA-N 239.340 1.589 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccncc1 100237639 YJRRAUYBGKRWRK-FSZOTQKASA-N 240.262 1.393 0 40 BDAB CCNC(=O)c1ccc2c(c1)OCCCO2 35511641 QYCPQWNOQYHANO-UHFFFAOYSA-N 221.256 1.598 0 40 BDAB CC(=O)N1CCc2cc(C(=O)[C@H](C)O)ccc21 57568302 MAUTYGUYAMHKRQ-QMMMGPOBSA-N 233.267 1.159 0 40 BDAB CC(=O)[C@H]1C(=O)[C@@H](C(C)=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 102940473 YHMPNGRXPJYGHK-NFXCPBFJSA-N 232.279 1.418 0 40 BDAB C[C@]1(CO)COCCN1Cc1ccccc1 95347849 WBPZLUWUMMIRCP-ZDUSSCGKSA-N 221.300 1.270 0 40 BDAB in-vitro Cc1cc(C(=O)N2CCC[C@@H](C)C2)nn1C 28576380 SWTGHTLLHVYDBI-SECBINFHSA-N 221.304 1.601 0 40 BDAB CCCN1CCN(C[C@@H](N)[C@H](C)CC)CC1 20073790 RBCWTVMIYMMQII-CHWSQXEVSA-N 227.396 1.387 0 40 BDAB O=C(O)c1ccnc(OCC(F)(F)F)c1 2524975 HHIMRBSDYARGRE-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB in-vitro CC(C)[C@H](N)C(=O)N1CCc2ccccc2C1 11958445 NTNPSBQLMFHLCP-ZDUSSCGKSA-N 232.327 1.555 0 40 BDAB CS(=O)(=O)N1CCC[C@H](C(F)(F)F)C1 4071348 VMZBMHUOGTUGDW-LURJTMIESA-N 231.239 1.220 0 40 BDAB C[N+]1=C2CCCCCN2[C@](O)(c2ccccc2)C1 4165180 SYVAXBZGMNXKSU-OAHLLOKOSA-N 245.346 1.762 0 40 BDAB CN([C@@H]1CCCc2ccccc21)S(N)(=O)=O 65451918 JGUWSODORNOSPG-LLVKDONJSA-N 240.328 1.199 0 40 BDAB CN(C)C(=O)c1ccc([C@H]2CCCNC2)nc1 19686406 HDSHOILACZALKA-JTQLQIEISA-N 233.315 1.250 0 40 BDAB CC(=O)c1c(C)nn(C[C@H](C)C(=O)O)c1C 4502555 SAMRRADEFYZVRK-LURJTMIESA-N 224.260 1.423 0 40 BDAB CCCS(=O)(=O)CCN[C@@H]1CCCC[C@@H]1C 97163489 OPTPWZGLQVRZQX-NWDGAFQWSA-N 247.404 1.980 0 40 BDAB CC1=C[C@@]2(C)[C@H](OC1=O)[C@@H]1OC(=O)C(C)=C[C@]12C 4649450 SGWBVFIDGOMQAI-DHPDLVEQSA-N 248.278 1.756 0 40 BDAB Nc1nonc1-c1cc(-c2ccccc2)on1 20530342 XWNQCNCMCNGPSW-UHFFFAOYSA-N 228.211 1.974 0 40 BDAB CCN1C(=O)[C@@H](C)Oc2c(N)cccc21 15021874 PDYNJNPQTIWICG-SSDOTTSWSA-N 206.245 1.403 0 40 BDAB CCNC(=O)c1csc([C@@H](C)OCC)n1 96416401 IEDSDKQZPNWTDK-SSDOTTSWSA-N 228.317 1.990 0 40 BDAB CN(C)C(=O)CNc1ccnc2cc(F)ccc12 83844095 WJDJBYKJYFGBDR-UHFFFAOYSA-N 247.273 1.874 0 40 BDAB CC[C@@H](N)C(=O)Nc1ccc2c(c1)C(=O)CCC2 97228771 CLAGLENTGADNRM-GFCCVEGCSA-N 246.310 1.881 0 40 BDAB C1CSCCN(C[C@@H]2CCOC2)C1 95441988 UDTFZUZGUULJBW-JTQLQIEISA-N 201.335 1.462 0 40 BDAB Cc1oc(CNC(=O)C2CC=CC2)cc1C(=O)O 85159745 CJNDRQSUMDVRRE-UHFFFAOYSA-N 249.266 1.869 0 40 BDAB C[C@H](N)C(=O)Nc1cc(C(C)(C)C)ccc1O 95956856 JKQVZGZIQLUWFM-QMMMGPOBSA-N 236.315 1.975 0 40 BDAB CN(C)Cc1nn(C)c(N)c1Cc1ccccc1 26511962 UATLYICIPVJBBC-UHFFFAOYSA-N 244.342 1.655 0 40 BDAB COc1ccc(NCCc2n[nH]c(C)n2)cc1 62719265 WCTQSJDDKRYNSX-UHFFFAOYSA-N 232.287 1.776 0 40 BDAB CN1CCN(CCOc2cccc(C=O)c2)CC1 31977631 VUJSEKOVNTXOJD-UHFFFAOYSA-N 248.326 1.125 0 40 BDAB N[C@@H]1CCCN(c2ccc(F)cc2F)C1=O 70061677 ICHBVVBYLROTKC-SECBINFHSA-N 226.226 1.419 0 40 BDAB CCn1c(C(=O)O)cn(CC(C)C)c1=O 536959701 RUIOARBDAXSDTF-UHFFFAOYSA-N 212.249 1.024 0 40 BDAB NCc1ccc(Oc2ccccc2CO)nc1 70453876 AMYVEIFCZQPTGH-UHFFFAOYSA-N 230.267 1.825 0 40 BDAB O=C(NC1CC1)c1coc(Br)c1 30553932 ZCQOKEBEQQNLAX-UHFFFAOYSA-N 230.061 1.934 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)C1CCCCC1 42511683 KIZMVCRCYPJQDE-LLVKDONJSA-N 235.331 1.968 0 40 BDAB CCN1CCN(C(=O)/C=C\c2ccc(C)o2)CC1 32572668 JDDDFGSICKRJDW-SREVYHEPSA-N 248.326 1.765 0 40 BDAB CNc1cc(C)nc([C@H]2CCCN(C)C2)n1 72381299 UYCZSBKJDIJBHQ-JTQLQIEISA-N 220.320 1.636 0 40 BDAB CC(C)(C)NC(=S)Nc1cnccn1 38812563 PWVTZKJDEBTBCK-UHFFFAOYSA-N 210.306 1.562 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)o1 216412567 OXJRBCKEGPFUFX-RKDXNWHRSA-N 209.245 1.318 0 40 BDAB CNC1CCN(Cc2cncs2)CC1 72203310 BLPVCLMAVLWITR-UHFFFAOYSA-N 211.334 1.327 0 40 BDAB COCCCNc1nc(C)nc2c(C)nn(C)c12 32650390 PBXIEWAVSBZHHM-UHFFFAOYSA-N 249.318 1.429 0 40 BDAB Clc1cccc(OC[C@@H]2CNCCO2)c1 70834082 QPDQOUDOOAATJB-NSHDSACASA-N 227.691 1.707 0 40 BDAB CCOC(=O)[C@@H](CC(=O)C(C)(C)C)C(C)=O 36427047 RNCMRWOMOSMYRA-VIFPVBQESA-N 228.288 1.760 0 40 BDAB CC(C)N(C(=O)CN)[C@H]1CCCC[C@@H]1N(C)C 79407000 REBNPYJAAIJZKA-RYUDHWBXSA-N 241.379 1.055 0 40 BDAB CN(CC1CCOCC1)C[C@@H]1CCCCN1 42783454 MHPNEVVMWGFWMF-ZDUSSCGKSA-N 226.364 1.487 0 40 BDAB Cc1nc([C@H]2CCCNC2)cc(N2CCCC2)n1 72386399 CHJVQUHMXNBIBW-LBPRGKRZSA-N 246.358 1.852 0 40 BDAB CC(C)CC(=O)OCCC1CCNCC1 42769117 AKBYGZNYJONGSG-UHFFFAOYSA-N 213.321 1.965 0 40 BDAB Nc1nccc(-c2ccc(C(=O)O)o2)n1 85392504 PJSWTCUPNFCAJN-UHFFFAOYSA-N 205.173 1.017 0 40 BDAB CC(=O)Nc1cccc(OC[C@@H]2CCNC2)c1 42772726 VAQDACDNDKWIEA-LLVKDONJSA-N 234.299 1.633 0 40 BDAB O=C(O)Cc1cnc(-c2ccccc2F)[nH]c1=O 49468576 XWYFXSXAGWWBQB-UHFFFAOYSA-N 248.213 1.203 0 40 BDAB Ic1cnc2n1CCC2 40448077 JFERXDIZKVBYTM-UHFFFAOYSA-N 234.040 1.434 0 40 BDAB CNC(=O)Cc1nc(C(C)(C)C)cs1 96501806 BTWBGESEJOJJGI-UHFFFAOYSA-N 212.318 1.729 0 40 BDAB CS(=O)(=O)c1c[nH]nc1-c1ccccc1 95097872 COORCZHSXNOALF-UHFFFAOYSA-N 222.269 1.480 0 40 BDAB c1ccc(N2CCC[C@@]3(CNCCO3)C2)cc1 96226218 GNTCZIOTMHGZAK-CQSZACIVSA-N 232.327 1.645 0 40 BDAB O=[N+]([O-])/C=C\c1c2c(cc3c1OCC3)OCC2 90367187 OSQPPRJKZDKNHJ-RJRFIUFISA-N 233.223 1.804 0 40 BDAB Fc1cccc(N2C[C@@H]3CON[C@@H]3C2)c1 96082160 WKLMXIVXGOCLHH-LDYMZIIASA-N 208.236 1.165 0 40 BDAB C1CC2(CCN1)CCOC[C@H]2COCC1CC1 96106490 YHMHIWMOQKXSMU-ZDUSSCGKSA-N 239.359 1.819 0 40 BDAB Brc1cnn2c1OCCC2 95095599 LWKRQSQTGUGFAU-UHFFFAOYSA-N 203.039 1.428 0 40 BDAB CN1CCC[C@H]1c1n[nH]c2c1[C@@H](N)CCC2 96515794 ZVFZUUAVIAYGQA-WPRPVWTQSA-N 220.320 1.513 0 40 BDAB O=C(O)Cc1nc(Cl)nc2ccccc12 258378837 YYGCMSDRDQOPHE-UHFFFAOYSA-N 222.631 1.910 0 40 BDAB COc1ccc([C@H]2CN(C)[C@@H]3CCCN[C@H]23)cc1 257201049 AFZABOLGCUAUMB-RBSFLKMASA-N 246.354 1.845 0 40 BDAB COC(=O)CNc1ccc(Br)cn1 21512382 YEUURHOSIOKYFP-UHFFFAOYSA-N 245.076 1.429 0 40 BDAB CC(C)n1nnnc1-c1cncc(O)c1 685937908 ALSGCXZNJQGBRF-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB C[C@H](C1CC1)N(C1CC1)[C@@H]1CNCC[C@@]1(C)O 685936119 FYAXTXJNIYAOCQ-LERXQTSPSA-N 238.375 1.362 0 40 BDAB CNC(=O)c1noc2c1CC(C)(C)CC2 873932290 HAVNCAKAZKOKST-UHFFFAOYSA-N 208.261 1.549 0 40 BDAB C[C@H]1CC2(CO1)CC(N1CCc3n[nH]cc3C1)C2 895541027 NAGZRBSGJUUTRR-JKDOVBDQSA-N 247.342 1.725 0 40 BDAB O[C@@H]1CCCC[C@@H]1N1CCSCC1 37693674 RFNFOMXRJQQRMJ-VHSXEESVSA-N 201.335 1.339 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@H]2CC[C@@H]1C2 89157496 JGKYCLQDFDRUQJ-JGVFFNPUSA-N 211.261 1.932 0 40 BDAB O=C(c1cccnc1O)N1C[C@H]2CCC[C@H]2C1 98019126 XMQCDURQYLGPBB-AOOOYVTPSA-N 232.283 1.659 0 40 BDAB Cc1cnc(C)c(N2CCC[C@](C)(CO)C2)n1 195563949 GFUBWJNHNJSDFA-ZDUSSCGKSA-N 235.331 1.692 0 40 BDAB CSC[C@](C)(O)CNc1ccccn1 96453716 NDCKQWOBXBMBCC-SNVBAGLBSA-N 212.318 1.608 0 40 BDAB CCS(=O)(=O)Nc1ccc(N)cc1C 20157088 MTYUBMFMURYQHK-UHFFFAOYSA-N 214.290 1.339 0 40 BDAB in-vitro COC(=O)C[C@H](C(C)=O)c1ccccc1 34451580 GIZVJCPKRJXIOQ-LLVKDONJSA-N 206.241 1.922 0 40 BDAB O=C(c1ccco1)c1ccc(O)cc1O 5581158 YZMRHNSJNKUYED-UHFFFAOYSA-N 204.181 1.922 0 40 BDAB C[C@H]([C@H]1CCCN1CCC(=O)O)n1cccn1 12398714 SBSMCCQSOITJKW-GHMZBOCLSA-N 237.303 1.383 0 40 BDAB O=C(NC1CC1)c1nc(-c2ccncc2)no1 12389264 UVXUFGKVEVIKRN-UHFFFAOYSA-N 230.227 1.024 0 40 BDAB C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C1CC1 12918729 MVGRMHFQETVXOS-SECBINFHSA-N 247.294 1.986 0 40 BDAB CC(C)NC(=O)[C@@H](C)n1c(=O)oc2ccccc21 12932162 NNFVJHGHFGMHGW-SECBINFHSA-N 248.282 1.680 0 40 BDAB Cc1cc(C)nc(NC(=S)NC(C)C)n1 13935688 XFVDCFOFTYEWRX-UHFFFAOYSA-N 224.333 1.788 0 40 BDAB O=C(O)CCc1noc(-c2ccccc2)n1 19682318 CTMHSXDEWAAOKE-UHFFFAOYSA-N 218.212 1.754 0 40 BDAB Cn1cc(C(=O)OCCCC(F)(F)F)cn1 157594051 MCSMOJOUAMFZME-UHFFFAOYSA-N 236.193 1.919 0 40 BDAB Cc1ccc(O)c(C(=O)c2cnn(C(N)=O)c2)c1 14248970 FROWKCPFUDLUDL-UHFFFAOYSA-N 245.238 1.055 0 40 BDAB CCn1ccc(NC(=O)c2ccncc2)n1 27930010 ZKYZVHXOQABCGP-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB CC(C)(C)[n+]1cn(-c2ccccc2)nn1 71140 ZWINDRFOUHLUCC-UHFFFAOYSA-N 203.269 1.310 0 40 BDAB CO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)c1cc[nH]c1 1565549056 OGPSWNQTMVNVAV-HBNTYKKESA-N 220.272 1.264 0 40 BDAB Cc1ncsc1C(=O)N(C)[C@H]1COC[C@@H]1F 585297733 JSLMBDPYZYRJPC-YUMQZZPRSA-N 244.291 1.260 0 40 BDAB O=C(O)CN(CCc1ccccc1)[C@H]1CCOC1 225454974 UPXDQQXVUBRLBX-ZDUSSCGKSA-N 249.310 1.405 0 40 BDAB Cc1nc2ccc(CNC(=O)C3CC3)cc2[nH]1 74998574 GWWJFJXEBKIYSB-UHFFFAOYSA-N 229.283 1.898 0 40 BDAB CCC[C@@H](NC(=O)Cc1cccc(C)c1)C(=O)O 52127447 VOKKVUNOBYTTCD-GFCCVEGCSA-N 249.310 1.907 0 40 BDAB CCc1nccnc1-c1cc(C(=O)OC)no1 1857794012 UMCBLCILLFXDNX-UHFFFAOYSA-N 233.227 1.481 0 40 BDAB C[C@H]1CCCCN1c1ncccc1CN 22213541 KVIWSTMOQOLQKW-JTQLQIEISA-N 205.305 1.919 0 40 BDAB COc1c(NC(=O)N[C@@H]2C[C@H]2C)c(C)nn1C 97081526 JRWKZQAFVXVNHY-HTRCEHHLSA-N 238.291 1.267 0 40 BDAB CC[C@H](CO)Nc1ncnc2ccccc12 1292910 HOZQBVXDOFAWDW-SECBINFHSA-N 217.272 1.813 0 40 BDAB O=C(NCCN1CCCC1)c1ccco1 808162 LYAKCLJXHKDVDR-UHFFFAOYSA-N 208.261 1.105 0 40 BDAB c1ccc2c(OCCN3CC3)nccc2c1 1701200 ZTUJRVUDWZIETD-UHFFFAOYSA-N 214.268 1.929 0 40 BDAB O=C(O)c1cc2c(C(=O)O)cccc2[nH]1 2524874 GBQRSEVKSZQWFF-UHFFFAOYSA-N 205.169 1.564 0 40 BDAB COC(=O)C[C@H]1CO[C@H](c2ccccc2)O1 2581376 YYPATHVYJYCGGZ-JQWIXIFHSA-N 222.240 1.664 0 40 BDAB CC(C)NC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 2873588 WHOHJZFTPIZRAN-OLZOCXBDSA-N 239.315 1.633 0 40 BDAB O=C(N[C@@H]1c2ccccc2C[C@@H]1O)C1CC1 42189189 VXKZETPLSWYTEY-NWDGAFQWSA-N 217.268 1.171 0 40 BDAB Cc1cccc(N2CCN(C(=N)N)CC2)c1 3631915 PBPAHFQRYYPXCM-UHFFFAOYSA-N 218.304 1.010 0 40 BDAB COC(=O)c1cc2c(OC)cc(OC)cc2n1C 8416985 LSRCLVMIWLTQSZ-UHFFFAOYSA-N 249.266 1.982 0 40 BDAB Cc1ccc(NC(=O)CN2CCO[C@@H](C)C2)cc1 23989575 PBXNLHSODUHJBQ-LBPRGKRZSA-N 248.326 1.654 0 40 BDAB C[C@@H]1CN(c2ccc(Cl)cn2)CCN1 52783325 QOECGVDYZAXYTF-MRVPVSSYSA-N 211.696 1.533 0 40 BDAB CCCc1cc(O)nc2nnc(S)n12 26420843 CBZPNQRLEKGATH-UHFFFAOYSA-N 210.262 1.071 0 40 BDAB CC1(C)[C@@H]2CC[C@]13CNS(=O)(=O)[C@@H]3C2 22116207 STJNBFBNHBGLRO-NQMVMOMDSA-N 215.318 1.114 0 40 BDAB CC(C)COC(=O)/C=C\C(=O)OCC(C)C 100016697 RSRICHZMFPHXLE-WAYWQWQTSA-N 228.288 1.941 0 40 BDAB CCCNC(=O)Cc1cc(OC)ccc1OC 20447728 IOADSTNTLWMLHG-UHFFFAOYSA-N 237.299 1.773 0 40 BDAB COc1ccc(C(=O)NCc2ccco2)cn1 8988137 QXUBSTWFOQACCT-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB CCOc1cccc(/C=C/C(=O)NCCO)c1 62715385 FETCQPQCTJCARO-VOTSOKGWSA-N 235.283 1.207 0 40 BDAB CCCNC(=O)c1cc2ccccc2[nH]c1=O 11596339 UAWPLPBUJVAPEP-UHFFFAOYSA-N 230.267 1.668 0 40 BDAB CCCCn1c(SCCOC)n[nH]c1=O 29616811 MDGWPYZXDFKUNQ-UHFFFAOYSA-N 231.321 1.110 0 40 BDAB CC(C)N1C(=O)c2ccc(N)cc2C1=O 20244469 FXXIEDZMDGZPDJ-UHFFFAOYSA-N 204.229 1.273 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cccc2[nH]ncc12 48706679 MDGZRVCNSVMXPN-VIFPVBQESA-N 245.282 1.472 0 40 BDAB C[C@@H](NC(=O)CCC1CCCCC1)C(=O)O 19404678 UCJDRRWORMCSMU-SECBINFHSA-N 227.304 1.936 0 40 BDAB CC(C)(C)OC(=O)NCCC(=O)N1CCCC1 19421839 CTNAGDHNXAVYRL-UHFFFAOYSA-N 242.319 1.524 0 40 BDAB COC(=O)c1nccc(Br)c1C 96194187 JXKFMCPXAPWMNA-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB CN(C)c1ccc(C(=O)NC2=NCCS2)cc1 4798348 QDJHYZOQAMSJRA-UHFFFAOYSA-N 249.339 1.585 0 40 BDAB CNS(=O)(=O)c1ccc(C(F)(F)F)cc1 7374512 NRKCZBWVAQJOOG-UHFFFAOYSA-N 239.218 1.614 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)C1CCC1)C(=O)OC 69347746 DILKRYHHJCGQJW-SCZZXKLOSA-N 227.304 1.490 0 40 BDAB CC(C)CN1C(=O)[C@H](N)c2ccccc21 8699552 XUCSAPVWLJSQLU-LLVKDONJSA-N 204.273 1.689 0 40 BDAB CCCCOC(=O)[C@@H](O)CC(=O)CCC 98213322 JHVMERIZSLDDRR-JTQLQIEISA-N 216.277 1.450 0 40 BDAB COC(=O)[C@@H](c1cccnc1)N(C)CC(F)F 95978678 WNQRYNSIHFHYIE-SNVBAGLBSA-N 244.241 1.493 0 40 BDAB CCNc1ncc(CNCCCCCO)cn1 62717576 JCVRPEADKSOILZ-UHFFFAOYSA-N 238.335 1.161 0 40 BDAB COC(=O)c1ccccc1N1CCN[C@@H](C)C1 39952497 ZTDQGCYWRDUEKR-JTQLQIEISA-N 234.299 1.271 0 40 BDAB CC(C)C(=O)N1CCO[C@@H](c2ccncn2)C1 72383250 GSDLSNBCJSJRPX-LLVKDONJSA-N 235.287 1.033 0 40 BDAB Cc1cc(S(C)(=O)=O)cc(N)c1Cl 39320792 AQJQXKQJGQQUFH-UHFFFAOYSA-N 219.693 1.634 0 40 BDAB CC(C)(C)NC(=O)NC[C@@]1(O)C=CCCC1 606440889 YUAHZKYFGSHDRR-GFCCVEGCSA-N 226.320 1.555 0 40 BDAB CCNC(=O)Nc1cccc(C(=O)OC)c1 32500441 KLNGDMDQEDVBGA-UHFFFAOYSA-N 222.244 1.615 0 40 BDAB CN[C@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C 72207643 CWISESPKYLRZOQ-NXEZZACHSA-N 228.336 1.994 0 40 BDAB OC1CCN(c2nc3ccccc3[nH]2)CC1 40431691 CNLPDRKLRWVYTJ-UHFFFAOYSA-N 217.272 1.524 0 40 BDAB N[C@H]1CCCN(Cc2ccc(Cl)nc2)C1 40434917 PMQZMAZMQPLHRI-JTQLQIEISA-N 225.723 1.658 0 40 BDAB O=C(O)c1csc(NC[C@@H]2CCCO2)n1 45951695 CBLFWBWIRRPFGZ-LURJTMIESA-N 228.273 1.432 0 40 BDAB CNc1ncc2c(n1)CN(C1CCCC1)C2=O 41123009 LADFAKBIHLTZBZ-UHFFFAOYSA-N 232.287 1.417 0 40 BDAB CCN1CCc2nc(NC#N)nc(C)c2C1 49474134 WSSJPEJGBVIPEX-UHFFFAOYSA-N 217.276 1.056 0 40 BDAB COCCN(CCOC)Cc1ccccc1F 48366585 XPUXJKXMLGAJFB-UHFFFAOYSA-N 241.306 1.921 0 40 BDAB CC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2 40817081 RDEYPCYCLFWNEE-NSHDSACASA-N 248.330 1.688 0 40 BDAB COc1c(C)c(C(=O)O)nn1Cc1ccccc1 96510749 LUGOMYGGAXRSMZ-UHFFFAOYSA-N 246.266 1.947 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)[C@@H]2C1 95707236 QUMADJAHTIPMBM-RKDXNWHRSA-N 225.288 1.832 0 40 BDAB Cn1cccc1CNC(=O)[C@]1(C)CC1(F)F 335545004 PUDSWOURFRXDCB-JTQLQIEISA-N 228.242 1.687 0 40 BDAB CC(=O)c1cc(I)c[nH]1 95929508 YAXJBZOJBNNNGD-UHFFFAOYSA-N 235.024 1.822 0 40 BDAB COC(=O)c1ccc(=O)[nH]c1-c1ccccc1 96510660 XUWDFEHBFHCSTI-UHFFFAOYSA-N 229.235 1.829 0 40 BDAB Nc1ccc(OC[C@@H]2CCCOC2)nc1 96528831 UVXIURYZGPISOF-SECBINFHSA-N 208.261 1.469 0 40 BDAB Cc1cnn(C)c1CNCc1cnn(C)c1C 256054741 XOTFPHLQDNUCFI-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB Cc1ccc(C)c(OC[C@H](O)Cn2cccn2)c1 270062433 COQPSCUQKKSNBU-CYBMUJFWSA-N 246.310 1.940 0 40 BDAB COC(=O)CC12CC(Br)(C1)C2 584599750 MNFXSKKRDTZFBT-UHFFFAOYSA-N 219.078 1.867 0 40 BDAB Fc1cnc(O[C@@H]2CCC[C@H]2F)nc1 1776008946 CVENUIWSRXZKKO-HTQZYQBOSA-N 200.188 1.885 0 40 BDAB COCCCNC(=O)Cc1csc(C)n1 48343628 PEHUJEJGTWBYEG-UHFFFAOYSA-N 228.317 1.147 0 40 BDAB Cc1cccc(CNC(=O)[C@H]2C[C@H]2C(=O)O)c1 37719161 WLFVIHJSSHNUDX-WDEREUQCSA-N 233.267 1.332 0 40 BDAB CCN(CC(=O)O)c1cc(C)ccc1OC 76611449 NPSMLHUOMUNSBR-UHFFFAOYSA-N 223.272 1.915 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](NC(N)=O)C1 39325940 QEPWCXCCZBAVLY-MRVPVSSYSA-N 243.307 1.054 0 40 BDAB C[C@@H]1C[C@@H](CN)CN1Cc1ccccc1 82164331 BIDKDUYMXXPICF-YPMHNXCESA-N 204.317 1.856 0 40 BDAB in-vitro Cc1noc(CN[C@H](C)c2ncc(C)s2)n1 96502753 OYJGHIYTUWJEEQ-SSDOTTSWSA-N 238.316 1.994 0 40 BDAB COC(=O)[C@H]1CC(=O)N(Cc2cccc(C)c2)C1 1888901099 HAPVFKAALVPDTD-LBPRGKRZSA-N 247.294 1.517 0 40 BDAB CC(=O)O[C@H]1CCC[C@H]1[C@@H](C)OC(C)=O 5031457 OBLZDLZVYUFBBY-GGVZMXCHSA-N 214.261 1.670 0 40 BDAB CCNC(=S)NC(=O)c1ccccc1 5456661 AOPSISAEAVBHHM-UHFFFAOYSA-N 208.286 1.311 0 40 BDAB COC[C@H](C)NC(=O)Cc1ccccc1 5747136 LYYGPHGUNSKHIM-JTQLQIEISA-N 207.273 1.380 0 40 BDAB Cn1nc(C(F)(F)F)c(C(=O)O)c1F 15442515 CFIFNLXETZBBAS-UHFFFAOYSA-N 212.102 1.276 0 40 BDAB O=S1(=O)[C@H]2C=CC=C[C@H]2[C@@H]2C=CC=C[C@@H]21 16789912 MGTGABPCZWXAIV-BJDJZHNGSA-N 220.293 1.636 0 40 BDAB [O-][n+]1ccccc1/C=C/c1cccc[n+]1[O-] 5567323 URDDUJZBVQMBRP-BQYQJAHWSA-N 214.224 1.124 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@H]1CCCCN1 19409011 UAFCJOXCQNMXMP-GFCCVEGCSA-N 236.290 1.584 0 40 BDAB CN(C)CCNC(=O)c1ccc2c(c1)CCC2 24060218 QDHOYEDWFLCADI-UHFFFAOYSA-N 232.327 1.467 0 40 BDAB CNC(=O)c1ccc(CNC(=O)C2CCC2)cc1 30463475 BWTJVQVWWUQOPI-UHFFFAOYSA-N 246.310 1.463 0 40 BDAB CC(C)CN1CCC[C@@H](c2nncn2C)C1 72361117 WPKDTKSVSFQMCW-LLVKDONJSA-N 222.336 1.651 0 40 BDAB O=C(O)CC[n+]1c2n(c3ccccc31)CCC2 4698278 DFQCUGMJCZSMCP-UHFFFAOYSA-O 231.275 1.350 0 40 BDAB Cc1noc(C)c1CC(=O)NCC(F)(F)F 38489042 ZDRGELGXCVUAGV-UHFFFAOYSA-N 236.193 1.512 0 40 BDAB Cc1ccc(CC(=O)N[C@@H](C(=O)O)C(C)C)cc1 20285166 BAHCEYWWLYTXNC-CYBMUJFWSA-N 249.310 1.763 0 40 BDAB Cn1c(S)nc2cc(Cl)ccc2c1=O 100433197 FXFUTJSPKZBJHA-UHFFFAOYSA-N 226.688 1.876 0 40 BDAB CC1=NN(c2ccccc2C(=O)O)C(=O)C1 31892425 QCEWKNJIXJIIDW-UHFFFAOYSA-N 218.212 1.497 0 40 BDAB CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 41115282 IZPSXBFTQSWDAY-UHFFFAOYSA-N 242.319 1.476 0 40 BDAB O=C(CN1C(=O)CCC1=O)c1ccc(F)cc1 157079 WWQVSDPYYSLWIK-UHFFFAOYSA-N 235.214 1.157 0 40 BDAB CNC(=O)CCC(=O)Nc1ccc(C)cc1 367506 PNNUGFNCFUWTKU-UHFFFAOYSA-N 220.272 1.460 0 40 BDAB Cc1cnc(C(=O)N(C)Cc2ccc(C)o2)cn1 22367159 GVFZSXMRBGNUHA-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB CCC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 12295815 PTVDERXVMCXJQU-SSDOTTSWSA-N 234.255 1.755 0 40 BDAB CN(CC(N)=O)C(=O)c1cc2ccccc2s1 46979859 ZFHKBMQIYKCDBW-UHFFFAOYSA-N 248.307 1.459 0 40 BDAB COC(=O)Cn1nc(C(F)F)c2c1CCCC2 12394943 ULNXHPSRORFTBI-UHFFFAOYSA-N 244.241 1.873 0 40 BDAB C[C@@H](N)Cc1nc(-c2ccccc2)no1 37452673 KTEIQVCYBMAMFO-MRVPVSSYSA-N 203.245 1.626 0 40 BDAB in-vitro O=C(C[C@H]1C=CCC1)NCCn1ccnc1 41979566 CKBCHVOHRNSRNT-NSHDSACASA-N 219.288 1.356 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2NCCC[C@@H]2C1 79033797 WHVRANRQYMSGMH-GHMZBOCLSA-N 240.347 1.995 0 40 BDAB CN(C(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1ccnn1C 104187336 UANFIUNYQWTHPT-DCAQKATOSA-N 231.299 1.595 0 40 BDAB COC(=O)c1cc(=O)c2cc(C(C)=O)ccc2[nH]1 4878291 QKMURGWSCDSNMN-UHFFFAOYSA-N 245.234 1.517 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2[C@@H]3C[C@@H](C[C@H]3C(=O)O)[C@H]2C1 4896785 RKLMSTQEVORNHJ-OAJPDZBQSA-N 224.256 1.454 0 40 BDAB CC[C@H](C(=O)n1cnnc1N)c1ccccc1 10537298 SUUXADFOVYJJPW-JTQLQIEISA-N 230.271 1.694 0 40 BDAB Cc1cc(NCCN)nc(-c2ccccc2)n1 8731081 OADINNFJMIKRER-UHFFFAOYSA-N 228.299 1.823 0 40 BDAB CC[C@H]1CN(c2ccccc2C(=O)O)CCN1 54965290 WKWLBSGBDPDBNB-JTQLQIEISA-N 234.299 1.573 0 40 BDAB c1cc2c(s1)CCN(C1CCNCC1)C2 43501198 DOCBYMNEINOAFL-UHFFFAOYSA-N 222.357 1.858 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCCCC1 34926382 HSPXOWOCHHGYFT-DTWKUNHWSA-N 225.288 1.356 0 40 BDAB in-vitro C[C@H](N)c1ccc(N2CCCC2=O)cc1 57217548 IIPWVKDPLQHHNR-VIFPVBQESA-N 204.273 1.833 0 40 BDAB in-vitro COc1ccc(CNC(C)(C)CO)c(OC)c1 1705875 VPOSPMLMNYGJRG-UHFFFAOYSA-N 239.315 1.564 0 40 BDAB CN[C@H](c1cccc(F)c1)c1cnn(C)c1 35500278 YNGHYNNGDWYZCK-GFCCVEGCSA-N 219.263 1.868 0 40 BDAB in-vitro Cc1nn(C)cc1CNCc1cccn1C 20351164 PSQKELJXUHTVQR-UHFFFAOYSA-N 218.304 1.357 0 40 BDAB CC(=O)/N=c1\sc2ccccc2n1C 57801063 JIUOEOLNXVBEFE-KHPPLWFESA-N 206.270 1.687 0 40 BDAB CCCCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O 2084143 MTOZLYBOVULJLR-WDEREUQCSA-N 239.315 1.960 0 40 BDAB CCS(=O)(=O)NCc1cc(F)cc(OC)c1 93931675 UAOSGMILKSSNGC-UHFFFAOYSA-N 247.291 1.274 0 40 BDAB c1ccc(O[C@@H]2C[C@H]3CNCCN3C2)cc1 101186274 STDVRIRGBVBCJE-WCQYABFASA-N 218.300 1.112 0 40 BDAB COC(=O)[C@@H]1CCNc2cc(N)ccc21 104847862 DJQAYQMYCKPYDG-SECBINFHSA-N 206.245 1.341 0 40 BDAB COCCNC(=O)CCc1c[nH]c2ccccc12 12939675 CVCABFRYBASFMB-UHFFFAOYSA-N 246.310 1.863 0 40 BDAB COc1ccc(OC)c(C(=O)N2CCCC2)c1 13972688 SYPJAOQQQGSUDT-UHFFFAOYSA-N 235.283 1.940 0 40 BDAB CCCCNC(=O)NCc1ccccn1 5309195 CXIRPNPCWJLYPS-UHFFFAOYSA-N 207.277 1.681 0 40 BDAB CCCNC(=O)c1ccc(OC)cc1OC 4550643 PYRRKMSJTDHWNG-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB CCCn1ccc(-c2nnc(N)s2)n1 408717509 DRIOUXBDMYLKMG-UHFFFAOYSA-N 209.278 1.394 0 40 BDAB Cc1n[nH]c(=S)n1NCc1ccco1 7602085 JFJXKGDITICDMW-UHFFFAOYSA-N 210.262 1.586 0 40 BDAB O[C@H](CN1CCNCC1)c1cccc(Cl)c1 19785174 GRPDEPWCYKMDIL-GFCCVEGCSA-N 240.734 1.279 0 40 BDAB Cc1cccc(NC(=O)c2ccc[nH]c2=O)c1 16504264 KOOLLXDUOHMITK-UHFFFAOYSA-N 228.251 1.936 0 40 BDAB CCCN(CCO)C[C@H](O)c1ccccc1F 71802035 UYHUWINIAGLJOP-ZDUSSCGKSA-N 241.306 1.563 0 40 BDAB CC/C=C(\C)C(=O)N1CCC(N(C)C)CC1 96256103 XNOQBLLNZXKYHN-IZZDOVSWSA-N 224.348 1.895 0 40 BDAB Nc1cccnc1C(=O)Nc1ccccc1 114882592 IGGZBKPYCZZSPA-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB Oc1[nH]c(=S)nc2[nH]c(=S)[nH]c12 17284313 NDSUZZIWNBVBKW-UHFFFAOYSA-N 200.248 1.384 0 40 BDAB in-vitro CNCC(=O)N1CCC[C@@H]1Cc1ccc(C)cc1 83888444 SYHFECKUERYUKI-CQSZACIVSA-N 246.354 1.748 0 40 BDAB NC(=O)C1(NCc2cc(F)ccc2F)CC1 97373824 CXFFPKNSWCRZSG-UHFFFAOYSA-N 226.226 1.072 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C 72094594 HFXXJCVYVIZGKB-APPZFPTMSA-N 245.282 1.005 0 40 BDAB NCC(=O)N1CCC[C@H]1Cc1cccc(F)c1 83932940 JHCQLPZTXGKASV-LBPRGKRZSA-N 236.290 1.318 0 40 BDAB O=C(O)CCOCC(F)(F)C(F)(F)F 97053687 RMCHFHGQTSDRRE-UHFFFAOYSA-N 222.109 1.675 0 40 BDAB CCc1noc([C@@H](C)S[C@@H](C)C(=O)OC)n1 97165362 NEZCIQVMEXINCU-RQJHMYQMSA-N 244.316 1.988 0 40 BDAB Cn1cc([C@@H]2COC3(CCNCC3)C2)cn1 306133589 MQHCBVNFCVPRMI-JTQLQIEISA-N 221.304 1.046 0 40 BDAB CNC[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 98210292 AWKWXITXBWLLJK-CMPLNLGQSA-N 222.336 1.022 0 40 BDAB COC(=O)CN(CC(C)C)c1nccc(C)n1 95983783 ITQLXOZZCFSWCJ-UHFFFAOYSA-N 237.303 1.420 0 40 BDAB C[C@@H](O)c1nc2cc(N)ccc2n1CCCO 9957565 PTCJZKPUUGAXEV-MRVPVSSYSA-N 235.287 1.054 0 40 BDAB O=C1CCC[C@@H]([C@@H](C(=O)O)c2ccccc2)N1 65748703 YMVXGJVBWQZTTL-JQWIXIFHSA-N 233.267 1.524 0 40 BDAB in-vitro O=c1ccc(O)nn1Cc1ccc(Cl)cc1 28286294 DLLYFTRDDSHIRE-UHFFFAOYSA-N 236.658 1.651 0 40 BDAB C[C@H](NC(=O)CN)c1cccc(Cl)c1 37975722 JTWNXWPOROKFKK-ZETCQYMHSA-N 212.680 1.476 0 40 BDAB C[C@@H](Cc1ccccc1)N(CC(=O)O)N=O 31628521 XXJRSFSDWBICFQ-VIFPVBQESA-N 222.244 1.686 0 40 BDAB Nc1cnn(C2CCN(C(=O)C3CC3)CC2)c1 72221045 DFVGZKFRAVAOPF-UHFFFAOYSA-N 234.303 1.039 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1ccc(Cl)cc1 39602641 VSNXKSFFZDSGMY-RKDXNWHRSA-N 212.632 1.953 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1CON 32013108 YDDNOAJBYWYZCU-MRVPVSSYSA-N 216.281 1.276 0 40 BDAB CC(C)[C@H](N)c1nocc1C(=O)N(C)C 72208412 IEKALMLHVKLJBM-QMMMGPOBSA-N 211.265 1.032 0 40 BDAB CN(C)C(=O)C1(CCCc2ccccn2)CNC1 72344196 OCNJZJNNLCTXEZ-UHFFFAOYSA-N 247.342 1.082 0 40 BDAB C[C@H](CN)N(C)C(=O)Cc1ccc(F)cc1F 135234459 OLTDREHJJZYIGG-MRVPVSSYSA-N 242.269 1.313 0 40 BDAB CCn1cc(N)c(C(=O)N2CCCC[C@H]2C)n1 87874677 WSUGOHXSXMDRPE-SECBINFHSA-N 236.319 1.500 0 40 BDAB Clc1nccnc1NC[C@@H]1CCCO1 43537631 DTIDCTJSVYIJKG-ZETCQYMHSA-N 213.668 1.721 0 40 BDAB O=Cc1ccc(N2CCOCC2=O)cc1F 228944824 HJRILNPCIAVZDP-UHFFFAOYSA-N 223.203 1.001 0 40 BDAB CCC[n+]1ccc(-c2nn3cnnc3s2)cc1 226773794 DLHSTKCQGHGXMQ-UHFFFAOYSA-N 246.319 1.550 0 40 BDAB Cn1nnc(-c2ccccc2Br)n1 225795492 ZTNCKJFUZBFOML-UHFFFAOYSA-N 239.076 1.640 0 40 BDAB Cc1c(F)cc2ccc(C(=O)O)nc2c1N 85399919 UCJTWYOHNXJVQQ-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB COc1cc(-c2[nH]ncc2N)cc(OC)c1OC 84575440 BEXKUZMVKLPVMU-UHFFFAOYSA-N 249.270 1.685 0 40 BDAB CCOC(=O)c1c(O)nc2ccccn12 89201589 PPTIMFGQTXQBRZ-UHFFFAOYSA-N 206.201 1.217 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)s1 84324097 FEFBPOMBAWHYCZ-WPRPVWTQSA-N 212.270 1.844 0 40 BDAB NC(=O)[C@H]1CCc2cccc3[nH]cc1c23 196540025 PVQOZGYOMSZTGL-QMMMGPOBSA-N 200.241 1.683 0 40 BDAB Cc1ccccc1[C@H]1CCN(S(C)(=O)=O)C1 95347323 XMDYPVBFYBJLDJ-NSHDSACASA-N 239.340 1.744 0 40 BDAB Cc1nc(C2CC2)nc(N2CC[C@@H](N)C2)c1C 96517004 QULLAIXYHOPNAZ-LLVKDONJSA-N 232.331 1.508 0 40 BDAB COc1ccccc1Cn1cnc(CO)c1 234906047 LCAHJEPCUPTPBZ-UHFFFAOYSA-N 218.256 1.432 0 40 BDAB O=C(Nc1ccncc1F)[C@@H]1CCCO1 95975721 MSTRSMUANRHBNV-VIFPVBQESA-N 210.208 1.338 0 40 BDAB C[C@@H]1CN([C@]23CNC[C@]24CCC[C@@H]34)C[C@@H](C)O1 242687312 UERGXCPSVLJPPD-POQQGIQPSA-N 236.359 1.238 0 40 BDAB Cc1cccc(CNC(=O)C(=O)NC(C)C)c1 243421821 MUBYSYNTBCEJQH-UHFFFAOYSA-N 234.299 1.136 0 40 BDAB Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCN2)n1 257244126 IJYLPKCHLCIBCV-SECBINFHSA-N 229.287 1.600 0 40 BDAB Cc1nc(O)cc([C@@]2(C)CCCN(C)C2)n1 257203334 APOSKJNSEVWAAJ-LBPRGKRZSA-N 221.304 1.474 0 40 BDAB c1cncc(-c2nc(C[C@@H]3CCCNC3)no2)c1 63084486 FSAVHWONONJMNU-JTQLQIEISA-N 244.298 1.674 0 40 BDAB CN1CCc2cc(Br)cnc21 98181242 CGKMNXFSODKNES-UHFFFAOYSA-N 213.078 1.836 0 40 BDAB in-vitro Cc1nc2c(cc1C(=O)NC1CC1)c(C)nn2C 29753181 YFOPBTKCPJFTFA-UHFFFAOYSA-N 244.298 1.477 0 40 BDAB Cc1ccc(CN2C[C@@H](CO)CC2=O)cc1C 1888842587 RCORZEUFANJDSF-ZDUSSCGKSA-N 233.311 1.644 0 40 BDAB CCC(C)(C)NC(=O)[C@H](C)S(=O)(=O)CC 58611288 INZOIWSDKCXFIB-QMMMGPOBSA-N 235.349 1.114 0 40 BDAB Cc1cc(F)cc(C(=O)N(C)CCO)c1 95975987 GDVHIHTVZIGFPE-UHFFFAOYSA-N 211.236 1.198 0 40 BDAB O=C1C[C@@H](NC2CCCCC2)CN1C1CC1 98016426 RUJNPMMSEHYRQB-LLVKDONJSA-N 222.332 1.672 0 40 BDAB c1cc(-c2cnc(=NCC3CC3)[nH]c2)ccn1 1888859940 XVEIKKBBVDUASY-UHFFFAOYSA-N 226.283 1.782 0 40 BDAB NC(=O)N1CCN(c2cccc(Cl)c2)CC1 386750 DDHRRRBBKQJRMS-UHFFFAOYSA-N 239.706 1.541 0 40 BDAB CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O 567862 RUQYYRNVRONBAE-UHFFFAOYSA-N 244.250 1.261 0 40 BDAB COc1cc2ncnc(C#N)c2cc1OC 145430684 ISOWFPIROGHRSO-UHFFFAOYSA-N 215.212 1.519 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1ccccc1Cl 12647884 AJMJRXURHMABKG-SNVBAGLBSA-N 241.674 1.992 0 40 BDAB COc1cccc(C=O)c1OCCCC(=O)O 13608973 YHTAQRXROIKEIY-UHFFFAOYSA-N 238.239 1.751 0 40 BDAB CCCCCNS(=O)(=O)c1ccc(N)cc1 19404303 QXBSVZKKGBDLAV-UHFFFAOYSA-N 242.344 1.737 0 40 BDAB CCOc1ccccc1NC(=O)CNC 19482964 LQDHJDQOXSDJHD-UHFFFAOYSA-N 208.261 1.243 0 40 BDAB CC(C)(C)OC(=O)[C@H]1CCC(=O)CN1C(=O)O 205479584 ZHRXKFGTRBXORE-MRVPVSSYSA-N 243.259 1.040 0 40 BDAB CCCN(CCc1ccccn1)C(=O)[C@H](C)N 157227430 BMPWDBNGWLVVRI-NSHDSACASA-N 235.331 1.210 0 40 BDAB CN(C)CCCNc1ccc(N)cc1F 20474879 GNFZAOHITIODBL-UHFFFAOYSA-N 211.284 1.772 0 40 BDAB Cc1ccc2c(c1)[C@H](O)[C@@H]1CN(C)CC[C@]1(O)O2 1889077198 DSXRTJMFSZHNNW-UBHSHLNASA-N 249.310 1.061 0 40 BDAB Cc1cccc(NC(=O)CN2CCN(C)CC2)c1 20386933 GEOJAFXFFOJGAW-UHFFFAOYSA-N 247.342 1.181 0 40 BDAB C1CCC(N2CC[C@@H](NC3CCOCC3)C2)C1 89818140 HLAQHWSHGUDRIP-CYBMUJFWSA-N 238.375 1.772 0 40 BDAB F[C@H]1COC[C@@H]1Nc1ncnc2ccsc12 585297672 IDYZWFFWWZXRSF-XPUUQOCRSA-N 239.275 1.840 0 40 BDAB Cn1ncnc1CN1CCC(F)(F)CC1 796541430 JXSBORSAIHSUDE-UHFFFAOYSA-N 216.235 1.046 0 40 BDAB Cc1nsc(O[C@@H]2CCC[C@H]2N(C)C)n1 585652465 NJZDWQVDKHQLFH-RKDXNWHRSA-N 227.333 1.708 0 40 BDAB Cn1ccnc(N2C[C@H]3CCC[C@@H]3C2)c1=O 268243881 NZQRSORHSGVTAM-NXEZZACHSA-N 219.288 1.017 0 40 BDAB Nc1ncnc(N2CCc3ccccc3C2)n1 20153872 QOVXDFRYRYNPKG-UHFFFAOYSA-N 227.271 1.017 0 40 BDAB CNC(=O)c1ccc(CN(C)C(=O)C(C)C)cc1 31531007 HGAILIILLGEPJG-UHFFFAOYSA-N 248.326 1.661 0 40 BDAB CC(=O)c1ccc(-n2nnc(C(=O)O)c2C)cc1 261225 UYXXIWQULHTIHN-UHFFFAOYSA-N 245.238 1.477 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCCC1=O 32727162 SKPSYCXTKZKUGY-WDEREUQCSA-N 238.331 1.304 0 40 BDAB CCc1ccc2c(c1)c1nnc(NN)nc1n2C 522703 VENGTGQMTIWQOF-UHFFFAOYSA-N 242.286 1.365 0 40 BDAB CNC(=O)C1(O)c2ccccc2-c2ccccc21 360873 IPKHTJDPBXJPLW-UHFFFAOYSA-N 239.274 1.649 0 40 BDAB O=C1c2cccn2CC[C@H]1[C@H](O)c1ccncc1 8861928 BJXPSDOBAGZTEN-WCQYABFASA-N 242.278 1.819 0 40 BDAB Cc1ccc2c(c1C)OC(=O)[C@@]2(O)C(F)(F)F 2066528 GNOADRMNYBTFGG-SNVBAGLBSA-N 246.184 1.972 0 40 BDAB CCCCOC(=O)C(=O)Nc1ccccc1 2701460 CKESFPYNTNAANC-UHFFFAOYSA-N 221.256 1.968 0 40 BDAB CCOC(=O)C(=O)NCc1ccc(F)cc1 2798359 PWHJVPKGORFFBX-UHFFFAOYSA-N 225.219 1.005 0 40 BDAB COC(=O)Nc1ccc(O)c(C(=O)O)c1 3193314 HSWUHQDKWKSGOA-UHFFFAOYSA-N 211.173 1.269 0 40 BDAB Cc1ccc(C)c(C(=O)N(CC(=O)O)C2CC2)c1 37588499 BBMGNWLVBSVXEK-UHFFFAOYSA-N 247.294 1.993 0 40 BDAB COc1ccccc1NC(=O)[C@H]1CCCO1 804567 RZNIZJKCVBMCNQ-LLVKDONJSA-N 221.256 1.813 0 40 BDAB O=C(NCCNC1CCCC1)c1ccco1 4498175 NFXPBYFDAZFGLE-UHFFFAOYSA-N 222.288 1.542 0 40 BDAB CNC(=O)Cc1ccc(NC(=O)C=C(C)C)cc1 23057125 KHPSXPGJCVQNOE-UHFFFAOYSA-N 246.310 1.880 0 40 BDAB O=C(c1cc2ccccc2s1)N1CCNCC1 42431853 CVLWFBCLJOBFQT-UHFFFAOYSA-N 246.335 1.947 0 40 BDAB C[C@@](O)(C(N)=O)c1cc(Cl)ccc1Cl 6482084 DZJWYJCSFUQLJT-VIFPVBQESA-N 234.082 1.686 0 40 BDAB CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)O 6845290 DTXURQXKJWPBIA-LLVKDONJSA-N 221.256 1.127 0 40 BDAB CC(C)CN1CCO[C@@H](CNC(=O)C(C)C)C1 54463253 LERVSSGOJVKUHL-LBPRGKRZSA-N 242.363 1.115 0 40 BDAB C=Cn1nnc(NC(=O)c2cccc(F)c2)n1 10119539 XPUFEUIMNXKEPB-UHFFFAOYSA-N 233.206 1.165 0 40 BDAB COc1ccc(Nc2ncc(C(=O)O)cn2)cc1 8702938 PZAGBUAYQHGNQT-UHFFFAOYSA-N 245.238 1.927 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)/C=C/c1ccco1 24470392 BBABOARPKIHFPC-AATRIKPKSA-N 245.282 1.685 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)[C@H](CN)C1 107259844 WWJQJSHXCBBXRO-HTQZYQBOSA-N 218.272 1.150 0 40 BDAB CCOC(=O)C1CCN(C(=O)OCC)CC1 21987010 HTGQADRJVAFFPH-UHFFFAOYSA-N 229.276 1.418 0 40 BDAB c1ccc(-c2noc([C@@H]3CCNC3)n2)nc1 62119516 IPQPWFMHDZQARY-MRVPVSSYSA-N 216.244 1.209 0 40 BDAB NC12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 100306049 MEBRHDOGOQBNLX-QYNFOATHSA-N 218.304 1.285 0 40 BDAB O=C1N[C@H]2[C@H]1[C@@H]1c3ccccc3[C@H]2C12CC2 103936739 UTBAITNUYUXHLZ-KXNHARMFSA-N 211.264 1.776 0 40 BDAB COc1ccc(-n2ccc(CN)n2)cc1 36379528 YALYWHRMDNVVIO-UHFFFAOYSA-N 203.245 1.340 0 40 BDAB in-vitro C=CC(=O)NC(NC(=O)C=C)c1ccccc1 2349454 IZMLACJTYRPMBG-UHFFFAOYSA-N 230.267 1.290 0 40 BDAB Cc1occc1C(=O)N1CCN(C(C)C)CC1 45429088 AVUVNKSOGOQZML-UHFFFAOYSA-N 236.315 1.754 0 40 BDAB CCc1ccc(C(=O)NC[C@H](C)N(C)C)cc1 46275452 QCDZFLFYOFTMKO-NSHDSACASA-N 234.343 1.929 0 40 BDAB COc1ccc2[nH]c(=O)c(CCC(=O)O)cc2c1 11981994 BZTXBQWRASGBFK-UHFFFAOYSA-N 247.250 1.554 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCCN2)cc1 19408380 BCKRVXIBVRXQID-LBPRGKRZSA-N 234.299 1.776 0 40 BDAB COC(=O)[C@H]1CCc2cc(OC)ccc2C1 39383366 RVRLWBZKHLMAEM-NSHDSACASA-N 220.268 1.973 0 40 BDAB CNC(=O)NC(=O)[C@@H](C)Nc1ccc(C)cc1C 9220639 VNOMKSFEGOCMLZ-SNVBAGLBSA-N 249.314 1.559 0 40 BDAB CN(C(=O)[C@@H](N)c1ccccc1)C1CCOCC1 96301043 UAGHYIRYZJDVBP-ZDUSSCGKSA-N 248.326 1.324 0 40 BDAB Cc1cc(N)nc(SCCCCO)n1 71775399 KHLNWNNISRBSGR-UHFFFAOYSA-N 213.306 1.232 0 40 BDAB CN(C)C(=O)c1cc(F)c(F)c(O)c1F 81563535 YCHUVNOGOUGFMB-UHFFFAOYSA-N 219.162 1.511 0 40 BDAB Cc1cc(C)c(N2CC[C@@H](N)C2=O)c(C)c1 70061985 QWDBPCCXEXIGAV-LLVKDONJSA-N 218.300 1.676 0 40 BDAB in-vitro COc1cccc(-n2cc(C=O)cn2)c1 8727601 CYYDFDPOVHJFNU-UHFFFAOYSA-N 202.213 1.693 0 40 BDAB C[C@@H](O)[C@H]1CCCN(Cc2csnn2)C1 97162228 IRLMPMTZKCAGBG-BDAKNGLRSA-N 227.333 1.131 0 40 BDAB Cc1ccnc(NC(=O)N2CCC[C@H](CO)C2)c1 97107538 PNIJBVHBADGELY-NSHDSACASA-N 249.314 1.626 0 40 BDAB CC(C)C[C@H](O)CNC(=O)CC1CCC1 95417430 IYWULCMPLJXGMA-NSHDSACASA-N 213.321 1.700 0 40 BDAB Nc1ccc([C@H](O)CCN2CCOCC2)cc1 36276188 HFSOPIKMUHBSDH-CYBMUJFWSA-N 236.315 1.025 0 40 BDAB CC(=O)Nc1cc(NC(C)=O)c(C=O)cc1C=O 3845030 OPHMMGYVKGGFBH-UHFFFAOYSA-N 248.238 1.228 0 40 BDAB biogenic COC(=O)C[C@H](C)NCc1ccc(OC)cc1 35748013 IQXWTNLRCXSYSS-JTQLQIEISA-N 237.299 1.736 0 40 BDAB Fc1ccc(OC[C@H]2CCNC2)cc1F 39953908 MZTUWRDTMJYPBH-QMMMGPOBSA-N 213.227 1.953 0 40 BDAB Cc1cc(C)nc(NCc2ccnn2C)n1 70905412 ZJIZSTHPBFSYRV-UHFFFAOYSA-N 217.276 1.439 0 40 BDAB COC(C)(C)[C@@H](NCc1ccccc1)C(=O)O 73633021 LJVDYDODVPNFFA-NSHDSACASA-N 237.299 1.654 0 40 BDAB c1cn(-c2cc([C@@H]3CCCN3)ccn2)cn1 72386544 IVAMHHWSGYYGJF-NSHDSACASA-N 214.272 1.692 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)CC(C)(C)O1 217472518 AMYOKSDUBPEXAB-QMMMGPOBSA-N 200.234 1.076 0 40 BDAB O=C(O)c1cccn(Cc2cccs2)c1=O 38540213 ROFLXEYSYDSMSA-UHFFFAOYSA-N 235.264 1.656 0 40 BDAB CC(C)=CC(=O)N(CCC(=O)O)CC(C)C 71733592 IGMWMHJCPPMUKB-UHFFFAOYSA-N 227.304 1.912 0 40 BDAB Cc1cc(=O)c2cc(CCC(=O)O)ccc2n1C 217776232 MSXVPSYQAZPDEU-UHFFFAOYSA-N 245.278 1.864 0 40 BDAB CC(C)(C)c1ccnc(S(C)(=O)=O)n1 85386142 QMBQSSFBPACJNS-UHFFFAOYSA-N 214.290 1.178 0 40 BDAB Nc1nn(-c2cccc(Cl)c2)nc1C(=O)O 89263351 OUNGAHXRTOOZLV-UHFFFAOYSA-N 238.634 1.201 0 40 BDAB CC[C@@]1(C)CN(C(=O)NC2CC=CC2)CCO1 195574888 SWASIQPADVZHRV-ZDUSSCGKSA-N 238.331 1.916 0 40 BDAB Cc1ccccc1-c1n[nH]c([C@H](C)N)n1 82510269 CMANGHUIHQDMLT-QMMMGPOBSA-N 202.261 1.800 0 40 BDAB CCc1ccc(CNC[C@@H]2CCCO2)n1C 226019502 XUEQNBXBQKDOIE-ZDUSSCGKSA-N 222.332 1.856 0 40 BDAB O=C(O)[C@@H]1CC[C@H]2[C@@H](C[C@@H]3CCCN32)C1 85398587 LMMIQQXNABPYTE-ZNSHCXBVSA-N 209.289 1.724 0 40 BDAB COCCNCCO[C@H]1CCc2ccccc21 85393958 NMEFOLROFOBJHF-AWEZNQCLSA-N 235.327 1.927 0 40 BDAB O=C(O)c1nnc(-c2ccccc2)s1 83285950 RMXFDGJLTUBFID-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB C[C@@H]1CC[C@H](CN)CN1C(=O)OC(C)(C)C 84237627 XNAMFDCOLGVSON-NXEZZACHSA-N 228.336 1.981 0 40 BDAB C1CCC(COC[C@@]23CNC[C@@H]2COC3)C1 96108759 VIVWKXQKLSYIKZ-CHWSQXEVSA-N 225.332 1.429 0 40 BDAB OCn1nc(Br)c2ccccc21 95098285 JHVGDSUYNIANGB-UHFFFAOYSA-N 227.061 1.749 0 40 BDAB CN(C)C(=O)Cn1ccc2c(Cl)nccc21 95836956 BZGYWVIBQZKCRD-UHFFFAOYSA-N 237.690 1.778 0 40 BDAB COCOc1cccc([C@H](N)CC(=O)O)c1 90556417 PUNQTUQIUFKRBE-SNVBAGLBSA-N 225.244 1.144 0 40 BDAB c1cc2n(n1)[C@H](COCC1CCCC1)CNC2 247877705 OSMMVCALQPMDBD-ZDUSSCGKSA-N 235.331 1.734 0 40 BDAB CC/C=C(\C)C(=O)N[C@@H]1CCCC[C@H]1C(N)=O 254849017 MAAQIRSUCHVMQU-WHTZOINASA-N 238.331 1.503 0 40 BDAB CN1CC(=O)N([C@@H]2C[C@H]2c2ccsc2)C1=O 530207351 FTZYJRISRMMVLB-DTWKUNHWSA-N 236.296 1.498 0 40 BDAB O=Cc1c(Br)cnn1CC(F)F 685936207 KIFRJKXTLSCPAB-UHFFFAOYSA-N 239.019 1.723 0 40 BDAB C[C@H](O)CN1CCn2c(cnc2C(F)(F)F)C1 932579723 CUIABEOUQGHZAC-ZETCQYMHSA-N 249.236 1.098 0 40 BDAB C[C@]1(C(=O)O)CC(c2cccc(F)c2)=NO1 71981028 XDSRHUOAYUUCJT-LLVKDONJSA-N 223.203 1.793 0 40 BDAB in-vitro COc1cccc(CSc2nncn2C)n1 75610943 XEPFRKYEVRLFHX-UHFFFAOYSA-N 236.300 1.511 0 40 BDAB NC(=O)CN(C1CC1)[C@H]1CCc2ccccc21 60061599 FFYUYIDHEFAOEB-ZDUSSCGKSA-N 230.311 1.624 0 40 BDAB O=c1c2c3c(nn2ccn1CC1CC1)CCCC3 1888899175 RZLLTBOADHCFDA-UHFFFAOYSA-N 243.310 1.785 0 40 BDAB COc1cccc(N2CCSCC2)n1 1889062017 GXVOBJRYPKPLDC-UHFFFAOYSA-N 210.302 1.643 0 40 BDAB NC[C@H]1CCCN(Cc2cccc(F)c2)C1 11888341 VMGWGONMSQMCKW-GFCCVEGCSA-N 222.307 1.996 0 40 BDAB CC[C@H](CO)NC(=O)/C=C\c1ccccc1 16979516 HMZWQDVKGZGOKN-JLVNDZCYSA-N 219.284 1.587 0 40 BDAB COc1ccc(CCCN2CCNCC2)cc1 19801381 ZOZAKSDQKLIMRN-UHFFFAOYSA-N 234.343 1.533 0 40 BDAB COC(=O)Nc1ccccc1C(=O)OC 1017788 RTDMTAYLVSRWIO-UHFFFAOYSA-N 209.201 1.652 0 40 BDAB O=C(Nc1ccccc1)NC1CCNCC1 13471169 SKBLRKMDOMTQQV-UHFFFAOYSA-N 219.288 1.560 0 40 BDAB in-vitro COc1cccc(C(=O)NC(C)(C)CO)c1 32014457 FGCNLSZAGQERCD-UHFFFAOYSA-N 223.272 1.196 0 40 BDAB CC(C)(C)OC(=O)NC1CC2(CC[C@@H]2N)C1 263620147 ZTRJMYVVPLBSTD-XEVUQIKYSA-N 226.320 1.781 0 40 BDAB CC(C)(C)[C@H]1COC(c2cnccn2)=N1 1875251693 OPQTURLDWDZYMR-SECBINFHSA-N 205.261 1.668 0 40 BDAB Cc1ccc(CNC(=O)CCn2cccn2)cc1 20602915 LWIKZZFGJPHAFK-UHFFFAOYSA-N 243.310 1.898 0 40 BDAB O=C1OCC[C@H]1Sc1nc2ccccc2[nH]1 3503683 SHJFXRHLKRJXSO-SECBINFHSA-N 234.280 1.971 0 40 BDAB O=C(Nc1ccccc1)N1CCC[C@@H](O)C1 6809391 KIEAEUQTCPNLTH-LLVKDONJSA-N 220.272 1.675 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CC[C@@H]2O)s1 585297295 AOSRXWCTHGINPO-YUMQZZPRSA-N 211.286 1.310 0 40 BDAB CN(C)[C@H]1CCC[C@@H]1Oc1ncc(Cl)cn1 585650765 DTNGKFFZGRDFGT-UWVGGRQHSA-N 241.722 1.992 0 40 BDAB CO[C@H](CCSC)CNC(=O)C(C)(C)C 1775968031 JSUFXKHLTPXHQJ-SECBINFHSA-N 233.377 1.917 0 40 BDAB C[C@@](O)(CNC(=O)c1ccco1)Cc1ccco1 206611442 KPAFEHBPYZGOAS-ZDUSSCGKSA-N 249.266 1.596 0 40 BDAB CCCCc1c(O)n2ccccc2nc1=O 10013019 NXCYZBFOQSXQRT-UHFFFAOYSA-N 218.256 1.743 0 40 BDAB Cc1cnc(C(=O)N[C@H](C)Cc2ccco2)cn1 33206635 JKAVEEGVEDRFPH-SECBINFHSA-N 245.282 1.739 0 40 BDAB NCc1cccc(NC(=O)c2ccccn2)c1 22141817 IMKYISLDWMQDCK-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB in-vitro C[C@@H](CCO)Nc1nc2ccccc2cc1CO 77226213 HNXZSEOPEGGFLO-JTQLQIEISA-N 246.310 1.910 0 40 BDAB CN(C)c1ccc(NC(=O)c2cnn(C)c2)cn1 22420241 XJUUCZVHISWICV-UHFFFAOYSA-N 245.286 1.133 0 40 BDAB NC[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 19669677 QGNPFXXHTXAAGL-ZETCQYMHSA-N 226.226 1.276 0 40 BDAB Brc1cnc2nsnc2c1 1617946 YCXWRJNHRLSHIA-UHFFFAOYSA-N 216.063 1.849 0 40 BDAB CNc1ncnc2c1cnn2[C@@H]1CCCO1 2044695 VPKXEJQTMOXUTR-QMMMGPOBSA-N 219.248 1.177 0 40 BDAB Cc1cc(C[C@](C)(N)C(=O)O)ccc1O 2571338 LVCVNOMTFHVOKR-NSHDSACASA-N 209.245 1.045 0 40 BDAB COC(=O)[C@@H](C)NC(=O)c1ccc(Cl)cc1 3070345 GMGAWVZWGBQQIJ-SSDOTTSWSA-N 241.674 1.631 0 40 BDAB CCCO[C@@H]1CCCN(C[C@H](O)CC)C1 42424376 GFICAUSNQURDMG-VXGBXAGGSA-N 215.337 1.648 0 40 BDAB CCCCNC(=O)C(=O)NCCc1ccccc1 6428473 LXARMYLCIAPEKB-UHFFFAOYSA-N 248.326 1.262 0 40 BDAB CC(=O)O[C@@H]1[C@H]2[C@@H]3S[C@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@H]53 104276104 PJUWVJLCTJNVIF-KAFJFIPVSA-N 222.309 1.544 0 40 BDAB COc1cc(CN[C@@H]2C[C@@H]2C)cc2c1OCO2 105438098 GUEZTGKIENQHRN-WCBMZHEXSA-N 235.283 1.922 0 40 BDAB C[C@@H]1CN(c2ccccc2N)C[C@@H](C)N1 8702428 LWLNUWZFCRXDQC-NXEZZACHSA-N 205.305 1.455 0 40 BDAB Cc1noc([C@H]2COc3ccccc3O2)n1 61957937 LYFPXYFMATWGIF-SNVBAGLBSA-N 218.212 1.891 0 40 BDAB Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 37754665 JZVZWJBLEPZALK-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB in-vitro O=C1CCN(C(=O)c2ccccc2Cl)N1 1402381 DOFRXJZJMXCOST-UHFFFAOYSA-N 224.647 1.217 0 40 BDAB CCc1ccccc1NC(=O)Cn1cncn1 44567985 BKCCTSOUSLSXPG-UHFFFAOYSA-N 230.271 1.479 0 40 BDAB C[C@H]1[C@@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C 103710890 CSHNBDVNMQPTLV-DCAQKATOSA-N 240.347 1.851 0 40 BDAB CC(=O)Oc1c(C)cc(C)cc1C(=O)O 57339565 YBJUGJBAVFXZAO-UHFFFAOYSA-N 208.213 1.927 0 40 BDAB CCCOC(=O)CN(C)c1ccc(Cl)nn1 58773213 ZYYGYVZOSWVCFQ-UHFFFAOYSA-N 243.694 1.519 0 40 BDAB CNS(=O)(=O)c1ccc2cc(N)ccc2c1 2584010 RBQODZRXIYFUJS-UHFFFAOYSA-N 236.296 1.330 0 40 BDAB COCc1nn(C)c(N)c1Cc1ccccc1 26512022 WUAXQUHXBYJBJN-UHFFFAOYSA-N 231.299 1.740 0 40 BDAB COc1cccc(CCNC(=O)[C@H]2CCOC2)c1 49341886 SMYVKWAOPGZWNA-LBPRGKRZSA-N 249.310 1.390 0 40 BDAB CN(C)S(=O)(=O)c1ccc(F)cc1F 13949023 GMRHCDCZYZSNEG-UHFFFAOYSA-N 221.228 1.215 0 40 BDAB C[C@@H](c1ccc(F)c(F)c1)N(C)S(C)(=O)=O 65554124 VPTLSPHFGZJQCZ-ZETCQYMHSA-N 249.282 1.917 0 40 BDAB CCC(=O)c1ccc(OCC(=O)NC)cc1 5392426 IRWVQANWQQTCCE-UHFFFAOYSA-N 221.256 1.404 0 40 BDAB O=C(NC1CC1)N[C@@H]1CCC[C@H]1n1ccnc1 72289177 MNTOIPZONCHBKV-GHMZBOCLSA-N 234.303 1.438 0 40 BDAB Oc1cc(C(F)F)nn1C1CCOCC1 110768429 QNQJCXWFRMYTDC-UHFFFAOYSA-N 218.203 1.878 0 40 BDAB CNC(=O)CSCc1c(C)noc1C 6654382 VQCDVBFUTQPZQB-UHFFFAOYSA-N 214.290 1.271 0 40 BDAB CO[C@@H](C(=O)O)c1ccc2c(c1)CCO2 72233323 ASZDCIJXCHXGGY-SNVBAGLBSA-N 208.213 1.394 0 40 BDAB CCCS(=O)(=O)Nc1ccc2c[nH]nc2c1 5827277 UQJGGJHWVMGZFS-UHFFFAOYSA-N 239.300 1.715 0 40 BDAB CCN1c2ccccc2C(=O)NC12CCNCC2 67172757 LYUGGDCKUPNJAT-UHFFFAOYSA-N 245.326 1.336 0 40 BDAB COCCN(CCC(N)=O)c1cccc(C)c1 69663532 MASVSNSREUPNEN-UHFFFAOYSA-N 236.315 1.323 0 40 BDAB CCCC[C@H](CC)COC[C@@H](O)CN 20513500 ZTFVNXZDADBUST-QWRGUYRKSA-N 203.326 1.539 0 40 BDAB COc1cccc(Cn2cncc2C(=O)O)c1 75518663 KJMHTPLKNNPHOM-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB Nc1cccc(CC(=O)NCc2ccco2)c1 20155065 WLPHIFBZLMWYOK-UHFFFAOYSA-N 230.267 1.721 0 40 BDAB C[C@@H](N)c1nc(-c2cccc(F)c2)n[nH]1 61843967 WWHIKBSIFJHGME-ZCFIWIBFSA-N 206.224 1.631 0 40 BDAB Nc1cc(Br)c(F)c(C(=O)O)c1 306414377 OCGPTDLBEMFKFM-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB NC[C@@H](c1cc(F)ccc1F)N1CCOCC1 37233439 JUTUPMHRIVKLDR-LBPRGKRZSA-N 242.269 1.297 0 40 BDAB N[C@H](C(=O)O)c1cccc(-c2ccccn2)c1 34623880 WWSHFTBYKATSJK-LBPRGKRZSA-N 228.251 1.833 0 40 BDAB C=CC(=O)NCC1CCN(CCC)CC1 521396829 XOFXXUASZVMVIS-UHFFFAOYSA-N 210.321 1.411 0 40 BDAB c1cc(C[C@H]2CCN(c3cnccn3)C2)ccn1 72381658 DDTPDVDDXYXOEZ-CYBMUJFWSA-N 240.310 1.941 0 40 BDAB O=C(O)[C@@H](C(=O)N1CCCC1)c1ccccc1 72207550 ZUMVFLIWQAPHEJ-LLVKDONJSA-N 233.267 1.477 0 40 BDAB O=c1n(Cc2cccc(F)c2)nc2ncccn12 39702374 KMGFWVNLXXRKDR-UHFFFAOYSA-N 244.229 1.078 0 40 BDAB COCCN1C(=O)CCc2cc(S)ccc21 218791304 SRJJYCFOGQNSRZ-UHFFFAOYSA-N 237.324 1.901 0 40 BDAB CCOC(=O)CCNCc1ccccn1 36667743 ZRSMDZNEESALEL-UHFFFAOYSA-N 208.261 1.124 0 40 BDAB CC[C@@H](CO)NC(=O)c1cc(F)cc(F)c1 35102852 XDPCBONMJRPIJJ-JTQLQIEISA-N 229.226 1.466 0 40 BDAB Cc1cc(C=O)cnc1I 72225944 UONGSQULTJGLKH-UHFFFAOYSA-N 247.035 1.807 0 40 BDAB CCOc1ccc(C(=O)O)cc1C(C)=O 36196265 RIKPTLDRVDPEJW-UHFFFAOYSA-N 208.213 1.986 0 40 BDAB CN1CCCC[C@@H]1c1nc(CCCN)no1 218377592 VKMHSVMCCSVXNO-SECBINFHSA-N 224.308 1.118 0 40 BDAB COc1ccc(-c2ccc(C(N)=O)o2)c(N)c1 73640447 JDQJAHRTWAOTDX-UHFFFAOYSA-N 232.239 1.636 0 40 BDAB c1cnc2sc(N3CCCNCC3)nc2c1 32918571 NROLXHAOPXFRLR-UHFFFAOYSA-N 234.328 1.491 0 40 BDAB CC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208838 WTWMYYGYMJIJKV-IUCAKERBSA-N 231.267 1.923 0 40 BDAB CCOC(=O)c1n[nH]c(Cl)c1COC 225808296 PALKKICYXIXQJV-UHFFFAOYSA-N 218.640 1.386 0 40 BDAB CNC(=O)CCc1c(OC)cccc1OC 225993559 CMLBLVMQKAUXKY-UHFFFAOYSA-N 223.272 1.382 0 40 BDAB CC1(C)CC(=O)[C@H]2C(c3cccnc3)=NN[C@@H]2C1 228939382 LCUZUSXMEANSEJ-PWSUYJOCSA-N 243.310 1.763 0 40 BDAB NC(=O)CN1CCC[C@@H]1c1cccc(F)c1 49237524 NUDIBXJALTUHJV-LLVKDONJSA-N 222.263 1.448 0 40 BDAB COc1ccc(C(=N)N)c(Cl)c1OC 82491470 VLDOAVFOBDDXBN-UHFFFAOYSA-N 214.652 1.641 0 40 BDAB CCC[C@@H](C)N1CCCN(CCOC)C(=O)C1 192843697 VJKRDPNZJKYCSF-GFCCVEGCSA-N 242.363 1.356 0 40 BDAB C[C@]1(O)CCN(C(=O)Nc2ccc(F)cc2)C1 98018377 RJOLMFHZNQLKPP-LBPRGKRZSA-N 238.262 1.814 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1ccccc1F 96524831 XHELDRBUPLVQIX-KWQFWETISA-N 245.319 1.649 0 40 BDAB O=C1CCC2(CCC(NCc3ccoc3)CC2)N1 96228514 PYXJVHPRNAJGLD-UHFFFAOYSA-N 248.326 1.961 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)C1(O)CCCC1 98019360 XVOJDDMPZFZWEW-QWRGUYRKSA-N 225.332 1.986 0 40 BDAB O=Cc1cccc(S(=O)(=O)C(F)(F)F)c1 91252541 DRSWSPYTPMTNTQ-UHFFFAOYSA-N 238.186 1.793 0 40 BDAB N[C@H]1CCN(c2nccn3nc(C4CC4)cc23)C1 96516395 TXIVNLLSARLXEE-JTQLQIEISA-N 243.314 1.144 0 40 BDAB CSCC[C@@H](N)CN1CCN(C(C)C)CC1 96523870 NGSZGHRWNUMZGU-GFCCVEGCSA-N 245.436 1.093 0 40 BDAB COc1cc(C=O)cc(C(F)(F)F)n1 95762039 FAURUJFAYRZLMG-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB C[C@H]1CN(C(=O)[C@H]2CCCS2)CCS1 95962382 GPQIRUKKWCXOPN-DTWKUNHWSA-N 231.386 1.846 0 40 BDAB CC[C@@H]([C@H](O)c1ccccc1F)S(C)(=O)=O 96519492 FVAAUYNZWOFFRQ-WDEREUQCSA-N 246.303 1.682 0 40 BDAB CS(=O)(=O)N1CCO[C@H](c2cccs2)C1 98020248 FAIFBYFYPOYSHU-QMMMGPOBSA-N 247.341 1.081 0 40 BDAB CC(C)n1nccc1NCc1ccn(C)n1 256051779 KLSZTIGWVZLVNY-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB CN(CC1CCC1)c1ncnc2c1ncn2C 732050900 LLXLBLWJWGOXHU-UHFFFAOYSA-N 231.303 1.600 0 40 BDAB Cc1n[nH]cc1-c1cnc(C[C@H]2CCNC2)cn1 585180233 ZYTDWILZFYFOHY-SNVBAGLBSA-N 243.314 1.327 0 40 BDAB Cc1ccncc1[C@H](C)NC(=O)C1(C)COC1 679891469 HILRDVUPMAEGAT-JTQLQIEISA-N 234.299 1.604 0 40 BDAB CC(C)N(C1CCCC1)[C@@H]1CNCC[C@@]1(C)O 685936088 DIPWZUMYBYQZTB-ZIAGYGMSSA-N 240.391 1.752 0 40 BDAB CC(C)Cn1nnnc1-c1ncccc1O 685938131 KIJVAWKEWXBVEN-UHFFFAOYSA-N 219.248 1.097 0 40 BDAB COc1nc2c(cc1Br)OCCO2 1083812537 PQBXPLINDXVWJV-UHFFFAOYSA-N 246.060 1.624 0 40 BDAB NC(=O)c1ccc(N2CC[C@@H]3CCCC[C@@H]32)nn1 80972703 UOJRLAPGGDVPHT-ONGXEEELSA-N 246.314 1.344 0 40 BDAB O=C(O)/C=C\C(=O)Nc1cccnc1Cl 33376678 ABRUCYADYVVOSX-ARJAWSKDSA-N 226.619 1.314 0 40 BDAB NCc1cnc(Nc2ccccc2)nc1 34936266 IGMKIKUXMJLMOP-UHFFFAOYSA-N 200.245 1.679 0 40 BDAB in-vitro Cc1cc(C(F)(F)F)n(CCC(N)=S)n1 12394536 MBJXKPHPCCJXLG-UHFFFAOYSA-N 237.250 1.887 0 40 BDAB C[C@@H]1CN(C(=O)CCc2ccccc2)CCO1 12926423 YCBWYBNQYOJTRF-GFCCVEGCSA-N 233.311 1.867 0 40 BDAB CNC(=S)N(C)c1ccccc1C(=O)OC 16189306 BESVEODSSDHXTE-UHFFFAOYSA-N 238.312 1.414 0 40 BDAB CC1(C)[C@@H]2CC[C@]13C[S@](=O)[N@@]1O[C@]13C2 1857777864 QNQFARAPCHKANC-LTGYMRNTSA-N 213.302 1.434 0 40 BDAB O=S(=O)(O)CCCOc1ccc(O)cc1 5569906 GUASAENXJSXHEL-UHFFFAOYSA-N 232.257 1.049 0 40 BDAB CNC(=O)CNC(=O)c1ccc(C(C)C)cc1 13012318 YMJPVPCKFWWLFT-UHFFFAOYSA-N 234.299 1.286 0 40 BDAB N[C@@H]1COC[C@H]1Oc1nccc2ccccc12 585651191 AVFJWCLWEBFLJO-VXGBXAGGSA-N 230.267 1.340 0 40 BDAB CCOc1ccc(CC2=N[C@](C)(CO)CO2)cc1 494333 IFLYWMNCSWIAMR-CQSZACIVSA-N 249.310 1.808 0 40 BDAB CC(C)C(=O)N[C@@H](C(=O)O)c1cccs1 41248237 KZTVMIFEYCGECC-MRVPVSSYSA-N 227.285 1.646 0 40 BDAB CNS(=O)(=O)c1cc(F)ccc1Cl 103153366 YKBHZEFIMZNAJH-UHFFFAOYSA-N 223.656 1.387 0 40 BDAB Cc1ccc(Nc2nccn(C)c2=O)nc1 1565522221 KYZGQXFJYWKBBP-UHFFFAOYSA-N 216.244 1.227 0 40 BDAB C[C@@H]1Cn2ncc(Br)c2O1 2088617682 YLFRHIOGCQCFOY-SCSAIBSYSA-N 203.039 1.427 0 40 BDAB CNC[C@H]1CCCN(C(=O)c2ccc(C)n2C)C1 40594781 FTSHKVVILYLBCJ-GFCCVEGCSA-N 249.358 1.405 0 40 BDAB C[C@@H](N)C(=O)NC[C@H](C)c1ccccc1 40421831 FGZZESFJCUBUIA-VHSXEESVSA-N 206.289 1.254 0 40 BDAB O=C(O)[C@]12CCC[C@H]1CN(CC1CC1)C2 101157809 JEJLOBFIYARNBY-JQWIXIFHSA-N 209.289 1.583 0 40 BDAB in-vitro O=C(NC1CC1)[C@@H]1CC(c2ccc(F)cc2)=NO1 20602453 BELCFYYGSRAKPR-LBPRGKRZSA-N 248.257 1.597 0 40 BDAB CCOC(=O)c1cnn(-c2cccc(N)c2)c1C 32627074 UTFMLGYOBKJDTI-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB in-vitro CN(C)C(=O)c1ccc2c(c1)OCCCO2 32716577 MCVZSZCSCGQEKO-UHFFFAOYSA-N 221.256 1.550 0 40 BDAB CN(C)C(=O)[C@H](c1ccccc1)N1CCCC1 32751271 RKAHKFHKGQWJAR-ZDUSSCGKSA-N 232.327 1.912 0 40 BDAB CSCC(=O)N[C@H]1CCCc2c1cnn2C 32828214 OFIRLZIWCRVONO-VIFPVBQESA-N 239.344 1.277 0 40 BDAB CC[C@H](CO)NCc1cc(OC)ccc1OC 545320 YZYGEXLUWNYNCY-LLVKDONJSA-N 239.315 1.564 0 40 BDAB c1cn2nc(N3CCCCC3)ccc2n1 22115877 GQJWOGIWQWJLHK-UHFFFAOYSA-N 202.261 1.720 0 40 BDAB Nc1ccc(C(=O)Nc2ccc(N)cc2N)cc1 225943 ODKSRCASCRILJO-UHFFFAOYSA-N 242.282 1.686 0 40 BDAB O=C(NC1CC1)c1ccc2snnc2c1 780635 XQUQEGUYTUEHOL-UHFFFAOYSA-N 219.269 1.584 0 40 BDAB CC(C)N(C(=O)Cn1ccccc1=O)C(C)C 61111255 SORCKQOZHZUJET-UHFFFAOYSA-N 236.315 1.494 0 40 BDAB Cc1ccc(O[C@H]2CCOC2=O)c(C)c1 1672583 IONUEXFKWVZMKH-NSHDSACASA-N 206.241 1.998 0 40 BDAB CSc1nc(N)nc2nc(C)c(C)cc12 1682028 SFQQDEIYGWAOSH-UHFFFAOYSA-N 220.301 1.946 0 40 BDAB CCCCCCNC(=N)NC(=O)OC 1758031 MFJVMJKEUXWNHD-UHFFFAOYSA-N 201.270 1.447 0 40 BDAB O=C(c1ccc(F)cc1)N1CCCC[C@H]1CO 6505989 JYKYVXVOEXRSGM-LBPRGKRZSA-N 237.274 1.813 0 40 BDAB Cc1ccc(C)n1NC(=O)c1ccccn1 59549615 IMNIVVNTKKTSNX-UHFFFAOYSA-N 215.256 1.884 0 40 BDAB COC(=O)c1cc(OC)cc2ncoc12 43827857 BDEPJHWVIGGFMN-UHFFFAOYSA-N 207.185 1.623 0 40 BDAB CC(=O)Nc1ccc2c(c1)CCC(=O)N2 9827767 SJRYCONGJFDICL-UHFFFAOYSA-N 204.229 1.530 0 40 BDAB COc1cc2c(C(=O)O)cn(C)c2cn1 108272425 WGKMBTHZRUIUDM-UHFFFAOYSA-N 206.201 1.280 0 40 BDAB N=C(N)C1CCN(Cc2ccccc2)CC1 59979668 AUMRSSYNNREJES-UHFFFAOYSA-N 217.316 1.835 0 40 BDAB O=C(NC1CCCC1)[C@@H]1CC(=O)N(C2CC2)C1 29518823 ALNJGNDCCMJPJG-SECBINFHSA-N 236.315 1.056 0 40 BDAB O=c1[nH]ncc(N2C[C@@H]3CCC[C@H]3C2)c1Cl 89761998 KZFLRLSWBZWJHY-YUMQZZPRSA-N 239.706 1.660 0 40 BDAB COC(=O)CC(=O)c1cc(-c2ccncc2)[nH]n1 48623126 VRBZBTAEZNQVQU-UHFFFAOYSA-N 245.238 1.218 0 40 BDAB CC[C@@H](C)C(=O)N(C)Cc1ccnn1CC 28219348 MOAXPBOHFBVZIM-SNVBAGLBSA-N 223.320 1.908 0 40 BDAB CCC(=O)N(C)Cc1cc2ccccc2[nH]c1=O 9209836 DJYGVMHKTRBJGU-UHFFFAOYSA-N 244.294 1.897 0 40 BDAB O=C(O)c1cn(Cc2ccccc2)cc1C(=O)O 39348943 JIDODOMERXIGRG-UHFFFAOYSA-N 245.234 1.933 0 40 BDAB CC(=O)N/C(=C\c1ccc(Cl)cc1)C(=O)O 4709761 SWUMDDFBFZVMFJ-POHAHGRESA-N 239.658 1.902 0 40 BDAB CCc1nnc(NC(=O)[C@@H]2C[C@@H]2C)s1 7348203 NYNVPKDXMNAFMI-NTSWFWBYSA-N 211.290 1.695 0 40 BDAB CCCOc1ccc(C(=O)Nc2nc[nH]n2)cc1 7668776 VYXDBXVRIMFZKV-UHFFFAOYSA-N 246.270 1.846 0 40 BDAB Cc1ccccc1C[C@H](C)NC[C@@]1(O)CCOC1 90849991 MCMYYQAAAIHSOE-ZFWWWQNUSA-N 249.354 1.667 0 40 BDAB O=c1ccc(-c2ccco2)nn1C1CCNCC1 16623448 FDKGIXOEBNFIDC-UHFFFAOYSA-N 245.282 1.428 0 40 BDAB Oc1nnc(-c2cncc(Br)c2)o1 70030787 BDYYDVOFONXVIU-UHFFFAOYSA-N 242.032 1.600 0 40 BDAB O=C(c1cnc2ccccc2n1)N1CCC1 8749729 UOTNTJXBRBMVNC-UHFFFAOYSA-N 213.240 1.476 0 40 BDAB CCOCCn1cc(NC(=O)C(C)(C)C)cn1 97082542 RQHTWADTQQMCRC-UHFFFAOYSA-N 239.319 1.904 0 40 BDAB CCCCCS(=O)(=O)NC1CCOCC1 95939930 BVCFRVUWCAFTJX-UHFFFAOYSA-N 235.349 1.275 0 40 BDAB COc1cc(C[C@H](N)CC(=O)O)cc(OC)c1 75953941 NYWMELQPAXCYSJ-VIFPVBQESA-N 239.271 1.048 0 40 BDAB CCc1ncc(C(=O)O)c(C(F)(F)F)n1 39102247 GKHUETPYKOIENM-UHFFFAOYSA-N 220.150 1.756 0 40 BDAB Brc1cnc2ncsc2n1 51943937 CMLJPLSXFAXELV-UHFFFAOYSA-N 216.063 1.849 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H]1[C@H](C(=O)O)C1(C)C 34926428 KGENRCCKPMOQGZ-IVZWLZJFSA-N 239.315 1.744 0 40 BDAB CCC[C@@H](C)Nc1ncc(C(=O)O)c(=O)[nH]1 217673345 YIDLLNOMPOUBJD-ZCFIWIBFSA-N 225.248 1.069 0 40 BDAB Cc1ccc(C[C@H](N)CC(=O)O)cc1C 74469902 BJCYJYLSJDTJBR-NSHDSACASA-N 207.273 1.648 0 40 BDAB Cc1cc(O)nc2nnc(Nc3ccccc3)n12 36636128 IADGDMGOSXBTMU-UHFFFAOYSA-N 241.254 1.882 0 40 BDAB NC[C@@H]1CCCCN1c1ncc(Cl)cn1 72203254 QQBLHQYGTHBTTL-VIFPVBQESA-N 226.711 1.448 0 40 BDAB Cc1nnc(O[C@@H]2CCCC[C@H]2N)s1 131701412 QEKBCAWKUBUNJY-HTQZYQBOSA-N 213.306 1.495 0 40 BDAB O=C(O)C1=C(c2ccccc2)CCS1(=O)=O 72210209 CRYPPMVDWCUTGW-UHFFFAOYSA-N 238.264 1.301 0 40 BDAB CC[C@H](N)c1cnc(N2CCNCC2)cc1C 72223583 POEYSSLIKSJDJL-LBPRGKRZSA-N 234.347 1.209 0 40 BDAB CCOc1ncccc1[C@H]1CCCN1C=O 72211827 YYJRLZTZGUJDPD-LLVKDONJSA-N 220.272 1.774 0 40 BDAB CNC(=S)Nc1ncc(Cl)cc1C 223863874 ALWOXUKRQZDRFD-UHFFFAOYSA-N 215.709 1.960 0 40 BDAB CCNC(=O)NCC[C@@H](O)C(C)(C)C 75157848 WKLILSQADPDJAZ-MRVPVSSYSA-N 202.298 1.103 0 40 BDAB O=C1CC[C@H](C(=O)NC2(c3ccccc3)CC2)N1 41570164 QJASBESITMKFMZ-LLVKDONJSA-N 244.294 1.071 0 40 BDAB COC(=O)c1ccc(-c2ccncc2)nc1C=O 225735726 HJSZXSLVMLDTSB-UHFFFAOYSA-N 242.234 1.743 0 40 BDAB Cc1cccc([C@H](O)C2(CN)CCOCC2)c1 85395883 HUHGIBXTPKRYDI-ZDUSSCGKSA-N 235.327 1.784 0 40 BDAB Cc1cc(NC(=O)[C@H]2C[C@@H]2C2CC2)n(C)n1 84101833 FUMOJAYKEPXAJJ-ZJUUUORDSA-N 219.288 1.713 0 40 BDAB CC(=O)Nc1ccc(N2CCCC2)c(N)c1 226262522 GQCDMNICVGKHOV-UHFFFAOYSA-N 219.288 1.827 0 40 BDAB Cc1cc(N)cc(Cl)c1NS(C)(=O)=O 227144509 QIEJNOFMVCZIMT-UHFFFAOYSA-N 234.708 1.602 0 40 BDAB COC(=O)[C@@H]1CCCCC[C@H]1NC(C)=O 89954614 IOLPOVFHTRCIBS-NXEZZACHSA-N 213.277 1.244 0 40 BDAB CCc1cc(=O)[nH]c(SCCSC)n1 195075418 AYDOHNBONLULNP-UHFFFAOYSA-N 230.358 1.787 0 40 BDAB Cn1cc(C(=O)OC[C@@]2(C)CCCO2)cn1 96466295 SMSAQKDXZXGSOD-LLVKDONJSA-N 224.260 1.146 0 40 BDAB O=Cc1ccc(OCCC2OCCO2)cc1 95731828 RQWLAXJONIJDES-UHFFFAOYSA-N 222.240 1.641 0 40 BDAB CN(C)c1cnc(Br)nc1 95775921 WZWDKKDHUJMAST-UHFFFAOYSA-N 202.055 1.305 0 40 BDAB CCc1cc(NC(=O)N2CCCC2)n(C)n1 98010286 AVZSZUOSCBNQHO-UHFFFAOYSA-N 222.292 1.610 0 40 BDAB CC(C)(C)C(=O)Nc1cnn(Cc2ccon2)c1 96435625 AFLKSFKXQVBKFM-UHFFFAOYSA-N 248.286 1.904 0 40 BDAB CON(C)C(=O)c1cc(Br)ccn1 98175360 GUXAAXFFFZOESV-UHFFFAOYSA-N 245.076 1.478 0 40 BDAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@H]1CCCO1 253574966 UBPPCFRUGIBYIO-GMTAPVOTSA-N 237.299 1.341 0 40 BDAB CCn1cc(-c2noc(C3CCNCC3)n2)cn1 575410918 RFSDOZNSDCIFTN-UHFFFAOYSA-N 247.302 1.420 0 40 BDAB OCc1ccnc(-c2cnn(C(F)(F)F)c2)c1 929061853 DSIJNOZTHNNUBV-UHFFFAOYSA-N 243.188 1.914 0 40 BDAB Cc1cc(=O)[nH]c(-c2ccc(Cl)nc2)n1 57218609 OEOXJFRUFQEDQI-UHFFFAOYSA-N 221.647 1.794 0 40 BDAB in-vitro Nc1nccc(Br)c1C=O 95773388 IHVNONKNEQXMRB-UHFFFAOYSA-N 201.023 1.239 0 40 BDAB O/N=c1\c(=N\O)c2cccc3cccc1c32 100004823 ZBHVKJFVTXXTEQ-HEEUSZRZSA-N 212.208 1.448 0 40 BDAB O[C@@H](CN1C[C@H]2CC[C@H]1C2)C(F)(F)F 109706727 RQGQBVUYZDIRRJ-FXQIFTODSA-N 209.211 1.394 0 40 BDAB CC(C)C[C@@H](N)C(=O)NCc1ccccn1 19519519 RIIFGPOBRLQCSA-LLVKDONJSA-N 221.304 1.071 0 40 BDAB Cn1ccs/c1=N\C(=O)c1ccc(F)cc1 23656804 ORFLFRILICEQPI-QBFSEMIESA-N 236.271 1.967 0 40 BDAB O=C1CCN2Cc3cc4c(cc3C[C@H]2C1)OCO4 24717624 VFQITYZWHSOFHY-NSHDSACASA-N 245.278 1.505 0 40 BDAB CNCCCCN(C)C(=O)OC(C)(C)C 34245019 FKJWKSFJVZBEEB-UHFFFAOYSA-N 216.325 1.853 0 40 BDAB CCC(O)(CC)CCNC1CSC1 388628303 HUHQPLUVZSGQQA-UHFFFAOYSA-N 203.351 1.633 0 40 BDAB CCC(=O)NC[C@@H](c1cccs1)N(C)C 36079467 AQFAVZHGWYDIEZ-VIFPVBQESA-N 226.345 1.877 0 40 BDAB C[C@@H]1NC(N2CCOCC2)=Nc2ccccc21 5723601 DQUKSPJSMVJPLS-JTQLQIEISA-N 231.299 1.671 0 40 BDAB CCC(=O)Nc1cccc(C(=O)N(C)C)c1 13626652 PZWSAGABCAGRQU-UHFFFAOYSA-N 220.272 1.737 0 40 BDAB NN[C@H](c1ccccc1)c1ccc(O)cc1 19268899 QVZYZQOYPFFENN-CYBMUJFWSA-N 214.268 1.945 0 40 BDAB CN(C)c1cc(CC2CCNCC2)ncn1 19686808 JDJMSNXPTIAQBJ-UHFFFAOYSA-N 220.320 1.085 0 40 BDAB CC[C@@H](NC[C@@]1(C)CCCO1)C(=O)OC 168386479 RTDSCNPCRLHQEH-MWLCHTKSSA-N 215.293 1.097 0 40 BDAB CCNC(=O)c1cc(N)c(N)cc1Cl 203847113 YETIZGBXHZLQMT-UHFFFAOYSA-N 213.668 1.254 0 40 BDAB C/C=C(\C)C1(CCCC)C(=O)NC(=O)NC1=O 1710338 HCIVICGGJAIDCU-VMPITWQZSA-N 238.287 1.495 0 40 BDAB CCOC(=O)c1cc(=O)c2cccc(N)c2o1 34081694 IWKNQOGLOVBSDJ-UHFFFAOYSA-N 233.223 1.552 0 40 BDAB Nc1c(-c2ccccn2)nc2ccccn12 36222007 BSHTXCZIGIGEDV-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB in-vitro COC(=O)CN1CCc2ccccc2C1 14217418 GJINACUZIFYAEZ-UHFFFAOYSA-N 205.257 1.218 0 40 BDAB CN(C)CCCNC(=O)[C@H]1C[C@H]1c1ccccc1 2773387 CRFRLGAHNGYWIG-KBPBESRZSA-N 246.354 1.858 0 40 BDAB COC(=O)Nc1ccc2c(c1)OCCO2 5320206 PDQZTOWIZJCDRE-UHFFFAOYSA-N 209.201 1.636 0 40 BDAB Cc1cc(NC(=O)c2cccnc2)n(C)n1 27934077 MZTXHDPDYFDYEO-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB c1cnn(C2CC(NC3CSC3)C2)c1 877634483 KTEVAWUMSCCWGE-UHFFFAOYSA-N 209.318 1.292 0 40 BDAB O=C(O)c1ccccc1C1CCNCC1 71621875 ZAHUFOBHPFINEU-UHFFFAOYSA-N 205.257 1.852 0 40 BDAB CCCn1c(=O)oc(=O)c2cc(C)ccc21 8731214 ZVIFFTRZMREIHI-UHFFFAOYSA-N 219.240 1.673 0 40 BDAB COC(=O)[C@H](NC(=O)C1CCC1)C(C)C 32219120 DUGWLCCFLOVJPV-SECBINFHSA-N 213.277 1.100 0 40 BDAB O=C(O)Cn1c(-c2ccco2)n[nH]c1=S 32099940 CCEBIFFCYWPJFW-UHFFFAOYSA-N 225.229 1.285 0 40 BDAB in-vitro COc1ccc2nccc(N3CCNCC3)c2c1 40175320 FJTOXVYVSOGWQA-UHFFFAOYSA-N 243.310 1.653 0 40 BDAB in-vitro c1cnc(N2CCCN(CC3CCC3)CC2)nc1 96443345 YWQHEJXJIAIUGY-UHFFFAOYSA-N 246.358 1.789 0 40 BDAB CC[C@@H]1CN(c2cc(Cl)nc(N)n2)CCO1 40497804 PSFDVDVNCKLRJM-SSDOTTSWSA-N 242.710 1.327 0 40 BDAB CCOc1cc2c(cc1CO)O[C@@H](C)C2 20282250 ZGTGQBKWAUUKKD-QMMMGPOBSA-N 208.257 1.901 0 40 BDAB in-vitro C[C@@H](CN(C)c1cnc2ccccc2n1)C(=O)O 52017194 CLABDKUPJUNQKM-VIFPVBQESA-N 245.282 1.787 0 40 BDAB O=C(c1cccc(Cl)c1)N1CCC[C@H](O)C1 32720014 JMOPOVWQVQBGKD-NSHDSACASA-N 239.702 1.937 0 40 BDAB O=C(c1ccc(F)cc1F)N1CCCNCC1 21954492 IFNULIFLCMMIDX-UHFFFAOYSA-N 240.253 1.400 0 40 BDAB C[C@@](O)(CSc1ccc(F)cc1)C(=O)O 21991889 CTYJERNWLVBMTF-SNVBAGLBSA-N 230.260 1.753 0 40 BDAB O=C(O)c1ccccc1-c1cncnc1 33428447 OLFSCYMDVCTSRL-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB in-vitro Cc1nc(-c2nnc(S)n2C)cs1 120923 HQUIWKXTZWQYJT-UHFFFAOYSA-N 212.303 1.536 0 40 BDAB Cc1cccc(C)c1C[S@](=O)CCO 97046658 QDQSZVYQGLXZIC-AWEZNQCLSA-N 212.314 1.544 0 40 BDAB CCCN1C(=O)N[C@]2(CCc3ccccc32)C1=O 8848157 YIJWOUMQSFRAGC-AWEZNQCLSA-N 244.294 1.790 0 40 BDAB C[C@@H]1Nc2c(c(=O)oc3ccccc23)NC1=O 3628332 UQQURXMEVGIZJE-LURJTMIESA-N 230.223 1.546 0 40 BDAB CC1=CC(C)(C)N=C(S)N1CCO 3633578 IIFHCKOWECVVIM-UHFFFAOYSA-N 200.307 1.263 0 40 BDAB O[C@H]1CC[C@@H]([C@H]2C[C@@H]3CC[C@H]2C3)C[C@H]1O 3995443 SGUPAOBRTOEZCB-NMIFLECGSA-N 210.317 1.945 0 40 BDAB Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)no1 61721969 PNYZQYRRJNZCSF-SFYZADRCSA-N 238.243 1.278 0 40 BDAB CCCNS(=O)(=O)c1ccc(C)cc1F 104732329 FIOXWXVOGRASRN-UHFFFAOYSA-N 231.292 1.822 0 40 BDAB COc1ncc(N[C@@H](C)CC2CC2)cc1C(N)=O 97162287 BCVARDNCJYQRIK-QMMMGPOBSA-N 249.314 1.790 0 40 BDAB COc1cc2c(cc1O)C[C@@H]1CC(=O)CCN1C2 24717630 JDDREZHWKGTQBD-LLVKDONJSA-N 247.294 1.490 0 40 BDAB CCCn1nccc1C(=O)Nc1cc(C)on1 28222508 FHSYMMSFLJCZTJ-UHFFFAOYSA-N 234.259 1.842 0 40 BDAB COc1ccc(NC(=O)[C@@H](C)n2cccn2)cn1 28194020 ZZIXJNQJKZJWFI-SECBINFHSA-N 246.270 1.486 0 40 BDAB FC(F)(F)c1ccnc([C@H]2CCCN2)n1 57354336 UYXOJZURHVPGSE-ZCFIWIBFSA-N 217.194 1.920 0 40 BDAB CCCCNC(=O)c1cccnc1-n1cncn1 48325761 WCHKLNUZMTXCQG-UHFFFAOYSA-N 245.286 1.192 0 40 BDAB CCCn1nccc1CNCc1cnn(C)c1 20349845 MJMVXASFWIYKBT-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB CN(C)CCOc1ccc(/C=C/C(=O)O)cc1 11959207 DOLTXAYJRBZYFT-VMPITWQZSA-N 235.283 1.725 0 40 BDAB in-vitro Cc1ccc(C(=O)OCC(=O)N(C)C)cc1C 8924278 IUMUZOGAECQVCQ-UHFFFAOYSA-N 235.283 1.548 0 40 BDAB COC(=O)c1ccc2[nH]c3c(c2c1)CNCC3 13013696 NCRWBLSVIRVJJQ-UHFFFAOYSA-N 230.267 1.600 0 40 BDAB in-vitro COCC(=O)Nc1ccc(-n2cccn2)c(F)c1 48801963 GUBHUZWHKNNJCF-UHFFFAOYSA-N 249.245 1.596 0 40 BDAB COc1cc2c(cc1OC)CN(C(C)=O)CC2 4085022 OZIRLMGKOFMCJS-UHFFFAOYSA-N 235.283 1.608 0 40 BDAB biogenic COC(=O)c1cnc(C2CCN(C)CC2)cn1 113029290 RKVLUSWURXEDNB-UHFFFAOYSA-N 235.287 1.072 0 40 BDAB O=C(O)/C=C/C(=O)N1CCc2ccccc2C1 4611591 QTVHTUGQWBETJC-AATRIKPKSA-N 231.251 1.212 0 40 BDAB O=C(O)CSc1nc(-c2ccccc2)no1 5604593 RTJIRQSSLPUVKV-UHFFFAOYSA-N 236.252 1.913 0 40 BDAB O=C(NCc1ccccc1F)c1cc[n+]([O-])cc1 6847134 VKEFETYWWCUBQL-UHFFFAOYSA-N 246.241 1.389 0 40 BDAB CNC(=O)CSc1nc2ccccc2n1C 15978921 JMUIDOSZEGKKTQ-UHFFFAOYSA-N 235.312 1.411 0 40 BDAB O=C(CSc1ncccn1)c1ccc[nH]1 7783477 DAMCQTOGKJKEPV-UHFFFAOYSA-N 219.269 1.780 0 40 BDAB CCn1c(=O)n(CCC(=O)O)c2ccccc21 8074976 ZNRNMOMUNDLEMA-UHFFFAOYSA-N 234.255 1.298 0 40 BDAB Cc1cccc(C(=O)N2C[C@H](C)N[C@H](C)C2)n1 70076542 RZYZSMRZDMUGTN-PHIMTYICSA-N 233.315 1.212 0 40 BDAB Oc1cc(-c2ccc(F)cc2)nc2ncnn12 17057756 GGJKUZNPSYCMGS-UHFFFAOYSA-N 230.202 1.636 0 40 BDAB C[C@@H](O)CN(CCCO)c1ccccc1 69738405 YWFBQDIPHSXDGA-LLVKDONJSA-N 209.289 1.256 0 40 BDAB C[C@H](N)CCC(=O)NCc1ccc(F)cc1 69838851 DEPVKHVZAILWDX-VIFPVBQESA-N 224.279 1.569 0 40 BDAB CO[C@@H](C)C(=O)N[C@H](C)CC(=O)c1ccco1 95413773 FBBNJDWRVSOFRG-BDAKNGLRSA-N 239.271 1.392 0 40 BDAB Cc1cccc(C2CC(NC3(C(N)=O)CC3)C2)c1 95940814 GSAPIGJVXDICDO-UHFFFAOYSA-N 244.338 1.849 0 40 BDAB CCOc1cccc(NCc2nccn2C)n1 95948894 NIJNPDGWYIIEMB-UHFFFAOYSA-N 232.287 1.826 0 40 BDAB C[C@H]1CC[C@H](C(=O)N2CCOc3ncccc32)O1 89922835 LELOWNWKNFFWOB-GXSJLCMTSA-N 248.282 1.375 0 40 BDAB O=C(Cc1ccccc1)OC[C@H]1CCCNC1 42768742 HUANAXVXSZKUMG-ZDUSSCGKSA-N 233.311 1.772 0 40 BDAB NC[C@]1(CO)C[C@H]1c1cccc(Cl)c1 62713572 GEAFVCBBULHSCD-QWRGUYRKSA-N 211.692 1.765 0 40 BDAB CN(C(=O)c1cnccn1)C1CCCCC1 32666397 WVJITHBOOXBYSZ-UHFFFAOYSA-N 219.288 1.881 0 40 BDAB CN[C@H](C(=O)O)c1cccc(OC)c1OC 37181100 CLNNKAZZBFWKOR-VIFPVBQESA-N 225.244 1.049 0 40 BDAB CCOC(=O)C(=O)NCC1CCCCC1 37714037 UTTMMRYWCPTJEO-UHFFFAOYSA-N 213.277 1.246 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccc(=O)[nH]c1 72212250 FJYYOTIXVMGBJM-JTQLQIEISA-N 206.245 1.058 0 40 BDAB N[C@@H](c1noc(C2CC2)n1)[C@@H]1CCCO1 70453719 ZOQJUIAQKXXWOE-JGVFFNPUSA-N 209.249 1.126 0 40 BDAB CN1C(=O)[C@@H](N)[C@@H]1c1cccc(Cl)c1 72228279 QDRNLGISBRNDKC-IUCAKERBSA-N 210.664 1.180 0 40 BDAB COc1ccc(CC(=O)N2CCO[C@@H](C)C2)cc1 32865141 NFMDYXPGUDJXEH-NSHDSACASA-N 249.310 1.485 0 40 BDAB CC(C)n1ncc(Br)c1CO 75844753 ODEFNFDOVKCNLQ-UHFFFAOYSA-N 219.082 1.719 0 40 BDAB CCN(CC)C1([C@@H](CN)CO)CCCC1 72210386 FPVFGPRDIKKQIW-NSHDSACASA-N 214.353 1.208 0 40 BDAB C[C@@H]1COCCN1C(=O)C[C@@H](N)c1ccccc1 35776554 JZBDSRKPLBFWNK-DGCLKSJQSA-N 248.326 1.324 0 40 BDAB Cc1nc(N)c2cccc(C(=O)O)c2n1 71864078 BGNGPPPYZBYQQU-UHFFFAOYSA-N 203.201 1.219 0 40 BDAB COC[C@H](C)OC(=O)c1cccc2cn[nH]c12 79102168 OAOPOBSRHIMXKW-QMMMGPOBSA-N 234.255 1.755 0 40 BDAB CN(C)[C@@H](CO)c1ccc(F)c(F)c1 70453246 JFOGNXVZIDYXIH-JTQLQIEISA-N 201.216 1.560 0 40 BDAB O=C(O)Cc1ccc(C(F)(F)C(=O)O)cc1 504543966 XEKFWNJTVZUVJL-UHFFFAOYSA-N 230.166 1.490 0 40 BDAB Cc1cc(C)cc(NC(=O)CN2CCCC2=O)c1 48375530 HXKZNUXXFPSMCN-UHFFFAOYSA-N 246.310 1.864 0 40 BDAB CCN(Cc1ccncc1)C[C@H](N)C(C)C 42516897 ZBHJGBGPACUAAC-ZDUSSCGKSA-N 221.348 1.887 0 40 BDAB O=C1NC(=O)[C@@H](c2ccc(O)cc2)S1 196475106 ULFGBRADZULQIX-SSDOTTSWSA-N 209.226 1.416 0 40 BDAB OCc1nc(C(F)(F)F)n2ccccc12 225744895 DZBDYWFXURDKPB-UHFFFAOYSA-N 216.162 1.845 0 40 BDAB COc1cc(N)ccc1-c1nc(C)no1 82532270 XPUTYXUDELPBDS-UHFFFAOYSA-N 205.217 1.636 0 40 BDAB c1ccc2[nH]c(CN3CCNCC3)cc2c1 49815887 OVDSBRUMFDTCKF-UHFFFAOYSA-N 215.300 1.573 0 40 BDAB CNC(=O)c1ccc2[nH]c(Cl)nc2c1 225973386 YKHDLOINHDMZBR-UHFFFAOYSA-N 209.636 1.576 0 40 BDAB CNC(=O)c1cccc(CS[C@H](C)CO)c1 96430381 OFYMMCUQAVVWBK-SECBINFHSA-N 239.340 1.660 0 40 BDAB NC(=O)c1cc(F)cc(OC(F)(F)F)c1 91252285 UWJVDWZVDASOBE-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB CCOc1c(C)cccc1CNCCO 95094826 KJCQEXWTENOAFV-UHFFFAOYSA-N 209.289 1.476 0 40 BDAB CO[C@@H]1COC2(CCN(CC3CC3)CC2)C1 96048147 VQNZPLDKSBGMOO-LBPRGKRZSA-N 225.332 1.666 0 40 BDAB C[C@@H](CN)Oc1ccc(C(F)(F)F)cn1 95094790 LNUWUIOZDMRKSS-LURJTMIESA-N 220.194 1.826 0 40 BDAB CCOC[C@H]1CN(CC2CC2)Cc2ncn(C)c21 96060223 IDODUAGGQXQLBH-GFCCVEGCSA-N 249.358 1.766 0 40 BDAB NS(=O)(=O)c1ccc(-c2cnco2)s1 95836557 BINFWUAQGXEVPS-UHFFFAOYSA-N 230.270 1.051 0 40 BDAB CC(C)(C)OC(=O)N1CCc2c1ccnc2N 95836952 DCWJRPPLSJPVQT-UHFFFAOYSA-N 235.287 1.961 0 40 BDAB CC(C)Cn1cc([C@H]2C[C@@H]2C(=O)O)cn1 96509121 IOIRLXQTYQZJQA-ZJUUUORDSA-N 208.261 1.727 0 40 BDAB Cc1cc(Cl)ccc1NC(=S)C(N)=O 98175508 ZYBYNLNXNYYCQH-UHFFFAOYSA-N 228.704 1.873 0 40 BDAB COc1ccc(C(F)(F)C(=O)C(=O)O)cc1 95470344 XSCARKCJNMPDBI-UHFFFAOYSA-N 230.166 1.441 0 40 BDAB CN1C(=O)N(C[C@H]2CCCS2)C(=O)C1(C)C 335399011 YGPCOOMTUMYHTA-MRVPVSSYSA-N 242.344 1.555 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2ccncc2)n1 95534694 JXPRZUKVDIHMPL-VIFPVBQESA-N 217.276 1.523 0 40 BDAB N[C@H]1CCN2CCc3ccccc3[C@H]2C1 247641462 HNIYDVDUPHDDRF-WCQYABFASA-N 202.301 1.707 0 40 BDAB CCOc1ccc([C@H]2CN(C)C[C@H]2C(=O)O)cc1 242547653 KQFLJZLLAXDXMY-CHWSQXEVSA-N 249.310 1.815 0 40 BDAB O[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@H]12 252514797 DXCVRTDPBGBLSQ-LXGUWJNJSA-N 210.195 1.725 0 40 BDAB Cn1nccc1CNc1cnn(CCF)c1 256051912 LAKPPHHXKAMTGH-UHFFFAOYSA-N 223.255 1.198 0 40 BDAB CC[C@H](C(=O)NC)n1cccc1Br 575410690 AFGILOPISXPQFP-SSDOTTSWSA-N 245.120 1.948 0 40 BDAB C[C@H]1CN(C(=O)c2cscn2)[C@H](C)CO1 62658817 DXFLUENOVSRUSW-SFYZADRCSA-N 226.301 1.393 0 40 BDAB N[C@@H]1CCCS(=O)(=O)c2ccccc21 36928876 GJYAGSACOOAPDF-SECBINFHSA-N 211.286 1.254 0 40 BDAB in-vitro Cn1ccn(CCC2=CCCCC2)c(=O)c1=O 1775986081 TVCZXWAFOVHARI-UHFFFAOYSA-N 234.299 1.438 0 40 BDAB Cn1nccc1CNc1cccc(NC(N)=O)c1 37136021 YHMHICUUERMPOA-UHFFFAOYSA-N 245.286 1.523 0 40 BDAB CN1C(=O)C[C@@H](Nc2ccc3c(c2)CCC3)C1=O 102616091 DYZKSJUITPDVSW-GFCCVEGCSA-N 244.294 1.345 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H]2O)C1 91304794 XVJZTDDYLWCINU-CABZTGNLSA-N 227.304 1.768 0 40 BDAB in-vitro CCOC(=O)c1nc(Cl)sc1N 95635238 FNKGRDMWAZPEMI-UHFFFAOYSA-N 206.654 1.555 0 40 BDAB in-vitro Cc1cccc(NCc2n[nH]c(=O)[nH]2)c1C 95460354 RSEGHHRBYPXONP-UHFFFAOYSA-N 218.260 1.327 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)C[C@H]1F 606301392 SBWZFGAKGSRORE-XLPZGREQSA-N 247.266 1.712 0 40 BDAB CC[C@@H](C(=O)O)N1CCc2ccccc2C1 35232361 VIEAODYYBREENK-LBPRGKRZSA-N 219.284 1.908 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1cc(C)ccc1F 12976279 TXBDXUQTOYETQM-MRVPVSSYSA-N 238.262 1.597 0 40 BDAB CO[C@H](CNC(=O)C1CCC1)c1ccco1 206856523 QQLYBINTKAXEDT-LLVKDONJSA-N 223.272 1.883 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CCC[C@]1(F)CNC2 167152395 STJOMMKSWSVGSX-NWDGAFQWSA-N 244.310 1.745 0 40 BDAB CNC(=O)NCCc1c[nH]c2ccccc12 1645259 NQCSLFFSTSOWRP-UHFFFAOYSA-N 217.272 1.639 0 40 BDAB Cc1nc(Br)n(C(C)C)n1 1772715309 UCPKOQZCZWJFKU-UHFFFAOYSA-N 204.071 1.930 0 40 BDAB Cc1occc1C(=O)N1CCCC[C@@H]1C(=O)O 22143633 BEGSDUDKWCWBQG-SNVBAGLBSA-N 237.255 1.667 0 40 BDAB Oc1c2c(nn1-c1ccc(F)cc1)COC2 258461383 MFYFELMMXPSVDL-UHFFFAOYSA-N 220.203 1.747 0 40 BDAB Cc1nccn1CN1C(=O)c2ccccc2C1=O 78498112 MPIFGYFSROSOIU-UHFFFAOYSA-N 241.250 1.445 0 40 BDAB O=c1cc2c(n[nH]1)Nc1ccccc1N2 9244708 AFSBMVXYRCPFNX-UHFFFAOYSA-N 200.201 1.571 0 40 BDAB COc1cccc([C@@H](O)c2nccn2C)c1 170012 SIJYPMKLYFLZIC-LLVKDONJSA-N 218.256 1.510 0 40 BDAB O=C(O)/C=C/c1ccccc1-n1cccn1 20527200 JGBSTCIQXRSQLQ-VOTSOKGWSA-N 214.224 1.970 0 40 BDAB in-vitro Cc1cc(N2C[C@@H](C(=O)O)CC2=O)ccc1F 61097768 UTSIKWMYNNYFSX-QMMMGPOBSA-N 237.230 1.572 0 40 BDAB CC(=O)NC[C@H](c1c(F)cccc1F)N(C)C 78734882 AJAJKEVAEXCVLQ-LLVKDONJSA-N 242.269 1.704 0 40 BDAB CCCOC(=O)CCCC(=O)N(CC)CC 1687930 GXNKTYKMAVSEIN-UHFFFAOYSA-N 229.320 1.978 0 40 BDAB Cc1c(NC(=O)OCc2ccccc2)no[n+]1[O-] 1761225 XOLKTOVNMYHMDP-UHFFFAOYSA-N 249.226 1.365 0 40 BDAB CNc1nc(Cl)nc(NC(C)C)n1 2033087 KLJYRZOFJHYOCO-UHFFFAOYSA-N 201.661 1.387 0 40 BDAB O=C(CN1CCCC1)Nc1cccc(C(=O)O)c1 22688412 ZXDULTRXPQLUDO-UHFFFAOYSA-N 248.282 1.419 0 40 BDAB COc1cccc(CNCc2ccn(C)n2)c1 2536092 CDUKSXVOROXGGC-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB CCNC(=O)c1cc(Br)cnc1N 50697582 DVUNTTTUSOTLFW-UHFFFAOYSA-N 244.092 1.176 0 40 BDAB CCOC(=O)[C@H](Cc1ccccc1)NC1CC1 37514452 ZMLDODCNNHRGSX-ZDUSSCGKSA-N 233.311 1.913 0 40 BDAB CCOC1CCN(c2nc(N)cs2)CC1 103694633 DWCKZLDTWMVSOZ-UHFFFAOYSA-N 227.333 1.731 0 40 BDAB Cc1nonc1COc1ccc(C=O)cc1 23993777 NAHHZBNXTMGRDW-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB C[C@@H](CO)NC(=O)c1cc2c(s1)CCC2 35205095 IFZBPSNNDYIMSG-ZETCQYMHSA-N 225.313 1.347 0 40 BDAB O=c1cc(-c2ccccn2)[nH]c(=S)[nH]1 26420758 PWEALKNKEMNPTI-UHFFFAOYSA-N 205.242 1.494 0 40 BDAB CCS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 57464769 DOWKCHLVJKJWBO-KXUCPTDWSA-N 219.350 1.750 0 40 BDAB COC(=O)c1coc2c1NC(=O)CCC2 72319850 MPVXNDOJMBNNMX-UHFFFAOYSA-N 209.201 1.341 0 40 BDAB CCOc1ccc2c(c1)CN([C@@H](C)C(N)=O)CC2 58178006 RKSONJMLVSRQFH-JTQLQIEISA-N 248.326 1.317 0 40 BDAB COc1cccc([C@H]2CCCN2CC(N)=O)c1 10225765 QDGJOJKHNUCVMO-GFCCVEGCSA-N 234.299 1.317 0 40 BDAB CCC(=O)[C@@]12[C@@H](C(=O)[C@H]3O[C@@H]31)[C@H]1C=C[C@H]2C1 100716703 AQVFGRJXNKXYLX-JFGIDFHDSA-N 218.252 1.124 0 40 BDAB CN(CN1C(=O)CCC1=O)C1CCCCC1 59498492 DVVYNXWJMSGHRO-UHFFFAOYSA-N 224.304 1.357 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccc2c(c1)CCC2 53697912 PFMYQDKGPKTOQU-VIFPVBQESA-N 239.340 1.786 0 40 BDAB CCOC(=O)c1cccc(N2C(=O)CCC2=O)c1 113869253 UHACSYVJFOCDDA-UHFFFAOYSA-N 247.250 1.517 0 40 BDAB c1cc2c(c(N3CCNCC3)c1)CCN2 62522982 CZRGQQQYBVFZHL-UHFFFAOYSA-N 203.289 1.064 0 40 BDAB C[S@@](=O)c1nnc(C(F)(F)F)s1 38351031 XZYSURGMSJMTBJ-LBPRGKRZSA-N 216.209 1.294 0 40 BDAB CNCc1ccc(OC)c(OC)c1OC 3886959 UKXJEMBFGQCTOB-UHFFFAOYSA-N 211.261 1.432 0 40 BDAB in-vitro COC(=O)c1ccnn(-c2ccccc2)c1=O 4090454 ISTBZBRHLHTBQR-UHFFFAOYSA-N 230.223 1.019 0 40 BDAB CC(C)CNS(=O)(=O)N1CCC[C@H](C)C1 65493696 CVRSEMRCZNPUAX-JTQLQIEISA-N 234.365 1.209 0 40 BDAB CC[C@@H](C)N(C)CCNC(=O)[C@@H](C)SC 66125550 IVXSZLGTZKQMEC-NXEZZACHSA-N 232.393 1.584 0 40 BDAB c1ccc(-c2nc(CN3CCNCC3)co2)cc1 19765459 IWWAIPJRFXQPQM-UHFFFAOYSA-N 243.310 1.747 0 40 BDAB in-vitro O=C(O)[C@@H]1CC(=O)N(CC2CCCCC2)C1 15015335 IMKQUGUDMBOQPK-SNVBAGLBSA-N 225.288 1.500 0 40 BDAB Cc1cnc(C(=O)Nc2ncccc2O)cn1 21901771 BLVRVCFFGDUBNZ-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB CCc1nn(-c2nc(C)cc(C)n2)c(N)c1C 26512335 GTHWXOMTTNYVPE-UHFFFAOYSA-N 231.303 1.732 0 40 BDAB CCCOc1cccn(C[C@H](C)C(=O)O)c1=O 83883293 OLZRFBHAEXYPHK-VIFPVBQESA-N 239.271 1.358 0 40 BDAB CN1C(=O)S/C(=C/c2cccnc2)C1=O 8654460 KYABXUKESWXWIT-VMPITWQZSA-N 220.253 1.748 0 40 BDAB CN1C[C@H](Nc2nc3ccccc3o2)CCC1=O 84089064 IAEBKLTZVNQXLK-SECBINFHSA-N 245.282 1.861 0 40 BDAB C[C@@H]1CN(c2ccc(C(=O)O)cn2)C[C@@H](C)O1 20283768 ZABGXMCXGREUAJ-RKDXNWHRSA-N 236.271 1.393 0 40 BDAB Cc1ccc(CN2CC[C@@H](C(N)=O)C2)cc1C 97032518 HJSHWGNPOAAQTM-CYBMUJFWSA-N 232.327 1.611 0 40 BDAB CO[C@H](CNC(=O)c1cnccn1)C(C)(C)C 73218896 FATZSHBCYAQAHP-SNVBAGLBSA-N 237.303 1.268 0 40 BDAB N[C@H](CCC(=O)c1ccccc1)C(=O)O 98209833 POKWVXDYJUTZMF-SECBINFHSA-N 207.229 1.061 0 40 BDAB in-vitro Fc1cc(F)c(CN2CCNCC2)cc1F 67799172 QXWKJJROQOEMCC-UHFFFAOYSA-N 230.233 1.509 0 40 BDAB COc1ccc2c(c1)OCC[C@@]21CCN1 306145865 UBVVHPXLTLUZBX-LBPRGKRZSA-N 205.257 1.666 0 40 BDAB N[C@H](c1ccc(F)cc1)c1ncccn1 37467219 KVPLHSMBRBBVIT-SNVBAGLBSA-N 203.220 1.664 0 40 BDAB O=C(O)Cc1n[nH]c2cc(Cl)ccc12 35569845 PSEDUPQQLIMVBQ-UHFFFAOYSA-N 210.620 1.843 0 40 BDAB CC(C)(C)c1noc([C@H]2C[C@@H](F)CN2)n1 409424921 ZKZJPZRTGSKSRD-RNFRBKRXSA-N 213.256 1.740 0 40 BDAB CCCn1nc(C(=O)OCC)cc1C(=O)O 408717586 JEZKLHVOFGNHND-UHFFFAOYSA-N 226.232 1.168 0 40 BDAB Cc1cc([C@H]2CCCN2C=O)cnc1N(C)C 72218608 WTHHWSCVNBTQRR-GFCCVEGCSA-N 233.315 1.749 0 40 BDAB COCCN1CCCC[C@@H]1c1cc(CO)[nH]n1 72357033 GYHAJAGJULFHSW-GFCCVEGCSA-N 239.319 1.075 0 40 BDAB CCOC(=O)[C@H](N)[C@](C)(CC)N1CCCC1 72210577 BJAFAAUYHPMRIT-JQWIXIFHSA-N 228.336 1.141 0 40 BDAB O=C(O)c1cccc(-c2cn3c(n2)CCCC3)n1 75917381 NTOBOPKGYAOIGP-UHFFFAOYSA-N 243.266 1.980 0 40 BDAB Cc1cc(C(F)(F)F)cc(=O)n1CC(=O)O 72220781 NOUGDTSSHXWPEA-UHFFFAOYSA-N 235.161 1.260 0 40 BDAB CCN(CC)CCNC(=O)c1ccccc1F 37485818 WTEAVYZVXFQMKL-UHFFFAOYSA-N 238.306 1.897 0 40 BDAB Cc1nc(OCC2CC2)c(C(=O)O)s1 218282427 ZYYZOTHHEQKVKX-UHFFFAOYSA-N 213.258 1.939 0 40 BDAB CN(C)[C@H]1CS(=O)(=O)[C@@H]1c1ccccc1 31760561 KANGALXCWZESAK-WDEREUQCSA-N 225.313 1.086 0 40 BDAB O=C(O)C1(Cc2cccnc2)CCOCC1 77010629 ODVSGXBKROKKOJ-UHFFFAOYSA-N 221.256 1.506 0 40 BDAB O=C(O)c1cc(OCc2ccccc2)[nH]n1 72209345 DIGRPQYPSPPNTD-UHFFFAOYSA-N 218.212 1.687 0 40 BDAB CCOC(=O)c1nnc(SC)nc1Cl 35803775 WXJHHRMJGBPYEG-UHFFFAOYSA-N 233.680 1.424 0 40 BDAB CCCC(=O)N1CCC[C@@H]1c1cnccn1 72361201 FDSQRSFGXUVIRT-LLVKDONJSA-N 219.288 1.940 0 40 BDAB N[C@H]1CCCN(c2cnc3ccccc3n2)CC1 72158647 NDFDCELFUUXPPK-NSHDSACASA-N 242.326 1.947 0 40 BDAB Cn1cncc1C1CCN(c2ncccn2)CC1 72357228 QFTGIZBDGBMPGG-UHFFFAOYSA-N 243.314 1.594 0 40 BDAB Cc1ccc(C)c(-n2nc(C(=O)O)cc2O)c1 42411246 ISFRKPQWWXHPOR-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB C[C@@H](O)CN(C)c1cnc2ccccc2n1 49776543 DVAMDQDRFYSUMH-SECBINFHSA-N 217.272 1.447 0 40 BDAB Clc1cc(OC[C@H]2CCCO2)ncn1 48630975 MJWYJYUMCKOVCW-SSDOTTSWSA-N 214.652 1.688 0 40 BDAB O=C(O)c1cncc(OCC(F)(F)F)c1 82644106 IFYKZWVWVAYVQT-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB Cc1nnc(CSCCn2cccn2)o1 195538909 MIPOQHFGXZKYGX-UHFFFAOYSA-N 224.289 1.508 0 40 BDAB c1csc(CNCCn2cncn2)c1 49948377 RQVIRGQQYNXSRD-UHFFFAOYSA-N 208.290 1.129 0 40 BDAB COC(C)(C)C(=O)CC(=O)C(F)(F)F 196271657 UXWKNWMVARTZSN-UHFFFAOYSA-N 212.167 1.502 0 40 BDAB COCC[C@@H](C)N[C@@H]1CCCC[C@@H]1C(N)=O 195566507 PAQIWKVEZIUIDW-OUAUKWLOSA-N 228.336 1.045 0 40 BDAB Cn1nc(OCCCF)c2cc(N)ccc21 225771369 RIERFIPMMACHTP-UHFFFAOYSA-N 223.251 1.894 0 40 BDAB CCCc1c(O)cc([C@@H](C)NN)cc1O 199536193 WTAMANAYQMEFLM-SSDOTTSWSA-N 210.277 1.575 0 40 BDAB CC(=O)Nc1ccc(O[C@H]2CCNC2)cc1 42782851 OIOOKKMGWVYERE-LBPRGKRZSA-N 220.272 1.386 0 40 BDAB CCNC(=O)c1snnc1-c1ccccc1 225758265 MNQXGUDXLHNNMC-UHFFFAOYSA-N 233.296 1.955 0 40 BDAB O=C(NC[C@H]1CC12CC2)N1CCC[C@H]1CF 335271915 XORYZBINSDJGKX-ZJUUUORDSA-N 226.295 1.930 0 40 BDAB Cc1cccc(CN2CC[C@@H]3NC(=O)CC[C@@H]32)c1 96186191 WHIREDCXKRHTAY-KBPBESRZSA-N 244.338 1.848 0 40 BDAB O[C@@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]2C[C@H]1F 96261802 BYEXOWWLXPPDJB-REWJHTLYSA-N 235.302 1.837 0 40 BDAB CN(CCN)c1nccc2ccc(F)cc12 334996528 BRCBIPXOIHFPHF-UHFFFAOYSA-N 219.263 1.769 0 40 BDAB COc1cccc2c1O[C@@H](C)C(C(=O)O)=C2 95470835 VDHSVSWDZHWJAP-ZETCQYMHSA-N 220.224 1.944 0 40 BDAB CCOc1cccc2c1OC[C@@H](C(=O)N(C)C)C2 95389666 WPTNZAMXLYHKJS-NSHDSACASA-N 249.310 1.725 0 40 BDAB CC(C)n1ncc(C(=O)O)c1OCC1CC1 95096614 XWKJKLFEPGFKLR-UHFFFAOYSA-N 224.260 1.951 0 40 BDAB CCN1CCC[C@@H]1c1n[nH]c2c1[C@@H](N)CCC2 96515795 KKBBBUBRGOOPKF-GXSJLCMTSA-N 234.347 1.903 0 40 BDAB O=C(Nc1cccc(CO)c1)C1=CCCCO1 95447700 QCJNPJYHNJHFRF-UHFFFAOYSA-N 233.267 1.812 0 40 BDAB C[C@@]1(C(=O)O)O[C@@H]1c1ccc2c(c1)OCO2 575631019 HZXMIVDAWKVPKJ-MWLCHTKSSA-N 222.196 1.330 0 40 BDAB in-vitro COC(=O)[C@@H](C)N(Cc1cc(C)on1)C1CC1 69587019 CFQZAEZWGKSMHD-SECBINFHSA-N 238.287 1.509 0 40 BDAB Cc1noc(NC(=O)Cc2c(C)noc2C)n1 42702961 OFGCAYJSPVQEOB-UHFFFAOYSA-N 236.231 1.164 0 40 BDAB COC(=O)Cc1ncnc2cccc(F)c12 888084669 XELFORBGZXAHEO-UHFFFAOYSA-N 220.203 1.484 0 40 BDAB O=c1c2c(F)ccc(O)c2cnn1C1CC1 899353255 LCOIOASVWPEVMN-UHFFFAOYSA-N 220.203 1.576 0 40 BDAB CC(C)C[C@H](CN)CC(=O)OC[C@H]1CCOC1 88273548 KCPNATFHWIZSBD-RYUDHWBXSA-N 243.347 1.577 0 40 BDAB NNc1ccc(C(F)(F)C(F)(F)F)nn1 91252255 FTWXCPBPMXPTTK-UHFFFAOYSA-N 228.124 1.416 0 40 BDAB COC(=O)c1cc(Cl)ncc1NC(C)=O 98179539 VDXHQWDEGXLXQX-UHFFFAOYSA-N 228.635 1.480 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CNC[C@H]1C2 100771712 QRRODJVINUPBBD-IVZWLZJFSA-N 226.320 1.509 0 40 BDAB NC(=O)[C@@H]1CCC[C@@H]1Nc1ncc(Cl)cn1 96472288 ZSJLFWZFRORYLW-SFYZADRCSA-N 240.694 1.196 0 40 BDAB COc1ccc(CC[C@H](C)N)cc1OC 9280628 GKVCAXLHDBMIPO-VIFPVBQESA-N 209.289 1.984 0 40 BDAB O=C(O)[C@H]1CC1(Br)Br 5085451 ZZQWHIVRLNQEDZ-UWTATZPHSA-N 243.882 1.577 0 40 BDAB COc1ccc(/C=C/C(=O)O)c(O)c1OC 2504993 BFYCMQNZMBSHKP-GQCTYLIASA-N 224.212 1.507 0 40 BDAB O=C(O)C[C@H]1C(=O)Nc2ccc(Cl)cc21 100152227 KCRLPVUNGCRWTF-SSDOTTSWSA-N 225.631 1.850 0 40 BDAB in-vitro CCOc1cc(N2CC[C@H](C)[C@H](O)C2)ncn1 128996150 JFNFXMREXXRLTK-VHSXEESVSA-N 237.303 1.082 0 40 BDAB O=C(c1ccccn1)N1CCN2CCC[C@@H]2C1 27932681 PFTZSAUFJAHELL-LLVKDONJSA-N 231.299 1.002 0 40 BDAB CC(C)[C@H]1CN(Cc2cnn(C)c2)CCO1 95465899 BDKRFFYBFPSCKT-GFCCVEGCSA-N 223.320 1.277 0 40 BDAB COCCNC(=O)CCn1ncc2ccccc21 40768963 OMKHTBPQJNQGHY-UHFFFAOYSA-N 247.298 1.189 0 40 BDAB Cc1cc(NC(=O)c2ccc(F)cn2)no1 181853780 DDUPDIUZEMLYLO-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB COc1ccccc1[C@H]1C[C@H]2CC[C@@H](N2)[C@H]1O 248266467 ZIUHFKNTAABPLR-LHMODEAPSA-N 233.311 1.664 0 40 BDAB c1ccc(-n2cc(CN3CCOCC3)cn2)cc1 40477860 YZQQMBJWGRYTFQ-UHFFFAOYSA-N 243.310 1.705 0 40 BDAB CCOC(=O)c1cc(-c2cccnc2)no1 266306 BLEYMADHWSRXCF-UHFFFAOYSA-N 218.212 1.913 0 40 BDAB CCOC(=O)Cc1nnc(-c2ccccc2)o1 78739 YKJVDQWRCAHJGQ-UHFFFAOYSA-N 232.239 1.842 0 40 BDAB COc1ccccc1O[C@@H]1CCCNC1 12359888 QWVSMVKBNRCNFJ-SNVBAGLBSA-N 207.273 1.826 0 40 BDAB in-vitro O=C(O)c1ccc(OCC(F)(F)F)nn1 37461747 KSZRBRNXHFNPAW-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB in-vitro CC[C@@]1(c2ccccc2)SCC(=O)NC1=O 1561559 IJCATHLRDWDKAS-LBPRGKRZSA-N 235.308 1.682 0 40 BDAB in-man N[C@@H]1C(=O)Nc2c1ccc(Cl)c2Cl 42063044 VYGMENDYHGYLGS-LURJTMIESA-N 217.055 1.945 0 40 BDAB in-vitro C[C@@H](CC(=O)O)NC(=O)C1CCCCCC1 53713450 UGRRGOHTTZVEKN-VIFPVBQESA-N 227.304 1.936 0 40 BDAB O=C(CC1CCCCC1)NCCNC1CC1 54265966 LIQARAYJJVOREQ-UHFFFAOYSA-N 224.348 1.825 0 40 BDAB COc1ccc(CNC(=O)C2CCCC2)cn1 12540382 ZTHADPMTGSBLRZ-UHFFFAOYSA-N 234.299 1.897 0 40 BDAB CN1[C@H]2CC[C@H]1CC(NCc1ccccn1)C2 102464657 XUHJBQSEWUKEAD-KBPBESRZSA-N 231.343 1.796 0 40 BDAB CCOC(=O)[C@H](C)Sc1snnc1C 1385567 RXGJACVLEUVBHT-LURJTMIESA-N 232.330 1.890 0 40 BDAB C[C@H](CNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)O 106897522 PEOGYHFVSGKWTF-XFWSIPNHSA-N 225.288 1.260 0 40 BDAB COC(=O)CCc1c(C)nc2cc(O)nn2c1C 57603951 GKLYDABOHFGHIZ-UHFFFAOYSA-N 249.270 1.157 0 40 BDAB O=Cc1c(F)cccc1N1CCOCC1 35605923 LKGUIUDMAGVHOX-UHFFFAOYSA-N 209.220 1.475 0 40 BDAB in-vitro COc1ccc(N)cc1C(=O)NC(C)(C)C 20156000 VAWKVOQUIDIOEO-UHFFFAOYSA-N 222.288 1.806 0 40 BDAB CC(C)N1C[C@H](C(=O)Nc2cccnc2)CC1=O 48310628 XXPXZALVMCVBKZ-SNVBAGLBSA-N 247.298 1.277 0 40 BDAB CN(CCc1ccncc1)CCN1CCCC1=O 71903183 QFEMHRLTSYANIF-UHFFFAOYSA-N 247.342 1.178 0 40 BDAB COc1ccc(N2CCC(=O)NC2=O)c(C)c1 94204342 VMXZTVDHNNLRKH-UHFFFAOYSA-N 234.255 1.450 0 40 BDAB COc1ccc(C(=O)N2CCC2)c(F)c1 12978543 BHRQRKBQSMICKD-UHFFFAOYSA-N 209.220 1.680 0 40 BDAB CC(C)NC(=O)CN1CCCCCCC1 48617118 TWCHWHCCFCYXPH-UHFFFAOYSA-N 212.337 1.777 0 40 BDAB CCOC(=O)c1ccc(O[C@H]2CCNC2)cc1 38580847 QFGHAYOAHABDHO-LBPRGKRZSA-N 235.283 1.604 0 40 BDAB in-vitro CCCOCc1nc2ccsc2c(=O)[nH]1 49068578 AAYMAVWQHZZJIU-UHFFFAOYSA-N 224.285 1.911 0 40 BDAB CCCCCNC(=O)NCc1ncoc1C 92760105 WRIDQHSOMPQYMB-UHFFFAOYSA-N 225.292 1.972 0 40 BDAB NC[C@@H](c1ccc2c(c1)OCO2)N1CCCC1 39174832 DVKWIWXLYIWZOT-NSHDSACASA-N 234.299 1.511 0 40 BDAB COCc1cc(C)nc2sc(N)c(N)c12 4343067 LWUHESJESOMEJZ-UHFFFAOYSA-N 223.301 1.916 0 40 BDAB CC(=O)c1ccc(N2CCOCC2)nc1 14007263 OFDRYHNFFIICNW-UHFFFAOYSA-N 206.245 1.121 0 40 BDAB CCc1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1 9157527 DNBXBTQVCZMHGC-LLVKDONJSA-N 232.283 1.418 0 40 BDAB O=C1C[C@@H](c2cccs2)c2cn[nH]c2N1 15081883 WHIFYLJBLUMCKY-ZCFIWIBFSA-N 219.269 1.945 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C(CCO)[C@H]2C1 307398219 SSIJALKTEBLKKA-NXEZZACHSA-N 227.304 1.482 0 40 BDAB Cc1cccc(NC(=O)c2ncccn2)n1 62021838 SXUAAGKJMPUSLW-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB N[C@H]1CC[C@H](C(=O)N2Cc3ccccc3C2)C1 91546465 BUANGQNRIZHFLG-GWCFXTLKSA-N 230.311 1.656 0 40 BDAB Cc1conc1C(=O)N1CCCC[C@@H]1C(=O)O 82242704 UBFCDGWNQWXGPS-MRVPVSSYSA-N 238.243 1.062 0 40 BDAB CN1CCN(c2c(N)cccc2F)CC1 67800744 ZBUGWIFLFKJZNJ-UHFFFAOYSA-N 209.268 1.160 0 40 BDAB C[C@H]1CC[C@@H](N)CN1C(=O)OC(C)(C)C 84237593 ZKBBQGSSDAJNKG-DTWKUNHWSA-N 214.309 1.733 0 40 BDAB CCOC(CN1CCc2[nH]ncc2C1)OCC 97161680 FXLDNKSYVWBIMG-UHFFFAOYSA-N 239.319 1.167 0 40 BDAB Cc1cc(I)nn1C 72339564 HTGYBABURKWGBS-UHFFFAOYSA-N 222.029 1.333 0 40 BDAB in-vitro O=C1OC[C@H]2[C@H](NCc3ccccc3)CCCN12 97757497 JXMGZQLHAJPGBK-OLZOCXBDSA-N 246.310 1.759 0 40 BDAB in-vitro CCSCCN1C(=O)N[C@@H](CC(C)C)C1=O 95454296 ORKMTFHUBZNZKD-VIFPVBQESA-N 244.360 1.706 0 40 BDAB O=c1ccc(-c2noc(-c3ccoc3)n2)c[nH]1 75505290 UKZBHDQRJNCJRX-UHFFFAOYSA-N 229.195 1.685 0 40 BDAB CCOCCN1CCN(C(C)C)CC1 75602068 PIWDYMXVHPOXOP-UHFFFAOYSA-N 200.326 1.049 0 40 BDAB NC(=O)c1cncc(-c2ccc3c(c2)OCO3)c1 32597928 FCPWVSHXOIROGF-UHFFFAOYSA-N 242.234 1.576 0 40 BDAB CCOC(=O)Cn1ncc2cc(C)cnc21 35655632 AYLZTCJBGBSYTG-UHFFFAOYSA-N 219.244 1.303 0 40 BDAB CCCOCCOCCOCCOC 34764844 SSBQRKUTFSLSCP-UHFFFAOYSA-N 206.282 1.093 0 40 BDAB COCCN1CCCC[C@@H]1c1csc(N)n1 72367909 ZGKRCALNLNWBGL-SNVBAGLBSA-N 241.360 1.899 0 40 BDAB CCn1cnc2c1CCNC21CCOCC1 1554692710 KFFSJAASDRGCKS-UHFFFAOYSA-N 221.304 1.054 0 40 BDAB COCc1cc(OC)c2c(c1OC)OCO2 34929128 AAHNMSHCDIDGEN-UHFFFAOYSA-N 226.228 1.579 0 40 BDAB Cc1cc(C(=O)O)cc2c1NC(=O)CC2 38251942 VQCQNXNGGMKSES-UHFFFAOYSA-N 205.213 1.578 0 40 BDAB COc1ccnc(N)c1Br 71256017 HLIMZRCCILEHET-UHFFFAOYSA-N 203.039 1.435 0 40 BDAB Cn1nc2cccc(Br)c2n1 216589245 ADWFWIXOZNYYTN-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB CNc1cc([C@H]2CCCCN2C(C)=O)nc(C)n1 72187756 XYAQMPIWPFWNJM-GFCCVEGCSA-N 248.330 1.900 0 40 BDAB CC(C)N(CCN)[C@H](C)c1cnccn1 79422334 LTPCDOIJYWPWSZ-SNVBAGLBSA-N 208.309 1.207 0 40 BDAB NCCN(Cc1ccc(F)cc1)C1CC1 32012032 UYUCBMCZFQTOBJ-UHFFFAOYSA-N 208.280 1.749 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@H]1c1ccnc(N)n1 72187574 YZYJLPOMJQLPEU-JTQLQIEISA-N 248.330 1.768 0 40 BDAB COCc1nc(O)cc([C@@H]2CCCN2C)n1 72209947 WSELIIAPSQNLNG-VIFPVBQESA-N 223.276 1.095 0 40 BDAB COc1ccc(OC)c2c(=O)[nH]ccc12 71482377 NALGINJOQGIBRT-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB CN(Cc1ncnn1C)C(=O)OC(C)(C)C 74980052 JPXSMBLRWYEJPO-UHFFFAOYSA-N 226.280 1.182 0 40 BDAB Cn1cnnc1[C@@H]1CCN(CC2CC2)C1 72361365 DUQQRQIJDDEBFD-SNVBAGLBSA-N 206.293 1.014 0 40 BDAB NC(=O)CCc1nc(-c2cccc(F)c2)no1 225798208 AWNOXXPDWWQFRA-UHFFFAOYSA-N 235.218 1.294 0 40 BDAB CC(C)[C@H](NC(=O)c1cccc(N)c1)C(=O)O 40471365 IUTLDGSGUAWGDV-JTQLQIEISA-N 236.271 1.108 0 40 BDAB CC(C)c1nnc(N(C)C[C@H](C)O)s1 195575096 URBUQVKCWDONTP-ZETCQYMHSA-N 215.322 1.479 0 40 BDAB CCNc1ncncc1I 85462627 YJJNVLWQRYUAKD-UHFFFAOYSA-N 249.055 1.513 0 40 BDAB COc1cc(Br)cc(CCN)c1 84509350 SVHXNUJVCRLXGF-UHFFFAOYSA-N 230.105 1.959 0 40 BDAB CN(C)Cc1cnc2n1CCN(CC1CC1)CC2 96196816 IFGNWEIUEKYSQS-UHFFFAOYSA-N 248.374 1.213 0 40 BDAB COC(=O)c1cnc2[nH]cc(C=O)c2c1 95919954 NFAZCXCALPGDRT-UHFFFAOYSA-N 204.185 1.162 0 40 BDAB CC(C)CN1C(=O)[C@@]2(CCNC2)c2ccccc21 96244817 ZTYFYPYYTNINAI-OAHLLOKOSA-N 244.338 1.920 0 40 BDAB CC(C)(C)OC(=O)NCCc1nnc(N)s1 96319612 FOYVVNKZGNDZRK-UHFFFAOYSA-N 244.320 1.188 0 40 BDAB NC[C@@](O)(c1ccco1)c1cccs1 84476350 BWHJCTJGPLVAQS-SNVBAGLBSA-N 209.270 1.536 0 40 BDAB Fc1cccc(C[C@@H]2CNCCOC2)c1 257266961 MFIPLAZAXSURMD-LLVKDONJSA-N 209.264 1.604 0 40 BDAB COC(=O)c1cc(OC)c2c(cnn2C)c1 261182427 FTWFVRBYFICJJD-UHFFFAOYSA-N 220.228 1.369 0 40 BDAB O=C(COc1cccc(F)c1)N1CCCC1 32942959 QDIUCNKNQBXLHT-UHFFFAOYSA-N 223.247 1.827 0 40 BDAB O=C(NC1CSC1)C1CC2(C1)CC2(F)F 880726817 YUSOKUYKPSHGNX-UHFFFAOYSA-N 233.283 1.653 0 40 BDAB COc1cc(C(=O)N[C@@H]2CCC[C@H]2F)ccn1 1776001931 TUQSVQHREWFFCA-NXEZZACHSA-N 238.262 1.711 0 40 BDAB O=C(O)[C@@H](Cc1ccc(F)cc1)N1CCCC1 41278249 QUFHXHKTYRYUMR-GFCCVEGCSA-N 237.274 1.917 0 40 BDAB CCCCNC(=O)N1CCCN(CCC)CC1 69971725 VRTMIUZJJIBLHM-UHFFFAOYSA-N 241.379 1.914 0 40 BDAB CCOC(=O)[C@]1(F)C[C@H]2CCCN2C(=O)O1 217455394 NAPPSIHVTUXEGW-XCBNKYQSSA-N 231.223 1.220 0 40 BDAB in-vitro CN[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1 114794016 BEOGGGHUTLFKGS-DTWKUNHWSA-N 214.309 1.604 0 40 BDAB O=C(O)/C=C(/Sc1ccc(O)cc1)C(=O)O 4276931 LWHTZDZFUAEPCB-VMPITWQZSA-N 240.236 1.537 0 40 BDAB CCC[C@H](C)[C@]1(CC)C(=O)NC(=O)N=C1N 13805860 CLQPRFRZKLHZSC-CPCISQLKSA-N 225.292 1.426 0 40 BDAB in-vitro Cn1nc2c(c1CO[C@@H]1CCOC1)CCC2 1849855639 ZAFQAAYYRGULSB-SECBINFHSA-N 222.288 1.214 0 40 BDAB CCC(=O)c1ccc2c(c1)CC(=O)N2C 32810337 YIUISFOZTAJNTQ-UHFFFAOYSA-N 203.241 1.798 0 40 BDAB in-vitro Cc1cc(O)ccc1C(=O)CCC(=O)O 5540298 KRGPSGGDYNPYQW-UHFFFAOYSA-N 208.213 1.748 0 40 BDAB CCn1cc2c(C)cc(N3CCNCC3)nc2n1 12398910 UYLQONKBNBUEBU-UHFFFAOYSA-N 245.330 1.169 0 40 BDAB Cn1ccc(NC(=O)[C@H]2CC=CCC2)n1 14899560 LDGSKDRWMHELIN-VIFPVBQESA-N 205.261 1.715 0 40 BDAB O=c1[nH]cnc2c1ncn2CCc1ccccc1 17005188 OLVVTFHJEZZWQA-UHFFFAOYSA-N 240.266 1.362 0 40 BDAB O=C(CO)c1ccccc1C(F)(F)F 168172559 FRWPYHVNSBLFGX-UHFFFAOYSA-N 204.147 1.880 0 40 BDAB Cc1nc2cccc(Cl)n2c1C(=O)O 2569630 KGGHLBBFRZSXPG-UHFFFAOYSA-N 210.620 1.994 0 40 BDAB in-vitro COc1ccc(Cl)cc1-c1n[nH]c(N)n1 9879592 NHVDGCWHEBWAPU-UHFFFAOYSA-N 224.651 1.716 0 40 BDAB CCc1ccccc1Oc1ccc2nnnn2n1 12937108 KUCLMAIQUCWKNL-UHFFFAOYSA-N 241.254 1.874 0 40 BDAB C[C@H]1CCC[C@H](C)N1CCS(C)(=O)=O 1662147 QDDWZQDPYLIPRD-UWVGGRQHSA-N 219.350 1.294 0 40 BDAB CC(C)CCC(=O)N1CCCN(C)CC1 33028567 PETAXMHVBQVPEL-UHFFFAOYSA-N 212.337 1.587 0 40 BDAB CCn1cc(CN2CCC[C@H](CO)C2)c(C)n1 13568218 PNEFHKBZMBIJTF-LBPRGKRZSA-N 237.347 1.416 0 40 BDAB NC[C@@H]1[C@@H]2CN(Cc3ccccc3F)C[C@@H]21 253614663 BPTZIVDEXNNJCR-ZSBIGDGJSA-N 220.291 1.462 0 40 BDAB O=C1N[C@H](CCF)C(=O)N1c1ccsc1 649515884 HBIKLJFVUZFSQI-SSDOTTSWSA-N 228.248 1.533 0 40 BDAB Oc1ccc(-c2nnc3n2CCCC3)cc1 20368402 UZAWKGWTZYUVPR-UHFFFAOYSA-N 215.256 1.987 0 40 BDAB COc1cccc(OC)c1/C=C/C(N)=O 574288 PELBLBBJBSLNBP-VOTSOKGWSA-N 207.229 1.202 0 40 BDAB CC(=O)Cc1cc2ccccc2oc1=O 517249 DKBZNUVHFQBCPD-UHFFFAOYSA-N 202.209 1.925 0 40 BDAB biogenic CC(C)(C)c1csc(CN2CCNCC2)n1 20221721 JFJACYUTQSMDQE-UHFFFAOYSA-N 239.388 1.846 0 40 BDAB Cc1ccc(N2N=C[C@@H](C(=O)O)C2=O)c(C)c1 100489094 ONBBGDGACSZOOB-SECBINFHSA-N 232.239 1.337 0 40 BDAB CN(Cc1ccco1)C(=O)c1ccn(C)c(=O)c1 31459205 PMFKRIDKHMTRKW-UHFFFAOYSA-N 246.266 1.251 0 40 BDAB C[C@H](C(=O)N(C)c1ccccc1)S(C)(=O)=O 40527788 MMUYPJOOZAELFP-SECBINFHSA-N 241.312 1.083 0 40 BDAB O=C(Cc1ccccc1)NCc1ccccn1 341698 YJSICNKSIVITMJ-UHFFFAOYSA-N 226.279 1.941 0 40 BDAB CC(C)CN1C[C@H](C(=O)NC(C)(C)C)CC1=O 52411788 CWRKSEXIBDXYKV-SNVBAGLBSA-N 240.347 1.406 0 40 BDAB Cc1nn(Cc2ccc(F)cc2)c2[nH]nc(N)c12 21949182 FURFLWRJRYTWCE-UHFFFAOYSA-N 245.261 1.837 0 40 BDAB Cn1ccc(C(=O)NCc2ccccc2)n1 40666 DLCAPQBAMLRGIW-UHFFFAOYSA-N 215.256 1.350 0 40 BDAB NC(=O)C1CCN(C(=O)c2cccs2)CC1 198533 ORTPTDIRJMPCRI-UHFFFAOYSA-N 238.312 1.086 0 40 BDAB Nc1cc(N)cc(C(=O)Nc2ccccc2N)c1 327734 KROMJNZIFSQYTP-UHFFFAOYSA-N 242.282 1.686 0 40 BDAB CCCC(=O)OCN1C(=O)c2ccccc2C1=O 362600 YKVLXBXJYKXPIR-UHFFFAOYSA-N 247.250 1.583 0 40 BDAB ON1C(c2ccc[nH]2)N(O)[C@@H]2CCCC[C@@H]21 438005 QOACQVXVYGUGDI-ZACCUICWSA-N 223.276 1.721 0 40 BDAB CCC[C@]1(C)OC[C@@H](COC(C)=O)O1 1677875 VECLAGXGZKJGKV-NXEZZACHSA-N 202.250 1.481 0 40 BDAB COC(=O)c1nc2nccc(-c3ccco3)n2n1 12397253 YSTAVTZZGFQYSS-UHFFFAOYSA-N 244.210 1.171 0 40 BDAB C[C@H](Cc1ccccc1)NC1=NCCO1 1639243 NCVYXOYOFVEKCJ-SNVBAGLBSA-N 204.273 1.593 0 40 BDAB NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1 23132573 PGGROMGHWHXWJL-UHFFFAOYSA-N 246.310 1.802 0 40 BDAB CC(=O)c1ccc(OC(=O)N2CCOCC2)cc1 912236 QWAONTUEWKJISN-UHFFFAOYSA-N 249.266 1.720 0 40 BDAB CC(=O)N[C@H](C)c1nc(-c2ccccc2)no1 4998448 IUTNTHQKHGQXRZ-MRVPVSSYSA-N 231.255 1.934 0 40 BDAB CCCc1nnc(SCC(=O)OCC)o1 7605173 OFWMWVRMOPEDCZ-UHFFFAOYSA-N 230.289 1.677 0 40 BDAB C[C@H]1COCCN1C(=O)c1cc(Cl)c[nH]1 47508680 WGWYKKJHGAGPBQ-ZETCQYMHSA-N 228.679 1.529 0 40 BDAB Fc1cccnc1NCC1CCNCC1 54701028 QHSGTTROLUDMJD-UHFFFAOYSA-N 209.268 1.632 0 40 BDAB O=C1COCC(=O)N1c1ccc(F)c(Cl)c1 59474448 DRNKNRJNKCJAKK-UHFFFAOYSA-N 243.621 1.369 0 40 BDAB Cc1ccc(C(=O)NCC(C)(C)C(=O)O)s1 97018896 ZCRDOTBLEZJJMZ-UHFFFAOYSA-N 241.312 1.897 0 40 BDAB C[C@@H](NCCOCC1CC1)c1cnn(C)c1 97016858 DUHQZMSBYBFFNT-SNVBAGLBSA-N 223.320 1.497 0 40 BDAB Cc1cccc(NC(=S)NCCN(C)C)n1 9379041 BNSBYPNXJAFUAF-UHFFFAOYSA-N 238.360 1.238 0 40 BDAB Cc1nc(COc2ccccc2C(=O)O)no1 9791051 KASNVTNLGUQSDE-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB O=C1NC(=O)[C@H](c2ccccc2Cl)N1 1873024 ZGUGVTBDORBTHA-ZETCQYMHSA-N 210.620 1.221 0 40 BDAB c1ccc(-n2cnnc2[C@@H]2CCNC2)cc1 62132817 FCGARNDSTMKGHH-SNVBAGLBSA-N 214.272 1.344 0 40 BDAB CCOC(=O)c1ncn(-c2ccncc2)c1N 44589903 DWWXKVQYNTYHOB-UHFFFAOYSA-N 232.243 1.026 0 40 BDAB in-vitro Cc1ccnc(NC(=O)c2cc(C)n(C)n2)n1 27970983 JEIRVFBODCTWFV-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB Cc1nnc(CN2C[C@@H](C)C[C@H](C)C2)o1 48343663 CXMDNISBVQOHSM-IUCAKERBSA-N 209.293 1.856 0 40 BDAB Cc1cc(C)n(CCCCCC(=O)O)c(=O)n1 2461504 ZODXSHUBHBBWHV-UHFFFAOYSA-N 238.287 1.505 0 40 BDAB C1=C(c2ccccc2)Sc2nncn2NC1 45946520 FFFNHNMLPNCHMK-UHFFFAOYSA-N 230.296 1.968 0 40 BDAB Cc1nc(N)nc(SCC(=O)O)c1Cl 2569446 ZCWAUQWZBWHDJY-UHFFFAOYSA-N 233.680 1.197 0 40 BDAB O=C([C@H]1C[C@H]1c1ccccc1F)N1CCNCC1 38478377 CQIWZIIWZMWNKV-RYUDHWBXSA-N 248.301 1.361 0 40 BDAB Cc1cnc(C(=O)Nc2ncc(C)s2)cn1 13135251 NNSNQDOREQTORZ-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB c1ccc(CN2CC[C@@H](N3CCOCC3)C2)cc1 64034277 RWCVUCABYYOWJT-OAHLLOKOSA-N 246.354 1.593 0 40 BDAB CCCNC(=O)Nc1nnc(C2CC2)s1 4110340 YFOQHUQZHHVXHG-UHFFFAOYSA-N 226.305 1.947 0 40 BDAB O=C(O)CNC(=O)c1cc2ccccc2o1 19515874 RVHGZLBJHUREQW-UHFFFAOYSA-N 219.196 1.247 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1ccc(F)cc1F 71372442 MONNSOYJCUCULT-JTQLQIEISA-N 243.209 1.617 0 40 BDAB c1ccc(CCNc2ccc3nncn3n2)cc1 5068540 LVLIMPYYRIAXBX-UHFFFAOYSA-N 239.282 1.779 0 40 BDAB aggregator Cc1ccc(CNc2ccc3nnnn3n2)cc1 14068189 QGHFLNRKZVGGAE-UHFFFAOYSA-N 240.270 1.440 0 40 BDAB O=C1CCc2[nH]c(=O)n(C3CCCCC3)c(=O)c21 72115174 NNPFLBDSCLFQNM-UHFFFAOYSA-N 248.282 1.171 0 40 BDAB in-vitro O=C(Nc1ccccc1)c1ccc[nH]c1=O 9337580 XSCBGRZRDXWZGE-UHFFFAOYSA-N 214.224 1.627 0 40 BDAB Cc1c(C)n(Cc2ccco2)c2nc[nH]c(=O)c12 16264936 XFXUZWTWZCXWGR-UHFFFAOYSA-N 243.266 1.983 0 40 BDAB CCCn1c(=N)n(C[C@@H](C)O)c2ccccc21 19854838 AFMYZODMVMHWJR-SNVBAGLBSA-N 233.315 1.713 0 40 BDAB COC(=O)[C@H](N)c1c[nH]c2ccccc12 22061418 BFIGWERHCJBNBJ-SNVBAGLBSA-N 204.229 1.341 0 40 BDAB in-vitro CCc1noc(CSC2=NCCS2)n1 69415193 MEWAOBFIQUEWMR-UHFFFAOYSA-N 229.330 1.968 0 40 BDAB CC(C)CNC(=O)[C@@H](C)N1CCCCC1 69530184 KYSFTSJFOPFQDF-LLVKDONJSA-N 212.337 1.633 0 40 BDAB C[C@H](CO)Nc1nccc(C(F)(F)F)n1 71893736 DRNSETLVLHSLRC-RXMQYKEDSA-N 221.182 1.288 0 40 BDAB C[C@H](O)CN(CCCO)c1ccccc1 69738404 YWFBQDIPHSXDGA-NSHDSACASA-N 209.289 1.256 0 40 BDAB CC(C)N1CCC[C@@H](Cn2cncn2)C1 69847446 GYXFEWGCMZKSKI-LLVKDONJSA-N 208.309 1.399 0 40 BDAB C=CC(=O)NCc1ccccc1CC(=O)O 88138198 ITJQDQOTSWYRCB-UHFFFAOYSA-N 219.240 1.116 0 40 BDAB CCOc1ccc(Cn2ccc(C)cc2=O)nc1 88520311 PXAIRSBSKSPHMU-UHFFFAOYSA-N 244.294 1.999 0 40 BDAB CCCNC(=O)CS[C@@H]1CCO[C@@H]1C 95974141 WLAMYKLHEWIMBN-RKDXNWHRSA-N 217.334 1.423 0 40 BDAB CCc1ncncc1C(=O)NCC(C)(C)C 95954717 UGKYNKHIEIJRIS-UHFFFAOYSA-N 221.304 1.815 0 40 BDAB COCCCn1ccc(NCc2cccnc2)n1 89410410 FXNXMUPCCHDJRU-UHFFFAOYSA-N 246.314 1.927 0 40 BDAB Sc1ccc2nnc(-c3ccccn3)n2n1 409421834 ASEKTGVVXNQVPI-UHFFFAOYSA-N 229.268 1.475 0 40 BDAB Cn1[nH]c2c(cnc3cc(F)ccc32)c1=O 64874559 QCZDFEQFFFJYQL-UHFFFAOYSA-N 217.203 1.554 0 40 BDAB COc1ccccc1N[C@@H]1CCC[C@@H]1N 218875760 UKTIJZJXZYPQDB-VHSXEESVSA-N 206.289 1.987 0 40 BDAB CC(C)O[C@@H]1C(=O)N(c2ccccc2)[C@H]1C(=O)O 218274902 JUMAWGANSFZFBX-MNOVXSKESA-N 249.266 1.280 0 40 BDAB O=C1C[C@H](CO)CN1Cc1cccc(F)c1 70053316 GHOFUNUQGVVBFI-JTQLQIEISA-N 223.247 1.167 0 40 BDAB O[C@H]1CCN(c2cccc(C3CCNCC3)n2)C1 72386880 HAQCGWXOBNZFJI-LBPRGKRZSA-N 247.342 1.120 0 40 BDAB CC(=O)N1CCC[C@@](C)(c2cc[nH]n2)C1 72187714 ROKDUCNKEBETOL-LLVKDONJSA-N 207.277 1.310 0 40 BDAB CCS(=O)(=O)[C@H]1[C@H](CN)[C@@H]1c1ccccc1 218026405 MAIWNDTZASVJOM-WOPDTQHZSA-N 239.340 1.162 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@H]1C2 34529347 NQIZWJGHIYDHRL-SFYZADRCSA-N 209.245 1.708 0 40 BDAB CC(C)(C)c1cnc(CN2CCCNCC2)o1 36946310 XESCUZNIZFLSPS-UHFFFAOYSA-N 237.347 1.767 0 40 BDAB CCOc1nn(C)c2cc(CN)ccc12 225772649 GAUSCLSQFRUSAG-UHFFFAOYSA-N 205.261 1.431 0 40 BDAB CCCCn1nc(C)cc(C(=O)OCC)c1=O 225791358 ZLLTZARTHNPHPB-UHFFFAOYSA-N 238.287 1.529 0 40 BDAB C[C@]1(O)CCN(C(=O)CCCn2cccc2)C1 195580238 IRMPKGZEZCEUNB-ZDUSSCGKSA-N 236.315 1.252 0 40 BDAB COCC(=O)NCc1ccc(OC(C)C)cc1 45431547 MOHLAEXVKLRJMU-UHFFFAOYSA-N 237.299 1.736 0 40 BDAB COC(=O)C1(Oc2cccc(OC)c2)CC1 85393131 AOYWYDSYWHNFHX-UHFFFAOYSA-N 222.240 1.780 0 40 BDAB COc1cccc([C@@]23C[C@@H]2COC3=O)c1 225741693 LOMDJEXHNGBYDL-SKDRFNHKSA-N 204.225 1.510 0 40 BDAB CNC(=S)Nc1ccc(N2CCCC2)nc1 45756407 HDWPSNIOWMYDKK-UHFFFAOYSA-N 236.344 1.598 0 40 BDAB COC(=O)C(=O)c1ccc(OC)c(F)c1 49815093 FAQVABPZSXKOHY-UHFFFAOYSA-N 212.176 1.190 0 40 BDAB C[C@@H](O)c1c(Cl)nc(N)nc1Cl 142123442 YHLUIIMBIWJEFP-UWTATZPHSA-N 208.048 1.419 0 40 BDAB CC[C@H]([C@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519489 YCAALZRITURNJR-GHMZBOCLSA-N 246.303 1.682 0 40 BDAB CCN(CC)C(=O)[C@@H]1CCC2(CCNCC2)O1 96268901 MPASYVLGODHYGF-NSHDSACASA-N 240.347 1.156 0 40 BDAB CO[C@@H]1CN(C)Cc2cc3c(cc21)OCO3 95470377 UWGQVQJZBSETNY-GFCCVEGCSA-N 221.256 1.548 0 40 BDAB c1c(CN2CCCNCC2)n[nH]c1C1CC1 96523659 PHNBRDNDSBYBQQ-UHFFFAOYSA-N 220.320 1.082 0 40 BDAB CCn1nc(C)c(CN(C)CCCN)c1C 96523789 FPHBGRPWISSKJS-UHFFFAOYSA-N 224.352 1.300 0 40 BDAB O=C(O)[C@H]1CCc2[nH]nc(C3CC3)c2C1 95627228 TYEOMDHABVENDD-ZETCQYMHSA-N 206.245 1.477 0 40 BDAB CCOC(=O)[C@H]1CS[C@@H]([C@H]2CC=CCC2)N1 98072888 JSJMOWNYJADTCQ-AXFHLTTASA-N 241.356 1.937 0 40 BDAB C[C@@H]1NC(=S)N([C@@H]2COc3ccccc32)C1=O 95957046 HJAGQZAKWVJXBV-IONNQARKSA-N 248.307 1.225 0 40 BDAB Cn1ccc2cc(C(=O)N=c3[nH]cc[nH]3)ccc21 95475900 RNRXBAYRAREEOZ-UHFFFAOYSA-N 240.266 1.576 0 40 BDAB C[C@@H]1CN([C@]23CNC[C@]24CCC[C@H]34)C[C@@H](C)O1 242687310 UERGXCPSVLJPPD-DGTMBMJNSA-N 236.359 1.238 0 40 BDAB c1cc2[nH]ncc2cc1C[C@@H]1CNCCOC1 257197656 FWJGBBRDVOIFNU-LLVKDONJSA-N 231.299 1.341 0 40 BDAB COc1cc(N(C2CCNCC2)C2CC2)ncn1 618254165 KWMNUWQXAOTEFL-UHFFFAOYSA-N 248.330 1.206 0 40 BDAB NC(=O)N1CCC[C@@H](Nc2nccs2)C1 892740407 LJFDULYLQNPFCY-SSDOTTSWSA-N 226.305 1.098 0 40 BDAB CC[C@@H](C(=O)OC)N1C[C@H](C)O[C@@H](C)C1 22123235 KKMJLMSDDAULKG-GUBZILKMSA-N 215.293 1.047 0 40 BDAB C[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)O)c1ccccc1 37517189 FNTNSZPLICLPHV-GDPRMGEGSA-N 233.267 1.585 0 40 BDAB CCN(CC(=O)O)c1cccc(OC)c1 76584657 ZPMPXOPJYBFWCL-UHFFFAOYSA-N 209.245 1.606 0 40 BDAB O=C(Nc1cccnn1)NC1CCCC1 79100904 SSUPIZNERMGYRE-UHFFFAOYSA-N 206.249 1.541 0 40 BDAB Cc1nnc(CN(C)CCN2CCCCC2)o1 585090098 BKQJUZQRVIQASW-UHFFFAOYSA-N 238.335 1.296 0 40 BDAB Cn1ccnc1CNc1cnn(C(C)(C)C)c1 95445245 UFJJNOPVDCWVDW-UHFFFAOYSA-N 233.319 1.984 0 40 BDAB C[C@@H]1CC[C@@H](C)N(Cc2cc(=O)c(O)co2)C1 96441775 STJOBDVPGUQTKJ-NXEZZACHSA-N 237.299 1.966 0 40 BDAB COc1ccc(-c2cc(C(=O)O)no2)cc1O 1535881784 DVJCSFONHJUIFD-UHFFFAOYSA-N 235.195 1.754 0 40 BDAB OC1(Cc2cccc(F)c2)CCNCC1 20439035 NIFYSZBQCIKDKW-UHFFFAOYSA-N 209.264 1.483 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CN[C@]2(C)C1 261508393 RXGWRXYPDLNXMB-JOYOIKCWSA-N 226.320 1.605 0 40 BDAB CCc1nc2c(O)ccc(O)c2nc1C 5599550 FLWRSLKVPNXQCG-UHFFFAOYSA-N 204.229 1.912 0 40 BDAB CCc1nc(CCC(=O)O)c2ccccn12 11569877 TXFAPBFSOZKPEL-UHFFFAOYSA-N 218.256 1.914 0 40 BDAB CC[C@H](C)NC(=O)COc1cccc(C=O)c1 19519085 KNFLRJSLASTDAP-JTQLQIEISA-N 235.283 1.793 0 40 BDAB Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 205574849 ACTCFKNYHNXUGL-VHSXEESVSA-N 240.280 1.242 0 40 BDAB CC(C)(C)NC(=O)N1CC(Oc2cccnc2)C1 238819806 CJGDVSKRLNUJPN-UHFFFAOYSA-N 249.314 1.653 0 40 BDAB COC(=O)CNC(=O)C(C)(C)c1ccccc1 35220259 HEKLEDLBAMCLCG-UHFFFAOYSA-N 235.283 1.253 0 40 BDAB Cc1c[nH]c(CO)cc1=NC(=O)OC(C)(C)C 1857793280 JJUXSUSZJOMLHW-UHFFFAOYSA-N 238.287 1.651 0 40 BDAB CCN(CC)CCN(C)CCN(CC)CC 19365679 PHDLNXKJCPLCRO-UHFFFAOYSA-N 229.412 1.602 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1cc2ccccc2o1 335497105 UQPNTRMKLQRMBJ-NXEZZACHSA-N 231.251 1.686 0 40 BDAB CNC1CN(c2ccc(-c3ccccc3)nn2)C1 1163702103 XPXFBGMMIWRKEV-UHFFFAOYSA-N 240.310 1.552 0 40 BDAB C[C@@H]1C[C@H](CN)CN1Cc1ccccc1 82164327 BIDKDUYMXXPICF-DGCLKSJQSA-N 204.317 1.856 0 40 BDAB in-vitro Cc1nccn1Cc1cccc(CN)c1 20282595 DVUPGUAHJJFIPS-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB in-vitro CCOC(=O)N(C)CC(=O)Nc1ccccc1 40512713 IJGQKVCKSRURPL-UHFFFAOYSA-N 236.271 1.713 0 40 BDAB Cn1ccc(C(=O)NCCc2ccc(O)cc2)n1 32647920 JRYZNKLLBXOQRE-UHFFFAOYSA-N 245.282 1.098 0 40 BDAB O=C(c1ccncc1)N1CC[C@H](N2CCCC2)C1 41569201 NLZBLXAFXIFGDP-ZDUSSCGKSA-N 245.326 1.392 0 40 BDAB Cc1cc(C)n(-c2nnnn2-c2ccccc2)n1 1432429 VYCWNRFWEIQLPE-UHFFFAOYSA-N 240.270 1.465 0 40 BDAB CS(=O)(=O)c1cc(=O)c2ccccc2s1 1616762 OOJMVHRMWQYPHX-UHFFFAOYSA-N 240.305 1.665 0 40 BDAB CC1(C)Cc2ccccc2/C(=C\C(N)=O)N1 103815424 PZZCIOGSQRXPIF-YRNVUSSQSA-N 216.284 1.437 0 40 BDAB biogenic CC[C@@]1(C)SC(C)(C)N[C@@H]1C(=O)O 1690114 GRVWFFDJJFDJJR-HZGVNTEJSA-N 203.307 1.681 0 40 BDAB CCOC(=O)[C@H](C(=O)OC)[C@H](C)CC 1713980 IGWULOKWAIOXOF-SFYZADRCSA-N 202.250 1.385 0 40 BDAB CCCOC(=O)[C@@H](C(=O)O)c1cccs1 2042524 VLTUSXCLORGBLB-MRVPVSSYSA-N 228.269 1.870 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H]([C@H]2CC=CCC2)O1 4706103 HZIPSUPLPHDZEY-SDDRHHMPSA-N 226.272 1.647 0 40 BDAB Cc1cccc(C)c1NC(=O)CNc1cn[nH]n1 4714953 NEYSGQDFRJAKPK-UHFFFAOYSA-N 245.286 1.472 0 40 BDAB Cc1cc(C(=O)Nc2ccccn2)nn1C 27970922 OSCRANCIAAORFU-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB CCOCC(=O)OCC(=O)c1ccc(C)cc1 3245681 RBWMCCDZMRXHFS-UHFFFAOYSA-N 236.267 1.757 0 40 BDAB CCCc1noc([C@@H](C)N2CCOCC2)n1 44583700 FLBTWGSFKBGXDQ-SECBINFHSA-N 225.292 1.415 0 40 BDAB Cc1ccc(C(=O)N2CCNC[C@H]2C)cc1 54370316 FGORNGDKYBLCCA-LLVKDONJSA-N 218.300 1.429 0 40 BDAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1ccccc1=O 12938549 GLMQSTVQKUDYAV-RYUDHWBXSA-N 248.326 1.638 0 40 BDAB O=C(O)C[C@@H](n1ccnc1)C(F)(F)F 62757411 RYJWYVIXGBZFTF-RXMQYKEDSA-N 208.139 1.461 0 40 BDAB COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 38478119 XPGPOQYIQZJMHK-UHFFFAOYSA-N 245.234 1.749 0 40 BDAB in-vitro C[C@H](Cn1ccnc1)Nc1ncnc2[nH]cnc12 49236005 AACKOEPDXUYTLB-MRVPVSSYSA-N 243.274 1.050 0 40 BDAB Oc1ccccc1-c1nnc2n1CCCC2 4001829 KVPIKWUQARHUDD-UHFFFAOYSA-N 215.256 1.987 0 40 BDAB N=C(N)c1cc(Br)ccn1 71186712 IMSYCPLDIVWPRA-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB COC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 4218446 XTEBQNDUKRDKGB-GMSGAONNSA-N 208.213 1.388 0 40 BDAB Nc1nnc(SCC(=O)c2ccc[nH]2)s1 9057954 AIMWPIYYWFXBTI-UHFFFAOYSA-N 240.313 1.423 0 40 BDAB COc1ncccc1NC(=O)NCc1cc[nH]n1 65412743 HEQKXKUPPIPGKZ-UHFFFAOYSA-N 247.258 1.135 0 40 BDAB CC(C)(C)CC(=O)N1CSC[C@@H]1C(=O)O 19506179 ZVKYKDYNVWTJKF-SSDOTTSWSA-N 231.317 1.409 0 40 BDAB in-vitro Cc1ccccc1C(=O)NCC(=O)NC1CC1 6559447 KZYZHHACJVYIGZ-UHFFFAOYSA-N 232.283 1.003 0 40 BDAB CCc1[nH]nc(CN2CCCC[C@H]2CO)c1C 19742276 JNYAZLMVWNBZHW-NSHDSACASA-N 237.347 1.627 0 40 BDAB Cc1cc(NC(=O)C2CCCC2)nn1C 28573705 AXYOUNBORYGNNZ-UHFFFAOYSA-N 207.277 1.857 0 40 BDAB CC(C)c1ccc[n+](-c2[nH]c(=O)sc2C=O)c1 15952624 IHENSEAMJPFLTB-UHFFFAOYSA-O 249.315 1.649 0 40 BDAB C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CN 68593340 PFHYJLHCIFWOCF-IUCAKERBSA-N 244.335 1.706 0 40 BDAB in-vitro CS(=O)(=O)N1CC[C@@H](Nc2ccccc2)C1 69122557 FYZACNKBSUCODD-LLVKDONJSA-N 240.328 1.132 0 40 BDAB CS(=O)(=O)N(Cc1ccccc1F)C1CC1 70247550 QCYDSMAOPSFFMC-UHFFFAOYSA-N 243.303 1.750 0 40 BDAB C[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CC1 9534361 XDUSWGXUQRVGGK-MRVPVSSYSA-N 233.267 1.944 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccoc1C 97137042 FSFVWFHBSUSPNQ-SSDOTTSWSA-N 226.228 1.696 0 40 BDAB C[C@H]1C[C@@H](NC[C@](C)(O)CN(C)C)CC[C@H]1C 97146741 AOCAKCXXIXRELJ-RFGFWPKPSA-N 242.407 1.713 0 40 BDAB O=C1c2ccc(F)cc2CN1[C@H]1CCNC1 98213946 VWQAXJUNYJKVDQ-JTQLQIEISA-N 220.247 1.143 0 40 BDAB Fc1cc(F)cc(CNn2cnnc2)c1 85347804 HXTKMJMPBHMHEO-UHFFFAOYSA-N 210.187 1.300 0 40 BDAB CN(C)C(=O)[C@@H]1Cc2cc(F)ccc2O1 95960945 ZSBSONICHJFPLJ-JTQLQIEISA-N 209.220 1.217 0 40 BDAB CCC[C@H](NC[C@@H]1CCCO1)C(=O)OC 22538744 LKSZPKHNCRYZMP-UWVGGRQHSA-N 215.293 1.097 0 40 BDAB Cn1cc(C(=O)NC2CC2)c(=O)c2ccccc21 408713315 SFYAYUXLMWQASN-UHFFFAOYSA-N 242.278 1.431 0 40 BDAB COC(=O)[C@@H](N)CCCc1ccccc1 38866986 XUHINRSSRAMEHK-NSHDSACASA-N 207.273 1.510 0 40 BDAB NC(=S)Nc1ccc(C(F)(F)F)cn1 72115235 RZHVTDFWNLGTLJ-UHFFFAOYSA-N 221.207 1.756 0 40 BDAB Cc1ccc(CN[C@@H]2CCC[C@@H]2N)cc1 218871524 SLQCEYKQQSWTIW-QWHCGFSZSA-N 204.317 1.964 0 40 BDAB Cc1[nH]cc(Br)c(=O)c1O 214499491 WKOHDJHQWAXFRC-UHFFFAOYSA-N 204.023 1.151 0 40 BDAB CCOCCCN1CCN[C@@H]2CCCC[C@H]21 218830397 KZKNJYKAMVANNE-CHWSQXEVSA-N 226.364 1.629 0 40 BDAB N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1 34416004 MGHXBZCCOMKWEG-VXGBXAGGSA-N 218.300 1.686 0 40 BDAB COCc1nc(C2CCN(C)CC2)no1 72350692 FWEBDIMZGSCCDX-UHFFFAOYSA-N 211.265 1.025 0 40 BDAB COc1ccc(-n2cncc2C(=O)O)cc1 75518787 AVTOMVUOFGZERB-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB COc1cccc(F)c1[C@H](C)NS(C)(=O)=O 76062332 CCQXFJIBNJYWMH-ZETCQYMHSA-N 247.291 1.445 0 40 BDAB O=C(O)Cn1cc(NC2=NCCCCC2)cn1 217813881 UUPVMNPQXUPNNB-UHFFFAOYSA-N 236.275 1.352 0 40 BDAB O=c1c(Cl)c(Cl)cnn1Br 71255466 XHKOHRYNMGDNIO-UHFFFAOYSA-N 243.875 1.708 0 40 BDAB O=CNCCc1ccc2c(c1)CCCC2 39263808 HRFLXDGHBVYOSV-UHFFFAOYSA-N 203.285 1.854 0 40 BDAB CC(=O)N1CC[C@@H](c2nc(C)cc(C)n2)C1 72381542 RCJMVAJKXRSNRC-LLVKDONJSA-N 219.288 1.429 0 40 BDAB O=c1[nH]c(O)nc2c(Br)csc12 44018805 XTTGKZVCJRAADD-UHFFFAOYSA-N 247.073 1.453 0 40 BDAB CC1(COc2ccc(C(=O)O)cc2)COC1 85652936 MVPSCXWLBGBTNE-UHFFFAOYSA-N 222.240 1.800 0 40 BDAB COCCOC(=O)C[C@H](CN)CC(C)C 83862724 GIOZBZPPGILMJQ-SNVBAGLBSA-N 217.309 1.187 0 40 BDAB CS(=O)(=O)N1CCC[C@H]2CCC[C@@H]21 83702722 YSOAEADEZKHZQP-BDAKNGLRSA-N 203.307 1.211 0 40 BDAB O=C(O)c1nc(OC(F)F)ccc1F 47203378 AYNXTVMVDZSZCE-UHFFFAOYSA-N 207.107 1.520 0 40 BDAB CC(C)(C)OC(=O)COc1cccc(CN)c1 22006930 AKKHONAFSHTNGX-UHFFFAOYSA-N 237.299 1.866 0 40 BDAB CCOC(=O)[C@H](C)NC(=O)c1csc(C)n1 49342320 WRZRILVIQMIINJ-LURJTMIESA-N 242.300 1.133 0 40 BDAB CC(=O)N1CCC2(C1)CN(c1cccc(C)n1)C2 96070873 RMJKVKXAOFLARK-UHFFFAOYSA-N 245.326 1.449 0 40 BDAB COC(=O)Cc1cccc2cccnc12 96859374 NJEKAELFYKJZLD-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB CCOC(=O)c1nn(CC(C)C)c(N)c1Cl 95094674 MAOCMFPDSWVERL-UHFFFAOYSA-N 245.710 1.951 0 40 BDAB CCOC(=O)c1nnc(C2CCOCC2)o1 98214155 GDLLMENEUOQRGA-UHFFFAOYSA-N 226.232 1.140 0 40 BDAB CC(C)CCC(=O)N1CC[C@@H]2CCN(C)C[C@@H]21 95466160 RIASLJFEEIQWNZ-STQMWFEESA-N 238.375 1.975 0 40 BDAB CC(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@@H]12 96251841 WCQJCPQKOYWKJR-HUUCEWRRSA-N 244.338 1.539 0 40 BDAB COc1ccc(OCC(C)=O)c(OC)c1OC 256053378 REXBYUTWESNJPH-UHFFFAOYSA-N 240.255 1.680 0 40 BDAB C[C@H](N)CN1CCCC[C@H]1c1cccnc1 242701701 WKYAMPGIQNSEHE-AAEUAGOBSA-N 219.332 1.956 0 40 BDAB COC(=O)[C@@H](F)CN(C)C[C@@H]1CC=CCC1 252487891 IDKRJUFWKAAYKA-MNOVXSKESA-N 229.295 1.786 0 40 BDAB CCCn1cc(CNCCCOC)c(C)n1 256053689 SKUJQEBBXFLGCH-UHFFFAOYSA-N 225.336 1.728 0 40 BDAB Cn1cccc1CNCc1cnn(CCF)c1 256053800 SXGMGEUJTAPXHP-UHFFFAOYSA-N 236.294 1.481 0 40 BDAB Cc1nn(C2CCCC2)cc1CNCCO 256054740 XOQVSVZMYKMSOR-UHFFFAOYSA-N 223.320 1.389 0 40 BDAB CCc1cc(CC)n(-c2cnn(C)c2)n1 653471319 DCMWELBOLPVOCZ-UHFFFAOYSA-N 204.277 1.731 0 40 BDAB O[C@H]1C[C@H](C(F)(F)F)CC2(C1)OCCO2 575421751 BAVLZQAMORLKIE-BQBZGAKWSA-N 226.194 1.453 0 40 BDAB CCN1c2ccccc2CCS1(=O)=O 902840338 YHUUPJHGAJAHLQ-UHFFFAOYSA-N 211.286 1.399 0 40 BDAB Clc1ccc(C[C@@H]2COCCN2)cc1 71518372 OYBVODNMGYFPHN-LLVKDONJSA-N 211.692 1.871 0 40 BDAB O=C(O)[C@@H]1C[C@@]12CCOc1ccccc12 52126524 JXJOMJKPHPZPAD-JOYOIKCWSA-N 204.225 1.811 0 40 BDAB in-vitro Cn1nc(C(F)(F)F)c(CN)c1OC(F)F 1774141582 XQCAMJVUWAWSMM-UHFFFAOYSA-N 245.151 1.499 0 40 BDAB Cn1ncc(Sc2ncc[nH]2)c(Cl)c1=O 95403341 CVVWBSZXGJLMPP-UHFFFAOYSA-N 242.691 1.308 0 40 BDAB COc1ccccc1C(=O)C[C@H](C)C(=O)O 40448327 ZTNVQLFKRWRKII-QMMMGPOBSA-N 222.240 1.989 0 40 BDAB in-vitro FCC1CCN(c2ncnc3n[nH]cc23)CC1 583546405 QFJRGOUINNSGLP-UHFFFAOYSA-N 235.266 1.539 0 40 BDAB CC1=CCC[C@H](C)[C@H]1CN[C@]1(CO)CCOC1 191114915 OEKJLNAVXDTSLS-IHRRRGAJSA-N 239.359 1.720 0 40 BDAB CC1(C)NCCO[C@H]1COCc1ccccc1 1531876584 YWFJUWYKCRNPII-ZDUSSCGKSA-N 235.327 1.970 0 40 BDAB CN(C)c1ccnc(CNC(=O)C2CCCC2)n1 207978054 RSTCIPMLKXDHDB-UHFFFAOYSA-N 248.330 1.349 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C1)[C@@H]2C(=O)O 106996624 AKVVYXLGIYZXKV-IWSPIJDZSA-N 241.287 1.574 0 40 BDAB CCc1ncnc(N2CC(OC)C2)c1F 347868244 BRINPPQJNVHYRR-UHFFFAOYSA-N 211.240 1.013 0 40 BDAB C[C@H](C(=O)O)N1CCN(Cc2ccccc2)CC1 19797817 GRSIIACAVNQLLI-GFCCVEGCSA-N 248.326 1.277 0 40 BDAB CC(C)(C(=O)O)N1CC(=O)c2ccccc2C1=O 1775968148 KNXIPPYDWCBVCP-UHFFFAOYSA-N 247.250 1.188 0 40 BDAB O=C(NC1CC1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 16970646 PERJKJHKEBXEKD-WPYKOPORSA-N 223.272 1.012 0 40 BDAB CC(=O)N[C@@H](CO)Cc1ccc(C)cc1 17430554 NAGJRCGQGBNLCX-GFCCVEGCSA-N 207.273 1.035 0 40 BDAB Cc1cc2nc3c(c(O)n2n1)CCC(=O)CC3 19130185 HSDRWWSIQDVERY-UHFFFAOYSA-N 231.255 1.191 0 40 BDAB CCN1C(=O)[C@H](N)c2cc(Cl)ccc21 19944152 UOMGZDJNURBAGH-SECBINFHSA-N 210.664 1.706 0 40 BDAB CSc1nccn1C[C@@H](O)C(F)(F)F 158523634 CBKWUYIYQNDXJE-RXMQYKEDSA-N 226.223 1.528 0 40 BDAB OCCn1cc(NCc2ccco2)cn1 163778642 LWILYJHQEXOYKR-UHFFFAOYSA-N 207.233 1.081 0 40 BDAB CNc1cc(C)nc([C@@]2(C)CCCNC2)n1 205684689 PXBPQRYDPJUMNA-LBPRGKRZSA-N 220.320 1.468 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@@H]1CSC[C@H]1O 12031755 QFDAGCYGQUDEAG-BYAJROORSA-N 249.335 1.292 0 40 BDAB O=C(NCc1ccncc1)c1cccnc1 5571771 NVNRGLVLBBMHNC-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB COc1cccc(CC(=O)NCC(F)(F)F)c1 42236901 JRHSWHAAEIATEC-UHFFFAOYSA-N 247.216 1.916 0 40 BDAB NC(=O)[C@H]1CCCN1Cc1cc(F)ccc1F 51562731 ZCYJTENTZUVUMU-LLVKDONJSA-N 240.253 1.415 0 40 BDAB CN(C)[C@H]1COC[C@@H]1Oc1ccc(Cl)cn1 585654953 OLWAJDBJGLBJJP-UWVGGRQHSA-N 242.706 1.443 0 40 BDAB COC[C@H](C)NC(=O)C1(c2ccccc2)CC1 40461316 DGSCLDGWYLTWKJ-NSHDSACASA-N 233.311 1.869 0 40 BDAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 100002434 XBMPXAYRLNNWET-WPMGSTCASA-N 237.299 1.546 0 40 BDAB OCc1cc(OCC(F)(F)F)ccn1 40882735 KALPHRBHKDXGQH-UHFFFAOYSA-N 207.151 1.515 0 40 BDAB in-vitro CN(C(=O)c1ccc(=O)[nH]n1)C1CCCCC1 21004453 GRTPIRUBKYLLEV-UHFFFAOYSA-N 235.287 1.175 0 40 BDAB O=C(Nc1ccccc1Cl)[C@H]1COCCO1 32644070 IMHRAGHKFYWEMB-SNVBAGLBSA-N 241.674 1.694 0 40 BDAB C[C@@H]1NCCn2c(C(=O)NC3CC3)ccc21 32626984 DQLYPAXIZYQVRV-QMMMGPOBSA-N 219.288 1.045 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)NCc1cn2ccccc2n1 22024428 QUCXOKHKJLGQAV-GXSJLCMTSA-N 229.283 1.607 0 40 BDAB COc1c(N)cccc1[C@@]1(OC)CCOC1 1857794531 WIPBFKVSZMLKRU-GFCCVEGCSA-N 223.272 1.539 0 40 BDAB CC(=O)N[C@H](C)C(=O)N1C[C@H](C)C[C@@H](C)C1 78591578 NKDBQQKRXRAIEM-OPRDCNLKSA-N 226.320 1.016 0 40 BDAB CCOCC(=O)Nc1ccc(Cl)c(N)c1 19257007 HEUFBFJLCADKHI-UHFFFAOYSA-N 228.679 1.897 0 40 BDAB CC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1 2018440 ZZGMTCKULVMTDB-JOYOIKCWSA-N 207.273 1.587 0 40 BDAB C[C@H]1CN(C(=O)CCC(F)(F)F)CCO1 79384842 XKYPRVGRUHGMSH-ZETCQYMHSA-N 225.210 1.576 0 40 BDAB COC(=O)Cc1n[nH]c(-c2ccccc2)cc1=O 3188474 KVPYMKQFCYPBRW-UHFFFAOYSA-N 244.250 1.152 0 40 BDAB O[C@@H]1C=CO[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 3956737 XMDUTBYCCVWPLD-MROQNXINSA-N 234.251 1.374 0 40 BDAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 804614 QCLCCRXIRHJNFM-GFCCVEGCSA-N 248.282 1.763 0 40 BDAB CC(=O)NC(=S)Nc1cccc(C)n1 7367547 TWFMVDBNVQXDQY-UHFFFAOYSA-N 209.274 1.223 0 40 BDAB C[C@@H]1C[C@@H]2c3ccccc3N[C@@H]2C(=O)N1 912146 LMYZJBVDFKQCJV-ZOFUNIGCSA-N 202.257 1.473 0 40 BDAB Fc1ccc(F)c2c1O[C@H]1CNC[C@@H]1O2 34084425 GYKCNGKCSFNDLB-YUMQZZPRSA-N 213.183 1.076 0 40 BDAB COc1ccc2c(c1)cc(C(N)=O)n2C 8417142 ZUDMUDQHTLHMBG-UHFFFAOYSA-N 204.229 1.286 0 40 BDAB O=c1ncn(C2CCCCC2)c2snnc12 1417039 BFYSUQULBKJLRU-UHFFFAOYSA-N 236.300 1.753 0 40 BDAB C[C@@H]1CCCCN1C(=O)C[C@@H]1CCCCN1 20597453 YDGAUSYYGSGDDL-NEPJUHHUSA-N 224.348 1.920 0 40 BDAB OC[C@@H]1CCCN1Cc1nnsc1Cl 42432805 DZMGGOVYMNBDPL-LURJTMIESA-N 233.724 1.148 0 40 BDAB C[C@H](NC(=O)c1ccc(O)nn1)c1ccccc1 28652506 NJMMBDRGDWRYTN-VIFPVBQESA-N 243.266 1.673 0 40 BDAB CC(C)[C@H](C)NC(=O)CSc1nccn1C 36640244 TUTWWYFCZGERCL-VIFPVBQESA-N 241.360 1.673 0 40 BDAB O=C(CSc1cccs1)Nc1nnc[nH]1 29667157 BZUKTGZSCRKKEF-UHFFFAOYSA-N 240.313 1.597 0 40 BDAB O=C(COc1ncnc2sccc12)NC1CC1 3497026 NJLXTCZWQPPCEU-UHFFFAOYSA-N 249.295 1.349 0 40 BDAB CCN(CC(=O)NC(N)=O)c1ccc(C)cc1C 48840138 YBIRMWVBYZVQTL-UHFFFAOYSA-N 249.314 1.325 0 40 BDAB COCCCN(C)[C@H](C(N)=O)c1ccccc1 49331897 URXBWNDADUCGMZ-LBPRGKRZSA-N 236.315 1.181 0 40 BDAB O=C1C[S@](=O)c2ccc(C(F)(F)F)cc2N1 4387589 PGQWOGSSANBDCB-MRXNPFEDSA-N 249.213 1.765 0 40 BDAB COc1ccccc1N(C)CCC(=O)O 14001739 VXODFOLLHCJVTR-UHFFFAOYSA-N 209.245 1.606 0 40 BDAB Cc1noc(NCc2cccc3cn[nH]c23)n1 97045257 FNUQIEKHUFOCNW-UHFFFAOYSA-N 229.243 1.866 0 40 BDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C)O2 64554757 JODVAHDQZKCMFW-SECBINFHSA-N 241.312 1.542 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)Nc1ccc(C)cc1 18174024 QQCFBBNWPSAKHY-SNVBAGLBSA-N 249.314 1.641 0 40 BDAB CC(C)(O)CNC(=O)CCCc1ccccc1 87030514 PNADACXYAGUZSK-UHFFFAOYSA-N 235.327 1.896 0 40 BDAB O=C(O)c1cnc2cc(F)c(F)cc2n1 84857909 GCQKGMKCGQJAAZ-UHFFFAOYSA-N 210.139 1.606 0 40 BDAB COC(=O)/C=C1\Nc2ccccc2NC1=O 95544740 JHBSHCXBAZNMSM-TWGQIWQCSA-N 218.212 1.108 0 40 BDAB CCS(=O)(=O)C[C@H](C)NCC1CCCCC1 95973164 KGDAMXCBTSSGFW-NSHDSACASA-N 247.404 1.980 0 40 BDAB Cc1ccc(C(=O)NCc2ccco2)nn1 74751917 GNORIPGTNYHXOL-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB CCc1ccc2c(c1)c(=O)ccn2CCC(N)=O 64873631 KGUXTYUNIHVVPT-UHFFFAOYSA-N 244.294 1.439 0 40 BDAB CCn1nc(-c2nnc(N)s2)cc1C 408717480 CBTVTRATBKZUFS-UHFFFAOYSA-N 209.278 1.312 0 40 BDAB NCc1cccn(Cc2ccccc2)c1=O 76730693 MXZLCDOTWPBHCM-UHFFFAOYSA-N 214.268 1.355 0 40 BDAB Cc1nc(N2CCCC2)c2c(n1)c(C)nn2C 32650392 XAHSZLUUCHCDJA-UHFFFAOYSA-N 231.303 1.580 0 40 BDAB CCCCS[C@H](C)C(=O)Nc1nnn[nH]1 79098886 DCZJOYCUNAPZJL-ZCFIWIBFSA-N 229.309 1.060 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(C)o1 217671313 LEWINZHAPWFTQH-UWVGGRQHSA-N 223.272 1.406 0 40 BDAB Cc1cc(N2CCC[C@H](C(=O)N(C)C)C2)ncn1 72369033 USWFZGJQXKPWAD-NSHDSACASA-N 248.330 1.090 0 40 BDAB Cc1ccc(C[C@@H]2CCCN(CCO)C2)nc1 72381360 JYZRDLACBYNHKP-ZDUSSCGKSA-N 234.343 1.637 0 40 BDAB O=C(Nc1ccccc1)N1CCC(CO)CC1 37897022 NDCXDBZPGLXTHP-UHFFFAOYSA-N 234.299 1.923 0 40 BDAB CC(C)N[C@H](C)C(=O)c1ccc2c(c1)OCO2 219443787 ZGELXFOIEWJEFM-SECBINFHSA-N 235.283 1.985 0 40 BDAB in-vitro C1CCN(C[C@@H]2CSCCCN2)CC1 75172951 SDPAUUUOUZICEK-LLVKDONJSA-N 214.378 1.567 0 40 BDAB CCC[C@@H](O)c1c(OC)cc(=O)oc1C 31164107 RFMLGGZXHGTKIG-MRVPVSSYSA-N 212.245 1.790 0 40 BDAB biogenic,in-vitro COCc1ccc(-c2cc(C(=O)O)[nH]n2)cc1 72226083 ZEABVABGVNNHKR-UHFFFAOYSA-N 232.239 1.921 0 40 BDAB COC(=O)[C@@H](C(C)=O)C(=O)c1ccc(C)cc1 39167727 ROWRTHTUTYQZNK-NSHDSACASA-N 234.251 1.556 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)c1nccn1C 70009273 AVBAYAZTVQLCAQ-QMMMGPOBSA-N 207.277 1.291 0 40 BDAB Cc1noc(C)c1Cn1ccc([C@@H](C)O)n1 185464934 ZLEMMTPVLYCBRS-MRVPVSSYSA-N 221.260 1.590 0 40 BDAB CC(C)[C@H](N)C(=O)N[C@H](C)c1ccc(F)cc1 40804300 CCXNJSCYNHHUQK-SKDRFNHKSA-N 238.306 1.986 0 40 BDAB O[C@@H]1CCCC[C@@H]1n1nnnc1-c1ccncc1 225464193 JHGOIWZHCNUTRP-WDEREUQCSA-N 245.286 1.211 0 40 BDAB CC(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1 83037121 BGLLVXGVNSLWBQ-CMPLNLGQSA-N 222.263 1.099 0 40 BDAB Nc1cn(Cc2ccccc2Cl)nn1 86491426 FQOPWGJGZWQQNE-UHFFFAOYSA-N 208.652 1.562 0 40 BDAB Nc1c(C=O)cnn1-c1ccc(F)cc1F 95096578 NQBMPHHUMPFSEU-UHFFFAOYSA-N 223.182 1.545 0 40 BDAB CN1CC[C@H]2[C@@H]1CCC(=O)N2c1ccccc1 96186439 XEJDPMBXKHAPSJ-STQMWFEESA-N 230.311 1.886 0 40 BDAB Cc1cncc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 95945751 QYDKRYCSPJUOTP-TXEJJXNPSA-N 242.278 1.846 0 40 BDAB CS(=O)(=O)c1n[nH]cc1-c1cccc(F)c1 96524738 DOOBPDLYGPEKCX-UHFFFAOYSA-N 240.259 1.619 0 40 BDAB CCOC(=O)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1 248321169 UDRXRHCGKHMGLZ-KWBADKCTSA-N 239.315 1.429 0 40 BDAB CNC[C@H]1CC[C@]2(CCOC(C)(C)C2)O1 242548213 LDCGOVCOSZSMCK-ZYHUDNBSSA-N 213.321 1.713 0 40 BDAB COc1nn(C)cc1NCc1cnn(C)c1C 256051385 IYHFCYPIUKLGRA-UHFFFAOYSA-N 235.291 1.083 0 40 BDAB CCn1cc(-c2noc([C@@H]3CCCCN3)n2)cn1 575410735 DHPBELKKNBRUJI-JTQLQIEISA-N 247.302 1.768 0 40 BDAB Cc1cc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n[nH]1 16971328 YGVMJZIRNDXQDC-RKDXNWHRSA-N 231.255 1.174 0 40 BDAB CC[C@H](N)C(=O)N(C)Cc1ccccc1F 37507214 XGMLBICNMQKJQY-NSHDSACASA-N 224.279 1.521 0 40 BDAB CN(C(=O)c1cncnc1)[C@@H]1CCC[C@H]1F 1776001640 DMNPENOLYYKIQO-NXEZZACHSA-N 223.251 1.439 0 40 BDAB CCOc1cncc(N[C@H](C)[C@@H]2CCCO2)n1 91427471 SSDLEOROBLEIRV-ZJUUUORDSA-N 237.303 1.855 0 40 BDAB Cc1cc(NC(=O)[C@H]2CC2(C)C)nc(=O)[nH]1 96007586 IRIHFRKQKGIJDR-SSDOTTSWSA-N 221.260 1.063 0 40 BDAB CCc1nc(C)cn1C[C@H]1COCCO1 715151129 OSGDTRHNSLBPOE-JTQLQIEISA-N 210.277 1.169 0 40 BDAB O[C@@H]1Cc2ccccc2[C@H]1Nc1ncccn1 80572390 POAXVFIPLHHBNS-VXGBXAGGSA-N 227.267 1.547 0 40 BDAB CC(C)(C)c1nccc(N(CCO)C2CC2)n1 85706245 XBQGZFXEVALXRU-UHFFFAOYSA-N 235.331 1.735 0 40 BDAB N[C@]12C[C@H]1CN(C(=O)c1cccc(Cl)c1)C2 96054692 DCBIGQXRIMBFOX-CABZTGNLSA-N 236.702 1.513 0 40 BDAB C[C@@H]1CCCC[C@H]1Nc1ncnc2c1nnn2C 5442434 RKJRFNBRTPBGTA-RKDXNWHRSA-N 246.318 1.749 0 40 BDAB CO[C@H](C)[C@H](C)N[C@H]1CSC1(C)C 336653467 MDPJTBZZSYLKFP-YIZRAAEISA-N 203.351 1.893 0 40 BDAB COC(=O)CCCN1C[C@H](C)C[C@@H](C)C1 22538779 RWFHGQXTRZOVHY-GHMZBOCLSA-N 213.321 1.918 0 40 BDAB CCOC(=O)c1cc(C2CCOCC2)on1 261267414 IEOVKCBNUIXAEL-UHFFFAOYSA-N 225.244 1.745 0 40 BDAB C[C@H]1C[C@H](C)CN(c2ccc3nnnn3n2)C1 14242664 LSHVOALCNUNMQG-IUCAKERBSA-N 232.291 1.002 0 40 BDAB O=c1[nH]cnc2c1cnn2C1CCCC1 16990303 JDVREKNHJZBYEO-UHFFFAOYSA-N 204.233 1.235 0 40 BDAB CCN(CC)C(=O)C[C@H](N)c1ccccc1 19488213 LQNULIWVTOWQOS-LBPRGKRZSA-N 220.316 1.945 0 40 BDAB C[C@]1(/C=C/c2ccccc2)NC(=O)NC1=O 1763089 AGKQFBXNWZXORY-ABZNLYFFSA-N 216.240 1.298 0 40 BDAB COc1nc(N)nc(F)c1C(F)(F)F 2529858 AXRKVXJOBKXCIL-UHFFFAOYSA-N 211.118 1.225 0 40 BDAB Fc1ccc(OCC2CCNCC2)nc1 51869966 KDTLZQVWSSMADR-UHFFFAOYSA-N 210.252 1.599 0 40 BDAB in-vitro CCC1(CC)[C@@H](OC)C[C@H]1NC[C@H](C)O 108329829 YKJRALUXLKEMFP-AXFHLTTASA-N 215.337 1.551 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1O)c1cccc(F)c1 6321585 AOCOGSOKPSLRBO-QWRGUYRKSA-N 223.247 1.469 0 40 BDAB Cc1ncc(CN(C)Cc2cn(C)nn2)s1 336664666 GKIPHAQEAADWLX-UHFFFAOYSA-N 237.332 1.212 0 40 BDAB Oc1nc(-c2ccccc2)nc(=S)[nH]1 164570 SOOHREIWXFQLAH-UHFFFAOYSA-N 205.242 1.907 0 40 BDAB N=C(N)c1ccc(OCCCCC(=O)O)cc1 6535291 KCOOTKKAGKEZKF-UHFFFAOYSA-N 236.271 1.604 0 40 BDAB in-vitro Cc1ccsc1CNC(=O)[C@H]1COCCO1 30860546 HEIDIGPZOWTBAK-SECBINFHSA-N 241.312 1.088 0 40 BDAB Cc1csc(CNC(=O)COCC2CC2)n1 40535449 AXULTPICSAAFFN-UHFFFAOYSA-N 240.328 1.494 0 40 BDAB O=C(O)c1cc(-n2ccnc2)ccc1O 20593710 BCDMDOUWGCCDRR-UHFFFAOYSA-N 204.185 1.276 0 40 BDAB in-vitro CN(C)c1cccc(C(=O)N2CCC[C@@H](O)C2)c1 32720042 GZEXBCLVGSIYTC-CYBMUJFWSA-N 248.326 1.350 0 40 BDAB OC1(c2ccc(F)c(F)c2)CCNCC1 41226778 PRUOWMZBJQVWEG-UHFFFAOYSA-N 213.227 1.536 0 40 BDAB CCS(=O)(=O)Nc1cccc(C(C)=O)c1 482848 AVTGNTBRNQOBRF-UHFFFAOYSA-N 227.285 1.651 0 40 BDAB Nc1cc(NC(=O)Cn2cccn2)ccc1F 22213603 TWKHQFUUMWLAPW-UHFFFAOYSA-N 234.234 1.243 0 40 BDAB CCS(=O)(=O)Nc1ccc(OC)cc1 245262 JCUSJGYOSCIGCV-UHFFFAOYSA-N 215.274 1.457 0 40 BDAB O=C1C=C[C@@H](COC(=O)c2ccccc2)O1 12375934 XMEXLUKCDVQHQS-JTQLQIEISA-N 218.208 1.325 0 40 BDAB C[C@H]1NCC[C@@H]1C(=O)NCc1cccc(F)c1 92951063 FBEXUKMMSDFHSO-SKDRFNHKSA-N 236.290 1.440 0 40 BDAB O=C(OCc1ccc2[nH]nnc2c1)C1CCC1 78767426 SBOIQENJFIRVEE-UHFFFAOYSA-N 231.255 1.801 0 40 BDAB COC(=O)[C@@H](C)Oc1ccc(OC)cc1 1459486 RWYSBGBIMUHEPT-MRVPVSSYSA-N 210.229 1.636 0 40 BDAB CCOC(=O)c1ncoc1[C@@H]1COC(C)(C)O1 1618951 LWAPQPQCQMNUHB-ZETCQYMHSA-N 241.243 1.675 0 40 BDAB CCCn1cnc2c(=S)[nH]c(N)nc21 1672214 FNLDZYSLFKUVPO-UHFFFAOYSA-N 209.278 1.481 0 40 BDAB NC(=O)c1nnsc1COc1ccccc1 1689771 POGFSAPGXOCUFZ-UHFFFAOYSA-N 235.268 1.216 0 40 BDAB CC[C@H](c1ccccc1)C(C(=O)O)C(=O)O 1764734 DUKXBCXRFUGLTA-SECBINFHSA-N 222.240 1.966 0 40 BDAB Cc1nn2c(Cc3c(C)noc3C)nnc2s1 79480226 NBCMBLJLENPZQS-UHFFFAOYSA-N 249.299 1.690 0 40 BDAB O=C(Nc1cc[nH]n1)[C@@H]1COc2ccccc2C1 42414217 LAEMMHPLKBQJAQ-JTQLQIEISA-N 243.266 1.600 0 40 BDAB FC(F)(Cl)c1ccc2nnnn2c1 6222191 RVCQNWREQGALBJ-UHFFFAOYSA-N 204.567 1.412 0 40 BDAB O=Cc1cnn(Cc2ccccc2F)c1 54716162 KRZNCRHCJCDMPQ-UHFFFAOYSA-N 204.204 1.883 0 40 BDAB C[C@@H]1CN([C@@H](C(N)=O)c2ccccc2)C[C@@H](C)O1 24032271 DVXKHGUBWPDDAM-NQBHXWOUSA-N 248.326 1.322 0 40 BDAB Cc1cnc(I)c(C)n1 34742056 QROPUYBEEZUNIK-UHFFFAOYSA-N 234.040 1.698 0 40 BDAB CC(C)c1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1 25386425 BOMSIEFBTCJBLW-SECBINFHSA-N 249.314 1.805 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1 35708275 HRPFLQLNCYJSBN-IEBDPFPHSA-N 233.267 1.585 0 40 BDAB C[C@@]1(O)C[C@H](c2ccccc2O)Nc2ncnn21 57509466 QFABZDBFNAXMAX-BXKDBHETSA-N 246.270 1.206 0 40 BDAB CCCN(CCOC)c1nc(N)cs1 103694488 YSZVGJPMRKCIDS-UHFFFAOYSA-N 215.322 1.588 0 40 BDAB COc1ccccc1-c1nccc(CO)n1 54793088 ZLQJFZUDUHSAHM-UHFFFAOYSA-N 216.240 1.645 0 40 BDAB COC(=O)/C=C/[C@@H](N)Cc1ccccc1 53147079 GIBLLUQATZGTAM-WSKFYRRCSA-N 205.257 1.286 0 40 BDAB Cc1noc([C@@H](C)N2CCC(CO)CC2)n1 46090593 DGAGKURMOVSVPA-MRVPVSSYSA-N 225.292 1.143 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc2c(c1)OCO2 27697035 ZDTAUCABGGVFOF-QMMMGPOBSA-N 237.255 1.239 0 40 BDAB CS(=O)(=O)CCSc1ccc(O)cc1 38000105 GYYMYABQXUITAN-UHFFFAOYSA-N 232.326 1.529 0 40 BDAB COc1cccc(-c2nnc(N)o2)c1OC 19437107 MUHOWTKEFHYBKI-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB in-vitro COC(=O)C1=CC[C@@H](NC(=O)OC(C)(C)C)C1 39042460 BPVUUOLKMLXVJR-SECBINFHSA-N 241.287 1.773 0 40 BDAB CC(C)NC(=O)C(F)(F)C(F)(F)Cl 4015392 UZOPMOOGGWYWOQ-UHFFFAOYSA-N 221.581 1.978 0 40 BDAB O=C(Cn1cncn1)c1ccc2c(c1)CCO2 4108920 SNWOQGPBBHXMPV-UHFFFAOYSA-N 229.239 1.096 0 40 BDAB COc1cccc(CC(=O)n2ccnc2)c1 49815957 WKNDSXKVUVEOPI-UHFFFAOYSA-N 216.240 1.775 0 40 BDAB C(=C/c1nn2cnnc2s1)\c1ccco1 4487534 DHLNCHZSGZDAAQ-ONEGZZNKSA-N 218.241 1.949 0 40 BDAB CSc1nc(Cl)c(C=O)c(N(C)C)n1 5509157 LLBHOLZLLXNOBQ-UHFFFAOYSA-N 231.708 1.730 0 40 BDAB in-vitro CN[C@H]1CCCN(c2ccccc2)C1=O 68592537 PVGKKAFLCYRCCI-NSHDSACASA-N 204.273 1.401 0 40 BDAB in-vitro COC(=O)c1cc(Cn2cncn2)oc1C 95462994 TXAUKDIKXJMPAI-UHFFFAOYSA-N 221.216 1.014 0 40 BDAB Oc1cccc(CNC2CCC(O)CC2)c1 19918987 ADTGZLMPRKLBFX-UHFFFAOYSA-N 221.300 1.785 0 40 BDAB O=C1CC[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1 18202370 IJDQMMRUGPTJRM-RYUDHWBXSA-N 249.310 1.673 0 40 BDAB CCCCNC(=O)NCCC(=O)OC(C)(C)C 71921990 VJGXHGWVMNRLBK-UHFFFAOYSA-N 244.335 1.818 0 40 BDAB O=C(O)c1c(C(F)(F)F)n[nH]c1Cl 66323335 NKBDKMOJOJMBFW-UHFFFAOYSA-N 214.530 1.780 0 40 BDAB C[C@@H](CN(C)C(=O)CCCN)c1ccccc1 97019127 VOXJKRWPBGGXEK-LBPRGKRZSA-N 234.343 1.987 0 40 BDAB Cn1cccc1C(=O)OC[C@@H]1COC(C)(C)O1 97032130 WSXQRPFKNJDAAZ-SECBINFHSA-N 239.271 1.333 0 40 BDAB NC1CCN(Cc2ccc(F)s2)CC1 67802974 VDNKBRFBUAPGEP-UHFFFAOYSA-N 214.309 1.810 0 40 BDAB Cc1nonc1COc1cccc(C=O)c1 69795345 HLEJTXYAYMWHLD-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)[C@H]1CCOC1 65459265 SPPMHWSZNXHUGF-JTQLQIEISA-N 238.287 1.286 0 40 BDAB O=C(C(=S)N1CCOCC1)c1ccccc1 409909 OZDNVEFIVHLBGQ-UHFFFAOYSA-N 235.308 1.529 0 40 BDAB biogenic CCOc1ccc([C@H]2C[C@@]2(N)C(=O)O)cc1 62712819 XFUKDZTXONCYEP-PWSUYJOCSA-N 221.256 1.355 0 40 BDAB Oc1ccc2c(c1Br)CCNC2 66351329 YFDNRXLBPRJXON-UHFFFAOYSA-N 228.089 1.800 0 40 BDAB OCCNC(=S)Nc1ccc2conc2c1 409207574 XVWWXHQLUHYXCA-UHFFFAOYSA-N 237.284 1.107 0 40 BDAB CC(C)CN(Cc1cc(N)nn1C)CC(C)C 408715265 AIZBSDDPMHZXIL-UHFFFAOYSA-N 238.379 2.116 0 40 BDAB CN(C)[C@@](C)(C(=O)O)c1ccc(F)c(F)c1 37357711 HWTXKPNKGZMTDL-LLVKDONJSA-N 229.226 1.826 0 40 BDAB COC(=O)[C@]1(C)C[C@@H](C)C(OC)(OC)C1 217895402 LCHHFKPTCILQLP-PSASIEDQSA-N 216.277 1.585 0 40 BDAB O=[N+]([O-])/C=C\c1cnn(-c2ccccc2)n1 33309326 XWAGGTZCMGAPQD-SREVYHEPSA-N 216.200 1.515 0 40 BDAB Cc1nc(N)ccc1[C@@H]1CCCCN1C=O 72218592 OFKYBMQCQVOZCW-NSHDSACASA-N 219.288 1.656 0 40 BDAB CCC[C@H](NCc1cnc(C)nc1)C(=O)O 218754641 KVLFADWULNFUID-JTQLQIEISA-N 223.276 1.128 0 40 BDAB O=C(O)c1ccn(CCC(F)(F)F)n1 70914219 XMSUVTNRSBZIEM-UHFFFAOYSA-N 208.139 1.534 0 40 BDAB Cc1ncc(-c2noc(-c3cnco3)n2)cn1 216620136 HRLRGZUWNIDRIG-UHFFFAOYSA-N 229.199 1.490 0 40 BDAB COC(=O)[C@@H]1CC=CCN1C(=O)OC(C)(C)C 36373745 VFGXZEMSDNAXQZ-VIFPVBQESA-N 241.287 1.725 0 40 BDAB O=C(O)c1nc(-n2cnnc2)ccc1Cl 72210116 QQPZGQBETJKKGY-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB c1cc2occc2c(N2CCOCC2)n1 79598640 JDXRSZNJVVCVLB-UHFFFAOYSA-N 204.229 1.664 0 40 BDAB OCC[C@H](CCN1CCOCC1)c1ccccc1 217799782 LFIRDFCCLFIAAB-HNNXBMFYSA-N 249.354 1.875 0 40 BDAB O=C(O)c1c(F)ccc2c1OC(F)(F)O2 34521047 OLJDJOQBABCLND-UHFFFAOYSA-N 220.102 1.845 0 40 BDAB COC(=O)COC(=O)c1cccc2cc[nH]c12 76873195 WVICPJSCDNLGSA-UHFFFAOYSA-N 233.223 1.498 0 40 BDAB COC(=O)Cc1cccc2cnccc12 72207096 SVFDHVXOUIKKJP-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB c1cc(-c2noc(C3CNC3)n2)cs1 74934413 KAVMGWKXJGWDBG-UHFFFAOYSA-N 207.258 1.485 0 40 BDAB OC1(c2ccc(C(F)(F)F)cc2)CNC1 84351585 UYDPXQNOHUCMLP-UHFFFAOYSA-N 217.190 1.496 0 40 BDAB Cc1cc(N2CCN(C)CC2)cc(C)c1N 84491732 CRFMCFIAIWJIFE-UHFFFAOYSA-N 219.332 1.637 0 40 BDAB Cc1ccc([C@@H](C)N2C[C@@H](C(=O)O)CC2=O)cc1 42340688 DAIHDMJBSUBOAG-PWSUYJOCSA-N 247.294 1.989 0 40 BDAB Cc1cc2c(cc1F)[C@H](O)C[C@H](C(=O)O)O2 85399679 DCSFCKKEQAOZKQ-PSASIEDQSA-N 226.203 1.403 0 40 BDAB Cc1ccc(C(=O)N2[C@@H](C)COC[C@@H]2C)cn1 98012934 NLLPCWSEYLRLGW-QWRGUYRKSA-N 234.299 1.639 0 40 BDAB CCN1CCN(Cc2ccc(C(=O)O)cc2)C1=O 96517274 RJGWZRVSNQZYAQ-UHFFFAOYSA-N 248.282 1.642 0 40 BDAB Cc1nc(NC2CC2)sc1C(=O)NC1CC1 36353914 IPRXWXSPDZOLJO-UHFFFAOYSA-N 237.328 1.918 0 40 BDAB O=S(=O)(CC1CCOCC1)N1CCCCC1 98013601 MPMDQNKUUVCEQW-UHFFFAOYSA-N 247.360 1.229 0 40 BDAB CCCc1nc(Cn2cc(N)cn2)cs1 96526522 HFMJDPFHBNNGAX-UHFFFAOYSA-N 222.317 1.923 0 40 BDAB CC(C)N(CC(=O)O)[C@@H]1CCCC[C@H]1N(C)C 248095025 ZANVSWOMLJAJEM-VXGBXAGGSA-N 242.363 1.654 0 40 BDAB CCc1nnc(CN[C@@H](C)Cn2cc(C)cn2)o1 69531936 AHDUEPAZFBNJMG-JTQLQIEISA-N 249.318 1.315 0 40 BDAB c1ncc2c(n1)CN(C[C@@H]1CCCCO1)CC2 69538689 QLVPAQIOBRANAC-LBPRGKRZSA-N 233.315 1.404 0 40 BDAB Cc1cc(NCCCO)ncc1Br 42783954 LBOSPYQIUZFLMH-UHFFFAOYSA-N 245.120 1.947 0 40 BDAB in-vitro COc1cc(-c2noc(-c3ccon3)n2)ccn1 73340996 LWJTUMPRAKAEIY-UHFFFAOYSA-N 244.210 1.795 0 40 BDAB Cc1ccncc1NC(=O)C(F)(F)F 82432166 XEANSVLDCCFVLI-UHFFFAOYSA-N 204.151 1.891 0 40 BDAB in-vitro COc1ccc([C@H](OC)C(=O)O)c(OC)c1 71602641 PRWZUFAXUZDJGH-JTQLQIEISA-N 226.228 1.476 0 40 BDAB CSC[C@@](C)(O)CNc1ccccn1 96453717 NDCKQWOBXBMBCC-JTQLQIEISA-N 212.318 1.608 0 40 BDAB COC(C)(C)C(=O)N[C@@H]1CSC1(C)C 306955403 QGDNHYRWOHFNKG-SSDOTTSWSA-N 217.334 1.422 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](N)[C@H]21 514269647 LKFGPMRVNCQJHB-VGMNWLOBSA-N 212.293 1.343 0 40 BDAB C[C@@H]1N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 238397975 QYYZYCFTSSDRPU-XHNCKOQMSA-N 212.293 1.214 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNCC[C@H]21 263619828 FIXKSCLVBGKPPJ-GMTAPVOTSA-N 240.347 1.899 0 40 BDAB CC(C)[C@]1(C)O[C@@H](COC(N)=O)CS1 5384582 CYKWIYJJMUJLTM-IONNQARKSA-N 219.306 1.586 0 40 BDAB C[C@@H]1CN(C(=O)Nc2ccccc2)CCO1 12906169 CZLZXSIXSSWECV-SNVBAGLBSA-N 220.272 1.939 0 40 BDAB COC(=O)C(=O)CC(=O)c1ccc(F)cc1F 100867263 UIRFNQFIPCZPBT-UHFFFAOYSA-N 242.177 1.280 0 40 BDAB in-vitro O=C(Nc1c[nH]ccc1=O)C1CCCC1 34632885 BWDMHTXRPWMNML-UHFFFAOYSA-N 206.245 1.504 0 40 BDAB COC(=O)c1ccc(CNC(=O)C2CCC2)o1 227154158 OGYXLRVTLGJFCF-UHFFFAOYSA-N 237.255 1.483 0 40 BDAB O=C1Cc2cc(NC(=O)C3CCC3)ccc2N1 38714720 ULGKAQNKGIBUSO-UHFFFAOYSA-N 230.267 1.920 0 40 BDAB CNC(=O)c1cccn(Cc2ccccc2)c1=O 95377392 FPNFBPWMDHIOEK-UHFFFAOYSA-N 242.278 1.256 0 40 BDAB CCn1ccn(-c2cc(C)ccc2C)c(=O)c1=O 2086938266 DIPZSYSOMIAEGZ-UHFFFAOYSA-N 244.294 1.636 0 40 BDAB CCOC(=O)c1csc(NC(=O)CC)n1 4031939 AMEUZLDSEOROIL-UHFFFAOYSA-N 228.273 1.668 0 40 BDAB O[C@@H]1CC[C@H]1Nc1cc(C2CC2)ncn1 585298284 SKYWUQNPISCHEW-PSASIEDQSA-N 205.261 1.289 0 40 BDAB O=C1NCC[C@H]1Oc1cc(C(F)(F)F)ccn1 585654131 DDZHLCOWVUWCHX-SSDOTTSWSA-N 246.188 1.368 0 40 BDAB Cc1ccc(C)c(C(=O)N2CC[C@@H](CN)C2)c1 50246159 KJHMHAAUELOAOR-LBPRGKRZSA-N 232.327 1.724 0 40 BDAB O=C1NCC/C1=C\c1ccc2c(c1)OCO2 17607 IJPPHWXYOJXQMV-WEVVVXLNSA-N 217.224 1.319 0 40 BDAB COc1ccc(CCNC(=N)NC2CC2)cc1 52041034 ODZYXKSCDQAKJF-UHFFFAOYSA-N 233.315 1.514 0 40 BDAB C/C(=N\NC(=O)CO)c1ccccc1Cl 25237 HYGXARKQZYBDIW-KPKJPENVSA-N 226.663 1.173 0 40 BDAB Cc1cc(N)nc(S[C@@H](C)CN(C)C)n1 119256 ROGJPTJVNYZJBP-QMMMGPOBSA-N 226.349 1.409 0 40 BDAB Cc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1 249050 CBRJMHNWUUTCDW-SNVBAGLBSA-N 222.240 1.713 0 40 BDAB C[C@H](CC(N)=O)NC[C@H](C)c1ccccc1 78739037 KLPTWIHQIKNYJX-WDEREUQCSA-N 220.316 1.644 0 40 BDAB CCn1nccc1CN1CCCSCC1 97375240 ZOXGDCZKFRCGAV-UHFFFAOYSA-N 225.361 1.842 0 40 BDAB COc1cc(C)cc(C=O)c1OC(C)=O 1686364 BMYOCRLRSVEJRP-UHFFFAOYSA-N 208.213 1.741 0 40 BDAB O=C(O)c1ccc(CNC(=O)C2CCC2)cc1 2758485 DSHQMDOYVWBAAW-UHFFFAOYSA-N 233.267 1.801 0 40 BDAB CC(C)COC[C@H](O)CNCc1ccccc1 26897869 CGXXPDXKMSVIBS-CQSZACIVSA-N 237.343 1.810 0 40 BDAB O=C(c1ccccc1O)N1CCSCC1 20257489 YYVSZCQXFUMKSR-UHFFFAOYSA-N 223.297 1.581 0 40 BDAB COc1ccc(N[C@@H]2CCCCNC2=O)cc1 12538187 TVPSNBCNDLEPMJ-GFCCVEGCSA-N 234.299 1.776 0 40 BDAB CNCC(=O)Nc1ccccc1Br 3298515 LAFVOZYTKJEPJQ-UHFFFAOYSA-N 243.104 1.607 0 40 BDAB in-vitro O=C1[C@@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2 102145499 TYGFNYVBAIHYBE-VXGBXAGGSA-N 245.278 1.844 0 40 BDAB O=C(COCc1ccccc1)Nc1cc[nH]n1 42414190 LDIQXHCNGAXEQT-UHFFFAOYSA-N 231.255 1.565 0 40 BDAB O=C(c1c[nH]c2ccccc12)N1CCC[C@H]1CO 42433728 PECDMTFUXHNIGO-JTQLQIEISA-N 244.294 1.765 0 40 BDAB COCC(=O)NCCCN1CCCCCC1 57288871 PATNPFWUTBBLMY-UHFFFAOYSA-N 228.336 1.015 0 40 BDAB Cn1cc(C(=O)O)c(OCc2ccccc2)n1 26253643 ABQJUFVNUCZVDM-UHFFFAOYSA-N 232.239 1.697 0 40 BDAB Cc1nc(CN2CCC[C@H]2CO)cs1 50113576 XECVMWMUENXEDY-JTQLQIEISA-N 212.318 1.408 0 40 BDAB CCc1nc(C(=O)O)nn1-c1ccccc1F 36879355 SHPQOEGKCZGHBN-UHFFFAOYSA-N 235.218 1.667 0 40 BDAB in-vitro O=C(O)c1sncc1Br 62721071 XIAKLOIPEFTZAT-UHFFFAOYSA-N 208.036 1.604 0 40 BDAB O=C(O)[C@H]1C[C@H]2C(c3ccccc3)=NO[C@@H]2C1 6222884 VSFAUFULKMAMRL-HBNTYKKESA-N 231.251 1.900 0 40 BDAB NC(=O)COc1ccc(F)cc1Br 6231084 LRTOFKFCBIUPJC-UHFFFAOYSA-N 248.051 1.452 0 40 BDAB Cc1cccc(C(=O)OCC(=O)NC(C)C)c1C 6422531 VOGASKBFZCEVFT-UHFFFAOYSA-N 249.310 1.985 0 40 BDAB COc1ccccc1C1=NO[C@](C)(C(=O)O)C1 4512128 RZPURKNJWQOWGU-LBPRGKRZSA-N 235.239 1.663 0 40 BDAB COC(=O)C(C)(C)CN[C@H]1CC[C@H](C)C1 96005934 JGCUQQWTFCIAMA-UWVGGRQHSA-N 213.321 1.964 0 40 BDAB CCCCN[C@@H](C(=O)OCC)[C@H]1CCCOC1 96007171 XZSOCJXCTKVORG-NWDGAFQWSA-N 243.347 1.734 0 40 BDAB O=C(O)[C@@H]1CS[C@H](/C=C/c2ccccc2)N1 5515241 AVCZCIMDECJOPA-FQLSZKSXSA-N 235.308 1.816 0 40 BDAB O=c1ccc2ccc(OC3CCNCC3)cc2o1 14631960 VTTROTSDBGKBIX-UHFFFAOYSA-N 245.278 1.924 0 40 BDAB Cc1noc(C)c1S(=O)(=O)NC1CCCC1 4968792 BABCKEGNCKHQEN-UHFFFAOYSA-N 244.316 1.512 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1ccc(Cl)cc1 7444175 PVQXYKIAPHKJJV-QMMMGPOBSA-N 226.707 1.646 0 40 BDAB CCCN1CN=C(S)N(C[C@H]2CCCO2)C1 19922972 IZBZBDKHJOXDFH-SNVBAGLBSA-N 243.376 1.394 0 40 BDAB O=C1CC[C@@H](C(=O)N(C2CCCC2)C2CC2)N1 69918718 JERWKBVTSODDHS-NSHDSACASA-N 236.315 1.199 0 40 BDAB Cc1n[nH]c(Nc2ccccc2F)nc1=O 8767518 ANTLFTIRBJIKPW-UHFFFAOYSA-N 220.207 1.356 0 40 BDAB O=C(O)c1cccn(Cc2ccc(F)cc2)c1=O 8769008 KFUPGHOUJJNVJQ-UHFFFAOYSA-N 247.225 1.734 0 40 BDAB CC(C)=C[C@H]1[C@H](C(=O)NCc2cn[nH]n2)C1(C)C 97011255 BOGYLNNCEJOBKP-WDEREUQCSA-N 248.330 1.659 0 40 BDAB COCCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 72230367 JFMOOWPVGHNOCH-HBNTYKKESA-N 249.376 1.377 0 40 BDAB NC(=O)[C@@H]1CCCC[C@@H]1NCc1ccccc1 97113847 WSHSBIGTBPXKGQ-OLZOCXBDSA-N 232.327 1.820 0 40 BDAB COC(=O)c1coc(C(=O)OC[C@H]2C[C@H]2C)c1 97136905 GOUROMAUMOLVPE-HTQZYQBOSA-N 238.239 1.879 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)NCCCO)C1(C)C 97176338 MXCVETNJCIBALM-GHMZBOCLSA-N 225.332 1.723 0 40 BDAB C[C@@H]1CC(C)(C)C[C@@](CO)(NCCCO)C1 84686134 VEQYPHJTDIRONH-YPMHNXCESA-N 229.364 1.536 0 40 BDAB CSc1ccc(C(=O)N(C)[C@@H](C)CO)o1 95450648 GKUFJZWKHITMKX-ZETCQYMHSA-N 229.301 1.454 0 40 BDAB COc1cc(Br)nc(OC)c1 98177702 XFLBSQOJFFKGBY-UHFFFAOYSA-N 218.050 1.861 0 40 BDAB C[C@@H](CNS(C)(=O)=O)c1ccsc1 74979478 VTGDEHHOHIHDMP-ZETCQYMHSA-N 219.331 1.401 0 40 BDAB O=C(NC1CCC1)[C@H]1CC12CCNCC2 69792364 AMTSJEDQZROCGZ-SNVBAGLBSA-N 208.305 1.045 0 40 BDAB CC(C)(C)Nc1ccc(C(N)=O)cc1N 35330881 RFSOHFUWABBQMC-UHFFFAOYSA-N 207.277 1.578 0 40 BDAB Cc1cccnc1NC(=O)C(F)(F)F 1402655 CNWFEAZQLVGXJU-UHFFFAOYSA-N 204.151 1.891 0 40 BDAB biogenic CCSc1nnc(NS(C)(=O)=O)s1 75259711 VYBQOPIJPJTSJY-UHFFFAOYSA-N 239.347 1.022 0 40 BDAB Cc1cc([C@@H]2CCCCN2C=O)c[nH]c1=O 72217989 CRHYOYWYKHIDSB-NSHDSACASA-N 220.272 1.367 0 40 BDAB NC(=O)c1ccc(F)c(OC(F)(F)F)c1 39712947 KHNZXOOUADEPOC-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB O=C(O)c1nc2cc(Br)ccn2n1 211096467 YNFBLDYSSODNMH-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB Cc1ccc(N)c(N)c1Br 75601777 CTIPXZGAKLIGTE-UHFFFAOYSA-N 201.067 1.922 0 40 BDAB Cc1ccc(C(=O)OCCC(=O)N(C)C)s1 78442635 MLCYJXGFGIQRQL-UHFFFAOYSA-N 241.312 1.692 0 40 BDAB c1cnc(Nc2nccc([C@H]3CCCN3)n2)cn1 72376736 JEXVJEIJFYLILV-SECBINFHSA-N 242.286 1.435 0 40 BDAB COc1ccc(CN[C@@H]2CCC[C@@H]2O)cn1 62070738 DVSAWAQGAUGMMN-MNOVXSKESA-N 222.288 1.093 0 40 BDAB C[C@H](N)C(=O)N(C1CC1)[C@H](C)c1nccs1 79436394 XPRITXJMSHFDKO-JGVFFNPUSA-N 239.344 1.542 0 40 BDAB C[C@@H](O)c1cn(Cc2ccc(F)cc2)nn1 72155781 YKRBNKUQFRWTNW-MRVPVSSYSA-N 221.235 1.519 0 40 BDAB NCc1ccc(-c2ccccc2C(N)=O)cc1 67695736 FXHAIKDYESSUBO-UHFFFAOYSA-N 226.279 1.911 0 40 BDAB CC(C)N(CC(=O)O)[C@@H](C)c1cnccn1 79435971 KZAKNMSMCUNMKY-VIFPVBQESA-N 223.276 1.333 0 40 BDAB Cc1nc2c(n1[C@H]1CCNC1)CCCC2 76095351 UUPMBIKPSSWRNM-JTQLQIEISA-N 205.305 1.605 0 40 BDAB CC(C)(I)CCO 218791157 FYHVUJFZRFUYDJ-UHFFFAOYSA-N 214.046 1.582 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C[C@@H](O)CNC2CC2)C1 216250340 SRGZXIQVTVCGOL-WZRBSPASSA-N 226.364 1.077 0 40 BDAB O[C@H]1CCNC[C@H]1Cc1ccc(Cl)cc1 71532593 SFTBSHONMMDZSN-PWSUYJOCSA-N 225.719 1.853 0 40 BDAB CC(C)OCCCNC(=O)[C@H]1CCCN(C)C1 72796592 MRPGBPSFZNVEMR-LBPRGKRZSA-N 242.363 1.260 0 40 BDAB NCc1ccc([C@@H]2CNC(=O)C2)c(Cl)c1 199775404 RACIOHXTZMLEFQ-QMMMGPOBSA-N 224.691 1.402 0 40 BDAB CCO[C@H]1C[C@H](N(C)CC(=O)O)C1(CC)CC 225475831 CEDKGQGZXQTPKS-QWRGUYRKSA-N 243.347 1.987 0 40 BDAB Cn1c(C2CCNCC2)nc2cccnc21 45796262 LMHNUMHJYFEULQ-UHFFFAOYSA-N 216.288 1.435 0 40 BDAB COc1ccc2c(c1)[C@H](C(=O)O)CCO2 41217079 AJPHXXMOQFVTFQ-MRVPVSSYSA-N 208.213 1.646 0 40 BDAB C[C@H](N)c1nc2cnccc2n1C1CC1 84132743 WWMRRMVFDUHYCU-ZETCQYMHSA-N 202.261 1.786 0 40 BDAB CCN(CC)CCNCc1cnn(C)c1C 86551866 GEQBAOXHENINEG-UHFFFAOYSA-N 224.352 1.160 0 40 BDAB C[Si](C)(C)c1nc(C(=O)O)cs1 230490099 NTNRMEDIGFHKCP-UHFFFAOYSA-N 201.323 1.387 0 40 BDAB CC(C)(C)OC(=O)N1CCC2CC1(CO)C2 95743519 OQCHKVPEOKIZDO-UHFFFAOYSA-N 227.304 1.768 0 40 BDAB NC(=O)c1csc(C(=O)OCCCF)c1 96422147 JWMYBWLTOAMZTE-UHFFFAOYSA-N 231.248 1.363 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@H]1CCCCN1 96524002 AVLPGGHLBRXMBI-CYBMUJFWSA-N 236.363 1.302 0 40 BDAB CN(c1ccc2c(c1)CCO2)S(C)(=O)=O 98019367 PIQXYVMKEHVUOP-UHFFFAOYSA-N 227.285 1.017 0 40 BDAB CC(=O)O[C@@H](C(=O)OCl)c1ccccc1 95863239 XMKWJFIOTWPHGJ-SECBINFHSA-N 228.631 1.988 0 40 BDAB CCS(=O)(=O)c1cnc(N)nc1C(C)(C)C 96533105 JOBXJLMGLRTKEY-UHFFFAOYSA-N 243.332 1.150 0 40 BDAB Cc1occc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2 96058537 QIVHNNPFFRYNAZ-MNOVXSKESA-N 234.299 1.555 0 40 BDAB CC[C@H](C(=O)OC)c1csc(N)n1 231149511 QCXXSAHGPWPQKN-YFKPBYRVSA-N 200.263 1.392 0 40 BDAB Cc1n[nH]cc1CN1CCC[C@H]1c1ccncn1 257272833 NEBUDXGVAFQHNJ-ZDUSSCGKSA-N 243.314 1.845 0 40 BDAB COc1cccc(N2CCN[C@H](C)C2=O)c1 16944523 QYZQFFWCHUDOIS-SECBINFHSA-N 220.272 1.020 0 40 BDAB in-vitro COC(=O)C[C@H]1C(=O)Nc2ccccc21 100070489 OEGSDTIXVSKASM-MRVPVSSYSA-N 205.213 1.285 0 40 BDAB c1nc(-n2nc(C3CC3)cc2C2CC2)n[nH]1 634607911 LLULSCLJYRCXEU-UHFFFAOYSA-N 215.260 1.745 0 40 BDAB C[C@H]1N=CC(Br)=CN1[N+](=O)[O-] 299803695 UECMUTARVSEIGU-BYPYZUCNSA-N 220.026 1.147 0 40 BDAB CCOC(=O)c1cn(C)nc1CN(CC)CC 575441614 ZRNOWUDYBHFQRK-UHFFFAOYSA-N 239.319 1.439 0 40 BDAB CCOC(=O)Cn1nc(C2CC(C)C2)cc1O 575421743 AWBHNLJNICICKE-UHFFFAOYSA-N 238.287 1.665 0 40 BDAB CN(CCN1CCOC1=O)Cc1ccccc1 65606348 UZPVRDWCSUUFHJ-UHFFFAOYSA-N 234.299 1.571 0 40 BDAB CCCn1ncc(N)c1C(=O)NC1CCCC1 685936026 APDVHZWXVWTCNX-UHFFFAOYSA-N 236.319 1.548 0 40 BDAB Cn1cc(-c2ccc(CCN)cc2)cn1 33428470 RBPTVMJBOHDNCT-UHFFFAOYSA-N 201.273 1.588 0 40 BDAB NS(=O)(=O)c1csc2ccccc12 39415369 BJVAENLIIOACPY-UHFFFAOYSA-N 213.283 1.549 0 40 BDAB in-vitro N[C@H]1[C@H]2CC[C@@H]1Cc1ccc(O)cc1C2 95917827 JUTSTHKGWLUHLG-GBIKHYSHSA-N 203.285 1.844 0 40 BDAB CCC1(CC)[C@H](NC[C@@H](C)O)C[C@H]1OC 95987733 YKJRALUXLKEMFP-GMTAPVOTSA-N 215.337 1.551 0 40 BDAB COC[C@@H](O)CN(C)Cc1ncc(C(C)C)o1 96424657 JLQRTVWPIGVYAZ-JTQLQIEISA-N 242.319 1.237 0 40 BDAB C[C@H](C(=O)O)[C@H]1CC[C@@H](C)[C@@H]1C(=O)O 100778221 OIFCPZGZZQQDNO-CWKFCGSDSA-N 200.234 1.454 0 40 BDAB endogenous,in-man CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C(=O)O)C[C@H]21 258336227 SUXGWDQNDLINIH-HRDYMLBCSA-N 241.287 1.717 0 40 BDAB Cc1ccc2[nH]c(C)c/c(=N\CCO)c2c1 13042881 FMKFFZKRJPJGGU-UHFFFAOYSA-N 216.284 1.678 0 40 BDAB COC(=O)[C@@H]1C[C@H](C)N1C1CCCCC1 5464844 WDIDDUQBKWESQH-ONGXEEELSA-N 211.305 1.955 0 40 BDAB Cc1sc2nc(CN(C)C)[nH]c(=O)c2c1C 5695591 WQLSQPZIXFIPCX-UHFFFAOYSA-N 237.328 1.663 0 40 BDAB C[C@H]1NC(N2CCOCC2)=Nc2ccccc21 5722418 DQUKSPJSMVJPLS-SNVBAGLBSA-N 231.299 1.671 0 40 BDAB COCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12 5743031 HFNRVGNQFRTRRF-NWDGAFQWSA-N 241.331 1.441 0 40 BDAB Nc1ccc2ncn(C3CC3)c(=O)c2c1 11848642 IGEQSNIBWNVBBV-UHFFFAOYSA-N 201.229 1.314 0 40 BDAB O=C(Cc1ccccn1)Cc1ccccn1 13281519 YVWBDMCJRQQEDM-UHFFFAOYSA-N 212.252 1.831 0 40 BDAB Cn1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)n1 15933466 UMSNBPXXRMGAKT-RKDXNWHRSA-N 249.270 1.026 0 40 BDAB CC(=O)O[C@H]1CCC[C@@H](OC(C)=O)C1 17315480 PIAZUOCNDRREHF-AOOOYVTPSA-N 200.234 1.424 0 40 BDAB Cc1nccc(OC2CCN(C)CC2)n1 585652599 PSMWADNRSOTYTJ-UHFFFAOYSA-N 207.277 1.258 0 40 BDAB O=C(NC1CC1)C1CCN(C2CCC2)CC1 374283237 JRTIVKCDWHWGHE-UHFFFAOYSA-N 222.332 1.530 0 40 BDAB C[C@@H](CCO)NC(=O)OCc1ccccc1 34453429 ZLDCAJWAPVPCFY-JTQLQIEISA-N 223.272 1.684 0 40 BDAB COCCOCCCNC(=O)C1[C@@H]2CCC[C@@H]12 101474101 ZNCURHCJRPSNEX-GHMZBOCLSA-N 241.331 1.202 0 40 BDAB Cc1ccc(N2CCN(C(N)=O)CC2)cc1 386749 RPGNTUSRXJXNEC-UHFFFAOYSA-N 219.288 1.196 0 40 BDAB CNC(=O)c1cnn(-c2cccc(C)c2)c1C 32753127 ZTNCBNHXRYESFE-UHFFFAOYSA-N 229.283 1.849 0 40 BDAB COc1ccccc1CNC(=O)c1cccn1C 32962437 HGIUXEILCLCVNT-UHFFFAOYSA-N 244.294 1.964 0 40 BDAB O=C(CCN1CCC(O)CC1)Nc1ccccc1 22199057 PNWTZAXYOLQXJM-UHFFFAOYSA-N 248.326 1.472 0 40 BDAB COC(=O)[C@H]1N=C(c2ccccc2)O[C@@H]1C 120348 YBKQIWQAEPMIFG-SCZZXKLOSA-N 219.240 1.394 0 40 BDAB CC(C)(C)C(=O)NCCCn1ccnc1 2772218 NCQJZZZAIUUMLM-UHFFFAOYSA-N 209.293 1.436 0 40 BDAB O=C(NCCO)C1=Cc2ccccc2OC=C1 12274540 FXEGQXAHVNZBPT-UHFFFAOYSA-N 231.251 1.085 0 40 BDAB biogenic O=C(NC1(C(=O)O)CCCC1)c1ccccc1 1848206 DQPDOERYCCIMKH-UHFFFAOYSA-N 233.267 1.814 0 40 BDAB in-vitro CCOC(=O)C/C=C\CC(=O)OCC 4974790 YIDKJPKYCLMJQW-WAYWQWQTSA-N 200.234 1.449 0 40 BDAB CNc1ccccc1C(=O)Nc1ncccn1 6027150 RHYUJCVSCJQOSR-UHFFFAOYSA-N 228.255 1.771 0 40 BDAB CCCNC(=O)C(=O)NCCC1CCCCC1 6879521 WFMILFKQBZRGEL-UHFFFAOYSA-N 240.347 1.599 0 40 BDAB NC[C@H]1[C@@H]2CN(Cc3ccsc3)C[C@H]12 107745730 RHPXRZWAHORCFY-RTCCRHLQSA-N 208.330 1.385 0 40 BDAB COCCCNC(=O)c1ccc(N)cc1Cl 8732469 LQMMMBVBALLOQK-UHFFFAOYSA-N 242.706 1.689 0 40 BDAB C[C@H](O)CNC(=O)c1ccccc1C(F)(F)F 35107419 BNXOZDJIHQVQDV-ZETCQYMHSA-N 247.216 1.816 0 40 BDAB Cc1cc(Cl)ccc1S(N)(=O)=O 1708340 GVLBNAYYKLMCSH-UHFFFAOYSA-N 205.666 1.296 0 40 BDAB CCn1nc(C(=O)OC)c2ccccc2c1=O 3249556 BGSAXKXIRNJTRI-UHFFFAOYSA-N 232.239 1.203 0 40 BDAB Cc1c(NCc2cnn(C)c2)cnn1C 20350901 SBTFUFRGYSILGF-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB Cc1cccc(CC(=O)N2CC[C@@H](N)C2)c1 52136909 SBBWZBURPACJNU-GFCCVEGCSA-N 218.300 1.097 0 40 BDAB Cc1nn(C(C)C)c2[nH]c(=O)cc(C(=O)O)c12 35655613 MDWOQBMDDFJUOR-UHFFFAOYSA-N 235.243 1.312 0 40 BDAB O=c1c2ccc(F)cc2ccn1CCCO 57871148 FOAWZZWBUSEPTF-UHFFFAOYSA-N 221.231 1.523 0 40 BDAB COC(=O)c1cccc(N2C(=O)CCC2=O)c1 57528427 HCPCWKKBZJRQGB-UHFFFAOYSA-N 233.223 1.127 0 40 BDAB CCCCCCNC(=O)[C@H]1CCCNC1 36204097 DMJRQHBYFYECHJ-NSHDSACASA-N 212.337 1.683 0 40 BDAB in-vitro CCNS(=O)(=O)c1cccc(Cl)c1F 37064490 KOAPGLXZAOYXQV-UHFFFAOYSA-N 237.683 1.777 0 40 BDAB CC(=O)N[C@@H](C)C(=O)NCc1ccc(C)cc1 12853773 OPQKDARMCMCKJY-JTQLQIEISA-N 234.299 1.136 0 40 BDAB CO[C@@H](C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 49095274 HCJGOZDIDFEHKZ-IUCAKERBSA-N 247.298 1.775 0 40 BDAB Cc1nc(CSCC(=O)NC2CC2)cs1 9040305 AJFOLIQGMBJZJB-UHFFFAOYSA-N 242.369 1.963 0 40 BDAB CCC[C@H](C)CC(=O)N[C@H](C)C(=O)N(C)C 84740116 XDMAGHBZUDUSCU-VHSXEESVSA-N 228.336 1.406 0 40 BDAB C[C@@H](C[C@@H](O)c1ccco1)NCc1ncc[nH]1 95448847 XUHKVBLMBKXSIK-VHSXEESVSA-N 235.287 1.605 0 40 BDAB Cc1ccc2c(c1)CCCN2C(=O)CN 19479079 UECQPQKMCIIWIN-UHFFFAOYSA-N 204.273 1.233 0 40 BDAB C[C@@H](NC(=O)Nc1cn[nH]c1)c1ccncc1 65418325 PJJDSFBXXCSOPG-MRVPVSSYSA-N 231.259 1.687 0 40 BDAB CC(C)c1noc([C@H](C)SC[C@@H](O)CO)n1 95407572 GRDNQHIXKJZALY-YUMQZZPRSA-N 246.332 1.340 0 40 BDAB C1=CC[C@H]2CN(c3nccn4cnnc34)C[C@H]2C1 95404363 URLBVWGUXDYZEN-PHIMTYICSA-N 241.298 1.527 0 40 BDAB CCS(=O)(=O)Cc1ccsc1N 110771072 WDYCQKWNMIKDQO-UHFFFAOYSA-N 205.304 1.265 0 40 BDAB Cc1ccccc1CC(=O)NCC1(CO)CC1 96474216 GOTMGVNXOVBNCW-UHFFFAOYSA-N 233.311 1.426 0 40 BDAB CCOC(=O)NCC(=O)c1ccccc1 18193662 VPELHQOITYTTLT-UHFFFAOYSA-N 207.229 1.615 0 40 BDAB CCCOCC(=O)Nc1cccc(C(=O)O)c1 95955649 YTEJACUXSMCMJS-UHFFFAOYSA-N 237.255 1.750 0 40 BDAB C[C@H]1CN(C(=O)c2ncccc2O)C[C@@H]1C 85696609 BUFBXKYGCYDRMJ-IUCAKERBSA-N 220.272 1.515 0 40 BDAB Cc1noc([C@H](C)ONC(=O)C2CCCC2)n1 72290396 XXJIRPOXPBMDAO-ZETCQYMHSA-N 239.275 1.677 0 40 BDAB COC(=O)/C=C/COc1ccc(C)nc1N 72233365 VLRBLKLQSQDEKK-ONEGZZNKSA-N 222.244 1.080 0 40 BDAB COC(=O)[C@@H](NCc1ccco1)C(C)C 22123424 RCUKNXVWBFFDBV-JTQLQIEISA-N 211.261 1.567 0 40 BDAB C[C@@H]([C@H](N)c1ccc(F)cc1)S(C)(=O)=O 75418418 ALCYFFYWNBELAH-XVKPBYJWSA-N 231.292 1.259 0 40 BDAB COCCOc1cc(N)ccc1Cl 70533901 YWXRPNPQRVIHAG-UHFFFAOYSA-N 201.653 1.947 0 40 BDAB COCCO[C@@H]1CN[C@H](CC(C)C)C1 217864880 JGNBTESGAWQZKP-MNOVXSKESA-N 201.310 1.426 0 40 BDAB Cc1ccc([C@H](CN)N2CC[C@H](C(=O)O)C2)cc1 35622868 FSKYQMYLIYKANW-STQMWFEESA-N 248.326 1.401 0 40 BDAB CC(=O)N1CCC[C@H]1c1c[nH]c(=O)c(C)c1 72217951 AZTUGZPRVKPJFX-NSHDSACASA-N 220.272 1.367 0 40 BDAB CC[C@H]1CCC[C@H](NC(=O)NOC)C1 77527117 SVMAKLOJRXJTGV-IUCAKERBSA-N 200.282 1.816 0 40 BDAB Nc1ccc([C@@H]2CCNC(=O)C2)c(Cl)c1 199777012 WSRCBJPNUTWCLC-SSDOTTSWSA-N 224.691 1.916 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(CC(C)C)C1 45952391 VUEHQGJOZSPWQZ-VIFPVBQESA-N 213.277 1.054 0 40 BDAB O=C(O)[C@@H]1CCN(C(=O)/C=C/c2ccco2)C1 62117544 MAGPYUACZDQKBA-CDAZIORVSA-N 235.239 1.226 0 40 BDAB CN(CCO)Cc1ccccc1Br 42221846 NQSRFQRVIZEMPW-UHFFFAOYSA-N 244.132 1.873 0 40 BDAB CC(C)(C)CC(=O)N1C[C@@H]2CNC[C@@H]2C1 85282576 JMNXDLONCZMYQI-AOOOYVTPSA-N 210.321 1.100 0 40 BDAB Cc1ccc(C)c(-n2cnc(CN)c2)c1 82531496 MSTUZAZDAKMKHZ-UHFFFAOYSA-N 201.273 1.948 0 40 BDAB CN(CC1CCOCC1)C1CCNCC1 42783292 HSTRRCCFFJDGRT-UHFFFAOYSA-N 212.337 1.097 0 40 BDAB CN(C)C(=O)c1ccccc1NC1CC1 234226116 RNDQLCAELOXQDX-UHFFFAOYSA-N 204.273 1.963 0 40 BDAB COc1ccc([C@H]2Cn3nncc3CO2)cc1 98212691 FTKWCVPSHKFECR-GFCCVEGCSA-N 231.255 1.558 0 40 BDAB C[C@H]1[C@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C 95093767 CSHNBDVNMQPTLV-GARJFASQSA-N 240.347 1.851 0 40 BDAB CC[C@H](CNCc1ccccc1)C(=O)O 91302497 LFPMJIUTXTWQGH-LLVKDONJSA-N 207.273 1.887 0 40 BDAB CCCCC(=O)N1CC[C@]2(CCOC2)C1 96051062 FVTNNXNCPZKFGG-LBPRGKRZSA-N 211.305 1.816 0 40 BDAB COCCN(CCCO)Cc1ccco1 51739034 UPTXFBOUSIPNQU-UHFFFAOYSA-N 213.277 1.110 0 40 BDAB CCNC(=O)c1c(N)cnn1C1CCCC1 685936146 HKJQJRIMYFCQJZ-UHFFFAOYSA-N 222.292 1.330 0 40 BDAB CN1CCN(C(=O)[C@@H]2CC=CCC2)CC1 32820003 JKHZOQOBMMQNJJ-LLVKDONJSA-N 208.305 1.117 0 40 BDAB Nc1ccc(Cl)c(N2C(=O)CCC2=O)c1 43493230 ZEJUHNYYNUBEAI-UHFFFAOYSA-N 224.647 1.576 0 40 BDAB CC(C)c1cccc(C[C@H](N)C(=O)O)c1 39643231 VHRDTJYORKPIGR-NSHDSACASA-N 207.273 1.764 0 40 BDAB CO[C@H](CNC(C)=O)c1ccc(C)s1 96385399 SDHVJGFZBBJYLR-SECBINFHSA-N 213.302 1.880 0 40 BDAB Cn1nc(-c2ccccc2)cc(C(=O)O)c1=O 82452145 VSRZLJZGLHBSPE-UHFFFAOYSA-N 230.223 1.146 0 40 BDAB CCNC1(CO)C2CC3CC(C2)CC1C3 82863419 ANMZDWXUFJQIOF-UHFFFAOYSA-N 209.333 1.783 0 40 BDAB C[C@H](N)c1cc(Br)ccn1 83283673 YHLYGLVEIPFADW-YFKPBYRVSA-N 201.067 1.864 0 40 BDAB O=C(OCC(F)F)c1cccc2c1OCCO2 69773941 HOLVOYWSIRHORG-UHFFFAOYSA-N 244.193 1.880 0 40 BDAB CC1(NC(=O)c2cncc(O)c2)CCC1 95979586 QPTJZPUMWOOECM-UHFFFAOYSA-N 206.245 1.460 0 40 BDAB COC[C@H](C)CN(C)C(=O)NC(C)(C)C 96469106 VDCAWZHZABXLTR-SECBINFHSA-N 216.325 1.709 0 40 BDAB Cc1cc(C(=O)N2CCOCC2)ncc1F 1889098154 HERNMQWUCDDUMQ-UHFFFAOYSA-N 224.235 1.002 0 40 BDAB Cc1n[nH]c(NC2CCCCCCC2)nc1=O 5009529 YLQUOPBNLZEJRY-UHFFFAOYSA-N 236.319 1.998 0 40 BDAB CCCCOCCOC[C@@H](O)COCCCC 5420365 HUZWPRPCAGDZDF-ZDUSSCGKSA-N 248.363 1.997 0 40 BDAB C[C@]1(c2ccccc2)N[C@H](C(=O)O)CS1 5722522 RZSNENYNJZGAPV-ONGXEEELSA-N 223.297 1.649 0 40 BDAB CC1(C)OC(=O)[C@@]2(O1)C(=O)[C@H]1CCCC[C@@]12C 5741762 DJUJGMNSXJSIFT-JCOFBHIZSA-N 238.283 1.814 0 40 BDAB Cc1ccc(O)c(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1 19837404 FLORTSPPDNKHLX-QWRGUYRKSA-N 249.310 1.950 0 40 BDAB c1n[nH]cc1-c1cnc(C[C@@H]2CCNC2)cn1 205691209 DRTLXNHHHAASCU-VIFPVBQESA-N 229.287 1.019 0 40 BDAB CCOC(=O)/C=C/SCCC(=O)OC 1625641 GCMJULZQSGRRNO-FNORWQNLSA-N 218.274 1.360 0 40 BDAB COc1ccc2c(c1OC)C(=O)O[C@@H]2NC1CC1 20227177 URJJTYQWRUMQOK-LBPRGKRZSA-N 249.266 1.625 0 40 BDAB CC(C)N(C)C(=O)CN1CCCC[C@@H]1[C@H](C)O 106791658 GPDBGZGOZCANGZ-NWDGAFQWSA-N 242.363 1.089 0 40 BDAB CCc1nc(C)cc(COC(C)=O)c1O 5586063 QRKSEZPZBBGKIO-UHFFFAOYSA-N 209.245 1.721 0 40 BDAB C/C(=C/C(=O)O)C(=O)NCc1ccc(C)cc1 100901918 UZMQMLGYXXYAJR-YFHOEESVSA-N 233.267 1.642 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(=O)C[C@H]1C2 100104333 ACKCXFPGKUJMPX-RKDXNWHRSA-N 225.288 1.975 0 40 BDAB c1cc(CNCCCN2CCCC2)ccn1 20128962 ZMHCQSIOYJEDGD-UHFFFAOYSA-N 219.332 1.657 0 40 BDAB Cc1cc(C)cc(N2C(=O)CCS2(=O)=O)c1 31773271 GNMNSXNSWIHSDK-UHFFFAOYSA-N 239.296 1.370 0 40 BDAB C[C@@H]1CN(C[C@H](O)c2ccccc2)C[C@@H](C)O1 31912435 SSOPCJHJRAAACK-BZPMIXESSA-N 235.327 1.829 0 40 BDAB C[C@@H](N)c1ccc(OCC(=O)NC2CC2)cc1 22168040 MZAOEPZAKJKWQD-SECBINFHSA-N 234.299 1.364 0 40 BDAB CN(C)c1nccc(N(C)Cc2ccco2)n1 77486025 PHSFBPSHZGZCPZ-UHFFFAOYSA-N 232.287 1.772 0 40 BDAB CO[C@@H](CN(C)C)C(Cl)(Cl)Cl 1557940 CHUOBFXMRRDKOO-YFKPBYRVSA-N 220.527 1.933 0 40 BDAB O=C1NC(=O)N2CCCO[C@@H]2[C@H]1c1ccccc1 1563725 ISKGXVOKNUUFDE-CMPLNLGQSA-N 246.266 1.068 0 40 BDAB c1cc2c(c(NC3=NCCO3)c1)CCC2 1639236 SQFANIIAUQAPRG-UHFFFAOYSA-N 202.257 1.973 0 40 BDAB CCOC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O 1728118 VLNFTGMIORIHCQ-ZJUUUORDSA-N 226.272 1.997 0 40 BDAB C[C@H]1CN(Cc2ccco2)C(=S)NC1=O 2045111 OCZQJMDIVUDYTJ-ZETCQYMHSA-N 224.285 1.132 0 40 BDAB CC(C)c1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1 3866558 VJDWGFZTNGFVTE-UHFFFAOYSA-N 245.282 1.231 0 40 BDAB CCOC(=O)Nc1cc(Cl)c2n[nH]nc2n1 4771845 NENONIMBTOPDRF-UHFFFAOYSA-N 241.638 1.575 0 40 BDAB C[C@H]1CNCCN1C[C@H](O)c1ccccc1 54374497 OFTPWUUIHZKGMS-AAEUAGOBSA-N 220.316 1.014 0 40 BDAB in-vitro CCOc1ccc(CNC[C@H](C)O)cc1OC 8324708 RNDLIFQSKMQGAG-JTQLQIEISA-N 239.315 1.564 0 40 BDAB C[C@@H](Oc1ccc(C(=O)O)cc1)C(=O)N(C)C 8982516 PDKUCNCBQKZYIC-MRVPVSSYSA-N 237.255 1.240 0 40 BDAB COC(=O)[C@@H](N)Cc1ccc(C)cc1C 57494900 KOTSKKYJFZLKQL-NSHDSACASA-N 207.273 1.346 0 40 BDAB CC(C)c1noc([C@@H](C)N2CCOCC2)n1 44583875 PPOGSEYDLMXMJU-SECBINFHSA-N 225.292 1.586 0 40 BDAB COc1ccc(C[C@H](C)N)c(OC)c1OC 2015688 LWDQPPLPHGXYLG-QMMMGPOBSA-N 225.288 1.602 0 40 BDAB in-vitro COC(=O)[C@H](O)[C@@H]1CC[C@H](C)C1(C)C 108359267 MRGRBKDXSNVYGY-XHNCKOQMSA-N 200.278 1.593 0 40 BDAB O=C(c1cccs1)N1CCN2CCC[C@@H]2C1 27932092 JLRSHULKQRCCMH-SNVBAGLBSA-N 236.340 1.668 0 40 BDAB O=C(O)[C@H]1CCN(c2ncnc3ccccc23)C1 62132915 BSQXSENNGMJZRL-VIFPVBQESA-N 243.266 1.541 0 40 BDAB O=C(O)/C=C/C(=O)O[C@H]1C[C@H]2CC[C@H]1C2 100006752 LYWHMRGFYPLVAT-YUBFUXFOSA-N 210.229 1.359 0 40 BDAB Cc1ccc([C@H](C)NC(=O)C2=NNC(=O)CC2)o1 37976473 RFJHZTNLVQLYFN-QMMMGPOBSA-N 249.270 1.031 0 40 BDAB CCCCN(CC(N)=O)C(=O)c1cccs1 45745928 SGPPONZCAPWKQR-UHFFFAOYSA-N 240.328 1.476 0 40 BDAB Cn1ccc(CNCc2cccc(F)c2F)n1 20349087 NDTGJOYPEZSAQQ-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB CC[C@H](C(=O)O)N(CC)Cc1ccccn1 87332121 FPBAFVBPVAUSNV-LLVKDONJSA-N 222.288 1.767 0 40 BDAB C[C@@H](Cc1ccccc1)NC(=O)/C=C\C(=O)O 103328554 PBKAUTSUBNRJGW-DMEOUFDRSA-N 233.267 1.375 0 40 BDAB CC1(C(=O)O)CCN(c2ncccn2)CC1 62843778 UONGMVUINCPQDX-UHFFFAOYSA-N 221.260 1.168 0 40 BDAB C=Cn1nnc(NC(=O)c2ccccc2Cl)n1 10119536 WRTFTBUJNYVRMZ-UHFFFAOYSA-N 249.661 1.679 0 40 BDAB Nc1ccc(-n2cncn2)cc1C(F)(F)F 22149085 CPUZEOVBHKLETM-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB Cn1nccc1CNCCc1ccccc1 20312168 YXUPGEQHOXVNOF-UHFFFAOYSA-N 215.300 1.752 0 40 BDAB O=C(O)C1(C2CCS(=O)(=O)CC2)CCC1 83077167 AHNMNBKMBYUPGW-UHFFFAOYSA-N 232.301 1.066 0 40 BDAB Cc1ccc(NC(=O)c2n[nH]nc2S)cc1 6009328 UDIGGFNRJWIGDI-UHFFFAOYSA-N 234.284 1.654 0 40 BDAB CN1CCN(CCCCNC2CCC2)CC1 97056994 AKPUWNTVJDPLOB-UHFFFAOYSA-N 225.380 1.156 0 40 BDAB O=C(O)c1cc(-c2cccs2)ncn1 71509956 GIAXHWSZGXALDY-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB COC(=O)CCCOc1ccc(C=O)cc1 19737432 PZKQCTYDJBHHNB-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB in-vitro O=S1(=O)CC[C@H](NCc2cccs2)C1 19772559 YPQKKLLKNACPMI-QMMMGPOBSA-N 231.342 1.025 0 40 BDAB in-vitro Cc1ccc2nc(Cl)c3nnnn3c2c1 4717572 LEFORVJLCSBHTR-UHFFFAOYSA-N 219.635 1.634 0 40 BDAB CC[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(C)=O 80118854 PNCJKTRJUZUFJU-VXGBXAGGSA-N 238.331 1.398 0 40 BDAB CC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1 67802677 IRYIEVNNJRRABT-JTQLQIEISA-N 242.319 1.522 0 40 BDAB CNC(=O)[C@H]1CCCN(c2cccc(F)n2)C1 71894540 VARSPSZTMDVAQY-VIFPVBQESA-N 237.278 1.183 0 40 BDAB CC(C)OC[C@H](O)CN(C)Cc1ccsc1 70186916 HCEOYVSUGCSYDI-GFCCVEGCSA-N 243.372 1.966 0 40 BDAB COCCn1c(-c2ccccc2C)noc1=O 69416851 SHDYPUFOGTWENI-UHFFFAOYSA-N 234.255 1.458 0 40 BDAB CC(C)CC(=O)N1CCC[C@@H]([C@H](C)N)C1 69725128 YJWPUCDOXDYKGG-WDEREUQCSA-N 212.337 1.618 0 40 BDAB CCC[C@H](C)CC(=O)OC[C@H]1CNC(=O)C1 95451893 GUQNUULFWRYOPY-VHSXEESVSA-N 227.304 1.492 0 40 BDAB COC(=O)CN1C[C@H](C)C(=O)Nc2ccccc21 98016034 KJPMVRWPDAMMFZ-VIFPVBQESA-N 248.282 1.254 0 40 BDAB CNC(=O)Nc1ccccc1O[C@@H]1CCOC1 98019342 NOEWBJGWKAUZIZ-SECBINFHSA-N 236.271 1.606 0 40 BDAB C[C@H](O)c1nc2cc(N)ccc2n1CCCO 9957553 PTCJZKPUUGAXEV-QMMMGPOBSA-N 235.287 1.054 0 40 BDAB Cc1noc([C@H](C)N2CCN(C)C[C@@H]2C)n1 89718533 GTAGSBKVJLOMTD-IUCAKERBSA-N 224.308 1.075 0 40 BDAB COC(C)(C)C[C@@H](C)N[C@H]1CCN(C)C1 42545299 BJBKCVVGFIFJTQ-MNOVXSKESA-N 214.353 1.484 0 40 BDAB O=C(O)Cn1cnc(-c2cccs2)cc1=O 61966046 NVPXJDBTBVMJAC-UHFFFAOYSA-N 236.252 1.056 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)n(C)n2)c(O)c1 408716196 JYBPQADWGSIHPX-UHFFFAOYSA-N 246.270 1.269 0 40 BDAB COC(=O)[C@@]1(N)CCCN(Cc2ccccc2)C1 37514731 RVOVJXXETIQTGF-CQSZACIVSA-N 248.326 1.153 0 40 BDAB biogenic CN(C)C(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 36636129 UZTVZAOJYMTJTR-TVYUQYBPSA-N 225.332 1.652 0 40 BDAB CCCNC(=O)C(=O)NC1CCC(CC)CC1 408708592 QYGRWOZSVZQILC-UHFFFAOYSA-N 240.347 1.598 0 40 BDAB Cc1c[nH]nc1C1CN(c2ncccn2)C1 72381833 NJRHWRQKMLTHHY-UHFFFAOYSA-N 215.260 1.112 0 40 BDAB c1cnc(C[C@@H]2CCN(c3cnccn3)C2)nc1 72381661 KQXNNMNXIOLABG-NSHDSACASA-N 241.298 1.336 0 40 BDAB C[C@@H]1CN(C(=O)[C@H]2CCCO2)C(C)(C)CO1 36075952 XZWXXRSSHUOAIM-NXEZZACHSA-N 227.304 1.191 0 40 BDAB CCOC(=O)c1cc2oc(C)c(C)n2n1 72226722 KYEMOPYNVVAWRL-UHFFFAOYSA-N 208.217 1.721 0 40 BDAB c1c[nH]c(CN2CC[C@@H](c3cc[nH]n3)C2)n1 72382066 WCZSUPZKZRAUBW-SECBINFHSA-N 217.276 1.122 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]([C@@H](N)C(=O)O)C2 216349541 WALVRSLOXOEXQZ-UOKLYIGXSA-N 211.305 1.861 0 40 BDAB CNc1ncccc1[C@H]1CCCCN1C=O 72212569 IKUIHEBCJCQYQH-LLVKDONJSA-N 219.288 1.807 0 40 BDAB CN(CCO)C[C@H]1CCN(Cc2ccccc2)C1 79393491 VTHPLPMGJMJYLY-OAHLLOKOSA-N 248.370 1.433 0 40 BDAB COc1ccc(N[C@@H]2CCC[C@H]2N)cc1 218874934 XXDNHQXVLGQASR-VXGBXAGGSA-N 206.289 1.987 0 40 BDAB CC(C)(C)OC(=O)CCNCc1ccncc1 47218966 GGISBGUWNWCRAX-UHFFFAOYSA-N 236.315 1.903 0 40 BDAB O=[n+]1cccc2oc3cccn(O)c3c21 138870986 TZAVSJPVSYPOAP-UHFFFAOYSA-N 203.177 1.539 0 40 BDAB Cn1c(CC(=O)O)nc2c(F)cccc21 40928841 CDQOQCQIUVBKQN-UHFFFAOYSA-N 208.192 1.340 0 40 BDAB CN1C=CC(c2ccccc2)=C[C@H](N)C1=O 76914438 XOPXUVCFZFAYJC-LBPRGKRZSA-N 214.268 1.383 0 40 BDAB CCOc1cc(N)c2nc(N)sc2c1 40544679 QCIAKVHZNMJVOS-UHFFFAOYSA-N 209.274 1.859 0 40 BDAB NC(=O)c1snnc1-c1ccc(F)cc1 225776786 WJJXRYFJHPIFBF-UHFFFAOYSA-N 223.232 1.443 0 40 BDAB CON(C)C(=O)c1cccnc1C1CC1 225734170 RKJXICFOCUWQLD-UHFFFAOYSA-N 206.245 1.592 0 40 BDAB NCc1cn(-c2ccc(Cl)cc2)cn1 82532964 QSHYSAKPTMBAAJ-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB O=C(c1cscn1)N1CCO[C@H]2CCC[C@H]21 62663499 HCBQAMNQNWSDAA-ZJUUUORDSA-N 238.312 1.537 0 40 BDAB N=C(N)c1cc(O)ccc1Br 199752849 HRNHVQOMWBBFGA-UHFFFAOYSA-N 215.050 1.439 0 40 BDAB COc1ccc(Cc2cc(C)n[nH]c2=O)cc1F 199775062 QPXIDQFHDNRHSH-UHFFFAOYSA-N 248.257 1.817 0 40 BDAB CC(C)Nc1cc(SCC(=O)O)ncn1 226100289 ANUGBHHODOPORN-UHFFFAOYSA-N 227.289 1.474 0 40 BDAB Cc1cc(N2C[C@H]3CCC[C@H]3C2)n2ncnc2n1 96462066 CERLHYWVQAZFJK-PHIMTYICSA-N 243.314 1.669 0 40 BDAB CCOC(=O)c1cc(N)cc(C(=O)OCC)n1 95761530 AHJBORNYMQMCBC-UHFFFAOYSA-N 238.243 1.017 0 40 BDAB CN1C(=O)[C@@H](c2cccnc2)CC12CCNCC2 96261162 KLNVMTYVWCQEEI-GFCCVEGCSA-N 245.326 1.150 0 40 BDAB CCOc1ccc(C(=O)OC)c(C=O)n1 96511184 KUYHGFZGHOHIIS-UHFFFAOYSA-N 209.201 1.079 0 40 BDAB O=c1[nH]c([C@H]2CCCO2)nc2cnccc12 95095846 BVIMDTLSDVRSCL-SECBINFHSA-N 217.228 1.170 0 40 BDAB Cc1ccc([C@H](N)c2n[nH]c(C)n2)cc1 95534068 ACBWLASJFWAAEI-JTQLQIEISA-N 202.261 1.470 0 40 BDAB CC(C)n1cc(-c2n[nH]cc2CO)cn1 575410782 HMEZESXWICPTTM-UHFFFAOYSA-N 206.249 1.346 0 40 BDAB C[C@H]1COCCN1C(=O)c1ccccc1F 37500429 LJDHZDFTULMVEQ-VIFPVBQESA-N 223.247 1.687 0 40 BDAB O=C(O)[C@H]1CCN(C(F)(F)C(F)(F)F)C1=O 953109229 HOPLVJANFQCSCW-VKHMYHEASA-N 247.119 1.075 0 40 BDAB O=C(NC1CC1)N[C@H]1CCC[C@@H]1n1ccnc1 72289176 MNTOIPZONCHBKV-QWRGUYRKSA-N 234.303 1.438 0 40 BDAB Nc1ncn(Cc2ccc(C(F)(F)F)cc2)n1 43512022 IMHLRERCCAYEFX-UHFFFAOYSA-N 242.204 1.927 0 40 BDAB Cc1cc(C(=O)NC[C@@H]2CCN(C3CC3)C2)no1 44934330 QGMAFMLHFRLESF-JTQLQIEISA-N 249.314 1.197 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](N)C2(CC2)C1 82359733 MOMZQKDPZCSNQR-SECBINFHSA-N 226.320 1.735 0 40 BDAB in-vitro COC(=O)CC[C@H](N)Cc1ccccc1 38885003 GNTXIYNIBVBPJG-NSHDSACASA-N 207.273 1.510 0 40 BDAB in-vitro CN[C@@H](C(N)=O)c1cccc(Br)c1 95202016 YYIDBXQVSDIOBF-MRVPVSSYSA-N 243.104 1.195 0 40 BDAB in-vitro c1cc(N2CCOCC2)ccc1N1CCOCC1 394177 OBUZMRRVPUXPPZ-UHFFFAOYSA-N 248.326 1.360 0 40 BDAB COc1ccccc1CNC(=O)c1cnsn1 40554587 RRPRWJNFQHTQFR-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB Cc1nc2cc(NC(=O)CN)ccc2s1 1510481 GQTQBLMLMUQBQN-UHFFFAOYSA-N 221.285 1.502 0 40 BDAB in-vitro Clc1ccc(OC[C@H]2CNCCO2)cc1 11587420 ILWYNRKIVGWHEG-LLVKDONJSA-N 227.691 1.707 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@H]1CCCCN1 19411212 JVTOWVQAGGDBTH-LLVKDONJSA-N 222.263 1.906 0 40 BDAB CC(C)(C)[Si](C)(C)OC[C@@H]1N[C@@H]1C=O 209620267 GCCSVXGGNFVGLL-BDAKNGLRSA-N 215.369 1.548 0 40 BDAB CC(C)(C)OC[C@@H](O)CNC1CCCC1 2639119 RDGBBXMMLZBPSX-NSHDSACASA-N 215.337 1.695 0 40 BDAB O=C(O)[C@H]1CN(C(=O)C2CC2)c2ccccc2O1 13434762 SPJOVUDQIZMHBO-LLVKDONJSA-N 247.250 1.275 0 40 BDAB O=C(Cc1ccsc1)N1CCn2nccc2C1 238830266 FTBMOOMPWZTHNS-UHFFFAOYSA-N 247.323 1.530 0 40 BDAB O=c1c(=O)n(C2CCCCC2)ccn1CC1CC1 1775968298 XTFKSOVHFBWDQT-UHFFFAOYSA-N 248.326 1.925 0 40 BDAB CCOc1cc[n+]([O-])cc1Br 32223839 AWRFCKJQVLLLKH-UHFFFAOYSA-N 218.050 1.481 0 40 BDAB Cc1cccc(C(=O)N2CC[C@@H](CN)C2)c1C 50245741 JGTDPWUKEFZMIE-LBPRGKRZSA-N 232.327 1.724 0 40 BDAB CC(=O)NCCNCc1ccc(C)s1 20185040 FHSWCCUPEHRIIJ-UHFFFAOYSA-N 212.318 1.282 0 40 BDAB Cc1cc(C)n(CC(=O)N(C)C2CCCC2)n1 32842164 IMNMBYYTZALKQM-UHFFFAOYSA-N 235.331 1.901 0 40 BDAB Cc1ccc(C(=O)CNCCCC(=O)O)cc1 21951779 YPIVIEZLABFQCI-UHFFFAOYSA-N 235.283 1.632 0 40 BDAB in-vitro O=C(O)CCC(=O)O[C@@H]1C[C@@H]2CC[C@H]1C2 500155 JSLHQOQJMVNMBF-HRDYMLBCSA-N 212.245 1.583 0 40 BDAB c1ccc(CN2CC[C@@H](N3CCNCC3)C2)cc1 22462481 QRCCCCZXXGZOGG-OAHLLOKOSA-N 245.370 1.166 0 40 BDAB CCOCC(=O)Nc1cc(OC)cc(OC)c1 22928378 YEORMSAEJRIIQB-UHFFFAOYSA-N 239.271 1.679 0 40 BDAB CN1C(=O)N/C(=C/c2ccccc2)C1=O 4701617 BEGSBPSAQBFPMO-VQHVLOKHSA-N 202.213 1.209 0 40 BDAB Cc1cc(OC[C@H](O)CO)ccc1Cl 6070082 NZGGNOPKFAEZDI-MRVPVSSYSA-N 216.664 1.380 0 40 BDAB O=C(OC1CCNCC1)C(Cl)(Cl)Cl 42768648 SITCJTXROSRUJE-UHFFFAOYSA-N 246.521 1.652 0 40 BDAB CCOc1ncc(Br)cc1CO 50043768 RAAQUMUYRZSHAL-UHFFFAOYSA-N 232.077 1.735 0 40 BDAB CCc1c(-c2ccccc2)c(=O)n(C)n1C 1260859 FXCZGIVCIOOJDE-UHFFFAOYSA-N 216.284 1.953 0 40 BDAB CCOc1cccc(CNC(C)(C)CO)c1 8325186 UNWXGQMVUFSMOP-UHFFFAOYSA-N 223.316 1.946 0 40 BDAB OCCNCC1CCN(Cc2ccccc2)CC1 8731160 GDXXXJYBRUAGRT-UHFFFAOYSA-N 248.370 1.481 0 40 BDAB CCOC(=O)[C@@H]1CCCN(c2ccc(C)nn2)C1 43830459 GRLBDYGTNKTTAQ-LLVKDONJSA-N 249.314 1.565 0 40 BDAB CN[C@@H]1CCCC[C@H]1N(C)C1CCN(C)CC1 43815241 SQXROZHTTFVFOL-ZIAGYGMSSA-N 239.407 1.543 0 40 BDAB in-vitro Clc1nc(N2CCOCC2)ns1 44154597 VUKCIZRKDVPTOX-UHFFFAOYSA-N 205.670 1.028 0 40 BDAB in-vitro O=C(NCC1CC1)c1n[nH]c2ccccc12 57536006 LSZZFRGNRQLABI-UHFFFAOYSA-N 215.256 1.703 0 40 BDAB O=C(O)CCN1CCC(CN2CCCC2)CC1 62032333 MVFHZDCHRVLCSY-UHFFFAOYSA-N 240.347 1.269 0 40 BDAB c1ccc2c(N[C@H]3CCNC3)ncnc2c1 52093963 XVTBSEBCNFXKGC-VIFPVBQESA-N 214.272 1.404 0 40 BDAB Cc1ccoc1C(=O)N[C@H](C)[C@@H]1CCCO1 27885125 PQLVSMUDSHPINF-ZJUUUORDSA-N 223.272 1.885 0 40 BDAB COc1cccc([C@@H]2C[C@H]2CN)c1OC 54586874 UEPSALDSZBPAMV-WCBMZHEXSA-N 207.273 1.766 0 40 BDAB COc1ccc(-c2cc(CCN)no2)cc1 20270383 FCYJDUQLIJODDT-UHFFFAOYSA-N 218.256 1.851 0 40 BDAB Cc1ccc(C(=O)Nc2cnn(C)c2)cn1 36837990 IYMZWYOWJGDPBY-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB COc1cc2c(cc1OC)NC[C@H](C(=O)O)C2 2506822 QGAKCPDSXZGWKV-MRVPVSSYSA-N 237.255 1.373 0 40 BDAB biogenic Cn1nnnc1SCc1ccccc1 2699388 JEKXHNRBOABNHM-UHFFFAOYSA-N 206.274 1.502 0 40 BDAB Cc1nn2c(C(F)(F)F)ccnc2c1C=O 12891396 ZYBYHCUUUQINQO-UHFFFAOYSA-N 229.161 1.869 0 40 BDAB in-vitro Cc1nn(-c2cccc(Cl)c2)c(N)c1CO 6084686 WJWCRAMRKNRELI-UHFFFAOYSA-N 237.690 1.909 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC12CCNCC2 71373378 ZVFIWIQKOQJBCE-SECBINFHSA-N 226.320 1.653 0 40 BDAB CCc1nncn1-c1ccccc1OCC(=O)O 14000019 DYJDZJGLUVTURR-UHFFFAOYSA-N 247.254 1.293 0 40 BDAB Cc1ccnc(NCc2nnc(C(C)C)n2C)n1 96009780 MYTGRDNHOUJTJZ-UHFFFAOYSA-N 246.318 1.649 0 40 BDAB CCCC(=O)N(C[C@@H](C)C(=O)O)C1CC1 71728369 HDFFIFOXIPPEBO-MRVPVSSYSA-N 213.277 1.498 0 40 BDAB COC(=O)c1cccc(C(=O)OCCF)c1 96416262 AOWFNODEYSKREG-UHFFFAOYSA-N 226.203 1.600 0 40 BDAB C[C@H](C(=O)N1CCCC1)N(C)C[C@@H]1CCCO1 69925672 GSPGUBOSBNAXOX-NEPJUHHUSA-N 240.347 1.108 0 40 BDAB Cc1cc(=O)[nH]c(NCc2cccs2)n1 96637748 VKVAGDUHPBFJTM-UHFFFAOYSA-N 221.285 1.752 0 40 BDAB N[C@H](C(=O)O)c1ccc(F)c(C(F)(F)F)c1 72196491 BFRJIRFICHVCRI-ZETCQYMHSA-N 237.152 1.929 0 40 BDAB CC(C)(C(=O)Nc1nnn[nH]1)c1ccc(F)cc1 75142332 YGCBKKZDWGNHBK-UHFFFAOYSA-N 249.249 1.255 0 40 BDAB CC[C@@H](C)[C@H](N)CN(C)CCc1ccccn1 20074330 SDYMBIVUPANRCP-TZMCWYRMSA-N 235.375 1.929 0 40 BDAB CC(C)C(=O)NC[C@H]1CCC[C@]2(CCNC2)O1 306129306 IAHPLARDMNWYMK-DGCLKSJQSA-N 240.347 1.060 0 40 BDAB CCO[C@@H](Cc1ccc(OC)cc1)C(=O)O 38339522 UYUFINJYHZNLQT-NSHDSACASA-N 224.256 1.727 0 40 BDAB O=c1[nH]ccn2nc(-c3ccsc3)cc12 409424091 XKMYCAFQXZRKTK-UHFFFAOYSA-N 217.253 1.751 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)C(F)(F)F 37979428 AZWHFYJFKNMLRB-UHFFFAOYSA-N 207.155 1.527 0 40 BDAB Cc1c(-c2cc(C=O)cc3c2OCO3)cnn1C 521399484 OAPASIGJMSSVEI-UHFFFAOYSA-N 244.250 1.937 0 40 BDAB Cn1c(Cc2ccco2)ccc1C(=O)O 75130140 NBLZMESXNQXPLV-UHFFFAOYSA-N 205.213 1.907 0 40 BDAB CC(C)N1CCN(c2ccc([C@H](C)N)cn2)CC1 72225617 PTNMOBFGCYRMOZ-LBPRGKRZSA-N 248.374 1.632 0 40 BDAB COC(=O)Nc1cc(C(=O)O)ccc1F 37473952 QWOYHGMHRZPAJG-UHFFFAOYSA-N 213.164 1.702 0 40 BDAB CC(C)N(Cc1ccccc1F)C(=O)CN 32014791 MXABFSURVUXVDL-UHFFFAOYSA-N 224.279 1.521 0 40 BDAB C[C@H](COc1ccccc1C(=O)O)CN(C)C 33425021 MYJCMWMZAPMFKY-JTQLQIEISA-N 237.299 1.961 0 40 BDAB CC(C)CCC(=O)N1C[C@H]2CCN[C@H]2C1 77480722 TZJMGAIULMOCDR-MNOVXSKESA-N 210.321 1.243 0 40 BDAB CC(=O)Oc1ccc(C(=O)O)cc1C(=O)O 217754913 MRHLSYRJOJYLSD-UHFFFAOYSA-N 224.168 1.008 0 40 BDAB in-vitro Cc1noc(CNC(=O)NC2CCCCC2)n1 38680583 XIUZYOVVOJOQEF-UHFFFAOYSA-N 238.291 1.510 0 40 BDAB O=C(O)CCc1ccc2[nH]c(S)nc2c1 217767143 GHZJNEJEFDNPTM-UHFFFAOYSA-N 222.269 1.869 0 40 BDAB COC(=O)c1nc(C)nc(Cl)c1Cl 211728466 PPXJYSWBBPYYNR-UHFFFAOYSA-N 221.043 1.878 0 40 BDAB CC(C)c1cc(N2CCOCC2=O)ccc1N 199778322 FZMSJEBWLNFSFQ-UHFFFAOYSA-N 234.299 1.755 0 40 BDAB COc1ccc2[nH]cc([C@H](O)CCN)c2c1 82365541 HMBYUKIBVRMZFF-GFCCVEGCSA-N 220.272 1.559 0 40 BDAB COc1cccnc1NC(=S)NC1CC1 225335936 DXNXXYHOHQLZSO-UHFFFAOYSA-N 223.301 1.539 0 40 BDAB COc1ccc(C(=O)O)cc1NC(=O)C(C)C 82265093 HVMVCJMUZQLLCB-UHFFFAOYSA-N 237.255 1.988 0 40 BDAB CC(C)(CO)Nc1cccc(Cl)n1 42783977 VKZNENTZTFGMFB-UHFFFAOYSA-N 200.669 1.918 0 40 BDAB N[C@H](CO)Cc1cccc2ccccc12 43193623 IOXYAALIVGXTGR-LBPRGKRZSA-N 201.269 1.702 0 40 BDAB CCN(Cc1cc(C(=O)O)n(C)n1)C(C)C 49582294 QXXBSSUJZIPILG-UHFFFAOYSA-N 225.292 1.349 0 40 BDAB Cc1noc(C)c1CCN(C)C[C@@H](C)N 96523892 RSHWTQRJWFEHSQ-MRVPVSSYSA-N 211.309 1.113 0 40 BDAB c1cc(CN2CC[C@H]3CNC[C@H]32)cs1 96054108 QEUHGNSCBGZYCW-WDEREUQCSA-N 208.330 1.542 0 40 BDAB Cc1cccc([C@H](N)[C@H](C)S(C)(=O)=O)c1 96524801 DTDYLUSMEZVZIM-GXSJLCMTSA-N 227.329 1.428 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1ccccc1C 96519427 BOHBJAWUXQAOBY-ZYHUDNBSSA-N 242.340 1.852 0 40 BDAB COc1ccc2c(c1)C1(CCNCC1)C(=O)N2 98213822 FFWQHFRPVWBDSX-UHFFFAOYSA-N 232.283 1.269 0 40 BDAB CCc1nc(N)cc(C2CCNCC2)n1 96529242 BPOPKECIYYGSKS-UHFFFAOYSA-N 206.293 1.088 0 40 BDAB CCN(CC)c1nc(C)c(C(=O)O)nc1C 95725468 LXURXPSOSLXLBD-UHFFFAOYSA-N 223.276 1.638 0 40 BDAB O=C(O)[C@@H]1C(=O)OC[C@H]1c1cccc(F)c1 242688023 VCXNTKDQNBJBOQ-DTWKUNHWSA-N 224.187 1.167 0 40 BDAB CO[C@H]1CCOC2(C1)CN(c1ccc(C)nn1)C2 247883271 CQNHSXBBXAOFKH-NSHDSACASA-N 249.314 1.169 0 40 BDAB CC(=O)N1CCC[C@H](Cc2cccnc2)C1 257240010 HRSHPPVSMNJDSP-CYBMUJFWSA-N 218.300 1.883 0 40 BDAB Cc1nc([C@@H]2CCCN2)cc(N2CCOCC2)n1 257277508 NYFXMTRHUYTGFS-NSHDSACASA-N 248.330 1.046 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@H](N)C2 255189327 PEAPNBGPRYMRNJ-ILWJIGKKSA-N 242.319 1.112 0 40 BDAB Nc1cccc(CC2CCC(=O)CC2)n1 257198346 ZRJCYKLLGOQQDE-UHFFFAOYSA-N 204.273 1.966 0 40 BDAB CCOC(=O)[C@H](C)[C@H](C)NC(=O)C(C)(C)C 252494235 NPBXWCTWZDEXCI-BDAKNGLRSA-N 229.320 1.736 0 40 BDAB O=C(O)c1ccc(=O)n(Cc2ccccc2F)n1 130599273 OIQGZKLEJCARHC-UHFFFAOYSA-N 248.213 1.129 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H]2C[C@@H]1[C@H](O)C2 575440780 DJILWCVEWVIYRM-AATLWQCWSA-N 227.304 1.671 0 40 BDAB NCCc1ccn(-c2cccc(F)c2)n1 57218408 ILXGOZUTXPJJLC-UHFFFAOYSA-N 205.236 1.513 0 40 BDAB in-vitro C[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H]2N)CC(C)(C)O1 85373362 YCFARPGSZKEQMS-MXWKQRLJSA-N 240.347 1.140 0 40 BDAB CC(=O)NCCCNC[C@@H]1CCC[C@H](C)C1 92560232 INVSLLICMTXVTR-WCQYABFASA-N 226.364 1.929 0 40 BDAB COC(=O)CNC(C)(C)c1cccc(C)c1 96491931 DOGWNMLXPHWDBG-UHFFFAOYSA-N 221.300 1.993 0 40 BDAB C/C=C/C(=O)n1c(=O)oc2ccccc21 526823 DQMSQRPMEYYXIJ-GORDUTHDSA-N 203.197 1.811 0 40 BDAB biogenic CCOC(=O)c1cccnc1N1CCC(=O)CC1 19428662 OOSABENBRYYUSW-UHFFFAOYSA-N 248.282 1.428 0 40 BDAB in-vitro COc1ccccc1C(=O)Nc1nncs1 5515044 VVDCEFLGPRLIJK-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB COC(=O)Nc1cn2nc(C)sc2n1 13216776 XOSSTFWPVMLYFI-UHFFFAOYSA-N 212.234 1.278 0 40 BDAB CC(C)(C)n1c(=O)[nH]c2ccccc2c1=O 15424701 DPQUVFAJXVWQAZ-UHFFFAOYSA-N 218.256 1.445 0 40 BDAB CCCC[C@]1(O)Oc2ccccc2NC1=O 16637729 FYRXFJYKPFNNIZ-LBPRGKRZSA-N 221.256 1.896 0 40 BDAB COc1ccc([C@@]23CCCN2CCCN3)cc1 19329200 PMGLPQRIWNNHRB-CQSZACIVSA-N 232.327 1.937 0 40 BDAB FC(F)(F)c1n[nH]c2c1CC[C@H]1CNC[C@@H]21 205672195 KQLVWBMMYFWVPI-CAHLUQPWSA-N 231.221 1.678 0 40 BDAB Cc1cnc(NCc2ccncc2)c(N)c1 36226374 AQAZNWVEAWFONA-UHFFFAOYSA-N 214.272 1.979 0 40 BDAB COCCNC(=S)N[C@H](C)c1ccncc1 6275529 IRLSBURPFRRRNS-SECBINFHSA-N 239.344 1.253 0 40 BDAB CCN(CC(=O)NC(=O)NC(C)(C)C)C1CC1 29912407 FXBBRLYLLXPXCB-UHFFFAOYSA-N 241.335 1.095 0 40 BDAB C[C@H]1CCO[C@H]1C(=O)Nc1cc(O)cc(F)c1 95979234 NKBXWWFLZJQBHE-WRWORJQWSA-N 239.246 1.895 0 40 BDAB COc1cc2[nH]cc(C(=O)O)c2cc1OC 26895440 BJHHMRTYEZAINS-UHFFFAOYSA-N 221.212 1.883 0 40 BDAB CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 72319966 FPFVHQZOSARFLC-HPENLJRUSA-N 230.304 1.662 0 40 BDAB biogenic,in-vitro Cc1cccc(C(=O)N2CC[C@H](CN)C2)c1C 50245740 JGTDPWUKEFZMIE-GFCCVEGCSA-N 232.327 1.724 0 40 BDAB Cc1cccc(C(=O)N2CC[C@H](N)C2)c1C 50228282 QDYVWQNKXUEGQJ-NSHDSACASA-N 218.300 1.477 0 40 BDAB CCn1c(=O)c(N(C)C)nc2ccccc21 21500 YPLZBCFZIJJPNG-UHFFFAOYSA-N 217.272 1.482 0 40 BDAB Cc1noc(C)c1C(=O)N[C@@H](C)Cn1cccn1 31389488 SAOXXIFOAAJNHH-QMMMGPOBSA-N 248.286 1.306 0 40 BDAB Cc1csc(CNC(=O)[C@@H]2CCCO2)n1 21021864 IXSFSGAYGODQCL-QMMMGPOBSA-N 226.301 1.247 0 40 BDAB COc1ncccc1C(=O)NCC(C)C 32755524 QRDJBNZPRPITNA-UHFFFAOYSA-N 208.261 1.476 0 40 BDAB O=C(Cc1cscn1)c1ccc(O)cc1O 408888 HSILQTPMMDYSRP-UHFFFAOYSA-N 235.264 1.980 0 40 BDAB C[C@]12CN(Cc3ccccc3)C[C@H]1COC2=O 1437822 WYYLGDWDFHKZPL-JSGCOSHPSA-N 231.295 1.682 0 40 BDAB CC[C@H](CO)N[C@@H]1C[C@@H](C)N(C)C[C@@H]1C 12481794 DIQREXVGAWIWBR-IRCOFANPSA-N 214.353 1.076 0 40 BDAB COCc1c(N)c(C)nc(Cl)c1NC(C)=O 1608604 NLLHOAGNFNJCIQ-UHFFFAOYSA-N 243.694 1.730 0 40 BDAB c1ccc2c(c1)SCCc1nncn1-2 1617334 LOCPUCJEZCLLMH-UHFFFAOYSA-N 203.270 1.916 0 40 BDAB CC1(C)OC(=O)N(Cc2ccccc2)C1=O 1656263 ZFJZAKGETLLQQC-UHFFFAOYSA-N 219.240 1.944 0 40 BDAB COC(=O)CC1(CC(=O)O)SCCS1 1708574 JTQMBHFVYWOHIL-UHFFFAOYSA-N 236.314 1.201 0 40 BDAB COC(=O)[C@@]1(CCC(C)=O)CC[C@@H](C)C1=O 1715875 SHCKSZVVWALRFG-PRHODGIISA-N 226.272 1.514 0 40 BDAB O=S(=O)(CCO)c1ccc2ccccc2c1 1725516 OUTJZNAAPMWBPL-UHFFFAOYSA-N 236.292 1.606 0 40 BDAB CC(C)CCC[C@@H](C)NC(=S)NN 2641080 KAEZRJFLBCHKLZ-MRVPVSSYSA-N 203.355 1.539 0 40 BDAB O[C@@H]1CCN(Cc2nc(-c3ccccc3)no2)C1 61708857 FQHRNVUXCKTULP-LLVKDONJSA-N 245.282 1.303 0 40 BDAB in-vitro Cc1nn(-c2ccccc2)c2c1N[S@](=O)N2 4492176 HFWXRBJNKDGFRJ-MRXNPFEDSA-N 234.284 1.597 0 40 BDAB Cc1nc(CNCCn2cccn2)oc1C 42540611 IONYMLXVTDICDB-UHFFFAOYSA-N 220.276 1.278 0 40 BDAB COc1cc(Br)ccc1NN 57353805 WQFNHSXRLUYKQF-UHFFFAOYSA-N 217.066 1.743 0 40 BDAB CCOC(=O)NC(=S)Nc1cc(C)ccn1 1423120 ARTUHIUFJMPVMV-UHFFFAOYSA-N 239.300 1.833 0 40 BDAB CC(C)N1CCC(N(C)C(=O)[C@H]2C[C@H]2C)CC1 43506179 OCZOFCPATYYMBA-YPMHNXCESA-N 238.375 1.974 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](CO)C2)o1 35150401 TYULYZKVMPRXBK-JTQLQIEISA-N 223.272 1.433 0 40 BDAB in-vitro CCOC(=N)COC(=O)c1ccccc1 104363978 PNXGCCXIFQCIAW-UHFFFAOYSA-N 207.229 1.857 0 40 BDAB Cc1nc2nc(C)c(CN3CCCC3)c(O)n2n1 25177194 ZBMWRANZDPFKBP-UHFFFAOYSA-N 247.302 1.043 0 40 BDAB COc1ccccc1CNC(=O)c1ccn(C)n1 28576693 IXQFHPXHMNFNJO-UHFFFAOYSA-N 245.282 1.359 0 40 BDAB Cn1ccc(NC(=O)c2ccc3nccn3c2)n1 57778899 MCWIDTZSXNSQGL-UHFFFAOYSA-N 241.254 1.320 0 40 BDAB C[C@H]1COCCN1C(=O)c1ccc(N)cc1 35773364 FKBXLYBUXDRHNJ-VIFPVBQESA-N 220.272 1.130 0 40 BDAB Cn1cc(C(=O)Nc2ccccc2O)cn1 44891938 KMOHJWQYIZHQGI-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB C[C@]12O[C@@]3(C)C4CC1[C@]1(C)O[C@@]4(C)C3C(O)C21 104130564 RZASRCWIRLBRRT-BOINQSJYSA-N 236.311 1.338 0 40 BDAB C[C@H](NC(=O)/C=C/c1ccco1)[C@@H]1CCCO1 27915763 JTYLWCCAOTYCCT-RIVSHMCHSA-N 235.283 1.977 0 40 BDAB S=C(Nc1ccccc1)NN1CCOCC1 2341879 FSLFNIQPLGZKOJ-UHFFFAOYSA-N 237.328 1.220 0 40 BDAB O=C(Nn1cnc2ccccc21)C1CC1 28819179 IDYVOJKKCCSOEG-UHFFFAOYSA-N 201.229 1.516 0 40 BDAB CCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O 11891067 YXQLJEQFZUMUPB-GFCCVEGCSA-N 249.310 1.989 0 40 BDAB CCOC(=O)CN(C(=O)c1ccoc1)C(C)C 38013181 MGVHZJDRMDMXIW-UHFFFAOYSA-N 239.271 1.693 0 40 BDAB Cc1nc(NC(=O)C2CC2)sc1C(=O)O 5000247 INLJLDHNDACXKO-UHFFFAOYSA-N 226.257 1.498 0 40 BDAB CCOCC(=O)Nc1ccc2c(c1)OCCO2 4374959 IWAHYQHKYCNWRL-UHFFFAOYSA-N 237.255 1.433 0 40 BDAB CC1=C(C)[C@@H](O)N(Cc2ccccc2)C1=O 4575980 CHWOYHFUFPPIJP-GFCCVEGCSA-N 217.268 1.684 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 19425703 WSBOYOYQOJYXMU-BCPZQOPPSA-N 245.278 1.775 0 40 BDAB O=C(O)C1(C(=O)NC[C@H]2Cc3ccccc32)CC1 90993987 SFRPBYGGUWUOHJ-SNVBAGLBSA-N 245.278 1.307 0 40 BDAB C[C@H](C(=O)O)N(C)C(=O)[C@H]1Cc2ccccc21 90983174 AFYOLQFQZCPNPH-KCJUWKMLSA-N 233.267 1.258 0 40 BDAB COC(=O)[C@@H](C)Oc1ccc(C=O)cc1 16678685 XMSBEICDSVTRGX-MRVPVSSYSA-N 208.213 1.439 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)c2cccn2C)[C@H]1CN 70176536 YTWKEDSVXWKYIB-PWSUYJOCSA-N 235.331 1.225 0 40 BDAB O=C(CO)c1ccc(C(F)(F)F)cc1 82101969 HVNDDPHQGGNGQI-UHFFFAOYSA-N 204.147 1.880 0 40 BDAB in-vitro O=C(Nc1nnn[nH]1)[C@@H]1C[C@H]1c1cccc(F)c1 71796051 FYUNPNXSOPWYEJ-DTWKUNHWSA-N 247.233 1.081 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)Nc1ccc(C)cc1 18174025 QQCFBBNWPSAKHY-JTQLQIEISA-N 249.314 1.641 0 40 BDAB Cc1cc(Oc2cccnc2)n2ncnc2n1 71838327 ARYNUURXTOQOTD-UHFFFAOYSA-N 227.227 1.620 0 40 BDAB NCCC(=O)N1CCCC[C@H]1Cc1ccccc1 83888453 BHLPMMFIVFHOTA-AWEZNQCLSA-N 246.354 1.959 0 40 BDAB Cc1ccccc1CC(=O)N1CCN[C@@H](C)C1 84516188 BEYWEEMJBYQYIB-LBPRGKRZSA-N 232.327 1.358 0 40 BDAB Cc1ccc(CCNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 97036754 ZDJNLCACLQAUIL-NEPJUHHUSA-N 247.294 1.374 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)C1=CCCCO1 95441378 WFBRGHDYHLEJNQ-NXEZZACHSA-N 225.288 1.100 0 40 BDAB Cc1ccc(OCC(=O)Nc2nncn2C)cc1 97379040 LHDFILPKIYFCBO-UHFFFAOYSA-N 246.270 1.141 0 40 BDAB CN(C(=O)CSc1cn[nH]n1)c1ccccc1 95482022 FUJRFSNPLFPWNT-UHFFFAOYSA-N 248.311 1.560 0 40 BDAB CN(Cc1ccsc1)c1cnccc1C(N)=O 95469178 ZTSCLCWUYZZJSX-UHFFFAOYSA-N 247.323 1.878 0 40 BDAB Cc1nnnn1Cc1nc2ccc(F)cc2o1 95965686 QZSJXGFNRTWPIU-UHFFFAOYSA-N 233.206 1.310 0 40 BDAB Cc1cc(F)ccc1C(=O)NC(C)(C)CO 95994403 MOAZSYPLYWLKES-UHFFFAOYSA-N 225.263 1.635 0 40 BDAB O=C(CC[C@H]1CCCCO1)NOCC(F)F 95940171 YLWUIDGHMOUYTC-MRVPVSSYSA-N 237.246 1.649 0 40 BDAB Cc1nc(CN2C[C@H](C)S[C@H](C)C2)no1 75891250 CKZBWLGVSLIZEJ-OCAPTIKFSA-N 227.333 1.704 0 40 BDAB C[C@H]1CCCCN1C(=O)c1cc(N)n(C)n1 62198593 YAKMJLZOANZZHR-QMMMGPOBSA-N 222.292 1.017 0 40 BDAB Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)O)O2 32500626 GRLHKEFUJXAGOA-LLVKDONJSA-N 221.212 1.169 0 40 BDAB CC[C@H](Oc1ccc(OC)cc1)C(=O)N(C)C 408706326 AVIABCZVADWZKB-LBPRGKRZSA-N 237.299 1.941 0 40 BDAB CCNC(=O)[C@H]1COCCN1Cc1ccccc1 217465562 AOEWIZYTTBORRM-CYBMUJFWSA-N 248.326 1.024 0 40 BDAB O=C(C1CCOCC1)N1C[C@H]2CCC[C@H]2C1 152749829 VWROHMCPPAIGDB-TXEJJXNPSA-N 223.316 1.672 0 40 BDAB O=C(O)c1cnn(Cc2ccncc2)c1 36777989 RJAFVJZCUMEOBR-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB N[C@@H](CO)c1cc(Br)ccc1F 38124655 OLKKWVPTLKNLTP-QMMMGPOBSA-N 234.068 1.580 0 40 BDAB COC(=O)[C@H]1CCN[C@@H]1c1ccccc1 35244431 CQACFNSKPYNJEE-WDEREUQCSA-N 205.257 1.510 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1ccco1 217671118 ZBOTWDDBFUHQSN-IUCAKERBSA-N 209.245 1.098 0 40 BDAB O=S1(=O)C[C@@H](O)c2cc(Cl)ccc21 71788978 RKSPUXNPAQVIRM-SSDOTTSWSA-N 218.661 1.161 0 40 BDAB O=C1CN(CC2(F)CC2)[C@H]2CCCC[C@@H]2N1 527511062 SLCPQNCGDPUQSR-UWVGGRQHSA-N 226.295 1.232 0 40 BDAB CNC[C@@H]1COCCN1Cc1ccccc1 130757826 GBPHWIAVLZADAK-CYBMUJFWSA-N 220.316 1.107 0 40 BDAB CN1CCC[C@@H](C(=O)NCc2cccnc2)C1 82308550 VMMUPJZVBSKQNM-GFCCVEGCSA-N 233.315 1.040 0 40 BDAB CCOC(=O)N1CCc2ccc(O)cc21 222083667 GNXIIQUOXLLTAK-UHFFFAOYSA-N 207.229 1.911 0 40 BDAB CSc1ccccc1NC(=O)c1cc(N)n[nH]1 80636597 BQPOZYPGDKXAJV-UHFFFAOYSA-N 248.311 1.966 0 40 BDAB NC(=O)C(=S)Nc1ccc(F)c(F)c1 98175498 ZRMQBYQEORHFLF-UHFFFAOYSA-N 216.212 1.189 0 40 BDAB CS[C@H](C)CC(=O)Nc1cnccn1 97379933 IVCGMMWWYIYDBB-SSDOTTSWSA-N 211.290 1.557 0 40 BDAB Cn1c(=O)[nH]c2c(Br)cccc21 95631116 DVOMWEVMRSPXIN-UHFFFAOYSA-N 227.061 1.629 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1C2=O 256049625 ARGNFRCVYHUPDA-HLTSFMKQSA-N 225.288 1.879 0 40 BDAB COC(=O)[C@H](N)C12CC(C(F)(F)F)(C1)C2 253180253 CYFICQAEQCFIQB-JADALISFSA-N 223.194 1.219 0 40 BDAB CCn1ncc(C)c1CNc1cn(C)nc1OC 256050563 FNPMAWYUAUWYTK-UHFFFAOYSA-N 249.318 1.566 0 40 BDAB Cc1cc(OC(=O)C(C)(C)C)cc(=O)o1 95097525 YHABHJFDGFKWCE-UHFFFAOYSA-N 210.229 1.900 0 40 BDAB Cc1n[nH]c(C)c1CNCc1cccnc1 36864725 WFIDSBJRYYMSCG-UHFFFAOYSA-N 216.288 1.711 0 40 BDAB CCOC(=O)CCc1ccc(C=O)cc1 38880424 KMLCMKXDMYDBMX-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB in-vitro Cc1cc(NC(=O)CS[C@H](C)[C@@H](C)O)on1 79068752 OQUYDAXHGUPCNR-HTQZYQBOSA-N 244.316 1.424 0 40 BDAB CC(C)(C)OC(=O)N1Cc2ncccc2[C@H](N)C1 97463352 HWFQJVDKHIDJJT-SNVBAGLBSA-N 249.314 1.832 0 40 BDAB in-vitro CCOCCCNc1ccc(N)cc1C(N)=O 41082147 NSEPQCSECJYVCP-UHFFFAOYSA-N 237.303 1.206 0 40 BDAB Cc1ccccc1C[C@@H](C(=O)O)N1CCOCC1 41302932 ITUMENJKIGTDHT-ZDUSSCGKSA-N 249.310 1.323 0 40 BDAB CCCCCCNC(=S)NN(C)C 6050874 DGRKAXVQRMLIIF-UHFFFAOYSA-N 203.355 1.507 0 40 BDAB O=C(O)c1cn(-c2cccc(Cl)c2F)nn1 20472642 MWMTVCVBEKDLTP-UHFFFAOYSA-N 241.609 1.758 0 40 BDAB in-vitro COc1cc2c(cc1OC)C[C@@H](N)CC2 29212360 OVSNYLXMTWOUKT-JTQLQIEISA-N 207.273 1.520 0 40 BDAB in-vitro O=C(CSCCO)Nc1ccccc1 5018207 FCXLIUKQEPEUIE-UHFFFAOYSA-N 211.286 1.351 0 40 BDAB CN(C)c1cccc(C(=O)Nc2nncs2)c1 5657929 JMSAAECBYQMTGG-UHFFFAOYSA-N 248.311 1.856 0 40 BDAB OCCc1c(O)nc(S)nc1-c1ccccc1 16978151 FSOAYJUHOJWEEQ-UHFFFAOYSA-N 248.307 1.673 0 40 BDAB NCCNc1ccccc1Br 19732748 BRYIUVSVUFEEJW-UHFFFAOYSA-N 215.094 1.820 0 40 BDAB CCC(=O)Nc1nc(C(F)(F)F)n[nH]1 6459634 LAZHDXZHWKGETL-UHFFFAOYSA-N 208.143 1.172 0 40 BDAB Fc1cccc(N2C[C@@H]3C[C@H](CN3)C2)c1 107915744 ZSMCWJZJVDTFMY-KOLCDFICSA-N 206.264 1.624 0 40 BDAB COCCNC(=O)c1cc(-c2ccco2)on1 3908385 ZDLZRZRLXPCKIW-UHFFFAOYSA-N 236.227 1.311 0 40 BDAB C[C@@H]1CSCCCN1Cc1ccn(C)n1 934295573 TUVBNPRINADCBQ-SNVBAGLBSA-N 225.361 1.748 0 40 BDAB OC[C@@H]1CCCN1CCc1ccccc1 50113844 GLQSEWFAGIJBQB-ZDUSSCGKSA-N 205.301 1.686 0 40 BDAB Cc1cnc(C(=O)N[C@@H]2CCC[C@H]2F)cn1 585386140 TUTXEPORCCWQGR-RKDXNWHRSA-N 223.251 1.405 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)[C@H]1CCCO1 40074717 ALSAFPATHNBVOG-GXSJLCMTSA-N 223.272 1.506 0 40 BDAB CC(=O)N[C@H]1CC=C(N2CCCC2)CC1 100801553 WSVGFFKZSAQHCC-NSHDSACASA-N 208.305 1.655 0 40 BDAB CC(C)(C)C(=O)NS(=O)(=O)c1cccs1 385862 PXJJECZRUIGCIS-UHFFFAOYSA-N 247.341 1.599 0 40 BDAB CC(C)Cc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 22163168 NUIRIHYFBOQYKA-CQSZACIVSA-N 246.310 1.940 0 40 BDAB CCC(=O)NCc1nc2ccccc2n1C 200643 VRJJEBJGONNHEO-UHFFFAOYSA-N 217.272 1.600 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]2CC=CC[C@H]2C1 1705743 HBIGXAYPFWAMMO-YUMQZZPRSA-N 210.229 1.518 0 40 BDAB CC(=O)O[C@@H](C)CC(C)(C)OC(C)=O 2044679 PTPLKZHLDXVIBT-ZETCQYMHSA-N 202.250 1.670 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2COC=O 3845485 XMMRUCIFWPOYCZ-LNLATYFQSA-N 210.273 1.801 0 40 BDAB COc1ccc2c(c1)c1c3n2CCNC3=NCC1 4124008 LKCZMMHEFGFZGG-UHFFFAOYSA-N 241.294 1.556 0 40 BDAB biogenic CCOCCSc1nsc(NC(C)=O)n1 4898361 DTEOYWJZJILPIB-UHFFFAOYSA-N 247.345 1.625 0 40 BDAB CCOC(=O)[C@]1(CC(C)C)CCOC1=O 4900085 IAZIZKBFBPHQLF-LLVKDONJSA-N 214.261 1.529 0 40 BDAB CCC(C)(C)C(=O)NC1C[C@@H]2CC[C@H](C1)N2 54403838 VDBBGJNHAQVYDO-ZACCUICWSA-N 224.348 1.822 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](C(=O)O)OC2=O 103212385 YTJIINVGMQPZEF-CVJICSNFSA-N 212.245 1.439 0 40 BDAB O=C(Nc1ccncn1)c1ccc(F)cc1 3194776 NZZAOCQFHYJVTG-UHFFFAOYSA-N 217.203 1.868 0 40 BDAB CCS(=O)(=O)c1ccc(N(C)C)cc1N 42783757 VLUQKYVJLARQAI-UHFFFAOYSA-N 228.317 1.128 0 40 BDAB Fc1ccc(OC2CNC2)c(Cl)c1 42769853 GFVYARFHIKHPEO-UHFFFAOYSA-N 201.628 1.830 0 40 BDAB CCO[C@@H](CNC)c1ccc(OC)cc1 50481925 KBLVIJKAFBDFFK-LBPRGKRZSA-N 209.289 1.992 0 40 BDAB CN(CCO)c1ccc(N)cc1C(F)(F)F 37754511 RLUGSZZQRTVHKP-UHFFFAOYSA-N 234.221 1.716 0 40 BDAB c1ccc([C@H]2CN(C3CC3)CCN2)cc1 56894897 NKJDZNKWCJHXAN-CYBMUJFWSA-N 202.301 1.795 0 40 BDAB CCN(CC)C(=O)C1CCN(C(C)=O)CC1 1675092 PLVVAXVTCPYWSO-UHFFFAOYSA-N 226.320 1.113 0 40 BDAB CCCOC(=O)[C@@H](C)NC(=O)c1ccccc1 57971204 NDQXQTQQDSGQRM-SNVBAGLBSA-N 235.283 1.758 0 40 BDAB Cc1nc2ccccc2nc1SCCC(N)=O 58226330 YJZZNDNIOVCRMO-UHFFFAOYSA-N 247.323 1.906 0 40 BDAB COC(=O)c1ccc(C(=O)N(C)C2CC2)cc1 58323438 WOANCEQROZDZDG-UHFFFAOYSA-N 233.267 1.708 0 40 BDAB c1cc2nnnn2nc1NC(C1CC1)C1CC1 12799316 UCXPVJFKXASINK-UHFFFAOYSA-N 230.275 1.120 0 40 BDAB O=C(N[C@H]1CCNC1)c1cc2ccccc2o1 36286798 WRZBRBLVFCIYMT-JTQLQIEISA-N 230.267 1.525 0 40 BDAB C[C@@H](C(=O)Nc1ccccc1)S(C)(=O)=O 36396401 SDTUHZPRJHMDRS-QMMMGPOBSA-N 227.285 1.058 0 40 BDAB OC[C@@H]1CCCCN1C(=S)NC1CCCC1 2445320 NBVGRXRFHIIQAQ-NSHDSACASA-N 242.388 1.650 0 40 BDAB CCCOC(=O)c1ccc(C(N)=O)cc1 11505178 IZUFLPNIOLNMOE-UHFFFAOYSA-N 207.229 1.352 0 40 BDAB O=C(Nc1cccc(F)c1)N1CCNCC1 38076173 JTJKURXIRVVZNY-UHFFFAOYSA-N 223.251 1.263 0 40 BDAB O=C(NCc1ccco1)Nc1ccccn1 9874455 ABRSADKEFIXRCW-UHFFFAOYSA-N 217.228 1.996 0 40 BDAB c1cncc(N2CC[C@]3(CCCN3)C2)c1 13975455 NXIPMBQVNTWEEX-GFCCVEGCSA-N 203.289 1.414 0 40 BDAB in-man CCOC(=O)[C@H]1CN(C)c2ccccc2O1 14007440 DQFSXFFUZUKZTD-LLVKDONJSA-N 221.256 1.447 0 40 BDAB CN1CCCN(c2ncnc3sccc23)CC1 6559735 GMZJCSNOQWCVGY-UHFFFAOYSA-N 248.355 1.833 0 40 BDAB O=C(O)[C@@H]1CCN[C@H](c2ccccc2)C1 82379657 LIUOGYARFOHRQF-MNOVXSKESA-N 205.257 1.812 0 40 BDAB C1=CC[C@@H]2CN(c3nccn4cnnc34)C[C@H]2C1 95404364 URLBVWGUXDYZEN-GHMZBOCLSA-N 241.298 1.527 0 40 BDAB Cc1ccc(C(=O)N(C)Cc2ccoc2)c(=O)[nH]1 75121893 UBWVHRRRFIRLAP-UHFFFAOYSA-N 246.266 1.549 0 40 BDAB CN(C)C(=S)Nc1ccc2nsnc2c1 408994804 JIQODQBOLKVBDJ-UHFFFAOYSA-N 238.341 1.950 0 40 BDAB COCC(=O)c1ccc(OC(C)=O)cc1 308778250 KTCMRMKNFJOBRX-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB CC(=O)[C@H](CCC(N)=O)c1ccccc1 375070 FOENFKSWAXHHAW-NSHDSACASA-N 205.257 1.625 0 40 BDAB biogenic CCOc1cccc(Cn2ccnn2)n1 128041812 LMEOVXUYHDCRPL-UHFFFAOYSA-N 204.233 1.120 0 40 BDAB CCOC(=O)c1ccc(O)nc1C(F)F 72190631 RFVZVAXTXSLJSL-UHFFFAOYSA-N 217.171 1.902 0 40 BDAB COC(=O)[C@H]1C[C@H](Sc2ccccc2)CN1 34212672 FLFNOZCQDVFYBU-WDEREUQCSA-N 237.324 1.682 0 40 BDAB CC(C)Cc1nsc(N2CCNCC2)n1 213688090 DOYQOFJCEGVUDN-UHFFFAOYSA-N 226.349 1.146 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1ccccc1F 36134925 JCRVLLLMZITGPI-QMMMGPOBSA-N 210.252 1.131 0 40 BDAB CC[C@H](O)c1ccc(N2CCN(C)CC2)nc1C 72224648 PPSLWNIGHINIJG-ZDUSSCGKSA-N 249.358 1.585 0 40 BDAB Cc1cc(Cl)cc(=O)n1CCC(=O)O 1547138057 HDJCYTHEOSTOKG-UHFFFAOYSA-N 215.636 1.285 0 40 BDAB Cc1ncc(-c2nc(-c3ccncc3)no2)cn1 216621661 VYIHCVPQWPMLBK-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CCN1C(=O)c2ccccc2[C@@H]1CC(=O)O 78403647 HGPJNKWUCVAMTI-JTQLQIEISA-N 219.240 1.678 0 40 BDAB CN1CCC[C@@]1(CCCc1cnccn1)C(=O)O 72343797 ZWRSJFPYLYRSSS-ZDUSSCGKSA-N 249.314 1.348 0 40 BDAB O=C(NC1CCC(O)CC1)c1ccccc1F 33028112 JGRYWIWZRHEXHT-UHFFFAOYSA-N 237.274 1.859 0 40 BDAB COc1cccc([C@H](CO)N2CCCC2)c1 41237239 IPBXPAGIKYBIOX-ZDUSSCGKSA-N 221.300 1.824 0 40 BDAB COc1ccc(C2=NC3(CCCC3)NC2=O)cc1 70451495 ONUPTVLCMCDXOT-UHFFFAOYSA-N 244.294 1.884 0 40 BDAB Cn1cc[n+](C(F)(F)[C@@H](O)c2ccccc2)c1 43879526 BEQYYYOUEWECEK-NSHDSACASA-N 239.245 1.596 0 40 BDAB O=C(CCc1cccc(F)c1)N1CCNCC1 49597389 FIIMKEJKXDDVAQ-UHFFFAOYSA-N 236.290 1.190 0 40 BDAB COC(=O)[C@@]1(N)CC[C@@H]1c1ccccc1 225949681 QJFVJAHFPNSTBC-ZYHUDNBSSA-N 205.257 1.435 0 40 BDAB NCc1cncn1Cc1ccccc1F 85196391 HGNYDWQAKQKQAA-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB C[C@@H]1[C@H](N)C(=O)N1c1cccc2ccccc12 225776863 WMWHRXOHXCNIMQ-RNCFNFMXSA-N 226.279 1.902 0 40 BDAB O=C([C@@H]1CCCC12CC2)N1CC(CO)C1 527531803 DPOROWOGXJTMSL-JTQLQIEISA-N 209.289 1.017 0 40 BDAB CC(=O)C(C(C)=O)C(=O)c1ccoc1C 87196398 UDDXQQNMVSDVIK-UHFFFAOYSA-N 208.213 1.565 0 40 BDAB CCCCn1cccc1CN1CCNCC1 225309852 CHBKKIXDNZQHBK-UHFFFAOYSA-N 221.348 1.693 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C(=O)O)O1 83250295 LCUKHUMNWGIQJL-JGVFFNPUSA-N 245.275 1.143 0 40 BDAB COC(=O)c1cc(Cl)ccc1C(=N)N 199820213 LZPMSVDJBXOAGK-UHFFFAOYSA-N 212.636 1.411 0 40 BDAB CN1CCC[C@H](CN(C)c2ccccn2)C1 98013105 IYEUCLZXFMVMTO-LBPRGKRZSA-N 219.332 1.860 0 40 BDAB CN(C)c1cccc(CN2CCC[C@H](N)C2)c1 96523547 OGPVBHSXTKXYMV-ZDUSSCGKSA-N 233.359 1.676 0 40 BDAB COc1ccc(C)nc1NC(=O)[C@H](C)OC 96445642 PWSHUZRYFXUWLM-QMMMGPOBSA-N 224.260 1.372 0 40 BDAB CC1(CNc2nncs2)CCOCC1 97102122 XIMAGCYMJOXTLF-UHFFFAOYSA-N 213.306 1.767 0 40 BDAB CC(C)CN1CC[C@]2(CCN2c2ncccn2)C1 96076127 NAANVEHYGWXDKY-AWEZNQCLSA-N 246.358 1.787 0 40 BDAB CC1(C)COCCN1C(=O)c1ccco1 36101945 KTUGUXIQXHWSQQ-UHFFFAOYSA-N 209.245 1.531 0 40 BDAB CCS[C@@H]1CC[C@@H](N(C)CC(N)=O)C1 96441704 ZBXZXYBPSXPNKN-RKDXNWHRSA-N 216.350 1.078 0 40 BDAB CCO[C@@H](Cc1ccccc1)N1CCNCC1 95887341 FWVMRBIZUKGBTN-AWEZNQCLSA-N 234.343 1.497 0 40 BDAB Cc1nn2c(CCCCCN)n[nH]c2c1Cl 255187801 GVIJVUPCVLLZNV-UHFFFAOYSA-N 241.726 1.691 0 40 BDAB O=C(O)CCc1cnc2n1CCCCC2 40543020 NXGMAEJNYRWUEN-UHFFFAOYSA-N 208.261 1.627 0 40 BDAB N[C@@H](CO)c1c(Cl)cccc1Cl 38124645 ZHLDOQUAIYQCBT-ZETCQYMHSA-N 206.072 1.986 0 40 BDAB in-vitro CCCNC(=O)CN(C)C(=O)c1ccsc1 39976123 UEXOLKNUOSKGQQ-UHFFFAOYSA-N 240.328 1.346 0 40 BDAB Oc1cc(C2CCOCC2)nc(S)n1 409428735 OASTVHWZKCLSKH-UHFFFAOYSA-N 212.274 1.365 0 40 BDAB CC(=O)NCCc1ccc(-c2ccnn2C)cc1 1889119387 HFHVQDNCGHIVMZ-UHFFFAOYSA-N 243.310 1.766 0 40 BDAB O=C1C[C@@]2(CCCc3sccc32)C(=O)N1 6599399 GJVMOEJAMBYWQV-LLVKDONJSA-N 221.281 1.369 0 40 BDAB O=C(O)[C@@H](O)c1ccc(OC(F)(F)F)cc1 16125687 BQQHBKMJYNSJDN-ZETCQYMHSA-N 236.145 1.703 0 40 BDAB Cc1cs/c(=N/Cc2cccnc2)n1C 12410427 ZAODQVCGPFKGTM-ACCUITESSA-N 219.313 1.891 0 40 BDAB C[C@@H](CN)Cn1cc(Br)cn1 12397757 WIZVAGSZZSJQEO-LURJTMIESA-N 218.098 1.240 0 40 BDAB OCc1nc2ccccc2n1Cc1ccccn1 12544480 ZNOPETNKHCCXGE-UHFFFAOYSA-N 239.278 1.972 0 40 BDAB NC(=O)c1cnc([C@@H]2CCCCN2)s1 205695279 BEWFZDUWERKFII-LURJTMIESA-N 211.290 1.057 0 40 BDAB Cc1cccc(N2CCO[C@H]([C@@H]3CCCO3)C2)n1 157954314 CCTMEHBSDNGDFJ-STQMWFEESA-N 248.326 1.774 0 40 BDAB CCNC(=O)CNc1cc(Cl)ccc1OC 10219958 UZLJRTLCOLDRMG-UHFFFAOYSA-N 242.706 1.897 0 40 BDAB COC(=O)[C@@H](C)N1CCN(c2ccccc2)CC1 22123001 QXFFVYUDKNWRSO-GFCCVEGCSA-N 248.326 1.370 0 40 BDAB CC1(C)COC[C@@H]1NCc1ccc(F)cn1 334666192 QHCSREWYYUBLJW-NSHDSACASA-N 224.279 1.735 0 40 BDAB O=C(O)c1ccc(Cc2nc[nH]n2)cc1 88613655 CJPLKYWVQYAMEK-UHFFFAOYSA-N 203.201 1.094 0 40 BDAB in-vitro CNC(=O)COc1cccc2c1CCCC2 55175138 QONSYTWIZZSYME-UHFFFAOYSA-N 219.284 1.690 0 40 BDAB NCc1nc(-c2c(F)cccc2Cl)no1 20268660 QBKVFPGEXAIBLY-UHFFFAOYSA-N 227.626 1.988 0 40 BDAB Cc1nccn1C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 101388967 HNSBDJBHKVHXOA-MMWGEVLESA-N 246.266 1.355 0 40 BDAB C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 32156409 HBXAVWDHOQFJAH-SFYZADRCSA-N 229.276 1.717 0 40 BDAB CCCN(CCC)C(=O)CCCC(=O)O 21961117 OSFOQQNTRFDYIB-UHFFFAOYSA-N 215.293 1.890 0 40 BDAB in-vitro CC(C)N(C)C(=O)Cc1cccc(N)c1 52922177 SDQGYJBHHNCRFC-UHFFFAOYSA-N 206.289 1.678 0 40 BDAB Cc1n[nH]c(C)c1CNC(=O)c1ccco1 41564723 DVMAGBBHXSRPJH-UHFFFAOYSA-N 219.244 1.550 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)N2CCOCC2)C1 30256 URLDSTLOSXGFNT-GHMZBOCLSA-N 226.320 1.417 0 40 BDAB CCOC(=O)c1nnn(-c2cccnc2)c1C 111190 YAEICGRVXBACGV-UHFFFAOYSA-N 232.243 1.147 0 40 BDAB CSc1nnc(-c2ccncc2)n1C 422626 SLVPRJSDSOWVHT-UHFFFAOYSA-N 206.274 1.599 0 40 BDAB CCC(=O)NCc1ccnc(-n2ccnc2C)c1 47013087 HRNOQHMTXVRYTB-UHFFFAOYSA-N 244.298 1.602 0 40 BDAB Cc1ccc(CCNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1 97036759 ZDJNLCACLQAUIL-VXGBXAGGSA-N 247.294 1.374 0 40 BDAB Cc1ccc(CNC(=O)c2ccco2)cn1 47557400 KMUPWHLDISMQDK-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB CC(C)NCCOC(=O)c1ccccc1 1716627 YBJVBKAAUGYGLY-UHFFFAOYSA-N 207.273 1.841 0 40 BDAB C[C@@H](Cc1ccccc1)N1C(=O)C=CC1=O 1756017 MBTIFPLISNRUNM-JTQLQIEISA-N 215.252 1.543 0 40 BDAB Nc1ccc([C@@H]2C=CS(=O)(=O)C2)cc1 2454689 OZXCGZXCFXQKRY-SECBINFHSA-N 209.270 1.295 0 40 BDAB NC(=O)c1cc(-c2ccc3c(c2)OCO3)no1 2475439 OGZSBMJSVNFNOP-UHFFFAOYSA-N 232.195 1.169 0 40 BDAB O=c1nc(Nc2cccc(Cl)c2)cn[nH]1 2697983 SEKHNWIGAJRKQM-UHFFFAOYSA-N 222.635 1.562 0 40 BDAB COC[C@@H](C)NC(=O)Nc1ccc(OC)cc1 23233260 SEHKNFPVANSAHG-SECBINFHSA-N 238.287 1.852 0 40 BDAB CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 6824253 NSUMALAVFBZVAE-MRVPVSSYSA-N 221.256 1.655 0 40 BDAB O=C(CN1CSCC1=O)Nc1ccccc1 7609427 AFNVYJCQQFJTPO-UHFFFAOYSA-N 236.296 1.158 0 40 BDAB C[C@H]1CNCCN1C(=O)c1cccs1 54370380 ZXBAZKIDQGDEAA-QMMMGPOBSA-N 210.302 1.182 0 40 BDAB c1ccc2c(N[C@@H]3CCNC3)ncnc2c1 52093962 XVTBSEBCNFXKGC-SECBINFHSA-N 214.272 1.404 0 40 BDAB Cc1cccc(N2C(=O)CS[C@@H](C)C2=O)c1 1396975 NEPDXZCYJHNVFY-VIFPVBQESA-N 235.308 1.990 0 40 BDAB CC(=O)Nc1cccc(C(=O)O)c1C(=O)O 3209425 ONSCGVISIRLDJQ-UHFFFAOYSA-N 223.184 1.041 0 40 BDAB in-vitro Cc1n[nH]c(NCc2ccc(F)cc2)n1 35684089 REPNVRJVVBVZSK-UHFFFAOYSA-N 206.224 1.864 0 40 BDAB COC[C@@H](C)NC(=O)Nc1ccccc1F 10101484 NHDMVNLMCYTRAO-MRVPVSSYSA-N 226.251 1.982 0 40 BDAB CC[C@H]1CCCCN1Cc1cc(N)n(C)n1 58083896 NSCIMBSQTMVVSI-NSHDSACASA-N 222.336 1.767 0 40 BDAB CCOc1ccc(NC(=S)NN)cc1 2169721 COOLKSFDRDWEMC-UHFFFAOYSA-N 211.290 1.245 0 40 BDAB in-vitro CNC(=O)c1ccccc1NC(=O)C=C(C)C 27399009 DMZOWSDSTCFXOD-UHFFFAOYSA-N 232.283 1.951 0 40 BDAB CCCN(CC1CC1)C(=S)NC(=O)C1CC1 3306090 PALRSKUBJADIAM-UHFFFAOYSA-N 240.372 1.920 0 40 BDAB CCC[C@@H](N)C(=O)N(C)Cc1cccc(F)c1 36873055 HUAAIFLKUBUYIA-GFCCVEGCSA-N 238.306 1.912 0 40 BDAB COc1ccc([C@H]2NC(=O)NC2=O)cc1Cl 59914413 CHTMUGXSILRLJZ-MRVPVSSYSA-N 240.646 1.229 0 40 BDAB in-vitro Cc1ccc(CC(=O)O[C@H](C)C(N)=O)cc1C 2657330 LLCPCJOEEGEOLG-SNVBAGLBSA-N 235.283 1.263 0 40 BDAB CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1 12977849 PJIQCDWRFYMSRN-UHFFFAOYSA-N 248.330 1.056 0 40 BDAB C[C@H](O)[C@H]1CCN(Cc2ccccc2)C1 82930909 ANQRCZQKWVDTIB-AAEUAGOBSA-N 205.301 1.889 0 40 BDAB in-vitro COC(=O)[C@@H]1C[C@@H](Oc2ccc(C)cc2C)CN1 19735820 PORGOWVHPSLNGC-NEPJUHHUSA-N 249.310 1.586 0 40 BDAB CCCc1nn(C)c(C(=O)O)c1Br 14985168 KMTFOQPBLCPPTP-UHFFFAOYSA-N 247.092 1.833 0 40 BDAB Cn1cc([C@@H]2CCCN2CCCCO)cn1 71797137 BZJZULTYOWCMJH-LBPRGKRZSA-N 223.320 1.330 0 40 BDAB C[C@@H](Oc1cccc(N)c1)C(=O)N1CCCC1 20388467 KLMUDALLYFQFLP-SNVBAGLBSA-N 234.299 1.659 0 40 BDAB CCC[C@H](C)CC(=O)OC[C@@H]1CNC(=O)C1 95451895 GUQNUULFWRYOPY-UWVGGRQHSA-N 227.304 1.492 0 40 BDAB CCc1nsc(N2CCC[C@@H](CO)C2)n1 75877588 JOCVTJPDVMQWPK-MRVPVSSYSA-N 227.333 1.309 0 40 BDAB C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCN1 179234643 VDLZSPGPGNQPPV-SECBINFHSA-N 246.301 1.632 0 40 BDAB CCCCNCc1cnc(NCC)nc1 62717520 FIUQLOYPERIXAV-UHFFFAOYSA-N 208.309 1.798 0 40 BDAB Cc1c(N)cccc1-c1ccc(C(N)=O)o1 73640428 OOMAWOQCJTYDME-UHFFFAOYSA-N 216.240 1.936 0 40 BDAB O=c1ccc(-c2ccco2)nn1CN1CCCC1 79482333 JEKZNKFDDGMARH-UHFFFAOYSA-N 245.282 1.557 0 40 BDAB Cc1ccc(-c2ccc(=O)n(CCN)n2)cc1 33420594 XVPTVJDUIFDIBN-UHFFFAOYSA-N 229.283 1.177 0 40 BDAB COc1ccc([C@H]2CC[C@H](CO)N2)cc1 213517916 MMWBYNKOFUNQKW-ZYHUDNBSSA-N 207.273 1.481 0 40 BDAB CCOc1ccc(CNCC(OC)OC)cc1 37388267 ZBANIMRVIZIGRZ-UHFFFAOYSA-N 239.315 1.794 0 40 BDAB CC(C)N1Cc2cc(N)ccc2CC1=O 211828091 KWGKTGZDDLGDSI-UHFFFAOYSA-N 204.273 1.562 0 40 BDAB CC(C)[C@@H](NCCc1ccccc1)C(=O)O 35390880 ALHZDGLEZWHHFP-GFCCVEGCSA-N 221.300 1.928 0 40 BDAB COC(=O)c1ccn(Cc2ccc(F)cc2)n1 34925975 GQLGVGXUQVKMRT-UHFFFAOYSA-N 234.230 1.857 0 40 BDAB CC(C)NC(=S)N1CCC(C(=O)O)CC1 216930378 FIZXZORTGFBADW-UHFFFAOYSA-N 230.333 1.066 0 40 BDAB COc1ccc(Cn2cnc(C(=O)O)c2)cc1 71535810 XGSNGFRIOQVFBA-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB CC[C@]1(C)CCCN(CCOCCO)C1 75998414 XIERLRGQUDGKFV-GFCCVEGCSA-N 215.337 1.507 0 40 BDAB C[C@H]1C[C@@H](c2ccc(F)cc2)CN1CC(N)=O 76808343 NKFVQCWJTUIPIY-GXSJLCMTSA-N 236.290 1.489 0 40 BDAB O=C(NCC1CCNCC1)c1ccsc1 40434225 JFAJGYWJZJVGAK-UHFFFAOYSA-N 224.329 1.478 0 40 BDAB Cc1nnc(CCC(=O)N2CCCCC2)o1 41193172 BPAMFNCEOSVJLO-UHFFFAOYSA-N 223.276 1.323 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)c1cscn1 83793343 WZJKTHCRGSJVGK-QMMMGPOBSA-N 237.284 1.585 0 40 BDAB OC1[C@]23CCC[C@]2(C3)C(O)[C@]23CCC[C@]12C3 44144009 OOCVEKZQVWCOPA-RGPJTXMSSA-N 220.312 1.843 0 40 BDAB C[C@H](CCO)CNC(=O)c1c(O)cccc1F 225402606 IYKBSEZIDNNJQX-MRVPVSSYSA-N 241.262 1.280 0 40 BDAB CCOC(=O)[C@H](C)[C@@H](C)Nc1ncc(F)cn1 225514838 PIDAIKCBBLGDIJ-HTQZYQBOSA-N 241.266 1.615 0 40 BDAB CCn1nc(C)c2[nH]nc(Br)c21 45921357 GOFOIRFAQTXQGQ-UHFFFAOYSA-N 229.081 1.850 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)[C@@H]([C@@H](N)C(=O)O)C2 225467202 WALVRSLOXOEXQZ-FNOROQBZSA-N 211.305 1.861 0 40 BDAB O=c1c2ccccc2ncn1[C@@H]1CCCNC1 84252956 UVJBIIMGZSTPCV-SNVBAGLBSA-N 229.283 1.321 0 40 BDAB COC(=O)Nc1nc(Cl)c2[nH]ccc2n1 238325198 GELPEWRZWFGCRE-UHFFFAOYSA-N 226.623 1.790 0 40 BDAB c1cc2c(cc1Oc1cn[nH]c1)OCCO2 95095569 IDCFAEOIAMKJTM-UHFFFAOYSA-N 218.212 1.973 0 40 BDAB CCc1ccc(Br)c(N)n1 98175511 LAAYKYFESYQFIA-UHFFFAOYSA-N 201.067 1.989 0 40 BDAB O=C(O)c1c(O)cccc1OC(F)(F)F 96171648 MGLCPEBCRLSTTL-UHFFFAOYSA-N 222.118 1.989 0 40 BDAB CN(C)Cc1ccnc(NCc2csnn2)c1 97378081 UBLRMUGRWQEMAY-UHFFFAOYSA-N 249.343 1.607 0 40 BDAB C[C@](O)(c1cccc(CN)c1)C(F)(F)F 256052779 OPYXESNODAYKJC-VIFPVBQESA-N 219.206 1.915 0 40 BDAB Cc1oncc1C(=O)NCCc1ccoc1 96026020 MRHBQPMZXZNWTG-UHFFFAOYSA-N 220.228 1.549 0 40 BDAB CC(C)N(C1CCCC1)[C@@H]1CNCC[C@]1(C)O 685936086 DIPWZUMYBYQZTB-KGLIPLIRSA-N 240.391 1.752 0 40 BDAB Cc1cncn1CC(=O)N1CCC1(C)C 859510206 IXQYAHAYXGFIRV-UHFFFAOYSA-N 207.277 1.202 0 40 BDAB NCC1CCN(C2CCSCC2)CC1 44512385 UJJHGPJMDRQVBX-UHFFFAOYSA-N 214.378 1.553 0 40 BDAB O=c1c(=O)n(C2CC2)ccn1CC1CCCCC1 1775994821 HNDKKFKABQWGBE-UHFFFAOYSA-N 248.326 1.925 0 40 BDAB O=Cc1nc(C(F)(F)F)n2cccnc12 1563581334 XBAYOJLYIUYFLK-UHFFFAOYSA-N 215.134 1.561 0 40 BDAB CC(=O)c1cc(S(C)(=O)=O)ccc1F 75925128 LPRPBJVBZLIBNN-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB Brc1cnn(CCN2CCCC2)c1 38074786 VFWBITMEGMPKEF-UHFFFAOYSA-N 244.136 1.741 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)C[C@@H]21 76674323 LCSSPFSWPPGTQU-WPRPVWTQSA-N 225.288 1.975 0 40 BDAB CCOC(=O)C(=O)[C@H]1CCCCCC1=O 39433852 DSAQODDOKVVBMA-QMMMGPOBSA-N 212.245 1.268 0 40 BDAB in-vitro CCc1nsc(N2CCOC[C@H]2C)n1 89295617 SZPJRTHPDJEUHN-SSDOTTSWSA-N 213.306 1.326 0 40 BDAB CCSCc1nsc(N(C)C)n1 89603053 XZVVGKXHDQDEBI-UHFFFAOYSA-N 203.336 1.857 0 40 BDAB CC(C)(O)[C@@H]1CCCN1C(=O)NC1CC1 95453695 UYRRXAYTXGENSD-VIFPVBQESA-N 212.293 1.094 0 40 BDAB Cc1cc(C(=O)NC(C)(C)CO)cc(C)c1F 97047426 KAXBFKVGWHEIGF-UHFFFAOYSA-N 239.290 1.943 0 40 BDAB C[C@@H]1CSCCCN1C(=O)Cc1cnc[nH]1 1333569800 WQLKSTCOCZDFFO-SECBINFHSA-N 239.344 1.306 0 40 BDAB c1nc(NC2CCCC2)cc(-n2cncn2)n1 1888853768 MIPAGZNNPWIJIG-UHFFFAOYSA-N 230.275 1.412 0 40 BDAB COc1cc2c(c(C)c1OC)CN(C)C[C@H]2O 261829884 XDHXVBUZZCYQRX-LLVKDONJSA-N 237.299 1.491 0 40 BDAB COc1ccccc1/C=C/C(=O)NC1CC1 8035009 IGJXILQVXNPEBK-RMKNXTFCSA-N 217.268 1.987 0 40 BDAB CC(C)[C@@H](C)NCCC1CS(=O)(=O)C1 389316611 QLLSDZDPGYRGKH-SECBINFHSA-N 219.350 1.055 0 40 BDAB COC(=O)c1cccc2c1OCC[C@@H]2N 16082977 HABSOTRIGFLRPC-VIFPVBQESA-N 207.229 1.256 0 40 BDAB Cc1ccc(N2C[C@@]3(CCNC3)OC2=O)cc1 205684536 RFBICWDTFPDWCU-ZDUSSCGKSA-N 232.283 1.684 0 40 BDAB CCC[C@@H](NC[C@@H]1CCCO1)C(=O)O 22122718 RIBWVDGLRPORIM-DTWKUNHWSA-N 201.266 1.008 0 40 BDAB O=C(O)[C@H](O)c1ccc(O)c2ccsc12 38339520 UDWWLZPFOGNOJD-MRVPVSSYSA-N 224.237 1.725 0 40 BDAB O=C(O)c1cc(C(=O)O)cc(-c2cncnc2)c1 584636541 FIXCBJPJNDNUOF-UHFFFAOYSA-N 244.206 1.540 0 40 BDAB CC1CCN(S(=O)(=O)N2CCCC2)CC1 40490045 MBPMEDPIJGGENQ-UHFFFAOYSA-N 232.349 1.059 0 40 BDAB CN1C[C@@H]2CCN(C(=O)C3(F)CCC3)[C@@H]2C1 1565553012 GSDLCEMFOLHQEP-VHSXEESVSA-N 226.295 1.041 0 40 BDAB CO[C@@H](CCSC)CNC(=O)C(C)(C)C 1775968032 JSUFXKHLTPXHQJ-VIFPVBQESA-N 233.377 1.917 0 40 BDAB COc1cc(F)c(F)cc1C(=O)COC(C)=O 575358220 NTIHSTWDQZNYSW-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB Nc1nc2nonc2nc1Nc1ccc(F)cc1 5569900 OKPZPWPPYHOVMX-UHFFFAOYSA-N 246.205 1.478 0 40 BDAB Cn1nc(C(=O)N2CCCCCCC2)ccc1=O 32666531 QCQZFSPUXNPFAB-UHFFFAOYSA-N 249.314 1.187 0 40 BDAB COc1cccc(C2=NN(C(C)=O)C(C)(C)O2)c1 204695 SVWBFBVGQVAOCY-UHFFFAOYSA-N 248.282 1.972 0 40 BDAB NCCc1nc(-c2cccc(Cl)c2)no1 20268678 CDOGBSWHYDXOBD-UHFFFAOYSA-N 223.663 1.891 0 40 BDAB in-vitro O=C(O)[C@@H]1CCCN1c1ncnc2sccc12 20285322 SNQHAQGRGDHJFK-QMMMGPOBSA-N 249.295 1.745 0 40 BDAB COCCNC(=O)c1ccc(OC(C)C)nc1 32477299 ABGGMKUTZBKPHQ-UHFFFAOYSA-N 238.287 1.245 0 40 BDAB Cc1nc(C)c(-c2cc(C(=O)O)[nH]n2)s1 21729991 WSSQCKWHLRBBTD-UHFFFAOYSA-N 223.257 1.848 0 40 BDAB CC(=O)Cn1nc(-c2ccco2)cc1C(=O)O 32918602 LELOXEZQLPBPMG-UHFFFAOYSA-N 234.211 1.430 0 40 BDAB CN(CCC(=O)O)Cc1ccc2c(c1)OCO2 33465910 OVKVPFNVSCMXHK-UHFFFAOYSA-N 237.255 1.322 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCC(=O)NC(C)(C)C 41749142 WUCNZTZCQFZGAI-DTWKUNHWSA-N 226.320 1.063 0 40 BDAB CCCCNC(=O)c1ccc(CN)cc1 19270896 LDAMZMRSSDWFNA-UHFFFAOYSA-N 206.289 1.675 0 40 BDAB in-vitro O[C@@]1(C(F)(F)F)CC(c2ccco2)=NO1 12374888 MQAUAFYCPUFGHK-ZETCQYMHSA-N 221.134 1.655 0 40 BDAB CS[C@H]1CCC[C@@H]1N(C)CCCO 78947992 XBHRSXQZFZPHGY-UWVGGRQHSA-N 203.351 1.585 0 40 BDAB C[C@]1(CCOCc2ccccc2)NC(=O)NC1=O 1666486 HTCZFYMCCQZEIX-CYBMUJFWSA-N 248.282 1.191 0 40 BDAB in-vitro OC1(c2ccc3[nH]ncc3c2)CCOCC1 2526944 NNIDNLBZDUCAFG-UHFFFAOYSA-N 218.256 1.561 0 40 BDAB O=c1[nH]c(-c2ccccc2)cn1C1CCNCC1 12359760 OPCVKWIYGHICKG-UHFFFAOYSA-N 243.310 1.768 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(=O)O)OC2=O 3846313 YTJIINVGMQPZEF-BUYFANAVSA-N 212.245 1.439 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1ccccc1Cl 4241585 JGQMSOHBYCXLNS-DTWKUNHWSA-N 225.675 1.728 0 40 BDAB CC[C@H](C)NC(=O)c1cnn(C)c1-n1cccc1 43075112 FKNYAILOPDWXDF-JTQLQIEISA-N 246.314 1.739 0 40 BDAB Cc1nnn2cccc(Br)c12 44137806 RMCHLDIYKXARCT-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB Cn1cc(CC(=O)O)c2cc(F)ccc21 26505015 OTQYMPMYLBKLJU-UHFFFAOYSA-N 207.204 1.945 0 40 BDAB CCSc1nnc(N2CCOCC2)n1CC 57861491 NBFYQAIGLDVCME-UHFFFAOYSA-N 242.348 1.247 0 40 BDAB CCc1ccc([C@H]2[C@@H](C(=O)O)CC(=O)N2C)cc1 57956249 BXELZOKBJRIZON-AAEUAGOBSA-N 247.294 1.853 0 40 BDAB O=c1c2ccccc2nc2[nH][nH]c(=S)n12 102934043 INHHOOZWMOSMGF-UHFFFAOYSA-N 218.241 1.233 0 40 BDAB COC(=O)[C@@H](C)SCc1ccccn1 97165361 CVKUQVKSDVGXFD-MRVPVSSYSA-N 211.286 1.876 0 40 BDAB CCCNC(=O)COC(=O)c1ccc(C=O)cc1 58974263 WETWEMJGHGWVPV-UHFFFAOYSA-N 249.266 1.182 0 40 BDAB C=CC(=O)N1CCCc2cc(C(=O)O)ccc21 36895613 NKAGETFKNHKSIX-UHFFFAOYSA-N 231.251 1.850 0 40 BDAB in-vitro CC(C)C(=O)N1CCC2(CC1)OCCO2 11638394 QSUMMBGZBURFST-UHFFFAOYSA-N 213.277 1.008 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccccc1 11958371 NHVVWMMAUCSGQC-LBPRGKRZSA-N 220.316 1.628 0 40 BDAB CN[C@H](C(=O)OC)c1cc(F)c(F)c(F)c1 62713047 KEOQOJFJNWHXQN-VIFPVBQESA-N 233.189 1.537 0 40 BDAB in-vitro Cc1n[nH]c2c1[C@H](c1cnn(C)c1C)CC(=O)N2 6412635 FBEBXGFOKKJTAQ-QMMMGPOBSA-N 245.286 1.234 0 40 BDAB CC(=O)N(C)CC(=O)Nc1c(C)cccc1C 6542869 KMPCUYVKZKIVQS-UHFFFAOYSA-N 234.299 1.720 0 40 BDAB NC(=O)COC(=O)c1ccc(Cl)cc1F 7531477 NQWHASMRHKOGFL-UHFFFAOYSA-N 231.610 1.121 0 40 BDAB N=C(N)c1cncc(Br)c1 84193740 YSHUQBZQLDOQEM-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB CCN1CCC(NC(=O)c2cc(C)on2)CC1 16603323 MPLFTDIHULKDED-UHFFFAOYSA-N 237.303 1.197 0 40 BDAB CC(=O)Nc1cnn(Cc2ccccc2)c1 70263975 UBUUEGXSQMQSCD-UHFFFAOYSA-N 215.256 1.890 0 40 BDAB COc1cc(N)c(Cl)cc1C(=O)N(C)C 82264131 LNMYFWMXVSEKML-UHFFFAOYSA-N 228.679 1.633 0 40 BDAB C[C@@H]1C[C@@H]1NC(=O)CCc1ccc(C(=O)O)cc1 97036700 NZUZZTOOBFSNBL-SKDRFNHKSA-N 247.294 1.842 0 40 BDAB Cc1nc(Cn2ccnc2C(C)C)no1 70423081 NRUGKKFNEAGUDM-UHFFFAOYSA-N 206.249 1.746 0 40 BDAB CCn1nc(C)cc1C(=O)NNc1ccccc1 95395201 WTLPZRYYQGCZFK-UHFFFAOYSA-N 244.298 1.968 0 40 BDAB CO[C@H](CNc1nccn(C)c1=O)C(C)(C)C 75063240 MZSPWFMGVZPCMG-SECBINFHSA-N 239.319 1.253 0 40 BDAB C1CC(N[C@H]2CCN(CC3CC3)C2)CCO1 89598167 DVZFSOAQQXQEBW-ZDUSSCGKSA-N 224.348 1.239 0 40 BDAB OC[C@H]1CNC[C@H]1c1ccc(Cl)s1 307177187 WGPPWTVZVBYNCR-RNFRBKRXSA-N 217.721 1.697 0 40 BDAB O=C1NCCNc2c1cnc1cc(F)ccc21 64874572 RDPFCLSTCMJXSF-UHFFFAOYSA-N 231.230 1.529 0 40 BDAB CCN(CCN1CCCC1)[C@H]1CCCNC1 67459677 KPCMFOLPJWNMAR-ZDUSSCGKSA-N 225.380 1.156 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](n2nccn2)C1 143046684 IEJZROCGEZGFJF-VIFPVBQESA-N 238.291 1.460 0 40 BDAB Cc1c[nH]c(=O)n1-c1ccc([C@H](C)N)cc1 38343238 UYEIEGLYUGHKSN-VIFPVBQESA-N 217.272 1.494 0 40 BDAB c1cncc(OCc2ncn3c2CNCCC3)c1 306127014 FLMAHLKWZOZSEY-UHFFFAOYSA-N 244.298 1.350 0 40 BDAB C[C@@H](c1ccccc1)N1CC(CO)(CO)C1 75172898 JELLGOQTZIVOHW-NSHDSACASA-N 221.300 1.034 0 40 BDAB Cc1noc([C@@H]2CCN(c3cnccn3)C2)n1 72381635 VHWZBBLJWYVOQH-SECBINFHSA-N 231.259 1.162 0 40 BDAB Cc1cc(C)nc(C[C@H]2CCCN(C)C2)n1 72381303 CBMGIPQTPRHSQA-GFCCVEGCSA-N 219.332 1.978 0 40 BDAB C[C@](C(=O)O)(c1ccccc1)N1CCOCC1 37358928 UZFMKMKPBCDKEW-CYBMUJFWSA-N 235.283 1.319 0 40 BDAB C[C@@]1(C(=O)O)CC(c2cccs2)=NO1 71980997 YXYZOOYAJWPNSW-VIFPVBQESA-N 211.242 1.716 0 40 BDAB CC(=O)N(C)c1ccc(Br)cn1 79246880 QKEOFUANYGHFDY-UHFFFAOYSA-N 229.077 1.827 0 40 BDAB CC[C@@H](CO)NC(=O)Cc1ccccc1C 35109622 VFUGPROCXBYJOD-LBPRGKRZSA-N 221.300 1.425 0 40 BDAB COC(=O)CC[C@@]1(OC)CC[C@H](OC)O1 217480256 ZYGXMEBLDCUMTB-ZJUUUORDSA-N 218.249 1.065 0 40 BDAB CC(=O)Cn1c(C)cc(=O)c2ccccc21 40164128 QKRBBYKNBLKKNX-UHFFFAOYSA-N 215.252 1.899 0 40 BDAB Nc1c(N2CCCC2)ncnc1N1CCCC1 40724198 BLQZQWIMPVHFAG-UHFFFAOYSA-N 233.319 1.259 0 40 BDAB O=C1Nc2ccccc2CN1[C@H]1CCCNC1 83351172 FGKIBMQFVBDQKL-NSHDSACASA-N 231.299 1.786 0 40 BDAB COc1nn(C)c2cc(C(=O)O)ccc12 225771985 IVLVQERRMUYMDS-UHFFFAOYSA-N 206.201 1.280 0 40 BDAB CCc1ccccc1Oc1[nH]nnc1C(=O)O 225809959 BGUDAAMKRXOJHR-UHFFFAOYSA-N 233.227 1.858 0 40 BDAB COc1ccc(C(=O)OC[C@H]2CCCNC2)cc1 42768871 QGXNQEMYQMZNOO-NSHDSACASA-N 249.310 1.852 0 40 BDAB Cc1cc(CN[C@@H](C(N)=O)C(C)(C)C)c(C)o1 195573593 HASPEVQSEYMLLK-NSHDSACASA-N 238.331 1.886 0 40 BDAB COC(=O)[C@H](C)Nc1ccc2c(c1)CC(=O)N2C 193337797 XKLLTSOEEAWLFQ-QMMMGPOBSA-N 248.282 1.179 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)c1ccc(F)cc1 143433511 KGNGGTYKMVWQIO-BDAKNGLRSA-N 208.188 1.729 0 40 BDAB NC(=S)c1ncc(C(F)(F)F)cn1 95757316 CYBDIZIFIAXJKN-UHFFFAOYSA-N 207.180 1.130 0 40 BDAB CCn1cc(C2(OC)CCNCC2)cn1 96525688 BRNHMIZITBINAS-UHFFFAOYSA-N 209.293 1.128 0 40 BDAB NCc1ccc2nnc(-c3ccc(F)cc3)n2c1 98214130 YOIQZWVUAKRHHH-UHFFFAOYSA-N 242.257 1.994 0 40 BDAB CONC(=O)NCC1(c2cccc(F)c2)CC1 96417616 KRGNPLPYRWGZKF-UHFFFAOYSA-N 238.262 1.718 0 40 BDAB NC[C@H](c1ccccc1)N1CC[C@@H](C(=O)O)C1 247716067 NHLXFMCTHFWEAP-VXGBXAGGSA-N 234.299 1.093 0 40 BDAB OCCN1CCC[C@@H]1CCc1ccncc1 257289103 PWZGHFMXMPKTOM-CYBMUJFWSA-N 220.316 1.471 0 40 BDAB Cc1cc2c(c(=O)n1CCO)C=C[C@H](C(C)C)O2 257206038 BBPADPSVMJECKH-GFCCVEGCSA-N 249.310 1.579 0 40 BDAB O=C(c1cncc(F)c1)N1CCSCC1 253473191 SNISFMONRKNKDE-UHFFFAOYSA-N 226.276 1.410 0 40 BDAB CC(C)CC(=O)N[C@@H](C)Cn1cccn1 40520822 WZUZDEQSEMMHHA-JTQLQIEISA-N 209.293 1.434 0 40 BDAB CN(C)C(=O)CSc1ccccc1O 50046933 BXUNQQXWTXKOQT-UHFFFAOYSA-N 211.286 1.573 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)c1nccc2ccccc12 585298390 UYUHXHVWDGYSFD-RYUDHWBXSA-N 242.278 1.488 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[Si](C)(C)C[C@@H]1O 584905853 NNSBLSWLYHZQBL-IUCAKERBSA-N 245.395 1.963 0 40 BDAB Cc1cnc(NC(=O)NC[C@H]2CCCO2)s1 43386054 BDHLFIMVHPRZPG-MRVPVSSYSA-N 241.316 1.752 0 40 BDAB O=C(NCc1cccnc1)c1ccncc1F 78057836 DPDPKLHBPKXMMC-UHFFFAOYSA-N 231.230 1.546 0 40 BDAB C[C@@]1(C(=O)O)CCCN1C(=O)c1cccnc1 79480172 SVIQDDNZBFJIAM-LBPRGKRZSA-N 234.255 1.161 0 40 BDAB CCOC(=O)c1n[nH]c(-c2cccc(C)c2)n1 85385912 CTCKIUPPHDTOES-UHFFFAOYSA-N 231.255 1.957 0 40 BDAB in-vitro O=C(c1ccsc1)N1CC[C@@H](n2ccnn2)C1 206923313 RKPNNGUSFHIVIQ-SNVBAGLBSA-N 248.311 1.427 0 40 BDAB COCCOCC(=O)Nc1ccc(F)cc1 40479817 XVOYKQGUAUZOFL-UHFFFAOYSA-N 227.235 1.427 0 40 BDAB Cc1nc(C(=O)N2C[C@H]3CCC[C@H]3C2)co1 681553369 AZOHTVJFRHITCZ-AOOOYVTPSA-N 220.272 1.855 0 40 BDAB Cc1nc(C(=O)N2C[C@H]3CCC[C@@H]3C2)co1 681553373 AZOHTVJFRHITCZ-NXEZZACHSA-N 220.272 1.855 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)[C@H]2C[C@H]21 258014421 NIENFTKLMSKBJA-HRDYMLBCSA-N 212.293 1.343 0 40 BDAB CC(=O)Nc1ccc(OC(=S)N(C)C)cc1 5064785 VIRJIIOVIJIXGG-UHFFFAOYSA-N 238.312 1.870 0 40 BDAB COc1ccc(-c2cc(O)n3ncnc3n2)cc1 18222203 NZLUDYPWORBXRX-UHFFFAOYSA-N 242.238 1.506 0 40 BDAB CN1CCC(N(C)C[C@@H]2CCCNC2)CC1 19505606 DJNLEQIRDJCRKS-GFCCVEGCSA-N 225.380 1.012 0 40 BDAB CS(=O)(=O)N1CCO[C@H](c2ccccc2)C1 36076026 SUJAJVLUJBRNCC-NSHDSACASA-N 241.312 1.020 0 40 BDAB CCN(c1ccccc1OC)[C@@H](C)C(=O)O 224996812 SFKKBIGATXZJQP-VIFPVBQESA-N 223.272 1.995 0 40 BDAB Cc1cccc(NC(=O)c2nccnc2N)n1 22243242 ANCHUSCJUFTBIV-UHFFFAOYSA-N 229.243 1.015 0 40 BDAB Cc1ccccc1-n1c(C)cc(=O)[nH]c1=O 6703042 WUBWQJBEIVRWFR-UHFFFAOYSA-N 216.240 1.143 0 40 BDAB COC[C@@H]1Cn2ncc(Br)c2O1 2088617665 DHXZEFNGZZHIJW-YFKPBYRVSA-N 233.065 1.053 0 40 BDAB O=C1NCC[C@@H]1Oc1ncccc1Cl 585655197 WNICNZJGWIMNMK-ZETCQYMHSA-N 212.636 1.002 0 40 BDAB CC(C)[C@H]1Oc2ccc(C(=O)O)cc2NC1=O 82333552 NMAUKUMJASJCJY-SNVBAGLBSA-N 235.239 1.740 0 40 BDAB C[C@H]1CCCN(CC(=O)NC[C@@H]2CCCO2)C1 40461073 OGHGHPZBORJKGP-RYUDHWBXSA-N 240.347 1.014 0 40 BDAB O=C(Nc1ccc2[nH]ncc2c1)c1cnccn1 20496335 DNURATLFLRRYDO-UHFFFAOYSA-N 239.238 1.605 0 40 BDAB NC(=O)C1CCN(C(=O)CC2CCCC2)CC1 33028052 QBCSYWYAAXWXPX-UHFFFAOYSA-N 238.331 1.291 0 40 BDAB Cc1c[nH]c(CO)cc1=NC(=O)OC(C)(C)C 1857793365 JJUXSUSZJOMLHW-UHFFFAOYSA-N 238.287 1.651 0 40 BDAB COC(=O)n1c(=O)oc2ccc(Cl)cc21 35200 UPIGEFGAUNGPKY-UHFFFAOYSA-N 227.603 1.862 0 40 BDAB COCCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C 78932963 DDXWTBCAYCBKJF-GHMZBOCLSA-N 228.336 1.709 0 40 BDAB CN1c2ccccc2C(=O)N2C(=O)CC[C@@]21C 1589372 VSOJELGDIBHFIY-CYBMUJFWSA-N 230.267 1.615 0 40 BDAB CC[C@@]1(C)C(=O)N(Cl)C(=O)N1Cl 1850116 OFTZZDZZNXTWFO-LURJTMIESA-N 211.048 1.727 0 40 BDAB C[C@@]1(c2cccc(Cl)c2)NC(=O)NC1=O 2047091 CDAMVXKHZACAKQ-JTQLQIEISA-N 224.647 1.395 0 40 BDAB O=C(Cc1ccccc1)O[C@H]1CN2CCC1CC2 4897284 DMFZRWNYDMLYHA-AWEZNQCLSA-N 245.322 1.867 0 40 BDAB OC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@@H](C1)N2 100457242 JPDMMIBUWYMREZ-QWRGUYRKSA-N 247.294 1.517 0 40 BDAB CCn1cc(Br)cc1C(=O)O 47840155 UXFLIFGDKJYOSY-UHFFFAOYSA-N 218.050 1.969 0 40 BDAB in-vitro COc1ccc(CNC(=O)[C@H]2C[C@@H]2C)cn1 12537100 JBRSVIYPKDXYEU-WPRPVWTQSA-N 220.272 1.362 0 40 BDAB Cc1noc(-c2ccc3nccnc3c2)n1 61957956 XXCFZAVDEOFSOA-UHFFFAOYSA-N 212.212 1.988 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(CN)cc2)CCCO1 61914713 CIHROKPWNVOFHB-LLVKDONJSA-N 248.326 1.396 0 40 BDAB CNCc1cn(Cc2ccccc2)cn1 107369649 JWESQEIYSVAFIJ-UHFFFAOYSA-N 201.273 1.651 0 40 BDAB CN(C)CCNC/C=C/c1ccccc1 22075261 MDJZZVXPMQVXPO-RMKNXTFCSA-N 204.317 1.851 0 40 BDAB O=C(c1cnc2ccccc2n1)N1CCOCC1 29486923 GUERFZDUEJGDED-UHFFFAOYSA-N 243.266 1.102 0 40 BDAB Nc1nc(-c2ccc3c(c2)CC(=O)N3)cs1 3491469 YRPIIMJICPLJAO-UHFFFAOYSA-N 231.280 1.887 0 40 BDAB in-vitro Cc1ccccc1C(=O)Nc1nonc1C 8915131 WZOLXESQKZURDJ-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB O=C(NCCNCc1ccccc1)c1ccco1 4498088 HPVVSXNHULMHOR-UHFFFAOYSA-N 244.294 1.799 0 40 BDAB CCCC[C@H](Sc1nnc(N)s1)C(N)=O 67735843 ZBFSQPKPPQGGPL-YFKPBYRVSA-N 246.361 1.257 0 40 BDAB Cc1ccc2c(c1)CC[C@]21COCCN1 306145468 GAKWBNMOAPWBQT-ZDUSSCGKSA-N 203.285 1.756 0 40 BDAB O=C(Nc1ccc(F)cc1)c1ccc(=O)[nH]c1 7639070 HQLPHPCOVPGBEA-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB CC1(C)C[C@@H](NC[C@]2(O)CCOC2)C(C)(C)O1 90848800 XFHPDPYHLXVQIE-ZWNOBZJWSA-N 243.347 1.074 0 40 BDAB O=C(CCn1ccc2ccccc21)NCCCO 96753556 GIWLBZONOBRTPN-UHFFFAOYSA-N 246.310 1.530 0 40 BDAB CC(C)N1CC[C@H](Nc2ncnc3[nH]ncc23)C1 69000626 SETOUXPKBBBRLD-VIFPVBQESA-N 246.318 1.248 0 40 BDAB Cc1cc(C(F)(F)F)cc(N(C)CC(=O)O)n1 71873557 BHYQTAYYXGCSRH-UHFFFAOYSA-N 248.204 1.930 0 40 BDAB CC(=O)NCC(=O)N1CC[C@@]2(CC[C@H](C)C2)C1 97081696 XXPFWAMZBVJZNN-GXFFZTMASA-N 238.331 1.161 0 40 BDAB CCOC(=O)c1ccc2c(c1)NC(=O)CN2 72233357 ZWJQQFCMPAONCU-UHFFFAOYSA-N 220.228 1.227 0 40 BDAB CN(C)C(=O)C(C(F)(F)F)C(F)(F)F 3100054 AVKUZGFHMQVSPO-UHFFFAOYSA-N 223.116 1.815 0 40 BDAB biogenic CC(C)C[C@H](CN(C)C)NS(=O)(=O)C1CC1 189140593 MTVPYOUOCBKPFR-SNVBAGLBSA-N 248.392 1.045 0 40 BDAB CNCc1cnc(N2CCCC2)cc1C 72223486 KRRAQCVKQXJTMP-UHFFFAOYSA-N 205.305 1.710 0 40 BDAB CN(C)C(=O)c1conc1[C@@H]1CCCCN1 72208436 ORNJOZOENJMWKP-VIFPVBQESA-N 223.276 1.191 0 40 BDAB CCN1CCn2c(Br)ccc2C1=O 72414115 YRMQIHKJNZYPGE-UHFFFAOYSA-N 243.104 1.726 0 40 BDAB CN(Cc1cn[nH]c1)c1ncnc2[nH]ccc12 1559274672 GRFKYWPMFHWPHP-UHFFFAOYSA-N 228.259 1.317 0 40 BDAB N[C@H]1CCC[C@H]1NCc1ccc(F)cc1 218873643 FBZYASFAIZMFDP-NWDGAFQWSA-N 208.280 1.795 0 40 BDAB C[C@H]1CN(c2ccc(C=O)o2)C[C@H](C)O1 31973679 QJBPOFOHLBKHLA-IUCAKERBSA-N 209.245 1.706 0 40 BDAB O=C(O)CCc1cc(=O)[nH]c2ccccc12 39234905 RDAPIRBEJHPRAJ-UHFFFAOYSA-N 217.224 1.545 0 40 BDAB COC(=O)[C@@H]1CCC(=O)N(Cc2ccco2)C1 218289505 AMYMYLUCRPUWDE-SECBINFHSA-N 237.255 1.191 0 40 BDAB CON(C)C(=O)Cc1cccc(Cl)c1 34408063 YFRDVUYTWZOECQ-UHFFFAOYSA-N 213.664 1.902 0 40 BDAB C=C=C(CC)[C@@H](C(=O)OC)N(CC)CC 73352449 RMRHIPATFGYXCI-NSHDSACASA-N 211.305 1.991 0 40 BDAB Cc1nc2c(Nc3cnn(C)c3)ncnc2[nH]1 41121286 FHVGOZYCIKNFRX-UHFFFAOYSA-N 229.247 1.138 0 40 BDAB COc1cc([C@@H](N)CC(=O)O)cc(Cl)c1O 44197378 BEJDJLKSTXKRQJ-ZETCQYMHSA-N 245.662 1.529 0 40 BDAB CC(C)OCCCN1CCN[C@@H]2CCC[C@@H]21 225716013 SHGHLIYBOOHATO-OLZOCXBDSA-N 226.364 1.628 0 40 BDAB COC(=O)CCC(=O)c1cccc(OC)c1 43368575 LXQLFZQEAKZYNY-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB COc1ccc(Cl)cc1[C@@H](O)CN 49812318 QIKOLJVWTMCROP-QMMMGPOBSA-N 201.653 1.341 0 40 BDAB COc1cc([C@@H]2CNC(=O)C2)ccc1Cl 199779533 QVLMIZYIOPYZRO-QMMMGPOBSA-N 225.675 1.952 0 40 BDAB CCN(CC)CCN(C)C1CCS(=O)CC1 96499925 RZRDKTFRMRVVCR-UHFFFAOYSA-N 246.420 1.171 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2cccc(O)c2)n1 95534721 VRURVAHYTDLBFK-SNVBAGLBSA-N 232.287 1.833 0 40 BDAB CN(C(=O)C1CC=CC1)C1(C(N)=O)CCCC1 96496608 POSXILQZHZRQQJ-UHFFFAOYSA-N 236.315 1.209 0 40 BDAB O=C1CC[C@@]2(CCCN(CC3CC3)CC2)N1 96047478 YPRDJHRFVNZYKL-CYBMUJFWSA-N 222.332 1.531 0 40 BDAB O=C1N(CC2CC2)c2ccccc2[C@@]12CCNC2 96244831 JTBKPIJMWDTIOO-HNNXBMFYSA-N 242.322 1.674 0 40 BDAB CCOCCCNCc1ccnn1CC 96033622 IZPYNKCRNOKOPZ-UHFFFAOYSA-N 211.309 1.419 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(N)=O 96416870 IPZHOKFZGXCJJP-JGVFFNPUSA-N 228.292 1.165 0 40 BDAB CC1=N[C@@]2(CC[C@@H]3CNC[C@@H]32)C(=O)N1CC1CC1 96261483 KIRLOKMTNDJYLM-MBNYWOFBSA-N 247.342 1.025 0 40 BDAB O[C@H]1CN(Cc2cccnc2)CC[C@@]12CCCO2 257233790 GQTAUBVJMHCBEF-KBPBESRZSA-N 248.326 1.197 0 40 BDAB C=CC(=O)NCCN1CCCC[C@@H]1CC 521394073 IKYJDFNPVYNTMF-NSHDSACASA-N 210.321 1.553 0 40 BDAB Cc1cncc([C@H]2CCCN2Cc2c[nH]cn2)n1 257317123 VIMNGQVRZBWSDP-CYBMUJFWSA-N 243.314 1.845 0 40 BDAB COc1nc(Cl)nc(N2CCCCC2)n1 54345 FORMMFVGAMPGOY-UHFFFAOYSA-N 228.683 1.524 0 40 BDAB Cc1cc(C)n(S(=O)(=O)N2CCCCC2)n1 614513 LILYNJLGNQQJOV-UHFFFAOYSA-N 243.332 1.079 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1C1(N)COC1 575624227 QAUKJGXFTGGQSL-SECBINFHSA-N 242.319 1.114 0 40 BDAB CCOc1ccc(OCC)c(CC(N)=O)c1 685937821 UHAHGONSQIHLHX-UHFFFAOYSA-N 223.272 1.512 0 40 BDAB COc1ccc(OCc2nnnn2C2CC2)cc1 69417406 OKVOJCMRKUNNQR-UHFFFAOYSA-N 246.270 1.596 0 40 BDAB COC(=O)c1ncnc2sc(C)cc12 953035763 QBFAQUWMLSXPLI-UHFFFAOYSA-N 208.242 1.786 0 40 BDAB Cc1ccc(OCCN2CCC[C@@H](O)C2)cc1 47915837 WNDCTCWRSLRIIQ-CYBMUJFWSA-N 235.327 1.831 0 40 BDAB CC(C)C[C@H](C)OC(=O)CNC(=O)C1CC1 84456986 ZHCCNFVFVIWJFD-VIFPVBQESA-N 227.304 1.490 0 40 BDAB CCOC(CN1CC[C@@H](C)[C@H](O)C1)OCC 97161687 KROHTBUACNHGNK-GHMZBOCLSA-N 231.336 1.088 0 40 BDAB C[C@@H]1CCCC[C@H]1CN1CCO[C@H](CO)C1 97372970 SVLQQXIJPAJIMQ-AGIUHOORSA-N 227.348 1.506 0 40 BDAB CN1CC[C@H](NC(=O)OC(C)(C)C)CC1=O 192857791 MUTAXYLQHZYPHG-QMMMGPOBSA-N 228.292 1.132 0 40 BDAB c1ccc2c(c1)C[C@@H](Cn1cncn1)O2 89857920 MJXDWRUXSVNQKC-JTQLQIEISA-N 201.229 1.282 0 40 BDAB CN1CCC(N[C@@H]2CCC[C@H]3OCC[C@H]23)CC1 95423798 YMUYHSLEGBPDRN-MGPQQGTHSA-N 238.375 1.628 0 40 BDAB CN1CCC(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)CC1 95423800 YMUYHSLEGBPDRN-MCIONIFRSA-N 238.375 1.628 0 40 BDAB Cc1cnc2cc3nc(N)n(C)c3cc2n1 203455124 VDYWCSWBQPTHDB-UHFFFAOYSA-N 213.244 1.407 0 40 BDAB in-vitro NCCC(=O)N1CCCc2ccccc21 11755162 DAXCSORKXCGMCI-UHFFFAOYSA-N 204.273 1.315 0 40 BDAB in-vitro Nc1cccnc1NC[C@H](O)c1ccccc1 31670133 CIHFPEDHCTYNBP-LBPRGKRZSA-N 229.283 1.809 0 40 BDAB CCN(CC)c1nc2ccccn2c(=O)c1C=O 33373446 XBTGYMJEDPSMAL-UHFFFAOYSA-N 245.282 1.353 0 40 BDAB Cc1ccccc1CCNc1nc(=O)c(C)n[nH]1 5009560 MCRLUQHAKUXLCX-UHFFFAOYSA-N 244.298 1.436 0 40 BDAB O=C(Cc1ccc2c(c1)OCCO2)N1CCC1 12973885 HOHRCEZIGOBRCS-UHFFFAOYSA-N 233.267 1.233 0 40 BDAB COc1ccc(Cn2cc(N)cn2)cc1OC 19810607 VJFLJUUJAKPCMK-UHFFFAOYSA-N 233.271 1.531 0 40 BDAB C/C=C(/C)C(=O)OCC1=CC[C@@H]2CC[C@@H](O)N12 5412711 XQVNDPLLBCLBDA-HSWQGUFNSA-N 237.299 1.566 0 40 BDAB CCOC(=O)C1CCN(CC(F)F)CC1 20348958 NVENHUBRZBBXRB-UHFFFAOYSA-N 221.247 1.527 0 40 BDAB COc1cc(C(=O)NC2CC2)ccc1N 36292949 QLIWFNYXYRKULH-UHFFFAOYSA-N 206.245 1.170 0 40 BDAB COC(=O)CCC(=O)c1cccc(F)c1OC 575359136 RLOSBAFXHWCBGP-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB CCc1nccn1CC1CN(c2ncccn2)C1 2086884485 ZOLFYXXCCJTEIC-UHFFFAOYSA-N 243.314 1.372 0 40 BDAB Cc1ccccc1CC(=O)N1CC[C@@H](CN)C1 50246133 IZWUTCFBFDPKJV-LBPRGKRZSA-N 232.327 1.345 0 40 BDAB C[C@@H](Nc1ccc(C(F)(F)F)cn1)C(=O)O 20284925 URBPETXETAGOGC-RXMQYKEDSA-N 234.177 1.985 0 40 BDAB NCc1cccc(COC2CCOCC2)c1 40992389 XMGKBBLWNLWJFF-UHFFFAOYSA-N 221.300 1.841 0 40 BDAB in-vitro O=C(C[C@@H]1C=CCC1)N1CCC[C@H](CO)C1 32819006 ZCZYNAYINDDSDV-NEPJUHHUSA-N 223.316 1.574 0 40 BDAB C[C@]1(c2ccc(F)cc2F)NC(=O)NC1=O 22164158 LPAGFHSDFLXSAZ-SNVBAGLBSA-N 226.182 1.019 0 40 BDAB in-vitro OCc1cccc[n+]1Cc1ccccc1 480067 FLQJNJDPLMWZQF-UHFFFAOYSA-N 200.261 1.515 0 40 BDAB CCn1ccn2nnnc2/c1=N/c1ccccc1 103471197 XRTHWFZPURVRJA-QBFSEMIESA-N 240.270 1.178 0 40 BDAB CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCC2)C1 78949026 HKEXPMCSYIAGTR-LLVKDONJSA-N 238.331 1.113 0 40 BDAB COc1ccccc1N[C@@H]1CCS(=O)(=O)C1 3865861 KRRVPZIBPQBWBB-SECBINFHSA-N 241.312 1.294 0 40 BDAB CC(C)(C)COC(=O)CCCNC(=O)C1CC1 84169880 POFXBCOJPJCWQV-UHFFFAOYSA-N 241.331 1.882 0 40 BDAB Cc1nccc(NC2CCC3(CC2)OCCO3)n1 97009695 AXPBXJMDFVOZBO-UHFFFAOYSA-N 249.314 1.883 0 40 BDAB Nc1ccc(Cc2ccc(F)cc2)c(N)n1 53277475 DUMKNGZKVPFVAR-UHFFFAOYSA-N 217.247 1.976 0 40 BDAB in-man O=C(c1ccc(C(F)(F)F)cc1)C(O)O 1719599 GVOIGFCWPBJXSM-UHFFFAOYSA-N 220.146 1.199 0 40 BDAB in-vitro O=C1[C@@H]2COC[C@@H]1CN(Cc1ccccc1)C2 100005344 SLLWALHBEBMXSC-STQMWFEESA-N 231.295 1.334 0 40 BDAB CCOC(=O)Cc1ccc(C(C)=O)cc1 2004062 UYKWAZSTKGYKOG-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB in-vitro N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 50244246 YSMPURKYECKBKX-QMMMGPOBSA-N 231.221 1.638 0 40 BDAB CN1CCC[C@@H]1[C@H]1NCCc2ccccc21 22788807 DRIGFTUOAYXPIK-KGLIPLIRSA-N 216.328 1.968 0 40 BDAB CC(C)COC[C@H](C)NC(=O)[C@@H]1C[C@H]1C 84686643 QJIQZZBRNNMTMX-OUAUKWLOSA-N 213.321 1.820 0 40 BDAB CNc1ccc(S(=O)(=O)N(C)C(C)C)cc1 36928178 DZSMJRABVFFJPC-UHFFFAOYSA-N 242.344 1.757 0 40 BDAB in-vitro NC[C@H]1CC(=O)N(Cc2c(F)cccc2F)C1 11920025 OHDMOKNRYANDRG-MRVPVSSYSA-N 240.253 1.272 0 40 BDAB NC[C@@H](O)c1cccc(Br)c1 13517477 MKDZOLCWDXTLIF-MRVPVSSYSA-N 216.078 1.441 0 40 BDAB in-vitro Cn1c(C(=O)NCCC(=O)O)cc2ccccc21 49543571 STXFOZKLGDCLRE-UHFFFAOYSA-N 246.266 1.383 0 40 BDAB biogenic O=C(Nc1cccc(CO)c1)C(F)(F)F 4207332 FLMROIVGXPZQOV-UHFFFAOYSA-N 219.162 1.680 0 40 BDAB in-vitro CCCNS(=O)(=O)c1ccc(CC)cc1 13938513 ZHXYWUPCYRYEEX-UHFFFAOYSA-N 227.329 1.937 0 40 BDAB O=C1C[C@H](C(=O)O)C[C@H](c2ccccc2)N1 84011337 OMXQPXCUIGPFAL-NXEZZACHSA-N 219.240 1.339 0 40 BDAB CC(C)(C)c1nnnn1[C@@H]1CCCC[C@@H]1O 71921690 FXRPJAKWPOHTHF-BDAKNGLRSA-N 224.308 1.447 0 40 BDAB COCCSc1nnc(-c2ccc[nH]2)o1 18347702 SEKBPHNICKKDCX-UHFFFAOYSA-N 225.273 1.803 0 40 BDAB CCO[C@H]1CCCN(C(=O)N[C@@H](C)C2CC2)C1 84801010 JNBGSBZUEVKVIW-JQWIXIFHSA-N 240.347 1.995 0 40 BDAB CCC[C@H]1CN(C(=O)c2ccnnc2)CCO1 89944617 RGRQDIYCLPSXKD-NSHDSACASA-N 235.287 1.118 0 40 BDAB Cc1cccc(C(=O)NCCn2cccn2)c1 28229103 PCUCVGDEPCHFNY-UHFFFAOYSA-N 229.283 1.622 0 40 BDAB COC(=O)CCc1ccc2c(c1)OCCO2 20220510 JHTKUDDEEBAENU-UHFFFAOYSA-N 222.240 1.563 0 40 BDAB O[C@@H]1CCN(Cc2ccc(Cl)nc2)C1 61709324 MXTQEVGFBGHPNN-SECBINFHSA-N 212.680 1.302 0 40 BDAB COC(=O)CC(=O)c1ccc2c(c1)OCCO2 33947425 RCAKPXLGEPHHTG-UHFFFAOYSA-N 236.223 1.204 0 40 BDAB CCc1cc(C)n(CCOC)c1C(=O)O 78405395 LCKQGRSCAJQTQH-UHFFFAOYSA-N 211.261 1.704 0 40 BDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@](C)(O)CN 72207878 ILMUDZBRIUTWHX-SKDRFNHKSA-N 246.351 1.245 0 40 BDAB CONC(=O)NCCc1cc(C)cc(C)c1 77527146 NRTYBOKYTULULN-UHFFFAOYSA-N 222.288 1.707 0 40 BDAB C[C@@H](N)c1c2c(c[nH]c1=O)CCCCC2 72226581 RWVIADQQRKKITF-MRVPVSSYSA-N 206.289 1.664 0 40 BDAB Cc1nn(C)c2c(N3CCCCC3)ncnc12 32649917 CNVWQNMKSBIYCY-UHFFFAOYSA-N 231.303 1.662 0 40 BDAB O=Cc1c(Cl)cccc1N1CCNCC1 70609486 NRTKCOLTMIMYMQ-UHFFFAOYSA-N 224.691 1.562 0 40 BDAB CC(C)C[C@@H]1C(=O)NCCN1Cc1ccccn1 189795572 YKAZCAZRKNRHKC-CYBMUJFWSA-N 247.342 1.428 0 40 BDAB Cc1ccc2ncc(Br)n2n1 82372935 CDWBUTKBWLPGEV-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB C[C@H]1CCn2c(nc3cc(C(N)=O)ccc32)C1 226252485 UEGNCVYRKPIPOR-QMMMGPOBSA-N 229.283 1.718 0 40 BDAB C[C@H](C[S@](C)=O)N(C)c1ncccc1F 225602189 FFGCKISFFUNLAO-GLEZIHRCSA-N 230.308 1.424 0 40 BDAB CCOC(=O)[C@H](C(C)=O)c1cc(Cl)ncn1 225828700 APXFHMKPTCODAC-SECBINFHSA-N 242.662 1.366 0 40 BDAB CC(C)[C@@H]1CN(C(=O)[C@@H]2CCOC2)CCS1 89802109 KGZURUDMQCHGEA-MNOVXSKESA-N 243.372 1.623 0 40 BDAB Cc1cc(=O)[nH]c(C2(c3ccc(N)cc3)CC2)n1 225320863 XNFVLHVKIFOXOJ-UHFFFAOYSA-N 241.294 1.740 0 40 BDAB Brc1cncnc1N1CCCC1 85465729 UUGCAXZBXLYWGB-UHFFFAOYSA-N 228.093 1.839 0 40 BDAB O=C1N[C@@H](CCc2ccccc2)C(=O)O1 148471662 VQPIAMIUYBADAZ-VIFPVBQESA-N 205.213 1.254 0 40 BDAB COCCOc1cc(C(=O)O)cc(F)c1C 95095510 PNQACVLYASVSDQ-UHFFFAOYSA-N 228.219 1.858 0 40 BDAB CCCCc1nc(N)c2cn(C)cc2n1 96524206 WZKGUKNOQFDDBA-UHFFFAOYSA-N 204.277 1.893 0 40 BDAB Brc1noc(-c2cccnc2)n1 95098293 URTQBEUNKGUCFK-UHFFFAOYSA-N 226.033 1.894 0 40 BDAB CO[C@H](C)c1cc(N)nc([C@@H](C)OC)n1 96529208 XPJAUZCQPWKTBS-RNFRBKRXSA-N 211.265 1.474 0 40 BDAB C1C[C@@H](CN2CCC3(CC2)COC3)CO1 96051234 PKJZJOIAUSEVKW-NSHDSACASA-N 211.305 1.135 0 40 BDAB O=C1N[C@@H](CC(=O)n2ccnc2)c2ccccc21 94993232 HMRFDPNPVPKQFY-NSHDSACASA-N 241.250 1.398 0 40 BDAB O=C(NC[C@@H]1CC12CC2)N1CCC[C@@H]1CF 335271914 XORYZBINSDJGKX-VHSXEESVSA-N 226.295 1.930 0 40 BDAB NC[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 11920023 QOLMBFOCCBCENO-MRVPVSSYSA-N 224.691 1.652 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](CN)C2 256053871 TYYIIMBBHKILHG-VLEAKVRGSA-N 240.347 1.885 0 40 BDAB c1ccc(Nc2nccc([C@H]3CCNC3)n2)nc1 257219470 DGXADHHXMVLMJU-JTQLQIEISA-N 241.298 1.692 0 40 BDAB COCC(=O)N[C@H](C)c1ccccc1C 41298233 YNZOPQTYBLQQAU-SNVBAGLBSA-N 207.273 1.819 0 40 BDAB C[C@H]1[C@@H](CCO)CN1C(=O)OC(C)(C)C 575447751 RICBGKRPLCWKLW-IUCAKERBSA-N 215.293 1.624 0 40 BDAB CN1CCC(Oc2ncc(F)cn2)CC1 142757077 GFYSHHNWGJWPDY-UHFFFAOYSA-N 211.240 1.089 0 40 BDAB c1coc(-c2noc(CN3CCCC3)n2)c1 44069590 UWBNVPHTOLFNNG-UHFFFAOYSA-N 219.244 1.925 0 40 BDAB CCN1CCC[C@@H]1Cn1nc(C)cc1C 75604487 LNTDBMGBLKIJPB-GFCCVEGCSA-N 207.321 1.984 0 40 BDAB CCCOc1cccc(C(=O)N2CC[C@H](N)C2)c1 61668091 FINPLNAXBMFUPV-LBPRGKRZSA-N 248.326 1.649 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](C(=O)O)C1 79036355 VMVJWQZJKYIFJE-HTQZYQBOSA-N 247.266 1.666 0 40 BDAB in-vitro c1cc(C[C@H]2CNCCOC2)c2ccnn2c1 221923855 JXWOSLJBLTYPBH-NSHDSACASA-N 231.299 1.113 0 40 BDAB Nc1nccc(-c2c[nH]c3ncccc23)n1 29135178 HQHSJJZIICGOIX-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB in-vivo CC(C)(C)OC(=O)N[C@]12CC[C@@H]1CNC2 34752175 WATXNHHBICSVMQ-KCJUWKMLSA-N 212.293 1.263 0 40 BDAB Cc1ccc(C2=NO[C@@H]3C=CS(=O)(=O)[C@@H]23)cc1 1738810301 BNCMVPPVOXVBTE-ZYHUDNBSSA-N 249.291 1.409 0 40 BDAB Cc1ccc(OCC(=O)OCCN(C)C)cc1 5683387 TWLMWARUSAODST-UHFFFAOYSA-N 237.299 1.479 0 40 BDAB Cc1nc(/C=C/C(=O)O)c2ccccn12 11667053 AWKCKKLTAPHDHJ-AATRIKPKSA-N 202.213 1.741 0 40 BDAB NCCC1CCN(Cc2cccc(O)c2)CC1 15423992 JPABMEKIUWXQRY-UHFFFAOYSA-N 234.343 1.953 0 40 BDAB O=C(NCC[C@H]1CCCCN1)c1ccccc1 19505860 MANQMTCNSJFKMR-CYBMUJFWSA-N 232.327 1.949 0 40 BDAB CCOc1ccc(CCC(N)=O)cc1OCC 20105213 IMVWYOCFTZOJIU-UHFFFAOYSA-N 237.299 1.902 0 40 BDAB C=CC(=O)Nc1ccc(CC(=O)OC)cc1 238392527 OUSOLYQOAKIYMK-UHFFFAOYSA-N 219.240 1.527 0 40 BDAB Cc1cccc(CN2CCCC[C@@H]2C(N)=O)c1 66563269 HXDWODRBCUYKQL-CYBMUJFWSA-N 232.327 1.835 0 40 BDAB Cc1nc(CN2CCOC3(CCCC3)C2)no1 89718365 GIKBOBMQMKAORC-UHFFFAOYSA-N 237.303 1.523 0 40 BDAB c1cncc(N2CCC[C@@]3(CNCCO3)C2)c1 96226325 AMZZWJAZIRCTFJ-CYBMUJFWSA-N 233.315 1.040 0 40 BDAB O=C(O)Cn1c(=S)[nH]c2ccsc2c1=O 425436 VAJQSHGYXCSNSZ-UHFFFAOYSA-N 242.281 1.205 0 40 BDAB Cc1cc(C(C)(C)C)oc1C(=O)NCCCN 4618953 VGLFRUSHTSJTEO-UHFFFAOYSA-N 238.331 1.964 0 40 BDAB C/C=C/C(=O)N1CCC[C@H](Oc2ccncn2)C1 575609493 MBVBCRGHRHIBOP-FWEMWIAWSA-N 247.298 1.423 0 40 BDAB O=C1C=CC(=O)N1c1cccc2cnccc12 37370154 IZXPFPNXWOVFRX-UHFFFAOYSA-N 224.219 1.664 0 40 BDAB in-vitro C[C@H]1Cc2ccc(OCCN(C)C)cc2[C@@H]1O 1668190 CEOBYMIETDTWSK-IINYFYTJSA-N 235.327 1.853 0 40 BDAB COC(=O)CCc1ccc(NCCO)cc1 1676747 ONGZFGQRQQZCBM-UHFFFAOYSA-N 223.272 1.196 0 40 BDAB COC(=O)c1cc(=O)n(C)c2ccc(OC)cc12 1728941 UNMAQQGSGZQSEJ-UHFFFAOYSA-N 247.250 1.334 0 40 BDAB COCCCCS(=O)(=O)c1ccccn1 78802947 DHYYPRZMGBCBLL-UHFFFAOYSA-N 229.301 1.282 0 40 BDAB CO[C@@H](O)C(=O)c1c2c(cc3c1CCC3)CCC2 6403150 INNTWKKPCYODLV-OAHLLOKOSA-N 246.306 1.812 0 40 BDAB S=c1[nH]ncn2nc3ccccc3c12 6576362 IAWUWODACQREKF-UHFFFAOYSA-N 202.242 1.940 0 40 BDAB C[C@H]1CNCCN1Cc1ccc(Cl)nc1 54372141 HLPWSUZEVFWXAB-VIFPVBQESA-N 225.723 1.529 0 40 BDAB COC1=C(O)[C@H](OC)C=C(/C=C/CO)C1 100497308 KPSUIVGLTSOENJ-CDAZIORVSA-N 212.245 1.296 0 40 BDAB CN1C(=O)C[C@@H](c2ccccc2)[C@H]1C(=O)O 8764146 UEAWNUSPEQALQH-ONGXEEELSA-N 219.240 1.086 0 40 BDAB O=S(=O)(c1ccc(F)cc1)c1cnns1 1391529 XGJQIWWVHMZFPG-UHFFFAOYSA-N 244.272 1.510 0 40 BDAB CCCCC(=O)Nc1nn2c(C)nnc2s1 21526235 VPGSTKSKRLXDEP-UHFFFAOYSA-N 239.304 1.623 0 40 BDAB CCNC(=O)Nc1cccc(NC(C)=O)c1 43466917 ZPJXOKMQDLKETK-UHFFFAOYSA-N 221.260 1.786 0 40 BDAB COC(=O)c1cc(=O)[nH]c2c1C(=O)CC(C)(C)C2 20635924 WCTOXNWPMWVCJI-UHFFFAOYSA-N 249.266 1.317 0 40 BDAB NS(=O)(=O)c1ccc(OC2CCCC2)cc1 36948636 OBKDBYZKMLFWHS-UHFFFAOYSA-N 241.312 1.655 0 40 BDAB in-vitro CCOc1ccccc1[C@@H]1CNC[C@H]1C(=O)O 69272193 VTDDOCWMAQZHMM-WDEREUQCSA-N 235.283 1.473 0 40 BDAB Cn1ccnc1CNc1cnc2ccccc2n1 71140358 PTLLZEZNCOAUEN-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB CC[C@@H](C)CN(C)C(=O)NCCOC 84721689 ZYUWKGWCMRWYLE-SECBINFHSA-N 202.298 1.320 0 40 BDAB O=C(c1ccc(S)nc1)N1CCCC1 14239961 SRWHCIKMKOGGRD-UHFFFAOYSA-N 208.286 1.606 0 40 BDAB in-vitro Cn1cc(CNCc2cccn2C)cn1 20351148 LHSDSXYNRKSZPS-UHFFFAOYSA-N 204.277 1.048 0 40 BDAB C[C@H](NC(=O)N[C@H](C)C(=O)O)c1ccccc1 6929864 WPDVZLRFHGYRGS-DTWKUNHWSA-N 236.271 1.520 0 40 BDAB CCCC[C@@H](Sc1nnc(N)s1)C(N)=O 67735844 ZBFSQPKPPQGGPL-RXMQYKEDSA-N 246.361 1.257 0 40 BDAB CCN(CCO)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 71922892 FIKHGPGIJWMXGH-SDDRHHMPSA-N 242.363 1.835 0 40 BDAB Nc1nc(=O)[nH]c2ccc(Br)cc12 91301680 AGFHZTSZQNBOHM-UHFFFAOYSA-N 240.060 1.268 0 40 BDAB Cc1ccc(C(=O)N(C)CC(=O)NC(C)C)cc1 8353432 VCSCRWMIRVURMS-UHFFFAOYSA-N 248.326 1.592 0 40 BDAB CC1(C)CN(CCc2ccncc2)CCO1 69420572 NHVAKXUPNJLUFB-UHFFFAOYSA-N 220.316 1.735 0 40 BDAB c1cnn(C[C@@H]2CN(CC3CCCC3)CCO2)c1 69483750 XBCXCFFSXAHCIJ-AWEZNQCLSA-N 249.358 1.774 0 40 BDAB Cc1cnn(CC(=O)N[C@@H]2CC=CCC2)c1 98012510 RJGODLYTVOVAOY-LLVKDONJSA-N 219.288 1.416 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](N)C1 95742861 PIFXVPWOUHXSLO-RKDXNWHRSA-N 214.309 1.639 0 40 BDAB in-vitro COc1cc(OC)cc(C2(O)CCNCC2)c1 75108738 IEEGCHLFFPMLIO-UHFFFAOYSA-N 237.299 1.275 0 40 BDAB in-vitro Cc1ccc(CC(=S)N2CCOCC2)o1 409391976 MFPOLMCFDZJYEL-UHFFFAOYSA-N 225.313 1.790 0 40 BDAB CN1CCC(NC2CCSCC2)CC1 35120870 IWQQMDMNXIGDLD-UHFFFAOYSA-N 214.378 1.566 0 40 BDAB COc1ccc(C(=O)c2ncnn2C)cc1 20478304 QYGSWOKQHKLKPS-UHFFFAOYSA-N 217.228 1.055 0 40 BDAB N[C@H](CO)c1cc(Br)ccc1F 38124654 OLKKWVPTLKNLTP-MRVPVSSYSA-N 234.068 1.580 0 40 BDAB N[C@]1(C(=O)O)CCOc2ccc(Cl)cc21 36142168 MVQWVYBYSXQHIB-SNVBAGLBSA-N 227.647 1.361 0 40 BDAB COCCNC(=S)c1ccc(F)cc1 408576297 XCFPLLFXBHNMKF-UHFFFAOYSA-N 213.277 1.737 0 40 BDAB CCCCOCCCOCCCOCCCO 4978403 QSSDFXGXUGCLSY-UHFFFAOYSA-N 248.363 1.999 0 40 BDAB biogenic C=Cc1ccc(N2CCN(CC)CC2)nc1 72225557 XSZYFIRTDIGAMM-UHFFFAOYSA-N 217.316 1.867 0 40 BDAB CCNC(=O)C(=O)NCCCCc1ccccc1 408707054 GOOYIUDNLIDPQO-UHFFFAOYSA-N 248.326 1.262 0 40 BDAB O[C@H](CNC1CC1)COc1ccc(F)cc1 32014945 RPPVFDIILKPXNW-LLVKDONJSA-N 225.263 1.317 0 40 BDAB CNc1cc([C@@H]2CCCN(C)C2)nc(C)n1 72350702 OHMLIHDAHRFOAG-SNVBAGLBSA-N 220.320 1.636 0 40 BDAB CC(C)Cc1noc(CN2CCC(O)CC2)n1 42669858 ZVODEOIGZHNOQT-UHFFFAOYSA-N 239.319 1.225 0 40 BDAB Clc1ccc2nnc(COC3CCC3)n2n1 72221094 AFBDBDJSDULOOV-UHFFFAOYSA-N 238.678 1.847 0 40 BDAB COC(=O)c1c(Cl)cccc1-n1cnnc1 72210106 DJHSRGOVBMJWAO-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB NC(=O)c1c(F)ccc(Br)c1F 75847326 PVFJNNAFSDYDSB-UHFFFAOYSA-N 236.015 1.826 0 40 BDAB COC(=O)[C@H](C)CN(C)C(=O)OC(C)(C)C 42696303 UTZHJRIZVJUPBJ-MRVPVSSYSA-N 231.292 1.662 0 40 BDAB CCNC(=O)CN(CC)C(=O)c1ccsc1 48356687 HCGQYNRCDFQQJI-UHFFFAOYSA-N 240.328 1.346 0 40 BDAB CC(C)C(=O)Nc1nc2ccc(F)cn2n1 84370648 BUFMCNIVSIQZOD-UHFFFAOYSA-N 222.223 1.463 0 40 BDAB COC1CCN(C(=O)Nc2cccnc2)CC1 48343934 WHSIEJNYKCJWND-UHFFFAOYSA-N 235.287 1.724 0 40 BDAB CN(C)CCCNC(=S)Nc1ccncc1 225403369 SHUMHMUDEKQWFG-UHFFFAOYSA-N 238.360 1.320 0 40 BDAB CC(C)(C)Nc1cc(Cl)nc(N)n1 48543962 ZPXNHWOXPKEPBK-UHFFFAOYSA-N 200.673 1.923 0 40 BDAB CN1CCN(C[C@H]2Cc3ccccc3N2)CC1 96524013 HJSYJQQKBBGARB-CYBMUJFWSA-N 231.343 1.271 0 40 BDAB F[C@H]1CCNC[C@@]12CCN(Cc1ccco1)C2 96241252 MQMYWDNJWFITHN-QWHCGFSZSA-N 238.306 1.803 0 40 BDAB COc1ccccc1CC1(N)CCNCC1 98213835 SDCLKFZJSKIHJV-UHFFFAOYSA-N 220.316 1.319 0 40 BDAB CCN(Cc1cn(CC)nc1C)C[C@@H](C)N 96523898 ZMGIJVHYNRRDHE-SNVBAGLBSA-N 224.352 1.381 0 40 BDAB Cc1nnc(C(=O)N2CCC=C(F)C2)s1 335721882 PMMZYLQHILGDRW-UHFFFAOYSA-N 227.264 1.546 0 40 BDAB Cn1nccc1-c1cc(C[C@H]2CCNC2)ccn1 257305956 SSGABKOVKDJRPV-GFCCVEGCSA-N 242.326 1.634 0 40 BDAB O=C(NCc1cccs1)N1C[C@H]2C[C@H]1CO2 371716028 MOVJTMIQNCSDON-DTWKUNHWSA-N 238.312 1.431 0 40 BDAB Cn1ccnc(-c2cnc(C3CC3)o2)c1=O 906181820 QUMZKHYHUDNEQY-UHFFFAOYSA-N 217.228 1.313 0 40 BDAB CCN(CC)C(=O)c1nn(C(C)C)cc1N 685936661 OKXKJQQPUBLCOP-UHFFFAOYSA-N 224.308 1.528 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@](C)(CO)C1 953122128 ZOLDCWHXROBGFW-DKTWLAJQSA-N 215.293 1.672 0 40 BDAB N[C@@H](CO)Cc1cccc(C(F)(F)F)c1 44463732 ZAVKZFYOETWTIT-SECBINFHSA-N 219.206 1.568 0 40 BDAB O=C(NCc1cccs1)c1cnsn1 44972533 SLOYNTIUJZDARU-UHFFFAOYSA-N 225.298 1.530 0 40 BDAB Nc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2 96854340 UTDBLNFAKUZGNT-UHFFFAOYSA-N 244.216 1.716 0 40 BDAB c1ccc(CNc2ncnc3c2CCC3)nc1 61276648 YTPQWVKYOGDMTB-UHFFFAOYSA-N 226.283 1.972 0 40 BDAB CCNC(=O)CSc1nnc(C(C)(C)C)o1 41369608 XDZFCOHJMHAEMO-UHFFFAOYSA-N 243.332 1.595 0 40 BDAB COCCN[C@@H](c1nc(C)no1)C(C)C 95987492 ZSNMEGJDLAEDTL-SECBINFHSA-N 213.281 1.311 0 40 BDAB OCc1c(Cl)ccnc1Br 307448642 LHAVDFFBSZYWTC-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB CC(C)(C)C(=O)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1 244998742 KRNHIFQKLOHWOX-GMTAPVOTSA-N 241.331 1.485 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@]1(C)C(=O)O 141419180 AMYPRFPCITYLTA-RDDDGLTNSA-N 247.266 1.809 0 40 BDAB Cc1c(C(=O)O[C@@H](C)C(N)=O)oc2ccccc12 5310727 HHYILIZXHSOIPL-QMMMGPOBSA-N 247.250 1.772 0 40 BDAB CNC(=S)Nc1ccc(O)c(C(=O)O)c1 5375187 MZNNQZSQEYGSEO-UHFFFAOYSA-N 226.257 1.007 0 40 BDAB Cn1ccnc1SCc1cn2cccnc2n1 12600345 AHQNPSVEZGVKIC-UHFFFAOYSA-N 245.311 1.755 0 40 BDAB Cc1ccc(N[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1C 16133941 AOQSVYINZVHXNI-JHJVBQTASA-N 237.299 1.184 0 40 BDAB CC(=O)N/C(C)=C/C(=O)OCc1ccccc1 16807781 NYVAYJMGDWOMQI-CSKARUKUSA-N 233.267 1.770 0 40 BDAB COc1ccc(N2CCN[C@@H](C)C2=O)cc1 16944529 JMYGBMQWPVOOHE-VIFPVBQESA-N 220.272 1.020 0 40 BDAB CCCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 18036919 MYVFYVDFTPQNBY-VLEAKVRGSA-N 219.284 1.594 0 40 BDAB Cc1ccc(NC(=O)C2CCNCC2)cc1 19410948 KKHRWZACIBGZHA-UHFFFAOYSA-N 218.300 1.933 0 40 BDAB CCCN(CCc1ccccn1)C(=O)[C@@H](C)N 157227301 BMPWDBNGWLVVRI-LLVKDONJSA-N 235.331 1.210 0 40 BDAB COc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1C 8336363 ROGQZMYUTWKZQE-JXMROGBWSA-N 246.266 1.526 0 40 BDAB Cn1nnc2c(NCc3ccccc3)nccc21 19142961 SJXUJTCYZZTQDS-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB CC(C)CNCCOC(=O)c1ccc(N)cc1 1712482 WDICTQVBXKADBP-UHFFFAOYSA-N 236.315 1.671 0 40 BDAB in-man Cc1ccnc(N2C[C@@H]3CCC[C@]3(CO)C2)n1 858804775 SKLVYTNACYHRKL-WCQYABFASA-N 233.315 1.384 0 40 BDAB C#Cc1ccc(CN2CCOCC2)s1 114135887 ZGVGQHFBRWPWQG-UHFFFAOYSA-N 207.298 1.562 0 40 BDAB Nc1nonc1-c1noc(Cc2ccccc2)n1 129310 PEOUWTGSAKYNFW-UHFFFAOYSA-N 243.226 1.293 0 40 BDAB COCCNS(=O)(=O)c1cc(F)ccc1C 32411112 HTMUUZBNPGWCJC-UHFFFAOYSA-N 247.291 1.059 0 40 BDAB CN(C)c1ncccc1CNC(=O)C1CC1 32686988 GRONIZVEKHUFHZ-UHFFFAOYSA-N 219.288 1.174 0 40 BDAB C[C@@H](CCc1ccccc1)NS(C)(=O)=O 2772448 QWPCMNHGFRICCN-JTQLQIEISA-N 227.329 1.557 0 40 BDAB Nc1nnc(CCCc2cccs2)o1 19264162 GCTAFERUZFLDHY-UHFFFAOYSA-N 209.274 1.889 0 40 BDAB in-vitro C[C@H](CN)Cn1cc(Br)cn1 12397759 WIZVAGSZZSJQEO-ZCFIWIBFSA-N 218.098 1.240 0 40 BDAB c1ccc(-c2noc(-c3cnccn3)n2)nc1 8990195 AJHJGBVGRVNXFE-UHFFFAOYSA-N 225.211 1.589 0 40 BDAB O=c1ccc2ccc(OP(=O)(O)O)cc2o1 1637753 CVOMRWJNUPHWRW-UHFFFAOYSA-N 242.123 1.265 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@@H](O)C1 79440912 YLXNIRRSRXUTCK-SECBINFHSA-N 215.293 1.768 0 40 BDAB in-vitro CO[C@H](CN(C)C)C(Cl)(Cl)Cl 2031767 CHUOBFXMRRDKOO-RXMQYKEDSA-N 220.527 1.933 0 40 BDAB N[C@H](CC(=O)O)c1nc2ccccc2s1 2586075 UFNDPITYHPRXGV-ZCFIWIBFSA-N 222.269 1.771 0 40 BDAB CCCCOC(=O)O[C@@H]1CCS(=O)(=O)C1 3160840 BXCNIBJRTSPLJL-MRVPVSSYSA-N 236.289 1.127 0 40 BDAB Cc1cc(C)nc(N2CCC[C@@H](CO)C2)n1 24052913 SDVBRSCINFDUGU-LLVKDONJSA-N 221.304 1.302 0 40 BDAB COc1ccc2c(c1)c(C(=O)O)cn2C 44068888 NQAXCWZGYZFOGC-UHFFFAOYSA-N 205.213 1.885 0 40 BDAB in-vitro COC(=O)c1ccc2nc(C)cc(N)c2c1 26462976 GCWAAIDZQLXZNW-UHFFFAOYSA-N 216.240 1.912 0 40 BDAB CSCCC(=O)N1[C@H](C(=O)O)CCC[C@H]1C 1793552 OZALSLNPMJFRGI-BDAKNGLRSA-N 245.344 1.594 0 40 BDAB CCOC[C@H]1CNCc2cn(CC)nc21 306141853 WIJPZPNFZUUZPK-SNVBAGLBSA-N 209.293 1.126 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C[S@@](=O)O)C(=O)C2 104272475 RJKJVBJXQGOMRP-XCBNKYQSSA-N 216.302 1.604 0 40 BDAB Cc1csc(CNC(=O)N2CCC2)n1 44967482 LTAXMHWYQRRREB-UHFFFAOYSA-N 211.290 1.367 0 40 BDAB CNC(=O)COC(=O)c1ccc2ccccc2n1 3324155 JGWHLLIFKBWWSD-UHFFFAOYSA-N 244.250 1.138 0 40 BDAB COc1ccc(C2(O)CCOCC2)cc1 63076837 JKHDDDBYPDIMGQ-UHFFFAOYSA-N 208.257 1.693 0 40 BDAB CCOC(=O)C(F)(F)c1csc(N)n1 107268918 GDBMSRIBYRPJFM-UHFFFAOYSA-N 222.216 1.380 0 40 BDAB CCCCNS(=O)(=O)c1cccs1 3307918 UBCPHWSXHBDCAB-UHFFFAOYSA-N 219.331 1.827 0 40 BDAB COC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2C1 12888105 QSFZCUIEWFWMCN-PWSUYJOCSA-N 249.310 1.389 0 40 BDAB C[C@@H](N)c1nnc(-c2cccc(F)c2)o1 11586099 BZHZJLJFGVGERU-ZCFIWIBFSA-N 207.208 1.895 0 40 BDAB O=C(NC1CC1)c1ccc(Cn2cncn2)cc1 11605482 RJVABTHXFFNFNC-UHFFFAOYSA-N 242.282 1.219 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)[C@@H]1C[C@@H]1C 59881428 YMXDXNIJWBUTAM-DTWKUNHWSA-N 213.277 1.212 0 40 BDAB COc1ccc2cc(CC(=O)O)c(=O)[nH]c2c1 12016296 PQDUHNVQASKBJU-UHFFFAOYSA-N 233.223 1.164 0 40 BDAB O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCNCC1 38478356 WHBRACGDXAWFBY-CHWSQXEVSA-N 230.311 1.222 0 40 BDAB CCCN(CC(N)=O)[C@@H]1CCc2ccccc2C1 49000787 SKDWOFPCFMCCIC-CQSZACIVSA-N 246.354 1.741 0 40 BDAB CC(C)[C@@H](N)C(=O)N(C)Cc1ccccc1 19434340 NHVVWMMAUCSGQC-GFCCVEGCSA-N 220.316 1.628 0 40 BDAB COCCCNC(=O)N[C@H](C)c1ccccn1 13744638 LSFUXXBMEUMKGG-SNVBAGLBSA-N 237.303 1.478 0 40 BDAB Cc1nc2ccccn2c1CCC(=O)O 19624118 DKYCQEUHOOITEU-UHFFFAOYSA-N 204.229 1.660 0 40 BDAB O=C(NCCO)c1nc2ccccc2s1 4419046 CUJQXBOTRMRSRO-UHFFFAOYSA-N 222.269 1.018 0 40 BDAB Cc1ccc(OCC2CCNCC2)cn1 14631500 PEWDJIVSSXDIQI-UHFFFAOYSA-N 206.289 1.768 0 40 BDAB CC/C=C(\C)C(=O)N1CCN(C(C)C)CC1 96256091 WHPILNZMFZEPCN-WUXMJOGZSA-N 224.348 1.895 0 40 BDAB COCCN1CCn2c(nc3cc(N)ccc32)C1 66442679 NRWHBWSWKKULFG-UHFFFAOYSA-N 246.314 1.081 0 40 BDAB Cn1ccc(NC(=O)c2ccc(Cl)nc2)n1 14899582 RCXKWFPTZLQYJF-UHFFFAOYSA-N 236.662 1.721 0 40 BDAB O=c1[nH]c(-c2ccccc2)nc2c1CCC2 16855223 AGQQOLIHSSZYLE-UHFFFAOYSA-N 212.252 1.926 0 40 BDAB in-vitro CCc1nn2c(=O)c3ccccc3nc2s1 16971344 CENAVPOWPABVIA-UHFFFAOYSA-N 231.280 1.867 0 40 BDAB CN(C[C@@H]1CCCOC1)CC(C)(C)N 82545727 HYGNAMHNQNZXBE-JTQLQIEISA-N 200.326 1.082 0 40 BDAB Cc1nc2c(sc(=S)n2C)c(=O)[nH]1 8892208 UBJSDQUNZGNUDH-UHFFFAOYSA-N 213.287 1.361 0 40 BDAB COCCCCN1CCN(c2ccncc2)CC1 89410232 OIOFQJSXEQQZER-UHFFFAOYSA-N 249.358 1.630 0 40 BDAB CC(C)CONC(=O)c1ccccc1O 89840298 QWKKWDJPFSKOJE-UHFFFAOYSA-N 209.245 1.710 0 40 BDAB CO[C@H](CNC(=O)C1CCCC1)C(C)C 76091616 ZUPYCLIXSSNPSI-LLVKDONJSA-N 213.321 1.964 0 40 BDAB O=C(O)c1csc(Nc2ccncc2)n1 114023183 GUGGCDNQNBWMNU-UHFFFAOYSA-N 221.241 1.980 0 40 BDAB CNCc1c(C)n(C)c2ccc(O)cc12 83284869 MLRFPEIIDSWWJT-UHFFFAOYSA-N 204.273 1.912 0 40 BDAB COc1ccccc1N(C)[C@@H](C)C(=O)O 39320244 UNZOVRGNRFFGBV-QMMMGPOBSA-N 209.245 1.605 0 40 BDAB CCS(=O)(=O)c1ccc(F)c(C(=O)O)c1 36893945 PEGYNVXLVMKJDU-UHFFFAOYSA-N 232.232 1.318 0 40 BDAB Cc1ccc(S(=O)(=O)NCC(C)C)s1 32548681 QWLXSRSBHYEYOC-UHFFFAOYSA-N 233.358 1.991 0 40 BDAB CSc1nccc(N2CCC(O)CC2)n1 72203228 SLBBASDZEITYGG-UHFFFAOYSA-N 225.317 1.160 0 40 BDAB O=C(c1ccccc1)N1C[C@@H]2C[C@H]1CO2 39291607 MSUKDGMHGXXZRV-QWRGUYRKSA-N 203.241 1.300 0 40 BDAB NC1CCC(Nc2ncc(Cl)cn2)CC1 72411169 VUIVJHJLKWBRLD-UHFFFAOYSA-N 226.711 1.812 0 40 BDAB O[C@]1(Cc2ccc(Cl)cc2)CCNC1 33856555 JEIKNPSCGAVTRT-NSHDSACASA-N 211.692 1.607 0 40 BDAB CN[C@H]1CCCN(CC(=O)c2cccs2)C1 79438636 VPKVISDAJWQYMT-JTQLQIEISA-N 238.356 1.615 0 40 BDAB Cc1ccc([C@@H]2CCCN(C(=O)CO)C2)nc1 72381979 HCBXVWDLHUISJU-LLVKDONJSA-N 234.299 1.088 0 40 BDAB Cc1c[nH]nc1[C@H]1CCCN(c2cnccn2)C1 72381606 OVGOUXJEBINITF-NSHDSACASA-N 243.314 1.892 0 40 BDAB O=C(O)c1cc(COc2ccccc2)n[nH]1 36473121 AFRSALMMWMGBPT-UHFFFAOYSA-N 218.212 1.687 0 40 BDAB CCc1nc2ccccc2nc1C(=O)O 77297221 WNDWZLHGXMAFKQ-UHFFFAOYSA-N 202.213 1.890 0 40 BDAB CN(Cc1ccncc1)Cc1csnn1 183737775 KKJBGLIHLDCITB-UHFFFAOYSA-N 220.301 1.565 0 40 BDAB CC1=Nc2ccccc2[C@H](OCC(N)=O)C1 227148426 LREXHDOYTKTXHR-LLVKDONJSA-N 218.256 1.726 0 40 BDAB CC(C)NC(=O)NCCCOC1CCOCC1 80564788 OXIVDIMIHIBFBR-UHFFFAOYSA-N 244.335 1.280 0 40 BDAB Cc1ccc([C@@H]2CNC[C@@H]2C(=O)O)s1 82373348 AKPKENFDUSQNKO-SFYZADRCSA-N 211.286 1.444 0 40 BDAB Cn1cc(Cc2cccc(F)c2)nc1N 199550853 PERFIUDXZCFHFD-UHFFFAOYSA-N 205.236 1.732 0 40 BDAB CCc1ccc(CC)c(CNS(C)(=O)=O)c1 223635021 PJOCUTQJWODPOE-UHFFFAOYSA-N 241.356 1.861 0 40 BDAB CCOC(=O)c1cc(CN)cnc1C(F)(F)F 96529553 RKNFEWFEJOQOKG-UHFFFAOYSA-N 248.204 1.736 0 40 BDAB COc1ccc2nc(C(=O)O)cnc2c1 98175251 WOFSCZHVLURJJZ-UHFFFAOYSA-N 204.185 1.337 0 40 BDAB CC1(C)OC[C@H](COCC(=O)C2CC2)O1 149996427 GZZIKMPCUUPNOC-VIFPVBQESA-N 214.261 1.134 0 40 BDAB O=c1c2cccc(Cl)c2nnn1CCCF 335468713 ARHDTQGMCZXQGF-UHFFFAOYSA-N 241.653 1.805 0 40 BDAB CCNc1ccnc(OCC2CCNCC2)n1 91351864 CBFXHHKJUIWKHB-UHFFFAOYSA-N 236.319 1.287 0 40 BDAB Cc1cc(C(=O)OCCCNC(N)=O)c(C)o1 96442265 PRTWBTSYIKMBAC-UHFFFAOYSA-N 240.259 1.112 0 40 BDAB Cc1cc(C)c(NC(=S)C(N)=O)c(C)c1 98175483 SKCDHKASCQEAKG-UHFFFAOYSA-N 222.313 1.836 0 40 BDAB CCCn1cc(CNc2ccn(C)n2)c(C)n1 256052862 OYZUJXGCMDBAAX-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CC1(C)[C@H](C(=O)O)CC(=O)N1Cc1ccccc1 259202935 JBGDWNXEGSJDLO-NSHDSACASA-N 247.294 1.898 0 40 BDAB Cc1sc(=O)n(CCC(=O)O)c1C 21949219 LRVYRTVQFXRLMY-UHFFFAOYSA-N 201.247 1.001 0 40 BDAB in-vitro N[C@@H]1CCN(c2cccc(Br)c2)C1 33426926 ZSMIAVSFNGTAEH-SECBINFHSA-N 241.132 1.987 0 40 BDAB in-vitro Cn1cc2cnn([C@H]3CCCC3(C)C)c(=O)c2n1 669598297 QJFHDUBYMBBAAX-JTQLQIEISA-N 246.314 1.881 0 40 BDAB Oc1ccc(-c2nnnn2CC(F)(F)F)nc1 685938649 YBAPSAZHQCDNLR-UHFFFAOYSA-N 245.164 1.003 0 40 BDAB CN1C(=O)C[C@H](CO)[C@@H]1c1cccc(Cl)c1 68576471 XYPXKAUXYJTSMD-SKDRFNHKSA-N 239.702 1.852 0 40 BDAB in-vitro COC(=O)C1(N)CCC(OC(F)(F)F)CC1 953033683 DVBAGLWSMRHJBW-UHFFFAOYSA-N 241.209 1.336 0 40 BDAB CCCCCNC(=O)N(C)C[C@H](O)C1CC1 75107911 NSCKDALQIVVXEB-NSHDSACASA-N 228.336 1.589 0 40 BDAB Cc1cc(C(=O)N[C@@H]2CCCc3cn[nH]c32)[nH]n1 95969395 QBUFWUBKBIRNSC-SECBINFHSA-N 245.286 1.249 0 40 BDAB CCOC(=O)c1n[nH]c2cc(OC)ccc12 75884104 QQJCYCCREWJCKH-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB in-vitro COC(=O)c1ccc(Br)nc1O 307249676 KCSSJRLFCZNCCZ-UHFFFAOYSA-N 232.033 1.336 0 40 BDAB COC(=O)[C@H]1COc2c(cccc2OC)C1 2599400 JBALJYNIRSHMLQ-SECBINFHSA-N 222.240 1.419 0 40 BDAB in-vitro CC(=O)c1ccc(F)cc1S(C)(=O)=O 238142456 IBSMQSDZWNRYCW-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB NC[C@H](O)c1ccccc1OC(F)(F)F 20216698 FRLYCJVPGMLVEF-ZETCQYMHSA-N 221.178 1.577 0 40 BDAB in-vitro CCOC(=O)[C@H]1CC(=O)c2ccccc2C1 5831352 CNCAIYXTLXJJQG-SNVBAGLBSA-N 218.252 1.995 0 40 BDAB CN1C(=O)CC[C@@H]1c1nc2ccccc2[nH]1 5502679 SGETVQCCZFNILB-SNVBAGLBSA-N 215.256 1.856 0 40 BDAB COc1ccc(-n2nc(C(C)=O)sc2=N)cc1 5379327 HXIKIXHIDPLNMP-UHFFFAOYSA-N 249.295 1.624 0 40 BDAB CCCNC(=O)Cc1ccc(OC)c(OC)c1 5430916 MXHJZBGKXBUGTP-UHFFFAOYSA-N 237.299 1.773 0 40 BDAB CCCc1cc(COCCC(=O)O)on1 12398804 HBNREZDPOANESX-UHFFFAOYSA-N 213.233 1.618 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1 12647887 JBAVOCOOEULXTJ-JTQLQIEISA-N 241.674 1.992 0 40 BDAB C[C@H](O)c1cccc(NS(C)(=O)=O)c1 16576768 NGWOXWYGDUQQDU-ZETCQYMHSA-N 215.274 1.111 0 40 BDAB C[C@H](NC(=O)CCn1cccn1)c1ccncc1 19459741 GFAOZMUNMZPWDX-NSHDSACASA-N 244.298 1.546 0 40 BDAB CCOC(=O)/C(C(N)=O)=C(/C)C=C(C)C 1709757 OAZQTFGNEFSKAZ-HJWRWDBZSA-N 211.261 1.318 0 40 BDAB Cc1ccc(Cn2ccn3nccc3c2=O)cc1 1888888374 HPRGQIAINHPTKN-UHFFFAOYSA-N 239.278 1.853 0 40 BDAB O=C(c1cc(Cl)ccc1O)N1CCOCC1 19837002 NGQGPXMGVUOHTG-UHFFFAOYSA-N 241.674 1.518 0 40 BDAB NC(=O)c1cccc(NC(=O)c2ccccn2)c1 13012572 YFWFUMDTIVXHCN-UHFFFAOYSA-N 241.250 1.433 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1ccco1 253370932 YJIFMIDCSSZDJK-BBBLOLIVSA-N 249.266 1.664 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CCCC1 6742568 YLFMXKNMYTYVQE-RCWTZXSCSA-N 237.299 1.356 0 40 BDAB Cc1ccc(F)cc1NCCOCCO 40228878 QJJORYMLJBFMJE-UHFFFAOYSA-N 213.252 1.555 0 40 BDAB O=C(NCc1ccco1)N1CCSCC1 40549213 HBPLIAJUNBLFLU-UHFFFAOYSA-N 226.301 1.538 0 40 BDAB CCc1ccc(C(=O)N[C@H](C)Cn2ccnc2)o1 40522663 QRSCHTJMOLROSK-SNVBAGLBSA-N 247.298 1.857 0 40 BDAB C[C@@H](CO)NC(=O)Nc1cccc(Cl)c1F 40526665 JWJFFCMVMALQGK-LURJTMIESA-N 246.669 1.981 0 40 BDAB c1ccc2[nH]c(Nn3cnnc3)nc2c1 386455 DQPGDVUPCKMJQS-UHFFFAOYSA-N 200.205 1.030 0 40 BDAB CCCn1ccnc1SCC(=O)N1CCC1 32777181 YFKMXTGFQRDAFK-UHFFFAOYSA-N 239.344 1.618 0 40 BDAB C[C@H](C(=O)N(C)C)N(C)Cc1ccco1 41392485 KRYRVMJNAGHZCG-SECBINFHSA-N 210.277 1.188 0 40 BDAB c1ccc(-c2n[nH]c(-c3cccnc3)n2)nc1 505341 PXXUPJGPPDCKES-UHFFFAOYSA-N 223.239 1.929 0 40 BDAB CC(C)Sc1ncnc2c1cnn2CCO 82071 WSHYNEQAHYFOEO-UHFFFAOYSA-N 238.316 1.319 0 40 BDAB COc1ccc(Cn2cc(N)cn2)cc1 19810601 FDECMPHXYDYHEZ-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB in-vitro Cc1nccc(C[C@@H]2CCC[C@H]3CNC[C@H]23)n1 77010521 BIVAKOCSMKQQMP-SGMGOOAPSA-N 231.343 1.963 0 40 BDAB COc1cc2c(c(Cl)c1O)C(=O)OC2 1679232 OHKJBDFZKMNCHQ-UHFFFAOYSA-N 214.604 1.725 0 40 BDAB CN(Cc1ccccc1)C(=O)C(C)(C)C(=O)O 77370613 ADKLTTYQRVQVLC-UHFFFAOYSA-N 235.283 1.756 0 40 BDAB CCOC(=O)C(C)(C)c1csc(N)n1 78404215 MSXIJOZJYSPLGG-UHFFFAOYSA-N 214.290 1.566 0 40 BDAB in-vitro CCCn1nnnc1Cn1cnc2ccccc21 78503086 RIGHKAKOATWOGJ-UHFFFAOYSA-N 242.286 1.481 0 40 BDAB C[C@H](O)[C@@H](C)SCC(=O)NCc1ccco1 79068990 MVPRSGFZXTUAJH-DTWKUNHWSA-N 243.328 1.398 0 40 BDAB c1cc2c(cc1C1OCCCO1)OCO2 1598933 AQGAJQAUFQOCON-UHFFFAOYSA-N 208.213 1.851 0 40 BDAB Cc1ccc(C[C@]2(C(=O)O)CCCN2)cc1 2527735 SBPRAVICAMGXQI-ZDUSSCGKSA-N 219.284 1.744 0 40 BDAB O[C@H]1CCCN(c2ncnc3cccc(F)c23)C1 54041616 KAULJQDYXRVDQT-VIFPVBQESA-N 247.273 1.730 0 40 BDAB CC(C)(C)NC(=O)COC(=O)c1cccs1 4575105 QUTKNLYCXFSWSJ-UHFFFAOYSA-N 241.312 1.820 0 40 BDAB N=C(N)SCCS(=O)(=O)c1ccccc1 4511789 WYMJGIAELBYPKX-UHFFFAOYSA-N 244.341 1.087 0 40 BDAB CCCCNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 6648030 DLQOSNOUOZSFLB-WDEREUQCSA-N 240.347 1.598 0 40 BDAB O=C(NCc1ccncc1)c1ccco1 1000546 AYPSIDFEMRFDTL-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB CCS(=O)(=O)Nc1ccc2c(c1)OCO2 1002519 KWDLWVODBXJFLJ-UHFFFAOYSA-N 229.257 1.177 0 40 BDAB FC(F)(F)c1ccc(O[C@H]2CCNC2)nc1 42783028 PUDPLGBLONPBJE-QMMMGPOBSA-N 232.205 1.841 0 40 BDAB in-vitro Cc1noc(NC(=O)c2ccccc2)n1 42702747 AUMIBSCLNYHHLL-UHFFFAOYSA-N 203.201 1.630 0 40 BDAB O=C(O)CNc1c(F)c(F)nc(F)c1F 1240872 FUWFWRZYRSJUOV-UHFFFAOYSA-N 224.113 1.135 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](O)CC1 34543986 YOSDSNLBVMRZSO-BDAKNGLRSA-N 213.277 1.591 0 40 BDAB O=C(NC1CCCCC1)c1[nH]nc2c1CNCC2 34789285 PIOIPDZKLUNCGW-UHFFFAOYSA-N 248.330 1.118 0 40 BDAB CONC(=O)Cc1coc2cc(OC)ccc12 25821488 YELIMCDLOCOHTG-UHFFFAOYSA-N 235.239 1.662 0 40 BDAB Cc1nsc(NC(=O)N2CCC(F)CC2)n1 55242952 VKZGWACZVQVOCS-UHFFFAOYSA-N 244.295 1.812 0 40 BDAB Oc1cccc(CCCN2CCOCC2)c1 62184299 VIXXUOKLKHZMIQ-UHFFFAOYSA-N 221.300 1.657 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)c1cc(C)on1 48265428 NNNHDYNJSLMUNB-JTQLQIEISA-N 238.287 1.482 0 40 BDAB c1ccc(-n2cnnc2[C@@H]2CCCNC2)cc1 54526803 DYTYUZGOIYLDAT-LLVKDONJSA-N 228.299 1.734 0 40 BDAB CC1(C)OC(=O)[C@H]2C(=O)O[C@]3(C)CC[C@@H]1[C@@H]2C3 100641936 BOGWRXDLEWNHCD-QRIDJOKKSA-N 238.283 1.670 0 40 BDAB CCC(CC)[C@@H](O)CNC(=O)NCC1CC1 71897568 MTJFROIEPKTNFQ-NSHDSACASA-N 228.336 1.493 0 40 BDAB C1CC2(CCN1)C[C@H](OCC1CC1)CO2 66346545 CNCCLEISDPQKCF-NSHDSACASA-N 211.305 1.324 0 40 BDAB CC/C=C/C(=O)OCc1ccc(C(N)=O)cc1 10836245 NWPWSUZNIDBQCZ-ONEGZZNKSA-N 233.267 1.795 0 40 BDAB CCOC(=O)CCCC(=O)c1cccnc1 2379083 RIZVLYOSIGTCNI-UHFFFAOYSA-N 221.256 1.998 0 40 BDAB CC(C)n1c(CCN)nc2cccnc21 45796159 YNHXZZYHLXIZFL-UHFFFAOYSA-N 204.277 1.513 0 40 BDAB CC(=O)c1ccc(CN2CCOCC2)cc1 59834920 SHYZKDDYXJZONY-UHFFFAOYSA-N 219.284 1.721 0 40 BDAB O=C(O)c1cnn2c(C(F)(F)F)ccnc12 2537077 VJNJSFNQOGTRDI-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB C[C@H](CC(=O)O)NC(=O)c1ccc2c(c1)CCC2 36966876 TVVWVNYAAMUXPT-SECBINFHSA-N 247.294 1.768 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@@H](O)C2)cc1 12904570 QQIGWRFZHRXNSA-CYBMUJFWSA-N 233.311 1.846 0 40 BDAB O[C@H]1CCCC[C@@H]1N1CCN(C2CCC2)CC1 309982561 GVMGTTQVGPMPSI-KBPBESRZSA-N 238.375 1.460 0 40 BDAB COc1ccc(N2N=C(C(=O)O)CCC2=O)cc1 5004331 HKXAFHMZUUTDAL-UHFFFAOYSA-N 248.238 1.263 0 40 BDAB CC/C=C(\C)C(=O)N1CCC(C(=O)O)CC1 19518516 REKDWRYTWKMAOI-RUDMXATFSA-N 225.288 1.666 0 40 BDAB CC(C)OCCCC(=O)N[C@@H]1CCC[C@@H]1O 96010571 VIBDAKBIUOXGEG-MNOVXSKESA-N 229.320 1.221 0 40 BDAB OCCCN[C@H]1CCc2cc3c(cc21)OCCO3 95419177 POWLULTVDWDDHB-LBPRGKRZSA-N 249.310 1.417 0 40 BDAB CC(C)CCOC(=O)[C@@H](C)N1C(=O)CCC1=O 95954560 HSGXRMVGORCALX-SECBINFHSA-N 241.287 1.113 0 40 BDAB Clc1cccnc1N[C@@H]1CCc2ncnn2C1 95964912 FZVPIKBPGZORHW-MRVPVSSYSA-N 249.705 1.753 0 40 BDAB COCCNC(=O)Nc1cc(C)cc(C)n1 95943306 WQQJHDPKQNXIMF-UHFFFAOYSA-N 223.276 1.466 0 40 BDAB Nc1cccc(C[S@](=O)C2CCOCC2)c1 62055702 SKIPQLSRHCAKAS-MRXNPFEDSA-N 239.340 1.697 0 40 BDAB in-vitro COCC(=O)NCCSc1ccc(C)cc1 61478453 RBJKFBRCNQZJJZ-UHFFFAOYSA-N 239.340 1.850 0 40 BDAB CN(Cc1ccccc1)C(=O)n1cc[n+](C)c1 32628716 HHSRFVNUEVPAOZ-UHFFFAOYSA-N 230.291 1.413 0 40 BDAB Cc1ccc([C@@H]2C[C@]2(N)C(=O)O)cc1C 62713208 FWNMNSGLTGJTAR-CMPLNLGQSA-N 205.257 1.573 0 40 BDAB Cc1cccc(Cn2cnc(CN)c2)c1 71508257 MQKKCIYROFCDGP-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB Cc1nc2n(n1)[C@@H](c1ccco1)C[C@@H](C)N2 79487645 VYMXBTDSVWQCSK-VXNVDRBHSA-N 218.260 1.973 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C(F)(F)F)CCN1 217454645 JTJHDIGEQRHIJX-WDSKDSINSA-N 211.183 1.090 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@@H]1c1cccc(OC)c1 217670136 LNISMTZZVFQDHO-OLZOCXBDSA-N 249.310 1.513 0 40 BDAB O=C(O)[C@H]1CC(Cc2ccccc2)=NO1 217846842 FIAGCFBMENMADU-SNVBAGLBSA-N 205.213 1.459 0 40 BDAB O=C(O)c1ccc2c(c1)OCC1(CC1)CO2 211441237 KPAUPNPDIZETKL-UHFFFAOYSA-N 220.224 1.936 0 40 BDAB CC[C@H](N)c1ccc(N2CCOCC2)nc1 72225495 SOPVZPCCCHAUFG-NSHDSACASA-N 221.304 1.328 0 40 BDAB CC[C@@H](NC)[C@H](C)NC(=O)OC(C)(C)C 72207611 WIMPVGZRKLLUJS-DTWKUNHWSA-N 216.325 1.898 0 40 BDAB NC(=O)c1ccc(Cl)nc1C(F)F 217780980 AZLRWXTWCPSMGM-UHFFFAOYSA-N 206.579 1.772 0 40 BDAB O=C(NCc1cccnc1)C1CC(F)(F)C1 336169777 PFMZQTSGJNIPJD-UHFFFAOYSA-N 226.226 1.743 0 40 BDAB COc1ccc(OC)c([C@H]2C[C@@H]2CN)c1 41215835 VDXXDEUJMOZAFE-SCZZXKLOSA-N 207.273 1.766 0 40 BDAB C[C@@H]1C[C@@](N)(C(=O)O)c2cc(Cl)ccc2O1 79036704 GIBFYNPVWIRWQJ-KBUNVGBDSA-N 241.674 1.750 0 40 BDAB O=C(O)c1cc(=O)[nH]c(-c2ccccc2F)n1 49469999 WOFHQKRNPVSHLD-UHFFFAOYSA-N 234.186 1.274 0 40 BDAB NCC(=O)NCc1ccccc1Br 42419479 XVYZDVUWMQPVRE-UHFFFAOYSA-N 243.104 1.024 0 40 BDAB Cc1nn(C)c2cnn(C(=O)c3cccs3)c12 41123462 BWJBCTLVECUSJR-UHFFFAOYSA-N 246.295 1.828 0 40 BDAB C/C=C/CCNC(=O)NCC1(OC)CCC1 96500150 YVQONSMBVWBOFK-ONEGZZNKSA-N 226.320 1.821 0 40 BDAB Cc1cccc([C@H]2N[C@@H](C(=O)O)CS2)n1 96170784 NWULAZSWWCOTGJ-BDAKNGLRSA-N 224.285 1.178 0 40 BDAB CON(C)C(=O)c1ccnc(C(F)(F)F)n1 144880705 AOWRRSBJOZBUFW-UHFFFAOYSA-N 235.165 1.129 0 40 BDAB CN1CCC2(CCN(CC3CC3)CC2)C1=O 96046724 OPMLCUAIQNXVDH-UHFFFAOYSA-N 222.332 1.341 0 40 BDAB CS(=O)(=O)c1cccc(C2(C(=O)O)CC2)c1 144041340 IVGIHNHRFVAPRE-UHFFFAOYSA-N 240.280 1.206 0 40 BDAB Nc1cnn(CCO)c1-c1c(F)cccc1F 96527576 QNPWAFFUQPSPHQ-UHFFFAOYSA-N 239.225 1.403 0 40 BDAB Cc1cn2c(CC(=O)O)c(Cl)nc2s1 256050607 FSPDFKRPUVAECM-UHFFFAOYSA-N 230.676 1.985 0 40 BDAB CCn1nc(C(=O)N2CCCCC2)cc1N 258005589 ZPXMKXIQHQKSRN-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CCOC(=O)[C@H]1CCCCC1(OC)OC 139116055 BNWIWCBKBIATCD-SECBINFHSA-N 216.277 1.729 0 40 BDAB CCOC(=O)C[C@@H](n1cccn1)C(F)(F)F 594903132 IHVXKDALLQCLOZ-SSDOTTSWSA-N 236.193 1.940 0 40 BDAB COc1ccc(CNC[C@H](O)C(F)(F)F)cc1 70183825 RNAZGBBVCWWZJH-JTQLQIEISA-N 249.232 1.708 0 40 BDAB CN(C)C(=O)CCOc1ccc(N)cc1F 37897540 UQOSNBYFUAVAKY-UHFFFAOYSA-N 226.251 1.265 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]2C[C@H]21 169511560 OUIBHCFUGWXKHT-DJLDLDEBSA-N 241.287 1.859 0 40 BDAB C[C@@H]1CSC(SCCC(N)=O)=N1 89523363 CUIGFWDHMATMSV-RXMQYKEDSA-N 204.320 1.086 0 40 BDAB COC(=O)c1c(F)c(F)c(N)c(F)c1F 2525767 QHJAHQQDVVZPLK-UHFFFAOYSA-N 223.125 1.612 0 40 BDAB in-vitro COCCNC(=O)Nc1cn(C)c2ccccc12 5265638 KIANYABFVKNOJA-UHFFFAOYSA-N 247.298 1.946 0 40 BDAB C[C@@H](C/C=C/C[C@H](C)C(=O)O)C(=O)O 144334685 FEOIBFDNHITXQU-HENSLRDNSA-N 200.234 1.764 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N1CC2(CCNC[C@@H]2F)C1 575631042 LETKLSSEHQXKTI-VIFPVBQESA-N 244.310 1.555 0 40 BDAB CN1CCC(NC(=O)NC2CCCC2)CC1 31022921 SPXJETPCWUGXQT-UHFFFAOYSA-N 225.336 1.322 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)CCO1 11454966 ZKMKLSKKPIXKQQ-SECBINFHSA-N 249.266 1.276 0 40 BDAB NCC(=O)N1CCC(Cc2ccccc2)CC1 11957253 KUKWWLMXEXGEDA-UHFFFAOYSA-N 232.327 1.426 0 40 BDAB Cn1nc(C2CC2)cc1CSCC(=O)O 12398830 JKCYGAVKVAVJGS-UHFFFAOYSA-N 226.301 1.615 0 40 BDAB COC(=O)Cc1nccc2ccccc12 13233276 OGVLKYKVZIKHLK-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB c1cnc2c(c1)NC1(CCNCC1)c1cccn1-2 13568809 HHLHYTGQWAQEOD-UHFFFAOYSA-N 240.310 1.877 0 40 BDAB COC(=O)c1cc(-c2ccncc2)no1 206255062 PZCGSOZLSDZQFC-UHFFFAOYSA-N 204.185 1.523 0 40 BDAB c1c[nH]c(-c2cncc([C@@H]3CCCNC3)n2)n1 205683859 OUTUFPDZFPEORX-SECBINFHSA-N 229.287 1.334 0 40 BDAB O=C(O)[C@@H]1CCCN(Cc2cccnc2)C1 1503179 DNSNHKSSSLMFSW-LLVKDONJSA-N 220.272 1.378 0 40 BDAB in-vitro Cc1nc(S)nc(C)c1CCC(=O)O 4206973 MCULFRXFRCFNQY-UHFFFAOYSA-N 212.274 1.399 0 40 BDAB in-vitro CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)NC(=O)[C@H]21 12379209 MOUDGOQQAUDGFJ-OXMRFTEPSA-N 203.241 1.027 0 40 BDAB O=C(C1CC1)N1CCC[C@H](Oc2ncccn2)C1 575605210 OIVGAICOKJTGDX-NSHDSACASA-N 247.298 1.256 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)c1cccs1 6473022 ARLGVLYAAITFPF-RKDXNWHRSA-N 225.313 1.781 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1ccnc1 10809464 UGXOULSXACTTNB-MNOVXSKESA-N 221.304 1.578 0 40 BDAB Cc1cc(C)n(CCCNC(=O)C2CCC2)n1 28573262 TYVDIXDSPHYBCW-UHFFFAOYSA-N 235.331 1.806 0 40 BDAB O=C(CC1CC1)N1CC(Oc2cccnc2)C1 238840156 HREVALVJFYBEMF-UHFFFAOYSA-N 232.283 1.471 0 40 BDAB CN1CC[C@@H](c2ccnc3nccn23)C1 2037655575 BRMVVPGOHBAXCS-SECBINFHSA-N 202.261 1.148 0 40 BDAB CC(C)(C)OC(=O)C[C@@](C)(O)C1CCNCC1 669370494 NPLHJFGZFZYBKX-CYBMUJFWSA-N 243.347 1.469 0 40 BDAB FC[C@@H]1CCN(c2ncnc3cnccc23)C1 2086938284 XHIYTRBKIMEIPH-VIFPVBQESA-N 232.262 1.821 0 40 BDAB Cc1occc1C(=O)N1CCC(O)CC1 32819094 DSFQCXCBMWTZRQ-UHFFFAOYSA-N 209.245 1.185 0 40 BDAB CCCc1nnc(NC(=O)CCC(=O)O)s1 569930 DGTVPQPIVDDUAL-UHFFFAOYSA-N 243.288 1.294 0 40 BDAB C[C@H]1C[C@@H]1c1nc(-c2cnccn2)no1 84508553 URUTYPJRUAJGRX-BQBZGAKWSA-N 202.217 1.650 0 40 BDAB O=C(SC1=NCCN1)c1ccccc1 1703859 CYAXHZOXNUFVSM-UHFFFAOYSA-N 206.270 1.519 0 40 BDAB CC(=O)O[C@@H](C)C[C@@H](OC(C)=O)C(C)C 1730623 IFAVUVNJKSPMMP-GZMMTYOYSA-N 216.277 1.916 0 40 BDAB C[C@H](CNC(=O)c1ccc[nH]1)Cn1cccn1 84638478 BSSHWDSKEGLLPG-SNVBAGLBSA-N 232.287 1.277 0 40 BDAB CCOC(=O)c1nnn(Cc2ccccc2)c1O 3844472 LVHLLQKVXQGXNU-UHFFFAOYSA-N 247.254 1.209 0 40 BDAB biogenic CCONC(=O)c1ccc(NC(=O)C2CC2)cc1 22874344 JEWMVKNDIRAFOB-UHFFFAOYSA-N 248.282 1.716 0 40 BDAB COC(=O)c1ccc2c(c1)O[C@H](C)CN2 84772449 CCYALVDBKXRURC-SSDOTTSWSA-N 207.229 1.666 0 40 BDAB Cc1c(C(=O)O)oc2c1-c1[nH]ncc1CC2 4955279 TVCMHPCJXKVSKJ-UHFFFAOYSA-N 218.212 1.775 0 40 BDAB CCc1cc2c(N)c(C(N)=O)sc2nc1C 6366416 HCWJBGUIPXDEMG-UHFFFAOYSA-N 235.312 1.848 0 40 BDAB Cc1c(C(=O)CC(=O)C(F)F)cnn1C 100497202 DBXIFTADKAJPSE-UHFFFAOYSA-N 216.187 1.136 0 40 BDAB CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12 57211628 HKGWQUVGHPDEBZ-CHWSQXEVSA-N 218.300 1.761 0 40 BDAB in-vitro COCCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C 106661896 TWVWDDXPHXHTDC-VXGBXAGGSA-N 240.347 1.108 0 40 BDAB CNC(=O)c1nnsc1Nc1ccccc1C 1417116 OGNDLZQARXXJSZ-UHFFFAOYSA-N 248.311 1.950 0 40 BDAB Cc1nc(Cl)c2c(n1)NC(=O)[C@@H](C)O2 9287666 RKCAEXGUVNWFHY-GSVOUGTGSA-N 213.624 1.158 0 40 BDAB CN(C)C(=O)C[C@@H](CC(=O)O)c1ccccc1 57525383 GOEJYMPYKICRQX-NSHDSACASA-N 235.283 1.723 0 40 BDAB Cc1cc(N2CCCN(C3CC3)CC2)nc(N)n1 57857722 DMNXIJRAMQTNSO-UHFFFAOYSA-N 247.346 1.042 0 40 BDAB Cc1ccc(CN(C)C(=O)[C@H](C)n2cncn2)o1 44576888 HRKYNEQJVGHNTH-JTQLQIEISA-N 248.286 1.399 0 40 BDAB O=c1cc(-c2ccncc2)nc(N2CCCC2)[nH]1 57330796 GSHYVWWGXDIDKJ-UHFFFAOYSA-N 242.282 1.432 0 40 BDAB CC(C)CN1Cc2ccc(N)cc2C1=O 58019096 NSAUHUDETRKOHZ-UHFFFAOYSA-N 204.273 1.881 0 40 BDAB NC1CCN(Cc2ccc(O)cc2)CC1 20521661 AMGFIJVPWRHZFG-UHFFFAOYSA-N 206.289 1.315 0 40 BDAB CC(=O)N/C(=C\c1ccc(C)cc1)C(=O)O 2455547 XLKTTWGSTMQVIL-XFFZJAGNSA-N 219.240 1.557 0 40 BDAB COc1cccc(CNc2nc(C)no2)c1 95445187 WQHPUVIFLVAYMY-UHFFFAOYSA-N 219.244 1.999 0 40 BDAB Cc1cccc(OC[C@H](O)CNC(C)C)c1 3644104 NXQMNKUGGYNLBY-GFCCVEGCSA-N 223.316 1.733 0 40 BDAB in-man O=C(O)c1ccccc1NS(=O)(=O)C1CC1 38478425 FQDKWAZAHBVUAD-UHFFFAOYSA-N 241.268 1.289 0 40 BDAB in-vitro C[C@@H](N)[C@@H]1CCCCN1C(=O)c1ccncc1 63193433 UOUPBGCZAGQZKH-PWSUYJOCSA-N 233.315 1.424 0 40 BDAB Cc1ccc(/C=C2\NC(=S)NC2=O)cc1 4037563 LVZWRKRBUQBXCG-TWGQIWQCSA-N 218.281 1.340 0 40 BDAB COC(=O)[C@@H](C)N(C)Cc1ccc(C)cc1 49956410 SNYYQAQIJDJOQR-LLVKDONJSA-N 221.300 1.988 0 40 BDAB CCN1C[C@H](c2nc3ccccc3[nH]2)CC1=O 13943935 SOOPBLZMQBXJSH-SECBINFHSA-N 229.283 1.899 0 40 BDAB Cc1cccc(-c2nc([C@H]3COCCN3)no2)c1 96001489 DXJDNNNUYHWFOY-LLVKDONJSA-N 245.282 1.706 0 40 BDAB COc1ccc(-c2n[nH]cc2C=O)c(OC)c1 4678761 IRFDOHHVZUIPKR-UHFFFAOYSA-N 232.239 1.906 0 40 BDAB COC(=O)[C@@H]1CC(=O)c2sccc2C1 4668739 JGLXKWSISZFTKF-ZETCQYMHSA-N 210.254 1.666 0 40 BDAB CN1C(=S)N2CCCN2[C@H]1c1cccnc1 4708120 UVTXKNYSQIYWFN-JTQLQIEISA-N 234.328 1.233 0 40 BDAB Cn1nccc1CNCc1cccc(O)c1 20352536 QCMDRQBXXOGEFF-UHFFFAOYSA-N 217.272 1.416 0 40 BDAB NCCCCN1CCN(Cc2ccccc2)CC1 19852851 CELVPVTXKMNJMA-UHFFFAOYSA-N 247.386 1.543 0 40 BDAB C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O 19843565 GLMNAEZCOPCAGN-SSDOTTSWSA-N 232.239 1.371 0 40 BDAB CCOCCN[C@@H](C)[C@H](C)n1cc(C)cn1 71882259 LKXRYABZBJMOCI-RYUDHWBXSA-N 225.336 1.767 0 40 BDAB Cc1cc(C)c2c(=O)ccn(CCC(N)=O)c2c1 64873639 ARYKYDSSCKMSTH-UHFFFAOYSA-N 244.294 1.494 0 40 BDAB Cc1cccc([C@H]2CNC[C@@H](C(=O)O)C2)c1 82162760 PEHQSBXOLSTCDA-NEPJUHHUSA-N 219.284 1.773 0 40 BDAB CC(=O)c1ccc(C(=O)O[C@H]2CCOC2)cc1 97084208 QLHNEZZZUFZPIB-LBPRGKRZSA-N 234.251 1.835 0 40 BDAB C[C@H](O)CNCCNCc1ccccc1Cl 22074863 DKJPCOIANGDNMT-JTQLQIEISA-N 242.750 1.400 0 40 BDAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NC 113942646 LCSMYPKVVGOSCS-LLVKDONJSA-N 223.272 1.599 0 40 BDAB Nc1ncc(CNCc2cccs2)cn1 62717365 KPGQORGGMWKNMU-UHFFFAOYSA-N 220.301 1.410 0 40 BDAB CCOCCNC(=O)/C=C/c1ccc(F)cc1 68933193 LOQHBRMDWNRDDA-VMPITWQZSA-N 237.274 1.992 0 40 BDAB COc1c(N)cc(Cl)cc1C(=O)O 62350552 BCFJSWISQLQWTQ-UHFFFAOYSA-N 201.609 1.629 0 40 BDAB CCN[C@@H]1CN(c2ccc(OC)cc2)C1=O 217461448 BNOJAFRZNXZSIQ-LLVKDONJSA-N 220.272 1.020 0 40 BDAB CC(=O)N1CC(C(=O)N[C@H](C)c2ccccc2)C1 70809494 KFDJOSXPVJURKD-SNVBAGLBSA-N 246.310 1.342 0 40 BDAB C[C@H]1CNCCN1c1ccccc1C(=O)O 39952800 BXVIOFMGYMZHHJ-VIFPVBQESA-N 220.272 1.183 0 40 BDAB CN(Cc1c(Cl)cccc1Cl)C(=O)CN 79420218 XPHKASXJJHVAML-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB Brc1cc(C2OCCO2)ccn1 34347672 OJLKBURHSSFUIL-UHFFFAOYSA-N 230.061 1.890 0 40 BDAB CN(CC1CCOCC1)c1ccc(N)cn1 42783514 UEZVEJSHMYLJAZ-UHFFFAOYSA-N 221.304 1.527 0 40 BDAB CCCOCc1cc(C(N)=O)ccc1OC 224409508 ZMNHVRXWKNXUKH-UHFFFAOYSA-N 223.272 1.721 0 40 BDAB COC(=O)c1c(N)cc(F)cc1Cl 87972165 LCAHMPUMDQALOB-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB O=C1NC2(CCN(Cc3ccccc3)CC2)CO1 88532600 BCDVRULCHQWISY-UHFFFAOYSA-N 246.310 1.761 0 40 BDAB COCc1ccc([C@H](CN)CC(=O)O)cc1 85114168 DXTMIBVBUSWKGN-NSHDSACASA-N 223.272 1.350 0 40 BDAB COc1cc(C)nc(NC(=S)NC2CC2)n1 226004153 QEVNWOFKGNEPAF-UHFFFAOYSA-N 238.316 1.242 0 40 BDAB Ic1ccc2[nH]nnc2c1 95642435 RYZPERQXTLCUPP-UHFFFAOYSA-N 245.023 1.563 0 40 BDAB CN(C[C@@H]1CCOC1)c1cncc(Cl)n1 96453831 JHUNAOQKXYPAAT-QMMMGPOBSA-N 227.695 1.603 0 40 BDAB C[Si](C)(C)c1n[nH]nc1CNc1ccccc1 195801016 QZNXQZRUTCEMSL-UHFFFAOYSA-N 246.390 1.962 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1ccncc1C 96489234 ZLLKJSPVWJBXKB-VIFPVBQESA-N 223.276 1.282 0 40 BDAB COc1ccc(NC[C@H]2C[C@H]2CO)cc1 96509352 YLWJAEIPDTYFCG-ZJUUUORDSA-N 207.273 1.736 0 40 BDAB CO[C@H]1CO[C@]2(CCN(Cc3ccccn3)C2)C1 96218342 VEKMASJUMRBDAS-ZIAGYGMSSA-N 248.326 1.461 0 40 BDAB CCCCN1CCN(C[C@@H](N)CCC)CC1 96523992 NHWPRPOVLFBUEC-ZDUSSCGKSA-N 227.396 1.532 0 40 BDAB CC(C)N(CCN)[C@@H]1CCCC[C@H]1N(C)C 242688008 VCQRHQPOPDTDMB-CHWSQXEVSA-N 227.396 1.528 0 40 BDAB COCCN1CCC[C@@H]1c1nc(C)c[nH]1 257264753 LVXDBRAOKLPKMX-SNVBAGLBSA-N 209.293 1.501 0 40 BDAB C[C@H](c1ncccn1)N1CCn2cccc2C1 932526659 OBOSMKAGGBDOQI-LLVKDONJSA-N 228.299 1.855 0 40 BDAB COCC(=O)Nc1ccccc1N1CCCC1=O 31495722 XHCXMJJABKUAAZ-UHFFFAOYSA-N 248.282 1.398 0 40 BDAB CNC(=O)c1cc(=O)c2ccccc2o1 33026362 QSTIIYMDSSXSFH-UHFFFAOYSA-N 203.197 1.153 0 40 BDAB CC(C)n1nc(N)cc1Br 953001586 KBSBBBQDGGPRCW-UHFFFAOYSA-N 204.071 1.809 0 40 BDAB Cc1cc(N2CCC[C@@H](CF)C2)ncn1 882801488 RUYQNQULUNOKOB-JTQLQIEISA-N 209.268 1.971 0 40 BDAB Cn1c(=O)c(C(C)(C)CO)nc2ccccc21 1083802298 MOTFNUCRSZVUGB-UHFFFAOYSA-N 232.283 1.203 0 40 BDAB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)O)C1 54302378 UZOMUKSOSWQWPO-JTQLQIEISA-N 242.319 1.539 0 40 BDAB in-vitro C/C=C/C[C@@H](CO)NC(=O)OC(C)(C)C 95883285 SUDUBZVFUWTVSC-CYNONHLPSA-N 215.293 1.838 0 40 BDAB in-vitro O=C(O)c1ncc2ccc(Br)cn12 96988574 KXXPDFVCPKKRAZ-UHFFFAOYSA-N 241.044 1.795 0 40 BDAB in-vitro Cn1ccc2cccc(C[C@@H](N)C(=O)O)c21 82368497 KJURIPPINGWVOI-SNVBAGLBSA-N 218.256 1.133 0 40 BDAB CC(C)(C)C(=O)N1C[C@H]2CN(C3CC3)C[C@@H]2C1 585381920 CVZTVWZCTONRGS-GHMZBOCLSA-N 236.359 1.585 0 40 BDAB c1ccc(-n2nnnc2NC2CC2)cc1 8148419 AIGCPCDXWQMPDI-UHFFFAOYSA-N 201.233 1.237 0 40 BDAB C[C@H]1C=C(C(=O)O)CN(C(=O)OC(C)(C)C)C1 205606480 VDCUOFVJMMKQQA-QMMMGPOBSA-N 241.287 1.884 0 40 BDAB O=C(N[C@]12CNCC[C@@H]1C2)OCc1ccccc1 110915564 ZXHQWOAQDFXOKW-TZMCWYRMSA-N 246.310 1.665 0 40 BDAB O=[S@]1CC[S@](=O)C1c1ccccc1 5759518 KJSUZGMJMPKXGP-CHWSQXEVSA-N 214.311 1.196 0 40 BDAB CCOC(=O)[C@H](C)P(=O)(OC)OC 5832739 NGVPDNCPLJLUKE-LURJTMIESA-N 210.166 1.424 0 40 BDAB CC(C)(C)c1nc2ccccc2c2nnnn12 13633647 FMWVUHAGWQRPMD-UHFFFAOYSA-N 227.271 1.970 0 40 BDAB Cc1nnc2sc(-c3ccc(O)cc3)nn12 163902665 OMIXRRNGPMKQHN-UHFFFAOYSA-N 232.268 1.867 0 40 BDAB CNC(=O)[C@@H]1CCCN(Cc2ccncc2)C1 64552846 QKTKYPXXXARQBC-GFCCVEGCSA-N 233.315 1.040 0 40 BDAB O=C1C[C@@H](C(=O)O)Sc2ccccc21 966627 ITXRPSNBXBYVSS-VIFPVBQESA-N 208.238 1.818 0 40 BDAB c1cnn([C@H]2CCCN([C@@H]3CCOC3)C2)c1 95442093 ONIKGHANEVHOAU-NWDGAFQWSA-N 221.304 1.309 0 40 BDAB COC(=O)NCCc1ccc(OC)cc1 213850 YDOJEOGCVATVJI-UHFFFAOYSA-N 209.245 1.594 0 40 BDAB CC(C)Cc1noc(C2CCNCC2)n1 21510376 ROTNJIVILDXMLF-UHFFFAOYSA-N 209.293 1.735 0 40 BDAB Cc1nnc2c(S)nc3ccccc3n12 21730058 NYLIWTOXELFHBF-UHFFFAOYSA-N 216.269 1.875 0 40 BDAB CC[C@@H](C(=O)O)N1CCN(c2ccccc2)CC1 8702776 ZBVNAVQQPXRYPX-ZDUSSCGKSA-N 248.326 1.672 0 40 BDAB C[C@@H]1COCCN1C(=O)C1[C@H]2CCC[C@H]12 102341369 XKUUTNOQGSUPAZ-UTLUCORTSA-N 209.289 1.280 0 40 BDAB NC[C@H](CN1CCCC1)[C@H](O)c1ccccc1 20283108 UZWVWBHOYQMCCA-ZIAGYGMSSA-N 234.343 1.391 0 40 BDAB in-vitro CC(=O)c1cccc(NC(=O)N[C@@H](C)CO)c1 41639057 GXUIWHVVKXHSHA-QMMMGPOBSA-N 236.271 1.392 0 40 BDAB O=C(COc1ccc(F)c(F)c1)N1CCCC1 72810581 WOGHUZHYBAOCKY-UHFFFAOYSA-N 241.237 1.966 0 40 BDAB CCN(C[C@H](C)C(=O)O)C(=O)c1ccoc1 61214989 CATXMSMIINATRU-QMMMGPOBSA-N 225.244 1.462 0 40 BDAB COc1ccccc1C[C@@H](O)CNCC(C)C 1669907 SPBZJFIVZBXDEK-CYBMUJFWSA-N 237.343 1.844 0 40 BDAB OC[C@H](c1ccccc1)[n+]1ccccc1 1673060 OFFRLEPYOPNDME-CYBMUJFWSA-N 200.261 1.556 0 40 BDAB COc1ccc2c(c1OC)C[C@H]1COC[C@H]21 1705997 OTJHAXYAYMWTPV-KWQFWETISA-N 220.268 1.990 0 40 BDAB CC(=O)N1CCN(c2ccccc2)[C@H](C)C1 4823269 WNLUUSVGMKBULD-LLVKDONJSA-N 218.300 1.744 0 40 BDAB CCC(C)(C)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 6777786 PSSYGTQQQRFZJS-DTIDVZRVSA-N 233.311 1.982 0 40 BDAB CCn1c(Nn2cnnc2)nc2ccccc21 1433023 GHTFWHAIZFXIOJ-UHFFFAOYSA-N 228.259 1.523 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)O[C@H](C)C(N)=O)C1(C)C 26082938 STGNJNAARLKGGD-OPRDCNLKSA-N 239.315 1.642 0 40 BDAB CSc1nc(=O)c2c(cc(C)n2C)[nH]1 57352379 IJPFHIKVHGFZFH-UHFFFAOYSA-N 209.274 1.292 0 40 BDAB CCOc1cccc(CNCCCNC)c1 57364360 NUFJGVKYEWRJRI-UHFFFAOYSA-N 222.332 1.784 0 40 BDAB Cc1ccccc1C(=O)NCC(=O)NC(C)(C)C 9917909 DPGXGPIVPNZVQA-UHFFFAOYSA-N 248.326 1.640 0 40 BDAB CC(=O)N[C@@H](C(=O)Nc1cc(C)ccn1)C(C)C 27646420 NVOCGLHNCPYOSJ-GFCCVEGCSA-N 249.314 1.489 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2C=C[C@H]1CC(=O)C2 100076890 JVCCJEOHXPAYHK-IUCAKERBSA-N 223.272 1.893 0 40 BDAB CC(C)c1cc(C(=O)Nc2ncccc2O)[nH]n1 44948897 YKBTXMVWHCKDHP-UHFFFAOYSA-N 246.270 1.886 0 40 BDAB O=C(O)Cc1cc(O)n2c(n1)nc1ccccc12 100127259 JUOTUKGVQDJSDQ-UHFFFAOYSA-N 243.222 1.215 0 40 BDAB CSC[C@H](C)NC(=O)N[C@@H](CO)CC(C)C 95424735 CFVGJXPGQQZZOW-VHSXEESVSA-N 248.392 1.444 0 40 BDAB O=C(N[C@H]1CCC[C@H]1O)OCc1ccccc1 36439529 NPXGDPYTWXXJKU-NWDGAFQWSA-N 235.283 1.826 0 40 BDAB COc1ccc2oc(N)c(C=O)c(=O)c2c1 3379262 FMYYFKHTWRVDSA-UHFFFAOYSA-N 219.196 1.196 0 40 BDAB in-vitro CN(CCCC(=O)O)C(=O)C1CCCC1 36923235 UYRPIOYSJWBOTH-UHFFFAOYSA-N 213.277 1.500 0 40 BDAB CCC(=O)N[C@H](C(=O)O)c1ccccc1 11890417 HVTUONCHNDNNHF-JTQLQIEISA-N 207.229 1.339 0 40 BDAB in-vitro COc1ccc(N)cc1N1CCCC1=O 11920098 ATWAKSYWVZZWDA-UHFFFAOYSA-N 206.245 1.404 0 40 BDAB in-vitro Cc1[nH]ncc1C(=O)NOCc1ccccc1 63678445 WIPCLYSIEUNHPX-UHFFFAOYSA-N 231.255 1.580 0 40 BDAB N=C(N)c1ccc(N2CCC(C(=O)O)CC2)cc1 62714639 QWQPLERKBWCLGQ-UHFFFAOYSA-N 247.298 1.272 0 40 BDAB CNCC(=O)Nc1cccc(OC(F)(F)F)c1 19510363 COMVNWNVRNQNDB-UHFFFAOYSA-N 248.204 1.743 0 40 BDAB O[C@H](CNCc1ccc2c(c1)OCCO2)C1CC1 71300485 PAYJDNXMDARTJG-GFCCVEGCSA-N 249.310 1.318 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1 62619114 WDVBCUPJKFNTEH-VIFPVBQESA-N 238.718 1.774 0 40 BDAB C[C@H]1OCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 71478344 XUJUXKBCUVWHIX-SFYZADRCSA-N 245.275 1.095 0 40 BDAB COc1cccc([C@@H]2C[C@@]2(CN)CO)c1OC 62713529 ZQDVKYSRTMLCHK-GXFFZTMASA-N 237.299 1.129 0 40 BDAB C/C(=C\C(=O)N1CCC[C@@H](C(N)=O)C1)C1CC1 96179433 MGFISVAYVXLWCE-MXMFLMJRSA-N 236.315 1.067 0 40 BDAB O=C(Cc1cccc2ccccc12)NCCO 4574987 ASZCKHYEIJFTOB-UHFFFAOYSA-N 229.279 1.491 0 40 BDAB CC1=C(C(=O)O)SC2=NCCCCN21 19735631 AJFPZHGKCBBUGX-UHFFFAOYSA-N 212.274 1.501 0 40 BDAB Cc1ccc(OCc2nnc(S)[nH]2)cc1 6711079 FGHLGSXTFQNVMW-UHFFFAOYSA-N 221.285 1.981 0 40 BDAB CCOC(=O)[C@H]1CN(Cc2ccccc2)CCN1 83433948 UWNOIXYBDFFGTL-CYBMUJFWSA-N 248.326 1.024 0 40 BDAB COC(=O)[C@H]1CC(=O)N(CC2CCCCC2)C1 1888913465 VOOHZAQIKNKFCD-NSHDSACASA-N 239.315 1.588 0 40 BDAB O=C(c1cccc2cccnc12)N1CCOCC1 7976334 FFMQSRRLMFAKFF-UHFFFAOYSA-N 242.278 1.707 0 40 BDAB COC(=O)c1nc(Cl)cc(Cl)n1 82046494 PQIIRUIULSNZCL-UHFFFAOYSA-N 207.016 1.570 0 40 BDAB in-vitro OCCc1cn(Cc2ccc3c(c2)CCC3)nn1 70502144 FPXPGXKHNJUXLH-UHFFFAOYSA-N 243.310 1.350 0 40 BDAB COC[C@@H](C)Nc1ccc([S@](C)=O)cc1 97095641 FZWZKLCQDUSQCA-RFAUZJTJSA-N 227.329 1.871 0 40 BDAB C[C@H](NCCOCC1CC1)c1cnn(C)c1 97016857 DUHQZMSBYBFFNT-JTQLQIEISA-N 223.320 1.497 0 40 BDAB C[C@@H]1C[C@@H](N[C@@H]2CCN(CC3CC3)C2)CN1C 89920311 RGLPTCLUYOGMCQ-MRVWCRGKSA-N 237.391 1.153 0 40 BDAB Cc1cc(N(C)C)cc([C@@H]2CCCN2CCO)n1 72356892 RNQYJAVKFRERBE-AWEZNQCLSA-N 249.358 1.585 0 40 BDAB NC[C@H](c1ccccc1)N1CC[C@H](C(=O)O)C1 35622863 NHLXFMCTHFWEAP-NWDGAFQWSA-N 234.299 1.093 0 40 BDAB O=S1(=O)C[C@@H]2Nc3ccccc3S[C@@H]2C1 22162215 BXIREEMUPPYSFS-WCBMZHEXSA-N 241.337 1.370 0 40 BDAB C[C@H](N)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C 72208798 AMZPJKKIQJCKDK-DTWKUNHWSA-N 244.335 1.706 0 40 BDAB Cn1ccnc1Sc1nccn(C2CC2)c1=O 302005217 KSOMNXMMVOJSNJ-UHFFFAOYSA-N 248.311 1.463 0 40 BDAB CC(C)n1ccc(C(=O)N[C@@H](C)c2cc[nH]n2)n1 521394123 NTOMZFJPHYKOQB-VIFPVBQESA-N 247.302 1.678 0 40 BDAB CC(=O)Nc1nn(C(C)=O)c2ncccc12 3852583 YZCJVJZTKWUFKI-UHFFFAOYSA-N 218.216 1.050 0 40 BDAB biogenic CCc1ccc(OC)c(C(=O)N2CCOCC2)c1 72206481 RNVPMHRIDSSMGS-UHFFFAOYSA-N 249.310 1.730 0 40 BDAB CC[C@H](O)c1ccc(N2CCN(CC)CC2)nc1 72225547 UFXCPFQRRJYCDV-ZDUSSCGKSA-N 249.358 1.667 0 40 BDAB COC[C@](C)(O)CNC(=O)/C=C/c1ccccc1 70643806 VFBPDDQMEGTVQT-MYSGNRETSA-N 249.310 1.213 0 40 BDAB Nc1nc2cc(Br)cc(N)c2o1 73642819 HOJNZGUVJQGMGB-UHFFFAOYSA-N 228.049 1.755 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cn1 32901347 QYAPEUULXDINSE-GHMZBOCLSA-N 234.299 1.639 0 40 BDAB Nc1nc(Nc2ccccc2O)c2nc[nH]c2n1 32105333 CYUJSASJOIJARY-UHFFFAOYSA-N 242.242 1.384 0 40 BDAB CC(C)Oc1ccc(CNCCN)cc1 37712861 CISNJOMYVUIJGB-UHFFFAOYSA-N 208.305 1.522 0 40 BDAB Fc1cccc(-n2ncc3c2CCNC3)c1 82809223 VAEHBVDXQNRGCZ-UHFFFAOYSA-N 217.247 1.657 0 40 BDAB COc1nc(C)c(NC(=O)C(C)C)c(C)n1 224337631 LHIUVNZFBLFMDR-UHFFFAOYSA-N 223.276 1.697 0 40 BDAB COc1ccc(CC2OCCO2)cc1C 43214479 BQVFBEUZDPQQIY-UHFFFAOYSA-N 208.257 1.919 0 40 BDAB CCc1ncc2c(n1)CC[C@H](C(=O)O)C2 82378953 RDWFOTPRCCPZDQ-ZETCQYMHSA-N 206.245 1.229 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C(CO)[C@@H]2C1 44830627 JVIDPFGQYMFQDZ-JVHMLUBASA-N 213.277 1.092 0 40 BDAB CC(C)c1nnc2sc(-c3ccnn3C)nn12 44893247 ILCNDCYLXZEFET-UHFFFAOYSA-N 248.315 1.710 0 40 BDAB COC(=O)N1CCc2cc(OC)c(O)cc21 196181731 JWPCHZRIHNJRFY-UHFFFAOYSA-N 223.228 1.530 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1ccc(Cl)s1 224306462 KTPHIOKSFDKSOH-PHDIDXHHSA-N 231.704 1.789 0 40 BDAB CCc1noc(-c2cc3n(n2)CCCC3=O)n1 96511747 GPULLTOIRAJDEG-UHFFFAOYSA-N 232.243 1.472 0 40 BDAB CN(N)c1ncccc1Br 199542845 TWABBVLWJXRKGV-UHFFFAOYSA-N 202.055 1.154 0 40 BDAB O=C(O)CCC(CCC(=O)O)C(F)(F)F 96509633 PJPGCGKGNOYCNG-UHFFFAOYSA-N 228.166 1.895 0 40 BDAB COC(=O)c1nccc(C)c1Br 238361955 BGUKNUUIAIMPLP-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB COC(=O)C1CN(c2ccc(C(C)=O)cc2N)C1 90513634 OIFNWAKLGIPKGF-UHFFFAOYSA-N 248.282 1.081 0 40 BDAB NC(=O)N1c2ccccc2[C@@H]2CNCC[C@H]21 96268935 PTJIWQVEMSZYEC-GXSJLCMTSA-N 217.272 1.031 0 40 BDAB CCc1nc(Cn2cc(N)cn2)cs1 96526518 RAUCBCMLQSPGAV-UHFFFAOYSA-N 208.290 1.533 0 40 BDAB CCNc1n[nH]c(N)c1C(=O)Nc1ccccc1 96136851 UCSBNXCXJFIVHX-UHFFFAOYSA-N 245.286 1.676 0 40 BDAB CC(C)(C)CNC(=O)Cc1cccc(N)c1 52923354 NRZJCZFQUXHYTN-UHFFFAOYSA-N 220.316 1.974 0 40 BDAB CC1(N)CN(C(=O)OCc2ccccc2)C1 710676205 QOYNKJVYQKZQMS-UHFFFAOYSA-N 220.272 1.356 0 40 BDAB Cc1nc(-c2ncc[nH]2)cc([C@@H]2CCCCN2)n1 585178851 QGUYBFADMVEGOA-JTQLQIEISA-N 243.314 1.990 0 40 BDAB Cc1cc(S(C)(=O)=O)c(Cl)cc1N 585090242 TUQFHRKQDHAXRH-UHFFFAOYSA-N 219.693 1.634 0 40 BDAB Nc1c[nH]c2cc(Br)cnc12 44712913 VXDMPJQUTYSTGG-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB in-vitro Cc1cc(C(=O)NCC(=O)O)c(C)s1 37433588 FUHVFFYLUVNDOU-UHFFFAOYSA-N 213.258 1.179 0 40 BDAB CN(C(=O)c1ccc(Cl)nn1)C1CC1 37485559 OMLVVYXBZVYNKC-UHFFFAOYSA-N 211.652 1.364 0 40 BDAB Cc1nc(CCNCc2c[nH]nc2C)cs1 97159590 XUHVOXMLLYRSGD-UHFFFAOYSA-N 236.344 1.815 0 40 BDAB Oc1cc(F)ncc1I 307026767 KMPYRMBUFKNBDF-UHFFFAOYSA-N 238.987 1.531 0 40 BDAB CCOC(=O)c1c(C)c(C(=O)O)c(C)n1C 1593114 AKFANIBNRHOCAV-UHFFFAOYSA-N 225.244 1.517 0 40 BDAB OCn1cc(Cl)c(C(F)(F)F)n1 1548918735 FYWZUBQFSYFGKO-UHFFFAOYSA-N 200.547 1.505 0 40 BDAB C[C@@H](C(=O)O)n1nnc(-c2ccc(F)cc2)n1 5198888 BPFUAEYFJWCIQH-LURJTMIESA-N 236.206 1.125 0 40 BDAB CCc1ccc2c(c1)C(=O)O[C@@H](C(=O)O)C2 11692947 AARYVTCBYSGLEG-SNVBAGLBSA-N 220.224 1.415 0 40 BDAB Cc1cc(N2C(=O)[C@H]3CC=C[C@@H](C)[C@@H]3C2=O)no1 18212848 IHGZQBCJDXDNEH-HDBBIHSSSA-N 246.266 1.685 0 40 BDAB CC(C)(C)c1ccc(-n2[nH]nnc2=O)cc1 166379853 BUNALKBPCQMYBI-UHFFFAOYSA-N 218.260 1.253 0 40 BDAB O=C(Nc1ccccc1F)N1CCOCC1 5717524 OKWDMSNRXXZXDP-UHFFFAOYSA-N 224.235 1.690 0 40 BDAB CCC[C@@H](C)N1CCN(C(=O)CCOC)CC1 252488394 IRADQXFKGXQARF-GFCCVEGCSA-N 242.363 1.356 0 40 BDAB CCc1noc(C)c1C(=O)NC[C@H]1CCCO1 13331222 HXHYNJDAAHNYIP-SECBINFHSA-N 238.287 1.454 0 40 BDAB CCN1CCN(Cc2cn3ccccc3n2)CC1 22779083 NBDSCWUSQCZTRE-UHFFFAOYSA-N 244.342 1.472 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)c1ccsc1 31394824 RVBZBPHVRFZKON-VIFPVBQESA-N 235.312 1.763 0 40 BDAB O[C@H]1CCC[C@H]1N1CCc2ccccc2C1 37489610 OKFSUFYTHUYHCJ-KGLIPLIRSA-N 217.312 1.958 0 40 BDAB Cc1noc(C)c1CC(=O)N1CCCC1 40461177 MMKSQWIKGPYBNA-UHFFFAOYSA-N 208.261 1.456 0 40 BDAB CSCC[C@H](NCc1cccnc1)C(=O)O 41689688 NRKDTPYWLGRXHQ-JTQLQIEISA-N 240.328 1.378 0 40 BDAB CC1(C)Cc2nc(Cl)c(C(N)=O)cc2CO1 214186 WTOOQEDGIVYTNH-UHFFFAOYSA-N 240.690 1.685 0 40 BDAB CCn1cc2c(C)cc(=O)n(CCC(=O)O)c2n1 12397855 RDRNHZQNSGFGIS-UHFFFAOYSA-N 249.270 1.001 0 40 BDAB CCC[C@H](C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 1661096 OIIGBIYLGSWNKY-UFBFGSQYSA-N 240.303 1.527 0 40 BDAB CCCCN(CCCC)C[C@H](O)CO 1687121 LQMJZQGFZJSAJH-NSHDSACASA-N 203.326 1.242 0 40 BDAB COC(=O)[C@H]1Cc2cc3c(cc2C1=O)CCC3 6003293 CVGHEFOPWOMUMY-LBPRGKRZSA-N 230.263 1.703 0 40 BDAB C/N=c1\oc2ccccc2cc1C(N)=O 101167703 BYOVSAYXYNEHGC-QBFSEMIESA-N 202.213 1.062 0 40 BDAB Cc1[nH]ncc1CCCNCc1cncs1 54788430 DNNVGUXISPKKQK-UHFFFAOYSA-N 236.344 1.897 0 40 BDAB COC(=O)c1c(N)c2c(OC)cccc2n1C 8417197 DCFZGYSBVOLJIX-UHFFFAOYSA-N 234.255 1.556 0 40 BDAB CC[C@@H](Nc1cc(OC)ccc1OC)C(=O)O 8702773 FFXMTILDOAGKCH-SECBINFHSA-N 239.271 1.979 0 40 BDAB Nc1nc(Cl)c(C=O)c(N2CCCCC2)n1 1387165 NNTQTAQGKYJYSU-UHFFFAOYSA-N 240.694 1.515 0 40 BDAB CC(C)N(CCNC(=O)c1cc[nH]n1)C(C)C 48015282 WEXINBXHHJYBOM-UHFFFAOYSA-N 238.335 1.258 0 40 BDAB C#Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 59102527 UIKHEWRXMDFLKN-NSHDSACASA-N 228.251 1.104 0 40 BDAB C[C@H](N)C(=O)N1CCC(c2ccccc2)CC1 37804546 BQKNXIYKAIJDAG-NSHDSACASA-N 232.327 1.740 0 40 BDAB O=C1C[C@@H]2[C@@H]3CC4(OCCO4)[C@@H]4[C@H]3C[C@@H]2[C@H]14 104107449 HDTKMGBYRIALAC-YAZVNUIRSA-N 220.268 1.221 0 40 BDAB CCn1cc(NC(=O)c2ccc(C)nc2)cn1 58406943 NERRPSZJNVNURH-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB O=C(O)C1CCN(C(=O)c2cscn2)CC1 62353626 GOXVRCVSUTWORY-UHFFFAOYSA-N 240.284 1.080 0 40 BDAB O=C(Cn1ccnc1)NCc1cccc(Cl)c1 10809403 GEKKOSLYDTYXEC-UHFFFAOYSA-N 249.701 1.853 0 40 BDAB COC(=O)CC(=O)Cc1ccc(C)cc1 36532654 AVQXTWUZOCHHCR-UHFFFAOYSA-N 206.241 1.670 0 40 BDAB CCOC[C@H]1CNCc2cnn(CC)c21 306144721 ZMYZAKVSHOKPJJ-SNVBAGLBSA-N 209.293 1.126 0 40 BDAB CC(=O)NS(=O)(=O)CCC1CCCC1 408505285 YWDWUWXENBDYMP-UHFFFAOYSA-N 219.306 1.033 0 40 BDAB COC(=O)[C@H]1Cc2ccc(OC)cc2C1=O 39293770 WRMZEXPQHVTWJA-JTQLQIEISA-N 220.224 1.223 0 40 BDAB in-vitro Cc1ccccc1O[C@H](C)C(=O)N1CCNCC1 19503208 HDAIQFWPPDZQKO-GFCCVEGCSA-N 248.326 1.194 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)c2cnccn2)C1 6250030 YTLNJAPYVDCSPF-SECBINFHSA-N 205.261 1.349 0 40 BDAB COc1ccccc1-c1cc(C(=O)O)ncn1 71534531 XGHZMOGYZKCAOX-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB in-vitro CC(=O)CS(=O)(=O)c1cc(C)ccc1F 67172807 FTOYUCGTCYEQOQ-UHFFFAOYSA-N 230.260 1.497 0 40 BDAB CCOCCN1CCN(CC(C)C)CC1 69819930 KDAOVTROFNUNRE-UHFFFAOYSA-N 214.353 1.297 0 40 BDAB CCOC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2O1 9873823 WAALXFOGNROGJV-JTQLQIEISA-N 237.211 1.461 0 40 BDAB CC(=O)c1ccnc(N2CCC(N(C)C)CC2)c1 94727957 UEYVJQYWSAPOBY-UHFFFAOYSA-N 247.342 1.815 0 40 BDAB CN1CCN(c2ccc(F)cc2)C[C@@H]1C(=O)O 72343580 ZJXIGZPJUCWWLO-LLVKDONJSA-N 238.262 1.031 0 40 BDAB Cc1ncccc1CN1CCCC[C@@]1(C)C(N)=O 97375526 FUAXPOPUJCTYQX-AWEZNQCLSA-N 247.342 1.620 0 40 BDAB CS[C@H](CO)[C@H](C)Nc1nc(C(C)C)no1 89893659 WUWKMJJZRWGRGJ-JGVFFNPUSA-N 245.348 1.717 0 40 BDAB N[C@H]1CCc2nc(-c3ccccc3)cn2C1 70212789 ZDDIANDECQWJSN-NSHDSACASA-N 213.284 1.824 0 40 BDAB CSc1ncc(Br)c(CN)n1 306455044 AAVSPHABPHTEJY-UHFFFAOYSA-N 234.122 1.420 0 40 BDAB O=C(CNc1ncccn1)NCc1ccccc1 37859091 ZALWDQNJTBZWAW-UHFFFAOYSA-N 242.282 1.205 0 40 BDAB CCOc1cc(C(=O)OC)cc(N)c1OCC 67172465 BDCUPBTXCHOTBE-UHFFFAOYSA-N 239.271 1.853 0 40 BDAB CN1CCC(O)(c2cccc(F)c2)CC1 37716952 BXMPMXFPBRGPBB-UHFFFAOYSA-N 209.264 1.739 0 40 BDAB CC(=O)[C@H](C)OC(=O)c1n[nH]c2ccccc12 39588718 CXUPUZPSPIIKBF-QMMMGPOBSA-N 232.239 1.697 0 40 BDAB N[C@H]1CCC[C@H]1NCCc1cccs1 218874671 WJGVXTQYDKCYTE-WDEREUQCSA-N 210.346 1.760 0 40 BDAB C[C@H](CN)[C@H]1C(=O)N(C)c2ccccc21 39105332 IPQHZOJSZRPBRA-LDYMZIIASA-N 204.273 1.341 0 40 BDAB CC(C)(C)OC(=O)N[C@@]1(CF)CCNC1 39094081 OFIDGFKUTVYMAH-SNVBAGLBSA-N 218.272 1.213 0 40 BDAB Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2CCCN2)on1 37820256 RZCVOCKESCVREI-QWRGUYRKSA-N 249.314 1.399 0 40 BDAB C=CC(=O)Nc1cc(C(=O)O)ccc1F 37013012 KFFFTHHATXHFGW-UHFFFAOYSA-N 209.176 1.648 0 40 BDAB CC/C=C(\C)C(=O)NCC[C@@H]1CCCNC1 215396484 RWKFFCXJNJDUTR-JVOXIWMLSA-N 224.348 1.849 0 40 BDAB CCC(=O)NC[C@H]1COC2(CCCCC2)O1 38827665 HXZUVAZJLXVUAK-JTQLQIEISA-N 227.304 1.588 0 40 BDAB CCOC(=O)c1n[nH]c(Cl)c1CC 225808230 DESYMVWIBYBTOU-UHFFFAOYSA-N 202.641 1.802 0 40 BDAB CCC(=O)NCc1cc2ccccc2[nH]c1=O 41157198 UWYPPXCVLOVNED-UHFFFAOYSA-N 230.267 1.554 0 40 BDAB Cn1ncc2c(C=O)cc(C3CC3)nc21 225813890 KWDFEHBTJMVTGR-UHFFFAOYSA-N 201.229 1.658 0 40 BDAB CCOC(=O)[C@@H]1C(=O)C[C@]2(O)CCC[C@@H]1C2 225604119 PCMUMIGUOGSXCJ-QRTLGDNMSA-N 226.272 1.060 0 40 BDAB CC(C)n1cc(C(=O)O)c(Br)n1 84252908 FHQZDWWXIGFQSR-UHFFFAOYSA-N 233.065 1.925 0 40 BDAB CN(C)c1cccc(C(=O)N2CCCOCC2)c1 334443416 CXJOHBPOVMQNIJ-UHFFFAOYSA-N 248.326 1.615 0 40 BDAB O=C1CC[C@H]2[C@@H](CCN2Cc2ccsc2)N1 96056439 GRTUXCZWSPHQHT-MNOVXSKESA-N 236.340 1.601 0 40 BDAB Cc1cc(N2CCC[C@@H](C(=O)O)C2)[nH]n1 96517172 PDZMDGKKMWWZOZ-MRVPVSSYSA-N 209.249 1.019 0 40 BDAB COc1cccc(NCc2nc([C@@H](C)N)n[nH]2)c1 95534659 UEIZWKPAZFDJEH-MRVPVSSYSA-N 247.302 1.445 0 40 BDAB C[C@H](C(=O)O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 96986477 FRYFRZPDMHRDDH-IUCAKERBSA-N 243.303 1.964 0 40 BDAB CCOc1cc(C(=O)Nc2ccncc2)ncn1 245180745 ZJBNUURECUJUBS-UHFFFAOYSA-N 244.254 1.523 0 40 BDAB CCOCCC(=O)N1C[C@H](C)C[C@@H](C)C1 20169121 IRPGDJVLQGHZOD-GHMZBOCLSA-N 213.321 1.918 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CC[S@](=N)(=O)C1 725242416 BCQMKZBTTPTZGQ-BCTVWOGZSA-N 248.348 1.672 0 40 BDAB COCc1nnc2n1CCN(C(C)C)[C@H]2C 585096695 AMOBFPKCMXXUFH-VIFPVBQESA-N 224.308 1.210 0 40 BDAB CN(C)c1cc(O[C@@H]2CCCC[C@H]2N)ncn1 1776009691 WSMPPXUINQEVML-NXEZZACHSA-N 236.319 1.191 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@@H](F)C1 95616711 HEDHHUUQWWXVTC-RQJHMYQMSA-N 233.239 1.276 0 40 BDAB Nc1nc(N)c2c(n1)[nH]c1cccc(Cl)c12 95803742 WSLPSVJNLGXWQJ-UHFFFAOYSA-N 233.662 1.929 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1cc[nH]n1 97376937 DRJVCHGLQDIMRR-LBPRGKRZSA-N 222.336 1.182 0 40 BDAB CCc1ccc(C(=O)N[C@H](C)C(=O)N(C)C)o1 40534140 HBCYSMDIUMVHNY-MRVPVSSYSA-N 238.287 1.049 0 40 BDAB C[C@H]1CCC[C@@H](C(=O)NCCc2nc[nH]n2)C1 96449786 SUUZPLPMRGWECR-VHSXEESVSA-N 236.319 1.290 0 40 BDAB CC(C)(C)C(=O)Nc1nc2c(c(=O)[nH]1)CCCC2 18102709 OMVCIXNVVCWNPY-UHFFFAOYSA-N 249.314 1.633 0 40 BDAB COC1(CNC(C)=O)Cc2ccccc2C1 225718102 AYYHZSUVXYTECA-UHFFFAOYSA-N 219.284 1.307 0 40 BDAB CCOC(=O)c1cc(Br)on1 260861975 YRDFTVOAGOTYJF-UHFFFAOYSA-N 220.022 1.614 0 40 BDAB COc1ccc(C=O)cc1OCCN(C)C 11961297 SVJJOVPBCMBTOM-UHFFFAOYSA-N 223.272 1.448 0 40 BDAB Cc1nn(-c2ccccn2)c2ncnc(N)c12 13212954 JYKWCVYAMNCBPO-UHFFFAOYSA-N 226.243 1.101 0 40 BDAB COc1ccc2c(c1)nnc1[nH]nc(C)c12 18063830 XYWXEIHXDQHWEN-UHFFFAOYSA-N 214.228 1.823 0 40 BDAB CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)=O 169269977 NRUBCKVPNJDKJW-MRVPVSSYSA-N 245.275 1.032 0 40 BDAB CN1C(=O)N/C(=C/c2cccc(Cl)c2)C1=O 206663160 SGRKUPLGZPAGQO-RMKNXTFCSA-N 236.658 1.863 0 40 BDAB CCC(=O)N(C)[C@H]1CCCN(c2ccccn2)C1 205690872 VZTJWWPKUPBNMR-LBPRGKRZSA-N 247.342 1.919 0 40 BDAB CC(=O)c1ccc2c(c1)[C@H](O)[C@H](C(C)(C)O)O2 13305747 XFIALOBGPJCAMB-NWDGAFQWSA-N 236.267 1.455 0 40 BDAB biogenic,in-vitro O=C(CN1C[C@@H]2CCC[C@H]2C1)N1CCCC1 154357344 VPKYJLZLGALUFR-RYUDHWBXSA-N 222.332 1.341 0 40 BDAB C1C[C@@H]2CNC[C@]2(COCC2CCOCC2)C1 96218543 YNZTYLILQNMQNM-KGLIPLIRSA-N 239.359 1.819 0 40 BDAB CC1(Cn2cc(S(C)(=O)=O)cn2)CCC1 902874612 IYWVDPOEAKWSBD-UHFFFAOYSA-N 228.317 1.477 0 40 BDAB CCOC(=O)NC[C@](C)(O)Cc1ccco1 206611106 WSWFBLCPDFDHRE-LLVKDONJSA-N 227.260 1.319 0 40 BDAB CCONC(=O)[C@@H](C)Oc1ccc(OC)cc1 40039481 MTKJWPFALIRZSF-SECBINFHSA-N 239.271 1.530 0 40 BDAB O=c1[nH]c2ccc([C@H](O)c3ccccc3)cc2[nH]1 40247740 OHVBATJKURVJDW-CYBMUJFWSA-N 240.262 1.938 0 40 BDAB CNCc1ccc(C(=O)NC2CC2)cc1 20281305 FNFIZADIGKZVNO-UHFFFAOYSA-N 204.273 1.298 0 40 BDAB in-vitro CC[C@@H](C)NC(=O)c1ccc(-n2ccnc2)nc1 40493421 JYJNBWPINSJMLA-SNVBAGLBSA-N 244.298 1.796 0 40 BDAB O=C(Cn1ccc(C(=O)O)n1)Nc1ccccc1 20602735 GDQSDAOLBKGIFY-UHFFFAOYSA-N 245.238 1.220 0 40 BDAB CN(C)C(=O)[C@@H]1CCCN1C(=O)CC(C)(C)C 32853870 WDLJVRFCLMKOTI-JTQLQIEISA-N 240.347 1.502 0 40 BDAB O=C1CN(C(=O)CCC2CCCCC2)CCN1 33019831 NSMPMTNUVOFBOX-UHFFFAOYSA-N 238.331 1.305 0 40 BDAB Cc1ccc2sc(C)[n+](CCO)c2c1 369949 JDZUYRYEDVEBQS-UHFFFAOYSA-N 208.306 1.798 0 40 BDAB COCc1cc(C)nc(SC)c1C(N)=O 2751410 JRLAUZRVIPMJCA-UHFFFAOYSA-N 226.301 1.357 0 40 BDAB COc1ccc(OC)c2c1cc(C(=O)O)n2C 489429 CEUWDWAXFLFQHR-UHFFFAOYSA-N 235.239 1.894 0 40 BDAB biogenic Cc1cnn(Cc2nnnn2-c2ccccc2)c1 78990637 SUHMSXKXSHDNEE-UHFFFAOYSA-N 240.270 1.216 0 40 BDAB Cn1nc(-c2ccc(F)cc2F)cc1N 2548704 KKJUZXZGURNPFX-UHFFFAOYSA-N 209.199 1.948 0 40 BDAB in-vitro COCCNC(=O)c1cn2ccc(C)cc2n1 4162137 ADYOSGNOGJXSHE-UHFFFAOYSA-N 233.271 1.019 0 40 BDAB COc1ccccc1NC(=O)C1=COCCO1 23623175 SNBRJGWZQVZKCW-UHFFFAOYSA-N 235.239 1.522 0 40 BDAB O=C(c1cocn1)N1CCC[C@@H](N2CCCC2)C1 105320311 AWDBLSSZXQASPH-LLVKDONJSA-N 249.314 1.375 0 40 BDAB CC(C)(C)n1ncc2c(O)nc(Cl)nc21 47843878 OOUXWYRIBKVRRI-UHFFFAOYSA-N 226.667 1.940 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1CCC[C@H](N)C1 55087352 NSLQYSKWKOSMSS-QCNOEVLYSA-N 240.347 1.140 0 40 BDAB CC(C)(C)OC(=O)C1(C(=O)O)CCC1 108270621 BBQOMJWWCICJQN-UHFFFAOYSA-N 200.234 1.583 0 40 BDAB CCOC(=O)C(=O)C[C@@H]1OCCc2ccccc21 57218404 STIICXZMUZFNQB-ZDUSSCGKSA-N 248.278 1.823 0 40 BDAB N[C@H](CO)Cc1ccccc1Br 44463644 QDTJZOHATDYRIN-QMMMGPOBSA-N 230.105 1.311 0 40 BDAB Cc1ccc(CN2CC[C@H]3NC(=O)C[C@H]32)s1 107251464 KRRHHNIMYDBJNW-GHMZBOCLSA-N 236.340 1.519 0 40 BDAB Cc1[nH]c(Br)nc1C(=O)O 59480016 NCBRFNJSIVSEIW-UHFFFAOYSA-N 205.011 1.179 0 40 BDAB Nn1c(S)nnc1-c1ccccc1F 3361036 FVYAMLSLCJJJHJ-UHFFFAOYSA-N 210.237 1.087 0 40 BDAB in-vitro COc1ncccc1NC1CCNCC1 38041183 CERGECBLZYUYHZ-UHFFFAOYSA-N 207.277 1.254 0 40 BDAB CCCNC(=O)C1=CN(C)/C(=C/N=O)C=C1 38169540 LJJVKOFBQDHOLL-JXMROGBWSA-N 221.260 1.506 0 40 BDAB O=C(c1cc(Cl)ccc1O)N1CCC1 12926188 SIODQFKHTCDRMC-UHFFFAOYSA-N 211.648 1.892 0 40 BDAB CC(=O)Nc1ccc(CN2CCOC2=O)cc1 48806892 MOWSNGZQWCINDW-UHFFFAOYSA-N 234.255 1.597 0 40 BDAB N=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1 3959748 ZGJCKMJSISHEGR-FPLPWBNLSA-N 245.263 1.148 0 40 BDAB CCOC(=O)c1cn2cccc(N)c2n1 39086899 OAIHCAUGAHMHOT-UHFFFAOYSA-N 205.217 1.093 0 40 BDAB O=C(NC1CC1)N[C@@H](Cc1ccccc1)C(=O)O 5156988 ZVWXQZUTFMHCSL-NSHDSACASA-N 248.282 1.144 0 40 BDAB OCCSCc1nnc(-c2ccccc2)o1 5267635 BUCANFXIWBYHGI-UHFFFAOYSA-N 236.296 1.962 0 40 BDAB Nc1ccccc1C(=O)NCCCn1ccnc1 15906886 UYEGPRQCGATDAO-UHFFFAOYSA-N 244.298 1.285 0 40 BDAB Nc1cccc2c1CCN2C(=O)C(F)(F)F 82237854 SHXHOHZNGNFXPF-UHFFFAOYSA-N 230.189 1.720 0 40 BDAB in-vitro COC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 82345777 XPFKYNDTNGARTJ-QMMMGPOBSA-N 244.291 1.352 0 40 BDAB NC(=O)NC(=O)CCCSc1cccs1 72287052 ZVUFTAQNJZLMNR-UHFFFAOYSA-N 244.341 1.815 0 40 BDAB O=C(O)c1ccc(O)nc1C(F)(F)F 75898649 HYSINKYEUOBDEF-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB FC(F)(F)c1ncc2c(n1)CCNC2 84249230 CKMCVIMYBWEVKX-UHFFFAOYSA-N 203.167 1.141 0 40 BDAB Cn1ccc(NC(=O)c2cc(Cl)c[nH]2)n1 24476888 NWIBAGHQYQPCKP-UHFFFAOYSA-N 224.651 1.654 0 40 BDAB Cc1cc(C)cc(C(=O)NCCCC(=O)O)c1 20285116 SGYRUHFWKUSLIV-UHFFFAOYSA-N 235.283 1.898 0 40 BDAB CC(C)N1CCOC[C@]2(CCCNC2)C1 306136208 PMQYJEUFNLHXIQ-LBPRGKRZSA-N 212.337 1.097 0 40 BDAB CCN(C(=O)CN(C)C)c1ccccc1 66108583 RVNDPHKIUBOCOH-UHFFFAOYSA-N 206.289 1.601 0 40 BDAB CCCN(CCC)C(=O)c1cc(N)n(C)n1 62198613 CRVUJBAPLJTMLK-UHFFFAOYSA-N 224.308 1.265 0 40 BDAB CCOC(=O)[C@H]1CNc2cc(C)ccc2O1 34431748 XWBIKKKQPPGDEW-LLVKDONJSA-N 221.256 1.731 0 40 BDAB c1cnc2c(c1)nc(C1CC1)n2C[C@@H]1CO1 75974349 JMVRWZSSHKXLFK-SECBINFHSA-N 215.256 1.708 0 40 BDAB CN1CCC(c2cccc(C(=O)N(C)C)n2)CC1 72379294 LQDWTFRQFMDHEC-UHFFFAOYSA-N 247.342 1.593 0 40 BDAB CC(C)CCOc1coc(CO)cc1=O 36262602 XDWDQOPOFIHCBS-UHFFFAOYSA-N 212.245 1.557 0 40 BDAB c1cc(N2CCOCC2)ncc1C1=NCCCC1 72216173 QQDPRHHFTZISBR-UHFFFAOYSA-N 245.326 1.891 0 40 BDAB COc1ccc(C2(C(=O)O)CCOCC2)nc1 75091599 NCBMAEPRZVKIQG-UHFFFAOYSA-N 237.255 1.223 0 40 BDAB CN1CCC[C@]1(Cc1ccccc1)C(=O)O 72343567 VPXAYHOLPNXCMS-ZDUSSCGKSA-N 219.284 1.778 0 40 BDAB OC[C@@H]1CNC[C@@H]1c1ccccc1Cl 215721140 MGNQLOJYBBCILH-WPRPVWTQSA-N 211.692 1.635 0 40 BDAB COc1ccccc1C(=O)NCc1noc(C)n1 33792588 MWNMGEFCGMJIIV-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB CN(Cc1cccc(F)c1)C(=O)[C@@H]1CCCO1 33000158 DZCNRHVDAPPNNO-LBPRGKRZSA-N 237.274 1.963 0 40 BDAB Cc1cc(C(=O)N2CC[C@@H](C(=O)O)C2)c(C)o1 62117192 UKQQMKNRMQNIGK-SECBINFHSA-N 237.255 1.443 0 40 BDAB CC(C)n1ncc(C(=O)N2CCCCC2)c1N 133475017 RMQNSEJZVUEQGU-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB O=C(O)c1nn[nH]c1Oc1cccc(F)c1 225810204 HOALZPCVWKUVEB-UHFFFAOYSA-N 223.163 1.434 0 40 BDAB CCNc1ccc(N)cc1C(=O)NCCOC 225451739 NHXYYSLDHSRXTL-UHFFFAOYSA-N 237.303 1.077 0 40 BDAB NCc1cn(CCCc2ccccc2)cn1 82535011 UBMFVIPCVHEOJB-UHFFFAOYSA-N 215.300 1.975 0 40 BDAB COC(=O)[C@]1(C)Cc2ccccc2[C@@H]1O 144036906 FBXSTBXIHIAUMR-CMPLNLGQSA-N 206.241 1.455 0 40 BDAB CCN(Cc1cnn(CC)c1)C[C@H]1CCCN1 96523697 YGGVOPPPCGCKLB-CYBMUJFWSA-N 236.363 1.477 0 40 BDAB COC[C@@H]1CNCc2cnn(CC3CCCC3)c21 96044742 KEAKKYAIVNWKPK-ZDUSSCGKSA-N 249.358 1.907 0 40 BDAB O=c1[nH]cnc2c1[C@@H](c1ccccc1F)CN2 96517547 LLVGLTABOCDVDB-MRVPVSSYSA-N 231.230 1.466 0 40 BDAB CNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccs1 96181186 JSEYCMGUVMIGOH-OIBJUYFYSA-N 238.312 1.014 0 40 BDAB O=C1c2cc(F)ccc2CN1CC1CCNCC1 98213972 PYNYVDYPVIBNEA-UHFFFAOYSA-N 248.301 1.781 0 40 BDAB Cn1nccc1COC(=O)c1ccsc1 95431341 RENAVVOMSWUFFW-UHFFFAOYSA-N 222.269 1.839 0 40 BDAB OCC[C@@H](NC[C@H]1CCOC1)c1ccccc1 96490888 YVTGDKISTBFCBJ-TZMCWYRMSA-N 235.327 1.736 0 40 BDAB CCOC(=O)[C@@H](O)C(F)(F)c1ccc(F)cc1 95470342 FUZQLFQIAOYDFN-SECBINFHSA-N 248.200 1.842 0 40 BDAB C[C@H]1C[C@@H](C)C[C@H](OC(=O)[C@H]2COCCO2)C1 245281338 ASXFIBXAWBATJR-NOOOWODRSA-N 242.315 1.770 0 40 BDAB Cc1nc([C@H]2CCCN2)cc(N(C)C)n1 257302027 SBBVHOGGSISQPS-SECBINFHSA-N 206.293 1.276 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=N)N 58681281 ZCUQKBLYCPKOJS-ZETCQYMHSA-N 213.281 1.322 0 40 BDAB in-vitro CN(CCC(F)(F)F)[C@@H](C(=O)O)C1CC1 84095175 AZVUGLXWRQQYSD-SSDOTTSWSA-N 225.210 1.734 0 40 BDAB Nc1c(O)nn(-c2ccccc2)c(=O)c1Cl 252483436 FBNYLOZUGFBDHW-UHFFFAOYSA-N 237.646 1.174 0 40 BDAB O=C(O)c1ccc(-n2cccn2)c(F)c1 20080175 GMPXSUOBBQQHAC-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro C[C@H]1C[C@@H]1C(=O)NC(C)(C)CCC(=O)O 50194905 WUQFUPFWBVBGMC-YUMQZZPRSA-N 213.277 1.402 0 40 BDAB CNC[C@@H]1C[C@H](F)CN1c1nc(C)c(C)s1 643038972 OLDGAERKNBJJFG-UWVGGRQHSA-N 243.351 1.896 0 40 BDAB COc1cc(F)ccc1NC(=O)[C@H]1CCCO1 25308852 VRXXNGAEXMQGBO-SNVBAGLBSA-N 239.246 1.952 0 40 BDAB COCc1ccccc1CNC(=O)[C@@H]1CCCO1 25303009 SPIJMCHKTPLRHI-ZDUSSCGKSA-N 249.310 1.628 0 40 BDAB CSc1ccc(-n2nnnc2O)cc1 584884008 PWBDOLDGXNFZEF-UHFFFAOYSA-N 208.246 1.090 0 40 BDAB CC(C)(C)n1nnnc1-c1cncc(N)c1 685938257 NMEJEEAATGBACY-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB CC(C)N1CCC[C@H](c2cc(CO)[nH]n2)C1 72381381 RRCRDTWYTIROHU-JTQLQIEISA-N 223.320 1.490 0 40 BDAB COc1cc([C@H](O)C(F)(F)F)ccn1 1536112987 VXNSQGMLABERSS-ZETCQYMHSA-N 207.151 1.686 0 40 BDAB COc1ccc(Cl)cc1C[C@H](N)C(=O)O 3679866 GYEARKBBUBYION-QMMMGPOBSA-N 229.663 1.303 0 40 BDAB C[C@@H]1CN(C(=S)NC2CC2)C[C@@H](C)O1 13828394 SIYRFOBGLSADEF-HTQZYQBOSA-N 214.334 1.133 0 40 BDAB CCOc1ccc([C@@H]2C[C@H](O)C(=O)N2C)cc1 12158340 UFOUARIDXMGIBO-RYUDHWBXSA-N 235.283 1.349 0 40 BDAB C[C@H]1CCCCN1CC(=O)NC1CCCC1 14193903 HQWGGXJUONXMLN-NSHDSACASA-N 224.348 1.920 0 40 BDAB Nc1nnc(NCc2ccc(Cl)cc2)[nH]1 15417074 MNXQQWSTDUBBNO-UHFFFAOYSA-N 223.667 1.652 0 40 BDAB CCOC(=O)c1c(O)c2ccccc2n(O)c1=O 16683022 GVCIMUOCKPSVHS-UHFFFAOYSA-N 249.222 1.121 0 40 BDAB NC(=O)c1csc([C@H](O)Cc2ccccc2)n1 16952570 SEVRULJBVPZZLQ-SNVBAGLBSA-N 248.307 1.518 0 40 BDAB O=C(Nc1cccc(Cl)c1)[C@H]1CSCN1 19442442 DLJURMRCIDFVED-SECBINFHSA-N 242.731 1.941 0 40 BDAB COc1cccc(-c2nc(CCN)no2)c1 19682117 NVZYKHIWSLDJPR-UHFFFAOYSA-N 219.244 1.246 0 40 BDAB CCC(CC)CN1CCC[C@@H](S(C)(=O)=O)C1 330033063 WGLBJFWZIYZRBX-GFCCVEGCSA-N 247.404 1.932 0 40 BDAB CCC(CC)CN1CCO[C@@]2(CCCNC2)C1 96049050 BCNQZMCUIPDWNB-CQSZACIVSA-N 240.391 1.877 0 40 BDAB O=c1ccc2c(O)c3ccoc3c(O)c2o1 6526115 DZEPISXWRUMGFN-UHFFFAOYSA-N 218.164 1.950 0 40 BDAB biogenic CN(C)c1ccc(C(=O)N[C@@H]2CC[C@@]2(C)O)cc1 1775973921 QHPIEUJYXNBUAU-TZMCWYRMSA-N 248.326 1.396 0 40 BDAB O=C1NCCC[C@@H]1Oc1ccc2ccccc2n1 585651924 RJHVBVCBBMWVKP-LBPRGKRZSA-N 242.278 1.892 0 40 BDAB COc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 40479572 WIEMNXSYXMUNOG-UHFFFAOYSA-N 248.282 1.526 0 40 BDAB Cc1nc(CN2CCC(C(=O)O)CC2)c[nH]1 20357840 OEUPOGMZAXXMCC-UHFFFAOYSA-N 223.276 1.015 0 40 BDAB c1ccc2c(c1)CC(NCc1cc[nH]n1)C2 41015025 SIGOJXUZMKQEHM-UHFFFAOYSA-N 213.284 1.667 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cc(C2CC2)on1 41452754 UEYZZCLSEXNNBS-SECBINFHSA-N 236.271 1.461 0 40 BDAB O=C(O)CCc1nc(-c2cccc(F)c2)no1 33268233 CMJSVRXTMIPHNM-UHFFFAOYSA-N 236.202 1.893 0 40 BDAB C[P@](=O)(O)c1nc2ccccc2s1 197911 IMNBCOMVWKPFFK-UHFFFAOYSA-N 213.198 1.822 0 40 BDAB Cc1cc(C(=O)NCCn2ccnc2)sc1C 41905089 MZWCHSNMMWJOTC-UHFFFAOYSA-N 249.339 1.991 0 40 BDAB CCCNc1ncnc2c1cnn2[C@H]1CCCO1 1681841 SNEDMNSYYQGXPG-SNVBAGLBSA-N 247.302 1.957 0 40 BDAB CC(C)NC(=O)[C@@H]1COc2ccccc2O1 797672 FPZHUXFJOZTVIX-NSHDSACASA-N 221.256 1.351 0 40 BDAB Cc1cc(C(=O)NC[C@H](C)N2CCCC2)on1 42505045 DRJOIVZHDBSQAN-JTQLQIEISA-N 237.303 1.197 0 40 BDAB C[C@H](CS(=O)(=O)O)C(=O)c1ccccc1 6491878 WDAFFHIMVRCWLL-MRVPVSSYSA-N 228.269 1.393 0 40 BDAB COc1ccc(NC(=O)c2cnn(C)c2)cc1 7071593 CZGCVUQEFHYHGL-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB N[C@]1(c2ccc(Br)cc2)C[C@H](O)C1 100004471 BRHRYGHDIMFVQX-MGCOHNPYSA-N 242.116 1.758 0 40 BDAB O=C1c2ccccc2O[C@]2(C(=O)O)C[C@@H]12 103702384 QSIZZYYLHZVVLH-WRWORJQWSA-N 204.181 1.105 0 40 BDAB Cc1noc(COc2ccccc2O)n1 3163705 RLVUVELEDNQNEE-UHFFFAOYSA-N 206.201 1.663 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccc2c(c1)CCC2 53697916 PFMYQDKGPKTOQU-SECBINFHSA-N 239.340 1.786 0 40 BDAB CC(=O)Nc1ccnc(-c2cccnc2)n1 1403180 NDGCSDJGIFVSFZ-UHFFFAOYSA-N 214.228 1.497 0 40 BDAB C[C@H](O)CCNC(=O)N[C@@H]1CC[C@H](C)[C@H](C)C1 108471241 QLFSLKCNOHGWET-WHOHXGKFSA-N 242.363 1.881 0 40 BDAB CCN(CCC(=O)O)C(=O)C[C@@H]1CCCCO1 95031106 ZKZZUYOZCMQRDT-JTQLQIEISA-N 243.303 1.269 0 40 BDAB O=C(Nc1ccccn1)c1cccnc1C(=O)O 2158679 FIGTYZMFZVHVHU-UHFFFAOYSA-N 243.222 1.427 0 40 BDAB CN1C(=O)C[C@H](N)[C@H]1c1ccc(Cl)cc1 62208827 CXQPTCSGBZTHHU-GXSJLCMTSA-N 224.691 1.571 0 40 BDAB Nc1ccccc1C(=O)NCCN1CCCCC1 10313758 IAWZYLWBIYDRPH-UHFFFAOYSA-N 247.342 1.485 0 40 BDAB C=CN1COC(C)(C)[C@H]1C(=O)OC(C)(C)C 100645103 WHEMZRDZRAAVGX-SECBINFHSA-N 227.304 1.909 0 40 BDAB Cc1ccc([C@@H]2C[C@@]2(N)C(=O)O)cc1C 62713215 FWNMNSGLTGJTAR-JQWIXIFHSA-N 205.257 1.573 0 40 BDAB CC(C)CNC(=O)CCc1cccnc1 48343745 RFOKDQHAUYANBY-UHFFFAOYSA-N 206.289 1.786 0 40 BDAB COc1cc2c(cc1OC)CN(C(N)=O)CC2 19401784 JDHYQKPDXXUSQD-UHFFFAOYSA-N 236.271 1.141 0 40 BDAB O=C(Nc1cccc(F)c1)C1CCNCC1 19409582 HNNMQLDQZGAIOZ-UHFFFAOYSA-N 222.263 1.764 0 40 BDAB in-vitro C[C@H](O)CNC(=O)Nc1ccccc1F 12972271 NGYIVLGLJMFYEV-ZETCQYMHSA-N 212.224 1.328 0 40 BDAB Sc1nnc(-c2ccncc2)n1C1CC1 4206818 XDRDJURZUPOSBP-UHFFFAOYSA-N 218.285 1.964 0 40 BDAB in-vitro CCCCC[C@H](C)NC(=O)N[C@H](C)C(=O)O 5272042 XCTWDYHJXMMTCO-DTWKUNHWSA-N 230.308 1.728 0 40 BDAB C/C(=C\C(=O)O)C(=O)Nc1ccc(C)cc1 6426783 MGZUZAIWOWGBJM-VQHVLOKHSA-N 219.240 1.964 0 40 BDAB Cc1nc2c(C)cccn2c1CC(=O)O 19624086 SFYVQMLJAZBLFL-UHFFFAOYSA-N 204.229 1.578 0 40 BDAB O=C(O)CN1CCN(C2CCCCC2)CC1 23292153 FXULCXIIOPTSRS-UHFFFAOYSA-N 226.320 1.021 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(=O)n(C)c2)C1 69369281 JEFKFJBJFDKNRZ-GHMZBOCLSA-N 248.326 1.503 0 40 BDAB CCOC(=O)CCN1CCSC[C@@H]1C 69761120 ZZXATEJAHIDJMO-VIFPVBQESA-N 217.334 1.377 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@@H]2CCC[C@H]2C1 89765048 GMKXRMGUZHDMMQ-QWRGUYRKSA-N 232.283 1.247 0 40 BDAB COC(=O)c1nc2cc(O)ccc2s1 75852264 JSOOCQPPZJAYPW-UHFFFAOYSA-N 209.226 1.789 0 40 BDAB OCCN(CCc1ccccc1)c1ncccn1 76064159 JXJFPCVRJRMOEL-UHFFFAOYSA-N 243.310 1.518 0 40 BDAB NCC1CCN(Cc2ccsc2)CC1 36866962 OZYFSDHOPWMWMA-UHFFFAOYSA-N 210.346 1.919 0 40 BDAB CCOC(=O)C[C@H](C)SCc1nnc(C)o1 79359000 WZANYPYOWAIIDZ-ZETCQYMHSA-N 244.316 1.953 0 40 BDAB Cn1c(=O)c(CO)cc2cc(F)ccc21 409421936 ADPAXHORBHEFCQ-UHFFFAOYSA-N 207.204 1.170 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(OC)cc1 217670269 YJRBAAJTLOQLSQ-CHWSQXEVSA-N 249.310 1.513 0 40 BDAB Cc1nccc(N2CC[C@H](c3n[nH]cc3C)C2)n1 72381914 PLUGCRSZMRJHQI-NSHDSACASA-N 243.314 1.810 0 40 BDAB COc1ccc(C)cc1CNC[C@H](C)O 35161900 JYAUCPKQAMDYSO-JTQLQIEISA-N 209.289 1.474 0 40 BDAB CC(C)C(=O)N1CCN=Cc2cc(N)ccc21 73642176 HIPXOEVTIGZJAV-UHFFFAOYSA-N 231.299 1.690 0 40 BDAB Nc1ccccc1-n1cnc(C(=O)O)c1 217745305 OXVLDQPSAQGCBJ-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB CCN1CCC[C@@H](c2cccc(C(=O)NC)n2)C1 72360820 DVJSQIOSFNIAND-LLVKDONJSA-N 247.342 1.641 0 40 BDAB CC[C@H](N)c1cnc(N2CCN(C)CC2)c(C)c1 72222567 BFDASPOXHDFWAW-ZDUSSCGKSA-N 248.374 1.552 0 40 BDAB CCOC(=O)c1c(N)nsc1SC 71328707 YKMQOOTXXHRZEW-UHFFFAOYSA-N 218.303 1.624 0 40 BDAB COCCCNC(=O)Cc1ccc(C)cc1C 74960066 JLWZZWHZTYAGRV-UHFFFAOYSA-N 235.327 1.999 0 40 BDAB CC(C)Nc1ncnc2c1ccc(=O)n2C 225548832 OUWHIXRODYJYCI-UHFFFAOYSA-N 218.260 1.149 0 40 BDAB Cn1ccc2cc(CCS(N)(=O)=O)ccc21 83314406 BZUAAIVNIUBBMV-UHFFFAOYSA-N 238.312 1.009 0 40 BDAB CNc1ccc(N)cc1C(=O)NC(C)C 225451180 GQKAAWGDQLHBFT-UHFFFAOYSA-N 207.277 1.449 0 40 BDAB COCCOCCOCC[C@@H]1CCCCN1 42771640 ZREYGGOZFGUDQY-LBPRGKRZSA-N 231.336 1.198 0 40 BDAB Cc1cccc(Cn2cncc2CN)c1 85197332 FKPPYHIBZJANER-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB C[C@H]1COC[C@H](C)N1C(=O)Cc1cccs1 40634588 JQWJRFUMWGVOSF-UWVGGRQHSA-N 239.340 1.926 0 40 BDAB C[n+]1ccn(C(F)(F)[Si](C)(C)C)c1 223063877 ICZPXEIODVDXMZ-UHFFFAOYSA-N 205.304 1.739 0 40 BDAB COC(=O)c1snnc1-c1cccnc1 223849075 JLQXUCUTYIUFQB-UHFFFAOYSA-N 221.241 1.387 0 40 BDAB CC1(C)CN(CC2CC2)CC[S@]1=O 89919659 ZOFXLKAMQCPODX-ZDUSSCGKSA-N 201.335 1.239 0 40 BDAB Cc1ncnc2c1CCN(C[C@@H]1CCOC1)CC2 96254991 BGXPTQSTVCJZQI-LBPRGKRZSA-N 247.342 1.222 0 40 BDAB CCc1cnccc1C(=O)OCc1nc(C)no1 97233930 HMSWGWDUGSIQAG-UHFFFAOYSA-N 247.254 1.692 0 40 BDAB C[C@@H]1C[C@H](c2ccccc2)n2nc(CO)nc2N1 95471718 IDRWZYUGCHZKQR-MWLCHTKSSA-N 244.298 1.564 0 40 BDAB Cc1ccc(CC(=O)N(C)Cc2cc[nH]n2)o1 533582254 DXCDQZCAJWJHHB-UHFFFAOYSA-N 233.271 1.512 0 40 BDAB COC1CC(C(=O)O)(c2ccccc2)C1 96509127 BKHRPBXTZLCMOJ-UHFFFAOYSA-N 206.241 1.818 0 40 BDAB CC(C)[C@]1(N)CCN(c2ccncc2)C1 95098152 CPORURNIKHIRQY-LBPRGKRZSA-N 205.305 1.645 0 40 BDAB CC1(c2cc[nH]n2)CCN(Cc2ncc[nH]2)CC1 257270056 MSPKXXRQPOEIDW-UHFFFAOYSA-N 245.330 1.687 0 40 BDAB CCn1nc(C)c(CNC[C@@H]2CCCO2)c1F 256051772 KLMXXJLPTNHEOA-JTQLQIEISA-N 241.310 1.619 0 40 BDAB CCCNC(=O)CSc1cnn(C)c1 257173320 JSRFSJVJIQTSCX-UHFFFAOYSA-N 213.306 1.038 0 40 BDAB CN1CC[C@@H](Cc2cnc(-c3cc[nH]n3)cn2)C1 257270598 MUWLPKMTSYMXIH-JTQLQIEISA-N 243.314 1.361 0 40 BDAB CCCCC(=O)N1CCC(S(C)(=O)=O)CC1 96103385 WPHBUPIMBATGHU-UHFFFAOYSA-N 247.360 1.212 0 40 BDAB OCC1(CN2CCc3cccc(F)c32)COC1 676085864 UYWHRBTXNDYWIX-UHFFFAOYSA-N 237.274 1.197 0 40 BDAB CSCCN(C)CCc1nccs1 95973448 ISONWRALDWFFSQ-UHFFFAOYSA-N 216.375 1.980 0 40 BDAB CC(C)NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 2873587 WHOHJZFTPIZRAN-QWHCGFSZSA-N 239.315 1.633 0 40 BDAB Clc1ccccc1OC[C@H]1CNCCO1 11587418 RYWXNQIWNDSHQK-SECBINFHSA-N 227.691 1.707 0 40 BDAB COc1cc(OC)nc(NC(=O)c2ccco2)n1 16215066 PLJVBYZTSZWYFJ-UHFFFAOYSA-N 249.226 1.339 0 40 BDAB C/C=C/CC1(CCC)C(=O)NC(=O)NC1=O 18208743 MRJSFBRUKFUDRO-HWKANZROSA-N 224.260 1.105 0 40 BDAB CCCSc1nc(O)c(CC)c(=O)[nH]1 19597163 QGVXTRWIZCIGDO-UHFFFAOYSA-N 214.290 1.540 0 40 BDAB CC(C)(C)OC(=O)CCc1ccc(N)nc1 168238268 UXESPWHWVXPHPO-UHFFFAOYSA-N 222.288 1.938 0 40 BDAB O=C1NCCCC[C@H]1Sc1ccccn1 10990239 YMOZWZXFXBGPCS-SECBINFHSA-N 222.313 1.842 0 40 BDAB O=C(C1CCOCC1)N1CCCCCC1 12926104 CFKYQYRVYUGDNR-UHFFFAOYSA-N 211.305 1.816 0 40 BDAB CC(=O)NCCCNc1nc2ccccc2o1 29530795 WKKIHNGZPDOHEU-UHFFFAOYSA-N 233.271 1.766 0 40 BDAB O=C(O)[C@]1(c2ccc(Cl)cc2)C[C@H](O)C1 144218704 PQVUQOBVSQOFKH-JGZJWPJOSA-N 226.659 1.817 0 40 BDAB CN1C[C@H](CSc2ccncc2)CC1=O 1565520259 LSLWIDLGYQQTFA-SECBINFHSA-N 222.313 1.652 0 40 BDAB C[C@@H]1CN1C(=O)c1ccc(C(=O)N2C[C@H]2C)cc1 4792372 LFAQUYVFRILQRF-DCYIXLHKSA-N 244.294 1.375 0 40 BDAB Cc1ccccc1CNC(=O)c1n[nH]c(C)c1N 50305782 WTDYYMSRILMFCU-UHFFFAOYSA-N 244.298 1.539 0 40 BDAB COc1ccc([C@@H]2CNCCN2C)cc1OC 20268324 IDFCMAIUQYYCAM-NSHDSACASA-N 236.315 1.280 0 40 BDAB Cc1noc([C@H](C)Nc2cccc(C(N)=O)c2)n1 40496465 NKYBHTPLMPNCNN-ZETCQYMHSA-N 246.270 1.650 0 40 BDAB COc1ccc([C@H](CC(=O)O)NC(C)=O)cc1 390896 PJJWOHFAWCCPGM-NSHDSACASA-N 237.255 1.347 0 40 BDAB COC(=O)c1c(N)sc([C@H](O)OC)c1C 381917 SXRRVBAHUXYWON-SECBINFHSA-N 231.273 1.063 0 40 BDAB CN(Cc1ccc(C(N)=O)cc1)C(=O)NC1CC1 32779649 GLNKNVYYPIFFEO-UHFFFAOYSA-N 247.298 1.089 0 40 BDAB O=C(N1CCOCC1)C1(c2ccc(F)cc2)CC1 21695394 HYSBBQHURQJJAT-UHFFFAOYSA-N 249.285 1.716 0 40 BDAB Cc1ccc(O)c(NC(=O)CCC(=O)O)c1 267332 CGNVCSMQQIBXPC-UHFFFAOYSA-N 223.228 1.504 0 40 BDAB O=C(O)CCc1nc2cc(C(=O)O)ccc2[nH]1 794584 QADYCXGDBUZFOH-UHFFFAOYSA-N 234.211 1.278 0 40 BDAB CC(Nc1cnccn1)Nc1cnccn1 1587230 BMHRPWLTUQTZEU-UHFFFAOYSA-N 216.248 1.137 0 40 BDAB CNC(=O)CN1CCC[C@@H]1COc1ccccc1 79100132 ASTXZTZJNIDHOG-GFCCVEGCSA-N 248.326 1.276 0 40 BDAB COC(=O)CN1CCC[C@H]1COc1ccccc1 79100110 VNTFOBZDWXCQPM-LBPRGKRZSA-N 249.310 1.703 0 40 BDAB CCOc1cccc2cc(C(N)=O)c(=N)oc12 849668 USNQAHCFPTWCKN-UHFFFAOYSA-N 232.239 1.410 0 40 BDAB O=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)N1CCOCC1 6261954 AQUSXSLMNXJCCR-QJPTWQEYSA-N 238.331 1.464 0 40 BDAB O=C(O)CS[C@@H]1NN=NN1c1ccccc1 6529840 NKROAUQCRNAGEH-SECBINFHSA-N 238.272 1.480 0 40 BDAB CCCN1C(=O)CCc2cc(N)ccc21 34936250 WUMCZVXYJVHZQR-UHFFFAOYSA-N 204.273 1.958 0 40 BDAB in-vitro O=C(O)c1cnccc1N1CCCCC1 26459551 QLYGDEGQCUCYNJ-UHFFFAOYSA-N 206.245 1.770 0 40 BDAB in-vitro C[C@@H](NC(=O)OC(C)(C)C)C1CCNCC1 35689659 KREFOLREHRBMLM-SECBINFHSA-N 228.336 1.899 0 40 BDAB in-vitro CCO[C@@H](C)C(=O)NCc1ccnc(OC)c1 58151209 FSDGIGROFAKGNH-VIFPVBQESA-N 238.287 1.131 0 40 BDAB CCc1noc(CN(C)Cc2ccco2)n1 58283263 BCEZSUQYFSEYRH-UHFFFAOYSA-N 221.260 1.857 0 40 BDAB CC[C@H](C)[C@@H](N)C(=O)Nc1c(C)n[nH]c1C 36736525 IHYQDPXVEPWOIX-IMTBSYHQSA-N 224.308 1.338 0 40 BDAB O=C(O)[C@H]1CC(=O)N([C@@H]2CCc3ccccc32)C1 36878592 DBSIFUPIEIQHLR-CMPLNLGQSA-N 245.278 1.607 0 40 BDAB O=C(O)c1cc(O)n(-c2c(F)cccc2F)n1 118627685 FHCPXGZXTPYFHU-UHFFFAOYSA-N 240.165 1.554 0 40 BDAB Cc1ccc(N)c(C)c1S(=O)(=O)NC1CC1 37054582 SAPGDQDJKIWRMU-UHFFFAOYSA-N 240.328 1.326 0 40 BDAB in-vitro NC[C@@H](Cc1ccccc1Cl)C(=O)O 11979168 LMSWMSASXMJXKK-MRVPVSSYSA-N 213.664 1.542 0 40 BDAB in-vitro CCCN(CCC)C(=O)[C@@H](N)C(C)C 11959124 IHZRVAGMJMTQML-JTQLQIEISA-N 200.326 1.618 0 40 BDAB C[C@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21 3874827 BHZFZYLBVSWUMT-LURJTMIESA-N 235.674 1.852 0 40 BDAB Cc1cc(C)n(CC(=O)NCc2ccccn2)n1 27982440 YAIDZUCUAHLHQL-UHFFFAOYSA-N 244.298 1.211 0 40 BDAB CCCc1ccc(S(=O)(=O)NCC)cc1 13938533 SZDPJXCCZRXLNJ-UHFFFAOYSA-N 227.329 1.937 0 40 BDAB COC[C@H](O)CNCc1ccc(Cl)c(C)c1 97054816 LBRSYOOVFTUWDG-LLVKDONJSA-N 243.734 1.745 0 40 BDAB COCC(=O)Nc1ccc(-n2cccn2)cc1 27917650 FNJAIONQVDDYHR-UHFFFAOYSA-N 231.255 1.457 0 40 BDAB COCn1nnc(-c2ccc(Cl)cc2)n1 4686424 XBXXQAQRKNCZRO-UHFFFAOYSA-N 224.651 1.597 0 40 BDAB COc1ccc(CCC(=O)Nc2nc[nH]n2)cc1 5910810 AYZBWCCXNMCLBB-UHFFFAOYSA-N 246.270 1.385 0 40 BDAB NC(=O)CN1CC[C@@H](COCc2ccccc2)C1 96441563 DXDPHXUORYFDCX-CYBMUJFWSA-N 248.326 1.010 0 40 BDAB COC[C@H](C)NC(=O)CCn1nc(C)cc1C 69372866 RMLVIOGAKIQKIN-JTQLQIEISA-N 239.319 1.041 0 40 BDAB CN1CCO[C@@H](CNCc2ccsc2)C1 69351359 FPFLDUXWULMMJI-NSHDSACASA-N 226.345 1.168 0 40 BDAB Cc1nnc(NC[C@H](C)Cn2cccn2)s1 91452844 HPHNEMLTPJCDKB-QMMMGPOBSA-N 237.332 1.791 0 40 BDAB C[C@H](NCC(C)(C)O)[C@H](C)n1cccn1 69493313 SFAXRQFPSLQWQQ-UWVGGRQHSA-N 211.309 1.193 0 40 BDAB COC[C@@H](C)NC(=O)[C@H](C)c1c(C)noc1C 69420506 KSMRISHPOPVFEU-HTQZYQBOSA-N 240.303 1.546 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CC(=O)N(C2CC2)C1 70242733 WKCSKIYHILVMNJ-JTQLQIEISA-N 244.294 1.636 0 40 BDAB Cc1cnc(C=O)c(Br)c1 97758898 HFHQHXBXKDACLN-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB in-vitro C[C@@H](CN)CC(=O)NCc1cccc(F)c1 87983137 HTOUFSVRZRUOOQ-SECBINFHSA-N 224.279 1.427 0 40 BDAB O=C(O)c1ccc(-c2ccccc2)nn1 98087555 VHEYTABSZVILNN-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB O=C(O)[C@H]1C[C@@H](Cc2ccccc2)CCN1 74079748 NNFRPINCKNGGAJ-VXGBXAGGSA-N 219.284 1.682 0 40 BDAB c1cnc(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)cn1 95966075 RLOVSULUEVQHBV-MXWKQRLJSA-N 219.288 1.846 0 40 BDAB Cc1noc(C)c1CNC(=O)c1cnccn1 74895260 LPEMBYSGBDUETF-UHFFFAOYSA-N 232.243 1.011 0 40 BDAB Cc1nsc(N2CCO[C@H](C)[C@@H]2C)n1 89721393 ZYTILAVGDCNHRS-NKWVEPMBSA-N 213.306 1.460 0 40 BDAB CCOCCCNC(=O)c1cnn(CC)c1 27938178 JLQCVNPPMRFRNB-UHFFFAOYSA-N 225.292 1.059 0 40 BDAB CCn1cc(CNCc2cn(C)nc2C)c(C)n1 20349858 DCBQDTSBGUAVJB-UHFFFAOYSA-N 247.346 1.543 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@H]1CCCNC1 37470167 NVISSTNTBKVSPW-JTQLQIEISA-N 228.336 1.995 0 40 BDAB C[S@@](=O)c1nncn1CC1CCCC1 71899934 YLZXOWSSCKHDGK-AWEZNQCLSA-N 213.306 1.206 0 40 BDAB CCOc1ccc2c(c1)N1CCN=C1N2C 30822785 ORMLCHPEUWPGJE-UHFFFAOYSA-N 217.272 1.711 0 40 BDAB NCCCNC(=O)/C=C/c1ccccc1 34180697 NXAZBSXCMLLURK-BQYQJAHWSA-N 204.273 1.165 0 40 BDAB CCS(=O)(=O)C[C@@H](N)c1ccc(F)cc1 75417160 QDUPEQZBZGZJQZ-SNVBAGLBSA-N 231.292 1.260 0 40 BDAB Fc1cc(F)cc(CN2CCCNCC2)c1 71978886 ZLSWHHYCCGMYCU-UHFFFAOYSA-N 226.270 1.760 0 40 BDAB c1cc([C@@H]2CCCN2)nc(N2CCCOCC2)c1 72386868 AWDSQQQTBXJKRJ-LBPRGKRZSA-N 247.342 1.733 0 40 BDAB COC(=O)Cn1cnc(-c2cccs2)n1 85385396 VEQGZNQGKZLHQJ-UHFFFAOYSA-N 223.257 1.180 0 40 BDAB CC(C)CNC(=S)Nc1ncccc1O 223877810 YGMYEBOQBVZSML-UHFFFAOYSA-N 225.317 1.730 0 40 BDAB Cc1ccn(CCO[C@@H]2CCCCO2)c(=O)c1 192839046 ANOQZGYRRXVOGW-CYBMUJFWSA-N 237.299 1.700 0 40 BDAB Cc1ncc(C(=O)NCCc2ccccc2)cn1 222586759 XUTFWTYDHWXQAF-UHFFFAOYSA-N 241.294 1.758 0 40 BDAB C[C@@H]1CN2C[C@H](c3ccccn3)N=C2S1 222555672 COZOJRKRZATEGP-PSASIEDQSA-N 219.313 1.930 0 40 BDAB COCc1nn(C)cc1Br 146842342 OFEDPGUTENPYOJ-UHFFFAOYSA-N 205.055 1.329 0 40 BDAB O=c1cc(O)c(Cc2ccccc2)c[nH]1 96528275 AMNWRNBZJKADME-UHFFFAOYSA-N 201.225 1.671 0 40 BDAB O=c1sc2c(n1Cc1ccon1)CCCC2 98010243 RAPIBRQRAQOQHX-UHFFFAOYSA-N 236.296 1.825 0 40 BDAB Fc1cccnc1N[C@H]1CO[C@@]2(CCNC2)C1 96072662 FQFHPHPQJXWYRC-SKDRFNHKSA-N 237.278 1.154 0 40 BDAB OCCOc1ccc(C(F)(F)F)cn1 91695672 RSLBTSHMMBZPTQ-UHFFFAOYSA-N 207.151 1.472 0 40 BDAB COCCN1CC[C@H](OC)[C@@H]1Cc1ccccc1 96200387 HJOYELJWFYWHMX-GJZGRUSLSA-N 249.354 1.965 0 40 BDAB CCn1ccc(-c2nc([C@H]3CCCCN3)no2)n1 96511446 ZNURGACXZOGATD-SECBINFHSA-N 247.302 1.768 0 40 BDAB CCS[C@H]1CCC[C@H]1NC(=O)CCOC 96450691 CPJJWIAZUZMHNM-ZJUUUORDSA-N 231.361 1.813 0 40 BDAB COC(=O)C[C@](C)(CN)c1ccccc1OC 97430377 FTJYLPHHKNWQGB-CYBMUJFWSA-N 237.299 1.475 0 40 BDAB CC[C@@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O 96524917 ZFNBSYOTISBHDD-JGVFFNPUSA-N 207.339 1.183 0 40 BDAB Cc1nc(-c2cc[nH]n2)cc([C@H]2CCCN2C)n1 257288264 PTOIGZNPTUKUIA-CYBMUJFWSA-N 243.314 1.942 0 40 BDAB CCCC[Sn](=O)S 263584327 PXOXRZMEQDUGIL-UHFFFAOYSA-M 224.901 1.635 0 40 BDAB CC(=O)OCC(=O)c1ccc(F)cc1C 382711568 ZCLSEVCRPSIDFX-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB CCSc1nnnn1-c1ccc(O)cc1 37974531 MNLDQJZQZTUKDK-UHFFFAOYSA-N 222.273 1.480 0 40 BDAB C[C@@H]1C(=O)NCCN1C(=O)C1CCCCCC1 98009481 UGFCNZHNNHHREF-SNVBAGLBSA-N 238.331 1.304 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)C1CC(O)C1 710676922 JVPFFAYAAOXSGL-AFPNSQJFSA-N 215.293 1.671 0 40 BDAB O=C(O)/C=C/C(F)(F)Br 8654982 HKQNBPWCRLEJGN-OWOJBTEDSA-N 200.966 1.615 0 40 BDAB N[C@@H](CCN1CCOCC1)c1ccc(F)cc1 12398961 YRNKYHIXQIVKIL-ZDUSSCGKSA-N 238.306 1.548 0 40 BDAB Cn1ccnc1-c1ccc(C(=O)O)s1 16124582 UWNFKEZTYZOKNU-UHFFFAOYSA-N 208.242 1.847 0 40 BDAB Cn1ncc2c1CCCN(C(=O)C1CC1)C2 19289628 JYMMKDSVGXJXPP-UHFFFAOYSA-N 219.288 1.105 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@H]1CCCCN1 19411042 DCHRCMONPYHVGY-GHMZBOCLSA-N 210.321 1.530 0 40 BDAB CC(C)(C)[Si](C)(C)N1C(=O)C[C@@H]1C(=O)O 169743185 LIEWITJXZYCDLE-SSDOTTSWSA-N 229.352 1.677 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCCCC1 34926383 HSPXOWOCHHGYFT-RKDXNWHRSA-N 225.288 1.356 0 40 BDAB in-vitro CC(C)NC(=O)c1cc(-c2ccco2)[nH]n1 12535157 XBRORXAVDLXCPJ-UHFFFAOYSA-N 219.244 1.808 0 40 BDAB O=C(N[C@H]1CCCN(CCCF)C1)C1CC1 1006526633 FDHXNAZBEMNSRF-NSHDSACASA-N 228.311 1.337 0 40 BDAB O=C1OCC[C@@H]2CN(Cc3ccccc3)C[C@H]12 16082744 XLCRTPSFIQQHEF-OLZOCXBDSA-N 231.295 1.682 0 40 BDAB in-vitro CC(C)SCC(=O)Nc1cnn(C)c1 40512489 MVHILTGKVSNOIK-UHFFFAOYSA-N 213.306 1.500 0 40 BDAB Fc1cccc2[nH]c(CN3CCNCC3)nc12 51640006 KPAPCWJKZIEZGY-UHFFFAOYSA-N 234.278 1.107 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCc2ccc(O)cc2C1 41065235 LCKGALBTXKFHAY-ZANVPECISA-N 231.295 1.933 0 40 BDAB NNc1cc(-c2ccccc2Cl)n[nH]c1=O 32815333 YWRBMFOZPFAUDS-UHFFFAOYSA-N 236.662 1.376 0 40 BDAB O=C(O)C(=O)Cc1cccc(Br)c1 22221925 BNSGMTRQCHIFQH-UHFFFAOYSA-N 243.056 1.645 0 40 BDAB O=S(=O)(c1ccc(Cl)s1)n1cccn1 811986 KBXWDVRGZPHKDN-UHFFFAOYSA-N 248.716 1.835 0 40 BDAB Cc1cc(NC(=O)CS[C@@H](C)[C@@H](C)O)on1 79068746 OQUYDAXHGUPCNR-SFYZADRCSA-N 244.316 1.424 0 40 BDAB COC(=O)c1nn(Cc2ccccc2)cc1C=O 1607466 UBTUJQYBSTYIAW-UHFFFAOYSA-N 244.250 1.531 0 40 BDAB NC(=O)Nc1ccc(SCC(=O)O)cc1 1738924 ZAGFDFZYCYXGFL-UHFFFAOYSA-N 226.257 1.354 0 40 BDAB CCCOC(=O)[C@@H](O)c1ccc(C)cc1 2042325 KUMFIUNBUPWSEM-NSHDSACASA-N 208.257 1.982 0 40 BDAB CNC(=O)c1ccnc(Cl)c1Cl 2524944 NXUXXWJJQITIQB-UHFFFAOYSA-N 205.044 1.748 0 40 BDAB Cn1cc([C@@H](O)Cc2ccccc2)cn1 42268661 IFIXRGMMRFCDCU-LBPRGKRZSA-N 202.257 1.696 0 40 BDAB in-vitro CC[C@@H](CO)N[C@H]1C[C@H](C)N(C)C[C@@H]1C 4129040 DIQREXVGAWIWBR-BJDJZHNGSA-N 214.353 1.076 0 40 BDAB O=C1OCC[C@H]2CN(Cc3ccccc3)C[C@@H]12 4203322 XLCRTPSFIQQHEF-QWHCGFSZSA-N 231.295 1.682 0 40 BDAB FC(F)(F)c1nc(S)c2c[nH]nc2n1 4714971 FYZDBOWURLBXKV-UHFFFAOYSA-N 220.179 1.660 0 40 BDAB COc1ccc(-n2cc[nH]c(=S)c2=O)cc1 6817206 JTYAZISGVMFLED-UHFFFAOYSA-N 234.280 1.904 0 40 BDAB CC(C)CCC(=O)N1CCC(C(N)=O)CC1 23983368 IHBZLWAHYDAABL-UHFFFAOYSA-N 226.320 1.147 0 40 BDAB COC[C@H](C)C(=O)Nc1ncccc1O 97085047 GXFDDAZTCPNXNB-ZETCQYMHSA-N 210.233 1.008 0 40 BDAB CCOCCn1c(=O)[nH]c2ccccc21 22007281 HRNPRTVOKYBKGI-UHFFFAOYSA-N 206.245 1.366 0 40 BDAB c1cncc(CNc2nccn3cnnc23)c1 72287229 VZXJISXAOJJZAV-UHFFFAOYSA-N 226.243 1.131 0 40 BDAB COCCn1c(Cl)nc2c1CCC2 22126272 PKDKRGYHIIAXNR-UHFFFAOYSA-N 200.669 1.672 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)Cn1cccn1 48290895 ADINSKUQSYDUDF-UHFFFAOYSA-N 248.286 1.147 0 40 BDAB C[C@@H](O)CNCCNC/C=C/c1ccccc1 22075256 SXNUHEXNBZRAMU-OQHXTRMZSA-N 234.343 1.260 0 40 BDAB CCc1nc2c(C)cccn2c1C(=O)O 36258899 ONTFNUNMDQGXDI-UHFFFAOYSA-N 204.229 1.903 0 40 BDAB Oc1n[nH]c2c1CN(Cc1ccccc1)CC2 66055302 JLSFFUFNROMPPO-UHFFFAOYSA-N 229.283 1.674 0 40 BDAB CCC[C@](C)(NC(=O)c1cccnc1)C(=O)O 36337396 YAIWJDDHBURUSP-LBPRGKRZSA-N 236.271 1.455 0 40 BDAB O=C1C[C@]2(C[C@@H]3CC[C@@H]2N3)Oc2ccccc21 100227468 CFFZNYKUCHNBJR-HERUPUMHSA-N 229.279 1.915 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)no1 45524486 QDPCRXVPSCJNTA-CBAPKCEASA-N 224.260 1.232 0 40 BDAB Cc1cc(NC(=O)C2CCCC2)n(C)n1 27934220 HUJPMEJYHYNDRK-UHFFFAOYSA-N 207.277 1.857 0 40 BDAB Cc1nc(CNC(=O)[C@@H]2CCCO2)cs1 48606799 XKIMOILAGMJVOW-VIFPVBQESA-N 226.301 1.247 0 40 BDAB COC(=O)CC(=O)c1cnn(C(C)C)c1 48623106 UXGOBLVKVMSBFR-UHFFFAOYSA-N 210.233 1.210 0 40 BDAB COC(=O)c1cnc2nc3ccccc3n2c1C 13691411 NAUUJCDMFUWFPO-UHFFFAOYSA-N 241.250 1.978 0 40 BDAB Cc1ccc2oc(=O)cc(N3CCOCC3)c2c1 13608106 XWKCKOOKHALUIU-UHFFFAOYSA-N 245.278 1.938 0 40 BDAB in-vivo C[C@@]1(c2ccc(F)c(F)c2)NC(=O)NC1=O 4218775 RVUHQJGSERLRFQ-JTQLQIEISA-N 226.182 1.019 0 40 BDAB in-vitro O=c1nccc(C(F)(F)C(F)(F)F)[nH]1 6147426 OIKBXDJHDCEVQZ-UHFFFAOYSA-N 214.093 1.424 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1 19735789 YGSRMXVYSVSFBR-WPRPVWTQSA-N 239.246 1.108 0 40 BDAB Cc1cc(=O)[nH]c(N2CCC[C@H](C)C2)n1 5625822 UYDSORRDUGJICD-QMMMGPOBSA-N 207.277 1.315 0 40 BDAB CC[C@H]1c2ccsc2CCN1CC(=O)NC 16420425 PLHVJJFHTBJGPU-JTQLQIEISA-N 238.356 1.803 0 40 BDAB CC[C@@H]1Oc2ccccc2N(CCC(=O)O)C1=O 19951792 KFZKGFNYRSTFLB-JTQLQIEISA-N 249.266 1.665 0 40 BDAB CC(C)[C@H](NC(=O)NC(C)(C)C)C(=O)O 19978933 RCDXPYXXFNYXKK-ZETCQYMHSA-N 216.281 1.193 0 40 BDAB in-vitro CC(C)CNC(=O)CN1CCCSCC1 89985435 XFELYQLTPVYUKJ-UHFFFAOYSA-N 230.377 1.198 0 40 BDAB Nc1nccc(-c2cccnc2Cl)n1 63110941 DKCVVHMYFZBDAK-UHFFFAOYSA-N 206.636 1.774 0 40 BDAB CC(C)c1cccc2c1OCC[C@H](N)[C@H]2O 62610699 HWSLSDIQOFADNF-RYUDHWBXSA-N 221.300 1.953 0 40 BDAB COc1ccc(C2=NC(C)(C)NC2=O)cc1 67172362 KDYDTJFCLUVGIN-UHFFFAOYSA-N 218.256 1.350 0 40 BDAB CC(C)Nc1ncc(CNC(C)(C)CO)cn1 62717599 MDKZEWGQDSEAJK-UHFFFAOYSA-N 238.335 1.157 0 40 BDAB C[C@H]1C[C@@](N)(C(=O)O)c2cc(F)ccc2O1 34164560 IFJLLYGZXTWBJC-KGFZYKRKSA-N 225.219 1.235 0 40 BDAB CCc1ccc(-n2nncc2CO)cc1 62245455 ZSLZESGWKKNFCM-UHFFFAOYSA-N 203.245 1.322 0 40 BDAB Cc1noc2c(Cc3cccs3)n[nH]c(=O)c12 72226073 JRMWXFZIIMUORN-UHFFFAOYSA-N 247.279 1.872 0 40 BDAB NCCN1CCC[C@H]1c1ccc(F)cc1 32553283 MZVHCSFZBODWPW-LBPRGKRZSA-N 208.280 1.921 0 40 BDAB OC[C@@H](c1cccc(F)c1)N1CCCC1 70453019 JDUPQEBKXOXKTP-LBPRGKRZSA-N 209.264 1.955 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@@H]1c1ccnc(N)n1 72187573 YZYJLPOMJQLPEU-SNVBAGLBSA-N 248.330 1.768 0 40 BDAB CC(=O)N1CCC[C@@H](c2nc(C)no2)C1 72348470 JOUGKCHROGLCER-SECBINFHSA-N 209.249 1.104 0 40 BDAB O=C1NCCCC[C@H]1NC1CCSCC1 36977571 AEGRAUNVWCZRCR-SNVBAGLBSA-N 228.361 1.140 0 40 BDAB N[C@H]1COC[C@H]1Nc1cccc(C(F)(F)F)c1 218678945 BUJHTNQNWWTXLA-VHSXEESVSA-N 246.232 1.843 0 40 BDAB COc1ccc(OC)c2c1C[C@H](C(=O)O)O2 217546683 PJDDZGARICAQPF-SECBINFHSA-N 224.212 1.092 0 40 BDAB C[C@H](NC[C@@H]1CCCCN1)c1ccccn1 79438552 JXDZSPWVLSANIJ-RYUDHWBXSA-N 219.332 1.874 0 40 BDAB COc1ccc2c(c1)c(=O)cc(C)n2CC(C)=O 40164132 DGOIIGIUAIXVQS-UHFFFAOYSA-N 245.278 1.908 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1c1ccc[nH]1 48666265 OGTUQLCFABMJQU-SECBINFHSA-N 214.290 1.111 0 40 BDAB Nc1cccc(C2CC(=O)CC(=O)C2)c1 40447824 AAWTXRVJTIJALB-UHFFFAOYSA-N 203.241 1.675 0 40 BDAB COc1cccc2c(N3CCNCC3)ccnc12 40175319 YFEYARNUBSQGMP-UHFFFAOYSA-N 243.310 1.653 0 40 BDAB COc1cc(NC(C)=O)cc2sc(N)nc12 226308671 LUTVDNKHYUVHPE-UHFFFAOYSA-N 237.284 1.846 0 40 BDAB COCCNCCO[C@@H]1CCc2ccccc21 85393953 NMEFOLROFOBJHF-CQSZACIVSA-N 235.327 1.927 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1CF 85224577 MZJMMRVKXQOTDV-HTQZYQBOSA-N 219.256 1.326 0 40 BDAB CC(=O)OC[Si](C)(C)c1ccccc1 195760988 MVMAGLVRGOJDNZ-UHFFFAOYSA-N 208.333 1.704 0 40 BDAB CCc1ccc(N2C(=O)[C@@H](N)[C@@H]2C)cc1 225775938 PNWPOVHLVNJJCM-KWQFWETISA-N 204.273 1.311 0 40 BDAB COC(=O)[C@@H]1C[C@H](C)O[C@@H]1C(F)(F)F 225764435 HFYBCNXFHPLOBR-JKUQZMGJSA-N 212.167 1.515 0 40 BDAB Cc1ccc(CN2C[C@@H]3CNC[C@H]3C2)cc1 88287573 GDXVBWQLDBXIMD-KBPBESRZSA-N 216.328 1.646 0 40 BDAB Cc1cc(Cc2cc(F)ccc2F)c(=O)[nH]n1 199773291 NUTIVARALXZRSR-UHFFFAOYSA-N 236.221 1.947 0 40 BDAB COc1ccc(OC)c2c(O)cc(=O)[nH]c12 198607070 FTLLMIMTDCNMCK-UHFFFAOYSA-N 221.212 1.251 0 40 BDAB CCOc1cccc([C@](C)(C(=O)O)N(C)C)c1 85393919 TWELXJWMQQDGHD-CYBMUJFWSA-N 237.299 1.947 0 40 BDAB Cc1cnccc1CCN1C(=O)[C@@H](C)N(C)C1=O 335969547 HEVXSUNKEOVLBN-SNVBAGLBSA-N 247.298 1.215 0 40 BDAB Cc1nc(NC(=O)C[C@@H]2C=CCC2)n(C)n1 96014037 WCXXPSKWSPEKDV-SECBINFHSA-N 220.276 1.418 0 40 BDAB CN(CC(F)F)C(=O)[C@@H]1CCC[C@@H](O)C1 336623139 HUTHNLHLCZIPEK-HTQZYQBOSA-N 221.247 1.261 0 40 BDAB O=C(O)[C@H]1CCN(c2ncnc3c2CCCC3)C1 94871503 PHGBIVPAHZWKEA-VIFPVBQESA-N 247.298 1.266 0 40 BDAB COC(=O)C(=O)c1ccc(C(OC)OC)cc1 95740253 FVIADFNUYDSDRE-UHFFFAOYSA-N 238.239 1.334 0 40 BDAB Cc1cccc([C@@H](O)[C@@H](C)S(C)(=O)=O)c1 96519361 DOTOFRAGEGZMIQ-KOLCDFICSA-N 228.313 1.462 0 40 BDAB O=C1c2ccc(F)cc2CN1C1CCNCC1 98214140 AQASNZKDWKVWMI-UHFFFAOYSA-N 234.274 1.534 0 40 BDAB CN(C)C(=O)C(C)(C)CNC(=O)OC(C)(C)C 96461942 ITMWLFHIBFLXOE-UHFFFAOYSA-N 244.335 1.626 0 40 BDAB O=C(c1ccco1)N1CCc2ncncc2C1 96122698 ZODXFGDONUFUCT-UHFFFAOYSA-N 229.239 1.268 0 40 BDAB O=C(O)c1ccc(-n2ccnc2)c(F)c1 20080192 DZRSPDSZSPNDLG-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB Oc1ccc2nnc(-c3ccccc3)n2n1 96024188 MIHDAKOGYGSTTI-UHFFFAOYSA-N 212.212 1.497 0 40 BDAB COc1cccc(CC[C@@H](N)C(=O)O)c1 57938941 HEOJABVYJADWNP-SNVBAGLBSA-N 209.245 1.040 0 40 BDAB CN[C@H](C(=O)O)c1c(F)cccc1F 37180923 NYAGSXGFFKMQOZ-QMMMGPOBSA-N 201.172 1.310 0 40 BDAB biogenic O=C(c1ccco1)N1CCC2(CCNCC2)C1 257747690 ZXLUKFHGFTVYRA-UHFFFAOYSA-N 234.299 1.495 0 40 BDAB CNC(=O)CN(C)C/C=C/c1ccccc1 44937761 OVKLTIAEPQCFTN-RMKNXTFCSA-N 218.300 1.378 0 40 BDAB CC(C)CN(CC(=O)NC(C)C)C1CC1 45751463 WWYNRSWUPZBYSH-UHFFFAOYSA-N 212.337 1.631 0 40 BDAB O=S1(=O)CCCN[C@H](c2ccccc2)C1 85315525 AYKAPOUXJXLTTH-NSHDSACASA-N 225.313 1.136 0 40 BDAB CN(C)c1ncc(Br)c(C=O)c1F 1888977247 RTJOOTKMWROHPZ-UHFFFAOYSA-N 247.067 1.862 0 40 BDAB Cc1cncc(C(=O)OC2CCN(C=O)CC2)c1 97049111 FTUCFRDVKNZUME-UHFFFAOYSA-N 248.282 1.168 0 40 BDAB COc1ccccc1CCN(C)[C@@H]1CCNC1=O 83861095 OLBKJXDCKVHUSU-GFCCVEGCSA-N 248.326 1.058 0 40 BDAB C[C@@H](C(=O)O)S(=O)(=O)Cc1ccccc1 1704442 CONBEYHMCLMRJX-QMMMGPOBSA-N 228.269 1.075 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNC1(C)C 710676183 FWACVPZJEAHSPV-SSDOTTSWSA-N 200.282 1.262 0 40 BDAB CN(C)CCCOc1ccc(CN)cc1 11799516 UGICLWAMZSRUPM-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB in-vitro CCOc1ccccc1C(=O)N[C@@H](C)C(=O)O 13550724 XEDBKTJHOUEPCR-QMMMGPOBSA-N 237.255 1.288 0 40 BDAB COC(=O)c1ccc2ccc(N)nc2c1 575441847 DAIVBFTZOWMKHT-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB CSCC[C@@H](O)CNC(=O)NC1CCCC1 1775967084 DUJVCZDKAMOIIX-SNVBAGLBSA-N 246.376 1.342 0 40 BDAB CC(=O)[C@H]1Oc2ccccc2O[C@]1(C)O 5003058 GDSDPMYRUYMNCT-MNOVXSKESA-N 208.213 1.124 0 40 BDAB CN1C(C)(C)CC(NS(C)(=O)=O)CC1(C)C 5482192 NLUQOWVEEDSUNX-UHFFFAOYSA-N 248.392 1.187 0 40 BDAB CC(C)C(=O)NC(=S)NCc1cccnc1 14837043 HAMXDOGXGPIZOS-UHFFFAOYSA-N 237.328 1.228 0 40 BDAB Cc1cnc([C@H]2CCCN2Cc2cnn(C)c2)[nH]1 205683311 JIXGWHVDNYLSKG-GFCCVEGCSA-N 245.330 1.789 0 40 BDAB CCCCN1C(=O)N[C@H](CC(C)C)C1=O 15971285 GQLMSNPCBSEFQY-SECBINFHSA-N 212.293 1.753 0 40 BDAB CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)O 19487803 ZGNBKHDSWBUSTG-NKWVEPMBSA-N 217.290 1.019 0 40 BDAB in-vitro CC(C)n1ccc(CN2C(=O)CC(C)(C)C2=O)n1 89894104 DXFPFYOWSSMCMB-UHFFFAOYSA-N 249.314 1.749 0 40 BDAB CCCc1cc(C(=O)N2C[C@@H]3CC[C@H](C2)N3)no1 82098050 CWCPINWCPUHAJJ-AOOOYVTPSA-N 249.314 1.204 0 40 BDAB Cc1nnc([C@H](C)N2C[C@@H](C)O[C@H](C)C2)o1 40555321 ODBKXNSRZVLQAF-HLTSFMKQSA-N 225.292 1.548 0 40 BDAB CCOC(=O)C(=O)Nc1ccc2cc[nH]c2c1 32095406 BNNUKVXIVAVMRL-UHFFFAOYSA-N 232.239 1.670 0 40 BDAB COC(=O)c1ccc(C[n+]2ccccc2)cc1 321223 JDWPSAGFMQLNGS-UHFFFAOYSA-N 228.271 1.809 0 40 BDAB C[C@@H](N)c1ccc(NC(=O)NC2CC2)cc1 41639411 PSYRJALPHDWLAG-MRVPVSSYSA-N 219.288 1.990 0 40 BDAB in-vitro C[C@H]1CN(c2ccc(CN)cn2)C[C@H](C)O1 22144022 DKOOGSOFRGBDJP-UWVGGRQHSA-N 221.304 1.154 0 40 BDAB in-vitro CNS(=O)(=O)c1ccc(OC(C)C)cc1 77343820 YJJVTGARGZWUHR-UHFFFAOYSA-N 229.301 1.382 0 40 BDAB NC(=O)CSc1ccc(-c2ccccc2)nn1 1332216 MESJHYQKMNZLTE-UHFFFAOYSA-N 245.307 1.721 0 40 BDAB O=C(O)[C@@H]1C=C[C@@H](C(=O)O)c2ccccc21 1564620 FMPOSZITAILTAE-NXEZZACHSA-N 218.208 1.593 0 40 BDAB CC(C)CNC[C@H](O)COc1ccccc1 1668542 ZCSOJUBZNQXUFB-LBPRGKRZSA-N 223.316 1.672 0 40 BDAB CCCOC(=O)c1ccccc1OCC(N)=O 22988811 CLHGIBPIDSDJGC-UHFFFAOYSA-N 237.255 1.118 0 40 BDAB CCN(CC)C(=O)[C@H]1CC=CC[C@H]1C(=O)O 4214241 FVZDUKGVISGJCQ-VHSXEESVSA-N 225.288 1.522 0 40 BDAB Cc1ccc(NC(=S)NC(=N)N)cc1 4773260 GDTGWBKXPIVHPW-UHFFFAOYSA-N 208.290 1.175 0 40 BDAB O=C(Cc1cccc(O)c1)N1CCCCC1 42417938 PMEOTAUFGQQZOM-UHFFFAOYSA-N 219.284 1.947 0 40 BDAB CCN1C(=O)N/C(=C/c2ccc(F)cc2)C1=O 6951601 KQVZGDMEAYVQMH-JXMROGBWSA-N 234.230 1.738 0 40 BDAB CC12C[C@H]3C[C@H](C1)CC(NCCO)(C3)C2 104157518 VBQZFPPQBLEIHD-OKZRHMCRSA-N 209.333 1.927 0 40 BDAB COC(=O)c1onc(C)c1Br 26506467 GKULKMLWCMYFDC-UHFFFAOYSA-N 220.022 1.532 0 40 BDAB CC(C)C[C@H](N)CNC(=O)OC(C)(C)C 62152021 OMUFVQWMZAPPGI-VIFPVBQESA-N 216.325 1.885 0 40 BDAB in-vitro NC[C@H](CC(=O)N1CCCC1)c1ccccc1 57520869 YFSTYOYTUDGKTH-ZDUSSCGKSA-N 232.327 1.741 0 40 BDAB Cc1cccc(N[C@H]2CO[C@@]3(CCNC3)C2)c1 106980408 NEWIHMPRBHSVJE-KGLIPLIRSA-N 232.327 1.928 0 40 BDAB Cc1cccc(C2=NO[C@@H](C(=O)O)C2)c1 20594065 QVASRSHRUVGMMM-SNVBAGLBSA-N 205.213 1.573 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1ccccn1 71287672 NRVDFMSOFBOUBQ-DTWKUNHWSA-N 234.255 1.377 0 40 BDAB C[C@H]1C[C@@H](N)CN(C(=O)OCc2ccccc2)C1 107259360 IVXCIGPEHNCVPW-WCQYABFASA-N 248.326 1.992 0 40 BDAB C[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@H]1CO 101711331 UTMNXWWPFKMQRA-GXTWGEPZSA-N 249.310 1.202 0 40 BDAB C/C(=C\c1ccc2c(c1)OCO2)C(=O)O 11976073 DRFONMHZQODIRJ-QPJJXVBHSA-N 206.197 1.903 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(-n2cncn2)cc1 12902702 UCMLYFUXYMSULI-SNVBAGLBSA-N 244.298 1.796 0 40 BDAB O=c1c2[nH]c3ccccc3c2nc2n1CCS2 13544198 XYQBMRGFRLJNLH-UHFFFAOYSA-N 243.291 1.984 0 40 BDAB CN1C(=O)CCc2cc(C(=O)NC3CC3)ccc21 49658918 XLCWHGRCNWPDQV-UHFFFAOYSA-N 244.294 1.488 0 40 BDAB CCN1C(=O)[C@H](NC(C)=O)c2cc(OC)ccc21 4295871 XSONJWONPSTGSX-GFCCVEGCSA-N 248.282 1.239 0 40 BDAB COc1ccc(CN2CCN[C@H](C)C2)cc1 71522555 RCSFCAZDZFHPPE-LLVKDONJSA-N 220.316 1.489 0 40 BDAB CCNC(=O)C(=O)NCc1ccc(Cl)cc1 4672163 ZQSCAALSHPZTGC-UHFFFAOYSA-N 240.690 1.092 0 40 BDAB C[C@H]1CC2(CCN1)CN(C(=O)OC(C)(C)C)C2 66347578 YGDKCDSMRAWJHY-JTQLQIEISA-N 240.347 1.995 0 40 BDAB CCO[P@@](C)(=O)CN1CCC[C@H]1C(=O)O 5958686 XDEJCOWOMGUBSC-VXJOIVPMSA-N 235.220 1.437 0 40 BDAB Cc1nc(O)c(C(=O)O)c(C)c1Br 71792033 HCAGHMXSHRYPJV-UHFFFAOYSA-N 246.060 1.865 0 40 BDAB O=C(NCc1ccccc1F)[C@@H]1CCCO1 7753999 WTCWOGKPOLSICO-NSHDSACASA-N 223.247 1.621 0 40 BDAB COc1ccc(NC(=O)CN2CCCC2=O)cc1 7917382 GBGOZXGQIATLTL-UHFFFAOYSA-N 248.282 1.256 0 40 BDAB CC(C)(C)OC(=O)N1CC(CCCO)C1 71864468 GTUCWIHPIAGCEC-UHFFFAOYSA-N 215.293 1.626 0 40 BDAB CCCCNC(=O)N[C@H](CC(C)C)C(=O)NC 69563543 QSCJDPLVRJSUBT-SNVBAGLBSA-N 243.351 1.246 0 40 BDAB Cc1cc(F)ccc1NCc1ncnn1C 83970437 UUFFHMLUHDEVTI-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB CCc1cccc(OCCn2ncn(C)c2=O)c1 97082644 WLESNMLOUHKZJA-UHFFFAOYSA-N 247.298 1.223 0 40 BDAB COC(=O)c1ccc(C(=O)C2CCNCC2)cc1 88248444 GIXMMLOQDKRPNW-UHFFFAOYSA-N 247.294 1.656 0 40 BDAB C[C@@H]1CCO[C@H]1C(=O)Nc1cc(O)cc(F)c1 95979233 NKBXWWFLZJQBHE-RDDDGLTNSA-N 239.246 1.895 0 40 BDAB CC(C)[C@H]1CCCN1C(=O)c1cccc(N)n1 88852134 PYULDXIMDWTELO-LLVKDONJSA-N 233.315 1.924 0 40 BDAB CC(=O)c1ccc2c(c1)N(C(C)=O)CCO2 61997514 LOUZHOJRWGVCSA-UHFFFAOYSA-N 219.240 1.635 0 40 BDAB CCSc1ncc(CNCCCO)cn1 62717332 BMBXXUBPHBQCMG-UHFFFAOYSA-N 227.333 1.061 0 40 BDAB COc1ccc(Cl)cc1-n1cc(CN)nn1 62247287 WWYCTHUWTFLECB-UHFFFAOYSA-N 238.678 1.388 0 40 BDAB OCc1cc2nc[nH]c2cc1Br 306897393 SYEDHBFAOHFLEF-UHFFFAOYSA-N 227.061 1.818 0 40 BDAB c1ccc2[nH]c(CN3CCCNCC3)nc2c1 34977212 MZNFGSXZOMEAAE-UHFFFAOYSA-N 230.315 1.358 0 40 BDAB C[C@H](CC(=O)N1CCOCC1)[C@H]1CCCCN1 72208223 CQIWEMXKIGUBDA-VXGBXAGGSA-N 240.347 1.014 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)C[C@@H](C)O1 32843938 CNZISIKTLHAHBJ-IJLUTSLNSA-N 223.316 1.979 0 40 BDAB C[C@H](C(=O)Nc1ccccc1)N1CCC(O)CC1 33040075 UQUQLWFSQPVPQD-LLVKDONJSA-N 248.326 1.470 0 40 BDAB O=C(O)Cc1cncc(C(F)(F)F)c1 35569950 AFEMAIMWZJRTSS-UHFFFAOYSA-N 205.135 1.728 0 40 BDAB COc1cc(C)c([S@@](C)=O)cc1O 39298846 VASVXWREALLCJN-ZDUSSCGKSA-N 200.259 1.447 0 40 BDAB C[C@@H](c1cnccn1)N1CCC(CN)CC1 70026269 LXRCXECBVRJRIV-JTQLQIEISA-N 220.320 1.208 0 40 BDAB COc1cccc(NC[C@H]2COCCN2)c1 216592655 GVLSRAGMPPEWBL-NSHDSACASA-N 222.288 1.096 0 40 BDAB O=C(O)c1c(-c2cccnc2)cc[nH]c1=O 74114561 DITIVIAPNFFKRK-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB CN(C)c1ncccc1[C@@H]1CCCN1C 72212642 FXBBKSOZPBZVQY-NSHDSACASA-N 205.305 1.914 0 40 BDAB O=S(=O)(O)c1c(Cl)cncc1Cl 71255591 WJAFMYIEGRWQMQ-UHFFFAOYSA-N 228.056 1.635 0 40 BDAB C[C@@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 82968253 OBQVQGZTFXIGLW-BDAKNGLRSA-N 215.293 1.624 0 40 BDAB Nc1ccc([C@H]2CCNC(=O)C2)cc1F 199778258 ZTZABVLLSBHFDV-QMMMGPOBSA-N 208.236 1.402 0 40 BDAB CCn1ccc(-c2ccc(C(=O)O)o2)n1 85392253 YLJGGIUAQJGQLN-UHFFFAOYSA-N 206.201 1.861 0 40 BDAB CO[C@@H](Cc1ccc(C)cc1C)C(=O)O 220302304 ROFPMUUSCOFEGJ-NSHDSACASA-N 208.257 1.946 0 40 BDAB COc1cccc(C2(N)CCOCC2)c1F 84933937 YBHLEBMXINPHDB-UHFFFAOYSA-N 225.263 1.799 0 40 BDAB O=C(O[C@@H]1CCCNC1)c1ccccc1 42769404 XLBBQFVOBCYVAO-LLVKDONJSA-N 205.257 1.595 0 40 BDAB Nc1ccc(N2CCCCC2=O)cc1C=O 199747639 QENVYWSJNCBIEF-UHFFFAOYSA-N 218.256 1.598 0 40 BDAB CCOC(=O)c1sc(OC)nc1C 95761661 IQIVPHXCGDDSIM-UHFFFAOYSA-N 201.247 1.637 0 40 BDAB CN1Cc2cccc([Si](C)(C)C)c2[C@@H](O)C1 196807550 BVZKLEZLODRMPC-NSHDSACASA-N 235.403 1.711 0 40 BDAB CN(C)C(=O)c1cc(OCc2ccccc2)no1 90610000 NQDIBYWMLWBACT-UHFFFAOYSA-N 246.266 1.955 0 40 BDAB CC[C@@H](NCC(=O)N(C)C)c1c(C)noc1C 97374101 YSEMKCHGUQDNDD-SNVBAGLBSA-N 239.319 1.420 0 40 BDAB O=C(O)[C@H]1[C@H](c2cncnc2)C1(Cl)Cl 96529767 LXWZBDLMZJPJHT-NTSWFWBYSA-N 233.054 1.449 0 40 BDAB CCOC(=O)[C@@H]1CCCC[C@]12NCCS2 95933050 YALOUAXWOGQLRS-GXSJLCMTSA-N 229.345 1.772 0 40 BDAB CCC(=O)Nc1cc(C(=O)OC)ccc1NC 95836493 MMRICYUAXBMARO-UHFFFAOYSA-N 236.271 1.863 0 40 BDAB CCOCCN1C[C@@H](O)C[C@H]1C(C)C 242677082 SYFIHBZJMLYIOZ-QWRGUYRKSA-N 201.310 1.114 0 40 BDAB CCc1nc2cccnc2n1C[C@@H]1CCCNC1 258499149 FWWCFYVZTDZMEH-LLVKDONJSA-N 244.342 1.993 0 40 BDAB OC[C@]12CCN(Cc3ccccc3)C[C@@H]1C2 252497351 QEQDGRHQLCINHT-UONOGXRCSA-N 217.312 1.891 0 40 BDAB CN1CCCC[C@H]1c1ncc(C(N)=O)s1 257337730 YUDDLUKLHPTLDR-ZETCQYMHSA-N 225.317 1.399 0 40 BDAB CCn1ncc(C(=O)N2CCCCCC2)c1N 257899181 KIMLIHRFDFZXHY-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB CC(C)Cn1ccc(Cl)c(C(=O)O)c1=O 575422137 FYOVSCDESQEWMY-UHFFFAOYSA-N 229.663 1.856 0 40 BDAB Cc1cnc(N2C[C@@H](O)CC(F)(F)C2)s1 683459580 UMDAQZMJXGGMGA-ZETCQYMHSA-N 234.271 1.658 0 40 BDAB NC[C@H](CO)Cc1cccc(OC(F)(F)F)c1 71790445 YMPQGOHOAQMWMU-SECBINFHSA-N 249.232 1.695 0 40 BDAB in-vitro COC(=O)[C@H](NC(=O)C1CC1)C(C)(C)C 72288068 VQDLONGTIFRNRY-QMMMGPOBSA-N 213.277 1.100 0 40 BDAB CNCc1ccc(-c2cnn(C)c2)cc1 38073059 MORXDHAXLMYAIG-UHFFFAOYSA-N 201.273 1.807 0 40 BDAB CC(C)c1nnc(CN(C)CC[C@H](C)O)o1 75778612 XVGPEKCEXNHZAL-VIFPVBQESA-N 227.308 1.396 0 40 BDAB CCOCC(=O)P(=O)(OCC)OCC 5858677 CNRJHNUKTBRUGP-UHFFFAOYSA-N 224.193 1.816 0 40 BDAB in-vitro O=C1Nc2nc(Cl)ncc2C1(F)F 238672153 AOPCTVODGUXFBO-UHFFFAOYSA-N 205.551 1.174 0 40 BDAB CC(C)(C)OC(=O)N[C]1CC[C@@H](O)C1 1560404605 RBFIEYVZFLLHSZ-MRVPVSSYSA-N 200.258 1.588 0 40 BDAB C[C@H]1CC(=O)Nc2ccccc2N1N=O 5920707 QZWORBJBIFUJLM-ZETCQYMHSA-N 205.217 1.905 0 40 BDAB CCn1ccc(-c2nnsc2C(=O)O)n1 12399080 ZBHAVXNCNGBVCN-UHFFFAOYSA-N 224.245 1.120 0 40 BDAB Cc1cc(NC(=O)c2cc(C)on2)on1 13597048 WWVFNOIHCBWUDP-UHFFFAOYSA-N 207.189 1.532 0 40 BDAB O=S1(=O)N=C(Cl)Nc2ccccc21 19770069 UPDNCYGZXAMDQO-UHFFFAOYSA-N 216.649 1.396 0 40 BDAB Cc1nn(Cc2ccccn2)c(C)c1N 19869437 PZDGHDQYJBMRDM-UHFFFAOYSA-N 202.261 1.525 0 40 BDAB COc1ccc(F)cc1[C@@H](NN)C(F)(F)F 161797841 LVHCRQAZYUWOLI-MRVPVSSYSA-N 238.184 1.901 0 40 BDAB Cc1ncc(CO)c(CNC(C)C)c1O 159709759 XFSMTOFQSPGAOZ-UHFFFAOYSA-N 210.277 1.086 0 40 BDAB CCC1(/C=C/C(C)C)C(=O)NC(=S)NC1=O 5599453 CAKSIGQXKKAMBQ-AATRIKPKSA-N 240.328 1.126 0 40 BDAB CC[C@@H](N)CS(=O)(=O)c1ccc(C)c(C)c1 11896704 NJTCGKBRTPKVRC-LLVKDONJSA-N 241.356 1.814 0 40 BDAB in-vitro CC(C)N(CCN)[C@H]1CC[C@H](N(C)C)CC1 248061429 YZOSLDGVSJWQGO-JOCQHMNTSA-N 227.396 1.528 0 40 BDAB CNCCN1CCN(c2ccccc2)CC1 19685484 JZEUDJSTGWNDCA-UHFFFAOYSA-N 219.332 1.028 0 40 BDAB in-vitro O=C1Nc2ncccc2[C@H]1C(F)(F)F 575441151 KDILGCJYYALTEZ-RXMQYKEDSA-N 202.135 1.680 0 40 BDAB CNC(=O)[C@H](C)n1cc(-c2ccccc2)cn1 227165789 RDBUERPZFGBGAL-JTQLQIEISA-N 229.283 1.857 0 40 BDAB O=CN1C[C@H]2C[C@@H](C1)c1cc3nccnc3cc12 22059674 WFXWKRXICPYTSW-AOOOYVTPSA-N 239.278 1.673 0 40 BDAB in-vitro CCOc1ccccc1N(C)[C@H](C)C(=O)O 260679659 VDROBZDMNMVCMQ-SECBINFHSA-N 223.272 1.995 0 40 BDAB NC[C@H]1Cc2cc(Br)ccc2O1 20221786 ORIKFZRVWPCELV-MRVPVSSYSA-N 228.089 1.711 0 40 BDAB Cc1ccccc1CN[C@@H]1COC[C@@H]1F 585158618 MYZDYXMIRWJMIZ-NWDGAFQWSA-N 209.264 1.822 0 40 BDAB Cc1cc(N2CCC[C@]23CCNC3)ccn1 900453191 YLMINXGXSAFPGQ-CYBMUJFWSA-N 217.316 1.722 0 40 BDAB CCCCN(C(=O)CC)[C@H]1CCS(=O)(=O)C1 4504299 GBRAMBBAFZIIAA-JTQLQIEISA-N 247.360 1.212 0 40 BDAB O=C(N[C@H]1CC[C@@H]1O)c1cc2ccccn2c1 585298525 WRLUIHPPMDHOFZ-RYUDHWBXSA-N 230.267 1.192 0 40 BDAB Cn1c(Br)nc2c(Cl)ncnc21 40456474 FFTBOYSKNOPAOB-UHFFFAOYSA-N 247.483 1.779 0 40 BDAB C[C@H](CO)NC(=O)Nc1cccc(Cl)c1F 40526666 JWJFFCMVMALQGK-ZCFIWIBFSA-N 246.669 1.981 0 40 BDAB O=C1CCc2cc(C(=O)N3CCCC3)ccc2N1 32836447 RINMNHWVSCYIHO-UHFFFAOYSA-N 244.294 1.807 0 40 BDAB CN(Cc1cccnc1)C(=O)[C@@H]1CCCO1 32967270 FIOPLEFDAKIUTN-NSHDSACASA-N 220.272 1.219 0 40 BDAB O=C(c1ccc(O)nn1)N1CCCCCC1 546083 MJFQUOUDMJSIJU-UHFFFAOYSA-N 221.260 1.198 0 40 BDAB NC(=O)c1ccc([C@@H](O)c2ccccc2)cc1 54784 LBUXRIWOFNCWRZ-ZDUSSCGKSA-N 227.263 1.867 0 40 BDAB CCCCC[C@H](CC(=O)O)[C@@H](N)C(=O)O 1631060 MFDCZCJGNDQUIM-VXNVDRBHSA-N 217.265 1.070 0 40 BDAB CCCCSc1nc(N)c2nc[nH]c2n1 1579625 VQZIQEHFOVVBKW-UHFFFAOYSA-N 223.305 1.827 0 40 BDAB CC1=C[C@H](Cc2ccccc2)N(C)[C@H](C(N)=O)C1 1581127 FUWGAYHVUGNBGY-KGLIPLIRSA-N 244.338 1.733 0 40 BDAB CN1CCN(C)c2nc3ccccc3nc21 1717161 XQMHZMYAERSJGQ-UHFFFAOYSA-N 214.272 1.516 0 40 BDAB Cc1cc(NC(=O)[C@@H](C)S[C@H](C)CO)on1 79096564 MRUANHJVMZRXIE-HTQZYQBOSA-N 244.316 1.424 0 40 BDAB COc1ccc(CNC(=O)c2cc(C)on2)cn1 42041200 AXIMXHMGRLDSIG-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB C[C@H](NC(=O)c1ccccc1)C(=O)NC(C)(C)C 42137531 WZXPNFBOYWYTEO-JTQLQIEISA-N 248.326 1.720 0 40 BDAB C[C@H]1C(c2ccc(F)cc2)=NO[C@@H]1C(=O)O 4512131 AQOGRCXENDBMSI-WKEGUHRASA-N 223.203 1.649 0 40 BDAB O=C(O)CSCc1ccc(C(=O)O)cc1 6526769 ZPSVIYFDJJWHJI-UHFFFAOYSA-N 226.253 1.703 0 40 BDAB O=c1[nH]cnc2c1ncn2-c1ccc(Cl)cc1 8615056 ADQLFCNWLGCPNL-UHFFFAOYSA-N 246.657 1.762 0 40 BDAB C[C@H]1CN(C[C@H](O)C(F)(F)F)C[C@H](C)O1 34785082 WVPXEOVLFHYBAJ-FXQIFTODSA-N 227.226 1.019 0 40 BDAB CCOc1cncc(N2C[C@H]3CC[C@H]2C3)n1 107591402 YZHISWHLWALBBI-UWVGGRQHSA-N 219.288 1.864 0 40 BDAB CSc1ncccc1C(=O)Nc1cn[nH]c1 35237635 NVDGKGPVKUTPGJ-UHFFFAOYSA-N 234.284 1.779 0 40 BDAB CN(C(=O)c1cnn2cccnc12)C1CCCC1 44228122 DRQNLEJHQWFABP-UHFFFAOYSA-N 244.298 1.744 0 40 BDAB O=c1cc(NC[C@H]2CCCO2)nc2ccccn12 57488136 IHQUBFQKJQFFNC-SNVBAGLBSA-N 245.282 1.285 0 40 BDAB OCC(CO)Cc1ccccc1Cl 57490782 AEAYTAFZIQOPSW-UHFFFAOYSA-N 200.665 1.483 0 40 BDAB CC(C)C(=O)NCCNC(=O)[C@@H]1CC=CCC1 12740625 BIDDYMDTWHEEKF-LLVKDONJSA-N 238.331 1.231 0 40 BDAB CN(C)Cc1nn(C)c(N)c1-c1ccccc1F 26511946 AVIFGGIKGNTPQF-UHFFFAOYSA-N 248.305 1.870 0 40 BDAB COc1cc(C)cc2c1ncc1c(=O)o[nH]c12 100889272 YGKWBROYMCIMHK-UHFFFAOYSA-N 230.223 1.986 0 40 BDAB CCOCC(=O)Nc1cccc(N)c1C 20157041 ZUFDBPKMZPIOBT-UHFFFAOYSA-N 208.261 1.552 0 40 BDAB COC(=O)[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C(=O)O 13451841 CXSSUKMQLDUVRC-HLTSFMKQSA-N 212.245 1.463 0 40 BDAB COC(=O)c1cc(-c2c(C)nn(C)c2C)[nH]n1 49538585 AEWVXKWTTFXTGM-UHFFFAOYSA-N 234.259 1.214 0 40 BDAB O=C(O)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 19735515 JFILCPMVUMNNIF-CYBMUJFWSA-N 245.322 1.950 0 40 BDAB CC(C)(O)CNC(=O)Nc1ccccc1F 65490108 NVRYGRAZQHAPDM-UHFFFAOYSA-N 226.251 1.718 0 40 BDAB O=C(O)COCC(=O)Nc1ccc(Cl)cc1 4681020 RDBFYDPUOHJDOK-UHFFFAOYSA-N 243.646 1.380 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2ccc(C)c(C)c2)CN1 14632554 PPFXAAWEECTRNK-STQMWFEESA-N 249.310 1.586 0 40 BDAB C[C@@H]1CC(CCS(=O)(=O)CCO)C[C@@H](C)C1 84686164 DWDDYXLHIPJTQV-QWRGUYRKSA-N 248.388 1.856 0 40 BDAB CCN(C)C(=O)NCCOCC(C)C 84760769 GLPBREOXTPEAPZ-UHFFFAOYSA-N 202.298 1.320 0 40 BDAB CCn1cc(C(=O)NCC(=O)C(C)(C)C)cn1 95446616 DSNQAHIBEORSRJ-UHFFFAOYSA-N 237.303 1.248 0 40 BDAB CNC(=O)c1oc2ccccc2c1COC 9995897 UOYNTAYVPWQRFZ-UHFFFAOYSA-N 219.240 1.939 0 40 BDAB NCCOc1ccc(-c2ccco2)nn1 61957827 STJJMGXLSJYYJN-UHFFFAOYSA-N 205.217 1.074 0 40 BDAB O[C@H](C[C@@H]1COCCN1)c1cccs1 74941923 VVTOKYYKQAEMMG-RKDXNWHRSA-N 213.302 1.160 0 40 BDAB in-vitro CCC[C@@H]1CN(C(=O)c2ccnnc2)CCO1 89944616 RGRQDIYCLPSXKD-LLVKDONJSA-N 235.287 1.118 0 40 BDAB Cn1cc(C(=O)C(Cl)(Cl)Cl)cn1 66324302 NBYGDRQSWHZFKV-UHFFFAOYSA-N 227.478 1.973 0 40 BDAB C[C@@H](c1ccccc1)N1CC[C@H]1C(=O)O 22015401 OASYHJXSVVGJIA-ONGXEEELSA-N 205.257 1.907 0 40 BDAB CCc1cccc2c3c(cnc12)C(=O)NCCN3 64874812 TXUAEDRWZGOXMA-UHFFFAOYSA-N 241.294 1.953 0 40 BDAB CCOc1ccc([C@H]2CNC(=O)C2)cc1OC 60067839 VDRLVVYETISUEM-SNVBAGLBSA-N 235.283 1.697 0 40 BDAB CNc1ncc(CNCCCOC(C)C)cn1 62717484 MKVLSXNTNXYCRU-UHFFFAOYSA-N 238.335 1.423 0 40 BDAB CC(=O)N1C=Cc2cc3c(cc2C1)OCO3 3847414 OCCGHPZXUIYTDN-UHFFFAOYSA-N 217.224 1.748 0 40 BDAB biogenic CC(=O)N[C@@]1(C)CCN(Cc2ccccc2)C1 34155308 UQNMXJKZMQAZPZ-AWEZNQCLSA-N 232.327 1.787 0 40 BDAB CCOC(=O)c1cnn2cc(F)c(N)cc12 1535541720 CFMSPPIRPFBOCT-UHFFFAOYSA-N 223.207 1.232 0 40 BDAB COC(=O)c1cccc(C(F)(F)CN)c1 1536149157 SDFVJBRCHFFFTH-UHFFFAOYSA-N 215.199 1.524 0 40 BDAB CNC(=O)Cn1ccc2c(C=O)cccc21 70735338 FBIROLNPVCCCQP-UHFFFAOYSA-N 216.240 1.200 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccc(N)c1 217668813 QOISGXDCUJFTKH-VXGBXAGGSA-N 234.299 1.087 0 40 BDAB Ic1cncs1 34120048 URZGBDKEHYGOJX-UHFFFAOYSA-N 211.027 1.748 0 40 BDAB CC(=O)N1CC(C(=O)N[C@@H](C)c2ccccc2)C1 70809490 KFDJOSXPVJURKD-JTQLQIEISA-N 246.310 1.342 0 40 BDAB O=C(O)[C@@H]1CC(Cc2ccccc2)=NO1 217846755 FIAGCFBMENMADU-JTQLQIEISA-N 205.213 1.459 0 40 BDAB Cc1cccc([C@@]2(C(=O)N(C)C)CCCN2)n1 72344394 XIWUEVSGFWJUNY-CYBMUJFWSA-N 233.315 1.057 0 40 BDAB CC1(C)c2cc(F)ccc2N[C@H]1C(N)=O 218696114 DCYHTXVNRATZOU-VIFPVBQESA-N 208.236 1.383 0 40 BDAB Cc1cc([C@H](C)O)cnc1N1CCOCC1 72222508 VXDJWAYYNCRNOA-JTQLQIEISA-N 222.288 1.280 0 40 BDAB Cc1oc(Cn2ccnc2)cc1C(=O)O 35432008 DAJBDTQTWOAXBU-UHFFFAOYSA-N 206.201 1.531 0 40 BDAB C[C@H](c1ccccc1)n1cncc1CN 75126457 NTMGAJMPNOYSEM-SNVBAGLBSA-N 201.273 1.951 0 40 BDAB c1nc(CNCc2cscn2)cs1 70167424 SDVFPESJIZEVCY-UHFFFAOYSA-N 211.315 1.889 0 40 BDAB Cc1cc([C@H]2CCCN2)cnc1N(C)C 72218603 LPNLTCJKWYWBOO-LLVKDONJSA-N 205.305 1.881 0 40 BDAB O=C1CCC(=O)N1CCSc1ccccn1 40060165 CSXHKVLANKVSDY-UHFFFAOYSA-N 236.296 1.323 0 40 BDAB CCOP(=O)(Cn1cncn1)OCC 72221358 SRBKSXOZIMVKTK-UHFFFAOYSA-N 219.181 1.502 0 40 BDAB O=C(O)Cc1ccc(Br)nc1 82969685 OVDLKOKWUZDPED-UHFFFAOYSA-N 216.034 1.471 0 40 BDAB CCOC(=O)C(=O)OCCc1ccc(C)cc1 88367253 VIGWXQWGLGQYFL-UHFFFAOYSA-N 236.267 1.644 0 40 BDAB CC(C)c1noc(N[C@H](C)Cn2cncn2)n1 195575119 GPIPJPGWQVCXLW-MRVPVSSYSA-N 236.279 1.285 0 40 BDAB N[C@@H](CCO)c1ccc(Cl)c(F)c1 44233198 FEFLEQVGCBGMTC-VIFPVBQESA-N 203.644 1.861 0 40 BDAB Cc1csc(-c2ccnc(NN)c2)n1 89263536 ZZKDRDVJAJXDRD-UHFFFAOYSA-N 206.274 1.799 0 40 BDAB Cc1nn(Cc2c(C)noc2C)c(=O)s1 192455206 QMZRSGJUZDOFDN-UHFFFAOYSA-N 225.273 1.266 0 40 BDAB CO[C@@H]1CO[C@]2(CCN(Cc3ccccn3)C2)C1 96218344 VEKMASJUMRBDAS-UONOGXRCSA-N 248.326 1.461 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2O 91304378 DEBYLXLPFDDYAG-IVZWLZJFSA-N 243.303 1.146 0 40 BDAB CC(C)OCC(=O)N1CCC[C@H]1c1cnccn1 257328178 XEMMHKFKSBMRRB-LBPRGKRZSA-N 249.314 1.565 0 40 BDAB C[C@H](NC(=N)N)c1cccc(Br)c1 52020036 DWAHAKYXSNYDBB-LURJTMIESA-N 242.120 1.993 0 40 BDAB CCN1C(=O)CC[C@@]2(C(=O)O)CCCC=C12 85347675 KKBXYJFENBYGBY-LBPRGKRZSA-N 223.272 1.768 0 40 BDAB CC(C)CN1CCC(NC[C@H](C)CCO)CC1 96478801 YTPXAIGSIBBMHK-CYBMUJFWSA-N 242.407 1.715 0 40 BDAB C[C@@H]1c2c(F)cccc2CCN1CC(=O)O 95399532 DFRQHENAEICHIU-MRVPVSSYSA-N 223.247 1.829 0 40 BDAB Cn1cncc1CCNc1nc(C2CC2)ns1 96011383 HBXSUJAPWSCDBC-UHFFFAOYSA-N 249.343 1.804 0 40 BDAB O=C(O)[C@H](c1ccccc1)N1CCSCC1 20551411 WGXRXRGHKXSFNQ-NSHDSACASA-N 237.324 1.861 0 40 BDAB in-vitro Nc1ccc(O)c2c1C(=O)c1ccccc1[C@H]2O 5488242 QQDBKYSIDYWFAW-CQSZACIVSA-N 241.246 1.601 0 40 BDAB NC[C@@H](CC(=O)O)c1cccc(Cl)c1 13823788 MPBCYSRMIUBLQM-MRVPVSSYSA-N 213.664 1.857 0 40 BDAB CCCc1nc2ncc(C(C)=O)c(C)n2n1 14291091 YTYXFRAHUYYZDW-UHFFFAOYSA-N 218.260 1.588 0 40 BDAB CN(C)C(=O)C1CCN(CCCCCF)CC1 252503008 UXFPTWWIMLQRNI-UHFFFAOYSA-N 244.354 1.926 0 40 BDAB C[C@@H]1c2cccn2CCN1CCn1cccn1 66411526 KYJJSMBRTZRUCF-GFCCVEGCSA-N 230.315 1.761 0 40 BDAB O[C@@H]1CC[C@@H]1Nc1ncnc2ccccc12 585297802 KNZKOMOCXOQJJI-WDEREUQCSA-N 215.256 1.565 0 40 BDAB C[C@@H]1CCCN(C(=O)c2nc3c(o2)CCNC3)C1 2056226201 MSJJHDKBEOKHJH-SECBINFHSA-N 249.314 1.192 0 40 BDAB COC(=O)[C@@H](CC(C)C)NC(=O)c1ccco1 77965 DUVPZVQULWKRJJ-SECBINFHSA-N 239.271 1.597 0 40 BDAB CC1(C)CCc2c(sc(N)c2C(N)=O)C1 100445182 OIHXZTFULQKVOE-UHFFFAOYSA-N 224.329 1.944 0 40 BDAB in-vitro CN(C)c1ccc(NC(=O)C2CC2)cn1 20360395 ICZSYMXBWXVEKW-UHFFFAOYSA-N 205.261 1.496 0 40 BDAB CNC[C@H]1CCCN(C(=O)c2cccn2C)C1 40595975 QCGBPULKGKNMQF-LLVKDONJSA-N 235.331 1.097 0 40 BDAB Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)c(C)c1 322340 DPAXTKOTKRCOSA-UHFFFAOYSA-N 231.255 1.424 0 40 BDAB CC(=O)OC[C@@H]1CO[C@H](Cc2ccccc2)O1 1628395 LXUZNXPZBPICCV-OLZOCXBDSA-N 236.267 1.534 0 40 BDAB c1cc(NC2=NCCO2)c2c(c1)OCO2 1639231 PHLSSDGVLBBNGZ-UHFFFAOYSA-N 206.201 1.213 0 40 BDAB Cc1ccccc1CNc1nnc(CO)s1 79092092 MKYVTCIZNJCVIM-UHFFFAOYSA-N 235.312 1.951 0 40 BDAB CN(C)C(=O)OC[C@@H]1COc2ccccc2O1 2042931 WSCKMRCIWCXCBS-VIFPVBQESA-N 237.255 1.525 0 40 BDAB N[C@H](Cn1ccccc1=O)c1ccccc1 22566536 XFEGNZMHRVQREQ-GFCCVEGCSA-N 214.268 1.548 0 40 BDAB CCn1nccc1C(=O)N[C@H](C)[C@@H]1CCCO1 2781257 HUQDQGRNQQABOY-KOLCDFICSA-N 237.303 1.200 0 40 BDAB O=Cc1cccc(CCc2cccc(C=O)n2)n1 3132822 ZLWCJIJDQBYWSZ-UHFFFAOYSA-N 240.262 1.887 0 40 BDAB Clc1nc2ccccc2nc1N1CCNCC1 3716145 MRDAZRADHJDBEF-UHFFFAOYSA-N 248.717 1.693 0 40 BDAB C[C@@H](Cn1cccn1)NC[C@H]1CCCCO1 42269924 JJHMKWFIFVTDRT-NWDGAFQWSA-N 223.320 1.430 0 40 BDAB c1ccc2c(c1)CCN([C@@H]1CCNC1)C2 42783317 AAWMJVYGGSJHJZ-CYBMUJFWSA-N 202.301 1.407 0 40 BDAB in-vitro C[C@@H](c1cnccn1)N1CCC[C@@H](CN)C1 100438432 HIOUSJAYXATCKX-QWRGUYRKSA-N 220.320 1.208 0 40 BDAB N[C@@H](Cc1ccc(Cl)cc1F)C(=O)O 34254713 ZPMGQOHZMMWUAT-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(F)cc1 8699271 REBCUOWHHZXWGJ-GHMZBOCLSA-N 223.247 1.302 0 40 BDAB OCc1cn(-c2ccccc2C(F)(F)F)nn1 52221422 AROCKUZNSWKLLI-UHFFFAOYSA-N 243.188 1.778 0 40 BDAB CC1=NNC(=O)[C@H]1Cc1ccccc1C 100127835 DSJFMJFUMJPSEQ-NSHDSACASA-N 202.257 1.659 0 40 BDAB CC(C)NC(=O)COc1ccc(CN)cc1 22142594 AJBLTIJOLURZRS-UHFFFAOYSA-N 222.288 1.049 0 40 BDAB COc1ccccc1CNCc1cnn(C)c1 20074973 RCSPYGOAMDTQQR-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB O=P(O)(O)C(F)(F)[C@H](F)C(F)(F)F 116714075 KQFJTDUPFRBQAW-PVQJCKRUSA-N 232.016 1.657 0 40 BDAB c1cc(-c2noc([C@H]3CCNC3)n2)ccn1 62119521 ASEGOMPSKMWUQT-VIFPVBQESA-N 216.244 1.209 0 40 BDAB O=C(O)[C@@H](NC(=O)[C@H]1CCCO1)c1ccccc1 11890469 PNXOCTYUXPUBNW-MNOVXSKESA-N 249.266 1.108 0 40 BDAB O=C1O[C@H](C(=O)O)Cc2ccc(Cl)cc21 5033542 UVKLQENEDYQPHW-QMMMGPOBSA-N 226.615 1.506 0 40 BDAB CCOc1ccc(C(=O)N[C@H](C)COC)cc1 5593045 QEGDVIKVERVVSG-SNVBAGLBSA-N 237.299 1.850 0 40 BDAB Cn1ccc(NC(=O)Cc2cccc(F)c2)n1 14899538 AJWHPQJUCIMCTC-UHFFFAOYSA-N 233.246 1.740 0 40 BDAB Cc1c(C(=O)N2N=N2)sc(=S)n1C 4857117 OZCZHIZVKVLUKR-UHFFFAOYSA-N 214.275 1.863 0 40 BDAB Clc1cccc(CCN2CCNCC2)c1 19801189 CLKQGHYYLMDFID-UHFFFAOYSA-N 224.735 1.788 0 40 BDAB in-vitro NS(=O)(=O)c1ccc2c(c1)CCCC2 7212862 NDQUBPLFXGTFFG-UHFFFAOYSA-N 211.286 1.213 0 40 BDAB in-vitro C[C@H](OC(=O)Cc1ccc2c(c1)CCC2)C(N)=O 7297010 UJKBOKAQHVNLRL-VIFPVBQESA-N 247.294 1.135 0 40 BDAB CCOC(=O)[C@@H]1CCCCN1C1CCNCC1 67796536 FXHNJYQAMCFLMU-LBPRGKRZSA-N 240.347 1.156 0 40 BDAB Cc1ccc(N[C@@H](CC(=O)O)C(=O)O)cc1 16662572 YGDMMGDUHBFELF-VIFPVBQESA-N 223.228 1.335 0 40 BDAB CCc1ccc(CNC[C@H]2CN(C)CCO2)cc1 69741168 QJVPENUHEVHNJC-HNNXBMFYSA-N 248.370 1.669 0 40 BDAB O=c1[nH]ncn1-c1ccccc1C(F)(F)F 8670285 OLMWCLKZOUKXRQ-UHFFFAOYSA-N 229.161 1.579 0 40 BDAB Cc1cccc(C)c1OCCn1nnnc1C 95412847 UGMOAESQCIYLBH-UHFFFAOYSA-N 232.287 1.677 0 40 BDAB C[C@H](CO)NC(=O)C(C)(C)c1ccc(F)cc1 95429803 UFMYHUTZKMHPRR-SECBINFHSA-N 239.290 1.600 0 40 BDAB CC[C@@H](O)CN[C@H](C)[C@H]1COc2ccccc21 97112615 ALQNMMYHBBMSAF-NQBHXWOUSA-N 235.327 1.912 0 40 BDAB CCc1cc(C(=O)N2C[C@H](C)OC[C@H]2C)[nH]n1 97251292 PSASPCGJZPRETQ-BDAKNGLRSA-N 237.303 1.222 0 40 BDAB O=C(c1ccc(Cn2cccn2)o1)N1CCCC1 27981487 SPPXAEYFSGARNC-UHFFFAOYSA-N 245.282 1.760 0 40 BDAB Nc1nnc(-c2nc3ccccc3s2)o1 74934410 IBFZVUMZCVQSDP-UHFFFAOYSA-N 218.241 1.929 0 40 BDAB in-vitro C[C@H]1CN(C)CCN1Cc1ncc(Cl)n1C 89939316 YRTVBZIGVTUPBD-VIFPVBQESA-N 242.754 1.209 0 40 BDAB COc1ccc(N)cc1C(=O)OCC1CC1 20156061 ZJVIXNSBPISWSS-UHFFFAOYSA-N 221.256 1.844 0 40 BDAB CC(C)(C)CC(C)(C)OC(=O)[C@H]1C[C@@H](O)CN1 64219317 WJWZAVFUZDCFEF-NXEZZACHSA-N 243.347 1.467 0 40 BDAB COc1ccc2c(=O)[nH]cc(C=O)c2c1 34929323 JTQJGLVODARYEB-UHFFFAOYSA-N 203.197 1.349 0 40 BDAB Clc1ccc2c(c1)[C@]1(CCO2)COCCN1 306145440 FLMXCRSKJJCJDG-LBPRGKRZSA-N 239.702 1.938 0 40 BDAB Cc1cc(=O)c2cc(CC(=O)O)ccc2n1C 217775193 VNOFBWMQQJPHHT-UHFFFAOYSA-N 231.251 1.474 0 40 BDAB CCSc1ccc(S(=O)(=O)NC)cc1N 35340375 CFROADZUAUHGQE-UHFFFAOYSA-N 246.357 1.289 0 40 BDAB O=C(CN1C[C@H]2CCC[C@H]2C1)N1CCCC1 154357114 VPKYJLZLGALUFR-TXEJJXNPSA-N 222.332 1.341 0 40 BDAB CC[C@H]1CN(Cc2cccc(C(=O)O)c2)CCN1 39952372 IPOCODHHXHIVBG-ZDUSSCGKSA-N 248.326 1.569 0 40 BDAB CC(=O)N1CCC[C@H](c2nccnc2C)C1 72187698 DUMWLEWZUXVRTJ-NSHDSACASA-N 219.288 1.511 0 40 BDAB Cc1cnc(O[C@@H]2CCCC[C@H]2N)nc1 131708848 CUBPLSSCPNEUIV-NXEZZACHSA-N 207.277 1.434 0 40 BDAB Cc1cc(O)nc(-n2nc(C3CC3)cc2N)n1 38575652 BYKLLJJPGJSYKP-UHFFFAOYSA-N 231.259 1.136 0 40 BDAB CCOc1ccc(C(=O)OC)c(OC)c1 39099738 VDZPUWZAACSVIZ-UHFFFAOYSA-N 210.229 1.881 0 40 BDAB Cc1ccnc(N(C)[C@@H]2CCC[C@H]2O)c1 286464469 VFGQCPXQBJVDSI-GHMZBOCLSA-N 206.289 1.740 0 40 BDAB CSCC[C@H](N)C(=O)N1CC[C@H](C)[C@@H](C)C1 135095997 DCZNMGLJXQIYNR-DCAQKATOSA-N 244.404 1.571 0 40 BDAB CCOC[C@@H](C)OC(=O)c1ccc(C)n1C 190740015 KISPNEFBUROOGR-SNVBAGLBSA-N 225.288 1.915 0 40 BDAB CCOC(=O)c1c(N)ccc2cn[nH]c12 82046856 SCTMZLMUCSXNGV-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB CC(C)N(CC(=O)O)[C@H]1CCCC[C@@H]1N(C)C 83318598 ZANVSWOMLJAJEM-RYUDHWBXSA-N 242.363 1.654 0 40 BDAB Fc1ccccc1-c1ncc2n1CCNC2 82535919 DNHFDASMWMRWPM-UHFFFAOYSA-N 217.247 1.792 0 40 BDAB O=C(c1c[nH]c2ccc(F)cc12)N1CCOCC1 82272963 ODXCDXOMIDCYGR-UHFFFAOYSA-N 248.257 1.779 0 40 BDAB NC(=O)c1ccc(Oc2ccccc2)nc1 43531985 VTVWHHWMEFYNJI-UHFFFAOYSA-N 214.224 1.973 0 40 BDAB COC(=O)c1ccc(O[C@H]2CCCNC2)cc1 42782860 XKQYHLDWMZYKNJ-LBPRGKRZSA-N 235.283 1.604 0 40 BDAB COc1cccc([C@H]2OC(=O)C[C@@H]2C(=O)O)c1 85394575 NWRRCEUNHOEQGO-GXSJLCMTSA-N 236.223 1.384 0 40 BDAB O=C(O)c1cnc(O)n1Cc1ccccc1 82326738 JBBLVCUVUFLIOV-UHFFFAOYSA-N 218.212 1.335 0 40 BDAB Cc1nc(OC[C@@H]2CCCN2)sc1C 83533224 JWEVCFFBFUHAFK-VIFPVBQESA-N 212.318 1.891 0 40 BDAB COCn1nc(-c2ccc(F)cc2)oc1=O 334364281 MRKAOHPGZOTZIC-UHFFFAOYSA-N 224.191 1.246 0 40 BDAB O=Cc1ccc(-c2cccnc2)[nH]c1=O 96530139 WGWPIGBUBCHQBR-UHFFFAOYSA-N 200.197 1.249 0 40 BDAB Fc1ccc(CN2C[C@@H]3COC[C@H]3C2)cc1 96054906 LDJGRYCIZOHOAG-VXGBXAGGSA-N 221.275 1.904 0 40 BDAB CS(=O)(=O)N[C@@H]1C[C@@H]1C1CCCCC1 98013652 FIPYXIQSLFWTDU-NXEZZACHSA-N 217.334 1.504 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1cccc(Cl)c1 96526036 NXIYHXGQDZAUOL-VHSXEESVSA-N 224.691 1.571 0 40 BDAB CCOC(=O)Cn1cc(C)c(C(F)(F)F)n1 238854041 MIEOQNOCZWXPTI-UHFFFAOYSA-N 236.193 1.773 0 40 BDAB CC(C)NC[C@@H]1OCCc2cn(C)nc21 96044285 WQSLGJJXYCUCKI-JTQLQIEISA-N 209.293 1.032 0 40 BDAB CN1CCC[C@@H]1c1cncc(-n2ccnc2)n1 257312721 UPGQRBODTWHSLA-LLVKDONJSA-N 229.287 1.429 0 40 BDAB Cc1cnn(C)c1CNCc1ccco1 256052322 MVXQAGRIJYEWKK-UHFFFAOYSA-N 205.261 1.611 0 40 BDAB Cc1cc(-c2cc(C)nc([C@@H]3CCCN3)n2)[nH]n1 257327260 XARRJCUQGYBRCU-JTQLQIEISA-N 243.314 1.908 0 40 BDAB Cn1ncc2c1C[C@H](C(N)=S)CCC2 575422957 DTSVRMOZDSWOBU-SSDOTTSWSA-N 209.318 1.201 0 40 BDAB COc1ncc(C(=O)O)c(C(F)(F)F)n1 44831834 QGZIXDLZSGCXCA-UHFFFAOYSA-N 222.122 1.202 0 40 BDAB Cc1ccc(-c2nc(C)c(CN)c(=O)[nH]2)cc1 84507685 DCGYNIAANCUMQY-UHFFFAOYSA-N 229.283 1.512 0 40 BDAB O=c1ccc(F)cn1Cc1ccccn1 195577563 USVFQGBIQYJVCT-UHFFFAOYSA-N 204.204 1.431 0 40 BDAB N[C@]12C[C@H]1CN(C(=O)NC1CCCCC1)C2 96054895 LDRYVWPNCNQXTA-CABZTGNLSA-N 223.320 1.062 0 40 BDAB CC(C)(C)OC(=O)NC[C@@]12CCC[C@@H]1CNC2 202587778 HQFTTWPKAOKSRO-MFKMUULPSA-N 240.347 1.901 0 40 BDAB O=C(O)/C=C/C(=O)Nc1cccnc1Cl 162544 ABRUCYADYVVOSX-ONEGZZNKSA-N 226.619 1.314 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C](N)C1 1560411650 FPJIANICSNJLCI-UHFFFAOYSA-N 213.301 1.898 0 40 BDAB CCOC(=O)c1noc(-c2cccnc2O)n1 1775967752 BSKVPUFBOVKYDH-UHFFFAOYSA-N 235.199 1.014 0 40 BDAB CN(C)C1=N[C@@H](c2ccccc2)CN1C 5510215 KDYMYZBEECQBIS-LLVKDONJSA-N 203.289 1.591 0 40 BDAB Cc1nn(C)c(C)c1CN1CCC[C@@H](CN)C1 12357867 ARAUOPYWNGVLJW-LBPRGKRZSA-N 236.363 1.208 0 40 BDAB CCCN(CCC)C(=O)[C@H]1CCCNC1 19413528 IFOGRTARYAMRPA-NSHDSACASA-N 212.337 1.635 0 40 BDAB NC(=S)CCN1CCc2ccccc2C1 19433456 SWUHOZJWHUEJOW-UHFFFAOYSA-N 220.341 1.721 0 40 BDAB COc1cc2nc(CN)[nH]c2cc1OC 11567882 HRWTYPSEHDGINA-UHFFFAOYSA-N 207.233 1.039 0 40 BDAB CN1CCC[C@@H]1c1cncc(-c2cc[nH]n2)n1 1848356131 XLECIRPREUEWPQ-GFCCVEGCSA-N 229.287 1.633 0 40 BDAB Cc1nnc(CN(C)[C@H](C)c2ccncc2)o1 162442676 YYMMSICAQOHFCV-SECBINFHSA-N 232.287 1.966 0 40 BDAB Sc1nnc(CCc2ccccc2)[nH]1 20158946 HTBNOLRAIDFBKA-UHFFFAOYSA-N 205.286 1.879 0 40 BDAB CC(C)CCn1c(=O)[nH]c2ccsc2c1=O 45950005 KJHLMCCWBMUSMC-UHFFFAOYSA-N 238.312 1.797 0 40 BDAB Cc1nnc(N(C)[C@@H]2CC[C@H]2O)c2ccccc12 585297283 AERISIWZZUHVAA-CHWSQXEVSA-N 243.310 1.898 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC1CCCC1 2513501 GZOFISGEEDYDIM-DMWPJOQESA-N 249.310 1.568 0 40 BDAB CCc1ccc(S(N)(=O)=O)c(CC)c1 90955 DPLXRPWBUOMGIS-UHFFFAOYSA-N 213.302 1.459 0 40 BDAB CCCCN1C(=O)N[C@@]2(CCSC2)C1=O 40490090 MZTPAXDTFFFGJJ-SNVBAGLBSA-N 228.317 1.214 0 40 BDAB COC[C@H](C)NC(=O)COc1ccccc1F 40456903 QHSXQSAETHDDHZ-VIFPVBQESA-N 241.262 1.356 0 40 BDAB C[C@H](NC(=O)Nc1cccnc1)[C@H]1CCCO1 40497845 WVPXSTJEPRBWNN-GXSJLCMTSA-N 235.287 1.771 0 40 BDAB Cc1ccc(N2CCC(CCC(=O)O)CC2)nn1 50924060 NQZYPZSJHIABEQ-UHFFFAOYSA-N 249.314 1.866 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)[C@H]1C[C@H]1C 32675877 YKHYTEYVLMWHMB-MUWHJKNJSA-N 207.277 1.631 0 40 BDAB Cc1nc(CN[C@H](C)C(=O)O)cs1 21951754 DQBGNVNMHNJJHS-RXMQYKEDSA-N 200.263 1.014 0 40 BDAB in-vitro C[C@@H](COc1ccccc1C(=O)O)CN(C)C 33425020 MYJCMWMZAPMFKY-SNVBAGLBSA-N 237.299 1.961 0 40 BDAB NCCCn1nc2c(c1C(F)(F)F)CCC2 12394773 UOPVKBJKKSRTPF-UHFFFAOYSA-N 233.237 1.739 0 40 BDAB CNCCNC(=O)c1ccc2ncccc2c1 61416419 BSTNAQSAOKVKGP-UHFFFAOYSA-N 229.283 1.184 0 40 BDAB CCOC(=O)N1C(=O)NC(=O)[C@@H]1c1ccccc1 1674519 UUTALBRCEYROHY-VIFPVBQESA-N 248.238 1.436 0 40 BDAB O=C(O)C[C@@H]1Cc2ccccc2[C@@H]1C(=O)O 1709110 UJRYLBLNNWQYOF-GZMMTYOYSA-N 220.224 1.502 0 40 BDAB C1CCC(n2nnnc2CN2CCCC2)CC1 4190381 UXQCDRUAZJAHIT-UHFFFAOYSA-N 235.335 1.774 0 40 BDAB O[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 61707545 LWZSQDGTNWMIBK-MRVPVSSYSA-N 232.205 1.671 0 40 BDAB O=C(O)C1(C(=O)O)C[C@@H]1c1ccccc1 4765674 TYTIFABDVSLOJD-MRVPVSSYSA-N 206.197 1.330 0 40 BDAB COc1ccc([C@@H](N)CC(=O)O)cc1C 4954408 CFXUSSDPPUMXQG-VIFPVBQESA-N 209.245 1.478 0 40 BDAB O=C1CSC2=Nc3ccccc3CCN12 6928830 GIKXBDXTFWTGKD-UHFFFAOYSA-N 218.281 1.806 0 40 BDAB Cc1ccc(/C=C2/SC(=O)N(CO)C2=O)o1 1032262 KSUPMLNHOPBGRG-XBXARRHUSA-N 239.252 1.574 0 40 BDAB COc1ccccc1COC[C@@H]1CCNC1 42771858 RKAOFEAINXJGGY-LLVKDONJSA-N 221.300 1.821 0 40 BDAB O=C(OCCC1CCNCC1)C1CCOCC1 42768815 ZTRKYVJUINNUSY-UHFFFAOYSA-N 241.331 1.346 0 40 BDAB CN(Cc1ccncc1)C(=O)Nc1nncs1 43129886 YHTLAALQMDBZLY-UHFFFAOYSA-N 249.299 1.597 0 40 BDAB O=C(O)c1cccc(CNC(=O)c2ccco2)c1 37716386 UWTZQHGBONSNQM-UHFFFAOYSA-N 245.234 1.908 0 40 BDAB Cc1ncc(C(=O)NCC(C)(C)C)c(C)n1 179863752 KCHQWRGYKRNSTO-UHFFFAOYSA-N 221.304 1.869 0 40 BDAB N[C@H]1CN(C(=O)OCc2ccccc2)CC12CC2 107827721 HQHBNTVXZGJLAI-LBPRGKRZSA-N 246.310 1.746 0 40 BDAB N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O 2560328 MNZLMQYCEWHPPS-REOHCLBHSA-N 239.115 1.529 0 40 BDAB in-vitro CC[C@H](CNC(=O)OC(C)(C)C)C(=O)O 2540503 NEIGWFMADWPGEL-SSDOTTSWSA-N 217.265 1.622 0 40 BDAB biogenic CCCn1nccc1CNCc1cnn(CC)c1 20349893 CLVHTWWIWSLETD-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB O=C(Nc1cccc(F)c1)c1c[nH]ccc1=O 22073321 HVAJAPIPJUPETG-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB COC(=O)c1c(C)[nH]c(C(=O)N(C)OC)c1C 14060750 RAQHUZAZWLSMLZ-UHFFFAOYSA-N 240.259 1.052 0 40 BDAB CCOc1ccc(CN(C)C)cc1C=O 6677887 RFYIHQCJXTXTEV-UHFFFAOYSA-N 207.273 1.959 0 40 BDAB Nc1nc(-c2ncccc2Cl)ns1 67173682 IBAHKYGFMMMYEW-UHFFFAOYSA-N 212.665 1.836 0 40 BDAB in-vitro Cc1nc(-c2ccccn2)[nH]c(=O)c1C 15445933 RVSHHTOLEDONMB-UHFFFAOYSA-N 201.229 1.449 0 40 BDAB in-vitro O=C(N[C@H]1CCCc2occc21)c1cc[nH]n1 69350275 KZJMJFQKWIMYOV-VIFPVBQESA-N 231.255 1.810 0 40 BDAB COc1ccc(CCNC(=N)N[C@H]2C[C@H]2C)cc1 69927204 QZOBASIIJGHBEO-MFKMUULPSA-N 247.342 1.760 0 40 BDAB CC[C@@H]1CC[C@@H](N[C@@H]2CCCNC2=O)C1 70643922 RAFJKSXQFOUAIH-GMTAPVOTSA-N 210.321 1.433 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(N)=O)C1 95883547 JAZMUABLLOLBIG-YUMQZZPRSA-N 228.292 1.165 0 40 BDAB Cc1cc(C)nc(NC(=O)N2CCOCC2)c1 97142907 GFUWLZFCQJRJPP-UHFFFAOYSA-N 235.287 1.563 0 40 BDAB CN(C)C(=N)SCCOC[C@H]1CCCO1 89310346 OOGVQYLYOOUZBH-SECBINFHSA-N 232.349 1.412 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H](N)C2 20286010 WDLJVXLPYIOWOZ-YIZRAAEISA-N 212.293 1.343 0 40 BDAB COC(=O)C12CCCC(C(=O)OC)(C1)C2 39255057 XBJPZUHSXVMNEU-UHFFFAOYSA-N 212.245 1.283 0 40 BDAB CCn1nc(C(=O)NCc2ccco2)cc1N 408717407 ZRFLXEQXFMZELW-UHFFFAOYSA-N 234.259 1.008 0 40 BDAB O=Cc1ccc(N2C(=O)C(=O)c3ccccc32)o1 408550167 AQUNXCUNABGUII-UHFFFAOYSA-N 241.202 1.953 0 40 BDAB Cc1cccc(CNC(=O)c2cnccn2)c1 31108942 BQANOIMFYROIAJ-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB OCCc1cn(-c2ccc(Cl)cc2F)nn1 52221332 ZBSTYAMWCNKXSI-UHFFFAOYSA-N 241.653 1.595 0 40 BDAB O=C1CN(c2ncnc3sccc23)CCCN1 32508986 JXZCVSKAWRMFEJ-UHFFFAOYSA-N 248.311 1.018 0 40 BDAB O=C(CCc1ccccc1)N1CC[C@H]2CNC[C@H]21 36236714 JCDMCJMRLMYTEP-UONOGXRCSA-N 244.338 1.440 0 40 BDAB COc1cc(N)cc(Br)c1N 136310042 ICPJHGIIFZSCON-UHFFFAOYSA-N 217.066 1.622 0 40 BDAB CC(C)C(=O)N1CCC[C@H]1c1cnccn1 72187524 WJGXZIPOJKZEHH-NSHDSACASA-N 219.288 1.796 0 40 BDAB CCCc1noc(CN2CCCC2=O)n1 72329927 HXZYMXUNJLLSDU-UHFFFAOYSA-N 209.249 1.145 0 40 BDAB Nc1nnc(OCc2ccccc2F)[nH]1 225970305 NPIAVWFSOWQHNC-UHFFFAOYSA-N 208.196 1.105 0 40 BDAB Nc1nnc(OCc2cccc(F)c2)[nH]1 225970279 ROXODMUHYDVIIJ-UHFFFAOYSA-N 208.196 1.105 0 40 BDAB COc1ccccc1-c1n[nH]c([C@H](C)N)n1 82510290 AYTGYOATPQRWHS-ZETCQYMHSA-N 218.260 1.500 0 40 BDAB Cc1cc(N)cc(Cl)c1N1CCN(C)CC1 45885960 XZPVJZLBHGPAEX-UHFFFAOYSA-N 239.750 1.982 0 40 BDAB O=C(NCCO)c1ccc2nc(Cl)oc2c1 225975949 QOAGBSMIKAKHGN-UHFFFAOYSA-N 240.646 1.203 0 40 BDAB COc1ccc(OC[C@H](C)NC(=O)C2CC2)cc1 225382362 SDHVWEKVSHTZRY-JTQLQIEISA-N 249.310 1.989 0 40 BDAB c1cn2nc(C3CC3)cc2c(N2CCNCC2)n1 96516388 ZPNVEHULCGWIBX-UHFFFAOYSA-N 243.314 1.016 0 40 BDAB CCOC(=O)N1CCC(C2OCCO2)CC1 98181656 CKALVVHIKMPBRL-UHFFFAOYSA-N 229.276 1.228 0 40 BDAB Cn1ncc2cc(Br)c(N)nc21 96511247 OWWXGHHSFPKJSS-UHFFFAOYSA-N 227.065 1.313 0 40 BDAB C[C@H]1OCCN(C(=O)C2=CCCC2)[C@@H]1C 97228448 IUKBZDUUVIHMRC-NXEZZACHSA-N 209.289 1.733 0 40 BDAB COc1ccc(F)c([C@@H](N)CC(=O)O)c1F 90530364 BSHKMYMOVQVMKR-LURJTMIESA-N 231.198 1.448 0 40 BDAB N[C@H](Cc1ccccc1)CN1CCC[C@@H]1CO 96523470 FBGLDEKTMMVMJS-ZIAGYGMSSA-N 234.343 1.013 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H]2C[C@H]21 257947009 FAHIMIGUGVUDBG-XHNCKOQMSA-N 241.287 1.717 0 40 BDAB COC(=O)Cc1ccc(CC2CCNCC2)cc1 260477601 PCXHWNPMJGBOCY-UHFFFAOYSA-N 247.338 1.944 0 40 BDAB Cc1nc(C)c(CN[C@H]2CCC[C@H]2O)s1 164225287 GTCHSDLYJBDQRJ-VHSXEESVSA-N 226.345 1.763 0 40 BDAB Cn1cnnc1CNc1cnc2ccccc2n1 48400149 WEOLERLKUQKSRV-UHFFFAOYSA-N 240.270 1.370 0 40 BDAB C[C@@H](F)COCC(O)COC[C@@H](C)F 1083808004 RPWSYPHDCPZXPR-HTQZYQBOSA-N 212.236 1.097 0 40 BDAB CC(C)(C)C(=O)NC[C@H](O)c1ccsc1 56906109 SFFHEMXRUMVHBV-VIFPVBQESA-N 227.329 1.944 0 40 BDAB CCC[C@@H](NC(=O)[C@H]1C[C@@H]1C1CC1)C(=O)O 134404855 COYXTDZYVGDKHY-KXUCPTDWSA-N 225.288 1.402 0 40 BDAB CC[C@H](SC)C(=O)Nc1cnccn1 97146140 YSMWCVGIQMYXOY-ZETCQYMHSA-N 211.290 1.557 0 40 BDAB C[C@H](S[C@@H](C)[C@@H](C)O)C(=O)N1CCCC1 79070031 DRXCGADDENVYRK-UTLUCORTSA-N 231.361 1.500 0 40 BDAB CNC(=O)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1 40465808 QOIBZHLMNQQJER-SFYZADRCSA-N 238.253 1.395 0 40 BDAB CC(=O)[C@H](C)n1nc(C2CC2)ccc1=O 585384408 PKKXKMVQVGKPII-ZETCQYMHSA-N 206.245 1.271 0 40 BDAB Nc1cccc(N2CCC[C@@H](CO)C2)c1 36226936 IMMRNSBJLKGWND-SNVBAGLBSA-N 206.289 1.478 0 40 BDAB O=C(NCc1cccnc1)C(F)(F)F 13208169 BSZYRNLKPBAKEX-UHFFFAOYSA-N 204.151 1.260 0 40 BDAB Cc1cn[nH]c1[C@@H]1CCCN(Cc2cnc[nH]2)C1 205682448 JQIPIFNWRXFEID-LLVKDONJSA-N 245.330 1.821 0 40 BDAB NC[C@H](c1cccc(O)c1)N1CCCC1 32021204 NKWGAFYJJLFWOL-GFCCVEGCSA-N 206.289 1.488 0 40 BDAB in-vitro CC1=CCC[C@H](C)[C@@H]1CN[C@@]1(CO)CCOC1 225516132 OEKJLNAVXDTSLS-BFHYXJOUSA-N 239.359 1.720 0 40 BDAB O=C(COc1ccc(Cl)cc1)N1CCC1 12919788 YEFPMALGKFHLBJ-UHFFFAOYSA-N 225.675 1.951 0 40 BDAB NCCc1nc2cc(Br)ccc2[nH]1 37441125 HAICBBFJUJMJOI-UHFFFAOYSA-N 240.104 1.827 0 40 BDAB Cc1cc(NS(=O)(=O)c2cccs2)no1 212587 WJNBUNQVPIMIBV-UHFFFAOYSA-N 244.297 1.845 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1cn2ccccc2n1 22024426 QUCXOKHKJLGQAV-ONGXEEELSA-N 229.283 1.607 0 40 BDAB CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)[C@@H]1CCOC1 1565550345 ZRVOZSZRXMACGY-KXNHARMFSA-N 239.315 1.049 0 40 BDAB CNC(=O)c1cc(OC)ccc1Br 85134 YVOLDMLGHDJVEC-UHFFFAOYSA-N 244.088 1.817 0 40 BDAB O=C(C[C@H]1C=CCC1)N1CCC(O)CC1 32819091 IDSALLIAQYWQAA-JTQLQIEISA-N 209.289 1.326 0 40 BDAB CCOC(=O)C1=NNC[C@@H]1c1cccs1 480767 YEMRBDFRKCMDLR-SSDOTTSWSA-N 224.285 1.354 0 40 BDAB O=C(O)[C@H]1CCCCN1c1nccs1 19255933 DDJJGPGHEHBBFI-SSDOTTSWSA-N 212.274 1.587 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCc1ccccc1 8941124 GQJXOZXHKIWEBE-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB CC1CCN(C(=O)CS[C@@H](C)[C@@H](C)O)CC1 79072937 CHYWIIZHXRUIMI-MNOVXSKESA-N 245.388 1.747 0 40 BDAB c1ccc2c(c1)Cc1cn3ncnc3nc1-2 1652316 JBYWTBOJCPOMNJ-UHFFFAOYSA-N 208.224 1.696 0 40 BDAB CCOC(=O)[C@H]1CSC[C@@H]1C(=O)OCC 1711191 SCWSISMRMLBIJF-YUMQZZPRSA-N 232.301 1.092 0 40 BDAB COC(=O)C(Cl)(Cl)Br 2569746 VCMGKXLUCUYXBM-UHFFFAOYSA-N 221.865 1.686 0 40 BDAB CCn1cc(Cl)c(C(=O)N2CCOCC2)n1 2763696 XYWNOIPICTYHSB-UHFFFAOYSA-N 243.694 1.029 0 40 BDAB O=P(O)(O)OCC(Cl)(Cl)Cl 3831574 YYQRGCZGSFRBAM-UHFFFAOYSA-N 229.383 1.466 0 40 BDAB in-man O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12 4098810 CUANCTHYEDWUMU-KBPBESRZSA-N 244.338 1.582 0 40 BDAB biogenic,in-vitro C[C@@H](NC(=O)[C@H]1CCCO1)c1ccccn1 12539657 YDOXJWIENLAHLQ-MWLCHTKSSA-N 220.272 1.438 0 40 BDAB COc1cccc([C@@H]2CNCCCN2)c1 22015864 VRYOISCBTBWRJF-LBPRGKRZSA-N 206.289 1.319 0 40 BDAB CCCNC(=O)CCc1c(C)nn(C)c1C 54189495 ZQVOGUNECKXQFV-UHFFFAOYSA-N 223.320 1.496 0 40 BDAB O=C(O)[C@@](O)(c1ccccc1)C(F)(F)F 26509202 XXYXYHGJDXFJPH-QMMMGPOBSA-N 220.146 1.521 0 40 BDAB CC(C)NC(=O)N1CCCC[C@H]1CCO 37895871 CSEJAYARPAIJPV-JTQLQIEISA-N 214.309 1.341 0 40 BDAB CS[C@H](C)C(=O)N[C@H](C)[C@H]1CCCO1 48111138 QXVNOBLUGBXKHG-IWSPIJDZSA-N 217.334 1.422 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)[C@@H](C)S(C)(=O)=O)C1 48189205 JCQWAGIGOSCBKX-OPRDCNLKSA-N 247.360 1.114 0 40 BDAB C[C@@H](NC(=O)NCc1ccco1)[C@@H]1CCCO1 44917356 NJHSKUIKHCNKRL-KOLCDFICSA-N 238.287 1.646 0 40 BDAB CNC(=O)N1C[C@H]2CC[C@](C)(C1)OC2(C)C 104232057 VVTKWIGEYMKJLX-BXKDBHETSA-N 226.320 1.605 0 40 BDAB C[C@@H]1CCc2c(nn(CC3CC3)c2O)N1 110757634 KOJPGWRBNRTXIN-SSDOTTSWSA-N 207.277 1.745 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2O 67176155 HDPGSWMTDGGUEB-XHNCKOQMSA-N 213.277 1.377 0 40 BDAB CC[C@@H]1CCCCN1C(=O)CN1CCCC1 48313916 WDSICBLAYBAFJW-GFCCVEGCSA-N 224.348 1.873 0 40 BDAB C=Cn1nnc(NC(=O)/C=C/c2ccccc2)n1 10119633 MCQQQHVRUYVTMM-CMDGGOBGSA-N 241.254 1.426 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1cccc(C)c1 59442554 DJBVZBCKZBTHDC-PWSUYJOCSA-N 206.241 1.782 0 40 BDAB O=C(O)CCc1cc2cc(F)ccc2[nH]c1=O 11981958 RQJFLSUHJJHTTL-UHFFFAOYSA-N 235.214 1.684 0 40 BDAB CCOCCCC(=O)N1CCN(C)[C@@H](C)[C@@H]1C 95458098 JKGLJGFKJNTKNN-RYUDHWBXSA-N 242.363 1.354 0 40 BDAB Nc1nnc([C@@H]2COc3ccccc3O2)o1 19395901 RCXFDMQIMKOVCS-QMMMGPOBSA-N 219.200 1.164 0 40 BDAB in-vitro Cc1cc(C(=O)NCCc2cccnc2)[nH]n1 48621952 QSIBLJAECBGNSZ-UHFFFAOYSA-N 230.271 1.086 0 40 BDAB Cc1c(Br)cncc1C(=O)O 3881108 RLENEIYXKWSGEX-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB in-vitro O=C(O)CCCNC(=O)[C@@H]1CC=CCC1 19517971 NRBQTIYXSTVFTD-SECBINFHSA-N 211.261 1.324 0 40 BDAB in-vitro COC(=O)c1ccc(N2CCN[C@@H](C)C2)cc1 39952493 NHABNVYVQXLSEG-JTQLQIEISA-N 234.299 1.271 0 40 BDAB in-vitro CCSc1ncc(CNCCN(C)C)cn1 62718350 MXWMSGFMCXVUHE-UHFFFAOYSA-N 240.376 1.240 0 40 BDAB Cc1cccc([C@@H]2N[C@@H](C(=O)O)CS2)n1 96170783 NWULAZSWWCOTGJ-RKDXNWHRSA-N 224.285 1.178 0 40 BDAB CCN(CCNC(=O)NC1CCCC1)C1CC1 65626534 KZWKFTKLUYHZFS-UHFFFAOYSA-N 239.363 1.713 0 40 BDAB O=c1cc(CO)oc2cc3occc3c(O)c12 14615097 JSTOHOJGIQJEGF-UHFFFAOYSA-N 232.191 1.737 0 40 BDAB biogenic COc1ccc2nc3[nH]nc(N)c3cc2c1 4770666 XYBJZZAKAVVXDR-UHFFFAOYSA-N 214.228 1.702 0 40 BDAB in-vitro COC(=O)CCNC(=O)c1ccc(Cl)cc1 6784454 IJLSQFNJZFJCTG-UHFFFAOYSA-N 241.674 1.633 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)c1cnsn1 5770973 RZQXBQOHULWETF-UHFFFAOYSA-N 249.251 1.519 0 40 BDAB Cc1n[nH]cc1CN1CCO[C@@H](c2ccco2)C1 93841872 LHQWGZAGWKNBOW-CYBMUJFWSA-N 247.298 1.885 0 40 BDAB CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1 5821894 YFIMUDXPJZVJJO-UWVGGRQHSA-N 214.261 1.383 0 40 BDAB biogenic,in-vitro Cc1ccc(NNC2=C(N)N=NC2=O)cc1C 5884729 YQAFXPIZXZMJCY-UHFFFAOYSA-N 231.259 1.340 0 40 BDAB O=c1nc(Nc2ccc(F)c(F)c2)cn[nH]1 96341520 ACWBPZDQOZFGDC-UHFFFAOYSA-N 224.170 1.187 0 40 BDAB Cc1nnc(CN2CCC[C@@H]2c2cnn(C)c2)o1 71797299 YVLYKVZCLZPUKV-LLVKDONJSA-N 247.302 1.449 0 40 BDAB Cc1nnsc1C(=O)NCc1ccccc1 7943273 MFVXLJUTMZBVGI-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB CCCNC(=O)N1CCC[C@H](C2OCCO2)C1 69292865 JUIGYGFILZZGNH-JTQLQIEISA-N 242.319 1.191 0 40 BDAB CCC[C@H](C)CC(=O)OCCNC(=O)NCC 71898394 KVWMXDZNRPLNAK-JTQLQIEISA-N 244.335 1.675 0 40 BDAB CCN(CC(=O)O)C(=O)[C@H]1COc2ccccc21 70390834 GHGZWALOQNKEQD-JTQLQIEISA-N 249.266 1.096 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1C(=O)O)c1ccccc1 70522712 ZLMNTMFXXCAMFO-GHMZBOCLSA-N 233.267 1.670 0 40 BDAB O=C(NCc1nccs1)c1cc(C2CC2)[nH]n1 72271197 RJGDQAPJHRJZON-UHFFFAOYSA-N 248.311 1.674 0 40 BDAB Cc1ccnn1CC(=O)NCCc1ccccc1 28577109 ZNVYPFMRNXPXIF-UHFFFAOYSA-N 243.310 1.550 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1ccc(Cl)cc1 62712952 KQTBOFSBIPCKRX-WCBMZHEXSA-N 211.648 1.609 0 40 BDAB CCn1nc(C(=O)Nc2cccc(F)c2)cc1N 408715409 BDMFWWQQADDLLV-UHFFFAOYSA-N 248.261 1.877 0 40 BDAB COC(=O)[C@@H](O)[C@@H]1CC[C@H](C)C1(C)C 72207054 MRGRBKDXSNVYGY-CIUDSAMLSA-N 200.278 1.593 0 40 BDAB CCC[C@@H]1CCCCN1C(=O)CS(C)(=O)=O 408196650 BFSZWDAMVXSZMZ-SNVBAGLBSA-N 247.360 1.212 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCC1CC1 32754734 IMEYPTNIPYMBIX-UHFFFAOYSA-N 207.277 1.177 0 40 BDAB CC(C)N(CCO)Cc1cnc(Cl)s1 79421960 DORUUVIHVDAZRJ-UHFFFAOYSA-N 234.752 1.999 0 40 BDAB CC(C)N(C)C[C@@H]1CCCN(CC(=O)O)C1 79419749 BWKSUZHXOCUDIW-NSHDSACASA-N 228.336 1.123 0 40 BDAB CC[C@H](c1ccccc1)N(C)C(=O)CN 79421167 LMHWPXZDSIUHDR-LLVKDONJSA-N 206.289 1.555 0 40 BDAB COCCNc1cc(C2CCN(C)CC2)ccn1 72386650 CSKHEBCNKSBXPV-UHFFFAOYSA-N 249.358 1.949 0 40 BDAB Cc1nn(C)c(C)c1CN1C[C@@H](C)[C@H]1C 521394286 ZQMMMENRIXSWFQ-PSASIEDQSA-N 207.321 1.877 0 40 BDAB Cc1ccc([C@H]2OCCO[C@H]2C(=O)O)cc1 217699865 KKAXGXBSBADJOU-GHMZBOCLSA-N 222.240 1.536 0 40 BDAB CC1=C2C(=O)Oc3ccccc3[C@@H]2NC(=O)N1 33732204 FRGKPQZHFZTLHA-JTQLQIEISA-N 230.223 1.234 0 40 BDAB CN1CCC(C(=O)NCc2ccccn2)CC1 74707336 MBMPCCKHWLKGDY-UHFFFAOYSA-N 233.315 1.040 0 40 BDAB CN(c1ccc(Cl)cn1)S(C)(=O)=O 78643787 STRFLRVDHWZLCA-UHFFFAOYSA-N 220.681 1.131 0 40 BDAB CC(C)(C)[C@H](O)CCNC(=O)c1ccncc1 72243056 FOIUDYHJERJECW-LLVKDONJSA-N 236.315 1.609 0 40 BDAB CCCC(=O)N1CCC(C(=O)NCC)CC1 41262732 HIBWJUAXOZZSNZ-UHFFFAOYSA-N 226.320 1.161 0 40 BDAB C[C@H]1CCCN(CCCNC(=O)C2CC2)C1 46959890 QSVFFOOYCNDUJD-NSHDSACASA-N 224.348 1.635 0 40 BDAB CC(C)c1noc(CN2C[C@H](C)OC[C@H]2C)n1 45786132 SYECEGCJVXSSBB-ZJUUUORDSA-N 239.319 1.802 0 40 BDAB CC(C)S(=O)(=O)c1ccc(C=O)cc1 40542993 ZHCJRFHNXTWYKY-UHFFFAOYSA-N 212.270 1.681 0 40 BDAB Cc1cccnc1NC(=O)CSCCO 6969415 IZJWZAVLWGAZQC-UHFFFAOYSA-N 226.301 1.054 0 40 BDAB Cn1nc(-c2ccccc2)c(CC(=O)O)c1N 96524420 LNUBFLUFOLHBSR-UHFFFAOYSA-N 231.255 1.296 0 40 BDAB O=S(=O)(C[C@@H]1CCCCN1)c1ccccc1 95908567 NTPRADMDCMTGRQ-NSHDSACASA-N 239.340 1.602 0 40 BDAB CCCNC(=O)c1cc2c(cc1N)OCCO2 96298945 HZINZFDWYPNYMU-UHFFFAOYSA-N 236.271 1.180 0 40 BDAB Nc1n[nH]c2c1CCN(Cc1ccccc1)C2 96029593 KBXMKQKGUGKZRA-UHFFFAOYSA-N 228.299 1.550 0 40 BDAB CC[C@@H]1CCCCN1c1nn(C)cc1N 95836675 VWMFOUHFUGWCAV-SECBINFHSA-N 208.309 1.771 0 40 BDAB CO[C@H]1[C@@H](C(=O)O)[C@@]1(C)c1ccccc1 96509556 GSNJTUNVLFGDFW-JBLDHEPKSA-N 206.241 1.674 0 40 BDAB CC(C)OC(=O)c1cccnc1N[C@H](C)CO 97379684 CVRUZDXDJIOHAO-SECBINFHSA-N 238.287 1.440 0 40 BDAB C[C@@H]1C(=O)NC[C@H]2CN(Cc3ccco3)C[C@H]21 96066493 IFQRIBJSXWFCSE-NHCYSSNCSA-N 234.299 1.094 0 40 BDAB N[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@H]12 242538742 JDVVYQROBUQBAO-LXGUWJNJSA-N 209.211 1.691 0 40 BDAB CCOC(=O)c1ccc(C(C)C)nc1N 257197719 HGSADEUCVBPOGY-UHFFFAOYSA-N 208.261 1.964 0 40 BDAB CCCn1cc(CNCc2cnn(C)c2)c(C)n1 256050912 GZCOUOXYQYPXIA-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB Cc1cc(N2CCOC[C@@H]2c2ccn[nH]2)ncn1 257238944 HNFFHHYCAQPQAP-LLVKDONJSA-N 245.286 1.086 0 40 BDAB Cc1nn(C(F)F)cc1NCc1cnn(C)c1 256049635 ASMCFFXXPQJBHF-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB CNc1nn(-c2cccc(C)c2C)nc1C(=O)O 256048732 VUEXMKDXNRVSGD-UHFFFAOYSA-N 246.270 1.624 0 40 BDAB COC(=O)[C@H]1COc2cccc3[nH]cc(c23)C1 352067584 JPXSGKYRCUCABW-SECBINFHSA-N 231.251 1.892 0 40 BDAB NN1CCc2ccc(Br)cc2C1=O 606241705 HWDXUAOMBIFXGL-UHFFFAOYSA-N 241.088 1.321 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C=C(N)C[C@H]2C1 265540564 FQNLIKBCVNXITL-IUCAKERBSA-N 224.304 1.716 0 40 BDAB COc1cccc(C(=O)/C=C\C(=O)O)c1 95727094 JIRQFDQIMVEFQI-WAYWQWQTSA-N 206.197 1.519 0 40 BDAB CC(C)CCN(CCC(C)C)CC(N)=O 1644051 KGRLMVSXSWYAJE-UHFFFAOYSA-N 214.353 1.866 0 40 BDAB O=C(Nc1cncnc1)C1(C2CC2)CC1 889989359 AXYUCRILBIORKL-UHFFFAOYSA-N 203.245 1.605 0 40 BDAB CC(C)n1nccc1NC(=O)c1ccc(O)nn1 48303311 SQRMRTWMWNCZBI-UHFFFAOYSA-N 247.258 1.212 0 40 BDAB Cc1ccc(C)c(C[S@](=O)CC(=O)O)c1 49258546 KASXMSVCDRAKQK-OAHLLOKOSA-N 226.297 1.637 0 40 BDAB COC(=O)c1cc(-c2ccncc2)n(C)n1 51330798 VOFXLOIOMPOAFM-UHFFFAOYSA-N 217.228 1.269 0 40 BDAB COC[C@H](C)NC(=O)CC[C@@H]1CCCO1 58311843 VFNILZLSSNOXDX-UWVGGRQHSA-N 215.293 1.097 0 40 BDAB C[C@](O)(CNC(=O)[C@@H]1CC=CCC1)C1CC1 75170322 VVSHNZCLNMWVED-MFKMUULPSA-N 223.316 1.620 0 40 BDAB Cc1cc(C(=O)NCC[C@H](O)C2CC2)c(C)o1 77107492 IYCUIHFCOKVOOF-LBPRGKRZSA-N 237.299 1.787 0 40 BDAB O[C@@H](C[C@H]1COCCN1)c1ccccc1 78210666 OTPGHSWEBWKQDP-RYUDHWBXSA-N 207.273 1.099 0 40 BDAB in-vitro Cn1nnnc1SC[C@@H]1Cc2ccccc2O1 84307093 OPVJKZOQNUXNKH-VIFPVBQESA-N 248.311 1.306 0 40 BDAB CNC(=O)NC(=O)CN1C[C@@H](C)c2ccccc21 71956257 PAZRVSIIPAEYSE-SECBINFHSA-N 247.298 1.066 0 40 BDAB CCOc1ccccc1CN1CCOCC1 102667995 RSOGKHFESBXYCP-UHFFFAOYSA-N 221.300 1.918 0 40 BDAB CN(C)S(=O)(=O)Nc1ccc(Cl)cc1 5718118 KDRCAWRLJXSNGE-UHFFFAOYSA-N 234.708 1.558 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)N1CCc2cc(C(=O)O)ccc21 13448998 VHWQJLNKTOVFNF-GZMMTYOYSA-N 245.278 1.930 0 40 BDAB COc1cccnc1N1CCC(N)CC1 14807526 JVNBISZXVWTYML-UHFFFAOYSA-N 207.277 1.018 0 40 BDAB CCN(CC)CCCNCCN(CC)CC 19364755 DWNXRNUXWPHOBJ-UHFFFAOYSA-N 229.412 1.650 0 40 BDAB OCC[C@@H]1CCCCN1Cc1ncc[nH]1 19403653 QKZSJJWMHLQTBA-JTQLQIEISA-N 209.293 1.147 0 40 BDAB Cc1cc(C)cc(-n2nnc(C(=O)O)c2C)c1 15828680 LHEVSDDYNAFXNS-UHFFFAOYSA-N 231.255 1.891 0 40 BDAB in-vitro COc1cccc2c1CCc1c[nH]c(=N)nc1-2 1857793531 GZCZNFRHCASJDQ-UHFFFAOYSA-N 227.267 1.663 0 40 BDAB CN1CCCC[C@@H]1COc1cnccn1 585654436 HXPXYPRWXFMLKP-SNVBAGLBSA-N 207.277 1.340 0 40 BDAB Cc1cccc(C(=O)N2CCO[C@H](CN)C2)c1C 41161801 MCEPJQVTXBSGCX-GFCCVEGCSA-N 248.326 1.103 0 40 BDAB CC1(C)OC(=O)N(C[C@H]2CCCO2)[C@]1(C)O 32607 JONCYJRESMMGOE-LDYMZIIASA-N 229.276 1.105 0 40 BDAB COc1ncnc2c1cnn2-c1ccccc1 133952 LTPDEZYLENJCPU-UHFFFAOYSA-N 226.239 1.824 0 40 BDAB O=C(NC1CC1)c1cc2ccccc2oc1=O 166969 IRAWWZLPCHXQRX-UHFFFAOYSA-N 229.235 1.685 0 40 BDAB Nc1ccc(Cc2ccc(N)c(N)c2)cc1N 236206 ILPWTQGYOZFLBN-UHFFFAOYSA-N 228.299 1.606 0 40 BDAB COC(=O)[C@@H](N)c1ccc(F)cc1F 37459779 CGRHYXPEKOXTLE-QMMMGPOBSA-N 201.172 1.138 0 40 BDAB in-vitro CC(C)(C)CC(=O)NCCNC(=O)C1CC1 41979323 GRECZROWAPKVFR-UHFFFAOYSA-N 226.320 1.065 0 40 BDAB N=C(N)c1ccccc1I 1439376 JJDNHLNXBCLOOV-UHFFFAOYSA-N 246.051 1.575 0 40 BDAB O=P(c1ccc(Cl)cc1)(N1CC1)N1CC1 1672649 BXOYGCKVUUPNOD-UHFFFAOYSA-N 242.646 1.790 0 40 BDAB COC(=O)c1cccc2c3c([nH]c12)CCNC3 12481109 VNHMHKRFKYAGSJ-UHFFFAOYSA-N 230.267 1.600 0 40 BDAB in-vitro CC(C)CC[C@@H](C)NC1CS(=O)(=O)C1 393684968 VEPBSNNKBVYHJL-SECBINFHSA-N 219.350 1.198 0 40 BDAB O=C(NN1CCCCC1)c1ccncc1 998903 TVPDVOBGSRDVRK-UHFFFAOYSA-N 205.261 1.212 0 40 BDAB CCC1(C(=O)N2CCC(N)CC2)CCCC1 87315278 NDNPWJSORQNPDJ-UHFFFAOYSA-N 224.348 1.907 0 40 BDAB CCN(CC)CCNCc1cnn(CC)c1 50539413 WUHSXHFSSXHIGA-UHFFFAOYSA-N 224.352 1.334 0 40 BDAB Cc1ccoc1C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 97009346 NFWGEIBAUICEQY-RKDXNWHRSA-N 237.255 1.571 0 40 BDAB CC(C)[C@H](C(=O)Nc1cccnc1)N(C)C 106424694 FSUSGZALVGSPOD-LLVKDONJSA-N 221.304 1.606 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](C(Cl)(Cl)Cl)O1 1593204 GOVVZEAQWXZNCC-OKKQSCSOSA-N 247.461 1.373 0 40 BDAB CCCc1noc([C@@H](C)N2CCO[C@H](C)C2)n1 44586497 XEDWGQLNAMPTRL-NXEZZACHSA-N 239.319 1.804 0 40 BDAB CCOCCN1CC(n2nc(C)cc2C)C1 72268868 AQMVYARQHBNXMU-UHFFFAOYSA-N 223.320 1.393 0 40 BDAB COC(=O)C(C)(C)NC(=O)c1ccoc1C 36396781 HWOLJHYOZSSLGH-UHFFFAOYSA-N 225.244 1.269 0 40 BDAB Cc1ccc(F)cc1NC(=O)CCn1cncn1 10816679 CQGKEPIWRKUFPO-UHFFFAOYSA-N 248.261 1.754 0 40 BDAB Cn1cnnc1NC(=O)[C@H]1CC=CCC1 97143501 NEHQVMWLFNGJAY-QMMMGPOBSA-N 206.249 1.110 0 40 BDAB COCCCn1cc(NC(=O)C(C)(C)C)cn1 97114872 HBUZBABLNKTMIR-UHFFFAOYSA-N 239.319 1.904 0 40 BDAB COc1cnc(N)cc1Br 306692683 QCMJMGJMLVVJRL-UHFFFAOYSA-N 203.039 1.435 0 40 BDAB O=C(O)[C@H]1C[C@@H](O)c2cc(F)ccc2O1 26439063 KXOVSLMYWYSTAR-VXNVDRBHSA-N 212.176 1.095 0 40 BDAB NC(=O)c1ccc(NC(=O)C2CCC2)cc1 3609975 SCPCMZOIYQTWBI-UHFFFAOYSA-N 218.256 1.524 0 40 BDAB c1ccc(OCCNC2=NCCCN2)cc1 65503221 FWLWZPWDBSQEDY-UHFFFAOYSA-N 219.288 1.004 0 40 BDAB Cc1nc(NC(=O)c2cnn(CC(C)C)c2)n[nH]1 96006004 LKCZQUQYTGMTIH-UHFFFAOYSA-N 248.290 1.218 0 40 BDAB CC[C@H](C)C(=O)N[C@@]1(C(=O)OC)CCSC1 95444097 JMPFGYHPOJUCDQ-KWQFWETISA-N 245.344 1.197 0 40 BDAB CN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1cccs1 68576335 QKMBIOAOPNQEAH-GMSGAONNSA-N 239.296 1.742 0 40 BDAB in-vitro CCCCNC(=O)N[C@H]1CCCC[C@H]1CO 81468611 ZXOVYDUWRZQURM-QWRGUYRKSA-N 228.336 1.637 0 40 BDAB Cc1ccoc1C(=O)N1CCC[C@@H](C)[C@H]1CN 70175885 FCOSDWYCFIZSTA-MWLCHTKSSA-N 236.315 1.787 0 40 BDAB C[C@@H](O)[C@@H]1CCCCN1C(=O)c1ccc[nH]1 82277559 IIUDEPFUIBPOMH-KOLCDFICSA-N 222.288 1.390 0 40 BDAB CC(=O)NCCNC(=O)Nc1ccc(C)cc1 18180010 XSIXMZOWWBBSNO-UHFFFAOYSA-N 235.287 1.253 0 40 BDAB COC(=O)[C@@H](N)Cc1cnc2ccccc2c1 95640281 UEPLCVYPDMQVHL-NSHDSACASA-N 230.267 1.278 0 40 BDAB CC(C)(C)C(=O)Cn1nnnc1C1CCCC1 95953120 ZRCWCAAHHDUHHB-UHFFFAOYSA-N 236.319 1.946 0 40 BDAB O=C(C[C@@H]1CCCCO1)Nc1ccccn1 74640940 RAMQJOCZHMEHPT-JTQLQIEISA-N 220.272 1.979 0 40 BDAB CN(C)c1ccc([C@@H]2C[C@@]2(N)C(=O)O)cc1 62712795 LCNJMASTCXGUJM-JQWIXIFHSA-N 220.272 1.022 0 40 BDAB CCOC(=O)C1=C(OCC)NCC[C@H]1C 39099962 KGMKWBDRHAIGOC-MRVPVSSYSA-N 213.277 1.427 0 40 BDAB O=C(C[C@@H]1CCCCN1)N1CCCCC1 20597501 GSOGXYPXTCZJKD-NSHDSACASA-N 210.321 1.531 0 40 BDAB Cc1cc(C)nc(Nc2cccc(C(N)=O)c2)n1 170564671 RBDYFVCUOYGZHE-UHFFFAOYSA-N 242.282 1.936 0 40 BDAB Fc1ccccc1OCc1nc(S)n[nH]1 408551826 JCZSHIWCNHYBDF-UHFFFAOYSA-N 225.248 1.812 0 40 BDAB CCc1nc(CN2CCO[C@H](C)C2)cs1 42643110 KIAYKGOPFOQAHH-SECBINFHSA-N 226.345 1.926 0 40 BDAB O=C(O)Cc1cccc(CN2CCOCC2)c1 211633435 BHEYVUYRJWIWES-UHFFFAOYSA-N 235.283 1.146 0 40 BDAB C[C@H](N)C(=O)N(C)[C@H](C)c1ccc(F)cc1 37802966 JYCDSWHICBANAY-DTWKUNHWSA-N 224.279 1.692 0 40 BDAB CC(C)N(C)C[C@H]1CCCCN1CCN 79419016 NDTDLOBXIYRUBZ-GFCCVEGCSA-N 213.369 1.140 0 40 BDAB C[C@@H](Sc1nnc(C2CC2)s1)C(N)=O 74794802 MLLGINCRHVKDQZ-SCSAIBSYSA-N 229.330 1.381 0 40 BDAB CCc1nnc(NC(=O)[C@@H](N)C(C)C)s1 218821300 OYYXBFJDBGRJFO-ZETCQYMHSA-N 228.321 1.022 0 40 BDAB CC[C@](C)(NC[C@@H]1CCCO1)C(=O)OC 30769411 ODBGTFLZFHGRPX-ONGXEEELSA-N 215.293 1.097 0 40 BDAB CCOC(=O)C(=O)c1ccc(F)c(OC)c1 43504479 BSDGFHNCJOUKIO-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB CC(=O)N1CCC[C@H]1c1nc(C(=O)O)cs1 83368253 FIBQNLLGCAUPSX-QMMMGPOBSA-N 240.284 1.525 0 40 BDAB Cc1nn(-c2ncccc2Cl)nc1C(=O)O 89261677 OPLIJJNGFZONTO-UHFFFAOYSA-N 238.634 1.322 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1ccc2c(c1)CC(=O)N2 89920502 HABQUOUCNKBWBN-LDYMZIIASA-N 244.294 1.453 0 40 BDAB CNC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1 42646553 CCRYPKQCVQJTFK-UHFFFAOYSA-N 234.299 1.669 0 40 BDAB CC(C)(O)Cn1nnnc1-c1ccccc1F 225709274 NPNUCJMPDQOUSD-UHFFFAOYSA-N 236.250 1.250 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@H]1CCCCCN1 80992942 MGYVWEJCZQKKAB-VXGBXAGGSA-N 224.348 1.920 0 40 BDAB COC(=O)Cc1cc(=O)[nH]c(-c2ccccc2)n1 44845886 BZKZDDICEOPWBX-UHFFFAOYSA-N 244.250 1.152 0 40 BDAB CCOc1ccc(CCN2CCNCC2)cc1 41264218 RITFTYBXLVLUDA-UHFFFAOYSA-N 234.343 1.533 0 40 BDAB CCN(CC1CNC1)C(=O)OC(C)(C)C 199726683 CJSMMWNLSKFGJL-UHFFFAOYSA-N 214.309 1.463 0 40 BDAB COC(=O)[C@H]1CCCN1c1ccccc1N 199539203 BHWHIJMLKQNHPK-LLVKDONJSA-N 220.272 1.411 0 40 BDAB COC(=O)Cc1n[nH]c2ccc(OC)cc12 89195885 QFABFUMUMHBGQV-UHFFFAOYSA-N 220.228 1.287 0 40 BDAB CN(CCO)Cc1c(F)cccc1Cl 49633345 FVXMORHPTJMSAR-UHFFFAOYSA-N 217.671 1.903 0 40 BDAB COCCN(C)[C@@H](CN)c1ccc(Cl)cc1 41287761 WKUQBDDWCPGCDB-LBPRGKRZSA-N 242.750 1.918 0 40 BDAB CC[C@@H](N)CN(C)c1cnnc2ccccc12 95097474 CROBULOUGXKZIL-SNVBAGLBSA-N 230.315 1.803 0 40 BDAB N[C@@H]1CCCc2n[nH]c(-c3ccncc3)c21 96511235 WHRIHWRDWGFZGW-SECBINFHSA-N 214.272 1.808 0 40 BDAB N[C@H]1CCCN(c2cc3c(nn2)CCCCC3)C1 96516141 WJWFXXDZUSLNAQ-LBPRGKRZSA-N 246.358 1.673 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCOC[C@@H]1c1cccn1C 97379427 XSEAOZZFMPCUDI-NQBHXWOUSA-N 248.326 1.581 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1nccc2ccccc12 335507830 UYUHXHVWDGYSFD-VXGBXAGGSA-N 242.278 1.488 0 40 BDAB CC[C@H](CO)NCc1cccc(C)c1OC 95094801 RYXROMRZKWYKOC-GFCCVEGCSA-N 223.316 1.864 0 40 BDAB CCOC(=O)C1(C(=O)OCC)CC(F)(F)C1 90463415 JIIDZBJVMIDZAO-UHFFFAOYSA-N 236.214 1.528 0 40 BDAB O=c1onc(-c2ncccn2)n1[C@H]1C=CCCC1 96404891 VUQPYKPGPWUAPG-VIFPVBQESA-N 244.254 1.575 0 40 BDAB COC[C@@H](NC(=O)NC1(C)CCC1)C(C)C 95974498 HZULKLJLTKBLTF-SNVBAGLBSA-N 228.336 1.899 0 40 BDAB Brc1noc(-c2ccncc2)n1 95098322 RDFHAMGWOLOILE-UHFFFAOYSA-N 226.033 1.894 0 40 BDAB N[C@@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 95882041 DKKLHJPVCAKOMY-SNVBAGLBSA-N 232.262 1.358 0 40 BDAB Cc1csc(NC(=O)c2cc(O)ncn2)n1 252549243 QYDFQZBYOANILA-UHFFFAOYSA-N 236.256 1.199 0 40 BDAB CO[C@H](CNS(C)(=O)=O)c1ccc(C)s1 96385922 MXUGSNJAKIQUCL-MRVPVSSYSA-N 249.357 1.293 0 40 BDAB Cn1ncnc1N1Cc2cccc(F)c2C1 653466015 VJOFBGKHXLHAFQ-UHFFFAOYSA-N 218.235 1.474 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)c1ncc(CO)[nH]1 675047665 YAOBVLBXJIAXTM-SSDOTTSWSA-N 241.291 1.488 0 40 BDAB CN(C(=O)[C@]1(C)CCOC1)c1ccon1 892454331 RWLYTSYBJSKGRI-SNVBAGLBSA-N 210.233 1.064 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H]1CCCc2c1cnn2C 36837908 USOCTIWJMNFRLF-MWLCHTKSSA-N 235.331 1.960 0 40 BDAB CC(C)(C)C[C@H](CO)NCc1ncc[nH]1 121363374 YUFCFLYKTADWHW-SECBINFHSA-N 211.309 1.296 0 40 BDAB FC(F)n1ccnc1CN1CCCC1 73600092 STBSSWMOVAUFMN-UHFFFAOYSA-N 201.220 1.874 0 40 BDAB Cc1cccc(C(=O)NC[C@@H]2CCC[C@H]2O)c1 75877596 YEFDPVMQNGASMV-QWHCGFSZSA-N 233.311 1.886 0 40 BDAB Nc1c(-c2ccccn2)nsc1C(=O)O 84005550 HTHZPQQGKMOQSG-UHFFFAOYSA-N 221.241 1.486 0 40 BDAB Cn1cccc1C(=O)OC[C@H]1COC(C)(C)O1 97032129 WSXQRPFKNJDAAZ-VIFPVBQESA-N 239.271 1.333 0 40 BDAB Cc1ncsc1C(=O)N[C@H](C)[C@H]1CCCO1 40533944 SMGSZXXPBATJLV-VXNVDRBHSA-N 240.328 1.749 0 40 BDAB O=c1cccnn1CCc1ccc(F)c(F)c1 195417942 CWRBCLWRUXTVAH-UHFFFAOYSA-N 236.221 1.764 0 40 BDAB Cc1ncccc1CN(C)Cc1nccn1C 97377024 ZEJTVQUMZRCXCG-UHFFFAOYSA-N 230.315 1.756 0 40 BDAB CCOC(=O)/C=C(\C)CC(=O)OCC 2036715 ZKOYUECOZRNJDN-SOFGYWHQSA-N 200.234 1.449 0 40 BDAB CNC(=O)Nc1ccc(OC)cc1OC 1739837 LPAJKDLBKVEZNH-UHFFFAOYSA-N 210.233 1.455 0 40 BDAB CCC[C@@H]1CC=CCC12C(=O)NC(=O)NC2=O 5014692 UAXHMOQIGLPVBS-MRVPVSSYSA-N 236.271 1.105 0 40 BDAB O=C1CC[C@@]2(CCC(=O)c3ccccc32)CN1 5119090 RJEDBYAFPSNXAJ-AWEZNQCLSA-N 229.279 1.811 0 40 BDAB CCOP(=O)(OCC)c1nc(C)oc1NC 5334491 CRWDZDWSNCPFAL-UHFFFAOYSA-N 248.219 1.916 0 40 BDAB NCC(=O)Nc1cc(Cl)cc(Cl)c1 11957239 IVJCSNLTTUZXMV-UHFFFAOYSA-N 219.071 1.891 0 40 BDAB CC1(C)Cc2sc3c(=O)[nH]cnc3c2CO1 13689362 KZRPLVJDXFWOPK-UHFFFAOYSA-N 236.296 1.836 0 40 BDAB CC[C@@H](C)NC(=O)C[C@H](N)c1ccccc1 19434716 YIKLYLZBWHRKCS-PWSUYJOCSA-N 220.316 1.991 0 40 BDAB CN(C)C(=O)N1CCCCC[C@H]1c1ncon1 155153663 DNLWETXECVHYOZ-VIFPVBQESA-N 238.291 1.668 0 40 BDAB CC(=O)Nc1cccc(CCC(=O)O)c1 20227032 NXVJTIYWMPQVFS-UHFFFAOYSA-N 207.229 1.662 0 40 BDAB in-vitro CC(=O)N[C@H](C)C(=O)CCCC[C@H](C)C(=O)O 31166903 UALLEVOGEQZKSX-DTWKUNHWSA-N 243.303 1.361 0 40 BDAB biogenic,in-vitro C[C@@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@@H](C)O1 24031750 MKPPCUFVLHQOJY-GHMZBOCLSA-N 248.326 1.395 0 40 BDAB Cc1cc(CN2C[C@@H]3CCC[C@]3(CO)C2)on1 626012167 KTAXOSMXAMKFGK-WCQYABFASA-N 236.315 1.577 0 40 BDAB CC(=O)Cn1nc(C)n(C2CCCCC2)c1=O 585651354 OCFMXRLTKCBKPV-UHFFFAOYSA-N 237.303 1.447 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H]1CCOC1 22013965 UKIWAWYDWRFUKS-SFYZADRCSA-N 245.275 1.001 0 40 BDAB Cc1cnn(-c2cccc(C(=O)O)c2)c1 40711296 HLSKPIKSWVNKQZ-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cccc2cn[nH]c12 30798139 GTFWNGGCQOCGEK-SNVBAGLBSA-N 245.282 1.472 0 40 BDAB Cc1occc1C(=O)N[C@@H](C)Cn1cccn1 31395049 LLAYSICOULYQSP-VIFPVBQESA-N 233.271 1.603 0 40 BDAB CCn1ccnc1S[C@@H]1C[C@H](C)OC1=O 40485696 NSDYLTXUJMNHDH-JGVFFNPUSA-N 226.301 1.699 0 40 BDAB O=C(Nc1ccc2[nH]ncc2c1)C1CC1 20496045 SLIRUSLOEYIAFD-UHFFFAOYSA-N 201.229 1.911 0 40 BDAB O=C1CCCN1C1[C@H]2CC3C[C@H]1CC(O)(C3)C2 101084412 ADWGSLZHGLUCNL-JCZRHFEGSA-N 235.327 1.548 0 40 BDAB O=C(O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1 256725 FUSOIMWPMXIWLV-UHFFFAOYSA-N 222.225 1.284 0 40 BDAB in-vitro Cc1nn(C)cc1Cn1cc(Cl)c(N)n1 12357525 XNMGXLUAAPGFQX-UHFFFAOYSA-N 225.683 1.209 0 40 BDAB CNC(=O)NCCN1CC2CCC(CC2)C1 1637017 JHWADYZNWUCJJU-UHFFFAOYSA-N 225.336 1.037 0 40 BDAB CC(=O)OC[C@@H]1CSC[C@H]1COC(C)=O 1711194 FVKWBPONHLXITE-NXEZZACHSA-N 232.301 1.092 0 40 BDAB COC(=O)/C=C/C(=O)NCCc1ccccc1 2184680 BYQARGMVGBWKEX-BQYQJAHWSA-N 233.267 1.075 0 40 BDAB N[C@H](CC(=O)O)c1ccc(OC(F)F)cc1 3223729 UABOSAZLODRFLV-MRVPVSSYSA-N 231.198 1.763 0 40 BDAB CS[C@H](C)C(=O)NCCN(C(C)C)C1CC1 84597261 PZONMNMTNYWNPE-SNVBAGLBSA-N 244.404 1.727 0 40 BDAB CC[C@@H](C)C(=O)N(C)Cc1cnn(C)c1 55431027 DVHSKUIXCILLJY-SECBINFHSA-N 209.293 1.425 0 40 BDAB NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 1701168 IVEJXGNFULDNLM-CSKARUKUSA-N 248.307 1.682 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2CCCO2)C(C)(C)CO1 36075950 XZWXXRSSHUOAIM-ZJUUUORDSA-N 227.304 1.191 0 40 BDAB CC(C)(C)OC(=O)NCC1CC(=O)CC(=O)C1 106996616 UYJDYMFOYQZYMR-UHFFFAOYSA-N 241.287 1.449 0 40 BDAB CC(=O)NC[C@H]1CCN(c2ccccc2)C1 27846759 VXOXDPTWUFKBHJ-GFCCVEGCSA-N 218.300 1.649 0 40 BDAB O=C(O)[C@@H]1CNC[C@@H]1c1ccc2c(c1)CCO2 69272669 VXWFOLIHGLQXLJ-GHMZBOCLSA-N 233.267 1.009 0 40 BDAB Cc1ccc([C@@H](O)[C@H](C)S(C)(=O)=O)cc1 54930696 BKQADOBQCSFBAX-ONGXEEELSA-N 228.313 1.462 0 40 BDAB O=C1NC2(CCCC2)C(=O)N1CC1CCC1 95403396 QGOJHILBONVIRJ-UHFFFAOYSA-N 222.288 1.651 0 40 BDAB BrC1=CCC2=[N+]1CC1=C2N=NC1 101409675 WILRGSFYXWEQDJ-UHFFFAOYSA-N 225.069 1.813 0 40 BDAB CCCNCC(=O)Nc1ccccc1OC 3327353 ACGMWAJZFOEBTQ-UHFFFAOYSA-N 222.288 1.633 0 40 BDAB in-vitro Cc1cc(C)cc(C(=O)OCC(=O)NC(C)C)c1 3315520 MQENWRBVOPYPRJ-UHFFFAOYSA-N 249.310 1.985 0 40 BDAB COC[C@H](C)NC(=O)COc1ccc(C)cc1 2736000 PXVHIJUYSGZPSM-NSHDSACASA-N 237.299 1.525 0 40 BDAB Cc1cc(C)cc(C(=O)OCC(=O)N(C)C)c1 8920960 DBGBZRXQUDUOKA-UHFFFAOYSA-N 235.283 1.548 0 40 BDAB COC(=O)CNC(=O)[C@H]1CCCc2ccccc21 12983681 XXZZIPAKPVSOEE-LBPRGKRZSA-N 247.294 1.396 0 40 BDAB Cc1ccccc1-c1nn(CO)c(=S)n1C 12983228 YDKUYPQKHRGVPN-UHFFFAOYSA-N 235.312 1.876 0 40 BDAB CC1=C(C)[N+](=O)[C@]2(O)CCCC[C@]2(C)N1O 13133386 UFRVCKXTIFWVNH-QWRGUYRKSA-N 227.284 1.743 0 40 BDAB CCOC(=O)CNC(=O)N[C@H]1CCCC[C@H]1C 13328437 DVJFCXUPURPXLC-ZJUUUORDSA-N 242.319 1.427 0 40 BDAB CCc1nnc2sc(-c3cnccn3)nn12 4487541 WEEDHQSLMYXMPE-UHFFFAOYSA-N 232.272 1.205 0 40 BDAB O=C(NCCCN1CCCC1)c1ccccn1 65517167 WTOMRRMBQZQKJA-UHFFFAOYSA-N 233.315 1.297 0 40 BDAB C[C@@H](NC(=O)NCc1cc[nH]n1)c1ccncc1 65563826 KRSULMXJMAFZEE-SECBINFHSA-N 245.286 1.365 0 40 BDAB CCc1ccc(N2C(=O)CN(C)C2=S)cc1 6787382 OQYDJYZDAIWGEV-UHFFFAOYSA-N 234.324 1.812 0 40 BDAB CC1CCC(NC(=O)c2cc[n+]([O-])cc2)CC1 16496054 RARCSSDUCTZWOE-UHFFFAOYSA-N 234.299 1.629 0 40 BDAB CCOC(=O)CNc1cccc(OC)c1 8133015 GJWCGXUHYRVCRD-UHFFFAOYSA-N 209.245 1.670 0 40 BDAB c1cnn(CCNc2ncnc3[nH]ccc23)c1 71867369 AMUAKOASXYMKCN-UHFFFAOYSA-N 228.259 1.267 0 40 BDAB CN1C=CC(=C2N=c3ccc(Cl)cc3=N2)C=C1 409416122 XCWJLEPIUPSGFZ-UHFFFAOYSA-N 243.697 1.777 0 40 BDAB CCOCCN1C(=O)C[C@](C)(C(C)C)C1=O 97082531 BHYHFJIHAVDOIE-GFCCVEGCSA-N 227.304 1.444 0 40 BDAB O=C([C@H]1CCCO1)N1CCC[C@H]1c1cc[nH]n1 72361401 GNPNNAQCFYQFRA-WDEREUQCSA-N 235.287 1.252 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CC[C@H](C(=O)O)C2)c1 95961815 TUORVYSYPMGOBD-RYUDHWBXSA-N 247.294 1.978 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1 95961813 VRDAPWUWOORNQN-NEPJUHHUSA-N 247.294 1.978 0 40 BDAB C[C@H]1COC2(CCN(c3cnccn3)CC2)O1 95960598 ALHWNEIORXSWJA-JTQLQIEISA-N 235.287 1.208 0 40 BDAB CCN(CC)C(=O)N[C@H](CN)CC(C)C 85959643 MXSWRWPOQWDTMD-JTQLQIEISA-N 215.341 1.411 0 40 BDAB OC[C@H](O)CSc1cccc(Cl)c1 75104947 VPTBOZMRABCQPY-QMMMGPOBSA-N 218.705 1.785 0 40 BDAB Nc1cccc(CC(=O)NC[C@@H]2CCCO2)c1 20155061 YSCZBUVWGXFRNU-LBPRGKRZSA-N 234.299 1.107 0 40 BDAB COC(=O)[C@H]1CCCCC[C@@H]1NC(C)=O 89954613 IOLPOVFHTRCIBS-UWVGGRQHSA-N 213.277 1.244 0 40 BDAB CNC(=O)c1ccc(CSCC(C)=O)cc1 89930329 QHLRSGHUQBSVQC-UHFFFAOYSA-N 237.324 1.868 0 40 BDAB NC[C@H]1CCCN(c2nc3cccnc3s2)C1 409429938 UOWUMIHDHSYMBP-SECBINFHSA-N 248.355 1.866 0 40 BDAB CN1CCC(O)(c2ccccc2F)CC1 39269470 MUVGBRLYRTVCSM-UHFFFAOYSA-N 209.264 1.739 0 40 BDAB O=C(CO)Nc1ccc(Cl)cc1F 36761599 WSUDBRHFCPSZCJ-UHFFFAOYSA-N 203.600 1.410 0 40 BDAB Fc1ccc(OCCN2CCCNCC2)cc1 36946465 OXMSBZPJNNSZFF-UHFFFAOYSA-N 238.306 1.500 0 40 BDAB c1csc(-c2cn3ccnnc3n2)c1 72397501 NGAATHYMQYFUSE-UHFFFAOYSA-N 202.242 1.853 0 40 BDAB CCOC(=O)c1[nH]c2c(c1N)CCCC2 39087073 LCLBDBIPXRYRCC-UHFFFAOYSA-N 208.261 1.652 0 40 BDAB Cc1cc(C)c(C(=O)N2CCN(C)CC2)cc1C 74951583 GLMQSXPTNJNESC-UHFFFAOYSA-N 246.354 1.999 0 40 BDAB Cc1cc(S(=O)(=O)NC2CC2)ccc1F 74921683 UWAFVMUAMMUNAD-UHFFFAOYSA-N 229.276 1.575 0 40 BDAB CC(=O)N1CCC[C@H]1c1cnc(N)c(C)c1 72218433 CMUVNFCGNYWAOR-NSHDSACASA-N 219.288 1.656 0 40 BDAB NC(=O)c1ccc(-n2cnnc2)cc1Cl 70461757 UPDIVAFGKFICLE-UHFFFAOYSA-N 222.635 1.020 0 40 BDAB COCC(=O)N1CCC[C@@H](Cc2cccnc2)C1 72357168 NKXNVEQSVKRBPU-ZDUSSCGKSA-N 248.326 1.509 0 40 BDAB COC(=O)c1c(C)cc(Br)n1C 218263206 YMADEOUYFIHLOW-UHFFFAOYSA-N 232.077 1.883 0 40 BDAB O=C(O)C(C/C=C/c1ccccc1)C(=O)O 71789357 ACMBWQZDJBIYPJ-QPJJXVBHSA-N 220.224 1.875 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@@H]2CO)cc1 217673951 KUYYGVJYJPSSMR-DGCLKSJQSA-N 221.300 1.333 0 40 BDAB Cc1cccc2cc(C(=O)NC3CC3)c(=O)oc12 226034102 XQQHYJVTTXCCLR-UHFFFAOYSA-N 243.262 1.994 0 40 BDAB CC(C)c1nsc(N2CCNCC2)n1 83650255 FPKGXUVCJONZOI-UHFFFAOYSA-N 212.322 1.071 0 40 BDAB CCc1ccc(C(=O)N2CCO[C@@H](C)C2)o1 40511018 CFYJBPSDGOEVJL-VIFPVBQESA-N 223.272 1.703 0 40 BDAB COCC(=O)c1cccc(C(=O)OC)c1 78170673 WQFBEHRAQOSWAP-UHFFFAOYSA-N 208.213 1.302 0 40 BDAB CCCOC(=O)c1cc(N)ccc1NC 225450912 CXWJMIDMCNDTEY-UHFFFAOYSA-N 208.261 1.877 0 40 BDAB CC(C)n1ccc(CNCc2ccnn2C)n1 85161555 TXWHUSPZPHUASP-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB O=C(O)Cc1ccc2[nH]c(Cl)nc2c1 82952675 MEZXFGUKNRLWMG-UHFFFAOYSA-N 210.620 1.843 0 40 BDAB CCCNc1ccc(N)cc1C(=O)NC 225451951 BGIKNMHQYWPKRY-UHFFFAOYSA-N 207.277 1.450 0 40 BDAB O=C1COc2c(ccnc2Br)N1 228940254 ZVFRMQPOFZYNIF-UHFFFAOYSA-N 229.033 1.175 0 40 BDAB CCOC(=O)c1ccccc1CC1OCCO1 43214334 FZZNNVUUEWJYHV-UHFFFAOYSA-N 236.267 1.779 0 40 BDAB CN(CC[C@H]1CCCCN1)CC1CCOCC1 42783342 GHWRNNMNOVUCDF-CQSZACIVSA-N 240.391 1.877 0 40 BDAB Cc1cc(C)cc(Oc2[nH]nnc2C(=O)O)c1 225810057 MXDKBCBVGRNQOW-UHFFFAOYSA-N 233.227 1.912 0 40 BDAB O=S(=O)(NCc1ccc(F)cc1F)C1CC1 44444402 OZCPADCIGPHSOG-UHFFFAOYSA-N 247.266 1.547 0 40 BDAB CC[C@@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C 82370866 PMPYKOTYYOFJRY-DTWKUNHWSA-N 214.309 1.733 0 40 BDAB Cc1cc(NC(=O)c2ccncc2F)cnc1O 535286549 YWPWNVKWQCBJEM-UHFFFAOYSA-N 247.229 1.882 0 40 BDAB CCCN(CCO)c1nc(C)cc(OC)n1 96429547 PKAGAKGMQMOLNH-UHFFFAOYSA-N 225.292 1.002 0 40 BDAB C[C@@H]1C[C@H](C(=O)N2CCOCC2(C)C)CCO1 95988800 KQRSOXCLCMJRKB-GHMZBOCLSA-N 241.331 1.439 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2CN)C1 95742851 LWGUJVHTMSGIMN-BXKDBHETSA-N 226.320 1.592 0 40 BDAB c1ccc(-n2ncnc2C2CCNCC2)cc1 96524349 HWAANQWQEVVLRK-UHFFFAOYSA-N 228.299 1.734 0 40 BDAB C[C@@H](c1ncn[nH]1)N1C(=O)c2ccccc2C1=O 95532236 KLOGJQDTASAMOA-ZETCQYMHSA-N 242.238 1.162 0 40 BDAB CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC12CCC2 230487657 XIMJCIGLTVKECX-GFCCVEGCSA-N 241.287 1.909 0 40 BDAB CCOC(=O)C(=O)CC(=O)C1CC(C)C1 575424322 YXFFYUALJNSGMP-UHFFFAOYSA-N 212.245 1.124 0 40 BDAB Cn1nc(Cn2cccn2)cc1C(F)(F)F 902263820 FYPAIRKRDHKBBE-UHFFFAOYSA-N 230.193 1.684 0 40 BDAB CC(C)C[C@@H](N)C(=O)N1CCC[C@H](C)C1 19422186 KDRVLCAYVALHSW-WDEREUQCSA-N 212.337 1.618 0 40 BDAB CS(=O)(=O)Cc1ccn(-c2ccccc2)n1 69769385 HTEHGMVMUJRZNT-UHFFFAOYSA-N 236.296 1.417 0 40 BDAB CCCN1C(=O)Cc2cc(C(=O)O)ccc21 169676771 KJZCFPNUGNZSDZ-UHFFFAOYSA-N 219.240 1.684 0 40 BDAB Cc1nnc(CN[C@H]2CC(C)(C)OC2(C)C)o1 132635993 SYZXLFQIDUVGDM-VIFPVBQESA-N 239.319 1.814 0 40 BDAB Cc1cccc(C(=O)Nc2ncccc2O)n1 48425343 KZFYDIJSUPRPPM-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CN)C1CCOCC1 52175642 OQQBZMHGJSNSPV-JTQLQIEISA-N 244.335 1.265 0 40 BDAB O=C(Nc1cc(C(F)(F)F)[nH]n1)C1CC1 82275673 PUGVKQQFJZTKIM-UHFFFAOYSA-N 219.166 1.777 0 40 BDAB Cc1ccc(NC(=O)Cn2cc(C)cn2)c(O)c1 75145522 LBRBSMDILFRKHV-UHFFFAOYSA-N 245.282 1.844 0 40 BDAB CNC[C@@H]1CN(c2ccccc2)C(=O)O1 77299556 AXCUJVZSFAEFKZ-SNVBAGLBSA-N 206.245 1.231 0 40 BDAB CC(C)O[C@@H]1CNC[C@H](CCC(=O)O)C1 95347940 LUXONEWMSJENFQ-ZJUUUORDSA-N 215.293 1.254 0 40 BDAB CCOP(=O)(OCC)[C@H](C)C(=O)OC 96395031 HVXZTKUWRZCWHG-SSDOTTSWSA-N 224.193 1.814 0 40 BDAB in-vitro CCOC(=O)c1nc(Br)oc1C 40456528 ARAJVACDXDXTJN-UHFFFAOYSA-N 234.049 1.922 0 40 BDAB in-vitro NC(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 40490320 KZKHSYDAIRKZRH-UHFFFAOYSA-N 246.188 1.676 0 40 BDAB Cc1cnc(C(=O)N2CCC(F)(F)CC2)cn1 585379866 DYKUZVHEPYOJFD-UHFFFAOYSA-N 241.241 1.656 0 40 BDAB CCN(CC)CCCN1CCOCC12CCC2 191591704 PIFRWTGRXDAGNN-UHFFFAOYSA-N 240.391 1.973 0 40 BDAB COCCC1(C(=O)N[C@H]2CCCC[C@@H]2O)CC1 95441382 IDRMKCHTLSTYRE-QWRGUYRKSA-N 241.331 1.223 0 40 BDAB CC1(C)OCc2cc([C@@H](O)CN)ccc2O1 115495369 XTAAANMPVNIYBF-JTQLQIEISA-N 223.272 1.324 0 40 BDAB Cc1nc2ccccc2n1CC1(O)CCOCC1 152739367 IBYJUMQVSKMKEE-UHFFFAOYSA-N 246.310 1.886 0 40 BDAB CCOC(=O)[C@H](C#N)C(=O)Nc1ccccc1 5717528 LHPBDXVFSIOXGM-SNVBAGLBSA-N 232.239 1.328 0 40 BDAB COc1cccc([C@@H](C(=O)O)N(C)C)c1 16873054 YGBUDLWPCYKYNQ-JTQLQIEISA-N 209.245 1.383 0 40 BDAB CCCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 18206302 MYVFYVDFTPQNBY-DTIDVZRVSA-N 219.284 1.594 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)O 19504611 OOFAMTUPVFLSPP-RXLGXGPVSA-N 237.230 1.428 0 40 BDAB O=C1CNC[C@H]2c3cccc(Cl)c3CCN12 19788451 HBMFJORVTZSERI-NSHDSACASA-N 236.702 1.369 0 40 BDAB Cc1nc([C@@H]2CCCN2)cc(N2CCOC2=O)n1 205695359 KNWLAILGUZMBNS-VIFPVBQESA-N 248.286 1.166 0 40 BDAB CN(C(=O)OC(C)(C)C)c1cncn1C 1857775567 TUZWCUCUKKPRMX-UHFFFAOYSA-N 211.265 1.791 0 40 BDAB O=C1CC[C@](C(=O)O)(c2ccccc2)C1 328205 GZFDVSDSPLDDJS-GFCCVEGCSA-N 204.225 1.762 0 40 BDAB CCCn1c(O)nnc1SC(C)C 10438669 FRBQYUUEERVEQU-UHFFFAOYSA-N 201.295 1.894 0 40 BDAB C[C@H](c1cccc(Cl)c1)N(C)CC(N)=O 52162272 QEWSSSCYRHMXHX-MRVPVSSYSA-N 226.707 1.818 0 40 BDAB COc1ccc2oc(=N)c(C(N)=O)cc2c1 1862429 KTWIQSNWSCNJOI-UHFFFAOYSA-N 218.212 1.020 0 40 BDAB Cc1ccc(/C=C2/NC(=S)NC2=O)c(C)c1 12341252 NQRGUAYRQUYXRY-UXBLZVDNSA-N 232.308 1.649 0 40 BDAB COc1cccc(Cn2nc(C(=O)O)cc2C)c1 71560432 VNFZOPSAWVFWLS-UHFFFAOYSA-N 246.266 1.947 0 40 BDAB O=C(Nc1ccccc1)NN1CCOCC1 13576523 GAKBCNPCKPLLQB-UHFFFAOYSA-N 221.260 1.055 0 40 BDAB Cc1c(C(=O)O)nnn1Cc1ccccc1F 50215183 PEZVCFWVWVKLMD-UHFFFAOYSA-N 235.218 1.472 0 40 BDAB COC(=O)c1cc(-c2ccc(OC)nc2)on1 1857794140 VUEJKFFZRZCINM-UHFFFAOYSA-N 234.211 1.532 0 40 BDAB O=S1(=O)C[C@]2(N3CCCCC3)CCCC[C@@H]21 1725414 OOLYUTFOHFXSLT-NWDGAFQWSA-N 243.372 1.582 0 40 BDAB Cc1ccc(NC[C@@H](O)CN2CCCC2)cc1 1564633 PWRKHYDMMOLPMK-CQSZACIVSA-N 234.343 1.864 0 40 BDAB CN(C)[P@]1(=O)NC[C@H](C(C)(C)C)CO1 1571347 BDXSHKOCAMFVIF-RTHLEPHNSA-N 220.253 1.938 0 40 BDAB CO[C@]1(C)C(=O)N(C)[C@H]1c1ccccc1 1587214 WOOVUBIJEITYNW-JQWIXIFHSA-N 205.257 1.605 0 40 BDAB O=c1ccccn1C[C@@H](O)c1ccccc1 1664121 CENOWDVPZXIWRL-GFCCVEGCSA-N 215.252 1.582 0 40 BDAB O=C(O)[C@H]1C[C@H]1c1ccc2c(c1)OCO2 1672319 SEACYFQFBLSTIZ-YUMQZZPRSA-N 206.197 1.603 0 40 BDAB CC(C)[C@]1(c2ccsc2)NC(=O)NC1=O 1701420 KOKJDUZEFGEZRS-SNVBAGLBSA-N 224.285 1.439 0 40 BDAB COCCCNS(=O)(=O)c1cccc(C)c1 2655190 TUCYPXCHXHKDGJ-UHFFFAOYSA-N 243.328 1.310 0 40 BDAB CC1(C)O[C@H]2OC[C@@]3(COC(C)(C)O3)[C@H]2O1 4543480 WGCOBUGUSFKJSL-VAOFZXAKSA-N 230.260 1.016 0 40 BDAB C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)CS(=O)(=O)O 4722767 AVXBCNFAWJPVFX-FXBDTBDDSA-N 232.301 1.270 0 40 BDAB O=C(NCCF)c1ccc([C@@H]2CCCN2)s1 23337851 BAFAHBQGSWRWLA-QMMMGPOBSA-N 242.319 1.872 0 40 BDAB O=C(CN1CCCCC1)Nc1nccs1 3162849 NZINZCOSGXIWIO-UHFFFAOYSA-N 225.317 1.568 0 40 BDAB O=C1CC[C@@H](C(=O)NC2CCCCCCC2)O1 84544053 WUYHQWQAXFVHSZ-NSHDSACASA-N 239.315 1.921 0 40 BDAB COc1ccc(-c2ncc(C(=O)O)cn2)cc1 8731018 OWTSOPSMZOHJCE-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB COC(=O)c1ccc(-n2nc(C)cc2O)cc1 100781940 LBOATDRJFLACLE-UHFFFAOYSA-N 232.239 1.673 0 40 BDAB COc1ccc(N[C@H](C)c2nc(C)no2)cn1 26986210 VWILGMIMQIVUNO-SSDOTTSWSA-N 234.259 1.955 0 40 BDAB CCC[C@@H]1C(=O)NN=C1c1ccccc1 100028492 XAQCEYCXIRIWEE-JTQLQIEISA-N 202.257 1.937 0 40 BDAB COC(=O)CNC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 48364859 MLDFHXZLUMBIJF-GXSJLCMTSA-N 239.315 1.514 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]1C2 100068951 CSQBUSQTOWHXLW-IUCAKERBSA-N 212.293 1.215 0 40 BDAB CC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 2581309 OSWZRYHETGPONC-UHFFFAOYSA-N 241.312 1.576 0 40 BDAB O=C(CC[C@H]1CCCO1)NCCc1ccccn1 46195452 AVORHMMURGAPKP-CYBMUJFWSA-N 248.326 1.700 0 40 BDAB COC(=O)c1[nH]c2cccc(C)c2c1NC=O 22864469 GAAFLBZEPQNWSK-UHFFFAOYSA-N 232.239 1.831 0 40 BDAB O=C1CN(c2ccc(Cl)cc2)C=NN1 20133893 YNFOOKABQIMPSQ-UHFFFAOYSA-N 209.636 1.220 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)CSCC(=O)O 3444815 IUAOYMXHFMJGSV-IUCAKERBSA-N 245.344 1.499 0 40 BDAB N[C@@H](C(=O)NC[C@H]1CCCOC1)c1ccccc1 38046111 YXEAZUIVJHQOKF-DGCLKSJQSA-N 248.326 1.229 0 40 BDAB O=C([C@H]1CCCNC1)N1CCc2ccccc2C1 19411925 OZXISUIVUAGBAT-ZDUSSCGKSA-N 244.338 1.571 0 40 BDAB O=C(NC1CC1)c1ccc(Cn2cccn2)cc1 12912907 GNAWYSREICRXQK-UHFFFAOYSA-N 241.294 1.824 0 40 BDAB Cc1cnn(C(=S)NC[C@H]2CCCO2)c1 13616158 OFGYHNQKFOBLOT-SECBINFHSA-N 225.317 1.093 0 40 BDAB COC(=O)C1(c2ccc(F)cc2)CCNCC1 71547650 OYSLQGOQDBFBCZ-UHFFFAOYSA-N 237.274 1.620 0 40 BDAB Cc1ccccc1Nc1ncc(C)c(=O)n1N 408980250 QDHVLFKDMUUGBQ-UHFFFAOYSA-N 230.271 1.318 0 40 BDAB Nc1ccc(NC(=O)CCC(=O)O)cc1Cl 4992626 BAVAXVWECGBYAN-UHFFFAOYSA-N 242.662 1.726 0 40 BDAB O=C(NC1CC1)c1cc(Cl)c2c(c1)OCO2 8304086 ICSDRCVLBGAUKI-UHFFFAOYSA-N 239.658 1.961 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)CCC(=O)O)cn1 70309533 WFGNXWGBESLVQJ-VIFPVBQESA-N 236.271 1.373 0 40 BDAB COc1cc(F)c(F)cc1CCC(=O)O 71867267 WDTSALDVVUTTSK-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB COc1cccc2sc(N3CCNCC3)nc12 19946393 WDMCRORSEITVDM-UHFFFAOYSA-N 249.339 1.715 0 40 BDAB Cc1ccc(-c2cc(N)c(=O)[nH]n2)cc1 19949642 BBFCXWDSWRGFNR-UHFFFAOYSA-N 201.229 1.328 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1ccn(C)c1 97236862 KFKXRQQBNCEDNB-AWEZNQCLSA-N 235.375 1.797 0 40 BDAB CCO[C@@H]1C[C@H](N(C)CCC(=O)NC)C1(C)C 89985604 HUZUOXIZTNCEQM-WDEREUQCSA-N 242.363 1.258 0 40 BDAB CCCn1cc(C(=O)OC)c(Br)n1 408717722 QGSBOMSLGVFGQE-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB CCn1nc(C(=O)N2CCC[C@@H](C)C2)cc1N 408716210 KABVJMVESZJOJT-SECBINFHSA-N 236.319 1.357 0 40 BDAB Cc1cnn(CCCC(=O)O)c1C(F)F 408715663 CEGHQWITOOVUHL-UHFFFAOYSA-N 218.203 1.994 0 40 BDAB Cc1ccc2c(c1)C(=O)C(=O)N2C(C)C 2706862 SYJHSTNDLFUIMT-UHFFFAOYSA-N 203.241 1.933 0 40 BDAB biogenic CC(C)(CC(N)=O)NC(=O)OC(C)(C)C 72191308 FCHPACNGWNRBFN-UHFFFAOYSA-N 216.281 1.165 0 40 BDAB O=C(Nc1cnoc1)c1cc(C2CC2)on1 75170941 CTTIXANKXVHDAI-UHFFFAOYSA-N 219.200 1.792 0 40 BDAB COC(=O)c1ccc(C(F)(F)F)nc1O 34498046 GBHCRQPCBVJSCG-UHFFFAOYSA-N 221.134 1.593 0 40 BDAB in-vitro CCN(CC)[C@@H]1CS(=O)(=O)c2ccccc21 39292244 MAHBPUBCYXNSCS-LLVKDONJSA-N 239.340 1.857 0 40 BDAB N[C@H](Cc1c(F)cc(Cl)cc1F)C(=O)O 39712993 REISZCRPYFODIA-MRVPVSSYSA-N 235.617 1.573 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 32610818 QJWZNIUIVXDJKJ-SECBINFHSA-N 207.277 1.292 0 40 BDAB CCNS(=O)(=O)c1ccc(F)cc1Cl 37022935 WCPDLDNKOVBPMC-UHFFFAOYSA-N 237.683 1.777 0 40 BDAB O=Cc1cccn1CC(=O)Nc1ccccc1 33508470 BAMLLWKQJXJVQI-UHFFFAOYSA-N 228.251 1.939 0 40 BDAB CCNS(=O)(=O)c1ccc(F)c(F)c1F 37022062 TWYAQLZQGTURDO-UHFFFAOYSA-N 239.218 1.402 0 40 BDAB Cc1nc(Br)ccc1CN 72223992 YQDRTXISSOUFNK-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB CN[C@H](C(=O)O)c1ccccc1Br 37181123 CAJCHDNCIYJSAP-QMMMGPOBSA-N 244.088 1.794 0 40 BDAB Nc1c(Cl)nc(Cl)nc1C(=O)O 45028272 YFYJIAXOWOBLMC-UHFFFAOYSA-N 208.004 1.064 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)C1=CCCCO1 89930144 RFECJBWVJDAZTE-VHSXEESVSA-N 225.288 1.317 0 40 BDAB O=C(O)[C@H](O)c1cc(Br)cs1 41678739 BUKLZQPNTIHSGH-RXMQYKEDSA-N 237.074 1.629 0 40 BDAB CC(=O)NC(=S)Nc1ccc(N)cc1C 226237808 JZZYFJBCZBAFMP-UHFFFAOYSA-N 223.301 1.410 0 40 BDAB O=c1[nH]ccc2c(Br)c[nH]c12 44713163 XNKJNSPOKQILQB-UHFFFAOYSA-N 213.034 1.619 0 40 BDAB CC[C@@H](C)Nc1ccc(N)cc1C(N)=O 41046110 DNKGDWXLONAHAN-SSDOTTSWSA-N 207.277 1.578 0 40 BDAB CCCCc1noc(CC(=O)OCC)n1 86436332 CVEUSTDAXFVIAZ-UHFFFAOYSA-N 212.249 1.518 0 40 BDAB C[C@H](C(=O)N1CCCCC1)n1cccc(N)c1=O 95097267 WLMMGZCNLORHBE-SNVBAGLBSA-N 249.314 1.004 0 40 BDAB COCC(=O)Nc1cc(Cl)cc(C)c1O 98010313 VTRUJGCZHUGBRO-UHFFFAOYSA-N 229.663 1.939 0 40 BDAB O=c1cn[nH]c2cccc(Br)c12 141294644 OXBQLPGUKIVBJI-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB CCOc1c(F)cc(F)cc1CCO 95731736 SUCXEXYIRHEBKB-UHFFFAOYSA-N 202.200 1.898 0 40 BDAB C[C@@H]([C@@H](O)c1cccc(F)c1)S(C)(=O)=O 96519350 YISHVLQFPBROPN-OIBJUYFYSA-N 232.276 1.292 0 40 BDAB CC(=O)N1CCC[C@@H](c2cncn2C)C1 257246996 IWWVAVJLEIUTKZ-SNVBAGLBSA-N 207.277 1.146 0 40 BDAB c1cc(-c2cc[nH]n2)nc([C@H]2CCCNC2)c1 257316639 VGKRXFNXBQOLNW-JTQLQIEISA-N 228.299 1.939 0 40 BDAB O=S1(=O)CCNCC[C@H]1c1cccs1 618254157 FQPDOGNNSYOCCM-VIFPVBQESA-N 231.342 1.197 0 40 BDAB CCN(CC)CC(=O)NCc1ccco1 41392044 XYQCTEHVCVBARX-UHFFFAOYSA-N 210.277 1.238 0 40 BDAB S=c1cc(N2CCSCC2)nc[nH]1 33268035 WZTMDJQVOOQQAT-UHFFFAOYSA-N 213.331 1.692 0 40 BDAB CO[C@@H]1CN(C(=O)C(C)C)Cc2cccn2C1 575405285 REQKTCHQWXYJIJ-LBPRGKRZSA-N 236.315 1.501 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccco2)[C@@H]1CN 69726419 PHJWMOISXVOMAE-NXEZZACHSA-N 222.288 1.479 0 40 BDAB Nc1cnn(CCF)c1C(=O)NC1CCCC1 685936094 DPSAFMPRTRRAEY-UHFFFAOYSA-N 240.282 1.107 0 40 BDAB O=C(O)[C@H]1CS[C@H]([C@H]2CC=CCC2)N1 2390280 KORGWTQUZHJROE-DJLDLDEBSA-N 213.302 1.458 0 40 BDAB CCc1n[nH]c([C@H]2COc3ccccc3O2)n1 48630709 ZAIIYBLGIKWFHQ-SNVBAGLBSA-N 231.255 1.880 0 40 BDAB C[C@@H](N[C@H](C(N)=O)c1ccccc1)C1CC1 73501152 VGSOWOQFMHLTSY-SKDRFNHKSA-N 218.300 1.601 0 40 BDAB CC(C)(C)NC(=O)[C@H]1NCCOc2ccccc21 85348005 XMUNKVKKSXXWIO-LBPRGKRZSA-N 248.326 1.624 0 40 BDAB Cc1nc(C(=O)N2CC(C(F)F)C2)co1 1322719555 AXBBTVBBGHGZSD-UHFFFAOYSA-N 216.187 1.320 0 40 BDAB Cc1noc(CCCC(=O)Nc2cccnc2)n1 40529553 UDBZCZRQHKFWAZ-UHFFFAOYSA-N 246.270 1.734 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@@H]2[C@@H]1C2(F)F 106484250 OAFFMNISYRLCSH-RNFRBKRXSA-N 234.246 1.213 0 40 BDAB C[C]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1 1560411621 SVHOLJPMAGYQEK-VIFPVBQESA-N 213.301 1.767 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNC[C@@H]1C(F)F 34445002 SPVLYYWTWMUWDD-BQBZGAKWSA-N 236.262 1.364 0 40 BDAB CCOC(=O)COc1c(OC)cccc1OC 12359684 XLQILMHBBWLVKA-UHFFFAOYSA-N 240.255 1.646 0 40 BDAB COc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1 16216318 DTCXRZSZRPDNEY-STQMWFEESA-N 249.310 1.729 0 40 BDAB O=C(c1ccn2ccnc2c1)N1CCCO1 155893377 UYSPIFCKBZJBJU-UHFFFAOYSA-N 217.228 1.112 0 40 BDAB CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O 1665718 FIBISCWLRUUASW-XEHSLEBBSA-N 247.294 1.925 0 40 BDAB Cc1n[nH]c(=O)c2nc(-c3cccnc3)[nH]c12 6474002 VFHWPPDLFACUKQ-UHFFFAOYSA-N 227.227 1.017 0 40 BDAB Cc1cnc(N2C[C@H]3CCC[C@@]3(CO)C2)nc1 1888843574 BPCXNOHVARYFRW-YPMHNXCESA-N 233.315 1.384 0 40 BDAB O=C(CSCc1ccccc1)Nn1cnnc1 6597358 FDDRBJOMWXAHMY-UHFFFAOYSA-N 248.311 1.282 0 40 BDAB CCOC(=O)[C@@H]1CSC2(CCCCC2)N1 20366917 DHNKRUBKZXCRCF-VIFPVBQESA-N 229.345 1.915 0 40 BDAB Nc1c2c(nc3ccccc13)CCOC2 24965 KMFVOFDZYJJARK-UHFFFAOYSA-N 200.241 1.890 0 40 BDAB O=C1C[C@H](c2ccc(Cl)cc2)C(=O)N1 100367788 KYCZWRCDGYAFHA-MRVPVSSYSA-N 209.632 1.470 0 40 BDAB Cc1cc(Cl)cc(Cl)c1S(N)(=O)=O 160572 AQMLWLYDGGDVTH-UHFFFAOYSA-N 240.111 1.949 0 40 BDAB C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CO 32629086 JVGUACRTSCOTQB-DTWKUNHWSA-N 245.319 1.739 0 40 BDAB in-vitro CCCNC(=O)c1cn2ccccc2n1 32843722 OPXSIFWSYJYUQY-UHFFFAOYSA-N 203.245 1.474 0 40 BDAB CCCn1nnc(NC(=O)c2ccccc2C)n1 569376 HLQKLHXZDVVTOO-UHFFFAOYSA-N 245.286 1.644 0 40 BDAB Cc1ccc2[nH]c(=O)c(C(=O)O)cc2c1 410846 SNGUSPTUOBIBRV-UHFFFAOYSA-N 203.197 1.535 0 40 BDAB CCOc1ccc(C(=O)NC2CCNCC2)cc1 19265388 YSVCNSMVQCBRKN-UHFFFAOYSA-N 248.326 1.567 0 40 BDAB Nc1ccc(NC(=O)c2ccccc2)cn1 61680387 JJTBRBXQRXNUNC-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro CCOC(=O)COC(=O)CCc1ccccc1 1561446 XRXGECKJZWPMPX-UHFFFAOYSA-N 236.267 1.726 0 40 BDAB Cn1cc(NC(=O)c2n[nH]c3ccccc23)cn1 47529804 LJRMSMOZNVNFNU-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB C[C@@H]1CN(C(=O)C2=COCCC2)C[C@@H]1N(C)C 78895848 ODVNGWGJCRIVFP-PWSUYJOCSA-N 238.331 1.089 0 40 BDAB CC(C)[C@@H](C)NC(=O)CCn1cccn1 47667231 NFASIEQSOIBVPE-SNVBAGLBSA-N 209.293 1.434 0 40 BDAB C[C@@H](Sc1ncc[nH]1)C(=O)NC1CC1 78995346 HTTRPXWEBCSDAV-ZCFIWIBFSA-N 211.290 1.169 0 40 BDAB O=C(c1ccccc1)N1O[C@@H]2C=C[C@H]1C2 1567830 RGQWWSKLLHCKFI-WDEREUQCSA-N 201.225 1.771 0 40 BDAB COC(=O)[C@H](Cc1ccc(F)cc1)C(C)=O 2574179 DHTNWKZWQQMWOE-LLVKDONJSA-N 224.231 1.746 0 40 BDAB CNCc1ccc(CN2CCOCC2)cc1 22862841 UOBZVJHWHJAJCT-UHFFFAOYSA-N 220.316 1.238 0 40 BDAB O=C(Cc1ccc(F)cc1)Nc1nncs1 804763 YJGSUVQRGOCUPN-UHFFFAOYSA-N 237.259 1.858 0 40 BDAB C[C@H](/C=C1\NC(=O)NC1=O)c1ccccc1 100936128 VHQRPCSSVDQABA-FBHKUJJOSA-N 216.240 1.513 0 40 BDAB CCOC(=O)n1c(=O)n(C)c2ccccc21 1397818 VYMSQFNLVVSUJR-UHFFFAOYSA-N 220.228 1.345 0 40 BDAB NC(=O)c1ccc(CN2CCSCC2)cc1 47992874 GWGZNYSURRBTEF-UHFFFAOYSA-N 236.340 1.334 0 40 BDAB C[C@H](C(=O)Nc1ccccc1)n1cncn1 27579301 AGYJRCZBBGFHKR-SECBINFHSA-N 216.244 1.478 0 40 BDAB CC(C)N(C)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 100177628 NNXHCQLIIHFSJI-SDDRHHMPSA-N 241.379 1.101 0 40 BDAB Cc1ccnc(OCC2CCNCC2)c1 51869981 ZXSCYMIGVHYHKT-UHFFFAOYSA-N 206.289 1.768 0 40 BDAB CN(CC(=O)N1CCC1)C(=O)OC(C)(C)C 69545100 FUCJMTLVEDSUBM-UHFFFAOYSA-N 228.292 1.086 0 40 BDAB CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C12CC2 100931392 SBUPRJCPIBHZOI-NAKRPEOUSA-N 231.295 1.592 0 40 BDAB CC(C)=CC(=O)NCCCn1cccn1 45935454 LXSLBVVFDXLECH-UHFFFAOYSA-N 207.277 1.356 0 40 BDAB Brc1ccccc1Cc1nnn[nH]1 20077605 OHKVLTFPPVHLMT-UHFFFAOYSA-N 239.076 1.553 0 40 BDAB COc1ccc(NCCCC(=O)O)cc1 19408334 LXPFLIUKOLTAIJ-UHFFFAOYSA-N 209.245 1.972 0 40 BDAB in-vitro CCCCCC(=O)Nc1ccc(=O)n(C)c1 48746382 RCYMQIKIYFTBCF-UHFFFAOYSA-N 222.288 1.904 0 40 BDAB CN(C)CCNC(=O)c1cc2cc(F)ccc2[nH]1 5322683 XJIKAIAQMHTFQO-UHFFFAOYSA-N 249.289 1.598 0 40 BDAB CC[C@H](C)NCc1ccc2c(c1)n(C)c(=O)n2C 6662415 XUHZKEVRBHZZRE-JTQLQIEISA-N 247.342 1.765 0 40 BDAB O=c1[nH]c(CC2CC2)nc2ccccc12 90066214 PJXZYLATNPZZCO-UHFFFAOYSA-N 200.241 1.876 0 40 BDAB COCCNC(=O)c1cc(Cl)ccc1O 19837161 SSSOLIJCPLXCFF-UHFFFAOYSA-N 229.663 1.422 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]2CCC[C@@H]21 83702725 YSOAEADEZKHZQP-IUCAKERBSA-N 203.307 1.211 0 40 BDAB O[C@H](CNc1cccc(F)n1)COCC1CC1 71899536 GAPWNCAZUAOKQD-SNVBAGLBSA-N 240.278 1.420 0 40 BDAB O=C(NC1CC1)[C@@H]1Cc2cc(Cl)ccc2O1 17122787 PPFOIGXCCJVWRL-NSHDSACASA-N 237.686 1.922 0 40 BDAB C[C@@H](CO)CNCc1cccc2c1OCCO2 88195571 XQSBZXMSBNGIBT-SNVBAGLBSA-N 237.299 1.176 0 40 BDAB NC(=O)c1cnc(Br)c(Cl)c1 96511378 BYPIANFLFILTLC-UHFFFAOYSA-N 235.468 1.596 0 40 BDAB CCc1cc(=O)[nH]c(SCCCF)n1 18154579 HCPDCAUHOMCFAG-UHFFFAOYSA-N 216.281 1.784 0 40 BDAB O=C(O)c1ncn2cc(Br)sc12 95830905 MZUGTYNTVCMQLF-UHFFFAOYSA-N 247.073 1.857 0 40 BDAB COc1ccnc(N(C)[C@H](C)c2cnn(C)c2)n1 95990640 YRLUCVMWQSJJIQ-SECBINFHSA-N 247.302 1.416 0 40 BDAB C[C@H](NC(=O)CNC(=O)C1CC1)C(C)(C)C 84139528 STPTXFONAAGXSV-QMMMGPOBSA-N 226.320 1.063 0 40 BDAB Cc1cc(CN[C@@H](C)[C@@H](C)n2cccn2)on1 84124341 LWFFXWTUTRDUGE-WDEREUQCSA-N 234.303 1.919 0 40 BDAB Cc1cnc(CSC[C@@H](C)CO)cn1 76092912 KZSOJEBORCTDGG-QMMMGPOBSA-N 212.318 1.647 0 40 BDAB Cc1ccc(-n2ccnc2)c(C(=O)N(C)C)c1 74256301 VMGDXFGQAWDQAA-UHFFFAOYSA-N 229.283 1.883 0 40 BDAB CC1=C(C(=O)O)[C@H](c2ccc(F)cc2)CC(=O)N1 35086803 HOYFTYXENLJYGH-JTQLQIEISA-N 249.241 1.788 0 40 BDAB CCN1CC(=O)N[C@@H]1c1cc(F)c(F)cc1F 189889741 JOTBEXBVKQABAI-NSHDSACASA-N 244.216 1.554 0 40 BDAB COc1cccc(Cn2cncc2CN)c1 75142508 MRTZSYDSLRUONS-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB O=C1C[C@@H](CO)CN1CC1CCCCC1 60221958 GTOSYUCZZLYJQE-LLVKDONJSA-N 211.305 1.408 0 40 BDAB O=S(=O)(O)NC12CC3CC(CC(C3)C1)C2 36644180 SAYFDKDAUXBEPW-UHFFFAOYSA-N 231.317 1.348 0 40 BDAB CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)C(=O)CC2=O 217629238 DXZCMWVICIMLIQ-RYUDHWBXSA-N 224.256 1.426 0 40 BDAB CN1C(=O)[C@H](N)[C@H]1c1ccc(C(F)(F)F)cc1 72228296 ZXIJYYOKKAEBJR-RKDXNWHRSA-N 244.216 1.546 0 40 BDAB O=C(CN1CCC[C@H](O)C1)Nc1ccccc1 39490720 NFEGPUFXUXDOSM-LBPRGKRZSA-N 234.299 1.082 0 40 BDAB Nc1cccc(Nc2ccc(CO)cn2)c1 70453869 NCKRPXSIDMABDF-UHFFFAOYSA-N 215.256 1.900 0 40 BDAB CN[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1 76675802 CAJKOHIICQBLKG-LBPRGKRZSA-N 228.336 1.995 0 40 BDAB Nc1ccc(CC(=O)O)c(Cl)c1F 228907521 GOBZSUHHEUYZOP-UHFFFAOYSA-N 203.600 1.688 0 40 BDAB O=C(NC1CCC(F)(F)CC1)[C@H]1CCCO1 224287526 IUAJIPLWNOTABW-SECBINFHSA-N 233.258 1.860 0 40 BDAB COc1cccc(COC[C@@H]2CCNC2)c1 42773997 RMDVNJMCCQKXDO-GFCCVEGCSA-N 221.300 1.821 0 40 BDAB O=C(NCc1ccsc1)[C@H]1CCOC1 49341799 VTVFWPDAGPEXKU-VIFPVBQESA-N 211.286 1.401 0 40 BDAB Nc1cnc(C(F)(F)F)c(C(=O)O)c1 199794228 WSCVRCUAXWHNMV-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB O=C(O)[C@H]1COc2c(F)cc(F)cc2C1 82966899 ARCSVLRWXYYGNH-ZCFIWIBFSA-N 214.167 1.601 0 40 BDAB CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NCC1CC1 89917478 PSNJOCSPZNJEQG-MXWKQRLJSA-N 238.331 1.509 0 40 BDAB Cc1ncc([C@@H](CN)N2CCCCCC2)cn1 96511156 CKCHUNQZNUQXDU-CYBMUJFWSA-N 234.347 1.661 0 40 BDAB Nc1c(C=O)cnn1-c1ccc(F)c(F)c1 95096581 HUWIUZGABABMBP-UHFFFAOYSA-N 223.182 1.545 0 40 BDAB c1c[nH]c(-c2nc([C@H]3CCCCN3)no2)c1 96516148 LIMJFDUFOOWTDB-MRVPVSSYSA-N 218.260 1.879 0 40 BDAB O=C1CCC[C@@]2(CCCN(Cc3ccco3)C2)N1 96049930 VOEXIPJBPUPDRX-AWEZNQCLSA-N 248.326 1.914 0 40 BDAB CCOCCOc1n[nH]c(C(=O)O)c1Cl 96510767 XDYKZXSPIYGPKI-UHFFFAOYSA-N 234.639 1.177 0 40 BDAB O=c1[nH]cnc2cc(-c3ccco3)[nH]c12 90661380 PBBCBWBNKGAKGA-UHFFFAOYSA-N 201.185 1.511 0 40 BDAB CCn1ncc(C)c1CNc1cn(C)nc1C 256051696 KELCQHNCDPRRAV-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CNc1nc([C@H]2CCNC2)c2sccn12 257278032 OAMIVFGPMCFYND-ZETCQYMHSA-N 222.317 1.514 0 40 BDAB O=C(c1c[nH]cn1)N1CCC[C@H]1c1cnccn1 257264054 LSSNQWOCVPVCSB-NSHDSACASA-N 243.270 1.177 0 40 BDAB COc1cc(OC)c2c(c1)[C@@H](OC)OC2=O 352067575 CZNYBUZEEYZAKA-NSHDSACASA-N 224.212 1.519 0 40 BDAB CNC(=O)c1cncn1-c1ccccc1 32719860 JLCGTWWYHRHKJR-UHFFFAOYSA-N 201.229 1.232 0 40 BDAB COC(=O)c1ccc(Cn2ccnc2)cc1 4386748 HMWIIHIOSBESMH-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB in-vitro C[C@@]1(O)CC[C@H]1Nc1cc(C(F)(F)F)ncn1 1776009493 QGOPOHRNYIPBKI-HZGVNTEJSA-N 247.220 1.821 0 40 BDAB Cc1ccc(N2CCN(CC(=O)O)C2=O)cc1 75988467 KJFXISYYRLDVEK-UHFFFAOYSA-N 234.255 1.322 0 40 BDAB N[C@@H](c1cccc(C(F)(F)F)c1)c1ncn[nH]1 87878892 MHFOHLNBBAHMLF-QMMMGPOBSA-N 242.204 1.872 0 40 BDAB in-vitro CC(C)n1c(-c2nonc2N)nc2cccnc21 88871786 UUOMACFOCYAJLY-UHFFFAOYSA-N 244.258 1.644 0 40 BDAB CC(=O)N[C@](C)(C(=O)OCC(C)C)C1CC1 84544325 KBXWFMHKXMAUNE-LBPRGKRZSA-N 227.304 1.490 0 40 BDAB c1cc2nc(NC[C@H]3CCCO3)ccn2n1 169237734 NXLYYRFHQWVBAG-SECBINFHSA-N 218.260 1.320 0 40 BDAB CO[C@@H]1CCCN(CCN2CCCCC2)C1 77173965 MVQACEXTIKPHTM-CYBMUJFWSA-N 226.364 1.583 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@]2(C[C@H]2CN)C1 211084321 HISLSWCCTVAXLZ-GWCFXTLKSA-N 240.347 1.982 0 40 BDAB NC(=O)CNc1ccccc1Br 20051569 LZZUTJJNNOZHOG-UHFFFAOYSA-N 229.077 1.346 0 40 BDAB O=C(O)[C@@H]1CN(c2ncccn2)CC12CCC2 575608894 PTQPESQPAXLMQO-VIFPVBQESA-N 233.271 1.168 0 40 BDAB FC1(F)CN(c2ncnc3cnccc23)C1 1565522159 TXLSLTUOCFOOJA-UHFFFAOYSA-N 222.198 1.480 0 40 BDAB O=C(NCc1ccccc1)c1csnn1 11914535 YOWSYJRSCSFLEX-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB c1cc([C@H]2CCCCN2Cc2cnc[nH]2)[nH]n1 205687561 JTFJQXWHLUPWEE-GFCCVEGCSA-N 231.303 1.860 0 40 BDAB O=C1NCCC[C@H]1Cc1ccccc1F 157318552 KXWQVALEMSPENQ-JTQLQIEISA-N 207.248 1.894 0 40 BDAB CN(C)C[C@@H](O)COc1ccccc1Cl 5509062 DCQJMOLLXNYKCU-SECBINFHSA-N 229.707 1.641 0 40 BDAB CC[C@H](C)Nc1ncnc2c1cnn2C 5599270 QEAVOECGARETRX-ZETCQYMHSA-N 205.265 1.574 0 40 BDAB CC(C)(C)SCCNC(=O)[C@H]1CCCNC1 153827218 LQICHVBBNUKMQG-JTQLQIEISA-N 244.404 1.634 0 40 BDAB CC(C)[C@@H]1CCc2n[nH]c(C(=O)O)c2C1 81558794 BOKPNZAWVOVNEK-SSDOTTSWSA-N 208.261 1.869 0 40 BDAB CC(C)=CC(=O)NCCc1ccccn1 40459749 RREVCYCGMURTOR-UHFFFAOYSA-N 204.273 1.707 0 40 BDAB O=C1C[C@H](c2cccc(Cl)c2)[C@H](C(=O)O)N1 40449247 IGCXWZBBWWUORU-PSASIEDQSA-N 239.658 1.397 0 40 BDAB CS(=O)(=O)N1CCS[C@H]1c1ccco1 106199 PKUYYQXCKABMLT-QMMMGPOBSA-N 233.314 1.287 0 40 BDAB NCCN1CCN(c2ccc(Cl)cc2)CC1 20458085 UHIQVPRCDRTUKV-UHFFFAOYSA-N 239.750 1.421 0 40 BDAB Cc1ccc(-n2ncc3nc(=O)[nH]cc32)cc1 32616595 PWTCPJBYAYLPNK-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB O=c1c(Cl)nnc2sc3ccccc3n12 347204 ISYKGOSWMJJOBE-UHFFFAOYSA-N 237.671 1.958 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)OCCO2 32765409 DWJIUUBLGMBVEW-UWVGGRQHSA-N 225.288 1.008 0 40 BDAB Cc1ccc(CN(C)[C@@H]2CCOC2=O)cc1 32904948 NYZODERYFFKTFF-GFCCVEGCSA-N 219.284 1.742 0 40 BDAB Cc1ncc(CO)c2c1NC(C)(C)OC2 518311 XMJZBWGXTXTWOJ-UHFFFAOYSA-N 208.261 1.561 0 40 BDAB biogenic CCc1ccc(C(=O)NCCOC)s1 2872887 JMFHRQRQDMIOPL-UHFFFAOYSA-N 213.302 1.687 0 40 BDAB CCOCCC(=O)NC1(C(=O)O)CCCCC1 37453587 SBYRZUYSVVQEQC-UHFFFAOYSA-N 243.303 1.317 0 40 BDAB CCN(C(=O)[C@@H]1C[C@H]1C(=O)O)c1ccccc1 37516612 CEAFTXCGSLKSQD-GHMZBOCLSA-N 233.267 1.760 0 40 BDAB CC(=O)c1nn(-c2ccccc2)c(=O)cc1C 1581614 BMCQBSWGDOFMAH-UHFFFAOYSA-N 228.251 1.744 0 40 BDAB CC(C)CCCCc1c[nH]c(=O)[nH]c1=O 1601493 YWXVIWXCRJRDDR-UHFFFAOYSA-N 210.277 1.432 0 40 BDAB CC(C)[C@]1(C2CCCC2)NC(=O)NC1=O 1695229 HMWSLXLLHGGXAQ-LLVKDONJSA-N 210.277 1.411 0 40 BDAB CCCCC(=O)Nc1nnc(CCOC)s1 3209274 VQHRMVNZAMOFGR-UHFFFAOYSA-N 243.332 1.856 0 40 BDAB CC[C@H](C)NC(=O)CCc1c(C)nn(C)c1C 54188231 FKPZKQXDAYVPJX-VIFPVBQESA-N 237.347 1.884 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1ccccc1 42511722 ONAZUGABWSLZRK-LLVKDONJSA-N 229.283 1.702 0 40 BDAB Clc1c2c(nc3ncnn13)CCCC2 34356005 GSHLWLOPCOCGFJ-UHFFFAOYSA-N 208.652 1.657 0 40 BDAB COC(=O)CSc1ccsc1C(=O)OC 1394816 MUZSGKGAQTZVNK-UHFFFAOYSA-N 246.309 1.800 0 40 BDAB COc1ccc2nc(C)cc(NCCO)c2c1 3289318 HOWVJJXVLJBFBU-UHFFFAOYSA-N 232.283 1.956 0 40 BDAB Cc1ccccc1-c1c[nH]c(=O)[nH]c1=O 44138834 IPMUINAENRMYMH-UHFFFAOYSA-N 202.213 1.039 0 40 BDAB CN1C(=O)[C@@]2(OC(=N)C(O)=C2O)c2ccccc21 104224719 VEVIWPQLUHHVFP-GFCCVEGCSA-N 246.222 1.193 0 40 BDAB CNC(=O)NCCNc1ccc2ccccc2n1 58226921 KPWFAEZHYNGIRG-UHFFFAOYSA-N 244.298 1.576 0 40 BDAB COC(=O)C(C)(C)NC(=O)/C=C/c1cccnc1 44911969 DIKWGTMWKIIGGJ-VOTSOKGWSA-N 248.282 1.163 0 40 BDAB CCCCC(=O)Nn1c(C)nnc1SC 106118403 SWTWDHKMRIDXEL-UHFFFAOYSA-N 228.321 1.569 0 40 BDAB COC(=O)NCCc1nc2ccccc2[nH]1 10381649 ASAQMFPKYXXOLN-UHFFFAOYSA-N 219.244 1.461 0 40 BDAB in-vitro C[S@@](=O)c1nncn1Cc1cccc(F)c1 58427861 PKAQOBCLRSTLBX-INIZCTEOSA-N 239.275 1.203 0 40 BDAB COC(=O)[C@H](C)NC(=O)C1CCCCC1 3359176 DINPVBNHISPFQB-QMMMGPOBSA-N 213.277 1.244 0 40 BDAB CCSc1ncc(CNCCCCO)cn1 62717335 SKHXSJTUCSVKCL-UHFFFAOYSA-N 241.360 1.451 0 40 BDAB CC(C)c1ccc(-n2cc[nH]c(=O)c2=O)cc1 21729619 ZKYKCBLDXBQDFI-UHFFFAOYSA-N 230.267 1.649 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)NC(C)C)C(=O)OC 2421881 HTOWRARNYBSJEI-BDAKNGLRSA-N 230.308 1.282 0 40 BDAB biogenic NCCc1cn2cc(Br)ccc2n1 11569904 HBOBAWMJIHVRRM-UHFFFAOYSA-N 240.104 1.598 0 40 BDAB in-vitro N[C@H]1CCOc2ccc(Cl)cc2[C@H]1O 62571392 JBXZVDCLOHBTJT-WCBMZHEXSA-N 213.664 1.483 0 40 BDAB O=C1CNC(=S)N1c1ccccc1Cl 3407900 DZKPCKCNHUKXTN-UHFFFAOYSA-N 226.688 1.561 0 40 BDAB in-vitro CC(C)[C@H](O)C(=O)OCc1ccccc1 14488974 XANDRLFOMIFEFY-NSHDSACASA-N 208.257 1.747 0 40 BDAB CCOCCCNC(=O)N(CC)CC 6636644 ULRFRPOKDCPZLK-UHFFFAOYSA-N 202.298 1.464 0 40 BDAB C/C=C/[C@@H]1O[C@@H]2C(=C[C@@H]1O)C(=O)O[C@@H]2/C=C/C 14884480 QXZDESIVIREXNJ-OWZAZIDKSA-N 236.267 1.119 0 40 BDAB CN(C)C(=O)c1ccc2ccccc2n1 5704642 SJGFVVGPTAFAQX-UHFFFAOYSA-N 200.241 1.937 0 40 BDAB COc1ccccc1CN[C@H](C)Cn1cncn1 67505008 ZHNZLGIFCKHGCM-LLVKDONJSA-N 246.314 1.465 0 40 BDAB COc1cccc(/C=C/C(=O)N(C)CC(=O)O)c1 16891291 WJOMVYWDNZNXOX-VOTSOKGWSA-N 249.266 1.251 0 40 BDAB COCC(=O)c1c(O)c2ccccc2oc1=O 8205889 PZFDGXJBWMIGTG-UHFFFAOYSA-N 234.207 1.328 0 40 BDAB Cc1cnc(OCC(F)(F)F)cc1N 133326487 DYSRMOQOBQBMOV-UHFFFAOYSA-N 206.167 1.913 0 40 BDAB O=C(O)CCc1nnc2cccc(Cl)n12 61714981 NPSUMCMFTVOQPF-UHFFFAOYSA-N 225.635 1.400 0 40 BDAB CN1C(=O)C[C@H](CN)[C@H]1c1ccccc1 95347712 VPJNCUJVFAIGTH-ZYHUDNBSSA-N 204.273 1.165 0 40 BDAB CCc1ccc(O)c(NC(=O)c2cc[nH]n2)c1 74826073 CFPSKQJJMABJRD-UHFFFAOYSA-N 231.255 1.930 0 40 BDAB CCC[C@H]1CCCN(CC2(CO)COC2)CC1 75109099 MQCJTJZCTMVGNB-ZDUSSCGKSA-N 241.375 1.898 0 40 BDAB CCCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408708079 NYPNOAASERMGKV-NSHDSACASA-N 248.326 1.433 0 40 BDAB CCNc1ncc(CNCc2ccccn2)cn1 62717563 NBHKGXZVARCGTC-UHFFFAOYSA-N 243.314 1.593 0 40 BDAB CN(C)c1nc(Cl)nc(NC(C)(C)C)n1 288964 AKAZTQKGNFIPHF-UHFFFAOYSA-N 229.715 1.801 0 40 BDAB biogenic O=C1OCCOc2c1cnc1cc(F)ccc21 64874573 JAFHUODPBLYJKD-UHFFFAOYSA-N 233.198 1.923 0 40 BDAB CC(C)C(=O)N1CCC[C@@H](Cc2ncccn2)C1 72361265 IOWNNRXHQYXSMD-LBPRGKRZSA-N 247.342 1.914 0 40 BDAB CC(C)Cn1cc(C[C@H]2C[C@H]2C(=O)O)cn1 217826958 WMFNSQNSSKOPKP-WDEREUQCSA-N 222.288 1.802 0 40 BDAB Cc1ccccc1CN(C)C(=O)[C@H](C)N 35206868 SPSYOXRVYWAZIB-JTQLQIEISA-N 206.289 1.301 0 40 BDAB CC[C@H](C)[C@H](N)CN1CCN(C(C)C)CC1 36190178 DDZMFNXEGLFZQJ-QWHCGFSZSA-N 227.396 1.386 0 40 BDAB COC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1 32098715 GYBYGFMCYASWNS-VXGBXAGGSA-N 235.283 1.107 0 40 BDAB COc1ccc(C2=NO[C@H](CN)C2)cc1OC 70434957 WGIBGJPLZYKVJO-VIFPVBQESA-N 236.271 1.156 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CNCC[C@@H]1C2 39093706 IBVSYGIDMGKDQZ-KCJUWKMLSA-N 212.293 1.263 0 40 BDAB COC(=O)c1ncc(-c2ccccc2)[nH]1 39075373 BYQZAOUFVJUSHG-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB Cc1cc([C@@H](C)O)cnc1N1CCN(C)CC1 72222559 KNXNQCRDKXFHLW-LLVKDONJSA-N 235.331 1.195 0 40 BDAB CCOC(=O)[C@H]1CCc2ccccc2[C@H]1O 34091320 BQOKNTVDUOXHFI-NWDGAFQWSA-N 220.268 1.846 0 40 BDAB CN1CCCC[C@@H]1c1cc(CCO)n(C)n1 72382177 WJEMDSULNSQOON-GFCCVEGCSA-N 223.320 1.112 0 40 BDAB COc1ccc(-c2oncc2CN)cc1 71508843 BEGKQTPYGVYDNN-UHFFFAOYSA-N 204.229 1.809 0 40 BDAB Cn1cc(-c2nn3c(C4CC4)nnc3s2)cn1 44901313 XWSTVHMNUVBIFO-UHFFFAOYSA-N 246.299 1.464 0 40 BDAB CN1CC[C@H](c2nnc(-c3cccnc3)o2)C1 49169668 IFKUIXNRCJEHFV-JTQLQIEISA-N 230.271 1.551 0 40 BDAB biogenic,in-vitro CSCCC(=O)N[C@@H](C)[C@@H]1CCCO1 40508981 JJQXAKHNFPVCRL-IUCAKERBSA-N 217.334 1.423 0 40 BDAB CCNC(=O)Nc1cccnc1N1CCCC1 48171919 APRZWIQCBZNMQM-UHFFFAOYSA-N 234.303 1.823 0 40 BDAB Cc1nnc(SC[C@@H]2CCCNC2)s1 43471778 PKKZEGKPROCHTQ-MRVPVSSYSA-N 229.374 1.938 0 40 BDAB NNCc1cc(F)ccc1C(F)(F)F 199546219 RIMOMOCNEMOZQT-UHFFFAOYSA-N 208.158 1.808 0 40 BDAB C[S@@](=O)c1ccc(-n2cccc2)nn1 40163934 GERJLLRCMXPILX-AWEZNQCLSA-N 207.258 1.005 0 40 BDAB O=C(NC1CCCC1)c1ccncc1F 86316610 YSKPHVVNYRHHPP-UHFFFAOYSA-N 208.236 1.893 0 40 BDAB C[C@](N)(Cc1ccc(Cl)cc1)C(=O)O 41227224 IVPYXMQYUYFSFC-JTQLQIEISA-N 213.664 1.685 0 40 BDAB O=c1[nH][nH]c(=O)c2c(-n3cccc3)cccc12 223812041 BYTYGHDKWMLWQY-UHFFFAOYSA-N 227.223 1.007 0 40 BDAB CCOC(=O)c1ccc(N2CCOCC2=O)cc1 90470739 FDEGFVOWCWOFOC-UHFFFAOYSA-N 249.266 1.227 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@H](CF)C2)o1 334806303 BNXGVCUCHYMMSE-SECBINFHSA-N 227.235 1.399 0 40 BDAB CCn1c(C)cc(C(=O)N2CC(CO)C2)c1C 97097973 YLRUVUCWAYZLQZ-UHFFFAOYSA-N 236.315 1.189 0 40 BDAB O=c1ccc2c([nH]1)CC[C@H](NC1CCOCC1)C2 96100539 LYPFSJODUAHWQV-LBPRGKRZSA-N 248.326 1.001 0 40 BDAB CC(C)CCC(=O)N1CC[C@H]2CCN(C)C[C@@H]21 95466159 RIASLJFEEIQWNZ-OLZOCXBDSA-N 238.375 1.975 0 40 BDAB Cc1ccccc1[C@@H](N)[C@@H](C)S(C)(=O)=O 96524792 SUJCGQFFOZYVNE-KOLCDFICSA-N 227.329 1.428 0 40 BDAB O=C(O)COc1ccc2c(c1)[C@H]1CCO[C@H]1O2 242495881 GRNDEINRLUPIRB-PELKAZGASA-N 236.223 1.372 0 40 BDAB Cn1cc(Nc2ccccc2)c(C(=O)O)n1 75627469 ATQBNDWOAWTPPU-UHFFFAOYSA-N 217.228 1.862 0 40 BDAB CCC(=O)NCc1nc(C)cc(N2CCCC2)n1 96120763 JFURMXLEWUXUDH-UHFFFAOYSA-N 248.330 1.411 0 40 BDAB Cc1cnc(N2CCC(n3ccnn3)CC2)nc1 97235365 UKCNHMYRDSCGAX-UHFFFAOYSA-N 244.302 1.218 0 40 BDAB CSCCC(=O)N[C@H](C)[C@H]1CCCO1 40508988 JJQXAKHNFPVCRL-RKDXNWHRSA-N 217.334 1.423 0 40 BDAB CCCc1nc(C)c(C(=O)NCC(=O)O)s1 95399192 PEWZRNQBEJEAJQ-UHFFFAOYSA-N 242.300 1.218 0 40 BDAB COc1ccc(C)cc1C(=O)COC(C)=O 196083623 IYRHRCGGRUADTJ-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB CC(C)(C)OC(=O)N1CCOC2(CC(=O)C2)C1 306625765 HAXMQLQEAARTBD-UHFFFAOYSA-N 241.287 1.355 0 40 BDAB NC(=O)c1cc(Cl)cn(-c2ccccc2)c1=O 5200544 XUPMKOHPSONMGP-UHFFFAOYSA-N 248.669 1.590 0 40 BDAB aggregator CC1(C)[C@@H]2CC[C@@]1(C)C1=NNC(=S)N[C@H]12 5497044 FCMQBUDYIOJDQG-BUYFANAVSA-N 223.345 1.645 0 40 BDAB COCCN1CNc2nc3ccccc3n2C1 5981668 XURQYLKNWZBQQE-UHFFFAOYSA-N 232.287 1.325 0 40 BDAB NC(=O)[C@H]1CCCN1C(=O)/C=C\c1ccccc1 12417503 MERXNPGGVHZRDJ-JLVNDZCYSA-N 244.294 1.176 0 40 BDAB O=C(c1ccccc1)[C@@H](O)n1ccnc1 13207570 WWULMBKBWNVCGO-LLVKDONJSA-N 202.213 1.257 0 40 BDAB C[C@H](O)CNC(=O)CCC1CCCCC1 35107724 IHIWOODSNIUAHL-JTQLQIEISA-N 213.321 1.844 0 40 BDAB COc1ccc(C)cc1CN(C)[C@H](C)C(N)=O 7691854 WNZPVWVNMSHQQW-SNVBAGLBSA-N 236.315 1.309 0 40 BDAB CN(C)c1ccc(NC(=O)c2ccccn2)cn1 22327075 ITMYAARAUADJLT-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB COCCNC(=O)c1ccccc1SC 33702362 UJXBJSXRVVACRT-UHFFFAOYSA-N 225.313 1.785 0 40 BDAB O=C(NCc1nnc2n1CCCC2)c1ccco1 41141110 ZPNQRZSXFBXNKH-UHFFFAOYSA-N 246.270 1.137 0 40 BDAB C=CC(=O)Nc1ccc(N2CCOCC2)nc1 37008218 LHAYQUXWFIHSAB-UHFFFAOYSA-N 233.271 1.043 0 40 BDAB COCCN[C@H](C)c1nc2ccccc2c(=O)[nH]1 57369650 VHFIXBPJUUYVMZ-SECBINFHSA-N 247.298 1.220 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCCNc1ncccn1 40088538 WIQNYTZMOJBXOP-LLVKDONJSA-N 246.314 1.361 0 40 BDAB COc1ccc(C(=O)N2CCCC2)cc1N 20155902 VRINGIOCZBUXTK-UHFFFAOYSA-N 220.272 1.513 0 40 BDAB in-vitro CCOC(=O)c1nn(-c2ccccc2)cc1C=O 20272113 LUXQUZWWWWBKFW-UHFFFAOYSA-N 244.250 1.862 0 40 BDAB in-vitro CC(C)C(=O)Nc1ccc(N2CCOCC2)nc1 20360288 OBJDCSRHCXNTOC-UHFFFAOYSA-N 249.314 1.513 0 40 BDAB CC1(C)Cc2ccccc2/C(=C/C(N)=O)N1 100647818 PZZCIOGSQRXPIF-XFFZJAGNSA-N 216.284 1.437 0 40 BDAB biogenic O=C1NCCN[C@@H]1c1c(F)cccc1Cl 51924958 VIYLXNFYRCGFHP-SECBINFHSA-N 228.654 1.240 0 40 BDAB in-vitro CCOc1ccc(=O)n(-c2ccccc2)n1 343570 ZRUARQMQSNEISF-UHFFFAOYSA-N 216.240 1.631 0 40 BDAB CCCN1C(=O)N[C@]2(O)C(=O)c3ccccc3[C@@H]12 506335 OGSCCHLAARGDSZ-ZWNOBZJWSA-N 246.266 1.048 0 40 BDAB NCCCn1nc(-c2ccccc2)ccc1=O 33420620 YSPMOKARTYZIID-UHFFFAOYSA-N 229.283 1.259 0 40 BDAB c1cncc(-c2noc([C@@H]3CCCO3)n2)c1 78950 IXUZHUCKVDFNJJ-VIFPVBQESA-N 217.228 1.983 0 40 BDAB C[C@H](Nc1cc(F)c(F)c(F)c1)C(=O)O 61096621 ADCJGLWSLYPFEU-BYPYZUCNSA-N 219.162 1.989 0 40 BDAB O=C1CC[C@@H](COC(=O)c2ccccc2)O1 12375938 HZLYSMGNNYHFQU-JTQLQIEISA-N 220.224 1.549 0 40 BDAB CC(=O)O[C@@H](C(=O)N1CCCC1)c1ccccc1 481013 GWYDONMVCVYYES-CYBMUJFWSA-N 247.294 1.913 0 40 BDAB CCCn1nnnc1NC(=O)C(C)(C)C 569435 DCYFKISVVSXRNJ-UHFFFAOYSA-N 211.269 1.068 0 40 BDAB c1ccc([C@]23CCCN2CCCN3)cc1 19329194 NAKGVDHHANMIQD-ZDUSSCGKSA-N 202.301 1.929 0 40 BDAB Cc1cc(=O)n(-c2ccc(Cl)cc2)c(=O)o1 2510921 YSJANYVUTLZBQN-UHFFFAOYSA-N 237.642 1.753 0 40 BDAB O=C(CSc1ncccn1)N1CCCC1 801444 WWDRXOKJTYLWTB-UHFFFAOYSA-N 223.301 1.191 0 40 BDAB CCOC(=O)NCC(=O)N[C@H]1CCCC[C@@H]1C 42463880 SFUYLSGCFYNBDJ-UWVGGRQHSA-N 242.319 1.427 0 40 BDAB CCOC(=O)[C@H](C)NC(=O)C(C)(C)CC 54403905 DBVMCBKTHDWGHS-QMMMGPOBSA-N 215.293 1.490 0 40 BDAB CCCCCNC(=O)C(=O)Nc1ccccc1 6427647 ZSVQRSHHTXEJME-UHFFFAOYSA-N 234.299 1.932 0 40 BDAB CC[C@H](C)NC[C@H](O)COc1ccccc1 6440689 KPWWZNXTPVTMJE-RYUDHWBXSA-N 223.316 1.814 0 40 BDAB Cc1cccc(NC(=O)CN2CCCC2=O)c1 7914492 HVUYAFTXCZJQAE-UHFFFAOYSA-N 232.283 1.556 0 40 BDAB CC(C)(C)OC(=O)N1Cc2nc[nH]c2C1 12506798 NMISNVXMWMBRGM-UHFFFAOYSA-N 209.249 1.660 0 40 BDAB O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@@]45[C@@H]3C3C6[C@@H](C=C[C@H]64)[C@]15[C@H]32 104290602 KCTVTMCORKVROT-BMSXOTDGSA-N 242.318 1.042 0 40 BDAB Cc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)cc1 57352844 VQOXTWONLMBUSN-PWSUYJOCSA-N 233.267 1.599 0 40 BDAB Nc1cccnc1NCc1ccccn1 20278658 PQYWRHJKOWSNPL-UHFFFAOYSA-N 200.245 1.671 0 40 BDAB CC[C@@H](C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 22123212 JDLXWZOSNRKHLR-MXWKQRLJSA-N 213.321 1.916 0 40 BDAB CCCCNC(=O)c1ccc2c(c1)NC(=O)CO2 60664235 YFIXEKJUEAPQAD-UHFFFAOYSA-N 248.282 1.547 0 40 BDAB C[C@H]1CCCC[C@@H]1N(C)c1ccc2nnnn2n1 12923887 GYFPUYFTYRFKKD-UWVGGRQHSA-N 246.318 1.534 0 40 BDAB Cc1cccc2c(C[C@H](N)C(=O)O)coc12 83009360 SQWYJFQYOCIPIG-JTQLQIEISA-N 219.240 1.696 0 40 BDAB COc1cccc(CN2CCC[C@H]2C(=O)O)c1 3747842 GAVWJLAMGCSUFS-LBPRGKRZSA-N 235.283 1.744 0 40 BDAB Cc1cccc([C@@H]2CNC[C@H]2C(=O)O)c1 4241622 UDNDGSKOCKZZPN-WDEREUQCSA-N 205.257 1.383 0 40 BDAB O=C(O)CCNC(=O)CCC(=O)c1ccccc1 4219094 AXWVDNBRCWUIRN-UHFFFAOYSA-N 249.266 1.240 0 40 BDAB CSc1nnnn1CCc1cccs1 65592120 IAQMLWMMDLICDR-UHFFFAOYSA-N 226.330 1.699 0 40 BDAB CC(C)[C@H](C)N[C@H](C(N)=O)c1ccc(F)cc1 14221057 WOVSGMPFFGTZLR-CABZTGNLSA-N 238.306 1.986 0 40 BDAB COc1c(OC)c2cccc(OC)c2[nH]c1=O 14684896 OKUQNQUSANXMTM-UHFFFAOYSA-N 235.239 1.554 0 40 BDAB O=NN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 4792835 CHDRKXLGYLONOZ-JTQLQIEISA-N 238.268 1.485 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@@H](C)C2)c(C)c1 88059163 YFOHUPWSRULHJR-LBPRGKRZSA-N 232.327 1.737 0 40 BDAB COc1ccc(F)cc1CS[C@H](C)C(N)=O 96403366 MJXGKBHBIRRRRG-SSDOTTSWSA-N 243.303 1.941 0 40 BDAB Cc1ccc(-c2cc3[nH]nc(N)c3c(=O)[nH]2)cc1 68754802 SBFLZFYJPVFUPY-UHFFFAOYSA-N 240.266 1.809 0 40 BDAB CCN(CC(C)(C)O)C(=O)[C@H]1CC=CCC1 81746477 DVYJECPZHVYEAH-NSHDSACASA-N 225.332 1.962 0 40 BDAB C[C@H](O)CN1CCN(CC2CCCC2)CC1 69697996 WTILYKNBSBINNI-LBPRGKRZSA-N 226.364 1.175 0 40 BDAB CC(C)c1noc([C@@H](C)NCCn2cccn2)n1 69902338 UYQNQVCENCSBEK-SNVBAGLBSA-N 249.318 1.740 0 40 BDAB CONC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 119331123 CUFKSRWWPCNTGK-NKWVEPMBSA-N 240.225 1.968 0 40 BDAB O=C(NC1CCCC1)OC[C@H]1CCCCN1 87314704 HIFDOJBJIARSMR-LLVKDONJSA-N 226.320 1.797 0 40 BDAB Cc1cccc(N2CCC[C@H](CCC(N)=O)C2)n1 97096597 MJVRDIOJASUIIO-GFCCVEGCSA-N 247.342 1.872 0 40 BDAB CCOC(=O)[C@H](CC)c1csc(N)n1 87493581 ZKPUWDUVLLOOQK-ZCFIWIBFSA-N 214.290 1.782 0 40 BDAB NOCc1ccc(F)cc1Br 86335654 GGVKWNHQHOZRNX-UHFFFAOYSA-N 220.041 1.979 0 40 BDAB in-vitro Cc1cccc(C2=NO[C@H](C(=O)O)C2)c1 20594066 QVASRSHRUVGMMM-JTQLQIEISA-N 205.213 1.573 0 40 BDAB CC(C)(C)OC(=O)N(CCO)C1CC1 36129921 QWWWFYYRBILKJN-UHFFFAOYSA-N 201.266 1.378 0 40 BDAB Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)O)o1 62701934 XBWTYUFUHAXXJS-SECBINFHSA-N 223.228 1.164 0 40 BDAB OCCc1cn(-c2ccc(Cl)c(F)c2)nn1 52221144 SHQVKHZWVWYBJK-UHFFFAOYSA-N 241.653 1.595 0 40 BDAB Cc1cnc(N2CCCNCC2)nc1Cl 79439992 JANXLZYVTIKIAN-UHFFFAOYSA-N 226.711 1.238 0 40 BDAB Cc1ccc(N2CC[C@H](c3n[nH]cc3C)C2)nn1 72382088 CVYKGISSQVCULI-NSHDSACASA-N 243.314 1.810 0 40 BDAB Cc1ccc(OC[C@H](O)CNC2CC2)cc1 32013892 KBIBJYVJLZKCSO-GFCCVEGCSA-N 221.300 1.487 0 40 BDAB O[C@H]1C[C@H]2O[C@H]2[C@@H]1COCc1ccccc1 34482390 LPHHAQDOQOLDFK-XQHKEYJVSA-N 220.268 1.351 0 40 BDAB N[C@H]1CCCN(Cc2ccc(O)cc2)C1 38539862 JPAGPIYHOBHMCB-NSHDSACASA-N 206.289 1.315 0 40 BDAB O=C(O)Cc1cc(=O)oc2ccc(O)cc12 38343277 BFHNQOMHFVJCPF-UHFFFAOYSA-N 220.180 1.126 0 40 BDAB in-vitro Cc1n[nH]c(COc2ccccc2O)n1 78506819 QQXVJARQNALLBH-UHFFFAOYSA-N 205.217 1.398 0 40 BDAB O=C(O)Cc1ccc(OC[C@H]2CO2)cc1 39344023 PAYGWDOCZMSKLL-JTQLQIEISA-N 208.213 1.091 0 40 BDAB in-vitro COc1ccccc1[C@H]1CN(C)C[C@@H]1N 216434990 RBSOSCGVVTWKBK-MNOVXSKESA-N 206.289 1.052 0 40 BDAB C[S@](=O)c1nncn1CC1CCCC1 71899935 YLZXOWSSCKHDGK-CQSZACIVSA-N 213.306 1.206 0 40 BDAB Clc1ccc(CNC[C@@H]2CCCN2)cn1 72203713 DQSUQDDMLRERFZ-JTQLQIEISA-N 225.723 1.577 0 40 BDAB N[C@@H]1CCC[C@H]1Oc1ccncc1Cl 131617847 FVXUEHJXTZTOSR-PSASIEDQSA-N 212.680 1.994 0 40 BDAB Cn1nc(N)cc1C(=O)Nc1cccc(F)c1 72338199 LGAQDHZURJRSNE-UHFFFAOYSA-N 234.234 1.394 0 40 BDAB Cc1nc2nccc(-c3ccc(O)cc3)n2n1 40175415 QGCJIBRCIVLWTE-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB CC(=O)N1CCC[C@@H](c2nccnc2Cl)C1 72343895 ZBYSDWUBONRWRL-SECBINFHSA-N 239.706 1.856 0 40 BDAB N=C(N)c1ccc(F)cc1Br 199752521 RRGAUSQIDFTLSZ-UHFFFAOYSA-N 217.041 1.872 0 40 BDAB COC(=O)[C@@H](CN)Cc1cc(F)c(F)c(F)c1 62706072 FZQBFZQBXQAESY-SSDOTTSWSA-N 247.216 1.394 0 40 BDAB Brc1ccc(NC2CC2)nn1 83321036 NYHBLFJJEGMXRQ-UHFFFAOYSA-N 214.066 1.813 0 40 BDAB O=C(O)c1ccn2c(C3CCC3)nnc2c1 83991528 NGIYDYRVHOZGLP-UHFFFAOYSA-N 217.228 1.695 0 40 BDAB N[C@@H]1COc2cc(Br)ccc2C1 82351177 PENWOCORUAEMTR-QMMMGPOBSA-N 228.089 1.711 0 40 BDAB O=c1cc(-c2cccnc2)nc(C2CC2)[nH]1 44119323 SCEDJWUBZBVCLU-UHFFFAOYSA-N 213.240 1.709 0 40 BDAB COC(=O)[C@@H](C)NC(=O)[C@H]1C[C@H]1c1ccco1 96473917 WSQIXTZIEXMPNB-HLTSFMKQSA-N 237.255 1.061 0 40 BDAB Cc1ccc(-c2c(N)cnn2CCO)cc1 96527545 XKEIPGSEUZFWTD-UHFFFAOYSA-N 217.272 1.433 0 40 BDAB c1cnc2c(c1)CNCCN2Cc1ccncc1 96260856 UIXSHZMWJOGNPD-UHFFFAOYSA-N 240.310 1.586 0 40 BDAB Cc1cccc(C(=O)N2CC[C@H]3NC(=O)C[C@@H]32)c1 96245654 HJGOEJJBFJSQTC-NEPJUHHUSA-N 244.294 1.098 0 40 BDAB O=C([C@H]1CCCCN1CC1CC1)N1CCCC1 95418508 YHGCKTADJNMRDW-CYBMUJFWSA-N 236.359 1.873 0 40 BDAB O=C(O)c1[nH]nnc1Nc1ccc(F)cc1 96517199 DFLYJURQODYSDT-UHFFFAOYSA-N 222.179 1.386 0 40 BDAB OC[C@H](NCCN1CCCCC1)c1ccccc1 97049695 YWFHFNRELUHPNL-HNNXBMFYSA-N 248.370 1.796 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2ccccc2O)n1 95534702 QNDSYVPYARQCKL-JTQLQIEISA-N 232.287 1.833 0 40 BDAB CCOCC(=O)NC[C@@]1(C)CCCC[C@H]1O 96450823 VRXZKJVXSQKLNW-ZYHUDNBSSA-N 229.320 1.080 0 40 BDAB CNc1cc([C@@H]2CCCN2C)nc(C)n1 257252893 JWONDWWDFHERKM-JTQLQIEISA-N 206.293 1.593 0 40 BDAB Cc1cc2c(c(=O)n1CCO)C=CC(C)(C)O2 257261715 LINKKTPWLUPYDV-UHFFFAOYSA-N 235.283 1.333 0 40 BDAB N#C[C@H](Cc1ccc(F)cc1F)C(=O)O 379737641 LKRPEENNIIRZAJ-ZETCQYMHSA-N 211.167 1.732 0 40 BDAB Nc1ccc(-c2cnn3c2OCCC3)cc1 623284983 MSGUOYAZJIBXBV-UHFFFAOYSA-N 215.256 1.915 0 40 BDAB CCn1cc(-c2cn(C(C)C)nn2)cn1 656440164 NFDYVAVDGRBYMU-UHFFFAOYSA-N 205.265 1.742 0 40 BDAB C[C@@H](Cc1ccsc1)N1CCc2nn[nH]c2C1 668791338 IJNPAHVXQBHIAO-VIFPVBQESA-N 248.355 1.856 0 40 BDAB O=C([C@H]1CCOC1)N1CCC[C@@H](n2ccnc2)C1 69872506 GQDBAMYACCSREX-NWDGAFQWSA-N 249.314 1.083 0 40 BDAB CC(=O)OC[C@H]1O[C@@H](C)CC[C@@H]1OC(C)=O 91252172 AOHDVRJVJZIHEC-BKDNQFJXSA-N 230.260 1.049 0 40 BDAB O=[S@](c1ccc(Cl)nn1)C(F)(F)F 91252856 FJMXURFZJOTVCK-ZDUSSCGKSA-N 230.598 1.757 0 40 BDAB CC(=O)NCC(=O)N1CC[C@]2(CC[C@@H](C)C2)C1 97081693 XXPFWAMZBVJZNN-MFKMUULPSA-N 238.331 1.161 0 40 BDAB C[C@H](SCC(=O)N1CCCCC1)[C@@H](C)O 79073018 RUMXZKBXPZMOKG-ZJUUUORDSA-N 231.361 1.501 0 40 BDAB CC(=O)OCC[S@](=O)Cc1ccccc1 5664033 OASAKJGXEUAGSE-OAHLLOKOSA-N 226.297 1.498 0 40 BDAB C[C@@H]1C(=O)O[C@@H](C(Cl)(Cl)Cl)N1C 5808402 MXPCYMUHJPBPQQ-WUJLRWPWSA-N 232.494 1.560 0 40 BDAB Nc1ccccc1C(=O)OCC(=O)N1CCCC1 6896514 UEBRAMMIQRSPLX-UHFFFAOYSA-N 248.282 1.048 0 40 BDAB CCNC(=O)c1cc2ccccc2oc1=O 3135975 LXQXAOSGSSGKAA-UHFFFAOYSA-N 217.224 1.543 0 40 BDAB CCOC(=O)c1cc(OC)cc(OC)c1C=O 5592847 VXKXQDIEAAKRIS-UHFFFAOYSA-N 238.239 1.693 0 40 BDAB Cc1ncnc2[nH]c([C@@H](O)c3ccccc3)nc12 8616397 XHMFKAYOYDAMBJ-NSHDSACASA-N 240.266 1.743 0 40 BDAB Cc1ccc(NCCNC(=O)C(C)(C)C)nn1 35597910 ANWYRXWLQGLBIX-UHFFFAOYSA-N 236.319 1.359 0 40 BDAB CCC(CC)C(=O)NC[C@](C)(COC)OC 575613126 PQJPXTVHJWIKIK-GFCCVEGCSA-N 231.336 1.590 0 40 BDAB Cc1nn(Cc2ccncc2)c(=O)n1C(C)C 585651247 LTEQZHNBUTUXFD-UHFFFAOYSA-N 232.287 1.377 0 40 BDAB CC(=O)Nc1cc(-c2ccc(C)cc2)n[nH]c1=O 20198602 LLHGDYTZMZQPGF-UHFFFAOYSA-N 243.266 1.704 0 40 BDAB Cc1cccc(OCCN2CCC[C@H]2C(N)=O)c1 32751346 SHUTUWYJUGFSTB-ZDUSSCGKSA-N 248.326 1.324 0 40 BDAB CN(C)C(=O)[C@]1(C)CSC(=S)S1 380098 YHHOFQXAEPVSBU-ZETCQYMHSA-N 221.372 1.598 0 40 BDAB Cc1ccc(C(=S)NCC(=O)O)cc1 390423 VRLAAHXKYIZRKL-UHFFFAOYSA-N 209.270 1.345 0 40 BDAB O=C(O)CSc1nnc(-c2cccs2)o1 421930 DDAZVWRCOLWHLI-UHFFFAOYSA-N 242.281 1.975 0 40 BDAB CC(C)C(=O)Nc1nnc(-c2ccccn2)[nH]1 47343329 JHOJYHNZANMGMT-UHFFFAOYSA-N 231.259 1.461 0 40 BDAB O=C(NCC1(O)CCC1)Nc1nccs1 78644266 FOFATSJEFLSTPJ-UHFFFAOYSA-N 227.289 1.180 0 40 BDAB COCc1cccc(NC(=O)c2nc[nH]n2)c1 4715087 SCBLDOBFKBKLBU-UHFFFAOYSA-N 232.243 1.203 0 40 BDAB C[C@@H](CNC(=O)c1ccccc1)n1cncn1 4988357 WKOKJOHHXQNRER-JTQLQIEISA-N 230.271 1.269 0 40 BDAB CC(C)NC(=O)C(=O)N[C@H]1CCCC[C@H]1C 8221982 NMMCXSLNSWNIHD-ZJUUUORDSA-N 226.320 1.206 0 40 BDAB Cc1nc2ncnn2c(N)c1-c1ccc(F)cc1 9290001 ROTOUBQOWGBKPJ-UHFFFAOYSA-N 243.245 1.821 0 40 BDAB c1cnc(N2CCO[C@@H]3CCCC[C@H]32)nc1 107150729 USLFZHAQIXFRAG-GHMZBOCLSA-N 219.288 1.624 0 40 BDAB CC[C@@H](N)c1ccccc1OCC(=O)N(C)C 22218399 MUYZGWJXMVGEPW-LLVKDONJSA-N 236.315 1.563 0 40 BDAB O=C(CSCc1ccco1)NC1CC1 3264596 GIISZJRFENMDRM-UHFFFAOYSA-N 211.286 1.791 0 40 BDAB COC(=O)C1=CCCCCC(=O)[C@@H]1C(=O)OC 104098344 DJRWOECTOCFORD-SNVBAGLBSA-N 240.255 1.018 0 40 BDAB Cc1cc(C)n(CCC(=O)Nc2ccncc2)n1 27969191 BDYXSSMOHKCHGG-UHFFFAOYSA-N 244.298 1.924 0 40 BDAB Cc1csc(C(=O)N2C[C@H]3C[C@H]2C(=O)O3)c1 101453309 PAWGIMDGLAHYCJ-SFYZADRCSA-N 237.280 1.196 0 40 BDAB O=C(O)[C@H]1CCCN(c2ncnc3c2CCC3)C1 61275944 XNICGYGQOCPEPK-VIFPVBQESA-N 247.298 1.266 0 40 BDAB Sc1nncn1-c1ccc2c(c1)OCCO2 2380636 XOGSWMRNIXQQGI-UHFFFAOYSA-N 235.268 1.327 0 40 BDAB CC(C)CCNC(=O)/C=C/c1cnn(C)c1 48333503 PMMNQHHGFJHHJT-SNAWJCMRSA-N 221.304 1.596 0 40 BDAB O=NN1CCC[C@@H]1c1cncc(C(=O)O)c1 22065318 LHWMJVSDDYACRF-SECBINFHSA-N 221.216 1.598 0 40 BDAB in-vitro Cc1cc(C(=O)Nc2ccc(F)cn2)n(C)n1 103013673 SHLWKQQLSQZCOK-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB Cc1n[nH]c(=O)nc1NCCCc1ccccc1 11903675 NIECLCZVKIGMLJ-UHFFFAOYSA-N 244.298 1.518 0 40 BDAB CCOC(=O)CC(=O)c1ccc(Cl)nc1 38813179 GDJNNARPYCGJSG-UHFFFAOYSA-N 227.647 1.871 0 40 BDAB Cc1cn2nc(N3CCC[C@@H]3CO)sc2n1 63507522 YIXFIHCXRCJBIV-MRVPVSSYSA-N 238.316 1.060 0 40 BDAB CCCCNC(=O)c1cc2c([nH]c1=O)CCC2 49551403 AMVTXMGSDIYXCY-UHFFFAOYSA-N 234.299 1.394 0 40 BDAB CN(C)Cc1nn(C)c(N)c1-c1cccc(F)c1 26511949 GJBQUOYADCNOKV-UHFFFAOYSA-N 248.305 1.870 0 40 BDAB COCCCNC(=O)Cc1cccs1 5669767 DUSRMJDTYAZYQX-UHFFFAOYSA-N 213.302 1.443 0 40 BDAB CCCN(CCO)C[C@H](O)c1ccc(F)cc1 66346147 ZNWURPCTDJOZAV-ZDUSSCGKSA-N 241.306 1.563 0 40 BDAB Cc1cccc(N2C(=O)CN(C)C2=S)c1C 6787381 AVNSLERGXGGDRG-UHFFFAOYSA-N 234.324 1.867 0 40 BDAB CC/C=C/CCn1cnc(C(=O)OC)n1 186116289 WQUVBFMZVODYLA-SNAWJCMRSA-N 209.249 1.421 0 40 BDAB Cc1ccc(F)c(NC(=O)C2=COCCO2)c1 15317142 FYJTXTKIRKOALY-UHFFFAOYSA-N 237.230 1.961 0 40 BDAB O=C(Nc1ccncc1)c1ccc2nccn2c1 68386039 NFVSUHRTXCLFJS-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB O=C(O)c1ccnc(NC[C@@H]2CCCO2)c1 19845275 CRDJTFDOELBGNW-VIFPVBQESA-N 222.244 1.371 0 40 BDAB COc1ccc2c(c1)cc(C=O)c(=O)n2C 8039539 AHJZBLOCNWNCMB-UHFFFAOYSA-N 217.224 1.360 0 40 BDAB O=C(O)c1ccc(C(=O)OCCCCO)cc1 82104103 QOBMQTZOKFYGNH-UHFFFAOYSA-N 238.239 1.314 0 40 BDAB in-vitro CCCc1nccn1CC(=O)NC(C)C 70424202 FWGBXRLNAAZJSM-UHFFFAOYSA-N 209.293 1.360 0 40 BDAB CC1(C)OC[C@H](COC(=O)C2CCCC2)O1 95450750 QSRCXKOSJTXLCH-JTQLQIEISA-N 228.288 1.871 0 40 BDAB CCC(C)(CC)C(=O)N[C@@H](C)C(=O)OC 95944826 FGSSWEONNNJKHS-QMMMGPOBSA-N 215.293 1.490 0 40 BDAB CCO[C@@H](C)c1noc(-c2cnsn2)n1 89985595 FNMXUGHGBQLWMK-YFKPBYRVSA-N 226.261 1.686 0 40 BDAB Cc1noc(C)c1CC(=O)NCc1ccccn1 28200180 FULGOTPCLWTFLU-UHFFFAOYSA-N 245.282 1.545 0 40 BDAB CC[C@H](NC(=O)COC)c1ccc(OC)cc1 60796798 GOGXKDMAPYDATN-LBPRGKRZSA-N 237.299 1.909 0 40 BDAB CCCC[C@@H]1C[C@H](O)CN1CCOC 217881772 BXTVTPFYUDYCPX-MNOVXSKESA-N 201.310 1.258 0 40 BDAB CN[C@H](C)[C@@H](OC(C)=O)c1ccccc1 32196120 WCDSTFHSWVDGPD-BXKDBHETSA-N 207.273 1.899 0 40 BDAB CN(C)c1ncc(C(=O)O)cc1Br 38540516 MYIIRNZKQHYMMU-UHFFFAOYSA-N 245.076 1.608 0 40 BDAB Cc1cc([C@@H]2CCCN2)cnc1N(C)C 72218602 LPNLTCJKWYWBOO-NSHDSACASA-N 205.305 1.881 0 40 BDAB CSc1nc(Cl)cc(N[C@H]2CCNC2)n1 72203392 OBXNLLGHSIPVFG-LURJTMIESA-N 244.751 1.626 0 40 BDAB CNCc1ccc(I)nc1 72225941 NFJYISAVYYJWKS-UHFFFAOYSA-N 248.067 1.406 0 40 BDAB CS(=O)(=O)Nc1ccc(N2CCCC2)cc1 70237805 CKMOLPUPYOJHAY-UHFFFAOYSA-N 240.328 1.658 0 40 BDAB CCN1CCN(C(=O)Cc2cccs2)CC1 35316479 PCGGRVBNAVWQNH-UHFFFAOYSA-N 238.356 1.455 0 40 BDAB CC(C)(O)CNC(=O)Cc1ccc(F)cc1 36111254 WFYAQRGXTSXMEB-UHFFFAOYSA-N 225.263 1.255 0 40 BDAB C[C@H](CC(=O)N1CCOCC1)[C@@H]1CCCCN1 72208221 CQIWEMXKIGUBDA-NEPJUHHUSA-N 240.347 1.014 0 40 BDAB Nc1c(C(=O)O)cnc2cc(F)ccc12 47913052 NWWNOKZSLAWADK-UHFFFAOYSA-N 206.176 1.654 0 40 BDAB CCONC(=O)c1ccc2c(c1)OCO2 12735695 NSMBTDDBHCFODX-UHFFFAOYSA-N 209.201 1.097 0 40 BDAB COc1ccc2c(c1)NC(=O)C(C)(C)O2 84772422 ZVVIQXPYJRZWCD-UHFFFAOYSA-N 207.229 1.805 0 40 BDAB COc1ccc(CC(=O)N(C)OC)cc1 40443012 XWQPEGPTJMQQCZ-UHFFFAOYSA-N 209.245 1.258 0 40 BDAB Cc1nnn2ccc(Br)cc12 83297275 ADRRYEGAXRHLFB-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CC(C)(C)OC(=O)CSc1nncs1 47822963 FSXDGCXMCFRWSD-UHFFFAOYSA-N 232.330 1.972 0 40 BDAB CCNC(=O)N1CCO[C@@H](Cc2ccccc2)C1 85473070 GGADBGWCMCCILX-ZDUSSCGKSA-N 248.326 1.659 0 40 BDAB Nc1cc(N)cc(-c2n[nH]c(-c3ccco3)n2)c1 40169648 YMTPDHWQNAVZBC-UHFFFAOYSA-N 241.254 1.896 0 40 BDAB COC(=O)[C@@]12C[C@@H]1C(=O)c1cc(F)ccc1O2 85392953 DPMOBOCMRVWCJX-PRHODGIISA-N 236.198 1.333 0 40 BDAB C[C@@H](O)c1cn(Cc2ccccc2)cn1 148134582 WVYGFXSYKZVHID-SNVBAGLBSA-N 202.257 1.985 0 40 BDAB O=C(Nc1nnc2n1CCCC2)c1ccco1 97236395 RZSUAUIDLCPVCR-UHFFFAOYSA-N 232.243 1.460 0 40 BDAB CO[C@H]1COC2(CCN(CC3CC3)CC2)C1 96048146 VQNZPLDKSBGMOO-GFCCVEGCSA-N 225.332 1.666 0 40 BDAB CCCc1nccn1CCOC(=O)N(C)C 97098614 KXVUXDRDMRERBN-UHFFFAOYSA-N 225.292 1.534 0 40 BDAB Cc1nc(C2(N[C@H]3CCSC3)CCC2)no1 96494754 QZOWGLMUNMHYGL-VIFPVBQESA-N 239.344 1.852 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCC2(CCCN2)CC1 96075380 MAGYHAFKSNABKM-QWRGUYRKSA-N 222.332 1.387 0 40 BDAB O=[n+]1[nH]c(=Nc2ccccc2)[nH]c2ccccc21 368108276 QARWFFWDTPXKKV-UHFFFAOYSA-N 239.258 1.643 0 40 BDAB COC[C@H]1CCN1C(=O)c1cncc(F)c1 294429944 SIQGRXSQBCYAOZ-SNVBAGLBSA-N 224.235 1.082 0 40 BDAB COC(=O)CCC(=O)c1ccc(F)cc1OC 575357593 NNGYEDRYWDVODN-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB Cc1nsc(C)c1Cn1ccncc1=O 902397787 NLIWMEWTGJAOGF-UHFFFAOYSA-N 221.285 1.365 0 40 BDAB c1n[nH]cc1CN1CCn2nc(C3CC3)cc2C1 932602348 CBLZBWWQKJGGNV-UHFFFAOYSA-N 243.314 1.499 0 40 BDAB COCCCCNCC1CCOCC1 52172571 KHYLJRZCKQKJMW-UHFFFAOYSA-N 201.310 1.429 0 40 BDAB CCSc1nncn1-c1ccc(OC)nc1 78412764 UMNIRJFMYHZCNP-UHFFFAOYSA-N 236.300 1.783 0 40 BDAB O=C(c1ccc(Cl)nc1)N1CCCOCC1 59950496 VMJABSUDALATNS-UHFFFAOYSA-N 240.690 1.598 0 40 BDAB O=C(O)[C@@H]1CCc2nc3ncccc3cc2C1 1888843340 OHFFTNWWEVKEIW-SECBINFHSA-N 228.251 1.819 0 40 BDAB CC[C@H](C)[C@@H](C)C(=O)Nc1n[nH]c(OC)n1 97079779 UCPMDNYUOVGZEZ-NKWVEPMBSA-N 226.280 1.434 0 40 BDAB O=C(NC1CCOCC1)N1CC[C@H](CF)C1 883160022 CGJZPLSMWDEVLD-SECBINFHSA-N 230.283 1.166 0 40 BDAB CCCCNC(=O)N[C@H](C)c1cn[nH]c1 89954753 NVDOHKFDYUHDRB-MRVPVSSYSA-N 210.281 1.570 0 40 BDAB C[C@H]1CN(c2ccc(C3CC3)nn2)C[C@@H](C)O1 1888843622 HSUPYWGSRMJKOC-AOOOYVTPSA-N 233.315 1.968 0 40 BDAB NCCc1ccc2c(Br)[nH]nc2c1 213098165 NNPGXEMDZAIMMX-UHFFFAOYSA-N 240.104 1.827 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)C[C@@H]1F 606301388 SBWZFGAKGSRORE-BIIVOSGPSA-N 247.266 1.712 0 40 BDAB CCOC(=O)c1cnc2cnc(Cl)cn12 259941591 CNONMADHJQAEAI-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB O=c1nc(NC2CCCCCC2)cn[nH]1 11903609 DRKXFIKHESKIFT-UHFFFAOYSA-N 208.265 1.300 0 40 BDAB O=C(O)[C@H](O)Cc1ccc(Cl)cc1 32009967 HWVHXAYPEXNZSZ-MRVPVSSYSA-N 200.621 1.328 0 40 BDAB Nc1nccnc1C(=O)Nc1cccc(F)c1 21217019 VUXKYSPYHMPXON-UHFFFAOYSA-N 232.218 1.450 0 40 BDAB CCn1nccc1CN(C)C(=O)c1ccco1 28219044 PJHVABOMVPYBHV-UHFFFAOYSA-N 233.271 1.768 0 40 BDAB O=Cc1ccc(OCCCN2CCNCC2)cc1 19798086 XDVSRSZZQVJLNF-UHFFFAOYSA-N 248.326 1.173 0 40 BDAB C=Cn1ncc(CN2CCC[C@@H](CO)C2)c1C 72397868 SQFCHFOSRBSOKI-GFCCVEGCSA-N 235.331 1.496 0 40 BDAB CCC(=O)N1CCCc2ccc(N)cc21 20182739 FHXQZHXXDAXQKS-UHFFFAOYSA-N 204.273 1.958 0 40 BDAB in-vitro C[C@H](NC(=O)C(C)(C)C)C(=O)NCC1CC1 40493583 HOYJRWBWEJBMJJ-QMMMGPOBSA-N 226.320 1.063 0 40 BDAB N[C@@H]1C(=O)Nc2cc(Br)ccc21 100600512 LITSJFHQYPBQDX-ZETCQYMHSA-N 227.061 1.401 0 40 BDAB COC[C@H](C)NC(=O)c1c(C)noc1C(C)C 21555904 RVAZVHKNYAWSRO-QMMMGPOBSA-N 240.303 1.871 0 40 BDAB CN(C(=O)c1ccc(F)cc1F)[C@H]1CCNC1 37539666 GUVOUWSDBNUCFK-VIFPVBQESA-N 240.253 1.399 0 40 BDAB Cc1cc(-c2ccc(=O)n(CCN)n2)c(C)o1 77010667 ZRQTZTJOECKXSR-UHFFFAOYSA-N 233.271 1.079 0 40 BDAB C[C@H](O)CCN(C)c1cncc(Cl)n1 78418384 QDADMTKAROTBRW-ZETCQYMHSA-N 215.684 1.337 0 40 BDAB COc1ccc(CC(=N)N)c(OC)c1OC 1442850 KFFWGNIQKSNDNU-UHFFFAOYSA-N 224.260 1.191 0 40 BDAB CCCC[C@H]1CCC[C@]12NC(=O)NC2=O 1665194 CREVDNMDTCQREG-KWQFWETISA-N 210.277 1.555 0 40 BDAB CCNC[C@H](O)Cc1ccc(OCC)cc1 1672741 HKYZLIIHRQZPDD-GFCCVEGCSA-N 223.316 1.598 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C(=O)C1=O 2048184 AMOUGNHQQAQEIZ-VIFPVBQESA-N 203.241 1.234 0 40 BDAB COc1cccc(NC(=O)CCNC(C)=O)c1 23198505 BDEHGONMTAMUTC-UHFFFAOYSA-N 236.271 1.160 0 40 BDAB O=c1[nH]c(O)nc2c(Cl)cc(Cl)cc12 4428952 VOIFPEGZIPOIGK-UHFFFAOYSA-N 231.038 1.936 0 40 BDAB N[C@H](Cc1ccccc1Cl)c1nn[nH]n1 6513886 OJXKIZZSNAOBFE-MRVPVSSYSA-N 223.667 1.096 0 40 BDAB Cc1occc1C(=O)N[C@H](C)Cn1ccnc1 42513017 TUSGEHQKBMOAJJ-SECBINFHSA-N 233.271 1.603 0 40 BDAB Fc1ccc(F)c2c1O[C@H]1CNC[C@H]1O2 34084422 GYKCNGKCSFNDLB-OCAPTIKFSA-N 213.183 1.076 0 40 BDAB C[C@H]1CN([C@@H](C(N)=O)c2ccccc2)C[C@@H](C)O1 24032273 DVXKHGUBWPDDAM-NTZNESFSSA-N 248.326 1.322 0 40 BDAB Oc1ccccc1C1(O)C2[C@H]3C4CC5[C@H]3C1[C@H]5[C@H]42 104202084 UUNXFWHRVDDFIT-FEKIAMBISA-N 240.302 1.968 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)Nc1nncs1 1311814 MZJJWONPWRYCNB-QMMMGPOBSA-N 249.295 1.944 0 40 BDAB CC(C)(C)NC(=O)N[C@@H](C(=O)O)C(C)(C)C 35390560 RAAPXVRHYBAJQU-ZETCQYMHSA-N 230.308 1.583 0 40 BDAB C[C@H]1CCc2ccccc2N1CC(=O)NC(N)=O 12737168 AAMZOMCCIVOOJA-VIFPVBQESA-N 247.298 1.023 0 40 BDAB CN(C(=O)NCCCC(C)(C)CO)C1CCC1 86405596 KYMDERYSCIPYHO-UHFFFAOYSA-N 242.363 1.979 0 40 BDAB O=C([C@@H]1CCCO1)N1CC[C@H]2CCCC[C@@H]21 89818688 YIHCVDLXQGMVJM-WOPDTQHZSA-N 223.316 1.957 0 40 BDAB C[C@@H](C(N)=O)N1CCC[C@H](C(F)(F)F)C1 58888924 CXDKRRJBNWRLPC-BQBZGAKWSA-N 224.226 1.135 0 40 BDAB Cn1ccs/c1=N\C(=O)c1ccco1 23656807 PLPWTHYXNMXUKP-KTKRTIGZSA-N 208.242 1.421 0 40 BDAB Oc1nnc(Br)c(=S)[nH]1 2473633 XTDLORUYXBJXDJ-UHFFFAOYSA-N 208.040 1.002 0 40 BDAB COC(=O)CCN1C[C@H]2CCC[C@H](C2)C1 62709946 UHBCTVLVGNABLA-PHIMTYICSA-N 211.305 1.672 0 40 BDAB O=C(O)c1nnc2c(Cl)cc(Cl)cn12 39947452 IDYNUTOANPAAMF-UHFFFAOYSA-N 232.026 1.734 0 40 BDAB Cc1ccc(-c2nnn[nH]2)c(Br)c1 39937518 BPORZXGZZWMOSR-UHFFFAOYSA-N 239.076 1.938 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCCOCC1CC1 66067774 NZBVEIRSFYYKTR-ONGXEEELSA-N 211.305 1.575 0 40 BDAB O=C(c1ccc(OCC2CC2)cc1)N1CC(O)C1 95412725 FNCKZVSMKRLPBF-UHFFFAOYSA-N 247.294 1.292 0 40 BDAB Cc1[nH]ccc1C(=O)N[C@H]1CCC[C@]1(C)CO 95427201 RIIUWLPRXHKHCY-WCQYABFASA-N 236.315 1.604 0 40 BDAB CCNC(=O)CN1CC[C@H](OCCC(C)C)C1 83689202 VXRBODKKNIOQFZ-LBPRGKRZSA-N 242.363 1.260 0 40 BDAB CNC(=S)N1CCCc2ccccc21 16191280 JFRAMXSEOJQOLZ-UHFFFAOYSA-N 206.314 1.944 0 40 BDAB Cc1nc(NC(=O)c2cccc(C)c2C)n[nH]1 69515904 SQLWYTBRYIXDNF-UHFFFAOYSA-N 230.271 1.982 0 40 BDAB CC[C@H]1CCCCN1Cc1cc(N)nn1C 408716425 MVDZBJBKZRVKRG-JTQLQIEISA-N 222.336 1.767 0 40 BDAB CCNS(=O)(=O)c1cc(C)ccc1C 9995930 YVZMUUCESQFSMI-UHFFFAOYSA-N 213.302 1.602 0 40 BDAB CCc1nsc(NC[C@@H]2CCC[C@H]2O)n1 84234141 OKICPNUSJHTPID-JGVFFNPUSA-N 227.333 1.673 0 40 BDAB O=C(O)[C@@H]1C[C@@H](c2ccccc2)CCN1 74203022 SDOBJMPXVWEBMO-QWRGUYRKSA-N 205.257 1.607 0 40 BDAB Cc1nc(NC(=O)N(C)[C@@H](C)CO)sc1C 89562626 NYXIMWFEDYYEBE-LURJTMIESA-N 243.332 1.604 0 40 BDAB C[C@H]1CN(C(=O)[C@@H](N)c2ccccc2)CCCO1 61920326 GBJUGRJCSKLNMQ-AAEUAGOBSA-N 248.326 1.324 0 40 BDAB CCn1nccc1-c1nc(C2CCNCC2)no1 229018567 KKFHBBHNIRPGKH-UHFFFAOYSA-N 247.302 1.420 0 40 BDAB c1cn(-c2cnc([C@@H]3CCCNC3)cn2)cn1 72386549 QMIBXJIJRMRNHD-SNVBAGLBSA-N 229.287 1.129 0 40 BDAB O=C(Nc1ccc2cncn2c1)[C@H]1CCCCO1 1558590661 VSSJBRMALVKCKA-GFCCVEGCSA-N 245.282 1.842 0 40 BDAB CCCNc1ncc(CNCCOC)cn1 62717703 WGFUDRQCEBOTOE-UHFFFAOYSA-N 224.308 1.035 0 40 BDAB COC(=O)COc1cc(N=O)ccc1O 35074919 DBNNAXWTYFWUBK-UHFFFAOYSA-N 211.173 1.342 0 40 BDAB O=C1NCCC[C@H]1Cc1ccc(F)cc1 36373039 YZHUFKNGGSTLGQ-JTQLQIEISA-N 207.248 1.894 0 40 BDAB CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)CS1 35572351 WBGSEGFGHVFBQZ-RNFRBKRXSA-N 203.307 1.538 0 40 BDAB CNC(=O)c1coc(Br)c1 32779903 UHKDFTPBULNVRL-UHFFFAOYSA-N 204.023 1.402 0 40 BDAB CCS(=O)(=O)C[C@H](C(=O)O)C1CCCC1 217763377 HUYWCIGRAZWYFN-VIFPVBQESA-N 234.317 1.312 0 40 BDAB CC(C)(CC(=O)NCc1ccccc1)C(=O)O 77370661 GUCGFVJHVCRGBL-UHFFFAOYSA-N 235.283 1.804 0 40 BDAB CCC(CC)(CNC1=NCCCCN1)OC 521396910 CTYOHMXYAYERMP-UHFFFAOYSA-N 227.352 1.521 0 40 BDAB CC(C)[C@H](NCCc1ccccc1)C(=O)O 35390879 ALHZDGLEZWHHFP-LBPRGKRZSA-N 221.300 1.928 0 40 BDAB Cn1ncc(-c2ccccc2)c1C(=O)O 75395032 BNJPPGUQUVZCBA-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CO 218901447 SOIWSLKMPXBQFY-YUMQZZPRSA-N 201.266 1.282 0 40 BDAB O=C(CN1CCCC1=O)N1CCCCCCC1 32727136 RRSKRGGKSFSWKO-UHFFFAOYSA-N 238.331 1.402 0 40 BDAB O=C1C[C@@H](N2CCOCC2)c2ccccc21 31719401 IRZZHMWCASJZSQ-GFCCVEGCSA-N 217.268 1.646 0 40 BDAB COC(=O)c1cn(-c2ccc(OC)cc2)cn1 34204277 GOBMSHHVZHPTDX-UHFFFAOYSA-N 232.239 1.668 0 40 BDAB Cc1c(C(=O)NC2CCCCC2)cnn1C 48420629 QPXGUNPORLAQIO-UHFFFAOYSA-N 221.304 1.791 0 40 BDAB CN(Cc1ccccc1F)C(=O)c1cnccn1 40457411 NXQHCSXEUWPYOL-UHFFFAOYSA-N 245.257 1.888 0 40 BDAB CS(=O)(=O)Oc1cccc(Cl)c1O 228981383 UAVZPXKZOFROGZ-UHFFFAOYSA-N 222.649 1.384 0 40 BDAB CCCc1nc(Cl)cc(C(=O)OC)n1 85391081 GVVNRZSMNXUECY-UHFFFAOYSA-N 214.652 1.869 0 40 BDAB CNC(=O)CCn1ncc2cc(C)ccc21 40758595 LCCRHORZBGRJGC-UHFFFAOYSA-N 217.272 1.481 0 40 BDAB O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CO1 95096950 MDVSOUWIOZLXHS-ZXCPCRMDSA-N 237.686 1.868 0 40 BDAB CC(C)(C)C(=O)N1CC[C@H](n2ccnn2)C1 239808059 KFHVYBJMZAGVEL-VIFPVBQESA-N 222.292 1.098 0 40 BDAB FC(F)(F)[C@]1(OCC2CC2)CCNC1 96529918 SKLKFVZYBMIMLZ-QMMMGPOBSA-N 209.211 1.707 0 40 BDAB CC[C@@](Cl)(C(=O)C1CC1)S(C)(=O)=O 96518419 NCTBOOCEOGQQLA-QMMMGPOBSA-N 224.709 1.355 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)c1cccc(N)c1 96524829 SXINRXGUKVZZGX-GZMMTYOYSA-N 242.344 1.092 0 40 BDAB C/C=C(/C)C(=O)N1CC[C@](C)(C(=O)O)C1 97231264 LBCNDVYEXMWSME-OHYQPGSNSA-N 211.261 1.276 0 40 BDAB CN(C)CCNCc1cnn(C2CCCC2)c1 256050061 CMKKNUPQYWRIQU-UHFFFAOYSA-N 236.363 1.649 0 40 BDAB O[C@@H]1CO[C@H]2C[C@@H]1N1CCc3cccc2c31 257308054 TVFRKEDMBHCCIR-TUAOUCFPSA-N 217.268 1.254 0 40 BDAB Cc1cc(CCNC(=O)c2cccs2)nn1C 253407283 VUOUNBMWJVTOLE-UHFFFAOYSA-N 249.339 1.763 0 40 BDAB OCc1c(C(F)(F)F)cc(F)nc1F 675050783 YOIBBRWZDDHRSD-UHFFFAOYSA-N 213.105 1.871 0 40 BDAB CCNC(=O)c1cn2c(C)cccc2n1 32819390 OHHDEXCGSPDATP-UHFFFAOYSA-N 203.245 1.392 0 40 BDAB CC(C)(C)OC(=O)N1CCSC[C@@H]1CN 71478967 DDVWZKBCRRKHPY-QMMMGPOBSA-N 232.349 1.298 0 40 BDAB in-vitro Nc1cc2c(Br)c[nH]c2cn1 953080791 WCZZLLLKJVDSDG-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB CC(C)N1CCN(C[C@@H]2CCOC2)CC1 47705330 AJUIWUZYIHGESF-LBPRGKRZSA-N 212.337 1.049 0 40 BDAB O=C(O)c1cc(-c2ccc3c(c2)CCO3)no1 37362425 YLZWIRUONYPDCZ-UHFFFAOYSA-N 231.207 1.975 0 40 BDAB in-vitro Cc1cccc(NC(=O)N2CCOC[C@H]2C)n1 97142795 JZBQKBDJFFLLML-SNVBAGLBSA-N 235.287 1.643 0 40 BDAB CCc1nncn1CCNC[C@@H]1C[C@H]2C=C[C@H]1C2 101543947 NIOOMRSYZYPXBY-AVGNSLFASA-N 246.358 1.642 0 40 BDAB O=C(c1cccc(F)c1)N1CC(N2CCCC2)C1 898616561 NOUZELWVVCLORM-UHFFFAOYSA-N 248.301 1.746 0 40 BDAB C[C@H]1CCCN(C(=O)[C@H](N)Cc2ccccc2)C1 19515424 UCMNLKPYMLZNLP-GXTWGEPZSA-N 246.354 1.815 0 40 BDAB NC(=O)CCNCc1ccccc1Cl 19736867 QRFDCILODKNAHH-UHFFFAOYSA-N 212.680 1.305 0 40 BDAB Cc1cn[nH]c1[C@]1(C)CN(CC2CC2)CCO1 205679135 RVBJPWITZUSFHD-ZDUSSCGKSA-N 235.331 1.676 0 40 BDAB CC(C)OC(=O)c1ncccc1C(=O)O 20272728 ISSPPDIMZKGLKN-UHFFFAOYSA-N 209.201 1.345 0 40 BDAB in-vitro COCCCNC(=O)c1ccc(OC)c(F)c1 36392140 ADOKVVJROULRNV-UHFFFAOYSA-N 241.262 1.601 0 40 BDAB CCOC(=O)CCC(=O)N(C)c1ccccc1 40160766 RZPOISSSAWCRAR-UHFFFAOYSA-N 235.283 1.993 0 40 BDAB C[C@H]1CN(C(=O)c2ccc3c(c2)CCO3)CCO1 32471183 FMPBSDJKJAVLEW-JTQLQIEISA-N 247.294 1.482 0 40 BDAB COc1cccc(C(=O)N2CCCC2)c1 284712 WMEQIJXKEGOFTK-UHFFFAOYSA-N 205.257 1.931 0 40 BDAB C[C@H](/C=C/C(=O)O)COC[C@H](C)/C=C/C(=O)O 87491341 FDUBMLURRHGVRD-BNCPEGEKSA-N 242.271 1.557 0 40 BDAB CN1C=CC(c2ccccc2)=C[C@@H](N)C1=O 76914440 XOPXUVCFZFAYJC-GFCCVEGCSA-N 214.268 1.383 0 40 BDAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(C)=O 1691723 GNJZUBXXMQSPRM-CQSZACIVSA-N 244.294 1.804 0 40 BDAB CCOc1ncc(Cl)c(OCC)n1 1718952 MQFCNDOUXGOCKO-UHFFFAOYSA-N 202.641 1.927 0 40 BDAB CCCC(=O)Nc1nnc(CCOC)s1 3209272 DYFQSQHRTDFUOH-UHFFFAOYSA-N 229.305 1.466 0 40 BDAB N=c1nc(SCCC(=O)O)ss1 4373447 NCUAKUWJWFYWMG-UHFFFAOYSA-N 222.316 1.251 0 40 BDAB O=C(OCCC1CCNCC1)c1ccco1 42768444 BVOJEFQFZLGIQA-UHFFFAOYSA-N 223.272 1.826 0 40 BDAB CCCc1nc(C)ncc1C(=O)OCC 8700228 HGCRMXNQSAARKC-UHFFFAOYSA-N 208.261 1.914 0 40 BDAB Cc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1 20134336 OWWHSCHWTMBPTH-UHFFFAOYSA-N 230.223 1.444 0 40 BDAB CC(C)(C)[C@@H](NC(=O)C1CCOCC1)C(=O)O 35390115 XLCSUFZYBLABPT-VIFPVBQESA-N 243.303 1.029 0 40 BDAB CN1CCC(N(C)CC[C@H]2CCCNC2)CC1 51918877 BAQISSFLFFFDPD-CYBMUJFWSA-N 239.407 1.402 0 40 BDAB FC(F)(F)c1nc([C@@H]2CCCNC2)no1 62256924 YWPTWUKWNVTFMK-RXMQYKEDSA-N 221.182 1.555 0 40 BDAB CC[C@@H](C)C(=O)Nc1ccc(-n2cnnn2)cc1 12737075 SKUJBXGSOKVDMF-SECBINFHSA-N 245.286 1.647 0 40 BDAB CNC(=O)COC(=O)c1ccc(C(C)C)cc1 3316918 YBVRJEFBRIZPGJ-UHFFFAOYSA-N 235.283 1.713 0 40 BDAB CC(C)C(=O)Nc1ccc(NC(N)=S)cc1 62716735 BGVJCOTWWLPOLC-UHFFFAOYSA-N 237.328 1.937 0 40 BDAB CCN1CCc2c(nc(C(C)C)n2C)C1 69520987 AWOOQMNHHPDOID-UHFFFAOYSA-N 207.321 1.922 0 40 BDAB Cc1cc(C(=O)CCC(N)=O)c(C)s1 58191900 CJMQYKDXWDTOOD-UHFFFAOYSA-N 211.286 1.813 0 40 BDAB C[C@@H](C[C@H](O)c1ccco1)NCc1cnn(C)c1 95448849 GQFCMFZSXRZVGF-JQWIXIFHSA-N 249.314 1.615 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)C1CC1)C(=O)OC 59628048 ZTTPMVKZFWSXLS-APPZFPTMSA-N 213.277 1.100 0 40 BDAB Cc1ccc([C@]2(C)CC(=O)NC2=O)cc1 36929130 ZOERMGLGLIDJMC-LBPRGKRZSA-N 203.241 1.299 0 40 BDAB in-vitro NC[C@H](CO)Cc1cc(F)ccc1F 37228256 IQMMHOQEGBMMTK-SSDOTTSWSA-N 201.216 1.075 0 40 BDAB in-vitro NC(=O)CN1CCC[C@H]1Cc1ccc(F)cc1 48658855 OQYXYPVJYMEFDY-LBPRGKRZSA-N 236.290 1.318 0 40 BDAB O=S(=O)(c1ccc(O)cc1)C(F)F 4525404 FQRQISUKOIQYDW-UHFFFAOYSA-N 208.185 1.389 0 40 BDAB O=C(O)CSC1=N[C@@H]2CCCC[C@H]2N1 19735425 PSGCOWVFMMHSBP-RNFRBKRXSA-N 214.290 1.075 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)no1 4748865 FCFPJXRECBSPBD-RKDXNWHRSA-N 224.260 1.232 0 40 BDAB NC(=O)COc1cccc(Cl)c1Cl 5747191 CXAZWEVQYPGTPJ-UHFFFAOYSA-N 220.055 1.858 0 40 BDAB CCCOc1ccc(/C=C\C(N)=O)cc1 5851899 CHIQQAYROXPEDQ-YVMONPNESA-N 205.257 1.974 0 40 BDAB Cn1cc([C@H]2CCCN2CCCCO)cn1 71797138 BZJZULTYOWCMJH-GFCCVEGCSA-N 223.320 1.330 0 40 BDAB CC(C)(C)OC(=O)NS(=O)(=O)C1(C)CC1 90636259 BFMJHMKIHKLBET-UHFFFAOYSA-N 235.305 1.393 0 40 BDAB Cn1cnc2c1NC[C@H](C(F)(F)F)C2 110751013 GLORIRWQDFZSPP-RXMQYKEDSA-N 205.183 1.567 0 40 BDAB COC(=O)[C@@H]1CCCN1[C@H]1C=CCCC1 71909440 FAWPDEGHSRIFNV-QWRGUYRKSA-N 209.289 1.733 0 40 BDAB N[C@H](CCc1cc(F)cc(F)c1)C(=O)O 95749197 FBFLLXPTFAGZMT-SECBINFHSA-N 215.199 1.309 0 40 BDAB NS(=O)(=O)Cc1cc(Cl)ccc1F 75771996 JZYWLNRXGBOQSJ-UHFFFAOYSA-N 223.656 1.268 0 40 BDAB in-vitro CCC(=O)N1CCOC[C@@H]1c1nccc(C)n1 72383303 DPEPDDWABIWRNV-SNVBAGLBSA-N 235.287 1.095 0 40 BDAB C[C@@H]1COCCN1C(=O)C[C@H](N)c1ccccc1 35776548 JZBDSRKPLBFWNK-YPMHNXCESA-N 248.326 1.324 0 40 BDAB CCOC(=O)[C@@H](N)[C@](C)(CC)N(CC)CC 72210567 XYINXNDVJREPAP-PWSUYJOCSA-N 230.352 1.387 0 40 BDAB N=C(N1CCC2(CC1)OCCO2)C(F)(F)F 675007603 XFGUQECIFITDDH-UHFFFAOYSA-N 238.209 1.365 0 40 BDAB CSc1nccc(OC[C@H]2CCCN2)n1 72203073 JOVYXUWBSMNYJZ-MRVPVSSYSA-N 225.317 1.329 0 40 BDAB CC(C)OCCCN[C@H]1CCC[C@@H]1N 218873819 ARDDYTTVTDFFBK-QWRGUYRKSA-N 200.326 1.271 0 40 BDAB CN(C(=O)c1cccs1)C1CCNCC1 36282874 KHSPRTAUQLXIGX-UHFFFAOYSA-N 224.329 1.572 0 40 BDAB Cn1c2c(c3cc(N)ccc31)[C@@H](C(=O)O)CC2 217911090 YLENFHVQFPUEGA-QMMMGPOBSA-N 230.267 1.875 0 40 BDAB CCS(=O)(=O)[C@H]1[C@H](CO)[C@@H]1c1ccccc1 218027786 LNPABLZLDPMIGA-WOPDTQHZSA-N 240.324 1.196 0 40 BDAB NCCOC[C@H]1CCCN(Cc2ccccc2)C1 79390683 SDYPBBWJWPZUGW-HNNXBMFYSA-N 248.370 1.874 0 40 BDAB CCOC(=O)c1noc(C2CCOCC2)n1 71047577 IWESVMRLRDWDSO-UHFFFAOYSA-N 226.232 1.140 0 40 BDAB CS(=O)(=O)C[C@H](O)c1ccc(Cl)cc1 49574278 KENDIZHKCOWEJO-VIFPVBQESA-N 234.704 1.418 0 40 BDAB O=C1CN(CC2(F)CC2)[C@@H]2CCCC[C@@H]2N1 527511063 SLCPQNCGDPUQSR-VHSXEESVSA-N 226.295 1.232 0 40 BDAB CNC(=N)N[C@@H](C)c1ccc(C)c(F)c1 87370829 PTBRRXAERXUXPJ-QMMMGPOBSA-N 209.268 1.939 0 40 BDAB Cc1cccc(C(=O)NCCc2c[nH]cn2)c1 13640592 HBFLSBIGVRROPQ-UHFFFAOYSA-N 229.283 1.691 0 40 BDAB CCn1nc(C)cc1CNC(=O)c1cccnc1 226752296 VLQQBGNZIBIWNI-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB O=C([C@@H]1CCCCCN1)N1CCSCC1 80993529 RCKGHPJJUJBJEA-JTQLQIEISA-N 228.361 1.094 0 40 BDAB CO[C@@H]1CCNC[C@H]1Cc1ccccc1 221533426 STQIQBUGUSIZFH-CHWSQXEVSA-N 205.301 1.854 0 40 BDAB CC(=O)N1C(=O)[C@H](C)N(C(C)=O)c2ccccc21 82238024 RPVSRWBHJWJCPC-QMMMGPOBSA-N 246.266 1.321 0 40 BDAB COC(=O)c1ccc(Br)nc1C=O 225736754 GFUKCSCIVWEESL-UHFFFAOYSA-N 244.044 1.443 0 40 BDAB COC(=O)Cc1cc(F)cc(F)c1F 95730374 DLOWPFORKNRRTQ-UHFFFAOYSA-N 204.147 1.819 0 40 BDAB O=C(O)c1cc(OCC2CCC2)ccn1 98214177 WHCJROVYQBRWKC-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB NC(=S)c1cccnc1Br 230477903 WVXQTNYHOYNGPD-UHFFFAOYSA-N 217.091 1.478 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1c1ccc(O)cc1 95399830 RDJWJOONWSEMHN-NSHDSACASA-N 241.312 1.489 0 40 BDAB COCCN1CC[C@@H](O)[C@@H]1Cc1ccccc1 96200037 HJFFKKKKYSNFMV-UONOGXRCSA-N 235.327 1.311 0 40 BDAB O=C(O)[C@@H]1CNc2c(cnn2C2CCCC2)C1 96515832 QCVOSYUFEIPWFI-VIFPVBQESA-N 235.287 1.667 0 40 BDAB C[C@H](O)[C@@H](C)SCC(=O)Nc1cccnc1 96430294 PPDIRPKGTACJHP-DTWKUNHWSA-N 240.328 1.523 0 40 BDAB Cc1nc(Cn2ccc([C@H](C)O)n2)oc1C 97377611 NBUMTJPYNGKNOF-QMMMGPOBSA-N 221.260 1.590 0 40 BDAB CCS(=O)(=O)c1c[nH]nc1C1CC1 96510065 KSZJVZGFFQPZDB-UHFFFAOYSA-N 200.263 1.081 0 40 BDAB O=C(c1ccncc1)N1CC[C@H](c2ncon2)C1 245180707 ZHKOTNIMFPDHND-JTQLQIEISA-N 244.254 1.094 0 40 BDAB CN(C)C(=O)c1ccccc1-n1cc(CN)cn1 257284407 PCOQKPIKXMQNLS-UHFFFAOYSA-N 244.298 1.033 0 40 BDAB CC[C@@H]1Cc2c(N)ccc(C(=O)O)c2O1 616567647 IHNMGUBEJBRQJC-ZCFIWIBFSA-N 207.229 1.681 0 40 BDAB CN(C(=O)C1(O)CCC1)c1ccc(F)cc1 274600967 DTCUYUKAGQORRH-UHFFFAOYSA-N 223.247 1.704 0 40 BDAB CCN1N=C(c2cccc(OC)c2)[C@@H](C)C1=O 634584409 BDKRMZSKEDQNNQ-SECBINFHSA-N 232.283 1.898 0 40 BDAB CC(=O)[C@@H]1CCN(c2ncc(F)cn2)C1 390826484 MHHQAVAIIZQXBU-MRVPVSSYSA-N 209.224 1.031 0 40 BDAB CCOC(=O)c1c2ccocc-2oc1=O 147557095 UKGPGCWSLKSVHE-UHFFFAOYSA-N 208.169 1.514 0 40 BDAB biogenic CNCCC1CCN(C2CCN(C)CC2)CC1 70188737 HSIUAGQVRUHXFE-UHFFFAOYSA-N 239.407 1.402 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC(F)C1 953062837 VIKMVBLQBMIBIN-KAVNDROISA-N 247.266 1.712 0 40 BDAB Cc1ccc(F)c(NC(=O)[C@@H](C)n2cncn2)c1 44576258 DQUUDUXFZGKZEK-SECBINFHSA-N 248.261 1.925 0 40 BDAB CC[C@@H](N)C(=O)N(C)Cc1cccs1 36871722 AIJPTOUCRCMAGW-SECBINFHSA-N 212.318 1.444 0 40 BDAB in-vitro COCC(=O)N[C@H](C)c1ccc(F)cc1 46868690 OLELHHXRVJXPNT-MRVPVSSYSA-N 211.236 1.649 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@@H]2C1 83339325 LDCZQGWHLLGWAH-GHMZBOCLSA-N 240.347 1.853 0 40 BDAB CCc1cccc(N(C#N)CC(=O)OC)c1 83825612 QVWRCRBHCVIOMY-UHFFFAOYSA-N 218.256 1.709 0 40 BDAB CCN1CCC[C@H]1CNC(=O)C(C)(C)C 41975027 OVNBGAHZCQBPPN-JTQLQIEISA-N 212.337 1.633 0 40 BDAB O=C(CCn1cnnc1)Nc1ccccc1 95438552 KPDPFEFXGVEYEI-UHFFFAOYSA-N 216.244 1.307 0 40 BDAB O=C([C@@H]1CCCO1)N1CC[C@H](OCC2CC2)C1 390830238 JQXPGCPPUULIOQ-RYUDHWBXSA-N 239.315 1.193 0 40 BDAB O=C(CC1=CCS(=O)(=O)C1)c1ccccc1 5899522 XOICIRPECRLVOT-UHFFFAOYSA-N 236.292 1.614 0 40 BDAB Cc1cccc(CSc2nncn2N)c1 5605884 PQHPENUJZSDEGK-UHFFFAOYSA-N 220.301 1.593 0 40 BDAB CCn1cc(C(=O)O)c(=O)c2cccc(F)c21 16837748 ROYHFHJBEQYVLC-UHFFFAOYSA-N 235.214 1.859 0 40 BDAB CC(C)C(=O)N1CCO[C@@H](c2ccccn2)C1 205700253 MABUYGZQCVVPNK-GFCCVEGCSA-N 234.299 1.638 0 40 BDAB O=C(NCc1ccco1)[C@@H]1CCc2[nH]cnc2C1 225509614 QFXNYRTWCFDCIM-SECBINFHSA-N 245.282 1.424 0 40 BDAB Cc1ccc(NC(=O)C(=O)NC(C)C)cc1F 5251219 VBHXICSFSLHMRY-UHFFFAOYSA-N 238.262 1.597 0 40 BDAB COC(=O)C(=O)c1cc(F)c(F)cc1F 219834423 WMTBQUVJQKSQLH-UHFFFAOYSA-N 218.130 1.460 0 40 BDAB CCNC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100182981 MRILMGAHRZCJRD-VXGBXAGGSA-N 225.288 1.244 0 40 BDAB CC(C)n1c(C2CC=CC2)nn(C)c1=O 585652334 YPGICRKBILFLJM-UHFFFAOYSA-N 207.277 1.596 0 40 BDAB CCCC(=O)NCc1ccc(N(C)C)nc1 40510861 HGJWQJQRDAAROC-UHFFFAOYSA-N 221.304 1.564 0 40 BDAB O=c1[nH]c2ccccc2n1[C@H]1CCCNC1 34593750 WNCXNXMCYPQBPT-VIFPVBQESA-N 217.272 1.254 0 40 BDAB c1ccn2c(CNC3CCCC3)nnc2c1 20185275 AUEYIMOVHPKMHJ-UHFFFAOYSA-N 216.288 1.762 0 40 BDAB O=C(NCCCN1CCCCC1)c1ccncc1 40465425 FTDOVNPRPQCGIT-UHFFFAOYSA-N 247.342 1.687 0 40 BDAB NC(=O)c1nc(-c2ccccc2)sc1C(N)=O 1595637 MCDDGOXYHULKSQ-UHFFFAOYSA-N 247.279 1.008 0 40 BDAB Cc1cc(NC(=O)[C@H](C)S[C@H](C)CO)on1 79096572 MRUANHJVMZRXIE-SFYZADRCSA-N 244.316 1.424 0 40 BDAB CCOC(=O)[C@H]1C(=O)C(=O)O[C@@H]1C(CC)CC 4791844 ZWKCGNQETJWJBZ-WCBMZHEXSA-N 242.271 1.096 0 40 BDAB CCn1nc(C)c(CNc2nc(C)no2)c1C 97045274 MUOJMCDKENTFOA-UHFFFAOYSA-N 235.291 1.823 0 40 BDAB CCCCCNC(=O)C(=O)NCc1ccncc1 6596742 MOGVLCNZFDYUEP-UHFFFAOYSA-N 249.314 1.004 0 40 BDAB O=C(NC1CC1)c1ncn(-c2ccccc2)n1 48001464 OHYUPIZIUYSGPR-UHFFFAOYSA-N 228.255 1.160 0 40 BDAB CNS(=O)(=O)c1ccc(C)cc1Cl 25365463 OFZGRMUBIACBAY-UHFFFAOYSA-N 219.693 1.557 0 40 BDAB CCCc1nc(CNC(=O)c2cccnc2)no1 9974814 AICMEAYRNOYGNS-UHFFFAOYSA-N 246.270 1.347 0 40 BDAB CC[C@]1(C)NC(Nc2ccc(OC)cc2)=NC1=O 58245134 KFVOXDMNIBCIOE-ZDUSSCGKSA-N 247.298 1.762 0 40 BDAB CCCn1nnc(-c2cccc(N)c2)n1 113703054 ISXGZUWCVZWQGW-UHFFFAOYSA-N 203.249 1.332 0 40 BDAB O=C(Nn1cnc2ccccc21)[C@@H]1CCCO1 28079391 KCVGOUOBPNCRKH-NSHDSACASA-N 231.255 1.285 0 40 BDAB Cc1nc(CN2CCCNCC2)oc1C 37909129 IMGDFWRPFCHFBW-UHFFFAOYSA-N 209.293 1.087 0 40 BDAB in-vitro CNCc1ccc2cccc(OC)c2n1 62568879 KTVJPNBUHUYULY-UHFFFAOYSA-N 202.257 1.963 0 40 BDAB biogenic C[C@@H](CN1CCOCC1)NCc1ccccc1 36932947 PRLFOSQAXSIYGJ-ZDUSSCGKSA-N 234.343 1.497 0 40 BDAB in-vitro Nc1ccn(C(=O)c2cc3c(s2)CCC3)n1 84613335 DFSLARIKQQZUQY-UHFFFAOYSA-N 233.296 1.704 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1 3881186 ITKCGEBAAOLKSC-LLVKDONJSA-N 233.267 1.684 0 40 BDAB in-vitro O=C(NC1CCCC1)c1cn2c(n1)CCCC2 65231698 AXJCFBHZXRBAEX-UHFFFAOYSA-N 233.315 1.892 0 40 BDAB O=C(NCCCO)Nc1cccc(Cl)c1F 65562257 UYIWYPNZXQBHQA-UHFFFAOYSA-N 246.669 1.983 0 40 BDAB CCOC(=O)[C@H]1O[C@]12CCOC(C)(C)C2 5326123 LQGNSLGZDPLOBR-KCJUWKMLSA-N 214.261 1.276 0 40 BDAB COC(=O)[C@@H]1C[C@@H](Oc2ccccc2C)CN1 19735814 YEISCVVZJDZCHF-MNOVXSKESA-N 235.283 1.277 0 40 BDAB CC(C)N(c1snnc1N)C(C)C 4743283 KWGJRPVLGSHRMR-UHFFFAOYSA-N 200.311 1.744 0 40 BDAB OC[C@@H]1CCCCC[C@H]1NCc1ccon1 97101699 YYTXOHFZKQRKHI-CMPLNLGQSA-N 224.304 1.705 0 40 BDAB Cc1nc(Cc2nnc(S)o2)cs1 7157510 YFTYXTRGMJHWGD-UHFFFAOYSA-N 213.287 1.714 0 40 BDAB in-vitro CC(C)N1C[C@H]2Cc3nc(N(C)C)ncc3[C@H]2C1 306125607 CVLLHMFDFRGLRS-PWSUYJOCSA-N 246.358 1.523 0 40 BDAB CC(=O)NCCNC(=O)Nc1ccc(F)cc1 18180008 WURHROSZIIBVBV-UHFFFAOYSA-N 239.250 1.083 0 40 BDAB Cc1cc(C(=O)O[C@@H](C)C2CC2)cc(=O)[nH]1 95467990 CMLVEBIHGDLXCN-QMMMGPOBSA-N 221.256 1.639 0 40 BDAB CCc1cnccc1C(=O)NCCn1cccc1 95979965 YMAJFPLITFJUBW-UHFFFAOYSA-N 243.310 1.876 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)/C=C/c1ccccn1 89937764 YLFDWYRFWVYNIG-NNNHXZLVSA-N 245.326 1.257 0 40 BDAB N=C(N)c1ccc(Br)cn1 71186710 DZEPYTQXSKXWIO-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB CC1CCN([C@H](CN)C(F)(F)F)CC1 37169432 DTCJUNNHIRLILO-MRVPVSSYSA-N 210.243 1.608 0 40 BDAB COCCNC(=O)c1ccc2cnncc2c1 408975374 AVAZEZMRTKDCTP-UHFFFAOYSA-N 231.255 1.006 0 40 BDAB CCOC(=O)c1c(CO)cccc1OC(C)=O 35973662 YWYKEUPSAVLVDN-UHFFFAOYSA-N 238.239 1.281 0 40 BDAB Cc1ccc(CC(=O)N2CCN(C)CC2)c(C)c1 74960071 BXCIDXQRPHFKMG-UHFFFAOYSA-N 246.354 1.620 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1ccc(O)cc1 71288830 JWXIYPMKGVLRTJ-VHSXEESVSA-N 249.266 1.688 0 40 BDAB NCC(=O)N(Cc1ccccc1Cl)C1CC1 32090337 DSKYYFWABDYEBY-UHFFFAOYSA-N 238.718 1.790 0 40 BDAB Cc1cc(C)nc([C@@]2(C)CCCN2CC(=O)O)n1 72388346 HQEXHARCBNYSBH-CYBMUJFWSA-N 249.314 1.489 0 40 BDAB CN1CCN(c2ncccc2[C@@H]2CCCN2)CC1 72216564 WBKGAXLFHIQAHS-ZDUSSCGKSA-N 246.358 1.258 0 40 BDAB Cn1c(-c2ccc(F)cc2)cc(C(=O)O)cc1=O 71561452 PBYHKEYSMVYEJK-UHFFFAOYSA-N 247.225 1.890 0 40 BDAB O=C(O)c1nc2c(nc1C(=O)O)[C@@H]1CC[C@H]2C1 217623674 JTPRASZONXEHQR-SYDPRGILSA-N 234.211 1.238 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)OC)C1 35175208 NSQADOWEGPBCMN-QMMMGPOBSA-N 215.249 1.028 0 40 BDAB Cc1ccc(-c2[nH]nnc2C(=O)O)cc1 75395302 GXBZIDCJFKBIHF-UHFFFAOYSA-N 203.201 1.478 0 40 BDAB O=C(N[C@H]1CCC[C@H](O)C1)c1ccccc1 70262935 BYHCFBWCQDHOMN-RYUDHWBXSA-N 219.284 1.720 0 40 BDAB C[C@@H](C(=O)O)n1cc(C(F)(F)F)cn1 70018588 PFWRQERIBDAPIA-BYPYZUCNSA-N 208.139 1.548 0 40 BDAB Cc1nccnc1N1CCCC[C@@H]1C(=O)O 72202863 YGLQRPBXBCLMMT-SECBINFHSA-N 221.260 1.229 0 40 BDAB Cc1n[nH]c(OCc2ccccc2)c1CC(=O)O 225792806 NMEYPQPQAAOCOV-UHFFFAOYSA-N 246.266 1.924 0 40 BDAB O=C(O)c1ccc2c(c1)nc1n2CCC1 84326778 AEJSBUCJDOQLGO-UHFFFAOYSA-N 202.213 1.681 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CCNC[C@@H]2C1 83339322 XMNLSMUWYYKSRJ-GHMZBOCLSA-N 240.347 1.853 0 40 BDAB CCOC[C@@H](C)OC(=O)c1cscn1 190682827 MTOWNYGDMXWIGO-SSDOTTSWSA-N 215.274 1.725 0 40 BDAB O=C(NCc1cccs1)c1cc(O)ncn1 225523063 RJQPWCWVWUCLNZ-UHFFFAOYSA-N 235.268 1.174 0 40 BDAB Cc1cc(=O)[nH]c2cc(NC(N)=S)ccc12 228976171 DTVPCYHHFNHUHF-UHFFFAOYSA-N 233.296 1.492 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1ccccc1F 96524832 XHELDRBUPLVQIX-KCJUWKMLSA-N 245.319 1.649 0 40 BDAB C1CC(N2CCC3(CC2)COC3)CCO1 96051238 SWYBMIDFYSKUQX-UHFFFAOYSA-N 211.305 1.278 0 40 BDAB NCCO[C@@H]1CCN(c2cccc(F)c2)C1 96528330 NFULZWTZEYXLOB-GFCCVEGCSA-N 224.279 1.380 0 40 BDAB CNC(=O)CCOC(=O)c1ccccc1Cl 96452551 BYLDIVJOFNTIML-UHFFFAOYSA-N 241.674 1.633 0 40 BDAB O=C1NN=C(c2ccc(Cl)cc2)[C@H]2C[C@H]12 143569163 MVQNMRFXLFMIFS-IUCAKERBSA-N 220.659 1.810 0 40 BDAB CCOC(=O)C(=O)c1cccc(F)c1OC 95634621 CLBWWNKFVSOPDB-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB CCc1ccc([C@@H](C)NC[C@]2(O)CCOC2)o1 90849415 VIUIIMMTMALQRU-ZWNOBZJWSA-N 239.315 1.644 0 40 BDAB CC[C@H](C(=O)c1ccccc1F)S(C)(=O)=O 96518046 HTCFWVNAOJFATH-SNVBAGLBSA-N 244.287 1.832 0 40 BDAB C1CC1NC[C@@H]1CC[C@H](CNC2CC2)O1 242463466 DBVWEWZTTDSHOA-TXEJJXNPSA-N 210.321 1.038 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@H]2CN 250587965 HOSIZOAXTYSGFP-VWYCJHECSA-N 240.347 1.981 0 40 BDAB Cn1ncn(CCCCc2ccccc2)c1=O 274705619 AQDZOVQISRGVDW-UHFFFAOYSA-N 231.299 1.605 0 40 BDAB C[C@H]1NCCC[C@@H]1N(C(=O)O)C(C)(C)C 675082749 FEICUEXUBYVVQK-BDAKNGLRSA-N 214.309 1.905 0 40 BDAB Cc1ccccc1-n1cc(C(=O)O)c(C(=O)O)n1 57535360 GIRUXUCEVYZJCL-UHFFFAOYSA-N 246.222 1.577 0 40 BDAB Cc1nc2cc(C[C@H](N)C(=O)O)ccc2o1 82365833 PCPRBSRVFHECME-QMMMGPOBSA-N 220.228 1.091 0 40 BDAB C[C@@H](CO)SCc1nnc(-c2ccco2)o1 76065400 JIXWJEHJVIWYOE-ZETCQYMHSA-N 240.284 1.944 0 40 BDAB O=C1CC[C@@H]2C=C(c3cccnc3)C(O)=C[C@H]2N1 95917845 PJSLBNANCXSFHW-BXKDBHETSA-N 242.278 1.815 0 40 BDAB Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)cn1 40489541 KZPQYPQILYQCIR-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB CCC(=O)N1CC[C@H](NC2CCCC2)C1 95416733 DNOVFROSSCGSRI-NSHDSACASA-N 210.321 1.530 0 40 BDAB Cc1cc(N(C)C2CC(O)C2)nc(C)n1 97115406 SEZOHQAJJCEOMQ-UHFFFAOYSA-N 207.277 1.053 0 40 BDAB CC1(C)[C@@H]2C[C@@H](N3CCOCC3)[C@](C)(O)C[C@H]21 106755958 HVRQERLSFXJEBV-HKUMRIAESA-N 239.359 1.504 0 40 BDAB biogenic,in-vitro COc1ccc(N2C(=O)CN(C)C2=O)cc1 34521059 PTKAIAALRRXKLZ-UHFFFAOYSA-N 220.228 1.094 0 40 BDAB CCC[C@@H](C)NS(=O)(=O)c1c(C)noc1C 16093441 GSDFTUONJRHVNK-SSDOTTSWSA-N 246.332 1.758 0 40 BDAB CN1CCN(CCCNCc2ccco2)CC1 19702671 KUQJAVXUDNIBTC-UHFFFAOYSA-N 237.347 1.007 0 40 BDAB Cc1nc(CN2CCNCC2)sc1C 19944422 CJQGDIQTGBEPDU-UHFFFAOYSA-N 211.334 1.165 0 40 BDAB C[C@@H]1COC[C@H](C(=O)O)N1C(=O)OC(C)(C)C 166339013 KZKMFHYBYZMBPB-HTQZYQBOSA-N 245.275 1.095 0 40 BDAB CN1CCC[C@@H](c2cnc(-c3ncco3)cn2)C1 205691363 CTTZAPOGQDFNDA-SNVBAGLBSA-N 244.298 1.941 0 40 BDAB COC(=O)[C@@H](CSC(C)=O)SC(C)=O 3127888 OEWFYOICZVFCTP-SSDOTTSWSA-N 236.314 1.087 0 40 BDAB Cc1cc(=O)c2cc3c(cc2[nH]1)OCO3 17127083 YAYHLQSQQGGRRE-UHFFFAOYSA-N 203.197 1.565 0 40 BDAB COC(=O)[C@@H](O)c1ccc(Cl)cc1 34156303 GISNRFMQCNBYDG-QMMMGPOBSA-N 200.621 1.546 0 40 BDAB in-vitro O=C(NCCc1ccccn1)c1ccoc1 22507774 RAPZIQQEGBSCNZ-UHFFFAOYSA-N 216.240 1.647 0 40 BDAB C[C@@H]1CCCN(CC(=O)NC2CCCC2)C1 14193770 USOZYHVFGPQFPQ-LLVKDONJSA-N 224.348 1.777 0 40 BDAB COC(=O)[C@@H](C)N1CCc2sccc2C1 50499368 WGGKJHDWUCHACR-MRVPVSSYSA-N 225.313 1.668 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)CCF)C[C@H]2O1 2055756329 AZZQRNVTLRVKJR-KXUCPTDWSA-N 215.268 1.372 0 40 BDAB N[C@H]1CCN(C(=O)/C=C/c2ccc(F)cc2)C1 50228744 XEQHRWWXHQEZHN-UXONFWTHSA-N 234.274 1.399 0 40 BDAB O[C@H](CN1CCNCC1)c1ccc(Cl)cc1 20264163 UQVMSTCAYUXCTA-GFCCVEGCSA-N 240.734 1.279 0 40 BDAB O=C(Nc1ccncc1Cl)c1ccc[nH]c1=O 32845161 JYUIOXLNPOYQEN-UHFFFAOYSA-N 249.657 1.676 0 40 BDAB O=C(NCCNc1ncccn1)[C@@H]1CC=CCC1 32913199 RYDLQDITMZYQAR-LLVKDONJSA-N 246.314 1.361 0 40 BDAB C=CC(=O)O[C@@H](C)C(=O)OCC(C)C 1698689 OEKPRRGAVCJGSW-QMMMGPOBSA-N 200.234 1.303 0 40 BDAB c1cc(-c2nnn[nH]2)cc(-n2cccn2)c1 12428916 BZOROCOFMJFOII-UHFFFAOYSA-N 212.216 1.052 0 40 BDAB CC(C)(O)CSCCNC(=O)c1ccco1 78823854 KIPLVQGCMIDXFA-UHFFFAOYSA-N 243.328 1.514 0 40 BDAB O=C(O)C[C@@H]1CCCN1C(=O)c1ccccc1 42144177 UCCFPNVTLCFNCA-NSHDSACASA-N 233.267 1.766 0 40 BDAB COc1cccc(CSC[C@H](N)C(=O)O)c1 1577998 MOVFMNSOABLMQN-JTQLQIEISA-N 241.312 1.340 0 40 BDAB CC(=O)CN(C)c1ccc(C(=O)O)cc1 1708912 IQBIBGRIDREGTR-UHFFFAOYSA-N 207.229 1.410 0 40 BDAB C[C@H]1CNC(=S)N(c2ccccc2)C1=O 1711053 LXFKAXBKHXLTSM-QMMMGPOBSA-N 220.297 1.544 0 40 BDAB OC[C@@H]1CO[C@H](c2ccc(Cl)cc2)O1 1719248 RHBAZZVEYQNXPQ-ZJUUUORDSA-N 214.648 1.746 0 40 BDAB CCOC(=O)[C@H]1CCCCN1C(=O)N(C)C 2427074 LSRMYZKVGBYXRL-SECBINFHSA-N 228.292 1.086 0 40 BDAB O=C(CSc1ncccn1)N1CCCCC1 4263032 XNSHKMHGRVVMCN-UHFFFAOYSA-N 237.328 1.581 0 40 BDAB CCOC(=O)C[C@@H](C(=O)CC)C(=O)OCC 4289491 OZWSCJMKEPYAAI-QMMMGPOBSA-N 230.260 1.098 0 40 BDAB O=C(O)c1cnn(-c2ccccc2F)n1 6095536 FFPUYYDCLFRZGG-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB O=C(O)[C@H]1[C@@H]2C=C[C@@H]([C@H]1C(=O)O)C21CCCC1 104124591 CEEWFKXHCKFINM-AATLWQCWSA-N 236.267 1.764 0 40 BDAB CONC(=O)c1ccc(Br)o1 24753637 XMDCRFVLYNXWBX-UHFFFAOYSA-N 220.022 1.333 0 40 BDAB CNC(=S)Nc1ccccc1C(=O)O 59469897 UTIJPKGNIWQSRN-UHFFFAOYSA-N 210.258 1.301 0 40 BDAB CCc1ccc(-n2nc(C)c(C(=O)OC)n2)cc1 9280697 GKSLRBWJZJCEAH-UHFFFAOYSA-N 245.282 1.925 0 40 BDAB COC(=O)c1nn(-c2ccccc2)cc1C=O 57518430 PXUAIOHWFDYOKS-UHFFFAOYSA-N 230.223 1.471 0 40 BDAB CNS(=O)(=O)c1ccc2ccccc2c1 1865381 XNIYIAVEWYEBND-UHFFFAOYSA-N 221.281 1.748 0 40 BDAB CC[C@@]1(C)NC(Nc2ccc(OC)cc2)=NC1=O 58245133 KFVOXDMNIBCIOE-CYBMUJFWSA-N 247.298 1.762 0 40 BDAB C[C@@H](NC(N)=O)C(=O)Nc1ccc2c(c1)CCC2 25262885 SNBCKEXOHFUPSU-MRVPVSSYSA-N 247.298 1.171 0 40 BDAB COc1ccc(C(=N)N)cc1C(F)(F)F 116938193 HHHWBUPJOUTYES-UHFFFAOYSA-N 218.178 1.998 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1cccc(OC)c1 59442363 ROUPNYQHQNBLDW-NXEZZACHSA-N 208.213 1.308 0 40 BDAB C[C@H](c1ccccc1)[C@@H]1N[C@@H](C(=O)O)CS1 2597465 XTLKRSWKWLNJDS-FBIMIBRVSA-N 237.324 1.906 0 40 BDAB N=c1ncn2c(-c3ccccc3)csc2n1 20530483 OSNKNYIEAYQTLN-UHFFFAOYSA-N 228.280 1.937 0 40 BDAB CNC(=O)CN(C)[C@H]1CCc2ccccc21 29810343 XVPPHZAVQIAURU-LBPRGKRZSA-N 218.300 1.352 0 40 BDAB Cn1cc(NC(=O)NCc2ccco2)cn1 48683422 NMWIGDYIAMISMU-UHFFFAOYSA-N 220.232 1.335 0 40 BDAB C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccco1 49091455 OFCPXDBBGLJOAX-BDAKNGLRSA-N 236.271 1.006 0 40 BDAB CCCCNc1nnc(SCC(N)=O)s1 6508619 MGZXKUSLQTZASJ-UHFFFAOYSA-N 246.361 1.328 0 40 BDAB CC(=O)N[C@@H](Cc1ccc(O)cc1)C(C)=O 14988113 PBSKSMJDPOCNQD-LBPRGKRZSA-N 221.256 1.028 0 40 BDAB Cc1ccc(NC(=O)c2cc(C)n(C)n2)nc1 27970946 BAVNSEYHJZRBOC-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB CC[C@@H]1CN(C(=O)c2cc(C)on2)CCO1 69323443 AYPVYZKHQHBHGJ-SECBINFHSA-N 224.260 1.234 0 40 BDAB CCN(Cc1cccnc1)C[C@H]1CCOC1 69452720 RCAUVPAJOXENLE-CYBMUJFWSA-N 220.316 1.940 0 40 BDAB c1ccc(CCNCc2ccncc2)nc1 19916479 JJBMPBSXJSQCMQ-UHFFFAOYSA-N 213.284 1.809 0 40 BDAB Cc1nc(-c2cnn(C)c2)oc1C(=O)O 84122761 USJBPRAUIAHFNJ-UHFFFAOYSA-N 207.189 1.082 0 40 BDAB in-vitro Cc1cccc(NC(=O)NC[C@@H](C)CO)n1 97142773 QGKMFEGRJSDSLU-MRVPVSSYSA-N 223.276 1.140 0 40 BDAB Cc1nnnn1Cc1nc2ccccc2s1 95965680 VMZFRRQSPWTVFN-UHFFFAOYSA-N 231.284 1.640 0 40 BDAB CCc1ccc(NC(=O)CNC(C)=O)cc1CC 95984598 OSKFRYKSGFJGSL-UHFFFAOYSA-N 248.326 1.886 0 40 BDAB COCCCn1ccc(NC2CCOCC2)n1 89410395 UXTQCENDZZGBHJ-UHFFFAOYSA-N 239.319 1.511 0 40 BDAB CCC(=O)Nc1ccc(NC(N)=S)cc1 62716734 MAFQIJXUMJJNTC-UHFFFAOYSA-N 223.301 1.691 0 40 BDAB Cc1cc(C(=O)O)c(C)n1C[C@H]1CCCO1 22174237 QSSOMCJTGZSQHI-SNVBAGLBSA-N 223.272 1.982 0 40 BDAB Cc1nn(C)c(C)c1[C@@H](C)C(=O)N1CCC1 69982176 NTCZQGMOCUXDBZ-MRVPVSSYSA-N 221.304 1.373 0 40 BDAB CCN(CC)CCN1CCN[C@@H]2CCC[C@H]21 218842083 PDUDSHLNNBVZFM-CHWSQXEVSA-N 225.380 1.155 0 40 BDAB COc1ccc(C)cc1CN1CCOCC1 32751283 VYJPWKWBXCQYNE-UHFFFAOYSA-N 221.300 1.836 0 40 BDAB CC1CCN(c2snc(N)c2C(N)=O)CC1 71289457 QEHNXBCJLPQIGW-UHFFFAOYSA-N 240.332 1.061 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1N 218686988 QPSANWIUZNLNLW-NWDGAFQWSA-N 205.257 1.447 0 40 BDAB Nc1cc(N2CCC[C@@H]2c2cnccn2)ncn1 72357412 HBDRSCDNYUOKNY-SNVBAGLBSA-N 242.286 1.190 0 40 BDAB CC(C)N(C)[C@@H]1CCCC[C@@H]1NCC(=O)O 79419758 BGVCLLPQIGTKJH-WDEREUQCSA-N 228.336 1.312 0 40 BDAB CN(C)CC(=O)N1CCCC[C@H]1c1cnccn1 72359889 YANMYMWYIGPNGY-LBPRGKRZSA-N 248.330 1.092 0 40 BDAB CC(C)(O)c1cn(Cc2ccccc2)nn1 72155319 WCQBLQYQTHTZPL-UHFFFAOYSA-N 217.272 1.554 0 40 BDAB O=C(O)c1cccc(F)c1-n1cccn1 40449005 WHPUSKHJEBOLKR-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB COCCCn1cccc1CN1CCOCC1 225309739 USARYOUVOAMCDX-UHFFFAOYSA-N 238.331 1.357 0 40 BDAB COc1ccc(O)c2[nH]c(=O)cc(C)c12 85392047 KWFVRYFLKCXACH-UHFFFAOYSA-N 205.213 1.551 0 40 BDAB CN1CCO[C@@H](C(=O)N2CCCCCCC2)C1 89385599 YFMJJLHVPBKCRH-GFCCVEGCSA-N 240.347 1.110 0 40 BDAB CN(C)CCN(C)C(=O)OC(C)(C)C 83502335 ZINRTSRXCLRXGZ-UHFFFAOYSA-N 202.298 1.415 0 40 BDAB Cc1ccc(NCCCC(=O)O)c(N)c1 223771515 FCXCHGQTUYBKJU-UHFFFAOYSA-N 208.261 1.854 0 40 BDAB C1CC[C@@H](c2nnc(C3CCOCC3)o2)NC1 83364895 WOXUTDGUCVRCFR-JTQLQIEISA-N 237.303 1.778 0 40 BDAB Cc1ccc2nnc(C(=O)NCC(C)C)nc2c1 46088645 DPQDJSYEVVUGIG-UHFFFAOYSA-N 244.298 1.719 0 40 BDAB N#[N+]c1c(O)cc(N2CCOCC2)c2nonc12 135971496 GRRJYQNODNMRER-UHFFFAOYSA-O 248.222 1.250 0 40 BDAB CC(C)N1CCC([C@@H](F)C(=O)O)CC1 88157329 LLESZBYKMPTATM-SECBINFHSA-N 203.257 1.530 0 40 BDAB CC[C@](Cl)(C(=O)C(C)(C)C)S(C)(=O)=O 96518416 DBAKUKFAZMEPTC-SECBINFHSA-N 240.752 1.991 0 40 BDAB Cc1cccc(CN2CCC[C@]23CCNC3)n1 96203071 WDRUGEPHEHOHDB-CQSZACIVSA-N 231.343 1.718 0 40 BDAB COC(=O)[C@@H](C)NC(=O)[C@H]1C[C@@H]1c1ccco1 96473913 WSQIXTZIEXMPNB-VGMNWLOBSA-N 237.255 1.061 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@](O)(C2CC2)C1 238115763 YSOHUCMGZRUKMJ-LBPRGKRZSA-N 227.304 1.768 0 40 BDAB Cc1ccc(OC(F)(F)F)cc1C(N)=O 91252341 JHVXNWZOAYHTHU-UHFFFAOYSA-N 219.162 1.993 0 40 BDAB CC(=O)Nc1ccccc1-c1ccc(=O)[nH]n1 90613967 CBSWAIUMSWBKSA-UHFFFAOYSA-N 229.239 1.395 0 40 BDAB CCOc1ccc(OC2(CO)CC2)cc1 96511796 AGEZJXQFXSUCAF-UHFFFAOYSA-N 208.257 1.989 0 40 BDAB CC[C@@H](C(=O)c1ccc(N)cc1)S(C)(=O)=O 96518033 CVLPGJNRQYXFJD-JTQLQIEISA-N 241.312 1.275 0 40 BDAB c1ccc(-c2nnc3c(n2)CCNC3)cc1 95935368 OOLIIPWLWOPDGF-UHFFFAOYSA-N 212.256 1.184 0 40 BDAB NCc1ccc2[nH]c(C(F)F)cc(=O)c2c1 96529378 FWXCZNZKOSAOSW-UHFFFAOYSA-N 224.210 1.924 0 40 BDAB Cc1cc(C)c(C(=O)NCCc2cncn2C)o1 97098160 HVBNFEOAQZYSBX-UHFFFAOYSA-N 247.298 1.602 0 40 BDAB CO[C@@H](CNS(C)(=O)=O)c1ccc(C)s1 96385923 MXUGSNJAKIQUCL-QMMMGPOBSA-N 249.357 1.293 0 40 BDAB CNC(=O)CCOC(=O)c1ccc(C)cc1 96452552 KEIPBWMOFYERQU-UHFFFAOYSA-N 221.256 1.288 0 40 BDAB O=C(O)[C@H]1C[C@H]2CC[C@@H]([C@H]1C(=O)O)C21CC1 245240355 PKIYTJNFACUKEC-XGEHTFHBSA-N 224.256 1.598 0 40 BDAB C[C@@](O)(c1ccncc1N)C(F)(F)F 256051842 KSBOBRLJCRWROW-SSDOTTSWSA-N 206.167 1.434 0 40 BDAB COCC(=O)N1CCC[C@H](c2ccnc(C)c2)C1 257302072 SBHZBGDIMOPHBT-ZDUSSCGKSA-N 248.326 1.742 0 40 BDAB C[C@H]1CCCN(Cc2nn(C)cc2C(=O)O)C1 575441338 CZTQMRAIAGSHCD-VIFPVBQESA-N 237.303 1.350 0 40 BDAB Cc1cc(C)nc(N2C[C@H]3C[C@H]2CS3)n1 585148616 LIIKMWXGMKWGSG-VHSXEESVSA-N 221.329 1.788 0 40 BDAB CCCCNC(=O)N1CCN2CCC[C@H]2C1 27932136 RYIQOSVQISSMEY-NSHDSACASA-N 225.336 1.276 0 40 BDAB Cc1ccc(C(=O)N[C@](C)(CO)CCF)s1 685939050 QXJZUMXGBPFJJH-NSHDSACASA-N 245.319 1.897 0 40 BDAB COCCS(=O)(=O)N[C@@H](C)CCC(C)C 72273656 ZZOHWBWMFZVNTR-JTQLQIEISA-N 237.365 1.377 0 40 BDAB CC(C)CN1CCN(c2ccccn2)CC1 46228879 AZBOCSLJWYSCSG-UHFFFAOYSA-N 219.332 1.860 0 40 BDAB CC[C@H](C)CS(=O)(=O)Cc1cc(C)on1 88326832 DUEIYAOLZGFTKH-QMMMGPOBSA-N 231.317 1.944 0 40 BDAB O=C(Nc1ccccn1)c1ccc2[nH]cnc2n1 95457370 GHUUZYVBHJTNNF-UHFFFAOYSA-N 239.238 1.605 0 40 BDAB O=C(O)C[C@@H](NC(=O)C1CC=CC1)C1CC1 95424965 HRBZFXZGEGPMAY-SNVBAGLBSA-N 223.272 1.322 0 40 BDAB c1cc(N2CCC[C@H](Cc3ccn[nH]3)C2)ncn1 205687792 CEZXGVYMZJBLLA-LLVKDONJSA-N 243.314 1.659 0 40 BDAB Cc1cc(S[C@H](C)C(N)=O)nc(C(C)C)n1 9112421 OETDECQBADTCTL-MRVPVSSYSA-N 239.344 1.874 0 40 BDAB CC(C)Sc1nc2ncc(C=O)cn2n1 1531876365 AEHWBWZEXXBRNV-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB O=C(C1CC1)N1[C@H]2CC[C@H]1CC(n1ccnn1)C2 618254149 IHPGOBIRMUTISF-QWRGUYRKSA-N 246.314 1.383 0 40 BDAB COc1cccc(OC)c1/C=C/C(=O)O 5211011 WILLCJDOWRLEMC-VOTSOKGWSA-N 208.213 1.802 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC(=O)C[C@H]21 141767458 YZWIMFNIJSUNNF-BRPSZJMVSA-N 211.261 1.489 0 40 BDAB CC(=O)Nc1cccc(-n2cnnc2)c1 21367194 OKMVPNHKSBPBEQ-UHFFFAOYSA-N 202.217 1.226 0 40 BDAB COc1cnc(N2C[C@@H]3CCC[C@H]3C2)nc1 1889059909 MBLIUZFBRDXSLP-UWVGGRQHSA-N 219.288 1.722 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@@]21CN 259985803 IXLXDWNTNJMBQK-BXKDBHETSA-N 226.320 1.735 0 40 BDAB CCc1nnc2nc(-c3ccccc3)[nH]n12 5508766 WRYHZMNGNCSJSN-UHFFFAOYSA-N 213.244 1.682 0 40 BDAB CC(=O)CC[C@@H]1C(=O)N(C)C(=O)c2ccccc21 5567822 MZCFNJYOSFDDDC-LBPRGKRZSA-N 245.278 1.752 0 40 BDAB O=c1c(=Nc2ccccn2)c(=O)c2ccccc12 5800518 SVJSBPXVKZWDSQ-UHFFFAOYSA-N 236.230 1.063 0 40 BDAB CN1CCCCN(C)CCCN(C)CCC1 20300014 VVSDQNCCIJQQSP-UHFFFAOYSA-N 227.396 1.356 0 40 BDAB CCCNC(=O)NC(=O)CN1CCCC[C@@H]1C 7486486 KPCOZRRDHKNIBX-JTQLQIEISA-N 241.335 1.097 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)c1ccncc1 32907017 CPFRZHFSBZMYRV-VIFPVBQESA-N 204.273 1.952 0 40 BDAB Cc1cc([C@H](O)CNC(=O)C2CC2)c(C)o1 1565520288 LYCKLGAIBYMFDB-LLVKDONJSA-N 223.272 1.456 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1ccc[nH]c1=O 32843854 FZSUMTSMFQAQRM-SECBINFHSA-N 220.272 1.390 0 40 BDAB NCc1cc(COc2ccccc2F)on1 52663803 ZEKVMJRCROMOPX-UHFFFAOYSA-N 222.219 1.851 0 40 BDAB in-vitro CN(C)[C@H](CN)c1cn(C)c2ccccc12 41230472 ZJZKBTKAHBXKSR-CYBMUJFWSA-N 217.316 1.740 0 40 BDAB Cc1c(Cl)c(=O)n2c(C)c(Cl)c(=O)n12 39648 JADYUIKWTGSHKX-UHFFFAOYSA-N 233.054 1.121 0 40 BDAB CC(C)CCN1NC(C)(C)NC1=S 140453 IKUHADPEOSJJFV-UHFFFAOYSA-N 201.339 1.463 0 40 BDAB CCOC(=O)[C@@H]1CCC(=O)c2cccn21 165690 WWUOYPICOQGXQX-VIFPVBQESA-N 207.229 1.569 0 40 BDAB CNC(=O)c1ccc2nc(NC(C)=O)sc2c1 330495 LNMVZCKRHOTZRD-UHFFFAOYSA-N 249.295 1.614 0 40 BDAB O=C(O)CCNC(=O)CCc1ccc(F)cc1 37415588 ZSEHITGXOWNNJH-UHFFFAOYSA-N 239.246 1.349 0 40 BDAB Cn1ncc(-c2nc3c(F)cccc3n2C)c1N 37442477 NLNSMIUPQQHHLA-UHFFFAOYSA-N 245.261 1.695 0 40 BDAB Cc1nc(O)c2nnn(Cc3ccccc3)c2n1 12463255 LHLLYOFPMYOQAO-UHFFFAOYSA-N 241.254 1.284 0 40 BDAB CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N1O[C@@]13C2 12405126 GBBJBUGPGFNISJ-NCVFYZNSSA-N 229.301 1.100 0 40 BDAB in-vitro CCc1cccc(NC(=O)C2=NNC(=O)CC2)c1 23623272 DQXXSGYLKUWYRT-UHFFFAOYSA-N 245.282 1.454 0 40 BDAB COC(=O)c1csc(-n2nc(C)cc2C)n1 1414031 QKAVXDYTQBTKEV-UHFFFAOYSA-N 237.284 1.732 0 40 BDAB COc1cccc(C(=O)O)c1OC(F)F 3278553 FDSBERKHOFDDQL-UHFFFAOYSA-N 218.155 1.995 0 40 BDAB in-vitro CN[C@H]1CC[C@H](N(C(C)=O)C2CC2)CC1 100178697 UHAFFGGCWDVZES-PHIMTYICSA-N 210.321 1.528 0 40 BDAB CCOC(=O)CNCc1ccc(F)cc1 1743894 UESJBBBCMQPVTF-UHFFFAOYSA-N 211.236 1.478 0 40 BDAB in-vitro CC(=O)[C@@H]1C(=O)[C@@H](C(C)=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 102940476 YHMPNGRXPJYGHK-RHIYVLOFSA-N 232.279 1.418 0 40 BDAB O=C1NCCOc2cc(Br)ccc21 107253966 OQXPXEVRPQEGOM-UHFFFAOYSA-N 242.072 1.571 0 40 BDAB C[C@@H](N)c1cn(C(=O)OC(C)(C)C)cn1 26896567 DPJDQNIFLGDXIE-SSDOTTSWSA-N 211.265 1.686 0 40 BDAB COc1cc(C)ccc1-c1cc(N)[nH]n1 113839067 QJWYZJKRYWRJQT-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CCCc1noc(CCC(=O)N[C@@H](C)CC)n1 58167255 CJTAPORLWWCXTJ-VIFPVBQESA-N 239.319 1.869 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)C1CCCC1 44893794 UIKRHMRDTUWABB-GFCCVEGCSA-N 224.348 1.777 0 40 BDAB CCCCCNc1ccc2nnnn2n1 12799702 DIMIHZJNTVGDOX-UHFFFAOYSA-N 206.253 1.121 0 40 BDAB CC[C@@H](C(=O)OC)N1CCc2ccccc2C1 37187909 OEFIUZBISAAGCS-ZDUSSCGKSA-N 233.311 1.996 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1cccc(F)c1 13009600 NOXXRFSVIJZSJW-ZETCQYMHSA-N 224.235 1.289 0 40 BDAB CCONC(=O)c1nc(OCC)ccc1Cl 48923973 FXBJUSLKNIJPCP-UHFFFAOYSA-N 244.678 1.815 0 40 BDAB C[C@@H]1C[C@H]2c3ccccc3N[C@H]2C(=O)N1 13427269 LMYZJBVDFKQCJV-POZPLHJXSA-N 202.257 1.473 0 40 BDAB COC(=O)c1ccc(Cn2cccn2)o1 6180013 UHBPDPHMYHAJHH-UHFFFAOYSA-N 206.201 1.311 0 40 BDAB COC(=O)[C@H]1CCCCN1C(=O)c1ccccc1 14657938 YZPGCFFKQUSJMY-GFCCVEGCSA-N 247.294 1.854 0 40 BDAB CC(C)(C)c1ccccc1OCCNC(=N)N 66737364 KUYHOPSTHSBGQD-UHFFFAOYSA-N 235.331 1.846 0 40 BDAB O=C1[C@H]2[C@@H]([C@H]3CO[C@@H]1O3)[C@H]2C(=O)c1ccccc1 15162427 CZIBSUDQYDYHIT-AHMQBVQWSA-N 244.246 1.056 0 40 BDAB CCc1cc[n+](-c2[nH]c(=O)sc2C=O)cc1 15974491 RKZHGRODZLGXJQ-UHFFFAOYSA-O 235.288 1.088 0 40 BDAB C[C@H](c1ncc(C(C)(C)C)o1)[S@](=O)CCO 97046696 BNTVLOUGRYKJPT-BCTVWOGZSA-N 245.344 1.774 0 40 BDAB CC(C)(C)C(=O)COc1ccccc1C(N)=O 8389779 CKEJMZNMQVZLOL-UHFFFAOYSA-N 235.283 1.780 0 40 BDAB c1coc(CNc2cncc(-n3cccn3)n2)c1 71893848 MVCRSVMKVMXFKV-UHFFFAOYSA-N 241.254 1.867 0 40 BDAB COCc1nsc(NC(=O)[C@H]2C[C@H]2C)n1 97086440 WEKSRNAAESYHBI-RITPCOANSA-N 227.289 1.279 0 40 BDAB C[C@H]1CN(c2cc(Cl)ncn2)CCN1C 82477242 POUAVIFXBYKVTI-QMMMGPOBSA-N 226.711 1.270 0 40 BDAB C[C@@H](Cc1ccsc1)N(C)S(C)(=O)=O 75092825 KUCYTKVDEHKJBR-QMMMGPOBSA-N 233.358 1.571 0 40 BDAB COc1ccc([C@H]2CNCCN2C)cc1OC 20268325 IDFCMAIUQYYCAM-LLVKDONJSA-N 236.315 1.280 0 40 BDAB Nc1cc(Br)c(O)c(C(=O)O)c1 22124224 MKLFPGIAAXLPRB-UHFFFAOYSA-N 232.033 1.435 0 40 BDAB COC(=O)[C@@H]1[C@@H]2CC[C@](C)([C@H]1O)C2(C)C 216506490 RTJAYDJSTWFECB-KIKITERTSA-N 212.289 1.593 0 40 BDAB CN(C)c1ncc(NC(=O)C(C)(C)C)cn1 75161675 UJAIWILYGVBQIW-UHFFFAOYSA-N 222.292 1.527 0 40 BDAB NOCc1ccccc1I 39325660 WHDWMOWZTKOQRE-UHFFFAOYSA-N 249.051 1.682 0 40 BDAB O=c1c2nccnc2ncn1CCC1CCCC1 32576363 BKJLKVOOKSWHHM-UHFFFAOYSA-N 244.298 1.767 0 40 BDAB CCn1cc(NC(=O)c2nnsc2C)cn1 72239918 GJFIURBNLLTGNH-UHFFFAOYSA-N 237.288 1.315 0 40 BDAB COc1ccc([C@H](N)c2ncccn2)cc1 37467270 OYULXVVIIMRZEM-NSHDSACASA-N 215.256 1.533 0 40 BDAB CNc1nccnc1[C@@H]1CCCN(C)C1 72381226 QKQKYMXOHYITPZ-SECBINFHSA-N 206.293 1.328 0 40 BDAB NCc1nc(C(F)(F)F)n2ccccc12 212063334 PRESXSLRPXNUPI-UHFFFAOYSA-N 215.178 1.812 0 40 BDAB C[C@H]1CNCCN1Cc1cc(F)c(F)cc1F 71978863 GGHLSSJVMYPVKF-QMMMGPOBSA-N 244.260 1.898 0 40 BDAB COc1ncccc1[C@@H]1CCCN1C=O 72211708 ZXJUFZVAXGFJIK-JTQLQIEISA-N 206.245 1.384 0 40 BDAB CCOc1ccccc1C[C@@H](C(=O)O)N(C)C 41278386 JTLAKKVIROWYOW-NSHDSACASA-N 237.299 1.643 0 40 BDAB CC[C@H](O)CN[C@H](CC)c1c(C)nn(C)c1C 195561168 CXEJJYGMPCNZAE-NWDGAFQWSA-N 239.363 1.849 0 40 BDAB COCCOc1cc(C(=O)O)nc2ccccc12 88611643 DXCUSGFEDABNDO-UHFFFAOYSA-N 247.250 1.958 0 40 BDAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](CO)C1 225609218 YERUOLXDZSNEDO-ZYHUDNBSSA-N 225.719 1.978 0 40 BDAB N[C@H](C(=O)O)c1c[nH]c2cccc(F)c12 82377397 FXZWFXZEKHYCIV-VIFPVBQESA-N 208.192 1.391 0 40 BDAB O=C(O)[C@@H]1CSCN1Cc1ccccc1 40449118 MIGLKSVCVLGQGO-JTQLQIEISA-N 223.297 1.646 0 40 BDAB O=C(O)[C@H]1CSCN1Cc1ccccc1 40449117 MIGLKSVCVLGQGO-SNVBAGLBSA-N 223.297 1.646 0 40 BDAB O=C(CN1CCC(O)CC1)c1cccs1 95079070 OARKVKAUILPNCO-UHFFFAOYSA-N 225.313 1.388 0 40 BDAB COc1cccc([C@H](N)c2nc(C)n(C)n2)c1 95533639 OELPAZOYMPBPIL-NSHDSACASA-N 232.287 1.180 0 40 BDAB O=c1[nH]nc2c(Oc3ccccc3F)nccn12 96530662 ODBJSTXGJIRTEC-UHFFFAOYSA-N 246.201 1.349 0 40 BDAB CC(C)N1Cc2cncn2[C@H](CN(C)C)C1 248125739 ONKJSZPMQAYKCX-GFCCVEGCSA-N 222.336 1.210 0 40 BDAB COc1ccc(CNc2ccn(CCO)n2)cc1 256050959 HERKCXONOSJHRO-UHFFFAOYSA-N 247.298 1.496 0 40 BDAB c1ccc(N2CC[C@@H]3NCC[C@H]3C2)nc1 250263508 ZBBNJHTYHKFEDM-QWRGUYRKSA-N 203.289 1.270 0 40 BDAB c1cnc([C@H]2CCCN2Cc2cncnc2)cn1 257316981 VHVCPPVHQGZPAU-CYBMUJFWSA-N 241.298 1.604 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CO)C[C@H]12 253182468 ILVWYZYLTRYTDX-GZMMTYOYSA-N 213.277 1.378 0 40 BDAB C[C@H](C(=O)N1CC(O)C1)c1cccc(F)c1 268935029 RNYDRPKVXUPTQG-QMMMGPOBSA-N 223.247 1.132 0 40 BDAB O=C(O)c1c(O)cnc2cccc(F)c12 685937738 YTZMNIBMCYOCEE-UHFFFAOYSA-N 207.160 1.778 0 40 BDAB COc1ccc(CSCCC(N)=O)cc1F 46835254 SAIZLCRSHXVZPP-UHFFFAOYSA-N 243.303 1.943 0 40 BDAB CCC[C@H](NC(=O)Cc1cccc(C)c1)C(=O)O 52127446 VOKKVUNOBYTTCD-LBPRGKRZSA-N 249.310 1.907 0 40 BDAB COc1ccc2n[nH]c(C(=O)O)c2c1Cl 76675141 DOQOICDFJNRSIX-UHFFFAOYSA-N 226.619 1.923 0 40 BDAB O=C(O)Cc1cccc(NC(=O)c2ccon2)c1 87844521 IPGXEBOJIXFQHL-UHFFFAOYSA-N 246.222 1.554 0 40 BDAB CCOC(=O)[C@H]1CN[C@@H](c2ccccc2)C1 95635256 PBHVLJGBLGLONL-VXGBXAGGSA-N 219.284 1.900 0 40 BDAB in-vitro CC1(C)C[C@@H]1C(=O)N[C@@]12C[C@@H]1COC2(C)C 529793514 ONBKARDEIGFKAI-KKFJDGPESA-N 223.316 1.716 0 40 BDAB COc1ccc(OC)c(N[C@@H](C)C(=O)O)c1 8702722 IHEQWUXOKRLXLF-ZETCQYMHSA-N 225.244 1.589 0 40 BDAB CC[C@](NC(C)=O)(C(=O)O)c1ccc(F)cc1 11919450 RKXNGEAGDIWSPW-GFCCVEGCSA-N 239.246 1.652 0 40 BDAB CS(=O)(=O)c1nc(-c2ccccc2)ns1 5515276 LKGIJQSLJASXHQ-UHFFFAOYSA-N 240.309 1.609 0 40 BDAB Sc1ncnc2ccc3[nH]ncc3c12 5606388 OXWDJUOQXJURFD-UHFFFAOYSA-N 202.242 1.795 0 40 BDAB CCO[C@]1(O)CC(C)=NN1C(=N)c1ccccc1 5905707 RASDQFFBLYBQQJ-CYBMUJFWSA-N 247.298 1.776 0 40 BDAB CCc1nc(CNC(=O)c2cccc(C)c2)no1 5985359 PQEHIFZULIVIFO-UHFFFAOYSA-N 245.282 1.870 0 40 BDAB CCCC(=O)NC(=S)NCc1ccco1 14257804 FEWVZBYURPEXGN-UHFFFAOYSA-N 226.301 1.570 0 40 BDAB O=C(C1CCC1)N1CC(Oc2nccs2)C1 208029348 JNOMISTVIIQQOT-UHFFFAOYSA-N 238.312 1.533 0 40 BDAB C[C@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1 12923636 PWXKZEOYIGIWCG-WCQYABFASA-N 232.327 1.945 0 40 BDAB CCNS(=O)(=O)c1ccc(OC)cc1OC 16973001 DGSWWLAZOBDLHV-UHFFFAOYSA-N 245.300 1.002 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1O)c1cccs1 6473026 ARLGVLYAAITFPF-IUCAKERBSA-N 225.313 1.781 0 40 BDAB CCOC(=O)c1c(N)c(Cl)cn1C 34092735 DBSYLBISGSTMAO-UHFFFAOYSA-N 202.641 1.437 0 40 BDAB in-vitro O=C(CN1CCNCC1)c1ccccc1Cl 21952803 PPZLYTWNQAISLT-UHFFFAOYSA-N 238.718 1.428 0 40 BDAB in-vitro CC(C)C[C@H](NC(=O)CCCCCO)C(=O)O 1591453890 XWIMWAGNLVOKSA-JTQLQIEISA-N 245.319 1.155 0 40 BDAB O[C@H]1CCOC[C@@H]1OCc1ccccc1 44191547 DBJPKMLQQDMSQY-RYUDHWBXSA-N 208.257 1.353 0 40 BDAB in-vitro O=C(O)[C@@H]1CCN(c2cccc(F)c2)C1=O 11891045 XQEDUGVQBLEGBL-SECBINFHSA-N 223.203 1.263 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](c2cccc3[nH]ccc23)N1 13572913 ROGPMJUBRBCGPW-QWRGUYRKSA-N 248.307 1.956 0 40 BDAB O=C(C[C@H]1C=CCC1)NCCNc1cnccn1 40072636 ABTINZUCUCBKCX-NSHDSACASA-N 246.314 1.361 0 40 BDAB CCOc1cccc2c1OCC(C(=O)O)=C2 20284912 PYVWLZQNVFPMGA-UHFFFAOYSA-N 220.224 1.946 0 40 BDAB in-vitro CN(C)C(=O)CSc1nc2ccccc2[nH]1 207633 MVLQYHWVADXSJZ-UHFFFAOYSA-N 235.312 1.743 0 40 BDAB CC[C@@H](CO)NC(=O)c1cccc(C)c1 383747 BKXXMDOORMDWBT-NSHDSACASA-N 207.273 1.496 0 40 BDAB COC(=O)CCNC(=O)c1cc(C)oc1C 32989655 VILLCDXUGQYINR-UHFFFAOYSA-N 225.244 1.189 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@@H]2C(=O)O)n1 22223654 MYTFMYCKRMLWAB-LLVKDONJSA-N 248.282 1.469 0 40 BDAB Cc1cc(C(=O)O)nn1Cc1cccnc1 77324571 FYXQUPSNKPWRFU-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB S=C(S)OCCOC(=S)S 1602465 PMUHZTKLXIHONA-UHFFFAOYSA-N 214.358 1.449 0 40 BDAB C[C@H](NCCc1ccccc1)[C@H]1CCOC1=O 1742499 YFNUTVUFJSHKBJ-WCQYABFASA-N 233.311 1.770 0 40 BDAB CCNC(=O)C1=Cc2cc(OCC)ccc2OC1 47706602 WSPMXAGVMSJITB-UHFFFAOYSA-N 247.294 1.997 0 40 BDAB NC(=O)c1cc(=O)c2cc(Cl)ccc2o1 3608828 CKWNAIFHYXTWGG-UHFFFAOYSA-N 223.615 1.545 0 40 BDAB O=C(O)C[C@H]1CCCN(c2cccnn2)C1 54297522 SLFWPDNAAJGHKW-SECBINFHSA-N 221.260 1.168 0 40 BDAB COC(=O)[C@@H](O)c1ccc(C(F)(F)F)cc1 34407941 ANLYXIOQZYHUAE-QMMMGPOBSA-N 234.173 1.912 0 40 BDAB C[C@H](N)C(=O)NCc1c(F)cccc1Cl 57519029 XWEXCOLQVNUSSA-LURJTMIESA-N 230.670 1.443 0 40 BDAB COCCn1c(N)nc2ccc(F)cc21 52122821 SOQOIXSAIWDSIJ-UHFFFAOYSA-N 209.224 1.404 0 40 BDAB CCNC(=O)n1oc(=O)cc1-c1ccccc1 1405312 WMQDDXXXCMSMOP-UHFFFAOYSA-N 232.239 1.686 0 40 BDAB CCN1CCN(C(=O)C2CCCC2)CC1 23379300 FTJYKIHAILIDBR-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB NC12CC3C4CC5(N)CC3C(C1)C(C5)C4C2 1656725 OQFGCBHYTPVGEY-UHFFFAOYSA-N 218.344 1.487 0 40 BDAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CO 26893737 FMATXKUIGQODAH-OUAUKWLOSA-N 214.305 1.983 0 40 BDAB CCOC(=O)CC(=O)Cc1ccncc1 53136653 LOJMPRLFJDIJQG-UHFFFAOYSA-N 207.229 1.146 0 40 BDAB C[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1 62188737 BYIXBWZOSAKZHL-DGCLKSJQSA-N 232.327 1.486 0 40 BDAB Cc1snnc1C(=O)NCc1ccco1 72239923 VUJVMNOREGJVEE-UHFFFAOYSA-N 223.257 1.370 0 40 BDAB COCCN1CCC[C@H](N2CCCC2)C1 59386460 LYVXELGWMRBECD-LBPRGKRZSA-N 212.337 1.193 0 40 BDAB COCc1nc2ccccc2n1[C@@H](C)C(=O)O 11735087 FNSUBWQYDLVZDR-QMMMGPOBSA-N 234.255 1.828 0 40 BDAB CC(C)C[C@@H](NC(=O)c1cccs1)C(=O)O 11757551 LCTAEUBODKGXEU-MRVPVSSYSA-N 241.312 1.977 0 40 BDAB Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2 11847708 ZNDAWHMDCROZJT-UHFFFAOYSA-N 216.284 1.958 0 40 BDAB COC(=O)c1cc2c(cnn2C(C)=O)s1 116697412 XELZGAJCZANUQH-UHFFFAOYSA-N 224.241 1.545 0 40 BDAB CNC(=O)CSc1ncnc2sccc12 3417192 ZKTVXQCJWVMDRY-UHFFFAOYSA-N 239.325 1.529 0 40 BDAB CN1CCC2(CC1)C[C@@H](N)c1ccccc1O2 3426744 FSDMQOWLLXKURF-GFCCVEGCSA-N 232.327 1.933 0 40 BDAB COC[C@H]1CCOC12CN(C(=O)C1CCC1)C2 306139569 TUOJQJGCKWIDDZ-LLVKDONJSA-N 239.315 1.050 0 40 BDAB COC(=O)C1(O)CCN(Cc2ccccc2)CC1 39209879 DGWUAQUQAKCWPR-UHFFFAOYSA-N 249.310 1.187 0 40 BDAB C[C@@H]1CCN(C(=O)CCCCN(C)C)C1 65516537 DCXPJMYXEXKVNJ-LLVKDONJSA-N 212.337 1.587 0 40 BDAB CCn1cc(NC(=O)c2ccco2)cn1 65550298 UTOHAJHNZUUMPL-UHFFFAOYSA-N 205.217 1.748 0 40 BDAB COc1ccccc1Cn1cnc(CN)c1 71520055 UHBTWTHLKLYDLY-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB CC(C)(C)NC(=O)CNC(=O)c1ccccc1 6985127 QMIREFPPAWEKOX-UHFFFAOYSA-N 234.299 1.331 0 40 BDAB C[C@H](CN(C(=O)c1cccnc1)C1CC1)C(=O)O 71732504 QSCREOMPBZZVOV-SECBINFHSA-N 248.282 1.407 0 40 BDAB O=C(O)c1ccc(NCC(F)(F)F)nc1 19845351 VNOAEIILVJPUPP-UHFFFAOYSA-N 220.150 1.754 0 40 BDAB in-vitro CCC(CC)NC(=O)Cn1c(C)csc1=O 9513646 WLWNWYYTXQOYMY-UHFFFAOYSA-N 242.344 1.523 0 40 BDAB C[C@@H](O[C@@H]1c2ccccc2C(=O)N1C)C(=O)O 62702171 RMZFHGFCMYWMDW-RDDDGLTNSA-N 235.239 1.261 0 40 BDAB CCc1nc(CNC(=O)[C@@H]2C[C@H]2C)cs1 71886499 CZYPSOOAYABBKL-VXNVDRBHSA-N 224.329 1.978 0 40 BDAB O=S1(=O)C[C@@H]2Nc3ccccc3S[C@H]2C1 22162228 BXIREEMUPPYSFS-WPRPVWTQSA-N 241.337 1.370 0 40 BDAB CC(C)(C)COC(=O)CNC(=O)C1CC1 71803644 WAUQCZGNFOODFQ-UHFFFAOYSA-N 213.277 1.102 0 40 BDAB CCn1cc(CN2C[C@H](C)OCC2(C)C)cn1 97139466 YAGVGKQIPDXBGU-NSHDSACASA-N 237.347 1.902 0 40 BDAB CCNC(=O)N[C@@H]1C[C@H]1c1ccc(OC)cc1 69973533 VVCZQSUJWSHVEE-NWDGAFQWSA-N 234.299 1.870 0 40 BDAB CCOCCNC(=O)Nc1ccc(C)cn1 97372742 OPRYFGGIERZFKE-UHFFFAOYSA-N 223.276 1.548 0 40 BDAB CCC(=O)N1CCC[C@H](CNC(=O)C(C)C)C1 84718643 FTAMBZJTNNNAOR-LLVKDONJSA-N 240.347 1.407 0 40 BDAB Nc1cc(-c2ccc3c(c2)CCO3)on1 85278495 HLJWYTUUSRYDCU-UHFFFAOYSA-N 202.213 1.859 0 40 BDAB COC(=O)Cn1cc(C)c(C(F)F)n1 408717334 YOFYSUMVZZIQTL-UHFFFAOYSA-N 204.176 1.302 0 40 BDAB CCCCC/C=C\C(=O)N1CCOCC1 31649302 VRWNDBJEROOXHG-SREVYHEPSA-N 211.305 1.982 0 40 BDAB C=CC(=O)OC12C[C@H]3C[C@H](CC(O)(C3)C1)C2 34583805 DKDKCSYKDZNMMA-ASZHBFLOSA-N 222.284 1.799 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1N 218687139 QPSANWIUZNLNLW-VXGBXAGGSA-N 205.257 1.447 0 40 BDAB C[C@@H]1[C@@H](N2CCOCC2)Oc2ccccc2[C@@H]1O 31716375 OKPDUQLXEMGSTP-GDLCADMTSA-N 249.310 1.407 0 40 BDAB O=C1NC2(CCNCC2)Nc2cc(F)ccc21 72221244 WQYBJOZEFYRXBB-UHFFFAOYSA-N 235.262 1.061 0 40 BDAB COCCNC(=O)Cc1ccc(OC)c(C)c1 74959609 ARMRYXCUQCBAEK-UHFFFAOYSA-N 237.299 1.309 0 40 BDAB COC[C@@H](C)OC(=O)c1cccc(OC)c1 79102183 LMPSBWRRMHXUOO-SECBINFHSA-N 224.256 1.887 0 40 BDAB CCOC(=O)COc1c(F)cccc1F 75880753 YJTHKTRGGJZSGS-UHFFFAOYSA-N 216.183 1.907 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC=C(CO)C1 71289208 KHQSLUKUSIKWGW-VIFPVBQESA-N 213.277 1.592 0 40 BDAB c1ccc(OCCNCc2ccco2)nc1 35287222 RMGIKRSEGHAEEZ-UHFFFAOYSA-N 218.256 1.843 0 40 BDAB C[S@@](=O)c1nncn1[C@H]1C=CCCC1 78995895 PRRZJDGLYPAQEB-RTHLEPHNSA-N 211.290 1.297 0 40 BDAB c1ncn(CCc2nc(-c3ccsc3)no2)n1 78773703 YEOOTGFABGFGIP-UHFFFAOYSA-N 247.283 1.632 0 40 BDAB CCc1ccc(-n2cc[nH]c(=O)c2=O)cc1 71289297 DTTLUJGYRIUKHH-UHFFFAOYSA-N 216.240 1.088 0 40 BDAB NC1(c2ccncc2Br)CC1 215642296 OOIPICOHZVYWBE-UHFFFAOYSA-N 213.078 1.792 0 40 BDAB O=C(O)CCc1cccn1-c1ccccn1 223752640 YBXZWXQGJBLDQS-UHFFFAOYSA-N 216.240 1.890 0 40 BDAB CCOC(=O)c1ccc(C2OCCO2)s1 43210337 FZZQFYUGWXVEBZ-UHFFFAOYSA-N 228.269 1.970 0 40 BDAB CC[C@H](O)CN[C@@H](CC)c1c(C)nn(C)c1C 195561163 CXEJJYGMPCNZAE-RYUDHWBXSA-N 239.363 1.849 0 40 BDAB Cc1cccc(-c2cc(C(N)=O)[nH]n2)c1 89224452 DYPXRGTWGKYRHI-UHFFFAOYSA-N 201.229 1.484 0 40 BDAB COc1ccc([C@H]2CC(CN)=NO2)cc1 222550758 WWVNAPGWSDIAQC-LLVKDONJSA-N 206.245 1.471 0 40 BDAB c1ccc(OCCO[C@H]2CCCNC2)cc1 42775880 QAADPSPDYUIHRA-ZDUSSCGKSA-N 221.300 1.834 0 40 BDAB O=C(Nc1cnn([C@@H]2CCOC2)c1)c1ccco1 96123096 YBXGXJSGTSSVOQ-SNVBAGLBSA-N 247.254 1.690 0 40 BDAB COC(=O)[C@H](Nc1ccnc(C)n1)C(C)(C)C 97228183 VODZUIXXEFASAS-JTQLQIEISA-N 237.303 1.785 0 40 BDAB COc1ccc(COC[C@H](O)CN)cc1Cl 95096279 RQUWCFCXVGUHMO-SECBINFHSA-N 245.706 1.185 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C(=O)C[C@H]2C1 95707331 PEVWOQYGKPDJEW-DTWKUNHWSA-N 225.288 1.832 0 40 BDAB Cc1cccc(-c2ccnn2CCO)c1 96527617 GVYJBSRIHHMUBI-UHFFFAOYSA-N 202.257 1.851 0 40 BDAB CC[C@@H]([C@@H](O)c1cccc(F)c1)S(C)(=O)=O 96519498 XEKIHNPWSOATBJ-QWRGUYRKSA-N 246.303 1.682 0 40 BDAB c1ccc(-c2nc(CC3CCNCC3)no2)nc1 96511435 BVWQZGNJIAIMGG-UHFFFAOYSA-N 244.298 1.674 0 40 BDAB CC(C)(CC(N)=O)NC(=O)[C@H]1CC=CCC1 97374615 VEBHFUBRLUNWQH-VIFPVBQESA-N 224.304 1.113 0 40 BDAB O=C(Nc1cncc(F)c1)C1=CCOCC1 335132882 JHDRXRVANLVHCJ-UHFFFAOYSA-N 222.219 1.506 0 40 BDAB O=C(NCc1cc(Cl)ccn1)[C@@H]1CCCN1 97234174 YMFUPERQFJXVTE-JTQLQIEISA-N 239.706 1.103 0 40 BDAB C[C@@H]1CCCN(c2cc(C(=O)O)cnn2)C1 257197871 LWHLSLKEKWMKPI-MRVPVSSYSA-N 221.260 1.411 0 40 BDAB Cn1nccc1-c1cncc(C[C@@H]2CCNC2)n1 257318518 VOHARQOKLNTBQA-JTQLQIEISA-N 243.314 1.029 0 40 BDAB c1cnc(N2CCC[C@]3(CCNC3)C2)nc1 257697673 KOXIQDDHDRTARB-GFCCVEGCSA-N 218.304 1.057 0 40 BDAB CON1CC[C@H](Nc2cscc2C)C1=O 905005394 YXUMEVLFQLHBBT-QMMMGPOBSA-N 226.301 1.631 0 40 BDAB O=C(N1CCSCC1)N1CC[C@H]1C(F)F 918699111 GDHVBLFYMDNRAG-ZETCQYMHSA-N 236.287 1.495 0 40 BDAB O=C(NCc1cc(F)cc(F)c1)[C@@H]1CCCO1 30164174 VWJLBVHSJGHLGI-NSHDSACASA-N 241.237 1.760 0 40 BDAB CCN(CC)CCNC(=O)c1scnc1C 46737065 KUNKTPPFZQUFBZ-UHFFFAOYSA-N 241.360 1.523 0 40 BDAB O=C(COc1nncc2ccccc12)NC1CC1 47823420 HGYWKTNVPXXGEQ-UHFFFAOYSA-N 243.266 1.287 0 40 BDAB Nc1ncc(Br)c2cc[nH]c12 89212992 UWXGVWGRKNRALI-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB in-vitro CC(C)(C)C(=O)Oc1ccc(NN)cc1 95748800 XIDJDVLVPATONM-UHFFFAOYSA-N 208.261 1.924 0 40 BDAB Nc1cc(C(=O)O)nc(C(F)(F)F)c1 95761243 KUJMRAJCKDRZCH-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB CC(C)(C)C(=O)N1CC(Oc2ccncc2)C1 589989052 SSHUFYUDTQDRQL-UHFFFAOYSA-N 234.299 1.717 0 40 BDAB CC[C@H]1NC(=S)N(C2CCCCC2)C1=O 307635 YSTZOLLAIWSMNH-SECBINFHSA-N 226.345 1.814 0 40 BDAB COc1ccc(OC)c(N[C@H](C)C(=O)O)c1 8702723 IHEQWUXOKRLXLF-SSDOTTSWSA-N 225.244 1.589 0 40 BDAB C=C[C]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)O 1560407436 BXACUBFVIMLMFC-LLVKDONJSA-N 226.252 1.499 0 40 BDAB CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N[C]3C2 1560411706 YQSUDZZAADJTRV-GMSGAONNSA-N 214.310 1.278 0 40 BDAB CCCCN1C(=S)N[C@H](OC)C1(C)C 5783569 JINKGXIDNNTYRT-MRVPVSSYSA-N 216.350 1.728 0 40 BDAB COc1ccccc1OC[C@H]1CNCCO1 11587412 CHUROPRTMCQLIS-SNVBAGLBSA-N 223.272 1.062 0 40 BDAB Cc1ncc2cc(C3CCNCC3)nc(C)n12 205690224 CWBFLVIXKIGASI-UHFFFAOYSA-N 230.315 1.813 0 40 BDAB COC(=O)N[C@H](Cc1ccccc1)C(=O)O 19815842 QGICDLYPUUZBIV-SECBINFHSA-N 223.228 1.038 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@@H]2O 261508469 SVLRAODIFYSKKX-VIFPVBQESA-N 243.303 1.147 0 40 BDAB CCOC(=O)N1CC(=O)c2ccccc2C1 1772715279 NRAKJFSECFFZTN-UHFFFAOYSA-N 219.240 1.841 0 40 BDAB CCC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 14932517 HVFUAXJQLKXITO-UHFFFAOYSA-N 245.282 1.292 0 40 BDAB CCc1ccc(CN2C[C@@H]3C[C@@]3(N)C2)cc1 253606666 RHCOBWPGWAVOJU-UONOGXRCSA-N 216.328 1.782 0 40 BDAB O=C(c1ccccn1)N1CCN2CCC[C@H]2C1 27932688 PFTZSAUFJAHELL-NSHDSACASA-N 231.299 1.002 0 40 BDAB CC(=C1C=C[CH]N1)C1=C2C=C=CC=C2NC1=O 2002106690 YXYCTCORCLANGA-UHFFFAOYSA-N 223.255 1.617 0 40 BDAB COc1ccccc1-c1cnc2n1CCNCC2 2056225967 GSKGCLDSDNYHBO-UHFFFAOYSA-N 243.310 1.704 0 40 BDAB O[C@@H](CN1CCSCC1)c1ccccc1 37505917 OINMYHNQBLNWDQ-LBPRGKRZSA-N 223.341 1.769 0 40 BDAB CCOc1ccccc1N=c1ccc(C#N)n[nH]1 396928097 SITSZFGJMXPNNR-UHFFFAOYSA-N 240.266 1.912 0 40 BDAB Cc1noc([C@@H]2CCCN2C(=O)C2CCC2)n1 72357194 KBJLGNVFJTUTRB-JTQLQIEISA-N 235.287 1.842 0 40 BDAB CC(C)NC(=O)Nc1ccc(C(=O)O)c(O)c1 20209252 DAYCORUXQAZWHG-UHFFFAOYSA-N 238.243 1.620 0 40 BDAB in-vitro CC(=O)N1CCO[C@H](c2ccc(C)cc2)C1 41171055 VVIHFSJIAYUPEU-ZDUSSCGKSA-N 219.284 1.915 0 40 BDAB COc1cccc(CC(=O)N2CCOCC2)c1 33023601 HGLHXBSFVHDSBR-UHFFFAOYSA-N 235.283 1.097 0 40 BDAB COC(=O)[C@H]1Sc2nc3ccccc3n2C1=O 510074 BAGLRHBAYYNHKS-QMMMGPOBSA-N 248.263 1.324 0 40 BDAB COC(=O)c1cc(-c2ncccc2C)on1 1857794094 LRBABHQIOAWEHD-UHFFFAOYSA-N 218.212 1.832 0 40 BDAB O=C(c1cccnc1Cl)N1CCC(O)CC1 19281550 UGQFVBMSGHKLNH-UHFFFAOYSA-N 240.690 1.332 0 40 BDAB CCN(C(=O)[C@H]1C[C@H]1C(=O)O)c1ccccc1 37516613 CEAFTXCGSLKSQD-WDEREUQCSA-N 233.267 1.760 0 40 BDAB CC(C)C[C@H]1CCC[C@@]12NC(=O)NC2=O 1665188 KVBWBUMNECFZSJ-LDYMZIIASA-N 210.277 1.411 0 40 BDAB COc1cc([C@H](C)S(=O)(=O)O)ccc1O 1681971 WHJDNQHMSPQBRS-LURJTMIESA-N 232.257 1.350 0 40 BDAB C[C@H]1CNC(=S)N(c2ccc(F)cc2)C1=O 1711060 CZLHYVBZPPCAAH-ZETCQYMHSA-N 238.287 1.683 0 40 BDAB CC(=O)O[C@H]1Cc2ccccc2[C@H]1OC(C)=O 1717830 ZSAGZMJOVRIXMF-QWHCGFSZSA-N 234.251 1.779 0 40 BDAB NC(=O)C(=O)C(c1ccccc1)c1ccccc1 1733985 FSGRWZMQKPDIRQ-UHFFFAOYSA-N 239.274 1.873 0 40 BDAB Cc1ccc(C)c(NS(=O)(=O)N(C)C)c1 4314043 GWSQHQUVTXTLFA-UHFFFAOYSA-N 228.317 1.522 0 40 BDAB O=Cc1ccc(N2CCCC2=O)c(F)c1 6862870 AVUFAAVLFNROTN-UHFFFAOYSA-N 207.204 1.765 0 40 BDAB Cc1c(O)c(=O)ccn1Cc1ccccc1 7992425 DJXFYXVBMAAEKZ-UHFFFAOYSA-N 215.252 1.911 0 40 BDAB biogenic CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2 100002433 XBMPXAYRLNNWET-ITSCGTHASA-N 237.299 1.546 0 40 BDAB CN(CCO)C1=CC(=O)OC12CCCCC2 1467840 FZCYAOFIGKQVOF-UHFFFAOYSA-N 225.288 1.054 0 40 BDAB O=C(C[C@@H]1C=CCC1)N[C@@H]1CCc2nccn2C1 97197811 LGOQGCGAMSLKKA-VXGBXAGGSA-N 245.326 1.670 0 40 BDAB OCCN(CCO)CC1CCCCCC1 97140488 JPOOSCCDBKRNOX-UHFFFAOYSA-N 215.337 1.243 0 40 BDAB O=C(O)[C@@H]1C[C@H]1c1ccc2c(c1)OCO2 1672317 SEACYFQFBLSTIZ-JGVFFNPUSA-N 206.197 1.603 0 40 BDAB O=C(CC[C@H]1CCCCN1)N1CCCC1 50931136 VIOMABWZLFDNOS-LLVKDONJSA-N 210.321 1.531 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2ncccc2O)n1 44891396 INYHABQLBDZSQN-UHFFFAOYSA-N 246.270 1.239 0 40 BDAB COC[C@@H]1CCCN(c2nc(N)cs2)C1 103695341 SWGCETSTYMFDOO-MRVPVSSYSA-N 227.333 1.588 0 40 BDAB O=C(NCc1cccs1)NC[C@@H]1CCCO1 48236139 DGCCWDVJAREJDJ-VIFPVBQESA-N 240.328 1.726 0 40 BDAB Cc1cnc(NC(=O)[C@@H](C)n2cccn2)s1 28271018 ANBJEHSCPCTKGU-MRVPVSSYSA-N 236.300 1.848 0 40 BDAB Cc1cc(C)c2c(n1)nn1c(NN)cc(C)nc21 2363875 MRSKIVGYEHJZCE-UHFFFAOYSA-N 242.286 1.488 0 40 BDAB CCOC(=O)[C@@H](C#N)c1cccc(F)c1C#N 115981447 NKOUSNNLTVSVBY-JTQLQIEISA-N 232.214 1.868 0 40 BDAB CN(C(=O)CSCC(=O)O)C1CCCCC1 3379272 OBHLBCSJXQBZAK-UHFFFAOYSA-N 245.344 1.595 0 40 BDAB NC(=O)[C@@H]1C[C@]12CCCc1ccccc12 95404728 TZXXNVLCOUTFAV-AAEUAGOBSA-N 201.269 1.766 0 40 BDAB CC(=O)N[C@@H](C(=O)NC1CCCC1)C(C)C 12885185 LEESOMGYFJPEPN-LLVKDONJSA-N 226.320 1.206 0 40 BDAB CNC(=O)CSc1ccccc1C(=O)O 12916940 YADDRFGZTMMLSY-UHFFFAOYSA-N 225.269 1.223 0 40 BDAB COC(=O)Cn1ccc(=O)c2ccc(F)cc21 64874582 GJRKQZHPMHFQFL-UHFFFAOYSA-N 235.214 1.314 0 40 BDAB CCOc1ccc(O[C@H]2CCNC2)cc1 14632230 XLNAXXXXGWNMDS-LBPRGKRZSA-N 207.273 1.826 0 40 BDAB in-vitro COC[C@@H](C)NS(=O)(=O)c1cccs1 7376890 QBBXIZFDTTYZKO-SSDOTTSWSA-N 235.330 1.061 0 40 BDAB CS(=O)(=O)N1CC[C@H](Nc2ccccc2)C1 69122554 FYZACNKBSUCODD-NSHDSACASA-N 240.328 1.132 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](O)[C@H]2OCCC[C@H]21 91304372 YGPOVGXTDBUOGY-UTLUCORTSA-N 243.303 1.146 0 40 BDAB Cc1ccccc1CC(=O)N[C@@H]1CCCN[C@@H]1C 91496288 KBXZSDVFUSDXGW-TZMCWYRMSA-N 246.354 1.794 0 40 BDAB COc1ccccc1-c1cc(O)n2ncnc2n1 18223188 LLOZOCBQPJPILO-UHFFFAOYSA-N 242.238 1.506 0 40 BDAB CC[C@@H](C)NC(=O)N1CCC[C@H](CCO)C1 71920278 OYTLFJKUWQXWSS-GHMZBOCLSA-N 228.336 1.589 0 40 BDAB CCOC(=O)c1ccn(-c2ccccn2)n1 66352028 RNDNIJFJAVPSCV-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB CC(=O)Nc1sccc1C(=O)NC1CC1 70772566 HYNRMTNLHPWAFM-UHFFFAOYSA-N 224.285 1.599 0 40 BDAB CCOC(=O)Cc1ccc2cccnc2n1 72191257 CIZLORHQAYCNTB-UHFFFAOYSA-N 216.240 1.735 0 40 BDAB in-vitro CCc1cnc(NC(=O)N2CC[C@H](O)C2)s1 97085222 NAVUJQJJWXJECM-ZETCQYMHSA-N 241.316 1.304 0 40 BDAB CNC[C@H](C)CNC(=O)c1ccc(F)c(F)c1 95971605 DZULDHPFVOVYLT-QMMMGPOBSA-N 242.269 1.550 0 40 BDAB CC(C)N1[C@H](Cn2cccn2)C[C@@H]2CNCC[C@@H]21 306129264 HYYRVRYJCPRSEQ-RDBSUJKOSA-N 248.374 1.344 0 40 BDAB CC(C)(C)OC(=O)[C@H](O)Cc1ccccc1 38284126 GMYNKCIZSNJVEE-LLVKDONJSA-N 222.284 1.932 0 40 BDAB O=C([C@H]1C[C@@H]1c1ccccc1)N1CCNCC1 38478354 WHBRACGDXAWFBY-OLZOCXBDSA-N 230.311 1.222 0 40 BDAB CN(C)[C@@H]1CCCC[C@H]1N(CCO)C1CC1 79423138 SQUWYBOMJCWVLV-CHWSQXEVSA-N 226.364 1.316 0 40 BDAB O=C1CC[C@@H](COc2ccc(F)cc2)O1 33364582 DVMPMJDABQVPJA-JTQLQIEISA-N 210.204 1.910 0 40 BDAB CC(=O)OCC12CC(Br)(C1)C2 38417353 OMJXKHBQHGOAQP-UHFFFAOYSA-N 219.078 1.867 0 40 BDAB COC(=O)[C@@H]1CC[C@@]2(C1)SCCC[S@@]2=O 217905621 OKWMDXTUNBPVJQ-FFIJEWMLSA-N 248.369 1.541 0 40 BDAB CCOC(=O)c1cc(C)c(C(=O)OCC)[nH]1 32171354 HIHHBIPXHZOHJJ-UHFFFAOYSA-N 225.244 1.677 0 40 BDAB COC(=O)CCc1ccc2[nH]c(C)nc2c1 217767539 SQIUTZBTMZRATE-UHFFFAOYSA-N 218.256 1.977 0 40 BDAB CC(=O)c1ccc(=O)[nH]c1/C=C/N(C)C 39315780 FLJCJGRJHJFVGA-VOTSOKGWSA-N 206.245 1.110 0 40 BDAB CC(C)C(=O)N1CCO[C@H](c2ccncn2)C1 72383249 GSDLSNBCJSJRPX-NSHDSACASA-N 235.287 1.033 0 40 BDAB CCc1nnc2sc(-c3ccc[n+](C)c3)nn12 226774208 CETGLMCSWNRKOK-UHFFFAOYSA-N 246.319 1.240 0 40 BDAB Cc1cc(C(=O)NCCOc2ccccc2)no1 49984498 KMNVECDYNXTPKN-UHFFFAOYSA-N 246.266 1.792 0 40 BDAB Cc1ccc(-c2noc(C3CNC3)n2)cc1 48981099 WBJIHLXAXRQBNQ-UHFFFAOYSA-N 215.256 1.732 0 40 BDAB O=C(O)[C@H]1CCN(c2nccnc2Cl)C1 96515929 PFPHDKVKPPRVQU-LURJTMIESA-N 227.651 1.041 0 40 BDAB Cc1nn(CCF)cc1Br 95093825 GVYJTCPEMCPVTA-UHFFFAOYSA-N 207.046 1.924 0 40 BDAB Cc1nc([C@@H](N)c2ccc(Cl)cc2)nn1C 95534065 XWMZVCOFDJPNSU-JTQLQIEISA-N 236.706 1.825 0 40 BDAB Cc1ccc(C(=O)[C@@H]2C[C@@H]2C(=O)O)cc1 144562082 FWPPIRLWPCFDST-ZJUUUORDSA-N 204.225 1.898 0 40 BDAB COCC(=O)N1CCC2(CCCCN2C)CC1 96051208 ICEJEOQUOKLMEA-UHFFFAOYSA-N 240.347 1.110 0 40 BDAB C[C@@H](O)[C@H]1CCN(CC2(O)CCCCC2)C1 95993818 YUTBNTZMHMSKGP-NEPJUHHUSA-N 227.348 1.384 0 40 BDAB C[C@@H]1C[C@H](c2ccccc2F)N(CC(N)=O)C1 98015860 KHVZQBBKGZWEEO-BXKDBHETSA-N 236.290 1.694 0 40 BDAB N[C@@H]1CCCN(c2cc3c(nn2)CCCC3)C1 96516125 DLLVLRQLIBGLPE-LLVKDONJSA-N 232.331 1.283 0 40 BDAB COc1ccc(C2=C(C(=O)O)C(=O)OC2)cc1 242592410 OTAHBLLRIJMLCP-UHFFFAOYSA-N 234.207 1.090 0 40 BDAB c1c[nH]c(-c2nccnc2CC2CCNCC2)n1 257284175 PBNAEFCNSIKQSY-UHFFFAOYSA-N 243.314 1.409 0 40 BDAB CC(C)Cn1cc(CNCc2cnn(C)c2)cn1 256053256 QSRYSQHYZFMFBG-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB c1cc2[nH]ncc2cc1C[C@H]1CNCCOC1 257197657 FWJGBBRDVOIFNU-NSHDSACASA-N 231.299 1.341 0 40 BDAB Cc1nccc(C2CN(C3CCOCC3)C2)n1 257320621 VXOZLSCGQOVZQN-UHFFFAOYSA-N 233.315 1.363 0 40 BDAB O[C@@]1(COc2ccccc2)CCCNCC1 258599080 UNTRXMKISAFXNO-ZDUSSCGKSA-N 221.300 1.570 0 40 BDAB Cc1nn2c(c1Br)OC[C@@H](C)C2 256053060 PUWZUZUFIFVNSF-YFKPBYRVSA-N 231.093 1.983 0 40 BDAB COCC(=O)c1ccc(Cl)cc1C(=O)OC 390660218 PWHDHVCSAFTFDC-UHFFFAOYSA-N 242.658 1.956 0 40 BDAB C[C@H]1C(=O)NC(=O)c2ccc(Br)n21 575410766 GFOOJXJRLLDDNT-BYPYZUCNSA-N 243.060 1.082 0 40 BDAB C[C@H]1CCC(C)(C)N1C(=O)C12CCN(CC1)C2 909472037 MQAFWGUYZHKDDS-NSHDSACASA-N 236.359 1.872 0 40 BDAB CC(C)(C)OC(=O)CN1C[C@H](O)C(C)(C)C1 387759166 CPPOGBWMVVVHDN-VIFPVBQESA-N 229.320 1.031 0 40 BDAB CCCNS(=O)(=O)c1c(C)nn(CC)c1C 28577457 MUZYFSXPACNNQN-UHFFFAOYSA-N 245.348 1.208 0 40 BDAB CC(C)(C)OC(=O)NCc1nc(C2CC2)no1 70458845 MIRKHHGLZNDTCL-UHFFFAOYSA-N 239.275 1.972 0 40 BDAB O=C(CC1CCCCC1)N1CCC(O)CC1 35110879 KFCPEQRSMYQNCJ-UHFFFAOYSA-N 225.332 1.940 0 40 BDAB NC(=O)CN1[C@H]2CC[C@H]1CC(=CC1CC1)C2 1776009069 HOZMXAHNJHUUHA-RYUDHWBXSA-N 220.316 1.435 0 40 BDAB COC(=O)COCC(Cl)(Cl)Cl 1083809206 YHAFUYRBRSKXLE-UHFFFAOYSA-N 221.467 1.546 0 40 BDAB CCOCCOc1cc(Cl)ncn1 48630951 ZBKOPFKNIHWSEH-UHFFFAOYSA-N 202.641 1.545 0 40 BDAB COC(=O)c1oc(CN2CCCC2)cc1C 58203539 XHTDIORXHXZUQN-UHFFFAOYSA-N 223.272 1.970 0 40 BDAB C[C@H]1C[C@H]1C(=O)NC(C)(C)C(C)(C)C(=O)O 83643867 LFBPYQQWKUKPCS-JGVFFNPUSA-N 227.304 1.648 0 40 BDAB CCCCc1nnc(SCC(F)F)n1N 76065384 BVFWRWJYOIVVSX-UHFFFAOYSA-N 236.291 1.692 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1cccn1C 97139282 MRDXGUAKUHICCX-AWEZNQCLSA-N 235.375 1.797 0 40 BDAB CC(C)(C)OC(=O)N1Cc2ncccc2[C@@H](N)C1 97463353 HWFQJVDKHIDJJT-JTQLQIEISA-N 249.314 1.832 0 40 BDAB in-vitro COC(=O)/C=C(/Nc1ccccc1)C(=O)OC 100021387 LCHIHUQAZKSJRB-CSKARUKUSA-N 235.239 1.328 0 40 BDAB CCc1nc([C@@H]2CCCN2Cc2ccon2)no1 76019773 NGHYTSPCRPPUCU-JTQLQIEISA-N 248.286 1.957 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CN)OC1 204360146 FYBWMCCCMJFURO-BDAKNGLRSA-N 230.308 1.017 0 40 BDAB COC(=O)c1ccc2c(c1)NC(=O)C2(C)C 334208654 MCCNOZMFPKXJPI-UHFFFAOYSA-N 219.240 1.703 0 40 BDAB COC(=O)CCCN1C[C@@H](C)C[C@H](C)C1 22538782 RWFHGQXTRZOVHY-QWRGUYRKSA-N 213.321 1.918 0 40 BDAB COC(=O)C1CCN(C(=O)C(C)C)CC1 35174971 UJXSCSPKGQZKMJ-UHFFFAOYSA-N 213.277 1.054 0 40 BDAB CCOC(=O)c1cnc(N(CC)CC)nc1C 14607448 ITOKKXWHGIWJJW-UHFFFAOYSA-N 237.303 1.808 0 40 BDAB O=c1[nH]cncc1OCc1ccccc1 18205525 BAKPIPOHWIYYGO-UHFFFAOYSA-N 202.213 1.349 0 40 BDAB Nc1ccc(-c2cnc(=NCC3CC3)[nH]c2)cc1 1888922003 BDUVIQMQMDJOIX-UHFFFAOYSA-N 240.310 1.970 0 40 BDAB COc1ccccc1CCC(=O)N(C)C 22611158 YADVMJAVKCOJTI-UHFFFAOYSA-N 207.273 1.716 0 40 BDAB COc1cc(C(=O)O)cc2cnccc12 1857790659 FBCFDRGYZCVHLE-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CCOC(=O)N1CCN(C(=O)OCC)[C@@H](C)C1 1589825 NEUYJXYCELJYTG-VIFPVBQESA-N 244.291 1.306 0 40 BDAB O=c1cc(Cl)nc(O)n1-c1ccccc1 2446918 MSQUPIDGZDKBJN-UHFFFAOYSA-N 222.631 1.592 0 40 BDAB NC(=O)[C@H]1CCCN1CCCOc1ccccc1 61759101 IOFMPOTYFPHZJG-CYBMUJFWSA-N 248.326 1.405 0 40 BDAB Cc1nnc(-c2ccc(C(=O)NC3CC3)cc2)o1 74706613 QGEHSBVENHRGMC-UHFFFAOYSA-N 243.266 1.937 0 40 BDAB NC(=O)C[C@H](CC(=O)O)c1ccc(F)cc1 84498833 AWXZXWCYAOWCSN-MRVPVSSYSA-N 225.219 1.259 0 40 BDAB COc1cccc(Cn2nnc(C(=O)O)c2C)c1 50215189 FVHZNYHBOIHKTF-UHFFFAOYSA-N 247.254 1.342 0 40 BDAB O=C(O)CCC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2 500156 JSLHQOQJMVNMBF-YIZRAAEISA-N 212.245 1.583 0 40 BDAB CCc1ccc(C(=O)Nc2nnn(C)n2)cc1 558110 GHGQEOYCOCMLBI-UHFFFAOYSA-N 231.259 1.025 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@H](C(=O)O)C2)n1 22217303 PJGJFHHPYYCMCU-JTQLQIEISA-N 248.282 1.327 0 40 BDAB CC(=O)Nc1ccc([C@@H]2NC(=O)CS2)cc1 141465 GQNOSOOGSIRKDO-LLVKDONJSA-N 236.296 1.507 0 40 BDAB CCn1ncc(Cl)c1C(=O)n1cccn1 375870 LGWJJVCVKHMEQQ-UHFFFAOYSA-N 224.651 1.441 0 40 BDAB Nc1nc(COc2ccc(F)cc2)ns1 22995833 OOUJJMSUAYGQCS-UHFFFAOYSA-N 225.248 1.838 0 40 BDAB O=C([C@@H]1C[C@H]2CC[C@@H]1C2)N1CCOCC1 1456931 YVTIESYRYCGMKX-HBNTYKKESA-N 209.289 1.281 0 40 BDAB COc1ccc(C[C@H](N)C(=O)O)cc1Cl 1679136 FVFCTFGTAWTEIF-QMMMGPOBSA-N 229.663 1.303 0 40 BDAB CCC/C=C(/C)C1(C)C(=O)NC(=O)NC1=O 1844718 HSRAZMPLBVHJNH-SREVYHEPSA-N 224.260 1.105 0 40 BDAB Cn1nc(/C=C/c2ccccc2)ccc1=O 4002319 LLZYACOOTFNJNI-BQYQJAHWSA-N 212.252 1.951 0 40 BDAB CN(C)C(=O)CSC(=S)N1CCCC1 4740860 SVSSPSKPDFJLEA-UHFFFAOYSA-N 232.374 1.189 0 40 BDAB NC(=O)c1c(N)sc2c1C1CCN2CC1 6855241 SDAPFDQDYUHSNU-UHFFFAOYSA-N 223.301 1.127 0 40 BDAB Nc1nc(=O)cc(NC2CCCCC2)[nH]1 8617068 JQCXVMUVGHUTLI-UHFFFAOYSA-N 208.265 1.097 0 40 BDAB C1C[C@H](c2noc([C@H]3C[C@H]4CC[C@H]3O4)n2)CO1 107361655 DTMVLNFCRNLPQZ-QCLAVDOMSA-N 236.271 1.608 0 40 BDAB COCc1ccccc1C(=O)N1CCC[C@H](O)C1 35205964 JOBMQXABULEKAR-LBPRGKRZSA-N 249.310 1.430 0 40 BDAB CNC(=O)CN1CCC[C@H](C(F)(F)F)C1 58888888 REQYDTMRYOHNFL-ZETCQYMHSA-N 224.226 1.007 0 40 BDAB NNc1nc2c(F)cc(F)cc2s1 2455681 LAENBFICDUZEPJ-UHFFFAOYSA-N 201.201 1.860 0 40 BDAB in-vitro O=C(O)CCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 2454788 PDTMETFOBGFEEU-IUCAKERBSA-N 239.271 1.026 0 40 BDAB CCN(CC)c1ccc(C(=O)NC)cc1N 106160292 BUVOYOSEJOUHCZ-UHFFFAOYSA-N 221.304 1.475 0 40 BDAB c1ccc(-n2cnnc2[C@H]2CCNC2)cc1 62132818 FCGARNDSTMKGHH-JTQLQIEISA-N 214.272 1.344 0 40 BDAB Cc1nc(CC(=O)NC[C@H]2CCCO2)cs1 48416236 BOHFKONPIURKJK-SNVBAGLBSA-N 240.328 1.289 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ncccc2C(N)=O)C1 12900355 JRSDHPHUXZXISQ-NXEZZACHSA-N 233.315 1.663 0 40 BDAB Cc1ccnc(NC(=O)c2cc(C)n[nH]2)c1 48608696 HSLPUIMYFQLOME-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB N[C@H](Cc1cc(F)c(F)c(F)c1F)C(=O)O 49588133 XPEAYFZWBKHVDF-RXMQYKEDSA-N 237.152 1.197 0 40 BDAB Cc1nc([C@H]2COCCN2CCC(C)C)no1 96000297 FYWJKFOZZMGQSS-LLVKDONJSA-N 239.319 1.797 0 40 BDAB CCCNC(=O)[C@@H]1CC(c2ccccc2O)=NO1 4505221 QVWOCXNAPNOTRT-LBPRGKRZSA-N 248.282 1.411 0 40 BDAB CC[C@H](C)NC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 4700771 CYDHGRHMLIWNRZ-DCAQKATOSA-N 240.347 1.596 0 40 BDAB Cc1ccc(NC(=O)NC[C@@H](C)O)cc1 6922930 HBPDGOQSCLUVEY-SECBINFHSA-N 208.261 1.497 0 40 BDAB CC(=O)CS(=O)(=O)c1ccc(F)cc1F 67172808 GHRUQBLJYCXLOO-UHFFFAOYSA-N 234.223 1.328 0 40 BDAB CCCc1cc(=O)[nH]c(C2(N)CCCCC2)n1 68577006 DICBKEDAHWGKNX-UHFFFAOYSA-N 235.331 1.841 0 40 BDAB c1ccc(NCCN2CCOCC2)cc1 19850255 SAZUWZDBGLLRTE-UHFFFAOYSA-N 206.289 1.431 0 40 BDAB Cc1ccccc1CC(=O)NCCCCC(=O)O 70198275 XCWNIGCKLXXAHP-UHFFFAOYSA-N 249.310 1.909 0 40 BDAB CCN(CC)CC(=O)Nc1ccc(N)cc1C 8703600 IHFYWSGSCRNJNI-UHFFFAOYSA-N 235.331 1.858 0 40 BDAB C[C@@H](CC1CC1)NC(=O)N[C@](C)(CO)C1CC1 95966593 RQNICYWMEJQLLF-TVQRCGJNSA-N 240.347 1.635 0 40 BDAB C[C@H](NC(=O)c1cccc2cc[nH]c12)C(=O)O 88731002 NYICVQMLFPCITI-ZETCQYMHSA-N 232.239 1.371 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CCC[C@@H]2CCC[C@H]21 89765059 WWJSPEKJNFEGTO-CMPLNLGQSA-N 246.310 1.780 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3[C@@H](C2)C3(C)C)no1 76041079 GXRBGKFBSDUSJF-DTORHVGOSA-N 220.272 1.711 0 40 BDAB CC(C)(C)OC(=O)N1CCc2oncc2C1 306837563 VPRYDLLYWMJNIV-UHFFFAOYSA-N 224.260 1.968 0 40 BDAB COC(=O)c1c(Br)noc1C 39040183 WASAAXGZSAUBPI-UHFFFAOYSA-N 220.022 1.532 0 40 BDAB CCOCCNCc1ccc(OC)cc1 35098215 YSACNBFCGVPBBC-UHFFFAOYSA-N 209.289 1.821 0 40 BDAB CCC(=O)N1CCC[C@@H]1c1cnccn1 72361312 AHSFDAIVZUMQNH-SNVBAGLBSA-N 205.261 1.550 0 40 BDAB CC[C@H](N)Cn1nc(-c2cccs2)oc1=O 72389612 NEUBFFVEKQJMCH-ZETCQYMHSA-N 239.300 1.302 0 40 BDAB OCCN1CCC(O)(c2ccccc2F)CC1 72351164 KQLRAOBFEUKHEJ-UHFFFAOYSA-N 239.290 1.101 0 40 BDAB N[C@@H](CO)c1ccc(F)c(Br)c1 38124659 ZPXDVXWASIRRFV-QMMMGPOBSA-N 234.068 1.580 0 40 BDAB CC(C)C[C@H](N)CN1CCN(C(C)C)CC1 36190239 GXZYHHKWFGMKAX-ZDUSSCGKSA-N 227.396 1.386 0 40 BDAB Cc1nc(-c2ccc(F)cc2)n(O)c1C(=O)O 75394504 LELUZQVRSILVBC-UHFFFAOYSA-N 236.202 1.933 0 40 BDAB Cc1[nH]nc2nc(-c3ccncc3)nc(N)c12 78066942 VYCKPCRFRSNUMN-UHFFFAOYSA-N 226.243 1.306 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCCNC(=O)C1 72482113 OSAXWHKEQRUBFV-QMMMGPOBSA-N 228.292 1.180 0 40 BDAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1 211216998 GMNWHMJRYFBQOV-LBPRGKRZSA-N 234.299 1.188 0 40 BDAB Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 71928130 YYXHTIDOEHCARN-UHFFFAOYSA-N 244.229 1.328 0 40 BDAB c1cncc(-c2nnc3n2CCCCN3)c1 79387587 WCAFXSSBATVQKU-UHFFFAOYSA-N 215.260 1.546 0 40 BDAB NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1 46455303 MFJPGKGEOWEZOH-UHFFFAOYSA-N 205.192 1.315 0 40 BDAB CCS[C@H]1CC[C@H](N(C)S(C)(=O)=O)C1 84811805 VAKMPKBEVNHFTQ-IUCAKERBSA-N 237.390 1.552 0 40 BDAB CN1CCN(c2cc(N)c(Cl)cc2N)CC1 45891236 ODNBRLSVVOGWQV-UHFFFAOYSA-N 240.738 1.256 0 40 BDAB CC(C)NC(=O)c1ccc(NC2CC2)c(N)c1 225409357 FEMVNASEDDWHMG-UHFFFAOYSA-N 233.315 1.981 0 40 BDAB Cc1ccc(NC(=O)N/C=C/C(=O)O)cc1 222694849 OQXWIZDOHNXWNU-VOTSOKGWSA-N 220.228 1.715 0 40 BDAB Cc1cc(N2CC(N)C2)c2ccccc2n1 82593111 RHINVHILZJJAGH-UHFFFAOYSA-N 213.284 1.691 0 40 BDAB COc1cc(OC)c2[nH]cc(C(C)=O)c(=O)c2c1 225816081 YHJFOEHNYNWYIW-UHFFFAOYSA-N 247.250 1.748 0 40 BDAB COC(=O)c1cc(OC(C)C)ccc1O 82722678 QNNFYALZHRXEJK-UHFFFAOYSA-N 210.229 1.966 0 40 BDAB COCCOc1cc(C(=O)OC)cc(N)c1C 95095522 FKHLCLOXUHNVEM-UHFFFAOYSA-N 239.271 1.389 0 40 BDAB N[C@H]1CCN(c2cc(-c3ccncc3)[nH]n2)C1 96517193 IBDJIPYNQFNQRS-JTQLQIEISA-N 229.287 1.009 0 40 BDAB Nc1cccc(-c2cnn3c2OCCC3)c1 623284990 NIOWBXPQTNXDMZ-UHFFFAOYSA-N 215.256 1.915 0 40 BDAB C[C@@H](O)[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 702853730 MOOOQGGRBMPWJI-DTWKUNHWSA-N 229.320 1.870 0 40 BDAB CC[C@@H](C)OCc1nn(C)cc1C(=O)OC 575441399 MWCRERYWZUQBKY-MRVPVSSYSA-N 226.276 1.522 0 40 BDAB COc1ccc2c(O)c(C)c(O)nc2c1 685937231 OLMKQPYFNJQKII-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB CC(C)(C)OC(=O)NCc1ccc(N)nc1 72225120 WJWYLWHOKPLYRL-UHFFFAOYSA-N 223.276 1.689 0 40 BDAB in-vitro C[C@H]1CN(c2ncnc3c2ccn3C)C[C@H](C)O1 1166969463 UVEBRIAJCBLNAY-UWVGGRQHSA-N 246.314 1.582 0 40 BDAB COC[C@H](C)NCCN1CCCCC1 49799941 GCVOCRZMMIDWMK-NSHDSACASA-N 200.326 1.097 0 40 BDAB CC(=O)NC(C)(C)c1noc(-c2ccncc2)n1 72548950 DUDLGJSWNOHMBC-UHFFFAOYSA-N 246.270 1.503 0 40 BDAB NC[C@H]1[C@@H]2CN(CCc3ccccc3)C[C@H]12 247650441 MTVLERFBUUMJEA-ZSOGYDGISA-N 216.328 1.366 0 40 BDAB CO[C@@H](CNc1nccn2cnnc12)C(C)(C)C 75063193 AFLXBELCAMEMPA-VIFPVBQESA-N 249.318 1.597 0 40 BDAB COCC(=O)N[C@H](C)Cc1cccs1 38935395 ZQXVOVBIRHLRBY-MRVPVSSYSA-N 213.302 1.442 0 40 BDAB CNC(=O)CCN1CC[C@H](CC(C)C)C1 80643388 WOJDTLHHXLIPEU-LLVKDONJSA-N 212.337 1.491 0 40 BDAB COc1ccc([C@@H](OC)C(=O)O)c(OC)c1 71602643 PRWZUFAXUZDJGH-SNVBAGLBSA-N 226.228 1.476 0 40 BDAB Cc1cnc2cc(N)nn2c1C(F)(F)F 1548918917 PQWIVGILLRVQPL-UHFFFAOYSA-N 216.166 1.639 0 40 BDAB NC(=O)c1ccccc1[C@@H]1CCCNC1 143052151 HUHDIXQQKGYBMP-SECBINFHSA-N 204.273 1.253 0 40 BDAB Nn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S 34458490 LMUHLGRSNSGSAZ-UHFFFAOYSA-N 245.311 1.727 0 40 BDAB CCOC(=O)CC(=O)c1cccc(F)c1O 1772714811 XLOPSZYLIVFHOE-UHFFFAOYSA-N 226.203 1.667 0 40 BDAB Cc1ccc2cc(CO)c(=O)[nH]c2c1C 11727934 NNTFIQVUMTZJBR-UHFFFAOYSA-N 203.241 1.637 0 40 BDAB C[C@H](N)C(=O)Nc1ccccc1Br 11958051 OUCKZCVLWMYYJR-LURJTMIESA-N 243.104 1.735 0 40 BDAB O=C(/C=C\c1ccccc1)N1CCOCC1 12433064 AXICCPYRMWRPMS-SREVYHEPSA-N 217.268 1.559 0 40 BDAB CNCc1ccc(CN2CCCN(C)CC2)cc1 19367734 IAMOTCGZNDFBJW-UHFFFAOYSA-N 247.386 1.544 0 40 BDAB CCOCCCNc1nnc(S)s1 6649883 QZHRKPYTCNICOC-UHFFFAOYSA-N 219.335 1.665 0 40 BDAB in-vitro COCCOC(=O)c1ccccc1C(=O)O 5701136 NGFWAKGWMSOVMP-UHFFFAOYSA-N 224.212 1.188 0 40 BDAB COC(=O)[C@@H](CC(C)C)NC(=O)NCC(C)C 5353800 GRYXJKNQWXRUAW-SNVBAGLBSA-N 244.335 1.529 0 40 BDAB O=C(Cn1ccnc1)N1CCCCCCC1 40023615 YTLJVTGFGMDVKZ-UHFFFAOYSA-N 221.304 1.676 0 40 BDAB CC(C)C(=O)N[C@H](C(=O)O)c1cccs1 41248235 KZTVMIFEYCGECC-QMMMGPOBSA-N 227.285 1.646 0 40 BDAB CC(C)(C)n1cc(NC(=O)c2cn[nH]n2)cn1 49431201 SYBVRBMZEOUVIJ-UHFFFAOYSA-N 234.263 1.009 0 40 BDAB OC1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100415068 UWPSQQFDOPUEJL-SDDRHHMPSA-N 207.317 1.655 0 40 BDAB CC[C@H]1CN(C(=O)c2cccs2)CCO1 40497505 NCCDJFVDFYSEFV-VIFPVBQESA-N 225.313 1.999 0 40 BDAB COCc1nnc(NC(=O)C(C)(C)C)s1 380354 MNROLQSRWWZWPU-UHFFFAOYSA-N 229.305 1.669 0 40 BDAB COc1cn(-c2ccccc2)nc1C(=O)N(C)C 32814989 RRCQRBMKKRCPIH-UHFFFAOYSA-N 245.282 1.583 0 40 BDAB COC(=O)c1c(N)sc(C(C)=O)c1C 570622 BTOISZCZRFSKPL-UHFFFAOYSA-N 213.258 1.628 0 40 BDAB c1cnc2nc(CSc3nncs3)cn2c1 576875 XQXKNBJYVCYCLQ-UHFFFAOYSA-N 249.324 1.873 0 40 BDAB Brc1cnc([C@H]2CCCN2)nc1 70947360 VRWNNUCLJLQNND-SSDOTTSWSA-N 228.093 1.664 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@]2(C[C@@H]2N)C1 76675071 UBFVBBDUCZLJAJ-JOYOIKCWSA-N 226.320 1.735 0 40 BDAB COC(=O)[C@H](N)c1ccc(OC(F)F)cc1 37459784 CSVCNZXLGYSWCN-MRVPVSSYSA-N 231.198 1.461 0 40 BDAB biogenic C[C@H]1CN(C[C@H](O)c2ccccc2)C[C@@H](C)O1 12410343 SSOPCJHJRAAACK-SCRDCRAPSA-N 235.327 1.829 0 40 BDAB NC(=O)[C@@H](N)CC12CC3CC(CC(C3)C1)C2 1643440 GIFUIGLMTVCHRC-ZQMDXNIRSA-N 222.332 1.406 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)C1CCC1 42511571 KVUGUTQYXWFLLI-SECBINFHSA-N 207.277 1.188 0 40 BDAB COCCn1c(-c2ccc(OC)cc2)cnc1N 4103073 LPAIHDYXLZLGEU-UHFFFAOYSA-N 247.298 1.787 0 40 BDAB CCCCCNC(=O)C(=O)N1CCCCC1 6596716 HCIILKGBKTYFKX-UHFFFAOYSA-N 226.320 1.305 0 40 BDAB CCOC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 8477017 HYUWGSZNIJZDOD-NEPJUHHUSA-N 226.272 1.671 0 40 BDAB CC1(C)OC[C@H]([C@@H]2C[C@@H]3OC(C)(C)O[C@H]3O2)O1 106382443 AKKRBVFGAWFTRW-AXTSPUMRSA-N 244.287 1.404 0 40 BDAB CC(C)c1nccc(N2CCC[C@H](C(N)=O)C2)n1 106462432 QCJOYXKMNKZSNU-JTQLQIEISA-N 248.330 1.302 0 40 BDAB C[C@H](O)CNC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 97178361 GJXRRXCAGBDQNA-XXILOJSOSA-N 237.274 1.426 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)no1 45524491 QDPCRXVPSCJNTA-VXNVDRBHSA-N 224.260 1.232 0 40 BDAB Cc1cccc(NC(=O)c2ccc(NN)nc2)c1 51093395 FNASHGJDMYZZGB-UHFFFAOYSA-N 242.282 1.928 0 40 BDAB C[C@@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)O)C(=O)N2 108356611 PMPCUBVADCUGAW-JQEORGNBSA-N 247.250 1.100 0 40 BDAB CN(C)C(=O)C(C)(C)NC(=O)OC(C)(C)C 60154642 LDAKZASPJOJEFE-UHFFFAOYSA-N 230.308 1.378 0 40 BDAB CCC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 12849335 RQERZTNYKMXXQX-SNVBAGLBSA-N 244.298 1.855 0 40 BDAB CCO[C@H](CN)c1ccc2c(c1)OCCO2 62711895 URLHMZDLAUWGOM-GFCCVEGCSA-N 223.272 1.494 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)CSCC(=O)O 3444813 IUAOYMXHFMJGSV-RKDXNWHRSA-N 245.344 1.499 0 40 BDAB COC(=O)c1cc(C)n(-c2ccccc2C=O)n1 63110856 FVHTUDHRXLHKEY-UHFFFAOYSA-N 244.250 1.780 0 40 BDAB Cc1ccc(C(=O)N(C)[C@H]2CCNC2)c(C)n1 71310029 MSDAJSYWOZHJBT-NSHDSACASA-N 233.315 1.132 0 40 BDAB O=C(O)[C@@H]1CCCN(c2ccnc(Cl)n2)C1 49538573 PAGDMIUOLUPIGF-SSDOTTSWSA-N 241.678 1.431 0 40 BDAB Cc1ccc(C)c(NC(=S)NCCCO)c1 4134527 OYYOWAUDPXQMFX-UHFFFAOYSA-N 238.356 1.972 0 40 BDAB CCn1cc(Cn2cc(Cl)c(N)n2)cn1 4298948 RJXOPOLBWWRJPZ-UHFFFAOYSA-N 225.683 1.383 0 40 BDAB CN(C)c1ccc(-c2nn3cnnc3s2)cc1 13727287 IMQUKXYWBJGORM-UHFFFAOYSA-N 245.311 1.919 0 40 BDAB C[C@H]1C[C@H](N(C)Cc2ccc(F)cc2)C(=O)O1 65554905 YNUMAGASWBQHFV-CABZTGNLSA-N 237.274 1.962 0 40 BDAB Nc1ccc(S(=O)(=O)Nc2ccncc2)cc1 6858659 JVTKXNSEIZHSHD-UHFFFAOYSA-N 249.295 1.465 0 40 BDAB C[C@H](O)[C@H]1C(=O)N2[C@H]1CCOC21CCCCC1 19801154 DLBJAFKAZQRGJO-GARJFASQSA-N 239.315 1.275 0 40 BDAB COCCSc1nnc(N(C)C)s1 71888753 XMCOXWXXIBSQLH-UHFFFAOYSA-N 219.335 1.343 0 40 BDAB CCOCCC(=O)N1C[C@@H](C)OCC1(C)C 91117733 ZZPXUFPALQYRKL-SNVBAGLBSA-N 229.320 1.439 0 40 BDAB O=C(O[C@H]1CCOC1)[C@@H]1CCCc2[nH]ncc21 95411662 MIRUMTMIZMOPLK-DTWKUNHWSA-N 236.271 1.162 0 40 BDAB Cc1cc(C(=O)NC[C@@H]2CCCO2)ns1 96782552 PYHOSVJXCWPVCG-QMMMGPOBSA-N 226.301 1.360 0 40 BDAB Cc1cc(NC(=O)N[C@H](C)[C@@H](C)CO)no1 95960841 OSRGYLRYRWQHQV-POYBYMJQSA-N 227.264 1.121 0 40 BDAB CC[C@H](c1ccc(C(=O)O)o1)S(C)(=O)=O 62702071 UHICDGJNWQDTPQ-MRVPVSSYSA-N 232.257 1.474 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1 62619106 LSICRKDHQWSCCO-SECBINFHSA-N 238.718 1.774 0 40 BDAB COCCCNC(=O)c1cc(N)ccc1OC 20156006 SIIQOHJOGKDTJU-UHFFFAOYSA-N 238.287 1.044 0 40 BDAB O=C1NCCCCCCN[C@@H]2CCC[C@H]12 521398693 BMWVYXFGEQCOFA-WDEREUQCSA-N 210.321 1.435 0 40 BDAB O=C1C=CC(=O)N1c1ccc2nsnc2c1 79124115 MRHFHTPJPOYCSC-UHFFFAOYSA-N 231.236 1.121 0 40 BDAB CC1(C)C[C@@H]1C(=O)N[C@@]12C[C@H]1COC2(C)C 529793515 ONBKARDEIGFKAI-RWEMILLDSA-N 223.316 1.716 0 40 BDAB CCc1cn(Cc2nnc(C3CC3)o2)cn1 1559466255 PMOVABMXXFFKQG-UHFFFAOYSA-N 218.260 1.754 0 40 BDAB Cc1cc(C)c(C[C@H](N)CC(=O)O)c(C)c1 74474327 PBNDXGAMWWMLCF-NSHDSACASA-N 221.300 1.956 0 40 BDAB CC[C@H](C)NC(=O)C(=O)N[C@H](C)c1ccccc1 38717528 GIOXRAYBQGSRRU-WDEREUQCSA-N 248.326 1.779 0 40 BDAB CN(Cc1cccnc1)C[C@H]1CCCN1 36771405 QTYFRRHKULDHCA-GFCCVEGCSA-N 205.305 1.265 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1ccc(Cl)cc1 37804938 HAHAGRMQPXRHOB-QMMMGPOBSA-N 226.707 1.646 0 40 BDAB O=C(NC1CC1)[C@H]1CCc2ccccc2N1 217515333 IAJDKIGVXJRJFC-GFCCVEGCSA-N 216.284 1.692 0 40 BDAB COc1ncc([C@H]2CCCN2C=O)cc1C 72217709 MIVQMRSFCFRPIC-LLVKDONJSA-N 220.272 1.692 0 40 BDAB CC[C@H](O)c1cnc(N2CCN(C)CC2)c(C)c1 72222561 FGCOYFMHBPSDJF-ZDUSSCGKSA-N 249.358 1.585 0 40 BDAB O=c1c2ccccc2cnn1C[C@@H]1CCCN1 43495951 HYXQKGJSRJYQQF-NSHDSACASA-N 229.283 1.149 0 40 BDAB COc1ccccc1[C@H](CO)N1CCCC1 41237222 XHVCVUFMZUMRAE-LBPRGKRZSA-N 221.300 1.824 0 40 BDAB CCC(=O)NCc1cc2cc(C)ccc2[nH]c1=O 41158335 FKSJQPOAUPFMAV-UHFFFAOYSA-N 244.294 1.863 0 40 BDAB COc1cccc2sc(N3CC(O)C3)nc12 85436302 IEVACHSRUIQANP-UHFFFAOYSA-N 236.296 1.486 0 40 BDAB CCc1ccc(C(=O)CCNCC(=O)O)cc1 226760079 SXKGLVADJYYVGP-UHFFFAOYSA-N 235.283 1.496 0 40 BDAB COC(=O)Cc1nnc(-c2ccccc2)o1 40539435 PBBVUNXCYGNIQD-UHFFFAOYSA-N 218.212 1.452 0 40 BDAB COCCn1c(C)nc2ccc(N)cc21 223768042 SQSIOWGRIWCVLS-UHFFFAOYSA-N 205.261 1.573 0 40 BDAB CCS(=O)(=O)Oc1ccccc1C 45929164 YSXMRPTWJWPMKI-UHFFFAOYSA-N 200.259 1.724 0 40 BDAB CC[C@H]1C(=O)NCCN1C(=O)OC(C)(C)C 82476456 MVQCWVYDOOAMIA-QMMMGPOBSA-N 228.292 1.132 0 40 BDAB COc1c(C(=O)O)nnn1Cc1ccc(C)cc1 85385064 WZAPOPWZXMPPGB-UHFFFAOYSA-N 247.254 1.342 0 40 BDAB C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CN 84237634 VPXZKRWMVPGJEQ-ZJUUUORDSA-N 228.336 1.838 0 40 BDAB COC(=O)c1ccc(-c2cc(C)[nH]n2)o1 85393607 KAWSSBAJSNNXBZ-UHFFFAOYSA-N 206.201 1.765 0 40 BDAB COC(=O)COc1ccc(Cl)c(N)c1 85389620 BNWMBAKERONWEE-UHFFFAOYSA-N 215.636 1.474 0 40 BDAB c1cc(NC2CCC2)nc([C@H]2COCCN2)n1 96217595 MZZHVGPXRNGLBO-SNVBAGLBSA-N 234.303 1.102 0 40 BDAB Cc1ccc(OCc2nc(C)no2)nc1 96428982 LWAMOOTUBDIPCA-UHFFFAOYSA-N 205.217 1.660 0 40 BDAB c1n[nH]cc1CCCSc1cn[nH]n1 96465983 VKNDODPDIMTFSI-UHFFFAOYSA-N 209.278 1.253 0 40 BDAB CC(C)[C@@H](N)CCN1CCN(C(C)C)CC1 96523819 YIHHDFBTZZWOPI-ZDUSSCGKSA-N 227.396 1.386 0 40 BDAB Ic1cccn2ccnc12 147529554 QPUNFYOVTKEIGL-UHFFFAOYSA-N 244.035 1.939 0 40 BDAB Nc1ccc(OCCCC(=O)O)cc1N 96319362 MHCFCJHKCDQEGY-UHFFFAOYSA-N 210.233 1.095 0 40 BDAB CN(CC(=O)N(C)C)OCc1ccccc1 95435064 RYAKIQXLMPIODJ-UHFFFAOYSA-N 222.288 1.138 0 40 BDAB O=C1C[C@@]2(CCNC2)CN1c1ccsc1 96239436 PAEHYVNKGLXTNJ-LLVKDONJSA-N 222.313 1.465 0 40 BDAB CCn1ncc2c1C[C@@H](C(N)=S)CCC2 575423489 FODTYFXWYQVVRR-QMMMGPOBSA-N 223.345 1.684 0 40 BDAB O=C(NC1CCOCC1)N1C[C@H]2C[C@H]1CS2 585148609 HSTNYRROIAGJDI-VHSXEESVSA-N 242.344 1.065 0 40 BDAB COC(=O)c1ccc(F)c(C(=O)O)c1C 1535352687 IKYMUJRPSSABIJ-UHFFFAOYSA-N 212.176 1.619 0 40 BDAB O=C(O)c1ccc(-c2coc(O)n2)cc1 1535643806 OEMACJCHVIURFU-UHFFFAOYSA-N 205.169 1.745 0 40 BDAB CN(C)C=CC(=O)c1ccc([N+](=O)[O-])cc1 83427464 LIOPOMJNIUNMRH-UHFFFAOYSA-N 220.228 1.853 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CCN[C@@H]2C1 88247644 CDKWRBFWNNEVMU-QWHCGFSZSA-N 246.310 1.617 0 40 BDAB CC(C)(C)OC(=O)Nc1ccnnc1C=O 95635283 JMQBREKXJCCMGL-UHFFFAOYSA-N 223.232 1.636 0 40 BDAB in-vitro CN1CCC[C@H](C(=O)N2CCCCCC2)C1 82320035 ZHBSOBRTWCHELU-LBPRGKRZSA-N 224.348 1.731 0 40 BDAB Cc1nc(CN2CCN(CC3CCC3)CC2)n[nH]1 95987392 OZHGKNJIABLMIW-UHFFFAOYSA-N 249.362 1.031 0 40 BDAB Cn1c(SCCC2CCCC2)n[nH]c1=O 97103792 CKISJITXGSAKSP-UHFFFAOYSA-N 227.333 1.781 0 40 BDAB O=C(O)c1nc(OC(F)(F)F)ccc1F 238706586 TWMJBRUPHZTDTR-UHFFFAOYSA-N 225.097 1.818 0 40 BDAB CCOC(=O)[C@H]1CC2(CCCCC2)CN1 148834340 JHSUKCYURQTSJI-SNVBAGLBSA-N 211.305 1.862 0 40 BDAB C=C[C]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OC 1560406200 KKIYBRLUQPPHJY-GFCCVEGCSA-N 240.279 1.587 0 40 BDAB CC1(C)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1 5415390 NKZDPBSWYPINNF-MAUMQABQSA-N 230.260 1.014 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2O)C[C@@H](C)O1 19837375 ZFALHOQKXYUTQY-AOOOYVTPSA-N 235.283 1.642 0 40 BDAB Cn1ccnc1CNC(=O)c1cccs1 41535846 YXVAIOJHRRJLRN-UHFFFAOYSA-N 221.285 1.412 0 40 BDAB COCCCNC(=O)Cc1cc(C)ccc1C 74959569 IWAMCJMXKMLLHO-UHFFFAOYSA-N 235.327 1.999 0 40 BDAB CC(=O)N1CCO[C@H]2[C@@H](OCC3CC3)CC[C@@H]21 2055746106 LQLDNOBDDOMQQX-RWMBFGLXSA-N 239.315 1.191 0 40 BDAB O=c1[nH]c2c(n(C3CCCCC3)c1=O)CCC2 249227 NGLDKNMOAJMTOF-UHFFFAOYSA-N 234.299 1.531 0 40 BDAB CC(C)(C)OC(=O)N1CCC(NC(N)=O)CC1 32627863 DNJITBZVBYLUJT-UHFFFAOYSA-N 243.307 1.054 0 40 BDAB CC1CCN(CC(=O)N2CCCC2)CC1 32668146 LXHSYUBITPRUOW-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB Cc1ccn(-c2cncc(-n3ccc(C)n3)n2)n1 384758 SXJRQAPLRWJUCQ-UHFFFAOYSA-N 240.270 1.465 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CCN)C2 102780225 KNEUKERFYRGWLU-CWSCBRNRSA-N 224.348 1.666 0 40 BDAB OCC1(Nc2ccccc2)CCNCC1 22006985 KKNRLRCRJRGFJI-UHFFFAOYSA-N 206.289 1.213 0 40 BDAB in-vitro O=C(O)[C@H]1CCCCN1C(=O)C1CCC1 22150215 GKNBMCJILWMJOO-SECBINFHSA-N 211.261 1.252 0 40 BDAB CCc1ccc(OCC(=O)NCCOC)cc1 2960231 ZVXOSRQRHDNHRA-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB Cc1nc(-c2ccccc2)cn(O)c1=O 1400343 GPVXYQHEFLQRLH-UHFFFAOYSA-N 202.213 1.456 0 40 BDAB CNC(=O)CSc1cnc2ccccc2n1 3016017 XHTWUQOTVBRXOG-UHFFFAOYSA-N 233.296 1.468 0 40 BDAB CN1C(=O)C(C2CCCCC2)C(=O)N(C)C1=O 1710332 ANBKBYQJFJUEBR-UHFFFAOYSA-N 238.287 1.233 0 40 BDAB CCOC(C[C@@H](OC)OCC)OCC 1718581 UWWDYOBQPQWHNP-VIFPVBQESA-N 206.282 1.785 0 40 BDAB CCCCCCC(=O)OC[C@H](O)COC 2041996 LXTTUSOSPKPSAG-SNVBAGLBSA-N 218.293 1.507 0 40 BDAB N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 22942102 GLXIMRGOPABCGC-LLVKDONJSA-N 210.708 1.873 0 40 BDAB C[C@@]1(O)COc2cc(Br)ccc2O1 3097090 OLIMGTIZPOJPHX-VIFPVBQESA-N 245.072 1.929 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)c1ccncc1 47663387 XZAKCYMKOBETIX-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB Cc1ccc([C@H](N)[C@@H](C)S(C)(=O)=O)cc1 54930019 CIGPVICRESLYOY-MWLCHTKSSA-N 227.329 1.428 0 40 BDAB CC(=O)c1c[nH]c(C(=O)N2CCCCC2)c1 7753366 MUCCPNDZCMFFIN-UHFFFAOYSA-N 220.272 1.843 0 40 BDAB COc1cccc(CNCCCN(C)C)c1 57107121 CHTUVBVTLXJMNP-UHFFFAOYSA-N 222.332 1.737 0 40 BDAB O=C(O)Cc1cnc(-c2ccccc2)nc1 107154863 XUMBKRIJKAFRNI-UHFFFAOYSA-N 214.224 1.771 0 40 BDAB Cc1cc(C)nc(N[C@H](C(=O)O)C(C)C)n1 1907108 IQCAKXCKEWRBAD-VIFPVBQESA-N 223.276 1.615 0 40 BDAB O=C(NCCCF)NC1Cc2ccccc2C1 97140372 CBQFNABTKHRRTO-UHFFFAOYSA-N 236.290 1.813 0 40 BDAB O=C(Cn1nnc2ccccc21)NCC1CCC1 48181563 UIRBCPCXHKQXIM-UHFFFAOYSA-N 244.298 1.348 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccccc1 100172003 PUHQMJSQZPUXJP-BJDJZHNGSA-N 241.246 1.129 0 40 BDAB O=C(O)CN1C(=O)CSC=C1c1ccccc1 36239486 VQLDCMMFQXYGMP-UHFFFAOYSA-N 249.291 1.645 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)[C@@H](C)n1cncn1 36391879 BHCXSJHOFVGVPV-NXEZZACHSA-N 248.286 1.180 0 40 BDAB CN1CC[C@@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)C1=O 102334986 SGAGZXMYQDJGSJ-NNYUYHANSA-N 220.316 1.019 0 40 BDAB Cc1cc(=O)[nH]c(-c2cccc(F)c2)n1 36755024 IFENKJDDOKMXEK-UHFFFAOYSA-N 204.204 1.884 0 40 BDAB O=C(Cn1ccnc1)NCc1ccccc1F 29594372 UVKJHYZDFYJLCH-UHFFFAOYSA-N 233.246 1.339 0 40 BDAB COc1ccc(C)cc1Nc1cn[nH]c(=O)n1 11903619 DSLDGNMJDICRPD-UHFFFAOYSA-N 232.243 1.226 0 40 BDAB COc1cc(N)cc2c(C)cc(=O)[nH]c12 106882616 XTKHWPSQAOKTNO-UHFFFAOYSA-N 204.229 1.427 0 40 BDAB Cc1ncsc1C(=O)NCC(C)(C)N(C)C 46565648 WCDUFESCTOHBLF-UHFFFAOYSA-N 241.360 1.522 0 40 BDAB CN(C)C(=O)c1cnc2ccccc2n1 12927462 CCBVQVZUBCEIKE-UHFFFAOYSA-N 201.229 1.332 0 40 BDAB Cc1ccccc1[C@H](CC(=O)O)NC(N)=O 12998133 JAGHAYFBBUXGSX-VIFPVBQESA-N 222.244 1.179 0 40 BDAB in-vitro CC[C@H](C)NC(=O)c1ccc(-n2cncn2)cc1 12902707 UCMLYFUXYMSULI-JTQLQIEISA-N 244.298 1.796 0 40 BDAB CCNC(=O)[C@H]1CC(=O)OC12CCCCC2 3764959 FLWJKXIIBXWDDI-SECBINFHSA-N 225.288 1.389 0 40 BDAB biogenic C[C@H](C(N)=O)N(C)CCc1ccc(F)cc1 48922223 VPYKMAWSJOOZKS-SECBINFHSA-N 224.279 1.174 0 40 BDAB N[C@@H](Cc1ccccc1OC(F)(F)F)C(=O)O 19507699 ILPKLBNKYRAICX-ZETCQYMHSA-N 249.188 1.540 0 40 BDAB OCCNc1nnc(Cl)c2ccccc12 4289941 SUFLGMCESMROMG-UHFFFAOYSA-N 223.663 1.687 0 40 BDAB CNCc1cnn(Cc2ccccc2)c1 4218791 GNNFYIHJZHYNQJ-UHFFFAOYSA-N 201.273 1.651 0 40 BDAB COc1cc(N2CCCN(C)CC2)ccc1N 111046264 RXGXFUZQSBMPLA-UHFFFAOYSA-N 235.331 1.419 0 40 BDAB CCc1ccc([C@H](O)CN2CCN(C)CC2)cc1 19785044 BWEYDUFUOYAFCR-OAHLLOKOSA-N 248.370 1.530 0 40 BDAB CC(=O)Nc1nc2c(s1)C(=O)C[C@H](C)C2 5211533 TUDLGTMTJYEEAN-RXMQYKEDSA-N 224.285 1.867 0 40 BDAB CCC1=NCC(=O)Nc2cc3c(cc21)OCCO3 5524505 SLFFCTPLHDKXFZ-UHFFFAOYSA-N 246.266 1.609 0 40 BDAB CCCNC(=O)c1cnn2c(C)cc(C)nc12 4831946 IXZHMAONZIWGIZ-UHFFFAOYSA-N 232.287 1.486 0 40 BDAB O=C(O)c1ccnc(OC[C@@H]2CCCCO2)c1 19813065 HLXJNYGMAIUKFE-JTQLQIEISA-N 237.255 1.728 0 40 BDAB CCS(=O)(=O)Nc1cc(C)ccc1F 16970204 DGXABLROIRNSGC-UHFFFAOYSA-N 217.265 1.896 0 40 BDAB CCOc1cncc(N[C@H](C)[C@H]2CCCO2)n1 91427475 SSDLEOROBLEIRV-NXEZZACHSA-N 237.303 1.855 0 40 BDAB CC(C)(C)OC(=O)CN1CCN(C2CC2)CC1 84199734 XAXJMIDNOLPZOS-UHFFFAOYSA-N 240.347 1.108 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1cc(C)no1 97018193 CJMNRKNCMMZIKI-LLVKDONJSA-N 240.259 1.356 0 40 BDAB COC(=O)C(C)(C)CNCc1cscn1 97081560 NDABWDTXMLCLMV-UHFFFAOYSA-N 228.317 1.432 0 40 BDAB CC(C)(C)CC(=O)N[C@@H]1CC[C@H](C(=O)O)C1 85006596 VLTRJMSKMBVFEC-DTWKUNHWSA-N 227.304 1.792 0 40 BDAB NC(=O)C[C@@H](Nc1ncccn1)C1CCCCC1 95975505 KIVMQZUTFPZISL-LLVKDONJSA-N 248.330 1.713 0 40 BDAB COC(=O)CC(C)(C)NCc1nc(C)cs1 76020962 XRELXDPMWCOOKU-UHFFFAOYSA-N 242.344 1.883 0 40 BDAB COC(=O)c1cn(Cc2ccc(C)cc2)nc1N 408715710 CRAARQYHDSGQJS-UHFFFAOYSA-N 245.282 1.609 0 40 BDAB COc1ccc(-c2cncc(C(N)=O)c2)cn1 67981901 AVLCXDCMOURKRI-UHFFFAOYSA-N 229.239 1.251 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 22124485 NTHUWAOSYSYVKC-NSHDSACASA-N 247.294 1.911 0 40 BDAB CC(=O)OC1=C(O)C=C[C@H]2C(C)=CC(=O)O[C@H]12 281933 CVNQTEIXQFAIRA-KWQFWETISA-N 236.223 1.377 0 40 BDAB biogenic O=[N+]([O-])NNc1ccc(C(F)(F)F)cc1 64220294 SKUIXJNQPYUVRS-UHFFFAOYSA-N 221.138 1.814 0 40 BDAB CCOC(=O)[C@@H](N)CCCc1ccccc1 34570817 CURLCEALMUDCBW-LBPRGKRZSA-N 221.300 1.900 0 40 BDAB CNC(=S)Nc1ccc(Cl)c(C(=O)O)c1 216928082 RQIFDTAPRMQMGB-UHFFFAOYSA-N 244.703 1.954 0 40 BDAB ONc1cccc(-c2nn3cnnc3s2)c1 216719209 GNEVRZQSWXKSJA-UHFFFAOYSA-N 233.256 1.654 0 40 BDAB Cc1cc2c(F)c(OCC(N)=O)ccc2[nH]1 184965482 RGKXKCOWBWWKPG-UHFFFAOYSA-N 222.219 1.480 0 40 BDAB Nc1cccnc1-c1ccc(C(=O)O)o1 34924653 SHJIZSDQSWTWJN-UHFFFAOYSA-N 204.185 1.622 0 40 BDAB COc1cc(C)ccc1NC(=O)C1CCNCC1 37769363 KOLBCBDACVMQEZ-UHFFFAOYSA-N 248.326 1.942 0 40 BDAB CC(C)(C)C(=O)OC/C=C/CN1CCOCC1 31947087 SQOZQOOQRSZVRT-SNAWJCMRSA-N 241.331 1.464 0 40 BDAB COCCOc1ccc2ncc(N)cc2c1 72226637 HSGILPNSAIJSDH-UHFFFAOYSA-N 218.256 1.842 0 40 BDAB C[C@H]1COCCN1C(=O)CCc1ccccc1 40634075 VUJBDMOJPDLAFD-LBPRGKRZSA-N 233.311 1.867 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(c2cccc(N)c2)C1 45953451 YLGYEVCVAXYGIY-VIFPVBQESA-N 248.282 1.185 0 40 BDAB OC[C@H](c1ccccc1F)N1CCCC1 41218384 IMBVHIILFBPELX-GFCCVEGCSA-N 209.264 1.955 0 40 BDAB CC(C)C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12 228977833 VCUUCFRNSGKJPZ-WCBMZHEXSA-N 208.305 1.976 0 40 BDAB CCNc1ccc(C(=O)NC2CC2)cc1N 225405501 HNBAZVBUSMZAHL-UHFFFAOYSA-N 219.288 1.593 0 40 BDAB COC(=O)c1snc(-c2ccncc2)c1N 87618772 KNZJDAOQPPVUPX-UHFFFAOYSA-N 235.268 1.574 0 40 BDAB Cc1cc(C)n([C@@H](C)CNCC(F)F)n1 47474234 AKTQCEGEJDCSGM-VIFPVBQESA-N 217.263 1.916 0 40 BDAB S=C(Nc1ncccn1)NC1CCCC1 225176084 UWVNEGWNDVQPES-UHFFFAOYSA-N 222.317 1.706 0 40 BDAB Nc1n[nH]c2ccnc(Br)c12 89220444 OASNHFNYJHFLDY-UHFFFAOYSA-N 213.038 1.303 0 40 BDAB Cn1ncc(C(=O)N2CCCCCC2)c1N 82697672 ROKZKQUODMVIOY-UHFFFAOYSA-N 222.292 1.019 0 40 BDAB CC(C)(C)c1cc2c(=O)[nH]c(N)nc2s1 228927806 MRXBPJDRZDYACM-UHFFFAOYSA-N 223.301 1.864 0 40 BDAB CC(=O)Nc1ccc2nc(N)sc2n1 228946756 NHBOEVMJDBXLLJ-UHFFFAOYSA-N 208.246 1.232 0 40 BDAB CCc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1 143103880 XLLJTIZBEFAZRQ-QWRGUYRKSA-N 214.268 1.719 0 40 BDAB Cc1cc(Cc2ccc3c(c2)OCO3)c(=O)[nH]n1 199784501 OVJWAZQIFZAPDG-UHFFFAOYSA-N 244.250 1.398 0 40 BDAB O=Cc1ccnc(O)c1Br 238710136 PJCUXZIGQIKIHS-UHFFFAOYSA-N 202.007 1.362 0 40 BDAB CN1C(=O)C[C@@H]2[C@H]1CCN2Cc1ccoc1 96081175 IEYZUUNCLCAFFI-GHMZBOCLSA-N 220.272 1.085 0 40 BDAB CCS[C@H]1CC[C@@H](N(C)CC(N)=O)C1 96441705 ZBXZXYBPSXPNKN-BDAKNGLRSA-N 216.350 1.078 0 40 BDAB O=C(O)c1cnc(Oc2cccnc2)nc1 98214121 MVGDSHRUJLMMSV-UHFFFAOYSA-N 217.184 1.362 0 40 BDAB Cc1nnc(CS[C@@H]2CCO[C@H]2C)o1 96484280 IYJWZOQUYLYZJI-POYBYMJQSA-N 214.290 1.789 0 40 BDAB CC(C)Cn1cc2c(n1)C[C@@H]1CC[C@H]2N1 96510246 MCZMGKTYHDDFMG-GXSJLCMTSA-N 205.305 1.888 0 40 BDAB O=C(O)c1cnnc(NC2CCCCC2)c1 257197510 BJXXGVQTETYKJW-UHFFFAOYSA-N 221.260 1.919 0 40 BDAB CC(C)n1ncc2c1C[C@H](C(N)=S)CC2 575425180 PVAAACYJSHOEHP-MRVPVSSYSA-N 223.345 1.855 0 40 BDAB O=C1N(CC2=CCCC2)C(=O)C23CC(CN12)C3 663325546 XVAOBAZOSRGCIE-UHFFFAOYSA-N 232.283 1.523 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)OC[C@H]2C)on1 45447720 SPBGCUHBQBJBSU-BDAKNGLRSA-N 224.260 1.232 0 40 BDAB CC[C@H](C)C(=O)N[C@@H]1CCCc2c1cnn2C 36837910 USOCTIWJMNFRLF-GXSJLCMTSA-N 235.331 1.960 0 40 BDAB COCCCNC(=O)Nc1ccccc1OC 18176891 WGJRIIBGDNSRQX-UHFFFAOYSA-N 238.287 1.853 0 40 BDAB COc1ccc([C@@H]2NCCO2)cc1OC 57548147 TZYUWERDWYOBBN-LLVKDONJSA-N 209.245 1.322 0 40 BDAB C[C@H]1CN([C@@H]2CCCSC2)CCN1 83813999 SXQGTRVVSXZJJQ-VHSXEESVSA-N 200.351 1.176 0 40 BDAB Cn1c(CCCN)nc2cc(C(=O)O)ccc21 75845735 DCROJYGWHVKYPY-UHFFFAOYSA-N 233.271 1.163 0 40 BDAB NC1(c2ccc(C(=O)O)cc2Cl)CC1 215591930 CMOJDXOTGWUAJX-UHFFFAOYSA-N 211.648 1.986 0 40 BDAB C[C@](O)(CNC(=O)/C=C/c1ccoc1)C1CC1 206711645 UNTBQQANAYHATL-NDRDAGNVSA-N 235.283 1.570 0 40 BDAB O=C(NC1CCCCCC1)N1C[C@H]2C[C@H]1CO2 364906557 QGZCGANZKHRHLV-NWDGAFQWSA-N 238.331 1.892 0 40 BDAB C[C@H]1C[C@H]1c1ccc(/C=C2\NC(=S)NC2=O)o1 8117597 JVNZIWJHDVMTDO-UGTVUZRJSA-N 248.307 1.748 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2NC(N)=S 5497202 WAJXVMMWLBDPGD-MVKOHCKWSA-N 226.345 1.213 0 40 BDAB CCNC(=O)c1c(OC)cccc1OC 5456453 ZOGVDKNGFWZDOJ-UHFFFAOYSA-N 209.245 1.454 0 40 BDAB CC(C)C(=O)N1CCc2cc(C(=O)O)ccc21 13448378 GHPLNVWOVSAKMB-UHFFFAOYSA-N 233.267 1.930 0 40 BDAB CO[C@H]1CNCC[C@@H]1c1ccc(F)cc1 16158193 OJYYVIVMIWTFGH-NEPJUHHUSA-N 209.264 1.918 0 40 BDAB COCC(=O)Nc1ccc(N2CCCCC2)nc1 16692444 AIAXHAMFKFXKPK-UHFFFAOYSA-N 249.314 1.657 0 40 BDAB O=C(NCCCn1cccn1)Nc1ncco1 155348465 BPZZJAUWFSDIMH-UHFFFAOYSA-N 235.247 1.083 0 40 BDAB CN(C)[C@@H]1CCN(c2cccc(Cl)n2)C1 34538202 XIESZHKIMVIQCK-SECBINFHSA-N 225.723 1.875 0 40 BDAB CN(C)S(=O)(=O)C(C)(C)c1ccccc1 1872793 YPJAOELRXBOUCI-UHFFFAOYSA-N 227.329 1.813 0 40 BDAB CC(C)(C)N1NC=C2CN=C(Cl)N=C21 101732152 PCZNHIHWFBLCGG-UHFFFAOYSA-N 212.684 1.496 0 40 BDAB in-vitro CC(=O)c1cccc(NC(=O)NCCO)c1 41640549 YGRNWVQBSWHCCV-UHFFFAOYSA-N 222.244 1.003 0 40 BDAB CC(C)(O)C(=O)N1CCC[C@H]1c1ccccn1 72382052 OYTKZXBILGGNDO-NSHDSACASA-N 234.299 1.516 0 40 BDAB Cc1ccc(S(=O)(=O)[N@]2[C@H]3CCC[C@H]32)cc1 1857523703 KCGSYHXXVLNFJN-ITGUQSILSA-N 237.324 1.920 0 40 BDAB CS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1 1456666 LTJOGMNDJLWQMT-AATRIKPKSA-N 241.268 1.156 0 40 BDAB O=S(=O)(CCCF)NC[C@H]1C[C@H]2CC[C@H]1C2 101490874 VQJWFBIJMSPHJJ-GARJFASQSA-N 249.351 1.702 0 40 BDAB NC(=O)c1cccc(CN[C@H]2CCCC[C@H]2O)c1 52013228 OFVDFTCQTUPUCU-QWHCGFSZSA-N 248.326 1.179 0 40 BDAB CC(C)[C@@H](C)N(C)c1ccc2nnnn2n1 32923576 HBNMUCULTQEVDX-MRVPVSSYSA-N 220.280 1.000 0 40 BDAB NC(=O)CCc1cccc(Br)c1 37387368 HOWHUYSZGQYNGT-UHFFFAOYSA-N 228.089 1.867 0 40 BDAB Nc1ccc(NC(=O)CC(F)(F)F)cn1 61680517 XMLQTHDBRVEPLF-UHFFFAOYSA-N 219.166 1.555 0 40 BDAB O=C(/C=C/c1ccc(F)cc1)N1CC[C@@H](O)C1 61704555 PKQVISGAZAVWOU-MJRJWQSSSA-N 235.258 1.432 0 40 BDAB CS(=O)(=O)c1ccc2sc(N)nc2c1 802000 SCHGKWPOYIHMRA-UHFFFAOYSA-N 228.298 1.282 0 40 BDAB Cc1cccc2cc(C(=O)O)c(=O)[nH]c12 2597369 LPDAGTNGXYMBLZ-UHFFFAOYSA-N 203.197 1.535 0 40 BDAB Cc1noc(NC(=O)Cc2ccccc2F)n1 42703336 IYXJWFUKKCYLQK-UHFFFAOYSA-N 235.218 1.698 0 40 BDAB Cc1nnc2nc(-c3ccc(N(C)C)cc3)[nH]n12 6257242 LELVQWKDFRYUJW-UHFFFAOYSA-N 242.286 1.494 0 40 BDAB FC(F)(F)c1cccc(O[C@@H]2CCNC2)n1 51868738 IJCPVGYNFBCNRN-SSDOTTSWSA-N 232.205 1.841 0 40 BDAB O=S1(=O)CC2=C(C1)[C@H]1C=C[C@H]2[C@H]2C=C[C@@H]21 103935999 KQONMLFOCFSNEW-XKNYDFJKSA-N 220.293 1.329 0 40 BDAB O=C(COc1cccc2c1CCC2=O)NC1CC1 10197699 CFPPGCRFFBMPIR-UHFFFAOYSA-N 245.278 1.473 0 40 BDAB C[C@@H]1CN([C@H](C)c2nccs2)CCN1 101635898 KFZHVOFFFZHVDL-RKDXNWHRSA-N 211.334 1.498 0 40 BDAB Cc1sc(-n2cccc2)nc1C(=O)O 36047675 FHRKBEQJSQJMTP-UHFFFAOYSA-N 208.242 1.940 0 40 BDAB CCC(=O)N(CCCO)[C@@H]1CCOC(C)(C)C1 2139370 WMCLKPGRHOQJAI-LLVKDONJSA-N 243.347 1.565 0 40 BDAB biogenic Cc1nc(Br)ccc1CO 72223990 DRECKCCTFHJNJX-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB in-vitro CNC(=O)COC(=O)/C=C/c1ccc(F)cc1 3309544 BSJJFDLCHVMPLI-QPJJXVBHSA-N 237.230 1.128 0 40 BDAB Cc1cn2c(n1)CC[C@H](NC(=O)C1CC=CC1)C2 72293322 CWDLFBFSNGOAKT-LBPRGKRZSA-N 245.326 1.589 0 40 BDAB CC(=O)C[C@]1(O)C(=O)Nc2cc(Cl)ccc21 26464695 KSOSJSGEPGVZFD-LLVKDONJSA-N 239.658 1.459 0 40 BDAB CCOC(=O)/C=C/c1cnc2ccccn12 60004887 XPDPVQJYGZTQLK-VOTSOKGWSA-N 216.240 1.911 0 40 BDAB in-vitro C[C@H](Oc1cccc(Cl)c1)C(=O)NC(N)=O 3515989 IQJSSAAJOKYLNQ-LURJTMIESA-N 242.662 1.302 0 40 BDAB COC(=O)[C@@H](F)c1nc(O)c2ccccc2n1 3888515 JZHLSNLGUMHJEB-QMMMGPOBSA-N 236.202 1.519 0 40 BDAB CSCc1cc(=O)[nH]c(-c2cccnc2)n1 13396620 ZFHYHQZFXPSTER-UHFFFAOYSA-N 233.296 1.695 0 40 BDAB CCn1ccc(C(=O)Nc2cccnc2)n1 28306167 JVDOZLJDPZBIIT-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB Cc1cc(N(C)C)nc([C@@H]2CCCNC2)n1 19686532 QTXIWIVQISSVNQ-SNVBAGLBSA-N 220.320 1.318 0 40 BDAB O=C(NCCn1ccnc1)OCC(F)(F)F 39947575 NSOWENGLGLTTDU-UHFFFAOYSA-N 237.181 1.172 0 40 BDAB Cc1ccc(N2CCC(C)(C(=O)O)CC2)nn1 62843680 OHEGRYUYZZWNII-UHFFFAOYSA-N 235.287 1.476 0 40 BDAB Cc1cc(NC(=O)c2cc(C3CC3)on2)n(C)n1 65791126 VKZHORUUDNSPAL-UHFFFAOYSA-N 246.270 1.846 0 40 BDAB CCCNC(=O)c1ccc(OC(C)=O)cc1 5430947 FZMCXBAOCDONEF-UHFFFAOYSA-N 221.256 1.752 0 40 BDAB O=C1C(=O)N(Cc2ccncc2)c2ccccc21 6670219 HHZNAUQZNZEDNI-UHFFFAOYSA-N 238.246 1.811 0 40 BDAB CC[C@H]1COCCN1C(=O)Nc1cccnc1 95397667 MLLQPBMAKSXWLT-NSHDSACASA-N 235.287 1.724 0 40 BDAB CCN(CC(=O)O)C(=O)CCc1ccsc1 96480073 NSIOCHQKWSNFNO-UHFFFAOYSA-N 241.312 1.614 0 40 BDAB CN(C)C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 69417028 LXHMPOBAVNWHQD-CYBMUJFWSA-N 233.267 1.246 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)C[C@H]12 82164444 VWXMXVVMJQHITP-CPCISQLKSA-N 227.260 1.471 0 40 BDAB C[C@H]1CCC[C@H](CCNS(C)(=O)=O)C1 71909136 WGTQCNMWMHXXSR-VHSXEESVSA-N 219.350 1.752 0 40 BDAB CCOC(=O)N1CCCc2nc(N)sc2C1 22048928 YIPBUARZMSWVJL-UHFFFAOYSA-N 241.316 1.630 0 40 BDAB in-vitro CN(Cc1cn2ccsc2n1)CC(C)(C)O 71908307 YSZFRKPSKNMOMK-UHFFFAOYSA-N 239.344 1.599 0 40 BDAB COc1ccc(NC(=O)C(=O)O)cc1Cl 20185098 IOBRKWBPRQGHCY-UHFFFAOYSA-N 229.619 1.372 0 40 BDAB Cc1cc(=O)[nH]c2nn(-c3ccccc3)c(O)c12 97960646 CQQYMJFWZPLQLB-UHFFFAOYSA-N 241.250 1.728 0 40 BDAB O=S1CCN(c2ncccc2Cl)CC1 88719713 CUKATWCZKXLZSA-UHFFFAOYSA-N 230.720 1.304 0 40 BDAB Cn1cc(/C=C/C(=O)Nc2nccs2)cn1 20674533 VDDSFZRFCVLWID-NSCUHMNNSA-N 234.284 1.529 0 40 BDAB O=C1CCN(C(=O)C2CC2)c2ccccc2N1 21793335 QJDNBNGEFDBGHX-UHFFFAOYSA-N 230.267 1.772 0 40 BDAB O=C1Nc2ccccc2NC12CCOCC2 64551393 ZHODHBIWMREPRZ-UHFFFAOYSA-N 218.256 1.600 0 40 BDAB CCc1nc(N)c2c(n1)CC(C)(C)CC2=O 408712851 WYTRXZQHXZPBRV-UHFFFAOYSA-N 219.288 1.776 0 40 BDAB COCCN1CCC(c2cncc(C)n2)CC1 72381552 AORMPXUQZLBXSW-UHFFFAOYSA-N 235.331 1.611 0 40 BDAB Cc1nn(CCOCc2ccccc2)cc1N 72209878 OKSIOUFWXWSPES-UHFFFAOYSA-N 231.299 1.991 0 40 BDAB COc1ccc2c(c1OC)CCC(=O)N2 36559121 CTUHXNITSBCEKU-UHFFFAOYSA-N 207.229 1.589 0 40 BDAB C[C@@H](c1ccccn1)N1CCC(CO)CC1 72203920 WYZMMHCFCIVGAY-NSHDSACASA-N 220.316 1.847 0 40 BDAB NCCc1nc(C(F)(F)F)n2ccccc12 212697343 NQYDFUMVLGVMAL-UHFFFAOYSA-N 229.205 1.854 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(C)cc1 218418286 RHJJQEUGCMQWRN-SRVKXCTJSA-N 239.340 1.223 0 40 BDAB O=C(NCC[C@H](O)c1ccco1)C1CCC1 77110546 ASOPSSGYBKFMOK-JTQLQIEISA-N 223.272 1.619 0 40 BDAB Cc1ccc(C(=O)N2CCOC[C@H]2C)cc1 40634005 RAINMMCNPYMNRN-LLVKDONJSA-N 219.284 1.856 0 40 BDAB Cc1nc2cccc(Br)n2n1 82372923 GTSCYGGWLHXTEL-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CN1C[C@@H](N)[C@@H](c2ccccc2Cl)C1 82373825 HHFMGYILVGZFJM-MWLCHTKSSA-N 210.708 1.696 0 40 BDAB CNc1ncc(C(=O)OC)cc1Br 81213594 LWZLFWKXJCZVIA-UHFFFAOYSA-N 245.076 1.672 0 40 BDAB COCCNC(=O)c1ccc(NC2CC2)c(N)c1 225409490 BUEIDRIVEWOABV-UHFFFAOYSA-N 249.314 1.219 0 40 BDAB Nc1ccc(F)c2ccc(C(=O)O)nc12 85399899 IJFSZZFXIDEJGX-UHFFFAOYSA-N 206.176 1.654 0 40 BDAB O=C1C[C@H](c2cccc(Cl)c2)[C@@H](C(=O)O)N1 40449245 IGCXWZBBWWUORU-SCZZXKLOSA-N 239.658 1.397 0 40 BDAB CC[C@H](NC(=O)c1cc(N)n[nH]1)c1ccccc1 80639481 GCIMVKPVBFCNPQ-JTQLQIEISA-N 244.298 1.873 0 40 BDAB COC(=O)[C@]1(N)CC[C@H]1c1ccccc1 225949691 QJFVJAHFPNSTBC-JQWIXIFHSA-N 205.257 1.435 0 40 BDAB Cc1ccc(NC(=O)c2cn[nH]n2)cc1C 48888876 FUFVVYNOQMGIAF-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB Cc1ccccc1Cc1nnc2sc(N)nn12 226299840 RILDCJKXTYAPEO-UHFFFAOYSA-N 245.311 1.667 0 40 BDAB O=c1c2c(nc(C3CC3)n1CC1CC1)CCNC2 96516487 OASJRUVKTHFITE-UHFFFAOYSA-N 245.326 1.176 0 40 BDAB COC(=O)[C@@]12CCC[C@@](C(=O)OC)(CC1)C2 95093242 KVNMVWDAQWIXDK-TXEJJXNPSA-N 226.272 1.673 0 40 BDAB CC(=O)N1[C@@H]2CN[C@@H]3CCCC[C@@H]1[C@]3(C)C2 257316820 VHDLQTFEOLWRRQ-UMSGYPCISA-N 222.332 1.528 0 40 BDAB COC(=O)NCCn1ccc(C(F)(F)F)n1 96098953 NPDRUWFPQZSVTA-UHFFFAOYSA-N 237.181 1.258 0 40 BDAB CCOc1c(C)cc(CC(N)=O)cc1C 685937321 GVDSVQNBLOFIEO-UHFFFAOYSA-N 207.273 1.730 0 40 BDAB O=C(C1CCCCC1)N1CCC[C@@H](O)C1 32720016 PYJCCPKXGPSUCY-LLVKDONJSA-N 211.305 1.550 0 40 BDAB CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O 39135898 YAWHWVXBLLOCBD-UHFFFAOYSA-N 225.219 1.419 0 40 BDAB O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)c1ccsc1 85006531 LGYHRROWGFYRPZ-VXNVDRBHSA-N 239.296 1.731 0 40 BDAB Cc1cnn(CCNCc2cscn2)c1 75131698 LSHDDFAYWXQKIJ-UHFFFAOYSA-N 222.317 1.438 0 40 BDAB C[S@](=O)CCNCc1ccc(Cl)cc1 89493107 CPSWFXDQDGIOGN-CQSZACIVSA-N 231.748 1.808 0 40 BDAB Cn1ncc2c(N3CC[C@@H](CF)C3)ncnc21 882839886 DWHSXFSWUQREJU-QMMMGPOBSA-N 235.266 1.159 0 40 BDAB O=C(CSc1ncc[nH]1)NC1CCCC1 96430210 JYMREBJLVZCPQX-UHFFFAOYSA-N 225.317 1.561 0 40 BDAB COCCNC(=S)N[C@@H](C)c1ccncc1 6275424 IRLSBURPFRRRNS-VIFPVBQESA-N 239.344 1.253 0 40 BDAB Cc1cc(C(=O)Nc2nccs2)on1 6789064 DEHMKVOHIYFTML-UHFFFAOYSA-N 209.230 1.692 0 40 BDAB CSC[C@@H]1CNCCN1C(=O)OC(C)(C)C 642881355 BEGJZVAGMGQWQU-VIFPVBQESA-N 246.376 1.558 0 40 BDAB Cc1ccc(C(=O)N2CC(n3ccnn3)C2)s1 245053538 OYUQQMSSEHCWAP-UHFFFAOYSA-N 248.311 1.345 0 40 BDAB Cc1cccc(CCC(=O)N2C[C@H]3C[C@H]2CO3)c1 371746151 HGYIHXVTNNGHBP-UONOGXRCSA-N 245.322 1.927 0 40 BDAB COC(=O)C1(C(=O)OC)[C@H]2CCCC[C@H]21 17920107 NKYDQIONNPENJX-OCAPTIKFSA-N 212.245 1.139 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CN[C@@]2(C)C1 261508394 RXGWRXYPDLNXMB-SKDRFNHKSA-N 226.320 1.605 0 40 BDAB COc1cccc(Cc2nnc(N)o2)c1 19275529 MBKLGXNCDWAEGT-UHFFFAOYSA-N 205.217 1.251 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC1 6778806 GGVRPFHXEPOJHS-VIFPVBQESA-N 236.271 1.020 0 40 BDAB Cn1c(C(F)(F)F)nc2c1ccc[n+]2C 500393 YRHOBAYPYWSEAC-UHFFFAOYSA-N 216.186 1.417 0 40 BDAB CC(C)c1nnc(N2CCC[C@H](CO)C2)s1 301676931 HXEMCZMCMMQZIW-VIFPVBQESA-N 241.360 1.870 0 40 BDAB COc1ccc(-n2cc(C(=O)O)nn2)cc1F 37117074 BYAPKRPORGVNTE-UHFFFAOYSA-N 237.190 1.113 0 40 BDAB C[C@@H](Cn1cccn1)NCc1cscn1 40436101 WCKDLFOIULZADS-VIFPVBQESA-N 222.317 1.518 0 40 BDAB C[C@H](NC(=O)[C@@H]1C[C@H]1C)c1nnc2ccccn12 32809122 VJYJKQVFPZXFRW-KXUCPTDWSA-N 244.298 1.563 0 40 BDAB Cc1ccccc1OCC(=O)NCC1CC1 32909804 BBCVIZFPAAOSBW-UHFFFAOYSA-N 219.284 1.900 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCC(N)CC2)c1 52980471 DXSIKBWCKLOPEO-UHFFFAOYSA-N 236.290 1.697 0 40 BDAB CCCCCC(=O)N[C@]1(C)CCS(=O)(=O)C1 41903563 RHNPUUAQZVWLMD-LLVKDONJSA-N 247.360 1.260 0 40 BDAB Nc1nc(F)cc(N2CCCCCC2)n1 40171 DLLBXAJJFSSIAB-UHFFFAOYSA-N 210.256 1.578 0 40 BDAB CCn1c(O)c(C(=O)NC)c(=O)c2ccccc21 40983 AHOMLPQWTJZHDK-UHFFFAOYSA-N 246.266 1.087 0 40 BDAB CCc1nc2sc3c(c2c2nnnn12)CCC3 126622 CRTOVQGUKQONIM-UHFFFAOYSA-N 245.311 1.785 0 40 BDAB CO[C@]1(C)CNc2ccccc2C(=O)N1 150778 ZRLHEEAZCRPXKQ-LLVKDONJSA-N 206.245 1.205 0 40 BDAB CSc1nnc(-c2ccc(N)cc2)n1C 368113 WDXGKUKRWHGCSE-UHFFFAOYSA-N 220.301 1.786 0 40 BDAB C[C@H]1CN(C(=O)C2=COCCC2)C[C@H]1N(C)C 78895860 ODVNGWGJCRIVFP-CMPLNLGQSA-N 238.331 1.089 0 40 BDAB CC[C@@H](N)C(=O)N(C)Cc1ccccc1F 37507215 XGMLBICNMQKJQY-LLVKDONJSA-N 224.279 1.521 0 40 BDAB Nc1ccccc1NC(=O)C(F)(F)F 1680578 YWBWHUHKSASUBK-UHFFFAOYSA-N 204.151 1.770 0 40 BDAB CCC[C@@H](CC)CC1C(=O)NC(=O)NC1=O 1710306 DFKZQQDFVPVSEK-SSDOTTSWSA-N 226.276 1.185 0 40 BDAB Cc1cc(C(=O)O)cc(C)c1N(C)C=O 1719546 PHUYZLKEXKYSDJ-UHFFFAOYSA-N 207.229 1.594 0 40 BDAB Nc1ccc(-c2ccc(N)cc2O)c(O)c1 1763360 YPCNDGPUJSVBIV-UHFFFAOYSA-N 216.240 1.929 0 40 BDAB NC[C@@H]1CCN(C(=O)c2cccc(F)c2F)C1 54212091 QZJZBMYJWAPICU-QMMMGPOBSA-N 240.253 1.386 0 40 BDAB CCOC(=O)CN(C)Cc1ccc(Cl)nc1 50066853 ITJZJFLKJLVRGT-UHFFFAOYSA-N 242.706 1.730 0 40 BDAB COC(=O)c1ccccc1NCc1nc(C)no1 24662049 QGEOMPSSKSIZBJ-UHFFFAOYSA-N 247.254 1.777 0 40 BDAB O=C(NC(C1CC1)C1CC1)C1=CCCCO1 72849246 OPFANDKTAGDBBS-UHFFFAOYSA-N 221.300 1.986 0 40 BDAB Cc1ccc(-c2nn(C)cc2C(=O)O)o1 34961721 YXFKJEJXEHTSRI-UHFFFAOYSA-N 206.201 1.687 0 40 BDAB in-vitro CC(C)(CO)NC[C@@H](O)c1cccc(Cl)c1 61997369 YFZYUTRLOMRWGU-LLVKDONJSA-N 243.734 1.734 0 40 BDAB CCc1nc2n(n1)C[C@H](Nc1cnccn1)CC2 108948425 IILRHAFYPIYCIG-SECBINFHSA-N 244.302 1.057 0 40 BDAB CCc1ccc(CN2CC[C@@H](N)C2)cc1 50227818 SYRDWDHCZXGSHJ-CYBMUJFWSA-N 204.317 1.782 0 40 BDAB O=C(NCCCn1cccn1)c1cccs1 27928353 AIKBUJSNXMDXIL-UHFFFAOYSA-N 235.312 1.765 0 40 BDAB O=C1OC2(CCNCC2)CN1c1ccccc1 59683241 ZBIRMOGNCYIDGT-UHFFFAOYSA-N 232.283 1.765 0 40 BDAB Cc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1 36928370 FQUVBCYEUPANLK-UHFFFAOYSA-N 244.229 1.556 0 40 BDAB CCn1c(=O)n(C2CCNCC2)c2ccccc21 60150180 DUHJTBXBKZJJGB-UHFFFAOYSA-N 245.326 1.747 0 40 BDAB Cc1cccc(N2CCN([C@@H](C)C(=O)O)CC2)c1 11864940 RHWGLSAFYRJHKR-LBPRGKRZSA-N 248.326 1.590 0 40 BDAB C[C@H]1CN(C(=O)C2CCCCC2)CCN1 62570291 IJPAPOJGMLRQDT-JTQLQIEISA-N 210.321 1.387 0 40 BDAB C[C@H]1CCCN(C(=O)c2cc3ncccn3n2)C1 2788003 APGBPUUUZMCWJN-JTQLQIEISA-N 244.298 1.601 0 40 BDAB NNC(=S)Nc1cccc(Br)c1 3888925 MAPPIIPCKZAUDC-UHFFFAOYSA-N 246.133 1.609 0 40 BDAB in-vitro CN1CCC[C@]2(C1)CN(c1ccccc1)CCO2 63527632 NUEAHVRCZBMZFA-HNNXBMFYSA-N 246.354 1.988 0 40 BDAB COc1ccc([C@H]2CCN[C@@H]2C(=O)O)cc1 28541080 RDVIXGZXPQNHSC-MNOVXSKESA-N 221.256 1.225 0 40 BDAB CCc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 39102361 MPAOWPAATTZDQI-SNVBAGLBSA-N 222.240 1.892 0 40 BDAB in-vitro COc1ccc(Cl)cc1NCC(N)=O 9216690 BVVPKVNOIHLEJA-UHFFFAOYSA-N 214.652 1.246 0 40 BDAB CCOC(=O)Cn1ccc2ccccc2c1=O 71514274 HGUGEXAHZLWSLP-UHFFFAOYSA-N 231.251 1.565 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCCCOCC1CC1 66067773 NZBVEIRSFYYKTR-KOLCDFICSA-N 211.305 1.575 0 40 BDAB Cn1cc([C@H]2OCC[C@@H]2CNCC2CC2)cn1 95402031 ATMXUXSTBKTZST-YPMHNXCESA-N 235.331 1.497 0 40 BDAB CCN1C(=O)COc2ccccc2C1=O 6719554 UTFMZTXSVPLLAU-UHFFFAOYSA-N 205.213 1.068 0 40 BDAB Cn1ccc(NC(=O)[C@@H]2CC=CCC2)n1 14899561 LDGSKDRWMHELIN-SECBINFHSA-N 205.261 1.715 0 40 BDAB O=C(NC1CC1)c1ccc(O)c(Cl)c1 19837209 SJLROIDRFBSXQK-UHFFFAOYSA-N 211.648 1.938 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccc(N)c2)C[C@@H](C)O1 20155049 DLYZIGHETOMHCY-PHIMTYICSA-N 248.326 1.447 0 40 BDAB CC(C)c1cc(CN2CCNCC2)on1 22763270 APZJZLQNSCNBIU-UHFFFAOYSA-N 209.293 1.203 0 40 BDAB Cc1cc2ccccc2nc1N1CCNCC1 19015137 YUKANULGPVFVJO-UHFFFAOYSA-N 227.311 1.953 0 40 BDAB in-vitro COC(=O)c1ccc(/C=C/C(=O)N2CCC2)cc1 96997243 WYJDXCFAIXBVAI-VMPITWQZSA-N 245.278 1.719 0 40 BDAB Cc1ccc(C(=O)NCCc2cncn2C)s1 97373319 QBRZIUYUTHVNJK-UHFFFAOYSA-N 249.339 1.763 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)c1 95961817 TUORVYSYPMGOBD-NEPJUHHUSA-N 247.294 1.978 0 40 BDAB CN(Cc1ccsc1)C(=O)[C@H]1CCCO1 32741273 ZPKAINSTRNWCDL-SNVBAGLBSA-N 225.313 1.886 0 40 BDAB CC(C)N(C(=O)OC(C)(C)C)[C@@H]1CCNC1 79437627 ZHPPISBEWBMXCD-SNVBAGLBSA-N 228.336 1.994 0 40 BDAB CCN(CC)Cc1ccccc1S(=O)(=O)O 78210639 MRNGXUMOFDTTOZ-UHFFFAOYSA-N 243.328 1.775 0 40 BDAB COC(=O)C1=C(O)/C(=C\c2ccccc2)NC1=O 31771836 VSJBIVZJKVBMLX-VQHVLOKHSA-N 245.234 1.142 0 40 BDAB O=C(Nc1nocc1C1CC1)c1cccnn1 1536865919 KOTBHTTUVZKQGG-UHFFFAOYSA-N 230.227 1.594 0 40 BDAB O=C(O)c1csc(Cc2ccccn2)n1 36895559 RQUXDUTUFPBJCG-UHFFFAOYSA-N 220.253 1.827 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](OCCN)C1 79390626 VNDOMACRDRQKQF-SNVBAGLBSA-N 244.335 1.361 0 40 BDAB O=S(=O)(O)c1ccc2cccc(O)c2c1 33610863 SYMAOPXKWWZQIR-UHFFFAOYSA-N 224.237 1.792 0 40 BDAB C[C@H](N)[C@@H](C)CC(=O)Nc1ccccc1 72208164 XBDKHTVRZFOLSN-UWVGGRQHSA-N 206.289 1.999 0 40 BDAB CCN(C(=O)[C@H](C)N)[C@H]1CCCC[C@H]1N(C)C 79407265 KEBPBVLTDLEJFZ-TUAOUCFPSA-N 241.379 1.055 0 40 BDAB CCOC(=O)C[C@@H](C)SCc1nnc(C)o1 79358998 WZANYPYOWAIIDZ-SSDOTTSWSA-N 244.316 1.953 0 40 BDAB Cc1nc2n(n1)[C@@H](c1ccco1)C[C@H](C)N2 80330480 VYMXBTDSVWQCSK-IONNQARKSA-N 218.260 1.973 0 40 BDAB COc1cccc(-c2cnc(CN)o2)c1 41212579 PPAIUOAXXQIECD-UHFFFAOYSA-N 204.229 1.809 0 40 BDAB CC(=O)Nc1ccc(O[C@H]2CCCNC2)cc1 42782845 KOWKXFGBHYHGDS-ZDUSSCGKSA-N 234.299 1.776 0 40 BDAB CN1C(=O)C=C[C@H]2C=Cc3cccnc3[C@H]21 223812944 IRQBXFVTANFBKO-MFKMUULPSA-N 212.252 1.794 0 40 BDAB CC(C)Nc1ccc(C(=O)NC2CC2)cc1N 225406347 JCUIZGXJUIDGNZ-UHFFFAOYSA-N 233.315 1.981 0 40 BDAB CCCCN1C(=O)C(C)=C(C)[C@@H]1OC(C)=O 199403993 AKWMVRQEQDDJDF-LBPRGKRZSA-N 225.288 1.854 0 40 BDAB N[C@@H](c1ccccc1)c1n[nH]c([C@@H]2CCCO2)n1 95533460 VZYLEESQEWWUKU-QWRGUYRKSA-N 244.298 1.704 0 40 BDAB Cc1nc2c(c(N3CCC(N)CC3)n1)CCCC2 96516887 LEPWMLSKOPDLMK-UHFFFAOYSA-N 246.358 1.591 0 40 BDAB Cc1cc(C)nc([C@@]2(C)CCCN2CCO)n1 257241096 HWPODWJPWMUYJI-CYBMUJFWSA-N 235.331 1.397 0 40 BDAB Cc1ccc(F)cc1C(=O)NCCNC1CC1 62666813 IHZSVMILUQJUMO-UHFFFAOYSA-N 236.290 1.616 0 40 BDAB Cc1nc(C(=O)N2CCC=C(F)C2)c(C)o1 294602279 ORTKHOHGTRZBJK-UHFFFAOYSA-N 224.235 1.991 0 40 BDAB Cc1cncc(I)c1 71255956 IVOSKAZLMNKWOS-UHFFFAOYSA-N 219.025 1.995 0 40 BDAB CCN(CC)C(=O)NC[C@@H]1CCCN1CC 97010812 TUBWTXROYMMMBC-NSHDSACASA-N 227.352 1.522 0 40 BDAB Nc1nc(-c2ccco2)nc(N2CCCCC2)n1 178606 ABCVPURJWDHKBE-UHFFFAOYSA-N 245.286 1.704 0 40 BDAB CC(=O)SC[C@H]1CCCCNC1=O 1888918067 NIXLMYVYMPJFHH-MRVPVSSYSA-N 201.291 1.182 0 40 BDAB COCCNC(=S)N[C@H](C)c1ccccc1 6331006 INZXYWULMMRFDC-SNVBAGLBSA-N 238.356 1.858 0 40 BDAB CCOC(=O)c1cc(-c2ccco2)nn1C 5177751 RMIOHJSPVQALON-UHFFFAOYSA-N 220.228 1.857 0 40 BDAB in-vitro CC(=O)c1ccc(NC(=O)c2ccn(C)n2)cc1 5900558 OPVVIDLNOVRXIU-UHFFFAOYSA-N 243.266 1.875 0 40 BDAB CCCC(=O)OCCOCC(F)(F)F 731774934 BEIZWYRSZCKFNF-UHFFFAOYSA-N 214.183 1.909 0 40 BDAB CC(C)(C)OC(=O)NCC1(CO)CCOCC1 129421263 RGLFDWZOPHOOEC-UHFFFAOYSA-N 245.319 1.300 0 40 BDAB CC(C)NC(=O)S[C@@H]1C=CS(=O)(=O)C1 12175986 PAVIMXQVFLZGEE-SSDOTTSWSA-N 235.330 1.148 0 40 BDAB COCCNC(=O)Nc1ccc(C)c(F)c1 13320192 RMGHYZJQMOQFGL-UHFFFAOYSA-N 226.251 1.902 0 40 BDAB COCCNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C 15348210 ALEXQCVIKWQWQU-DCAQKATOSA-N 244.404 1.922 0 40 BDAB CC(C)[C@@H](NC(=O)CC(F)(F)F)C(=O)O 22149433 IFCUCPKSCINVSO-ZCFIWIBFSA-N 227.182 1.164 0 40 BDAB Cc1ccc(CNC(=O)c2nccnc2N)cc1 13003922 FOKWPRNHHVSYHQ-UHFFFAOYSA-N 242.282 1.297 0 40 BDAB CC(C)N1CC[C@H](N2C[C@H]3CC=CC[C@@H]3C2)C1=O 98016292 IOIARESROGWGMG-MCIONIFRSA-N 248.370 1.894 0 40 BDAB Cc1cc(C)c(C(N)=O)c(Br)n1 8549393 UKVGQIHFDHEAPZ-UHFFFAOYSA-N 229.077 1.560 0 40 BDAB CCCCS(=O)(=O)N[C@@H](C)Cc1ccco1 44443991 HQIYXAQYMALEBK-JTQLQIEISA-N 245.344 1.930 0 40 BDAB COC[C@](C)(CNC(=O)c1ccccc1)OC 1888844652 VLHQUIFFMFUSRX-ZDUSSCGKSA-N 237.299 1.468 0 40 BDAB COCC(=O)NCc1ccccc1OC(F)F 40487859 FBITWRRKMIHLBV-UHFFFAOYSA-N 245.225 1.551 0 40 BDAB CNS(=O)(=O)c1ccc(C)c2ncccc12 32755073 PKHNTTWWVNVTRB-UHFFFAOYSA-N 236.296 1.451 0 40 BDAB O=C(C[C@@H]1C=CCC1)N1CCC(O)CC1 32819092 IDSALLIAQYWQAA-SNVBAGLBSA-N 209.289 1.326 0 40 BDAB CCc1ccc[n+](-c2c(C=O)sc(=O)n2C)c1 508158 NUHHRBWFSPXPPW-UHFFFAOYSA-N 249.315 1.098 0 40 BDAB CCCn1nnnc1NC(=O)c1cccc(F)c1 569452 RBKMTGHIZAQFRQ-UHFFFAOYSA-N 249.249 1.475 0 40 BDAB O=C1CCCC2C(O1)C1CCCC(=O)OC21 1713331 ZEPPUCOIHFSSSE-UHFFFAOYSA-N 224.256 1.424 0 40 BDAB NC(=O)CN(Cc1ccsc1)C1CC1 42254968 WPLSKOYXEVCDJR-UHFFFAOYSA-N 210.302 1.198 0 40 BDAB CC(=O)O[C@@H]1CC[C@H]2CC(=O)CC[C@]2(C)[C@@H]1O 4974870 POOOOEFXBLQINJ-SQNXGDPESA-N 240.299 1.448 0 40 BDAB O=C(O)c1cnc(Cc2cccc(F)c2)nc1 54856997 AJXMXBRJIWVDNR-UHFFFAOYSA-N 232.214 1.905 0 40 BDAB O=S1(=O)C[C@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@H]2C1 101045794 XVHVDAARNKCOKB-IXAFYFBPSA-N 222.309 1.265 0 40 BDAB CC(C)(C)SCC(=O)N1CCC[C@@H](O)C1 35187077 HUDJBMKYLYJBKR-SECBINFHSA-N 231.361 1.501 0 40 BDAB Brc1cnc2c(c1)NCCO2 95348169 FFQNNPQQIUKLGV-UHFFFAOYSA-N 215.050 1.648 0 40 BDAB CN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccoc1 107799887 IEYZUUNCLCAFFI-MNOVXSKESA-N 220.272 1.085 0 40 BDAB Cc1ccccc1C(=O)N[C@H]1CCN(C2CC2)C1 58215851 MWFLUEUNSCAHBJ-LBPRGKRZSA-N 244.338 1.962 0 40 BDAB CCCc1c(C(=O)NOC)[nH]c(C)c1C(C)=O 48346009 MSSIEXOGDIELKE-UHFFFAOYSA-N 238.287 1.769 0 40 BDAB CC(C)Cc1n[nH]c2c1[C@@H]1CC[C@@H](C2)N1 110751280 WNHOEAOUEBMLGS-IUCAKERBSA-N 205.305 1.957 0 40 BDAB CCn1nccc1-c1cc(C(=O)O)no1 2538058 PWTXYDMPKYRZSH-UHFFFAOYSA-N 207.189 1.256 0 40 BDAB O=C(O)c1cc(Cl)ccc1-n1cnnn1 11804348 OSXJGDGNJRHIKP-UHFFFAOYSA-N 224.607 1.014 0 40 BDAB in-vitro O=C(O)c1csc(NC(=O)C2CC2)n1 11919911 WDXMURWIWZTWGO-UHFFFAOYSA-N 212.230 1.190 0 40 BDAB CC(C)O[C@H](CN)c1ccc2c(c1)OCO2 62711755 WGKMPCJQVGUFAR-GFCCVEGCSA-N 223.272 1.840 0 40 BDAB CC(C)NC(=O)Cc1cnn(-c2ccccc2)c1 12900652 ABCRNWNHHOPJPZ-UHFFFAOYSA-N 243.310 1.939 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)N1CCCC1 19431043 XJPALNDNNCWDJU-GFCCVEGCSA-N 218.300 1.179 0 40 BDAB in-vitro Cc1ccc(NC(=O)[C@H]2CCCN2)cc1 19412552 DTYKOJRBMVPGJT-LLVKDONJSA-N 204.273 1.686 0 40 BDAB CCOc1c(F)cc(F)cc1CC(=O)O 38529933 NVCUEIFWLPGJTK-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB Cc1nn(C)c(=O)n1-c1ccccc1F 4088883 ZXKTZZDQDVQUOD-UHFFFAOYSA-N 207.208 1.019 0 40 BDAB COc1ccc(C(=O)C(=O)N2CCCCC2)cc1 49835183 FBVALJHGSBSKNM-UHFFFAOYSA-N 247.294 1.890 0 40 BDAB Cc1cc(C)n(C2CC2)c(=O)c1C(=O)O 49813710 ZROZMZYAACOMQV-UHFFFAOYSA-N 207.229 1.498 0 40 BDAB CC[C@H](C(=O)O)N1C(=O)[C@@H](C)Oc2ccccc21 5185111 PHHQPAMCZCDDGC-RKDXNWHRSA-N 249.266 1.664 0 40 BDAB Cc1cc(=O)[nH]c(NCc2cccnc2)n1 4368109 XRBXPSPWFBQOJA-UHFFFAOYSA-N 216.244 1.085 0 40 BDAB O=S1(=O)C=C[C@H](N2CCCCCC2)C1 19789688 MTKJCHWTANGGGP-JTQLQIEISA-N 215.318 1.173 0 40 BDAB Cc1nccc([C@H]2CCN(C(=O)C(C)C)C2)n1 72383246 VCHKUJKXEJRUDK-NSHDSACASA-N 233.315 1.757 0 40 BDAB NCC[P@](=O)(O)CCc1ccccc1 20103051 YBHMGCYOJUHHNU-UHFFFAOYSA-N 213.217 1.458 0 40 BDAB C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)c1ccccc1 4727391 JVGNGXYORDYMPR-KOLCDFICSA-N 232.283 1.142 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(C(N)=O)cc1 14830671 IURUYBPFJZAMER-OIBJUYFYSA-N 218.256 1.380 0 40 BDAB C[C@@H](OCC1CC1)C(=O)Nc1cccc(CO)c1 95447690 NHKSJIWAAGLZFN-SNVBAGLBSA-N 249.310 1.933 0 40 BDAB CSc1ccc(CN(C)S(C)(=O)=O)cc1 70247488 CXCJUVUIIDYWQV-UHFFFAOYSA-N 245.369 1.800 0 40 BDAB CCCCNC(=O)[C@@H]1CC[C@H](C)N(C(C)=O)C1 72028940 HOLNRCTZRZNIKV-CMPLNLGQSA-N 240.347 1.550 0 40 BDAB CCN1CCN(C(=O)C[C@H]2C=CCC2)CC1 32747674 FZFRMWHZUHZLNB-LBPRGKRZSA-N 222.332 1.507 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)c1ccco1 97018231 HFXUEKSKWMMRHT-NSHDSACASA-N 225.244 1.653 0 40 BDAB CN(C[C@H]1CCOC1)c1ncncc1Cl 97166125 OYKZBUOZAYBEHE-MRVPVSSYSA-N 227.695 1.603 0 40 BDAB CN(CC1CCC1)[C@H]1CCC[C@@H]1S(C)(=O)=O 84093991 GJULPFBKSSPPMM-RYUDHWBXSA-N 245.388 1.684 0 40 BDAB CCCCOCC(=O)Nc1nonc1CCC 95960225 ZPQYXWHWFRHHFT-UHFFFAOYSA-N 241.291 1.777 0 40 BDAB Cc1cc([C@H]2CCCCN2C)c[nH]c1=O 72217972 CEHJVFUALXIYEK-LLVKDONJSA-N 206.289 1.840 0 40 BDAB NC(=O)Nc1ccc(Cl)c(C(=O)O)c1 37484025 FTEUNQDHAWIUHT-UHFFFAOYSA-N 214.608 1.529 0 40 BDAB COc1cccc(Nc2ncc(C)c(=O)n2N)c1 408979778 OLYNDPWGSSVHGG-UHFFFAOYSA-N 246.270 1.018 0 40 BDAB c1ccc2c(c1)C[C@H](CNC1CC1)CO2 37405179 UQVCQPQOFGSEMT-SNVBAGLBSA-N 203.285 1.990 0 40 BDAB COc1cccc(OC)c1CCC(=O)O 39631050 VHCJLYGQVWLQHU-UHFFFAOYSA-N 210.229 1.721 0 40 BDAB CCOC(=O)[C@@H]1CNc2ccccc2C1 39224178 IMYBDEJFQKEDAV-JTQLQIEISA-N 205.257 1.834 0 40 BDAB CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O 5651565 WTYGAUXICFETTC-UHFFFAOYSA-N 236.271 1.249 0 40 BDAB biogenic,in-man c1nc(NC[C@@H]2CCCCN2)cc(NC2CC2)n1 79439584 XYSKXQJGZHXKNQ-NSHDSACASA-N 247.346 1.605 0 40 BDAB CCOCCN1C[C@@H](O)C[C@@H]1C(C)C 217883757 SYFIHBZJMLYIOZ-WDEREUQCSA-N 201.310 1.114 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CN)COC1(C)C 72208926 PCVMBAOWKUKBRU-MRVPVSSYSA-N 230.308 1.317 0 40 BDAB Fc1cccc(CNC[C@@H]2CCCNC2)c1 72202937 ILQCZALDIMHHTM-GFCCVEGCSA-N 222.307 1.915 0 40 BDAB CCN(CC)[C@H]1CS(=O)(=O)c2ccccc21 39292246 MAHBPUBCYXNSCS-NSHDSACASA-N 239.340 1.857 0 40 BDAB CCCCNC(=O)CC1CCN(C)CC1 74920888 RPOMHZJOLPUNFD-UHFFFAOYSA-N 212.337 1.635 0 40 BDAB COC(=O)/C(=C\N(C)C)c1ccccc1OC 78502932 OJRMGVZYPXBVOA-LUAWRHEFSA-N 235.283 1.771 0 40 BDAB O=c1c(Br)n[nH]c2cc(F)ccc12 225743222 KZUITFDEGYLJFT-UHFFFAOYSA-N 243.035 1.825 0 40 BDAB COc1ccc(CC2OCCO2)cc1F 43214476 SGJFOUYQEFAAJM-UHFFFAOYSA-N 212.220 1.750 0 40 BDAB O=C(CCNc1ncccn1)Nc1ccccn1 44908617 JUJSBJFNNYUHAB-UHFFFAOYSA-N 243.270 1.312 0 40 BDAB CC[C@H]1C(=O)CCN1C(=O)OC(C)(C)C 82371686 KOGHTCGZWGNIHU-QMMMGPOBSA-N 213.277 1.975 0 40 BDAB Clc1ccc(N[C@H]2CCCNC2)nn1 40434770 ZXXZVLXIWPBODK-ZETCQYMHSA-N 212.684 1.294 0 40 BDAB Cn1c2c(ccc1=O)C(=O)C[C@@H](C(F)(F)F)C2 85399301 OZFKTFAFRBTOJT-LURJTMIESA-N 245.200 1.693 0 40 BDAB C1CCC([C@@H]2C[C@H]2NC2=NCCCN2)CC1 195530944 XVIACNPTRXUMFI-NWDGAFQWSA-N 221.348 1.894 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(c3cccnc3)=NN[C@@H]2C1 228939404 LCUZUSXMEANSEJ-ZYHUDNBSSA-N 243.310 1.763 0 40 BDAB O=C(O)c1ccnn(Cc2cccc(F)c2)c1=O 225790899 WNWGVNIPXHFEEE-UHFFFAOYSA-N 248.213 1.129 0 40 BDAB CS(=O)(=O)c1cccc(C2(N)CCCC2)c1 83133722 XHBCUKUGPJDLMC-UHFFFAOYSA-N 239.340 1.818 0 40 BDAB CCNC(=O)N1CCO[C@H](Cc2ccccc2)C1 85473068 GGADBGWCMCCILX-CYBMUJFWSA-N 248.326 1.659 0 40 BDAB Cc1nc([C@@H](N)Cc2ccccc2)nn1C 82369644 QPMCMTGSLDRROB-NSHDSACASA-N 216.288 1.366 0 40 BDAB CNCCN1CCN(c2cc(C)ccc2C)CC1 96523954 SIPWXZZDKPPIMA-UHFFFAOYSA-N 247.386 1.645 0 40 BDAB COCc1n[nH]c([C@@H](N)c2cccc(OC)c2)n1 95533561 IUXITGJBGITYFB-NSHDSACASA-N 248.286 1.008 0 40 BDAB CCOCCCNC(=O)c1nc(C)ns1 96098457 JAQLAVLTNVLXGZ-UHFFFAOYSA-N 229.305 1.003 0 40 BDAB Cc1ccc(-n2cnc(C(N)=O)c2)cc1 95094095 MCLCVCLIHMZVSM-UHFFFAOYSA-N 201.229 1.280 0 40 BDAB COCCN1C[C@H]2CC[C@H]1[C@@H]2Oc1ccccn1 247877753 OVRXMEYEHFTJCY-MBNYWOFBSA-N 248.326 1.570 0 40 BDAB COc1cccc(-c2oncc2CO)c1 259290216 QBHGGOVLUHPLNR-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB COc1cc(F)ccc1NC(=O)c1cnn(C)c1 25311139 QFPJRVQLJAMOAB-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB Cc1c[nH]c([C@@H]2CCN(c3ncccn3)C2)n1 257322077 WEMPQGXGZMXSQN-SNVBAGLBSA-N 229.287 1.502 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@H]1c1ccc(F)cc1 256053349 RCKAXZQXQSZYPS-GHMZBOCLSA-N 236.290 1.835 0 40 BDAB CN1ONc2c1ccc1c2CC[N+](=O)N1 363477694 PBWXZKKNBONTQJ-UHFFFAOYSA-N 207.213 1.057 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)C1CCC1)C2 575403426 IDDZLLWDFGVORO-LLVKDONJSA-N 239.315 1.193 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(Cc1ccco1)C2 585105382 VRCOIFKANVKCJQ-LLVKDONJSA-N 237.299 1.659 0 40 BDAB CCc1ccc(CNn2cnnc2)cc1 571153 HMXXLTVWGGKVLJ-UHFFFAOYSA-N 202.261 1.584 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1O)c1cc(F)ccc1F 16385246 CXHJUSBOQNPMLP-GHMZBOCLSA-N 241.237 1.608 0 40 BDAB O=C1Cc2nccc(Br)c2N1 44713004 BRNAPJXFUXZMSE-UHFFFAOYSA-N 213.034 1.339 0 40 BDAB CC(=O)NC[C@H](c1cccc(F)c1)N(C)C 57288552 VHOAXMZIZRZMGO-GFCCVEGCSA-N 224.279 1.565 0 40 BDAB O=C(CN1CCSC1=O)N1CCCCC1 52537293 MOCTYSYLBHKDBX-UHFFFAOYSA-N 228.317 1.168 0 40 BDAB COc1ccnc(N[C@@H]2CCC[C@@H]2C(=O)O)n1 85329046 QTTIJKHKIGQFJJ-JGVFFNPUSA-N 237.259 1.150 0 40 BDAB CC(=O)[C@@]1(F)CCN(C(=O)OC(C)(C)C)C1 95883627 ORQBTLZGLXWBSY-LLVKDONJSA-N 231.267 1.925 0 40 BDAB in-vitro CC1(CCNC(=O)c2cscn2)OCCO1 97115772 NPYKCZIYGCTOSP-UHFFFAOYSA-N 242.300 1.026 0 40 BDAB CC(=O)Nc1cc(O)cc(NC(C)=O)c1 88885 UAEDDAYJXZSAAM-UHFFFAOYSA-N 208.217 1.309 0 40 BDAB Cc1ccccc1CN1CC(n2nccn2)C1 1848850983 BAGDOEICLUBKOX-UHFFFAOYSA-N 228.299 1.643 0 40 BDAB COc1ccc(CNc2n[nH]c(N)n2)cc1 5018876 QTHYPOKAQCZRMU-UHFFFAOYSA-N 219.248 1.008 0 40 BDAB CCOC(=O)N1[C@H]2CC[C@@H]1CC(=O)[C@H]2C 5496076 AJCNMJQJOPAWRI-YIZRAAEISA-N 211.261 1.585 0 40 BDAB Cc1cc2c(cc1CN1CC[C@@H](CO)C1)OCO2 13570130 CGVJBJAGEGJGBD-LLVKDONJSA-N 249.310 1.538 0 40 BDAB CC(=O)c1cc(F)ccc1N1CCC(O)CC1 19871115 BNPBXVYZYZCPMK-UHFFFAOYSA-N 237.274 1.989 0 40 BDAB c1nc(C[C@H]2CCCNC2)cc(-c2ncc[nH]2)n1 205687476 WGYVMTAZPVKFNP-SNVBAGLBSA-N 243.314 1.409 0 40 BDAB O=C1c2cc3ccccc3cc2C(=O)N1CCO 1676340 PRJCNWICBASWBB-UHFFFAOYSA-N 241.246 1.428 0 40 BDAB CCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 5153382 ZLLYSKLTRBRIIK-UHFFFAOYSA-N 244.294 1.870 0 40 BDAB COc1ccc([C@H](O)[C@@H]2CCCN2)cc1 32011719 CPOJMIWZUKSHFY-RYUDHWBXSA-N 207.273 1.481 0 40 BDAB in-vitro Cc1cccc(Nc2nnc(N)[nH]2)c1C 225970070 VPJRFDBIZUTOOE-UHFFFAOYSA-N 203.249 1.747 0 40 BDAB O=C(O)c1cc2cc(Cl)c(O)cc2oc1=O 26522533 WLIDEHHOQNJOIW-UHFFFAOYSA-N 240.598 1.850 0 40 BDAB CCC(C)(C)C(=O)N1C[C@@H](N(C)C)[C@H](C)C1 78895304 JLGVYENMQWORNN-GHMZBOCLSA-N 226.364 1.831 0 40 BDAB C[C@@H]1CN(C)CCN1Cc1nc2ccccc2o1 89939311 AUFHJNFYMBSRGG-LLVKDONJSA-N 245.326 1.964 0 40 BDAB Cc1cc(OC(F)F)cc(C(=O)O)c1N 575717097 LCDMISORVOXIMA-UHFFFAOYSA-N 217.171 1.877 0 40 BDAB Cc1cc(N2CCC[C@@]23CCNC3)ccn1 900453192 YLMINXGXSAFPGQ-ZDUSSCGKSA-N 217.316 1.722 0 40 BDAB OCc1cn(-c2ccc(C(F)(F)F)cc2)nn1 9471313 XIMMTQHEBJVYFX-UHFFFAOYSA-N 243.188 1.778 0 40 BDAB Cn1ncc2c(N3CCC[C@@H](CF)C3)ncnc21 882800497 AZHXYUPSFNJMAZ-VIFPVBQESA-N 249.293 1.549 0 40 BDAB O=c1cnc2cc3c(cc2[nH]1)[C@H]1CNC[C@H]3C1 100492011 GKJIHIDMYKLTHW-HTQZYQBOSA-N 227.267 1.097 0 40 BDAB in-vitro O=C(O)c1cccc(CNC(=O)[C@@H]2CCOC2)c1 40929842 JEXCFILPSSMVRD-LLVKDONJSA-N 249.266 1.038 0 40 BDAB CCCNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 32856047 CIYZWTPJCDFSJO-SKDRFNHKSA-N 235.283 1.741 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cnn3cccnc23)C1 32908890 BMUUYUNESBTWGH-SNVBAGLBSA-N 244.298 1.601 0 40 BDAB NCCC12C[C@@H]3C[C@@H](CC(CN)(C3)C1)C2 333461 VQVDVZHBDMKOCQ-MPEURRAXSA-N 208.349 1.881 0 40 BDAB O=C(O)CCCNC(=O)c1ccc2c(c1)CCO2 37434194 BPFMWBIBGANKJG-UHFFFAOYSA-N 249.266 1.216 0 40 BDAB C[C@H](c1ccccc1)[C@@H]1CC(=O)N(C)C1=O 1712803 RRUFUWREHWOCAK-KOLCDFICSA-N 217.268 1.795 0 40 BDAB CC[C@@](CCC(C)C)(SCC(N)=O)C(N)=O 1752228 QHKDJZBHBLGFSX-NSHDSACASA-N 246.376 1.275 0 40 BDAB Cc1cc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)no1 61721966 PNYZQYRRJNZCSF-JGVFFNPUSA-N 238.243 1.278 0 40 BDAB C[C@](O)(C(=O)O)c1ccccc1Cl 2547731 ZEXPENITPLXFLY-SECBINFHSA-N 200.621 1.632 0 40 BDAB O=C(CCCc1cccs1)Nc1nc[nH]n1 23143308 DUGKSFXCUGZQBQ-UHFFFAOYSA-N 236.300 1.828 0 40 BDAB CN(C[C@@H]1CCCO1)[C@@H]1CCCC[C@@H]1N 42463956 VEMLLQAIJFCAAS-SDDRHHMPSA-N 212.337 1.367 0 40 BDAB COc1ccc(C[C@@H](C)[n+]2cc(=O)o[nH]2)cc1 6494134 UBAFMXOCEUGKOR-SECBINFHSA-O 235.263 1.068 0 40 BDAB Fc1ccccc1CNn1cn[nH]c1=S 7601228 BXKWCGUFZXWPDP-UHFFFAOYSA-N 224.264 1.823 0 40 BDAB O=[S@](CCO)CCc1ccccc1Cl 97046684 WMNBRVGPRMRYIR-CQSZACIVSA-N 232.732 1.624 0 40 BDAB O=c1c2nc[nH]c2nnn1-c1ccc(Cl)cc1 1414527 XEZHRBTXLRIZBK-UHFFFAOYSA-N 247.645 1.157 0 40 BDAB CC(C)N1[C@H]2CC[C@H]1CN(c1ncccn1)C2 101885900 WQHWISMEWDDSIA-RYUDHWBXSA-N 232.331 1.538 0 40 BDAB CC[C@](C)(O)CNC(=O)Nc1ccccc1 58179041 BKHDIDAFFVQDKK-LBPRGKRZSA-N 222.288 1.969 0 40 BDAB O=C(C1CC1)N(CCO)Cc1ccccc1 48132763 DPNXUPQEPBTPRW-UHFFFAOYSA-N 219.284 1.418 0 40 BDAB CNC1[C@H]2CN(Cc3ccccc3)C[C@H]12 100046389 ONIWGZRBYOFFRX-RYUDHWBXSA-N 202.301 1.336 0 40 BDAB Cc1cc(C(=O)N=c2[nH]c3ccccc3[nH]2)on1 28647435 VBVHCGMVRHRANM-UHFFFAOYSA-N 242.238 1.534 0 40 BDAB C=CC(=O)Nc1ccc2c(c1)CCC(=O)N2 37000759 LMGHVERAXLUKDC-UHFFFAOYSA-N 216.240 1.696 0 40 BDAB CC(C)CNC(=O)c1cc2ccccc2c(=O)[nH]1 12881228 AZFRSZLRLGTHCA-UHFFFAOYSA-N 244.294 1.914 0 40 BDAB CC(C)C[C@H](N)C(=O)Nc1cccnc1 19506309 AVWVIJOKCTVMSJ-JTQLQIEISA-N 207.277 1.394 0 40 BDAB COC(=O)C[C@@H]1C(=O)Nc2ccccc21 13480133 OEGSDTIXVSKASM-QMMMGPOBSA-N 205.213 1.285 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CCCNC2=O)cc1 49498426 CHBOEBIUMDGNLP-LLVKDONJSA-N 232.283 1.003 0 40 BDAB Cc1n[nH]c(=O)n1-c1ccc(C(C)C)cc1 13597173 CFJAZGVGBCAKPK-UHFFFAOYSA-N 217.272 1.992 0 40 BDAB N[C@H](Cc1ccccc1)CN1CCC[C@H]1CO 110763473 FBGLDEKTMMVMJS-KGLIPLIRSA-N 234.343 1.013 0 40 BDAB CN(C)Cc1noc(N)c1Cc1ccccc1 26512546 SGVARFWYGPMUKL-UHFFFAOYSA-N 231.299 1.909 0 40 BDAB CNC(=O)c1ccc2c(c1)NC(=O)CS2 15480077 ASLYJJBGUNRXSC-UHFFFAOYSA-N 222.269 1.090 0 40 BDAB O=C(O)c1ccnc(Nc2cccnc2)c1 19844675 FDINIMSIYYSFRS-UHFFFAOYSA-N 215.212 1.918 0 40 BDAB CCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 8234490 HNSYGUQPLDRRLK-SNVBAGLBSA-N 238.331 1.304 0 40 BDAB C[C@H]1C[C@H]1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C 72094597 HFXXJCVYVIZGKB-IONNQARKSA-N 245.282 1.005 0 40 BDAB Cc1cccc(C(=O)N[C@H](C)CCC(=O)O)c1 70311050 XWFQFCFIJPDCIZ-SNVBAGLBSA-N 235.283 1.978 0 40 BDAB Cc1ccc(C)c2c(=O)c3c([nH]c12)CCNC3 70451508 IZVHWIMGSGCCQS-UHFFFAOYSA-N 228.295 1.791 0 40 BDAB COc1ccc(C2=NO[C@H](CN)C2)cc1C 69978204 QPEXWXDOJYTNRH-JTQLQIEISA-N 220.272 1.455 0 40 BDAB C[C@H](O)c1ccc(-n2cncn2)cc1Cl 70603239 WHZYVSKVEUOIND-ZETCQYMHSA-N 223.663 1.974 0 40 BDAB in-vitro CCc1cc(N)n(-c2nc(C)cc(C)n2)n1 26512341 VWGSLYKURUYNDZ-UHFFFAOYSA-N 217.276 1.424 0 40 BDAB COCC(=O)Nc1cccc(C(C)=O)c1 8708447 VYCROHCZIUQFDG-UHFFFAOYSA-N 207.229 1.474 0 40 BDAB O=C(O)c1ccncc1N1CCCCC1 98213914 WDEFRXDJARLYCM-UHFFFAOYSA-N 206.245 1.770 0 40 BDAB O=c1[nH]c2c(c(=O)[nH]1)C[C@@H](c1ccccc1)CC2 88832258 KPFIURIWHRBHHW-JTQLQIEISA-N 242.278 1.336 0 40 BDAB in-vitro CN1C(=O)C[C@](C)(C(=O)O)c2cc(F)ccc21 62712463 DHOFIUGZYAUHTM-LBPRGKRZSA-N 237.230 1.535 0 40 BDAB CC(C)C[C@H](O)CNC(=O)C[C@@H]1C=CCC1 89802501 LCBJBCFBXDKXGJ-NEPJUHHUSA-N 225.332 1.866 0 40 BDAB CC[C@H](C)NCc1cnc(N2CCCC2)nc1 62717805 FODNDJFTXBHITF-NSHDSACASA-N 234.347 1.965 0 40 BDAB c1ccc(-c2noc([C@@H]3CCNC3)n2)cc1 62119558 UIPZDAZQRBNIGB-SNVBAGLBSA-N 215.256 1.814 0 40 BDAB CCOC(=O)c1cnc2ccc(N)cc2c1 39473526 CKSCDHZNOKMFPX-UHFFFAOYSA-N 216.240 1.994 0 40 BDAB Cc1ccc(-c2nnc(S(C)(=O)=O)o2)cc1 39268772 JDMQFXIUFAOQMV-UHFFFAOYSA-N 238.268 1.449 0 40 BDAB CCc1ccc2nnc(C(=O)O)nc2c1 32500670 DVJLPOSAQIDZLX-UHFFFAOYSA-N 203.201 1.285 0 40 BDAB COc1ccc(F)c(OC)c1C(=O)O 75601448 JDFSNRMZEUTEFU-UHFFFAOYSA-N 200.165 1.541 0 40 BDAB in-vitro CO[C@H]1CCCN(Cc2ccncc2)C1 172980697 WBCXWLNYFBCWHZ-LBPRGKRZSA-N 206.289 1.692 0 40 BDAB COc1ccc(Br)cc1[C@H](N)CN 35676944 ATBIEYPQQNXRMC-MRVPVSSYSA-N 245.120 1.416 0 40 BDAB CCn1nc(C)c(C(=O)NC(C)C)c1C 32611138 IXQBLBLUUMMWNV-UHFFFAOYSA-N 209.293 1.658 0 40 BDAB Cn1nc(CO)cc1OCc1ccccc1 72226169 SCTBRWCVDOBLME-UHFFFAOYSA-N 218.256 1.491 0 40 BDAB C[C@H]1C[C@@H](S[C@@H](C)[C@@H](C)O)C(=O)O1 79074856 MOEAFLAZZGOFBL-FKSUSPILSA-N 204.291 1.193 0 40 BDAB O=CN1CCC[C@H]1c1cccnc1NC1CC1 72213705 FLIITMANKWXRRG-LBPRGKRZSA-N 231.299 1.949 0 40 BDAB OC[C@@H]1[C@@H]2CCCN2O[C@@H]1/C=C\c1ccoc1 31818771 WSCBDIITFNPYBC-QBZPMXGOSA-N 235.283 1.680 0 40 BDAB C[C@@H](c1ccccn1)N1CCC[C@H](CO)C1 72203953 CCCKFMGXAZWYAU-RYUDHWBXSA-N 220.316 1.847 0 40 BDAB OCc1nn(-c2ccccc2)c2c1CCC2 34320762 LHMUQCPLGXWBCT-UHFFFAOYSA-N 214.268 1.853 0 40 BDAB OC[C@@H](c1ccc(F)cc1)N1CCOCC1 70453091 IHLGQOAUIZJICT-LBPRGKRZSA-N 225.263 1.191 0 40 BDAB COc1cc(N)cc(Cl)c1N1CCOCC1 45957686 SDXQLIRJFIRDMA-UHFFFAOYSA-N 242.706 1.767 0 40 BDAB NNCCc1cc(F)ccc1C(F)(F)F 199546237 XWUVTCLAMOWNKM-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB COC(=O)c1ccc(Cn2cccc2C(=O)O)o1 85863813 MAIORNUEFNWVIZ-UHFFFAOYSA-N 249.222 1.614 0 40 BDAB CC(C)N(c1ccc(C(N)=O)cc1N)C(C)C 226323484 OCJQUVAHHWRMOO-UHFFFAOYSA-N 235.331 1.991 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1c(F)cccc1F 133928710 NHBYSHGZGHULCZ-RNCFNFMXSA-N 241.281 1.868 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)c1ccco1 83796434 LQWCHGCYBCJYDM-VIFPVBQESA-N 220.228 1.722 0 40 BDAB CN(C)C(=O)N[C@H]1CC(=O)c2ccccc21 195562959 ZGYWMIZZQQDOAN-JTQLQIEISA-N 218.256 1.585 0 40 BDAB CCN(CC)C(=O)OC[C@@H]1CCCCN1 86229878 MAXSIEUAVJCGCR-JTQLQIEISA-N 214.309 1.607 0 40 BDAB COC(=O)[C@](C)(N)Cc1ccccc1F 34415624 YHBURHKYAUNNJE-LLVKDONJSA-N 211.236 1.259 0 40 BDAB CON(C)C(=O)c1cncc(Cl)c1 146461319 BOUBDCCOIKIXGJ-UHFFFAOYSA-N 200.625 1.368 0 40 BDAB CC(C)NC[C@H]1OCCc2cn(C)nc21 96044284 WQSLGJJXYCUCKI-SNVBAGLBSA-N 209.293 1.032 0 40 BDAB CCCOc1ccccc1C(=O)NC[C@H](C)O 96319238 ZVSHPXCVMQXPPD-JTQLQIEISA-N 237.299 1.586 0 40 BDAB CN1C(=O)C[C@H](c2ccccc2)C12CCNCC2 96199659 GHRYSJPLDYPNCU-CYBMUJFWSA-N 244.338 1.755 0 40 BDAB FC(F)(F)C1CN(c2ncccn2)C1 334144783 VMUJLUZSAWXIDJ-UHFFFAOYSA-N 203.167 1.475 0 40 BDAB COC(=O)[C@@H](C)SC(=S)N1CCCC1 97603839 NPURVBOATRSLQB-SSDOTTSWSA-N 233.358 1.662 0 40 BDAB CCCS(=O)(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1 96043586 HLMHPQMFTLIRLN-GARJFASQSA-N 247.360 1.226 0 40 BDAB COc1cccc(NC[C@H]2C[C@H]2CN)c1 96509428 AHWYKSMUPXDZLA-VHSXEESVSA-N 206.289 1.702 0 40 BDAB Cc1ccc(CN2CCO[C@@H]3CNCC[C@H]32)o1 96054660 JRSCEYUEFFPVAM-CHWSQXEVSA-N 236.315 1.151 0 40 BDAB COCCCCCn1c(=O)c2cccnc2n1C 96428871 IHYHMRARWGVLMY-UHFFFAOYSA-N 249.314 1.552 0 40 BDAB CN(C)CCn1ncc2cnc(Cl)nc21 95097379 WQOQOXFYAFRKME-UHFFFAOYSA-N 225.683 1.041 0 40 BDAB O=C(O)COc1ccc2c(c1)[C@@H]1CCO[C@H]1O2 242495884 GRNDEINRLUPIRB-UFBFGSQYSA-N 236.223 1.372 0 40 BDAB CCOC(=O)C1=C(OCC)N[C@@H](C)CC1 242648690 RDMOIVIUJBOUNH-QMMMGPOBSA-N 213.277 1.570 0 40 BDAB COC(=O)[C@]1(N)CC[C@@H]1Cc1ccccc1 242547815 KTQNJNMKRQWVME-YPMHNXCESA-N 219.284 1.510 0 40 BDAB C1CC1NC[C@@H]1CC[C@@H](CNC2CC2)O1 242463464 DBVWEWZTTDSHOA-RYUDHWBXSA-N 210.321 1.038 0 40 BDAB COC[C@H]1CN(Cc2ccoc2)Cc2ccnn21 247835749 JDRUIYPDZYZUSB-CYBMUJFWSA-N 247.298 1.679 0 40 BDAB N[C@H](CCC(=O)c1ccc(Cl)cc1)C(=O)O 575410694 ALXZLIWYNMCJJR-SECBINFHSA-N 241.674 1.715 0 40 BDAB Clc1cnc(N2C[C@H]3C[C@H]2CO3)nc1 575607972 VNSMWXMNZRCRKR-JGVFFNPUSA-N 211.652 1.108 0 40 BDAB CCOC(=O)C(C(=O)OCC)C1CC1 39270482 YWONUDUUMCJFPN-UHFFFAOYSA-N 200.234 1.139 0 40 BDAB in-vitro Nc1cc(-c2ncc(Br)cn2)no1 1536055847 BDFGAIAFFVAOOO-UHFFFAOYSA-N 241.048 1.476 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2[C@@H](F)[C@H]2C1 710673584 PWVZWVLITJOCRD-RNLVFQAGSA-N 201.241 1.821 0 40 BDAB c1nc(N2CCCNCC2)c2sccc2n1 15021060 FGIPAMUERRLAHR-UHFFFAOYSA-N 234.328 1.491 0 40 BDAB CC(C)c1nccc(N2CCCOCC2)n1 371629393 ZBUSIVFCSDYYKI-UHFFFAOYSA-N 221.304 1.827 0 40 BDAB Cn1c(C2CCCC2)nn(CC(F)F)c1=O 585652101 WMHLHVYAWXLTMH-UHFFFAOYSA-N 231.246 1.505 0 40 BDAB Cn1ccnc1-c1cncc([C@@H]2CCCN2)n1 205687208 GRSRSAVFWYRZJO-VIFPVBQESA-N 229.287 1.302 0 40 BDAB C/C=C(/CC)C1(CC)C(=O)NC(=O)NC1=O 1714776 DSQWWVFUSSFHRT-DAXSKMNVSA-N 224.260 1.105 0 40 BDAB O=C(O)[C@H]1CCCN1CCOc1ccccc1 19787904 FDMHIVHTQVJYCL-GFCCVEGCSA-N 235.283 1.614 0 40 BDAB O=C(NCCc1ccccn1)c1ccncc1 21773586 ICUGKOKYTAPBDJ-UHFFFAOYSA-N 227.267 1.449 0 40 BDAB Cc1cc(N(C)CCCn2cccn2)nc(N)n1 32541573 XXPGBIFGUFQKSP-UHFFFAOYSA-N 246.318 1.090 0 40 BDAB CCCCNC(=O)c1cnc2c(c1)c(C)nn2C 32899682 TXUVPKJVEYAMOC-UHFFFAOYSA-N 246.314 1.807 0 40 BDAB COC(=O)[C@@H]1CCCN1Cc1ccc(F)cc1 50048371 GIIOLWYOGDQKIH-LBPRGKRZSA-N 237.274 1.963 0 40 BDAB c1ccc(-c2ncc3c(n2)CCNC3)cc1 20286079 UFXPHMAQBXJORN-UHFFFAOYSA-N 211.268 1.789 0 40 BDAB CC(=O)N1C[C@@H](C)O[C@@H]1c1ccccc1 182898 BUAXCOXAZHGJSB-BXKDBHETSA-N 205.257 1.952 0 40 BDAB O=C(O)CCC(=O)Nc1ccccc1O 261086 KHPAYIYVNRVFCK-UHFFFAOYSA-N 209.201 1.196 0 40 BDAB in-vitro CCCC(=O)Oc1cccc(-n2cnnn2)c1 21798563 DCZVSEVCSUWCMF-UHFFFAOYSA-N 232.243 1.368 0 40 BDAB CCOc1ccccc1OC(=O)COC 149509 JJYZEOBSGMKVON-UHFFFAOYSA-N 210.229 1.637 0 40 BDAB Cc1nnc(SCC(N)=O)n1-c1ccccc1 422532 MABJUFQWWFPBQM-UHFFFAOYSA-N 248.311 1.153 0 40 BDAB C[C@]12CC=CC[C@H]1C(=O)N(c1nccs1)C2=O 616666 OEUOZRFPYCRANJ-UFBFGSQYSA-N 248.307 1.989 0 40 BDAB CCC(=O)Nc1ccc(S(C)(=O)=O)cc1C 78725686 QSDQEROIIFSVOZ-UHFFFAOYSA-N 241.312 1.747 0 40 BDAB CCOCCOC(=O)C1(O)CCCCC1 1688030 JQKXMVKRNAHXOQ-UHFFFAOYSA-N 216.277 1.261 0 40 BDAB CCN(CC)CC[C@@H](CN(C)C)[C@@H](C)O 1717655 LOIMWVSZLNMMQJ-NEPJUHHUSA-N 216.369 1.277 0 40 BDAB CCCCn1cnc2ccc(N)cc2c1=O 1718099 IALOGHRUJDASFR-UHFFFAOYSA-N 217.272 1.779 0 40 BDAB CC[C@@]1(C)N=C(N)N=C(N)N1c1ccc(C)cc1 3074580 HSZXJTXNPGKAHV-ZDUSSCGKSA-N 245.330 1.571 0 40 BDAB O[C@H](c1ccccc1)n1nnc2ccccc21 3159463 LMFNGTMTWJOPEP-CYBMUJFWSA-N 225.251 1.971 0 40 BDAB Cc1cc(C(=O)COC(=O)C2CC2)c(C)[nH]1 23445478 WJGUTKUZNULFMO-UHFFFAOYSA-N 221.256 1.767 0 40 BDAB CCCC[C@H]1OCCO[C@H]1[C@@H]1COCCO1 4722398 XMRNRCXSKHBACG-GRYCIOLGSA-N 230.304 1.376 0 40 BDAB COCc1cccc(NC(=O)c2cnn(C)c2)c1 25335322 LNOBSYUOUMOGJW-UHFFFAOYSA-N 245.282 1.819 0 40 BDAB CC(C)(C)C(=O)CSc1nnnn1C1CC1 35045150 KFXARNWOHUOGPW-UHFFFAOYSA-N 240.332 1.715 0 40 BDAB O=C1[C@H]2CCCCN2C(=S)N1C1CC1 101377224 XDNZOBQBXZKXPC-MRVPVSSYSA-N 210.302 1.130 0 40 BDAB COc1ccc(C(=O)Nc2ccncc2)nn1 56908091 JQUBDTATIQIXEY-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB CN(C)C(=O)C[C@H](CN)c1ccccc1 57494138 LBHCYAOJKODXGR-LLVKDONJSA-N 206.289 1.207 0 40 BDAB CCOC(=O)c1nc2cc(N)ccc2[nH]1 45800814 IHGIPRHPKWXINN-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB Cc1ccccc1CNC(=O)[C@@H]1CCCN1 11754381 GIZSAZMSNKEJAE-LBPRGKRZSA-N 218.300 1.363 0 40 BDAB in-vitro NCCSCc1ccc(Cl)nc1 37035787 MZWOYVMEXUAFHM-UHFFFAOYSA-N 202.710 1.927 0 40 BDAB in-vitro c1cn([C@@H]2CCC[C@H]2NC2CCOCC2)cn1 37106389 XQLSHRWPTKXEHA-CHWSQXEVSA-N 235.331 1.745 0 40 BDAB Cn1cc2c(n1)CNC[C@@H]2COCC1CC1 306139719 TYFKIEJMRXXIDH-SNVBAGLBSA-N 221.304 1.034 0 40 BDAB Cc1cccc([C@H](C)S(=O)(=O)CCO)c1 84210672 ZAWDEAJYRLGNDU-JTQLQIEISA-N 228.313 1.463 0 40 BDAB CNCCCC(=O)NCCC(F)(F)F 63101009 PYIHEBWRNJEKRO-UHFFFAOYSA-N 212.215 1.055 0 40 BDAB CC[C@H](CO)NC(=O)Nc1cc(C)cc(C)n1 97142909 XRBPZRXKIZMWOX-SNVBAGLBSA-N 237.303 1.591 0 40 BDAB C[C@H](c1cccc(N)c1)N1CCOCC1 19730813 FGFSGBJDBYGTJD-SNVBAGLBSA-N 206.289 1.662 0 40 BDAB in-vitro Cn1cccc1CN[C@H]1CCCCC[C@H]1C(N)=O 97113882 GMHFUSBNEPRTEU-OLZOCXBDSA-N 249.358 1.549 0 40 BDAB C[C@H](NC(=O)NC[C@@H]1CCCO1)c1ccccn1 13744626 VWRNTTMLPGVSFG-QWRGUYRKSA-N 249.314 1.621 0 40 BDAB COC(=O)c1coc(C(=O)OC[C@H]2C[C@@H]2C)c1 97136909 GOUROMAUMOLVPE-JGVFFNPUSA-N 238.239 1.879 0 40 BDAB CN(C)CCCOc1n[nH]c2ccccc12 13861418 GNRCKJSAOVNGOD-UHFFFAOYSA-N 219.288 1.893 0 40 BDAB CC(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C 39976499 SWIILQJYAMKMDU-NSHDSACASA-N 235.287 1.181 0 40 BDAB Oc1cc(-c2ccccc2)n2c(S)nnc2n1 26420847 UDCHCLDEGXFUCM-UHFFFAOYSA-N 244.279 1.786 0 40 BDAB Cc1nc2ccc(C(=O)NCCO)cc2s1 4695407 TVUYWCAZHMZPLN-UHFFFAOYSA-N 236.296 1.327 0 40 BDAB c1cncc(-c2noc(-c3cnccn3)n2)c1 9481095 WSDOYWWTWCBNDK-UHFFFAOYSA-N 225.211 1.589 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1ccccc1Cl 7445321 ROCKQJPOKHREPU-QMMMGPOBSA-N 226.707 1.646 0 40 BDAB Cc1ccc(F)c2c(OCC(N)=O)ccnc12 64874867 WEPWLXUGPMATDS-UHFFFAOYSA-N 234.230 1.546 0 40 BDAB CCCCN(CCOC)c1cc(C)nc(N)n1 68704201 NBHKYAQWQONFJR-UHFFFAOYSA-N 238.335 1.620 0 40 BDAB NCCCSCCCSCCCN 68604867 SKSDMPDHPIUATK-UHFFFAOYSA-N 222.423 1.541 0 40 BDAB CCn1cc(CNCc2ccnn2C)c(C)n1 20349905 JLJFLULYCKXXCA-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB CCOCC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C 73264269 MJDMHJLNIRTXRR-JOYOIKCWSA-N 229.320 1.343 0 40 BDAB O[C@@H]1Cc2ccccc2[C@H]1NCc1cccnc1 85334233 PSPZZTWRMQXWQB-HUUCEWRRSA-N 240.306 1.830 0 40 BDAB Cc1noc(C)c1CN[C@@H](C)[C@H](C)C(=O)O 86302726 OQWYVBHLKQMZBB-BQBZGAKWSA-N 226.276 1.490 0 40 BDAB Cc1cccc(C(=O)N[C@H](C)C2CC2)n1 25773506 HZPLHNFJXLSHCY-SECBINFHSA-N 204.273 1.918 0 40 BDAB O=C(O)C1(Cc2cccc(F)c2)CCNCC1 62851370 WAWXZERSHBAUOZ-UHFFFAOYSA-N 237.274 1.823 0 40 BDAB NC1(c2ccc3c(c2)OCO3)CCOCC1 36906458 YATJMXJGGKOEIY-UHFFFAOYSA-N 221.256 1.380 0 40 BDAB Cc1cc2nc(CC(=O)O)n(C)c2cc1C 211340707 LCDPTMLBWDUVKX-UHFFFAOYSA-N 218.256 1.817 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H](C)C1 34689302 QYFKHMNKZMJIHM-DCAQKATOSA-N 212.337 1.618 0 40 BDAB c1cnc(Nc2nccc([C@@H]3CCCN3)n2)cn1 72376735 JEXVJEIJFYLILV-VIFPVBQESA-N 242.286 1.435 0 40 BDAB CCC(CC)C(=O)Nc1nnc2n1CCS2 8600498 UVFORFWUHVOYHE-UHFFFAOYSA-N 240.332 1.759 0 40 BDAB N[C@H](CO)c1ccccc1OC(F)(F)F 38124670 JWTHBJZFPGRTLL-SSDOTTSWSA-N 221.178 1.577 0 40 BDAB Cc1nc(O)cc(C2CN(C3CCCC3)C2)n1 72381175 IBTNHYRBTDLGDY-UHFFFAOYSA-N 233.315 1.832 0 40 BDAB CN1CC[C@@]1(CCCc1ccccn1)C(=O)O 72344343 JPSACJKIYDYSIB-ZDUSSCGKSA-N 234.299 1.563 0 40 BDAB O=C(OC[C@H]1CCCNC1)c1ccncc1 42768298 KHKFMQHOQJTKCS-JTQLQIEISA-N 220.272 1.238 0 40 BDAB C[C@@H](O)CS(=O)(=O)Cc1cccc(Cl)c1 193170484 WJGGKFCLZAHFMY-MRVPVSSYSA-N 248.731 1.636 0 40 BDAB CSC[C@](C)(O)CNC(=O)C(C)(C)C 75157206 RSMRANOYTCZOLI-SNVBAGLBSA-N 219.350 1.263 0 40 BDAB Cc1nc(C(=O)N2CCc3ccc(N)cc32)co1 225318852 SSWXOOZFZKPDTM-UHFFFAOYSA-N 243.266 1.768 0 40 BDAB COc1ccc(-n2cccc2CO)c(OC)c1 223739790 UWANHRALCTVJCV-UHFFFAOYSA-N 233.267 1.987 0 40 BDAB COc1ccc(CNN)c(C(F)(F)F)c1 199539135 QQZYCJIAPMFMTA-UHFFFAOYSA-N 220.194 1.677 0 40 BDAB COC(=O)C1(NCC[C@@H]2CCCN2C)CCC1 195560987 MEFMSSAHIXOSAC-NSHDSACASA-N 240.347 1.156 0 40 BDAB CCOC(=O)c1cc(C)nn(CC(C)C)c1=O 225791299 VELVPMWRZKLOST-UHFFFAOYSA-N 238.287 1.384 0 40 BDAB CC(C)(C)CC(=O)N1CC(n2ccnn2)C1 225690346 CVGMZORVHAKLAL-UHFFFAOYSA-N 222.292 1.098 0 40 BDAB CC[C@@](C)(CC(=O)OC)NCc1nc(C)no1 96461840 NALONNSRZGEHOD-NSHDSACASA-N 241.291 1.199 0 40 BDAB C[C@@H](O)CN[C@H]1CSCCc2ccccc21 95419035 PJMILUCFVQNPJP-MFKMUULPSA-N 237.368 1.987 0 40 BDAB CC(C)N1C[C@@H](C)[C@H](O)N1C(=O)c1ccccc1 248002044 OGSGKORNGKZTRE-YPMHNXCESA-N 248.326 1.722 0 40 BDAB CCn1c([C@@H]2CCCN2)nc2ccncc2c1=O 242548608 LOZDEDFSSVYBQA-NSHDSACASA-N 244.298 1.236 0 40 BDAB CNc1cc([C@H]2CCCN(C(C)=O)C2)ccn1 257235911 HABKLKAWWXFYGN-LBPRGKRZSA-N 233.315 1.849 0 40 BDAB CC1(c2nccs2)CCN(CCO)CC1 257295758 QZRZHQCQHONECJ-UHFFFAOYSA-N 226.345 1.489 0 40 BDAB Cc1cc(C)nc(N2C[C@H]3C[C@H]2CO3)n1 370349107 CEKWJGYKCYAQCW-VHSXEESVSA-N 205.261 1.071 0 40 BDAB CO[C@@]1(COc2ccccc2)CCCNC1 378911707 JTKLYYBRYWWGDC-ZDUSSCGKSA-N 221.300 1.834 0 40 BDAB Cc1cccc(OC[C@]2(O)CCCNC2)c1 383836778 WKYRBXDBYBKCIT-ZDUSSCGKSA-N 221.300 1.488 0 40 BDAB C[C@H]1[C@@H](CCN)CN1C(=O)OC(C)(C)C 575447762 SZBDDZNBOAMQKF-IUCAKERBSA-N 214.309 1.591 0 40 BDAB CS[C@H](C)C(=O)N(C)CC(=O)NC(C)(C)C 42850943 OOOCPTNGLIPNQX-MRVPVSSYSA-N 246.376 1.111 0 40 BDAB CN1C[C@@H]2[C@H](CCN2C(=O)c2cccc(F)c2)C1 585107649 FVJUDDRDRDTKJG-DGCLKSJQSA-N 248.301 1.602 0 40 BDAB CC(C)(C)n1nnnc1-c1ncccc1O 685938430 ROSBCIYQXWYWFW-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@](C)(C(=O)O)C1 953095820 YBRNATIEYPVMDD-AGGWVSIMSA-N 229.276 1.764 0 40 BDAB c1cc(OC[C@H]2CCCN(C3COC3)C2)ccn1 1776008929 BZUQCGIUINCJBW-LBPRGKRZSA-N 248.326 1.571 0 40 BDAB O=C(Nc1ccncc1)N[C@@H]1CCN(C2CC2)C1 49029534 OKQPNCBDUVFBSZ-LLVKDONJSA-N 246.314 1.440 0 40 BDAB CCN[C@H](CC)[C@@H](C)SC1COC1 86196341 ZIMGXNJMFXMIQH-PSASIEDQSA-N 203.351 1.895 0 40 BDAB Cc1nc(N2CCC(O)CC2)sc1C 83533172 RBOWNFKKAWREJO-UHFFFAOYSA-N 212.318 1.721 0 40 BDAB Cc1nc(Cl)nc2c(C(=O)O)[nH]nc12 84236111 RAFNDFYEIRKCNV-UHFFFAOYSA-N 212.596 1.013 0 40 BDAB CC(C)c1nnc(CSc2cn[nH]n2)o1 97012113 FASOCWDHRSKJIW-UHFFFAOYSA-N 225.277 1.603 0 40 BDAB CC(C)(NC(=O)c1ccncc1Cl)C(=O)O 85704106 OJUUFOOQAWUMMZ-UHFFFAOYSA-N 242.662 1.328 0 40 BDAB C[C@@]1(NCCO)CCCc2ccccc21 95963694 SGADSOVOFHVHMA-CYBMUJFWSA-N 205.301 1.820 0 40 BDAB CCN(Cc1ncc(C(C)C)o1)S(C)(=O)=O 96429029 IBOIUBDMGBZPOQ-UHFFFAOYSA-N 246.332 1.580 0 40 BDAB O=C(O[C@H]1CCOC1=O)c1ccccc1F 8924284 UEMQBPHYCMJOGR-VIFPVBQESA-N 224.187 1.298 0 40 BDAB O=C(N[C@@H]1CCC12CCOCC2)c1ccccn1 585410060 UVGAEKZWHHIUJT-GFCCVEGCSA-N 246.310 1.771 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)CCN)c1 11896402 PCVPREIHNWVRSE-UHFFFAOYSA-N 213.302 1.036 0 40 BDAB Cn1cc([C@@H]2CCCN2CCC(=O)O)cn1 12398672 OWIGIJFACOURFY-JTQLQIEISA-N 223.276 1.032 0 40 BDAB O[C@@H](CN1CCOCC1)c1ccc(F)cc1 19784983 RPSLJOSNVMONBV-LBPRGKRZSA-N 225.263 1.191 0 40 BDAB CC(=O)OCC(=O)c1ccc2c(c1)OCCO2 165385855 YCBWAHOEGDXKPP-UHFFFAOYSA-N 236.223 1.204 0 40 BDAB S=C(NC[C@H]1CCCO1)Nc1cccnc1 6331800 HPIDAOIKUVWWQJ-SNVBAGLBSA-N 237.328 1.547 0 40 BDAB Cc1cccc(NC(=O)NCC(=O)N(C)C)c1 9255734 JCTJQWFZXUFXFF-UHFFFAOYSA-N 235.287 1.205 0 40 BDAB c1ccc2c(c1)ncn1c(-c3cnccn3)nnc21 4785434 CYJDITKMCJTHBW-UHFFFAOYSA-N 248.249 1.735 0 40 BDAB CN(C)c1ncc(C(=O)O)c2cccnc12 2080418860 KAUMSKVMSLIWGQ-UHFFFAOYSA-N 217.228 1.394 0 40 BDAB Cc1ccc2c(c1)[C@H](N)C(=O)N2C(C)C 100482011 MJSWZUVASSPYKZ-NSHDSACASA-N 204.273 1.750 0 40 BDAB COCCNC(=O)c1ccc(Cl)o1 40462533 JHOYETXEHQXHNO-UHFFFAOYSA-N 203.625 1.309 0 40 BDAB Cc1cc(C)cc(C(=O)NCCn2ccnc2)c1 41816229 GCJGUGBNTSNQIG-UHFFFAOYSA-N 243.310 1.930 0 40 BDAB CCNC(=O)[C@H](CC)Oc1cccc(OC)c1 20461051 SBUALXGGAOKAOQ-LBPRGKRZSA-N 237.299 1.989 0 40 BDAB CCn1nnc(-c2ccc(C)c(N)c2)n1 101207517 CDOJZMUXVKGFSC-UHFFFAOYSA-N 203.249 1.251 0 40 BDAB COc1cccc([C@H](CN)N2CCCC2)c1 32497032 SNAJCUMTTLXNCP-ZDUSSCGKSA-N 220.316 1.791 0 40 BDAB in-vitro Cc1nn(C)c(C)c1C(=O)Nc1ccn(C)n1 32903497 YOMVKOWDVFIGGL-UHFFFAOYSA-N 233.275 1.023 0 40 BDAB C[C@H]1C[C@@H](C)CN(CCCNC(N)=O)C1 78451288 XHSWPGMLISMTKJ-AOOOYVTPSA-N 213.325 1.023 0 40 BDAB CCONC(=O)c1cncn1-c1ccccc1 22874807 FPBZXPNACFOWAY-UHFFFAOYSA-N 231.255 1.554 0 40 BDAB CC(=O)OCCCC[C@H]1COC(C)(C)O1 1672071 FLMXMCDJRRHMHA-JTQLQIEISA-N 216.277 1.871 0 40 BDAB COc1cccc2c1CC[C@@]1(O)OC(=O)C[C@H]21 1704930 WUTNCZULWSGFSP-ZWNOBZJWSA-N 234.251 1.361 0 40 BDAB C[C@@H]1N[C@@]1(c1ccccc1)[n+]1ccccc1 1728228 USCBUFBCRYMHLK-GXTWGEPZSA-N 211.288 1.667 0 40 BDAB O=S(=O)(O)c1cccc2cc(O)ccc12 2187161 SCOSSUFXFMVRJQ-UHFFFAOYSA-N 224.237 1.792 0 40 BDAB C[C@H](CO)Nc1nc2ccccc2cc1CO 97144397 XAQNMWDEQVIYTN-SECBINFHSA-N 232.283 1.520 0 40 BDAB CCOCC(=O)NCc1ccccc1OC 6350617 TYXVSEYDZMZZIX-UHFFFAOYSA-N 223.272 1.348 0 40 BDAB CC[C@@H](C)C(=O)N(C)Cc1cc(C)on1 47665242 ATWZKZHGLCABMB-MRVPVSSYSA-N 210.277 1.988 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 14266402 AEBRSTREHWRVOW-XPUUQOCRSA-N 231.255 1.451 0 40 BDAB CCNC(=O)C(=O)NCc1ccc(C(C)C)cc1 9235760 SCYWNYULRRBRFO-UHFFFAOYSA-N 248.326 1.562 0 40 BDAB COc1ccccc1NC(=O)C1CCN(C)CC1 60569415 VSBWCFJMYXODDP-UHFFFAOYSA-N 248.326 1.976 0 40 BDAB CCONC(=O)c1cc2ccccc2oc1=O 12752550 HJVXAQNSVVLEBU-UHFFFAOYSA-N 233.223 1.474 0 40 BDAB Nc1cc(-c2cnco2)ccc1N1CCOCC1 95215871 XFQRLUAJFISIDU-UHFFFAOYSA-N 245.282 1.760 0 40 BDAB C[C@H](NC(=O)c1ccccc1)C(=O)NC1CC1 12891715 KYBWQGCMNRYLGX-VIFPVBQESA-N 232.283 1.084 0 40 BDAB Cc1ccc(S(=O)(=O)C[C@H]2CCCN2)cc1 11897065 QLXVGHPFBMCPPT-LLVKDONJSA-N 239.340 1.521 0 40 BDAB C[n+]1ccc(C(=O)NCc2ccccc2)cc1 2678883 QOEJDHLJOKRPJG-UHFFFAOYSA-O 227.287 1.441 0 40 BDAB Cc1ccc(C)c(C(=O)OCC(=O)NC2CC2)c1 3401347 FXPNJXLXWOMJPE-UHFFFAOYSA-N 247.294 1.739 0 40 BDAB CCn1cc(CNC(=O)CC(C)(C)C)cn1 27918880 MTQHFNBOOQDUKR-UHFFFAOYSA-N 223.320 1.955 0 40 BDAB COC(=O)COc1cc(OC)ccc1C(C)=O 9028488 WNIYULMUQVVRMI-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB Cc1cc(=O)[nH]c(Nc2ccccc2O)n1 4368112 ICZLJANAARJUME-UHFFFAOYSA-N 217.228 1.528 0 40 BDAB OCC[C@H]1CNCCN1CCCc1ccccc1 66323400 BFYOKHQZIUOVLS-HNNXBMFYSA-N 248.370 1.275 0 40 BDAB Cn1cc(N[C@@H](C(N)=O)c2ccccc2)cn1 97059974 BKSUOCKVZQIBCQ-LLVKDONJSA-N 230.271 1.059 0 40 BDAB COCC(C)(C)NC(=O)c1cccnc1 66744917 LWLQLZCCIPBKOF-UHFFFAOYSA-N 208.261 1.236 0 40 BDAB c1cnc2ccnc(N3CCNCC3)c2c1 15442511 SQSNAEMKKDCJLU-UHFFFAOYSA-N 214.272 1.039 0 40 BDAB COCC(C)(C)NC(=O)Cc1cccc(O)c1 97236530 APPCRAQKCOTWOZ-UHFFFAOYSA-N 237.299 1.476 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1c(F)cccc1Cl 7357433 YLNLIAJYVDNINT-ZETCQYMHSA-N 244.697 1.785 0 40 BDAB c1cc(CN2CCC3(CCNCC3)C2)co1 306141109 VLMDHZKOOMEMKY-UHFFFAOYSA-N 220.316 1.855 0 40 BDAB O=C(N[C@@]12CC[C@@H]1CNC2)OCc1ccccc1 91304330 ATIGQRMQHOITAW-TZMCWYRMSA-N 246.310 1.665 0 40 BDAB CCNC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C 69665640 MDKGPMCMTOCYED-QMMMGPOBSA-N 244.360 1.070 0 40 BDAB NCc1cccc(CNC(=O)N2CCCC2)c1 91963028 QOEMTFNNSCRLRK-UHFFFAOYSA-N 233.315 1.451 0 40 BDAB NCCCCCS(=O)(=O)c1ccc(F)cc1 82789792 RJVRROSAVBMTPL-UHFFFAOYSA-N 245.319 1.728 0 40 BDAB Cc1oc(CN(C)C(=O)C2CC2)cc1C(=O)O 95970409 VWWILLGWZROZPV-UHFFFAOYSA-N 237.255 1.655 0 40 BDAB C[C@H](C(=O)N1CC[C@H](C)[C@H](O)C1)c1cccnc1 89411587 ZGNZOENLZZEAMD-GMXVVIOVSA-N 248.326 1.414 0 40 BDAB COc1nc(C)cc(NCc2nc(C)c(C)[nH]2)n1 1515991411 WZTJJCHXZVYZCX-UHFFFAOYSA-N 247.302 1.746 0 40 BDAB Cc1ccc(C(F)(F)F)cc1C[C@H](N)C(=O)O 38529696 UQIIXNIENIPXSV-VIFPVBQESA-N 247.216 1.968 0 40 BDAB NC(=S)c1cnn(-c2ccccc2)c1N 6575958 SHWLFKFVZSPCFR-UHFFFAOYSA-N 218.285 1.089 0 40 BDAB N[C@H](Cc1cc(F)ccc1Cl)C(=O)O 39712917 WVNWJVNJWVYSDC-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB O=C1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 217651364 XGJAFURAFKOOSW-BBVRLYRLSA-N 208.179 1.933 0 40 BDAB CSc1nccc(N2CCC(CO)CC2)n1 72203419 XVQRBNOYTNFHTM-UHFFFAOYSA-N 239.344 1.407 0 40 BDAB N[C@H](CCCOC(=O)c1ccccc1)C(=O)O 79670230 RIFIOUOJHPAPAK-SNVBAGLBSA-N 237.255 1.036 0 40 BDAB Cc1cc([C@H]2CCCN2C=O)cnc1N 72218428 OYIYNRXXPZTWLE-SNVBAGLBSA-N 205.261 1.266 0 40 BDAB NCCc1cn(Cc2ccccc2)cn1 40641215 HJAAETDYBWUJCC-UHFFFAOYSA-N 201.273 1.433 0 40 BDAB Cc1cccc(CNC(=O)c2cc(N)n[nH]2)c1 80635756 HCKPJVYGQCCZOU-UHFFFAOYSA-N 230.271 1.230 0 40 BDAB COc1ccccc1-n1cc(C(=O)O)ccc1=O 49853275 YCZVPKFKGYJRQL-UHFFFAOYSA-N 245.234 1.544 0 40 BDAB in-vitro O=C(O)[C@@H]1CNCC[C@@H]1C1CCCCC1 82373243 VGUVASAGQLZOBL-GHMZBOCLSA-N 211.305 1.877 0 40 BDAB COC(=O)C1(Oc2ccc(C=O)cc2)CC1 85392209 BUDMQTCJCQNHNX-UHFFFAOYSA-N 220.224 1.584 0 40 BDAB CCN(CCCCN)Cc1cn(CC)nc1C 96523768 SXPVZWBGFHIWHG-UHFFFAOYSA-N 238.379 1.772 0 40 BDAB CC[C@H]([C@@H](N)c1ccccc1C)S(C)(=O)=O 96524902 QZDWTXYMANREPD-NEPJUHHUSA-N 241.356 1.818 0 40 BDAB Cc1cccc(NC[C@H](C)N2CCN(C)CC2)n1 97096578 ODHGSIQDTLHDAS-ZDUSSCGKSA-N 248.374 1.438 0 40 BDAB CCO[C@H]1C[C@H](NC(=O)[C@@H]2CCCO2)C1(C)C 96414166 NASQWOMWWDXZKG-DCAQKATOSA-N 241.331 1.485 0 40 BDAB COCC(=O)N1CCC[C@@H](c2ccnc(C)c2)C1 257302071 SBHZBGDIMOPHBT-CYBMUJFWSA-N 248.326 1.742 0 40 BDAB c1nc(C[C@@H]2CCCNC2)cc(-c2cc[nH]n2)n1 257247200 IXXPHEQITNRGJJ-JTQLQIEISA-N 243.314 1.409 0 40 BDAB CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](CC)O2 257311896 ULMGNHITGBZOAK-JTQLQIEISA-N 249.266 1.973 0 40 BDAB OC[C@H]1CCCN1C1Cc2ccccc2C1 253472667 OJSRQXWPYXTLEU-CYBMUJFWSA-N 217.312 1.611 0 40 BDAB COC(=O)c1ccc(OC2COC2)cc1 260780627 OKJFSZREMGQIMG-UHFFFAOYSA-N 208.213 1.251 0 40 BDAB Cc1cc(N2CCCCC2)n2ncnc2n1 5541359 YCXYFKCXXULLQQ-UHFFFAOYSA-N 217.276 1.423 0 40 BDAB Cc1noc(CNC(=O)c2cc(C3CC3)on2)n1 44454827 HIQPPRRKPILJIR-UHFFFAOYSA-N 248.242 1.173 0 40 BDAB Cc1ccc(-n2cc(CN)nn2)c(F)c1 50224131 WZPBRCJTAJOCRI-UHFFFAOYSA-N 206.224 1.174 0 40 BDAB COc1cccc([C@H](CNC(=O)C2CC2)OC)c1 96389685 SWWGXCMRUISHBS-ZDUSSCGKSA-N 249.310 1.909 0 40 BDAB C[C@H](NCCCN1CCCC1=O)[C@@H]1CCCO1 195560587 GJIFTDWKYVQYLM-RYUDHWBXSA-N 240.347 1.156 0 40 BDAB Cc1cnc(CN2CCC[C@](C)(CO)C2)o1 95434306 XYHVLRITNXEIPA-LBPRGKRZSA-N 224.304 1.577 0 40 BDAB CCC(C)(C)N(C)C(=O)c1cc(C)[nH]c(=O)c1 96495083 FQCNXKGIRWAMLP-UHFFFAOYSA-N 236.315 1.944 0 40 BDAB C[C@H]1CCCC[C@H]1NC[C@@H](C)CS(C)(=O)=O 97096363 YIDWPHQPNRAACC-GRYCIOLGSA-N 247.404 1.835 0 40 BDAB Cc1cc(C(=O)NCc2cccnc2)ncc1F 1888866606 FZZUHBTVULWIMP-UHFFFAOYSA-N 245.257 1.854 0 40 BDAB O=C(O)c1nc(-c2ccncc2)cs1 20444532 GYDKRMNFUXPIKN-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB CN(C)[C@@]12CCCCC[C@@H]1S(=O)(=O)C2 5573245 ZUVUSIRWYKLPBE-VHSXEESVSA-N 217.334 1.048 0 40 BDAB CCOC(=O)[C@@H](CC)n1ncc2cccn2c1=O 13566717 CBTJCDJHMUOVCU-SNVBAGLBSA-N 249.270 1.010 0 40 BDAB CCN(CC)c1ncc(C(C)=O)c(C)n1 14607465 DJPKJPQEUXYZMG-UHFFFAOYSA-N 207.277 1.834 0 40 BDAB Nc1cc2nsnc2c2nsnc12 16383167 JGMWMSISCBOBQC-UHFFFAOYSA-N 209.259 1.278 0 40 BDAB NS(=O)(=O)/C=C(/Cl)c1ccccc1 17109264 CXUOPMDJULJFQA-SOFGYWHQSA-N 217.677 1.512 0 40 BDAB CNCC(=O)Nc1ccc(Br)cc1 19388779 JOFFOYXDXMBTRC-UHFFFAOYSA-N 243.104 1.607 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc2c(c1)CCO2 166459670 FPVCKVJIKXWQKN-VXGBXAGGSA-N 247.294 1.098 0 40 BDAB Cc1ccc(NC(=O)c2nnsc2N)cc1 1416867 UVABOWZTMQPVBN-UHFFFAOYSA-N 234.284 1.681 0 40 BDAB CC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)O 4820000 AQZIIFZIPSTRAE-ZCFIWIBFSA-N 228.273 1.034 0 40 BDAB in-vitro CN(C)CCNCc1ccc(-n2ccnc2)cc1 34991098 AORMUYFAUKNBBY-UHFFFAOYSA-N 244.342 1.524 0 40 BDAB in-vitro O=C(c1ccsc1)N1CCc2oncc2C1 238846018 IIPFESAZQAEOFQ-UHFFFAOYSA-N 234.280 1.935 0 40 BDAB CN(C(=O)c1ccc(=O)n(C)c1)c1nccs1 40117686 SVJYSVHKVCEVHO-UHFFFAOYSA-N 249.295 1.118 0 40 BDAB COCc1noc(CNC(=O)c2ccccc2)n1 20906247 YYKXJMMFAOKHPX-UHFFFAOYSA-N 247.254 1.146 0 40 BDAB Cc1ccc(C(=O)N2CCNC(=O)C2(C)C)cc1 21009439 FGEOZADAOMVJMA-UHFFFAOYSA-N 246.310 1.346 0 40 BDAB CC[C@@H](C)C(=O)Nc1nc(CC(N)=O)cs1 22521498 GAYAIDAXJUWCSA-ZCFIWIBFSA-N 241.316 1.156 0 40 BDAB OC[C@H](O)CSc1nc2ccccc2[nH]1 295144 HYOLZULDHWDOKF-ZETCQYMHSA-N 224.285 1.008 0 40 BDAB CNC(=O)CCNC(=O)Nc1ccc(C)cc1 47323823 ULQGUVKSOBEQQO-UHFFFAOYSA-N 235.287 1.253 0 40 BDAB Cc1ccc(/C=C2\NC(=O)NC2=O)cc1 12410470 MDJFPRDVZHNPSA-TWGQIWQCSA-N 202.213 1.175 0 40 BDAB in-vitro CCOC(=O)c1cc(NC(C)=O)c(C)n1C 1573947 WUYPTXIKBIEUPB-UHFFFAOYSA-N 224.260 1.469 0 40 BDAB Nc1c(NC=O)cccc1C(F)(F)F 1595335 DMXDUQFDQMYZRK-UHFFFAOYSA-N 204.151 1.856 0 40 BDAB CC(=O)NC1C[C@@H]2CCCN3CCC[C@@H](C1)C23 1697879 DHIVDSFQGJRQIR-FEPKRQSRSA-N 236.359 1.776 0 40 BDAB O=C(O)CCC(F)(F)Br 2555157 YAIWEWFNTHJMTH-UHFFFAOYSA-N 202.982 1.839 0 40 BDAB CC(=O)Nc1cnn(-c2ccccc2)c1 974898 ABVBPVQLIRTXHZ-UHFFFAOYSA-N 201.229 1.831 0 40 BDAB N[C@@H](CO)Cc1ccccc1Br 44463645 QDTJZOHATDYRIN-MRVPVSSYSA-N 230.105 1.311 0 40 BDAB C1COCC2(N1)C1CC3CC(C1)CC2C3 26988624 SNKHALQZQJVDBS-UHFFFAOYSA-N 207.317 1.801 0 40 BDAB CCn1cnnc1S[C@H]1C[C@@H](C)OC1=O 58173265 LOPDBEJLKCXESI-RQJHMYQMSA-N 227.289 1.094 0 40 BDAB c1ccc(COC[C@@H]2CC[C@H]3NCC[C@H]3O2)nc1 107488046 KADOWRCBBOSVRK-BFHYXJOUSA-N 248.326 1.508 0 40 BDAB Cc1cc(C(=O)NC[C@H]2CCN(C3CC3)C2)no1 44934333 QGMAFMLHFRLESF-SNVBAGLBSA-N 249.314 1.197 0 40 BDAB CCOC(=O)C(=O)CC(=O)c1cccc(C)c1 100025904 OYACLXVMLGXLLI-UHFFFAOYSA-N 234.251 1.700 0 40 BDAB O=c1c(Br)nccn1C1CC1 61767248 FULUGJXSBHHILP-UHFFFAOYSA-N 215.050 1.341 0 40 BDAB COCc1cc(N)n(Cc2ccccc2)n1 26512181 ZVXYSQFYUXZHIU-UHFFFAOYSA-N 217.272 1.660 0 40 BDAB C[C@@H](CNC(=O)c1ccc[nH]1)Cn1cccn1 58996761 BSSHWDSKEGLLPG-JTQLQIEISA-N 232.287 1.277 0 40 BDAB COCC(=O)Nc1cccc2ncccc12 27926100 NEPCOMGQLYXUNJ-UHFFFAOYSA-N 216.240 1.820 0 40 BDAB COC(=O)[C@@H]1O[C@H]1c1ccccc1Cl 59442367 IZBKXYRRHQIBAQ-DTWKUNHWSA-N 212.632 1.953 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)c2cccnc2)C1 11891410 UBUKOZDYHYWYOU-SNVBAGLBSA-N 234.255 1.018 0 40 BDAB COC(=O)COc1ccc(OC)cc1C=O 37022110 YAPVMBVWMGHXRR-UHFFFAOYSA-N 224.212 1.060 0 40 BDAB Cc1ccc2cc(CCN)c(=O)[nH]c2c1C 11980426 BUBUVLZMLYBAOE-UHFFFAOYSA-N 216.284 1.646 0 40 BDAB CCCNC(=O)c1ccc2c(c1)OCCCO2 12865000 ZWFLAVMGWQNVNU-UHFFFAOYSA-N 235.283 1.988 0 40 BDAB CC(C)C(=O)NCc1ccc2c(c1)OCCO2 13013343 LUUDPEYIKCYKDZ-UHFFFAOYSA-N 235.283 1.730 0 40 BDAB O=C1NCCC12CCN(Cc1ccccc1)CC2 64034166 YDCQDXRNSYBVDA-UHFFFAOYSA-N 244.338 1.789 0 40 BDAB in-vitro COCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C 95418730 MOENRDJKHUFESJ-SNVBAGLBSA-N 245.319 1.115 0 40 BDAB CC[C@@H](C)[S@](=O)c1snnc1C 5197089 PLAUHMOYRZLVSA-DAZVOFDJSA-N 204.320 1.753 0 40 BDAB CCO[C@H](C)C(=O)N(C)Cc1cccc(O)c1 66485006 CUCPCLQANDFFDQ-SNVBAGLBSA-N 237.299 1.776 0 40 BDAB CN(C(=O)[C@@H]1CCOC1)c1ccc(F)cc1 69357069 WABAEDWISDOCFV-SECBINFHSA-N 223.247 1.825 0 40 BDAB CC(C)CS(=O)(=O)N1C[C@H](C)OC[C@H]1C 69628758 LZTDPACEXHQUCN-ZJUUUORDSA-N 235.349 1.081 0 40 BDAB COC(=O)c1ccc(OCCCO)cc1 72238595 JXKOGZHDDHKQJU-UHFFFAOYSA-N 210.229 1.234 0 40 BDAB in-vitro CC(C)(C)c1nnnn1CCC1OCCCO1 75093671 DXZSCAOCAWKFNX-UHFFFAOYSA-N 240.307 1.124 0 40 BDAB CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cc[nH]n1 75104255 HQYQOUJLNZNCFP-MWLCHTKSSA-N 237.303 1.201 0 40 BDAB CC(C)CNC(=O)COc1cccc(CN)c1 21960082 XSPDEBLUNJQERF-UHFFFAOYSA-N 236.315 1.296 0 40 BDAB FC(F)Oc1cccc(Cn2ccnn2)c1 128023247 UHYGGZUUDMDWBP-UHFFFAOYSA-N 225.198 1.928 0 40 BDAB COc1cc(OC)cc([C@@H]2C[C@]2(CN)CO)c1 62713688 LNGMZQFCUSVSPE-STQMWFEESA-N 237.299 1.129 0 40 BDAB O=C(NC1CC1)N1CCO[C@@H](c2ccccc2)C1 38936790 GRPQGLFGYXNNAE-CYBMUJFWSA-N 246.310 1.932 0 40 BDAB COC(=O)[C@H](C(C)=O)C(=O)c1ccc(C)c(C)c1 36532513 HRNILWJKWPNLSD-GFCCVEGCSA-N 248.278 1.864 0 40 BDAB CCn1cc(N)c(-c2nnc3n2CCCCC3)n1 35655669 KHRDXPTVJGLTBG-UHFFFAOYSA-N 246.318 1.470 0 40 BDAB Cc1ccc(C(F)(F)F)c(C[C@H](N)C(=O)O)c1 38530015 QLXKOHLMGPSUIS-VIFPVBQESA-N 247.216 1.968 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccccc1F)C(=O)O 33434465 GJFJVDHIJIWISP-HYDMIIDASA-N 237.230 1.428 0 40 BDAB C[S@@](=O)CCNC(=O)Nc1cccc(F)c1 35311679 IHMRZEXNUUUVOU-INIZCTEOSA-N 244.291 1.326 0 40 BDAB CCn1cc([C@H](N)C(F)(F)F)c(C)n1 72209513 QVSNGZAYWNCCPF-ZETCQYMHSA-N 207.199 1.774 0 40 BDAB COCc1ccc(N)cc1C(=O)N1CCCC1 72209217 XJKJSSZZHXOLNA-UHFFFAOYSA-N 234.299 1.651 0 40 BDAB O=C(O)/C=C/C1=CCCC2(C1)OCCO2 35087310 FWFDDYZZFODCDR-ONEGZZNKSA-N 210.229 1.481 0 40 BDAB COC(=O)[C@@H]1C[C@H](Sc2ccccc2)CN1 34212671 FLFNOZCQDVFYBU-QWRGUYRKSA-N 237.324 1.682 0 40 BDAB Cc1cc(C)cc(CCNS(C)(=O)=O)c1 77404353 WOLLRVTWWUIVKO-UHFFFAOYSA-N 227.329 1.395 0 40 BDAB O=C(O)c1cc[n+](Cc2cccc(F)c2)cc1 32919137 HHTGFJVLHQFAFR-UHFFFAOYSA-O 232.234 1.860 0 40 BDAB N[C@@H](C/C=C\c1ccccc1)CC(=O)O 71613440 BYMYELCZQGMMKN-IBHLPDHGSA-N 205.257 1.892 0 40 BDAB CC(C)(C)OC(=O)N1CCC(OCCN)CC1 79390627 HWYXXBGXZMDWCZ-UHFFFAOYSA-N 244.335 1.361 0 40 BDAB CCc1nc2nccc(-c3ccco3)n2n1 72439838 PDAOBEMFMBRXHH-UHFFFAOYSA-N 214.228 1.947 0 40 BDAB COC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 34157179 KZFWIMQCWWZZAQ-SNVBAGLBSA-N 235.239 1.437 0 40 BDAB Nc1cncc(-c2cccc3c2CCNC3)c1 71404211 HCKPMMHGUOGMQG-UHFFFAOYSA-N 225.295 1.977 0 40 BDAB c1ccc(OCCNCc2cccnc2)nc1 35287225 YKJZWHOAWGXQPZ-UHFFFAOYSA-N 229.283 1.645 0 40 BDAB CC[C@H](C(=O)O)n1cc(C(F)(F)F)cn1 78720882 HBFRAOLJOWBGMC-ZCFIWIBFSA-N 222.166 1.938 0 40 BDAB OB(O)Oc1ccc(C(F)(F)F)nc1Cl 214479024 IQBSKPGFEWEAKP-UHFFFAOYSA-N 241.361 1.102 0 40 BDAB O=C(NC[C@@H]1CCCO1)N(CC(F)F)C1CC1 78604476 SFCNAKHSDGCNSG-VIFPVBQESA-N 248.273 1.605 0 40 BDAB Cc1ccsc1C(=O)N(C)[C@H]1CCCNC1 79440226 CYCHHBNTGWHJAS-JTQLQIEISA-N 238.356 1.881 0 40 BDAB O=C(c1ccccc1)[C@@H](F)N1CN(F)C=N1 40442571 IYKYCTRQXRZZPZ-JTQLQIEISA-N 225.198 1.568 0 40 BDAB CCN(CC(=O)NC(N)=O)Cc1ccccc1C 48059186 DHHOQFXGFIZHKG-UHFFFAOYSA-N 249.314 1.012 0 40 BDAB CCOC(=O)c1nc(COc2ccccc2)n[nH]1 85385624 LTBGUMASYAKZFG-UHFFFAOYSA-N 247.254 1.560 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2C)n[nH]1 85385851 GSZZOOOSTSXUOD-UHFFFAOYSA-N 231.255 1.957 0 40 BDAB OC[C@H]1CN(Cc2cccc(Cl)c2)CCN1 84546377 NESKTYOYCUYPAX-GFCCVEGCSA-N 240.734 1.106 0 40 BDAB O=C(O)c1nccc(Br)c1O 98210049 HTNFRWNPQNKTAU-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](N)C[C@H]2C1 91302524 LLTJKZQPTQJCDC-OUAUKWLOSA-N 240.347 1.981 0 40 BDAB COC(=O)c1cc(-c2ccccc2)nnc1O 95215928 HQBRDSDEFBIBAX-UHFFFAOYSA-N 230.223 1.636 0 40 BDAB N[C@@H](CC(=O)O)Cc1c(F)cccc1F 238634297 ZGLLZHJTNQERFT-ZCFIWIBFSA-N 215.199 1.309 0 40 BDAB COc1cccc(CNc2ccn(CCO)n2)c1 256053717 SOLLHSHEFORPPQ-UHFFFAOYSA-N 247.298 1.496 0 40 BDAB c1ccc(N2CC[C@H]3NCC[C@H]3C2)nc1 250263509 ZBBNJHTYHKFEDM-WDEREUQCSA-N 203.289 1.270 0 40 BDAB FC(F)Cn1cc(CNC[C@@H]2CCCO2)cn1 256051051 HMXAOGUWRILFQB-JTQLQIEISA-N 245.273 1.417 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@](O)(CCO)C1 725343402 URYLMUCRANEXSX-GFCCVEGCSA-N 245.319 1.131 0 40 BDAB c1cc2c(c(N[C@@H]3CCOC3)c1)OCC2 653465270 ZKQZTIUPLNOXPT-SNVBAGLBSA-N 205.257 1.822 0 40 BDAB Cc1nn(C)c(C)c1[C@H](C)NC(=O)[C@@H]1C[C@@H]1C 65516072 ITMMDPKXEHNFMY-DKCNOQQISA-N 235.331 1.870 0 40 BDAB CC(=O)Nc1nc(C(=O)NCC2CC2)cs1 30729173 WWEJTOFQXNNOMQ-UHFFFAOYSA-N 239.300 1.241 0 40 BDAB CCONC(=O)CCc1ccc2c(c1)OCO2 32848393 KMXIQFMYYUBXCS-UHFFFAOYSA-N 237.255 1.416 0 40 BDAB O=C1CNCCN1c1ccnc(C(F)(F)F)c1 1776008625 KRDDLMDIFQLQOK-UHFFFAOYSA-N 245.204 1.037 0 40 BDAB CCCC[C@@H](CC)CNC(=O)COC 57025770 OVDHCRIYIFNZRO-SNVBAGLBSA-N 201.310 1.965 0 40 BDAB C[C@H](CO)NCc1cnc(-c2cccnc2)s1 80331474 NMGFOPBYBIPBNN-SECBINFHSA-N 249.339 1.676 0 40 BDAB Cc1c(CN[C@H](C)C[C@H]2CCOC2)cnn1C 95975173 WLNQOCSSZMZVBS-ZYHUDNBSSA-N 237.347 1.633 0 40 BDAB Cn1cc(N)c(NC(=O)OC(C)(C)C)n1 1548918932 SDZYVTJKICTOSX-UHFFFAOYSA-N 212.253 1.349 0 40 BDAB CCOC(=O)c1cc2nc(Cl)ncc2[nH]1 238292625 DBXSPCWNWRZIDC-UHFFFAOYSA-N 225.635 1.788 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@@H]2C[C@@H]21 149931810 OUIBHCFUGWXKHT-VGMNWLOBSA-N 241.287 1.859 0 40 BDAB C[C@@H](O)CCN(C)C(=O)OC(C)(C)C 158555132 IQNIPVYHSAMVTP-MRVPVSSYSA-N 203.282 1.624 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1cc(C)ccc1F 12976281 TXBDXUQTOYETQM-QMMMGPOBSA-N 238.262 1.597 0 40 BDAB O=C(NC[C@@H]1CCCOC1)c1cc(C2CC2)n[nH]1 19291948 RJOYQJUOTNJYDC-VIFPVBQESA-N 249.314 1.444 0 40 BDAB COc1cc(Cl)c(C(N)=O)c(OC)c1 166824208 JVTXEGZFOPYCEM-UHFFFAOYSA-N 215.636 1.456 0 40 BDAB CC(C)(C)OC(=O)NCc1ccc(CN)cn1 253532945 GKRHVUIWZWYGPP-UHFFFAOYSA-N 237.303 1.565 0 40 BDAB CC(C)Cn1nnc(-c2ccc(C(N)=O)cc2)n1 7142818 YOKQHQLUWKBIKS-UHFFFAOYSA-N 245.286 1.095 0 40 BDAB COCCNC(=O)CSc1ccccc1 31866463 WIYSMTCYGKZZOY-UHFFFAOYSA-N 225.313 1.541 0 40 BDAB Cc1noc(C)c1CC(=O)NCC(C)C 36365479 KCHQPCIUJIBNMZ-UHFFFAOYSA-N 210.277 1.606 0 40 BDAB C[C@@H](c1ccccc1F)S(N)(=O)=O 50350316 UZOWUHHJJKCKOY-LURJTMIESA-N 203.238 1.175 0 40 BDAB Cc1cccc(C(=O)O)c1NS(C)(=O)=O 21961922 KRQNVHVGWIKBIE-UHFFFAOYSA-N 229.257 1.065 0 40 BDAB COc1cc(OC)cc([C@H]2CNCCO2)c1 40435103 LICGDAWBAOLRBG-GFCCVEGCSA-N 223.272 1.365 0 40 BDAB CN1C(=O)c2cccc3c(N)ccc(c23)C1=O 3896298 HDGAYMVNWSXKLI-UHFFFAOYSA-N 226.235 1.648 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2CNCC[C@H]21 83339321 RLGNMPMMFZUMBZ-WDEREUQCSA-N 240.347 1.995 0 40 BDAB O=Cc1ccc2ccn(CC(=O)O)c2c1 20103112 INIIXEIWAFJGHA-UHFFFAOYSA-N 203.197 1.538 0 40 BDAB C[C@H](N)[C@@H](O)c1c(F)cccc1Cl 20216929 YUONVKUIXPCNAA-SSDLBLMSSA-N 203.644 1.860 0 40 BDAB in-vitro CN(C)c1ncccc1CNC(=O)c1ccco1 32686784 NWIJARCOYZEXPO-UHFFFAOYSA-N 245.282 1.671 0 40 BDAB COc1ccc(C(=O)Nc2nncs2)cc1 344490 DSSQSGAFOQZZQC-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB CCCN1C(=O)c2ccccc2[C@]1(C)O 383259 DPZASWBWWBQIGR-LBPRGKRZSA-N 205.257 1.717 0 40 BDAB Cc1[nH]c(=O)c2nccn2c1Br 1857794729 IHLGNHANZVFAHX-UHFFFAOYSA-N 228.049 1.094 0 40 BDAB NC(=O)N(CCC(=O)O)c1ccccc1 249258 FFQLMOLDTSZBCK-UHFFFAOYSA-N 208.217 1.046 0 40 BDAB C[C@@H](NC(=O)NCc1cccnc1)[C@@H]1CCCO1 47597047 RBHJXERQKDXNCJ-PWSUYJOCSA-N 249.314 1.448 0 40 BDAB Cc1cn2nc(N3CCCC3)sc2n1 22976837 FDPJZFCIMSVSAM-UHFFFAOYSA-N 208.290 1.699 0 40 BDAB NC(=O)c1ccc2c3c(ccc(C(N)=O)c13)CC2 1587356 KBXGKMLMASHEJY-UHFFFAOYSA-N 240.262 1.136 0 40 BDAB S=c1[nH]cnc2c1ncn2[C@H]1CCCO1 1677276 DXIBRFHEZZOPFH-ZCFIWIBFSA-N 222.273 1.798 0 40 BDAB CCC[C@@H](O)[C@](O)(C(=O)O)c1ccccc1 1717754 UJUFLKUJOFUMNC-PWSUYJOCSA-N 224.256 1.120 0 40 BDAB CC(C)NC(=S)NC(=O)c1ccco1 3257757 JRQKLFCGTJMMTA-UHFFFAOYSA-N 212.274 1.292 0 40 BDAB CCOC(=N)[C@](F)(C(=O)OCC)C(C)C 4896926 QNODYTBORJKIFK-JTQLQIEISA-N 219.256 1.928 0 40 BDAB Cc1cc(C(=O)NC[C@@H]2CCCO2)c(C)n1C 8052047 MYHCUMVXOYBMEI-NSHDSACASA-N 236.315 1.551 0 40 BDAB CCCNC(=O)Cn1c(S)nnc1CCC 25425831 UCQNNAHTHQAVSV-UHFFFAOYSA-N 242.348 1.046 0 40 BDAB COc1ccc2cc(C(=O)O)ccc2n1 59219216 QIVQFJMYODEUNM-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB COc1nccc(C(F)(F)F)c1C(=O)O 43827505 IVGQUVMWYGVJHX-UHFFFAOYSA-N 221.134 1.807 0 40 BDAB CCOC(=O)[C@@H]1CCCN(CC(F)F)C1 20348966 OABUDWSXAXKABV-MRVPVSSYSA-N 221.247 1.527 0 40 BDAB CCCNC(=O)C(=O)NCc1ccccc1C 9232392 HSCGMNWUOPMTGP-UHFFFAOYSA-N 234.299 1.137 0 40 BDAB O=C(NCc1ccccc1)c1cnns1 44972515 VADKJXPUJTZHCM-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB C[C@@H]1CN(C(=O)C[C@H]2C=CCC2)[C@H](C)CO1 45447662 QQXRBHQEWCCXGW-UTUOFQBUSA-N 223.316 1.979 0 40 BDAB COCCC(=O)N1CCNC[C@H]1c1ccccc1 62623214 PSOCMHQCWRMGNS-ZDUSSCGKSA-N 248.326 1.196 0 40 BDAB COC1CCN([C@H]2CCCC[C@H]2N)CC1 37266114 MUSCNOITVGNPJL-NEPJUHHUSA-N 212.337 1.367 0 40 BDAB in-vitro CN1CCN(Cc2ccc(F)cc2)CC1 19537640 KFMDNJJTGINMCS-UHFFFAOYSA-N 208.280 1.573 0 40 BDAB CCc1ccccc1-n1cnc(CO)c1 217748513 NXZVCCKNDROKSO-UHFFFAOYSA-N 202.257 1.927 0 40 BDAB CC(C)(C)NC(=O)c1ccc2c(c1)OCCO2 4523611 LKWGQZXFKJWWHU-UHFFFAOYSA-N 235.283 1.986 0 40 BDAB Fc1ccc(Sc2ccc3nnnn3n2)cc1 14238536 MKMIXELGBDGXIF-UHFFFAOYSA-N 247.258 1.810 0 40 BDAB CNC(=O)CCNCCC1=CCCCC1 19736970 YFOOQYCLUUIQJZ-UHFFFAOYSA-N 210.321 1.603 0 40 BDAB CC(C)COC(=O)[C@@H](C)NC(=O)C1CCC1 66150490 UZJUULHMFOOLRE-SECBINFHSA-N 227.304 1.490 0 40 BDAB c1cnc2c(O[C@H]3CCNC3)cccc2c1 14632274 OYPNCTYUXIJFQM-NSHDSACASA-N 214.268 1.976 0 40 BDAB in-vitro C1CO[C@H](COCC[C@H]2CCCNC2)C1 14632355 KZTXXCCGELOEEL-NEPJUHHUSA-N 213.321 1.572 0 40 BDAB CC(C)CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 5907865 TWKDXCVAKKUTGH-ZJUUUORDSA-N 225.288 1.426 0 40 BDAB CN(C)c1ccc(NC(=O)[C@@H]2CCCO2)cc1 5930036 QLWHDUZKYUJPGF-LBPRGKRZSA-N 234.299 1.870 0 40 BDAB C[C@H](Sc1nncs1)C(=O)NC1CC1 7194785 IOFYYHBDWJKNMU-YFKPBYRVSA-N 229.330 1.297 0 40 BDAB CCCC[S@@](=O)Cc1nc(C2CC2)no1 95410042 YLYWIXQDNBMIMW-HNNXBMFYSA-N 228.317 1.996 0 40 BDAB CCN1CCN(C(=O)Cc2ccc(C)cc2)CC1 19831723 UWEWTWBNJAJGLB-UHFFFAOYSA-N 246.354 1.702 0 40 BDAB C[C@H](O)c1ccc(SCC(=O)N(C)C)cc1 70621254 HQHKUFAXQDKPTQ-VIFPVBQESA-N 239.340 1.920 0 40 BDAB in-vitro CC(C)(C)c1cnn2cc(C(=O)O)cnc12 98213886 GSXFXDRQBSLBKI-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB Cc1ncncc1-c1nnc(-c2ccncc2)o1 216614495 RSVBCMJUKFYBSU-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CCOc1cccc(CNC)c1OCC(=O)O 62716970 DZKGYBMZXRVCMT-UHFFFAOYSA-N 239.271 1.268 0 40 BDAB Cc1noc(-c2cc(=O)[nH]c3ccccc23)n1 67172716 KYULJOOKCPBUDA-UHFFFAOYSA-N 227.223 1.887 0 40 BDAB CCOC(=O)CCNCCc1ccccc1 34929418 BWGWNMRMEDERRE-UHFFFAOYSA-N 221.300 1.772 0 40 BDAB CC(C)(C)NC(=O)CN1C[C@H]2CCC[C@H]2C1 152634257 YBGOOCMIGIMDHL-PHIMTYICSA-N 224.348 1.633 0 40 BDAB N[C@@H](Cc1ccc(F)c(Cl)c1)C(=O)O 33924620 ANSQVYFGAKUAFD-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB CCn1nc(N)cc1C(=O)N1CCC[C@@H](C)C1 408716593 OPSIROPUBZNHBN-SECBINFHSA-N 236.319 1.357 0 40 BDAB C[C@@](O)(CNC(=O)CCc1ccccc1)C1CC1 62021584 LXQADEKWGQQOCF-OAHLLOKOSA-N 247.338 1.896 0 40 BDAB O=C(O)c1cn[nH]c1Cc1ccc(F)cc1 71980910 OUGMXABZMUFVBO-UHFFFAOYSA-N 220.203 1.838 0 40 BDAB CCn1cc([C@@H](O)C(F)(F)F)c(C)n1 35655620 XKOLFXORWGQZIB-SSDOTTSWSA-N 208.183 1.807 0 40 BDAB CC(=O)N[C@H]1CCCC[C@@H]1N(CCN)C(C)C 79405698 CIHCWDAEEWKLMH-STQMWFEESA-N 241.379 1.103 0 40 BDAB Cc1cccc2c1S(=O)(=O)CC[C@@H]2N 37665951 MRMRUQSFIPICFN-VIFPVBQESA-N 211.286 1.172 0 40 BDAB NC1CCC(Nc2ncc(F)cn2)CC1 79439091 DWNUAKHSEZZGED-UHFFFAOYSA-N 210.256 1.298 0 40 BDAB CC(=O)Nc1cc(N2CCOCC2)c(C)cc1N 216863947 HUHVVXFBYOMGGR-UHFFFAOYSA-N 249.314 1.372 0 40 BDAB CC(C)(C)c1ccc(N2CCNCC2)nn1 221503579 GEQBCPPMXNOWQA-UHFFFAOYSA-N 220.320 1.184 0 40 BDAB CCCNC(=O)C(=O)Nc1cc(F)ccc1C 42646079 VPSQMCFAPSPRPO-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB CC(=O)N1CCN(C)c2ccc(F)cc21 81073484 WCYKDRMWFWWMAH-UHFFFAOYSA-N 208.236 1.628 0 40 BDAB O=C(OCC1CCNCC1)c1cccnc1 42769486 LXTFQRUYVJHYDG-UHFFFAOYSA-N 220.272 1.238 0 40 BDAB CCCOc1cc(S(N)(=O)=O)ccc1Cl 40538349 AEXDQBKJWQGZDX-UHFFFAOYSA-N 249.719 1.776 0 40 BDAB O=C(C1CCC1)N1CCC2(CC1)COC2 96051245 KTERELKVRBOGQH-UHFFFAOYSA-N 209.289 1.426 0 40 BDAB CCS[C@@H]1CC[C@@]1(O)CNC(=O)C=C(C)C 96450746 JOZHBIZXYWFNTI-ZYHUDNBSSA-N 243.372 1.715 0 40 BDAB Cn1ccc2c(C(=O)O)cccc2c1=O 95628780 JUDGFLIECXYSKD-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB CCn1cc(CNc2cnn(CCF)c2)cn1 256050686 GDJKABFEUYBHBQ-UHFFFAOYSA-N 237.282 1.681 0 40 BDAB Nc1cccc2c1ccn2Cc1ncc[nH]1 257197662 FZTUFQZNADUYLZ-UHFFFAOYSA-N 212.256 1.995 0 40 BDAB CC(C)OCC(=O)N1CCC[C@@H]1c1cnccn1 257328177 XEMMHKFKSBMRRB-GFCCVEGCSA-N 249.314 1.565 0 40 BDAB Cc1cc(N)nc2cc(C(F)(F)F)nn12 258473730 MWKOQXJCLGJYDL-UHFFFAOYSA-N 216.166 1.639 0 40 BDAB O=C1CCCC[C@H]1NC(=O)C(F)(F)F 253179926 CKJGDJAUGAQYLT-RXMQYKEDSA-N 209.167 1.177 0 40 BDAB CC1(c2nccs2)CCN(CC(=O)O)CC1 257280947 ONAWRBWIFDZGPS-UHFFFAOYSA-N 240.328 1.581 0 40 BDAB O=C(c1cnc[nH]1)N1CCN(C2CCCC2)CC1 263654829 GVISNVIORFHKOJ-UHFFFAOYSA-N 248.330 1.110 0 40 BDAB COC(=O)C1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 33028989 PSAHRHQMVCNENS-PSASIEDQSA-N 225.288 1.054 0 40 BDAB COc1cc(C(=O)COC(C)=O)ccc1F 382685167 FEDDCWUKYYMFKR-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB CCn1ncc(I)c1N 43666786 AQLLIQXELSCTGS-UHFFFAOYSA-N 237.044 1.090 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1c(F)cccc1F 57218519 ZTPAZNBUIRZBKL-SECBINFHSA-N 243.209 1.617 0 40 BDAB in-vitro CNC1CCN(c2cc(C)nc(C)n2)CC1 37756701 WNLJTZLFYGRZBD-UHFFFAOYSA-N 220.320 1.282 0 40 BDAB CC(C)(O)CNC(=O)c1ccc2[nH]ccc2c1 87029809 VGCKHXIDSXGQLP-UHFFFAOYSA-N 232.283 1.669 0 40 BDAB CN1CCC(NCC[C@@H]2CCCO2)CC1 38095339 KSMXJGHMWLVYNU-LBPRGKRZSA-N 212.337 1.239 0 40 BDAB O=Cc1cncc(SC(F)(F)F)n1 91252875 WEJHCXVCMIIAAM-UHFFFAOYSA-N 208.164 1.901 0 40 BDAB Cc1nnc2c(N3CCCC3)nccn12 222529032 RSDOZXNRFLSWEH-UHFFFAOYSA-N 203.249 1.033 0 40 BDAB c1ccc(-c2nc(C[C@@H]3CCNC3)no2)cc1 83326237 IPOHNSGSRGLYMC-JTQLQIEISA-N 229.283 1.889 0 40 BDAB COC(=O)[C@H]1C[C@@H]1C(=O)NC(C1CC1)C1CC1 95347373 UNMBVPPWOVMPTI-UWVGGRQHSA-N 237.299 1.100 0 40 BDAB c1cc(N2CCSCC2)nnc1C1CC1 1888843633 JKMQXWWFOSUPOB-UHFFFAOYSA-N 221.329 1.907 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)CC(F)(F)F 16159314 TWAWKELJYPDHJO-YFKPBYRVSA-N 213.199 1.608 0 40 BDAB Cn1ccc(CNCc2ccc(C(=O)O)cc2)n1 12399010 LZPMVESVVYCQNT-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB F[C@@H](C(F)(F)F)C(F)(F)[C@@H]1COCCO1 15442322 NNTBXTUVWBLBKN-CRCLSJGQSA-N 238.127 1.938 0 40 BDAB CC(=O)O[C@H](C(=O)O)c1ccc(F)cc1 8156618 HVZBWPDTXDTEAK-VIFPVBQESA-N 212.176 1.515 0 40 BDAB Cc1cc(CCNC(=O)OC(C)(C)C)nn1C 239593122 DQCNGAMJZISKFD-UHFFFAOYSA-N 239.319 1.796 0 40 BDAB O=C1NCCC12CCN(Cc1ccccn1)CC2 96046693 WPCWZWZGFDNLNI-UHFFFAOYSA-N 245.326 1.184 0 40 BDAB CS(=O)(=O)Oc1ccc2c(=O)ccoc2c1 585146663 SNEVYWQAVJSQAV-UHFFFAOYSA-N 240.236 1.131 0 40 BDAB O=C1CN(c2cccc3ccccc23)C=NN1 59606961 SQEVMPGUSNDABI-UHFFFAOYSA-N 225.251 1.719 0 40 BDAB O=C(NC1CCCCC1)c1ccc(=O)[nH]c1 15879566 GQMVRCWUKNCXGZ-UHFFFAOYSA-N 220.272 1.437 0 40 BDAB COC(=O)C[C@@H](C)NC[C@H]1Cc2ccccc2O1 38009851 AZWNGBHAODRACF-ZYHUDNBSSA-N 249.310 1.531 0 40 BDAB CCc1ccccc1NC(=O)NCC(=O)N(C)C 40023937 KLMUWHPBUZGHAY-UHFFFAOYSA-N 249.314 1.459 0 40 BDAB NC(=O)c1ccsc1NC(=O)c1ccoc1 40012767 IMMDTRQRNSMQKH-UHFFFAOYSA-N 236.252 1.692 0 40 BDAB Cc1ccc2c(=O)c(C(=O)NC3CC3)c[nH]c2n1 40122800 RYPYUYNBESUCGU-UHFFFAOYSA-N 243.266 1.124 0 40 BDAB Nc1nc(Cl)cc(NCc2ccccn2)n1 40490481 DGALPYDSIXVOMQ-UHFFFAOYSA-N 235.678 1.719 0 40 BDAB O=C(O)[C@H]1CCC(=O)N1Cc1ccc(F)cc1 266786 HVGUBDIPIWRNTI-SNVBAGLBSA-N 237.230 1.401 0 40 BDAB biogenic Cc1c/c(=N/c2ccccc2C)n2ncnc2[nH]1 102491503 VMOSFMWHSFHMCB-ATVHPVEESA-N 239.282 1.907 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@H](C(F)(F)F)C1 32913312 VIEMGMBRZNRVFU-ZETCQYMHSA-N 247.220 1.824 0 40 BDAB CO[C@](F)(C(=O)N1CCCCC1)C(F)(F)F 22018428 OVADALIGVODROY-MRVPVSSYSA-N 243.200 1.873 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(N(C)C)nc1 22327106 IRRCOSXJBPNMDU-PSASIEDQSA-N 219.288 1.742 0 40 BDAB CC(=O)Nc1nonc1NC1=CCCCC1 113905 NDSIXFZASLFLPR-UHFFFAOYSA-N 222.248 1.898 0 40 BDAB CCc1sc(C(=O)NCCC(=O)O)cc1C 37411862 YIJTVCMPJFEQAC-UHFFFAOYSA-N 241.312 1.823 0 40 BDAB CC(C)[C@@]1(c2ccccc2)NC(=O)NC1=O 1682870 QMVMUGBHMIUWDL-LBPRGKRZSA-N 218.256 1.377 0 40 BDAB CCCNC(=O)c1ccc2snnc2c1 4535444 VPDGEUJRACYZJC-UHFFFAOYSA-N 221.285 1.831 0 40 BDAB CSCc1cc(=O)n2cccc(C)c2n1 47895702 JRDKISFDGRTMFP-UHFFFAOYSA-N 220.297 1.866 0 40 BDAB Cc1nn2c(=O)cc(N)[nH]c2c1-c1ccccc1 6796223 SCMVJEZHEDRBSL-UHFFFAOYSA-N 240.266 1.580 0 40 BDAB NC[C@@H](c1c(F)cccc1F)N1CCOCC1 22214730 NUHFWVQMJUJGBF-NSHDSACASA-N 242.269 1.297 0 40 BDAB C[C@@H](NC(=O)NC[C@@H]1CCCO1)C(C)(C)C 72281332 HPWVOPUNCWKGCV-ZJUUUORDSA-N 228.336 1.899 0 40 BDAB O=c1[nH]ccn1-c1cccc(Br)c1 35269747 GSEFYTRZEWBZFT-UHFFFAOYSA-N 239.072 1.928 0 40 BDAB C[C@]1(O)Cc2[nH]nc(O)c2[C@@H](c2ccccc2)C1 35326973 UXNHNQWNKCHOIN-QMTHXVAHSA-N 244.294 1.944 0 40 BDAB Cc1cc(C)nc(N[C@H]2C[C@H]3CC[C@H]2O3)n1 108104738 DRHDKVSJSPYKNJ-OUAUKWLOSA-N 219.288 1.825 0 40 BDAB CC(=O)OC[C@@H]1[C@@H](COC(C)=O)[C@H]2C=C[C@H]1C2 100227930 VQMMDYWRKKLDAF-CYDGBPFRSA-N 238.283 1.551 0 40 BDAB NCc1ccccc1-c1nc(C(=O)O)cs1 11886311 UMQLCHBDRYQTSV-UHFFFAOYSA-N 234.280 1.967 0 40 BDAB CC(=O)OCC(=O)Nc1ccc(Cl)cc1F 3442083 OFUCMAPXQPOZFL-UHFFFAOYSA-N 245.637 1.981 0 40 BDAB CCNC(=O)c1nc(-c2ccccc2)no1 12918621 CHHLGPZWAULIAW-UHFFFAOYSA-N 217.228 1.486 0 40 BDAB O=C(O)c1cc2c(nc1Cl)CCOC2 82966701 XWNVQOCGMYZCKS-UHFFFAOYSA-N 213.620 1.506 0 40 BDAB Cc1c(C(=O)O)c(=O)oc2cc(F)ccc12 38339490 VGRKTBCYYSNKBO-UHFFFAOYSA-N 222.171 1.939 0 40 BDAB in-vitro Fc1ccc(N2CCCNCC2)cc1F 49660579 XULKFPPPSRQKJA-UHFFFAOYSA-N 212.243 1.765 0 40 BDAB in-vitro Cc1cccc(N2C[C@H](CN)OC2=O)c1 19669041 LXWOHVWKOWVRON-JTQLQIEISA-N 206.245 1.279 0 40 BDAB Cc1[nH]c(=O)c(N)cc1-c1ccccc1 5116086 JQQHYGNDMWUCGL-UHFFFAOYSA-N 200.241 1.933 0 40 BDAB CC(C)CN1CCN(C2CCNCC2)CC1 19688675 KSCYFEWQDWKYIK-UHFFFAOYSA-N 225.380 1.012 0 40 BDAB NCc1nccn1-c1cccc(Cl)c1 71510922 VZQJQNRGECDARB-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB C[C@H](NC(=O)Nc1cn[nH]c1)[C@H]1CCCO1 65417666 KYYMSFFGBGLZTI-IONNQARKSA-N 224.264 1.099 0 40 BDAB COc1ccc(CN2CC[C@H]2C(=O)O)cc1 6405400 RUHKUSSRDNLLTL-NSHDSACASA-N 221.256 1.354 0 40 BDAB in-vitro COc1ccccc1CN(C)[C@@H](C)C(N)=O 15296277 FADDOLNIEDYARH-VIFPVBQESA-N 222.288 1.001 0 40 BDAB COC(=O)[C@H]1O[C@]1(C)c1cccc(F)c1 84324156 ZOCDLVOHOQTAHI-MWLCHTKSSA-N 210.204 1.613 0 40 BDAB CC[C@@H](C)n1c(Cc2ccc(O)cc2)n[nH]c1=O 67643704 UBBIKLLOZICQBN-SECBINFHSA-N 247.298 1.839 0 40 BDAB O=C1Nc2ccccc2/C1=C\NC1CC1 16675885 FTUMSJUTVDMJOY-JXMROGBWSA-N 200.241 1.732 0 40 BDAB CCC1CCC(NC(=O)C(=O)NC(C)C)CC1 408708376 PQWMCWDUNAAGFZ-UHFFFAOYSA-N 240.347 1.596 0 40 BDAB CCCN1CCN(C[C@@H](N)[C@@H](C)CC)CC1 20073785 RBCWTVMIYMMQII-QWHCGFSZSA-N 227.396 1.387 0 40 BDAB C[C@@H](C(=O)O)N1CCN(c2ccccc2)CC1 8702726 PLCRBNUDHIGGBW-NSHDSACASA-N 234.299 1.282 0 40 BDAB Cc1nc(Cn2nnnc2C)sc1C 95965612 HIODKCZGICGLRE-UHFFFAOYSA-N 209.278 1.103 0 40 BDAB Cc1nc(CNC2(CCO)CCC2)cs1 75092938 CLUWEVWJZAQLBI-UHFFFAOYSA-N 226.345 1.846 0 40 BDAB CCCn1nc(C)cc1NC(=O)CCOC 32647832 YZFGAZGCHBAALC-UHFFFAOYSA-N 225.292 1.577 0 40 BDAB c1ccc2c(c1)OCC[C@@]21COCCN1 306145475 GMDYFBAEOYCHBL-GFCCVEGCSA-N 205.257 1.284 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2S(=O)(=O)O 1686357 LKTRVKICUSKZGA-NYNCVSEMSA-N 232.301 1.268 0 40 BDAB biogenic,in-vitro CCOCCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 71789827 NNCLXDFOVCATLM-AXFHLTTASA-N 210.273 1.778 0 40 BDAB CC1(C)OC[C@H]2C[C@@]21NC(=O)Nc1ccnnc1 529120346 RPQSDXLCFFSFEQ-PRHODGIISA-N 248.286 1.166 0 40 BDAB C[C@@H](NCC1CCNCC1)c1nccs1 70733413 XCTVDPVUAJGJNR-SECBINFHSA-N 225.361 1.793 0 40 BDAB Cc1cccc(NC[C@H]2COCCN2)c1 216592302 WHTGKLAAZQRAMK-LBPRGKRZSA-N 206.289 1.395 0 40 BDAB CCOc1cccc(C=O)c1OCC(=O)OC 36672354 BNTMTKIOXHIPKI-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB CCCC[C@@H]1C[C@H](OCCOC)CN1 217863970 VXEYEVIROCLAAV-MNOVXSKESA-N 201.310 1.570 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)N1CCC(O)CC1 32104408 YACLUTYAAILBRU-NSHDSACASA-N 249.310 1.437 0 40 BDAB Cc1c[nH]nc1[C@H]1CCCN1Cc1cnn(C)c1 72357314 LQJLNIANDVHJMO-GFCCVEGCSA-N 245.330 1.789 0 40 BDAB COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1N 218687061 QPSANWIUZNLNLW-RYUDHWBXSA-N 205.257 1.447 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CN)C(C)(C)C 38363852 PZCDWEOQKBSMMC-MRVPVSSYSA-N 216.325 1.885 0 40 BDAB COc1ccc(CNCc2nc(C)no2)cc1 37980774 PCQBQNSPWVXCBB-UHFFFAOYSA-N 233.271 1.676 0 40 BDAB CC(=O)Nc1ccc2nc(NN)sc2c1 72229624 DIHBSYNIEIWPQW-UHFFFAOYSA-N 222.273 1.540 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1C[C@H]1CO 218003320 SNHYVWOTMRVIBW-OIBJUYFYSA-N 246.715 1.495 0 40 BDAB COC(=O)[C@]1(C)C[C@H](C)C(OC)(OC)C1 217895575 LCHHFKPTCILQLP-WCBMZHEXSA-N 216.277 1.585 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1ccccc1F 11893246 OWZYAMCSBBKVTE-SECBINFHSA-N 223.247 1.167 0 40 BDAB COc1ccc(=O)n(CCc2ccc(C)cc2)n1 194694765 RWGPUXCYSOGMRA-UHFFFAOYSA-N 244.294 1.803 0 40 BDAB CC[C@@H](CO)NC(=O)N[C@@H]1CCC[C@@H](OC)C1 225439022 WZNAKGVANRYJSW-HBNTYKKESA-N 244.335 1.014 0 40 BDAB O=C([C@@H]1Cc2ccccc2N1)N1CCCC1 40457718 YYFQMRGPKLHPHS-LBPRGKRZSA-N 216.284 1.646 0 40 BDAB O=C1CCc2[nH]nc(C(F)(F)F)c2C1 43464197 AVBAYOAVSLNNSQ-UHFFFAOYSA-N 204.151 1.486 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)c1cc(Cl)c[nH]1 89938357 QEYZADZFQDCIJQ-MRVPVSSYSA-N 241.722 1.444 0 40 BDAB Nc1c(Br)sc2c1CCNC2 132944042 VVHFVWAOWJEUGR-UHFFFAOYSA-N 233.134 1.739 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1[C@H](O)C2 84310103 VFFQJOPVEDWZCN-IVZWLZJFSA-N 227.304 1.767 0 40 BDAB C[C@@H]1CCC[C@@H](CN2CCCS2(=O)=O)C1 96005604 ODTOUNRZIDJXKP-GHMZBOCLSA-N 231.361 1.848 0 40 BDAB CC(C)NC(=O)C[C@@H]1COC2(CCNCC2)C1 96221928 KMAXXTRQMQGFJZ-NSHDSACASA-N 240.347 1.060 0 40 BDAB Cc1nsc(C(=O)NCc2ccco2)n1 96098475 UNVHEJODXZIMOK-UHFFFAOYSA-N 223.257 1.370 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)C21OCCO1 143008012 FMRXYMYIRCZQJV-KCJUWKMLSA-N 210.273 1.755 0 40 BDAB COC(=O)C(=O)c1ccc(OC)cc1C 95729530 FKMNSJGEEJTESQ-UHFFFAOYSA-N 208.213 1.359 0 40 BDAB CN1C[C@H](C(=O)O)[C@@]2(Cc3ccccc3C2=O)C1 248083247 QPJACMHLISCDJD-BXUZGUMPSA-N 245.278 1.058 0 40 BDAB Cc1ccc(OCCN2CCOCC2)cn1 256054057 UTWNQXMOOSUCJR-UHFFFAOYSA-N 222.288 1.101 0 40 BDAB CCCC(=O)N1CCOC[C@@H]1c1nccc(C)n1 257216294 CTWPJYBPZPCKLR-LLVKDONJSA-N 249.314 1.485 0 40 BDAB O=C(c1ccco1)N1CCN2CCC[C@H]2C1 27932110 DFKAJRQXHHANAN-JTQLQIEISA-N 220.272 1.200 0 40 BDAB CN(C)Cc1ccc(NC(=O)/C=C/C(=O)O)cc1 37796293 RAYWRRZCXDOUQJ-BQYQJAHWSA-N 248.282 1.328 0 40 BDAB in-vitro CCSC[C@@H](C)N(C)Cc1nc(C)no1 72903012 CABPSBRVLIPION-MRVPVSSYSA-N 229.349 1.951 0 40 BDAB CC(C)[C@@H](C)NCc1nncn1C(C)C 90038400 DIHOJEPZWZYKSF-SNVBAGLBSA-N 210.325 1.993 0 40 BDAB C[C@]1(CNC(=O)OCc2ccccc2)CCNC1 306777865 OWNKNGRIRORWEV-AWEZNQCLSA-N 248.326 1.912 0 40 BDAB O=C(O)/C=C/c1cnn(-c2ccccc2)c1 4218467 KCURVTCIOHHDNT-VOTSOKGWSA-N 214.224 1.970 0 40 BDAB Cc1nnnn1C12CC3CC(CC(C3)C1)C2 5052707 UQVSTUMZYIFLBP-UHFFFAOYSA-N 218.304 1.907 0 40 BDAB COCn1ccnc1C(=O)c1ccco1 13207384 WVFYFZPCJFRZPY-UHFFFAOYSA-N 206.201 1.311 0 40 BDAB Cn1nccc1C(=O)N1CCc2ccccc2C1 13655894 YDEQCNUGLBJQIK-UHFFFAOYSA-N 241.294 1.619 0 40 BDAB CCOc1cc(CNN)ccc1OC(F)F 19392133 DNQVKGOIQFRGJG-UHFFFAOYSA-N 232.230 1.650 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1cccc(F)c1F 169193259 YURPIBIQEMVPNW-NOZJJQNGSA-N 241.281 1.868 0 40 BDAB CCCn1nccc1CNCCCOC 164827738 MXQGZTNHQQJGRV-UHFFFAOYSA-N 211.309 1.419 0 40 BDAB C[C@@]1(/C=C/c2ccccc2)NC(=O)NC1=O 1763091 AGKQFBXNWZXORY-GUOLPTJISA-N 216.240 1.298 0 40 BDAB CC(=O)CS(=O)(=O)c1cccc(Cl)c1 20223820 PKGFVJZZEZTPFO-UHFFFAOYSA-N 232.688 1.703 0 40 BDAB COC(=O)[C@@H](Br)CCCCl 59046174 HFRNWXMIMIPGQB-YFKPBYRVSA-N 229.501 1.942 0 40 BDAB CNC(=N)N(C)Cc1ccc(OC)cc1 52018779 BKXMGFXIENJKPD-UHFFFAOYSA-N 207.277 1.281 0 40 BDAB COc1cccc([C@@H](O)Cn2ccnc2)c1 41231079 ZNGYXSIGEPUIMZ-LBPRGKRZSA-N 218.256 1.625 0 40 BDAB N[C@H]1CCc2nc(-c3ccccc3)ncc2C1 20286076 DBOFAIZAMCFPNL-LBPRGKRZSA-N 225.295 1.960 0 40 BDAB in-vitro COC(=O)C12CCCC(C(=O)O)(CCC1)C2 136271 CAPRARXVEUNRES-UHFFFAOYSA-N 226.272 1.975 0 40 BDAB CCCN1C(=O)N[C@@]2(O)C(=O)c3ccccc3[C@H]12 506338 OGSCCHLAARGDSZ-GWCFXTLKSA-N 246.266 1.048 0 40 BDAB O=C(NCCNc1ncccn1)c1cccs1 32913531 OIUHMHQKZUROQA-UHFFFAOYSA-N 248.311 1.380 0 40 BDAB O=C(c1ccncc1)N1CC[C@@H](N2CCCC2)C1 41569203 NLZBLXAFXIFGDP-CYBMUJFWSA-N 245.326 1.392 0 40 BDAB CCC(CC)C(=O)OCCOCCOC 1570883 KRUIRVLMZBJCDG-UHFFFAOYSA-N 218.293 1.629 0 40 BDAB Cn1nccc1N1C(=O)c2ccccc2C1=O 116230 RVRRQJKKCBRZHG-UHFFFAOYSA-N 227.223 1.221 0 40 BDAB COC(=O)c1cc(-c2cccnc2)no1 266345 MFRGXLRFFUONRQ-UHFFFAOYSA-N 204.185 1.523 0 40 BDAB O=C(O)C[C@H]1CC(=O)Oc2ccccc21 406006 ZDPBLVCNDJAERM-ZETCQYMHSA-N 206.197 1.554 0 40 BDAB biogenic COc1ccccc1C(=O)N(CC(=O)O)C1CC1 37588387 BAPDLHVLZAHXLD-UHFFFAOYSA-N 249.266 1.384 0 40 BDAB CSc1cc(C(=O)O)nc(SC)n1 1683921 LFMIYGGCSDSQAL-UHFFFAOYSA-N 216.287 1.619 0 40 BDAB CCOC(=O)c1[nH]nc(C)c1C(=O)OCC 3848369 RDPHPZHMNLCKLG-UHFFFAOYSA-N 226.232 1.072 0 40 BDAB COP(=O)(OC)[C@]1(C)CCC(=O)O1 4705846 MGMPSSPJXWEASA-SSDOTTSWSA-N 208.150 1.526 0 40 BDAB NS(=O)(=O)Cc1cc(Cl)cc(Cl)c1 50349783 GIVCSPSKOPTGHB-UHFFFAOYSA-N 240.111 1.782 0 40 BDAB CCN(CCC(=O)O)C(=O)C[C@H]1CCCCO1 95031107 ZKZZUYOZCMQRDT-SNVBAGLBSA-N 243.303 1.269 0 40 BDAB COc1cccc(CNn2cn[nH]c2=S)c1 8494700 KJLHOTXAVJWKMJ-UHFFFAOYSA-N 236.300 1.693 0 40 BDAB O=C(O)c1c[nH]c(=S)n(-c2ccccc2)c1=O 20156265 LNYQZHYQHLGUIT-UHFFFAOYSA-N 248.263 1.593 0 40 BDAB CCN(c1ccnc(N)n1)C1CCCC1 87812269 MZGHXHLXMREDNA-UHFFFAOYSA-N 206.293 1.828 0 40 BDAB in-vitro COc1ccc(CCC(=O)N(C)C)cc1F 44891461 BYPWBNMYAILVAC-UHFFFAOYSA-N 225.263 1.855 0 40 BDAB C[C@@H]1C[C@H](N2CCc3sccc3C2)C(=O)O1 36395954 NVMXUEZSJOKUPV-SCZZXKLOSA-N 237.324 1.810 0 40 BDAB CCc1cccc(NC(=O)CCn2cncn2)c1 10816996 FQPCPMCFHAJIFN-UHFFFAOYSA-N 244.298 1.869 0 40 BDAB OCc1cnn(CCc2ccccc2)c1 54723985 VZYZGALHLBDJNN-UHFFFAOYSA-N 202.257 1.618 0 40 BDAB COc1ccccc1CN1CCC[C@@H](C(=O)O)C1 3749275 GXEMITCPKBFCCV-GFCCVEGCSA-N 249.310 1.992 0 40 BDAB O=C([C@@H]1CCCCN1)N1CCc2ccccc2C1 19409006 PRNKBGVHUOWBBO-AWEZNQCLSA-N 244.338 1.713 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)N 13566381 FNFYZMMJAMAITB-DTWKUNHWSA-N 204.273 1.311 0 40 BDAB O=C1N=c2cc(Cl)cc(Br)c2=N1 65337121 UYKXWFZVGDLZDS-UHFFFAOYSA-N 245.463 1.475 0 40 BDAB C[C@@H](NCc1cc[nH]n1)[C@@H](C)n1cccn1 69372506 PAJSRQVSEIWALS-NXEZZACHSA-N 219.292 1.346 0 40 BDAB COC[C@@H](C)NCc1ccc(C(=O)OC)cc1 19904765 YEJQTWHNKLYFDQ-SNVBAGLBSA-N 237.299 1.598 0 40 BDAB Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccc(O)cc1 72266702 WLCNIFNPFQXFKN-UHFFFAOYSA-N 245.234 1.754 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H]2CNC[C@@H]1C2 72267057 CSQBUSQTOWHXLW-BDAKNGLRSA-N 212.293 1.215 0 40 BDAB COC(=O)C1(NCc2ccccn2)CCC1 97373739 FSWCWEBTSTWWLS-UHFFFAOYSA-N 220.272 1.267 0 40 BDAB Cc1ccc(CNCC[S@@](C)=O)cc1 89633240 LSROWRYRWJRJPK-AWEZNQCLSA-N 211.330 1.463 0 40 BDAB COCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 69553901 RVCHQJQUXCVSBM-QMMMGPOBSA-N 247.291 1.391 0 40 BDAB COc1ccc(-c2c[nH]c(CN)n2)cc1 36870937 PFCDYFHUYFDMSC-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB Nc1cc(C(=O)O)c(Cl)c(N)c1Cl 62716040 OYDCBXHFKXPFJL-UHFFFAOYSA-N 221.043 1.856 0 40 BDAB CCO[C@H](CNC)c1ccc2c(c1)OCO2 62711541 AANTZPCKRQFTSQ-GFCCVEGCSA-N 223.272 1.712 0 40 BDAB COC(=O)Cc1cc(OC)ccc1C(C)=O 39119600 XLESVUHSMDUPFT-UHFFFAOYSA-N 222.240 1.613 0 40 BDAB C/C=C/C=C/C(=O)NCc1ccnc(OC)c1 36398073 MSUPKGLYIHAQIZ-VNKDHWASSA-N 232.283 1.839 0 40 BDAB COc1ccc([C@H]2OCCO[C@H]2C(=O)O)cc1 217700255 HRWRDZUJOSUYRA-GHMZBOCLSA-N 238.239 1.236 0 40 BDAB COC(=O)Cc1ccnc2ccccc12 33488416 NBBFYNAQGORAGR-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB NC(=O)c1coc(NC(=O)c2ccccc2)n1 70845654 UBJMIMLDAOWXCV-UHFFFAOYSA-N 231.211 1.026 0 40 BDAB C[C@@H](O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208847 WIQBFZSZAPIRSH-HRDYMLBCSA-N 233.283 1.715 0 40 BDAB c1ccc2c3c([nH]c2c1)[C@]1(CCCNC1)NCC3 34182486 PHAZVTAAYUDKTB-OAHLLOKOSA-N 241.338 1.892 0 40 BDAB COC(=O)[C@@]1(F)CCN(Cc2ccccc2)C1 78624144 UQMVXIDFYRQQIS-CYBMUJFWSA-N 237.274 1.774 0 40 BDAB c1cnc(Nc2cncc([C@H]3CCCN3)n2)nc1 72376505 SPXIQGZQOUCNGJ-SECBINFHSA-N 242.286 1.435 0 40 BDAB Cc1cc(N2CCC[C@H]2c2cnccn2)ncn1 72381861 PQAKEEXABYTENK-LBPRGKRZSA-N 241.298 1.917 0 40 BDAB Cc1ccc(S(=O)(=O)C(F)(F)F)cn1 34200528 MRKSMSBZYCMWCO-UHFFFAOYSA-N 225.191 1.684 0 40 BDAB C[C@H](c1nnc2n1CCCCC2)n1cc(N)cn1 35655650 UVUXAHFQLNZFFE-SECBINFHSA-N 246.318 1.393 0 40 BDAB Cc1cc([C@@H]2CCCN2C(=O)CO)ccn1 72381999 DVXZLPHCLLBYSY-NSHDSACASA-N 220.272 1.046 0 40 BDAB COc1ccc(Cl)cc1-n1nnnc1Cl 72226020 VEIOBSHJHITLAV-UHFFFAOYSA-N 245.069 1.978 0 40 BDAB CN(Cc1ccnc(N)c1)C[C@H](O)C(F)(F)F 193471312 WCDRWKOZSNQQOR-QMMMGPOBSA-N 249.236 1.019 0 40 BDAB CCC[C@H](C)Nc1ccc(N)cc1C(N)=O 41046175 XCWUGNUYMLTUCX-QMMMGPOBSA-N 221.304 1.968 0 40 BDAB O=C(NCC[C@@H](O)c1ccccc1)C1CC1 85436415 SNNZGGFZPPWZTB-GFCCVEGCSA-N 219.284 1.636 0 40 BDAB CN(C(=O)c1ccc(=O)n(C)c1)c1ccccc1 40538985 HYELQGXVAFRCHL-UHFFFAOYSA-N 242.278 1.662 0 40 BDAB CC(C)c1noc(-c2cccnc2N)n1 89261703 ZKAJURJQIMJTJP-UHFFFAOYSA-N 204.233 1.837 0 40 BDAB CNC(=O)c1cccc(C(=O)OCC(F)F)c1 96441855 HLYWRRNQPSFQFK-UHFFFAOYSA-N 243.209 1.468 0 40 BDAB CC(C)[C@H]1CN(C(=O)[C@H]2CCCO2)CCS1 98014034 MOVSMZIWFDDGFD-GHMZBOCLSA-N 243.372 1.765 0 40 BDAB C[C@@H]1c2ncc(COCC3CC3)n2CCN1C 96109756 ZGMUUIOYDUNMDN-SNVBAGLBSA-N 235.331 1.816 0 40 BDAB Cc1ccc2c(c1)[C@H](NC(=O)CO)[C@@H](C)C2 96004220 PSGVMCRROWZKJA-TVQRCGJNSA-N 219.284 1.337 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2ccccn2)n1 95534729 MVFSPIWPBBXOEI-SECBINFHSA-N 217.276 1.523 0 40 BDAB Cc1ccc(N2CCN(C[C@H](C)N)CC2)cc1 96523935 JDQBYYZQJANTHC-ZDUSSCGKSA-N 233.359 1.464 0 40 BDAB COC(=O)c1cc(-c2ccccc2O)[nH]n1 238387432 WVVNKMBYMXIOOP-UHFFFAOYSA-N 218.212 1.569 0 40 BDAB C[C@@H](N)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238853385 JOEKPRNHOMRKCO-RGOKHQFPSA-N 226.320 1.589 0 40 BDAB CN[C@@H]1CCc2c1cnn2C1CCOCC1 95098089 YZBYINKFFJAPIC-LLVKDONJSA-N 221.304 1.441 0 40 BDAB CC(C)[C@@H]1CN(C(=O)[C@@H]2CCCO2)CCO1 95465948 ZTAHEAGXRLMMGI-QWRGUYRKSA-N 227.304 1.049 0 40 BDAB CC(C)(O)CN1CCN(c2ccccc2)CC1 32089894 DNYVHSKQNIPIGZ-UHFFFAOYSA-N 234.343 1.580 0 40 BDAB CCCc1c(C=O)c(C)c(C(=O)OCC)n1N 1772769058 PVMUVIJDRSOXDI-UHFFFAOYSA-N 238.287 1.452 0 40 BDAB Cc1cccc(NC(=O)N2CCC[C@@H]2CO)n1 97109193 UGYVBWKMNNTKCH-SNVBAGLBSA-N 235.287 1.379 0 40 BDAB COCC(=O)N1CCCC[C@@H]1c1[nH]ncc1C 205695124 GRIAESIBPSVKLK-SNVBAGLBSA-N 237.303 1.418 0 40 BDAB O=C(O)Cc1cc(C(F)(F)F)ccn1 35569942 BVLVCJRDGKYAOK-UHFFFAOYSA-N 205.135 1.728 0 40 BDAB in-vitro Nc1cc(=O)[nH]c(=S)n1Cc1ccco1 12374916 BCFFDFRKPXYIEA-UHFFFAOYSA-N 223.257 1.129 0 40 BDAB O=C1NC(=O)/C(=C/c2ccccc2F)N1 12410468 XFXSDLABCZVLRU-YVMONPNESA-N 206.176 1.006 0 40 BDAB CCc1ccc(CC(=O)NCCOC)cc1 158041660 ACJJXKRXJFGVEF-UHFFFAOYSA-N 221.300 1.554 0 40 BDAB COC(=O)NCC1(OC)Cc2ccccc2C1 225718130 VNPGIFQUYMWANC-UHFFFAOYSA-N 235.283 1.526 0 40 BDAB C[C@@H](Sc1ncn(-c2ccccc2)n1)C(N)=O 11476336 YGJWSLPJGKOXOH-MRVPVSSYSA-N 248.311 1.233 0 40 BDAB O=C(O)c1cc2cc3c(cc2nn1)OCCCO3 14201702 YGKPRRBUMPYMQQ-UHFFFAOYSA-N 246.222 1.489 0 40 BDAB COc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)O)C2)cc1 263361083 YLGJNPNAVGNDOO-AOOOYVTPSA-N 249.266 1.288 0 40 BDAB CC(C)=CC(=O)NCC(=O)NCc1ccccc1 40090953 CGBVKUYRMYYTKP-UHFFFAOYSA-N 246.310 1.385 0 40 BDAB Cc1cc(NC(=O)c2ccoc2)n(C)n1 40030732 FNYLCDKIXXDRAJ-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB COc1ncccc1CNC(=O)[C@H]1C[C@H]1C 30307545 PXYPYRDXLXBYJE-SCZZXKLOSA-N 220.272 1.362 0 40 BDAB O=C(c1cnsn1)N1CCc2ccccc21 40554560 YYQUOXZIORCPMK-UHFFFAOYSA-N 231.280 1.741 0 40 BDAB COc1c(C)cnc(CNC(=O)NC2CC2)c1C 51234378 DFAKXHQGWDCBCI-UHFFFAOYSA-N 249.314 1.669 0 40 BDAB O=C(O)c1cc(-c2ccco2)nc2ccnn12 20605058 HZEZJZUERGODAR-UHFFFAOYSA-N 229.195 1.688 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)c1ccco1 32611249 VGZUDDCNWMVUNZ-UHFFFAOYSA-N 233.271 1.560 0 40 BDAB Nc1cc(S(=O)(=O)C(F)F)ccc1Cl 344704 DQPFTMXCLSJVFH-UHFFFAOYSA-N 241.646 1.919 0 40 BDAB CC(=O)[C@@H]1O[C@H]2C=C3C=CCCC3=C[C@H]2O1 345584 HSIWLWPKDLHUSM-YNEHKIRRSA-N 218.252 1.902 0 40 BDAB CCOC(=O)COc1ccc2nsnc2c1 495665 ARPTWHNULXIGDP-UHFFFAOYSA-N 238.268 1.633 0 40 BDAB CN1CC=C(c2ccccc2)[C@@H](CO)C1 525622 XEKJYZSYCTXLJX-GFCCVEGCSA-N 203.285 1.624 0 40 BDAB biogenic Cc1nnc(NC(=O)CCCC(=O)O)s1 297379 XNNFCSWDIJEHEE-UHFFFAOYSA-N 229.261 1.040 0 40 BDAB O=C(O)C[C@H]1CCCC[C@@H]1CC(=O)O 398906 VWLPAWSXKLKROQ-HTQZYQBOSA-N 200.234 1.742 0 40 BDAB biogenic Cc1ccc(C)c(C(=O)N2CCN(C=O)CC2)c1 514819 UVUFTQQVGPYEHW-UHFFFAOYSA-N 246.310 1.218 0 40 BDAB C[C@@H](NC(=O)Cc1ccc2c(c1)CCC2)C(=O)O 37410235 UPQBDPRMHCKPHK-SECBINFHSA-N 247.294 1.307 0 40 BDAB Cc1cccc(OCC(=O)N2CCOCC2)c1 3013982 DYLKXJZGHFGVKO-UHFFFAOYSA-N 235.283 1.233 0 40 BDAB COC(=O)COc1ccc([C@H](C)N)cc1 37697461 YRHYQTTZYXWRGB-QMMMGPOBSA-N 209.245 1.258 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)c(=O)[nH]1 104152465 CVJGBOQOFHEHQN-GHMZBOCLSA-N 246.310 1.411 0 40 BDAB COCCNC(=O)c1ccccc1Cl 3093792 LKWKFKGDXHVCEX-UHFFFAOYSA-N 213.664 1.716 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)C2CCC2)C1 35153189 LTNYBIBPUODHGY-LLVKDONJSA-N 239.315 1.588 0 40 BDAB COC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C 35163358 HFRFHRYSHSJEJD-JTQLQIEISA-N 236.271 1.009 0 40 BDAB CNC(=O)NCc1cc(-c2ccccc2)no1 44970593 MHURUKJPVPXYIA-UHFFFAOYSA-N 231.255 1.771 0 40 BDAB O=C(Cn1ccnc1)Nc1ccccc1 10809301 SZNSAAFNQBTXMB-UHFFFAOYSA-N 201.229 1.522 0 40 BDAB CC1CCN(c2ccc(CO)cc2N)CC1 58825361 HJSQIQBSYVDUMX-UHFFFAOYSA-N 220.316 1.997 0 40 BDAB Cc1ccc(CNC(=O)c2cnccn2)s1 48342593 IPNIVMYVQSJMET-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB COc1ccc([C@@H](O)C2CCNCC2)cc1 11630787 KYZUXLVPWDQQOE-CYBMUJFWSA-N 221.300 1.728 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC(C(N)=S)C1 2546149 FJUQCZRXSJGXAS-UHFFFAOYSA-N 216.306 1.139 0 40 BDAB O=C(NCCCn1cccn1)c1cccc(F)c1 27928524 QYLWYVIIGOMTBM-UHFFFAOYSA-N 247.273 1.842 0 40 BDAB CCNS(=O)(=O)c1ccc(F)cc1C 37022809 NLTVDBIZJUWGFD-UHFFFAOYSA-N 217.265 1.432 0 40 BDAB CC(C)(C)CC(=O)Nc1cnn(CC(=O)O)c1 38029633 KVBUAVBNICMFJA-UHFFFAOYSA-N 239.275 1.342 0 40 BDAB in-vitro COc1ccc(COCCNC(C)=O)cc1 93003358 OSPQLUYYYCTRDN-UHFFFAOYSA-N 223.272 1.348 0 40 BDAB COC(=O)c1cccc(NC(=O)CC(C)=O)c1 19408856 FTPPKVDTLLENPS-UHFFFAOYSA-N 235.239 1.391 0 40 BDAB in-vitro O=C(O)C[C@]1(C(=O)O)CC(F)(F)C1(F)F 3886849 YPKRJRDYSVNZCP-RXMQYKEDSA-N 230.113 1.206 0 40 BDAB in-vitro Cc1ccc(NC(=S)Nn2cnnc2)cc1 13545859 LNZOLSDQZPSDRN-UHFFFAOYSA-N 233.300 1.527 0 40 BDAB COc1ccsc1C(=O)NCC(OC)OC 4109906 SHKUSMYEACSBAI-UHFFFAOYSA-N 245.300 1.105 0 40 BDAB CN(C)CCNC(=O)c1ccc(N)cc1Cl 20220867 MDPZQLSUARJSFC-UHFFFAOYSA-N 241.722 1.214 0 40 BDAB Sc1nnc(NC[C@@H]2CCCO2)s1 14249506 WIFSGOAHPPGXIL-YFKPBYRVSA-N 217.319 1.418 0 40 BDAB in-vitro CN(C)C(=O)c1ccc(NC[C@H]2CCCO2)nc1 83476715 XZNFSQJJQWIVQC-LLVKDONJSA-N 249.314 1.374 0 40 BDAB c1cncc(OC[C@@H]2CNCc3cncn3C2)c1 306124465 BQNIHKBWZGVAEJ-LLVKDONJSA-N 244.298 1.077 0 40 BDAB CCOCCCNc1cc(C(=O)O)ccn1 19845247 OBEHQQCQRXKIAX-UHFFFAOYSA-N 224.260 1.618 0 40 BDAB COC1CCN(C(=O)NCC2CC2)CC1 69455577 WCMIDDIKVJWNCW-UHFFFAOYSA-N 212.293 1.217 0 40 BDAB O[C@@]1(C(F)(F)F)CCN(CC2CCC2)C1 97012417 FQCKHNRPKQYVQC-VIFPVBQESA-N 223.238 1.786 0 40 BDAB CN(CCOc1ccccc1)c1cnccn1 95948269 RNUAYIYSSLVNLK-UHFFFAOYSA-N 229.283 1.992 0 40 BDAB CC(C)(C)OC(=O)n1cnc(CCN)c1 65734925 PLBPXSOWZJBJAF-UHFFFAOYSA-N 211.265 1.168 0 40 BDAB in-vitro NCc1cccc(OCC(=O)N2CCCC2)c1 21953603 YLVXZZYTFRDQHX-UHFFFAOYSA-N 234.299 1.147 0 40 BDAB NCCN1CCC[C@H]1CCCn1cccn1 22763155 VKLFHQOQSBLRNB-LBPRGKRZSA-N 222.336 1.086 0 40 BDAB NC[C@H]1CC(c2cccc(Cl)c2)=NO1 69978432 GFUSKDVOLQNUOY-SECBINFHSA-N 210.664 1.792 0 40 BDAB CCc1noc([C@@H](C)N2CCO[C@H](C)C2)n1 42652050 CRSUBHZPSSOGFB-RKDXNWHRSA-N 225.292 1.414 0 40 BDAB Cc1cc(OC[C@@H]2CCCN2)nc(C)n1 51865776 XXOJWHFBWUMHSG-JTQLQIEISA-N 207.277 1.224 0 40 BDAB O=S(=O)(CC[C@H]1CCCO1)C[C@@H]1CCCO1 188827657 GGULAGDILAWPSW-MNOVXSKESA-N 248.344 1.149 0 40 BDAB O=C(O)c1c(C(F)F)nc2n1CCCC2 536955973 VUZWQGLSALVGPX-UHFFFAOYSA-N 216.187 1.855 0 40 BDAB in-vitro Cc1ccc2ncn(CN3CCOCC3)c2c1 73634229 HTJXIXAGFAVNLC-UHFFFAOYSA-N 231.299 1.634 0 40 BDAB Cc1ccc(F)c(C[C@@H](N)C(=O)O)c1F 39712898 IIGDCGWXCMGHPG-MRVPVSSYSA-N 215.199 1.228 0 40 BDAB COc1ccc(Cl)cc1CNCCN 38051613 SAZPPDSFAKIGSK-UHFFFAOYSA-N 214.696 1.397 0 40 BDAB COc1cnc(N2C[C@H]3CCC[C@H]3C2)nc1 1889059907 MBLIUZFBRDXSLP-AOOOYVTPSA-N 219.288 1.722 0 40 BDAB CCOC(=O)C(=O)c1ccc(OC(C)=O)cc1 34586769 YLQROMILHQCUBD-UHFFFAOYSA-N 236.223 1.358 0 40 BDAB CC(=O)SCC(CSC(C)=O)C(=O)O 39407755 JHFBRMLJWPWYEX-UHFFFAOYSA-N 236.314 1.247 0 40 BDAB COc1ccc(S(=O)(=O)O)cc1Cl 33748314 ZHGMKNONEQMBRL-UHFFFAOYSA-N 222.649 1.595 0 40 BDAB in-vitro Brc1cccnc1[C@H]1CO1 217529308 LCSHWKCTFAMDAL-ZCFIWIBFSA-N 200.035 1.915 0 40 BDAB CC(C)N(Cc1ccccc1F)C(=O)[C@H](C)N 79420557 ZJTTZUWRNWUGAI-JTQLQIEISA-N 238.306 1.910 0 40 BDAB C[C@@H]1C[C@H](c2cccc(F)c2)N(CC(N)=O)C1 75843346 HXBIWYGEQCCBAI-BXKDBHETSA-N 236.290 1.694 0 40 BDAB Cc1noc(C2CN(Cc3ccoc3)C2)n1 49482546 KHPRHJIBAPLQIN-UHFFFAOYSA-N 219.244 1.570 0 40 BDAB COC(=O)c1ccc(C(=O)c2ccn(C)n2)o1 85392421 TUDPUCBPOLNHKF-UHFFFAOYSA-N 234.211 1.031 0 40 BDAB O=C(O)c1cccc(NCCC2(CO)CC2)n1 263364253 VMDLNESBVBOJOW-UHFFFAOYSA-N 236.271 1.354 0 40 BDAB CCn1cc(OC(=O)c2scnc2C)cn1 191989104 AUKYREKSHTVZBO-UHFFFAOYSA-N 237.284 1.887 0 40 BDAB CN(C)c1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1 82341974 VXBIATRBBVEIDS-RYUDHWBXSA-N 234.299 1.140 0 40 BDAB NC(=O)c1cc(Cl)c(C(N)=O)c(Cl)c1 45919873 QUSPQGHPDSQCNR-UHFFFAOYSA-N 233.054 1.191 0 40 BDAB CCn1cc(N)c(C(=O)N2CCCCCC2)n1 87874686 HITVBJHIVSCTSJ-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB Cc1cnc(N2CCC(C(=O)O)CC2)nc1 63048172 HTLSAHRCNMORGU-UHFFFAOYSA-N 221.260 1.086 0 40 BDAB C[C@@H]1C[C@@H](S[C@H](C)[C@@H](C)O)C(=O)O1 195531035 MOEAFLAZZGOFBL-WCTZXXKLSA-N 204.291 1.193 0 40 BDAB CN(Cc1ncc[nH]1)c1ncccc1F 335717924 HLXLAELZSFGBPM-UHFFFAOYSA-N 206.224 1.580 0 40 BDAB O=C(O)/C=C\C(=O)c1cc(F)cc(F)c1 95727043 BOKQZDAAALHOTO-UPHRSURJSA-N 212.151 1.788 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccccn3)CC[C@@H]2O1 96045906 MTFFSVOPMZNKRB-GVXVVHGQSA-N 246.310 1.721 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC(=O)NC2 95742825 FZDUEORZXQGBEC-BDAKNGLRSA-N 240.303 1.274 0 40 BDAB O=c1[nH]nc(C2CCNCC2)n1-c1ccccc1 96517324 MPUUVRSPOUUDBL-UHFFFAOYSA-N 244.298 1.028 0 40 BDAB c1ccc2c(c1)OCCN2Cc1cc[nH]n1 97379082 MBMOIBFTRCKEBT-UHFFFAOYSA-N 215.256 1.809 0 40 BDAB Cc1ccc(OCc2cc(=O)[nH]c(CO)n2)cc1 95094000 OFZUORYGPHUOID-UHFFFAOYSA-N 246.266 1.150 0 40 BDAB c1c(C2CC2)nc(C2CC2)nc1N1CCNCC1 96516924 ULLGTRXHLVLOQJ-UHFFFAOYSA-N 244.342 1.641 0 40 BDAB OCc1noc2c1CN(Cc1ccccn1)CC2 96085074 TUWKOEAMRNYFNG-UHFFFAOYSA-N 245.282 1.120 0 40 BDAB CC(=O)N(C(C)C)[C@H]1CC[C@H](NCCO)CC1 242390148 AASKZLBOPMBDTO-JOCQHMNTSA-N 242.363 1.136 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@H]1c1ccccc1F 256054380 WATCUMHQUXYMLA-QWRGUYRKSA-N 220.247 1.199 0 40 BDAB COc1ccc(C)cc1N(C)[C@H](C)C(=O)O 260130171 QAOSRBIEJBUJJK-SECBINFHSA-N 223.272 1.913 0 40 BDAB c1cc(CNc2ccn3nccc3n2)ccn1 135343013 OFCSDBADSYZYGJ-UHFFFAOYSA-N 225.255 1.736 0 40 BDAB CCCC(=O)N1Cc2cccn2C[C@@H](OC)C1 575405958 VVVSGROZUDYIJH-GFCCVEGCSA-N 236.315 1.645 0 40 BDAB c1c[nH]c(-c2cnc([C@H]3CCCN3)cn2)n1 585178859 SZHWJGFEWVCLAY-MRVPVSSYSA-N 215.260 1.291 0 40 BDAB COCC(=O)N[C@@H](C)CCc1ccccc1 48089164 UXTNQJMYLKRYBK-NSHDSACASA-N 221.300 1.770 0 40 BDAB Cc1cc(C(=O)NCc2ccccn2)[nH]n1 48608562 IMJJJUHVEUEXAO-UHFFFAOYSA-N 216.244 1.043 0 40 BDAB Cc1cn(-c2ccccc2)nc1C(=O)O 95883636 LHRKEPMAEXHVOS-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro CCc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 89284858 YDFAQGYGIOEMKV-AWEZNQCLSA-N 246.354 1.946 0 40 BDAB Cc1cccc(C(=O)NC[C@H]2CCCO2)c1O 12973859 UVHNQOBBXLMOQF-SNVBAGLBSA-N 235.283 1.609 0 40 BDAB N=C1O[C@@H]2CSC[C@@H]2N1C(=O)c1ccco1 13568390 SLPWGOGGROBKKO-POYBYMJQSA-N 238.268 1.171 0 40 BDAB O=C1OC(c2ccccc2)=N/C1=C/c1cn[nH]n1 16921240 IBQHPMALSCWWBN-UXBLZVDNSA-N 240.222 1.149 0 40 BDAB COc1cc(CO)c(OC)cc1Br 21951218 FBDDSLYEUYOKFL-UHFFFAOYSA-N 247.088 1.959 0 40 BDAB Cc1oc(C)c(C(=O)NCC(=O)N(C)C)c1C 8402618 RWQQIIVBFJXDRV-UHFFFAOYSA-N 238.287 1.023 0 40 BDAB c1cc([C@H]2CCCN(Cc3cc[nH]n3)C2)ncn1 257326437 WXFIBTLLQMVWJB-NSHDSACASA-N 243.314 1.579 0 40 BDAB CCOc1cc(C=O)ccc1N1CCOCC1 8702381 RJBLQAJGTCNPQX-UHFFFAOYSA-N 235.283 1.734 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@H]1N=O 100782220 LVJPTEOXAACFFI-VIFPVBQESA-N 203.201 1.544 0 40 BDAB CC(=O)NCCc1cn2ccccc2n1 21141330 YUJGTEPRCOUDJB-UHFFFAOYSA-N 203.245 1.013 0 40 BDAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O 32626735 KSKGZHWNQKLAJL-ZETCQYMHSA-N 233.223 1.064 0 40 BDAB in-vitro Cc1c(C(=O)NCCc2ccccn2)cnn1C 32657428 LNRQRESOZUESQW-UHFFFAOYSA-N 244.298 1.096 0 40 BDAB Cc1ccccc1CC(=O)N1CCC[C@@H](N)C1 41028490 XUSQDFKMEDVYBV-CYBMUJFWSA-N 232.327 1.487 0 40 BDAB Cc1occc1C(=O)N[C@H](C(=O)O)C(C)C 21953836 TWCNEXOCYFSOPK-VIFPVBQESA-N 225.244 1.427 0 40 BDAB O=C(CCc1ccccc1)NC1=NCCS1 730641 BBOYQILPBYLAPL-UHFFFAOYSA-N 234.324 1.838 0 40 BDAB CN1CCC(CNC=O)(c2ccccc2)CC1 1593287 COFZJOJXYKQQLN-UHFFFAOYSA-N 232.327 1.396 0 40 BDAB CC(C)c1nnc(CN(C)C[C@@H](O)C2CC2)o1 79767943 LMQSYBNIMUNYQT-SNVBAGLBSA-N 239.319 1.396 0 40 BDAB Cc1cc(C)c(C[C@H](N)C(=O)O)cc1C 3679909 HWBNGCUVGLKXNP-NSHDSACASA-N 207.273 1.566 0 40 BDAB Cc1cccc(CCC(=O)N2CCNC[C@H]2C)c1 54369380 UJQHTOQJCZOFEK-CYBMUJFWSA-N 246.354 1.748 0 40 BDAB COc1ccc2c(NC(C)=O)c(C(=O)O)[nH]c2c1 6857023 WZGUJDWJNWPPBH-UHFFFAOYSA-N 248.238 1.833 0 40 BDAB CCOC(=O)CN(C=O)c1ccccc1 34291039 DKQPASMMIHXYBL-UHFFFAOYSA-N 207.229 1.213 0 40 BDAB C[C@@H](C(=O)c1cccc(Cl)c1)S(C)(=O)=O 54929904 XMAGQLNYPZXPCW-ZETCQYMHSA-N 246.715 1.956 0 40 BDAB O=C(O)CNc1ncnc2sccc12 57218776 ZRJOJSHEERKTDB-UHFFFAOYSA-N 209.230 1.188 0 40 BDAB O=C1NCCCC[C@@H]1Sc1cccc[n+]1[O-] 95347491 HHPXOSHLHIHWEI-VIFPVBQESA-N 238.312 1.081 0 40 BDAB COC(=O)[C@H]1CCNc2cc(N)ccc21 104847866 DJQAYQMYCKPYDG-VIFPVBQESA-N 206.245 1.341 0 40 BDAB CS(=O)(=O)C[C@@H](O)c1cccc(Cl)c1 52788734 RTMROQWNQPZTMD-SECBINFHSA-N 234.704 1.418 0 40 BDAB CCCCCNC(=O)c1cnn2ccc(C)nc12 57975116 RKCGRFXTXUCNNK-UHFFFAOYSA-N 246.314 1.958 0 40 BDAB CCNC(=O)C1=NN(c2ccccc2)C(=O)CC1 10030112 HLDDNWFGDRSFEE-UHFFFAOYSA-N 245.282 1.306 0 40 BDAB Cc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3C2)no1 101265725 VUIUWTHYORELHD-HZQMYPQZSA-N 246.266 1.519 0 40 BDAB C[C@@H](O)[C@H](O)Cc1c[nH]c2ccccc12 28538012 KNDNRTRSADQJMP-PRHODGIISA-N 205.257 1.452 0 40 BDAB C[C@H](N)C(=O)NCc1ccc(Cl)c(Cl)c1 57536002 LVWBOZRNIFQQNA-LURJTMIESA-N 247.125 1.957 0 40 BDAB Cc1nn(C)c(C)c1-c1nccc(N)n1 50867325 WUVOZRQKGBIVTO-UHFFFAOYSA-N 203.249 1.076 0 40 BDAB COc1ccccc1[C@@H](N)c1noc(C)n1 36762204 IHRMLUPHMMGILL-SNVBAGLBSA-N 219.244 1.435 0 40 BDAB in-vitro CCN1CCN(C[C@H](N)Cc2ccccc2)CC1 20073826 SJOMSWXJOFMPEU-OAHLLOKOSA-N 247.386 1.194 0 40 BDAB c1cncc(-c2n[nH]c3c2[C@H]2CC[C@H](C3)N2)c1 110751317 MNDDWZHBPFTCEY-NXEZZACHSA-N 226.283 1.821 0 40 BDAB O=C(O)CCCNC(=O)c1ccc(F)cc1 11891862 KUORYIVIRXDREX-UHFFFAOYSA-N 225.219 1.420 0 40 BDAB in-vitro CC(C)CC1=NN2CCS(=O)(=O)N=C2S1 13060525 LVUYBGJLBJIVCF-UHFFFAOYSA-N 247.345 1.094 0 40 BDAB CCOC(=O)CNC(=O)N[C@H]1CCCC[C@@H]1C 13328433 DVJFCXUPURPXLC-UWVGGRQHSA-N 242.319 1.427 0 40 BDAB NC(=S)Nc1nc2ccccc2s1 13685309 JCPDRSRFHBJDLV-UHFFFAOYSA-N 209.299 1.952 0 40 BDAB Cc1cccn(CC(=O)N2CCCC[C@@H]2C)c1=O 49751742 UZNCBEKWNGEGIQ-LBPRGKRZSA-N 248.326 1.558 0 40 BDAB CC(C)CNS(=O)(=O)N1CCC[C@@H](C)C1 65493694 CVRSEMRCZNPUAX-SNVBAGLBSA-N 234.365 1.209 0 40 BDAB O=C(O)c1ccc(C(=O)NCc2ccon2)cc1 96476291 LPWAUXMRBXPLHH-UHFFFAOYSA-N 246.222 1.303 0 40 BDAB Nc1ccnn1-c1ccc(Br)cn1 83739777 RFLCRUKFXZAVOE-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB in-vitro CC(=O)Nc1ccc(CNC[C@@H]2CCCO2)cc1 19963430 ADPDTVZIQBQOJL-AWEZNQCLSA-N 248.326 1.914 0 40 BDAB CNC(=O)c1ccc(-n2nc(C)cc2C)cc1 8491389 JHDAQYMKAWGVRY-UHFFFAOYSA-N 229.283 1.849 0 40 BDAB CN(C)Cc1cc(N)n(Cc2ccccc2)n1 26512167 XNDFKJTUIAFBEQ-UHFFFAOYSA-N 230.315 1.575 0 40 BDAB O=C(CCl)NCc1ccc2nc[nH]c2c1 82281388 JOVGQLFEZRGZNN-UHFFFAOYSA-N 223.663 1.418 0 40 BDAB Cc1cccc(CCNC(=O)[C@H]2COCCO2)c1 72056051 VFJRTMXJHBSWIJ-CYBMUJFWSA-N 249.310 1.069 0 40 BDAB CS(=O)(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1 98009540 BALGBIZLGPEVGV-ZJUUUORDSA-N 245.731 1.745 0 40 BDAB CC[C@H]1Oc2cc([C@@H](C)N)ccc2NC1=O 74942060 VRQXDMHDNLLYPY-GMSGAONNSA-N 220.272 1.816 0 40 BDAB in-vitro CC(=O)N1CCN[C@H](Cc2ccccc2)C1 62608767 ZHUDHDBBTAHJBN-CYBMUJFWSA-N 218.300 1.049 0 40 BDAB O=CN1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F 408751332 DXCCLCQIWTVMDM-XPUUQOCRSA-N 236.193 1.256 0 40 BDAB C[C@@H](Oc1cccc(N)c1)C(=O)NC(C)(C)C 20388521 XSJKZZIGECRTOV-SECBINFHSA-N 236.315 1.951 0 40 BDAB CCOc1ccc2c(c1)C[C@H](C(=O)O)O2 62714204 GZGOMVFPTNUIOJ-SNVBAGLBSA-N 208.213 1.473 0 40 BDAB Cc1cnn([C@@H](CC(=O)O)C(F)(F)F)c1 62757840 FDDUUDWSFDAACS-LURJTMIESA-N 222.166 1.770 0 40 BDAB CC(=O)OCC(=O)c1cccc(F)c1F 308782446 TVPIEVDSQNMZBS-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB CCN(CCN)Cc1ccc(OC)cc1 39318902 NGEVOIHRMKJPNZ-UHFFFAOYSA-N 208.305 1.476 0 40 BDAB CN(C(=O)c1cncc(F)c1)c1nccs1 532091992 KCHHTUDIHJZTCJ-UHFFFAOYSA-N 237.259 1.954 0 40 BDAB COC(=O)[C@H](C)CNCc1ccc(F)cc1 35133327 IXUJTWWDAFOYJS-SECBINFHSA-N 225.263 1.724 0 40 BDAB COCC(=O)N1CCCC[C@H]1c1ccnc(C)n1 72379993 SANUHXBCWUPKMD-LBPRGKRZSA-N 249.314 1.485 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(F)cc1 218538624 NKBPKNOHJPXKNO-GARJFASQSA-N 243.303 1.054 0 40 BDAB CNCc1nc(-c2ccc(F)cc2)no1 35121735 AQNMPJBTGOAXEC-UHFFFAOYSA-N 207.208 1.595 0 40 BDAB CO[C@@H](CNC(=O)[C@H]1CCCO1)c1ccccc1 42749846 NPIQCVDAFULORW-OLZOCXBDSA-N 249.310 1.669 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1cccc(F)c1 185407767 XDRLSIJOVOKWQF-MRVPVSSYSA-N 240.230 1.934 0 40 BDAB C=CC(=O)Nc1ccc2c(c1)NC(=O)CS2 37007963 SDDDWCZLBXWBFE-UHFFFAOYSA-N 234.280 1.855 0 40 BDAB CCCn1cc(NCc2cnn(C)c2)cn1 124869685 ZYPYMSWHDATWKF-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB Cc1[nH]c(=O)ccc1CNC(=O)OC(C)(C)C 72224797 UJESFCIOGFMOQU-UHFFFAOYSA-N 238.287 1.708 0 40 BDAB Cc1cc(NCCO)nc(-c2cccc(F)c2)n1 225325785 YKNAXQHZDSOHQX-UHFFFAOYSA-N 247.273 1.995 0 40 BDAB NCCC(=O)N1CCCC[C@H]1c1cccnc1 83931635 AIZDMGFKLGDLSK-LBPRGKRZSA-N 233.315 1.484 0 40 BDAB biogenic O=C([C@@H]1COCCO1)N1CC[C@@H]2CCCC[C@@H]21 89818720 MLPBJYIVPMYDJV-SRVKXCTJSA-N 239.315 1.193 0 40 BDAB NC1CCN(Cc2cn3cc(F)ccc3n2)CC1 82694490 ISTGIMNRWJIWTJ-UHFFFAOYSA-N 248.305 1.397 0 40 BDAB CC1(C)CC(=O)[C@H]2C(c3ccncc3)=NN[C@@H]2C1 228925093 UOSFSCRYGFPHMX-PWSUYJOCSA-N 243.310 1.763 0 40 BDAB CC(C)(C)[S@](=O)C(F)(F)C(=O)O 88099762 SABOGLYPLQJTHV-GFCCVEGCSA-N 200.206 1.211 0 40 BDAB COc1ccc2nc(N(C)N)ccc2c1 199546908 JKAJAJHFACJHQV-UHFFFAOYSA-N 203.245 1.553 0 40 BDAB CCS(=O)(=O)CC1(C(=O)O)CCCC1 96532081 BQKSWVSLPHESHA-UHFFFAOYSA-N 220.290 1.066 0 40 BDAB CCCOc1c(C(=O)O)cnn1C(C)C 95096615 HWIDIQYYDSAAND-UHFFFAOYSA-N 212.249 1.951 0 40 BDAB CCCn1ncc(Cl)c1C(=O)OC 233406091 ANPNHCHVXQIULW-UHFFFAOYSA-N 202.641 1.733 0 40 BDAB CN[C@H](C)Cc1cc(O)c2c(c1)OCO2 238324921 JZNYYUIEDIOJRD-SSDOTTSWSA-N 209.245 1.271 0 40 BDAB CC[C@@H]([C@@H](N)c1cccc(C)c1)S(C)(=O)=O 96524909 BSYYRMRFPLMYFN-RYUDHWBXSA-N 241.356 1.818 0 40 BDAB CCn1c(O)nc(Cl)c(Cl)c1=O 96524090 MLNCHQNQEIOSDN-UHFFFAOYSA-N 209.032 1.276 0 40 BDAB Cc1ncnc2c1CCN(C1CCOCC1)CC2 96254995 RBVAQACTRMKBSB-UHFFFAOYSA-N 247.342 1.365 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H](N)Cc1ccccc1 95210799 RSGBNJYQGQOTON-PWSUYJOCSA-N 220.316 1.471 0 40 BDAB Cc1c2c(cc3c1[C@H](O)CN(C)C3)OCO2 96171904 NDWDKKMPLUOFFN-SECBINFHSA-N 221.256 1.203 0 40 BDAB COc1cc(NC(C)=O)ccc1OC(C)=O 22047524 WQDQWNJLJOPHHC-UHFFFAOYSA-N 223.228 1.579 0 40 BDAB in-vitro Cc1c[nH]c(-c2cc(C[C@@H]3CCNC3)ncn2)n1 257205575 AZSCCPPSMJOTFR-JTQLQIEISA-N 243.314 1.327 0 40 BDAB Cc1cncc([C@@H]2CCCN2Cc2ncc[nH]2)n1 257288707 PVGFIIIZNUJULW-LBPRGKRZSA-N 243.314 1.845 0 40 BDAB CC(=O)N1CC[C@@H](c2ccnc3nccn23)C1 257271174 MXDOBJZMNFGNHB-SNVBAGLBSA-N 230.271 1.065 0 40 BDAB CO[C@H]1CN(c2ncccn2)CC[C@@]12CCCO2 257252668 JVQNHWBIEJNXNR-AAEUAGOBSA-N 249.314 1.251 0 40 BDAB COC(=O)c1cc2nc(C(F)F)ccn2n1 252478266 AHGUBPCJRUXAHB-UHFFFAOYSA-N 227.170 1.454 0 40 BDAB Cc1[nH]c2cccc3c2c1C[C@@H](C(N)=O)CO3 352067668 PPPZTEUKRUPJOI-MRVPVSSYSA-N 230.267 1.513 0 40 BDAB CCOC(=O)N1CCc2ncnc(Cl)c2C1 385578591 SGGBDEXKZRTEKQ-UHFFFAOYSA-N 241.678 1.645 0 40 BDAB CN[C@@H](C)C(=O)c1cc2c(cc1OC)OCO2 299817304 SONSUHOOEIVPFR-ZETCQYMHSA-N 237.255 1.215 0 40 BDAB in-vitro CC(C)n1ncc2c1CC[C@H](C(N)=O)C2 575422346 BJGVHUUGHBJICL-QMMMGPOBSA-N 207.277 1.054 0 40 BDAB CC(C)(C)OC(=O)N(CC(=O)O)CC1CC1 36884162 KNPPPZVDRMFWMS-UHFFFAOYSA-N 229.276 1.718 0 40 BDAB in-vitro C[C@@H]1CN2CCC[C@H]2CN1Cc1ccco1 72397531 UIUNVKLEHFHLRL-NEPJUHHUSA-N 220.316 1.948 0 40 BDAB O=C(C[C@@H]1CCCO1)NCC(F)(F)F 46786907 PTGIEKNKIHTYOQ-LURJTMIESA-N 211.183 1.234 0 40 BDAB CCOC(=O)[C@@](O)(c1cccnc1)C(F)(F)F 75929904 OMJRVVTUVGMDLX-VIFPVBQESA-N 249.188 1.395 0 40 BDAB COc1ccc(N[C@H]2CCN(C3CC3)C2=O)cn1 89466843 DKXJLOJVPLLRHI-NSHDSACASA-N 247.298 1.265 0 40 BDAB COCC(=O)NCc1ccc2c(c1)cc(C)n2C 4056631 YMAPDDXODXSNRW-UHFFFAOYSA-N 246.310 1.749 0 40 BDAB Cc1cc(NC(=O)c2cc(C)no2)on1 13597058 HLIWHFIGBMVSLO-UHFFFAOYSA-N 207.189 1.532 0 40 BDAB COCCn1c(C)cc(CCC(=O)O)c1C 19949548 JXFCVFCXLKPFLW-UHFFFAOYSA-N 225.288 1.769 0 40 BDAB CO[C@@H](CNC(=O)c1ccco1)c1ccco1 206856785 XSEHGNMEYZYESC-NSHDSACASA-N 235.239 1.990 0 40 BDAB COc1ccc(CCN2C(=O)C=CC2=O)cc1 3276920 AXKRZHUMKQPDBD-UHFFFAOYSA-N 231.251 1.163 0 40 BDAB in-vitro O=C(C1CC1)N1CCc2ccccc2C1 1481044 NMYZSDSYIKXJFS-UHFFFAOYSA-N 201.269 1.981 0 40 BDAB Cc1nccc(N2C[C@@H]3CCC[C@]3(CO)C2)n1 624669658 VBNSUWAQYITMMD-WCQYABFASA-N 233.315 1.384 0 40 BDAB Cc1ccccc1CN1C(=O)C[C@@H]2NCC[C@@H]21 2056225795 BZPPQOWYXNGDMY-STQMWFEESA-N 230.311 1.458 0 40 BDAB COCC(=O)NCC(C)(C)c1ccsc1 1565519362 NCNHYMXKWVGQLK-UHFFFAOYSA-N 227.329 1.788 0 40 BDAB COC(=O)c1cc(NC(=O)C(C)C)ccc1O 365560 ZRZZWSVCFAAUNK-UHFFFAOYSA-N 237.255 1.773 0 40 BDAB COc1ccc(OC)c(N2C(=O)C=CC2=O)c1 99588 FKTMIANXGGJMNY-UHFFFAOYSA-N 233.223 1.133 0 40 BDAB CN(C)c1ccccc1NC(=O)N1CCOCC1 40526927 CSKAQBJRBHVILJ-UHFFFAOYSA-N 249.314 1.617 0 40 BDAB Cn1cc(NC(=O)CSC(C)(C)C)cn1 40512494 GCEDLHZISPANBN-UHFFFAOYSA-N 227.333 1.890 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1 102254717 NEZSMDLNKQUADI-NAWOPXAZSA-N 235.327 1.834 0 40 BDAB CC(C)N/C=C1/N=C(c2ccccc2)OC1=O 488229 RXCZBUWSGYHLIF-DHZHZOJOSA-N 230.267 1.829 0 40 BDAB biogenic CC(C)C[C@@H](NC(N)=O)C(=O)NC1CCCC1 33028073 VCIJPJVHSHSWSD-SNVBAGLBSA-N 241.335 1.128 0 40 BDAB Cc1ccc2c(c1)-c1nc(=N)[nH]cc1CC2 1857793563 OOEJOPHTZSEVRT-UHFFFAOYSA-N 211.268 1.963 0 40 BDAB O=C(O)c1ccc(OC[C@H]2CCCCO2)nc1 19274430 MBMHKLWHUFQCAS-SNVBAGLBSA-N 237.255 1.728 0 40 BDAB CCC[C@H](N)C(=O)N(C)Cc1ccccc1F 37507256 OCZWNGUMMBGIJR-LBPRGKRZSA-N 238.306 1.912 0 40 BDAB in-vitro CCCOC(=O)[C@@H](Cc1cccs1)C(=O)O 1671215 MVBMORLSBMUUOM-VIFPVBQESA-N 242.296 1.945 0 40 BDAB COc1cccc2c1CC[C@]1(O)OC(=O)C[C@H]21 1704932 WUTNCZULWSGFSP-MFKMUULPSA-N 234.251 1.361 0 40 BDAB O=C(NC1CC1)c1ccc(C(F)(F)F)nc1 22996682 VPEPFSIHJYGTME-UHFFFAOYSA-N 230.189 1.993 0 40 BDAB CCCC[C@@H](C(N)=O)C(C)(C)C(=O)O 1752264 OSZGRPVBGCSDDL-ZETCQYMHSA-N 201.266 1.389 0 40 BDAB CCOCCN(C(=O)COC)c1ccccc1 2268214 BRYMPUOCCZZFLR-UHFFFAOYSA-N 237.299 1.703 0 40 BDAB O=C(O)c1ncccc1OCc1ccncc1 42393844 HFELRJZBBDZWEC-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB in-vitro CCCCCC[C@H]1C[C@H](CO)OC1=O 4025571 IZAZUIQFHDAJRX-VHSXEESVSA-N 200.278 1.881 0 40 BDAB biogenic NC1CCN(CCc2ccncc2)CC1 37662696 YGMSGHHKUDNZRE-UHFFFAOYSA-N 205.305 1.047 0 40 BDAB in-vitro C[C@H](CO)NC(=O)c1ccc(-c2cnco2)cc1 97513232 CVWPNTAMDVRCCZ-SECBINFHSA-N 246.266 1.452 0 40 BDAB CCOC(=O)C[C@H](c1ccccc1)c1nnn[nH]1 61997427 PNBDOJYWQFKNKV-SNVBAGLBSA-N 246.270 1.285 0 40 BDAB COC(=O)c1c[nH]c(CCc2ccccc2)n1 51170920 BUKTZGUYDUVLJM-UHFFFAOYSA-N 230.267 1.982 0 40 BDAB CCCCCC(=O)N1CCC(C(N)=O)CC1 54457506 HVZZMIJSZGOUBC-UHFFFAOYSA-N 226.320 1.291 0 40 BDAB CC(=O)n1ncc2c(C(=O)O)cccc21 35569301 XIXHKHXKLUNDIK-UHFFFAOYSA-N 204.185 1.395 0 40 BDAB O=C(CC(=O)C(F)F)c1ccc2c(c1)OCO2 100497210 BRRBBKKSUKYMEU-UHFFFAOYSA-N 242.177 1.822 0 40 BDAB CCO[C@H](C)C(=O)NCc1cn2ccccc2n1 58183128 MOSTXZXTRBWHTK-SNVBAGLBSA-N 247.298 1.376 0 40 BDAB COC(=O)CCC(=O)N1C[C@@H](C)C[C@@H](C)C1 44907055 WZAKHUQGHWNLQD-AOOOYVTPSA-N 227.304 1.444 0 40 BDAB Nc1ccccc1NC(=O)[C@H]1CCCO1 20156995 AKKQBQACZVOSMH-SNVBAGLBSA-N 206.245 1.386 0 40 BDAB Cc1nc(-c2ccc(S(N)(=O)=O)cc2)co1 36666972 GDJABEHUCJHRDC-UHFFFAOYSA-N 238.268 1.297 0 40 BDAB in-vitro Cc1cc(C)c2c(=O)nc(NN)n(C3CC3)c2n1 20329292 HONBHUSRIMYXAJ-UHFFFAOYSA-N 245.286 1.029 0 40 BDAB Cc1cc(CS[C@H](C)C(=O)NC2CC2)no1 48675382 VZKLFGJFQHQRQR-MRVPVSSYSA-N 240.328 1.883 0 40 BDAB CC(=O)Oc1ccc(C(C)=O)cc1OC(C)=O 3885112 DBRDKWNUFUAJKH-UHFFFAOYSA-N 236.223 1.740 0 40 BDAB biogenic CC(C)c1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1 9157525 XUKYZKTVIRHKIY-GFCCVEGCSA-N 246.310 1.979 0 40 BDAB COc1ccc(-c2n[nH]c(N)n2)c(OC)c1 6145661 UDKYVTNKLFCNDE-UHFFFAOYSA-N 220.232 1.071 0 40 BDAB in-vitro C[C@@]1(CC(=O)O)Sc2ccccc2NC1=O 6183324 LAJHCUIQVHOKGD-NSHDSACASA-N 237.280 1.964 0 40 BDAB COc1cc(CCC(=O)O)cc2c1OCO2 14951289 FNHAPRFEEAONIG-UHFFFAOYSA-N 224.212 1.441 0 40 BDAB Cn1ccnc1CN1CCCSCC1 95441995 BVSGIZIOBFUBGL-UHFFFAOYSA-N 211.334 1.359 0 40 BDAB COCCN[C@H](C)c1ccccc1OC 19881316 IAYUWNGQTSOBMI-SNVBAGLBSA-N 209.289 1.992 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(C(=O)O)C1 91304556 BKMZZZVRNHEHLG-PELKAZGASA-N 241.287 1.718 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CCCN[C@@H]2C)c1 91496685 QBNLHOANVIRYRH-YPMHNXCESA-N 232.327 1.865 0 40 BDAB Cc1occc1C(=O)N1CCn2c(C)nnc2C1 69483822 JDOCKUACHIDUFE-UHFFFAOYSA-N 246.270 1.144 0 40 BDAB CCOC(=O)Cn1nnc2cc(C)c(C)cc21 82238010 LEUYHYDQUOLETR-UHFFFAOYSA-N 233.271 1.611 0 40 BDAB CC(C)[C@H](C)OC(=O)c1ccc(=O)n(C)c1 97016272 CWGUEHGNMYYTTG-VIFPVBQESA-N 223.272 1.587 0 40 BDAB CCCS(=O)(=O)Nc1ncccc1F 97047029 IJVQVRMKODHOOY-UHFFFAOYSA-N 218.253 1.372 0 40 BDAB O=C(O)c1cc(C(F)(F)F)cnc1O 95642122 ZIXFNGYSRCKSBW-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB in-vitro CC(C)N1C[C@H]2Cc3nc(N(C)C)ncc3[C@@H]2C1 306125608 CVLLHMFDFRGLRS-ZYHUDNBSSA-N 246.358 1.523 0 40 BDAB COc1c2c(cc3c1OCO3)CCNC2 34186003 NPGAQPQBGBDPSL-UHFFFAOYSA-N 207.229 1.070 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@@H]2N)c(OC)c1 216411673 TUJBJQKETRTNLU-RYUDHWBXSA-N 236.315 1.060 0 40 BDAB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O 72208918 VIKWWQXKCQEMIB-BDAKNGLRSA-N 217.309 1.917 0 40 BDAB CC(C)[C@H](C)N(C)c1ccc2nnnn2n1 32923578 HBNMUCULTQEVDX-QMMMGPOBSA-N 220.280 1.000 0 40 BDAB Cn1nc(C(F)(F)F)cc1CC(=O)O 72209699 BGGSLYWGXKBFSE-UHFFFAOYSA-N 208.139 1.066 0 40 BDAB C[C@H](N[C@H](c1ccccc1)C1CCC1)C(N)=O 78516442 RGYMAUIWAGBNCR-GXFFZTMASA-N 232.327 1.991 0 40 BDAB C[C@@H](c1ccccc1)n1cncc1CN 75126454 NTMGAJMPNOYSEM-JTQLQIEISA-N 201.273 1.951 0 40 BDAB O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCNC1 62113570 HBYYBPDKHKVCLQ-QMMMGPOBSA-N 230.271 1.111 0 40 BDAB Cc1cccc([C@H]2CN(C(=O)C(C)C)CCO2)n1 72383254 YVJJRSTZCPCOKK-CYBMUJFWSA-N 248.326 1.946 0 40 BDAB COc1nc(C)cc(C(=O)N2CCCCCC2)n1 72240439 LDBXLNKAQAMNQB-UHFFFAOYSA-N 249.314 1.810 0 40 BDAB Clc1ccc(CN[C@@H]2CCNC2)cc1 72202844 WGTVFCUKBBYBDH-LLVKDONJSA-N 210.708 1.792 0 40 BDAB Cc1nc2c(NCc3cccnc3)ncnc2[nH]1 46087801 MGNSEUIWDRGTCI-UHFFFAOYSA-N 240.270 1.668 0 40 BDAB Clc1ccc(C[C@H]2CNCCN2)cc1 71518089 NCKDJZCVHKZFSG-NSHDSACASA-N 210.708 1.444 0 40 BDAB CN(C(=O)c1ccncc1F)[C@@H]1CCC[C@H]1O 286190454 FAQNBFCZFZBQEY-GHMZBOCLSA-N 238.262 1.206 0 40 BDAB C[C@@H](O)CN(C)c1cnnc2ccccc12 82461939 SNPPOYZDFGNYAL-SECBINFHSA-N 217.272 1.447 0 40 BDAB CC(C)N(c1ccc(N)cc1C(N)=O)C(C)C 226323531 ROEPFWPEOAYJHQ-UHFFFAOYSA-N 235.331 1.991 0 40 BDAB CC1(C)c2cc(F)ccc2N2CC(=O)N[C@@]21C 223813053 JMGYRGKEUAZGNM-ZDUSSCGKSA-N 234.274 1.769 0 40 BDAB O=C(N[C@@H]1C=CCCC1)N(CCO)CC(F)F 192760022 WYPXTNLFWZHHEC-SECBINFHSA-N 248.273 1.364 0 40 BDAB NN[C@@H](c1ccccc1)c1cccc(O)c1 199534038 VJFLXQQUZXUZPM-ZDUSSCGKSA-N 214.268 1.945 0 40 BDAB c1ccc(CN2CCC[C@H]3CNC[C@H]32)cc1 83300620 ONQYKAILSLKZLP-UONOGXRCSA-N 216.328 1.870 0 40 BDAB CCN1CCCN(C[C@H]2CCSC2)CC1=O 335846321 YLWUMSVAYVYZEM-LLVKDONJSA-N 242.388 1.294 0 40 BDAB Nc1ccc(-c2nnc(CCC(=O)O)o2)cc1 95532200 SALBJQRVAPMEAS-UHFFFAOYSA-N 233.227 1.336 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)C1(O)CCCC1 98019362 XVOJDDMPZFZWEW-WDEREUQCSA-N 225.332 1.986 0 40 BDAB CC(=O)N1CCC2(CC1)CNCc1ccccc12 96157334 QQXICGRHDOXXDX-UHFFFAOYSA-N 244.338 1.670 0 40 BDAB CCOC(=O)c1cnn([C@@H](C)CC(=O)O)c1 149943895 LSBJRXUWLWNRQJ-ZETCQYMHSA-N 226.232 1.096 0 40 BDAB COC(=O)C(=O)c1c[nH]c2cc(C)ccc12 142956303 JDMHVAQTEDBUQZ-UHFFFAOYSA-N 217.224 1.832 0 40 BDAB CNC(=O)Cc1noc(-c2ccsc2)n1 96469490 VBMQFYQXLSRMLT-UHFFFAOYSA-N 223.257 1.087 0 40 BDAB COC(=O)c1nc2ccsc2c(=O)o1 95093397 NYPXGWLIBANUIY-UHFFFAOYSA-N 211.198 1.036 0 40 BDAB COc1cc(Cl)cc2c1OCCNC2 96517140 GHAGYMCHPMTHKC-UHFFFAOYSA-N 213.664 1.831 0 40 BDAB CN1CCC[C@@]2(CCN(Cc3ccccn3)C2)C1 96071567 NMFWIHPLHLUGLM-OAHLLOKOSA-N 245.370 1.999 0 40 BDAB CCCNC(=O)CN(C)[C@@H]1CCC[C@H]1SC 245289614 DAYPNXYGRUUPEJ-GHMZBOCLSA-N 244.404 1.729 0 40 BDAB CC(C)Cn1nccc1CNCc1cnn(C)c1 256052851 OXLWHROUGSYCED-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB Cc1cc(NCc2c(C)cnn2C)n(C)n1 256051680 KDOAERPOQKREEH-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC(C1)C2 261507645 KQYOIYYBDLNMKB-UWZOBUBJSA-N 241.287 1.764 0 40 BDAB C[C@H](NC(=O)c1cccs1)c1cnn(C)c1 27919070 LVVVERMTXZBTSJ-QMMMGPOBSA-N 235.312 1.973 0 40 BDAB CCOC(=O)c1cc(=O)c2c(OC)cccc2[nH]1 685937581 SFCYQUDSQKOMPH-UHFFFAOYSA-N 247.250 1.713 0 40 BDAB N[C@@H](Cc1c(Cl)cncc1Cl)C(=O)O 44286887 XYGFNZMYCXHXHU-ZETCQYMHSA-N 235.070 1.343 0 40 BDAB COc1ccc(-n2cc(O)c(C(=O)O)n2)cc1 36721585 FPAAXOFYZPRRCS-UHFFFAOYSA-N 234.211 1.285 0 40 BDAB in-vitro NC(=O)[C@@H](c1ccccc1)C1(O)CCCCC1 17417767 IITAGFGQSWVXSP-GFCCVEGCSA-N 233.311 1.951 0 40 BDAB COC[C@H](C)Nc1ccc(-n2ccc(C)n2)nn1 84248004 CVKTXFSUPODHDR-JTQLQIEISA-N 247.302 1.418 0 40 BDAB CC(C)C[C@@H](CO)NCc1cccnc1 40773373 WVRRCIOSRUXVCO-LBPRGKRZSA-N 208.305 1.578 0 40 BDAB COc1cc(N[C@H](C)[C@H]2CCCO2)ncn1 85484951 HBRXRLAAIMLAAT-RKDXNWHRSA-N 223.276 1.465 0 40 BDAB Cn1nncc1CNc1ccc(F)cc1 89784834 FWRWXGWORCPASA-UHFFFAOYSA-N 206.224 1.566 0 40 BDAB CC(C)=CCn1c(C)cn2nncc2c1=O 1888843070 RWBZAEJYPVDVPQ-UHFFFAOYSA-N 218.260 1.166 0 40 BDAB Cc1nccc(N2CC[C@H](c3ccn[nH]3)C2)n1 205702776 SHZSTTCPJUETQJ-JTQLQIEISA-N 229.287 1.502 0 40 BDAB Cc1ccccc1NC(=O)N1C[C@H]2C[C@H]1C(=O)O2 101453424 FBKKNIBHERPSCM-KOLCDFICSA-N 246.266 1.527 0 40 BDAB CC(C)(C)OC(=O)NCC1(CF)COC1 710673461 JUQJHDHLFXABSX-UHFFFAOYSA-N 219.256 1.497 0 40 BDAB CC(=O)[C@@H]1CCN(C(=O)c2ccncc2)C1 245020826 MIVGLPUBEWPENN-LLVKDONJSA-N 218.256 1.133 0 40 BDAB COC(=O)COCC(F)(F)C(F)F 20517798 IYQFNGCNCBWZHY-UHFFFAOYSA-N 204.119 1.076 0 40 BDAB CCC[C@@]1(CC)C(=O)NC(=O)NC1=S 5561314 UTTHKCDAAAUZKY-VIFPVBQESA-N 214.290 1.350 0 40 BDAB biogenic CCOC(=O)[C@@H](N=O)C(=O)c1ccccc1 5575459 RMDXYFNWXSROSN-VIFPVBQESA-N 221.212 1.567 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1ccc(F)cc1F 169217644 FMYNHXMQHKKCAF-RNCFNFMXSA-N 241.281 1.868 0 40 BDAB N=c1ccn(CC(=O)Nc2ccccc2)cc1 169691230 SPUXGGFZWQIQDR-UHFFFAOYSA-N 227.267 1.606 0 40 BDAB CN(C)C(=O)c1cccc([C@@H]2CCCN2C)n1 205697318 WBKCULCXKRRTJW-LBPRGKRZSA-N 233.315 1.550 0 40 BDAB COc1cc(/C=C2\CCOC2=O)ccc1O 1591951 QEMGCNJJXGZLNC-RMKNXTFCSA-N 220.224 1.731 0 40 BDAB CCN1CCN(C(=O)c2cccc(C)c2O)CC1 19840390 YMFMXEGEGMHGKU-UHFFFAOYSA-N 248.326 1.478 0 40 BDAB OC[C@H](O)COc1ccc(Cl)cc1Cl 1653128 ZIBOAPBPXIPVLG-ZETCQYMHSA-N 237.082 1.725 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)c1ccccn1 32647612 ZDWODANQYAFVDB-UHFFFAOYSA-N 244.298 1.362 0 40 BDAB CS(=O)(=O)C[C@@H](O)c1cc(F)ccc1F 49574350 QQDTVRHUHHLKLH-SECBINFHSA-N 236.239 1.043 0 40 BDAB CNC(=O)CN1CCC[C@@H]1CCc1ccccc1 52106038 REJYYIHNOYLISC-CQSZACIVSA-N 246.354 1.830 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)OCCO2 32765411 DWJIUUBLGMBVEW-NXEZZACHSA-N 225.288 1.008 0 40 BDAB Cc1ccc(C(=O)O[C@H]2CCOC2=O)cc1O 32850514 WJGFXIRIELNQLY-JTQLQIEISA-N 236.223 1.173 0 40 BDAB O=C1NC(=O)C(C/C=C/c2ccccc2)C(=O)N1 492549 SAMWDKASOXQZPU-QPJJXVBHSA-N 244.250 1.072 0 40 BDAB NC(=S)Nc1cc(F)c(F)cc1F 61094079 NMCVHQGLJIFPBH-UHFFFAOYSA-N 206.192 1.759 0 40 BDAB in-vitro C[C@@H]1CCCC[C@H]1NC(=O)c1cnccn1 418331 FBMILJJUJBMSLK-NXEZZACHSA-N 219.288 1.785 0 40 BDAB CC(C)[C@H](NC(=O)CC[C@@H]1CCCO1)C(=O)O 37432863 BYTMLOPCUWOLGL-ONGXEEELSA-N 243.303 1.171 0 40 BDAB CC1=CC[C@]2(CO)CO[C@@H](C(C)(C)CO)[C@H]1C2 1229984 VSZYYQBZLYAFKF-SCRDCRAPSA-N 240.343 1.739 0 40 BDAB biogenic Cc1cn(C(C)C)c(=O)n(-c2ccccc2)c1=O 1682321 BEYGRCKBVNKTCS-UHFFFAOYSA-N 244.294 1.889 0 40 BDAB Cc1cc(=S)cc(C)n1CCOCCO 1795642 CPPMJEHRILQYTK-UHFFFAOYSA-N 227.329 1.843 0 40 BDAB CCNCCNC(=O)Cc1cccc(C)c1 54263099 KJJCDKSFDHPBMW-UHFFFAOYSA-N 220.316 1.263 0 40 BDAB OC[C@H]1COc2ccc(Cl)cc2O1 4769557 UAPKPWQRKCZUEU-ZETCQYMHSA-N 200.621 1.472 0 40 BDAB CCCCCC(=O)Nc1nnnn1CCC 6264008 IWFDNCRANXYLFP-UHFFFAOYSA-N 225.296 1.602 0 40 BDAB COCCn1nc(C)c(NCc2ncc[nH]2)c1C 97060073 CLHPXYVNXOUHCW-UHFFFAOYSA-N 249.318 1.482 0 40 BDAB NCc1nnc(C(F)(F)F)n1-c1ccccc1 56894976 CAVXIVWEZDUGTQ-UHFFFAOYSA-N 242.204 1.745 0 40 BDAB CSCC[C@H](CO)NC(=O)[C@H]1CC1(C)C 119107800 KIOFUXWZZBDFPR-RKDXNWHRSA-N 231.361 1.263 0 40 BDAB COCCOCC(=O)N(C)C1CCC(C)CC1 97042076 BUNZAZGNSUCCDL-UHFFFAOYSA-N 243.347 1.687 0 40 BDAB CC(C)(C)c1cc2ccc(C(N)=O)cc2c(=O)[nH]1 8653054 LDAKUQQADVRFCZ-UHFFFAOYSA-N 244.294 1.925 0 40 BDAB CCN(CC)CC(=O)Nc1cccc(N)c1C 8703592 IHEQIVCZQGDUOI-UHFFFAOYSA-N 235.331 1.858 0 40 BDAB COc1cccc([C@@H]2C[C@@H]2CN)c1OC 54586870 UEPSALDSZBPAMV-PSASIEDQSA-N 207.273 1.766 0 40 BDAB COC(=O)c1nn(-c2cccc(OC)c2)nc1C 9280704 AQORYOYAJDLNRV-UHFFFAOYSA-N 247.254 1.371 0 40 BDAB Cc1cc(C)nc(NC(=O)c2cc(C)n(C)n2)n1 27971012 BEDAIBAVUMPVGV-UHFFFAOYSA-N 245.286 1.388 0 40 BDAB NC[C@H](c1cccnc1)N1CCCCCC1 22171653 UAAPPVMYDVRVQA-CYBMUJFWSA-N 219.332 1.957 0 40 BDAB Cc1cccc([C@H](O)CS(C)(=O)=O)c1 52788673 NXQHSCZMTCSFNZ-SNVBAGLBSA-N 214.286 1.073 0 40 BDAB C[C@H](O)C(=O)N[C@H](C)CCc1ccccc1 58441628 IBGIRZCWEQWELJ-MNOVXSKESA-N 221.300 1.505 0 40 BDAB Cc1ccc(C(=O)C2C(=O)CCC2=O)cc1 100675855 KIRZQEHDWOLKKU-UHFFFAOYSA-N 216.236 1.726 0 40 BDAB Cc1nc(C)c(C(=O)N2CCCC2)s1 58868529 OAUWNGRGDFCFIR-UHFFFAOYSA-N 210.302 1.996 0 40 BDAB CCCNC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 2372767 TVCXVUDKLSSREJ-QWHCGFSZSA-N 239.315 1.635 0 40 BDAB NC[C@H](O)COc1ccc(Cl)cc1 2454808 WCTVXSRNGUMJKC-QMMMGPOBSA-N 201.653 1.038 0 40 BDAB CCOc1ccc(NC(=O)COC(C)=O)cc1 2627334 FSHPHHDWMHKPHP-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB O=C(CCSc1cn[nH]n1)Nc1ccccc1 71258186 NNKFWBNVVSKSKO-UHFFFAOYSA-N 248.311 1.926 0 40 BDAB CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 13018236 PCULLDULUQNPIN-UHFFFAOYSA-N 246.310 1.810 0 40 BDAB C[C@@H](NC(=O)C1CCCC1)C(=O)NC(C)(C)C 49428542 IASFPWPORIRLCS-SECBINFHSA-N 240.347 1.596 0 40 BDAB C[C@H](OC(=O)c1c[nH]c2ccccc12)C(N)=O 5136968 GUOVPVJZAINEBT-ZETCQYMHSA-N 232.239 1.199 0 40 BDAB CCNC(=O)C(=O)Nc1c(C)cc(C)cc1C 5251371 ONLZWPPCTHFFKU-UHFFFAOYSA-N 234.299 1.686 0 40 BDAB COc1cccnc1NC(=O)c1ccco1 65621153 YTWANYZIDMPOLC-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB Cc1ccc(CSc2nnc(C)n2N)cc1 5410163 HCYWFKQWQXLDBO-UHFFFAOYSA-N 234.328 1.901 0 40 BDAB COc1ccc(C)cc1[C@H](O)CCC(=O)O 4939553 NWKVNRFFFAMEIY-SNVBAGLBSA-N 224.256 1.902 0 40 BDAB CNC[C@@H](O)COc1ccccc1C(F)(F)F 19864760 BYKGDONZKFTWKH-MRVPVSSYSA-N 249.232 1.665 0 40 BDAB in-vitro COC(=O)c1ccc(N2CC(C)(C)C2(C)C)nn1 96483057 PTKBFLKOPFQTNN-UHFFFAOYSA-N 249.314 1.888 0 40 BDAB CCCNC(=O)[C@H](C)Sc1nnc(C)s1 7776681 BJEXSCXWCKGIPU-LURJTMIESA-N 245.373 1.853 0 40 BDAB Cc1cccn2cc(CC(=O)NCC3CC3)nc12 69527915 BNZDLKRQIYJNRJ-UHFFFAOYSA-N 243.310 1.711 0 40 BDAB CC[C@H](COC)NC[C@H](C)N1CCOC[C@@H]1C 95422358 IZPSAUIUEZPCID-RWMBFGLXSA-N 244.379 1.110 0 40 BDAB CS[C@H](C)C(=O)N(C)c1cccnc1 74026244 AURGPNWOPBFARN-MRVPVSSYSA-N 210.302 1.796 0 40 BDAB CC(C)(C)OC(=O)NC1CCN(C#N)CC1 95829573 LZVWQFNLDLGSRA-UHFFFAOYSA-N 225.292 1.457 0 40 BDAB in-vitro C[C@@H](NC(=S)NC[C@@H]1CCCO1)C1CC1 95957684 INSGXCIYRDAIHV-SCZZXKLOSA-N 228.361 1.428 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)OCc1ccccc1 306197459 PLFVELMTYZYSET-GHMZBOCLSA-N 221.256 1.436 0 40 BDAB OC[C@H](NCc1ccccc1)C(F)(F)F 68576970 QLSSMBHEKYVHFV-VIFPVBQESA-N 219.206 1.699 0 40 BDAB NC(=O)c1cc(-c2cccnc2)cnc1Cl 62720812 HZPVHIFSVBIAGO-UHFFFAOYSA-N 233.658 1.896 0 40 BDAB COc1ccc(CN[C@@H](C(=O)O)C(C)C)cc1 35391176 SJNGWCBEDGYKFD-GFCCVEGCSA-N 237.299 1.894 0 40 BDAB biogenic COC[C@@H]1CN(C(=O)C2CC=CC2)C[C@@H](C)O1 188498182 SMHZCIWLOHZMDQ-PWSUYJOCSA-N 239.315 1.215 0 40 BDAB Nc1ccc2oc(C(=O)O)cc(=O)c2c1 72266117 XFVRXDSBECPSHC-UHFFFAOYSA-N 205.169 1.073 0 40 BDAB O=C(O)c1ccc2c(c1)C(F)(F)C(=O)N2 216090917 BBOYVNZQZHGLNE-UHFFFAOYSA-N 213.139 1.429 0 40 BDAB CC1CCC(NC(=O)[C@H]2COCCO2)CC1 36392657 FCVHXNFWHUWLBS-VQXHTEKXSA-N 227.304 1.097 0 40 BDAB COc1ccc([C@H]2CCCN2C(C)=O)cn1 72211658 KQTUFPOXBTVXAL-LLVKDONJSA-N 220.272 1.774 0 40 BDAB C[C@@H](C(=O)N1CCCC[C@H]1C)n1cccn1 32765586 UFXAACBWQLOZPN-MNOVXSKESA-N 221.304 1.845 0 40 BDAB CC(C)Oc1ccc(CC(=O)O)cc1O 504434122 ABECSUNWLKLRHQ-UHFFFAOYSA-N 210.229 1.807 0 40 BDAB CC[C@@H](Oc1cc2n(n1)CCCC2)C(=O)O 218300070 CQKKEUBERSFVFG-SECBINFHSA-N 224.260 1.461 0 40 BDAB COC(=O)c1n[nH]cc1-c1cccnc1 34240235 ZHPBENCPUQNIHM-UHFFFAOYSA-N 203.201 1.258 0 40 BDAB CC(=O)N1CCC[C@@H]1c1nc(C)cc(N(C)C)n1 72187774 JNBWPFGJUGYKKR-LLVKDONJSA-N 248.330 1.534 0 40 BDAB Cc1[nH]c(=O)ccc1C(=O)c1ccccc1 72224798 LINHHQVEXUQKHI-UHFFFAOYSA-N 213.236 1.914 0 40 BDAB O=C(O)COC[C@@H]1CCCN1Cc1ccccc1 79390234 YKOIUYSMMLNURB-ZDUSSCGKSA-N 249.310 1.752 0 40 BDAB C[C@@H]1[C@H]2CNC[C@@H](C2)CN1C(=O)OC(C)(C)C 216533939 CSHNBDVNMQPTLV-GMTAPVOTSA-N 240.347 1.851 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@@H]2CO)cc1 225608793 GYBGIDIQZMAAIP-CHWSQXEVSA-N 205.301 1.633 0 40 BDAB CC1=CCC[C@@H](C)[C@@H]1CN1C[C@@H](O)C[C@H]1CO 191121673 HEAGBAXFHQWYDG-ZOBORPQBSA-N 239.359 1.406 0 40 BDAB COc1cc(Cl)c(N)cc1C(=O)O 45957449 WZVRPQDCRVTPLE-UHFFFAOYSA-N 201.609 1.629 0 40 BDAB CCCc1nc2sc(C(=O)O)c(C)n2n1 224971930 OVJYFWDQHQEJMN-UHFFFAOYSA-N 225.273 1.750 0 40 BDAB Cc1nn(-c2ccc(Cl)nc2Cl)nc1N 89262241 ZOLIIGPNIUHSHI-UHFFFAOYSA-N 244.085 1.860 0 40 BDAB c1ccc(OC[C@@H]2CNCc3cncn3C2)nc1 96207920 WQOULANHPLLWGG-LLVKDONJSA-N 244.298 1.077 0 40 BDAB CC(C)Cc1nnc(N2CCSCC2)n1C 336354934 NXAPLNONNGBCFH-UHFFFAOYSA-N 240.376 1.567 0 40 BDAB Cc1nc2ncc(-c3cc[nH]n3)c(C)n2n1 95117629 GFCCYQCXYJVEGW-UHFFFAOYSA-N 214.232 1.131 0 40 BDAB CC(C)CCOCCSc1cnn[nH]1 96465992 CPDMDWUSHRKYMR-UHFFFAOYSA-N 215.322 1.960 0 40 BDAB COC(=O)[C@@H](C)SCCn1ccnc1 97102211 JSDZXBPEYVFNFR-MRVPVSSYSA-N 214.290 1.178 0 40 BDAB CCS(=O)(=O)[C@@H]1C[C@H]1c1cccc(N)c1 96510172 FEOHXRCIJFYQIE-WDEREUQCSA-N 225.313 1.559 0 40 BDAB Cc1nc(S[C@@H](C)C(=O)N(C)C)oc1C 95949054 NWQPZIOXHKYBBH-QMMMGPOBSA-N 228.317 1.860 0 40 BDAB CC1(C)OC[C@H](COC(=O)c2ccoc2)O1 96447643 HYSRHVDNVTYLAX-VIFPVBQESA-N 226.228 1.588 0 40 BDAB Fc1cccc(N[C@@H]2CO[C@]3(CCNC3)C2)c1 96220026 LXCJXVRSQHKXCM-QWHCGFSZSA-N 236.290 1.759 0 40 BDAB c1ccc(COC2CC3(CNC3)C2)nc1 96509132 VXGSYZFBMWUMSW-UHFFFAOYSA-N 204.273 1.350 0 40 BDAB COCc1nc([C@H](N)c2ccc(C)cc2)n[nH]1 95534129 VKTVFZMKHXZNHY-LLVKDONJSA-N 232.287 1.308 0 40 BDAB O=C(O)[C@H]1C(=O)OC[C@@H]1c1ccc(F)cc1 242575081 NRFSZYNUYRPNOJ-BDAKNGLRSA-N 224.187 1.167 0 40 BDAB O=C(c1ccncc1)N1CC[C@@H](c2ncon2)C1 245180708 ZHKOTNIMFPDHND-SNVBAGLBSA-N 244.254 1.094 0 40 BDAB Cc1cccc(CNC(=O)C(=O)NCC(C)C)c1 243135444 JKQHSTPYFGKSCL-UHFFFAOYSA-N 248.326 1.383 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@@H]2[C@@H](C)N)o1 63193684 OGFVRDKNMAQOLA-GHMZBOCLSA-N 236.315 1.930 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CN[C@@H]1C2 953097362 JFEPYXAQPBPXRI-YIZRAAEISA-N 212.293 1.262 0 40 BDAB C[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1N(C)C 76051043 TUFQDSFFIVZTOA-NXEZZACHSA-N 212.337 1.441 0 40 BDAB COc1ccc(C)nc1NC(=O)NCCCF 97378634 BMFIZAZPSPGXOP-UHFFFAOYSA-N 241.266 1.880 0 40 BDAB CCOC(=O)C(F)(F)CCCCC(=O)OC 197486482 PJWUCQHHGCLLFD-UHFFFAOYSA-N 238.230 1.918 0 40 BDAB CC(=O)c1ccc(NC(=O)[C@H]2CCOC2)nc1 95444907 HPRWIYNUPNVWJV-JTQLQIEISA-N 234.255 1.259 0 40 BDAB CC(C)=CC/C=C1\CC[C@H]2C(=O)NNC(=O)[C@@H]2C1 312698 MZHLVDSULNRDBL-VDUSXYPOSA-N 248.326 1.846 0 40 BDAB biogenic Cc1csc(=O)n1CC(=O)Nc1cccnc1 15826768 XFLYOXXOXHJWQR-UHFFFAOYSA-N 249.295 1.252 0 40 BDAB CC(C)n1cc(C(=O)N2CCCCC2)c(N)n1 1548919408 QUCBEPXGMAFSNO-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB C/C=C/C/C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O 12503237 GVEZIHKRYBHEFX-VVDDBDDMSA-N 223.272 1.111 0 40 BDAB world CN(C)CC(=O)N1CCC[C@H]1c1ccccn1 19695438 HQCTWPCOSFTAHY-LBPRGKRZSA-N 233.315 1.307 0 40 BDAB COC[C@H](C)NC(=O)Cc1cccc(F)c1 19934974 AZWDDAFEHWDFGI-VIFPVBQESA-N 225.263 1.519 0 40 BDAB Cc1ccc(N2C(=O)CCC2=O)c(N)c1 8703514 HOVSTJZYFCJAGQ-UHFFFAOYSA-N 204.229 1.231 0 40 BDAB O=C(Nc1cnn(C[C@@H]2CCCCO2)c1)C1CC1 390827373 GPULLPYXIASYAQ-LBPRGKRZSA-N 249.314 1.801 0 40 BDAB CCn1ccnc1S[C@H]1CCCCNC1=O 11606791 VDIKLQIGDXKVGD-VIFPVBQESA-N 239.344 1.664 0 40 BDAB COc1ccc(C)cc1CCNC(C)=O 13741567 GQFBPIJQZUCCPJ-UHFFFAOYSA-N 207.273 1.682 0 40 BDAB COc1cccc(Cn2ccnc2CN)c1 51004184 JAXKWXIVJFTELU-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB COC(=O)NCC1CCN(c2cccnc2)CC1 225654275 PABAOYZZBHDFMB-UHFFFAOYSA-N 249.314 1.654 0 40 BDAB O=C1c2cccn2C[C@H]1[C@H](O)c1ccncc1 8435716 HGYHJOGYOJQYNS-CMPLNLGQSA-N 228.251 1.429 0 40 BDAB CC[C@@H]1CN(C(=O)Nc2cc(C)on2)CCO1 32779459 IZFDAWFNWUDHMP-SECBINFHSA-N 239.275 1.626 0 40 BDAB Cc1cc(Oc2cccc(C(N)=O)c2)nc(C)n1 32923481 JMAUCSVOIMGGJV-UHFFFAOYSA-N 243.266 1.985 0 40 BDAB C[C@@H]1CN(Cc2ccnc(N)c2)CC(C)(C)O1 52727574 LVQMQGCXFRAPIJ-SNVBAGLBSA-N 235.331 1.663 0 40 BDAB OC1CCN(CCOc2ccccc2F)CC1 33468525 VLJBYJKYXAYIKR-UHFFFAOYSA-N 239.290 1.661 0 40 BDAB CCOC(=O)CCCCSC(C)=O 1857794266 QKFPWOOANGYIMJ-UHFFFAOYSA-N 204.291 2.000 0 40 BDAB Cc1cc(C(=O)O)nn1Cc1ccccn1 77324569 FOPYQPOZAUDDMF-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB Cc1n[nH]c(C)c1CNc1ncnc2[nH]cnc12 78806367 GCHYNJBOLAZPLA-UHFFFAOYSA-N 243.274 1.305 0 40 BDAB CSC[C@](C)(O)CNc1cccc(F)n1 79017139 KQPKAZLBHFCDNU-SNVBAGLBSA-N 230.308 1.747 0 40 BDAB CC(C)c1nnc(NC(=O)[C@@H]2CCCO2)s1 804592 PZZAQMQQLXCXEY-ZETCQYMHSA-N 241.316 1.779 0 40 BDAB Fc1nc2nc(C(F)(F)F)nc-2[nH]c1F 6494824 ODEFGKUHHRPDIZ-UHFFFAOYSA-N 224.092 1.602 0 40 BDAB O=C([C@@H](O)c1ccccc1)N1CCCCC1 6575541 VBZMYBKKVZQZPT-LBPRGKRZSA-N 219.284 1.733 0 40 BDAB CC[C@H](Oc1ccccc1F)C(=O)NC 8048991 SSOYABAMEJOAHH-VIFPVBQESA-N 211.236 1.729 0 40 BDAB CNC(=O)CNC(=O)Nc1cc(F)ccc1C 43276867 CGNFSQICYKYBSX-UHFFFAOYSA-N 239.250 1.002 0 40 BDAB O=C(O)[C@H]1CCN(c2ccccc2F)C1 106891056 VTLGIJLOAQEHFV-QMMMGPOBSA-N 209.220 1.737 0 40 BDAB in-vitro O=C([C@@H]1CCCN1)N1CCC[C@H]1C1CCCC1 45088266 JYLQHMFAGJBLPQ-STQMWFEESA-N 236.359 1.920 0 40 BDAB in-vitro CN(C)C(=O)[C@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 100748315 UZTVZAOJYMTJTR-XDTLVQLUSA-N 225.332 1.652 0 40 BDAB C[C@@H](C[C@@H](O)c1ccco1)NCc1nccn1C 95448835 XFLLQRMVUJIIJC-WDEREUQCSA-N 249.314 1.615 0 40 BDAB CN1CCN(c2ncc3ccccc3n2)CC1 29054484 QPKAPAVYCGEURE-UHFFFAOYSA-N 228.299 1.382 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)c1c(C)noc1C 36733491 PFMVXVCLIFFKQW-UHFFFAOYSA-N 234.259 1.884 0 40 BDAB Cc1nn(C)c2nc3c(c(C(=O)O)c12)CCC3 11567275 KOEPIHHELGFLIK-UHFFFAOYSA-N 231.255 1.464 0 40 BDAB COCCNCc1c[nH]nc1-c1ccc(C)o1 37186403 CVDKQTUIBVDCIM-UHFFFAOYSA-N 235.287 1.714 0 40 BDAB CC1=N[C@H](N2CCC(C)CC2)NC(O)=C1 67341165 APQPJHVWFFKWBF-NSHDSACASA-N 209.293 1.465 0 40 BDAB O=C(Cn1ccnc1)c1ccc(F)cc1 3901248 WUHGMWIWIMMDKW-UHFFFAOYSA-N 204.204 1.905 0 40 BDAB in-vitro CCOCCCNC(=S)NC1CCCC1 4472789 NLVXPAZAXVQBAC-UHFFFAOYSA-N 230.377 1.820 0 40 BDAB CC(C)(C)OC(=O)NC1(C(F)(F)F)CNC1 95743527 SIADIFBYRRWVJY-UHFFFAOYSA-N 240.225 1.415 0 40 BDAB N[C@@H]1CCc2nnc(Cc3ccccc3)n2C1 95829551 ZJFKOPCGVFGAAF-LLVKDONJSA-N 228.299 1.142 0 40 BDAB in-vitro CC[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C1CCC1 66646077 BVKHLXRVODHKMQ-UWVGGRQHSA-N 240.347 1.548 0 40 BDAB OC1CCN(c2cnnc3ccccc23)CC1 71790814 FZTLNVBVTKNLJQ-UHFFFAOYSA-N 229.283 1.591 0 40 BDAB in-vitro O=C1O[C@H](N2CCOCC2)c2ccccc21 19891553 JYGXJJQPHGRKRZ-NSHDSACASA-N 219.240 1.188 0 40 BDAB N=C(N)c1ccc(N2CCCCC2)cc1 19865907 OMLVNIZABDIFBJ-UHFFFAOYSA-N 203.289 1.961 0 40 BDAB in-vitro CONC(=O)N[C@@H](C)Cc1ccc(C)s1 71915880 OTMJSPKXZUICPX-ZETCQYMHSA-N 228.317 1.848 0 40 BDAB Cc1cccc(N2CCC[C@](C)(CO)C2)n1 97163392 YZVWLZMYLNGRHS-ZDUSSCGKSA-N 220.316 1.989 0 40 BDAB CC[C@H](C)OCC(=O)Nc1cnccn1 97145977 ITWDGYUZZVKXSL-QMMMGPOBSA-N 209.249 1.230 0 40 BDAB CC(=O)N1CCC[C@H]1c1nccnc1Cl 72343893 NSYJRTHFLABMEW-QMMMGPOBSA-N 225.679 1.813 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)c1cccnc1 89904407 FAXPNZUQEVXHMJ-JTQLQIEISA-N 231.255 1.524 0 40 BDAB CCN1CCCC[C@@H]1c1ccnc(N)n1 72361078 CDHGKCODVQRJJN-SNVBAGLBSA-N 206.293 1.606 0 40 BDAB CC(C)N(CC(=O)O)CC(=O)c1ccco1 79421881 RBPQUKJVUTXYCU-UHFFFAOYSA-N 225.244 1.257 0 40 BDAB CC(C)CN(C(C)C)[C@H]1CNCC[C@@]1(C)O 300919545 UBSCCVCQHXEPTB-QWHCGFSZSA-N 228.380 1.466 0 40 BDAB C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)O 38874706 WMFFVAZKIWXNQV-LURJTMIESA-N 243.209 1.097 0 40 BDAB in-vitro CC(C)N(CC(=O)O)[C@@H](C)c1ccccn1 79421865 TZCLMNJGAVZWCN-JTQLQIEISA-N 222.288 1.938 0 40 BDAB CNCc1cnc(N2CCCC2)c(C)c1 72222447 JGHKYPMBSJTADV-UHFFFAOYSA-N 205.305 1.710 0 40 BDAB Cn1cc(C(=O)Oc2ccc(C(=O)O)cc2)cn1 72226259 HRANUQXGIOKBTO-UHFFFAOYSA-N 246.222 1.338 0 40 BDAB FC(F)(F)CN1CCN[C@H]2CCC[C@H]21 218846715 UMQQIUAWJQDGNR-JGVFFNPUSA-N 208.227 1.375 0 40 BDAB CNc1ccc([C@@H]2CCCN2C(C)=O)cn1 72212470 VOLMXRSWWMQGJS-NSHDSACASA-N 219.288 1.807 0 40 BDAB C[C@@H]1C[C@@H](N)c2ccccc2S1(=O)=O 35752099 ZGKBUKWATUFQGG-VXNVDRBHSA-N 211.286 1.252 0 40 BDAB O=C(O)[C@H](Cc1ccccc1)n1ccnc1 74114076 JVQFSDAWRJLOQD-NSHDSACASA-N 216.240 1.752 0 40 BDAB Cc1noc([C@H]2CCCN2Cc2cnn(C)c2)n1 72357316 UKINBVQQYCRLLB-LLVKDONJSA-N 247.302 1.449 0 40 BDAB Fc1cc(F)cc(CO[C@H]2CCNC2)c1 42783000 SENQIPKVSADNHD-NSHDSACASA-N 213.227 1.843 0 40 BDAB COC(=O)[C@@H](C)Oc1ccccc1C=O 47873730 YXECSYNFWLUHBH-MRVPVSSYSA-N 208.213 1.439 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@H](CO)O1 85224898 VGPHTTKTZQGSHW-DGCLKSJQSA-N 221.300 1.268 0 40 BDAB Nc1cn(Cc2ccc(Cl)cc2)nn1 86491286 XMHSWGDKPJAOBJ-UHFFFAOYSA-N 208.652 1.562 0 40 BDAB C[C@@H]1CN(C(=O)c2cnsn2)C[C@@H](C)S1 89937089 XRSUWNZYAJADMB-RNFRBKRXSA-N 243.357 1.504 0 40 BDAB CCn1cc(C(=O)O[C@H](C)Cn2cccn2)cn1 83796085 LRKXGIKETISCKZ-SNVBAGLBSA-N 248.286 1.345 0 40 BDAB COC(=O)[C@H](C)CS[C@H](C)c1nnc(C)o1 96406324 BNEPAURLMPPLOA-RNFRBKRXSA-N 244.316 1.981 0 40 BDAB CC(C)[C@H](N)CCN(C)CCc1ccncc1 96523802 SJQAOXUODUHFOW-CQSZACIVSA-N 235.375 1.929 0 40 BDAB Cc1cccc2c1C(=O)N(C)C1(CCOCC1)N2 98009380 NWVFBJBXSUGQBJ-UHFFFAOYSA-N 246.310 1.999 0 40 BDAB Cc1nc(C[S@@](=O)c2cccs2)no1 95428130 WMIZBCCZHNCCQP-AWEZNQCLSA-N 228.298 1.747 0 40 BDAB CCOC(=O)C(=O)Sc1cccc(OC)c1 95731055 ZAMOJGGUJLKRAR-UHFFFAOYSA-N 240.280 1.877 0 40 BDAB CC[C@H](CO)NC(=O)Nc1ccncc1C 96489236 ZLLKJSPVWJBXKB-SECBINFHSA-N 223.276 1.282 0 40 BDAB CN1Cc2ccccc2CC2(CCNCC2)C1=O 96243381 FIEJDAVUAKERFC-UHFFFAOYSA-N 244.338 1.571 0 40 BDAB O=C(CN1CCC(O)CC1)OCc1ccccc1 95629666 GBVZEOYVQKOMBO-UHFFFAOYSA-N 249.310 1.187 0 40 BDAB Nc1nn(C2CCCC2)c2nccnc12 95097572 GXGVIYSGYJABBS-UHFFFAOYSA-N 203.249 1.524 0 40 BDAB COC[C@H]1CN(C2CCCC2)Cc2c1cnn2C 248005960 CAADBDANYAYVHZ-LLVKDONJSA-N 249.358 1.908 0 40 BDAB COC[C@H]1CCOC12CN(c1ccc(C)nn1)C2 247889117 FCXUKFVYBFPTCW-LLVKDONJSA-N 249.314 1.027 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@H](N)C2 256052931 PFWPGTVCPOJKKL-AXTSPUMRSA-N 226.320 1.637 0 40 BDAB Cc1cnn(C)c1CNCCCOC(C)C 256052872 OZWVWPZIHQJJKL-UHFFFAOYSA-N 225.336 1.633 0 40 BDAB O=C(C1CCOCC1)N1C[C@H]2C[C@H]1CS2 575606080 BGHMZVQDMQERLG-VHSXEESVSA-N 227.329 1.129 0 40 BDAB COc1ccc(C2=NO[C@H](CN)C2)cc1F 83446117 GYNFZWWYGMMAQX-QMMMGPOBSA-N 224.235 1.286 0 40 BDAB in-vitro OCCN(Cc1csnn1)c1ccccc1 191970022 LEVIEWXAOHKVJI-UHFFFAOYSA-N 235.312 1.537 0 40 BDAB O=C(NC[C@H]1CCCS1)c1ccncc1F 98019123 YOIPBFLOFPAGNQ-MRVPVSSYSA-N 240.303 1.846 0 40 BDAB CCOC(=O)C[C@@H](C)N1[C@H]2CC[C@H]1CC(O)C2 238833227 AESFAZXEICLRIQ-VWYCJHECSA-N 241.331 1.316 0 40 BDAB in-vitro Cn1nc(C2CC=CC2)n(C2CC2)c1=O 585652094 WKMQYNWUUPASHA-UHFFFAOYSA-N 205.261 1.350 0 40 BDAB CCOc1n[nH]c(C)c1Br 5686462 JGEFVMSUMVPALJ-UHFFFAOYSA-N 205.055 1.879 0 40 BDAB C[C@H](N)C(=O)NCc1ccccc1Cl 11957428 FNJCPXUFBFZZCV-ZETCQYMHSA-N 212.680 1.303 0 40 BDAB C[C@@H](NN)c1ccc(Br)o1 161781619 AZVKIZUCQXPNCM-SCSAIBSYSA-N 205.055 1.566 0 40 BDAB C/C=C\Cc1n[nH]c(=O)c2c(C)n[nH]c12 5385917 CRQAKSUGUMPTTL-ARJAWSKDSA-N 204.233 1.073 0 40 BDAB CCOC(=O)/C=C/c1ccc(C(=O)OCC)[nH]1 1725236 AAJYCHBLTARBTA-SOFGYWHQSA-N 237.255 1.768 0 40 BDAB CCOC(=O)CSc1ccccc1N 2243480 NQTLLRXILJDONV-UHFFFAOYSA-N 211.286 1.924 0 40 BDAB COC(=O)[C@H](C(C)C)N1C[C@H](C)O[C@H](C)C1 22123364 MEEXDXMBRIFSPR-AXFHLTTASA-N 229.320 1.293 0 40 BDAB O=C(N[C@@H]1C[C@@H]2CNC[C@@H]2C1)c1ccco1 107746041 OETUXYYXKKXQRL-ILWJIGKKSA-N 220.272 1.007 0 40 BDAB O=C(O)Cc1cc2c(s1)CCCC2=O 34217152 OFTSHHYNGUYKLB-UHFFFAOYSA-N 210.254 1.894 0 40 BDAB CCc1ccc(CN2C[C@H](CO)CC2=O)cc1 234160167 NDVJUIRQLGLIGA-CYBMUJFWSA-N 233.311 1.590 0 40 BDAB CCN(Cc1csc(C)n1)S(C)(=O)=O 98013766 BIAAOUXHRWXFFX-UHFFFAOYSA-N 234.346 1.233 0 40 BDAB COc1c(N)ncnc1N1CCC[C@H](C2CC2)C1 656188659 NRZGNELXJKPHBE-JTQLQIEISA-N 248.330 1.694 0 40 BDAB O=C1CNC(=S)N1Cc1ccc(Cl)cc1 76854 TZLLCZXBMIFSSL-UHFFFAOYSA-N 240.715 1.557 0 40 BDAB CCOC(=O)CC1=CC(=O)Nc2cccnc2N1 1425520 IFMBLMATADCKRF-UHFFFAOYSA-N 247.254 1.283 0 40 BDAB NCc1cn(Cc2cccc(Cl)c2)nn1 50224503 WJGYTAMKAFJWFO-UHFFFAOYSA-N 222.679 1.439 0 40 BDAB O=C(/C=C/c1cccnc1)N1C[C@H]2C[C@H]1CO2 371744689 AXEKTJKRXWEKAN-HEKLCECKSA-N 230.267 1.095 0 40 BDAB Cc1ccccc1N=c1ccc(C#N)n[nH]1 396934809 CRAGXRWJQLGTCU-UHFFFAOYSA-N 210.240 1.822 0 40 BDAB O=C(CNc1ccc(F)c(F)c1F)NC1CC1 20044824 ARIONWTYGLYLBU-UHFFFAOYSA-N 244.216 1.794 0 40 BDAB NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 286828 LUCTZVVMLJWEBP-UHFFFAOYSA-N 247.220 1.266 0 40 BDAB COCc1cccc(C(=O)N2CCOCC2)c1 32747712 WSTQWNTUXACVEQ-UHFFFAOYSA-N 235.283 1.305 0 40 BDAB O=C(Nc1ccccc1)Nc1nc[nH]n1 12346684 UAGYEVRJKDMCFA-UHFFFAOYSA-N 203.205 1.449 0 40 BDAB COC(=O)[C@H](C)NC(=O)Nc1ccccc1F 536716 HYMBLDBPSJFVFA-ZETCQYMHSA-N 240.234 1.509 0 40 BDAB Cc1cccc([C@H]2NC(=O)NC2=O)c1C 61569581 WHGQHVIUBPUQLE-SECBINFHSA-N 204.229 1.184 0 40 BDAB in-vitro Cc1cc(C)nc(NC(=O)NCCCO)c1 97142997 IGQSVEOGYNLNQG-UHFFFAOYSA-N 223.276 1.202 0 40 BDAB O=C1NC(=O)[C@]2(CCC[C@H]2c2ccccc2)N1 1702672 DBNCOCOSCWVAGJ-GXFFZTMASA-N 230.267 1.532 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C(=O)CN1 2525343 KKQLTLKLQTZPJU-SNVBAGLBSA-N 204.273 1.007 0 40 BDAB O=C(Nc1nc[nH]n1)c1cc(F)cc(F)c1 23143240 ZPAYVCPJHJGRKH-UHFFFAOYSA-N 224.170 1.335 0 40 BDAB CCCCNC(=O)C(=O)NCCC1CCCC1 6647990 WBUZKTXUHCSIHI-UHFFFAOYSA-N 240.347 1.599 0 40 BDAB O=C(O)[C@H]1CC(Cl)=CC[C@H]1C(=O)O 6855076 HGJPJLDDSHYDAY-RITPCOANSA-N 204.609 1.305 0 40 BDAB Cc1ccc(CCN2CC[C@H](CO)C2)cc1 95430699 GTXCAYCQDFHSFX-AWEZNQCLSA-N 219.328 1.852 0 40 BDAB Cc1cc(NC(=O)N[C@H](C)C2CC2)n(C)n1 43433196 FUVGNQSPCAUVAZ-MRVPVSSYSA-N 222.292 1.649 0 40 BDAB O=C(C[C@@H]1CCCO1)NC1(C(=O)O)CCCC1 106909638 YUDGBVUMCPOASI-VIFPVBQESA-N 241.287 1.069 0 40 BDAB O=C(CCc1ccccc1O)Nc1cn[nH]c1 35237672 DXKFPFHRCBRLKQ-UHFFFAOYSA-N 231.255 1.687 0 40 BDAB CCCNC(=O)c1cccc(C(=O)O)c1 35347381 ZSXQJXAZWUQHFW-UHFFFAOYSA-N 207.229 1.525 0 40 BDAB in-vitro C[C@@H]1CNCCN1C(=O)c1cccs1 54370378 ZXBAZKIDQGDEAA-MRVPVSSYSA-N 210.302 1.182 0 40 BDAB OC1[C@H]2COC[C@H]1CN(Cc1ccccc1)C2 100190032 FCQHVMVLHYLCFT-CHWSQXEVSA-N 233.311 1.126 0 40 BDAB CCn1cnnc1S[C@H]1C[C@H](C)OC1=O 58173262 LOPDBEJLKCXESI-BQBZGAKWSA-N 227.289 1.094 0 40 BDAB Cc1ccc(-n2nnc(C(N)=O)c2C)cc1C 20467849 NINFGGKIXLGPOQ-UHFFFAOYSA-N 230.271 1.291 0 40 BDAB CC(C)c1cc(C(=O)NCC(=O)C2CC2)on1 95458507 IMOUQAVJXQUSSR-UHFFFAOYSA-N 236.271 1.507 0 40 BDAB CCCn1nc(C(=O)NCC2CCC2)ccc1=O 48187099 ZZEAASKSQDXTAU-UHFFFAOYSA-N 249.314 1.183 0 40 BDAB C=CC(=O)Nc1ccc(OCC)c(CO)c1 37901690 DVKJJPNTGKIAKS-UHFFFAOYSA-N 221.256 1.702 0 40 BDAB in-vitro COC(=O)[C@H](Br)CCCCl 59046172 HFRNWXMIMIPGQB-RXMQYKEDSA-N 229.501 1.942 0 40 BDAB N[C@H]1CCN(c2ccccc2Cl)C1=O 38284827 VDSDJJOPJXUSMV-QMMMGPOBSA-N 210.664 1.404 0 40 BDAB in-vitro COc1ccc(CC(=O)N2CCCNCC2)cc1 19401532 JDJCFRZHFPORNR-UHFFFAOYSA-N 248.326 1.060 0 40 BDAB CCS(=O)(=O)N[C@H]1CCc2ccccc21 48903955 HQDVZDYJONIGQQ-NSHDSACASA-N 225.313 1.613 0 40 BDAB CCc1nc2[nH]nc(N)c2c2c1CCCC2 4043017 UCECWXPFHBLFFB-UHFFFAOYSA-N 216.288 1.981 0 40 BDAB C[C@@H](c1nc(-c2cccs2)no1)n1cncn1 19789565 CIYBQPLYOQEZQX-ZETCQYMHSA-N 247.283 1.999 0 40 BDAB CN(Cc1nnc2n1CCC2)C(=O)c1ccco1 65398723 BMJBSGDGPBRKDN-UHFFFAOYSA-N 246.270 1.090 0 40 BDAB CC[C@H](C)n1c(=O)[nH]c2ccccc2c1=O 42656842 RKAHDENFDWMHKI-QMMMGPOBSA-N 218.256 1.661 0 40 BDAB FC(F)(F)c1cc(Cl)c2nnnn2c1 5425807 UWNJTVLMYLXZPU-UHFFFAOYSA-N 222.557 1.797 0 40 BDAB Cc1ccc2nc(S[C@H](C)C(N)=O)[nH]c2c1 6506699 FZGJIWNCLUGBOB-SSDOTTSWSA-N 235.312 1.837 0 40 BDAB Cc1c(C(=O)O)nn(C)c1Br 96509875 QOLBTIVDPGFOIO-UHFFFAOYSA-N 219.038 1.189 0 40 BDAB in-vitro CC(C)Cc1cc(C(=O)NC2CC2)n[nH]1 96605628 XDIZYOQCPYENLW-UHFFFAOYSA-N 207.277 1.500 0 40 BDAB CN(C)C[C@H]1CCCCN1C(=O)c1ccccn1 69845041 BWTXRTRNKATACV-GFCCVEGCSA-N 247.342 1.638 0 40 BDAB C/C=C/COC(=O)CNC(=O)c1cccs1 84136263 DZFQDECLNKRACH-NSCUHMNNSA-N 239.296 1.597 0 40 BDAB c1cn(-c2ncnc3sccc23)cn1 8777197 DTGXWTZDPVSRAR-UHFFFAOYSA-N 202.242 1.877 0 40 BDAB Cc1cc2[nH]c(=O)cc(CC(=O)O)c2cc1C 26439102 BNCXBZHRSOVDGA-UHFFFAOYSA-N 231.251 1.772 0 40 BDAB C[C@H](O)CNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 97178363 GJXRRXCAGBDQNA-AXTRIDKLSA-N 237.274 1.426 0 40 BDAB CC[C@@H]1CCC[C@H]1NC(=O)N(C)CC[C@@H](C)O 95971279 GLPYYMXOCRBNDK-IJLUTSLNSA-N 242.363 1.977 0 40 BDAB CSC[C@H](C)NC(=O)N1CCO[C@@H](C)[C@H]1C 89919898 CCKDOKQYAZKVSO-AEJSXWLSSA-N 246.376 1.557 0 40 BDAB Cc1nc(C(=O)Nc2ccccc2C(=O)O)co1 226106803 QTPSGOLESSTKOQ-UHFFFAOYSA-N 246.222 1.934 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)[C@H]1CCCO1 32828199 GTDILQFOXFWXSZ-ZYHUDNBSSA-N 249.314 1.093 0 40 BDAB COc1cc2c(cc1O)[C@@H](O)CN(C)[C@@H]2C 3847404 QYKJYRWPFATDSA-HQJQHLMTSA-N 223.272 1.441 0 40 BDAB biogenic CC(=O)NC[C@@H]1c2ccccc2CCN1C(C)=O 3845805 ITQJHABMRIOIRQ-CQSZACIVSA-N 246.310 1.268 0 40 BDAB biogenic CCN1Cc2nc(SC)ncc2C1=O 526059754 KTULNSKGFIHYGM-UHFFFAOYSA-N 209.274 1.174 0 40 BDAB CCc1ccc(O[C@@H]2CCCNC2)nc1 536952208 OCLAVVPYXMZICA-LLVKDONJSA-N 206.289 1.775 0 40 BDAB Cc1cc(Cl)nc(N2CC[C@@H](O)C2)n1 72203396 MWARHQSDSCRVOY-SSDOTTSWSA-N 213.668 1.009 0 40 BDAB OCC1CCN(c2ccnc(Cl)n2)CC1 38579655 NNZZCHRTFIIRDO-UHFFFAOYSA-N 227.695 1.339 0 40 BDAB CC[C@@H](C)[C@@H](NCc1cnc(C)nc1)C(=O)O 218752408 BHRVIWOFBZJKIJ-LDYMZIIASA-N 237.303 1.374 0 40 BDAB O=C(O)[C@@H]1CCCCN1c1ncc(F)cn1 72203016 UZYWQPXJNMHOAV-QMMMGPOBSA-N 225.223 1.059 0 40 BDAB O=C1CN(Cc2ccccc2)CCCN1 39193234 YHCGNYXQOQMCLW-UHFFFAOYSA-N 204.273 1.009 0 40 BDAB CC[C@H](C)[C@H](Nc1ccc(N)cc1N)C(=O)O 71782954 JGIKEBHAJAQFNZ-CPCISQLKSA-N 237.303 1.762 0 40 BDAB COCCNC(=O)CSc1ccc(O)cc1 38078774 HXBDMQODRXFSLK-UHFFFAOYSA-N 241.312 1.247 0 40 BDAB CCN(C)c1cc(C)c(C(=O)OC)cn1 72223226 WUJHNKDOMAZELO-UHFFFAOYSA-N 208.261 1.633 0 40 BDAB CC(=O)N[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 85398672 CSFATJKXDPFPRR-RYUDHWBXSA-N 209.289 1.660 0 40 BDAB O=C(CC[C@@H]1CCCO1)Nc1cccnc1 40508722 PMMZXXCEBMFITO-NSHDSACASA-N 220.272 1.979 0 40 BDAB CCCN1CCCN(C(=O)C(C)C)CC1=O 195577757 VVRKLHPNOCIYKS-UHFFFAOYSA-N 226.320 1.113 0 40 BDAB CCOCCNC(=O)c1ccc2c(c1)OCO2 49536046 FQCZAKIURZYXRT-UHFFFAOYSA-N 237.255 1.182 0 40 BDAB CN(CC(N)=O)Cc1cccc(C(F)(F)F)c1 47629405 BZRIXJWYJYRUPM-UHFFFAOYSA-N 246.232 1.623 0 40 BDAB CC[C@H](c1ccncc1)N(C)S(C)(=O)=O 89947969 NUVBAWZPTDXHML-SNVBAGLBSA-N 228.317 1.424 0 40 BDAB C[C@@H]1NCCC[C@@H]1C(=O)N1CCCCC1 87122054 HYNWCGPXMNVYNI-QWRGUYRKSA-N 210.321 1.387 0 40 BDAB COc1cccc(C(=O)NC(C)(C)C)n1 82317166 ICPWUTNDHCGTHH-UHFFFAOYSA-N 208.261 1.619 0 40 BDAB CN1CCCCC12CCN(c1ncccn1)CC2 96217546 BYJLKOQTGKBQJQ-UHFFFAOYSA-N 246.358 1.931 0 40 BDAB COc1ccc([C@@H](N)c2n[nH]c(C3CC3)n2)cc1 95533733 JOOJMUCGKFJAGZ-LLVKDONJSA-N 244.298 1.739 0 40 BDAB CCCC(=O)Nc1cc(C(=O)OCC)n[nH]1 96495948 QUNMZCCQILPWOA-UHFFFAOYSA-N 225.248 1.325 0 40 BDAB Cc1noc(C)c1CCN1CCCC[C@@H]1CN 96523592 YGNXHYFQHCYZKL-GFCCVEGCSA-N 237.347 1.647 0 40 BDAB O=C(CSC1CCOCC1)N1CCCCC1 95439489 NHHHUFRMBRQVBQ-UHFFFAOYSA-N 243.372 1.911 0 40 BDAB Cc1c2c(cc3c1[C@@H](O)CN(C)C3)OCO2 96171903 NDWDKKMPLUOFFN-VIFPVBQESA-N 221.256 1.203 0 40 BDAB CCS(=O)(=O)[C@](C)(Cl)C(=O)C(C)(C)C 96518375 CQZJQTYFDOKLOX-VIFPVBQESA-N 240.752 1.991 0 40 BDAB O=C1C[C@@]2(CCNC2)CN1c1cccc(F)c1 96100170 CZLDUOWXMFKFBY-CYBMUJFWSA-N 234.274 1.542 0 40 BDAB COC(=O)c1cc(C)nc2c1cnn2C 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Cn1ccc(NC(=O)c2ccncc2)n1 24473477 KJOWUKZMDAMQHR-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CCOc1c(CNCCO)cccc1OC 8253466 WDTMAHMSHDMJQQ-UHFFFAOYSA-N 225.288 1.176 0 40 BDAB O=C(NCCc1ccccc1)c1ncccn1 56906697 YGYOPQMUINCFKE-UHFFFAOYSA-N 227.267 1.449 0 40 BDAB CCCN(CCC)CN1C(=O)CSC1=O 55107172 YFXBWXIUAFBENO-UHFFFAOYSA-N 230.333 1.761 0 40 BDAB C[C@@H](C(=O)NOCc1ccccc1)n1cccn1 45056932 IOBIOHQDCGYPKV-NSHDSACASA-N 245.282 1.692 0 40 BDAB CO[C@@]12C=CC=C[C@@H]3C=C[C@H]1NC(=O)[C@@]32C 104280999 IUBJEMUJGXQKKV-WFFHOREQSA-N 217.268 1.188 0 40 BDAB CN1CCN(C[C@H]2CCOC2)Cc2cccnc21 107214627 CSYFYGNWCSOHCY-GFCCVEGCSA-N 247.342 1.370 0 40 BDAB Nc1c(-c2cccnc2)nc2ccccn12 36221998 YNBXOLRBDZPWDW-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB in-vitro Cc1csc(NC(=O)[C@@H](C)n2cncn2)n1 29779334 AQCVPMASBUFLIJ-SSDOTTSWSA-N 237.288 1.243 0 40 BDAB COC(=O)c1cc(C)nc2c1c(C1CC1)nn2C 2741251 KFLKYTKHPDSICC-UHFFFAOYSA-N 245.282 1.941 0 40 BDAB Cc1cn([C@H](C)C(=O)O)nc1C(F)F 408715754 DFCLZQMVGGVCHH-RXMQYKEDSA-N 204.176 1.775 0 40 BDAB CN(C)CC(=O)Nc1ccc2cn[nH]c2c1 4025515 JCNNPEHIZRBKFC-UHFFFAOYSA-N 218.260 1.063 0 40 BDAB Cc1cccnc1NC(=O)c1ccc[n+]([O-])c1 22023993 KYTCEXBCGIFCOP-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB NS(=O)(=O)c1ccc2cccc3c2c1CC3 5234725 ADFSEHFHQLEPIP-UHFFFAOYSA-N 233.292 1.586 0 40 BDAB Nc1[nH]ncc1C(=O)Nc1ccc(Cl)cc1 9238215 ILHMWNROBILTRG-UHFFFAOYSA-N 236.662 1.898 0 40 BDAB COc1cc(CO)cc(OC)c1OC(F)F 14116105 AJKLTOVJTFIMSH-UHFFFAOYSA-N 234.198 1.798 0 40 BDAB CNC(=O)c1cc2ccccc2cc1O 4591517 DXJYXGPBSUWBLX-UHFFFAOYSA-N 201.225 1.905 0 40 BDAB N[C@H]1C(=O)Nc2c1ccc(Cl)c2Cl 90225630 VYGMENDYHGYLGS-ZCFIWIBFSA-N 217.055 1.945 0 40 BDAB in-vitro O=C(O)[C@@H]1O[C@@H]1c1ccc(Br)cc1 67801470 ZKCWMIQZGVVZPR-HTQZYQBOSA-N 243.056 1.974 0 40 BDAB Cc1[nH]c2ccccc2c1C(=O)O[C@H](C)C(N)=O 16296108 GXVADFABLLSZEJ-MRVPVSSYSA-N 246.266 1.507 0 40 BDAB CSc1ccc(CN(C)CCC(N)=O)cc1 16378536 LXUIYBSLJFFVHF-UHFFFAOYSA-N 238.356 1.716 0 40 BDAB Cc1ccccc1C(C)(C)CNC(=O)CN 83910283 CABCXIHTLNRYPL-UHFFFAOYSA-N 220.316 1.348 0 40 BDAB C[C@@H](Nc1ccccn1)C(=O)NC(C)(C)C 83927611 JPOLRFYDJWWIBF-SECBINFHSA-N 221.304 1.797 0 40 BDAB Cc1noc(C)c1NC(=O)c1ccccn1 84025581 FGMYTEJZRHXBPM-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB CCOc1cc(N2CCc3[nH]ncc3C2)ncn1 97163533 QBEGAHZSSNFHLZ-UHFFFAOYSA-N 245.286 1.161 0 40 BDAB COc1cccc(C2=CCN(CC(N)=O)CC2)c1 89469686 LHNSLTAFEGVMSU-UHFFFAOYSA-N 246.310 1.270 0 40 BDAB Cc1ccoc1C(=O)N(C)Cc1cnn(C)c1 25048400 SIZXNSHLQGTRCK-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB O=C(O)[C@H]1CS[C@@H](C2CCCC2)N1 35572345 WPLZIGHQZCIPCK-SFYZADRCSA-N 201.291 1.292 0 40 BDAB COC(=O)[C@@H]1C[C@@H](Sc2ccccc2)CN1 34212673 FLFNOZCQDVFYBU-MNOVXSKESA-N 237.324 1.682 0 40 BDAB OCCOC[C@@H]1CCCN(Cc2ccccc2)C1 79390546 QRSIIMZBNQMNLA-OAHLLOKOSA-N 249.354 1.908 0 40 BDAB O=C1N[C@H](O)c2cc(Br)ccc21 35940307 TVBQCEKYWVTSSG-MRVPVSSYSA-N 228.045 1.183 0 40 BDAB COC[C@@H](O)CN1CCCC[C@H]1C(C)C 71910303 LTOHRHQKQDQRDC-RYUDHWBXSA-N 215.337 1.504 0 40 BDAB COC(=O)[C@H]1[C@@H]2CC[C@@]1(C(=O)OC)C2(C)C 218261630 LIDAMWABDWTFGS-JOAULVNJSA-N 226.272 1.385 0 40 BDAB COC(=O)[C@]1(N)CCc2ccccc2C1 37460399 YTHRSEHMUAHYOU-LBPRGKRZSA-N 205.257 1.046 0 40 BDAB COc1cccc(-n2nnnc2Cl)c1 72226017 UHAKTKWEXKSHTQ-UHFFFAOYSA-N 210.624 1.324 0 40 BDAB CCN(CC)CCNC[C@@H]1CCCOC1 38045934 RPEIOYHLXUHADF-LBPRGKRZSA-N 214.353 1.344 0 40 BDAB CCCn1nc(C)c(CN(C)C[C@@H](C)O)c1C 130709857 SHQHSTYIQNOPSW-SNVBAGLBSA-N 239.363 1.723 0 40 BDAB Nc1ccc(OCC2CCOCC2)nc1 40447831 HPGJVSVJOMXDFW-UHFFFAOYSA-N 208.261 1.469 0 40 BDAB CCN(CC)c1c(N)cc(C(N)=O)cc1Cl 70462228 IUMSBEVBNRNIKA-UHFFFAOYSA-N 241.722 1.867 0 40 BDAB CCOC(=O)c1ccc(-c2cncnc2)o1 45028408 RMBIEMXDXADZAU-UHFFFAOYSA-N 218.212 1.913 0 40 BDAB CC(C)c1ncc(C2=NO[C@](C)(C(=O)O)C2)cn1 226082173 SCPOFACTCSYQKV-LBPRGKRZSA-N 249.270 1.568 0 40 BDAB CC(C)c1ccc(N2C(=O)[C@H](N)[C@H]2C)cc1 225776104 ZFJRRHWMTSTSBR-BXKDBHETSA-N 218.300 1.872 0 40 BDAB COC(=O)CCc1cccc(OC)c1F 84932455 DLHMNLVJFSPWFO-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB CCN1CCN(c2cc(Cl)ncn2)C[C@@H]1C 82485495 IUGCGTHWIPOSIF-VIFPVBQESA-N 240.738 1.660 0 40 BDAB COc1cccc(CCCN2CC[C@H](N)C2)c1 96523489 GMAMMKSADRNOBM-ZDUSSCGKSA-N 234.343 1.661 0 40 BDAB NC(=O)c1ncc(Br)cc1Cl 142701413 IBGMXKTYUYHMEJ-UHFFFAOYSA-N 235.468 1.596 0 40 BDAB CCc1ccc([C@@H]2[C@@H](N)C(=O)N2CC)cc1 96526064 YRKHJPRRLUVKIE-VXGBXAGGSA-N 218.300 1.480 0 40 BDAB Cc1ccc(CN2C(=O)CNC2=O)cc1 98063828 DQSYRAMENYOQIK-UHFFFAOYSA-N 204.229 1.047 0 40 BDAB Cc1nc([C@@](C)(N)CC(=O)O)cs1 96300624 VFKAXIZSOTWJST-QMMMGPOBSA-N 200.263 1.100 0 40 BDAB CC[C@@H]1CC[C@H](C)N(S(=O)(=O)C2COC2)C1 334654065 FFDWOAQPZANSOX-VHSXEESVSA-N 247.360 1.226 0 40 BDAB CCOC(=O)C1=NN(c2ccc(C)cc2)CC1=O 96837590 VEAXJLKUTUFUDO-UHFFFAOYSA-N 246.266 1.303 0 40 BDAB CONC(=O)NCCOCCc1ccccc1 96410456 WTJYADFMDJYWTQ-UHFFFAOYSA-N 238.287 1.106 0 40 BDAB N[C@H](CN1CCC[C@H]1CO)c1ccccc1 242495501 GFVQRGJVAZDQEI-QWHCGFSZSA-N 220.316 1.143 0 40 BDAB CCN1CN(Cc2c(C)nsc2C)CC1=O 567910972 KGEUGDUFDQHKAZ-UHFFFAOYSA-N 239.344 1.382 0 40 BDAB O=C(C1CC1)N1C[C@@H]2[C@@H](CCC2(F)F)C1 575607506 PLHMCCNODOCHOR-DTWKUNHWSA-N 215.243 1.900 0 40 BDAB O=Cc1c(Cl)cnn1CC(F)(F)F 685936226 LJERYHNZBIUAIB-UHFFFAOYSA-N 212.558 1.911 0 40 BDAB C[C@@H]1CC[C@@H](C(N)=O)CN1CCc1ccccc1 71897062 ROGFJQVUPABKGE-TZMCWYRMSA-N 246.354 1.815 0 40 BDAB CCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 57464767 DOWKCHLVJKJWBO-LPEHRKFASA-N 219.350 1.750 0 40 BDAB COC(=O)c1ccnc(OC(F)F)c1 167782911 YQZJQGVVANWHLX-UHFFFAOYSA-N 203.144 1.470 0 40 BDAB O=S(=O)(c1ccc(O)c(F)c1)C(F)(F)F 91252540 YVMVYIUBSGCSGI-UHFFFAOYSA-N 244.165 1.825 0 40 BDAB Cc1nn(C)c2ncc(C(N)=O)c(Cl)c12 161008 PBNJVZMMMDZVIA-UHFFFAOYSA-N 224.651 1.029 0 40 BDAB Nc1cc(C(=O)N2CCCCCC2)[nH]n1 70646800 UYKZOXIMYWWCLI-UHFFFAOYSA-N 208.265 1.008 0 40 BDAB CCc1ncnc(N2CC[C@H](CF)C2)c1F 882841491 XNQQCCXCJNVYBG-MRVPVSSYSA-N 227.258 1.974 0 40 BDAB O=C(O)[C@@H](O)c1ccc(O)c2ccsc12 38339519 UDWWLZPFOGNOJD-QMMMGPOBSA-N 224.237 1.725 0 40 BDAB Cc1nsc(OC[C@@H]2CCCN2C)n1 585652772 VYSAGUQMRQWAET-QMMMGPOBSA-N 213.306 1.320 0 40 BDAB CCOCCNC(=O)c1cccnc1Cl 35216904 RLQPMOIHGOEDJX-UHFFFAOYSA-N 228.679 1.501 0 40 BDAB O=C(COc1ccccc1)Nc1cn[nH]c1 35237553 JEOUPZNBWMDGQU-UHFFFAOYSA-N 217.228 1.427 0 40 BDAB CCN(CC)S(=O)(=O)c1ccc(=S)[nH]c1 12476065 TZFBNECUDBBASL-UHFFFAOYSA-N 246.357 1.775 0 40 BDAB COc1ccc(/C=C/C(C(=O)O)C(=O)O)cc1 1628957 JPOMTDIRVKNQCX-QPJJXVBHSA-N 236.223 1.494 0 40 BDAB Cc1cccn2cc(CC(N)=S)nc12 36221916 GILWIYUSVCPSAX-UHFFFAOYSA-N 205.286 1.471 0 40 BDAB in-vitro COc1ccc(Br)c(CNN)c1 19430454 RRWGXZQCDBRCRP-UHFFFAOYSA-N 231.093 1.421 0 40 BDAB C[C@@H]1[C@H](NCCO)C[C@H]1c1ccccc1 108333193 GCUJBNIVAOTURQ-CYZMBNFOSA-N 205.301 1.761 0 40 BDAB CCC(CC)[C@H](C(=O)O)N1CCOCC1 41049882 TXDUCGUOBULJKP-SNVBAGLBSA-N 215.293 1.208 0 40 BDAB biogenic,in-vitro CC1CCC(NC(=O)c2nccnc2N)CC1 13003578 QZSVPLQNURVHLL-UHFFFAOYSA-N 234.303 1.367 0 40 BDAB c1cc([C@@H]2CCCN(Cc3cc[nH]n3)C2)ncn1 257326436 WXFIBTLLQMVWJB-LLVKDONJSA-N 243.314 1.579 0 40 BDAB CCOC(=O)Cn1nnc(-c2cccc(C)c2)n1 1424506 BZDTVZBRZLZQAX-UHFFFAOYSA-N 246.270 1.212 0 40 BDAB CCN1CC[C@]12CCN(C(=O)c1cc[nH]c1)C2 2055750533 AWMSFUBPMNGJRH-ZDUSSCGKSA-N 233.315 1.325 0 40 BDAB COCCSc1nncn1Cc1ccco1 40480319 FPZWUTCTUNEPGO-UHFFFAOYSA-N 239.300 1.658 0 40 BDAB CC(=O)c1c(C)n(O)c2cc(C)ccc2[n+]1=O 100613275 GEYZSVYVFNPJRA-UHFFFAOYSA-N 233.247 1.613 0 40 BDAB Cc1ccnc(SC[C@H]2CCCN2)n1 51332207 GDPGVFXOWMFOIO-SECBINFHSA-N 209.318 1.629 0 40 BDAB Cc1nc(SCCC(=O)O)oc1C 51449962 NIAHNJWALRMITM-UHFFFAOYSA-N 201.247 1.858 0 40 BDAB COc1ccc2c(ccn2CC(=O)NC2CC2)c1 20744864 SRDMJLXPAFNZEZ-UHFFFAOYSA-N 244.294 1.929 0 40 BDAB CCc1c(O)[nH]c2cc(OC)ccc2c1=O 344028 YKDQPUXVFDARIG-UHFFFAOYSA-N 219.240 1.805 0 40 BDAB Cn1cc([S@@](C)=O)c(=O)c2ccc(F)cc21 5432 UYGONJYYUKVHDD-INIZCTEOSA-N 239.271 1.415 0 40 BDAB investigational CC1CCN(CCNC(=O)[C@H]2CCCO2)CC1 46956510 JAWQFHWKAMHFLC-GFCCVEGCSA-N 240.347 1.014 0 40 BDAB CC[C@](C)(NC(C)=O)C(=O)NC1CCCCC1 246518 CLONPITZFUZMDF-ZDUSSCGKSA-N 240.347 1.740 0 40 BDAB CN(C)CCCSCCCN(C)C 1691456 ZPQHMXNVQKBZQW-UHFFFAOYSA-N 204.383 1.623 0 40 BDAB O=C1NC(=O)[C@@]2(CCC[C@@H]2c2ccccc2)N1 1702673 DBNCOCOSCWVAGJ-MFKMUULPSA-N 230.267 1.532 0 40 BDAB CCNC[C@H](O)COc1ccc(C)cc1OC 3117204 GLLCAPGOMRQWDH-NSHDSACASA-N 239.315 1.353 0 40 BDAB CC(=O)NCCc1ccc(CCNC(C)=O)cc1 3845556 BRZRAOIYUZWYFR-UHFFFAOYSA-N 248.326 1.044 0 40 BDAB biogenic CC1(C)CCCC2=C1C[C@H]1C(=O)N(N)C(=O)[C@H]1C2 4855437 OEZYZXPAGAUGSX-VHSXEESVSA-N 248.326 1.762 0 40 BDAB COC(=O)[C@@H](C)Oc1ccc(OC#N)cc1 6442720 YGFWFXNHAHYMGB-MRVPVSSYSA-N 221.212 1.487 0 40 BDAB CCONC(=O)[C@@H]1C[C@H]1c1ccccc1F 58477010 MTQHHQCOKDUHSI-VHSXEESVSA-N 223.247 1.997 0 40 BDAB CC(C)C(=O)NC(=S)NC1CCCC1 9140350 UZORRSJFSJPLGH-UHFFFAOYSA-N 214.334 1.576 0 40 BDAB C[C@H]1COCCN1c1ncnc2ccsc12 25504251 KVPMDJKYXQAYJA-QMMMGPOBSA-N 235.312 1.916 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](N)C[C@@H](F)C1 107260511 QHVIBSNJHHGNCZ-SFYZADRCSA-N 218.272 1.293 0 40 BDAB O=C1Nc2cccc(C(F)(F)F)c2C1=O 26894306 RHIANQJNIOBETN-UHFFFAOYSA-N 215.130 1.840 0 40 BDAB in-vitro Cc1ccsc1C(=O)OCC(=O)NC1CC1 3271158 ZHBLDPXRPFTALY-UHFFFAOYSA-N 239.296 1.492 0 40 BDAB OC[C@@H]1CCCN1c1nccc(C(F)(F)F)n1 110263769 ITYRCCYQILPCHO-ZETCQYMHSA-N 247.220 1.457 0 40 BDAB COC(=O)/C=C1/CCCC[C@@]1(C)C(=O)OC 104339695 OTDLYYXSXCTALE-JLVNDZCYSA-N 226.272 1.839 0 40 BDAB CCCN(CCC)C(=O)c1cnn(C)c1 58300071 YYQPFSGDRZFYFP-UHFFFAOYSA-N 209.293 1.682 0 40 BDAB CCn1cc(CNCCCOC(C)C)cn1 112095465 GHEXCFWHQXBFJD-UHFFFAOYSA-N 225.336 1.808 0 40 BDAB COc1ccc(C)cc1-n1cc(C(=O)O)nn1 20216571 DRZZKAKDYYACKF-UHFFFAOYSA-N 233.227 1.283 0 40 BDAB CC(C)SCC(=O)NC1CCN(C)CC1 48343612 RHHWJJKBWZBJOZ-UHFFFAOYSA-N 230.377 1.338 0 40 BDAB O=C(O)c1cnn2c(-c3ccco3)ccnc12 2537088 NQUFOVSCCDKNAV-UHFFFAOYSA-N 229.195 1.688 0 40 BDAB CCOC[C@H]1COCCC12CCNCC2 306127869 GJQIUCRTZSXQIO-NSHDSACASA-N 213.321 1.429 0 40 BDAB Cc1occc1CN(C)C(=O)c1ccc[nH]c1=O 49251996 IQSXEYKVXXCMMM-UHFFFAOYSA-N 246.266 1.549 0 40 BDAB Cc1c(S(N)(=O)=O)c2ccccc2n1C 71531688 ZVNGARBMYKQLJE-UHFFFAOYSA-N 224.285 1.134 0 40 BDAB CC[C@H](C)NC(=O)CSc1nnc(N)s1 4520741 GJPVRXVTZKPXPO-YFKPBYRVSA-N 246.361 1.127 0 40 BDAB CCOC(=O)/C=C\c1ccc(O)c(OC)c1 14488535 ATJVZXXHKSYELS-ALCCZGGFSA-N 222.240 1.977 0 40 BDAB in-vitro Cc1ccccc1CN(C)[C@@H](C)C(N)=O 7680794 PKYFCFSMLQNUBO-JTQLQIEISA-N 206.289 1.301 0 40 BDAB O=C(O)CCc1nc(-c2ccoc2)no1 68577271 SDHOVKREXIVDMG-UHFFFAOYSA-N 208.173 1.347 0 40 BDAB in-vitro CN1C(=O)C[C@H](CO)[C@H]1c1cccs1 68576714 RTHQEAACQDKXIN-XCBNKYQSSA-N 211.286 1.260 0 40 BDAB in-vitro CC1CCN(C(=O)CS[C@H](C)CCO)CC1 83812565 AJVPABAGVROOGG-LLVKDONJSA-N 245.388 1.749 0 40 BDAB CC[C@H]1CCCCN1CC(=O)N1CCOCC1 69537247 SQBSGIBONFQUHG-LBPRGKRZSA-N 240.347 1.110 0 40 BDAB Cc1cc(C)cc([C@@H](C)NS(C)(=O)=O)c1 98009531 PJWNBGGELBWPLA-SNVBAGLBSA-N 227.329 1.914 0 40 BDAB C[C@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1 73657444 LZDVHMLKYPUGAN-VHSXEESVSA-N 228.336 1.994 0 40 BDAB O=c1[nH]c(=O)n([C@@H]2C=CCCC2)cc1Cl 85253229 ZHZOBVNMXRPPOY-SSDOTTSWSA-N 226.663 1.471 0 40 BDAB Cc1cncc(C(=O)N2CCC[C@@H](C)[C@H]2CN)c1 88451723 WPVFLEOCHIBPPL-DGCLKSJQSA-N 247.342 1.589 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](C)C2)c(=O)[nH]1 75118320 JNWNUCVTVDOWBN-SECBINFHSA-N 234.299 1.555 0 40 BDAB c1ccc(CNC[C@H]2CCCn3ccnc32)nc1 89883751 WQWAZJAJOIEZMS-GFCCVEGCSA-N 242.326 1.945 0 40 BDAB CC(C)COc1ccc([C@@H](O)CN)cc1 32012236 ZVJVTRCHTXNKIV-LBPRGKRZSA-N 209.289 1.714 0 40 BDAB CCN1CCN(c2cc(C)c(CNC)cn2)CC1 72223640 FYERMGVIIMLMIB-UHFFFAOYSA-N 248.374 1.251 0 40 BDAB Cc1c[nH]nc1[C@H]1CCCN(c2ncccn2)C1 72357236 IKBNABUXXMKKTO-NSHDSACASA-N 243.314 1.892 0 40 BDAB CCSCCN1CCN(C(C)C)CC1 78031246 FRLCCRNANIMMEW-UHFFFAOYSA-N 216.394 1.766 0 40 BDAB CCOc1ccccc1-n1nc(C(=O)O)cc1O 217703454 RNANXWDYUGBNQD-UHFFFAOYSA-N 248.238 1.675 0 40 BDAB CN(Cc1ccc(Cl)cc1Cl)C(=O)CN 37804993 ILYWHUHPLPBERR-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C21OCCO1 34428171 FMRXYMYIRCZQJV-KWQFWETISA-N 210.273 1.755 0 40 BDAB NNc1nc(Cl)nn1Cc1ccccc1 49538518 NXXNMBPVFUSKQK-UHFFFAOYSA-N 223.667 1.265 0 40 BDAB CCN(C)S(=O)(=O)c1cnccc1S 72210638 YOMDFMIRFGBABH-UHFFFAOYSA-N 232.330 1.011 0 40 BDAB COc1ccccc1Nc1ncc(N)cn1 40455413 AZYQUTFALLPFIJ-UHFFFAOYSA-N 216.244 1.811 0 40 BDAB O[C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1 43464217 SPGXUFKNDPJPAX-SCSAIBSYSA-N 206.167 1.278 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNC[C@H]1CF 88343827 ZXGCINTUKGZONR-SFYZADRCSA-N 218.272 1.069 0 40 BDAB Cc1nc(C2CC2)ncc1C(=O)N1CCCC1 222566636 BNYIHBNNDCSMEK-UHFFFAOYSA-N 231.299 1.898 0 40 BDAB CN1C[C@H](c2ccc(F)cc2)[C@@H](CO)C1 141681377 ZMPBLBRIIUTUJO-ZYHUDNBSSA-N 209.264 1.463 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1ccc(N)cc1 96519393 COYCBDFBZCITEF-KCJUWKMLSA-N 243.328 1.125 0 40 BDAB CO[C@@H]1C[C@H]2C[C@H]1CN2c1ncccn1 247923691 CVEHVWZQUCFCQQ-IVZWLZJFSA-N 205.261 1.090 0 40 BDAB Cc1ccncc1[C@H](C)O[C@@H]1CCNC1 252478586 APXUOFVCOGKFOI-WDEREUQCSA-N 206.289 1.830 0 40 BDAB FC(F)(F)c1[nH]nc2c1CC[C@H]1CNC[C@H]21 257257626 KQLVWBMMYFWVPI-FSPLSTOPSA-N 231.221 1.678 0 40 BDAB CCCCCOCc1nn(C)cc1C(=O)O 575441575 WUTCXOMPBUFBQJ-UHFFFAOYSA-N 226.276 1.825 0 40 BDAB O=C(O)CCCn1nccc1C(F)F 685936744 UZWGSKBUYUBDBU-UHFFFAOYSA-N 204.176 1.686 0 40 BDAB CCC(=O)NC[C@@H](Cc1ccccc1)N(C)C 57287886 SWFMLKJUYBVJKN-CYBMUJFWSA-N 234.343 1.686 0 40 BDAB COCCN[C@H](c1nc(C)no1)C(C)C 95987493 ZSNMEGJDLAEDTL-VIFPVBQESA-N 213.281 1.311 0 40 BDAB O=C(Nc1ccncc1)C(=O)NC1CCCC1 10327002 WMITYLRGKAFNEV-UHFFFAOYSA-N 233.271 1.079 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)cc1 5476106 JACHPBYWCSHIBK-UHFFFAOYSA-N 203.238 1.587 0 40 BDAB CC[C@@H](CO)NCc1ccccc1OC 5907678 CYMCBJLCVNROQG-NSHDSACASA-N 209.289 1.556 0 40 BDAB O=C(Nc1ccccc1)C(=O)N1CCCC1 15776344 SBFOQYVYXHHOJI-UHFFFAOYSA-N 218.256 1.248 0 40 BDAB CCC(=O)O[C@H]1CC[C@@H](OC(=O)CC)C1 17313589 VUIGAUUBSDYJLT-DTORHVGOSA-N 214.261 1.814 0 40 BDAB COc1ccc(C2=Nn3cnnc3SC2)cc1 19809802 NEKGYHANNKHDKU-UHFFFAOYSA-N 246.295 1.645 0 40 BDAB C/C=C(\C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 1714542 NCVHDTCOFYKMMM-ZRQQLDRUSA-N 224.260 1.057 0 40 BDAB O=C(C1CCC1)N1CC[C@H](Oc2ccncn2)C1 575606726 RRWVOOGFTOUBBJ-NSHDSACASA-N 247.298 1.256 0 40 BDAB CSc1nccc(N[C@H]2CC[C@H](O)CC2)n1 100174040 ODFSDGGAZHZORF-DTORHVGOSA-N 239.344 1.914 0 40 BDAB COc1cc(F)ncc1Br 95933599 XEWYVVFNEQJSBH-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB CCC(=O)[C@]12[C@@H](C(=O)[C@H]3O[C@@H]31)[C@H]1C=C[C@H]2C1 100716706 AQVFGRJXNKXYLX-RGXMHXQGSA-N 218.252 1.124 0 40 BDAB CC(C)c1nc(CC(=O)N(C)C)cs1 40525031 PHLOBVHMVPFLBE-UHFFFAOYSA-N 212.318 1.897 0 40 BDAB C[C@@H]1CCC[C@H](NS(C)(=O)=O)[C@@H]1C 41864251 XDCSBWKUDNOBES-HLTSFMKQSA-N 205.323 1.360 0 40 BDAB Cc1cc(CN(C)[C@@H]2COC[C@@H]2F)no1 585386148 UBKKWDMIHKDOFD-VHSXEESVSA-N 214.240 1.152 0 40 BDAB c1nc(O[C@@H]2CCNC2)cc(C2CC2)n1 585651500 DLFPSFGKNRSYPY-SECBINFHSA-N 205.261 1.095 0 40 BDAB c1cc(N2Cc3cncnc3C2)nc(C2CC2)n1 582132780 YDFDWNKDKZIOGR-UHFFFAOYSA-N 239.282 1.664 0 40 BDAB Cc1csc(C(=O)N[C@H]2COC[C@@H]2F)c1 585298026 OFUPOESRMVSNDS-YUMQZZPRSA-N 229.276 1.523 0 40 BDAB CN1CCN(C(=O)Cc2ccc(F)cc2)CC1 19929744 UQZNAZLTAOWDEJ-UHFFFAOYSA-N 236.290 1.142 0 40 BDAB COc1cccc(CNC[C@@H](C)O)c1OC 249564 KQOPFKSHQYCYNR-SECBINFHSA-N 225.288 1.174 0 40 BDAB Cc1cc(N2CCN3CCCC[C@@H]3C2)nc(N)n1 51917407 IMFZTUKLBVNKOJ-LLVKDONJSA-N 247.346 1.042 0 40 BDAB CCONC(=O)[C@H](C)Oc1ccc(F)cc1 32848315 BTUKKEJNRMNEEC-QMMMGPOBSA-N 227.235 1.661 0 40 BDAB O=C1CN=C(Nc2nc3ccccc3s2)N1 117105 OKXOGFGHDIJBHC-UHFFFAOYSA-N 232.268 1.194 0 40 BDAB CCCCSCc1nc(N)nc(N)n1 61124312 DKRBNBYHAFBSGD-UHFFFAOYSA-N 213.310 1.069 0 40 BDAB Cc1ccccc1Nc1nc2nonc2nc1N 540309 PYMZJPMQDJDPRV-UHFFFAOYSA-N 242.242 1.647 0 40 BDAB CC(=O)N1CCN(c2ccccc2)[C@@H](C)C1 1561683 WNLUUSVGMKBULD-NSHDSACASA-N 218.300 1.744 0 40 BDAB c1coc(CNc2ncnc3nccnc23)c1 1676693 WTADAUIERWGDIA-UHFFFAOYSA-N 227.227 1.625 0 40 BDAB Cn1ccc(C(=O)Nc2nccs2)n1 2802079 BMCBPUDRXQZHHH-UHFFFAOYSA-N 208.246 1.129 0 40 BDAB COc1cccc(N[C@@H]2CCS(=O)(=O)C2)c1 3865859 JFLZBMRVAZSBIJ-SNVBAGLBSA-N 241.312 1.294 0 40 BDAB CC(=O)c1onc(C(=O)N2CCCCC2)c1N 4775937 PVDAKNUJBIUNJK-UHFFFAOYSA-N 237.259 1.086 0 40 BDAB COCCS(=O)(=O)Nc1c(C)cccc1O 42809685 ADZPKCNNWSUHGD-UHFFFAOYSA-N 245.300 1.089 0 40 BDAB CN(Cc1ccccc1)c1ncnc2n[nH]cc12 8615319 KBKZVZYXYVCXMU-UHFFFAOYSA-N 239.282 1.989 0 40 BDAB C[C@@H]1CCCc2cc(C(=O)O)c(=O)[nH]c21 43404576 ZCJIVMSMKXYUIY-ZCFIWIBFSA-N 207.229 1.513 0 40 BDAB O=c1[nH]ncc(N[C@H]2C[C@H]3CC[C@H]2O3)c1Cl 108104813 PTOGPLZJPWFPBI-GKROBHDKSA-N 241.678 1.155 0 40 BDAB CC(C)C[C@H](N)C(=O)N[C@@H](C)c1ccco1 35738302 QVDMUXFZYUXPLN-UWVGGRQHSA-N 224.304 1.830 0 40 BDAB NC(=O)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2=O 100121885 ZJAXUEIBAOYTPD-PVQIXRJISA-N 207.273 1.257 0 40 BDAB CSc1nnc(-c2cccnc2)n1CCO 10312613 MEDNKJRXRCOVTI-UHFFFAOYSA-N 236.300 1.054 0 40 BDAB CC(=O)c1cnn(CN2CCOC[C@H]2C)c1C 58438262 IVWMAMFLVGLJRO-SECBINFHSA-N 237.303 1.072 0 40 BDAB O=C1c2ccccc2[C@H]2[C@H]1N2C(=O)C(F)(F)F 102950763 LZKFDWVKQIDFDH-GLDKBBGISA-N 241.168 1.697 0 40 BDAB CN1CCN(c2ccc(Cl)cc2N)CC1 2641184 YCISPNUGBJCZPW-UHFFFAOYSA-N 225.723 1.674 0 40 BDAB in-vitro Nc1n[nH]cc1C(=O)Nc1cccc(Cl)c1 26475590 BIYQATKDRDRWLB-UHFFFAOYSA-N 236.662 1.898 0 40 BDAB CCCc1n[nH]c(SCc2nccn2C)n1 48873043 HWNIXAZDGOVBDV-UHFFFAOYSA-N 237.332 1.783 0 40 BDAB O=C(O)c1c(O)ccnc1C(F)(F)F 19737346 DJPMDWGFJXYJCZ-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB CCC[C@@H](C)CC(=O)OC[C@H]1CNC(=O)C1 95451892 GUQNUULFWRYOPY-NXEZZACHSA-N 227.304 1.492 0 40 BDAB Cc1ccc(NC(=O)NC[C@H](C)O)cc1 6922936 HBPDGOQSCLUVEY-VIFPVBQESA-N 208.261 1.497 0 40 BDAB CN(CC(=O)NCc1ccco1)Cc1ccco1 15306551 FBOHOYMIQXAIHC-UHFFFAOYSA-N 248.282 1.621 0 40 BDAB CCCCCCN1CNC(=S)NC1 19800856 DFKAFGFZCSMLTQ-UHFFFAOYSA-N 201.339 1.261 0 40 BDAB O=C(c1ccc(O)c(Cl)c1)N1CCOCC1 19836989 GKHBIPJJYHKVCQ-UHFFFAOYSA-N 241.674 1.518 0 40 BDAB Cc1nsc(N[C@@H]2CCCC[C@@H]2O)n1 83648538 WAMJLXZXJTUDPS-SFYZADRCSA-N 213.306 1.562 0 40 BDAB COCCCSc1nc2c(c(=O)[nH]1)CCC2 96494677 UQRPGSIAMQJLQD-UHFFFAOYSA-N 240.328 1.387 0 40 BDAB COc1ccc(C[C@@H]2COC(=O)C2)cc1 66091330 YGCMWCWWGSFPLE-JTQLQIEISA-N 206.241 1.801 0 40 BDAB Cc1cccc2c1N(C)C(=O)C[C@H]2C(=O)O 62712350 DZQPIPVDENTCRC-SECBINFHSA-N 219.240 1.530 0 40 BDAB O=C(O)c1ccc(-c2ccccn2)cn1 82505816 AXJKHMPAWFRPAR-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB COCCS(=O)(=O)NCC1CCCCC1 72230342 UCSPMJQYPHOAOR-UHFFFAOYSA-N 235.349 1.133 0 40 BDAB Cc1ccccc1C(=O)N[C@H]1CCNC[C@H]1C 94345294 PWYNMVCKSQNNIZ-YPMHNXCESA-N 232.327 1.723 0 40 BDAB NCC(=O)N1CCC[C@@H]1Cc1cccc(F)c1 83932941 JHCQLPZTXGKASV-GFCCVEGCSA-N 236.290 1.318 0 40 BDAB COC[C@@H](C)NC(=O)Nc1ccnc(C)c1 95981944 OYXYPFYAQDHRNG-SECBINFHSA-N 223.276 1.546 0 40 BDAB CSC[C@H](C)C(=O)NCCn1cccc1 75093078 SDAKFQLDABTRHR-JTQLQIEISA-N 226.345 1.603 0 40 BDAB CCC[C@H]1CCN(C[C@H](O)COC)C1 75011226 IWCAAUJPAVJZTG-QWRGUYRKSA-N 201.310 1.116 0 40 BDAB Cc1ccc([C@H]2C[C@]2(N)C(=O)O)cc1C 62713211 FWNMNSGLTGJTAR-ZYHUDNBSSA-N 205.257 1.573 0 40 BDAB COc1ccccc1N1CCCNCC1 26898523 AOVWBCZPFUFQJU-UHFFFAOYSA-N 206.289 1.495 0 40 BDAB O=C(O)[C@@H]1CC(=O)N([C@@H]2CCc3ccccc32)C1 36878590 DBSIFUPIEIQHLR-ZYHUDNBSSA-N 245.278 1.607 0 40 BDAB COc1ccc2c(c1)C[C@@H](CCCO)C(=O)N2C 64874352 VMAZQNQOVZGMLY-SNVBAGLBSA-N 249.310 1.603 0 40 BDAB Cc1cc(NC[C@H]2CCN(C)C(=O)C2)nc(C)n1 521395869 LNYJTAIUJSHVJS-NSHDSACASA-N 248.330 1.374 0 40 BDAB CNCc1ccc(Br)nc1 72225039 DWEOHDUCDDTHLZ-UHFFFAOYSA-N 201.067 1.564 0 40 BDAB CN[C@@H](C(=O)O)c1c(F)cccc1F 37180925 NYAGSXGFFKMQOZ-MRVPVSSYSA-N 201.172 1.310 0 40 BDAB biogenic CCOC(=O)/C=C\C(OCC)OCC 31628809 KVCGYYRCFAZDCV-FPLPWBNLSA-N 202.250 1.505 0 40 BDAB OC[C@@H](c1ccc(F)c(F)c1)N1CCOCC1 70453253 NPYQQBLZKVRIKL-LBPRGKRZSA-N 243.253 1.330 0 40 BDAB CN(C)[C@](C)(C(=O)O)c1c(F)cccc1F 37357854 ZDCCYOLFDXRISH-NSHDSACASA-N 229.226 1.826 0 40 BDAB Cc1noc([C@@H]2CCCN(C(=O)C3CCC3)C2)n1 72348513 YCUVJIAGZOILLC-LLVKDONJSA-N 249.314 1.884 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](COCCO)C1 79390475 WLNJPQSJIZXVES-SNVBAGLBSA-N 245.319 1.252 0 40 BDAB NC(=O)CCc1ncc(-c2ccccc2)o1 48405556 XKGHTMSAJMUHKN-UHFFFAOYSA-N 216.240 1.760 0 40 BDAB OCC[C@@H]1CCCCN1Cc1ccncc1 49801563 XPXLFAQZPLERJX-ZDUSSCGKSA-N 220.316 1.819 0 40 BDAB O=CNCc1ncccc1OCc1ccccc1 40435196 LGCQBSYMPVEUIB-UHFFFAOYSA-N 242.278 1.907 0 40 BDAB C[C@H](O)CCNc1cccc(Cl)n1 42783909 OUDMHPYSUKBRMX-ZETCQYMHSA-N 200.669 1.918 0 40 BDAB O=C(O)C[C@@H](Cc1cccc(F)c1)C(=O)O 82789523 PQBSCTXIZWETJS-MRVPVSSYSA-N 226.203 1.544 0 40 BDAB O=C(O)c1ccn(Cc2cn3ccccc3n2)n1 80050544 QHMNLAWUQBBWIP-UHFFFAOYSA-N 242.238 1.277 0 40 BDAB COCc1nsc(NC(=O)c2ccoc2)n1 97372283 WAXPIFNPWWXFJP-UHFFFAOYSA-N 239.256 1.530 0 40 BDAB COC(=O)c1cc2cnc(Cl)nc2[nH]1 238393967 UMFBBZSEFIBVJL-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB Cn1ccnc(Sc2ccccc2)c1=O 95402796 HCDZELKSDCEPHR-UHFFFAOYSA-N 218.281 1.932 0 40 BDAB CC1(C)CC(=[N+]2CCOCC2)C=C(S)N1 95600262 ZHRSRVGGYLIBGB-UHFFFAOYSA-O 227.353 1.013 0 40 BDAB Cc1cnc([C@H](NS(C)(=O)=O)C2CC2)s1 98013660 YVJYUOWIQUNGNF-MRVPVSSYSA-N 246.357 1.452 0 40 BDAB c1nn(C2CCOCC2)cc1C1CCNCC1 95097686 OSCYBBBPSLAXBX-UHFFFAOYSA-N 235.331 1.702 0 40 BDAB Oc1cc([C@H]2CCCCN2)nc2nccn12 257259885 LAMXYRHUWSLAQD-MRVPVSSYSA-N 218.260 1.250 0 40 BDAB CCn1ncc(C)c1CNCc1ccn(C)n1 256052018 LOCVXDQGHIYCEG-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB CC(C)[C@H]1CCC(=O)N1[C@H]1CCCNC1 256054292 VSYYGCWDQMHTMI-WDEREUQCSA-N 210.321 1.385 0 40 BDAB Cc1nccc(N(CCOCCO)C(C)C)n1 252479376 BDVOXEWFGKWOAE-UHFFFAOYSA-N 239.319 1.009 0 40 BDAB Cc1ccc2c(C(=O)O)c(O)cnc2c1 258095437 NLTCPEBUAHLPKI-UHFFFAOYSA-N 203.197 1.947 0 40 BDAB CCOC(=O)[C@@H]1CNC[C@H]1c1ccc(O)cc1 259603709 FLAIGAZHHHCSDP-NWDGAFQWSA-N 235.283 1.258 0 40 BDAB Cc1cccc(Cl)c1OCc1nnn(C)n1 289456261 VIQGSZTYKZUJQH-UHFFFAOYSA-N 238.678 1.751 0 40 BDAB COc1cccc(C(=O)CSCC(=O)O)c1 95634454 HYYGGBNDQBENQI-UHFFFAOYSA-N 240.280 1.696 0 40 BDAB COC(=O)c1ccc(N2CCCCC2)nn1 298699619 IJZAECLJHHKKSN-UHFFFAOYSA-N 221.260 1.254 0 40 BDAB c1nc(-c2ccsc2)cc(N2CCNCC2)n1 575415195 VQDWEZMPBPQNPK-UHFFFAOYSA-N 246.339 1.615 0 40 BDAB O=C(CC1COC1)N1CCSC[C@H]1C1CC1 909020851 QRTPFVAJQKQAFA-NSHDSACASA-N 241.356 1.377 0 40 BDAB C[C@@H]1CC(C)(C)CN1C(=O)Cc1ncc[nH]1 854939608 NJUZQJJOLWPRAO-SECBINFHSA-N 221.304 1.599 0 40 BDAB Cc1csc([C@@H](C)NC(=O)[C@@H]2CCCN2)n1 70651380 NXQIDQFBHKZODV-BDAKNGLRSA-N 239.344 1.381 0 40 BDAB Cc1ccc(CNC(=O)[C@@H]2CCCN2)cc1F 32903570 JLPYDFONSCDECC-LBPRGKRZSA-N 236.290 1.502 0 40 BDAB CCCCN(CCSCC)CC(N)=O 71913986 OGRVHDDIIQVNSN-UHFFFAOYSA-N 218.366 1.327 0 40 BDAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccoc1 16260570 OUCIIPFIHXZICM-UHFFFAOYSA-N 243.222 1.702 0 40 BDAB O=C(N[C@H]1CCC[C@H]1O)c1ccc(F)cc1F 16385264 GOCUATITLWHLSV-WDEREUQCSA-N 241.237 1.608 0 40 BDAB Cn1cc(CNCC[C@H]2CCCO2)cn1 38054777 GGDISLNOESKPGQ-LLVKDONJSA-N 209.293 1.079 0 40 BDAB Cc1csc(C(=O)NCC2(CO)CC2)c1 49029949 WYVACTKFFYTZPH-UHFFFAOYSA-N 225.313 1.559 0 40 BDAB CC1(O)CC(NC(=O)OC(C)(C)C)C1 95707450 MDBARZYXJRKEAH-UHFFFAOYSA-N 201.266 1.425 0 40 BDAB in-vitro O=c1c(N2C[C@H]3CCC[C@@H]3C2)nccn1C1CC1 302022549 GFRBTBUKNRZUDT-GHMZBOCLSA-N 245.326 1.815 0 40 BDAB CN(C)C(=O)c1ccc(C(F)(F)F)nc1 70249514 HSKULCZIMORKOL-UHFFFAOYSA-N 218.178 1.802 0 40 BDAB CCN(Cc1ccccn1)Cc1nnc(C)n1C 89969326 KRNAFWUFYUIEEO-UHFFFAOYSA-N 245.330 1.541 0 40 BDAB CCCc1csc(CS(C)(=O)=O)n1 96417550 SFMPSPUJLZCHMC-UHFFFAOYSA-N 219.331 1.640 0 40 BDAB O=C(O)/C=C\CCN1C(=O)c2ccccc2C1=O 5014700 QEJOJPBVXRHIGJ-CLTKARDFSA-N 245.234 1.314 0 40 BDAB CN(C(=O)CC1CC1)[C@H]1CC[S@@](=N)(=O)C1 725351192 LYACRGSGZWFMJA-BJOHPYRUSA-N 230.333 1.064 0 40 BDAB CN1CC[C@H](c2ccccc2F)[C](CO)C1 1560407646 WXHLRTXCEVNABD-NSHDSACASA-N 222.283 1.812 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(C)cc1 5682627 VEPBONJKUGYKQM-SNVBAGLBSA-N 207.273 1.760 0 40 BDAB CC1(C)C[C@@](O)(c2cc(C(=O)O)no2)CCO1 15081357 BMLQQWUTUVXMDM-LLVKDONJSA-N 241.243 1.149 0 40 BDAB COc1cccc([C@H](O)CN2CCOCC2)c1 19784990 SDMCOOPVBFDCIB-CYBMUJFWSA-N 237.299 1.061 0 40 BDAB CCN1C(=O)[C@@H](C)Oc2cc(N)ccc21 11757331 WQJBNNGRJBQCLC-SSDOTTSWSA-N 206.245 1.403 0 40 BDAB CN1CCO[C@H](COc2ccc(Cl)cn2)C1 1225274495 DMBGVPITFOMCOC-JTQLQIEISA-N 242.706 1.444 0 40 BDAB O=C(c1cnco1)N1CCC[C@@H](c2ccn[nH]2)C1 72386364 KMEWEMKJCVJDKG-SECBINFHSA-N 246.270 1.418 0 40 BDAB c1ccc(CN2CCOC[C@@H]3CNCC[C@@H]32)cc1 952986105 HSZFXCXOHYWGQJ-GJZGRUSLSA-N 246.354 1.497 0 40 BDAB Cc1ccccc1CNC(=O)C1(C(=O)O)CC1 50291265 ZRJDEOZVQDFPRH-UHFFFAOYSA-N 233.267 1.476 0 40 BDAB O=C(O)c1cccnc1OCC1CCOCC1 20357758 JPRRLLNTKYYIFI-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB Nc1c(C(=O)O)cnn1CCc1ccccc1 40457248 BUIOXPURLQOTLB-UHFFFAOYSA-N 231.255 1.406 0 40 BDAB in-vitro CC(C)CNC(=O)[C@H](C)N1CCC[C@@H](C)C1 52635160 VNWBMBRMGGSPLD-NEPJUHHUSA-N 226.364 1.879 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cn1 22169538 YSCGGRGIJPEWPL-LLVKDONJSA-N 248.282 1.469 0 40 BDAB COC[C@H](C)C(=O)Nc1ccc(Cl)cn1 103360720 LDMOGSLVBYSFKW-ZETCQYMHSA-N 228.679 1.956 0 40 BDAB CSc1nc(=O)n2cc(C)ccc2n1 3134616 AUJVVIZMWNEOEA-UHFFFAOYSA-N 207.258 1.120 0 40 BDAB CC(=O)NC(=S)Nc1ccc(N(C)C)cc1 1480410 JSSYWMBAZMCQHL-UHFFFAOYSA-N 237.328 1.586 0 40 BDAB CCCC[C@H](C(=O)OCC)[C@H](O)[C@@H]1CCCO1 1697043 NCRNKXMBNLCNJF-SRVKXCTJSA-N 244.331 1.896 0 40 BDAB O=C(Nc1cc[nH]n1)[C@H]1COc2ccccc2C1 42414218 LAEMMHPLKBQJAQ-SNVBAGLBSA-N 243.266 1.600 0 40 BDAB C[C@@H](CN)c1nc(-c2ccccc2)no1 54334573 MMIYTFPGFUKMNS-QMMMGPOBSA-N 203.245 1.799 0 40 BDAB in-vitro C[C@H](CN(C)C)C(=O)c1ccc(O)cc1 6491776 HONHUMVGQFYMCI-SECBINFHSA-N 207.273 1.773 0 40 BDAB O=C1CSC2=Nc3ccccc3CN12 6929224 HLMXNCAYJOMBQF-UHFFFAOYSA-N 204.254 1.763 0 40 BDAB O=C(NC1CC1)NC1CCC2(CC1)OCCO2 42933554 NGARJWJGCUNTDR-UHFFFAOYSA-N 240.303 1.134 0 40 BDAB CNc1nc(C2CC2)nc2c(C)nn(C)c12 57356032 QDWHEQFKRDFOLU-UHFFFAOYSA-N 217.276 1.591 0 40 BDAB O[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]12 101784120 QVQHJPYWCKXTFP-MELADBBJSA-N 217.312 1.889 0 40 BDAB CNC[C@@H]1C[C@@]12CCOc1ccccc12 54589276 KOEDKUUFMBXKGV-GWCFXTLKSA-N 203.285 1.946 0 40 BDAB O=CC1=C2NC(=O)c3ccccc3N2CC1 3263759 HNGBPLCGAXYMPS-UHFFFAOYSA-N 214.224 1.051 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(OC)c(C)c1 9140118 HGCIXAOHDUYHNP-SNVBAGLBSA-N 237.299 1.768 0 40 BDAB CN(C)c1ccc(C(=O)Nc2ccn(C)n2)cc1 57529732 JLLYNQKDHOXATO-UHFFFAOYSA-N 244.298 1.738 0 40 BDAB C[C@H](CO)NC(=O)Nc1ccc(Cl)c(F)c1 57776678 SZOYYHMPLYZYPS-ZCFIWIBFSA-N 246.669 1.981 0 40 BDAB CCS(=O)(=O)Nc1ccc(Cl)c(N)c1 20157165 OHYVNXMCXGWPNO-UHFFFAOYSA-N 234.708 1.684 0 40 BDAB CC(=O)Nc1ccc([C@H](C)C(=O)O)cc1 57347833 QIMLDDVXSIWEKG-ZETCQYMHSA-N 207.229 1.833 0 40 BDAB COCCCNS(=O)(=O)c1ccccc1F 3389545 HMQRANXTUQGIPN-UHFFFAOYSA-N 247.291 1.141 0 40 BDAB Nc1cc(Br)c(C(=O)O)cc1F 116403249 GPTAEENYROUMOF-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB CC(C)OCCN1CCC[C@@H](N2CCCC2)C1 59386479 IEQVABYZGWZFHQ-CQSZACIVSA-N 240.391 1.972 0 40 BDAB O=C(O)[C@H](O)c1ccc2ccccc2c1 29568701 UJDJTWLEXYIASW-LLVKDONJSA-N 202.209 1.958 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)CC(C)C 48430724 UVORNBDTHYZKNL-NSHDSACASA-N 213.321 1.918 0 40 BDAB CC(C)c1ccc2c(c1)[C@@H](O)[C@@H](N)CCO2 62610692 IWSPSJWDEPDMDH-WCQYABFASA-N 221.300 1.953 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1F 3881181 XAARCAAYASZMAH-JTQLQIEISA-N 237.230 1.515 0 40 BDAB O=C(O)c1ccc(-c2noc(O)n2)cc1 38974333 AIHHXKBESQKXFV-UHFFFAOYSA-N 206.157 1.140 0 40 BDAB in-vitro OCCN1CC[C@@H](c2ccc(F)cc2)C1 82949212 QTDWFDUZSXKPKS-LLVKDONJSA-N 209.264 1.607 0 40 BDAB C[C@@](N)(C(=O)O)c1ccc(C(F)(F)F)cc1 19477664 YYBFUYCZERJTQH-VIFPVBQESA-N 233.189 1.964 0 40 BDAB biogenic,in-vitro Cc1cc([C@H]2CCCN2C(=O)c2cc[nH]n2)no1 49650741 FKGQEXGZBMDFOV-LLVKDONJSA-N 246.270 1.683 0 40 BDAB O=C(O)[C@@H]1CS[C@@H](C2CCCCC2)N1 6021906 NGEBHQSOFHCRQW-IUCAKERBSA-N 215.318 1.682 0 40 BDAB CON(C)C(=O)c1cncn1-c1ccccc1 39973540 IOJGNBDVOQTGCX-UHFFFAOYSA-N 231.255 1.506 0 40 BDAB CC(=O)N[C@H](C(=O)NC1CCCCC1)C(C)C 4664695 YOFRGKUSLOVFTG-LBPRGKRZSA-N 240.347 1.596 0 40 BDAB Fc1ccc(CCN2CCNCC2)cc1 19616123 LODHVDKKTUZVDK-UHFFFAOYSA-N 208.280 1.273 0 40 BDAB in-vitro Cc1nc(S[C@H](C)C(N)=O)nc(C)c1C 7253105 MVVHZKPMRURBPK-MRVPVSSYSA-N 225.317 1.368 0 40 BDAB C[C@@H](Sc1cccc[n+]1[O-])C(=O)NC1CC1 16926688 XKADVPBRPWQFBQ-MRVPVSSYSA-N 238.312 1.079 0 40 BDAB CCC(CC)CNC[C@@](C)(O)c1cnn(C)c1 95434043 UDFGSJYKIRLPJN-CYBMUJFWSA-N 239.363 1.653 0 40 BDAB O=C(O)/C=C/[C@@H]1COc2ccccc2C1 9664678 VRORSHSQJGUNNU-CYNONHLPSA-N 204.225 1.879 0 40 BDAB in-vitro COC[C@H](C)Nc1ccc([S@@](C)=O)cc1 97095642 FZWZKLCQDUSQCA-VFZGTOFNSA-N 227.329 1.871 0 40 BDAB CCNc1ncc(CNCc2cccnc2)cn1 62717524 ALGJAIHHHMVXPD-UHFFFAOYSA-N 243.314 1.593 0 40 BDAB CCOCC(=O)Oc1ccc(-n2cccn2)cc1 76020340 UGFAIDJECIVAIM-UHFFFAOYSA-N 246.266 1.814 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(F)cc1F 28211017 QGPRJYAHZCXEML-ZETCQYMHSA-N 229.226 1.730 0 40 BDAB CN(C)CCCN1CC[C@@H](O)[C@H]2CCCC[C@@H]21 4751437 JHEIOFIBTVJIHC-MELADBBJSA-N 240.391 1.564 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(Cl)cc1F 31775865 QKVKEKVKTZSGKZ-QMMMGPOBSA-N 217.627 1.954 0 40 BDAB Cc1onc(C(=O)O)c1CN1CCC[C@@H](C)C1 34925034 OSKQYLXOUWEPMJ-MRVPVSSYSA-N 238.287 1.913 0 40 BDAB CN[C@@H]1CC[C@H]2Nc3ccc(C(N)=O)cc3[C@H]2C1 33962297 SXXGWGNELXGULR-IRUJWGPZSA-N 245.326 1.435 0 40 BDAB in-man CCOc1cc(F)c(C(N)=O)c(F)c1 38530087 YLNGDTJVZFEUJH-UHFFFAOYSA-N 201.172 1.462 0 40 BDAB COc1ccccc1[C@@H](O)C(C)(C)CO 34077553 VQZPCNOZMDWGDA-LLVKDONJSA-N 210.273 1.747 0 40 BDAB COCCN1CCCC[C@H]1c1csc(N)n1 72367910 ZGKRCALNLNWBGL-JTQLQIEISA-N 241.360 1.899 0 40 BDAB Cc1cc(C)c(C[C@@H](N)CC(=O)O)c(C)c1 74474334 PBNDXGAMWWMLCF-LLVKDONJSA-N 221.300 1.956 0 40 BDAB CC(C)c1cc(C[C@@]2(C(=O)O)CCCO2)on1 72343648 QMWKJGYNVXNXPB-GFCCVEGCSA-N 239.271 1.974 0 40 BDAB CSc1ccc2c(=O)c(C(=O)O)c[nH]c2c1 31761282 NIEOMTOKTLFKCZ-UHFFFAOYSA-N 235.264 1.948 0 40 BDAB CN[C@H]1CCCN(c2nc(C)cc(Cl)n2)C1 72203747 QOZZNROSMTVLFV-VIFPVBQESA-N 240.738 1.627 0 40 BDAB CCOC(=O)c1cc(Cl)c2n[nH]nc2c1 73633864 WOYPVPLDKQQNEQ-UHFFFAOYSA-N 225.635 1.788 0 40 BDAB CO[C@@H](Cc1ccc(Cl)cc1)C(=O)O 45328553 HLTZEXKDHFIJKM-VIFPVBQESA-N 214.648 1.982 0 40 BDAB C1CCc2[nH]c(C3CCNCC3)nc2C1 49813291 YWXZSOWUJSIBDJ-UHFFFAOYSA-N 205.305 1.756 0 40 BDAB Cc1nc2c(n1-c1ccccc1)CCNC2 82940664 FCFBMUZIJDTNDN-UHFFFAOYSA-N 213.284 1.826 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)c2cscn2)C1 62914152 NHZZMQUFXKOGQW-SNVBAGLBSA-N 240.284 1.080 0 40 BDAB CC(C)c1cn2c(n1)[C@H](C(=O)O)CCC2 83987073 YPDFPXPYJDKHCY-MRVPVSSYSA-N 208.261 1.969 0 40 BDAB O=C([C@@H]1CCOC1)N1CC[C@@H]2CCCC[C@H]21 89818703 MVWYBGNPMXDLIF-QJPTWQEYSA-N 223.316 1.814 0 40 BDAB COc1cc(CN)c(OC)cc1Br 83256223 QLPHYDUVAFPRGJ-UHFFFAOYSA-N 246.104 1.925 0 40 BDAB O=c1cccnn1C[C@@H](O)CCc1ccccc1 195256334 CORREKFZVJZWKL-ZDUSSCGKSA-N 244.294 1.237 0 40 BDAB OCC1CN(c2nc3cc(F)ccc3o2)C1 97373490 AIFSLPIVRHWYJV-UHFFFAOYSA-N 222.219 1.395 0 40 BDAB CCCCCNC(=O)N(CCOC)CCOC 95350779 IJWOEEIPSGXMSD-UHFFFAOYSA-N 246.351 1.481 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c([C@H]2CCCO2)n1 95534781 FBOLPPDWEIHMRR-HTQZYQBOSA-N 210.281 1.312 0 40 BDAB Cc1ccc(C)c(-n2cnc(C(N)=O)c2)c1 95094101 MGCAZJUFVIBUQR-UHFFFAOYSA-N 215.256 1.588 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CNC(=O)C2 95742822 FZDUEORZXQGBEC-DTWKUNHWSA-N 240.303 1.274 0 40 BDAB COC[C@H](NCc1ncc(C)o1)C1CC1 97373818 BJFODIJRYDRFFR-JTQLQIEISA-N 210.277 1.498 0 40 BDAB CS(=O)(=O)c1cnc(N)nc1-c1ccccc1 96533038 BWWBXVHBWLJSTL-UHFFFAOYSA-N 249.295 1.129 0 40 BDAB C[C@@]1(c2ccccc2)OCCO[C@@H]1C(=O)O 96509488 ULBIDKSLVCYASV-PWSUYJOCSA-N 222.240 1.402 0 40 BDAB CN1CCCC[C@H](C2CCNCC2)C1=O 257332742 XYMFVHGFUQPFGI-LLVKDONJSA-N 210.321 1.245 0 40 BDAB Cc1nc(N)cc([C@@H]2CN(C(C)C)CCO2)n1 257343500 ZTGYRHNPCJHRBM-NSHDSACASA-N 236.319 1.149 0 40 BDAB Cn1cccc1C(=O)N1CC[C@H](c2ncon2)C1 253473299 UAVOUYUDTNFIEF-VIFPVBQESA-N 246.270 1.038 0 40 BDAB CC1(C)[C@@H](C(=O)O)CC(=O)N1Cc1ccccc1 259202931 JBGDWNXEGSJDLO-LLVKDONJSA-N 247.294 1.898 0 40 BDAB CCn1ncc(CNCCCOC(C)C)c1F 256051121 HURZGKBHCXWCOS-UHFFFAOYSA-N 243.326 1.947 0 40 BDAB COc1ccc(/C=C\[N+](=O)[O-])c2c1OCO2 261828338 KMWBHBJHCCFPJB-PLNGDYQASA-N 223.184 1.671 0 40 BDAB CC(=O)N1CC[C@@H](Oc2ccncc2Cl)C1 575413927 RXWDWHHMTOYVHR-SECBINFHSA-N 240.690 1.735 0 40 BDAB Cc1nc2c(O)ncc(Br)c2o1 575444800 QYZBPEKKOJHMFD-UHFFFAOYSA-N 229.033 1.999 0 40 BDAB CC(C)(NS(=O)(=O)c1ccoc1)C(F)F 671685046 QPNPSTUMQGXIGG-UHFFFAOYSA-N 239.243 1.602 0 40 BDAB Nc1cn(C2CCCC2)nc1C(=O)N1CCCC1 685936418 WOLWZLXJBQUTKJ-UHFFFAOYSA-N 248.330 1.816 0 40 BDAB COc1c(O)ccc(C(OC)OC)c1N 1083812449 BTLIFMVNYCMOBZ-UHFFFAOYSA-N 213.233 1.274 0 40 BDAB Cc1ccccc1CC(=O)NC[C@H](C)C(=O)O 54309549 IPKGITSEPWEIEE-JTQLQIEISA-N 235.283 1.374 0 40 BDAB COCC(=O)NCCO[C@H]1CCCC[C@@H]1C 40534967 MPKDAQHCKVJDAO-QWRGUYRKSA-N 229.320 1.344 0 40 BDAB COc1nc(N)c(C(=O)O)cc1Br 307554498 WZJLNCJISKSABO-UHFFFAOYSA-N 247.048 1.133 0 40 BDAB CC(=O)c1csc(NC(=O)C(C)C)n1 41907194 SELSXIYNUIZKNO-UHFFFAOYSA-N 212.274 1.940 0 40 BDAB CCNC(=S)Nc1ccc(CC(=O)O)cc1 13813497 BVLIKIPCTHJLTR-UHFFFAOYSA-N 238.312 1.620 0 40 BDAB COc1ccccc1C[C@]1(O)CCNC[C@@H]1C 169230696 SFBYPLXOKVUBEZ-SMDDNHRTSA-N 235.327 1.598 0 40 BDAB O=C1OCOc2cccc(Br)c21 258833548 KQJSBLBEUWZMHP-UHFFFAOYSA-N 229.029 1.956 0 40 BDAB COCC(=O)NC12CC3CC(CC(C3)C1)C2 4257058 WKHIXZDBOZPDGH-UHFFFAOYSA-N 223.316 1.718 0 40 BDAB in-vitro Cc1cc(C)c2c(n1)nn1c(=O)cc(C)[nH]c21 6131037 WHYCQNMVIBVYNH-UHFFFAOYSA-N 228.255 1.496 0 40 BDAB C[C@H](O)c1ccc(C(=O)CCC(=O)O)o1 138383864 QZPMJUUYIRZJKD-LURJTMIESA-N 212.201 1.380 0 40 BDAB biogenic,in-vitro CCOC(=O)[C@@H]1C=NN(c2ccccc2)C1=O 100475906 BKAQQUZLVZCBFR-SNVBAGLBSA-N 232.239 1.198 0 40 BDAB Nc1nc(C(=O)O)c(-c2cccnc2)s1 20357797 LSHMEKRTDXQFFO-UHFFFAOYSA-N 221.241 1.486 0 40 BDAB O=C(O)CCC(=O)N[C@H]1CCc2ccccc2C1 51631257 CIGKCBCWLPLCJN-LBPRGKRZSA-N 247.294 1.525 0 40 BDAB O=C1NCCN/C1=C/c1ccc2ccccc2n1 101757426 QLSITWHUNWVGOS-UKTHLTGXSA-N 239.278 1.295 0 40 BDAB Cc1cccc(CC(=O)N(C)C[C@H](C)C(=O)O)c1 52127603 FJBYQJRLPFSUQZ-NSHDSACASA-N 249.310 1.717 0 40 BDAB O=C(CCc1cccnc1)Nc1nncs1 21214612 YSTLLGZAAIMEIW-UHFFFAOYSA-N 234.284 1.504 0 40 BDAB CN(C)C(=O)c1cccc2cccnc12 21768603 SXFKGLXJEKJXEW-UHFFFAOYSA-N 200.241 1.937 0 40 BDAB Cc1cc(N2CCC[C@H](CO)C2)nc(C)n1 32908924 JDAUJHIROQRGFN-NSHDSACASA-N 221.304 1.302 0 40 BDAB CC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 499499 HOQRDQRNVPZZOZ-NSHDSACASA-N 249.310 1.845 0 40 BDAB C1CCN(CCN2CCSCC2)CC1 41366709 ZKUWMXZWJSNPAE-UHFFFAOYSA-N 214.378 1.521 0 40 BDAB CC(=O)N1CCN(C)C[C@H]1c1ccccc1 52851964 WXVKQTMTLLGYBJ-ZDUSSCGKSA-N 218.300 1.522 0 40 BDAB Cc1cccc(NC(=O)Cn2cncn2)c1C 41779647 YCWBOLJYIMDNQE-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB COC(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C 467361 ZEGAXTLRYKZARX-NEPJUHHUSA-N 210.273 1.945 0 40 BDAB O=C1NC(=O)[C@@H](Cc2ccccc2)S1 1453008 STDKZZIKAJFATG-MRVPVSSYSA-N 207.254 1.581 0 40 BDAB CC1(C)O[C@]2(C)CC[C@H]1[C@@H](O)[C@H]2N1CCCC1 1579413 QKGZDMXHXCXTMP-FMCLSXCISA-N 239.359 1.789 0 40 BDAB C[C@H]1S[C@H](c2ccccc2)C(=O)NC1=O 1751584 HIUAEJHJXCQLRC-VXNVDRBHSA-N 221.281 1.506 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2S(=O)(=O)O 4726182 LKTRVKICUSKZGA-XSSZXYGBSA-N 232.301 1.268 0 40 BDAB in-vitro CC(C)C[C@@](C)(O)[C@]1(C)OC[C@H](C)O1 4769146 DWWRLZRKXWCEER-HBNTYKKESA-N 202.294 1.935 0 40 BDAB Cc1ccc(-c2nc3c(N)ncnc3[nH]2)cc1N 4773468 FHUFILQKCCWEPY-UHFFFAOYSA-N 240.270 1.493 0 40 BDAB COCC(=O)N[C@H](C)CCc1ccco1 47741204 XDRSKOMZRBMFCT-SECBINFHSA-N 211.261 1.363 0 40 BDAB CNC(=S)n1nnc2cc(Cl)ccc21 6639545 CMPTXFMLSZQXIL-UHFFFAOYSA-N 226.692 1.437 0 40 BDAB Cc1cccnc1NC(=O)NC[C@@H]1CCCO1 42867230 LXMBUTUZGLHDHK-JTQLQIEISA-N 235.287 1.691 0 40 BDAB CC(C)[C@@H]1C(=O)NCCN1CC(F)(F)F 108860067 XJPURNQBMKDEMR-SSDOTTSWSA-N 224.226 1.005 0 40 BDAB O=C(O)c1cccc(OC2CCOCC2)c1 59788433 KFTLNTTVWSBYEG-UHFFFAOYSA-N 222.240 1.943 0 40 BDAB O=C(O)c1ccnn1-c1ccc2ccccn12 110074966 PRSYEHSARRMJQI-UHFFFAOYSA-N 227.223 1.823 0 40 BDAB C[C@H](NC(=O)C[C@H]1CCCO1)c1ccncc1 44939261 VDUFZTYPVYKGRG-CMPLNLGQSA-N 234.299 1.828 0 40 BDAB O=C(CNC1CCOCC1)NC1CCCCC1 36319663 VLJPEMCSNUJWLK-UHFFFAOYSA-N 240.347 1.204 0 40 BDAB NC(=O)CN1CCC[C@H]1Cc1ccccc1 12865302 DCVXIZALJXOJQN-LBPRGKRZSA-N 218.300 1.179 0 40 BDAB C[C@@H](N)c1nc(-c2ccc3c(c2)OCO3)c[nH]1 36872215 DACBOSOPMUBTSC-SSDOTTSWSA-N 231.255 1.825 0 40 BDAB in-vitro CCc1nn(-c2ccccn2)c(N)c1C 26512223 MQLJMKYXCPYBRZ-UHFFFAOYSA-N 202.261 1.720 0 40 BDAB CC(C)(C)C(=O)NCC(=O)Nc1cccnc1 29648913 QXOKCCGKSHECBF-UHFFFAOYSA-N 235.287 1.182 0 40 BDAB O=C(O)C[C@H](n1ccnc1)C(F)(F)F 62757410 RYJWYVIXGBZFTF-YFKPBYRVSA-N 208.139 1.461 0 40 BDAB CCc1noc([C@@H](C)S[C@H](C)C(=O)OC)n1 97165364 NEZCIQVMEXINCU-RNFRBKRXSA-N 244.316 1.988 0 40 BDAB O=c1cc(O)nc(-c2ccccc2)s1 13555615 ZNGFFSZYJNHKQT-UHFFFAOYSA-N 205.238 1.876 0 40 BDAB CC(C)N(C)C(=O)[C@H](C)N[C@H](C)[C@@H]1CCCO1 97111545 LUZQYYNDCDZPIK-WOPDTQHZSA-N 242.363 1.399 0 40 BDAB COc1ccc2oc(=N)c(C(N)=S)cc2c1 6411867 LUCOUNTXDLWPQS-UHFFFAOYSA-N 234.280 1.555 0 40 BDAB CSc1ncc(Cl)c(C(=O)NC(C)C)n1 9304276 XDSJTPZASUPZBY-UHFFFAOYSA-N 245.735 1.990 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)COCC(=O)O)[C@@H]1C 4784731 KXZFPZXUSZQUTH-BBBLOLIVSA-N 243.303 1.029 0 40 BDAB COc1ccc(-c2cn(CC(=O)O)cn2)cc1 66442667 UAUMPWCZJRDXPU-UHFFFAOYSA-N 232.239 1.643 0 40 BDAB CSCCn1nnnc1-c1ccccc1F 97378062 TZGJSDQQBYQLOS-UHFFFAOYSA-N 238.291 1.842 0 40 BDAB C[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 69666731 OBNFCODUQJBMBP-LLVKDONJSA-N 246.376 1.449 0 40 BDAB Cc1ccoc1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 97009348 NFWGEIBAUICEQY-BDAKNGLRSA-N 237.255 1.571 0 40 BDAB CC(C)(C)OC(=O)CNC(=O)c1ccsc1 95959865 XTQCGASREWNMBR-UHFFFAOYSA-N 241.312 1.820 0 40 BDAB CCOC(=O)[C@@H]1C[C@]12C(=O)Nc1ccccc12 75250208 YWDXJHCEEUYKQN-TVQRCGJNSA-N 231.251 1.460 0 40 BDAB C[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2CC=C1CCO 34521288 MOXJTUNOIGNZKZ-SPFNVWMYSA-N 224.300 1.903 0 40 BDAB endogenous,in-man CC(=O)NCCC(=O)N1c2ccccc2C[C@@H]1C 32975266 GDAWNWRMENPDCC-JTQLQIEISA-N 246.310 1.490 0 40 BDAB NC(=O)[C@]1(CCCc2ccncc2)CCCNC1 72344224 HEPWOJPPUYLGHO-CQSZACIVSA-N 247.342 1.259 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccc(N)nc1C 72218554 UIOCOHGPBAOAFO-LLVKDONJSA-N 219.288 1.656 0 40 BDAB CCCn1nc(C)c([C@H](C)OCCN)c1C 72219920 YQZZNSPKIGYWNH-NSHDSACASA-N 225.336 1.946 0 40 BDAB CNc1nc(Cl)nc(C(F)F)c1N 217639710 MSABHYOHQAPEQZ-UHFFFAOYSA-N 208.599 1.692 0 40 BDAB CC(C)CN(CC(C)C)C[C@@H](O)CNC1CC1 42033843 BRGOEBAUFUZEOM-AWEZNQCLSA-N 242.407 1.713 0 40 BDAB O=C(NCCCOC(F)F)NCc1ccco1 193277961 BKFMXNUVUPUWER-UHFFFAOYSA-N 248.229 1.708 0 40 BDAB NC1CCN(c2cc3c(nn2)CCCC3)CC1 229015838 NIYNHWOWSDDQMZ-UHFFFAOYSA-N 232.331 1.283 0 40 BDAB CCc1nc(C)cc(N2CC[C@@H](NC(C)=O)C2)n1 519375224 ZAZTUWLQYUVBEI-LLVKDONJSA-N 248.330 1.062 0 40 BDAB CC(C)(CO)Nc1cc(Cl)ncn1 42783972 XBULSXXBGPYADM-UHFFFAOYSA-N 201.657 1.313 0 40 BDAB CC(C)CN(CC(C)C)C[C@H](O)CNC1CC1 42033841 BRGOEBAUFUZEOM-CQSZACIVSA-N 242.407 1.713 0 40 BDAB Cc1cnc(OCC(F)(F)F)c(N)c1 85426328 HBQWOEDIDOCFFJ-UHFFFAOYSA-N 206.167 1.913 0 40 BDAB COC(=O)CN1CCc2cc(F)ccc2[C@@H]1C 98012672 ZUUCBTVSFLJPPH-VIFPVBQESA-N 237.274 1.918 0 40 BDAB Cc1ccc(N[C@@H]2CO[C@@]3(CCCNC3)C2)nn1 96223707 RQDDJTWDUQIPHR-AAEUAGOBSA-N 248.330 1.108 0 40 BDAB CN1CC(=O)N(CC2(C3CC3)CC2)C1=O 336341421 IUQQFPGMWKWLQQ-UHFFFAOYSA-N 208.261 1.071 0 40 BDAB CC[C@H](C)[C@H](N)c1nc(O)c2ccncc2n1 96510445 JQTFBPXJFVGEPQ-XVKPBYJWSA-N 232.287 1.776 0 40 BDAB CC(C)(C)[C@H]1Cc2c(O)nc(N)nc2N1 256051611 JWBYMDLQLPBNFF-ZCFIWIBFSA-N 208.265 1.147 0 40 BDAB Cc1nc2n(n1)C[C@H](NCc1ccccn1)CC2 69706026 FHERIUISABXXRP-GFCCVEGCSA-N 243.314 1.086 0 40 BDAB O=C1CN(CCc2ccccc2)CN1C1CC1 279080450 HBZMMCONDIFAEW-UHFFFAOYSA-N 230.311 1.493 0 40 BDAB OC1(Cn2cc(-c3ccncc3)cn2)CCC1 905985301 AKQJNZVIBDVGAA-UHFFFAOYSA-N 229.283 1.860 0 40 BDAB C[C@@H]1CNC[C@H]1CN1CCc2c(O)cccc2C1 903474239 JWIKPPYBLFXQTA-YPMHNXCESA-N 246.354 1.606 0 40 BDAB CCCCCCC(=O)N(C)CC(=O)O 37448071 HYUQMXGGOIAKHF-UHFFFAOYSA-N 201.266 1.500 0 40 BDAB CC1(C)NC(=O)CO[C@H]1COCc1ccccc1 1775985995 NSCOHNUMRMLJSJ-LBPRGKRZSA-N 249.310 1.497 0 40 BDAB Cc1cc(C)cc(N(C)CCC(=O)NC(N)=O)c1 49333109 WYRYNFZYCOCQBI-UHFFFAOYSA-N 249.314 1.325 0 40 BDAB Cc1ccccc1CC(=O)N1CCNC[C@H]1C 54369874 HNYNJLZYNJRYQD-GFCCVEGCSA-N 232.327 1.358 0 40 BDAB Cc1cc(C)cc(CN2C[C@@H]3C[C@@]3(N)C2)c1 247877458 AXMRCBHFAITPLG-UONOGXRCSA-N 216.328 1.836 0 40 BDAB O=C(c1ccno1)N1CCc2ccccc2C1 74713560 MFGRTOYHTGXYQU-UHFFFAOYSA-N 228.251 1.873 0 40 BDAB O=C([C@@H]1CCCO1)N1Cc2ccccc2C1 105980624 HNJRLVRTYRWAHA-LBPRGKRZSA-N 217.268 1.708 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@@]1(C)C(=O)O 141418790 AMYPRFPCITYLTA-HQJQHLMTSA-N 247.266 1.809 0 40 BDAB CCOC(=O)Nc1snnc1C(=O)OCC 5333557 TZLADGYMYYHNBQ-UHFFFAOYSA-N 245.260 1.283 0 40 BDAB CC1=CC(=O)O[C@H]2c3ccccc3N(C)C(=O)[C@@H]12 5416273 GAZRBEUBVQEJKZ-STQMWFEESA-N 243.262 1.823 0 40 BDAB Cc1ccccc1CCN1C(=O)[C@H](C)NC1=S 14137906 MEBBZIQIJKDCSI-JTQLQIEISA-N 248.351 1.643 0 40 BDAB CC[C@@H](C(=O)N1CCNCC1)c1ccccc1 19395768 NJVQYOMNNOYWHE-CYBMUJFWSA-N 232.327 1.612 0 40 BDAB Fc1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1 19796108 WOCPIKSQKAHVNP-VXGBXAGGSA-N 206.264 1.372 0 40 BDAB Cn1nc2c(c1CNC(=O)CC1CC1)CCC2 225817951 JTBGHMFSRCWKRD-UHFFFAOYSA-N 233.315 1.325 0 40 BDAB O=C(O)c1cc(=O)c2c(O)cccc2o1 4300832 WXAWTEGETBBUTP-UHFFFAOYSA-N 206.153 1.197 0 40 BDAB CN(C)[C@H](CNC(=O)C1CCC1)c1ccco1 38629857 DPFWOEHTGGJKFT-LLVKDONJSA-N 236.315 1.799 0 40 BDAB Cc1cccc2c1CC[C@@H]2N[C@H]1CCN(C)C1=O 95397882 NXVRNKBPFDJDKP-KBPBESRZSA-N 244.338 1.803 0 40 BDAB Cc1nsc(O[C@@H]2CCC[C@@H]2N(C)C)n1 585652463 NJZDWQVDKHQLFH-DTWKUNHWSA-N 227.333 1.708 0 40 BDAB O=C(c1ccc2[nH]cnc2c1)N1CCCC1 35128163 RIPWEZPFYGWNMC-UHFFFAOYSA-N 215.256 1.799 0 40 BDAB CC(C)SCC(=O)NC[C@H]1CCCO1 40069955 YFWCKDOMMJCXHW-SECBINFHSA-N 217.334 1.423 0 40 BDAB COCC(=O)N[C@H](C)c1cc(F)ccc1F 40069757 YFNBIKZSGYROQO-SSDOTTSWSA-N 229.226 1.788 0 40 BDAB COc1ccc(CN2C[C@H]3C(N)[C@@H]3C2)cc1 100453610 SGOHAKLJRYWYME-VXGBXAGGSA-N 218.300 1.084 0 40 BDAB Cc1cccc(CC(=O)NC[C@H]2CCCNC2)c1 52127748 QSSDMWMSJDPUGH-AWEZNQCLSA-N 246.354 1.653 0 40 BDAB COCCSCC(=O)Nc1ccccn1 40510437 JLTYKIBECZHPFR-UHFFFAOYSA-N 226.301 1.400 0 40 BDAB CC[C@H](C)C(=O)Nc1nnc(COC)s1 477743 CJTMCSLANIOLPA-LURJTMIESA-N 229.305 1.669 0 40 BDAB CC[C@@H](C)n1ncc2c(N(C)C)ncnc21 1679220 VQAYSIOAZNZKRE-MRVPVSSYSA-N 219.292 1.863 0 40 BDAB CCOC(=O)C[C@@H](NC)c1ccccc1 2511912 DBMDBUGTXCKNCV-LLVKDONJSA-N 207.273 1.900 0 40 BDAB C[C@H]1CCCN(C(=O)c2c(Cl)cnn2C)C1 2740435 RPNYDRPRCCYYJI-QMMMGPOBSA-N 241.722 1.946 0 40 BDAB Cc1ccc2c(c1)C1(OCCO1)C(=O)N2 3160619 WEKVUWUYWCGLCK-UHFFFAOYSA-N 205.213 1.147 0 40 BDAB CCN(C[C@H]1CCCO1)C(=O)c1ccc(N)cc1 42467273 XWGQERSPVIXALC-CYBMUJFWSA-N 248.326 1.910 0 40 BDAB CNC(=O)CSc1nc(SC)ns1 4434336 GIYQAWFOTYSHPN-UHFFFAOYSA-N 235.359 1.098 0 40 BDAB Cc1ccc(C(=O)NCc2noc(C)n2)cc1 8302548 ZPGYNAYCNVHFGI-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB C[C@@H]1C=CC[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]21 8470047 WQHMAWVQKKOQCU-NOOOWODRSA-N 249.310 1.363 0 40 BDAB O=C(O)[C@@H]1C[C@H](c2ccccc2)OC1=O 1718843 HSRHXCGLDFNPCI-DTWKUNHWSA-N 206.197 1.375 0 40 BDAB in-vitro CN1CCC(NC(=O)NCc2ccco2)CC1 57770109 RIRCIJQHZXGOOG-UHFFFAOYSA-N 237.303 1.173 0 40 BDAB CC(C)NC(=O)COC(=O)c1cccc(F)c1 3297867 LYWRANQVLBGKTP-UHFFFAOYSA-N 239.246 1.507 0 40 BDAB CCn1nc(C)c2ncnc(NCCCOC)c21 57280075 QIUMDKRHZNXUKG-UHFFFAOYSA-N 249.318 1.603 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NCC2CC2)cc1 12735407 XZEVMCYVPGKIRA-UHFFFAOYSA-N 246.310 1.251 0 40 BDAB O[C@H](c1ccc2c(c1)OCCO2)c1ccccn1 55201289 LUEOWIPLHACQNY-CQSZACIVSA-N 243.262 1.935 0 40 BDAB Cc1nn([N+](=O)[O-])c(C)c1Br 2537486 GMZXCIGEOLUHLB-UHFFFAOYSA-N 220.026 1.302 0 40 BDAB C[C@@H]1CCCC[C@@H]1Nc1ccc2nnnn2n1 12851031 KXZLZKQTTSPOOE-BDAKNGLRSA-N 232.291 1.510 0 40 BDAB Nc1nc(F)nc(F)c1Br 3660073 VBWSJFIYWMRDNR-UHFFFAOYSA-N 209.981 1.100 0 40 BDAB COc1cccc(CS[C@@H](C)C(N)=O)c1 64376270 HZNWYCQDCZMQLJ-QMMMGPOBSA-N 225.313 1.802 0 40 BDAB O=C(NC1CC1)c1ccc(N2CCCC2=O)cc1 5062283 WLNIJOAIJYCKRP-UHFFFAOYSA-N 244.294 1.706 0 40 BDAB CCONC(=O)c1sc(C)nc1C 65517218 XUHOZNDULCEQRA-UHFFFAOYSA-N 200.263 1.441 0 40 BDAB CCOC(=O)C(=O)N[C@@H](C)c1ccccc1 4980107 AZAFKJXSVRFGNK-VIFPVBQESA-N 221.256 1.427 0 40 BDAB O=C(CCc1ccsc1)N1CC[C@@H](CO)C1 95443666 DTDZYRKCEORSEN-LLVKDONJSA-N 239.340 1.522 0 40 BDAB CS(=O)(=O)c1cccc(Cl)c1C=O 90225726 GZYLETUVWATVLD-UHFFFAOYSA-N 218.661 1.556 0 40 BDAB in-vitro COC(=O)CCCCCNc1ncc(F)cn1 96483222 XDMNXESOFIPVFV-UHFFFAOYSA-N 241.266 1.761 0 40 BDAB O=C1N=CNC12CCN(Cc1ccccc1)CC2 16696989 KHRPQBDFNGEGGO-UHFFFAOYSA-N 243.310 1.179 0 40 BDAB CC[C@H](CO)Nc1ncnc2cccc(F)c12 71899430 LYACSVSNJJPNGR-MRVPVSSYSA-N 235.262 1.952 0 40 BDAB CN1CCC[C@H]1[C@@H]1CCCN1C(=O)C1CCC1 71870362 SLQPWQCNZATHKA-STQMWFEESA-N 236.359 1.872 0 40 BDAB CCCCS(=O)(=O)NC[C@@H]1CCCN(C)C1 69814584 HUBPSRIJBXHPLR-NSHDSACASA-N 248.392 1.048 0 40 BDAB c1cn(-c2ccc(CN3CCOCC3)cc2)cn1 70737506 XYHBTAHYZBNYBV-UHFFFAOYSA-N 243.310 1.705 0 40 BDAB COCCCNC(=O)c1ccc(F)c(F)c1 28210416 IPTLPBFZGAPROY-UHFFFAOYSA-N 229.226 1.731 0 40 BDAB O=C(O)C[C@H](NC(=O)C1CCC1)C1CC1 95970324 RLHZLSFZGDDZQE-VIFPVBQESA-N 211.261 1.156 0 40 BDAB CC(C)[C@@H](O)C1(CNC(=O)NC(C)(C)C)CC1 95986539 HDAOLJRYOLOJFY-SNVBAGLBSA-N 242.363 1.881 0 40 BDAB C1CC[C@@H](CN2CCSCC2)NC1 20257467 TUIXDAZMOPIOKB-JTQLQIEISA-N 200.351 1.177 0 40 BDAB C[C@H](C(=O)N1CC[C@H](C)[C@@H](O)C1)c1cccnc1 89411583 ZGNZOENLZZEAMD-GVXVVHGQSA-N 248.326 1.414 0 40 BDAB C[C@H]1CC(=O)c2ccsc2S1(=O)=O 38812778 LQUUXMUPBQBKHA-YFKPBYRVSA-N 216.283 1.497 0 40 BDAB CCNc1ncc(CNC[C@H]2CCCO2)cn1 62717528 KPHCHHXWPWOLAO-LLVKDONJSA-N 236.319 1.177 0 40 BDAB CCN(CC)C(=O)[C@H](C(=O)O)c1ccccc1 62722421 GSZXKXUKCKLZGI-LLVKDONJSA-N 235.283 1.723 0 40 BDAB CC(C)C(=O)N1CCC[C@@]2(CCCNC2)C1 33426538 NHJPGOCEGTUKLG-CYBMUJFWSA-N 224.348 1.635 0 40 BDAB Cc1nc(NC(=O)CC2=CCCCC2)n(C)n1 183725307 UOYAFXLBCJVCRZ-UHFFFAOYSA-N 234.303 1.953 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC=C(CO)C1 71289210 KHQSLUKUSIKWGW-SECBINFHSA-N 213.277 1.592 0 40 BDAB CCN[C@](C)(C(=O)O)c1ccc(F)cc1 37181246 GCCSUEIZVJAUKB-NSHDSACASA-N 211.236 1.735 0 40 BDAB C[C@H](C(=O)O)n1cc(NC2=NCCCC2)cn1 217811081 IHGLAAOGZGNUIB-MRVPVSSYSA-N 236.275 1.523 0 40 BDAB Cc1ccc([C@H](CO)N2CCOCC2)cc1 31555276 INOQMQSETMLXJI-ZDUSSCGKSA-N 221.300 1.361 0 40 BDAB CC[C@H]1COCCN1C(=O)Cc1ccccc1O 79019858 UZRYUNUOAXPTTE-LBPRGKRZSA-N 249.310 1.572 0 40 BDAB C[C@@H](O)c1nc2c(C3CCCC3)n[nH]c2c(=O)[nH]1 72233467 BGSNHLFNRHZRRW-ZCFIWIBFSA-N 248.286 1.357 0 40 BDAB C=Cc1ccc(N2CCN(C)CC2)nc1C 72224658 IQUSFMVFMBOSTK-UHFFFAOYSA-N 217.316 1.785 0 40 BDAB Cn1c2c(c3cc(N)ccc31)C[C@@H](C(=O)O)C2 217912619 UGGZJHPAJYJIQI-SSDOTTSWSA-N 230.267 1.560 0 40 BDAB O=C(OCC[C@@H]1CCCCN1)c1cccnc1 42769502 CTODUQLVPPWIBW-LBPRGKRZSA-N 234.299 1.771 0 40 BDAB CCC(=O)Nc1cc(C)ccc1OCC(=O)O 217373073 MCXBDEXAGRQFTH-UHFFFAOYSA-N 237.255 1.807 0 40 BDAB Cc1ccccc1CN[C@H]1CCCNC1 43327096 VALRSSHULKTZPQ-ZDUSSCGKSA-N 204.317 1.837 0 40 BDAB COc1cccc(NC(=O)c2nccnc2N)c1 45651414 PTSYBZULYOHBSN-UHFFFAOYSA-N 244.254 1.320 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 45952389 VUEHQGJOZSPWQZ-SECBINFHSA-N 213.277 1.054 0 40 BDAB Cc1cccc([C@@H](O)C2(CN)CCOCC2)c1 85395885 HUHGIBXTPKRYDI-CYBMUJFWSA-N 235.327 1.784 0 40 BDAB Nc1cnccc1C(=O)c1ccc2c(c1)OCO2 199712735 CPIFOLSVYCIQAA-UHFFFAOYSA-N 242.234 1.624 0 40 BDAB O=C(O)Cc1cn2ccc(Cl)cc2n1 40447991 SEQZQBBTYPCPRO-UHFFFAOYSA-N 210.620 1.615 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@H]2CCC[C@H]21 89765073 VMYTWOCAXFQNBW-MWLCHTKSSA-N 219.288 1.814 0 40 BDAB CCCc1nnc(CSCC(=O)O)o1 223765817 VVWBJLVDXHTSSM-UHFFFAOYSA-N 216.262 1.340 0 40 BDAB NCc1ccn(-c2c(F)cccc2F)n1 82640878 IFZYCANJSKCLHJ-UHFFFAOYSA-N 209.199 1.609 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@@H]31 225629345 VAEYNUJPFKNHKN-PQFOHKHZSA-N 223.272 1.345 0 40 BDAB Cc1nnc2ccc(N[C@@H](CCO)C(C)C)nn12 96427262 IQTHLBBFAMNRRI-JTQLQIEISA-N 249.318 1.252 0 40 BDAB CCc1c(COC(C)=O)[nH]c(C(=O)O)c1C 95215902 DQLXUULZPYZLLL-UHFFFAOYSA-N 225.244 1.647 0 40 BDAB COc1cc(O[C@H]2CCCNC2)ccn1 95483697 LNYDGTFNMZASHI-JTQLQIEISA-N 208.261 1.221 0 40 BDAB CCC[C@H](C)N1CCN2CCOC[C@H]2C1 330031801 DMIRQNCZLNRQOI-NWDGAFQWSA-N 212.337 1.191 0 40 BDAB COC[C@H]1CCCN(C(=O)Nc2cccnc2)C1 95396773 YEINAXBLHFPTTJ-NSHDSACASA-N 249.314 1.972 0 40 BDAB C[C@H]1CCC[C@@H](C)CN1S(C)(=O)=O 98013620 HRKWKEAHPUKGAR-BDAKNGLRSA-N 205.323 1.457 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccccc1F 242688668 VWHZWDWGOAOBKG-QWRGUYRKSA-N 237.274 1.644 0 40 BDAB Oc1nc([C@@H]2CCCN2)nc2ccncc12 253536338 NYNVJYWMUIFUNC-VIFPVBQESA-N 216.244 1.155 0 40 BDAB CCOC(=O)[C@]1(C(=O)O)C[C@]1(C)CC 256054645 XEFCQQDUJQJTEU-VHSXEESVSA-N 200.234 1.441 0 40 BDAB CC(=O)Nc1ccc(N)c(Br)c1 66133985 PSEUXPZMHFLIIE-UHFFFAOYSA-N 229.077 1.990 0 40 BDAB in-vitro c1ccc2c(N3CCCNCC3)ncnc2c1 37715713 DNXKXLPSRGAVGZ-UHFFFAOYSA-N 228.299 1.430 0 40 BDAB C[C@H]1CCCCN1C(=O)c1ncccn1 56906764 ZMVACOSNCGTODH-VIFPVBQESA-N 205.261 1.491 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)C1CCCC1 42511563 ICFBMZAODVXRGJ-JTQLQIEISA-N 221.304 1.578 0 40 BDAB Cc1ccccc1OCc1ncnn1C 88583613 XNWDUTNAUYVPJW-UHFFFAOYSA-N 203.245 1.703 0 40 BDAB COCCCN1CCCN(CC2CC2)CC1 96476120 UWOMPWVRJKLBPL-UHFFFAOYSA-N 226.364 1.441 0 40 BDAB C[C@@H]1O[C@H](C(Cl)(Cl)Cl)NC1=O 1735923 POJOLBZNOBOLAH-ZAFYKAAXSA-N 218.467 1.218 0 40 BDAB C/C=C/C(=O)N1CC[C@H](Oc2ccc(C)nn2)C1 225422367 AQTFCRBAIAIKDI-UFFNRZRYSA-N 247.298 1.341 0 40 BDAB COc1ccc(-c2cnc(N)cn2)cn1 21987502 WEJFAKXXCCYSLB-UHFFFAOYSA-N 202.217 1.129 0 40 BDAB Cc1ccnc(-c2cc(C(=O)O)no2)c1 257952214 FXPGCUIIIFSUHX-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB CCOC(=O)[C@H]1NCCc2c1[nH]c1ccccc21 31841573 VNHHPTIPSYSQIG-ZDUSSCGKSA-N 244.294 1.918 0 40 BDAB COC(=O)/C=C/c1cc(C)c(C(=O)OC)o1 5362488 DOQHEOREXQQMAC-SNAWJCMRSA-N 224.212 1.561 0 40 BDAB O=C(O)c1cc(=O)[nH]c(Cc2ccccc2)n1 16857701 ITQOLQHEPHAYSO-UHFFFAOYSA-N 230.223 1.059 0 40 BDAB CC/C=C(/C)C1(CCC)C(=O)NC(=O)NC1=O 16921263 XVDVHWJHDXRAST-VURMDHGXSA-N 238.287 1.495 0 40 BDAB COC(=O)/C=C\S/C=C\C(=O)OC 16923749 HVMQICOARZGTLQ-GLIMQPGKSA-N 202.231 1.093 0 40 BDAB CCOCC(=O)Nc1ccc(N)cc1Cl 19258286 YJVBSZTXMQKJET-UHFFFAOYSA-N 228.679 1.897 0 40 BDAB CC(C)C(=O)N1CCC(C)(c2ccn[nH]2)CC1 205703872 ADAPEOJQHYSQKJ-UHFFFAOYSA-N 235.331 1.946 0 40 BDAB C=CC(=O)Nc1ccc(N2CCCC2=O)cc1 12937106 RRWINAXQMJHSAD-UHFFFAOYSA-N 230.267 1.938 0 40 BDAB in-vitro Cc1nc2cnccc2c(=NC2CCC2)[nH]1 1888854714 UWCAENKDPDGTQK-UHFFFAOYSA-N 214.272 1.720 0 40 BDAB COC[C@@](C)(CCO)NC[C@H]1C[C@H]2C=C[C@H]1C2 101544146 BUCPRTRBEFCLKS-IGQOVBAYSA-N 239.359 1.576 0 40 BDAB CCN1CCC2(C1)CN(C(=O)C1(F)CC1)C2 1565545634 JKFVINVIYZXWSW-UHFFFAOYSA-N 226.295 1.043 0 40 BDAB CC(=O)N1CCC(=O)N(C(C)=O)c2ccccc21 268902 XQPWBNMUQZEOOK-UHFFFAOYSA-N 246.266 1.323 0 40 BDAB CC1=N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 5767800 DEAAKPHRJVNJBN-LLVKDONJSA-N 228.251 1.986 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@H]1CCOC1=O 1857794282 VKJZVIQEDGQJBV-SECBINFHSA-N 223.203 1.327 0 40 BDAB CC(=O)N[C@H]1CCCN(Cc2ccccc2)C1 40089039 MGTPZEGFFWIFPK-AWEZNQCLSA-N 232.327 1.787 0 40 BDAB S=C1N[C@H]2CCCC[C@@H]2N1CN1CCCC1 353187 JFHUKDUHJMPSOQ-QWRGUYRKSA-N 239.388 1.541 0 40 BDAB CN(C)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 41117301 HTBKNJUKOFJBAS-VHSXEESVSA-N 212.293 1.311 0 40 BDAB CC(C)[C@@H](NC(N)=O)C(=O)Nc1ccccc1 32975867 XYIAYSNMRQLOMG-SNVBAGLBSA-N 235.287 1.318 0 40 BDAB CCCN1C(=O)N[C@@]2(O)C(=O)c3ccccc3[C@@H]12 506336 OGSCCHLAARGDSZ-MFKMUULPSA-N 246.266 1.048 0 40 BDAB C[C@H]1CN([C@@H](CN)c2cccs2)CCO1 22218472 OFMFEVBNWWMEFZ-UWVGGRQHSA-N 226.345 1.469 0 40 BDAB in-vitro CCc1cc(C(=O)N(C)CC(N)=O)sc1C 46979525 QWOJLCCHABUUIE-UHFFFAOYSA-N 240.328 1.176 0 40 BDAB COCc1ccc([C@H]2CCN[C@@H]2C(=O)O)cc1 92742220 NXTFFGQCGRGHED-NEPJUHHUSA-N 235.283 1.363 0 40 BDAB CC[C@@H](C(=O)O)n1cc(N)c(C(F)(F)F)n1 12399113 ITISNELBHGXFPF-YFKPBYRVSA-N 237.181 1.520 0 40 BDAB in-vitro O=C(O)C[C@H]1CCCN1C(=O)C1CC=CC1 82865986 XQHSLGMOFZHRLB-SNVBAGLBSA-N 223.272 1.418 0 40 BDAB COc1ccc2c(c1)s/c(=N\N)n2C 12410384 QZROAHYPAKJMGP-LUAWRHEFSA-N 209.274 1.023 0 40 BDAB CN1C(=O)CNC(=O)c2ccc(Cl)cc21 1580160 KRRCABDKSTUBBI-UHFFFAOYSA-N 224.647 1.046 0 40 BDAB O=C(CCc1ccoc1)Nc1cnccn1 97146089 SVLOWMNMXQEPLL-UHFFFAOYSA-N 217.228 1.641 0 40 BDAB CC[C@@H](NC1CSC1)[C@H](O)C(F)(F)F 393683862 LDDWIDKIDDEPPS-RQJHMYQMSA-N 229.267 1.393 0 40 BDAB COC(=O)[C@H](O)CC1=CC[C@H]2CC=C[C@H]12 6379611 GOPTYVZTVASCIW-DVVUODLYSA-N 208.257 1.433 0 40 BDAB CCCC(=O)Nc1ccc(OCC(=O)O)cc1 8188721 POTFFGAFVJSFSF-UHFFFAOYSA-N 237.255 1.889 0 40 BDAB Nc1nc(C(=O)Nc2ccccc2)cs1 55176898 FHSQXKSCDPRDRB-UHFFFAOYSA-N 219.269 1.978 0 40 BDAB in-vitro COc1cccc(/C=C(/S)C(=O)O)c1O 100413207 KHYQXQOGAILNKR-VMPITWQZSA-N 226.253 1.756 0 40 BDAB CCOC(=O)/N=c1\nc(N(C)C)ss1 104277048 SUDCFPPAPCRBTM-WEVVVXLNSA-N 233.318 1.328 0 40 BDAB CONC(=O)NCCCn1ccc2ccccc21 45037670 CIVBRAYBDAYLTM-UHFFFAOYSA-N 247.298 1.892 0 40 BDAB Cc1ccc(-c2noc(CC(=O)O)n2)cc1 20269088 DTJLKFLJJUQICD-UHFFFAOYSA-N 218.212 1.672 0 40 BDAB COCCNC(=O)CCc1ccsc1 36396250 YFHZDHCCRCQZSJ-UHFFFAOYSA-N 213.302 1.443 0 40 BDAB C=CC(=O)N1CCN(c2cccc(C)c2)CC1 36334165 GWWCTIXNRJIKAA-UHFFFAOYSA-N 230.311 1.830 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1ccc(F)cc1F 62713191 JRGIOEFELDEYJX-XVKPBYJWSA-N 213.183 1.234 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)on1 45447716 SPBGCUHBQBJBSU-IUCAKERBSA-N 224.260 1.232 0 40 BDAB NC[C@H](c1cccnc1)N1CCCCC1 22171162 CIIUJLFQGCDIQU-GFCCVEGCSA-N 205.305 1.567 0 40 BDAB CSCC[C@H](NCc1ccc(C)o1)C(=O)O 2509935 IWVXMWGWOPMVLA-JTQLQIEISA-N 243.328 1.884 0 40 BDAB c1ccc(CNCCCN2CCOCC2)cc1 2565486 KMFYUJZFLWMNJB-UHFFFAOYSA-N 234.343 1.499 0 40 BDAB c1cncc(OC[C@H]2CC[C@H]3NCC[C@H]3O2)c1 107488057 ZQZHMPUZJIJMCV-JHJVBQTASA-N 234.299 1.370 0 40 BDAB CCCN(CC(=O)O)C[C@@H]1CCCCO1 38021870 WOGSXSKKTYDXJM-JTQLQIEISA-N 215.293 1.352 0 40 BDAB CCOc1ccc(C(=O)NCC2(CO)CC2)cc1 49461783 RFOQXZJVQHZMRO-UHFFFAOYSA-N 249.310 1.588 0 40 BDAB O=c1[nH]c2c(Br)cccc2o1 96034630 PGXJMHBTSZQHDD-UHFFFAOYSA-N 214.018 1.884 0 40 BDAB in-vitro O=C(Nc1nc(C(F)(F)F)n[nH]1)C1CC1 6279537 QJGJBPQNWUQFTG-UHFFFAOYSA-N 220.154 1.172 0 40 BDAB Cc1ccc(NC(=O)c2nn[nH]c2O)cc1 4475924 CCCUPWFMUGNYDL-UHFFFAOYSA-N 218.216 1.071 0 40 BDAB CN(CCNC1=NCCCN1)c1ccccc1 65503443 IOKXLDQFYOHOPP-UHFFFAOYSA-N 232.331 1.062 0 40 BDAB CC[C@@H](C)[C@@H](C)C(=O)Nc1n[nH]c(OC)n1 97079778 UCPMDNYUOVGZEZ-RNFRBKRXSA-N 226.280 1.434 0 40 BDAB CCN1C(=O)[C@H](C)Oc2c(N)cccc21 15021877 PDYNJNPQTIWICG-ZETCQYMHSA-N 206.245 1.403 0 40 BDAB COc1c(CNc2nncs2)c(C)nn1C 97045238 HISDYEIHDWTGEW-UHFFFAOYSA-N 239.304 1.201 0 40 BDAB CCc1cc(S(=O)(=O)N(C)C)ccc1OC 7616270 BXPSRYSQGCIVRL-UHFFFAOYSA-N 243.328 1.508 0 40 BDAB O=C(CSC1CCCC1)N1CCNC1=O 7655759 JTGQLDLDUNNRPB-UHFFFAOYSA-N 228.317 1.214 0 40 BDAB O=c1c2c([nH]c3ccc(F)cc13)CCNC2 70451502 KJTOLBDLWBKRMU-UHFFFAOYSA-N 218.231 1.313 0 40 BDAB CC(C)=CCN1CCc2c(ncn2C)C1 69873013 JHWVIBPYALWNLZ-UHFFFAOYSA-N 205.305 1.744 0 40 BDAB Nc1cc(NCc2ccc(F)cc2)ncn1 82427805 IYEUFLDXYQNOEO-UHFFFAOYSA-N 218.235 1.810 0 40 BDAB O=C(O)c1ccc(CNCc2cccnc2)o1 8702266 VJKZJRSOKVCZNU-UHFFFAOYSA-N 232.239 1.663 0 40 BDAB Cc1nc(NCc2cccs2)n(C)n1 97147975 OWYPODPJBNBWFH-UHFFFAOYSA-N 208.290 1.797 0 40 BDAB COC(=O)Cc1cc(Br)cc(C)n1 306572090 GQCMHUKELFHOCW-UHFFFAOYSA-N 244.088 1.868 0 40 BDAB COc1ccc(CNCCCN)cc1OC 37713073 IMELWWPRAOFGNB-UHFFFAOYSA-N 224.304 1.142 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]1[C@@H]2CN 1535640500 NYOYVUFQDGCPDM-MXWKQRLJSA-N 240.347 1.981 0 40 BDAB FC(F)CNc1cnc([C@@H]2CCCNC2)cn1 72386918 HUWFCHXNWPUYDJ-MRVPVSSYSA-N 242.273 1.621 0 40 BDAB N[C@@H]1CCCC[C@H]1NCc1ccc2c(c1)OCO2 218854999 BVKHEYIEIBVHII-VXGBXAGGSA-N 248.326 1.775 0 40 BDAB Cc1cccc(CN2C[C@H]3C[C@@]3(CN)C2)c1 216531062 CNRWJJZHBABOCP-ZIAGYGMSSA-N 216.328 1.776 0 40 BDAB CC1(C)CC(=O)[C@H]2C(c3ccco3)=NN[C@H]2C1 228976317 FAAMESGVADOKSO-KWQFWETISA-N 232.283 1.961 0 40 BDAB COc1ccc2c(c1)c(CN)c(C)n2C 82593099 HYMANGQZINZRGQ-UHFFFAOYSA-N 204.273 1.954 0 40 BDAB CN(C)C(=O)COc1ccccc1Cl 20117157 PFMRITAPMVECKD-UHFFFAOYSA-N 213.664 1.807 0 40 BDAB CC(C)C(=O)N[C@H]1CCCc2c1cnn2C 40512305 VEXFMWPPJSBCAO-JTQLQIEISA-N 221.304 1.570 0 40 BDAB O=C([C@@H]1COCCO1)N1CC[C@H]2CCCC[C@H]21 89818722 MLPBJYIVPMYDJV-UTUOFQBUSA-N 239.315 1.193 0 40 BDAB OC1(CN2CCc3ccccc32)CCC1 221516898 TUAQQJARJATZOK-UHFFFAOYSA-N 203.285 1.964 0 40 BDAB N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225763043 JDVVYQROBUQBAO-XUTVFYLZSA-N 209.211 1.691 0 40 BDAB Cc1noc(CNC(=O)Cc2cccs2)n1 44226787 LFRNAADXKNCVER-UHFFFAOYSA-N 237.284 1.298 0 40 BDAB Ic1cnc2cn[nH]c2c1 87493333 CLVQRIAHPDIXPV-UHFFFAOYSA-N 245.023 1.563 0 40 BDAB Cc1ccccc1[C@H](O)[C@@H](C)S(C)(=O)=O 96519352 PAPAKOZLGICYRY-MWLCHTKSSA-N 228.313 1.462 0 40 BDAB CC[C@H]([C@@H](O)c1ccccc1)S(=O)(=O)CC 96519531 CZWLKIORRSCDLE-NEPJUHHUSA-N 242.340 1.933 0 40 BDAB CC(C)N1CCc2[nH]c(=O)c(Cl)cc2C1 96510617 WROPBPLDCPVEHO-UHFFFAOYSA-N 226.707 1.795 0 40 BDAB CCCc1nc(C(C)=O)c(C(=O)OCC)[nH]1 38975879 VZPSJLSTXDBKLC-UHFFFAOYSA-N 224.260 1.742 0 40 BDAB in-vitro CSCC[C@@H](N)CN1CCC(C)CC1 96523860 JOVUEJYZHBTTQW-LLVKDONJSA-N 216.394 1.799 0 40 BDAB COc1ccc(NC[C@@H]2C[C@@H]2CO)cc1 96509349 YLWJAEIPDTYFCG-VHSXEESVSA-N 207.273 1.736 0 40 BDAB C[C@@H](c1cnccn1)N1CCCC[C@H]1CO 245204661 FSSCFFPPZZZSSI-QWRGUYRKSA-N 221.304 1.384 0 40 BDAB CCn1ccc(CNc2cnn(CCF)c2)n1 256052634 OCXCPGWMTWZDBF-UHFFFAOYSA-N 237.282 1.681 0 40 BDAB C[C@@H]1CC[C@H]1COc1ccc(CO)cn1 256052828 OVFWYWDBMMXAFO-KOLCDFICSA-N 207.273 1.999 0 40 BDAB Cc1cc(F)ccc1OCC1OCCO1 95734110 NXJSLXKSPNUYQI-UHFFFAOYSA-N 212.220 1.886 0 40 BDAB CC[C@H]1CO[C@]2(CCN(C(=O)c3cc[nH]n3)C2)C1 96089624 BUSRSKXIOUQFOA-ZWNOBZJWSA-N 249.314 1.441 0 40 BDAB Cc1nc(NC(=O)c2cccs2)n[nH]1 69769788 XIKSSCJOHTWCRQ-UHFFFAOYSA-N 208.246 1.427 0 40 BDAB NC1(F)CN(C(=O)OCc2ccccc2)C1 575447775 UMUYHUCUUHHILW-UHFFFAOYSA-N 224.235 1.263 0 40 BDAB CC(C)[C@@H](CCO)NC(=O)OC(C)(C)C 34638897 HYEXCBXDBHHJJY-SECBINFHSA-N 217.309 1.918 0 40 BDAB c1ccc(NCCCN2CCOCC2)nc1 37382415 BOCDYDPRUSDTNV-UHFFFAOYSA-N 221.304 1.216 0 40 BDAB N[C@@H]1CCCN(Cc2ccccc2)C1=O 60051006 ZRGMEPVPIGRPOL-LLVKDONJSA-N 204.273 1.136 0 40 BDAB in-vitro ONCc1ccc(Br)cc1 82913466 NBOKTCZENAQVDB-UHFFFAOYSA-N 202.051 1.928 0 40 BDAB in-vitro Nc1ncc(Br)c(Cl)c1C=O 97758238 ZRSNBTQHQIDBFH-UHFFFAOYSA-N 235.468 1.892 0 40 BDAB COc1cccc(C(=O)C2CCNCC2)c1OC 22012264 GSMJQUNLZPMNPH-UHFFFAOYSA-N 249.310 1.886 0 40 BDAB in-vitro CCOC(=O)N1CC[C@H](Oc2ncccn2)C1 575610747 PEOSVJQMUFVOKS-VIFPVBQESA-N 237.259 1.086 0 40 BDAB Cc1ccc(OCC(=O)N2C[C@H]3C[C@H]2CO3)cc1 378643338 APADPXDOCGBDFJ-WCQYABFASA-N 247.294 1.374 0 40 BDAB O=c1[nH]c([C@@H]2CCNC2)cc2ncccc12 19345434 XOVXBERVUMWZLU-MRVPVSSYSA-N 215.256 1.000 0 40 BDAB Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1ccon1)C2 165491420 FSCXRTAYJKXCRE-QMMMGPOBSA-N 246.270 1.450 0 40 BDAB C/C=C/[C@H](C)C1(CCC)C(=O)NC(=O)NC1=O 1714812 FKUZMHMHFFKCDT-JQTRYQTASA-N 238.287 1.351 0 40 BDAB CCOC(=O)c1ccc(O)c(C(=O)OCC)c1 1736602 BPSXYFMGSNKFDZ-UHFFFAOYSA-N 238.239 1.746 0 40 BDAB COc1ccccc1NC(=S)C(=O)O 36373106 MJWRHELYXDAAKP-UHFFFAOYSA-N 211.242 1.519 0 40 BDAB COc1ccc(/C=C/C(=O)NC(N)=S)cc1 5937323 PVPZRBWQFGNWNM-QPJJXVBHSA-N 236.296 1.068 0 40 BDAB CN1CCN(C(=O)C2CCC2)c2cccnc21 35483269 BADNBJPQBMRDFB-UHFFFAOYSA-N 231.299 1.665 0 40 BDAB O=C(COc1ccc(F)cc1)N1CCC1 70692655 ACUMHUGAAOSSJH-UHFFFAOYSA-N 209.220 1.437 0 40 BDAB CN1CCC(CC(=O)NC[C@@H]2CCCO2)CC1 74920900 UVZFYZPZMHATRO-LBPRGKRZSA-N 240.347 1.014 0 40 BDAB COC(=O)c1[nH]c2ccc(OC)cc2c1C=O 2527010 WMMXFTKKHZYAOL-UHFFFAOYSA-N 233.223 1.776 0 40 BDAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ncccn1 1001328 GLFHVTXLZKMYMA-RKDXNWHRSA-N 247.254 1.082 0 40 BDAB C[C@H](CNCCN1CCOCC1)c1ccccc1 20091424 RRFXCFPBHIWTJP-CQSZACIVSA-N 248.370 1.712 0 40 BDAB CCOc1cc2c(cc1CO)O[C@H](C)C2 20282246 ZGTGQBKWAUUKKD-MRVPVSSYSA-N 208.257 1.901 0 40 BDAB in-vitro O=C(Nn1cnnc1)c1ccc(Cl)cc1 327206 KRHMURKRCBOYDY-UHFFFAOYSA-N 222.635 1.315 0 40 BDAB C[C@@H](CC(=O)c1cccc(N)c1)C(=O)O 345362 DTSNXCOYNWGRNW-ZETCQYMHSA-N 207.229 1.562 0 40 BDAB O=C(O)[C@@H]1[C@@H](C(=O)N2CCCC2)[C@@H]2C=C[C@H]1C2 349086 VDQJAWYQRNBTCR-RCWTZXSCSA-N 235.283 1.132 0 40 BDAB O=C(Cc1ccc2c(c1)OCCO2)NCC1CC1 32906059 BZUWXWZXLBMMSD-UHFFFAOYSA-N 247.294 1.527 0 40 BDAB Cn1nnc2cc(C(=O)N3CCCCC3)ccc21 479805 NCOBGRHOLMRQFN-UHFFFAOYSA-N 244.298 1.594 0 40 BDAB CCCC(=O)N1CCN(Cc2ccccn2)CC1 53194653 SKBVOFZUHXYFQW-UHFFFAOYSA-N 247.342 1.526 0 40 BDAB O=C(O)CCC(=O)[C@@H]1COc2ccccc2O1 518896 NONVECXGZXUMCC-NSHDSACASA-N 236.223 1.260 0 40 BDAB biogenic CC(=O)OC[C@@H]1COC2(CCCC2)O1 2041952 OWQTYBOPWXDGHQ-SECBINFHSA-N 200.234 1.235 0 40 BDAB Cc1ccnc(NC(=O)c2cncc(O)c2)c1 104428796 VVHUQONTAIAEIW-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB COC1=C[C@@H](/C=C/CO)CC(OC)=C1O 100497307 DDZHELIRKBFZSX-MPJRPATESA-N 212.245 1.501 0 40 BDAB OC[C@@H]1CCCN(c2ncccc2F)C1 54701127 QSWQKELMXCKXMP-SECBINFHSA-N 210.252 1.429 0 40 BDAB NCCNC(=O)[C@@H]1CCCc2ccccc21 35650774 ASNYEBSCXSIDAC-GFCCVEGCSA-N 218.300 1.181 0 40 BDAB in-vitro CS[C@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1 48111134 QXVNOBLUGBXKHG-YIZRAAEISA-N 217.334 1.422 0 40 BDAB CN(CC(N)=O)Cc1nc2ccccc2s1 56635637 NHNRSMDIBSJPIX-UHFFFAOYSA-N 235.312 1.213 0 40 BDAB CN(C)c1no[n+]([O-])c1-c1ccccc1 2251398 RMNOCIZKGYQOMO-UHFFFAOYSA-N 205.217 1.041 0 40 BDAB C=CN1COC(C)(C)[C@@H]1C(=O)OC(C)(C)C 100645102 WHEMZRDZRAAVGX-VIFPVBQESA-N 227.304 1.909 0 40 BDAB COC(=O)CNC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 48364857 MLDFHXZLUMBIJF-MWLCHTKSSA-N 239.315 1.514 0 40 BDAB C[C@@](O)(CNC(=O)c1cccc(F)c1)C1CC1 62021571 LUZHMDIBFMJISJ-CYBMUJFWSA-N 237.274 1.717 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CN2CCC1CC2 38436060 PCXZBFXFLZIFEN-ZDUSSCGKSA-N 230.311 1.967 0 40 BDAB C[C@@H](C(N)=O)N(C)CCc1ccc(F)cc1 48922221 VPYKMAWSJOOZKS-VIFPVBQESA-N 224.279 1.174 0 40 BDAB NC(=S)Nc1ccc(N2CCOCC2)cc1 6045254 PPXWFWUPUHAZMH-UHFFFAOYSA-N 237.328 1.179 0 40 BDAB Cc1cccc(C(=O)NCC(=O)N2CCCC2)c1 5173960 ARLUBAHIJIIOEL-UHFFFAOYSA-N 246.310 1.347 0 40 BDAB COCC(=O)NCCCc1cccc(OC)c1 66435297 KDDJRRUTOLUZRE-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB COC(=O)c1ccccc1NC(=O)N(C)C 5508880 WIAYQFNVYDAYIS-UHFFFAOYSA-N 222.244 1.567 0 40 BDAB Cc1noc(CNC(=O)NCCCC(C)C)n1 66178784 NVZJREHPVSEVGL-UHFFFAOYSA-N 240.307 1.613 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(N)=O)cc1 14830668 IURUYBPFJZAMER-XCBNKYQSSA-N 218.256 1.380 0 40 BDAB CN(C)CCCCOc1cc(C(=O)O)ccn1 67801554 NSMOIRAODMTBLN-UHFFFAOYSA-N 238.287 1.500 0 40 BDAB Cc1ccccc1NC(=O)c1ccc(=O)[nH]c1 7609841 SULOOLQEWZTMGE-UHFFFAOYSA-N 228.251 1.936 0 40 BDAB CCn1nc(-c2ccc(F)cc2)oc1=O 69486542 FPRYIGCKUJEQHX-UHFFFAOYSA-N 208.192 1.662 0 40 BDAB CSCCC(=O)N1C[C@H](C)OC[C@H]1C 69441382 PWLRKKHCQUYNRK-BDAKNGLRSA-N 217.334 1.375 0 40 BDAB N[C@H]1CCN(c2cc(-c3ccccc3)n[nH]2)C1 70460165 LCJGDMTWCJEARU-NSHDSACASA-N 228.299 1.614 0 40 BDAB C[C@H](NCCS(=O)(=O)C(C)(C)C)C1CCC1 89629484 VETUZZDBEOUKGH-JTQLQIEISA-N 247.404 1.978 0 40 BDAB CNc1ncc(CNCc2cccnc2)cn1 62717439 INDUHWLFAGXBBA-UHFFFAOYSA-N 229.287 1.203 0 40 BDAB Cc1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)no1 61721968 PNYZQYRRJNZCSF-YUMQZZPRSA-N 238.243 1.278 0 40 BDAB CC(C)COC[C@H]1CNCc2ncn(C)c21 306142346 WWKNHYNZVVYIQH-SNVBAGLBSA-N 223.320 1.280 0 40 BDAB NC[C@H](N)c1ccccc1Br 34155393 PAMGDOWWTHYUTI-QMMMGPOBSA-N 215.094 1.408 0 40 BDAB CCN[C@@](C)(C(=O)O)c1ccc(F)c(F)c1 37181363 VZABCZWFCLLTCJ-LLVKDONJSA-N 229.226 1.874 0 40 BDAB CCCCC(=O)N[C@H](C)CS(=O)(=O)CC 79094631 VTIXFNHPTNGASX-SECBINFHSA-N 235.349 1.116 0 40 BDAB CC(=O)Nc1ccc(-n2ccnc2C)nc1 70256509 SCUKMLIIRKEJDW-UHFFFAOYSA-N 216.244 1.534 0 40 BDAB CCOC(=O)C[C@@H]1CCC2(C1)OCCO2 77052805 GDNHPGUWWYZTSB-VIFPVBQESA-N 214.261 1.483 0 40 BDAB Cc1[nH]c(=O)[nH]c(=O)c1-c1ccc2[nH]ccc2c1 71278756 VGUDWVOWLGZUIN-UHFFFAOYSA-N 241.250 1.520 0 40 BDAB COc1nc(C)cc(C(=O)N2CCCC[C@@H]2C)n1 72240432 CEERMCWOJJQJTN-JTQLQIEISA-N 249.314 1.808 0 40 BDAB CCOC(=O)N(CC)[C@@]1(C)CCS(=O)(=O)C1 217368018 CVJBWYJWJSZTAJ-JTQLQIEISA-N 249.332 1.042 0 40 BDAB CC(C)N1CCC[C@H]1c1cc(CCO)[nH]n1 72381386 DUMIXPHNIFSMHB-LBPRGKRZSA-N 223.320 1.490 0 40 BDAB CC(=O)O[C@@H]1CCc2ccccc2OC1=O 72207303 FTOMKOYDBVLJTG-LLVKDONJSA-N 220.224 1.470 0 40 BDAB CCC(=O)NCCCN1CCc2ccccc21 70250741 ZGAAFYIDKYHIIW-UHFFFAOYSA-N 232.327 1.965 0 40 BDAB C[C@@H](N[C@H]1CCCSC1)[C@@H]1CN(C)CCO1 195558693 KNWZWXIIIKKQEL-WOPDTQHZSA-N 244.404 1.191 0 40 BDAB Nc1cncnc1NCc1ccccn1 86919112 AFBDDSHGNTWSQN-UHFFFAOYSA-N 201.233 1.066 0 40 BDAB Cc1ccc2c(c1)C(=O)[C@H]1C[C@@]1(C(=O)O)O2 85392626 HRMWNGJDKOEXFD-PRHODGIISA-N 218.208 1.413 0 40 BDAB CCOC(=O)c1ccc2[nH]c(=O)sc2c1 45236406 SQSKAZJKRBTRJX-UHFFFAOYSA-N 223.253 1.766 0 40 BDAB C[C@@H](C(=O)N1CC[C@H](O)C1)c1ccsc1 84667439 WRBJVMWKKOCQKY-SCZZXKLOSA-N 225.313 1.445 0 40 BDAB CCOC(=O)c1nc(-c2cccs2)n[nH]1 82431428 LIEXXFOQFCNHBN-UHFFFAOYSA-N 223.257 1.710 0 40 BDAB CCCNC(=O)Cn1ccc(=O)c2ccccc21 225717010 BFFZGFZQAQHNDG-UHFFFAOYSA-N 244.294 1.528 0 40 BDAB CC(C)(C)OC(=O)Nc1cnccc1CCO 138489918 CIRKCHZDOPHNRA-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB NC(=O)Nc1cnn(-c2ccccc2F)c1 88418968 MVSJNIZMJHCKNI-UHFFFAOYSA-N 220.207 1.502 0 40 BDAB O=C(CC1OCCO1)c1ccccc1F 85652185 WRBZJYYIDUTKJY-UHFFFAOYSA-N 210.204 1.771 0 40 BDAB CC1(C)CC(=O)[C@H]2C(c3cccnc3)=NN[C@H]2C1 228939374 LCUZUSXMEANSEJ-JQWIXIFHSA-N 243.310 1.763 0 40 BDAB CO[C@@H](C)CCOC(=O)c1c(C)nn(C)c1C 96442916 GNSFDGHVZROBQA-QMMMGPOBSA-N 240.303 1.619 0 40 BDAB COC(=O)c1ccc2[nH]c(=O)ccc2c1 96517576 TXNYDEDEWIEXSZ-UHFFFAOYSA-N 203.197 1.315 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CNCC[C@@H]21 95626830 GSSIZLVUEGJKBB-STQMWFEESA-N 246.310 1.617 0 40 BDAB Cn1nc(C(=O)O)cc1-c1cccnc1 41211484 QBYKMWUKHHLWDS-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB CC[C@H](C(=O)c1cccc(F)c1)S(C)(=O)=O 96518048 FBSVCDXKFZYUHM-SNVBAGLBSA-N 244.287 1.832 0 40 BDAB CSC[C@@H](C)C(=O)N(C)c1cn[nH]c1 95407013 QQBBYHGAWJJDJC-SSDOTTSWSA-N 213.306 1.372 0 40 BDAB CC(C)n1nc(O)c(Cl)c(Cl)c1=O 242539049 JMXLDOOROQDRKU-UHFFFAOYSA-N 223.059 1.837 0 40 BDAB CCn1ncc(CNCCCOC)c1F 256053070 PVSSAZKWESZNOU-UHFFFAOYSA-N 215.272 1.168 0 40 BDAB Cc1cc(NCc2c(C)nn(C)c2F)n(C)n1 256052239 MMRZNVGBPCKEKT-UHFFFAOYSA-N 237.282 1.522 0 40 BDAB C[C@](O)(c1ccncc1N)C(F)(F)F 256051843 KSBOBRLJCRWROW-ZETCQYMHSA-N 206.167 1.434 0 40 BDAB Cc1ncsc1C(=O)N(C)[C@@H]1COC[C@H]1F 585297730 JSLMBDPYZYRJPC-HTQZYQBOSA-N 244.291 1.260 0 40 BDAB CCC(N)(CC)c1nc(C(F)F)cc(=O)[nH]1 70948638 AYVDAAWIVOXIJK-UHFFFAOYSA-N 231.246 1.682 0 40 BDAB Cc1cc(C)n2cc(CSC(=N)N)nc2n1 4114973 HIEFUBJSQLXHDE-UHFFFAOYSA-N 235.316 1.473 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CN)CC1C2 953075134 VKGVPKSJKMRNNZ-UHFFFAOYSA-N 212.293 1.345 0 40 BDAB C1CNC[C@H](Cc2nc(C3CC3)no2)C1 54301328 FJVVXUCVHCAXTB-QMMMGPOBSA-N 207.277 1.489 0 40 BDAB in-vitro O=c1[nH]ccnc1C(F)(F)C(F)(F)F 91252464 RSAQDMXYNJUNLM-UHFFFAOYSA-N 214.093 1.424 0 40 BDAB O=C(NCCCOC(F)F)NC1CC1 193278983 IUSBWJRHFZAAFO-UHFFFAOYSA-N 208.208 1.077 0 40 BDAB C[C@H](NCCCn1cccn1)[C@H]1CCCOC1 95468518 DMGVYWFEIWNYTB-STQMWFEESA-N 237.347 1.678 0 40 BDAB CN(CC(F)F)C(=O)Nc1ccccn1 103502007 KWMWNXCFORUZHV-UHFFFAOYSA-N 215.203 1.810 0 40 BDAB C[C@@](O)(C(F)(F)F)[C@@](C)(O)C(F)(F)F 12403003 NQCMZARTWFMRLM-ZXZARUISSA-N 226.116 1.613 0 40 BDAB Cc1ccc2c(c1)CCCN2C(N)=S 19424555 RTYWJWCATLGXHX-UHFFFAOYSA-N 206.314 1.991 0 40 BDAB CCNC(=O)c1ccc(CN2CCCC2=O)cc1 19933265 AFUWBAOZQWFZQC-UHFFFAOYSA-N 246.310 1.559 0 40 BDAB CCS(=O)(=O)N[C@@H](C)c1ccccc1OC 20030080 LCCDIGFRGUDGHK-VIFPVBQESA-N 243.328 1.696 0 40 BDAB CC[C@H](C(=O)OC)N1C[C@H](C)O[C@H](C)C1 22123224 KKMJLMSDDAULKG-KXUCPTDWSA-N 215.293 1.047 0 40 BDAB CC(C)N1C[C@H]2CC[C@@H](N=c3cncc[nH]3)[C@H]2C1 2037846611 ULSZBNSBZHYOOY-FRRDWIJNSA-N 246.358 1.429 0 40 BDAB C[C@H]1CCc2[nH]c(=O)c3c(c2C1)C(O)=NC3=N 78549719 SCEWIDVOMGMKCT-YFKPBYRVSA-N 231.255 1.143 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(CC)cc1 4416879 BBQMXUBZHSLTPM-UHFFFAOYSA-N 234.299 1.714 0 40 BDAB CCC(C)(C)OC[C@@H](O)CNCC(C)C 12420012 OSYYEDZJBVTDJY-NSHDSACASA-N 217.353 1.798 0 40 BDAB C/C=C/C(=O)N(CCC)[C@@H](CC)C(=O)N(C)C 1999287 CYZWCBZIBJLKCV-LAHYYIKRSA-N 240.347 1.668 0 40 BDAB in-man C[C@H]1C[C@H](N(C)Cc2cccc(F)c2)C(=O)O1 40023622 NYACOOQHXRJWAZ-CABZTGNLSA-N 237.274 1.962 0 40 BDAB Cc1ccc(CNC(C)(C)C(N)=O)c(C)c1 40673882 NFYBMDLRMRGGEH-UHFFFAOYSA-N 220.316 1.657 0 40 BDAB COc1ccc(CCN)cc1OC(F)F 19263701 WBMGERDZFKGHCN-UHFFFAOYSA-N 217.215 1.798 0 40 BDAB in-vitro CCOC(=O)c1ccc(COC(C)=O)o1 165286 CLVLJVLDCHNKOH-UHFFFAOYSA-N 212.201 1.519 0 40 BDAB c1cncc(-c2n[nH]c(-c3cccnc3)n2)c1 173677 QRUAQEICKNABEF-UHFFFAOYSA-N 223.239 1.929 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(C)cc1O 42236583 PFJSHAQAXXUGBQ-UHFFFAOYSA-N 236.271 1.165 0 40 BDAB COc1ccc(-n2nc(C)cc(N)c2=O)cc1 1758378 NSQLGICVHTVEHD-UHFFFAOYSA-N 231.255 1.132 0 40 BDAB Cc1cccc(C(=O)NCc2ccnn2C)c1C 23193550 JMQCFHYINZHCGT-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB O[C@@H](COc1ccccc1)CN1CCCC1 3163679 XEDQVFQFJYJTOY-GFCCVEGCSA-N 221.300 1.522 0 40 BDAB COc1ccc(OC(=O)/C=C/N(C)C)cc1 1384829 YCGOYKANORUHSC-CMDGGOBGSA-N 221.256 1.676 0 40 BDAB Cc1ccsc1CNC(=O)[C@@H]1CCCO1 25677247 VSGDOQJSPFKMLV-VIFPVBQESA-N 225.313 1.852 0 40 BDAB CC(=O)Cn1cnc2ccsc2c1=O 26017593 ZBATUWIFHGBGTJ-UHFFFAOYSA-N 208.242 1.047 0 40 BDAB Cc1cc(NN)nc(Nc2ccc(F)cc2)n1 44845921 WSEREEXTFGBXQN-UHFFFAOYSA-N 233.250 1.953 0 40 BDAB CC(C)c1cc(C(=O)NC[C@@H](C)CCO)on1 84622481 AEFUFSPPNNVRRV-VIFPVBQESA-N 240.303 1.546 0 40 BDAB CN(Cc1ccccc1)C(=O)/C=C\C(=O)O 100258880 LFWYJFPYELUEKZ-FPLPWBNLSA-N 219.240 1.286 0 40 BDAB O=c1[nH]ccn2nc(-c3cccs3)cc12 57352249 XGZQKQQKMLNRHO-UHFFFAOYSA-N 217.253 1.751 0 40 BDAB CN1[C@H]2CC[C@H]1CC(N)(C(F)(F)F)C2 100542856 IUBSYSDDJKSNDV-BQBZGAKWSA-N 208.227 1.503 0 40 BDAB Cc1nc2c(cc1C(=O)O)c(C)nn2C 12879538 WZWIHKVNALDKET-UHFFFAOYSA-N 205.217 1.283 0 40 BDAB in-vitro COc1ccc(CCc2nnc(N)n2C)cc1 28531960 IBYJPLCASREUGJ-UHFFFAOYSA-N 232.287 1.191 0 40 BDAB O=C1CC[C@]2(C(=O)O)Sc3ccccc3N12 2626485 PHSHEPQIYFWWFV-LLVKDONJSA-N 235.264 1.700 0 40 BDAB CN(C)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 3400228 XQSQFCQRYDQIFR-LLVKDONJSA-N 249.266 1.225 0 40 BDAB CCCC[C@@H](CC)C(=O)N1CCNCC1 20481606 GATHXBFJVRUGRD-LLVKDONJSA-N 212.337 1.635 0 40 BDAB NC(=O)C(=S)Nc1ccc(Cl)cc1 20478536 LOKYXIYNYNHHHW-UHFFFAOYSA-N 214.677 1.565 0 40 BDAB O=C(NCCC1=CCCCC1)c1ccc(=O)[nH]c1 12937279 LPJFRWYSEARPRH-UHFFFAOYSA-N 246.310 1.995 0 40 BDAB C[C@H](c1ccccc1)N(C)C(=O)c1cn[nH]n1 48890080 HGMIXKFLOOEESK-SECBINFHSA-N 230.271 1.638 0 40 BDAB O=C(NCCc1cccnc1)Nc1nccs1 48870257 DAMGJKUPOZDGKA-UHFFFAOYSA-N 248.311 1.902 0 40 BDAB O=C(O)CCC(=O)N1CCC(c2ccccc2)=N1 3887894 VECNTNSSHKQXBN-UHFFFAOYSA-N 246.266 1.488 0 40 BDAB CC(C)[C@H](C)NCCCCN1CCN(C)CC1 95420255 VWTMHHSJAYPOSU-AWEZNQCLSA-N 241.423 1.648 0 40 BDAB O=C1NCCC[C@H]1Nc1nc2ccccc2s1 49491371 QVZLEZIGJCDLLD-SECBINFHSA-N 247.323 1.987 0 40 BDAB C[C@H](Sc1ccc2c(c1)OCCO2)C(N)=O 5018818 HERFTDOBBQUWMX-ZETCQYMHSA-N 239.296 1.424 0 40 BDAB c1cnn(CCCNCCCn2cccn2)c1 5055050 SIUVWIREBIQNCI-UHFFFAOYSA-N 233.319 1.150 0 40 BDAB Cc1nc(-c2cncnc2[C@H]2CCCNC2)no1 19695374 KWBUKJPAJVYZRR-VIFPVBQESA-N 245.286 1.302 0 40 BDAB Cc1csc(CNC[C@@H]2CCCO2)n1 4298839 LYSRGWCTNHIBCS-VIFPVBQESA-N 212.318 1.720 0 40 BDAB in-vitro CCO[P@](C)(=O)CN1CCC[C@@H]1C(=O)O 4413171 XDEJCOWOMGUBSC-GLEZIHRCSA-N 235.220 1.437 0 40 BDAB Cc1cn2nc(C(=O)NC3CCCC3)ccc2n1 1888856611 JXYLXPVOONIAGQ-UHFFFAOYSA-N 244.298 1.710 0 40 BDAB Cc1nnnn1CCSc1ccccc1 96493891 CLDPFHZROHTTMW-UHFFFAOYSA-N 220.301 1.774 0 40 BDAB COc1ccc(OC)c([C@H]2C[C@@]2(CN)CO)c1 62713391 YECZMYYTOKQJNL-DGCLKSJQSA-N 237.299 1.129 0 40 BDAB CC(=O)c1c[nH]c(C(=O)OCc2cc(C)on2)c1 8259227 AGLSBQJLHWKZFB-UHFFFAOYSA-N 248.238 1.871 0 40 BDAB Cc1cnn([C@@H](C)[C@H](C)NCc2nccn2C)c1 69582386 GVRTVVOAQCJPLR-RYUDHWBXSA-N 247.346 1.664 0 40 BDAB COCCN1CCN(CC=C(C)C)C[C@H]1C 69847451 RXIWXBQBGGUKSI-CYBMUJFWSA-N 226.364 1.605 0 40 BDAB CC1(C)CCC(C(=O)NCCOC(N)=O)CC1 97085123 ROEWJHGHMNQLNF-UHFFFAOYSA-N 242.319 1.414 0 40 BDAB C[C@H](c1ccccn1)N1CCC[C@H](O)C1 72203945 IKDJNGOSFJDSOY-MNOVXSKESA-N 206.289 1.599 0 40 BDAB COCCC(=O)N[C@H](c1nccc(C)n1)C1CC1 95979739 FWMJGTOOAMYZNK-LBPRGKRZSA-N 249.314 1.389 0 40 BDAB c1cn2c(n1)[C@H](CNCc1cnc[nH]1)CCC2 89884728 UXRQHMWAFOAAFH-JTQLQIEISA-N 231.303 1.273 0 40 BDAB Cn1nc(-c2ccccc2)c2c1C[C@@H]1CNC[C@H]21 306144870 ZQYZSZMIEKVLMY-NEPJUHHUSA-N 239.322 1.946 0 40 BDAB CC(C)(Br)C1(C)OCCO1 3852064 PVRMVHGIFDCFTR-UHFFFAOYSA-N 209.083 1.923 0 40 BDAB biogenic C[C@H]1CCCN(C(=O)c2cccnn2)CC1 527534568 UWHALOQCMOXQSH-JTQLQIEISA-N 219.288 1.739 0 40 BDAB Cc1cc(C)nc(N2CCC[C@](C)(C(N)=O)C2)n1 72382101 ZVISBSPWENYYSM-ZDUSSCGKSA-N 248.330 1.185 0 40 BDAB CC(C)NC(=O)c1ccc2c(c1)ncn2C 74705388 MILPCGOWLBBQOW-UHFFFAOYSA-N 217.272 1.712 0 40 BDAB COc1cccc2c1[C@H](C(=O)O)CCO2 75068861 IWTNWSQVAJJISZ-SSDOTTSWSA-N 208.213 1.646 0 40 BDAB COC(=O)CN1CCC(C(F)(F)F)CC1 34785233 LYTGRAPHPAHXSU-UHFFFAOYSA-N 225.210 1.434 0 40 BDAB CO[C@@H]1CN[C@@H](c2nc3ccccc3n2C)C1 36895868 IQGFSCUPFDVPHW-GXSJLCMTSA-N 231.299 1.623 0 40 BDAB N[C@H](Cc1ccc(-c2ccccn2)nc1)C(=O)O 33962274 VWTQURBMIRJISI-SNVBAGLBSA-N 243.266 1.098 0 40 BDAB in-vitro COc1cccc(C[C@@H]2COC(=O)C2)c1 34415377 WESGCSPEVZMPOR-JTQLQIEISA-N 206.241 1.801 0 40 BDAB in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 79062187 SNCYGCVDBMVSBB-MRVPVSSYSA-N 201.266 1.642 0 40 BDAB O=C(NCC[C@@H](O)c1ccco1)c1ccco1 72242661 UVUNKDPYMQKHLX-SECBINFHSA-N 235.239 1.726 0 40 BDAB CCOC[C@H](C)OC(=O)c1cscn1 190753118 MTOWNYGDMXWIGO-ZETCQYMHSA-N 215.274 1.725 0 40 BDAB Cc1ccccc1[C@H]1C[C@@H]1C(=O)N[C@@H](C)C(=O)O 195542089 IZGSDCFQMCYZJP-WCQGTBRESA-N 247.294 1.688 0 40 BDAB O=C(Cc1cccs1)NCC1(CO)CC1 49461679 KHFJBRQRWRWNMC-UHFFFAOYSA-N 225.313 1.179 0 40 BDAB c1ccc2c(c1)CCN2C[C@@H]1CCNC1 42783434 AWHKFFSMZCYUBM-LLVKDONJSA-N 202.301 1.659 0 40 BDAB CC(C)c1cccc(-n2cc(O)c(C(N)=O)n2)c1 85504049 KECCFTJKPZBFCK-UHFFFAOYSA-N 245.282 1.800 0 40 BDAB CC(C)(C)c1noc(OCc2cnns2)n1 334038106 NSEKKLIPYFMLBW-UHFFFAOYSA-N 240.288 1.798 0 40 BDAB Cc1cccc([C@H](N)[C@@H](C)S(C)(=O)=O)c1 96524799 DTDYLUSMEZVZIM-MWLCHTKSSA-N 227.329 1.428 0 40 BDAB COC[C@@](C)(CCO)N[C@@H]1C=CCCC1 96461293 JXPIGIQHTAOZTF-VXGBXAGGSA-N 213.321 1.472 0 40 BDAB CCOC(=O)c1cc(OC(F)F)n[nH]1 96509283 QADKLPYPSQQGPK-UHFFFAOYSA-N 206.148 1.188 0 40 BDAB COc1ccc(NC(=O)[C@H]2C[C@H]2C)c(C)n1 95414208 XVLPICMAYGGBNG-APPZFPTMSA-N 220.272 1.993 0 40 BDAB Cn1cccc1-c1nc([C@@H]2CCCCN2)no1 96511462 MNRBFQOWGZMKEK-VIFPVBQESA-N 232.287 1.890 0 40 BDAB FCC1CCN(c2ncnc3nc[nH]c23)CC1 295028345 RLNPGSVTFRKTJF-UHFFFAOYSA-N 235.266 1.539 0 40 BDAB CCOC[C@H]1c2c(ncn2C)CCN1CC1CC1 96260282 HITCERALPFOPJV-ZDUSSCGKSA-N 249.358 1.766 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)[C@]1(C)CCCNC1 602985554 LEAYJOBYTRDDGM-JOYOIKCWSA-N 228.336 1.045 0 40 BDAB CCn1cc(CNc2cc(C)nn2C)c(C)n1 256052561 NVJBRDXAGFLPQP-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cc1ccc(OCc2cc(N)nn2C)cc1 257963672 UQXGUESDWCXGRC-UHFFFAOYSA-N 217.272 1.890 0 40 BDAB CCn1cc(NCc2c(C)nn(C)c2F)cn1 256051583 JTEUQDFGKQNNIU-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB CN(C)CC1CN(C(=O)[C@H]2CCC(C)(C)C2)C1 615506475 YFGXWTPTKSSYMN-LBPRGKRZSA-N 238.375 1.833 0 40 BDAB CC[C@H](C)OCc1nn(C)cc1C(=O)O 575441318 CINDFOQNDHFQNH-ZETCQYMHSA-N 212.249 1.433 0 40 BDAB NCc1ccc(S(=O)(=O)C(F)(F)F)cc1 44248924 GRPGALVEJMLHAT-UHFFFAOYSA-N 239.218 1.439 0 40 BDAB NCCOc1ncccc1C(F)(F)F 51870087 SDYUFTUQWPWZFP-UHFFFAOYSA-N 206.167 1.438 0 40 BDAB in-vitro C=CC(=O)N(Cc1ccncc1)C1CC1 37829505 XJENLJZJBXGSSC-UHFFFAOYSA-N 202.257 1.759 0 40 BDAB CC(C)[C@H](C)NC(=O)CN1CCSCC1 47986526 GSISQKKIEVIYGN-JTQLQIEISA-N 230.377 1.196 0 40 BDAB c1cnc(NCc2ccc3c(c2)OCCO3)nc1 46230473 KOYBQTPQVXYQIE-UHFFFAOYSA-N 243.266 1.860 0 40 BDAB C[C@H](C(=O)NC1CCCC1)N1CCCCC1 40460109 BYHGPQHFCNKHAS-LLVKDONJSA-N 224.348 1.920 0 40 BDAB OCC1CCN(CCOc2ccccc2)CC1 41266739 UONXZJLLXVFDOE-UHFFFAOYSA-N 235.327 1.770 0 40 BDAB COC1CCN(c2nccc(N(C)C)n2)CC1 301740906 UPHOYRIOBRYAJF-UHFFFAOYSA-N 236.319 1.158 0 40 BDAB CC(=O)c1ccccc1NC(=O)C1=COCCO1 58431571 SXMATYZULDIZET-UHFFFAOYSA-N 247.250 1.716 0 40 BDAB CCNC(=O)[C@@H](C)Nc1cc(C)ccc1OC 7919480 YLEPVBOQUHGBQA-SNVBAGLBSA-N 236.315 1.940 0 40 BDAB COC(=O)[C@@H]1C[C@@H](c2ccccc2)CC1=O 26895508 TYZDGOORWBBDIX-GHMZBOCLSA-N 218.252 1.922 0 40 BDAB NC1=N[C@@H](c2cccc(Cl)c2)NC(S)=N1 14257412 WXXYVYUJBXBLBU-SSDOTTSWSA-N 240.719 1.542 0 40 BDAB CCCC[C@H](CN1CCOCC1)OCC 19202464 KIQIWKRPGWOZPT-GFCCVEGCSA-N 215.337 1.914 0 40 BDAB N[C@H]1CCc2cc(Br)ccc2[C@H]1O 19795478 SQGHVXDQPFYPPD-VHSXEESVSA-N 242.116 1.756 0 40 BDAB Oc1ccc(-c2nn3cnnc3s2)cc1 163904683 CIUXKUIXJAUJOJ-UHFFFAOYSA-N 218.241 1.558 0 40 BDAB CN(C)CCN1C(=O)CCCc2cc(N)ccc21 35058989 HRXAQFFFDRLNCS-UHFFFAOYSA-N 247.342 1.500 0 40 BDAB CCc1nnc(SCC(=O)O)n1C1CC1 20592036 GPUOXNZVYFKOTC-UHFFFAOYSA-N 227.289 1.352 0 40 BDAB Cn1cc(-c2nccnc2C[C@@H]2CCNC2)cn1 1848353786 OKSHQRNYMLDSDA-JTQLQIEISA-N 243.314 1.029 0 40 BDAB c1ccc2c(c1)CNC(N1CCCC1)=N2 5776483 USUUKMLXKQDLEF-UHFFFAOYSA-N 201.273 1.873 0 40 BDAB C[C@@](N)(Cc1ccccc1Cl)C(=O)O 41227216 MJNHUQQBLNCQJY-SNVBAGLBSA-N 213.664 1.685 0 40 BDAB CC(C)(C)NC(=O)O[C@@H]1CCC[C@H](O)C1 498045786 YIMDDFYJOMXDQQ-DTWKUNHWSA-N 215.293 1.815 0 40 BDAB CN(CCC(F)(F)F)[C@H](C(=O)O)C1CC1 84095174 AZVUGLXWRQQYSD-ZETCQYMHSA-N 225.210 1.734 0 40 BDAB CCN(C)C(=O)c1ccc(C(=O)O)cc1 35347754 ICOYSJIVOIFZLJ-UHFFFAOYSA-N 207.229 1.477 0 40 BDAB O=C(O)[C@@H]1[C@H](C(F)(F)F)[C@H]2CC[C@H]1O2 242400343 AUZBEXWVMFBWAT-ARQDHWQXSA-N 210.151 1.427 0 40 BDAB in-vitro CC(C)c1ncc(Cl)c(C(=O)N(C)C)n1 50121274 QJQZMGFQNMLURO-UHFFFAOYSA-N 227.695 1.955 0 40 BDAB CC(C)CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100001654 MQZLINDXEIXGOM-NAKRPEOUSA-N 237.299 1.282 0 40 BDAB CN1CCN(C(=O)c2ccccc2Cl)CC1 20163946 ODQHPBRGVGTRCR-UHFFFAOYSA-N 238.718 1.728 0 40 BDAB Cn1ncc2c(C(=O)O)cc(C3CC3)nc21 20328922 GRXOHEXNROQVRY-UHFFFAOYSA-N 217.228 1.544 0 40 BDAB in-vitro COC(=O)CCCNC(=O)/C=C/c1cccnc1 40490373 DRMBJOBFPKTSNY-VOTSOKGWSA-N 248.282 1.164 0 40 BDAB CCOC(=O)c1ccc(-n2ccnc2)nc1 40566608 IOIXFIPWOQLKHR-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB in-vitro Cc1nc(C2CCNCC2)sc1C(=O)O 32015206 PMERQKPAQUWZOM-UHFFFAOYSA-N 226.301 1.617 0 40 BDAB O=C(C1[C@@H]2CCC[C@@H]12)N1CCC[C@H](CO)C1 102315703 IFSMQYZQGPZODR-HBNTYKKESA-N 223.316 1.263 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(N)c2)CCO1 21964563 LSRWQYONYUOEGU-VIFPVBQESA-N 220.272 1.130 0 40 BDAB O=C(NC1CCNCC1)c1cc2ccccc2o1 37382798 MEHXRXPJWWRPAS-UHFFFAOYSA-N 244.294 1.915 0 40 BDAB NCC(=O)N(Cc1ccccc1)CC(F)(F)F 37498057 NWPGEGSKUKDIFH-UHFFFAOYSA-N 246.232 1.536 0 40 BDAB CNC(=O)Nc1ccc(OC)c(OC)c1 78787331 WVFOQBKJWGPDJY-UHFFFAOYSA-N 210.233 1.455 0 40 BDAB Cc1ccc(C(=O)OCc2ncnn2C)cc1 79110409 CEXIEVPPSRNOJO-UHFFFAOYSA-N 231.255 1.481 0 40 BDAB CNC[C@@H](O)c1cn(C)c2ccccc12 2002682 XJRPLWKYLPMRIN-GFCCVEGCSA-N 204.273 1.431 0 40 BDAB CCCC[C@@](CC)(SCC(N)=O)C(=O)O 2035488 CMCJKRCXLRARIV-SNVBAGLBSA-N 233.333 1.629 0 40 BDAB O=C(CCc1cccs1)Nc1nc[nH]n1 23142276 ZVCUUEZPYWRLKM-UHFFFAOYSA-N 222.273 1.438 0 40 BDAB CCCNc1ncnc2c1cnn2[C@@H]1CCCO1 2044692 SNEDMNSYYQGXPG-JTQLQIEISA-N 247.302 1.957 0 40 BDAB CCCCSc1nnc(C(F)(F)F)n1N 4294072 KDJVEEQETRWSOS-UHFFFAOYSA-N 240.254 1.903 0 40 BDAB O=C(CNC[C@H]1CCCO1)N1CCCCCC1 4969131 SMSXKIWDXMLHJU-GFCCVEGCSA-N 240.347 1.158 0 40 BDAB COc1cc(OC)cc([C@H]2CCNC2)c1 34319032 HAJKRJTVGSUQQF-VIFPVBQESA-N 207.273 1.781 0 40 BDAB in-vitro CCc1onc(C(=O)O)c1Cc1cn[nH]c1 6658185 MYKSJISWCZSXKS-UHFFFAOYSA-N 221.216 1.249 0 40 BDAB CN(C)c1nnnn1-c1ccc(Cl)cc1 1395888 QKPHBZZPOHBGLN-UHFFFAOYSA-N 223.667 1.382 0 40 BDAB Cc1ccccc1Cc1ccc(NN)nn1 1400032 IKIIFNFLRDBPKD-UHFFFAOYSA-N 214.272 1.661 0 40 BDAB C[C@H](Cn1cccn1)NCc1ccccn1 35272198 FWWRQWMQGDNGSN-LLVKDONJSA-N 216.288 1.456 0 40 BDAB CCN(CC)CCOc1ccc(CN)cc1 1670262 LFPUFCAIFUNCLI-UHFFFAOYSA-N 222.332 1.866 0 40 BDAB in-vitro O=C(O)[C@](O)(c1ccccc1)C(F)(F)F 26509207 XXYXYHGJDXFJPH-MRVPVSSYSA-N 220.146 1.521 0 40 BDAB C[C@H]1COCCN1Cc1nc(-c2ccco2)no1 44914271 PRRINLBTFDKCLJ-VIFPVBQESA-N 249.270 1.550 0 40 BDAB COC(=O)CCCc1nc2ccccc2c(=O)[nH]1 28106790 ZYKZZJCXISGYSQ-UHFFFAOYSA-N 246.266 1.419 0 40 BDAB COc1ccc(C[C@@H](N)CC(=O)O)cc1OC 57955371 YWZFGUUYMMYYJQ-SECBINFHSA-N 239.271 1.048 0 40 BDAB Cc1nnc(NC(=O)[C@H](C)n2cccn2)s1 28276126 BIUJCFYOHUEPPR-LURJTMIESA-N 237.288 1.243 0 40 BDAB CCc1noc(-c2c(SC)n[nH]c2N)n1 62710832 KVQCNQKKPGOYKV-UHFFFAOYSA-N 225.277 1.326 0 40 BDAB CC(C)c1nn(C)c(Cl)c1C(=O)O 36905316 DQVXBAUBNHJBDS-UHFFFAOYSA-N 202.641 1.895 0 40 BDAB in-vitro NC[C@H](Cc1cccc(Cl)c1)C(=O)O 11979181 QRHHAFBBXIODHQ-QMMMGPOBSA-N 213.664 1.542 0 40 BDAB in-vitro OC[C@@H](c1ccc(Cl)cc1)N1CCNCC1 38120796 HWLRKTCRHHWKCQ-LBPRGKRZSA-N 240.734 1.279 0 40 BDAB in-vitro c1ccc(Cc2noc(C3CNC3)n2)cc1 48981054 BZZLDQJGVRTDGB-UHFFFAOYSA-N 215.256 1.347 0 40 BDAB CN(Cc1cc(N)n(C)n1)C1CCCCC1 408715720 CXBBECWXHOTKFB-UHFFFAOYSA-N 222.336 1.767 0 40 BDAB O=C(Cc1c[nH]c2ccccc12)N1CCC1 5173451 FSKSLDXYUGFRIM-UHFFFAOYSA-N 214.268 1.943 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccccc1Cl 6222333 JWBAJRZLJXSYSP-UHFFFAOYSA-N 222.635 1.710 0 40 BDAB Oc1nncc(Sc2ncccn2)c1Cl 20030781 QEVZJINCNJAWPW-UHFFFAOYSA-N 240.675 1.777 0 40 BDAB CN(C)C(=O)CCN1CC[C@H](c2ccccc2)C1 65541055 HAVZMHCJQBPJDQ-AWEZNQCLSA-N 246.354 1.954 0 40 BDAB NCc1cccc(C(=O)N2CCCC2)c1 19722438 OLYWWGPMQIRDOP-UHFFFAOYSA-N 204.273 1.381 0 40 BDAB C[C@H](NC(=O)[C@H]1CCC(=O)N1)c1ccccc1 4727393 JVGNGXYORDYMPR-GXSJLCMTSA-N 232.283 1.142 0 40 BDAB CCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O 14717443 OIUPBOONLQPLQI-QMMMGPOBSA-N 212.245 1.893 0 40 BDAB biogenic,in-vitro Cc1ccc(NS(=O)(=O)N(C)C)c(C)c1 5750504 YCIUUVTVGQNSPH-UHFFFAOYSA-N 228.317 1.522 0 40 BDAB Cn1ccc(-c2ncc(C(=O)O)s2)n1 83571585 HWAPCWABOPYFKE-UHFFFAOYSA-N 209.230 1.242 0 40 BDAB C[C@@H](N)c1cc(F)ccc1N1CCN(C)CC1 19872022 HLPGRTXQCLEWBN-SNVBAGLBSA-N 237.322 1.597 0 40 BDAB in-vitro Cn1nccc1CN1CCOc2ccc(F)cc21 91072032 JRPGRBZMZLQYMH-UHFFFAOYSA-N 247.273 1.958 0 40 BDAB CC(C)(C)[C@H](NCCc1ccccc1)C(N)=O 96444990 KGVWNXHINBFZRF-GFCCVEGCSA-N 234.343 1.719 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccncc2)[C@@H]1CN 70176106 PEORCEXUPLLNEP-ZYHUDNBSSA-N 233.315 1.281 0 40 BDAB CCOC(=O)CNc1ccc(OC)c(OC)c1 20045861 RZGCUWGDWDLWCB-UHFFFAOYSA-N 239.271 1.679 0 40 BDAB CCc1onc(-c2cncn2C)c1C(=O)O 85169218 PLSLYXSTKVOVRU-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB NC(=O)[C@@]1(CCCc2ccncc2)CCCN1 72344213 AWOZLZPQDJHDAT-CYBMUJFWSA-N 233.315 1.012 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cn1 95961749 JZOICXDVPSBVFI-KOLCDFICSA-N 248.282 1.373 0 40 BDAB C[C@@H](O)[C@@H]1CCCN(Cc2ccco2)C1 97236882 VJXYYJQMSDWDSK-GHMZBOCLSA-N 209.289 1.872 0 40 BDAB CCN(C(=O)[C@H]1COCCO1)C1CCCCC1 97263014 NEMVHMSDDFGPFQ-GFCCVEGCSA-N 241.331 1.583 0 40 BDAB Cc1n[nH]cc1CNC(=O)NCc1cccnc1 95949743 ZJOMENUIDXXDOX-UHFFFAOYSA-N 245.286 1.113 0 40 BDAB CCCc1c(COC)nn(-c2ccccn2)c1N 26512285 OANYKVHOJHJJHK-UHFFFAOYSA-N 246.314 1.948 0 40 BDAB COC(=O)c1cn(C(C)C)nc1C(=O)OC 39212494 JTSDKYDYTKCBFT-UHFFFAOYSA-N 226.232 1.037 0 40 BDAB N=C(N)c1cc(Br)ccc1N 116938180 MZCKACPWIMXCNW-UHFFFAOYSA-N 214.066 1.315 0 40 BDAB COC(=O)c1nc(-c2ccc(F)cc2)oc1N 1553704785 WLYRZLKLTYKKDT-UHFFFAOYSA-N 236.202 1.850 0 40 BDAB Cc1cc(O)c(Br)nc1N 35569739 BRMYENYSDDSNMK-UHFFFAOYSA-N 203.039 1.440 0 40 BDAB Cc1ccc(O)c(C(=O)N2CC[C@H](C(=O)O)C2)c1 62117433 GGOVMIUPVPNWIM-VIFPVBQESA-N 249.266 1.247 0 40 BDAB CC(=O)c1nn2c(nc(=O)c3ccccc32)s1 3848833 XYBFYLNBFWSZLW-UHFFFAOYSA-N 245.263 1.507 0 40 BDAB biogenic Cc1ncc(-c2noc(-c3ccccn3)n2)cn1 216619566 UUKSPKMQQFMGSP-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB NCCN(Cc1nccnc1Cl)C1CC1 79422302 DUHNGYPKOVJNLY-UHFFFAOYSA-N 226.711 1.053 0 40 BDAB Fc1ccc(CCN2CCNCC2)c(F)c1 71532838 ALKPXBLADACOTC-UHFFFAOYSA-N 226.270 1.413 0 40 BDAB COC(=O)c1ccc(CN2CCNC[C@H]2C)cc1 39952486 VJJUZMBKVWKSAQ-LLVKDONJSA-N 248.326 1.267 0 40 BDAB CC(=O)Nc1nnc(-c2ccn(C(C)C)n2)o1 38499214 YDFAPYHPNGDIJX-UHFFFAOYSA-N 235.247 1.472 0 40 BDAB NC(=O)[C@@H](N)c1ccc(OC(F)(F)F)cc1 37460192 UQOBZSOOFOMTEU-ZETCQYMHSA-N 234.177 1.070 0 40 BDAB CC(=O)NCCCn1ncc2c(C)cccc21 71196056 IVCXNORWVPJKDZ-UHFFFAOYSA-N 231.299 1.871 0 40 BDAB CCN(CCN)[C@@H]1CCN(Cc2ccccc2)C1 79393573 NXPHMJZNKNRPJY-OAHLLOKOSA-N 247.386 1.542 0 40 BDAB c1ncc(Nc2nccc([C@@H]3CCCN3)n2)cn1 72376745 QKIAKZDZZKCMLJ-JTQLQIEISA-N 242.286 1.435 0 40 BDAB Cc1cc(C)nc([C@@H]2CCCN(C)C2)n1 72381296 VNUFGHQCKGEVKW-LLVKDONJSA-N 205.305 1.903 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H](O)c1ccccn1 39020362 DXTNLDCAFUECLI-SNVBAGLBSA-N 238.287 1.640 0 40 BDAB O[C@@H]1CCN(Cc2ccc(F)cc2F)C1 38538946 FUUQUDAXTKSJOL-SNVBAGLBSA-N 213.227 1.531 0 40 BDAB CSc1nc(Cl)cc(N[C@@H]2CCNC2)n1 72203391 OBXNLLGHSIPVFG-ZCFIWIBFSA-N 244.751 1.626 0 40 BDAB CC(C)(C)c1nc(C2CCNCC2)no1 41218823 DPDIKWZVJPXKGV-UHFFFAOYSA-N 209.293 1.834 0 40 BDAB Cc1ccc(N2C[C@@H](CO)CC2=O)cc1 11893458 AZLGRTUOZKHRSI-JTQLQIEISA-N 205.257 1.340 0 40 BDAB COc1cc(N2CCNCC2)ccc1Cl 83355067 YMAVACUOLRGMRE-UHFFFAOYSA-N 226.707 1.758 0 40 BDAB CN(CC1CCOCC1)[C@H]1CCCNC1 42783287 TYBSOQUCVOCLPN-LBPRGKRZSA-N 212.337 1.097 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@H]31 225629407 VAEYNUJPFKNHKN-LJASKYJCSA-N 223.272 1.345 0 40 BDAB CCOC(=O)CCn1ncc2cc(C)cnc21 47476086 ZFXJSZMTCYDNMO-UHFFFAOYSA-N 233.271 1.693 0 40 BDAB CCCCOc1cc2ncc(CN)c(C)n2n1 225725731 PQYZIXUJZSZHTF-UHFFFAOYSA-N 234.303 1.675 0 40 BDAB O=C([C@@H]1C[C@H]1c1cccnc1)N1CCCO1 195566764 VGJAUOABXLMSSJ-WDEREUQCSA-N 218.256 1.349 0 40 BDAB CC[C@H](C)C(=O)Oc1c(C)nn(C)c1C 96424026 WPJABCKPRZKBOE-ZETCQYMHSA-N 210.277 1.988 0 40 BDAB CN(C)C(=O)NC(=S)c1ccccc1 238306387 QZBZQCRPLIJISK-UHFFFAOYSA-N 208.286 1.633 0 40 BDAB Cn1cc(N)c(O[C@@H]2CC[C@H]3C=CC=C[C@@H]32)n1 95836648 MILYOLUIEFOGPH-JFGNBEQYSA-N 231.299 1.902 0 40 BDAB Cc1cc(=O)n(C)cc1NC(=O)NCC1CC1 96456902 KXAGYXKZKPGHEH-UHFFFAOYSA-N 235.287 1.225 0 40 BDAB CCCCN1CCN(C[C@H]2CCCNC2)CC1 96523679 ZKUDRLQQFCYOOF-AWEZNQCLSA-N 239.407 1.404 0 40 BDAB N[C@H]1CCCN(Cc2cc(C3CC3)[nH]n2)C1 96523558 QQNRWURYYGPADG-JTQLQIEISA-N 220.320 1.210 0 40 BDAB Cc1ccc(C2CC(=O)N(C)C(=O)C2)cc1 91244440 ULTQAKOWPPYEFA-UHFFFAOYSA-N 217.268 1.857 0 40 BDAB CC[C@@H]([C@@H](O)C(C)(C)C)S(C)(=O)=O 96519518 OHZYXWAUGXOAQE-JGVFFNPUSA-N 208.323 1.217 0 40 BDAB CC(C)n1cc(CNc2cnn(CCO)c2)cn1 256054134 VAZGUJBHJYUSHM-UHFFFAOYSA-N 249.318 1.265 0 40 BDAB Cc1ccc(CN2C[C@H](CO)OC[C@H]2C)c(C)c1 253370402 QIGWNQKIPVSOLE-UKRRQHHQSA-N 249.354 1.885 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1[C@H](CO)C2 256053174 QJFWKASCHVGSDE-XWLWVQCSSA-N 241.331 1.918 0 40 BDAB OCCn1ccc(NCc2cccc(O)c2)n1 256054408 WDQGIASOXWTNTG-UHFFFAOYSA-N 233.271 1.193 0 40 BDAB O[C@H]1CC[C@H](Nc2ncc(F)cn2)CC1 100174003 JUDBIHOUIQBAEA-DTORHVGOSA-N 211.240 1.331 0 40 BDAB COC(=O)c1c(F)ccc(C=O)c1F 642814247 AJLHBPPESIWFEQ-UHFFFAOYSA-N 200.140 1.564 0 40 BDAB CN(Cc1cnc[nH]1)C(=O)N1CCSCC1 565236870 XEXKPPGFSTUAQQ-UHFFFAOYSA-N 240.332 1.010 0 40 BDAB CC(C)(N)[C@H](O)COCc1ccccc1 142662355 HZZIMOJSYZEDGL-LLVKDONJSA-N 209.289 1.301 0 40 BDAB NC[C@H](C(=O)O)c1ccc2ccccc2c1 44196565 XEFMMAOXYIOPSX-LBPRGKRZSA-N 215.252 1.967 0 40 BDAB CC(C)NC(=O)N1CCCC[C@@H]1CCO 37895870 CSEJAYARPAIJPV-SNVBAGLBSA-N 214.309 1.341 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](N)C1 39093832 PIFXVPWOUHXSLO-BDAKNGLRSA-N 214.309 1.639 0 40 BDAB in-vitro NCc1cccc(CN2C(=O)CSC2=O)c1 39947720 USKNVYSTBBMMGI-UHFFFAOYSA-N 236.296 1.341 0 40 BDAB in-vitro COCCCCCN[C@H](C)[C@H](C)CO 95941352 YDTLSCPIBFAYMI-GHMZBOCLSA-N 203.326 1.410 0 40 BDAB CCOCC(=O)Nc1ccc(N)cc1F 20157282 UIUQHXCHMHUVKP-UHFFFAOYSA-N 212.224 1.383 0 40 BDAB Nc1cccc(CC(=O)NCC2CC2)c1 20155070 PADQTHCJMFGKAQ-UHFFFAOYSA-N 204.273 1.338 0 40 BDAB Cc1cc(=O)n([C@@H](C)C(=O)O)c2ccccc12 11770113 UKLFURUICKMGON-VIFPVBQESA-N 231.251 1.956 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 12909831 BHQSWUTWEQEFHL-NSHDSACASA-N 247.294 1.829 0 40 BDAB O=CN[C@@H]1CCCc2c1sc1nc[nH]c(=O)c21 3161249 AZYLIPRCYXVJGG-SSDOTTSWSA-N 249.295 1.108 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CO)CC1(C)C 238160913 XTSDZFSFUUQOCF-QMMMGPOBSA-N 215.293 1.767 0 40 BDAB NC[C@@H]1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 107745744 CFGGBMREHKLJTB-CLLJXQQHSA-N 220.291 1.462 0 40 BDAB CC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 40544325 WPQBHUGZFGZJDS-UHFFFAOYSA-N 234.223 1.886 0 40 BDAB in-vitro COCC(=O)Nc1cc(Cl)ccc1O 365174 APPSZKAEVRYDAV-UHFFFAOYSA-N 215.636 1.631 0 40 BDAB COC(=O)CCn1nnc(-c2ccc(C)cc2)n1 416925 RPFVLEVOPYXUDN-UHFFFAOYSA-N 246.270 1.212 0 40 BDAB NC1CCN(c2ncnc3ccccc23)CC1 37500189 XZOKWLMJJODVFF-UHFFFAOYSA-N 228.299 1.557 0 40 BDAB CN1CCC(O)(C(=O)c2ccccc2)CC1 1563465 WTCRIRBUUAZWIF-UHFFFAOYSA-N 219.284 1.326 0 40 BDAB O=C(Nc1cccc(F)c1)c1csnn1 1361024 WDFLXMFCQMKPRQ-UHFFFAOYSA-N 223.232 1.930 0 40 BDAB COc1cccc(C(=O)NC[n+]2ccccc2)c1 1623463 IJPXBQKMYJCLLU-UHFFFAOYSA-O 243.286 1.370 0 40 BDAB Nc1cc(S(=O)(=O)O)cc2cccc(O)c12 1669727 QOGVSLHQIYEIRX-UHFFFAOYSA-N 239.252 1.374 0 40 BDAB COc1cc(OC)c2c(c1)O[C@H]1OC(=O)C[C@H]21 1708685 WEMBJULXMKZRNL-KRTXAFLBSA-N 236.223 1.453 0 40 BDAB CSc1nnc(CCCCCN)o1 2246082 NBONFJYUMBNCKJ-UHFFFAOYSA-N 201.295 1.463 0 40 BDAB N[C@H](C(=O)O)c1ccc(Br)s1 3677173 YWMFPOQBNGNHGW-YFKPBYRVSA-N 236.090 1.595 0 40 BDAB C[C@@H](/C=C/N1CCCC1=O)N1CCCC1=O 3846694 GYXSATFJEGJQTC-ZKXNXJMVSA-N 222.288 1.133 0 40 BDAB Nc1ccc(S(=O)(=O)O)c(C(F)(F)F)c1 4243192 NJMCOEBHSJRZJK-UHFFFAOYSA-N 241.190 1.534 0 40 BDAB COC(=O)c1cc2c(OC)cc(OC)cc2nn1 12505852 DSDCEYAJAHPJQJ-UHFFFAOYSA-N 248.238 1.434 0 40 BDAB CCC(=O)Nc1n[nH]c2nc(C)cc(C)c12 8991793 ZFRBIYGJENXSHV-UHFFFAOYSA-N 218.260 1.923 0 40 BDAB CC(=O)N[C@@H]1c2ccccc2CC[C@@H]1OC(C)=O 4416585 WMQHIGSHTYAMMY-UONOGXRCSA-N 247.294 1.742 0 40 BDAB CN(C)C(=O)c1cn(C)c2ccccc12 12545287 YFZREQOQXZREOU-UHFFFAOYSA-N 202.257 1.880 0 40 BDAB COC(=O)c1cc2c3c(ccc2[nH]1)NCC3 34568346 BAKRAJSNHPLWEL-UHFFFAOYSA-N 216.240 1.923 0 40 BDAB O=Cc1cc(CCC(=O)O)c2cccnc2c1O 57347183 XIZFETLFBLQBDX-UHFFFAOYSA-N 245.234 1.770 0 40 BDAB N=C(N)CCn1ccnc1-c1ccccc1 26898097 WOORIPAGNHODTC-UHFFFAOYSA-N 214.272 1.876 0 40 BDAB CCOC(=O)c1cc(C)nc2cc(C)nn12 36379625 BHMRBTWPKRHQAS-UHFFFAOYSA-N 219.244 1.523 0 40 BDAB in-vitro CC(=O)N1CCC(c2nc(C)no2)CC1 54664345 CQRBZJZZSOLDNV-UHFFFAOYSA-N 209.249 1.104 0 40 BDAB CCOc1ccccc1CNCC(=O)O 36723290 YWMBIQKLIBKDJE-UHFFFAOYSA-N 209.245 1.260 0 40 BDAB Nc1cnn(COc2ccccc2F)c1 2535045 LPUUYTSQADHXSP-UHFFFAOYSA-N 207.208 1.641 0 40 BDAB Cc1cccc([C@@H](CC(=O)O)NC(N)=O)c1 12998127 DIEWXCQMNINIJP-SECBINFHSA-N 222.244 1.179 0 40 BDAB in-vitro Cc1nc2n(n1)CCN(C(=O)c1ccccc1)C2 72311765 GRWTYVZHZOPNJP-UHFFFAOYSA-N 242.282 1.243 0 40 BDAB CCc1nnsc1C(=O)Nc1c[nH]nc1C 49476284 KERUPPLOZBYSHN-UHFFFAOYSA-N 237.288 1.384 0 40 BDAB C[C@@H](Sc1ccc2c(c1)OCCO2)C(N)=O 5018820 HERFTDOBBQUWMX-SSDOTTSWSA-N 239.296 1.424 0 40 BDAB CN(C(=O)CNCC1CC1)c1ccc(F)cc1 49965858 FLDQPEICBDIMGU-UHFFFAOYSA-N 236.290 1.788 0 40 BDAB CC(=O)Nc1cccc2c1ccn2CC(=O)O 96113708 VPHYPSQYMVEFCA-UHFFFAOYSA-N 232.239 1.684 0 40 BDAB COC(=O)C[C@@H](N)c1cccc(C)c1C 13943605 IHDUVJKGWOQEDO-LLVKDONJSA-N 207.273 1.866 0 40 BDAB NC[C@@H]1CCCN(c2nc3cccnc3s2)C1 409429940 UOWUMIHDHSYMBP-VIFPVBQESA-N 248.355 1.866 0 40 BDAB Cc1cc(CN2CCC[C@H]2Cn2cccn2)on1 71875571 SXGPLJJFXSFSIA-LBPRGKRZSA-N 246.314 1.844 0 40 BDAB CC(C)=CCN1CCN(C[C@@H](C)O)[C@H](C)C1 71864364 YOMFEJFAWPOBNE-CHWSQXEVSA-N 226.364 1.340 0 40 BDAB N[C@@H]1CC[C@H](C(=O)N2Cc3ccccc3C2)C1 91546467 BUANGQNRIZHFLG-GXFFZTMASA-N 230.311 1.656 0 40 BDAB NCc1ccnn1Cc1cccc(F)c1 70631059 PYWWKXNGOKIQNA-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB Cc1ccc(CCC(=O)N(C)CCC(=O)O)o1 97018608 GGJFZPTZRDVTEC-UHFFFAOYSA-N 239.271 1.454 0 40 BDAB NC[C@H]1CCC[C@H]1NC(=O)c1cscn1 84212491 YUBAHAUFVLCCKB-HTQZYQBOSA-N 225.317 1.000 0 40 BDAB Cn1cnnc1NC(=O)[C@@H]1CC=CCC1 97143502 NEHQVMWLFNGJAY-MRVPVSSYSA-N 206.249 1.110 0 40 BDAB CC(C)(C)CC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 85006600 VLTRJMSKMBVFEC-RKDXNWHRSA-N 227.304 1.792 0 40 BDAB Cn1ncnc1NC(=O)CCCc1ccccc1 89741190 TXTCMWBFUIGZMU-UHFFFAOYSA-N 244.298 1.777 0 40 BDAB O=C(O)c1cncn1Cc1ccccn1 75603083 WIDSGFWWZPDHPI-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB Cc1nn(-c2ccccn2)c(C)c1CCN 20397172 CYTTYUOWSNHCFY-UHFFFAOYSA-N 216.288 1.385 0 40 BDAB Cc1c(C(=O)O)cccc1N1C(=O)CCC1=O 61857506 POHLCYRJQQAECO-UHFFFAOYSA-N 233.223 1.347 0 40 BDAB C[C@H]1CCCCN1Cc1cc(N)nn1C 408717135 WDCJVLGDBRASLM-VIFPVBQESA-N 208.309 1.377 0 40 BDAB Cc1noc([C@H]2CC(=O)N(c3ccccc3)C2)n1 38671017 XRCQTZYCNKBJSR-JTQLQIEISA-N 243.266 1.899 0 40 BDAB NC(=O)[C@H](N)c1ccc(Cl)cc1Cl 37460225 QBNYVGOKHZBVMH-SSDOTTSWSA-N 219.071 1.479 0 40 BDAB Cn1nc(N)cc1CO[C@@H]1CC[C@H]2C=CC=C[C@@H]21 408717099 VTTKXFWWHXFUEK-KGYLQXTDSA-N 245.326 2.040 0 40 BDAB CC(=O)[C@@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 38327432 PKNQPQCDXARDCY-OPRDCNLKSA-N 225.288 1.831 0 40 BDAB Cc1ccc(CNC(=O)c2n[nH]cc2Cl)o1 32501770 FXDDNCGUQZFWBV-UHFFFAOYSA-N 239.662 1.895 0 40 BDAB NC[C@@H]1Cc2cccc(Br)c2O1 211078037 LPAFKXSDIYCCLZ-ZETCQYMHSA-N 228.089 1.711 0 40 BDAB COC(=O)[C@](N)(Cc1ccccc1)C(F)(F)F 34564928 XQERQOFFMFOSES-SNVBAGLBSA-N 247.216 1.662 0 40 BDAB N[C@H](CCC(=O)OC1CCCCC1)C(=O)O 34264853 JSYMWKYNCWQUOY-SECBINFHSA-N 229.276 1.054 0 40 BDAB CCc1nnc(NC(=O)[C@H](N)C(C)C)s1 218821368 OYYXBFJDBGRJFO-SSDOTTSWSA-N 228.321 1.022 0 40 BDAB CCn1c(=O)cc(C)c2cc(N)ccc21 72220800 FWCCIABUUFOIFT-UHFFFAOYSA-N 202.257 1.912 0 40 BDAB Nc1cc(C(=O)O)nn1-c1ccccc1 35572001 MOUMWCTZFHYCJY-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB NC[C@H](N)c1cccc(C(F)(F)F)c1 35677097 PZUVTQYOKUMPDY-QMMMGPOBSA-N 204.195 1.664 0 40 BDAB in-vitro Cc1cc(C)c(C)c(S(=O)(=O)CCO)c1C 78987300 NPIYSNBYFYWVSK-UHFFFAOYSA-N 242.340 1.686 0 40 BDAB CC(C)(C)c1nn2c(c1C(=O)O)OCCC2 225809655 GLGWRXSIMARZBD-UHFFFAOYSA-N 224.260 1.661 0 40 BDAB C[C@H]1CCCCN1C(=O)c1[nH]nc2c1CNCC2 42783798 FCWXTIPYTRJIMH-VIFPVBQESA-N 248.330 1.070 0 40 BDAB CCOc1ccc(C[C@H](C(=O)O)N(C)C)cc1 41278397 LMTWYACFXFKBLQ-GFCCVEGCSA-N 237.299 1.643 0 40 BDAB CC[C@H](O)CNC(=O)c1ccccc1NC 229997987 DYYMZVZRTVKPBI-VIFPVBQESA-N 222.288 1.229 0 40 BDAB CNC(=O)c1cc(N)ccc1NCCCOC 225457700 KPSPCTNSPSHWSY-UHFFFAOYSA-N 237.303 1.077 0 40 BDAB COC(=O)/C=C1/CCN(C(=O)OC(C)(C)C)C1 95076108 KPFJTHNTAJWMEW-CLFYSBASSA-N 241.287 1.727 0 40 BDAB O=C(O)[C@H]1CCN(c2cc(C3CC3)n[nH]2)C1 96517180 GJVZITIFZPLKHV-QMMMGPOBSA-N 221.260 1.198 0 40 BDAB CC(C)Cn1nccc1CNCCCCO 256049484 ADKFIJGXJPLVIV-UHFFFAOYSA-N 225.336 1.401 0 40 BDAB COC(=O)[C@H]1C=CN(C(=O)OC(C)(C)C)C1 260830100 WPMMPGBIXMDFTO-QMMMGPOBSA-N 227.260 1.540 0 40 BDAB CCc1noc([C@H]2CCCn3nccc32)n1 818285255 GOAULQJVWOXCLV-QMMMGPOBSA-N 218.260 1.754 0 40 BDAB CCCNC(=O)c1nn(C(C)C)cc1N 685936718 SODOVGQAJISLAA-UHFFFAOYSA-N 210.281 1.186 0 40 BDAB COC(=O)c1cc(C)c(OC)nc1OC 888086830 VGEMYVQPDYTVMU-UHFFFAOYSA-N 211.217 1.194 0 40 BDAB CNCC(=O)N1CCC[C@@H]1c1ccccc1C 37817335 AMJPNJVCEIVPNB-CYBMUJFWSA-N 232.327 1.878 0 40 BDAB O=C(c1ccc(Cl)nn1)N1CCCCC1 37485527 WTLQIVBSAJHTAD-UHFFFAOYSA-N 225.679 1.756 0 40 BDAB CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cn(C)nn1 1775995538 GLGMSFPAUGBCPL-PHIMTYICSA-N 246.314 1.528 0 40 BDAB CCN(CC(=O)O)C(=O)c1cccc(C)c1C 38015309 DSRWYQGNDUMPKM-UHFFFAOYSA-N 235.283 1.850 0 40 BDAB CCCC(=O)N(CC(=O)O)CC(C)C 57490893 BRXLOCRLJMMAHT-UHFFFAOYSA-N 201.266 1.356 0 40 BDAB Cc1nnc(N2C[C@@H](C)O[C@H](C)C2)s1 77210238 VUOWUHPIQQEEPM-RNFRBKRXSA-N 213.306 1.460 0 40 BDAB Cc1nccn1C[C@H](C)CNC(=O)[C@@H]1C[C@@H]1C 84290764 GENJFCBKOQSMCV-JFGNBEQYSA-N 235.331 1.600 0 40 BDAB CCOC(=O)[C@H](C(C)=O)C1SCCCS1 5459612 MDFLCXIZKBZTMA-QMMMGPOBSA-N 248.369 1.951 0 40 BDAB Cc1cc(O)n2nc(-c3ccccc3)nc2n1 5730283 PGIGABCVMQLZOR-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB O=C(O)CCS(=O)(=O)Nc1ccc(F)cc1 11847652 NLBRWPGTVQEHAP-UHFFFAOYSA-N 247.247 1.042 0 40 BDAB Nc1ccc2c3c(cccc13)S(=O)(=O)O2 16431517 WYUZGCSEVXSGLB-UHFFFAOYSA-N 221.237 1.503 0 40 BDAB CC(C)NC(=O)COc1ccc(C=O)cc1 19472430 BGVCLJHIBYWQGW-UHFFFAOYSA-N 221.256 1.403 0 40 BDAB c1cncc(C[C@H]2CC3(CCNCC3)CO2)c1 205697069 UPQPRQBJCVILDJ-ZDUSSCGKSA-N 232.327 1.783 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O)OC2=O 3846312 YTJIINVGMQPZEF-OKTBNZSVSA-N 212.245 1.439 0 40 BDAB CCOC(=O)/C(=C\c1ccccc1)C(=O)O 5457108 BHKULYKFSYZBQR-NTMALXAHSA-N 220.224 1.718 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NCc1cccnc1 30908738 HQWJPGRCQMXGEU-ZDUSSCGKSA-N 242.326 1.982 0 40 BDAB CCOc1ccccc1C(=O)N1CCC1 12978537 QKMYEXVNQROQBE-UHFFFAOYSA-N 205.257 1.931 0 40 BDAB c1cc(COC[C@@]23CCC[C@@H]2CNC3)ccn1 306142130 WQOGXVJPGNFZTA-KGLIPLIRSA-N 232.327 1.988 0 40 BDAB C[C@@H]1C[P@](=O)(c2ccccc2)OC1=O 494725 CKLWBIKCUCJTTL-XLKFXECMSA-N 210.169 1.783 0 40 BDAB Cc1ccc(-n2ccn3cnnc3c2=O)cc1F 2298070632 MMKAHDNWRXJXDQ-UHFFFAOYSA-N 244.229 1.328 0 40 BDAB Cc1cc(N)nc(Nc2ccc(C(N)=O)cc2)n1 75156679 QCXMWMYZCSVNKH-UHFFFAOYSA-N 243.270 1.210 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](C(=O)O)[C@@H]21 217333729 GUOCNDJUQRXVIX-HRDYMLBCSA-N 241.287 1.717 0 40 BDAB in-vitro CCn1c(=O)cc(C(F)(F)F)[nH]c1=S 100563731 PADFNIWMMUOKTB-UHFFFAOYSA-N 224.207 1.945 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccc(N)c2)[C@@H](C)CO1 52922515 GREHDHMDMKIMGQ-QWRGUYRKSA-N 248.326 1.447 0 40 BDAB CC(=O)Nc1nonc1-n1c(C)ccc1C 54533 JPPCNPLWKDGETA-UHFFFAOYSA-N 220.232 1.436 0 40 BDAB Cc1c(Cl)ccc(S(N)(=O)=O)c1Cl 87277 WZRHMGLCAGBZDI-UHFFFAOYSA-N 240.111 1.949 0 40 BDAB CN(C)CC(CN(C)C)C(=O)C(C)(C)C 1591431 JHRFQCDUDJNNMK-UHFFFAOYSA-N 214.353 1.341 0 40 BDAB CC(C)C1CCC2(CC1)NC(=O)NC2=O 54554474 YGYGYMNTXAXUDV-UHFFFAOYSA-N 210.277 1.411 0 40 BDAB in-vitro CCOC(=O)C1=C(C)N(C)[C@@H]2C=CC(O)=C[C@@H]12 104056008 XKBZKGPALMHNSQ-GHMZBOCLSA-N 235.283 1.765 0 40 BDAB C[C@@H](N)C(=O)c1ccc(Br)cc1 58114650 QYLHFDPIVWASPH-ZCFIWIBFSA-N 228.089 1.979 0 40 BDAB Cc1ccccc1CC(=O)N1CCCC[C@H]1CN 44541703 PHBWCLWLRRZXRJ-AWEZNQCLSA-N 246.354 1.877 0 40 BDAB CCO[C@H](C)C(=O)NCc1cccnc1 58158879 HHBUXGCYTWYULH-SECBINFHSA-N 208.261 1.123 0 40 BDAB COCc1cc(O)n(-c2ccc(F)cc2)n1 116603239 FAOCYJKIJZNPPR-UHFFFAOYSA-N 222.219 1.863 0 40 BDAB CNCC(=O)Nc1ccccc1SC 3301010 PUZRWYXFJJLVHK-UHFFFAOYSA-N 210.302 1.566 0 40 BDAB in-vitro O=C(O)c1cccc(Cc2ncccn2)c1 27846614 CZXRPFHLIMKLEM-UHFFFAOYSA-N 214.224 1.766 0 40 BDAB CCc1nnsc1C(=O)N(CC)CC 58306281 ACXPFDFOYMLQNM-UHFFFAOYSA-N 213.306 1.583 0 40 BDAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1 11754444 XFGPEILKBFQKNZ-JTQLQIEISA-N 234.299 1.694 0 40 BDAB Cc1cc(CN2CCN(C)CC2)c(C)[nH]1 22875023 XXTLPBYHKDCOHH-UHFFFAOYSA-N 207.321 1.379 0 40 BDAB FC(F)(F)c1noc(C2CCNCC2)n1 96872747 WQOUEROUZCZRJS-UHFFFAOYSA-N 221.182 1.555 0 40 BDAB Cc1ccccc1N[C@@H]1C=CS(=O)(=O)C1 3865847 PNWNKJDFBJGZKX-SNVBAGLBSA-N 223.297 1.718 0 40 BDAB O=C(NC1CCCC1)c1cc2c([nH]c1=O)CCC2 49545238 JRCJNAVFSUXWBB-UHFFFAOYSA-N 246.310 1.536 0 40 BDAB O=C(Nc1ccc(O)cc1)c1ccc[nH]1 13983142 SQKRFLMUQYAPAF-UHFFFAOYSA-N 202.213 1.973 0 40 BDAB CN(Cc1ccc(F)cc1)[C@H]1CCOC1=O 65517483 YECYVVJJXSPQAX-NSHDSACASA-N 223.247 1.573 0 40 BDAB C[C@H](N)c1nc(-c2ccc(F)cc2)no1 19785449 WEIBUCILTLDZTG-LURJTMIESA-N 207.208 1.895 0 40 BDAB in-vitro CCCc1nc2cc3c(cc2[nH]1)n(C)c(=O)n3C 6733217 UTKDNGWDDSRXFI-UHFFFAOYSA-N 244.298 1.706 0 40 BDAB CCOC(=O)C[C@H]1CC[C@H](C(=O)O)CC1 308681429 MHKFPZVBEMBDHC-KYZUINATSA-N 214.261 1.831 0 40 BDAB Cc1noc(C)c1C[C@H](C)C(=O)N(C)C 96416883 NIHQHFJWDDQIMY-ZETCQYMHSA-N 210.277 1.558 0 40 BDAB CCN(CC(C)(C)O)C(=O)C[C@@H]1C=CCC1 81746044 FJJXSNFVKLCMDR-LLVKDONJSA-N 225.332 1.962 0 40 BDAB COC(=O)c1cccc2[nH]cc(C(=O)O)c12 82287383 SFSQGVCYTSTWKX-UHFFFAOYSA-N 219.196 1.653 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)NCC1(C2CC2)CC1 97036830 DJJHIOCAVIZSMB-IUCAKERBSA-N 223.272 1.014 0 40 BDAB NC(=O)[C@H]1C[C@]12CCCc1ccccc12 95404726 TZXXNVLCOUTFAV-YPMHNXCESA-N 201.269 1.766 0 40 BDAB CC[C@@H](C)C(=O)N[C@@]1(C(=O)OC)CCSC1 95444096 JMPFGYHPOJUCDQ-KCJUWKMLSA-N 245.344 1.197 0 40 BDAB NC(=O)c1ccccc1OCC1CCOCC1 73968688 JMLVYZHWFGGSQC-UHFFFAOYSA-N 235.283 1.591 0 40 BDAB CCOC(=O)c1nc2c([nH]1)CCCC2=O 22126544 BBTVTOLQSGXKTP-UHFFFAOYSA-N 208.217 1.105 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](n2nccn2)C1 143046871 IEJZROCGEZGFJF-SECBINFHSA-N 238.291 1.460 0 40 BDAB CCSc1ncc(CNC[C@@H](C)O)cn1 62717333 FEIZGRBAFPDTSF-MRVPVSSYSA-N 227.333 1.059 0 40 BDAB CC1CCN(c2nccc(C(=O)O)n2)CC1 32918402 WIBYGRGTBJYLOU-UHFFFAOYSA-N 221.260 1.411 0 40 BDAB Cc1ccc(Oc2n[nH]nc2C(=O)O)cc1 39319292 WJEIGIIBBPQAIQ-UHFFFAOYSA-N 219.200 1.604 0 40 BDAB Cn1nc(C(=O)Nc2cccc(F)c2)cc1N 408715976 HJFGDLNWAONNIG-UHFFFAOYSA-N 234.234 1.394 0 40 BDAB O=C(O)[C@@H]1CS[C@@]23CCCC[C@H]2CC(=O)N13 34781519 XIUGRKJHDQXGDS-LAEOZQHASA-N 241.312 1.305 0 40 BDAB Cc1ccn(Cc2nnc3n2CCCC3)n1 35655577 MLGXXEVUCFWXOL-UHFFFAOYSA-N 217.276 1.168 0 40 BDAB O=NN(CC(=O)O)Cc1ccc(Cl)cc1 31636874 YECNGWGGDRTAJT-UHFFFAOYSA-N 228.635 1.908 0 40 BDAB Cn1nccc1-c1ccccc1OC[C@@H]1CO1 34027902 GZDDANGKRXMDLV-JTQLQIEISA-N 230.267 1.865 0 40 BDAB CNC(=O)CC1CCN(c2cc(C)ncn2)CC1 72348350 QXKIYGAACPWMQF-UHFFFAOYSA-N 248.330 1.138 0 40 BDAB CCC(=O)[C@H]1CCCCN1C(=O)c1cc[nH]c1 185812989 NAQINPUULASAIB-LLVKDONJSA-N 234.299 1.989 0 40 BDAB COc1ccc(N[C@H]2CCC[C@@H]2N)c(OC)c1 218877179 IBZZGXWTOISVDD-QWRGUYRKSA-N 236.315 1.996 0 40 BDAB Cc1nnc2n1N=Cc1cccnc1S2 72414088 CQIZLHGCZYPVEK-UHFFFAOYSA-N 217.257 1.328 0 40 BDAB COc1cccc(C2(N)CCOCC2)c1 40907700 LJULJYVJHFXCGG-UHFFFAOYSA-N 207.273 1.660 0 40 BDAB CCCc1noc(CN(CC)[C@H](C)COC)n1 52218925 UDJKEDVMPYLVKK-SNVBAGLBSA-N 241.335 1.879 0 40 BDAB CCOc1cc(O[C@@H]2CCCNC2)ncn1 79440339 YNVJCPXNRDYOLY-SECBINFHSA-N 223.276 1.006 0 40 BDAB COC(=O)c1ccccc1OC1CCNCC1 42775623 LLMGKBUFCIKRMM-UHFFFAOYSA-N 235.283 1.604 0 40 BDAB CNc1ccc(N)cc1C(=O)OC(C)C 225450961 PDKWJULFOALUGM-UHFFFAOYSA-N 208.261 1.876 0 40 BDAB O=c1[nH]c2cccc(F)c2c(=O)n1C1CC1 229006475 ICDFIUZSEWXAHO-UHFFFAOYSA-N 220.203 1.164 0 40 BDAB COC(=O)[C@@H](C)CN(C)C(=O)OC(C)(C)C 42696302 UTZHJRIZVJUPBJ-QMMMGPOBSA-N 231.292 1.662 0 40 BDAB Cc1ccccc1C[C@]1(O)CCNC[C@H]1C 229556007 ZQKNUFFMYULABB-TZMCWYRMSA-N 219.328 1.898 0 40 BDAB COC(=O)CCSC1CCNCC1 43501281 VQAAYGSCMWBXOY-UHFFFAOYSA-N 203.307 1.035 0 40 BDAB COc1ccc([C@H]2C[C@H]2CN)c(OC)c1 41215846 RPNVHDCLEYPKNI-KWQFWETISA-N 207.273 1.766 0 40 BDAB COc1ccc(C(=O)c2ncco2)cc1 43210554 KTZHDYOBDPLYRN-UHFFFAOYSA-N 203.197 1.914 0 40 BDAB CCOC(=O)c1nc(-c2ccccc2OC)n[nH]1 85385843 YWVWRTOLCBGMDL-UHFFFAOYSA-N 247.254 1.657 0 40 BDAB COC(=O)[C@H]1CCCN1c1ccccc1C(=O)O 82714188 KSYXBLMHXCUABR-LLVKDONJSA-N 249.266 1.527 0 40 BDAB N[C@H]1CCCN(c2nc3cccnc3s2)C1 96515986 MLHFWNHJFPCBLC-QMMMGPOBSA-N 234.328 1.619 0 40 BDAB CC/C=C(\C)C(=O)NCC1(O)CCSCC1 96441141 LFNSGOPSDSKQOY-ONNFQVAWSA-N 243.372 1.717 0 40 BDAB C[C@@H](c1nccs1)N(C)C1CCNCC1 95068198 PLNOKRIRHKKBFF-VIFPVBQESA-N 225.361 1.888 0 40 BDAB Cn1c(S(=O)(=O)O)nc2ccc(Cl)cc21 95532048 RVNXCCCBHSLKGE-UHFFFAOYSA-N 246.675 1.473 0 40 BDAB O=C(O)c1cn(-c2ncnc3c2CCCC3)cn1 94872750 CQFVFNHWAXAPEH-UHFFFAOYSA-N 244.254 1.239 0 40 BDAB O=C1NC(=O)[C@H](Cc2cccc(O)c2)S1 144529043 GRNUQBDCKXWQLQ-QMMMGPOBSA-N 223.253 1.286 0 40 BDAB COCc1n[nH]c([C@H](N)c2cccc(OC)c2)n1 95533560 IUXITGJBGITYFB-LLVKDONJSA-N 248.286 1.008 0 40 BDAB COc1c(C)cccc1CNCC(=O)O 95094821 KCUSWGNRYGGVKK-UHFFFAOYSA-N 209.245 1.178 0 40 BDAB C[C@@]1(CO)CCC[C@@H]1NC(=O)Nc1cccnc1 96434093 ISQZOMGWARGNTE-AAEUAGOBSA-N 249.314 1.754 0 40 BDAB CON(C)C(=O)c1cc(Cl)cnc1F 90411477 BOJJRHJDXGSMHN-UHFFFAOYSA-N 218.615 1.508 0 40 BDAB CCCn1cc(CNc2cn(C)nc2OC)cn1 256055263 ZZAXZSLFNIDGAG-UHFFFAOYSA-N 249.318 1.647 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@@H]1c1ccc(F)cc1 256053351 RCKAXZQXQSZYPS-QWRGUYRKSA-N 236.290 1.835 0 40 BDAB Nc1ncn(C2CCCCC2)c1C(=O)O 256052651 ODQRMBGMYHTTGX-UHFFFAOYSA-N 209.249 1.669 0 40 BDAB CN[C@H](C)C(=O)c1cc2c(cc1OC)OCO2 299817303 SONSUHOOEIVPFR-SSDOTTSWSA-N 237.255 1.215 0 40 BDAB in-vitro CCOC(=O)CCN(CC)C(=O)C(F)(F)F 71636256 DTFFUXGWDWTFLU-UHFFFAOYSA-N 241.209 1.350 0 40 BDAB in-vitro C[C@@H]1CC[C@H](CO)N1C[C@@H]1CC2(CCC2)CO1 880434512 CYAOFELCPVACDK-UPJWGTAASA-N 239.359 1.791 0 40 BDAB Cc1ccc([C@H](C)N(C)CC(N)=O)s1 52132424 HDCXJQLBVZJVFM-QMMMGPOBSA-N 212.318 1.535 0 40 BDAB Cn1ccnc(N2CCc3ccccc3C2)c1=O 266086505 CNSDXBQHSFFASS-UHFFFAOYSA-N 241.294 1.343 0 40 BDAB NC[C@](O)(c1ccsc1)c1ccco1 1775974929 XPHOTJXRAROFHM-JTQLQIEISA-N 209.270 1.536 0 40 BDAB NCCC(=O)OC[C@H]1CCCN2CCCC[C@@H]12 5382564 ANAXOBVFBZOIQA-NEPJUHHUSA-N 240.347 1.143 0 40 BDAB biogenic,in-vitro CNC[C@H](OC)c1ccc(OC)c(OC)c1 14584743 DYEDYZOGYUEUAY-LBPRGKRZSA-N 225.288 1.611 0 40 BDAB CN(C)NC[C@H](O)COc1ccc(Cl)cc1 19167555 WNZSQTAZMAMAHN-JTQLQIEISA-N 244.722 1.146 0 40 BDAB Cc1nc([C@H]2CCCNC2)c2cccnc2n1 19240646 CFCJZXNAIPEHKE-JTQLQIEISA-N 228.299 1.800 0 40 BDAB c1ccc(OCCCn2ccnn2)cc1 128040568 QWGQLWBUTXDCGO-UHFFFAOYSA-N 203.245 1.747 0 40 BDAB Cc1nnc(CNC(=O)NC2CCCCC2)o1 41133930 QFENWYYIHAUYCZ-UHFFFAOYSA-N 238.291 1.510 0 40 BDAB COc1ncc(NC(=O)c2ccccn2)cn1 75172092 GRRNUOJWCFSSRQ-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB C[C@H]1CNCCN(Cc2ccccc2)C1 49661285 DELQSIXFTFPJOQ-LBPRGKRZSA-N 204.317 1.728 0 40 BDAB in-vitro Cc1ccccc1C(=O)N1CCC[C@H]1CN 20182597 PHLTWZUJKCSSTG-NSHDSACASA-N 218.300 1.558 0 40 BDAB C[C@@H](Oc1ccc2c(c1)OCC2=O)C(=O)O 20283903 QMVKMJZYVYLSAU-ZCFIWIBFSA-N 222.196 1.114 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1ccncc1 97018237 CGYITHLPAMWFRB-GFCCVEGCSA-N 236.271 1.455 0 40 BDAB CCC(=O)OCC(C)COC(=O)CC 1596139 LCHSSYJMPNSABL-UHFFFAOYSA-N 202.250 1.529 0 40 BDAB COc1cccc(OC)c1NC1=NCCO1 1639240 OMTQSCUQXFQWLU-UHFFFAOYSA-N 222.244 1.502 0 40 BDAB C[C@@]1(c2ccc(Cl)cc2)OC[C@@H](CO)O1 1641505 IPYOCBWUDXJNGI-GHMZBOCLSA-N 228.675 1.920 0 40 BDAB CNC1CCN(CCc2ccncc2)CC1 37662697 WNXBUQKVPFLNQK-UHFFFAOYSA-N 219.332 1.308 0 40 BDAB in-vitro CCCCCN1CC(=O)N[C@H]1c1csnn1 97052935 CZUZZUVZPHZSEK-SNVBAGLBSA-N 240.332 1.159 0 40 BDAB COC(=O)NC(=O)CN1CCCCCCC1 7486764 YNEPVSDMJCXEIK-UHFFFAOYSA-N 228.292 1.135 0 40 BDAB COc1ccc2cc(CO)c(=O)n(C)c2c1 8733255 LZRLTZQXQNZCQG-UHFFFAOYSA-N 219.240 1.039 0 40 BDAB biogenic Cc1nc2ccccn2c1C(=O)N1CCCC1 59435375 XUIYZADCJBPQNI-UHFFFAOYSA-N 229.283 1.879 0 40 BDAB C[C@@H]1C(=O)Nc2ccccc2N1C(=O)C1CC1 1385997 MUNLQFUQFAFAMP-MRVPVSSYSA-N 230.267 1.770 0 40 BDAB Cc1cccc(NC(=O)c2csnn2)n1 1403379 TWIUXYBYTIRKAK-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CSC[C@H](CCO)Nc1cncc(Cl)n1 72293882 KUACLOXCUSBVJF-ZETCQYMHSA-N 247.751 1.656 0 40 BDAB C[C@H](O)CNCCNCc1cccc(Cl)c1 22074867 HAJZPFSRNPYYRZ-JTQLQIEISA-N 242.750 1.400 0 40 BDAB O=c1cn[nH]c(=S)n1-c1ccc(F)cc1 100070511 WMLZUBSNIWBQCB-UHFFFAOYSA-N 223.232 1.429 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2 103698119 JKPPLSZNFJJAHB-XHNCKOQMSA-N 210.273 1.943 0 40 BDAB COc1ccccc1CC(=O)N1CCC(N)CC1 36723606 VQAIESJSFVIKQI-UHFFFAOYSA-N 248.326 1.187 0 40 BDAB in-vitro CCC(=O)NCc1cc(C(=O)OC)c(C)o1 46265762 FOWPACVWCLHSFW-UHFFFAOYSA-N 225.244 1.401 0 40 BDAB CCCNC(=O)c1ccccc1OC(C)=O 2747451 HTEPLUGIKABCSF-UHFFFAOYSA-N 221.256 1.752 0 40 BDAB COC[C@H](C)NC(=O)[C@H]1COc2ccccc2C1 12888130 QSFZCUIEWFWMCN-CMPLNLGQSA-N 249.310 1.389 0 40 BDAB COc1ccc(C(=O)NC[C@H]2CCCNC2)cc1 19398296 MADYFJKBLUNFBC-NSHDSACASA-N 248.326 1.425 0 40 BDAB C[C@H](NC(=O)c1cccnc1S)C1CC1 48421801 PEDBXPNIGXZNLZ-ZETCQYMHSA-N 222.313 1.899 0 40 BDAB O=C([C@@H]1CNc2ccccc2O1)N1CCCCC1 3888887 OAQWVCPONCDVHR-ZDUSSCGKSA-N 246.310 1.872 0 40 BDAB CC(C)CS(=O)(=O)c1ccc(C(=O)O)cc1 19514316 NMKNLHUSEFYSTH-UHFFFAOYSA-N 242.296 1.815 0 40 BDAB CNC(=O)c1cnc(-c2ccccc2)nc1 49423331 YJLVOWQZXZHDHV-UHFFFAOYSA-N 213.240 1.503 0 40 BDAB COC(=O)CC1(CC(=O)O)CCCC1 96034572 WMRCVFGWAKNFMD-UHFFFAOYSA-N 200.234 1.585 0 40 BDAB in-vitro COc1ccc2c(c1)c1cn[nH]c(=O)c1n2C 5461259 SUCRXNHSPRVXHR-UHFFFAOYSA-N 229.239 1.423 0 40 BDAB COc1cc(/C=C\C(=O)O)cc(OC)c1 5519388 VLSRUFWCGBMYDJ-ARJAWSKDSA-N 208.213 1.802 0 40 BDAB O[C@H]1CCN(Cc2ccc(Cl)nc2)C1 61709323 MXTQEVGFBGHPNN-VIFPVBQESA-N 212.680 1.302 0 40 BDAB COc1ccc(NC(=O)c2ccco2)cn1 5688314 LTTWSZKMDWOWJB-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB Nc1nnc(SC[C@@H]2CCCCO2)s1 6904541 FFBOLIQUSQQRIV-LURJTMIESA-N 231.346 1.782 0 40 BDAB CCCN1CCC(CNC2=NCCCN2)CC1 69350439 COVVRBJNWSSQIY-UHFFFAOYSA-N 238.379 1.047 0 40 BDAB CN(CCc1ccccc1)C(=O)[C@H]1CC[C@@H](N)C1 91545924 LOKZOPRYOQTDRM-UONOGXRCSA-N 246.354 1.815 0 40 BDAB c1ccc(CN2CCC[C@H]2Cn2cncn2)nc1 69621046 NERWBFUPQAYQQH-ZDUSSCGKSA-N 243.314 1.338 0 40 BDAB CCNC(=O)N[C@H](C)COCC(C)C 84791069 SIJLTFXNBHVNLW-SECBINFHSA-N 202.298 1.367 0 40 BDAB COc1ccccc1-n1cc(C)c(N)n1 62606332 XZUKRWWAJXNQSP-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB COc1ncc(NCc2ccco2)cc1C(N)=O 95990096 CJMAJYSRZHNCCR-UHFFFAOYSA-N 247.254 1.394 0 40 BDAB CC(C)CN1C(=O)C[C@H](N)[C@@H]1c1cccnc1 62209892 MZVMWXNKEYQFOP-AAEUAGOBSA-N 233.315 1.338 0 40 BDAB Nc1nn2c(Cc3ccccc3)nnc2s1 20159122 YIDXISPJVUFQNQ-UHFFFAOYSA-N 231.284 1.359 0 40 BDAB CC[C@@H](C)NCc1cnc(N2CCCC2)nc1 62717804 FODNDJFTXBHITF-LLVKDONJSA-N 234.347 1.965 0 40 BDAB Cc1ccc(Nc2ncc(C)c(=O)n2N)c(C)c1 408980317 QNIZJMNYKRAKOQ-UHFFFAOYSA-N 244.298 1.626 0 40 BDAB COCCCNc1ncnc2c(C)nn(C)c12 32649460 DDBUABBDJOAJDC-UHFFFAOYSA-N 235.291 1.120 0 40 BDAB COc1cccc(NCCc2n[nH]c(C)n2)c1 62719237 ITQPAPFGRFCLET-UHFFFAOYSA-N 232.287 1.776 0 40 BDAB COC(=O)c1ccc(N)c2c1CCCC2 39085481 IAKNPTDHQDQDTF-UHFFFAOYSA-N 205.257 1.934 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1NC2 521398698 IXRLWLHDGBGFPX-BBBLOLIVSA-N 226.320 1.652 0 40 BDAB COC(=O)c1ccc(-n2cnnc2)c(Cl)c1 70461751 VORKERGPZQVAHN-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB C[C@@](N)(Cc1ccc(Cl)cc1)C(=O)O 34845537 IVPYXMQYUYFSFC-SNVBAGLBSA-N 213.664 1.685 0 40 BDAB Cc1cccc(CN2C(=O)[C@@H](C)NC2=S)c1 32778558 STVCNBDCFGEYTB-SECBINFHSA-N 234.324 1.600 0 40 BDAB O=C(O)c1cnc2cc(C3CC3)nn2c1 74208919 TVXLRWUPCHWYSP-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB N[C@@H](CCS)C(=O)Nc1ccccc1 34132697 FPUZSQVFPXJSLJ-VIFPVBQESA-N 210.302 1.272 0 40 BDAB COCCN1CCO[C@@H](c2ccc(F)cc2)C1 44736717 VRGRAVNXQXAKIN-CYBMUJFWSA-N 239.290 1.845 0 40 BDAB CNCc1ccc(Br)nc1C 72224009 KWXCEMWWJVQFAO-UHFFFAOYSA-N 215.094 1.872 0 40 BDAB COc1ccc(-n2cc(C(=O)O)ccc2=O)cc1 43671737 FDXGWKCBOAFQEL-UHFFFAOYSA-N 245.234 1.544 0 40 BDAB CN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 81421966 DYZKFWQSHBSJSJ-CYZMBNFOSA-N 236.359 1.633 0 40 BDAB Cc1cc(Cc2c(F)cccc2F)c(=O)[nH]n1 199773408 PGMFCIZNLAIOOE-UHFFFAOYSA-N 236.221 1.947 0 40 BDAB CC1=Nc2ccccc2[C@@H](OCC(N)=O)C1 227148419 LREXHDOYTKTXHR-NSHDSACASA-N 218.256 1.726 0 40 BDAB Cc1c(N)cccc1NC(=O)C1CCOCC1 42768205 PYBIMWSJFKKMNK-UHFFFAOYSA-N 234.299 1.942 0 40 BDAB C[C@H]1C[C@H]2CN(c3ncccn3)CC[C@@H]2O1 96070514 VFUWTBCNPGZZHX-DCAQKATOSA-N 219.288 1.480 0 40 BDAB CC(C)[C@H]1CN(C(=O)[C@@H]2CCCO2)CCO1 95465949 ZTAHEAGXRLMMGI-WDEREUQCSA-N 227.304 1.049 0 40 BDAB COc1ccc(O[C@H]2CCCNC2)nc1 95483721 PGJYHNNFZJFDNQ-JTQLQIEISA-N 208.261 1.221 0 40 BDAB C[C@@H](c1ccncc1)N(C)Cc1ncc[nH]1 91987323 GRPIRWRNQDDZBQ-JTQLQIEISA-N 216.288 1.998 0 40 BDAB CCc1ccc([C@@H]2COCCN2C(C)=O)o1 95398813 YVSLEDBMPWOEMB-NSHDSACASA-N 223.272 1.762 0 40 BDAB CC[C@H](C)[C@@H](N)CN(C)Cc1cn(C)nc1C 96523966 CIECQBFSPNZESK-GWCFXTLKSA-N 238.379 1.534 0 40 BDAB O=C(O)c1cnc2cc(C(F)(F)F)nn2c1 98213907 WVTILSGHCHZPIS-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB CCCn1nc(C)cc1CNc1cnn(C)c1 256051204 IDOIKRNOHRWBFE-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CC[C@](C)(CNC1CSC1)[C@H](C)O 379357912 TVHSAXDZQZDKCF-WCBMZHEXSA-N 203.351 1.489 0 40 BDAB COC(=O)c1cc(C)nc2c1C(=O)CCC2 34530592 ITRKMDQOZBUPBZ-UHFFFAOYSA-N 219.240 1.696 0 40 BDAB COP(=O)(CC1COC(C)(C)OC1)OC 38525147 DVXYRNZPFOXIBV-UHFFFAOYSA-N 238.220 1.871 0 40 BDAB Cc1cc(-c2ccccc2)nn2nnnc12 94993243 YFSLMBOHTJZJCF-UHFFFAOYSA-N 211.228 1.495 0 40 BDAB CC[C@H](C(=O)Nc1ncccc1O)N(C)C 96009103 HTWLYWSNXAFBMW-MRVPVSSYSA-N 223.276 1.066 0 40 BDAB Cc1ccnc(N2CCC[C@@H]2C(C)(C)O)n1 96486981 IMLTZRQASNZRHY-SNVBAGLBSA-N 221.304 1.525 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1ccccn1 97139298 MBCRACSOWPTXSS-AWEZNQCLSA-N 233.359 1.854 0 40 BDAB c1cc(N2CCOCC2)nc(C2CC2)n1 110110982 KQGWNKLDOOVDEB-UHFFFAOYSA-N 205.261 1.191 0 40 BDAB C[C@@H](N)c1nnc(-c2ccccc2F)o1 11586095 CYQCMOQTMJNKEO-ZCFIWIBFSA-N 207.208 1.895 0 40 BDAB NC(=O)COc1ncc(Cl)cc1Cl 1732257 WQVNXJKYHUEKED-UHFFFAOYSA-N 221.043 1.253 0 40 BDAB COc1ccc(Cl)cc1NC(=O)CCN 11755176 CPNVEYJNXFEPNJ-UHFFFAOYSA-N 228.679 1.636 0 40 BDAB in-vitro COc1cc(N2CCCC2)c(OC)cc1CO 217658 JJYRRLXWULYKNF-UHFFFAOYSA-N 237.299 1.796 0 40 BDAB COC(=O)c1ccc(=O)n(-c2ccccc2F)c1 2087050521 VPFXWHQCOIEJHN-UHFFFAOYSA-N 247.225 1.763 0 40 BDAB Cc1nccc(O[C@@H]2Cc3ccccc3[C@H]2N)n1 585652185 LVUWDSXOPZFKSH-TZMCWYRMSA-N 241.294 1.789 0 40 BDAB CCC1(c2ccc(C)cc2)C(=O)NC(=O)NC1=O 3008696 ZYJDWGKPBQDCBX-UHFFFAOYSA-N 246.266 1.009 0 40 BDAB in-vitro CC(C)(C)NC[C@H](O)c1ccc(O)c(C=O)c1 44699356 RNGYKBNYRUYCIV-LBPRGKRZSA-N 237.299 1.626 0 40 BDAB in-vitro CONC(=O)CSc1nc2ccccc2o1 10485870 ZVUBOFFHACXQJT-UHFFFAOYSA-N 238.268 1.598 0 40 BDAB NC(=O)Cc1ccc(-c2csc(N)n2)cc1 20283653 QWXQRYOWKOZNSW-UHFFFAOYSA-N 233.296 1.420 0 40 BDAB in-vitro CNC(=O)CN(C)Cc1ccc(Cl)cc1 40460808 GZJNMLNQYJQMRJ-UHFFFAOYSA-N 226.707 1.518 0 40 BDAB CN1CCC(OC(=O)c2ccccc2)CC1 521322 ITBIONVQXMUSAI-UHFFFAOYSA-N 219.284 1.938 0 40 BDAB Cc1ccc(C)c(CC(=O)N(C)[C@H]2CCNC2)c1 53142055 OJVGHURJQBZXKS-AWEZNQCLSA-N 246.354 1.666 0 40 BDAB O[C@@H]1CSC(=S)N1Cc1ccco1 180303 FLJYESUNHWEXCC-SSDOTTSWSA-N 215.299 1.432 0 40 BDAB CCc1ccc2[nH]c(=O)c(C=O)cc2c1 333766 MDOQOZNUCGBORO-UHFFFAOYSA-N 201.225 1.903 0 40 BDAB C[C@H](Nc1cccc[n+]1[O-])[C@@H](O)c1ccccc1 1565420 NMPNVDNXDKNMNH-SMDDNHRTSA-N 244.294 1.854 0 40 BDAB FC(F)(F)c1nnc(-c2ccccc2)nn1 1565532 XZKKDXKSBWWNKZ-UHFFFAOYSA-N 226.161 1.952 0 40 BDAB CCC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O 1710333 GEIHFBCDLLEMSV-BQYQJAHWSA-N 238.287 1.495 0 40 BDAB CN(C)C[C@H]1C(=O)[C@@H]2C[C@H]1[C@H]1CCC[C@@H]12 4480699 NGVULNLBXHSZGF-KKJSVHSVSA-N 207.317 1.799 0 40 BDAB O=S(=O)(NCC1CC1)c1ccccc1 24433813 ZEEQKMBWAJJCNO-UHFFFAOYSA-N 211.286 1.375 0 40 BDAB NC(=O)CSc1nccc(C(F)(F)F)n1 25054764 DPIGWDPPHIZWGY-UHFFFAOYSA-N 237.206 1.073 0 40 BDAB CN(C)C(=O)Cn1c(C(=O)O)cc2ccccc21 20074791 AYOPKLOXOVIWDD-UHFFFAOYSA-N 246.266 1.428 0 40 BDAB Cc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1 34961938 BFTUMUGHPYXIAV-UHFFFAOYSA-N 239.181 1.552 0 40 BDAB COc1ccccc1CC(=O)NC(C)(C)CO 35103261 KQAAINJQNNRZRO-UHFFFAOYSA-N 237.299 1.125 0 40 BDAB Cc1ccccc1C(=O)Nc1cn[nH]c1 35237539 ADYDDAXFNUUBEG-UHFFFAOYSA-N 201.229 1.970 0 40 BDAB COc1ncccc1C(=O)Nc1cn[nH]c1 35237986 TUUWEWQQXYMRMC-UHFFFAOYSA-N 218.216 1.066 0 40 BDAB CCCCC(=O)N[C@@H](C)c1cnn(C)c1 27919887 DQMBQDWVFWJZHJ-VIFPVBQESA-N 209.293 1.788 0 40 BDAB CN1CCC(NC(=O)/C=C/c2ccco2)CC1 101986171 HGFTZENCAHHPPH-SNAWJCMRSA-N 234.299 1.503 0 40 BDAB O=C(NCCSC(F)(F)F)N1CCC1 84544114 CBEKFHGEJOSYEO-UHFFFAOYSA-N 228.239 1.655 0 40 BDAB COCCSCC(=O)Nc1cccnc1 36396278 HUOBRKSMSZRKKW-UHFFFAOYSA-N 226.301 1.400 0 40 BDAB OCCNc1ncnc2c1[nH]c1ccc(F)cc12 2407893 WILZZOKTRRSCPG-UHFFFAOYSA-N 246.245 1.654 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2ccon2)n1 27982551 XZBRANYSEYPXDB-UHFFFAOYSA-N 220.232 1.127 0 40 BDAB Cc1nc2c(cnn2C(C)(C)C)c(=O)[nH]1 36928371 DEKNRIWRNXEUHY-UHFFFAOYSA-N 206.249 1.183 0 40 BDAB Cn1ccnc1SCc1cc(=O)c(O)co1 11919860 DARRJDGVMAZLGK-UHFFFAOYSA-N 238.268 1.371 0 40 BDAB Cc1cc(Nc2cc(C)n(C)n2)n2ncnc2n1 92826150 FDLJIECJLXTBOX-UHFFFAOYSA-N 243.274 1.218 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1cccc(C)c1 13009592 YIICYCYTEKLBPO-SECBINFHSA-N 220.272 1.458 0 40 BDAB O=C(Cc1c[nH]c2ccccc12)N1CCNCC1 19508777 OTRXVAJGFQFQJN-UHFFFAOYSA-N 243.310 1.142 0 40 BDAB in-vitro COC(=O)CCC(=O)NC(C1CC1)C1CC1 39150265 VKRVWNYDOCGUQQ-UHFFFAOYSA-N 225.288 1.244 0 40 BDAB C[C@@H](O)CCNC(=O)Nc1ccncc1F 97135688 GDUAPQNMUBZPBB-SSDOTTSWSA-N 227.239 1.113 0 40 BDAB Cc1n[nH]c(=O)c(C(=O)NCCC(C)C)c1C 65611903 JWIIHCKXXSLUQI-UHFFFAOYSA-N 237.303 1.163 0 40 BDAB CCOC(=O)c1cc(=O)c2ccccc2n1C 14508070 ANYMJGVZWGJGSA-UHFFFAOYSA-N 231.251 1.715 0 40 BDAB FC(F)[C@H]1N(Cc2ccccc2)CC12CNC2 306145633 LDTFMZVKFFMKIS-LLVKDONJSA-N 238.281 1.726 0 40 BDAB CC1(O)CN(Cc2ccc(Cl)cc2)C1 84356662 GZRCCZVDTWKENI-UHFFFAOYSA-N 211.692 1.907 0 40 BDAB c1ccc(CCNCc2cccnc2)nc1 19916469 RSFYOGQVSGHROD-UHFFFAOYSA-N 213.284 1.809 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)c2ccccn2)[C@@H]1CN 70176198 BUFLXZIOVJJROB-ZYHUDNBSSA-N 233.315 1.281 0 40 BDAB COC(=O)C1(CNC2CCC2)CCOCC1 97372950 GPWAUCWGKZXOOT-UHFFFAOYSA-N 227.304 1.098 0 40 BDAB Cc1cnc(NC(=O)CN2CCCC2=O)s1 60750968 MVOMCERBPDVMPY-UHFFFAOYSA-N 239.300 1.012 0 40 BDAB C[C@@H]1CCCCN1C(=O)C[C@H]1CCCCN1 20597455 YDGAUSYYGSGDDL-VXGBXAGGSA-N 224.348 1.920 0 40 BDAB CCCCOCCCNC(=O)CNC1CC1 64875562 KKIYXSFHEIXAMR-UHFFFAOYSA-N 228.336 1.061 0 40 BDAB CCN1C(=O)N[C@H](c2ccccc2)C1=O 271 SZQIFWWUIBRPBZ-SECBINFHSA-N 204.229 1.299 0 40 BDAB biogenic,fda c1cc(-c2cnc3n2CC[C@@]32CCNC2)co1 306135208 OLBIFCSALMOAMY-CYBMUJFWSA-N 229.283 1.778 0 40 BDAB NC(=O)c1ccc(-c2ccccc2N)o1 73640442 MGKPVEICOINMEF-UHFFFAOYSA-N 202.213 1.628 0 40 BDAB CCOc1cccc2c1NC[C@@H](CN)[C@@H]2O 217537925 XRPXBHTXPHARQS-PELKAZGASA-N 222.288 1.119 0 40 BDAB Cc1ccn2c(=O)c(Cl)c(C)nc2c1 39409931 DFSUFUPGLOJHGV-UHFFFAOYSA-N 208.648 1.965 0 40 BDAB O=C(NCc1ccccn1)N1CCSCC1 42878998 COGWLPLTWFKGKQ-UHFFFAOYSA-N 237.328 1.340 0 40 BDAB COc1ccc(NC(=O)CCn2cccc2)cn1 73156272 GTLYYQDOTCMYDS-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB CCC(=O)N1CCC[C@H]1c1cnccn1 72361313 AHSFDAIVZUMQNH-JTQLQIEISA-N 205.261 1.550 0 40 BDAB C[C@]12CCCCN1[C@@H]1C=CC3=CC(=O)O[C@@]32C1 45952149 XRVWKHDFEMFWCN-BNOWGMLFSA-N 231.295 1.795 0 40 BDAB Cn1ccc(NC(=O)[C@@H]2C[C@@H]2c2cccnc2)n1 84321606 GKGMTUGCLKUSGV-GHMZBOCLSA-N 242.282 1.557 0 40 BDAB O=S=Nc1cccc(N=S=O)c1 139896313 MSRJMYGUGPMYMN-UHFFFAOYSA-N 200.244 1.743 0 40 BDAB COc1ccc(-c2noc(C3CNC3)n2)cc1 43830090 XLIMCEYDJBHYQB-UHFFFAOYSA-N 231.255 1.432 0 40 BDAB COCCn1c(N)nc2ccc(Cl)cc21 228421016 SGACNVJDLXDREU-UHFFFAOYSA-N 225.679 1.918 0 40 BDAB COc1ccc(CN(C)S(C)(=O)=O)cc1C 84093578 HFOTYIIHLCFSJA-UHFFFAOYSA-N 243.328 1.395 0 40 BDAB Cc1cc(N2CCCC2=O)ccc1C=O 199761259 KXJJDSPFLPLVQO-UHFFFAOYSA-N 203.241 1.934 0 40 BDAB O=C(O)c1[nH]nnc1Nc1cccc(Cl)c1 44787399 SLXNLKCVFKEPHX-UHFFFAOYSA-N 238.634 1.900 0 40 BDAB C[C@H](O)CN1CCC[C@@H]([C@@H]2CCCN2C)C1 225528444 QQVNFJUUBWYODO-XQQFMLRXSA-N 226.364 1.173 0 40 BDAB NC(=O)c1cc(F)ccc1OC(F)F 91252283 YVAGFUXIMXZUHA-UHFFFAOYSA-N 205.135 1.526 0 40 BDAB C[C@@H]1C[C@H](NC(=O)NCC(F)F)CS1 334728296 ZNDQFDCZTUWKGD-RITPCOANSA-N 224.276 1.445 0 40 BDAB O=C(c1cc(F)c(O)c(F)c1)N1CCCO1 97096159 SALXKKRUAOODPB-UHFFFAOYSA-N 229.182 1.448 0 40 BDAB COC(=O)CN1CCc2cc(F)ccc2[C@H]1C 98012671 ZUUCBTVSFLJPPH-SECBINFHSA-N 237.274 1.918 0 40 BDAB CSCC[C@H](N)CN(C)C1CCN(C)CC1 96523846 HEOZVWQJBXPTOB-NSHDSACASA-N 245.436 1.093 0 40 BDAB C[C@@H](N)c1nc2cnccc2n1CC1CC1 96510510 SZWQIKMZXHZTEK-MRVPVSSYSA-N 216.288 1.861 0 40 BDAB COc1ccc(-c2ccnc3ncnn23)c(F)c1 96344183 MPTIFEHYPZPPPL-UHFFFAOYSA-N 244.229 1.939 0 40 BDAB Nc1cc(C(F)(F)F)c(Cl)nc1N 96032070 JQYWJKAGWVLYTG-UHFFFAOYSA-N 211.574 1.918 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H]([C@H](N)C(=O)O)C2 252506832 WALVRSLOXOEXQZ-NHRVJRKFSA-N 211.305 1.861 0 40 BDAB Cc1ccc(C2(C(=O)O)CC(=O)C2)c(C)c1 685937485 YDXIAPOOXRJXBF-UHFFFAOYSA-N 218.252 1.989 0 40 BDAB C/C=C/CN1CCN(Cc2ccco2)CC1 40475952 YXZZFFNXWYZNGV-NSCUHMNNSA-N 220.316 1.973 0 40 BDAB CCc1csc(NC(=O)N[C@@H](C)COC)n1 76082143 QONSVCGARWGYQO-ZETCQYMHSA-N 243.332 1.862 0 40 BDAB CC(C)CNC(=O)Nc1ccc(C(N)=O)cc1 40526772 JLYRTCCQYHGGBU-UHFFFAOYSA-N 235.287 1.563 0 40 BDAB CCCO[C@H]1CNC[C@@H](CCC(=O)O)C1 95347933 PUYQLKBEBLRLFW-VHSXEESVSA-N 215.293 1.256 0 40 BDAB COc1nc(N)cc(-c2ccccc2)n1 107240715 DVJJWXUBWTZUTR-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB in-vitro NS(=O)(=O)c1ccc(C2CC2)cc1F 1535541735 STLGYJYJVWXLHO-UHFFFAOYSA-N 215.249 1.351 0 40 BDAB Cc1nc(C(=O)N2CC(CF)C2)cs1 390827392 XKIYTBQGSZKMDG-UHFFFAOYSA-N 214.265 1.493 0 40 BDAB O[C@H]1CCCN(c2ncnc3cc(F)ccc23)C1 72883078 XLRNYGKLWKILLG-JTQLQIEISA-N 247.273 1.730 0 40 BDAB O=C1O[C@@H]2c3ccccc3C[C@H]1[C@H]2CO 5733587 ACXXHNDHLURSNM-HBNTYKKESA-N 204.225 1.065 0 40 BDAB Cn1nccc1[C@@H]1CCCN1CCC(=O)O 12398749 LBWUSXZTMGDIID-JTQLQIEISA-N 223.276 1.032 0 40 BDAB Cc1ccc(NNC2=NC(=S)NC(=O)C2)cc1 17105483 LLNFYBWMCQIIKF-UHFFFAOYSA-N 248.311 1.115 0 40 BDAB O=C1CC[C@]23CC(=O)O[C@@H]2CCC[C@@H]3C1 17251238 QOPGYXFUNBRGFI-HLUHBDAQSA-N 208.257 1.841 0 40 BDAB Cc1ccc(C)c(CNc2cc(=O)[nH]c(=O)[nH]2)c1 1748623 NBRFUDGEDZDKFG-UHFFFAOYSA-N 245.282 1.292 0 40 BDAB CN(C)CCCNC(=O)[C@@H]1C[C@H]1c1ccccc1 2773388 CRFRLGAHNGYWIG-UONOGXRCSA-N 246.354 1.858 0 40 BDAB C[C@H]1C[C@@H](O)[C@H](C)CN1C(=O)c1ccccc1 4714327 GXJNSARMQFFFQL-NTZNESFSSA-N 233.311 1.918 0 40 BDAB Cc1nc(N)cc(Nc2ccc(C(=O)O)cc2)n1 40162971 YJPLTPJWODOCDP-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB Cc1cc(NC(=O)NCc2ccco2)no1 40474206 LNFOEPVVXXKHSU-UHFFFAOYSA-N 221.216 1.898 0 40 BDAB COc1cccc(N(C)C(=O)C2CCC2)n1 32876337 BDGMHEUKKQSHAG-UHFFFAOYSA-N 220.272 1.853 0 40 BDAB Nc1nc2sc3c(c2c2nncn12)CCCC3 529984 WHCDMJPZHNEAKI-UHFFFAOYSA-N 245.311 1.800 0 40 BDAB COc1cccc(OC)c1/C=C/C(=O)NC1CC1 574340 MUICRCJOMNMVOF-CMDGGOBGSA-N 247.294 1.996 0 40 BDAB c1ccc(Cc2nc3ncncc3[nH]2)cc1 22204098 ACIMMUMVJWYEMF-UHFFFAOYSA-N 210.240 1.944 0 40 BDAB Cc1ccc(C(=O)NCC(C)(C)N(C)C)cn1 41976936 SYVCFXRUKZRXJH-UHFFFAOYSA-N 235.331 1.460 0 40 BDAB Cc1cc(NC(=O)CCNC(C)(C)C)no1 37390025 BZESDUAZDQXKNV-UHFFFAOYSA-N 225.292 1.700 0 40 BDAB CC1=NN(C(=O)c2ccncc2)[C@](C)(O)C1 108477 AAWWGLPBKPLHDX-LLVKDONJSA-N 219.244 1.012 0 40 BDAB Nc1nc2c(ncn2C2CCCCC2)c(=O)[nH]1 1652240 QONRRYFWNHZGDD-UHFFFAOYSA-N 233.275 1.207 0 40 BDAB CC(C)(O)CN1CCN(c2nccs2)CC1 37693525 VWMQTQRJXPWLII-UHFFFAOYSA-N 241.360 1.036 0 40 BDAB N=C(N)Nc1nc(-c2ccccn2)cs1 3177930 AFVWZOTTYSNBQP-UHFFFAOYSA-N 219.273 1.510 0 40 BDAB C[C@@H](N)[C@H]1CCN(Cc2ccccc2)C1 34061593 MVLOUNCMDFCYHO-YPMHNXCESA-N 204.317 1.856 0 40 BDAB in-vitro Cc1nnc2sc(NC(=O)CC(C)C)nn12 6818190 KXHIQZHCJQZXSE-UHFFFAOYSA-N 239.304 1.479 0 40 BDAB CC(C)CC(=O)CN1C(=O)c2ccccc2C1=O 3160023 KCKXMPQKCDLSNK-UHFFFAOYSA-N 245.278 1.898 0 40 BDAB NC1=NC(=O)S/C1=C\c1ccc(O)cc1 8830348 KZTAWJUZFLOYKH-YVMONPNESA-N 220.253 1.957 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@H]2[C@@H]3CC[C@H](C3)[C@H]21 104468693 QCMOOMFLHZAZRW-XAEXAIPPSA-N 249.335 1.858 0 40 BDAB O=C1C[C@@H]2CC[C@H](C1)N2C[C@@H]1CCCO1 54602957 KXTBITIYTIQPMO-UMNHJUIQSA-N 209.289 1.361 0 40 BDAB O=C(O)c1cc(Cl)cc(C(=O)O)c1O 44199084 DCLNMNSLIOUGNJ-UHFFFAOYSA-N 216.576 1.442 0 40 BDAB in-vitro C[C@H]1CCC[C@H](C)N1C(=O)CN1CCCC1 52858255 PTSVDXUHLDGDTF-RYUDHWBXSA-N 224.348 1.872 0 40 BDAB Cc1ncsc1C(=O)N1CCOC(C)(C)C1 58291082 ZHVOCYWYJBEERB-UHFFFAOYSA-N 240.328 1.703 0 40 BDAB O=C(O)c1cc(Cl)c2c(c1)OCO2 3399136 LAERQWJVFGZZHL-UHFFFAOYSA-N 200.577 1.767 0 40 BDAB in-vitro CN(Cc1cnn(C)c1)C(=O)C[C@H]1C=CCC1 48333368 QADNNFCPGSUFQB-NSHDSACASA-N 233.315 1.735 0 40 BDAB Cc1cccc(NC(=O)C2=COCCO2)n1 48389597 DFUIZBYGJMRICG-UHFFFAOYSA-N 220.228 1.217 0 40 BDAB Cc1cccc(NC(=O)[C@H](N)C(C)C)c1 19479878 WNGMLRIVMOGEAF-LLVKDONJSA-N 206.289 1.917 0 40 BDAB O=C(NCCO)c1cc2c(s1)CCCC2 3885715 NDIHTLBDPMZCKH-UHFFFAOYSA-N 225.313 1.349 0 40 BDAB in-vitro O=C(O)C1CCN(C(=O)C[C@@H]2C=CCC2)CC1 19509273 NSJGTGUPGMEURL-SNVBAGLBSA-N 237.299 1.666 0 40 BDAB CCNC(=O)Cn1cnc(-c2ccccc2)n1 84791006 ZFLSTHJQPFTOHT-UHFFFAOYSA-N 230.271 1.081 0 40 BDAB COc1ccccc1[C@H]1C[C@]1(CN)CO 62713346 AASXMIXJNPBOHJ-PWSUYJOCSA-N 207.273 1.120 0 40 BDAB CC[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 71557802 MGYCJRHJCIOZLO-SECBINFHSA-N 241.312 1.624 0 40 BDAB O=C(c1cn[nH]n1)N1CC[C@@H]2CCCC[C@H]2C1 65467120 SRCGJJVEFKEIBA-UWVGGRQHSA-N 234.303 1.457 0 40 BDAB COc1ccc(C[C@@H](OC)C(=O)O)cc1 14455518 OGJKUGGZOYNPSS-SNVBAGLBSA-N 210.229 1.337 0 40 BDAB endogenous,in-man C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(N)=O 5531190 QOXVMIVRGNAGGD-SSDOTTSWSA-N 232.239 1.199 0 40 BDAB CN(C)CCSC(=S)N1CCCC1 4740856 XAINKOKLCZLCEB-UHFFFAOYSA-N 218.391 1.662 0 40 BDAB NC(=O)Cc1ccc(F)cc1Br 6925756 GEUWZXPDLYZIIR-UHFFFAOYSA-N 232.052 1.616 0 40 BDAB CCn1c(=O)n(CC)c2cc(C(=O)O)ccc21 4986604 AXWFSVGZVPJGKV-UHFFFAOYSA-N 234.255 1.541 0 40 BDAB CCN(CC)CCCN(CC)CCC(=O)O 71738228 NXNHURCQDHLZFH-UHFFFAOYSA-N 230.352 1.515 0 40 BDAB CCC(=O)c1ccccc1OCC(=O)NC 19801833 AWSMCGQQSQNAKM-UHFFFAOYSA-N 221.256 1.404 0 40 BDAB CNC(=O)N1Cc2ccccc2N(C)C[C@H]1C 81529474 HZWQAUVXCWWVDA-SNVBAGLBSA-N 233.315 1.666 0 40 BDAB C[C@H](NCc1nccn1C)[C@@H](C)n1cccn1 69368356 TVZWBTLZDIATPC-WDEREUQCSA-N 233.319 1.356 0 40 BDAB O=C1CS[C@@H]2[C@H](c3ccccc3)NCCN12 24982144 YVZYMZHIHGQGIU-NWDGAFQWSA-N 234.324 1.232 0 40 BDAB CN(c1ccc(F)cc1)S(C)(=O)=O 70227250 MGFUWUDDGFTBSA-UHFFFAOYSA-N 203.238 1.222 0 40 BDAB Cc1nc2nc(-c3ccccc3)cc(O)n2n1 18164687 ZQRPTUWOEBVAFY-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB CN(C)[C@H]1CCN(c2ccc(C(=O)O)s2)C1 70609625 UQRVQXFAHZIQEG-QMMMGPOBSA-N 240.328 1.587 0 40 BDAB Cc1cc(NC(=O)c2ccccc2)n(CCO)n1 84104741 YQHHAYQPAOWBDQ-UHFFFAOYSA-N 245.282 1.436 0 40 BDAB O=c1cc(-c2cccc(Cl)c2)[nH]c(=O)[nH]1 84123015 QABNFJJZVPTQST-UHFFFAOYSA-N 222.631 1.384 0 40 BDAB in-vitro Cn1cccc1CN[C@@H]1CCCCC[C@H]1C(N)=O 97113881 GMHFUSBNEPRTEU-CHWSQXEVSA-N 249.358 1.549 0 40 BDAB O=C(O)c1ccc(Br)c(F)n1 98095556 PYJKNQPPWHRMQT-UHFFFAOYSA-N 219.997 1.681 0 40 BDAB COC(=O)c1sc(C)cc1OCCCO 95988711 YQNVQTJDGLSPOQ-UHFFFAOYSA-N 230.285 1.604 0 40 BDAB Cn1c(-c2nccnc2N)nc2cnccc21 88861128 URFQWIGGTKQOSB-UHFFFAOYSA-N 226.243 1.008 0 40 BDAB O=C(NC[C@@H]1CCC[C@@H]1O)Nc1nccs1 76068685 MEQSGALPAMGUBB-YUMQZZPRSA-N 241.316 1.426 0 40 BDAB Cc1nc([C@@H]2CCCN2C(=O)c2ccon2)no1 76043132 IBPLYNSGYOGZKB-VIFPVBQESA-N 248.242 1.343 0 40 BDAB CN1C(=O)c2ccccc2[C@]1(N)c1ccccc1 28471882 UFKAZIHEPKPBQF-HNNXBMFYSA-N 238.290 1.932 0 40 BDAB COc1ccc(-c2noc(N)n2)cc1OC 36367012 RHZAVJCYZNZVRY-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB CN1CCN(C(=O)CC(=O)c2ccccc2)CC1 31628087 CDKVGQYADQVLGU-UHFFFAOYSA-N 246.310 1.033 0 40 BDAB CC(=O)c1c(NCCO)c2ccccc2oc1=O 62716630 SJTLGBQTDQGPIR-UHFFFAOYSA-N 247.250 1.400 0 40 BDAB COc1cccc(CN(C(=O)CN)C(C)C)c1 32090040 JSGAWFLZBHFMAZ-UHFFFAOYSA-N 236.315 1.391 0 40 BDAB C=Cc1cnc(N2CCN(C=O)CC2)c(C)c1 72222649 GNAGKMAPTXPAQV-UHFFFAOYSA-N 231.299 1.311 0 40 BDAB Cc1ccc(/C=C/C(=O)NCCC(=O)O)cc1 37411830 SREGUHPKKZXQRP-VOTSOKGWSA-N 233.267 1.599 0 40 BDAB CCS(=O)(=O)[C@@H](C(N)=S)C1CCCCC1 217769867 GIOWXMZETRURHN-SECBINFHSA-N 249.401 1.656 0 40 BDAB O[C@H]1C[C@H](C(F)F)Cc2nc(S)ncc21 217649449 BFLPKFDVPPDYNR-FBCQKBJTSA-N 232.255 1.626 0 40 BDAB CC(C)OCCCNCc1ccnn1C 36901289 AOWVFIBAGRWFRO-UHFFFAOYSA-N 211.309 1.325 0 40 BDAB C[C@@H](N)c1ccc([C@H]2CCS(=O)(=O)C2)cc1 75845452 RIHIEWFRXAHDPL-SKDRFNHKSA-N 239.340 1.608 0 40 BDAB O[C@H](CN1CCc2ccccc2C1)C(F)(F)F 36383205 YFOVMDCPOGITOB-LLVKDONJSA-N 245.244 1.968 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1C(=O)O 217036949 BNDAPGQFYAJKCQ-GXFFZTMASA-N 234.251 1.820 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@](C)(O)CN 72207965 YSFVCYSQTOZXKF-BXKDBHETSA-N 244.335 1.096 0 40 BDAB COCCCn1c(CO)nc2ccccc21 40163897 ASCMWGDDRLCVIP-UHFFFAOYSA-N 220.272 1.565 0 40 BDAB O=C(O)C(=O)c1ccc(C(F)(F)F)cc1 43463486 CEUHHKLWSQKEFI-UHFFFAOYSA-N 218.130 1.973 0 40 BDAB Fc1ccc2nc(N3C=NNC=N3)sc2c1 40538101 JSKLPBISLWDGGK-UHFFFAOYSA-N 235.247 1.732 0 40 BDAB COC(=O)NCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 195693013 SEZCGFAIABEBKT-LPEHRKFASA-N 242.319 1.283 0 40 BDAB c1ccc(CN2CCC3(CNC3)C2)cc1 83284262 FEEPYEXHXJWMAX-UHFFFAOYSA-N 202.301 1.482 0 40 BDAB CNC(=O)NCc1nc2ccccc2s1 48487236 GXPFAJKUGPUXSM-UHFFFAOYSA-N 221.285 1.725 0 40 BDAB C[C@H]1C(=O)N(C)c2ccc(C(=O)O)cc21 41628075 NVKUVMRZPCVUDR-ZCFIWIBFSA-N 205.213 1.465 0 40 BDAB CCn1cnc2cc(C(N)=O)c(Cl)cc21 225727698 XSJRCMPKAJCSTA-UHFFFAOYSA-N 223.663 1.809 0 40 BDAB CCCCCCn1cnc2c(cnn2C)c1=O 78751410 CRQFIVFHCSTQAQ-UHFFFAOYSA-N 234.303 1.710 0 40 BDAB CC(C)CC(=O)Nc1cnc(-n2cccn2)nc1 224241452 LQZGVCFKGPIAJW-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB Cc1c(/C=C/C(=O)O)cccc1C(=O)O 98181664 ZUZCRIYKBFRQQW-AATRIKPKSA-N 206.197 1.791 0 40 BDAB CCCc1nc(CC2CCNCC2)no1 96511436 PLHWTUDQYYYDNG-UHFFFAOYSA-N 209.293 1.564 0 40 BDAB C[C@@H]1CO[C@@]2(CCN(C(=O)c3cccnc3)C2)C1 96071997 BDVYFWBLMGBXHA-FZMZJTMJSA-N 246.310 1.723 0 40 BDAB NC[C@@H]1CCCCN1CCCN1CCCCC1 96523589 ZRKQOUYVTVFHSG-AWEZNQCLSA-N 239.407 1.676 0 40 BDAB CCOC(=O)NCc1cc(Br)no1 95098315 OYWMYIGOSOUGMM-UHFFFAOYSA-N 249.064 1.683 0 40 BDAB Nc1c(-c2ccc(Cl)cc2)cnn1C=O 94992628 ZLFXWGHKJJNHII-UHFFFAOYSA-N 221.647 1.824 0 40 BDAB CCCn1cc(CNCCCN(C)C)c(C)n1 256054743 XOVMLFACAAKSPV-UHFFFAOYSA-N 238.379 1.643 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2[C@H]3C[C@H]1[C@@H](O)[C@@H]23 252516245 QQWNMEZVLGRHLB-WJACCPHDSA-N 225.288 1.136 0 40 BDAB Cc1nc([C@@H]2CCCN2)cc(N(C)C)n1 257302028 SBBVHOGGSISQPS-VIFPVBQESA-N 206.293 1.276 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)[C@@H]2CC=CCC2)C1 62912942 FFTXYJSSNUKPPE-ZWNOBZJWSA-N 237.299 1.666 0 40 BDAB CCn1cc(SC(F)(F)C(=O)O)cn1 256050107 CRVAYEWYQFVAQJ-UHFFFAOYSA-N 222.216 1.673 0 40 BDAB Cc1nc([C@H]2CCCN2)cc(N2CCOCC2)n1 257277507 NYFXMTRHUYTGFS-LLVKDONJSA-N 248.330 1.046 0 40 BDAB COC(=O)c1c(OC)cc(Cl)nc1C 725328161 IKLXJLHENJYNBM-UHFFFAOYSA-N 215.636 1.839 0 40 BDAB C[C@H]1[C@@H](O)CN1C(=O)OCc1ccccc1 710676209 RRBGNZSVKCRDFF-ONGXEEELSA-N 221.256 1.388 0 40 BDAB O=C1C[C@H](COc2cccc3c2OCCC3)CN1 902456137 NSCADWGAOSRSQG-JTQLQIEISA-N 247.294 1.527 0 40 BDAB C[C@@H](CO)NC1CCN(c2ccccn2)CC1 37258161 VBQGFAMFQOTPSQ-NSHDSACASA-N 235.331 1.021 0 40 BDAB Cc1cc(C)n(Cc2nnc3n2CCC3)n1 1775986170 YRVBCOVYWSODNA-UHFFFAOYSA-N 217.276 1.086 0 40 BDAB CC(=O)Cc1cc(Br)ccn1 83298463 NTSFKDCNQFSYMY-UHFFFAOYSA-N 214.062 1.976 0 40 BDAB CC(C)CNC(=O)CCc1nc(C(C)C)no1 40513947 HEDRMAPONWVXJY-UHFFFAOYSA-N 239.319 1.898 0 40 BDAB CSc1cccc(NC(=O)N[C@@H](C)CO)c1 40525515 AHUPGHCGACPFTB-QMMMGPOBSA-N 240.328 1.911 0 40 BDAB CCO[C@@H](C)C(=O)NCc1cccs1 40523345 BYNOSMAERAFOAM-QMMMGPOBSA-N 213.302 1.789 0 40 BDAB CSCCCCC(=O)Nc1cnccn1 97379936 JUMRDHTZTYACOA-UHFFFAOYSA-N 225.317 1.948 0 40 BDAB CN(CC1CC1)c1cccc2nncn12 1333677516 GKGVRBXMDXIPRL-UHFFFAOYSA-N 202.261 1.576 0 40 BDAB CC(C)(CO)Nc1nc2ccccc2[nH]1 513025 RGZBAKBQVBJRJA-UHFFFAOYSA-N 205.261 1.746 0 40 BDAB COCCNc1ccc(OC)c(OC)c1 20045781 ZRLXNTVJZCELFT-UHFFFAOYSA-N 211.261 1.762 0 40 BDAB in-vitro COc1ccc2[nH]c(=O)c(CO)cc2c1 421650 CYUWJGLRDMSNMW-UHFFFAOYSA-N 205.213 1.029 0 40 BDAB CC1=NNC(=O)C[C@H]1[C@@H](O)c1ccccc1 5757830 CGBRJTVCEKXLHA-PWSUYJOCSA-N 218.256 1.232 0 40 BDAB CC(C)C[C@H](N)C(=O)NCc1ccccn1 11805517 RIIFGPOBRLQCSA-NSHDSACASA-N 221.304 1.071 0 40 BDAB COc1ccccc1C(=O)N1CCC[C@H]1C(=O)O 11890737 DOGQHPZDVLJABB-JTQLQIEISA-N 249.266 1.384 0 40 BDAB C1=NN=C2SC(c3cccnc3)=N[C@@H]12 17957955 SBVHBSFKUGTJCI-ZETCQYMHSA-N 202.242 1.342 0 40 BDAB O=C1CSc2nc3ccccc3n2C=NN1 18089786 ANYAGMBJIYRZTF-UHFFFAOYSA-N 232.268 1.050 0 40 BDAB CC[C@H](C)[C@@H](N)C(=O)NCc1ccccn1 19519644 SBCMBPWGCXAFCF-GXSJLCMTSA-N 221.304 1.071 0 40 BDAB OCCn1cc(NCc2ccccc2)cn1 163778386 AWWKLDNXSVIKMJ-UHFFFAOYSA-N 217.272 1.488 0 40 BDAB CN(CCCC(=O)O)C(=O)C1[C@H]2CCC[C@@H]12 164420100 BGHBDYSHFUAKMT-SLHIUPAKSA-N 225.288 1.356 0 40 BDAB CN1CCCN(C[C@H](N)c2ccccc2)CC1 34679433 HXTIUFSYBPDPFX-AWEZNQCLSA-N 233.359 1.324 0 40 BDAB COc1cccc(CO[C@H](C)C(=O)O)c1 19471994 XWFWSKGMKJMPHJ-MRVPVSSYSA-N 210.229 1.685 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CCCCC2)n1C 32842885 MRYVGTPHNDFNCC-UHFFFAOYSA-N 206.289 1.960 0 40 BDAB Cc1n[nH]cc1CNC(=O)[C@@H](O)c1ccccc1 73075833 IKKMOXJLXXNUEM-LBPRGKRZSA-N 245.282 1.068 0 40 BDAB c1ncn(Cc2csc(C3CC3)n2)n1 120782114 BYRCDPQNEJEFEG-UHFFFAOYSA-N 206.274 1.660 0 40 BDAB CCCC(=O)Nc1nnc(-c2cc(C)nn2C)o1 13614718 QZYUQPKLEPVDAU-UHFFFAOYSA-N 249.274 1.517 0 40 BDAB COCCNC(=O)N[C@@H](C)Cc1cccs1 38566350 ULTNTHKCGAMFBK-VIFPVBQESA-N 242.344 1.625 0 40 BDAB O=C(C[C@H]1C=CCC1)N[C@H]1CCC[C@H]1C(=O)O 85322000 VBUCADPQDUPJLK-AXFHLTTASA-N 237.299 1.712 0 40 BDAB CNc1snc(C)c1C(=O)NC[C@H]1C[C@@H]1C 40523790 XRKSPFAEEXRNBF-POYBYMJQSA-N 239.344 1.879 0 40 BDAB COCC(=O)Nc1ccc(NC(C)=O)cc1 362815 WWJFTFVWWPSSAJ-UHFFFAOYSA-N 222.244 1.230 0 40 BDAB Cn1cc(CNC[C@@H](O)c2ccccc2F)cn1 41159797 PEIOGNGWDMHYAJ-CYBMUJFWSA-N 249.289 1.382 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)N(C)C1CCCC1 32865657 FRFZSQVHBSDMNO-UHFFFAOYSA-N 249.358 1.980 0 40 BDAB NNc1cc(-c2ccc(Cl)cc2)n[nH]c1=O 32815321 BYFFMGBSDXRDFL-UHFFFAOYSA-N 236.662 1.376 0 40 BDAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc(C)n1 32908934 DTJLMAQCZHBFKB-UHFFFAOYSA-N 243.266 1.985 0 40 BDAB COc1ccc(CC(=O)NCc2ccc[nH]2)cc1 41527958 QBDSWFCWHLXNIS-UHFFFAOYSA-N 244.294 1.882 0 40 BDAB COC[C@H]1CO[C@@H](Cc2ccccc2)O1 1602685 MDYBQSOHZZPJFF-NWDGAFQWSA-N 208.257 1.617 0 40 BDAB CNc1ncn(-c2c(C)cccc2C)c(=O)n1 1588542 PVSOYDNHAITJJW-UHFFFAOYSA-N 230.271 1.286 0 40 BDAB CCC[C@@H](C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 1661095 OIIGBIYLGSWNKY-PELKAZGASA-N 240.303 1.527 0 40 BDAB O=C1CCCC[C@@]1(O)Cc1ccc2c(c1)OCO2 2045837 WNDLYGMSTNYFPS-CQSZACIVSA-N 248.278 1.832 0 40 BDAB CC[C@]1(c2ccccc2)SCC(=O)NC1=O 2046531 IJCATHLRDWDKAS-GFCCVEGCSA-N 235.308 1.682 0 40 BDAB in-man CCOC(=O)[C@@H](C)n1cnc2ccccc2c1=O 947600 YAGWRTAQWFPXLL-SECBINFHSA-N 246.266 1.521 0 40 BDAB COc1ccccc1OC[C@@H]1CCNC1 34305674 YHNDTIPVPOPHNA-SNVBAGLBSA-N 207.273 1.684 0 40 BDAB CN1C(=O)Cc2cc(Br)cnc21 34527462 GHEAJJIVIHBUMK-UHFFFAOYSA-N 227.061 1.363 0 40 BDAB in-vitro CNCc1cc2ccc(C)cc2nc1O 8619747 WVZKDBDRIAOZSY-UHFFFAOYSA-N 202.257 1.968 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccc(F)cc1F 54370384 OKRCYZPNVZZHNW-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB OCc1cc(-c2ccc3c(c2)OCO3)on1 26421025 WBUGIOKLFAAOHG-UHFFFAOYSA-N 219.196 1.563 0 40 BDAB C=CC(=O)Nc1cccc(Br)n1 35678698 URCIDUSEOYBRRR-UHFFFAOYSA-N 227.061 1.969 0 40 BDAB COCCNC(=O)CCc1ccc(F)cc1 60866174 SAXUJZKPVCEBEL-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB CN(CCC(=O)O)C(=O)c1cccc(Cl)c1 37931228 BTCFCXFKVRRZPV-UHFFFAOYSA-N 241.674 1.887 0 40 BDAB N[C@@H]1CCOc2ccc(Cl)cc2[C@H]1O 62571387 JBXZVDCLOHBTJT-PSASIEDQSA-N 213.664 1.483 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@H](N)C(C)C 37083387 HRRKQAMRQIDINZ-WDEREUQCSA-N 212.337 1.761 0 40 BDAB O=C(O)/C=C/c1nnc2c3ccccc3cnn12 3441774 NRSAJIMYAZUABV-AATRIKPKSA-N 240.222 1.375 0 40 BDAB CCc1nc(CN(C)CC(=O)N(C)C)cs1 42623874 QQRWIXZRMMEDAG-UHFFFAOYSA-N 241.360 1.226 0 40 BDAB O=C(c1ccc(=O)[nH]c1)N1CCCCCCC1 13020625 LDJLXEVEAIBCNK-UHFFFAOYSA-N 234.299 1.781 0 40 BDAB Cc1occc1C(=O)Nc1nncs1 6254756 WSOBGRPQUQPZTG-UHFFFAOYSA-N 209.230 1.692 0 40 BDAB O=C(NCCNCc1ccco1)c1ccccc1 4498125 HYIITDFRNMTEAM-UHFFFAOYSA-N 244.294 1.799 0 40 BDAB OCCOc1cccc(Br)c1 19786104 ROZCBWIJUCJEKY-UHFFFAOYSA-N 217.062 1.820 0 40 BDAB in-vitro CC1(C)CN(C[C@H]2CCCCO2)CCO1 65554669 QUADMDSKTPRXAD-LLVKDONJSA-N 213.321 1.666 0 40 BDAB O=C(O)CCCC(=O)Nc1ncccc1Cl 4611786 HULMCBTXJBTQBT-UHFFFAOYSA-N 242.662 1.928 0 40 BDAB COc1cccc2ccc(C(=O)O)nc12 14508073 RAZRTJLTLNPWKV-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB in-vitro CC[C@H](SC)C(=O)N[C@H]1CCCC[C@@H]1O 95441356 DDUGSMSRKOFSLZ-GUBZILKMSA-N 231.361 1.548 0 40 BDAB CC(C)C(=O)N(CC(=O)O)Cc1ccccc1 96402454 PLIZBZOCXKOLJR-UHFFFAOYSA-N 235.283 1.756 0 40 BDAB C[C@@H](N(C)S(=O)(=O)C1CC1)C1(C)CC1 176790698 NMKFPSDVIWZTFS-MRVPVSSYSA-N 217.334 1.599 0 40 BDAB CC(C)(C)OC(=O)NCCc1ncno1 68590407 LRKPNWASHHUMIV-UHFFFAOYSA-N 213.237 1.137 0 40 BDAB O=C(Nc1cncc(Cl)c1)[C@@H]1CCCO1 27933975 JMSNCSRDEJMBOH-VIFPVBQESA-N 226.663 1.853 0 40 BDAB CC/C=C(/C)C(=O)N1CCC[C@@H]([C@@H](C)N)C1 69725085 HYDQSJYUQCVBSG-CIYHXPSUSA-N 224.348 1.929 0 40 BDAB Cc1cc(Br)ncc1C(=O)O 72222947 MOCUEPIHCCYSMT-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB in-vitro CSCC[C@@H](CO)NC(=O)[C@H]1CC1(C)C 119107615 KIOFUXWZZBDFPR-DTWKUNHWSA-N 231.361 1.263 0 40 BDAB NCc1cncn1Cc1cc(F)cc(F)c1 409423015 NSLCATHKOZTWRI-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB O=C(O)c1noc(-c2ccccc2F)n1 68593684 ZIZDDGDNLWJZPK-UHFFFAOYSA-N 208.148 1.574 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)CCCN1 62569199 NGECKXKOOXAGCQ-GFCCVEGCSA-N 204.317 1.870 0 40 BDAB in-vitro O=C1NCCc2c1[nH]c1ccc(F)cc21 34171357 IQEUTWXTWBFKSV-UHFFFAOYSA-N 204.204 1.593 0 40 BDAB COC(=O)c1c2c(c(C)c3c1CC3=O)C(=O)C2 3847840 YATPHNRIRHCMFT-UHFFFAOYSA-N 230.219 1.259 0 40 BDAB biogenic CC(=O)C(Sc1nc(C)cc(O)n1)C(C)=O 524732472 HHTAPGFTRVYAAC-UHFFFAOYSA-N 240.284 1.129 0 40 BDAB C[C@H](Oc1ccc(N(C)C)cc1)C(=O)O 213792752 IACMDIRQXRQUAQ-QMMMGPOBSA-N 209.245 1.605 0 40 BDAB O=C(C[C@H](O)C(F)(F)F)C(F)(F)F 33807721 HREDTDSRRVXSDL-REOHCLBHSA-N 210.073 1.431 0 40 BDAB CCN(CC)Cc1cn2c(n1)NCCC2 72226591 UILOPYSWADCYPZ-UHFFFAOYSA-N 208.309 1.541 0 40 BDAB COCC(=O)Nc1cc(C)nn1C1CCCC1 32647805 QUACVBYJRCGRIJ-UHFFFAOYSA-N 237.303 1.892 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@H]2CO)cc1 217671440 GYBGIDIQZMAAIP-STQMWFEESA-N 205.301 1.633 0 40 BDAB Cc1ccc(NC(=O)NCN2CCOCC2)cc1 31629167 NNSFWECWVXHENC-UHFFFAOYSA-N 249.314 1.406 0 40 BDAB CC[C@H](C)[C@H](N)C(=S)N1CCCC1 75629730 PAAWYGFBSCGGHY-IUCAKERBSA-N 200.351 1.783 0 40 BDAB Cc1nc(C2CCNCC2)cc(N2CCCC2)n1 72386400 CGZQTMXSWHUMJM-UHFFFAOYSA-N 246.358 1.852 0 40 BDAB CN1CCN(CC(=O)O)[C@H](c2ccccc2)C1 36854490 ZZBQAPMICOZWQI-LBPRGKRZSA-N 234.299 1.060 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1cccnc1Cl 79440042 DLVDFILAOBUIIR-MRVPVSSYSA-N 239.706 1.169 0 40 BDAB O=C(Nc1nccs1)c1cccc[n+]1[O-] 46085442 DYIRFBWPSJCMRU-UHFFFAOYSA-N 221.241 1.029 0 40 BDAB CC(=O)N1CCC[C@@H]1c1cnc(N)c(C)c1 72218434 CMUVNFCGNYWAOR-LLVKDONJSA-N 219.288 1.656 0 40 BDAB c1cc([C@H]2CCCN(c3cnccn3)C2)ncn1 72381599 HQIGUYCLELGABL-NSHDSACASA-N 241.298 1.651 0 40 BDAB CCOC(=O)c1cc(OC)c(N)cc1OC 82292320 CPCCTPQJEAGLTQ-UHFFFAOYSA-N 225.244 1.463 0 40 BDAB CC(C)CN1CCN(c2ncccc2F)CC1 89840191 VDLFLGXWOUJUJP-UHFFFAOYSA-N 237.322 1.999 0 40 BDAB O=C(OC[C@H]1CCNC1)c1cc(Cl)ccn1 42768394 KRUCOXLUVJJTBP-QMMMGPOBSA-N 240.690 1.501 0 40 BDAB C[C@]1(C(=O)NCc2ncccc2O)C[C@@H]1F 335145882 HMDYQAVNHZSTFI-ONGXEEELSA-N 224.235 1.152 0 40 BDAB CC(C)(CC(N)=O)NC(=O)Cc1cccs1 97374620 KRGVKGSCAABYFX-UHFFFAOYSA-N 240.328 1.061 0 40 BDAB COC(=O)[C@@H](C)SCC(=O)C(C)(C)C 97073613 APTVOIMPPQZUIN-SSDOTTSWSA-N 218.318 1.896 0 40 BDAB CS(=O)(=O)NC1CCC(F)(F)CC1 146002430 HSXGDCZIAXNLNB-UHFFFAOYSA-N 213.249 1.114 0 40 BDAB CCCn1c(=O)ccc2c(OC)ncnc21 244909648 AOYVFYNRURENSB-UHFFFAOYSA-N 219.244 1.210 0 40 BDAB CCOC(=O)[C@H]1CCC(=O)C(F)(F)C1 606301504 ZZTPAENOSYXORX-LURJTMIESA-N 206.188 1.554 0 40 BDAB CCOc1ccc(CC(N)=O)c(OC)c1 685937505 HKHCADVUVHSAQT-UHFFFAOYSA-N 209.245 1.122 0 40 BDAB CCCn1cc(N)c(C(=O)N2CCCCC2)n1 685936546 FCOCPYCBMHYYAA-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB COc1ccccc1NC(=O)c1cc(N)n[nH]1 72338333 HPGMIAYFMSTDDR-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB O=C(O)[C@@H]1CCCN(c2ccc(C3CC3)nn2)C1 888107017 NXQKUUMSQJJTAW-SNVBAGLBSA-N 247.298 1.655 0 40 BDAB CC(C)COC1CCN(S(C)(=O)=O)CC1 77619854 XBPPPQOANSWGTM-UHFFFAOYSA-N 235.349 1.083 0 40 BDAB Cc1nc([C@](C)(NC(=O)C2CC2)C2CC2)no1 516673887 TXKMLCZTWOVLGS-GFCCVEGCSA-N 235.287 1.529 0 40 BDAB COc1ccc(CN)c(Br)n1 95830231 TWIQCTLOSYNZDV-UHFFFAOYSA-N 217.066 1.311 0 40 BDAB CC(=O)NC1CCN(c2nccs2)CC1 96383575 MMXYHSKVLFRXLF-UHFFFAOYSA-N 225.317 1.248 0 40 BDAB O=C1N[C@H](c2cncs2)Nc2ncccc21 95425625 KOZGTWWFSPIBNV-SECBINFHSA-N 232.268 1.392 0 40 BDAB NC(=O)c1c(-c2ccccc2)noc1N 1556522 CTYHRZLZAZQSPO-UHFFFAOYSA-N 203.201 1.023 0 40 BDAB in-vitro C/C=C1\c2ccccc2C(=O)[C@H]1C(N)=O 101288615 QIJLBUAIKJEDLU-BPQDVTRRSA-N 201.225 1.388 0 40 BDAB COc1c(F)c(F)cc(C(N)=O)c1F 2243309 VRGBBPYUJDPXBB-UHFFFAOYSA-N 205.135 1.211 0 40 BDAB COc1nc(CO)ccc1Br 115934327 IPYSYFWGLWUGKV-UHFFFAOYSA-N 218.050 1.345 0 40 BDAB CN(C)S(=O)(=O)c1ccccc1F 33698411 BSZOPXBTMLYXSG-UHFFFAOYSA-N 203.238 1.076 0 40 BDAB in-vitro O=C1CSC(Nc2ccccc2F)=N1 11637992 REVWJENPLGEDLM-UHFFFAOYSA-N 210.233 1.867 0 40 BDAB Nc1nc(C(F)(F)F)nc2c1CCCC2 11737069 KMRUCLPZDKDELP-UHFFFAOYSA-N 217.194 1.956 0 40 BDAB CC(C)=C[C@H]1C=C(C)[C@H](C)[C@H]2C(=O)NNC(=O)[C@H]12 13468419 AGFYVJCJRQPJIS-NNYUYHANSA-N 248.326 1.558 0 40 BDAB c1ccc([C@@H]2N=N[C@]3(NN2)c2cccnc23)nc1 19170497 JIOMCZIZFLEVFF-NWDGAFQWSA-N 238.254 1.250 0 40 BDAB O=C(O)CC1CCN(Cc2ccccn2)CC1 19685912 VIIRTVWZJSZKJM-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1 19686558 YOVNXLRPVINCRO-UHFFFAOYSA-N 248.282 1.506 0 40 BDAB CCC(=O)N1CCCc2cc(N)ccc21 19874375 CRGYBLVANYZALR-UHFFFAOYSA-N 204.273 1.958 0 40 BDAB c1ccc(C[C@H]2COC3(CCNCC3)C2)nc1 205674872 KXWYPWVXVDJRRD-GFCCVEGCSA-N 232.327 1.783 0 40 BDAB Clc1nccnc1CC1CCNCC1 205696000 NPCZRRFZIKASBI-UHFFFAOYSA-N 211.696 1.672 0 40 BDAB O=C(C1CCC1)N1CCC[C@@H]1Cn1cccn1 205697762 NFNABQVWAOBIEW-GFCCVEGCSA-N 233.315 1.674 0 40 BDAB CC(=O)OCc1cc(F)ccc1OC(C)=O 2518335 SLARRTIBTVWHPF-UHFFFAOYSA-N 226.203 1.814 0 40 BDAB COc1cccc(CC(=O)N2CCC2)c1 12904525 LUFBPZTYXMBPQC-UHFFFAOYSA-N 205.257 1.470 0 40 BDAB Clc1ccnc(NCCn2cccn2)n1 953057358 CQYVILJVTPSOMK-UHFFFAOYSA-N 223.667 1.439 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 4203358 LMUPOQGHGMIUFC-PWSUYJOCSA-N 219.284 1.839 0 40 BDAB C[C@@H]1CN=C(NCc2ccccn2)S1 63638 SJHYOSYGOKDAHY-MRVPVSSYSA-N 207.302 1.663 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)[C@H]1CC=CCC1 31390430 ILIAHLRLBYTJMB-NEPJUHHUSA-N 233.315 1.744 0 40 BDAB CCOCC(=O)Nc1ccc(-n2ccnc2)cc1 32333070 YUFGNMMAAPHZIB-UHFFFAOYSA-N 245.282 1.847 0 40 BDAB CC1(C)C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 345759 SNUOYWCSSPFJLQ-JTQLQIEISA-N 233.267 1.967 0 40 BDAB CCOC(=O)c1cn2ccc(C)nc2n1 78210794 NUSHNKXJMTVGIT-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB CN(C)C[C@]1(C)Cc2ccsc2[C@H]1O 1615696 FQCISXOVQQDYON-MNOVXSKESA-N 211.330 1.906 0 40 BDAB CCn1nc(C)c(NC(=O)c2cnccn2)c1C 2764631 ZSAYJPIWWZJLFZ-UHFFFAOYSA-N 245.286 1.562 0 40 BDAB C[C@]12CN(Cc3ccccc3)C[C@@H]1COC2=O 4203329 WYYLGDWDFHKZPL-OCCSQVGLSA-N 231.295 1.682 0 40 BDAB CCC[C@@]1(c2ccsc2)NC(=O)NC1=O 4991201 CHVNKXWWVIMRJQ-JTQLQIEISA-N 224.285 1.583 0 40 BDAB COc1ccc(-c2nsc(N)n2)cc1OC 27583733 OGNZBQMTCMGEHO-UHFFFAOYSA-N 237.284 1.805 0 40 BDAB NCCC(=O)N1CCc2[nH]c3ccccc3c2C1 37803938 RSZHMNUISOCVQI-UHFFFAOYSA-N 243.310 1.401 0 40 BDAB Cn1nccc1CNC(=O)NCc1ccccc1 27353088 BNMORMXDMHFGSI-UHFFFAOYSA-N 244.298 1.420 0 40 BDAB CCN(C)C(=O)NCCCOCC1CC1 84760764 IWSVGNDYZAESGZ-UHFFFAOYSA-N 214.309 1.464 0 40 BDAB CC(=O)NCc1cc(=O)[nH]c2ccccc12 95402001 KCJUAIHLSCPBLA-UHFFFAOYSA-N 216.240 1.164 0 40 BDAB C[C@@H]1CN(C(=O)c2ccsc2)[C@H](C)CO1 45447543 HQXBNXVUMMWQHX-RKDXNWHRSA-N 225.313 1.998 0 40 BDAB COC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100261177 JYUDOMSPXHSDIA-QWRGUYRKSA-N 212.245 1.281 0 40 BDAB O=C(NC[C@@H]1CCOC1)Nc1nccs1 48345288 WFPHNBKECJWWAQ-ZETCQYMHSA-N 227.289 1.301 0 40 BDAB O=C(Cc1ccccc1O)N1CCSCC1 60358693 JXVHZJIKOQGCFL-UHFFFAOYSA-N 237.324 1.510 0 40 BDAB c1cncc(-c2cnc3n2CC[C@]32CCNC2)c1 306138906 SKMKBZMXPSNCCW-AWEZNQCLSA-N 240.310 1.580 0 40 BDAB CNC[C@@H]1CCN(C(=O)COc2ccccc2)C1 71142748 DXIMJIINXDBMOW-LBPRGKRZSA-N 248.326 1.133 0 40 BDAB Cc1nc(N2CCCC2)nc2c1C(=O)CCC2 9047235 DAOWCOHHJURNRL-UHFFFAOYSA-N 231.299 1.904 0 40 BDAB N=C(N)c1cccc(OCc2cccnc2)c1 19477437 MBPBGANGNPZIAM-UHFFFAOYSA-N 227.267 1.945 0 40 BDAB in-vitro CC(C)Cn1c(N2CCOCC2)n[nH]c1=S 4206929 UKSOXGBVEZXIAD-UHFFFAOYSA-N 242.348 1.433 0 40 BDAB COc1ccc([C@@H](N)CC(=O)O)cc1Cl 4384442 JTMCTXSKEUTZNI-QMMMGPOBSA-N 229.663 1.823 0 40 BDAB CCNS(=O)(=O)c1ccc(CC)cc1 13938532 LTXFHGMNQJDHBG-UHFFFAOYSA-N 213.302 1.547 0 40 BDAB Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)o1 4614244 FKQBFGPLBKOCDT-SVRRBLITSA-N 213.258 1.376 0 40 BDAB Cn1c(S[C@@H]2CCOC2=O)nc2ccccc21 6628776 JZIHWAUPUBCUJP-SNVBAGLBSA-N 248.307 1.981 0 40 BDAB COc1cc(C(=O)O)c2ccc(O)cc2n1 4743278 WUZQMYZUFHFZBI-UHFFFAOYSA-N 219.196 1.647 0 40 BDAB Cc1ccc([C@@H](N)C(=O)O)c(Br)c1 116936199 QJQDOTMETHXAEZ-MRVPVSSYSA-N 244.088 1.842 0 40 BDAB CC[C@@H](C)NC(=O)c1cc(N)n(CC)n1 408715744 DCNLYRSCIHFPPH-SSDOTTSWSA-N 210.281 1.014 0 40 BDAB O=C(Nc1nnn[nH]1)c1cc2ccccc2s1 69560625 UJTFPZAEWQUSBX-UHFFFAOYSA-N 245.267 1.667 0 40 BDAB COC(=O)c1ccc(N(C)Cc2ccco2)nn1 69527817 XIPMMNQZGHGKGR-UHFFFAOYSA-N 247.254 1.493 0 40 BDAB CCSCC[C@@H](C)NC(=O)NC1CC1 96431362 ANDNZWCXCZTXNC-MRVPVSSYSA-N 216.350 1.980 0 40 BDAB Cc1cc(N2CCC[C@H](C)CC2)nc(N)n1 71842029 FSCHBCONUGSMIV-VIFPVBQESA-N 220.320 1.994 0 40 BDAB Cc1nccn1C[C@H](C)CNC(=O)[C@H]1C[C@@H]1C 84290771 GENJFCBKOQSMCV-SCVCMEIPSA-N 235.331 1.600 0 40 BDAB NC(=O)[C@H]1COCCN1CC1CCCCCC1 97140500 UIWDXUHJJAQNIW-GFCCVEGCSA-N 240.347 1.143 0 40 BDAB c1cnc(N2CCOC[C@H]2C2CC2)nc1 95939889 AUPIEOKFHNEQFK-JTQLQIEISA-N 205.261 1.092 0 40 BDAB O=C(NC1CCOCC1)c1ccc2c(c1)OCO2 74893149 IQJGVPAPTRIBLH-UHFFFAOYSA-N 249.266 1.324 0 40 BDAB COC(=O)C[C@H](C)NC(=O)NC1CCCCC1 75572651 AQMDGAVLHSLQIG-VIFPVBQESA-N 242.319 1.570 0 40 BDAB COc1ccc2cc(C(=O)O)c(OC)nc2c1 26440687 FFVBUWXQAXSSPD-UHFFFAOYSA-N 233.223 1.950 0 40 BDAB O=C(O)[C@H]1CCN(Cc2cn3ccccc3n2)C1 62134248 ISTSMLNWJZPTAL-JTQLQIEISA-N 245.282 1.241 0 40 BDAB CCOC(=O)N1CCc2ccccc2[C@H]1C(=O)O 34537254 OCBHSKZFBQASCP-NSHDSACASA-N 249.266 1.827 0 40 BDAB CCC(=O)N([C@@H](C)CC)[C@H]1CCS(=O)(=O)C1 217353745 PYPJXFGFZSQIJH-UWVGGRQHSA-N 247.360 1.211 0 40 BDAB Cc1ccsc1CN(C)C(=O)[C@@H](N)C(C)C 37805423 MDQMVKQJBBEHOC-NSHDSACASA-N 240.372 1.998 0 40 BDAB CC(C)[C@H](C)NC(=O)Nc1cccc(C(N)=O)c1 43717081 TUKJPIRPAWYPTD-VIFPVBQESA-N 249.314 1.952 0 40 BDAB COc1ccc(-c2cc(N)[nH]n2)c(F)c1 75879863 RAHRPLPYJUYCGI-UHFFFAOYSA-N 207.208 1.807 0 40 BDAB CC(C)(C)C[C@H]1N[C@@H](C(=O)O)CS1 35572353 WBGSEGFGHVFBQZ-RQJHMYQMSA-N 203.307 1.538 0 40 BDAB CCOC(=O)c1sc(N2CCCC2)nc1N 70451355 CQIDGMHBHQROBP-UHFFFAOYSA-N 241.316 1.502 0 40 BDAB Nc1cc(N2CCC[C@H](c3cc[nH]n3)C2)ncn1 72357410 OETUXFRXDXAAAI-VIFPVBQESA-N 244.302 1.166 0 40 BDAB Nc1ncc2c(n1)C=C(N1CCCC1)C2 38700975 PIDQTWZFSGTYMN-UHFFFAOYSA-N 202.261 1.052 0 40 BDAB COC(=O)C[C@H](C)NCc1ccc(F)cc1 35748333 ZVXFUMAMXNSEGD-VIFPVBQESA-N 225.263 1.867 0 40 BDAB C[C@@H]([C@@H](N)c1ccc(F)cc1)S(C)(=O)=O 75418420 ALCYFFYWNBELAH-OIBJUYFYSA-N 231.292 1.259 0 40 BDAB C[C@H](c1cnccn1)N1CCC[C@H](CN)C1 70026277 HIOUSJAYXATCKX-GHMZBOCLSA-N 220.320 1.208 0 40 BDAB OC[C@H]1CCCN1c1ccc(C2CC2)nn1 606440290 HSBVRWKGAJVYHN-SNVBAGLBSA-N 219.288 1.315 0 40 BDAB O=C(c1[nH]nc2c1CNCC2)N1CCCCCC1 42783803 XMFGYJOBGZNZDY-UHFFFAOYSA-N 248.330 1.072 0 40 BDAB C[C@H]1CN(C(=O)C2=CCCCO2)[C@H](C)CO1 89930143 RFECJBWVJDAZTE-ZJUUUORDSA-N 225.288 1.317 0 40 BDAB O=C(CSC(F)(F)F)N1CCOCC1 48075772 KBGPBAMAQYJCQZ-UHFFFAOYSA-N 229.223 1.098 0 40 BDAB CCc1ccccc1NC(=O)N/C=C/C(=O)O 222695389 CKBGJGNRYDVOLS-BQYQJAHWSA-N 234.255 1.969 0 40 BDAB O=C([C@H]1CCCC12CC2)N1CC(CO)C1 527531804 DPOROWOGXJTMSL-SNVBAGLBSA-N 209.289 1.017 0 40 BDAB O=C(CSc1ccncn1)NC1CCCC1 44225053 KALLHCIAJLTTTD-UHFFFAOYSA-N 237.328 1.628 0 40 BDAB Cc1ccc([C@@H](O)C2(CN)CCOCC2)cc1 85395881 TUWIGJJKEWPAMV-CYBMUJFWSA-N 235.327 1.784 0 40 BDAB Cc1ncc2c(n1)CS[C@@H](C(=O)O)C2 225800522 NUGVVKYMAYAYLI-MRVPVSSYSA-N 210.258 1.028 0 40 BDAB N[C@@H](C(=O)O)c1ccc(O)c2ccccc12 89211765 GZYSHBNHFYLPIK-LLVKDONJSA-N 217.224 1.630 0 40 BDAB Cc1nnc(NC(=O)CC2CCC2)n1C 195560191 ZFWNSFJEPUYDFF-UHFFFAOYSA-N 208.265 1.252 0 40 BDAB Cc1ccc([C@H]2CNC[C@H]2C(=O)O)s1 82373351 AKPKENFDUSQNKO-JGVFFNPUSA-N 211.286 1.444 0 40 BDAB Cn1c(OC[C@H]2CCCN2)nc2ccccc21 79049146 JEZIHUWFEXMGQF-SNVBAGLBSA-N 231.299 1.704 0 40 BDAB COc1c(F)cc(Br)cc1NN 199524221 LVFYEIHNGRVTJP-UHFFFAOYSA-N 235.056 1.882 0 40 BDAB CC[C@@H](C)C(=O)NC[C@H](C)CC1(C)OCCO1 96418654 DKAQSQLVARVJJG-GHMZBOCLSA-N 243.347 1.938 0 40 BDAB COc1ccc(C)cc1NC(=S)C(N)=O 98175495 YFNYFLTUNJIDIT-UHFFFAOYSA-N 224.285 1.228 0 40 BDAB O=C(Nc1ccccc1)C1=NCCCN1 96327128 CKLGZFAZRZPYOR-UHFFFAOYSA-N 203.245 1.017 0 40 BDAB NC(=O)C(=S)Nc1ccc(F)cc1F 98175492 FAMNCNNGOKTUSB-UHFFFAOYSA-N 216.212 1.189 0 40 BDAB CCN(C[C@H]1CCOC1)c1ncccn1 96483169 RBYRBVLJQIZAHS-SNVBAGLBSA-N 207.277 1.339 0 40 BDAB CC(=O)N[C@H](C)[C@H](C)Oc1ccccc1 95400146 OGLWRCTVCKXTEP-ZJUUUORDSA-N 207.273 1.979 0 40 BDAB CCNC(=O)c1ccc(=O)n(-c2ccccc2)c1 96192028 DRGZAFFYOUFIJT-UHFFFAOYSA-N 242.278 1.587 0 40 BDAB O=C(O)c1ccc([C@H]2NCCS2)cc1 96170749 UTTIYBPPXHPJEA-VIFPVBQESA-N 209.270 1.720 0 40 BDAB Cc1ccc(CN2C[C@@H](CO)OC[C@H]2C)c(C)c1 253370401 QIGWNQKIPVSOLE-HIFRSBDPSA-N 249.354 1.885 0 40 BDAB CCCCOCc1nn(C)cc1C(=O)OC 575441552 UMFWZGQHIZBRKJ-UHFFFAOYSA-N 226.276 1.523 0 40 BDAB C[C@@H]1[C@H](CCO)CN1C(=O)OC(C)(C)C 575447752 RICBGKRPLCWKLW-RKDXNWHRSA-N 215.293 1.624 0 40 BDAB Cc1c[nH]c(-c2cc([C@@H]3CCNC3)nc(C)n2)n1 585178837 KVVAFHOIKKRAJU-SNVBAGLBSA-N 243.314 1.560 0 40 BDAB Cc1nnc(N2C[C@H]3C[C@H]2CO3)c2ccccc12 585149483 XKSOGALSUHSLKI-WDEREUQCSA-N 241.294 1.916 0 40 BDAB CC(C)n1cc(N)c(C(=O)NC2CCCC2)n1 685936638 MRNZGQKTTNPANH-UHFFFAOYSA-N 236.319 1.719 0 40 BDAB Cn1cnnc1[C@@H]1CCCN1C(=O)C(C)(C)C 72361330 QDSQHBGUOLUJRU-VIFPVBQESA-N 236.319 1.525 0 40 BDAB c1cnc(N2CC(COc3cccnc3)C2)nc1 1776001952 VGAOSQKYATULOS-UHFFFAOYSA-N 242.282 1.387 0 40 BDAB O=C(NCc1cc[nH]n1)N1CCc2ccccc21 48253759 HSGDKFPXBNUCFA-UHFFFAOYSA-N 242.282 1.682 0 40 BDAB CC(C)OCCCN1CCC(N)CC1 57490760 RGOOTUUSKYPVEV-UHFFFAOYSA-N 200.326 1.225 0 40 BDAB CSc1ccc(NC(=O)N[C@@H](C)CO)cc1 58412200 LFFHRAKQCLITNK-QMMMGPOBSA-N 240.328 1.911 0 40 BDAB Cc1[nH]c2c(C(=O)NC[C@@H](C)O)cccc2c1C 97177886 QXJGMALZEVVLGR-MRVPVSSYSA-N 246.310 1.895 0 40 BDAB CC(C)(C)CC(=O)N1CC[C@H](n2ccnn2)C1 206922957 MNENYCYTVPEKCF-JTQLQIEISA-N 236.319 1.488 0 40 BDAB N=C(NCc1ccccc1)NCc1nccs1 58184813 YKELFCOKPRYINR-UHFFFAOYSA-N 246.339 1.957 0 40 BDAB C[C@@H]1CCC[C@H](C(=O)NCCc2nc[nH]n2)C1 96449783 SUUZPLPMRGWECR-ZJUUUORDSA-N 236.319 1.290 0 40 BDAB CCOC(=O)c1cc(N)ccc1OCC 20155740 QUFMLNWLRBOKRE-UHFFFAOYSA-N 209.245 1.844 0 40 BDAB FC(F)(F)c1ccnc(OC2COC2)c1 585655215 WZXHBTHRTYWWIO-UHFFFAOYSA-N 219.162 1.878 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3C[C@H]2CO3)cc1F 371746801 MCBYYUUOMPWNPJ-WDEREUQCSA-N 235.258 1.747 0 40 BDAB O[C@@H]1COC(C(F)(F)F)(C(F)(F)F)C1 5065303 SAJNNMQWEFIMCE-VKHMYHEASA-N 224.100 1.631 0 40 BDAB CCOC(=O)C[P@](=O)(OC)c1ccccc1 5829715 YQLMVBMKZDOHHR-INIZCTEOSA-N 242.211 1.800 0 40 BDAB C[C@]12O[C@]3(C)C4CC1[C@@]1(C)O[C@]4(C)C3C(O)C21 12403047 RZASRCWIRLBRRT-YRPAOFFNSA-N 236.311 1.338 0 40 BDAB c1ccc(Cn2ccnc2C2OCCO2)cc1 13283502 NHMQVNAGSIXJLQ-UHFFFAOYSA-N 230.267 1.977 0 40 BDAB N=C(NN)SC[C@@H]1CCCN2CCCC[C@@H]12 17610759 DRDOXVYPEAAFMZ-UWVGGRQHSA-N 242.392 1.382 0 40 BDAB CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 19459935 RMHMIRPPKXCVOY-NSHDSACASA-N 222.219 1.223 0 40 BDAB O=C(O)CCN1CCN(C2CCCCC2)CC1 19735608 YTWPPUYGIHSOJR-UHFFFAOYSA-N 240.347 1.411 0 40 BDAB Cc1ccsc1C(=O)N(C)C1CCNCC1 36283155 ZVUPKRBCUKFJPP-UHFFFAOYSA-N 238.356 1.881 0 40 BDAB CS(=O)(=O)Oc1ccc(CCC(=O)O)cc1 2524680 JIVAIPRDORXNHK-UHFFFAOYSA-N 244.268 1.042 0 40 BDAB CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@H]2O 261508468 SVLRAODIFYSKKX-SECBINFHSA-N 243.303 1.147 0 40 BDAB O=C(c1ccoc1)N1CCC(n2ccnn2)CC1 206939341 RDZZAXKCDBHKNJ-UHFFFAOYSA-N 246.270 1.348 0 40 BDAB F[C@@H]1COC[C@H]1Nc1ncccc1Cl 585298108 PSNQNSGBJSCQTC-HTQZYQBOSA-N 216.643 1.884 0 40 BDAB CC(C)Cn1c(C2CCCC2)nn(C)c1=O 585651704 RWJOIEVOWRTZBM-UHFFFAOYSA-N 223.320 1.895 0 40 BDAB c1ccc(-n2cnnc2[C@@H]2CCCN2)cc1 54526815 IGICUVSKNAHUCG-NSHDSACASA-N 214.272 1.692 0 40 BDAB c1ccc(-n2cnnc2[C@H]2CCCN2)cc1 54526816 IGICUVSKNAHUCG-LLVKDONJSA-N 214.272 1.692 0 40 BDAB CCN1C(=O)OC2(CCCCC2)[C@@]1(C)O 52475 WNRCYVVANLPQEF-SNVBAGLBSA-N 213.277 1.870 0 40 BDAB CC(C)Nc1nc(Cl)nc(NC2CC2)n1 395880 OOHIAOSLOGDBCE-UHFFFAOYSA-N 227.699 1.920 0 40 BDAB CCn1c2ccc(C)cc2c2nnc(NN)nc21 522642 UHLRVAPPLDUSOD-UHFFFAOYSA-N 242.286 1.593 0 40 BDAB Cc1oncc1C(=O)Nc1cccc(C(=O)O)c1 22167746 ROGQUCAEHRKRME-UHFFFAOYSA-N 246.222 1.934 0 40 BDAB O=C1CCC(=O)N1CNc1ccc(Cl)cc1 138535 LYDZAHRBTXXHBT-UHFFFAOYSA-N 238.674 1.858 0 40 BDAB CC(C)NC(=O)[C@H](CN)c1ccccc1 61610556 WTZZQXHVBLMOJK-LLVKDONJSA-N 206.289 1.254 0 40 BDAB COC(=O)c1cc2c(c(OC)c1)OCN(C)C2 1644067 HQKNPJUZDDHOAO-UHFFFAOYSA-N 237.255 1.264 0 40 BDAB Cc1ccc(-c2c[n+]([O-])c3c([n+]2[O-])CCC3)cc1 1795897 BMGSNVBZEGVUNL-UHFFFAOYSA-N 242.278 1.418 0 40 BDAB COc1ccc2c(c1)[C@@H]1CCN(C)C[C@H]1OC2=O 1859129 WBFWVYNWPVTOGL-GXFFZTMASA-N 247.294 1.653 0 40 BDAB Nc1ncnc2c1cnn2[C@@H]1CCCCO1 2045431 PUSIJCPBROTHKO-QMMMGPOBSA-N 219.248 1.108 0 40 BDAB COc1ccc2c(C(=O)O)cc(=O)[nH]c2c1 802009 FNDGQJCUHITQOE-UHFFFAOYSA-N 219.196 1.235 0 40 BDAB O=C(O)/C=C/C(=O)Nc1cccc2ncccc12 3158374 WGXWYEQWSQSOSG-VOTSOKGWSA-N 242.234 1.814 0 40 BDAB CCOc1cc(CNC[C@H](C)O)ccc1OC 8254358 LMMYOKIGQFGZSX-JTQLQIEISA-N 239.315 1.564 0 40 BDAB C=Cn1nnc(NC(=O)c2cccc(C)c2)n1 10119527 UIETUSKQTSNWST-UHFFFAOYSA-N 229.243 1.334 0 40 BDAB CC[C@@H](C)CNC(=O)[C@H](N)CC(C)C 54473167 SOWWQDYNXSVQGB-NXEZZACHSA-N 200.326 1.522 0 40 BDAB COCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C 106661893 TWVWDDXPHXHTDC-NWDGAFQWSA-N 240.347 1.108 0 40 BDAB CC[C@H]1CCCCN1CC(=O)N[C@H](C)COC 106620252 YUSUERYQLDEGLG-NEPJUHHUSA-N 242.363 1.402 0 40 BDAB OC[C@H]1CNC[C@@H]1c1ccccc1Cl 105639316 MGNQLOJYBBCILH-SCZZXKLOSA-N 211.692 1.635 0 40 BDAB CC1(C)C=C(Nc2ncn[nH]2)CC(=O)C1 101196033 SQFZEVWIERXFMF-UHFFFAOYSA-N 206.249 1.490 0 40 BDAB Cc1cccc(OCCN(C)CC(=O)O)c1 35084306 VYQPZEYNIMJGNT-UHFFFAOYSA-N 223.272 1.390 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)OCC)C1 35153103 DJOSOUCNZVECLR-SECBINFHSA-N 229.276 1.418 0 40 BDAB CS(=O)(=O)Cc1cc(-c2ccccc2)no1 1610773 ZMYMBSVRZWDMFQ-UHFFFAOYSA-N 237.280 1.886 0 40 BDAB O=C1c2ccc(F)cc2C(=O)N1C[C@@H]1CCOC1 95407464 OHRBRWSPGKHPNU-QMMMGPOBSA-N 249.241 1.458 0 40 BDAB Cn1cc(N[C@H](C(N)=O)c2ccc(F)cc2)cn1 97059935 LMKFMUIVPFPYCP-NSHDSACASA-N 248.261 1.198 0 40 BDAB CCCNC(=O)c1ccnc(-n2ccnc2)c1 48244644 ZNSAVHOCMGGMFD-UHFFFAOYSA-N 230.271 1.407 0 40 BDAB Cc1nn(C)c(C)c1NC(=O)C1CCC1 27927231 SSQULDAUUMOJJK-UHFFFAOYSA-N 207.277 1.776 0 40 BDAB O=C([C@@H]1Cc2ccccc2CN1)N1CCCC1 36378393 QCVANXRMOVLNQK-ZDUSSCGKSA-N 230.311 1.323 0 40 BDAB in-vitro Cc1cccc([C@@H](C(=O)O)N2CCNCC2)c1 37963441 ISEGSJJRMOQSAF-LBPRGKRZSA-N 234.299 1.026 0 40 BDAB in-vitro Cc1csc(CNC(=O)c2cnccn2)n1 36648282 REZUNCRFSVPFQM-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB COc1ccc([C@@H](N)c2nccn2C)cc1OC 11735165 NHMUKGGWACKCJY-GFCCVEGCSA-N 247.298 1.485 0 40 BDAB COC(=O)c1cc(F)c(F)c(N)c1Cl 62350336 WWBIAFFDTFFTBB-UHFFFAOYSA-N 221.590 1.987 0 40 BDAB O=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1CCNCC1 38478387 UBUQVJPGLZRQIQ-QWHCGFSZSA-N 248.301 1.361 0 40 BDAB COc1coc(C(=O)Nc2ccccc2)cc1=O 38516601 IIILNXDBYJCNTB-UHFFFAOYSA-N 245.234 1.901 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)c1ccco1 16430164 OGKWHCOSQJHOIA-RKDXNWHRSA-N 209.245 1.313 0 40 BDAB Cc1cccc(S[C@H](C)C(=O)NC(N)=O)c1 49373150 HQJKXSQODWQWOJ-MRVPVSSYSA-N 238.312 1.671 0 40 BDAB Cc1n[nH]c(Nc2ccc(F)c(F)c2)nc1=O 5009577 OBJQHXQPRZBTNX-UHFFFAOYSA-N 238.197 1.495 0 40 BDAB C[C@H]1C[C@@H](N(C)Cc2ccc(F)cc2)C(=O)O1 65554909 YNUMAGASWBQHFV-JOYOIKCWSA-N 237.274 1.962 0 40 BDAB CC(C)N1CCN(C2CCCC2)C[C@@H]1CCO 20203174 AOSLOJJGQWCUCR-AWEZNQCLSA-N 240.391 1.706 0 40 BDAB CC(C)N(CC(N)=O)Cc1cn2ccccc2n1 69421191 RVAMDTSWNPVAST-UHFFFAOYSA-N 246.314 1.030 0 40 BDAB CCc1ccc(Nc2nc(=O)c(C)n[nH]2)cc1 8739923 DLWDMSDZXWVPRJ-UHFFFAOYSA-N 230.271 1.779 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1CO 95803013 MSSVPAHZRUMIBA-VIFPVBQESA-N 227.304 1.768 0 40 BDAB CCCCCN1CCO[C@H](c2noc(C)n2)C1 95960178 XNUITNHEDDWRTA-NSHDSACASA-N 239.319 1.942 0 40 BDAB CCc1ccc2ncc3c(c2c1)NCCNC3=O 64873732 FNRNPHZROQXFTO-UHFFFAOYSA-N 241.294 1.953 0 40 BDAB Nc1ccc(NCCc2cnc[nH]2)c(C(=O)O)c1 408712794 RUTYUJYGUCWQRS-UHFFFAOYSA-N 246.270 1.345 0 40 BDAB CCOc1cc(C=O)ccc1OCC(=N)N 217371181 YSGBMFOYOKKSSP-UHFFFAOYSA-N 222.244 1.213 0 40 BDAB O[C@H]1CCN(Cc2ccccc2Cl)C1 38538676 PXEJSKHLNKPJTA-JTQLQIEISA-N 211.692 1.907 0 40 BDAB NNc1ncnc2c1cnn2-c1ccccc1 5543577 LEMUGTJONNUQIK-UHFFFAOYSA-N 226.243 1.101 0 40 BDAB biogenic,in-vitro CC(=O)N(C(C)C)[C@H]1CCCC[C@@H]1NCCO 79416543 UECAOWQKLNMXRT-STQMWFEESA-N 242.363 1.136 0 40 BDAB CCOc1c(F)ccc(C(N)=O)c1F 38529943 SQCQKFZIDMTPGR-UHFFFAOYSA-N 201.172 1.462 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)O 39094023 VZHAMECIWIQGRU-BQBZGAKWSA-N 217.265 1.620 0 40 BDAB in-vitro Nc1ccc2[nH]c3c(c2c1)C[C@H](C(=O)O)C3 217912723 FLANEAKSFBZZEW-LURJTMIESA-N 216.240 1.550 0 40 BDAB O=C(O)[C@H]1CC[C@@]2(C1)SCCC[S@@]2=O 217906068 HVLDNISSDAHJJI-KEMSKJLVSA-N 234.342 1.453 0 40 BDAB O=C1CCCN1c1cccc([C@H]2CCCNC2)n1 72386715 AWNAJAYIUQDCQQ-NSHDSACASA-N 245.326 1.675 0 40 BDAB CON(C)C(=O)c1ccncc1Br 71256170 ZLAZSJJPVYXOGY-UHFFFAOYSA-N 245.076 1.478 0 40 BDAB Cc1ccc([C@H]2CCCN(CC(N)=O)C2)nc1 72361146 RDCPAACCUVWASM-NSHDSACASA-N 233.315 1.055 0 40 BDAB COc1ccc(OC)c([C@H]2C[C@H]2CN)c1 41215839 VDXXDEUJMOZAFE-WPRPVWTQSA-N 207.273 1.766 0 40 BDAB NCCC(=O)c1cccc(Br)c1 75484355 KPBPUHDAMFQGBX-UHFFFAOYSA-N 228.089 1.981 0 40 BDAB Cc1ccccc1-c1cnn(CCN)c1 49812298 LMCKGMFKNNQCHG-UHFFFAOYSA-N 201.273 1.817 0 40 BDAB CC[C@@H](NN)c1cc(F)c(O)c(F)c1 199536128 GTOYJVSKQGDMDH-MRVPVSSYSA-N 202.204 1.585 0 40 BDAB CS[C@@H](C)C(=O)Nc1cc(C)no1 47895792 PJKHYOMFRVYVIG-LURJTMIESA-N 200.263 1.673 0 40 BDAB Nc1cnn(-c2ncccc2Br)n1 89262594 CTKARBADMGKVCZ-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB c1csc(-c2cc(CN3CCNCC3)n[nH]2)c1 82654961 VMQLBIAOPALAQY-UHFFFAOYSA-N 248.355 1.543 0 40 BDAB Cc1ccc2c(c1)[C@H](NC(=O)[C@H](C)O)[C@@H](C)C2 195556903 UPCFZFQMNOYJDF-OUJBWJOFSA-N 233.311 1.725 0 40 BDAB O=C(O)C[C@H]1CC(=O)c2ccc(F)cc21 197319048 MOPORZGYWLNJPH-ZCFIWIBFSA-N 208.188 1.970 0 40 BDAB CCOc1cc(N)ccc1[C@H]1CCNC(=O)C1 199777170 VIISPWFRUNJPOR-VIFPVBQESA-N 234.299 1.661 0 40 BDAB COc1cc2c(c(OC)c1OC)CCCNC2 95097498 HXOBNOVIUWIIPS-UHFFFAOYSA-N 237.299 1.748 0 40 BDAB O=C1N[C@@H](O)c2cccc(Br)c21 141696546 JCKKLQQRXDXCHV-ZETCQYMHSA-N 228.045 1.183 0 40 BDAB Cn1nccc1C(=O)N1CCC[C@H]2CCC[C@H]21 98013474 KAGWOOHPQDURHM-GHMZBOCLSA-N 233.315 1.825 0 40 BDAB C[C@H](CCSc1cnn(C)c1)C(=O)O 256052071 LUNCQKAVRGWVHH-SSDOTTSWSA-N 214.290 1.623 0 40 BDAB COC(=O)CCCNC(=O)c1occc1C 52605992 STFGOGNAHRECQY-UHFFFAOYSA-N 225.244 1.271 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@H]1c1cccc(F)c1 256051557 JQBQNFXMUUQVIO-MNOVXSKESA-N 220.247 1.199 0 40 BDAB c1cc(N2CCOCC2)nnc1C1CC1 575606305 HQAULVHWYJDARG-UHFFFAOYSA-N 205.261 1.191 0 40 BDAB O=S(=O)(c1ccnc(F)c1)C(F)(F)F 584880737 CQVFNMVDAXBMHD-UHFFFAOYSA-N 229.154 1.514 0 40 BDAB C[C@H]1CCCN1c1cccc2nncn12 892737866 MYSVAJONSKFBSK-VIFPVBQESA-N 202.261 1.718 0 40 BDAB Cc1ccc(C(=O)N2CCCN(C)CC2)cc1 16291904 QLMBTIUGMLKLPH-UHFFFAOYSA-N 232.327 1.773 0 40 BDAB CCOCC(=O)N1CCCC[C@@H]1CCC(=O)O 50921586 LCOZLSXPTCADEC-SNVBAGLBSA-N 243.303 1.269 0 40 BDAB CCCc1n[nH]c(S[C@@H](CC)C(=O)O)n1 76566183 RFIJBZDFILAMCJ-LURJTMIESA-N 229.305 1.713 0 40 BDAB CNC(=O)c1cccc(CCC(=O)O)c1 82162693 OTTMQJVEIBWIRH-UHFFFAOYSA-N 207.229 1.063 0 40 BDAB in-vitro Cn1c(-c2ccncc2N)nc2cnccc21 88861075 TZOSDDNYGVQKOR-UHFFFAOYSA-N 225.255 1.613 0 40 BDAB Cn1c(NCc2ccccn2)nc2cccnc21 670868675 AIXKLBVZGDQQCY-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB COC[C@@H](C)C(=O)Nc1ccc(O)cc1C 95431724 HASOHCJOIMSGNA-SECBINFHSA-N 223.272 1.922 0 40 BDAB CC[C@@](C)(CNC1CSC1)[C@H](C)O 379357913 TVHSAXDZQZDKCF-WPRPVWTQSA-N 203.351 1.489 0 40 BDAB C[C@@]1(C(=O)O)CC(Cl)=CC[C@@H]1C(=O)O 5014647 CPEAUYHJHFGAAP-HZGVNTEJSA-N 218.636 1.695 0 40 BDAB CCOC(=O)[C@H]1CCCN(c2cncc(C)n2)C1 12370619 MTWGDARCNWTWJN-NSHDSACASA-N 249.314 1.565 0 40 BDAB COc1cc2cc(C(=O)O)nnc2cc1OC 12505608 PBTKNSLLXQBHGG-UHFFFAOYSA-N 234.211 1.345 0 40 BDAB CC(C)n1cc(NCc2ccn(C)n2)cn1 163778991 BGFWOTPFYISMBL-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB O=C(O)[C@H]1CCc2nnc(-c3ccccc3)n21 1624529 FIKPWKRRSVNLKZ-SECBINFHSA-N 229.239 1.517 0 40 BDAB N=C(N)c1cc(Cl)c(Cl)cc1C(=N)N 1444980 MQLBBACHKIZWJU-UHFFFAOYSA-N 231.086 1.562 0 40 BDAB Cn1nc2c(c1CNC(=O)c1ccoc1)CCC2 225817790 FOXDYNRALDGJKU-UHFFFAOYSA-N 245.282 1.432 0 40 BDAB NC(=O)c1cccc(NC(=O)c2cccnc2)c1 10030294 GALFDYAAFBQPNV-UHFFFAOYSA-N 241.250 1.433 0 40 BDAB CC(C)n1ncc2cc(C(N)=O)cnc21 48398540 WNQABCPZLYZXIZ-UHFFFAOYSA-N 204.233 1.111 0 40 BDAB Fc1cc2ncnn2cc1Br 953063232 UZGXNGIMLKDROR-UHFFFAOYSA-N 216.013 1.631 0 40 BDAB Cc1ccnc(O[C@H]2CCC[C@H]2N(C)C)n1 585651832 QTAOAVVCXVJHAE-MNOVXSKESA-N 221.304 1.647 0 40 BDAB Cc1c(O)c2cnn(-c3ccccc3)c2[nH]c1=O 17949020 PIHZZXVAVRTXKU-UHFFFAOYSA-N 241.250 1.728 0 40 BDAB NCCCc1cnn(-c2ccccc2)c1 20412727 LEKZYHXXKNYIJY-UHFFFAOYSA-N 201.273 1.764 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C=CC[C@@H]1C(=O)O 41702044 OLAXDULTGCDONC-YUMQZZPRSA-N 227.260 1.540 0 40 BDAB C[C@H]1COCCN1C(=O)Cc1ccccc1 40634055 WHQOGOHHAYEPTO-NSHDSACASA-N 219.284 1.476 0 40 BDAB C[C@H](NC(=O)[C@H]1COCCO1)c1cccs1 32699410 RQMCSVRFZDLOEJ-DTWKUNHWSA-N 241.312 1.341 0 40 BDAB COc1ccc(C(=O)NCCn2ccnc2)cc1 41816370 ZQGGSBBOQNXKET-UHFFFAOYSA-N 245.282 1.322 0 40 BDAB COc1ccc(C(=O)NC2=NCCS2)cc1 338603 BJVDNQVVZLYCMH-UHFFFAOYSA-N 236.296 1.528 0 40 BDAB CC[C@@]1(C)SC(NC(C)=O)=NN1C(C)=O 341566 PWUZHZMXNABGDB-SECBINFHSA-N 229.305 1.115 0 40 BDAB CN1C[C@H](c2nc3ccccc3o2)CC1=O 76555368 JSPSVNSKSZJIEX-MRVPVSSYSA-N 216.240 1.774 0 40 BDAB Cc1ccc(N2CCC[C@@H](C(=O)O)C2)nc1 19257533 RVNXUDOVNWFLKL-SNVBAGLBSA-N 220.272 1.691 0 40 BDAB in-vitro CC1(C)[C@@H](C(=O)NCc2ccncc2)[C@H]1C(=O)O 61721399 YRNSPZWKVFXLAP-ZJUUUORDSA-N 248.282 1.055 0 40 BDAB C[C@@H]1c2ccccc2NC(=O)N1N1CCOCC1 1611151 HJRANMWAWVWPTO-SNVBAGLBSA-N 247.298 1.842 0 40 BDAB NC(=O)C(=O)Nc1cccc2ccccc12 2860383 WAZUUXAXLDCMQA-UHFFFAOYSA-N 214.224 1.264 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1ccsc1 42512626 YBTVUULUBXGHFX-SECBINFHSA-N 235.312 1.763 0 40 BDAB COC(=O)C1=NN(C(=O)c2ccco2)C2(CC2)C1 1010342 XBEHMTJLZRWBJL-UHFFFAOYSA-N 248.238 1.187 0 40 BDAB CCc1ccc(Nc2ccc3nnnn3n2)cc1 8721174 YGWCFIKTKITZRR-UHFFFAOYSA-N 240.270 1.825 0 40 BDAB O=C(NCCn1cccc1)[C@@H]1C[C@H]2CC[C@H]1O2 107149935 UUQSRMKEWORTHI-IJLUTSLNSA-N 234.299 1.172 0 40 BDAB CCOC(=O)c1ccc(N[C@@H](CC)CO)nc1 35189052 JETQNJQLEXKSAI-JTQLQIEISA-N 238.287 1.441 0 40 BDAB CCNC(=O)CN(CC)[C@H]1C[C@H]2CC[C@H]1C2 108157184 UDNZNWQIVAQHKD-SRVKXCTJSA-N 224.348 1.633 0 40 BDAB CCCOc1ccc(/C=C/C(N)=O)cc1 1778379 CHIQQAYROXPEDQ-VMPITWQZSA-N 205.257 1.974 0 40 BDAB CC[C@@H](Nc1nc(C)cs1)C(=O)O 35410953 JTJBEQLJFXCUQT-ZCFIWIBFSA-N 200.263 1.727 0 40 BDAB in-vitro Nc1c(-c2cccnc2)ncn1C1CC1 100761130 UCKHXRSWQITQII-UHFFFAOYSA-N 200.245 1.862 0 40 BDAB C[C@@H](N)[C@H](c1ccccc1)N1CCOCC1 19362060 KPUFYSBGJJQBJI-DGCLKSJQSA-N 220.316 1.407 0 40 BDAB COc1cccc(NC(=O)NCCCO)c1 12735052 MWLWAFRJSJCWCZ-UHFFFAOYSA-N 224.260 1.199 0 40 BDAB COc1ccccc1-c1noc(CCC(N)=O)n1 2221688 VGJZTDZLFZKHKE-UHFFFAOYSA-N 247.254 1.163 0 40 BDAB COc1ccc(C(=O)NC[C@H]2CCCN2)cc1 53253862 LATOANUQIIHRID-LLVKDONJSA-N 234.299 1.177 0 40 BDAB CCN[C@@H](C(N)=O)c1ccc(F)c(F)c1 36379439 SEFBBQVIYSWSIJ-SECBINFHSA-N 214.215 1.101 0 40 BDAB CCN(CC)CCNC(=O)c1ccccc1N 2306650 SFYZBSGSNIQFAG-UHFFFAOYSA-N 235.331 1.340 0 40 BDAB Nc1ccc(C(=O)N2CCC(CO)CC2)cc1 36720911 SNYDJFPGPSHXCW-UHFFFAOYSA-N 234.299 1.113 0 40 BDAB in-vitro COc1ccc(C(C)(C)CN)cc1OC 11567866 CYRFLEMTQNARBO-UHFFFAOYSA-N 209.289 1.940 0 40 BDAB in-vitro CCCNC(=O)Cc1ccc2c(c1)OCCO2 20447652 BDTMOIFSALECCK-UHFFFAOYSA-N 235.283 1.527 0 40 BDAB COc1ccccc1C1(CN)CCOCC1 11848934 YVEFLGKUJCGDRZ-UHFFFAOYSA-N 221.300 1.702 0 40 BDAB in-vitro Cc1ccc(Nc2cn[nH]c(=O)n2)cc1Cl 11903604 WPOAQGNBGNLRKV-UHFFFAOYSA-N 236.662 1.870 0 40 BDAB Cn1nnnc1Sc1cnc2ccccc2n1 48412882 AKNHTYABRHMESX-UHFFFAOYSA-N 244.283 1.305 0 40 BDAB CCn1nc(C)c2c(C(F)F)cc(=O)[nH]c21 2732167 TVPRGZIJQMZPIY-UHFFFAOYSA-N 227.214 1.991 0 40 BDAB Cc1occc1C(=O)N[C@@H]1CCN2CCCC[C@H]12 46996410 NMYFZTCRZMSXIF-CHWSQXEVSA-N 248.326 1.945 0 40 BDAB C[C@H]1CN(C(=O)C2=CCCC2)[C@H](C)CO1 95414615 KKSWBSNSSHIBQN-ZJUUUORDSA-N 209.289 1.733 0 40 BDAB CO[C@H](C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 49095272 HCJGOZDIDFEHKZ-DTWKUNHWSA-N 247.298 1.775 0 40 BDAB NC(=O)[C@@H]1CCCc2cc3c(nc21)CCCC3 39204961 REGFIBREPCUDCD-LLVKDONJSA-N 230.311 1.866 0 40 BDAB CCOC(=O)[C@@H]1CC(C)(C)N2CCC[C@H]12 4342604 KKHJUVUUBQTBMI-NXEZZACHSA-N 211.305 1.812 0 40 BDAB CCN1CCO[C@@H](CN)[C@@H]1c1ccccc1 69797617 IHYHVOPKIDYLEC-STQMWFEESA-N 220.316 1.407 0 40 BDAB CCc1ccc(C(=O)Nc2nnnn2CC)cc1 4554549 LKBPJZTZDPJOFH-UHFFFAOYSA-N 245.286 1.508 0 40 BDAB CCCNC(=O)c1cc(OC)cc(OC)c1 5430922 UPMKYKHVFQTXJY-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB CC[C@H](Sc1nc(C)c(C)c(=O)[nH]1)C(=O)O 16947666 VJCKKTISCMRIOQ-ZETCQYMHSA-N 242.300 1.342 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(-n2nccn2)nc1 69843373 IBNMQLRJSCUUMB-WPRPVWTQSA-N 243.270 1.257 0 40 BDAB COCc1nc([C@H](N)c2ccc(OC)cc2)n[nH]1 95533702 WPQDPWCBAZJAOK-LLVKDONJSA-N 248.286 1.008 0 40 BDAB CCOCC(=O)N[C@H]1CC(C)(C)OC1(C)C 97047102 LNMOWOHKGJDSKP-VIFPVBQESA-N 229.320 1.485 0 40 BDAB C[C@@H](Sc1ncnn1C)C(=O)NC(C)(C)C 97375626 RTDNXHSSEMWLFV-SSDOTTSWSA-N 242.348 1.210 0 40 BDAB CCCNC(=O)OC[C@@H]1CCCCN1 86229840 BMDXNVIYLLCJLN-VIFPVBQESA-N 200.282 1.265 0 40 BDAB CC(=O)N1CCCC[C@H]1c1cccnc1N 72212451 PIORCWGHRNBLTK-NSHDSACASA-N 219.288 1.737 0 40 BDAB C[C@H]1CCNCCN1Cc1ccccc1 62569213 RGKDAJPPEVSFBH-LBPRGKRZSA-N 204.317 1.870 0 40 BDAB Nc1cnn(-c2cccc(C(F)(F)F)c2)n1 76068753 RADVGZLQXDIGQT-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB COCCC(=O)N1CCC(c2cnccn2)CC1 72361381 HVDUZVJXYVFEMT-UHFFFAOYSA-N 249.314 1.219 0 40 BDAB O=C1CCC[C@@H]2[C@@H](CCN2Cc2ccccc2)N1 219773296 RVRIOCFQMTYOCH-ZIAGYGMSSA-N 244.338 1.930 0 40 BDAB CNc1snc(C)c1C(=O)NCC1CC1 30793257 URUJIEZEMKKWSJ-UHFFFAOYSA-N 225.317 1.633 0 40 BDAB CN1CCNC[C@H](COCc2ccccc2)C1 72343643 XCJWQFPPLRMKPF-AWEZNQCLSA-N 234.343 1.354 0 40 BDAB CCOC(=O)C[C@H](C)SCc1nccn1C 79359069 VCAUGGJWUSHVOX-VIFPVBQESA-N 242.344 1.995 0 40 BDAB COc1ccc(COC[C@@H]2CCNC2)cc1 42774080 MSTVKMYJSJSUHV-GFCCVEGCSA-N 221.300 1.821 0 40 BDAB O=S(=O)(NCCc1ccsc1)C1CC1 49343553 MDPFKNQIQPINAA-UHFFFAOYSA-N 231.342 1.372 0 40 BDAB C[C@@H]1CNCCN1Cc1ccc(F)cc1 41217537 QXXINOPRGCUQLX-SNVBAGLBSA-N 208.280 1.619 0 40 BDAB Cn1nnc2c(Br)cncc21 225742210 FFHMVHRIAFKNLR-UHFFFAOYSA-N 213.038 1.126 0 40 BDAB Cc1ccc(-n2ncc(C(N)=O)c2N)cc1F 85397863 IEBADYGDTCPRFS-UHFFFAOYSA-N 234.234 1.001 0 40 BDAB CC(=O)c1cc([C@@H]2CNC(=O)C2)ccc1N 199774691 UNSLDVPNGISUEI-VIFPVBQESA-N 218.256 1.075 0 40 BDAB c1coc(CCNc2ncnc3[nH]ncc23)c1 41121175 APQDAXSPFBVXMH-UHFFFAOYSA-N 229.243 1.601 0 40 BDAB N[C@H]1C2CCN(CC2)[C@H]1Cc1ccccc1 138644401 XPPMDYURPXXBHC-KBPBESRZSA-N 216.328 1.651 0 40 BDAB CCOC(=O)Cc1c(C)n[nH]c1OC(C)C 225792895 PSDKWDVKLPYOCM-UHFFFAOYSA-N 226.276 1.611 0 40 BDAB CONC(=O)NCCc1ccc(C)c(OC)c1 96421402 XCMZBKIBTYGBTQ-UHFFFAOYSA-N 238.287 1.407 0 40 BDAB CN[C@@H]1CCN(C)Cc2ccc(F)cc21 96509724 YTUYANYHVAXFBR-GFCCVEGCSA-N 208.280 1.922 0 40 BDAB C[C@@H]1c2ccccc2O[C@H]1C(=O)N(C)C 95398284 DIICKORZNKHBSX-LDYMZIIASA-N 205.257 1.639 0 40 BDAB O=C(OCC[C@@H]1CCCO1)c1ccncc1 96453083 WWTNPUHESSBKEU-NSHDSACASA-N 221.256 1.808 0 40 BDAB C[C@H](SCC(=O)Nc1cccnc1)[C@@H](C)O 96430297 PPDIRPKGTACJHP-BDAKNGLRSA-N 240.328 1.523 0 40 BDAB N[C@@H]1CCN(c2nccn3nc(C4CC4)cc23)C1 96516396 TXIVNLLSARLXEE-SNVBAGLBSA-N 243.314 1.144 0 40 BDAB COCCCNCc1ccnn1C(F)F 256050661 GAVIGOJVDPHZSG-UHFFFAOYSA-N 219.235 1.404 0 40 BDAB CCn1ncc(C)c1CNc1ccn(CCO)n1 256051740 KJXXHKXQRFMEQO-UHFFFAOYSA-N 249.318 1.012 0 40 BDAB Cc1cn(C)nc1NCc1c(C)cnn1C 256054267 VQLIDFWKSCIDFK-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB COc1ccc(-n2c(C)c[nH]c2=O)cc1 472 NHUPEUMBGMETKD-UHFFFAOYSA-N 204.229 1.483 0 40 BDAB in-man c1nn(CC2CC2)cc1CNC[C@@H]1CCCO1 575415172 QXZXFBSYKHWXQV-ZDUSSCGKSA-N 235.331 1.562 0 40 BDAB CC(=O)OCC(=O)c1ccccc1OC(C)=O 149220233 ABGKVGRVDQNGDH-UHFFFAOYSA-N 236.223 1.358 0 40 BDAB CC(C)CN(C)C(=O)Cc1cccc(N)c1 52922387 CTXJWGSONSFJHD-UHFFFAOYSA-N 220.316 1.926 0 40 BDAB CCNC(=O)COc1c(C)cccc1C 49890852 UYEKCZHGIKBSDC-UHFFFAOYSA-N 207.273 1.818 0 40 BDAB O=C(OCCOCC(F)(F)F)C(F)(F)F 80215063 ORCVEWVORNDJQA-UHFFFAOYSA-N 240.099 1.671 0 40 BDAB Cc1nnc(SCC(=O)NCC(C)C)s1 7192729 QFZKMLOABJXFNV-UHFFFAOYSA-N 245.373 1.711 0 40 BDAB N=C(N)N1CC[C@@H](Cc2ccccc2)C1 2298120468 YBFAECSYAVHCFH-NSHDSACASA-N 203.289 1.444 0 40 BDAB O=Cc1cncc(Br)c1F 307509257 NRVKUFPHGFGQNS-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB CN(C)[C@H]1CCN(C(=O)OCc2ccccc2)C1 16697524 QDGMWECEVJXVJU-ZDUSSCGKSA-N 248.326 1.959 0 40 BDAB CCCCCCNCCOCCOCCO 5418099 SZFMWHHMFMTAFY-UHFFFAOYSA-N 233.352 1.182 0 40 BDAB CC(=O)CC(=O)Nc1cccc(C(=O)O)c1 5631712 RVANZVMGXBNHRU-UHFFFAOYSA-N 221.212 1.302 0 40 BDAB CC(=O)c1cc2ccccc2[n+]([O-])c1C 16249894 CUOGLZASDQWJRW-UHFFFAOYSA-N 201.225 1.984 0 40 BDAB COCc1noc([C@H]2Cc3ccccc3O2)n1 78774871 BRQDCMXAOJJJFZ-SNVBAGLBSA-N 232.239 1.892 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1ccc2ccccc2n1 335487591 PSNQFRQYPBSQIB-DGCLKSJQSA-N 242.278 1.488 0 40 BDAB CC(C)CNC(=O)CN1Cc2ccccc2C1 6326323 RKKWCUGFSQOYIY-UHFFFAOYSA-N 232.327 1.774 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cn1 22177323 APKXQOVSNDHCQM-NSHDSACASA-N 248.282 1.327 0 40 BDAB Cc1nc(Cc2nc3ccccc3n2C)no1 247985597 YYJSKXGBCFCLHA-UHFFFAOYSA-N 228.255 1.856 0 40 BDAB Nc1ccc(C(=O)OCc2cccnc2)cn1 31456544 NQXJJZAGIYNYLT-UHFFFAOYSA-N 229.239 1.416 0 40 BDAB C[C@H](C(=O)NC(C1CC1)C1CC1)n1ccnc1 51259848 BFHGAVJDSZDWGC-SECBINFHSA-N 233.315 1.749 0 40 BDAB COC(=O)C[C@@H]1OC(=O)c2ccccc21 309661 AONLBLBMUXAMBP-VIFPVBQESA-N 206.197 1.461 0 40 BDAB O=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@H](CO)C1 102315696 XLKSHBUSHLMQCZ-QJPTWQEYSA-N 237.343 1.654 0 40 BDAB Cc1cc(C(=O)N[C@H](C)Cc2ccco2)on1 32817667 AGLZMLYCJIYDTF-MRVPVSSYSA-N 234.255 1.937 0 40 BDAB O=C1NCCCC[C@@H]1Sc1ncccn1 32871658 CMJWROPZMXEVGI-QMMMGPOBSA-N 223.301 1.237 0 40 BDAB CC[C@@H](C)[C@H](N)c1nnc(SC)o1 533124 RGIYMGKWTCDUBW-RITPCOANSA-N 201.295 1.837 0 40 BDAB Cc1ccc([C@H](N)CN2CCOCC2)cc1 19230077 LETYVKDLLURZOR-CYBMUJFWSA-N 220.316 1.327 0 40 BDAB in-vitro CNC(=O)N1c2ccccc2NC(=O)C[C@H]1C 173217 ZYWATYHMAHIDIH-MRVPVSSYSA-N 233.271 1.563 0 40 BDAB CCN(C1CCCCC1)S(C)(=O)=O 304577 ZIWIYIHGPRALKG-UHFFFAOYSA-N 205.323 1.601 0 40 BDAB Cc1noc(C)c1CNC[C@H]1CCN(C2CC2)C1 37408367 MWBGWRCKXKXMNE-GFCCVEGCSA-N 249.358 1.865 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN1 12418146 XBSAFBRZYGZLRO-JQWIXIFHSA-N 230.311 1.716 0 40 BDAB O=C(N[C@@H]1C[C@@H]1c1ccccc1F)c1cc[nH]n1 78510028 ITDMTWUBJWCWEJ-BXKDBHETSA-N 245.257 1.835 0 40 BDAB CC(=O)Nc1cc(C)c(C(=O)O)cc1C 1707253 FYNHDMGNYFXNBO-UHFFFAOYSA-N 207.229 1.960 0 40 BDAB CC(=O)Nc1cc(OC(C)=O)nc2c1CCC2 1666606 YVCXKTDSXXESRU-UHFFFAOYSA-N 234.255 1.454 0 40 BDAB C[C@@H]1Cc2ccc(OCCN(C)C)cc2[C@H]1O 1668189 CEOBYMIETDTWSK-YGRLFVJLSA-N 235.327 1.853 0 40 BDAB CC/C=C(\C)C1(C(C)C)C(=O)NC(=O)NC1=O 1710334 UAYUROFZTDZEDL-SOFGYWHQSA-N 238.287 1.351 0 40 BDAB O=S1(=O)C[C@]2(N3CCCCC3)CCCC[C@H]21 1725412 OOLYUTFOHFXSLT-VXGBXAGGSA-N 243.372 1.582 0 40 BDAB NC(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1 54550601 MHIJUMRAOIGTIE-LBPRGKRZSA-N 246.310 1.519 0 40 BDAB C[C@H](CNC(=O)C1CCC1)CN1CCCC1 55538808 DPNKDPHGLDHYRF-LLVKDONJSA-N 224.348 1.635 0 40 BDAB CC[C@@H](CO)NCc1cccc(OC)c1 8326377 NSPUCBFOLNRDTC-NSHDSACASA-N 209.289 1.556 0 40 BDAB COc1cc(C)c(S(N)(=O)=O)c(C)c1C 102299541 RVZNHBVRNJINRI-UHFFFAOYSA-N 229.301 1.268 0 40 BDAB NC[C@@H](CO)Cc1ccccc1Br 26476802 GGAABHXLEIHHSB-QMMMGPOBSA-N 244.132 1.559 0 40 BDAB CC[C@@H](C(=O)O)N(C)CC[C@@H]1CCCCN1C 44620184 SBMAMAJQSPFQOX-RYUDHWBXSA-N 242.363 1.656 0 40 BDAB Cc1c(CN(C)Cc2ccncc2)cnn1C 97113740 RJIQMOMKZYHFJJ-UHFFFAOYSA-N 230.315 1.756 0 40 BDAB CC(C)N(C)S(=O)(=O)N(C)[C@@H](C)C1CC1 58560999 BISQCIXRCUYKTD-VIFPVBQESA-N 234.365 1.302 0 40 BDAB COC(=O)c1cn(-c2ccccc2)nc1C 102510581 KHCNQBKGMLODSV-UHFFFAOYSA-N 216.240 1.967 0 40 BDAB Cc1cccc(C(=O)NCCNC2CC2)c1 54265875 KFAAGGBVTLVSCX-UHFFFAOYSA-N 218.300 1.477 0 40 BDAB CN(C)CCNC(=O)c1cccnc1Cl 19397188 RDUGELQMQXAIFW-UHFFFAOYSA-N 227.695 1.026 0 40 BDAB C[C@H](C1CC1)N(CC(N)=O)Cc1ccccc1 29841567 AXIPYEGPEATMBC-LLVKDONJSA-N 232.327 1.772 0 40 BDAB O=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@@H]1CC[C@@H]2C1 101712568 BJRMROHFZNCHNQ-HXFLIBJXSA-N 248.307 1.679 0 40 BDAB C[C@@H]1CNC[C@]12CCN(c1cccnc1)C2=O 306126911 FIRBOVOSZAUDMF-ZWNOBZJWSA-N 231.299 1.044 0 40 BDAB Cc1cccc(OCC(=O)N2CCNCC2)c1C 19471245 CSOWRJKDITYGJM-UHFFFAOYSA-N 248.326 1.114 0 40 BDAB CC(C)CCNC(=O)CCC(=O)NC(C)(C)C 4599518 TVKMMNRORZNBRU-UHFFFAOYSA-N 242.363 1.844 0 40 BDAB O=C(O)[C@H]1CSC(c2cccnc2)=N1 19735674 LJGAQGZEJDQDAU-SSDOTTSWSA-N 208.242 1.028 0 40 BDAB in-vitro CN(C)C(=O)NCc1ccc2c(c1)OCO2 6791979 WQTMVKFDQHUMCY-UHFFFAOYSA-N 222.244 1.187 0 40 BDAB C[C@H]1CN(c2nc(Cl)ncc2F)C[C@H](C)O1 15019871 NVLSOKGNEWZLSO-BQBZGAKWSA-N 245.685 1.883 0 40 BDAB O=C(NCc1ccccn1)OCC(F)(F)F 7978549 IFGNOFKLYCCDAZ-UHFFFAOYSA-N 234.177 1.870 0 40 BDAB O=C(O)[C@H]1CCN(Cc2ccc(F)cc2F)C1 62133265 HTRWYTWOBZVCKT-VIFPVBQESA-N 241.237 1.871 0 40 BDAB Brc1cnc2c(c1)COC2 82383451 XOVAGIOSWDHHFA-UHFFFAOYSA-N 200.035 1.874 0 40 BDAB CC[C@H](CO)NC(=O)c1cc(C(C)=O)cs1 95994246 RAYKTZRTMUMPOW-SECBINFHSA-N 241.312 1.451 0 40 BDAB c1cnc(N2CCOC[C@@H]2C2CC2)nc1 95939888 AUPIEOKFHNEQFK-SNVBAGLBSA-N 205.261 1.092 0 40 BDAB c1cc(-c2ccc(N3CCNCC3)nn2)cs1 66351884 RVBFXNUPLJEKRZ-UHFFFAOYSA-N 246.339 1.615 0 40 BDAB COc1ccccc1[C@H](CN)N1CCCC1 38337196 POEBBICUEKUPHT-LBPRGKRZSA-N 220.316 1.791 0 40 BDAB in-vitro Fc1ccc2c(c1)OC[C@@]21COCCN1 306145853 SKBDQDYPZBUFEA-NSHDSACASA-N 209.220 1.033 0 40 BDAB CNC1CCN([C@@H](C)c2nccs2)CC1 70733856 ZIOSPPBTWVRMHR-VIFPVBQESA-N 225.361 1.888 0 40 BDAB C[C@@H](NC(=O)c1cccn1C)c1ccccn1 32973707 VJALMOYGOQNICW-SNVBAGLBSA-N 229.283 1.911 0 40 BDAB Cc1cc(=O)c(O)c(CN2CCSCC2)o1 71280318 AMTKVZAWMUFPRN-UHFFFAOYSA-N 241.312 1.203 0 40 BDAB Cc1cc(C)c(NS(C)(=O)=O)c(N)c1 216934613 BCNMBUHWJOYDGH-UHFFFAOYSA-N 214.290 1.257 0 40 BDAB O=C(O)C(F)(F)c1cncc2cccnc12 218701733 OJLWBHCOBBXQRK-UHFFFAOYSA-N 224.166 1.806 0 40 BDAB CC(=O)N1CCC[C@H](Cc2nccn2C)C1 72381525 ZBOJPFCOQQWBIF-LLVKDONJSA-N 221.304 1.221 0 40 BDAB CCOC(=O)[C@H]1CCCC[C@@]12NC(=O)CS2 43827583 XOLQMWXLDWTQBW-KCJUWKMLSA-N 243.328 1.299 0 40 BDAB COc1ccc(-c2nc(C)no2)cc1N 41166662 FWNQUNUBLDEOTI-UHFFFAOYSA-N 205.217 1.636 0 40 BDAB CC[C@H]1c2ccccc2CCN1C(=O)CN 83888224 PBIPVBPCIHTVJH-LBPRGKRZSA-N 218.300 1.481 0 40 BDAB CCCOC(=O)[C@H](C)NC(=O)c1cccs1 33945513 SOLXZRSFCUPGRO-QMMMGPOBSA-N 241.312 1.820 0 40 BDAB O=C(CCN1CCC(O)CC1)c1ccccc1 43220483 RDKDEPZLJUXECO-UHFFFAOYSA-N 233.311 1.716 0 40 BDAB Cc1ccc(CNC(=O)NC2CC2)cn1 47719177 QQNFFZWBWSMWEP-UHFFFAOYSA-N 205.261 1.352 0 40 BDAB CCOC(=O)[C@@H]1CNc2ccccc2[C@@H]1O 40442431 LFXQLXMPVMMMHL-KOLCDFICSA-N 221.256 1.325 0 40 BDAB O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCC2 226821102 QXYJQZFPUJDFBU-UHFFFAOYSA-N 228.251 1.015 0 40 BDAB COc1c(F)cc(F)cc1CCCO 228960989 CLXSYNOVXYXXDH-UHFFFAOYSA-N 202.200 1.898 0 40 BDAB CC(C)COC(=O)N1CC[C@@]2(CCNC2)C1 82258293 PHMWFZVWPFLZFX-GFCCVEGCSA-N 226.320 1.464 0 40 BDAB CN(C)C(=O)c1ccc(N2C(=O)CCC2=O)cc1 47651816 KJSFECABWUWVQH-UHFFFAOYSA-N 246.266 1.042 0 40 BDAB F[C@@]1(c2nc(-c3ccco3)no2)CCOC1 335967545 BSIIJXZAWOYIRH-JTQLQIEISA-N 224.191 1.915 0 40 BDAB CC[C@@H]([C@@H](O)c1ccc(N)cc1)S(C)(=O)=O 96519470 MIKPXYGCMOFHDF-QWRGUYRKSA-N 243.328 1.125 0 40 BDAB COc1ccc(C(N)=O)cc1OC(F)(F)F 91252288 KPKXSMLYKGJWAH-UHFFFAOYSA-N 235.161 1.693 0 40 BDAB COc1ccc([C@H](N)c2n[nH]c(C)n2)cc1OC 95533785 SWJLCZWUWUCROO-NSHDSACASA-N 248.286 1.178 0 40 BDAB C[C@H]1C[C@H]2CN(C3CCOCC3)CC[C@@H]2O1 96070526 AYMDVFVJNDVDLW-GVXVVHGQSA-N 225.332 1.665 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC[C@H]2O 95742883 SOFQURHPMOOMIL-KXUCPTDWSA-N 227.304 1.909 0 40 BDAB COCCn1nccc1Br 96509878 FJYSWFIZOYOHOX-UHFFFAOYSA-N 205.055 1.292 0 40 BDAB NCCc1c[nH]c2ncc(Br)cc12 95937246 CMFBJWDJQFQFRD-UHFFFAOYSA-N 240.104 1.827 0 40 BDAB Cc1ccc(N2CC[C@H](OCCN)C2)cc1 96528312 QIMRBZGUGJQVSA-ZDUSSCGKSA-N 220.316 1.549 0 40 BDAB OCc1cc(F)ncc1Br 238722115 RNCYYNZVAGEOHW-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB CCOC(=O)c1nccc2cn(C)nc12 259906711 YHYAVTOIYXMVGE-UHFFFAOYSA-N 205.217 1.145 0 40 BDAB CC(C)n1ncc2c1C[C@@H](C(=N)N)CCC2 575425837 XSYXPXXSJQOZME-VIFPVBQESA-N 220.320 1.895 0 40 BDAB CCCn1ncc(N)c1C(=O)N(CC)CC 685936312 PZKBQRGYAPCNQR-UHFFFAOYSA-N 224.308 1.357 0 40 BDAB CN(CCO)c1cc2c(F)cccc2cn1 891399049 FPFYMXFUALMKIZ-UHFFFAOYSA-N 220.247 1.802 0 40 BDAB Nc1cc(C(F)(F)F)cnc1C(=O)O 47212311 VROTWSPSBWKNQJ-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB in-vitro Nc1nc(N)nc(-c2ccccc2Cl)n1 90336 RDRNLYCDZBVQKZ-UHFFFAOYSA-N 221.651 1.356 0 40 BDAB in-vitro CC(C)=CCN(C)CCCN1CCN(C)CC1 96497128 CTYNSGJKJVHHSR-UHFFFAOYSA-N 239.407 1.522 0 40 BDAB CC(=O)N1CCC[C@@H](c2n[nH]c3ncccc23)C1 19695514 XGWZIFQBBCYEOZ-SNVBAGLBSA-N 244.298 1.684 0 40 BDAB COC(=O)c1cc(=O)nc(NC(C)(C)C)s1 16322640 ZMFWLIXVFOOBJP-UHFFFAOYSA-N 242.300 1.500 0 40 BDAB C[C@@](N)(C(=O)O)c1ccccc1C(F)(F)F 19510196 RKHPPUFRDFRFML-VIFPVBQESA-N 233.189 1.964 0 40 BDAB O=C(/C=C/c1ccccc1)N1CCCNCC1 19510598 VUGSYNRZGNEQFS-BQYQJAHWSA-N 230.311 1.522 0 40 BDAB Cc1nc2c(c(=O)[nH]1)CN(C1CCCCC1)CC2 19576521 WIJHSODQAZQWOF-UHFFFAOYSA-N 247.342 1.769 0 40 BDAB CCN1CCN(C(=O)C2CCCCC2)CC1 19954198 ULVBOFHJXQJBRH-UHFFFAOYSA-N 224.348 1.731 0 40 BDAB [O-][N+]1=CC(c2ccccc2)=[N+]([O-])[C@H]2CCCC[C@@H]21 169302067 HHSCFCYOSJBGHY-STQMWFEESA-N 244.294 1.892 0 40 BDAB CO[C@H](CNC(=O)C1CC1)c1ccco1 206856212 AGTYXWKIBAZSAC-SNVBAGLBSA-N 209.245 1.493 0 40 BDAB Cn1ccnc1CCc1ccccc1C(=O)O 19735530 XMTXOHVYRUQZIY-UHFFFAOYSA-N 230.267 1.904 0 40 BDAB in-vitro O=C(O)COCc1ccccc1Cl 19475997 ZWGATQDJKOQNJS-UHFFFAOYSA-N 200.621 1.941 0 40 BDAB in-vitro COc1ccc(NC(=O)c2nccnc2N)cc1 13007299 IMDOFYSEXJLASA-UHFFFAOYSA-N 244.254 1.320 0 40 BDAB COCCCNC(=O)c1ccc2c(c1)ncn2C 74705413 LTNZFSXIJQHTIS-UHFFFAOYSA-N 247.298 1.340 0 40 BDAB C[C@@]12CC[C@@H](CC13SCCS3)NC2=O 498051081 LVPPYMUUZHINEV-CBAPKCEASA-N 229.370 1.851 0 40 BDAB CCCCn1c(=O)[nH]c2ccccc2c1=N 9644853 CWPSMIRLPCJQMD-UHFFFAOYSA-N 217.272 1.609 0 40 BDAB CN1C(=O)N[C@@H](c2ccccc2)C2=C1COC2=O 12416656 SNLNGQSRHJCDOH-NSHDSACASA-N 244.250 1.194 0 40 BDAB CCNc1ncnc2c1ncn2C[C@H]1CCCO1 2298047633 SCWDANKTEIGJHI-SECBINFHSA-N 247.302 1.437 0 40 BDAB CCOc1c(NCc2ccc(F)cc2)c(=O)c1=O 102514500 SDDZNRFJJJOOSN-UHFFFAOYSA-N 249.241 1.433 0 40 BDAB CC(=O)NCCOc1ccc(N)c2cccnc12 216758119 QCCOSRNAJKTNHL-UHFFFAOYSA-N 245.282 1.332 0 40 BDAB COCCNC(=O)c1ccc(C(F)(F)F)nc1 40047114 HGUPHKHADLTFJE-UHFFFAOYSA-N 248.204 1.477 0 40 BDAB c1coc(CNCc2nnc3ccccn23)c1 20185340 KARFMVORWYFXEX-UHFFFAOYSA-N 228.255 1.612 0 40 BDAB Cn1ncc2c(NCc3nccs3)ncnc21 40444453 PRNGOZQUQGTQTG-UHFFFAOYSA-N 246.299 1.432 0 40 BDAB O=C(O)c1[nH]nc(O)c1-c1ccccc1 31775869 XFJKNSKUUNJAIV-UHFFFAOYSA-N 204.185 1.481 0 40 BDAB Cc1nn(-c2ccccc2)c(O)c1C1=NCCN1 101274054 STUICYGNGSTOGJ-UHFFFAOYSA-N 242.282 1.236 0 40 BDAB CNCCc1nc2ccccc2n1CCOC 52125570 RMHPJWMKIYHRAN-UHFFFAOYSA-N 233.315 1.445 0 40 BDAB Cc1ccccc1NC(=O)[C@H]1COCCO1 32643272 HCIMGKZVEJQPSY-LLVKDONJSA-N 221.256 1.349 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCC2(CC1)OCCO2 32765412 DWJIUUBLGMBVEW-VHSXEESVSA-N 225.288 1.008 0 40 BDAB NCc1ccc(NC(=O)CCN2CCCC2)cc1 22153725 JBZPFERPWYOINL-UHFFFAOYSA-N 247.342 1.570 0 40 BDAB in-vitro O=C(Cn1ccc2ccccc21)NCCCO 84598657 CLDZHKZJLKPBCW-UHFFFAOYSA-N 232.283 1.140 0 40 BDAB CCC(=O)Nc1nnc([C@H]2CCCO2)s1 149453 LIFQRMISPGDXRP-ZCFIWIBFSA-N 227.289 1.738 0 40 BDAB CCCOC(=O)[C@H](O)c1ccc(C)cc1 1711269 KUMFIUNBUPWSEM-LLVKDONJSA-N 208.257 1.982 0 40 BDAB CCCC[C@@]1(C(C)C)C(=O)NC(=O)N(C)C1=O 1715231 CVOWXMXOIWCFMQ-GFCCVEGCSA-N 240.303 1.527 0 40 BDAB N#CN1CC[C@H]2CC3(CC[C@H]2C1)OCCO3 1762046 VRGCPBRJHREASN-QWRGUYRKSA-N 222.288 1.333 0 40 BDAB CC(C)OCCN[C@H](C)Cn1cccn1 42269757 VBFWMDMITPLPCA-LLVKDONJSA-N 211.309 1.286 0 40 BDAB COc1cc(CN)c(-n2cccc2)cc1OC 4343440 XNZWFFITRIWJRO-UHFFFAOYSA-N 232.283 1.953 0 40 BDAB O=C(/C=C\c1ccccc1)NCCc1c[nH]cn1 4880325 HCENGXRZXKAJLN-SREVYHEPSA-N 241.294 1.782 0 40 BDAB CC(C)N1C(=S)S[C@@H]2CS(=O)(=O)C=C21 1236441 CJMDGTJHBINVHO-SSDOTTSWSA-N 249.382 1.367 0 40 BDAB Cc1ccc(NC(=O)CN2CCCC2)c(N)c1 8703610 BGKICLVXCZMOKD-UHFFFAOYSA-N 233.315 1.612 0 40 BDAB COc1ccc(C(=O)O)cc1Cn1nccc1C 34925067 JYHXQNVXCUZDKP-UHFFFAOYSA-N 246.266 1.947 0 40 BDAB COC(=O)[C@@H](NC(=O)c1ccoc1C)C(C)C 35164653 OOPNJWPKXAMXIN-JTQLQIEISA-N 239.271 1.515 0 40 BDAB CCN1C(=O)N[C@](C)(c2ccccc2)C1=O 1661100 WGTKNTZVGGEEEE-GFCCVEGCSA-N 218.256 1.474 0 40 BDAB O=C(O)c1nnc2ccc(Cl)cc2n1 26466486 SELKYRANAUTZBH-UHFFFAOYSA-N 209.592 1.376 0 40 BDAB C[C@H]1CCCCN1C(=O)COCC(F)(F)F 44939554 AMJBIRBASUSANS-QMMMGPOBSA-N 239.237 1.966 0 40 BDAB COc1ccc(CNC(=S)NC(C)C)cn1 10752118 GKGBMFJOKRHYAY-UHFFFAOYSA-N 239.344 1.463 0 40 BDAB COc1ccc(CNCc2c(C)n[nH]c2C)cn1 36864761 MMHCDLPESDZXHG-UHFFFAOYSA-N 246.314 1.720 0 40 BDAB Cc1cc(N2CCC(C(=O)O)CC2)ncn1 11768602 QXVGENVRMDGGGO-UHFFFAOYSA-N 221.260 1.086 0 40 BDAB CCn1ncc(Cn2nc(C)c(N)c2C)c1C 2537809 LDNPIQWEOFZKAB-UHFFFAOYSA-N 233.319 1.655 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccccc1C(=O)N(C)C 46277160 XWMJOGBSWDIWKU-GXSJLCMTSA-N 246.310 1.983 0 40 BDAB Cc1ccccc1OCc1nnc(S)[nH]1 3415957 OLIFRVJDHJLJOJ-UHFFFAOYSA-N 221.285 1.981 0 40 BDAB in-vitro O=C(O)C[C@H]1CCCCN1C(=O)c1ccccn1 38026335 NLFVABFXKYRZJE-SNVBAGLBSA-N 248.282 1.551 0 40 BDAB C[C@@H]1N(CC(N)=O)c2ccccc2C1(C)C 3999682 NCMIVRDOIIUJHC-VIFPVBQESA-N 218.300 1.658 0 40 BDAB biogenic Nc1cc(Br)c2c(c1)OCCO2 4123352 VHVQCIURYULVBU-UHFFFAOYSA-N 230.061 1.803 0 40 BDAB C[C@@H]1C[C@H](c2ccccc2)n2nc(N)nc2N1 4124818 NKPJJUGJQHSCAB-PSASIEDQSA-N 229.287 1.654 0 40 BDAB CC(C)COC[C@H](C)NC(=O)[C@H]1C[C@@H]1C 84686640 QJIQZZBRNNMTMX-DCAQKATOSA-N 213.321 1.820 0 40 BDAB COc1cccc([C@@H]2CNC[C@H]2C(=O)O)c1 4241699 DPBJZZNRRNSKIH-WDEREUQCSA-N 221.256 1.083 0 40 BDAB O=c1ccc2cnn(-c3ccccc3)c2o1 5477675 KMDOPJAWPOHPCP-UHFFFAOYSA-N 212.208 1.979 0 40 BDAB O=C(O)Cn1c(=O)oc2ccc(Cl)cc21 5451375 HAUYIEZNIDPDKP-UHFFFAOYSA-N 227.603 1.333 0 40 BDAB CCOC(=O)C(=O)Nc1cc(C)ccc1OC 4713278 WLUCEUFIVXLYOK-UHFFFAOYSA-N 237.255 1.505 0 40 BDAB CCCCCNC(=O)CCn1ccnc1 5827590 VXKMQRSUBQHFHX-UHFFFAOYSA-N 209.293 1.580 0 40 BDAB CC(C)(C)CC(=O)NCc1nnc2n1CCC2 42648714 JFULQKOWLFIAOU-UHFFFAOYSA-N 236.319 1.277 0 40 BDAB C[C@H]1CNCCN1Cc1ccc(F)cc1 41217539 QXXINOPRGCUQLX-JTQLQIEISA-N 208.280 1.619 0 40 BDAB Cc1cc(C[C@@H](C)N[C@H](C)c2cnn(C)c2)[nH]n1 90529437 HCVCJFSESCPAAG-MWLCHTKSSA-N 247.346 1.733 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2CN 307556285 JHTGGGSRFHKQPK-IVZWLZJFSA-N 226.320 1.591 0 40 BDAB COc1ccc([C@@H]2C[C@@H]2NC(=N)N)cc1 69350412 STARNZPMKZMYER-UWVGGRQHSA-N 205.261 1.034 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2CCN)n[nH]1 70378919 XMXXTLOGAGJGDO-JTQLQIEISA-N 236.319 1.062 0 40 BDAB O=C(O)C1(c2ccc3nc[nH]c3c2)CC1 82592154 HVCJDJBLQHCTFY-UHFFFAOYSA-N 202.213 1.679 0 40 BDAB Cc1nc(CN[C@H](CO)c2ccccc2)no1 97081935 UJOHLTLUKSTVAW-LLVKDONJSA-N 233.271 1.201 0 40 BDAB CCCn1cc(CNc2nc(C)no2)cn1 97045264 XQPCJAGTYUMZOD-UHFFFAOYSA-N 221.264 1.597 0 40 BDAB CCOc1ccc(C(=O)NCC2CC2)cc1N 20155646 YSKQQJVYQIBVPA-UHFFFAOYSA-N 234.299 1.807 0 40 BDAB CCc1ncnc(NC[C@H]2CCC[C@@H]2O)c1F 89280122 MEQYGDURGWSXPQ-SCZZXKLOSA-N 239.294 1.751 0 40 BDAB CC(C)Cn1nc2c(c1O)C[C@@H](C)CN2 110751801 VQJOBKPJRXZOGU-MRVPVSSYSA-N 209.293 1.849 0 40 BDAB CCn1ccc(CNCc2cnn(C)c2C)n1 20349822 TXHMMIMICQAWFE-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB CN1CC[C@@]2(CNC[C@@H]2c2ccccc2)C1=O 306137732 RENKFNPEZKRPGY-OCCSQVGLSA-N 230.311 1.222 0 40 BDAB Cn1ncc2cnc(Br)cc21 307393463 BRWZBLXJYPICSW-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB CC[C@@](C)(N)c1nnnn1-c1ccccc1C 35511675 GHZAIWAVTQPSEE-GFCCVEGCSA-N 231.303 1.555 0 40 BDAB CCc1nnc(SCc2cccnc2)n1N 121428084 ZRYRSEYFIIOZAD-UHFFFAOYSA-N 235.316 1.242 0 40 BDAB COc1ccc(OC)c(C(=O)COC(C)=O)c1 61575422 DKBXYLVESQYHMB-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB COC(=O)C[C@H]1CC[C@]2(C)OC(=O)C[C@@]12C 217635016 ZJUDFWZZVCJZJC-ZHAHWJHGSA-N 226.272 1.671 0 40 BDAB CC(=O)N1CCN(C(=O)c2cccc(C)c2)CC1 36136036 LUHIMKSPJUAHCE-UHFFFAOYSA-N 246.310 1.299 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1ccc(Cl)nc1 79421678 HRHJKHHYQRQXNN-JTQLQIEISA-N 241.722 1.335 0 40 BDAB c1csc(-c2ccnc3nncn23)c1 32096592 AJLLTNVWROTGTI-UHFFFAOYSA-N 202.242 1.853 0 40 BDAB CCNC(=O)c1ccc(N2CCCC2)c(N)c1 213287055 MEJNNBSLDZBFRD-UHFFFAOYSA-N 233.315 1.619 0 40 BDAB Cc1cc(Br)cc(CO)c1O 35325225 JYYZDOXKWKNIRO-UHFFFAOYSA-N 217.062 1.955 0 40 BDAB C[C@H](O)c1ccc(I)nc1 72225928 NXEQWQRSVVFUIM-YFKPBYRVSA-N 249.051 1.740 0 40 BDAB CN(C)c1cccc(C(=O)Nc2cnoc2)c1 75170832 RDCZZPHVYBWOAL-UHFFFAOYSA-N 231.255 1.993 0 40 BDAB COCC(=O)N1c2ccccc2C[C@@H]1C 32904728 BOSPEKFGQCSIPH-VIFPVBQESA-N 205.257 1.611 0 40 BDAB CCOC(=O)[C@H]1CCN[C@H]1c1ccccc1 82110835 PXFPDTOVEBHWER-RYUDHWBXSA-N 219.284 1.900 0 40 BDAB CC[C@H](C(=O)O)N(C)C(=O)c1ccccn1 44611487 LRVPHCFDRGCZQH-SECBINFHSA-N 222.244 1.017 0 40 BDAB CC[C@H](C)NC(=S)Nc1nccc(C)n1 225173961 JQFMPORAZGLAOJ-ZETCQYMHSA-N 224.333 1.870 0 40 BDAB CCN(CC)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@H]12 228922402 SOVOSNDXVSNNND-MWLCHTKSSA-N 237.347 1.619 0 40 BDAB CNC(=O)CCc1ccc(OC)c(C)c1 225323937 MYJYILZKRSKVOV-UHFFFAOYSA-N 207.273 1.682 0 40 BDAB C[Si](C)(C)c1nnn(-c2ccccc2)c1C=O 195812611 SEFMYIXWTBGYFH-UHFFFAOYSA-N 245.358 1.625 0 40 BDAB O=C(NC[C@@H]1CO1)c1c(F)cccc1Cl 95096880 YQVHBMIYJDOCHW-ZCFIWIBFSA-N 229.638 1.608 0 40 BDAB CC[C@](Cl)([C@@H](O)C1CC1)S(C)(=O)=O 96520657 CEWIGDZHZZRHLK-JGVFFNPUSA-N 226.725 1.147 0 40 BDAB CCOc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1 145013344 VSPSLGHKWOMPGK-QWRGUYRKSA-N 230.267 1.555 0 40 BDAB CN(C)C[C@]12COC[C@H]1CN(C1CCCC1)C2 96217470 NIKSBNPOQHBXIL-OCCSQVGLSA-N 238.375 1.439 0 40 BDAB CC(C)(CO)c1nc2ccccc2[nH]c1=O 238125978 FTXZUHQSNGBRDC-UHFFFAOYSA-N 218.256 1.193 0 40 BDAB CCN(CCN(C)C)Cc1c(C)noc1C 98211877 YNAPUSQOVRIAIB-UHFFFAOYSA-N 225.336 1.675 0 40 BDAB O=C(O)c1cn2c(Br)ccc2cn1 95643269 CNULAWGZSOSLHA-UHFFFAOYSA-N 241.044 1.795 0 40 BDAB O=C(O)c1cc(F)nc(C(F)(F)F)c1 95762030 NDURNUDTAZLSJA-UHFFFAOYSA-N 209.098 1.938 0 40 BDAB CN1C[C@H](C(=O)N(C)C)[C@H](c2ccc(N)cc2)C1 242548502 LOROOKGTJUHXJH-STQMWFEESA-N 247.342 1.002 0 40 BDAB CCN(CC)C[C@@H]1CN(C)Cc2ccnn21 248080031 AHBWNXAWONMLCO-LBPRGKRZSA-N 222.336 1.211 0 40 BDAB CN1CC2(C[C@@H](Oc3ccccn3)CCO2)C1 247722695 BUZNFEWKPGTWLT-NSHDSACASA-N 234.299 1.324 0 40 BDAB CCCn1cc(NCc2ccn(C)n2)c(C)n1 256050568 FNXGYVBMSNKXJL-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB Cc1ccc(Oc2cc(C)nc3ncnn23)cn1 63859435 HRXMJIUJPPFPHY-UHFFFAOYSA-N 241.254 1.928 0 40 BDAB CC[C@@H](C)NCc1nnc2ccccn12 20185607 LWVXVEDFAOTXEX-SECBINFHSA-N 204.277 1.617 0 40 BDAB CC(=O)N1CC2(CCNCC2)c2ccccc21 66054744 AHMJZSNVEHBJFX-UHFFFAOYSA-N 230.311 1.674 0 40 BDAB Cc1cc(C(=O)N[C@H](C)CCC(=O)O)c(C)o1 70309744 OISCZUIJPRKKPM-SSDOTTSWSA-N 239.271 1.880 0 40 BDAB N[C@@H]1CC[C@@H](c2ccccc2)C[C@@H]1CO 71788727 LUMAPUYZQIKJQG-JHJVBQTASA-N 205.301 1.890 0 40 BDAB COc1cc(N[C@H]2CCCNC2)cc(OC)c1 43324017 QPKNZKVCHDORJB-JTQLQIEISA-N 236.315 1.868 0 40 BDAB in-vitro CC/C=C(\C)C(=O)NCCN1CCCCC1 46855946 HVDIVLFYCBPKFU-KPKJPENVSA-N 224.348 1.945 0 40 BDAB CC(C)C[C@H](CO)NCc1ccccn1 40774699 YERPADWNIIHTPF-GFCCVEGCSA-N 208.305 1.578 0 40 BDAB C/C(=C\C(=O)O)C(=O)NCCc1ccccc1 13115345 HRLXQLWVFWCBDU-MDZDMXLPSA-N 233.267 1.376 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(F)c(F)c1 19515210 BBQXXTOCYJPXDI-QMMMGPOBSA-N 201.172 1.439 0 40 BDAB O=C1NCCn2cc3c(c21)CCCCC3 1857782678 PPUZULGHUONZLS-UHFFFAOYSA-N 204.273 1.500 0 40 BDAB O[C@H](COc1ccc(F)cc1)Cn1ccnc1 5594849 XJBQPMNOTVLORR-NSHDSACASA-N 236.246 1.462 0 40 BDAB O=C(NCCOc1ccccc1)NCC1CC1 32909464 PVEFQPWIUVJIQA-UHFFFAOYSA-N 234.299 1.775 0 40 BDAB O=C1CC[C@@H](C(=O)NC2CCCCCC2)N1 68518404 ZAZMMMPXQLPBIX-JTQLQIEISA-N 224.304 1.104 0 40 BDAB CC(C)(O)C(=O)N1CCC[C@@H]1c1ccccn1 72382051 OYTKZXBILGGNDO-LLVKDONJSA-N 234.299 1.516 0 40 BDAB COCCNC(=O)N[C@@H](C)Cc1ccco1 38677269 JZSYQTYCYCOTMR-VIFPVBQESA-N 226.276 1.156 0 40 BDAB CN(C)c1ccc(NC(=O)[C@@H]2CCCO2)cn1 20371781 NTLITBCKWBPBRM-JTQLQIEISA-N 235.287 1.265 0 40 BDAB O=C(N[C@@H]1CCOc2ccccc21)c1cc[nH]n1 40544332 PMLWBOXKAUFKSI-SNVBAGLBSA-N 243.266 1.663 0 40 BDAB O[C@@]1(C(F)(F)F)CC(c2cccs2)=NN1 185450 AHLFKLUTEMOYPU-SSDOTTSWSA-N 236.218 1.696 0 40 BDAB CN1CCN(Cc2nc3ccccc3[nH]2)CC1 22364432 LGHMVCCFTBCFAE-UHFFFAOYSA-N 230.315 1.310 0 40 BDAB CCn1cc(S(=O)(=O)NC2CCCC2)cn1 2803416 FGMBTNVRNCZXRL-UHFFFAOYSA-N 243.332 1.124 0 40 BDAB CCN(CC)C(=O)c1ccc[n+](CC)c1 286916 PWMJGYYCEVYLKV-UHFFFAOYSA-N 207.297 1.476 0 40 BDAB O=C(O)[C@@H]1COCO[C@@H]1c1ccccc1 1563584 QGAFNKUBBZILNP-NXEZZACHSA-N 208.213 1.433 0 40 BDAB CC1(CC(=O)O)O[C@@H]2CCCCC[C@H]2O1 1709104 BKWIJAJZAZNLHX-RKDXNWHRSA-N 214.261 1.925 0 40 BDAB in-vitro O=C(CSc1ccccn1)N1CCOCC1 969249 GMPILRQLAOAGSU-UHFFFAOYSA-N 238.312 1.033 0 40 BDAB CCOC(=O)C(=O)c1ccc2c(c1)CCC(=O)N2 42898666 KKJIIVHZDVMXLQ-UHFFFAOYSA-N 247.250 1.317 0 40 BDAB CCOC(=O)Cc1cc(=O)n(C)c2ccccc12 4991475 WIYRSCZSIYKHOK-UHFFFAOYSA-N 245.278 1.644 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccc(F)cc1 8699273 REBCUOWHHZXWGJ-QWRGUYRKSA-N 223.247 1.302 0 40 BDAB C[C@H]1CN=C(NCc2ccncc2)S1 3228734 CRDIPTGKMXNOKB-QMMMGPOBSA-N 207.302 1.663 0 40 BDAB in-vitro Cc1csc(NC(=O)Cn2nccc2C)n1 28576187 BVKQOAIZGXWDAD-UHFFFAOYSA-N 236.300 1.595 0 40 BDAB O=C1O[C@@H]2[C@H]3Cc4ccccc4N2[C@H]1C3 104273528 LZNXMMFFNVTYSO-INTQDDNPSA-N 201.225 1.321 0 40 BDAB Cc1nccc(CNC(=N)NCC(C)C)n1 52042691 KSIDDCHAEXEOGC-UHFFFAOYSA-N 221.308 1.055 0 40 BDAB CCC[C@H](C(=O)NCC(=O)OC)c1ccccc1 48236170 AEYOFFGAUULUSA-LBPRGKRZSA-N 249.310 1.860 0 40 BDAB COC[C@@H](C)NC(=O)c1c(F)cccc1F 58268215 ASOACEKHGAQYQU-SSDOTTSWSA-N 229.226 1.730 0 40 BDAB Cc1cc(NC(=O)NCc2ccoc2)no1 44948677 ZASNNVQQLXHHCV-UHFFFAOYSA-N 221.216 1.898 0 40 BDAB COC(=O)[C@H]1CN[C@H](c2ccccc2)C1 102732821 FANZXFOPODODBE-MNOVXSKESA-N 205.257 1.510 0 40 BDAB COC(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C 100748236 ZEGAXTLRYKZARX-VXGBXAGGSA-N 210.273 1.945 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(F)cc(F)c1 28210854 ADLPDTPVXQZWAP-SSDOTTSWSA-N 229.226 1.730 0 40 BDAB Nc1ccc(N2CCCS2(=O)=O)c(Cl)c1 11847683 ZTIQKZZBVIWJBL-UHFFFAOYSA-N 246.719 1.462 0 40 BDAB O=C(O)/C=C/c1cc2ccc(F)cc2[nH]c1=O 11981684 KTEBLVIZFHGPQO-DUXPYHPUSA-N 233.198 1.765 0 40 BDAB CC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1 12911190 HBTSLNGOUSYJGP-GFCCVEGCSA-N 234.299 1.342 0 40 BDAB O=C1CC/[N+](=C\c2cccc(C(F)(F)F)c2)N1 5248903 HTDZIXKNRMUYNU-FRKPEAEDSA-O 243.208 1.572 0 40 BDAB COc1ccc(C(=O)NCCN(C)C)cc1F 14121425 ZQWRCRSVDQJMTR-UHFFFAOYSA-N 240.278 1.126 0 40 BDAB CCCCN1C(=O)N[C@@H](CC(C)C)C1=O 5428806 GQLMSNPCBSEFQY-VIFPVBQESA-N 212.293 1.753 0 40 BDAB Nc1nc(Cl)nc(N2CCCCC2)n1 4675195 KGKXZXBFMYYZIV-UHFFFAOYSA-N 213.672 1.098 0 40 BDAB C[C@@H](Sc1nc2ccccc2o1)C(N)=O 5628786 ZVMAFKZEQDKSBP-ZCFIWIBFSA-N 222.269 1.794 0 40 BDAB NCCc1nncn1-c1cccc2ccccc12 67540023 WQGFCKDZPAKJCJ-UHFFFAOYSA-N 238.294 1.922 0 40 BDAB CCCCNC(=S)NCCCn1ccnc1 7239065 BFVKQJGXDBWMFD-UHFFFAOYSA-N 240.376 1.537 0 40 BDAB Cc1cc2c(cc1F)C(=O)N[C@@H](c1ncc[nH]1)N2 96429907 DITRSUNWTCZDLM-NSHDSACASA-N 246.245 1.711 0 40 BDAB C[C@@H]1C[C@H]1c1ccc(CN(C)CC(N)=O)o1 16433619 WIYPYWHOBHNHDU-PSASIEDQSA-N 222.288 1.320 0 40 BDAB CCOc1ccc2cc(C(=O)NCCO)[nH]c2c1 97464353 GRSSMLHQWZRKBX-UHFFFAOYSA-N 248.282 1.289 0 40 BDAB CCOc1ccc(-c2nnc(O)o2)cc1 70030612 YOZJIMADCPABFU-UHFFFAOYSA-N 206.201 1.841 0 40 BDAB in-vitro O=C(O)c1cnc(Br)cc1F 71864263 BUNHEJGCSBSFEE-UHFFFAOYSA-N 219.997 1.681 0 40 BDAB Cc1cc(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)on1 70173039 JPZAPTUPEPHPFP-NXEZZACHSA-N 237.303 1.182 0 40 BDAB CSCCC(=O)N1C[C@@H](C)OC[C@@H]1C 69441386 PWLRKKHCQUYNRK-DTWKUNHWSA-N 217.334 1.375 0 40 BDAB COc1ccc(N)c(C(=O)O)c1Br 69509307 DKJTWDXLXDBNLM-UHFFFAOYSA-N 246.060 1.738 0 40 BDAB CCCC(=O)N1CCC[C@H](C(=O)N(C)OC)C1 71968266 YDVHHSKIVOBTLP-JTQLQIEISA-N 242.319 1.045 0 40 BDAB NC(=O)C[C@H]1CCCCN1Cc1ccsc1 92589301 PSJCKPRJSOJJKJ-LLVKDONJSA-N 238.356 1.978 0 40 BDAB CN(Cc1ccccc1)[C@H](C(=O)O)C1CC1 84093023 SMOVGWLRWGJFBJ-LBPRGKRZSA-N 219.284 1.982 0 40 BDAB Cc1ccc(OC2(C(=O)O)CCNCC2)cc1 72233411 NENCVZXGXMGNTG-UHFFFAOYSA-N 235.283 1.581 0 40 BDAB COc1cc(N[C@@H](C)[C@@H]2CCCO2)ncn1 85484948 HBRXRLAAIMLAAT-IUCAKERBSA-N 223.276 1.465 0 40 BDAB CCC1(CC)[C@@H](N[C@@H](C)CO)C[C@H]1OC 95987965 LKRFGQWJECYRMS-GARJFASQSA-N 215.337 1.551 0 40 BDAB C=CCN(CC(=O)O)C(=O)C[C@H]1C=CCC1 86138089 KJDZTMCGZVLRMM-JTQLQIEISA-N 223.272 1.442 0 40 BDAB CC1(C)CCCN1CCCN1CCOCC1 75713181 JXLFVQANPKDFCH-UHFFFAOYSA-N 226.364 1.583 0 40 BDAB OCCNCCNCc1cccc2ccccc12 23469471 QMTFLSJRQQJKGK-UHFFFAOYSA-N 244.338 1.511 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCO1 32865146 COGJHDFCJZQHNU-NSHDSACASA-N 248.326 1.614 0 40 BDAB CCOc1cc(N)ccc1NS(C)(=O)=O 73638482 DZRUIQYYKPVYOK-UHFFFAOYSA-N 230.289 1.039 0 40 BDAB C[C@H]1C[C@@H](N)c2ccccc2S1(=O)=O 35752101 ZGKBUKWATUFQGG-IONNQARKSA-N 211.286 1.252 0 40 BDAB NC(=O)c1cc(F)ccc1OC(F)(F)F 71867287 AGJYLMHSKTYRDN-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB c1nc2nc3c(c(NC4CC4)n2n1)CCC3 35314176 IEAKOSPBESCBEG-UHFFFAOYSA-N 215.260 1.187 0 40 BDAB Cc1ccc(C(F)(F)F)cc1C[C@@H](N)C(=O)O 38529698 UQIIXNIENIPXSV-SECBINFHSA-N 247.216 1.968 0 40 BDAB Cn1cc(-c2ccc3[nH]nc(N)c3c2)cn1 75629571 NNGNBYQRGJBMJM-UHFFFAOYSA-N 213.244 1.546 0 40 BDAB COc1ccccc1C(=O)N1CCC(C)(O)CC1 79106985 KFLGPYDSHZAQBA-UHFFFAOYSA-N 249.310 1.682 0 40 BDAB CC(C)(C)OC(=O)NCCCC[C@H](O)C(=O)O 34345121 NKQWPQYVVKUEPV-QMMMGPOBSA-N 247.291 1.127 0 40 BDAB Cn1c2c(c3ccccc31)C[C@@H](N)CC2 71477463 FJDFWUJDUCWCIL-VIFPVBQESA-N 200.285 1.994 0 40 BDAB Cc1ccc(Cl)cc1C[C@H](N)C(=O)O 76160883 XOJPGEIIQISZFF-VIFPVBQESA-N 213.664 1.603 0 40 BDAB CCONC(=O)c1cc(-c2ccc(F)cc2)[nH]n1 36393802 VZWWQLCBNQPCPX-UHFFFAOYSA-N 249.245 1.897 0 40 BDAB CC/C=C(\C)C(=O)N1CCC[C@H]([C@@H](C)N)C1 216614188 HYDQSJYUQCVBSG-IUEHSCGASA-N 224.348 1.929 0 40 BDAB COCCN1CC[C@@H](c2ccnc(C)n2)C1 72381564 SXCZHZHWVFXRCT-LLVKDONJSA-N 221.304 1.221 0 40 BDAB O=C(O)Cn1cc(-c2ccccc2F)cn1 49817611 OFFONTPSUIARSH-UHFFFAOYSA-N 220.203 1.774 0 40 BDAB CCC(=O)N1C(=O)CN(C)C(=O)c2ccccc21 40385845 HBCIUNNWSQCNIA-UHFFFAOYSA-N 246.266 1.042 0 40 BDAB NC(=O)Cn1cc(-c2ccc(F)cc2)cn1 85473103 OOVBAFXHCLBYKD-UHFFFAOYSA-N 219.219 1.175 0 40 BDAB SC1=NNC(c2cccc(Cl)c2)=NN1 49474195 VGYYOSQBJGBVIH-UHFFFAOYSA-N 226.692 1.395 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@H]2N)c(OC)c1 82331247 TUJBJQKETRTNLU-VXGBXAGGSA-N 236.315 1.060 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 225505554 JKPPLSZNFJJAHB-DJLDLDEBSA-N 210.273 1.943 0 40 BDAB CN1CC[C@H](c2nc3ccccc3[nH]2)C1 49169053 XUKNBMXUAXNTQT-VIFPVBQESA-N 201.273 1.982 0 40 BDAB biogenic,in-vitro CS[C@@H](C)CNC(=O)N1CCOC[C@H]1C 89941359 DMNLTVYVABYTJE-BDAKNGLRSA-N 232.349 1.168 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@H](C1)C(C)(C)[C@H]2O 85385580 OUJMBGMVGVPNDF-SBMIAAHKSA-N 211.305 1.262 0 40 BDAB CCNC(=O)c1ccc2c(c1)nc(C)n2C 225893510 XFRZADUDDNVMMT-UHFFFAOYSA-N 217.272 1.631 0 40 BDAB Fc1cncc(I)n1 91252237 SKOUDHWFEXZTQM-UHFFFAOYSA-N 223.976 1.220 0 40 BDAB COCC[C@@H](C)SCc1nnc(C)n1C 96490359 MJIMOFOSLNJZPB-MRVPVSSYSA-N 229.349 1.782 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1cccc(C)c1 96519435 ILCBFONICFAEKP-ZYHUDNBSSA-N 242.340 1.852 0 40 BDAB Cn1cc(N)c(OC2C[C@H]3C=CC=C[C@@H]3C2)n1 95836663 MUIRKOZMEFJYRD-NXEZZACHSA-N 231.299 1.902 0 40 BDAB c1ccc(CN2CCO[C@H]3CNCC[C@H]32)cc1 96082156 OLWKHFKTUXKTFC-KGLIPLIRSA-N 232.327 1.249 0 40 BDAB CCOC(=O)Cn1nc([C@H]2CC[C@@H]2C)cc1O 575424246 XPSWXMZOQNKLTK-IUCAKERBSA-N 238.287 1.665 0 40 BDAB Brc1cnc([C@@H]2CCCN2)nc1 70947356 VRWNNUCLJLQNND-ZETCQYMHSA-N 228.093 1.664 0 40 BDAB CC1(C)OC[C@H](COc2ccnc(N)c2)O1 71788759 OXYIHRSZXWMHPH-VIFPVBQESA-N 224.260 1.194 0 40 BDAB Cc1nc(CN2CCC[C@@H](O)C2)cs1 47915925 DNSABIYNYHMPDK-SNVBAGLBSA-N 212.318 1.408 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CC[C@@H](CN)C2)c1 53145048 XMOCDNAROYLOLO-ZDUSSCGKSA-N 246.354 1.653 0 40 BDAB CC[C@@](NC(C)=O)(C(=O)O)c1ccccc1 59138772 OMIBQLAHWCNOAZ-LBPRGKRZSA-N 221.256 1.513 0 40 BDAB OC[C@@H]1CCCN1CCOc1ccccc1 41237711 PGNJPRLGKRKCII-LBPRGKRZSA-N 221.300 1.522 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2CCN[C@H]2C1 88247652 CDKWRBFWNNEVMU-OLZOCXBDSA-N 246.310 1.617 0 40 BDAB Nc1nccnc1C(F)(F)C(F)(F)F 91252203 KHXIWEKFCMYPIF-UHFFFAOYSA-N 213.109 1.713 0 40 BDAB c1cnc(NCCCN[C@H]2CCSC2)nc1 95423649 KSKLNRLSFSGRLE-JTQLQIEISA-N 238.360 1.374 0 40 BDAB NCc1nc(C(F)(F)F)n2c1CCCC2 212393467 OYLFJBRUQNAJJS-UHFFFAOYSA-N 219.210 1.697 0 40 BDAB in-vitro Cc1cc(C)n(C2CCCC2)c(=O)c1C(N)=O 526059802 JAKKCZXFUYRSOJ-UHFFFAOYSA-N 234.299 1.679 0 40 BDAB Cc1occc1C(=O)N(CCC(=O)O)C1CC1 35477509 CDNFSAQVGLTCSO-UHFFFAOYSA-N 237.255 1.667 0 40 BDAB O=C1c2ncccc2C(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 5759239 FUMXYMLONDPFTF-OEIWMXHLSA-N 225.247 1.899 0 40 BDAB CC[C@@H](C)NC(=O)Cn1nnc2ccccc21 5109948 VJEFIOZWQWJIBB-SECBINFHSA-N 232.287 1.346 0 40 BDAB COCCCNC(=O)Cc1ccccc1 5511679 KXVGPRUXJAJOJJ-UHFFFAOYSA-N 207.273 1.382 0 40 BDAB CCCCNC(=O)NCc1ccccc1N 5584937 GJUIGXYUCOAFNG-UHFFFAOYSA-N 221.304 1.868 0 40 BDAB Cc1ccnc(NC(=S)NCc2ccco2)n1 13786275 KYJDNJOCBDOLPQ-UHFFFAOYSA-N 248.311 1.865 0 40 BDAB CNCC1(O)CCN(Cc2ccccc2)CC1 19669819 QXXZHEYBDRVIDH-UHFFFAOYSA-N 234.343 1.233 0 40 BDAB Nc1ccc2c(c1)N(C(=O)[C@H]1CCCO1)CC2 19874715 HSSFCCNSULFNKH-GFCCVEGCSA-N 232.283 1.337 0 40 BDAB O=S(=O)(CF)c1nc2ccccc2s1 207425427 ZSXOGFRTHQNYEI-UHFFFAOYSA-N 231.273 1.997 0 40 BDAB Cc1cc(C)cc(CN2C[C@H]3C[C@]3(N)C2)c1 106933847 AXMRCBHFAITPLG-KGLIPLIRSA-N 216.328 1.836 0 40 BDAB CCOC(=O)CN(C)Cc1cnc(C)s1 52101318 DFHLMNXENDELBA-UHFFFAOYSA-N 228.317 1.446 0 40 BDAB O[C@H]1CC[C@H]1Nc1ncnc2cc(F)ccc12 585297793 KLAAOPHNRYHKNU-KOLCDFICSA-N 233.246 1.704 0 40 BDAB CC(C)Cn1c(C2CCC2)nn(C)c1=O 585651395 PIGDXMWBAFMZEO-UHFFFAOYSA-N 209.293 1.505 0 40 BDAB CN1CCC[C@H](COc2ncccc2F)C1 585655074 YONZQIOCOQMVFM-JTQLQIEISA-N 224.279 1.941 0 40 BDAB CC(C)(C)C(=O)NCCNc1cnccn1 40087277 PMXSSQVCOCFBKH-UHFFFAOYSA-N 222.292 1.051 0 40 BDAB CCOc1ncccc1C(=O)N(C)OC 40161776 SVBZDTDOGLYVNL-UHFFFAOYSA-N 210.233 1.114 0 40 BDAB CC(C)c1noc([C@H](C)N2CCC[C@H](O)C2)n1 40496431 ACFLHGCGUWVCNI-UWVGGRQHSA-N 239.319 1.711 0 40 BDAB CC[C@@H](C)C(=O)Nc1ccc(-n2cncn2)nc1 40497004 IQTSLCUXISEOLI-SECBINFHSA-N 245.286 1.647 0 40 BDAB CCN1CCC(NC(=O)Cc2ccccc2)CC1 20608753 NXQWJOQVXXKFON-UHFFFAOYSA-N 246.354 1.830 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)c2ccc(=O)[nH]n2)o1 21033506 ZQYBPRWKBYZXRH-MRVPVSSYSA-N 247.254 1.162 0 40 BDAB CC(C)[C@H](C)NC(=O)c1ccc[nH]c1=O 21872622 XZRAKSHXQSRDPU-QMMMGPOBSA-N 208.261 1.149 0 40 BDAB Cc1ccc(NC(=O)Cn2cncn2)cc1C 41779700 JSVGVMPDOGNLLR-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB O=C(NO[C@@H]1CCCCO1)c1cscn1 78487937 HZFZEGYBFDFRNQ-MRVPVSSYSA-N 228.273 1.331 0 40 BDAB CC[C@@H](Oc1ccc(C=O)cc1)C(=O)OC 61997509 JHFSMQLWBHYXQP-LLVKDONJSA-N 222.240 1.830 0 40 BDAB CN(C)C1=CC(=S)N[C@@H]2CCCC[C@@H]12 6371909 ZPACZLNBULURFU-RKDXNWHRSA-N 210.346 1.921 0 40 BDAB Cc1n[nH]c(=O)nc1Nc1ccc2cn[nH]c2c1 7996482 MMISYIZCSAQGAO-UHFFFAOYSA-N 242.242 1.093 0 40 BDAB O=C(O)Cc1cc(O)ccc1Br 84511682 WCBUBZGDTNZFLD-UHFFFAOYSA-N 231.045 1.782 0 40 BDAB COc1ccc(NC(=O)c2ccc(=O)[nH]c2)cn1 12534758 ZCOOMVVBSUFOIA-UHFFFAOYSA-N 245.238 1.031 0 40 BDAB N[C@H](C(=O)NCc1ccco1)c1ccccc1 34717588 SAEIUCCJXSRABA-LBPRGKRZSA-N 230.267 1.596 0 40 BDAB CC(C)CCN1N[C@@](C)(C2CC2)NC1=S 9189225 QRIXBVMHWOHFLH-NSHDSACASA-N 227.377 1.853 0 40 BDAB O=C(O)c1ccnc(OC2CC=CC2)c1 95919616 IVQBEBHEVRONPV-UHFFFAOYSA-N 205.213 1.877 0 40 BDAB O=C(CC(F)(F)F)NCc1ccccn1 44596478 PRRVDKQHFVSDES-UHFFFAOYSA-N 218.178 1.650 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1 95961810 VRDAPWUWOORNQN-NWDGAFQWSA-N 247.294 1.978 0 40 BDAB CC(C)(C)c1nc(CN2CCSCC2)no1 44950559 COXDMRBBASQKNF-UHFFFAOYSA-N 241.360 1.916 0 40 BDAB CCOC(=O)C1[C@@H]2CN(Cc3ccccc3)C[C@@H]12 100217956 YUKFHBYDDJRSIY-CHWSQXEVSA-N 245.322 1.928 0 40 BDAB CCOC(=O)C1=C(O)C(=O)N[C@H]1c1ccccc1 104237198 HXMLALCCPLEDOL-JTQLQIEISA-N 247.250 1.233 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N1CCSCC1 58370956 RZPUEUJYLGPTMS-UHFFFAOYSA-N 239.344 1.226 0 40 BDAB CC(C)[C@@H](NCC(N)=O)c1cccs1 29189693 ZJFAZVDXZOVMBO-SNVBAGLBSA-N 212.318 1.520 0 40 BDAB N[C@H](Cc1cc(F)c(F)cc1F)C(=O)O 2528421 SWJFYJHCOWRRLR-MRVPVSSYSA-N 219.162 1.058 0 40 BDAB CCOCCCNC(=O)c1ccn(CC)n1 27971189 JULSBIBTZFHCOM-UHFFFAOYSA-N 225.292 1.059 0 40 BDAB O=C(O)Cc1csc(NC(=O)C2CC2)n1 11919907 KJGBIOSXIXCOGE-UHFFFAOYSA-N 226.257 1.119 0 40 BDAB in-vitro COCCOc1ccc2nc(N)sc2c1 20133684 WXNYZVXNKFBVDS-UHFFFAOYSA-N 224.285 1.904 0 40 BDAB Cn1nc(C(=O)NC2CCCCCC2)ccc1=O 3453920 FBSSRUFEUUFRKQ-UHFFFAOYSA-N 249.314 1.233 0 40 BDAB O=C(c1ccco1)N(C[C@H]1CCOC1)C1CC1 46936609 UBYKFAOOACPQQV-SNVBAGLBSA-N 235.283 1.921 0 40 BDAB CC1(C)CC(C(=O)O)CC(C)(C)N1O 19419026 GVQKWFQBWZOJHV-UHFFFAOYSA-N 201.266 1.729 0 40 BDAB COc1ccccc1C(=O)N1CCC[C@@H](O)C1 12914150 MINVKFDWZOIBOX-SNVBAGLBSA-N 235.283 1.292 0 40 BDAB CC(C)CCCC[C@H](O)[C@@H]1C[C@H](CO)OC1=O 13461756 VPZJYBYUQWBRKZ-WOPDTQHZSA-N 244.331 1.488 0 40 BDAB CN(CC(=O)N1CCOCC1)C1CCCCC1 66215879 AXTBIXGNTVNPRA-UHFFFAOYSA-N 240.347 1.110 0 40 BDAB CSc1ncc(CNC(C)(C)CO)cn1 62717200 PBODDKNVSPYYIW-UHFFFAOYSA-N 227.333 1.059 0 40 BDAB Cc1cc(C)nc(N2N=C3CCC[C@@H]3C2=O)n1 65166529 HDBSOLRSYGENQM-VIFPVBQESA-N 230.271 1.596 0 40 BDAB CC(C)[C@H](C)N(C(=O)[C@H]1C[C@@H]1C(=O)O)C1CC1 97017652 YDDICTCWMBQXHC-LSJOCFKGSA-N 239.315 1.743 0 40 BDAB Cc1cccc(NC(=O)NC(C)(C)CO)n1 97109205 QTZKTPMVOLYBGY-UHFFFAOYSA-N 223.276 1.282 0 40 BDAB CNC(=O)CSCCOc1cccc(C)c1 72537838 WSERDEXWJOEYJD-UHFFFAOYSA-N 239.340 1.853 0 40 BDAB CCOC(=O)N1Cc2nc(N)nc(Cl)c2C1 95628396 JBAHBQSAVOXVPF-UHFFFAOYSA-N 242.666 1.184 0 40 BDAB in-vitro O=C(c1cn[nH]c1)N1CCC(C(F)(F)F)CC1 88436496 MUVDCMNDZYPPDB-UHFFFAOYSA-N 247.220 1.824 0 40 BDAB Cc1cc(NC(=O)N(C)CCN(C)C)ccn1 95981930 BWNVUINVHILLIZ-UHFFFAOYSA-N 236.319 1.415 0 40 BDAB CCOC(=O)c1cccc2[nH]c(N)nc12 75947215 NFAQZLYBYSMEPE-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB CCn1ccc(C(=O)N2CCC[C@@H](C)C2)n1 28576383 JRFBELDPYBTLRM-SNVBAGLBSA-N 221.304 1.775 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccccc1F 67173317 PHKQMBKXMIDZOI-VHSXEESVSA-N 223.247 1.302 0 40 BDAB CC(C)(C)CCN1C(=O)N[C@]2(CCOC2)C1=O 187189048 YGFUFJBDNMKYPY-LBPRGKRZSA-N 240.303 1.134 0 40 BDAB Cc1c(F)cccc1-n1cc(CO)nn1 52221113 JOHGJQOYOZIUOH-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB Cc1nc(C(C)C)ncc1C(=O)NC1CC1 35503393 KGYOZDDXWHGVHF-UHFFFAOYSA-N 219.288 1.801 0 40 BDAB CC[C@@H](O)CNCc1ccc(OC)c(OC)c1 37688813 AKYDKECWXHAHNL-LLVKDONJSA-N 239.315 1.564 0 40 BDAB CC1CCN(Cc2nnnn2C2CC2)CC1 44070049 SKEKAEWLMINAMC-UHFFFAOYSA-N 221.308 1.240 0 40 BDAB CCOC(=O)CC(=O)c1ccc(N(C)C)cc1 39233699 BFVBUQAAXRNQIY-UHFFFAOYSA-N 235.283 1.889 0 40 BDAB NCC(=O)NC12CC3CC(CC(C3)C1)C2 33496173 BAGVEXJQTGNSES-UHFFFAOYSA-N 208.305 1.030 0 40 BDAB O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1 36162835 WSAIHEPRWSNKNL-SNVBAGLBSA-N 233.267 1.598 0 40 BDAB O=C(O)c1cnc(NC2CCCCC2)[nH]c1=O 217674792 HTMNKJGCGGIUKZ-UHFFFAOYSA-N 237.259 1.213 0 40 BDAB NC[C@H]1C[C@]12CCOc1ccc(F)cc12 218683376 XXSNIODYNIZWCE-PRHODGIISA-N 207.248 1.825 0 40 BDAB CN(CCO)Cc1cnc(Cl)s1 79421958 SDTPKDSZGXZDGI-UHFFFAOYSA-N 206.698 1.221 0 40 BDAB CN(C)C(=O)c1conc1[C@H]1CCCCN1 72208437 ORNJOZOENJMWKP-SECBINFHSA-N 223.276 1.191 0 40 BDAB CCN(CCO)Cc1ccccc1OC 49754574 IEGOKZRNCVZZPA-UHFFFAOYSA-N 209.289 1.509 0 40 BDAB COc1cc(OC)nc(N2C[C@H]3CCC[C@H]3C2)n1 287936240 RFMHCUKPLUJTPM-AOOOYVTPSA-N 249.314 1.730 0 40 BDAB Clc1nc(Cl)c2c(n1)CCOC2 84123158 CRTMMAOQBFOYJK-UHFFFAOYSA-N 205.044 1.856 0 40 BDAB CCOC(=O)c1c(O)c(=O)[nH]c2c(C)cccc12 198666793 RMPQIJARYNBGCS-UHFFFAOYSA-N 247.250 1.719 0 40 BDAB COCCOc1nn(C)c2cc(CN)ccc12 225772775 UYVMSKZLGQSORQ-UHFFFAOYSA-N 235.287 1.057 0 40 BDAB O=C([C@H]1CCCO1)N1C[C@H]2CC=CC[C@H]2C1 89598119 IYSNEWNFTNJBSP-GRYCIOLGSA-N 221.300 1.590 0 40 BDAB COC(=O)c1cc(C(=O)OC)cc([C@H](C)N)c1 228974653 AETFCPJJGSTTHP-ZETCQYMHSA-N 237.255 1.280 0 40 BDAB CCOC(=O)[C@@](C)(O)C1CCCCC1 86165521 JPVOAFGJWIKZOM-NSHDSACASA-N 200.278 1.881 0 40 BDAB NCC1(Cc2ccccn2)CCOCC1 85652921 UTWPPGRZOANATB-UHFFFAOYSA-N 206.289 1.380 0 40 BDAB CC(=O)c1ccc([C@@H]2CNC(=O)C2)c(C)c1 199776354 KWDMQACBXKRHMB-NSHDSACASA-N 217.268 1.801 0 40 BDAB Cc1cnn2cc(Br)cnc12 82372936 KNRRVDSIDHUKPT-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB O=c1c2c(cnn1CC(F)(F)F)NCCC2 95098007 UPJPVYMZVLOSIK-UHFFFAOYSA-N 233.193 1.164 0 40 BDAB Cc1c(Br)cnc2[nH]c(=O)[nH]c12 238512178 DHIZZMFOQOXHSS-UHFFFAOYSA-N 228.049 1.322 0 40 BDAB NCCC1(O)CCN(Cc2ccccc2)CC1 98180077 LAXOSLOZUNLMBZ-UHFFFAOYSA-N 234.343 1.362 0 40 BDAB CC(C)=C[C@@H]1[C@H](C(=O)N2CC[C@H](O)C2)C1(C)C 98016409 PJEMFWVXBCGZIY-QJPTWQEYSA-N 237.343 1.818 0 40 BDAB N[C@@H]1CCN(c2cc(-c3ccncc3)[nH]n2)C1 96517194 IBDJIPYNQFNQRS-SNVBAGLBSA-N 229.287 1.009 0 40 BDAB CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1=O 96028339 MQSOTBQHRIMHGP-MRVPVSSYSA-N 228.292 1.132 0 40 BDAB c1cncc(N[C@@H]2CO[C@@]3(CCCNC3)C2)c1 96222821 UABSRGDCVKHCIB-STQMWFEESA-N 233.315 1.405 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)COC2 96051241 CERIMDWNALZQGP-ZJUUUORDSA-N 209.289 1.281 0 40 BDAB COc1ccc(/C=C\C(N)=O)c(OC)c1OC 98032894 KTIDDVXJAKFIJN-ALCCZGGFSA-N 237.255 1.211 0 40 BDAB CCN(CCO)[C@@H]1CCCC[C@H]1N(C)C 248057057 OYDNNWKIHWGQAS-VXGBXAGGSA-N 214.353 1.173 0 40 BDAB OC[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@@H]12 252532916 FLLKXDODFITCKO-XSPKLOCKSA-N 224.222 1.972 0 40 BDAB Cc1nsc(C(=O)NCCC(C)C)n1 96098453 WFQHMYBFPBOCDU-UHFFFAOYSA-N 213.306 1.622 0 40 BDAB Cc1ncsc1CN1[C@H]2CC[C@H]1CC(O)C2 128100569 GZVFONQYLFNKQI-UWVGGRQHSA-N 238.356 1.939 0 40 BDAB CCOc1ccc(C(=O)N2CCN(C)CC2)cc1 5465394 GBDXZTXCPQMGBW-UHFFFAOYSA-N 248.326 1.473 0 40 BDAB CS(=O)(=O)Cc1coc(-c2cccs2)n1 58611432 ADCIPESPXMTSFZ-UHFFFAOYSA-N 243.309 1.948 0 40 BDAB COC(=O)c1ccc(OC)c2[nH]ccc12 89204716 VFDQIHFLPLWQDV-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB C[C@H](N)c1nc2ccccc2n1CCO 19734317 ILORXCMLTCNLQF-QMMMGPOBSA-N 205.261 1.048 0 40 BDAB CCOC(=O)Cc1c(C)[nH]c(C=O)c1C 149149203 JYNONQZDUVJUFK-UHFFFAOYSA-N 209.245 1.550 0 40 BDAB COc1ccc([C@H](O)CN(C)C)cc1OC 5958035 YAIPYAQVBZPSSC-SNVBAGLBSA-N 225.288 1.299 0 40 BDAB biogenic O=C(O)/C=C\c1ccc2c(c1)OCCO2 16764646 KPDOZWMLNDDCDJ-RQOWECAXSA-N 206.197 1.556 0 40 BDAB COc1ccccc1CN1CCC(=O)CC1 19519690 LHQSKCWOHDSSLH-UHFFFAOYSA-N 219.284 1.860 0 40 BDAB COc1cccc([C@@H](CN)N(C)C)c1OC 19796352 ZUYLYQJNEQUPMI-SNVBAGLBSA-N 224.304 1.265 0 40 BDAB CC(C)n1c(=O)oc(=O)c2ccccc21 5234842 XWMZOTFLUVOHGM-UHFFFAOYSA-N 205.213 1.536 0 40 BDAB in-vitro CN(C)C(=O)[C@@H]1CCCN1Cc1ccccc1 32851144 UVOJHBQPQYICBE-ZDUSSCGKSA-N 232.327 1.739 0 40 BDAB C[C@@H]1c2cccn2CCN1C(=O)n1ccnc1 32891622 WLFBBTDPWQFBQT-SNVBAGLBSA-N 230.271 1.730 0 40 BDAB COc1cc(NC(=N)N)cc(OC)c1OC 31772064 DXUWATABALHSNY-UHFFFAOYSA-N 225.248 1.018 0 40 BDAB in-vitro C[C@H](CO)NC(=O)Nc1ccc(F)cc1Cl 40525851 MHJMNCQNEVBDBW-ZCFIWIBFSA-N 246.669 1.981 0 40 BDAB O=C(c1ncncc1Cl)N1C[C@H]2CC[C@H]1C2 102021394 YTSDIVHZVXTVCE-YUMQZZPRSA-N 237.690 1.755 0 40 BDAB Cc1nn(C)cc1CNC(=O)c1ccc(F)cc1 370997 KNGBKWWRIIQJDE-UHFFFAOYSA-N 247.273 1.798 0 40 BDAB CCOC(=O)c1c(N)sc(OC(C)=O)c1C 382020 BBRGITVACOBCNM-UHFFFAOYSA-N 243.284 1.741 0 40 BDAB CCc1ccccc1NC(=O)CCn1ccnn1 32908093 IPBUUDQTGINEKC-UHFFFAOYSA-N 244.298 1.869 0 40 BDAB Cc1ccc([C@H]2CC(C(=O)O)=NO2)cc1 12398972 VMLYHAMUXCKCLJ-SNVBAGLBSA-N 205.213 1.897 0 40 BDAB in-vitro Cn1ncc(Cl)c1C(=O)Nc1ccncc1 483507 KHJCYWJOPRBBFQ-UHFFFAOYSA-N 236.662 1.721 0 40 BDAB Cc1ncc(C(=O)O)n1Cc1ccccc1 1734308 YPWJRWYFJZODPI-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1 42434386 DIHFYIVFYSVBQD-GFCCVEGCSA-N 234.299 1.984 0 40 BDAB Cc1ccc2oc(C(N)=O)cc(=O)c2c1 3608870 HUTBNLHYNZCMAW-UHFFFAOYSA-N 203.197 1.200 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCNC[C@@H]2C)c1 54369933 QXRGIYCQUBHRGM-LBPRGKRZSA-N 232.327 1.737 0 40 BDAB Cc1c(C(=O)O)c(=N)oc2ccccc12 4513149 CEWMKUFUFQQLHS-UHFFFAOYSA-N 203.197 1.919 0 40 BDAB O=c1c(=O)c2ccc3c4c(ccc1c42)CC3 1605026 MYYPBOYMYOLWAI-UHFFFAOYSA-N 208.216 1.688 0 40 BDAB COC[C@H](O)CN[C@@H]1c2ccccc2C[C@@H]1C 108115505 LLJQEETWRSFNIQ-SUHUHFCYSA-N 235.327 1.517 0 40 BDAB CC[C@](C)(N)c1nnnn1-c1ccccc1C 35511674 GHZAIWAVTQPSEE-LBPRGKRZSA-N 231.303 1.555 0 40 BDAB c1ccc(-c2nnc3n2CCNC3)cc1 26894628 LQGPOIKERKOIAR-UHFFFAOYSA-N 200.245 1.048 0 40 BDAB O=C(NCc1cc[nH]c(=O)c1)NCC1CCCC1 58229820 PATDKNUBRMOKCS-UHFFFAOYSA-N 249.314 1.364 0 40 BDAB Cc1noc(C)c1[C@@H]1CCCN1CCN 22763033 XLOVCVALEQYLTK-JTQLQIEISA-N 209.293 1.387 0 40 BDAB Cc1cc(C(=O)NCc2ccncc2)nn1C 28576002 MQCNSAYUHZGEHX-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB CCOC(=O)C1=[N+]([O-])OC2=C(O)CCC[C@@H]21 102945001 AQWYBGVONYNHMP-ZCFIWIBFSA-N 227.216 1.016 0 40 BDAB CCN(CC)CC(=O)Nc1cc(C)nn1C 29598219 UVWVEGNLRPQBPW-UHFFFAOYSA-N 224.308 1.009 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)CCc1ccccc1 11890829 YQFFDJLZZJRSFG-GFCCVEGCSA-N 247.294 1.695 0 40 BDAB CCC[C@@H](C)C(=O)/N=c1/sccn1C 60389041 UGEYXHHPABGQCN-IRXCETGXSA-N 212.318 1.950 0 40 BDAB CCOCCNC(=S)NC1CCCCC1 135792190 AUKQKIGXEUIJQT-UHFFFAOYSA-N 230.377 1.820 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)CC1CCCC1 38137960 AJPGZEFXRGTWFG-QMMMGPOBSA-N 213.277 1.546 0 40 BDAB COc1ccc([C@H](N)C(=O)O)c(Cl)c1 3676880 GVHKGEAFGVTYPN-QMMMGPOBSA-N 215.636 1.433 0 40 BDAB COc1cc2c(cc1OC)[C@@H](C(=O)O)CC2 3623229 SRMCSVPXTIJOBW-QMMMGPOBSA-N 222.240 1.818 0 40 BDAB CN[C@@H]1CCN(c2ccccc2Cl)C1=O 49648539 ACQBHEWEEYOHKA-SECBINFHSA-N 224.691 1.665 0 40 BDAB in-vitro C[C@H]1C[C@@H](C)CN(CCN2CCOC2=O)C1 65592222 LLJNLYFHJBOECO-PHIMTYICSA-N 226.320 1.417 0 40 BDAB c1ccc2c(c1)CNCC21CCOCC1 19789209 MFUZCZGCPZPDQE-UHFFFAOYSA-N 203.285 1.838 0 40 BDAB O=C(Cc1ccccc1)N1CCC(O)CC1 19780654 VUGHKZKJOXICON-UHFFFAOYSA-N 219.284 1.212 0 40 BDAB COc1nc2ccccc2n2cnnc12 5586725 JNYNOIBQUWVHTC-UHFFFAOYSA-N 200.201 1.286 0 40 BDAB CCc1c(CN(C)C)nn(-c2ccccn2)c1N 26512267 OIIIDNGIDYDZQS-UHFFFAOYSA-N 245.330 1.474 0 40 BDAB Cc1cc(N)nc(SCc2cc(C)on2)n1 7372397 FAOJATPECYMFOR-UHFFFAOYSA-N 236.300 1.956 0 40 BDAB CCCn1cc(CNc2ccon2)cn1 97379565 SLHOGZIKKGNNTR-UHFFFAOYSA-N 206.249 1.893 0 40 BDAB CCO[C@@H]1C[C@@H](NC(=O)C2CC2)C12CCC2 89985641 VMEWCOIDIPCMFV-GHMZBOCLSA-N 223.316 1.860 0 40 BDAB Cc1ccnc(NN)c1I 115596114 QNHMNHJRMGAHHV-UHFFFAOYSA-N 249.055 1.280 0 40 BDAB Cc1nc2ccc(NC(=O)C3CNC3)cc2s1 72344623 LRTOUVGOGHAXSP-UHFFFAOYSA-N 247.323 1.763 0 40 BDAB Cc1c(CN)nnn1-c1ccc(F)cc1 20391091 PBGCMRLKKMZCCD-UHFFFAOYSA-N 206.224 1.174 0 40 BDAB Cc1cnc(N2CCNC[C@H]2C)nc1Cl 72203384 WARAGHFHVBJBJC-MRVPVSSYSA-N 226.711 1.237 0 40 BDAB CO[C@@H]1CCN(c2nc(C3CC3)ns2)C1 426892600 YWXTZPZQVYNRMU-MRVPVSSYSA-N 225.317 1.641 0 40 BDAB CC(C)[C@H](N)c1nc2ccccc2n1CCO 37900705 SFWGKDRDTHHZGC-LBPRGKRZSA-N 233.315 1.684 0 40 BDAB O=CN1CCCC[C@H]1c1ccc(=O)[nH]c1 72212280 ZLZFIWLAAKIXFM-JTQLQIEISA-N 206.245 1.058 0 40 BDAB CCCCCC(C(=O)OC)C(=O)OC 39236498 QWDKIPDCCCVFSX-UHFFFAOYSA-N 202.250 1.529 0 40 BDAB CC(C)(CO)n1c(N)nc2ccccc21 75947447 MCADYXYXZGYRLW-UHFFFAOYSA-N 205.261 1.346 0 40 BDAB CS(=O)(=O)[C@@H](C(N)=S)C1CCCCC1 217760225 UROZWKJGSVBZFQ-MRVPVSSYSA-N 235.374 1.266 0 40 BDAB C[C@@H](O)CNCc1cnc(-c2ccccc2)nc1 35287268 XYMHSKOMOPLKLB-LLVKDONJSA-N 243.310 1.614 0 40 BDAB CCN(CC)Cc1ncc(C(=O)O)cn1 214973433 VFJJAJWSGXLXLL-UHFFFAOYSA-N 209.249 1.017 0 40 BDAB N[C@H]1CCCN(C(=O)c2cccnc2Cl)C1 79438682 RBECGOTVFUMNHI-QMMMGPOBSA-N 239.706 1.298 0 40 BDAB COC(=O)[C@@H]1Cc2[nH]c3ccc(N)cc3c2C1 217912127 WZTNWPABDRQDRX-ZETCQYMHSA-N 230.267 1.638 0 40 BDAB O=C(O)CNCc1ccc(Br)nc1 79430907 KSAKSXWYHWLCOV-UHFFFAOYSA-N 245.076 1.018 0 40 BDAB Clc1cc(O[C@@H]2CCCNC2)ncn1 40434312 ZYWITCSINHCQFB-SSDOTTSWSA-N 213.668 1.261 0 40 BDAB COc1ccc(CC(=N)N)cc1Br 49596338 NWTLPUIAFGVOBT-UHFFFAOYSA-N 243.104 1.936 0 40 BDAB CN(C)C(=O)CN(C1CCCC1)C1CC1 69780241 OLNONOLUKLXKTR-UHFFFAOYSA-N 210.321 1.482 0 40 BDAB COc1ccc(C[C@H]2CNCCO2)cc1OC 84049984 KEFUKKBDWNJHSF-NSHDSACASA-N 237.299 1.235 0 40 BDAB NCC(=O)NCc1cccc(Br)c1 42419086 QBIJYMCFNCHRIN-UHFFFAOYSA-N 243.104 1.024 0 40 BDAB CC(C)CNC(=S)Nc1ncccn1 225175881 GBYAMGBCDUZTSJ-UHFFFAOYSA-N 210.306 1.419 0 40 BDAB O=C(O)/C=C/NC(=O)NCc1ccccc1 222694210 YHAKWUHODWLTOL-VOTSOKGWSA-N 220.228 1.084 0 40 BDAB Nc1c(Br)nc2ccccn12 82372938 SKCXRAOPIWNBQC-UHFFFAOYSA-N 212.050 1.679 0 40 BDAB CC[C@@H]1CN(C(=O)[C@@H](C)SC)CCO1 40525053 IYINEDMBQUYYJQ-RKDXNWHRSA-N 217.334 1.375 0 40 BDAB O=C(O)C[C@H]1CCN1Cc1ccccc1 83328379 CFVPGRZBDAYEOX-LLVKDONJSA-N 205.257 1.736 0 40 BDAB CC[C@](Cl)(C(C)=O)S(=O)(=O)CC 96518454 IWGCNHUROUKHEF-SSDOTTSWSA-N 212.698 1.355 0 40 BDAB CCOC(=O)[C@H](CC)n1ncnc1Cl 238851169 FQGUJUPJIVCJKO-LURJTMIESA-N 217.656 1.446 0 40 BDAB Oc1nc(Cl)nc2c1cnn2CC1CC1 96511398 CJWNSFHGEJQBAU-UHFFFAOYSA-N 224.651 1.595 0 40 BDAB CC[C@@H]([C@H](N)C(C)(C)C)S(=O)(=O)CC 96524986 LTGLMVZZOWMPKI-IUCAKERBSA-N 221.366 1.573 0 40 BDAB CC(C)n1ccc(CNCc2ccn(C)n2)n1 96811856 AIYMYWHPYQGVKD-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB Cc1cc(N2C[C@@H]3CCC[C@H]3C2)n2ncnc2n1 96462070 CERLHYWVQAZFJK-QWRGUYRKSA-N 243.314 1.669 0 40 BDAB CC(=O)N1C[C@@H]2CNC[C@H]2c2ccccc21 96251750 BFZXDYOVNCPLPS-CMPLNLGQSA-N 216.284 1.356 0 40 BDAB N[C@]1(C(=O)O)CC[C@@H]1Cc1ccccc1 242548265 LGMCJQMBKUJNMU-ZYHUDNBSSA-N 205.257 1.421 0 40 BDAB CO[C@H]1c2cc(O)ccc2O[C@H]2OCC[C@H]21 257271692 MZKDKRZMTLOBST-XXILOJSOSA-N 222.240 1.835 0 40 BDAB CNC(=O)[C@@H]1[C@H](C(F)(F)F)[C@H]2CC[C@H]1O2 442645883 GRBKASXCHXZATQ-MVIOUDGNSA-N 223.194 1.088 0 40 BDAB C[C@@H]1CCCCN1Cc1nn(C)cc1C(=O)O 575441500 SDFIFUWYBTZKIJ-SECBINFHSA-N 237.303 1.493 0 40 BDAB COCC1CCN(C(=O)[C@@H]2CCCCN2)CC1 70084419 ZYTHELZEKWFGOC-LBPRGKRZSA-N 240.347 1.014 0 40 BDAB C[C@@H]([C@@H](C)NCc1nccn1C)n1cccn1 69368365 TVZWBTLZDIATPC-MNOVXSKESA-N 233.319 1.356 0 40 BDAB Cc1ccc(OCCN(C)[C@H]2CCOC2=O)cc1 69454840 BDOIBQVWZWYPCC-ZDUSSCGKSA-N 249.310 1.621 0 40 BDAB CC(C)c1cnc(CSC[C@H](O)CO)o1 89893515 HCESARNYJVIYIT-MRVPVSSYSA-N 231.317 1.384 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)CC(C)C 96480259 UYYADWLQCNRLKF-NSHDSACASA-N 215.293 1.792 0 40 BDAB Cc1noc(-c2ccn3c(C)nnc3c2)n1 1888879052 GWDAYANKUOCSRE-UHFFFAOYSA-N 215.216 1.396 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]2C[C@@H]21 108383004 URGIRQGDXRVYST-VGMNWLOBSA-N 213.277 1.377 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@]12CCNC2 257936523 BRHOFHYRZALSMU-CABZTGNLSA-N 244.310 1.697 0 40 BDAB O=C(NCCCO)c1cc(F)ccc1F 28211027 GVOAANWXAXURCW-UHFFFAOYSA-N 215.199 1.077 0 40 BDAB COC(=O)[C@H]1CCN1C(=O)OCc1ccccc1 34345642 RGQHTQYPMOOTCY-LLVKDONJSA-N 249.266 1.571 0 40 BDAB CN1C(=O)[C@@H](C(=O)O)[C@@H]2C[C@H]1Oc1ccccc12 5003742 HBESDSVSEHUBNQ-IEBDPFPHSA-N 247.250 1.052 0 40 BDAB C/C(=C/C(=O)O)C(=O)Nc1ccc(F)cc1 11566359 ODJOKQNQHBHMOV-SREVYHEPSA-N 223.203 1.795 0 40 BDAB CCOC(=O)c1cnn(-c2ccncc2)c1N 11851254 PIILFFOTESCNQQ-UHFFFAOYSA-N 232.243 1.026 0 40 BDAB O=S1(=O)CC2=C(C1)[C@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21 12417327 KQONMLFOCFSNEW-AATLWQCWSA-N 220.293 1.329 0 40 BDAB CC(=O)N1CC(c2nc(C)cc(Cl)n2)C1 205675772 GPPICEGGCGBMCW-UHFFFAOYSA-N 225.679 1.384 0 40 BDAB CCOC(=O)C(F)(F)[C@H](O)c1cccnc1 22058881 QGXNEWUXMADUTQ-MRVPVSSYSA-N 231.198 1.313 0 40 BDAB in-vitro Cc1cc(C)c(NC(=O)Cn2cncn2)c(C)c1 32978755 QJYUUWDRPRWUBL-UHFFFAOYSA-N 244.298 1.842 0 40 BDAB CCCCC(=O)N1CC(Oc2cccnc2)C1 238954875 XSYPWPHQKXYLAE-UHFFFAOYSA-N 234.299 1.861 0 40 BDAB COC(=O)c1cccc(C(=O)COC(C)=O)c1 575362556 XSINBPJFWGMDGJ-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB COC(=O)/C=C/C(=O)Nc1ccc(OC)cc1 386691 NRCQUXPOQORZQS-BQYQJAHWSA-N 235.239 1.363 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1 20029890 BETQNQWJNZOQKR-SSDOTTSWSA-N 233.720 1.950 0 40 BDAB Cc1ccccc1CC(=O)N1CC[C@H](CN)C1 50246132 IZWUTCFBFDPKJV-GFCCVEGCSA-N 232.327 1.345 0 40 BDAB Cn1nc(-c2ccccc2F)cc1C(=O)O 40457385 LGODEEAGGPJBIR-UHFFFAOYSA-N 220.203 1.924 0 40 BDAB CC[C@H]1CCCCN1C(=O)Cn1ccnc1 40477629 HBHWJGUSGSCJOI-NSHDSACASA-N 221.304 1.674 0 40 BDAB COc1ccccc1CC1(O)CCNCC1 20439043 LDZJHQYHCGZDHV-UHFFFAOYSA-N 221.300 1.352 0 40 BDAB O=C(C[C@@H]1C=CCC1)N[C@@H]1CCCCNC1=O 40521575 IQIZMFVUJNYJRT-GHMZBOCLSA-N 236.315 1.128 0 40 BDAB C[C@H]1Cn2c(nc3ccccc3c2=O)S1 34829 NOFIPOCUDNMRNF-ZETCQYMHSA-N 218.281 1.891 0 40 BDAB CC(C)(O)CN1CCC[C@@H](N2CCCC2)C1 77315656 APMQSUBOXUGEQT-GFCCVEGCSA-N 226.364 1.318 0 40 BDAB C[C@H](O)COC(=O)NCc1ccccc1 1651984 KYBYNFMLLRKFHT-VIFPVBQESA-N 209.245 1.294 0 40 BDAB C[C@@]1(c2ccc(Cl)cc2)OC[C@H](CO)O1 1641507 IPYOCBWUDXJNGI-WDEREUQCSA-N 228.675 1.920 0 40 BDAB COC(=O)C[C@]12CCC[C@@](C)(CC(=O)N1)C2 1703812 AKLOOJWMGKNZMM-RYUDHWBXSA-N 225.288 1.389 0 40 BDAB CCC[C@@H](O)[C@@](O)(C(=O)O)c1ccccc1 1717756 UJUFLKUJOFUMNC-ZYHUDNBSSA-N 224.256 1.120 0 40 BDAB C=COC(=O)N[C@@H](C(=O)O)[C@H](C)CC 1720044 JSCRNELFFZZNRI-RNFRBKRXSA-N 201.222 1.355 0 40 BDAB Cc1ccc(C(=O)NC[C@H](C)N2CCCC2)cn1 42508998 JUEBQXQSQLNUPP-LBPRGKRZSA-N 247.342 1.604 0 40 BDAB COC(=O)[C@H](N)Cc1ccc2ccccc2c1 23640484 NJPNWMZBNBROPE-CYBMUJFWSA-N 229.279 1.883 0 40 BDAB O[C@H]1CCN(c2ncnc3ccccc23)C1 61707366 ZGHJOQGXCSBXNY-VIFPVBQESA-N 215.256 1.201 0 40 BDAB O=C(NC1CCNCC1)c1cc(Cl)ccn1 42768412 NJHMDUGHCXKPTI-UHFFFAOYSA-N 239.706 1.217 0 40 BDAB O=C(CCN1CC1)OC[C@@H]1C[C@H]2C=C[C@H]1C2 104076726 YJJWAVDDGORMNZ-SRVKXCTJSA-N 221.300 1.448 0 40 BDAB CCN1CN(Cc2ccco2)CN=C1S 8691609 PQARVYYJAOONOD-UHFFFAOYSA-N 225.317 1.618 0 40 BDAB CCCc1nc2[nH]c(CCC)cc(=O)n2n1 101402944 XYPHCUSODHBGFU-UHFFFAOYSA-N 220.276 1.323 0 40 BDAB O=C(NCC1CC1)c1cc(=O)[nH]c2ccccc12 57536162 PPGDMDDZXCRZOW-UHFFFAOYSA-N 242.278 1.668 0 40 BDAB COC(=O)c1cc2cc3c(cc2nn1)OCO3 12505853 AGWYYZSCUOUNCT-UHFFFAOYSA-N 232.195 1.145 0 40 BDAB CC(C)(C)c1nnc2n1C[C@@H](C(=O)O)CC2 84421818 DVHRRLJRCCTAIO-ZETCQYMHSA-N 223.276 1.223 0 40 BDAB COC[C@H](C)NC(=O)Nc1ccccc1F 10101482 NHDMVNLMCYTRAO-QMMMGPOBSA-N 226.251 1.982 0 40 BDAB Cc1ccc(O)c(C(=O)N2CC[C@@H](C(=O)O)C2)c1 62117434 GGOVMIUPVPNWIM-SECBINFHSA-N 249.266 1.247 0 40 BDAB CCN1CCC(Nc2ccccn2)CC1 37977413 KUHCQRMXCJSLCN-UHFFFAOYSA-N 205.305 1.978 0 40 BDAB CC/C=C(\C)C(=O)N1CCN(CC)CC1 46042461 ZOQIQHZYIQLQJQ-IZZDOVSWSA-N 210.321 1.507 0 40 BDAB C1CCN(CCOC2CCNCC2)CC1 36963146 NYGBPVDKVYYBRE-UHFFFAOYSA-N 212.337 1.241 0 40 BDAB in-vitro O=C(O)c1cnn(Cc2ccc(F)cc2)c1 11920455 AKKPGUPOFLAXRN-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB C[C@H]1CCCN(CCNC(=O)[C@@H]2CCCO2)C1 46863147 OFDHKJCTKNUNHD-RYUDHWBXSA-N 240.347 1.014 0 40 BDAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)NC1=O 3410590 ROSLVZUWIGWQNX-ZDUSSCGKSA-N 230.267 1.230 0 40 BDAB in-vitro COc1ccc(CO[C@H]2CCNC2)cc1 48895439 NWRUVYODKGRQQN-LBPRGKRZSA-N 207.273 1.574 0 40 BDAB in-vitro COc1ccc(S(=O)(=O)CCCCN)cc1 20223516 SWRAQMTVGCJWQW-UHFFFAOYSA-N 243.328 1.208 0 40 BDAB COC(=O)c1ccc(O[C@@H]2CCOC2)cc1 83187516 YFTOZMJJDJFDFD-LLVKDONJSA-N 222.240 1.641 0 40 BDAB in-vitro CCOC(=O)[C@H]1CO[C@H]2Cc3ccccc3[C@H]2N1 306145751 PBURRVDBUPRGNA-FRRDWIJNSA-N 247.294 1.204 0 40 BDAB CN(C1CCCCCC1)S(C)(=O)=O 65576535 UXPPTRFZLSZETL-UHFFFAOYSA-N 205.323 1.601 0 40 BDAB COc1ccccc1CNCCN(C)C 19735352 CLCVRXIVCHZHRI-UHFFFAOYSA-N 208.305 1.346 0 40 BDAB in-vitro CCOC(=O)C1=NN(c2ccccc2C)CC1=O 49474305 FOEPAAWTFQFJMD-UHFFFAOYSA-N 246.266 1.303 0 40 BDAB CCCOC(=O)c1n[nH]c(=O)c2ccccc12 9476919 KWVKQEXTPZPDAR-UHFFFAOYSA-N 232.239 1.490 0 40 BDAB COC(=O)CSc1sccc1N 67801425 CPUDUZURJCQCKB-UHFFFAOYSA-N 203.288 1.595 0 40 BDAB CCCNC(=O)N1CCCC[C@@H]1C1OCCO1 69302157 ZUHOISBAFBPJHK-SNVBAGLBSA-N 242.319 1.333 0 40 BDAB CC(C)(CC(=O)O)NC(=O)CCc1ccccc1 82243703 FMBGBRBMNGOUER-UHFFFAOYSA-N 249.310 1.989 0 40 BDAB COCCN1CCc2ccccc2CC1 71909401 ATHWCUHWZSEFLA-UHFFFAOYSA-N 205.301 1.734 0 40 BDAB COCC(=O)N[C@H](C)Cc1cccc(OC)c1 71902933 RPOWTJXNJMILEY-SNVBAGLBSA-N 237.299 1.389 0 40 BDAB c1ccc2oc(CNCCn3cccn3)nc2c1 69981378 DHCKADLPJRXYSZ-UHFFFAOYSA-N 242.282 1.814 0 40 BDAB CON(C)C(=O)c1ccc(Cl)cn1 70657639 OAVVPDNRDVPTOK-UHFFFAOYSA-N 200.625 1.368 0 40 BDAB COC(=O)c1cnc(Br)cc1C 72222945 MVKUMSLPYGYPPO-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB in-vitro COc1ccc(N[C@@H](C)CCn2cncn2)cn1 97162468 XRNCYQLGWKFBOR-JTQLQIEISA-N 247.302 1.572 0 40 BDAB CCOCc1nnc(NCc2cccn2C)o1 95992356 VPHHAAUXTRQXER-UHFFFAOYSA-N 236.275 1.557 0 40 BDAB CO[C@H](CNc1nccn2cnnc12)C(C)(C)C 75063192 AFLXBELCAMEMPA-SECBINFHSA-N 249.318 1.597 0 40 BDAB CC(C)[C@@H]1CN(C(=O)[C@H]2CCOC2)CCS1 89802113 KGZURUDMQCHGEA-QWRGUYRKSA-N 243.372 1.623 0 40 BDAB CCCN(CC(N)=O)[C@H]1C[C@@H](OCC)C1(C)C 110614407 JLFQTWKWPAQSQK-WDEREUQCSA-N 242.363 1.387 0 40 BDAB CC(C)=CCCNC(=O)N1CCC[C@H](CO)C1 225628039 VLHFZUAOAFJNIW-LBPRGKRZSA-N 240.347 1.757 0 40 BDAB CN(C)c1ncc(NC(=O)c2ccccn2)cn1 125386480 HSNWFBMPITXHIH-UHFFFAOYSA-N 243.270 1.190 0 40 BDAB COc1ccc([C@@H]2C[C@H]2C(=O)O)cc1OC 31829284 XABOWSSKARQWCY-DTWKUNHWSA-N 222.240 1.892 0 40 BDAB Cc1cc(CN[C@@H](C)c2cnn(C)c2C)no1 180231113 QUAIZYHHKPPGQV-VIFPVBQESA-N 234.303 1.876 0 40 BDAB COC(=O)[C@@H]1CC[C@]2(C1)SCCC[S@@]2=O 217905788 OKWMDXTUNBPVJQ-OWCSCZDJSA-N 248.369 1.541 0 40 BDAB CCc1nnc([C@@H](N)CCSC)o1 72210631 RYAZSLCXSBEQQP-LURJTMIESA-N 201.295 1.385 0 40 BDAB O=C1C[C@@]2(CCNC2)Oc2ccccc21 36140945 RQHOGSOCPPWOJC-GFCCVEGCSA-N 203.241 1.384 0 40 BDAB Nn1cnnc1SCc1cccc(F)c1 33562739 XKIPPWKZFSBAME-UHFFFAOYSA-N 224.264 1.423 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C=CC[C@H](C(=O)O)C1 36040043 WRDLRBISLUXLKZ-DTWKUNHWSA-N 241.287 1.931 0 40 BDAB Cc1cc(Cl)nc(N2CC[C@H](O)C2)n1 72203395 MWARHQSDSCRVOY-ZETCQYMHSA-N 213.668 1.009 0 40 BDAB O=C(O)[C@@H]1CCCn2cc(C3CC3)nc21 74186694 IVNUHHNXZXJLII-MRVPVSSYSA-N 206.245 1.723 0 40 BDAB C[C@H]1COC[C@@H](C)N1C(=O)C1=CCCCO1 73923065 OTQKJWGBOPGXNJ-AOOOYVTPSA-N 225.288 1.317 0 40 BDAB O=C(c1ccc(F)cc1)c1conc1C(=O)O 224967123 ONLZGKNBDVPZBG-UHFFFAOYSA-N 235.170 1.743 0 40 BDAB Nc1cccc(CC(=O)n2cccc2)c1 225397436 LMKURDZHYMIEDQ-UHFFFAOYSA-N 200.241 1.953 0 40 BDAB COc1cc(NC(=O)c2cccnc2)ncn1 77198777 BNSHISGAHAETQN-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB CCNc1cc(Cl)c(C(=O)NC)cc1N 225729126 MJRHBBLJFMLTDD-UHFFFAOYSA-N 227.695 1.714 0 40 BDAB Cc1nc(NC(=O)[C@H](N)C(C)C)sc1C 42573186 VFKRTIYLLFYGGJ-MRVPVSSYSA-N 227.333 1.682 0 40 BDAB CC(C)n1cc(Nc2ncnc3[nH]ncc23)cn1 41121154 VNBGNMMUFMPDJG-UHFFFAOYSA-N 243.274 1.874 0 40 BDAB C[C@@H](N)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 47843716 SQEURGTUFUERHD-NXEZZACHSA-N 228.336 1.981 0 40 BDAB CN(C(=O)c1cc[nH]n1)c1ccc2c(c1)OCO2 96485037 BFYHPSVNFOBONC-UHFFFAOYSA-N 245.238 1.415 0 40 BDAB CC(C)CN1CC[C@@]2(CCN2c2ncccn2)C1 96076128 NAANVEHYGWXDKY-CQSZACIVSA-N 246.358 1.787 0 40 BDAB c1ccn(Cc2noc3c2CNCC3)c1 96084841 QGFOTJFNTAGWCX-UHFFFAOYSA-N 203.245 1.170 0 40 BDAB N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1 96517458 ZFULEVVFEHJNFL-NSHDSACASA-N 229.283 1.341 0 40 BDAB COc1ccnc(O[C@H]2CCCNC2)c1 95483695 ZKDDPJHDPZSNEH-JTQLQIEISA-N 208.261 1.221 0 40 BDAB Cc1cccnc1CN(CC(N)=O)C(C)(C)C 93191342 VWMWSUMKFUKNRV-UHFFFAOYSA-N 235.331 1.476 0 40 BDAB CC(C)(C)[C@@H]1Cc2c(O)nc(N)nc2N1 256051610 JWBYMDLQLPBNFF-LURJTMIESA-N 208.265 1.147 0 40 BDAB Cc1c[nH]c([C@@H]2CCN(Cc3c[nH]cn3)C2)n1 257238757 HMKFLVXJMBSEHP-SNVBAGLBSA-N 231.303 1.431 0 40 BDAB O=C1CC[C@@]2(CCCN(Cc3cc[nH]n3)C2)O1 585282217 BUIDITSKVMHGOR-GFCCVEGCSA-N 235.287 1.081 0 40 BDAB COCc1nc(C(=O)N[C@H](C)C2CC2)cs1 49157491 JDCXNWOYSZXPPH-SSDOTTSWSA-N 240.328 1.818 0 40 BDAB CC(=O)N1CCN(Cc2csc(C)n2)CC1 58874833 ZKGBFQFPAYJGIJ-UHFFFAOYSA-N 239.344 1.116 0 40 BDAB CCc1noc(CN2CCC(C)CC2)n1 40489578 SCRUUXSAQWAYSW-UHFFFAOYSA-N 209.293 1.864 0 40 BDAB CCCCS(=O)(=O)NC[C@@H](O)[C@H](C)CC 96417508 VRIDJOFTIMDJGT-NXEZZACHSA-N 237.365 1.113 0 40 BDAB C[C@H]1CC(=O)N=C(SC(=O)c2cccnc2)N1 16608356 JABYPSPMUGIJBL-ZETCQYMHSA-N 249.295 1.219 0 40 BDAB O=C(O)[C@H]1CN(Cc2ccccc2)CC12COC2 306521850 LBNWLMJCDYCIKJ-GFCCVEGCSA-N 247.294 1.220 0 40 BDAB CCNC(=O)c1cn(C2CCCC2)nc1N 1548919227 KRGQOAHMCYVMLC-UHFFFAOYSA-N 222.292 1.330 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@@]12CCNC2 257935340 BRHOFHYRZALSMU-BXKDBHETSA-N 244.310 1.697 0 40 BDAB Cc1cc(CN2C(=O)CCC2=O)cc(C)n1 13234331 KVBPWKAYGOXUMX-UHFFFAOYSA-N 218.256 1.347 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CCCNC2)c1 19397371 AOWXTJYYHCPPEP-LBPRGKRZSA-N 218.300 1.477 0 40 BDAB O=C(O)/C=C(\Cc1ccccc1)C(=O)O 4536707 PGHYAIXOPQQRJA-VQHVLOKHSA-N 206.197 1.325 0 40 BDAB COc1ccccc1C(=O)C[C@@H](C)C(=O)O 2539843 ZTNVQLFKRWRKII-MRVPVSSYSA-N 222.240 1.989 0 40 BDAB in-vitro c1cnc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)cn1 1889057279 IHDHGMJMISQAET-VXGBXAGGSA-N 244.342 1.397 0 40 BDAB COC(=O)c1nc(N)nc2c(OC)cccc12 260781424 STLVFZRWLQQTEK-UHFFFAOYSA-N 233.227 1.007 0 40 BDAB COC(=O)CCNc1ccc(Cl)nn1 37488107 NHMWLJKWCOZFRU-UHFFFAOYSA-N 215.640 1.105 0 40 BDAB CC(C)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1 2055771583 JWIVOOOTUXUJJA-RYUDHWBXSA-N 232.331 1.253 0 40 BDAB O=C(O)[C@@H]1CCCN(c2ccccc2)C1 82714034 ZAMDWUCKSVKXPZ-SNVBAGLBSA-N 205.257 1.988 0 40 BDAB Cc1c([C@@H](C)NC(=O)c2ccco2)cnn1C 40087265 POSCFYNBETYYAA-MRVPVSSYSA-N 233.271 1.813 0 40 BDAB O=C(c1cnccn1)N1CCOc2ccccc21 30578470 CHOOPUBYLNTFJE-UHFFFAOYSA-N 241.250 1.516 0 40 BDAB Cc1cc(C)nc(N2CCCC[C@@H]2CCO)n1 40432300 WQTJGNIUUWLNFR-GFCCVEGCSA-N 235.331 1.835 0 40 BDAB O=C(C[C@H]1C=CCC1)NCC(=O)N1CCCC1 40489461 PMMPZIPHMPKUFJ-NSHDSACASA-N 236.315 1.081 0 40 BDAB COc1cccc([C@@H](CC(=O)O)NC(C)=O)c1 41278129 MFYSRAMFENHIJW-LLVKDONJSA-N 237.255 1.347 0 40 BDAB NC(=O)[C@@H]1SCCN1c1ccccc1 83013 INURAHOHGXTRFD-JTQLQIEISA-N 208.286 1.051 0 40 BDAB O=C(NCc1ccco1)c1ccncc1 256380 XXQZFXMFVYMHEP-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB COc1nc2ccccc2c(=O)n1OCC(C)C 526219 DYFMYTOWFJTYJD-UHFFFAOYSA-N 248.282 1.490 0 40 BDAB Cn1cc(C2CCN(Cc3cc[nH]n3)CC2)cn1 92809065 BNBAKWCYMQRNCL-UHFFFAOYSA-N 245.330 1.523 0 40 BDAB OC1(CNc2cnc3ccccc3n2)CCC1 78601583 DDEVKRXDJOXORF-UHFFFAOYSA-N 229.283 1.957 0 40 BDAB CCCc1nnc(NC(=O)[C@@H]2CCCO2)s1 815627 BWJKCFXHAWOQFE-ZETCQYMHSA-N 241.316 1.608 0 40 BDAB O=C(O)[C@@H]1COCO[C@H]1c1ccccc1 1563583 QGAFNKUBBZILNP-ZJUUUORDSA-N 208.213 1.433 0 40 BDAB NC(=O)[C@@H]1C(=O)c2cccc3c2[C@@H]1CCCC3 1701384 SVZOMOWNFWLDGE-CABZTGNLSA-N 229.279 1.794 0 40 BDAB CCn1nccc1C(=O)N[C@@H](C)[C@@H]1CCCO1 2781256 HUQDQGRNQQABOY-ONGXEEELSA-N 237.303 1.200 0 40 BDAB COc1ccc(CNC(=O)[C@@H]2C[C@H]2C)cn1 12537101 JBRSVIYPKDXYEU-PSASIEDQSA-N 220.272 1.362 0 40 BDAB Cc1cc(O)n(C(=O)c2ccc(O)cc2)n1 6201191 INMYSFLVDLYGBT-UHFFFAOYSA-N 218.212 1.291 0 40 BDAB C[C@H]1CCCN(C(=O)Nc2nncs2)C1 43130589 AZZCUPLQBDKUNN-ZETCQYMHSA-N 226.305 1.802 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](O)C2 106853069 WKKIHGBRNBOCMB-XHNCKOQMSA-N 213.277 1.519 0 40 BDAB O=C(O)c1ccc(CNc2cccnc2)o1 8702265 BPVZZQKMEGQULW-UHFFFAOYSA-N 218.212 1.985 0 40 BDAB C[C@H](NC(=O)Nc1cn[nH]c1)c1cccnc1 43785910 HKCMSQMLMZMUBN-QMMMGPOBSA-N 231.259 1.687 0 40 BDAB O=C(O)Cc1ccc(NC(=O)c2ccon2)cc1 44585378 HMHHOUOJXFLMSI-UHFFFAOYSA-N 246.222 1.554 0 40 BDAB O=C(C1CC1)N1CC(c2nc3ccccc3[nH]2)C1 56923997 IWPHZUCXEGVAAG-UHFFFAOYSA-N 241.294 1.899 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(Cc1cccnc1)CCO2 107720058 NFJPSYUONQULNL-MGPQQGTHSA-N 248.326 1.460 0 40 BDAB COC(=O)CCC(=O)N1CCC[C@@H](C)C1 48232005 OPGAVTSIWCOTNY-SECBINFHSA-N 213.277 1.198 0 40 BDAB CN1[C@H]2CC[C@@H]1C[C@H](OC(=S)S)C2 103583525 QYJAVDLADAWSAY-JIGDXULJSA-N 217.359 1.843 0 40 BDAB c1ccc2ncc(N3CCNCC3)cc2c1 36405160 JUKFOUZZIYONGL-UHFFFAOYSA-N 213.284 1.644 0 40 BDAB in-vitro O=C1[C@@H]2CCCC[C@@H]1[C@H](N1CCOCC1)CC2 101036852 SNFCONHORNRIMQ-JHJVBQTASA-N 237.343 1.857 0 40 BDAB C[C@@H]1CCCC[C@H]1OCCN1CCOCC1 46037517 WOLFTVOMQSFXSD-CHWSQXEVSA-N 227.348 1.914 0 40 BDAB O=C(O)CCNC(=O)c1ccc(F)c(F)c1 11891719 NZWSUUOSVVLIPD-UHFFFAOYSA-N 229.182 1.169 0 40 BDAB Cc1cc(=O)[nH]c(NCCc2ccc(F)cc2)n1 11991035 ULQBQTAJEKVNOR-UHFFFAOYSA-N 247.273 1.872 0 40 BDAB Cc1cccc(NC(=O)CC(N)=S)c1 2633240 PSCQQPZLJBHYGH-UHFFFAOYSA-N 208.286 1.610 0 40 BDAB in-vitro CCS(=O)(=O)Nc1cccc(N(C)C)c1C 97164243 QDTQPMGWHHYJLZ-UHFFFAOYSA-N 242.344 1.823 0 40 BDAB CCNC(=O)CCc1nc(-c2ccccc2)no1 4384086 JFHXAYNZENLCSW-UHFFFAOYSA-N 245.282 1.805 0 40 BDAB CC(C)CCNC(=O)[C@H]1CC(=O)OC1(C)C 6305795 IPKZXYNYDJFUSG-SECBINFHSA-N 227.304 1.490 0 40 BDAB biogenic Fc1cccc2c1CCN1CCNC[C@H]21 19788475 WKACMCSEGGICSS-GFCCVEGCSA-N 206.264 1.328 0 40 BDAB Cc1cccc(C(=O)O[C@H]2CCOC2=O)c1C 5860540 BXVWBGCIRKTSFS-NSHDSACASA-N 234.251 1.776 0 40 BDAB C[C@H](C(N)=O)N1CC[C@@H]2CCCC[C@@H]2C1 7590511 LPAQALFERBCDIB-OUAUKWLOSA-N 210.321 1.372 0 40 BDAB CO[C@@]1(C)C[C@H](NC(=O)[C@@H]2CCCN2)C1(C)C 72511803 ZCYGXJQQPATVKV-KWBADKCTSA-N 240.347 1.058 0 40 BDAB CCC(=O)NCc1ccc(C(=O)N(C)C)cc1 71834374 PQEZLONECXFLAN-UHFFFAOYSA-N 234.299 1.415 0 40 BDAB FC(F)(F)C12CNCC1(C(F)(F)F)CNC2 98096571 RBCZSLMKIQFPOP-UHFFFAOYSA-N 248.170 1.290 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](N)C1 95742862 PIFXVPWOUHXSLO-DTWKUNHWSA-N 214.309 1.639 0 40 BDAB in-vitro O=C(CCC1CCC1)Nc1cnccn1 95944532 LHGZEIZTQNUIOJ-UHFFFAOYSA-N 205.261 1.995 0 40 BDAB COC(=O)CCSC1C[C@@H]2CC[C@H](C1)N2 95908605 MUVRTWGLZAMBOF-ULKQDVFKSA-N 229.345 1.566 0 40 BDAB CC(=O)c1ccccc1C(=O)NCC1(CO)CC1 89368463 GAXFGMLPNFGAGA-UHFFFAOYSA-N 247.294 1.392 0 40 BDAB Nc1nc(NCC2(O)CCC2)nc2ccccc12 89866717 GIGSGVTWJMDUIS-UHFFFAOYSA-N 244.298 1.539 0 40 BDAB C[C@H]1CC[C@H](COC(=O)c2ccccn2)O1 89922890 BIFYSXVEYAGCGO-VHSXEESVSA-N 221.256 1.806 0 40 BDAB N[C@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1 110751565 RAIBDTZTWBNGRW-LSDHHAIUSA-N 246.354 1.769 0 40 BDAB CC(C)(C)c1cn2c(n1)CC[C@H](C(=O)O)C2 66054776 KCHMRYKNHDAQNF-QMMMGPOBSA-N 222.288 1.828 0 40 BDAB CC[C@@H]1CN(C(=S)S)[C@H](CC)CN1 31637078 GAZRRSIMSQJBBA-HTQZYQBOSA-N 218.391 1.664 0 40 BDAB Clc1cccnc1OC[C@H]1CCCN1 51865953 BDCPIVOPYXWGRB-MRVPVSSYSA-N 212.680 1.866 0 40 BDAB COc1cccc2c3c([nH]c12)CCNC3 32010058 CNHISIGPFAJKCM-UHFFFAOYSA-N 202.257 1.822 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccc(F)c1 217668204 RECSJVDZPUFSAZ-VXGBXAGGSA-N 237.274 1.644 0 40 BDAB CCC[C@@H](C)Nc1ccc(C(N)=O)cc1N 35330682 WMOLIVKYLICVPC-MRVPVSSYSA-N 221.304 1.968 0 40 BDAB CN[C@H](C(N)=O)c1c(F)cccc1Cl 37869961 MPMTYZMURYBDCD-QMMMGPOBSA-N 216.643 1.225 0 40 BDAB CC(=O)c1ccc(I)nn1 217470283 LMAVJXHRWDDEPC-UHFFFAOYSA-N 248.023 1.284 0 40 BDAB COC(=O)CCNC(=O)/C=C/c1ccccc1 32991443 UATXGDFOQHQYBZ-BQYQJAHWSA-N 233.267 1.379 0 40 BDAB CCn1ccc2nc(C)c(C(=O)O)cc2c1=O 72417017 AFHBRSOJIZQOMU-UHFFFAOYSA-N 232.239 1.423 0 40 BDAB CN(c1cc(Cl)ncn1)[C@@H]1CCCNC1 72203515 SPDWRJWKMFHTGN-MRVPVSSYSA-N 226.711 1.318 0 40 BDAB Nc1cc(Br)cc(C(=O)O)c1O 73636342 JUXPWXATQNRZSG-UHFFFAOYSA-N 232.033 1.435 0 40 BDAB C[C@@](O)(CNC(=O)C1CC1)c1ccco1 75156135 RFTWZCFGAOUGKW-LLVKDONJSA-N 209.245 1.013 0 40 BDAB CCOc1ccc([C@H]2CN(C)C[C@@H]2C(=O)O)cc1 217666461 KQFLJZLLAXDXMY-OLZOCXBDSA-N 249.310 1.815 0 40 BDAB CN(c1cc(NC2CC2)ncn1)[C@H]1CCCNC1 79439546 CHCAJYBKVMGBSL-NSHDSACASA-N 247.346 1.239 0 40 BDAB O=C(C[C@@H]1CCCO1)N1CCC[C@H]1c1cc[nH]n1 72361421 KNOZZNBXIFUNJI-JQWIXIFHSA-N 249.314 1.642 0 40 BDAB Cc1ccc([C@@H](C(=O)O)N2CCOCC2)s1 41677047 IQBYDNNONAMYNQ-JTQLQIEISA-N 241.312 1.514 0 40 BDAB O=C(O)c1cnn(-c2cc(F)cc(F)c2)c1 84930682 SHCWUHDQWMRBOO-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB CC1CCN(c2ccncc2CN)CC1 88114624 MQSUWZMTWYTINJ-UHFFFAOYSA-N 205.305 1.777 0 40 BDAB CC(C)=CCCNC(=O)N1CCC(C)(O)CC1 225628074 GUUDAAIHGUQBQU-UHFFFAOYSA-N 240.347 1.899 0 40 BDAB COc1ccccc1OC[C@H](C)NC(=O)C1CC1 225386283 OZQCAZBYBJEDRP-JTQLQIEISA-N 249.310 1.989 0 40 BDAB CCOC(=O)[C@H](C1CCCCC1)S(C)(=O)=O 96526868 MPYLQOGFHUTLKH-JTQLQIEISA-N 248.344 1.543 0 40 BDAB CCCn1nccc1CNCCCCO 233406593 BCDZAKFQNDHEDC-UHFFFAOYSA-N 211.309 1.155 0 40 BDAB CCC[C@H](N)CN(C)CCc1c(C)noc1C 96523975 UFFPDDBJNKNAMW-LBPRGKRZSA-N 239.363 1.893 0 40 BDAB O=C(C1CCCCC1)N1C[C@@H]2CCNC[C@@H]21 96056683 BGPZTINPUOJBHE-RYUDHWBXSA-N 222.332 1.387 0 40 BDAB C[C@@H]([C@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519340 DJVAYZJHGWDXRS-XVKPBYJWSA-N 232.276 1.292 0 40 BDAB Cc1nc(C2CC2)cc(N2CC[C@@H](N)C2)n1 96516912 JYUJLBGXOCTSEG-SNVBAGLBSA-N 218.304 1.200 0 40 BDAB OCc1cn(Cc2ccc(F)c(F)c2)cn1 236507557 BJWORRPHFNQRAY-UHFFFAOYSA-N 224.210 1.702 0 40 BDAB CCCC(=O)Nc1ccc2nc(C)nn2c1 96561912 ZFTGLFJPAIVMEC-UHFFFAOYSA-N 218.260 1.776 0 40 BDAB OCC[C@@H](O)c1ccn(Cc2ccccc2)n1 242390195 ADXFLNYWMYNHLY-CYBMUJFWSA-N 232.283 1.347 0 40 BDAB CC(C)N(C)[C@H]1CC[C@H](NC(=O)[C@H](C)N)CC1 242574985 NNXHCQLIIHFSJI-SRVKXCTJSA-N 241.379 1.101 0 40 BDAB CCCC(=O)N1CCOC[C@H]1c1nccc(C)n1 257216295 CTWPJYBPZPCKLR-NSHDSACASA-N 249.314 1.485 0 40 BDAB C[C@@H]1C(=O)N(C)CN1c1ncc(Cl)s1 645395754 UKPOMDYINUBXPW-RXMQYKEDSA-N 231.708 1.421 0 40 BDAB O=C(NCCCn1cccn1)c1ccc(F)cc1 27928368 OBMCDMSPSNQHFI-UHFFFAOYSA-N 247.273 1.842 0 40 BDAB COc1ccc(CCNC[C@@H](C)O)cc1 37488800 XRGRLOPSKDLWEE-SNVBAGLBSA-N 209.289 1.208 0 40 BDAB Cc1ccc(SC[C@@H](N)C(=O)O)c(C)c1 45558793 QMZQFHPIZQSJSG-SECBINFHSA-N 225.313 1.807 0 40 BDAB in-vitro Cc1cccnc1-c1cc(C(=O)O)no1 1535876077 CVRPOOQDVTZGHF-UHFFFAOYSA-N 204.185 1.743 0 40 BDAB COCC(=O)N[C@@H](C)COc1ccc(C)cc1 58218721 HGBSXMBGKFGGQJ-NSHDSACASA-N 237.299 1.525 0 40 BDAB CC(C)(NC(=O)[C@@H]1CC=CCC1)C(=O)O 40909532 OJZNESUDNSTOTN-MRVPVSSYSA-N 211.261 1.322 0 40 BDAB O=C(NC[C@@H]1CCCO1)[C@@H]1C=CCCC1 8471835 CZPPYZSPCGEACX-MNOVXSKESA-N 209.289 1.638 0 40 BDAB Cc1c[nH]c(=O)cc1I 231446797 MXYSWTSLQSLFNW-UHFFFAOYSA-N 235.024 1.288 0 40 BDAB CO[C@H](C)[C@H](C)N[C@@H]1CSC1(C)C 336653464 MDPJTBZZSYLKFP-DJLDLDEBSA-N 203.351 1.893 0 40 BDAB C1CCc2nnc([C@@H]3CCCN3)n2CC1 12505128 DYMCNSVJJVMPOO-VIFPVBQESA-N 206.293 1.429 0 40 BDAB in-vitro CCOCC(=O)NCC1(c2ccsc2)CC1 1888890632 VIBFZPMRTDBFFT-UHFFFAOYSA-N 239.340 1.932 0 40 BDAB CCOc1ccc(S(=O)(=O)N(C)C)cc1F 1888879652 HCULWMFGKRTVRE-UHFFFAOYSA-N 247.291 1.475 0 40 BDAB COc1cc([C@H](NC=O)C(C)C)oc(=O)c1 1772591316 SSCFDSLRBMLPAY-LLVKDONJSA-N 225.244 1.092 0 40 BDAB CC(=O)N1CCc2ccc(NC(=O)C3CC3)cc21 13696012 QTSPULVFCVTMCD-UHFFFAOYSA-N 244.294 1.944 0 40 BDAB Cc1ccc(NC(=O)CSCCO)cc1 5018219 CEJJSZKZILDCFU-UHFFFAOYSA-N 225.313 1.659 0 40 BDAB Cn1nnnc1SC(=O)c1ccccc1 5887301 IVMAKJKAESIVMR-UHFFFAOYSA-N 220.257 1.143 0 40 BDAB Cc1cnc2c(c1)c(C)nn2CC(=O)O 12351639 WDXWAQTUZANGII-UHFFFAOYSA-N 205.217 1.133 0 40 BDAB Nc1ncc(NC2CCCCC2)c(N)n1 13284857 DSHKHUUHKDQQDU-UHFFFAOYSA-N 207.281 1.386 0 40 BDAB Cn1cc(Br)c2ccn(C)c2c1=O 1857791312 PLISEBCBWDRHHN-UHFFFAOYSA-N 241.088 1.640 0 40 BDAB N[C@H]1CC[C@H](NC(=O)c2ccccn2)CC1 100809647 GTEXDELEPPTQEF-AOOOYVTPSA-N 219.288 1.081 0 40 BDAB CCC(=O)Nc1cnc2c(c1)c(C)nn2C 30804959 SHJGWOFYTCUXPF-UHFFFAOYSA-N 218.260 1.625 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCOCC1 40473171 MSSCHIMEXUJPHP-TXEJJXNPSA-N 240.347 1.108 0 40 BDAB COC(=O)/C=C/C(=O)Nc1ccccc1OC 386732 PWNWFRQTBNZKLW-BQYQJAHWSA-N 235.239 1.363 0 40 BDAB Cc1cc(C(=O)N2CCOCC2)c(C)s1 32747716 XPKVYNRDNQKMOY-UHFFFAOYSA-N 225.313 1.837 0 40 BDAB Cc1ccn2cc(C(=O)N(C)C)nc2c1 32814986 DYSSBYOPCUSSTH-UHFFFAOYSA-N 203.245 1.345 0 40 BDAB Cc1cc(OCC(=O)Nc2ncccc2O)no1 21901822 PNTPKBAXGCXZCO-UHFFFAOYSA-N 249.226 1.101 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)n1 22218332 CKPCEAKEDUTGRJ-SNVBAGLBSA-N 234.255 1.079 0 40 BDAB CCn1cnnc1CNC(=O)C1CCCCC1 47021070 JOGNTYPDPYNEDI-UHFFFAOYSA-N 236.319 1.495 0 40 BDAB O=C(NC[C@@H]1CCCCN1)Nc1ccccc1 19274550 GKRVWSKFPICTKX-LBPRGKRZSA-N 233.315 1.950 0 40 BDAB in-vitro Cc1ncc(C(=O)Nc2ccncc2)c(N)n1 77020392 QIWNCTFQXHWAQI-UHFFFAOYSA-N 229.243 1.015 0 40 BDAB CC(C)NC(=O)N(C(=O)C(F)(F)F)C(C)C 1572857 FPILJAZGBWOGSW-UHFFFAOYSA-N 240.225 1.904 0 40 BDAB NC(=O)c1cc(Cl)c(N)c(Cl)c1 1605432 CRYCKBHVODBYAQ-UHFFFAOYSA-N 205.044 1.675 0 40 BDAB CCc1nc2ncc(C(C)=O)c(C)n2n1 6759837 AZSZAGDBQFYWEV-UHFFFAOYSA-N 204.233 1.198 0 40 BDAB Cn1ccc(C(=O)NCc2ccsc2)cc1=O 42929973 HRWMIDWJKKCZNG-UHFFFAOYSA-N 248.307 1.377 0 40 BDAB CCOCCOC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 100042268 NNCLXDFOVCATLM-DCAQKATOSA-N 210.273 1.778 0 40 BDAB CCc1ccc([C@@H](N)CC(=O)OC)cc1 1304708 AYPDUDDQDAFJQH-NSHDSACASA-N 207.273 1.812 0 40 BDAB COc1cccc2c1OCC(C(=O)NC(C)C)=C2 1391480 JGBAVPIFVHLFOL-UHFFFAOYSA-N 247.294 1.996 0 40 BDAB Cc1cccc(C(=O)O[C@@H]2CCOC2=O)c1O 3260443 VWJWHUICXFQLPB-SECBINFHSA-N 236.223 1.173 0 40 BDAB COc1ncccc1NC(=O)[C@H](C)n1cccn1 48278453 DKGSQVGAJXVZNX-VIFPVBQESA-N 246.270 1.486 0 40 BDAB O=NN1CCC[C@H]1c1cncc(C(=O)O)c1 22065315 LHWMJVSDDYACRF-VIFPVBQESA-N 221.216 1.598 0 40 BDAB in-vitro C[C@H](C(=O)Nc1ccccn1)n1cccn1 45053987 MIVFOKRDWWWZCL-SECBINFHSA-N 216.244 1.478 0 40 BDAB CCCOc1cc(C)ccc1S(N)(=O)=O 54363309 WWRCHCLFEKNYHE-UHFFFAOYSA-N 229.301 1.431 0 40 BDAB CC(C)c1ccc(C[C@H](N)C(=O)O)cc1 2385595 CYHRSNOITZHLJN-NSHDSACASA-N 207.273 1.764 0 40 BDAB CC(C)c1nnc2n1N=C(CC(=O)O)CS2 11729730 GIUWQAIKVXTTRN-UHFFFAOYSA-N 240.288 1.186 0 40 BDAB Cc1cc(C(=O)N[C@@H](CO)c2ccccc2)on1 62998621 WIAJUSRSTUVTDM-NSHDSACASA-N 246.266 1.446 0 40 BDAB Cc1ccc(C(=O)N2CCCC[C@H]2[C@@H](C)N)n1C 63193701 RVNDHKMVJYHJTP-NEPJUHHUSA-N 249.358 1.675 0 40 BDAB CNC(=O)C1CCN(Cc2cccnc2)CC1 64552850 VRVDDVWBNRUQOD-UHFFFAOYSA-N 233.315 1.040 0 40 BDAB COC[C@@H](C)C(=O)Nc1ccc(CCO)cc1 95417565 IHKQMUIFOHUDBF-SNVBAGLBSA-N 237.299 1.442 0 40 BDAB O=C([C@@H]1CCCCN1)N1CCCCCC1 4312781 SJIXUAHYLJYDCF-NSHDSACASA-N 210.321 1.531 0 40 BDAB Cc1ccc(NC(=O)NCCCO)cc1F 65549491 QOMHNTZHPNBCEL-UHFFFAOYSA-N 226.251 1.638 0 40 BDAB COC(=O)[C@@H](CC(C)C)NC(=O)NC1CC1 5345585 QDSNHMVIJNZNQG-SECBINFHSA-N 228.292 1.036 0 40 BDAB Clc1ccc2nnc(C3CCOCC3)n2n1 61673101 OKYYEKXOWCREGQ-UHFFFAOYSA-N 238.678 1.672 0 40 BDAB COC[C@H](C)NC(=O)Nc1ccc(OC)nc1 65609433 IJZHBAMWWWMWKH-QMMMGPOBSA-N 239.275 1.247 0 40 BDAB NC[C@H]1CN(Cc2ccc(F)cc2)C(=O)O1 19668908 NKGNVDFECIUWDG-JTQLQIEISA-N 224.235 1.105 0 40 BDAB CNC(=O)Cc1noc(-c2cc(C)cc(F)c2)n1 97014721 ISIZJORKMDCIOH-UHFFFAOYSA-N 249.245 1.473 0 40 BDAB O=C(O)CCc1nc2cc3c(cc2[nH]1)OCCO3 6677815 LYQCPBLHVWPSSX-UHFFFAOYSA-N 248.238 1.351 0 40 BDAB CCCCC[C@H](O)CCc1nnc(S)n1C 5825032 QVRRPBWGHLJHSV-VIFPVBQESA-N 243.376 1.978 0 40 BDAB Nc1nnc(-c2ccnn2CC(F)(F)F)s1 408717466 BLMVQTKXQBPJTF-UHFFFAOYSA-N 249.221 1.546 0 40 BDAB CC(=O)Nc1ccc(NC2=NC(=O)CS2)cc1 16789970 ACXASTAOWLSHEB-UHFFFAOYSA-N 249.295 1.686 0 40 BDAB CC(=O)NC[C@@H](NC(C)=O)C1CCCCC1 71893526 RFZFIRFKPAGGDD-GFCCVEGCSA-N 226.320 1.208 0 40 BDAB O=C([C@H]1CCOC1)N1CCc2sccc2C1 69336848 MEYBIRQXTDPBEQ-JTQLQIEISA-N 237.324 1.669 0 40 BDAB CCc1onc(-c2cnc[nH]2)c1C(=O)O 20440953 CJNJZYBRDGHVPY-UHFFFAOYSA-N 207.189 1.325 0 40 BDAB O=C(c1ccc2[nH]ncc2c1)N1CCOCC1 82271417 YRDIAEJQSSDZPD-UHFFFAOYSA-N 231.255 1.035 0 40 BDAB Brc1ccc2c(c1)NCCNC2 84326998 VVZQXMYAWHHQMB-UHFFFAOYSA-N 227.105 1.964 0 40 BDAB Cc1noc(CN2CCC[C@H]2c2noc(C)n2)n1 75573047 JAXNJKCVZNYCES-VIFPVBQESA-N 249.274 1.407 0 40 BDAB CCCCCCS(=O)(=O)CC(=O)O 20519776 WGOZEXRFNGTNFF-UHFFFAOYSA-N 208.279 1.066 0 40 BDAB CCN1CCN(C[C@H]2CCCCO2)CC1 69537233 SOPMUSQPJYCLHP-GFCCVEGCSA-N 212.337 1.193 0 40 BDAB CC[C@H](C)[C@H](Nc1ncnc2[nH]cnc12)C(=O)O 1683948 DYJGDOBRQHPAGK-BQBZGAKWSA-N 249.274 1.264 0 40 BDAB biogenic Cc1ccccc1CN1CCC[C@@H](N)C1 38539463 YFPWTSAIXBZFCU-CYBMUJFWSA-N 204.317 1.918 0 40 BDAB CCCn1ncc(OC)c(Br)c1=O 34507692 VDQZOCPCOBNVJY-UHFFFAOYSA-N 247.092 1.424 0 40 BDAB COc1ccc(C(=O)NCc2noc(C)n2)cc1 33328121 RTCOCPPKIQHMKY-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB CCN(Cc1ccccc1C)C(=O)[C@H](C)N 36199764 CWTXOVKNZJGANQ-NSHDSACASA-N 220.316 1.691 0 40 BDAB NS(=O)(=O)c1cncc(Cl)c1Cl 72210951 MOMCWONXZCWUOB-UHFFFAOYSA-N 227.072 1.036 0 40 BDAB CCc1nsc(N2CCC[C@H](C)[C@H]2CO)n1 521398389 COTIZEDQMPFEAP-DTWKUNHWSA-N 241.360 1.698 0 40 BDAB CCOc1cc(NC[C@H]2CCCNC2)ncn1 79438814 HIVURTPCXFEQHL-JTQLQIEISA-N 236.319 1.287 0 40 BDAB CCOC(=O)C1(c2csc(N)n2)CC1 78404214 ZZOBFVRRVXRYFC-UHFFFAOYSA-N 212.274 1.320 0 40 BDAB CCN(C)c1ccc([C@H]2CCCN2)cn1 72212699 RQABJWFXUTXKCG-LLVKDONJSA-N 205.305 1.962 0 40 BDAB Cc1ncc(CN[C@H](CC(C)C)C(=O)O)cn1 218755762 UKGARLNXYBIEOT-LLVKDONJSA-N 237.303 1.374 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)[C@@H]2C1 32915154 UCFRPUSUNQPJRS-HLTSFMKQSA-N 213.277 1.234 0 40 BDAB COC(=O)[C@H]1C[C@H](C(F)(F)F)CCN1 217454574 JTJHDIGEQRHIJX-PHDIDXHHSA-N 211.183 1.090 0 40 BDAB CCOC(=O)C[S@@](=O)c1ccc(F)cc1 40955473 HHPRWAOHLCXTJI-HNNXBMFYSA-N 230.260 1.496 0 40 BDAB Cc1nn2c(O)cnnc2c1-c1ccccc1 40163988 DRMBUGIEMSWSEP-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB CC(C)(C)n1nccc1NC(=O)[C@@H]1CCCN1 225814154 DMVMTGCRIWNKHC-VIFPVBQESA-N 236.319 1.329 0 40 BDAB O=Cc1cccc(-c2nn3cnnc3s2)c1 41126791 MUYSVYOEIQXSCN-UHFFFAOYSA-N 230.252 1.665 0 40 BDAB Cc1ccc2c([C@@H](N)CC(=O)O)c[nH]c2c1 44220205 NHENSSFHANXIPV-JTQLQIEISA-N 218.256 1.951 0 40 BDAB CCN1CCN(c2ncc(C)cc2N)CC1 82538028 WAOHTKUTUMAOAQ-UHFFFAOYSA-N 220.320 1.114 0 40 BDAB CCCNC[C@H](O)/C=C/[Si](C)(C)C 195760004 OOFVAPIFPJBOPU-QEHWCHDUSA-N 201.386 1.781 0 40 BDAB CS(=O)(=O)[C@H]1C[C@@H]1c1ccccc1F 96510139 BFHMIBOZKVNYTN-SCZZXKLOSA-N 214.261 1.726 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2NC(=O)CC[C@H]21 91304633 GBUYMNJLJVTOPZ-RKDXNWHRSA-N 240.303 1.274 0 40 BDAB COc1ccc(C2=NNC(=O)[C@H]3C[C@@H]23)cc1 143692905 DNJDMHPYOOOEIJ-ZJUUUORDSA-N 216.240 1.165 0 40 BDAB CC(C)N1CC(=O)N([C@@H]2COCC2(C)C)C1=O 335612567 MXHXSVDCFQLJQX-SECBINFHSA-N 240.303 1.084 0 40 BDAB CC(C)OCCCNC(=O)C1CCN(C)CC1 96624950 UBJQLXRNBMFPCJ-UHFFFAOYSA-N 242.363 1.260 0 40 BDAB COC(=O)c1nnn(-c2ccc(C)cc2)c1C 36638941 LMKIGSMBPQZLEA-UHFFFAOYSA-N 231.255 1.671 0 40 BDAB CCCCNC(=O)Nc1ccccc1C(N)=O 1640198 NFWRHJGXCJUJOK-UHFFFAOYSA-N 235.287 1.707 0 40 BDAB CCOC(=O)c1cc2c(oc1=O)CCCC2 98178313 PSCJOBZZERBIBG-UHFFFAOYSA-N 222.240 1.695 0 40 BDAB COc1cnc2cc(C(=O)O)ccc2c1 225826402 MTZZUWVIXUPXIM-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB OB1OCc2cc(OCc3ccccc3)ccc21 725326036 PVEXXABNMJDDDJ-UHFFFAOYSA-N 240.067 1.483 0 40 BDAB CN1CCCN(Cc2ccc(C=O)cc2)CC1 19850999 WFLDZQQKNFWMAY-UHFFFAOYSA-N 232.327 1.637 0 40 BDAB CN1C(=O)N[C@@](C)(c2cccs2)C1=O 5179677 KOZZEODPQIRYSD-VIFPVBQESA-N 210.258 1.145 0 40 BDAB Cc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1C 13547173 MTBIRQIDDJVNGX-UHFFFAOYSA-N 230.267 1.451 0 40 BDAB COC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)OC 16972675 FPRGHVZMTXXTRC-JXUBOQSCSA-N 224.256 1.161 0 40 BDAB Sc1nc(Cl)nc2[nH]c(Cl)nc12 17289224 NTHGZOMPBGZADK-UHFFFAOYSA-N 221.072 1.948 0 40 BDAB Cc1cc(N(C)C)nc([C@@]2(C)CCCNC2)n1 205684515 GQCKTAZWTAZLOL-ZDUSSCGKSA-N 234.347 1.492 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(F)cc1 2807574 UZQXNOWMHMCVCV-QMMMGPOBSA-N 211.236 1.590 0 40 BDAB CC[C@H](C)NC(=O)N1C[C@H](C)O[C@@H](C)C1 20573124 JOKBCVQIMJGPND-GUBZILKMSA-N 214.309 1.604 0 40 BDAB O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2ccccc2O1 12973973 SVBQTSDTNNYHAO-AAEUAGOBSA-N 247.294 1.285 0 40 BDAB C[C@@H](C(=O)Nc1ccccc1)N1CCOCC1 24574022 FIQRAVRFOMKBAC-NSHDSACASA-N 234.299 1.346 0 40 BDAB CN1C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2C1 63527604 OFWWUNODGAZMAH-STQMWFEESA-N 230.311 1.320 0 40 BDAB CCCC(=O)N1CCC2(CCCN2C)CC1 96075201 JRUVHFPMMHPVKW-UHFFFAOYSA-N 224.348 1.873 0 40 BDAB Cc1nc2ncnn2c(O)c1Cc1ccccc1 12372230 ASTFQNJGYHVFOL-UHFFFAOYSA-N 240.266 1.729 0 40 BDAB O[C@H]1CC[C@@H]1NCc1ccc(Cl)cc1 585298945 UYDRGOGDUQEJBU-QWRGUYRKSA-N 211.692 1.953 0 40 BDAB c1ccc(-c2n[nH]c([C@H]3CCCN3)n2)cc1 42013530 QCEJBMDFLLICFF-SNVBAGLBSA-N 214.272 1.896 0 40 BDAB in-vitro NC[C@H]1CCN(C(=O)Cc2ccccc2F)C1 50245932 AJPBXCGURNZUPK-SNVBAGLBSA-N 236.290 1.175 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)[C@@H]1CC=CCC1 31390437 ILIAHLRLBYTJMB-VXGBXAGGSA-N 233.315 1.744 0 40 BDAB COc1cccc(/C=C/C(=O)Nc2nnc[nH]2)c1 40462786 IGGKDRVTMHIHQQ-AATRIKPKSA-N 244.254 1.465 0 40 BDAB CON(C)C(=O)c1ccc(C)c(NC(C)=O)c1 40535377 HMOQYZLHDFUIMN-UHFFFAOYSA-N 236.271 1.587 0 40 BDAB CCC(=O)Nc1cc2c(cc1C(C)=O)OCO2 362183 DYGCFQQMHMNBFC-UHFFFAOYSA-N 235.239 1.966 0 40 BDAB CC(=O)NCCNC(=O)CCc1ccc(C)cc1 32845761 KBWPPUPHVYAFEI-UHFFFAOYSA-N 248.326 1.180 0 40 BDAB Cc1ccccc1NC(=O)N1CCNC1=O 43520 PZIBMCJFPLTDSO-UHFFFAOYSA-N 219.244 1.552 0 40 BDAB CC(C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 129838 LKHIMICNMRXHFN-IUCAKERBSA-N 213.277 1.402 0 40 BDAB Cc1ccccc1-c1nc(C(N)=O)c(N)o1 12395125 LMCDBHQJCWWUAK-UHFFFAOYSA-N 217.228 1.331 0 40 BDAB CCC(=O)N(CC(=O)OC)c1cccc(F)c1 79013488 UJRZMGTUTQGUGF-UHFFFAOYSA-N 239.246 1.742 0 40 BDAB CSc1nc(Cl)cc(N2CC2)n1 1681562 YNRJCAXQTCRIEQ-UHFFFAOYSA-N 201.682 1.672 0 40 BDAB O=C1CCn2c1c(O)c1ccccc1c2=O 1707127 VDJVKHCMACULQP-UHFFFAOYSA-N 215.208 1.294 0 40 BDAB COc1cc2c(cc1OC)[C@@H](C(=O)O)C2 3848180 IHPWCJZOCLQJPX-QMMMGPOBSA-N 208.213 1.428 0 40 BDAB biogenic CCCN(CCC)C(=O)c1cnn(C)c1C 42657845 VYDBUDRYOBLDCN-UHFFFAOYSA-N 223.320 1.991 0 40 BDAB CCCCCCN(C[C@H](C)O)C[C@H](C)O 6203335 CFGWPTDWIBCXMS-RYUDHWBXSA-N 217.353 1.630 0 40 BDAB C[C@@]1(O)C[C@]2(C)N(O)[C@H]3CCCC[C@H]3N2O1 6417266 BNONAEFSRJRCND-ZDCRXTMVSA-N 228.292 1.064 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(OC)cc1 6646773 YZBHPTZUARKXKZ-VXGBXAGGSA-N 235.283 1.171 0 40 BDAB C[C@@H]1C[C@H]1CNC(=O)Nc1nccs1 43160036 GJJAPNWXHMOOCZ-RQJHMYQMSA-N 211.290 1.921 0 40 BDAB COc1ccc(C)cc1CC1OCCO1 43214480 QSILKUMTUNSZSW-UHFFFAOYSA-N 208.257 1.919 0 40 BDAB O=C(NC1CCCCC1)N1CCC[C@H](O)C1 1367459 LGBYVHWGHOWCSL-NSHDSACASA-N 226.320 1.485 0 40 BDAB C[C@@H]1CNCCN1CCOc1ccccc1 54371925 ISQWTMVXBMKLQW-GFCCVEGCSA-N 220.316 1.359 0 40 BDAB CC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1 34961623 KKKNTSIWQQISLN-UHFFFAOYSA-N 246.259 1.706 0 40 BDAB in-vitro CC(C)(C)C(=O)NC(=S)NCc1ccco1 9140921 SBECJSBTYORQFL-UHFFFAOYSA-N 240.328 1.816 0 40 BDAB CNc1nc(-c2ccccc2)ncc1C(=O)O 58044756 BNCGMNSYOJXSOO-UHFFFAOYSA-N 229.239 1.884 0 40 BDAB C[C@H](Cc1ccccc1)N1C(=O)C=CC1=O 2033719 MBTIFPLISNRUNM-SNVBAGLBSA-N 215.252 1.543 0 40 BDAB CC1=CC[C@H]2C(=O)N(c3ncccn3)C(=O)[C@@H]2C1 100802306 TYZQUGZRFPQBJZ-NXEZZACHSA-N 243.266 1.322 0 40 BDAB Cc1cccc(NC(=O)N2CCC[C@@H](CO)C2)n1 97109187 JXKDMIDXKLBQSL-LLVKDONJSA-N 249.314 1.626 0 40 BDAB COc1ccccc1[C@@H]1C[C@@]1(CN)CO 62713338 AASXMIXJNPBOHJ-CMPLNLGQSA-N 207.273 1.120 0 40 BDAB NC[C@H]1CN(c2ccc(Cl)cc2)C(=O)O1 11920034 WNLPULPTZQFRBG-VIFPVBQESA-N 226.663 1.624 0 40 BDAB CCC(=O)Nc1ccc2c(c1)NC(=O)CO2 12295805 DWMVLMYZUVPERE-UHFFFAOYSA-N 220.228 1.366 0 40 BDAB CCONC(=O)c1nnn(-c2ccccc2)c1C 48651981 TYMPOKNZNDGMKM-UHFFFAOYSA-N 246.270 1.257 0 40 BDAB CSCC[C@@H](N)C(=O)N1CCCCC1 62725425 WLSRFKYJRZEQFE-SECBINFHSA-N 216.350 1.079 0 40 BDAB Clc1ncc2c(Br)n[nH]c2n1 64034317 HITNWCAUPNRMES-UHFFFAOYSA-N 233.456 1.769 0 40 BDAB in-vitro CC(C)CN(C(=O)[C@@H]1CCCO1)C1CC1 97214280 OJIGZOHLAZZELI-NSHDSACASA-N 211.305 1.812 0 40 BDAB CC(=O)OCc1cc2ccccc2[nH]c1=O 5163874 OIBAGZWOPBPXNN-UHFFFAOYSA-N 217.224 1.591 0 40 BDAB c1nc(SC[C@H]2CCCO2)c2[nH]cnc2n1 71910980 NKQHNYKCFGQPJI-SSDOTTSWSA-N 236.300 1.624 0 40 BDAB C[C@H]1CCC[C@@H]1NC(=O)c1ccc2[nH]nnc2c1 84691764 SFBXJNAMANYWNR-WPRPVWTQSA-N 244.298 1.876 0 40 BDAB CC(C)[C@@H](C)C(=O)NC(C)(C)C(=O)O 69685055 BWNHUHDNMWCNQW-SSDOTTSWSA-N 201.266 1.258 0 40 BDAB Cc1ccc2c(c1C)NC(=O)[C@@H]2CC(=O)O 95496182 MYHSYPBQJXLHGH-SECBINFHSA-N 219.240 1.814 0 40 BDAB in-vitro Cc1cc(C)nc([C@H]2CCCCN2CCO)n1 72381363 QQAGNLNZDWYXEK-GFCCVEGCSA-N 235.331 1.613 0 40 BDAB O=C(Nc1nc2c(s1)CNCC2)c1ccoc1 36233069 QPQHCTMNPBRBRW-UHFFFAOYSA-N 249.295 1.634 0 40 BDAB COc1ccccc1-n1nnnc1Cl 72220713 TUFAASVOMQUOOL-UHFFFAOYSA-N 210.624 1.324 0 40 BDAB CS(=O)(=O)N1CC[C@@H](c2ccsc2)C1 670565378 MHAGYIHLSQHTEE-MRVPVSSYSA-N 231.342 1.497 0 40 BDAB Cc1cc(Cl)cc(=O)n1C[C@H]1CCCO1 217582405 FCYALFFBJOJYNM-SNVBAGLBSA-N 227.691 1.989 0 40 BDAB Cn1ncc2c1CCCN(C(=O)c1ccco1)C2 72398447 OMKJOGKVVZPGKT-UHFFFAOYSA-N 245.282 1.602 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NC1CCN(C2CC2)CC1 43937689 VSPSYRHBGGJCKH-BXKDBHETSA-N 222.332 1.385 0 40 BDAB CC(=O)NC1CCC(N(CCO)C(C)C)CC1 79405444 TXUMEMUVUAAHNB-UHFFFAOYSA-N 242.363 1.136 0 40 BDAB Cc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)O)cc1 85394516 UPNJHZGRYSAKQW-GXSJLCMTSA-N 220.224 1.684 0 40 BDAB CON(C)C(=O)c1cc(F)cnc1Cl 88190236 HFUXWHPTMMNUGN-UHFFFAOYSA-N 218.615 1.508 0 40 BDAB C[n+]1cccc(-c2nc3ccc(N)cc3o2)c1 226777866 IFDQCAZHTHBNEF-UHFFFAOYSA-N 226.259 1.902 0 40 BDAB CCCCCNC(=O)c1n[nH]c2c1CCC2 49679140 RUOZFGZQRWMYBU-UHFFFAOYSA-N 221.304 1.818 0 40 BDAB Cc1cccc(-n2cccc(C(=O)O)c2=O)c1 49821353 PXUDWJJLSDIEMG-UHFFFAOYSA-N 229.235 1.844 0 40 BDAB CCCn1nnc2cncc(Br)c21 225742473 SPVFAGDRWKQUNW-UHFFFAOYSA-N 241.092 1.999 0 40 BDAB CCc1nc([C@H](N)c2ccccc2)n[nH]1 48630908 STMPUBBWSIQIRZ-SNVBAGLBSA-N 202.261 1.415 0 40 BDAB Nc1cnc2cc(Br)ccc2n1 40434589 MMQVOYVVXZLMNO-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB CN1CCN(C(=O)C2CC2)c2ccccc2C1 82275722 HBTWWVWIFBGCPA-UHFFFAOYSA-N 230.311 1.875 0 40 BDAB COCc1cnc2n1CCN(C1CCC1)[C@@H]2C 96109594 KNYQGZYMUDPVQT-SNVBAGLBSA-N 235.331 1.959 0 40 BDAB O=C(O)N1CC[C@H]2NCC[C@]21Cc1ccccc1 97758890 GIIRWQNMQQPSSA-OCCSQVGLSA-N 246.310 1.714 0 40 BDAB CC(C)(C)OC(=O)N1CCN(CCF)CC1 95917512 OWQOVPCSIOBQKO-UHFFFAOYSA-N 232.299 1.509 0 40 BDAB CCn1ncc(C)c1CNc1cnn(CCO)c1 256054156 VDMVXXARQZKOMU-UHFFFAOYSA-N 249.318 1.012 0 40 BDAB CCOc1ncc(NC(=O)CC)c(OCC)n1 96098731 NCNUOHAFMIFFHH-UHFFFAOYSA-N 239.275 1.623 0 40 BDAB Nc1cc(OCc2ccc3c(c2)OCO3)ncn1 96024185 MUXXIUHERMZPNF-UHFFFAOYSA-N 245.238 1.367 0 40 BDAB CCc1n[nH]c(C(=O)O)c1Br 44242579 PIUROJWXCZWEPW-UHFFFAOYSA-N 219.038 1.433 0 40 BDAB in-vitro CNC1CCN([C@@H](C)c2ccccn2)CC1 37483651 VNPQVLANRVGRCY-NSHDSACASA-N 219.332 1.826 0 40 BDAB CCNC(=O)C1CCC(C(=O)NCC)CC1 58873459 QWMZJDNROLPMEA-UHFFFAOYSA-N 226.320 1.065 0 40 BDAB COC[C@@H](C)NC(=O)Nc1cccnc1OC 61660803 FBDVQSRJOHGYOZ-MRVPVSSYSA-N 239.275 1.247 0 40 BDAB CCCN[C@@H]1CCc2nc(N)sc2[C@@H]1O 77032223 UWNDKVURLHPSSG-HTRCEHHLSA-N 227.333 1.073 0 40 BDAB in-vitro Cc1cccc(-n2nc(C(=O)O)cc2O)c1 42411243 XWPLBQLRJHWYFZ-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB Ic1cccc2cncn12 95761465 CJFZZWQBDXNDND-UHFFFAOYSA-N 244.035 1.939 0 40 BDAB O[C@@]12CCN(Cc3ccccc3)C[C@@H]1C2 101514148 YGOKBUFLKQDCDE-QWHCGFSZSA-N 203.285 1.643 0 40 BDAB Nc1cnc(-c2ccc(Cl)nc2)cn1 21987506 QCPKWSILXXCQTE-UHFFFAOYSA-N 206.636 1.774 0 40 BDAB CC(C)(C)NS(=O)(=O)c1ccccc1NN 35354356 ZLFSGARQSXALFA-UHFFFAOYSA-N 243.332 1.049 0 40 BDAB in-vitro CN1CCN(NC(=O)CCC2CCCC2)CC1 5525521 XLJMSPCVTSYCPN-UHFFFAOYSA-N 239.363 1.235 0 40 BDAB Cc1cc(C)cc(OCC(=O)Nc2nnc[nH]2)c1 5730326 DBWGLFIOTUXNLN-UHFFFAOYSA-N 246.270 1.439 0 40 BDAB Nc1cccc(N2CCC[C@H](CO)C2)c1 36226934 IMMRNSBJLKGWND-JTQLQIEISA-N 206.289 1.478 0 40 BDAB COC(=O)CCCNC(=O)c1ccccc1O 23233924 FLEOQPOPPZFJGZ-UHFFFAOYSA-N 237.255 1.075 0 40 BDAB CC(C)CCC(=O)N(C)Cc1cnn(C)c1 41997271 YRCMKRCYLSLRJH-UHFFFAOYSA-N 223.320 1.815 0 40 BDAB COCC(=O)c1ccccc1C(=O)OC 261317132 DFJIKLCPGAHGNM-UHFFFAOYSA-N 208.213 1.302 0 40 BDAB Nc1ccn(Cc2cn3ccccc3n2)n1 37418710 NQDWFNFRWKNNEV-UHFFFAOYSA-N 213.244 1.161 0 40 BDAB in-vitro NCCN(Cc1ccccc1)C(=O)C1CC1 20183593 RXJNCBVSXPREIB-UHFFFAOYSA-N 218.300 1.384 0 40 BDAB CCOC(=O)c1cc(N)nn1[C@H](C)CC 20314053 PQZXLBMMFXOVJE-SSDOTTSWSA-N 211.265 1.613 0 40 BDAB CC1(C)C(c2ccco2)=[N+]([O-])C(C)(C)N1O 201480 UDYGHNPTAGQTBY-UHFFFAOYSA-N 224.260 1.799 0 40 BDAB CCc1ccc(C(=O)NCCCNC(C)=O)o1 32824753 CZZZHZIFTNCTDD-UHFFFAOYSA-N 238.287 1.098 0 40 BDAB CC1(C)[C@@H]2CN(C(=O)c3cnccn3)C[C@H]21 102728490 DLKKVUSPMDJBEO-RKDXNWHRSA-N 217.272 1.205 0 40 BDAB Cc1cccnc1NC(=O)NC[C@@H]1CCOC1 47069057 OGFXEVRNWAZSJU-JTQLQIEISA-N 235.287 1.548 0 40 BDAB COc1ccc(Cc2cnc(N)nc2N)cc1 380804 YMGUVTBVYOGUFZ-UHFFFAOYSA-N 230.271 1.240 0 40 BDAB C[C@H](N)Cc1nc(CCc2ccccc2)no1 42406831 UHQVCFRSOHOBFZ-JTQLQIEISA-N 231.299 1.745 0 40 BDAB Cc1ccc(C)c(C(=O)NCC(=O)NC2CC2)c1 6989495 XRHILONSJWLQPB-UHFFFAOYSA-N 246.310 1.312 0 40 BDAB CCCc1nnc(SCC(=O)OC)o1 7605156 NLWQPDMTZWBXIB-UHFFFAOYSA-N 216.262 1.287 0 40 BDAB CN(C)C(=O)[C@@H]1Cc2ccccc2S1 12553563 UTKMINUYQWFWHX-JTQLQIEISA-N 207.298 1.792 0 40 BDAB C[C@H]1C[C@H]1CNC(=O)Cc1cn2ccsc2n1 43115102 NOBGANFJQXNECK-IUCAKERBSA-N 249.339 1.711 0 40 BDAB CCN(CC)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C 34926444 SVBVVSCJEKVQRD-SFYZADRCSA-N 213.277 1.212 0 40 BDAB COC(=O)[C@H]1CC[C@H](CO)N1Cc1ccccc1 107264383 HIWRGCAJBBTJSU-CHWSQXEVSA-N 249.310 1.185 0 40 BDAB CC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O 1511816 GVMXNKPITJQJAH-UHFFFAOYSA-N 246.266 1.649 0 40 BDAB C[C@@H](NCCOc1ccccc1)C(=O)O 35388479 HXFSUYGAWYZACD-SECBINFHSA-N 209.245 1.128 0 40 BDAB c1ccc(CN2CC3(CCCN3)C2)cc1 44137556 JTRCAVAZHFBCOS-UHFFFAOYSA-N 202.301 1.624 0 40 BDAB in-vitro C[C@H](C(=O)NC1CCCCCC1)n1cncn1 27578878 FVMVVNIYXVAGDT-SNVBAGLBSA-N 236.319 1.678 0 40 BDAB COCCNCc1c(C)nn(C)c1Cl 58161818 OJAUBBPVWCZWIE-UHFFFAOYSA-N 217.700 1.118 0 40 BDAB Cc1nc2ccccc2c(C)c1C(N)=O 3343144 UHPOPHBWSZVAMY-UHFFFAOYSA-N 200.241 1.951 0 40 BDAB CC1(C)COCCN1C(=O)COc1ccccc1 36102007 CUQWOXVUQHWLLZ-UHFFFAOYSA-N 249.310 1.703 0 40 BDAB Cc1nc(C(=O)NCc2ccccn2)co1 22606313 LRPURNCQPGEVOO-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB Cn1c(N)nc2nc(O)c(-c3ccccc3)cc21 65742976 VFOYOLOUKGRSJB-UHFFFAOYSA-N 240.266 1.923 0 40 BDAB in-vitro CCC(C)(C)NC(=O)/C=C/c1ccnn1C 29864864 LBOIXCVPUJOLRB-VOTSOKGWSA-N 221.304 1.738 0 40 BDAB CNc1nc(Br)ccc1C(=O)OC 64033981 WKHCNEVPQGZWMK-UHFFFAOYSA-N 245.076 1.672 0 40 BDAB CCN(CC)C(=O)[C@@H]1CNc2ccccc2O1 3888888 XJTHRBQWPWCLMJ-LBPRGKRZSA-N 234.299 1.728 0 40 BDAB Cc1ccccc1-n1cc(C(=O)O)cn1 19423788 YHBOCRFSDHSZIX-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1cccc(O)c1 71279209 DBOVTCCKCJYOHX-UWVGGRQHSA-N 249.266 1.688 0 40 BDAB COC(=O)CSC(=S)N1CCC[C@H](C)C1 4205897 JFIDRESNKYNFSF-QMMMGPOBSA-N 247.385 1.909 0 40 BDAB Cc1cc(N(C)C)nc([C@@H]2CCCN2)n1 19686544 UGWNRTTXBPUJQL-VIFPVBQESA-N 206.293 1.276 0 40 BDAB CCCn1cc(Br)c(C(=O)OC)n1 408716305 LFQIVRIECCZTSH-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB CCc1ccc(NC(=O)/C=C\C(=O)O)cc1 4670137 GYUHORVVZJAIKQ-FPLPWBNLSA-N 219.240 1.828 0 40 BDAB NC(=O)[C@@H]1CCCC[C@@H]1NC[C@@H]1CCCCO1 97103573 WAHHPEMMEVDRLM-TUAOUCFPSA-N 240.347 1.189 0 40 BDAB CN1C(=O)CC[C@H](C(N)=O)[C@H]1c1cccs1 68576461 MRWRNCSDCNBXPQ-XVKPBYJWSA-N 238.312 1.143 0 40 BDAB in-vitro O=c1cc(C2CCC2)ncn1C[C@H]1CCOC1 95444791 IDEPIQHQDWERJE-SNVBAGLBSA-N 234.299 1.547 0 40 BDAB Cc1cnn(CCNCC2(O)CCCCC2)c1 71876968 KAHHHUMQCDEOAY-UHFFFAOYSA-N 237.347 1.476 0 40 BDAB CC1CCN(c2ncnc3[nH]cnc23)CC1 8623072 OUNRAWGIKYOXGG-UHFFFAOYSA-N 217.276 1.589 0 40 BDAB O=Cc1ccc(OCCSCC(=O)O)cc1 20131532 CTYXGQREBILCJV-UHFFFAOYSA-N 240.280 1.696 0 40 BDAB CCC1(C(=O)N[C@H]2CCCNC2)CCCC1 87315672 YQPPXYVEADYBQE-NSHDSACASA-N 224.348 1.825 0 40 BDAB CC(=O)NCCCNC[C@@H]1CCCC[C@H]1C 97086468 HEUUAYFTZUWFKI-YPMHNXCESA-N 226.364 1.929 0 40 BDAB O=C(NCCCF)N[C@@H](CO)c1ccccc1 97048310 BINBIIWXAOQVRV-NSHDSACASA-N 240.278 1.379 0 40 BDAB Cc1ocnc1C(=O)N(CCC(=O)O)C(C)C 97035593 DESZJSROPDLORY-UHFFFAOYSA-N 240.259 1.308 0 40 BDAB C[C@H](c1ncc(C(C)(C)C)o1)[S@@](=O)CCO 97046694 BNTVLOUGRYKJPT-VPTHRUTESA-N 245.344 1.774 0 40 BDAB Cc1ccc(F)cc1C(=O)N1CCN[C@@H](C)C1 88059198 MQJVTDWIUHKUQB-JTQLQIEISA-N 236.290 1.568 0 40 BDAB Cc1cc(C(=O)N2CCN[C@@H](C)C2)ccc1F 88058885 WQYUPLNKMXMXFV-JTQLQIEISA-N 236.290 1.568 0 40 BDAB Cc1cnc2c(S(=O)(=O)O)cccc2c1 65743412 BTBNYOKJERLLQI-UHFFFAOYSA-N 223.253 1.790 0 40 BDAB in-vitro Nc1nnc(-c2ccn(C(F)F)n2)s1 408717673 NMSMJWTWCRUFBK-UHFFFAOYSA-N 217.204 1.379 0 40 BDAB COc1ccc(OC(C)=O)c(C(=O)O)c1 39214688 ZMSWFGPDSIMJDO-UHFFFAOYSA-N 210.185 1.319 0 40 BDAB C[C@@H]1C[C@](N)(C(=O)O)c2cc(Cl)ccc2O1 79036698 GIBFYNPVWIRWQJ-KSBSHMNSSA-N 241.674 1.750 0 40 BDAB CN[C@H](C)CCc1ccc2c(c1)OCO2 6036489 IDARAQGFZJPPNW-SECBINFHSA-N 207.273 1.956 0 40 BDAB biogenic,in-vitro CC(C)(C)OC(=O)N[C@]1(CF)CCNC1 39094080 OFIDGFKUTVYMAH-JTQLQIEISA-N 218.272 1.213 0 40 BDAB CCOC(=O)[C@@H](N)CSC(F)(F)F 34887206 QHDPLYFRQAYGJP-BYPYZUCNSA-N 217.212 1.130 0 40 BDAB Cc1cccc([C@H]2CCCN(CC(N)=O)C2)n1 72383206 FWBYXDNLCHEAKX-NSHDSACASA-N 233.315 1.055 0 40 BDAB CCCCN1C(=O)CC[C@H]1CCC(N)=O 218287873 DXVMDJSQNOQUFG-SECBINFHSA-N 212.293 1.043 0 40 BDAB Fc1ccccc1CNC[C@H]1CCCN1 72202924 IWKGDCGWFPAIGQ-LLVKDONJSA-N 208.280 1.667 0 40 BDAB CCn1cnc2c(C(F)F)nc(N)nc21 217640606 STNYGMAVSZVCRO-UHFFFAOYSA-N 213.191 1.366 0 40 BDAB COC(=O)c1cc(F)cc(Cl)c1O 44200186 OIOHWYHUDLNJTA-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB NC1(CN2CCN(c3ccccc3)CC2)CC1 88131091 RRGCEPRETOARED-UHFFFAOYSA-N 231.343 1.300 0 40 BDAB COc1ccccc1C[C@@H]1CNCCO1 83986643 OCETYPNJHFHINV-LLVKDONJSA-N 207.273 1.226 0 40 BDAB COCCn1cc([C@H]2CCCCN2)cn1 225775403 QMKPZQRZHQXWAM-LLVKDONJSA-N 209.293 1.344 0 40 BDAB NCC1(c2ncccc2F)CCOCC1 98214135 UWNQHCHCWBPQBV-UHFFFAOYSA-N 210.252 1.228 0 40 BDAB FC1(F)CC(c2noc(-c3cc[nH]n3)n2)C1 334913211 XZIAHAVDXCGUBI-UHFFFAOYSA-N 226.186 1.972 0 40 BDAB Cc1ccccc1N1CC[C@@H](OCCN)C1 96528322 VRDYJHRYOHEIGX-GFCCVEGCSA-N 220.316 1.549 0 40 BDAB CCn1ccc(CNc2cc(C)nn2C)n1 256051732 KJDYLIPNBRBAOH-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Cc1nc(C(=O)O)cc(C2(C)CCN(C)CC2)n1 257251182 JPTIDXQJDWVHDP-UHFFFAOYSA-N 249.314 1.467 0 40 BDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)N 72208923 CCDGWMGDQSLCED-RKDXNWHRSA-N 216.325 1.883 0 40 BDAB CCOC(=O)Cc1nc(-c2ccnc(C)c2)no1 642880881 UIIIIKQSTYQWHW-UHFFFAOYSA-N 247.254 1.546 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)[C@H]1C[C@@H]1C)C2 575403881 PJQKCQCDGZBKOY-GUBZILKMSA-N 241.356 1.375 0 40 BDAB COCCc1nn(C)cc1Br 953037833 XCWQPEKVFADSEQ-UHFFFAOYSA-N 219.082 1.372 0 40 BDAB CCNC(=O)c1cc2ccccc2n1C 48693868 KTWYRAJJWBABJE-UHFFFAOYSA-N 202.257 1.928 0 40 BDAB OCCc1cn(Cc2ccc(Cl)cc2)nn1 52222974 BFGQUSMQFCCNNV-UHFFFAOYSA-N 237.690 1.515 0 40 BDAB OC1(c2ccc(F)cc2F)CCNCC1 55238255 PUQNYGNTNKBICA-UHFFFAOYSA-N 213.227 1.536 0 40 BDAB O=C(O)CCCc1n[nH]c2ccccc12 74206079 FJDZOFCPEKYHHO-UHFFFAOYSA-N 204.229 1.970 0 40 BDAB Cc1cncc(C(=O)N2CCc3ccccc32)n1 1889147579 JYMWQALAIDPZHJ-UHFFFAOYSA-N 239.278 1.988 0 40 BDAB OC1(Cn2cnc3ccccc32)CCOCC1 152739261 RNLZXHKFJLWERP-UHFFFAOYSA-N 232.283 1.578 0 40 BDAB O[C@H]1C[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12 5120984 CEHXFVIZASBKFQ-ILXRZTDVSA-N 224.283 1.773 0 40 BDAB CC(=O)Nc1ccc(/C=C(/C)C(N)=O)cc1 5479844 SZOIQAWLQOQBDL-FPLPWBNLSA-N 218.256 1.534 0 40 BDAB Cc1ccccc1CCNC(=O)c1cn[nH]c1C 36394122 YKEGOTFHXVOHTH-UHFFFAOYSA-N 243.310 1.999 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1cccc(OC)c1 9902375 BFSVAEILMZQYGT-CYBMUJFWSA-N 248.326 1.578 0 40 BDAB Cn1c(=O)cc(CC(=O)O)c2ccccc21 1701902 QAPQXEVGPFIRID-UHFFFAOYSA-N 217.224 1.166 0 40 BDAB CN1CCC[C@H]1COc1ncc(F)cn1 585651421 LZADSPJXLUVALI-VIFPVBQESA-N 211.240 1.089 0 40 BDAB Cc1cc(C(=O)N(C)[C@H]2CCC[C@H]2F)no1 585297032 SGNOECSVXVCHKZ-SCZZXKLOSA-N 226.251 1.946 0 40 BDAB CC(C)NC(=O)[C@@H](C)Oc1cccc(C=O)c1 20304224 UFRBACDYOGLWJW-SNVBAGLBSA-N 235.283 1.791 0 40 BDAB CCC(=O)Nc1ccc(NC(=O)NC)cc1 32903253 ASUCJLINAYUKTC-UHFFFAOYSA-N 221.260 1.786 0 40 BDAB Cc1cnc(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)cn1 102728510 RGODLMKSLAVAIZ-NXEZZACHSA-N 231.299 1.513 0 40 BDAB COc1ccc(CN2CCCC2)cc1N 19230426 DFCHYLHKWPSOCX-UHFFFAOYSA-N 206.289 1.873 0 40 BDAB in-vitro CCC(=O)Nc1c(C)nn(C(=O)CC)c1C 333025 NFAOTCNRWDCIRV-UHFFFAOYSA-N 223.276 1.899 0 40 BDAB O=C(Nc1ncccn1)C1CCCCC1 334695 UZPHVWBRUGTIIT-UHFFFAOYSA-N 205.261 1.995 0 40 BDAB CC/C=C(\C)C(=O)NCCCn1cccn1 47663653 TYLZHBFXKKYWFZ-IZZDOVSWSA-N 221.304 1.746 0 40 BDAB COC(=O)[C@H](C)N(C)Cc1ccoc1C 42295000 FRMCXWNJUUKOQO-QMMMGPOBSA-N 211.261 1.581 0 40 BDAB COc1cc(/C=C\CO)cc(OC)c1O 1529410 LZFOPEXOUVTGJS-ARJAWSKDSA-N 210.229 1.415 0 40 BDAB CC(=O)O[C@H](C)CC(C)(C)OC(C)=O 1681899 PTPLKZHLDXVIBT-SSDOTTSWSA-N 202.250 1.670 0 40 BDAB Cc1cc(S(=O)(=O)O)cc(C)c1C 1692502 ZXMVADQFVQWPEI-UHFFFAOYSA-N 200.259 1.859 0 40 BDAB O=S(=O)(O)Nc1ccc(Cl)cc1 1732183 PPZXCLZEVRYROB-UHFFFAOYSA-N 207.638 1.555 0 40 BDAB CCOC(=O)[C@@H](C)OC(C)(C)C(=O)OCC 2048001 VWEYPKUMMPDNFT-MRVPVSSYSA-N 232.276 1.296 0 40 BDAB CC(=O)Sc1ccc(N2C(=O)CCC2=O)cc1 1010664 LZUDOWRVRADXTH-UHFFFAOYSA-N 249.291 1.979 0 40 BDAB N[C@H](c1cccc(C(F)(F)F)c1)c1ncn[nH]1 87878894 MHFOHLNBBAHMLF-MRVPVSSYSA-N 242.204 1.872 0 40 BDAB in-vitro Cn1cc(C(=O)Nc2ccc(F)cc2F)cn1 8076681 KZWCHQWPVWWXBW-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB O=C(COC(=O)c1ccccc1)NC1CC1 3247852 OIQUDPBKPBEUGA-UHFFFAOYSA-N 219.240 1.122 0 40 BDAB Nc1cnc(Cc2ccc(F)cc2)nc1 34974099 WDAIFGQKPBUAEW-UHFFFAOYSA-N 203.220 1.789 0 40 BDAB in-vitro COC(=O)c1nn(-c2cccc(C)c2)nc1C 9280694 URRBIKMNSOVGKD-UHFFFAOYSA-N 231.255 1.671 0 40 BDAB COCCN1CCC[C@H]1C(=O)Nc1ccccc1 26931644 VMOFKUZZBVIEOA-ZDUSSCGKSA-N 248.326 1.736 0 40 BDAB Cc1ccc(C(=O)N2CCN[C@@H](C)C2)c(C)n1 88059194 HSICXWLPLUSUOQ-JTQLQIEISA-N 233.315 1.132 0 40 BDAB C[C@H]1CNCCN1C(=O)c1ccccc1Cl 54369972 QOHBYKMUXLHZFI-VIFPVBQESA-N 238.718 1.774 0 40 BDAB COc1ccc(-c2cc(CO)[nH]n2)cc1 36157539 KDSHULYLBOUVSM-UHFFFAOYSA-N 204.229 1.578 0 40 BDAB Cc1ccc([C@H]2[C@@H](C(=O)O)CCC(=O)N2C)cc1 57352842 ULPNPOLCLVBSJO-AAEUAGOBSA-N 247.294 1.989 0 40 BDAB OCCCNC(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2 102380840 DNPQQQFJJGOMLN-BBBLOLIVSA-N 228.361 1.022 0 40 BDAB c1cc2c(c([C@H]3CCCN3)c1)OCCO2 36330516 KWCSDLHWGQZNOR-SNVBAGLBSA-N 205.257 1.882 0 40 BDAB CCC(=O)N1CCc2cc(C(=O)OC)ccc21 48312878 UTWNKRNQPFSMSU-UHFFFAOYSA-N 233.267 1.772 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)Nc1ccccn1 46465092 OBBOPOGQPBLYPE-JTQLQIEISA-N 245.286 1.488 0 40 BDAB COCCNC(=O)c1ccc(Cl)cc1 2678353 JCODKHOXBOVFBO-UHFFFAOYSA-N 213.664 1.716 0 40 BDAB Cc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1 3416001 GLJDLAQFRVFTBM-UHFFFAOYSA-N 231.255 1.891 0 40 BDAB in-vitro Cc1ccc(F)cc1C(=O)N1CCCNCC1 62664109 VQLWAERZSRZFTJ-UHFFFAOYSA-N 236.290 1.570 0 40 BDAB COc1cc(OC)cc(-c2nnc(N)o2)c1 19402241 YHNDYIWQCBMYSL-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB in-vitro O=C(O)C[C@H]1CC(=O)c2ccccc2C1 39427951 BAOVNJKOIFSIGM-MRVPVSSYSA-N 204.225 1.906 0 40 BDAB CC[C@@H](C(=O)O)N1C(=O)[C@H](C)Oc2ccccc21 5185116 PHHQPAMCZCDDGC-IUCAKERBSA-N 249.266 1.664 0 40 BDAB COc1ccc(N(C)C(=O)c2ocnc2C)cn1 72310106 YESSTEBGOQSKTL-UHFFFAOYSA-N 247.254 1.663 0 40 BDAB Cc1ccc(OCC(=O)N[C@H](C)C2CC2)cn1 65591217 NUEOZGYIENOXDA-SNVBAGLBSA-N 234.299 1.684 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)Nc1cccnc1 4675877 AMJTXOKTLVJSQV-MRVPVSSYSA-N 222.244 1.521 0 40 BDAB CC[C@@H](C)N(C)CCNC(=O)C1CCC1 66137591 DDUZSMXYVOKMCG-SNVBAGLBSA-N 212.337 1.633 0 40 BDAB COc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1C 19842972 FAXMLILUOMOOJH-YFHOEESVSA-N 245.282 1.131 0 40 BDAB COc1cc2[nH]nnc2cc1Br 307177591 IHWDDAKMDHIMOU-UHFFFAOYSA-N 228.049 1.729 0 40 BDAB CN(C)CCNC(=O)Cn1ccc2ccccc21 9554228 QHMQFPZOOLTGCX-UHFFFAOYSA-N 245.326 1.319 0 40 BDAB O=C(O)C(F)(F)[S@@](=O)c1ccccc1 20213069 CEDDORMHYGWMIV-CQSZACIVSA-N 220.196 1.472 0 40 BDAB CCC(=O)N1CCC[C@@H](CNC(=O)C(C)C)C1 84718644 FTAMBZJTNNNAOR-NSHDSACASA-N 240.347 1.407 0 40 BDAB O=C(CCn1ccnn1)NC1CCCCC1 73827872 JUDNTJXRYMCJLR-UHFFFAOYSA-N 222.292 1.117 0 40 BDAB CNC[C@@H](C)CNC(=O)c1ccc(C)cc1F 95971604 XXLAQHVLBYHUNJ-SNVBAGLBSA-N 238.306 1.719 0 40 BDAB CCC(=O)NC[C@@](C)(CC)NC(=O)CC 89941759 LZYQBTWKIXSWEI-LLVKDONJSA-N 214.309 1.208 0 40 BDAB C[C@@H]1CN(C(=O)CCC2CCCC2)CCN1 67799323 IGVPCETVEVOYFJ-LLVKDONJSA-N 224.348 1.777 0 40 BDAB NC(=O)COc1c(Cl)cc(C=O)cc1Cl 409219595 RZGSBJUPUDBIKM-UHFFFAOYSA-N 248.065 1.670 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1cccc(C)c1 67173367 IRQBRAFXEUYDDN-VXGBXAGGSA-N 219.284 1.471 0 40 BDAB COC(=O)C1(C(=O)c2ccccc2)CC1 35570306 SEAXZTQNHXMITE-UHFFFAOYSA-N 204.225 1.823 0 40 BDAB Cc1ccc(NC(=O)N(C)CCO)cc1 3161422 IWZTVLWRCUJGNN-UHFFFAOYSA-N 208.261 1.451 0 40 BDAB biogenic CN(C)COC(=S)SCN(C)C 31623525 PCROCJPPQDGYMQ-UHFFFAOYSA-N 208.352 1.059 0 40 BDAB COc1ccc(C)c2c(=O)cc(N)[nH]c12 71255515 IRCKGFZKXRQCMO-UHFFFAOYSA-N 204.229 1.427 0 40 BDAB O=C(C[C@H]1C=CCC1)N1CCC[C@H](CO)C1 32819004 ZCZYNAYINDDSDV-RYUDHWBXSA-N 223.316 1.574 0 40 BDAB C[C@H]1C[C@H](S[C@@H](C)[C@@H](C)O)C(=O)O1 79074841 MOEAFLAZZGOFBL-YWIQKCBGSA-N 204.291 1.193 0 40 BDAB CC(C)(C)CC(=O)N1C[C@H]2CCN[C@H]2C1 77452654 KFYDBSVWVIFBOH-ZJUUUORDSA-N 210.321 1.243 0 40 BDAB CC(=O)N1CCC[C@@H]1c1c[nH]c(=O)cc1C 72218134 UBEXCVFNSUMWPQ-LLVKDONJSA-N 220.272 1.367 0 40 BDAB Nc1ccc2nc(-c3ccccc3)nn2c1 32237840 GJDPUDWEEVLQBH-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB CC(C)C(=O)N1CCC[C@H]1c1ccnc(N)n1 72187732 BONFYBTYXMSXLY-JTQLQIEISA-N 234.303 1.378 0 40 BDAB Cc1cnc(C(=O)N2CCCC[C@@H]2C)cn1 33028686 CIFDVBLLYCIHHA-JTQLQIEISA-N 219.288 1.800 0 40 BDAB Cc1nc(I)ccc1CN 72219673 RUAZTAOUJUOGGF-UHFFFAOYSA-N 248.067 1.453 0 40 BDAB Cc1ccc(C2=NO[C@](C)(C(=O)O)C2)cc1 71980991 JCLDOMZBSISNTM-LBPRGKRZSA-N 219.240 1.963 0 40 BDAB Fc1cccc2c(N3CCNCC3)ccnc12 40175316 HGSSQMNZLQKAKC-UHFFFAOYSA-N 231.274 1.784 0 40 BDAB COC(=O)[C@H]1C[C@H](O)C[C@@H](C(F)(F)F)C1 225757479 BZRKVXHQNGELJP-VQVTYTSYSA-N 226.194 1.499 0 40 BDAB CCc1nnc(SCCCC(=O)O)[nH]1 224977823 BPAYQNANIQCJKL-UHFFFAOYSA-N 215.278 1.324 0 40 BDAB CN(C)c1cccc(C(=O)CCC(=O)O)c1 43214143 DGHGYEGMYUUPKO-UHFFFAOYSA-N 221.256 1.800 0 40 BDAB CCCOCCOCC[C@H]1CCCCN1 42772132 RVIMKOWBKYNDMI-GFCCVEGCSA-N 215.337 1.962 0 40 BDAB CC(C)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12 228977805 VCUUCFRNSGKJPZ-SCZZXKLOSA-N 208.305 1.976 0 40 BDAB Cc1ncsc1C(=O)NC[C@H]1CCOC1 46786967 GXEQLJVHJZXFHI-MRVPVSSYSA-N 226.301 1.218 0 40 BDAB CO[C@@H](C(=O)O)c1ccccc1C(=O)O 85385285 NBZHIYIFEZPJML-MRVPVSSYSA-N 210.185 1.157 0 40 BDAB CCS(=O)(=O)CC(=O)c1ccccc1C 81907161 XIPLPJYNCNRINP-UHFFFAOYSA-N 226.297 1.612 0 40 BDAB Cc1ccc(CN2CCC3(CC2)CN(C)C3=O)o1 96202797 IFPZCXMQUYTPCK-UHFFFAOYSA-N 248.326 1.642 0 40 BDAB CNCCN(CCCOC)Cc1cccs1 96523937 CYKVPLJCPJVEOJ-UHFFFAOYSA-N 242.388 1.806 0 40 BDAB O=c1[nH]nc2c(C(F)(F)F)cccn12 95616400 QYVFXIHPROLKJG-UHFFFAOYSA-N 203.123 1.041 0 40 BDAB Cc1ccc(C)c(N2CCN(C[C@H](C)N)CC2)c1 96523923 HPWRWWOGSNBPTI-AWEZNQCLSA-N 247.386 1.773 0 40 BDAB C[C@H](O)[C@H](C)SCC(=O)Nc1cccnc1 96430296 PPDIRPKGTACJHP-IUCAKERBSA-N 240.328 1.523 0 40 BDAB C[C@H](O)CS(=O)(=O)C1CCC(C)(C)CC1 334747927 IMOOKHOIKLDFAN-VIFPVBQESA-N 234.361 1.751 0 40 BDAB Cn1cccc(-c2nc3ccccc3n2C)c1=O 96196306 ZRFDUNZFPARFMR-UHFFFAOYSA-N 239.278 1.939 0 40 BDAB CS(=O)(=O)c1snnc1-c1ccccc1 96525373 ZZGIMGMEMQVKSK-UHFFFAOYSA-N 240.309 1.609 0 40 BDAB Cc1cnn(C)c1NCc1c(C)nn(C)c1F 256054878 YDNBLHBGMHOZFT-UHFFFAOYSA-N 237.282 1.522 0 40 BDAB CC(C)NCc1ccc(N)cc1S(=O)(=O)O 255188688 KWLIDAPHQTVFQE-UHFFFAOYSA-N 244.316 1.014 0 40 BDAB CC(F)(F)C1CCN(CC(=O)O)CC1 253402267 OCJXARYESMEFAC-UHFFFAOYSA-N 207.220 1.438 0 40 BDAB CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 254482537 ONBOQRNOMHHDFB-UHFFFAOYSA-N 224.176 1.921 0 40 BDAB CC(C)n1nccc1NCc1cnn(C)c1 256051783 KMBDGPXIFOIWHW-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB CN(C)C1CCC(O)(C(F)(F)F)CC1 715265493 WDLDIWGHBBYTEB-UHFFFAOYSA-N 211.227 1.784 0 40 BDAB Cc1cc(C)n(-c2nccn3nc(C)cc23)n1 130441854 JQDKGOFXJZQJQL-UHFFFAOYSA-N 227.271 1.840 0 40 BDAB NCCCCSc1ncnc2[nH]cnc12 3947360 AVFWAHWADIQZLJ-UHFFFAOYSA-N 223.305 1.184 0 40 BDAB c1cn([C@H]2CCC[C@@H]2NC2CCOCC2)cn1 37106388 XQLSHRWPTKXEHA-STQMWFEESA-N 235.331 1.745 0 40 BDAB COC(=O)CN(C(=O)[C@@H]1C[C@@H]1C)C(C)C 47951437 OALVCPUGWRAPDA-DTWKUNHWSA-N 213.277 1.052 0 40 BDAB C1CC[C@H]2CN(CCN3CCOCC3)C[C@@H]2C1 19366074 DGSFCBWUKDGJBJ-KBPBESRZSA-N 238.375 1.441 0 40 BDAB CCC[C@](C)(CO)NC(=O)c1ccc(C)n1C 97095284 ARTZRVQCLFTACH-CYBMUJFWSA-N 238.331 1.614 0 40 BDAB CC(C)Cn1c(=O)oc(=O)c2ccccc21 5234846 ZQTLLCOTAWSEHN-UHFFFAOYSA-N 219.240 1.611 0 40 BDAB in-vitro NC(=O)[C@@H](c1cccc(F)c1)[C@@H]1CCCCN1 163203085 YLGCEJFUJPOUQW-RYUDHWBXSA-N 236.290 1.537 0 40 BDAB Cc1ccc(-n2cc([C@H](C)O)nn2)cc1F 163365415 RHVIINLZCQYILR-QMMMGPOBSA-N 221.235 1.768 0 40 BDAB Cc1ccc(OC[C@H]2CCC(=O)N2)nc1 585654942 NZTWQVMOEKZFMF-SECBINFHSA-N 206.245 1.047 0 40 BDAB C[C@@H](c1ccccc1)[C@H]1N[C@@H](C(=O)O)CS1 5729909 XTLKRSWKWLNJDS-GDPRMGEGSA-N 237.324 1.906 0 40 BDAB O=C(NC1CCC(F)(F)CC1)c1cn[nH]c1 334190000 IATZNRHAIGTCAH-UHFFFAOYSA-N 229.230 1.717 0 40 BDAB O[C@H]1CC[C@H]1NCc1cc(F)cc(F)c1 585298240 RQVFMXXLUZUAOG-MNOVXSKESA-N 213.227 1.578 0 40 BDAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)NC1CCC1 264564588 VOHHUBJLRVOGQW-NOZJJQNGSA-N 247.294 1.884 0 40 BDAB CCCC1(C[C@@H](C)CC)C(=O)NC(=O)NC1=O 1710348 IHGCUUHZJSCJGN-QMMMGPOBSA-N 240.303 1.575 0 40 BDAB COc1ccc(C(=O)Nc2ccn(C)n2)c(O)c1 22475663 DVBFVCKESNFRHR-UHFFFAOYSA-N 247.254 1.387 0 40 BDAB C[C@H](NCc1cnn(C)c1)c1cccnc1 20127920 UANWNJQBXQBSMD-JTQLQIEISA-N 216.288 1.666 0 40 BDAB Cc1cc(F)ccc1-n1cc(C(=O)O)nn1 20216584 VLTACRKNEWKDEZ-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB in-vitro CC(=O)N[C@H](C)C(=O)N(C)Cc1ccsc1 40464696 DPXOGPIXGRRVKG-MRVPVSSYSA-N 240.328 1.231 0 40 BDAB CN(Cc1cccc(F)c1)C(=O)c1cnccn1 40458926 QLVWWMZEJJZAFD-UHFFFAOYSA-N 245.257 1.888 0 40 BDAB CC(=O)NCC(=O)N(C)[C@@H]1CCCC[C@@H]1C 32787852 NSTQZLLOHCGRGA-GXSJLCMTSA-N 226.320 1.160 0 40 BDAB CCOCCCNC(=O)Cc1ccccc1F 41591051 LMFCGHCJDWYCLS-UHFFFAOYSA-N 239.290 1.911 0 40 BDAB N[C@H](c1ccccn1)[C@H](N)c1ccccn1 22583216 KXJOBYBKMFVPFJ-VXGBXAGGSA-N 214.272 1.176 0 40 BDAB NC(=O)c1csc(-c2ccsc2)n1 37388523 LASXSRNNZIPYCG-UHFFFAOYSA-N 210.283 1.971 0 40 BDAB O=C(O)CSc1nncc(-c2ccccc2)n1 157453 JARKGTQUOUWEGI-UHFFFAOYSA-N 247.279 1.715 0 40 BDAB O=C(O)C[C@H]1CCCN1C(=O)c1ccncc1 42144146 DRVGOYBWZADVRD-SNVBAGLBSA-N 234.255 1.161 0 40 BDAB CC(C)NC(=O)C[C@@H]1OC(=O)c2ccccc21 543806 RARDGJRBMJOWHZ-NSHDSACASA-N 233.267 1.813 0 40 BDAB CCCNC(=O)c1ccc(NC(C)=O)s1 22836726 PMOIGWGKVFWQKS-UHFFFAOYSA-N 226.301 1.846 0 40 BDAB CCC[C@H]1NCCO[C@@]1(O)c1ccccc1 1622221 UXBDYFZMNRGSOT-OLZOCXBDSA-N 221.300 1.620 0 40 BDAB COC(=O)c1ccc2c(c1)O[C@@H](C)C(=O)N2C 22995881 UEYUTFWHRDPPML-ZETCQYMHSA-N 235.239 1.217 0 40 BDAB CCOC(=O)CCCNC(=O)c1cccnc1 2027080 TYJWXRHNAKXCCX-UHFFFAOYSA-N 236.271 1.155 0 40 BDAB COc1cccc(CNCc2ccnn2C)c1 2536108 PJWYPAKKUKRJNS-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB C[C@H](Sc1ccc(F)cc1)C(=O)NC(N)=O 2663761 AOQHAFWZSTVLPB-LURJTMIESA-N 242.275 1.501 0 40 BDAB CCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 874230 ITMWMUMGRHXBTK-LLVKDONJSA-N 231.299 1.174 0 40 BDAB CCCCn1nnnc1NCc1ccco1 7262220 BXJINIQDEXDKGD-UHFFFAOYSA-N 221.264 1.678 0 40 BDAB CC(C)N1CCN(C(=O)c2cccnc2)CC1 55009907 WRPMSULKWKXVGQ-UHFFFAOYSA-N 233.315 1.248 0 40 BDAB CC[C@@H]1CN(c2cccc(C(=O)O)c2)CCN1 54965285 PSHUIFWQSJMRGI-LLVKDONJSA-N 234.299 1.573 0 40 BDAB N[C@H]1CCN2CCc3ccccc3[C@@H]2C1 102226981 HNIYDVDUPHDDRF-AAEUAGOBSA-N 202.301 1.707 0 40 BDAB [O-][n+]1cc(-c2ccccc2)[n+]([O-])c2ccccc21 3070092 GOSXWFITYSXKPE-UHFFFAOYSA-N 238.246 1.774 0 40 BDAB O=C(NC1CC1)c1cc2ccccc2[nH]c1=O 12615939 VEUSQRYIVGLGBN-UHFFFAOYSA-N 228.251 1.420 0 40 BDAB CC[C@@H](O)CN(C)CCc1ccncc1 48260740 JVKFFROXLRURTB-GFCCVEGCSA-N 208.305 1.327 0 40 BDAB Cn1ccnc1S[C@H](C(N)=O)c1ccccc1 44894326 XOABFASBUSENPT-JTQLQIEISA-N 247.323 1.739 0 40 BDAB COc1cccnc1O[C@H]1CCCNC1 95483723 RIGPLEKVAMZBAG-VIFPVBQESA-N 208.261 1.221 0 40 BDAB C=CC(=O)N1CCN(c2ccc(F)cc2)CC1 36334152 CMXFUCPFKRXNDD-UHFFFAOYSA-N 234.274 1.660 0 40 BDAB CN(CCC(N)=O)[C@H]1CCc2ccccc21 29339364 FDVSKDLPRNNSSR-LBPRGKRZSA-N 218.300 1.481 0 40 BDAB Cc1ncc(C=O)c2c1OC(C)(C)OC2 11804398 PECKJUIKFHWAGE-UHFFFAOYSA-N 207.229 1.848 0 40 BDAB in-vitro COc1cccc(N2CC[C@H](CN)C2)c1 11891662 IVKRKJIBAHHXRF-SNVBAGLBSA-N 206.289 1.480 0 40 BDAB in-vitro CN(C)c1cccc(C(=O)O[C@H]2CCOC2=O)c1 3400225 XQSQFCQRYDQIFR-NSHDSACASA-N 249.266 1.225 0 40 BDAB CC(C)(C)OC(=O)Nc1ccc[nH]c1=O 38293366 ONCARVZCGINFRD-UHFFFAOYSA-N 210.233 1.722 0 40 BDAB O=C1NC(=O)[C@@H](c2ccccc2Cl)N1 5124382 ZGUGVTBDORBTHA-SSDOTTSWSA-N 210.620 1.221 0 40 BDAB CCOc1cc(C)ccc1OCC(=O)O 4512059 NZXAPIHNEMOXKP-UHFFFAOYSA-N 210.229 1.857 0 40 BDAB CCc1cccc(NC(=O)N[C@H](C)C(=O)O)c1 6604969 YPVRROLQEGPCBN-MRVPVSSYSA-N 236.271 1.844 0 40 BDAB O=C(O)[C@@H]1CCCN(c2nc3ncccc3o2)C1 14987602 FMXXHFFIISQPOF-MRVPVSSYSA-N 247.254 1.524 0 40 BDAB CSc1ncccc1C(=O)NC1CC1 15658131 UQDMIYOFSAMQEB-UHFFFAOYSA-N 208.286 1.696 0 40 BDAB Cc1cnc(C(=O)OCc2c(C)noc2C)cn1 7778355 PJEXSHNUHRBDIB-UHFFFAOYSA-N 247.254 1.747 0 40 BDAB C[C@@H](C(=O)Nc1ncccn1)N(C)CC(F)F 96486735 QVCLBTXZGRXPHL-ZETCQYMHSA-N 244.245 1.001 0 40 BDAB CCN(CC)CCN1CC[C@H](C)[C@H](O)C1 96499949 AOHAWZLYDISOEL-NWDGAFQWSA-N 214.353 1.031 0 40 BDAB Fc1ccc(OCCNCCn2cccn2)cc1 70037109 XPRISELIAZBBEO-UHFFFAOYSA-N 249.289 1.691 0 40 BDAB Cn1c(CNC[C@@H]2CCCO2)nc2ccccc21 70163032 QSWZCMRVVXRABJ-NSHDSACASA-N 245.326 1.842 0 40 BDAB O=C(OCc1cnccn1)c1ccccc1 71916412 DRBCFGJQWVOBFQ-UHFFFAOYSA-N 214.224 1.834 0 40 BDAB Nc1nsc(Cc2ccc(F)cc2)n1 70838820 FBCAMSDLCIXBKP-UHFFFAOYSA-N 209.249 1.850 0 40 BDAB CC(C)(C)OC(=O)NCC[C@H]1CCNC1 72194417 OWGYHEOEGOLPEK-SECBINFHSA-N 214.309 1.511 0 40 BDAB in-vitro Cc1ccccc1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 97009375 ACDCIGNJWLEXTH-MNOVXSKESA-N 247.294 1.978 0 40 BDAB CCn1ccc(C(=O)Nc2ccon2)n1 27971211 XZICPYBKBMGOPU-UHFFFAOYSA-N 206.205 1.143 0 40 BDAB Cc1noc([C@H]2CCCN(c3cnccn3)C2)n1 72381608 KFKOWVDDMCZXQK-JTQLQIEISA-N 245.286 1.552 0 40 BDAB CCS(=O)(=O)C[C@@H](C)NCC1CCCCC1 95973163 KGDAMXCBTSSGFW-LLVKDONJSA-N 247.404 1.980 0 40 BDAB C1CNCCNCCSCCCSC1 68604721 OLBGAVSLCWFXMA-UHFFFAOYSA-N 234.434 1.426 0 40 BDAB CN(C)c1nc(C(=O)O)cc(-c2ccccc2)n1 20264838 MKNOHEQJJUWMPG-UHFFFAOYSA-N 243.266 1.908 0 40 BDAB CC[C@H]1CCCCN1C(=O)c1cc(N)nn1C 408717262 XPQPRWULYMIDBL-VIFPVBQESA-N 236.319 1.407 0 40 BDAB COCC(=O)NCCSCc1ccccc1 60906741 ZQBIKKDOBVFSQD-UHFFFAOYSA-N 239.340 1.682 0 40 BDAB CCS[C@@H]1CC[C@H](N(C)C[C@@H](O)COC)C1 127222515 ARZZJJLKSVCRRZ-QJPTWQEYSA-N 247.404 1.600 0 40 BDAB CC(C)n1cc(CN(C)C[C@@H](C)O)cn1 187822806 DCDNOAOIBFINJH-SNVBAGLBSA-N 211.309 1.277 0 40 BDAB NC[C@@H](N)c1cc(Br)ccc1F 35677053 GGKNULBCXWRZNY-MRVPVSSYSA-N 233.084 1.547 0 40 BDAB Cc1nccc([C@]2(C)CCCN(C)C2)n1 72381263 CDKGVDYQBFPASO-GFCCVEGCSA-N 205.305 1.768 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@H]2CNC[C@H]21 36236619 KJKZPMNYAVKWSB-CMPLNLGQSA-N 234.274 1.260 0 40 BDAB CCOC(=O)[C@H]1CCCC12OCCO2 38996755 ATCDTZUOROSQQZ-MRVPVSSYSA-N 200.234 1.093 0 40 BDAB CNC(=O)c1nc(-c2cccc(N)c2)oc1C 72208496 ZLSKKNZRRNIIFQ-UHFFFAOYSA-N 231.255 1.592 0 40 BDAB CCN(Cc1ccccc1)[C@H]1CCN(CCO)C1 79414172 VGMOOKQYMFPMTM-HNNXBMFYSA-N 248.370 1.575 0 40 BDAB O=C(Nc1ccnc(Cl)c1)[C@@H]1CCCO1 75282799 FRWKNBQMQWDVAV-QMMMGPOBSA-N 226.663 1.853 0 40 BDAB Cc1nc2ncnc(N3CCC[C@H](C)C3)c2[nH]1 41121356 CEZPTKBQBHGSFI-QMMMGPOBSA-N 231.303 1.898 0 40 BDAB Nc1nc(CN2CCC(C(=O)O)CC2)cs1 43830363 XKKLTYAQHRCKOZ-UHFFFAOYSA-N 241.316 1.022 0 40 BDAB CCNC(=O)CN(CC)Cc1cccc(C)c1 48364760 HVVYQJRTXXLYRM-UHFFFAOYSA-N 234.343 1.953 0 40 BDAB Cc1ccc2c(c1)[C@@H](C(=O)O)NC[C@H]2C 82783528 KPXOBXWKEXRUIY-KCJUWKMLSA-N 205.257 1.827 0 40 BDAB CCOC(=O)C1CCN(c2cccnc2)CC1 82714253 QOIQAQABPYFVQV-UHFFFAOYSA-N 234.299 1.861 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1cccc(F)c1 96519423 ROLGSFNKIIJAEQ-LDYMZIIASA-N 246.303 1.682 0 40 BDAB CCOC(=O)c1cncn(CC2CCC2)c1=O 96494648 NCRNNKBZQBXKNQ-UHFFFAOYSA-N 236.271 1.220 0 40 BDAB C[C@@H]1C[C@@H](c2ccccc2F)N(CC(N)=O)C1 98015862 KHVZQBBKGZWEEO-SKDRFNHKSA-N 236.290 1.694 0 40 BDAB Cc1nc([C@@H]2CCCNC2)cc2cncn12 257319378 VSDPNTPNLOWBPP-SNVBAGLBSA-N 216.288 1.505 0 40 BDAB COc1cc(F)cc(C(=O)COC(C)=O)c1 382674551 KVVQEGFYSLYJLT-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB CN(C)CCN(C)C(=O)NCCC1CCCC1 83851006 BWFXUXGIKSXHFF-UHFFFAOYSA-N 241.379 1.770 0 40 BDAB O=C(NC1CC1)N1CC[C@]2(CCCO2)C1 96051041 WRHYWUCJTIQXSP-LLVKDONJSA-N 210.277 1.113 0 40 BDAB Cc1cncc(NC[C@@H](C)CN2CCCC2)n1 97104572 CQRLBTFLCYHYNC-LLVKDONJSA-N 234.347 1.929 0 40 BDAB CC(C)[C@@H]1CN(C)CCN1Cc1ccnn1C 97139291 OUQWWFLXFIRWGA-ZDUSSCGKSA-N 236.363 1.192 0 40 BDAB Cc1cc(C=O)c(C)n1CCN1CCOCC1 19434322 QWLYDRSDAWRCRH-UHFFFAOYSA-N 236.315 1.250 0 40 BDAB OC[C@@]12CCC[C@H]1CN(c1ncccc1F)C2 1888843615 HGMYKKVVMHMSAW-GWCFXTLKSA-N 236.290 1.820 0 40 BDAB Cn1cc(CNCc2cccnc2)cn1 11920303 SAIQVJAEEZNICK-UHFFFAOYSA-N 202.261 1.105 0 40 BDAB CCOC(=O)c1c[nH]c(-c2ccccn2)nc1=O 13469752 JGPXJFJTKJTIFZ-UHFFFAOYSA-N 245.238 1.009 0 40 BDAB Clc1ccc(OC2CCOCC2)nn1 40992908 HDDUNLLTIWGKIY-UHFFFAOYSA-N 214.652 1.688 0 40 BDAB Cc1nn(Cc2cccnc2)c(C)c1N 19869438 UIMFBWZYLVYWGL-UHFFFAOYSA-N 202.261 1.525 0 40 BDAB COc1ccc2c(c1)CC[C@@H](CC(=O)O)C2=O 34091751 SMXYHTZAHLNPIV-VIFPVBQESA-N 234.251 1.915 0 40 BDAB CNC(=O)[C@H]1CCCCN1C(=O)c1ccoc1 33212548 JWAGUJKBSOOFJR-SNVBAGLBSA-N 236.271 1.020 0 40 BDAB O[C@@H]1CCN(Cc2cn[nH]c2)C2(CCC2)C1 660835498 KLBLZZMOBFYBPO-LLVKDONJSA-N 221.304 1.289 0 40 BDAB CCOC(=O)C(=O)Nc1ccc2nccnc2c1 82278462 BYAVQTIJVSJNMS-UHFFFAOYSA-N 245.238 1.131 0 40 BDAB CC(C)[C@@H]1CN(Cc2cnn(C)c2)CCO1 95465898 BDKRFFYBFPSCKT-LBPRGKRZSA-N 223.320 1.277 0 40 BDAB Cc1c(N)cccc1NC(=O)[C@H]1CCCO1 20157048 HIEKTYBASQSBFG-LLVKDONJSA-N 220.272 1.695 0 40 BDAB O=c1cc(C(F)(F)F)[nH]c2nccn12 100803513 AHBALWJGAYEJNV-UHFFFAOYSA-N 203.123 1.041 0 40 BDAB Cc1cnn(Cc2ccc(C(=O)O)cc2)c1 20426983 DWASYAJWEIJMHH-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB CN1CCN(C(=O)Oc2ccccc2)CC1 20432247 CRWWKRSKUAYPCD-UHFFFAOYSA-N 220.272 1.433 0 40 BDAB in-vitro COc1cc(N)cc2sc(NC(C)=O)nc12 321743 ZGSYMYOABJYXAL-UHFFFAOYSA-N 237.284 1.846 0 40 BDAB Cc1ccc([C@@]2(C)NC(=O)NC2=O)c(C)c1 22215120 YZNZRMCEURBFOR-GFCCVEGCSA-N 218.256 1.358 0 40 BDAB in-vitro CO[C@@]1(C)CNc2ccccc2C(=O)N1 150780 ZRLHEEAZCRPXKQ-NSHDSACASA-N 206.245 1.205 0 40 BDAB COc1ccc(C(=O)N2CCCCCCC2)nn1 78031772 KDSGEHYTBYCGBZ-UHFFFAOYSA-N 249.314 1.892 0 40 BDAB CC/C=C(/C)C(=O)N1CCNC(=O)[C@@H]1CC 78534971 VOUIRQQUNPATQJ-MBACFSSFSA-N 224.304 1.080 0 40 BDAB CCOC(=O)NCC(=O)NCc1cccs1 42381544 QZNJWQWAFMAYRC-UHFFFAOYSA-N 242.300 1.110 0 40 BDAB CN(C[C@H]1CCCCO1)c1ccc(N)nc1 42463782 YDTROSYUEGPOPD-LLVKDONJSA-N 221.304 1.669 0 40 BDAB OC[C@@H]1CO[C@@H](c2ccc(Cl)cc2)O1 1719249 RHBAZZVEYQNXPQ-NXEZZACHSA-N 214.648 1.746 0 40 BDAB O=C(O)c1cc(F)c(N2CCOCC2)cc1F 98210485 FHZWGXCSLFMTNO-UHFFFAOYSA-N 243.209 1.500 0 40 BDAB OC1(CNCCn2cccn2)CCCCC1 42540704 FQQGYICOIUPJQG-UHFFFAOYSA-N 223.320 1.168 0 40 BDAB O=C(NCCc1ccccn1)Nc1nccs1 42738094 PVRIXXNRSUKIJC-UHFFFAOYSA-N 248.311 1.902 0 40 BDAB Cc1cc(CNC(=O)c2cnn(C)c2)ccc1F 10552269 YLQLNLYDNGFTFV-UHFFFAOYSA-N 247.273 1.798 0 40 BDAB COc1cccc(-n2cnc3c(=O)[nH]cnc32)c1 8626754 CUNGREVNBGJOIF-UHFFFAOYSA-N 242.238 1.117 0 40 BDAB C=CC(=O)N1CCC[C@H](CCC(=O)O)C1 43589749 DYKDUKSRFCLNSL-SECBINFHSA-N 211.261 1.276 0 40 BDAB Cc1cc2c(cc1N)=N[C@@H](c1ccc(F)cc1)N=2 103533571 GBSWIUBSRXFJOX-AWEZNQCLSA-N 241.269 1.668 0 40 BDAB CO[C@@]12C=CC=C[C@H]3C=C[C@H]1NC(=O)[C@@]32C 104281004 IUBJEMUJGXQKKV-YGNMPJRFSA-N 217.268 1.188 0 40 BDAB CCCS(=O)(=O)N(C)c1cccnc1OC 95984147 QXTJTKMZETVBKG-UHFFFAOYSA-N 244.316 1.266 0 40 BDAB CCCCOC[C@H](O)CNCc1ccccc1 26897765 DPZSYOLTDCJNES-CQSZACIVSA-N 237.343 1.954 0 40 BDAB C[C@@H](N)c1nc(COc2ccccc2)n[nH]1 61843881 OWNNAIWHGTUQHC-MRVPVSSYSA-N 218.260 1.403 0 40 BDAB COc1cccc(N2CC[C@@H](CN)C2)c1 11891660 IVKRKJIBAHHXRF-JTQLQIEISA-N 206.289 1.480 0 40 BDAB in-vitro CC1(C)NC(=O)N(c2ccccc2)C1=N 27755633 OOHJEZDNDDMHMG-UHFFFAOYSA-N 203.245 1.972 0 40 BDAB O=C(O)[C@@H]1CC(c2cc(F)ccc2F)=NO1 37228339 WBPMJYDOICNNEP-VIFPVBQESA-N 227.166 1.542 0 40 BDAB in-vitro Nc1nc(Cc2ccc(Cl)cc2)n[nH]1 3723264 HRXVTAQNGSMMTC-UHFFFAOYSA-N 208.652 1.631 0 40 BDAB O=C(O)c1cc([S@@](=O)O)c(F)cc1Cl 39042323 CMLOVYXBNJDKEF-UHFFFAOYSA-N 238.623 1.758 0 40 BDAB COc1ccc(N2C[C@@H](CN)CC2=O)cc1 6018313 IQCQAUGHRIVTBI-SECBINFHSA-N 220.272 1.007 0 40 BDAB in-vitro CC[C@@H](C(=O)Nc1cc(C)ccn1)N(C)C 84718739 CSNASPQSYAAEIN-JTQLQIEISA-N 221.304 1.669 0 40 BDAB Cc1nnnn1CCN(C)c1ccccc1 95431606 ZNOJWQVYQVPIMB-UHFFFAOYSA-N 217.276 1.118 0 40 BDAB O=C(COCC(F)(F)F)N1CCSCC1 65612277 DZNGZRORFLFMOJ-UHFFFAOYSA-N 243.250 1.141 0 40 BDAB O=C(NC=C(Cl)Cl)N1CCOCC1 4530624 MULLSXKBDGYSQV-UHFFFAOYSA-N 225.075 1.305 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)n1C 70076538 IVEFZAOIRNPYBZ-UWVGGRQHSA-N 235.331 1.156 0 40 BDAB C[C@@H]1COCCN1Cc1cn2ccccc2n1 69464315 RDNAOZUGAAFNAV-LLVKDONJSA-N 231.299 1.555 0 40 BDAB COc1cccc(CO[C@@H](C)C(=O)N2CCC2)c1 71906557 DHTZSWQFECTRQC-NSHDSACASA-N 249.310 1.833 0 40 BDAB C[C@@H](C(=O)N1CCCC1)N(C)C[C@@H]1CCCO1 69925668 GSPGUBOSBNAXOX-RYUDHWBXSA-N 240.347 1.108 0 40 BDAB OCCNc1ccc(-c2ccccc2)nn1 74941746 OZOHDKFTEWIBOO-UHFFFAOYSA-N 215.256 1.548 0 40 BDAB O=C(C[C@H]1CCCO1)NC[C@H]1CCCS1 89598125 GELDRUXIRGMGMJ-NXEZZACHSA-N 229.345 1.567 0 40 BDAB CC[C@H](C)[C@H](N)CN(C)CCc1ccncc1 39794735 MSXXWKCWHXGNDA-GXTWGEPZSA-N 235.375 1.929 0 40 BDAB CCOc1ccc([C@H](C)NCCN)cc1 37712455 UDFBRWRYNHIEHI-JTQLQIEISA-N 208.305 1.695 0 40 BDAB COC(=O)[C@H](O)c1ccc(Br)cc1 34320157 RRQIRYOPPDMWPF-MRVPVSSYSA-N 245.072 1.656 0 40 BDAB CN(c1cnc2ccccc2n1)[C@H]1CCC[C@H]1O 343280482 GHIISFUHEUKMJB-QWHCGFSZSA-N 243.310 1.979 0 40 BDAB COCCNC(=O)c1c(C)noc1C(C)C 21555384 UNGAJBYEZCVZGB-UHFFFAOYSA-N 226.276 1.483 0 40 BDAB Cc1ccccc1NC(=O)c1cc(N)n[nH]1 70646841 UDINJOOOHPMIGB-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB COC(=O)Cc1nnc(-c2sccc2C)o1 70451581 QLNIZRFEBWACRW-UHFFFAOYSA-N 238.268 1.822 0 40 BDAB CCCC[C@@H]1C[C@H](O)CN1CCOCC 217881387 CVWULBIVPMKHKA-NEPJUHHUSA-N 215.337 1.648 0 40 BDAB O[C@@H]1CCCN(c2ccc(Cl)cn2)C1 40452419 VNWLTGNREQVRIZ-SECBINFHSA-N 212.680 1.696 0 40 BDAB OC1(Cc2cccc(Cl)c2)CCNCC1 41246453 PKPWMGLMTRZDRJ-UHFFFAOYSA-N 225.719 1.997 0 40 BDAB c1cc(-n2cnnc2)ccc1N1CCOCC1 45958075 NSMHJBXUJAALRU-UHFFFAOYSA-N 230.271 1.104 0 40 BDAB CNc1ncc2c(n1)CN(Cc1ccco1)C2=O 46087673 TVJINCRXCCOHHN-UHFFFAOYSA-N 244.254 1.267 0 40 BDAB Nc1c(F)ccc2ccc(C(=O)O)nc12 85399885 SZTDYHOMDPDGOL-UHFFFAOYSA-N 206.176 1.654 0 40 BDAB Cc1ccc(CNC[C@H]2CCCN2)cc1 41213131 SXANIIIGZZUZJR-CYBMUJFWSA-N 204.317 1.837 0 40 BDAB CC(C)N1CCC[C@H](Nc2cnn(C)c2)C1=O 96003871 WJXRAJLNPWVQPX-NSHDSACASA-N 236.319 1.231 0 40 BDAB CCS[C@H]1CC[C@@]1(O)CNC(=O)C=C(C)C 96450747 JOZHBIZXYWFNTI-CMPLNLGQSA-N 243.372 1.715 0 40 BDAB OCc1nnc(S)n1Cc1ccccc1 96530442 ZDUGGSAGMWGZSZ-UHFFFAOYSA-N 221.285 1.107 0 40 BDAB COC(=O)Cc1c(F)ccc(F)c1F 95731190 UAOLZEGZCHGTIG-UHFFFAOYSA-N 204.147 1.819 0 40 BDAB CCOC(=O)c1ccc(OC)cc1CN(C)C 95634602 ZYBOCXIYKZEXBO-UHFFFAOYSA-N 237.299 1.934 0 40 BDAB COC(=O)c1cc(Cn2ccc(C)n2)oc1C 97230875 DPLFJZBRGXYTLW-UHFFFAOYSA-N 234.255 1.928 0 40 BDAB COCc1nc2n(n1)[C@@H](c1ccco1)C[C@H](C)N2 95475423 BLLQBITXBZRZDC-DTWKUNHWSA-N 248.286 1.811 0 40 BDAB CCN1CCO[C@](C)(c2n[nH]cc2C)C1 257288015 PSLAVLJZHGYSSW-NSHDSACASA-N 209.293 1.285 0 40 BDAB c1cnc(N2CCC(c3cnccn3)CC2)nc1 257320258 VVYOXUGGWPORJZ-UHFFFAOYSA-N 241.298 1.651 0 40 BDAB Cc1cc(C)nc(N2CCN(C3CCC3)CC2)n1 264957041 MMMBHWURZBHFAZ-UHFFFAOYSA-N 246.358 1.768 0 40 BDAB Nc1n[nH]c2ccc(Br)nc12 722662787 CFPPOKSEWZLWNN-UHFFFAOYSA-N 213.038 1.303 0 40 BDAB CN(Cc1nc2c(o1)CCCC2)[C@@H]1CCOC1 878083659 CIVGDFRPVSLUGC-SNVBAGLBSA-N 236.315 1.774 0 40 BDAB C[C@@H]1CN2CCC[C@H]2CN1Cc1ccoc1 72397539 MRBHYZJKKSJHFW-YPMHNXCESA-N 220.316 1.948 0 40 BDAB CC(C)C(=O)CNC(=O)[C@@H](O)c1ccccc1 135128248 CGWSCSQMFQYBAI-LBPRGKRZSA-N 235.283 1.061 0 40 BDAB Cc1nc(Cl)cc(S[C@H](C)CO)n1 78676093 GGSRKCUMASSRLO-RXMQYKEDSA-N 218.709 1.911 0 40 BDAB Cc1cccc2c(N3CC[C@@H](O)C3)ncnc12 79112697 AQVOMMJVSZJJOI-SNVBAGLBSA-N 229.283 1.509 0 40 BDAB CC(C)OC[C@H](O)CN[C@@H](C)C(C)(C)C 89887791 VREVIQZMKZVJKW-WDEREUQCSA-N 217.353 1.797 0 40 BDAB CC1=CC(=O)N(c2cccnc2Cl)C1=O 162551 VIUMHMCRZQSQJQ-UHFFFAOYSA-N 222.631 1.555 0 40 BDAB Cc1cc(N2C[C@H]3C[C@H]2CO3)nc(C2CC2)n1 363681158 UHWVIBUETZORNO-WDEREUQCSA-N 231.299 1.640 0 40 BDAB N[C@@H]1CCC[C@H]1Oc1ccc(C2CC2)nn1 1888834137 TVKIDFAOHMCQJK-MWLCHTKSSA-N 219.288 1.613 0 40 BDAB CC1=NN(C(=O)c2ccccn2)[C@@](C)(O)C1 5232382 AWFJZMLJHSQWKA-NSHDSACASA-N 219.244 1.012 0 40 BDAB CCCCS(=O)(=O)C[C@@H](O)c1ccccc1 5784125 XUIVJJXZUYRRQH-GFCCVEGCSA-N 242.340 1.935 0 40 BDAB O=C(O[C@H]1C=C[C@H]2CO[C@@H]1O2)c1ccccc1 12375930 PCUIWYHIKRMCJR-GMXVVIOVSA-N 232.235 1.523 0 40 BDAB COC(=O)c1ccc([N+](=O)[O-])c(F)c1F 396122646 XGJNKHWBBSJFGB-UHFFFAOYSA-N 217.127 1.660 0 40 BDAB C[C@H](CCc1ccccc1)NS(C)(=O)=O 2772449 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COc1ccc2c(c1)[C@](C)(C(N)=O)CCC2 1615622 IQQIGFUFMVHXPA-CYBMUJFWSA-N 219.284 1.775 0 40 BDAB CC(C)[C@@H]1c2ccccc2C(=O)[C@H]1C(N)=O 1700929 WZBUQAGZTHTMEN-MNOVXSKESA-N 217.268 1.724 0 40 BDAB COC(OC)[C@@]1(C)CC[C@@H](C)[C@@H](OC)O1 4782979 HYZFNYVRJLIFGQ-WCABBAIRSA-N 218.293 1.783 0 40 BDAB C[C@@H](NC(=O)c1ccn(C)n1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101528050 ANPHWNBZBUNESB-KKOKHZNYSA-N 247.342 1.975 0 40 BDAB CS[C@H](C)C(=O)N(C)Cc1ccco1 42997940 MRHLNJLYVGKKTA-MRVPVSSYSA-N 213.302 1.990 0 40 BDAB C[C@@H]1CCCN(C(=O)Nc2nncs2)C1 43130587 AZZCUPLQBDKUNN-SSDOTTSWSA-N 226.305 1.802 0 40 BDAB CCOC(=O)CS[C@H](C)C(=O)OCC 43638344 BNZQBQIWVDXJOJ-SSDOTTSWSA-N 220.290 1.234 0 40 BDAB C[C@H]1C[C@@H](C)CN(Cc2nnnn2C2CC2)C1 44069970 SQDGQBOCNMMXTL-AOOOYVTPSA-N 235.335 1.486 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)C1CCNCC1 35689657 KREFOLREHRBMLM-VIFPVBQESA-N 228.336 1.899 0 40 BDAB in-vitro COc1ccc(F)c(NCc2cnnn2C)c1 95448801 FCUXPHZNHPSWDM-UHFFFAOYSA-N 236.250 1.575 0 40 BDAB COc1ccc(NC(=O)N[C@@H](C)CO)cc1F 57756373 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CC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1 47240293 LDONAKYWXMBVBA-GHMZBOCLSA-N 248.238 1.493 0 40 BDAB O=C(O)c1cccnc1NC[C@H]1CCCO1 12474673 BQBWXSICGUBTLT-MRVPVSSYSA-N 222.244 1.371 0 40 BDAB CCOC1=C(c2ccccc2)C(=O)NC1=O 1760312 OPJZJHGXGWFRPS-UHFFFAOYSA-N 217.224 1.091 0 40 BDAB CCCN(C)CC(=O)NCc1ccco1 47706296 YYPSZXATXJFING-UHFFFAOYSA-N 210.277 1.238 0 40 BDAB Oc1nc(=S)nc2ccc(Cl)cn12 3134605 NHAMAXZUHBEIFL-UHFFFAOYSA-N 213.649 1.818 0 40 BDAB CC(=O)OC[C@@H]1C[C@H]2C[C@@H]1[C@H](OC(C)=O)C2 4972841 BKOAKCPFAVJOOS-FIQHERPVSA-N 226.272 1.527 0 40 BDAB Cc1cs/c(=N\Cc2cccnc2)n1C 104211354 ZAODQVCGPFKGTM-QBFSEMIESA-N 219.313 1.891 0 40 BDAB CNC(=N)NC12CC3CC(CC(C3)C1)C2 34816708 CKQNAKIUSITMKJ-UHFFFAOYSA-N 207.321 1.699 0 40 BDAB CCn1cc(CNC[C@@H]2CCCO2)cn1 50539441 AUPZYIHGKKBZJG-NSHDSACASA-N 209.293 1.172 0 40 BDAB COc1cccc([C@H]2CCCNC2=O)c1 57493038 NRMHCUWMCFNRNG-LLVKDONJSA-N 205.257 1.689 0 40 BDAB CCNC(=O)c1cc(Br)c[nH]1 35180146 IPFQMJZYLOGVGC-UHFFFAOYSA-N 217.066 1.527 0 40 BDAB COC1CCN(c2nc(N)cs2)CC1 103694629 WRWRPFBWVPGHOD-UHFFFAOYSA-N 213.306 1.341 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)NC1CC1 44444242 QDWFOLORIUEFGW-MRVPVSSYSA-N 208.261 1.672 0 40 BDAB COC[C@H](C)NC(=O)c1cc(F)ccc1OC 27473459 WIUZPRZUALWMRO-QMMMGPOBSA-N 241.262 1.599 0 40 BDAB Cc1noc([C@H](C)N2CCSCC2)n1 44950582 AKISZZDNWRDVME-ZETCQYMHSA-N 213.306 1.488 0 40 BDAB CCC[C@@H](C)C(=O)NCc1c[nH]nc1C 37990360 CZJRGVXQGPORPZ-MRVPVSSYSA-N 209.293 1.771 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccc(CO)cc1 22016402 QXLKIICPSJEAMM-LBPRGKRZSA-N 235.283 1.321 0 40 BDAB CC(C)CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 2570802 MQZLINDXEIXGOM-YTWAJWBKSA-N 237.299 1.282 0 40 BDAB CC[C@@H](N)Cc1cc(OC)ccc1OC 29392698 BGWUWDWDTLZQAZ-SNVBAGLBSA-N 209.289 1.984 0 40 BDAB C[C@@H](O)CNCCNCc1cccc(Cl)c1 22074865 HAJZPFSRNPYYRZ-SNVBAGLBSA-N 242.750 1.400 0 40 BDAB NCc1cccn(-c2ccccc2)c1=O 62198789 GEMNNWBEIFRQDN-UHFFFAOYSA-N 200.241 1.296 0 40 BDAB Cc1cc(N2CCOCC2)ccc1C=O 4245475 OROMOWYDPKSFCT-UHFFFAOYSA-N 205.257 1.644 0 40 BDAB Cc1nc(S[C@H](C)C(N)=O)c2ccccc2n1 4240237 WRKSCZXHQOEFRX-SSDOTTSWSA-N 247.323 1.904 0 40 BDAB Cc1cc(=O)n(-c2cccc(C(=O)O)c2)[nH]1 5697443 LTVXKUPVECLNQE-UHFFFAOYSA-N 218.212 1.172 0 40 BDAB CCOC[C@@H](O)CNCc1ccccc1 26897923 OARCYTVXLKTLPD-LBPRGKRZSA-N 209.289 1.174 0 40 BDAB COc1cc([C@H](C)N)ccc1OCCO 19966587 QSNUDGAAHBRPNA-QMMMGPOBSA-N 211.261 1.086 0 40 BDAB in-vitro CS(=O)(=O)N[C@@H]1CCc2ccc(F)cc21 69738262 QMNXDCRIDPNPBA-SNVBAGLBSA-N 229.276 1.362 0 40 BDAB Cc1nc2c3ccccc3nc(O)n2n1 8673173 PDPQZGXLYBPJGK-UHFFFAOYSA-N 200.201 1.292 0 40 BDAB C[C@@H](O)[C@H]1CCCCN1Cc1cccnc1 69814875 PSGAHSBNYBHBII-DGCLKSJQSA-N 220.316 1.817 0 40 BDAB CC(C)Cn1ncnc1COC(=O)c1ccco1 97050264 STRNUWLYTAKVJI-UHFFFAOYSA-N 249.270 1.884 0 40 BDAB NC(=O)N1CCCN(CC2CCCC2)CC1 98009967 VLKYVIUGMRILSZ-UHFFFAOYSA-N 225.336 1.263 0 40 BDAB NC(=O)CN(CC1CC1)c1ccccc1 89841182 KLUNUQLIVNMMOU-UHFFFAOYSA-N 204.273 1.388 0 40 BDAB CC(=O)[C@](C)(O)[C@@H]1COc2ccccc2O1 22113426 IZCJCIVGLVYRLP-RYUDHWBXSA-N 222.240 1.166 0 40 BDAB C[C@H](Oc1cccc(N)c1)C(=O)NC(C)(C)C 20388525 XSJKZZIGECRTOV-VIFPVBQESA-N 236.315 1.951 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N(C)C)cc1 32971895 RFACCMFNOXHUIL-CABZTGNLSA-N 246.310 1.983 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@H]2CCC[C@@H]21 1554770601 JOCXFHAYSWYBDR-IUCAKERBSA-N 225.288 1.975 0 40 BDAB C[C@H](c1ccccn1)N1CCC(CO)CC1 72203921 WYZMMHCFCIVGAY-LLVKDONJSA-N 220.316 1.847 0 40 BDAB Nc1cc2c(cc1OC1CCC1)OCO2 217726085 FKLREBAZKXMRMG-UHFFFAOYSA-N 207.229 1.929 0 40 BDAB Cc1cc(C(=O)N2CCCS2(=O)=O)c(C)o1 75809392 XFLUBPUHQLBDOQ-UHFFFAOYSA-N 243.284 1.072 0 40 BDAB C[C@](O)(CNC(=O)c1ccsc1)C1CC1 62021567 LDHMAPIMOZVLIJ-NSHDSACASA-N 225.313 1.639 0 40 BDAB COC1=Nc2ccccc2N2CCN=C12 31778230 KCSSTCUCYHIEQD-UHFFFAOYSA-N 201.229 1.595 0 40 BDAB COC(=O)c1ccc(C)cc1OCC(=O)O 217374464 UAXWWNIRUHSJKD-UHFFFAOYSA-N 224.212 1.245 0 40 BDAB O=C1NC[C@@H](Cc2ccc(CO)s2)CO1 218691873 DHZXKYSLLPMQNR-SSDOTTSWSA-N 227.285 1.139 0 40 BDAB COc1ccccc1N[C@@H]1CCC[C@H]1N 218875920 UKTIJZJXZYPQDB-NXEZZACHSA-N 206.289 1.987 0 40 BDAB COc1ccc(-c2cn[nH]c2C(=O)O)cc1 75395077 PEGBIINWSZRAKN-UHFFFAOYSA-N 218.212 1.784 0 40 BDAB CCOC(=O)COc1ccc2ccc(=O)[nH]c2c1 72220898 LKFGGCSTFPYZTH-UHFFFAOYSA-N 247.250 1.470 0 40 BDAB Cn1ccnc1CN1CCCC[C@@H]1c1cc[nH]n1 72381905 KOMLXGVVXQQJDL-GFCCVEGCSA-N 245.330 1.870 0 40 BDAB N[C@H]1CCCN(c2ncnc3ccccc23)C1 41030325 GTWKDONDLFHLMN-JTQLQIEISA-N 228.299 1.557 0 40 BDAB CN(C)CCCN1CCN[C@@H]2CCCC[C@@H]21 225711947 YPIRJMMOVGXRPY-OLZOCXBDSA-N 225.380 1.155 0 40 BDAB CC(C)(C)CNC(=S)Nc1ncccn1 225216536 BXKRBURZVFCGQN-UHFFFAOYSA-N 224.333 1.809 0 40 BDAB C[C@H](O)[C@H](C)S[C@@H]1C[C@@H](C)OC1=O 195531036 MOEAFLAZZGOFBL-VGRMVHKJSA-N 204.291 1.193 0 40 BDAB O=C(O)c1cnn(-c2cccc(F)c2)c1 49456097 BMRRLHHPLUQWMN-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB O=C(Nc1ccccc1-n1cnnn1)C1CCC1 47327432 YDHQNVHIFLVCFO-UHFFFAOYSA-N 243.270 1.401 0 40 BDAB NC(=O)CC1CCN(C[C@@H]2CCCCO2)CC1 48025387 SZRZIBIJMKLZIL-LBPRGKRZSA-N 240.347 1.143 0 40 BDAB Cc1csc(Cn2cc(C(=O)O)cn2)n1 87391565 CSBJGJUZAVETID-UHFFFAOYSA-N 223.257 1.395 0 40 BDAB CCc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1 143103667 XLLJTIZBEFAZRQ-WDEREUQCSA-N 214.268 1.719 0 40 BDAB COC(=O)[C@]1(C)C[C@H](CO)[C@H](c2ccccc2)N1 91243670 KKSBHAPHMQGUMS-DYEKYZERSA-N 249.310 1.261 0 40 BDAB CCc1noc(-c2ccc(C(N)=O)cc2)n1 95215822 SEMSGYCWKJZFGJ-UHFFFAOYSA-N 217.228 1.398 0 40 BDAB COC(=O)c1ccc2c(c1)CNCC2(C)C 91351961 FSAJTDDFQDJQIP-UHFFFAOYSA-N 219.284 1.854 0 40 BDAB COCCN1CCC[C@H]1c1nc(C)c[nH]1 257264752 LVXDBRAOKLPKMX-JTQLQIEISA-N 209.293 1.501 0 40 BDAB Cc1nn2cnnc2c(O)c1Cc1ccccc1 616567838 IZLXVFOARLEBED-UHFFFAOYSA-N 240.266 1.729 0 40 BDAB CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@@H]1CN 584905907 YKBUGEMRVHYICE-VIFPVBQESA-N 244.411 1.812 0 40 BDAB CCOCCCNC(=O)c1ccc(F)cc1 37485829 CDERFXWOOBZGIB-UHFFFAOYSA-N 225.263 1.982 0 40 BDAB CC(C)=CCn1ccn(C2CC2)c(=O)c1=O 1775985993 NRLXNEVFRDKABD-UHFFFAOYSA-N 220.272 1.311 0 40 BDAB Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C1CC1 49379212 BHGZLVSSGYOUHO-SSDOTTSWSA-N 221.304 1.624 0 40 BDAB Cc1ccc(CN2C[C@H](C(=O)O)CC2=O)o1 53035357 UAXFVPNLKXNIHZ-MRVPVSSYSA-N 223.228 1.021 0 40 BDAB CCn1c([C@H]2CCCNC2)n[nH]c1=S 57218746 DPMVMRWIEOONNX-ZETCQYMHSA-N 212.322 1.428 0 40 BDAB in-vitro Cc1ccc(O[C@H](C)C(=O)N(C)C)cc1 41391829 KASAOCYAUZIGHD-SNVBAGLBSA-N 207.273 1.851 0 40 BDAB COC(=O)[C@H](CN)Cc1ccc(Cl)cc1 95097690 DUZFSXMZMLULFP-VIFPVBQESA-N 227.691 1.630 0 40 BDAB CC(C)O[C@@H]1CNC[C@@H](CCC(=O)O)C1 95347938 LUXONEWMSJENFQ-UWVGGRQHSA-N 215.293 1.254 0 40 BDAB CC(C)(O)[C@@H]1CCCN1C[C@@H]1CCOC1 96485269 FYKVCLZELDVPPY-QWRGUYRKSA-N 213.321 1.258 0 40 BDAB CC(C)=CCN[C@H]1CCCC[C@@H]1C(N)=O 97103590 UXRQKNMFCSEDHW-QWRGUYRKSA-N 210.321 1.586 0 40 BDAB Cc1cnn(CC2CN(c3nnc(C)s3)C2)c1 1889077230 QHOOYFFUGSNRMZ-UHFFFAOYSA-N 249.343 1.488 0 40 BDAB NC[C@@H](CO)Cc1ccccc1C(F)(F)F 19390530 LKLSRQNEJKQAJZ-QMMMGPOBSA-N 233.233 1.815 0 40 BDAB in-vitro O=C(c1ccncc1)N1CC[C@@H](OCC2CC2)C1 257178669 GWAWGAHRHMBKQQ-CYBMUJFWSA-N 246.310 1.723 0 40 BDAB N#[N+]c1ccccc1-c1nc(N)nc(N)n1 5053097 XRFGEYIYKREURC-UHFFFAOYSA-N 214.212 1.188 0 40 BDAB O[C@H]1COC(C(F)(F)F)(C(F)(F)F)C1 5600690 SAJNNMQWEFIMCE-GSVOUGTGSA-N 224.100 1.631 0 40 BDAB CC(=O)OCC(=O)c1c(F)cccc1F 379803023 QZOGBVKKCYTNNO-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB Cc1cnc(-c2nc(C3CCNCC3)no2)cn1 19239044 CXAUCJUAXXEIDV-UHFFFAOYSA-N 245.286 1.302 0 40 BDAB O=C1N[C@@H](Cn2ccnc2)COc2ccccc21 19374613 CVZCLORFGJGOQQ-JTQLQIEISA-N 243.266 1.074 0 40 BDAB C[C@H](N)C(=O)NCc1cccc(C(F)(F)F)c1 19430040 VBCNXHQIPZRWSP-ZETCQYMHSA-N 246.232 1.669 0 40 BDAB O=C(c1ccc(F)cc1)N1CCC(O)CC1 19780640 DWEMLPXMOWMTEX-UHFFFAOYSA-N 223.247 1.423 0 40 BDAB [O-][N+]1=CC(c2ccccc2)=[N+]([O-])[C@@H]2CCCC[C@@H]21 169302066 HHSCFCYOSJBGHY-QWHCGFSZSA-N 244.294 1.892 0 40 BDAB CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1CO 200688099 QPSQTMVGFMODPI-SECBINFHSA-N 245.395 1.846 0 40 BDAB NC(=O)[C@@H]1CCN(C/C=C/c2ccc(F)cc2)C1 157169396 KQOYTHSIUBQRKP-YYRQZUAOSA-N 248.301 1.646 0 40 BDAB Cc1ccc(NC(=O)c2cc(O)ncn2)cc1F 225523954 ZAHBJFNBHLDERP-UHFFFAOYSA-N 247.229 1.882 0 40 BDAB Cc1ccc(F)cc1NC(=O)[C@@H]1CCC(=O)N1 33002185 UPSZBUWNOFFMRF-VIFPVBQESA-N 236.246 1.351 0 40 BDAB CN(C)c1ccc(NC(=O)c2ccco2)cn1 20371954 BFCWDHSUMPWGDE-UHFFFAOYSA-N 231.255 1.993 0 40 BDAB CC1(C)C[C@@](C)(Br)C(=O)O1 481519 CRJLLSDDOVOBHY-SSDOTTSWSA-N 207.067 1.866 0 40 BDAB CCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccc(C)cc1 22129945 NGKNKSOOFHUJQF-DGCLKSJQSA-N 247.294 1.989 0 40 BDAB Cc1nnc2n1CCN[C@H]2c1ccc(F)cc1 1857794629 FMIPOGIESXRHTG-NSHDSACASA-N 232.262 1.418 0 40 BDAB O=c1nc2sccn2c2ncccc12 93614 SJHWZBIFJPIWAL-UHFFFAOYSA-N 203.226 1.304 0 40 BDAB c1ccc2c(c1)CC[C@@H]2N1CCNCC1 22798680 PWOUAMWQYHOLIB-ZDUSSCGKSA-N 202.301 1.579 0 40 BDAB in-vitro O=C(Nc1nnc(C2CC2)s1)c1cnccn1 22738500 BLLGSUDXKGBWAD-UHFFFAOYSA-N 247.283 1.458 0 40 BDAB Cc1nn(C)c(C)c1CN1CCC[C@H](CN)C1 12357868 ARAUOPYWNGVLJW-GFCCVEGCSA-N 236.363 1.208 0 40 BDAB CN1CCCN(c2ccccc2CO)CC1 12370643 IYBDLMFCIKDQDV-UHFFFAOYSA-N 220.316 1.321 0 40 BDAB in-vitro C[C@@H](NC(=O)[C@@H]1C[C@@H]1C(=O)O)c1ccccc1 37517190 FNTNSZPLICLPHV-IEBDPFPHSA-N 233.267 1.585 0 40 BDAB CCC1([C@H](C)CC(C)C)C(=O)NC(=O)NC1=O 1481781 KXHLANWWTKSOMW-MRVPVSSYSA-N 240.303 1.431 0 40 BDAB CC(C)C[C@]1(C2CCCC2)NC(=O)NC1=O 1695231 GAWFYANFPSXPSQ-GFCCVEGCSA-N 224.304 1.801 0 40 BDAB CC(C)N(C(=O)c1ccc[n+](C)c1)C(C)C 1723648 MDXWUARASYRKJS-UHFFFAOYSA-N 221.324 1.770 0 40 BDAB CN(C)CCOc1cccc(CC(=O)O)c1 42417266 LWIXUAUAJKFCCX-UHFFFAOYSA-N 223.272 1.254 0 40 BDAB in-vitro Cc1cnc(NC(=O)C[C@H](C)CC(=O)O)s1 61834420 CNQNIGSEQXWGPM-LURJTMIESA-N 242.300 1.891 0 40 BDAB CC(C)Cn1nc(O)c2ccccc2c1=O 24013697 IYDISXQSLCXDJL-UHFFFAOYSA-N 218.256 1.758 0 40 BDAB O=C(O)C1=C[C@H]2C[C@H]1[C@@H]1C[C@@H](C(=O)O)C[C@@H]21 104145960 LQAQTVXMFLCODV-NXRLNHOXSA-N 222.240 1.374 0 40 BDAB CCOCC(=O)N1CCC(CCC(=O)O)CC1 50922464 OWWLCOXMKDGHLQ-UHFFFAOYSA-N 243.303 1.126 0 40 BDAB C[C@](O)(CNC(=O)CCc1ccccc1)C1CC1 62021586 LXQADEKWGQQOCF-HNNXBMFYSA-N 247.338 1.896 0 40 BDAB O=C(O)[C@@H]1C[C@H]2c3ccccc3N[C@H]2CN1 8436480 XNQLMEKQPNBFCY-LSJOCFKGSA-N 218.256 1.011 0 40 BDAB biogenic COC(=O)c1cnc(N2CCC[C@@H](C)C2)nc1C 8731932 OURHOCKNPOBHPB-SECBINFHSA-N 249.314 1.808 0 40 BDAB CCOC(=O)c1cnn(-c2ccc(N)cc2F)c1 8699961 YUPUGVIKFTWJCK-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB Cc1nonc1NC(=O)/C=C/c1ccco1 27664216 HPJJGMIENKKPLK-SNAWJCMRSA-N 219.200 1.623 0 40 BDAB CN(C(=O)CSCC(=O)O)c1ccccc1 3379317 NFMPZTXQFHPDNK-UHFFFAOYSA-N 239.296 1.467 0 40 BDAB Nc1ccc(SCCN2CCOCC2)nc1 37191782 UYUWDJGKZMFWKY-UHFFFAOYSA-N 239.344 1.088 0 40 BDAB COC1CCN(C2(CN)CCCC2)CC1 37265964 YKFGSRMKTUZEOE-UHFFFAOYSA-N 212.337 1.369 0 40 BDAB in-vitro COc1ccc(CNCc2cnc(N)nc2)cc1 62717391 LQOPFHLQPVIUOB-UHFFFAOYSA-N 244.298 1.357 0 40 BDAB O=C(NCCc1cccs1)c1ccc[nH]c1=O 13015893 LMFABCSFIAAXJZ-UHFFFAOYSA-N 248.307 1.409 0 40 BDAB C[C@@H](C(=O)N1CCSCC1)n1cccn1 49213809 BGOCIISAGCYINP-VIFPVBQESA-N 225.317 1.020 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)C1CCC1 22150212 GKNBMCJILWMJOO-VIFPVBQESA-N 211.261 1.252 0 40 BDAB CCS(=O)(=O)NCc1ccc(C)cc1 6048761 QQCHISUVOQBPGL-UHFFFAOYSA-N 213.302 1.434 0 40 BDAB O=C(Nc1ccnn1C[C@@H]1CCOC1)C1CCC1 65612923 WUMMINUYOHRWQU-JTQLQIEISA-N 249.314 1.658 0 40 BDAB CCCNC(=O)[C@H]1COc2ccccc2O1 4574876 ZEZQBOIAJDNFJL-LLVKDONJSA-N 221.256 1.353 0 40 BDAB CN1CCN(c2ccnc3ccccc23)CC1 6639098 ODBJBJTVNVZQJV-UHFFFAOYSA-N 227.311 1.987 0 40 BDAB O=C(Cc1ccccc1)NC1CCNCC1 5682265 VYVLKPHETCGCEA-UHFFFAOYSA-N 218.300 1.097 0 40 BDAB in-vitro CN1C(=O)C[C@@H](CO)[C@H]1c1cccc(Cl)c1 68576464 XYPXKAUXYJTSMD-JOYOIKCWSA-N 239.702 1.852 0 40 BDAB in-vitro CC(C)[C@@H](O)CNC(=O)CCC(F)(F)F 95429596 MMULSGJKOCBTBC-ZETCQYMHSA-N 227.226 1.462 0 40 BDAB Cc1nnnn1Cc1nc(C(C)(C)C)cs1 96467714 GRDNVBHWXCIESP-UHFFFAOYSA-N 237.332 1.784 0 40 BDAB COC(=O)[C@H](N)Cc1cccc(C(F)(F)F)c1 69553519 XDGIKINZWUTOBE-SECBINFHSA-N 247.216 1.748 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1cccc(NC(N)=O)c1 71833925 OVIHQMJQDCZLSJ-XVKPBYJWSA-N 233.271 1.772 0 40 BDAB C[C@@H]1CN(C(=O)c2cc(Cl)c[nH]2)CCO1 71892760 UWHQFYGPTPYCCY-SSDOTTSWSA-N 228.679 1.529 0 40 BDAB CCOc1ccccc1[C@H]1C[C@]1(N)C(=O)O 62712840 YEYJYENXNZRYFD-BXKDBHETSA-N 221.256 1.355 0 40 BDAB OC1(CNCC2(O)CCCCC2)CCCCC1 87029294 OIMAYGOGVWTUGW-UHFFFAOYSA-N 241.375 1.966 0 40 BDAB CCc1nnsc1C(=O)Nc1ccc(N)cn1 87443747 ABRLBTCTXAIIGE-UHFFFAOYSA-N 249.299 1.330 0 40 BDAB CO[C@@H](C)c1nc(C)c(C(=O)O)s1 72312207 MRPRAILKWZVBOV-YFKPBYRVSA-N 201.247 1.857 0 40 BDAB in-vitro COC(=O)c1cnc(NCc2cccnc2)cn1 95966805 NOGAAOPZEXPFQU-UHFFFAOYSA-N 244.254 1.270 0 40 BDAB CCCCC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 74998200 ZZYDQKIZKKLMMK-UHFFFAOYSA-N 247.298 1.663 0 40 BDAB CCn1nccc1C(=O)Nc1nc(C)cs1 27938728 OISJMSOUIOWNLN-UHFFFAOYSA-N 236.300 1.920 0 40 BDAB COCCOc1c(F)cc(C(=O)O)cc1F 63003923 CNJARJYMXLGARN-UHFFFAOYSA-N 232.182 1.688 0 40 BDAB O=S(=O)(NCc1ccccc1)C1CC1 38489932 ZOEKJXNQFQWCGI-UHFFFAOYSA-N 211.286 1.268 0 40 BDAB O=C(O)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1 38541107 AXMORFSBDKDFHD-APPZFPTMSA-N 228.631 1.609 0 40 BDAB Cc1nc(N2CCN(C)CC2)ccc1[C@@H](C)O 72224646 GZKPTESVGFGWDM-LLVKDONJSA-N 235.331 1.195 0 40 BDAB Cc1nn(C)c2c(NC[C@H]3CCCO3)ncnc12 32649420 PSNGAHIZROUZJV-SECBINFHSA-N 247.302 1.263 0 40 BDAB COc1cc(C2(N)CC2)cc(OC)c1OC 33487139 XOTJBTQRMZAQAL-UHFFFAOYSA-N 223.272 1.660 0 40 BDAB CN(C)c1ccc(-c2n[nH]c(N)n2)cc1 36906708 DXQNTCRBOOSBCS-UHFFFAOYSA-N 203.249 1.120 0 40 BDAB Cn1nc(-c2cccnc2)cc1C(=O)O 77606186 HWNNCNZULCEABI-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB O=C1NCCCN1c1cc(Cl)ccn1 36448831 MGGFPDMCHUMLCG-UHFFFAOYSA-N 211.652 1.655 0 40 BDAB NC[C@@H](N)c1cc(Cl)cc(Cl)c1 37424921 JLMCDYSDCCEFAP-MRVPVSSYSA-N 205.088 1.952 0 40 BDAB O=C(NCC(=O)C1CC1)c1ccccc1 72206819 QIXKXDIRZYVVCW-UHFFFAOYSA-N 203.241 1.396 0 40 BDAB CCc1cc(N)ccc1N1CCOCC1 214747177 RPPWMZDKLAXPTM-UHFFFAOYSA-N 206.289 1.668 0 40 BDAB COCC(=O)NCCCN(C)c1ccccc1 70242437 BJSIDVJSLMDYKN-UHFFFAOYSA-N 236.315 1.276 0 40 BDAB O[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439109 OWSZZEGXCVQSJM-JTQLQIEISA-N 234.303 1.012 0 40 BDAB O=C1COC[C@H](c2ccc(Cl)cc2)N1 222535377 AGRTXAHPPRVUDA-SECBINFHSA-N 211.648 1.528 0 40 BDAB O=C(NC[C@H](O)c1cccs1)c1ccco1 49828598 YUWMHYVNVNTYGL-QMMMGPOBSA-N 237.280 1.805 0 40 BDAB Cc1ccc(-c2noc(CCN)n2)c(C)c1 82369130 QBMNUNFAAWKWMM-UHFFFAOYSA-N 217.272 1.855 0 40 BDAB Cc1c(C(=O)O)c[nH]c(=O)c1Br 48623220 MEFLMWJJEOKZPA-UHFFFAOYSA-N 232.033 1.144 0 40 BDAB Cc1ccc(NC(=O)COCC2CC2)nc1 40535409 PQBLUMQMBOXUFY-UHFFFAOYSA-N 220.272 1.755 0 40 BDAB Cc1nc(CNC(=O)C2CCNCC2)cs1 41011249 WCQDMMJHNVFFLD-UHFFFAOYSA-N 239.344 1.067 0 40 BDAB COC(=O)c1coc(Cn2cc(C)cn2)c1 96428967 LJMARPFSGPVGEC-UHFFFAOYSA-N 220.228 1.619 0 40 BDAB CCOC(=O)C1(S(=O)(=O)CC)CC2(CC2)C1 96526993 SWCFSZJVLMZUBW-UHFFFAOYSA-N 246.328 1.297 0 40 BDAB NC[C@@H](O)COCc1ccc(F)c(Cl)c1 95096239 AHWXKFOZEIGQLX-MRVPVSSYSA-N 233.670 1.315 0 40 BDAB CSC1=NCCN1C(=O)CCc1cccnc1 96454389 VZKACTAWSPJQAG-UHFFFAOYSA-N 249.339 1.575 0 40 BDAB COC(=O)[C@]12CCc3ccccc3[C@@H]1O2 261507715 LNWGRJIAEKQATG-JQWIXIFHSA-N 204.225 1.616 0 40 BDAB Cc1nc(-n2nnnc2C)c2c(C)csc2n1 289590603 JKSMTVAIVWWKDA-UHFFFAOYSA-N 246.299 1.592 0 40 BDAB O=C1NCC[C@H]1n1cc(-c2ccsc2)nn1 641046269 SDQQYJZVWWABLJ-SECBINFHSA-N 234.284 1.068 0 40 BDAB CCC(=O)Nc1ccc(OC)cc1C(=O)OC 67553111 XBBBYGNKLGVMFW-UHFFFAOYSA-N 237.255 1.830 0 40 BDAB Nc1ccc(OC(F)F)c(C(=O)O)c1 37289720 JPBZGWQIUHEIPX-UHFFFAOYSA-N 203.144 1.568 0 40 BDAB in-vitro C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1F 48903220 NXEWLWPKZWJMII-ZCFIWIBFSA-N 235.255 1.575 0 40 BDAB CCC(CC)CN[C@@H]1CCN(C(=O)OC)C1 95973167 OFHAQYTVISGGTE-LLVKDONJSA-N 228.336 1.853 0 40 BDAB OC[C@]12CCC[C@@H]1CN(c1ncccc1F)C2 1888843617 HGMYKKVVMHMSAW-ZWNOBZJWSA-N 236.290 1.820 0 40 BDAB COC(=O)[C@@H]1C[C@H]1c1cccc(OC)c1 106931853 YJRXFFIVFRIGBJ-WDEREUQCSA-N 206.241 1.972 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2NCC(F)(F)[C@@H]21 306473817 VIGKFDIPOPFKMG-RNFRBKRXSA-N 234.246 1.213 0 40 BDAB O=C(CC1CC1)N1CC[C@H](Oc2ccncc2)C1 120641113 XNUNFYWTBOVQHT-ZDUSSCGKSA-N 246.310 1.861 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@H]1C(=O)O 250584271 DWQURXPFTPMSNN-HLTSFMKQSA-N 241.287 1.717 0 40 BDAB CCCC[S@](=O)c1snnc1C 5193521 UZQJYSZUYSSLTP-GFCCVEGCSA-N 204.320 1.754 0 40 BDAB CCCS(=O)(=O)Nc1ccc(C(=O)O)cc1 11736411 OUGORDGQIQRLMG-UHFFFAOYSA-N 243.284 1.537 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]c1=O)c1ccccc1 12944128 NEPSMFHZJLYDOD-SNVBAGLBSA-N 242.278 1.866 0 40 BDAB Nc1ccc(C(=O)CN2CCCCC2)cc1 19731381 YQIPUFIWQCBMFR-UHFFFAOYSA-N 218.300 1.937 0 40 BDAB CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O 4472487 FPGTVBYXMAWINI-RMKNXTFCSA-N 220.228 1.501 0 40 BDAB COC[C@@H](C)NC(=O)CCc1cccc(F)c1 36391815 LUWWWHHYPNPPIO-SNVBAGLBSA-N 239.290 1.909 0 40 BDAB O=C(O)[C@@H]1CC12CCN(C(=O)c1ccc[nH]1)CC2 262498796 XYNLOXIZCCBEKL-VIFPVBQESA-N 248.282 1.342 0 40 BDAB CNC(=O)[C@@H]1CCCN(Cc2ccccc2)C1 38832074 KSPKXQPGGJTNJE-CYBMUJFWSA-N 232.327 1.645 0 40 BDAB C=CC(=O)N1CCC[C@H]1c1ccncc1 36335056 ROWCSAQTROPJHQ-NSHDSACASA-N 202.257 1.931 0 40 BDAB CCCC12CN3CC(C)(CN(C1)C3(C)C)C2=O 19322274 SOIOAIMIDTZBIC-UHFFFAOYSA-N 236.359 1.729 0 40 BDAB CN(C)c1ccc(NC(=O)c2cn(C)nn2)cc1 38489063 GANPRTXWBWBDLF-UHFFFAOYSA-N 245.286 1.133 0 40 BDAB CN(C)[C@@H]1CCC[C@H]1Oc1ncc(F)cn1 585650581 BTLFVSFMTRPWRV-NXEZZACHSA-N 225.267 1.477 0 40 BDAB Cn1cc(C(=O)Nc2ccc(F)cc2)ccc1=O 40117605 CNLGJXQKMMAVEX-UHFFFAOYSA-N 246.241 1.777 0 40 BDAB CCc1cc(=O)[nH]c(N2CCCCC2)n1 20154074 FKZQTEUZHOGAAE-UHFFFAOYSA-N 207.277 1.323 0 40 BDAB O=C(O)C1CCN(Cc2nccs2)CC1 20357841 JLVSCRPAAJIAFR-UHFFFAOYSA-N 226.301 1.440 0 40 BDAB CCCN(CC(=O)O)C(=O)Cc1cccc(C)c1 52127539 BKOUGHAPESGVTR-UHFFFAOYSA-N 249.310 1.861 0 40 BDAB O=C(C1[C@@H]2CCCC[C@@H]12)N1CCOCC1 102343523 OCAJSSPRIDSZBO-NXEZZACHSA-N 209.289 1.281 0 40 BDAB O=C(C[C@H]1C=CCC1)N1CCC[C@@H](CO)C1 32819003 ZCZYNAYINDDSDV-NWDGAFQWSA-N 223.316 1.574 0 40 BDAB O=C1CN(C(=O)[C@@H]2CCCO2)c2ccccc2N1 21803854 DZYOAZCWKZQKQY-NSHDSACASA-N 246.266 1.151 0 40 BDAB Cc1ccccc1N1C(=O)c2nccnc2C1=O 241065 YFUOLDCHEGIOJX-UHFFFAOYSA-N 239.234 1.586 0 40 BDAB CC1(C)[C@H](CC(=O)O)C[C@H]1CC(=O)O 1700903 PCRVHQBDCRKTGV-BQBZGAKWSA-N 200.234 1.598 0 40 BDAB Cc1c(-c2ccco2)[n+]([O-])c2c([n+]1[O-])CCCC2 2237077 XQHOMNXKORVNFJ-UHFFFAOYSA-N 246.266 1.401 0 40 BDAB CCOC(=O)[C@H]1COc2c(cccc2OC)C1 2599401 BGEXBXDZLXKFCR-SNVBAGLBSA-N 236.267 1.809 0 40 BDAB CON[C@@H](C)Cc1ccc(OC)c(OC)c1 3642742 SOROHLAURIYIBA-VIFPVBQESA-N 225.288 1.786 0 40 BDAB CC1=NN(c2cc(N)cc(C(=O)O)c2)C(=O)C1 4016138 KXCUHCIEZOFGMZ-UHFFFAOYSA-N 233.227 1.080 0 40 BDAB CC(=O)OC[C@H]1[C@H]2C=C[C@H](C2)[C@H]1COC(C)=O 4409324 VQMMDYWRKKLDAF-MPZDIEGVSA-N 238.283 1.551 0 40 BDAB CCCN1Cc2cccc(C(=O)O)c2C1=O 4960805 PDPFTZLBVUSROP-UHFFFAOYSA-N 219.240 1.751 0 40 BDAB OCc1cc(Br)c2c(c1)OCO2 24045542 MLLUEEMMMFWGFG-UHFFFAOYSA-N 231.045 1.670 0 40 BDAB in-vitro O=C(O)c1c(-c2ccccc2)cc[nH]c1=O 34374850 IIZBOPAPJFLJBA-UHFFFAOYSA-N 215.208 1.740 0 40 BDAB CN(C)C(=O)c1ccc(CN2CCCC2)cc1 10366234 XRHPHIVEELEYLV-UHFFFAOYSA-N 232.327 1.984 0 40 BDAB COc1cccc([C@@H](C)S(N)(=O)=O)c1 50350364 URXVKKPWKMSYAG-SSDOTTSWSA-N 215.274 1.045 0 40 BDAB CCCNC(=O)/C=C/c1csc(C)n1 58282988 ALJNMWZBQCVHFA-SNAWJCMRSA-N 210.302 1.991 0 40 BDAB C[C@H](CCn1cccn1)OC(=O)c1cccnc1 97113125 RAWNLTDKBNHZJM-LLVKDONJSA-N 245.282 1.914 0 40 BDAB COC[C@@H](C)N(C)C(=O)Nc1nncs1 48232014 DNEMISZYHSYYNB-ZCFIWIBFSA-N 230.293 1.037 0 40 BDAB CCOc1ncccc1C(=O)Nc1ccn(C)n1 10507110 YPOUSPCKKPMLCD-UHFFFAOYSA-N 246.270 1.466 0 40 BDAB COC(=O)c1cc(CNC(C)=O)ccc1OC 45329547 YNFKFYSPRSIWKO-UHFFFAOYSA-N 237.255 1.118 0 40 BDAB C[C@@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)[C@H](C)CO1 45450021 KCVLDHCBPVOYAN-RKDXNWHRSA-N 249.314 1.537 0 40 BDAB CS(=O)(=O)Nc1cc(N)ccc1Cl 36743271 OHRWLUAIBLJRNI-UHFFFAOYSA-N 220.681 1.294 0 40 BDAB CC(C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100238144 CCGKCUKWRHWJSR-AATLWQCWSA-N 205.257 1.202 0 40 BDAB CNC[C@H](OC)c1c(F)cccc1F 62711487 FSZGMWCVLBZNEC-VIFPVBQESA-N 201.216 1.872 0 40 BDAB Cc1ccc(C(=O)NCC(=O)O)cc1Cl 63021085 MWOXJROFNAACRF-UHFFFAOYSA-N 227.647 1.463 0 40 BDAB O=C(NC[C@@H](O)C1CC1)c1cc(F)ccc1F 71299323 NXNKKOFMOLKQLM-LLVKDONJSA-N 241.237 1.466 0 40 BDAB CC(C)(C)OC(=O)NCCSCCO 38302304 WFOIFOSAJREJCZ-UHFFFAOYSA-N 221.322 1.237 0 40 BDAB O=C(O[C@@H]1CCS(=O)(=O)C1)c1ccccc1 4064196 RIBITSOGCGVWBJ-SNVBAGLBSA-N 240.280 1.031 0 40 BDAB c1ncn(-c2ccc(OC[C@@H]3CO3)cc2)n1 39391434 DFHZYFPOGKVVGH-LLVKDONJSA-N 217.228 1.045 0 40 BDAB O=C(O)[C@@H]1CCCN(CCc2ccncc2)C1 4245537 ANMPJQJKJXDYBT-GFCCVEGCSA-N 234.299 1.421 0 40 BDAB COc1ccc(OC)c([C@@H]2C[C@]2(CN)CO)c1 62713394 YECZMYYTOKQJNL-AAEUAGOBSA-N 237.299 1.129 0 40 BDAB COc1c[nH]c(CSc2ncccn2)cc1=O 62715954 ILGOELJMOKVYCI-UHFFFAOYSA-N 249.295 1.466 0 40 BDAB COCCNC(=O)Cn1c(C)nc2ccccc21 5627764 MJOCOCSMTHTMJF-UHFFFAOYSA-N 247.298 1.107 0 40 BDAB CC(C)(C(=O)NCCOC(N)=O)C1CCCC1 97085122 DYOAGWLUOGHNGX-UHFFFAOYSA-N 242.319 1.414 0 40 BDAB CCC(CC)NC(=O)COC(=O)c1ccc[nH]1 7448777 DCWNTMUAPZRMCZ-UHFFFAOYSA-N 238.287 1.476 0 40 BDAB Nc1nc(Nc2cccc(F)c2)c2nc[nH]c2n1 9575540 SSBDEGSAVYKWMG-UHFFFAOYSA-N 244.233 1.818 0 40 BDAB C[C@H](OCC1CC1)C(=O)Nc1ccncc1 68350156 ZBBPABRESHYOSK-VIFPVBQESA-N 220.272 1.835 0 40 BDAB CCc1c(C)nc(C2(N)CCCCC2)[nH]c1=O 68577012 QEYQDVHTDBDIHH-UHFFFAOYSA-N 235.331 1.759 0 40 BDAB Cc1nn(C)c(C)c1CNC[C@H]1CCC=CO1 92325589 SPEVVSBGFRIGHV-GFCCVEGCSA-N 235.331 1.819 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CCCCN1 22000533 QJMYPERUKAEOQL-SECBINFHSA-N 214.309 1.953 0 40 BDAB CO[C@@H]1[C@@H](C)[C@@H](NCc2cc[nH]n2)C1(C)C 95463498 ZZDPUBQGSLYFJB-JMJZKYOTSA-N 223.320 1.559 0 40 BDAB O=C(O)c1csc2ncccc2c1=O 88190178 XLUGROXTMHOJCW-UHFFFAOYSA-N 207.210 1.355 0 40 BDAB in-vitro COC(=O)c1snc2c(Cl)ncnc12 95883456 MNARSWJKTMFKAR-UHFFFAOYSA-N 229.648 1.526 0 40 BDAB CC(C)(C)c1noc(-c2ccc(C(N)=O)o2)n1 89725304 KONPEXOFAZWENA-UHFFFAOYSA-N 235.243 1.726 0 40 BDAB Cc1ccccc1[C@@](C)(C(=O)O)N(C)C 37357977 RIVANAHEXGHKHZ-LBPRGKRZSA-N 207.273 1.856 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@H]2C(=O)O)c1 216953919 DQOSRTNSIPPSHV-VXGBXAGGSA-N 235.283 1.425 0 40 BDAB C[C@@](O)(c1ccncc1)c1nccs1 72390737 OVMWVYBRZFMDSO-SNVBAGLBSA-N 206.270 1.794 0 40 BDAB Cc1cc(C)nc(N2CC(c3n[nH]cc3C)C2)n1 72381847 DYJGHEBJJCNYGD-UHFFFAOYSA-N 243.314 1.729 0 40 BDAB CC(C)N(CC(=O)c1cccs1)C(=O)CN 79436176 AHQUPKIEBFTEHC-UHFFFAOYSA-N 240.328 1.127 0 40 BDAB COC(=O)C[C@@H](N)CCc1ccccc1 38339147 XSSNVSFNSNFGFA-NSHDSACASA-N 207.273 1.510 0 40 BDAB O=C1NCCCC[C@@H]1N1CCCCCC1 10034730 CMKSEWMFSWOPLB-NSHDSACASA-N 210.321 1.531 0 40 BDAB COC(=O)c1ccccc1N1CCNC[C@@H]1C 39952485 OFEVVVMZMLNELW-JTQLQIEISA-N 234.299 1.271 0 40 BDAB CCN(CC)CCN1CCN[C@H]2CCC[C@H]21 218842165 PDUDSHLNNBVZFM-QWHCGFSZSA-N 225.380 1.155 0 40 BDAB CCCn1nc(C)c([C@@H](C)OCCN)c1C 72219919 YQZZNSPKIGYWNH-LLVKDONJSA-N 225.336 1.946 0 40 BDAB COC(=O)Cc1ccc2c(c1)nc(C)n2C 76209839 LZOVDDOIJFOWMQ-UHFFFAOYSA-N 218.256 1.597 0 40 BDAB CC(C)CN1CC[C@H](c2n[nH]c3nccnc23)C1 72361124 OLZITVLWKIMNMW-JTQLQIEISA-N 245.330 1.798 0 40 BDAB OCCNC[C@H]1CCCCN1Cc1ccccc1 79393475 PKTIFHATFXDHRS-OAHLLOKOSA-N 248.370 1.623 0 40 BDAB CCN(CCN)[C@@H]1CCCC[C@@H]1N(C)C 79406238 ZYHPYFWBANWSIC-NWDGAFQWSA-N 213.369 1.140 0 40 BDAB C[C@@H](O)c1cn(-c2cccc(Cl)c2)nn1 72155649 XWLHWPSPDVSVPZ-SSDOTTSWSA-N 223.663 1.974 0 40 BDAB NC[C@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225761761 VPKPDQBQCZBISA-XAVMHZPKSA-N 223.238 1.939 0 40 BDAB O=C(NCCn1ccnc1C1CC1)C1CC1 225565764 GBPHNYPAMRRNAM-UHFFFAOYSA-N 219.288 1.287 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@H]2C1 84225124 LDCZQGWHLLGWAH-QWRGUYRKSA-N 240.347 1.853 0 40 BDAB COc1ccc([C@@H]2CCN[C@@H]2C(=O)O)cc1 84013106 RDVIXGZXPQNHSC-QWRGUYRKSA-N 221.256 1.225 0 40 BDAB COC(=O)Cn1cnc(-c2cccc(F)c2)n1 85385420 VVOPESFWFBXUKS-UHFFFAOYSA-N 235.218 1.257 0 40 BDAB CC(C)NC(=O)[C@@H]1Cc2ccccc2N1 40457768 CMAXROOFJXSODT-NSHDSACASA-N 204.273 1.548 0 40 BDAB Cc1ccc(CN[C@@H](C(N)=O)C(C)(C)C)nc1 195573589 JBASBJQLIWSLFN-NSHDSACASA-N 235.331 1.380 0 40 BDAB CN1N[C@@](C)(c2ccc(F)cc2)NC1=S 225347535 UPSNCOYDUJCHLZ-JTQLQIEISA-N 225.292 1.323 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@@H]2C(=O)O)o1 82376400 OXJRBCKEGPFUFX-IUCAKERBSA-N 209.245 1.318 0 40 BDAB O=S(=O)(c1cccc(F)c1)N1CCCO1 96008256 XPOIIDWWDGRCOV-UHFFFAOYSA-N 231.248 1.152 0 40 BDAB O=C(NCCn1cccc1)[C@H]1CCCOC1 96449892 UFHZMAKXZRGSBV-NSHDSACASA-N 222.288 1.031 0 40 BDAB Cn1cnc2cc(C(F)(F)F)cnc21 96510235 CWOSEUZEHNOXHP-UHFFFAOYSA-N 201.151 1.987 0 40 BDAB CC[C@H](C)n1nccc1CNCc1ccn(C)n1 256049602 APOADOSVYOJZGY-NSHDSACASA-N 247.346 1.877 0 40 BDAB Cc1cc(-c2cncc([C@H]3CCCN3)n2)[nH]n1 257236063 HAQIGBNJBWTGGM-SECBINFHSA-N 229.287 1.600 0 40 BDAB CN1CCC(N2CCC[C@@H]2c2ccncn2)CC1 257242036 IATSKTODWFLPPM-CQSZACIVSA-N 246.358 1.708 0 40 BDAB Cc1ccncc1N(C)C[C@@H]1CCCCN1 252497725 QOKBTUXYOXREHS-LBPRGKRZSA-N 219.332 1.968 0 40 BDAB c1cc(-c2noc(C[C@H]3CCCNC3)n2)ccn1 54301230 BOFMRRPVSAPEQA-SNVBAGLBSA-N 244.298 1.674 0 40 BDAB Cc1ccnc(N2C[C@H]3C[C@H]2CS3)n1 575607935 SCMRDRQSJGMBGB-DTWKUNHWSA-N 207.302 1.479 0 40 BDAB c1nn(CC2CC2)cc1CNCC1CC1 575415199 XDELJKXGLRQBDQ-UHFFFAOYSA-N 205.305 1.793 0 40 BDAB COC[C@H](C)NC(=O)CC[C@H]1CCCO1 58311847 VFNILZLSSNOXDX-VHSXEESVSA-N 215.293 1.097 0 40 BDAB CCNC(=O)N(C[C@H]1CCOC1)C1CC1 84791011 FKLVRXWTELQBQQ-SECBINFHSA-N 212.293 1.217 0 40 BDAB CNC(=S)Nc1ccc2nsnc2c1 408993088 CFGRXIMKSSUIGS-UHFFFAOYSA-N 224.314 1.608 0 40 BDAB CN(C)c1cccc(CN(C)[C@@H]2CCOC2=O)c1 89922182 WGTHGFASJNFHCJ-CYBMUJFWSA-N 248.326 1.500 0 40 BDAB COC(=O)C(F)(F)C(F)(Cl)Cl 16125810 PATBPNFTBVMNKG-UHFFFAOYSA-N 210.966 1.896 0 40 BDAB CCn1ccc([C@H]2CCCN2CCC(=O)O)n1 12398746 ORKGMBBURMIEJB-LLVKDONJSA-N 237.303 1.515 0 40 BDAB C[C@@H](O)CNC(=O)c1ccccc1Cl 12973772 RHEOTAFAFSOGOT-SSDOTTSWSA-N 213.664 1.451 0 40 BDAB Cn1nnc(-c2ccc(Br)cc2)n1 12985604 IOFCGKXMOYLYFO-UHFFFAOYSA-N 239.076 1.640 0 40 BDAB C[C@H](N)C(=O)N1c2ccccc2C[C@@H]1C 13566382 FNFYZMMJAMAITB-IUCAKERBSA-N 204.273 1.311 0 40 BDAB CC(=O)N1CC=CC[C@@]2(C(=O)O)CCC[C@@H]12 14001324 HNUVRRUBUKXMOG-ZYHUDNBSSA-N 223.272 1.418 0 40 BDAB OC1(Cc2c(F)cccc2F)CCNCC1 166632326 UZMHMLSEXRXAAT-UHFFFAOYSA-N 227.254 1.622 0 40 BDAB Cc1cc(C(=O)O)nc(N2CCCC2)n1 11729707 KVXSNQUEKAVHCN-UHFFFAOYSA-N 207.233 1.083 0 40 BDAB in-vitro CNC(=O)COC(=O)/C=C/c1cccc(F)c1 3297751 BKOSSBKXKAROMD-AATRIKPKSA-N 237.230 1.128 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1ccccn1 31391005 XDLUXICBSSIPFD-SNVBAGLBSA-N 230.271 1.097 0 40 BDAB COC1(CNc2cccc(C)n2)CCOCC1 158135461 BMBNYAZEUVZFGJ-UHFFFAOYSA-N 236.315 1.998 0 40 BDAB Cc1cccc2c1CC[C@H]2N[C@H]1CCN(C)C1=O 95397883 NXVRNKBPFDJDKP-KGLIPLIRSA-N 244.338 1.803 0 40 BDAB Cc1nccn1-c1cc(N2CCCC2)ncn1 1888853585 LNARROLBKFJVIO-UHFFFAOYSA-N 229.287 1.571 0 40 BDAB Cc1ccc(N2C=NNC(=O)C2)cc1Cl 59606978 KCHXVWGWNAYSIF-UHFFFAOYSA-N 223.663 1.528 0 40 BDAB O=C1NCCN[C@H]1c1c(F)cccc1Cl 51924960 VIYLXNFYRCGFHP-VIFPVBQESA-N 228.654 1.240 0 40 BDAB in-vitro Cc1ccc(CNC(=O)N2CCO[C@@H](C)C2)cc1 40058112 OMQNCEORXFDOSF-LBPRGKRZSA-N 248.326 1.925 0 40 BDAB Cc1nn(CC(=O)O)c2c1[C@@H]1[C@@H](C2)C1(C)C 100578115 RVIRSEHMYVUREV-HQJQHLMTSA-N 220.272 1.572 0 40 BDAB CCN(CC)CCNC(=O)Cc1ccccc1C 20442952 VNGKIHSHYFDFIJ-UHFFFAOYSA-N 248.370 1.996 0 40 BDAB CCCS(=O)(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2 101260053 KJUJWQKOLRDCCH-DCAQKATOSA-N 229.345 1.528 0 40 BDAB Nc1cccc(OCCn2cccn2)c1 32625212 XXVVMVARCLMKIM-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB in-vitro O=C(Nc1ccccc1O)c1ccc(O)nn1 22699088 VJIBQGFQXFTIOW-UHFFFAOYSA-N 231.211 1.140 0 40 BDAB O=C(NCc1ccoc1)NC[C@H]1CCOC1 47067719 VBXHOGGEVMCHKU-SNVBAGLBSA-N 224.260 1.115 0 40 BDAB COC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 12395702 FCUIHWDVRYNNPP-UHFFFAOYSA-N 245.282 1.941 0 40 BDAB CCc1ccc(/C=C2\NC(=S)NC2=O)cc1 12413221 DOHQIYZZZVGSSU-YFHOEESVSA-N 232.308 1.594 0 40 BDAB NCCNC1CCN(Cc2ccccc2)CC1 22937612 GUHJWZDGUNYHAL-UHFFFAOYSA-N 233.359 1.199 0 40 BDAB O=Cc1cccc[n+]1Cc1ccc2c(c1)OCO2 1566732 CMTARXARASWEHV-UHFFFAOYSA-N 242.254 1.564 0 40 BDAB CC(=O)N1CCN(c2cccc(C)c2)CC1 1561681 LIIPPYVKLFTYFW-UHFFFAOYSA-N 218.300 1.664 0 40 BDAB CN(C)c1ncnc2c1cnn2[C@H]1CCCCO1 1676903 MQVPOHUDBZNLDB-SNVBAGLBSA-N 247.302 1.591 0 40 BDAB COc1ccc([C@H](O)C(C)(C)C(=O)O)cc1 2387049 OELOAKIFBLVQNF-JTQLQIEISA-N 224.256 1.839 0 40 BDAB CCN(C(=O)c1c(N)cnn1C)c1ccccc1 3161175 GCKXMLXVCJBMQU-UHFFFAOYSA-N 244.298 1.669 0 40 BDAB COC(CNC(=O)c1ccccc1F)OC 1017075 CMUHYNAQINYHFQ-UHFFFAOYSA-N 227.235 1.174 0 40 BDAB CCOc1ccc([C@@H](O)C(=O)OC)cc1 50974543 CMHJFNACOFMKOS-SNVBAGLBSA-N 210.229 1.292 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)n1C 27882933 QAFMUEXHQIOURO-ZYHUDNBSSA-N 236.315 1.631 0 40 BDAB O=C(O)C12[C@H]3C=C[C@H]4C3C3[C@@H]1C=C[C@@H]3C42C(=O)O 101046734 LDLYJDCPHPDWMT-OLUUNEGOSA-N 244.246 1.006 0 40 BDAB Cn1nccc1NC(=O)NC1CCCCC1 48374653 XEZZLMRGTSLNDR-UHFFFAOYSA-N 222.292 1.874 0 40 BDAB c1ccc(-c2cnc(CN3CCNCC3)o2)cc1 36946285 JDCCWCNNHAYIDF-UHFFFAOYSA-N 243.310 1.747 0 40 BDAB in-vitro O=C(NC[C@@H]1CCCO1)c1cc(F)cc(F)c1 12801463 XFPHOCORNFRIMU-NSHDSACASA-N 241.237 1.874 0 40 BDAB O=C(COC(=O)c1cccc(F)c1)NC1CC1 2637368 SUKAKQSRMAECGT-UHFFFAOYSA-N 237.230 1.261 0 40 BDAB CC(C)c1ccc2c(c1)[C@H](O)[C@@H](N)CCO2 62610691 IWSPSJWDEPDMDH-AAEUAGOBSA-N 221.300 1.953 0 40 BDAB Nc1nnc(Cc2ccccc2Cl)o1 19404052 KXMXDIMDUQXAPN-UHFFFAOYSA-N 209.636 1.896 0 40 BDAB in-vitro Cc1cc(-c2nc([C@@H]3CCCCCN3)no2)n[nH]1 96001546 UOXJJMYVHULPIO-VIFPVBQESA-N 247.302 1.973 0 40 BDAB CNC(=S)Nn1cnc2ccccc21 13685595 KYMDFCPICHKQKE-UHFFFAOYSA-N 206.274 1.084 0 40 BDAB O=c1[nH]ccn(Cc2ccc(Cl)cc2)c1=O 4370954 WHWUWCGOCDFEOE-UHFFFAOYSA-N 236.658 1.238 0 40 BDAB COCC(=O)Nc1ccc(N2CCCC2=O)cc1 5439831 UCXMZZQYGLKGOK-UHFFFAOYSA-N 248.282 1.398 0 40 BDAB CN1CCN(c2cc(Cl)nnc2Cl)CC1 4776507 GHKSOFHIIBDQKN-UHFFFAOYSA-N 247.129 1.535 0 40 BDAB CCN1CC[C@H](NC(=O)OC(C)(C)C)C1 67802620 WYPHJLKRZSTDMH-VIFPVBQESA-N 214.309 1.605 0 40 BDAB COc1cccc(C(F)(F)C(=O)O)c1 20213109 CDOYOTAXUDCGFD-UHFFFAOYSA-N 202.156 1.872 0 40 BDAB CONC(=O)NCC1(c2ccccc2F)CC1 71914619 QANGDJZIBDYEPL-UHFFFAOYSA-N 238.262 1.718 0 40 BDAB COC(=O)c1c(C=O)c(Cl)n(C)c1C 82370132 RFUMKRWHUWNCOQ-UHFFFAOYSA-N 215.636 1.586 0 40 BDAB COCCCOCC(=O)Nc1cc(C)ccn1 95462919 GQWPILKXVQMNGB-UHFFFAOYSA-N 238.287 1.382 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)NC1CCCCC1 18249687 KMBYRJXJHWHLDV-SECBINFHSA-N 227.304 1.936 0 40 BDAB COc1ccc(C(=O)OCc2noc(C)n2)cc1 84281378 ASZOVDUXLICTNO-UHFFFAOYSA-N 248.238 1.744 0 40 BDAB c1ccc2c(c1)OCCN2Cc1csnn1 97379095 HDXFBVPKMACENX-UHFFFAOYSA-N 233.296 1.937 0 40 BDAB Cc1ccc2nc(SCc3nnn[nH]3)[nH]c2c1 75572290 HIBMHCVYDBCMGF-UHFFFAOYSA-N 246.299 1.677 0 40 BDAB O=C(O)CN1CCCn2c1nc1ccccc12 20534061 AQZJGBCQUDDYOA-UHFFFAOYSA-N 231.255 1.331 0 40 BDAB N[C@H]1CC[C@H](Oc2ncc(F)cn2)CC1 252498655 RHGSGOTWTNYDPT-KYZUINATSA-N 211.240 1.264 0 40 BDAB Cc1nc2ccccc2n1[C@@H]1COC[C@H]1O 304238337 NAUUTOLWKAZEHG-VXGBXAGGSA-N 218.256 1.277 0 40 BDAB CN(Cc1cccnc1)C[C@@H]1CCCN1 36771404 QTYFRRHKULDHCA-LBPRGKRZSA-N 205.305 1.265 0 40 BDAB COc1ccccc1C(=O)N1C[C@H](C)O[C@H](C)C1 30954346 NLBFOYKVEBOUKS-PHIMTYICSA-N 249.310 1.945 0 40 BDAB COC(=O)[C@]12CC[C@@H](O1)c1ccccc12 217723441 RTDPQLZFYFCXED-ZYHUDNBSSA-N 204.225 1.920 0 40 BDAB OCc1cc([C@@H]2CCCN2c2ncccn2)n[nH]1 72381822 CPKNUUUWFXTDSB-NSHDSACASA-N 245.286 1.034 0 40 BDAB N[C@@H]1c2cc(Br)ccc2C[C@H]1O 39941415 BCTITPKCHCGPPC-RKDXNWHRSA-N 228.089 1.366 0 40 BDAB c1ccc2c(c1)OC[C@@H](CNC1CC1)O2 36947962 ZMFDDGSEGURALT-SNVBAGLBSA-N 205.257 1.578 0 40 BDAB CCN(CC)CCCNCc1ccnn1CC 125070697 VARLUBQGNLIGRU-UHFFFAOYSA-N 238.379 1.725 0 40 BDAB COC(=O)[C@@]12CC[C@@H]([C@@H]1C(=O)O)C2(C)C 218261834 ISPPJDNULGQNAE-MVKOHCKWSA-N 212.245 1.296 0 40 BDAB CNC[C@H](O)c1cc(O)ccc1Br 77284975 SKZKBBVZWIUKHL-VIFPVBQESA-N 246.104 1.408 0 40 BDAB in-vitro CONC(=O)N[C@@H](C)c1csc(C2CC2)n1 79036048 XPHQSCZYTAQZKK-LURJTMIESA-N 241.316 1.942 0 40 BDAB CC(C)N(Cc1cccc(F)c1)C(=O)[C@H](C)N 79420555 XJCITLWRUOYODL-JTQLQIEISA-N 238.306 1.910 0 40 BDAB CCOCc1cc(C(N)=O)ccc1OC 34925251 MVMOYWVOPBGDAL-UHFFFAOYSA-N 209.245 1.331 0 40 BDAB Cc1cc(-n2cc(N)nn2)c2ccccc2n1 218798480 JOKJSPZOHAURRR-UHFFFAOYSA-N 225.255 1.706 0 40 BDAB CC(=O)N1CCC[C@H]1c1cncc(C)n1 72381471 DWETZTPJUDQIQW-NSHDSACASA-N 205.261 1.468 0 40 BDAB COCCNCc1ccnn1CC(C)C 70631795 QQCCQFSQINVSBF-UHFFFAOYSA-N 211.309 1.275 0 40 BDAB COC[C@H](OC)c1ccc(CC(=O)O)cc1 72220147 XWVVMGCFHRYHDE-NSHDSACASA-N 224.256 1.648 0 40 BDAB CCOc1cc2c(=O)[nH]cnc2cc1OC 40434504 LWYYBCHNCHYKFF-UHFFFAOYSA-N 220.228 1.330 0 40 BDAB Cc1ccc(C[C@@H](N)CC(=O)O)cc1C 74469907 BJCYJYLSJDTJBR-LLVKDONJSA-N 207.273 1.648 0 40 BDAB CCOC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)N2 72313746 MLLYUWSDLZJMSV-SSDOTTSWSA-N 234.255 1.616 0 40 BDAB in-vitro CCCNC(=O)c1ccc(OC)c(COC)c1 224393008 SHKSLOINEGBAHW-UHFFFAOYSA-N 237.299 1.981 0 40 BDAB Cc1ccn2cc(CNC(=O)[C@H]3C[C@@H]3C)nc2c1 40556298 GIDYMTKZOFGAGH-JQWIXIFHSA-N 243.310 1.915 0 40 BDAB O=c1[nH]ccc2c(Br)nccc12 85344560 SYBBESPMYZSFNL-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB O=C(OC[C@H]1CCCCN1)N1CCCC1 86229838 SPTCFMPHLMNYPF-SNVBAGLBSA-N 212.293 1.361 0 40 BDAB Nc1c(F)cc(CC(=O)O)cc1Br 228905791 WBNFIIBUIQPINE-UHFFFAOYSA-N 248.051 1.798 0 40 BDAB COC(=O)c1cc(F)cc(F)c1OC 199821201 CQCBFDPJGAOBOH-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB OC[C@H](O)CN[C@H]1CCC[C@@H]1Cc1ccccc1 195576039 LZLWOVHHTSUGAJ-KFWWJZLASA-N 249.354 1.341 0 40 BDAB CCC[C@@H](CCCNCCOC)OC 85396239 LAJCXAAZJPQFOI-NSHDSACASA-N 203.326 1.818 0 40 BDAB CC(=O)OCC(=O)c1cccc(OC(C)=O)c1 79274925 UMLJVHMLPGMIBE-UHFFFAOYSA-N 236.223 1.358 0 40 BDAB C[C@H](O)CNC(=O)NCCCC(C)(C)C 192499756 CZYDVUOZFJZMSK-VIFPVBQESA-N 216.325 1.493 0 40 BDAB C[C@H]([C@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519341 DJVAYZJHGWDXRS-XCBNKYQSSA-N 232.276 1.292 0 40 BDAB FC(F)(F)c1[nH]nc2c1[C@@H]1CC[C@H](C2)N1 96510271 QZURSFJAYRUXFC-UHNVWZDZSA-N 217.194 1.778 0 40 BDAB Cc1cccc(CO[C@H]2CCOC3(CNC3)C2)n1 247874908 NOEBKWFTSHKUIS-ZDUSSCGKSA-N 248.326 1.428 0 40 BDAB COCCN(C)CCOc1ccccc1 53403273 FJVKYVBBTBYAIZ-UHFFFAOYSA-N 209.289 1.644 0 40 BDAB NC[C@H]1COc2ccc(Br)cc2C1 66354228 SMBZBESXIBDHBG-ZETCQYMHSA-N 242.116 1.959 0 40 BDAB in-vitro COc1cccc(CNC(=O)c2ccc[nH]2)c1 71802295 WJUITWFFIFYOEA-UHFFFAOYSA-N 230.267 1.953 0 40 BDAB Cc1noc([C@@H](C)N2C[C@H](C)O[C@H](C)C2)n1 42651697 OYDSBAXHMHLHHK-HRDYMLBCSA-N 225.292 1.548 0 40 BDAB COc1ccc2c(c1)CC[C@H]1C(=O)NN=C21 104039418 JQUHKKOKUQOLDW-SNVBAGLBSA-N 216.240 1.092 0 40 BDAB O=C(O)/C=C/c1coc2ccc(O)cc2c1=O 518893 AEVXMHSSRRMQOF-DAFODLJHSA-N 232.191 1.596 0 40 BDAB biogenic O=C(O)Cc1cnc(-c2cccs2)[nH]c1=O 211593682 KJGWRROGXOAWDQ-UHFFFAOYSA-N 236.252 1.126 0 40 BDAB COc1ccc(CCNC2=NCCS2)cc1 3308231 WOBMKEGHBJRELE-UHFFFAOYSA-N 236.340 1.930 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H]2C[C@H]21 258050409 REOIEUURJNTOIR-KXUCPTDWSA-N 226.320 1.591 0 40 BDAB O=c1ccc(C2CC2)nn1Cc1ccncc1 585384368 OVUSVKGYSCLKPR-UHFFFAOYSA-N 227.267 1.564 0 40 BDAB CO[C@@H]1CN(Cc2ccccc2)CCC1=O 34462670 BZJUOSKBRSTXDV-CYBMUJFWSA-N 219.284 1.476 0 40 BDAB in-vitro COc1ccc(-c2cc(C(N)=O)n[nH]2)c(F)c1 5686999 KDXKGTVGDKOPFK-UHFFFAOYSA-N 235.218 1.323 0 40 BDAB Cc1cc(C)cc(OC[C@@H]2CNCCO2)c1 11587395 XGJAZIQXEVIHPS-ZDUSSCGKSA-N 221.300 1.671 0 40 BDAB NCCNC(=O)c1ccc(C(F)(F)F)cc1 12769454 JPRXDQLABXRTTL-UHFFFAOYSA-N 232.205 1.394 0 40 BDAB NC(=O)c1cccnc1N1CCCCCC1 12849014 GRUAOQMSZDYXSZ-UHFFFAOYSA-N 219.288 1.561 0 40 BDAB C[C@@H](Nc1cc(Cl)ccc1C(=O)O)C(=O)O 17021297 BTLDSPPYTDPTAL-RXMQYKEDSA-N 243.646 1.923 0 40 BDAB COc1ccc(/C=C\C(=O)NC[C@@H](C)O)cc1 17285897 FUWIOPBTMWIPTH-DAGBOUIGSA-N 235.283 1.205 0 40 BDAB COCCC(=O)N1[C@H]2CC[C@@H]1Cc1ncccc12 19593060 DCVQTBJWSSXJSS-MFKMUULPSA-N 246.310 1.706 0 40 BDAB CC[C@@H]1[C@@H](C(=O)O)CC(=O)N1Cc1ccccc1 205023001 MKAOOQZTAKUQOB-NWDGAFQWSA-N 247.294 1.898 0 40 BDAB c1cncc(C[C@H]2COC3(CCNCC3)C2)c1 205674787 JTXNKDDSRGTVCV-CYBMUJFWSA-N 232.327 1.783 0 40 BDAB COc1cc(C(=O)O)c2c(c1OC)C(=O)OC2 405151 CONALZDPFKYWDA-UHFFFAOYSA-N 238.195 1.072 0 40 BDAB CCOC(=O)NC(=S)Nc1nccs1 20280910 SAWXOPRCFFDKPL-UHFFFAOYSA-N 231.302 1.586 0 40 BDAB in-vitro CN(Cc1cccc(F)c1)[C@H]1CC[C@H]1O 585298181 RFOKHOOEAMMTKD-NWDGAFQWSA-N 209.264 1.781 0 40 BDAB O=C(NCN1CCCCC1)c1ccccc1 1579554 ATCWBLHLEMDUCP-UHFFFAOYSA-N 218.300 1.860 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2N)C[C@H](C)O1 20280996 JVWLOBQTINYITA-UWVGGRQHSA-N 234.299 1.518 0 40 BDAB COc1ccccc1C(=O)N1CCSCC1 40542125 QVVWXDFSLGDNSP-UHFFFAOYSA-N 237.324 1.884 0 40 BDAB Nc1cnn(-c2cnc3ccccc3n2)c1 52018067 MOUJYTPDALIDQT-UHFFFAOYSA-N 211.228 1.398 0 40 BDAB in-vitro C[C@H]1C[C@H](c2ccc(F)cc2)CN1CC(N)=O 76808335 NKFVQCWJTUIPIY-ONGXEEELSA-N 236.290 1.489 0 40 BDAB Nc1ccc(O)c(-n2nc3ccc(N)cc3n2)c1 264116 YUZZMJUAICWJSN-UHFFFAOYSA-N 241.254 1.291 0 40 BDAB CC1=[N+](CCS(C)(=O)=O)[C@@H](C)CCC1 1662144 CEDNCFYVPKDENL-VIFPVBQESA-N 218.342 1.077 0 40 BDAB O=C1C(=O)N2CCCCc3cccc1c32 1662586 CDNJLJKUQJJIJK-UHFFFAOYSA-N 201.225 1.552 0 40 BDAB Cc1nn(C)cc1C(=O)N1CCCC[C@@H]1C 2778646 WKFGBRHYHDZXAY-VIFPVBQESA-N 221.304 1.743 0 40 BDAB CCOC[C@H](C)O[C@@H](C)COC[C@@H](C)O 4404569 HALDMQJANJMWSY-VWYCJHECSA-N 220.309 1.214 0 40 BDAB CN(Cc1ccccc1)C[C@H]1CCNC1 42783427 OWDUMFUCVYNNMN-ZDUSSCGKSA-N 204.317 1.728 0 40 BDAB Clc1cc(OC[C@H]2CCNC2)ncn1 42774110 ITYSMWSRPZGNIP-ZETCQYMHSA-N 213.668 1.118 0 40 BDAB in-vitro Cc1ccc([C@H](N)[C@H](C)S(C)(=O)=O)cc1 54930021 CIGPVICRESLYOY-GXSJLCMTSA-N 227.329 1.428 0 40 BDAB NC(=S)c1cnn(-c2ccccc2)c1 34491600 IOSFBUOSEDGEGN-UHFFFAOYSA-N 203.270 1.507 0 40 BDAB in-vitro CCCCOC(=O)[C@H](N)Cc1ccc(O)cc1 57418910 DCAUNIBIBOKWOZ-GFCCVEGCSA-N 237.299 1.605 0 40 BDAB COc1cc(C(=O)O)c(C(=O)O)cc1OC 1570047 SKBDLRWFSRLIPP-UHFFFAOYSA-N 226.184 1.100 0 40 BDAB endogenous,in-man O=C(O)[C@@H]1C[C@@H]1c1nc2ncccc2[nH]1 44263907 GNYKHZOILRGLQF-NTSWFWBYSA-N 203.201 1.146 0 40 BDAB O=c1cc(NC[C@@H]2CCCO2)nc2ccccn12 57488134 IHQUBFQKJQFFNC-JTQLQIEISA-N 245.282 1.285 0 40 BDAB CC(C)C(=O)N1CCc2ccc(N)cc2C1 20182796 LLZPCRLPGWFKMI-UHFFFAOYSA-N 218.300 1.810 0 40 BDAB COCCS(=O)(=O)N1CCc2ccccc21 36181459 LHLGKPDSGRXMLP-UHFFFAOYSA-N 241.312 1.025 0 40 BDAB Cc1noc(C)c1CN1CCC(N)CC1 20521420 MJMULZSJRSNEKM-UHFFFAOYSA-N 209.293 1.215 0 40 BDAB O=C(NC1CCN(C2CC2)CC1)c1cccnc1 29091627 ORFZJVXAAKBVBZ-UHFFFAOYSA-N 245.326 1.438 0 40 BDAB O=C(Cn1cncn1)c1ccc(F)cc1 2524690 IKOAKIRZMHXFFT-UHFFFAOYSA-N 205.192 1.300 0 40 BDAB O=C1C[C@@H](CO)CN1c1ccc(F)cc1 11893542 QWSOFTSQOBDPDU-MRVPVSSYSA-N 209.220 1.171 0 40 BDAB CC(=O)Oc1cc(C)nn1-c1nc(C)cc(C)n1 10382224 QBFNHGKZNJPZHU-UHFFFAOYSA-N 246.270 1.513 0 40 BDAB CCCCCNC(=O)C(=O)NCCC(C)C 170378479 IESBEPOPOKXNDW-UHFFFAOYSA-N 228.336 1.455 0 40 BDAB Clc1csc(CN2CCNCC2)c1 62709825 OKAOMSLMAFNGTG-UHFFFAOYSA-N 216.737 1.807 0 40 BDAB Cc1nn(C)c(=O)n1-c1cccc(F)c1 4072888 COXSGEKTFTUGHT-UHFFFAOYSA-N 207.208 1.019 0 40 BDAB Cc1ccc(O[C@@H]2CCS(=O)(=O)C2)cc1 4111918 FECFVOFOBNGYJW-LLVKDONJSA-N 226.297 1.561 0 40 BDAB CCC(=O)Nc1cc(N)ccc1N1CCOCC1 20158690 RGDATLDPSXCQMH-UHFFFAOYSA-N 249.314 1.454 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 14266404 AEBRSTREHWRVOW-POYBYMJQSA-N 231.255 1.451 0 40 BDAB Cc1cccc(-n2nnnc2S)c1C 6812591 PCOOIZVBJFASKS-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB in-vitro C[C@@H]1CC[C@@H](N)CN1Cc1ccccc1 68593142 JKSBJAIJUUQUJS-DGCLKSJQSA-N 204.317 1.998 0 40 BDAB in-vitro COc1cc(OC)c2c(c1)O[C@@H](C)C2=O 68875107 VDNLNDBCMUMAPQ-LURJTMIESA-N 208.213 1.667 0 40 BDAB Cc1ccc2c(CC(=O)O)cc(=O)[nH]c2c1 26439096 VDSSSIHUNDGLCU-UHFFFAOYSA-N 217.224 1.464 0 40 BDAB O=C(NCCn1cccc1)c1c(O)cccc1O 92123445 RRCCDCMEFHFVGI-UHFFFAOYSA-N 246.266 1.329 0 40 BDAB O=C([C@@H]1CCCN1)N1CCc2cc(F)ccc2C1 83886288 AGAGVLJELHHTMP-ZDUSSCGKSA-N 248.301 1.462 0 40 BDAB C[C@@H](CCc1ccc2c(c1)OCO2)NN 19168017 IBWPUTAKVGZXRB-QMMMGPOBSA-N 208.261 1.200 0 40 BDAB in-man Cc1ccnc(NCCc2ccc[nH]2)n1 97047867 WZPSVAOPVKEBEJ-UHFFFAOYSA-N 202.261 1.768 0 40 BDAB c1cnc(N[C@@H]2CCN3CCC[C@@H]3C2)cn1 97159074 ANAZDIGVXWZBJE-GHMZBOCLSA-N 218.304 1.515 0 40 BDAB O=C(O)[C@H]1CN(c2cccc(F)c2)CCO1 72343744 FLXLSAHUYGGLMV-SNVBAGLBSA-N 225.219 1.116 0 40 BDAB NC[C@@H](O)c1cccc(OC(F)F)c1 84374530 NKEMCDXOGFYLCQ-MRVPVSSYSA-N 203.188 1.280 0 40 BDAB in-vitro CCC[C@@H]1CCCN(CC2(CO)COC2)CC1 75109097 MQCJTJZCTMVGNB-CYBMUJFWSA-N 241.375 1.898 0 40 BDAB CN1C(=O)[C@H](CCN)Cc2ccccc21 64874334 SDUARYUMOUSEAK-SNVBAGLBSA-N 204.273 1.171 0 40 BDAB Cc1ccc(NC(=O)Cn2nccc2C)nc1 28575566 FXQPDMYVLNPYKV-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB CN(C)c1ccc(NC(=O)C2CCNCC2)cc1 36335539 KZTCNTQSSOKWAI-UHFFFAOYSA-N 247.342 1.691 0 40 BDAB CC(C)C(=O)N1CC[C@@H](c2ccnc(N)n2)C1 72187754 AWMRBYOBXPUTCH-SECBINFHSA-N 234.303 1.031 0 40 BDAB Brc1ccc(-c2nc[nH]n2)o1 62718979 KCILCKAQHQZEKE-UHFFFAOYSA-N 214.022 1.827 0 40 BDAB CCOC(=O)C1=C(O)c2ncccc2NC(=O)C1 65740346 RXKNXEINJYMUOD-UHFFFAOYSA-N 248.238 1.256 0 40 BDAB in-vitro C[C@]1(C(=O)NCC2(C3CC3)CC2)CCNC1 125449736 NTMOOSJNZFJMHB-LBPRGKRZSA-N 222.332 1.292 0 40 BDAB CC(=O)Nc1cccc(NC(C)=O)c1O 32149779 UCWSGQMPMPPMHW-UHFFFAOYSA-N 208.217 1.309 0 40 BDAB Cc1cnc(C(=O)N(C)Cc2ccco2)cn1 33028183 CHGDKKXYZPYRJW-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB Nc1ccc(-n2cccc2)c(C(=O)O)c1 39085183 YZXJJXKLVRCEDK-UHFFFAOYSA-N 202.213 1.758 0 40 BDAB O=Cc1cnc(Br)cc1O 75629661 JLXOSEHJPIAHNR-UHFFFAOYSA-N 202.007 1.362 0 40 BDAB O=C(O)CN(Cc1ccc(Cl)nc1)C1CC1 79421705 ZLEJRQNQEMDRDV-UHFFFAOYSA-N 240.690 1.784 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1C[C@@H]1CO 218003231 SNHYVWOTMRVIBW-XCBNKYQSSA-N 246.715 1.495 0 40 BDAB Cc1cc(=O)n2[nH]c(=O)c(-c3ccccc3)c2[nH]1 76500191 BLDVBOQKRBJVJN-UHFFFAOYSA-N 241.250 1.291 0 40 BDAB CN1C[C@H](N)[C@H](c2c(F)cccc2Cl)C1 217661593 ITSXIPBLAYMTCS-XCBNKYQSSA-N 228.698 1.835 0 40 BDAB O=C1NC(=O)[C@]2(CCc3cc(Cl)ccc32)N1 82163920 SJSKAURFWDHHOB-LLVKDONJSA-N 236.658 1.321 0 40 BDAB CCS(=O)(=O)NCc1ccc(F)c(C)c1 48903976 VCTCVPWVHXFSRY-UHFFFAOYSA-N 231.292 1.573 0 40 BDAB CCC(=O)Nc1ccc(N(C)C)c(N)c1 226262586 SLGWSCDGVIYSAS-UHFFFAOYSA-N 207.277 1.683 0 40 BDAB O=C(c1cnccn1)N1C[C@@H]2CCCC[C@H]2C1 89884817 FIJOFPGOYOSWRG-QWRGUYRKSA-N 231.299 1.739 0 40 BDAB CCOC(=O)[C@@H]1CNc2ccccc2[C@H]1O 40442433 LFXQLXMPVMMMHL-MWLCHTKSSA-N 221.256 1.325 0 40 BDAB O=C(O)c1nc(C(F)(F)F)ccc1O 47218646 YJKFRMLHOHASFY-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB CCOc1ccc(C(=O)CC(=O)OC)cc1 41239438 LREITJRAHWHNFZ-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB Fc1ccc2c(c1)CCOC21CCNCC1 139961347 OSNUPEAGLFFYQN-UHFFFAOYSA-N 221.275 1.977 0 40 BDAB Cc1nc(Cl)cc(C(=O)N2CCCC2)n1 96182617 UIDVNSTYFYMCKK-UHFFFAOYSA-N 225.679 1.674 0 40 BDAB CCOCC(=O)O[C@H]1CCCC[C@H]1OC 97404860 YJVTYEYSMBVISD-ZJUUUORDSA-N 216.277 1.524 0 40 BDAB CCCc1nccn1CC[C@H]1CCOC1=O 96485198 WCVJULBYJHSZBG-JTQLQIEISA-N 222.288 1.789 0 40 BDAB CCCS(=O)(=O)CCN1C[C@@H](C)CC1(C)C 96447076 PPHZRTGOWGTJHI-NSHDSACASA-N 247.404 1.932 0 40 BDAB O=C(C1CC1)N1CC[C@@H](O)[C@@H]1Cc1ccccc1 96200046 IXELGIHWJRXRSX-UONOGXRCSA-N 245.322 1.601 0 40 BDAB CN(CC(F)(F)F)C(=O)CNc1ccccn1 96429617 YJJNRGHYHMIVMT-UHFFFAOYSA-N 247.220 1.514 0 40 BDAB Cc1cc(F)ccc1C(=O)N1CC[C@@H](CO)C1 95976266 CGIXCHAETIOXMX-SNVBAGLBSA-N 237.274 1.589 0 40 BDAB CCCn1c(=O)cnc2c(Cl)ncnc21 96510695 RIHWIJBTDZTBDE-UHFFFAOYSA-N 224.651 1.250 0 40 BDAB CNC[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 252492946 MYCOBMTYLKGGMC-BDAKNGLRSA-N 232.299 1.553 0 40 BDAB CC(C)CCNCc1cnn(CCF)c1 256049692 AZSYRDMLDNJRED-UHFFFAOYSA-N 213.300 1.988 0 40 BDAB Cc1cccc(Cn2cc(C(C)(C)O)nn2)c1 132614105 SSWRTZAJXQKLHY-UHFFFAOYSA-N 231.299 1.862 0 40 BDAB O=C(Nc1nccs1)c1cnccn1 909553 YPUOXEKAMVBYLK-UHFFFAOYSA-N 206.230 1.185 0 40 BDAB Ic1cccn2ncnc12 888084671 XTONZJMFHKYARL-UHFFFAOYSA-N 245.023 1.334 0 40 BDAB O=C(Nc1nnc(-c2ccccn2)[nH]1)C1CCC1 47343355 RYECVGZXYCKKPO-UHFFFAOYSA-N 243.270 1.605 0 40 BDAB CCOCC(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C 73264266 MJDMHJLNIRTXRR-BXKDBHETSA-N 229.320 1.343 0 40 BDAB CCN(CC)CCN[C@@H]1CCCSC1 61571208 MWNQWMTVUCAAQP-LLVKDONJSA-N 216.394 1.813 0 40 BDAB CCCNC(=O)CS[C@H]1CCO[C@H]1C 95974144 WLAMYKLHEWIMBN-IUCAKERBSA-N 217.334 1.423 0 40 BDAB COCCCCCN[C@@H](C)[C@@H](C)CO 95941353 YDTLSCPIBFAYMI-QWRGUYRKSA-N 203.326 1.410 0 40 BDAB O=C(C1CCCCC1)N1C[C@H]2[C@H](O)CC[C@H]2C1 96054549 GLJBZCUQDTWCNL-YNEHKIRRSA-N 237.343 1.796 0 40 BDAB CS[C@H]1CCN(C(=O)C(C)(C)C)C1 207973692 LMRDDNVTLGZISG-QMMMGPOBSA-N 201.335 1.996 0 40 BDAB CCN(CC)CCOC(=O)c1cccc(N)c1 1669882 MJBPJVLUWNYUHH-UHFFFAOYSA-N 236.315 1.767 0 40 BDAB in-vitro COc1ccc([C@@H](O)C(F)(F)F)cn1 118862912 RKHREJWJXJDYDO-SSDOTTSWSA-N 207.151 1.686 0 40 BDAB CC(=C\C(=O)O)/C(=C/c1cccnc1)C(=O)O 12342765 ZCEHWVZTWVHJOZ-QYEKGNEQSA-N 233.223 1.581 0 40 BDAB CO[C@@H]1[C@@H](O)c2ccccc2N1C(C)=O 5602194 QBCUORKCMRFDHT-WDEREUQCSA-N 207.229 1.059 0 40 BDAB COc1ccccc1C[C@H](O)CNCC(C)C 5962686 SPBZJFIVZBXDEK-ZDUSSCGKSA-N 237.343 1.844 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)c1ccccc1 11958552 WSDBJMJIGDLXBC-NSHDSACASA-N 206.289 1.633 0 40 BDAB O=C1CCN(c2cccc(C(F)(F)F)c2)N1 14985485 ULGPMPUGVQLHFF-UHFFFAOYSA-N 230.189 1.947 0 40 BDAB Cc1cccc([C@H](C(=O)O)N2CCOCC2)c1 16745302 WFWPKHRRIKTMMJ-GFCCVEGCSA-N 235.283 1.453 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@@H]1CCCNC1 19409383 VTWUCBHFXGCKCS-SECBINFHSA-N 222.263 1.764 0 40 BDAB O=C(O)[C@@H]1CCCCN1c1ccccn1 19475459 JNAYLTUMUWJFAI-VIFPVBQESA-N 206.245 1.525 0 40 BDAB c1cnn(-c2cc(NC3CCC3)ncn2)c1 1888854137 YRGCSNXCZBVDSK-UHFFFAOYSA-N 215.260 1.627 0 40 BDAB O=C(O)CNC(=O)/C=C/c1c[nH]c2ccccc12 6117641 DUIFVCFSAWHIOD-AATRIKPKSA-N 244.250 1.382 0 40 BDAB endogenous,in-man Nc1ccc(C[C@H]2COC3(CCNCC3)C2)cn1 205681107 MXJNFFSRXPJSJH-GFCCVEGCSA-N 247.342 1.365 0 40 BDAB O[C@@H](CN1CCCCC1)c1ccncc1 5052259 WHHNFJHZZRKLIW-LBPRGKRZSA-N 206.289 1.601 0 40 BDAB Cc1noc(CN2CCC(F)(F)CC2)n1 585148569 RKBDPDSTQHKLME-UHFFFAOYSA-N 217.219 1.609 0 40 BDAB Nc1ccc2nc(CCN3CCOCC3)[nH]c2c1 35659104 FLZQIFKWNRVEAS-UHFFFAOYSA-N 246.314 1.020 0 40 BDAB in-vitro O=C(N[C@H](CF)C(=O)O)OCc1ccccc1 39285132 FXFJJOJQOPXMPP-SECBINFHSA-N 241.218 1.336 0 40 BDAB O=C(COCC(F)(F)F)NCc1ccccn1 40107206 HMVFISJTUWJCIZ-UHFFFAOYSA-N 248.204 1.277 0 40 BDAB O=c1cc(CN2CCCCC2)nc(C2CC2)[nH]1 20445037 OVASXYQMFIWFPN-UHFFFAOYSA-N 233.315 1.633 0 40 BDAB Clc1cc(-c2cccnc2)nc2ncnn12 21950261 BGGWRZJJRJTKIU-UHFFFAOYSA-N 231.646 1.840 0 40 BDAB in-vitro Fc1ccccc1CNc1ccc2nnnn2n1 8937965 VGQAFQPHLGJJHV-UHFFFAOYSA-N 244.233 1.271 0 40 BDAB C[C@H]1CC(=O)Nc2ccccc2N1C(N)=O 173224 YLXBLSJWOYVREI-ZETCQYMHSA-N 219.244 1.302 0 40 BDAB CCOC(=O)C[C@H](N)c1ccc(O)cc1 372192 ZOXRAHKFGDRAOV-JTQLQIEISA-N 209.245 1.345 0 40 BDAB Cc1cccc(C(=O)O[C@H]2CCOC2=O)c1 8924276 PDCJIKGMOAZZAA-JTQLQIEISA-N 220.224 1.467 0 40 BDAB CCOC(=O)[C@@H]1OCCc2ccccc21 12413143 GGOWNRLJAZPPIM-LLVKDONJSA-N 206.241 1.864 0 40 BDAB CSc1cccc(N2CCNC2=O)c1 22996809 FQXBMIPVXLRMSO-UHFFFAOYSA-N 208.286 1.938 0 40 BDAB O=c1[nH]c(-c2ccccc2)c(Cl)c(=O)[nH]1 1689135 CWHCSHQEUCLQTF-UHFFFAOYSA-N 222.631 1.384 0 40 BDAB COC(=O)C1(C(=O)OC)[C@@H]2CCCC[C@H]21 1723709 NKYDQIONNPENJX-HTQZYQBOSA-N 212.245 1.139 0 40 BDAB NC(=O)CCSc1ncnc2ccsc12 12592104 SKJDDKHLEJISOF-UHFFFAOYSA-N 239.325 1.659 0 40 BDAB COCCCNC(=O)c1cc(C)n(C)c1C 8052007 YIFPXXRBHPWPMA-UHFFFAOYSA-N 224.304 1.408 0 40 BDAB Cc1noc(C)c1CN[C@H](C)Cn1cccn1 35276514 VGDQQXATPQIPQE-SECBINFHSA-N 234.303 1.666 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](C(=O)O)OC2=O 100363367 YTJIINVGMQPZEF-HFJPGXAFSA-N 212.245 1.439 0 40 BDAB COc1cc(OC)c2c(O)c(C(=O)O)cnc2c1 35731178 OOFJEEXBHNBXJL-UHFFFAOYSA-N 249.222 1.656 0 40 BDAB biogenic COc1cc(CCN)cc(OC)c1OC(C)C 27298475 UBNHYNYMUORHAM-UHFFFAOYSA-N 239.315 1.992 0 40 BDAB CC[C@H](C)C(=O)Nc1ccc(-n2cnnn2)cc1 12737077 SKUJBXGSOKVDMF-VIFPVBQESA-N 245.286 1.647 0 40 BDAB CCc1ccc(C(=O)NCCn2ccnc2)o1 44913736 BMQAIJRSEQXYPL-UHFFFAOYSA-N 233.271 1.469 0 40 BDAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN2CCCC[C@H]12 2160420 FQEQMASDZFXSJI-FRRDWIJNSA-N 244.338 1.820 0 40 BDAB biogenic O[C@]1(c2ccccc2)CN=C2CCCN21 67321262 CDVHJATTWNVFIF-LBPRGKRZSA-N 202.257 1.340 0 40 BDAB O=C(O)c1cnc(Cc2ccncc2)nc1 54856950 IKERRMNGYKQUBZ-UHFFFAOYSA-N 215.212 1.161 0 40 BDAB CC(C)(C)c1noc(-c2ccc(NN)nc2)n1 67172721 OCJFEFFSAXLOMU-UHFFFAOYSA-N 233.275 1.715 0 40 BDAB CC(=O)N1C[C@H]2CC[C@H]1[C@H]2Oc1cccnc1 107265872 ILTYGRCIPXIQFX-WXHSDQCUSA-N 232.283 1.470 0 40 BDAB Cc1nn(C)cc1CNc1cnn(C)c1C 20350916 IEMJHBMTMIETBF-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB Cc1cc(=O)oc2cc(O)c(CCC(=O)O)cc12 11764626 DYXPGFOHADKNAQ-UHFFFAOYSA-N 248.234 1.824 0 40 BDAB biogenic Cc1ccc([C@H]2CNC[C@H]2C(=O)O)cc1 56958533 HOMQPSPEVRFBRQ-GHMZBOCLSA-N 205.257 1.383 0 40 BDAB NC(=O)C1CCN(C(=O)[C@H]2CC=CCC2)CC1 12878677 CCPIUWPDNBVWJB-NSHDSACASA-N 236.315 1.067 0 40 BDAB C[C@H](Sc1ncnc2ccccc12)C(N)=O 3490733 JQWASTNKFZVCGK-ZETCQYMHSA-N 233.296 1.596 0 40 BDAB O=C(O)c1cc(N2CCOCC2)ccc1Cl 13495694 FISJSUZGOVGUPH-UHFFFAOYSA-N 241.674 1.875 0 40 BDAB Cc1cc(=O)oc2cc(OCCN)ccc12 39110057 XVTPYDNQNZTAKA-UHFFFAOYSA-N 219.240 1.439 0 40 BDAB CCS(=O)(=O)Nc1ccccc1F 6048796 MRTGYFRQZQCITC-UHFFFAOYSA-N 203.238 1.587 0 40 BDAB in-vitro COc1ccc(CNC(=O)Cn2cccc2)cc1 5055424 HPKWVBMGXDCUMN-UHFFFAOYSA-N 244.294 1.813 0 40 BDAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C(O)O 5240370 BWZMJRSMHQDFIT-AEJSXWLSSA-N 230.304 1.301 0 40 BDAB in-vitro C[C@@H]1CN(c2ccnc(C(=O)O)c2)C[C@@H](C)O1 9256635 BZUPNXZUYRGSPT-RKDXNWHRSA-N 236.271 1.393 0 40 BDAB in-vitro CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)CC)C1 5593193 VORBWSQBONXIFR-GHMZBOCLSA-N 241.331 1.834 0 40 BDAB CCN1C(=S)N(C)NC12CCCCC2 4769798 REEIGFUQRNUHHF-UHFFFAOYSA-N 213.350 1.704 0 40 BDAB CCN1CCC[C@@H]1CNCc1ccc(O)cc1 90225595 ZBQOOGNPIZZOFB-CYBMUJFWSA-N 234.343 1.966 0 40 BDAB in-vitro COC(=O)[C@H](C)NC(=O)C[C@@H](C)C(C)C 67793811 CYHQVPIQITZORV-BDAKNGLRSA-N 215.293 1.346 0 40 BDAB CCNC(=S)N1CCn2c1nc1ccccc12 7359798 FQKDXXBLGJRNMR-UHFFFAOYSA-N 246.339 1.751 0 40 BDAB CC[C@@H](C)NC(=O)N[C@@H](C(=O)O)C(C)C 15997053 AHZMCJBRKVTAMV-HTQZYQBOSA-N 216.281 1.193 0 40 BDAB CN1CCCN(C[C@@H](N)Cc2ccccc2)CC1 20217784 OVAIXYYSKZKZNO-HNNXBMFYSA-N 247.386 1.194 0 40 BDAB Cc1cnn(CCNCCOC(C)C)c1 72253098 GSICNYZCJBRNCC-UHFFFAOYSA-N 211.309 1.206 0 40 BDAB Cc1ccc(Cn2cnnc2[S@@](C)=O)cc1 71804134 AOYMHSZQUXYPAY-INIZCTEOSA-N 235.312 1.372 0 40 BDAB CCCCN(C)C(=O)c1cc(CN(C)C)on1 95457373 UDZLWYGKSGONRS-UHFFFAOYSA-N 239.319 1.608 0 40 BDAB O=C(CSCCO)Nc1ccccc1O 408543751 PZYOQAUASZZJHJ-UHFFFAOYSA-N 227.285 1.056 0 40 BDAB O=C1[C@H](Oc2ccccc2F)CCN1C1CC1 75093870 VAADVXOUYYEHTP-GFCCVEGCSA-N 235.258 1.968 0 40 BDAB Cc1cccc2c1N(C)C(=O)C[C@]2(C)C(=O)O 62712428 LNBJVERKJVEOJR-ZDUSSCGKSA-N 233.267 1.704 0 40 BDAB CC(C)Nc1ncc(CNC2CC2)cn1 62717627 WXCDZCLXDDBVNX-UHFFFAOYSA-N 206.293 1.549 0 40 BDAB CCC(=O)N1CCC[C@@H](Cc2cnccn2)C1 72361317 BHIWLIUPIUXVNN-NSHDSACASA-N 233.315 1.668 0 40 BDAB Cc1cc(C)c2c(NC3CCNCC3)n[nH]c2n1 72353511 QPCLACBVOBCOBZ-UHFFFAOYSA-N 245.330 1.739 0 40 BDAB CC[C@@H](N)c1ccc(N2CCN(C)CC2)nc1 72225534 SYRMARPUZCDJDY-GFCCVEGCSA-N 234.347 1.243 0 40 BDAB CC(C)(C)NC(=O)NC[C@]1(O)C=CCCC1 606440890 YUAHZKYFGSHDRR-LBPRGKRZSA-N 226.320 1.555 0 40 BDAB CCc1c(C(=O)O)nnn1-c1ccc(F)cc1C 37312334 BRZBWXOMAALYFD-UHFFFAOYSA-N 249.245 1.975 0 40 BDAB CNC1CCC(N(C(C)=O)C2CC2)CC1 79438233 UHAFFGGCWDVZES-UHFFFAOYSA-N 210.321 1.528 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1nccs1 79436395 JFWUQFSBTOCEMI-IUCAKERBSA-N 241.360 1.646 0 40 BDAB CC(C)n1ncc2c1N[C@@H](C)C[C@H]2CO 225813053 AKZGFIVPTKTVDQ-IUCAKERBSA-N 209.293 1.744 0 40 BDAB C[C@H]1CN(C(=O)c2ccncc2F)C[C@@H](C)N1 86316817 DBVZYWLFNMGABH-DTORHVGOSA-N 237.278 1.043 0 40 BDAB Nc1cnccc1C(=O)c1cccc2c1OCO2 199712714 GRQFVGSNAKHHSO-UHFFFAOYSA-N 242.234 1.624 0 40 BDAB O=C1CC(=O)CC(c2ccc(C(=O)O)cc2)C1 40447879 YBAYPABXQBCYAX-UHFFFAOYSA-N 232.235 1.791 0 40 BDAB N[C@H](CO)c1cc(Br)cs1 41678725 YEKUOYPMPXADTL-RXMQYKEDSA-N 222.107 1.503 0 40 BDAB Clc1ccc(N[C@@H]2CCCNC2)nn1 40434769 ZXXZVLXIWPBODK-SSDOTTSWSA-N 212.684 1.294 0 40 BDAB OC[C@H]1CCCCN1C[C@@H](O)CC1CCCC1 225597909 ZLAWFWDQNQZKOG-KGLIPLIRSA-N 241.375 1.774 0 40 BDAB C[C@@H]1CNCCN1Cc1ncccc1Cl 530211545 OEAUGBFYQWDMQT-SECBINFHSA-N 225.723 1.529 0 40 BDAB CCN(C)C(=O)[C@@H](C)[C@H](N)c1ccccc1 87645612 ZOVRAVIXLZRVLR-JQWIXIFHSA-N 220.316 1.801 0 40 BDAB COc1ccc2nc(NN)c(CO)cc2c1 228944084 WLWFNHCZECVSTP-UHFFFAOYSA-N 219.244 1.021 0 40 BDAB CCC[C@@H]1NC(=O)N(C[Si](C)(C)C)C1=O 195530092 CLISQFHWFPAICP-QMMMGPOBSA-N 228.368 1.584 0 40 BDAB CC[C@@](Cl)([C@@H](O)C(C)(C)C)S(C)(=O)=O 96520642 OOSLMVUCVLWKFT-CBAPKCEASA-N 242.768 1.783 0 40 BDAB CCOC(=O)Cc1c[nH]c(=O)c(Cl)c1 95773681 LNZDOFIQSPXDGH-UHFFFAOYSA-N 215.636 1.134 0 40 BDAB N[C@H](CC(=O)O)Cc1cc(F)cc(F)c1 238613390 JUZLHHFRXMTMCJ-VIFPVBQESA-N 215.199 1.309 0 40 BDAB Cc1c[nH]c2ncc(Br)c-2n1 520851881 RKNJTZWJIPGTEJ-UHFFFAOYSA-N 212.050 1.980 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(OC)cc1 242723260 YJRBAAJTLOQLSQ-STQMWFEESA-N 249.310 1.513 0 40 BDAB Cc1cc(N)cc2ccc(C(=O)O)nc12 256054763 XQFHGBCENKWTEU-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB CC[C@H](C)C(=O)N1CCC(C(=O)OC)CC1 31759 RZQSUFOWQIGTLM-VIFPVBQESA-N 227.304 1.444 0 40 BDAB c1cc(-c2cnc(C3CCNCC3)cn2)n[nH]1 257255575 KHZZXQDEEKUTMT-UHFFFAOYSA-N 229.287 1.334 0 40 BDAB Cc1nn(C(C)C)cc1CNCCCN(C)C 256050144 CXQAOVWKQRGLCD-UHFFFAOYSA-N 238.379 1.814 0 40 BDAB COn1c(-c2cccs2)nc(C)c1C(=O)O 575410941 PJDPKMSAYMDHMP-UHFFFAOYSA-N 238.268 1.677 0 40 BDAB CN1CCN(C(=O)Cc2cccs2)CC1 33018958 GTIXXKCLVFDGGD-UHFFFAOYSA-N 224.329 1.065 0 40 BDAB CNC(=O)[C@@H]1CCCN1c1nc2ccccc2o1 48564358 ZEHZLPZHLFTZQB-JTQLQIEISA-N 245.282 1.543 0 40 BDAB COC[C@@H](C)NCC1(O)CCCCC1 37875104 VIYOIQRQKUIDAN-SNVBAGLBSA-N 201.310 1.306 0 40 BDAB OCC[C@H]1CCCCN1Cc1ccccn1 50104886 ITVHHZWZZJPUOO-CYBMUJFWSA-N 220.316 1.819 0 40 BDAB COc1ccc(N)c(-n2cnc(C)c2)n1 40443150 QHSHVVCMDRGPLL-UHFFFAOYSA-N 204.233 1.167 0 40 BDAB Cc1cccc(-n2nc(C(=O)O)cc2O)c1C 77362486 XXGYQMZAICPDEO-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(N)=O)C1 95883546 JAZMUABLLOLBIG-JGVFFNPUSA-N 228.292 1.165 0 40 BDAB COc1cccnc1N1CCN(C(C)C)CC1 592811101 AZLJQIJLQSPOMB-UHFFFAOYSA-N 235.331 1.621 0 40 BDAB COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OC)[C@@H]1C=C[C@H]21 11990761 TZIBSCPYGCMVKB-DOUOGLJNSA-N 248.278 1.183 0 40 BDAB Fc1ccc(NC(=S)n2cncn2)cc1 16428587 SOPRCGHGAGEGLN-UHFFFAOYSA-N 222.248 1.662 0 40 BDAB CCCN1C(=O)c2cc(=O)[nH]c(O)c2[C@@H]1C 16958193 JUANPOOQTIXYQP-LURJTMIESA-N 222.244 1.007 0 40 BDAB CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@@H]1CO 200688062 QPSQTMVGFMODPI-VIFPVBQESA-N 245.395 1.846 0 40 BDAB Cc1cn[nH]c1[C@@]1(C)CN(CC2CC2)CCO1 205679149 RVBJPWITZUSFHD-CYBMUJFWSA-N 235.331 1.676 0 40 BDAB COc1cc2c(c(O)c1OC)CC(=O)CCC2 2700237 XJKVYEGXTAZKEQ-UHFFFAOYSA-N 236.267 1.857 0 40 BDAB COC(=O)N1CCN(c2ccccc2F)CC1 2772457 BTPAEYOJCPLQQT-UHFFFAOYSA-N 238.262 1.714 0 40 BDAB Cc1ccc(NC(=O)NCC(=O)NC2CC2)cc1 12925634 QDCIQSFIQZJILQ-UHFFFAOYSA-N 247.298 1.395 0 40 BDAB CC(C)[C@@H]1Oc2ccc(C(=O)O)cc2NC1=O 82333553 NMAUKUMJASJCJY-JTQLQIEISA-N 235.239 1.740 0 40 BDAB O=C(N[C@H]1CCSC1=O)C1CC=CC1 1565521972 KSTNMQXQIWUSLI-QMMMGPOBSA-N 211.286 1.101 0 40 BDAB c1cc(SCc2nnc3n2CCC3)ccn1 1565520209 JHKHHBQYSZLZSA-UHFFFAOYSA-N 232.312 1.912 0 40 BDAB Cn1ncc2c(N3CCC[C@H](CF)C3)ncnc21 882800496 AZHXYUPSFNJMAZ-SECBINFHSA-N 249.293 1.549 0 40 BDAB CC(C)(CNC(=O)C1CCC1)N1CCOCC1 40160844 DIINDGDLOHSODX-UHFFFAOYSA-N 240.347 1.014 0 40 BDAB C[C@H](NCc1nnc2ccccn12)C1CC1 20185469 DWMFRASCRHQLSU-VIFPVBQESA-N 216.288 1.617 0 40 BDAB CCOC(=O)c1[nH]c(C=O)c(CC)c1C 83742 ZPKWGTHVNZEDTD-UHFFFAOYSA-N 209.245 1.875 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)c1ccco1 31391328 PTJKQWVTRJEBLR-VIFPVBQESA-N 219.244 1.295 0 40 BDAB CS[C@@H](C)C(=O)Nc1cc(C)nn1C 40525090 AWMIKUSVQMCQMG-ZETCQYMHSA-N 213.306 1.419 0 40 BDAB NC(=O)CN(Cc1ccco1)C1CCCC1 52077135 WRIIALVLZNXOSE-UHFFFAOYSA-N 222.288 1.510 0 40 BDAB CNC(=O)c1nc(-c2cccc3[nH]ccc23)no1 12321826 FIBOJDKYTWISOV-UHFFFAOYSA-N 242.238 1.578 0 40 BDAB Cc1ccc(N2C(=O)[C@@H]3CSCN3C2=O)cc1 1612876 MWMWTFFHMXEJNL-JTQLQIEISA-N 248.307 1.837 0 40 BDAB O=C1C=CC(=O)N1c1cccc2c1CCCC2 3119450 YIJCFPNILOSYAF-UHFFFAOYSA-N 227.263 1.995 0 40 BDAB N=C1SCC(=O)N1c1ccc2c(c1)OCO2 4125463 NIQITFBXYOAETL-UHFFFAOYSA-N 236.252 1.430 0 40 BDAB CN(C)c1ccc(-c2nnc(N)o2)cc1 6871577 CSGWFMXFHSFBSX-UHFFFAOYSA-N 204.233 1.385 0 40 BDAB Cc1ccc(N2C(=O)CS[C@@H](C)C2=O)cc1 1396966 UNVJXTVCBHTWEV-VIFPVBQESA-N 235.308 1.990 0 40 BDAB CCCNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 25425737 PAAJUHAWHRSUEW-UHFFFAOYSA-N 234.299 1.982 0 40 BDAB O=C(Nc1cn[nH]c1)c1ccc(F)cc1F 35237565 GVMRCRMYGSUODY-UHFFFAOYSA-N 223.182 1.940 0 40 BDAB Cc1nn(C)cc1CNCc1cnn(C)c1C 20349856 OUJADYXNWUGJSC-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB CC[C@H](N)C(=O)N(CC)Cc1ccccc1 36871541 RHQLEROLIAZCET-LBPRGKRZSA-N 220.316 1.772 0 40 BDAB in-vitro O=C1CCN(Cc2ccc(C(=O)O)cc2)CC1 11962430 FCLAJFNVRMHCAB-UHFFFAOYSA-N 233.267 1.550 0 40 BDAB CCn1nccc1CNCc1cccn1C 20351285 KXTNOKMUBOMCPV-UHFFFAOYSA-N 218.304 1.531 0 40 BDAB COc1ccc(C(=O)NCc2ccco2)cc1N 20155948 WPEIDODTPXQYJY-UHFFFAOYSA-N 246.266 1.800 0 40 BDAB CCC[C@@H](C)NC(=O)c1cnc(C)cn1 13017877 WZGGAORPSJDISZ-MRVPVSSYSA-N 207.277 1.703 0 40 BDAB O=C(O)c1cnc(C(F)(F)F)nc1Cl 38540934 GMZOIVPQSFJUDK-UHFFFAOYSA-N 226.541 1.847 0 40 BDAB in-vitro CNC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 9197751 JZEOAOXSTXVWEX-LLVKDONJSA-N 246.310 1.402 0 40 BDAB O=C(NC1=NCCS1)c1n[nH]c2ccccc12 5171142 ZVVQZLOIBDNSKA-UHFFFAOYSA-N 246.295 1.396 0 40 BDAB O=c1c(-c2nnn[nH]2)coc2ccc(Cl)cc12 4473173 WXVLUOKHJBDAHP-UHFFFAOYSA-N 248.629 1.627 0 40 BDAB Cn1nccc1C(=O)OCC(=O)c1ccccc1 4735009 OJGGNLDPGUSSER-UHFFFAOYSA-N 244.250 1.460 0 40 BDAB Cc1ccnc(NC(=O)N[C@H](CO)C(C)C)c1 97372780 RCFBTMORQSJNJK-SNVBAGLBSA-N 237.303 1.528 0 40 BDAB CCC(=O)N1CCCC[C@@H]1c1nc(C)no1 67350536 VKCLOXVDMXOBMU-SECBINFHSA-N 223.276 1.842 0 40 BDAB CC(C)NC(=O)[C@@H](C)ONC(=O)C1CCCC1 67449329 CCQHSIMILKYZHZ-SECBINFHSA-N 242.319 1.138 0 40 BDAB Nc1cc(-c2ccncc2)nn1-c1ccccn1 26512323 LZOOSAVJZNGRFL-UHFFFAOYSA-N 237.266 1.912 0 40 BDAB CCSc1ccc(C(=O)N(C)C)cn1 68723408 TYTNCPYSPGCEPA-UHFFFAOYSA-N 210.302 1.895 0 40 BDAB C[C@@H](O)CN(CCCCO)c1ccccc1 69777206 ZPOZXGHIJWOXAT-GFCCVEGCSA-N 223.316 1.646 0 40 BDAB CCCCNC(=O)N1CC[C@H](CN(C)C)C1 95943867 JSSWJCVEDWENGX-LLVKDONJSA-N 227.352 1.380 0 40 BDAB COc1ccc([C@H]2C[C@]2(CN)CO)c(OC)c1 62713445 CBWDXNOKMLDGHE-YPMHNXCESA-N 237.299 1.129 0 40 BDAB CCN(CC(=O)O)Cc1cccc(OC)c1 32014422 UYNHNGZQQCSDBH-UHFFFAOYSA-N 223.272 1.602 0 40 BDAB COCCC(C)(C)C(=O)Nc1cnccn1 125529344 NWFUEZDWJJDDCQ-UHFFFAOYSA-N 223.276 1.478 0 40 BDAB COCCSc1ccc(-n2ccnc2)nn1 70631668 ZCWUNPCHWBZTCM-UHFFFAOYSA-N 236.300 1.401 0 40 BDAB O=C1CCCN1Cc1noc(-c2ccco2)n1 72329957 IZUCLWHQNKXBSO-UHFFFAOYSA-N 233.227 1.452 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccc(C=O)s1 36720827 JKUPWAOQHSHNNW-ZCFIWIBFSA-N 233.314 1.171 0 40 BDAB O=C1CCC[C@]2(c3ccccc3)NCCCN12 35572433 UZHDFTCCJFETLP-AWEZNQCLSA-N 230.311 1.845 0 40 BDAB CC[C@@H](C)[C@@H](N)CN1CCN(C(C)C)CC1 36190181 DDZMFNXEGLFZQJ-OLZOCXBDSA-N 227.396 1.386 0 40 BDAB CC(=O)N/C(=C/c1ccc(C)s1)C(=O)O 66114594 XIUFQHMYNBNVGS-WEVVVXLNSA-N 225.269 1.618 0 40 BDAB CC(C)N(C)C[C@@H]1CCCCN1CC(=O)O 79419742 LROBTZBEXLWQHA-NSHDSACASA-N 228.336 1.266 0 40 BDAB COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1CO 218686318 CSNKOBURIIYQGA-RNCFNFMXSA-N 220.268 1.728 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(c2cc(N)ccc2C)C1 45953543 UODQLZGZHUPTDR-SECBINFHSA-N 248.282 1.103 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1ccc(F)cc1 229552931 QALKHIZHKKYBKG-MFKMUULPSA-N 223.291 1.729 0 40 BDAB COc1ccc(CO[C@@H]2CCCNC2)cc1 43501569 WPOJOYWEHMHUOS-CYBMUJFWSA-N 221.300 1.964 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CNC[C@@H]21 82092311 XMYGQAXKEOMNDO-GARJFASQSA-N 240.347 1.899 0 40 BDAB O=S(=O)(NCC1CC1)N1CCCCCC1 84544069 CMLWORPUQMGUCG-UHFFFAOYSA-N 232.349 1.107 0 40 BDAB Cc1ccc(C(=O)N2CCC(F)(F)C2)cn1 335830544 CYKZJUOMSKNYCF-UHFFFAOYSA-N 226.226 1.871 0 40 BDAB COC(=O)c1cnc(CO)c(Cl)c1 88190121 CZCOMAQHRVALHU-UHFFFAOYSA-N 201.609 1.014 0 40 BDAB Cc1cccc2[nH]c(=N[C@@H]3CNC(=O)C3)sc12 334142585 OFIIPNPANITQBT-QMMMGPOBSA-N 247.323 1.327 0 40 BDAB COC(=O)Cc1ccc2cccnc2c1 96859375 WXEKGAGCAICUPT-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB C[C@H]1CCCN(C(=O)OC[C@H]2CCCCN2)C1 92742878 LXTDAXNZJDWCHV-NWDGAFQWSA-N 240.347 1.997 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]1CC(=O)O 95774898 TXLPFPLPMZEOQB-ZETCQYMHSA-N 215.249 1.471 0 40 BDAB O=C(O)c1cc(OCC(F)(F)F)n[nH]1 96510758 WCAIDFUKNCLGMO-UHFFFAOYSA-N 210.111 1.049 0 40 BDAB NC[C@@H]1C[C@H]1CN1Cc2ccccc2C1 96509451 PGUYUNZVZQMLLJ-STQMWFEESA-N 202.301 1.597 0 40 BDAB C[C@@H]1CN(CCCCCF)CCN1CCO 253394925 ZTIMNGDOWSAQBY-GFCCVEGCSA-N 232.343 1.125 0 40 BDAB Cc1ccc(CN2CCC[C@H]([C@H](C)O)C2)nc1 253370501 RPEBZGZNPBHAER-STQMWFEESA-N 234.343 1.983 0 40 BDAB CCn1ncc(CNc2cnn(C)c2C)c1F 256051891 KYJGXWMQYIAECQ-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB c1cnc(-c2cc[nH]n2)c(C[C@@H]2CCCNC2)n1 257309893 UCVQHWSXJSMRCR-JTQLQIEISA-N 243.314 1.409 0 40 BDAB COc1ccc(-n2c(N)nc(C)cc2=O)cc1 255189672 RITIMDVDPFUNMZ-UHFFFAOYSA-N 231.255 1.132 0 40 BDAB COc1ccc(C)cc1NC(=O)c1cc(N)n[nH]1 72338325 HNWIAAGFHOZBPB-UHFFFAOYSA-N 246.270 1.561 0 40 BDAB Cc1cc(N)cc(N2CCN(C3COC3)CC2)c1 1083804898 BVBKIJGWUNUYBG-UHFFFAOYSA-N 247.342 1.098 0 40 BDAB CNCC(=O)Nc1cccc(C(C)=O)c1 40414474 WOHKPXUBPGNEQA-UHFFFAOYSA-N 206.245 1.047 0 40 BDAB CC1(C)C[C@H](NC[C@@]2(O)CCOC2)C(C)(C)O1 90848801 XFHPDPYHLXVQIE-GWCFXTLKSA-N 243.347 1.074 0 40 BDAB CCS[C@H]1CC[C@@H](NS(C)(=O)=O)C1 89275012 PLEQPQUNJUASHF-SFYZADRCSA-N 223.363 1.210 0 40 BDAB Cc1cnc([C@H]2CCN(CC3CCOCC3)C2)[nH]1 205688988 CEXPBXADMNYXHQ-ZDUSSCGKSA-N 249.358 1.934 0 40 BDAB COCC(=O)N[C@@H](C)Cc1ccc2c(c1)CCO2 225596182 FXPZKVYJDYQFCV-JTQLQIEISA-N 249.310 1.315 0 40 BDAB CN(C)[C@H]1CC[C@H](N(CCN)C2CC2)CC1 242574943 NLGHULVJSHLZHJ-HAQNSBGRSA-N 225.380 1.282 0 40 BDAB CC(C)(C)OC(=O)N1CSC[C]1CN 1560407443 AHKRNLVEIAYDHP-UHFFFAOYSA-N 217.314 1.418 0 40 BDAB C[C@H]1C(=O)Nc2c(ccnc2Cl)N1C 1772715108 APMRFTUSJBUDSC-YFKPBYRVSA-N 211.652 1.512 0 40 BDAB Cc1nc(N)c(CNC2CCCCC2)c(O)n1 5322769 GOCFRUJHCBPIMN-UHFFFAOYSA-N 236.319 1.495 0 40 BDAB CCCCC[C@@H](O)CCc1nnc(S)n1C 5825034 QVRRPBWGHLJHSV-SECBINFHSA-N 243.376 1.978 0 40 BDAB NCCC(=O)Nc1ccccc1Br 11755247 RLPJOXMOSYUJEK-UHFFFAOYSA-N 243.104 1.736 0 40 BDAB Cc1nc(-c2ccccc2)[nH]c(=O)c1CCO 16972482 WRPNQJIOXYMNKD-UHFFFAOYSA-N 230.267 1.280 0 40 BDAB Nc1[nH]nc2nc(-c3ccccc3)cnc12 16982874 NECCTXFLUBTKEK-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB O=C(c1ccc(O)cc1F)N1CCC[C@@H]1CO 153888684 PQOHRXPHCFGTOR-MRVPVSSYSA-N 239.246 1.128 0 40 BDAB O=C(O)c1ccc(Cn2ccccc2=O)o1 12505422 BMWUBMWNKZHABU-UHFFFAOYSA-N 219.196 1.188 0 40 BDAB in-vitro CCCN1CCC(N[C@@H](CC)CO)CC1 20194540 SDVABVCOTZNZGD-NSHDSACASA-N 214.353 1.221 0 40 BDAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccon1 28225489 JLJDDHYHKCOKFS-YUMQZZPRSA-N 238.243 1.504 0 40 BDAB COc1ccc(/C=C\C(N)=O)c(Cl)c1OC 33373961 CTMBNQYIRZBVQD-XQRVVYSFSA-N 241.674 1.856 0 40 BDAB C[C@H](NC(=O)NC(C)(C)C)[C@H]1CCCNC1 35690905 XTHRRRMGYZFWKR-UWVGGRQHSA-N 227.352 1.472 0 40 BDAB in-vitro CN1CCN(CC(=O)c2ccc(F)cc2)CC1 19863051 LLLSNKZYKGHXCG-UHFFFAOYSA-N 236.290 1.256 0 40 BDAB NC(=O)CN(Cc1ccc(Cl)cc1)C1CC1 52075755 DHIBELWNJXGNRZ-UHFFFAOYSA-N 238.718 1.790 0 40 BDAB CC(C)(C)NC(=O)Cn1nnc2ccccc21 6999245 PNIFEZOLSSXZNF-UHFFFAOYSA-N 232.287 1.346 0 40 BDAB COCCNC(=O)CCc1ccc(F)c(F)c1 40073306 AKUPJINBDIUGDX-UHFFFAOYSA-N 243.253 1.660 0 40 BDAB NC[C@H]1CCN(C(=O)c2ccc(F)c(F)c2)C1 50246134 FYSVXAGGHJLUJP-MRVPVSSYSA-N 240.253 1.386 0 40 BDAB C[C@H](CN1CCOCC1)OC(=O)c1ccccc1 20103107 GDXXTFIKRQSFJW-GFCCVEGCSA-N 249.310 1.564 0 40 BDAB O=C(O)c1cnn(-c2ccc(F)cc2)n1 20246498 NPFCLZUEJSRFSP-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB in-vitro OC1(CNC[C@@H]2C[C@H]3C=C[C@H]2C3)CCOCC1 101542881 DVMBSZXAHOKKOX-AVGNSLFASA-N 237.343 1.330 0 40 BDAB CC(C)(C)C(=O)Nc1ccccc1C(N)=O 335497 PRLDSERLNQRPEZ-UHFFFAOYSA-N 220.272 1.770 0 40 BDAB Cc1cccc(N[C@H]2CC(=O)N(C3CC3)C2=O)c1 102202718 GTNVKXKTJCRFKS-LBPRGKRZSA-N 244.294 1.697 0 40 BDAB O=C(O)[C@H](Cc1ccccc1)N1CCCOC1=O 41158340 PNDJDMGOGUXENJ-NSHDSACASA-N 249.266 1.525 0 40 BDAB in-vitro Cc1ccc(N2C(N)=NC(N)=NC2(C)C)c(C)c1 203660 PMRCTNJGDMXAPA-UHFFFAOYSA-N 245.330 1.489 0 40 BDAB Cn1ncc2c(=S)[nH]c(Cl)nc21 1562300 PIXRKNWHTYENHP-UHFFFAOYSA-N 200.654 1.679 0 40 BDAB C[C@H](COCNc1ccccc1)C(=O)O 1568992 NMHUYVGWMNOKID-SECBINFHSA-N 209.245 1.793 0 40 BDAB COCCNC(=O)c1cc2ccccc2o1 1777656 YEHCQJCYWUVVHW-UHFFFAOYSA-N 219.240 1.809 0 40 BDAB Cc1cccnc1NC(=O)NCCn1ccnc1 43312161 MXFBCHKTZGBEFQ-UHFFFAOYSA-N 245.286 1.408 0 40 BDAB C[C@H]1COCCN1Cn1c(=O)oc2ccccc21 25480768 ZWPMSEGNYXBVLC-JTQLQIEISA-N 248.282 1.273 0 40 BDAB Cc1nnc(N[C@H]2C[C@H]3CC[C@H]2O3)s1 107589690 MCGILFINBXYNNW-GJMOJQLCSA-N 211.290 1.578 0 40 BDAB C[C@H](CO)NC(=O)C(C)(C)c1ccccc1 35205002 BEQYGGRJPQTJTG-SNVBAGLBSA-N 221.300 1.461 0 40 BDAB CCCCNC(=O)[C@@H](C)Oc1cccc(N)c1 20388351 UJHMSFLLQRMUBK-SNVBAGLBSA-N 236.315 1.952 0 40 BDAB O=C(O)CCC(=O)OCCc1ccccc1 1926699 IRVZRNOWHCEDRV-UHFFFAOYSA-N 222.240 1.637 0 40 BDAB in-vitro O=C(O)[C@@H]1CNC[C@@H]1c1ccc(F)cc1 56958649 YXKAESVIGMPPNB-NXEZZACHSA-N 209.220 1.213 0 40 BDAB CC[C@@H](C)[C@H](N)CN1CCN(CC(C)C)CC1 55083657 VAHUKHUVWIYUCA-ZIAGYGMSSA-N 241.423 1.633 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)NCc1cc[nH]n1 48265207 OQPYBJHHJWPGGS-SECBINFHSA-N 248.286 1.433 0 40 BDAB CC(=O)/C(=C\N(C)C)n1nnc2ccccc21 36449344 IYSRQRBFIFIYNR-XYOKQWHBSA-N 230.271 1.380 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O 59587944 GFJATYWLXLZSCZ-ZETCQYMHSA-N 217.265 1.717 0 40 BDAB in-vitro CSCC[C@H](N)C(=O)Nc1ccccn1 11755083 CRJSKWYWCXWJJM-QMMMGPOBSA-N 225.317 1.101 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CC(=O)Nc2ccccc21 12973147 AXAGNRNBCUEZRG-IUCAKERBSA-N 230.267 1.628 0 40 BDAB C[C@]1(C(=O)Nc2nccs2)CCCNC1 62851653 OQQFCFKXMNQBSW-JTQLQIEISA-N 225.317 1.471 0 40 BDAB CCN(CC(=O)NC[C@@H]1CC=CCC1)C1CC1 95432835 KBHWKVARYKLAER-GFCCVEGCSA-N 236.359 1.943 0 40 BDAB CC(C)(C)c1ncc(NC(=O)[C@@H]2CCCO2)cn1 49096931 XZADRHHRRGFZAA-JTQLQIEISA-N 249.314 1.892 0 40 BDAB COC(=O)CCc1ccc(/C=C/C(=O)O)o1 4218638 NUIRXLALQFEKIS-GQCTYLIASA-N 224.212 1.483 0 40 BDAB Cc1cc(F)ccc1CNc1nnn[nH]1 83344983 BJBIZTDFHNJGLG-UHFFFAOYSA-N 207.212 1.259 0 40 BDAB CO[C@@H](C)CCOC(=O)c1cnc(C)nc1C 95464471 LZEXHPDZWWWXAF-QMMMGPOBSA-N 238.287 1.675 0 40 BDAB CCCc1cc(=O)[nH]c(C2(N)CCCC2)n1 71803808 SAKGCXMKDFNMEB-UHFFFAOYSA-N 221.304 1.450 0 40 BDAB CCCc1nnnn1Cc1nc(C)c(C)s1 88520521 SBCKMIXWYFPLMI-UHFFFAOYSA-N 237.332 1.747 0 40 BDAB Cc1cc(C)nc(NC(=O)N2CCC[C@@H]2CO)c1 97142959 MNSSAQQXOLDWIV-LLVKDONJSA-N 249.314 1.687 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cccc(O)c2)[C@@H]1CO 97236831 KUVWOKLGSLETIB-ZWNOBZJWSA-N 249.310 1.625 0 40 BDAB CCNC(=O)NC[C@@H](C)CC1(C)OCCO1 75110040 PDRVVJGMRUQPGV-VIFPVBQESA-N 230.308 1.095 0 40 BDAB COc1ccc(C2(CO)CCOCC2)cc1 64874314 LITSRQZCZWWONU-UHFFFAOYSA-N 222.284 1.736 0 40 BDAB O=C1C=C(Nc2ccc3nccnc3c2)CN1 524733721 JYVRSLKWTBLRIG-UHFFFAOYSA-N 226.239 1.055 0 40 BDAB CN(CCC(=O)O)Cc1ccc(F)cc1 32012460 DACKGXLITIAJEG-UHFFFAOYSA-N 211.236 1.732 0 40 BDAB C[C@@H]1CCCCN1[C@@H](CN)C(F)(F)F 37169437 OWRCACAIDABAEN-SFYZADRCSA-N 210.243 1.750 0 40 BDAB CCOC(=O)C[C@@H](C)SCc1nccn1C 79359065 VCAUGGJWUSHVOX-SECBINFHSA-N 242.344 1.995 0 40 BDAB OCCN1CCO[C@H](Cc2ccc(F)cc2)C1 71775554 NCXFBCDOPASBHT-CYBMUJFWSA-N 239.290 1.061 0 40 BDAB O=C(O)c1ccc(-c2ccccc2F)[nH]c1=O 38478117 GOPXHISNHAVBFZ-UHFFFAOYSA-N 233.198 1.879 0 40 BDAB CCN1C(=O)Cc2cc(C(=O)O)ccc21 11730204 JMCLSEDQJPKOPN-UHFFFAOYSA-N 205.213 1.294 0 40 BDAB CC(C)(C)C(=O)N1CC(Nc2ncccn2)C1 238976467 ZVZZHIOULBWIFL-UHFFFAOYSA-N 234.303 1.145 0 40 BDAB CC(C)Cc1ncc([C@@H](C)C(=O)O)cn1 72226789 BSDFAVJXJMKQSM-MRVPVSSYSA-N 208.261 1.863 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 45952326 ZJYPBZMTXRJOGF-VIFPVBQESA-N 237.255 1.191 0 40 BDAB O=C(O)CN1CCC(N2CCCCC2)CC1 41066884 AEYVYPHDYRTLGS-UHFFFAOYSA-N 226.320 1.021 0 40 BDAB COc1c(Br)cccc1CN 42411372 RFQNUISDIYZSHI-UHFFFAOYSA-N 216.078 1.916 0 40 BDAB in-vitro C[C@@H]1CO[C@@H](CO)CN1Cc1ccccc1 87781971 NFCNFNOOTWGKSR-DGCLKSJQSA-N 221.300 1.268 0 40 BDAB CCOC(=O)Cc1nc(-c2ccc(O)cc2)n[nH]1 40175820 QDCMLXYGDCDWBU-UHFFFAOYSA-N 247.254 1.283 0 40 BDAB Cc1cc2n[nH]c(=O)n2c(-c2ccc(F)cc2)n1 45955702 VTANAFQKXKGCAW-UHFFFAOYSA-N 244.229 1.532 0 40 BDAB CC[C@H](C)NC(=S)Nc1ncccn1 225175975 RQAANKJJSMANJB-ZETCQYMHSA-N 210.306 1.562 0 40 BDAB CCC[C@H](N)CN(C)Cc1cn(C)nc1C 96523985 JFKBDHVBUAIJST-LBPRGKRZSA-N 224.352 1.288 0 40 BDAB COC[C@]12CCCO[C@H]1CCN(CC1CC1)C2 96056770 UDHXMYVILOGCFL-UONOGXRCSA-N 239.359 1.914 0 40 BDAB Cc1nn(C)c2[nH]c(=O)c(Br)cc12 95096548 WQOSYYGMLNQREK-UHFFFAOYSA-N 242.076 1.333 0 40 BDAB CCOC(=O)C(=O)OCCc1ccc(F)cc1 95730835 CHOKOTMDWAMFFA-UHFFFAOYSA-N 240.230 1.475 0 40 BDAB CC(C)(C)n1ncn(C2CCCC2)c1=O 96503276 RXJCZLRPZBYVTB-UHFFFAOYSA-N 209.293 1.915 0 40 BDAB CN(C)[C@@H]1CCN[C@H]1Cc1ccccc1 96261350 UDHIXRZVTVVJKW-QWHCGFSZSA-N 204.317 1.521 0 40 BDAB C[C@@H]1CCc2nnc(N3CCC(N)CC3)cc2C1 96530195 RBYXHGVRHUGPGW-SNVBAGLBSA-N 246.358 1.529 0 40 BDAB Cc1ccc2c(c1)NC[C@@H](CC[C@@H](N)C(=O)O)C2 256053534 RVIKUJXOZFLGIB-CMPLNLGQSA-N 248.326 1.771 0 40 BDAB Cn1cc(SCC2(CO)CCC2)cn1 256054535 WSOYJBLMOJPWFL-UHFFFAOYSA-N 212.318 1.675 0 40 BDAB COCCN(C)c1ccc(-c2ccnn2C)cn1 585141527 BRPFUGPKLPLSQT-UHFFFAOYSA-N 246.314 1.565 0 40 BDAB CSc1nc(N)c(C=O)c(Cl)n1 33992409 RYQKLDSPAVDWAH-UHFFFAOYSA-N 203.654 1.247 0 40 BDAB CCN(CC(=O)O)C(=O)c1cccs1 38015277 ORIHULZLGBPLIG-UHFFFAOYSA-N 213.258 1.295 0 40 BDAB C[C@@](O)(CNC(=O)[C@@H]1CC=CCC1)C1CC1 75170319 VVSHNZCLNMWVED-ZWNOBZJWSA-N 223.316 1.620 0 40 BDAB CCc1ccc(CN2C[C@H](CN)CC2=O)cc1 77364356 WKNMHRJFOCBZJC-ZDUSSCGKSA-N 232.327 1.556 0 40 BDAB CCNCC1CCN(C(=O)C2CC2)CC1 87645468 PALAULZRZZYOQS-UHFFFAOYSA-N 210.321 1.245 0 40 BDAB CCOC(=O)[C@@H](C)Nc1ccc2c(c1)CCO2 79354820 VGZLYCKHVOGIIZ-SECBINFHSA-N 235.283 1.985 0 40 BDAB COc1ccc(OC)c([C@](C)(O)CC(=O)O)c1 6442029 VHGRDCUHRXFARQ-GFCCVEGCSA-N 240.255 1.386 0 40 BDAB COC(=O)CCc1ccc(OC)cc1O 5916352 QPFCWJXXUBGYFW-UHFFFAOYSA-N 210.229 1.506 0 40 BDAB biogenic CN[C@@H](NC(=O)OC)C(Cl)(Cl)Cl 19878230 FXAWQAIGXWDOJG-VKHMYHEASA-N 235.498 1.258 0 40 BDAB CCOC(=O)C(=O)N(C)Cc1ccccc1 2774373 XYKZEJYMLKSOGC-UHFFFAOYSA-N 221.256 1.208 0 40 BDAB Cc1cc(NC(=O)c2c(Cl)cnn2C)n[nH]1 8549390 XBODJBPKTOZSSP-UHFFFAOYSA-N 239.666 1.357 0 40 BDAB C[C@H]1COCCN1Cc1ccc(C(N)=O)cc1 26451957 TVKZHAPJTHNKRJ-JTQLQIEISA-N 234.299 1.006 0 40 BDAB CCCN1CCN(C(=O)c2ccccn2)CC1 32667822 BYEGUQPJAUZOCU-UHFFFAOYSA-N 233.315 1.249 0 40 BDAB O=C(Cn1cncn1)N1CCCCCCC1 58872814 DECXXFULSQJCOG-UHFFFAOYSA-N 222.292 1.071 0 40 BDAB COC(=O)CCC(=O)c1ccc(F)c(OC)c1 575357456 KIZWRZCAIRCCBD-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB O=[N+]([O-])/C(=C/N1CCOCC1)c1ccccc1 20023419 QKFXEPZSXAQHDN-ZRDIBKRKSA-N 234.255 1.594 0 40 BDAB COCc1n[nH]c(-c2ccc(N)cc2)n1 40175818 VRFDDWDELKZOQQ-UHFFFAOYSA-N 204.233 1.200 0 40 BDAB O=C(O)c1ccn(-c2c(F)cccc2F)n1 20476446 IHKPPGXEMNAVMC-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB in-vitro O=C(NC[C@H]1CCCO1)Nc1ccccc1 209785 DKETYYYWVMZJPN-LLVKDONJSA-N 220.272 1.987 0 40 BDAB CN1CCC2(CC1)NC(=O)c1ccccc1N2C 32666147 HSSXAYQETBKDGQ-UHFFFAOYSA-N 245.326 1.288 0 40 BDAB CC(C)(C)NS(=O)(=O)NC(C)(C)C 87547 OABUVOKKVZYJPA-UHFFFAOYSA-N 208.327 1.007 0 40 BDAB CC(=O)Cn1nnc(-c2ccc(C)cc2)n1 419585 OVOXGJJCOPLGGB-UHFFFAOYSA-N 216.244 1.238 0 40 BDAB Cc1ccccc1CC(=O)Nc1cnn(C)c1 47530084 FAPKRZSNQBINLT-UHFFFAOYSA-N 229.283 1.910 0 40 BDAB CSc1nnc(-c2ccc3c(c2)OCO3)n1C 1332848 SWXMEJHNNLCYBF-UHFFFAOYSA-N 249.295 1.933 0 40 BDAB COCCOC(=O)C(Cl)(Cl)Cl 1685863 YWZKSIQICPCCBW-UHFFFAOYSA-N 221.467 1.546 0 40 BDAB CC/C=C(\C)C(=O)N(C)Cc1cnn(C)c1 47665788 OIHVJXFEQQDDAG-UXBLZVDNSA-N 221.304 1.735 0 40 BDAB CC[C@@H](CNC(=O)c1cccnc1)N1CCCC1 42500358 WQZIEKPQTWFMRY-ZDUSSCGKSA-N 247.342 1.686 0 40 BDAB Cc1cc(C)c2cc(CNCCO)c(=O)[nH]c2c1 4131190 DKNJFHTVAGUFSK-UHFFFAOYSA-N 246.310 1.227 0 40 BDAB CC(C)OC[C@H](C)O[C@H](C)COC[C@@H](C)O 4404585 KIRAWOHZFACTBT-UTUOFQBUSA-N 234.336 1.602 0 40 BDAB O=C(O)c1nccnc1NC[C@@H]1CCCOC1 54529097 KKPGOINICIARBC-QMMMGPOBSA-N 237.259 1.013 0 40 BDAB COc1cc(C)ccc1OC[C@H]1CCNC1 42773272 NVISLXFYLSTKMM-NSHDSACASA-N 221.300 1.992 0 40 BDAB CC[C@](C)(NCC(=O)OC)c1nc(C)cs1 72865202 WALFDWQGOARMHN-NSHDSACASA-N 242.344 1.839 0 40 BDAB CC(C)NC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 8268213 NMMCXSLNSWNIHD-UWVGGRQHSA-N 226.320 1.206 0 40 BDAB O=C(O[C@@H]1C=CS(=O)(=O)C1)c1ccccc1 1236544 UKNMGQQSCIOHRI-SNVBAGLBSA-N 238.264 1.154 0 40 BDAB COC(=O)[C@@H](C(C)=O)C(=O)c1ccccc1F 100232659 WWQYSGWWKOIREV-JTQLQIEISA-N 238.214 1.387 0 40 BDAB O[C@@H]1CCCN(CCOc2ccccc2F)C1 47915780 CLRMOENJRRGKGX-LLVKDONJSA-N 239.290 1.661 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)Nc1cn[nH]c1 35237630 IJGIABORTQQJOO-SECBINFHSA-N 231.255 1.816 0 40 BDAB Cc1cccc(C(=O)NCCCN2CCCC2)n1 44907270 DHBQHSZPKJJQKC-UHFFFAOYSA-N 247.342 1.606 0 40 BDAB CN(CCN)[C@H]1CCCN(Cc2ccccc2)C1 54417038 MZQKEWUMXPKZHI-HNNXBMFYSA-N 247.386 1.542 0 40 BDAB C[C@H]1CCC[C@@H](NC(=O)c2ccc[nH]c2=O)C1 45210657 RLDMZLMXVXIGIW-VHSXEESVSA-N 234.299 1.683 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccc(N)c2)[C@H](C)CO1 52922512 GREHDHMDMKIMGQ-MNOVXSKESA-N 248.326 1.447 0 40 BDAB CN(C)C(=O)[C@H]1COc2ccccc2C1 12987486 KALYWWSAHMRRQE-SNVBAGLBSA-N 205.257 1.326 0 40 BDAB CCCn1nnnc1COc1cccnc1C 96007468 FBZYBGBPLIUQCJ-UHFFFAOYSA-N 233.275 1.366 0 40 BDAB COC(=O)c1ccc2c(c1)C[C@@H](C(C)=O)OC2=O 5032214 ZQHUYFLNNXIOGK-NSHDSACASA-N 248.234 1.144 0 40 BDAB C[C@@H](OC(=O)c1cc2ccccc2s1)C(N)=O 5088203 ADNDGYFUTFJKJQ-SSDOTTSWSA-N 249.291 1.932 0 40 BDAB CCCOCC(=O)NCc1nccn1C(F)F 84756735 JFEBIXACIDCXLR-UHFFFAOYSA-N 247.245 1.321 0 40 BDAB CCn1cc(C2CCN(CCOC)CC2)cn1 65463483 GUDCCNRVNAGMOY-UHFFFAOYSA-N 237.347 1.729 0 40 BDAB C[C@@H](NC(=O)NCC(F)(F)F)C(C)(C)O 65516266 LUVHIRREPQTCJE-RXMQYKEDSA-N 228.214 1.007 0 40 BDAB CCCC[C@H](CC)CNC(=O)COCC(=O)O 4784760 MFSJFUQXARXQJR-JTQLQIEISA-N 245.319 1.420 0 40 BDAB CCCCNc1nc(CC(=O)O)cs1 8024958 WBSQVCGMIYTJFR-UHFFFAOYSA-N 214.290 1.982 0 40 BDAB Cc1cnn(C2CN(CCc3ccccn3)C2)c1 71878792 JENZKKMIVVHKBD-UHFFFAOYSA-N 242.326 1.686 0 40 BDAB O=C(O)CN1CCC(C(F)(F)F)CC1 83889901 UUTVKHVRDRNZCK-UHFFFAOYSA-N 211.183 1.345 0 40 BDAB in-vitro Cc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1 8672140 UHBOBJVSGUYSJN-UHFFFAOYSA-N 243.188 1.888 0 40 BDAB Cn1cc(Cl)c(COCC(F)F)n1 408716065 IMGAYSPBFVCRIL-UHFFFAOYSA-N 210.611 1.855 0 40 BDAB CC(=O)Nc1cccc2c1CCN2C(C)=O 545306308 QSSNBQIHGPYSCZ-UHFFFAOYSA-N 218.256 1.554 0 40 BDAB Cc1cc(C[C@@H](N)C(=O)O)cc(C)c1F 38530059 ZDXQFWPMVPQNOY-SECBINFHSA-N 211.236 1.397 0 40 BDAB CC(=O)Nc1ccc(N2CCNC2=O)cc1 34143562 JOEQMICKTAEIQP-UHFFFAOYSA-N 219.244 1.175 0 40 BDAB CCc1ncnc(-n2nc(C)cc2C)c1F 234216993 QCACDPAJANFSOJ-UHFFFAOYSA-N 220.251 1.981 0 40 BDAB NC(=O)COc1ccc(Cl)cc1F 216909348 MXHHAIMTTUXOCN-UHFFFAOYSA-N 203.600 1.343 0 40 BDAB CCN1C(=O)CCCc2cc(N)ccc21 35322974 KFGYWNGKMWHXML-UHFFFAOYSA-N 204.273 1.958 0 40 BDAB O=C(Nc1ccon1)c1n[nH]cc1Cl 35670724 LRCVSQDOJZXUCG-UHFFFAOYSA-N 212.596 1.303 0 40 BDAB CCn1nccc1CNC(=O)Cc1cccs1 32647797 KESNYEXRJODXBL-UHFFFAOYSA-N 249.339 1.823 0 40 BDAB Cn1ccc(COc2ccc(N)cc2F)n1 72209541 GJDSLERQKPUVTL-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB Cn1c(SCCN)nc2ccccc21 31892784 CTFUWMGIWZBDEU-UHFFFAOYSA-N 207.302 1.624 0 40 BDAB O=C(O)c1ccc(NC(=O)c2ccn[nH]2)cc1 37430599 WOHVWYQJPBIPOR-UHFFFAOYSA-N 231.211 1.360 0 40 BDAB CC(C)N1CCC[C@@H]1c1cc(CO)[nH]n1 72356941 MLCLQIROWHTHOE-LLVKDONJSA-N 209.293 1.447 0 40 BDAB Cc1noc(-c2c[nH]c(=S)nc2N)n1 70451458 JWSJRMRSSURMBP-UHFFFAOYSA-N 209.234 1.080 0 40 BDAB CNC[C@H]1CCc2nnc(C(C)C)n2C1 72226601 YNMMPOIVCRDIHX-SECBINFHSA-N 208.309 1.183 0 40 BDAB CNC(=O)CSCc1cncc(C)c1 225642577 JYFDVVXOHSUAPP-UHFFFAOYSA-N 210.302 1.369 0 40 BDAB CCNC(=O)c1cc2cc(OC)ccc2oc1=O 226037910 FFWJYRZFWIRKDZ-UHFFFAOYSA-N 247.250 1.551 0 40 BDAB CCC[C@H](C)NC(=S)Nc1ncccn1 225177365 QFDSWHSROREWHD-QMMMGPOBSA-N 224.333 1.952 0 40 BDAB OCc1ccc2ncc(Br)n2c1 89201979 OUPGBFXBSKELCN-UHFFFAOYSA-N 227.061 1.589 0 40 BDAB C[C@@H](Oc1nn(C)c2ccccc12)C(=O)O 225770631 AYGDOPMCMYDWJF-SSDOTTSWSA-N 220.228 1.425 0 40 BDAB OCc1ccc(Br)nc1Cl 82046740 GTAIWEUPYUVFOX-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB Cc1ccc(S(=O)(=O)N2C[C@H](C)[C@@H]2C)o1 336298941 XHAWPMSWHQPOKW-CBAPKCEASA-N 229.301 1.617 0 40 BDAB O=C(c1ccncc1)N1CCc2ncncc2C1 96122700 CLMFJOLYTHJLBE-UHFFFAOYSA-N 240.266 1.070 0 40 BDAB Cc1nc(C2CC2)cc(N2CC[C@@H](C(=O)O)C2)n1 96516900 YRKHWBFSKJLCTF-SNVBAGLBSA-N 247.298 1.573 0 40 BDAB COC(=O)C(=O)c1cc(F)cc(Cl)c1 95729557 GJZFKFDESPXIPZ-UHFFFAOYSA-N 216.595 1.835 0 40 BDAB O=c1[nH]cnc2c1[C@@H](c1cccc(Cl)c1)CN2 96517545 VOXRRQFFEWNVCM-SECBINFHSA-N 247.685 1.981 0 40 BDAB CCOc1ccc([C@H](N)c2nc[nH]n2)cc1OC 95534270 HKOCOCGWZWDISA-NSHDSACASA-N 248.286 1.260 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@@H]2CNCC[C@@H]21 96249211 FTALEENNIGJITL-YPMHNXCESA-N 248.301 1.650 0 40 BDAB CC(C)C[S@@](=N)(=O)c1cnn(C)c1 256052324 MWBYHWNGJLMWFT-CYBMUJFWSA-N 201.295 1.482 0 40 BDAB OCC[C@H](O)c1ccn(CC2CCC2)n1 252492306 MIDSQKNXBCSDQI-NSHDSACASA-N 210.277 1.099 0 40 BDAB CCOc1ccccc1[C@@H]1CNC[C@H]1CO 396970881 KDXIMIHSZYAWDX-CMPLNLGQSA-N 221.300 1.381 0 40 BDAB c1ncc(CN2CCn3nc(C4CC4)cc3C2)[nH]1 575414141 DGZPWLYNNKRZGX-UHFFFAOYSA-N 243.314 1.499 0 40 BDAB CN(Cc1ccc(F)cc1)[C@@H]1CCOC1=O 65517480 YECYVVJJXSPQAX-LLVKDONJSA-N 223.247 1.573 0 40 BDAB NCc1nccc(Br)c1F 953077329 ZBZOYHRGLHSWCO-UHFFFAOYSA-N 205.030 1.442 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1 15300573 UMSVASYRWDLZGP-CYBMUJFWSA-N 248.326 1.578 0 40 BDAB CCN(CC)CCNCCC(F)(F)F 58946823 CYHJFWKIQMHEPK-UHFFFAOYSA-N 212.259 1.870 0 40 BDAB in-vitro COc1ccc(CN[C@H]2CCOC2)c(OC)c1 76683745 CFGLOWRCWXUDSW-NSHDSACASA-N 237.299 1.582 0 40 BDAB Cc1noc(C)c1NC(=O)[C@H]1CCCO1 84025517 FVMLMPWGUOMRCE-MRVPVSSYSA-N 210.233 1.409 0 40 BDAB CC(C)(C)CC(=O)N[C@H]1CC[C@H](N)CC1 100809664 MXTMMMIPAAPPOO-AOOOYVTPSA-N 212.337 1.809 0 40 BDAB Cc1ccc(NC(=O)/C=C2/NC(=O)CS2)cc1 100142373 GJXAMSUVGWUBBP-SDQBBNPISA-N 248.307 1.638 0 40 BDAB ClC1(c2nccs2)CCNCC1 1536219810 GSRCPKGXHLEZII-UHFFFAOYSA-N 202.710 1.961 0 40 BDAB COC(=O)c1c(N)ccnc1C(F)(F)F 115411638 INZALLBQCFNGAE-UHFFFAOYSA-N 220.150 1.469 0 40 BDAB NC[C@H](O)CNc1ccccc1Br 5162267 SFEBOPIYELCDSW-ZETCQYMHSA-N 245.120 1.181 0 40 BDAB O=c1[nH]c(N2CCCCC2)nc2ccccc12 5422141 LDRDHYQDRVRUPE-UHFFFAOYSA-N 229.283 1.913 0 40 BDAB COCCc1ccc(O[C@H]2CCNC2)cc1 14632290 DDWDKHMNQHMXBN-ZDUSSCGKSA-N 221.300 1.616 0 40 BDAB Cc1ccccc1C(=O)N1CCN[C@H](C)C1 14984844 FQKXQGRMNAHYBN-LLVKDONJSA-N 218.300 1.429 0 40 BDAB NC(=O)[C@H]1CCCN1C(=S)Nc1ccccc1 16312695 CEBFPKRIWWLRAG-SNVBAGLBSA-N 249.339 1.333 0 40 BDAB OC1(Cn2cnc3ccccc32)CCNCC1 19376687 CERBDBHTMBDLSV-UHFFFAOYSA-N 231.299 1.151 0 40 BDAB CCN1C(=O)N/C(=C/c2cccs2)C1=O 361653 VXGWHOWFMKGCDF-SOFGYWHQSA-N 222.269 1.661 0 40 BDAB CC(=O)n1c(=O)oc2cc(Cl)ccc21 374837 LKUXJOOIARDESC-UHFFFAOYSA-N 211.604 1.908 0 40 BDAB CN(Cc1ccccc1)C(=O)C[C@H]1CCCN1 42165575 WLVNLEPGEAWKLI-CYBMUJFWSA-N 232.327 1.787 0 40 BDAB COC(=O)C(=O)CC(=O)c1c(F)cccc1F 100576331 SINDSIHKSFOEOX-UHFFFAOYSA-N 242.177 1.280 0 40 BDAB in-vitro COc1ccc(C)cc1CC(=O)N1CCOCC1 32740554 XACOWCYUIDOMOZ-UHFFFAOYSA-N 249.310 1.405 0 40 BDAB Cc1ccccc1[C@]1(C)NC(=O)NC1=O 22172230 ISQYMAJQGFCFJW-NSHDSACASA-N 204.229 1.050 0 40 BDAB in-vitro CN(C)c1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)cn1 103572402 OMPHMDKBPJXEAA-JQWIXIFHSA-N 245.326 1.772 0 40 BDAB CCOC(=O)CC1=CN2CCN=C2S1 39893 SSECOEWESJDVSJ-UHFFFAOYSA-N 212.274 1.199 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@@H]1CCCNC1 37470166 NVISSTNTBKVSPW-SNVBAGLBSA-N 228.336 1.995 0 40 BDAB O=c1[nH]cc(Nc2ccc(Cl)cc2)c(=O)[nH]1 507521 SROJENLCSGSLED-UHFFFAOYSA-N 237.646 1.460 0 40 BDAB Cc1oc2ncn(CCN(C)C)c(=N)c2c1C 8990602 DFASZFWABFBAAR-UHFFFAOYSA-N 234.303 1.287 0 40 BDAB C1=Nc2c(nnn2Cc2ccccc2)CN1 1563948 FMGJMXYNPRYGDY-UHFFFAOYSA-N 213.244 1.089 0 40 BDAB COc1c(C)n(C)n(-c2ccccc2)c1=O 1584770 LJUSOINZRQFKAZ-UHFFFAOYSA-N 218.256 1.493 0 40 BDAB CCNc1cc(C(=O)OC)cc(C(=O)OC)c1 1667157 ONNUJBXNPZTHNE-UHFFFAOYSA-N 237.255 1.692 0 40 BDAB Cc1ccc(OCc2ccccc2)n[n+]1[O-] 1692104 ZOIPLEOYXRZIFJ-UHFFFAOYSA-N 216.240 1.602 0 40 BDAB Cc1cc(C)n(CCC(=O)Nc2ccon2)n1 2778910 XVJHHTVOXFNDKY-UHFFFAOYSA-N 234.259 1.517 0 40 BDAB Cc1ccc(-c2n(O)c(C)c(C)[n+]2[O-])cc1 3190198 OPPHQUILEYBWSH-UHFFFAOYSA-N 218.256 1.951 0 40 BDAB O=C(O)CCn1c(C(=O)O)cc2sccc21 4355143 UZXOVLIREKBRAE-UHFFFAOYSA-N 239.252 1.876 0 40 BDAB O=C(NC(=S)N1CC=CCC1)c1ccccc1 6514547 RXEJNQQARADWAQ-UHFFFAOYSA-N 246.335 1.963 0 40 BDAB NC[C@H](c1ccccc1F)n1cccn1 43046034 UIHUIKGKBNVGFR-LLVKDONJSA-N 205.236 1.570 0 40 BDAB OC[C@H]1[C@H]2C=C[C@H]3C2C2[C@H](C=C[C@H]21)[C@@H]3CO 101037344 KKIBXPXHVBXFMN-ZOSVETCMSA-N 218.296 1.067 0 40 BDAB CCCc1[nH]c2ncnn2c(=O)c1Cl 8021219 KNRACTSLSJPQIO-UHFFFAOYSA-N 212.640 1.024 0 40 BDAB Cc1ccc(C(=O)O[C@H]2CCOC2=O)s1 3255505 XLBPXSRCJNRDPS-ZETCQYMHSA-N 226.253 1.529 0 40 BDAB O=C(c1cc[nH]n1)N1CCc2sccc2C1 44966119 HQMICFYTGWEFDJ-UHFFFAOYSA-N 233.296 1.670 0 40 BDAB O=C1NCC[C@]12CCCN(Cc1ccco1)CC2 108528474 SURKEQRZEKPVJO-AWEZNQCLSA-N 248.326 1.772 0 40 BDAB CC(C)CC[C@H](C)NC(=O)[C@H]1CSCN1 36135679 SLVQPNCXOMFYSP-VHSXEESVSA-N 230.377 1.590 0 40 BDAB in-vitro CC[C@H](C)NC(=O)/C=C\C(=O)N[C@H](C)CC 104185577 GHAWCKLCPDZIKY-UVDDSTKKSA-N 226.320 1.372 0 40 BDAB C[C@H]1C[C@H]1C(=O)N1CCC2(CC(N(C)C)C2)C1 108524932 HZWNIUGPDMFZAR-WDBLDGLGSA-N 236.359 1.585 0 40 BDAB COc1cc(CNC(=O)C(C)C)ccn1 29195939 POZOMPQBBMPSSB-UHFFFAOYSA-N 208.261 1.362 0 40 BDAB CN(C)C[C@H]1c2ccccc2CCN1C 22029652 FTDUASQTTRDXDB-ZDUSSCGKSA-N 204.317 1.777 0 40 BDAB C[C@H](CO)N(C)C(=O)[C@H]1OCCc2ccccc21 97032119 NGFUUKPAVPIBCO-MFKMUULPSA-N 249.310 1.140 0 40 BDAB CCn1ncc(-c2cc(CN)no2)c1C 26545442 AIXXFJRAGBIASO-UHFFFAOYSA-N 206.249 1.325 0 40 BDAB COc1cc2cc(N)cnc2cc1OC 13737698 KUURJKFCQSUOFM-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB O=[S@@](c1cnns1)C1CCCCC1 5200402 GEQPRZIULWIIQP-ZDUSSCGKSA-N 216.331 1.978 0 40 BDAB O=C(/C=C/c1ccco1)NCCCn1ccnc1 5387508 CUZLYUGPZBSSQW-SNAWJCMRSA-N 245.282 1.696 0 40 BDAB CC(C)NS(=O)(=O)c1c(F)cccc1F 7305937 QEWWPEMLRYNNOU-UHFFFAOYSA-N 235.255 1.652 0 40 BDAB Nc1onc(-c2ccccc2)c1C(=O)O 20272869 HCZDOOMLZOGLNX-UHFFFAOYSA-N 204.185 1.622 0 40 BDAB CCNS(=O)(=O)Cc1ccc(F)cc1 16578245 XYQKYGZWSZZGOM-UHFFFAOYSA-N 217.265 1.265 0 40 BDAB Cc1ccc(OCCN(C)[C@@H]2CCOC2=O)cc1 69454839 BDOIBQVWZWYPCC-CYBMUJFWSA-N 249.310 1.621 0 40 BDAB CC(C)[C@H](O)Cc1nc([C@@H]2CCCO2)no1 83715268 VCUPJXUKMIDKEK-BDAKNGLRSA-N 226.276 1.481 0 40 BDAB C[C@H]1CN(Cc2csnn2)C(C)(C)CO1 97139457 ZIQXRMDGLDEQIC-QMMMGPOBSA-N 227.333 1.537 0 40 BDAB OC[C@@H]1CCCN1c1cc(N2CCCC2)ncn1 69737134 DVXMSFHXDSXGHW-NSHDSACASA-N 248.330 1.038 0 40 BDAB COc1cc(N)c(C(=O)C2CC2)cc1OC 8814630 TXVKKFFJUVDLIM-UHFFFAOYSA-N 221.256 1.879 0 40 BDAB Cn1c2cc(F)ccc2c2ncnc(NN)c21 408712491 UJWMUGXTUCYWKO-UHFFFAOYSA-N 231.234 1.546 0 40 BDAB CC1CCC(CNCCc2ncnn2C)CC1 95978511 VQZOAINKRFEQIJ-UHFFFAOYSA-N 236.363 1.774 0 40 BDAB COc1ccnc(NC(=O)c2ccncc2)c1 89985469 SGJNFICYJMDNJL-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB C[C@@H](NC(=O)NC1CCCC1)[C@H]1CCCO1 31042556 YXGCGUHJFAOOOS-MWLCHTKSSA-N 226.320 1.796 0 40 BDAB CC(C)C(=O)CNC(=O)c1ccccc1 34069892 KRYTZTOHCVMWJA-UHFFFAOYSA-N 205.257 1.642 0 40 BDAB Cn1cc([C@@H]2SCC(O)=Nc3[nH]ncc32)cn1 79476512 OMEPIXIVHULMDC-VIFPVBQESA-N 249.299 1.567 0 40 BDAB NC[C@H](CO)[C@@H](c1ccccc1)N1CCCCC1 72210331 KGTXLTAWHMNUME-HUUCEWRRSA-N 248.370 1.781 0 40 BDAB CSCC[C@H](NCc1ccccc1)C(=O)O 37952467 FOOSYQFGVYKUAE-NSHDSACASA-N 239.340 1.983 0 40 BDAB CN1C(=O)[C@H](N)[C@@H]1c1ccc(C(F)(F)F)cc1 72228297 ZXIJYYOKKAEBJR-BDAKNGLRSA-N 244.216 1.546 0 40 BDAB COC(=O)C[C@]1(C)[C@H]2CC[C@]1(C)C(=O)C2 72207278 FKSIAZGQUYVQCA-XXILOJSOSA-N 210.273 1.945 0 40 BDAB CCn1nc2[nH]c(=O)cc(C(=O)O)c2c1C1CC1 35655591 OASCOKZEWALBGO-UHFFFAOYSA-N 247.254 1.320 0 40 BDAB CCc1nnc2ccc(N3CCCC3)nn12 32071408 RYHJLHFDUFEANH-UHFFFAOYSA-N 217.276 1.287 0 40 BDAB O=C(O)CN1CCC[C@H](N2CCCCC2)C1 218802425 NZMQNNMDBXZDLY-NSHDSACASA-N 226.320 1.021 0 40 BDAB C[C@@H]1COc2ccccc2N1C(=O)[C@@H]1CCCO1 72532307 OBYCTCCPEGUPQZ-MFKMUULPSA-N 247.294 1.980 0 40 BDAB COc1ccc(-n2ccnc2C(=O)O)cc1 75394783 JNABWAUEPLPOJY-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB O=C(O)[C@@H]1OCCO[C@H]1c1cccc(F)c1 217699046 HAEVUZVKJREVCC-VHSXEESVSA-N 226.203 1.367 0 40 BDAB COC(=O)CC(=O)Nc1ccc(F)cc1F 71780602 WUYRYPMGEJJAHJ-UHFFFAOYSA-N 229.182 1.466 0 40 BDAB Cc1ccsc1C(=O)N1CCN[C@@H](C)C1 72203693 NUXQGRHLFBZLGD-VIFPVBQESA-N 224.329 1.490 0 40 BDAB CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1C=CCC1 79052365 AWUZWJGYASYJND-SNVBAGLBSA-N 245.344 1.539 0 40 BDAB OCCN1CCC[C@H](c2ccccn2)C1 72381324 BTTSYNKLEYNRJC-NSHDSACASA-N 206.289 1.253 0 40 BDAB CCNC[C@H](O)c1ccc(Br)cn1 130119725 IRAQEZLBWAGRMY-VIFPVBQESA-N 245.120 1.487 0 40 BDAB O=C(O)[C@@H]1CNC[C@@H]1c1ccc(Cl)s1 224306507 KTPHIOKSFDKSOH-NTSWFWBYSA-N 231.704 1.789 0 40 BDAB O=C(NCC1(CO)CC1)Nc1ccccc1 49030175 LREDFYYQDSHNSS-UHFFFAOYSA-N 220.272 1.581 0 40 BDAB CCC(CC)(CC)NC(=O)c1cc(N)n[nH]1 83387838 HCVCJQXJFLMFFO-UHFFFAOYSA-N 224.308 1.691 0 40 BDAB CN1CCC[C@@](O)(CN(C)C2CCCCC2)C1 41124018 LSJPAXOHVZTAFI-AWEZNQCLSA-N 240.391 1.708 0 40 BDAB N#Cc1ccc(=NCC2CCCCC2)[nH]n1 381501152 PCFHPSBDVZIPJK-UHFFFAOYSA-N 216.288 1.762 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cscn1 41499223 SHBFOBCVBUYKTJ-SSDOTTSWSA-N 212.274 1.052 0 40 BDAB CCn1cc(NC(=O)Nc2c(C)n[nH]c2C)cn1 48350938 ZWYDCIZVFBAOOT-UHFFFAOYSA-N 248.290 1.887 0 40 BDAB O=C(O)CCc1cnc(C(F)(F)F)nc1 40546804 RHXVLHCMDOSPPU-UHFFFAOYSA-N 220.150 1.513 0 40 BDAB COc1cc(OC)cc(C2(C(=O)O)CC2)c1 83035940 GHYRJDAVVAXCHC-UHFFFAOYSA-N 222.240 1.820 0 40 BDAB CCNC(=O)CSC(=S)N1CCCC1 97603775 FFGJSCMRDVMFJT-UHFFFAOYSA-N 232.374 1.236 0 40 BDAB Clc1ncnc2nc(Cc3ccncc3)[nH]c12 96511228 NNJWEURTMZDETJ-UHFFFAOYSA-N 245.673 1.992 0 40 BDAB C[C@@H]1C[C@H]2CCCC[C@H]2N1CCOCCO 245281199 AEKYJAVJPHURDG-JHJVBQTASA-N 227.348 1.648 0 40 BDAB CC(C)n1nccc1CNCCN(C)C 256051365 IWIJZUMMSNEXCS-UHFFFAOYSA-N 210.325 1.115 0 40 BDAB CCONC(=O)N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 251687099 OKXWVSHSKKXCNY-RXKWGBCNSA-N 210.277 1.282 0 40 BDAB C[C@@H]1[C@H](CCN)CN1C(=O)OC(C)(C)C 575447763 SZBDDZNBOAMQKF-RKDXNWHRSA-N 214.309 1.591 0 40 BDAB COc1cccc2nc(O)c(C)c(O)c12 685937439 VAVMZUKTYQXWKR-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB Cc1cc(C(=O)N2C[C@@H]3CC[C@@H](N)[C@H]3C2)c(C)o1 248619200 MOOXXHLODCNFJL-WCFLWFBJSA-N 248.326 1.706 0 40 BDAB CC(C)C[C@H](CO)N[C@H]1CCCSC1 61589025 AWMFTCXRALPUQR-WDEREUQCSA-N 217.378 1.879 0 40 BDAB C[C@@H]1COCCN1C(=O)c1n[nH]c2ccccc12 40512378 QBFOMZVUEOXSCK-SECBINFHSA-N 245.282 1.424 0 40 BDAB O[C@@H]1CCN(c2cc(C(F)(F)F)ccn2)C1 80788117 IRVKEYXAUUVVRA-MRVPVSSYSA-N 232.205 1.671 0 40 BDAB COC(=O)c1ccc(N)nc1Br 95762510 HEJCHHYPGOKJGZ-UHFFFAOYSA-N 231.049 1.213 0 40 BDAB Cc1cccc(-c2nc([C@@H]3COCCN3)no2)c1 96001488 DXJDNNNUYHWFOY-NSHDSACASA-N 245.282 1.706 0 40 BDAB CCOC(=O)c1nsc(C(=O)OCC)c1N 874551 WOGOCIDRKQQKBG-UHFFFAOYSA-N 244.272 1.079 0 40 BDAB Cc1ccc(CNCC[S@@](C)=O)cc1F 89643386 DJYSCSFYXBWULM-HNNXBMFYSA-N 229.320 1.602 0 40 BDAB C[C@@H]1[C@@H](NCCO)C[C@H]1c1ccccc1 96009136 GCUJBNIVAOTURQ-UHTWSYAYSA-N 205.301 1.761 0 40 BDAB CCOC(=O)/C=C/c1ccc(OC)cc1O 205132581 XFXBVFUUEWWMFT-FNORWQNLSA-N 222.240 1.977 0 40 BDAB COC(=O)c1ccc2c(c1)OCCCN2 213383461 YTOUGCVWECYBRR-UHFFFAOYSA-N 207.229 1.668 0 40 BDAB C[C@H]1CCCC[C@@H]1Nc1ncnc2c1nnn2C 5442433 RKJRFNBRTPBGTA-IUCAKERBSA-N 246.318 1.749 0 40 BDAB COC(=O)c1cnc(Cl)c(C(F)(F)F)n1 260683919 HIYPYTSNHTXCOD-UHFFFAOYSA-N 240.568 1.935 0 40 BDAB CCCCC1(C(C)C)C(=O)NC(=O)NC1=O 5647327 TZEHVHWISALEFS-UHFFFAOYSA-N 226.276 1.185 0 40 BDAB O=C(O)C[S@](=O)c1cccc2cccnc12 11804083 WMBCUVNBNVOZOM-MRXNPFEDSA-N 235.264 1.427 0 40 BDAB Cn1nc(C2CC2)cc1COCCCC(=O)O 12398870 QDFQJJBBPMQRED-UHFFFAOYSA-N 238.287 1.679 0 40 BDAB COc1ccc2c(c1)CCc1nc(N)nc(N)c1-2 15894696 PTYPACYJLPCXBJ-UHFFFAOYSA-N 242.282 1.415 0 40 BDAB O=C(O)CC(=O)Cc1nc2ccccc2s1 16739577 IFTCUAKGYOVLHH-UHFFFAOYSA-N 235.264 1.883 0 40 BDAB Cc1nnc(CN(C)[C@@H](C)c2ccncc2)o1 162442543 YYMMSICAQOHFCV-VIFPVBQESA-N 232.287 1.966 0 40 BDAB CCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 47080888 WMKUYUAMXKWJMX-UHFFFAOYSA-N 233.271 1.226 0 40 BDAB CCn1nccc1CN(C)Cc1nnc(C)o1 352342241 PWQIUWXUGWOOHW-UHFFFAOYSA-N 235.291 1.226 0 40 BDAB CC1(C)COC[C@@H]1NCc1ccncc1F 336227774 GTOHKSRUTQWCHZ-NSHDSACASA-N 224.279 1.735 0 40 BDAB COc1ncccc1C(=O)NCc1cccnc1 44442809 LFTWYEDYZOVHBG-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB Oc1nnc(C2CC=CC2)n1C[C@@H]1CCCO1 585650557 AWZNDHGHOBGQIM-JTQLQIEISA-N 235.287 1.596 0 40 BDAB CC(C)(C)c1ccc(=N[C@@H]2CC[C@@H]2O)[nH]n1 585297349 BDPJRQFQRVFUCE-BDAKNGLRSA-N 221.304 1.131 0 40 BDAB CN(Cc1cccnc1)C(=O)c1ccncc1 40457450 WWWBVVGOSLLVKT-UHFFFAOYSA-N 227.267 1.749 0 40 BDAB Cc1cccc(NC(=O)c2ccc(=O)[nH]c2)n1 20304821 MZXKPCIMWBJYHI-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB C[C@H](C(=O)NCC1CCCCC1)S(C)(=O)=O 40527805 RSFUPYPLQQKAQN-SECBINFHSA-N 247.360 1.116 0 40 BDAB C[C@@H](NC(=O)COCC1CC1)c1ccncc1 40535373 PYTPEZONKOGVEJ-SNVBAGLBSA-N 234.299 1.685 0 40 BDAB C[C@H]1CCCN(C(=O)c2cnn(C)c2)C1 32610819 QJWZNIUIVXDJKJ-VIFPVBQESA-N 207.277 1.292 0 40 BDAB Cc1ccc2[nH]c(=S)n(C)c(=O)c2c1 32628018 FVXUYCAQINXRCR-UHFFFAOYSA-N 206.270 1.905 0 40 BDAB in-vitro CCCCNC(=O)[C@H](C)NC(=O)c1ccco1 21874484 BIKYAXGIADZFEK-VIFPVBQESA-N 238.287 1.314 0 40 BDAB O=C(O)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 21924086 NNMFHYLZRLDOPL-LLVKDONJSA-N 246.266 1.696 0 40 BDAB COC(=O)[C@H](C)NC(=O)Cc1ccccc1C 42206203 AXLJTHJROGPBNV-JTQLQIEISA-N 235.283 1.215 0 40 BDAB CCN(CC)CC[C@H](C(N)=O)c1ccccc1 1700047 HFBSQJRAVKIURY-ZDUSSCGKSA-N 234.343 1.987 0 40 BDAB CCN(CC)C(=O)c1csc(NC(C)=O)n1 23157107 YWYHDJILFCISKP-UHFFFAOYSA-N 241.316 1.584 0 40 BDAB O[C@@H](c1ccccc1)n1nnc2ccccc21 3159462 LMFNGTMTWJOPEP-ZDUSSCGKSA-N 225.251 1.971 0 40 BDAB C[C@@H](CC(=O)NC1=NCCS1)n1ccnc1 12546415 AVIKIEMJKSYEIP-QMMMGPOBSA-N 238.316 1.053 0 40 BDAB O=C(NC1CC1)N1CCC(N2CCCC2)CC1 42933538 SUTCJKRANWBZDX-UHFFFAOYSA-N 237.347 1.419 0 40 BDAB CC1=C(C(=O)O)[C@@H](c2ccccc2)CC(=O)N1 4962813 MNMDMPKCLQCVPF-SNVBAGLBSA-N 231.251 1.649 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](N)C2)c(C)n1 55331127 KTFMZHOGHAJSIX-LLVKDONJSA-N 233.315 1.262 0 40 BDAB Oc1nc2nonc2nc1Nc1ccccc1F 8926748 QYUFYLGYGFBHBM-UHFFFAOYSA-N 247.189 1.601 0 40 BDAB COc1c2ccc(C(=O)O)cc2nn1C 26423794 GMKIZCNHXPWDGI-UHFFFAOYSA-N 206.201 1.280 0 40 BDAB in-vitro CN(CC(=O)Nc1ccncc1)Cc1ccco1 58196592 OOXAQUAJKXTYFA-UHFFFAOYSA-N 245.282 1.745 0 40 BDAB CNC(=O)CCc1nc(-c2ccc(C)cc2)no1 2426978 AALQHJALJXMNAP-UHFFFAOYSA-N 245.282 1.724 0 40 BDAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)N1CCOCC1 100984830 AQUSXSLMNXJCCR-SDDRHHMPSA-N 238.331 1.464 0 40 BDAB O=C(O)COc1cccc2c1NC(=O)CC2 11730311 VKGWFVBVIMYIEQ-UHFFFAOYSA-N 221.212 1.035 0 40 BDAB O=C(O)C12C[C@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 100002634 HBNIPLONHFFQIY-WWAQEKKBSA-N 248.286 1.053 0 40 BDAB CCOc1ccc(NC(=O)C(C)(C)OC)cn1 176683366 QAXWNTUQGSJRBF-UHFFFAOYSA-N 238.287 1.844 0 40 BDAB COc1c(C(=O)O)c(O)nc2c(OC)cccc12 8952250 FNXGDPWXITYSJO-UHFFFAOYSA-N 249.222 1.656 0 40 BDAB biogenic O=c1[nH]c2c(Cl)cc(F)cc2c(=O)o1 62821931 VLRSNCFREMBXBW-UHFFFAOYSA-N 215.567 1.274 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)C1CC1 24997732 QLWMFIBYUOWGLP-SNVBAGLBSA-N 219.288 1.324 0 40 BDAB Cc1ccc(C(=O)CN2C(=O)CSC2=O)cc1 38536776 XIWUAWCJJDFRED-UHFFFAOYSA-N 249.291 1.873 0 40 BDAB NNc1nc2cc3c(cc2s1)OCCO3 3866258 PUZHURASRHZHGT-UHFFFAOYSA-N 223.257 1.353 0 40 BDAB c1ccc(-c2noc([C@H]3COCCN3)n2)cc1 83072903 KMOCWRDCLWMNIS-SNVBAGLBSA-N 231.255 1.398 0 40 BDAB CCn1cc(NC(=O)NC(C)C)ccc1=O 49200455 JNIXQMHNMRUEBK-UHFFFAOYSA-N 223.276 1.398 0 40 BDAB CCOC(=O)[C@H](C)[C@@H](O)C(F)(F)F 4255798 MFRIOKNLYRUYHP-RFZPGFLSSA-N 200.156 1.109 0 40 BDAB C1=CC[C@@H](CNCCCN2CCOCC2)CC1 4559160 QDBFOYVRKFPXBU-CQSZACIVSA-N 238.375 1.655 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2cccc(F)c2)CN1 14632543 BFZJTRBZXQIPDE-QWRGUYRKSA-N 239.246 1.108 0 40 BDAB COc1cc2[nH]c3c(=O)[nH]ncc3c2cc1OC 5817906 QFKQBPWFTDLFDP-UHFFFAOYSA-N 245.238 1.422 0 40 BDAB O=C(NCCN1CCCCCC1)[C@@H]1CCCO1 71884710 KWSJUTIZBZFFNE-LBPRGKRZSA-N 240.347 1.158 0 40 BDAB O=C1Nc2ccccc2C[C@H]1CCCO 64874317 VXSXTFDFCZMXHK-SNVBAGLBSA-N 205.257 1.570 0 40 BDAB CCOC(=O)NC(=O)CSC1=NCCS1 8244689 PSUYEAIUNGRQHW-UHFFFAOYSA-N 248.329 1.095 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)CCn1cncn1 69348706 XFYLWYXXNKSRPK-SNVBAGLBSA-N 248.286 1.009 0 40 BDAB C[C@@H](Cn1cccn1)NCc1noc(C2CC2)n1 69371132 XBHMQCXPRAVFNF-VIFPVBQESA-N 247.302 1.322 0 40 BDAB Cc1cnn(C[C@H](C)NCc2nc(C)c(C)o2)c1 69571415 AHJPRPHMTBLEIQ-JTQLQIEISA-N 248.330 1.975 0 40 BDAB Cc1c(C)n(C[C@H]2CCCO2)c2ncnc(N)c12 8707041 NNAQFXXSPQYLNJ-SNVBAGLBSA-N 246.314 1.809 0 40 BDAB Cc1cccc(N2CC[C@@H](C)[C@H](O)C2)n1 97163411 ZMLYNIIAMGIMGN-MWLCHTKSSA-N 206.289 1.597 0 40 BDAB Cc1nn(C)cc1CN1C[C@@H](C)OCC1(C)C 97139425 LQRMNWWYCFJXSY-SNVBAGLBSA-N 237.347 1.728 0 40 BDAB Cc1noc(CN2CCC(c3cn[nH]c3)CC2)n1 97202634 SLYRBAXDYZQGBF-UHFFFAOYSA-N 247.302 1.481 0 40 BDAB CCCC(=O)NCC(=O)OC[C@H]1C[C@@H]1C 84739862 CVJUPSYHJGZBGP-DTWKUNHWSA-N 213.277 1.102 0 40 BDAB CCNC(=O)N(C)CCc1nccs1 95435233 MBKSMUVWQHVOOD-UHFFFAOYSA-N 213.306 1.347 0 40 BDAB CC(C)(C)NC(=O)N1CCCC2(C1)OCCO2 95430339 LFXDDGSQDNWQJB-UHFFFAOYSA-N 242.319 1.333 0 40 BDAB COCc1ccc([C@H]2CNC[C@H]2C(=O)O)cc1 88570085 GZIIMYNXPZKWPB-VXGBXAGGSA-N 235.283 1.221 0 40 BDAB COc1ccc(CN2CCOC[C@H]2C)nc1 95986405 CGSHLXVGYVEORA-SNVBAGLBSA-N 222.288 1.311 0 40 BDAB NCc1cccc(CN2CCC(O)CC2)c1 22168727 FZBAJTZKEDTSPJ-UHFFFAOYSA-N 220.316 1.102 0 40 BDAB Cc1c[nH]nc1[C@H]1CN(c2ncccn2)CCO1 72381841 OEXOYZURZDTFGI-SNVBAGLBSA-N 245.286 1.086 0 40 BDAB CC[C@H](O)c1ccc(N2CCOCC2)nc1 72225489 VQBSAHUSSCWHKU-NSHDSACASA-N 222.288 1.362 0 40 BDAB O=C(O)[C@@H](c1ccncc1)N1CCCCC1 70453180 PLKDAEQFQNZXRH-LLVKDONJSA-N 220.272 1.693 0 40 BDAB O=C(O)c1cc(O)n(-c2ccc3c(c2)OCO3)n1 217700268 OOWOOKGKAIQRBJ-UHFFFAOYSA-N 248.194 1.005 0 40 BDAB CC1(C)COC(=O)[C@@H]1OC(=O)c1ccsc1 78768571 PUPPPRJZYMZZEX-QMMMGPOBSA-N 240.280 1.857 0 40 BDAB COc1cccc2c(C(=O)O)cc(=O)oc12 72220915 NPUMLTWHOICCRN-UHFFFAOYSA-N 220.180 1.500 0 40 BDAB NCC(=O)NCc1c(Cl)cccc1Cl 79420210 BSJKVMBUPPKGBW-UHFFFAOYSA-N 233.098 1.568 0 40 BDAB CCOC(=O)c1nc(C)oc1Br 72482061 WUYVDXANJRQDOO-UHFFFAOYSA-N 234.049 1.922 0 40 BDAB CC(C)N1CCn2c(nnc2[C@@H]2CCCN2C)C1 72373972 QQFJOKBPCVWPPS-NSHDSACASA-N 249.362 1.269 0 40 BDAB O=S1(=O)C[C@H](O)c2cc(Cl)ccc21 71788979 RKSPUXNPAQVIRM-ZETCQYMHSA-N 218.661 1.161 0 40 BDAB C[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)O 195541375 KLWZPATUINPFOU-NSHDSACASA-N 249.310 1.846 0 40 BDAB Cn1nc(OC[C@@H]2CCCO2)c2cc(N)ccc21 225771217 GDWOVQUCTNQOFZ-JTQLQIEISA-N 247.298 1.713 0 40 BDAB CCCCN1CCO[C@H](CN(C)C)C1 69814229 AVRZPWRFDCBTSZ-LLVKDONJSA-N 200.326 1.049 0 40 BDAB COc1ccc2c(O)c(C(=O)O)nnc2c1 225742916 KDAITGYDHFFZKM-UHFFFAOYSA-N 220.184 1.042 0 40 BDAB COc1cc(C=O)c(Cl)c(OC)c1O 1854257 GRIHRCLOUQZXPD-UHFFFAOYSA-N 216.620 1.875 0 40 BDAB Cc1cnc(S(=O)(=O)Cc2ccccn2)nc1 191028905 FQPPOLNIEJNMTN-UHFFFAOYSA-N 249.295 1.154 0 40 BDAB CCn1c(=O)c(Cl)nc2ncccc21 95097720 RPPLWBOHFFLHBK-UHFFFAOYSA-N 209.636 1.465 0 40 BDAB O=C(O)C1(C(=O)c2ccc(F)cc2)CC1 145257371 ANUMBKMMDZXRNC-UHFFFAOYSA-N 208.188 1.873 0 40 BDAB O=C(C1CC=CC1)N1CCO[C@H](CF)C1 335200851 VVKZQQSIZWKUHR-SNVBAGLBSA-N 213.252 1.150 0 40 BDAB CN1C[C@@H]2C[C@]2(NC(=O)c2cccc(F)c2)C1 96248948 OXPPFBGUMWIYTN-GWCFXTLKSA-N 234.274 1.260 0 40 BDAB O=C(O)CCn1c2c(ccc1=O)CCCC2 96528873 VTFQIDYRIGHYHP-UHFFFAOYSA-N 221.256 1.202 0 40 BDAB CCn1ncc(CN(C)C[C@H]2CCCN2)c1C 96523693 VUAZSDHCHYRBKS-CYBMUJFWSA-N 236.363 1.395 0 40 BDAB N[C@@H]1CCCN(Cc2n[nH]c3c2CCCC3)C1 96523544 IPZDWPJGRACUGD-SNVBAGLBSA-N 234.347 1.212 0 40 BDAB O=S(=O)(Nc1ccccc1)c1cn[nH]c1 37744512 ZPEPBCMKLQIQTD-UHFFFAOYSA-N 223.257 1.211 0 40 BDAB CSc1nc(Cl)ncc1C(=O)O 95627203 SISWCDGSFQYXKC-UHFFFAOYSA-N 204.638 1.550 0 40 BDAB CCN(CC)CCNCc1cn(CC)nc1C 256050417 DYONJOAYVSFRDJ-UHFFFAOYSA-N 238.379 1.643 0 40 BDAB CCN1CCN(Cc2cccs2)CC1 22454252 LUYLZTVDVDOJEO-UHFFFAOYSA-N 210.346 1.886 0 40 BDAB CCn1ncc2c1C[C@@H](C(=O)OC)CCC2 575425822 XJSGBLUJQYYTNC-VIFPVBQESA-N 222.288 1.571 0 40 BDAB O=C(O)CCc1nc(C2CCCC2)no1 37756641 YXOSVETVWIGMOW-UHFFFAOYSA-N 210.233 1.744 0 40 BDAB in-vitro COCCCCN[C@@H]1CCCSC1 61589320 MRDXTPPGQIOFSF-SNVBAGLBSA-N 203.351 1.898 0 40 BDAB CC(C)n1cnnc1S[C@@H]1C[C@H](C)OC1=O 40463010 KBXCPNRLVPCVLG-JGVFFNPUSA-N 241.316 1.655 0 40 BDAB NC1(c2nnc(-c3ccccc3)o2)CC1 83343610 FDJIKTZEHBFSSM-UHFFFAOYSA-N 201.229 1.684 0 40 BDAB CCN1CCC[C@@H]1CNCc1ccncc1 95223302 DGPJTESPWRLSFV-CYBMUJFWSA-N 219.332 1.656 0 40 BDAB in-vitro C[C@H]1C[C@@H]1C(=O)N(CC(=O)O)C1CCCCC1 97018092 UVMQIMPURICGNG-ONGXEEELSA-N 239.315 1.888 0 40 BDAB CC[C@@]1(C2=CCCCC2)C(=O)NC(=O)N=C1N 1677775 GQOBBLOIUJQHMN-LBPRGKRZSA-N 235.287 1.490 0 40 BDAB in-vitro C[C@@H](CC(=N)O)N[C@H]1CSC1(C)C 331989521 AHNQQJKOSQMWJC-BQBZGAKWSA-N 202.323 1.784 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(CN)CC1 261508963 YRHNMYALVMKKRW-GXFFZTMASA-N 240.347 1.982 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CN[C@@]2(C)C1 261508392 RXGWRXYPDLNXMB-CABZTGNLSA-N 226.320 1.605 0 40 BDAB C[C@@H](c1cccnc1)N1C(=O)[C@@H](C)NC1=S 15570304 XEJWVESPXISKTI-SFYZADRCSA-N 235.312 1.248 0 40 BDAB Cc1nccn1-c1cc(C(=O)O)ccn1 19812860 AEYOPLDMZVWEGY-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro Fc1cncnc1NCc1ccncc1 1775995799 JKSXVXQZQMRRQZ-UHFFFAOYSA-N 204.208 1.623 0 40 BDAB COc1cccc(C(=O)N2CCC2)c1OC 13021088 UXUWSOZSZCCHMI-UHFFFAOYSA-N 221.256 1.550 0 40 BDAB COC(=O)c1ncccc1N1CCCC1 89401285 QRFIQJFEVUADSY-UHFFFAOYSA-N 206.245 1.468 0 40 BDAB CN1CC[C@@H]2CN(C(=O)[C@]3(C)CC=CCC3)C[C@@H]21 456157170 CSHHGVMOOYJIET-VNHYZAJKSA-N 248.370 1.895 0 40 BDAB CCOCC(=O)Nc1ccc(N)cc1OC 20157196 KGCQEWFZIHAZSE-UHFFFAOYSA-N 224.260 1.252 0 40 BDAB COC(=O)c1c(C)noc1-c1cc(C)on1 122210 FDSIFWDGJSJXMP-UHFFFAOYSA-N 222.200 1.733 0 40 BDAB O=C(NCCN1CCCCCC1)c1cnccn1 40510065 FMVXVONOLXLSMA-UHFFFAOYSA-N 248.330 1.082 0 40 BDAB CO[C@@H](C)C(=O)NC[C@@H](C)c1ccccc1 40556086 BRRBBBOFJGAJQM-MNOVXSKESA-N 221.300 1.941 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)c1cccs1 40522598 VQFADWFOZXFCBP-VIFPVBQESA-N 235.312 1.763 0 40 BDAB Cc1nn(Cc2ccc(C(=O)O)cc2)c(C)c1N 12397056 JCVWHGQFLUPJMS-UHFFFAOYSA-N 245.282 1.829 0 40 BDAB in-vitro Cc1cccc(NC2=NC(N)=NC(C)(C)N2)c1C 203685 RLCCKONBYMJOPX-UHFFFAOYSA-N 245.330 1.725 0 40 BDAB CC(=O)c1c[nH]c(C(=O)Nc2cnn(C)c2)c1 47529874 GVWAKRXATNVGBY-UHFFFAOYSA-N 232.243 1.203 0 40 BDAB CNC(=O)c1cccc(N2CCCC2=O)c1 429254 IMSKRPPZYOSOFB-UHFFFAOYSA-N 218.256 1.173 0 40 BDAB Sc1nnc(Cn2nnc3ccccc32)o1 422542 CUSBARPXDQWRKC-UHFFFAOYSA-N 233.256 1.151 0 40 BDAB CC(C)NC(=O)c1ccc2c(c1)nnn2C 479802 WQZRBPXICNHQMV-UHFFFAOYSA-N 218.260 1.107 0 40 BDAB CC(=O)N(C)[C@@H](C)[C@H](O)c1ccccc1 2018438 ZZGMTCKULVMTDB-CABZTGNLSA-N 207.273 1.587 0 40 BDAB in-vitro COc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1 809642 KHAPNJNOROBLNT-NSHDSACASA-N 246.266 1.626 0 40 BDAB biogenic C[C@H](CO)SCc1nc(-c2ccco2)no1 79090512 FZRDTNKCCLRLKH-SSDOTTSWSA-N 240.284 1.944 0 40 BDAB O[C@H]1CCN(Cc2ccccc2)CC1(F)F 79065775 GQTXKSUYTZFNET-NSHDSACASA-N 227.254 1.889 0 40 BDAB in-vitro C[C@H]1Cc2cc3c(cc2CN1C)OCO3 1667099 ZLXWXQYVDYZSGF-QMMMGPOBSA-N 205.257 1.792 0 40 BDAB CC(=O)c1ccc(OS(=O)(=O)O)cc1 2516174 HOFGLAYWQRGTKC-UHFFFAOYSA-N 216.214 1.071 0 40 BDAB in-vitro Cc1ccc(C(=O)OCc2nc(C)no2)c(O)c1 23372517 ZMMQVWDAKBACRV-UHFFFAOYSA-N 248.238 1.749 0 40 BDAB N[C@H](CC(=O)O)C(=O)Nc1ccc(Cl)cc1 3881018 IPXMYXBUMMRRQA-MRVPVSSYSA-N 242.662 1.081 0 40 BDAB NCCNc1ccc(-c2ccccc2)nn1 33940810 MYIVBNAPMDWPSI-UHFFFAOYSA-N 214.272 1.514 0 40 BDAB in-vitro COc1cc(CNc2nccc(OC)n2)ccn1 42677944 DZNLCVKJHBYXDW-UHFFFAOYSA-N 246.270 1.501 0 40 BDAB COC(=O)c1ccc2c(c1)[C@@H](CN)CCC2 34361005 MVOKZEPYCPVZGX-LLVKDONJSA-N 219.284 1.852 0 40 BDAB NCC1CCN(CC2CCOCC2)CC1 52173131 PGXBAYLJMZWZOR-UHFFFAOYSA-N 212.337 1.084 0 40 BDAB O=C(O)[C@H](O)Cc1ccc2ncccc2c1 76164138 QBPAYWPMQRINJF-LLVKDONJSA-N 217.224 1.223 0 40 BDAB O=C(O)[C@@]12CCC[C@@H]1CN(CC1CC1)C2 34927154 JEJLOBFIYARNBY-ZYHUDNBSSA-N 209.289 1.583 0 40 BDAB in-vitro CCOC(=O)CS[C@@H](C)C(=O)OCC 43638342 BNZQBQIWVDXJOJ-ZETCQYMHSA-N 220.290 1.234 0 40 BDAB CCOc1ccc(CNCCO)cc1OCC 8324872 LLSCKJFTDJOMKF-UHFFFAOYSA-N 239.315 1.566 0 40 BDAB CCOC(=O)c1c(O)[nH]c(=O)c(CC)c1C 8830763 FLHWJKMEVNETFK-UHFFFAOYSA-N 225.244 1.128 0 40 BDAB in-vitro O=C(O)Cc1c[nH]c2nccc(Cl)c12 35570061 IZJVHSHRINPQTM-UHFFFAOYSA-N 210.620 1.843 0 40 BDAB in-vitro NC(=O)[C@@H](NCC1CCCC1)c1ccccc1 27014418 CHKKXBGDVDCPOU-ZDUSSCGKSA-N 232.327 1.993 0 40 BDAB CC[C@H](C)CNC(=O)[C@@H](N)CC(C)C 54472901 SOWWQDYNXSVQGB-UWVGGRQHSA-N 200.326 1.522 0 40 BDAB COc1ccc(NC(=O)c2ccncc2)cc1N 20344224 INNHQJUOPSTQPT-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB C[C@H]1CCCCN1S(=O)(=O)NC1CCCC1 27937189 MBRWVCWSZKEMGU-JTQLQIEISA-N 246.376 1.638 0 40 BDAB CC1(C)CC(=O)c2nc(C(=O)O)[nH]c2C1 22126550 VXYAZIJDENSMON-UHFFFAOYSA-N 208.217 1.263 0 40 BDAB O=C(CCc1ccco1)NCc1ccccn1 28643042 KVWDMCKTGHVWMV-UHFFFAOYSA-N 230.267 1.924 0 40 BDAB COc1cccc(-c2nnc(CN)o2)c1 11585631 FSBHKQJNKXAUCI-UHFFFAOYSA-N 205.217 1.204 0 40 BDAB OC[C@H]1[C@H]2C=C[C@H]3C2C2[C@@H]1C=C[C@H]2[C@@H]3CO 101037343 KKIBXPXHVBXFMN-RRMPHPIDSA-N 218.296 1.067 0 40 BDAB CC/C=C(\C)C(=O)NCCCn1ccnc1 46041275 JYAPMDRPMWHTKW-VZUCSPMQSA-N 221.304 1.746 0 40 BDAB C[C@@H](Cn1cccn1)NCc1ccco1 37154833 SORDPYVTZHBGMH-JTQLQIEISA-N 205.261 1.654 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)O)c1 13094536 NJHLXYNGPQOJLU-GMSGAONNSA-N 219.240 1.979 0 40 BDAB in-vitro CC(C)C[C@H](N)C(=O)N1CCCCCC1 19430869 OHNLKIUIFXVJHL-NSHDSACASA-N 212.337 1.762 0 40 BDAB O=C(Nc1nccs1)N(CCO)CC1CC1 49029583 XBEIFTUVZOEPIS-UHFFFAOYSA-N 241.316 1.379 0 40 BDAB CCCCS(=O)(=O)NCc1cccnc1 13947782 XVRUKCHRRUNMSU-UHFFFAOYSA-N 228.317 1.301 0 40 BDAB CCOc1nc(N(C)C)sc1C=O 14000131 PTTDSMSMSHGZBX-UHFFFAOYSA-N 200.263 1.420 0 40 BDAB CCc1nc2nc(C)c(C(C)=O)c(C)n2n1 6764330 LNHXAKSSPLVOAS-UHFFFAOYSA-N 218.260 1.506 0 40 BDAB Cc1cc(N2CCOCC2)nc(C(C)C)n1 5750155 MMUVMJBBYCJHQT-UHFFFAOYSA-N 221.304 1.745 0 40 BDAB c1ccc(-c2nc([C@H]3COCCN3)no2)cc1 95468201 RLYDOGRYZYMWTD-SNVBAGLBSA-N 231.255 1.398 0 40 BDAB in-vitro CNC[C@H](c1cccs1)N1CCOCC1 19862072 ADXIUXWVYBRUIW-SNVBAGLBSA-N 226.345 1.341 0 40 BDAB in-vitro CC(C)CC[C@H](C)NC(=O)Cn1ccnc1 96427115 HKQIHIOIDCRRDQ-NSHDSACASA-N 223.320 1.824 0 40 BDAB CO[C@@H]1c2ccccc2C(=O)N1C[C@@H]1CCCO1 9553952 QAVVPOAUUGGEFP-IINYFYTJSA-N 247.294 1.966 0 40 BDAB C[C@H]1CCCN(c2ncnc3c2cnn3C)C1 9531886 RDIHTAJLGKBRIK-VIFPVBQESA-N 231.303 1.600 0 40 BDAB O=C(O)[C@@H]1CCO[C@H]1c1ccc(F)cc1 70673145 MZJXQEMAVSUSSJ-ZJUUUORDSA-N 210.204 1.988 0 40 BDAB CC(=O)c1csc(NC(=O)C[C@H](C)N)n1 70886103 WLHPULBNCKTMEO-YFKPBYRVSA-N 227.289 1.022 0 40 BDAB COc1ccc(NC(=O)C(C)(C)N(C)C)cc1 84139891 WKIMXVQETOVGAH-UHFFFAOYSA-N 236.315 1.974 0 40 BDAB COc1ccnc(CN(C)CCN2CCCC2)c1 97085943 VMLJXHVERQGCAK-UHFFFAOYSA-N 249.358 1.618 0 40 BDAB Cc1ncccc1CN1CCC[C@H]([C@@H](C)O)C1 97162219 QXCIIZPYKHRBNN-OCCSQVGLSA-N 234.343 1.983 0 40 BDAB Cc1nc(Cn2nnnc2C)nc2ccccc12 95965689 ZRMWIECJLYRQMA-UHFFFAOYSA-N 240.270 1.281 0 40 BDAB CC(C)c1ccc2c(c1)[C@@H](O)[C@H](N)CCO2 62610688 IWSPSJWDEPDMDH-DGCLKSJQSA-N 221.300 1.953 0 40 BDAB COc1cc2c(cc1OC)-c1cc(=O)[nH]nc1C2 62716007 HCJDRFXPGGCQJE-UHFFFAOYSA-N 244.250 1.358 0 40 BDAB O=C(NCC(F)(F)F)c1cccnc1 38488697 MGAAHIIMNMNOGV-UHFFFAOYSA-N 204.151 1.374 0 40 BDAB CCN(CC)C(=O)CC[C@H]1CCCNC1 36757305 UDQJENQFICDNPM-LLVKDONJSA-N 212.337 1.635 0 40 BDAB O[C@H]1CCN(c2nc3cccnc3s2)C1 409423522 SGGZWTOVFPVYOL-ZETCQYMHSA-N 221.285 1.262 0 40 BDAB O=C(c1ccc(F)cc1)N1C[C@@H]2CCN[C@@H]2C1 36287645 BLLWGNQEBCPHCJ-CMPLNLGQSA-N 234.274 1.260 0 40 BDAB COC(=O)Cc1coc2c(O)cccc12 36373011 MOIRPSOAHDOAIA-UHFFFAOYSA-N 206.197 1.854 0 40 BDAB CN[C@@H]1CC[C@@H]2Nc3ccc(C(N)=O)cc3[C@@H]2C1 33962296 SXXGWGNELXGULR-CDMKHQONSA-N 245.326 1.435 0 40 BDAB in-man CONC(=O)Cc1ccc(-n2cccc2)cc1 47430982 YCSVJWZARAMHOD-UHFFFAOYSA-N 230.267 1.697 0 40 BDAB CCOC(=O)c1cc2cc(N)cnc2o1 39018621 HKOYQWROZVTJQN-UHFFFAOYSA-N 206.201 1.587 0 40 BDAB CC[C@@H](N)COCc1ccccc1OC 74530255 IINZYKIHGSISKA-LLVKDONJSA-N 209.289 1.949 0 40 BDAB CC(C)n1ncc2cc(C(=O)N(C)C)cnc21 32868890 SPOSLSIJJNEKAY-UHFFFAOYSA-N 232.287 1.714 0 40 BDAB CC[C@H]1CO[C@@H](C)CN1CC(=O)N(CC)CC 44888969 UYJRIEJMJMSBQQ-RYUDHWBXSA-N 242.363 1.354 0 40 BDAB O=C(Nc1cc(F)ccc1O)c1cn[nH]c1 174895231 SIBWMJBQCLCCCG-UHFFFAOYSA-N 221.191 1.507 0 40 BDAB COC(=O)c1ccnc([C@H]2CCCCC(=O)N2)c1 85385377 MPTMPCRNKFYAHX-SNVBAGLBSA-N 248.282 1.600 0 40 BDAB O=C([C@@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21 41194551 BZLHCYUKCYVCMG-TUAOUCFPSA-N 239.315 1.335 0 40 BDAB Nc1cc(C(=O)N2CCc3ccccc3C2)[nH]n1 80634699 STPUCXGDNMIYMY-UHFFFAOYSA-N 242.282 1.190 0 40 BDAB O=C(c1cnccn1)N1CCC[C@@H]2CCC[C@H]21 95401742 BUZZRXPFROPJFN-CMPLNLGQSA-N 231.299 1.881 0 40 BDAB Cn1cccc1-c1nc(C[C@@H]2CCCNC2)no1 96511465 OUGYHTZSUIPPIE-JTQLQIEISA-N 246.314 1.617 0 40 BDAB CCO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1 96057797 ZRJJHDAGHNRXKK-QJPTWQEYSA-N 249.314 1.249 0 40 BDAB Cn1cnn(CC2CCCCCC2)c1=O 95944557 TUHPWEQAFSJUMH-UHFFFAOYSA-N 209.293 1.552 0 40 BDAB CCc1c[nH]c(SCc2noc(C)n2)n1 96474537 AXRGYZRQHLTPPY-UHFFFAOYSA-N 224.289 1.956 0 40 BDAB COc1ccccc1CCCN1CC[C@H](N)C1 96523487 AKFUJDRKBJRRSZ-ZDUSSCGKSA-N 234.343 1.661 0 40 BDAB CC(=O)N[C@@H](C)[C@H](C)Oc1ccccc1 95400145 OGLWRCTVCKXTEP-UWVGGRQHSA-N 207.273 1.979 0 40 BDAB CN(C)CCCNCc1ccnn1C(F)F 256050951 HDTOUNGCGIBIPZ-UHFFFAOYSA-N 232.278 1.320 0 40 BDAB Nc1cccc(OC2C[C@@H]3CC[C@H](C2)N3)c1 252487744 IBDFYLOQTCYUBO-QYJAPNMZSA-N 218.300 1.931 0 40 BDAB CC(=O)[C@H]1CCN(c2ncccc2C#N)C1 390826606 NVBMBCWPVJJASY-NSHDSACASA-N 215.256 1.369 0 40 BDAB Nc1cc(O)nc(Nc2ccc(F)cc2F)n1 950757489 KGKOMQYZHYMRRU-UHFFFAOYSA-N 238.197 1.786 0 40 BDAB COC(=O)C(C)(C)NC(=O)[C@@H]1CC=CCC1 36752921 HBNRVZNUMDAKHL-SECBINFHSA-N 225.288 1.411 0 40 BDAB CCc1ccc(C(=O)N[C@@H](C)COC)o1 40082079 RVMGNLNQNJKJDC-QMMMGPOBSA-N 211.261 1.607 0 40 BDAB O[C@H]1CCN(c2ncnc3sccc23)C1 61707448 ZWBRXZWGQGUJDD-ZETCQYMHSA-N 221.285 1.262 0 40 BDAB CCC(O)(CC)CNC(=O)C1(CC)COC1 79070009 CNTZSHVNBBYPMG-UHFFFAOYSA-N 229.320 1.080 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@](C)(CN)[C@H](F)C1 169804892 BLNPSYMDOPAVFG-SKDRFNHKSA-N 246.326 1.930 0 40 BDAB Cc1cc(O)c(N)cc1I 97447211 XDAHSGXYOGMHBL-UHFFFAOYSA-N 249.051 1.887 0 40 BDAB Cc1ncccc1OC[C@H](O)COC(C)C 96501116 PLEATTFUGMZNBF-LLVKDONJSA-N 225.288 1.555 0 40 BDAB CCOCc1cc(=O)[nH]c(SC)n1 13597237 HWSUXPLGIUNHFJ-UHFFFAOYSA-N 200.263 1.028 0 40 BDAB Cn1ccc(NC(=O)C[C@H]2C=CCC2)n1 14899620 QIWNRBJZVPWNSF-VIFPVBQESA-N 205.261 1.715 0 40 BDAB CCOc1ccccc1/C=C1\NC(=O)NC1=O 15012966 HEVMPJZRFSDLON-CLFYSBASSA-N 232.239 1.266 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1ccc(F)cc1F 169217788 FMYNHXMQHKKCAF-NOZJJQNGSA-N 241.281 1.868 0 40 BDAB C[C@@H]1CCC[C@@H](N2CCN(CCO)CC2)C1 22045057 MFPYDYOPEBORMU-CHWSQXEVSA-N 226.364 1.175 0 40 BDAB Cn1ccc(Cl)c(Br)c1=O 514278452 SYCIKXXYNUFJCJ-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB O[C@H]1Cc2ccccc2[C@@H]1NCc1cccnc1 85334235 PSPZZTWRMQXWQB-GJZGRUSLSA-N 240.306 1.830 0 40 BDAB CCOC(=O)NC[C@H](OC)c1ccco1 206856371 ROIMCKGATADPOA-VIFPVBQESA-N 213.233 1.713 0 40 BDAB O=C(O)CC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 100002336 JFMDWSCOQLUOCZ-CRRMYELQSA-N 210.273 1.792 0 40 BDAB in-vitro CNC1(c2nnnn2-c2ccccc2)CCCC1 20198698 FYRWFWJUXOSJIJ-UHFFFAOYSA-N 243.314 1.651 0 40 BDAB O=C(NCc1cccc(F)c1)C1CCNCC1 20473678 LBYRYQXCRVMSSS-UHFFFAOYSA-N 236.290 1.442 0 40 BDAB O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1 22221372 FRLOYHRLDJWDJX-VWYCJHECSA-N 247.298 1.699 0 40 BDAB in-vitro O=C1N=C2CC=C(Br)N=C2CO1 77024604 JASBHTDBEZJJTR-UHFFFAOYSA-N 229.033 1.659 0 40 BDAB CC(=O)O[C@@H]1CC(c2ccccc2)=NO1 347959 VYVLQNWMMRLTQQ-NSHDSACASA-N 205.213 1.700 0 40 BDAB Cc1c(CN2CCC[C@@H](C(=O)O)C2)cnn1C 12357858 MQLPQZAMTVPDEC-SNVBAGLBSA-N 237.303 1.025 0 40 BDAB CCc1ccc(OC)c(C[C@H](N)C(=O)O)c1 3679883 BLBLIRKDNQKZAH-JTQLQIEISA-N 223.272 1.212 0 40 BDAB Cc1ccc(NC(=O)NCCO)c(C)c1 42873331 TYQYSXYCISPDGR-UHFFFAOYSA-N 208.261 1.417 0 40 BDAB CC(C)N1CCN(C(=O)c2ccncc2)CC1 54991778 JYRIYNUKAMHEMH-UHFFFAOYSA-N 233.315 1.248 0 40 BDAB CNC(=O)NC(=O)CNc1ccc(C)cc1F 12577876 XHWCGDPWBBICDN-UHFFFAOYSA-N 239.250 1.002 0 40 BDAB Cn1ncc2c(=O)[nH]c(-c3ccccc3)nc21 8655467 HHFJVXPADRAPAY-UHFFFAOYSA-N 226.239 1.324 0 40 BDAB COC[C@H](C)NCCc1ccc(F)cc1 53172006 XHXLNIRXMTWEBN-JTQLQIEISA-N 211.280 1.993 0 40 BDAB CC(C)Cc1nc([C@H]2CCCNC2)no1 62257523 VABHRYJFVWSGNS-VIFPVBQESA-N 209.293 1.735 0 40 BDAB CCOc1ccccc1C(=O)N1CCNC[C@H]1C 54369720 MWQUVERAWNQTLG-LLVKDONJSA-N 248.326 1.519 0 40 BDAB CCONC(=O)c1c[nH]nc1-c1ccc(F)cc1 36392426 KBJAQXXSUJKFHU-UHFFFAOYSA-N 249.245 1.897 0 40 BDAB O=C(C1CCCC1)N1CCN2CCC[C@H]2C1 27932662 CQLLMNRUJHSIOZ-LBPRGKRZSA-N 222.332 1.483 0 40 BDAB Cc1ccccc1[C@@H]1NC(=O)NC2=C1C(=O)OC2 45918701 GMYKFQBMQXEWIU-NSHDSACASA-N 244.250 1.160 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@H]2C[C@@H]2C(=O)O)cc1 2562139 UEDASXCDLXPBGQ-IUCAKERBSA-N 249.222 1.044 0 40 BDAB Nc1nccnc1C(=O)N1CCCCCCC1 12861607 MNESBZWVQUQWBD-UHFFFAOYSA-N 234.303 1.465 0 40 BDAB O=C1Nc2cc(F)c(F)c(F)c2C1=O 61117840 QWDKZDRPORBMKV-UHFFFAOYSA-N 201.103 1.239 0 40 BDAB CCc1ccc(N2CCN(CC(=O)O)CC2)cc1 49836464 BMVNDALIHHKUTH-UHFFFAOYSA-N 248.326 1.456 0 40 BDAB CN(C(=O)[C@H]1CC(C)(C)OC1=O)c1ccccc1 5425053 PFDOGJGZRGTMFW-LLVKDONJSA-N 247.294 1.991 0 40 BDAB COc1cc(N2CCN(C(C)C)CC2)ccc1N 66323377 IYFHZZYIEKQGQT-UHFFFAOYSA-N 249.358 1.808 0 40 BDAB O=C(CC(=S)N1CCOCC1)c1ccccc1 4899198 QRDBHWXPTRWPNH-UHFFFAOYSA-N 249.335 1.919 0 40 BDAB C[C@@H]1CCCN(C(=O)CSc2ncn[nH]2)C1 9366190 IJUCCPIBFAGPNA-MRVPVSSYSA-N 240.332 1.155 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CCCO2)n1 5936101 VQXXUXITBWJYET-VIFPVBQESA-N 206.245 1.508 0 40 BDAB O=C(O)C[C@@H](NC(=O)c1cscn1)C1CC1 96480317 AOECMTXXDBQPLH-SSDOTTSWSA-N 240.284 1.126 0 40 BDAB CO[C@@H](C)C(=O)Nc1cnn(CC(C)C)c1 81280013 YZZWSFPEFJJLOW-VIFPVBQESA-N 225.292 1.513 0 40 BDAB CNC(=O)NCCc1csc(C(C)C)n1 71855094 CQDRACONGDHWJX-UHFFFAOYSA-N 227.333 1.738 0 40 BDAB CC(C)=CCN1CCO[C@@H](Cn2cccn2)C1 69438092 LEFXOUQMEPOXLF-CYBMUJFWSA-N 235.331 1.550 0 40 BDAB CCc1n[nH]c(NC(=O)CCOCC(C)C)n1 83830200 FYSPCEWYGYXZHZ-UHFFFAOYSA-N 240.307 1.368 0 40 BDAB CCCN(C)CCC(=O)NC(C)(C)COC 71900150 GTTMERDJGFWZTB-UHFFFAOYSA-N 230.352 1.260 0 40 BDAB Cc1cc(=O)cc(C)n1CCCC(=O)O 82375451 UOYSZORDYPABLU-UHFFFAOYSA-N 209.245 1.330 0 40 BDAB in-vitro Cc1cnc(N2CCC([C@@H](C)N)CC2)nc1 82475188 ARHNHOSVRRLLPN-SNVBAGLBSA-N 220.320 1.349 0 40 BDAB O=c1cc(-c2ccccc2)nc(NCCCO)[nH]1 8844082 KJYGPMYDSCTEQX-UHFFFAOYSA-N 245.282 1.231 0 40 BDAB NCCCCn1c(=O)oc2ccccc21 19276177 XADNFNHVLNQZST-UHFFFAOYSA-N 206.245 1.333 0 40 BDAB O=C(O)c1ncc(Cc2ccccc2)o1 95933476 SBJWZQMUDVTOGG-UHFFFAOYSA-N 203.197 1.964 0 40 BDAB in-vitro CC(=O)N1CCN([C@@H](C)CC(C)C)CC1 95983165 GEEVSPQNXPSVJK-NSHDSACASA-N 212.337 1.585 0 40 BDAB CC(=O)N1CCC[C@H](CN2CCC(C)CC2)C1 89929964 HKQHAESPQHGZSS-CQSZACIVSA-N 238.375 1.977 0 40 BDAB CCS(=O)(=O)Nc1cccc(N)c1 20157019 MMEPJAYJMGQSGC-UHFFFAOYSA-N 200.263 1.030 0 40 BDAB CCOC[C@@H]1CNCc2nn(CC)cc21 306131993 KVERIUZAUPZGLY-VIFPVBQESA-N 209.293 1.126 0 40 BDAB COc1ccc2c(c1)[nH]c1c(NN)ncnc12 408712472 NUHVIRQUNMRDHQ-UHFFFAOYSA-N 229.243 1.405 0 40 BDAB CC1CCN(C(=O)[C@@H](C)N2CCCC2)CC1 32642341 JNXFJJKTJNRQGC-GFCCVEGCSA-N 224.348 1.729 0 40 BDAB C=CC(=O)N[C@H](C)CN1CCC[C@@H](C)C1 521396816 MUYBHWSCSGQFBA-GHMZBOCLSA-N 210.321 1.409 0 40 BDAB CCOC(=O)C(F)(F)[C@@H]1CCCNC1 217481419 KBJDIDKGPLYXQU-SSDOTTSWSA-N 207.220 1.184 0 40 BDAB COc1ccc(CN2CC[C@H](N)C2)cc1F 38538916 PLNBRSRZZNXQLL-JTQLQIEISA-N 224.279 1.367 0 40 BDAB O=C(CN1CCCC1=O)NC1CCCCCC1 32727068 QULSCSLSGXMOGJ-UHFFFAOYSA-N 238.331 1.448 0 40 BDAB CC(C)[C@H](N)C(=O)N(Cc1ccccn1)C1CC1 37803326 PFCNJNSQKYECAX-ZDUSSCGKSA-N 247.342 1.556 0 40 BDAB Cn1c(=O)n(C)c2cc(Br)ccc21 36155475 HFZWRJFAGBJEFX-UHFFFAOYSA-N 241.088 1.640 0 40 BDAB CC[C@@H](c1ccccc1)N(C)C(=O)[C@H](C)N 79421254 DCHFAJJXEQGGDU-JQWIXIFHSA-N 220.316 1.943 0 40 BDAB O=C1C[C@@H](c2ccccc2F)n2ncnc2N1 38199768 RWTAEERIOKZVIY-VIFPVBQESA-N 232.218 1.349 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@@H](N)C(C)C 37083389 HRRKQAMRQIDINZ-QWRGUYRKSA-N 212.337 1.761 0 40 BDAB O=C(O)C1CN(Cc2ccccc2F)C1 70569578 JTTUTTJHLWTABB-UHFFFAOYSA-N 209.220 1.342 0 40 BDAB Cc1noc(C)c1C(=O)NCC(F)(F)F 44868514 NRONPOQLZKSQRN-UHFFFAOYSA-N 222.166 1.584 0 40 BDAB COC(=O)c1c[nH]c(-c2ccccc2)n1 39149207 XFCDAZUIOVPVQZ-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)CC2=O 217628970 JXGUXCHDZYLMNS-KGFZYKRKSA-N 210.229 1.036 0 40 BDAB Cc1nc2c(c(N3CCNCC3)n1)CCCC2 79752350 LWBREEXGJSHLEV-UHFFFAOYSA-N 232.331 1.073 0 40 BDAB CS(=O)(=O)N[C@H]1CCc2ccccc21 40448256 JYFDMPBRLUCSLC-JTQLQIEISA-N 211.286 1.223 0 40 BDAB Cc1n[nH]c(C)c1[C@@H](NC(N)=O)c1ccco1 40165574 RBFOAOXUEBJMDS-JTQLQIEISA-N 234.259 1.377 0 40 BDAB Cc1cc(C)c(C(=O)N(C)CCCC(=O)O)o1 225456948 NYSPDBCPRPMQCQ-UHFFFAOYSA-N 239.271 1.833 0 40 BDAB O=c1c(Br)c[nH]c2ccncc12 222158054 PTBXFKPQPICYFH-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB CCCNC(=O)Nc1ccc(C(=O)N(C)C)cc1 43466868 VVJOAXATRLFUTH-UHFFFAOYSA-N 249.314 1.920 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1 82325933 MJKDJUVDFAKEJR-NSHDSACASA-N 248.326 1.976 0 40 BDAB O=C(O)Cc1c[nH]c2ccccc2c1=O 84689016 YKPFHZMZCANZBT-UHFFFAOYSA-N 203.197 1.155 0 40 BDAB Nc1cc(Br)c2nccnc2c1 85386275 VUCKVDRKEZDXFN-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB O=C(OCc1ccccc1)c1cc(O)no1 96529600 BRPRAHCMHMHODG-UHFFFAOYSA-N 219.196 1.737 0 40 BDAB COCCN(Cc1cccs1)C[C@H](C)N 96523890 PPOYLRZJDSCXJQ-JTQLQIEISA-N 228.361 1.544 0 40 BDAB CNC[C@@H]1C[C@H]1CN1CCc2ccccc21 96509391 YIRZXPHYFPJYHG-STQMWFEESA-N 216.328 1.905 0 40 BDAB CCn1cc(CNCCN)c2ccccc21 95094947 FHRCYLDBRNAFMG-UHFFFAOYSA-N 217.316 1.710 0 40 BDAB CCc1ccccc1-n1nc(NC)c(C(=O)O)n1 256046743 HTUNPRLGSLJQKJ-UHFFFAOYSA-N 246.270 1.570 0 40 BDAB CCOC(=O)[C@]1(C(=O)O)C[C@@]1(C)CC 256054643 XEFCQQDUJQJTEU-NXEZZACHSA-N 200.234 1.441 0 40 BDAB CCn1ncc(CNC[C@H]2CCCO2)c1F 256049878 BVODIIGEOWPPNL-SNVBAGLBSA-N 227.283 1.311 0 40 BDAB c1c[nH]c(-c2nccnc2C[C@H]2CCCNC2)n1 257309286 UAIHBZXKQHHURR-SNVBAGLBSA-N 243.314 1.409 0 40 BDAB Cc1cc(N2CCC[C@@H]2c2ccn[nH]2)nc(N)n1 72366158 SFPZKKOUIPNYSN-SNVBAGLBSA-N 244.302 1.432 0 40 BDAB O=C(O)C(C(=O)O)[C@H]1CCc2ccccc21 38548921 HTVUUKAYJQDTHI-VIFPVBQESA-N 220.224 1.502 0 40 BDAB in-vitro CC/C=C(/C)[C@@]1(C(C)C)C(=O)N=C(O)NC1=O 18205586 UAYUROFZTDZEDL-VURMDHGXSA-N 238.287 1.556 0 40 BDAB Cn1ccnc1Sc1ccc(N)cn1 19845501 CSSHNXSGACBKFW-UHFFFAOYSA-N 206.274 1.549 0 40 BDAB COC(=O)CCCCC(F)(F)C(=O)OC 1857789209 CGWYOIQNGIZMFM-UHFFFAOYSA-N 224.203 1.528 0 40 BDAB Cc1ccc(CN2C[C@H]3[C@@H](CN)[C@H]3C2)cc1 107745739 AJIBZSLAFUCEHU-BTTYYORXSA-N 216.328 1.632 0 40 BDAB O=c1nc(-c2ccccc2)n2cc[nH]cc1-2 100719506 IMYFUGNWQYPMDO-UHFFFAOYSA-N 211.224 1.665 0 40 BDAB in-vitro C[C@H](C(N)=O)N1CCC(c2ccccc2)CC1 12867360 DDCKBUORRDDDIZ-LLVKDONJSA-N 232.327 1.740 0 40 BDAB CCNC(=O)NC(=O)CN(C)[C@@H](C)C(C)(C)C 27133988 GMHSVCYZKNHSFK-VIFPVBQESA-N 243.351 1.199 0 40 BDAB CC(C)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1 2037844542 WSEGNMCLUCCJQS-NWDGAFQWSA-N 224.348 1.728 0 40 BDAB C[C@H]1CN(C)CCN1Cc1nc2ccccc2o1 89939312 AUFHJNFYMBSRGG-NSHDSACASA-N 245.326 1.964 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)C1(O)CCNCC1 1565504738 VHGLWGLDPWHVKI-VIFPVBQESA-N 244.335 1.014 0 40 BDAB C[C@@]1(C(=O)O)Oc2ccc(Cl)cc2NC1=O 32500638 CKCIPLICTOUCAD-SNVBAGLBSA-N 241.630 1.514 0 40 BDAB Cc1ccc(C(=O)N(C)Cc2cc(C)on2)cn1 31115310 MQCYZYRXJPZRBF-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB CC(C)COC(=O)c1ccc2c(c1)C(=O)NC2=O 244450 OTSIKYBJKNVFNO-UHFFFAOYSA-N 247.250 1.383 0 40 BDAB CC[C@@H](NC(=O)c1ccccc1)c1nnn[nH]1 95161849 BNWOKUDNXYXJPC-SECBINFHSA-N 231.259 1.081 0 40 BDAB O=c1ncn(-c2cccc(F)c2)c2ncccc12 481290 VUANVQSZHZOAJN-UHFFFAOYSA-N 241.225 1.920 0 40 BDAB Nc1cc[n+]([O-])cc1CCc1ccccc1 1684052 JROFIWITADGZHI-UHFFFAOYSA-N 214.268 1.687 0 40 BDAB N#CN1CC[C@@H]2CC3(CC[C@H]2C1)OCCO3 1762044 VRGCPBRJHREASN-MNOVXSKESA-N 222.288 1.333 0 40 BDAB CCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1 4504303 NXUOHVDLFIBXIP-JTQLQIEISA-N 247.360 1.068 0 40 BDAB N[C@H](CC(=O)O)Cc1c(F)cccc1Cl 57953546 TUNXWIFVNPCRAB-LURJTMIESA-N 231.654 1.824 0 40 BDAB CCOc1ccc(CCN2CC[C@H](N)C2)cc1 57954334 QCAIUVLHPUCGMC-ZDUSSCGKSA-N 234.343 1.661 0 40 BDAB C[C@@H](C(=O)NC1CCCC1)N1CCSCC1 47988416 WDXUCDUNNVYCDI-JTQLQIEISA-N 242.388 1.483 0 40 BDAB Oc1ccc(C(=S)NC[C@@H]2CCCO2)cc1 9188286 PSPFHVUZZCTXAW-NSHDSACASA-N 237.324 1.836 0 40 BDAB O=C(NCCc1cccnc1)OCC(F)(F)F 109020611 UBASJMSFPSICLZ-UHFFFAOYSA-N 248.204 1.913 0 40 BDAB COC(=O)[C@@]12C[C@H]1C(=O)c1ccc(OC)cc1O2 103702534 HAFRCXKTFRPVGY-TVQRCGJNSA-N 248.234 1.202 0 40 BDAB O=C1C2CCN(CC2)[C@@H]1Cc1ccc(O)cc1 58185335 UPKVQRDEINJYEY-CYBMUJFWSA-N 231.295 1.598 0 40 BDAB Cc1cnc(NC(=O)COCC2CC2)s1 36395875 KDLQUDCWCBXCSL-UHFFFAOYSA-N 226.301 1.817 0 40 BDAB Cc1ccc(NC(=O)COCC(F)(F)F)nc1 36395876 QTEUVQBCLULQDX-UHFFFAOYSA-N 248.204 1.907 0 40 BDAB CN(C)c1c(C=O)c(C(F)F)nn1C 72233307 DNFWBOYYZVXTIC-UHFFFAOYSA-N 203.192 1.236 0 40 BDAB CC[C@H](C)[C@@H](N)CN(C)CCc1ccccn1 20074327 SDYMBIVUPANRCP-JSGCOSHPSA-N 235.375 1.929 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CCCCN1 19411269 MFCCQIZJSIYKQV-LLVKDONJSA-N 204.273 1.767 0 40 BDAB CC[C@H]1CCCCN1CCCNS(C)(=O)=O 13670162 QDKZSDUQUIEIOQ-NSHDSACASA-N 248.392 1.190 0 40 BDAB c1cnc(N2CCN(c3nccs3)CC2)nc1 13986479 HNVWRRWGGZUPKW-UHFFFAOYSA-N 247.327 1.260 0 40 BDAB N=C1NC(=O)/C(=C/c2ccncc2)S1 6456716 UUHGUAOZDGVCNA-ALCCZGGFSA-N 205.242 1.220 0 40 BDAB Cn1ccc(NC(=O)C(C)(C)C(C)(C)N)n1 83645123 VNRJEDUWWUYTIC-UHFFFAOYSA-N 224.308 1.122 0 40 BDAB CNC(=O)CN(C)Cc1ccc(C)cc1C 15308756 NKRAZYCBTQVEPW-UHFFFAOYSA-N 220.316 1.481 0 40 BDAB O=C(O)C[C@H](NC(=O)c1cscn1)C1CC1 96480314 AOECMTXXDBQPLH-ZETCQYMHSA-N 240.284 1.126 0 40 BDAB O=C(NCc1ncc[nH]1)Nc1cccc(F)c1 80589393 QQLWMFABNHNYDN-UHFFFAOYSA-N 234.234 1.871 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1ccc(C)cc1 7643371 YZXIBDIDBQBBJR-SNVBAGLBSA-N 234.299 1.249 0 40 BDAB Cc1ccc(C[C@@H]2CCCN2C(=O)CN)cc1 83888435 UYBCXUAJHAINKI-ZDUSSCGKSA-N 232.327 1.487 0 40 BDAB CCCc1nccn1Cc1noc(C)n1 70424300 UXPYJKBEBPIDHV-UHFFFAOYSA-N 206.249 1.575 0 40 BDAB Cc1cn2nc(NCCn3cccn3)sc2n1 69982066 UGOXKFUKHINDHT-UHFFFAOYSA-N 248.315 1.408 0 40 BDAB O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccsc1 85006528 LGYHRROWGFYRPZ-IONNQARKSA-N 239.296 1.731 0 40 BDAB COc1ccc([C@H](NC(N)=O)C2CC2)cc1 74017042 BKYVYGZAGJVNGE-LLVKDONJSA-N 220.272 1.815 0 40 BDAB CCC[C@@H](C)CC(=O)NCc1nccc(N)n1 95972028 DSQGXSFBSHBQSB-SECBINFHSA-N 236.319 1.501 0 40 BDAB COC(=O)c1ccc(CC(C(C)=O)C(C)=O)o1 26544910 RKENALZHSJDNLT-UHFFFAOYSA-N 238.239 1.403 0 40 BDAB COCCCOc1cc(CO)ccc1OC 37753955 ITRSWTIBEIPECX-UHFFFAOYSA-N 226.272 1.603 0 40 BDAB in-vitro CCCNC(=O)c1cc(N)ccc1N(C)C 35192724 MFNQJRVXCKZEDU-UHFFFAOYSA-N 221.304 1.475 0 40 BDAB CCOC(=O)C(=O)NCc1cccc(Cl)c1 53160871 PXGAHCSJAQGGCM-UHFFFAOYSA-N 241.674 1.519 0 40 BDAB CC(C)N1CCN(C[C@@H]2CCCCN2)CC1 36190204 QFMABRIWXQTFSB-ZDUSSCGKSA-N 225.380 1.155 0 40 BDAB NC(=O)[C@]1(CCCc2cccnc2)CCCCN1 72344204 JNUFSUDZSKFSOX-CQSZACIVSA-N 247.342 1.402 0 40 BDAB O=C(Cn1cccn1)N1[C@H]2C=CC[C@H]1CC2 372819455 HXLBEBYIJCTJGB-QWRGUYRKSA-N 217.272 1.203 0 40 BDAB CCCn1cc(NC(=O)CCC(=O)O)cn1 72209868 DDYLOIHPXVFSKW-UHFFFAOYSA-N 225.248 1.096 0 40 BDAB COCc1ccc(Br)nc1 72194555 VYADQLKEISKNDT-UHFFFAOYSA-N 202.051 1.991 0 40 BDAB COc1ccc(OC)c(N[C@H]2CCC[C@H]2N)c1 218880368 DUQITFNAVYQLPW-MNOVXSKESA-N 236.315 1.996 0 40 BDAB CCc1cc(N)ccc1NS(C)(=O)=O 216797999 UDUXTFZZOYWOMH-UHFFFAOYSA-N 214.290 1.203 0 40 BDAB Nc1ccc(C(=O)N2CCN=C2O)c(Cl)c1 79124112 GCELMZWFZLXBDP-UHFFFAOYSA-N 239.662 1.292 0 40 BDAB Cc1ncc(C(=O)NC2CCCCC2)cn1 222586390 XDHNXGWHAICCIZ-UHFFFAOYSA-N 219.288 1.848 0 40 BDAB O=C(OC[C@H]1CCNC1)C(Cl)(Cl)Cl 42768684 VOJXZUBHLHSDLZ-YFKPBYRVSA-N 246.521 1.509 0 40 BDAB NC1(c2ccnc(Br)c2)CC1 83298049 OJKMQADEBBGZGG-UHFFFAOYSA-N 213.078 1.792 0 40 BDAB COCn1nc(C2CC2)cc(C(F)(F)F)c1=O 88499702 YHSRARSSKKCELJ-UHFFFAOYSA-N 248.204 1.743 0 40 BDAB CC(=O)N1CCO[C@H](c2ccccc2F)C1 41171591 DYKUTWMBQLGTRQ-LBPRGKRZSA-N 223.247 1.746 0 40 BDAB CCNC(=O)c1ccc2c(c1)nc(CC)n2C 225895669 OHKVZZYISDNUMN-UHFFFAOYSA-N 231.299 1.885 0 40 BDAB C[C@@H](Cn1cccn1)OC(=O)c1ccoc1 83792997 HBUHNXRGKOYBME-VIFPVBQESA-N 220.228 1.722 0 40 BDAB COCCC1(CNC(=O)N2CCCC2)CCC1 96472307 PPXJKOUSURFUAL-UHFFFAOYSA-N 240.347 1.999 0 40 BDAB CC(C)NC(=O)C1(C(=O)NC(C)C)CCC1 96474240 JRDQXOMLWZRSKH-UHFFFAOYSA-N 226.320 1.206 0 40 BDAB Cn1nc(N)cc1COc1ccccc1F 257948092 RVFVIDJFOKVVOH-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB Cc1ccnc([C@@H]2CCN(c3cncnc3)C2)n1 257291803 QIQQPIRPYXUJNL-LLVKDONJSA-N 241.298 1.569 0 40 BDAB Cc1cc(C)nc(C[C@@H]2CCCN(CCO)C2)n1 257258229 KSXDFHXVIKOTOI-ZDUSSCGKSA-N 249.358 1.340 0 40 BDAB CNC(=O)CN1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12 257216099 CTCBOUBQQVJTID-WZRBSPASSA-N 240.347 1.012 0 40 BDAB CCn1ncc2c1CC[C@H](C(N)=S)C2 575423498 FPUFSEFGTQDMTR-ZETCQYMHSA-N 209.318 1.294 0 40 BDAB COCCC(=O)N1CCC[C@H]1[C@H]1CCCN1C 69569006 TWVWDDXPHXHTDC-NEPJUHHUSA-N 240.347 1.108 0 40 BDAB Nc1ccc(F)c(OC(F)(F)F)c1N 169800721 LUAGSZUWGLNPEH-UHFFFAOYSA-N 210.130 1.889 0 40 BDAB Cc1ccc(C(=O)c2c(N)nc3n2CCC3)cc1 95829273 BCMOXNZGPJEKAT-UHFFFAOYSA-N 241.294 1.951 0 40 BDAB in-vitro Cc1ccnc(N2CC[C@]3(CCOC3)C2)n1 96462075 CFGZXWOZTFNCSH-LBPRGKRZSA-N 219.288 1.402 0 40 BDAB O=C(NC1CC1)c1csc(NC2CC2)n1 71286274 TVMCCHVGVHUEAT-UHFFFAOYSA-N 223.301 1.610 0 40 BDAB Cn1cccc1CNC[C@H](O)c1ccco1 96446402 GLFIBYRNVALXLN-NSHDSACASA-N 220.272 1.441 0 40 BDAB CC(C)(C)OC(=O)NC1CC2(CNC(=O)C2)C1 606301384 RRFWAPYXANMBJP-UHFFFAOYSA-N 240.303 1.180 0 40 BDAB COC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)O 308715003 HSIGMURNNFKMSF-XAVMHZPKSA-N 212.245 1.296 0 40 BDAB Fc1cccnc1O[C@H]1CN2CCC1CC2 585654983 PLKYMRSCAIYBEU-NSHDSACASA-N 222.263 1.694 0 40 BDAB CC(=O)NC(=S)NNc1ccccc1 14257606 KPOSITATGRIRRL-UHFFFAOYSA-N 209.274 1.024 0 40 BDAB C/C=C(/CC)C1(CCC)C(=O)NC(=O)NC1=O 16927136 LGOJCVCDIIYTHY-YVMONPNESA-N 238.287 1.495 0 40 BDAB COc1ccc(/C=C2\CCN(C(C)=O)C2=O)cc1 17379524 RQUUOXDOEVQTQP-FMIVXFBMSA-N 245.278 1.857 0 40 BDAB CC(=O)N1CC[C@H](Cc2cncc(Cl)n2)C1 205697879 XJVCNUSQWXEIDD-SECBINFHSA-N 239.706 1.541 0 40 BDAB CC(C)(C)OC(=O)CCN1CCC[C@H]1CO 122655762 IIGSCRGWORLZPO-JTQLQIEISA-N 229.320 1.175 0 40 BDAB Cc1ccnc(SC[C@H]2CCCNC2)n1 51332216 ONIKRRZVOHOCIE-JTQLQIEISA-N 223.345 1.877 0 40 BDAB COc1ccccc1OCCNC(=O)[C@H]1C[C@@H]1C 31243587 VRDPXSADVZHONY-QWRGUYRKSA-N 249.310 1.846 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)C1CCC1 40488637 YQNLCCFOGIGLQI-UHFFFAOYSA-N 207.277 1.179 0 40 BDAB Cc1nn(C)c2ncc(C(=O)N3CCCC3)cc12 32634044 MYDJUZFKRWITMX-UHFFFAOYSA-N 244.298 1.513 0 40 BDAB [O-][n+]1onc2c3c4c([nH]c3ccc21)CCCC4 337810 BSKONFFVZRLHMS-UHFFFAOYSA-N 229.239 1.821 0 40 BDAB CN(C)CCOC(=O)c1ccc(Cl)c(N)c1 1202 BMDZNGISRKXXIF-UHFFFAOYSA-N 242.706 1.641 0 40 BDAB in-man C[C@H](Cn1ccnc1)NC(=O)N1CCCC1 47029265 WUHHFZUWTRREKP-SNVBAGLBSA-N 222.292 1.077 0 40 BDAB Nc1ncnc2oc(-c3ccccc3)nc12 111706 DIHGWNOUEYSTOH-UHFFFAOYSA-N 212.212 1.867 0 40 BDAB Cc1cccc(C(=O)N[C@H](C)CC(=O)O)c1 37412172 BRISBAGGLIBULI-SECBINFHSA-N 221.256 1.588 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](C(=O)O)C1 79036342 VMVJWQZJKYIFJE-SFYZADRCSA-N 247.266 1.666 0 40 BDAB in-vitro CCOC(=O)c1cc2c(=O)cccnc2o1 1717097 MSDMWQYGBHMOGE-UHFFFAOYSA-N 219.196 1.365 0 40 BDAB C[n+]1cccn1CC(=O)c1ccccc1 1718933 BABNDPOMKWNVPY-UHFFFAOYSA-N 201.249 1.196 0 40 BDAB CC1(C)Oc2ccccc2O[C@@H]1C(=O)O 3160664 GKJOBUALJAKXCM-SECBINFHSA-N 208.213 1.690 0 40 BDAB CC(C)CCNC(=O)[C@@H]1COc2ccccc2O1 6325831 ZGBCVNOHCKNIQY-ZDUSSCGKSA-N 249.310 1.989 0 40 BDAB Cc1ccccc1N1C(=O)CS[C@@H](C)C1=O 1396977 GACJKKTYVHYZGJ-VIFPVBQESA-N 235.308 1.990 0 40 BDAB O=C(O)C1CN(c2nc3ccccc3s2)C1 61957901 PJWDFJKGYQREOW-UHFFFAOYSA-N 234.280 1.817 0 40 BDAB in-vitro CSCC[C@@H](NC(=O)c1ccco1)C(=O)O 1782158 UXLDCMMGQUCRHU-SSDOTTSWSA-N 243.284 1.216 0 40 BDAB CCCc1cc(C(=O)NCC(F)(F)F)[nH]n1 44250423 ZICMBMXYADIEOX-UHFFFAOYSA-N 235.209 1.654 0 40 BDAB CCNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 12697661 URCIOKAEFMYQHA-UHFFFAOYSA-N 224.260 1.168 0 40 BDAB CCOCCCNC(=O)Cc1csc(C)n1 58156012 QQBFJBWSMJZXOL-UHFFFAOYSA-N 242.344 1.537 0 40 BDAB Cc1cc(C)c2c(CO)cc(=O)oc2c1 57312233 BKKPFSNFJPLAJD-UHFFFAOYSA-N 204.225 1.902 0 40 BDAB C[C@H]1C[C@@](O)(c2ccccc2)[C@@H](C)CN1 107993719 QBPQEQQKSQOQBI-GVXVVHGQSA-N 205.301 1.892 0 40 BDAB Cc1cc(C(=O)NCc2ccncc2)n(C)n1 28576026 UDDBKGPURMGQNQ-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB C[C@H](NS(C)(=O)=O)c1cccc(F)c1 48343751 CFWBYPAJWOPMPT-ZETCQYMHSA-N 217.265 1.436 0 40 BDAB NCc1cc(Br)c2c(c1)OCCO2 36897345 BAIBIIONZGGOLX-UHFFFAOYSA-N 244.088 1.679 0 40 BDAB in-vitro C[C@@H](Sc1nncn1-c1ccccc1)C(N)=O 3452816 IGHDCBLJAQQYRL-MRVPVSSYSA-N 248.311 1.233 0 40 BDAB CC(C)C(=O)N1CCN(Cc2ccccc2)CC1 20191756 PJPOAEYHYAYLNW-UHFFFAOYSA-N 246.354 1.987 0 40 BDAB CCCn1nccc1CNCc1ccnn1CC 20349943 BKDVXQAAWVQARR-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)o1 13170774 IMXLPTOOAIOYRV-SECBINFHSA-N 237.255 1.525 0 40 BDAB NS(=O)(=O)Cc1cc(-c2ccccc2)no1 63554218 SPHHAYOEPFFFFW-UHFFFAOYSA-N 238.268 1.130 0 40 BDAB in-vitro NC1=Nc2nc3ccccc3n2[C@@H](C2CC2)N1 49283158 VGTWVNOYTTYQRY-JTQLQIEISA-N 227.271 1.494 0 40 BDAB COCC(=O)Nc1ccccc1C(C)=O 19474832 GVPWMMVVZAPILX-UHFFFAOYSA-N 207.229 1.474 0 40 BDAB COc1ccc(CC(=O)n2cccn2)cc1 5526952 BNBCCOMFNLWOOA-UHFFFAOYSA-N 216.240 1.775 0 40 BDAB O=C1CCC[C@H]2[C@H](CCN2Cc2ccccc2)N1 307541086 RVRIOCFQMTYOCH-KBPBESRZSA-N 244.338 1.930 0 40 BDAB Cn1cc(CNC(=O)CC(C)(C)C)cn1 16958033 RPNXTFKQYJKOHO-UHFFFAOYSA-N 209.293 1.473 0 40 BDAB O=C(NC1CC1)N1CCCC[C@H]1C1OCCO1 69302154 NSEHXWTWOXNTSS-JTQLQIEISA-N 240.303 1.086 0 40 BDAB C[C@H](C(=O)O)n1nccc1Br 408715174 UIZAKWKPGQYOIJ-SCSAIBSYSA-N 219.038 1.291 0 40 BDAB NC[C@H](CO)Cc1ccc(Br)cc1 26476841 FOIRXKAFHQNPSS-SECBINFHSA-N 244.132 1.559 0 40 BDAB CN(CCc1ccc2c(c1)CCO2)CC(=O)O 84044431 QIWOGOCAZDWPCT-UHFFFAOYSA-N 235.283 1.180 0 40 BDAB COc1cccc(NC(=O)N(C)[C@H](C)CO)c1 89901482 DKDAPHQSOPUFOD-SECBINFHSA-N 238.287 1.540 0 40 BDAB CC(C)=C[C@H]1[C@@H](C(=O)NCCCO)C1(C)C 97176341 MXCVETNJCIBALM-QWRGUYRKSA-N 225.332 1.723 0 40 BDAB CCc1ccc(C(C)(C)CNC(=O)C(=O)O)cc1 97142245 KXLZTTWEISUMPV-UHFFFAOYSA-N 249.310 1.727 0 40 BDAB O=C(O)c1cc(N2CCCC2=O)ccc1O 72324069 YQIXKNHWRZLEIN-UHFFFAOYSA-N 221.212 1.217 0 40 BDAB CCOC(=O)C1=CNc2c(C)cccc2[C@@H]1N 26896474 QSWGVINRGHSDMI-NSHDSACASA-N 232.283 1.867 0 40 BDAB O=C(NC(C1CC1)C1CC1)c1cnccn1 26129407 HJCJMKCNZXDRFD-UHFFFAOYSA-N 217.272 1.395 0 40 BDAB CCOC(=O)[C@@H](N)CS[C@H]1CCCCO1 19805066 QGZKVZJVXAQCSO-IUCAKERBSA-N 233.333 1.137 0 40 BDAB Cc1[nH]c2ccccc2c1C[C@H](N)C(=O)O 2505747 BXJSOEWOQDVGJW-JTQLQIEISA-N 218.256 1.431 0 40 BDAB biogenic,in-vitro Cc1[nH]c(=O)ccc1[C@H](O)c1ccccc1 72224803 ORMKUZJCFWHKGJ-CYBMUJFWSA-N 215.252 1.765 0 40 BDAB NC[C@H]1CCCCN1c1ncc(Cl)cn1 72203253 QQBLHQYGTHBTTL-SECBINFHSA-N 226.711 1.448 0 40 BDAB Cc1cccc(C(=O)O)c1NC(=O)c1ccn[nH]1 37452247 XCVRGOGVFAKRAN-UHFFFAOYSA-N 245.238 1.669 0 40 BDAB CSc1ccc(/C=C2/C(=O)NC(=O)N2C)cc1 36611958 OTYZEDMGGCXMRA-YFHOEESVSA-N 248.307 1.931 0 40 BDAB O=C(C1CCCC1)N1CC(Nc2ncccn2)C1 238919922 SXBAMJHSQLQFQK-UHFFFAOYSA-N 246.314 1.290 0 40 BDAB COc1cc2cnc(SC)nc2n(C)c1=O 197147781 DLZINJALIMLKRQ-UHFFFAOYSA-N 237.284 1.059 0 40 BDAB CC1(C)C(=O)Nc2ccc([S@@](=O)O)cc21 82540077 XLYMMRYSDFCACU-UHFFFAOYSA-N 225.269 1.497 0 40 BDAB Cc1nc(C)n(Cc2ccccc2C(=O)O)n1 41065044 ZFMNGOBLHNJKPN-UHFFFAOYSA-N 231.255 1.641 0 40 BDAB COC(=O)c1ccc(N2CCOCC2=O)c(C)c1 228949866 JIHHXAKWJLHJKA-UHFFFAOYSA-N 249.266 1.145 0 40 BDAB COC(=O)c1c[nH]c(=S)n1C[C@H]1CCCO1 225320720 YTJGYGWQXBCAPF-SSDOTTSWSA-N 242.300 1.511 0 40 BDAB O=C(O)C1(I)CC1 82062809 WNRDCIZONWZVTG-UHFFFAOYSA-N 211.986 1.039 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)OC[C@@H]2C1 95629916 GOGIONPWBODBEY-IUCAKERBSA-N 241.287 1.416 0 40 BDAB FC(F)(F)c1[nH]nc2c1[C@H]1CC[C@@H](C2)N1 96510272 QZURSFJAYRUXFC-CRCLSJGQSA-N 217.194 1.778 0 40 BDAB Cc1nc2c(c(-n3ccc(C(=O)O)n3)n1)CCC2 96517406 MVMXVJJRCNSTER-UHFFFAOYSA-N 244.254 1.158 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1ccccc1F 96519419 QZTRRKZIVKDVDX-LDYMZIIASA-N 246.303 1.682 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@H](N)C(C)C 96523749 NBUURGIDQUBDMN-LBPRGKRZSA-N 224.352 1.144 0 40 BDAB N[C@H]1CCN(c2cc3c(nn2)CCCCC3)C1 96516143 DPBVQDSRDQCVND-NSHDSACASA-N 232.331 1.283 0 40 BDAB COc1cc(-c2n[nH]c(=S)n2C)ccc1O 95929452 MUVAOANEDJMYKS-UHFFFAOYSA-N 237.284 1.859 0 40 BDAB COC(=O)[C@]1(C)CCN([C@H]2CCCC[C@H]2O)C1 245338971 PSTYTNIKHJPIFB-DMDPSCGWSA-N 241.331 1.175 0 40 BDAB CC[C@@H](C)n1nccc1CNCCCCO 256055154 ZLMWFKSYUVBGGS-LLVKDONJSA-N 225.336 1.716 0 40 BDAB CC(C)N1CCN(c2ncc(F)cn2)CC1 253408653 YKDMTBCPBDXAHA-UHFFFAOYSA-N 224.283 1.146 0 40 BDAB CC(C)(C)CCCS(=O)(=O)c1nc[nH]n1 390834421 YLMWGPKAHRMCQL-UHFFFAOYSA-N 231.321 1.405 0 40 BDAB O=C(O)C1(c2ccccc2)CC2(C1)OCCO2 642882529 IZXSAQAZGLYRBH-UHFFFAOYSA-N 234.251 1.546 0 40 BDAB C[C@@H]1CC[C@H](CO)N1C(=O)c1nccs1 922007901 QCFLMJJVZHQAEM-HTQZYQBOSA-N 226.301 1.129 0 40 BDAB O=C(Cc1cccs1)NC[C@H]1CCCNC1 44501948 WORXAXIOHYUBJZ-JTQLQIEISA-N 238.356 1.406 0 40 BDAB Cc1cnn(CCNCc2ccccc2)c1 53534680 XZHZCQATUSLCSK-UHFFFAOYSA-N 215.300 1.981 0 40 BDAB O=C(NCc1cccc(O)c1)c1ccncc1 38032279 YMZOUXSUCUJULN-UHFFFAOYSA-N 228.251 1.717 0 40 BDAB O=C(NC[C@H](O)c1ccsc1)c1cnccn1 56906123 UMXDGGPWHXSHCB-JTQLQIEISA-N 249.295 1.002 0 40 BDAB CCCCNC(=O)NC1(CCO)CCC1 75110487 ZBPOCBDIHMOQDT-UHFFFAOYSA-N 214.309 1.391 0 40 BDAB Cc1nn(C(F)F)c(C)c1CC(=O)O 39947463 FVFASAFOCBCBNF-UHFFFAOYSA-N 204.176 1.522 0 40 BDAB in-vitro CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 84250053 YYLFOQRAQOJJDD-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB COC(=O)c1cc(N)cc2[nH]c(C)cc12 96321326 LZMCPGYNDAEILK-UHFFFAOYSA-N 204.229 1.845 0 40 BDAB Cc1ccc(NC(=O)CN2C(=O)CCC2=O)cc1 5745968 XBZCEQGVCWIRBH-UHFFFAOYSA-N 246.266 1.083 0 40 BDAB O=C(NC1CCNCC1)c1cccs1 20271967 IFCJNYVRWTVMLJ-UHFFFAOYSA-N 210.302 1.230 0 40 BDAB in-vitro CN(Cc1ccnn1C)C(=O)NC(C)(C)C 359188132 PPNLFKOSGLVWRI-UHFFFAOYSA-N 224.308 1.360 0 40 BDAB C=CCOc1ccc(C[C@@H](N)C(=O)O)cc1 34027765 PHUOJEKTSKQBNT-LLVKDONJSA-N 221.256 1.206 0 40 BDAB C[C@H]1CN(c2ccc(N)cn2)C[C@H](C)O1 11568737 VLPBNQMPKNGOJC-IUCAKERBSA-N 207.277 1.277 0 40 BDAB C[C@@H](c1ccccc1F)n1cc(C(=O)O)nn1 14628916 PKJXWPJKBOTMML-ZETCQYMHSA-N 235.218 1.725 0 40 BDAB COC(=O)NCc1nc2ccc(C)cc2[nH]1 16951366 WFJRKVFYOVBUIN-UHFFFAOYSA-N 219.244 1.727 0 40 BDAB COc1ccc(CNN)cc1OC(F)F 19266137 PUBFTHZYHOSSNJ-UHFFFAOYSA-N 218.203 1.260 0 40 BDAB c1ccc(-c2noc3c2CNCC3)cc1 19373976 FHEAXPKZNVSNLJ-UHFFFAOYSA-N 200.241 1.987 0 40 BDAB Cc1ccc(O)c(C(=O)N2CCOCC2)c1 19836991 UBFXPDJFKIYPHB-UHFFFAOYSA-N 221.256 1.173 0 40 BDAB C(=C/C[n+]1ccccc1)\C[n+]1ccccc1 1662617 GWUUPPPSIZYHCM-BQYQJAHWSA-N 212.296 1.518 0 40 BDAB CC[C@H](CO)NC[C@@H](O)c1ccccc1 3314506 CWDXTXNOEHVFCU-VXGBXAGGSA-N 209.289 1.081 0 40 BDAB CC(C)CC(=O)NC1(C(=O)O)CCCCC1 19434062 KQARBXMBYWLNNO-UHFFFAOYSA-N 227.304 1.936 0 40 BDAB C[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N1 20285684 XWFWZDUHQMTADY-BBBLOLIVSA-N 226.320 1.604 0 40 BDAB O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](CN2)C1 107755868 RRTXHFQAOODYEM-SKDRFNHKSA-N 249.289 1.651 0 40 BDAB CN(CC(=O)OC(C)(C)C)C1CCNCC1 36300672 QIFJWGRECLYWCN-UHFFFAOYSA-N 228.336 1.012 0 40 BDAB in-vitro CC(C)n1c(C2CCCC2)nn(C)c1=O 585651327 NKXPWJUDOPYXRX-UHFFFAOYSA-N 209.293 1.820 0 40 BDAB C[C@]12[C@H]3C[C@@H]([C@H](O)[C@H]31)[C@@]2(C)CCC(=O)O 2332243401 RATAZUMERJXNLP-XZRXJDJGSA-N 210.273 1.504 0 40 BDAB Nc1ncccc1C(=O)NCc1cccs1 50201667 UKLLQVRWFLSXEY-UHFFFAOYSA-N 233.296 1.655 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCC(=O)N1CCCC1 40489462 PMMPZIPHMPKUFJ-LLVKDONJSA-N 236.315 1.081 0 40 BDAB COc1ccccc1CNC(=O)n1ccnc1 32626931 SGXBLRXCFMZCSP-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB in-vitro CC(C)CNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 52411444 YMMALQKUYPRIMT-NSHDSACASA-N 240.347 1.263 0 40 BDAB CN1C(=S)SC(C)(C)[C@@]1(C)NO 501323 WCDNBOJCSSHTSM-ZETCQYMHSA-N 206.336 1.424 0 40 BDAB c1ccc(CCc2nnc3n2CCNC3)cc1 53709461 PDJWJLMRBWVONZ-UHFFFAOYSA-N 228.299 1.167 0 40 BDAB in-vitro C[n+]1ccc(C(=O)NC2CCCCC2)cc1 258689 UWXXDHWOPNLUTI-UHFFFAOYSA-O 219.308 1.574 0 40 BDAB CC[C@](CCC(C)C)(SCC(N)=O)C(N)=O 2035538 QHKDJZBHBLGFSX-LLVKDONJSA-N 246.376 1.275 0 40 BDAB NC(=O)c1cc(-c2ccccc2)nc(Cl)n1 2242525 VGSGAZIELGQXDA-UHFFFAOYSA-N 233.658 1.896 0 40 BDAB CCOC(=O)[C@@H]1CCCCN1C(=O)N(C)C 2427075 LSRMYZKVGBYXRL-VIFPVBQESA-N 228.292 1.086 0 40 BDAB CC(C)(CO)NC(=S)NCc1cccs1 47806710 HWNJGWDMZTWXMG-UHFFFAOYSA-N 244.385 1.483 0 40 BDAB COc1ccc2[nH]cc([C@@H](O)CN)c2c1 6018840 LXJQQNSPZRPXLY-NSHDSACASA-N 206.245 1.169 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)C(F)(F)F 34544372 SVXWNJBAQWRECG-YFKPBYRVSA-N 225.166 1.014 0 40 BDAB COc1ccccc1-c1nc(CCN)no1 8729370 AUYUVOBOSBTPQZ-UHFFFAOYSA-N 219.244 1.246 0 40 BDAB CC[C@H]1CN([C@H](C)c2nc(C)no2)CCO1 106623586 WWSIPMVHZYSFHO-SCZZXKLOSA-N 225.292 1.550 0 40 BDAB CC[C@@H](C)NC(=O)CCCNC(=O)C1CC1 48072759 WSYMGXUJLNIKSI-SECBINFHSA-N 226.320 1.208 0 40 BDAB COC(=O)C1CCN(C(=O)C=C(C)C)CC1 35154254 ROJWZXRVUUNODD-UHFFFAOYSA-N 225.288 1.364 0 40 BDAB CCCn1ccc(NCc2ccn(C)n2)n1 20350824 FBWRDXQCEBCPRD-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB Nc1n[nH]cc1C(=O)Nc1ccccc1Cl 26475597 GLZAWYCJZNDMOF-UHFFFAOYSA-N 236.662 1.898 0 40 BDAB O=C(CSC1CCCCC1)N1CCOCC1 3309125 WHIDIKLPTKRUTL-UHFFFAOYSA-N 243.372 1.911 0 40 BDAB CC(C)OCCN[C@H]1CCCC[C@H]1C(N)=O 97103542 GMRBZZGAGXJJME-MNOVXSKESA-N 228.336 1.045 0 40 BDAB O=C(O)Cn1c(C(=O)O)cc2ccccc21 2489367 IQFBBTYFQVXXDT-UHFFFAOYSA-N 219.196 1.424 0 40 BDAB in-vitro Cc1ccc(F)c(-n2cc(C(=O)O)nn2)c1 20471976 RENZUZKFIJGFEC-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB CCOC(=O)CNC(=O)c1cc(Cl)ccn1 37396319 NSAXNZKGPOGAHX-UHFFFAOYSA-N 242.662 1.028 0 40 BDAB COc1cc2c(cc1OC)OCC(=O)N2 62525033 CFTWWXRGPQZZAR-UHFFFAOYSA-N 209.201 1.035 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)C2CC=CC2)C1 82865935 CWBFQTYHXMPEGA-SNVBAGLBSA-N 223.272 1.276 0 40 BDAB COc1cc(NC2CCNCC2)cc(OC)c1 38040535 FQBSTVGPTXJCFQ-UHFFFAOYSA-N 236.315 1.868 0 40 BDAB CCc1ccc(C(=O)N2CCC(O)CC2)cc1 12924815 BIHHLFUKMFIJCG-UHFFFAOYSA-N 233.311 1.846 0 40 BDAB O=C(NC[C@H](O)C1CC1)c1cc(F)ccc1F 71299321 NXNKKOFMOLKQLM-NSHDSACASA-N 241.237 1.466 0 40 BDAB COC(=O)c1sc(N)nc1C(C)C 39084808 OHIQCQOTNVUDKX-UHFFFAOYSA-N 200.263 1.635 0 40 BDAB in-vitro Cc1ccccc1C(=O)NCCN1CCOCC1 19681273 GLAVCDLFQQONEK-UHFFFAOYSA-N 248.326 1.057 0 40 BDAB CNCCCNCc1ccc2c(c1)OCO2 4488619 KERZVQJZURVNBM-UHFFFAOYSA-N 222.288 1.114 0 40 BDAB CC1CCN(c2cc(C(=O)O)ncn2)CC1 71522880 DFGGKANDSITJQR-UHFFFAOYSA-N 221.260 1.411 0 40 BDAB CC[C@H]1SC2=NCC(C)(C)CN2C1=O 4554238 LSCKVHLANYTCJR-SSDOTTSWSA-N 212.318 1.736 0 40 BDAB CCCCCNC(=O)N[C@](C)(CC)CO 72312638 XXJCRFURQFMJCK-LLVKDONJSA-N 216.325 1.637 0 40 BDAB CCSc1nnc(S[C@H](C)C(N)=O)s1 5450441 WALJEOCRUHIACJ-SCSAIBSYSA-N 249.386 1.616 0 40 BDAB CCc1ccc(O[C@@H]2CN[C@H](C(=O)OC)C2)cc1 14632577 BTPSYXGUJACEMU-STQMWFEESA-N 249.310 1.531 0 40 BDAB N[C@H](CN1CCCC1)c1ccc(F)cc1 19821260 YQZODDBPSPWKIQ-GFCCVEGCSA-N 208.280 1.921 0 40 BDAB C[C@@H](NC[C@]1(O)CCOC1)c1ccccc1F 90849590 LLKLBGRSHBVWNT-ZWNOBZJWSA-N 239.290 1.628 0 40 BDAB CCn1c(Cn2cc(C)cn2)n[nH]c1=S 8339804 NMNLRJMPMKCIFB-UHFFFAOYSA-N 223.305 1.514 0 40 BDAB Cc1cnn(C2CN(Cc3cccnc3)C2)c1 71876800 GGWJKBMKRPFHSH-UHFFFAOYSA-N 228.299 1.643 0 40 BDAB CN(Cc1ccc(F)cc1)S(C)(=O)=O 70225024 LWXAYFKKIYFDCA-UHFFFAOYSA-N 217.265 1.217 0 40 BDAB O=C1C=CC(=O)N1CCc1ccc(F)cc1 19972231 FRAZLHQYPSVWQV-UHFFFAOYSA-N 219.215 1.293 0 40 BDAB in-vitro CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc[nH]1 69927866 ZNVWMKBJQUROOG-OLZOCXBDSA-N 247.342 1.714 0 40 BDAB CCCn1c2c(c(=S)[nH]c1=O)CCC2 8737578 UAKTYARENBGVDA-UHFFFAOYSA-N 210.302 1.805 0 40 BDAB CNC(=O)[C@@H](C)NC/C=C/c1ccc(F)cc1 97020474 MOCQEMYSENHSQM-HMDXOVGESA-N 236.290 1.563 0 40 BDAB CC[C@H](CO)NC(=O)c1cc(C)cc(F)c1 97233234 FDNMEXVZKRQRNC-LLVKDONJSA-N 225.263 1.635 0 40 BDAB CC[C@@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1 95444094 JMPFGYHPOJUCDQ-LDYMZIIASA-N 245.344 1.197 0 40 BDAB Cc1noc(C)c1CN[C@H](C)[C@@H](C)C(=O)O 86302724 OQWYVBHLKQMZBB-RNFRBKRXSA-N 226.276 1.490 0 40 BDAB CCOc1cc(-c2nc(CO)n[nH]2)ccc1O 85384055 SBQXDGNOBYMJEX-UHFFFAOYSA-N 235.243 1.068 0 40 BDAB CCc1nsc(N2CCOC(F)(F)C2)n1 521394493 XZHSBHCRPQEFCY-UHFFFAOYSA-N 235.259 1.530 0 40 BDAB CC(=O)Nc1cc2ccc(O)cc2oc1=O 39076053 MHTUDHYNPZOXPW-UHFFFAOYSA-N 219.196 1.457 0 40 BDAB CN(C)[C@@H]1CS(=O)(=O)[C@H]1c1ccccc1 31760566 KANGALXCWZESAK-MNOVXSKESA-N 225.313 1.086 0 40 BDAB O=c1c2nncn2ccn1-c1ccc(F)c(F)c1 8592403 BJPGXVFGUSJZCD-UHFFFAOYSA-N 248.192 1.158 0 40 BDAB O=C1C[C@H](CO)CN1CC1CCCCC1 60221964 GTOSYUCZZLYJQE-NSHDSACASA-N 211.305 1.408 0 40 BDAB CC1=NCCN1C(=O)Cc1ccc(F)cc1 32647834 VAOWNGDRBXNURM-UHFFFAOYSA-N 220.247 1.629 0 40 BDAB CCc1ccc(C(=O)NCCCC(N)=O)s1 42926453 BVUGITSESJKRTJ-UHFFFAOYSA-N 240.328 1.306 0 40 BDAB Cc1ocnc1CN(C)C1CCNCC1 128572291 RRCBXMIIAYIQTM-UHFFFAOYSA-N 209.293 1.167 0 40 BDAB CN(CCO)C[C@@H]1CCN(Cc2ccccc2)C1 79393490 VTHPLPMGJMJYLY-HNNXBMFYSA-N 248.370 1.433 0 40 BDAB Cn1nc(C(=O)O)cc1OCc1ccccc1 45929917 RHEYLUIBRHNLKR-UHFFFAOYSA-N 232.239 1.697 0 40 BDAB Cc1nn(-c2ncc(Cl)cc2Cl)nc1N 89262190 QFBYDQXXBVRQSR-UHFFFAOYSA-N 244.085 1.860 0 40 BDAB C[C@@H](CNCCCN(C)C)C(=O)OC(C)(C)C 47219092 NAZHXTMMFSTLLN-NSHDSACASA-N 244.379 1.506 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2 225505487 JKPPLSZNFJJAHB-IWSPIJDZSA-N 210.273 1.943 0 40 BDAB O=C(NCCc1cncnc1)c1ccccc1F 225587195 ANYJANRFNMJTBE-UHFFFAOYSA-N 245.257 1.588 0 40 BDAB CCn1c(C)cc(CN2CCOCC2)c1C 226033154 JDRCFZTVVXHLKO-UHFFFAOYSA-N 222.332 1.957 0 40 BDAB N=C(Cc1cc(F)c(F)cc1F)NO 228915149 RKYRWQVUCQTALX-UHFFFAOYSA-N 204.151 1.602 0 40 BDAB O=C(OCCNc1cccnn1)c1ccccn1 86016977 NADJIYFOZAPVLM-UHFFFAOYSA-N 244.254 1.141 0 40 BDAB CC1(C)CCc2cc(C(=O)O)c(=O)[nH]c2C1 85399293 RNOJKOGSFCPGGN-UHFFFAOYSA-N 221.256 1.588 0 40 BDAB CCCCc1cc(NC(=O)c2cc[nH]n2)on1 81761444 LJLJACMUGVFMRQ-UHFFFAOYSA-N 234.259 1.993 0 40 BDAB COC(=O)c1cc(OC)c(OC)cc1C=O 82291489 CVLAGCDYEQRBKO-UHFFFAOYSA-N 224.212 1.303 0 40 BDAB Cc1nn(CCCF)c(C)c1CCO 195562593 YWVRJDZWBAKMNA-UHFFFAOYSA-N 200.257 1.394 0 40 BDAB c1ccn(C[C@@H]2CC[C@H]3NCCO[C@H]23)c1 96250334 DQMLLTCZMBQSFE-QJPTWQEYSA-N 206.289 1.255 0 40 BDAB CN1CCC2(CCCN2C(=O)c2ccno2)CC1 96075383 RQWVBMZJASZTAW-UHFFFAOYSA-N 249.314 1.375 0 40 BDAB Fc1cnc(N2CC(C(F)(F)F)C2)nc1 335230800 ASJGWXDWBOMTGX-UHFFFAOYSA-N 221.157 1.614 0 40 BDAB CCOCCCNC(=O)Nc1ccnc(C)c1 96489191 PAWBKUITYVYNRE-UHFFFAOYSA-N 237.303 1.938 0 40 BDAB CCCn1nc(C)cc1CN(C)C[C@H](C)N 96523913 NRPKCYPGOWCCRH-JTQLQIEISA-N 224.352 1.381 0 40 BDAB CCS(=O)(=O)C(Cl)(Cl)C(=O)C1CC1 96518140 OICSBQVQUMOMPY-UHFFFAOYSA-N 245.127 1.532 0 40 BDAB C1=CC[C@H]2CN(c3cnccn3)C[C@H]2C1 96429671 MXBSQAQTRPUOLS-PHIMTYICSA-N 201.273 1.879 0 40 BDAB Cc1ccccc1CN1C[C@@H]2C[C@]2(CN)C1 96509110 JPMMLTFQAWZREU-KBPBESRZSA-N 216.328 1.776 0 40 BDAB Cc1cc(Cl)cc(C)c1CNCCC(N)=O 96494751 CDWFAGVWSWIMJV-UHFFFAOYSA-N 240.734 1.922 0 40 BDAB CC1CC(COc2ccc(CO)cn2)C1 256050163 CZBWNXOXKRRZAV-UHFFFAOYSA-N 207.273 1.999 0 40 BDAB OC[C@]12CCN(Cc3ccccc3)C[C@H]1C2 252497352 QEQDGRHQLCINHT-ZIAGYGMSSA-N 217.312 1.891 0 40 BDAB F[C@H]1COc2c(Br)cnn2C1 256050491 FFJIVDWMCPXJAJ-SCSAIBSYSA-N 221.029 1.376 0 40 BDAB CC(C)Cn1ccc(CNCc2ccn(C)n2)n1 256049614 AQRZMIXKBNYXGC-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB O=C(CN1CCCC1)N[C@@H]1C[C@H]2CC[C@H]1C2 250806852 CPJZYMVBBQZKDH-SDDRHHMPSA-N 222.332 1.387 0 40 BDAB CCCn1cc(CNc2ccn(CCO)n2)cn1 256051901 KZIVEIWDQFZYHL-UHFFFAOYSA-N 249.318 1.094 0 40 BDAB COCCN1CCN(CCc2ccccc2)CC1 54187839 UDRFHGZMDFCGFM-UHFFFAOYSA-N 248.370 1.493 0 40 BDAB CC(C)n1ncc2c1C[C@@H](C(N)=O)CCC2 575424860 PNCYLIOOOSMRAL-VIFPVBQESA-N 221.304 1.444 0 40 BDAB CN(C[C@H]1CCCO1)C(=O)NCC1CCCC1 70700017 XNEONJGKRLWJHJ-GFCCVEGCSA-N 240.347 1.997 0 40 BDAB COCc1nsc(N2CCC[C@H](CF)C2)n1 882801520 SVTUMECYXWRXHY-MRVPVSSYSA-N 245.323 1.870 0 40 BDAB Cn1nc2c(c1CN1C[C@@H]3C[C@H]1CS3)CCC2 894866769 BLQXDUXDOASYSB-UWVGGRQHSA-N 249.383 1.599 0 40 BDAB CO[C@H](CNC(=O)c1ccnc(F)c1)C(C)C 74033593 YSOFNNRMLRKIKC-SNVBAGLBSA-N 240.278 1.622 0 40 BDAB CCOc1ccc(C(=O)N(C)CCOC)cc1 55930731 PTDQMFNKGXUJDQ-UHFFFAOYSA-N 237.299 1.804 0 40 BDAB Cc1cccc(Nc2cc(=O)n(C)cn2)n1 1565521863 CLZICHNFAPCYKA-UHFFFAOYSA-N 216.244 1.227 0 40 BDAB OC[C@H]1CCCN1c1cc(Cl)ncn1 42435219 PQHHCVNVKFWVLZ-SSDOTTSWSA-N 213.668 1.091 0 40 BDAB in-vitro CCn1nc(NC(=O)OC(C)(C)C)cc1N 1548918933 SENBZOYIGFCDCA-UHFFFAOYSA-N 226.280 1.832 0 40 BDAB CC(C)[C@@H]1N[C@H](C(=O)O)C(C)(C)S1 1710264 JLLDUMMFTKVTLS-RNFRBKRXSA-N 203.307 1.537 0 40 BDAB in-vitro N=C1NC(=S)N[C@H](c2c[nH]c3ccccc23)N1 13579228 VZALEWJNMKUIDQ-SECBINFHSA-N 245.311 1.169 0 40 BDAB CNC(=S)Nc1ccc(CC(=O)O)cc1 13813493 PQVLKUMTKJADPL-UHFFFAOYSA-N 224.285 1.230 0 40 BDAB c1c[nH]c(-c2nccnc2[C@@H]2CCCN2)n1 205690186 CHLYLKGXIPHUBY-QMMMGPOBSA-N 215.260 1.291 0 40 BDAB CN(C)CCNC(=O)[C@H]1C[C@H]1c1ccccc1 5509017 FLMRCMWDPRPBGI-STQMWFEESA-N 232.327 1.468 0 40 BDAB CN(c1ccc2ccccc2n1)[C@H]1COC[C@@H]1O 343636694 UOIFKYYLIHOWNV-STQMWFEESA-N 244.294 1.431 0 40 BDAB CC(C)(C)OC(=O)N1CC2CC(CO)(C2)C1 32628534 POCJKYARJWWJGO-UHFFFAOYSA-N 227.304 1.626 0 40 BDAB Cc1cncc(OCC2CCNCC2)n1 585650551 BGOBTGZEYXMGJS-UHFFFAOYSA-N 207.277 1.163 0 40 BDAB COCC(=O)NCc1nc2ccccc2s1 31098082 CBIKNBNDZCLIGA-UHFFFAOYSA-N 236.296 1.559 0 40 BDAB CNCC(=O)N1C[C@@H](C)CN(C)c2ccccc21 152301138 SOFRWCXNBBPKIT-NSHDSACASA-N 247.342 1.325 0 40 BDAB Clc1cc(OC[C@H]2CCCNC2)ncn1 40434308 OBGYCCYWHUFYJW-QMMMGPOBSA-N 227.695 1.508 0 40 BDAB in-vitro Cc1nc2ccc(C(=O)N(C)C)cc2nc1C 327636 DZHUSRYENNKPGP-UHFFFAOYSA-N 229.283 1.948 0 40 BDAB CC(C)CC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 42189213 IXAWAFPPKAPWIL-GXTWGEPZSA-N 233.311 1.807 0 40 BDAB CCOC(=O)c1cc(-c2cncnc2)on1 1857793947 BBEYBUQEEAJJCP-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB COC(=O)Nc1ccc(C(=O)OC)cc1 136227 HIZGDILIYUDXBZ-UHFFFAOYSA-N 209.201 1.652 0 40 BDAB CCn1nnnc1NC(=O)c1cccs1 514952 SABITJRYMWPPBG-UHFFFAOYSA-N 223.261 1.007 0 40 BDAB CCCC(=O)Nc1cnn(CCN(C)C)c1 61635891 HBKUXTIYZSPWNB-UHFFFAOYSA-N 224.308 1.183 0 40 BDAB COc1cccc(CN2CCC(C(N)=O)CC2)c1 819567 WXCVYHZGCBQABJ-UHFFFAOYSA-N 248.326 1.393 0 40 BDAB c1cnc(-c2noc(-c3ccoc3)n2)cn1 84509337 LIRLKVLRUOIGRQ-UHFFFAOYSA-N 214.184 1.787 0 40 BDAB CCN1CCC(C(=O)N(CC)CC)CC1 1675084 HIUHBANTXPXXBS-UHFFFAOYSA-N 212.337 1.587 0 40 BDAB OCCN(CCO)c1ccccc1Cl 2022055 FGNKJMWLDDNWRH-UHFFFAOYSA-N 215.680 1.131 0 40 BDAB CC(C)NC(=O)NCCCCCC[S@@](C)=O 2110108 WUJKEABPANBOBA-INIZCTEOSA-N 248.392 1.633 0 40 BDAB biogenic COc1ccc(CC[C@H](N)C(=O)O)cc1 2244199 JADFNIWVWZWOFA-JTQLQIEISA-N 209.245 1.040 0 40 BDAB COC(=O)[C@@H]1CC[C@H](C(=O)O)C1(C)C 3172353 GUWTYPYGDNFFPO-RQJHMYQMSA-N 200.234 1.296 0 40 BDAB CC(C)[C@@H](CO)CC[C@@](C)(O)[C@H](O)C(C)C 3845880 JHCIOLXJEDAKNO-JHJVBQTASA-N 232.364 1.799 0 40 BDAB O=C(Nc1ccc(N2CCOCC2)cn1)C1CC1 12538062 QLUDRZWGCCCFTE-UHFFFAOYSA-N 247.298 1.267 0 40 BDAB CN(C(=O)c1ccc(F)cc1)[C@@H]1CCOC1 106841759 IQQGONMBAKNVED-LLVKDONJSA-N 223.247 1.687 0 40 BDAB COc1ccc(CNC[C@@H](C)O)c(OC)c1 8535092 AAQKZKGMNFUSBM-SECBINFHSA-N 225.288 1.174 0 40 BDAB CCCN1C(=O)N[C@@H](Cc2ccccc2)C1=O 35133100 ZHJVNUNYXWFGGK-NSHDSACASA-N 232.283 1.560 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccc(F)c1 57954785 TZTJKAVXGVTLRY-ONGXEEELSA-N 237.230 1.430 0 40 BDAB CCN(N)C(=S)Nc1ccc(OC)cc1 3246039 VXRBFSXDJNSCJA-UHFFFAOYSA-N 225.317 1.588 0 40 BDAB O=C(CCN1CC1)OC[C@H]1C[C@H]2C=C[C@H]1C2 104076728 YJJWAVDDGORMNZ-SDDRHHMPSA-N 221.300 1.448 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2[C@@H](CC(=O)O)[C@H]2C1 100132561 ZABCRTNBUJAXAL-AYMMMOKOSA-N 241.287 1.574 0 40 BDAB C[C@@H](C(=O)Nc1ccccn1)n1cccn1 45053986 MIVFOKRDWWWZCL-VIFPVBQESA-N 216.244 1.478 0 40 BDAB COc1ccc(CNC(C)=O)c(OC)c1 45362651 WFBRDMZUOHXWGC-UHFFFAOYSA-N 209.245 1.340 0 40 BDAB CCn1cc(CNCc2cn(C)nc2C)cn1 20349857 FWFJPQCOESADFN-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB CC(C)(C)OC(=O)NC1[C@@H]2CC[C@@H]1CNC2 101779853 HHYUNZXSGVNMOY-RKDXNWHRSA-N 226.320 1.509 0 40 BDAB CC(C)[C@@H](C)NC(=O)CSc1nccn1C 36640243 TUTWWYFCZGERCL-SECBINFHSA-N 241.360 1.673 0 40 BDAB Fc1ccc(F)c(CC2OCCO2)c1 2529060 MGURYLNNMDCLSU-UHFFFAOYSA-N 200.184 1.880 0 40 BDAB O=C1NC(=O)[C@@H](c2cccc(C(F)(F)F)c2)N1 60392904 HSWNRVZIMFXLDK-SSDOTTSWSA-N 244.172 1.586 0 40 BDAB O=C(NC1CCCCC1)C1CCOCC1 60781026 UWXPIOMSABWJGL-UHFFFAOYSA-N 211.305 1.862 0 40 BDAB C[C@@H]1CN(C(=O)c2cccs2)CCN1 62570277 INPAQAZBWHBBTA-MRVPVSSYSA-N 210.302 1.182 0 40 BDAB O=C(O)[C@@H](c1cccc(F)c1)N1CCOCC1 37359204 WMLCDNYERRLQSF-LLVKDONJSA-N 239.246 1.284 0 40 BDAB in-vitro O=C(NC[C@H]1CCOC1)Nc1ccccn1 47068090 JQFZTKJKWRAHBG-SECBINFHSA-N 221.260 1.240 0 40 BDAB CCN(CC)CCNC(=O)c1ccc(N)cc1C 3627201 SYAAUKCZXNDCGK-UHFFFAOYSA-N 249.358 1.649 0 40 BDAB Cn1ccc(CNCc2cc(F)ccc2F)n1 20354197 RBSABULGIABNLP-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB Cc1ccc(Br)cc1C(N)=O 83256230 IENXGTOPRPDOAE-UHFFFAOYSA-N 214.062 1.856 0 40 BDAB in-vitro C[C@H](C[S@@](C)=O)NC(=O)C1CCCCCC1 96010491 RSLPARHRESJOAU-HWPZZCPQSA-N 245.388 1.840 0 40 BDAB O=C1C[C@@H](COC(=O)c2ccccc2F)CN1 95451900 QUQGLRQUWGQQLE-MRVPVSSYSA-N 237.230 1.119 0 40 BDAB COc1cccc(C(=O)n2cccn2)c1 6248497 GDQHGYNGHZNJOI-UHFFFAOYSA-N 202.213 1.580 0 40 BDAB CCCNS(=O)(=O)c1ccc(F)cc1F 13938520 IEZSEXDEVHSBGH-UHFFFAOYSA-N 235.255 1.653 0 40 BDAB O=C(O)CN1C2=NCCCN2c2ccccc21 4663119 ZDGUTHKAMRABRX-UHFFFAOYSA-N 231.255 1.157 0 40 BDAB CC(C)CNS(=O)(=O)N1CCCC[C@H]1C 69375262 PBFKXHMNTHAKHX-SNVBAGLBSA-N 234.365 1.351 0 40 BDAB Cc1cnn(C[C@H](C)NCc2cc(C)on2)c1 69659203 CFFGGRLXEBHOKL-JTQLQIEISA-N 234.303 1.666 0 40 BDAB O=C([C@@H]1CCOC1)N1CCC[C@@H](n2ccnc2)C1 69872499 GQDBAMYACCSREX-VXGBXAGGSA-N 249.314 1.083 0 40 BDAB Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1 85731493 GPFSEEDIHPNMTR-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB in-vitro OC1(CNc2cccc(F)n2)CCOCC1 72293776 LYTLHLZCRCNVEA-UHFFFAOYSA-N 226.251 1.174 0 40 BDAB CC(C)c1nccc(NCCc2cncn2C)n1 97108379 BGKKDGSCUPHUQX-UHFFFAOYSA-N 245.330 1.988 0 40 BDAB CCCCC[C@H](C)CC(=O)Nc1nnn[nH]1 72302902 XOIBSXWRFXEOQH-QMMMGPOBSA-N 225.296 1.745 0 40 BDAB CC(C)C[C@H](NCC(N)=O)c1cccs1 97373826 JFNVKUSOCULDQI-VIFPVBQESA-N 226.345 1.910 0 40 BDAB C[C@H]1CC[C@@H](C(=O)N2CCOc3ncccc32)O1 89922839 LELOWNWKNFFWOB-ONGXEEELSA-N 248.282 1.375 0 40 BDAB COc1ccc(NC(=N)[S@@](=O)O)cc1 22113403 BLEOAXTWRVCIKS-UHFFFAOYSA-N 214.246 1.264 0 40 BDAB CC(=O)NCCC(=O)N1C[C@H](C)C[C@@H](C)C1 33023836 INUWMVPXHCXUOD-NXEZZACHSA-N 226.320 1.017 0 40 BDAB CC(C)n1ccc(-c2nnc(N)s2)n1 408717797 URRNUTUCXMUJSM-UHFFFAOYSA-N 209.278 1.565 0 40 BDAB COC(=O)C[C@H]1CN(Cc2ccccc2)CCN1 34624264 YHEMYXIJYAOAST-ZDUSSCGKSA-N 248.326 1.024 0 40 BDAB O=C(OCCn1cccn1)[C@@H]1CC1(Cl)Cl 128596266 YRBUQZVGUUKSPR-ZETCQYMHSA-N 249.097 1.620 0 40 BDAB C[C@@](N)(CO)c1cccc(Br)c1 38124532 YZTHTUJFBRUOSD-SECBINFHSA-N 230.105 1.615 0 40 BDAB c1cc(N2CCOCC2)ncc1[C@H]1CCCCN1 72216175 KCFLIVYNFVOPHN-CYBMUJFWSA-N 247.342 1.733 0 40 BDAB FC(F)CNc1cnc([C@@H]2CCCN2)cn1 72386916 LVWNPOFQHAFRAV-ZETCQYMHSA-N 228.246 1.578 0 40 BDAB Cc1cccc(N2C[C@H](CO)CC2=O)c1 11893453 QOXQOLVVUZEELY-SNVBAGLBSA-N 205.257 1.340 0 40 BDAB Cc1cc(C2CCN(C(=O)CO)CC2)ccn1 72381968 CQTIUGPLXGEGLO-UHFFFAOYSA-N 234.299 1.088 0 40 BDAB Cc1cccc(C[C@@]2(O)CCNC[C@@H]2C)c1 229558820 HYQFCQATQJEQKH-JSGCOSHPSA-N 219.328 1.898 0 40 BDAB Oc1cccc2ccc(N3CCC(O)CC3)nc12 41669941 OHWWBRJFLLQFGA-UHFFFAOYSA-N 244.294 1.902 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2ccc(O)cc2)O1 85394060 YZRQQBXAPXZQQR-PSASIEDQSA-N 222.196 1.081 0 40 BDAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](N)C1 225606596 LUHOAPONKQKMFS-MNOVXSKESA-N 210.708 1.696 0 40 BDAB Cc1ccc([C@@H]2OC(=O)C[C@H]2C(=O)O)cc1 85394514 UPNJHZGRYSAKQW-KOLCDFICSA-N 220.224 1.684 0 40 BDAB O[C@]1(c2ccc(Cl)cc2)CN=C2CCCN21 41104971 JIVDTMYKWSUFNL-LBPRGKRZSA-N 236.702 1.993 0 40 BDAB O=C(O)Cc1cnc(Cl)nc1Cl 44374042 KZWODZCUDKZFSX-UHFFFAOYSA-N 207.016 1.411 0 40 BDAB Nc1ccc([C@H]2CCNC(=O)C2)c(Cl)c1 199777032 WSRCBJPNUTWCLC-ZETCQYMHSA-N 224.691 1.916 0 40 BDAB O=C(O)[C@H]1C(=O)NC[C@@H]1c1ccccc1Cl 40449443 MLVZUUPFXGUZTA-VXNVDRBHSA-N 239.658 1.254 0 40 BDAB O=c1ccc2cnn(-c3ccccc3F)c2[nH]1 95096588 MXVQTAQVQDEFJU-UHFFFAOYSA-N 229.214 1.853 0 40 BDAB COC(=O)CCCC(=O)N(C)c1ccccn1 97379032 OOHAXTFTJFLNMG-UHFFFAOYSA-N 236.271 1.388 0 40 BDAB c1n[nH]c(SCCOC[C@H]2CCCO2)n1 96429929 RGRYPEVRWABFMS-MRVPVSSYSA-N 229.305 1.092 0 40 BDAB Cc1ccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3C)o1 96056465 XTRHBLLUHHOJGJ-CHWSQXEVSA-N 248.326 1.783 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1CN 95803012 SUMSUPZIMDXTDF-VIFPVBQESA-N 226.320 1.735 0 40 BDAB Cc1ncc(N)c(N)c1Br 98175568 VKFANTXCEQWXDJ-UHFFFAOYSA-N 202.055 1.317 0 40 BDAB Cn1cccc1[C@H]1COCCN1Cc1ccon1 97103517 OBYRNFILGBODNU-CYBMUJFWSA-N 247.298 1.587 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1ccc(C)cc1 96519411 RIDBUMIEAFCTCO-ZYHUDNBSSA-N 242.340 1.852 0 40 BDAB c1ccc(CN2CCC[C@@H]3CNC[C@@H]32)cc1 98181505 ONQYKAILSLKZLP-KGLIPLIRSA-N 216.328 1.870 0 40 BDAB CC[C@@](Br)(C(C)=O)S(C)(=O)=O 96518692 OSNARNUKRDOELX-LURJTMIESA-N 243.122 1.121 0 40 BDAB O=C(NCC1CC1)[C@@H]1CCC2(CCNCC2)C1 96227851 XSHGYKXXLANFGW-GFCCVEGCSA-N 236.359 1.683 0 40 BDAB CC(=O)N1CCC[C@H](c2cncn2C)C1 257246995 IWWVAVJLEIUTKZ-JTQLQIEISA-N 207.277 1.146 0 40 BDAB CCn1cc(CNCCCOC)c(C)n1 256053961 UJJNWNIKJXOZIF-UHFFFAOYSA-N 211.309 1.338 0 40 BDAB Cc1cnc(CN2CCSC[C@@H]2C)[nH]1 628175359 USAYEPJEECLYIG-VIFPVBQESA-N 211.334 1.655 0 40 BDAB Cc1noc(C)c1N(C)C[C@@H]1CCC(=O)N1 649562353 DMKJSEPOKBGPIK-VIFPVBQESA-N 223.276 1.006 0 40 BDAB O=C(N[C@H]1CC12CC(O)C2)c1ccc(CF)cc1 888948756 NZLKBDZZLFDLNI-LXVYMNJGSA-N 249.285 1.799 0 40 BDAB COc1ccnc(N2CCC[C@H](CF)C2)n1 882800675 JDHXWNXNKJRNKS-SECBINFHSA-N 225.267 1.671 0 40 BDAB NC(=O)c1cccc([C@H]2CCCNC2)c1 38539362 GXQKGPXAUSBDLY-NSHDSACASA-N 204.273 1.253 0 40 BDAB CC(C)(N)[C@@H](O)c1ccc(F)cc1F 85071578 VKMQASQSRACRFG-VIFPVBQESA-N 201.216 1.736 0 40 BDAB NCC(F)(F)c1cncc(Br)c1 91252208 XVFYAMDFEQDWFJ-UHFFFAOYSA-N 237.047 1.895 0 40 BDAB F[C@H]1COC[C@H]1Nc1ncccc1Cl 585298109 PSNQNSGBJSCQTC-JGVFFNPUSA-N 216.643 1.884 0 40 BDAB CCCN(CCC)C(=O)c1cn(CC)nc1N 1548919179 IYWCGAZAVPDFOU-UHFFFAOYSA-N 238.335 1.747 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CN)C(C)(C)C1 257958366 GPEXMBVKGZKWJM-VIFPVBQESA-N 228.336 1.838 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)S 5376669 PDSKMLNYBSZYBN-BNHYGAARSA-N 200.259 1.190 0 40 BDAB CCn1cncc1CN1CCCC[C@H]1CCO 13568260 BMAMESFUABBTOQ-LBPRGKRZSA-N 237.347 1.640 0 40 BDAB COc1ccc([C@@H](C)NS(C)(=O)=O)cc1 14220764 SAEDIYMIPHMHJO-MRVPVSSYSA-N 229.301 1.305 0 40 BDAB COc1ccc([C@H](C(=O)O)N(C)C)cc1OC 16873041 NGKBVRVWMZTRRA-LLVKDONJSA-N 239.271 1.391 0 40 BDAB C[C@H]1CCCCN1C(=O)c1cncc(N)c1 169830001 QJEIZNNRWKLAKQ-VIFPVBQESA-N 219.288 1.678 0 40 BDAB NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1 1585888 MERXNPGGVHZRDJ-BCPZQOPPSA-N 244.294 1.176 0 40 BDAB C[C@@H]1[C@@H](N)C[C@]12CCN(C(=O)OC(C)(C)C)C2 575447737 OZBPPLSPNITORM-NRUUGDAUSA-N 240.347 1.981 0 40 BDAB CCCCCC(=O)N1CCC[C@@H](C(=O)O)C1 20362421 FXZWYHLVUUFWJC-SNVBAGLBSA-N 227.304 1.890 0 40 BDAB CCOc1ccccc1C(=O)NCCCOC 2064689 KRSYNKZMWFEKHS-UHFFFAOYSA-N 237.299 1.852 0 40 BDAB C[C@H](C(=O)O)[C@@H](C)C(=O)Nc1ccccc1 1712652 OYYYRYNSDZRWQC-BDAKNGLRSA-N 221.256 1.982 0 40 BDAB O=c1c2ccc(Cl)cc2ncn1CCO 31786769 PPJGKPVFBDWJIB-UHFFFAOYSA-N 224.647 1.042 0 40 BDAB O=C(NCc1cccnc1)c1cscn1 41499278 OHDCKZBKGLQRGB-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB COC(=O)[C@]1([C@@H](C)O)CC(c2ccccc2)=NO1 34414071 WTYBMMOGDXGRKE-NOZJJQNGSA-N 249.266 1.104 0 40 BDAB CCOC(=O)/C(O)=C1\C(=O)Nc2ccccc21 100207539 UTNOKZCEOOZUHP-MDZDMXLPSA-N 233.223 1.471 0 40 BDAB C[C@H]1CN(c2ccc(C(=O)O)cc2)C[C@H](C)O1 20079816 OTRDBTJTZUXOKP-UWVGGRQHSA-N 235.283 1.998 0 40 BDAB in-vitro Cc1nc(-c2cccnc2)ncc1C(=O)O 40162812 LWBPSVFSYUOCOS-UHFFFAOYSA-N 215.212 1.545 0 40 BDAB biogenic,in-vitro CC1=CC[C@H]2C(=O)N(c3ccccn3)C(=O)[C@@H]2C1 100207572 NBRSHGDINMKMSL-GHMZBOCLSA-N 242.278 1.927 0 40 BDAB COCC(=O)Nc1nc2c(s1)CCCCC2 40487860 ZGHRKAXYHDRAOR-UHFFFAOYSA-N 240.328 1.997 0 40 BDAB CN(C)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1 151625 NAQFNLAJASANEF-UHFFFAOYSA-N 232.239 1.292 0 40 BDAB COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 489535 JYUDOMSPXHSDIA-WDEREUQCSA-N 212.245 1.281 0 40 BDAB biogenic CCOC(=O)NC/C=C/CO[C@@H]1CCCCO1 1614448 ZTYFPTWEAYWQBJ-DUMNWFOQSA-N 243.303 1.832 0 40 BDAB CC(=O)N[C@H]1c2ccccc2CC[C@@H]1OC(C)=O 1706008 WMQHIGSHTYAMMY-KBPBESRZSA-N 247.294 1.742 0 40 BDAB C[C@@H](NCCc1ccccc1)[C@@H]1CCOC1=O 1742509 YFNUTVUFJSHKBJ-YPMHNXCESA-N 233.311 1.770 0 40 BDAB C[C@@H](NCCCc1cnn(C)c1)[C@H]1CCCO1 97108770 OVBDUJMULIVHQI-DGCLKSJQSA-N 237.347 1.510 0 40 BDAB Cc1ccnc(NC(=O)NCC2CC2)c1 97107531 VILUHRUVOTXHBN-UHFFFAOYSA-N 205.261 1.922 0 40 BDAB Oc1ccc2cccc(-n3cnnn3)c2c1 4615426 MVJVLQGLSATUEJ-UHFFFAOYSA-N 212.212 1.521 0 40 BDAB O=C(N[C@@H](CO)c1ccccc1)c1ccco1 1393019 DGFSMNFGFNJQLZ-NSHDSACASA-N 231.251 1.743 0 40 BDAB O=c1[nH]nc2n1C1C[C@H]3CC2C[C@H](C1)C3 100159958 NHMIFNRPUAJXFV-PZYMCFGQSA-N 205.261 1.420 0 40 BDAB CCNC(=O)[C@H](CC)Oc1ccccc1OC 8478452 HOKOYPMEYZEBNQ-JTQLQIEISA-N 237.299 1.989 0 40 BDAB CC(C)CN1CCN(Cc2ccccn2)CC1 44873471 RCDAQGUJYHRZDK-UHFFFAOYSA-N 233.359 1.855 0 40 BDAB Cc1nc([C@@H](N)c2ccc3c(c2)OCCO3)no1 36762439 KXWHQIWLFAZMHN-NSHDSACASA-N 247.254 1.197 0 40 BDAB in-vitro O=C(O)c1nnc2c(C(F)(F)F)cccn12 38342448 NAACNNGKHMVFKU-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB Oc1nc(-c2ccncc2)nc2nccnc12 26466154 OCJKUMHBMZVQNN-UHFFFAOYSA-N 225.211 1.187 0 40 BDAB CCN(CC)CCCNCc1ccn(C)n1 112337189 HEVZBYIFAHLGFO-UHFFFAOYSA-N 224.352 1.242 0 40 BDAB O=C(O)C[C@@H]1CCN(Cc2ccccc2)C1 4202935 ORDUYLTUETZOEW-LBPRGKRZSA-N 219.284 1.983 0 40 BDAB CC(C)CN1CCc2ncnc(N(C)C)c2C1 65474240 WIZJNNWOMVMHSQ-UHFFFAOYSA-N 234.347 1.557 0 40 BDAB CCN(CC)S(=O)(=O)NC1CCCCC1 65493847 SJWZDMZCLJPTSB-UHFFFAOYSA-N 234.365 1.495 0 40 BDAB O=c1ccccn1CCOCC(F)(F)F 97082401 MQTHCCJFIVMXRT-UHFFFAOYSA-N 221.178 1.427 0 40 BDAB C[C@@H](NC(=O)C[C@@H](C)C1CCCCC1)C(N)=O 65610319 XBEROXWBCNIKQH-NXEZZACHSA-N 240.347 1.583 0 40 BDAB Cc1ccc(S(=O)(=O)/C=C/C(=O)O)cc1 4704587 MXTRJSXCQMVPSG-VOTSOKGWSA-N 226.253 1.367 0 40 BDAB O=C1CCC(=O)N1Cc1ccc(F)cc1 6768708 UWLXBKCBVKMPAD-UHFFFAOYSA-N 207.204 1.475 0 40 BDAB COc1cc2c(cc1OC)C(CN)=NCC2 21984751 YPVRKHBGTZZSFT-UHFFFAOYSA-N 220.272 1.008 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)CCCN 4992776 IUDKNELYOVLCFB-SNVBAGLBSA-N 218.300 1.703 0 40 BDAB Cn1cccc1CNC[C@@H](O)c1ccccc1 19871990 ZNWCAPGISRJAOA-CQSZACIVSA-N 230.311 1.848 0 40 BDAB Cc1noc(CNC(=O)[C@@H]2CC=CCC2)n1 71847379 DQLUMKUABFNLJC-SECBINFHSA-N 221.260 1.351 0 40 BDAB CCc1nnnn1Cc1noc2c1CCCC2 83834430 PPZIGWACZXDBLI-UHFFFAOYSA-N 233.275 1.151 0 40 BDAB Cc1cc(NC(=O)NC[C@@](C)(O)C(C)C)no1 72281187 TYHNASCIRQWVIE-LLVKDONJSA-N 241.291 1.512 0 40 BDAB CCOc1ccc([C@H]2CNC[C@H]2C(=O)O)cc1 69272644 QNEMMXAGKMARRO-VXGBXAGGSA-N 235.283 1.473 0 40 BDAB COC(=O)Cn1cc(COc2ccccc2)nn1 72159521 OEZHZVIGCQTWKG-UHFFFAOYSA-N 247.254 1.030 0 40 BDAB O=C(Nc1cnccn1)c1cncc(F)c1 97146224 VHIWJIZLOJGYNO-UHFFFAOYSA-N 218.191 1.263 0 40 BDAB O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)c1ccco1 85006804 LVABXIFXTDAADH-HTQZYQBOSA-N 223.228 1.263 0 40 BDAB COc1cc(OC2CCN(C)CC2)ccc1N 85223468 XTWVCSNXEQMXKX-UHFFFAOYSA-N 236.315 1.750 0 40 BDAB COCC[C@H](C)NC(=O)N1CCC(C)(C)C1 73978477 SWCCFENJIVIPOR-JTQLQIEISA-N 228.336 1.853 0 40 BDAB COC(=O)c1nc(N)cc(C(C)(C)C)n1 85447479 BJXVDLJSZUYLDQ-UHFFFAOYSA-N 209.249 1.143 0 40 BDAB in-vitro O=C(Nc1cccc(CO)c1)C1(O)CCCC1 95977684 RZVHVZKNUTYIFV-UHFFFAOYSA-N 235.283 1.423 0 40 BDAB CCOC(=O)[C@@H](C)CNC(=O)N(CC)C(C)C 95986254 QFRCZTQUPKOWNR-JTQLQIEISA-N 244.335 1.626 0 40 BDAB CCn1cc(NCc2cn(C)nc2C)c(C)n1 20350923 PITHMBDPOHUYMN-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CCOC(=O)CN1CCOC[C@@H]1c1ccccc1 76118744 DFVDQMUDSCZISG-CYBMUJFWSA-N 249.310 1.623 0 40 BDAB O=C1OC[C@H]2[C@@H](NCc3ccccc3)CCCN12 306668142 JXMGZQLHAJPGBK-STQMWFEESA-N 246.310 1.759 0 40 BDAB C1CC(c2nc([C@@H]3CCCNC3)no2)C1 62257230 FCSVHMUMDBTIFO-SECBINFHSA-N 207.277 1.804 0 40 BDAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CO 32628352 FMATXKUIGQODAH-DCAQKATOSA-N 214.305 1.983 0 40 BDAB COC(COC(=O)c1ccccc1)OC 35923756 WHSAZJZPFFJHKA-UHFFFAOYSA-N 210.229 1.462 0 40 BDAB CN1C(=O)c2ccccc2[C@@H]1CNC(=O)C1CC1 529992743 FGHPDZKRWZXQSE-LBPRGKRZSA-N 244.294 1.340 0 40 BDAB Cc1csc(C(=O)N2C[C@H]3C[C@@H]2C(=O)O3)c1 75162475 PAWGIMDGLAHYCJ-HTQZYQBOSA-N 237.280 1.196 0 40 BDAB Cn1ccnc1CN1CCCC[C@H]1c1cc[nH]n1 72381906 KOMLXGVVXQQJDL-LBPRGKRZSA-N 245.330 1.870 0 40 BDAB C[C@@H]1CCCN(C(=O)n2cc[n+](C)c2)C1 32628696 JFARCVONEIMYRA-SNVBAGLBSA-N 208.285 1.013 0 40 BDAB CC[C@@H](C)C(=O)NCc1cccnc1N(C)C 36392135 OBGNQHBKRIOZCU-SNVBAGLBSA-N 235.331 1.810 0 40 BDAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)O)C(=O)N2 72228383 PMPCUBVADCUGAW-FWDPORAESA-N 247.250 1.100 0 40 BDAB CCOC(=O)CC(C)(C)N1CCOCC1 70823443 ZGZGXZAMUARRRB-UHFFFAOYSA-N 215.293 1.050 0 40 BDAB Cn1nc2c(c1Br)CCC2 88240215 NZOHXUPPFVGHAW-UHFFFAOYSA-N 201.067 1.671 0 40 BDAB O=C(O)Cc1ccc2c(c1)NC(=O)CS2 82599878 IJIVYLBMSAGIAE-UHFFFAOYSA-N 223.253 1.358 0 40 BDAB Cc1cccc(C(=O)O)c1-n1cccn1 40449004 YXZWVSIXBFPESW-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB COC(=O)[C@@H]1CCN(Cc2cncnc2)C[C@@H]1C 225603274 FZEFCUJRIJPWIC-CMPLNLGQSA-N 249.314 1.108 0 40 BDAB Cc1c(CNCc2ccn(C(C)C)n2)cnn1C 229811787 FXCAEXLEEBULCE-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CNC(=O)CSCCc1ccccn1 225642964 GXVYEMGEQSQRIR-UHFFFAOYSA-N 210.302 1.103 0 40 BDAB C[C@H]1Nc2ncc(Br)cc2NC1=O 86161017 BTHACVPWDJRCGM-SCSAIBSYSA-N 242.076 1.597 0 40 BDAB O=C(NC1CC1)c1cn(-c2ccc(F)cc2)cn1 226751771 GTGBGLOOCDDFPE-UHFFFAOYSA-N 245.257 1.904 0 40 BDAB CC1CCC(n2cc(C(=O)O)nn2)CC1 84837120 PBYSKMHVNTXLSN-UHFFFAOYSA-N 209.249 1.728 0 40 BDAB CC(C)Cc1nnc(CSCC(=O)O)o1 223765978 VJRKWULRXUKLNB-UHFFFAOYSA-N 230.289 1.586 0 40 BDAB O[C@@H]1CCCC[C@H]1n1nnnc1-c1ccncc1 225464257 JHGOIWZHCNUTRP-GHMZBOCLSA-N 245.286 1.211 0 40 BDAB CC1CCN(C[C@@H](O)CNc2ccccn2)CC1 96456203 NXGWDFVLZOELLF-ZDUSSCGKSA-N 249.358 1.586 0 40 BDAB COC[C@@H](C)C(=O)Nc1ccc2[nH]nnc2c1 96473272 SMNZEMNRWKPDSP-SSDOTTSWSA-N 234.259 1.179 0 40 BDAB CS(=O)(=O)c1cc[nH]c1-c1cccc(N)c1 96531677 JKNUWYFTINLQMI-UHFFFAOYSA-N 236.296 1.667 0 40 BDAB CC(C)N1CC[C@H](SC2CCOCC2)C1=O 95975011 WROHVLCAHJNNRL-NSHDSACASA-N 243.372 1.908 0 40 BDAB Cc1cccc(N2CCC[C@@]3(CNCCO3)C2)c1 96226242 ZVEJKBLSHWSXCR-OAHLLOKOSA-N 246.354 1.954 0 40 BDAB CCOC(=O)C1=C(OCC)NC[C@H](C)C1 96511327 RAWJRWZVMLSKHJ-MRVPVSSYSA-N 213.277 1.427 0 40 BDAB C1CNC[C@]2(C1)C[C@@H](OCC1CC1)CO2 96223611 AQODFIDQIAZJLK-NEPJUHHUSA-N 211.305 1.324 0 40 BDAB CC[C@@](NC(=O)c1ccncc1)(C(N)=O)C(C)C 97237923 GXZSOLKCAGGXGZ-ZDUSSCGKSA-N 249.314 1.102 0 40 BDAB COC(=O)[C@@H](N)/C=C/c1ccc(F)cc1 91691803 CDDZXBIAPNPFLZ-QBBOHKLWSA-N 209.220 1.339 0 40 BDAB CCOC(=O)[C@@H](C1CCCC1)S(C)(=O)=O 96526857 NROGMFWIACQSFN-SECBINFHSA-N 234.317 1.153 0 40 BDAB CC(C)n1c(=O)c(O)nc2c(Cl)ncnc21 96511285 RWMDTDGAJATYHG-UHFFFAOYSA-N 240.650 1.126 0 40 BDAB CC(C)c1ccc(CN)c(N2CCC[C@@H](O)C2)n1 242498628 HKPDJRFKDDUFMO-GFCCVEGCSA-N 249.358 1.625 0 40 BDAB CCOCC(=O)N1CCC[C@@H]1c1ccncn1 257323014 WIJWJAMUKJFANI-LLVKDONJSA-N 235.287 1.177 0 40 BDAB CCCN1Cc2cc(N)ccc2CC1=O 256050730 GGTOMFIJIZSXPK-UHFFFAOYSA-N 204.273 1.564 0 40 BDAB CC(C)(C)C(=O)N1CCC[C@@H]1CC(=O)O 42144136 OSKWHMAOFIIQIJ-MRVPVSSYSA-N 213.277 1.498 0 40 BDAB COC(=O)[C@@H](N)Cc1ccc(F)c(Cl)c1 84035150 OFESLNILUFWJAE-VIFPVBQESA-N 231.654 1.522 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H](C(=O)O)C1 215631046 PCGLJGXKSGRHSC-HTQZYQBOSA-N 245.275 1.143 0 40 BDAB CCc1ccccc1NC(=O)CN(C)C(C)=O 36760736 COOYCRWEXZFCDI-UHFFFAOYSA-N 234.299 1.666 0 40 BDAB COC(=O)CN(C)[C@@H](C)c1ccc(F)cc1 40474018 BKCKCUSNNHNWOI-VIFPVBQESA-N 225.263 1.992 0 40 BDAB Nc1cc(Br)cc2c1NCC2 82533747 BAMHMJWQHZUPBJ-UHFFFAOYSA-N 213.078 1.999 0 40 BDAB in-vitro CCOC(=O)[C@@H](C(C)=O)C(=O)c1cccs1 100021925 GURISBRCVITOPA-VIFPVBQESA-N 240.280 1.699 0 40 BDAB Nc1cccc(N[C@H]2CCC[C@H](O)C2)c1 694577879 PZXUJQOYJONGAX-RYUDHWBXSA-N 206.289 1.984 0 40 BDAB COC1(CNCc2ccccn2)CCOCC1 95431273 LSNKHWKMBBBBCH-UHFFFAOYSA-N 236.315 1.367 0 40 BDAB CCCNc1nc(N)c(C(=O)OC)nc1Cl 2145416 ASNFBVBCMNSPTP-UHFFFAOYSA-N 244.682 1.321 0 40 BDAB CCCCC(=O)NC1(C(N)=O)CCCC1 34541902 KYQOPOVIDARNBM-UHFFFAOYSA-N 212.293 1.091 0 40 BDAB CC[C@@H](C)Nc1ccc(C(N)=O)cc1N 35330634 OWDZHFICQFDORE-SSDOTTSWSA-N 207.277 1.578 0 40 BDAB Cc1ncc2c(n1)-c1ccccc1O[C@@H]2O 5492552 FTKVCKDRRWZYFF-LBPRGKRZSA-N 214.224 1.835 0 40 BDAB COC(=O)c1cccnc1NC(=O)C(C)(C)C 12359533 CIZVZBIFPFMJBX-UHFFFAOYSA-N 236.271 1.853 0 40 BDAB CCOC(=O)C(F)(C(=O)OCC)C(C)C 168600506 PQNPMYYMJYUSBZ-UHFFFAOYSA-N 220.240 1.477 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1[C@H](N)C2 203801020 VOJMZLZBOIHIRI-IVZWLZJFSA-N 226.320 1.733 0 40 BDAB c1n[nH]cc1-c1cnc(C[C@H]2CCNC2)cn1 205691225 DRTLXNHHHAASCU-SECBINFHSA-N 229.287 1.019 0 40 BDAB Cc1cc(C)c2c(N[C@@H](C)CCO)n[nH]c2n1 205678559 SPEARTONPWWBGT-QMMMGPOBSA-N 234.303 1.758 0 40 BDAB NCC12C[C@@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 3647977 RLRLGCOWSAGSMP-LRSDLPTKSA-N 209.289 1.616 0 40 BDAB in-vitro CCCn1nccc1C(=O)N[C@@H](C)CC 28222578 LSFLWQGSJQTVPP-VIFPVBQESA-N 209.293 1.821 0 40 BDAB CC(C)(C)c1ccc(OC2CCNCC2)nn1 585651599 FPTXOPALOXWAOR-UHFFFAOYSA-N 235.331 1.905 0 40 BDAB O=C(c1cnc2ccnn2c1)c1ccccc1O 19873026 GGVOGQDBMRPFDO-UHFFFAOYSA-N 239.234 1.666 0 40 BDAB Cc1cc(C)c(CNC(=O)C(C)C)c(=O)[nH]1 10458164 SFZBYRHQEKGCKJ-UHFFFAOYSA-N 222.288 1.264 0 40 BDAB O=C(NCc1ccc[nH]1)c1cccnc1 41538278 PHFUDAIDGHFLFI-UHFFFAOYSA-N 201.229 1.340 0 40 BDAB NC(=O)NCc1ccc(-n2cccn2)cc1 32933417 JDBDVJTVPZZAPY-UHFFFAOYSA-N 216.244 1.041 0 40 BDAB CN1CCN(CC(=O)c2ccccc2F)CC1 22037316 UVDJBLSYIHUCDI-UHFFFAOYSA-N 236.290 1.256 0 40 BDAB CC(C)(O)[C@]1(O)C[C@H](c2ccccc2)ON1 506753 XYRDAIZUESUNRO-ZYHUDNBSSA-N 223.272 1.112 0 40 BDAB CC(=O)OCC(=O)Nc1ccc(Cl)cc1 114055 IIROWWOBLDAJSU-UHFFFAOYSA-N 227.647 1.842 0 40 BDAB C1Cc2nnc3c4c(nnc(c24)C1)CCC3 138435 RCRHNFLCSMGSSF-UHFFFAOYSA-N 212.256 1.397 0 40 BDAB Nc1nc2c(s1)[C@@H](c1cccnc1)CC(=O)N2 12374810 LPTNPHIYDVVECY-SSDOTTSWSA-N 246.295 1.594 0 40 BDAB CC[C@H](C(=O)O)n1cc(N)c(C(F)(F)F)n1 12399114 ITISNELBHGXFPF-RXMQYKEDSA-N 237.181 1.520 0 40 BDAB in-vitro CCOC(=O)CC(=O)Nc1ccc(C)cc1 3097831 GXTAUIKNWDHZLE-UHFFFAOYSA-N 221.256 1.887 0 40 BDAB O=C(NCc1ccco1)NC[C@H]1CCOC1 42309432 NTONWBJQQOLZAC-SECBINFHSA-N 224.260 1.115 0 40 BDAB O=C1CC[C@@H](OC(=O)c2ccccc2)CCN1 1728250 NKTUAMLDUVGTJQ-LLVKDONJSA-N 233.267 1.512 0 40 BDAB COc1cc2c(C)cc(=O)oc2cc1O 1868546 QCYBWCHUJBLPBM-UHFFFAOYSA-N 206.197 1.816 0 40 BDAB CCn1cc(C(=O)Nc2cnn(C)c2C)cn1 2794037 HSRAVZPJDBTEKP-UHFFFAOYSA-N 233.275 1.197 0 40 BDAB Cc1cnn(CC(=O)Nc2ccc(F)c(N)c2)c1 37676806 OKNQUTNIDUGALJ-UHFFFAOYSA-N 248.261 1.552 0 40 BDAB CC[C@H](CO)NC(=O)c1c(F)cccc1F 6224778 YYUWYFCUERHJMG-SSDOTTSWSA-N 229.226 1.466 0 40 BDAB CC(=O)Nc1nn2c(-c3ccco3)nnc2s1 6818043 NLKWAZXOSMTVGE-UHFFFAOYSA-N 249.255 1.404 0 40 BDAB NC(=O)c1c(-c2ccncc2)csc1N 1347282 HFXVMVQHZSNTRV-UHFFFAOYSA-N 219.269 1.491 0 40 BDAB O=C(CN1CCSCC1)Nc1ccccc1 47993611 NUAKWTLPBLJKHZ-UHFFFAOYSA-N 236.340 1.674 0 40 BDAB O=C(NCCn1cccc1)[C@H]1C[C@H]2CC[C@H]1O2 107149938 UUQSRMKEWORTHI-GRYCIOLGSA-N 234.299 1.172 0 40 BDAB FC(F)Sc1nnnn1-c1ccccc1 3261779 HVHDWAFBSSLDSE-UHFFFAOYSA-N 228.227 1.977 0 40 BDAB Cc1ccc(NC(=O)[C@@H](C)S(C)(=O)=O)cc1 58159336 WCGVSQDRUIPOGF-SECBINFHSA-N 241.312 1.367 0 40 BDAB C1C[C@H]2O[C@@H](COCC3CC3)CC[C@H]2N1 107488033 SXGIIDOXJNZQDE-IJLUTSLNSA-N 211.305 1.323 0 40 BDAB Cc1c(C(=O)O)c(=O)oc2ccc(O)cc12 36294205 NAKYXMFBKWCPCQ-UHFFFAOYSA-N 220.180 1.505 0 40 BDAB in-vitro Nc1cccc(C(=O)N2CCC[C@H](CO)C2)c1 36205580 CIFLJOJPDJTRBY-JTQLQIEISA-N 234.299 1.113 0 40 BDAB in-vitro Cc1ccsc1/C=C1/NC(=S)NC1=O 102988480 LFEJZQXLYKECJZ-GQCTYLIASA-N 224.310 1.402 0 40 BDAB CCn1cc(NCc2c(C)n[nH]c2C)cn1 36864859 SJLSRCKMPHVRMS-UHFFFAOYSA-N 219.292 1.855 0 40 BDAB CCOC(=O)Cn1ncc2ccc(N)cc21 11757179 ZYBYZSAATYCNMG-UHFFFAOYSA-N 219.244 1.182 0 40 BDAB in-vitro NCCn1cc(Cl)c(C(F)(F)F)n1 2537841 KBAPRKOZXLQVFR-UHFFFAOYSA-N 213.590 1.514 0 40 BDAB CC(C)N(CCNC(=O)[C@@H]1CCCO1)C(C)C 48301099 XDABFGFUJNIJLK-LBPRGKRZSA-N 242.363 1.400 0 40 BDAB CCOC(=O)c1sc(CN)nc1C 11887478 AQVCYUVTTLBJJD-UHFFFAOYSA-N 200.263 1.087 0 40 BDAB in-vitro c1coc(-c2noc(Cn3ccnc3)n2)c1 29967723 IMXUEJBXQBFWMF-UHFFFAOYSA-N 216.200 1.574 0 40 BDAB Cc1cc(CN2CCC[C@]3(CCN(C)C3)C2)no1 63527670 HMUPFAMIYPGAEQ-CQSZACIVSA-N 249.358 1.901 0 40 BDAB COC(=O)CNC(=O)c1ccc2ccccc2n1 12920042 FWWHIKKZDJYHNA-UHFFFAOYSA-N 244.250 1.138 0 40 BDAB C[C@H]1C[C@@H](N[C@@H]2CCS(=O)(=O)C2)CC[C@H]1C 82835793 BAKPVAVNBBJVPQ-NOOOWODRSA-N 245.388 1.588 0 40 BDAB CC(C)C(=O)NCCc1ccc(C(=O)O)cc1 13442417 ALLZYLRFAPLVNJ-UHFFFAOYSA-N 235.283 1.700 0 40 BDAB C[C@H](CCCO)NC(=O)OC(C)(C)C 39093221 NRRUAIDJASETCY-MRVPVSSYSA-N 203.282 1.672 0 40 BDAB in-vitro COc1cc(OC)c(F)c(C(=O)O)c1 39090735 RJXGLFJDVUJJGM-UHFFFAOYSA-N 200.165 1.541 0 40 BDAB Cc1nonc1CNCc1ccccc1 4298802 QAGGEACLWQVYRW-UHFFFAOYSA-N 203.245 1.668 0 40 BDAB COC(=O)[C@@H]1CCCN1CCc1ccccc1 4343304 NTUORBPSIHMIFV-ZDUSSCGKSA-N 233.311 1.867 0 40 BDAB COC[C@H](C)NC(=O)Nc1cccnc1OC 65412780 FBDVQSRJOHGYOZ-QMMMGPOBSA-N 239.275 1.247 0 40 BDAB c1ccc2c(c1)CCN(Cn1cnnc1)C2 71920505 RLRXKZPFBFIQTH-UHFFFAOYSA-N 214.272 1.294 0 40 BDAB COc1ccc(OC)c([C@H](C)NCCO)c1 4476039 WBFCXRMFLRGWSD-VIFPVBQESA-N 225.288 1.347 0 40 BDAB Cc1ccccc1NC(=O)CCn1cncn1 14104434 GPJXBKMRUXRBIW-UHFFFAOYSA-N 230.271 1.615 0 40 BDAB OCCNCc1c(F)cccc1Cl 6480229 JLAUTCHMRCYDDQ-UHFFFAOYSA-N 203.644 1.561 0 40 BDAB COc1ccc(C[C@H](OC)C(=O)O)cc1 14455517 OGJKUGGZOYNPSS-JTQLQIEISA-N 210.229 1.337 0 40 BDAB endogenous,in-man O=C(O)CN1C(=O)CCCc2ccccc21 6750937 SSZGBLVNQOUFFH-UHFFFAOYSA-N 219.240 1.441 0 40 BDAB in-vitro CCNC(=O)CCN[C@@H](C)c1ccccc1 19736954 GYEOLMNODGTXRH-NSHDSACASA-N 220.316 1.863 0 40 BDAB Nn1c(S)nc2ccc(Cl)cc2c1=O 67172612 LUHNGUZTQRWRRL-UHFFFAOYSA-N 227.676 1.052 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCNC1 19840614 HOLFKYFPAJFTQK-NXEZZACHSA-N 228.336 1.899 0 40 BDAB in-vitro Cc1ccc(C(=O)N2C[C@@H](C)N[C@H](C)C2)c(C)n1 70076447 LNEQAIBFAXYPOL-GHMZBOCLSA-N 247.342 1.521 0 40 BDAB C[C@@H]1Cc2ccccc2[C@@H]1NS(C)(=O)=O 69703470 CMRRLEGAQXUGMF-LDYMZIIASA-N 225.313 1.469 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1cc(C)cc(C)n1 97142908 XRBPZRXKIZMWOX-JTQLQIEISA-N 237.303 1.591 0 40 BDAB CCCCCS(=O)(=O)N(C)C1CCC1 97115506 JPNNYNBJDWNSIZ-UHFFFAOYSA-N 219.350 1.991 0 40 BDAB OCc1cnnn1-c1cccc(Cl)c1 62263854 VBBDCSSHMAMLGZ-UHFFFAOYSA-N 209.636 1.413 0 40 BDAB C[C@H]1C[C@H](c2cccc(F)c2)N(CC(N)=O)C1 75843347 HXBIWYGEQCCBAI-JOYOIKCWSA-N 236.290 1.694 0 40 BDAB Cc1cccc(C[C@H]2CCNC[C@H]2O)c1 75130930 FFAHRXOHOJHGQR-CHWSQXEVSA-N 205.301 1.508 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccccc1C 67173360 DXKKIJWBEMULEW-VXGBXAGGSA-N 219.284 1.471 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@H]1N 218538695 NKBPKNOHJPXKNO-AXFHLTTASA-N 243.303 1.054 0 40 BDAB Cc1cccc(CN(CCN)C2CC2)c1 32010389 FMFWHPXOZSFOSV-UHFFFAOYSA-N 204.317 1.918 0 40 BDAB CNS(=O)(=O)c1ccc(C)c(F)c1 32401690 JNPMJKULQJCCNC-UHFFFAOYSA-N 203.238 1.042 0 40 BDAB Cc1cccc(C(=O)N(C)C2CCN(C)CC2)n1 32909097 LEMIQZBNZKTKEE-UHFFFAOYSA-N 247.342 1.556 0 40 BDAB COc1cc(CN)ccc1OCC(F)F 37996348 ZTJLXUVUKFXZRA-UHFFFAOYSA-N 217.215 1.798 0 40 BDAB OCCc1cn(-c2ccc(F)c(F)c2)nn1 52221325 AYSNQONEHWHSTI-UHFFFAOYSA-N 225.198 1.080 0 40 BDAB Cc1c(NC(=O)CC2CCNCC2)cnn1C 72343356 IZCZLILRSLECOP-UHFFFAOYSA-N 236.319 1.057 0 40 BDAB O=c1nc(-c2ccc3ncccc3c2)cc[nH]1 72207322 OUKCUGOKCCCPEV-UHFFFAOYSA-N 223.235 1.985 0 40 BDAB CC(C)N(CC(=O)O)[C@H](C)c1nccs1 79421936 BJEHSCMZCJKLOZ-MRVPVSSYSA-N 228.317 1.999 0 40 BDAB CCCNC(=O)NCCCN1CCC[C@H](C)C1 78429227 CPDMOTOLGCJSQC-LBPRGKRZSA-N 241.379 1.818 0 40 BDAB CNC(=O)COc1ccc(Cl)c(N)c1 85389631 VFJIKUUMQKCUCK-UHFFFAOYSA-N 214.652 1.047 0 40 BDAB Cc1nnc2sc(NC(=O)C(C)(C)C)nn12 41108729 OLONTVYBPFSWTR-UHFFFAOYSA-N 239.304 1.479 0 40 BDAB Cn1cc([C@@H](N)CC(=O)O)c2ccccc21 44197471 LDKQBZXOEFYQAE-JTQLQIEISA-N 218.256 1.653 0 40 BDAB O=C([C@@H]1CCCCS1)N1CC2(CCOC2)C1 335986609 FWSPPQLYRWQDKO-JTQLQIEISA-N 241.356 1.521 0 40 BDAB COC(=O)[C@H](CCF)NC(=O)OC(C)(C)C 199819999 RQZWSZHMGASCML-ZETCQYMHSA-N 235.255 1.412 0 40 BDAB Nc1nc(Br)[nH]c1Br 95215839 DZSJGLQPWGRHJN-UHFFFAOYSA-N 240.886 1.517 0 40 BDAB CCCC[C@H](C(=O)OC(C)(C)C)[C@H](N)C(=O)O 91365412 MHFVLQPXHMOQNR-IUCAKERBSA-N 245.319 1.546 0 40 BDAB Cc1n[nH]c([C@H](N)c2ccc(Cl)cc2)n1 95533926 FVCBOYUCIYRIPQ-SECBINFHSA-N 222.679 1.815 0 40 BDAB CCC(=O)N1CCC[C@H]1c1cccc(C(N)=O)n1 257225203 FFHDBHOOTWFUNX-NSHDSACASA-N 247.298 1.254 0 40 BDAB CC(C)n1nc(N)cc1C(=O)N1CCCC1 258026137 CKDQRGNTRFYUNT-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB CN(CCCCCF)[C@H]1CCCCNC1=O 252503342 VBPCPKUEFNPCOQ-NSHDSACASA-N 230.327 1.727 0 40 BDAB O=C1NC(=O)/C(=C/Nc2ccccc2O)S1 618255381 ZTJFNHQCLFZNTR-YVMONPNESA-N 236.252 1.629 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCc1cn2c(n1)CCCC2 69370911 SJCRIYXCMRYXRX-JQWIXIFHSA-N 247.342 1.534 0 40 BDAB Cc1nocc1NC(=O)N1CC(C)(F)C1 888731003 XTQXNODNYMUMNZ-UHFFFAOYSA-N 213.212 1.559 0 40 BDAB Cc1coc(CN2CC[C@@](C)(C(N)=O)C2)c1 894633816 CFAGMZUVNJWJOU-GFCCVEGCSA-N 222.288 1.285 0 40 BDAB COC[C@H](C)NC(=O)c1cn2ccccc2n1 44893744 AMMMHUVFYOQVIU-VIFPVBQESA-N 233.271 1.099 0 40 BDAB COC(=O)Cc1cccc(Br)c1O 144073822 YWRPKEXTVGBFOB-UHFFFAOYSA-N 245.072 1.870 0 40 BDAB O=C(c1ccc2c(c1)OCCO2)N1CCCC1 5171726 NMASGXXRCJUCSU-UHFFFAOYSA-N 233.267 1.694 0 40 BDAB CC(=O)Nc1cccc(NC(N)=S)c1 12522384 BNJLVVVDIFJJSG-UHFFFAOYSA-N 209.274 1.301 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1c1cccs1 15836236 XHUOGZIQSSYNRS-MRVPVSSYSA-N 231.342 1.845 0 40 BDAB C=C1C(=O)O[C@@H]2[C@H](CCCCCC)OC(=O)[C@@H]12 14714528 AENZSPQGLJVLND-GARJFASQSA-N 238.283 1.980 0 40 BDAB O=C(Nc1cn[nH]c1)[C@H]1COc2ccccc2O1 35237651 ISISNDXLRPXYII-LLVKDONJSA-N 245.238 1.188 0 40 BDAB COC(=O)c1cnc(NC(=O)[C@H]2C[C@@H]2C)s1 13006620 HNZOHTZEQGXWSV-WDSKDSINSA-N 240.284 1.524 0 40 BDAB COC(=O)[C@H](C(C)C)N1CCC(C)CC1 22123338 DZFTVPOHLWWIRN-NSHDSACASA-N 213.321 1.916 0 40 BDAB CN(C)CCCN1C[C@@H]2CC=CC[C@H]2C1 1682885 KSKOQEQIRRUHFO-STQMWFEESA-N 208.349 1.836 0 40 BDAB O=C1CC[C@H](C(=O)NC2CCCCCC2)N1 58112644 ZAZMMMPXQLPBIX-SNVBAGLBSA-N 224.304 1.104 0 40 BDAB C[C@@H](CCC(=O)O)NC(=O)c1cccnc1 69837477 KHWNAWNEGYXBJG-QMMMGPOBSA-N 222.244 1.065 0 40 BDAB Cc1cc(O[C@H]2CCN(C)C2)nc(C2CC2)n1 585650890 HFZIJCCLPOGXDV-NSHDSACASA-N 233.315 1.745 0 40 BDAB CC(=O)NCCCNC(=O)c1ccc(Cl)o1 31243738 UPFABMXPOUNEGU-UHFFFAOYSA-N 244.678 1.189 0 40 BDAB Cc1nnc(SCc2ccccc2)n1N 305871 DKIWOMYRUZFBCU-UHFFFAOYSA-N 220.301 1.593 0 40 BDAB O=C(O)C[C@@H](O)c1ccc(Cl)cc1 41210424 NRRQHJBZRHOVAO-MRVPVSSYSA-N 200.621 1.848 0 40 BDAB in-vitro Cc1cc(C(=O)N(C)Cc2ccco2)no1 41296141 ZGTWPKLWPFLXRR-UHFFFAOYSA-N 220.228 1.848 0 40 BDAB C=C1C(=O)O[C@@H](CCCCC)[C@H]1C(=O)O 1620006 YZCRACGZKLIGLZ-IUCAKERBSA-N 212.245 1.749 0 40 BDAB biogenic CC(C)C[C@@H](NC(=O)C1CCOCC1)C(=O)O 20249547 OMNNBTJGOJMTCA-SNVBAGLBSA-N 243.303 1.029 0 40 BDAB Cc1ccc(-n2cc(CO)nn2)c(F)c1 52221350 XTGJWUPQGZPMRW-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB O=C(O)C[C@@H]1CCCN1C(=O)c1cccs1 42144211 KYXOPLOAEPVDJW-QMMMGPOBSA-N 239.296 1.827 0 40 BDAB O=C1c2cccnc2C(=O)N1c1cccnc1 531379 PBHMTUXXVHUIDU-UHFFFAOYSA-N 225.207 1.277 0 40 BDAB Cn1cc(C2NC(=O)NC(=O)N2)c2ccccc21 507410 WVZUOFZTLIDQSG-UHFFFAOYSA-N 244.254 1.199 0 40 BDAB COc1c2c(cc3c1OCO3)CC[N+](C)=C2 1216 KGZAOSLMBZSSTE-UHFFFAOYSA-N 220.248 1.041 0 40 BDAB in-man CCn1cccc1-c1cc(C(=O)O)no1 1857794096 MCGMXZUKAZYLQS-UHFFFAOYSA-N 206.201 1.861 0 40 BDAB CCc1nnc2c(N(C)C)nc3ccccc3n12 477387 KXJJKKIOVZHZQY-UHFFFAOYSA-N 241.298 1.906 0 40 BDAB CCC(=O)NCCCOCC1CCOCC1 97596496 UZAAOCBHLWUFRK-UHFFFAOYSA-N 229.320 1.346 0 40 BDAB COc1ccc([C@@H](O)CO)c2ccccc12 1628179 KZVOPCBXRXBGDU-LBPRGKRZSA-N 218.252 1.874 0 40 BDAB C[C@H](SCC(=O)NCc1ccco1)[C@@H](C)O 79069016 MVPRSGFZXTUAJH-BDAKNGLRSA-N 243.328 1.398 0 40 BDAB CC[C@H](C)[C@]1(CC)C(=O)NC(=O)N(C)C1=O 1997537 YYDYCOYEAOTLGT-WRWORJQWSA-N 226.276 1.137 0 40 BDAB O=C(O)c1cc2cccc(Cl)c2[nH]c1=O 4945629 WWBKUNAAULHLNW-UHFFFAOYSA-N 223.615 1.880 0 40 BDAB NC[C@H](CO)Cc1ccccc1C(F)(F)F 19390533 LKLSRQNEJKQAJZ-MRVPVSSYSA-N 233.233 1.815 0 40 BDAB in-vitro Cc1nc(C)c(Cc2ccccc2O)c(=O)[nH]1 8649722 TYJFLFFGSBLJRR-UHFFFAOYSA-N 230.267 1.683 0 40 BDAB CNC(=O)C(=O)Nc1ccc(Cl)cc1F 8737430 HEBSZTRFZFMPRP-UHFFFAOYSA-N 230.626 1.164 0 40 BDAB Oc1c2c(nn1-c1nc3ccccc3[nH]1)CCC2 101983955 ZGOPVENIJHDZDQ-UHFFFAOYSA-N 240.266 1.943 0 40 BDAB Cc1ccc(C(=O)Nc2nncs2)o1 1516930 PPYICORZMQFVJT-UHFFFAOYSA-N 209.230 1.692 0 40 BDAB COc1cc(Br)c(CN)cc1OC 35222865 PYYWZHDHAJXUBG-UHFFFAOYSA-N 246.104 1.925 0 40 BDAB in-vitro CC(C)(C)NC(=O)[C@@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184056 ZUTBOPDEEOWDHE-OEZYJKACSA-N 237.299 1.099 0 40 BDAB COCCn1c(=S)[nH]c2c(c1=O)SCC2 26420952 RMQGYNGQOHEZAF-UHFFFAOYSA-N 244.341 1.200 0 40 BDAB CN(C(=O)c1cccc(C(=O)O)c1)C1CC1 35347759 UEKKEIMHJYFNBW-UHFFFAOYSA-N 219.240 1.619 0 40 BDAB COc1ccc(N)cc1NC(=O)C(F)(F)F 57523034 YAYGICMZJYHYMK-UHFFFAOYSA-N 234.177 1.778 0 40 BDAB Cc1cc(C(=O)N2CCCNCC2)ccc1F 57527120 HPZXVNGFNLLROT-UHFFFAOYSA-N 236.290 1.570 0 40 BDAB Cc1cc(Cl)cc2c(=O)oc(=O)[nH]c12 35784737 MBQXAIQVDKETLJ-UHFFFAOYSA-N 211.604 1.443 0 40 BDAB Cc1cc(CNCc2ccnn2C)no1 44692784 SQOXRFLOZBMJLZ-UHFFFAOYSA-N 206.249 1.006 0 40 BDAB O=C(NC1CCCCC1)N(CCO)C1CC1 36130776 PFGQEJCAPAJEBH-UHFFFAOYSA-N 226.320 1.485 0 40 BDAB COC[C@H](C)NC(=O)c1ccccc1OC 68968497 VCRPXOMEFKOOCI-VIFPVBQESA-N 223.272 1.460 0 40 BDAB CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)O 11889904 QCSHUNOZULVRRJ-ZDUSSCGKSA-N 249.310 1.845 0 40 BDAB CNC(=O)[C@@]12CC[C@@](C)([C@H](O)C1)C2(C)C 106822392 KSGVQLKDDNFWSH-JFUSQASVSA-N 211.305 1.310 0 40 BDAB CC(C)[C@H](NC(=O)c1cccc(F)c1)C(=O)O 11889834 WGALSUVQPQPQQN-JTQLQIEISA-N 239.246 1.665 0 40 BDAB O=C(O)CSC(=S)NC1CCCC1 2799018 HUAHQWFELFDWAO-UHFFFAOYSA-N 219.331 1.621 0 40 BDAB Cc1ccsc1C(=O)N1CCC[C@@H]1C(=O)O 19517298 COCCYWSZNGLURT-MRVPVSSYSA-N 239.296 1.746 0 40 BDAB O=C(Cc1nnn[nH]1)Nc1ccccc1Cl 95237743 VINJZVDQODMHKO-UHFFFAOYSA-N 237.650 1.034 0 40 BDAB COc1cc2cc(C(=O)O)c(N)nc2cc1OC 6658082 CQOPYUTWLYDQAL-UHFFFAOYSA-N 248.238 1.532 0 40 BDAB C[C@@H](NC(=O)c1cc(N)nn1C)c1ccccc1 408716395 MNZYYQPFDINODS-SECBINFHSA-N 244.298 1.493 0 40 BDAB O=C(c1n[nH]c2ccccc12)N1CCCO1 97370235 TUFRQQQIIOQHAL-UHFFFAOYSA-N 217.228 1.340 0 40 BDAB CCC1=NO[C@H](c2noc(-c3cncnc3)n2)C1 97377681 PEQWONJLQFWDAC-VIFPVBQESA-N 245.242 1.754 0 40 BDAB Cc1cc(O)cc(=O)n1CCCn1ccnc1 15937677 UZMSSHDYOATFFG-UHFFFAOYSA-N 233.271 1.149 0 40 BDAB O=C(NC1CCN(C2CC2)CC1)c1cc[nH]c1 68256244 ZVFNIELSNLAZSD-UHFFFAOYSA-N 233.315 1.371 0 40 BDAB C[C@H](NC[C@@]1(O)CCOC1)c1ccccc1F 90849591 LLKLBGRSHBVWNT-GWCFXTLKSA-N 239.290 1.628 0 40 BDAB CCOC(=O)CS[C@H](C)C(=O)NCC(C)C 68934635 UTSFFWBCRAAGRF-SECBINFHSA-N 247.360 1.443 0 40 BDAB CCCn1nnnc1COc1cc(C)c(C)nn1 71883952 NNTXTPFQXZULTH-UHFFFAOYSA-N 248.290 1.069 0 40 BDAB Cc1cc(NC(=O)NCCNC(C)(C)C)on1 71916270 NMZZJNDXTMJGOV-UHFFFAOYSA-N 240.307 1.493 0 40 BDAB OC[C@@H]1COc2cc(Br)ccc2O1 17289483 GJEZMJKQOBAYTM-SSDOTTSWSA-N 245.072 1.581 0 40 BDAB COC[C@H](O)CNc1nc2ccccc2s1 70590148 JBGFPNIHDBDYDB-MRVPVSSYSA-N 238.312 1.716 0 40 BDAB C[C@@H]1CCCN(c2cncc(-n3cccn3)n2)C1 84697591 KFCBBKLZCPABPA-LLVKDONJSA-N 243.314 1.899 0 40 BDAB CC(=O)Nc1ccc(N[C@H]2CCOC2)cc1 70962486 RDGFIXDJCNCDHY-LBPRGKRZSA-N 220.272 1.846 0 40 BDAB Cc1cccc(OC[C@H](O)CN(C)C)c1C 26802569 JCQGSSBEBGNYEX-GFCCVEGCSA-N 223.316 1.605 0 40 BDAB Cc1cc(NCc2ccn(C)n2)nn1C 20350819 PIFTZDXRCUEFRF-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCn1nc(C(=O)NCc2ccccc2)cc1N 408717267 XTRJAIBYXMVWMI-UHFFFAOYSA-N 244.298 1.415 0 40 BDAB C[C@@H]1C=CC[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]21 408673966 WQHMAWVQKKOQCU-RHYQMDGZSA-N 249.310 1.363 0 40 BDAB Cc1ccnc(NC(=O)CCn2cccn2)c1 32498206 GJDBNTAJEKDMAX-UHFFFAOYSA-N 230.271 1.615 0 40 BDAB COc1cccc(CCNCc2ccn(C)n2)c1 218113127 MYFBALJBWMHQHO-UHFFFAOYSA-N 245.326 1.761 0 40 BDAB CCCC[C@@H]1C[C@@H](O)CN1CCOC 217881581 BXTVTPFYUDYCPX-GHMZBOCLSA-N 201.310 1.258 0 40 BDAB COC(=O)[C@@H]1Cc2ccc(OC)cc2O1 39186131 BNUNWMBCLXKDEY-JTQLQIEISA-N 208.213 1.172 0 40 BDAB c1cc(-c2nccn2C[C@@H]2CCOC2)ccn1 77553756 XRCRBFOMPQGSNA-NSHDSACASA-N 229.283 1.982 0 40 BDAB CC(C)CC(=O)Nc1cnc(N(C)C)nc1 125035340 QRPVLACWRCYUSD-UHFFFAOYSA-N 222.292 1.527 0 40 BDAB COC[C@@H](OC)c1ccc(C(=O)CN)cc1 72220055 LYAPBLPVAUZQTB-GFCCVEGCSA-N 223.272 1.162 0 40 BDAB O=C(O)[C@@H]1CC[C@H](c2ccccc2)NC1 75606279 UJTBCSSYKUVVKH-GHMZBOCLSA-N 205.257 1.812 0 40 BDAB CCOC(=O)COc1ccc(F)c(F)c1 36961422 KXDDYRQUELHGFC-UHFFFAOYSA-N 216.183 1.907 0 40 BDAB CC(C)Oc1ccc(/C=C\C(N)=O)cc1 44259122 GSCQZDMBALJLMF-YVMONPNESA-N 205.257 1.972 0 40 BDAB O=c1[nH]nc2nc(Nc3ccccc3)ccn12 44845857 NVKCOEQZNUTSJI-UHFFFAOYSA-N 227.227 1.161 0 40 BDAB Cc1n[nH]c2ccnc(N3CCOCC3)c12 89220138 JERUZLPFVBXVJO-UHFFFAOYSA-N 218.260 1.103 0 40 BDAB CCOC(=O)[C@@H](C)[C@@H](C)Nc1ncc(F)cn1 225514874 PIDAIKCBBLGDIJ-JGVFFNPUSA-N 241.266 1.615 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1cnc(C2CC2)nc1 89922009 SMMCTVBZFTUCPY-XCBNKYQSSA-N 217.272 1.949 0 40 BDAB c1ncn(CCCOc2ccc3c(c2)OCO3)n1 69705060 PRFMWYZLFRTMGU-UHFFFAOYSA-N 247.254 1.476 0 40 BDAB O=C(Nc1cc(F)cc(F)c1)c1cn[nH]n1 88353775 YKQPTVYWDBUHJB-UHFFFAOYSA-N 224.170 1.335 0 40 BDAB Clc1ccc(O[C@H]2CCCNC2)nn1 40434751 AFAQCDVDGPIHIZ-ZETCQYMHSA-N 213.668 1.261 0 40 BDAB CCOc1ccccc1C[C@H](OC)C(=O)O 225105721 KPNCBQAGFJTGBA-NSHDSACASA-N 224.256 1.727 0 40 BDAB O=C(O)c1oc(C(=O)O)c(Cl)c1Cl 85395577 PPPVVCNTNQQTSI-UHFFFAOYSA-N 224.983 1.983 0 40 BDAB O=C(O)c1[nH]nc(OC(F)F)c1Cl 96509290 GNCJKFJAFRVMHU-UHFFFAOYSA-N 212.539 1.363 0 40 BDAB CCn1ccn(-c2cccc(C(=O)O)c2)c1=O 96516011 GEJOXLMPGCLSRI-UHFFFAOYSA-N 232.239 1.357 0 40 BDAB CS(=O)(=O)N1C[C@H]2CCCC[C@H]2C1 98018871 DSGLWFMCYOYMNP-DTORHVGOSA-N 203.307 1.068 0 40 BDAB CC(C)CNc1nsnc1C(=O)O 257197907 MXVPTYIDFMGGDC-UHFFFAOYSA-N 201.251 1.304 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)c1ccoc1 48431689 BIFMOJGMUOUGCX-SNVBAGLBSA-N 223.272 1.778 0 40 BDAB c1cn2nc(OCC3CCNCC3)ccc2n1 1888842610 YLUVUWBAKXDTEU-UHFFFAOYSA-N 232.287 1.108 0 40 BDAB CNC(=O)c1ccc(N2CCCCC2=O)cc1 58322815 ZTXFRRSUMQUOBQ-UHFFFAOYSA-N 232.283 1.563 0 40 BDAB O=C(NC[C@@](O)(c1ccco1)C1CC1)C1CCC1 75154845 GODBIRVVRGELQK-AWEZNQCLSA-N 249.310 1.794 0 40 BDAB O=C(c1cccnc1O)N1C[C@@H]2CCC[C@H]2C1 98019128 XMQCDURQYLGPBB-UWVGGRQHSA-N 232.283 1.659 0 40 BDAB O=C(NCC[C@H]1CCCO1)c1ccccn1 58265026 NEQQMNOUNKNGKD-SNVBAGLBSA-N 220.272 1.381 0 40 BDAB CC(C)N(CCO)[C@H](C)c1nc(C2CC2)no1 89869588 PLJHLSMZAOQGQR-SECBINFHSA-N 239.319 1.711 0 40 BDAB CCc1nc2[nH]c(C(C)C)cc(=O)n2n1 101368886 VAUWSEZUJOUSCL-UHFFFAOYSA-N 206.249 1.103 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](CN)C1 210402697 IYUNZGFZFQUWDU-NXEZZACHSA-N 228.336 1.886 0 40 BDAB CC(=O)Nc1ccc2c(c1)CCCN2C(C)=O 5373669 LEFLNJHZOQTGOZ-UHFFFAOYSA-N 232.283 1.944 0 40 BDAB CCNc1nc(NCC)nc(NC(=N)S)n1 13544382 NRYGQAUNIDJHCU-UHFFFAOYSA-N 241.324 1.012 0 40 BDAB CN1CCCN(Cc2cccc(CN)c2)CC1 19364639 MSLZRDIUXASDJH-UHFFFAOYSA-N 233.359 1.283 0 40 BDAB C/C(=C/Cn1ccccc1=O)CCC(=O)O 1702088 WCVFUOBXTPIIQR-YFHOEESVSA-N 221.256 1.659 0 40 BDAB Oc1ccc(OCCN2CCOCC2)cc1 36379430 OPTBHHYVWSLXPS-UHFFFAOYSA-N 223.272 1.103 0 40 BDAB in-vitro CCNC(=O)c1cc(OC)c(C)c(OC)c1 23028430 MBWONJDDYDJOHQ-UHFFFAOYSA-N 223.272 1.762 0 40 BDAB CCCCOC(=O)CNC(=O)OC(C)(C)C 1613190 JKNXKRPXGOHMKY-UHFFFAOYSA-N 231.292 1.854 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)OC 2410472 RSIHEHZNRCCDGN-UWVGGRQHSA-N 244.335 1.672 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccn2)C[C@@H](C)O1 13017835 XSFZZAGQIMTITB-NXEZZACHSA-N 220.272 1.331 0 40 BDAB CC(=O)Oc1ccc(/C=C\C(=O)O)cc1 4792293 BYHBHNKBISXCEP-DAXSKMNVSA-N 206.197 1.710 0 40 BDAB biogenic CCN(CC)c1nc(OC)c(C=O)s1 21948230 MWGBKERXCKADEK-UHFFFAOYSA-N 214.290 1.810 0 40 BDAB O=C(N[C@@H]1CCCCNC1=O)[C@H]1CC=CCC1 40521276 BBOAYPOSYANSFY-WDEREUQCSA-N 236.315 1.128 0 40 BDAB OC1(CNC[C@H]2C[C@H]3C=C[C@H]2C3)CCOCC1 101542885 DVMBSZXAHOKKOX-RWMBFGLXSA-N 237.343 1.330 0 40 BDAB COC(=O)[C@@H](C)N1CCC(N2CCCC2)CC1 51952580 NKGPFPCZUQEXIM-LLVKDONJSA-N 240.347 1.108 0 40 BDAB O[C@H](COc1ccccc1)CN1CCCC1 338041 XEDQVFQFJYJTOY-LBPRGKRZSA-N 221.300 1.522 0 40 BDAB COc1ccc(-n2ccnc(OC)c2=O)c(C)c1 21657754 AQNKOIGGQDJBLF-UHFFFAOYSA-N 246.266 1.558 0 40 BDAB Cc1ccc(CNC(=O)N[C@@H](C)C(=O)O)cc1 541160 JDXHRINSZJOVSA-VIFPVBQESA-N 236.271 1.267 0 40 BDAB CC1CCC(N(C)C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1 37652812 POHRDPIGWKKYDL-LXKPXOPUSA-N 239.315 1.744 0 40 BDAB C[C@@H](CCc1ccco1)NC(=O)[C@H]1CCCO1 47741552 XCKKPLXKETUQQH-CMPLNLGQSA-N 237.299 1.896 0 40 BDAB CCCN(CCC)C(=O)[C@H]1CCCCN1 19412717 KXNMHTGCARMCPJ-LLVKDONJSA-N 212.337 1.777 0 40 BDAB O=S(=O)(CCO)Cc1ccc2c(c1)CCC2 84459209 LFTVOXAPQDNCBR-UHFFFAOYSA-N 240.324 1.082 0 40 BDAB O=c1nc(Oc2ccccc2)nc2ccccn12 1565094 KYKWALBYAICPEY-UHFFFAOYSA-N 239.234 1.882 0 40 BDAB Cc1cc(C)cc(NC(=O)CSCCO)c1 4602566 LGIPNHSXFMXQKP-UHFFFAOYSA-N 239.340 1.967 0 40 BDAB CC(C)N(C(=O)CNC[C@@H]1CCCO1)C(C)C 4969146 OLVYDAARIPRNND-LBPRGKRZSA-N 242.363 1.400 0 40 BDAB CC(C)=CCSc1nc(=O)c(C)n[nH]1 7348475 FOWOPRPCLANHKT-UHFFFAOYSA-N 211.290 1.532 0 40 BDAB Fc1ccc(-c2ccnc3ncnn23)cc1 1389321 FUXDPAMTWYNPBK-UHFFFAOYSA-N 214.203 1.930 0 40 BDAB O[C@H]1C[C@H]2CC[C@@H](N2)[C@@H]1c1ccccc1 104228605 WQPYOHFLZYRPPI-NDBYEHHHSA-N 203.285 1.655 0 40 BDAB CCc1ccc(CNCCCNC)cc1 8337972 GPGBSAJDFSKFBJ-UHFFFAOYSA-N 206.333 1.948 0 40 BDAB CCO[C@@H]1CCN(c2nc(N)cs2)C1 103695299 VIGNPLKGOJEYMB-SSDOTTSWSA-N 213.306 1.341 0 40 BDAB COc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1OC 20392371 XABOWSSKARQWCY-IUCAKERBSA-N 222.240 1.892 0 40 BDAB O=C(Nc1ccccc1O)c1cc[nH]n1 48029689 SWIOULJTZZNKRS-UHFFFAOYSA-N 203.201 1.368 0 40 BDAB CN(CCN)[C@@H]1CCCN(Cc2ccccc2)C1 54417037 MZQKEWUMXPKZHI-OAHLLOKOSA-N 247.386 1.542 0 40 BDAB CC(=O)O[C@@H]1C=C[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C31OCCO1 101049412 GXDDVBOKXXNEHU-JZRPKSSGSA-N 248.278 1.279 0 40 BDAB CN(C)Cc1cccc(NC(N)=S)c1 59672792 QJSRVVDCAYXCBA-UHFFFAOYSA-N 209.318 1.404 0 40 BDAB O=CNc1ccc(Br)cc1C(=O)O 50200951 KLDCQRVJEODECR-UHFFFAOYSA-N 244.044 1.716 0 40 BDAB CS(=O)(=O)Oc1ccccc1Cl 28051530 FGJIIDKAOVAZDK-UHFFFAOYSA-N 206.650 1.678 0 40 BDAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)O 58441623 IBGIRZCWEQWELJ-WDEREUQCSA-N 221.300 1.505 0 40 BDAB Cc1cc(C)n(CCCNC(=O)C2CC2)n1 28573260 CWDLIFHPHHWXSH-UHFFFAOYSA-N 221.304 1.416 0 40 BDAB C[C@H](CO)N(C)C(=O)c1cccc2cc[nH]c12 95979642 KDXCMTQMDGMFAJ-SECBINFHSA-N 232.283 1.621 0 40 BDAB Cc1ccc(CN(C)C(=O)[C@@H](N)C(C)C)cc1 20264570 ZHWPYDYXGGNALB-ZDUSSCGKSA-N 234.343 1.937 0 40 BDAB CCCC(=O)Nc1cccc(N2CCNC2=O)c1 47040483 NRFAMDZDYMVQQG-UHFFFAOYSA-N 247.298 1.955 0 40 BDAB CCOCCn1cc(-n2cccc2)cn1 96007433 KOPGADUBUIFALL-UHFFFAOYSA-N 205.261 1.710 0 40 BDAB O=C(Nc1nc(C2CC2)cs1)[C@H]1CCOC1 49341579 BPTCDSNXZYNUTQ-QMMMGPOBSA-N 238.312 1.996 0 40 BDAB CCc1ccccc1O[C@H]1CN[C@H](C(=O)OC)C1 19735829 ARWYEBXUXZPWTD-NEPJUHHUSA-N 249.310 1.531 0 40 BDAB Cn1ncc2c(N3CCCCC3)ncnc21 14202906 HCEWYJQQFCFVRB-UHFFFAOYSA-N 217.276 1.354 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2cccc(C)c2)CN1 14632553 OPAQLLWYAKCUFH-RYUDHWBXSA-N 235.283 1.277 0 40 BDAB CC(C)(C)S[C@H]1C=CS(=O)(=O)C1 4792613 ZXGPNGGEESIOCN-ZETCQYMHSA-N 206.332 1.829 0 40 BDAB OCCCN(Cc1ccccc1)Cc1ncc[nH]1 95425738 KHZJOYXMILLRJM-UHFFFAOYSA-N 245.326 1.794 0 40 BDAB Cc1ccc(C(=O)C[C@H]2SC(=N)NC2=O)cc1 18066770 KOXDYSVAKRHPQT-SNVBAGLBSA-N 248.307 1.734 0 40 BDAB COc1cccc([C@@H]2CCN[C@H]2C(=O)O)c1 84013104 DDPSDQWRSJOONE-WDEREUQCSA-N 221.256 1.225 0 40 BDAB N[C@@H]1COc2ccc(Br)cc2C1=O 96987748 QASJDHIXOGFJAM-SSDOTTSWSA-N 242.072 1.352 0 40 BDAB CC[C@H](N)[C@H]1CN(Cc2ccccc2)CCO1 75772307 GRAAOXUBCOHRGS-UONOGXRCSA-N 234.343 1.625 0 40 BDAB in-vitro F[C@@H]1CN[C@@H](c2nc(-c3ccccn3)no2)C1 409422345 CSWASVXBCXASAA-IONNQARKSA-N 234.234 1.504 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1C(F)(F)F 62713106 XDKYMXKEARMIFI-SCZZXKLOSA-N 245.200 1.975 0 40 BDAB CN(c1ccnc(Cl)n1)C1CCNCC1 72203517 INYUEXMMNVTYTF-UHFFFAOYSA-N 226.711 1.318 0 40 BDAB Cc1ccc(F)c(NC(=O)CSCCO)c1 409179488 RPPCJJWFDWWWPD-UHFFFAOYSA-N 243.303 1.798 0 40 BDAB CCC(=O)N1CCO[C@H](c2ccccc2)C1 38569716 SLKPHMZZUJWJKN-LBPRGKRZSA-N 219.284 1.997 0 40 BDAB O=C(NCCCN1CCCC1)C1CCCC1 61547408 WNXUBDCSASFRFL-UHFFFAOYSA-N 224.348 1.779 0 40 BDAB N[C@@H](C(=O)O)c1ccc(-c2ccccc2)nc1 35633147 AAUQEYLFDWUHRR-GFCCVEGCSA-N 228.251 1.833 0 40 BDAB Cc1cc(C)c(C[C@@H](N)C(=O)O)c(C)c1 2046233 CRNOZLNQYAUXRK-LLVKDONJSA-N 207.273 1.566 0 40 BDAB biogenic,in-vitro COCCNC(=S)c1ccc2c(c1)OCO2 408571392 APVUHBOEWYZMHU-UHFFFAOYSA-N 239.296 1.327 0 40 BDAB c1ccc2c(c1)C[C@@H](CNC1CC1)CO2 37405180 UQVCQPQOFGSEMT-JTQLQIEISA-N 203.285 1.990 0 40 BDAB O=C1N[C@@H](O)c2cc(Br)ccc21 35940306 TVBQCEKYWVTSSG-QMMMGPOBSA-N 228.045 1.183 0 40 BDAB CCN(CC)CCNC1CCOCC1 36304009 CDYPJRSSWDJFKT-UHFFFAOYSA-N 200.326 1.097 0 40 BDAB OCCOC[C@@H]1CCN(Cc2ccccc2)C1 79390537 XQOARWVJYUQOOB-CQSZACIVSA-N 235.327 1.517 0 40 BDAB CC(C)(C)C(=O)N1CC[C@@H](c2cc[nH]n2)C1 72187535 MBFRWCCMTHWWEP-SECBINFHSA-N 221.304 1.772 0 40 BDAB CCOC(=O)c1cc2ccc(N)cc2[nH]1 32919015 CFRRQTCJDBVMJF-UHFFFAOYSA-N 204.229 1.927 0 40 BDAB COc1ncc(CO)cc1C(F)(F)F 34638823 XVQMJTDLNRIYHV-UHFFFAOYSA-N 207.151 1.601 0 40 BDAB COc1ccccc1CNC1CCNCC1 38040493 AEFBWDCWTXVDSN-UHFFFAOYSA-N 220.316 1.537 0 40 BDAB Cc1cc(C)c([C@H](CC(N)=O)n2cccc2)cn1 35326362 MECGQZPPUHFIDF-ZDUSSCGKSA-N 243.310 1.965 0 40 BDAB Cc1cc(N2CCOCC2)ncc1[C@@H]1CCCN1 72219382 MLFDFNWRTIBYCJ-ZDUSSCGKSA-N 247.342 1.651 0 40 BDAB O=C(O[C@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@@H]1C2 71789818 RVVWLPDCSZPLER-ZDCRXTMVSA-N 208.257 1.878 0 40 BDAB CCOC(=O)c1nn(-c2ccccn2)c(O)c1C 72209301 VUCMJRFTHXINBB-UHFFFAOYSA-N 247.254 1.458 0 40 BDAB CCCOCCOCC[C@@H]1CCCNC1 42772121 CXWMLNBBOBVDJV-LBPRGKRZSA-N 215.337 1.819 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2ccc(O)cc2)O1 85394066 YZRQQBXAPXZQQR-WCBMZHEXSA-N 222.196 1.081 0 40 BDAB Cc1cc(N)c(N)c(I)c1 226289330 FWHLNHZKMYWWSS-UHFFFAOYSA-N 248.067 1.764 0 40 BDAB O=C1c2ccccc2O[C@@]2(C(=O)O)C[C@@H]12 85392612 QSIZZYYLHZVVLH-CPCISQLKSA-N 204.181 1.105 0 40 BDAB O=c1[nH]c(-c2ccc(F)cc2)nc2c1CNC2 96516477 HFHLEVDLVUXWNZ-UHFFFAOYSA-N 231.230 1.179 0 40 BDAB CC(C)(CNC(=O)[C@]1(O)CCOC1)C1CCC1 331538519 GFIFWNOODRAYSP-ZDUSSCGKSA-N 241.331 1.080 0 40 BDAB CC[C@H]([C@@H](N)C(C)(C)C)S(=O)(=O)CC 96524989 LTGLMVZZOWMPKI-RKDXNWHRSA-N 221.366 1.573 0 40 BDAB c1ccc(-c2cn([C@H]3CCNC3)nn2)cc1 96034683 YHOATTPSCULFAH-NSHDSACASA-N 214.272 1.480 0 40 BDAB O=C(O)CN1CC=C(c2ccccc2)CC1 96517469 MULGAZFSLQLGGS-UHFFFAOYSA-N 217.268 1.860 0 40 BDAB COc1ccc(N2C[C@]3(CCNC3)CC2=O)cc1 96238970 KAUTWTYZWIJYKM-CQSZACIVSA-N 246.310 1.412 0 40 BDAB COc1cc(CC(C)(C)N)cc(OC)c1 98099481 ZJWOWWCKUPNSCA-UHFFFAOYSA-N 209.289 1.984 0 40 BDAB O=C1CN(c2cc(Cl)ccc2Cl)C=NN1 59606970 DHSGTFVEEIZMOH-UHFFFAOYSA-N 244.081 1.873 0 40 BDAB O=C1Cc2cccc(Br)c2C(=O)N1 299804045 VHCYHAZPQMKKIV-UHFFFAOYSA-N 240.056 1.262 0 40 BDAB CCOC(=O)c1nc2ccccc2oc1=O 13364676 VYDISPPTVXLWKL-UHFFFAOYSA-N 219.196 1.365 0 40 BDAB CCn1nccc1CNCc1cnn(C(C)C)c1 256053544 RWMLPUBYEOUGDK-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB O=Cc1ccccc1OC[C@H](O)C1CC1 256052568 NVXAUBZPFXSPEO-NSHDSACASA-N 206.241 1.649 0 40 BDAB c1nc(N2CCCC2)c2ncn(C3CC3)c2n1 292526839 VMPGHFLHARIZFH-UHFFFAOYSA-N 229.287 1.761 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(C)s1 396889226 WRHCTXZASIJEAF-IUCAKERBSA-N 225.313 1.533 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1NCCC1(F)F 953095486 CNZJUPQLEWGAHX-SSDOTTSWSA-N 236.262 1.508 0 40 BDAB Cc1cc(-c2ccccc2)nnc1NN 33648073 OWOUMAVPBJMBJB-UHFFFAOYSA-N 200.245 1.738 0 40 BDAB CN(Cc1cn2ccnc2s1)[C@@H]1CCOC1 891936294 VRUHDLKFQJTIDN-SECBINFHSA-N 237.328 1.617 0 40 BDAB COCC(=O)N1CCc2ccccc2C1 46464081 ACCXADFDODTPGV-UHFFFAOYSA-N 205.257 1.218 0 40 BDAB Cc1cnc(NC(=O)[C@@H]2CCOC2)s1 49341137 FVXFGDQUTOYUSC-SSDOTTSWSA-N 212.274 1.427 0 40 BDAB Cc1nc(CNCc2c[nH]nc2C)cs1 37989254 NVPCJRZWRXORBZ-UHFFFAOYSA-N 222.317 1.773 0 40 BDAB COC(=O)c1ccc2[nH]c(C(C)=O)nc2c1 89157296 WQCXMERRTVXUFL-UHFFFAOYSA-N 218.212 1.552 0 40 BDAB in-vitro Cn1nc2ccc(Br)cc2n1 107831407 VRDZUYWMDMLDFG-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB O=C(NCCn1cccc1)c1ccccn1 71287618 ZCVBEIDUCXHKCE-UHFFFAOYSA-N 215.256 1.313 0 40 BDAB CC(C)c1nnc(COc2ccc(CO)nc2)o1 96485847 JJWJEFBWWOROHJ-UHFFFAOYSA-N 249.270 1.659 0 40 BDAB CC(/C=C/c1ccc[n+](C)c1)=C\C(=O)O 4750888 KXUJBQMNBUREKG-FTKIWFIZSA-O 204.249 1.555 0 40 BDAB biogenic Clc1ccccc1OC[C@@H]1CNCCO1 11587417 RYWXNQIWNDSHQK-VIFPVBQESA-N 227.691 1.707 0 40 BDAB COCCNC(=S)Nc1ccc(Cl)cn1 13837983 CQKDAZIFXUQANI-UHFFFAOYSA-N 245.735 1.668 0 40 BDAB N[C@H](CC(=O)NC[C@@H]1CCCO1)c1ccccc1 19440015 DMZJZKJDHOFBDB-QWHCGFSZSA-N 248.326 1.372 0 40 BDAB COc1ccc(CN2C[C@@H](CN)CC2=O)cc1 19669342 IORQWLIXOGTZBM-LLVKDONJSA-N 234.299 1.002 0 40 BDAB Cc1cccc(OCC(=O)N2CCC2)c1C 12973784 QRLMUXZBYANTLJ-UHFFFAOYSA-N 219.284 1.915 0 40 BDAB O[C@H](Cn1cnnc1)c1ccccc1Cl 95438543 AKWPYHUOMNETLE-SNVBAGLBSA-N 223.663 1.665 0 40 BDAB COC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1c1ccccc1 1701138 FEAWPMCUFZGKME-MNOVXSKESA-N 248.278 1.895 0 40 BDAB O=c1c2cc(F)ccc2nnn1-c1ccccc1 1865992 HHNRWMZIZXPALN-UHFFFAOYSA-N 241.225 1.920 0 40 BDAB O=C(O)[C@@H]1[C@@H](C(=O)N2CCCCC2)[C@H]2C=C[C@H]1C2 100001652 IXKXWOPQJSDTFX-BJDJZHNGSA-N 249.310 1.522 0 40 BDAB CN(C)c1ccc(NC(=O)c2cnccn2)cc1 204626 FUBSOZQAXHNVMS-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB Cc1ccccc1CNCCCC(=O)O 21953207 MBRVOBZOHNREAT-UHFFFAOYSA-N 207.273 1.949 0 40 BDAB in-vitro C[C@@H]1CN(c2ccc(CN)cn2)C[C@@H](C)O1 22144015 DKOOGSOFRGBDJP-NXEZZACHSA-N 221.304 1.154 0 40 BDAB in-vitro CCO[P@](C)(=O)CN1CCOCC1 19300820 JLAWGAKOJLRIEM-ZDUSSCGKSA-N 207.210 1.221 0 40 BDAB CC(C)COC[C@@H](C)NC(=O)NC1CC1 84544404 ISUMHDGBGJNIIC-SECBINFHSA-N 214.309 1.509 0 40 BDAB Cc1cc2nc(Oc3ccccc3)nc(=O)n2o1 1565103 GROKGEWOMGZHIH-UHFFFAOYSA-N 243.222 1.783 0 40 BDAB CCOC(=O)[C@@H](C)[C@@H](O)c1ccc(OC)cc1 1757021 OSVOHKIUFXQNNP-JOYOIKCWSA-N 238.283 1.928 0 40 BDAB COc1cc(O)c2c(c1)C[C@H](C)OC2=O 901356 AIFNAMVERSBWPS-LURJTMIESA-N 208.213 1.502 0 40 BDAB endogenous,in-man NC(=O)COC(=O)c1cccc(Cl)c1Cl 3369528 VWADICCAZMPSGZ-UHFFFAOYSA-N 248.065 1.636 0 40 BDAB COCCOCCOCC[C@H]1CCCCN1 42771644 ZREYGGOZFGUDQY-GFCCVEGCSA-N 231.336 1.198 0 40 BDAB CC[C@H](C)OC(=O)[C@@H](O)CC(=O)O[C@H](C)CC 4726739 ZIMBBQCBXSMSPH-UTLUCORTSA-N 246.303 1.421 0 40 BDAB O=C(C1CC1)N1CCN(c2ccccc2F)CC1 1357168 PJFCRBUZAINLMV-UHFFFAOYSA-N 248.301 1.884 0 40 BDAB Cc1ccc(N2C(=O)CSCC2=O)cc1 1385798 NIARJDWSBMVCTP-UHFFFAOYSA-N 221.281 1.601 0 40 BDAB Cn1cc(NC(=O)[C@@H]2Cc3ccccc3O2)cn1 25306838 CIPSLEWDKKIEKO-LBPRGKRZSA-N 243.266 1.362 0 40 BDAB NC[C@@H]1CCN(C(=O)c2c(F)cccc2F)C1 50246293 HJPZXWJJSAPIKM-QMMMGPOBSA-N 240.253 1.386 0 40 BDAB CNC(=O)[C@H](C)NCCc1ccc(F)cc1C 94954455 KGPLRVSDFMGRFN-JTQLQIEISA-N 238.306 1.401 0 40 BDAB CCN(CC)CCCNCc1cnn(CC)c1 50539422 BFULFBIQRJOBPA-UHFFFAOYSA-N 238.379 1.725 0 40 BDAB C[C@H]1CNCCN1C/C=C/c1ccccc1 54371987 VLQWQIOKDHGDGO-LJLILKBBSA-N 216.328 1.994 0 40 BDAB O=C(O)C1=C[C@H]([C@@H]2CC=CCC2)n2ncnc2N1 100434822 PJNDTGYDGKLENJ-PSASIEDQSA-N 246.270 1.570 0 40 BDAB CCONC(=O)[C@@H]1C[C@@H]1c1ccccc1F 58477004 MTQHHQCOKDUHSI-NXEZZACHSA-N 223.247 1.997 0 40 BDAB CCOCC(=O)Nc1ccc(Cl)cc1N 20157175 CBGHMARMAKSUMK-UHFFFAOYSA-N 228.679 1.897 0 40 BDAB O=C(NCCCN1CCCCC1)c1ccco1 10277147 GHQRUDBYWPQZLR-UHFFFAOYSA-N 236.315 1.885 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)CC(C)C 48430726 UVORNBDTHYZKNL-LLVKDONJSA-N 213.321 1.918 0 40 BDAB O=C(O)[C@H](O)c1ccccc1C(F)(F)F 6095449 QNVLFHMMPUBIIN-SSDOTTSWSA-N 220.146 1.823 0 40 BDAB O=C(O)c1cc(C(=O)O)c2sc(O)nc2c1 4211587 MIHKSHCVVRNWJH-UHFFFAOYSA-N 239.208 1.398 0 40 BDAB N[C@H]1CCCc2c1cnn2-c1ccccn1 4343461 HFHIPHFTQUFQFH-JTQLQIEISA-N 214.272 1.603 0 40 BDAB NC[C@H](c1cccs1)N1CCOCC1 19735736 JYYRNJZYOMUQSA-SECBINFHSA-N 212.318 1.080 0 40 BDAB in-vitro CCC(=O)N1CCN(C(=O)c2ccc(C)cc2)C1 4778694 FZPBRIGLFBGWNQ-UHFFFAOYSA-N 246.310 1.647 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@@H]2CN)c1C 96404849 OGLHHUQZYNSRGM-GFCCVEGCSA-N 232.327 1.867 0 40 BDAB O=C(O)[C@@H]1O[C@H]1c1cccc(Br)c1 67801489 SHWHXBLSGCUWEC-JGVFFNPUSA-N 243.056 1.974 0 40 BDAB Cc1cnn(Cc2nccn2C(F)F)c1 81080182 DLEXOQKEIAMTTC-UHFFFAOYSA-N 212.203 1.831 0 40 BDAB Cc1cncc(C(=O)N(CC(=O)O)CC2CC2)c1 88448818 ORRKORKBWXBIRQ-UHFFFAOYSA-N 248.282 1.327 0 40 BDAB O=C(NC1CC1)c1cnn(-c2ccccc2)c1 8077329 ZAXYDMNBJMILBA-UHFFFAOYSA-N 227.267 1.765 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)N[C@H](C)C2)n1C 70076537 IVEFZAOIRNPYBZ-NXEZZACHSA-N 235.331 1.156 0 40 BDAB CCC(O)(CC)CNC(=O)c1cccnc1C 91437643 JLOOLOTVMOQIPV-UHFFFAOYSA-N 236.315 1.671 0 40 BDAB COc1ccccc1C(=O)/N=c1\sccn1C 29649767 TWXWFKWSFRJBFP-SEYXRHQNSA-N 248.307 1.836 0 40 BDAB O=C(c1ccoc1)N1CCC[C@@H](n2ccnc2)C1 69661916 NUIUWBRAPPQYNO-GFCCVEGCSA-N 245.282 1.953 0 40 BDAB COc1cccc(CNCCn2cc(C)cn2)c1 69893867 OHAMTVVIGIAJNH-UHFFFAOYSA-N 245.326 1.990 0 40 BDAB Cn1ccnc1Sc1ncccc1C(=O)O 8717070 LJVHRNDQCDLYPC-UHFFFAOYSA-N 235.268 1.665 0 40 BDAB CCc1cccc2c1ncc1c(=O)n(C)[nH]c12 64874797 OXVZVGPSAXEOAR-UHFFFAOYSA-N 227.267 1.977 0 40 BDAB c1cc(-c2cn[nH]c2[C@H]2CCCNC2)on1 72233351 JSCXMDBBGJPRRS-QMMMGPOBSA-N 218.260 1.532 0 40 BDAB CCOCCC(=O)N[C@@H]1C[C@](C)(OC)C1(C)C 76091480 ZJOIZBAMZWMDJN-MFKMUULPSA-N 243.347 1.733 0 40 BDAB Nc1nc(Cl)cn(CCc2ccccc2)c1=O 62714153 MBSNRCGEIHILMX-UHFFFAOYSA-N 249.701 1.722 0 40 BDAB COc1ccc(Nc2ncc(C)c(=O)n2N)cc1 408982860 ZNHRMEPTHOQQPH-UHFFFAOYSA-N 246.270 1.018 0 40 BDAB OCC1(CO)CC(OCc2ccccc2)C1 34364125 GNJZDQYKCAUMHG-UHFFFAOYSA-N 222.284 1.337 0 40 BDAB CCN(CCO)C1CCC(N(C)C)CC1 79405986 GEUFAFATOXRLKY-UHFFFAOYSA-N 214.353 1.173 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)c1csnn1 35291271 PNJAALUSHWCZDD-UHFFFAOYSA-N 249.251 1.519 0 40 BDAB CC(C)N(CCO)[C@@H](C)c1nccs1 79436082 ZOVCTIRFHIFLAW-VIFPVBQESA-N 214.334 1.907 0 40 BDAB COc1ccc([C@H]2CCCN2C=O)c(C)n1 72218064 XMSUKTSWJOGVAM-LLVKDONJSA-N 220.272 1.692 0 40 BDAB Nc1cc(=O)[nH]c(Cc2cccc(Cl)c2)n1 34974090 VINIPNRUVDHQFU-UHFFFAOYSA-N 235.674 1.596 0 40 BDAB C1CO[C@H](CN2CCN[C@@H]3CCCC[C@H]32)C1 218828133 JXGJYHMXVRWTCW-YNEHKIRRSA-N 224.348 1.382 0 40 BDAB Cc1noc(C)c1CCN1CCC[C@@H](N)C1 75151753 FGDGVLPOMXFIEU-LLVKDONJSA-N 223.320 1.257 0 40 BDAB O=[S@](c1ccc(F)cc1)[C@H]1CCNC1 79438571 IRAOTQZJCAFVEL-HZMBPMFUSA-N 213.277 1.295 0 40 BDAB O=C(O)C1=C(c2ccc(F)cc2)COC1=O 44225832 OICHSHSEWMKEBK-UHFFFAOYSA-N 222.171 1.221 0 40 BDAB O=C(Nc1ccc2c(c1)CCN2)c1cnccn1 63188068 OVXYBPQSJRYJES-UHFFFAOYSA-N 240.266 1.697 0 40 BDAB Cc1ccccc1-n1cc(C(N)=O)c(C)n1 226258225 KYDMJZVYVMDEAO-UHFFFAOYSA-N 215.256 1.588 0 40 BDAB COc1ccc(C(=O)OC[C@@H]2CCNC2)cc1 42768903 AJYBOEFSTPKOIT-SNVBAGLBSA-N 235.283 1.462 0 40 BDAB Cc1ncsc1C(=O)NCC(F)(F)F 46574858 QUDZGCOXOBYGCJ-UHFFFAOYSA-N 224.207 1.744 0 40 BDAB Nc1cc(Br)nc(C(F)(F)F)n1 85386280 ZTGDYALJMNYCDG-UHFFFAOYSA-N 241.998 1.840 0 40 BDAB in-vitro COC(=O)c1cc(Br)ncc1C 221253686 UBJFXKRACLUHSF-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB COC(=O)c1ccc2cc[nH]c(=O)c2c1 82767323 XPAAMEMUBWBMIK-UHFFFAOYSA-N 203.197 1.315 0 40 BDAB O=C(O)c1cc2nccnc2cc1Cl 225732021 OAQUJAGWFJOXIK-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB COc1cccc(OC)c1CNC(=O)C1CC1 222968720 YEHHPHSAPHXIMP-UHFFFAOYSA-N 235.283 1.730 0 40 BDAB Cc1cnccc1NC(=O)N(C)CCN(C)C 96489240 XAMDYUUEHCNQLU-UHFFFAOYSA-N 236.319 1.415 0 40 BDAB CCOc1c(CNCCO)ccc(C)c1C 95094892 LTWAXWBUKVIRIU-UHFFFAOYSA-N 223.316 1.784 0 40 BDAB CCN1CC[C@H](N)[C@H](Cc2ccccc2)C1 242495887 GROOQHFRWPFWFN-KGLIPLIRSA-N 218.344 1.898 0 40 BDAB CC[C@H]1Cc2c(N)ccc(C(=O)OC)c2O1 616567634 HCIIPUQKABTIPI-ZETCQYMHSA-N 221.256 1.769 0 40 BDAB C[C@@]1(O)CCN(CC2CCSCC2)C1 638155061 VJUUVBPXCREELL-LLVKDONJSA-N 215.362 1.586 0 40 BDAB COc1nc(OC)c(CO)cc1Br 642814645 OYQVYNCCYIDUGQ-UHFFFAOYSA-N 248.076 1.354 0 40 BDAB CN(c1nc2ccc(F)cc2o1)C1CC(O)C1 893169363 ZIQWALMCCNDFAV-UHFFFAOYSA-N 236.246 1.926 0 40 BDAB CN1CCc2ccc(NC(=O)CCC(=O)O)cc21 83909963 NSSYODRWYVKHJV-UHFFFAOYSA-N 248.282 1.482 0 40 BDAB Cn1c(=O)c(C(=O)O)cc2cc(F)ccc21 84012902 NAJIAFSVLHUQLX-UHFFFAOYSA-N 221.187 1.376 0 40 BDAB CCC(=O)NCc1nccc(N2CCCC2)n1 585278289 CDZFOEBAVDWTIL-UHFFFAOYSA-N 234.303 1.103 0 40 BDAB COCC(=O)N1CC[C@@H](c2ccsc2)C1 669961019 NHTSARRNYUYOBT-SECBINFHSA-N 225.313 1.710 0 40 BDAB Cc1ccccc1[C@@H]1CC(C(=O)O)=NO1 257929709 ZNBNKCQDJFEKET-JTQLQIEISA-N 205.213 1.897 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1C[C@]12CCNC2 687732461 SZZMSINCIVNPDN-SKDRFNHKSA-N 226.320 1.511 0 40 BDAB C[C@@H](O)CNC(=O)C1(c2ccc(F)cc2)CC1 35203004 SITHKHUWRUMTAQ-SECBINFHSA-N 237.274 1.354 0 40 BDAB CC(C)(C)OC(=O)C12C3C4C5C3C1C5C42 1772820967 STGAQRSMRWWMKX-UHFFFAOYSA-N 204.269 1.696 0 40 BDAB CC(C)CC(=O)N[C@H](C(=O)O)c1ccccc1 11890455 OZVJYCHWMRGCDU-LBPRGKRZSA-N 235.283 1.975 0 40 BDAB CCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 12985625 KEVLBRNEILLLRO-AWEZNQCLSA-N 244.294 1.790 0 40 BDAB O=C1C=CC(=O)N1c1c(F)cc(F)cc1F 16383330 FQWWTXNZAXUVBG-UHFFFAOYSA-N 227.141 1.533 0 40 BDAB CCCCS(=O)(=O)Nc1c(C)nn(C)c1C 14225730 NHAJXZCGZRQBKK-UHFFFAOYSA-N 245.348 1.579 0 40 BDAB COCc1ccc(C(=O)CCC(=O)O)cc1 15422846 BOYZMYZSMXDNEM-UHFFFAOYSA-N 222.240 1.881 0 40 BDAB NNCCc1ccccc1Br 19168395 IOTIYAFLSMDHLU-UHFFFAOYSA-N 215.094 1.455 0 40 BDAB C[C@H](O)CNC(=O)CCc1ccccc1 32011743 XPSAFTBRMXBEGH-JTQLQIEISA-N 207.273 1.116 0 40 BDAB COc1ccc(CN[C@H](C)CC(=O)O)cc1 35748011 YNUHYYDICLMGFF-SECBINFHSA-N 223.272 1.648 0 40 BDAB Cc1[nH]c2ccccc2c1CC(=O)NCCO 35200487 XVUJLFHBWLEKDR-UHFFFAOYSA-N 232.283 1.127 0 40 BDAB Cc1ccc(CC(=O)N2CC[C@@H](N)C2)cc1 50228303 CUOLHIQNQXSGJA-GFCCVEGCSA-N 218.300 1.097 0 40 BDAB CCN(CC)C(=O)[C@H](C)NC(=O)c1ccoc1 40527747 HXUYBECSKLMAJG-VIFPVBQESA-N 238.287 1.266 0 40 BDAB CN(Cc1cccs1)C(=O)c1ccc[nH]c1=O 32721214 GLLMDTNTFMECEH-UHFFFAOYSA-N 248.307 1.709 0 40 BDAB CN(Cc1cccnc1)C(=O)c1ccccn1 32967295 ZYDNATOWIHMRBU-UHFFFAOYSA-N 227.267 1.749 0 40 BDAB CCC[C@H](C)NC(=O)c1ccc[nH]c1=O 22623852 VOJXRHJLPKVINH-QMMMGPOBSA-N 208.261 1.293 0 40 BDAB O=C(O)[C@@H]1CN[C@H](c2ccccc2)S1 259851 QMLCPYVRJKOHQA-IUCAKERBSA-N 209.270 1.475 0 40 BDAB O=S1(=O)CNc2cccc(Br)c21 1857794649 FQUZXXJUMNBSSW-UHFFFAOYSA-N 248.101 1.606 0 40 BDAB CC[C@@](C)(NC(C)=O)C(=O)NC1CCCCC1 246521 CLONPITZFUZMDF-CYBMUJFWSA-N 240.347 1.740 0 40 BDAB Cc1cc[n+]2c(c1)-c1cc(C)cc[n+]1CC2 1613452 GYJXDWUOGXKHEN-UHFFFAOYSA-N 212.296 1.559 0 40 BDAB O=C(O)[C@@H]1CCCN1Cc1ccc2c(c1)OCO2 3747882 AOSHOZJOECVLHX-JTQLQIEISA-N 249.266 1.464 0 40 BDAB in-vitro Cc1cccc(C)c1NC(=O)CSCCO 4411425 HUJKXDXULYAPCI-UHFFFAOYSA-N 239.340 1.967 0 40 BDAB CSc1ncnc2nc(Cl)[nH]c12 4429737 ZSBATWHMMPBGBY-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB COc1cc(C)c([S@](C)=O)cc1OC 4611429 OZNTVIXYGTUPJY-CQSZACIVSA-N 214.286 1.750 0 40 BDAB in-man NC(=O)c1nscc1NCc1ccncc1 4710218 OZHAIQZBIGMSKI-UHFFFAOYSA-N 234.284 1.249 0 40 BDAB CC(C)CNC(=O)[C@@H](N)Cc1ccccc1 54918294 WQSJVUMFZCSEKE-LBPRGKRZSA-N 220.316 1.329 0 40 BDAB Fc1ccc(-n2nnnc2S)c(F)c1 6321203 JZGNYSZUULVQBC-UHFFFAOYSA-N 214.200 1.229 0 40 BDAB Cn1nc(N)c(CC(=O)c2ccccc2)c1N 1385200 ZOYOZXLQNJXMJE-UHFFFAOYSA-N 230.271 1.010 0 40 BDAB C[C@]12CC[C@@H](CC1=O)[C@@]2(C)CS(=O)(=O)O 104376493 AVXBCNFAWJPVFX-UJNFCWOMSA-N 232.301 1.270 0 40 BDAB COc1cc(C(=O)Nc2ccn(C)n2)ccc1C 57529757 OCCMBAWJCDTUOB-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB CN[C@H](CN)c1cccc(C(F)(F)F)c1 50269799 FDFWOTYUZMZRFR-SECBINFHSA-N 218.222 1.925 0 40 BDAB COc1ccccc1-c1cc2c(=O)[nH]ccn2n1 57352248 COZDHYQLQJCNFU-UHFFFAOYSA-N 241.250 1.698 0 40 BDAB O=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@@H]5C=C[C@H]4[C@@H]2[C@@H]5[C@@H]13 104287069 MDCAASGMNMUCMY-XGIIRPGDSA-N 244.246 1.006 0 40 BDAB CCc1nc2ccc(C(=O)O)cn2c1C 36221946 PYYHOQBXENQWJN-UHFFFAOYSA-N 204.229 1.903 0 40 BDAB C[C@H](NS(C)(=O)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 101988771 GBSFKWZWTAYJEA-JLIMGVALSA-N 217.334 1.360 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1cc(F)cc(F)c1 54369815 GBCJXXGBRATULZ-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB COc1cc(C(=O)O)nn1-c1ccccc1F 45929920 APAWIBFJIYLTND-UHFFFAOYSA-N 236.202 1.718 0 40 BDAB in-vitro O=S(=O)(c1ccccc1)N1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 105141424 QCMOOMFLHZAZRW-YRRQLQLVSA-N 249.335 1.858 0 40 BDAB CC(C)=CCCC1=CC[C@H]2C(=O)N(N)C(=O)[C@H]2C1 100745457 LFPHXTMMFVROII-NEPJUHHUSA-N 248.326 1.928 0 40 BDAB biogenic CCNS(=O)(=O)c1ccc(Cl)cc1C 37064482 CBJSQBYVNKJTBX-UHFFFAOYSA-N 233.720 1.947 0 40 BDAB c1cncc(COC[C@H]2CC[C@H]3NCC[C@H]3O2)c1 107488042 XOKBKQZPZJDEDZ-MGPQQGTHSA-N 248.326 1.508 0 40 BDAB COc1ccc(CN2CCC[C@H]2C(=O)O)cc1 3747840 WWZHGZMJBQBOAR-LBPRGKRZSA-N 235.283 1.744 0 40 BDAB COCCNc1nc(Cl)nc2[nH]cnc12 13653824 OGTFDGPHVMPFHD-UHFFFAOYSA-N 227.655 1.065 0 40 BDAB CCCNCCc1cccc2c1CC(=O)N2 22056510 VKDWFHAQOZYATG-UHFFFAOYSA-N 218.300 1.723 0 40 BDAB world C1CNC[C@H](CCOC[C@@H]2CCCO2)C1 14632356 KZTXXCCGELOEEL-RYUDHWBXSA-N 213.321 1.572 0 40 BDAB Cc1ccc(CN(C)[C@H](C)C(N)=O)cc1 6981049 YJPDHEDHPPDIBU-SNVBAGLBSA-N 206.289 1.301 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CCS(=O)(=O)C1 7069608 ZKUXYKVOISFRDK-SECBINFHSA-N 239.296 1.060 0 40 BDAB COC(=O)c1c(Cl)cnn1CC(F)(F)F 408716400 MOXSDVMKXUFWNF-UHFFFAOYSA-N 242.584 1.885 0 40 BDAB O=C1CNC(=S)N1c1cccc(F)c1 15569314 FZKRHOWQDLHDBF-UHFFFAOYSA-N 210.233 1.047 0 40 BDAB CCc1c(C)nn(-c2nc(C)cc(C)n2)c1N 26512332 LJDUUAQBTQVNAH-UHFFFAOYSA-N 231.303 1.732 0 40 BDAB CSCCC(=O)Nc1ccc(C(N)=O)cc1 7770454 NYROTDMDEBPVNY-UHFFFAOYSA-N 238.312 1.477 0 40 BDAB CCOC(=O)c1cc(N)n(Cc2ccccc2)n1 8228839 FOFGXMBUPXKNSZ-UHFFFAOYSA-N 245.282 1.690 0 40 BDAB COC(=O)[C@H](C)CN(C)c1nc(C2CC2)no1 91486563 ROKFTPSNQABFRP-SSDOTTSWSA-N 239.275 1.192 0 40 BDAB CCCN1C(=O)N[C@](C)(c2ccccc2)C1=O 8315429 XBQNPOVPKWCEEF-CYBMUJFWSA-N 232.283 1.864 0 40 BDAB Cc1cnn(C[C@@H](C)NCCOC(C)C)c1 69569655 CFPSWQDTCICVDU-GFCCVEGCSA-N 225.336 1.595 0 40 BDAB c1ccc(CNC[C@@H]2CN(C3CC3)CCO2)cc1 69584845 RMMUIYRUTLIXES-OAHLLOKOSA-N 246.354 1.639 0 40 BDAB Cc1cc(CN[C@@H](C)[C@H](C)n2cccn2)no1 71882144 VFEPETGPTWDOIG-QWRGUYRKSA-N 234.303 1.919 0 40 BDAB CCc1ccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)o1 91762702 VXJOQXBMGAQNEX-UWVGGRQHSA-N 236.315 1.664 0 40 BDAB N[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc32)C1 70392877 AJWRAPQZIRBHQJ-PWSUYJOCSA-N 246.310 1.112 0 40 BDAB COCCN(CCOC)Cc1ccccc1 48374020 JXCVZZAHNZUGCB-UHFFFAOYSA-N 223.316 1.781 0 40 BDAB Cc1ncccc1C(=O)Nc1cnccn1 95944520 OTJHLXGODCBCAA-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB COCCC(=O)Nc1cc(OC)ccn1 89987180 SRRJDXQMAVZRJG-UHFFFAOYSA-N 210.233 1.065 0 40 BDAB CCCn1nccc1CNCc1cnn(C)c1C 20349878 GEBCDMWPKQORCU-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB O=C(O)[C@H]1O[C@H]1c1ccc(Br)cc1 67801480 ZKCWMIQZGVVZPR-YUMQZZPRSA-N 243.056 1.974 0 40 BDAB CCn1nc(N)cc1CN(C)CC(F)(F)F 408716068 INEPHPPGMZRAMY-UHFFFAOYSA-N 236.241 1.479 0 40 BDAB CNC(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 36644003 KSGVQLKDDNFWSH-KPXOXKRLSA-N 211.305 1.310 0 40 BDAB CCNC(=O)[C@]12CC[C@](C)([C@H](O)C1)C2(C)C 36644005 UCWJHJXXSOEREK-WQAKAFBOSA-N 225.332 1.700 0 40 BDAB CN1CCC[C@H](c2nn(C)c3nccnc23)C1 72370020 WRGQFIMYCVFSQY-VIFPVBQESA-N 231.303 1.173 0 40 BDAB CC(=O)NCc1cn2cccc(C)c2n1 71435390 BNFOMWAJKODIMW-UHFFFAOYSA-N 203.245 1.279 0 40 BDAB CCOCCOCCC1CCNCC1 34972572 CLRLWVUZTNXQNW-UHFFFAOYSA-N 201.310 1.429 0 40 BDAB NCCN(Cc1cnc(Cl)s1)C1CC1 79421976 SYGYLJOMLNRXKT-UHFFFAOYSA-N 231.752 1.720 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](OCCN)C1 79390624 VNDOMACRDRQKQF-JTQLQIEISA-N 244.335 1.361 0 40 BDAB O=C(O)c1n[nH]c2cc(Cl)ccc2c1=O 39170227 IOHNOHSBQYKQFG-UHFFFAOYSA-N 224.603 1.275 0 40 BDAB Cn1cc([C@@H](NCc2ccccc2)C(=O)O)cn1 37952441 FDLRNYYWASGOSQ-GFCCVEGCSA-N 245.282 1.336 0 40 BDAB O=C(O)[C@H]1CC(c2cc(F)cc(F)c2)=NO1 217847347 NDTOACREHCCNHJ-SECBINFHSA-N 227.166 1.542 0 40 BDAB O=S(=O)(O)CCOc1ccc(F)cc1 72242358 PLIYMZGLOOPFDN-UHFFFAOYSA-N 220.221 1.092 0 40 BDAB C=Cc1ccc(N2CCN(C(C)=O)CC2)nc1 72225644 BHRRWKYRSYEBDT-UHFFFAOYSA-N 231.299 1.393 0 40 BDAB C[C@@H]1CO[C@@H]2C[C@@H](C(F)(F)F)C[C@@H](N)[C@@H]12 225763345 UFRGULWDRREEHF-ANZWQOBJSA-N 223.238 1.937 0 40 BDAB OC[C@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225761271 FLLKXDODFITCKO-BGZDPUMWSA-N 224.222 1.972 0 40 BDAB CCn1cc([C@@H](C)NCC(F)F)cn1 47474225 LATUWYFDDKBVTQ-SSDOTTSWSA-N 203.236 1.819 0 40 BDAB COCCNCCOc1cc(C)cc(C)c1 41242695 XWANOPFKWPJSNM-UHFFFAOYSA-N 223.316 1.918 0 40 BDAB CN1N[C@@](C)(CCc2ccccc2)NC1=S 225349331 KQKLHOLJGFVIBR-LBPRGKRZSA-N 235.356 1.660 0 40 BDAB CCc1nc(C)ncc1C(=O)N1CCCC1 95398524 MSYAGXLLKPOYTQ-UHFFFAOYSA-N 219.288 1.583 0 40 BDAB CN(C(=O)[C@@]1(C)CC1(F)F)[C@H]1CCOC1 335171577 VAJYHDXOYKHEDT-IONNQARKSA-N 219.231 1.279 0 40 BDAB CC[C@@](Cl)([C@H](O)C1CC1)S(=O)(=O)CC 96520793 RNKOAFDEVCYCIJ-BDAKNGLRSA-N 240.752 1.537 0 40 BDAB C[C@H]1CN(C(=O)[C@@]2(C)CCNC2)CC(C)(C)O1 62902963 VBTNZRDTPAVZNO-GWCFXTLKSA-N 240.347 1.012 0 40 BDAB CNCC1CCN(C[C@@H](O)c2ccccc2)CC1 63166234 IIIOFCNWSVIVGY-OAHLLOKOSA-N 248.370 1.651 0 40 BDAB in-vitro C[C@H]1CN(C(=O)NC2CC2)C(C)(C)CO1 40656472 CFDDWLNTIKYOMR-QMMMGPOBSA-N 212.293 1.358 0 40 BDAB Cn1nnc(NC(=O)C2(C)CC2)c1C(F)F 900853246 MWOADPAYBNBUJV-UHFFFAOYSA-N 230.218 1.491 0 40 BDAB Oc1cc(O)cc(N=c2cc[nH]cc2)c1 685937178 CFSBAYPFMKCJHV-UHFFFAOYSA-N 202.213 1.658 0 40 BDAB CN(C)C1CC(NC(=O)C2(C)CC(F)(F)C2)C1 879873288 WHGVCYMTOACOSK-UHFFFAOYSA-N 246.301 1.631 0 40 BDAB C=CC(=O)N[C@@H]1CCc2ccccc2C1 51631465 HTAWFNVXJLMZKA-GFCCVEGCSA-N 201.269 1.846 0 40 BDAB CCOCc1ccccc1CNC(=N)NC 52019214 IVBFEQCODGCHLR-UHFFFAOYSA-N 221.304 1.467 0 40 BDAB C[C@H](NCCc1ncn[nH]1)c1ccc(F)cc1 80576441 XQDCEYVIUMCPOV-VIFPVBQESA-N 234.278 1.837 0 40 BDAB C[C@H]1CN(C(=O)[C@H]2CSCN2)c2ccccc21 74911678 CYVKKGRDFBPJNM-GXSJLCMTSA-N 248.351 1.799 0 40 BDAB O=C1OC[C@H](COCC(F)(F)F)O1 169797562 QDFMYAZITHTQER-BYPYZUCNSA-N 200.112 1.101 0 40 BDAB CCOC(=O)c1nn(-c2ccccc2)cc1N 96032940 FROCXJZCPYIFQJ-UHFFFAOYSA-N 231.255 1.631 0 40 BDAB CCN(C(=O)N1CCC[C@@H]1C(=O)OC)C(C)C 97141713 SLNIRDCIECIRHQ-SNVBAGLBSA-N 242.319 1.474 0 40 BDAB CC[C@H](N)C(=O)N1CCC2(CCCC2)C1 97019146 RTECKZAKEQREOH-JTQLQIEISA-N 210.321 1.516 0 40 BDAB c1ccc2[nH]c(NCC3CCNCC3)nc2c1 34583972 RKTKILLHVKYTEO-UHFFFAOYSA-N 230.315 1.974 0 40 BDAB CN1C(=O)C[C@]2(C)c3cc(O)ccc3N(C)[C@H]12 5551815 OUOZACPLMOXOSK-CHWSQXEVSA-N 232.283 1.288 0 40 BDAB Cc1cc(C)n(-c2nc(C)c(C(=O)O)s2)n1 11760943 ZZWIPUGGRLHDJD-UHFFFAOYSA-N 237.284 1.952 0 40 BDAB O=C(Nc1cccnc1)OC[C@H]1CCCO1 15951953 OUWCULOQGFSJJO-SNVBAGLBSA-N 222.244 1.809 0 40 BDAB COc1cccc([C@H](C(=O)O)N2CCCC2)c1 16718815 KGWIVOMAEFWRJL-GFCCVEGCSA-N 235.283 1.917 0 40 BDAB Cc1c2ccccc2nc(C[S@@](C)=O)[n+]1[O-] 17002360 CNFYIHIULZSPCD-INIZCTEOSA-N 236.296 1.055 0 40 BDAB CCCCCCc1c(N)[nH]c(N)nc1=O 17040365 UZSWVTQCFXCQDS-UHFFFAOYSA-N 210.281 1.057 0 40 BDAB NNCCc1ccc(Cl)c(Cl)c1 19168865 VREPIPZYHJSDEO-UHFFFAOYSA-N 205.088 1.999 0 40 BDAB Cc1ncc(C(=O)NC[C@@H]2CCCO2)c(C)n1 19936928 MXNUQBIHVSVTOI-JTQLQIEISA-N 235.287 1.002 0 40 BDAB COc1cccc2c1C=C([N+](=O)[O-])CO2 150293243 WMCOCZRHXSXZBH-UHFFFAOYSA-N 207.185 1.705 0 40 BDAB Cc1nc(C)c(CN[C@@H]2CCC[C@@H]2O)s1 164224955 GTCHSDLYJBDQRJ-ZJUUUORDSA-N 226.345 1.763 0 40 BDAB CCOC(=O)c1cc(C)cnc1C(=O)OCC 36449527 KIDQHBXPNBCITQ-UHFFFAOYSA-N 237.255 1.743 0 40 BDAB Cc1cnn(CC2CN(Cc3noc(C)n3)C2)c1 1849313787 XPQISSMPBNTEAW-UHFFFAOYSA-N 247.302 1.015 0 40 BDAB C[C@H]1CN(C(=O)C[C@@H](C)CC(=O)O)C[C@H](C)O1 6726069 QUPIUYNKDWUNKQ-UTLUCORTSA-N 243.303 1.123 0 40 BDAB Cn1ccc(NC(=O)NC2CCCCC2)n1 27915562 CRWJBTZGVJETDM-UHFFFAOYSA-N 222.292 1.874 0 40 BDAB c1cncc(-c2n[nH]c3c2CCNCC3)c1 2056226576 VHFKTPOLZKEDGL-UHFFFAOYSA-N 214.272 1.160 0 40 BDAB COC[C@H](CC(=O)OC)NCc1ccccc1 1565504863 VZGPUEGEKOYNFQ-LBPRGKRZSA-N 237.299 1.354 0 40 BDAB Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O 5398116 SVEXPKHWPAKCSZ-UHFFFAOYSA-N 230.223 1.176 0 40 BDAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1 11754388 WGQZJCYNXXVCEP-NSHDSACASA-N 238.718 1.708 0 40 BDAB NCc1ccc(N2CCCCCC2)nc1 21961631 VAYROBVVUDIZIS-UHFFFAOYSA-N 205.305 1.921 0 40 BDAB in-vitro O=C1NCCCC[C@H]1Nc1ccc2c(c1)OCO2 20056496 VEFDXLUKBXJKNA-SNVBAGLBSA-N 248.282 1.496 0 40 BDAB C[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccccc12 100032793 KHNYRGKEGQXNQU-XXFPWJFMSA-N 234.324 1.950 0 40 BDAB C[C@H]1CN(c2ccc(C(=O)O)cn2)C[C@H](C)O1 20283777 ZABGXMCXGREUAJ-IUCAKERBSA-N 236.271 1.393 0 40 BDAB C[C@H]1CCC[C@H](C)N1C(=O)CN1CCOCC1 40473174 MSSCHIMEXUJPHP-RYUDHWBXSA-N 240.347 1.108 0 40 BDAB O=C(NCCc1ccco1)c1ccnc(F)c1 41040108 KMVHNEWWVKPGMK-UHFFFAOYSA-N 234.230 1.786 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1cnn(C)c1 32817662 WKIFHPPRCLAILY-VIFPVBQESA-N 233.271 1.374 0 40 BDAB Cc1nc(N)sc1C(=O)Nc1nccs1 548394 VQHXZEJPRNVKDX-UHFFFAOYSA-N 240.313 1.743 0 40 BDAB Nc1cc(N)nc(SCCc2ccccc2)n1 420959 NBWBFIGEVRVJET-UHFFFAOYSA-N 246.339 1.976 0 40 BDAB C[C@H](N)Cc1nc(-c2ccccc2)no1 37452672 KTEIQVCYBMAMFO-QMMMGPOBSA-N 203.245 1.626 0 40 BDAB in-vitro O=C(COc1ccc(CO)cc1)N1CCCCC1 571361 FCKTVCZWDSZIOU-UHFFFAOYSA-N 249.310 1.570 0 40 BDAB CCC(N)(CC)c1nc(C(C)C)cc(=O)[nH]1 70948654 DGGMQMUNHNUBBK-UHFFFAOYSA-N 223.320 1.867 0 40 BDAB Cc1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1F 23198329 IAFBGIOZSYTBNH-SSDOTTSWSA-N 239.250 1.129 0 40 BDAB O=C(Nc1ccn[nH]1)c1ccc2[nH]ncc2c1 42414020 AQWRMFRJLHHQLO-UHFFFAOYSA-N 227.227 1.538 0 40 BDAB O=C(Nc1ccccc1F)N1CCC[C@@H]1CO 42434376 KOYLLYSTAFLSDJ-SECBINFHSA-N 238.262 1.814 0 40 BDAB C1CCn2c(nnc2C2CCOCC2)NC1 79387585 CHMGRLUFVBQETI-UHFFFAOYSA-N 222.292 1.378 0 40 BDAB CN[C@H](CO)Cc1c[nH]c2ccccc12 2045324 JZDKVWMSZWQTBR-JTQLQIEISA-N 204.273 1.291 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)[C@H]3O[C@H]3C(=O)[C@H]21 4285671 HIVYPZWBGZBBND-PRHDURKUSA-N 230.263 1.290 0 40 BDAB O=C(c1c[nH]c2ccccc2c1=O)N1CCCC1 4861532 PIQWFGCWXRRWFM-UHFFFAOYSA-N 242.278 1.764 0 40 BDAB O=c1o[nH][n+](-c2ccccc2)c1-c1ccccc1 6582412 PGIGJNLLKIEZGR-UHFFFAOYSA-O 239.254 1.912 0 40 BDAB COc1ccc(Br)cc1NC(N)=O 8209324 DVHIKTXYEJAOSR-UHFFFAOYSA-N 245.076 1.948 0 40 BDAB OC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1cccnc1 107816842 GIYOOAXVAPDOTN-MELADBBJSA-N 248.326 1.053 0 40 BDAB NCC[C@@](O)(c1ccccc1)C(F)(F)F 57218407 SXMGSHLECMUKLG-SECBINFHSA-N 219.206 1.785 0 40 BDAB in-vitro O=C(O)CNC(=O)/C=C\c1ccc(Cl)cc1 20734276 ZEPXWXAJIBXPNT-UTCJRWHESA-N 239.658 1.554 0 40 BDAB C[C@H](Cc1ccccc1)N/C=C1\CC(=O)NC1=O 100091063 AWIISZGNLGRGGZ-QSARLWQPSA-N 244.294 1.138 0 40 BDAB Cc1cc(CNC[C@H]2CNc3ccnn3C2)no1 58308827 ULWNMZASPYWYRU-JTQLQIEISA-N 247.302 1.011 0 40 BDAB COCC(=O)N(CC(C)C)CC(C)C 59240570 QHYMNCGSBPSKIN-UHFFFAOYSA-N 201.310 1.773 0 40 BDAB CCCNC(=O)C1=CN(C)/C(=C\N=O)C=C1 38169539 LJJVKOFBQDHOLL-YFHOEESVSA-N 221.260 1.506 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@H](O)C2)cc1 12904574 QQIGWRFZHRXNSA-ZDUSSCGKSA-N 233.311 1.846 0 40 BDAB Cc1ccc(-c2n[nH]c([C@H](C)N)n2)cc1 61843921 AVMRBAQMKINRLM-QMMMGPOBSA-N 202.261 1.800 0 40 BDAB Cc1nn(C)c(C)c1OCc1ccon1 84012305 XYJFRCJAUMTDNT-UHFFFAOYSA-N 207.233 1.604 0 40 BDAB CC(C)NS(=O)(=O)c1ccc(F)c(F)c1 7305919 PPUMXXNUJGBKAU-UHFFFAOYSA-N 235.255 1.652 0 40 BDAB CN1CCN(c2ccc(C(N)=S)cc2)CC1 19866560 GYJRSAILKVORJT-UHFFFAOYSA-N 235.356 1.073 0 40 BDAB C[C@@H]1c2ccsc2CCN1CC(N)=O 7878198 ILVJDYHJYOJUSM-SSDOTTSWSA-N 210.302 1.153 0 40 BDAB CCN1CCN(C(=O)c2ccc(C)s2)CC1 16605901 VLYNAUJVRROVGP-UHFFFAOYSA-N 238.356 1.834 0 40 BDAB O=C(NCc1nnc2ccccn12)C1CCCC1 24013676 BKAJIEPTOCFCNK-UHFFFAOYSA-N 244.298 1.536 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccccc1OC 69610816 WRYWHGFAQINJIW-GFCCVEGCSA-N 248.326 1.578 0 40 BDAB COC(=O)c1ccc(OCc2nc(C)no2)cc1 70463063 AYZDPRRIMALKSP-UHFFFAOYSA-N 248.238 1.744 0 40 BDAB Cn1c(C2CC2)nc2cc(CN)ccc21 82592079 IZZYTSSRGLIYNN-UHFFFAOYSA-N 201.273 1.909 0 40 BDAB COC(=O)C(C)(C)CNCc1scnc1C 97081568 XSJUQVLPKRASIP-UHFFFAOYSA-N 242.344 1.740 0 40 BDAB Cc1nnc([C@H](C)N(C)CCCn2ccnc2)o1 95984088 FFQAEMSCSBKNKU-JTQLQIEISA-N 249.318 1.658 0 40 BDAB CCCCn1nccc1-c1nnc(N)s1 408717665 NFBMYCGWHQEZOO-UHFFFAOYSA-N 223.305 1.784 0 40 BDAB C[C@@H]1C[C@H](N[C@@H]2CCN(CC3CC3)C2)CN1C 89920309 RGLPTCLUYOGMCQ-BNOWGMLFSA-N 237.391 1.153 0 40 BDAB c1ccc(C[C@@H]2CN3CCC[C@@H]3CN2)cc1 22028519 FMZYVYGAYTZOHQ-ZIAGYGMSSA-N 216.328 1.665 0 40 BDAB Cc1ccsc1CNCCNC[C@@H](C)O 23254514 KBMAJWIPXKQATR-SNVBAGLBSA-N 228.361 1.117 0 40 BDAB FC(F)(F)c1ccnc(C2CCNCC2)n1 62701798 YPYPPQVTDZINMA-UHFFFAOYSA-N 231.221 1.962 0 40 BDAB in-vitro CCCOc1cccc(CNCCN)c1 38038357 FZIRPZJTMNBMDL-UHFFFAOYSA-N 208.305 1.524 0 40 BDAB C[C@@H]1CCCN(C(=O)CCc2cnn(C)c2)C1 35670735 WCGGWADALIKYQF-LLVKDONJSA-N 235.331 1.611 0 40 BDAB CC(C)CCNc1ccc(C(N)=O)cc1N 35330733 AFEDWWKITLCATA-UHFFFAOYSA-N 221.304 1.826 0 40 BDAB CC(C)[C@H](CON)NC(=O)OC(C)(C)C 32013286 XAXXAKCIZSGSNI-QMMMGPOBSA-N 218.297 1.426 0 40 BDAB CCCC[C@H](CC)[C@@H](O)P(=O)(O)O 31350039 GLYRBOZDGLTONH-YUMQZZPRSA-N 210.210 1.699 0 40 BDAB Nc1cc(CCNC(=O)C(F)(F)F)ccc1O 71405423 XNIFKJSUBYNANC-UHFFFAOYSA-N 248.204 1.195 0 40 BDAB CN(C)c1c(F)cc(C(=O)O)c(F)c1F 72265916 YUKZKWNIHYGTMV-UHFFFAOYSA-N 219.162 1.868 0 40 BDAB Ic1cc2cc[nH]c2nn1 211524310 CXMJDTVQLJEVOR-UHFFFAOYSA-N 245.023 1.563 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccccn1 32941799 QMOFQWFOZQZFSE-NXEZZACHSA-N 247.298 1.182 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)C[C@H]2C=CCC2)C1 62912947 QPEMIKKICBJAFT-GWCFXTLKSA-N 237.299 1.666 0 40 BDAB COCCCNC(=O)C[C@@H](N)c1ccccc1 36926694 BLWIFIOODSNDCP-GFCCVEGCSA-N 236.315 1.229 0 40 BDAB C[C@H](CO)N1CCN(c2ccccc2)CC1 211493791 PPZZAGFNIHFVRI-GFCCVEGCSA-N 220.316 1.189 0 40 BDAB CCOc1ccc(S(=O)(=O)NC)c(C)c1C 72414326 MVFPXEZBVNDKBK-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB COCCNc1nc(Cl)cc(Cl)n1 72221237 AUOQRAIPRXVKOL-UHFFFAOYSA-N 222.075 1.842 0 40 BDAB O=C(O)/C=C/c1cccn1-c1ccccn1 223752020 XYPMWXWUGZCMDU-VOTSOKGWSA-N 214.224 1.970 0 40 BDAB COCCNC(=O)C1(c2ccccc2)CC1 41510063 UPGUTYNRGJMYDS-UHFFFAOYSA-N 219.284 1.481 0 40 BDAB CCCn1c(CCOC)ccc1C(=O)OC 226030276 MKGNLESOWPQKBN-UHFFFAOYSA-N 225.288 1.874 0 40 BDAB CC(C)C(=O)CNC(=O)[C@H](C)c1cccnc1 135127021 VNQLUKUQOJYXNL-SNVBAGLBSA-N 234.299 1.526 0 40 BDAB Cn1cc([C@@H]2CC(O)=Nc3c2cnn3C)cn1 49544842 RRBULKBADCHPLY-QMMMGPOBSA-N 231.259 1.277 0 40 BDAB FC[C@H]1CN(C2CCCC2)CCCO1 334638478 YPXADPFBBYDUBD-NSHDSACASA-N 201.285 1.989 0 40 BDAB CCCn1c(=O)[nH]c2c(Cl)ncnc21 96511297 QAQSHXZIPVCNGW-UHFFFAOYSA-N 212.640 1.183 0 40 BDAB C[C@]1(c2ccccc2)OCCO[C@H]1C(=O)O 96509487 ULBIDKSLVCYASV-CMPLNLGQSA-N 222.240 1.402 0 40 BDAB O=C(O)[C@@H]1CCCN(c2nncn3cccc23)C1 96517288 VCNBBSXNLMYLEW-SECBINFHSA-N 246.270 1.030 0 40 BDAB CC[C@@H](C)[C@@H](N)CN(C)Cc1cn(C)nc1C 96523965 CIECQBFSPNZESK-MFKMUULPSA-N 238.379 1.534 0 40 BDAB N[C@@H]1CCCN(c2nc3cccnc3s2)C1 96515987 MLHFWNHJFPCBLC-MRVPVSSYSA-N 234.328 1.619 0 40 BDAB Cc1nc2c(c(N3CC[C@H](C(=O)O)C3)n1)CCC2 96516893 KKUGJIDQZYCHNQ-VIFPVBQESA-N 247.298 1.185 0 40 BDAB Cc1c(NCc2ccnn2C(F)F)cnn1C 256051657 KBAPBWMASJWQAL-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB CCCn1cc(CNCc2ccn(C)n2)c(C)n1 256050472 FDCZQXCBFHQAOB-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@H](N)C2 256052932 PFWPGTVCPOJKKL-QEYWKRMJSA-N 226.320 1.637 0 40 BDAB C[C@H]1CC[C@@H]1COc1ccc(CO)cn1 256052827 OVFWYWDBMMXAFO-GXSJLCMTSA-N 207.273 1.999 0 40 BDAB CCCCCC(=O)N[C@@H](C(=O)OC)C1CC1 72305457 UYWIKJOYMWEMSO-LLVKDONJSA-N 227.304 1.635 0 40 BDAB COC(=O)[C@@H](N)c1c(C)cc(C)cc1C 37459760 DJDAFKBODCDJLO-NSHDSACASA-N 207.273 1.785 0 40 BDAB in-vitro CCNC(=O)Nc1cccc(C(=O)O)c1C 61857457 DHKVUFZCBQDZRX-UHFFFAOYSA-N 222.244 1.835 0 40 BDAB Nc1ccn2cc(-c3ccccc3)nc2n1 90600989 HFVSHOVBIODWDY-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB Cc1cc(F)ccc1C(=O)N(C)CCO 96485330 HSKUDTGVOLSIFT-UHFFFAOYSA-N 211.236 1.198 0 40 BDAB FC(F)(F)C1CCN(CCn2nccn2)CC1 825676987 CXADAFZSGXZXGN-UHFFFAOYSA-N 248.252 1.552 0 40 BDAB O=C(O)/C=C\c1ccc(/C=C\C(=O)O)s1 33380920 FHZOVGZTZSYHJD-GLIMQPGKSA-N 224.237 1.944 0 40 BDAB CCc1cc(C(=O)N2CCOCC2)cs1 13331095 DLVHCPQWHYCNSZ-UHFFFAOYSA-N 225.313 1.783 0 40 BDAB CCN(CC)c1ncc(C(=O)OC)c(C)n1 13638893 JRKYUYUYIFWMFE-UHFFFAOYSA-N 223.276 1.418 0 40 BDAB NC(=O)Cc1ccc(NC(=O)C2CC2)cc1 13715616 XJSWVBXFLNAEMW-UHFFFAOYSA-N 218.256 1.063 0 40 BDAB CCCNC(=O)COc1cccc(N)c1 19280736 YDPQWHOPLJYPRO-UHFFFAOYSA-N 208.261 1.174 0 40 BDAB COc1ccccc1NC(=O)[C@H]1CCCNC1 19409394 SMFQDHOZSBZMPK-JTQLQIEISA-N 234.299 1.633 0 40 BDAB CC[C@H](C)[C@H](N)C(=O)N1CCC[C@@H](C)C1 19479150 QYFKHMNKZMJIHM-VWYCJHECSA-N 212.337 1.618 0 40 BDAB CN(C)c1cc(CN)nc(-c2cccnc2)n1 19584487 BMPCRKSQUZCZPS-UHFFFAOYSA-N 229.287 1.063 0 40 BDAB Cn1nc(-c2ccccc2)c(C(=O)O)c1N 201591196 SDPZOJJVYBWMEC-UHFFFAOYSA-N 217.228 1.368 0 40 BDAB c1ccc2c(c1)nnn2OC1CCCC1 1565036 GWMWUQCEIVHCRB-UHFFFAOYSA-N 203.245 1.803 0 40 BDAB Cc1cc(F)ccc1NC(=O)[C@H]1CCC(=O)N1 32994704 DBQYUYGYPAVVMM-SNVBAGLBSA-N 236.246 1.351 0 40 BDAB CCOC(=O)CCC(=O)N1C[C@H]2C[C@H]1CS2 322028157 VFXVBUMLKHSYAL-DTWKUNHWSA-N 243.328 1.046 0 40 BDAB Cc1cc(C(=O)O)ccc1-n1cncn1 50546247 YUXYIVAMDIVYBL-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB in-vitro CC[C@H](C)C(=O)N[C@@H](C(=O)O)C(C)C 22221854 MUZLODJYUUERHJ-JGVFFNPUSA-N 201.266 1.258 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCCNc1cnccn1 40072637 ABTINZUCUCBKCX-LLVKDONJSA-N 246.314 1.361 0 40 BDAB NC[C@H]1CCN(C(=O)Cc2ccccc2)C1 50246150 QODHPVUEPSNBEA-GFCCVEGCSA-N 218.300 1.036 0 40 BDAB in-vitro Cc1csc(CCNC(=O)C2CC2)n1 31848996 JSLWVOCTDZUVPE-UHFFFAOYSA-N 210.302 1.520 0 40 BDAB Cc1occc1C(=O)N1CCC(C(=O)O)CC1 21956314 DVYSPJHBLYQOFV-UHFFFAOYSA-N 237.255 1.525 0 40 BDAB C[Si](C)(C)CCOCN1CCC[C@H](N)C1 1857793432 HFNIGRWUKNIQPA-NSHDSACASA-N 230.428 1.722 0 40 BDAB CC1(C)OC(=O)N(C[C@@H]2CCCO2)[C@]1(C)O 32609 JONCYJRESMMGOE-GZMMTYOYSA-N 229.276 1.105 0 40 BDAB CCOC(=O)Nc1ccc(C(N)=O)cc1 116402 MQLZXPFZFRWKKY-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB COc1ccc2c(c1)CC[C@H]1NCCO[C@@H]21 37405152 YQSJWXYFWHZSEU-OLZOCXBDSA-N 219.284 1.671 0 40 BDAB C[C@H](O)CNc1nc2ccccc2n1C 513007 NOUJLZUHARESEU-QMMMGPOBSA-N 205.261 1.366 0 40 BDAB CC(=O)OC[C@H](OC(C)=O)c1ccccc1 1729713 WCYRXMRSUIXKRC-LBPRGKRZSA-N 222.240 1.854 0 40 BDAB Nc1ccc([C@H]2C=CS(=O)(=O)C2)cc1 2454690 OZXCGZXCFXQKRY-VIFPVBQESA-N 209.270 1.295 0 40 BDAB N[C@@H](CC(=O)O)C(=O)Nc1ccc(Cl)cc1 3881019 IPXMYXBUMMRRQA-QMMMGPOBSA-N 242.662 1.081 0 40 BDAB C[C@H](N)[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 108361372 CABIRYRCSXLJTD-DJLDLDEBSA-N 232.299 1.681 0 40 BDAB COc1ccc(-c2nc3ncccn3c2N)cc1 61957798 RSJSRQQGXJRHAQ-UHFFFAOYSA-N 240.266 1.987 0 40 BDAB O=C(O)[C@@H]1CCCN(Cc2ccncc2)C1 1503183 XYGYEAXXIYGCGG-LLVKDONJSA-N 220.272 1.378 0 40 BDAB COCCNC(=S)Nc1ccccc1CO 3308706 YDKZMLMSSADWNW-UHFFFAOYSA-N 240.328 1.112 0 40 BDAB COCCNC(=O)Nc1c(F)cccc1F 36179577 PXNTXLYMDOSOCB-UHFFFAOYSA-N 230.214 1.733 0 40 BDAB CCOC(=O)C1(NC(=O)COC)CCCCC1 58323920 ODOYWNCVMUWPSX-UHFFFAOYSA-N 243.303 1.015 0 40 BDAB CN(C)C(=O)CNCc1cccc(F)c1 20305657 XZDGMXFUOSQAPG-UHFFFAOYSA-N 210.252 1.004 0 40 BDAB CC(=O)OC[C@H]1C[C@@H]2C[C@@H]1[C@H](OC(C)=O)C2 104125592 BKOAKCPFAVJOOS-WISYIIOYSA-N 226.272 1.527 0 40 BDAB Cc1noc(C)c1C(=O)/N=c1/sccn1C 29649659 HNWNISDHLSUYLG-ZHACJKMWSA-N 237.284 1.433 0 40 BDAB Cc1cc(C)n(-c2ccc(C(=N)N)cn2)n1 19441821 FBELHNGFKZMHPL-UHFFFAOYSA-N 215.260 1.168 0 40 BDAB CO[C@@H](C)CN1C(=O)c2ccccc2C1=O 39404089 OBIMCHORYGENHS-QMMMGPOBSA-N 219.240 1.318 0 40 BDAB Cc1cc(C(=O)N(C)Cc2ccncc2C)[nH]n1 71524626 AVFBNVAAZFYWRR-UHFFFAOYSA-N 244.298 1.694 0 40 BDAB CCOc1nc(N2CCOCC2)sc1C=O 14000124 IENDZCQSZCOZJK-UHFFFAOYSA-N 242.300 1.191 0 40 BDAB CCCc1cc(N)n(-c2ccccn2)n1 26512239 GFGZIBSHQYCWLN-UHFFFAOYSA-N 202.261 1.802 0 40 BDAB O=C(O)[C@H]1CSC(c2ccncc2)=N1 19735676 RXOSZQRLNYGARB-SSDOTTSWSA-N 208.242 1.028 0 40 BDAB COc1ccc(NC(=O)N(C)CCO)cc1 5965582 QDNJSOXCVIAYQA-UHFFFAOYSA-N 224.260 1.151 0 40 BDAB biogenic CCCn1nccc1C(=O)NCCCOCC 28222407 RRKTWTSRGLDSNK-UHFFFAOYSA-N 239.319 1.450 0 40 BDAB COC(=O)/C=C(\NC(C)=O)c1ccccc1 113276482 MHZDCUVUBSLVDC-FLIBITNWSA-N 219.240 1.337 0 40 BDAB C[C@H](NC(=O)C1CCC1)C(=O)OCC(C)(C)C 71803641 CIRRRNPIOGVGFO-VIFPVBQESA-N 241.331 1.881 0 40 BDAB CC(C)(C)OC(=O)c1nc(C(=O)O)c(N)s1 71863601 PLACCPBQGUANTG-UHFFFAOYSA-N 244.272 1.379 0 40 BDAB Cc1cc(N)nc(SCCCCCO)n1 72058064 PZVJPFOEOZMPFB-UHFFFAOYSA-N 227.333 1.622 0 40 BDAB Cc1cccc2c1CCN(CC(=O)O)C2 82791256 WRFSCBGNEQVRCM-UHFFFAOYSA-N 205.257 1.438 0 40 BDAB Cc1nc(NC(=O)c2ccsc2)n(C)n1 97374251 PXIRACCVFPQWQC-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB CC(C)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)C 84409929 CBKQBZQIVBUQDY-UWVGGRQHSA-N 242.363 1.698 0 40 BDAB CCC[C@]1(C)NC(=O)N(CCOCC)C1=O 95350395 UUHKCMGADRNFHM-NSHDSACASA-N 228.292 1.134 0 40 BDAB C[C@@H]1COc2ccccc2N1C(=O)[C@@H]1CCOC1 98015961 DZQLZYCNHAEUFH-GHMZBOCLSA-N 247.294 1.837 0 40 BDAB Cc1ccc(C(=O)NCc2ccoc2)c(=O)[nH]1 75119873 QJNZRWNYCCVZGG-UHFFFAOYSA-N 232.239 1.206 0 40 BDAB O=C(O)c1ccnc(-c2ccccc2)n1 25493196 RBPXFHFYDRRIJQ-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB COC(=O)[C@H]1CC[C@@H](c2ccccc2)NC1 215438924 AASKKLGNFGJCHU-RYUDHWBXSA-N 219.284 1.900 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCCO1 39091328 TUTGTZBYOSJTAL-MRVPVSSYSA-N 201.266 1.690 0 40 BDAB CC(C)S(=O)(=O)Cc1ccc(C(=O)O)o1 37684817 NFUMAAICXZRSGL-UHFFFAOYSA-N 232.257 1.301 0 40 BDAB Cc1n[nH]c(NCc2ccccc2F)n1 35684099 WCBBSPCHGBFXNP-UHFFFAOYSA-N 206.224 1.864 0 40 BDAB c1nnc(Nc2cncc([C@H]3CCCN3)n2)s1 72376511 WJXYOVIUIFXBBY-SSDOTTSWSA-N 248.315 1.496 0 40 BDAB CN[C@H](C(N)=O)c1ccc(Cl)cc1Cl 37869965 NXKSOKIBHWIFJF-QMMMGPOBSA-N 233.098 1.739 0 40 BDAB CN(C(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)C 38530100 UFZXJCRZPKUAAJ-MRVPVSSYSA-N 244.335 1.926 0 40 BDAB CC(=O)N1CCC[C@H]1c1cncc(N(C)C)n1 72187653 DMQUHIOYGMPCDD-NSHDSACASA-N 234.303 1.226 0 40 BDAB COc1cc(C[C@@H](N)CC(=O)O)cc(OC)c1 75953943 NYWMELQPAXCYSJ-SECBINFHSA-N 239.271 1.048 0 40 BDAB CCOC(=O)c1c(N)ncn1-c1cccc(F)c1 71405168 YABHDDUTSDLCIW-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB CCOC(=O)[C@H](C1CCCC1)S(=O)(=O)CC 217770057 WNAYGVZBPFTFPB-JTQLQIEISA-N 248.344 1.543 0 40 BDAB COc1ccccc1-c1cnn(C)c1N 42413645 CEENXINFXFDREE-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB CC[C@H](NC(=O)c1cnn[nH]1)c1cccs1 48941631 GYLYOAHJFXRBHW-ZETCQYMHSA-N 236.300 1.747 0 40 BDAB C[C@H]1COCCN1Cc1nnc(-c2ccco2)o1 48302932 HOTLIRIDMQHEOI-VIFPVBQESA-N 249.270 1.550 0 40 BDAB CCOc1cccc([C@@](C)(C(=O)O)N(C)C)c1 85393915 TWELXJWMQQDGHD-ZDUSSCGKSA-N 237.299 1.947 0 40 BDAB C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 40443116 ADHBFIMXBSFQLJ-IUCAKERBSA-N 215.293 1.624 0 40 BDAB O=c1[nH]nc(O)n1-c1ccc(Cl)cc1Cl 85388923 PJMABLJNYHTUAX-UHFFFAOYSA-N 246.053 1.573 0 40 BDAB CSc1nc(Cl)c(CN)c(Cl)n1 44068861 ZYBSOUNRTOITPG-UHFFFAOYSA-N 224.116 1.964 0 40 BDAB COC(=O)c1ccc(C2OCCO2)s1 43210335 KXBJQBFYUYSHPW-UHFFFAOYSA-N 214.242 1.580 0 40 BDAB C[C@]1(C(=O)NC[C@@]2(C)CCCS2)CCNC1 87796592 RLPSCSJJMHGOPP-NWDGAFQWSA-N 242.388 1.388 0 40 BDAB COc1ccc(Br)nc1C#N 140701065 FREQJRIMGDBMEJ-UHFFFAOYSA-N 213.034 1.724 0 40 BDAB O=c1ccc2cnn(-c3ccc(F)cc3)c2[nH]1 95096592 QZSCSNULIAACKW-UHFFFAOYSA-N 229.214 1.853 0 40 BDAB CN(Cc1ccccc1)CC(F)(F)C(=O)O 90502393 YGGZLMKMZYHUKA-UHFFFAOYSA-N 229.226 1.838 0 40 BDAB O=C1CCC2(CCNCC2)N1Cc1cccnc1 96228315 NVRLLFXGFXJHOH-UHFFFAOYSA-N 245.326 1.326 0 40 BDAB CON(C)C(=O)c1cncc2c1CCCC2 252487863 ICYDHNNJZOSJNP-UHFFFAOYSA-N 220.272 1.594 0 40 BDAB C[C@H](C(=O)O)n1cc(COc2ccccc2)nn1 256054933 YKOOLUIOYWVFBY-SECBINFHSA-N 247.254 1.503 0 40 BDAB CNC(=O)c1ccnc(OCC2CC2)c1 253399689 JUJIDYQZINYJGJ-UHFFFAOYSA-N 206.245 1.230 0 40 BDAB Cc1ccc([C@@H](C)N(C)C(=O)CC(N)=O)c(C)c1 266778880 BXVDCPOLIZFXSM-LLVKDONJSA-N 248.326 1.698 0 40 BDAB COC(=O)[C@H](C)N1CCc2sccc2C1 50499367 WGGKJHDWUCHACR-QMMMGPOBSA-N 225.313 1.668 0 40 BDAB C[C@H](NCc1cnn(C)c1)[C@H]1CCCO1 20208209 USQUVBMWKWWGMU-GXSJLCMTSA-N 209.293 1.077 0 40 BDAB NC(=O)c1nc(Br)cs1 95761064 BZULRTZCBCPPKA-UHFFFAOYSA-N 207.052 1.005 0 40 BDAB COc1cc(OC)cc(C(=O)COC(C)=O)c1 575358030 CLYFTRJJHOUCBO-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB CN1Cc2ccnn2[C@H](CCN2CCCC2)C1 585112990 ZOVOAWKHNZSQPQ-CYBMUJFWSA-N 234.347 1.356 0 40 BDAB CCCCOC(=O)CNC(=O)C1CCC1 71853918 FASDKMWXTKWEHQ-UHFFFAOYSA-N 213.277 1.246 0 40 BDAB O=C(C[C@@H]1C=CCC1)NCc1nnc2n1CCC2 40481229 CFGMKQYFRCDKHQ-SNVBAGLBSA-N 246.314 1.197 0 40 BDAB CC(C)=CC(=O)Nc1cnn(CCN(C)C)c1 61646926 LTDMKIVIHOMBEA-UHFFFAOYSA-N 236.319 1.349 0 40 BDAB CCc1ccc(O)c(NC(=O)Cn2ccnn2)c1 89284655 DUMKFFRLDHVCEC-UHFFFAOYSA-N 246.270 1.185 0 40 BDAB Cc1cccc(N(C)Cc2nccn2C)n1 97163233 RCZZGPZVXRNZHK-UHFFFAOYSA-N 216.288 1.760 0 40 BDAB O=C(NCCc1nnc2n1CCC2)C1CCCC1 42502653 LFSBPINCJFKRMN-UHFFFAOYSA-N 248.330 1.073 0 40 BDAB Cc1nnsc1C(=O)N1Cc2cccnc2C1 560449499 BZDJXOKWUJVTRG-UHFFFAOYSA-N 246.295 1.398 0 40 BDAB CC(C)[C@H]1CN(C)CCN1CC1=CCCOC1 97139318 QSMDVCGUNQJQRT-CQSZACIVSA-N 238.375 1.605 0 40 BDAB COc1ccc(-c2cc(C=O)n[nH]2)cc1OC 20270493 GQQBCBRXQYBBGR-UHFFFAOYSA-N 232.239 1.906 0 40 BDAB CC[C@@H](NC1CSC1)[C@@H](O)C(F)(F)F 393683856 LDDWIDKIDDEPPS-RNFRBKRXSA-N 229.267 1.393 0 40 BDAB CCOC(=O)[C@H]1C(=O)O[C@H]2CCCC[C@@H]21 5082826 MXKOJJODGLGIMV-CIUDSAMLSA-N 212.245 1.281 0 40 BDAB CCc1ccc(C(=O)NCC(=O)O)cc1 15304556 WJKVLAPOIPKPTC-UHFFFAOYSA-N 207.229 1.063 0 40 BDAB CS(=O)(=O)N1CCc2cc3ccccc3nc21 15841783 LJDJZHSUPZGPBL-UHFFFAOYSA-N 248.307 1.557 0 40 BDAB c1ccc2c(c1)CCN(NCCN1CCCC1)C2 19167162 JTLGQLWDFJJXAM-UHFFFAOYSA-N 245.370 1.645 0 40 BDAB O=C(O)c1cc[nH]c(=O)c1OCc1ccccc1 205632704 YHFQKAMMEOBQAF-UHFFFAOYSA-N 245.234 1.652 0 40 BDAB CCCCC(=O)N[C@H]1CCNC2(CCC2)C1 36257729 ZGODMVBECSEQBZ-NSHDSACASA-N 224.348 1.968 0 40 BDAB O=C1CCCN1c1cccc(N2CCCC2=O)c1 3158450 DUFFVVTVLFMRPY-UHFFFAOYSA-N 244.294 1.940 0 40 BDAB CC(=O)c1cccc(O[C@H](C)C(=O)NC2CC2)c1 20297756 QESRETWQVUXKPK-SNVBAGLBSA-N 247.294 1.935 0 40 BDAB CC(C)c1noc(CCC(=O)N2CCCC2)n1 40513842 UFKVVQQDLIMQLL-UHFFFAOYSA-N 237.303 1.748 0 40 BDAB CCc1nnc(SCc2ccccc2)n1N 305900 WFGWSYBRHXRDED-UHFFFAOYSA-N 234.328 1.847 0 40 BDAB C[C@H](NC(=O)c1ccc(O)nn1)c1ccncc1 22621784 WNXMFCCIRLQKII-QMMMGPOBSA-N 244.254 1.068 0 40 BDAB CN(C(=O)OC(C)(C)C)C1CCS(=O)CC1 104195248 KCWJCVQXRPPIAB-UHFFFAOYSA-N 247.360 1.764 0 40 BDAB CNC(=O)C(=O)Nc1cc(Cl)ccc1OC 2856610 WEAQMRUYNDRQOC-UHFFFAOYSA-N 242.662 1.033 0 40 BDAB O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3 265451 JYIJIIVLEOETIQ-XUXIUFHCSA-N 248.370 1.872 0 40 BDAB biogenic,in-vitro C[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)c1ccccc1 37517191 FNTNSZPLICLPHV-LSJOCFKGSA-N 233.267 1.585 0 40 BDAB CCc1nc(Cn2cc(C(N)=O)cn2)cs1 79106813 XGXGHUPNPYTQPW-UHFFFAOYSA-N 236.300 1.049 0 40 BDAB Cc1ccc2c(c1)N(CCC(=O)O)C(=O)[C@@H](C)O2 4385280 RZRCGFNZSARKCN-SECBINFHSA-N 249.266 1.584 0 40 BDAB COC(=O)c1ccc2c(c1)[C@H](CN)CCC2 34361004 MVOKZEPYCPVZGX-NSHDSACASA-N 219.284 1.852 0 40 BDAB CCOC(=O)[C@@H]1C(=O)N[C@H](C)[C@H]1c1ccccc1 6576949 WVWCPWNZJHBXJB-USWWRNFRSA-N 247.294 1.468 0 40 BDAB CCc1cc(O)n2nc([C@@H]3CCCNC3)cc2n1 100227220 SGHDFLICDVKCCP-SECBINFHSA-N 246.314 1.464 0 40 BDAB Cc1ccc(Cc2nnc(N)o2)cc1C 34936071 BZAJXXDOWLJHGI-UHFFFAOYSA-N 203.245 1.859 0 40 BDAB in-vitro O=C(OCc1ccccc1)C1=COCCO1 3256078 RBRIWVDPOCRHNC-UHFFFAOYSA-N 220.224 1.618 0 40 BDAB CC(C)c1ccc(-n2cc(CO)nn2)cc1 52221295 VSWCMABBDZORTR-UHFFFAOYSA-N 217.272 1.883 0 40 BDAB Cc1cccc([C@@H]2CNC[C@@H]2C(=O)O)c1 56958612 UDNDGSKOCKZZPN-QWRGUYRKSA-N 205.257 1.383 0 40 BDAB O=C1CN(c2cccc3ccccc23)C(=O)N1 35668654 JDFDXIXNVHFUTN-UHFFFAOYSA-N 226.235 1.896 0 40 BDAB C[C@H]1CCCN(C(=O)N2CC[C@@H](C(=O)O)C2)C1 62134768 JEAZIXDLUHZVNH-VHSXEESVSA-N 240.303 1.245 0 40 BDAB Fc1ccc(CCN2CCNCC2)cc1F 35874643 DUYKKJIQVQCWLS-UHFFFAOYSA-N 226.270 1.413 0 40 BDAB CC(C)(C)CC(=O)NCCCn1cccn1 27928676 ZPZVICMSOCKDNK-UHFFFAOYSA-N 223.320 1.826 0 40 BDAB CNC[C@@H](OC)c1ccc(OC)cc1OC 62711456 RPUYBMBPOGKNEI-GFCCVEGCSA-N 225.288 1.611 0 40 BDAB F[C@@H]1CCNC[C@@]12CCN(Cc1ccncc1)C2 107244600 PAYRGVYUQFNYRC-ZIAGYGMSSA-N 249.333 1.605 0 40 BDAB C[C@](N)(CO)c1cccc(C(F)(F)F)c1 38124554 PSTGWKXZTJABFG-VIFPVBQESA-N 219.206 1.872 0 40 BDAB COc1cc(CN)ccc1OCCN(C)C 11886905 NVNKSCOESHKPSQ-UHFFFAOYSA-N 224.304 1.094 0 40 BDAB in-vitro O=C(c1ccco1)N(C[C@@H]1CCOC1)C1CC1 46936608 UBYKFAOOACPQQV-JTQLQIEISA-N 235.283 1.921 0 40 BDAB Cc1cccnc1NC(=O)CCc1cnn(C)c1 48625599 YQBVEWJMBHASGO-UHFFFAOYSA-N 244.298 1.695 0 40 BDAB CNCC(=O)Nc1cccc2ncccc12 19507806 GPDJZSDHIXJKBT-UHFFFAOYSA-N 215.256 1.393 0 40 BDAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCOC1 49340620 NLQHDMTULAHDGB-JTQLQIEISA-N 249.266 1.068 0 40 BDAB Cc1cccc(NC(=O)c2c[nH]nc2N)c1 9238197 FLXKXUVRYODMLL-UHFFFAOYSA-N 216.244 1.553 0 40 BDAB CC(C)(N)CN1CCN(c2ccccc2)CC1 19685458 VHBCSGDLYUIWQW-UHFFFAOYSA-N 233.359 1.546 0 40 BDAB CNC(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1 65594258 OYGKPMRJYFLNRI-RUDMXATFSA-N 244.294 1.338 0 40 BDAB O=C(O)CN1CCCN(c2ccccc2)C1=O 15414025 NBJVCTZPIZPZCJ-UHFFFAOYSA-N 234.255 1.403 0 40 BDAB COC[C@H](C)NS(=O)(=O)c1cccs1 7376887 QBBXIZFDTTYZKO-ZETCQYMHSA-N 235.330 1.061 0 40 BDAB CC(=O)C=C1C(=O)N(C)c2ccccc21 19909631 CZKBLHCEDVWPRN-UHFFFAOYSA-N 201.225 1.635 0 40 BDAB O=C1c2ccccc2C(=O)N1C[C@@H]1CCCCO1 8537359 IDAYMXHYIAZLPV-JTQLQIEISA-N 245.278 1.852 0 40 BDAB OCCn1ccnc1-c1ccc(O)cc1 82736703 FZPPYVYVMXPOTK-UHFFFAOYSA-N 204.229 1.248 0 40 BDAB OCCCc1cn2ncnc2nc1C(F)(F)F 8925726 YUOJYKRKNSCQNJ-UHFFFAOYSA-N 246.192 1.068 0 40 BDAB COc1ccccc1[C@H]1CCCN1C(=O)CN 83906193 JDJHKVWINAJDJH-LLVKDONJSA-N 234.299 1.317 0 40 BDAB CC(C)(C)OC(=O)N1CC([C@H]2CCC2=O)C1 95836167 FKWFHNQBVDSXKX-SECBINFHSA-N 225.288 1.832 0 40 BDAB Cc1ccnc(N2CCC[C@@H]3CN(C)CC[C@@H]32)n1 89701911 KFZXUQOAMHIKAQ-OLZOCXBDSA-N 246.358 1.706 0 40 BDAB FC(F)Cn1ccc(Br)n1 306440610 IDEHKHIQJWCCGA-UHFFFAOYSA-N 211.009 1.911 0 40 BDAB CNC(=O)c1ccc2sc(C)nc2c1 408979724 RWFHPKKQQNFSGP-UHFFFAOYSA-N 206.270 1.964 0 40 BDAB CC(=O)O[C@H](C(=O)OC(C)(C)C)C(C)C 37630363 MCHRBOFYIGYFPP-VIFPVBQESA-N 216.277 1.916 0 40 BDAB Nc1ncc2c(n1)C[C@H](C(F)F)CC2=O 217648611 PXRYADGXKNQEKW-BYPYZUCNSA-N 213.187 1.069 0 40 BDAB CC(C)(C)c1ccc(=O)n(Cc2ccccn2)n1 154572425 ZAEHDDUFYVOCBW-UHFFFAOYSA-N 243.310 1.984 0 40 BDAB CC[C@@H](O)c1ccc(N2CCNCC2)nc1C 72224623 KJWONUUKNUOBQB-GFCCVEGCSA-N 235.331 1.243 0 40 BDAB NC[C@@H](N)c1ccc(Br)cc1 35677138 SICBHEQTGNGHHL-MRVPVSSYSA-N 215.094 1.408 0 40 BDAB CCCCOC(=O)N[C@H](C(=O)O)C1CC1 71618862 YSJDCYTYDTYLJP-QMMMGPOBSA-N 215.249 1.376 0 40 BDAB NC[C@@H](CO)C1(N2CCCCC2)CCCCC1 72210382 NLYYVFLHYCIAEN-ZDUSSCGKSA-N 240.391 1.742 0 40 BDAB CC[C@@H](O)c1cnc(N2CCNCC2)c(C)c1 72222536 FKOJRGLBTFCJRB-GFCCVEGCSA-N 235.331 1.243 0 40 BDAB C[C@H](c1cnccn1)N(CC(=O)O)C1CC1 79435981 FWNSOHYLRDWJGN-MRVPVSSYSA-N 221.260 1.087 0 40 BDAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccccn1 71287676 NRVDFMSOFBOUBQ-IUCAKERBSA-N 234.255 1.377 0 40 BDAB OCCOC[C@H]1CCCN(Cc2ccccc2)C1 79390545 QRSIIMZBNQMNLA-HNNXBMFYSA-N 249.354 1.908 0 40 BDAB Cc1ccc(-n2nc(C)c(C(N)=O)n2)c(C)c1 48387308 PRAKJXSJHJTYSO-UHFFFAOYSA-N 230.271 1.291 0 40 BDAB COc1ccccc1CCCN1CCCNCC1 41301834 MOGFSSVMANUHQG-UHFFFAOYSA-N 248.370 1.923 0 40 BDAB CC(=O)NCC1CCN([C@@H]2CCSC2)CC1 225566701 FMZAUAZJZOZGMX-GFCCVEGCSA-N 242.388 1.340 0 40 BDAB Cc1nnn2c(Br)cccc12 82372919 YXWHDALUZVMYLT-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB c1ccc(CN2CCC[C@@H]3CNC[C@H]32)cc1 82369452 ONQYKAILSLKZLP-ZIAGYGMSSA-N 216.328 1.870 0 40 BDAB CNC(=O)C(=O)Nc1ccc(OC(C)C)cc1 42646717 DYXFINDRLLPXPH-UHFFFAOYSA-N 236.271 1.158 0 40 BDAB CC(C)(C)OC(=O)CCNCc1ccccn1 47218973 BHYKHRWQSHLJSO-UHFFFAOYSA-N 236.315 1.903 0 40 BDAB CCOCCCNCc1cnn(C)c1C 86551879 XUDWWOQXAWVTLN-UHFFFAOYSA-N 211.309 1.245 0 40 BDAB Nc1cn(-c2cccc(Br)c2)nn1 86454198 NXWBNMFIUFKMFP-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB Cc1ccoc1[C@@H](O)C1(CN)CCOCC1 85395961 TUSZRUQWIZRKKB-LLVKDONJSA-N 225.288 1.377 0 40 BDAB Cc1cc(Cc2cccc(F)c2F)c(=O)[nH]n1 199773083 YZQDKWLSPNBEJH-UHFFFAOYSA-N 236.221 1.947 0 40 BDAB NC1CCC(OC2CCC(N)CC2)CC1 49588201 SZEWALYSKVMFAD-UHFFFAOYSA-N 212.337 1.543 0 40 BDAB O=C(C1CCC1)N1CCC2(CCNCC2)C1 84497134 ADOAXTMRALWGPX-UHFFFAOYSA-N 222.332 1.389 0 40 BDAB Cn1nnc2cc(C(=O)N3CCCC3)ccc21 82272803 QPKWSPPRHJOUIA-UHFFFAOYSA-N 230.271 1.204 0 40 BDAB CO[C@@H](Cc1cc(C)cc(C)c1)C(=O)O 225038023 URYICLSSRQVEII-NSHDSACASA-N 208.257 1.946 0 40 BDAB COc1cc(N2CCOCC2=O)ccc1C(C)=O 199776675 PDFYBCBHRDDGBM-UHFFFAOYSA-N 249.266 1.261 0 40 BDAB CNCCC1CN(C(=O)OC(C)(C)C)C1 95075966 JYPOMGGAKUODID-UHFFFAOYSA-N 214.309 1.463 0 40 BDAB O=Cc1ccc(OCC2OCCO2)cc1 95733041 HVPPXBNTNCVOKI-UHFFFAOYSA-N 208.213 1.251 0 40 BDAB Cc1n[nH]cc1-c1cncc([C@@H]2CCCNC2)n1 257203176 AOYLJBPZVAGRGT-SNVBAGLBSA-N 243.314 1.642 0 40 BDAB O=S(=O)(NCC(F)(F)F)c1cccs1 298700194 RQJPNEOMLOOPPG-UHFFFAOYSA-N 245.247 1.589 0 40 BDAB O=C(COc1ccc(F)cc1)N1CC(CF)C1 390826754 OZRCKVWTNGBMTN-UHFFFAOYSA-N 241.237 1.632 0 40 BDAB Cc1ccc(OCC(=O)NC2CCCC2)cn1 69771021 VCWNJCXHUGWRRG-UHFFFAOYSA-N 234.299 1.828 0 40 BDAB N=C(N)CN(C(=O)c1ccccc1)C1CC1 68576651 OGHVPIDJPLUMNY-UHFFFAOYSA-N 217.272 1.227 0 40 BDAB in-vitro CCNC(=O)NCc1cccc(CN(C)CC)c1 49460039 BMYKYZBHDMQRJY-UHFFFAOYSA-N 249.358 1.957 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](N)C2(CCC2)C1 82359773 LAGSKIGKSYCEMD-VIFPVBQESA-N 226.320 1.735 0 40 BDAB Cc1cccc(CNc2cnn(C)c2)n1 86779805 PCJCVFXFEBAYOT-UHFFFAOYSA-N 202.261 1.736 0 40 BDAB CC[C@H](c1ccccc1)[S@](=O)CC(N)=O 95411029 JFLLMFIOIWCOND-BMIGLBTASA-N 225.313 1.372 0 40 BDAB CC(C)CN1CCN(c2nccs2)CC1 58005431 QINBNKKHWIFYPO-UHFFFAOYSA-N 225.361 1.921 0 40 BDAB CCOC(=O)[C@H](N)Cc1ccc(OC)cc1 61892900 GRDSNVUGGUKPKE-LLVKDONJSA-N 223.272 1.128 0 40 BDAB COC[C@H](O)CN(C)[C@@H]1CCC[C@@H]1SC 76147292 CDPMAKQXGFJHBI-MXWKQRLJSA-N 233.377 1.210 0 40 BDAB C[C@H]1[C@@H](C)N(CC2CCC2)CCS1(=O)=O 89920002 WFQHYLPWIRZCQN-ZJUUUORDSA-N 231.361 1.294 0 40 BDAB CC(=O)NC1CCN([C@@H]2CCSC2)CC1 1255279357 KGNBFLIXBXXAPO-LLVKDONJSA-N 228.361 1.092 0 40 BDAB C[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C 138671794 XQHMMBUTUOAXHP-ZETCQYMHSA-N 217.265 1.717 0 40 BDAB Nc1nnnn1Cc1ccc(Cl)cc1Cl 5567914 FFBGRVSFWKNAJE-UHFFFAOYSA-N 244.085 1.610 0 40 BDAB CC1(C)O[C@H]2C[C@H]3COC(=O)[C@@H]3C[C@@H]2O1 5742089 VVNCWBKXDNMJJQ-KZVJFYERSA-N 212.245 1.090 0 40 BDAB COc1cccc2cc(C=O)c(=O)[nH]c12 11956094 HDBFWZOTYSMEEZ-UHFFFAOYSA-N 203.197 1.349 0 40 BDAB Nn1cc(-c2ccc(Br)cc2)nn1 16429596 SMTBEFNQQMYUHK-UHFFFAOYSA-N 239.076 1.421 0 40 BDAB COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 16216315 DTCXRZSZRPDNEY-OLZOCXBDSA-N 249.310 1.729 0 40 BDAB NC(=O)c1c[nH]nc1NC(=O)Nc1ccccc1 16489588 KZGASCUCHWISOB-UHFFFAOYSA-N 245.242 1.153 0 40 BDAB O=C(O)c1ccnc(NCc2ccccn2)c1 19845174 BFUNOTXWSKFEQP-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB COc1cc(/C=C2/N=C(C)OC2=O)ccc1O 1578456 FTJAHFZKFYWEDN-WEVVVXLNSA-N 233.223 1.717 0 40 BDAB COC1CCN(Cc2ccc(C(=O)O)cc2)CC1 36379602 KQAKCRKMIPSWNW-UHFFFAOYSA-N 249.310 1.996 0 40 BDAB in-vitro CCc1nccn1CC1CN(c2ccccn2)C1 2086884421 PZEPBWAZYWFNPD-UHFFFAOYSA-N 242.326 1.977 0 40 BDAB NS(=O)(=O)Cc1ccc(Cl)c(F)c1 50349914 MITQGEKDGAQMSW-UHFFFAOYSA-N 223.656 1.268 0 40 BDAB in-vitro CC(C)CN1C[C@H](C(=O)NC(C)C)CC1=O 52411438 OXEBQLRZGOTXAH-SNVBAGLBSA-N 226.320 1.016 0 40 BDAB O=C(c1cccnc1)n1nnc2ccccc21 2741650 OXIQPWFXUGFDEA-UHFFFAOYSA-N 224.223 1.515 0 40 BDAB CC(C)(NC(=O)c1ccc2c(c1)CCO2)C(=O)O 40910098 PCXJXQSWVDHDPM-UHFFFAOYSA-N 249.266 1.215 0 40 BDAB CCn1nnc(NC(=O)/C=C/c2ccccc2)n1 557821 HHYGHBVSFDAPFH-CMDGGOBGSA-N 243.270 1.345 0 40 BDAB Cc1cccc(C(=O)N2CCC[C@H]2C(=O)O)n1 22218335 CKPCEAKEDUTGRJ-JTQLQIEISA-N 234.255 1.079 0 40 BDAB CC[C@H](C)NC(=O)[C@H]1COc2ccccc2O1 271008 AXMUMLFAYKZKIC-JOYOIKCWSA-N 235.283 1.741 0 40 BDAB CNC[C@H]1CCN(C(=O)COc2ccccc2)C1 71142750 DXIMJIINXDBMOW-GFCCVEGCSA-N 248.326 1.133 0 40 BDAB CCOC(=O)CC1(C)OCC(C)(C)CO1 1566519 MTNKPBYWJDVJMA-UHFFFAOYSA-N 216.277 1.729 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1F 23198332 IAFBGIOZSYTBNH-ZETCQYMHSA-N 239.250 1.129 0 40 BDAB CCCCCC[C@@H]1C[C@H](CO)OC1=O 2105872 IZAZUIQFHDAJRX-NXEZZACHSA-N 200.278 1.881 0 40 BDAB biogenic C[C@@H]1CNC[C@H]1NC(=O)OC(C)(C)C 23508777 BKITXDSDJGOXPN-HTQZYQBOSA-N 200.282 1.119 0 40 BDAB in-vitro NC(=O)Nc1cnn(-c2ccccc2)c1 72295086 OOLLCBXWNZOBAT-UHFFFAOYSA-N 202.217 1.363 0 40 BDAB O=C(NCc1cccs1)c1cnccn1 6334878 XKEORCGFTAIKEW-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB CC(C)(C)NC(=O)Nc1cnsn1 6357273 HQTQEFMHYJUTSI-UHFFFAOYSA-N 200.267 1.458 0 40 BDAB COC(=O)Nc1ccc2c(c1)CCC(=O)N2C 8736281 DDOLLYFSNZXHBW-UHFFFAOYSA-N 234.255 1.774 0 40 BDAB COC(=O)C12CC3C[C@@H](C1)C(N)[C@H](C3)C2 59202736 IXBLQWDWMIYKKE-UFRKCTDVSA-N 209.289 1.313 0 40 BDAB NC(=O)c1cccc(NC(=O)NC2CC2)c1 43717149 OQRVRICXVKWECS-UHFFFAOYSA-N 219.244 1.069 0 40 BDAB COc1ccc(CC[C@](C)(N)C(=O)O)cc1 37846553 BWILITINEJQGMS-LBPRGKRZSA-N 223.272 1.430 0 40 BDAB N[C@@H](CCc1ccc(Cl)cc1)C(=O)O 57939256 AQUBLNVPEAFNGD-VIFPVBQESA-N 213.664 1.685 0 40 BDAB O=C(c1ccoc1)N1CCC2(CC1)OCCO2 28023993 ICHBYDUYWJZKTD-UHFFFAOYSA-N 237.255 1.259 0 40 BDAB CNC[C@H]1C[C@@H]1c1ccc2c(c1)CCO2 54588835 NLTVUVKDKUBQBA-VXGBXAGGSA-N 203.285 1.944 0 40 BDAB O=C(O)c1ccc(NC2CCOCC2)nc1 36319976 FAIWFPHQIOBPFQ-UHFFFAOYSA-N 222.244 1.371 0 40 BDAB C[C@H](C(N)=O)N(C)CCCOc1ccccc1 29852865 HYQBCBAMNZXWPN-LLVKDONJSA-N 236.315 1.261 0 40 BDAB Cc1cccc(-n2cc(C(=O)O)nn2)c1C 20216559 WSCYZEXBYKHPTD-UHFFFAOYSA-N 217.228 1.582 0 40 BDAB O=C(NCc1cccc(O)c1)c1ccc[nH]c1=O 38032173 VQZDCORPTOCEQZ-UHFFFAOYSA-N 244.250 1.011 0 40 BDAB C[C@@H](O)CNC(=O)c1cccc(Cl)c1 12919882 ANJMJFXBEFUUJP-SSDOTTSWSA-N 213.664 1.451 0 40 BDAB Nn1cnc2c([nH]c3ccc(Cl)cc32)c1=O 4109595 YTJRLYYBVGFTOY-UHFFFAOYSA-N 234.646 1.245 0 40 BDAB COC[C@@H]1CN(Cc2sccc2C)CCO1 93528614 RUYGVTVHAJKNPZ-NSHDSACASA-N 241.356 1.904 0 40 BDAB CCOC[C@@H]1CNCc2cn(CC)nc21 306141852 WIJPZPNFZUUZPK-JTQLQIEISA-N 209.293 1.126 0 40 BDAB CCOc1ccc([C@@H](C)NS(C)(=O)=O)cc1 14229427 JALBNADJLRYYIQ-SECBINFHSA-N 243.328 1.696 0 40 BDAB NC(=O)[C@H]1CCCC[C@H]1NCc1ccccc1 97113844 WSHSBIGTBPXKGQ-QWHCGFSZSA-N 232.327 1.820 0 40 BDAB CSc1snc(Cl)c1C(N)=O 5746823 MXYNXIAWXQSRLR-UHFFFAOYSA-N 208.695 1.617 0 40 BDAB c1ccc(CN[C@H]2CN3CCC2CC3)cc1 19862372 BMCRQEPTJNQZST-AWEZNQCLSA-N 216.328 1.870 0 40 BDAB Cc1nc2[nH]nc(N)c2cc1Br 80441510 FSCVFKIHSUSHBF-UHFFFAOYSA-N 227.065 1.611 0 40 BDAB in-vitro CN(C)C(=O)c1ccc(Br)cn1 15809744 KQRHFAPOFNDZHY-UHFFFAOYSA-N 229.077 1.546 0 40 BDAB in-vitro CCCCNC(=O)CSc1nnc(N)s1 7535415 TUVASLVQRNXGMX-UHFFFAOYSA-N 246.361 1.129 0 40 BDAB COCOc1ccc(Br)cc1CO 83749062 OBYXRMBHEBBNNW-UHFFFAOYSA-N 247.088 1.924 0 40 BDAB COCc1ccc(C(=O)N2CCOCC2)cc1 8041025 MMQHZZMORGHPPN-UHFFFAOYSA-N 235.283 1.305 0 40 BDAB O=C(O)CCCNC(=O)NC1CCCCC1 8754389 WSVFRGGLURJIMG-UHFFFAOYSA-N 228.292 1.483 0 40 BDAB in-vivo CC(C)[C@@H](NC(=O)C[C@H]1CCCCO1)C(=O)O 95030912 QLRJZDYMAMRRQF-MWLCHTKSSA-N 243.303 1.171 0 40 BDAB Cc1nc2nc(-c3ccco3)nn2c(O)c1C 8828752 VKISAPUNTDZPCU-UHFFFAOYSA-N 230.227 1.707 0 40 BDAB CC[C@@H](N)C(=O)Nc1cc(C)ccc1O 87049728 SPQFRWGSHAZOIH-MRVPVSSYSA-N 208.261 1.376 0 40 BDAB COC(=O)c1ccc(N(C)C2CCC2)nn1 95408846 VUPFYLOOJBJMLC-UHFFFAOYSA-N 221.260 1.252 0 40 BDAB CC(C)(C)OC(=O)N1CCC(CO)=C(F)C1 95626822 WXALFFNXYAHRTQ-UHFFFAOYSA-N 231.267 1.843 0 40 BDAB COc1ccc2c(c1)CC=C(C(=O)O)C2 75604239 MSHBWRSHOIMMSG-UHFFFAOYSA-N 204.225 1.805 0 40 BDAB COc1ccc(CN[C@H](C(=O)O)C(C)C)cc1 35391175 SJNGWCBEDGYKFD-LBPRGKRZSA-N 237.299 1.894 0 40 BDAB biogenic Cc1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1 34776452 ACABARVIRZLTTK-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB CCOC(=O)NCCCCNC(=O)OCC 1668632 BHIJTTOVTIAITI-UHFFFAOYSA-N 232.280 1.259 0 40 BDAB biogenic CC(=O)CC(=O)c1ccc2c(c1)OCCO2 3984956 YTYVRFQEADAYAE-UHFFFAOYSA-N 220.224 1.620 0 40 BDAB biogenic Cn1cc([C@H](NCc2ccccc2)C(=O)O)cn1 37952440 FDLRNYYWASGOSQ-LBPRGKRZSA-N 245.282 1.336 0 40 BDAB CC(C)CNc1ccc(C(N)=O)cc1N 35330642 LBDOSZNIZUBPFL-UHFFFAOYSA-N 207.277 1.436 0 40 BDAB Cn1c(C(=O)O)cc2cnc(Cl)cc21 215084674 NNCGDJFKBXARPH-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1Cl 73667108 DMMRZGWLXKRLOX-QMMMGPOBSA-N 248.735 1.513 0 40 BDAB N[C@@H](CC(=O)O)c1cc(Cl)ccc1F 31775977 WIEOHPMBFBMOAD-QMMMGPOBSA-N 217.627 1.954 0 40 BDAB CNc1cccc([C@H]2CCCN2CCO)n1 72381342 RRTIGWSJIGOGMS-LLVKDONJSA-N 221.304 1.253 0 40 BDAB CNC(=O)C(C)(C)Oc1ccc(F)cc1 32675606 ODEWCDYKMZKFNK-UHFFFAOYSA-N 211.236 1.729 0 40 BDAB O=C(O)CN[C@@H]1CCCN(Cc2ccccc2)C1 34963079 NMTXULXNXYFWHA-CYBMUJFWSA-N 248.326 1.325 0 40 BDAB N[C@H](CO)Cc1ccc(Cl)c(Cl)c1 44463712 SDQHHIMPZYXBMS-ZETCQYMHSA-N 220.099 1.856 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CCCNCC2)c1 41298002 ZLUFKHYFWYWDBD-UHFFFAOYSA-N 246.354 1.668 0 40 BDAB O=C(Cc1ccccc1F)N1CCCOCC1 336481201 CSFSRRDOUCTFQO-UHFFFAOYSA-N 237.274 1.617 0 40 BDAB CC[C@@H](NC1CS(=O)(=O)C1)C(C)(C)C 389297310 HCOOCXHTBYQIIY-SECBINFHSA-N 219.350 1.198 0 40 BDAB Cc1cc(CNc2ccn(C)n2)n(C)n1 86780756 FAQBEAQLVJNDSP-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2NC=C[C@H]21 228931788 FHYMBTSBUBUOJC-RKDXNWHRSA-N 210.277 1.481 0 40 BDAB NCCCCCS(=O)(=O)c1ccccc1 82789722 OFXOECVAVANOEP-UHFFFAOYSA-N 227.329 1.589 0 40 BDAB O=C(O)c1cnccc1OC(F)(F)F 98213581 YWPXANFVHINZQX-UHFFFAOYSA-N 207.107 1.678 0 40 BDAB O=C1N[C@]2(CCCNC2)Nc2ccc(F)cc21 96516598 PKIWUMFAPFBZAB-LBPRGKRZSA-N 235.262 1.061 0 40 BDAB CCOC(=O)[C@@H]1CS[C@@H]([C@H]2CC=CCC2)N1 98072887 JSJMOWNYJADTCQ-DCAQKATOSA-N 241.356 1.937 0 40 BDAB CCn1ccc(-c2nc([C@@H]3CCCCN3)no2)n1 96511445 ZNURGACXZOGATD-VIFPVBQESA-N 247.302 1.768 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1cccc(F)c1 96526094 UORXKGYDDZMKEL-UWVGGRQHSA-N 208.236 1.056 0 40 BDAB Cc1cnn2c(C(=O)O)cc(C(F)(F)F)nc12 95098632 FVVPKUNEEAQXPQ-UHFFFAOYSA-N 245.160 1.755 0 40 BDAB c1ncc([C@H]2CO[C@@]3(CCCNC3)C2)cn1 96073488 RSQCPJYHNUVXBA-PWSUYJOCSA-N 219.288 1.103 0 40 BDAB CCOC(=O)n1[nH]c(=O)c2cc(F)ccc21 95757662 VFJHLPFADZNRMF-UHFFFAOYSA-N 224.191 1.473 0 40 BDAB NCCc1ccn(Cc2ccccc2)n1 238589733 IOXNNMOAKJMMNZ-UHFFFAOYSA-N 201.273 1.433 0 40 BDAB COC(=O)/C=C/c1cnc2sc(C)cn12 256050998 HHZBRYIUNYIJQD-ONEGZZNKSA-N 222.269 1.890 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)c1ccco1 40634465 JVSPASRMTLDZBK-RKDXNWHRSA-N 209.245 1.529 0 40 BDAB Cn1nnc2c(Br)cc(F)cc21 725343391 SJWVXUYIRCSQDI-UHFFFAOYSA-N 230.040 1.870 0 40 BDAB Cc1ccc(-n2cc([C@@H](C)O)nn2)cc1F 163365325 RHVIINLZCQYILR-MRVPVSSYSA-N 221.235 1.768 0 40 BDAB O=C(O)[C@@H]1C[C@H](c2ccccc2)CCN1 74203020 SDOBJMPXVWEBMO-MNOVXSKESA-N 205.257 1.607 0 40 BDAB CNC(=O)c1ncc(Br)cc1C 90411335 YLKTXIHURDUGMP-UHFFFAOYSA-N 229.077 1.512 0 40 BDAB in-vitro Cc1cc(S(=O)(=O)NC(=O)C(C)C)c(C)o1 95989283 JNRHSEFHDNBECX-UHFFFAOYSA-N 245.300 1.357 0 40 BDAB Cc1ccccc1CNCC[S@@](C)=O 89689375 JXOGPAZGYMXUDR-AWEZNQCLSA-N 211.330 1.463 0 40 BDAB COc1nn(C)cc1C(=O)Nc1ccc(C)cc1 9069762 KVTNLKBAPOLNCU-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB CN1C(=O)N/C(=C/c2cccc(F)c2)C1=O 8091626 WRJAQWNTOATNTE-RMKNXTFCSA-N 220.203 1.348 0 40 BDAB CCOCC(=O)NC[C@H](OC)c1ccco1 206856682 YBVBBANIZAFJLR-JTQLQIEISA-N 227.260 1.120 0 40 BDAB Cc1sc2c(c1C)C(=O)CS(=O)(=O)N2C 126383 LXRNFMSHWRSCAY-UHFFFAOYSA-N 245.325 1.327 0 40 BDAB Cc1ccc(OCn2ccc(C(=O)O)n2)cc1 2535571 KGWDJUXBLRDSDY-UHFFFAOYSA-N 232.239 1.926 0 40 BDAB in-vitro CC1(C)COC[C@H]1NCc1ccncc1F 336227773 GTOHKSRUTQWCHZ-LLVKDONJSA-N 224.279 1.735 0 40 BDAB CC(C)c1cnn(Cc2nncs2)c1 902453823 AOXIAPDDTTWLOU-UHFFFAOYSA-N 208.290 1.906 0 40 BDAB NC(=O)CCN1CC=C(c2ccccc2)CC1 40162305 MQHIMHDBHSKBMD-UHFFFAOYSA-N 230.311 1.651 0 40 BDAB COC(=O)c1cc(N)c2nnc(C(C)C)n2c1 40449368 PICQFQJMYYYYDK-UHFFFAOYSA-N 234.259 1.222 0 40 BDAB NCc1ccc(OC[C@H]2CCCO2)cc1 21953767 SIONSKXCPDFBFA-GFCCVEGCSA-N 207.273 1.703 0 40 BDAB in-vitro Cc1noc(C)c1CNC[C@@H]1CCN(C2CC2)C1 37408366 MWBGWRCKXKXMNE-LBPRGKRZSA-N 249.358 1.865 0 40 BDAB Cc1ccc(CN(C)C(=O)[C@@H]2CCCO2)o1 47466108 BNLQKULOACSYEU-NSHDSACASA-N 223.272 1.725 0 40 BDAB C[C@@H]1C(=O)Nc2cc(C(=O)O)ccc2N1C 54069094 VKXLCBOIMMOFDA-ZCFIWIBFSA-N 220.228 1.162 0 40 BDAB in-vitro NC(=O)c1cccc(C(=O)Nc2ccccn2)c1 23082092 OFLDVDHRWOGTGU-UHFFFAOYSA-N 241.250 1.433 0 40 BDAB CCc1ccc(NC(=O)CC(N)=O)cc1 78869459 XHAZJGYYAZEXIZ-UHFFFAOYSA-N 206.245 1.063 0 40 BDAB CC1CCN(CN2C(=O)CC2(C)C)CC1 78876010 NGUODDNTFREWLJ-UHFFFAOYSA-N 210.321 1.687 0 40 BDAB CC(=O)NCCCCCN1CCCCC1 1641605 FORQZCXHHBOQQD-UHFFFAOYSA-N 212.337 1.779 0 40 BDAB CN(C)CNC(=O)c1cn(C)c2ccccc12 2750066 DUPLKYZTHWEOCF-UHFFFAOYSA-N 231.299 1.427 0 40 BDAB CC(C)N1C[C@H](C)[C@H](O)N1C(=O)c1ccccc1 3172792 OGSGKORNGKZTRE-AAEUAGOBSA-N 248.326 1.722 0 40 BDAB CC(=O)C(=O)Nc1ccc(Br)cc1 3843111 SDNGDXDXVLZBLK-UHFFFAOYSA-N 242.072 1.977 0 40 BDAB biogenic COCCN1CCCN(Cc2ccccc2)CC1 54992953 ZZTHKBOYWUJZCO-UHFFFAOYSA-N 248.370 1.841 0 40 BDAB O=C(Nc1cnc(-c2cccnc2)nc1)C1CC1 1403179 UXWNXSCNWNXVAH-UHFFFAOYSA-N 240.266 1.887 0 40 BDAB Cc1cccc(C(=O)Nc2nonc2C)c1 8915684 QYJAPMQBJLABEG-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB CCNC(=O)CN[C@@H](C)c1ccc(F)cc1F 35138949 MBDHDPFJMNIJOR-QMMMGPOBSA-N 242.269 1.752 0 40 BDAB CNC(=O)COC(=O)c1ccc(Cl)cc1 3281338 BUBYLMDZFYEAKQ-UHFFFAOYSA-N 227.647 1.243 0 40 BDAB Cn1ccnc1CCNC(=O)[C@H]1CC=CCC1 58078086 SLIWRMRCXCHIQA-NSHDSACASA-N 233.315 1.435 0 40 BDAB C[C@@H](CO)NC(=O)C1(c2ccccc2F)CC1 62159491 KVMSLDICPAYPBP-VIFPVBQESA-N 237.274 1.354 0 40 BDAB O=c1c2ccccc2c(=O)n2n1[C@@H]1C=C[C@@H]2C1 100356991 JGOODLYRAYGMBT-RKDXNWHRSA-N 226.235 1.219 0 40 BDAB COC(=O)C[C@@H]1NCCc2ccccc21 36108825 ZYKBDGYQTKXXTM-NSHDSACASA-N 205.257 1.437 0 40 BDAB CCS(=O)(=O)Nc1cc(C)c(C)cc1N 20157624 ZRFZIWSYBOUVDP-UHFFFAOYSA-N 228.317 1.647 0 40 BDAB C[C@H]1CN(C(=O)c2cccs2)[C@H](C)CO1 45446170 RPDRWXAKQVOIJE-BDAKNGLRSA-N 225.313 1.998 0 40 BDAB O=C(O)c1nccnc1OCC(F)(F)F 54552765 WBVZBSNIQUHNHV-UHFFFAOYSA-N 222.122 1.116 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1ccc(F)cc1F 62713703 ABOJKCPQWAENOQ-KOLCDFICSA-N 213.227 1.390 0 40 BDAB CCOC(=O)[C@H]1C(=O)C[C@@]2(O)CCC[C@H]1C2 117301383 PCMUMIGUOGSXCJ-MKPLZMMCSA-N 226.272 1.060 0 40 BDAB CCC(=O)NCc1ccc2c(c1)OCCO2 12911823 JHWLAVAZDVAIKZ-UHFFFAOYSA-N 221.256 1.484 0 40 BDAB CC[C@@](C)(C(=O)O)N1C[C@H](C)O[C@@H](C)C1 22122850 OUPSSSAVPJVFLA-QXEWZRGKSA-N 215.293 1.349 0 40 BDAB CCn1cccc(Br)c1=O 38888454 WNODRNXZNFSPED-UHFFFAOYSA-N 202.051 1.631 0 40 BDAB C=CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12 4024971 AFHWXJWAWBDGFQ-NWDGAFQWSA-N 223.316 1.980 0 40 BDAB biogenic C[C@@H](SC[C@@H](O)CO)c1ccc(F)cc1 95407580 PAOIBELQDXFZSA-KCJUWKMLSA-N 230.304 1.973 0 40 BDAB COCCCn1c(C)cc(C)c(C(=O)O)c1=O 49829582 YFGSPIYTMNQEHX-UHFFFAOYSA-N 239.271 1.200 0 40 BDAB biogenic Cn1ncc2c(O)nc(CN3CCCCC3)nc21 14135127 ACXQVONIRVMSKM-UHFFFAOYSA-N 247.302 1.055 0 40 BDAB CCOc1ccc(NC(=O)c2c[nH]nc2N)cc1 95470177 XUBNRDVIOBPESL-UHFFFAOYSA-N 246.270 1.643 0 40 BDAB Cc1cnccc1NC(=O)NCC1(O)CCCC1 96489264 FMCATGAXRGZLFU-UHFFFAOYSA-N 249.314 1.817 0 40 BDAB C[C@H](CC(=O)NCC(C)(C)C(N)=O)C1CC1 71830053 SCDDRVLQKZXVRD-MRVPVSSYSA-N 226.320 1.050 0 40 BDAB CCO[C@H]1CCCN(Cc2nnc(C)o2)C1 71915706 BSGUYIMTKCVBLK-JTQLQIEISA-N 225.292 1.379 0 40 BDAB CN(C(=O)[C@H]1CCOC1)c1ccc(F)cc1 69357070 WABAEDWISDOCFV-VIFPVBQESA-N 223.247 1.825 0 40 BDAB COC(=O)CN[C@@H](C)c1cc(F)ccc1OC 95984488 HZLFDKRNNVWPLA-QMMMGPOBSA-N 241.262 1.658 0 40 BDAB CCCCNC(=O)NC[C@H]1CSCCS1 75108396 DQJYLUOPLXUHPO-VIFPVBQESA-N 248.417 1.934 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@@H]2CCC[C@H]21 89765074 VMYTWOCAXFQNBW-GXSJLCMTSA-N 219.288 1.814 0 40 BDAB Cc1nccc(N2CCC[C@H](C(=O)N(C)C)C2)n1 72357433 YRKQRTWSZZXLMD-NSHDSACASA-N 248.330 1.090 0 40 BDAB CCn1nccc1CNc1cc(C)nn1C 119033907 LZHUYQUFPFHPFF-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CNc1cc(C2CCNCC2)nc(C)n1 72343750 NBXVUCSKAWURLW-UHFFFAOYSA-N 206.293 1.294 0 40 BDAB O=C(Nc1cncc(Cl)c1)[C@H]1CCCO1 27933980 JMSNCSRDEJMBOH-SECBINFHSA-N 226.663 1.853 0 40 BDAB O=C(O)c1ccn2c(Br)nnc2c1 212610888 IZSQKCGPFXHEBN-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB CC(C)[C@@H](C)NC(=O)Nc1cccc(C(N)=O)c1 43717079 TUKJPIRPAWYPTD-SECBINFHSA-N 249.314 1.952 0 40 BDAB CC(C)(C)OC(=O)Cc1ccc(N)c(N)c1 309090777 JATFMGKGUHDXQX-UHFFFAOYSA-N 222.288 1.735 0 40 BDAB O=C(CNC1CC1)NCCc1ccccc1 37386713 YMZLJYDTKUKJIM-UHFFFAOYSA-N 218.300 1.097 0 40 BDAB CN1C[C@@H](NC(=O)Nc2cccs2)CC1=O 75158390 WGBJGWBTRGXSEW-ZETCQYMHSA-N 239.300 1.100 0 40 BDAB c1cnc(N2CCN(c3nccs3)CC2)cn1 72368875 SINRUCYXTJDPNA-UHFFFAOYSA-N 247.327 1.260 0 40 BDAB CN1CCC[C@@H](c2cccc(CCC(=O)O)n2)C1 72344305 ZMGYRYBRWXVLHA-LLVKDONJSA-N 248.326 1.908 0 40 BDAB Cc1noc([C@H]2CCCN(C(=O)C(C)C)C2)n1 124449835 RECNTUMKKPKTMC-JTQLQIEISA-N 237.303 1.740 0 40 BDAB CC[C@H]1SC2(CCN(C)CC2)NC1=O 34617971 PHOZOHFUXHPOCK-MRVPVSSYSA-N 214.334 1.050 0 40 BDAB O=C1C[C@H](C(F)(F)F)C[C@H]2OCC[C@H]12 217651534 XGJAFURAFKOOSW-SHYZEUOFSA-N 208.179 1.933 0 40 BDAB C=Cc1cnc(N2CCOCC2)cc1C 72223561 GDRDEGOLDNUWPV-UHFFFAOYSA-N 204.273 1.870 0 40 BDAB Cc1cc(S(N)(=O)=O)c(C)c(C)c1C 39594438 CRQACRHMGSVRKG-UHFFFAOYSA-N 213.302 1.568 0 40 BDAB Cc1cc(C)nc(CC2CCNCC2)n1 72187601 RAALYYPRLYUKRJ-UHFFFAOYSA-N 205.305 1.636 0 40 BDAB C[C@@H](N)[C@H](C)CC(=O)Nc1ccccc1 72208163 XBDKHTVRZFOLSN-NXEZZACHSA-N 206.289 1.999 0 40 BDAB Cc1cnn(C[C@H]2CCCS(=O)(=O)C2)c1 328819273 DTURJEZPEXHIDI-SNVBAGLBSA-N 228.317 1.016 0 40 BDAB C[C@H](O)c1nc2ccccc2n1CCN 82639830 SPXFJWGXONWXBA-QMMMGPOBSA-N 205.261 1.048 0 40 BDAB COC(=O)c1cc(N)ccc1N1CCCC1 41046071 HHTCEURBFGANJD-UHFFFAOYSA-N 220.272 1.656 0 40 BDAB COC(=O)[C@]12CC[C@](C)([C@@H](N)C1)C2(C)C 85398669 FJOFSQOENBVKBX-AXTRIDKLSA-N 211.305 1.703 0 40 BDAB CC(C)[C@H](N)CCN1CCSCC1 96523812 DXIGWFIQTGTOTQ-SNVBAGLBSA-N 202.367 1.409 0 40 BDAB O=Cc1cc(C(F)(F)F)nc(Cl)n1 95757201 QCBWFYHLWCCLNA-UHFFFAOYSA-N 210.542 1.961 0 40 BDAB O=C(/C=C/c1ccccc1Cl)NC[C@@H]1CO1 95096882 RCODZZDEKTXNPV-BRAIEQGRSA-N 237.686 1.868 0 40 BDAB Cn1nc(-c2ccccc2N)ccc1=O 96024195 HVXWGBACYRVPPF-UHFFFAOYSA-N 201.229 1.030 0 40 BDAB Fc1ccc(-n2nnnc2C2CCNCC2)cc1 91690483 YQQQLMZLMBMCFZ-UHFFFAOYSA-N 247.277 1.268 0 40 BDAB c1n[nH]cc1-c1cnc(C[C@H]2CCCNC2)cn1 257254675 KEEUDMZQUZKBFX-SNVBAGLBSA-N 243.314 1.409 0 40 BDAB c1cc([C@H]2CCCN2Cc2cc[nH]n2)ncn1 257289326 PYDMAVRTSVRHCE-GFCCVEGCSA-N 229.287 1.537 0 40 BDAB CCn1ccc(N2C(=O)CN(C(C)C)C2=O)n1 656576220 VYABRKFGBCSBMY-UHFFFAOYSA-N 236.275 1.080 0 40 BDAB CC1CC(Cn2cc(-c3ccnn3C)nn2)C1 900649593 HWTPDBIRLICZHS-UHFFFAOYSA-N 231.303 1.725 0 40 BDAB CC(C)C(=O)Nc1cccc(N2CCNC2=O)c1 40535221 ZRBIVFQAQHCGPW-UHFFFAOYSA-N 247.298 1.811 0 40 BDAB COC(=O)[C@@H]1COc2ccc(OC)cc2C1 90513700 WERLGODIYDNVKK-VIFPVBQESA-N 222.240 1.419 0 40 BDAB in-vitro C[C@@H]1CCCC[C@@H]1Nc1ncnc2c1nnn2C 5442432 RKJRFNBRTPBGTA-BDAKNGLRSA-N 246.318 1.749 0 40 BDAB COC(=O)c1ncccc1OC(F)(F)F 238363479 HCLCEPYYDVCOIO-UHFFFAOYSA-N 221.134 1.767 0 40 BDAB CC(C)c1noc(CN2C[C@H]3C[C@H]2CO3)n1 374582226 CCZAUAFFHRIRBJ-DTWKUNHWSA-N 223.276 1.166 0 40 BDAB O=C(O)C(C(=O)O)C1CCCCCC1 5566804 IJIFDBVPIQGMKO-UHFFFAOYSA-N 200.234 1.742 0 40 BDAB O=C1O[C@H]2CCC[C@H]2C12C(=O)O[C@H]1CCC[C@H]12 5600341 WKAGUNJQPIOBSV-NJRFKVMISA-N 236.267 1.424 0 40 BDAB C[C@@H]1CNC[C@@H](C)N1C(=O)c1ccccc1 1750993 XAAAKCZAALLCJD-GHMZBOCLSA-N 218.300 1.509 0 40 BDAB C[C@H](OC(=O)c1ccco1)C(=O)NC1CC1 22527365 OYHNTORCVQDYNF-ZETCQYMHSA-N 223.228 1.104 0 40 BDAB Nc1nnc(NCc2ccccn2)s1 33413711 LFUZWCJQWAUJQN-UHFFFAOYSA-N 207.262 1.127 0 40 BDAB NC[C@H](O)c1cccc(OC(F)(F)F)c1 84991688 AQGZPXKBMIKDGM-QMMMGPOBSA-N 221.178 1.577 0 40 BDAB in-vitro CC(=O)c1ccc(NC(=O)[C@@H](C)N(C)C)cc1 3347290 KTBRQROMXWDLCN-SECBINFHSA-N 234.299 1.778 0 40 BDAB c1cncc(CN2CCN(C3CCC3)CC2)c1 172198759 JMGMEKXLXKJYCH-UHFFFAOYSA-N 231.343 1.752 0 40 BDAB CC[C@H]1CN(CCn2cncn2)CCS1 76072492 OQABHZLGOPLVOF-JTQLQIEISA-N 226.349 1.106 0 40 BDAB CC(C)(C)c1cnc(CN2CCC[C@H]2CO)o1 50115558 PEUFWZGKVYNGPP-JTQLQIEISA-N 238.331 1.929 0 40 BDAB CCc1ccc(CN[C@H]2CCCNC2=O)cc1 50393920 KXQSOWLRHDTCEG-ZDUSSCGKSA-N 232.327 1.617 0 40 BDAB O=C(NCCNc1cnccn1)C1CCCCC1 32818964 LMBBNCFRVXHUMG-UHFFFAOYSA-N 248.330 1.585 0 40 BDAB C[C@H](CO)NC(=O)c1ccc2c(c1)CCCC2 32803285 IYNZRUAKHVCFQP-SNVBAGLBSA-N 233.311 1.676 0 40 BDAB CN1[C@H]2CC[C@H]1CN(Cc1nccn1C)CC2 102704930 YDUAMVSXDVXRQV-RYUDHWBXSA-N 234.347 1.089 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)NC1CCCC1 22317311 ZPABIMJLKDBSKW-UHFFFAOYSA-N 235.331 1.638 0 40 BDAB CCOC(=O)[C@H]1OCCc2ccccc21 12413142 GGOWNRLJAZPPIM-NSHDSACASA-N 206.241 1.864 0 40 BDAB O=S(=O)(O)CNc1cc(F)cc(F)c1 1574359 ZXFNWIWEWUJZEC-UHFFFAOYSA-N 223.200 1.222 0 40 BDAB c1cnc(N2CCO[C@@H]3CCCC[C@@H]32)nc1 79017474 USLFZHAQIXFRAG-WDEREUQCSA-N 219.288 1.624 0 40 BDAB C[C@H](Nc1cccc[n+]1[O-])[C@H](O)c1ccccc1 1565418 NMPNVDNXDKNMNH-FZMZJTMJSA-N 244.294 1.854 0 40 BDAB O=C1c2ccccc2-c2nnc(S)nc21 3173924 UUHBXDGGIBCXQJ-UHFFFAOYSA-N 215.237 1.372 0 40 BDAB CCCSc1nc(=O)n2cc(C)ccc2n1 3134617 AWCUVYFSMMWUGM-UHFFFAOYSA-N 235.312 1.900 0 40 BDAB Cc1ccc[n+](CCC[n+]2cccc(C)c2)c1 4783062 JPHZCUKCXRJSKM-UHFFFAOYSA-N 228.339 1.969 0 40 BDAB COC(=O)c1ccc(C(=O)NC2CCCC2)nc1 24600688 MMXLIHGRKSJTRX-UHFFFAOYSA-N 248.282 1.541 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccccc1Cl 8699270 SLESECKAUTVEET-UWVGGRQHSA-N 239.702 1.816 0 40 BDAB COC(=O)[C@@H](C/C=C/c1ccccc1)NC(C)=O 59585392 HIWFGKURPYYVGU-YSKGHYERSA-N 247.294 1.768 0 40 BDAB COc1cc(C(=O)NC(C)(C)CO)ccc1C 35115786 BWSQXUFTZMDIKY-UHFFFAOYSA-N 237.299 1.504 0 40 BDAB O=C(O)c1ccc(=O)n(Cc2ccc(F)cc2)n1 26420237 INRDWHCKWFIXSK-UHFFFAOYSA-N 248.213 1.129 0 40 BDAB CCC[C@@H](C)NC(=O)Cn1ccccc1=O 44513611 PLQRTCNWGCHDMX-SNVBAGLBSA-N 222.288 1.153 0 40 BDAB CNC[C@H]1C[C@]12CCOc1ccccc12 54589281 KOEDKUUFMBXKGV-ZWNOBZJWSA-N 203.285 1.946 0 40 BDAB Cc1cc(C(=O)NCCCn2cccn2)c(C)o1 27928465 YRLTUDRKKBZFIS-UHFFFAOYSA-N 247.298 1.913 0 40 BDAB CC(C)C(=O)N1CCNC[C@@H]1c1ccccc1 62615429 FXQBXYJXSIJDGO-CYBMUJFWSA-N 232.327 1.816 0 40 BDAB CCOC(=O)CC(=O)CSc1ncccn1 70168892 MIKUJDFVQFECCO-UHFFFAOYSA-N 240.284 1.091 0 40 BDAB CN(C)C(=O)[C@]12CC[C@H](C[C@@H]1O)C2(C)C 108624998 YAPLRDQFBJRLLP-PTRXPTGYSA-N 211.305 1.262 0 40 BDAB C[C@@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1 12923633 PWXKZEOYIGIWCG-DGCLKSJQSA-N 232.327 1.945 0 40 BDAB CCSc1ncc(Cl)c(C(=O)N(C)C)n1 9184569 CIUUKWLPNISGET-UHFFFAOYSA-N 245.735 1.944 0 40 BDAB CC[C@H](C)[C@H](NC(=O)NC1CCCC1)C(=O)O 6358390 KKOORKMAXSGAOU-WPRPVWTQSA-N 242.319 1.728 0 40 BDAB biogenic CC(C)(C)OC(=O)NC[C@@H](N)C1CC1 70038111 BZVMTGHIUOJVJE-MRVPVSSYSA-N 200.282 1.248 0 40 BDAB in-vitro Cc1c(F)cccc1NCc1ncnn1C 83970863 LSUAFARALIOCRS-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB Cc1cccc(CCC(=O)N2CCN[C@H](C)C2)c1 88059191 CQHFXXDPYNFJMR-CYBMUJFWSA-N 246.354 1.748 0 40 BDAB CCN(CC)CCN1CCOC[C@H]1C1CC1 97050882 NMYUUNUNSRXISN-ZDUSSCGKSA-N 226.364 1.439 0 40 BDAB Cc1cnn(CCNC[C@H]2CCCCO2)c1 72253055 CYMIZACHVBDDGH-GFCCVEGCSA-N 223.320 1.350 0 40 BDAB O=c1oc2cccnc2n1Cc1ccccn1 97148455 HUVBFSQUZGAKPE-UHFFFAOYSA-N 227.223 1.433 0 40 BDAB CC(C)C(=O)NC[C@H](C)N(C)C(=O)C(C)C 84370574 LPCOWAYFXCCWKX-JTQLQIEISA-N 228.336 1.262 0 40 BDAB CCOC(=O)C(=O)Nc1c[nH]c2ccccc12 72401010 PAECMVGNLFYRLU-UHFFFAOYSA-N 232.239 1.670 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)OC1 95743016 NROSRTMHTJHLLE-JGVFFNPUSA-N 245.275 1.143 0 40 BDAB in-vitro C[C@H]1CCCN(Cc2cccnc2)[C@@H]1CO 89929845 XRYVWTACDBRXSH-WCQYABFASA-N 220.316 1.674 0 40 BDAB O[C@@H](c1ccncc1)c1ccc2c(c1)OCO2 61997393 PYFNADCBJRDJHQ-ZDUSSCGKSA-N 229.235 1.892 0 40 BDAB CCC(C)(C)NCc1cnc(NC)nc1 62717488 ZOJHDZTYWHTGSW-UHFFFAOYSA-N 208.309 1.797 0 40 BDAB O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCO1 408668854 FNCJWQBTSPFUFG-KKJSVHSVSA-N 249.310 1.197 0 40 BDAB CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 31497369 QVFGPUMCGYQBBR-MRVPVSSYSA-N 241.312 1.287 0 40 BDAB O=C(O)c1cc(=O)[nH]c2onc(C3CC3)c12 35655590 DBKMWQSRPPIHOQ-UHFFFAOYSA-N 220.184 1.092 0 40 BDAB N[C@@H](CC(=O)O)c1ccc2c(c1)CCO2 37362361 UMNOWHBATDPZOA-VIFPVBQESA-N 207.229 1.096 0 40 BDAB CCCCCCN1CCS(=O)(=O)C[C@H]1C 77318608 WPSHVJNVBGVUGQ-LLVKDONJSA-N 233.377 1.686 0 40 BDAB CC[C@@H]1CN(Cc2ccccc2C(=O)O)CCN1 39952373 RGZCTVARQBKYNE-GFCCVEGCSA-N 248.326 1.569 0 40 BDAB OC1(CN2CCc3ccccc3C2)CCOCC1 152738233 WEBKYRYJVNBLHM-UHFFFAOYSA-N 247.338 1.586 0 40 BDAB Cc1cc([C@@H]2CCCCN2C)c[nH]c1=O 72217971 CEHJVFUALXIYEK-NSHDSACASA-N 206.289 1.840 0 40 BDAB Cc1cc(O)cc(=O)n1CCc1ccccn1 1547200734 AZTBCFXWNJWWAX-UHFFFAOYSA-N 230.267 1.500 0 40 BDAB COc1cccc2c1C[C@@H](C(=O)O)CO2 38271779 XMGAJGALUQJCQE-SSDOTTSWSA-N 208.213 1.331 0 40 BDAB COCc1ccc(N)cc1C(=O)N(C)C 72209214 XEKXBDUNPFGEIE-UHFFFAOYSA-N 208.261 1.117 0 40 BDAB CCCNc1cc(C)c(C(=O)OC)cn1 72223199 URIYWJULRVIWFU-UHFFFAOYSA-N 208.261 1.999 0 40 BDAB CNC(=O)c1ccc(NCC(C)C)c(N)c1 133107965 NPBFBLRRNSSMSX-UHFFFAOYSA-N 221.304 1.696 0 40 BDAB CCS(=O)(=O)N1CC[C@@H](c2ccccc2)C1 44225352 DIWZEXSGWGBJNV-GFCCVEGCSA-N 239.340 1.826 0 40 BDAB COc1ccc(NC(=O)N/C=C/C(=O)O)cc1 222697448 HAUVPTXVXGODJG-VOTSOKGWSA-N 236.227 1.415 0 40 BDAB Nc1ccc(N2CC[C@@H](O)C2)c(Cl)c1 42783221 ONBIEYJMIIBUEZ-MRVPVSSYSA-N 212.680 1.493 0 40 BDAB OCc1nn(C(F)F)cc1Br 223773390 XIKXPJNWHDODFQ-UHFFFAOYSA-N 227.008 1.533 0 40 BDAB COCC(=O)N(C)Cc1ccc(OC)cc1 42524602 SSIXZKDVDKOOHK-UHFFFAOYSA-N 223.272 1.300 0 40 BDAB Fc1ccc(-c2ncc3n2CCNC3)cc1 82535921 NNCCIWDQWBIXSN-UHFFFAOYSA-N 217.247 1.792 0 40 BDAB CCCn1c(CCOC)ccc1C(=O)O 226030267 YKGQQSWVBBPCGM-UHFFFAOYSA-N 211.261 1.785 0 40 BDAB CCN(CC)CCN1CCN[C@H]2CCCC[C@@H]21 225712373 KWKSPPXNVDHOGF-KBPBESRZSA-N 239.407 1.545 0 40 BDAB COc1ccc([C@]2(C)CC(CN)=NO2)cc1 222551277 ZTGJYRPVLBEVIT-LBPRGKRZSA-N 220.272 1.645 0 40 BDAB O=C(O)c1cc(OCCOc2ccccc2)n[nH]1 96510754 MPVZABCUELXJIW-UHFFFAOYSA-N 248.238 1.566 0 40 BDAB CC(C)c1cnn2cc(C(=O)O)cnc12 98213905 KSIGOGULCGKIIM-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB COC(=O)C(=O)c1c[nH]c2c(F)cccc12 149405970 YIMCVNGEHKSRTB-UHFFFAOYSA-N 221.187 1.663 0 40 BDAB CC(C)(C)OC(=O)NCc1cc(C(=O)O)no1 95642238 FOYQJZMQGBWPOW-UHFFFAOYSA-N 242.231 1.398 0 40 BDAB COC[C@H]1CN(C(=O)NCC(C)(C)C)CCO1 96439400 QBQLNGYWNHPVJR-SNVBAGLBSA-N 244.335 1.089 0 40 BDAB C[C@@]1(C2CC2)NC(=O)N(CC2CCC2)C1=O 98013829 XTIXYVTVTMWPMS-LBPRGKRZSA-N 222.288 1.507 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccccn3)CC[C@H]2O1 96043561 MTFFSVOPMZNKRB-GMXVVIOVSA-N 246.310 1.721 0 40 BDAB O=C(O)c1cc(CCO)ccc1C(F)(F)F 96171674 NJHYVPUGBUFIBV-UHFFFAOYSA-N 234.173 1.938 0 40 BDAB CN(C)c1cccc(CN2CC[C@H](N)C2)c1 96523505 BCPOOWULFFLMKH-LBPRGKRZSA-N 219.332 1.286 0 40 BDAB NN1CCC(C(=O)OCc2ccccc2)CC1 95630484 HYDGIVOHVKDSDR-UHFFFAOYSA-N 234.299 1.316 0 40 BDAB CCCCN1C(=O)C[C@@H](C(=O)O)[C@H]1CC 521396100 WZZANLNUCXAGSN-RKDXNWHRSA-N 213.277 1.498 0 40 BDAB CCc1nc2cccnc2n1C[C@H]1CCCNC1 258499153 FWWCFYVZTDZMEH-NSHDSACASA-N 244.342 1.993 0 40 BDAB CN1CC(=O)N[C@H]1c1cccc2c1OC(C)(C)C2 265643923 KARMFCXJGYAARE-CYBMUJFWSA-N 246.310 1.460 0 40 BDAB CC(C)OC(=O)c1cc(N)nn1C(F)F 685936046 BSQPXVXGIKGPLK-UHFFFAOYSA-N 219.191 1.426 0 40 BDAB O[C@H]1CCN(c2cnc3ccccc3n2)C1 61707602 ABOSZNGXJDPANT-VIFPVBQESA-N 215.256 1.201 0 40 BDAB CCN(CC)C(=O)CCNC(=O)NC(C)(C)C 95411173 CYLRWFQLYYDMQP-UHFFFAOYSA-N 243.351 1.343 0 40 BDAB COCCn1cccc1CNCC(C)C 85584111 FCXIBJBWEBDMLS-UHFFFAOYSA-N 210.321 1.880 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@H]1CCSC1=O 182212 GQRRXUHFGGSCQX-MLRMMBSGSA-N 247.319 1.848 0 40 BDAB COc1ccc(C(=O)Nc2cc(C)nn2C)cc1 12443962 XMSYYELREGPPPI-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB C[S@@](=N)(=O)c1ccc2c(c1)OCCO2 695036665 HZUFQRWOEOBDMW-CQSZACIVSA-N 213.258 1.493 0 40 BDAB Cc1cnn(CC2CN(c3nc(C)ns3)C2)c1 1889077179 BCFGKCJMHAXCEN-UHFFFAOYSA-N 249.343 1.488 0 40 BDAB COc1cc(C=C(S)C(=O)O)ccc1O 1911962839 QZPYQRRHHPFSPL-UHFFFAOYSA-N 226.253 1.756 0 40 BDAB O=C(O)[C@@H]1Cc2nc[nH]c2[C@H](c2ccsc2)N1 5067460 PINMDTPEPNPDGO-IUCAKERBSA-N 249.295 1.160 0 40 BDAB C[C@@]12CCC3(CC(=O)[C@@H]1CC[C@@H]2O)OCCO3 5641474 UQQVJLNEKYIZSZ-ZMLRMANQSA-N 240.299 1.260 0 40 BDAB CC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 12016245 NKPDEEQLUDNJPD-SSDOTTSWSA-N 217.224 1.260 0 40 BDAB CCc1cc([C@@H]2CCCN2CC(=O)O)on1 12397333 YVLRGVLGWIHBNY-VIFPVBQESA-N 224.260 1.459 0 40 BDAB CC(=C\c1ccccc1)/C=C1/NC(=O)NC1=O 16958400 HALGCYDWRZUPLI-BIZFVBGRSA-N 228.251 1.813 0 40 BDAB Clc1ccc(CCN2CCNCC2)cc1 19801184 GMIRFHIMHXOTKR-UHFFFAOYSA-N 224.735 1.788 0 40 BDAB COCCOC(=O)c1ccc(Cl)cc1N 20156097 VTDQMBUMKYPMHY-UHFFFAOYSA-N 229.663 1.725 0 40 BDAB Nc1cc(-c2ccc(-n3cccn3)cc2)[nH]n1 258507756 RBXNYWJCRBUVQU-UHFFFAOYSA-N 225.255 1.845 0 40 BDAB CN1CCN(c2cc(N)ccc2Cl)CC1 32015134 XSHXAICMBSBZQJ-UHFFFAOYSA-N 225.723 1.674 0 40 BDAB O=C1CCN(C(=O)Cc2ccccc2)CC1 19518570 JDUBKUFIMVRPFG-UHFFFAOYSA-N 217.268 1.421 0 40 BDAB O=C(NC1CC1)c1cc(Cl)ccc1O 19837218 DISGAEKEXHKOJQ-UHFFFAOYSA-N 211.648 1.938 0 40 BDAB CCSc1nnc(S[C@@H](C)C(N)=O)s1 5450440 WALJEOCRUHIACJ-BYPYZUCNSA-N 249.386 1.616 0 40 BDAB COC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C 4682980 XFHVTGYVLGZUKC-NZXMKCKXSA-N 234.251 1.938 0 40 BDAB CN(C)c1ccc(NC(=O)N2CCCC2)cn1 40070077 VAQHGRGDIFGWLU-UHFFFAOYSA-N 234.303 1.775 0 40 BDAB CC(C)[C@@H]1C(=O)NCCN1CC1CCC1 84456522 LLGSZBAWGGTUJZ-LLVKDONJSA-N 210.321 1.243 0 40 BDAB Cc1cc2c(cc1C(N)=O)OCCCO2 21723338 LYEAJVPYGVUCIR-UHFFFAOYSA-N 207.229 1.255 0 40 BDAB COCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 52783905 ITXBKRHPHSTADP-SSDOTTSWSA-N 233.264 1.001 0 40 BDAB CCNc1nc(NC(C)C)nc(N(C)C#N)n1 494265 HHOOSFMVQBDYJP-UHFFFAOYSA-N 235.295 1.041 0 40 BDAB Cc1cc(C(=O)N2CC[C@@H](CF)C2)ncc1F 2086923621 HLIVZOIUXLXSRZ-VIFPVBQESA-N 240.253 1.961 0 40 BDAB COC(=O)N(C)CC(=O)Nc1ccccc1F 40089880 FTHSZSCWGISZKX-UHFFFAOYSA-N 240.234 1.462 0 40 BDAB CC1=NNC(=O)[C@@H]1Cc1cccc(C)c1 100127813 QTCCPVGNTDVCCQ-LLVKDONJSA-N 202.257 1.659 0 40 BDAB in-vitro Cc1cc(NC(=O)CN2CCCC[C@@H]2C)on1 40477578 RYZOUYAHFKIHMY-JTQLQIEISA-N 237.303 1.796 0 40 BDAB O=C(NCc1ccccc1F)c1cnsn1 40554613 QGIFJEUPEJCGQX-UHFFFAOYSA-N 237.259 1.607 0 40 BDAB CSc1nc(NN)c2c3c([nH]c2n1)CCCC3 500897 SYINICTVKAYUJK-UHFFFAOYSA-N 249.343 1.844 0 40 BDAB [O-][n+]1onc2ccc(Br)cc21 182534 BAIKAFHUTPGNTK-UHFFFAOYSA-N 215.006 1.224 0 40 BDAB CCC[C@H](C)Sc1nnc(C)n1N 79001398 VBUOKCPIAKDVBS-LURJTMIESA-N 200.311 1.581 0 40 BDAB Cc1nc2c(cnn2C)c(=O)n1C(C)C 1580089 CLNPAJLHVMNVTP-UHFFFAOYSA-N 206.249 1.019 0 40 BDAB NNc1ncnc2c1ncn2Cc1ccccc1 1668689 BLOBZJKTOPTSGP-UHFFFAOYSA-N 240.270 1.160 0 40 BDAB COc1cccc(C[C@H](C)NO)c1OC 2044325 HZRFFKUXAVKLAM-QMMMGPOBSA-N 211.261 1.614 0 40 BDAB COCn1c(=O)n(COC)c2ccccc21 3174317 NINCHWOYRDPBJS-UHFFFAOYSA-N 222.244 1.011 0 40 BDAB COC(=O)c1ccc(OCC2CCNCC2)cc1 42782863 QFHJNIDRHWECDI-UHFFFAOYSA-N 249.310 1.852 0 40 BDAB in-vitro CN(C)C(=O)c1cccc(Br)n1 34432166 QDSGPWDYMOHCFA-UHFFFAOYSA-N 229.077 1.546 0 40 BDAB C[C@H](CN(C(=O)C1CCC1)C1CC1)C(=O)O 97231846 ZVMUPWUWWIALSW-MRVPVSSYSA-N 225.288 1.498 0 40 BDAB COCc1nc(C)sc1C(=O)OC 34927091 ITTSSJQHBPHRPK-UHFFFAOYSA-N 201.247 1.385 0 40 BDAB Cc1cc(NC[C@H]2CCCO2)n2ncnc2n1 35121224 TXFOMBNUZRXCRG-SECBINFHSA-N 233.275 1.024 0 40 BDAB Fc1ccc2nc(C3CCNCC3)nn2c1 107812978 CMDRRULTWXVHSO-UHFFFAOYSA-N 220.251 1.335 0 40 BDAB CCOc1ccc(CCN2CC[C@@H](N)C2)cc1 57954337 QCAIUVLHPUCGMC-CYBMUJFWSA-N 234.343 1.661 0 40 BDAB CNC[C@@H]1C[C@]12CCOc1ccccc12 54589279 KOEDKUUFMBXKGV-GXFFZTMASA-N 203.285 1.946 0 40 BDAB CCNC(=O)[C@@]12CC[C@](C)(C(=O)C1)C2(C)C 100640222 PDHDARKGOWOPFL-CHWSQXEVSA-N 223.316 1.908 0 40 BDAB Cn1cnnc1SCC(=O)C(C)(C)C 3269255 ILIRKMIMCWQYGS-UHFFFAOYSA-N 213.306 1.522 0 40 BDAB O=C(CNc1cccc(F)n1)NCc1ccco1 58377509 ISWKQAJNNLCQPU-UHFFFAOYSA-N 249.245 1.542 0 40 BDAB CC(=O)Nc1c(C(=O)O)sc2ncccc12 45795930 UCUUOPDTACJQJQ-UHFFFAOYSA-N 236.252 1.953 0 40 BDAB Cc1csc(NC(=O)/C=C\C(=O)O)n1 100262866 SZHSZXVDDHSKJR-IHWYPQMZSA-N 212.230 1.031 0 40 BDAB COC[C@H](C)NC(=O)CSC1CCCC1 60966004 ATCSLIZNQKQMCN-VIFPVBQESA-N 231.361 1.813 0 40 BDAB C[C@H]1CCCN(C(=S)NC(=O)C2CC2)C1 3323416 ZVGUWECAFWEIDO-QMMMGPOBSA-N 226.345 1.529 0 40 BDAB CC(=O)c1ccc(O[C@H](C)C(=O)O)cc1 3379365 LMBHCEXLVUOTAV-MRVPVSSYSA-N 208.213 1.741 0 40 BDAB in-vitro Cc1nn(C)c(N)c1C1=CCN(C)CC1 21148050 QHIZYXKWAAPZKX-UHFFFAOYSA-N 206.293 1.030 0 40 BDAB O=C1COc2c(Br)cccc2C1 49588529 GIOQDMYJFVLYBB-UHFFFAOYSA-N 227.057 1.953 0 40 BDAB in-vitro COc1cccc(Cn2nccc2N)c1OC 4218867 OJJQUTVDOFJYOD-UHFFFAOYSA-N 233.271 1.531 0 40 BDAB in-vitro CS[C@@H](C)CNC(=O)CC1(O)CCCCC1 95434448 FNOWITYBFDEHIL-JTQLQIEISA-N 245.388 1.939 0 40 BDAB C/C=C/C=C/C(=O)N[C@@H]1CC[C@H](C(=O)O)C1 85006603 FAEVXYYRZQPSAM-HRDPMWFNSA-N 223.272 1.488 0 40 BDAB Cc1cnc(CS[C@H](C)CCO)cn1 95962050 XMDCZNBRQXXQRZ-SECBINFHSA-N 212.318 1.789 0 40 BDAB CCCCNC(=O)c1ccnn1CCC 28222380 PJYIHHLWMXAZRY-UHFFFAOYSA-N 209.293 1.823 0 40 BDAB Cc1cc(C(=O)NCCNc2ccccc2)[nH]n1 72288775 FHTSKFBJSBVKQM-UHFFFAOYSA-N 244.298 1.560 0 40 BDAB O=C(Cc1c[nH]c2ncccc12)N1CCCO1 97108780 GDELRNBBUJDVIY-UHFFFAOYSA-N 231.255 1.269 0 40 BDAB Cc1cc(C)nc(N2CC[C@H](c3cc[nH]n3)C2)n1 72381844 GOIFDGKBSMCOHQ-NSHDSACASA-N 243.314 1.810 0 40 BDAB CCOC(=O)Cc1cnc(NC)s1 9941325 UQRGCVNVVKCPDM-UHFFFAOYSA-N 200.263 1.290 0 40 BDAB c1cncc(-c2cnc3n2CC[C@@]32CCNC2)c1 306138907 SKMKBZMXPSNCCW-CQSZACIVSA-N 240.310 1.580 0 40 BDAB c1ccc(-c2nc([C@@H]3CCCNC3)no2)nc1 19402988 SVYZNJWLLXPIOM-SECBINFHSA-N 230.271 1.599 0 40 BDAB COC(=O)Cc1cc2cc(OC)ccc2[nH]1 35569385 DSICFNMDJFXSBP-UHFFFAOYSA-N 219.240 1.892 0 40 BDAB O=C(OC1CCNCC1)c1ccccc1 39224334 YNHMMVMSCFNCJS-UHFFFAOYSA-N 205.257 1.595 0 40 BDAB CCn1ccc(NC(=O)c2cc(C)on2)n1 36610969 DJBDFLPAGWCJBX-UHFFFAOYSA-N 220.232 1.452 0 40 BDAB Cc1cc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)no1 75403657 AKBTUZWSTIORSK-JGVFFNPUSA-N 238.243 1.422 0 40 BDAB CN[C@@H]1CCCN(c2ccnc(Cl)n2)C1 72203949 AOXLKQRCLNBALB-MRVPVSSYSA-N 226.711 1.318 0 40 BDAB CNCc1cc2cc(OC)ccc2[nH]c1=O 34797766 GABCUZWVZZAZMO-UHFFFAOYSA-N 218.256 1.256 0 40 BDAB Cc1c(Br)cc(C=O)n1C 78582597 KUGLTHVHGYMNBL-UHFFFAOYSA-N 202.051 1.909 0 40 BDAB Cn1cc(C(=O)N2CCNCC2)c2ccccc21 32500290 XFVIMJKDYOLRBO-UHFFFAOYSA-N 243.310 1.224 0 40 BDAB C[C@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C 33841062 SAPXWJIRFYUGTP-WEWAHIQMSA-N 215.249 1.540 0 40 BDAB COc1cccc(C(=O)CN2CCOCC2)c1 34988958 HJTKTFSNYBZOSA-UHFFFAOYSA-N 235.283 1.210 0 40 BDAB Cc1cc(N2CCCC[C@H]2C(=O)O)ncn1 41664241 GXMUTEYPAJXONQ-VIFPVBQESA-N 221.260 1.229 0 40 BDAB Oc1cccnc1NC(=S)NC1CC1 224030752 YBKXENYMCSPPRI-UHFFFAOYSA-N 209.274 1.236 0 40 BDAB CCN(CC(N)=O)C(=O)C(C)=C1CCCC1 191816789 RLYFGZVZRRCEIF-UHFFFAOYSA-N 224.304 1.211 0 40 BDAB CC(=O)N[C@@H]1CCOc2ccc(C)cc21 41195284 YLJOSUWHOYUANM-LLVKDONJSA-N 205.257 1.955 0 40 BDAB c1c(C2CC2)n[nH]c1N1CCN(C2CCC2)CC1 194780664 JHYUNFKUVCPOHM-UHFFFAOYSA-N 246.358 1.962 0 40 BDAB CCOc1cc(N)ccc1N1CCOCC1=O 199777118 ANRGIXMYQIJFCX-UHFFFAOYSA-N 236.271 1.031 0 40 BDAB CC(C)NC(=O)c1cnc(C2CC2)nc1 222591453 GYWPZJUGMVGOLU-UHFFFAOYSA-N 205.261 1.492 0 40 BDAB Cn1ccc2c(Cl)ncc(C(=O)O)c21 149025294 LULTWVXSLWJDBF-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB CNC[C@H]1C[C@H]1CN1Cc2ccccc2C1 96509364 CHBIEADHJMWUNG-KGLIPLIRSA-N 216.328 1.858 0 40 BDAB COCc1nnc(Cc2cccc(C(=O)O)c2)o1 96347473 AAXPHKYDBUENFL-UHFFFAOYSA-N 248.238 1.505 0 40 BDAB COC(=O)[C@@H]1NCCc2cc(Cl)ccc21 238354012 MKUMDTLGGMYWOY-SNVBAGLBSA-N 225.675 1.700 0 40 BDAB Nc1cccnc1OC[C@H]1CC1(F)F 96515874 GUUFZKIWHZYOMQ-ZCFIWIBFSA-N 200.188 1.698 0 40 BDAB O=C(c1cccnc1)N1CCC2(CCCN2)CC1 96049364 HVOFZGSUASZIDU-UHFFFAOYSA-N 245.326 1.440 0 40 BDAB COc1ccc([C@@H](N)c2n[nH]c(C(C)C)n2)cc1 95533652 QBNIEZCOOHQFSH-LLVKDONJSA-N 246.314 1.985 0 40 BDAB CC[C@H]([C@H](N)c1ccc(F)cc1)S(C)(=O)=O 96524888 VXEIIGMVROFLPI-GHMZBOCLSA-N 245.319 1.649 0 40 BDAB Cc1nnc([C@@H](N)c2ccccc2Cl)n1C 96511387 FPFCFEGNQYGCPD-JTQLQIEISA-N 236.706 1.825 0 40 BDAB CN(C)Cc1cnc(CC2CCNCC2)cn1 257234795 GVCVMJREUOYSHF-UHFFFAOYSA-N 234.347 1.080 0 40 BDAB CCCC(=O)N1Cc2cccn2C[C@H](OC)C1 575405963 VVVSGROZUDYIJH-LBPRGKRZSA-N 236.315 1.645 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](C)[C@H]1CCCO1 245226331 QPPUIBBAACXHPI-LPEHRKFASA-N 214.309 1.652 0 40 BDAB CCCN(CC1CC1)C(=O)Cn1ccccc1=O 45292735 QHJQAAITVKGYNT-UHFFFAOYSA-N 248.326 1.497 0 40 BDAB CC(C)=C[C@H]1[C@@H](C(=O)NCc2cn[nH]n2)C1(C)C 97011262 BOGYLNNCEJOBKP-QWRGUYRKSA-N 248.330 1.659 0 40 BDAB O=C(NCC(=O)c1cccs1)c1ccon1 97022568 SEDVDHKQERXNHJ-UHFFFAOYSA-N 236.252 1.349 0 40 BDAB C[C@@H]1CN(C(=O)CN2CCCCCC2)CCO1 58403705 WQGKPQUYXBEZSR-GFCCVEGCSA-N 240.347 1.110 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](N)C1(C)C 147056516 ZRTZLCWWOGOYAO-SSDOTTSWSA-N 200.282 1.343 0 40 BDAB CC(C)OC(=O)/C(O)=C(/O)C(=O)OC(C)C 1560408631 CFARXMCQXSGGCR-FPLPWBNLSA-N 232.232 1.217 0 40 BDAB O=c1c2nncn2ccn1-c1ccc(Cl)cc1 1888913719 MEUKGERQCSGMSE-UHFFFAOYSA-N 246.657 1.534 0 40 BDAB FC(F)(F)C1CN(c2ccn3nccc3n2)C1 2298047602 OLJPQVOOSHCJKU-UHFFFAOYSA-N 242.204 1.728 0 40 BDAB CNC(=O)c1cc(-c2cccs2)on1 32901460 VQDLLQAGNZEYNE-UHFFFAOYSA-N 208.242 1.763 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1ccco1 34544231 RMNPGOWDCDQUSG-ZETCQYMHSA-N 220.171 1.511 0 40 BDAB CC(=O)N1CCSc2ccc(N)cc21 36379506 LCVSBRNKUCYBFA-UHFFFAOYSA-N 208.286 1.727 0 40 BDAB in-vitro CC[C@@H]1COCCN1C(=O)c1ccc(CN)cc1 36322211 RNRBTJUWPTUNSF-CYBMUJFWSA-N 248.326 1.396 0 40 BDAB CCN1CCN(CC(=O)Nc2ccccc2)CC1 20608842 MLPIJNWZDVDTJS-UHFFFAOYSA-N 247.342 1.263 0 40 BDAB CCCn1nccc1C(=O)NCC(C)C 28222560 NGERWWPBMDVPOJ-UHFFFAOYSA-N 209.293 1.679 0 40 BDAB NCc1cccc(OCC(F)(F)F)n1 51523357 FEKKEZOYDREICU-UHFFFAOYSA-N 206.167 1.481 0 40 BDAB in-vitro FC1(F)CC(COc2cnccn2)C1 585655163 VPXRQTFAVYNPLK-UHFFFAOYSA-N 200.188 1.901 0 40 BDAB COCc1ccccc1C(=O)N[C@H](C)COC 40073507 JOVFVYNFIGAQAC-SNVBAGLBSA-N 237.299 1.598 0 40 BDAB O=C(O)[C@@H]1CCC(=O)N(c2ccccc2)C1 51604287 USERNGMOEBNQGS-SECBINFHSA-N 219.240 1.514 0 40 BDAB CCONC(=O)c1cccnc1NC(C)C 78798959 NFDZAVQTGZYUAA-UHFFFAOYSA-N 223.276 1.583 0 40 BDAB CCOC(=O)NCC(=O)Nc1ccc(C)cc1 42465488 SJTJVLDEOYMIRU-UHFFFAOYSA-N 236.271 1.680 0 40 BDAB CCOC(=O)[C@H]1COc2ccccc2C1 2526892 SQYALKOLMLAHKR-SNVBAGLBSA-N 206.241 1.801 0 40 BDAB CC[C@]1(c2cccc(Cl)c2)NC(=O)NC1=O 3886230 JMMYQMSTPIKRAO-LLVKDONJSA-N 238.674 1.785 0 40 BDAB CO[C@H](CNC(=O)[C@H]1CCCO1)c1ccccc1 42749847 NPIQCVDAFULORW-CHWSQXEVSA-N 249.310 1.669 0 40 BDAB COCCNC(=S)N(C)c1ccc(O)cc1 3276737 DYXRYZSIXZWVTP-UHFFFAOYSA-N 240.328 1.349 0 40 BDAB CCOC(=O)[C@@H](C)Sc1cnns1 1391456 VHLYYWKOVUYTJC-RXMQYKEDSA-N 218.303 1.582 0 40 BDAB CCOC(=O)C(=O)N1CCc2ccccc21 1794297 FZCVHCVGLRDIDW-UHFFFAOYSA-N 219.240 1.139 0 40 BDAB Cc1nn(-c2ccccc2F)nc1C(=O)O 9280270 WYTSVJDAAIDBNS-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB CCOC(=O)c1ccc2c(c1)NC(=O)CCN2 57218716 QONJEYBKPNEQGI-UHFFFAOYSA-N 234.255 1.617 0 40 BDAB C[C@H]1[C@H]2CNC[C@@H](C2)CN1C(=O)OC(C)(C)C 109324997 CSHNBDVNMQPTLV-HBNTYKKESA-N 240.347 1.851 0 40 BDAB Cc1cccc(CNCCCN2CCOCC2)c1 2518409 GUWBXULZILRFNC-UHFFFAOYSA-N 248.370 1.807 0 40 BDAB CCC(C)(C)NC(=O)c1ccc2[nH]nnc2c1 29880176 YWTGKWSXCLXREF-UHFFFAOYSA-N 232.287 1.876 0 40 BDAB O=C(NCCn1cccn1)c1cccc(Cl)c1 28229134 JABQXCADHSTKOF-UHFFFAOYSA-N 249.701 1.967 0 40 BDAB CC(C)C(=O)Nc1ccccc1-n1cnnn1 60785686 AWUZQGBCFICVID-UHFFFAOYSA-N 231.259 1.257 0 40 BDAB COc1cc(C(=O)O)cc2c1OCCCO2 12243712 ZAZLFNRQAZQDSH-UHFFFAOYSA-N 224.212 1.555 0 40 BDAB O=C(NCCc1ccccc1)c1cnsn1 12289023 ZUWKTHOQBZJTAW-UHFFFAOYSA-N 233.296 1.511 0 40 BDAB CCNC(=O)CSc1ccccc1C(=O)O 12940506 HNNBLFQQOBKKFY-UHFFFAOYSA-N 239.296 1.613 0 40 BDAB Fc1ccc(OC[C@@H]2CCNC2)c(F)c1 38580867 MWLZGIOWYUHGOR-MRVPVSSYSA-N 213.227 1.953 0 40 BDAB Cc1cc(O)cc2oc(C[C@@H](C)O)cc(=O)c12 13311795 ZYCNQWOKCMJKEZ-MRVPVSSYSA-N 234.251 1.730 0 40 BDAB endogenous,in-man C[C@H]1CCC[C@H](CN2C(=O)CCC2=O)C1 96005588 UHMISOIGEBOPEN-UWVGGRQHSA-N 209.289 1.962 0 40 BDAB O=C(O)CCC(=O)Nc1ccc2c(c1)C(=O)OC2 4992556 WRGPQFBHRKQDCQ-UHFFFAOYSA-N 249.222 1.160 0 40 BDAB O=C(O)COc1ccccc1-c1ccn[nH]1 62710026 IVRLPNRTHAQDAV-UHFFFAOYSA-N 218.212 1.540 0 40 BDAB CCN(CC)c1ccc([C@H]2C[C@@]2(N)C(=O)O)cc1 62712916 XAWUGKKVGXLGLS-OCCSQVGLSA-N 248.326 1.802 0 40 BDAB Cc1cc(C[C@H](C)N[C@@H](C)c2cnn(C)c2)[nH]n1 90529430 HCVCJFSESCPAAG-ONGXEEELSA-N 247.346 1.733 0 40 BDAB O=C(O)c1ccc(CN2CCOCC2)s1 16943917 DSRVTNAXULZVAY-UHFFFAOYSA-N 227.285 1.279 0 40 BDAB Cn1ncc2c1c(=O)nc1n2Cc2ccccc2-1 16972192 MXRKEACXWGPPDM-UHFFFAOYSA-N 238.250 1.159 0 40 BDAB COc1cc(CNC(C)C)cc(OC)c1O 20085508 GXYBFALGQHWODZ-UHFFFAOYSA-N 225.288 1.907 0 40 BDAB O=C1C[C@H](c2cc(F)c(F)c(F)c2)CN1 85134393 BWUUWAXTSJRLLP-LURJTMIESA-N 215.174 1.707 0 40 BDAB in-vitro NCC(=O)c1ccc(OC(F)(F)F)cc1 88330332 AQISOIWOFJKJIJ-UHFFFAOYSA-N 219.162 1.727 0 40 BDAB O=C(O)[C@@H]1Cc2ccc(OC(F)F)cc2O1 95883655 DIDLDTDSQLKNDU-QMMMGPOBSA-N 230.166 1.676 0 40 BDAB in-vitro CC(=O)N1CCO[C@H](CCc2ccccc2)C1 74754240 YGADLGGKXCMVBL-CQSZACIVSA-N 233.311 1.867 0 40 BDAB CC[C@@H](C)Cn1nc(COC)oc1=O 119573069 MORUHTLPFKVODR-SSDOTTSWSA-N 200.238 1.029 0 40 BDAB C[C@@H]1CN(Cc2cccc(F)c2)CCN1 68692342 OKQGIEPNUDZALF-SNVBAGLBSA-N 208.280 1.619 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2N 307114116 SIFPHPJZXMHDLP-LPEHRKFASA-N 226.320 1.733 0 40 BDAB COc1ccc2c(c1)CC[C@@]21COCCN1 306145561 IPJPYLAJSOBXOX-CYBMUJFWSA-N 219.284 1.457 0 40 BDAB COc1cc2c(cc1O)CN(C(C)=O)CC2 3847528 LYLWNZULCIRWKE-UHFFFAOYSA-N 221.256 1.305 0 40 BDAB biogenic C[C@H]1CN(C(=O)c2ccc(CN)cc2)[C@@H](C)CO1 35782857 OKWPTYCGPZCIIZ-QWRGUYRKSA-N 248.326 1.395 0 40 BDAB Clc1ccc2nnc(-c3ccccn3)n2n1 34962797 MVJZVTGJTQYPRW-UHFFFAOYSA-N 231.646 1.840 0 40 BDAB CCOC(=O)[C@@H](CN)[C@@H](C(C)C)N(CC)CC 72210498 GBNKWVMMVXFDQT-NWDGAFQWSA-N 244.379 1.491 0 40 BDAB Cc1nc(N)ccc1CNC(=O)OC(C)(C)C 72224119 QSWGFTQXUMVIRZ-UHFFFAOYSA-N 237.303 1.997 0 40 BDAB CC[C@H](O)Cn1nc(C(F)(F)F)ccc1=O 187909170 UOQYPBHSZRLUMB-LURJTMIESA-N 236.193 1.033 0 40 BDAB CCOC(=O)c1c(C)nc2scnn12 71405443 CMTNBEZMJKZYDM-UHFFFAOYSA-N 211.246 1.276 0 40 BDAB COc1cccc(-c2cnc(CCN)o2)c1 41231075 GCCXKIKBWILZNQ-UHFFFAOYSA-N 218.256 1.851 0 40 BDAB Cn1cc(I)c(C2CC2)n1 72339210 DMOLPEVFXVRONS-UHFFFAOYSA-N 248.067 1.902 0 40 BDAB CNC(=O)CCn1ncc2c(C)cccc21 40758211 AFWUZMBYOAERJT-UHFFFAOYSA-N 217.272 1.481 0 40 BDAB COC(=O)c1ccccc1OC[C@H]1CCNC1 42771325 QUEZLQYWTZQROW-JTQLQIEISA-N 235.283 1.462 0 40 BDAB COCCNCCOc1ccc2c(c1)CCC2 41266943 UZTZSNWNSCTXGV-UHFFFAOYSA-N 235.327 1.790 0 40 BDAB CC[C@@H](C)Nc1ccc(C(=O)NC)cc1N 133107362 BPXBJAZMGCKTQR-MRVPVSSYSA-N 221.304 1.839 0 40 BDAB SC1=NNC(CCc2ccccc2)=NN1 49474187 SSCSSPVBSRWSMK-UHFFFAOYSA-N 220.301 1.326 0 40 BDAB C[Si](C)(C)CN1C(=O)NC2(CCCC2)C1=O 195530063 YUEXVAWCNGMVIS-UHFFFAOYSA-N 240.379 1.728 0 40 BDAB CN(C)C[C@H](CN)c1ccc(Cl)cc1 41226748 QKZQZLFNHGBKPY-JTQLQIEISA-N 212.724 1.944 0 40 BDAB c1ccc2nc(NC3CCNCC3)cnc2c1 44029860 NFOHSHPGUXFSPY-UHFFFAOYSA-N 228.299 1.794 0 40 BDAB N[C@H]1CCCC[C@]1(N)C(=O)OCc1ccccc1 141483927 URLOVYFVSQBYAO-GXTWGEPZSA-N 248.326 1.329 0 40 BDAB Nc1cc2c(n(CC3CC3)c1=O)CCCC2 96510602 BAXNCDOMKIJVAN-UHFFFAOYSA-N 218.300 1.719 0 40 BDAB C[C@@H]1CCCN(C(=O)OC[C@@H]2CCCCN2)C1 92742872 LXTDAXNZJDWCHV-NEPJUHHUSA-N 240.347 1.997 0 40 BDAB C[C@@H]1OCCN(C(=O)C2=CCCC2)[C@@H]1C 97228444 IUKBZDUUVIHMRC-ZJUUUORDSA-N 209.289 1.733 0 40 BDAB COc1ccc2nc(-c3ccc(N)cc3)cn2n1 253404536 RCXSOTXEURCDLS-UHFFFAOYSA-N 240.266 1.987 0 40 BDAB COC(=O)c1ccc2nn(C)c(C)c2c1 261182712 KCOYQJILCUZTDN-UHFFFAOYSA-N 204.229 1.668 0 40 BDAB CNc1nc(C)nc(NN=Cc2ccccc2)n1 13151683 DWCPDLIVXCXBBB-UHFFFAOYSA-N 242.286 1.668 0 40 BDAB CC(C)(C)C(=O)NCC(C)(C)N1CCOCC1 40460751 ZRMQXCZANLZWMR-UHFFFAOYSA-N 242.363 1.260 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H]1C[C@@H]2O 575440757 BBXOJMCOYNYIDF-JLIMGVALSA-N 227.304 1.671 0 40 BDAB CCNC(=O)Cn1cccc1Br 575410742 DUQDYIZPPQQRCX-UHFFFAOYSA-N 231.093 1.387 0 40 BDAB Fc1cnc(N2C[C@H]3C[C@H]2CS3)nc1 585148626 VAPPSTNMFZYWKY-JGVFFNPUSA-N 211.265 1.310 0 40 BDAB Cc1cccc2[nH]c(-c3nonc3N)nc12 55163450 VJOOBHOMPNDIDV-UHFFFAOYSA-N 215.216 1.504 0 40 BDAB O=c1cc(Br)ccn1CCF 59581613 HQCMNURAOQPSFD-UHFFFAOYSA-N 220.041 1.580 0 40 BDAB Nc1ccc(F)cc1S(=O)(=O)C(F)F 88065792 LNZHBLJSYGMXMB-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB CS(=O)(=O)Nc1cc(-c2cccs2)n[nH]1 95964691 UXYVYNBABUKMFA-UHFFFAOYSA-N 243.313 1.510 0 40 BDAB CCNC(=O)N1CC(=O)Nc2ccccc21 5663228 OBVQTQUTTXWJMR-UHFFFAOYSA-N 219.244 1.175 0 40 BDAB CC(=O)[C@@H]1CCN(C(=O)c2ccoc2)C1 244947560 DMEKNPJXDCOOED-SECBINFHSA-N 207.229 1.331 0 40 BDAB CCc1nc(CN2[C@@H](C)C[C@H](O)C[C@H]2C)no1 249054108 OSUFUNNCSPFTRW-ILWJIGKKSA-N 239.319 1.366 0 40 BDAB C[C@@H]1CO[C@@](C(=O)O)(c2ccccc2)O1 5064366 DKHAMJIWUNFPME-KCJUWKMLSA-N 208.213 1.359 0 40 BDAB Oc1nc(-c2ccccc2)nc2nncnc12 16970675 MPOSASMLIDEDOU-UHFFFAOYSA-N 225.211 1.187 0 40 BDAB CCOC(=O)/C=C\SCCC(=O)OC 17198591 GCMJULZQSGRRNO-ALCCZGGFSA-N 218.274 1.360 0 40 BDAB CN(C)c1cccc([C@@H]2CCCNC2)n1 19686785 JEQWEJVSTRSPOX-SNVBAGLBSA-N 205.305 1.615 0 40 BDAB N#[N+]NCc1ccc(O)c2ncccc12 19737222 XEZFPPWSKSUCNT-UHFFFAOYSA-O 201.209 1.798 0 40 BDAB CCn1c([P@@](C)(=O)O)nc2ccccc21 169336876 JIFADZJWQWDHSZ-UHFFFAOYSA-N 224.200 1.582 0 40 BDAB Cn1ncc2c(O)nc(N3CCC[C@H]4C[C@@H]43)nc21 521394176 HBYSJYZZFFHKTJ-CBAPKCEASA-N 245.286 1.058 0 40 BDAB C[C@H]1CN(Cc2ccccc2N)C[C@H](C)O1 19281673 IAWJSQBDZXHNLE-QWRGUYRKSA-N 220.316 1.878 0 40 BDAB in-vitro Cc1ccc(N2CCC[C@]3(CCNC3)C2)nn1 96217082 YUPQVENGVMINEX-CYBMUJFWSA-N 232.331 1.365 0 40 BDAB CC(C)(C)OC(=O)N1CCC[S@@](=N)(=O)CC1 953091184 ANFFOJIDNCDHGM-MRXNPFEDSA-N 248.348 1.674 0 40 BDAB Cc1noc(CN2CCC[C@@H](CF)C2)n1 880233705 DSQBVMZECRWGHY-VIFPVBQESA-N 213.256 1.560 0 40 BDAB Cc1ccnc(OC[C@@H]2CCCN2C)c1 113813173 ICJGCDWEYSGPPQ-NSHDSACASA-N 206.289 1.863 0 40 BDAB Cc1cc(C(=O)NC[C@@H]2CCN(C3CC3)C2)on1 40522672 RMEQNIBEXZZXGC-JTQLQIEISA-N 249.314 1.197 0 40 BDAB C[C@@H]1CCCN(CC(=O)N2CCCCC2)C1 32668127 NDRRYJTXADVHGX-GFCCVEGCSA-N 224.348 1.731 0 40 BDAB CN1CCN(C(=O)Nc2ccc(F)cc2)CC1 386890 MDBPFVSVLGYVCQ-UHFFFAOYSA-N 237.278 1.605 0 40 BDAB Fc1ccccc1Cc1nnc2n1CCNC2 53709748 UHJOVMGJJAJRFY-UHFFFAOYSA-N 232.262 1.111 0 40 BDAB in-vitro O=c1[nH]ncc(NCc2ccco2)c1Cl 53971 MWJWAJHIZMFOLQ-UHFFFAOYSA-N 225.635 1.628 0 40 BDAB CC(=O)Nc1ccccc1OC(=O)N(C)C 152067 PTALFAXFFFGWKP-UHFFFAOYSA-N 222.244 1.705 0 40 BDAB O=C(O)COc1ccc2nccnc2c1 266934 RGEKLKKRSPZDSM-UHFFFAOYSA-N 204.185 1.093 0 40 BDAB COC(=O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12 339334 ADUMHEIICWQYJW-KOLCDFICSA-N 249.291 1.429 0 40 BDAB CC(C)CN(C)C(=O)c1ccc(Cl)nn1 37485565 VJWBTWAXQUPJRW-UHFFFAOYSA-N 227.695 1.858 0 40 BDAB in-vitro CNC[C@@H]1CCN(C(=O)Cc2ccccc2C)C1 71143581 GVOMCYDNEWWLET-ZDUSSCGKSA-N 246.354 1.605 0 40 BDAB COC(=O)COc1ccc([C@@H](C)N)cc1OC 37698400 WPUHTZVSIKCAJR-MRVPVSSYSA-N 239.271 1.267 0 40 BDAB CC(C)(C)n1cc(CNCCn2cccn2)cn1 42351611 JMQSNVKXNXKCNI-UHFFFAOYSA-N 247.346 1.624 0 40 BDAB CN1C(=O)CN(CC(F)F)c2ccccc21 79014215 OJYYJPRGTPIDGH-UHFFFAOYSA-N 226.226 1.735 0 40 BDAB O=C(O)[C@H]1CCCN1C(=O)COc1ccccc1 1447058 CHMYZARZMLDZTJ-LLVKDONJSA-N 249.266 1.141 0 40 BDAB O=Cc1ccc2cc(C(=O)O)ccc2n1 1526633 YFYWQGDKKGHVAH-UHFFFAOYSA-N 201.181 1.746 0 40 BDAB CSC(=O)CNC(=O)Cc1ccccc1 1715429 CYIPLIURXXLPCH-UHFFFAOYSA-N 223.297 1.235 0 40 BDAB CCNc1ncnc2c1cnn2[C@@H]1CCCO1 2044693 HWUQZPKRYYDUIA-VIFPVBQESA-N 233.275 1.567 0 40 BDAB CCn1cc(C(=O)Nc2nccs2)c(C)n1 2761634 CSFIXZKOLXVNMY-UHFFFAOYSA-N 236.300 1.920 0 40 BDAB Cn1c(SCC(N)=O)nc2ccccc21 3125040 VHZLUQUHULNEQS-UHFFFAOYSA-N 221.285 1.151 0 40 BDAB COc1cccc(-c2nnc(NC(C)=O)o2)c1 4276033 OIZVPDOCJZLONF-UHFFFAOYSA-N 233.227 1.704 0 40 BDAB Cc1ccc(OCCNC[C@H](C)O)c(C)c1 8753732 RLTAZSDVRDXUJP-LBPRGKRZSA-N 223.316 1.653 0 40 BDAB C[C@@H]1CCCCN1Cn1ncn(C)c1=S 3258288 KWEMADHZBVHJSW-SECBINFHSA-N 226.349 1.783 0 40 BDAB CCCCNC(=O)N1CCC(N(C)C)CC1 58081783 BADPORIQZTYBGA-UHFFFAOYSA-N 227.352 1.522 0 40 BDAB CS(=O)(=O)c1cnc(Cl)nc1Cl 22199440 AIBQMCGVTXVLJE-UHFFFAOYSA-N 227.072 1.187 0 40 BDAB NCc1ccc(OC2CCOCC2)nc1 20357690 JSJZYSWMJJNYJC-UHFFFAOYSA-N 208.261 1.098 0 40 BDAB CCCNC(=O)c1cc(N)ccc1OCC 20155776 XOZZCCCCHIXWOC-UHFFFAOYSA-N 222.288 1.807 0 40 BDAB C[C@@H]1c2ccccc2N[C@H]2CNC(=O)[C@H]12 36379590 VWIRWASLWCIGMZ-PPKCKEKNSA-N 202.257 1.330 0 40 BDAB in-vitro COC(=O)[C@@H](C(C)C)N1CCC(C)CC1 22123335 DZFTVPOHLWWIRN-LLVKDONJSA-N 213.321 1.916 0 40 BDAB Cc1cc2ncc(C(=O)N3CCCC3)c(C)n2n1 12852520 WMDRMGVROSSYPJ-UHFFFAOYSA-N 244.298 1.582 0 40 BDAB CCc1ccc2c(c1)c(=O)ccn2CC(N)=O 64873733 ORZNXHQTSUMLOO-UHFFFAOYSA-N 230.267 1.049 0 40 BDAB CC(C)(C)C(=O)N1CSC[C@H]1C(=O)O 19438197 QBOICUCFKNPNND-LURJTMIESA-N 217.290 1.019 0 40 BDAB in-vitro CON(C)C(=O)Cn1ccc(=O)c2ccccc21 49378214 XOTZGPPSFUSULE-UHFFFAOYSA-N 246.266 1.021 0 40 BDAB Cc1cc(=O)[nH]cc1C(=O)Nc1ncccc1O 96009095 LVRVNFXQRGUVND-UHFFFAOYSA-N 245.238 1.036 0 40 BDAB Cc1cccc(NC(=O)NC[C@@H](O)C(C)C)n1 96013082 FDAQLUXJIKIHNG-SNVBAGLBSA-N 237.303 1.528 0 40 BDAB Cc1nc2cc3c(cc2n1CC(=O)O)OCCO3 6678455 ANUZRUJFMJRCDY-UHFFFAOYSA-N 248.238 1.201 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H]([C@H](C)N)C2)on1 70173040 JPZAPTUPEPHPFP-UWVGGRQHSA-N 237.303 1.182 0 40 BDAB C[C@@H]([C@@H](C)NCc1cnn(C)c1)n1cccn1 69490220 CWUVKBBDGDVUEX-MNOVXSKESA-N 233.319 1.356 0 40 BDAB CCOc1ccccc1CNCCN(C)C 22075425 RQCVDJIMSMBDSQ-UHFFFAOYSA-N 222.332 1.737 0 40 BDAB CCCNC(=O)CNC(=O)Nc1ccccc1 18173942 ZGKGAAGGMAZAFZ-UHFFFAOYSA-N 235.287 1.334 0 40 BDAB COc1ccc(C(=O)NCC(=O)O)cc1Cl 82551108 MNPMUKIVNYQWSP-UHFFFAOYSA-N 243.646 1.163 0 40 BDAB C[C@@]1(COC(=O)c2cccnc2)CCCO1 89919357 AGVLJFKGAQKOTC-LBPRGKRZSA-N 221.256 1.808 0 40 BDAB CCOC(=O)c1cccc2nn(C)cc12 72233314 LYKLAQOHKWMWOG-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB Cc1ccc(OCC(=O)c2cnn(C)c2)nc1 89652309 GSGUFGKEZGCSIN-UHFFFAOYSA-N 231.255 1.385 0 40 BDAB CN[C@](C)(C(=O)O)c1ccc(OC)cc1 37180643 NMMIAAFAWLRATC-NSHDSACASA-N 209.245 1.214 0 40 BDAB Cc1ncc(CN[C@@H](CC(C)C)C(=O)O)cn1 218755808 UKGARLNXYBIEOT-NSHDSACASA-N 237.303 1.374 0 40 BDAB OCc1cnnn1-c1ccc(Cl)cc1 62265230 WJJLCTKHIZKPLQ-UHFFFAOYSA-N 209.636 1.413 0 40 BDAB COc1ccc2[nH]cc(C(=O)C(=O)O)c2c1 26461936 LLZACTPLAJXJNU-UHFFFAOYSA-N 219.196 1.444 0 40 BDAB CCSc1ncc(CNCCC(=O)O)cn1 62717338 UMLPOHRRABVWRR-UHFFFAOYSA-N 241.316 1.153 0 40 BDAB Nc1nc2cc(Cl)cc(C(=O)O)c2o1 73639539 KAYVLJDCUAMIRR-UHFFFAOYSA-N 212.592 1.762 0 40 BDAB COc1cccc2c(=O)c3c(cnn3C)n(C)c12 487950 WMLPZOLFWQVHTD-UHFFFAOYSA-N 243.266 1.434 0 40 BDAB biogenic COc1cccc(CCCn2ccnn2)c1 128073803 JXDAFZPSTJWKEH-UHFFFAOYSA-N 217.272 1.920 0 40 BDAB CN(Cc1ccc2c(c1)OCO2)C1CCNCC1 36300558 QONQRVDVMXRSOZ-UHFFFAOYSA-N 248.326 1.599 0 40 BDAB CN(C)c1c(Cl)cncc1S(=O)(=O)O 72210808 NCXCNHUFEOGXMV-UHFFFAOYSA-N 236.680 1.048 0 40 BDAB CC(C)[C@@H]([C@H](CN)CO)N1CCCCC1 72210599 HLBGNVNRZIRRAK-NEPJUHHUSA-N 214.353 1.064 0 40 BDAB CCOC(=O)[C@H](N)CSC(F)(F)F 213345098 QHDPLYFRQAYGJP-SCSAIBSYSA-N 217.212 1.130 0 40 BDAB CCOC(=O)[C@@H](CN)[C@](C)(CC)N1CCCC1 72210436 DDUUSFCOUXACEG-YPMHNXCESA-N 242.363 1.389 0 40 BDAB Cc1n[nH]c(C(=O)O)c1Cc1c(C)noc1C 72220417 NVWMMUQKEHGYMR-UHFFFAOYSA-N 235.243 1.612 0 40 BDAB CCc1cc(CNC(=O)c2ccoc2C)[nH]n1 79002214 JRHDDMDQSMJMCE-UHFFFAOYSA-N 233.271 1.804 0 40 BDAB O=C(O)c1ccc2nc(C3CC3)nn2c1 82749730 NQGUSOCLFZYOQB-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB C[C@@H](c1nccs1)N1CCC[C@H](O)C1 43220357 JOPMEOYAIBKDPT-IUCAKERBSA-N 212.318 1.661 0 40 BDAB COc1ccc(C(=O)NCc2nc(C)no2)cc1 44454795 FJZUOJBYHPJNBC-UHFFFAOYSA-N 247.254 1.317 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@H]2N)c(OC)c1 82331248 TUJBJQKETRTNLU-NWDGAFQWSA-N 236.315 1.060 0 40 BDAB C[C@@H](O)[C@@H](N)C(=O)Nc1ccc2ccccc2c1 90733485 UJFAUIPJOQKLMK-NOZJJQNGSA-N 244.294 1.486 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@@H]2CNCC[C@H]21 96249213 FTALEENNIGJITL-DGCLKSJQSA-N 248.301 1.650 0 40 BDAB NC(=O)c1ccc(Br)c(Cl)n1 95830237 DXOMURDKCOWQND-UHFFFAOYSA-N 235.468 1.596 0 40 BDAB O=C(NC[C@H]1CO1)c1c(F)cccc1Cl 95096881 YQVHBMIYJDOCHW-LURJTMIESA-N 229.638 1.608 0 40 BDAB CC(C)OCc1ncn2c1CNCCC2 96259998 BYXHNQKPPSODKH-UHFFFAOYSA-N 209.293 1.301 0 40 BDAB CCC(=O)NC[C@@H](O)Cc1ccc(F)cc1F 96502974 NWTHLMUWWKQJJV-JTQLQIEISA-N 243.253 1.394 0 40 BDAB COCc1cncc2c1CCN(CC1CC1)C2 96189297 ZKCSHIPCBXGJNN-UHFFFAOYSA-N 232.327 1.996 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccccc1F 242688669 VWHZWDWGOAOBKG-WDEREUQCSA-N 237.274 1.644 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1[C@@H]2O 256053407 RINRTCPEHBWEKD-DOLQZWNJSA-N 227.304 1.671 0 40 BDAB CNc1cc(C)nc([C@@H]2CNCCO2)c1 257342056 ZMWVRWQHGJLVKL-NSHDSACASA-N 207.277 1.093 0 40 BDAB Cc1cc(-c2nccnc2C2CCNCC2)[nH]n1 257278494 OCLVZVJWPVQNCQ-UHFFFAOYSA-N 243.314 1.642 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1ncccn1 56906762 ZMVACOSNCGTODH-SECBINFHSA-N 205.261 1.491 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1ccc(C)o1 82502678 QWOZMASHQFUKLK-MRVPVSSYSA-N 211.217 1.240 0 40 BDAB O=C(N1CC[C@H](O)C1)C1(c2ccc(F)cc2)CC1 61704644 CAMFSWNHQADDRI-LBPRGKRZSA-N 249.285 1.451 0 40 BDAB O=C(Nc1cn[nH]c1)c1ccncc1F 83094249 ZRFRNWUTUALJLQ-UHFFFAOYSA-N 206.180 1.196 0 40 BDAB NCc1ccc2c(c1)O[C@@H](F)C(F)(F)O2 91252486 MKIUENBFZYJBFC-MRVPVSSYSA-N 219.162 1.805 0 40 BDAB CCC(=O)Nc1cccc(S(C)(=O)=O)c1 16782936 GVGFXRLIDNTDFB-UHFFFAOYSA-N 227.285 1.439 0 40 BDAB CCC(=O)N1CCc2ccc(NC(C)=O)cc2C1 8736952 SAFPMGLFTLZJKT-UHFFFAOYSA-N 246.310 1.940 0 40 BDAB CCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)O 5171452 VBVGARFPXYFGCF-GFCCVEGCSA-N 249.310 1.989 0 40 BDAB Cc1c(C(N)=S)nnn1-c1cccc(F)c1 13363138 AQKBJXHCXBAJCZ-UHFFFAOYSA-N 236.275 1.349 0 40 BDAB CCOC(=O)[C@@]12CC=CCN[C@@H]1CCC2 19530249 HZRXQOZZQMSECJ-ZYHUDNBSSA-N 209.289 1.638 0 40 BDAB Cc1ccc(C)c(-n2cnc(CO)c2)c1 205306466 SEOMSPGDCYUDJS-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB O=C1NCCC[C@@H]1Cc1ccccc1F 157318697 KXWQVALEMSPENQ-SNVBAGLBSA-N 207.248 1.894 0 40 BDAB Cc1cc(Br)cc2nncn12 1857793633 KOMDWBIPQTXBKX-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CC(=O)c1cccc(Nc2cn[nH]c(=O)n2)c1 12112620 PFJRIYOWGSZDRC-UHFFFAOYSA-N 230.227 1.111 0 40 BDAB N[C@@H](Cc1ccc(Cl)s1)C(=O)O 19477670 KBRYNRGWSFULRU-YFKPBYRVSA-N 205.666 1.356 0 40 BDAB CC(=O)N[C@H](C)C(=O)CCCC[C@@H](C)C(=O)O 31166908 UALLEVOGEQZKSX-RKDXNWHRSA-N 243.303 1.361 0 40 BDAB biogenic,in-vitro CCNC(=O)NC(=O)CSC1CCCC1 5895938 XEPVDTMWCYOTPU-UHFFFAOYSA-N 230.333 1.508 0 40 BDAB O=C(CN1CCSCC1)N1CCCCC1 41366808 HRNIJFUPCDFNJP-UHFFFAOYSA-N 228.361 1.048 0 40 BDAB CCCC(=O)N[C@@H](O)C(Cl)(Cl)Cl 2009784 AVFRDELHYNUUQR-YFKPBYRVSA-N 234.510 1.591 0 40 BDAB COCC(=O)N[C@@H](C)c1cc(F)ccc1F 40069756 YFNBIKZSGYROQO-ZETCQYMHSA-N 229.226 1.788 0 40 BDAB COC[C@@H](C)NC(=O)[C@]1(C)CC1(Cl)Cl 40161026 ZMSDOIMAGXDBHD-SVRRBLITSA-N 240.130 1.721 0 40 BDAB CN1CCNC[C@H]1c1ccccc1Cl 20268294 KYCQLULJKCTVMY-NSHDSACASA-N 210.708 1.916 0 40 BDAB in-vitro CC[C@@H]1CCCN(C(=O)c2cccc(N)n2)C1 51070878 NMWOVARWOHEPGG-SNVBAGLBSA-N 233.315 1.926 0 40 BDAB CN(C)C(=O)c1coc(Br)c1 32779932 PFMZXEUQFOAFPO-UHFFFAOYSA-N 218.050 1.744 0 40 BDAB Cc1ccc2c(c1)C(C)(C)[C@]1(C)NC(=O)CN21 517837 RRCUVEQOVCHJJL-CQSZACIVSA-N 230.311 1.939 0 40 BDAB biogenic Nc1ccc2c(c1)ncc1c(O)n[nH]c12 53994965 IGRDWMMMFPHWBA-UHFFFAOYSA-N 200.201 1.399 0 40 BDAB Cc1cccc(C(=O)NC[C@H]2CCCNC2)c1 19391478 UACUOYIGVCUZPR-LBPRGKRZSA-N 232.327 1.724 0 40 BDAB Cc1cccc(C)c1Nc1cc(=O)[nH]c(=O)[nH]1 322342 OBYKLXNWJRJHTN-UHFFFAOYSA-N 231.255 1.424 0 40 BDAB Nc1cc(-c2cncnc2[C@@H]2CCNC2)ccn1 77010718 XRFGVGPSSBMILT-SNVBAGLBSA-N 241.298 1.198 0 40 BDAB CSc1nc(NN(C)C)c2nc(C)[nH]c2n1 1845521 GHFUJZDKPMYXBS-UHFFFAOYSA-N 238.320 1.272 0 40 BDAB Cc1ncc(C(N)=O)c(C)c1Br 3881106 IUCHXZOCUXMPRA-UHFFFAOYSA-N 229.077 1.560 0 40 BDAB COC(C)(C)CNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 102707132 MXIRTYZNPZDVMO-GARJFASQSA-N 223.316 1.740 0 40 BDAB c1csc(-c2nc(-c3cnccn3)n[nH]2)c1 54699966 SWKBJHHAFZQSSP-UHFFFAOYSA-N 229.268 1.990 0 40 BDAB COc1ccc([C@@H]2CCC(=O)NC2=O)cc1 57939545 UTEUBBDWRDGRCU-JTQLQIEISA-N 219.240 1.215 0 40 BDAB CN1CCC(N(C)CC[C@@H]2CCCNC2)CC1 51918875 BAQISSFLFFFDPD-ZDUSSCGKSA-N 239.407 1.402 0 40 BDAB O=C(O)CCCNC(=O)c1cccnc1Cl 2027204 UMXSSTMISMBXPS-UHFFFAOYSA-N 242.662 1.330 0 40 BDAB N=C(N)NC[C@H](c1ccco1)N1CCCCC1 58112061 WSRPZALNMALADJ-SNVBAGLBSA-N 236.319 1.290 0 40 BDAB Cc1nn(C)cc1CNC(=O)C1CCC1 28218890 NSEZAXXCFLZUOP-UHFFFAOYSA-N 207.277 1.145 0 40 BDAB O=C(c1cc(-c2ccco2)[nH]n1)N1CCOCC1 28267948 IJYSNMCWTJHNSR-UHFFFAOYSA-N 247.254 1.142 0 40 BDAB CCOc1ccc(C(=O)NCCCO)cc1C 22250593 BTLHFURZZPHSBV-UHFFFAOYSA-N 237.299 1.506 0 40 BDAB NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2 36897167 LTMCNIOAUBGLNJ-MRVPVSSYSA-N 229.663 1.103 0 40 BDAB in-vitro COC[C@H](C)NC(=O)[C@@H]1COc2ccccc2C1 12888115 QSFZCUIEWFWMCN-JQWIXIFHSA-N 249.310 1.389 0 40 BDAB Cc1ccc(-c2n[nH]c(CC(=O)O)n2)cc1 26440601 VAASCPKLFTZZDQ-UHFFFAOYSA-N 217.228 1.407 0 40 BDAB Cc1c(C(=O)O)nnn1-c1ccc2c(c1)CCC2 37312239 DKXBLKWAKIBPPD-UHFFFAOYSA-N 243.266 1.763 0 40 BDAB in-vitro O=C(O)CNC(=O)c1ccc(-n2cccc2)cc1 3888797 FIKPYUNKXLFIAT-UHFFFAOYSA-N 244.250 1.292 0 40 BDAB Cc1nc(-c2cncnc2[C@@H]2CCCNC2)no1 19695373 KWBUKJPAJVYZRR-SECBINFHSA-N 245.286 1.302 0 40 BDAB CC[C@@H](C)NC(=O)CSc1nnc(N)s1 4520740 GJPVRXVTZKPXPO-RXMQYKEDSA-N 246.361 1.127 0 40 BDAB O=C(C[C@@H]1OC(=O)c2ccccc21)NC1CC1 6508006 DGIQDJDOCBXCDZ-NSHDSACASA-N 231.251 1.567 0 40 BDAB C1CCN([C@@]23CNC[C@@]24CCC[C@@H]43)CC1 110748438 IWXSHYOAUPKULC-YNEHKIRRSA-N 206.333 1.614 0 40 BDAB CN1C[C@H](c2nc3ccccc3n2C)CC1=O 6665556 FXQVOHMFBXRGQW-SECBINFHSA-N 229.283 1.519 0 40 BDAB COc1ccccc1CN(C)[C@H](C)C(N)=O 15296278 FADDOLNIEDYARH-SECBINFHSA-N 222.288 1.001 0 40 BDAB C[C@H](c1cccc(F)c1)N1CCC(=O)NC1=O 94204667 PRQLZQIEEZSDIZ-MRVPVSSYSA-N 236.246 1.829 0 40 BDAB O=C(O)[C@@H](c1ccccc1F)N1CCOCC1 16771226 USMNBHYRDJXRLK-LLVKDONJSA-N 239.246 1.284 0 40 BDAB biogenic,in-vitro CCCc1cc([C@H]2CCCN2CCN)no1 22763146 ICVICHPXPAUQSO-GFCCVEGCSA-N 223.320 1.723 0 40 BDAB CCCN1CCN(CCOCC)[C@H](C)C1 69951906 REPNFEWSVDHOOW-GFCCVEGCSA-N 214.353 1.439 0 40 BDAB COC(=O)c1cc(N)cc(Cl)c1F 88121870 DYBYFJVZYLADLU-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB in-vitro C[C@@]1(CNC(=O)c2ccc[nH]2)CCCC[C@H]1O 75093646 BVZVBZPDBZAQDN-YPMHNXCESA-N 236.315 1.686 0 40 BDAB CCOC(=O)[C@]1(C)CCCN1CCCOC 89978194 OFOIBSMRLSBDAL-LBPRGKRZSA-N 229.320 1.441 0 40 BDAB CS[C@H](C)CNC(=O)N[C@H](C)[C@@H]1CCCO1 89900866 RFWHLZYFKTWYSS-BBBLOLIVSA-N 246.376 1.605 0 40 BDAB COC[C@@H](C)OC(=O)c1ccccc1OC 79102156 XGMNMSUTHYMDEI-SECBINFHSA-N 224.256 1.887 0 40 BDAB CC(=O)OC(CNc1ccccc1)OC(C)=O 26893773 UBSRDVFWZYVGNE-UHFFFAOYSA-N 237.255 1.551 0 40 BDAB N[C@H](CCn1ccnc1)c1ccccc1 4343554 PCQUTABEOMKBTK-GFCCVEGCSA-N 201.273 1.973 0 40 BDAB Cc1cc(N2CCOCC2)c(N)c(C)n1 1554770613 LYGGIKLZZILDGC-UHFFFAOYSA-N 207.277 1.117 0 40 BDAB Cc1nc2cc(S(N)(=O)=O)ccc2s1 68675328 MEOCEXFHSQFDRG-UHFFFAOYSA-N 228.298 1.252 0 40 BDAB Cn1nc(-c2cc(F)ccc2F)cc1N 36938226 MAORPMSATSLABR-UHFFFAOYSA-N 209.199 1.948 0 40 BDAB CN(Cc1ccccc1)C[C@H]1CCCN1CCO 79414106 RSXMOGVTLJQRHR-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB Cc1noc(C2(NC(=O)OC(C)(C)C)CC2)n1 79387572 GBSXKDTZTGUVFN-UHFFFAOYSA-N 239.275 1.892 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(CN)C[C@H]2C1 76685764 RJVLJEBUNGKANQ-FGWVZKOKSA-N 240.347 1.838 0 40 BDAB CC(=O)Oc1ccccc1/C=C/C(=O)O 156511 UXOWQQCLBQBRMQ-VOTSOKGWSA-N 206.197 1.710 0 40 BDAB in-vitro CN(C)C(=O)[C@@H]1C[C@@H](O)c2cc(F)ccc2O1 72220798 FACDZWGGGWMJJI-KOLCDFICSA-N 239.246 1.098 0 40 BDAB CCn1ncc2c1CC[C@H](C(=O)OC)C2 122759089 FRSNROAFOFLRQG-QMMMGPOBSA-N 208.261 1.181 0 40 BDAB CCN1CCN(c2ncc([C@@H](C)O)cc2C)CC1 72222585 ZSUVPGWMEVXJLL-GFCCVEGCSA-N 249.358 1.585 0 40 BDAB CN(CC1CC1)c1ccc(C(=O)O)nn1 37926143 PPLGUQWOZOMPLR-UHFFFAOYSA-N 207.233 1.021 0 40 BDAB O=C(O)c1cnn2c(O)cc(C(F)(F)F)nc12 71475218 ZHNNRWOXYZLYJT-UHFFFAOYSA-N 247.132 1.152 0 40 BDAB Cc1csc(CCN2CCCC2=O)n1 71915827 SFJVDTLZHZJCAT-UHFFFAOYSA-N 210.302 1.616 0 40 BDAB O=C(CC1(O)CCCCC1)N1CCCC1 74164720 NUBFYGPGQZNTBU-UHFFFAOYSA-N 211.305 1.694 0 40 BDAB CC(C)(C)OC(=O)NCC1(F)CC(=O)C1 44830692 ITTGKFJKNBXQAG-UHFFFAOYSA-N 217.240 1.582 0 40 BDAB CC(C)COCCN(C)C[C@@H]1CCCO1 225723304 LWSJPZIISYZHFT-LBPRGKRZSA-N 215.337 1.770 0 40 BDAB CC(=O)c1c[nH]c2c(F)cccc2c1=O 40176330 AACPNQREZYJKJP-UHFFFAOYSA-N 205.188 1.870 0 40 BDAB CC(C)N1CCC(=O)Nc2cccnc21 86160169 LQDLILVVYLTYTQ-UHFFFAOYSA-N 205.261 1.639 0 40 BDAB COC(=O)C1(Oc2cccc(C=O)c2)CC1 85392206 OWOMVTDBXWNRQP-UHFFFAOYSA-N 220.224 1.584 0 40 BDAB Cc1cccc(Oc2[nH]nnc2C(=O)O)c1 225809920 AGADPPQXFOLVAC-UHFFFAOYSA-N 219.200 1.604 0 40 BDAB COCC(=O)N1CCc2sc(Cl)cc2C1 335442064 OWJXCZHIEPROJB-UHFFFAOYSA-N 245.731 1.933 0 40 BDAB CC(C)C[C@H](N)c1nc(O)c2ccncc2n1 96510442 RORHIJDTEIQPRU-VIFPVBQESA-N 232.287 1.776 0 40 BDAB CCCN(C(=O)OC)c1cccnc1N 95097713 YZEHFJFWRAHLLG-UHFFFAOYSA-N 209.249 1.647 0 40 BDAB COCCN(Cc1cccs1)C[C@@H](C)N 96523891 PPOYLRZJDSCXJQ-SNVBAGLBSA-N 228.361 1.544 0 40 BDAB O=C(Cc1ccc2c(c1)CCO2)Nc1cc[nH]n1 49449895 OOUFWPOBNNRSPH-UHFFFAOYSA-N 243.266 1.526 0 40 BDAB CS(=O)(=O)N1CCCc2c(F)cccc21 98018373 QMNAXESYYGSCAE-UHFFFAOYSA-N 229.276 1.538 0 40 BDAB Cc1cccc(-c2cc(=O)n(CC(=O)O)cn2)c1 96530987 VGPBZRLDEXNDIJ-UHFFFAOYSA-N 244.250 1.303 0 40 BDAB COC(=O)c1ccc(N2C[C@@H]3CCC[C@H]3C2)nn1 96462065 LHFHIYPHOJCWPH-UWVGGRQHSA-N 247.298 1.500 0 40 BDAB Nc1cc2c(n(C(F)F)c1=O)CCC2 252508179 XFQZFIUAKCQMKP-UHFFFAOYSA-N 200.188 1.314 0 40 BDAB Cc1cnn(C)c1CNc1cn(C)nc1C 256055158 ZLYIZDPBZBKAAY-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CSc1c2c(cc3c1OCO3)[C@@H](O)CNC2 261829841 ULXBGLVQODISGB-QMMMGPOBSA-N 239.296 1.274 0 40 BDAB CC(C)n1ncc2c1C[C@@H](C(=N)N)CC2 575424511 MBDPPARABSFRDV-QMMMGPOBSA-N 206.293 1.505 0 40 BDAB C[C@H]1CCCCN1Cc1nn(C)cc1C(=O)O 575441501 SDFIFUWYBTZKIJ-VIFPVBQESA-N 237.303 1.493 0 40 BDAB CN[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 498036776 XMTRPEYIALXYDZ-URLYPYJESA-N 240.347 1.851 0 40 BDAB COC(=O)c1cccc(-c2ccc(C(N)=O)o2)c1 685937818 TZQDVSYKZNANHX-UHFFFAOYSA-N 245.234 1.832 0 40 BDAB O=C(Nc1ccc2c(c1)CCO2)[C@@H]1CCCCN1 37045094 KPKWINPWAWXHOU-LBPRGKRZSA-N 246.310 1.702 0 40 BDAB in-vitro FC(F)(F)CN1CC(COc2cccnc2)C1 1776001563 FDDBGPRKEUTYGT-UHFFFAOYSA-N 246.232 1.955 0 40 BDAB CCCCCNC(=O)[C@@H](N)Cc1ccccc1 54918278 KDLSHPBEHRNUIN-ZDUSSCGKSA-N 234.343 1.863 0 40 BDAB CO[C@@H](CNC(=O)c1cnccn1)C(C)(C)C 73218898 FATZSHBCYAQAHP-JTQLQIEISA-N 237.303 1.268 0 40 BDAB O=C(NCCC1CC1)N[C@H](CO)c1ccccc1 74819629 JJCUQLVQPBCRIP-CYBMUJFWSA-N 248.326 1.819 0 40 BDAB O=C(CCC1CCCC1)N1CCOCC1 5382476 VAUGRTGEHCZZEY-UHFFFAOYSA-N 211.305 1.816 0 40 BDAB COC(=O)c1ccc(OC)nc1Br 95830466 QTEYDTHXMHRDGR-UHFFFAOYSA-N 246.060 1.639 0 40 BDAB in-vitro CN(CC(=O)N1CCCC1)c1cccc(O)c1 195544425 PCFIDHPNFCGHLR-UHFFFAOYSA-N 234.299 1.451 0 40 BDAB CCC[C@@H](C)CC(=O)N(C)[C@@H](C)C(=O)O 95424694 NLTQJHQUWJTMRY-BDAKNGLRSA-N 215.293 1.744 0 40 BDAB OC[C@H]1CCCCN1CCCN1CCCCC1 97103406 KQFOABMTUWWMLQ-CQSZACIVSA-N 240.391 1.709 0 40 BDAB CC(=O)CCCS(=O)(=O)c1ccccc1 1595596 LBJLEWKUPTYQMS-UHFFFAOYSA-N 226.297 1.830 0 40 BDAB CCNc1nc(NCC)nc(OCC)n1 2011034 NXUZDQKHGHVXKN-UHFFFAOYSA-N 211.269 1.134 0 40 BDAB COc1nn(C)cc1C(=O)Nc1ccc(F)cc1 9069791 LUYLINRPTVPFGI-UHFFFAOYSA-N 249.245 1.820 0 40 BDAB ClC(Cl)(Cl)COC[C@H]1CO1 148024119 JTJWROJNUOCWRS-BYPYZUCNSA-N 205.468 1.772 0 40 BDAB Cc1nccc(OC[C@@H]2CCCN2C)n1 585652790 WQUBUWINRGMFEG-JTQLQIEISA-N 207.277 1.258 0 40 BDAB c1ccc(C2=NNc3cccc[n+]3C2)cc1 5119143 JGJCQHODPYSQEG-UHFFFAOYSA-O 210.260 1.804 0 40 BDAB COc1ccc2c(c1)C[C@H](CCN)C(=O)N2 11982893 MPEDRNOBJCJUCH-QMMMGPOBSA-N 220.272 1.155 0 40 BDAB O=C(O)[C@H]1[C@@H](C(=O)N2CCCC2)[C@H]2CC[C@@H]1C2 13119489 YLFMXKNMYTYVQE-ZRUFSTJUSA-N 237.299 1.356 0 40 BDAB CCN(CC)CC(CN(CC)CC)NC 19365992 GVXDSWKZHIOMDG-UHFFFAOYSA-N 215.385 1.258 0 40 BDAB COc1cccc(OC)c1-c1cc(N)[nH]n1 19423865 GQFMJSYTOFJUCH-UHFFFAOYSA-N 219.244 1.676 0 40 BDAB NCCc1noc(-c2cccc(Cl)c2)n1 19682115 IKODSGDUFSSWGZ-UHFFFAOYSA-N 223.663 1.891 0 40 BDAB COc1ccc2c(c1)nc(CCCN)n2C 11567873 PXVSHIGUWQPRQH-UHFFFAOYSA-N 219.288 1.473 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)c2ccc[nH]c2=O)o1 23306823 ZVWKBUWOBZESSC-SECBINFHSA-N 246.266 1.767 0 40 BDAB CCC1(NC(=O)[C@@H]2NCC2(C)C)CCOCC1 662861321 ABJKUKDKUDGESJ-JTQLQIEISA-N 240.347 1.060 0 40 BDAB COCC(=O)N[C@H](C)COc1ccccc1 55733899 UFDGDXMATKELOD-SNVBAGLBSA-N 223.272 1.217 0 40 BDAB O=C(c1ccc2nncn2c1)N1CCCCC1 95393489 KBLBVBCCSZJACB-UHFFFAOYSA-N 230.271 1.355 0 40 BDAB O=C(NCC1CC1)c1cn(CC2CCCC2)nn1 2086846614 AQDGTIIKWDLAKF-UHFFFAOYSA-N 248.330 1.608 0 40 BDAB CC(C)CCNC(=O)C(=O)NC(C)(C)C 6325527 XORIJDLBIZNBNV-UHFFFAOYSA-N 214.309 1.063 0 40 BDAB CC(=O)NCc1ccc(N2CCCC2)nc1 30634281 JMXCRZKHZDKDPO-UHFFFAOYSA-N 219.288 1.318 0 40 BDAB O=C(NCCc1ccccc1)c1ccc(O)nn1 547236 WXVXRTJXNGYJIP-UHFFFAOYSA-N 243.266 1.155 0 40 BDAB Cn1cnnc1SCCc1ccccn1 40465684 RWXGVXBSJJLZPF-UHFFFAOYSA-N 220.301 1.545 0 40 BDAB COCC(=O)Nc1ccsc1C(=O)OC 40431660 JVKPDYXRZGEXLX-UHFFFAOYSA-N 229.257 1.120 0 40 BDAB CO[C@@H]1CN[C@H](c2nc(-c3cccnc3)c[nH]2)C1 40637906 YSCCZNNXGFUKFS-QWRGUYRKSA-N 244.298 1.521 0 40 BDAB in-vitro COc1ccc(CNCc2cc[nH]n2)c(OC)c1 41013791 JAKLZDMPHOBXFB-UHFFFAOYSA-N 247.298 1.717 0 40 BDAB CC(C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 102706276 SBUPRJCPIBHZOI-GWOFURMSSA-N 231.295 1.592 0 40 BDAB COc1ccc(NC(=O)c2ccc(=O)oc2)cc1 544731 ANBAZUFMYNLSMG-UHFFFAOYSA-N 245.234 1.901 0 40 BDAB CC[C@H](NC(=O)c1ccccc1)c1nnn[nH]1 95161848 BNWOKUDNXYXJPC-VIFPVBQESA-N 231.259 1.081 0 40 BDAB CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NC1CC1 97165780 GRJRTMSIDWQXBG-KOLCDFICSA-N 240.347 1.899 0 40 BDAB CCc1ncc(C(=O)Nc2cnccn2)s1 97146435 SCDOKJNSLJRCRX-UHFFFAOYSA-N 234.284 1.748 0 40 BDAB O[C@@]12CCCC[C@@H]1C[n+]1ccccc1C2 1704545 IXSIAVPKHQVMHL-DGCLKSJQSA-N 204.293 1.452 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccsc1 54460255 MEBCKGRPCCSOIN-NSHDSACASA-N 238.356 1.962 0 40 BDAB C[C@@H](NC(=O)NCCO)c1ccc(Cl)s1 42874456 BILVVFQYYRMWCF-ZCFIWIBFSA-N 248.735 1.754 0 40 BDAB CCOC(=O)/C=C(/C)CC(=O)OCC 4887125 ZKOYUECOZRNJDN-VURMDHGXSA-N 200.234 1.449 0 40 BDAB CONC(=O)CCc1c[nH]c2ccccc12 24830777 GTEVSMAODIMECZ-UHFFFAOYSA-N 218.256 1.778 0 40 BDAB COc1ccc(Cl)cc1NC(N)=O 1598915 JPVILVJYWBWPQQ-UHFFFAOYSA-N 200.625 1.839 0 40 BDAB CCCNC(=O)[C@H](C)Oc1cccc(OC)c1 22524323 PWDPONGUDNACRS-JTQLQIEISA-N 237.299 1.989 0 40 BDAB COc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1 57352251 YMJVGYNQYGITSQ-UHFFFAOYSA-N 241.250 1.698 0 40 BDAB O=C([C@@H]1CCCN1)N1CC[C@H](c2ccccc2)C1 50600055 XUIPDWXBFAAFNG-KBPBESRZSA-N 244.338 1.755 0 40 BDAB C[C@H]1CN(C)[C@H](C)C[C@H]1NCCCN(C)C 102761558 ZFMHJCHHDNGZAM-YNEHKIRRSA-N 227.396 1.256 0 40 BDAB CCn1nc(C)c2ncnc(N(C)C)c21 57280042 VUMUQUGVRSLGQZ-UHFFFAOYSA-N 205.265 1.221 0 40 BDAB COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@@H]1[C@H]1C=C[C@H]21 100547953 PPINETRWBOZSGM-AXTSPUMRSA-N 246.262 1.247 0 40 BDAB CC1(C)CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 64875775 UJTRSDXPHIPIHC-UHFFFAOYSA-N 247.250 1.674 0 40 BDAB CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41 104276088 PJUWVJLCTJNVIF-UOVHBDCXSA-N 222.309 1.544 0 40 BDAB CCc1cc(N)c(OC)c(C(=O)OC)c1 57339220 TVQLSMGKMDKSBZ-UHFFFAOYSA-N 209.245 1.626 0 40 BDAB Cc1ccc(-n2nnc(CO)c2C)cc1 12274189 PFVJUIOKJALURS-UHFFFAOYSA-N 203.245 1.376 0 40 BDAB CC(=O)N[C@H](C(=O)N1CCC(C)CC1)C(C)C 12916730 TVIAKYBRZURXMN-LBPRGKRZSA-N 240.347 1.406 0 40 BDAB Cc1ccc(O)c(C(=O)NC[C@@H]2CCCO2)c1 12978753 CWBPPROORNMOAF-JTQLQIEISA-N 235.283 1.609 0 40 BDAB CCOC(=O)c1cc(NC(=O)c2ccc[nH]2)[nH]n1 97232723 JJKRXRGSVRHUBY-UHFFFAOYSA-N 248.242 1.167 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCN(c2ccccn2)CC1 13744908 YDNYCGWHOZEYEE-RYUDHWBXSA-N 245.326 1.386 0 40 BDAB CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)O 5123928 PYGHVJGHLGZANA-POHAHGRESA-N 223.203 1.387 0 40 BDAB biogenic,in-vitro COC[C@]1(C)NC(=O)N(Cc2ccccc2)C1=O 66084195 GULPDCGBRGTWPM-ZDUSSCGKSA-N 248.282 1.144 0 40 BDAB O=C(NCc1ccccn1)C(F)(F)F 5937010 SCEMKHWGDPXKIJ-UHFFFAOYSA-N 204.151 1.260 0 40 BDAB in-vitro N=C(N)NCc1cccc2cccnc12 69350349 NEWLGBDKROCTBN-UHFFFAOYSA-N 200.245 1.218 0 40 BDAB OCCN1CCC(CNCc2ccco2)CC1 69431879 PYUNDLJJQHJREK-UHFFFAOYSA-N 238.331 1.074 0 40 BDAB CC(C)C(=O)Nc1nc2c(c(=O)[nH]1)CCCC2 17950700 ULCAEYSNJBZTEU-UHFFFAOYSA-N 235.287 1.243 0 40 BDAB O=C(O)c1cccn2nc(C3CC3)nc12 82749629 HKIPOCMPXMNSHA-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB COC[C@H](C)N(C)C(=O)Cc1ccc(C)nc1 95954015 OQCHXYQUHXOLTC-NSHDSACASA-N 236.315 1.426 0 40 BDAB CN1CCC[C@H](c2cccc(N(C)C)n2)C1 72381281 YONCOEFAOFFNFI-NSHDSACASA-N 219.332 1.957 0 40 BDAB O=C(CCCCCC(=O)NC1CC1)NC1CC1 89598191 DGFPVJCMZPAYID-UHFFFAOYSA-N 238.331 1.494 0 40 BDAB CC1(C)C(=O)NCCN1C(=O)c1ccccc1 21009437 OMHGLFLMUBJWAU-UHFFFAOYSA-N 232.283 1.037 0 40 BDAB COc1cccc(CN)c1OC(F)F 35413038 BAPVXBFFQAGZOJ-UHFFFAOYSA-N 203.188 1.755 0 40 BDAB CCSc1ncc(CN[C@@H](CC)CO)cn1 62717290 FEXQRJLPQBHODN-JTQLQIEISA-N 241.360 1.449 0 40 BDAB CCCCNC(=O)c1cnc(SC)nc1 33659777 NFQYQVYXMORDKN-UHFFFAOYSA-N 225.317 1.728 0 40 BDAB COC(=O)c1ccccc1SCC(=O)O 34542590 KLSFKYLFVHNQEP-UHFFFAOYSA-N 226.253 1.650 0 40 BDAB Cc1ccc(Oc2n[nH]nc2C(=O)O)cc1C 39319297 PNZAUNCEVDWACJ-UHFFFAOYSA-N 233.227 1.912 0 40 BDAB O=C(O)[C@@H]1C[C@H]2CC[C@@H]([C@H]1C(=O)O)C21CC1 3852256 PKIYTJNFACUKEC-HXFLIBJXSA-N 224.256 1.598 0 40 BDAB biogenic CC(=O)N1CCC[C@H]1c1cccnc1N(C)C 72212650 SDYBDQQUPGYJMB-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB Cn1nc(C(=O)O)cc1NC(=O)c1ccccc1 32500652 CHLGZOGLEAOOHB-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB CCN1CCOC[C@@H]1C(=O)NCc1ccccc1 217464933 JXDZNIHQFMSPPN-CYBMUJFWSA-N 248.326 1.024 0 40 BDAB Cc1cc(N(C)C)nc(CC2CCN(C)CC2)n1 72370194 GXQFIHKKUSCJDR-UHFFFAOYSA-N 248.374 1.735 0 40 BDAB COC(=O)[C@@H](C)c1ccc(OC)c(OC)c1 39642508 DUMQFLGJMUWUPV-QMMMGPOBSA-N 224.256 1.980 0 40 BDAB CCNC(=O)c1cn2ccc(C)cc2n1 32815007 YRMILIYIJAEVQH-UHFFFAOYSA-N 203.245 1.392 0 40 BDAB NCCc1nc2cc(-n3cccc3)ccc2[nH]1 74000589 OSLSWSLGRPGOCN-UHFFFAOYSA-N 226.283 1.855 0 40 BDAB CCCNc1ccc(C(=O)NCC)cc1N 133120037 QDXGBETVVAMZEJ-UHFFFAOYSA-N 221.304 1.840 0 40 BDAB CCn1nc(C)c(CCC(=O)NC(C)C)c1C 72240473 HOGLXESFQDTBSQ-UHFFFAOYSA-N 237.347 1.977 0 40 BDAB Cc1nc(I)ccc1C=O 72219666 ZCEGJYVHUZFAHG-UHFFFAOYSA-N 247.035 1.807 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@H](O)CN 72207827 CDFMLBYKFFGCGO-NXEZZACHSA-N 244.335 1.096 0 40 BDAB Fc1ccc(CO[C@H]2CCNC2)c(F)c1 42782979 FPDUPDWIPPINDH-JTQLQIEISA-N 213.227 1.843 0 40 BDAB CN(C)C(=O)C1(c2ccccc2)CCOCC1 225108969 UBGGWNCQHIXWBP-UHFFFAOYSA-N 233.311 1.823 0 40 BDAB CCOC(=O)c1c(C2CCCC2)n[nH]c1O 225809328 YGDUTUPUIZJHIR-UHFFFAOYSA-N 224.260 1.950 0 40 BDAB C[C@H]1CN(CC(=O)O)C[C@H](c2ccccc2)O1 225449326 OADUWLBOCYHQFW-CMPLNLGQSA-N 235.283 1.533 0 40 BDAB Cc1ccccc1OCc1nc(N)cc(=O)[nH]1 49468780 ASLJEVHNRWQQNW-UHFFFAOYSA-N 231.255 1.240 0 40 BDAB CCNC(=O)N(C)[C@@H]1CCN(CC)C[C@@H]1C 84791008 VEZMAIZBAWLWCC-WDEREUQCSA-N 227.352 1.378 0 40 BDAB NN[C@H](c1ccc(F)cc1)C1CCNCC1 199534319 JPSGOGWISMADIT-GFCCVEGCSA-N 223.295 1.330 0 40 BDAB CN(C)[C@H]1CC[C@@H](NC(=O)c2ccco2)C1 93994616 RUJOHXKPEJGOIF-ZJUUUORDSA-N 222.288 1.492 0 40 BDAB CC[C@@](Cl)([C@H](O)C1CC1)S(C)(=O)=O 96520652 CEWIGDZHZZRHLK-SFYZADRCSA-N 226.725 1.147 0 40 BDAB Cc1ccc(Cl)cc1NC(=S)C(N)=O 98175496 OVFLYOPVMOOEFP-UHFFFAOYSA-N 228.704 1.873 0 40 BDAB O=C(O)c1cnc(OCC2CCC2)nc1 98214148 PQKXXSYXRFVFNK-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB COc1ccc2c(c1)C1(CCNCC1)OC2 96029489 NWIYXNHFAZIGDB-UHFFFAOYSA-N 219.284 1.804 0 40 BDAB O=C(c1ccccc1F)N1C[C@@H]2CNC[C@@H]2C1 90320662 GMEVFVXVOVCGDP-AOOOYVTPSA-N 234.274 1.117 0 40 BDAB O=C(NCc1cc(Cl)ccn1)NC1CC1 95453692 FIZGFTSJUIZQGF-UHFFFAOYSA-N 225.679 1.697 0 40 BDAB CCS(=O)(=O)C[C@@H](N)c1cccc(F)c1 96524758 QLTOHPFKDFQVNT-SNVBAGLBSA-N 231.292 1.260 0 40 BDAB CCc1noc(-c2ccc(-n3ccnc3)nc2)n1 98212444 JMXFUHQRGXVPEM-UHFFFAOYSA-N 241.254 1.880 0 40 BDAB CO[C@H]1[C@H](C(=O)O)[C@@]1(C)c1ccccc1 96509558 GSNJTUNVLFGDFW-JFGNBEQYSA-N 206.241 1.674 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@H]1[C@@H]2O 256053410 RINRTCPEHBWEKD-ZYUZMQFOSA-N 227.304 1.671 0 40 BDAB CCCOCc1nn(C)cc1C(=O)OCC 575441350 FFRALKDRNGQTTG-UHFFFAOYSA-N 226.276 1.523 0 40 BDAB Cc1cc(C)nc(S(=O)(=O)CCF)c1 682519581 OWIACCNOMHYQJA-UHFFFAOYSA-N 217.265 1.442 0 40 BDAB O=C(NCCCn1ccnc1)N1CCC12CCC2 72312654 CXWZQFYDFRAJJW-UHFFFAOYSA-N 248.330 1.611 0 40 BDAB CCc1nc(N2CCOCC2)sc1C 60511004 DTXDROKLLSUKFV-UHFFFAOYSA-N 212.318 1.851 0 40 BDAB N[C@@]1(c2ccccc2Cl)CCC[C@H](O)C1=O 82305400 CFBVGSWSOJBYGC-CMPLNLGQSA-N 239.702 1.608 0 40 BDAB in-vitro CCC[C@@H]1CCCN(C[C@H](O)COCC)C1 89949988 XDIKIVYATUGJNT-OLZOCXBDSA-N 229.364 1.896 0 40 BDAB Cc1cc(C)nc(N2CC[C@@H](CF)C2)n1 882841541 YQXRROZVFZIABA-JTQLQIEISA-N 209.268 1.889 0 40 BDAB CNC(=O)Nc1cc(F)c(Br)cn1 307045086 ZBZOSQHPMSYOJY-UHFFFAOYSA-N 248.055 1.735 0 40 BDAB CC[C@H](C[C@H](C)CO)NC1CSC1 308494726 STHYZFFMXAFSHJ-DTWKUNHWSA-N 203.351 1.489 0 40 BDAB C/C=C\C(=O)N[C@H](Cc1ccccc1)C(=O)O 5014710 XHXLXGWBZWBLPZ-WPPTZLTKSA-N 233.267 1.375 0 40 BDAB CC(C)(C)OC(=O)N1CC([C@H](F)CN)C1 258226758 FWUFPXRFMIHHAV-MRVPVSSYSA-N 218.272 1.150 0 40 BDAB CO[C@H](O)[C@H](C)Sc1nc(C)cc(C)n1 1554503154 KYFRZYGDLVFNFH-IUCAKERBSA-N 228.317 1.539 0 40 BDAB Fc1ccccc1[C@H]1NCC[C@H]2N=CN[C@@H]21 12375426 CUGLGYBRHHCWRK-UTUOFQBUSA-N 219.263 1.229 0 40 BDAB Cc1ccccc1CCN1C(=O)[C@@H](C)NC1=S 14137908 MEBBZIQIJKDCSI-SNVBAGLBSA-N 248.351 1.643 0 40 BDAB COC(=O)c1cn(C)nc1-c1ccccc1OC 15809718 HSJZFDSJSOFMBP-UHFFFAOYSA-N 246.266 1.882 0 40 BDAB O=Cc1ccc(OCCn2ccnc2)cc1 19094235 QCVBRBJRYISOFD-UHFFFAOYSA-N 216.240 1.775 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1[C@H](N)C2 203801030 VOJMZLZBOIHIRI-BBBLOLIVSA-N 226.320 1.733 0 40 BDAB CSc1nnc(CCCN)n1CC(C)C 4206933 OZVVGHPOHUFVIR-UHFFFAOYSA-N 228.365 1.547 0 40 BDAB in-vitro CC1=Nn2c(nnc2C(C)C)S[C@@H]1C(=O)O 11729763 IUEVQYDZTQPTCV-LURJTMIESA-N 240.288 1.184 0 40 BDAB Cn1nc(C(=O)O)cc1-c1ccc2c(c1)OCO2 36171419 SOJMBCFMADCRKF-UHFFFAOYSA-N 246.222 1.514 0 40 BDAB in-vitro F[C@H]1COC[C@@H]1Nc1ncnc2ccccc12 1888849744 BJTZCKBPBFAPNN-ONGXEEELSA-N 233.246 1.779 0 40 BDAB CC(C)[C@@H]1C(C(N)=O)=C(N)Oc2cc(O)ccc21 96336912 QFKVQYRFRCCGHF-JTQLQIEISA-N 248.282 1.180 0 40 BDAB O=C(c1ccsc1)N1CC(Cn2ccnn2)C1 1775965982 OJBYVJXVNIJTQU-UHFFFAOYSA-N 248.311 1.112 0 40 BDAB O=C1CS[C@H]2[C@H](c3ccccc3)NCCN12 24982150 YVZYMZHIHGQGIU-RYUDHWBXSA-N 234.324 1.232 0 40 BDAB Cc1cccc(O[C@H]2CCCNC2=O)n1 585655165 VRBYKRCVMAGGNH-VIFPVBQESA-N 206.245 1.047 0 40 BDAB OC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@H](C1)N2 13561647 JPDMMIBUWYMREZ-BVUQATHDSA-N 247.294 1.517 0 40 BDAB CCCCCCNCCN1CCOCC1 20361056 FNPYUOOVHAHFGO-UHFFFAOYSA-N 214.353 1.489 0 40 BDAB in-vitro C[C@@H]1C[C@H]1C(=O)Nc1ccc(F)c(C(N)=O)c1 31987997 AQUXEKSVKSCQTL-HTRCEHHLSA-N 236.246 1.519 0 40 BDAB Cn1ccnc1COc1ccc(C(=O)O)cc1 31978153 FRSXOQOLPYKWIS-UHFFFAOYSA-N 232.239 1.697 0 40 BDAB in-vitro COc1ccc(C)cc1NC(=O)c1cnn(C)c1 376023 PPIKMXLXQIHGBT-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB CC(C)c1nnc(SCC(=O)NC2CC2)o1 32883616 YCTOSYAOJFRKLO-UHFFFAOYSA-N 241.316 1.564 0 40 BDAB C[C@H]1Oc2cc(C(=O)O)ccc2N(C)C1=O 22995884 VDUSLSYXSROXDX-ZCFIWIBFSA-N 221.212 1.129 0 40 BDAB CC(=O)N[C@H](C)[C@H]1COc2ccccc2O1 186732 FQPOIQSYWSMMRP-PRHODGIISA-N 221.256 1.351 0 40 BDAB CC(C)NC(=O)Nc1ccc(C(N)=O)cc1 47463699 FAVCDCJYNRVPAZ-UHFFFAOYSA-N 221.260 1.315 0 40 BDAB O=C(COc1ccc(F)cc1)Nc1cc[nH]n1 42414392 SGTSWAOLWUCCGF-UHFFFAOYSA-N 235.218 1.566 0 40 BDAB CCCCN(CCCC)CC(=O)NC(N)=O 1598005 IYZKSPKMQZCCBN-UHFFFAOYSA-N 229.324 1.084 0 40 BDAB CCCCO[C@@H]1CC[C@@H]1S(=O)(=O)CC 1679056 HMOXAKDKMKPIIL-ZJUUUORDSA-N 220.334 1.769 0 40 BDAB CC(=O)C[C@H]1CCC[C@H](CC(C)=O)N1C 1713155 YAUAJQOAQPDXSN-VXGBXAGGSA-N 211.305 1.798 0 40 BDAB CC[C@@H]1COCCN1C(=O)[C@@H]1CCC[C@H](N)C1 55087816 ZPHNRRSHARBPKX-GRYCIOLGSA-N 240.347 1.141 0 40 BDAB OCC(CO)CCOCc1ccccc1 34452289 FPTZGUNAYOEVGA-UHFFFAOYSA-N 210.273 1.194 0 40 BDAB Cc1cc(NC(=O)NCC(C)C)n(C)n1 43435499 KJGNTASNHPIOQO-UHFFFAOYSA-N 210.281 1.506 0 40 BDAB Nc1c(Cl)ncnc1NCc1ccco1 1446424 QUNDLEFFMIFBQW-UHFFFAOYSA-N 224.651 1.917 0 40 BDAB COCCCNC(=O)c1cc(C)ccc1O 34938179 VIQJUGBMAYBFBL-UHFFFAOYSA-N 223.272 1.467 0 40 BDAB Cn1cnnc1SCc1nnsc1Cl 35163893 CQOSWQHBVLXZSS-UHFFFAOYSA-N 247.736 1.612 0 40 BDAB O=C(O)c1ccc(CN2C(=O)CSC2=O)o1 22219928 KYYQUYRMWUAANK-UHFFFAOYSA-N 241.224 1.173 0 40 BDAB CCN(CC)c1ccc(C(=O)NCCO)cc1 3208152 UYOLKSBQEWBTSA-UHFFFAOYSA-N 236.315 1.255 0 40 BDAB O=C(Cn1ccnc1)Nc1cc(F)ccc1O 95443647 SRXBWBMLASXBDF-UHFFFAOYSA-N 235.218 1.367 0 40 BDAB Cc1nc(CCNC(=O)[C@H]2CCCO2)cs1 36056005 LIPVQJGIBBYOFD-SNVBAGLBSA-N 240.328 1.289 0 40 BDAB O=C1[C@H]2C[C@@H]2C(=O)N1c1ccc2snnc2c1 100939481 IZCBVASMTAFHAO-BQBZGAKWSA-N 245.263 1.201 0 40 BDAB CNCC(=O)Nc1cccc2ccccc12 3311550 WOYATMOGYRCQGW-UHFFFAOYSA-N 214.268 1.998 0 40 BDAB in-vitro CC(=O)c1c(NCCC(=O)O)oc(C)cc1=O 26438352 LFPBAIIKLHNPHX-UHFFFAOYSA-N 239.227 1.037 0 40 BDAB CNC(=O)C(=O)NCc1ccc(C(C)C)cc1 2297024 JRCYWLYUMGXDHP-UHFFFAOYSA-N 234.299 1.172 0 40 BDAB c1ccc(O[C@@H]2C[C@@H]3CNCCN3C2)cc1 101186271 STDVRIRGBVBCJE-DGCLKSJQSA-N 218.300 1.112 0 40 BDAB CCOn1c(SC)nc2ccccc2c1=O 2444393 ARHREHBFYLTKAV-UHFFFAOYSA-N 236.296 1.567 0 40 BDAB O=Cc1cccc(OC(F)(F)C(=O)O)c1 36878460 HWJMEHPPCSMHQO-UHFFFAOYSA-N 216.139 1.555 0 40 BDAB in-vitro CCOc1ccc([C@@H]2C[C@@]2(CN)CO)cc1 62713327 PLJBQSGICFBIDR-QWHCGFSZSA-N 221.300 1.510 0 40 BDAB COCC(=O)NC[C@H](C1CCCCC1)N(C)C 46949311 BAEFPXVJECGWCR-GFCCVEGCSA-N 242.363 1.260 0 40 BDAB CO[C@H](C)C(=O)N(Cc1ccncc1)C1CC1 63824888 WQSLRXRWDRAAKE-SNVBAGLBSA-N 234.299 1.608 0 40 BDAB CN(C)CCCN1CCC(=O)[C@H]2CCCC[C@@H]21 4342925 XRHMZCPDNZTCHO-STQMWFEESA-N 238.375 1.772 0 40 BDAB Cc1cc2c(c(SCC(=O)O)n1)C(=O)OC2 4502017 IKHPOZMORFTFTL-UHFFFAOYSA-N 239.252 1.237 0 40 BDAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NC1CC1 14300409 VGGPNEBYKQTTGJ-UFBFGSQYSA-N 233.267 1.494 0 40 BDAB CCOC(=O)/C=C/C(=O)n1nc(C)cc1C 4671441 BMVQWUBSMVRPHI-AATRIKPKSA-N 222.244 1.259 0 40 BDAB Cc1ccc(N[C@H](CC(=O)O)C(=O)O)cc1 16662574 YGDMMGDUHBFELF-SECBINFHSA-N 223.228 1.335 0 40 BDAB O=C(Nc1ncccc1O)c1ccccn1 71805141 MNLGMEZWHMCMJP-UHFFFAOYSA-N 215.212 1.435 0 40 BDAB C[C@@H]1CCCN(C(=O)C[C@@H]2CCCO2)[C@@H]1CN 87237485 XSKJHARKBMIJML-GRYCIOLGSA-N 240.347 1.141 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1cscn1 97059011 FSNVAGLNXBDYAO-GFCCVEGCSA-N 239.388 1.915 0 40 BDAB Cc1cc(C)n(CCCNCc2c[nH]nc2C)n1 97159541 HHKYLNNFOGERPX-UHFFFAOYSA-N 247.346 1.711 0 40 BDAB Cc1cc(C)c2cc(C(=O)NC[C@@H](C)O)[nH]c2c1 97178393 OWGCWWYUYVPIIA-SNVBAGLBSA-N 246.310 1.895 0 40 BDAB CCC(CC)(CC)CNS(C)(=O)=O 89942997 BGIADWIQVUUQJE-UHFFFAOYSA-N 207.339 1.752 0 40 BDAB C[C@H](Cn1ccc(C(F)F)n1)C(=O)O 408716565 OIVSIVQKTCMXMT-RXMQYKEDSA-N 204.176 1.541 0 40 BDAB Cc1ccc(O)c(C(=O)/N=c2/sccn2C)c1 22992616 AXQRMSHEZYZRJW-OUKQBFOZSA-N 248.307 1.842 0 40 BDAB CCN(CC(=O)O)Cc1ccccc1C 32011674 MMWUVIQUZZGARO-UHFFFAOYSA-N 207.273 1.902 0 40 BDAB COC(=O)OCc1ccc(C=O)cc1OC 2060999586 JZFRIEYHVJZOND-UHFFFAOYSA-N 224.212 1.791 0 40 BDAB c1nc(N2CCCOCC2)c2sccc2n1 360093036 NVPSAGYJTNGCNC-UHFFFAOYSA-N 235.312 1.918 0 40 BDAB O=C(Nc1ccccc1C(=O)O)NC1CC1 32500448 QYKRKNFHJXAWHI-UHFFFAOYSA-N 220.228 1.669 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)CN 72207828 CDFMLBYKFFGCGO-VHSXEESVSA-N 244.335 1.096 0 40 BDAB CC(C)c1c(Cc2ccccc2)[nH]c(=O)[nH]c1=O 39020684 BUBCIHWXUMAYRP-UHFFFAOYSA-N 244.294 1.777 0 40 BDAB COc1ccc(OCCN(C)C)c(C=O)c1 37093847 DPXPFHZOOOTJEI-UHFFFAOYSA-N 223.272 1.448 0 40 BDAB CN(C1CCC(NCC(=O)O)CC1)C1CC1 79419809 MLOAZEOHZUISAY-UHFFFAOYSA-N 226.320 1.066 0 40 BDAB O=Cc1ccc(C[C@@H]2CNC(=O)OC2)s1 218691694 YFGRFIPPWNCCKS-SSDOTTSWSA-N 225.269 1.459 0 40 BDAB CCOC(=O)[C@@H](N)c1ccccc1Cl 37459956 OGWSHNSYESVWSC-VIFPVBQESA-N 213.664 1.903 0 40 BDAB Clc1ncc(CNC[C@H]2CCCN2)s1 72203712 CALPOJNKPCEJMZ-SSDOTTSWSA-N 231.752 1.638 0 40 BDAB Cc1cc(N2CCO[C@H](c3cc[nH]n3)C2)ncn1 72381870 KNXDAMRRUDKUSI-NSHDSACASA-N 245.286 1.086 0 40 BDAB N[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 41028508 SLAXLBNHLBVLFK-GFCCVEGCSA-N 218.300 1.179 0 40 BDAB CCc1ncc(CCOC)c(Cl)n1 85396271 FIGOXXNUNOVKFC-UHFFFAOYSA-N 200.669 1.881 0 40 BDAB COc1cccc(-c2nc(CN)no2)c1OC 41121599 FEXALRXDMJNJDX-UHFFFAOYSA-N 235.243 1.213 0 40 BDAB COc1ccc(CN[C@H](C)C(=O)O)cc1Cl 41689494 QOUZICUACVUIQI-SSDOTTSWSA-N 243.690 1.911 0 40 BDAB COC(=O)Cc1ccc(O)c(F)c1F 228907355 WBDLUYMWXQCWCP-UHFFFAOYSA-N 202.156 1.386 0 40 BDAB Cc1cc(C(=O)N(C)S(C)(=O)=O)ccc1F 83768594 LOBNDNABWMLRCN-UHFFFAOYSA-N 245.275 1.166 0 40 BDAB CCN(C)C(=O)[C@H](C)[C@@H](N)c1ccccc1 87645617 ZOVRAVIXLZRVLR-ZYHUDNBSSA-N 220.316 1.801 0 40 BDAB Cc1cc(-c2ccncc2)nn1CCN 83984880 IYNGLRLXSGZSBL-UHFFFAOYSA-N 202.261 1.212 0 40 BDAB Cc1ccccc1[C@@]1(F)CCN(C(N)=O)C1 334461252 VQCKGYYVYWRHTP-GFCCVEGCSA-N 222.263 1.944 0 40 BDAB OCC[C@@H](NC[C@@H]1CCOC1)c1ccccc1 96490884 YVTGDKISTBFCBJ-GXTWGEPZSA-N 235.327 1.736 0 40 BDAB CC(=O)Nc1[nH]ncc1Br 95096538 NISODVPEMARHIK-UHFFFAOYSA-N 204.027 1.131 0 40 BDAB COCc1cncc2c1CCN([C@H]1CCOC1)C2 96189300 BQRBIAOLACEYBO-ZDUSSCGKSA-N 248.326 1.375 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccsc1 95942467 SKHDMTAEEVBFQP-IUCAKERBSA-N 211.286 1.224 0 40 BDAB CNC(=O)[C@]1(NC(C)=O)CCCc2ccccc21 96403636 CYADNASXTCXDRH-AWEZNQCLSA-N 246.310 1.100 0 40 BDAB O=C(c1ccc(NC2CC2)nc1)N1CCCC1 96672966 OHQVQKICERBNIS-UHFFFAOYSA-N 231.299 1.892 0 40 BDAB C[C@H]([C@@H](O)c1cccc(Cl)c1)S(C)(=O)=O 96519315 GNULZPYSSGDYER-GMSGAONNSA-N 248.731 1.807 0 40 BDAB CCN1CCC12CCN(C(=O)c1ccc[nH]1)CC2 96078015 CHYINAQBICTCGG-UHFFFAOYSA-N 247.342 1.715 0 40 BDAB COC(=O)c1cn(C)c2ccccc2c1=O 96171752 QGXJKEKWSJEKMQ-UHFFFAOYSA-N 217.224 1.325 0 40 BDAB CCOC(=O)CC(=O)c1ccc2cnccc2n1 95635333 UHOPVBBKKBPEHI-UHFFFAOYSA-N 244.250 1.766 0 40 BDAB Fc1cccc(N2C[C@@H]3CON[C@H]3C2)c1 247553060 WKLMXIVXGOCLHH-KCJUWKMLSA-N 208.236 1.165 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H]2C[C@H]21 257947006 FAHIMIGUGVUDBG-DJLDLDEBSA-N 241.287 1.717 0 40 BDAB OCCN1N=C(C(F)(F)F)[C@@H]2CCC[C@@H]21 685936515 CJOPMEYIFRXNJZ-RQJHMYQMSA-N 222.210 1.381 0 40 BDAB C1CC[C@@H](CSc2nnnn2C2CC2)OC1 48396189 AYOFBCSRFNUUKV-VIFPVBQESA-N 240.332 1.669 0 40 BDAB OCCOCCNc1nc2ccccc2s1 48322053 DGLFIWXNXDRBGP-UHFFFAOYSA-N 238.312 1.717 0 40 BDAB COC(=O)c1ccc2c(c1)COCCN2 1535543617 HUYOCICJESBXRT-UHFFFAOYSA-N 207.229 1.415 0 40 BDAB Cc1nnc(NC(=O)C2CCCC2)n1C 82278084 NMZGCLXCERVJIR-UHFFFAOYSA-N 208.265 1.252 0 40 BDAB Cc1[nH]c(C(=O)O)nc1Br 82326888 KXFCZQLMGQRYFZ-UHFFFAOYSA-N 205.011 1.179 0 40 BDAB C[C@@H](CO)NC(=O)[C@@H](C)c1ccsc1 95430124 UQHSDSSJZUSCPL-YUMQZZPRSA-N 213.302 1.349 0 40 BDAB CNc1snc(C)c1C(=O)NC[C@@H]1C[C@H]1C 40523791 XRKSPFAEEXRNBF-SVRRBLITSA-N 239.344 1.879 0 40 BDAB COc1cc(F)c(C(=O)O)c(OC)c1 34590098 AJGKGSRAUIBYLQ-UHFFFAOYSA-N 200.165 1.541 0 40 BDAB C[C@H](CC(=N)O)N[C@H]1CSC1(C)C 331989535 AHNQQJKOSQMWJC-RQJHMYQMSA-N 202.323 1.784 0 40 BDAB CC(C)[C@H]1CC(=O)[C@]2(C)CC(=O)O[C@@H]2C1 5442593 XSWFLOYZQXCBKI-XRNSZHNASA-N 210.273 1.943 0 40 BDAB N[C@H](CCN1CCOCC1)c1ccccc1 12397755 IVUZMSKFADOAKT-CYBMUJFWSA-N 220.316 1.409 0 40 BDAB COc1ccc(CC(=O)N2CCOCC2)cc1C 13972027 OWXFTLOULANGCS-UHFFFAOYSA-N 249.310 1.405 0 40 BDAB N[C@@H]1CCc2cc(Br)ccc2[C@@H]1O 19795475 SQGHVXDQPFYPPD-ZJUUUORDSA-N 242.116 1.756 0 40 BDAB Cc1ccc(/C=C/C(=O)NCCNC2CC2)o1 151528189 FQZXCBYFIPQPLK-VOTSOKGWSA-N 234.299 1.469 0 40 BDAB O=C(O)c1ccc2[nH]c3c(c2c1)CCNC3=O 2527029 RIEWYZWJBCZQDP-UHFFFAOYSA-N 230.223 1.152 0 40 BDAB in-vitro O=C(NCc1ccc(Cl)cn1)[C@H]1CCCN1 225485600 RTQXSCYCQKERMS-SNVBAGLBSA-N 239.706 1.103 0 40 BDAB CN(C)CCCNC(=O)c1ccc(N(C)C)cc1 4550976 MLHNBZURMBFIKV-UHFFFAOYSA-N 249.358 1.434 0 40 BDAB Cc1nc([C@H]2CCCN2Cc2cnn(C)c2)no1 72357318 HXQAQNQAWSHNHS-LLVKDONJSA-N 247.302 1.449 0 40 BDAB Cc1csc(C(=O)N[C@@H]2COC[C@@H]2F)c1 585298024 OFUPOESRMVSNDS-JGVFFNPUSA-N 229.276 1.523 0 40 BDAB C[C@H](O)[C@H](O)C[C@H]1OCc2c(O)cccc21 34212614 VWNBIHJYLBWFKS-UPZJHPNMSA-N 224.256 1.095 0 40 BDAB biogenic,in-vitro CCCN1CCN(c2ccc(N)cc2F)CC1 34957388 UZMHTNJFDRSJMT-UHFFFAOYSA-N 237.322 1.940 0 40 BDAB CCNC(=O)c1ccc(O[C@@H](C)C(=O)O)cc1 20271568 LCDWMZJVMHJDQB-QMMMGPOBSA-N 237.255 1.288 0 40 BDAB CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 32156396 MRGKCCVLENLVDS-VIFPVBQESA-N 242.319 1.522 0 40 BDAB CCOC(=O)NN1CNc2ccccc2C1=O 217201 UUCCOYNVWCFNKG-UHFFFAOYSA-N 235.243 1.173 0 40 BDAB O=c1cc(-c2ccc3c(c2)OCO3)[nH]c(=S)[nH]1 308540 WXZICBQKQFDCBI-UHFFFAOYSA-N 248.263 1.828 0 40 BDAB CCCNC(=O)[C@H](C)Sc1nc(CC)n[nH]1 21896378 VKFCRJHXVOCWJT-ZETCQYMHSA-N 242.348 1.374 0 40 BDAB NCc1ccc(Cn2ccccc2=O)cc1 21964313 TYUBTTPBPWMLEV-UHFFFAOYSA-N 214.268 1.355 0 40 BDAB in-vitro O=C(CO)Nc1ccc(C(F)(F)F)cc1 21951764 YHYHGEDJXUEZCL-UHFFFAOYSA-N 219.162 1.636 0 40 BDAB in-vitro Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1 21951127 NPJJMDWUAFCOCO-UHFFFAOYSA-N 232.239 1.562 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)Cc1cccc(N)c1 52922513 GREHDHMDMKIMGQ-WDEREUQCSA-N 248.326 1.447 0 40 BDAB COc1cc2nccc(N)c2cc1OC 924 UZVYGOXJMRZJFK-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB in-man COc1ccc([C@@H]2CC(C(=O)O)=NO2)cc1 12398977 ICBZRFUYAIZNTN-JTQLQIEISA-N 221.212 1.597 0 40 BDAB O=C(c1nc(-c2cccnc2)no1)N1CCCC1 12322473 CGROPMOHPMOENS-UHFFFAOYSA-N 244.254 1.368 0 40 BDAB C[C@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 345785 BVNMEBSCBSVFRO-WCBMZHEXSA-N 219.240 1.577 0 40 BDAB COc1ccc([C@@H](CN)CC(=O)O)cc1 863172 CMEUTESMNAONPQ-SECBINFHSA-N 209.245 1.212 0 40 BDAB biogenic O=C1CCC(=O)N1c1ccccc1Cl 1685556 UMGWUNFBSMBOSA-UHFFFAOYSA-N 209.632 1.993 0 40 BDAB CC(C)[C@H]1c2ccccc2C(=O)[C@@H]1C(N)=O 1700930 WZBUQAGZTHTMEN-WDEREUQCSA-N 217.268 1.724 0 40 BDAB N[C@@H](CCCNc1ccccc1)C(=O)O 1717857 PIEQYCZWVUKOGO-JTQLQIEISA-N 208.261 1.291 0 40 BDAB Cn1ccc2cc(C(=O)Nc3nc[nH]n3)ccc21 79487783 WKIRWSJRADPRAJ-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H](C)C2)n(C)n1 2778798 SXISZYMZDAVWDP-VIFPVBQESA-N 221.304 1.601 0 40 BDAB O=S1(=O)CC[C@@H](OC2CCCCC2)C1 3163164 MDUJHYSQQKZZLX-SNVBAGLBSA-N 218.318 1.523 0 40 BDAB COCCCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105754862 LNWFNNSQCBVVBQ-SRVKXCTJSA-N 225.332 1.965 0 40 BDAB CC[C@H](C)C(=O)N(C)Cc1cnn(C)c1 55431034 DVHSKUIXCILLJY-VIFPVBQESA-N 209.293 1.425 0 40 BDAB COC(=O)c1c(C)n(C)c2ccc(O)cc12 1435557 JTPMSTFUJJHJRW-UHFFFAOYSA-N 219.240 1.979 0 40 BDAB in-vitro O=C1CCc2cc(C(=O)O)c(F)cc2N1 35348144 SAJMBBKTNYDWGD-UHFFFAOYSA-N 209.176 1.409 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1CN 100615389 AUVFTKSYBSBNAS-LPEHRKFASA-N 226.320 1.733 0 40 BDAB O=C(O)c1ccc2nnc(-c3cccnc3)n2c1 20273888 PXSIBZQPRNOGEE-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB O=C1[C@@H]2CN(Cc3ccccc3)C[C@@H]1CO2 100439163 WCDULSMHAKPJCE-NEPJUHHUSA-N 217.268 1.086 0 40 BDAB CCCn1ccc(C(=O)NCc2cccnc2)n1 27971542 OKUKUVZTFHXWHS-UHFFFAOYSA-N 244.298 1.618 0 40 BDAB Cc1ccc(C)c(Nc2cn[nH]c(=O)n2)c1 11991487 APUTXQPNIRFOMQ-UHFFFAOYSA-N 216.244 1.525 0 40 BDAB NC[C@@H](C1CCCCC1)N1CCOCC1 22172199 MNRJTKDARAKRQA-LBPRGKRZSA-N 212.337 1.226 0 40 BDAB COc1ncccc1NC(=O)C[C@H]1CCCO1 48783507 PRHYMBYXCXDQNV-SECBINFHSA-N 236.271 1.598 0 40 BDAB O=C(NCCc1ccccn1)OCC(F)(F)F 38342061 QUNHSNJLVYMMJV-UHFFFAOYSA-N 248.204 1.913 0 40 BDAB in-vitro N=C(N)c1ccc(CN2CCCCC2)cc1 19477813 KQONDBOYNRLLPR-UHFFFAOYSA-N 217.316 1.957 0 40 BDAB CCOCC(=O)Nc1cc(N(C)C)ccn1 96010796 RJQLRCQYPFFKCC-UHFFFAOYSA-N 223.276 1.123 0 40 BDAB Cc1cccc(-c2nnc(S)n2CC(=O)O)c1 4206824 YYPRYQCPRHKYAZ-UHFFFAOYSA-N 249.295 1.627 0 40 BDAB C[C@@]1(c2cc3ccccc3o2)NC(=O)NC1=O 4218736 WAZFZKBDOVMOBA-LBPRGKRZSA-N 230.223 1.487 0 40 BDAB in-vitro Cc1ccccc1C(=O)N[C@H]1CNCC[C@H]1C 71412531 RERKKDQOIMEIFU-YPMHNXCESA-N 232.327 1.723 0 40 BDAB Cc1cc(F)ccc1NS(C)(=O)=O 14224936 JWJHMNZTWFDYHA-UHFFFAOYSA-N 203.238 1.506 0 40 BDAB N/C=C1/CCn2c1nc1ccccc1c2=O 4661261 AAECOGCATPFXOO-FPLPWBNLSA-N 213.240 1.100 0 40 BDAB biogenic COc1ccc(NC(=O)c2cnn(C)c2)cn1 14797402 GISFQPUWBDUIIM-UHFFFAOYSA-N 232.243 1.076 0 40 BDAB CCCNS(=O)(=O)c1ccc2c(c1)CCC2 7376522 XTDITPUXXHNQOR-UHFFFAOYSA-N 239.340 1.864 0 40 BDAB COC[C@H](C)NC(=O)[C@@H](C)c1c(C)noc1C 69420504 KSMRISHPOPVFEU-YUMQZZPRSA-N 240.303 1.546 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccc(C=O)[nH]2)C1 75104646 DWYPUTSXCYIFEU-VIFPVBQESA-N 220.272 1.699 0 40 BDAB NCc1ccnn1CCc1ccccc1 70631071 DWUJGNZVNJLBKP-UHFFFAOYSA-N 201.273 1.585 0 40 BDAB in-vitro C[C@H]1Cc2ccccc2CN1CC(=O)O 82791610 IKJWUKZAQIGMMX-VIFPVBQESA-N 205.257 1.518 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1ccc(C(=O)O)cc1 19267305 IJTOTRUJDDJHPO-KWQFWETISA-N 233.267 1.657 0 40 BDAB NC(=O)c1cccc(NC(=O)C2CCCC2)c1 9722435 WWVRAMDNVYJDAM-UHFFFAOYSA-N 232.283 1.914 0 40 BDAB COC(=O)c1[nH]c(C)c(C(=O)N(C)OC)c1C 84008002 JCHKQWVZAIQZJF-UHFFFAOYSA-N 240.259 1.052 0 40 BDAB CNC[C@@H]1CCCN(C(=O)c2cncc(C)c2)C1 88451611 LUAQYTFCDAAITQ-LBPRGKRZSA-N 247.342 1.462 0 40 BDAB CC1CCN(C(=O)c2ccn(C)n2)CC1 28227277 YRHAJNSGZOIGRX-UHFFFAOYSA-N 207.277 1.292 0 40 BDAB COc1cccc2cc(C(=O)N[C@@H](C)CO)oc12 97256875 GUCBOTUCDJXMSI-QMMMGPOBSA-N 249.266 1.552 0 40 BDAB C[C@H](Oc1cccnc1)C(=O)Nc1cnccn1 97379888 MYDZNZJMQCQZTH-VIFPVBQESA-N 244.254 1.278 0 40 BDAB OCCN(Cc1ncc[nH]1)c1cccc(F)c1 95978899 XMNVWKOXNQDJNW-UHFFFAOYSA-N 235.262 1.548 0 40 BDAB CC(=O)N1CCC(c2n[nH]c3ncccc23)CC1 72381408 BQXGLPMIFMEPCQ-UHFFFAOYSA-N 244.298 1.684 0 40 BDAB Cc1cc(C(=O)NCc2ccsc2)no1 38586127 YPZNBHHFMOMUMY-UHFFFAOYSA-N 222.269 1.975 0 40 BDAB COC(=O)C[C@@H]1CCC(OC)(OC)C1 77020736 ARTVEUVLUHSEKK-QMMMGPOBSA-N 202.250 1.339 0 40 BDAB Cc1ccc([C@H]2CCCN(C(=O)CO)C2)nc1 72381980 HCBXVWDLHUISJU-NSHDSACASA-N 234.299 1.088 0 40 BDAB CN(C)C(=O)C1(CCCc2ccncc2)CNC1 72344226 WMRHJLKYOCFYDY-UHFFFAOYSA-N 247.342 1.082 0 40 BDAB FC(F)(F)c1ccnc(N2CCCNCC2)c1 39320646 XXPJGABAFZCZLT-UHFFFAOYSA-N 245.248 1.900 0 40 BDAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CO 32628354 FMATXKUIGQODAH-AXFHLTTASA-N 214.305 1.983 0 40 BDAB CC(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1 8736717 QNEAPPXNLDXRQJ-CYBMUJFWSA-N 246.310 1.171 0 40 BDAB COCCNc1ccc(C[C@@H]2CCCNC2)cn1 72386643 HOPGJQRVJIPUPS-LBPRGKRZSA-N 249.358 1.682 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](O)C2)c(C)c1 32720054 NESOSALCWNRQQQ-LBPRGKRZSA-N 233.311 1.900 0 40 BDAB Cc1[nH]c(=O)ccc1[C@@H]1CCCCN1C=O 72218232 QVBSQCPTDQPARO-NSHDSACASA-N 220.272 1.367 0 40 BDAB NC(=S)NC1CCN(Cc2ccccc2)CC1 34522821 XAKQWJCBJYLSBD-UHFFFAOYSA-N 249.383 1.484 0 40 BDAB CCOC(=O)C[C@@H](NC)c1ccc(OC)cc1 72210275 CLDUPDNCUMDTFC-GFCCVEGCSA-N 237.299 1.909 0 40 BDAB CC(C)n1cc(CN(C)[C@@H]2CCNC2)cn1 220107427 JAWKPYKAGFURKA-GFCCVEGCSA-N 222.336 1.258 0 40 BDAB Cn1ncnc1NC(=O)c1cccc(F)c1F 84304055 SMIHHGAAZAKAMN-UHFFFAOYSA-N 238.197 1.346 0 40 BDAB O=C(O)C1=NN(c2cccc(F)c2)C(=O)CC1 49668112 FPNHUQVCYMUWJU-UHFFFAOYSA-N 236.202 1.393 0 40 BDAB O[C@@H](Cn1cccn1)c1ccc2c(c1)OCCO2 44183011 SBJMFXVEKMJCMZ-NSHDSACASA-N 246.266 1.388 0 40 BDAB OCCC(O)(C(F)(F)F)C(F)(F)F 40186600 PYTQULGOMFBQNV-UHFFFAOYSA-N 212.089 1.225 0 40 BDAB C1CC(Cc2noc(C3CC3)n2)CCN1 42384090 YJIFMMUOUPXZOL-UHFFFAOYSA-N 207.277 1.489 0 40 BDAB Cc1cc(F)cc(C(=O)N(C)[C@@H](C)CN)c1 97228956 MFUHRJAQSXLEPG-VIFPVBQESA-N 224.279 1.553 0 40 BDAB COc1ccc(F)cc1CCOC(C)=O 95729917 SUBQXAFXUXPRFU-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB COC(=O)c1ccc2c(C=O)cn(C(C)=O)c2c1 142709102 ZLPICBPIZPIALX-UHFFFAOYSA-N 245.234 1.901 0 40 BDAB C[C@H]1CCC[C@H](C)N(S(C)(=O)=O)C1 98013621 HRKWKEAHPUKGAR-IUCAKERBSA-N 205.323 1.457 0 40 BDAB OCC[C@H]1CNCc2c(Cl)cccc21 95884229 NDSTTYGLXFFSBY-QMMMGPOBSA-N 211.692 1.909 0 40 BDAB COCc1ccc(Br)cn1 90411172 LONDTBMHNVZMQD-UHFFFAOYSA-N 202.051 1.991 0 40 BDAB CC[C@@H]([C@H](O)c1ccc(N)cc1)S(C)(=O)=O 96519468 MIKPXYGCMOFHDF-WDEREUQCSA-N 243.328 1.125 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1ccc(F)cc1 96519415 XWLFCTKIBOABEC-LDYMZIIASA-N 246.303 1.682 0 40 BDAB C[C@H]1CN(C(=S)NC2CC2)C[C@H](C)O1 13828400 SIYRFOBGLSADEF-YUMQZZPRSA-N 214.334 1.133 0 40 BDAB Cc1ccc([C@@H]2[C@@H](CO)[C@H]2S(C)(=O)=O)cc1 252514475 CONVFPDKKWTJBW-IJLUTSLNSA-N 240.324 1.114 0 40 BDAB Cc1cc(C)n(CC(=O)NC(C)(C)C)n1 41367323 GIHYCWFAYAQEBS-UHFFFAOYSA-N 209.293 1.415 0 40 BDAB CC(=O)NCC(C)(C)N1C[C@H](C)O[C@H](C)C1 41911134 WVPRPUBFNTYSTC-AOOOYVTPSA-N 228.336 1.010 0 40 BDAB CC(C)(C)n1nnnc1-c1ccnc(N)c1 685938465 UAAQTRUMMZWPBZ-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB COc1cccc(C2=NO[C@@H](CN)C2)c1 69978248 VCPHYLSDEUZPGZ-SNVBAGLBSA-N 206.245 1.147 0 40 BDAB O=c1cc(C(F)(F)F)c2c([nH]1)CCC2 58638834 GSJGKNLMGQIWJH-UHFFFAOYSA-N 203.163 1.882 0 40 BDAB in-vitro CCSc1nnc2cc(C)nc(C)n12 58777681 RIEDPEPYUIIVAR-UHFFFAOYSA-N 208.290 1.853 0 40 BDAB CCOCCN1CCNC[C@@H]1c1ccccc1 59231739 GZQWRZNBODJVHK-CQSZACIVSA-N 234.343 1.669 0 40 BDAB COC(=O)c1nc(Cl)c2cccnc2c1O 38918843 GOPCCCKRYAPQIG-UHFFFAOYSA-N 238.630 1.775 0 40 BDAB O=C(N[C@]12CC[C@@H]1CNC2)OCc1ccccc1 91304333 ATIGQRMQHOITAW-OCCSQVGLSA-N 246.310 1.665 0 40 BDAB COC(=O)[C@@H](C)N[C@H]1CSC1(C)C 308326882 GAKCDSXHXQEFCD-RQJHMYQMSA-N 203.307 1.032 0 40 BDAB Cc1csc(NC(=O)Cn2ccnc2)n1 5728723 HZZJULPRUURMOG-UHFFFAOYSA-N 222.273 1.287 0 40 BDAB CCCN1C(=O)COc2cc(N)ccc21 11757429 ZHKGHVSVCCEJKE-UHFFFAOYSA-N 206.245 1.404 0 40 BDAB CCn1nc(C)cc1[C@@H]1CCCN1CC(=O)O 12398645 GCTHNFKZYJNYIR-JTQLQIEISA-N 237.303 1.433 0 40 BDAB COc1cccc(C[C@@]2(O)CCNC[C@H]2C)c1 169215752 GKMNERSHZZKBGD-RISCZKNCSA-N 235.327 1.598 0 40 BDAB CN(C)C(=O)CN1CCC[C@H](c2ccccn2)C1 205701021 ZVUDSIYLERMVKA-LBPRGKRZSA-N 247.342 1.349 0 40 BDAB Cc1cnc([C@H]2CN(CC(C)C)CCO2)[nH]1 205688486 BEULDXHEOFAWDO-LLVKDONJSA-N 223.320 1.747 0 40 BDAB COC(=O)/C(C)=C(\Br)C(=O)OC 4536686 XSEXNCNFSQLYCU-PLNGDYQASA-N 237.049 1.001 0 40 BDAB CC(=O)N1CC[C@H](c2n[nH]c3ncccc23)C1 19695452 QWQXEDNGDFJJEB-VIFPVBQESA-N 230.271 1.294 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)c1ccco1 20284861 ZNIKCBOCEIJMLK-QMMMGPOBSA-N 223.228 1.359 0 40 BDAB in-vitro NC(=O)c1cccc(CNc2ncccn2)c1 32803912 DUFFAIXRKGZIPQ-UHFFFAOYSA-N 228.255 1.188 0 40 BDAB C[C@@H](NC(=O)c1ccccn1)c1cccnc1 48325285 NJKIICOQQFHUGJ-SNVBAGLBSA-N 227.267 1.968 0 40 BDAB COc1ccc(C(=O)c2nccn2C)cc1 971291 GQKMPIBRUGXCFD-UHFFFAOYSA-N 216.240 1.660 0 40 BDAB O=C(N=c1[nH]c2ccccc2[nH]1)C1CCC1 6140145 CVHFVTMORZHZPZ-UHFFFAOYSA-N 215.256 1.723 0 40 BDAB COCCN1CCN(Cc2ccccc2C)CC1 40017900 UWINHTXFEQMXNF-UHFFFAOYSA-N 248.370 1.759 0 40 BDAB CC[C@H]1CCCN(C(=O)c2cccc(N)n2)C1 51070879 NMWOVARWOHEPGG-JTQLQIEISA-N 233.315 1.926 0 40 BDAB CC(=O)Cc1nc(-c2ccc3c(c2)OCO3)no1 20282074 KJSDWQGFYFGMES-UHFFFAOYSA-N 246.222 1.597 0 40 BDAB CN1C(=O)C(C)(C)Oc2cc(N)ccc21 20275362 WFWNYWRRFKPOGD-UHFFFAOYSA-N 206.245 1.403 0 40 BDAB CC(C)CC(=O)C[C@@]1(O)C(=O)Nc2ccccc21 344389 VFMXOJLDGJRYIJ-AWEZNQCLSA-N 247.294 1.832 0 40 BDAB biogenic O=C(NC1CCC(O)CC1)[C@H]1C[C@H]2C=C[C@H]1C2 102038343 DZWAQSQJZQTQPI-QOKXSHCXSA-N 235.327 1.618 0 40 BDAB Cc1ccoc1C(=O)N1CCC[C@H](C(=O)O)C1 22147644 YDSGOKHYXNCMSB-VIFPVBQESA-N 237.255 1.525 0 40 BDAB COC(=O)c1cc(-c2cccc(C)n2)on1 1857793969 GCGUHXRYVAUMGY-UHFFFAOYSA-N 218.212 1.832 0 40 BDAB COc1ccc(NC(=O)CSC(N)=O)cc1 441248 HUCSOIGADMBWPJ-UHFFFAOYSA-N 240.284 1.446 0 40 BDAB COc1ccc(CNCCn2cccn2)cc1F 42351634 BFGOADQQRXFXTG-UHFFFAOYSA-N 249.289 1.821 0 40 BDAB Cc1ccc[n+](CC[n+]2cccc(C)c2)c1 1665854 OWWMWDVIQIGXSN-UHFFFAOYSA-N 214.312 1.579 0 40 BDAB CN1CCCN(C[C@H](O)c2ccccc2)CC1 34118494 DFGYEERMFFUZDK-AWEZNQCLSA-N 234.343 1.358 0 40 BDAB CC(=O)OC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1COC(C)=O 6614701 DNBMMUAYISKAFV-RNJOBUHISA-N 240.299 1.775 0 40 BDAB O=CN1CCC(OC(=O)c2ccccc2)CC1 97033620 VXELDDMVOYTKGC-UHFFFAOYSA-N 233.267 1.464 0 40 BDAB COCCCNC(=O)c1n[nH]c2ccccc12 12519969 DGFGQZTXIFJISV-UHFFFAOYSA-N 233.271 1.329 0 40 BDAB CCOc1ccc2[nH]c(C(N)=O)cc2c1 8325051 BKJAGEOGGZFNPV-UHFFFAOYSA-N 204.229 1.666 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(-n2cccn2)nc1 12545850 IDPABVYRTNNWRU-ONGXEEELSA-N 242.282 1.862 0 40 BDAB CCC(=O)Nc1c(C)nc2sccn2c1=O 8736864 DCWWSEJQJYEOGK-UHFFFAOYSA-N 237.284 1.413 0 40 BDAB O=C(NC(=S)NC1CCCC1)c1ccco1 3257283 AGUFLQFUKNWHEM-UHFFFAOYSA-N 238.312 1.827 0 40 BDAB CN(C1CC1)[C@H]1CC[C@H](NCC(=O)O)CC1 100177978 MLOAZEOHZUISAY-AOOOYVTPSA-N 226.320 1.066 0 40 BDAB CC(=O)NC(=S)Nc1cc(C)c(C)cc1O 9064198 GYQWLMKLLCFKOA-UHFFFAOYSA-N 238.312 1.842 0 40 BDAB c1cc2c(cc1CNC1CC1)OCCO2 20082961 ZCAOICHEXNHVTD-UHFFFAOYSA-N 205.257 1.710 0 40 BDAB COc1ccccc1[C@H]1CNC[C@H]1C(=O)O 56958481 RXEAROWKSOELNY-NXEZZACHSA-N 221.256 1.083 0 40 BDAB CCCCNC(=O)/C=C\C(=O)NCCCC 104185574 XUFWBPKJNNKBMQ-FPLPWBNLSA-N 226.320 1.375 0 40 BDAB Cc1oc(-c2cccs2)nc1C(N)=O 44920199 VPTMVIYTEKLZKH-UHFFFAOYSA-N 208.242 1.810 0 40 BDAB C[C@@H]1CN(CC(=O)c2ccc[nH]2)C[C@@H](C)O1 28664545 BQFVNJIRCLGVLM-NXEZZACHSA-N 222.288 1.307 0 40 BDAB CCOC(=O)COc1cccc(CO)c1 20031895 DFFRTNMMPGOXDB-UHFFFAOYSA-N 210.229 1.121 0 40 BDAB N[C@H]1CCCN(Cc2ccccc2)C1=O 60051004 ZRGMEPVPIGRPOL-NSHDSACASA-N 204.273 1.136 0 40 BDAB in-vitro CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O 11891070 AEYFMBSSPMLYKU-LBPRGKRZSA-N 249.310 1.845 0 40 BDAB Cn1ccc(NC(=O)/C=C/c2ccco2)n1 2771022 AMVNGQMTJZUPNT-SNAWJCMRSA-N 217.228 1.665 0 40 BDAB CC1CCC(NC(=O)c2cnn(C)c2)CC1 2781960 DFVCGHSOIAHTJL-UHFFFAOYSA-N 221.304 1.729 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)NC1CCCCC1 48487725 SVEIUUPCZNCDQY-VIFPVBQESA-N 241.335 1.143 0 40 BDAB Cc1nc(C(=O)NC[C@H]2CCCOC2)cs1 49342178 UONQPSLFCLHLKX-SECBINFHSA-N 240.328 1.608 0 40 BDAB COC(=O)c1cccc2c1CCC[C@@H]2N 39085455 KOCBYMLGUROFIS-NSHDSACASA-N 205.257 1.809 0 40 BDAB c1ccc(C[C@@H](NCC2OCCO2)C2CC2)cc1 97373856 NGRDIRFAGXCVBS-CQSZACIVSA-N 247.338 1.970 0 40 BDAB Cc1cc(-c2csc(N)n2)c(C)n1CCO 6677959 LSHMUGZRACLQRU-UHFFFAOYSA-N 237.328 1.803 0 40 BDAB O=C(NC[C@@H]1CCNC1)c1ccc(Cl)o1 87654709 DUUXDIONNGWQGU-SSDOTTSWSA-N 228.679 1.272 0 40 BDAB CCCc1cc(O)cc(O)c1C(=O)OC 15115361 AREDPURTHQTRTK-UHFFFAOYSA-N 210.229 1.837 0 40 BDAB COCCCNC(=O)[C@@H](C)N(C)CC(C)C 68334635 XJDKLDNOKSLVSE-LLVKDONJSA-N 230.352 1.115 0 40 BDAB C[C@H](N[C@H]1CCOC1)c1cncc(F)c1 90773917 DVVPBYIJLLCUKW-KWQFWETISA-N 210.252 1.660 0 40 BDAB c1cc(-c2nc([C@@H]3CCOC3)no2)co1 84618094 VVPYSPXHVOKLKN-SSDOTTSWSA-N 206.201 1.834 0 40 BDAB CSCCCNC(=O)[C@@H](N)C(C)(C)C 69013784 CJJCKALYJZLYQG-MRVPVSSYSA-N 218.366 1.229 0 40 BDAB CCOC(=O)NCCC(=O)OC[C@@H]1C[C@H]1C 84794414 WZYPBDGDYUEEQW-BDAKNGLRSA-N 229.276 1.322 0 40 BDAB CC(=O)Nc1ccc2c(c1)CCC(=O)N2C 16890497 ISKWJXQQRJICNT-UHFFFAOYSA-N 218.256 1.554 0 40 BDAB CNC(=O)CN(C)[C@H](C)Cc1ccc(C)cc1 71915933 CPLPHPVDADSSOB-GFCCVEGCSA-N 234.343 1.604 0 40 BDAB COc1ccc([C@@](C)(O)[C@@H]2CCCN2)cc1 69842453 XAJLILFYLVEXSH-QWHCGFSZSA-N 221.300 1.655 0 40 BDAB in-vitro CC(C)c1cc(C(=O)N[C@@H](C)c2cn[nH]c2)n[nH]1 89893311 PSNGKMFMODIWOU-QMMMGPOBSA-N 247.302 1.747 0 40 BDAB CN1CCCN(Cc2cccc(C(=O)O)c2)CC1 21512805 HZVHQQUCGJKEAH-UHFFFAOYSA-N 248.326 1.522 0 40 BDAB CN(C(=O)OC(C)(C)C)C1(C)CNC1 66349396 MRDWQZXOUCMQBF-UHFFFAOYSA-N 200.282 1.215 0 40 BDAB CCSc1ncc(CNCCCNC)cn1 62718346 WHOSUQDEZGTBHG-UHFFFAOYSA-N 240.376 1.288 0 40 BDAB c1cnc2c(C3CN(C4CCCC4)C3)n[nH]c2n1 72381176 HCHBWIAWZWNOHQ-UHFFFAOYSA-N 243.314 1.695 0 40 BDAB CCCCOC(=O)C[C@@H](N)C(=O)OCCCC 32149237 MMJGQHYROJTOHX-SNVBAGLBSA-N 245.319 1.390 0 40 BDAB O=C(O)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1 38541109 AXMORFSBDKDFHD-CBAPKCEASA-N 228.631 1.609 0 40 BDAB COC(=O)c1cn(-c2cccc(C(C)=O)c2)nn1 68675300 SSCISMZNWMBFJN-UHFFFAOYSA-N 245.238 1.257 0 40 BDAB COCc1nc(-c2cccs2)cc(=O)[nH]1 72209950 PDGYYMLNXFLXMM-UHFFFAOYSA-N 222.269 1.645 0 40 BDAB CC(C)C(=O)N1CCC[C@@H]1c1cc[nH]n1 72350764 ZLJKEDNZKYBVDT-SNVBAGLBSA-N 207.277 1.729 0 40 BDAB CC[C@@H](O)c1ccc(N2CCN(C)CC2)nc1C 72224649 PPSLWNIGHINIJG-CYBMUJFWSA-N 249.358 1.585 0 40 BDAB O[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12 83255163 QVQHJPYWCKXTFP-BFHYXJOUSA-N 217.312 1.889 0 40 BDAB CC(C)(C)OC(=O)Nc1ccnc(CCO)c1 228908175 MYEUSFNWJVCDKE-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB C1COC[C@H](CNC[C@@H]2CCCOC2)C1 82581110 JPJAMCKGFKLNLO-RYUDHWBXSA-N 213.321 1.429 0 40 BDAB Cc1c(C(=O)O)nc2c3ccccc3[nH]c(=O)n12 45902149 JJDDRLZQZLDLQF-UHFFFAOYSA-N 243.222 1.182 0 40 BDAB CN1CCN(c2cccc(C(F)(F)F)n2)CC1 63507708 DWPSEROSMIAVRR-UHFFFAOYSA-N 245.248 1.852 0 40 BDAB CC(C)(C)OC(=O)Nc1csc(CO)n1 225801128 UMBRACGEFIXIPX-UHFFFAOYSA-N 230.289 1.982 0 40 BDAB CC(=O)N1CC[C@@H](N2CCc3ccccc3C2)C1 225683858 HHTSERYVAXVVEL-OAHLLOKOSA-N 244.338 1.666 0 40 BDAB Cc1ccc(CCC(=O)NCCN(C)C)cc1C 225701400 PTTLKZCOMYMVRL-UHFFFAOYSA-N 248.370 1.914 0 40 BDAB Cc1cccc([C@@H](C)NC[C@@H](O)CN(C)C)c1 96477266 GSYIJRXEHAVPNJ-TZMCWYRMSA-N 236.359 1.568 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1cccc(F)c1 96510019 XZIWDSBQYSLTCN-JTQLQIEISA-N 232.276 1.294 0 40 BDAB NC(=O)c1cncc(SC(F)(F)F)c1 242522411 IRITUVHXZRERGN-UHFFFAOYSA-N 222.191 1.792 0 40 BDAB C[C@H]1C(=O)N(C)CCN1CCSC(C)(C)C 252487901 IDQFHWXYWBEJFZ-JTQLQIEISA-N 244.404 1.681 0 40 BDAB COc1cccc(-c2cnn3c2CNCC3)c1 863678196 YYQFCKYWHXMMGB-UHFFFAOYSA-N 229.283 1.662 0 40 BDAB Cc1ccc(Cn2cnc(C)cc2=O)cc1 73690096 XNJUBUJYWUIOIU-UHFFFAOYSA-N 214.268 1.908 0 40 BDAB COC(=O)[C@H](C)N(Cc1ccccn1)C1CC1 71910287 IXVRLOPXYOKUOJ-JTQLQIEISA-N 234.299 1.608 0 40 BDAB C[C@H]1COC[C@H](C(=O)O)N1C(=O)OC(C)(C)C 166339107 KZKMFHYBYZMBPB-JGVFFNPUSA-N 245.275 1.095 0 40 BDAB O=C(NC1CC1)c1cn(CC2CCCC2)nn1 1888834223 DLLXHVYKKCCWSB-UHFFFAOYSA-N 234.303 1.361 0 40 BDAB CC1=NN(C(=O)c2ccccc2O)C(=O)C1 5296588 WVQMNFHYJBWNDO-UHFFFAOYSA-N 218.212 1.141 0 40 BDAB Cc1ccsc1C(=O)N1CC[C@H](N)C1 50228730 YXVKFAYVGUSPPM-QMMMGPOBSA-N 210.302 1.230 0 40 BDAB COC(=O)[C@H]1CCc2ccccc2N1C(C)=O 12156105 NXLOWJBOQVZKHM-GFCCVEGCSA-N 233.267 1.527 0 40 BDAB Cc1ccc(-n2nnc(C(=O)O)c2N)cc1C 19894120 RKHGLCQJNSSINC-UHFFFAOYSA-N 232.243 1.165 0 40 BDAB COC(=O)C(=O)c1ccc(F)c(F)c1 2381647 HSOUCZHPVUQOOZ-UHFFFAOYSA-N 200.140 1.321 0 40 BDAB in-vitro O=C(NCCc1cncnc1)[C@@H]1CC=CCC1 225589837 JKNAACFJIPQYIS-GFCCVEGCSA-N 231.299 1.492 0 40 BDAB NCc1ccc(Oc2cnccn2)cc1 2513164 DQZGIOVUOGDEBG-UHFFFAOYSA-N 201.229 1.728 0 40 BDAB O=C1CCN2Cc3cc4c(cc3C[C@@H]2C1)OCO4 24717621 VFQITYZWHSOFHY-LLVKDONJSA-N 245.278 1.505 0 40 BDAB CC(=O)N[C@@H](Cc1c(F)cccc1F)C(=O)O 32098689 SOVRNHLRLBIHRI-JTQLQIEISA-N 243.209 1.097 0 40 BDAB CC[C@@H](C)NC(=O)NCCN1CCCCC1 13745925 GIWKRNYIMSJXSP-LLVKDONJSA-N 227.352 1.570 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)[C@H](C)c1ccccn1 79421838 HBOFJJLLTRGMQH-PWSUYJOCSA-N 235.331 1.584 0 40 BDAB Cc1ccncc1C(=O)N1C[C@@H](O)C[C@@H](C)C1 335099362 MHPROGSXDBGTAY-KOLCDFICSA-N 234.299 1.233 0 40 BDAB O=C(Nc1cccc(-c2nnn[nH]2)c1)C1CC1 20496046 WJZYSKVJNDMFGA-UHFFFAOYSA-N 229.243 1.215 0 40 BDAB CCONC(=O)c1ccn(-c2ccccc2)n1 40514014 OYILCXOZBMKKTD-UHFFFAOYSA-N 231.255 1.554 0 40 BDAB Cc1ccc(C)n1[C@@H](Cc1cnc[nH]1)C(=O)O 335667 GCJOIMVYIJUXHG-NSHDSACASA-N 233.271 1.696 0 40 BDAB OC1CCN(CCOc2cccc(F)c2)CC1 33468527 AYHQACKJUGBNMQ-UHFFFAOYSA-N 239.290 1.661 0 40 BDAB Nc1ccccc1Nc1ccncc1N 40389 AJTFYFGONMBHGN-UHFFFAOYSA-N 200.245 1.990 0 40 BDAB Cc1cc(C)n2nc(N3CCCC3)nc2n1 95117621 TVXIDTTYZWMRNY-UHFFFAOYSA-N 217.276 1.341 0 40 BDAB COC(=O)Cn1nc(C)c(Br)c1C 12396681 KWNTXKDWQXWHBN-UHFFFAOYSA-N 247.092 1.435 0 40 BDAB O=C(O)C1CCC(Nc2ncccn2)CC1 37472041 ZWDWHPPRSFBSKH-UHFFFAOYSA-N 221.260 1.532 0 40 BDAB CC(C)[C@](C)(O)CNc1cc(Cl)nc(N)n1 78620353 JJUWFWGIYOKEJX-SNVBAGLBSA-N 244.726 1.531 0 40 BDAB COCCN(C)[C@@H]1CCC[C@@H]1SC 78947973 LSAVTPCOLLMQLE-ZJUUUORDSA-N 203.351 1.849 0 40 BDAB Cc1ccc(C(=O)CCn2cncn2)cc1 95348303 QSIURIQTOHISBB-UHFFFAOYSA-N 215.256 1.860 0 40 BDAB OCCCNCc1cc(O)nc2ccccc12 8619740 JTYAUFOGOOURMU-UHFFFAOYSA-N 232.283 1.412 0 40 BDAB C[C@@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)O 106897527 PEOGYHFVSGKWTF-XKNYDFJKSA-N 225.288 1.260 0 40 BDAB CC(C)OC(=O)[C@@H]1[C@@H](C)C[C@]2(C)C[C@@H]1C(=O)O2 100733246 ATRYNTYJVRXRKI-QISWUMQESA-N 240.299 1.916 0 40 BDAB CC[C@@H](N)Cn1ncc2ccccc2c1=O 50180253 MKVNPOCHFGNFIM-SNVBAGLBSA-N 217.272 1.134 0 40 BDAB NC(=O)c1ccnc(N2C[C@@H]3CC[C@@H]2C3)c1 103807579 SJNQMKPGCSFLCQ-PSASIEDQSA-N 217.272 1.169 0 40 BDAB CO[C@H]1C[C@H]2C[C@H]1CN2Cc1cnn(C)c1 106801401 HOZZMEPEAFRJGZ-TUAOUCFPSA-N 221.304 1.029 0 40 BDAB Cc1ccc(CNS(=O)(=O)N(C)C)cc1F 27965931 YJKYIHUICIQMNZ-UHFFFAOYSA-N 246.307 1.030 0 40 BDAB CN1CCCN(CC2(N)CCCCC2)CC1 20217805 PJJVVESCTBSWDG-UHFFFAOYSA-N 225.380 1.286 0 40 BDAB Cc1ccnc(NC(=O)CCCCC(=O)O)c1 2573220 IJVVSZYWTSPYNQ-UHFFFAOYSA-N 236.271 1.974 0 40 BDAB c1cc(-c2nc([C@H]3CCCNC3)no2)ccn1 62256913 LNUKRUOWYKQRPU-JTQLQIEISA-N 230.271 1.599 0 40 BDAB CCCCN(C)C(=O)[C@H](N)Cc1ccccc1 19436478 GJDGIJKSIQTENB-CYBMUJFWSA-N 234.343 1.815 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@](C)(C(=O)O)C1 62912680 URQNGFCWCWAUKO-AWEZNQCLSA-N 247.294 1.932 0 40 BDAB CCONC(=O)Cn1ccc(=O)c2ccccc21 49400913 YSOGHRRYEIDOAG-UHFFFAOYSA-N 246.266 1.069 0 40 BDAB CC[C@@H](OC)C(=O)NC[C@H]1Cc2ccccc2O1 49422562 AKQKBCZPIBWWFO-VXGBXAGGSA-N 249.310 1.531 0 40 BDAB COCCCNCCOc1ccc(C)cc1 19738575 OTSDFBLQESXQMF-UHFFFAOYSA-N 223.316 2.000 0 40 BDAB COc1ccc2c(c1)[C@](O)(CN)CCC2 19727255 LNGNAFBJTXOICZ-GFCCVEGCSA-N 207.273 1.178 0 40 BDAB in-vitro Nc1nncn1C(=O)/C=C/c1ccccc1Cl 4696107 BSXDBGGLSWNWCS-AATRIKPKSA-N 248.673 1.867 0 40 BDAB OCCOc1cccc(C(F)(F)F)n1 96494644 NAAGOZCFPCNEND-UHFFFAOYSA-N 207.151 1.472 0 40 BDAB Cc1ccc(NCC(=O)N2CCNC2=O)c(C)c1 15288778 AZGACCCHTAVQPO-UHFFFAOYSA-N 247.298 1.267 0 40 BDAB CO[C@H](C)C(=O)NC[C@H]1CCCS1 96462165 ZVXKPMQNOQXRBC-HTQZYQBOSA-N 203.307 1.033 0 40 BDAB CC(C)C[C@@H](O)CNC(=O)c1ccncc1 96475394 BXMDCBQBISDQMS-LLVKDONJSA-N 222.288 1.218 0 40 BDAB CCCn1c(=O)[nH]c2ccccc2c1=O 15424715 CUFPYJFLBNZMOA-UHFFFAOYSA-N 204.229 1.100 0 40 BDAB Cn1nc(-c2ccccc2)c2c(N)n[nH]c21 68592506 WNDPTACAIVLSGH-UHFFFAOYSA-N 213.244 1.546 0 40 BDAB COCc1ccc(C(=O)NCc2ccncc2)o1 96990129 MQNKNKGCFKUAQA-UHFFFAOYSA-N 246.266 1.751 0 40 BDAB Cc1cc(CN2CCC[C@@]3(CCN(C)C3)C2)no1 63527671 HMUPFAMIYPGAEQ-AWEZNQCLSA-N 249.358 1.901 0 40 BDAB Cn1cc([C@@H]2CCCN2Cc2nccn2C)cn1 69873352 FLDULTXUBXCNDI-LBPRGKRZSA-N 245.330 1.491 0 40 BDAB CNC(=O)c1cc(Oc2cccc(N)c2)ccn1 8764117 DRPIVJDJDIQRFK-UHFFFAOYSA-N 243.266 1.816 0 40 BDAB O=C(O)c1ccc(OC[C@@H]2CCCCO2)nc1 19274429 MBMHKLWHUFQCAS-JTQLQIEISA-N 237.255 1.728 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1ccc(F)cc1 97137047 SMXJTJPASFDMBP-MRVPVSSYSA-N 240.230 1.934 0 40 BDAB CCO[C@H]1C[C@@H](NCC(=O)NC(C)C)C1(C)C 85381292 BIRWEGLMFVJYDE-MNOVXSKESA-N 242.363 1.304 0 40 BDAB C[C@@H](NCC(C)(C)C(N)=O)c1ccccc1F 97371032 YEJKKXRRJABUHC-SECBINFHSA-N 238.306 1.988 0 40 BDAB O=C(Nc1ccncc1O)c1ccc(O)cc1F 95993010 OZHJBKJBABNSAY-UHFFFAOYSA-N 248.213 1.884 0 40 BDAB CN(C/C=C/c1ccc(F)cc1)CC(N)=O 95982462 UWWLLNNOKOFTOA-NSCUHMNNSA-N 222.263 1.256 0 40 BDAB CNC[C@@H](OC)c1ccc(F)cc1F 62711478 MZSYKMOADZXACJ-SNVBAGLBSA-N 201.216 1.872 0 40 BDAB O=C(O)[C@H]1CCCCN1c1ncc(F)cn1 72203015 UZYWQPXJNMHOAV-MRVPVSSYSA-N 225.223 1.059 0 40 BDAB CC(C)(C)OC(=O)N1CCN2C(=O)CC[C@H]2C1 123525013 HHGDFOURWVOVPO-VIFPVBQESA-N 240.303 1.228 0 40 BDAB Cn1nc(COCC(F)(F)F)cc1N 408717208 WXYBQAYDXAEZNN-UHFFFAOYSA-N 209.171 1.081 0 40 BDAB COC(=O)c1sc(-c2cnn(C)c2)cc1N 1535639541 MDRPLRJGMSXIDU-UHFFFAOYSA-N 237.284 1.517 0 40 BDAB O=C(O)CCCCCCNC1=NC(=O)CS1 36057970 GHJGTYBLEYMSJR-UHFFFAOYSA-N 244.316 1.241 0 40 BDAB O=C1CCc2cc(O)ccc2N1CCF 218784260 YBXJSPBKAHVFGY-UHFFFAOYSA-N 209.220 1.641 0 40 BDAB Cn1nc(C2CCCCC2)c2c(=O)[nH]cnc21 75629429 MWRPSXBRDOJMON-UHFFFAOYSA-N 232.287 1.704 0 40 BDAB CN(C)C(=O)CC1CCN(c2ncccn2)CC1 72379600 YKMLBRRCXYZOJH-UHFFFAOYSA-N 248.330 1.171 0 40 BDAB OC[C@@H](c1cccs1)N1CCOCC1 70453201 UVAOJFZBLBCOTJ-VIFPVBQESA-N 213.302 1.114 0 40 BDAB CCOc1ccc(F)c(CC(=O)O)c1F 71867321 CXLCGFWZQHJZNB-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB Clc1ccc(C[C@@H]2CNCCN2)cc1 71518088 NCKDJZCVHKZFSG-LLVKDONJSA-N 210.708 1.444 0 40 BDAB Fc1ccc(-n2nnnc2Cl)c(F)c1 225767222 JHEHGNXZIVQKIQ-UHFFFAOYSA-N 216.578 1.594 0 40 BDAB O=C(NCCN1CCCCC1)c1ccsc1 46855371 MOYBNQWWFCEXHA-UHFFFAOYSA-N 238.356 1.964 0 40 BDAB Cc1cc(C(=O)N(C)Cc2ccco2)on1 40007681 QITOSPZCNUTINN-UHFFFAOYSA-N 220.228 1.848 0 40 BDAB C/C=C(/NC(=O)OCc1ccccc1)C(=O)OC 139142142 SRZCWEQMEOQFDG-QDEBKDIKSA-N 249.266 1.990 0 40 BDAB O=C(O)CCN1C(=O)C[C@@H](c2ccccc2)C1=O 40432867 HSDKFPVPRYGSEG-JTQLQIEISA-N 247.250 1.004 0 40 BDAB O=c1c(Br)n[nH]c2c(F)cccc12 225743290 LAAXFAKIFJCWHZ-UHFFFAOYSA-N 243.035 1.825 0 40 BDAB N[C@@H](CC(=O)O)Cc1ccc(F)c(Cl)c1 82546249 RKICFVYCMHSSCD-SSDOTTSWSA-N 231.654 1.824 0 40 BDAB COc1ccc2c(c1)CN(C)C[C@H]2OC 95470379 MVTIPZXVPRJMOO-GFCCVEGCSA-N 207.273 1.828 0 40 BDAB COCCC(C)(C)C(=O)/N=c1/[nH]cc(C)[nH]1 97376781 FHXUBBVGPMYYEF-UHFFFAOYSA-N 225.292 1.141 0 40 BDAB Fc1ccccc1CN[C@H]1CCCNC1 95147666 ARTHDYOBGVPKQU-NSHDSACASA-N 208.280 1.667 0 40 BDAB CNc1cc([C@@H]2CCCN(C(C)=O)C2)ccn1 257235910 HABKLKAWWXFYGN-GFCCVEGCSA-N 233.315 1.849 0 40 BDAB c1ccc(Nc2nccc([C@@H]3CCNC3)n2)nc1 257219471 DGXADHHXMVLMJU-SNVBAGLBSA-N 241.298 1.692 0 40 BDAB OC[C@@H]1CCCN1C1Cc2ccccc2C1 253472668 OJSRQXWPYXTLEU-ZDUSSCGKSA-N 217.312 1.611 0 40 BDAB COC(=O)c1ccc(C(=O)C(F)F)cc1 261507021 DMJFRFLMFLMNLP-UHFFFAOYSA-N 214.167 1.921 0 40 BDAB CN(C)C(=O)Cn1cccc1Br 575410708 BIRUMNIIAQQHGV-UHFFFAOYSA-N 231.093 1.339 0 40 BDAB OCCCn1nc(C(F)F)c2c1CCC2 685936674 PIINEEYAOIYCGO-UHFFFAOYSA-N 216.231 1.692 0 40 BDAB COC(=O)c1cc2c(s1)=NC1=CC=C[C@H](C)C=21 1082533779 AKJNBUILMPLUSG-ZETCQYMHSA-N 245.303 1.408 0 40 BDAB O=C(CC1CCCC1)N1CCC[C@@H](O)C1 37854305 YSTOQIGJFHGSRD-LLVKDONJSA-N 211.305 1.550 0 40 BDAB N[C@@H](Cc1csc(C(F)(F)F)c1)C(=O)O 83338597 DXQWXMYHJZKBMV-YFKPBYRVSA-N 239.218 1.721 0 40 BDAB COc1ccc(C[C@@H](CN)C(=O)O)cc1F 82352346 LXDGRAGWOMLGQE-QMMMGPOBSA-N 227.235 1.036 0 40 BDAB COC[C@H](O)CN1CCCC[C@@H]1C(C)C 106854702 LTOHRHQKQDQRDC-VXGBXAGGSA-N 215.337 1.504 0 40 BDAB CCNC(=S)Nc1ccc(C(=O)O)c(O)c1 5375183 STTHMTVIRHTTRU-UHFFFAOYSA-N 240.284 1.397 0 40 BDAB COCCNC(=O)Nc1cccc(OC)c1 13048698 CKMMCNXVUBQLGX-UHFFFAOYSA-N 224.260 1.463 0 40 BDAB C[C@@H](NN)c1ccccc1OC(F)F 19270576 JQKDONXOEJRQNH-ZCFIWIBFSA-N 202.204 1.812 0 40 BDAB C[Si](C)(C)c1cc(C(=O)O)c(F)nc1F 202396497 FOCBWYNVFMCWQD-UHFFFAOYSA-N 231.274 1.603 0 40 BDAB NCCc1noc(-c2ccccc2F)n1 19682109 ALIJUCSYGOBBNK-UHFFFAOYSA-N 207.208 1.377 0 40 BDAB Oc1cc([C@@H]2CCCCN2)nc2ccnn12 258987801 VVMXLPRUISJTSV-QMMMGPOBSA-N 218.260 1.250 0 40 BDAB O=C(NCc1nccs1)c1ccncc1 41569104 KQSJWVUAPDMCAA-UHFFFAOYSA-N 219.269 1.468 0 40 BDAB O=C(O)C1=NN(c2ccc(F)cc2)C(=O)CC1 16757115 KXHFLGWSDFKMGN-UHFFFAOYSA-N 236.202 1.393 0 40 BDAB CCOC(=O)C[C@H]1CC(=O)OC1(C)C 341078 DNPOJFXBIFGBPW-ZETCQYMHSA-N 200.234 1.281 0 40 BDAB Nc1ccc2c(S(=O)(=O)O)cccc2c1O 1846516 GSGBLSFZYUSSSY-UHFFFAOYSA-N 239.252 1.374 0 40 BDAB Nc1cccc(C(=O)NCc2ccccn2)c1 20193034 ZFJSJMYRFIQJOT-UHFFFAOYSA-N 227.267 1.594 0 40 BDAB in-vitro COC[C@H](C)NC(=O)/C=C/c1cccnc1 40490362 HRPRBEUMDASPOF-PORFMDCZSA-N 220.272 1.246 0 40 BDAB COc1ccc(CNC(=O)C(C)(C)C)cn1 32904561 ZESGSJVXLCCTKD-UHFFFAOYSA-N 222.288 1.753 0 40 BDAB O=C1CCCc2cc3c(cc21)OCCO3 526695 HROJNZXITRNBCB-UHFFFAOYSA-N 204.225 1.977 0 40 BDAB biogenic C[C@@H](NCCN(C)C)c1nc2ccccc2n1C 22170454 SCWUBMAAGZDGKE-LLVKDONJSA-N 246.358 1.786 0 40 BDAB C[C@@H]1Oc2c(c(=O)n(C)c3ccccc23)NC1=O 361297 LQOJLQVNJAVXIZ-ZETCQYMHSA-N 244.250 1.258 0 40 BDAB biogenic COc1ccc(NC(=O)c2c(N)cnn2C)cc1 497547 JYZVQNAJCNKVAK-UHFFFAOYSA-N 246.270 1.263 0 40 BDAB CC(C)c1ccnc2nc(CCC(=O)O)nn12 47476095 OBZSBYUOHAWCEG-UHFFFAOYSA-N 234.259 1.265 0 40 BDAB Cc1ccc(NC(=O)C(=O)NC(C)C)cc1C 3093180 IFSCLKBJPVMDIQ-UHFFFAOYSA-N 234.299 1.767 0 40 BDAB COCCNC(=O)N[C@@H]1c2ccccc2C[C@@H]1C 78984511 MSPHIGNGPQVMKT-GWCFXTLKSA-N 248.326 1.866 0 40 BDAB CCCC[C@H](CC)C(=O)O[C@H](C)C(N)=O 1871154 YTWHORWZTZTBSD-BDAKNGLRSA-N 215.293 1.620 0 40 BDAB CCCC(=O)N[C@@H](C(N)=O)c1ccccc1 54692052 HVVHATMLJCCRJL-LLVKDONJSA-N 220.272 1.129 0 40 BDAB COc1ccc(CNC[C@H](C)O)c(OC)c1 8498027 AAQKZKGMNFUSBM-VIFPVBQESA-N 225.288 1.174 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1cccc(C(N)=O)c1 25333166 MUWOWRKFHWTQLI-LDYMZIIASA-N 232.283 1.058 0 40 BDAB CNC(=O)Cn1cnc2cc(C)c(C)cc21 25589763 AGGBGLGOQGNLSC-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB Cc1c(Cl)c(C(F)(F)F)nn1CC(N)=O 1517204 MVQOEBKYLVBHFU-UHFFFAOYSA-N 241.600 1.349 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC(=O)[C@H]1C2 103698128 PTEMABXDMQEOQK-XHNCKOQMSA-N 225.288 1.879 0 40 BDAB O=C(NCC1CCC1)c1cc(C2CC2)[nH]n1 48181274 KAPOXJNSWLVVFV-UHFFFAOYSA-N 219.288 1.817 0 40 BDAB COC(=O)[C@@H](O)c1c(F)cccc1Cl 50974515 UJNVDFTVBOVNSW-QMMMGPOBSA-N 218.611 1.686 0 40 BDAB NCc1ccc(OCC2CCOCC2)nc1 52145837 VEDIUDCVNNBVLZ-UHFFFAOYSA-N 222.288 1.346 0 40 BDAB CC[C@H](N)[C@@H](O)c1c(F)cccc1F 36779170 IKAZPXWEBASSEL-WCBMZHEXSA-N 201.216 1.736 0 40 BDAB COc1ccc(-c2nonc2N)cc1OC 11914349 BGEHHOQEYWDIGV-UHFFFAOYSA-N 221.216 1.336 0 40 BDAB N=C(N)SCc1ccc(C(=O)O)cc1 20223426 GKVQMYKUINJLGA-UHFFFAOYSA-N 210.258 1.511 0 40 BDAB COC(=O)[C@H]1Cc2cc(Cl)ccc2C(=O)O1 12274267 CBBHTTRAFARBSB-SECBINFHSA-N 240.642 1.595 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1 27707974 XTVJYMDZPSHWLC-GFCCVEGCSA-N 241.294 1.590 0 40 BDAB CCCC12CN3CN(CC(CC)(C3)[C@@H]1O)C2 24541304 FQUHVUSZWVEWKW-HIFPTAJRSA-N 224.348 1.133 0 40 BDAB COC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O 13638975 CDAWYHPCOXBQLC-UHFFFAOYSA-N 249.266 1.317 0 40 BDAB CC(C)(CNC(=O)Nc1ccccc1)C(N)=O 65607182 JELQBRPRYSARLB-UHFFFAOYSA-N 235.287 1.320 0 40 BDAB CNC(=O)NC(=O)CNc1ccc(C)cc1C 9322882 JWQAZRNSUIJXNI-UHFFFAOYSA-N 235.287 1.171 0 40 BDAB O=C(N1CCOCC1)N1CCc2ccccc2C1 5554848 YIUZVQHTWJMKNN-UHFFFAOYSA-N 246.310 1.497 0 40 BDAB CSCCOC(=O)c1csc(C)n1 96443011 OJVJEXGTHHFDRE-UHFFFAOYSA-N 217.315 1.971 0 40 BDAB O=C(Nc1ccccc1)c1cc2n(n1)CCNC2 67804592 RQGAFOVXFGCDSZ-UHFFFAOYSA-N 242.282 1.239 0 40 BDAB Cc1ccn(Cc2csc(C)n2)c(=O)c1 71857506 BQTYJZIBFIJOSQ-UHFFFAOYSA-N 220.297 1.970 0 40 BDAB O=C(O)CCN1CCC[C@H](N2CCCC2)C1 71859375 IDSURNZLXAESTA-NSHDSACASA-N 226.320 1.021 0 40 BDAB c1cc2c(cc1Cc1nnn[nH]1)CCC2 70063445 ZDGSHHXLUFNPJG-UHFFFAOYSA-N 200.245 1.279 0 40 BDAB Cc1cccn2c(=O)cc(CNC(C)(C)C)nc12 9645696 PBAGMYJRHBBOLT-UHFFFAOYSA-N 245.326 1.891 0 40 BDAB Cc1ccc(NC(=O)N2CCOCC2)cc1F 8319912 PNMRDRVPKRCCBI-UHFFFAOYSA-N 238.262 1.998 0 40 BDAB C[C@@H](N)[C@H]1CCCN(C(=O)c2cccn2C)C1 70172941 SXDZAKUAADSFSB-MNOVXSKESA-N 235.331 1.225 0 40 BDAB CCO[C@H](C)C(=O)N1CCOc2ccccc21 72010874 AVSPNDUUVSSUHX-SNVBAGLBSA-N 235.283 1.837 0 40 BDAB Cc1cnc2c(Br)cnn2c1 82372933 IRBYARMSVILOKF-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CCc1nsc(N[C@H]2CCN(C(C)=O)C2)n1 89295676 AHAMSEGDDNFMTR-QMMMGPOBSA-N 240.332 1.133 0 40 BDAB CC(C)CONC(=O)NOCC(C)C 89840296 PIQRWSURXPZDJS-UHFFFAOYSA-N 204.270 1.461 0 40 BDAB Cc1nc2ccccn2c1-c1ccc(O)nn1 61966087 KQYJYQDAVSUVCZ-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB CCOC(=O)CC(=O)Cc1ccccc1F 36532686 ULGNQPPGNKYLFN-UHFFFAOYSA-N 224.231 1.891 0 40 BDAB ONCc1ccccc1Br 39298744 DWGTZYMYZUULRD-UHFFFAOYSA-N 202.051 1.928 0 40 BDAB COc1cccc(NC(=O)c2cc(N)n[nH]2)c1 72338330 FCYIYZDQVHPCTO-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB CSc1ccc(CNCCC(=O)O)cc1 36891886 HQBSKXUPJBEXLL-UHFFFAOYSA-N 225.313 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40 BDAB O=C(CNC(=O)C1CC1)c1ccccc1 18191987 LUXURAVUVOOVDI-UHFFFAOYSA-N 203.241 1.396 0 40 BDAB CC(=O)c1c(F)cccc1NC[C@H](C)O 70789814 IIUJEKMQQHSXCX-ZETCQYMHSA-N 211.236 1.821 0 40 BDAB Cc1ccc(/C=C/CC(=O)NCC(=O)O)cc1 97035337 JZKQFWKKTWTARI-NSCUHMNNSA-N 233.267 1.599 0 40 BDAB CC(C)c1nccn1CC(=O)c1cnn(C)c1 97053405 JQKGUNJYRWWLTI-UHFFFAOYSA-N 232.287 1.623 0 40 BDAB O=C([C@H]1CCOC1)N1CCC[C@H](c2ccn[nH]2)C1 72282867 SYGMQUGPQXFRCK-QWRGUYRKSA-N 249.314 1.152 0 40 BDAB COCC(COC)C(=O)c1ccccc1 114528058 VNHVZUOJXIEJPM-UHFFFAOYSA-N 208.257 1.778 0 40 BDAB CC(=O)N1CC[C@@H]2CCC(=O)[C@H](C)[C@H]2C1 4831125 CMCWHDBQGTYCHC-DVVUODLYSA-N 209.289 1.470 0 40 BDAB Cc1nn(CC(F)F)cc1-c1nnc(N)s1 408717595 JOORCVPETHLGKJ-UHFFFAOYSA-N 245.258 1.557 0 40 BDAB O=C(O)CCN(Cc1ccccn1)C1CC1 37389254 SIWRKZKBVNCSIL-UHFFFAOYSA-N 220.272 1.521 0 40 BDAB CC[C@@](C)(O)c1cnc(CC(C)C)c(=O)n1O 2004082 ARNQMQXMJRUMRP-GFCCVEGCSA-N 240.303 1.297 0 40 BDAB biogenic CCOC(=O)c1[nH]nc2c1COC2(C)C 1535642576 RKKWUFLSRVMSTO-UHFFFAOYSA-N 210.233 1.352 0 40 BDAB Cc1ccc(CS(=O)(=O)O)cc1C 218734320 MEDQVTGEXHASEC-UHFFFAOYSA-N 200.259 1.691 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@@H]2CO)cc1 217673860 KUYYGVJYJPSSMR-YPMHNXCESA-N 221.300 1.333 0 40 BDAB Cn1ncc2c1Nc1ccccc1NC2=O 39398730 FTAYNKWBJZCFSL-UHFFFAOYSA-N 214.228 1.729 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1nnc2n1CCCCC2 32902602 GWSQBGUQLPJMRK-VHSXEESVSA-N 248.330 1.277 0 40 BDAB O=C(NCc1ccccc1)c1cn[nH]c1 35732327 DNPXBPCCBSRUHD-UHFFFAOYSA-N 201.229 1.340 0 40 BDAB COc1ccc(C2=NO[C@H](CC(=O)O)C2)cc1 34521851 CFZUPCFKZGJDQX-JTQLQIEISA-N 235.239 1.663 0 40 BDAB Fc1cnc(NC[C@H]2CCCOC2)nc1 158609248 WHLYCBAJQRDRBE-MRVPVSSYSA-N 211.240 1.454 0 40 BDAB CCC(=O)c1cnc(N2CCN(C)CC2)cc1C 72223599 IOYRPUKELPXTHW-UHFFFAOYSA-N 247.342 1.735 0 40 BDAB CCOC(=O)[C@@H](N)[C@H](O)c1ccc(Cl)cc1 85274693 JPICESXBDBFKHF-VHSXEESVSA-N 243.690 1.264 0 40 BDAB COc1cccc(-c2cccn3nc(N)nc23)c1 82730754 KWEDOOHQGPCQHC-UHFFFAOYSA-N 240.266 1.987 0 40 BDAB COC(C)(C)c1nc(C2CCOCC2)no1 195578657 QVPXRDADMXTMIQ-UHFFFAOYSA-N 226.276 1.845 0 40 BDAB Cc1cccc(-c2nn(C)c(N)c2C(=O)O)c1 222652343 JPSPJTBVEWEZRL-UHFFFAOYSA-N 231.255 1.676 0 40 BDAB NCc1ccc(N2CCCCS2(=O)=O)cc1 82657120 GCKLOGQCACGSFK-UHFFFAOYSA-N 240.328 1.075 0 40 BDAB CC[C@@H](C(N)=O)N1CCCC(C)(C)CC1 87658943 ICJZCOMHNUPLFJ-JTQLQIEISA-N 212.337 1.762 0 40 BDAB CCOc1cc(N2CCOC[C@H]2C)ncn1 136016113 HDPOQIIPEVGNDH-SECBINFHSA-N 223.276 1.100 0 40 BDAB C1CN(c2nc(C3CC3)ns2)CCS1 80772833 RBJPYEYIJAAFQD-UHFFFAOYSA-N 227.358 1.969 0 40 BDAB N=C(N)c1cc(Br)ccc1O 84296291 MREGUZDZPWXJTK-UHFFFAOYSA-N 215.050 1.439 0 40 BDAB CCCCNC(=S)Nc1ncccn1 225175822 FFXOTHWJKMOSNQ-UHFFFAOYSA-N 210.306 1.563 0 40 BDAB COCOc1cncc(Br)c1 83748961 FHCKGEVQIVVNSE-UHFFFAOYSA-N 218.050 1.827 0 40 BDAB N[C@H]1CCN(c2nc(C3CC3)nc3c2CCC3)C1 96516995 WJDKWFHWSHQORR-JTQLQIEISA-N 244.342 1.380 0 40 BDAB CC(C)[C@H](N)CCN1CCN(C(C)C)CC1 96523818 YIHHDFBTZZWOPI-CYBMUJFWSA-N 227.396 1.386 0 40 BDAB N[C@@H](Cc1ccccc1)CN1CCC[C@@H]1CO 96523469 FBGLDEKTMMVMJS-UONOGXRCSA-N 234.343 1.013 0 40 BDAB Cc1cc(F)cc2c1CN(S(C)(=O)=O)CC2 330031664 CFSPJXKIXZMRCG-UHFFFAOYSA-N 243.303 1.452 0 40 BDAB CCS[C@H]1CC[C@]1(O)CNC(=O)C=C(C)C 96450745 JOZHBIZXYWFNTI-JQWIXIFHSA-N 243.372 1.715 0 40 BDAB O=c1[nH]nc([C@@H]2CCCNC2)n1-c1ccccc1 96517326 YADNASGDVTZIKJ-SNVBAGLBSA-N 244.298 1.028 0 40 BDAB CN(C)c1ccnc(CNC(=O)c2ccco2)n1 96121011 FXABJCKPGLJQAL-UHFFFAOYSA-N 246.270 1.066 0 40 BDAB COC(=O)c1cc2nc[nH]c2c(F)c1N 90513315 LXUXJLSSNMPFCJ-UHFFFAOYSA-N 209.180 1.071 0 40 BDAB O[C@H]1CCCC[C@H]1Nc1ncccc1F 54700923 NNYVJPBAIALHNN-ZJUUUORDSA-N 210.252 1.936 0 40 BDAB Cn1c(Cc2ccccc2)cnc1C=O 74213933 DJNSCKULDIBAPW-UHFFFAOYSA-N 200.241 1.823 0 40 BDAB O=CC(=O)c1ccccc1Br 75622308 VRUHKUNQECMBBN-UHFFFAOYSA-N 213.030 1.831 0 40 BDAB in-vitro Cc1nc2cc(Br)ccn2c1N 82695073 UDDHZYSARXLARN-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccoc1 85006444 RDNOFEVSTQSCBG-IONNQARKSA-N 223.228 1.263 0 40 BDAB Cc1cncc(C(=O)N2CCC[C@@H]2C(C)(C)O)c1 96487184 JFCKDDRZEDWZFP-GFCCVEGCSA-N 248.326 1.766 0 40 BDAB Cc1ccc(NC(=O)NCCCO)cc1 1686126 DMWYOQATJBXGPW-UHFFFAOYSA-N 208.261 1.499 0 40 BDAB CCOC(=O)c1cc(-c2cccn2C)on1 259826629 QXIAIEFQERZBQL-UHFFFAOYSA-N 220.228 1.857 0 40 BDAB Cc1cc(C)c2cc(CO)c(=O)[nH]c2c1 11727919 IBORALYIZDOYHB-UHFFFAOYSA-N 203.241 1.637 0 40 BDAB Cc1cccc(NC(=O)N[C@@H](C)CO)c1 12944818 WDWFZKWUAPWWED-VIFPVBQESA-N 208.261 1.497 0 40 BDAB C[C@H]1C[C@H](C(F)(F)F)n2ncnc2N1 13129913 RIKPLJUPVXHVAO-CRCLSJGQSA-N 206.171 1.586 0 40 BDAB CC(C)[C@@H](N)C(=O)OC(Cl)(Cl)Cl 19075634 IHNTXENJFLUMHG-SCSAIBSYSA-N 234.510 1.841 0 40 BDAB NCCN1CCO[C@H](c2ccccc2)C1 19729991 JUHWGRNPJSAOJV-LBPRGKRZSA-N 206.289 1.019 0 40 BDAB C[C@H](NN)c1c(F)c(F)c(F)c(F)c1F 161776264 UXPJESULZCSKNL-REOHCLBHSA-N 226.148 1.906 0 40 BDAB CCOc1c(Nc2ccccc2)c(=O)c1=O 2555980 WJHCIIWYNPNBMY-UHFFFAOYSA-N 217.224 1.425 0 40 BDAB O=C(C1CCCC1)N1CC[C@@H](c2ncon2)C1 239611768 FDXOXLIYEGDJAV-SNVBAGLBSA-N 235.287 1.576 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CO)C1CCOCC1 259419742 TYBXSYZOEHPNBQ-JTQLQIEISA-N 245.319 1.299 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNC[C@H]1C(F)F 34445004 SPVLYYWTWMUWDD-RQJHMYQMSA-N 236.262 1.364 0 40 BDAB CN(C)C(=O)N1CCN(Cc2ccccc2)CC1 19882007 AEDSHBHOOLLUHM-UHFFFAOYSA-N 247.342 1.486 0 40 BDAB CCCNC(=O)CNC(=O)c1ccsc1 36390493 MNKQAFJXOXMRAY-UHFFFAOYSA-N 226.301 1.004 0 40 BDAB c1nc(N2C[C@H]3CCC[C@@H]3C2)c2cn[nH]c2n1 96462073 SLSKIIZHWDSCQA-RKDXNWHRSA-N 229.287 1.589 0 40 BDAB COC(=O)CSc1nnc2n1CCCCC2 20297733 MHFFSFLNDAYVJD-UHFFFAOYSA-N 241.316 1.270 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(Cc2cccs2)C1 161190 QITDVVRSFUQQTM-MRVPVSSYSA-N 239.296 1.270 0 40 BDAB C[C@@H](NC(=O)[C@H]1COCCO1)c1cccs1 32699409 RQMCSVRFZDLOEJ-RKDXNWHRSA-N 241.312 1.341 0 40 BDAB CCc1ccc(C(=O)N2CCO[C@H](CN)C2)cc1 41161871 ZLJOHSVAKNHANA-CYBMUJFWSA-N 248.326 1.049 0 40 BDAB O=C(O)CCN1N=C(c2ccccc2)CCC1=O 32917408 LCYAKPCSNVSBLI-UHFFFAOYSA-N 246.266 1.488 0 40 BDAB COc1ccc(-c2ccc(N)cn2)cn1 21987492 SPGQGMOAWKVHIQ-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB CCCN(C)C(=O)Cc1cccc(N)c1 52922385 YVGFNGAHCZYMNZ-UHFFFAOYSA-N 206.289 1.680 0 40 BDAB Cc1ccc(S(=O)(=O)N2CCCOC2)cc1 568529 BYTYRIZQSLBUCN-UHFFFAOYSA-N 241.312 1.364 0 40 BDAB CS(=O)(=O)N1CCS[C@@H]1c1ccco1 106205 PKUYYQXCKABMLT-MRVPVSSYSA-N 233.314 1.287 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCCNC2)c1 19397369 AOWXTJYYHCPPEP-GFCCVEGCSA-N 218.300 1.477 0 40 BDAB O=C(c1nc(-c2ccncc2)no1)N1CCCC1 12390500 YBOBLLCKDBKDGR-UHFFFAOYSA-N 244.254 1.368 0 40 BDAB CCOC(=O)[C@@H](C)P(=O)(OC)OC 1581426 NGVPDNCPLJLUKE-ZCFIWIBFSA-N 210.166 1.424 0 40 BDAB NC[C@@H]1CCC[C@H]1NC(=O)c1cscn1 84212493 YUBAHAUFVLCCKB-JGVFFNPUSA-N 225.317 1.000 0 40 BDAB CC[C@H](C)[C@@H]1SCC(=O)N1c1nncs1 1610842 AKGNJJYRASMBCQ-XPUUQOCRSA-N 243.357 1.990 0 40 BDAB COC(=O)CC(=O)OCC1C=CCC=C1 1669161 ZJCQRRIZZMNOHP-UHFFFAOYSA-N 210.229 1.225 0 40 BDAB CC1(C)C(=O)N(Br)C(=O)N1Cl 2015525 PQRDTUFVDILINV-UHFFFAOYSA-N 241.472 1.493 0 40 BDAB O=C(Nc1ccc(C(=O)O)cn1)NC1CC1 54456877 YVJBSFJAKBDVSH-UHFFFAOYSA-N 221.216 1.064 0 40 BDAB COC(=O)c1[nH]c2c(c1C)C(=O)CCC2 3142497 UGRFBEZYEGDLPV-UHFFFAOYSA-N 207.229 1.629 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1O)c1cccc(F)c1 6926055 JMDZDWOZZPXNSY-VXGBXAGGSA-N 237.274 1.859 0 40 BDAB COC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21 1402147 YYORRJITCJDTKB-NSHDSACASA-N 246.266 1.394 0 40 BDAB aggregator COc1ccc2c(c1)CC(C)(C)NC2=O 57492866 MCBQTOCVNSEJQU-UHFFFAOYSA-N 205.257 1.760 0 40 BDAB O=C(O[C@H]1CCOC1=O)c1ccc(Cl)cc1 3263591 VMXPUYHEPKJSGZ-VIFPVBQESA-N 240.642 1.812 0 40 BDAB COC(=O)CCc1c(C)noc1Cl 58177653 RWOBUEZNLUUHEW-UHFFFAOYSA-N 203.625 1.742 0 40 BDAB in-vitro NC(=O)CCSc1nnc(-c2ccc[nH]2)o1 11120149 CLCHCWCJZBJKNC-UHFFFAOYSA-N 238.272 1.032 0 40 BDAB CC(=O)c1ccc(O[C@@H](C)C(=O)O)cc1 3379364 LMBHCEXLVUOTAV-QMMMGPOBSA-N 208.213 1.741 0 40 BDAB in-vitro C[C@H](c1ccccn1)N1CCCC[C@H]1CO 101682257 TZMPUWQLONXYTH-NEPJUHHUSA-N 220.316 1.989 0 40 BDAB Cc1cc(C(=O)N[C@@H]2CCCNC2)ccc1F 63055879 FENHWVQRRDPGLL-LLVKDONJSA-N 236.290 1.616 0 40 BDAB CCCCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 100314958 SHCKCMTWLHAGJR-XWLWVQCSSA-N 237.299 1.339 0 40 BDAB COC(=O)c1ncccc1OCC1CC1 95439400 BVZMXWZPYZEUKB-UHFFFAOYSA-N 207.229 1.657 0 40 BDAB Cn1nc(C(=O)n2cccn2)cc1C(F)(F)F 2770922 NIKJFPWWEAMIRG-UHFFFAOYSA-N 244.176 1.324 0 40 BDAB O=C(NCCCn1ccnc1)c1ccc(F)cc1 2746678 UDWWHSITWKERNI-UHFFFAOYSA-N 247.273 1.842 0 40 BDAB COCCNC(=O)CN1CCCCCCC1 48617124 UECNRAYKDLLIBI-UHFFFAOYSA-N 228.336 1.015 0 40 BDAB O[C@@H]1CCCN(c2nc3ccccc3o2)C1 13014923 SHGSJIYAWSFJAV-SECBINFHSA-N 218.256 1.789 0 40 BDAB in-vitro CC(=O)N[C@@H](C)C(=O)N[C@H](C)c1ccccc1C 13006690 IPGUBFFQDNHKAH-MNOVXSKESA-N 248.326 1.697 0 40 BDAB CC[C@H](O)CN[C@H](CO)c1ccccc1 63002048 FDDWEIUVRCULNY-NWDGAFQWSA-N 209.289 1.081 0 40 BDAB CC(C)N1CCN(C(=O)NC2CCCC2)CC1 13328282 DSLBTVRYUZXPHN-UHFFFAOYSA-N 239.363 1.665 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2C)on1 13367040 ZROGOULRCLSFTH-VIFPVBQESA-N 208.261 1.998 0 40 BDAB C[C@@H]1CN2CCC[C@@H]2CN1CC1=CCCOC1 93437623 XGUVIXMGNXMRRW-TZMCWYRMSA-N 236.359 1.502 0 40 BDAB CSc1nnc(CN(C)CC(C)(C)O)s1 95397376 FFSHNHGVWVYIGK-UHFFFAOYSA-N 247.389 1.463 0 40 BDAB C[C@H]1CN(c2cc(S)ncn2)C[C@H](C)O1 26440849 BFTQLASHOZWZSH-YUMQZZPRSA-N 225.317 1.379 0 40 BDAB CN(CCO)C[C@H](O)c1ccccc1Cl 71812638 WOJWVKCZKRLWJH-NSHDSACASA-N 229.707 1.298 0 40 BDAB O=C(O)c1cncc(OCC(F)F)c1 82163967 PNBVXEXBHVLQOZ-UHFFFAOYSA-N 203.144 1.424 0 40 BDAB in-vitro CON(C)S(=O)(=O)c1ccc(C)c(C)c1 9726592 PVUFBAFVXHKLMQ-UHFFFAOYSA-N 229.301 1.485 0 40 BDAB COC(=O)CSc1nc(C(C)C)ns1 92582453 IVKVDLVRZCBMLA-UHFFFAOYSA-N 232.330 1.927 0 40 BDAB O=C(NC1CC1)c1nc2ccccc2o1 75908086 CDNVICACYWQBAD-UHFFFAOYSA-N 202.213 1.720 0 40 BDAB Nc1cnn(CCCOc2ccccc2)c1 61815828 LWFIVTODYLGQCR-UHFFFAOYSA-N 217.272 1.934 0 40 BDAB Cc1ccc(Nc2ncc(C)c(=O)n2N)cc1 408978570 JEBQDECIYDMDOY-UHFFFAOYSA-N 230.271 1.318 0 40 BDAB CC(C)Cn1cc(Br)c(C(=O)O)n1 20313820 YLJVQGFLIIYEKC-UHFFFAOYSA-N 247.092 2.000 0 40 BDAB Fc1cccc(OC[C@H]2NCCS2)c1 20444971 ZQBBRHDXJIZLDR-JTQLQIEISA-N 213.277 1.867 0 40 BDAB CO[C@H]1CCN(C(=O)CSC(C)C)C1 531462610 QKVLRXLBBLGQMF-VIFPVBQESA-N 217.334 1.375 0 40 BDAB COc1ccc(N[C@H]2CCC[C@H]2N)cc1 218875008 XXDNHQXVLGQASR-NEPJUHHUSA-N 206.289 1.987 0 40 BDAB O=c1cc(Cl)nc([C@@H]2CCCO2)[nH]1 217729470 JFUOHUKXOGIQGQ-YFKPBYRVSA-N 200.625 1.275 0 40 BDAB Cc1nc(O)cc([C@]2(C)CCCNC2)n1 72344477 VZQHESAZOLVKKP-LLVKDONJSA-N 207.277 1.132 0 40 BDAB COC(=O)[C@@H]1C[C@H]1C(=O)c1ccc(C)cc1 217817230 CUFDODKBSCBBRH-GHMZBOCLSA-N 218.252 1.987 0 40 BDAB CCOC(=O)c1nnc(-c2ccccc2OC)o1 85652933 IBNOOLJJHLKJNR-UHFFFAOYSA-N 248.238 1.922 0 40 BDAB CCOC(=O)c1cc(Br)cn1C 44676346 LLOYPVFSYNFKTL-UHFFFAOYSA-N 232.077 1.964 0 40 BDAB CN(C(=O)c1nn(C)cc1N)c1ccccc1 87862988 OBEPZLRMYQNYSW-UHFFFAOYSA-N 230.271 1.279 0 40 BDAB Cc1cccc(NC[C@H]2CCCCN2)n1 44493348 JXCPUNPITQXVFL-LLVKDONJSA-N 205.305 1.944 0 40 BDAB CCc1nc(N)ccc1Br 84308448 SYFQQSLPNGTEMV-UHFFFAOYSA-N 201.067 1.989 0 40 BDAB CCOCCCNC[C@H](C)C(=O)OC(C)(C)C 47219091 PIGIANFZCGEGAX-NSHDSACASA-N 245.363 1.980 0 40 BDAB CCCCCS(=O)(=O)c1nnc(C)n1CC 191044801 BYIITPWZFCIFJD-UHFFFAOYSA-N 245.348 1.570 0 40 BDAB CCOC(=O)/C=C/c1cccc(C(=O)O)n1 228942439 LWBBZQAYVRTROS-VOTSOKGWSA-N 221.212 1.356 0 40 BDAB COc1cc(CN)ccc1[C@H]1CCNC(=O)C1 199775569 SWYCEPHDXUVISZ-JTQLQIEISA-N 234.299 1.148 0 40 BDAB C[C@@H](CO)CNC(=O)OCc1ccccc1 84895801 KODDZNUTPRANEE-SNVBAGLBSA-N 223.272 1.541 0 40 BDAB O=C(NCC(F)(F)C(F)F)C1CCC1 195580131 HTXZWBJJPBGLAH-UHFFFAOYSA-N 213.174 1.803 0 40 BDAB C[S@@](=O)c1ncc(C(F)(F)F)cn1 148574173 ZGBRIZRAABMLJL-ZDUSSCGKSA-N 210.180 1.233 0 40 BDAB C[C@@H](C(=O)c1ccccc1F)S(C)(=O)=O 96517991 QKMASTOHGPITQL-ZETCQYMHSA-N 230.260 1.442 0 40 BDAB COc1ccc([C@@H](N)c2n[nH]c(C)n2)cc1 95533642 TZTMQUZNWYDLJD-SNVBAGLBSA-N 218.260 1.170 0 40 BDAB O=Cc1cnc(OCC(F)(F)F)nc1 95757099 UAQONXUVNOEMAC-UHFFFAOYSA-N 206.123 1.230 0 40 BDAB CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1 91301243 YZHZLLZTMYDRLG-VHSXEESVSA-N 228.336 1.994 0 40 BDAB COC(=O)c1ccc2oc(CCO)cc2c1 96179476 UGLHKEYSWUEGGI-UHFFFAOYSA-N 220.224 1.754 0 40 BDAB CC(=O)C[C@@H]1COCCN1C(=O)OC(C)(C)C 95829718 TVTKDVMDKMTAFJ-SNVBAGLBSA-N 243.303 1.601 0 40 BDAB CC(C)(C)OC(=O)COc1cccnc1 91695927 AQORXLUKJFEJJL-UHFFFAOYSA-N 209.245 1.802 0 40 BDAB COC[C@@H](O)CN(C)Cc1ccc(C)c(F)c1 92256835 SQQHJGUZQXEXTL-LBPRGKRZSA-N 241.306 1.573 0 40 BDAB COC[C@H](O)CNc1cccc(F)c1C(C)=O 96410282 FFXVHVAZBXJFTE-SECBINFHSA-N 241.262 1.448 0 40 BDAB CC(C)[C@@H](N)CCN(C)C1CCN(C)CC1 96523799 HOGARXFHDOYYGB-ZDUSSCGKSA-N 227.396 1.386 0 40 BDAB O=C(OCCNc1cccnn1)c1cccs1 96461306 DYBIFAKEBYOMHG-UHFFFAOYSA-N 249.295 1.807 0 40 BDAB OCC[C@H]1CNCc2ccc(Cl)cc21 95884227 QOXXDULXUFIWDV-VIFPVBQESA-N 211.692 1.909 0 40 BDAB N[C@@H]1C(=O)N(C2CC2)[C@@H]1c1ccc(F)cc1 256052233 MMESDOYNVGBLPW-WDEREUQCSA-N 220.247 1.199 0 40 BDAB CCn1ncc(C)c1CNCCCN(C)C 256050674 GCBUEYVYKFOFIG-UHFFFAOYSA-N 224.352 1.253 0 40 BDAB COC1CCN(c2ncc(F)cn2)CC1 446983097 NGWSDSGBTNPVCY-UHFFFAOYSA-N 211.240 1.231 0 40 BDAB Cc1ncc2cc([C@@]3(C)CCCNC3)nc(C)n12 585261106 OJZKNEAISXNYAK-AWEZNQCLSA-N 244.342 1.987 0 40 BDAB COC(=O)[C@@H]1CSC[C@@H](c2ccccc2)N1 68575552 NRZZJPIIRHDHOV-QWRGUYRKSA-N 237.324 1.606 0 40 BDAB C[C@@H]1CN2CCC[C@@H]2CN1Cc1ccoc1 72397538 MRBHYZJKKSJHFW-DGCLKSJQSA-N 220.316 1.948 0 40 BDAB COc1ccc2cnc(C(=O)O)cc2c1 74209029 SFEQSLNFFNHBJP-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB Nc1ccc(C(=O)Nc2ccccn2)nc1 88137446 FGPYFHIJQSHPOU-UHFFFAOYSA-N 214.228 1.311 0 40 BDAB Cc1ccc(N[C@H]2CC(=O)N(C)C2=O)c(C)c1 102615883 OIHOGQQGFXJSKK-NSHDSACASA-N 232.283 1.473 0 40 BDAB CN(C(=O)c1cncc(F)c1)[C@H]1COC[C@H]1F 585297848 LCTKNXPKSJJUFU-ZJUUUORDSA-N 242.225 1.030 0 40 BDAB COc1ccc(NC(=O)c2cccc(N)c2)cn1 19262392 CJVHQDOOYHPDNG-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB Cc1cc(CN2C[C@H]3CCC[C@]3(CO)C2)on1 1888843993 KTAXOSMXAMKFGK-DGCLKSJQSA-N 236.315 1.577 0 40 BDAB O=C(O)[C@H](O)c1ccc(OC(F)(F)F)cc1 16125684 BQQHBKMJYNSJDN-SSDOTTSWSA-N 236.145 1.703 0 40 BDAB O=C1O[C@@H](O)c2ccc(Br)cc21 148755702 FGBSHOWTOFSDAZ-SSDOTTSWSA-N 229.029 1.610 0 40 BDAB in-vitro Cc1cnn(CCN2CC(C(F)(F)F)C2)c1 2298041235 WXIBIXNZYXLJHT-UHFFFAOYSA-N 233.237 1.686 0 40 BDAB CC(C)CNCCC(=O)OC(C)(C)C 5066435 CGPMFXIYPBJPLQ-UHFFFAOYSA-N 201.310 1.964 0 40 BDAB O=C1CC[C@H](OC(=O)c2ccccc2)CCN1 5086338 NKTUAMLDUVGTJQ-NSHDSACASA-N 233.267 1.512 0 40 BDAB CCOC(=O)[C@H]1CCN1C1CCCCC1 5717638 BFVUHFOCHKBINX-LLVKDONJSA-N 211.305 1.957 0 40 BDAB CCn1nccc1-c1nnsc1C(=O)O 12399081 UNJVCKRWKUVKOY-UHFFFAOYSA-N 224.245 1.120 0 40 BDAB C1CCN(C2=NC(=[N+]3CCCC3)CS2)C1 16138012 SCRGZMRAFMXSQL-UHFFFAOYSA-N 224.353 1.390 0 40 BDAB CCS(=O)(=O)N[C@H](C)c1ccccc1OC 20030081 LCCDIGFRGUDGHK-SECBINFHSA-N 243.328 1.696 0 40 BDAB Cc1noc(C)c1CN1CCN(C2CCC2)CC1 172198807 CWQAVKFICONPFL-UHFFFAOYSA-N 249.358 1.962 0 40 BDAB c1cc([C@H]2CCNC2)nc(Nc2nccs2)n1 2037834804 QUYMXVMWWCPNBI-QMMMGPOBSA-N 247.327 1.754 0 40 BDAB C[C@H](Oc1cccc(N(C)C)c1)C(=O)O 11799774 HTFWKEUSMVWFMZ-QMMMGPOBSA-N 209.245 1.605 0 40 BDAB CCC(CC)CN1CCC[C@H](S(C)(=O)=O)C1 330033070 WGLBJFWZIYZRBX-LBPRGKRZSA-N 247.404 1.932 0 40 BDAB O=C(CC1CCOCC1)N[C@@H]1CCCC[C@H]1O 95441374 UOGMUXFUBUJHPK-VXGBXAGGSA-N 241.331 1.223 0 40 BDAB OCC[C@@H](O)c1ccc(Br)cc1 35079870 NLJQVEQPZXOUOM-SECBINFHSA-N 231.089 1.865 0 40 BDAB CCCC(C)(C)Nc1ccc2nnnn2n1 50955133 KGAUDLGSTOZUMM-UHFFFAOYSA-N 220.280 1.510 0 40 BDAB COc1ccc(C(=O)Nc2nncs2)cn1 21215245 OLDKXVUWIBQJHH-UHFFFAOYSA-N 236.256 1.194 0 40 BDAB COCCCNC(=O)CN(C)C1CCCC1 53436560 DDXMTIMOSJJRSD-UHFFFAOYSA-N 228.336 1.014 0 40 BDAB COc1cccc2s/c(=N/C(C)=O)n(C)c12 3893415 VDBWWBDWBZQLDX-VAWYXSNFSA-N 236.296 1.696 0 40 BDAB O=C(O)c1ccc(C(F)(F)C(=O)O)cc1 107269797 MHOJGCBIRXREAY-UHFFFAOYSA-N 216.139 1.561 0 40 BDAB Cc1cnc(OC[C@@]23CCC[C@H]2CNC3)nc1 1888834105 JSNOGOGGYSXNKE-AAEUAGOBSA-N 233.315 1.554 0 40 BDAB O=C(O)[C@H]1CCC(=O)N(c2cccc(F)c2)C1 51603979 QTEXNGJSKPHGAF-QMMMGPOBSA-N 237.230 1.653 0 40 BDAB CCN1C[C@@H](CN(C)C(C)=O)Oc2ccccc21 32781111 IJEKEBKCCDIOJM-GFCCVEGCSA-N 248.326 1.752 0 40 BDAB CSCC(=O)N[C@@H]1CCCc2c1cnn2C 32828212 OFIRLZIWCRVONO-SECBINFHSA-N 239.344 1.277 0 40 BDAB CC(C)OC(=O)c1cccc(C(=O)O)n1 174780 PZOBSGFZRSJVAO-UHFFFAOYSA-N 209.201 1.345 0 40 BDAB CC(C)(SC(=S)N1CCOCC1)C(=O)O 523439 YYSFKDUMKIXAHF-UHFFFAOYSA-N 249.357 1.200 0 40 BDAB CC(C)CCNC(=O)C(=O)NCCC(C)C 3177613 RCDNNRZQNQIGCN-UHFFFAOYSA-N 228.336 1.311 0 40 BDAB CC(C)NC[C@@H](O)COC(=O)c1cccs1 1617767 NSOWWSRAVDMEOZ-SECBINFHSA-N 243.328 1.264 0 40 BDAB O=C1C=CC(=O)N1c1cccc2cccnc12 1679090 AIQCTPYFNCJPPC-UHFFFAOYSA-N 224.219 1.664 0 40 BDAB COCCN(C)C(=O)c1ccc(OC)cc1O 42350659 SSKUFRDPGBCNPU-UHFFFAOYSA-N 239.271 1.119 0 40 BDAB Cc1cnc(NC(=O)CCn2cncn2)s1 24028035 GSQITUWKTXVSNS-UHFFFAOYSA-N 237.288 1.072 0 40 BDAB Cc1nnsc1S(=O)(=O)C1CCCCC1 1385588 HAZGBNKRFSKPHH-UHFFFAOYSA-N 246.357 1.953 0 40 BDAB O=C(O)CC[C@@H](C(=O)O)c1ccccc1 8627951 GOEBEEJCYYXSFT-SECBINFHSA-N 208.213 1.720 0 40 BDAB CONC(=O)c1cnc2onc(C(C)C)c2c1 25826170 RTVJBKFEYFRNIF-UHFFFAOYSA-N 235.243 1.637 0 40 BDAB NC[C@@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21 100387879 UNLBCCJUBAVNHR-CLLJXQQHSA-N 202.301 1.323 0 40 BDAB Cc1cc(=O)n2nc(C3CCCCC3)nc2[nH]1 9137478 PCCYQZHJUQIAAU-UHFFFAOYSA-N 232.287 1.774 0 40 BDAB CCOC(=O)CC(=O)Nc1ccccc1F 9784163 ZELRXSQSERBNAV-UHFFFAOYSA-N 225.219 1.717 0 40 BDAB CCN(CCN)[C@H]1CC[C@H](N(C)C)CC1 100178511 IAQUTXYNYZIKAY-TXEJJXNPSA-N 213.369 1.140 0 40 BDAB COCC(=O)NCc1ccc(Cl)s1 45457149 JONGEXUWOIAXJO-UHFFFAOYSA-N 219.693 1.664 0 40 BDAB Cc1c(CNC(=O)Cc2ccccc2)cnn1C 28574957 AUHQEIMFNMJCAL-UHFFFAOYSA-N 243.310 1.587 0 40 BDAB CNC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1 11151209 UUTWLTSEFNNFQH-LBPRGKRZSA-N 234.299 1.308 0 40 BDAB CCOC(=O)c1nnn(-c2ccc(F)cc2)c1C 36639038 ZNNZVKDKHYALOD-UHFFFAOYSA-N 249.245 1.892 0 40 BDAB Nc1cc(C(=O)O)ccc1N1CCSCC1 37930107 ZOOQJYLCJLIEHP-UHFFFAOYSA-N 238.312 1.520 0 40 BDAB in-vitro CCCCN(C)[C@@H](C(N)=O)c1ccccc1 29118069 PGPBEDCNQQEDML-GFCCVEGCSA-N 220.316 1.945 0 40 BDAB CC(=O)CC(=O)CCCCCCC(=O)O 104189016 NUJXPZCMZLDPOM-UHFFFAOYSA-N 214.261 1.960 0 40 BDAB CN(Cc1ccc(F)cc1Cl)C(N)=O 107076389 CBTXKIDTUWRWKJ-UHFFFAOYSA-N 216.643 1.990 0 40 BDAB COc1ccc(NC(=O)CN)cc1Cl 11956888 AMXCQRMHTMILMW-UHFFFAOYSA-N 214.652 1.246 0 40 BDAB CC(C)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 13010348 SYXRUKFWOYZOOJ-UHFFFAOYSA-N 233.271 1.841 0 40 BDAB O=C(O)COc1ccc2ncccc2c1 26440660 UVBULUOHBHWKFA-UHFFFAOYSA-N 203.197 1.698 0 40 BDAB C[C@@H]1C[C@@H](c2ccccc2)n2nc(N)nc2N1 4124820 NKPJJUGJQHSCAB-SCZZXKLOSA-N 229.287 1.654 0 40 BDAB COCCNC(=S)Nc1ccc(OC)nc1 6333597 IUMDIGWSZWWLMI-UHFFFAOYSA-N 241.316 1.023 0 40 BDAB Cc1nc([C@H]2CCCCN2)cc(N(C)C)n1 19686830 DEDRFYJMHMRKOS-SNVBAGLBSA-N 220.320 1.666 0 40 BDAB Cc1ccc(-c2cc(C)n3nc(N)nc3n2)cc1 6758376 UIVYMVKBSNXSDL-UHFFFAOYSA-N 239.282 1.990 0 40 BDAB O=C(O)C[C@@H](NC(=O)c1ccco1)C1CC1 95424964 XCABZEQJQWELLP-MRVPVSSYSA-N 223.228 1.263 0 40 BDAB FC(F)(F)Oc1ccc(-c2nnn[nH]2)cc1 90557618 LILGZVFYWUBIBK-UHFFFAOYSA-N 230.149 1.765 0 40 BDAB CN[C@@H]1CCCN(c2ccccc2)C1=O 68592533 PVGKKAFLCYRCCI-LLVKDONJSA-N 204.273 1.401 0 40 BDAB in-vitro CCO[C@H](C)C(=O)N[C@@H](C)COCC(C)C 84800549 ZLEIRGFUCLFILU-WDEREUQCSA-N 231.336 1.589 0 40 BDAB O=C(Nc1nncs1)c1ccc(O)cc1 19836577 SJVYEFHMTWKRCL-UHFFFAOYSA-N 221.241 1.496 0 40 BDAB in-vitro CC(C)(C)NC(=O)NC(=S)c1cccnc1 408732214 PLXRCPDBCMBQPV-UHFFFAOYSA-N 237.328 1.855 0 40 BDAB c1cn2cc(C3CCNCC3)nc2s1 82377684 QOROXVGOXGGLAZ-UHFFFAOYSA-N 207.302 1.863 0 40 BDAB CC(C)Cc1noc([C@H]2CC[C@H](CN)O2)n1 87044398 XMDKKIHTNGEEAZ-RKDXNWHRSA-N 225.292 1.447 0 40 BDAB O=C1CC[C@@H](O)N1Cc1ccc(F)cc1 85430346 KVNVETGOOZUERV-SNVBAGLBSA-N 209.220 1.267 0 40 BDAB N[C@H](CN1CCSCC1)c1ccccc1 20257448 NPGXXAJBEZQHPB-GFCCVEGCSA-N 222.357 1.735 0 40 BDAB Cc1n[nH]c([C@@H]2CN([C@H]3C=CCCC3)CCO2)n1 76048852 OLDZWAANBSMWOI-RYUDHWBXSA-N 248.330 1.595 0 40 BDAB CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C 22001636 YBNTXXYWSLOQEX-HYJBBODLSA-N 242.359 1.862 0 40 BDAB CN1CCCN(C[C@@H](N)c2ccccc2)CC1 20260729 HXTIUFSYBPDPFX-CQSZACIVSA-N 233.359 1.324 0 40 BDAB Cc1cccc(-c2cc(=O)n(CC(=O)O)[nH]2)c1 67172455 MVKNSUGVBFVOAS-UHFFFAOYSA-N 232.239 1.236 0 40 BDAB CC(C)(C)OC(=O)NCC12CCC(N)(C1)C2 306145585 JHXVIBOCIYTIMM-UHFFFAOYSA-N 226.320 1.783 0 40 BDAB CC(=O)N1CCO[C@@H](c2cccc(N(C)C)n2)C1 72381530 NHSZDPPUUUWVQV-GFCCVEGCSA-N 249.314 1.067 0 40 BDAB Cc1c[nH]nc1[C@@H]1CN(c2cnccn2)CCO1 72381645 OHCYQHYIDZEJRE-JTQLQIEISA-N 245.286 1.086 0 40 BDAB COC(=O)C1CCC(CNC(C)=O)CC1 39274173 MZSVGGZZJQZBBS-UHFFFAOYSA-N 213.277 1.102 0 40 BDAB CN(C)CCOc1cnc(Br)cn1 35635804 LFQBTTPOSIUZPM-UHFFFAOYSA-N 246.108 1.180 0 40 BDAB O=C(O)[C@H]1C[C@@H]1c1ccc2c(c1)CCO2 37380983 CRXSXVJDTKEBKS-ZJUUUORDSA-N 204.225 1.810 0 40 BDAB CC(C)CNC(=O)C(=O)NC1CCCCCC1 38719139 RTFHPJNPSHMSCX-UHFFFAOYSA-N 240.347 1.598 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(C)o1 217671229 LEWINZHAPWFTQH-VHSXEESVSA-N 223.272 1.406 0 40 BDAB Nc1cc(NC(=O)C2CCOCC2)ccc1F 42768215 FEQKDIWILTUPBY-UHFFFAOYSA-N 238.262 1.773 0 40 BDAB O=C(O)[C@H]1CCN(Cc2ccccc2)C(=O)C1 40546576 LRHNARPVJLANIU-NSHDSACASA-N 233.267 1.510 0 40 BDAB CCOC(=O)C(F)(F)c1cccc(OC)n1 40448013 FHGUGEYURXDXDX-UHFFFAOYSA-N 231.198 1.745 0 40 BDAB O=C(OC[C@@H]1CCCCN1)N1CCCCC1 86229843 NLCZXEHGQNMZJP-NSHDSACASA-N 226.320 1.751 0 40 BDAB COC(=O)[C@@]12CC[C@@](C)([C@@H](N)C1)C2(C)C 85398665 FJOFSQOENBVKBX-KPXOXKRLSA-N 211.305 1.703 0 40 BDAB COCOc1ccc(F)cc1C(=O)O 136290890 OEWWPBUXXGGNMW-UHFFFAOYSA-N 200.165 1.507 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)Nc1ccccn1 89938201 CAHWIJQFHSYQGG-SNVBAGLBSA-N 234.303 1.249 0 40 BDAB Cc1ccc(C(=O)N2CCCCO2)n1C 225499244 GGMATWRBNQDYTP-UHFFFAOYSA-N 208.261 1.501 0 40 BDAB COc1ccsc1C(=O)N1CC[C@@H](CO)C1 88028793 RFARKUUTNZRINJ-MRVPVSSYSA-N 241.312 1.211 0 40 BDAB Nc1c(F)cc(CC(=O)O)c(F)c1F 228907005 MKRIPQBJOBJVLE-UHFFFAOYSA-N 205.135 1.313 0 40 BDAB Cc1cnc(Br)c(C=O)c1 82046647 QLLFQJCGEWXUKX-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB CC[C@@H](C(=O)O)N(C)c1ccccc1OC 224996717 ASDHDBWXUVKHOZ-VIFPVBQESA-N 223.272 1.995 0 40 BDAB C[C@@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H](C)S1 98014002 PDVAZUJZFCYZHO-OPRDCNLKSA-N 229.345 1.375 0 40 BDAB CCc1cc(N2CC[C@@H](N)C2)nc(C2CC2)n1 96516990 ZJNBFODVSDFLOJ-SNVBAGLBSA-N 232.331 1.454 0 40 BDAB CCc1noc(-c2cc([C@H]3CCCNC3)n[nH]2)n1 96516114 LUEYNLPTAFLMIE-QMMMGPOBSA-N 247.302 1.489 0 40 BDAB O=C(O)[C@H]1CCN(c2cc3c(nn2)CCCC3)C1 96516122 ZFGGGBLAWPQICB-JTQLQIEISA-N 247.298 1.266 0 40 BDAB O=C1C[C@@H](c2nc(-c3ccc(F)cc3)no2)CN1 96530777 VRDBCYQACXHIDY-MRVPVSSYSA-N 247.229 1.479 0 40 BDAB COc1ccc2c(c1)CN(C1CCNCC1)C2=O 98214152 CLRNUURJDDBARJ-UHFFFAOYSA-N 246.310 1.403 0 40 BDAB COc1ccc(Br)c(C(N)=O)c1C 91294519 GMFHFYNIFJDZAA-UHFFFAOYSA-N 244.088 1.865 0 40 BDAB c1ccc(CO[C@H]2CSC3(CNC3)C2)nc1 253595569 GGSYQTGPOJYPQH-LLVKDONJSA-N 236.340 1.446 0 40 BDAB c1c[nH]c(-c2nccnc2[C@H]2CCCNC2)n1 257222200 DSIWESBPBSNFKG-VIFPVBQESA-N 229.287 1.334 0 40 BDAB CCc1ccc([C@H]2CNC[C@@H]2CO)cc1 397000902 MWKRFEBDXWBWTE-CHWSQXEVSA-N 205.301 1.544 0 40 BDAB CC[C@@](C)(N)c1nc2c(c(=O)[nH]1)CCCC2 68577574 AFDFNFWYMOYNAG-GFCCVEGCSA-N 221.304 1.233 0 40 BDAB in-vitro CC(C)(C)n1nnnc1-c1ncccc1N 685938137 KNKDAKSZYVQTHF-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB CC(C)CN1CCO[C@H](CNC(=O)C(C)C)C1 54463251 LERVSSGOJVKUHL-GFCCVEGCSA-N 242.363 1.115 0 40 BDAB COC(=O)[C@H](C)N[C@@H]1CSC1(C)C 308326878 GAKCDSXHXQEFCD-NKWVEPMBSA-N 203.307 1.032 0 40 BDAB CCc1cc(C(=O)NCc2cccnc2)ncn1 1888847486 JWYVZLBSPLILRY-UHFFFAOYSA-N 242.282 1.364 0 40 BDAB Cc1nnc2[nH]c(-c3cccc(F)c3)nn12 5748806 UJAODCUOEFVDHG-UHFFFAOYSA-N 217.207 1.567 0 40 BDAB O=C(O)C[C@@H]1CS(=O)(=O)c2ccccc21 35688522 SKXBVWGGQFGPID-SSDOTTSWSA-N 226.253 1.032 0 40 BDAB in-vitro COC(=O)Cc1ccc(CCCN)cc1 59032424 XKTLNGGTCBOBFD-UHFFFAOYSA-N 207.273 1.293 0 40 BDAB O=C(O)c1cn(-c2c(F)cccc2F)nn1 20476434 GPEZSAZWCQQQSR-UHFFFAOYSA-N 225.154 1.244 0 40 BDAB Cn1nnc2cccc(Br)c21 84326067 QGYADPTXUAHPQF-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB Fc1ccc(CNC2CCNCC2)cc1 38040577 JOUDKESCVBJHQO-UHFFFAOYSA-N 208.280 1.667 0 40 BDAB O=C(NCCCc1cnoc1)c1ccoc1 245026731 NIRAPTMTKNHVGC-UHFFFAOYSA-N 220.228 1.630 0 40 BDAB Cc1nc(C)c(C(=O)N[C@H]2CC[C@@H]2O)s1 585297621 HRGIGVIPTBQQGE-YUMQZZPRSA-N 226.301 1.013 0 40 BDAB CC1(C)[C@@H]2CC[C@]13C[S@@](=O)[N@]1O[C@]13C2 1857777865 QNQFARAPCHKANC-NCOAWLCCSA-N 213.302 1.434 0 40 BDAB CN(c1nccs1)[C@@H]1COC[C@@H]1F 585386248 WUXJKULOSNYUDL-NKWVEPMBSA-N 202.254 1.316 0 40 BDAB C[C@@H]1CC=CC[C@@]12C(=O)NC(=S)N=C2O 6030737 NUIUTZSHXPDKMY-ZCFIWIBFSA-N 224.285 1.330 0 40 BDAB Cc1noc(C)c1CC(=O)N1CCO[C@H](C)C1 40477909 XPNHSEOMQUZEGI-MRVPVSSYSA-N 238.287 1.081 0 40 BDAB Cc1nnc(Cn2cnc3sccc3c2=O)o1 31641114 JFUQAIMDBGYEPB-UHFFFAOYSA-N 248.267 1.198 0 40 BDAB COc1ccc(C(=O)N2C=CC=CC(=O)N2)cc1 381736 QKGUREZVYFSKBM-UHFFFAOYSA-N 244.250 1.252 0 40 BDAB COc1ccc2c(c1OC)C(=O)N1CCCO[C@@H]21 519838 YCWGSWVSXGIRLN-ZDUSSCGKSA-N 249.266 1.579 0 40 BDAB biogenic CC(C)=CCCC1=CC[C@H]2C(=O)NNC(=O)[C@@H]2C1 185869 XNYXRJPOWCVJST-VXGBXAGGSA-N 248.326 1.846 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2ccccc2OC)C1 71143962 IZXKEQNDNRFLEH-NSHDSACASA-N 248.326 1.377 0 40 BDAB CC(C)(C)OC(=O)N1CCc2c([nH]oc2=O)C1 1567449 YTKYUXCWMPESPP-UHFFFAOYSA-N 240.259 1.261 0 40 BDAB COc1ccc2c(c1)c(CCN)c(C)n2C 1685320 RXWFPSSQPBGPNU-UHFFFAOYSA-N 218.300 1.997 0 40 BDAB CCC(=O)NCCCOc1ccccc1 1793709 WREYVARIUNIVAS-UHFFFAOYSA-N 207.273 1.982 0 40 BDAB COc1cccc(C(=O)c2ncco2)c1OC 43210568 YLJMNFQAYFZKKS-UHFFFAOYSA-N 233.223 1.923 0 40 BDAB CSc1nc(=O)c(Br)c(C)[nH]1 8619242 NJUVWXITDRZBKE-UHFFFAOYSA-N 235.106 1.563 0 40 BDAB O=S(=O)(c1cccs1)c1cnns1 1388130 USCQSBNAEQDRGR-UHFFFAOYSA-N 232.311 1.432 0 40 BDAB C[C@@H](OC(=O)c1ccsc1)C(=O)NC1CC1 25118520 XSZWCBRXAZYVOD-SSDOTTSWSA-N 239.296 1.572 0 40 BDAB CC[C@H]([C@H](O)c1ccccc1)S(C)(=O)=O 54930660 NBOCZEUAZRIEBF-GHMZBOCLSA-N 228.313 1.543 0 40 BDAB O=C(O)c1ccn(-c2ccc(O)cc2)n1 107306484 BVHJBHNJYWZYPJ-UHFFFAOYSA-N 204.185 1.276 0 40 BDAB COC[C@H](C)NC(=O)c1scnc1C 44939287 HETAXJWMOKCAGJ-LURJTMIESA-N 214.290 1.216 0 40 BDAB CCNC(=O)COc1ncnc2ccccc12 3300848 XNERGZXFCYCXRC-UHFFFAOYSA-N 231.255 1.145 0 40 BDAB Cc1csc(NC(=O)c2cnn(C)c2)n1 27937832 LZGUSXDMDQNLPH-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB Cc1ccc(C)c(NC(=O)Cn2cncn2)c1 48354191 FXYBQAYLCOZTJA-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB O=C(NCCNc1ncccn1)c1ccsc1 36393377 UMLCQHLVIJTJII-UHFFFAOYSA-N 248.311 1.380 0 40 BDAB CC(=O)c1nnc(N2CCCCC2)nc1C 10325852 ZXUXTSZHOZVJOZ-UHFFFAOYSA-N 220.276 1.373 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)NC(C)C)C(=O)O 2413490 FSOVBBLQUJOBFS-SFYZADRCSA-N 216.281 1.193 0 40 BDAB COc1cc(N)c(C(=O)OC(C)C)cc1OC 20155430 VDWMBCXMKAKVIH-UHFFFAOYSA-N 239.271 1.851 0 40 BDAB CN(C)CCOc1cccc(C(=O)O)c1 11863911 PCHGTMIQVOQXAI-UHFFFAOYSA-N 209.245 1.325 0 40 BDAB COc1ccccc1[C@@](C)(C(=O)O)N(C)C 37357843 OMGMQVNXJPEXHS-LBPRGKRZSA-N 223.272 1.557 0 40 BDAB COc1ccc(C(=O)NCc2ccco2)c(O)c1 12998686 UPYKWWAWXKDEQB-UHFFFAOYSA-N 247.250 1.924 0 40 BDAB CC(C)[C@H]1COC(C2=N[C@@H](C(C)C)CO2)=N1 38301359 ZSZOYMBXNYZPFL-NXEZZACHSA-N 224.304 1.893 0 40 BDAB O=C(O)c1csc([C@H]2CCCNC2)n1 83297576 BFHNVVMKXAABKW-LURJTMIESA-N 212.274 1.308 0 40 BDAB C[C@H]1CN(C(=O)c2ccc3c(c2)COC3)CCO1 64386475 RWQIVVZFQRUKCG-JTQLQIEISA-N 247.294 1.578 0 40 BDAB Fc1cccc(CCNCc2ncc[nH]2)c1 49714859 HOHDJGHWSSYFNR-UHFFFAOYSA-N 219.263 1.881 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1cccc(Cl)c1 4241593 BJGWYFRCQPUPCO-VHSXEESVSA-N 225.675 1.728 0 40 BDAB NC(=O)COC(=O)c1cc2ccccc2o1 4332461 FVPMVEFAJYLWNL-UHFFFAOYSA-N 219.196 1.075 0 40 BDAB Cn1cncc1CNc1cccc(NC(N)=O)c1 90166311 VTPXAYRJFGDOCB-UHFFFAOYSA-N 245.286 1.523 0 40 BDAB Cc1nn(C)cc1CNCc1cn(C)nc1C 20349855 MECZJZHSQOOOMO-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB CC(C)(C)OC(=O)N1CCCc2[nH]nc(O)c21 91304652 JHPPMMMQUMWGOD-UHFFFAOYSA-N 239.275 1.803 0 40 BDAB in-vitro O=S1(=O)NCCC[C@@H]1c1ccccc1 91368534 SHQXWTHWFCXYLR-SNVBAGLBSA-N 211.286 1.441 0 40 BDAB C[C@H](O)[C@H]1CCCCN1C(=O)c1ccc[nH]1 82277560 IIUDEPFUIBPOMH-GXSJLCMTSA-N 222.288 1.390 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N(CC(=O)O)C1CCCCC1 97018095 UVMQIMPURICGNG-MWLCHTKSSA-N 239.315 1.888 0 40 BDAB Cc1nc(NC(=O)c2cnn(C(C)C)c2C)n[nH]1 92411551 SIMMODYGDJNILQ-UHFFFAOYSA-N 248.290 1.451 0 40 BDAB COc1cccc(CNCCN(C)C)c1OC 19256801 DRDMCCBSCNOUAW-UHFFFAOYSA-N 238.331 1.355 0 40 BDAB COCc1ncc(Br)c(O)n1 85449713 RQHQVTDNTWVZAO-UHFFFAOYSA-N 219.038 1.091 0 40 BDAB COc1cccc(CN2CC[C@@H](O)C2)c1OC 95982444 BSPYYCOHONEYPL-LLVKDONJSA-N 237.299 1.270 0 40 BDAB C[C@H](N)C(=O)Nc1cc(C(F)(F)F)ccc1O 95967069 UZHKFFZDXDGOSY-YFKPBYRVSA-N 248.204 1.697 0 40 BDAB c1ccc(N[C@H]2CO[C@@]3(CCNC3)C2)cc1 306123342 AKOZROPGJXWSAW-OLZOCXBDSA-N 218.300 1.620 0 40 BDAB COc1ccnc(NC(=O)c2cncc(F)c2)c1 89987324 XLEVNGQETRIDGS-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB COc1ccnc(NC(=O)[C@H]2CCOC2)c1 89987162 GGXISVGVSUYXMQ-QMMMGPOBSA-N 222.244 1.065 0 40 BDAB CNC(=O)[C@@H]1CC(c2cc(F)ccc2F)=NO1 66373880 NWWIDGWGYFGBID-JTQLQIEISA-N 240.209 1.204 0 40 BDAB CCCNc1ncc(CN[C@@H](CC)CO)cn1 62717681 DDHBRUSWVCFMJH-NSHDSACASA-N 238.335 1.159 0 40 BDAB Cc1ccc2c(c1)NC(=S)NCC(=O)O2 4708357 JJIAZOFETYEJPF-UHFFFAOYSA-N 222.269 1.200 0 40 BDAB C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O 16033136 JBNBODZGZWOOOU-ZCFIWIBFSA-N 208.192 1.270 0 40 BDAB COCOc1cc(CO)cc(OCOC)c1 38868041 QZORVGYVDDOQNT-UHFFFAOYSA-N 228.244 1.144 0 40 BDAB C[C@@H]1COCCN1C(=O)c1cccs1 40633987 OTTRHPRWGGDYCG-MRVPVSSYSA-N 211.286 1.609 0 40 BDAB CC(C)C(C)(C)CNC(=O)NCc1cc[nH]n1 189960389 RLETVJZEAQLACT-UHFFFAOYSA-N 238.335 1.891 0 40 BDAB C[C@H]1C[C@](N)(C(=O)O)c2cc(Cl)ccc2O1 79036686 GIBFYNPVWIRWQJ-UPONEAKYSA-N 241.674 1.750 0 40 BDAB Cn1cnnc1[C@H]1CCN(CC2CC2)C1 72361366 DUQQRQIJDDEBFD-JTQLQIEISA-N 206.293 1.014 0 40 BDAB CC(=O)Nc1ccc(C(=O)NC(C)C)s1 32863604 HZVFTYJDPDBZBJ-UHFFFAOYSA-N 226.301 1.845 0 40 BDAB OCc1cc([C@H]2CCCN2CC2CC2)n[nH]1 72350805 IEKHMWOMMROBBU-GFCCVEGCSA-N 221.304 1.449 0 40 BDAB NC[C@H](CO)c1ccc(Br)cc1 71534508 XOLHDBQTWXTIAC-MRVPVSSYSA-N 230.105 1.484 0 40 BDAB Clc1ccc(CN[C@@H]2CCNC2)cn1 72203650 SEGUSOGTXBNIMQ-SECBINFHSA-N 211.696 1.187 0 40 BDAB Nc1n[nH]c2cc(C(F)(F)F)cnc12 71789054 MCJRPAJSNCIHDQ-UHFFFAOYSA-N 202.139 1.559 0 40 BDAB COC(=O)Cn1cc(C=O)c2cccnc21 71283963 BZFMQVUHSWPYKV-UHFFFAOYSA-N 218.212 1.022 0 40 BDAB CC(C)OC(=O)COc1cccc(N)c1 38055279 MOVZCAVDWSQBPA-UHFFFAOYSA-N 209.245 1.599 0 40 BDAB O=C(O)C[C@H]1CCN(Cc2ccncc2)C1 42784375 ZNUSRVOBMHSRNZ-LLVKDONJSA-N 220.272 1.378 0 40 BDAB N[C@@H]1C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1 72228134 ZITVDBMCNCLZAD-QWHCGFSZSA-N 242.278 1.690 0 40 BDAB O=C(O)c1cnc(N2CCCC2)nc1C1CC1 43558528 RAYHDIMSLZWSAZ-UHFFFAOYSA-N 233.271 1.652 0 40 BDAB COCCOCCOCCC1CCNCC1 42771627 ANKCOHZEHZJMHB-UHFFFAOYSA-N 231.336 1.056 0 40 BDAB CCC(=O)Nc1ccc(-n2cncn2)cc1 40493722 IHINQXHGCAZJCV-UHFFFAOYSA-N 216.244 1.616 0 40 BDAB O=C1COc2c(cccc2NC(=O)C2CC2)N1 40630607 QBJLUNBNYROLOY-UHFFFAOYSA-N 232.239 1.366 0 40 BDAB COC(=O)[C@@H]1CCCCC[C@@H]1NC(C)=O 89954615 IOLPOVFHTRCIBS-ZJUUUORDSA-N 213.277 1.244 0 40 BDAB Cn1cccc1CNC(=O)[C@@]1(C)CC1(F)F 335545005 PUDSWOURFRXDCB-SNVBAGLBSA-N 228.242 1.687 0 40 BDAB CC[C@@H](C)n1cnc(S(=O)(=O)N(C)C)c1 98020238 UTMXRGDOXNBZBW-MRVPVSSYSA-N 231.321 1.104 0 40 BDAB CN1CC[C@@H]2[C@@H](C1)c1ccccc1N2C 91302258 GTQVMLYRXPPDSO-WCQYABFASA-N 202.301 1.924 0 40 BDAB c1cc([C@H]2CCCN2Cc2cnccn2)ncn1 257342011 ZMSGLZUGYQWCLI-CYBMUJFWSA-N 241.298 1.604 0 40 BDAB COCCNC(=O)CN(C)CC1CCCCC1 53140308 NMXOHHOSSXUNLC-UHFFFAOYSA-N 242.363 1.261 0 40 BDAB Cc1cncc([C@@H]2CCCN2Cc2c[nH]cn2)n1 257317124 VIMNGQVRZBWSDP-ZDUSSCGKSA-N 243.314 1.845 0 40 BDAB Cn1c(C(=O)O)cc2cc([N+](=O)[O-])cnc21 382686540 FXUDJFUGBASUMN-UHFFFAOYSA-N 221.172 1.180 0 40 BDAB COC(=O)[C@@H](NC(=O)c1ccoc1)C(C)C 35174728 WWYSVAIYIXYUEF-VIFPVBQESA-N 225.244 1.207 0 40 BDAB COc1cccc(-c2nsc(N)n2)c1 36753199 OQPXWQMYTDLODL-UHFFFAOYSA-N 207.258 1.796 0 40 BDAB in-vitro COCC(=O)N[C@H](C)c1cccc(F)c1 40160978 XEPZCNRKVINSDV-MRVPVSSYSA-N 211.236 1.649 0 40 BDAB CC(C)[C@@H](NC(=O)C[C@@H]1CCCCO1)C(=O)O 95030911 QLRJZDYMAMRRQF-GXSJLCMTSA-N 243.303 1.171 0 40 BDAB O=C(C1CC1)N1CCOc2ccccc21 70252757 WBEFFVWMXLKUOY-UHFFFAOYSA-N 203.241 1.822 0 40 BDAB O=C(Cc1ccc(O)cc1)N(CCO)CC1CC1 95975550 PJSWDIDIIWEJJM-UHFFFAOYSA-N 249.310 1.166 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]12CC[C@H](O)C2 606301736 ZQWKNWNFAFHAMT-JOYOIKCWSA-N 227.304 1.911 0 40 BDAB CCC(CC)C(=O)NCCn1ccn2nccc12 206741075 IUAMPKOXHRWXAB-UHFFFAOYSA-N 248.330 1.688 0 40 BDAB CCOC(=O)c1cccc(N2N=C(C)CC2=O)c1 5474446 AQZWDEVQKKEAMR-UHFFFAOYSA-N 246.266 1.976 0 40 BDAB C[C@@H](C[C@]1(C)OCCS1)OC(N)=O 5515625 QPRKNZBGUWWMBD-POYBYMJQSA-N 205.279 1.340 0 40 BDAB O=CNc1ccc(Br)cn1 5590662 BOWBHDDMIOCCJC-UHFFFAOYSA-N 201.023 1.412 0 40 BDAB Cc1cc(=O)[nH]c([C@@H]2CCN(CC3CC3)C2)n1 19118449 KEBPQVDKLPFKKX-LLVKDONJSA-N 233.315 1.278 0 40 BDAB CCOC(=O)CC[C@H]1C=CC=C[C@]1(C)O 204969866 OSPQDWHLRXVUEV-PWSUYJOCSA-N 210.273 1.823 0 40 BDAB Cc1cnc(NC[C@@H]2CCCO2)c(N)c1 36226367 KWVBGUXOSBONQM-VIFPVBQESA-N 207.277 1.563 0 40 BDAB CC[C@H](C)NC(=O)/C=C/c1c(C)nn(C)c1C 23975735 ZNTWLEBDJXNCQB-FLOXNTQESA-N 235.331 1.965 0 40 BDAB CN1CCCC[C@@H]2[C@H]1CCN2C1CCOCC1 2037834480 JFEOUHPBMWLVAT-ZIAGYGMSSA-N 238.375 1.724 0 40 BDAB COc1ccc(-c2cnc3n2CCNCC3)cc1 2056226536 UEGOXXWLHNMACN-UHFFFAOYSA-N 243.310 1.704 0 40 BDAB C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O 102741755 ATVYTAIFDKXCIU-ZCFIWIBFSA-N 231.280 1.374 0 40 BDAB Cc1cnc(NC(=O)C(F)(F)F)s1 39108900 UEBAULPFRPBPLJ-UHFFFAOYSA-N 210.180 1.952 0 40 BDAB Cn1cc(CNC[C@](C)(O)c2ccccc2)cn1 52098140 MPULJIPOUOTBCW-AWEZNQCLSA-N 245.326 1.417 0 40 BDAB CC(=O)c1c(C)nn(C(=O)c2ccco2)c1C 110631 HWZBGMMRLQWQOR-UHFFFAOYSA-N 232.239 1.984 0 40 BDAB COC(=O)c1nc(F)ccc1Br 47202534 DJBLAZOEXVMLNX-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB CNC(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C 619651 NSPDFRLISGBBCU-NEPJUHHUSA-N 209.289 1.518 0 40 BDAB CNC[C@H]1CCN(C(=O)c2ccc(C)cc2C)C1 71144044 AEMRGKCMDGIDSW-CYBMUJFWSA-N 246.354 1.985 0 40 BDAB CNC(=O)c1ccc(OC2CSC2)cc1 871612 LWPOWBBAENRLKM-UHFFFAOYSA-N 223.297 1.540 0 40 BDAB COCC(=O)N(Cc1cccc(O)c1)C1CC1 78824712 TYGRIJMAWOUMGR-UHFFFAOYSA-N 235.283 1.530 0 40 BDAB CCN(CC)CCC[C@H](C)NCCCN 1683332 ZAHSEHDQGJUREZ-LBPRGKRZSA-N 215.385 1.435 0 40 BDAB CC(C)C(=O)OCCOC(=O)C(C)C 1685557 IYBSIHJRXJGTMU-UHFFFAOYSA-N 202.250 1.385 0 40 BDAB Cc1c(-c2ccco2)[n+]([O-])c2c([n+]1[O-])CCC2 2383921 WQKLWHLSUSQKSK-UHFFFAOYSA-N 232.239 1.011 0 40 BDAB Cc1ccc([C@H](C)NC(=O)c2cnccn2)o1 23305562 VUBRYEQYEZCYSD-VIFPVBQESA-N 231.255 1.869 0 40 BDAB Cc1ccc(C(=O)N2CCNC[C@H]2C)c(C)c1 54370394 VHNBPSRDGBXFNC-GFCCVEGCSA-N 232.327 1.737 0 40 BDAB CCOC(=O)[C@@]1(CC)C[C@@H](OCC)OC1=O 4900045 JLKUOALYCCVUMZ-GZMMTYOYSA-N 230.260 1.255 0 40 BDAB COCCNC(=S)N[C@@H](C)c1ccccc1 6331003 INZXYWULMMRFDC-JTQLQIEISA-N 238.356 1.858 0 40 BDAB COC(=O)/C(=C\N(C)C)c1ccccc1 100273598 UTMZHSWEBBBOKY-LUAWRHEFSA-N 205.257 1.762 0 40 BDAB NCCOc1ccc(-c2cccs2)nn1 61957828 FRDXMALUMNNNNX-UHFFFAOYSA-N 221.285 1.543 0 40 BDAB Cc1cccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)c1 37719159 WLFVIHJSSHNUDX-QWRGUYRKSA-N 233.267 1.332 0 40 BDAB Cc1cc(CC(=O)NCc2ccccc2F)no1 62075767 AXWXGYBYZKWIAI-UHFFFAOYSA-N 248.257 1.981 0 40 BDAB O=C1c2sccc2[C@@H]2[C@H]1N2C(=O)C(F)(F)F 1612253 RTACILGCSSMOSM-UZEXKELCSA-N 247.197 1.759 0 40 BDAB COC[C@H]1CNCc2cn(CC3CCCC3)nc21 107492390 SJZVCVDONMXWEM-CYBMUJFWSA-N 249.358 1.907 0 40 BDAB CC[C@@H](O)CN[C@H](CC)[C@@H]1CCCO1 96502732 AIIIIAIJRGKZPA-MXWKQRLJSA-N 201.310 1.305 0 40 BDAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1Nc1ccccc1 100864700 IVHYKVOJOGRKBX-TXEJJXNPSA-N 242.278 1.965 0 40 BDAB COc1cc(NCC(=O)O)cc(OC)c1 57332670 CHCVUHFWBCMTPL-UHFFFAOYSA-N 211.217 1.200 0 40 BDAB CCOCCCNC[C@H](O)c1ccccc1 3305599 DBOVVCRJHWWLMX-ZDUSSCGKSA-N 223.316 1.736 0 40 BDAB CCC(C)(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102223349 PSSYGTQQQRFZJS-NAKRPEOUSA-N 233.311 1.982 0 40 BDAB Cc1ccc(F)cc1-n1nnc(C(=O)O)c1C 36895323 LCTZWZCWEKUEFC-UHFFFAOYSA-N 235.218 1.721 0 40 BDAB Cc1ccc(F)c2c(=O)c(C(=O)O)cn(C)c12 64874865 LCYKXACSVZUAJL-UHFFFAOYSA-N 235.214 1.684 0 40 BDAB Cn1c(SCCOC(C)(C)C)n[nH]c1=O 63510684 FHOCAPZPMARTHE-UHFFFAOYSA-N 231.321 1.016 0 40 BDAB Cn1nnc2c(N3CCCCC3)nccc21 19142944 RASBWXLPJANANW-UHFFFAOYSA-N 217.276 1.354 0 40 BDAB CC(C)OC(=O)c1ccc2c(c1)CC(=O)N2 82724936 VBZMSXPZIQRZMU-UHFFFAOYSA-N 219.240 1.746 0 40 BDAB O=C(O)Cn1cnc2c(oc3ccccc32)c1=O 4206575 CCLZWLMZZHIGPX-UHFFFAOYSA-N 244.206 1.227 0 40 BDAB Cc1occc1C(=O)N[C@@H]1CCc2nccn2C1 65473459 WTWQYLBXNJQJSV-SNVBAGLBSA-N 245.282 1.529 0 40 BDAB Cn1c(CCCC(=O)O)nc2cc(N)ccc21 4903067 OLZMGZSRWXDGRO-UHFFFAOYSA-N 233.271 1.563 0 40 BDAB Cc1ccc(OCc2nnc(N)o2)cc1 26443173 XKKQUSDGCDGPBR-UHFFFAOYSA-N 205.217 1.539 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1cccc(F)c1 20266674 YMAGPPKZZBRKND-QMMMGPOBSA-N 210.252 1.131 0 40 BDAB Cc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1 13000461 DQVHNVILDDSJJD-UHFFFAOYSA-N 232.283 1.825 0 40 BDAB CC[C@H](CSC)N(C)C(=O)COC 91147094 LOUJSUKHRRWPPG-MRVPVSSYSA-N 205.323 1.233 0 40 BDAB CCC(CC)(CO)NCc1noc(C)n1 96424680 LGVRWHUKMPGPNP-UHFFFAOYSA-N 213.281 1.019 0 40 BDAB Cc1ccccc1[C@H]1CCN(CCC(N)=O)C1 69444446 CTXFRDJOVLUZHU-LBPRGKRZSA-N 232.327 1.660 0 40 BDAB CCc1nc2n(n1)C[C@H](NCc1ccco1)CC2 69652184 SVKUJTOHRBNYBK-SNVBAGLBSA-N 246.314 1.538 0 40 BDAB Cc1cccc(N2CCC[C@@](C)(CO)C2)n1 97163391 YZVWLZMYLNGRHS-CYBMUJFWSA-N 220.316 1.989 0 40 BDAB Cc1cc(C)nc(NC(=O)N(C)CCO)c1 97378618 OCTWZCRBXPBCHR-UHFFFAOYSA-N 223.276 1.154 0 40 BDAB C[C@]1(CO)CCCN(CCc2ccncc2)C1 95434307 DZBLJZAMFUFRDY-AWEZNQCLSA-N 234.343 1.719 0 40 BDAB COc1nc(NC(=O)c2c(C)cccc2C)n[nH]1 95995375 SRJUKGXZMASGLJ-UHFFFAOYSA-N 246.270 1.682 0 40 BDAB CN(CC(=O)O)c1nc2ccc(F)cc2s1 74934182 TUBJWAYSNIBJDM-UHFFFAOYSA-N 240.259 1.956 0 40 BDAB CC(C)c1nsc(N[C@@H]2CCN(C)C2=O)n1 89893721 MEPUMPZWRBZFQM-SSDOTTSWSA-N 240.332 1.304 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)cc1N 20157377 KDLGIVXNSOZJPL-UHFFFAOYSA-N 218.253 1.170 0 40 BDAB Cc1snnc1C(=O)N1CCSCC1 72239942 PLULEJKRGMJAHQ-UHFFFAOYSA-N 229.330 1.036 0 40 BDAB COc1cc([C@@H](C)N)ccc1S(C)(=O)=O 39947722 JMWFOLYLQDCOJN-SSDOTTSWSA-N 229.301 1.118 0 40 BDAB CC[C@H]1CN(C(=S)S)[C@@H](CC)CN1 31637074 GAZRRSIMSQJBBA-YUMQZZPRSA-N 218.391 1.664 0 40 BDAB CC(C)N(CCO)[C@H]1CCCC[C@@H]1N(C)C 79406078 FUGWAFHEEDYZQR-STQMWFEESA-N 228.380 1.562 0 40 BDAB CCc1c(C)nc(C)nc1N1CCNCC1 6359039 NTMKOUSWXIAFJH-UHFFFAOYSA-N 220.320 1.065 0 40 BDAB CC(C)COc1ccccc1CNCCN 72226337 OUURGWNLSFZCDG-UHFFFAOYSA-N 222.332 1.770 0 40 BDAB CC(=O)N[C@H](C(=O)N1CCCC[C@@H]1C)C(C)C 33028668 ABKLJTDTLCDEEK-JQWIXIFHSA-N 240.347 1.548 0 40 BDAB C[C@H](O)CNC(=O)c1ccc(F)cc1F 35107512 ACUNLONHQPWFDV-LURJTMIESA-N 215.199 1.075 0 40 BDAB CSc1ccccc1C(=O)n1cnnc1N 38830355 NKFFHPXZTCRYEW-UHFFFAOYSA-N 234.284 1.271 0 40 BDAB COC(=O)c1cnc(NC(C)C)c(C)c1 72221956 CJPJJQPWNSJANI-UHFFFAOYSA-N 208.261 1.997 0 40 BDAB CC[C@@H](C)N(C)CC(=O)Nc1nnc(C)s1 69738256 MVUDOKOCSYXFIE-SSDOTTSWSA-N 242.348 1.515 0 40 BDAB COC(=O)c1ccc2c(c1)c(=O)cc(C)n2C 72219701 HTANMSYFYZWLQB-UHFFFAOYSA-N 231.251 1.634 0 40 BDAB CN(C)C1(CNc2ccccn2)CCOCC1 79305634 GDFYTQITOGFLEZ-UHFFFAOYSA-N 235.331 1.604 0 40 BDAB Cc1ccnc([C@H]2CCN(c3ncccn3)C2)n1 72381828 GYSLUCWHQHEDLH-NSHDSACASA-N 241.298 1.569 0 40 BDAB CCCOCCOCCC1CCNCC1 42772117 OUNMWYYAILBYDU-UHFFFAOYSA-N 215.337 1.819 0 40 BDAB CCOc1cccc2ccc(=O)n(CC(=O)O)c12 41671343 LXYBCGDKGZECRH-UHFFFAOYSA-N 247.250 1.485 0 40 BDAB Clc1nc(Cl)c2cncnc2n1 42684436 ZPGCNVPNNOFFDT-UHFFFAOYSA-N 201.016 1.727 0 40 BDAB N[C@H](CCO)c1ccc(OC(F)(F)F)cc1 44232898 AATVZGIQHXMRID-SECBINFHSA-N 235.205 1.967 0 40 BDAB S=C(NCc1cccnc1)Nc1cccnc1 223938700 FRBRLKNIXBYADT-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB CN(C)C[C@H]1CN(CCCCCF)CCO1 225466253 SUCAPKHJVSLZGO-LBPRGKRZSA-N 232.343 1.389 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1nn(C)cc1N 83744705 OFASWYBZXDTNBJ-MRVPVSSYSA-N 222.292 1.017 0 40 BDAB O=C(O)C1(Cc2ccncc2)CCOCC1 85652882 DMDHJBQCCXONNH-UHFFFAOYSA-N 221.256 1.506 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccccc1N 199539188 BHWHIJMLKQNHPK-NSHDSACASA-N 220.272 1.411 0 40 BDAB CN(CC(=O)O)c1ccc(Br)cc1 49831626 YYDQYACSSBTSSI-UHFFFAOYSA-N 244.088 1.970 0 40 BDAB CN[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1OC 95743334 HOLKRUPPRSGRHS-VHSXEESVSA-N 244.335 1.230 0 40 BDAB O=c1ccc2cnn(-c3c(F)cccc3F)c2[nH]1 95096591 ZIPVTIKEOYYQOA-UHFFFAOYSA-N 247.204 1.992 0 40 BDAB O=C1Nc2ncnc(Cl)c2C1(F)F 238672285 KCJLBTWGPXTUTE-UHFFFAOYSA-N 205.551 1.174 0 40 BDAB C[C@@H]([C@@H](O)c1ccc(F)cc1)S(C)(=O)=O 96519342 DJVAYZJHGWDXRS-OIBJUYFYSA-N 232.276 1.292 0 40 BDAB C[C@@]12CC[C@@H]3C[C@]1(C(=O)O)S(=O)(=O)C[C@]32C 252499801 SESYFICANUIYQG-CZULRBLNSA-N 244.312 1.065 0 40 BDAB O=C(O)Cc1ncnc2cc(Cl)ccc12 258011938 DXYUHILEGAWDRC-UHFFFAOYSA-N 222.631 1.910 0 40 BDAB c1cc(CN2CCOC[C@@H]2c2ccn[nH]2)ccn1 257254272 KCKUTDLDYGOGTO-CYBMUJFWSA-N 244.298 1.378 0 40 BDAB CN(C(=O)O)S(=O)(=O)c1ccc(F)cc1 521825121 CZPIYBJVAAYOFN-UHFFFAOYSA-N 233.220 1.124 0 40 BDAB OC[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@H]12 252532915 FLLKXDODFITCKO-RBXMUDONSA-N 224.222 1.972 0 40 BDAB CC(C)N(C)CCCNC(=O)[C@@H]1C[C@H]1C 41926576 VMFXVGOYNWMJKV-GHMZBOCLSA-N 212.337 1.489 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(S(=O)(=O)O)C(=O)C2 103786863 IXWZXBXSJGVUDC-IMTBSYHQSA-N 218.274 1.022 0 40 BDAB NS(=O)(=O)C[C@@H]1C[C@@H]1Cc1ccccc1 1554693363 AIZIOPPWEPEQEX-QWRGUYRKSA-N 225.313 1.154 0 40 BDAB NCCc1ccc(CN2CCCC2=O)cc1 70821400 JPFSWBXZUUGGFZ-UHFFFAOYSA-N 218.300 1.310 0 40 BDAB Cc1ccccc1-c1nnn(C[C@H]2CCOC2)n1 73528204 VHAMLQRSLBDCTB-LLVKDONJSA-N 244.298 1.685 0 40 BDAB Cc1ccc(C(=O)N2CCNC[C@@H]2C)c(C)c1 54370392 VHNBPSRDGBXFNC-LBPRGKRZSA-N 232.327 1.737 0 40 BDAB O=C(Nc1ncccc1O)C1CCOCC1 58006848 XBAWVMDHYLIARY-UHFFFAOYSA-N 222.244 1.152 0 40 BDAB Cn1cc(CNC[C@H](O)c2ccccc2F)cn1 41159795 PEIOGNGWDMHYAJ-ZDUSSCGKSA-N 249.289 1.382 0 40 BDAB FC(F)(F)CN1CC(Oc2ncccn2)C1 1889059888 WQDBOQLXZRHOFI-UHFFFAOYSA-N 233.193 1.102 0 40 BDAB NC(=O)C1=C(Cl)[C@@H]2C=C(Cl)C=C[C@H]2N=C1 163403 RZDZHWDHTIHAOK-HTRCEHHLSA-N 243.093 1.726 0 40 BDAB CCOC(=O)[C@@]1(F)C[C@@H]2CCCN2C(=O)O1 217455149 NAPPSIHVTUXEGW-OIBJUYFYSA-N 231.223 1.220 0 40 BDAB in-vitro CCOC(=O)[C@@H]1CC2(CCC(=O)CC2)CN1 148061506 UPMOFMUGLJCPMY-JTQLQIEISA-N 225.288 1.041 0 40 BDAB CNC(=O)CN1C(=O)CCCc2ccccc21 20532612 ZVWFDYORADDBMI-UHFFFAOYSA-N 232.283 1.102 0 40 BDAB Cc1nnc(NC(=O)c2cn(C)nc2C)s1 12015713 XZZLSSBPNWZELH-UHFFFAOYSA-N 237.288 1.141 0 40 BDAB Cc1cccc(NC(=O)N[C@H](C)CO)c1 12944821 WDWFZKWUAPWWED-SECBINFHSA-N 208.261 1.497 0 40 BDAB Fc1ccc2[nH]c(Cn3cncn3)nc2c1 13143668 PZFMICVTXGSQCF-UHFFFAOYSA-N 217.207 1.342 0 40 BDAB COc1ccc2c(=O)cc(O)[nH]c2c1OC 14684901 BCTRHMVIMWNWNM-UHFFFAOYSA-N 221.212 1.251 0 40 BDAB Cn1cc(CNc2cnn(CC(F)F)c2)cn1 153211948 QJNFJPQDFMYGTC-UHFFFAOYSA-N 241.245 1.494 0 40 BDAB CC(C)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1 1710261 JLLDUMMFTKVTLS-BQBZGAKWSA-N 203.307 1.537 0 40 BDAB in-vitro CCCCOc1cc(C(N)=O)ccc1OC 2570491 PUTAJFMTWWHQJO-UHFFFAOYSA-N 223.272 1.973 0 40 BDAB O=c1[nH]ccc2[nH]cc(Br)c12 44713100 YJVORRLOJMKVSB-UHFFFAOYSA-N 213.034 1.619 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@H]2O1 1565555196 AFNHVFBFRHRAOX-WRWGMCAJSA-N 239.315 1.049 0 40 BDAB O=C(O)c1ccc(-c2cscn2)nc1 238656544 HSFWKCAGVQFRDW-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB COc1ncccc1NC(=O)[C@@H]1CCCO1 40541609 GFVJPNDHXBFRTJ-VIFPVBQESA-N 222.244 1.208 0 40 BDAB CN(C)c1ncccc1CNC(=O)C1CCC1 32687050 BPOLHLMPXRIZIQ-UHFFFAOYSA-N 233.315 1.564 0 40 BDAB C=CC(=O)Nc1ccccc1CC(=O)O 53200310 VPYLZBYFCOSGRB-UHFFFAOYSA-N 205.213 1.438 0 40 BDAB O=C(Cn1cncn1)Nc1ccc(F)cc1 41779730 MZHQDDCHMRRNQB-UHFFFAOYSA-N 220.207 1.056 0 40 BDAB c1cnc2c(N3CCNCC3)cccc2c1 12357060 DCUZDOXGNVJQQL-UHFFFAOYSA-N 213.284 1.644 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCOC2)cc1C(=O)O 104329137 VLGPGRNDCODODV-VIFPVBQESA-N 249.266 1.668 0 40 BDAB NC(=O)C[C@H]1CCCCN1C(=O)CC1CCC1 79828051 HEKBOZCNIYVHNV-LLVKDONJSA-N 238.331 1.433 0 40 BDAB O=C(Cc1ccccc1F)Nc1ncn[nH]1 23142503 AUIQFDGNSXAYGA-UHFFFAOYSA-N 220.207 1.125 0 40 BDAB CCOc1cc([C@@H](N)CC(=O)O)ccc1O 8022398 PWTJYRPYWJVDNF-QMMMGPOBSA-N 225.244 1.265 0 40 BDAB O=S(=O)(O)c1ccc(Br)nc1 8419557 WKNQGZJGGMKHLO-UHFFFAOYSA-N 238.062 1.091 0 40 BDAB O=C1CCC(=O)C1C(=O)c1ccccc1 100672164 JRIKYQQBGJNJMP-UHFFFAOYSA-N 202.209 1.418 0 40 BDAB CC(C)Cn1c(NN)nc2ccccc21 1447047 XODJYMCYDYSVBT-UHFFFAOYSA-N 204.277 1.978 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)S 104808465 PDSKMLNYBSZYBN-ZTYPAOSTSA-N 200.259 1.190 0 40 BDAB CN1CCN(c2ccc3nccnc3c2)CC1 1406997 NSSDPEMRBJPBTO-UHFFFAOYSA-N 228.299 1.382 0 40 BDAB NCc1nnc2ccc(-c3ccc(F)cc3)nn12 58021798 FKRQSMJKNPRJNC-UHFFFAOYSA-N 243.245 1.389 0 40 BDAB CNC(=O)[C@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 100748308 KSGVQLKDDNFWSH-UWJYBYFXSA-N 211.305 1.310 0 40 BDAB C[C@H](NC(=O)[C@@H]1C[C@@H]1C)c1ccccn1 28781533 DRURUCBMSHYDPG-LPEHRKFASA-N 204.273 1.915 0 40 BDAB C[C@H]1CN(C(=O)c2n[nH]c3ccccc23)CCO1 11502403 DQDJWHUZNGFISK-VIFPVBQESA-N 245.282 1.424 0 40 BDAB O=C(C[C@H]1C=CCC1)NCCCn1cccn1 45905058 UGKUEGQHEHLVDX-LBPRGKRZSA-N 233.315 1.746 0 40 BDAB COc1ccccc1[C@H]1C[C@@]1(CN)CO 62713341 AASXMIXJNPBOHJ-ZYHUDNBSSA-N 207.273 1.120 0 40 BDAB CCC(=O)[C@@H](C)OC(=O)Cc1c(C)noc1C 60887975 LNSWUMJZCVVPTH-SECBINFHSA-N 239.271 1.745 0 40 BDAB O=C(CC1CCCC1)NC1=NCCS1 48430571 QWEKSPIERCQWCH-UHFFFAOYSA-N 212.318 1.786 0 40 BDAB COc1ccc2c(c1)c(=O)ccn2CCC(=O)O 62718805 OAEZUKFVHKCIMC-UHFFFAOYSA-N 247.250 1.485 0 40 BDAB biogenic CN(Cc1cccs1)c1ccc2nnnn2n1 9053369 AKAGSXDFCQGDHP-UHFFFAOYSA-N 246.299 1.217 0 40 BDAB Cc1cc(-c2nc(C)cs2)c(O)nn1 38342095 IYHYVHLPMRUFQP-UHFFFAOYSA-N 207.258 1.923 0 40 BDAB in-vitro C[C@H](O)CNC(=O)c1ccc(-c2cnco2)cc1 97513223 NHVJEEOCGCBWAZ-VIFPVBQESA-N 246.266 1.452 0 40 BDAB CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC1=O 4026029 ZRLVJNQOEORYIS-JXUBOQSCSA-N 226.320 1.062 0 40 BDAB biogenic O=C(O)c1c2c(cc3c1OCC3)OCC2 39778484 XKKYISGJKRYFKK-UHFFFAOYSA-N 206.197 1.255 0 40 BDAB O=C(CC[C@@H]1CCCCO1)NOCC(F)F 95940170 YLWUIDGHMOUYTC-QMMMGPOBSA-N 237.246 1.649 0 40 BDAB CCCOCC(=O)Nc1ccc2[nH]ncc2c1 65545773 ILVYHSYLZHOXEQ-UHFFFAOYSA-N 233.271 1.928 0 40 BDAB CC(C)[C@@H](C)N[C@H](C(N)=O)c1ccc(F)cc1 14221055 WOVSGMPFFGTZLR-SKDRFNHKSA-N 238.306 1.986 0 40 BDAB COC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 14657933 YZPGCFFKQUSJMY-LBPRGKRZSA-N 247.294 1.854 0 40 BDAB CONC(=O)NCc1ccc(SC)cc1 66385183 WOGLFNKFLQAELK-UHFFFAOYSA-N 226.301 1.769 0 40 BDAB CSCC[C@@H](N)C(=O)N1CCC(C)CC1 62725427 RNOLAUHHHOSLGW-SNVBAGLBSA-N 230.377 1.325 0 40 BDAB C[C@@H](Sc1ccccn1)C(=O)NC1CC1 7699604 UEHLVVXZDQOLFD-MRVPVSSYSA-N 222.313 1.841 0 40 BDAB C[C@@H](OCC1CC1)C(=O)/N=c1/sccn1C 68351314 UQINMSBWMJLJHF-MDBUJETNSA-N 240.328 1.329 0 40 BDAB C[C@H](NC[C@]1(O)CCOC1)c1ccccc1F 90849589 LLKLBGRSHBVWNT-GXFFZTMASA-N 239.290 1.628 0 40 BDAB CC(C)(C)OC(=O)NC[C@H](N)C1CC1 70038110 BZVMTGHIUOJVJE-QMMMGPOBSA-N 200.282 1.248 0 40 BDAB in-vitro CC(C)CNS(=O)(=O)N1CCCC[C@@H]1C 69375271 PBFKXHMNTHAKHX-JTQLQIEISA-N 234.365 1.351 0 40 BDAB N[C@@H](CCN1CCOCC1)c1ccccc1 19958076 IVUZMSKFADOAKT-ZDUSSCGKSA-N 220.316 1.409 0 40 BDAB CS(=O)(=O)N[C@@H](Cc1ccccc1)C1CC1 71914951 AUVYEJBIFREIMH-LBPRGKRZSA-N 239.340 1.557 0 40 BDAB CCc1nc(CN2CCS[C@H](CC)C2)no1 76072231 PPJMFFJJEXVKNV-SECBINFHSA-N 241.360 1.959 0 40 BDAB COc1ccccc1/C=C/C(=O)N(C)C 21021669 HFHPMZICBHAADJ-CMDGGOBGSA-N 205.257 1.797 0 40 BDAB CCc1ccc([C@H]2CNC[C@H]2C(=O)O)cc1 68949347 IGZPTBQXMCKODY-VXGBXAGGSA-N 219.284 1.637 0 40 BDAB CC[C@@H](c1ccc(C(=O)O)o1)S(C)(=O)=O 62702069 UHICDGJNWQDTPQ-QMMMGPOBSA-N 232.257 1.474 0 40 BDAB CC[C@@]1(CC(C)C)SC(N)=NC1=O 4582510 NFOPGQVHPIOFBR-VIFPVBQESA-N 200.307 1.769 0 40 BDAB COc1c(C)cc(C(C)=O)cc1C(=O)O 39368456 OTESNYGJNHRVMY-UHFFFAOYSA-N 208.213 1.904 0 40 BDAB Cc1cc2ccccc2n1CC(=O)NCC(=O)O 37433422 FAPPGOHYYOHVOK-UHFFFAOYSA-N 246.266 1.151 0 40 BDAB CCCCNCc1c(O)[nH]c2ncccc2c1=O 33738180 NWPQBTUUIDTLNW-UHFFFAOYSA-N 247.298 1.518 0 40 BDAB CC1(C)CN(C[C@@H](O)c2ccccc2)CCO1 37501725 GNPVCVRONVXHFL-CYBMUJFWSA-N 235.327 1.831 0 40 BDAB CSc1nc(-c2ccncc2)cc(=O)n1C 33359365 SKFFPRVYPQFIAJ-UHFFFAOYSA-N 233.296 1.564 0 40 BDAB CC(C)N(CCO)CC(=O)c1nccs1 79436059 CSXGHGWDBLSHMG-UHFFFAOYSA-N 228.317 1.029 0 40 BDAB CNc1cncc([C@@H]2CCCN(C(C)=O)C2)n1 72187504 VRGIHGGQWCEWQS-SNVBAGLBSA-N 234.303 1.244 0 40 BDAB CC[C@@]1(C)CCCN(CCOCCO)C1 75998415 XIERLRGQUDGKFV-LBPRGKRZSA-N 215.337 1.507 0 40 BDAB Cc1ccc(C2=NO[C@@H](C(=O)O)C2)s1 36906780 AOEZIJNOSBHJEJ-SSDOTTSWSA-N 211.242 1.634 0 40 BDAB C[C@H](N)C(=O)NCc1cccc(Cl)c1Cl 79420890 XJEVIUGWBTYBFH-LURJTMIESA-N 247.125 1.957 0 40 BDAB OCCN1CCN(c2ccccc2Cl)CC1 31938334 LAZLOSHAUSXAMB-UHFFFAOYSA-N 240.734 1.454 0 40 BDAB CC1(C)CN(C(=O)Nc2cccnc2)CCO1 75801901 MNERNOHEHCOXCI-UHFFFAOYSA-N 235.287 1.724 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1c(F)cccc1F 133928922 NHBYSHGZGHULCZ-ZANVPECISA-N 241.281 1.868 0 40 BDAB CCc1ccccc1NC(=O)c1cc(N)n[nH]1 80634632 SFVOTQQXDYFPPR-UHFFFAOYSA-N 230.271 1.807 0 40 BDAB CC[C@@H](Oc1nn(C)c2ccccc12)C(=O)O 225770683 IVDLQLRZJWGFHL-SNVBAGLBSA-N 234.255 1.815 0 40 BDAB Cc1ccc(C[C@@]2(O)CCNC[C@@H]2C)cc1 229560775 NBGOQEMKYYLYEP-JSGCOSHPSA-N 219.328 1.898 0 40 BDAB COC(=O)c1nn(CC2CCC2)cc1N 229718462 PGDWGAVJWBNRPF-UHFFFAOYSA-N 209.249 1.052 0 40 BDAB CCOC(=O)c1ccccc1OC1CNC1 42769674 HZZDHQROOJYGKH-UHFFFAOYSA-N 221.256 1.214 0 40 BDAB O=C(CO)c1ccc(Cl)c([N+](=O)[O-])c1 144887421 DYANBOLARCERAG-UHFFFAOYSA-N 215.592 1.423 0 40 BDAB COC(=O)Cn1cnc(-c2ccc(OC)cc2)n1 85385331 AERPMVATOOZIQG-UHFFFAOYSA-N 247.254 1.127 0 40 BDAB Cc1cc(Cc2ccc(F)cc2)c(=O)[nH]n1 199780023 IFLQYSBDZBAGIP-UHFFFAOYSA-N 218.231 1.808 0 40 BDAB O=C(O)COc1noc2ccc(Cl)cc12 96529666 SYHFCOVPPMUPTH-UHFFFAOYSA-N 227.603 1.945 0 40 BDAB COc1ccc([C@]2(C)CNCCO2)c(OC)c1 96526565 FGERHXQTOKUGIP-ZDUSSCGKSA-N 237.299 1.539 0 40 BDAB Cc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)CN2 96509741 BMQRVUFTLLGIAS-JTQLQIEISA-N 227.267 1.636 0 40 BDAB CC(C)n1ncc2c(O)nc(Cl)nc21 96511388 PEFKACKXDIWDIX-UHFFFAOYSA-N 212.640 1.766 0 40 BDAB Cc1nn(C(C)C)cc1CNCCCCO 256052988 POATXBBHGLTBJK-UHFFFAOYSA-N 225.336 1.635 0 40 BDAB CN1C(=O)CC[C@@H]2N(c3ncccn3)CC[C@@]21C 257298383 RLKNZMKMXSNHLA-GWCFXTLKSA-N 246.314 1.066 0 40 BDAB Cn1nc(NCc2cccs2)cc1C(N)=O 256052317 MVJVNAJPTVZJFP-UHFFFAOYSA-N 236.300 1.193 0 40 BDAB O=C(N[C@]12CCNC[C@@H]1C2)OCc1ccccc1 260295141 YRLZLFCUGUUHEY-JSGCOSHPSA-N 246.310 1.665 0 40 BDAB CCN(C)CCNC(=O)c1sc(C)nc1C 65453622 JHNZNKVEGTYEDA-UHFFFAOYSA-N 241.360 1.441 0 40 BDAB O=c1c2ncccc2cnn1C1CCSCC1 899358488 XNRDWQUENKETOP-UHFFFAOYSA-N 247.323 1.860 0 40 BDAB OCCn1ncc2ccc(Br)cc21 80442768 MCQPFOGIAUHFRL-UHFFFAOYSA-N 241.088 1.791 0 40 BDAB C1=C[C@@H](Nc2ncnc3[nH]ncc23)CCC1 95411603 YZUIVXJUMDUKOT-MRVPVSSYSA-N 215.260 1.874 0 40 BDAB COC(=O)[C@]12[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@H]1[C@H]5C(F)(F)[C@H]42 255003977 HZUCKQVPGJAKGK-MZNOKUJVSA-N 226.222 1.553 0 40 BDAB Cc1[nH]ccc1C(=O)N1CC[C@H](c2ncon2)C1 1558314274 LZARKOCXWQFGQB-VIFPVBQESA-N 246.270 1.336 0 40 BDAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 5457143 POESARFBVDOHKT-BKFJMODKSA-N 224.256 1.764 0 40 BDAB CCOP(=O)(OCC)[C@H]1CCC(=O)O1 5662607 JLKQFPRFKDVHPK-QMMMGPOBSA-N 222.177 1.916 0 40 BDAB CC(C)(C)NCC(=O)Nc1ccccc1C(N)=O 5685914 NIRBSBIPCFQJSG-UHFFFAOYSA-N 249.314 1.112 0 40 BDAB COC(=O)N[C@@H]1CCC(=O)N1Cc1ccccc1 5760273 MXEFWJVCPHTBPF-NSHDSACASA-N 248.282 1.491 0 40 BDAB Cc1nc(N2C[C@@H](C)C[C@@H](C)C2)ncc1C(=O)O 13638911 JWSQZHVQCVZHLI-DTORHVGOSA-N 249.314 1.966 0 40 BDAB CC[C@H](O)Cn1cnc2c(NC(C)C)ncnc21 156836879 UTVINGSPHVCENU-VIFPVBQESA-N 249.318 1.418 0 40 BDAB Cc1ccc2c(c1)[C@H](O)[C@@H]1CN(C)CC[C@@]1(O)O2 1889077196 DSXRTJMFSZHNNW-FPMFFAJLSA-N 249.310 1.061 0 40 BDAB CC(C)CC(=O)c1cc(CCN)ccc1N 1857786924 OQPLYQFXPOJHTL-UHFFFAOYSA-N 220.316 1.999 0 40 BDAB NC(=O)c1ccccc1NC(=O)c1ccccn1 233383 CFWBWWGTYFKZGU-UHFFFAOYSA-N 241.250 1.433 0 40 BDAB CCOC(=O)Cc1ccc(-n2cccn2)cc1 140207127 NZBNLWBOJSOSRD-UHFFFAOYSA-N 230.267 1.978 0 40 BDAB Cc1ccc(CNC(=O)c2ccccn2)o1 4673476 KCJLIMKDBAEBFO-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB CC(C)(CO)Cn1cnc2ccccc2c1=O 32517970 QJDSFIPVZHUUTL-UHFFFAOYSA-N 232.283 1.415 0 40 BDAB CN(C)C(=O)CN1CCC[C@H]1c1ccccc1 54993487 ZYTCHPULVNLSGP-ZDUSSCGKSA-N 232.327 1.912 0 40 BDAB CCc1cnc(N2CC[C@@H](CF)C2)nc1 2086903788 DHROCCZJHWHWBA-JTQLQIEISA-N 209.268 1.835 0 40 BDAB CC(=O)NCCc1c[nH]c2ccc(N)cc12 22048030 SHBKRHCDWOOOIB-UHFFFAOYSA-N 217.272 1.429 0 40 BDAB in-vitro COc1ccc2c(c1)[C@H](C(=O)O)CCN2 71482094 PBYPMVLCXWJEQV-MRVPVSSYSA-N 207.229 1.679 0 40 BDAB O=C(CCC(=O)c1ccccc1)NC1CC1 6279971 WKEPYZSECFRUFE-UHFFFAOYSA-N 217.268 1.928 0 40 BDAB COC(=O)NC[C@H](OC)c1cccc(OC)c1 96389683 GSIVCLOQGZFROX-NSHDSACASA-N 239.271 1.739 0 40 BDAB CC(C)(C)c1nc(CN2CCNCC2)cs1 32627444 VITXSIHDSMSNNO-UHFFFAOYSA-N 239.388 1.846 0 40 BDAB in-vitro Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1 40558889 ABCLDHGRVRRQTH-UHFFFAOYSA-N 222.244 1.787 0 40 BDAB in-vitro COC(=O)/C=C/C(=O)Nc1ccc(F)cc1 386695 LCTMHVICKLWVMK-VOTSOKGWSA-N 223.203 1.493 0 40 BDAB CCN1CCC(NCc2cccnc2)CC1 20140614 MEMKYSORPVEPEL-UHFFFAOYSA-N 219.332 1.656 0 40 BDAB Cc1c(-c2n[nH]c(=O)o2)cnn1-c1ccccc1 40448181 UHLNWAHSCIGMDW-UHFFFAOYSA-N 242.238 1.524 0 40 BDAB CCn1ccnc1CNc1cnn(C)c1 51921485 AXQPYILYIUCNTF-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB COC[C@@H](C)NCCCOC[C@H]1CCCO1 53172630 WUPGOMGSIRFYKF-VXGBXAGGSA-N 231.336 1.197 0 40 BDAB COc1ccc(N2C(=O)C=CC2=O)cc1OC 97975 FOGSUFVHERDFDM-UHFFFAOYSA-N 233.223 1.133 0 40 BDAB CNCCc1ccc(O)c(Br)c1 83071109 AINJSQXLMHMVIX-UHFFFAOYSA-N 230.105 1.917 0 40 BDAB CC(=O)c1nc2ccccc2n1CC(=O)O 3030451 ZBPVKOUMJPIQBD-UHFFFAOYSA-N 218.212 1.324 0 40 BDAB CC[C@@]1(NC(C)=O)C[C@@H]2C[C@@H](NC(C)=O)[C@H]1C2 1256794 OBTSGLGNCFDFPY-UMSGYPCISA-N 238.331 1.206 0 40 BDAB NCc1ccc(-n2cncn2)cc1Cl 61846481 UBQIANVDFCGMNU-UHFFFAOYSA-N 208.652 1.379 0 40 BDAB Cc1ccc[n+]([O-])c1NC(=O)c1ccccc1 1688675 BGUKEQCRTLHIMO-UHFFFAOYSA-N 228.251 1.881 0 40 BDAB CCCCNC(=O)CCC(=O)OCCC 1694339 RYTIDRRPHSXVSA-UHFFFAOYSA-N 215.293 1.636 0 40 BDAB O=C(O)CCC[C@@H]1CC[C@@H]2NC(=O)N[C@@H]2C1 4428714 LRUOIOPHUZRRFN-HRDYMLBCSA-N 226.276 1.091 0 40 BDAB COCCOc1ccccc1N1CCNCC1 43461309 NFRLINULGVNEBU-UHFFFAOYSA-N 236.315 1.121 0 40 BDAB in-vitro Cn1ccnc1SC[C@@H]1CCCNC1 43471618 GWDHIPVROCENHN-SECBINFHSA-N 211.334 1.512 0 40 BDAB C[C@H]1CN(Cc2nnsc2Cl)C[C@H](C)O1 35164717 QPDPVSSHPXSABO-BQBZGAKWSA-N 247.751 1.801 0 40 BDAB CCS(=O)(=O)c1ccc2c(c1)NCCO2 43828128 XKOPINAJTBBCAH-UHFFFAOYSA-N 227.285 1.285 0 40 BDAB COC1=C[C@H](/C=C/CO)CC(OC)=C1O 100497306 DDZHELIRKBFZSX-RTMURIBGSA-N 212.245 1.501 0 40 BDAB CCOc1cc(C(=O)NC)ccc1OC 9974380 WMLFYQISQYKLSI-UHFFFAOYSA-N 209.245 1.454 0 40 BDAB Cn1cc(CNC(=O)Cc2ccc(F)cc2)cn1 28224883 SWQXQAFNOUVZTG-UHFFFAOYSA-N 247.273 1.418 0 40 BDAB CCOCC(=O)Nc1nc(C)cc(C)n1 2191134 GDULOGJVSZURHV-UHFFFAOYSA-N 209.249 1.068 0 40 BDAB Cc1c(Br)cc[n+]([O-])c1C 114867023 ZJYGNCWJHJDITG-UHFFFAOYSA-N 202.051 1.699 0 40 BDAB CCCCC(=O)NCc1cnn(CC)c1 27918924 KUDZDPJFWUYXCR-UHFFFAOYSA-N 209.293 1.709 0 40 BDAB S=C1NCN(CCC2=CCCCC2)CN1 20188549 NFWGLEBFPRDUKI-UHFFFAOYSA-N 225.361 1.572 0 40 BDAB CC(=O)N1CCN(c2ccc(C=O)cc2)CC1 2458002 DYRIBKWUSUQUNN-UHFFFAOYSA-N 232.283 1.168 0 40 BDAB Cc1c(Br)cnc(N)c1O 21981852 IADRQUVGZIXGPY-UHFFFAOYSA-N 203.039 1.440 0 40 BDAB CC(C)n1ncc(Br)c1C(=O)O 11920513 CFSMFJOBNWPKDY-UHFFFAOYSA-N 233.065 1.925 0 40 BDAB CCOc1ccccc1[C@@H]1C[C@]1(CN)CO 62713355 FOHHAUWFXFOJIL-AAEUAGOBSA-N 221.300 1.510 0 40 BDAB CCn1ccc(=O)n(Cc2ccccc2F)c1=O 12980019 BVGFTLXGHVKQJA-UHFFFAOYSA-N 248.257 1.217 0 40 BDAB CCOc1ccccc1C(=O)N1CCO[C@H](C)C1 12927508 VQOQRTQCCPPDRS-LLVKDONJSA-N 249.310 1.946 0 40 BDAB C[C@@H](NCCC(C)(C)C)[C@@H]1CN(C)CCO1 97103980 KXSABBSWPRZXQW-NEPJUHHUSA-N 228.380 1.731 0 40 BDAB COCCN(CC(C)C)c1ncnc2[nH]cnc12 97104601 YKSHHSURUGKTTJ-UHFFFAOYSA-N 249.318 1.462 0 40 BDAB Cc1ccc(-n2cnnc2SCC(=O)O)cc1 9322544 OPABJFZZJANABC-UHFFFAOYSA-N 249.295 1.752 0 40 BDAB CNC(=O)NC(=O)[C@H](C)Nc1cc(C)ccc1C 9379342 MLSQZZZDKJXPBO-JTQLQIEISA-N 249.314 1.559 0 40 BDAB O=C(COC(=O)c1ccoc1)NCc1ccco1 16156953 SWROXSIEPLMIHS-UHFFFAOYSA-N 249.222 1.346 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1CO)C1=CCCC1 95443397 KPDCJACZHZCKHD-NEPJUHHUSA-N 223.316 1.764 0 40 BDAB Cn1c(C(=O)O)cc(N)c1-c1ccccn1 75142077 KDJGQBADAPFGBP-UHFFFAOYSA-N 217.228 1.368 0 40 BDAB CC[C@H](C)[C@H](N)CN(C)CCc1ccccn1 20074332 SDYMBIVUPANRCP-GXTWGEPZSA-N 235.375 1.929 0 40 BDAB Cn1cc([C@H]2COC3(CCNCC3)C2)cn1 306133590 MQHCBVNFCVPRMI-SNVBAGLBSA-N 221.304 1.046 0 40 BDAB CCN(CC)[C@@](C)(CC)[C@@H](CN)CO 72210354 MLFOMDOARNOWFZ-QWRGUYRKSA-N 202.342 1.064 0 40 BDAB C[S@@](=O)c1nc(Cl)cc(NC2CC2)n1 72194590 QYXYIJYFLYDUHG-AWEZNQCLSA-N 231.708 1.442 0 40 BDAB Nc1nc(=S)[nH]cc1-c1nc(C2CC2)no1 70451457 DWOBGXUVHCWEKP-UHFFFAOYSA-N 235.272 1.649 0 40 BDAB Cc1cccc(NC(=O)c2cc(N)nn2C)c1 72338244 XZKHCCSYQOAGBE-UHFFFAOYSA-N 230.271 1.563 0 40 BDAB CCS[C@@H]1CC[C@@H](N(C)CCC(=O)NC)C1 76068628 PEXDFCMYLLTSLE-GHMZBOCLSA-N 244.404 1.729 0 40 BDAB COC(=O)[C@H]1[C@@H]2CC[C@](C)([C@H]1O)C2(C)C 216506450 RTJAYDJSTWFECB-PHGLEFOZSA-N 212.289 1.593 0 40 BDAB CC(C)Cn1cnc2ccc(N)cc2c1=O 35328427 YNZNLTIXBYYURR-UHFFFAOYSA-N 217.272 1.635 0 40 BDAB CN(C(=O)Cn1ccccc1=O)C1CCCCC1 36391976 KSTWLMPAEJGGFH-UHFFFAOYSA-N 248.326 1.639 0 40 BDAB CNc1nc(=O)n(CCc2ccccc2)s1 72226395 LYRRYIBJLZUCCB-UHFFFAOYSA-N 235.312 1.589 0 40 BDAB COC(=O)Cc1cc2ccccc2n1C 34172953 CBCXNCJLSIJWID-UHFFFAOYSA-N 203.241 1.894 0 40 BDAB Nc1cc(C(=O)Nc2cccc(Cl)c2)[nH]n1 70820815 HNOOZNFUPNPZAA-UHFFFAOYSA-N 236.662 1.898 0 40 BDAB COC(=O)Cc1ccc2[nH]c(Cl)nc2c1 217772126 KVMPGMHYWLKQHK-UHFFFAOYSA-N 224.647 1.932 0 40 BDAB CCNC[C@H]1COCCN1Cc1ccccc1 130822792 DHUPRARYKXHPHU-AWEZNQCLSA-N 234.343 1.497 0 40 BDAB CCc1nc(Cl)cc(C(=O)OC)n1 85391122 AFCYHVGRHOSNPE-UHFFFAOYSA-N 200.625 1.479 0 40 BDAB CN(CCO)Cc1cccc(Br)c1 49633816 FTOVUGFWLNAHDH-UHFFFAOYSA-N 244.132 1.873 0 40 BDAB CN[C@H]1CCc2c1cnn2C1CCOCC1 95098090 YZBYINKFFJAPIC-NSHDSACASA-N 221.304 1.441 0 40 BDAB COc1ccc(CN[C@@H]2CCCNC2)cc1 95067833 JQNQYLNDYXRZOM-GFCCVEGCSA-N 220.316 1.537 0 40 BDAB CCc1ccc(NC(=O)N2CC(=O)N(C)C2)cc1 95467007 MRIQWOWSHDRKLT-UHFFFAOYSA-N 247.298 1.512 0 40 BDAB O=C(c1ccccc1)N1CCC2(CCNCC2)C1 142374541 RBEOXZJNMAPXLN-UHFFFAOYSA-N 244.338 1.902 0 40 BDAB COCCNCc1cccc(C)c1OC 95094812 QWRAPTSEZRRMQF-UHFFFAOYSA-N 209.289 1.740 0 40 BDAB CCc1nc([C@@H](N)c2ccc(F)cc2)n[nH]1 95533323 IVLZPRQATWBKRF-JTQLQIEISA-N 220.251 1.554 0 40 BDAB COCc1nnc2n1CCN(Cc1ccoc1)C2 96259010 GQWMHOGMNGZMSP-UHFFFAOYSA-N 248.286 1.033 0 40 BDAB NC[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@H]12 242688408 VPKPDQBQCZBISA-RBXMUDONSA-N 223.238 1.939 0 40 BDAB CCN(CCO)[C@H]1CCCC[C@H]1N(C)C 248057055 OYDNNWKIHWGQAS-NEPJUHHUSA-N 214.353 1.173 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccncc1)C2 247970000 UJUCJXHYFWLHNP-QJPTWQEYSA-N 232.283 1.331 0 40 BDAB CC(C)Cn1cc(CNC[C@H]2CCCO2)cn1 256052128 MACOTNLGSMQPIJ-CYBMUJFWSA-N 237.347 1.808 0 40 BDAB CN1C[C@@H]2CCN(C(=O)c3cccc(F)c3)[C@@H]2C1 585107650 FVJUDDRDRDTKJG-WCQYABFASA-N 248.301 1.602 0 40 BDAB CCn1c(=O)n(CC)c2cc3[nH]cnc3cc21 675031654 XCSBWJGQDLDQQS-UHFFFAOYSA-N 230.271 1.719 0 40 BDAB O=C(O)[C@H]1CCO[C@@H]1c1ccc(F)cc1 70673146 MZJXQEMAVSUSSJ-VHSXEESVSA-N 210.204 1.988 0 40 BDAB O=C(Nc1nnn[nH]1)[C@H]1C[C@H]1c1cccc(F)c1 71796049 FYUNPNXSOPWYEJ-IUCAKERBSA-N 247.233 1.081 0 40 BDAB Cc1ccc(C(=O)N2CCC(CN)CC2)c(C)n1 55331133 IKUBWAFMINZMTK-UHFFFAOYSA-N 247.342 1.509 0 40 BDAB O=C(Nc1ccc(CO)cc1)c1ccccn1 85202685 PTWYCNZHLBDYTC-UHFFFAOYSA-N 228.251 1.826 0 40 BDAB COc1cc(N)c(O)cc1Br 97447173 CYGOVVPRDLQBGW-UHFFFAOYSA-N 218.050 1.746 0 40 BDAB CNC(=O)NC(=O)CN1C[C@H](C)c2ccccc21 71956258 PAZRVSIIPAEYSE-VIFPVBQESA-N 247.298 1.066 0 40 BDAB COC[C@@](C)(CCO)NCc1cccc(F)c1 95408445 DQZZXRGIYLIHQU-CYBMUJFWSA-N 241.306 1.703 0 40 BDAB CC(C)(C)NC(=O)N1CCC[C@@H]1C(C)(C)O 95467199 IBWROEBTVXMLKB-SECBINFHSA-N 228.336 1.730 0 40 BDAB C/C(=C/C(=O)N1CCc2ccccc21)C(=O)O 185661 VBVBSQJDYKXGNH-HJWRWDBZSA-N 231.251 1.607 0 40 BDAB CCn1c(CCN)nc2cc(C(=O)O)ccc21 216881414 XTRJAKWNKABLKS-UHFFFAOYSA-N 233.271 1.256 0 40 BDAB CN(Cc1ccnn1C)[C@@H]1CCSC1 130596554 CTSZRBQXLLKNEL-SNVBAGLBSA-N 211.334 1.357 0 40 BDAB CCn1cc(C(=O)N2CCCCCC2)c(N)n1 1548919395 PXRHOYMKYSAZST-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB Oc1nnc(C2CC2)n1C[C@@H]1CCCO1 585652092 WJUKRLDCBIWLKO-QMMMGPOBSA-N 209.249 1.040 0 40 BDAB CC(C)(C)OC(=O)N1CCC(=O)C[C]1C(=O)O 1560403764 RYYDRNADORWHJQ-UHFFFAOYSA-N 242.251 1.203 0 40 BDAB CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C 5832645 ZFNFXIVKGTXSMW-ZETCQYMHSA-N 217.265 1.463 0 40 BDAB CC[C@@](C)(NCc1ccco1)C(=O)OC 22538617 JNFAJOOIRUNMTQ-LLVKDONJSA-N 211.261 1.711 0 40 BDAB CCCc1nc2[nH]c(C(C)C)cc(=O)n2n1 16970402 IWLQPTOACOLKFH-UHFFFAOYSA-N 220.276 1.494 0 40 BDAB Nc1cccc(-c2nnc3ccccn23)c1 19507850 XXQBBVUMTICHQQ-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1cncc(N)c1 169830000 QJEIZNNRWKLAKQ-SECBINFHSA-N 219.288 1.678 0 40 BDAB c1cc([C@@H]2CCN(Cc3nccs3)C2)[nH]n1 205687973 DVHUBDCVGOMIJT-SECBINFHSA-N 234.328 1.856 0 40 BDAB CSc1cccc(NC(=O)/C=C/C(=O)O)c1 69875 GRTHEGPBJDWTID-AATRIKPKSA-N 237.280 1.988 0 40 BDAB O=C([C@H]1COc2ccccc2C1)N1CCCC1 21094513 OZDDKACEVLYZCB-GFCCVEGCSA-N 231.295 1.860 0 40 BDAB CN1CCC(CC(=O)NC2CCCC2)CC1 74920893 SSBHJBMUQKOXLV-UHFFFAOYSA-N 224.348 1.777 0 40 BDAB CNS(=O)(=O)CCc1ccc2[nH]ccc2c1 16698185 PPXMUBLAPJLGNE-UHFFFAOYSA-N 238.312 1.260 0 40 BDAB CN1CCC(NCc2cccs2)CC1 20138872 ISKKJDIJKWZVRN-UHFFFAOYSA-N 210.346 1.932 0 40 BDAB COc1cc(C)c([S@@](C)=O)cc1OC 791 OZNTVIXYGTUPJY-AWEZNQCLSA-N 214.286 1.750 0 40 BDAB in-man Cc1noc(CN2C[C@H](C)C[C@@H](C)C2)n1 40489567 NUKMPXYUTGEZSZ-RKDXNWHRSA-N 209.293 1.856 0 40 BDAB O=C(O)c1cccc(NC[C@H]2CCCOC2)n1 51067353 REARKUUTQLWSES-SECBINFHSA-N 236.271 1.618 0 40 BDAB CC[C@H](C)NC(=O)Cc1cn2ccccc2n1 41287742 JALHAKYTSRZZLA-JTQLQIEISA-N 231.299 1.792 0 40 BDAB Nc1ccccc1OCC(=O)N1CCCCC1 22211347 RYFDLDFTBLPSMD-UHFFFAOYSA-N 234.299 1.660 0 40 BDAB O=S(=O)(O)CSc1ccccc1 1688762 VVEIIZXLXFAMJR-UHFFFAOYSA-N 204.272 1.624 0 40 BDAB Cc1ccc(CCC(=O)N[C@@H](C)C(N)=O)c(C)c1 54371393 HPNNXEZSOQZVJY-NSHDSACASA-N 248.326 1.226 0 40 BDAB CC(C)CCNC(=O)CCCC(=O)O 4784097 XLHCRGDRDPCYCA-UHFFFAOYSA-N 201.266 1.404 0 40 BDAB Cc1ccccc1CN1CCNCCC1=O 42784342 JCVZYFKTWMFSAI-UHFFFAOYSA-N 218.300 1.317 0 40 BDAB Cc1ccc(NC(=O)Cn2ccccc2=O)nc1 12538410 LCESMSZRNZPAIB-UHFFFAOYSA-N 243.266 1.190 0 40 BDAB Cc1nc2cc(F)c(F)cc2n1CC(=O)O 55306149 OTMOXUQANGOJJM-UHFFFAOYSA-N 226.182 1.708 0 40 BDAB in-vitro N[C@H]1CCN(CCOc2ccc(F)cc2)C1 50242960 KSKCHOMALLABJE-NSHDSACASA-N 224.279 1.238 0 40 BDAB O=c1ncn(Cc2ccccc2)c2snnc12 1417040 MHTZGLPFQKJTTB-UHFFFAOYSA-N 244.279 1.296 0 40 BDAB O=C(CCC(=O)N1CCCC1)N1CCCC1 1446431 PRTKYNRPLQIRDX-UHFFFAOYSA-N 224.304 1.011 0 40 BDAB Cc1ccc2c(cnn2CCC(=O)N(C)C)c1 57279338 CZWRWMHVIIDZHA-UHFFFAOYSA-N 231.299 1.823 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CCN(C2CC2)C1 58215848 MWFLUEUNSCAHBJ-GFCCVEGCSA-N 244.338 1.962 0 40 BDAB COCCNC(=O)Nc1ccc2c(c1)CCO2 58217760 FGTFOVQFTRXUAV-UHFFFAOYSA-N 236.271 1.389 0 40 BDAB CCCCC(=O)Nc1ccc(-n2cncn2)nc1 28088106 HPACKQZAEGMXAQ-UHFFFAOYSA-N 245.286 1.791 0 40 BDAB COC(=O)[C@@H]1COc2cc(OC)ccc2C1 64688759 DZDQMJYLWYDQAN-VIFPVBQESA-N 222.240 1.419 0 40 BDAB Cc1ccc(C[C@@H](C(=O)O)N(C)C)c(C)c1 57514074 REIROJNFANMCDP-LBPRGKRZSA-N 221.300 1.861 0 40 BDAB O=C(O)c1cc2nccc(C(F)(F)F)n2n1 2537079 BGZWQYQWZNUOJO-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB in-vitro COc1ccccc1C(=O)N[C@@H](C)CC(=O)O 36966801 IOWKUGWVPJNEOM-QMMMGPOBSA-N 237.255 1.288 0 40 BDAB Cc1nn(C)c2ncc(NC3CCOCC3)cc12 37084667 HJDFXOKVJAJVGR-UHFFFAOYSA-N 246.314 1.868 0 40 BDAB Clc1cccc(Oc2ccc3nnnn3n2)c1 12895995 ANRYPBVYEVXSAY-UHFFFAOYSA-N 247.645 1.965 0 40 BDAB CCNCc1cn(CC(=O)O)c2ccccc12 62717166 NQHNPBOICHQWLU-UHFFFAOYSA-N 232.283 1.835 0 40 BDAB CNC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 39225892 JVEQMOLBLSUBLV-LURJTMIESA-N 236.296 1.479 0 40 BDAB CCCCS(=O)(=O)NC(C)(C)CC 13939699 FCJMLJXJXMDNRB-UHFFFAOYSA-N 207.339 1.895 0 40 BDAB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1C 65595655 ROCZZLGOFZXGLF-ZETCQYMHSA-N 226.276 1.257 0 40 BDAB OCc1ccc(O)cc1Br 96304685 WSRHRQCZRFLQMS-UHFFFAOYSA-N 203.035 1.647 0 40 BDAB COC(=O)[C@@H]1Cc2cc3c(cc2N1)OC(C)(C)O3 48045956 QAXMDIXXGWWAEO-VIFPVBQESA-N 249.266 1.704 0 40 BDAB COc1ccnc(N[C@H](C)[C@@H](C)n2cccn2)n1 69376083 VMJGZSNLXPQEHI-NXEZZACHSA-N 247.302 1.743 0 40 BDAB COc1ccccc1CC(=O)Nc1nncn1C 97143500 LRWYMYWGZYPKMR-UHFFFAOYSA-N 246.270 1.005 0 40 BDAB CCCCN(C(=O)c1ccc[nH]c1=O)C1CC1 84744358 ATQRKVVTMADMMG-UHFFFAOYSA-N 234.299 1.780 0 40 BDAB Cc1cc(Cc2nc3ccccc3c(=O)[nH]2)no1 73157619 HLRDARIVDUIXQP-UHFFFAOYSA-N 241.250 1.810 0 40 BDAB CC(C)N(C[C@@H](C)O)C(=O)C1CCCC1 95432292 CNQZBCNDYRNTJY-SNVBAGLBSA-N 213.321 1.794 0 40 BDAB CCC(=O)[C@H](C)OC(=O)Cc1c(C)noc1C 95954540 LNSWUMJZCVVPTH-VIFPVBQESA-N 239.271 1.745 0 40 BDAB C[C@@H]1NCCC[C@H]1NC(=O)c1ccccc1 85727080 WMBYWJVOFMWFNQ-CMPLNLGQSA-N 218.300 1.557 0 40 BDAB O[C@H](C[C@H]1COCCN1)c1cccs1 74941927 VVTOKYYKQAEMMG-DTWKUNHWSA-N 213.302 1.160 0 40 BDAB in-vitro CS(=O)(=O)N[C@H]1CCOC2(CCCC2)C1 89486677 FKSXOIFBVQFQLW-VIFPVBQESA-N 233.333 1.027 0 40 BDAB CC1=NN(C(=O)c2ccc(N)cc2)[C@](C)(O)C1 408722636 AEKXEMGEONUAIJ-GFCCVEGCSA-N 233.271 1.199 0 40 BDAB Oc1nncn2c(Br)ccc12 39250247 FUFFCPHASAUZLO-UHFFFAOYSA-N 214.022 1.197 0 40 BDAB COc1ccc([C@@H]2C[C@]2(CN)CO)c(OC)c1 62713442 CBWDXNOKMLDGHE-AAEUAGOBSA-N 237.299 1.129 0 40 BDAB CCOC(=O)/C=C/c1cnc(SC)nc1N 39121390 MTNLADVXCOTFLC-SNAWJCMRSA-N 239.300 1.357 0 40 BDAB COc1ccccc1[C@@H]1CN(C)C[C@@H]1CO 217673467 QUNRHFORAMKQMF-ZYHUDNBSSA-N 221.300 1.333 0 40 BDAB Cc1ccc([C@H]2[C@@H](CO)[C@@H]2S(C)(=O)=O)cc1 218387738 CONVFPDKKWTJBW-WOPDTQHZSA-N 240.324 1.114 0 40 BDAB Cn1cc([C@H](CO)NCc2ccccc2)cn1 38111020 ZFQNBKUMRKZNHA-ZDUSSCGKSA-N 231.299 1.243 0 40 BDAB N[C@@H](Cc1ccc(F)c(F)c1F)C(=O)O 33583758 FGKZSVVTLDUTMM-LURJTMIESA-N 219.162 1.058 0 40 BDAB CCN(C)c1ccc(C(=O)OC)c(C)n1 72224269 NWYHLTJXQWPYOE-UHFFFAOYSA-N 208.261 1.633 0 40 BDAB CCOc1cc(N2CCC[C@H](CN)C2)ncn1 79439865 FSHHFKCRFKWKOY-SNVBAGLBSA-N 236.319 1.050 0 40 BDAB COc1ccc(C)cc1-n1nc(C(=O)O)cc1O 217714428 OQNVZJPUVGVPBZ-UHFFFAOYSA-N 248.238 1.593 0 40 BDAB Nc1nc(Cc2cc(F)cc(F)c2)n[nH]1 40162824 XISVWJFKZYNRDV-UHFFFAOYSA-N 210.187 1.256 0 40 BDAB COc1cccc(CNc2ncccn2)n1 83348542 OJQQEEAEVSADRV-UHFFFAOYSA-N 216.244 1.492 0 40 BDAB O=C(O)[C@@H]1C[C@H](C(F)(F)F)C[C@H](O)C1 225757318 KPAITHZVKSRLMT-NGJCXOISSA-N 212.167 1.411 0 40 BDAB CS(=O)(=O)N[C@@H]1CCc2cc(F)ccc21 49336499 IUNRGFZKOLENCV-SNVBAGLBSA-N 229.276 1.362 0 40 BDAB COc1cc(N)c(F)c(F)c1CC(=O)O 228907834 ZEMZNJQTUMBOAA-UHFFFAOYSA-N 217.171 1.183 0 40 BDAB CC[C@H](Cc1ccccc1)N(C)S(C)(=O)=O 96428435 SZGVQRAIZGCEMW-GFCCVEGCSA-N 241.356 1.899 0 40 BDAB CCS(=O)(=O)c1sc2[nH]nc(N)c2c1C 96532220 KSURAQWWPOBGRG-UHFFFAOYSA-N 245.329 1.309 0 40 BDAB CCc1nccn1Cc1ccc(C(=O)O)o1 95854722 JYNOYIGZKBPSAQ-UHFFFAOYSA-N 220.228 1.785 0 40 BDAB Cc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCC2 96516910 DSWFTYHKSAYEQJ-SNVBAGLBSA-N 232.331 1.201 0 40 BDAB COCC[C@H]1COC2(CCN(C(C)=O)CC2)C1 96072981 QEGXSCCVCBMRKJ-GFCCVEGCSA-N 241.331 1.441 0 40 BDAB CCN(CC)S(=O)(=O)c1ccc(C)nc1 98175401 LEVXBHVLFBDRND-UHFFFAOYSA-N 228.317 1.421 0 40 BDAB COC(=O)c1cn(C2CCCC2)nc1N 95836886 OGRABYZFVCTCIK-UHFFFAOYSA-N 209.249 1.367 0 40 BDAB CCN(CC)CCNCc1ccncc1 97050793 NTKPZWPROLAKJF-UHFFFAOYSA-N 207.321 1.513 0 40 BDAB C[C@@H](CC(=O)c1ccco1)NC(=O)c1ccon1 96469139 UWHCQQCDNNHOAK-QMMMGPOBSA-N 248.238 1.659 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@@H]2C1 95707237 QUMADJAHTIPMBM-DTWKUNHWSA-N 225.288 1.832 0 40 BDAB O=COCC(F)(F)[C@@H](F)C(F)(F)F 98210607 KGIBUVBXNRHUPJ-GSVOUGTGSA-N 210.073 1.695 0 40 BDAB Cn1cc(CNc2cnn(CCF)c2)cn1 256053099 PZVBSZHJYSQVLH-UHFFFAOYSA-N 223.255 1.198 0 40 BDAB N[C@H]1C[C@H](C(F)(F)F)CC2(C1)OCCO2 575424070 VFESXCIJMWIFST-BQBZGAKWSA-N 225.210 1.419 0 40 BDAB C[C@H](NC(=O)[C@@]12CCC[C@@H]1C2)c1ncn(C)n1 935536420 VTAPOHPVHAHVEX-YGOYTEALSA-N 234.303 1.183 0 40 BDAB N[C@@H]1CCN(C(=O)c2ccc3ncccc3c2)C1 61416338 AVOMYOZGTLVSOA-GFCCVEGCSA-N 241.294 1.408 0 40 BDAB O=C1N(CC2CCCC2)CCC12CCNCC2 306134846 NZQAQUIYSIPBSQ-UHFFFAOYSA-N 236.359 1.779 0 40 BDAB c1cnc(N[C@@H]2CCCc3cn[nH]c32)nc1 96476914 SRUPDHWCKUANLS-SECBINFHSA-N 215.260 1.689 0 40 BDAB C[C@@H](NCC(N)=O)[C@H](C)c1ccccc1 97048978 MPAUKSZYXUXQRL-VHSXEESVSA-N 206.289 1.254 0 40 BDAB CCNC(=O)c1cccc2cnccc12 73009627 UTZMUKBCEDMIHW-UHFFFAOYSA-N 200.241 1.985 0 40 BDAB CS[C@@H]1CCN(C(=O)C(C)(C)C)C1 207973726 LMRDDNVTLGZISG-MRVPVSSYSA-N 201.335 1.996 0 40 BDAB CO[C@H](O)[C@@H](C)Sc1nc(C)cc(C)n1 1554503151 KYFRZYGDLVFNFH-BDAKNGLRSA-N 228.317 1.539 0 40 BDAB Cc1nnc(SCc2ccccc2F)n1N 5236571 JOTHKNYWBRKYSU-UHFFFAOYSA-N 238.291 1.732 0 40 BDAB C(=C\C[n+]1ccccc1)\C[n+]1ccccc1 17380370 GWUUPPPSIZYHCM-FPLPWBNLSA-N 212.296 1.518 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=S)NN)[C@@H]1C 3887649 CWRNCGLPEHAFHA-BWZBUEFSSA-N 201.339 1.149 0 40 BDAB in-vitro O=C(O)[C@H]1CN(c2ncccn2)CC12CCC2 575608891 PTQPESQPAXLMQO-SECBINFHSA-N 233.271 1.168 0 40 BDAB COc1ccc(C)cc1N[C@@H](C)C(N)=O 12582309 XQYVNCONUFLHRJ-QMMMGPOBSA-N 208.261 1.289 0 40 BDAB COCCNC(=O)c1cc(Cl)ccc1F 12982169 LXVFXHDOFHWSCA-UHFFFAOYSA-N 231.654 1.855 0 40 BDAB CN1CCC(CC(=O)NC[C@H]2CCCO2)CC1 74920901 UVZFYZPZMHATRO-GFCCVEGCSA-N 240.347 1.014 0 40 BDAB Cc1csc(OC[C@H]2CCCN2C)n1 585651261 BUZGJCXLSWMWSV-SECBINFHSA-N 212.318 1.925 0 40 BDAB CC[C@H]1CCCN(C(=O)C2(C(=O)O)CC2)C1 50291095 CQTLBUUITWOXSW-VIFPVBQESA-N 225.288 1.500 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2N 100413648 HGLKMYOTFGKEDG-HRDYMLBCSA-N 212.293 1.343 0 40 BDAB C[C@H]1CN(C(=O)Nc2nncs2)C[C@@H](C)O1 40525267 BMIKTXGWBRBBGS-KNVOCYPGSA-N 242.304 1.179 0 40 BDAB COc1ccc([C@H](CN)N(C)C)cc1OC 32497098 UEMUYGSFWRCGFY-JTQLQIEISA-N 224.304 1.265 0 40 BDAB in-vitro C[C@H]1CCCN(C(=O)n2cc[n+](C)c2)C1 32628697 JFARCVONEIMYRA-JTQLQIEISA-N 208.285 1.013 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C[C@@H](CO)O1 102220930 VGPHTTKTZQGSHW-YPMHNXCESA-N 221.300 1.268 0 40 BDAB Cn1c(C(=O)O)c(CC(=O)O)c2ccccc21 13230 JOKUEFCTYPOURQ-UHFFFAOYSA-N 233.223 1.504 0 40 BDAB CCOC(=O)C1(C(=O)O)Cc2ccccc2C1 97673642 BINSXNDTYVKFMI-UHFFFAOYSA-N 234.251 1.419 0 40 BDAB C=CC(=O)Nc1ccc(NC(C)=O)cc1 9038910 AMUXEICCQPAHAS-UHFFFAOYSA-N 204.229 1.770 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)Cc1ccccc1)C(=O)O 1653022 ZULOUGGNZOVTOV-ZWNOBZJWSA-N 249.310 1.845 0 40 BDAB COc1ccc([C@@H](O)[C@@H](C)O)cc1OC 34173919 HGABKKBQQGFTLR-HQJQHLMTSA-N 212.245 1.118 0 40 BDAB biogenic CC(=O)[C@H]1C(=O)Nc2ccccc2C1=O 100099690 RAQZAKPMLUMLML-SECBINFHSA-N 203.197 1.027 0 40 BDAB Cc1nsc(N(C)C2CCNCC2)n1 107214527 JIELPFQPRKBYTM-UHFFFAOYSA-N 212.322 1.035 0 40 BDAB Nc1cccc([C@@H]2C[C@@H](C(=O)O)CC2=O)c1 57351128 ZEMMOEMPUPFAGT-SCZZXKLOSA-N 219.240 1.416 0 40 BDAB Cc1cc(C)n2c(=N)c(C(=O)O)cnc2c1 100257224 NNUZWEBDQWFMNK-UHFFFAOYSA-N 217.228 1.129 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(O)C2 102237292 WKBWNRUVSJJEAM-RKDXNWHRSA-N 243.303 1.146 0 40 BDAB COCCNC(=O)N[C@@H](C)c1ccc(F)cc1 27333241 PEXMLHMORZQAEB-VIFPVBQESA-N 240.278 1.832 0 40 BDAB Cc1cc(C(F)F)nn1CCCC(=O)O 20314451 KKDJWVAYUGFPPG-UHFFFAOYSA-N 218.203 1.994 0 40 BDAB CCn1c(C)c(S(N)(=O)=O)c2ccccc21 72266666 AEFSDHSHKRPECQ-UHFFFAOYSA-N 238.312 1.617 0 40 BDAB COCc1cc(=O)[nH]c2cc(N)ccc12 61968102 HWGMYSPOJRAPIX-UHFFFAOYSA-N 204.229 1.257 0 40 BDAB CC(=O)N[C@H](C)Cc1ccc(C=O)cc1 59787063 GXVMVLSWIPHEMH-SECBINFHSA-N 205.257 1.566 0 40 BDAB CCOC(=O)C(=O)NCc1ccc(C)cc1 2774441 AEBUSRYUJBWGGL-UHFFFAOYSA-N 221.256 1.174 0 40 BDAB CCn1cnnc1CNC(=O)c1occc1C 47021395 IFCYEUQTSWEBMQ-UHFFFAOYSA-N 234.259 1.129 0 40 BDAB O[C@H]1CCCN(c2nc3ccccc3o2)C1 13014925 SHGSJIYAWSFJAV-VIFPVBQESA-N 218.256 1.789 0 40 BDAB in-vitro CCOc1ccc(C(N)=O)c2[nH]ccc12 49582195 AIJHPGFJRRPOBD-UHFFFAOYSA-N 204.229 1.666 0 40 BDAB O=C(COc1ccccc1)Nc1nncs1 4167696 VRDAUBXCUVHEFM-UHFFFAOYSA-N 235.268 1.556 0 40 BDAB NNc1ccccc1S(=O)(=O)c1ccccc1 60274645 ROUAUSKOJSRIGG-UHFFFAOYSA-N 248.307 1.805 0 40 BDAB CCc1noc2nc3c(c(C(=O)O)c12)CCC3 62710644 ZPFKDIQHWAIWBB-UHFFFAOYSA-N 232.239 1.972 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2ccccc2C)CN1 19735815 YEISCVVZJDZCHF-QWRGUYRKSA-N 235.283 1.277 0 40 BDAB Cc1cc(S(=O)(=O)O)c(N)cc1C(C)C 4688558 LPBOTIYRTGIPKM-UHFFFAOYSA-N 229.301 1.947 0 40 BDAB C[C@H]1c2cccn2CCN1C(=O)c1cnccn1 29379016 ZAUJNGCAZKEGRI-JTQLQIEISA-N 242.282 1.495 0 40 BDAB CO[C@H](C)C(=O)N[C@H](C)CC(=O)c1ccco1 95413771 FBBNJDWRVSOFRG-RKDXNWHRSA-N 239.271 1.392 0 40 BDAB CCc1ccc([C@@H]2CNC[C@@H]2C(=O)OC)cc1 67173398 JCSGJWKPOAXMPM-STQMWFEESA-N 233.311 1.725 0 40 BDAB C[C@@H]([C@H](O)c1ccccc1)N(C)CCO 519100 DZUDAROQGILUTD-JQWIXIFHSA-N 209.289 1.033 0 40 BDAB biogenic Nc1cc(C(=O)Nc2cccc(F)c2)[nH]n1 70646821 GAIVYQMTHFAAFG-UHFFFAOYSA-N 220.207 1.383 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccc[nH]c1=O 72212300 PBYZFMLNMQTPIZ-JTQLQIEISA-N 206.245 1.058 0 40 BDAB Cc1c(C[C@@H](N)C(=O)O)cccc1C(F)(F)F 38530013 GIWYFTXABAXWTA-SECBINFHSA-N 247.216 1.968 0 40 BDAB CNC(=O)CSc1ccc(OC)c(OC)c1 77732887 GZQRQIZIEFJVON-UHFFFAOYSA-N 241.312 1.542 0 40 BDAB COc1cccc(C2(O)CCN(C)CC2)c1 34111833 LBZLINTVNISAPP-UHFFFAOYSA-N 221.300 1.608 0 40 BDAB COc1cccc(CN(C(=O)[C@H](C)N)C2CC2)c1 79420957 AIUSRKFXHCZJFV-JTQLQIEISA-N 248.326 1.533 0 40 BDAB COC(C)(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 35572390 CMDKCNNNIHQNQU-ZETCQYMHSA-N 247.291 1.389 0 40 BDAB NCCc1ccncc1Br 44397776 NXXHWYYVIGHMRR-UHFFFAOYSA-N 201.067 1.345 0 40 BDAB COCCC(=O)N1CCCC[C@@H]1c1ccncn1 72383335 AKXIUPPWMZOXHN-GFCCVEGCSA-N 249.314 1.567 0 40 BDAB O=C(O)[C@@H]1CC[C@H]2[C@H](C[C@@H]3CCCN32)C1 85398582 LMMIQQXNABPYTE-RCWTZXSCSA-N 209.289 1.724 0 40 BDAB O=C1CS[C@]2(CCc3ccccc3C2)N1 43827627 OMHBHFDVHZBHJP-LBPRGKRZSA-N 219.309 1.735 0 40 BDAB CNC(=O)c1nn(-c2ccccc2)c2c1CCC2 44893237 WXASBKHDBHPUNA-UHFFFAOYSA-N 241.294 1.721 0 40 BDAB CCO[C@H]1C[C@](O)(CNC(=O)C(C)C)C1(C)C 195579289 JJSYXFHIVIBVOU-GWCFXTLKSA-N 243.347 1.325 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2cccc(F)c2)C1 225608997 PMTYDJRHJNLFNW-CMPLNLGQSA-N 209.264 1.463 0 40 BDAB CCS(=O)(=O)[C@@](C)(Cl)[C@H](O)C1CC1 96520515 UAYZXNKSNUILCE-HTQZYQBOSA-N 226.725 1.147 0 40 BDAB CO[C@@H](C)CCOC(=O)c1cn(C)nc1C 96442900 LIRPLHAKROTYNI-QMMMGPOBSA-N 226.276 1.310 0 40 BDAB Cc1noc(C)c1Cc1nc([C@@H]2CCCN2)no1 96511473 ZSDOQNDDSHAPEC-JTQLQIEISA-N 248.286 1.690 0 40 BDAB CCOc1ccc(C)cc1CNC[C@H](C)O 95094927 FFUQZJUVBAQVNJ-NSHDSACASA-N 223.316 1.864 0 40 BDAB FC(F)(F)CN1CCCC[C@H]1c1nc[nH]n1 96500210 GJSDRQBMPUCXHA-ZETCQYMHSA-N 234.225 1.894 0 40 BDAB CCCCN1CCN(CC[C@@H](N)C(C)C)CC1 96523823 BZVAWLABGDCPDD-CQSZACIVSA-N 241.423 1.778 0 40 BDAB O=C(O)c1ccc2c(c1)N[C@H]1CCCCN1C2=O 96516200 GNDNWHXKERXXCK-LLVKDONJSA-N 246.266 1.763 0 40 BDAB C[C@H](CC(=O)c1ccco1)NC(=O)c1ccon1 96469142 UWHCQQCDNNHOAK-MRVPVSSYSA-N 248.238 1.659 0 40 BDAB O=C1C[C@H]2NCC[C@H]2N1c1ccsc1 96246041 RISYASHBQSFZFP-RKDXNWHRSA-N 208.286 1.215 0 40 BDAB CC(C)(C)C(=O)N1C(=N)O[C@@H]2CSC[C@H]21 257252947 JWWJVBHRVHIJSG-RNFRBKRXSA-N 228.317 1.310 0 40 BDAB O=C(c1ccsc1)N1CC[C@@H](n2nccn2)C1 253472424 MDRXQHAEXAQZKV-SNVBAGLBSA-N 248.311 1.427 0 40 BDAB CCc1ncnc(N2C[C@H]3C[C@H]2CO3)c1F 374607987 BZMOKXKPGZHYKF-JGVFFNPUSA-N 223.251 1.156 0 40 BDAB CCN1CCC2(C1)CN(C(=O)C1CC(F)C1)C2 585099680 WYTZAOCLMPYTEK-UHFFFAOYSA-N 240.322 1.289 0 40 BDAB CC(C)(O)Cn1c(N)nc2cccc(F)c21 675081987 PVIZYYNBLQRCGS-UHFFFAOYSA-N 223.251 1.529 0 40 BDAB COC[C@H](NC(=O)N[C@H]1C[C@@H]1C)c1ccco1 84688878 QSRMQHCNERCQAP-GUBZILKMSA-N 238.287 1.675 0 40 BDAB C[C@H](N)c1noc(Cc2ccccc2)n1 41052171 CHEZCXNPSVEFKN-QMMMGPOBSA-N 203.245 1.680 0 40 BDAB in-vitro Nc1ccc(Br)c2c1CNC2=O 89211338 IDJQCUGKOXYOGD-UHFFFAOYSA-N 227.061 1.275 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2C[C@H]2CC[C@@H]1C(=O)O 169511563 OUIBHCFUGWXKHT-HLTSFMKQSA-N 241.287 1.859 0 40 BDAB O=C(OCc1ccccc1)N1CC[C@@]2(O)C[C@H]2C1 98105017 XIEWEXJALWYBQM-GXTWGEPZSA-N 247.294 1.780 0 40 BDAB CC(C)Cn1c(O)nnc1-c1ccccn1 336442555 GBANPYNOTUNDDD-UHFFFAOYSA-N 218.260 1.702 0 40 BDAB O=C(O)/C=C/C(=O)NCc1cccc(Cl)c1 101182 HWWOYPJBOMNQIU-SNAWJCMRSA-N 239.658 1.597 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C](C(=O)O)C1 1560405370 PKZJOGIKIHUULY-QMMMGPOBSA-N 228.268 1.723 0 40 BDAB COC(=O)c1c(N)ccc(Br)c1F 307296826 PAMIUSPSZUDRMT-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB C[C@H]1CN(C(=O)NC(C)(C)C)C[C@@H](C)O1 123308943 KNXYOFKTUVRVFE-DTORHVGOSA-N 214.309 1.604 0 40 BDAB O=C(O)Cc1csc(C2CCOCC2)n1 52175869 XXNRLAZXXFGQAO-UHFFFAOYSA-N 227.285 1.664 0 40 BDAB CCCCOC(=O)[C@H](C)OC(=O)NCC 5783850 XIXFLVNRBCNNGR-QMMMGPOBSA-N 217.265 1.464 0 40 BDAB O=C(CNC1CC1)Nc1ccc(F)cc1 19281525 UNAZHZFHESEBPT-UHFFFAOYSA-N 208.236 1.516 0 40 BDAB CCCNC(=O)COc1ccc(C(C)=O)cc1 19518052 ZJOPQPYZQDBOLU-UHFFFAOYSA-N 235.283 1.794 0 40 BDAB Cc1nn(C)c(OCC(F)(F)F)c1C=O 20444846 IDUSRUSDBWEITC-UHFFFAOYSA-N 222.166 1.482 0 40 BDAB in-vitro O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3 34773531 JYIJIIVLEOETIQ-IGQOVBAYSA-N 248.370 1.872 0 40 BDAB biogenic Cc1ccc(NC(=O)N2CCN(C)CC2)cc1 236002 QWRGZWNOHJBHIW-UHFFFAOYSA-N 233.315 1.774 0 40 BDAB COCCCNC(=O)/C=C/c1ccc(C)o1 6278755 GWEPDOGURQZUCB-VOTSOKGWSA-N 223.272 1.754 0 40 BDAB O=C(Nc1nnn[nH]1)Nc1ccccc1Cl 28225783 AXSHOXYUSICYBG-UHFFFAOYSA-N 238.638 1.497 0 40 BDAB CC(C)(C)CC(=O)NCc1ncccc1O 331014250 KXYZITVKXQCKQC-UHFFFAOYSA-N 222.288 1.840 0 40 BDAB CCOC(=O)C(=O)c1ccccc1C(=O)OC 575362540 WMHURFHLTLFZSN-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB Cc1nnc(OC[C@H]2CCCN(C)C2)s1 585652702 SRSWZAPOXGYGKT-VIFPVBQESA-N 227.333 1.567 0 40 BDAB Oc1ccccc1C1=NO[C@@](O)(C(F)(F)F)C1 61008 ARIYIZUTUBXKHZ-SECBINFHSA-N 247.172 1.768 0 40 BDAB COC(=O)CN(Cc1ccc(F)cc1)C1CC1 40474002 RWDNSPDSZOBZJV-UHFFFAOYSA-N 237.274 1.963 0 40 BDAB CN1CCC[C@H](N(C)C(=O)c2ccc(N)cc2)C1 53205112 GVMZVRSTIMEYRO-ZDUSSCGKSA-N 247.342 1.435 0 40 BDAB in-vitro CCNCC1CCN(c2ccccn2)CC1 53664421 NPTBGAZVZJVVDZ-UHFFFAOYSA-N 219.332 1.908 0 40 BDAB in-vitro COC1CCN([C@H](C)C(=O)N2CCCC2)CC1 53907201 AZCPDSGHDNKUGZ-LLVKDONJSA-N 240.347 1.108 0 40 BDAB CC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1 47240289 LDONAKYWXMBVBA-MNOVXSKESA-N 248.238 1.493 0 40 BDAB CC1(C)C(CNC(=O)c2cn[nH]c2)C1(C)C 86241335 HJNORWXMSLEHKC-UHFFFAOYSA-N 221.304 1.822 0 40 BDAB O=C(O)c1ncccc1OCC(F)F 42394428 NFSQUJUXRVJKAL-UHFFFAOYSA-N 203.144 1.424 0 40 BDAB in-vitro OC1(O)CCCCN1Cc1ccccc1 1581800 BNDVGRBCEJVYRJ-UHFFFAOYSA-N 207.273 1.311 0 40 BDAB Oc1c[n+](-c2cc(Cl)ccc2Cl)no1 1614599 HPTSJDJKWISNLR-UHFFFAOYSA-O 232.046 1.964 0 40 BDAB C[C@@]1(O)C[C@@]2(C)N(O)[C@H]3CCCC[C@H]3N2O1 2296816 BNONAEFSRJRCND-VLEAKVRGSA-N 228.292 1.064 0 40 BDAB CCCCOC(=O)N1CCC(C)(N)CC1 2529804 JETDPXXDGSMHKW-UHFFFAOYSA-N 214.309 1.736 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)[C@@H]1CC=CCC1 42511143 AIFJCDBERUDFPV-VXGBXAGGSA-N 233.315 1.744 0 40 BDAB CCOc1nc(NC(C)C)nc(NC(C)C)n1 3663698 YBVOZTSHJFHJKE-UHFFFAOYSA-N 239.323 1.911 0 40 BDAB O=C(O)[C@H]1CCN1Cc1ccc(F)cc1 6472188 WVWZEJAFXOLNKQ-SNVBAGLBSA-N 209.220 1.485 0 40 BDAB CC[C@@H](CO)Nc1ncnc2ccccc12 1292909 HOZQBVXDOFAWDW-VIFPVBQESA-N 217.272 1.813 0 40 BDAB CCOCC(=O)N1CCC[C@H](CCC(=O)O)C1 43583837 NQNDZGURJAPPFK-SNVBAGLBSA-N 243.303 1.126 0 40 BDAB CCn1c(=O)[nH]c2ccc(C(=O)O)cc21 107147214 SRKAYPNQWBNHTG-UHFFFAOYSA-N 206.201 1.048 0 40 BDAB COc1cc2c(cc1OC)C[C@H](CN)CC2 57952011 XXQCPGBIJXEIBW-SECBINFHSA-N 221.300 1.767 0 40 BDAB C[C@H](C(=O)NCc1ccc(F)cc1)n1cncn1 27580005 VSLQKJAERNHGMQ-SECBINFHSA-N 248.261 1.295 0 40 BDAB COC(=O)C12CC3C[C@H](C1)C(=O)[C@H](C3)C2 100078539 DUPFRYAOGHZOCO-HLXSOGAOSA-N 208.257 1.555 0 40 BDAB COc1ccccc1C(=O)N1CCNC[C@@H]1C 54370275 YTSWVXNGUXDISA-JTQLQIEISA-N 234.299 1.129 0 40 BDAB C[C@@H]1CCCN(C(=O)CCN2CCOC2=O)C1 55107848 AIDFRXUZGGHEOU-SNVBAGLBSA-N 240.303 1.087 0 40 BDAB CC(C)(C)[C@H]1C[N+]2=C(N1)N[C@@H](C(C)(C)C)C2 100070376 NHPAGFYCHIPMCC-NXEZZACHSA-O 224.372 1.391 0 40 BDAB CN(CCN)[C@@H]1CCN(Cc2ccccc2)C1 54417029 WWURKPADSHUWHP-CQSZACIVSA-N 233.359 1.151 0 40 BDAB CC1(C)COC[C@H](Cc2ccccc2)N1 11950170 IWOIUZXLUMQKPW-LBPRGKRZSA-N 205.301 1.996 0 40 BDAB Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c(O)c1 12914136 VZDMHRBKEKXCBE-GHMZBOCLSA-N 249.310 1.950 0 40 BDAB Cc1cc(C(=O)N[C@@H]2CCN3CCCC[C@H]23)no1 46997543 BZOXAWJIVNFDHA-ZYHUDNBSSA-N 249.314 1.340 0 40 BDAB CC[C@H](C)NC(=O)c1cnc(SC)nc1 408532613 OHMLTIWGDWKHQS-ZETCQYMHSA-N 225.317 1.727 0 40 BDAB COc1cccc(CN(C)CC(=O)O)c1 13495659 NZMYITHOCWGRMZ-UHFFFAOYSA-N 209.245 1.212 0 40 BDAB O=C(O)CCNc1ccc2c(c1)OCCO2 4093170 VOWKZYWNFALNAK-UHFFFAOYSA-N 223.228 1.344 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@@H]1C2 20286000 GMFUILAFZFPFJH-SFYZADRCSA-N 211.261 1.585 0 40 BDAB Cc1cnc(C(=O)Nc2nc(C)cs2)cn1 6377082 DSLPMCPZGMSKCR-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB COc1ccc(C)cc1-n1nnnc1S 6404479 RIPLVSZIYHAJGD-UHFFFAOYSA-N 222.273 1.268 0 40 BDAB in-vitro CN(Cc1ccco1)C(=O)CCn1cccn1 65624727 WUHZECQOJODKHV-UHFFFAOYSA-N 233.271 1.525 0 40 BDAB Cc1cc(C)c([C@H]2NC(=O)NC2=O)c(C)c1 5724753 ZVIZOUKNMRFWJP-SNVBAGLBSA-N 218.256 1.492 0 40 BDAB in-vitro Cn1cc(-c2n[nH]cc2CNC2CC2)cn1 86442960 NZRBEXPHRZHKHU-UHFFFAOYSA-N 217.276 1.062 0 40 BDAB O=C1CSC(CC(=O)Nc2ccccc2)=N1 18052680 ABLVKKCGHYDXCK-UHFFFAOYSA-N 234.280 1.687 0 40 BDAB Cc1cc(Cn2ccnc2-c2cnccn2)no1 69843007 IVGACONUSPDCTJ-UHFFFAOYSA-N 241.254 1.685 0 40 BDAB Cc1csc(N2CCN(C)C[C@@H]2C)n1 69874874 PZQGAULJPYBCJX-VIFPVBQESA-N 211.334 1.592 0 40 BDAB Cc1nc(-c2ncc[nH]2)sc1C(=O)O 74156981 XBVMHGVBNSQROH-UHFFFAOYSA-N 209.230 1.540 0 40 BDAB C[C@@H](O)c1cccc(NC(=O)[C@H]2CCCO2)c1 8723307 YREGUOIXHMAUQI-BXKDBHETSA-N 235.283 1.857 0 40 BDAB CC(C)C[C@H](N)CN1CCSCC1 20257461 NFNHGCWRVWTARG-JTQLQIEISA-N 202.367 1.409 0 40 BDAB NCc1cccc(NS(=O)(=O)C2CC2)c1 70906688 DYEYIZBAYIINMI-UHFFFAOYSA-N 226.301 1.049 0 40 BDAB c1cc(-c2noc(CSc3cn[nH]n3)n2)co1 89885152 COIHUHZVGAAZLN-UHFFFAOYSA-N 249.255 1.740 0 40 BDAB CCCCNC(=O)N1CCC(CN(C)C)CC1 95949742 IOWLUPHBCPCGKV-UHFFFAOYSA-N 241.379 1.770 0 40 BDAB CC[C@@H](C(=O)O)N(C)Cc1nccs1 87393131 HVKKVWFGTFAJGN-ZETCQYMHSA-N 214.290 1.438 0 40 BDAB COC(=O)c1cncc(NCc2cncnc2)c1 97085397 NAMWPANHIPBGEF-UHFFFAOYSA-N 244.254 1.270 0 40 BDAB Cc1cc(NCCc2ccc[nH]2)ncn1 95994791 NIDLMZIXJVAMRH-UHFFFAOYSA-N 202.261 1.768 0 40 BDAB CN[C@](C)(C(=O)O)c1c(F)cccc1F 37180609 UVIKBQXCFHBYBU-JTQLQIEISA-N 215.199 1.484 0 40 BDAB CN[C@@H](C(=O)O)c1ccc(OC)c(OC)c1 37181009 HFWZPAXNYALKKO-SNVBAGLBSA-N 225.244 1.049 0 40 BDAB CCCCN(C)C(=O)CC(=O)N(C)CCCC 39642014 MJMAULNTGHSPAS-UHFFFAOYSA-N 242.363 1.894 0 40 BDAB Nc1cccc(C[C@H]2CNC(=O)OC2)c1 218684633 CWSUHYATWUIXBW-VIFPVBQESA-N 206.245 1.167 0 40 BDAB COC(=O)Cc1c(C(=O)OC)[nH]c2ccccc12 32918557 DTWHLOFDTYAJEL-UHFFFAOYSA-N 247.250 1.670 0 40 BDAB COc1ccccc1[C@H]1CN(C)C[C@@H]1CO 217673545 QUNRHFORAMKQMF-PWSUYJOCSA-N 221.300 1.333 0 40 BDAB COC[C@H]1C[C@]1(C(=O)O)c1ccccc1 72233318 AKJQYQQOUSQYDX-PWSUYJOCSA-N 206.241 1.675 0 40 BDAB Cc1nc(Br)ccc1CCO 72224011 GAUVJGFOTIUHMF-UHFFFAOYSA-N 216.078 1.687 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C1(OCCO1)C2=O 32136503 NMUBVNAWYDPBHU-LDYMZIIASA-N 210.273 1.755 0 40 BDAB CC[C@](C)([C@@H](CN)CO)N1CCCCC1 72210359 ILZQINXJZRKOEF-NWDGAFQWSA-N 214.353 1.208 0 40 BDAB Cc1c[nH]nc1[C@H]1CN(c2cnccn2)CCO1 72381646 OHCYQHYIDZEJRE-SNVBAGLBSA-N 245.286 1.086 0 40 BDAB CN(c1cc(NC2CC2)ncn1)[C@@H]1CCCNC1 79439543 CHCAJYBKVMGBSL-LLVKDONJSA-N 247.346 1.239 0 40 BDAB Cc1cccc(N2C[C@@H](CO)CC2=O)c1 11893449 QOXQOLVVUZEELY-JTQLQIEISA-N 205.257 1.340 0 40 BDAB O=C(O[C@@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@@H]1C2 71789819 RVVWLPDCSZPLER-LNFKQOIKSA-N 208.257 1.878 0 40 BDAB CCCc1c(C(=O)O)cc(C(C)=O)n1C 78404577 ZJKGUXFTJYZTAL-UHFFFAOYSA-N 209.245 1.878 0 40 BDAB O=C1C[C@@H](CO)CN1CCc1cccs1 11893296 PZTSVGSLZJWJNJ-SECBINFHSA-N 225.313 1.131 0 40 BDAB CN(C)c1nc(C(F)(F)F)c(CN)s1 216615962 BVGCLWOSMVTYQD-UHFFFAOYSA-N 225.239 1.687 0 40 BDAB COC(=O)c1ccc2c(c1)[C@H](N)CCO2 16082991 IOBRXIWDOUNCAF-SECBINFHSA-N 207.229 1.256 0 40 BDAB CC(=O)N1CCC[C@@H]1c1c[nH]c(=O)c(C)c1 72217952 AZTUGZPRVKPJFX-LLVKDONJSA-N 220.272 1.367 0 40 BDAB N[C@@H]1CCCN(c2ncnc3ccccc23)C1 41030326 GTWKDONDLFHLMN-SNVBAGLBSA-N 228.299 1.557 0 40 BDAB Cc1noc(C(C)C)c1C(=O)Nc1nc[nH]n1 63244245 FZCXZVWPLZNCJD-UHFFFAOYSA-N 235.247 1.477 0 40 BDAB CCc1ccc(O)c(N2C[C@@H](C(=O)O)CC2=O)c1 45953718 OJBGERKIUZLGLS-VIFPVBQESA-N 249.266 1.392 0 40 BDAB CCNc1cnc(Br)cn1 83891648 BTOIVOKUYWVHBG-UHFFFAOYSA-N 202.055 1.671 0 40 BDAB COC(=O)C1(Oc2ccccc2F)CC1 85392360 PCROPXKRYIFJAA-UHFFFAOYSA-N 210.204 1.910 0 40 BDAB COc1ccc(OCc2ncc(C=O)cn2)cc1 49468288 MMSKDPLYYZEYQP-UHFFFAOYSA-N 244.250 1.877 0 40 BDAB C[C@@H]1CN(C(=O)Nc2ccncn2)CCCO1 194108375 FYIKMODKUFOMCX-SECBINFHSA-N 236.275 1.119 0 40 BDAB CCS(=O)(=O)N(C)Cc1cc(F)ccc1C 195572940 YNIWVGPZCKDDKP-UHFFFAOYSA-N 245.319 1.916 0 40 BDAB Cc1ccc2onc(OCC(=O)O)c2c1 96529664 IYPANGAKSDFPRN-UHFFFAOYSA-N 207.185 1.600 0 40 BDAB C[C@@H]1CC(NCC[S@](C)=O)C[C@H](C)C1 97229309 KQUZTVRCEOWKGT-VTKXWYFXSA-N 217.378 1.779 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)CCC(=O)O)C1 214584 ISFAAXAYRTWLHT-RKDXNWHRSA-N 213.277 1.356 0 40 BDAB C[C@@H]1CC[C@@H](OC(=O)c2cnn(C)c2)C1 97234695 QQSVSQARESGJCR-PSASIEDQSA-N 208.261 1.766 0 40 BDAB O=C(Nc1cnccn1)[C@@H]1C[C@@H]1C1CC1 96503231 DNOYLYWIPPIOFB-RKDXNWHRSA-N 203.245 1.461 0 40 BDAB COc1cccc(NC(=O)[C@H]2CC[C@H](N)C2)c1 97092541 UUCJWBLAOLUTBJ-UWVGGRQHSA-N 234.299 1.761 0 40 BDAB COC(=O)c1c(C(OC)OC)ccnc1Cl 96511174 NQFPBADFKFUDRK-UHFFFAOYSA-N 245.662 1.813 0 40 BDAB COc1cccc(CCNc2nn(C)cc2N)c1 95836768 KURZAYJFNFGPMI-UHFFFAOYSA-N 246.314 1.666 0 40 BDAB CO[C@H]1CN(C(C)C)Cc2cccn2C1 248031526 XQZXSUKWUNYVTD-GFCCVEGCSA-N 208.305 1.727 0 40 BDAB CCN1CCO[C@@](C)(c2n[nH]cc2C)C1 257288014 PSLAVLJZHGYSSW-LLVKDONJSA-N 209.293 1.285 0 40 BDAB Cn1nccc1-c1cc(C[C@@H]2CCNC2)ncn1 257228682 FUVKRKAFILLOPZ-JTQLQIEISA-N 243.314 1.029 0 40 BDAB Cc1cnn(-c2ccc(C(=N)N)cc2)c1 37677396 VMROFCORZXVMGW-UHFFFAOYSA-N 200.245 1.465 0 40 BDAB CC(=O)[C@H]1CCN(c2ncc(F)cn2)C1 390826485 MHHQAVAIIZQXBU-QMMMGPOBSA-N 209.224 1.031 0 40 BDAB Cc1cnn(C[C@H](C)NCc2ccco2)c1 69490063 WHMIQPBSYSSWSE-NSHDSACASA-N 219.288 1.963 0 40 BDAB Cc1noc([C@H](C)NC(=O)OC(C)(C)C)n1 70458837 KRZNFMNCDPFVSA-LURJTMIESA-N 227.264 1.964 0 40 BDAB C[C@@H]1C[C@H]1CNC(=O)Cc1cn2ccsc2n1 43115097 NOBGANFJQXNECK-BDAKNGLRSA-N 249.339 1.711 0 40 BDAB Cc1cccc(NC(=O)CN2CCCCC2=O)c1 74695827 QMKUPCVARPSKGO-UHFFFAOYSA-N 246.310 1.946 0 40 BDAB CO[C@@H]1CN(Cc2ccccc2)CC[C@H]1N 168156391 BNRNKZZNINUCEE-CHWSQXEVSA-N 220.316 1.235 0 40 BDAB in-vitro COC(=O)C[C@H]1CN([C@H]2C=CCCC2)CCO1 83884677 WOKDJWIFJQSRFL-RYUDHWBXSA-N 239.315 1.359 0 40 BDAB Cc1noc(C)c1C(=O)NCc1nccs1 95952997 JZOXATDZHYRJDS-UHFFFAOYSA-N 237.284 1.678 0 40 BDAB CC(C)[C@H](O)CNC(=O)CC(C)(C)C 89791305 LFSMVGLFOYFMCN-SECBINFHSA-N 201.310 1.556 0 40 BDAB COC(=O)CN[C@H](C)[C@H](C)c1ccccc1 97048974 ARTKWCPLJQVDMM-WDEREUQCSA-N 221.300 1.941 0 40 BDAB Cc1cncc(NC[C@H](C)CN2CCCC2)n1 97104573 CQRLBTFLCYHYNC-NSHDSACASA-N 234.347 1.929 0 40 BDAB CC(=O)OCc1cccc(COC(C)=O)c1F 159619 PZOKAYPTLWBNPV-UHFFFAOYSA-N 240.230 1.952 0 40 BDAB CC(C)(C)OC(=O)Nc1nn(CCF)cc1N 1548918930 RXXLFRPVTBRKFV-UHFFFAOYSA-N 244.270 1.782 0 40 BDAB O=C(Nc1ccon1)C(=O)NC1CCCCC1 10326255 RLFWVIPYSBTGSB-UHFFFAOYSA-N 237.259 1.062 0 40 BDAB Cn1nc(-c2ccc(F)cc2)ccc1=O 5399182 HSHPSLFCNZVKPY-UHFFFAOYSA-N 204.204 1.586 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)[nH]n1 16973649 UBDSOYUMWWSHFM-RKDXNWHRSA-N 249.270 1.324 0 40 BDAB CNc1cc([C@H]2CCCCN2)nc(C)n1 19686826 KVXFJCZBCLRUGM-SECBINFHSA-N 206.293 1.641 0 40 BDAB CCCn1nccc1CNC[C@H]1CCCO1 164827478 PKDRQSZUTPBJDQ-GFCCVEGCSA-N 223.320 1.562 0 40 BDAB CC(C)S(=O)(=O)/C=C/S(=O)(=O)C(C)C 1737292 CODBNMJEAYHFOU-AATRIKPKSA-N 240.346 1.104 0 40 BDAB CC1=NN(c2ccc(Cl)nn2)C(=O)C1 5523928 HDASDUGTBNZTRH-UHFFFAOYSA-N 210.624 1.243 0 40 BDAB in-vitro N[C@H](C[C@@H](CC1CCCCC1)C(=O)O)C(=O)O 12649636 MXSQZJNEEHYKAD-NXEZZACHSA-N 243.303 1.460 0 40 BDAB in-vitro CCOC(=O)c1cccc(NC(=S)NN)c1 15042841 KUJFUDYDSCIOSG-UHFFFAOYSA-N 239.300 1.023 0 40 BDAB O=C(Cn1cccn1)N1CCCc2ccccc21 12984542 CDOHIAQSGHPHLM-UHFFFAOYSA-N 241.294 1.863 0 40 BDAB CC(C)(C)SCCNC(=O)[C@@H]1CCCNC1 153827105 LQICHVBBNUKMQG-SNVBAGLBSA-N 244.404 1.634 0 40 BDAB CCc1nccn1CCCNC(=O)c1ccco1 72242660 BHFOHFWGJKJLDF-UHFFFAOYSA-N 247.298 1.859 0 40 BDAB CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccco1 22618578 ZPXVWMBCOWXXRL-RKDXNWHRSA-N 238.287 1.313 0 40 BDAB Cc1cccc(NC(=O)[C@@H](C)S(C)(=O)=O)c1 40527758 HLBCVLKGJDLTRW-SECBINFHSA-N 241.312 1.367 0 40 BDAB CC(C)CNC(=O)C[C@H]1COc2ccccc2O1 20745958 PMVCFHPNVNRMDI-NSHDSACASA-N 249.310 1.989 0 40 BDAB CC(=O)NCCC(=O)N[C@@H](C)c1cccs1 32986490 UNMSNMKMLVGJQM-QMMMGPOBSA-N 240.328 1.452 0 40 BDAB COC(=O)[C@@H](N)c1cc(C)c(O)c(C)c1 37459824 VSLJXBAAQCDZDY-VIFPVBQESA-N 209.245 1.182 0 40 BDAB biogenic,in-vitro NCC1(Cc2ccccc2)CCOCC1 61673917 YHZHBSLUNSCPNV-UHFFFAOYSA-N 205.301 1.985 0 40 BDAB CO[C@@]1(C)C(=O)N(C)[C@@H]1c1ccccc1 1587211 WOOVUBIJEITYNW-ZYHUDNBSSA-N 205.257 1.605 0 40 BDAB O=C(O)[C@]12C[C@@H]3C[C@H](C1)[C@H]2C=C3P(=O)(O)O 1633432 SXBBKMOVSMMCCS-LGVNZDMBSA-N 244.183 1.179 0 40 BDAB CN(C)CCCNC(=N)c1ccccc1 1685208 ZAKJYPOIEARPSG-UHFFFAOYSA-N 205.305 1.553 0 40 BDAB c1ccc2c(c1)CCN(C1=NCCO1)C2 1722345 ZPBUTUMSIHZMDD-UHFFFAOYSA-N 202.257 1.431 0 40 BDAB NC1CCC(NC2CCC(N)CC2)CC1 2022227 VBPWZDGHWDCOII-UHFFFAOYSA-N 211.353 1.116 0 40 BDAB Cc1ccc(C(=O)NC2=NCCS2)s1 2759913 AQVQEHRXXSRNJQ-UHFFFAOYSA-N 226.326 1.889 0 40 BDAB Cc1ccnc(N2CCC[C@@H](C(=O)O)C2)n1 6746549 OIDJUALRPNGDOJ-SECBINFHSA-N 221.260 1.086 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccc(F)c1 57954783 TZTJKAVXGVTLRY-GXSJLCMTSA-N 237.230 1.430 0 40 BDAB O=C(O)[C@@H]1CCC=NN1Cc1ccccc1 21985381 QMSFSPURTXNXPS-NSHDSACASA-N 218.256 1.721 0 40 BDAB C1=C[C@]2(CCNC2)Oc2cc3c(cc21)OCO3 36141955 IJNAXKKFAGAUJS-CYBMUJFWSA-N 231.251 1.553 0 40 BDAB CCCCSc1nc(OC)cc(=O)[nH]1 59417356 GCOZSORFBAJCOB-UHFFFAOYSA-N 214.290 1.671 0 40 BDAB CCn1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cn1 27938360 DEJBFLDJNKXUNL-UWVGGRQHSA-N 237.303 1.152 0 40 BDAB Nc1ccc(N2CCCC2)cc1C(=O)O 37930131 PXDJWGTVWILAIK-UHFFFAOYSA-N 206.245 1.567 0 40 BDAB in-vitro CCNC(=O)NCCCCCC(=O)OC 36817352 OEMFNKCAWPGWSZ-UHFFFAOYSA-N 216.281 1.039 0 40 BDAB Cc1cc(C)n(-c2ccccc2CN)n1 2538838 VYQNOSSOUOYTFX-UHFFFAOYSA-N 201.273 1.948 0 40 BDAB in-vitro CC(=O)N1CCc2cc(C(=O)NC3CC3)ccc21 12871416 HYTNWWAALJQXBR-UHFFFAOYSA-N 244.294 1.488 0 40 BDAB CC1=CC(=O)N(c2ccccc2F)C1=O 37383350 SIFBMDYBXHGDNJ-UHFFFAOYSA-N 205.188 1.645 0 40 BDAB in-vitro CNC(=O)CNC(=O)c1csc2ccccc12 12890000 QTBYPKWWXKGDRG-UHFFFAOYSA-N 248.307 1.377 0 40 BDAB CC(C)C(=O)NCc1ccc(C(=O)O)cc1 13091789 RMFFHXZHRXYKDW-UHFFFAOYSA-N 221.256 1.657 0 40 BDAB in-vitro Cc1cccc(NC(=O)NC2CCC(O)CC2)n1 97109179 HESHHLWZQLVXMC-UHFFFAOYSA-N 249.314 1.815 0 40 BDAB Cc1nc([C@@H]2COCCN2CCC(C)C)no1 96000296 FYWJKFOZZMGQSS-NSHDSACASA-N 239.319 1.797 0 40 BDAB Cc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1C 4158564 BWWRIQGRVIUNHQ-GFCCVEGCSA-N 239.340 1.902 0 40 BDAB CCOC(=O)c1ccc2[nH]c(N)nc2c1 5114844 ZCHQDHMYPQXPQL-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB CC[C@H]1CC/C(=C2\C(=O)O[C@@H](C)C2=O)O1 14721838 AABWXKZJSNWRSH-UNGAXTPMSA-N 210.229 1.344 0 40 BDAB NC(=O)c1ccc(Oc2ncccc2N)cc1 5728858 SSWDTJSAWQMTRP-UHFFFAOYSA-N 229.239 1.555 0 40 BDAB Cc1cc(N2CCC[C@H](N)C2)nc(C)n1 90225636 JDXUDOOOELZRMX-JTQLQIEISA-N 206.293 1.021 0 40 BDAB in-vitro C[C@@H](C(=O)O)N(C)C(=O)[C@H]1Cc2ccccc21 90983173 AFYOLQFQZCPNPH-KWQFWETISA-N 233.267 1.258 0 40 BDAB COC(=O)[C@H](C)Oc1ccc(C=O)cc1 16678686 XMSBEICDSVTRGX-QMMMGPOBSA-N 208.213 1.439 0 40 BDAB in-vitro Cc1cccc(C(=O)NCc2n[nH]c(C)n2)c1 71882353 LQTOJSKXJLUKNE-UHFFFAOYSA-N 230.271 1.352 0 40 BDAB COCCNC(=O)N(C)[C@@H]1CCC[C@H]1SC 83855583 VYLMSCGQSIGOQZ-NXEZZACHSA-N 246.376 1.558 0 40 BDAB O=C(O)c1cc(O)cc(Br)c1F 307174263 SSCPVOWKROLSGF-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB COc1ccc(CN(C)[C@@H]2CCOC2=O)cc1C 69492666 UIDVBZPTFAHAAL-GFCCVEGCSA-N 249.310 1.751 0 40 BDAB N#C/C(=C/c1ccc(-n2ccnc2)nc1)C(=O)O 84501838 RKVGKOBHCUHOGB-YHYXMXQVSA-N 240.222 1.259 0 40 BDAB CC(C)N1CCC[C@@H](Sc2cn[nH]n2)C1=O 84597495 NVIQPFXDIRLUPS-MRVPVSSYSA-N 240.332 1.296 0 40 BDAB CC[C@H](C)N(C)CC(=O)Nc1nnc(C)s1 69738257 MVUDOKOCSYXFIE-ZETCQYMHSA-N 242.348 1.515 0 40 BDAB COCCN1CCN(CC2CCCC2)C[C@H]1C 69819140 YRUPTAMBKFTWQY-CYBMUJFWSA-N 240.391 1.829 0 40 BDAB CC(C)[C@H](C)C(=O)N1CCC[C@H](CN)C1 70534256 IRUXBDVBSZWLAP-WDEREUQCSA-N 212.337 1.476 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1ccccc1N 8733325 GRBYMPJDJOWNJV-LLVKDONJSA-N 247.342 1.483 0 40 BDAB CCOc1cc([C@@H](N)CO)ccc1OC 72198135 HAYDEVYSDHZRMI-VIFPVBQESA-N 211.261 1.086 0 40 BDAB CCCN(C)C(=O)[C@@H]1CCCCC[C@@H]1N 87221945 HTLDGZNTGDVFGG-MNOVXSKESA-N 212.337 1.762 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1cncs1 97059003 VINOAIUGGGKELU-GFCCVEGCSA-N 239.388 1.915 0 40 BDAB CCC[C@H](C(=O)N[C@H]1CCOC1)C(C)C 95978272 WNGQOOBVCWGZKO-QWRGUYRKSA-N 213.321 1.964 0 40 BDAB COC(=O)c1cc(-c2ccncc2)[nH]n1 35659228 AQRBKBKWRUXTGA-UHFFFAOYSA-N 203.201 1.258 0 40 BDAB Cc1cccc(C(=O)OCc2cn(C)nn2)c1 89669066 UFQSNJHFJQUOJT-UHFFFAOYSA-N 231.255 1.481 0 40 BDAB Cc1cc(NCc2cnnn2C)ccc1F 89792210 BBUUPRXEWRJIBS-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB C[C@H]1CN(Cc2cccc(F)c2)CCN1 68692344 OKQGIEPNUDZALF-JTQLQIEISA-N 208.280 1.619 0 40 BDAB CC(=O)NCc1cc(-c2ccccc2)on1 60347221 IFAVUPRMBNEFSQ-UHFFFAOYSA-N 216.240 1.978 0 40 BDAB c1ccc(OCCNCc2ccncc2)nc1 35287226 QBIGPTDBKHQRNO-UHFFFAOYSA-N 229.283 1.645 0 40 BDAB O=S(=O)(C[C@H]1CCCOC1)c1cccnc1 1559468887 JQFDKQWBGCVSJV-JTQLQIEISA-N 241.312 1.282 0 40 BDAB COCCNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C 36704208 ALEXQCVIKWQWQU-AXFHLTTASA-N 244.404 1.922 0 40 BDAB O=C(O)c1cccc(-c2ccccc2)[n+]1[O-] 71256086 HMFVEVMNCGZAOC-UHFFFAOYSA-N 215.208 1.685 0 40 BDAB O=C(c1cccnc1Cl)N1CCC[C@@H](O)C1 37980328 OYZUDZNEPLSTDB-MRVPVSSYSA-N 240.690 1.332 0 40 BDAB NC(=O)c1c(-c2ccc(F)cc2)noc1N 6724921 WVBNXBQJCBBPSC-UHFFFAOYSA-N 221.191 1.162 0 40 BDAB CCN(Cc1ccccc1)[C@@H]1CCN(CCO)C1 79414165 VGMOOKQYMFPMTM-OAHLLOKOSA-N 248.370 1.575 0 40 BDAB COc1ccc(-c2cc(C(N)=O)[nH]n2)cc1 71261609 UMZGNZPQSGMSGI-UHFFFAOYSA-N 217.228 1.184 0 40 BDAB c1cnc(N2CCC[C@H](c3ccncn3)C2)nc1 72381819 KPTINBSKGXYKQD-NSHDSACASA-N 241.298 1.651 0 40 BDAB Cc1ccc(CN2CCN[C@@H](C)C2)cc1 71509115 ZZOJKEPWSUKPEU-LBPRGKRZSA-N 204.317 1.789 0 40 BDAB CCOc1ncccc1C(=O)N1CCCC1 32666392 CUPLONHQYJYBLZ-UHFFFAOYSA-N 220.272 1.716 0 40 BDAB COCCC(=O)N1CCC[C@H](c2cnccn2)C1 72361378 YXVQLXVDZSEUME-NSHDSACASA-N 249.314 1.219 0 40 BDAB O=C(O)C[C@H]1COc2cc(F)c(F)cc21 217617059 SPRPZNQPOOSGJI-YFKPBYRVSA-N 214.167 1.916 0 40 BDAB CC/C=C/COC(=O)c1ccc(N(C)C)nn1 78554379 KFGSPRDJFXPLST-AATRIKPKSA-N 235.287 1.666 0 40 BDAB CC(=O)N[C@H]1CCCC[C@H]1N(CCO)C(C)C 79405449 KFMFJKAQLUCOSW-QWHCGFSZSA-N 242.363 1.136 0 40 BDAB CC(=O)Nc1c(C)cc(NC(N)=S)cc1C 45890689 FDFXBTOUILYAPG-UHFFFAOYSA-N 237.328 1.917 0 40 BDAB CN1C(=O)[C@H](C(=O)O)[C@H]2C[C@H]1Oc1ccccc12 135796827 HBESDSVSEHUBNQ-JMJZKYOTSA-N 247.250 1.052 0 40 BDAB COC(=O)c1ccnc2[nH]cc(C(=O)O)c12 44712581 BKYCYFVXFDSWAI-UHFFFAOYSA-N 220.184 1.048 0 40 BDAB CCNc1ccc(N)cc1C(=O)NC1CC1 225451690 WRFISQRVOJHZDI-UHFFFAOYSA-N 219.288 1.593 0 40 BDAB COC(=O)c1cc(C(F)(F)F)ncc1N 199794205 ZMHPKDMGNWDOJR-UHFFFAOYSA-N 220.150 1.469 0 40 BDAB Cc1cccc([C@@H]2CCCN2CC(N)=O)c1C 98013274 IVIOGHHJUOEXIP-ZDUSSCGKSA-N 232.327 1.926 0 40 BDAB N[C@@H](CC(=O)O)Cc1cccc(F)c1F 238638181 PPCZVMSOTZGQSP-SSDOTTSWSA-N 215.199 1.309 0 40 BDAB C[C@H](COC(=O)c1ccccc1)C(=O)O 245189577 SZQHFBWSRJMDSB-MRVPVSSYSA-N 208.213 1.564 0 40 BDAB Cc1cn(CCF)nc1NCc1ccnn1C 256052684 OHHYESCRSNVYNK-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB CC[C@@H](C(=O)O)n1ccc(C(F)F)n1 256049920 BYXJZEYMSIJEDE-LURJTMIESA-N 204.176 1.856 0 40 BDAB Cc1nn(C(F)F)cc1NCc1ccn(C)n1 256049485 ADMODBMNPYYASS-UHFFFAOYSA-N 241.245 1.932 0 40 BDAB CC(C)CN1CCC(CN2CCOCC2)CC1 51959121 NCRFAMFFTYOCHP-UHFFFAOYSA-N 240.391 1.687 0 40 BDAB Cc1cccc([C@H](CC(=O)O)C(=O)O)c1 41217059 SXARMPLHLNVUOC-VIFPVBQESA-N 208.213 1.638 0 40 BDAB O=C1C[C@@H]2CCCCC2=NN1C1CCOCC1 634601968 BHUZFTNPEVXWNT-JTQLQIEISA-N 236.315 1.944 0 40 BDAB O[C@@]1(COc2ccc(F)cc2)CCCNCC1 399616387 RFQVZENGVALTFZ-ZDUSSCGKSA-N 239.290 1.709 0 40 BDAB CN(C)c1cc(-c2ccn(C)n2)ccn1 904850244 SUVNTQPJYRJSQH-UHFFFAOYSA-N 202.261 1.548 0 40 BDAB CC(C)=CC(=O)NCCN1CCCC[C@H]1C 46860379 KJLLGEWAPLGRDA-GFCCVEGCSA-N 224.348 1.943 0 40 BDAB CCOc1ccc(NC(=S)NC)cc1CO 54987920 UBZHINZMHUEKFW-UHFFFAOYSA-N 240.328 1.494 0 40 BDAB C[C@H]1C[C@H]1C(=O)N(CC(=O)O)Cc1ccccc1 95969931 JIDVANHRAASINY-CMPLNLGQSA-N 247.294 1.756 0 40 BDAB C[C@H](NCC[C@H]1CCCN1C)C1CCOCC1 96492060 MTVSZIOPBPOQPB-GXTWGEPZSA-N 240.391 1.875 0 40 BDAB O=c1[nH]nc(SC[C@@H]2CCCO2)n1C1CC1 8504477 YESJEVCENALOHW-QMMMGPOBSA-N 241.316 1.177 0 40 BDAB C[C@@H](O)C[C@@H]1CCC[C@H](C[C@@H](C)O)N1 5083191 RLVDVFLJEJAKEW-DBIOUOCHSA-N 201.310 1.039 0 40 BDAB C[C@H](C[C@@]1(C)OCCS1)OC(N)=O 5532492 QPRKNZBGUWWMBD-SVRRBLITSA-N 205.279 1.340 0 40 BDAB Sc1nnc(CNc2ccccc2)o1 13534751 ZIODSZNSAXEBHN-UHFFFAOYSA-N 207.258 1.970 0 40 BDAB Cc1ccc(-c2ccc(C(N)=O)c(=O)[nH]2)cc1 16311123 AZEUXYZIDXKNID-UHFFFAOYSA-N 228.251 1.449 0 40 BDAB Cc1ccnc([C@@H]2CCN(C3CCOCC3)C2)n1 205694508 KKDGWUWEHBQSKJ-GFCCVEGCSA-N 247.342 1.753 0 40 BDAB CC(C)[C@@H](NC(N)=O)C(=O)NC1CCCCC1 3284127 LSZBBTJKJMVCNS-SNVBAGLBSA-N 241.335 1.128 0 40 BDAB S=C(NCCc1c[nH]cn1)Nc1ccccc1 13741790 NNVUFANQSVXJJI-UHFFFAOYSA-N 246.339 1.939 0 40 BDAB CCOCCCNC(=O)c1ccncc1 40459832 ZHOYATGOIKZJSA-UHFFFAOYSA-N 208.261 1.238 0 40 BDAB CCOC(=O)[C@@]1(O)CCN(Cc2ccccc2)C1 50975532 AWCXGWTZRFCSEY-CQSZACIVSA-N 249.310 1.187 0 40 BDAB in-vitro C[C@H]1CCN(C(=O)c2cccc(N)n2)[C@@H](C)C1 51752153 USJYKSBVEBTSMP-UWVGGRQHSA-N 233.315 1.924 0 40 BDAB O=C(O)/C=C/C(=O)O[C@@H]1C[C@H]2CC[C@H]1C2 102071213 LYWHMRGFYPLVAT-LVMSPVEESA-N 210.229 1.359 0 40 BDAB Nc1ccc(N2CCC(O)CC2)c(Cl)c1 22209805 WVBLWBNJTVTDBZ-UHFFFAOYSA-N 226.707 1.883 0 40 BDAB COC1CCN([C@@H](C)C(=O)N2CCCC2)CC1 53907200 AZCPDSGHDNKUGZ-NSHDSACASA-N 240.347 1.108 0 40 BDAB CN1CC[C@@H]([C@@H](O)c2ccccc2)C1=O 1584761 NYMNJRBWTIWHPP-QWRGUYRKSA-N 205.257 1.198 0 40 BDAB COc1ccc(CNC(=N)N)c2ccccc12 1639039 IYYRLTJZXPXZGC-UHFFFAOYSA-N 229.283 1.831 0 40 BDAB Clc1ncnc2c1ncn2[C@H]1CCCO1 1676886 HJLOJGFANYZRDH-ZCFIWIBFSA-N 224.651 1.789 0 40 BDAB CCCN1C(=O)CC(C(=O)OCC)=C1C 1688019 UZEIZXLFASDFSF-UHFFFAOYSA-N 211.261 1.466 0 40 BDAB CCNc1nc(NCC)nc(NC(C)C)n1 2011064 ANCXQLFAWHZRLK-UHFFFAOYSA-N 224.312 1.556 0 40 BDAB Cn1nc(C(=O)Nc2ccccc2)cc1C(=O)O 2767145 SMVRQMFBUHCWFH-UHFFFAOYSA-N 245.238 1.371 0 40 BDAB CC[C@@H](C)N(C)CCNC(=O)[C@H](C)SC 107320395 IVXSZLGTZKQMEC-ZJUUUORDSA-N 232.393 1.584 0 40 BDAB O=C1C[C@@H]2CC[C@H](C1)N2Cc1ccco1 54602962 BBOVLYSNYGBTCQ-AOOOYVTPSA-N 205.257 1.976 0 40 BDAB COc1ccc(N)cc1C(=O)Nc1nccs1 20156063 ZUPRLVOSMKKAKT-UHFFFAOYSA-N 249.295 1.986 0 40 BDAB CCOC(=O)[C@@H](CC(C)=O)C(=O)C(F)(F)F 100049391 FGEABMHTTHRIOZ-LURJTMIESA-N 240.177 1.276 0 40 BDAB O=C(O)c1ccc(-c2nnc3ncccn23)cc1 20267994 AVOZPRBTNZHCSU-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB CC(C)C[C@@H](C)N(C)C[C@H](O)CN1CCCC1 48366628 DETCWKVGBDEISD-KGLIPLIRSA-N 242.407 1.810 0 40 BDAB COc1cccc(N2CC[C@H](C(=O)O)C2=O)c1 11890982 UAQMHMKPYXUWLH-JTQLQIEISA-N 235.239 1.133 0 40 BDAB in-vitro C[C@@H]1CCCCN1CCNC(=O)c1ccncc1 46858790 ZPBHAJHNXIMNRR-GFCCVEGCSA-N 247.342 1.686 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H]1CCCCN1 19411040 DCHRCMONPYHVGY-QWRGUYRKSA-N 210.321 1.530 0 40 BDAB CC1=C(C)[N+](=O)[C@@]2(O)CCCC[C@@]2(C)N1O 13133383 UFRVCKXTIFWVNH-GHMZBOCLSA-N 227.284 1.743 0 40 BDAB Cn1ccnc1Sc1ccc(C=O)o1 9187434 OFIUGKSOUKRVMB-UHFFFAOYSA-N 208.242 1.977 0 40 BDAB Cc1cccc(O[C@@H](C)C(=O)N2CCNCC2)c1 19507159 GOFOJQGSRNMYSQ-LBPRGKRZSA-N 248.326 1.194 0 40 BDAB in-vitro CC(C)CNS(=O)(=O)Cc1ccccc1 4286113 ABPPAJLXJOEVKO-UHFFFAOYSA-N 227.329 1.762 0 40 BDAB Cc1cc(=O)[nH]c(Nc2ccc(O)cc2C)n1 5625889 PIISNYKALUBYDS-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB CNC(=O)NC(=O)CNc1cccc(C)c1C 9379275 LUAIGPWGDROXFA-UHFFFAOYSA-N 235.287 1.171 0 40 BDAB Cc1ccccc1-c1nnc(S)n1N 6812656 CUEYNOAJNUCBAP-UHFFFAOYSA-N 206.274 1.256 0 40 BDAB in-vivo COC(=O)[C@H]1C[C@H](C2CCCCC2)CN1 71790827 DWPWUTVKBYXVLI-WDEREUQCSA-N 211.305 1.718 0 40 BDAB in-vitro CCOc1ccc2c(c1)n(C)c(=O)n2C 26481350 AFUKQADBWMJEKD-UHFFFAOYSA-N 206.245 1.276 0 40 BDAB C[C@H](N)c1ccccc1N1CCOCC1 19871981 CMFWBSAZPHINIF-JTQLQIEISA-N 206.289 1.543 0 40 BDAB in-vitro CSc1sc(NS(C)(=O)=O)nc1C 97164222 PAOLXOSYIDCVPY-UHFFFAOYSA-N 238.359 1.545 0 40 BDAB CCOCC(=O)Nc1ccc(N)c(C)c1 20157098 XTGULODWFXQQCQ-UHFFFAOYSA-N 208.261 1.552 0 40 BDAB Fc1ccccc1OCCNCCn1cccn1 69918951 NAKRCTWFGBWZEP-UHFFFAOYSA-N 249.289 1.691 0 40 BDAB O=C(O)CCCNCc1ccccc1C(=O)O 62718086 GUDXCAOTAXNISS-UHFFFAOYSA-N 237.255 1.339 0 40 BDAB Cc1cc(CSCCN2CCOCC2)no1 95446216 DXZLLWCSGUMJCI-UHFFFAOYSA-N 242.344 1.548 0 40 BDAB COC(=O)c1cnc(C(F)(F)F)cn1 95764200 SVFOPBNAYTWETG-UHFFFAOYSA-N 206.123 1.282 0 40 BDAB O=C([C@@H]1CCCN(c2ccccn2)C1)N1CCC1 63680167 RKWKXIACNVOHQX-GFCCVEGCSA-N 245.326 1.530 0 40 BDAB Cc1noc(C)c1N(C)CC(=O)NC(C)C 89532492 MTZYFLMXUQAKFV-UHFFFAOYSA-N 225.292 1.252 0 40 BDAB Cc1nc(NC(=O)N[C@@H](C)CCO)sc1C 89562650 XNWCSZBARCCVKJ-LURJTMIESA-N 243.332 1.652 0 40 BDAB CN1[C@H]2CC[C@H]1CC(N(C)[C@@H]1CCCNC1)C2 110925650 WJHPFGUTVJSMOE-RWMBFGLXSA-N 237.391 1.295 0 40 BDAB COCc1nc2nccc(-c3ccccn3)n2n1 57531081 QBFGCNQFYUQSLA-UHFFFAOYSA-N 241.254 1.333 0 40 BDAB Cc1ccc(Cn2nncc2CO)cc1 62284004 PHXMBFRKZFNUKN-UHFFFAOYSA-N 203.245 1.127 0 40 BDAB CC[C@@H]1CCCCN1Cc1c(CN)cnn1C 408716245 KHYKSSPGOLJLJE-GFCCVEGCSA-N 236.363 1.643 0 40 BDAB OC[C@@H]1CNC[C@H]1c1ccc(Cl)s1 307177186 WGPPWTVZVBYNCR-NKWVEPMBSA-N 217.721 1.697 0 40 BDAB CN(Cc1c(CN)cnn1C)c1ccccc1 408716130 JFXAARORMGYHTL-UHFFFAOYSA-N 230.315 1.515 0 40 BDAB O=C(O)c1snnc1-c1ccsc1 409423544 SPCWQHPUSSYMHY-UHFFFAOYSA-N 212.255 1.965 0 40 BDAB C[C@H]1NCCC[C@H]1N(C)C(=O)OC(C)(C)C 217678065 NWFQIKRLZPHXDX-NXEZZACHSA-N 228.336 1.994 0 40 BDAB Cc1cc(N(C)C)cc([C@@H]2CCNC2)n1 72344148 YZRTWIHHRFIRLC-SNVBAGLBSA-N 205.305 1.533 0 40 BDAB O=S(=O)(O)CCOc1ccccc1F 72424491 RGEGHUQRLXEHTO-UHFFFAOYSA-N 220.221 1.092 0 40 BDAB O=C(O)[C@H]1CCCn2cc(C3CC3)nc21 74186691 IVNUHHNXZXJLII-QMMMGPOBSA-N 206.245 1.723 0 40 BDAB CC[C@H](C)NC(=O)c1c(C)nn(C)c1C 32610799 BQYBHTOTQXLCDH-ZETCQYMHSA-N 209.293 1.565 0 40 BDAB CC(C)NC(=O)N1CCOC(C)(C)C1 40091440 KKZLAJJGDGNLTC-UHFFFAOYSA-N 200.282 1.215 0 40 BDAB O=C(O)c1nnn(-c2ccccc2)c1Cl 72220896 BSUUHTJDISLVSH-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB O=C1CCc2ncnc(C(F)(F)F)c2C1 43464271 XKQPIJMKJWOZCD-UHFFFAOYSA-N 216.162 1.553 0 40 BDAB NC[C@H](O)Cc1ccc(Br)cc1 41252139 GEABFJLFRHIOOD-SECBINFHSA-N 230.105 1.311 0 40 BDAB CN(C)CCNC(=O)Cc1ccccc1F 47653205 BGSXWUCUYLFJBH-UHFFFAOYSA-N 224.279 1.046 0 40 BDAB Cn1nc(COc2ccc(F)cc2F)cc1N 41281446 JZWOXXQHTAIBOP-UHFFFAOYSA-N 239.225 1.860 0 40 BDAB CCOc1ccc(N2C(=O)CCC2=O)cc1N 225153663 DCNZAEHHRFAWPC-UHFFFAOYSA-N 234.255 1.321 0 40 BDAB CN(C)CCNC(=O)CCc1ccccc1F 47339986 SPMMPIHMZRFWFO-UHFFFAOYSA-N 238.306 1.436 0 40 BDAB Nc1cc(O)c(Br)cc1F 75606915 MRWRKNRDHHLEPA-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB COC(=O)c1ccc2c(c1)nc1n2CCN(C)C1 196263436 APCHKUPBDOJLEQ-UHFFFAOYSA-N 245.282 1.268 0 40 BDAB Cc1nc2ccc(N)cc2n1CCCO 223768294 DOTJGTGJSNZYDA-UHFFFAOYSA-N 205.261 1.309 0 40 BDAB CCC(CC)N(C)C(=O)CNC(=O)C1CC1 63744842 OVXRKMATNPHMTP-UHFFFAOYSA-N 226.320 1.160 0 40 BDAB CN(CCO)Cc1ccc(Br)cc1 42221839 OSIRCHZCVHFGGI-UHFFFAOYSA-N 244.132 1.873 0 40 BDAB CC1(C)c2cc(F)ccc2N2CC(=O)N[C@]21C 223813069 JMGYRGKEUAZGNM-CYBMUJFWSA-N 234.274 1.769 0 40 BDAB O=C([C@H]1CCCCCN1)N1CCCCCC1 80993019 DWHBSZHJLYDLAW-GFCCVEGCSA-N 224.348 1.921 0 40 BDAB N[C@H](CC(=O)O)Cc1cccc(F)c1F 238617926 PPCZVMSOTZGQSP-ZETCQYMHSA-N 215.199 1.309 0 40 BDAB CNC[C@@H](C)CNC(=O)Cc1cccc(C)c1 148782009 YFCHXHGAGKJSAC-GFCCVEGCSA-N 234.343 1.509 0 40 BDAB Cc1ccccc1N1CC[C@H](OCCCN)C1 96528378 WRROPOHCHQSNAO-ZDUSSCGKSA-N 234.343 1.939 0 40 BDAB Cc1cccc(NC(=S)C(N)=O)c1C 98175489 JECYNESCGLHWPV-UHFFFAOYSA-N 208.286 1.528 0 40 BDAB COc1cc(Br)c(C=O)cn1 95761211 NMFGUYGKQSQZLK-UHFFFAOYSA-N 216.034 1.665 0 40 BDAB CCCn1nc(C)cc1CN(C)CCCCN 96523775 KAVGVOWTKYFWBM-UHFFFAOYSA-N 238.379 1.772 0 40 BDAB C[C@H]1CN(c2ncc(Cl)cn2)C[C@H](C)O1 245180718 ZHOKATLRXNWADK-YUMQZZPRSA-N 227.695 1.744 0 40 BDAB Cc1cc(C)nc(N2CCC(C)(C(N)=O)CC2)n1 257261079 LFQHTAGTNFZSFS-UHFFFAOYSA-N 248.330 1.185 0 40 BDAB Cc1cn(C)nc1NCc1ccn(C)n1 256054164 VEDCYTYNFVXAOA-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCOC(=O)[C@H]1CNC[C@@H]1c1cccc(O)c1 259388527 AFAUMTTXQAOWAJ-NEPJUHHUSA-N 235.283 1.258 0 40 BDAB CCn1cc(CNCc2ccnn2C(C)C)cn1 256051343 ITYVFZRWKMKCKD-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB OCC[C@H](O)c1ccn(CC2CCCC2)n1 252478952 AXXXIGWYGCGIEZ-LBPRGKRZSA-N 224.304 1.489 0 40 BDAB Nc1ccc(OC2CCOCC2)c(F)c1 40887165 CYVPPSMTYLRCHP-UHFFFAOYSA-N 211.236 1.966 0 40 BDAB O=c1c2ccnn2ccn1CC1CCCC1 1775995459 XDPJLZAPCYCMLZ-UHFFFAOYSA-N 217.272 1.686 0 40 BDAB CN(CC(F)(F)F)C(=O)c1cn[nH]c1 37665410 YWGFNDJYSDCZLK-UHFFFAOYSA-N 207.155 1.044 0 40 BDAB Cc1ccc(C)c(C(=O)N2CC[C@H](N)C2)c1 50228694 VUNHNOCMQHYTNC-NSHDSACASA-N 218.300 1.477 0 40 BDAB COCCN1CCC(c2ccccn2)CC1 19695483 NOPNZRPMVOLFHB-UHFFFAOYSA-N 220.316 1.907 0 40 BDAB Cc1ncc(CNCCn2cccn2)s1 42351607 RNUBSPRFNWATDP-UHFFFAOYSA-N 222.317 1.438 0 40 BDAB CC(C)[C@H](Nc1ncc(Cl)cn1)C(N)=O 95975055 UGVBOLIUCVDCNS-ZETCQYMHSA-N 228.683 1.052 0 40 BDAB Cn1ccc2c(N3CCC(CO)CC3)ncnc21 1889077241 SCDZPHDSNVVVOS-UHFFFAOYSA-N 246.314 1.177 0 40 BDAB COC(=O)OC/C=C/COC(=O)OC 5605777 YNCYZSBUDLGGQA-ONEGZZNKSA-N 204.178 1.109 0 40 BDAB Nc1ccc(S(=O)(=O)O)cc1C(F)(F)F 5933041 HMMQIMABXGTJJB-UHFFFAOYSA-N 241.190 1.534 0 40 BDAB CCN(CC)c1nc(C)c(C)c2c1C(=O)NC2=O 19526480 ADAPIRYWQOXQML-UHFFFAOYSA-N 247.298 1.428 0 40 BDAB NC(=O)C1=C(Cl)[C@H]2C=C(Cl)C=C[C@@H]2N=C1 163406 RZDZHWDHTIHAOK-XPUUQOCRSA-N 243.093 1.726 0 40 BDAB COc1ccc(OC)c(NC(C)(C)C(=O)O)c1 8702866 ZXYQVXKDCZPCSZ-UHFFFAOYSA-N 239.271 1.979 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)N1CCC1 12978776 SXRKMOLTJLJFMZ-JTQLQIEISA-N 205.257 1.686 0 40 BDAB CN(C)c1cc(Nc2cnn(C)c2)ncn1 1565522286 XMJNTOVLMBPFFU-UHFFFAOYSA-N 218.264 1.020 0 40 BDAB Cn1ccnc1SCC(=O)Nc1ccccn1 51744 GLMPEODCQNNMCL-UHFFFAOYSA-N 248.311 1.546 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CC2=O 20285981 YGENGNQEVDONGO-HTQZYQBOSA-N 211.261 1.585 0 40 BDAB Cc1cnc(N2C[C@@H]3CCC[C@@]3(CO)C2)nc1 1888843572 BPCXNOHVARYFRW-AAEUAGOBSA-N 233.315 1.384 0 40 BDAB O=C1CC[C@H](COc2ncc(Cl)cc2F)N1 585652305 XAFSIHAJLNIBSM-SSDOTTSWSA-N 244.653 1.532 0 40 BDAB Cc1cc(NC(=O)Cc2cccnc2)[nH]n1 82269830 NVMNXUQNCNQBQH-UHFFFAOYSA-N 216.244 1.294 0 40 BDAB C[C@H](C(=O)NCc1ccco1)n1cccn1 40060197 UKQHQUPCVMCUTD-SECBINFHSA-N 219.244 1.354 0 40 BDAB C[C@@H](CNCCN1CCOCC1)c1ccccc1 20091422 RRFXCFPBHIWTJP-AWEZNQCLSA-N 248.370 1.712 0 40 BDAB COC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 268890 QTQYSOSHLWIANT-QMMMGPOBSA-N 234.255 1.990 0 40 BDAB Nc1cccc(-c2nccn2CC(=O)O)c1 40907178 ZMCIUPRLOYUAOS-UHFFFAOYSA-N 217.228 1.217 0 40 BDAB in-vitro c1ccc(-n2nc3ccc4nonc4c3n2)cc1 341832 UCJIIFNNCIAKES-UHFFFAOYSA-N 237.222 1.957 0 40 BDAB CC(C)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102263596 DNUNLKDCYJHEFL-XKNYDFJKSA-N 223.272 1.034 0 40 BDAB Cc1n[nH]cc1CNCCOc1ccccc1 42267788 KCFUTYMROSXARF-UHFFFAOYSA-N 231.299 1.887 0 40 BDAB COCCc1ccc(OCCCCN)cc1 37429188 RTTLRVPOYKREGD-UHFFFAOYSA-N 223.316 1.993 0 40 BDAB O=C(NCCOc1ccc(F)cc1)C1CC1 23142315 NTRDJTCBVZYJHS-UHFFFAOYSA-N 223.247 1.731 0 40 BDAB CO[C@@H]1OCCC[C@@H]1OC(=O)c1ccccc1 1668148 YQWQUEYXARVSQW-WCQYABFASA-N 236.267 1.995 0 40 BDAB CCC[C@@H](C)C(=O)N[C@@H]1CCC(=O)N(C)C1 78841879 LGMASMLNYGFDQD-NXEZZACHSA-N 226.320 1.160 0 40 BDAB Cc1cccc(CNC[C@H]2CN(C)CCO2)c1 105472286 PBZCXQCJXOYEJV-AWEZNQCLSA-N 234.343 1.415 0 40 BDAB Cc1nnc2sc(-c3ccco3)cc(=O)n12 4784136 HMPQQCSBUFKXGU-UHFFFAOYSA-N 233.252 1.719 0 40 BDAB COC(=O)[C@@H]1CCCC2(C1)OCCO2 6384850 DYHGYAOSFBZYRW-MRVPVSSYSA-N 200.234 1.093 0 40 BDAB CCCCCCNC(=O)c1ccc(=O)[nH]c1 24924367 SCCXZZCTKFPMKS-UHFFFAOYSA-N 222.288 1.685 0 40 BDAB N[C@H](CC(=O)O)c1cnc(-c2ccccc2)nc1 8730964 DIDOFEZJRBDQRM-LLVKDONJSA-N 243.266 1.618 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)c1ccccc1 12504821 UKRUGGNUDYQEGF-QMMMGPOBSA-N 207.229 1.280 0 40 BDAB in-vitro Nn1cnc2sc(-c3ccccc3)cc2c1=O 1465756 PJCYRDNGJGVZMX-UHFFFAOYSA-N 243.291 1.839 0 40 BDAB C[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 100913770 LMUPOQGHGMIUFC-CMPLNLGQSA-N 219.284 1.839 0 40 BDAB C[C@@]12C[C@H](NC(=S)N1)c1ccccc1O2 100028584 XRROYJNMXAHSGS-GZMMTYOYSA-N 220.297 1.704 0 40 BDAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccncc1)[C@H]1C=C[C@H]2C1 100237643 YJRRAUYBGKRWRK-QSFUFRPTSA-N 240.262 1.393 0 40 BDAB Cn1cccc1CN[C@@H]1CCCCC[C@@H]1C(N)=O 97113879 GMHFUSBNEPRTEU-QWHCGFSZSA-N 249.358 1.549 0 40 BDAB CCOc1ccc(OC)cc1CC(=O)OC 20134094 YTYZLKMFMBPPBK-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB Cc1nc2ccccc2nc1N1CC[C@H](CO)C1 52099635 JOPRBSWAQAVCTG-NSHDSACASA-N 243.310 1.757 0 40 BDAB CC(=O)Nc1ccc2cccc(C(=O)O)c2n1 57347716 JUNFAWAJTQGDSH-UHFFFAOYSA-N 230.223 1.891 0 40 BDAB C[C@H](NC(=O)c1ccccn1)c1ccccn1 28780933 QLNSRXCAZUMGBA-JTQLQIEISA-N 227.267 1.968 0 40 BDAB CC[C@@H](C)[C@@H](C)NCCC(=O)N(C)CC 95462635 QLNGLKHGGCZPQR-GHMZBOCLSA-N 214.353 1.879 0 40 BDAB COc1cccc(NC(=O)c2c[nH]ccc2=O)c1 22073317 UDNITRDZEALKLJ-UHFFFAOYSA-N 244.250 1.636 0 40 BDAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccn1 101075564 VOMLWUQRCXRNBP-CNVPUSNMSA-N 240.262 1.393 0 40 BDAB Cc1cccc(NC(=O)C2CCNCC2)n1 11805386 WWRNOHRAKGMBLZ-UHFFFAOYSA-N 219.288 1.328 0 40 BDAB in-vitro Brc1ccccc1OC1CNC1 38580772 RJISAXOOUHPWFX-UHFFFAOYSA-N 228.089 1.800 0 40 BDAB N=C1NC(=O)[C@@H](CC(=O)c2ccccc2)S1 4141840 MXAHRPXSWUWGBC-SECBINFHSA-N 234.280 1.426 0 40 BDAB Cc1ccncc1NC(=O)C[C@H]1CCCNC1 71414243 RMJGRRRPIDPPAR-LLVKDONJSA-N 233.315 1.718 0 40 BDAB CC[C@H](C)N(C)CCNC(=O)c1cccn1C 66150160 JVYARAKGPYCUPG-NSHDSACASA-N 237.347 1.485 0 40 BDAB COC[C@H](C)NC(=O)Cc1ccccc1OC 5671509 UKFISEPQVRVOKC-JTQLQIEISA-N 237.299 1.389 0 40 BDAB CNC(=O)[C@H](C)Oc1ccccc1C=O 20306855 UTZBMKXRJJFWJG-QMMMGPOBSA-N 207.229 1.012 0 40 BDAB Cc1noc(C)c1S(=O)(=O)NC(C)(C)C 4968785 VSYAUMYMKQZWAF-UHFFFAOYSA-N 232.305 1.368 0 40 BDAB CNC(=O)[C@@H]1CCCN(c2cccc(F)n2)C1 71894539 VARSPSZTMDVAQY-SECBINFHSA-N 237.278 1.183 0 40 BDAB c1cn2cnnc2c(N2C[C@H]3CCCC[C@@H]3C2)n1 95408694 ITFCPCYCCYICAH-GHMZBOCLSA-N 243.314 1.751 0 40 BDAB C[C@H](Sc1nnc(N(C)C)s1)[C@@H](C)O 87140234 JONCKSXAMCNCDM-RITPCOANSA-N 233.362 1.466 0 40 BDAB Cc1cccc(C(=O)NCC2CCNCC2)c1 19270414 UGEBFSCMMRTCHZ-UHFFFAOYSA-N 232.327 1.724 0 40 BDAB Cc1cc(C)c2c(c1)CN(CCO)C2=O 67351064 PBIWPJDNHSCIFS-UHFFFAOYSA-N 205.257 1.252 0 40 BDAB CCc1nc(-c2ccc(CCN)cc2)n(C)n1 54696877 QDYVJNQIQHQDCT-UHFFFAOYSA-N 230.315 1.546 0 40 BDAB O=C1C[C@@H](c2ccco2)Cc2[nH]c(=O)ccc21 22127163 ORCONGPNZYUYIA-QMMMGPOBSA-N 229.235 1.881 0 40 BDAB O=S(=O)(C[C@H]1CCCN1)c1ccc(F)cc1 11897072 HKISNMGYUGHWOS-SNVBAGLBSA-N 243.303 1.351 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1cccc(Cl)c1 62713069 OODBVUKYDALPOP-SCZZXKLOSA-N 211.648 1.609 0 40 BDAB O=C(O)CC1CCN(CC(F)(F)F)CC1 35655597 HGCQBESVKCIVOY-UHFFFAOYSA-N 225.210 1.735 0 40 BDAB NC[C@@]1(CO)C[C@@H]1c1cccc(Cl)c1 62713568 GEAFVCBBULHSCD-GHMZBOCLSA-N 211.692 1.765 0 40 BDAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](O)C1 32720011 ADLNHOSFBJIEBO-NSHDSACASA-N 239.702 1.937 0 40 BDAB COc1ccc(-c2cnn(C)c2C(=O)O)cc1 35316052 BAWHTKAHVSSEGC-UHFFFAOYSA-N 232.239 1.794 0 40 BDAB Cn1nc(N)cc1CO[C@@H]1CC[C@H]2C=CC=C[C@H]21 408717100 VTTKXFWWHXFUEK-RAIGVLPGSA-N 245.326 2.040 0 40 BDAB O[C@H]1CCCN(c2nc3cccnc3s2)C1 409423508 SCZXDZNHUBXHGD-QMMMGPOBSA-N 235.312 1.652 0 40 BDAB CC(C)N1CCn2c(nnc2[C@H]2CCCN2C)C1 72373973 QQFJOKBPCVWPPS-LLVKDONJSA-N 249.362 1.269 0 40 BDAB COc1c(C=O)cc2c(c1OC)OCO2 5998643 GWFYXQGVKQUWFF-UHFFFAOYSA-N 210.185 1.245 0 40 BDAB biogenic COc1ccccc1-c1nnc2n1NCS2 8101033 AFMKFKKHDZRFAA-UHFFFAOYSA-N 234.284 1.560 0 40 BDAB biogenic C[C@@H](c1cnccn1)N(CC(=O)O)C1CC1 79435977 FWNSOHYLRDWJGN-QMMMGPOBSA-N 221.260 1.087 0 40 BDAB COc1cc(OC)c(CCN)cc1Cl 36181604 XQYZIDMYRIZNLR-UHFFFAOYSA-N 215.680 1.858 0 40 BDAB NCc1cnc(-c2ccccc2F)nc1 71508567 MHIFGNJRIGQNOC-UHFFFAOYSA-N 203.220 1.741 0 40 BDAB COC[C@H]1CN(Cc2cncs2)C[C@@H](C)O1 188360003 SCFXSQIDWXEZRK-NXEZZACHSA-N 242.344 1.379 0 40 BDAB CCN1CCN(c2cc(C)c(C=O)cn2)CC1 72223617 UQGXDYGCFYCMHG-UHFFFAOYSA-N 233.315 1.344 0 40 BDAB Cc1cc(C)cc(O[C@@H]2COC[C@H]2O)c1 687950890 SRZRJVIYLDIKAY-VXGBXAGGSA-N 208.257 1.442 0 40 BDAB C=C(C(=O)OC)N(C)C(=O)OC(C)(C)C 38867373 PSRPUVSPQIFABF-UHFFFAOYSA-N 215.249 1.540 0 40 BDAB COC(=O)[C@H](C)CO[C@@H]1CCCCO1 34100894 LDQFGTRJWJHKMF-RKDXNWHRSA-N 202.250 1.339 0 40 BDAB O=C(N[C@@H](CO)c1ccccc1)c1ccncc1 62998778 UOCKPARDXVIKAK-ZDUSSCGKSA-N 242.278 1.545 0 40 BDAB CCCc1cc(=O)[nH]c(-c2cnccn2)n1 37415581 ZYUDUTCEQFIDOI-UHFFFAOYSA-N 216.244 1.179 0 40 BDAB Cc1cc(=O)[nH]cc1CNC(=O)OC(C)(C)C 72223754 KBPPLTPMAMQSFV-UHFFFAOYSA-N 238.287 1.708 0 40 BDAB Cn1ccnc1CN1CCC[C@@H]1c1ccncn1 72357323 DEOKCSOYCYIXEP-GFCCVEGCSA-N 243.314 1.547 0 40 BDAB COC(=O)N(C)S(=O)(=O)c1ccc(C)cc1 77303493 HNFZTGPTWQRQQX-UHFFFAOYSA-N 243.284 1.382 0 40 BDAB in-vitro O=C(c1c[nH]nc1[C@H]1CCCNC1)N1CCCC1 72345680 HSTRQNCIFVTFCY-JTQLQIEISA-N 248.330 1.113 0 40 BDAB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1N 218421172 UGVPEMRDHWBYLJ-IVZWLZJFSA-N 245.731 1.178 0 40 BDAB CCOC(=O)[C@H](N)[C@H](O)c1ccc(Cl)cc1 85274691 JPICESXBDBFKHF-NXEZZACHSA-N 243.690 1.264 0 40 BDAB N[C@H](Cc1ccoc1C(F)(F)F)C(=O)O 85388984 ZBJSHEAOPQSEHR-RXMQYKEDSA-N 223.150 1.253 0 40 BDAB COc1ccc(OC)c(N(C)CC(=O)O)c1 49819941 VVPSIXHDATZWGV-UHFFFAOYSA-N 225.244 1.225 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)c1ccno1 44443800 HAORJCKSBIHSID-MRVPVSSYSA-N 220.228 1.629 0 40 BDAB Cc1ccc(-n2ncc3c(NN)ncnc32)cc1 40217212 GVPJRVBQDVTETN-UHFFFAOYSA-N 240.270 1.410 0 40 BDAB CCNC(=O)Nc1ccc(N2CCCC2)nc1 48085092 OLVKRASIHQUPPJ-UHFFFAOYSA-N 234.303 1.823 0 40 BDAB CCCn1cc(Cl)nc(Cl)c1=O 95096576 HRAFLPIJOCDPTI-UHFFFAOYSA-N 207.060 1.960 0 40 BDAB Cc1cc(=O)[nH]c([C@@H](C)Sc2cnccn2)n1 95425979 FXAWCXMVXVRRLE-MRVPVSSYSA-N 248.311 1.722 0 40 BDAB O=c1[nH]cnc2c1[C@H](c1ccccc1F)CN2 96517546 LLVGLTABOCDVDB-QMMMGPOBSA-N 231.230 1.466 0 40 BDAB CCN1CCC2(C1)CN(C(=O)CC1CC1)C2 96070921 CHXFSRLNNZXCCC-UHFFFAOYSA-N 222.332 1.341 0 40 BDAB CC(=O)N1CC[C@@H](Oc2ccccc2)C1 95397279 PZMVBQHKOOZMMH-GFCCVEGCSA-N 205.257 1.686 0 40 BDAB Cc1ccc(C)c(CC(=O)Nc2ncnn2C)c1 98020406 MCBSLMJXMQPFGQ-UHFFFAOYSA-N 244.298 1.613 0 40 BDAB CC1(C)CCC(CNC(=O)NCCO)CC1 96485477 USGVICXUHOJDRX-UHFFFAOYSA-N 228.336 1.494 0 40 BDAB CC(C)Cn1cc(-c2n[nH]cc2C(=O)O)cn1 575410789 JBFQMZAXUYISCC-UHFFFAOYSA-N 234.259 1.627 0 40 BDAB C/C=C(\C)C(=O)NCc1cc(C(=O)O)c(C)o1 585135280 FLKJFIBPIHZDLO-QPJJXVBHSA-N 237.255 1.869 0 40 BDAB Cc1cnc(NC(=O)C2(C(F)F)CC2)nc1 843565026 MXADNKKCBYXIAL-UHFFFAOYSA-N 227.214 1.769 0 40 BDAB CCN(CC(=O)O)C(=O)[C@@H]1COc2ccccc21 70390833 GHGZWALOQNKEQD-SNVBAGLBSA-N 249.266 1.096 0 40 BDAB COc1cccc2c(=O)c(C=O)coc12 34469741 CKEDZWWMONCZLW-UHFFFAOYSA-N 204.181 1.614 0 40 BDAB CC(C)CN[C@@]12CCCC[C@@H]1NC(=O)C2 898462287 HMIPUJOHZNYCBY-CMPLNLGQSA-N 210.321 1.433 0 40 BDAB Cc1nc(CN2CC[C@@H]2C(F)F)[nH]c1C 895431862 RCEJGWAQADEOMP-MRVPVSSYSA-N 215.247 1.866 0 40 BDAB Cc1n[nH]cc1CN[C@@H]1CCN2CCCC[C@H]12 36997033 DOAGEVJWXYLRKG-CHWSQXEVSA-N 234.347 1.435 0 40 BDAB Nc1cccc(OCC(=O)OCC(F)(F)F)c1 41099232 KPVAAOVXOOVZCG-UHFFFAOYSA-N 249.188 1.753 0 40 BDAB CC(C)NS(=O)(=O)C1CCCCC1 82720503 APSBRUADBSNINC-UHFFFAOYSA-N 205.323 1.647 0 40 BDAB CC(C)(C)OC(=O)N1C=CC[C@H]1C(=O)O 84249945 BGAMGLYMXSMZPL-ZETCQYMHSA-N 213.233 1.594 0 40 BDAB N[C@@H]1CCC[C@H]1Oc1cc(C2CC2)ncn1 710097257 WBYXHIDDPRPMLY-MWLCHTKSSA-N 219.288 1.613 0 40 BDAB O=C(C1CCCCC1)N1C[C@H]2[C@@H](O)CC[C@H]2C1 96054548 GLJBZCUQDTWCNL-XQQFMLRXSA-N 237.343 1.796 0 40 BDAB [O]C1=C(NC(=O)OCc2ccccc2)CCO1 1560403731 JVUBISAKEFSDQD-UHFFFAOYSA-N 234.231 1.933 0 40 BDAB COc1ccc(NC(=O)CSCCO)cc1 5018216 ILQWVPUDPREMDG-UHFFFAOYSA-N 241.312 1.359 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1ccc(F)cc1 11958385 PAPWYTFAEIVJJH-NSHDSACASA-N 224.279 1.425 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1ccccc1Cl 12647881 AJMJRXURHMABKG-JTQLQIEISA-N 241.674 1.992 0 40 BDAB Nc1cc(-c2ccc(Cl)cc2)n[nH]c1=O 19949679 JNLWBWXNDQKMQA-UHFFFAOYSA-N 221.647 1.673 0 40 BDAB O=Cc1cccc(OCC2OCCO2)c1 15041967 WEYUEHTZQZGAHE-UHFFFAOYSA-N 208.213 1.251 0 40 BDAB C[C@@H]1c2ccccc2N[C@@H]2CNC(=O)[C@@H]21 36379592 VWIRWASLWCIGMZ-AVPPRXQKSA-N 202.257 1.330 0 40 BDAB in-vitro COc1ccc(CC(=O)NC(C)C)cc1OC 5381097 RKFGIAPIFZPSKI-UHFFFAOYSA-N 237.299 1.771 0 40 BDAB CCN(Cc1cncs1)[C@H](C)CN(C)C 225603109 NNOJWZHXWMGVQV-SNVBAGLBSA-N 227.377 1.915 0 40 BDAB CNCCOc1cc(Cl)ccc1C(=O)OC 2037873571 XEHDMVMEOVNPTI-UHFFFAOYSA-N 243.690 1.725 0 40 BDAB COC(=O)Nc1cc2c(cc1C(C)=O)OCO2 4769775 GUDUATNRVBHNHN-UHFFFAOYSA-N 237.211 1.796 0 40 BDAB O[C@H]1CC[C@@H]1Nc1ncnc2cc(F)ccc12 585297795 KLAAOPHNRYHKNU-ONGXEEELSA-N 233.246 1.704 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H]1CCOC1 22013969 UKIWAWYDWRFUKS-HTQZYQBOSA-N 245.275 1.001 0 40 BDAB NCCn1c(C2CC2)nc2ccccc21 20223147 UKYQOEISFNOFKG-UHFFFAOYSA-N 201.273 1.872 0 40 BDAB C[C@H]1CN(C(=O)CCc2cccs2)CCO1 40670712 YEZAIQPDSSLTOU-JTQLQIEISA-N 239.340 1.928 0 40 BDAB COC(=O)/C=C/C(=O)Nc1ccccc1F 386816 UKMLTVKTTWVFOW-VOTSOKGWSA-N 223.203 1.493 0 40 BDAB Cc1cccc(NC(=O)Cn2cccn2)n1 32893591 PQOFGKYOTNGROR-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB COc1cccc([C@H](CC(=O)O)NC(C)=O)c1 41278127 MFYSRAMFENHIJW-NSHDSACASA-N 237.255 1.347 0 40 BDAB O=C(O)CN(C(=O)/C=C/c1cccnc1)C1CC1 37588883 JCRFHZJCBFAQJZ-ZZXKWVIFSA-N 246.266 1.170 0 40 BDAB COc1ccc(COC(=O)c2ccon2)cn1 78949400 FVMDOAVZOGHZDS-UHFFFAOYSA-N 234.211 1.435 0 40 BDAB CCOC(=O)[C@@]1([C@H](C)CC(C)=O)CCCC1=O 1714662 RZWROTDARPJDJV-NOZJJQNGSA-N 240.299 1.904 0 40 BDAB O=C(NCc1cccnc1)c1cc(C2CC2)on1 2497931 TWFVZQASQVMXHV-UHFFFAOYSA-N 243.266 1.877 0 40 BDAB CCC(=O)NCCc1cn2ccccc2n1 23319337 AARYPXIQTRPFGC-UHFFFAOYSA-N 217.272 1.403 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CN)C1CCC1 87585330 PAPCNNLOLIHVLC-VIFPVBQESA-N 214.309 1.639 0 40 BDAB Cc1c(C)n(CCCN(C)C)c2ncnc(N)c12 6660303 VFORCWNNHXECFM-UHFFFAOYSA-N 247.346 1.582 0 40 BDAB COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]3C=C[C@@H]32)[C@@H]1C(=O)OC 100927643 TZIBSCPYGCMVKB-URIQBSJHSA-N 248.278 1.183 0 40 BDAB CCOC(=O)Cc1c[nH]c2cccc(O)c12 1509534 YEOTXIGAXFKCGF-UHFFFAOYSA-N 219.240 1.979 0 40 BDAB Clc1n[n+]2cn[nH]c2c2ccccc12 101425188 BSXQUTKJCQAPNE-UHFFFAOYSA-O 205.628 1.350 0 40 BDAB Cc1cccc(C(=O)N[C@H](C(=O)O)C(C)C)c1 3220750 HODWPRQQRJVYGG-NSHDSACASA-N 235.283 1.834 0 40 BDAB in-vitro CNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9336932 MTOJAMUWZJRJED-UHFFFAOYSA-N 249.238 1.043 0 40 BDAB COC1CCN(C(=O)c2ccsc2)CC1 44892121 BFTMJCQGROPVAF-UHFFFAOYSA-N 225.313 1.999 0 40 BDAB Cc1nc(CC(=O)NCc2cccnc2)cs1 48366593 STWRXMIAKYTXBI-UHFFFAOYSA-N 247.323 1.705 0 40 BDAB COc1ccc([C@H]2C(=O)NN=C2C)cc1 100407032 ZCCMCFZSUJKOBY-JTQLQIEISA-N 204.229 1.285 0 40 BDAB Cn1ccc(NC(=O)c2cn3ccccc3n2)n1 48708641 YHVXKDFLFCAZHS-UHFFFAOYSA-N 241.254 1.320 0 40 BDAB COCCNC(=O)N1CCC[C@H]1c1ccccn1 48922605 OCOBXMALQWBJAF-LBPRGKRZSA-N 249.314 1.575 0 40 BDAB C[C@@H](c1ccccc1)N1C(=O)CNC1=S 13747860 NHVXKWOZASEKOR-QMMMGPOBSA-N 220.297 1.464 0 40 BDAB CNS(=O)(=O)c1ccc(CC(C)C)cc1 13948956 YEYBNUFJLYSBPZ-UHFFFAOYSA-N 227.329 1.793 0 40 BDAB O=C(NCc1cccs1)C(F)(F)F 6334837 OURABVDFOPRXPQ-UHFFFAOYSA-N 209.192 1.927 0 40 BDAB COc1ccccc1-n1nnc(CN)c1C 62247622 VVRYLCSOHKADRQ-UHFFFAOYSA-N 218.260 1.043 0 40 BDAB CN1C(=O)/C(=C/c2cccc(O)c2)N=C1S 5967982 IXCZSCPVERFPHQ-TWGQIWQCSA-N 234.280 1.491 0 40 BDAB COC(=O)CSc1ccc(NC(C)=O)cc1 15445222 HJIDSGRBIPIGQI-UHFFFAOYSA-N 239.296 1.910 0 40 BDAB CNC(=O)CSc1nc(C)cs1 7195754 YCRFHPMNGSXXOO-UHFFFAOYSA-N 202.304 1.290 0 40 BDAB COCc1nnc2sc(-c3cccnc3)nn12 8392483 VRJYKQVGHDOBAK-UHFFFAOYSA-N 247.283 1.394 0 40 BDAB COc1ccc(C[C@H](CN)C(=O)O)cc1F 82352348 LXDGRAGWOMLGQE-MRVPVSSYSA-N 227.235 1.036 0 40 BDAB Cc1ccc(-n2cc3cnnc(O)c3n2)cc1 20272330 GRBMURYEHWIETE-UHFFFAOYSA-N 226.239 1.830 0 40 BDAB Cc1cc(C(C)C)nc(N2CCNCC2)n1 70952132 ZJJGOXARTLFJHY-UHFFFAOYSA-N 220.320 1.318 0 40 BDAB in-vitro O=C(O)[C@@H]1CCCN(C(=O)c2ccccn2)C1 21952678 JYSSUXMJWSBYLQ-SECBINFHSA-N 234.255 1.018 0 40 BDAB COc1ccc(Cn2nnnc2C)cc1F 95965623 DFGDJQWFUKQMBM-UHFFFAOYSA-N 222.223 1.178 0 40 BDAB O=C1N[C@@H](C(=O)N2CCc3ccccc32)CS1 89861247 GNIZLPHJFKZIDN-SECBINFHSA-N 248.307 1.401 0 40 BDAB COCCOC[C@@H]1CCN(CC(F)F)C1 75952612 WIJKOHCDFKWPFK-SECBINFHSA-N 223.263 1.236 0 40 BDAB CCn1nc(N)cc1CN(C)CC(F)F 408717014 UVRDOXWFVPFVTF-UHFFFAOYSA-N 218.251 1.182 0 40 BDAB CCOC(=O)[C@H](N)c1cccc(OCC)c1 33407663 GRWMGGLSOKMMBS-LLVKDONJSA-N 223.272 1.648 0 40 BDAB C[C@H](N)CONC(=O)c1cc2ccccc2n1C 1522046144 SIWFAJHRBMBJBK-VIFPVBQESA-N 247.298 1.187 0 40 BDAB Cc1cc(F)ccc1-n1cc(CCO)nn1 52221318 RZOASKWRWXZWOJ-UHFFFAOYSA-N 221.235 1.250 0 40 BDAB COCc1noc(CN2C3CCC2CC3)n1 537520838 MUMDRGFGNQZPKZ-UHFFFAOYSA-N 223.276 1.343 0 40 BDAB CS(=O)(=O)C[C@@H](CO)C1CCCCC1 217762792 NJPGHIHMHQQWOI-SNVBAGLBSA-N 220.334 1.220 0 40 BDAB CC(=O)N1CCCC[C@@H]1CN(CCN)C(C)C 79405669 HLJYOUKTESSKJS-CYBMUJFWSA-N 241.379 1.057 0 40 BDAB CCN(Cc1ccc(C)cc1)C(=O)CN 76583754 CPOMSUSBZFJEOX-UHFFFAOYSA-N 206.289 1.302 0 40 BDAB Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)O)O2 32500628 GRLHKEFUJXAGOA-NSHDSACASA-N 221.212 1.169 0 40 BDAB Cc1ccc(Br)c2ncnn12 38538076 GJYMVROKAQXEKG-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB COc1cc(OCC(F)F)ccc1N 72209415 ODWUYCCMCCGIOD-UHFFFAOYSA-N 203.188 1.921 0 40 BDAB Cc1nnc(N(C)C(=O)c2ccno2)s1 72373453 VNWVOHZLVOFDCN-UHFFFAOYSA-N 224.245 1.111 0 40 BDAB CCC[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1C 36872892 GRXIWBAKFQTJIP-GARJFASQSA-N 212.337 1.809 0 40 BDAB C[C@@]1(C(=O)O)CC(c2ccc3c(c2)OCO3)=NO1 71981021 QFBPGFHIOFCYBM-LBPRGKRZSA-N 249.222 1.383 0 40 BDAB C[C@@H](N)c1ccc(N2CCNC2=O)cc1 83684233 UDTMKONXEDVPDH-MRVPVSSYSA-N 205.261 1.236 0 40 BDAB COc1ccc(S[C@H](C)C(N)=O)cc1OC 44844066 KGMZEVPGFDLRKN-SSDOTTSWSA-N 241.312 1.670 0 40 BDAB CNC(=O)NC(=O)[C@H](C)SCC(C)(C)C 225640282 ARPSKBLRIQGKJO-ZETCQYMHSA-N 232.349 1.610 0 40 BDAB COC(=O)Cn1cnc(-c2cccc(C)c2)n1 85385413 LQKOQPYNCPDAMR-UHFFFAOYSA-N 231.255 1.427 0 40 BDAB Nc1ccc(CCN2CCCC2)cc1N 95628509 BHTQTSYDDIWUGY-UHFFFAOYSA-N 205.305 1.489 0 40 BDAB C[C@H]1NCCn2c(COc3cccnc3)cnc21 96207049 WSVRXJRDXQQRHI-SNVBAGLBSA-N 244.298 1.521 0 40 BDAB COC(=O)/C(Br)=C1\CCCO1 90512539 XFBFBSCUULNOJG-WAYWQWQTSA-N 221.050 1.576 0 40 BDAB Brc1cnc(NC2COC2)nc1 95704838 KXQASTWVGVPICD-UHFFFAOYSA-N 230.065 1.050 0 40 BDAB CC(C)(C)OCC(=O)Nc1cnccn1 97379841 RHRKLVDYHXZJOS-UHFFFAOYSA-N 209.249 1.230 0 40 BDAB CN(C(=O)[C@H]1CCCN1C)[C@H]1CCSC1 335746855 UKRGFEGURSDRFS-VHSXEESVSA-N 228.361 1.045 0 40 BDAB C[C@H]([C@@H](N)c1ccccc1F)S(C)(=O)=O 96524786 QXIPBQJHLJBOJM-GMSGAONNSA-N 231.292 1.259 0 40 BDAB CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccoc1 96081176 IEYZUUNCLCAFFI-WDEREUQCSA-N 220.272 1.085 0 40 BDAB CCn1ncc(C)c1CNc1cnn(C)c1 256055179 ZOSWWGMZUUMJCA-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CC1(C)CC(C)(C)[C@@H](C(=O)O)OC1=O 256049570 AMDITYILONZJTE-ZCFIWIBFSA-N 200.234 1.439 0 40 BDAB F[C@H]1CN(c2ccnc(C3CC3)n2)C[C@H]1F 295072371 WNDLNAMYTBXHQO-DTORHVGOSA-N 225.242 1.850 0 40 BDAB FC(F)c1cc(NC2CSC2)ncn1 724653631 LDUIQYVSNLGODA-UHFFFAOYSA-N 217.244 1.942 0 40 BDAB CCN(CC)C(=O)[C@H](NC(C)=O)C(C)C 68195785 GPTYVEGMEBBEGW-SNVBAGLBSA-N 214.309 1.016 0 40 BDAB COC[C@@H](C)NC(=O)C1(c2ccccc2)CC1 40461317 DGSCLDGWYLTWKJ-LLVKDONJSA-N 233.311 1.869 0 40 BDAB CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1 40495110 UGLZXXQWUNKOTA-UHFFFAOYSA-N 236.271 1.556 0 40 BDAB in-vitro COCCNC(=S)N[C@H]1CCCC[C@@H]1C 13822406 DBEVOLKDODSPSD-UWVGGRQHSA-N 230.377 1.676 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(CN)CC1 261508965 YRHNMYALVMKKRW-ZWNOBZJWSA-N 240.347 1.982 0 40 BDAB COC(=O)NC[C@@H](CCSC)OC 1775968508 OYRRGFRSJSASGD-SSDOTTSWSA-N 207.295 1.111 0 40 BDAB C[C@@H](C(=O)O)[C@@H]1Nc2ccccc2NC1=O 5357741 GBZUOJQTBDVDKV-MUWHJKNJSA-N 220.228 1.140 0 40 BDAB Cc1ccnc(NC(=S)NC(C)C)n1 13786249 FTQKQWAWVKVPPW-UHFFFAOYSA-N 210.306 1.480 0 40 BDAB Fc1ccc(CN2C[C@H]3C[C@@H]2CN3)c(F)c1 19796110 KETXFVZMEXESPO-GHMZBOCLSA-N 224.254 1.511 0 40 BDAB CSc1nc(C)cc(=NCc2ncccn2)[nH]1 1889093101 YWDDMELWDQLEJR-UHFFFAOYSA-N 247.327 1.331 0 40 BDAB C/C(=C/C(=C\c1ccco1)C(=O)O)C(=O)O 5369201 GQZPNTNTSWXQOQ-CGXWXWIYSA-N 222.196 1.779 0 40 BDAB biogenic COc1ccc2[nH]cc(CCNN)c2c1 19172747 CFSISGDYEZEMMG-UHFFFAOYSA-N 205.261 1.182 0 40 BDAB COc1cc2c(cc1O)C1=CC(=O)O[C@H]1CC2 14611387 YSIXDHZMGCCQOK-NSHDSACASA-N 232.235 1.656 0 40 BDAB biogenic CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC1(C)C 5839926 OYYZOJAZPUWXIS-NSHDSACASA-N 229.276 1.764 0 40 BDAB COC(=O)C(=CCC(C)C)C(=O)OC 1713978 VMKTWDDHIHCHFX-UHFFFAOYSA-N 200.234 1.305 0 40 BDAB CCn1ccc(NC(=O)c2cccnc2)n1 27929722 VMTPRQQLFVVSNQ-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB O=C([C@H]1CC12CCCC2)N1C[C@@H]2C[C@H]1CN2 638913596 WLRUETVGDIKCBZ-GARJFASQSA-N 220.316 1.139 0 40 BDAB Fc1ccc(CN[C@@H]2COC[C@@H]2F)c(F)c1 585158519 FMYFBMWIHXQUKZ-WDEREUQCSA-N 231.217 1.791 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C(=O)O)[C@H]21 57218850 YYPAAJPKVQFPKB-FXQIFTODSA-N 227.260 1.326 0 40 BDAB CC1(C)CC(=O)c2cc3c(O)n[nH]c3nc2C1 10339448 ISNNSQCICFGDFT-UHFFFAOYSA-N 231.255 1.819 0 40 BDAB O=S1(=O)CCN(C2CCCCCC2)CC1 20219001 IGIVOANMHFKZPX-UHFFFAOYSA-N 231.361 1.440 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)NC1CCCC1)C(=O)O 544189 KKOORKMAXSGAOU-SCZZXKLOSA-N 242.319 1.728 0 40 BDAB biogenic CCN(CC)c1ccccc1S(=O)(=O)O 1587905 XIBBLFMAVGCPRW-UHFFFAOYSA-N 229.301 1.780 0 40 BDAB O=S(=O)(NO)c1ccc(Cl)cc1 1607221 IODSZLVGIASSTE-UHFFFAOYSA-N 207.638 1.008 0 40 BDAB CO[C@H]1C[C@@H]2OC3(CCCCC3)O[C@@H]2CO1 1713175 GNHPQQIRKCZYCY-HBNTYKKESA-N 228.288 1.824 0 40 BDAB COc1cc(Cl)ccc1CC(=O)O 34344371 UXJIWCMQVOEXTG-UHFFFAOYSA-N 200.621 1.976 0 40 BDAB CC(C)c1c(N)c(=O)n(-c2ccccc2)n1C 12505760 KFIPHSKGODIRPV-UHFFFAOYSA-N 231.299 1.882 0 40 BDAB in-vitro COC(=O)c1[nH]c2ccc(F)cc2c1NC=O 8378120 DOTLPZZAXVGWCR-UHFFFAOYSA-N 236.202 1.662 0 40 BDAB Cc1cscc1C(=O)NCCc1cncn1C 97108846 MEZFMPWYAUSEBB-UHFFFAOYSA-N 249.339 1.763 0 40 BDAB S=c1[nH]nc(N2CCCC2)n1C1CC1 12505170 FPEBYXHAQDRANF-UHFFFAOYSA-N 210.306 1.876 0 40 BDAB in-vitro O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCC1(CO)CC1 107522244 VJMCUWSHALQCDD-SRVKXCTJSA-N 237.343 1.701 0 40 BDAB CN(C)CCOC(=O)COc1ccc(F)cc1 1855818 LUNCUCCYIKPZIY-UHFFFAOYSA-N 241.262 1.309 0 40 BDAB Cc1nn(CCC(=O)N(C)C)c2ccccc12 57280028 PIQSEDSWJZTWRG-UHFFFAOYSA-N 231.299 1.823 0 40 BDAB CC[C@H](C)NC(=O)c1cnn2cccnc12 44595793 YWTVWHGHDWJBES-QMMMGPOBSA-N 218.260 1.258 0 40 BDAB COc1ccc(C[C@@H]2CCNC2)cc1OC 57951954 PWSSKURTVMWSOJ-NSHDSACASA-N 221.300 1.856 0 40 BDAB CCCCC(=O)N1CC2(C1)OCC[C@@H]2COC 306123663 ATINQFSVAAAHGC-LLVKDONJSA-N 241.331 1.441 0 40 BDAB CC(C)(C)C(=O)NCCc1cscn1 36103934 CLRCOILTLVDBMG-UHFFFAOYSA-N 212.318 1.848 0 40 BDAB CC[C@H](C)[C@H](N)CN(C)C1CCN(C)CC1 20073303 WOLISEURCOIINU-WCQYABFASA-N 227.396 1.386 0 40 BDAB Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1 3357532 CPZYFGGPLGVKHE-UHFFFAOYSA-N 235.268 1.392 0 40 BDAB O=C(Nc1ccc(F)cc1)c1ccc[nH]c1=O 11595490 JCKDFUZFSKZSQI-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB Cc1cc(C)cc(N2CC[C@@H](C(=O)O)C2=O)c1 11890873 BSPQNSXDZAYSLO-LLVKDONJSA-N 233.267 1.741 0 40 BDAB in-vitro NC(=O)CN1CCCC[C@H]1Cc1ccccc1 60374337 WDLQKODZVNQYKG-ZDUSSCGKSA-N 232.327 1.569 0 40 BDAB C[C@](CN)(Cc1ccccc1F)C(=O)O 11979455 XGXXNEANXCKZRT-LLVKDONJSA-N 211.236 1.418 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)NCC(F)(F)F 46915268 SOIXNNQARGJZOD-UHFFFAOYSA-N 236.197 1.710 0 40 BDAB C[C@@H](O)[C@@H]1CCN(Cc2ccccc2)C1 82930908 ANQRCZQKWVDTIB-DGCLKSJQSA-N 205.301 1.889 0 40 BDAB in-vitro Cc1nn(-c2ccccc2)nc1C(=O)NC1CC1 12919766 HFGUCJLULWAFLK-UHFFFAOYSA-N 242.282 1.468 0 40 BDAB C[C@H](NC(=O)Cn1cccn1)c1cccnc1 65422736 RRZYGVVYMAANJF-JTQLQIEISA-N 230.271 1.156 0 40 BDAB Cc1ccccc1CC(=O)N[C@@H]1CNCC[C@H]1C 71412701 WLDZWTJFPVHMHO-TZMCWYRMSA-N 246.354 1.652 0 40 BDAB c1cnc(NCc2ccc3c(c2)OCO3)cn1 14095046 DXLIGIQZDIVXTR-UHFFFAOYSA-N 229.239 1.817 0 40 BDAB COc1ccnc(N(C)Cc2ccco2)n1 65606423 SOQVGYUHNVCFKI-UHFFFAOYSA-N 219.244 1.715 0 40 BDAB c1cnc2c(O[C@@H]3CCNC3)cccc2c1 14632273 OYPNCTYUXIJFQM-LLVKDONJSA-N 214.268 1.976 0 40 BDAB in-vitro CCOc1ccccc1O[C@@H]1CCNC1 14632114 QRUULZANXZNLHG-SNVBAGLBSA-N 207.273 1.826 0 40 BDAB O=C(CSC(=S)N1CCCC1)NC1CC1 72806980 OYJBKCQKAYVHFJ-UHFFFAOYSA-N 244.385 1.379 0 40 BDAB NC(=O)c1ccnc(N2CC[C@@H]3CCCC[C@@H]32)c1 80972536 JOSXZLDHAXZBDW-JQWIXIFHSA-N 245.326 1.949 0 40 BDAB C[C@@H](c1ccccc1F)N1CCC[C@H](N)C1=O 70494965 PLGNPJNCJOZJDH-CABZTGNLSA-N 236.290 1.836 0 40 BDAB in-vitro CC[C@H](C)C(=O)N[C@H](C(=O)O)[C@H](C)CC 19259533 QJLZYNXRYSLEOV-VGMNWLOBSA-N 215.293 1.648 0 40 BDAB O=C(O)c1cc(Br)nc2n[nH]cc12 96877738 CAJCITHGSUERSS-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB CCC(=O)N1CC[C@H](NC2CCSCC2)C1 98020400 DSKWGKWTLRJPGE-NSHDSACASA-N 242.388 1.483 0 40 BDAB O=C(NCc1ncc[nH]1)c1nc2ccccc2[nH]1 97021615 VEYVLDQLRHLSRB-UHFFFAOYSA-N 241.254 1.216 0 40 BDAB NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 9995903 ZNOQEHIZAYLOGF-SNVBAGLBSA-N 247.298 1.416 0 40 BDAB OC[C@@H](O)CSCc1noc2c1CCCC2 89819195 DNSHXHFQRWPHFI-MRVPVSSYSA-N 243.328 1.140 0 40 BDAB COC(=O)[C@@]1(C)CC[C@H](C(N)=O)C1(C)C 26441467 IHOLDZAXENPQEA-RDDDGLTNSA-N 213.277 1.087 0 40 BDAB Cc1oc(Br)c(C(=O)O)c1C(=O)O 26506901 NNAFTFQLZSTAPS-UHFFFAOYSA-N 249.016 1.747 0 40 BDAB Nc1nc(C2=Cc3ccccc3OC2)no1 62716598 SLGGQXLQTBVYKA-UHFFFAOYSA-N 215.212 1.585 0 40 BDAB O=c1ccc2cc3c(c(O)c2o1)OCC3 6091637 GWDMSCZQYHAETO-UHFFFAOYSA-N 204.181 1.434 0 40 BDAB biogenic CN[C@@H]1CCCN(c2nc(C)cc(Cl)n2)C1 72203748 QOZZNROSMTVLFV-SECBINFHSA-N 240.738 1.627 0 40 BDAB COc1ccc(CN[C@H]2CCC[C@@H]2O)cn1 62070739 DVSAWAQGAUGMMN-QWRGUYRKSA-N 222.288 1.093 0 40 BDAB O[C@@H]1CCN2CCc3ccccc3[C@H]2C1 216808260 QMCKKUCKZKOOOF-DGCLKSJQSA-N 203.285 1.741 0 40 BDAB COc1ccc(O)c(NC(=S)NC(C)=O)c1 37089044 DQPLEOOAOMBBEU-UHFFFAOYSA-N 240.284 1.234 0 40 BDAB Cc1cc(N(C)C)nc([C@H]2CCCN(C)C2)n1 72381301 ZHRWRJLSTAJRJT-NSHDSACASA-N 234.347 1.660 0 40 BDAB CN(C)C(=O)[C@H]1Cc2cc(Cl)ccc2N1 217551301 QOENVUXDPBFCPJ-SNVBAGLBSA-N 224.691 1.765 0 40 BDAB CCN(CC)CCCNC[C@H](C)C(=O)OC 35133631 BVRODSRQGJBALS-NSHDSACASA-N 230.352 1.117 0 40 BDAB CCOc1cc(Cl)nc([S@](C)=O)n1 72194586 FYIAPGSVAJFRDH-CYBMUJFWSA-N 220.681 1.266 0 40 BDAB Cn1ccnc1C(=O)N1CCC[C@@H]1c1cc[nH]n1 72382074 KAFRPIXACSBODG-SNVBAGLBSA-N 245.286 1.121 0 40 BDAB CCOC(=O)C(F)(F)[S@](=O)C(C)(C)C 217573837 KEFZNKGVCMJKGU-CQSZACIVSA-N 228.260 1.690 0 40 BDAB N[C@H](C(=O)O)c1ccc(O)c(Br)c1 72196617 UIEIWONPBWLZGX-ZETCQYMHSA-N 246.060 1.239 0 40 BDAB COCC(=O)c1cc(F)c(F)c(OC)c1 43504786 DPAABHGQEYBPKY-UHFFFAOYSA-N 216.183 1.803 0 40 BDAB CC(=O)c1ccc([C@@H]2CNC(=O)C2)c(F)c1 199776243 ZTYORUKZCDNMMR-VIFPVBQESA-N 221.231 1.632 0 40 BDAB Cc1ccc(-n2cc(C(N)=O)cn2)cc1 135896309 GIVMFIJTANBUSN-UHFFFAOYSA-N 201.229 1.280 0 40 BDAB Cc1ccc(CN[C@H]2CCCNC2)cc1 95067836 RGCSVCJROHGGOU-ZDUSSCGKSA-N 204.317 1.837 0 40 BDAB CN(CCN)Cc1cccc(Br)c1 96319879 KDFMZMOEZVLHKX-UHFFFAOYSA-N 243.148 1.840 0 40 BDAB COC(=O)c1cc(Cl)c(OC)nc1C=O 96511181 IDQYUFRUQXIHLE-UHFFFAOYSA-N 229.619 1.343 0 40 BDAB Cc1nn(C(C)(C)C)c(=O)n1CCn1cccn1 97371728 KCTCEGGAGLMPEW-UHFFFAOYSA-N 249.318 1.005 0 40 BDAB Cc1ccc(CO)c(OCC(=O)O)c1C 95094787 OQGSTGNZJSIRHY-UHFFFAOYSA-N 210.229 1.259 0 40 BDAB O=C(O)C[C@@H](NCC1CCCCC1)C(=O)O 95863246 LRHRBICYYGCKLQ-SECBINFHSA-N 229.276 1.084 0 40 BDAB O=C(O)[C@@H]1CCN(c2cc(Cl)ncn2)C1 96515928 QRTKHZRBWSVSOX-ZCFIWIBFSA-N 227.651 1.041 0 40 BDAB O=S(=O)(NC[C@H]1CO1)c1ccc(Cl)cc1 95096947 KCIXLEGIMVPZML-QMMMGPOBSA-N 247.703 1.017 0 40 BDAB Oc1ncnc2c(OC3CCC3)ccnc12 253536027 DJJAHDHXEPRQKS-UHFFFAOYSA-N 217.228 1.662 0 40 BDAB CCCn1ccc(CNCc2cc(C)nn2C)n1 256051046 HMNMRTCZHYXBHD-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CCOC[C@H]1CN(CC2CC2)Cc2ccnn21 253383493 LTZFAAQYFIPZDS-CYBMUJFWSA-N 235.331 1.686 0 40 BDAB Cc1c[nH]c([C@@H]2CCN(c3ccnc(C)n3)C2)n1 257205712 BAIDXHDMFXGYAZ-LLVKDONJSA-N 243.314 1.810 0 40 BDAB CSc1nccc(=NCc2ncccn2)[nH]1 1889098477 VDVQCFHPOZBZLF-UHFFFAOYSA-N 233.300 1.023 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3C[C@H]2CS3)cn1 575616025 LYELSYGAIKNUOX-WDEREUQCSA-N 234.324 1.720 0 40 BDAB C[C@H]1CN(C(=N)C(F)(F)F)C[C@@H](C)N1 725325679 AGDWXLMFJKFXKD-OLQVQODUSA-N 209.215 1.208 0 40 BDAB Cc1cccc(-c2nn(C)c(=O)n2C)c1Cl 904843089 GGJLMALNWURYIX-UHFFFAOYSA-N 237.690 1.748 0 40 BDAB CCCCNC(=O)c1nn(CCC)cc1N 685936679 PMQGTBKUWMQOAT-UHFFFAOYSA-N 224.308 1.405 0 40 BDAB O=C(O)[C@@H]1NCC2(CC2)c2ccccc21 685945513 CROYCEIFODGJHQ-SNVBAGLBSA-N 203.241 1.447 0 40 BDAB CC1(C)CN(S(=O)(=O)C2CCC2)[C@H]1C1CC1 882205252 CZZIBEHWBBAMHH-NSHDSACASA-N 243.372 1.989 0 40 BDAB FC(F)(F)C1(C(F)(F)F)CNCCO1 1535640707 TZVCDNGJQWKFCB-UHFFFAOYSA-N 223.116 1.470 0 40 BDAB CCc1nc(NCCCOC)ncc1C(=O)O 75166014 DZURWDZALDFFGM-UHFFFAOYSA-N 239.275 1.186 0 40 BDAB Cc1nnc(Cn2ccc3sccc3c2=O)o1 166445301 OTKMONJXIUKPPT-UHFFFAOYSA-N 247.279 1.803 0 40 BDAB CCNC(=O)[C@@H](C)Nc1nc2ccccc2o1 42337865 UXFRCTGAWDYNKI-MRVPVSSYSA-N 233.271 1.764 0 40 BDAB CCn1nccc1CN(C)Cc1nccn1C 195563212 OKRVLJKAXSDBAY-UHFFFAOYSA-N 233.319 1.269 0 40 BDAB CC(C)COc1cncc(N[C@@H](C)CO)n1 86186503 YQICLVACZOJCPS-VIFPVBQESA-N 225.292 1.304 0 40 BDAB CC(C)N1CC[C@@H](N2CCS[C@@H](C)C2)C1=O 96447045 UFDAGFQYQFIQEE-WDEREUQCSA-N 242.388 1.433 0 40 BDAB CCC(CC)(CNC(=O)C=C(C)C)C(=O)O 97020610 NOOGVIZYMAGXSZ-UHFFFAOYSA-N 227.304 1.960 0 40 BDAB O=C1[C@@H]2CC=CC(=O)N2CCN1C1CCCCC1 19014848 GZNUAWOCSFEDBM-LBPRGKRZSA-N 248.326 1.318 0 40 BDAB Cc1ccccc1Oc1ccc(=O)n(C)n1 1888870064 GFYNDCNOBMPDJK-UHFFFAOYSA-N 216.240 1.881 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(CC)cc1 5184190 IZRDUXTYSQYDSO-UHFFFAOYSA-N 220.272 1.324 0 40 BDAB C[C@@H]1C(=O)N=C(c2ccccc2)N=C1C(=O)O 17303368 MNIFIVUBTJGQLR-ZETCQYMHSA-N 230.223 1.135 0 40 BDAB Cc1cnc([C@@H]2COCCN2Cc2cnc[nH]2)[nH]1 205689282 VAQGEUQXIXPHOS-NSHDSACASA-N 247.302 1.015 0 40 BDAB Cn1nccc1-c1cnc([C@H]2CCCN2)cn1 205681550 MVRYDLOOMHPBTC-SECBINFHSA-N 229.287 1.302 0 40 BDAB CN(C)CCNC(=O)[C@H]1CCc2ccccc2N1 19517652 IGBMADMPTFCCGH-CYBMUJFWSA-N 247.342 1.091 0 40 BDAB in-vitro C[C@H]1C[C@@H]2CN(C(=O)C(C)(C)C)C[C@@H]2O1 2055771547 HFCNKSLQCISVCD-AEJSXWLSSA-N 211.305 1.668 0 40 BDAB COCCOCC(=O)N[C@@H]1CCC[C@H](C)C1 40498922 ZDJNDSNOWOFKTB-WDEREUQCSA-N 229.320 1.344 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1O)c1ccccc1 1765861 YFOYMHATNNPFJC-GHMZBOCLSA-N 205.257 1.330 0 40 BDAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ncccn1 1001329 GLFHVTXLZKMYMA-IUCAKERBSA-N 247.254 1.082 0 40 BDAB C[C@@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12 53167 VKMXVOKRYFRRQV-LDWIPMOCSA-N 228.317 1.007 0 40 BDAB COc1ccc([C@H]2NC(=O)CS2)cc1OC 98918 DKHGYGOTSRVLMZ-NSHDSACASA-N 239.296 1.565 0 40 BDAB CC(C)c1ccc(NC(=S)NN)cc1 1046417 DIUUHEFJHZFQON-UHFFFAOYSA-N 209.318 1.970 0 40 BDAB CC1=NN(C(=O)c2ccccc2)[C@@](C)(O)[C@H]1C 1274425 XJOUCELLURZWSZ-ZANVPECISA-N 232.283 1.863 0 40 BDAB O=C(NCc1ccco1)NC[C@@H]1CCOC1 42309431 NTONWBJQQOLZAC-VIFPVBQESA-N 224.260 1.115 0 40 BDAB C[C@H](c1ccc(Cl)cc1)S(=O)(=O)CCO 78987321 VBEADJCYWVTYGM-MRVPVSSYSA-N 248.731 1.808 0 40 BDAB COCCNC(=O)N[C@H]1c2ccccc2C[C@@H]1C 78984501 MSPHIGNGPQVMKT-GXFFZTMASA-N 248.326 1.866 0 40 BDAB COC(=O)C1(c2cccs2)CCN(C)CC1 1577520 OFPNVACGLZTVKF-UHFFFAOYSA-N 239.340 1.885 0 40 BDAB O=C(COc1ccc(Cl)cc1)OCCO 1693808 XLGZGTFETCSAIJ-UHFFFAOYSA-N 230.647 1.254 0 40 BDAB CCOC(=O)[C@@H](C(=O)OC)[C@@H](C)CC 1713983 IGWULOKWAIOXOF-JGVFFNPUSA-N 202.250 1.385 0 40 BDAB COc1cc2c(cc1OC)[C@@H](CN)OCC2 2535397 DBUACXMTTVEUAH-GFCCVEGCSA-N 223.272 1.276 0 40 BDAB CCOC[C@@H](C)O[C@H](C)COC[C@@H](C)O 4404570 HALDMQJANJMWSY-GMTAPVOTSA-N 220.309 1.214 0 40 BDAB CCOC(=O)c1ncn(-c2ccc(F)cc2)c1N 34929360 LAYQENFSTJMBPA-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB CC[C@@H](C(=O)O)N1CCN(c2ccccn2)CC1 35055806 IMYWOOKZOUHMGZ-NSHDSACASA-N 249.314 1.067 0 40 BDAB CC[C@@H](C)NC(=S)NC[C@H]1CCCN1CC 35185071 BZQMEGHEMKZQNH-GHMZBOCLSA-N 243.420 1.733 0 40 BDAB Cc1[nH]c2ccc(C(=O)N[C@H](C)CO)cc2c1C 35204892 HNVQAJBWXYUFKX-MRVPVSSYSA-N 246.310 1.895 0 40 BDAB CCN(CC)C(=O)CNC(=O)OC(C)(C)C 1613207 ZRZSEPNHPXXTKZ-UHFFFAOYSA-N 230.308 1.380 0 40 BDAB in-vitro C=CC(=O)N1CCO[C@@H](c2ccccc2)C1 37832785 XPMNXKXQUOOADM-GFCCVEGCSA-N 217.268 1.773 0 40 BDAB Cc1cccc(OCCN2CC[C@H](C(=O)O)C2)c1 62133605 IVPNYZHEJMLKIK-LBPRGKRZSA-N 249.310 1.780 0 40 BDAB C1CC(c2nc([C@H]3CCCNC3)no2)C1 62257232 FCSVHMUMDBTIFO-VIFPVBQESA-N 207.277 1.804 0 40 BDAB CCO[C@@H]1C[C@H]2C[C@H]1CN2c1ncccn1 107261943 VXLUDQFBGICAEA-HBNTYKKESA-N 219.288 1.480 0 40 BDAB Cn1cnc(-c2ccc(C(=O)O)cc2)n1 95347553 HBJHBZNXCOTWIO-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB in-vitro COc1cccc(CNCc2cnn(C)c2)c1 2536044 IDLLZCSDDQSOTM-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB N=C(Cc1ccccc1)N1CCOCC1 59925157 DPPDDLQWEAMUSK-UHFFFAOYSA-N 204.273 1.539 0 40 BDAB CCOc1ccc(CC(=O)OC)c(OC)c1 106679849 BQYVHHSRNHJHFO-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB CC[C@H](C)N(C)CCNC(=O)NC1CC1 84721831 KMKHIDHYZBQNGC-VIFPVBQESA-N 213.325 1.178 0 40 BDAB CN(CCO)c1ccc(Br)cc1N 37383176 GEDJRGUUXSSNGZ-UHFFFAOYSA-N 245.120 1.460 0 40 BDAB O=C(c1ccc(=O)[nH]c1)N1CCc2ccccc21 20298592 OJSWPNAOPPLGDR-UHFFFAOYSA-N 240.262 1.578 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CSC[C@@H]2N)C1 306145302 AWEASOFQSKWYED-QMMMGPOBSA-N 244.360 1.298 0 40 BDAB Cn1cc(C(=O)Nc2ccc3c(c2)CCN3)cn1 63187930 SHNOQCLGISUIRX-UHFFFAOYSA-N 242.282 1.640 0 40 BDAB CC(=O)CCc1ccc2c(c1)OCCO2 5179883 QJEXWKZOUGAVJJ-UHFFFAOYSA-N 206.241 1.979 0 40 BDAB in-vitro CCn1cc(C(=O)O[C@@H](C)CSC)cn1 96452572 BWVOSMSJPIVWKL-QMMMGPOBSA-N 228.317 1.811 0 40 BDAB CCOC(CN1CC[C@H](C)[C@H](O)C1)OCC 97161686 KROHTBUACNHGNK-WDEREUQCSA-N 231.336 1.088 0 40 BDAB Cc1cc(CN2CCc3cnc(C)nc3C2)on1 69487669 ZHOREPHUDUCLOP-UHFFFAOYSA-N 244.298 1.640 0 40 BDAB O[C@@H]1CCN(c2nc3cccnc3s2)C1 409423520 SGGZWTOVFPVYOL-SSDOTTSWSA-N 221.285 1.262 0 40 BDAB Cc1ccc(/C=C/C(=O)NC2(CO)CC2)cc1 89626990 RZTNSNVFNOKDOI-VOTSOKGWSA-N 231.295 1.649 0 40 BDAB O=C1C[C@H](C(=O)O)c2cc(F)c(F)cc2N1 62712406 HWAOWUGRDVUJJC-YFKPBYRVSA-N 227.166 1.475 0 40 BDAB CCOc1ccccc1[C@@H]1C[C@@]1(CN)CO 62713349 FOHHAUWFXFOJIL-WCQYABFASA-N 221.300 1.510 0 40 BDAB C[C@@H]1NC(=S)N(c2ccc(O)cc2)C1=O 32778493 JEMSVKHDTNKXPK-LURJTMIESA-N 222.269 1.002 0 40 BDAB CCONC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 36391296 JLBLCAQTKWDQBU-GZMMTYOYSA-N 237.255 1.283 0 40 BDAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCNC1 34103769 IJYPYUPBGKMAPY-JTQLQIEISA-N 245.731 1.476 0 40 BDAB in-vitro CC(=O)NCc1noc(-c2ccc(C)cc2)n1 33704956 SFCKYIKKLLPXHO-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB COc1ccccc1OCC(=O)Nc1cnoc1 75170868 ICBFAIFZTAWPIC-UHFFFAOYSA-N 248.238 1.701 0 40 BDAB CC(=O)N1CC[C@H](c2cc(N(C)C)cc(C)n2)C1 72386360 FSBIFESCFSWAAO-LBPRGKRZSA-N 247.342 1.792 0 40 BDAB COc1ccccc1-c1nn(C)c(N)c1C(=O)O 213617166 IEGCEPSWVIKPFS-UHFFFAOYSA-N 247.254 1.376 0 40 BDAB Nc1cc(C(=O)NC2CCCCC2)[nH]n1 70646770 FKJZIVDNLINBIA-UHFFFAOYSA-N 208.265 1.054 0 40 BDAB CSc1nccc(N2CCC[C@@H](O)C2)n1 72203227 QGRBHTGCPAWUDJ-MRVPVSSYSA-N 225.317 1.160 0 40 BDAB COc1ccc(C(N)=O)c(C(F)(F)F)c1 38529800 PWOYOWADOCFARF-UHFFFAOYSA-N 219.162 1.813 0 40 BDAB O=C1CCC[C@H]1S(=O)(=O)c1ccccc1 38284186 SWYHCAMDCHVDCQ-LLVKDONJSA-N 224.281 1.582 0 40 BDAB CC(C)N(CCO)[C@@H]1CCCC[C@@H]1N(C)C 79406075 FUGWAFHEEDYZQR-QWHCGFSZSA-N 228.380 1.562 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1ccoc1 40488641 CUYSYUSXTJIDKR-UHFFFAOYSA-N 219.244 1.285 0 40 BDAB O=Cc1cc(CN2CCOCC2)ccc1O 222046385 TVVLPRWBKMPDQL-UHFFFAOYSA-N 221.256 1.037 0 40 BDAB CCn1cc(C(=O)O[C@@H](C)Cn2cccn2)cn1 83796084 LRKXGIKETISCKZ-JTQLQIEISA-N 248.286 1.345 0 40 BDAB Cn1cc(C(=O)OC[C@@H]2CCC(C)(C)O2)cn1 190618991 BRXMVDGABRMOQG-JTQLQIEISA-N 238.287 1.535 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC(=O)[C@@H]1C2 225505723 PTEMABXDMQEOQK-YIZRAAEISA-N 225.288 1.879 0 40 BDAB COC(=O)[C@@H]1CC(c2cnc(C(C)C)nc2)=NO1 226078577 PWMJDXJSPCVXMH-JTQLQIEISA-N 249.270 1.266 0 40 BDAB N[C@H](CCO)c1ccc(Cl)c(F)c1 44233196 FEFLEQVGCBGMTC-SECBINFHSA-N 203.644 1.861 0 40 BDAB Oc1ccc(-c2ccnc3ncnn23)cc1 40175414 XUJWLLXCVYEVTN-UHFFFAOYSA-N 212.212 1.497 0 40 BDAB Cc1cccc2c([C@H](O)CCN)c[nH]c12 82380342 FRMBBKDPEDXHGD-LLVKDONJSA-N 204.273 1.859 0 40 BDAB O=C(OCc1ccccc1)N1CC[C@@H]2NCC[C@@H]21 98091342 NRDFHLJYVIKWTL-STQMWFEESA-N 246.310 1.759 0 40 BDAB CCN[C@H]1C(C)=N[C@H]2C[C@@H](C(=O)OC)CC[C@@H]21 96305879 PLYJHDWWKOTOCG-BJDJZHNGSA-N 238.331 1.397 0 40 BDAB CCOc1nc(C=O)c(C(=O)OC)cc1Cl 96511183 AIBVTIUWPZXUCS-UHFFFAOYSA-N 243.646 1.733 0 40 BDAB COC(=O)c1ccc(F)c(Cn2cccn2)c1 97237068 KMUAJVKIVQFSRQ-UHFFFAOYSA-N 234.230 1.857 0 40 BDAB Cc1ccccc1[C@H](N)[C@@H](C)S(C)(=O)=O 96524791 SUJCGQFFOZYVNE-MWLCHTKSSA-N 227.329 1.428 0 40 BDAB CC(C)n1nc(N)cc1C(=O)N1CCCCC1 258183309 STLMJBVJTRDXFC-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB COCC(=O)N(C)[C@H](C)c1cccs1 53375553 KQKOYYMLIJGOOO-MRVPVSSYSA-N 213.302 1.914 0 40 BDAB CC[C@H]1CN(C(=O)CCSC)CCO1 65554829 HKUDETRDNOJCEG-VIFPVBQESA-N 217.334 1.377 0 40 BDAB CC[C@H](CO)N1CCCC2(CCN(C)CC2)C1 930309505 KMBHLYWBLZEBNO-CYBMUJFWSA-N 240.391 1.565 0 40 BDAB CCC[C@@H](C)C(=O)N(C)CCC(=O)O 37931468 JRGSETNFGNQJTI-MRVPVSSYSA-N 201.266 1.356 0 40 BDAB CCN(Cc1ccc(Cl)cc1)C(=O)CN 76612491 GWEWFETUBZNORL-UHFFFAOYSA-N 226.707 1.647 0 40 BDAB O=C(O)c1ccn(Cc2ccccc2)n1 80050434 CZPRLVUTBZKCJG-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB in-vitro CC(=O)c1ccc(S(C)(=O)=O)cc1F 169807111 JTDJURJSECMOON-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB CC(C)[C@@H](C)C(=O)N1CCC[C@@H](CN)C1 70534257 IRUXBDVBSZWLAP-MNOVXSKESA-N 212.337 1.476 0 40 BDAB CCC1(CC)[C@@H](OC)C[C@H]1N[C@@H](C)CO 95987962 LKRFGQWJECYRMS-AXFHLTTASA-N 215.337 1.551 0 40 BDAB CCNc1ncc(C(=O)N2CCSC2)s1 95972005 ZFJGXLCOPOMFOV-UHFFFAOYSA-N 243.357 1.721 0 40 BDAB CCOC[C@H](C)Nc1ccc(OC)nc1 97084846 XCESYXFCNBCPBF-VIFPVBQESA-N 210.277 1.927 0 40 BDAB Cc1nc(C(=O)Nc2cnn(C)c2)ccc1F 1888866257 KIKOLSUOEGVFNG-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB O=C(O)C(=O)Nc1cccc2ccccc12 8728729 CNQMIVDBPXBVGG-UHFFFAOYSA-N 215.208 1.863 0 40 BDAB COCCCn1c2c(c(=S)[nH]c1=O)CCC2 8737557 KSPOYYMXBHEBQG-UHFFFAOYSA-N 240.328 1.431 0 40 BDAB FC(F)COc1cc(Br)ncn1 160481042 ZBRSHEXPMPEOIQ-UHFFFAOYSA-N 239.019 1.883 0 40 BDAB Cc1cc2nc3n(c2cc1C)C(C)(C)NC(N)=N3 5372203 LEFFLPPLRAOVAW-UHFFFAOYSA-N 243.314 1.895 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN1 12418150 XBSAFBRZYGZLRO-CMPLNLGQSA-N 230.311 1.716 0 40 BDAB CC[C@@H](CO)NC(=O)/C=C\c1ccccc1 16979513 HMZWQDVKGZGOKN-LAUAKBEESA-N 219.284 1.587 0 40 BDAB NCc1cccnc1OC[C@H]1CCCO1 19266178 IPVJWRKFBHNOGJ-SNVBAGLBSA-N 208.261 1.098 0 40 BDAB C/C=C/C(=O)N1CC[C@@H](Oc2ccc(C)nn2)C1 225422399 AQTFCRBAIAIKDI-PGLGOXFNSA-N 247.298 1.341 0 40 BDAB CC(C)=CC(=O)N1CC[C@@H](Oc2ncccn2)C1 575611518 ZKKXAPSMQZEJAY-LLVKDONJSA-N 247.298 1.423 0 40 BDAB CCc1nc2[nH]c(C(C)(C)C)cc(=O)n2n1 14164051 LZWCQXOFKPXNDM-UHFFFAOYSA-N 220.276 1.278 0 40 BDAB CCn1nccc1CN(C)CCc1ccccn1 120813050 HXZGIVJACVFJRK-UHFFFAOYSA-N 244.342 1.973 0 40 BDAB O=S1(=O)CCC[C@@H]1[C@H](O)c1ccccc1 5052541 MQYLMSZREIAQMO-GHMZBOCLSA-N 226.297 1.297 0 40 BDAB Cc1nsc(O[C@H]2CCC[C@H]2N(C)C)n1 585652462 NJZDWQVDKHQLFH-BDAKNGLRSA-N 227.333 1.708 0 40 BDAB COc1ccc(CC(=O)N2CCCC2)cc1OC 5514261 ZSDCVYZRFZKUST-UHFFFAOYSA-N 249.310 1.869 0 40 BDAB CNC(=O)NCC(C)(C)N1CCCCC1 73040843 OGOCYUVPVHWGMK-UHFFFAOYSA-N 213.325 1.180 0 40 BDAB Cn1ccc(C(=O)NCc2cccs2)cc1=O 40496629 HNTPRMZCSWCBEF-UHFFFAOYSA-N 248.307 1.377 0 40 BDAB O=C(O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2 32013570 UAAGUSBYBOKQCT-IUCAKERBSA-N 220.224 1.646 0 40 BDAB in-vitro CCNC(=O)CNC(=O)c1cc(C)sc1C 32748031 ZYNBSURJLPPFKV-UHFFFAOYSA-N 240.328 1.231 0 40 BDAB O=C(Nc1ccccc1F)[C@H]1COCCO1 33146345 QRKYBQIPWFFXGO-SNVBAGLBSA-N 225.219 1.180 0 40 BDAB COc1ccc2c(c1)[C@H](CCN)C(=O)N2 518468 BCXJSGVGMWGQEV-QMMMGPOBSA-N 206.245 1.080 0 40 BDAB biogenic O=[S@]1CCCS[C@H]1c1cccnc1 39875 YNCWKPXQJZVUSK-NOZJJQNGSA-N 213.327 1.966 0 40 BDAB O=C(Nc1cccn2ncnc12)C1CC1 1387947 UWLDVHDWVRFPEE-UHFFFAOYSA-N 202.217 1.078 0 40 BDAB CCCC[C@H](CC)C(=O)O[C@@H](C)C(N)=O 1871152 YTWHORWZTZTBSD-IUCAKERBSA-N 215.293 1.620 0 40 BDAB CCOC(=O)C[C@@H](O)COCc1ccccc1 2389362 HMHGAAZSPNXMCQ-GFCCVEGCSA-N 238.283 1.517 0 40 BDAB C[C@H](/C=C/N1CCCC1=O)N1CCCC1=O 3846695 GYXSATFJEGJQTC-OLKPEBQYSA-N 222.288 1.133 0 40 BDAB O=C1c2ccccc2C(=O)N1c1cn[nH]c1 3852420 COPZBALIEUDFJS-UHFFFAOYSA-N 213.196 1.210 0 40 BDAB O=c1cc[nH]c2c1cnn2-c1ccccc1 3852588 JZKIKDHAPCUKCB-UHFFFAOYSA-N 211.224 1.714 0 40 BDAB CCCC[C@@H](Nc1ccnc(C)n1)C(=O)O 54935185 LEZNSAYTNYUYKR-SECBINFHSA-N 223.276 1.840 0 40 BDAB OCCO[C@H]1CC[C@@H](O)[C@@H]2CCCC[C@@H]12 4786760 KJPLKCWVWHHLOA-KKOKHZNYSA-N 214.305 1.325 0 40 BDAB CCC(=O)Nc1cccc(-n2nnnc2S)c1 4993929 MMVZXKVOIPGGQN-UHFFFAOYSA-N 249.299 1.300 0 40 BDAB O=C(O)[C@@H](O)c1ccccc1C(F)(F)F 6095421 QNVLFHMMPUBIIN-ZETCQYMHSA-N 220.146 1.823 0 40 BDAB [NH]c1cccc(-n2c(O)c(O)n(C3CC3)c2=O)c1 103222578 GZRIWQQCXKNPNT-UHFFFAOYSA-N 246.246 1.300 0 40 BDAB Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1 8732445 IJBAMIDPBSIHMX-UHFFFAOYSA-N 240.690 1.395 0 40 BDAB COc1ccc2c(c1)CCC[C@H](N)[C@H]2O 8699479 NRISILHIRDWJME-RYUDHWBXSA-N 207.273 1.392 0 40 BDAB Cc1cc(N)n(Cc2cccc(F)c2)n1 43664089 FXBNPHUEALDMQY-UHFFFAOYSA-N 205.236 1.961 0 40 BDAB Nc1nc2ccc(S(=O)(=O)O)cc2s1 2023382 CKAGMVXJHAZUBL-UHFFFAOYSA-N 230.270 1.125 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccc(F)cc1 54370257 WQMDHYSVKCHKEW-SECBINFHSA-N 222.263 1.260 0 40 BDAB COc1ccc(Cc2nnc(=S)[nH]c2O)cc1 11757535 COKSZBMHDGDEGX-UHFFFAOYSA-N 249.295 1.839 0 40 BDAB CN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2 36966335 OBPVSLMKENMBMM-UHFFFAOYSA-N 247.294 1.261 0 40 BDAB CC1(C)[C@@H](C(=O)Nc2cccc(O)c2)[C@H]1C(=O)O 71279210 DBOVTCCKCJYOHX-ZJUUUORDSA-N 249.266 1.688 0 40 BDAB O=c1nc(Nc2cccc(F)c2)cn[nH]1 5183630 WJLYAPWEPBFRHE-UHFFFAOYSA-N 206.180 1.048 0 40 BDAB CC(=O)N/C(=C\C(=O)O)c1ccccc1 19702005 QQBDEJVYLGPZKS-YFHOEESVSA-N 205.213 1.248 0 40 BDAB O=C(O)CCNc1nc(Cl)ncc1F 95470849 SAEXTIOQQLHLBI-UHFFFAOYSA-N 219.603 1.156 0 40 BDAB N#Cc1cnn(-c2cccc3cccnc23)c1N 4772669 DTEHTZFZHWORPP-UHFFFAOYSA-N 235.250 1.874 0 40 BDAB CCCCOC(=O)c1n[nH]c(=O)c2ccccc12 9476921 NWVMHVWAEVXLIF-UHFFFAOYSA-N 246.266 1.880 0 40 BDAB CC(C)CNC(=O)N1CCC[C@@H](C(=O)O)C1 19981268 DCMBHCSWZAVBIX-SECBINFHSA-N 228.292 1.149 0 40 BDAB in-vitro Cc1cnn(C[C@@H](C)NCc2ccco2)c1 69490062 WHMIQPBSYSSWSE-LLVKDONJSA-N 219.288 1.963 0 40 BDAB CCOCCN1CCC[C@H]1CN1CCCCC1 69529049 SYZIZCPHXXZKHZ-AWEZNQCLSA-N 240.391 1.973 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@@H]2[C@@H](C)N)n[nH]1 70378887 KEDKFWVWTBEAIX-MWLCHTKSSA-N 236.319 1.060 0 40 BDAB CO[C@@H]1[C@@H](C)[C@H](NCc2cc[nH]n2)C1(C)C 95463496 ZZDPUBQGSLYFJB-INTQDDNPSA-N 223.320 1.559 0 40 BDAB O=C(Nc1nnc([C@@H]2CCCO2)s1)C1CC1 28232668 NMDUMVCJLWEIRL-ZETCQYMHSA-N 239.300 1.738 0 40 BDAB CO[C@H](C)CCNC(=O)[C@@H](O)c1ccccc1 95450361 SIMOATFGVVMNRV-PWSUYJOCSA-N 237.299 1.261 0 40 BDAB Cc1cc(C)n(CCOC(=O)c2ccccn2)n1 72274858 KXTMXCJIJPCSPJ-UHFFFAOYSA-N 245.282 1.752 0 40 BDAB CC1(C)[C@H]2OCC[C@@H]2[C@H]1NC(=O)NC1CCC1 98013136 WYWKDYSMHVBAGB-MXWKQRLJSA-N 238.331 1.652 0 40 BDAB Cc1nnnn1Cc1cc(-c2cccs2)on1 95965611 FRQNCQIPVCAPAB-UHFFFAOYSA-N 247.283 1.746 0 40 BDAB CN1CCN(c2ccc(C(=O)O)cc2)C1=O 61957968 YUFVAODJXAAQBU-UHFFFAOYSA-N 220.228 1.257 0 40 BDAB Cn1ncnc1NC(=O)[C@@H]1C[C@@H]1c1ccco1 89741180 TWWVCLVGARLOPJ-JGVFFNPUSA-N 232.243 1.150 0 40 BDAB CC(C)N(Cc1ccsc1)C(=O)CN 79436261 RNBAIVDWGRPVOE-UHFFFAOYSA-N 212.318 1.444 0 40 BDAB COc1ccc(CC(=O)O[C@@H]2CCOC2)cc1 78612247 CNRQEPMCVDZJQM-GFCCVEGCSA-N 236.267 1.570 0 40 BDAB O=C(O)C1CCN(CC(F)(F)C(F)F)CC1 20348877 QNMVNPJTBURZJW-UHFFFAOYSA-N 243.200 1.683 0 40 BDAB O=C(O)[C@@H]1C[C@H]1c1cc(Cl)nnc1Cl 1536165729 KCETTZNVRCJTTI-WVZVXSGGSA-N 233.054 1.972 0 40 BDAB CNC(=O)c1ccc(NC[C@@H]2CCCO2)c(N)c1 212130218 KLWVILVNVHNALZ-JTQLQIEISA-N 249.314 1.219 0 40 BDAB C[C@@H](c1nccs1)N(C(=O)CN)C1CC1 79436249 CRVSIOGQYHTTNA-ZETCQYMHSA-N 225.317 1.154 0 40 BDAB CCOC(=O)c1cc(C(F)(F)F)nc(O)n1 34432977 XGZCAAYJNHGIFZ-UHFFFAOYSA-N 236.149 1.378 0 40 BDAB CC(=O)N1CCC[C@@H](c2cncc(C)n2)C1 72381439 CQRUIEIGAVVTEG-LLVKDONJSA-N 219.288 1.511 0 40 BDAB Cc1nc(-c2cncnc2C2CCNCC2)no1 72343760 NVYJBQRMTLJSMH-UHFFFAOYSA-N 245.286 1.302 0 40 BDAB NC[C@@H](N1CCCCCC1)C(F)(F)F 37169447 MYKSZFDBHAKLSD-MRVPVSSYSA-N 210.243 1.752 0 40 BDAB CNC(=O)c1ccc(NC[C@H]2CCCO2)c(N)c1 212130283 KLWVILVNVHNALZ-SNVBAGLBSA-N 249.314 1.219 0 40 BDAB CCOC(=O)c1cnc2cc(N)ccc2n1 71256413 MKCPVILQINUCOY-UHFFFAOYSA-N 217.228 1.389 0 40 BDAB CCOC(=O)c1nn(C(C)(C)C)cc1F 72190611 BQJSGRIEWNCXFU-UHFFFAOYSA-N 214.240 1.954 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)OC[C@H]2C)o1 45444950 PRZXELGGUYUWHV-SCZZXKLOSA-N 223.272 1.837 0 40 BDAB CC(C)C(=O)Nc1ccc(CC(=N)N)cc1 225008338 DJYVFWKQLUSNER-UHFFFAOYSA-N 219.288 1.760 0 40 BDAB C[C@@H]1[C@@H](N)C(=O)N1c1cccc2ccccc12 225776823 WMWHRXOHXCNIMQ-NOZJJQNGSA-N 226.279 1.902 0 40 BDAB Cc1ccc(C(=O)c2conc2C(=O)O)cc1 224967180 WCMPRFJZAPQVMR-UHFFFAOYSA-N 231.207 1.912 0 40 BDAB C[C@H]1CCC[C@H](NC(=O)Cn2ccccc2=O)C1 45205349 HXKCEYCCDXNCJA-RYUDHWBXSA-N 248.326 1.543 0 40 BDAB COc1ccc(N)cc1-c1cc(C)n[nH]1 82531884 BOISAMRUDLFLOP-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@H](OC(C)(C)C)CN1 82308271 YXZJRETWUVFEFX-VHSXEESVSA-N 243.347 1.874 0 40 BDAB CCOCCCNC(=S)Nc1ncccn1 225177055 ILPYLBUMTKVYAN-UHFFFAOYSA-N 240.332 1.190 0 40 BDAB Cc1cnc(C)c(NCCOc2cccnc2)n1 195563840 KDKGQIXXJMBLMT-UHFFFAOYSA-N 244.298 1.979 0 40 BDAB CN1CCC[C@H](Oc2ccccc2N)C1 96526668 FCZORDGDGCCCRP-JTQLQIEISA-N 206.289 1.742 0 40 BDAB COC[C@@H]1CCCN1C(=O)[C@H]1CCCS1 95407229 JXLKLPZKJRSGSO-VHSXEESVSA-N 229.345 1.519 0 40 BDAB FC(F)(F)c1cc2c(cn1)CCNC2 90557578 PMDAYNUUCYEUDK-UHFFFAOYSA-N 202.179 1.746 0 40 BDAB CC(C)N(C)Cc1n[nH]c2c1CCN(C)C2 96255843 WAZNLXUQHYXSLF-UHFFFAOYSA-N 222.336 1.238 0 40 BDAB CCOC(=O)c1[nH]nc(OCC)c1Cl 96509292 BXPPLQQAQBXCHY-UHFFFAOYSA-N 218.640 1.639 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](O)[C@H]2CC(=O)O 247832797 LWVQRKXAZCLJPX-RBPQBLHMSA-N 212.289 1.894 0 40 BDAB O=C(c1cccnc1Cl)N1CC[C@@H]2O[C@@H]2C1 242722980 YAOQQRYRUITMHC-DTWKUNHWSA-N 238.674 1.348 0 40 BDAB C1CC2(CCN1)OCC[C@@H]2CCOCC1CC1 247816240 BJQZPVMXGTTZGM-ZDUSSCGKSA-N 239.359 1.962 0 40 BDAB Cc1ccsc1C(=O)N1C[C@H]2C[C@H]1CO2 374591493 DUCOQRDJEZXDTO-DTWKUNHWSA-N 223.297 1.670 0 40 BDAB CN(C)c1ccc([C@@H]2CNC[C@H]2CO)cc1 396806267 FWCOBNPVVOGNSG-AAEUAGOBSA-N 220.316 1.048 0 40 BDAB C[C@H]1C=C(NC(=O)OC(C)(C)C)CNC1 953095537 AJSVANJRYXTPSW-QMMMGPOBSA-N 212.293 1.634 0 40 BDAB C[C@H](NCc1ccnn1C)c1cccnc1 36901199 RIFATGBZKXZQGG-JTQLQIEISA-N 216.288 1.666 0 40 BDAB CCC(=O)Nc1ccccc1-n1nnnc1CC 78798351 URVCAUWPVQELKM-UHFFFAOYSA-N 245.286 1.573 0 40 BDAB CCOC(=O)C(F)(F)[C@H](O)c1cccs1 40539725 KAFHEDHOIDJWOE-SSDOTTSWSA-N 236.239 1.980 0 40 BDAB CC(C)N1CCN(c2cc(CO)ccn2)CC1 40878525 BYSIBGMHDGXHBC-UHFFFAOYSA-N 235.331 1.104 0 40 BDAB O=C1C[C@H](Sc2ccccc2)[C@@H]2CO[C@@H]1O2 100016737 DHCDASQHIRYVRW-SDDRHHMPSA-N 236.292 1.862 0 40 BDAB CN(C)c1n/c(=N/Cc2ccco2)ss1 100368369 IIINLXGWSVXPIL-NTMALXAHSA-N 241.341 1.965 0 40 BDAB O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](CN2)C1 107755854 AJOJYZYBBYQBAS-PWSUYJOCSA-N 231.299 1.512 0 40 BDAB CCC(CC)N1CCN(S(=O)(=O)CC)CC1 57509128 JNUBHCOWFDPYNI-UHFFFAOYSA-N 248.392 1.142 0 40 BDAB CC[C@H]1CN([C@@H]2CCN(C)C2=O)CCS1 76071972 RXESVYREDFPZJP-VHSXEESVSA-N 228.361 1.045 0 40 BDAB C=CC(=O)Nc1ccc2c(c1)NC(=O)CO2 40798490 LSFNQUPCXDRXGZ-UHFFFAOYSA-N 218.212 1.142 0 40 BDAB COC(=O)c1cn(-c2ccc(F)cc2)nn1 40872080 KQUCFEYHCAKTNH-UHFFFAOYSA-N 221.191 1.193 0 40 BDAB NC1(c2nc(-c3cnccn3)no2)CCCCC1 41032827 YXQAGJIELFLGMO-UHFFFAOYSA-N 245.286 1.645 0 40 BDAB Cc1cc(C)c([C@@H](CC(N)=O)n2cccc2)cn1 35326356 MECGQZPPUHFIDF-CYBMUJFWSA-N 243.310 1.965 0 40 BDAB C[C@@H]1O[C@@]1(C)C(=O)C1=NNC[C@H]1c1ccccc1 239402676 QZEOHVOTGGMHDI-NURSFMCSSA-N 244.294 1.476 0 40 BDAB C[C@@H]1C[C@H](N(C)Cc2cccc(F)c2)C(=O)O1 40023621 NYACOOQHXRJWAZ-SKDRFNHKSA-N 237.274 1.962 0 40 BDAB COc1ccc(CCC(=O)N2CC[C@@H](N)C2)cc1 50228681 PHLIIMXREKJTIA-GFCCVEGCSA-N 248.326 1.187 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCCC[C@@H]1C(=O)O 20284580 PGKUSBLIDFWNGG-IWSPIJDZSA-N 211.261 1.108 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)C(C)(C)C 40520844 KFEPSTOSRCAYFC-SECBINFHSA-N 209.293 1.434 0 40 BDAB CC1(C)Cc2nc(N)c(C(=O)O)cc2CO1 206430 DNIMSDHVMRWPRK-UHFFFAOYSA-N 222.244 1.213 0 40 BDAB biogenic O=C(c1ccccc1)c1nnn2ccccc12 382921 TXJCFPIIFWPBNA-UHFFFAOYSA-N 223.235 1.960 0 40 BDAB Cc1[nH]n2c(=O)c3ccccc3nc2c1C=O 102754818 GSZMRIRFXQMCGZ-UHFFFAOYSA-N 227.223 1.297 0 40 BDAB in-vitro O=C(NC[P@@H](=O)O)OCc1ccccc1 553073 MFOWJUVWRYJUER-UHFFFAOYSA-N 229.172 1.337 0 40 BDAB CC[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C 22221850 MUZLODJYUUERHJ-YUMQZZPRSA-N 201.266 1.258 0 40 BDAB CCNC(=O)[C@H](C)Nc1cnc2ccccc2n1 41872997 WRMOZDNRPQPTLH-VIFPVBQESA-N 244.298 1.566 0 40 BDAB CC1(C)Cc2cc3n(c2C1)CCCNC3=O 1857793140 UJSAYGHCZKELDN-UHFFFAOYSA-N 218.300 1.746 0 40 BDAB CC(C)N1C(=S)S[C@H]2CS(=O)(=O)C=C21 1236442 CJMDGTJHBINVHO-ZETCQYMHSA-N 249.382 1.367 0 40 BDAB FC(F)Oc1ccccc1N1CCNCC1 37483274 NVYIZXQMKPBIAD-UHFFFAOYSA-N 228.242 1.698 0 40 BDAB in-vitro COC(=O)Cn1nc(C(F)(F)F)c2c1CCC2 286834 VTEZFSZBHQUQON-UHFFFAOYSA-N 248.204 1.564 0 40 BDAB Cc1cnc(NC(=O)C2CCNCC2)s1 19412092 NGXFXKBFBWCKGI-UHFFFAOYSA-N 225.317 1.390 0 40 BDAB CCN(CC)CCNC(=O)NC1CCCCC1 2472069 DNWRAYYUHPMMJM-UHFFFAOYSA-N 241.379 1.960 0 40 BDAB CCOC(=O)CN(C(C)=O)c1ccccc1 1685097 TWDRHDKGILAXDB-UHFFFAOYSA-N 221.256 1.603 0 40 BDAB N#CN1CC[C@@H]2CC3(CC[C@@H]2C1)OCCO3 1762045 VRGCPBRJHREASN-GHMZBOCLSA-N 222.288 1.333 0 40 BDAB O=C(O)c1n[nH]c2c(Cl)cccc2c1=O 6554054 PVBRPYULLYDLKC-UHFFFAOYSA-N 224.603 1.275 0 40 BDAB CC(C)NCCS(=O)(=O)Cc1ccccc1 34118691 GRFABOAYPYVXJT-UHFFFAOYSA-N 241.356 1.599 0 40 BDAB OC1(CNCc2ccccc2)CCOCC1 55063219 WJKYWZFSPJMADG-UHFFFAOYSA-N 221.300 1.318 0 40 BDAB COC(=O)c1cc(C2OCCO2)cs1 226101975 VVIZXNJFGAQWFV-UHFFFAOYSA-N 214.242 1.580 0 40 BDAB CCN(CC)c1cccc(S(=O)(=O)O)c1 1648149 TYXZQVMCGZKDEK-UHFFFAOYSA-N 229.301 1.780 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1c(F)cccc1F 57218518 ZTPAZNBUIRZBKL-VIFPVBQESA-N 243.209 1.617 0 40 BDAB in-vitro COC(=O)[C@H]1CC[C@@H](c2ccccc2)N1 57348922 PLTYXWQEMLQCPO-WDEREUQCSA-N 205.257 1.653 0 40 BDAB Cc1nc(N)c(Br)nc1C 1700079 XMDSQJUFCJOKCI-UHFFFAOYSA-N 202.055 1.438 0 40 BDAB in-vitro O=c1[nH]cnc2c(C(F)(F)F)cccc12 26894407 YVUGNQDFJMZZGV-UHFFFAOYSA-N 214.146 1.942 0 40 BDAB Cc1nc(C(=O)OCCn2cccn2)cs1 62280699 HBQQRTFSXYJTFX-UHFFFAOYSA-N 237.284 1.505 0 40 BDAB COCCCCC(=O)N1[C@H](C)CN(C)C[C@H]1C 95440465 NFQLFRGXBWBSPX-VXGBXAGGSA-N 242.363 1.354 0 40 BDAB O=c1[nH]c2c(Cl)cc(Cl)cc2c(=O)o1 2556300 VOCGTJXVKKCXJH-UHFFFAOYSA-N 232.022 1.788 0 40 BDAB O=C(N[C@H](C(=O)O)c1ccccc1)c1ccco1 11890491 BAIPGCMVKIAUJL-NSHDSACASA-N 245.234 1.835 0 40 BDAB COc1ccccc1-c1cc(CN)n[nH]1 20270454 KLPUZLUHDDGWMD-UHFFFAOYSA-N 203.245 1.544 0 40 BDAB COc1cc(C=O)ccc1OCc1nonc1C 26480343 ACRUIBGMTGOHGO-UHFFFAOYSA-N 248.238 1.778 0 40 BDAB CC=C1OCC2(CO1)COC(=CC)OC2 3645140 ZNCFMBOWBMPEAC-UHFFFAOYSA-N 212.245 1.789 0 40 BDAB Cc1cc(O)cc(=O)n1Cc1ccco1 4294856 IQOXIXHQSYCPPY-UHFFFAOYSA-N 205.213 1.504 0 40 BDAB O=C(NC1CCCCC1)N1CCC(O)CC1 6158106 POSLBZIXFSVXOY-UHFFFAOYSA-N 226.320 1.485 0 40 BDAB CCCC(=O)Nc1cccc(-n2cnnn2)c1C 9314352 JRXDLDZVDVTDFE-UHFFFAOYSA-N 245.286 1.709 0 40 BDAB CC(C)NC(=O)C[C@H](C)NC(=O)c1ccccc1 14048160 BRGHDAHAFYLDER-NSHDSACASA-N 248.326 1.720 0 40 BDAB Cc1ccc(C(=O)NCC(=O)NC(C)C)cc1C 5423588 FUIUYZCJWJFELO-UHFFFAOYSA-N 248.326 1.558 0 40 BDAB CC(=O)Oc1c(C=O)n(C)c2ccccc12 48696933 RTBRCBKVALHKLJ-UHFFFAOYSA-N 217.224 1.916 0 40 BDAB Cc1cc(F)cc(NCc2ncnn2C)c1 85730977 CKMNITMXSFEFNJ-UHFFFAOYSA-N 220.251 1.875 0 40 BDAB CCCc1cc(N2CCNCC2)nc(C)n1 7263079 YHLFCBMBUPJHRF-UHFFFAOYSA-N 220.320 1.147 0 40 BDAB FC(F)(F)c1nnc(Br)o1 88190275 RKLVCPKICSZBEV-UHFFFAOYSA-N 216.944 1.851 0 40 BDAB CC(C)(C)c1nnnn1[C@H]1CCCC[C@H]1O 71921693 FXRPJAKWPOHTHF-DTWKUNHWSA-N 224.308 1.447 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@@H]2CCCC[C@H]2C1 98020262 PRQUBHIQXISGFM-RYUDHWBXSA-N 246.310 1.637 0 40 BDAB C[C@@H](CC(N)=O)NCCc1cccc(Cl)c1 8938016 MVAXMHQOZYBABB-VIFPVBQESA-N 240.734 1.736 0 40 BDAB c1csc(CNC[C@@H]2CCc3nccn32)n1 306144404 ZEHZGZIBEODUOY-VIFPVBQESA-N 234.328 1.617 0 40 BDAB NNc1ncc(Cl)nc1Br 75759773 PFTBKELQEXDGAB-UHFFFAOYSA-N 223.461 1.178 0 40 BDAB OCCc1cn(-c2ccc(F)cc2Cl)nn1 52221300 JSFRSJHIXPHHAM-UHFFFAOYSA-N 241.653 1.595 0 40 BDAB NC(=O)CSc1ccc(-c2cncnc2)cc1 32580883 SQJOTVPHDSVFIT-UHFFFAOYSA-N 245.307 1.721 0 40 BDAB C[C@@H](c1cnccn1)N1CCCC[C@@H]1CO 72203882 FSSCFFPPZZZSSI-WDEREUQCSA-N 221.304 1.384 0 40 BDAB C[C@@H]1CCCCN1CC(=O)N1CCCCC1 32668152 DMSBUSYBLPCOBR-GFCCVEGCSA-N 224.348 1.873 0 40 BDAB O=C(NC1CCCCC1)N1CCC(CO)CC1 37869146 BUNXNVCZJJAQQR-UHFFFAOYSA-N 240.347 1.733 0 40 BDAB Cc1nonc1NC(=O)[C@@H]1CCCS1 74727341 DEHXUWNFIJFBTN-LURJTMIESA-N 213.262 1.212 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2cccnc2)n1 32842880 FLAMPPUWYFUJSH-UHFFFAOYSA-N 230.271 1.534 0 40 BDAB C[C@@H]1[C@@](c2ccccc2)(N(C)C)CS1(=O)=O 31760214 DAHLIVHEFCNDLW-PWSUYJOCSA-N 239.340 1.260 0 40 BDAB C[C@H](NC(=O)[C@H]1C[C@@H]1C)c1nnc2ccccn12 32809121 VJYJKQVFPZXFRW-GUBZILKMSA-N 244.298 1.563 0 40 BDAB CN(c1cnc2ccccc2n1)[C@H]1CCC[C@@H]1O 343280483 GHIISFUHEUKMJB-STQMWFEESA-N 243.310 1.979 0 40 BDAB Cc1ccc(-c2nc(C(N)=O)c(NN)o2)cc1 72238683 DSHYYRJTRBGEIJ-UHFFFAOYSA-N 232.243 1.035 0 40 BDAB CC(C)[C@H](N)CCN(C)C(=O)CC(F)(F)F 132984536 RGTVXZZZLFAHKM-MRVPVSSYSA-N 240.269 1.771 0 40 BDAB CCOCCCNC(=S)Nc1ccncc1 225178486 RNUYPTVIRGHXPF-UHFFFAOYSA-N 239.344 1.795 0 40 BDAB FCCn1cc(I)cn1 85502298 YFGJEDPZOJQFPI-UHFFFAOYSA-N 240.019 1.457 0 40 BDAB CN(C(=O)CC1=CCCCC1)S(C)(=O)=O 83766819 RVOOSOFTGZDVBM-UHFFFAOYSA-N 231.317 1.295 0 40 BDAB CCCN[C@@H](Cc1ccc(O)cc1)C(=O)OC 83364756 YNJGMHDOOGKJMX-LBPRGKRZSA-N 237.299 1.476 0 40 BDAB Cn1cnc(C(=O)N2CCc3ccccc3C2)c1 178145785 IPQJRHXUBIRSLA-UHFFFAOYSA-N 241.294 1.619 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N[C@H]2C(=O)O 84963490 IESDHOCDGPLGJG-AMXGMDGSSA-N 211.261 1.012 0 40 BDAB COc1ccc2nc(N3C=NNC=N3)sc2c1 40538105 JRZFHHQWKQGWTA-UHFFFAOYSA-N 247.283 1.601 0 40 BDAB Clc1nc(N2CCCC2)c2nc[nH]c2n1 85389424 IJNYLLRNMGTTEC-UHFFFAOYSA-N 223.667 1.607 0 40 BDAB C[C@@H]1C(=O)N(C)CCN1CCCCCF 225469292 BUVMQYAYLIWMKJ-SNVBAGLBSA-N 216.300 1.289 0 40 BDAB Fc1cccc(-n2cc3c(n2)CCNC3)c1 96515743 ZTXPCFLHZAVLGX-UHFFFAOYSA-N 217.247 1.657 0 40 BDAB CC(C)OCCCC(=O)N1CCC[C@@](C)(O)C1 96502428 BRXVYBZGWMGGBQ-CYBMUJFWSA-N 243.347 1.565 0 40 BDAB C[C@@H]1CC(NCC[S@](C)=O)C[C@@H](C)C1 97229310 KQUZTVRCEOWKGT-PKFCDNJMSA-N 217.378 1.779 0 40 BDAB COC(=O)c1sc(OC)cc1OC 96190547 HUDLPJQOYCXKRX-UHFFFAOYSA-N 202.231 1.552 0 40 BDAB CO[C@@H]1CCN(CCO)[C@H]1Cc1ccccc1 96261287 DTOJIVKDEHFSOZ-UONOGXRCSA-N 235.327 1.311 0 40 BDAB CC(C)N1C(=O)c2cccc(C(=O)O)c2C1=O 96527870 ZVWMCDNEQITOBK-UHFFFAOYSA-N 233.223 1.389 0 40 BDAB CCCS(=O)(=O)Nc1cccc(OCC)n1 96494510 QDHIDMRFKKXNKQ-UHFFFAOYSA-N 244.316 1.632 0 40 BDAB CN(c1nc2ccc(F)cc2n1C)[C@@H]1CCOC1 335227741 DKRDUKCPYYRFFT-SNVBAGLBSA-N 249.289 1.938 0 40 BDAB Cc1cccc([C@@H](N)[C@@H](C)S(C)(=O)=O)c1 96524800 DTDYLUSMEZVZIM-KOLCDFICSA-N 227.329 1.428 0 40 BDAB C[C@@H]1CNC[C@H]1CNC(=O)OC(C)(C)C 39093817 CEFJWUXTHLISAP-BDAKNGLRSA-N 214.309 1.367 0 40 BDAB COC(=O)[C@]1(C)CCCN1CCOCC(C)C 252496989 PXDNACBLVVRFLZ-ZDUSSCGKSA-N 243.347 1.687 0 40 BDAB CCCNC(=O)c1ccc2c(OC)n(C)nc2c1 85558314 SSMIDCCXLLDLFM-UHFFFAOYSA-N 247.298 1.722 0 40 BDAB CC[C@H]1CCN1C(=O)c1nnc(C(C)(C)C)o1 631423932 GXOFKDXHGKQSRM-QMMMGPOBSA-N 237.303 1.992 0 40 BDAB CCCCN(C)C(=O)c1cnn(C(C)C)c1N 757719443 KXUFFAPZAJXVGH-UHFFFAOYSA-N 238.335 1.918 0 40 BDAB CN(CCO)C1CCN(Cc2ccccc2)CC1 68591579 TUEBPPKDRLPUHL-UHFFFAOYSA-N 248.370 1.575 0 40 BDAB in-vitro NC(=O)C12CCC(CC1)N2c1nccs1 896388204 SFJYQDVNAIDDDI-UHFFFAOYSA-N 223.301 1.130 0 40 BDAB CCNC(=O)NC[C@H](C)CC1(C)OCCO1 75110041 PDRVVJGMRUQPGV-SECBINFHSA-N 230.308 1.095 0 40 BDAB C[C@@H](NC(=O)c1ccc2ncccc2c1)C(=O)O 61411447 NFSJHJYFIRAVFP-MRVPVSSYSA-N 244.250 1.438 0 40 BDAB CN1CCC[C@H](c2cnc(-c3ncco3)cn2)C1 205691337 CTTZAPOGQDFNDA-JTQLQIEISA-N 244.298 1.941 0 40 BDAB Cc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 4159347 RTMDEHNRMKFSML-LLVKDONJSA-N 204.229 1.050 0 40 BDAB in-vitro O=C(NC1CCCCC1)N1CCCC[C@@H]1CO 6361362 UXMKPIMFMFHALQ-GFCCVEGCSA-N 240.347 1.876 0 40 BDAB CCc1nnc(COc2ccc(C(=O)O)cc2)o1 8731382 UDXQTWWMAYFTLC-UHFFFAOYSA-N 248.238 1.909 0 40 BDAB CC1(C)CCSC[C@]12OC[C@@H](CN)O2 134982616 DCKVYYCQHXITIP-PSASIEDQSA-N 217.334 1.220 0 40 BDAB CC1=C(C(=O)O)C[C@@H](S(=O)(=O)O)C1(C)C 5031386 ZWVUJDZGZWNCKF-SSDOTTSWSA-N 234.273 1.074 0 40 BDAB CCCCC(=O)NCc1cn(C)nc1C 12009316 NUADVKGJWCUCOF-UHFFFAOYSA-N 209.293 1.535 0 40 BDAB CN1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1 33553711 WGMOOYOVPLSQNC-UHFFFAOYSA-N 241.294 1.425 0 40 BDAB in-vitro CCC1(NC(=O)[C@H]2NCC2(C)C)CCOCC1 662861322 ABJKUKDKUDGESJ-SNVBAGLBSA-N 240.347 1.060 0 40 BDAB O=C(c1ccco1)N1CCC2(CCNC2=O)CC1 96046697 XYZBMFPBUSGBIN-UHFFFAOYSA-N 248.282 1.022 0 40 BDAB CCOc1nc(C)c(NC(=O)CC)c(C)n1 206719408 XLQPXEYLQCFWPV-UHFFFAOYSA-N 223.276 1.841 0 40 BDAB NC[C@@](O)(c1ccoc1)c1cccs1 1775974713 MKCZFBBCJQMPNT-SNVBAGLBSA-N 209.270 1.536 0 40 BDAB O=C(Nc1nncs1)c1ccncc1 166306 GPHIIJFSNURPGL-UHFFFAOYSA-N 206.230 1.185 0 40 BDAB COc1cc(-c2nnc(N)s2)ccc1O 20759793 BSPCBZUBIMXXLE-UHFFFAOYSA-N 223.257 1.502 0 40 BDAB CCC(=O)N(C)C[C@H]1COc2ccccc2O1 32966914 OUUSAXMBFYTYFS-JTQLQIEISA-N 235.283 1.695 0 40 BDAB COc1ccccc1N1CCS[C@@H]1C(N)=O 53594 UDVYIADMPGEXEM-LLVKDONJSA-N 238.312 1.060 0 40 BDAB CC(C)N1CCN(c2ccc(O)cc2)CC1 58265 BMBPGRMBBHKAEP-UHFFFAOYSA-N 220.316 1.923 0 40 BDAB O=C(O)Cn1cc(Cl)cc(Cl)c1=O 1732263 GXDBEIAEERQFQK-UHFFFAOYSA-N 222.027 1.240 0 40 BDAB CC(C)NC[C@H](O)COc1ccc(O)cc1 897007 ADUKCCWBEDSMEB-NSHDSACASA-N 225.288 1.130 0 40 BDAB in-man CNc1ncnc2c1cnn2[C@H]1CCCO1 1681836 VPKXEJQTMOXUTR-MRVPVSSYSA-N 219.248 1.177 0 40 BDAB CC(=O)N[C@@H]1CCC=C1C1=CCC[C@H]1NC(C)=O 1713278 HRNCVHIAMNKLCR-ZIAGYGMSSA-N 248.326 1.436 0 40 BDAB O=C(c1ccc2c(c1)OCO2)c1ccc[nH]1 1744287 YGDPVRWIDZITIB-UHFFFAOYSA-N 215.208 1.974 0 40 BDAB CCc1ccsc1C(=O)N[C@H](C)CC(=O)O 42411125 ORJUFSSYTRWSFP-SSDOTTSWSA-N 241.312 1.904 0 40 BDAB C[C@@H](CN)CN(C)C(=O)OC(C)(C)C 42455154 WYXUVCSRTALUSF-QMMMGPOBSA-N 202.298 1.448 0 40 BDAB Cc1ccc(C(=O)O)cc1N1C(=O)CCCC1=O 2388570 LZXBDGCXJDDVNX-UHFFFAOYSA-N 247.250 1.737 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)Cc1cccs1 42501941 OCENBPSLCFDVQG-JTQLQIEISA-N 249.339 1.692 0 40 BDAB NC(=O)CN1CCCSc2ccccc21 12536822 NKMZEEZQNXDUKZ-UHFFFAOYSA-N 222.313 1.474 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]c1=O)c1cccnc1 42760134 HYRZYXHZGOZJNZ-SECBINFHSA-N 243.266 1.261 0 40 BDAB Cc1cc(C)[n+](CCc2c[nH]cn2)c(C)c1 6187776 OTRDYFGWTSDQPE-UHFFFAOYSA-N 216.308 1.865 0 40 BDAB in-vitro C[C@H]1CCC[C@@H](Nc2ccc3nnnn3n2)[C@@H]1C 8987477 RTIFOCVVZLHCAR-IVZWLZJFSA-N 246.318 1.756 0 40 BDAB O=c1cc(O)nc(S)n1-c1ccc(F)cc1 100367018 ZYEKVCRVOATTQC-UHFFFAOYSA-N 238.243 1.366 0 40 BDAB CCOC(=O)c1c(N)n[nH]c1-c1ccc(F)cc1 45918674 PAJUADMWKYRORW-UHFFFAOYSA-N 249.245 1.975 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@H](C[C@@H]1O)C2(C)C 108624995 YAPLRDQFBJRLLP-VDDIYKPWSA-N 211.305 1.262 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1ccccc1Cl 54369971 QOHBYKMUXLHZFI-SECBINFHSA-N 238.718 1.774 0 40 BDAB N[C@H](C(=O)O)C12CC(C(F)(F)F)(C1)C2 20285564 VVOOIFQERLCXQE-SIZQZZMJSA-N 209.167 1.131 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)NCC1CC1 48464438 IWPFJLKYIFMZET-LLVKDONJSA-N 248.330 1.507 0 40 BDAB CCCN1Cc2ccccc2C[C@H]1C(N)=O 48557332 FBGCCGVDWBPTDK-LBPRGKRZSA-N 218.300 1.309 0 40 BDAB COC[C@H](C)NC(=O)c1cc2ccccc2[nH]1 12944604 ZNTNBNORWDBHIC-VIFPVBQESA-N 232.283 1.933 0 40 BDAB CC(C)CNC(=O)c1cc(F)c(N)c(F)c1 63004622 BXITUGWGZFWLCK-UHFFFAOYSA-N 228.242 1.933 0 40 BDAB O=C(O)[C@H]1CC(c2cccc(Cl)c2)=NO1 20594146 NECIVQBMACZWGR-SECBINFHSA-N 225.631 1.918 0 40 BDAB CN(C(=O)[C@@H]1CCCO1)c1ccccc1 6625559 BIYCXPJPWIGSTN-NSHDSACASA-N 205.257 1.828 0 40 BDAB CC(C)COc1cccc(CC(N)=O)c1 96461147 SJKBDLDESWHENL-UHFFFAOYSA-N 207.273 1.749 0 40 BDAB OCCCNC(=S)NCc1ccccc1 7570325 IHFVLCIBNPYIRQ-UHFFFAOYSA-N 224.329 1.033 0 40 BDAB O=C1CSc2ccc(C(=O)N3CCC3)cc2N1 16061671 JBJBCCDRNAGNJY-UHFFFAOYSA-N 248.307 1.577 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1cccc(C)c1C 7814179 QYZOZQWMQWWSIW-SNVBAGLBSA-N 234.299 1.767 0 40 BDAB C[C@H]1C[C@H](C)CCN1C(=O)C[C@@H]1CNCCO1 91311581 LJNWJCNKYWCLFI-GRYCIOLGSA-N 240.347 1.012 0 40 BDAB C[C@@H](O)c1ccc(Br)nc1 72225031 QDOJZKXYIAXLDB-RXMQYKEDSA-N 202.051 1.897 0 40 BDAB in-vitro C[C@@H]1CCCN(C(=O)c2nc[nH]n2)CC1 87444328 CBSNZNJQIHLUGU-MRVPVSSYSA-N 208.265 1.067 0 40 BDAB NC[C@H]1CCc2nc(C(F)(F)F)cn2C1 97139099 WFJWXIKCMZYEEP-ZCFIWIBFSA-N 219.210 1.423 0 40 BDAB in-vitro CC[C@@H]1C[C@H](C(=O)Nc2cnccn2)CCO1 95944533 JYLVWLFSDXHLGR-NXEZZACHSA-N 235.287 1.620 0 40 BDAB O=C(NC1CC1)N[C@H](CCO)C1CCCCC1 75139939 ZYFKNZFSISWYMN-GFCCVEGCSA-N 240.347 1.779 0 40 BDAB COCCC(=O)Nc1nnc(C(C)C)s1 28228222 VNMHRPIBCGMXGG-UHFFFAOYSA-N 229.305 1.637 0 40 BDAB N[C@H](CC(=O)O)c1cc(Cl)ccc1F 31775980 WIEOHPMBFBMOAD-MRVPVSSYSA-N 217.627 1.954 0 40 BDAB O[C@H]1C[C@@H](C(F)F)Cc2nc(S)ncc21 217649603 BFLPKFDVPPDYNR-FFWSUHOLSA-N 232.255 1.626 0 40 BDAB Cc1cccc(OC[C@@H](O)CNC2CC2)c1 32013889 VWIQRVMDMIGLEV-LBPRGKRZSA-N 221.300 1.487 0 40 BDAB CC(C)[C@@H](O)CNC(=O)OC(C)(C)C 34566104 JQFVBIVPRMDXCY-QMMMGPOBSA-N 203.282 1.528 0 40 BDAB Clc1ccc2nnc([C@@H]3CCCN3)n2n1 216070550 ZAVFONHEHZEMDJ-LURJTMIESA-N 223.667 1.202 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCCN1Cc1nccn1C 72357325 LTCUQPYCRLUDKZ-NSHDSACASA-N 245.330 1.789 0 40 BDAB CCN(C)c1ncccc1[C@H]1CCCN1C=O 72212764 DHYAKNDOKGULQB-GFCCVEGCSA-N 233.315 1.831 0 40 BDAB Cc1ccccc1[C@@](C)(C(=O)O)N1CCOCC1 37358984 GPBKRWGIRYSTNR-AWEZNQCLSA-N 249.310 1.627 0 40 BDAB CO[C@@H]1CCNC[C@H]1Cc1cccc(F)c1 221731094 BATOXWCYRQWBLC-DGCLKSJQSA-N 223.291 1.993 0 40 BDAB Nc1cnc2cc(Br)ccn12 82695067 JSUNLBBDEJGVIZ-UHFFFAOYSA-N 212.050 1.679 0 40 BDAB CCOC(=O)c1nn(-c2ccc(F)cc2)nc1C 45920320 ZQWRQIVHWYHECK-UHFFFAOYSA-N 249.245 1.892 0 40 BDAB O=C1CCCc2nc(N3CCSCC3)ncc21 40175461 ALLZLMBNMCEHQT-UHFFFAOYSA-N 249.339 1.549 0 40 BDAB Cc1ccccc1-n1nc(Cl)c(C(=O)O)n1 89263327 QSODUQHJKMWFDE-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB CC1(C)CC(=O)[C@H]2C(c3ccncc3)=NN[C@H]2C1 228925079 UOSFSCRYGFPHMX-JQWIXIFHSA-N 243.310 1.763 0 40 BDAB CN(Cc1ccccc1)c1nsnc1O 85394989 JZKHVEQYUIPANQ-UHFFFAOYSA-N 221.285 1.880 0 40 BDAB COc1ccc2[nH]cc([C@@H](O)CCN)c2c1 82365542 HMBYUKIBVRMZFF-LBPRGKRZSA-N 220.272 1.559 0 40 BDAB NCCn1cccc1-c1nc(C2CC2)no1 96517059 AHECNONTZCQRMH-UHFFFAOYSA-N 218.260 1.374 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1ccc(N)cc1 96524824 KWKNNVLPBMNHNZ-KCJUWKMLSA-N 242.344 1.092 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@@H](N)CC(C)C 96523760 NQJCNCXEKJAXKL-ZDUSSCGKSA-N 238.379 1.534 0 40 BDAB O=C(O)c1cn(C(F)F)nc1Br 96529688 PSCKGTCZOUJKEB-UHFFFAOYSA-N 240.991 1.739 0 40 BDAB COC(=O)[C@H]1c2ccsc2CCN1C(C)=O 90608596 JBEAOLCBIHPKTJ-SNVBAGLBSA-N 239.296 1.367 0 40 BDAB Cn1cc(C(=O)OC[C@]2(C)CCCO2)cn1 96466296 SMSAQKDXZXGSOD-NSHDSACASA-N 224.260 1.146 0 40 BDAB CCCn1cc(CNc2cnn(C)c2C)cn1 256052992 POVAWCNBHZODBD-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB COC(=O)c1cnc(O)c2[nH]c(C)cc12 261279754 UAURXYSBPVIOCU-UHFFFAOYSA-N 206.201 1.364 0 40 BDAB O=C(c1cnco1)N1CCC2(CC1)CC2(F)F 652844517 JQQFGWQEDKLHEX-UHFFFAOYSA-N 242.225 1.936 0 40 BDAB O=C1CC[C@@]2(CCCN(Cc3ncc[nH]3)C2)O1 585282833 IIZKRKNGWSLZMW-GFCCVEGCSA-N 235.287 1.081 0 40 BDAB CCCCOC(=O)[C@H](C)NC(=O)C1CCC1 66150455 HYZHRVHJVZKUMM-VIFPVBQESA-N 227.304 1.635 0 40 BDAB COC(=O)C12CC(SC(C)=O)(C1)C2 953033679 CCIOZFIYADKDHY-UHFFFAOYSA-N 200.259 1.362 0 40 BDAB CC[C@@H]1CCCN([C@@H]2COCC[C@@H]2O)C1 44133792 XVICTMDAKGGWOA-UTUOFQBUSA-N 213.321 1.258 0 40 BDAB COCCNc1nnc(-c2cccnc2)s1 72373457 GKDLLXHNDSXYMP-UHFFFAOYSA-N 236.300 1.658 0 40 BDAB O=C([C@@H]1CCCCO1)N1CCC(F)(F)CC1 684517686 BJNIUMZLVFIKMP-VIFPVBQESA-N 233.258 1.813 0 40 BDAB C[C@H](N)C(=O)N(C)[C@H](C)c1nccs1 79436379 YWMBHAQABXHFTI-NKWVEPMBSA-N 213.306 1.010 0 40 BDAB C[S@@](=O)CCNCc1ccc(Cl)cc1 89493105 CPSWFXDQDGIOGN-AWEZNQCLSA-N 231.748 1.808 0 40 BDAB Cc1nn(C)c(C)c1OC[C@@H](O)COC(C)C 95982540 UKLBXEQPKSBUDS-NSHDSACASA-N 242.319 1.202 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CNCC[C@@H]1F 616568956 JDXULPYBAYEORK-DTWKUNHWSA-N 232.299 1.553 0 40 BDAB Cc1cc(Cl)cc2c(=O)n(C)c(=O)[nH]c12 115227496 CMWNGAZXXUUJCJ-UHFFFAOYSA-N 224.647 1.189 0 40 BDAB Cc1ccc(NC(=O)CSC(=N)N)c(C)c1 5362678 QCISMSVNOJAOCT-UHFFFAOYSA-N 237.328 1.869 0 40 BDAB COc1ccc([C@H](CCN)N(C)C)cc1 11762394 ZWFLWOYYYOIBHR-LBPRGKRZSA-N 208.305 1.647 0 40 BDAB CCOC(=O)CCCn1nc(C)cc1C 12395868 USXSRWUJZNMJRI-UHFFFAOYSA-N 210.277 1.843 0 40 BDAB O=C(CNC1CC1)Nc1cccc(F)c1 19269790 MPKDNCNKPAFQAR-UHFFFAOYSA-N 208.236 1.516 0 40 BDAB CCNC(=O)c1ccc(OCC)c(OC)c1 9974060 PONKIRPQADKQBD-UHFFFAOYSA-N 223.272 1.844 0 40 BDAB Cc1ccoc1C(=O)Nc1nncs1 21215121 YJTAQKOQFAIZGN-UHFFFAOYSA-N 209.230 1.692 0 40 BDAB CC(=O)N(c1nc(C)c(C(=O)O)s1)C(C)C 41127931 YIGGFCVEPOCMJS-UHFFFAOYSA-N 242.300 1.911 0 40 BDAB NC(=O)c1ccsc1Br 95093401 OXDWVLAFVDRFFT-UHFFFAOYSA-N 206.064 1.610 0 40 BDAB CC[C@@H](C)NC(=O)c1cccc(C(N)=O)c1 23081385 SZBFRQMMVOBLDM-MRVPVSSYSA-N 220.272 1.314 0 40 BDAB CNc1snc(C)c1C(=O)N[C@H](C)COC 27473916 IUKWEUZSPQAUEW-ZCFIWIBFSA-N 243.332 1.258 0 40 BDAB C[C@H](Nc1ncnc2c1cnn2C)[C@@H]1CCCO1 31526866 DVUUFKHHVFLYHA-WPRPVWTQSA-N 247.302 1.343 0 40 BDAB COC(=O)NC[C@H](CCSC)OC 1775968510 OYRRGFRSJSASGD-ZETCQYMHSA-N 207.295 1.111 0 40 BDAB COc1ccccc1[C@@H]1C[C@H]2CC[C@@H](N2)[C@H]1O 248266464 ZIUHFKNTAABPLR-LEKOTGGOSA-N 233.311 1.664 0 40 BDAB NCc1cc(-c2ccc3c(c2)OCCO3)on1 20270366 UORCYZBBWDHUJM-UHFFFAOYSA-N 232.239 1.572 0 40 BDAB O=C1NCCC[C@@H]1NC1Cc2ccccc2C1 50394937 HQRHDQPVEPQPJE-ZDUSSCGKSA-N 230.311 1.022 0 40 BDAB CC(C)c1noc(CN2C[C@@H](C)O[C@H](C)C2)n1 40489557 LBWAVFWYJPJZBA-NXEZZACHSA-N 239.319 1.802 0 40 BDAB C=C1C(C)=Nc2c(OC(C)C)nc(N)nc2N1C 339432 OZVFQIBURKRNCP-UHFFFAOYSA-N 247.302 1.902 0 40 BDAB O=C(CCC1CCCC1)N1CCC(O)CC1 32732132 RUVGHRYLNFOMQM-UHFFFAOYSA-N 225.332 1.940 0 40 BDAB Cc1cc(CNC(=O)[C@H]2CCCN2)ccc1F 32904054 BNMQRPHAHZZLKG-GFCCVEGCSA-N 236.290 1.502 0 40 BDAB CC(C)C(=O)N1CCN(C(=O)C(C)(C)C)CC1 32903676 FHZZXWULJPJIAJ-UHFFFAOYSA-N 240.347 1.359 0 40 BDAB C1CCc2c(nnc3c2-c2nonc2CC3)C1 341867 GFLAUDVXUZPKKM-UHFFFAOYSA-N 228.255 1.504 0 40 BDAB COC(=O)c1ccccc1OCCCN 12417876 DHXCJUPUYIENRV-UHFFFAOYSA-N 209.245 1.201 0 40 BDAB in-vitro CCCN1CCN(C(=O)N(CC)CC)CC1 47698113 HZETZYTXHPGRTE-UHFFFAOYSA-N 227.352 1.476 0 40 BDAB O=C(O)c1cnn2c1NCC[C@H]2C(F)(F)F 2537083 NIAZXMDUIWSZGJ-YFKPBYRVSA-N 235.165 1.500 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(OCC(N)=O)cc1 23100482 DYCPSVUPUCIGLZ-KCJUWKMLSA-N 248.282 1.145 0 40 BDAB CC(C)(C)OC(=O)NC(C)(C)C(=N)N 42462952 DCXBIFZMNZLFKT-UHFFFAOYSA-N 201.270 1.226 0 40 BDAB CC(C)C[C@@]1(C2CCCC2)NC(=O)NC1=O 2042045 GAWFYANFPSXPSQ-LBPRGKRZSA-N 224.304 1.801 0 40 BDAB COC(=O)[C@@H]1CN(c2ccccc2)CCC1=O 3633638 DMDHVVYYWZYVIK-LLVKDONJSA-N 233.267 1.255 0 40 BDAB CC[C@H](C)NC(=S)N1CCN(CC)CC1 4216691 GUYGSWQUGVKSAM-JTQLQIEISA-N 229.393 1.297 0 40 BDAB COc1cc(C[C@H]2CCNC2)cc(OC)c1 42784208 GWUAELDIEVLACQ-SNVBAGLBSA-N 221.300 1.856 0 40 BDAB in-vitro Cc1cc(=O)oc2c1c(O)nn2-c1ccccc1 6484217 XEDLTGCKAVURFI-UHFFFAOYSA-N 242.234 1.993 0 40 BDAB C[C@@H]1CC(=O)N=C(SC(=O)c2ccccc2)N1 6794848 BKBLKMDDKXOOGR-MRVPVSSYSA-N 248.307 1.824 0 40 BDAB Cc1ccc(NC(=S)NCCN(C)C)nc1 7143550 HDNTVAZHEKKFHE-UHFFFAOYSA-N 238.360 1.238 0 40 BDAB O=C(O)CCC(=O)Nc1nc2ccccc2[nH]1 1516328 BAJILOQVAQUQQZ-UHFFFAOYSA-N 233.227 1.366 0 40 BDAB CNc1ncnc2c1cnn2-c1ccccc1 1672928 ZRRSRZDWRAGYSZ-UHFFFAOYSA-N 225.255 1.857 0 40 BDAB in-vitro CC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(C)C 84718797 DSNMZIKEXFWCBU-SCZZXKLOSA-N 214.309 1.062 0 40 BDAB CCNC(=O)c1cnn(-c2ccccc2)c1 57547881 GUCSKMFDSGMMTK-UHFFFAOYSA-N 215.256 1.622 0 40 BDAB CCOC(=O)N[C@@H]1[C@@H](O)[C@]2(C)CC[C@@H]1C2(C)C 100364712 ZPRXYQLZYUPPGR-XHSYRHOGSA-N 241.331 1.918 0 40 BDAB N=C(N)NCc1csc2ccccc12 58326830 IBGGLKFLKVSPJX-UHFFFAOYSA-N 205.286 1.884 0 40 BDAB CC1CCC(NC(=O)[C@H](C)n2cncn2)CC1 27580688 DLECMMCTIAFAMQ-YVNMAJEFSA-N 236.319 1.534 0 40 BDAB COc1ccccc1C(=O)CCC(=O)O 2243631 IBALGUDKXXOXIM-UHFFFAOYSA-N 208.213 1.743 0 40 BDAB Cc1nc(N2CCCCC2)sc1CN 45206741 SSSMOQMMHTZINF-UHFFFAOYSA-N 211.334 1.901 0 40 BDAB Cc1ccoc1C(=O)N1C[C@@H](C)OC[C@@H]1C 45448404 ZQMPXNGVMHULHA-VHSXEESVSA-N 223.272 1.837 0 40 BDAB CCc1ccc2c(c1)c(=O)ccn2CC(=O)OC 62719706 FEUQPBAORJGCJI-UHFFFAOYSA-N 245.278 1.737 0 40 BDAB NCc1cccc(NC(=O)NC2CC2)c1 36720801 KWXOABDLSFLMJP-UHFFFAOYSA-N 205.261 1.429 0 40 BDAB in-vitro CCOC(=O)C(=O)Nc1cccc(SC)c1 2577807 YABPILRWVFFHRQ-UHFFFAOYSA-N 239.296 1.910 0 40 BDAB NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 11891813 DLKSTTMQPSJCID-MRVPVSSYSA-N 212.243 1.750 0 40 BDAB in-vitro COc1ccc(NC(=O)c2ccccn2)c(N)c1 22148241 IYLVKKPQCAOFLA-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB O=c1cc(CN2CCCCC2)nc2sccn12 2659151 LIOIAZUHAQPQRB-UHFFFAOYSA-N 249.339 1.742 0 40 BDAB O=C(O)C[C@@H]1CCCCN1C(=O)c1ccccn1 38026336 NLFVABFXKYRZJE-JTQLQIEISA-N 248.282 1.551 0 40 BDAB O=C(O)[C@@]1(Cc2ccccc2F)CCCN1 4240949 BWPBAGONMSRISC-LBPRGKRZSA-N 223.247 1.575 0 40 BDAB CNC(=O)CSc1ncnc2ccccc12 6379425 OWHMAOKKHWZKQJ-UHFFFAOYSA-N 233.296 1.468 0 40 BDAB C[C@@H]1C[C@H](N(C)Cc2ccc(F)cc2)C(=O)O1 65554902 YNUMAGASWBQHFV-SKDRFNHKSA-N 237.274 1.962 0 40 BDAB CC(=O)Nc1ccccc1OCC(=O)NC1CC1 5442519 OGAQXQMBWPHLKC-UHFFFAOYSA-N 248.282 1.302 0 40 BDAB O=C(CN1CCSC1=O)Nc1nccs1 7441268 RVNDDNLOBJNJOY-UHFFFAOYSA-N 243.313 1.250 0 40 BDAB Cc1ccccc1C[C@@H](C)NC[C@]1(O)CCOC1 90849988 MCMYYQAAAIHSOE-UKRRQHHQSA-N 249.354 1.667 0 40 BDAB COc1cccc(C(N)=O)c1Br 91363991 QOEMGYNKVUKZED-UHFFFAOYSA-N 230.061 1.557 0 40 BDAB CC[C@H]1CN(CC=C(C)C)CCN1CCOC 70018304 FJVRPSXPSJMOSN-AWEZNQCLSA-N 240.391 1.995 0 40 BDAB CC[C@](C)(NCC(=O)OC)c1nccs1 72684993 YPTVRDNYIDKLRZ-JTQLQIEISA-N 228.317 1.531 0 40 BDAB O=C(O)c1ccn(CC(F)(F)C(F)F)n1 20348883 UQXCIXVDNOETDW-UHFFFAOYSA-N 226.129 1.482 0 40 BDAB COC[C@@H](O)CN[C@@H](C)c1nc(C)cs1 70733739 ARPXYYBQYZLVFS-IUCAKERBSA-N 230.333 1.109 0 40 BDAB Cc1ccc(OC[C@H]2CCOC2)c(CO)c1 70955829 ARMPBKCXEDXYII-NSHDSACASA-N 222.284 1.903 0 40 BDAB in-vitro CCOc1ccc([C@H](NC)C(=O)O)cc1 37181119 LJBVNJVYFCYQBK-JTQLQIEISA-N 209.245 1.430 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCCNC2)c1F 84945471 ZGFOCXPPTMDJCG-SNVBAGLBSA-N 236.290 1.616 0 40 BDAB CC(C)(NC(=O)C1C(C)(C)C1(C)C)C(=O)O 85709316 NIZONDPYHZIDPN-UHFFFAOYSA-N 227.304 1.648 0 40 BDAB OCCCN(CCn1cncn1)c1ccccc1 85901813 KBQMTUSCHLTYHQ-UHFFFAOYSA-N 246.314 1.167 0 40 BDAB CN[C@H](CO)c1ccc(C(F)(F)F)cc1 38121262 XMIUEEBDEWNEOF-SECBINFHSA-N 219.206 1.958 0 40 BDAB CCOC(=O)CCNCCCN(CC)CC 36667889 URQSJKMHXOCTGI-UHFFFAOYSA-N 230.352 1.261 0 40 BDAB Nc1ccccc1N1CCC[C@H](CO)C1 36227028 XJMMZTGZKRRHSJ-JTQLQIEISA-N 206.289 1.478 0 40 BDAB CCCC[C@@H]1C[C@@H](OCCOC)CN1 217864141 VXEYEVIROCLAAV-GHMZBOCLSA-N 201.310 1.570 0 40 BDAB CCN(Cc1cccc(F)c1)C(=O)[C@H](C)N 37801007 SJFIODQDWOYOLH-VIFPVBQESA-N 224.279 1.521 0 40 BDAB COc1ccc(CCN2CCCNCC2)cc1 36946413 GPNVJKHGKNHSQU-UHFFFAOYSA-N 234.343 1.533 0 40 BDAB Cc1cc(C(=O)O)cnc1N1CCCC1 72221129 LUZMKDTWVIOVJE-UHFFFAOYSA-N 206.245 1.688 0 40 BDAB C[C@@H](O)c1ccc(OC(C)(C)C(=O)O)cc1 73633256 OZMWKLPYGYMDEJ-MRVPVSSYSA-N 224.256 1.982 0 40 BDAB C[C@H](SCC(=O)N[C@@H](C)C1CC1)C(=O)O 32745095 YHLIVGODCRZVBC-BQBZGAKWSA-N 231.317 1.107 0 40 BDAB FC(F)(F)Cc1noc([C@@H]2CCCNC2)n1 42413010 VQBOCTFGLCRFOX-ZCFIWIBFSA-N 235.209 1.641 0 40 BDAB CNC[C@@H](OC)c1ccc2c(c1)OCO2 62711421 JXHXORIOHDNMIB-LLVKDONJSA-N 209.245 1.322 0 40 BDAB in-vitro C[C@H]1C[C@H]1C(=O)NC1CCN(C2CC2)CC1 43937691 VSPSYRHBGGJCKH-JOYOIKCWSA-N 222.332 1.385 0 40 BDAB CCN(CC)c1ccc(N)cc1C(=O)OC 41046087 IFVWXVIDTUSBPT-UHFFFAOYSA-N 222.288 1.902 0 40 BDAB Cc1ccnc(I)c1N 223229830 XUSGWEAONIVAHJ-UHFFFAOYSA-N 234.040 1.577 0 40 BDAB CC(=O)NC(C)(C)c1cn(-c2ccccc2)nn1 89954577 IVQWNSUVAZFRDC-UHFFFAOYSA-N 244.298 1.639 0 40 BDAB Cc1nc(C2CC2)cc(-n2cnc(C(=O)O)c2)n1 96517359 PUXJYSAGSVQAJG-UHFFFAOYSA-N 244.254 1.546 0 40 BDAB NC[C@@H](O)COCc1ccc(C(F)(F)F)cc1 95096245 LCWCUDABKSINEK-SNVBAGLBSA-N 249.232 1.542 0 40 BDAB CS(=O)(=O)[C@H]1C[C@H]1c1cccc(N)c1 96510133 MHCWBJKOHUIEQX-UWVGGRQHSA-N 211.286 1.169 0 40 BDAB O=C(NC[C@@H](CO)c1ccccc1)C1CC=CC1 96461755 OETMECRZUOAITH-AWEZNQCLSA-N 245.322 1.845 0 40 BDAB CCOC(=O)C(=O)N(CC)c1ccccc1 2753176 WUESJEVHGVHNSV-UHFFFAOYSA-N 221.256 1.603 0 40 BDAB C[C@@H]1CC2(CO1)CC(N1CCc3n[nH]cc3C1)C2 895541029 NAGZRBSGJUUTRR-PWQPVHBWSA-N 247.342 1.725 0 40 BDAB COCCNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C 36704209 ALEXQCVIKWQWQU-GMTAPVOTSA-N 244.404 1.922 0 40 BDAB CCN(CC)CC1CCN(CC(=O)OC)CC1 47978049 CZNSMMHCHGBMCX-UHFFFAOYSA-N 242.363 1.213 0 40 BDAB C[C@](O)(CNC(=O)c1cccc(F)c1)C1CC1 62021573 LUZHMDIBFMJISJ-ZDUSSCGKSA-N 237.274 1.717 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CC[C@@H](F)[C@@H]1CNC2 167207993 LTYWGNZNVSBEFB-YGOYTEALSA-N 244.310 1.601 0 40 BDAB O[C@@H]1CCN(c2ncc(Cl)cc2F)C1 79299021 HRFPJZXMQILLIM-SSDOTTSWSA-N 216.643 1.445 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccnc(C(C)C)n1 195574044 LMSNPQKTZDGRCB-JTQLQIEISA-N 249.314 1.742 0 40 BDAB C/C=C/C(=O)N1CCC[C@@H](Oc2ncccn2)C1 575613718 SLAMZJIPYZMFKW-XGQHYKRYSA-N 247.298 1.423 0 40 BDAB CO[C@@H](O)[C@H](C)Sc1nc(C)cc(C)n1 1554503153 KYFRZYGDLVFNFH-DTWKUNHWSA-N 228.317 1.539 0 40 BDAB Oc1ncc(-c2nc3ccccc3o2)cn1 5323810 KYJHBZYFZYNTPE-UHFFFAOYSA-N 213.196 1.990 0 40 BDAB O=C(O)[C@@](O)(c1ccccc1)c1ccco1 16922047 WRDWRFQPCQESHV-GFCCVEGCSA-N 218.208 1.600 0 40 BDAB Cc1ccc(C(=O)CN2CCOCC2)c(C)c1 19939551 JTHBWZFNCCCPCC-UHFFFAOYSA-N 233.311 1.818 0 40 BDAB CCN1C(=O)/C(=C\c2cccs2)NC1=S 6401104 OJBKLEQQOXUUPB-SOFGYWHQSA-N 238.337 1.826 0 40 BDAB CC1(C)CO[C@@H](c2ccc3c(c2)OCO3)N1 1690884 BOQQKDWUGNTJJY-NSHDSACASA-N 221.256 1.812 0 40 BDAB CCNC(=O)c1cnn(Cc2ccccc2)c1 225889294 VCARZZOLIODQQR-UHFFFAOYSA-N 229.283 1.681 0 40 BDAB CCc1nnc(Sc2ccc(C=O)o2)[nH]1 14162088 DHFHUHPMWXAQMU-UHFFFAOYSA-N 223.257 1.924 0 40 BDAB COc1ccccc1CC(=O)NCC(F)(F)F 42236679 ZVQBOMOSVPUDAZ-UHFFFAOYSA-N 247.216 1.916 0 40 BDAB CCN1CCC2(C1)CN(C(=O)C1(F)CCC1)C2 1565552601 OQBBVLXPVDZELP-UHFFFAOYSA-N 240.322 1.433 0 40 BDAB Cn1nc(C2CCC2)n(CC(F)(F)F)c1=O 585652199 XRUSQWXXTGGFAW-UHFFFAOYSA-N 235.209 1.412 0 40 BDAB CN(Cc1ccccc1)C[C@H]1CCCN1 20072509 MIFUGVARDDDKRU-CYBMUJFWSA-N 204.317 1.870 0 40 BDAB CCCN(CCC)C(=O)n1cc[n+](C)c1 32628708 CRBPESYZOLIQBL-UHFFFAOYSA-N 210.301 1.403 0 40 BDAB in-vitro O=C(O)c1ccc(-c2cncnc2)cc1F 52886550 RMUQWUBAIYXPGE-UHFFFAOYSA-N 218.187 1.981 0 40 BDAB in-vitro CCCn1nnc(NC(=O)/C=C/c2ccco2)n1 530111 IZFYROQHULUNDU-AATRIKPKSA-N 247.258 1.328 0 40 BDAB C[C@@H]1OC[C@@H](Cc2ccc(Cl)cc2)NC1=O 1857795268 ZGOVTGCSMYXJFQ-GZMMTYOYSA-N 239.702 1.786 0 40 BDAB Cc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1 240229 DGIGORABYWFPSU-VHSXEESVSA-N 223.297 1.783 0 40 BDAB COc1cccc(O[C@@H]2CCCNC2)c1 12359723 WOXIEWHYYNLTGH-GFCCVEGCSA-N 207.273 1.826 0 40 BDAB in-vitro CC[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccco1 78534966 VILFIRDJCCMWOX-QRGHLMKCSA-N 248.282 1.030 0 40 BDAB CCOC(=O)c1cc(OCC)nc(SC)n1 1681566 IQEQOZKFCQWGMO-UHFFFAOYSA-N 242.300 1.774 0 40 BDAB O=C1Nc2ccccc2[C@]12CNCS2 1723909 MREHXSZBHQKWKH-SNVBAGLBSA-N 206.270 1.128 0 40 BDAB O=c1[nH]c(=S)n(CCO)c2ccccc12 2127224 DCPZWVPKLMVCKQ-UHFFFAOYSA-N 222.269 1.051 0 40 BDAB O=C1C[C@@H](Sc2ccccc2)[C@@H]2CO[C@H]1O2 2570289 DHCDASQHIRYVRW-TUAOUCFPSA-N 236.292 1.862 0 40 BDAB CN(CC1CCOCC1)C[C@H]1CCCNC1 42783260 MOODZKXNWUAEJL-ZDUSSCGKSA-N 226.364 1.344 0 40 BDAB COc1cccc2[nH]c(C(=O)O)c(NC(C)=O)c12 6857002 GYZNBPPPOFFGMG-UHFFFAOYSA-N 248.238 1.833 0 40 BDAB COC[C@H](O)CN1CCC[C@H](C(C)C)CC1 106853888 PCGANPZUXZHYLQ-QWHCGFSZSA-N 229.364 1.752 0 40 BDAB Cn1cnnc1S[C@@H]1CCCCC1=O 35184230 XSSZXOKIXCDXJO-MRVPVSSYSA-N 211.290 1.419 0 40 BDAB COCCn1cc(CN)c2ccccc21 9280171 ZXLIFBORVYKDHN-UHFFFAOYSA-N 204.273 1.746 0 40 BDAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)NC2=O 3270837 WEMSWZNPULDTJM-CPCISQLKSA-N 210.277 1.411 0 40 BDAB in-vitro Cc1cc(C(F)(F)F)nc(O)c1C(N)=O 72233893 ISPYTJOFALZLCQ-UHFFFAOYSA-N 220.150 1.213 0 40 BDAB CCC[C@](C)(NC(=O)c1ccoc1)C(=O)O 36337486 PXESCESKERVOKN-NSHDSACASA-N 225.244 1.653 0 40 BDAB O=C(NCc1ccccc1)NN1CCCCC1 12735312 GHFKIPTWWVEUFK-UHFFFAOYSA-N 233.315 1.887 0 40 BDAB Oc1cc(F)cc([C@@]2(O)C[C@@H]3CO[C@@H](C2)O3)c1 100266833 JMYGBFCVBIBNMP-IJLUTSLNSA-N 240.230 1.254 0 40 BDAB CCOC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100267383 HYUWGSZNIJZDOD-RYUDHWBXSA-N 226.272 1.671 0 40 BDAB Cc1ccccc1[C@@H](N)c1nccn1C 11735285 ATFKCVQCMOZUAS-LLVKDONJSA-N 201.273 1.777 0 40 BDAB c1cc2c(cc1CNCC1CC1)OCO2 36904295 NPAVSLGWIDMBSO-UHFFFAOYSA-N 205.257 1.915 0 40 BDAB CCN(CC)CCOc1ccccc1CN 11801017 QKTZEXRCEPPMOB-UHFFFAOYSA-N 222.332 1.866 0 40 BDAB in-vitro CCOC(=O)Nc1nc(CC(=O)O)cs1 11920136 FQHHRORNSKKZOC-UHFFFAOYSA-N 230.245 1.339 0 40 BDAB CCn1cc(C(=O)N2CCC(C)CC2)cn1 28576476 MCOWDMPXMTXAGF-UHFFFAOYSA-N 221.304 1.775 0 40 BDAB CN(C)CC(=O)Nc1ccc(F)c(Cl)c1 13323059 GFULNKFHDMGVES-UHFFFAOYSA-N 230.670 1.979 0 40 BDAB O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)c1cccs1 13400557 CVMANSFIKWZMOH-BHNWBGBOSA-N 237.280 1.293 0 40 BDAB Cc1ccc2[nH]c3c(=O)n(C)cnc3c2c1 4065560 ZEGJPAYKAJKQEM-UHFFFAOYSA-N 213.240 1.723 0 40 BDAB COC(=O)c1ccc2c(c1)OCC[C@@]21CCN1 306145512 HGIMZXDCWJMDFL-ZDUSSCGKSA-N 233.267 1.444 0 40 BDAB Cc1ccc(OCC(=O)N[C@@H](C)C2CC2)cn1 65591216 NUEOZGYIENOXDA-JTQLQIEISA-N 234.299 1.684 0 40 BDAB CCOCc1nnc(NC(C)=O)s1 4510357 RTXPIYKRCQNNEH-UHFFFAOYSA-N 201.251 1.033 0 40 BDAB CNC(=O)CSCc1ccccc1C 6504706 QLYQUIDTYAXRCU-UHFFFAOYSA-N 209.314 1.974 0 40 BDAB O=c1cc(CSCCO)c2ccccc2[nH]1 4632189 RNYIPPJANSFKBW-UHFFFAOYSA-N 235.308 1.754 0 40 BDAB CO[C@@H](C)C(=O)NC[C@@H]1CCCS1 96462160 ZVXKPMQNOQXRBC-YUMQZZPRSA-N 203.307 1.033 0 40 BDAB CCCC(=O)N1CC[C@@]2(Cc3nccn3C2)C1 306129812 INOCSCAGHXXKSA-ZDUSSCGKSA-N 233.315 1.458 0 40 BDAB CCN(CC)C(=O)c1cccc(OC)n1 82316511 CCOYRWVFTQJMMG-UHFFFAOYSA-N 208.261 1.572 0 40 BDAB Cc1ccc(O)c(CN2CCC([C@H](C)N)CC2)n1 91996122 RBEGOPUINFJNEL-NSHDSACASA-N 249.358 1.655 0 40 BDAB Cc1nc(OCC(=O)N(C)C)c2ccccc2n1 8924263 MVGNESRTNXVIHM-UHFFFAOYSA-N 245.282 1.405 0 40 BDAB CC(C)N(C)C(=O)[C@@H]1CC(=O)N(C(C)C)C1 97214211 GKDSKNUPDVEWQX-SNVBAGLBSA-N 226.320 1.110 0 40 BDAB Cc1ccoc1CN1CCCC2(C1)OCCO2 97377027 SLDOKAZQXNOUCL-UHFFFAOYSA-N 237.299 1.927 0 40 BDAB Cn1ccc(NC(=O)c2ccccc2O)n1 22475678 VOHUKTUYGNSYEQ-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB O=C1NC(C2CC2)(C2CC2)C(=O)N1CC1CC1 89598164 JIITUVCFOOUYIJ-UHFFFAOYSA-N 234.299 1.507 0 40 BDAB C[C@H](N)c1nc(-c2cccc(F)c2)n[nH]1 61843966 WWHIKBSIFJHGME-LURJTMIESA-N 206.224 1.631 0 40 BDAB C[C@H]1CN(c2ncc(F)cn2)C[C@H](C)S1 301792509 RTCIMXCPCBTAHU-YUMQZZPRSA-N 227.308 1.946 0 40 BDAB Cc1cc(N2CCCC2)ncc1CCO 72223488 DZRXVQYURVHJIV-UHFFFAOYSA-N 206.289 1.525 0 40 BDAB CSCC[C@H](N)c1nnc(C(C)C)o1 72210630 PSRVQBUIKBAKAF-ZETCQYMHSA-N 215.322 1.946 0 40 BDAB Cn1cc(-c2[nH]nc3c(C(=O)O)cccc23)cn1 31992031 GZTDOJINWUNZSG-UHFFFAOYSA-N 242.238 1.662 0 40 BDAB CCC1=NO/C(=C2\C=CC=CC2=O)N1C 38179186 PTOBIOOGPVPBEQ-DHZHZOJOSA-N 204.229 1.579 0 40 BDAB C[C@@H]1CNCCN1Cc1cc(F)cc(F)c1 71978868 WPVGFUHATFANCG-SECBINFHSA-N 226.270 1.759 0 40 BDAB NCCN1C(=O)S[C@H](c2ccccc2)C1=O 39320082 SJOQKMLNLDPVMN-SECBINFHSA-N 236.296 1.382 0 40 BDAB Cc1cc(CO)cnc1I 72225948 MPUHCKSOVRQMLG-UHFFFAOYSA-N 249.051 1.487 0 40 BDAB Cc1cc(CN(C)C(=O)c2ccccn2)no1 44916727 KJFAVYYIDODLGK-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB CC(=O)NCC[C@H]1CCCN1c1cc(C)ncn1 72369035 NMUPGVVMFSILDA-GFCCVEGCSA-N 248.330 1.280 0 40 BDAB Nc1cccc2c1CCN2C[C@H]1CCCO1 70614470 YGDCMIHQWHGAAR-SNVBAGLBSA-N 218.300 1.810 0 40 BDAB Cc1noc(CNC(=O)Cc2ccc(F)cc2)n1 44226782 HLJYQCVMJKKENV-UHFFFAOYSA-N 249.245 1.376 0 40 BDAB O=C(O)CC(CC(=O)O)[C@H]1CCCSC1 77319452 YVDMFSZJTMUQKJ-ZETCQYMHSA-N 232.301 1.695 0 40 BDAB in-vitro O=C(NCC1CCC1)[C@H]1NCCc2ccccc21 49843586 BOPGNIJZSSCABW-AWEZNQCLSA-N 244.338 1.790 0 40 BDAB Nc1cccc(OCC(=O)Nc2cccnc2)c1 40292558 LWRJQHQSEOTHEY-UHFFFAOYSA-N 243.266 1.681 0 40 BDAB NCCc1nc(Br)c2ccccn12 83253538 URGAIJBYPZFYNL-UHFFFAOYSA-N 240.104 1.598 0 40 BDAB Cc1cc(C(=O)N2CC[C@@H](N)C2)ccc1F 63058171 QTVQYBMPRIFOET-SNVBAGLBSA-N 222.263 1.307 0 40 BDAB C[C@@H](N)[C@H]1CCCN1C(=O)OC(C)(C)C 48045963 WTRLYNKEEJOIGJ-RKDXNWHRSA-N 214.309 1.733 0 40 BDAB Cc1ccc(-n2nc(O)cc2C(=O)O)cc1 82286611 OEVPMZYMJVJZCG-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB O=C(Nc1ccn2nccc2c1)c1ccno1 225594668 YULCRPVHFBCROW-UHFFFAOYSA-N 228.211 1.575 0 40 BDAB CN[C@@H]1CCN(C(=O)Cc2cccs2)C1 84498413 FUIDFDHBHLPZRW-SECBINFHSA-N 224.329 1.111 0 40 BDAB O=C(Nc1cnn([C@@H]2CCOC2)c1)C1CC1 96123038 GKTJNWJJJRCISU-SNVBAGLBSA-N 221.260 1.193 0 40 BDAB COCC(=O)CC(=O)OCc1ccccc1 142737382 WUJLPUKKMYKAPB-UHFFFAOYSA-N 222.240 1.335 0 40 BDAB Cc1cc(NCc2cnn(C)c2)n(C)n1 237758643 QHZSTQTXFHGAED-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CC[C@H]1CCCCN1c1nn(C)cc1N 95836676 VWMFOUHFUGWCAV-VIFPVBQESA-N 208.309 1.771 0 40 BDAB CC(C)OC(=O)c1cccc(-n2cnnc2)c1 95117832 IRNKOVJCRZQREE-UHFFFAOYSA-N 231.255 1.833 0 40 BDAB N[C@@H]1CCCc2c1ccc(=O)n2CC1CC1 96510620 MFVZJOSTTMZRIB-LLVKDONJSA-N 218.300 1.594 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1ccccc1Cl 96526027 BDBXBHYBBKDUBT-VHSXEESVSA-N 224.691 1.571 0 40 BDAB COc1ccc2c(C)c(CO)n(C)c2c1 96029618 WMHBMEQJCZXMTM-UHFFFAOYSA-N 205.257 1.988 0 40 BDAB CN(CC(F)F)C(=O)[C@@H]1CCC[C@H](O)C1 336623141 HUTHNLHLCZIPEK-SFYZADRCSA-N 221.247 1.261 0 40 BDAB CNC(=O)CCOC(=O)c1ccc(Cl)cc1 96452526 RDEAKLFNOVDUIB-UHFFFAOYSA-N 241.674 1.633 0 40 BDAB CO[C@@H]1CN(CC2CCCC2)Cc2ccnn2C1 247904009 WOHINVVYMXZEIL-CQSZACIVSA-N 249.358 1.904 0 40 BDAB Cc1cnc(NC(=O)c2cc(O)ncn2)s1 244986144 JHSKLQOJIFBOKB-UHFFFAOYSA-N 236.256 1.199 0 40 BDAB COc1ccc(C(=O)NC2CCCC2)cn1 26537669 KJHMNDJGEXGWKV-UHFFFAOYSA-N 220.272 1.763 0 40 BDAB Cc1ccc(CNCC(=O)N(C)C)cc1 20054840 RFBGBYRSCPNEHY-UHFFFAOYSA-N 206.289 1.173 0 40 BDAB Cc1cccc(N2CCN(CCO)CC2)c1 31666739 LXPCVUJVXYMQSY-UHFFFAOYSA-N 220.316 1.109 0 40 BDAB OCCNc1ncnc2ccc(F)cc12 41470946 QTGZMPSJQCXZKD-UHFFFAOYSA-N 207.208 1.173 0 40 BDAB COC(=O)c1ccc2c(=O)[nH]ccc2c1 33358968 BQCAZZUXJIYHHO-UHFFFAOYSA-N 203.197 1.315 0 40 BDAB O=C1NCC[C@@H]1n1cc(-c2ccsc2)nn1 641046271 SDQQYJZVWWABLJ-VIFPVBQESA-N 234.284 1.068 0 40 BDAB CC(=O)[C@H]1CCN(c2cc(C)nc(C)n2)C1 390826322 ICXBSCQMPULQRQ-NSHDSACASA-N 219.288 1.509 0 40 BDAB CC(C)(C)OC(=O)N1CCC2(CN)CC1C2 953075133 VIRHEISWAWTFBV-UHFFFAOYSA-N 226.320 1.735 0 40 BDAB CN(C)C1(CNC(=O)c2ccco2)CCCC1 46707954 BISHJJOSOYNDTQ-UHFFFAOYSA-N 236.315 1.884 0 40 BDAB Cc1ccc(NCC(=O)N2CCOCC2)cc1C 58018856 WPNXNDJQWDYNSD-UHFFFAOYSA-N 248.326 1.574 0 40 BDAB COC(=O)c1ccoc1CN1CCCC1 55255675 GHYYNLLNLZWXCR-UHFFFAOYSA-N 209.245 1.662 0 40 BDAB N[C@@H]1CCC(=O)N[C@H]1c1ccccc1F 57495243 BPPKTRSYPZQENX-KOLCDFICSA-N 208.236 1.104 0 40 BDAB CCOC(=O)C(F)(F)[C@H](O)c1ccncc1 40539599 UIQBQRKPJGBTAJ-MRVPVSSYSA-N 231.198 1.313 0 40 BDAB Cn1ccnc(NC(=O)CCC(F)(F)F)c1=O 84321886 JENOSWULZOKWMW-UHFFFAOYSA-N 249.192 1.061 0 40 BDAB NC(=O)[C@H]1CCCN1c1cnc2ccccc2n1 41872614 DSLANAWHTJUXEB-LLVKDONJSA-N 242.282 1.084 0 40 BDAB CO[C@H]1COCCN1C(=O)OC(C)(C)C 95634876 PGLXBLAVDAYETC-QMMMGPOBSA-N 217.265 1.226 0 40 BDAB in-vitro Cc1nnsc1-c1nnc(S)n1C1CC1 100017008 XLMRIINQVDCVHI-UHFFFAOYSA-N 239.329 1.729 0 40 BDAB N=C(N)NC(=N)Nc1cccc(C(F)(F)F)c1 61081 VAVLIBZGJFBQLY-UHFFFAOYSA-N 245.208 1.535 0 40 BDAB CCOC(=O)Cn1nc(C(F)(F)F)cc1O 101618665 ACFHRBXETHCQAT-UHFFFAOYSA-N 238.165 1.171 0 40 BDAB Cc1cc(-c2ccccc2)n2nnnc2n1 390844 DMGAYDAESWFFJV-UHFFFAOYSA-N 211.228 1.495 0 40 BDAB COC(=O)CCNC(=O)C[C@@H](C)C(C)(C)C 84636773 YYJDVLOMCMPIFM-SECBINFHSA-N 229.320 1.738 0 40 BDAB C[C@@H]1CCN[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]21 216678603 NNGQHFTWMLQAJL-VWYCJHECSA-N 240.347 1.994 0 40 BDAB Cc1ccnc([C@H]2CCN(Cc3ncc[nH]3)C2)n1 205694616 QUABZUCZFZHCLW-NSHDSACASA-N 243.314 1.498 0 40 BDAB O=C(O)[C@@H](O)C(F)(F)c1ccc(Cl)cc1 2386445 IGJXGJKGEGKRKI-SSDOTTSWSA-N 236.601 1.877 0 40 BDAB CC[C@H]1CNCC[C@H]1NC(=O)OC(C)(C)C 6780198 VNZZRCPXJDZCIR-VHSXEESVSA-N 228.336 1.899 0 40 BDAB in-vitro O=C(/C=C/c1ccccc1)N[C@@H]1CSC[C@@H]1O 12031758 QFDAGCYGQUDEAG-JIVBQCDMSA-N 249.335 1.292 0 40 BDAB OC[C@@]12CCCC[C@@H]1CN(c1ncccn1)C2 1888843592 FDGNGYLDOXWMHN-YPMHNXCESA-N 233.315 1.466 0 40 BDAB Cn1nnnc1SC(=O)c1ccc(F)cc1 5748903 BCTHUSRZIKBWNM-UHFFFAOYSA-N 238.247 1.282 0 40 BDAB COc1ccccc1CNC(=O)[C@@H](N)C(C)C 11958399 BTLNHXBSZBXFJG-LBPRGKRZSA-N 236.315 1.295 0 40 BDAB Nc1n[nH]c(-c2ccccc2)nc1=S 14982141 YJHHJDAXYQYVPU-UHFFFAOYSA-N 204.258 1.783 0 40 BDAB C[C@@H](Cc1ccc(F)cc1)NC(=O)C1CNC1 19685950 ZTAXFFFEBCOFFU-VIFPVBQESA-N 236.290 1.092 0 40 BDAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN2CCCC[C@@H]12 100069415 FQEQMASDZFXSJI-AGIUHOORSA-N 244.338 1.820 0 40 BDAB biogenic,in-vitro O=C(c1ccc(F)cc1F)N1CCNCC1 21951677 RGXBIPKSNLZMRP-UHFFFAOYSA-N 226.226 1.010 0 40 BDAB in-vitro CS(=O)(=O)c1cccc([C@H]2CCCNC2)c1 22062114 KMVLMAUQHRUFDO-NSHDSACASA-N 239.340 1.557 0 40 BDAB in-vitro COc1cc2nc(C)oc(=O)c2cc1OC 519609 WXCFBRKFNFJAGR-UHFFFAOYSA-N 221.212 1.514 0 40 BDAB biogenic CC1(C)COC(=O)[C@@H]1OC(=O)c1ccccc1 180388 QTABXJDWNLOINP-JTQLQIEISA-N 234.251 1.795 0 40 BDAB Cc1cc2nc(C)c(=O)n(C)c2cc1C 383236 IVURBRPZGWNNLH-UHFFFAOYSA-N 202.257 1.859 0 40 BDAB CCOC(=O)NCC(=O)Nc1ccc(F)cc1 42467045 BMCKYLQVUGQCEH-UHFFFAOYSA-N 240.234 1.510 0 40 BDAB Cc1ccccc1CC(=O)Nc1cc[nH]n1 42413914 IKWZWOASGDETMA-UHFFFAOYSA-N 215.256 1.899 0 40 BDAB CC(=O)N[C@@](C)(C(C)=O)c1ccccc1 1607658 DXBXIMUPYLYVDU-LBPRGKRZSA-N 205.257 1.627 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H](Cc2ccccc2)O1 1628392 LXUZNXPZBPICCV-QWHCGFSZSA-N 236.267 1.534 0 40 BDAB O=C(O)COc1cccc(Cl)c1F 1732266 FUNFNJFSIMDJSH-UHFFFAOYSA-N 204.584 1.943 0 40 BDAB COc1cc(Br)c(F)cn1 2546103 UBOXAHNHAAPUKF-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB COc1ccccc1-c1nnc(NC(C)=O)o1 4275989 FMAOUSXEJVAEAJ-UHFFFAOYSA-N 233.227 1.704 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)NCc1ccco1 54918276 PZUCLSJXDPWBSQ-CYBMUJFWSA-N 244.294 1.466 0 40 BDAB O=C(O)c1cccc(OCc2ncccn2)c1 54458188 MXYNRMOODITLGN-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB CC1=N[S@@](C)(=O)=c2ccc(C)cc2=N1 104215004 OJCFWEJLSCKRAV-AWEZNQCLSA-N 208.286 1.127 0 40 BDAB CCOc1ccc(CNC[C@@H](C)O)cc1OC 8324705 RNDLIFQSKMQGAG-SNVBAGLBSA-N 239.315 1.564 0 40 BDAB O=C(O)c1ccc(-n2cccc2CO)cc1 8701690 XQWGRFHOJTUOGU-UHFFFAOYSA-N 217.224 1.668 0 40 BDAB Cc1noc(C)c1[C@@H]1NCCn2cccc21 26422567 MRHQPZYGYLHPQK-GFCCVEGCSA-N 217.272 1.786 0 40 BDAB COc1ccccc1[C@H](CN)CC(=O)O 57495735 SYJLCBIXKAZNEN-QMMMGPOBSA-N 209.245 1.212 0 40 BDAB CSCC(=O)Nc1ccc2c(c1)CCO2 27128520 WOSRSNZRNNHDCC-UHFFFAOYSA-N 223.297 1.923 0 40 BDAB COc1cccc(-c2noc(NC[C@H](C)O)n2)c1 95403029 UNYOLFKULBVFHC-QMMMGPOBSA-N 249.270 1.538 0 40 BDAB Cc1ccc2c(c1)O[C@@H](C)C(=O)N2CCC(=O)O 57768305 UDQOLDMSBHSSME-VIFPVBQESA-N 249.266 1.584 0 40 BDAB COc1ccc(C)cc1CC(=O)N(C)C 58378471 GUMJSNZLEOLVNJ-UHFFFAOYSA-N 207.273 1.634 0 40 BDAB Cc1nc(N2CCNCC2)c2ccccc2n1 2200425 YSIQEDGYIBDSSH-UHFFFAOYSA-N 228.299 1.348 0 40 BDAB CCn1cc(C(=O)NCc2ccncc2)cn1 28225119 DBCLJBWZAYGMRT-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB COCCNCc1cnn(CC(F)(F)F)c1 54720463 GNULKGLQYZHMGA-UHFFFAOYSA-N 237.225 1.181 0 40 BDAB O=c1[nH]c(N2CCCC2)nc2ccsc12 45918781 YOSSAKQOHNTSCP-UHFFFAOYSA-N 221.285 1.585 0 40 BDAB COC(=O)/C=C(/C)N[C@H](C(=O)O)c1ccccc1 22007570 FMONNRDZPPUEOZ-LAUAKBEESA-N 249.266 1.479 0 40 BDAB CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1 24583463 XGBUMNMADILTBY-UHFFFAOYSA-N 246.310 1.559 0 40 BDAB COc1ccc2c(c1)[C@@H](C(=O)O)CC2=O 3631474 RQQOLRQCNYYVOL-VIFPVBQESA-N 206.197 1.450 0 40 BDAB in-vitro CCNC(=O)NC[C@@H](c1ccc(C)cc1)N(C)C 49371155 SWLHFQPGMXUBBI-ZDUSSCGKSA-N 249.358 1.917 0 40 BDAB CC(C)[C@@H](C(N)=O)n1cc(Cl)cn1 72336335 VMZPAWSIVRCOSX-ZETCQYMHSA-N 201.657 1.219 0 40 BDAB c1coc(-c2nnc(C3CCNCC3)o2)c1 19780347 NDLJCHGJHUGGAS-UHFFFAOYSA-N 219.244 1.797 0 40 BDAB CNC1CCN(Cc2ccc3c(c2)OCO3)CC1 61674880 VANKRDGOJSDJJP-UHFFFAOYSA-N 248.326 1.599 0 40 BDAB COC(=O)c1ccc2cc(N)ccc2n1 26438537 BVRJBSWISQULSV-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB COCCOc1ccc(N)cc1Cl 6678513 XHJPYZKZJFXXDY-UHFFFAOYSA-N 201.653 1.947 0 40 BDAB in-vitro C=C1C(=O)O[C@@H]2[C@H](CCCCCC)OC(=O)[C@H]12 14714532 AENZSPQGLJVLND-HBNTYKKESA-N 238.283 1.980 0 40 BDAB CNc1ncc(Br)c(C(=O)OC)n1 71789040 SPAHRPKPEPZZFG-UHFFFAOYSA-N 246.064 1.067 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)c2ccc(=O)n(C)c2)C1 69369277 JEFKFJBJFDKNRZ-QWRGUYRKSA-N 248.326 1.503 0 40 BDAB c1cnnc(N2CCC[C@@H](NC3CCCC3)C2)c1 69809919 DTDHHGMNNHSUNH-CYBMUJFWSA-N 246.358 1.978 0 40 BDAB CC(C)(C)c1noc([C@@H]2CC[C@@H](CN)O2)n1 87044438 VSCZJJSKWWGIHJ-YUMQZZPRSA-N 225.292 1.546 0 40 BDAB Cc1ccc([C@H]2CCCN2C(=O)CN)cc1C 83906044 WFBXTTXGMXIBEY-CYBMUJFWSA-N 232.327 1.926 0 40 BDAB c1cc(-c2nc(C3CCNCC3)no2)ccn1 62253262 KIIAEBNUANLOJT-UHFFFAOYSA-N 230.271 1.599 0 40 BDAB C[C@@H](C(=O)O)N1C(=O)CCCc2ccccc21 32919056 NXTIVKFWBOWRDP-VIFPVBQESA-N 233.267 1.829 0 40 BDAB NCc1ccnc2[nH]cc(Br)c12 219727262 MBPHBZNJGXMRMH-UHFFFAOYSA-N 226.077 1.784 0 40 BDAB COC(=O)CC[C@H]1CCC(=O)N(C)CC1 217778869 LYOOADKADSTSNM-SECBINFHSA-N 213.277 1.198 0 40 BDAB CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 77918773 LWTOBYXJTDIFEF-DTWKUNHWSA-N 231.292 1.003 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1c[nH]c(=O)c(C)c1 72217992 HORLNPOFKLBNAT-GFCCVEGCSA-N 234.299 1.757 0 40 BDAB O=C(CSc1ncc[nH]1)NCc1cccnc1 78995110 SRSBEVOXQQCXFT-UHFFFAOYSA-N 248.311 1.213 0 40 BDAB Oc1cccc(Nc2ncnc3[nH]cnc23)c1 32096108 SCOVKBKBHQASDN-UHFFFAOYSA-N 227.227 1.802 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1C(N)=O 38842794 IPZHOKFZGXCJJP-SFYZADRCSA-N 228.292 1.165 0 40 BDAB CCC[C@@H]1NC(=O)N(C)C(C)=C1C(=O)OCC 210343032 FJVUSSBQGNDFFG-VIFPVBQESA-N 240.303 1.647 0 40 BDAB CC(C)[C@H](N)C(=O)N[C@@H](C)c1ccccn1 35694969 HKXMBRHRQZSLDA-ONGXEEELSA-N 221.304 1.242 0 40 BDAB CCCNS(=O)(=O)c1cccc(OC)c1 74933302 NUCKBKYGAMYTQV-UHFFFAOYSA-N 229.301 1.384 0 40 BDAB O=C(OCC[C@@H]1CCCCN1)C1CCC1 42769288 NBGFVXKCVOQTNT-NSHDSACASA-N 211.305 1.862 0 40 BDAB C[C@@H](c1ccccc1)N(C)C(=O)c1cn[nH]n1 48890079 HGMIXKFLOOEESK-VIFPVBQESA-N 230.271 1.638 0 40 BDAB O=C([C@@H]1CCCO1)N1CC[C@@H]2CCCC[C@@H]21 89818683 YIHCVDLXQGMVJM-SRVKXCTJSA-N 223.316 1.957 0 40 BDAB Nc1cccc(Cl)c1N1CC[C@H](O)C1 42783199 LCLKHRIVEVLKNL-ZETCQYMHSA-N 212.680 1.493 0 40 BDAB Cc1nc([C@@H](N)c2ccccc2)nn1C 82531775 PWDJVMJLOILFSA-JTQLQIEISA-N 202.261 1.172 0 40 BDAB CC(=O)Nc1cccc2c(C)cnnc12 85398982 TXWPEXWQHDFOMV-UHFFFAOYSA-N 201.229 1.897 0 40 BDAB O=C(O)[C@H]1Cc2[nH]c3ccccc3c2C1 82912786 CZPPLLMBYBGABA-SSDOTTSWSA-N 201.225 1.967 0 40 BDAB CCOC(=O)c1cnn2cccc(C)c12 196356953 UWJQYTAMOWJIMY-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB CC(C)[C@H](C[C@H]1CCCCN1)OC1COC1 96530075 ABEUXFLSJOQJDM-YPMHNXCESA-N 227.348 1.959 0 40 BDAB CC1(C)COCCN1C(=O)c1cccs1 36101947 BIHPBZRMRQIKQS-UHFFFAOYSA-N 225.313 1.999 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@@H]1CCn2cncc2C1 96785906 YPYWTJPPEWKECY-VXGBXAGGSA-N 247.342 1.847 0 40 BDAB Cc1nn(CCF)c(C(=O)O)c1Cl 95098653 WRUYMWUWSWFKAR-UHFFFAOYSA-N 206.604 1.513 0 40 BDAB CCN1C(=O)[C@H](N)[C@H]1c1ccccc1Cl 96526031 BDBXBHYBBKDUBT-NXEZZACHSA-N 224.691 1.571 0 40 BDAB C[C@H]1CN(C(=O)[C@@H]2CCCS2)CCS1 95962380 GPQIRUKKWCXOPN-IUCAKERBSA-N 231.386 1.846 0 40 BDAB CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccc[nH]1)C2 248375579 BBQIXJSZEOHFJN-WCQGTBRESA-N 234.299 1.654 0 40 BDAB CCN(CC)CCNCc1ccn(CC)n1 256054083 UWPIQSGYCFPFDK-UHFFFAOYSA-N 224.352 1.334 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@@H]1c1cccc(F)c1 256049605 APZSWNIGUDUGQY-MNOVXSKESA-N 236.290 1.835 0 40 BDAB CN1CCC[C@@H](c2cncc(-c3ncco3)n2)C1 585261114 YWPCLZYYTURCQW-SNVBAGLBSA-N 244.298 1.941 0 40 BDAB CN1CC[C@@H]2[C@@H](CCN2C(=O)OC(C)(C)C)C1 953028983 HLWCYSDJNMWINP-WDEREUQCSA-N 240.347 1.948 0 40 BDAB CC(C)Oc1ccc(N)cc1-c1nnn[nH]1 95151153 WDWIYKAZIXFTBH-UHFFFAOYSA-N 219.248 1.236 0 40 BDAB Cc1nsc(N(C)C[C@@H](C)C(=O)O)n1 83647475 YKESLBVDMHXDOC-RXMQYKEDSA-N 215.278 1.003 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@@H]1C(=O)O 217135959 DWQURXPFTPMSNN-IWSPIJDZSA-N 241.287 1.717 0 40 BDAB C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)[C@@H]1C(=O)O 14613382 OIFCPZGZZQQDNO-WCTZXXKLSA-N 200.234 1.454 0 40 BDAB endogenous,in-man COC(=O)Cc1cc(=O)c2cc(C)ccc2[nH]1 8628679 DGLUFAIQNISWBT-UHFFFAOYSA-N 231.251 1.552 0 40 BDAB CC(C)(C)NC(=S)SCC(=O)O 5434489 KLIRUTOMSGILDS-UHFFFAOYSA-N 207.320 1.477 0 40 BDAB CN(CCc1ccncc1)CC1CCNCC1 11805334 UQJYBYLDXRPPHM-UHFFFAOYSA-N 233.359 1.556 0 40 BDAB CNCc1ccccc1OCCCN(C)C 12370632 PSLNWMDOKBMVNV-UHFFFAOYSA-N 222.332 1.737 0 40 BDAB in-vitro CC(C)CCSc1nc2[nH]ncc2c(=O)[nH]1 13543787 ZLHYXXYZBDEFOO-UHFFFAOYSA-N 238.316 1.784 0 40 BDAB NCCc1cn(-c2cccc3c2CCCC3)nn1 158123164 SUAGZIQJBUFMLJ-UHFFFAOYSA-N 242.326 1.647 0 40 BDAB CCONC(=O)N(C)Cc1ccncc1 166542520 ZERGIDQYZNQSIC-UHFFFAOYSA-N 209.249 1.175 0 40 BDAB CCOC(=O)c1c(C)[nH]c(C)c1/C=C/C(=O)O 1868599 WCLGMNCYFCZZDZ-AATRIKPKSA-N 237.255 1.906 0 40 BDAB O=C(O)COCC(=O)Nc1cccc(Cl)c1 6471385 FELOZJAKLZUXQX-UHFFFAOYSA-N 243.646 1.380 0 40 BDAB CC(=O)[C@@H]1CCN(Cc2cccnc2)C1 585148627 VMPBBBHVVRXHOV-GFCCVEGCSA-N 204.273 1.493 0 40 BDAB CCn1cnc2cc(NS(C)(=O)=O)ccc21 20215444 LFEOBARSZJDOJT-UHFFFAOYSA-N 239.300 1.428 0 40 BDAB CCn1cc(CNC(=O)c2ccco2)cn1 27918713 WRZFESMSSWZWSP-UHFFFAOYSA-N 219.244 1.426 0 40 BDAB CCN1CCc2c(nnn2-c2ccccc2)C1 4812543 AWGPWKGQRYIHJK-UHFFFAOYSA-N 228.299 1.645 0 40 BDAB C[C@H]1CN(C[C@@H](O)C(F)(F)F)C[C@@H](C)O1 20246614 WVPXEOVLFHYBAJ-GJMOJQLCSA-N 227.226 1.019 0 40 BDAB CC(C)Oc1cccc(CN2CCNC(=O)C2)c1 51261001 HPXFXNFUKCYYLZ-UHFFFAOYSA-N 248.326 1.406 0 40 BDAB Cc1c(O)nc2nc3ccccc3n2c1O 101150923 YRQAQDHVPQVIML-UHFFFAOYSA-N 215.212 1.602 0 40 BDAB CN(CCOc1ccccc1)C(=O)c1cc[nH]n1 32913280 WRLPIHNTBUXUJG-UHFFFAOYSA-N 245.282 1.561 0 40 BDAB C[C@H]1CN(CCOc2ccc(F)cc2)CCO1 54172036 KJTBQUDMQWRFOG-NSHDSACASA-N 239.290 1.925 0 40 BDAB O=C(O)c1coc2c(F)c(F)c(F)cc2c1=O 1098174 JWYSQBCTSOVBKJ-UHFFFAOYSA-N 244.124 1.909 0 40 BDAB CN(C)C[C@@]1(C)Cc2ccsc2[C@@H]1O 1615699 FQCISXOVQQDYON-WDEREUQCSA-N 211.330 1.906 0 40 BDAB COC[C@H](C)OC(=O)Cc1ccccc1 1693698 CNGVNHIBFOQFDL-JTQLQIEISA-N 208.257 1.807 0 40 BDAB Cc1cc(NC(=O)[C@H](C)SCC(=O)O)no1 2619101 ZBEXNNBFUQYXAV-LURJTMIESA-N 244.272 1.128 0 40 BDAB CCN(CC(N)=O)c1ccc(C(F)(F)F)cn1 23408804 KCYJKAOQYAESEK-UHFFFAOYSA-N 247.220 1.412 0 40 BDAB O=C(CCc1ccco1)NC1=NCCS1 6879838 SFUFPWWOJFEQDW-UHFFFAOYSA-N 224.285 1.431 0 40 BDAB Cc1cccc(C[C@@H](C(=O)O)N(C)C)c1C 57514092 LBFWENMEZJLQFB-LBPRGKRZSA-N 221.300 1.861 0 40 BDAB O=C1CCCc2c1cnn2-c1ccccn1 8436791 VTBUJFAWRSFSQR-UHFFFAOYSA-N 213.240 1.786 0 40 BDAB N[C@H](C(=O)O)[C@@H](c1ccccc1)C(F)(F)F 3223716 HCFBWJOBUKKGCG-SFYZADRCSA-N 233.189 1.744 0 40 BDAB NC(=O)[C@H](NCc1ccco1)c1ccccc1 26157131 VUCDIBLPEAKXQY-GFCCVEGCSA-N 230.267 1.596 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCCCNC1 107981834 COSIGBHYGJGZHZ-JTQLQIEISA-N 228.336 1.901 0 40 BDAB Nc1ccccc1S(=O)(=O)C(F)(F)F 35355078 IVCPCVYYLSLUSY-UHFFFAOYSA-N 225.191 1.562 0 40 BDAB in-vitro Cc1cc(C)nc(N2CCC3(CC2)OCCO3)n1 26705011 ZRXOREBKZSOOQE-UHFFFAOYSA-N 249.314 1.437 0 40 BDAB CC1(C)C[C@H]1Nc1ncnc2[nH]cnc12 44367753 OYFBMVJQTPBPKQ-ZCFIWIBFSA-N 203.249 1.563 0 40 BDAB CC(=O)N1CCC(=O)c2ccccc2C1 95347575 JMCNRRRGVPKYNC-UHFFFAOYSA-N 203.241 1.622 0 40 BDAB in-vitro CNCCCNc1cc(=O)oc2ccccc12 10313680 CVXKDTCLALVTDK-UHFFFAOYSA-N 232.283 1.814 0 40 BDAB biogenic CCc1ccc(OC(C)=O)c(C(=O)O)c1 57339555 IYPBECPZJUPVRU-UHFFFAOYSA-N 208.213 1.873 0 40 BDAB COCC(=O)NC[C@@H](c1ccsc1)N(C)C 45444026 ROAUNBCKQFCZEN-JTQLQIEISA-N 242.344 1.113 0 40 BDAB CCOc1ccc2c(c1)C[C@H](C(=O)N(C)C)CO2 95389663 CCCCPPCWHYCEBA-NSHDSACASA-N 249.310 1.725 0 40 BDAB Cc1nn(C)cc1-c1ccnc(S)n1 2538084 FDPMBGZXQFATPN-UHFFFAOYSA-N 206.274 1.474 0 40 BDAB CC[C@H]1CCCC[C@H]1Nc1ccc2nnnn2n1 48462366 BMIQNVILXAFCIX-VHSXEESVSA-N 246.318 1.900 0 40 BDAB COC(=O)CCOc1cccc(F)c1F 62610835 RRZNAYHRQHRHSX-UHFFFAOYSA-N 216.183 1.907 0 40 BDAB CN(C)CCNC(=O)c1cccc2cc[nH]c12 3805439 ZDKPNHSXUWEWQX-UHFFFAOYSA-N 231.299 1.459 0 40 BDAB O=C(O)c1cc[n+](Cc2ccc(F)cc2)cc1 13362648 PRUOHQHLTBHRJD-UHFFFAOYSA-O 232.234 1.860 0 40 BDAB C[C@@H]1CN(C(=O)NC2CCCC2)C[C@@H](C)O1 13328212 LEBOJWYBUNPZAI-NXEZZACHSA-N 226.320 1.748 0 40 BDAB CCOC(=O)c1cn2c(C)cncc2n1 38996967 CASMZSKBABDDBL-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB O=C(O)C1=C(OCc2ccccc2)C(=O)NCC1 4108810 ICVPOTCVGNBSMD-UHFFFAOYSA-N 247.250 1.062 0 40 BDAB C[C@]1(COc2ccccc2)NCCc2[nH]cnc21 65531418 FIMZCXNXNVBYFD-CQSZACIVSA-N 243.310 1.850 0 40 BDAB CC(C)(C)C(=O)NCC(=O)Nc1nccs1 14184806 VDCNUGFWAJYQFQ-UHFFFAOYSA-N 241.316 1.244 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)no1 4748867 FCFPJXRECBSPBD-IUCAKERBSA-N 224.260 1.232 0 40 BDAB CNC(=O)c1ccc(N2CCCC2)c(N)c1 66442659 WUNDSENVLQPXBQ-UHFFFAOYSA-N 219.288 1.229 0 40 BDAB Cc1ccsc1CN(C)[C@@H](C)C(N)=O 15311883 AUBJCHHZXNRIHK-QMMMGPOBSA-N 212.318 1.362 0 40 BDAB Cn1nc(C(=O)N2CC(C)(C)C2(C)C)ccc1=O 80405879 WRHSCODALJYXFH-UHFFFAOYSA-N 249.314 1.041 0 40 BDAB CO[C@@H](C)C(=O)N(Cc1ccncc1)C1CC1 68127393 WQSLRXRWDRAAKE-JTQLQIEISA-N 234.299 1.608 0 40 BDAB c1cnc(-c2nc([C@@H]3CCOC3)no2)cn1 96462767 HGNNMIHZMFWWRL-SSDOTTSWSA-N 218.216 1.031 0 40 BDAB Cc1[nH]ncc1C(=O)N(C)CC(F)(F)F 70212677 ZFIVZLSKVHYABZ-UHFFFAOYSA-N 221.182 1.352 0 40 BDAB CC(=O)NCCCNC[C@@H]1CCC[C@@H](C)C1 92560229 INVSLLICMTXVTR-DGCLKSJQSA-N 226.364 1.929 0 40 BDAB CCCCNC(=O)[C@H](N)Cc1ccccc1 95210793 LBYVHWXCOKDORT-GFCCVEGCSA-N 220.316 1.473 0 40 BDAB C[C@@H]1CN(c2nc(C3CC3)ns2)CCO1 89941168 KPFBFDRVTWEGBK-SSDOTTSWSA-N 225.317 1.641 0 40 BDAB CC(=O)N1CCN[C@@H](c2ccccc2)C1 62569122 JZPNZEQSZRFEGD-GFCCVEGCSA-N 204.273 1.179 0 40 BDAB FC(F)n1ccc(I)n1 307178987 KYAVXNGNQQMAHC-UHFFFAOYSA-N 243.982 1.883 0 40 BDAB Cc1nnc(SCc2cccc(F)c2)n1N 61304890 MSJKESNZRGOBEW-UHFFFAOYSA-N 238.291 1.732 0 40 BDAB COc1ccc(C(=O)CCC(=O)O)cn1 43210587 QTQSOGJEIFPNMN-UHFFFAOYSA-N 209.201 1.138 0 40 BDAB CCC[C@H](N)CN1CCN(c2ccccc2)CC1 36873526 DGMHJCNMJBCORC-AWEZNQCLSA-N 247.386 1.936 0 40 BDAB NC1CCN(Cc2ccc(C(=O)O)s2)CC1 36644453 LVXSEIBCLKHCNS-UHFFFAOYSA-N 240.328 1.369 0 40 BDAB COc1ccccc1CN(CCN)C(C)C 32014353 ZWTDOIYOQSVEAI-UHFFFAOYSA-N 222.332 1.864 0 40 BDAB Cc1noc([C@@H]2CC(=O)N(Cc3ccco3)C2)n1 38923903 SHHVZKXOVGIRCN-SECBINFHSA-N 247.254 1.487 0 40 BDAB CC(C)(C)c1nnc([C@@H](N)Cc2c[nH]cn2)o1 72210628 HGLHYPPFDFODOX-QMMMGPOBSA-N 235.291 1.333 0 40 BDAB CCn1cc(C(=O)C(F)(F)F)c(C)n1 35655552 HNCJQJCPDXNUMG-UHFFFAOYSA-N 206.167 1.956 0 40 BDAB O=C(NC[C@@H]1COc2ccccc21)C1CC1 74913413 HOJCZDGHZHPNJJ-SNVBAGLBSA-N 217.268 1.689 0 40 BDAB Cn1ccnc1SC(C)(C)C(=O)O 33877845 XOXWJADLBQYGID-UHFFFAOYSA-N 200.263 1.375 0 40 BDAB O[C@@H]1C[C@@H](C(F)F)Cc2ncncc21 217648328 NNJXXNSFHZCGDR-YLWLKBPMSA-N 200.188 1.338 0 40 BDAB FC(F)(F)c1nc2cccnc2n1C[C@H]1CO1 76004431 OAOYKMPIIIPEKH-LURJTMIESA-N 243.188 1.849 0 40 BDAB C[C@H](C(=O)NCCn1ccnn1)c1ccccc1 131765237 OGVJDIHCHHBYCA-NSHDSACASA-N 244.298 1.198 0 40 BDAB O=C(O)c1ccc(CNC(=O)C(F)(F)F)o1 87043338 YEDRJAMIEMSKQL-UHFFFAOYSA-N 237.133 1.156 0 40 BDAB O=C(OCC[C@H]1CCCCN1)C1CCC1 42769293 NBGFVXKCVOQTNT-LLVKDONJSA-N 211.305 1.862 0 40 BDAB O=C(O)Cc1cc(O)cc(Br)c1 84511680 HEVGCOVCYZLVOV-UHFFFAOYSA-N 231.045 1.782 0 40 BDAB CC(C)Cc1nn2c(c1C(=O)O)OCC2 225809480 VXAJLJRFEIECLN-UHFFFAOYSA-N 210.233 1.172 0 40 BDAB COC(=O)C[C@H](N)Cc1ccc(F)cc1F 199599015 WXRZLDQDUBLHRG-SECBINFHSA-N 229.226 1.398 0 40 BDAB C[C@@H](NC[C@@]1(O)CCOC1)c1cccc(F)c1 90850335 OAYHVXMGEMTWRT-MFKMUULPSA-N 239.290 1.628 0 40 BDAB O=C(O)[C@H]1COc2ncc(C(F)(F)F)cc2N1 95756640 MQQWCINXFJOAQQ-ZCFIWIBFSA-N 248.160 1.358 0 40 BDAB Nc1cccc(N2CCN(C(=O)O)CC2)c1 140709362 AJAXLKCSCDFOKA-UHFFFAOYSA-N 221.260 1.069 0 40 BDAB COCCNc1ccc(C[C@H]2CCNC2)cn1 257227654 FQHDREBBEAMFIC-GFCCVEGCSA-N 235.331 1.292 0 40 BDAB Cc1cc(C)cc([C@@H](NC(=O)C2CC2)C(=O)O)c1 257664880 HADFUPZJFPQTBO-GFCCVEGCSA-N 247.294 1.955 0 40 BDAB C[C@@]12CC[C@@H]3C[C@]1(C(=O)O)[S@](=O)C[C@]32C 252493156 NANKZGNDVDHBOV-ZPQPHSAISA-N 228.313 1.398 0 40 BDAB CC(C)CC[C@H](C)NC1CS(=O)(=O)C1 393684970 VEPBSNNKBVYHJL-VIFPVBQESA-N 219.350 1.198 0 40 BDAB O=Cc1c(Cl)ccn(C[C@@H]2CCCO2)c1=O 575423882 SGOPJVVYCUEDNO-QMMMGPOBSA-N 241.674 1.493 0 40 BDAB CCc1cc(N2C[C@H]3C[C@H]2CS3)ncn1 585148612 JANPXDLRENRTEG-VHSXEESVSA-N 221.329 1.733 0 40 BDAB C[C@@]1(C(N)=O)CCCN1Cc1ccccc1 34157641 HAVYGQGGWQWOHC-ZDUSSCGKSA-N 218.300 1.526 0 40 BDAB COC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1 38284667 OSEDCXAVONLPOJ-UHFFFAOYSA-N 241.287 1.727 0 40 BDAB in-vitro C[C@@H]1C[C@@H](Sc2ccccn2)C(=O)O1 40477964 RPVFCVWYZRDLCL-HTQZYQBOSA-N 209.270 1.878 0 40 BDAB O=C(CCNC(=O)C1CC1)NC1CCCCC1 84543962 KXPLUNKQPFHDBS-UHFFFAOYSA-N 238.331 1.352 0 40 BDAB CCCOC(=O)c1ccc(OC(=O)NC)cc1 1740945 UWTLRLQKVGPASV-UHFFFAOYSA-N 237.255 1.972 0 40 BDAB COCCN1[C@@H](C)CN(CCSC)C[C@H]1C 95434255 IJJGMTKXUGXNEA-TXEJJXNPSA-N 246.420 1.390 0 40 BDAB CS[C@@H](C)CCNCc1cnn(C)c1C 95975148 ASDOEZOLJCSANB-VIFPVBQESA-N 227.377 1.960 0 40 BDAB N=C(N)c1ccc(-n2cnc3ccccc32)nc1 19509357 GYPJYTFFSKNAIG-UHFFFAOYSA-N 237.266 1.705 0 40 BDAB CCc1cc(N2CC(Cn3ccnc3)C2)ncn1 1889085087 MQFAKKIOAJYDSN-UHFFFAOYSA-N 243.314 1.372 0 40 BDAB O=C(O)c1[nH]c(=O)[nH]c1-c1cc(F)ccc1F 16158295 WKFMMPKZACQYFA-UHFFFAOYSA-N 240.165 1.346 0 40 BDAB CC(=O)N[C@@H](C)C(=O)CCCC[C@@H](C)C(=O)O 31166917 UALLEVOGEQZKSX-BDAKNGLRSA-N 243.303 1.361 0 40 BDAB biogenic,in-vitro Cc1cccc(C[C@H]2CCN(CCO)C[C@@H]2O)c1 1615085450 MOSVRTDJBLFDTD-CABCVRRESA-N 249.354 1.213 0 40 BDAB O=C(O)c1cccn1Cc1ccccn1 35431426 NXLOOPLVQVHWKI-UHFFFAOYSA-N 202.213 1.630 0 40 BDAB in-vitro COc1ccc(-c2nc(N)cc(=O)[nH]2)cc1 35660458 APUPEQYZGDNRMT-UHFFFAOYSA-N 217.228 1.028 0 40 BDAB in-vitro CN1c2ccccc2C(=O)N2C(=O)CC[C@]21C 5487726 VSOJELGDIBHFIY-ZDUSSCGKSA-N 230.267 1.615 0 40 BDAB OCCN(Cc1cccs1)C[C@@H]1CCOC1 13997453 ATHJADXEKOGRAI-NSHDSACASA-N 241.356 1.579 0 40 BDAB COC(=O)/C=C\S/C=C/C(=O)OC 16923756 HVMQICOARZGTLQ-CIIODKQPSA-N 202.231 1.093 0 40 BDAB O=C1CC[C@@]2(c3ccc(Cl)cc3)NCCN12 19947178 VLZCBQMHBHVZGD-GFCCVEGCSA-N 236.702 1.718 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)[C@H]3O[C@H]3C(=O)[C@@H]21 169795916 HIVYPZWBGZBBND-VZBTVTDISA-N 230.263 1.290 0 40 BDAB O=c1[nH]c2c(Cl)ncnc2n1-c1ccccc1 205013288 VEVSWLQQXDVNTG-UHFFFAOYSA-N 246.657 1.762 0 40 BDAB CCC[C@@H](C)[C@]1(CC)C(=O)NC(=O)N=C1N 13805857 CLQPRFRZKLHZSC-HQJQHLMTSA-N 225.292 1.426 0 40 BDAB in-vitro CCn1nncc1CNc1ncccc1F 416426907 NWSDASOFXBKERI-UHFFFAOYSA-N 221.239 1.444 0 40 BDAB CCc1nccn1CC1CN(C(=O)[C@@H](C)CC)C1 1849479686 KUOPXSPFBJNRNG-NSHDSACASA-N 249.358 1.950 0 40 BDAB CCOC(=O)[C@]12C[C@@H]1C1(CCCCC1)OC2=O 100244196 WMCJKLQNQFITGI-RNCFNFMXSA-N 238.283 1.816 0 40 BDAB C[C@H]1CN(C(=O)c2ccoc2)C[C@@H](C)O1 32841393 CZRWWUGVPMZVRU-DTORHVGOSA-N 209.245 1.529 0 40 BDAB C[C@H](C(=O)NCc1ccccc1)N1CCOCC1 33040192 AYMBFWRNPKETAW-GFCCVEGCSA-N 248.326 1.024 0 40 BDAB Cc1occc1C(=O)NCCNC1CC1 54265888 YQVDXLWKGVLXSJ-UHFFFAOYSA-N 208.261 1.070 0 40 BDAB C=CC(=O)OCCOCc1ccccc1 1871160 ROJWTNWAEYEKMO-UHFFFAOYSA-N 206.241 1.932 0 40 BDAB CCn1ccc(C(=O)Oc2cccc(C=O)c2)n1 2558339 ICAGQRVWZLSBRF-UHFFFAOYSA-N 244.250 1.935 0 40 BDAB CCCOC(=O)[C@@H]1Cc2ccccc2C(=O)O1 6398331 KAMLFIPWPKAQMY-NSHDSACASA-N 234.251 1.721 0 40 BDAB CC(=O)Oc1ccccc1N1C(=O)C=CC1=O 1237984 FCPPHOHOCMYYMQ-UHFFFAOYSA-N 231.207 1.041 0 40 BDAB O=C(Cc1ccsc1)NCC1CCNCC1 43220445 GYWCNBZYYMPMLK-UHFFFAOYSA-N 238.356 1.406 0 40 BDAB O=C(O)c1cc2cc3c(cc2nn1)OCO3 12505611 FQKMAEWPSZEOIR-UHFFFAOYSA-N 218.168 1.057 0 40 BDAB in-vitro OCc1nnc(-c2ccc(Cl)cc2)o1 25683293 MJZPGYRFLJFAKG-UHFFFAOYSA-N 210.620 1.882 0 40 BDAB in-vitro CCOCCN1CCC[C@H](c2ccn[nH]2)C1 72270770 UVFIPWWKVRCOLG-NSHDSACASA-N 223.320 1.626 0 40 BDAB CC[C@@H](C)NC(=O)N1CCCN(C2CC2)CC1 57777239 FUUJEQPRDWEWAB-LLVKDONJSA-N 239.363 1.665 0 40 BDAB c1coc(-c2nc([C@H]3CCCNC3)no2)c1 62257263 FBGPLEXCQXZQIW-QMMMGPOBSA-N 219.244 1.797 0 40 BDAB COCCN(C)C(=O)Nc1ccc(C)cn1 97107617 JUPSIAIRHUKVGF-UHFFFAOYSA-N 223.276 1.500 0 40 BDAB COC(=O)C1=C(C(=O)OC)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 103973666 KGTYJEHMSCHIIN-RBXMUDONSA-N 234.251 1.081 0 40 BDAB CC(C)N(C)C(=O)[C@H](C)N[C@@H](C)[C@@H]1CCCO1 97111542 LUZQYYNDCDZPIK-SRVKXCTJSA-N 242.363 1.399 0 40 BDAB CC(=O)Oc1cc2c(cc1O)[C@@H](C)NCC2 24717640 SCXYAPDHGBPYJK-SSDOTTSWSA-N 221.256 1.524 0 40 BDAB C[C@]12O[C@]3(C)C4CC1[C@@]1(C)O[C@@]4(C)C3C(O)C21 104130558 RZASRCWIRLBRRT-XBQSUIFUSA-N 236.311 1.338 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1cccc(Cl)c1 59442592 JUQYSXSPQRVQNX-RKDXNWHRSA-N 212.632 1.953 0 40 BDAB C[C@@H]1CN(C(=O)NCc2ccoc2)CCO1 47087311 UVPNEOBJVUYNCT-SECBINFHSA-N 224.260 1.210 0 40 BDAB Cc1ccc(C)c(NC(=O)[C@H]2CCCN2)c1 19410258 NVGKGSSYWJOXBM-LLVKDONJSA-N 218.300 1.994 0 40 BDAB Cc1noc(NC(=O)CC2CCCC2)n1 48699782 BXPGKHXJBBUYFC-UHFFFAOYSA-N 209.249 1.897 0 40 BDAB CCN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O 19526720 TYCPPOATBPPKTI-LBPRGKRZSA-N 236.246 1.613 0 40 BDAB O=C(NCCc1ccccc1)n1ccnc1 13528191 JSTAJYFVLYZJTP-UHFFFAOYSA-N 215.256 1.684 0 40 BDAB C1CCN([C@@]23CNC[C@]24CCC[C@@H]43)CC1 110748442 IWXSHYOAUPKULC-RWMBFGLXSA-N 206.333 1.614 0 40 BDAB O=C(N[C@H]1CCc2nccn2C1)c1ccsc1 65463150 RUWCLKAJVUVKIO-JTQLQIEISA-N 247.323 1.689 0 40 BDAB N[C@@H](CN1CCSCC1)c1ccccc1 20257447 NPGXXAJBEZQHPB-LBPRGKRZSA-N 222.357 1.735 0 40 BDAB CC(C)N1CCC[C@H](Sc2cn[nH]n2)C1=O 84597494 NVIQPFXDIRLUPS-QMMMGPOBSA-N 240.332 1.296 0 40 BDAB O[C@H](CNC1CCCCC1)C(F)(F)F 5621470 FQOQFPFCGXFDOA-MRVPVSSYSA-N 211.227 1.832 0 40 BDAB CCO[C@@H]1C[C@@H](NC(=O)NC2CC2)C12CCC2 80568053 WASREXXQPNTLIH-GHMZBOCLSA-N 238.331 1.796 0 40 BDAB C[C@H](NCC(C)(C)O)[C@@H](C)n1cccn1 69493309 SFAXRQFPSLQWQQ-VHSXEESVSA-N 211.309 1.193 0 40 BDAB CCOCCN1CCC[C@@H]1CN1CCCCC1 69529047 SYZIZCPHXXZKHZ-CQSZACIVSA-N 240.391 1.973 0 40 BDAB Cc1ccc(Nc2nc(=O)c(C)n[nH]2)c(C)c1 8744443 LQWKZQMXCBOGNV-UHFFFAOYSA-N 230.271 1.834 0 40 BDAB CC(=O)NC[C@@H]1CCCN(Cc2cccn2C)C1 95430362 BTZUAVOEPOVVHL-ZDUSSCGKSA-N 249.358 1.373 0 40 BDAB O[C@@H]1CCN(c2ccc(C(F)(F)F)nn2)C1 95437092 JGVLIHUNBBQVGM-ZCFIWIBFSA-N 233.193 1.066 0 40 BDAB O=C(CO)NCC1(Cc2ccccc2)CCCC1 97048632 MTPDFTRPVUKPPE-UHFFFAOYSA-N 247.338 1.898 0 40 BDAB C[C@@H](N)C(=O)Nc1ccnn1C1CCCCC1 97019079 MLPSZZIDDPCYNS-SECBINFHSA-N 236.319 1.674 0 40 BDAB COC(=O)C(C)(C)CNC1C[C@H](C)O[C@@H](C)C1 97081554 JKVJXHWEGLAZAV-UWVGGRQHSA-N 243.347 1.731 0 40 BDAB CN1CC[C@H](C(=O)O)[C@@H]1c1ccccc1 95828895 XPSMPALUSCSMST-QWRGUYRKSA-N 205.257 1.764 0 40 BDAB CC(=O)NCc1ccc([C@H]2CCCN2)o1 95829684 FITDSXOCNDKUDE-SNVBAGLBSA-N 208.261 1.340 0 40 BDAB in-vitro O=C(c1cc[nH]c(=O)c1)N1CCC[C@H]2CCC[C@@H]21 89765053 WWJSPEKJNFEGTO-PWSUYJOCSA-N 246.310 1.780 0 40 BDAB Cc1cc(NC(N)=O)ccc1C(=O)N(C)C 76020147 QITDZDWNXQONJF-UHFFFAOYSA-N 221.260 1.187 0 40 BDAB Cc1nnc(O)c2c1cnn2C(C)(C)C 26421601 BZFQZARONURLLI-UHFFFAOYSA-N 206.249 1.595 0 40 BDAB CC[C@@H]1COc2ccc(C(=O)O)cc2O1 39101278 QDGUASSKTYHKGR-MRVPVSSYSA-N 208.213 1.935 0 40 BDAB CCc1nsc(N2CCC[C@@H](C)[C@@H]2CO)n1 521398388 COTIZEDQMPFEAP-BDAKNGLRSA-N 241.360 1.698 0 40 BDAB Cc1csc([C@H](C)NC(=O)C[C@@H](C)N)n1 70732681 YLIBRASSKSUBIX-SVRRBLITSA-N 227.333 1.366 0 40 BDAB Cc1cc(-c2nc(-c3ccncc3)no2)n(C)n1 72241215 OVAXBQZMZCHJQR-UHFFFAOYSA-N 241.254 1.841 0 40 BDAB COc1ccc(CN[C@@H]2CCC[C@@H]2N)cc1 218872084 QSSMZORTYZYQMX-QWHCGFSZSA-N 220.316 1.665 0 40 BDAB CCC(=O)N1CCC[C@H]1c1ccnc(N)n1 72187767 GMUYEMFURZCASW-VIFPVBQESA-N 220.276 1.132 0 40 BDAB O[C@@H]1/C(=C/c2ccccn2)N2CCC1CC2 32188855 RHDRPGLZVOJIJQ-SUIFULHWSA-N 216.284 1.509 0 40 BDAB CC(C)(N)c1noc(CN2CCCCC2)n1 43401994 AYRAARIEKIGAPS-UHFFFAOYSA-N 224.308 1.249 0 40 BDAB COc1ccc([C@@H]2OCCO[C@@H]2C(=O)O)cc1 217699981 HRWRDZUJOSUYRA-QWRGUYRKSA-N 238.239 1.236 0 40 BDAB CCS(=O)(=O)N(C)c1ccc(F)cc1OC 78903981 ZLNAEJSOTZTQTG-UHFFFAOYSA-N 247.291 1.620 0 40 BDAB Cc1nc2cc(C(=O)O)cc(N)c2nc1C 217721585 MIWYYLQMLCPPQV-UHFFFAOYSA-N 217.228 1.527 0 40 BDAB CN[C@@H]1CC[C@@H]2Nc3ccc(C(N)=O)cc3[C@H]2C1 33962298 SXXGWGNELXGULR-XWIASGKRSA-N 245.326 1.435 0 40 BDAB in-man N[C@@H]1COC[C@@H]1Nc1ccc(Cl)cc1 218677999 NCKCBWMEFGIHAU-ZJUUUORDSA-N 212.680 1.478 0 40 BDAB COC(=O)CCSC[C@@H]1CCCNC1 43471757 JGEHQCSVJDCDGA-SECBINFHSA-N 217.334 1.282 0 40 BDAB O=C(N[C@@H]1CCN(C2CC2)C1)c1ccccc1O 44679237 SQRBRQZQCMXFQG-SNVBAGLBSA-N 246.310 1.359 0 40 BDAB OC1CCN(c2cccc(Cl)n2)CC1 42783667 YOAQRHZTXPFIEG-UHFFFAOYSA-N 212.680 1.696 0 40 BDAB C=Cn1cc(CN2CCC[C@H](CO)C2)c(C)n1 72397825 ANTCZZJIITYNDD-LBPRGKRZSA-N 235.331 1.496 0 40 BDAB CCN(CCO)Cc1ccc(OC)cc1 70125042 IBWAKXPJJFIQFZ-UHFFFAOYSA-N 209.289 1.509 0 40 BDAB CO[C@@H]1CNCC[C@@H]1Cc1ccc(F)cc1 221729987 NJCACKROFASBLF-DGCLKSJQSA-N 223.291 1.993 0 40 BDAB Cc1cccc(-n2nc(N)c(Cl)n2)c1 89262504 QQVGEYBEVZFYOX-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB COC(=O)[C@@H]1CCC[C@@H](N)N1Cc1ccccc1 199691204 KDXFLDLLTDJOQI-STQMWFEESA-N 248.326 1.499 0 40 BDAB Cc1ccc(-c2nnc(SCCN)[nH]2)cc1 224978904 LITBXVQDUGEXBB-UHFFFAOYSA-N 234.328 1.831 0 40 BDAB O=c1ccc2c(Br)c[nH]c2[nH]1 44712740 UONWRYAGNMXMLH-UHFFFAOYSA-N 213.034 1.619 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1cccc(F)c1 84324152 ZOCDLVOHOQTAHI-ONGXEEELSA-N 210.204 1.613 0 40 BDAB CCCCn1c(CO)ccc1CCOC 226030554 WVAOPRHGIIFVED-UHFFFAOYSA-N 211.305 1.969 0 40 BDAB OC[C@H]1CCC[C@H]1NC1CCSCC1 89598007 VRQHIUTVTHDWHE-MWLCHTKSSA-N 215.362 1.633 0 40 BDAB Nc1ccc([C@@H]2CCNC(=O)C2)cc1F 199778237 ZTZABVLLSBHFDV-MRVPVSSYSA-N 208.236 1.402 0 40 BDAB Nc1cnn2cc(Br)cnc12 84253157 BPDWMKYGDAQSCW-UHFFFAOYSA-N 213.038 1.074 0 40 BDAB CCCCN1CCN(C[C@@H]2CCCNC2)CC1 96523678 ZKUDRLQQFCYOOF-CQSZACIVSA-N 239.407 1.404 0 40 BDAB Cc1ncc2c(c1-c1nnn[nH]1)CCC2 95194090 HGSXXKFGGGTPSP-UHFFFAOYSA-N 201.233 1.059 0 40 BDAB CSCC(=O)N1CCC[C@](C)(F)C1 334634184 JDCNXSMOWIHDTC-VIFPVBQESA-N 205.298 1.700 0 40 BDAB OC[C@@H]1C[C@H](F)CN1Cc1nccs1 336405922 BRCXRNQEHJSFET-YUMQZZPRSA-N 216.281 1.048 0 40 BDAB COC(=O)C[C@@H]1CC[C@]2(C)OC(=O)C[C@]12C 242750282 ZJUDFWZZVCJZJC-AXTRIDKLSA-N 226.272 1.671 0 40 BDAB CC[C@H](C)n1nccc1CNCCCOC 256050768 GKSDFMKBLPZCHK-NSHDSACASA-N 225.336 1.980 0 40 BDAB CCN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@@H]21 521396078 TZAIKMYLAFRQIT-JQWIXIFHSA-N 215.252 1.792 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(CO)C[C@@H]12 253182473 ILVWYZYLTRYTDX-LDYMZIIASA-N 213.277 1.378 0 40 BDAB CN1CC2(CO[C@@H](Cc3ccccc3)C2)C1 257269018 MOFHBQHXISGRCF-ZDUSSCGKSA-N 217.312 1.950 0 40 BDAB Cc1cccnc1Nc1nccc(C2CNC2)n1 257236380 HBYGKKMILZGSQH-UHFFFAOYSA-N 241.298 1.610 0 40 BDAB Cc1c[nH]c([C@@H]2CN(Cc3c[nH]cn3)CCO2)n1 257329182 XIVNZLFAJNOQOD-NSHDSACASA-N 247.302 1.015 0 40 BDAB C[C@@H](c1cncs1)N1C(=O)[C@@H](C)N(C)C1=O 900146975 XZDSVDVOWUMPKR-NKWVEPMBSA-N 239.300 1.487 0 40 BDAB CCN(c1cccc(OC)c1)[C@@H](C)C(=O)O 224997319 JCXVGDOTKPMLJI-VIFPVBQESA-N 223.272 1.995 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@@H]1O 953114272 YFAUWRIIHXDPOT-VGMNWLOBSA-N 213.277 1.582 0 40 BDAB OCCc1cn(-c2ccccc2Cl)nn1 52221177 MSTLTNDVDYQHGP-UHFFFAOYSA-N 223.663 1.456 0 40 BDAB Cc1csc(OC[C@H]2CCCNC2)n1 51883162 FCMZNEPVPAIHQD-VIFPVBQESA-N 212.318 1.830 0 40 BDAB COCCSc1nnnn1C1CCCC1 57887471 SOPAAQPXQKWRFU-UHFFFAOYSA-N 228.321 1.527 0 40 BDAB CC[C@@H]1CCCCN1C(=O)Cn1ncccc1=O 38536466 ZECJCKCJMMOPDP-LLVKDONJSA-N 249.314 1.034 0 40 BDAB O=C(NC[C@@H](O)c1ccsc1)C1CC1 56906101 YAVPZMBUPQYCEE-SECBINFHSA-N 211.286 1.308 0 40 BDAB CC(C)(C)OC(=O)N1CC(=C2NCCCN2)C1 1535341091 KOBRDXJBTGQIDN-UHFFFAOYSA-N 239.319 1.032 0 40 BDAB CN[C@H](C)c1cccc(N2CCOC2=O)c1 83684263 KHJXMCNXAIISCX-SECBINFHSA-N 220.272 1.924 0 40 BDAB in-vitro COC(=O)c1ccc[n+]([O-])c1-c1ccc(F)cc1 94986247 IOSGLPNUQBTHMW-UHFFFAOYSA-N 247.225 1.913 0 40 BDAB CN(C)CC(=O)Nc1ccc(Cl)cc1N 8732430 RHFQLIWHYXSSBG-UHFFFAOYSA-N 227.695 1.422 0 40 BDAB O=C(O)CCCNC(=O)c1ccc(F)cc1F 12504815 NNCYCANQJMAAAJ-UHFFFAOYSA-N 243.209 1.559 0 40 BDAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccccn1 16545949 SINXXHGYFARINW-NXEZZACHSA-N 230.267 1.761 0 40 BDAB CCNC(=O)Nc1cccc(F)c1C(=O)O 35306997 DNKWITUQMVGRPV-UHFFFAOYSA-N 226.207 1.665 0 40 BDAB in-vitro O[C@@H]1CC[C@H]1Nc1ncnc2cc(F)ccc12 585297794 KLAAOPHNRYHKNU-MWLCHTKSSA-N 233.246 1.704 0 40 BDAB NC(=O)c1ccc(-c2csc(N)n2)cc1 32627731 GLAKOGMAEQWLPZ-UHFFFAOYSA-N 219.269 1.491 0 40 BDAB in-vitro COc1ccccc1C(=O)NC1CCNCC1 20271971 WCCGSTMKZLSHNI-UHFFFAOYSA-N 234.299 1.177 0 40 BDAB O=C(O)[C@@H]1CNc2ccc(C(F)(F)F)cc2O1 20357832 SDMGVMKYXXJFLQ-QMMMGPOBSA-N 247.172 1.963 0 40 BDAB O=C(NCC1CCCCC1)c1cnns1 40554695 DLQGLYNLWBCHDN-UHFFFAOYSA-N 225.317 1.848 0 40 BDAB COc1ncccc1NC(=O)c1cccnc1 40541664 GDUDXTHTUWVJTQ-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB CC(=O)[C@H]1O[C@H]2C=C3CCC=CC3=C[C@H]2O1 103109341 HSIWLWPKDLHUSM-FRRDWIJNSA-N 218.252 1.902 0 40 BDAB O=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2F)N1 138374 XSVQIJYCIWPGQR-BDAKNGLRSA-N 245.250 1.753 0 40 BDAB Cn1c(C[n+]2ccccc2)nc2ccccc21 252251 VITRUERIHJRBFX-UHFFFAOYSA-N 224.287 1.909 0 40 BDAB CC(C)=CC(=O)Nc1ccc(OCC(N)=O)cc1 23056497 JGPXLAVPIYUAGJ-UHFFFAOYSA-N 248.282 1.455 0 40 BDAB CCN(CC)C(=O)NCC[S@@](=O)C(C)(C)C 78766052 IHQQFTQYAWODDY-INIZCTEOSA-N 248.392 1.585 0 40 BDAB CC(=O)n1nc(Cl)c2cccnc2c1=O 1584329 XJJGNZKPCQICIX-UHFFFAOYSA-N 223.619 1.105 0 40 BDAB CC(=O)OC[C@H]1COC2(CCCC2)O1 1628397 OWQTYBOPWXDGHQ-VIFPVBQESA-N 200.234 1.235 0 40 BDAB C=CC(=O)O[C@H](C)C(=O)OC1CCCCC1 1698699 KRPLFLDKSIHMEK-SECBINFHSA-N 226.272 1.980 0 40 BDAB Cc1nc2c(N3CCCCC3)ncnc2o1 1723120 JAUYBRSVTIZTIJ-UHFFFAOYSA-N 218.260 1.917 0 40 BDAB CC(C)N(C=O)c1ccc(C(=O)O)cc1 1726297 SECWPJMKMKETAM-UHFFFAOYSA-N 207.229 1.756 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@H](O)C1 79440908 YLXNIRRSRXUTCK-VIFPVBQESA-N 215.293 1.768 0 40 BDAB in-vitro COc1cccc(CNC(=O)[C@@H]2C[C@@H]2C)c1 25422752 IAOZCYHKWVIJTC-JOYOIKCWSA-N 219.284 1.967 0 40 BDAB NC[C@H](O)c1cccc(C(F)(F)F)c1 1566179 RRBRWAPWPGAJMA-QMMMGPOBSA-N 205.179 1.698 0 40 BDAB in-vivo C[C@@H]1C[C@@H](C(F)(F)F)c2c(n(C)[nH]c2=O)N1 57218533 SCVOZUXQZCTDAL-RFZPGFLSSA-N 235.209 1.563 0 40 BDAB in-vitro Cc1nn(C)c(Cl)c1CNCCCN(C)C 58179147 GFQWYWZJEUOXMX-UHFFFAOYSA-N 244.770 1.423 0 40 BDAB Cc1[nH]ncc1-c1nn2c(C3CC3)nnc2s1 44900646 FDHNELFTXRMVJY-UHFFFAOYSA-N 246.299 1.762 0 40 BDAB C[C@@H](NS(C)(=O)=O)[C@H]1C[C@@H]2CC[C@@H]1C2 101988779 GBSFKWZWTAYJEA-ZYUZMQFOSA-N 217.334 1.360 0 40 BDAB C[C@H]1C[C@@H](C)CN(C[C@@H](O)CNC2CC2)C1 108020705 SRGZXIQVTVCGOL-LOWVWBTDSA-N 226.364 1.077 0 40 BDAB CNC(=O)c1ccc(N2CCCC2)nc1 58426575 GBQXOWRMKCMEKV-UHFFFAOYSA-N 205.261 1.041 0 40 BDAB CC(C)N(C)C(=O)[C@H]1CC(=O)N(C(C)C)C1 97214212 GKDSKNUPDVEWQX-JTQLQIEISA-N 226.320 1.110 0 40 BDAB C[C@]12CC=CC[C@H]1C(=O)N(c1ccccn1)C2=O 26504002 PQVBGRUMZLPJKT-HZMBPMFUSA-N 242.278 1.927 0 40 BDAB O=C(O)COc1ccc2ccncc2c1 21982447 OPPWPKSAMUADKN-UHFFFAOYSA-N 203.197 1.698 0 40 BDAB CSCC[C@@H](N)C(=O)N1CCC[C@@H](C)C1 62725421 SBQDBDHESJQRNU-NXEZZACHSA-N 230.377 1.325 0 40 BDAB COc1ccc(OC)c(N2CCOCC2)c1N 20247751 RLBNTZCXRHXAAJ-UHFFFAOYSA-N 238.287 1.123 0 40 BDAB Cc1nn(C)c2ncc(C(=O)NCC(C)C)cc12 12980231 WSKDLGYSNWMIFH-UHFFFAOYSA-N 246.314 1.663 0 40 BDAB OC[C@@H]1CCCN(c2cc(Cl)ncn2)C1 38579837 CLJDKIXEIMTDNB-MRVPVSSYSA-N 227.695 1.339 0 40 BDAB in-vitro C[C@H]1COc2ccccc2N1C(=O)[C@H]1CCCO1 72532310 OBYCTCCPEGUPQZ-GXFFZTMASA-N 247.294 1.980 0 40 BDAB O=C(c1ccc(O)nn1)N1CCc2ccccc21 4317529 HBNPVEJZQPVGDO-UHFFFAOYSA-N 241.250 1.385 0 40 BDAB COc1ncccc1-c1ccnc(N)c1 65387323 DXZLXKWCQCYQBC-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB CN([C@H]1CCCc2ccccc21)S(N)(=O)=O 65451923 JGUWSODORNOSPG-NSHDSACASA-N 240.328 1.199 0 40 BDAB Cc1cccc(NC(=O)N[C@H](C)C(=O)O)c1 6302429 BELYOKXUIQMXES-MRVPVSSYSA-N 222.244 1.590 0 40 BDAB Cc1nnc2sc(-c3ccc(CN)cc3)nn12 4487974 WYXRKZMSYYCHSL-UHFFFAOYSA-N 245.311 1.620 0 40 BDAB O=C(NCCCn1ccnc1)C1CCCC1 5387772 QYUNSAFVJMKVOK-UHFFFAOYSA-N 221.304 1.580 0 40 BDAB CN1C(=O)/C(=C/C=C2/CCCN2C)OC1=S 4506931 SRVLJRXQOLRBGW-VVRUXRSYSA-N 238.312 1.253 0 40 BDAB CCOc1ccc2c(c1)c(=O)c(C(N)=O)cn2C 22237067 KXIIKRWZETVKBG-UHFFFAOYSA-N 246.266 1.036 0 40 BDAB CC(=O)Nc1ccccc1C(=O)NC1CC1 9479771 IDKMSQWNFGPLLG-UHFFFAOYSA-N 218.256 1.537 0 40 BDAB COc1cc(C(=O)NC2CC2)ccc1C 7952906 WWAJLLYCIXCLMI-UHFFFAOYSA-N 205.257 1.896 0 40 BDAB CNCCn1ccnc1-c1ccccc1 16941537 FORNTXGZMTXMAR-UHFFFAOYSA-N 201.273 1.770 0 40 BDAB CCOCCN[C@@H](C)Cn1cc(C)cn1 69569659 MNTOUBMIVDOWKI-NSHDSACASA-N 211.309 1.206 0 40 BDAB Cc1cccc(NC(=O)NCC(=O)O)c1 19978268 VZOMJJJMNAGVRE-UHFFFAOYSA-N 208.217 1.201 0 40 BDAB in-vitro O=C(c1ccon1)N1CCc2sccc2C1 67707100 JAAATTJHBWJEGB-UHFFFAOYSA-N 234.280 1.935 0 40 BDAB CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1 70654667 HPGVNQSYTFVGDG-UHFFFAOYSA-N 221.256 1.588 0 40 BDAB in-vitro Cc1ccc2ncc(CNc3nc(C)no3)n2c1 97045271 ROMGBXPOUJGGKB-UHFFFAOYSA-N 243.270 1.946 0 40 BDAB Nc1cc(C(=O)N2CCN=C2O)ccc1Cl 85400295 OOJHPVLXUWFEQZ-UHFFFAOYSA-N 239.662 1.292 0 40 BDAB N[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21 95939951 RCXZIISFWJVMFA-QMMMGPOBSA-N 231.704 1.517 0 40 BDAB in-vitro CCOC(=O)CC[C@@H](C)NC(=O)N1CCCC1 89689871 FZCKGAFXYVYDRB-SNVBAGLBSA-N 242.319 1.524 0 40 BDAB CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1 66707666 XEOLJINZIMXPNQ-GFCCVEGCSA-N 241.237 1.885 0 40 BDAB Cc1ccnc(NC(=O)Cn2nc(C)cc2C)n1 27982534 CKPREKHOLADUEH-UHFFFAOYSA-N 245.286 1.237 0 40 BDAB C[C@@](O)(CNC(=O)C1CCCC1)C1CC1 62021554 XPYPVBIYZNAPAK-GFCCVEGCSA-N 211.305 1.454 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccccc1F 36134908 BJZRSACLAXBWJB-LBPRGKRZSA-N 238.306 1.767 0 40 BDAB COC(=O)c1cccc(-n2cnnc2)c1C 70461703 IFRSOSGCZQSJAA-UHFFFAOYSA-N 217.228 1.362 0 40 BDAB COc1ccccc1[C@H](C)NCCC(=O)O 36803918 IPQLTYCUXLWHMT-VIFPVBQESA-N 223.272 1.821 0 40 BDAB O=C(CN1C[C@H]2CCC[C@H]2C1)NCc1ccco1 152721454 OJYQFDDALCZNRM-TXEJJXNPSA-N 248.326 1.628 0 40 BDAB CN[C@](C)(C(=O)O)c1cccc(OC)c1 37180651 QUQYFPWVQPAYHN-NSHDSACASA-N 209.245 1.214 0 40 BDAB CC(C)CNC(=O)c1cc(N)ccc1N(C)C 35703587 GVRSOVOGLDVQTH-UHFFFAOYSA-N 235.331 1.721 0 40 BDAB COC(=O)c1cccc2cc(O)ncc12 31777160 KXZNTWDCVPZJJF-UHFFFAOYSA-N 203.197 1.727 0 40 BDAB CN(CCN)Cc1cnc(Cl)s1 79421969 QLDHIDKPSALDKW-UHFFFAOYSA-N 205.714 1.187 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)CNC2CC2)C1 37390163 VRDNUIRHGMZADW-AOOOYVTPSA-N 210.321 1.243 0 40 BDAB CS(=O)(=O)N1CCC[C@H](c2ccccn2)C1 72381676 XLOBOJQBRSYFBN-JTQLQIEISA-N 240.328 1.221 0 40 BDAB CCOc1ccc2c(c1)OC(=O)C[C@H]2C(=O)O 72243022 QMCFXTKLQZEKIP-SECBINFHSA-N 236.223 1.563 0 40 BDAB O=C(O)CNc1ccc(Cl)cc1C(=O)O 34385478 CMPGYPAVCJOGJW-UHFFFAOYSA-N 229.619 1.535 0 40 BDAB Nc1nnc(CCN2CCCCCC2)s1 36239388 OEGGEMMVYGPUDV-UHFFFAOYSA-N 226.349 1.539 0 40 BDAB CCCNC(=O)c1cnc2ccccc2n1 12982303 MEROPJOHUSSDOH-UHFFFAOYSA-N 215.256 1.770 0 40 BDAB C[C@@H]1CN(C(=O)Nc2nccs2)C[C@@H](C)O1 43160874 WUXGDRDOMINBCJ-HTQZYQBOSA-N 241.316 1.784 0 40 BDAB Cc1cc(C)c2c(c1)[C@@H](C(=O)O)CC(=O)N2 84011243 TVFAWPVDLXAZCE-VIFPVBQESA-N 219.240 1.814 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@@H]2C[C@@H]3[C@H](C2=O)[C@H]31 225629431 VAEYNUJPFKNHKN-VCQFTWBDSA-N 223.272 1.345 0 40 BDAB COC(=O)c1ccc(F)c2c1NC(=O)C2 199822963 LDYGZTMBTNDZLY-UHFFFAOYSA-N 209.176 1.107 0 40 BDAB COc1ncccc1NC(=O)NCC(C)C 48277713 AIWGHOJPVVPWIQ-UHFFFAOYSA-N 223.276 1.868 0 40 BDAB Cc1cccc(-c2cnn(CCO)c2)c1 49812408 JDGMHLLEEBRQCD-UHFFFAOYSA-N 202.257 1.851 0 40 BDAB Cc1cc(C=O)ccc1N1CCCC1=O 199770972 COTHEOXOIGJHNI-UHFFFAOYSA-N 203.241 1.934 0 40 BDAB CNC(=O)C(=O)Nc1ccc(Cl)cc1Cl 42645962 KPFSAHUJRMFDFG-UHFFFAOYSA-N 247.081 1.678 0 40 BDAB O=C(c1ccccc1)N1CC(N2CCCC2)C1 697807312 KXUCXAKIPCYLRU-UHFFFAOYSA-N 230.311 1.607 0 40 BDAB CS(=O)(=O)N[C@H]1C[C@@H]1C1CCCCC1 98013653 FIPYXIQSLFWTDU-ZJUUUORDSA-N 217.334 1.504 0 40 BDAB CC(=O)N[C@H]1CCCN(c2cccc(F)n2)C1 96453580 XOZGKWJJQYMJSC-JTQLQIEISA-N 237.278 1.326 0 40 BDAB c1cncc(N2CCO[C@@H]3CCNCC[C@@H]32)c1 96249522 TYDTXZWSQPKHJR-QWHCGFSZSA-N 233.315 1.039 0 40 BDAB CC(C)(C)C(=O)CNC(=O)C1(O)CCCC1 96485773 FZFJVYLSRFCYCJ-UHFFFAOYSA-N 227.304 1.023 0 40 BDAB COCOc1cccc(F)c1C(=O)O 90413336 BSQHNMMSMWHKBI-UHFFFAOYSA-N 200.165 1.507 0 40 BDAB O[C@H]1CCCN(c2ncnc3c2CCCC3)C1 94727812 YOVXHEWAHPQJDB-JTQLQIEISA-N 233.315 1.317 0 40 BDAB COc1cc2c(cc1Br)CNC2=O 238389300 XEHWYIJFOSJKLE-UHFFFAOYSA-N 242.072 1.701 0 40 BDAB Cn1cccc1CNCc1ccnn1CCF 256051187 IBKDOUHIBXXKBL-UHFFFAOYSA-N 236.294 1.481 0 40 BDAB Cc1cn[nH]c1[C@H]1COCCN1c1ncccn1 257248053 JBUMQABVHYGMCJ-SNVBAGLBSA-N 245.286 1.086 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1cccs1 259739545 RWIPGVSQZWLLSB-HTQZYQBOSA-N 211.286 1.224 0 40 BDAB c1cncc(O[C@H]2CC[C@@H]3CNC[C@@H]32)c1 257200337 ACXDHPHPHSRPRW-USWWRNFRSA-N 204.273 1.458 0 40 BDAB C[C@@]1(C(=O)O)O[C@H]1c1ccc2c(c1)OCO2 575631017 HZXMIVDAWKVPKJ-GXSJLCMTSA-N 222.196 1.330 0 40 BDAB in-vitro CN1CCC[C@@H]1COc1ncc(F)cn1 585651420 LZADSPJXLUVALI-SECBINFHSA-N 211.240 1.089 0 40 BDAB CC[C@@H](COC)NCC1CCOCC1 70624459 WIOHWAGCJSJPNY-NSHDSACASA-N 201.310 1.428 0 40 BDAB Cc1cnc(NC(=O)[C@H]2CCOC2)s1 49341138 FVXFGDQUTOYUSC-ZETCQYMHSA-N 212.274 1.427 0 40 BDAB C[C@@H](NC(=O)C1CCC1)C(=O)NC(C)(C)C 49428538 DGRQEKWTQQMWIK-MRVPVSSYSA-N 226.320 1.206 0 40 BDAB NC(=O)c1ccc(NC2CCCCCC2)nn1 88058248 DTHSWTUFJZAXHF-UHFFFAOYSA-N 234.303 1.710 0 40 BDAB COC(=O)c1cc(C(=O)O)cc2[nH]ccc12 98044395 ULQRLBUNOLDUKN-UHFFFAOYSA-N 219.196 1.653 0 40 BDAB N[C@H](C(=O)O)C(F)(F)c1ccc(Cl)cc1 2386533 RGCJCUFCWFRKDQ-SSDOTTSWSA-N 235.617 1.844 0 40 BDAB Cc1nc(N(C)C)c(C(N)=O)c(C)c1C 1537958133 PQXGQYWZYGCOFX-UHFFFAOYSA-N 207.277 1.172 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CC[C@H]2O)s1 585297293 AOSRXWCTHGINPO-JGVFFNPUSA-N 211.286 1.310 0 40 BDAB O=C(O)CN1CCC[C@H]1c1cccs1 12397327 PHTQQQZMFNOWKG-QMMMGPOBSA-N 211.286 1.970 0 40 BDAB CCCC[C@@H]1C[C@@H](CSC(=N)N)OC1=O 13111067 STORFKBLQPNTLC-SFYZADRCSA-N 230.333 1.735 0 40 BDAB CC(=O)Nc1ccc2cc(C)c(O)nc2n1 16958857 ZIWLKNUBRMVQGN-UHFFFAOYSA-N 217.228 1.602 0 40 BDAB COC(=O)/C=C\CCO[C@H]1CCCCO1 17061968 AIQMFMPCIXBZSF-WPPTZLTKSA-N 214.261 1.649 0 40 BDAB COC(=O)[C@]12[C@H]3C[C@H]4[C@@H]1C(F)(F)[C@@H]1[C@H]4[C@@H]3[C@H]12 169795887 HZUCKQVPGJAKGK-LWKHCZNDSA-N 226.222 1.553 0 40 BDAB Cn1nccc1-c1cncc(C2CCNCC2)n1 205690362 YBSZTDGLKLFXPG-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB CCN(C)C(=O)c1n[nH]c(=O)c2ccccc12 35208189 LHZYCZQCTLCHLG-UHFFFAOYSA-N 231.255 1.015 0 40 BDAB CN(C)c1cc(CNC(=O)N2CCC2)ccn1 79255497 YUKNJFKQMBYHEM-UHFFFAOYSA-N 234.303 1.063 0 40 BDAB CC(=O)N[C@@H](C(=O)O)c1cccc(Cl)c1 39019730 AGISTJVZFZVCND-SECBINFHSA-N 227.647 1.602 0 40 BDAB NCC1CCN(C(=O)c2ccccc2F)CC1 20182487 BBTVJMDPIPMCHI-UHFFFAOYSA-N 236.290 1.637 0 40 BDAB Cn1cc(NCc2ccc(F)cc2)c(C(=O)O)n1 20354082 KIXNIUAETWSGQI-UHFFFAOYSA-N 249.245 1.870 0 40 BDAB C[C@@H](NC(=O)C(C)(C)C)C(=O)NCC1CC1 40493584 HOYJRWBWEJBMJJ-MRVPVSSYSA-N 226.320 1.063 0 40 BDAB CC(=O)c1cc(CCC(=O)N(C)C)oc1C 40473705 QONZYLWCTZZVBE-UHFFFAOYSA-N 223.272 1.811 0 40 BDAB Cc1ccc(NC(=O)Cn2cccn2)c(F)c1 32491734 HOVUYHHGUURLJL-UHFFFAOYSA-N 233.246 1.969 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCCO2)c(O)c1 21145286 XPEGZUGMHSQRMU-LLVKDONJSA-N 221.256 1.818 0 40 BDAB CCC(=O)NCc1cccnc1N(C)C 32686759 DKWQVJOGCIOFED-UHFFFAOYSA-N 207.277 1.174 0 40 BDAB CC1(C)CC(NC(=O)C2CC2)CC(C)(C)N1 32719934 VDWRFSIMPXXZPM-UHFFFAOYSA-N 224.348 1.822 0 40 BDAB COc1ccc(C(=O)N2CCCC2)cn1 32842898 KRYSIIGRZNAVRF-UHFFFAOYSA-N 206.245 1.326 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)c(F)c1 32960645 VTIGSVBOMIUQOT-JTQLQIEISA-N 236.246 1.351 0 40 BDAB CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)O 21951928 ICGZUNNKSIRQNH-QMMMGPOBSA-N 213.277 1.498 0 40 BDAB NCCc1nnc(SCc2ccccc2)o1 532432 SFSSDSVHQINECU-UHFFFAOYSA-N 235.312 1.863 0 40 BDAB O=C(O)C1=NO[C@H](c2ccc(F)c(F)c2)C1 12398976 WIFXKNNOSGOZBW-VIFPVBQESA-N 227.166 1.867 0 40 BDAB in-vitro CSC1=NCN(Cc2ccccc2)CN1 145039 ZGEXJHSSSXFXFO-UHFFFAOYSA-N 221.329 1.726 0 40 BDAB in-vitro CCOC(=O)CCn1c(=O)oc2ccccc21 241275 IPJARCFYDHGAEQ-UHFFFAOYSA-N 235.239 1.548 0 40 BDAB Cc1cc(C(=O)NCCCN2CCCC2)no1 61547815 CEXUBJWYQBSVRC-UHFFFAOYSA-N 237.303 1.199 0 40 BDAB CS(=O)(=O)N1CCC2(CCCC2)CC1 77898240 SVVMURZCFTUADK-UHFFFAOYSA-N 217.334 1.602 0 40 BDAB OC[C@H]1CCCCN1c1cc(Cl)ncn1 42432639 OQMAIHFRNKXQRN-MRVPVSSYSA-N 227.695 1.481 0 40 BDAB CCCN(CCC)C(=O)CCC(=O)OC 1688041 QGGNFKXNQVFBML-UHFFFAOYSA-N 215.293 1.588 0 40 BDAB CCOC(=O)[C@H](c1ccccc1)[C@H](C)N 1710342 GQEDVMVEVIKYGN-ONGXEEELSA-N 207.273 1.681 0 40 BDAB C[C@@H]1[C@@H](c2ccccc2)OCCN1C(N)=S 1766708 PXHKIOCZVKFUEC-KOLCDFICSA-N 236.340 1.692 0 40 BDAB NC[C@@H](O)CSCc1ccc(Cl)cc1 2045766 LENRNEIYYCBCBL-SNVBAGLBSA-N 231.748 1.893 0 40 BDAB in-vitro [O-][n+]1cc(-c2ccccc2)[n+]([O-])c2c1CCC2 4769890 LWQDMNUHGJFAJX-UHFFFAOYSA-N 228.251 1.109 0 40 BDAB CC(C)(C)NC(=O)CNC(=O)c1cccs1 24286891 CYOVCNPGQCKOEZ-UHFFFAOYSA-N 240.328 1.393 0 40 BDAB Fc1cccc(O[C@H]2C[C@H]3CNCCN3C2)c1 107915985 NOXHOBVVJWJJLT-AAEUAGOBSA-N 236.290 1.251 0 40 BDAB CCOC(=O)C(=O)[C@@H]1CCc2ccccc2C1=O 100042953 RBOWCRFKIGSQKA-LLVKDONJSA-N 246.262 1.564 0 40 BDAB CCc1ccc2[nH]c(=O)cc(C(=O)O)c2c1 50183972 JMKUOXCXZYDJGA-UHFFFAOYSA-N 217.224 1.789 0 40 BDAB COc1ccc2c(c1)CCC[C@@H](N)[C@@H]2O 8699478 NRISILHIRDWJME-VXGBXAGGSA-N 207.273 1.392 0 40 BDAB C[C@@H](N[C@@H]1C=Cc2ccccc21)C(=O)O 8730576 MZUXYZHYULTQIT-LDYMZIIASA-N 203.241 1.817 0 40 BDAB COc1ccc(O)c(C(=O)CCC(=O)O)c1 1617872 LKCLKCOWTYSINF-UHFFFAOYSA-N 224.212 1.448 0 40 BDAB in-vitro C[C@@H]1CNCCN1C(=O)c1ccc(F)cc1F 54370382 OKRCYZPNVZZHNW-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB Cn1ccc(CNCc2cccc(F)c2)n1 20349078 PHXQIBKLMFPPGY-UHFFFAOYSA-N 219.263 1.849 0 40 BDAB CC[C@](C)(O)CNC(=O)Nc1ncccc1C 58282533 RLVFVURRYPJPIE-LBPRGKRZSA-N 237.303 1.673 0 40 BDAB CCn1cc(CNC[C@H]2CCCO2)cn1 50539442 AUPZYIHGKKBZJG-LLVKDONJSA-N 209.293 1.172 0 40 BDAB CCOC(=O)c1cn(C2CCCC2)nc1N 59572166 OCSDBQPOOOLDIB-UHFFFAOYSA-N 223.276 1.757 0 40 BDAB CCOc1ncc(-n2ccnc2)cc1N 58041603 WKUVMLXQMBDSSA-UHFFFAOYSA-N 204.233 1.248 0 40 BDAB COC(=O)[C@H]1O[C@@]1(C)c1ccccc1C 59442414 JOCAUPJKPZFTNL-PWSUYJOCSA-N 206.241 1.782 0 40 BDAB O=C(Cn1ccnc1)NCc1cccs1 29594164 ZIKXLHTXPOHABV-UHFFFAOYSA-N 221.285 1.261 0 40 BDAB COc1ccc(C[C@@H](C)C(=O)O)cc1OC 11976588 UDWOGKXUYHXPKV-MRVPVSSYSA-N 224.256 1.967 0 40 BDAB in-vitro O=C(NCc1ccoc1)NCc1ccoc1 47088627 OZIHPCFOIICLRZ-UHFFFAOYSA-N 220.228 1.872 0 40 BDAB CNCC(=O)N1CCCc2ccccc21 19435291 LYFCOGCKPPJBLB-UHFFFAOYSA-N 204.273 1.185 0 40 BDAB in-vitro O=C(O[C@H]1CCOC1=O)c1c[nH]c2ccccc12 5090422 DDGARKIGQIJGIX-NSHDSACASA-N 245.234 1.640 0 40 BDAB CCN(CC)C(=O)[C@H](N)Cc1ccccc1 4200320 XYSWMPMQILGZRX-GFCCVEGCSA-N 220.316 1.425 0 40 BDAB in-vitro CC[C@](NC(=O)C1CC=CC1)(C(N)=O)C(C)C 97081667 YDYKZVCUQSGZLQ-CYBMUJFWSA-N 238.331 1.359 0 40 BDAB CC(C)(C)C[C@H](O)CNC(=O)c1ccc[nH]1 71914424 MEBUIUALSJISHJ-VIFPVBQESA-N 224.304 1.542 0 40 BDAB O=C1CCN([C@H]2CCc3ccccc3C2)C(=O)N1 94204302 CEABFVBXTAMPES-LBPRGKRZSA-N 244.294 1.486 0 40 BDAB Cc1cnn([C@@H](C)[C@@H](C)NCc2cc[nH]n2)c1 69463741 GUIYQEAUQYMLOD-MNOVXSKESA-N 233.319 1.654 0 40 BDAB c1csc(N2CC[C@H]3NCC[C@@H]3C2)n1 306185687 IJIZFELPGXAMLQ-RKDXNWHRSA-N 209.318 1.331 0 40 BDAB COCCN1CCN(Cc2cccnc2)C[C@H]1C 69819149 VSOHXYMZIWYEBO-CYBMUJFWSA-N 249.358 1.234 0 40 BDAB O=C(Cc1ccc(O)cc1)N1CCCO1 97108188 XVJVHUFXCXPJCV-UHFFFAOYSA-N 207.229 1.099 0 40 BDAB COc1ccccc1-n1ncc(C)c1N 98214193 FLHCTUJDGPDKIH-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB COC(=O)c1cnc(Br)c(N)c1 95932039 IKKSIKVBKBKPBF-UHFFFAOYSA-N 231.049 1.213 0 40 BDAB CNC1CCN(Cc2ccc(OC)cc2)CC1 37240658 LOUNXYDDRUSYSK-UHFFFAOYSA-N 234.343 1.879 0 40 BDAB O=C(NCc1ccc2c(c1)OCCO2)C1CC1 36733218 QUZBHIFNLOYFRU-UHFFFAOYSA-N 233.267 1.484 0 40 BDAB Cc1cc(C)n(-c2cc(S)ncn2)n1 33268073 GBRKSLITOPHQLP-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB COc1ccc(NN)c(Br)c1 34503916 IBMHCNBKNJHIFH-UHFFFAOYSA-N 217.066 1.743 0 40 BDAB CCOC(=O)[C@H](CN)C1(N(C)C)CCCCC1 72210449 VXSIBMRCJPPOLG-NSHDSACASA-N 242.363 1.389 0 40 BDAB O=C(CSc1nnns1)NC1CCCC1 35291203 MZMUQTFUFHDNPN-UHFFFAOYSA-N 244.345 1.084 0 40 BDAB CCCOc1ccc(CC(=O)O)cc1O 504617018 RNDOKEQGAHDDAS-UHFFFAOYSA-N 210.229 1.808 0 40 BDAB CN1C(=O)COc2c(NC(=O)C3CC3)cccc21 40630796 PRANQZCKLRWIJO-UHFFFAOYSA-N 246.266 1.390 0 40 BDAB Cn1ccnc1CN1CCC[C@@H]1c1cc[nH]n1 72187694 LPDBHIPVMJNYAT-LLVKDONJSA-N 231.303 1.480 0 40 BDAB CCCCNC(=O)NCc1cccnc1OC 45117369 URMCJJAICCWDPQ-UHFFFAOYSA-N 237.303 1.690 0 40 BDAB CNCC(=O)N[C@H](C)CCc1ccccc1 40414483 JRMFLEJTLGRYIT-LLVKDONJSA-N 220.316 1.343 0 40 BDAB CCN(CC)CCS[C@@H]1CCCCNC1=O 83093323 DGIRQTMADUGSDP-LLVKDONJSA-N 244.404 1.730 0 40 BDAB O[C@@H]1C[C@H](C(F)(F)F)Cc2ncncc21 85399233 NUQFAOLYAZFSFQ-SVGQVSJJSA-N 218.178 1.635 0 40 BDAB CN1CCc2nc(NCc3ccco3)ncc2C1 49474149 VREFYTCJRPBCKF-UHFFFAOYSA-N 244.298 1.670 0 40 BDAB CC[C@@H]1CCCCN1c1nc(N)nc(Cl)n1 42783608 LKFUJFDFDFLJIJ-SSDOTTSWSA-N 241.726 1.876 0 40 BDAB CCCNC(=O)c1ccc(NC(N)=S)cc1 85389761 SYFKISZQKJTXFI-UHFFFAOYSA-N 237.328 1.482 0 40 BDAB COC(=O)c1cc(C)cc2c1OCC(=O)N2 43828179 AQYCWSHDYILNJO-UHFFFAOYSA-N 221.212 1.113 0 40 BDAB COc1ccc2[nH]cc([C@H](N)CC(=O)O)c2c1 44214867 YJNGFTJMNMKSIX-SNVBAGLBSA-N 234.255 1.651 0 40 BDAB O=C(O)C[C@@H](C(=O)O)c1ccccc1F 41226116 KPKJCNYCVCNXTN-SSDOTTSWSA-N 212.176 1.469 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)CCCCC(=O)O 43919251 SLSIUYMLPVAAFQ-MRVPVSSYSA-N 231.292 1.300 0 40 BDAB Cc1cnc(Nc2ccccc2)[nH]c1=O 80721524 WOJOPLZWGVDQIC-UHFFFAOYSA-N 201.229 1.822 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2ccc(N)cc2C(N)=O)C1 41081954 RCVZSTNIJNZFQK-AOOOYVTPSA-N 247.342 1.850 0 40 BDAB CCCn1c(CCN)nc2cccnc21 45796158 SGQQCOJFDWDMKQ-UHFFFAOYSA-N 204.277 1.343 0 40 BDAB CCOC(=O)Cn1c(C)cc2c1CCCC2=O 41706902 ICSNYEOMOVSDFC-UHFFFAOYSA-N 235.283 1.879 0 40 BDAB Cc1cc(Cn2ccc3ncncc3c2=O)no1 225589613 DUWZBHLPIIJZLT-UHFFFAOYSA-N 242.238 1.136 0 40 BDAB COC(=O)[C@@]1(C)Cc2ccccc2[C@H]1O 144037132 FBXSTBXIHIAUMR-PWSUYJOCSA-N 206.241 1.455 0 40 BDAB O=c1oc2ccccc2n1C[C@H]1CCOC1 95349706 ZXYIDDGGXGSLFE-SECBINFHSA-N 219.240 1.631 0 40 BDAB CN(C)C(=O)C[C@H]1OCCc2ccccc21 95397567 QIRUQRUXMXKKJH-GFCCVEGCSA-N 219.284 1.779 0 40 BDAB Cc1noc(-c2ccc(OCCO)cc2)n1 248026080 NTAQHDYRFQNZEZ-UHFFFAOYSA-N 220.228 1.416 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2NC(N)=O 245240158 OOPLNNMLLHEVPE-OKTBNZSVSA-N 210.277 1.049 0 40 BDAB Cc1cc(N2C[C@H](C)O[C@@H](C)C2)nc(C)n1 298147813 FBCHNNJXEKPDNA-UWVGGRQHSA-N 221.304 1.707 0 40 BDAB CC(C)Cn1cc(CNCCCN(C)C)cn1 256054489 WNOCGKSFZFHUFK-UHFFFAOYSA-N 238.379 1.580 0 40 BDAB CNc1nn(-c2ccc(C)cc2)nc1C(=O)O 256047819 OXXRERXUZQGOIV-UHFFFAOYSA-N 232.243 1.316 0 40 BDAB CCOC(=O)c1cc(O)c(OC)c(OC)c1 44200566 UOMPDUKIHOJQSN-UHFFFAOYSA-N 226.228 1.586 0 40 BDAB biogenic Cc1cccnc1NC(=O)CNC(=O)C(C)(C)C 40476450 KBUHLOXDUOFZEJ-UHFFFAOYSA-N 249.314 1.491 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1Cn2c(cccc2=O)C1=O 1535644786 PBDLIKRVORAUSO-MRVPVSSYSA-N 249.266 1.003 0 40 BDAB Cc1ccc(CNCCn2cccn2)o1 42351707 HCEPLAVWRQMCDT-UHFFFAOYSA-N 205.261 1.574 0 40 BDAB CCc1cc(C(=O)NCc2ccccc2)ncn1 1888860123 HEVOVQKGIJFGBJ-UHFFFAOYSA-N 241.294 1.969 0 40 BDAB CCc1ccc(NC(=O)c2ccc(O)nn2)cc1 536950 LEGNNCZYIBSATQ-UHFFFAOYSA-N 243.266 1.997 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2[C@H]1[C@@H]2N 306885327 NKLUMVARBVWVMR-JQCXWYLXSA-N 212.293 1.247 0 40 BDAB O=C(O)c1cc2ncc(Cl)cc2cn1 1690143483 XMDCUMJLXPHAEC-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB O=C(NCc1cnccn1)c1c(F)cccc1F 1627782129 XIAPVZKHTYQOGW-UHFFFAOYSA-N 249.220 1.685 0 40 BDAB O=C(O)/C=C\C(=O)Nc1ccc(F)c(F)c1 12368491 HNGWFUYQWISQED-ARJAWSKDSA-N 227.166 1.544 0 40 BDAB COc1ccc(Nc2cc(N)[nH]c(=O)n2)cc1 17920806 IDSNPVUDKMWZOU-UHFFFAOYSA-N 232.243 1.104 0 40 BDAB c1c[nH]c(-c2nccnc2[C@H]2CCCN2)n1 205690204 CHLYLKGXIPHUBY-MRVPVSSYSA-N 215.260 1.291 0 40 BDAB C[C@@H](C(=O)O)N(C)Cc1ccccc1F 32012456 UGXYXGKCPYGZGZ-QMMMGPOBSA-N 211.236 1.731 0 40 BDAB Cc1cc(CN(C)[C@H]2COC[C@@H]2F)no1 585386147 UBKKWDMIHKDOFD-UWVGGRQHSA-N 214.240 1.152 0 40 BDAB O=c1oc2cc(Br)ccc2n1CO 374842 GBUVKRRHDIBXSO-UHFFFAOYSA-N 244.044 1.307 0 40 BDAB CC(C)[C@@H]1NC(=O)N(C)[C@@H](O)C1(C)C 517381 XXMQVDBTPIXIBY-YUMQZZPRSA-N 200.282 1.011 0 40 BDAB biogenic Cc1nc(CC(=O)Nc2ncccc2O)cs1 22262231 CPKGYQAOGPSNFO-UHFFFAOYSA-N 249.295 1.733 0 40 BDAB COC(=O)[C@@](C)(N)c1cc(F)ccc1F 37459659 KTDPBOVEGJOMHD-JTQLQIEISA-N 215.199 1.312 0 40 BDAB biogenic,in-vitro CCC[C@@H](C)C(=O)N1CCC2(C1)OCCO2 79047167 NAFCFLNSTBNESY-SNVBAGLBSA-N 227.304 1.398 0 40 BDAB CCCCOC(=O)[C@H](C)OC(=O)OC 2041785 LFUPQMBZBNCLKI-ZETCQYMHSA-N 204.222 1.501 0 40 BDAB CC[C@@H](C)c1ccccc1OC[C@H](O)CN 2454830 DNRVVNWLPSBPDV-GHMZBOCLSA-N 223.316 1.899 0 40 BDAB CCSc1nc2[nH]c(=O)cc(O)c2s1 4945351 YZNWMDFFFLVDJI-UHFFFAOYSA-N 228.298 1.802 0 40 BDAB CCCc1[nH]c(C)cc(=O)c1C(=O)OC 34412124 GWZOVKNSZJVFEN-UHFFFAOYSA-N 209.245 1.422 0 40 BDAB in-vitro Cc1cccc(N[C@@H]2CO[C@]3(CCNC3)C2)c1 106980404 NEWIHMPRBHSVJE-UONOGXRCSA-N 232.327 1.928 0 40 BDAB CC[C@@H]1Oc2cc(OC(C)=O)ccc2NC1=O 61997485 SBFKOOUMGIUNPL-JTQLQIEISA-N 235.239 1.721 0 40 BDAB NCc1ccc(CNc2ncccn2)cc1 37748147 FLZVJJPQCFTMNZ-UHFFFAOYSA-N 214.272 1.547 0 40 BDAB O=C(CCc1ccco1)NCCc1ccccn1 25323000 PAEVYXNXFJHFJS-UHFFFAOYSA-N 244.294 1.966 0 40 BDAB CC[C@@](C)(NC[C@@H]1CCCO1)C(=O)O 22122883 VYMITRBMVSPODX-WCBMZHEXSA-N 201.266 1.008 0 40 BDAB NC(=O)c1cn(-c2ccc(Cl)cc2)nn1 57509399 LGZARAZBWFTGQP-UHFFFAOYSA-N 222.635 1.020 0 40 BDAB Cc1nccnc1N1CCC(C(=O)O)CC1 62208539 LQMDXJONDPBBQC-UHFFFAOYSA-N 221.260 1.086 0 40 BDAB COc1ccc([C@H]2CCN([C@H](C)C(N)=O)C2)cc1 58217451 DJCQMCYREBSNLY-PWSUYJOCSA-N 248.326 1.358 0 40 BDAB CC(=O)O[C@H]1[C@H]2[C@@H]3S[C@H]4[C@H]5C[C@@H]([C@@H]41)[C@@H]2[C@H]53 104276098 PJUWVJLCTJNVIF-YWEFFXSVSA-N 222.309 1.544 0 40 BDAB Cn1ccc(NC(=O)c2cccnc2S)n1 58391372 WUQLPGZJQYGVFL-UHFFFAOYSA-N 234.284 1.356 0 40 BDAB Cc1nn(-c2ccccc2)c(N)c1C=O 2556056 USUZLTADOLMXDK-UHFFFAOYSA-N 201.229 1.575 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CCC(=O)[C@H]2C[C@@H]21 108381846 KZXXVCGECKITFR-YUMQZZPRSA-N 211.261 1.585 0 40 BDAB CCNCC(=O)Nc1cccc(OC)c1 2650147 JWXVXHBHBSTNAJ-UHFFFAOYSA-N 208.261 1.243 0 40 BDAB in-vitro COC[C@@H](C)NC[C@@H](O)c1ccccc1 2655093 NWHJPIYBLRPBGE-ZYHUDNBSSA-N 209.289 1.345 0 40 BDAB CN(C)[C@@](C)(C(=O)O)c1ccc(F)cc1 37357561 OGTDVGFYHUKTDO-LLVKDONJSA-N 211.236 1.687 0 40 BDAB in-vitro C[C@H]1COC(C(C)(C)C2=N[C@@H](C)CO2)=N1 3592862 MUFYSMUEBCWPGF-YUMQZZPRSA-N 210.277 1.647 0 40 BDAB COc1cc(CN2CCN(C)CC2)ccc1N 114011529 GPIBTNYYADLEJS-UHFFFAOYSA-N 235.331 1.025 0 40 BDAB NC(=O)Nc1cc(Cl)sc1CC(=O)O 96190890 DJNDITVBFPQJJC-UHFFFAOYSA-N 234.664 1.519 0 40 BDAB Nc1cc(N)nc(S[C@H]2C=CCCC2)n1 65621835 ZOOHSTMXAGKSCX-ZETCQYMHSA-N 222.317 1.842 0 40 BDAB CC1=NN2C(=S)SC(C)(C)[C@H]2[N+]([O-])=C1C 5442864 VAKPQLPMCXSXFJ-SSDOTTSWSA-N 243.357 1.786 0 40 BDAB COCCCNS(=O)(=O)c1ccccc1C 4666450 FKNNLPIBSPMUKU-UHFFFAOYSA-N 243.328 1.310 0 40 BDAB CCC[C@H](NC[C@H]1CCCO1)C(=O)OC 22538751 LKSZPKHNCRYZMP-ZJUUUORDSA-N 215.293 1.097 0 40 BDAB CCCN1C(=O)N[C@@](C)(c2ccccc2)C1=O 8315431 XBQNPOVPKWCEEF-ZDUSSCGKSA-N 232.283 1.864 0 40 BDAB CN(C)C(=O)COC(=O)c1ccc(Cl)cc1 8848141 YZJOJHADAIDMFP-UHFFFAOYSA-N 241.674 1.585 0 40 BDAB C[C@H]1C[C@H]1NC(=O)CCc1ccc(C(=O)O)cc1 97036705 NZUZZTOOBFSNBL-JOYOIKCWSA-N 247.294 1.842 0 40 BDAB Nc1nc(Cl)cn(Cc2ccccc2)c1=O 62714151 UXXTZJZQLXTBFL-UHFFFAOYSA-N 235.674 1.527 0 40 BDAB COC(=O)[C@H](C)N(C(=O)c1ccccc1)C1CC1 72283515 YYTVHQDGUMNWKT-JTQLQIEISA-N 247.294 1.853 0 40 BDAB O=C(OCCn1cncn1)C1=CCCCCC1 97164090 WNRHFXMJIAWUCS-UHFFFAOYSA-N 235.287 1.712 0 40 BDAB Cc1ccc(NC(=O)N2CCC[C@H](O)C2)nc1 97107651 OCMILPKFFXSMDS-JTQLQIEISA-N 235.287 1.379 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)Nc2ncnn2C)o1 95977095 CYYUZYNGNASGGF-MRVPVSSYSA-N 249.274 1.599 0 40 BDAB COC(=O)CN(C)C(=O)C=C1CCCCC1 95954741 KFHXKEKWQZZYDS-UHFFFAOYSA-N 225.288 1.508 0 40 BDAB Cc1c[nH]/c(=N/C(=O)c2cc(Cl)c[nH]2)[nH]1 89702196 ZQDFSTGYGIQGBR-UHFFFAOYSA-N 224.651 1.374 0 40 BDAB O=C(O)Cn1c(C(F)(F)F)nc2c1CCCC2 76121392 CUQXQACRVNZFTN-UHFFFAOYSA-N 248.204 1.865 0 40 BDAB Cc1noc([C@@H](C)NC(=O)C2CCCC2)n1 64316176 ONTQITRILGSZHB-SSDOTTSWSA-N 223.276 1.745 0 40 BDAB CCSc1ncc(CNC2CC2)cn1 62717310 LRQKAACANMDVQT-UHFFFAOYSA-N 209.318 1.841 0 40 BDAB C[C@H](c1cccnc1)N1C[C@@H](C(=O)O)CC1=O 35691872 QTSYRLLECXZAQI-SCZZXKLOSA-N 234.255 1.076 0 40 BDAB CCCC[C@H]1C[C@@H](O)CN1CCOC 217881683 BXTVTPFYUDYCPX-WDEREUQCSA-N 201.310 1.258 0 40 BDAB CCCC[C@H]1C[C@H](O)CN1CCOC 217881850 BXTVTPFYUDYCPX-QWRGUYRKSA-N 201.310 1.258 0 40 BDAB COC(=O)CC(=O)Cc1ccccc1OC 35316376 LOYYLMFDKIAXPD-UHFFFAOYSA-N 222.240 1.370 0 40 BDAB c1ccc(C2(N3CCOCC3)CSC2)cc1 31760221 VAMPPNWJBLPWSL-UHFFFAOYSA-N 235.352 1.961 0 40 BDAB CN(C)c1ncc(NC(=O)c2ccccc2)cn1 75161681 OQKOEFPPBWCUFH-UHFFFAOYSA-N 242.282 1.795 0 40 BDAB CC(C)Cc1nnc(NC(=O)CCN)s1 31959027 RUMXYXYRPZEDTJ-UHFFFAOYSA-N 228.321 1.024 0 40 BDAB CC[C@H]1CCCCN1C(=O)Cn1cccn1 32843251 WHYSPLGDDUDONR-NSHDSACASA-N 221.304 1.674 0 40 BDAB COCCNc1nc(C)nc2c(C)nn(C)c12 32650395 PVHMLSVXMXHUIE-UHFFFAOYSA-N 235.291 1.038 0 40 BDAB CCN(CC(=O)O)C(=O)CC(C)(C)C 38015365 PYLIPWNLKNNLSW-UHFFFAOYSA-N 201.266 1.356 0 40 BDAB CC1(C)c2cccc(F)c2N[C@H]1C(=O)O 218697003 HXOJSCLRTRZOCY-VIFPVBQESA-N 209.220 1.982 0 40 BDAB Cc1cnc(C(=O)N(C)[C@@H](C)C2CC2)cn1 32907045 SITKTTCURDSLDL-VIFPVBQESA-N 219.288 1.656 0 40 BDAB Cc1c(N)cnn1CCOCc1ccccc1 72209877 HSTJSESGDNNZSC-UHFFFAOYSA-N 231.299 1.991 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccnc(C)n1 72381464 LKQIYCFLUDFCHJ-LLVKDONJSA-N 205.261 1.468 0 40 BDAB CNC(=O)C1(c2ccccc2)CCOCC1 41749752 VGHSTPCYDWCZOK-UHFFFAOYSA-N 219.284 1.481 0 40 BDAB CCOC(=O)c1cc(OC(C)C)n(C)n1 45929895 ZLDTXFWGIDMYCH-UHFFFAOYSA-N 212.249 1.384 0 40 BDAB COC(=O)c1ncccc1-c1cccnc1 47217599 NEJJGDPGRCKRJN-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB CCOc1ccc([C@@H](CO)N(C)C)cc1 41218583 AIOZQCYLHSJDGP-GFCCVEGCSA-N 209.289 1.680 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cscn1 41499219 SHBFOBCVBUYKTJ-ZETCQYMHSA-N 212.274 1.052 0 40 BDAB C1CC[C@H](c2nnc([C@H]3CCCO3)o2)NC1 83352674 GVFMFDQGJIRVRD-RKDXNWHRSA-N 223.276 1.736 0 40 BDAB Nc1cnn(-c2ccccc2C(F)(F)F)n1 89262581 CXFVQTPBHJCWTP-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB CCc1noc(-c2nn(C)c(C)c2Cl)n1 335599343 PVOPVLUJMAJECN-UHFFFAOYSA-N 226.667 1.994 0 40 BDAB CN1C(=O)[C@@]2(C[C@H]2C(=O)O)c2ccccc21 96243408 FNYFZXAOUMHOLE-UFBFGSQYSA-N 217.224 1.005 0 40 BDAB COC(=O)[C@H](C)SCCN1CCCCC1 97102233 XIOZAVLPEKHBDO-JTQLQIEISA-N 231.361 1.767 0 40 BDAB COC(=O)c1ccc(-c2ccnc(N)n2)cc1 98210468 JYSBGADRNPZGCJ-UHFFFAOYSA-N 229.239 1.512 0 40 BDAB CON(C)C(=O)c1cc2ccccc2cn1 144307910 BWOWOLLMMZBHAQ-UHFFFAOYSA-N 216.240 1.868 0 40 BDAB Cc1nc2ncnn2c(NC2CC=CC2)c1C 96469667 ZXYBFUHOELHJJX-UHFFFAOYSA-N 229.287 1.872 0 40 BDAB O=c1[nH]cnc2c(Br)cncc12 95931271 LFHMLXRGCLNKJI-UHFFFAOYSA-N 226.033 1.081 0 40 BDAB Cn1nc(C(=O)O)c2ccc(C(F)F)nc21 238853077 IHFCYTHENFRONG-UHFFFAOYSA-N 227.170 1.604 0 40 BDAB Cc1cc(N2CCCC[C@@H]2CC(N)=O)ncn1 91017018 GVBPSDDBJNZQQD-SNVBAGLBSA-N 234.303 1.019 0 40 BDAB O=C(O)c1cnc2cc(C3CCOCC3)nn2c1 95483692 VZCYBTCIZDXFIB-UHFFFAOYSA-N 247.254 1.322 0 40 BDAB CO[C@H]1C[C@H]2C[C@H]1CN2Cc1nccs1 247975756 WERNYECHAMQVET-AEJSXWLSSA-N 224.329 1.752 0 40 BDAB Cc1cnn(C)c1CNc1c(C)cnn1C 256049787 BLBQNQFQLWLDET-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB Cc1ncccc1S(=O)(=O)C(F)(F)F 252479199 BASHVSWESPTCIZ-UHFFFAOYSA-N 225.191 1.684 0 40 BDAB Cn1nccc1-c1csc(=NC2CCC2)[nH]1 585090699 VOYYLYXMRYRKPZ-UHFFFAOYSA-N 234.328 1.930 0 40 BDAB COc1cc(C)c(S(N)(=O)=O)cc1Cl 71546834 OVOWKPVYVUOEDL-UHFFFAOYSA-N 235.692 1.304 0 40 BDAB in-vitro COC(=O)[C@@H](C)Oc1ccc(NC(C)=O)cc1 47873789 TWFHSCGNSXDUMW-MRVPVSSYSA-N 237.255 1.585 0 40 BDAB N[C@H](C(=O)N1CCCC1)c1ccccc1 53259547 FBRZMKJGUPQVSF-NSHDSACASA-N 204.273 1.309 0 40 BDAB in-vitro CC(C)CCNC(=O)CCn1cccn1 54455611 KOLOFLBZZCIWNR-UHFFFAOYSA-N 209.293 1.436 0 40 BDAB COC[C@H](O)CN(C)[C@H]1CCC[C@H]1SC 247818313 CDPMAKQXGFJHBI-OUAUKWLOSA-N 233.377 1.210 0 40 BDAB CC(C)(CO)c1ncc(Br)cn1 1536054722 HFYYNGXOSYFCMK-UHFFFAOYSA-N 231.093 1.509 0 40 BDAB COC[C@H](N[C@H](C)C(=O)N(C)C)c1ccco1 96013876 DTHUSHMKCYUEIO-ZJUUUORDSA-N 240.303 1.033 0 40 BDAB Cc1nsc(C(=O)N2C[C@@H](C)O[C@H](C)C2)n1 96098442 YRIKKFKEYSHFJP-RNFRBKRXSA-N 241.316 1.096 0 40 BDAB CN1C(=O)[C@H](CCC(=O)O)c2ccccc21 100003258 ULKLMTQSFXIIOR-SECBINFHSA-N 219.240 1.611 0 40 BDAB in-vitro Cc1nnc(NCc2n[nH]c(C)c2C)nc1C 716451089 MYCWQLVMSNAVOA-UHFFFAOYSA-N 232.291 1.440 0 40 BDAB O=C(O)CCCSc1ncnc2[nH]cnc12 6188109 NBMYOLAEEHRZKN-UHFFFAOYSA-N 238.272 1.310 0 40 BDAB O=C(O)[C@H]1[C@H]2CC3CC2[C@H](C3)[C@H]1C(=O)O 5552416 UFELTJJAMDGRLE-VHGVENHRSA-N 210.229 1.064 0 40 BDAB Nc1nc(NCCCc2ccccc2)cc(=O)[nH]1 17040208 IBLBQHXKQXXQLG-UHFFFAOYSA-N 244.298 1.397 0 40 BDAB Nc1ccc(F)c(N2CCCCC2=O)c1 19421449 UHOKCJUAEFLUOF-UHFFFAOYSA-N 208.236 1.925 0 40 BDAB Cc1ccc(O[C@H]2COC[C@@H]2N(C)C)nc1 585655024 ROTLSOITJXRDRO-QWRGUYRKSA-N 222.288 1.098 0 40 BDAB CCS(=O)(=O)Nc1ccc(N)cc1OC 20157202 YELXOYNRLDYSEJ-UHFFFAOYSA-N 230.289 1.039 0 40 BDAB in-vitro CC(=O)CC(=O)CC(=O)c1ccccc1 100476729 PWYYHTLZMQHPLP-UHFFFAOYSA-N 204.225 1.808 0 40 BDAB O=C(N[C@@H]1CCCCNC1=O)c1ccsc1 40521516 AXCLYHJQTJBGJQ-SECBINFHSA-N 238.312 1.147 0 40 BDAB O=C(NCC1CC1)c1ccc(Cl)nn1 37485518 LAJQRXOXKYKQCS-UHFFFAOYSA-N 211.652 1.270 0 40 BDAB COC(=O)C1=CN(c2ccccc2)C(=O)C1 1557404 CKRVMVAGURZEEY-UHFFFAOYSA-N 217.224 1.480 0 40 BDAB CCC[C@@H]1NCCO[C@@]1(O)c1ccccc1 1622220 UXBDYFZMNRGSOT-STQMWFEESA-N 221.300 1.620 0 40 BDAB CCN1CCN(C(=O)/C=C/c2ccccc2)CC1 54559781 FSNZNDCKIYHXRJ-CMDGGOBGSA-N 244.338 1.864 0 40 BDAB c1ccc2c(c1)CCCN2[C@@H]1CCNC1 42783321 CAMDWIRSSVRHNB-GFCCVEGCSA-N 202.301 1.801 0 40 BDAB in-vitro N[C@@H](C(=O)O)c1ccnc2ccccc12 4204126 SRGLEIZXDJXWCQ-SNVBAGLBSA-N 202.213 1.319 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1n[nH]c2c1CCCC2 62065490 YWLITUNTEMHFDX-VIFPVBQESA-N 249.314 1.197 0 40 BDAB c1ccc2c(c1)ncn2C[C@H]1CCCN1 43495996 YYMMLBJLAJXWNW-SNVBAGLBSA-N 201.273 1.788 0 40 BDAB in-vitro C[C@H]1CCCCN1C(=O)c1cnccn1 1469217 MICBEIYHPVLFTJ-VIFPVBQESA-N 205.261 1.491 0 40 BDAB O=C(O)C1=C[C@@H]2[C@H](C1)[C@@]1(C(=O)O)C=C[C@H]2C1 104132548 MGOBPYANXHWPME-HAVGOBCSSA-N 220.224 1.294 0 40 BDAB CCNCc1cc2ccccc2[nH]c1=O 1841486 FPAPZCJJNIDQMU-UHFFFAOYSA-N 202.257 1.638 0 40 BDAB NC(=O)NCC1(N2CCCCC2)CCCCC1 73137312 LCYKAMZVHKEUDU-UHFFFAOYSA-N 239.363 1.844 0 40 BDAB CCOC(=O)/C=C1/Nc2ccccc2NC1=O 100241813 SARMCVBXQHWZQN-JXMROGBWSA-N 232.239 1.498 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1[C@H]2N 101328807 KBFKGKCNVPZMHL-CIUDSAMLSA-N 212.293 1.343 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1cc(C)cc(C)c1 12887890 RPYGSXZGGKUFES-SNVBAGLBSA-N 234.299 1.767 0 40 BDAB C[C@H]1CCCN(c2ncccc2C(N)=O)C1 24052592 ALCOGWTXHPEDIN-VIFPVBQESA-N 219.288 1.417 0 40 BDAB C=CC(=O)NCC1C[C@@H]2CC[C@H](C1)N2C 38019263 CLAZRTZEDLOSSC-FGWVZKOKSA-N 208.305 1.161 0 40 BDAB Cc1nccc(C(=O)Nc2ncccc2O)n1 48608827 ZNTCLCXJYNTHPE-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB C[C@H](NC(=O)C[C@H](C)C1CCCCC1)C(N)=O 65610315 XBEROXWBCNIKQH-UWVGGRQHSA-N 240.347 1.583 0 40 BDAB CCCCOC(=O)[C@H]1CC(Cl)=NO1 4535755 OHCFPFGRUSPXGW-ZCFIWIBFSA-N 205.641 1.671 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NCc1ccco1 4681255 NRWCNXFHYQUJQF-QMMMGPOBSA-N 225.244 1.397 0 40 BDAB C[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1 14903796 UYVSEHAQGZYDGM-MRVPVSSYSA-N 217.276 1.589 0 40 BDAB Cn1ccc2c(C(=O)Nc3nc[nH]n3)cccc21 82272437 PGVZTICFVULCDJ-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB C[C@@H](c1ccccc1F)N1CCC[C@@H](N)C1=O 70494967 PLGNPJNCJOZJDH-JOYOIKCWSA-N 236.290 1.836 0 40 BDAB in-vitro CC(C)C[C@@H](CCO)CNC(=O)NCC1CC1 73587461 GGDCKADHNOYVBF-GFCCVEGCSA-N 242.363 1.740 0 40 BDAB CCNC(=O)NCC1([C@H](O)C(C)C)CC1 95986544 WJWXUARMLVYALQ-SECBINFHSA-N 214.309 1.103 0 40 BDAB CC(C)COC[C@@H]1CNCc2ncn(C)c21 306142345 WWKNHYNZVVYIQH-JTQLQIEISA-N 223.320 1.280 0 40 BDAB CCn1nc(N)c(Br)c1C 20313706 JODYQZSWGAVVGI-UHFFFAOYSA-N 204.071 1.556 0 40 BDAB NC(=O)[C@@H](N)c1ccc(Cl)cc1Cl 37460224 QBNYVGOKHZBVMH-ZETCQYMHSA-N 219.071 1.479 0 40 BDAB COc1cccc(CN(CCN)C(C)C)c1 32014354 CXEXDVLKIQFKRQ-UHFFFAOYSA-N 222.332 1.864 0 40 BDAB CC(C)OCc1nnc2ccc(Cl)nn12 72221092 IPRLWPCHJUOXQU-UHFFFAOYSA-N 226.667 1.703 0 40 BDAB O=C(NC[C@H](O)c1ccsc1)C1CC1 56906103 YAVPZMBUPQYCEE-VIFPVBQESA-N 211.286 1.308 0 40 BDAB C[C@H]1COCCN1C(=O)Nc1ccccc1 31664560 WJRHQWITGAXGJG-JTQLQIEISA-N 220.272 1.939 0 40 BDAB C[C@@H]1NCCC[C@@H]1N(C)C(=O)OC(C)(C)C 217677794 NWFQIKRLZPHXDX-UWVGGRQHSA-N 228.336 1.994 0 40 BDAB Cc1cc(NC(=O)c2cc3n(n2)CCCO3)no1 77866156 DZTWCVWQOWUEFI-UHFFFAOYSA-N 248.242 1.214 0 40 BDAB C1=CC2=NC(c3cscn3)=N[C@H]2C=C1 71606260 WOBZNHIFZQWUEW-ZETCQYMHSA-N 201.254 1.839 0 40 BDAB Cc1c(-c2ccc3c(c2)OCO3)noc1N 36937236 RLRSJRXYNMXGFF-UHFFFAOYSA-N 218.212 1.961 0 40 BDAB O=C(Nc1cc(F)cc(F)c1)C1(O)CCC1 121163162 NPNSIKRGKFEUHW-UHFFFAOYSA-N 227.210 1.818 0 40 BDAB O=C(O)c1cnncc1-c1ccccc1 74214184 AFIZQFJYTYBRFA-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB O=C(O)CCN1CCCc2ccccc2C1 62944849 FZEZFTXTTJFRGE-UHFFFAOYSA-N 219.284 1.910 0 40 BDAB CCCNc1ccc(C(=O)NC2CC2)cc1N 225405947 MAYBGBUQNMKEED-UHFFFAOYSA-N 233.315 1.983 0 40 BDAB NCC1(c2ccc(Br)cn2)CC1 83323841 XDARYZKJVVJCEM-UHFFFAOYSA-N 227.105 1.834 0 40 BDAB O=C(Nc1cccs1)N1CC(n2ccnn2)C1 225693883 DFPNRVRPPPPBIP-UHFFFAOYSA-N 249.299 1.428 0 40 BDAB Cc1ccc2c(c1)nc(-c1nccnc1N)n2C 63215966 WCFNEFRZLQGQGV-UHFFFAOYSA-N 239.282 1.921 0 40 BDAB O=C1C[C@@H](c2cccc(Cl)c2)[C@@H](C(=O)O)N1 40449244 IGCXWZBBWWUORU-WPRPVWTQSA-N 239.658 1.397 0 40 BDAB CCOC(=O)C(=O)c1c[nH]c2ccncc12 45328824 DOWVRVFUKRZPGK-UHFFFAOYSA-N 218.212 1.309 0 40 BDAB CN(CC1CCOCC1)C[C@@H]1CCCN1 42783468 VUZSRWXVKPAUAR-LBPRGKRZSA-N 212.337 1.097 0 40 BDAB CCOP(=O)(CCC(N)=S)OCC 228943229 JKSKNCMSNPEVIQ-UHFFFAOYSA-N 225.250 1.929 0 40 BDAB COCCn1c(CO)nc2cccc(Cl)c21 95095697 GOCKJRONTOOFIN-UHFFFAOYSA-N 240.690 1.828 0 40 BDAB Cc1cccc(NC[C@H](C)CN2CCOCC2)n1 97096485 YLJBNQPLVIERHF-LBPRGKRZSA-N 249.358 1.770 0 40 BDAB O=C1CO[C@@H](c2ccccc2Cl)CN1 238503852 HUCFXDSPYJCWEX-SECBINFHSA-N 211.648 1.528 0 40 BDAB COc1c(C)cccc1CNCCCN 95094946 LWBMJUNLRCXQIK-UHFFFAOYSA-N 208.305 1.442 0 40 BDAB COC[C@@H](C)NC[C@@](C)(O)c1ccc(F)cc1 90890936 YFGYGTMUPJSECE-ZWNOBZJWSA-N 241.306 1.658 0 40 BDAB CC[C@@H]([C@H](O)c1cccc(N)c1)S(C)(=O)=O 96519480 ICYLUXFYFQZOBA-WDEREUQCSA-N 243.328 1.125 0 40 BDAB COC(=O)C(=O)c1ccccc1OC(F)(F)F 95739498 PSKQHPIPGCGWCH-UHFFFAOYSA-N 248.156 1.941 0 40 BDAB c1cncc(OCc2noc3c2CNCC3)c1 96260119 YGXCHQKIMWYLBA-UHFFFAOYSA-N 231.255 1.294 0 40 BDAB CCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1 96200371 PIJCFHZJIRCZBI-STQMWFEESA-N 233.311 1.601 0 40 BDAB CNCCN1CCN(c2ccc(C)cc2C)CC1 96523956 GNJSGERRYLMOJM-UHFFFAOYSA-N 247.386 1.645 0 40 BDAB CC(C)(Oc1ccncc1Cl)C(=O)O 256051661 KBMPZJKTGBTMOM-UHFFFAOYSA-N 215.636 1.977 0 40 BDAB N[C@@H](Cc1ccccc1)CN1CCC[C@H]1CO 252486093 FBGLDEKTMMVMJS-KBPBESRZSA-N 234.343 1.013 0 40 BDAB Cc1cnn(CCF)c1NCc1ccn(C)n1 256050622 FUYWAHFEWKYKAP-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB [O-][n+]1cccc2c1C[C@@H]1CCCO[C@H]1O2 252492941 MYAAVYCRRUEWIH-KWQFWETISA-N 207.229 1.008 0 40 BDAB CO[C@H](CNS(C)(=O)=O)c1cccc(F)c1 96388354 FHOROSDKNOLUDH-SNVBAGLBSA-N 247.291 1.062 0 40 BDAB C[C@@H](C1CCC(F)CC1)N1C(=O)CN(C)C1=O 663325448 XAKLFIZOUIVMJI-IDKOKCKLSA-N 242.294 1.797 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(C)cc1 67173374 FNKALRYQAVQRDR-NEPJUHHUSA-N 219.284 1.471 0 40 BDAB CCNC(=O)NC[C@@H]1COc2ccccc2O1 16681696 DPNHFZOSEUPUDX-SECBINFHSA-N 236.271 1.146 0 40 BDAB c1ccc2oc(OC3CCNCC3)nc2c1 51865690 LILQEYNZHRBTJZ-UHFFFAOYSA-N 218.256 1.959 0 40 BDAB CCn1nccc1[C@@H]1OCC[C@H]1C(=O)O 96301156 HMMUWSZAQXKHAS-VXNVDRBHSA-N 210.233 1.065 0 40 BDAB Cc1cccc(C(=O)NC2(C(=O)O)CC2)c1C 95961393 CLXVOPNHAJWZPN-UHFFFAOYSA-N 233.267 1.650 0 40 BDAB C[C@@](N)(C(=O)O)c1ccc(OC(F)(F)F)cc1 19519294 NATDKPNANIKUJD-VIFPVBQESA-N 249.188 1.844 0 40 BDAB CCN(CCNC1CSC1)C(C)C 308291704 HOJAUCACKIBSMK-UHFFFAOYSA-N 202.367 1.422 0 40 BDAB CC(=O)O[C@H]1C[C@H]2CC[C@H]1[C@H]2OC(C)=O 100913018 LNTSWTDQYLJUEX-ZNSHCXBVSA-N 212.245 1.280 0 40 BDAB in-vitro CC(=O)O[C@@H]1OCCCC1(Cl)Cl 160356 NVEIBZFEVMVCPU-LURJTMIESA-N 213.060 1.860 0 40 BDAB CCN(CC)C(=O)c1cn(C(C)C)nc1N 1548919013 BMFIULMLTIKYRD-UHFFFAOYSA-N 224.308 1.528 0 40 BDAB COC(=O)c1cc(OC(F)F)cc(C(=O)O)c1 142179525 BCPUISOSSZUEKT-UHFFFAOYSA-N 246.165 1.773 0 40 BDAB CCNC(=S)Nc1nnc(C)s1 5553055 WVCAGGHLGDNFQW-UHFFFAOYSA-N 202.308 1.153 0 40 BDAB O=c1c2cccc(O)c2nc2n1CCC2 13480256 VASLDXYTSVTJKY-UHFFFAOYSA-N 202.213 1.048 0 40 BDAB O=C(/C=C/c1ccco1)O[C@H]1CN2CCC1CC2 13583657 BXLLWYMUFPXEET-OOPCZODUSA-N 247.294 1.930 0 40 BDAB C[C@H]1CN(C(=O)C2CCCC2)C[C@H](C)O1 16580600 NQKSHIJAEHLCDX-UWVGGRQHSA-N 211.305 1.812 0 40 BDAB C=CCn1ccn(-c2cccc(C)c2)c(=O)c1=O 22726097 DTFWLDAJYKPMBH-UHFFFAOYSA-N 242.278 1.494 0 40 BDAB COC(=O)c1cnc(Br)o1 30678082 VZASWAMBNWCQJL-UHFFFAOYSA-N 205.995 1.224 0 40 BDAB in-vitro OCC1CCN(c2ncnc3sccc23)CC1 20358124 BTBMQNURYLJSBS-UHFFFAOYSA-N 249.339 1.900 0 40 BDAB O=C(NC[C@H]1CCCNC1)c1ccsc1 40434223 POAITPDWFLPKTR-VIFPVBQESA-N 224.329 1.478 0 40 BDAB CC(C)n1c(=O)c2sccc2n(C)c1=O 32072771 NUYUKSCGGHRCKZ-UHFFFAOYSA-N 224.285 1.343 0 40 BDAB Cc1cc(C(=O)NCc2ccccc2)no1 426253 LUAMVWBTLQSIHQ-UHFFFAOYSA-N 216.240 1.913 0 40 BDAB COCCNc1ncnc2ccc(F)cc12 41470868 QUZIUNSCVOSOKN-UHFFFAOYSA-N 221.235 1.827 0 40 BDAB CNC(=O)c1ccc(C(F)(F)F)nc1 22996736 STQSEDAIUUIWPY-UHFFFAOYSA-N 204.151 1.460 0 40 BDAB CCCc1[nH]c(=O)oc1-c1ccncc1 4119 BOCATKBAKISRLA-UHFFFAOYSA-N 204.229 1.982 0 40 BDAB COc1cccc2c1Cc1c[nH]c(=N)nc1C2 1857793506 BVBOTTGVDFMACV-UHFFFAOYSA-N 227.267 1.393 0 40 BDAB CCOC(=O)c1scc2c1OCCO2 141438 WGKIXRIZQOQWTB-UHFFFAOYSA-N 214.242 1.696 0 40 BDAB CC[C@H](C)Nc1cc(C)nc2ncnn12 1368954 KOOCDDRADLASCK-ZETCQYMHSA-N 205.265 1.643 0 40 BDAB CCn1cnnc1CNC(=O)N[C@H](C)C(C)C 47685052 IRZLDRBUPWEGTR-SECBINFHSA-N 239.323 1.142 0 40 BDAB C[C@H](NC(=O)CCn1cncn1)c1ccccc1 23391538 WMHKCXVQAWYAHA-NSHDSACASA-N 244.298 1.546 0 40 BDAB Cc1ccc[n+]([C@H](CO)c2ccccc2)c1 1666254 WJJJGCWMPJDKJP-CQSZACIVSA-N 214.288 1.864 0 40 BDAB C[C@H]1C(=O)c2ccccc2C[C@@H]1C(=O)O 1706051 STLLISJYFRHOLQ-XCBNKYQSSA-N 204.225 1.762 0 40 BDAB Nc1ccc2c(S(N)(=O)=O)cccc2c1 2003729 JMGDYTKDXRQHEE-UHFFFAOYSA-N 222.269 1.069 0 40 BDAB CCCOC(=O)[C@H](Cc1cccs1)C(=O)O 2042522 MVBMORLSBMUUOM-SECBINFHSA-N 242.296 1.945 0 40 BDAB O=C(OCC1CCNCC1)c1ccncc1 42768301 ICLFORLQCFJBHW-UHFFFAOYSA-N 220.272 1.238 0 40 BDAB O=C(OCCC1CCNCC1)c1cccnc1 42769490 MLHVHLFMLOASQU-UHFFFAOYSA-N 234.299 1.628 0 40 BDAB CCCCCCOCCOCCOCCO 4521877 RGICCULPCWNRAB-UHFFFAOYSA-N 234.336 1.609 0 40 BDAB CCOC(=O)N1C=CC(C)=C[C@@H]2CC(=O)N21 6206287 MUPJNKHPWSVXEZ-SECBINFHSA-N 222.244 1.434 0 40 BDAB O=C(COC(=O)c1ccccc1)NC1CCCC1 3228056 RGQUIZWKWRNFPH-UHFFFAOYSA-N 247.294 1.902 0 40 BDAB CCOC(=O)N1CCC[C@@H](C(=O)NC(C)C)C1 44596056 SGGGRRWTUDWVBG-SNVBAGLBSA-N 242.319 1.380 0 40 BDAB COc1cccc(CNCC(=O)N2CCCC2)c1 57551236 MFONWWBCGSVKFN-UHFFFAOYSA-N 248.326 1.407 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2ccc(F)cc2F)C1 62133266 HTRWYTWOBZVCKT-SECBINFHSA-N 241.237 1.871 0 40 BDAB COC[C@H](C)N(C)C(=O)Nc1nncs1 48232011 DNEMISZYHSYYNB-LURJTMIESA-N 230.293 1.037 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)C[C@H]1C=CCC1 45447665 QQXRBHQEWCCXGW-TUAOUCFPSA-N 223.316 1.979 0 40 BDAB Cc1ccccc1C(=O)O[C@@H](C)C(N)=O 3487257 SECWGWXVMCYGPC-QMMMGPOBSA-N 207.229 1.026 0 40 BDAB O=C(NCC1CC1)c1ccc2c(c1)CCO2 29792082 YBKFWBNZGADIDO-UHFFFAOYSA-N 217.268 1.761 0 40 BDAB Cc1cc(N2CC[C@H](O)C2)nc(Cl)n1 61713267 ZUIKZRQFOFCRNI-ZETCQYMHSA-N 213.668 1.009 0 40 BDAB CC(C)c1cc(C(=O)NCCn2ccnc2)n[nH]1 48623916 NGJNJVJBZOIPOH-UHFFFAOYSA-N 247.302 1.160 0 40 BDAB COc1cc(C(=O)N2CC[C@@H](O)C2)ccc1C 61704443 ZDTMOQDQMHYYTN-LLVKDONJSA-N 235.283 1.210 0 40 BDAB O=C(O)CNc1ncnc2sc3c(c12)CCC3 4129584 IYEXPANOSXUHMB-UHFFFAOYSA-N 249.295 1.677 0 40 BDAB OCc1ccc(-c2ccc(CO)cn2)nc1 39208609 DVXJDRMCWWERRO-UHFFFAOYSA-N 216.240 1.128 0 40 BDAB C[C@H](O)C[C@H](C)NC(=O)c1cc(F)cc(F)c1 96008262 BQVUTZLNKCSKIU-YUMQZZPRSA-N 243.253 1.854 0 40 BDAB O[C@@H](CN1CCOCC1)c1ccccc1Cl 19784993 VDLDRJFARRTZIU-LBPRGKRZSA-N 241.718 1.706 0 40 BDAB CCOc1ccc(C2=NO[C@@H](C(=O)O)C2)cc1 20594083 VSNCHCGSZZZQSA-LLVKDONJSA-N 235.239 1.663 0 40 BDAB CC/C=C(\C)C(=O)NCc1c(C)cc(C)[nH]c1=O 96256094 GGHDYJGDVSODLJ-RMKNXTFCSA-N 248.326 1.964 0 40 BDAB Cc1ccc([C@@H]2CNC[C@H]2CO)c(Cl)c1 409423325 PVACWABOXZEMMN-GXSJLCMTSA-N 225.719 1.944 0 40 BDAB O=C(OCn1nnc2ccccc21)c1ccco1 9667819 NBDPJDGJCXJCAB-UHFFFAOYSA-N 243.222 1.839 0 40 BDAB Cc1nc(CSC2=NCCS2)no1 69374737 IRJIBHWRRCPLMW-UHFFFAOYSA-N 215.303 1.714 0 40 BDAB CCCN1C(=O)N/C(=C/c2ccc(O)cc2)C1=O 409236434 GDIDEOQNZGKFGP-DHZHZOJOSA-N 246.266 1.695 0 40 BDAB C[C@@](O)(CSc1cccc(F)c1)C(=O)O 87111817 FXKDJQPJFWKUJT-SNVBAGLBSA-N 230.260 1.753 0 40 BDAB in-vitro Cc1cc(CNC(=O)N(C)[C@H](C)C2CC2)on1 97000134 KZEHPAUMUGDYQO-SECBINFHSA-N 237.303 1.923 0 40 BDAB COc1c(N)cc(Cl)cc1C(=O)N(C)C 84897289 WOGSPEYOXNPBJA-UHFFFAOYSA-N 228.679 1.633 0 40 BDAB in-vitro COc1ccc(CCS(C)(=O)=O)cc1 97139932 CSZRTMJPMFKCDI-UHFFFAOYSA-N 214.286 1.282 0 40 BDAB C=CCCC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 85006749 WLGFLSDIZQDXAE-RKDXNWHRSA-N 211.261 1.322 0 40 BDAB O=C(Cc1ccco1)OCC[C@H]1CCCO1 89794509 XMBDGDUDAWJNTF-SNVBAGLBSA-N 224.256 1.934 0 40 BDAB COc1ccc2c(c1)OCC[C@]21COCCN1 306145849 SJFGPMLWQKBOHC-ZDUSSCGKSA-N 235.283 1.293 0 40 BDAB CC[C@H](C)CC[C@H](O)[C@@H]1C[C@H](CO)OC1=O 28539343 KWEIJKWXQKCOKC-VLEAKVRGSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro O=C(O)c1cc(=O)[nH]c2cc(F)c(F)cc12 62712341 KIOSTGAUQXVHPK-UHFFFAOYSA-N 225.150 1.505 0 40 BDAB O=C(NC[C@H](O)c1ccccc1)c1ccoc1 35119969 RRKNYDKIZDFFJL-LBPRGKRZSA-N 231.251 1.743 0 40 BDAB C[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)O 1529315 AUTOLBMXDDTRRT-HTQZYQBOSA-N 214.265 1.091 0 40 BDAB biogenic,in-vitro CCOC(=O)c1nc(-c2ccco2)[nH]c1N 33435919 ROYHMSHVVUMGSB-UHFFFAOYSA-N 221.216 1.429 0 40 BDAB O=C([C@H]1C[C@@H]1c1cccc(F)c1)N1CCNCC1 38478382 FDIWYIFTXYRORN-OLZOCXBDSA-N 248.301 1.361 0 40 BDAB Cc1nccn1-c1cncc([C@@H]2CCCNC2)n1 72344150 RBXMYSRTWDJWDD-LLVKDONJSA-N 243.314 1.438 0 40 BDAB COc1ccc(C(F)(F)F)cc1C(N)=O 39712969 XYTWILFWSVFPHB-UHFFFAOYSA-N 219.162 1.813 0 40 BDAB C[C@H](c1cnccn1)N1CCC(CN)CC1 70026272 LXRCXECBVRJRIV-SNVBAGLBSA-N 220.320 1.208 0 40 BDAB O=C(NCC1(CCO)CCCC1)NC1CC1 72931496 VFDWNYMUERZHRI-UHFFFAOYSA-N 226.320 1.391 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccc(N)nc1 72212356 XWBVRZVOIZYJJV-JTQLQIEISA-N 205.261 1.347 0 40 BDAB CCC(=O)N1CCC2(CC1)OCCS2 70637179 XKHMUQZNMLHLCG-UHFFFAOYSA-N 215.318 1.479 0 40 BDAB Cc1nccc(N(CCO)Cc2cccnc2)n1 74767184 SKWZHLXBYWAOEI-UHFFFAOYSA-N 244.298 1.179 0 40 BDAB CC(C)n1cc(N)c(OCC(F)F)n1 72339737 QLPGVGTVZAMHFG-UHFFFAOYSA-N 205.208 1.690 0 40 BDAB O=C(NCc1cccs1)NCC1(CO)CC1 49030187 SRCCOWJGOIRQNW-UHFFFAOYSA-N 240.328 1.320 0 40 BDAB Cc1cc(NC(=O)[C@@H]2CCOC2)sn1 176415544 SMTXBVPXSIZLNB-SSDOTTSWSA-N 212.274 1.427 0 40 BDAB OCCCCN(c1ncc(Cl)cn1)C1CC1 85689252 KCNKNFHFLWYKOO-UHFFFAOYSA-N 241.722 1.871 0 40 BDAB CN(CCc1ccncc1)Cc1csnn1 195562034 COPQFYOUOWZSNA-UHFFFAOYSA-N 234.328 1.608 0 40 BDAB O=C(O)c1nc(C(F)(F)F)n2ccncc12 84326741 LPMIFKKHKYRPNV-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB Cn1ncc2c1C[C@H](CCC(=O)O)CC2 82377083 DMBPUINEKKTEFE-QMMMGPOBSA-N 208.261 1.390 0 40 BDAB CCc1nc(C(=O)N2C[C@@H]3CCC[C@H]3C2)c[nH]1 89279836 BCNLJPUECBRNGM-UWVGGRQHSA-N 233.315 1.844 0 40 BDAB C[C@@]1(C(=O)NCc2ncccc2O)C[C@H]1F 335145881 HMDYQAVNHZSTFI-MWLCHTKSSA-N 224.235 1.152 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CNC[C@H]2CF)C1 91304356 DPCBGLHFWLVZCV-SECBINFHSA-N 244.310 1.412 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2cccc(O)c2)n1 95534720 VRURVAHYTDLBFK-JTQLQIEISA-N 232.287 1.833 0 40 BDAB CCc1ccc(CC(=O)NN2CCOCC2)cc1 96435946 OSSHWBIRFFAISX-UHFFFAOYSA-N 248.326 1.155 0 40 BDAB CC1(C)OC(=O)C[C@H]1C(=O)Nc1ccccc1O 96115389 HLJYPMZCICBMLB-QMMMGPOBSA-N 249.266 1.672 0 40 BDAB biogenic CCC[C@H](C)N1C[C@H](C)O[C@@H](COC)C1 249280705 MQHUJUREPHNFRA-SDDRHHMPSA-N 215.337 1.911 0 40 BDAB Cc1nn(C)c(F)c1CNCc1ccco1 256052838 OWKGMFUFGWKRJJ-UHFFFAOYSA-N 223.251 1.750 0 40 BDAB CC(C)N(CCOCCO)[C@H]1C=CCCC1 252510063 ZAYQIRMWSWZDKG-ZDUSSCGKSA-N 227.348 1.814 0 40 BDAB CN(C(=O)Cc1cncnc1)C1CC(C)(C)C1 622696395 JKLBNVOPHHNVOK-UHFFFAOYSA-N 233.315 1.666 0 40 BDAB O=C(O)c1conc1[C@@H](O)c1ccccc1 396137323 CCDDHDNFBNINSM-JTQLQIEISA-N 219.196 1.455 0 40 BDAB CCCC(=O)N1CC2(C[C@@H](OC)CCO2)C1 575402506 BCZFCBGBKTYIHW-JTQLQIEISA-N 227.304 1.193 0 40 BDAB COCC[C@@H]1CCOC12CCN(C(C)=O)CC2 585105342 UKTKOKQPLVFKGR-GFCCVEGCSA-N 241.331 1.441 0 40 BDAB CC(C)Cn1nnnc1-c1ccc(O)cn1 685938423 RIZBAADDHSPQNK-UHFFFAOYSA-N 219.248 1.097 0 40 BDAB O=C(NCc1ccccc1Cl)c1cnn[nH]1 48889083 PHHYHDVLNGLSDL-UHFFFAOYSA-N 236.662 1.388 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](CN)C[C@@H]21 76685752 IFSVNJDRRULWFT-MXWKQRLJSA-N 240.347 1.981 0 40 BDAB Cc1sc(Br)nc1CO 95930438 MQMFHTSXMPGVBI-UHFFFAOYSA-N 208.080 1.706 0 40 BDAB C[C@]1(CO)CCC[C@H]1Nc1ncccn1 96427244 KNLFRABJMLQVAM-MWLCHTKSSA-N 207.277 1.440 0 40 BDAB CN(Cc1ccnn1C)[C@H]1CCSC1 130596768 CTSZRBQXLLKNEL-JTQLQIEISA-N 211.334 1.357 0 40 BDAB COc1cnc(N2C[C@H](C)O[C@H](C)C2)nc1 1889057323 SEZLHNUPYHRXFE-DTORHVGOSA-N 223.276 1.099 0 40 BDAB CSc1nccc(N2C[C@H](C)O[C@H](C)C2)n1 1889059916 PNSCGFJPPPBOFP-DTORHVGOSA-N 239.344 1.812 0 40 BDAB COc1cccc(OCCCC(=O)O)c1 11958845 UHJSBFAGGAXAIU-UHFFFAOYSA-N 210.229 1.939 0 40 BDAB CCNC(=O)Nc1nc(C)c2c(n1)CCCC2=O 13635939 FXEQTEGPJVMIIX-UHFFFAOYSA-N 248.286 1.445 0 40 BDAB Cc1nc(N(C)C)cc([C@]2(C)CCCNC2)n1 205705747 ZEUCCMWPHFWZII-CYBMUJFWSA-N 234.347 1.492 0 40 BDAB C/C=C/[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O 1714772 BSECGQHCZYTZFU-PTYLAXBQSA-N 240.328 1.126 0 40 BDAB CC(C)=CCCNC(=O)N1CCC(CO)CC1 225627971 KCSZYDWJEOJXAG-UHFFFAOYSA-N 240.347 1.757 0 40 BDAB CCCCCNC(=O)c1ccc2[nH]nnc2c1 9378453 ZRXNLVSTDUJPJS-UHFFFAOYSA-N 232.287 1.878 0 40 BDAB CNC(=O)c1ccc(CNC2CC2)cc1 20281294 LMRIAXRUUJHEOL-UHFFFAOYSA-N 204.273 1.298 0 40 BDAB NC[C@H](O)c1ccc(OC(F)(F)F)cc1 20216702 WRLVESWELOBVJS-QMMMGPOBSA-N 221.178 1.577 0 40 BDAB in-vitro CCOC(=O)c1cc(=O)c2c(O)cccc2o1 132951 ORCWNDBOHDDRSM-UHFFFAOYSA-N 234.207 1.675 0 40 BDAB COc1ccc(-n2nc(C(=O)O)nc2C)cc1 21948250 LKHWSFIGCBUXGJ-UHFFFAOYSA-N 233.227 1.283 0 40 BDAB NC(=O)[C@@H]1CCCN1Cc1ccccc1F 61759083 DKVYJNJTTAVPAI-NSHDSACASA-N 222.263 1.275 0 40 BDAB N[C@@H]1COC[C@@H]1Oc1nccc2ccccc12 585651183 AVFJWCLWEBFLJO-NEPJUHHUSA-N 230.267 1.340 0 40 BDAB CN(C)c1nccc(C=O)c1Br 1775973013 BXSKIJFHDVTKTD-UHFFFAOYSA-N 229.077 1.723 0 40 BDAB CCOC(=O)c1cn2ccc(CO)cc2n1 71571820 JILIBEZOCNEXON-UHFFFAOYSA-N 220.228 1.003 0 40 BDAB COCc1n[nH]c(-c2cccc(N)c2)n1 40175817 KYCSASPPOGFMBB-UHFFFAOYSA-N 204.233 1.200 0 40 BDAB CC[C@H](NC(=O)N(C)c1ccccc1)C(=O)O 40530611 PWBIIPKNYXXXOP-JTQLQIEISA-N 236.271 1.696 0 40 BDAB CCOCC(=O)Nc1ccccc1N(C)C 33121973 JSSNFJUZCUGOBG-UHFFFAOYSA-N 222.288 1.728 0 40 BDAB COC(=O)c1cnc(F)c(Br)c1 47202233 CUUXTVUEKYOYNI-UHFFFAOYSA-N 234.024 1.770 0 40 BDAB Cc1ccc(Cn2cc(C(=O)O)cn2)cc1 12357808 HYBRAUPLUXQZEG-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB in-vitro Cc1cc(C(=O)O)n2nc(C)c(Cl)c2n1 12395103 LDHGKDGYGMKXRC-UHFFFAOYSA-N 225.635 1.698 0 40 BDAB in-vitro Cc1cccc([C@@H]2NC(=O)NC2=O)c1C 61569584 WHGQHVIUBPUQLE-VIFPVBQESA-N 204.229 1.184 0 40 BDAB in-vitro CCNc1nc(NCC)nc(N(C#N)CC)n1 270467 UUTIZHIPGGMHDO-UHFFFAOYSA-N 235.295 1.043 0 40 BDAB Cc1ccc(-c2cnn(CCO)c2)cc1 1504534 XIDFIEVUDNVHJZ-UHFFFAOYSA-N 202.257 1.851 0 40 BDAB CCOC(=O)NS(=O)(=O)Nc1ccccc1 1704526 JJNNOOVVEYDNLR-UHFFFAOYSA-N 244.272 1.089 0 40 BDAB O=C(NC1CC1)N1CCCC[C@@H]1CCO 54457528 ZBRTZUSZRGMBKJ-SNVBAGLBSA-N 212.293 1.095 0 40 BDAB O=c1cc(-c2ccccc2)n2ncccc2n1 4137061 QUNPNKKNGCWENR-UHFFFAOYSA-N 223.235 1.757 0 40 BDAB Cc1cc(C)cc(N[C@H]2CC(=O)N(C)C2=O)c1 24045052 UCCYTANHXLXBJM-NSHDSACASA-N 232.283 1.473 0 40 BDAB Cc1nnc(NC(=O)NCc2ccccn2)s1 43412916 JVXISSJUQGDOKL-UHFFFAOYSA-N 249.299 1.563 0 40 BDAB O=C(O)c1ccn(-c2ccc(F)c(F)c2)n1 34957533 KCDDCLQAGDVJID-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB COc1cc(CNC(=O)[C@@H]2C[C@@H]2C)ccn1 26004053 NACNJGXIWIIHJY-WCBMZHEXSA-N 220.272 1.362 0 40 BDAB O=C(O)COc1ccc(Br)cn1 1732258 XJUFARLLBCMIAD-UHFFFAOYSA-N 232.033 1.308 0 40 BDAB Cc1cnc(C(=O)NOCc2ccccc2)cn1 57994049 XRNAVYQRNUACMW-UHFFFAOYSA-N 243.266 1.647 0 40 BDAB Cc1ccnn1CC(=O)N1CCC[C@@H](C)C1 28576413 QHZWUAUNTJDZEZ-SNVBAGLBSA-N 221.304 1.450 0 40 BDAB CONC(=O)c1cccn1Cc1ccccc1 58667188 RUHSKMNHLSWASC-UHFFFAOYSA-N 230.267 1.828 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)OC[C@@H]2C)no1 45524488 QDPCRXVPSCJNTA-IONNQARKSA-N 224.260 1.232 0 40 BDAB C[C@@H]1CN(C(=O)Cc2cccs2)[C@H](C)CO1 45523656 CLWXULGBUUSLIM-NXEZZACHSA-N 239.340 1.926 0 40 BDAB CC(=O)NC12CC3C[C@H](C1)C(=O)[C@H](C3)C2 100069797 DNADEDKIQXROFJ-WDHPUFTPSA-N 207.273 1.270 0 40 BDAB COc1ccc2c(c1)[C@@H]1CCCN[C@H]1CO2 59470874 ODUMGSVRAHLVDM-JQWIXIFHSA-N 219.284 1.923 0 40 BDAB COC(=O)[C@H]1O[C@H]1c1cccc(Cl)c1 59442589 JUQYSXSPQRVQNX-IUCAKERBSA-N 212.632 1.953 0 40 BDAB CCCCNC(=O)c1cnn(C)c1-n1cccc1 29514466 RKJUQFHSXVTHNK-UHFFFAOYSA-N 246.314 1.741 0 40 BDAB O=C(CCn1cccc1)NCCc1ccccn1 73156212 JQBWIYDZDFGKCP-UHFFFAOYSA-N 243.310 1.632 0 40 BDAB CN(C)CCOc1ccccc1/C=C\C(=O)O 11800605 RXWVQTNWESJLRH-FPLPWBNLSA-N 235.283 1.725 0 40 BDAB OC[C@H]1CCCN1C[C@@H]1CCCN1CC1CC1 95418524 CMYSWGZBOWGVBG-UONOGXRCSA-N 238.375 1.318 0 40 BDAB NCc1ccc(OCCN2CCCC2)cc1 11956012 MZTRPMDTKZJSDX-UHFFFAOYSA-N 220.316 1.620 0 40 BDAB in-vitro CN1CCN(C)c2cc(C(=O)O)ccc21 4272167 HFLAPJAHKINQHV-UHFFFAOYSA-N 206.245 1.271 0 40 BDAB O=C(NCC1CC1)c1cccc2[nH]nnc12 96003940 AKXLEFAFYNIDMG-UHFFFAOYSA-N 216.244 1.098 0 40 BDAB O=C(/C=C/c1ccc(Cl)cc1)Nn1cnnc1 6331825 UJQZKLJVMAORDE-ZZXKWVIFSA-N 248.673 1.715 0 40 BDAB Cc1cccc(NC(=O)NC[C@H](C)CO)n1 97142774 QGKMFEGRJSDSLU-QMMMGPOBSA-N 223.276 1.140 0 40 BDAB COC(=O)c1cccc2c1CCCN2C(C)=O 15544390 COTBGAPFMGCLQK-UHFFFAOYSA-N 233.267 1.772 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1ccc(F)cc1 7643230 OOSNHSPJYDZZSX-QMMMGPOBSA-N 238.262 1.080 0 40 BDAB CC(=O)Nc1ccc(OCCC(=O)O)cc1 22219103 RWTUXZCYWHPJDV-UHFFFAOYSA-N 223.228 1.499 0 40 BDAB Cc1nn(C2CCOCC2)c(C)c1C(=O)O 68955590 OXLQZJMKYWSCAN-UHFFFAOYSA-N 224.260 1.550 0 40 BDAB in-vitro O=C(O)c1ncccc1OC1CCOCC1 68955194 JQCZOPKBHZBNKE-UHFFFAOYSA-N 223.228 1.338 0 40 BDAB Cc1nc([C@@H](C)NC(=O)C(C)(C)C)no1 97229147 NDRNMLNMOAWBAI-ZCFIWIBFSA-N 211.265 1.601 0 40 BDAB Cc1nn(C)c(C)c1CNc1cncnc1 82711974 WCXYQLAPTZXYHH-UHFFFAOYSA-N 217.276 1.439 0 40 BDAB O=C(O)[C@H]1CNc2ccc(C(F)(F)F)cc2O1 20357833 SDMGVMKYXXJFLQ-MRVPVSSYSA-N 247.172 1.963 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H](CC(=N)N)C1 95762264 MAYMAMPGPJHZGO-SECBINFHSA-N 241.335 1.960 0 40 BDAB CC(C)CNCc1ccc(OCC(=O)O)cc1 62716796 CNYAHPUQHHYWOE-UHFFFAOYSA-N 237.299 1.896 0 40 BDAB COc1ccc([C@H]2[C@@H](CN)CCN2C)cc1 68592480 LDYZMXLDCPUKFZ-YPMHNXCESA-N 220.316 1.647 0 40 BDAB O=C(O)c1ccc(NC(=O)C2CC2)c(F)c1 63008783 AMOHREYQHUTFGN-UHFFFAOYSA-N 223.203 1.872 0 40 BDAB CCOC(=O)c1cccc(CN(C)CCO)c1 36108832 APGCIFZSWAFVPR-UHFFFAOYSA-N 237.299 1.287 0 40 BDAB CN(CCc1ccncc1)CCC1CCNCC1 38076099 FUYVVEZOKAPUIL-UHFFFAOYSA-N 247.386 1.946 0 40 BDAB C[C@@H]1N[C@H](C(=O)O)C[C@@H]2c3ccccc3N[C@@H]12 3847246 CNOJBKFHSAESSQ-HSDOENETSA-N 232.283 1.399 0 40 BDAB biogenic COC(=O)[C@@H]1Nc2ccccc2C1(C)C 3847656 ZVVLUZYFSYMXPV-JTQLQIEISA-N 205.257 1.931 0 40 BDAB biogenic O=C(O)NC[C@H](O)c1ccccc1Cl 211454347 LBHQHDWMTSQPKV-QMMMGPOBSA-N 215.636 1.641 0 40 BDAB C[C@H]1C[C@H](N)c2ccccc2S1(=O)=O 35752097 ZGKBUKWATUFQGG-CBAPKCEASA-N 211.286 1.252 0 40 BDAB CC[C@H](N[C@@H]1C=C[C@H](CO)C1)c1nccn1C 183576996 DTFDFKYBAIAJLA-TUAOUCFPSA-N 235.331 1.398 0 40 BDAB CN(C)c1cc([C@H]2CCCNC2)ccn1 72344139 SJBZEOCNDLWMEO-NSHDSACASA-N 205.305 1.615 0 40 BDAB C[C@@H](c1ccccn1)N(CCN)C1CC1 79421756 DBWCPHOHJSCLQA-JTQLQIEISA-N 205.305 1.566 0 40 BDAB CN[C@@](C)(C(=O)O)c1ccc(F)c(F)c1 37180512 ZLDWMFNXQDCIHI-SNVBAGLBSA-N 215.199 1.484 0 40 BDAB C[C@@H](N)c1nocc1C(=O)Nc1ccccc1 72208407 NLNZXIPKABXXRO-MRVPVSSYSA-N 231.255 1.947 0 40 BDAB O=c1nc(-c2cccc3cnccc23)cc[nH]1 72207098 CGDDCEZLIODGMP-UHFFFAOYSA-N 223.235 1.985 0 40 BDAB COCCc1nc(N)cc(Nc2ccccc2)n1 49467680 QQJHMSNUSMKNPS-UHFFFAOYSA-N 244.298 1.991 0 40 BDAB COc1ccc(C[C@H]2CNCCOC2)cc1 71523000 ZWUJANFENHKFNM-LBPRGKRZSA-N 221.300 1.474 0 40 BDAB CC(=O)c1n[nH]c2c(-c3ccccc3)cnn12 40164002 QEUBYIZUYQNHGI-UHFFFAOYSA-N 226.239 1.927 0 40 BDAB Cc1ccc(CC(=O)N2CCC[C@@H](N)C2)cc1 41028156 FHWGIQIDINIGJI-CYBMUJFWSA-N 232.327 1.487 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2ccccc2F)C1 225608939 XTRXJCILCOVILR-ONGXEEELSA-N 209.264 1.463 0 40 BDAB COc1ccc([C@@H]2OC(=O)C[C@@H]2C(=O)O)cc1 85394629 FFHYXNPAYFXRCN-ONGXEEELSA-N 236.223 1.384 0 40 BDAB COc1ccc2c(c1)O[C@@]1(C(=O)O)C[C@H]1C2=O 85392645 SXCXUYLCCUAHIE-UFBFGSQYSA-N 234.207 1.114 0 40 BDAB CC(C)(C)C(=O)OCSc1nnc[nH]1 195578382 YGTJWDFLCKKQCF-UHFFFAOYSA-N 215.278 1.444 0 40 BDAB Nc1cc(C(=O)NCCCc2ccccc2)[nH]n1 80635760 HQOJTKUCLIOBGN-UHFFFAOYSA-N 244.298 1.355 0 40 BDAB Cn1ccnc(NC(=O)CC2=CCCCC2)c1=O 85731994 UYIJPLXZHDRILW-UHFFFAOYSA-N 247.298 1.609 0 40 BDAB CNC(=O)Cn1ccc(=O)c2cc(C)ccc21 225742747 NJTTUSUHOBETBS-UHFFFAOYSA-N 230.267 1.056 0 40 BDAB CCCN(CCC)C(=O)c1cnn(C)c1N 133929631 DRTGTCGHHVKTEL-UHFFFAOYSA-N 224.308 1.265 0 40 BDAB COc1cccc2c1NC[C@H](C(=O)O)C2 82378171 OUXJNEDFSALDFX-MRVPVSSYSA-N 207.229 1.364 0 40 BDAB CN(CC[C@@H]1CCNC1)C(=O)OC(C)(C)C 199825975 ZOIYJRFJBWHNPE-JTQLQIEISA-N 228.336 1.853 0 40 BDAB CCOC(=O)c1nc(Br)cn1C 95642646 CWCKOQOIVGTJNM-UHFFFAOYSA-N 233.065 1.359 0 40 BDAB C1CO[C@@H]2CCNC[C@]2(COCC2CC2)C1 96039923 DTKGAAOGOXOWRT-OLZOCXBDSA-N 225.332 1.572 0 40 BDAB CC(C)Cc1n[nH]c(NC(=O)c2cccnc2)n1 95476885 SXRGKIVKQVZKST-UHFFFAOYSA-N 245.286 1.651 0 40 BDAB CC(C)COc1c(Cl)c(C(=O)O)nn1C 96510761 ZWHCJFZUKIEUBC-UHFFFAOYSA-N 232.667 1.807 0 40 BDAB Cc1cnc(CO)c(C)c1Br 95935541 QGIYYKAVFCPEGC-UHFFFAOYSA-N 216.078 1.953 0 40 BDAB Cc1cncc(Br)c1C(=O)O 98096390 LFQQFLOPJZOQEC-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB Cn1cccc1C(=O)N1CC[C@H](c2ccn[nH]2)C1 257301333 RXZWIDOXHAPMQS-JTQLQIEISA-N 244.298 1.378 0 40 BDAB CCn1ncc2c1C[C@H](C(=N)N)CCC2 575422205 ALFFWJZUTZGAMW-MRVPVSSYSA-N 206.293 1.334 0 40 BDAB CO[C@@H]1C[C@H]1C(=O)Nc1cc(C)c(C)c(O)c1 829361437 QQBLCEBXIQVDOU-ZYHUDNBSSA-N 235.283 1.982 0 40 BDAB O=C(O)C1(O)CCC(OC(F)(F)F)CC1 953107944 DARDLEGGQMGUEF-UHFFFAOYSA-N 228.166 1.281 0 40 BDAB C=CC(=O)OCCCOCCCOC(=O)C=C 44069451 KEPGNQLKWDULGD-UHFFFAOYSA-N 242.271 1.242 0 40 BDAB CCOC(=O)C(F)(F)[C@H](O)c1ccccc1 38293927 OYRPSENEIFZNIS-SECBINFHSA-N 230.210 1.918 0 40 BDAB in-vitro O=C(N[C@H]1CCc2ccccc21)c1cc[nH]n1 78920839 DGPGISUMRPNSDC-NSHDSACASA-N 227.267 1.827 0 40 BDAB CCCOC(=O)[C@@H](C)n1c(C)cc(O)cc1=O 79112167 HZMRDMCJRSNTJK-SECBINFHSA-N 239.271 1.377 0 40 BDAB COc1ccc(C)cc1C[C@@H](C(=O)O)N(C)C 84535327 LLDXVGIQVHFOLP-NSHDSACASA-N 237.299 1.561 0 40 BDAB CCOC(=O)Cc1nccnc1Cl 95761853 NIARWAKHCDJUDZ-UHFFFAOYSA-N 200.625 1.236 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@]21CO 642879995 ITRGGDHJGGBFKV-SKDRFNHKSA-N 227.304 1.768 0 40 BDAB C[C@H]1NC(=S)N(c2cccc(O)c2)C1=O 12971532 OYEDFWAOVAJOFM-ZCFIWIBFSA-N 222.269 1.002 0 40 BDAB Nc1cc(-c2ccc(-n3ccnc3)cc2)[nH]n1 258623867 ZVSBAVVYJKELHM-UHFFFAOYSA-N 225.255 1.845 0 40 BDAB O=C(Cn1cc(-c2ccccc2)cn1)NC1CC1 67711834 JABGZHRGWRJLII-UHFFFAOYSA-N 241.294 1.829 0 40 BDAB Cc1cc(NC(=O)/C=C/c2ccco2)n(C)n1 40030709 RMMDSFFBHGQFRG-AATRIKPKSA-N 231.255 1.973 0 40 BDAB Oc1nncc2cn(-c3ccccc3)nc12 20272329 DFBBAANEEGYHJD-UHFFFAOYSA-N 212.212 1.521 0 40 BDAB in-vitro C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O 20223419 KZZZLACPRLEARL-SSDOTTSWSA-N 246.259 1.320 0 40 BDAB in-vitro CC[C@H](Sc1nncn1C(C)C)C(=O)OC 40477434 PMAFJIJQQNGPGW-QMMMGPOBSA-N 243.332 1.903 0 40 BDAB O=C(NCCC(=O)N1CCCC1)c1ccco1 40459362 BXXMRCBHNFDSPW-UHFFFAOYSA-N 236.271 1.022 0 40 BDAB CN(C)C[P@](=O)(O)C1Cc2ccccc2C1 20440742 BQSQZYAXYYIRIM-UHFFFAOYSA-N 239.255 1.943 0 40 BDAB COc1ccc(Br)cc1CCN 404234 VYKUQILPLBAETB-UHFFFAOYSA-N 230.105 1.959 0 40 BDAB in-vitro COC(=O)N1CC[C@H](Nc2ccccn2)C1 78408670 VJQBCOMRWRXDSZ-VIFPVBQESA-N 221.260 1.334 0 40 BDAB Cc1ccc(C)c(CC(=O)NCCNC2CC2)c1 54265366 OUXYJQIGGDVGNW-UHFFFAOYSA-N 246.354 1.714 0 40 BDAB COc1cccc(NC(=S)NC(C)=O)c1 1480409 UZIDHSCXPXDMRN-UHFFFAOYSA-N 224.285 1.528 0 40 BDAB Cc1cnc2c(N)nc(-c3ccccc3)nc2n1 1556783 WBUJYHZGTZHBBY-UHFFFAOYSA-N 237.266 1.977 0 40 BDAB CCN(CC)CC[C@@H](CN(C)C)[C@H](C)O 1717657 LOIMWVSZLNMMQJ-RYUDHWBXSA-N 216.369 1.277 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@H](C(=O)O)C2)s1 62117482 XALCIGRXYNVNSE-MRVPVSSYSA-N 239.296 1.603 0 40 BDAB Cc1ccccc1NC(=O)CN1CCCC1=O 7914814 AFSCCXCPGWDIGA-UHFFFAOYSA-N 232.283 1.556 0 40 BDAB O=C(COC(=O)C1CCOCC1)c1ccc[nH]1 24935479 QBVDQXMGOYCTQL-UHFFFAOYSA-N 237.255 1.167 0 40 BDAB O=C(O)CCCN1C(=S)CSC1=S 12505496 VBPOMYQMXTULDC-UHFFFAOYSA-N 235.355 1.512 0 40 BDAB Cc1nnc(SC[C@H]2CCCNC2)s1 43471780 PKKZEGKPROCHTQ-QMMMGPOBSA-N 229.374 1.938 0 40 BDAB COC(=O)c1cc(Cl)ccc1OCC(=O)O 1619275 KUZFHQSJZHIUHV-UHFFFAOYSA-N 244.630 1.590 0 40 BDAB Oc1cc(C2CCOCC2)nc(C2CC2)n1 309362065 YCZXUONOAYBANC-UHFFFAOYSA-N 220.272 1.954 0 40 BDAB CC(C)(C)NC(=O)COc1cccc(N)c1 21959805 XDYUOFIOWLYELW-UHFFFAOYSA-N 222.288 1.562 0 40 BDAB Nc1nc(Cl)cc(NCc2ccncc2)n1 59916518 IDZIUKWJWLGZPG-UHFFFAOYSA-N 235.678 1.719 0 40 BDAB CN(CCCCNC(=N)N)c1ccccc1 58304787 SBUOJHJFCWVULL-UHFFFAOYSA-N 220.320 1.386 0 40 BDAB COCCCNC[C@H](O)c1ccccc1 3318510 ALXODZXLSJFYNI-LBPRGKRZSA-N 209.289 1.346 0 40 BDAB CC(C)[C@@H](C)NC(=O)CNC(=O)c1ccoc1 36391366 OCRSQBJPJRYGLA-SECBINFHSA-N 238.287 1.170 0 40 BDAB C=CC(=O)N1CCN(C)C[C@H]1c1ccccc1 36334163 RDNPZMSZJDJSTB-ZDUSSCGKSA-N 230.311 1.688 0 40 BDAB COCC(=O)NCc1cccnc1OC(C)C 48304319 AASZWYLKUZWIHR-UHFFFAOYSA-N 238.287 1.131 0 40 BDAB CCN(CC)S(=O)(=O)c1ccc(O)c(N)c1 3885409 RTALNXDPLAIQCQ-UHFFFAOYSA-N 244.316 1.005 0 40 BDAB CC(=O)NC1CCN(c2cccc(C)n2)CC1 39341962 PMTGTBYLXXKGLO-UHFFFAOYSA-N 233.315 1.495 0 40 BDAB Cc1cc(S[C@@H](C)C(N)=O)nc(C(C)C)n1 9112420 OETDECQBADTCTL-QMMMGPOBSA-N 239.344 1.874 0 40 BDAB Clc1ncn(CCN2CCCCC2)n1 96113695 DMGUFKDDHDGTEQ-UHFFFAOYSA-N 214.700 1.417 0 40 BDAB CC[C@H]1CCCN1C(=O)[C@H]1CCCN1C(C)=O 80118855 PNCJKTRJUZUFJU-NWDGAFQWSA-N 238.331 1.398 0 40 BDAB CC(C)[C@](C)(N)CNC(=O)OC(C)(C)C 68591713 MXRCYWDIHPLOMW-LLVKDONJSA-N 216.325 1.885 0 40 BDAB in-vitro CC(C)(NC(=O)C1CCC1)C(C)(C)C(=O)O 83643882 KKYFNKYLTQMAKH-UHFFFAOYSA-N 227.304 1.792 0 40 BDAB COC[C@H](O)CN(C)Cc1c(C)cccc1C 96424648 KLMZJUMJCDFJGR-CYBMUJFWSA-N 237.343 1.743 0 40 BDAB C[C@H](CCC(=O)O)NC(=O)c1ccncc1 69837748 VPPYZVVHHZYSBU-MRVPVSSYSA-N 222.244 1.065 0 40 BDAB Cc1occc1C(=O)N[C@@](C)(CO)C1CC1 84041826 IOKMCMUOCBHPHV-LBPRGKRZSA-N 223.272 1.479 0 40 BDAB CCCC(=O)NCC(=O)OC[C@H]1C[C@H]1C 84739866 CVJUPSYHJGZBGP-RKDXNWHRSA-N 213.277 1.102 0 40 BDAB O=C1COc2cc(NCc3cc[nH]n3)ccc2N1 97113779 JTEVMRPGONLLSL-UHFFFAOYSA-N 244.254 1.353 0 40 BDAB CN1CCC[C@]1(CCCc1ccncc1)C(=O)O 72343794 RFIXBJZNDINKSB-CQSZACIVSA-N 248.326 1.953 0 40 BDAB O=C(O)c1ccccc1-c1nnc(=S)[nH]c1O 33680007 LXHNSUNZVKHOSY-UHFFFAOYSA-N 249.251 1.605 0 40 BDAB Cc1cc(CNC(=O)OC(C)(C)C)cnc1N 72222037 XANSLQUEKNNFFN-UHFFFAOYSA-N 237.303 1.997 0 40 BDAB O=C(c1cccs1)N1CC[C@]2(CCNC2)C1 33426514 BROUBNXQQQIFHE-LBPRGKRZSA-N 236.340 1.574 0 40 BDAB O=C(Nc1ccc(Cl)cn1)c1ccc[n+]([O-])c1 46085501 KDMOBWRWQMCWBO-UHFFFAOYSA-N 249.657 1.621 0 40 BDAB CC1(C)NCCN(c2ccc(F)cc2)C1=O 84496616 CLLYMBGVWOUTQJ-UHFFFAOYSA-N 222.263 1.541 0 40 BDAB CCOC(=N)c1ccc(C(=O)O)c(F)c1 199561370 MWDKDWQDPDEWHM-UHFFFAOYSA-N 211.192 1.886 0 40 BDAB OCc1ccc(Cl)nc1Br 82046741 CUVPULOYOCRYDC-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB Cc1c(I)ncn1C 139849771 WDPJVNGJZNQGRF-UHFFFAOYSA-N 222.029 1.333 0 40 BDAB COC(=O)c1ccc(O)c(OCC2CC2)c1 91301389 JDFVSSCQAPWJEQ-UHFFFAOYSA-N 222.240 1.968 0 40 BDAB C[C@@H]1CCc2nn3cc[nH]c(=O)c3c2C1 96516330 PEBKSQWNGGYTHX-SSDOTTSWSA-N 203.245 1.147 0 40 BDAB Cc1ccnc([C@H]2CCN(c3cncnc3)C2)n1 257291804 QIQQPIRPYXUJNL-NSHDSACASA-N 241.298 1.569 0 40 BDAB Cc1nn(C)c(F)c1CNc1cc(C)n(C)n1 256052204 MIGMZHXMXOYVJI-UHFFFAOYSA-N 237.282 1.522 0 40 BDAB O=S(=O)(CCO)c1cc(F)cc(Cl)c1 604941658 ZWCYGPBVJIJNAI-UHFFFAOYSA-N 238.667 1.245 0 40 BDAB c1nc(N2C3CCC2CC3)c2nc[nH]c2n1 1153600193 XKQRCRVTZXYTJW-UHFFFAOYSA-N 215.260 1.484 0 40 BDAB Cc1ccc(OCCN(C)[C@H](C)C(N)=O)cc1 16421892 LHVMDJZHTBIDLP-LLVKDONJSA-N 236.315 1.179 0 40 BDAB COC[C@H](C)NCC1(O)CCCCC1 37875103 VIYOIQRQKUIDAN-JTQLQIEISA-N 201.310 1.306 0 40 BDAB COc1ncccc1CNC[C@H]1CCC=CO1 50269133 UFPRFTQZCBROJD-GFCCVEGCSA-N 234.299 1.873 0 40 BDAB Cc1ccc(CN2C[C@H](CN)CC2=O)cc1C 77364361 VJZYBQZJBRDJDD-ZDUSSCGKSA-N 232.327 1.611 0 40 BDAB Brc1cnc(-c2ncon2)nc1 585143070 YSSRPBFOFUEZOB-UHFFFAOYSA-N 227.021 1.289 0 40 BDAB Cn1cnc(CNC2(C)CC(F)(F)C2)c1 720926447 CCZGCPQVYYBHNO-UHFFFAOYSA-N 215.247 1.698 0 40 BDAB CC(C)[C@H]1N[C@H](C(=O)O)C(C)(C)S1 1710263 JLLDUMMFTKVTLS-RQJHMYQMSA-N 203.307 1.537 0 40 BDAB in-vitro COCCOCCOCCC(=O)OC(C)(C)C 146681444 CTECCIYKQSINBP-UHFFFAOYSA-N 248.319 1.398 0 40 BDAB O[C@H](CNCc1ccccn1)c1ccccc1 13140308 GGLNJIYDKMKAMP-CQSZACIVSA-N 228.295 1.905 0 40 BDAB CCCCS(=O)(=O)NCc1ccnn1CC 14239329 NNAOIGVZHSIJNO-UHFFFAOYSA-N 245.348 1.123 0 40 BDAB NCc1ccc(N2CCCC[C@@H]2CCO)nc1 19257590 FBNWJFRXSWNVFP-GFCCVEGCSA-N 235.331 1.282 0 40 BDAB C=Cc1ccccc1NC(=O)/C=C/C(=O)O 1671524 QMTYSAGVBYXBSG-BQYQJAHWSA-N 217.224 1.909 0 40 BDAB Cc1ccc2o/c(=N\O)c(C(N)=O)cc2c1 20849181 VFEOFZSPIMVOJP-QBFSEMIESA-N 218.212 1.130 0 40 BDAB COCCNC(=S)NCCc1cccs1 16972944 ACMZJSNDWAGNDW-UHFFFAOYSA-N 244.385 1.401 0 40 BDAB COC(=O)[C@@H](C)OC(=O)c1ccccc1 36518889 VKVAQLXICZIQHR-MRVPVSSYSA-N 208.213 1.405 0 40 BDAB Fc1cnc(OC2CCSCC2)nc1 585652289 WXUZCWWWYVMKIB-UHFFFAOYSA-N 214.265 1.890 0 40 BDAB Cc1cccc(NC(=O)NN2CCOCC2)c1 9875903 NJEDAGDOPKGIPG-UHFFFAOYSA-N 235.287 1.364 0 40 BDAB O[C@@H]1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 100645497 NERPUNDHAOPKPP-ITGUQSILSA-N 203.285 1.499 0 40 BDAB O=S(=O)(Nc1cccc(O)c1)N1CCCC1 20256179 MZDNTEWGJJJADO-UHFFFAOYSA-N 242.300 1.145 0 40 BDAB O=C1NC(=O)C2(CCC(c3ccccc3)CC2)N1 20281987 XZICMHSYLIZUJO-UHFFFAOYSA-N 244.294 1.922 0 40 BDAB in-vitro Fc1cccc(OC[C@@H]2NCCS2)c1 20444967 ZQBBRHDXJIZLDR-SNVBAGLBSA-N 213.277 1.867 0 40 BDAB c1ccc(C2=N[C@H]3CSC[C@H]3O2)cc1 518447 CGYFXQUFPOYHHK-VHSXEESVSA-N 205.282 1.947 0 40 BDAB COCCC(=O)N1CCC[C@H](CCC(=O)O)C1 53730996 CHMDQPDOUBUAOY-SNVBAGLBSA-N 243.303 1.126 0 40 BDAB CC(C)NC(=O)c1cccc(C(=O)NC(C)C)c1 29543 QZTXLBWZWNPDSI-UHFFFAOYSA-N 248.326 1.963 0 40 BDAB COc1cc(NC(=O)Cc2cccs2)ncn1 77198707 KNQQVTBHFLQPSB-UHFFFAOYSA-N 249.295 1.728 0 40 BDAB Cc1cccc(N2NC(C)(C)NC2=S)c1 1443478 UTFOCDVQDZKSLU-UHFFFAOYSA-N 221.329 1.930 0 40 BDAB CCOC(=O)c1nnsc1-c1csnn1 1680568 GMYAEVYLQQSPEZ-UHFFFAOYSA-N 242.285 1.233 0 40 BDAB COC(=O)[C@@H]1O[C@H]1c1ccc2c(c1)OCO2 1699604 NWSJMUCMPCFBOB-VHSXEESVSA-N 222.196 1.028 0 40 BDAB C=CC(=O)OCCN1C(=O)c2ccccc2C1=O 2571897 VYIBURQFIHVDTA-UHFFFAOYSA-N 245.234 1.012 0 40 BDAB CN(C)C(=O)Cc1cccc2cccnc12 42751815 WXXGJASUQUOKPZ-UHFFFAOYSA-N 214.268 1.866 0 40 BDAB CSc1nc(N(C)C)c2[nH]c(C)nc2n1 4429602 HMEMWRFJLWMYJE-UHFFFAOYSA-N 223.305 1.449 0 40 BDAB CCOC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 4918951 JTBHBFGHWBSLFU-LDYMZIIASA-N 222.240 1.778 0 40 BDAB C[C@@]1(O)CCN2C(=O)CCc3cccc1c32 4975480 FHMNDLFMEHZYLO-CYBMUJFWSA-N 217.268 1.577 0 40 BDAB in-vitro COc1ccc([C@@H]2SCCNC2=O)cc1 61997520 JHLKRYQVMUSOSN-JTQLQIEISA-N 223.297 1.599 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H]1C(=O)C2 102145476 TZFSRKZPRIJHFU-RKDXNWHRSA-N 225.288 1.975 0 40 BDAB C[C@@H](CC1CC1)NC(=O)N[C@@](C)(CO)C1CC1 95966591 RQNICYWMEJQLLF-ZANVPECISA-N 240.347 1.635 0 40 BDAB CC(C)CNc1ncc(/C=C/C(=O)O)cn1 8730917 ZDCUBDGHEMAUPS-ONEGZZNKSA-N 221.260 1.642 0 40 BDAB COC(=O)CCn1cnc2ccsc2c1=O 26020849 GYMQROFYHKPUGA-UHFFFAOYSA-N 238.268 1.021 0 40 BDAB COc1ccc(C(=O)N2CCNC[C@@H]2C)cc1 54370290 DWEBWKFKBHWWQM-JTQLQIEISA-N 234.299 1.129 0 40 BDAB CS(=O)(=O)c1ccc(CN)cc1Cl 44547479 IDQMKBAXWFGABD-UHFFFAOYSA-N 219.693 1.202 0 40 BDAB in-vitro CCn1nnnc1SCCOCCC(C)C 58157176 TUHVGNMGGJEZFP-UHFFFAOYSA-N 244.364 1.848 0 40 BDAB Cc1nonc1NC(=O)c1cc(F)cc(F)c1 58504250 PGXUDHBGMUBFHB-UHFFFAOYSA-N 239.181 1.909 0 40 BDAB COCCNC(=O)c1ccc(CSC)cc1 36398398 MGYUOXFKLKOFTH-UHFFFAOYSA-N 239.340 1.926 0 40 BDAB CCC[C@@H](C)C(=O)NCC(=O)OCC 2735075 ZTNMJZMFUHKGFY-MRVPVSSYSA-N 201.266 1.102 0 40 BDAB CCOC(=O)c1nc2c([nH]1)CC(C)(C)CC2=O 22126542 VMAMNJHLTNLPDT-UHFFFAOYSA-N 236.271 1.742 0 40 BDAB CC[C@H](C)NC(=O)c1cccnc1OC 12977635 OLQJYPVQLXXKOX-QMMMGPOBSA-N 208.261 1.619 0 40 BDAB Cc1ccc(Cc2noc(C3CNC3)n2)cc1 48981081 DFGNGGGAXRUMCG-UHFFFAOYSA-N 229.283 1.656 0 40 BDAB CC[C@H](NC(=O)c1ccc(O)nn1)C(C)C 48977569 LNXRDRPFJNORQV-QMMMGPOBSA-N 223.276 1.347 0 40 BDAB Cn1nc2c(c1NC(=O)c1cccnc1)CCC2 49425705 VVPSWVAHTGTSAG-UHFFFAOYSA-N 242.282 1.556 0 40 BDAB CC[C@@H](NC(=O)c1ccccc1)C(=O)O 4201349 OACIMSFRSUBGQU-SECBINFHSA-N 207.229 1.280 0 40 BDAB O=C1C[C@@H]2Sc3ccccc3N=C2N1CCO 6243603 MPTCEVNFYCTGMT-JTQLQIEISA-N 248.307 1.416 0 40 BDAB C[C@H](CC(=O)O)CC(=O)Nc1cccnc1 4675875 AMJTXOKTLVJSQV-QMMMGPOBSA-N 222.244 1.521 0 40 BDAB CC[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)C1CCC1 66646074 BVKHLXRVODHKMQ-NXEZZACHSA-N 240.347 1.548 0 40 BDAB CC(=O)C[C@@]1(O)C(=O)Nc2c(C)cccc21 4987952 VAYFBRNVTBXACL-LBPRGKRZSA-N 219.240 1.114 0 40 BDAB CCNC(=O)COc1cccc2c1OC(C)(C)C2 7453239 QSOKVHVUZMJEBC-UHFFFAOYSA-N 249.310 1.915 0 40 BDAB CCO[C@H]1C[C@@H](NC(=O)NC2CC2)C12CCC2 80568058 WASREXXQPNTLIH-MNOVXSKESA-N 238.331 1.796 0 40 BDAB CN(CCCC(=O)O)C(=O)C1C(C)(C)C1(C)C 91481861 NSPNPJVGLCGBSL-UHFFFAOYSA-N 241.331 1.992 0 40 BDAB CS(=O)(=O)N(CC1CCCCC1)C1CC1 70263836 AYEWWFNIABCUGT-UHFFFAOYSA-N 231.361 1.991 0 40 BDAB Cc1ccc(CCN2CC[C@@H](CO)C2)cc1 95430700 GTXCAYCQDFHSFX-CQSZACIVSA-N 219.328 1.852 0 40 BDAB CC1CCN(c2cnc(C(=O)O)cn2)CC1 70582402 JFQPKJFBSFGAJT-UHFFFAOYSA-N 221.260 1.411 0 40 BDAB CC(C)C[C@H](CN)CC(=O)OC[C@@H]1CCOC1 88273546 KCPNATFHWIZSBD-NEPJUHHUSA-N 243.347 1.577 0 40 BDAB COc1cc(NC(=O)c2ccc(C)nc2)ncn1 97021269 WRCYBWQHOUWRIV-UHFFFAOYSA-N 244.254 1.441 0 40 BDAB CC(=O)c1ccc(C(=O)NCCC(=O)O)cc1 95969653 XCBIELLINBYTSD-UHFFFAOYSA-N 235.239 1.094 0 40 BDAB CC(C)OCCCC(=O)N1CC[C@@H](CO)C1 97107487 DLMMMEWTTDCSCZ-LLVKDONJSA-N 229.320 1.032 0 40 BDAB CSCC(=O)Nc1nc2c(s1)COCC2 75443221 ONBCNJACHAFUKH-UHFFFAOYSA-N 244.341 1.517 0 40 BDAB CC[C@](C)(NC[C@@H]1CCCO1)C(=O)O 22122887 VYMITRBMVSPODX-WPRPVWTQSA-N 201.266 1.008 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)NCc1ccncc1 61721396 YRNSPZWKVFXLAP-VHSXEESVSA-N 248.282 1.055 0 40 BDAB C[C@@H]1CN(C(N)=O)N(c2ccccc2)C1 3160835 JJTXONXHEQDGFP-VIFPVBQESA-N 205.261 1.438 0 40 BDAB biogenic CNC(=O)[C@H]1[C@H]2c3cccc(Cl)c3C[C@H]21 527531981 FONBVIVWVFQIFU-DVVUODLYSA-N 221.687 1.972 0 40 BDAB COC(=O)c1cn(Cc2ccc(F)cc2)nc1N 408715915 GRJUQHYMQOXIBN-UHFFFAOYSA-N 249.245 1.439 0 40 BDAB Cc1nn(C)c(C)c1CN1C[C@H](C)[C@H]1C 521394288 ZQMMMENRIXSWFQ-WCBMZHEXSA-N 207.321 1.877 0 40 BDAB C[C@H]1COCCN1C(=O)C[C@H](N)c1ccccc1 35776551 JZBDSRKPLBFWNK-AAEUAGOBSA-N 248.326 1.324 0 40 BDAB COc1cccc([C@@H]2C[C@H]2CO)c1OC 70453267 MBOYJPZDIKHDHY-WCBMZHEXSA-N 208.257 1.800 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](CN)[C@@H]1c1ccccc1 218026154 MAIWNDTZASVJOM-SDDRHHMPSA-N 239.340 1.162 0 40 BDAB COC(=O)c1cnc(N2CCOCC2)cc1C 72223543 AXOJVQTWGMNDNM-UHFFFAOYSA-N 236.271 1.013 0 40 BDAB CCSC1=NC(=O)[C@H](CC(=O)O)S1 34927044 YTOGGNPWISOTTN-BYPYZUCNSA-N 219.287 1.212 0 40 BDAB O=C(O)c1ccn(-c2cc(F)cc(F)c2)n1 34957525 KZECBNPKDMPAEC-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB c1cc(-c2noc([C@@H]3CCCO3)n2)ccn1 74456207 DEHFPDPPRHTAOG-VIFPVBQESA-N 217.228 1.983 0 40 BDAB O=C(O)c1cnn(-c2ccccc2)c1C(=O)O 34327203 GIFDWTQSDRMLQA-UHFFFAOYSA-N 232.195 1.269 0 40 BDAB CC[C@@H](NC(=O)c1cnn[nH]1)c1cccs1 48941633 GYLYOAHJFXRBHW-SSDOTTSWSA-N 236.300 1.747 0 40 BDAB CCCN1CCc2nc(S)ncc2C1 49474155 QHXZUUZGQZBNCK-UHFFFAOYSA-N 209.318 1.533 0 40 BDAB CCn1ncc2c1N[C@@H](C)C[C@H]2C(=O)OC 225812808 XWVMRHPWSOGOLT-JGVFFNPUSA-N 223.276 1.364 0 40 BDAB Cc1ccccc1C[C@]1(O)CCNC[C@@H]1C 229556017 ZQKNUFFMYULABB-GXTWGEPZSA-N 219.328 1.898 0 40 BDAB COc1ncc(C(=O)NCc2ccccc2)cn1 49403146 RXDKKBXOJNAXGL-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB CN(CC[C@H]1CCCNC1)CC1CCOCC1 42783388 BABQSLBBCKVSAV-CYBMUJFWSA-N 240.391 1.735 0 40 BDAB Clc1ccccc1CN1C[C@@H]2C[C@H]1CN2 95864386 RUCVFCCPYNTBEC-QWRGUYRKSA-N 222.719 1.886 0 40 BDAB COC(=O)[C@@]1(C)Cc2ccccc2[C@@H]1O 144036702 FBXSTBXIHIAUMR-JQWIXIFHSA-N 206.241 1.455 0 40 BDAB CCc1cc(N2CC[C@H](N)C2)nc(C2CC2)n1 96516989 ZJNBFODVSDFLOJ-JTQLQIEISA-N 232.331 1.454 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2CCNC[C@H]21 95626828 MHHNVRRIANKNON-CHWSQXEVSA-N 246.310 1.617 0 40 BDAB c1cncc(N2CCOC[C@]3(CCCNC3)C2)c1 96229350 LWNJLCUTZIXQRF-AWEZNQCLSA-N 247.342 1.288 0 40 BDAB Cc1ccc2[nH]/c(=N\C(=O)CCC(=O)O)[nH]c2c1 95532144 PIGHZIJPHSPXRH-UHFFFAOYSA-N 247.254 1.097 0 40 BDAB C[C@@H]1CN(CC(F)(F)F)CC[S@](=O)C1 335697650 WCPJJPRVPTXSOE-UOWDBTKRSA-N 229.267 1.249 0 40 BDAB COC(=O)C(=O)c1cc(F)cc(F)c1 95729549 NDKCDEFMQNHCBB-UHFFFAOYSA-N 200.140 1.321 0 40 BDAB N[C@H]1CC[C@H](Nc2ccc(Cl)nn2)CC1 242688671 VWKHQLGXGDQVBJ-ZKCHVHJHSA-N 226.711 1.812 0 40 BDAB COc1nn(C)cc1NCc1cccc(O)c1 256051659 KBFOUHOVKYWHLR-UHFFFAOYSA-N 233.271 1.746 0 40 BDAB CO[C@H]1C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2C1 257270302 MTPSCLGNBTYVMI-ITGUQSILSA-N 246.310 1.579 0 40 BDAB c1c[nH]c(CN2CCC[C@@H](Cc3cc[nH]n3)C2)n1 257250033 JKSMQFPVMXFBPS-NSHDSACASA-N 245.330 1.588 0 40 BDAB O=C(NCCc1ccsc1)N1CCNC1=O 96120201 KSIWHWWWYWWIPL-UHFFFAOYSA-N 239.300 1.025 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)C1(F)CC1)C2 575402397 CFPUBYWGLIVPNC-QMMMGPOBSA-N 245.319 1.221 0 40 BDAB COCCN1CCC[C@H]1c1ccnc(C)n1 72381560 WLJSFOMKNTYDTC-LBPRGKRZSA-N 221.304 1.568 0 40 BDAB CC(C)SCC(=O)NC[C@@H]1CCCO1 40069954 YFWCKDOMMJCXHW-VIFPVBQESA-N 217.334 1.423 0 40 BDAB Cc1ccccc1CN1CCNC(=O)[C@@H]1C 60377412 GMQMMMFEVCZTET-NSHDSACASA-N 218.300 1.315 0 40 BDAB c1cc2nc(NC[C@@H]3CCCO3)ccn2n1 169237647 NXLYYRFHQWVBAG-VIFPVBQESA-N 218.260 1.320 0 40 BDAB O=C(Nc1ccc(Cc2nnn[nH]2)cc1)C1CC1 95233995 VHIKBTJRXQGOAE-UHFFFAOYSA-N 243.270 1.139 0 40 BDAB Cc1ccoc1C(=O)N[C@@H](C)Cn1ccnc1 42513585 QGCAZZYFFPFLAE-JTQLQIEISA-N 233.271 1.603 0 40 BDAB CCOc1cc(N[C@@H](C)[C@H]2CCOC2)ncn1 97095806 YGZFPPBIYUXFRR-UWVGGRQHSA-N 237.303 1.712 0 40 BDAB CCOC(=O)[C@H](C)C(OCC)OCC 4577443 OWPLJDFJJDEKQA-QMMMGPOBSA-N 204.266 1.585 0 40 BDAB COC(=O)[C@H](C)N[C@H]1CSC1(C)C 308326877 GAKCDSXHXQEFCD-BQBZGAKWSA-N 203.307 1.032 0 40 BDAB C[C@@H]1C[C@@H](CN)N(C(=O)OC(C)(C)C)C1 238424773 SPAFVSZOQQYHLU-BDAKNGLRSA-N 214.309 1.591 0 40 BDAB Cc1nnsc1C(=O)NCCc1ccncc1 19563639 HVWMOBDDLBWYJU-UHFFFAOYSA-N 248.311 1.214 0 40 BDAB CN(C(=O)C1CC1)C1CN(c2ccccn2)C1 1888834790 VWFCNDXFOHFUHA-UHFFFAOYSA-N 231.299 1.139 0 40 BDAB CCCNC(=O)N1CCC(C(=O)OCC)CC1 35154361 AOUOSWUKZGJWGN-UHFFFAOYSA-N 242.319 1.381 0 40 BDAB CN(C)CC(=O)Nc1cccc(Cl)c1 14218162 QPLDROXYGASLCI-UHFFFAOYSA-N 212.680 1.840 0 40 BDAB Cc1nc(=O)cc(C2(C)CCN(C(C)C)CC2)[nH]1 205677697 VHAJPPNCJWWYJV-UHFFFAOYSA-N 249.358 1.840 0 40 BDAB NC(=O)C1=C(Cl)[C@@H]2C=C(Cl)C=C[C@@H]2N=C1 163404 RZDZHWDHTIHAOK-SVRRBLITSA-N 243.093 1.726 0 40 BDAB O=C(CNC(=O)c1ccccc1)NC1CCCC1 3070585 JQVIOUZPGJAYLN-UHFFFAOYSA-N 246.310 1.475 0 40 BDAB C[C@H]1CCN(Cc2ncc[nH]2)C[C@H]1n1ccnc1 252486571 LPXMLZIBENDAJC-NWDGAFQWSA-N 245.330 1.689 0 40 BDAB COC(=O)[C@@H](N)CS[C@@H](C)c1ccccc1 31961651 DRAOUSWITXPINA-ONGXEEELSA-N 239.340 1.981 0 40 BDAB C[C@@H]1C[C@H](Sc2ccccn2)C(=O)O1 40477962 RPVFCVWYZRDLCL-SFYZADRCSA-N 209.270 1.878 0 40 BDAB c1ccc(-n2cnnn2)c(OC[C@@H]2CCCO2)c1 15081610 RNRBUNQALDPXMM-JTQLQIEISA-N 246.270 1.220 0 40 BDAB CCCC[C@H](CC)C(=O)OC[C@@H](O)CO 33605493 JPWUIQIFCDAWQX-UWVGGRQHSA-N 218.293 1.099 0 40 BDAB Cc1cc(C(=O)NC[C@@H](O)c2ccoc2)c(C)o1 75171552 MYNHFXVCOHWGDX-GFCCVEGCSA-N 249.266 1.953 0 40 BDAB CN(C)c1ccc(C(=O)NC[C@H]2CCCO2)cc1 30044 AFBUAPQCZFPKRO-CYBMUJFWSA-N 248.326 1.661 0 40 BDAB CN1CCCc2cc(CC(=O)O)ccc21 31893049 NLRHKYZSJBGPAM-UHFFFAOYSA-N 205.257 1.696 0 40 BDAB CN(CC(=O)O)C(=O)c1ccccc1Cl 21968002 DDVLNLPIZPBHNZ-UHFFFAOYSA-N 227.647 1.497 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1CO 103015784 RWSFXMOBGKTOCH-GUBZILKMSA-N 227.304 1.767 0 40 BDAB CC(=O)N1SC(N)=N[C@H]1c1ccccc1 366482 LQUMPKBXOTXOAY-SECBINFHSA-N 221.285 1.510 0 40 BDAB Cc1cc(C)c[n+](-c2c(C=O)sc(=O)n2C)c1 495257 GSEVIEPEXGSXLD-UHFFFAOYSA-N 249.315 1.153 0 40 BDAB CCC[C@@H](C)[C@]1(CC)C(=O)NC(=O)N(C)C1=O 1661097 OIIGBIYLGSWNKY-PRHODGIISA-N 240.303 1.527 0 40 BDAB COc1ccc(-c2cc(C)n(C)[n+]2C)cc1 1852037 WCMZGMACMALMRP-UHFFFAOYSA-N 217.292 1.834 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(OC)cc1 2386741 YZBHPTZUARKXKZ-NEPJUHHUSA-N 235.283 1.171 0 40 BDAB CCc1cccc2cc(C=O)c(=O)[nH]c12 2597367 VDAPONMWAQCCMZ-UHFFFAOYSA-N 201.225 1.903 0 40 BDAB Cc1ccc(SCC(=O)n2cnnc2N)cc1 1053277 FOYVRMGDGAEALD-UHFFFAOYSA-N 248.311 1.601 0 40 BDAB Cc1nc(Cc2nc3ccccc3[nH]2)no1 4316596 BUOUKWARWXMXGB-UHFFFAOYSA-N 214.228 1.845 0 40 BDAB OCCO[C@H]1CC[C@@H](O)[C@H]2CCCC[C@H]12 4786768 KJPLKCWVWHHLOA-YFKTTZPYSA-N 214.305 1.325 0 40 BDAB CC(=O)NC[C@H]1C[C@@H](NC(C)=O)CC(C)(C)C1 6317895 KUNBHISKOQAFAA-NWDGAFQWSA-N 240.347 1.454 0 40 BDAB O=C(N[C@H]1CCCC[C@@H]1O)C1CCCCC1 6691815 IDYJOOQODLWMGM-RYUDHWBXSA-N 225.332 1.986 0 40 BDAB c1ccc2c(c1)CCNC(N1CCCC1)=N2 6928852 DBQJJNFWJRPHSB-UHFFFAOYSA-N 215.300 1.916 0 40 BDAB O=C(Nc1ccc(Cl)cn1)c1csnn1 1403368 WJZNEPCRIAPSSQ-UHFFFAOYSA-N 240.675 1.839 0 40 BDAB O=c1c(Cl)c(-c2ccccc2)[nH]c2ncnn12 100835854 WGHSLGYDMVAZSY-UHFFFAOYSA-N 246.657 1.738 0 40 BDAB Nc1ccc(-c2ccc(C(=O)O)o2)cn1 34924650 KXSSWHSWBXVNQA-UHFFFAOYSA-N 204.185 1.622 0 40 BDAB CNC(=O)Cc1noc(C[C@H]2C[C@@H]3CC[C@@H]2C3)n1 102681929 IPQGOTXUKZCIFD-OPRDCNLKSA-N 249.314 1.337 0 40 BDAB OCc1cnn(Cc2ccc(F)cc2)c1 54723987 QHDZPGQMCDGLFO-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB Cc1ncc(CC(=O)O)c2c1OC(C)(C)OC2 1697096 BEAXGMKHMBYWPW-UHFFFAOYSA-N 237.255 1.662 0 40 BDAB COc1ccc([C@H]2CCCNC2=O)cc1OC 57525468 CYHUXMKZOHKYRG-SNVBAGLBSA-N 235.283 1.697 0 40 BDAB CCCNC(=O)[C@@H](C)Oc1cccc(N)c1 20388430 RIDJVSKZCFLWOT-SECBINFHSA-N 222.288 1.562 0 40 BDAB O=C(O)c1cccc(Oc2cccnc2)n1 51041627 CDDQGILRGNJBLD-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](N)[C@@H]1C2 100076689 WDLJVXLPYIOWOZ-VGMNWLOBSA-N 212.293 1.343 0 40 BDAB CN(NC1=CC(=O)NCC1)c1ccccc1 21992981 AHRRHWGQOOPSSZ-UHFFFAOYSA-N 217.272 1.031 0 40 BDAB Nc1ncc(CNCc2ccc(F)cc2)cn1 62717379 LZTNFGALVBSNJC-UHFFFAOYSA-N 232.262 1.488 0 40 BDAB CN(C)CCOc1ccc(C(N)=S)cc1 11799337 KGWSEAQYTYTBCA-UHFFFAOYSA-N 224.329 1.261 0 40 BDAB in-vitro CCc1nnc(N2C(=N)SCC2=O)s1 3901476 FHGPDUQVFWQLFK-UHFFFAOYSA-N 228.302 1.115 0 40 BDAB Cc1cc(NC(=O)Nc2ccn(C)n2)no1 9376384 NLGKSIHEHYTHJF-UHFFFAOYSA-N 221.220 1.361 0 40 BDAB O=C(c1n[nH]c2ccccc12)N1CCCC1 5263155 KMKPBSOZSNOSAQ-UHFFFAOYSA-N 215.256 1.799 0 40 BDAB O=C1c2ccccc2[C@@H](O)N1CCN1CCCC1 4672091 HKLQEKKXQDBKPH-CYBMUJFWSA-N 246.310 1.229 0 40 BDAB CSC[C@@H](C)NC(=O)N[C@H](CO)CC(C)C 95424736 CFVGJXPGQQZZOW-ZJUUUORDSA-N 248.392 1.444 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)c2)CC1 71841929 OZZOVUAODYIYOV-LLVKDONJSA-N 248.326 1.648 0 40 BDAB COc1ccc(Cn2[nH]ccc2=N)c(OC)c1 8344808 GTKQOGNOPDLSRT-UHFFFAOYSA-N 233.271 1.361 0 40 BDAB CCOCCN1CCC[C@@H](C2OCCO2)C1 69489490 KZNLNQDXRWZODS-LLVKDONJSA-N 229.320 1.108 0 40 BDAB COC[C@@H]1CCCN1C(=O)c1ccc(CN)cc1 83904126 QRNRISOFCZSDLX-ZDUSSCGKSA-N 248.326 1.396 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CCCNC2)c(F)c1 94914133 UUMVJMNTUQHVEJ-JTQLQIEISA-N 236.290 1.616 0 40 BDAB Cc1nc2ccc(S(N)(=O)=O)cc2s1 95635435 RJJWMABSSXTUCA-UHFFFAOYSA-N 228.298 1.252 0 40 BDAB COC(=O)[C@@H](NCc1cnn(C)c1)C(C)(C)C 95965842 USFWUQFOMBMKIE-SNVBAGLBSA-N 239.319 1.097 0 40 BDAB O=C(Cn1cccn1)N[C@H]1C[C@H]1c1ccccc1 95954991 SAHKRKNHBNOLSU-STQMWFEESA-N 241.294 1.555 0 40 BDAB C[C@@]1(CNC(=O)c2ccc[nH]2)CCCC[C@@H]1O 75093644 BVZVBZPDBZAQDN-AAEUAGOBSA-N 236.315 1.686 0 40 BDAB CC(C)n1ccc(C(=O)N2CC[C@@H](C)C2)n1 75611207 DLZZRVKZIGFULO-SNVBAGLBSA-N 221.304 1.946 0 40 BDAB CC[C@H](N)[C@@H]1CN(Cc2ccccc2)CCO1 75772303 GRAAOXUBCOHRGS-KBPBESRZSA-N 234.343 1.625 0 40 BDAB in-vitro O=S1(=O)CCNCC[C@@H]1c1ccccc1 308780112 OIYRTAWTDHEAFR-LLVKDONJSA-N 225.313 1.136 0 40 BDAB CCOC[C@@H]1CCCN(C(=O)NCCOC)C1 62105915 XUXCOAPZBPUYKM-LLVKDONJSA-N 244.335 1.091 0 40 BDAB O=C(O)c1ccc2nc3c(nc2c1)C(O)=C3O 32219972 LGPJVOZPQKPIIC-UHFFFAOYSA-N 230.179 1.583 0 40 BDAB Cc1nccn1Cc1ccc(C(N)=O)cc1 30697842 KRJMRUDHPHVATO-UHFFFAOYSA-N 215.256 1.339 0 40 BDAB Cc1ccc2c(c1)C(=O)O[C@@H](C(=O)O)C2 125200657 VXXNYUSPRHLELM-SECBINFHSA-N 206.197 1.161 0 40 BDAB C[C@H]1CC(=O)NN=C1c1ccc(Cl)c(N)c1 34243179 SJPNZSKSDLQPHB-LURJTMIESA-N 237.690 1.782 0 40 BDAB CC(=O)N1CCC(c2ccnc(N(C)C)n2)CC1 72187635 HHGOTSTYGKSTCF-UHFFFAOYSA-N 248.330 1.269 0 40 BDAB O=c1oc(=O)n(-c2ccccc2)c2ccccc12 34582021 JXLXUQZYJCFIGY-UHFFFAOYSA-N 239.230 1.944 0 40 BDAB CC[C@H](C)[C@H](NC(=O)N1CCCC1)C(=O)OC 8580423 HYPMZNNOHDVJTD-UWVGGRQHSA-N 242.319 1.380 0 40 BDAB biogenic CCOC(=O)C(F)(F)c1ccc(OC)nn1 217569878 BMVOKRRZTVGBJY-UHFFFAOYSA-N 232.186 1.140 0 40 BDAB OCCN1CCN(c2ccc(Cl)cc2)CC1 31659589 DLWLVEBJWXLAGD-UHFFFAOYSA-N 240.734 1.454 0 40 BDAB NNCCc1cccc(C(F)(F)F)c1 34077599 IDPDCQYOTAJDRP-UHFFFAOYSA-N 204.195 1.711 0 40 BDAB CC(C)C(=O)N1CCCC[C@H]1c1nncn1C 72187660 CGEWXXAKUWOKIO-JTQLQIEISA-N 236.319 1.525 0 40 BDAB CC[C@H]1CCCCN1C(=O)C1CCNCC1 37083415 ZHKNXBOXQLGSPK-LBPRGKRZSA-N 224.348 1.777 0 40 BDAB N[C@@H](CO)c1cccc(Cl)c1Cl 38124643 YFBIEVYQASBCDN-ZETCQYMHSA-N 206.072 1.986 0 40 BDAB COc1nccn(-c2ccc(Cl)cc2)c1=O 13362829 SLGAFUKUALMYOV-UHFFFAOYSA-N 236.658 1.895 0 40 BDAB C[C@@H](N)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C 72208797 AMZPJKKIQJCKDK-BDAKNGLRSA-N 244.335 1.706 0 40 BDAB CCN1CCN(c2ccc([C@@H](C)N)cn2)CC1 72225551 VMPLEBFYTQRCKI-LLVKDONJSA-N 234.347 1.243 0 40 BDAB CNc1cc(C)nc(C2CCN(C(C)=O)CC2)n1 72348478 MOJPJSFGTLTYJT-UHFFFAOYSA-N 248.330 1.553 0 40 BDAB COc1ccc([C@@H]2CCCN2C=O)c(C)n1 72218063 XMSUKTSWJOGVAM-NSHDSACASA-N 220.272 1.692 0 40 BDAB CN1CCC[C@H](C(=O)NCc2ccncc2)C1 81225859 UODXXLHXBJBJOX-LBPRGKRZSA-N 233.315 1.040 0 40 BDAB Cc1ccc(-n2nc(Cl)c(C(=O)O)n2)cc1 89263357 ATQZKBIJAWOJOF-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB C[C@H]1[C@H](N)C(=O)N1c1cccc(Cl)c1 225776492 JJYBUGWEEYVSCD-RCOVLWMOSA-N 210.664 1.402 0 40 BDAB CNC(=O)c1cc(N)ccc1NC[C@@H]1CCCO1 225460903 AYEQFMZYCCVXAB-JTQLQIEISA-N 249.314 1.219 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@@H]2CN)c1 44541212 BLBJITRSQBAXNJ-CYBMUJFWSA-N 232.327 1.948 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)Nc1cccnc1 89938205 OATTWSATNQATKE-SNVBAGLBSA-N 234.303 1.249 0 40 BDAB c1ccc(-n2ncnc2[C@H]2CCCNC2)nc1 96524347 KLOAWGSCIWMRFQ-JTQLQIEISA-N 229.287 1.129 0 40 BDAB ClCc1nc(-c2nccs2)no1 96032027 UYAILRZXWIGDFN-UHFFFAOYSA-N 201.638 1.932 0 40 BDAB CC(C)Cn1c2c(ccc1=O)C[C@@H](N)CC2 96086842 GBKGZYCERYCBIP-NSHDSACASA-N 220.316 1.320 0 40 BDAB CCCc1noc(CN(CC)[C@@H](C)COC)n1 52218924 UDJKEDVMPYLVKK-JTQLQIEISA-N 241.335 1.879 0 40 BDAB CCn1nc(C)c(CNCCOC)c1F 256054357 VZIISFJTIDBYIH-UHFFFAOYSA-N 215.272 1.087 0 40 BDAB COC(=O)[C@@]12CCc3ccccc3[C@H]1O2 261507717 LNWGRJIAEKQATG-ZYHUDNBSSA-N 204.225 1.616 0 40 BDAB Cc1nc2cc(C(=O)NCCCO)ccc2o1 280794280 LGSBFIMTOPVKCH-UHFFFAOYSA-N 234.255 1.248 0 40 BDAB C[C@@H](C(=O)Nc1cn[nH]c1)C(C)(F)F 293623107 WFBDFKFWZHZYDO-YFKPBYRVSA-N 203.192 1.640 0 40 BDAB O=C(c1ccsc1)N1Cc2cncnc2C1 96025433 NBZRIAWTPJIZLJ-UHFFFAOYSA-N 231.280 1.694 0 40 BDAB O=C(COc1ccccc1)N1CCSCC1 49213081 ZCMMVCYGGOTSCD-UHFFFAOYSA-N 237.324 1.641 0 40 BDAB O=C(OCCOCC(F)(F)F)C(F)F 169243473 DQSXZPDBMFEQSB-UHFFFAOYSA-N 222.109 1.374 0 40 BDAB COc1cccc(N2CCC(O)CC2)c1 41215981 CSGKHCMNHFWSTC-UHFFFAOYSA-N 207.273 1.656 0 40 BDAB in-vitro C[Si](C)(C)C(F)(F)P(=O)(O)O 169909561 AQNQDNPBGPSXLA-UHFFFAOYSA-N 204.185 1.634 0 40 BDAB in-vitro COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C 87416349 SLOLMQZWHOQIEZ-DTWKUNHWSA-N 243.303 1.662 0 40 BDAB COC(=O)c1cc(N)c2cc(C)[nH]c2c1 96321325 NFJSTIHSOSFRHG-UHFFFAOYSA-N 204.229 1.845 0 40 BDAB in-vitro CO[C@@H]1CCN(Cc2nc3c(s2)CCC3)C1 669952607 IVTBTXKXXJFSKV-SECBINFHSA-N 238.356 1.853 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2[C@H](CO)[C@@H]2C1 114019242 MLEVENZWZRZDLD-CLLJXQQHSA-N 247.294 1.493 0 40 BDAB in-vitro OC1(C23CC(c4ccccc4)(C2)C3)COC1 1772820959 OBOOTCCPAVFYBN-UHFFFAOYSA-N 216.280 1.870 0 40 BDAB CSCC[C@H](N)C(=O)N1CCC(C)CC1 11754914 RNOLAUHHHOSLGW-JTQLQIEISA-N 230.377 1.325 0 40 BDAB N#CN1[C@H]2CC[C@@H]1CC(O)(c1ccccc1)C2 12402921 RELZOWQNWDBVKE-PBWFPOADSA-N 228.295 1.982 0 40 BDAB c1cc2c(cc1O[C@H]1CCNC1)CCC2 14632258 AEIMEMJKCBXSIK-ZDUSSCGKSA-N 203.285 1.916 0 40 BDAB N=C1O[C@@H](c2ccc3c(c2)OCO3)C(O)=C1O 17719973 JNMLMMFHVPVRPD-JTQLQIEISA-N 235.195 1.791 0 40 BDAB COc1cc(OC)c(/C=C/C(=O)O)c(OC)c1 2566066 NCPKRIPFNFIXOK-SNAWJCMRSA-N 238.239 1.810 0 40 BDAB in-vitro Cc1nn(COCC(F)(F)F)c(C)c1N 2537820 NGZBNQRNZTWPNW-UHFFFAOYSA-N 223.198 1.619 0 40 BDAB COc1ccc(OC)c(N(C)[C@H](C)C(=O)O)c1 259639470 CPQIDIJGYJGWQK-MRVPVSSYSA-N 239.271 1.613 0 40 BDAB C[C@@H]1C[C@H](C(F)(F)F)n2ncnc2N1 13129911 RIKPLJUPVXHVAO-RFZPGFLSSA-N 206.171 1.586 0 40 BDAB COC(=O)c1nc(C)cnc1Br 148046665 LPRBLOVUGSJQCY-UHFFFAOYSA-N 231.049 1.334 0 40 BDAB CN1CCCC[C@@H]2[C@H]1CCN2Cc1cncn1C 2037836224 VFCBINLSGHGPQE-ZIAGYGMSSA-N 248.374 1.479 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)C3(F)CC3)C[C@H]2O1 1565546580 AGPZWTOSDMPKCX-KXUCPTDWSA-N 227.279 1.514 0 40 BDAB OCc1cn(Cc2ccccc2Cl)nn1 35245592 WSUODQLMJIMHGD-UHFFFAOYSA-N 223.663 1.472 0 40 BDAB O=C(Nc1cccnc1)[C@@H]1N[C@H]2CC[C@H]1C2 503821336 UHKMCVGMMRIAEK-ATZCPNFKSA-N 217.272 1.161 0 40 BDAB Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)c(F)c1 20283082 JVHLLKSGJDLKIZ-QMMMGPOBSA-N 237.230 1.572 0 40 BDAB CN(C)CN1C(=O)C[C@@H](c2ccccc2)C1=O 31771929 SPHBSPQGKZIDTK-NSHDSACASA-N 232.283 1.048 0 40 BDAB COC(=O)CC(=O)c1cc(C(C)C)n[nH]1 20446810 OULXTSFDCAUNRR-UHFFFAOYSA-N 210.233 1.279 0 40 BDAB COc1ncccc1NC(=O)[C@H]1CCCO1 40541611 GFVJPNDHXBFRTJ-SECBINFHSA-N 222.244 1.208 0 40 BDAB O=C(CC[C@@H]1CCCO1)NCc1cccnc1 40505957 KGNRCMXKHODOEZ-LBPRGKRZSA-N 234.299 1.657 0 40 BDAB CNC(=O)c1cccc(NC(=O)N2CCCC2)c1 40526747 SYEPBZJVDBBZSN-UHFFFAOYSA-N 247.298 1.674 0 40 BDAB O=C1CCC(=O)N1CCc1c[nH]c2ccccc12 287696 HYENFSOYXDDPGQ-UHFFFAOYSA-N 242.278 1.859 0 40 BDAB CCc1cc2c(ncn3nnnc23)s1 356289 SGOKJBJRBKAYHQ-UHFFFAOYSA-N 205.246 1.296 0 40 BDAB CC(=O)N1CCN(Cc2ccsc2)CC1 32774189 GHWOPOKXTBUQPP-UHFFFAOYSA-N 224.329 1.412 0 40 BDAB Cc1cc(F)ccc1NC(=O)Cn1cncn1 32994699 VXGXWPZMXHBLIE-UHFFFAOYSA-N 234.234 1.364 0 40 BDAB NC[C@@H](CO)Cc1ccc(C(F)(F)F)cc1 19391505 HYJBAQRUUJIMAS-VIFPVBQESA-N 233.233 1.815 0 40 BDAB in-vitro Cc1cc(C(=O)O)n(Cc2cccnc2)n1 77324581 VQOVXFSKSYKGBE-UHFFFAOYSA-N 217.228 1.333 0 40 BDAB Cc1cc(C(=O)N(C(C)C)C2CC2)no1 71186148 KOQGLXMVOJEOLV-UHFFFAOYSA-N 208.261 1.996 0 40 BDAB O=C(O)C(=O)NCc1ccc(Cl)cc1 1686813 IJNINFHSLXNDSM-UHFFFAOYSA-N 213.620 1.041 0 40 BDAB CC(C)O[C@H]1CCC[C@@H](O)[C@@H]1CC(=O)O 4536752 YXCNZMJALHQPPQ-AEJSXWLSSA-N 216.277 1.416 0 40 BDAB COC(=O)c1ccc(CCCCO)cc1 34328876 KVKWRSNRAXOBFC-UHFFFAOYSA-N 208.257 1.788 0 40 BDAB in-vitro O=C(O)[C@H]1CNC[C@H]1c1ccc(F)cc1 56958643 YXKAESVIGMPPNB-UWVGGRQHSA-N 209.220 1.213 0 40 BDAB CCc1ccc(C(=O)Nc2cn[nH]c2)o1 35237852 XIIGXNONDIUROI-UHFFFAOYSA-N 205.217 1.817 0 40 BDAB CCC[C@H](C)C(=O)N[C@H](C)[C@H](C)n1cncn1 108079607 ADSYBVSMXWNSEL-AXFHLTTASA-N 238.335 1.780 0 40 BDAB COc1ccccc1[C@@H](CN)CC(=O)O 57495737 SYJLCBIXKAZNEN-MRVPVSSYSA-N 209.245 1.212 0 40 BDAB Cc1n[nH]c(=O)nc1NCc1ccc(F)cc1 1810503 UFKMQYATEAXVKC-UHFFFAOYSA-N 234.234 1.225 0 40 BDAB CCCOc1ccc(C(=O)NCC(=O)O)cc1 2294981 OOOAIJCHAPYKDA-UHFFFAOYSA-N 237.255 1.290 0 40 BDAB O=C(c1cccc(F)c1)N1C[C@@H]2C[C@H](CN2)C1 107261339 ADLNCSBMZIFKPK-SKDRFNHKSA-N 234.274 1.260 0 40 BDAB CC[C@@H](CO)Nc1nccc(C(F)(F)F)n1 58620632 LYKGZUALGSYTGX-LURJTMIESA-N 235.209 1.678 0 40 BDAB CCNC(=O)NCc1ccc(C(=O)OC)cc1 12813793 LRKKBCBBOFOUCH-UHFFFAOYSA-N 236.271 1.292 0 40 BDAB Cc1nc(C(=O)O)nn1-c1ccccc1Cl 36879040 WJNAOSHNSBEKEB-UHFFFAOYSA-N 237.646 1.927 0 40 BDAB in-vitro Fc1cccc(CNCc2cc[nH]n2)c1 36900287 JHUIMVOICWFURE-UHFFFAOYSA-N 205.236 1.839 0 40 BDAB Nc1ccn(Cc2ccc(C(=O)O)cc2)n1 2537425 RZQYBTGNISQCAU-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB in-vitro C[C@@H](N)C(=O)Nc1ccc(N2CCCCC2)nc1 37020046 LRPNQZDOUTXNKI-SNVBAGLBSA-N 248.330 1.358 0 40 BDAB in-vitro Cc1nn(C)c(C)c1CNC[C@@H]1CCCOC1 38044420 DARJUYOWEZCGEW-LBPRGKRZSA-N 237.347 1.553 0 40 BDAB Cc1ccccc1C(=O)Nc1ccn(C)n1 2795688 VWJQZTIOZQVSMN-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB CN(CC(N)=O)Cc1ccc(F)cc1Cl 48871577 FXQYROZOVHSHGG-UHFFFAOYSA-N 230.670 1.396 0 40 BDAB CC(=O)NCCOc1ccc2ccccc2n1 84753113 FXQMEOSNIALFMS-UHFFFAOYSA-N 230.267 1.750 0 40 BDAB CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1 4218994 KFZBKMCIJIEDGK-UHFFFAOYSA-N 247.294 1.651 0 40 BDAB COc1ccc(CN2CCN[C@@H](C)C2)cc1 71522556 RCSFCAZDZFHPPE-NSHDSACASA-N 220.316 1.489 0 40 BDAB CC(C)[C@H](C)N1CCN(C(=O)C2CC2)CC1 65474315 ZANANGYPGKKQIS-NSHDSACASA-N 224.348 1.585 0 40 BDAB C[C@H](O)CNC(=O)c1cccc2ccccc12 35107652 YESFEYGECCUTAU-JTQLQIEISA-N 229.279 1.950 0 40 BDAB COc1ccc(CNC(=O)C2=COCCO2)cc1 5681211 RKNRNNJBOUEUCF-UHFFFAOYSA-N 249.266 1.200 0 40 BDAB CCCCCn1c(=O)[nH]c2ccccc2c1=O 15424718 HFXMQTFKUNAJAV-UHFFFAOYSA-N 232.283 1.880 0 40 BDAB COCCNC(=O)N(C)[C@H]1CCC[C@@H]1SC 83855582 VYLMSCGQSIGOQZ-UWVGGRQHSA-N 246.376 1.558 0 40 BDAB C[C@H](CN(C)C(=O)C1C(C)(C)C1(C)C)C(=O)O 91482017 CDEAVVHLASQXQQ-MRVPVSSYSA-N 241.331 1.848 0 40 BDAB CCC(CC)[C@@H](CNC(=N)N)N1CCCC1 69848667 RDHUQDNTCQCVKP-LLVKDONJSA-N 226.368 1.370 0 40 BDAB CC(C)(O)CN1CCc2c(ncn2C2CC2)C1 69810522 ZLERNFGXDIESOM-UHFFFAOYSA-N 235.331 1.347 0 40 BDAB Cn1c(CSc2ncn[nH]2)nc2ccccc21 18115329 OJJUIPQWEHDHEI-UHFFFAOYSA-N 245.311 1.984 0 40 BDAB Fc1ccccc1-n1cnnc1[C@@H]1CCCN1 82546384 LXWQVHRYFQOPKM-JTQLQIEISA-N 232.262 1.831 0 40 BDAB CC(C)C[C@H](NC(=O)C1CC=CC1)C(=O)O 82865916 TUBUGNHHPUYYDW-JTQLQIEISA-N 225.288 1.568 0 40 BDAB CC[S@@](=O)CC(=O)N(CC(C)C)C1CC1 97016086 YQAGXOUIGUQYSE-HNNXBMFYSA-N 231.361 1.402 0 40 BDAB Fc1ccc(CNc2nccn3cnnc23)cc1 72287227 LEZHYZVDUVEOBU-UHFFFAOYSA-N 243.245 1.876 0 40 BDAB CCCOCC(=O)Nc1ncccc1F 97110761 ZXOUSVIVPDUTNO-UHFFFAOYSA-N 212.224 1.586 0 40 BDAB Cn1ccc(CNCc2cccc(O)c2)n1 20352523 PTOSYGKHGUZQHU-UHFFFAOYSA-N 217.272 1.416 0 40 BDAB CN(C)c1ccc([C@@H]2C[C@]2(N)C(=O)O)cc1 62712788 LCNJMASTCXGUJM-CMPLNLGQSA-N 220.272 1.022 0 40 BDAB COc1ccc(Cl)cc1CNCCC(=O)O 35385924 MHHQYBFVBRZJSR-UHFFFAOYSA-N 243.690 1.913 0 40 BDAB CNC1CCN(c2ccnc(Cl)n2)CC1 72203422 CMGZLWJOZLYLEX-UHFFFAOYSA-N 226.711 1.318 0 40 BDAB COc1ncccc1CNC(=O)C=C(C)C 30307511 ZHWMAGYIKSPARX-UHFFFAOYSA-N 220.272 1.673 0 40 BDAB Cc1ccc(N2CC(c3ccnc(C)n3)C2)nn1 72382090 SVGWPXDAFJWYQU-UHFFFAOYSA-N 241.298 1.487 0 40 BDAB Cc1cc(=O)[nH]cc1[C@H](O)c1ccccc1 72223761 SAZMLOXRSWMMOE-CYBMUJFWSA-N 215.252 1.765 0 40 BDAB OC[C@H]1CCCN1c1cncc(Cl)n1 43537924 ADQYFCUZCIQTEK-SSDOTTSWSA-N 213.668 1.091 0 40 BDAB COc1cc([C@H]2CCNC(=O)C2)ccc1C(C)=O 199776722 WEFBJWRFGUZNPF-NSHDSACASA-N 247.294 1.891 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1c(F)cccc1F 133929127 NHBYSHGZGHULCZ-NOZJJQNGSA-N 241.281 1.868 0 40 BDAB CC(C)N1C(=O)C(=O)N([C@@H]2C=CCCC2)C1=O 89869715 LVGBKPINOOQJAJ-SECBINFHSA-N 236.271 1.294 0 40 BDAB O=C(O)c1ccc2nc(-c3cccnc3)nn2c1 82749735 ARZMPQYBSWHLAM-UHFFFAOYSA-N 240.222 1.490 0 40 BDAB CNC(=O)c1cccc(Br)c1N 82697264 AOZOSJRFBRTNPG-UHFFFAOYSA-N 229.077 1.391 0 40 BDAB NN[C@@H](c1ccc(F)cc1)C1CCNCC1 199534307 JPSGOGWISMADIT-LBPRGKRZSA-N 223.295 1.330 0 40 BDAB CN(c1ccccc1)C1CCN(CC(=O)O)CC1 237062029 LDRFTJHVEDNXKZ-UHFFFAOYSA-N 248.326 1.672 0 40 BDAB C[S@](=O)(=S)OCc1ccc(O)cc1 98087784 WUKURFQKGMEZEI-CYBMUJFWSA-N 218.299 1.200 0 40 BDAB COCCCOc1ccnc(C(=O)O)c1C 231159852 MCPXRWCGOJAPTI-UHFFFAOYSA-N 225.244 1.504 0 40 BDAB CC1CCN(C[C@H](O)CNc2ccccn2)CC1 96456202 NXGWDFVLZOELLF-CYBMUJFWSA-N 249.358 1.586 0 40 BDAB O=C1CCC2(CCNCC2)N1Cc1ccccc1 96228319 FRODHKXRHGRJKP-UHFFFAOYSA-N 244.338 1.931 0 40 BDAB C[C@@H]1CC(C)(C)C[C@](CO)(N[C@@H]2CCOC2)C1 95992490 ISXRRZWMZDCOAD-YRGRVCCFSA-N 241.375 1.942 0 40 BDAB Cc1nc(OCC(C)C)cc(C(=O)O)n1 96524182 IGFRLPVZAGTMHC-UHFFFAOYSA-N 210.233 1.518 0 40 BDAB COC(=O)[C@]12CCc3ccccc3[C@H]1O2 261507716 LNWGRJIAEKQATG-PWSUYJOCSA-N 204.225 1.616 0 40 BDAB CC(C)CN1CCC[C@@]2(C1)CN(C(C)C)C2=O 585099284 BCUIAMQGQDLEBM-CQSZACIVSA-N 238.375 1.975 0 40 BDAB c1cncc(O[C@H]2CSC3(CNC3)C2)c1 585104292 GTQNJYLINMUVHF-SNVBAGLBSA-N 222.313 1.308 0 40 BDAB COc1cccc(C2=NO[C@H](CN)C2)c1 69978244 VCPHYLSDEUZPGZ-JTQLQIEISA-N 206.245 1.147 0 40 BDAB NNC1CCN(CCc2ccccc2)CC1 37462141 YFQZEIGKFJXCNM-UHFFFAOYSA-N 219.332 1.157 0 40 BDAB in-vitro FC(F)(F)C(F)(F)O[C@@H]1CCCNC1 57218984 MZZLGEFPQPNLTA-RXMQYKEDSA-N 219.153 1.910 0 40 BDAB OC[C@]12CCC[C@H]1CN(c1cnsn1)C2 1888844016 NVPVOOSFSKHBPA-WCBMZHEXSA-N 225.317 1.137 0 40 BDAB CC(C)(C)n1c(NN)nc2ccccc2c1=O 15424521 FCYNVDOEPOCOIB-UHFFFAOYSA-N 232.287 1.437 0 40 BDAB CC(C)(C)OC(=O)N1CCSC[C@H]1CO 200805949 NZIHNKICAXCYMM-MRVPVSSYSA-N 233.333 1.331 0 40 BDAB Cc1nc2ncnn2c(NC(C)(C)C)c1C 1565519379 NTSMATXDHVHZDZ-UHFFFAOYSA-N 219.292 1.952 0 40 BDAB CCc1cccc(N2C[C@H](C(=O)O)CC2=O)c1 20281312 RBDGGOFJVGYIEY-SNVBAGLBSA-N 233.267 1.687 0 40 BDAB O=C(O)c1cn(-c2cccc(Cl)c2)nn1 20216562 OEXGDURKRPWFBF-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB in-vitro CC(C)[C@H](N)c1nc(-c2ccncc2)no1 20549156 SSBOSRNJRZXAPR-VIFPVBQESA-N 218.260 1.787 0 40 BDAB in-vitro O=C(O)[C@H]1CN[C@H](c2ccccc2)S1 259860 QMLCPYVRJKOHQA-BDAKNGLRSA-N 209.270 1.475 0 40 BDAB NC(=O)CSc1c[nH]c2ccccc12 496133 QFPXKNWVBVPGGD-UHFFFAOYSA-N 206.270 1.745 0 40 BDAB CCn1c(=O)c(=O)n(CC)c2ccccc21 1425946 RCAJQQBHCHKXNI-UHFFFAOYSA-N 218.256 1.203 0 40 BDAB CC[C@@H]1c2ccccc2C(=O)[C@H]1C(N)=O 1700921 BKPDIQVBNXYVTP-XCBNKYQSSA-N 203.241 1.478 0 40 BDAB CNC[C@H]1CCCC[C@]1(O)c1cccc(O)c1 2525891 CJXNQQLTDXASSR-OCCSQVGLSA-N 235.327 1.989 0 40 BDAB world Cc1ccnc(SC[C@@H]2CCCNC2)n1 51332215 ONIKRRZVOHOCIE-SNVBAGLBSA-N 223.345 1.877 0 40 BDAB C[C@H](O)CNCc1cnc(-c2ccccc2)nc1 35287267 XYMHSKOMOPLKLB-NSHDSACASA-N 243.310 1.614 0 40 BDAB Nc1cccc([C@@H]2C[C@H](C(=O)O)CC2=O)c1 57351126 ZEMMOEMPUPFAGT-WPRPVWTQSA-N 219.240 1.416 0 40 BDAB COC(=O)c1cccc(C2OCCO2)c1 44229136 JMVJVYKRUJHQOI-UHFFFAOYSA-N 208.213 1.519 0 40 BDAB COC(=O)C1=C(C(=O)OC)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 103973656 KGTYJEHMSCHIIN-JBDRJPRFSA-N 234.251 1.081 0 40 BDAB CO[C@]1(C)C[C@@H](NC(=O)NC2CC2)C1(C)C 72932089 AIPAPEPXHQQYEO-BXKDBHETSA-N 226.320 1.652 0 40 BDAB COc1cc(NC(=O)[C@@H](C)OC)cc(OC)c1 58136257 ZWRKSVKYCHXPIX-MRVPVSSYSA-N 239.271 1.677 0 40 BDAB Cc1ccccc1-n1cnc(C(=O)O)c1 50225944 CBDNSIQBYJINCH-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB O=C(CC1CCCC1)OCCN1CCCC1=O 3258473 CGEQBFNYJYXURX-UHFFFAOYSA-N 239.315 1.732 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@@H]1CCCCN1 19411209 JVTOWVQAGGDBTH-NSHDSACASA-N 222.263 1.906 0 40 BDAB COC[C@@H](C)NC(=S)Nc1cc(C)ccn1 22270314 VXKYZZJSUKFBFE-SECBINFHSA-N 239.344 1.711 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)c2ccccn2)on1 28782692 VTAMUESPKCXWRI-VIFPVBQESA-N 231.255 1.869 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccccc1C(=O)N(C)C 46277158 XWMJOGBSWDIWKU-MWLCHTKSSA-N 246.310 1.983 0 40 BDAB NCCCc1cc(N)n(-c2ccccc2)n1 12879706 PYJQFEIWSPVLHX-UHFFFAOYSA-N 216.288 1.346 0 40 BDAB in-vitro COc1ccc(-c2c(CN(C)C)n[nH]c2N)cc1 26511492 HXGDRVLXHIMUAI-UHFFFAOYSA-N 246.314 1.729 0 40 BDAB CC(C)c1cc(NC(=O)c2cc[n+]([O-])cc2)[nH]n1 49044343 DYVANLZRVYGGQS-UHFFFAOYSA-N 246.270 1.419 0 40 BDAB CCOC(=O)CNC(=O)N[C@@H]1CCCC[C@H]1C 13328435 DVJFCXUPURPXLC-NXEZZACHSA-N 242.319 1.427 0 40 BDAB Nc1nnc(CCN2Cc3ccccc3C2)s1 21948457 KORBKTOHEABAMU-UHFFFAOYSA-N 246.339 1.679 0 40 BDAB CCc1oc(C(=O)OC)cc1Cn1cncn1 96455507 IETLFCURJGKSQQ-UHFFFAOYSA-N 235.243 1.268 0 40 BDAB ONc1ncnc2c1cnn2-c1ccccc1 8762645 VJYBYDLKNGYSLJ-UHFFFAOYSA-N 227.227 1.617 0 40 BDAB O=C(N[C@H](CO)c1ccccc1)C1=COCCC1 95994439 KYMKSWZOXOLCKC-CYBMUJFWSA-N 247.294 1.531 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1ccccn1 97139299 MBCRACSOWPTXSS-CQSZACIVSA-N 233.359 1.854 0 40 BDAB COC(=O)[C@@H]1CN(CC2CCC2)C[C@@H](C)O1 89496886 KURKPJOKMDZUJM-KOLCDFICSA-N 227.304 1.049 0 40 BDAB CCOC(=O)CSc1ccc(Cl)nn1 20849618 AEPUYOQGNPWFDQ-UHFFFAOYSA-N 232.692 1.785 0 40 BDAB NCCCc1nc2ccc(C(=O)O)cc2[nH]1 21984698 MOGGNXJLMQHAPC-UHFFFAOYSA-N 219.244 1.152 0 40 BDAB Cc1ccc(C(=O)NCCn2cccn2)s1 32611433 NYWRRTCXTYNCAD-UHFFFAOYSA-N 235.312 1.683 0 40 BDAB c1cc(N2CCNCC2)c2ncoc2c1 62522832 ABQLIOHPHGHDFE-UHFFFAOYSA-N 203.245 1.237 0 40 BDAB in-vitro O=C(c1ccn[nH]1)N1CCc2ccccc21 36614842 FWLCINSTZWDYRW-UHFFFAOYSA-N 213.240 1.613 0 40 BDAB CC(C)(CCN1CCCCCC1)NC(N)=O 187387323 ZMZHMPSPJHVLOB-UHFFFAOYSA-N 227.352 1.699 0 40 BDAB CCCCCc1cc(O)n2ncnc2n1 6756698 QTDNUJHNLWQLJE-UHFFFAOYSA-N 206.249 1.563 0 40 BDAB COC(=O)c1cc(Cl)cc2c1OCC(=O)N2 34362763 GDSWKMQEDQRHLC-UHFFFAOYSA-N 241.630 1.458 0 40 BDAB in-vitro CS[C@H](C)C[C@@H]1N[C@H](C(=O)O)CS1 35572316 PUXMAVZQHKAIDA-DSYKOEDSSA-N 221.347 1.244 0 40 BDAB NC1CCN(Cc2c(F)cccc2F)CC1 34958708 OXLJQNGZUIZDIA-UHFFFAOYSA-N 226.270 1.888 0 40 BDAB O=C(N[C@@H]1C[C@H]1c1ccccc1F)c1cc[nH]n1 78510022 ITDMTWUBJWCWEJ-JOYOIKCWSA-N 245.257 1.835 0 40 BDAB Cc1ccc(OCCNC(N)=O)cc1C 30836258 SYAPLOHJEGJKQJ-UHFFFAOYSA-N 208.261 1.351 0 40 BDAB Cc1c(N)cccc1N1C[C@H](C(=O)O)CC1=O 45953564 UDXITQZQPMGKRU-MRVPVSSYSA-N 234.255 1.015 0 40 BDAB CC(=O)Nc1c(C)ccc2c1ccc[n+]2C 72193707 MSXLNVAQOSJNNU-UHFFFAOYSA-O 215.276 1.931 0 40 BDAB CC(=O)c1cc2c([nH]c1=O)CCCCC2 225815380 CLYFJEYHHXKESZ-UHFFFAOYSA-N 205.257 1.846 0 40 BDAB CCCOc1cc2ncc(CO)c(C)n2n1 225725881 JSPBOQBZDYKWEZ-UHFFFAOYSA-N 221.260 1.319 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2cccc(O)c2)O1 85394055 AAVHJLVLMCBWPX-WPRPVWTQSA-N 222.196 1.081 0 40 BDAB COCC(=O)Nc1ccc(NC(=O)OC)cc1 47456698 WRLXPDPKMSMEQH-UHFFFAOYSA-N 238.243 1.450 0 40 BDAB COc1ccc([C@H]2C[C@@H]2CN)cc1OC 41215824 RAUYVYKEMYHHJA-NXEZZACHSA-N 207.273 1.766 0 40 BDAB Cc1cc(Cc2ccc(C)o2)c(=O)[nH]n1 199804130 GJEOXGYTWRSKLI-UHFFFAOYSA-N 204.229 1.571 0 40 BDAB CC1=CCC[C@@H](C)[C@@H]1CN1CCNC(=O)CC1 191065649 AWZQQFPZPBDSLH-CHWSQXEVSA-N 236.359 1.801 0 40 BDAB COc1ccc(C2=C(O)COC2=O)cc1OC 199629400 OLTOJSITAUVGKL-UHFFFAOYSA-N 236.223 1.530 0 40 BDAB O=C(O)[C@@H]1CC[C@@H](Cc2ccc(O)cc2)N1 83019850 HZFALGIPQCZOPU-ONGXEEELSA-N 221.256 1.140 0 40 BDAB COCn1cnc2cc(F)c(F)cc2c1=O 95964863 XQLNWVLHDLZLMB-UHFFFAOYSA-N 226.182 1.279 0 40 BDAB O=C(O)c1cnc(O)c(C(F)(F)F)c1 95835747 XGJIFZUSYVVJCZ-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB COc1cc(C[C@H](C)O)cc(F)c1F 96543474 VZCBPRUBCAFMAE-LURJTMIESA-N 202.200 1.897 0 40 BDAB OCCN1CC=C(c2c[nH]c3ncccc23)CC1 95407272 JFTQBXFYYVMTMT-UHFFFAOYSA-N 243.310 1.644 0 40 BDAB CN(C(=O)Nc1cnc(C2CC2)nc1)C1CC1 96413406 PTYNTLJLFHBDAR-UHFFFAOYSA-N 232.287 1.980 0 40 BDAB COC(=O)c1[nH]c2ncccc2c1OC 238375393 FDWIXVUUSGPHEX-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB CCOC(=O)c1ncn(CCOC)c1C 96524045 OBTLETTXJJNBPS-UHFFFAOYSA-N 212.249 1.015 0 40 BDAB CC(=O)NCc1ccc([C@@H]2CCCN2)nc1 257198134 UHINQWNUXIAALS-NSHDSACASA-N 219.288 1.142 0 40 BDAB CCCOc1nn(C)cc1Br 256053687 SKNWTEPEQPOPNS-UHFFFAOYSA-N 219.082 1.971 0 40 BDAB CCn1ccc(CNCc2c(C)cnn2C)n1 256051396 IZZRKOKWRPOLDB-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB Cc1cn(C)nc1NCc1cccn1C 256050466 FCMMEJOTRREHNR-UHFFFAOYSA-N 204.277 1.679 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CO)c1ccncc1 259246897 KNEJSCLGVHOOKI-JTQLQIEISA-N 238.287 1.640 0 40 BDAB Cc1nscc1C(=O)N(C)Cc1ncon1 272730419 KQQYTWQPRRLDET-UHFFFAOYSA-N 238.272 1.107 0 40 BDAB C[C@@H](C(=O)Nc1cnccn1)C(C)(F)F 297925913 CGAIKFOBCHROPC-LURJTMIESA-N 215.203 1.706 0 40 BDAB Cc1cccc(OC[C@@]2(O)CCNC2)c1 585269102 KCVFHQIJSDXEPB-GFCCVEGCSA-N 207.273 1.098 0 40 BDAB Cn1c(-c2ccc[nH]2)nnc1N1CC2CC1(C)C2 668991181 PLHMADKXNYFCIJ-UHFFFAOYSA-N 243.314 1.799 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)c1ncc(CO)[nH]1 675047666 YAOBVLBXJIAXTM-ZETCQYMHSA-N 241.291 1.488 0 40 BDAB CCCn1ncc(N)c1C(=O)NCC(C)C 685936307 PNWRBLQOVZLRLM-UHFFFAOYSA-N 224.308 1.261 0 40 BDAB CC(C)(C)n1nnnc1-c1ccc(O)cn1 685938416 RGFIXIKLGGKTQP-UHFFFAOYSA-N 219.248 1.196 0 40 BDAB CC(C)n1cc(N)c(Br)n1 953080441 PTZLKPQFAXTFOS-UHFFFAOYSA-N 204.071 1.809 0 40 BDAB O[C@H]1CC[C@H](Nc2cc(Cl)ncn2)CC1 100173993 HBKRJPAPPJRKNE-OCAPTIKFSA-N 227.695 1.845 0 40 BDAB Cc1ccc(F)cc1OCCCS(C)(=O)=O 189483995 SFYKSYSTQRGARR-UHFFFAOYSA-N 246.303 1.948 0 40 BDAB CN(c1nccs1)[C@@H]1CCCC[C@@H]1O 166867578 ISTSEDHWCGCHAJ-BDAKNGLRSA-N 212.318 1.883 0 40 BDAB CNC(=O)NC(C)(C)CN(C)Cc1ccccc1 95435975 AWAXJLCRTPUGEK-UHFFFAOYSA-N 249.358 1.826 0 40 BDAB COC(=O)[C@@H](C)CN(C)c1ncnc2[nH]ccc12 95973019 NOFXXCFDMFYVFU-QMMMGPOBSA-N 248.286 1.203 0 40 BDAB CCCC[C@H](CC)C(=O)NC[C@H](C)O 1693460 BFYAMTOQFROPDF-UWVGGRQHSA-N 201.310 1.700 0 40 BDAB CC1(C)C[C@@H]1C(=O)NCc1cccc(CO)n1 549717191 WWAWCYDPBBYNPQ-LLVKDONJSA-N 234.299 1.236 0 40 BDAB CCCC[C@H](CC)CNC(=O)/C=C\C(=O)O 31342597 GKRPTTYZZLGANE-DMEOUFDRSA-N 227.304 1.960 0 40 BDAB COc1ccccc1[C@@H](C)NS(C)(=O)=O 20029894 UWYPCOQPYUCPTH-MRVPVSSYSA-N 229.301 1.305 0 40 BDAB Cc1cccc(NC2=CCS(=O)(=O)C2)c1 103852546 RMUFRPXBBDEWRI-UHFFFAOYSA-N 223.297 1.719 0 40 BDAB CCOC(=O)c1[nH]c(=S)[nH]c1C(=O)OCC 5424332 WSUPBCLPPKCHHU-UHFFFAOYSA-N 244.272 1.426 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@H](C)c1ccccc1 12920380 GHCYZHDEIPZCAN-NXEZZACHSA-N 234.299 1.388 0 40 BDAB CN(C)c1nc2nc[nH]c2c(=S)n1C 13284916 ZPESYBVFXGTTCF-UHFFFAOYSA-N 209.278 1.092 0 40 BDAB COc1ccc2onc(CC(=O)O)c2c1 19946270 RNSRRFHVEAJNEJ-UHFFFAOYSA-N 207.185 1.464 0 40 BDAB in-vitro COc1ccc(C(C)=O)c(CN(C)C)c1 21988789 KLUFOYLIBGBURX-UHFFFAOYSA-N 207.273 1.959 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1 22221368 FRLOYHRLDJWDJX-DCAQKATOSA-N 247.298 1.699 0 40 BDAB in-vitro O=c1c(=O)n(CC2CCC2)ccn1CC1CCC1 1888834690 HCIKLQHHBZRTDJ-UHFFFAOYSA-N 248.326 1.610 0 40 BDAB CCCn1nccc1C(=O)N[C@H](C)CC 28222582 LSFLWQGSJQTVPP-SECBINFHSA-N 209.293 1.821 0 40 BDAB CC(C)(O)[C@@H]1CCCN1c1ncnc2[nH]ccc12 82200733 XCKSFBNJMCSRHO-JTQLQIEISA-N 246.314 1.698 0 40 BDAB Cc1cc(C(=O)N(C)[C@@H]2CCC[C@H]2F)no1 585297031 SGNOECSVXVCHKZ-PSASIEDQSA-N 226.251 1.946 0 40 BDAB CC(=O)NCCCNC(=O)c1ccc(C)s1 31241556 WBIIIBLXSUJZFU-UHFFFAOYSA-N 240.328 1.313 0 40 BDAB CCCc1nc(CN2CCOCC2)cs1 40489916 IOKRLAGAZCEJTL-UHFFFAOYSA-N 226.345 1.928 0 40 BDAB O=C(O)[C@H]1CCCN1c1nc2cccnc2s1 21163793 KCGBPABTJYPDJN-MRVPVSSYSA-N 249.295 1.745 0 40 BDAB O=C(c1ccccc1Cl)N1CCC[C@@H](O)C1 32720006 NIABGTHHLANHPB-SECBINFHSA-N 239.702 1.937 0 40 BDAB in-vitro CN(Cc1cccnc1)C(=O)c1ccoc1 32841465 QRZDKRXMJBIOTP-UHFFFAOYSA-N 216.240 1.947 0 40 BDAB CSCCC(=O)N[C@@H](C)c1cnn(C)c1C 32828227 TWXYWHKEKDWNHO-QMMMGPOBSA-N 241.360 1.659 0 40 BDAB COCC(=O)N[C@@H](C)c1ccccc1C 41298235 YNZOPQTYBLQQAU-JTQLQIEISA-N 207.273 1.819 0 40 BDAB C[C@H](NC(=O)c1cccn1C)c1ccccn1 32973709 VJALMOYGOQNICW-JTQLQIEISA-N 229.283 1.911 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(C(C)=O)s1 32903250 KPTPREWPFBNFJM-SSDOTTSWSA-N 241.312 1.715 0 40 BDAB CCCn1c(SCc2ccon2)n[nH]c1=O 73969878 SBJVPHJGXPDJHR-UHFFFAOYSA-N 240.288 1.262 0 40 BDAB O=C(c1ccc2ncsc2c1)N1CCOCC1 105435 OXGWHDFVLNLWIS-UHFFFAOYSA-N 248.307 1.769 0 40 BDAB Cc1cc2c(c(C)n1)C[C@H]1C(=O)N=C(O)[C@H]1C2 518226 KJHGTHCAKSRFTM-WDEREUQCSA-N 230.267 1.526 0 40 BDAB biogenic CCCCc1nc(C(=O)OCC)c(N)[nH]1 97053826 RNJYAWJXRCVBGF-UHFFFAOYSA-N 211.265 1.511 0 40 BDAB in-vitro CC(C)CNC(=O)[C@H]1CCCC[C@H]1C(=O)O 864316 NJDLTLNVUIGTNW-VHSXEESVSA-N 227.304 1.650 0 40 BDAB NNc1nc(C2CC2)cc(C(F)(F)F)n1 2554055 SXLHMFGZWJPBDF-UHFFFAOYSA-N 218.182 1.658 0 40 BDAB Cc1ccc(NCN2C(=O)CCC2=O)cc1 3190265 JVEAHMJHCUHYRG-UHFFFAOYSA-N 218.256 1.513 0 40 BDAB CCN1CCC(N(C)CCCC(=O)OC)CC1 42680403 QLKMIDXKUUQJLL-UHFFFAOYSA-N 242.363 1.356 0 40 BDAB COC(=O)c1ccccc1OC[C@@H]1CCNC1 42771321 QUEZLQYWTZQROW-SNVBAGLBSA-N 235.283 1.462 0 40 BDAB Cc1noc(NC(=O)c2ccc(F)cc2)n1 42702696 GUBQSMZKZSFQQU-UHFFFAOYSA-N 221.191 1.769 0 40 BDAB CC[C@@H](C)NC[C@H](O)COc1ccccc1F 6440083 QDPQIXRPGZNCHF-MNOVXSKESA-N 241.306 1.954 0 40 BDAB COC(=O)CN(C(=O)[C@H]1C[C@@H]1C)C(C)C 47951432 OALVCPUGWRAPDA-IUCAKERBSA-N 213.277 1.052 0 40 BDAB CCc1ccc([C@H](N)CC(=O)OC)cc1 1304707 AYPDUDDQDAFJQH-LLVKDONJSA-N 207.273 1.812 0 40 BDAB O=C(NC(=S)NC1CC1)c1ccco1 3257729 SYRPSSFXGWPJAP-UHFFFAOYSA-N 210.258 1.046 0 40 BDAB CC(C)CNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 8222058 LWCRTDOJVZQSOO-GHMZBOCLSA-N 240.347 1.454 0 40 BDAB COC(=O)CC(=O)c1c(F)cccc1F 59195338 BIFNAGMKPWDGAL-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB NC(=O)[C@@]1(CCCc2ccccn2)CCCN1 72343771 GDLDQFTZWZESJD-CYBMUJFWSA-N 233.315 1.012 0 40 BDAB Nc1cc(NC(=O)[C@@H]2CCCO2)ccc1F 20157470 RKDGXYFTMGCACJ-JTQLQIEISA-N 224.235 1.525 0 40 BDAB Nc1cc(C(=O)O)ccc1OC(F)(F)F 59597966 ZEPYQTSEUXLBDD-UHFFFAOYSA-N 221.134 1.866 0 40 BDAB Nc1cccc(C2=CSC3=NCCN23)c1 11851247 NEJJVKZHRFBVCQ-UHFFFAOYSA-N 217.297 1.986 0 40 BDAB COC(=O)[C@@H]1CCCN1c1cccc(CO)c1 22016411 JNUKEFHGXDQIIL-LBPRGKRZSA-N 235.283 1.321 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](O)[C@@H]2CC(=O)O 100099445 LWVQRKXAZCLJPX-CUKVJPMHSA-N 212.289 1.894 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N[C@@H]1CCc2ccccc21 12888070 UMLNSXBLNMTHAV-TVQRCGJNSA-N 246.310 1.315 0 40 BDAB COc1ccc([C@@H]2NN=C3NC(=O)S[C@H]32)cc1 104832049 NQVPTRDENBMXIQ-IUCAKERBSA-N 249.295 1.478 0 40 BDAB CCCN(CC(=O)O)C(=O)c1ccccc1C 38019461 KNFCXKYIWSBUHL-UHFFFAOYSA-N 235.283 1.932 0 40 BDAB C[C@@](N)(C(=O)O)c1cccc(C(F)(F)F)c1 19487958 DSZGUYPSMQUWDG-VIFPVBQESA-N 233.189 1.964 0 40 BDAB biogenic,in-vitro COCC(=O)Nc1cc(Cl)c(Cl)cn1 72530421 IPOWOAQIUPHQQJ-UHFFFAOYSA-N 235.070 1.973 0 40 BDAB Cn1ccc(NC(=O)[C@@]2(C)CC2(Cl)Cl)n1 22532093 SCLWPPRFTSUEGC-MRVPVSSYSA-N 248.113 1.943 0 40 BDAB Cn1ccc(CC(=O)OC[C@@H]2CCCCO2)n1 96007214 AWVQWHXOAGLXIG-NSHDSACASA-N 238.287 1.075 0 40 BDAB O=c1cccc(-c2cccc(CO)c2)[nH]1 65337754 LVKYJUALKWJARJ-UHFFFAOYSA-N 201.225 1.534 0 40 BDAB CC(C)CC[C@@H]1C[C@H](CSC(=N)N)OC1=O 4426862 LJKDBAOIOYJBPR-RKDXNWHRSA-N 244.360 1.981 0 40 BDAB COC[C@H](C)NS(=O)(=O)c1cccc(C)c1 6450811 PKMRFPFJURZPKP-JTQLQIEISA-N 243.328 1.308 0 40 BDAB Nc1cc(Br)ccc1-c1nnn[nH]1 95218843 ITEIQHWWPPEPEQ-UHFFFAOYSA-N 240.064 1.211 0 40 BDAB O=C(O)c1cccnc1NCc1ccco1 19770003 IQHMQGUDRIPWGH-UHFFFAOYSA-N 218.212 1.985 0 40 BDAB Nc1nc(C2(c3ccccc3)CC2)n[nH]1 61617712 ONEQSMAWMHYATE-UHFFFAOYSA-N 200.245 1.467 0 40 BDAB O=c1[nH]c2ccccc2c(=O)n1C1CCCC1 15424675 IAXLEVFUKVWSPV-UHFFFAOYSA-N 230.267 1.805 0 40 BDAB C=CC(=O)Nc1ccc(C(=O)NCC2CC2)cc1 81037823 FLSHQKPTQOTXJH-UHFFFAOYSA-N 244.294 1.951 0 40 BDAB CCOC(=O)C(=O)Cc1cnc2ccccc2n1 17060325 RDPDMHOSYBRUFV-UHFFFAOYSA-N 244.250 1.305 0 40 BDAB OCCN1CCC(CNCC2CCCC2)CC1 69628085 CLOMUFKGWJLSHB-UHFFFAOYSA-N 240.391 1.471 0 40 BDAB Cc1c(CN)nnn1Cc1ccccc1F 62287122 DDAIHNGMUYHSDX-UHFFFAOYSA-N 220.251 1.233 0 40 BDAB CCS[C@@H]1CC[C@H](N(C)S(C)(=O)=O)C1 84811803 VAKMPKBEVNHFTQ-DTWKUNHWSA-N 237.390 1.552 0 40 BDAB CCc1nc(CCNC(=O)C2CC2)cs1 71924426 BCRFWFVZQMPDFK-UHFFFAOYSA-N 224.329 1.774 0 40 BDAB CN1CCN(CCCN)[C@@H](c2ccccc2)C1 19273868 FUQKHHWJDXPBSM-CQSZACIVSA-N 233.359 1.324 0 40 BDAB in-vitro CCOC(=O)c1ccc2ccncc2n1 95929520 VZLMYXFLIYXAQW-UHFFFAOYSA-N 202.213 1.807 0 40 BDAB in-vitro CC(C)Cn1cc2c(n1)C[C@@H]1CC[C@@H]2N1 110751052 MCZMGKTYHDDFMG-ONGXEEELSA-N 205.305 1.888 0 40 BDAB Cc1cccc(CNCC[S@](C)=O)c1 89669522 IMJRKLOIHNQTEL-CQSZACIVSA-N 211.330 1.463 0 40 BDAB CCn1cc(CNc2cc(C)nn2C)cn1 112098361 JIASYVSZNKDLPL-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CC(C)Cc1n[nH]c2c1[C@H]1CC[C@H](C2)N1 110751277 WNHOEAOUEBMLGS-RKDXNWHRSA-N 205.305 1.957 0 40 BDAB CCOc1c(F)cc(C(N)=O)cc1F 38529874 HJUVRXABDGGYQD-UHFFFAOYSA-N 201.172 1.462 0 40 BDAB NNc1nnc(-c2ccccc2)n1C1CC1 32627458 NZWBCJOPCXXTBC-UHFFFAOYSA-N 215.260 1.566 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@@H]2N)c(OC)c1 216411719 TUJBJQKETRTNLU-NEPJUHHUSA-N 236.315 1.060 0 40 BDAB O=C1NCCCCCCN[C@@H]2CCC[C@@H]12 521398691 BMWVYXFGEQCOFA-GHMZBOCLSA-N 210.321 1.435 0 40 BDAB Cn1ccc2c(NC3=CC(=O)NC3)cccc21 524732632 FXRYEAJBGLLCNQ-UHFFFAOYSA-N 227.267 1.604 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@@H]2C(=O)O)cc1 216411915 JHYGAISMVHBDBD-RYUDHWBXSA-N 235.283 1.425 0 40 BDAB Oc1nnnn1-c1ccc(C(F)(F)F)cc1 34432220 HXUNXDPTGAJEGM-UHFFFAOYSA-N 230.149 1.387 0 40 BDAB Cc1cc(N(C)C)cc([C@@H]2CCCNC2)n1 72343654 XCXMCUQQPBDZLV-LLVKDONJSA-N 219.332 1.923 0 40 BDAB C[C@H]1CCCN(C(=O)COc2cccc(N)c2)C1 38054997 IVIWMAGISYRHBI-NSHDSACASA-N 248.326 1.906 0 40 BDAB CCC[C@@H](N)CN(C)CCc1ccccn1 36873597 SPHSASOJTDPVSL-GFCCVEGCSA-N 221.348 1.683 0 40 BDAB CC[C@@H](O)c1ccc(N2CCN(C)CC2)nc1 72225528 FHCDVHLFHVUGOU-GFCCVEGCSA-N 235.331 1.277 0 40 BDAB O=C(Cc1ccsc1)NC1CCNCC1 36962388 IBGZFJOUZHOMIO-UHFFFAOYSA-N 224.329 1.159 0 40 BDAB COC(=O)c1ccc2cccc(N)c2n1 39085140 HXVOLPKNEJWEJM-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB Brc1cccnc1[C@@H]1CO1 217529218 LCSHWKCTFAMDAL-LURJTMIESA-N 200.035 1.915 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccs1 217670840 NSVKEPSAPPWVRX-DTWKUNHWSA-N 225.313 1.566 0 40 BDAB NCCOc1cccc(CN2CCCC2)c1 41234292 JJMSNJGEQLAOFN-UHFFFAOYSA-N 220.316 1.620 0 40 BDAB CO[C@@H](Cc1c(C)cccc1C)C(=O)O 225032349 NRNMVRLXNJQBTC-NSHDSACASA-N 208.257 1.946 0 40 BDAB Cc1cscc1C(=O)Nc1ncnn1C 89708922 AKLQNDHZUGCLLD-UHFFFAOYSA-N 222.273 1.437 0 40 BDAB Nc1cc(C(=O)NC2CC2)ccc1N1CCCC1 225437588 ABQSLGQXQMAPCR-UHFFFAOYSA-N 245.326 1.761 0 40 BDAB COc1cc2c(cc1S(N)(=O)=O)CCCC2 224504464 BWMZCTXOSZSUMM-UHFFFAOYSA-N 241.312 1.221 0 40 BDAB Cc1ccc(C[C@]2(O)CCNC[C@H]2C)cc1 229560743 NBGOQEMKYYLYEP-TZMCWYRMSA-N 219.328 1.898 0 40 BDAB CC(C)Cc1nn2c(c1C(=O)O)OCCC2 225809625 VOXPYHZYCDYLQS-UHFFFAOYSA-N 224.260 1.562 0 40 BDAB CCn1nccc1CNC[C@H]1CCCO1 96033643 UKIFPNXSFNONRS-LLVKDONJSA-N 209.293 1.172 0 40 BDAB CCCCN1CCN(CC2CCNCC2)CC1 96523718 FAMXRDNEJGUJIV-UHFFFAOYSA-N 239.407 1.404 0 40 BDAB CC1CC(CNC(=O)C2CCNCC2)C1 96526148 ISJPRERBLNLVJH-UHFFFAOYSA-N 210.321 1.148 0 40 BDAB CCCCS(=O)(=O)NC[C@H](O)C1CCCC1 96417517 DSSGINVRUTUOPS-NSHDSACASA-N 249.376 1.257 0 40 BDAB N[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]21 242538741 JDVVYQROBUQBAO-HSNKUXOKSA-N 209.211 1.691 0 40 BDAB CCc1noc([C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)n1 253475972 CKDCCHBCDJEXHE-AKEJEFCPSA-N 234.255 1.622 0 40 BDAB CCOC(=O)C[C@@H](NC1CC1)C(F)(F)F 256053396 RGSAXAGVWSEZDG-SSDOTTSWSA-N 225.210 1.623 0 40 BDAB Cc1cnn(C)c1NCc1ccnn1C 256053367 RDUBMSDNIZFJDN-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB O=CN1CCc2cc(C3CCNCC3)ccc2C1 669369932 PUWUZAHVCGPFGB-UHFFFAOYSA-N 244.338 1.668 0 40 BDAB c1ccc(OC[C@H]2CNCc3ccnn32)nc1 585112355 OUUQVXWWETZWMD-LLVKDONJSA-N 230.271 1.001 0 40 BDAB CCC[C@H](N)C(=O)N(C)Cc1cccc(F)c1 36873054 HUAAIFLKUBUYIA-LBPRGKRZSA-N 238.306 1.912 0 40 BDAB Cc1cncc(N2CCC3(CC2)OCCO3)n1 302103452 MGUAEMGNHZUEGF-UHFFFAOYSA-N 235.287 1.128 0 40 BDAB C[C@@H]1CN(CCCO)CCN1c1nccs1 95373371 BYFQJCWGOAJORR-SNVBAGLBSA-N 241.360 1.036 0 40 BDAB FC1(F)CCN(c2ncnc3n[nH]cc23)CC1 795272844 RQKAVHLDSRJJMJ-UHFFFAOYSA-N 239.229 1.588 0 40 BDAB Cc1[nH]c(COc2ccccc2)nc(=O)c1CN 213202587 MMOWDCPRUITUMO-UHFFFAOYSA-N 245.282 1.116 0 40 BDAB CO[C@H]1CCN(c2nc(C3CC3)ns2)C1 426897036 YWXTZPZQVYNRMU-QMMMGPOBSA-N 225.317 1.641 0 40 BDAB CNC(=O)[C@@H]1Cc2ccccc2N1C(=O)C1CC1 10255838 JUACKSZISNOXBV-LBPRGKRZSA-N 244.294 1.100 0 40 BDAB COC(=O)c1ccc(OC(=S)N(C)C)cc1 5064759 CFDAVIMAROFRJD-UHFFFAOYSA-N 239.296 1.699 0 40 BDAB Cn1cc(CNCc2cc(F)ccc2F)cn1 12395498 SXOIRSWZSVVMMZ-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB CCn1cncc1CN1CCCC[C@@H]1CCO 13568259 BMAMESFUABBTOQ-GFCCVEGCSA-N 237.347 1.640 0 40 BDAB CC(=O)Nc1ccc2c(c1)oc(=O)n2C 16321405 YJOOFTNDINGEOF-UHFFFAOYSA-N 206.201 1.090 0 40 BDAB c1ccc2c(CC3NCCN3)cccc2c1 19319084 MUYXXSFTSDPSQP-UHFFFAOYSA-N 212.296 1.901 0 40 BDAB in-vitro COC(=O)c1nc(Cl)c(NC(C)C)nc1N 162787 QGQKHPYCZAYLKB-UHFFFAOYSA-N 244.682 1.319 0 40 BDAB O=C(NCCCO)c1ccccc1C(F)(F)F 28210977 CCAOMBVWTQULCQ-UHFFFAOYSA-N 247.216 1.818 0 40 BDAB Cc1n[nH]c(C)c1C(=O)N[C@@H]1CCC[C@@H]1F 585386047 PUUJHLBYUIHRHB-DTWKUNHWSA-N 225.267 1.647 0 40 BDAB CC(=O)Nc1ccc(/C=C/C(=O)O)cn1 39186023 LBEPNLIADKHBQQ-HWKANZROSA-N 206.201 1.138 0 40 BDAB CN(c1ncnc2ccccc12)[C@H]1CC[C@H]1O 585297390 CHORBIWFTPOSNE-NWDGAFQWSA-N 229.283 1.589 0 40 BDAB NCCNc1ncnc2sc3c(c12)CCCC3 4487665 WNXPRLHEOFLIFV-UHFFFAOYSA-N 248.355 1.941 0 40 BDAB C[C@H](C(=O)Nc1ccc(F)cc1)S(C)(=O)=O 40105206 GTGVNYKTTHQMKS-SSDOTTSWSA-N 245.275 1.197 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(CN)cc2)C[C@@H](C)O1 20284009 ZYZSDPIYLJWATM-GHMZBOCLSA-N 248.326 1.395 0 40 BDAB in-vitro CCn1nnc(NCc2cccc(Cl)c2)n1 32616992 LKURYXULTSCRMR-UHFFFAOYSA-N 237.694 1.959 0 40 BDAB O=C(NCCNc1ncccn1)C1CCCC1 32913216 MEYYBLMNMDNCGH-UHFFFAOYSA-N 234.303 1.195 0 40 BDAB O=C(NCCc1nccs1)c1ccccn1 41567522 HLXZFXSPSFKKNH-UHFFFAOYSA-N 233.296 1.511 0 40 BDAB CCOC(Cn1ccccc1=N)OCC 1575851 PWRHITKZTRUTAF-UHFFFAOYSA-N 210.277 1.367 0 40 BDAB CCOC(=O)n1oc2ccccc2c1=O 1582837 IBTAJIMCRCZHRC-UHFFFAOYSA-N 207.185 1.599 0 40 BDAB COc1ccc(C(C)=O)c(OC(C)=O)c1O 1594118 NQNQFUOQMZCVQM-UHFFFAOYSA-N 224.212 1.529 0 40 BDAB O=C1NC(=O)[C@@]2(CCC[C@H]2c2ccccc2)N1 1702674 DBNCOCOSCWVAGJ-GWCFXTLKSA-N 230.267 1.532 0 40 BDAB CCOC(=O)CCCCC(=O)C(=O)OCC 2245462 HLKMXFSQQZYBEW-UHFFFAOYSA-N 230.260 1.242 0 40 BDAB O=C(NC1CCCCCC1)C(=O)N1CCCC1 6293129 WNJHHDFJJPQGMQ-UHFFFAOYSA-N 238.331 1.448 0 40 BDAB O=C(Nc1cccc(F)c1)[C@H]1[C@H]2CN[C@H]1C2 109208265 XCALYEOBRKHXQN-GGVZMXCHSA-N 220.247 1.372 0 40 BDAB CCO[C@H]1OC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]12 8653057 AUDXMGHAXRCOSO-CDMKHQONSA-N 247.250 1.325 0 40 BDAB O=C(CSC(F)(F)F)NC[C@@H]1CCCO1 48074188 JJWSENFSLKANFM-LURJTMIESA-N 243.250 1.535 0 40 BDAB Cc1ccc(Nc2nc(C(N)=O)c(N)s2)cc1 8783117 YODXDYNZRCMKQJ-UHFFFAOYSA-N 248.311 1.876 0 40 BDAB CC[C@@H](c1ccccc1)S(=O)(=O)CCO 84734702 LXWVVDKLUANMJL-NSHDSACASA-N 228.313 1.545 0 40 BDAB COc1ccc(CCN2CCC[C@H]2C(=O)O)cc1 35301317 RANNEZKRLUWSSL-ZDUSSCGKSA-N 249.310 1.787 0 40 BDAB COc1cccc(CN2CC[C@H](N)C2)c1OC 50227923 KZFGIBKFTVTJGV-NSHDSACASA-N 236.315 1.237 0 40 BDAB COc1ccc(Cn2ncc(C)c2N)cc1 26514499 MEBORECBRIBROE-UHFFFAOYSA-N 217.272 1.831 0 40 BDAB CCOC(=O)[C@H](C)NC(=O)c1ccccc1 1758569 OJNMULJHNFYKCF-VIFPVBQESA-N 221.256 1.368 0 40 BDAB O=Cc1cccc(OCC(=O)N2CCCC2)c1 9235996 FIRAAIZEVXLKGJ-UHFFFAOYSA-N 233.267 1.500 0 40 BDAB N[C@@H](CCOCc1ccccc1)C(=O)O 44563627 QTPSXPIAJFBGLO-JTQLQIEISA-N 209.245 1.005 0 40 BDAB Cc1ccc(CNC(=O)C(=O)NC(C)(C)C)cc1 9908632 OYPKLCHUURIKJO-UHFFFAOYSA-N 248.326 1.526 0 40 BDAB C[C@@]12CCC(=O)N1Cc1ccccc1N2 9937079 VZZCSSUDWYPEDN-LBPRGKRZSA-N 202.257 1.951 0 40 BDAB biogenic CN[C@H](C)C(=O)N1Cc2ccccc2C1 54076930 LTWRNICKKRPGJL-SECBINFHSA-N 204.273 1.137 0 40 BDAB Cc1ccc(/C=C/C(=O)NC2(C(=O)O)CC2)o1 97002818 NAJRWVQTJHHARL-SNAWJCMRSA-N 235.239 1.335 0 40 BDAB CCN(CC)c1ccc2nonc2c1N 2213299 GJFQGIDAXKOEEB-UHFFFAOYSA-N 206.249 1.651 0 40 BDAB O=c1[nH]c2ccccc2n1-c1cccnc1 59053835 PVHFMWYEVYEBCX-UHFFFAOYSA-N 211.224 1.714 0 40 BDAB CC(=O)OCC(=O)Nc1cccc(C(C)=O)c1 3376994 JMAZFKZJLBTGAO-UHFFFAOYSA-N 235.239 1.391 0 40 BDAB CNCCCNCc1ccc(OC)c(OC)c1 57362418 UOKZNFCQBALTDC-UHFFFAOYSA-N 238.331 1.403 0 40 BDAB COC(=O)C[C@]1(C)[C@@H]2CC[C@]1(C)C(=O)C2 103612163 FKSIAZGQUYVQCA-GGZOMVNGSA-N 210.273 1.945 0 40 BDAB C[C@H]1CCCC[C@H]1Nc1cn[nH]c(=O)n1 11991032 LMAZDDIEUUWBEW-JGVFFNPUSA-N 208.265 1.156 0 40 BDAB CN[C@@H](C(=O)O)c1c(C)cc(C)cc1C 37180921 SIRVMODYRYTBLS-LLVKDONJSA-N 207.273 1.957 0 40 BDAB biogenic C[C@H]1Cc2ccccc2N1C(=O)C1CCNCC1 19410325 IZXNYTDXANPLQL-NSHDSACASA-N 244.338 1.964 0 40 BDAB O=C(Nc1ccncc1)N[C@H]1CCN(C2CC2)C1 49029537 OKQPNCBDUVFBSZ-NSHDSACASA-N 246.314 1.440 0 40 BDAB N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O 49649042 NUQCMSALWYGKNK-SECBINFHSA-N 228.654 1.543 0 40 BDAB in-vitro CN1CCC(Oc2ccc(N)cn2)CC1 19754117 IENQWQBCLJIVIS-UHFFFAOYSA-N 207.277 1.137 0 40 BDAB in-vitro Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(C)C 7212634 HOZNEKKUBZOBEY-SSDOTTSWSA-N 246.332 1.614 0 40 BDAB Cc1cnn(CCNCc2ccc(C)o2)c1 71877356 OQERSRRHOMZPMR-UHFFFAOYSA-N 219.288 1.883 0 40 BDAB CC(C)OCCN1CCCC[C@@H]1[C@@H](C)O 69586997 JEUAUMTTZSWWEY-VXGBXAGGSA-N 215.337 1.647 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@H](F)C1 95616713 UIACYDBUYRFVMD-DTWKUNHWSA-N 233.283 1.574 0 40 BDAB in-vitro CC[C@H](NC(=O)c1cc[n+]([O-])cc1)C(C)C 95954868 FSZFIDWTCQGUTA-NSHDSACASA-N 222.288 1.484 0 40 BDAB CCCn1cc(CNc2nncs2)cn1 95992253 UYCDLHVFURATAQ-UHFFFAOYSA-N 223.305 1.757 0 40 BDAB OC[C@@H]1CNC[C@@H]1c1ccc(Cl)s1 307177185 WGPPWTVZVBYNCR-BQBZGAKWSA-N 217.721 1.697 0 40 BDAB COC(=O)NCCc1ccccc1NC(C)=O 3845157 DNCVJPOXAGEBMX-UHFFFAOYSA-N 236.271 1.544 0 40 BDAB biogenic O[C@H]1CCC[C@@H]1N1CCc2ccccc2C1 37489611 OKFSUFYTHUYHCJ-KBPBESRZSA-N 217.312 1.958 0 40 BDAB Cc1cc2c(c(=O)[nH]1)O[C@@H]([C@@H](O)CC(C)C)O2 31161392 OWGDONWQBHBJKL-UFBFGSQYSA-N 239.271 1.188 0 40 BDAB biogenic,in-vitro CC(=O)N1CCC[C@H]1Cc1ccccn1 72382328 NFRPHVJYBCCTFQ-LBPRGKRZSA-N 204.273 1.635 0 40 BDAB OCCn1c([C@H]2CCCN2)nc2ccccc21 37900709 RSOBAXZNTAFAPI-LLVKDONJSA-N 231.299 1.453 0 40 BDAB O=C(O)c1cn(-c2ccnc3ccccc23)nn1 218798169 XNQPWYOQKWPSCG-UHFFFAOYSA-N 240.222 1.514 0 40 BDAB CN(C)[C@@H](Cc1ccc(Cl)cc1)C(=O)O 41248931 ZWKQDYGQUYIUQK-JTQLQIEISA-N 227.691 1.897 0 40 BDAB NCC1CCN(Cc2ccc3c(c2)OCO3)CC1 44512212 RQGVRRHKOHENRE-UHFFFAOYSA-N 248.326 1.586 0 40 BDAB C1CNCCN(C2CCSCC2)C1 42335288 DFJCBZNQKRSIET-UHFFFAOYSA-N 200.351 1.177 0 40 BDAB Cc1cc(=O)[nH]c(-c2ccc(Cl)c(N)c2)n1 225404084 ZWZIGIRBPRRPRZ-UHFFFAOYSA-N 235.674 1.981 0 40 BDAB C[C@@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C 84237418 WKBDQHQZEPPWBJ-SFYZADRCSA-N 200.282 1.343 0 40 BDAB COCc1n[nH]c(-c2ccc(O)c(OC)c2)n1 85384130 AFAXNVOZZLBZNB-UHFFFAOYSA-N 235.243 1.332 0 40 BDAB CC(C)NC(=O)c1cc(-c2cccnc2)on1 40543445 OTGSFNMYNLSCGD-UHFFFAOYSA-N 231.255 1.875 0 40 BDAB CC(=O)NCc1ccc(CN2CCCC2)cc1 44857199 UZENRLJXWOMHLT-UHFFFAOYSA-N 232.327 1.919 0 40 BDAB COC(=O)[C@H](C)N(Cc1cncnc1)C1CCC1 191643981 CWGKMFDSNDUQOI-JTQLQIEISA-N 249.314 1.393 0 40 BDAB COc1ccc(-c2nc(C)cc(=O)[nH]2)cc1N 226106578 DLFRENPJNQOSHN-UHFFFAOYSA-N 231.255 1.336 0 40 BDAB CN1CCN(Cc2ccc(S)cc2F)CC1 95738799 DWESFNATAXRJIY-UHFFFAOYSA-N 240.347 1.862 0 40 BDAB C[C@@H](NC(=O)Nc1ncco1)C1CCOCC1 97377942 CJJXTXZVZNYFKP-MRVPVSSYSA-N 239.275 1.611 0 40 BDAB CCOC(=O)C(F)(F)[C@H](N)c1ccccc1 94568735 NQYXLLDGNIARIB-SECBINFHSA-N 229.226 1.885 0 40 BDAB CCOCC(=O)CC(=O)OC(C)(C)C 238258631 YZDDQGHHKMXLNW-UHFFFAOYSA-N 202.250 1.324 0 40 BDAB C[C@@H](c1ccccc1F)N1CC(=O)N(C)C1 95995981 TZAKMQNUGLNOCU-VIFPVBQESA-N 222.263 1.618 0 40 BDAB CC(=O)N1CCN(CC=C(C)C)C(C)(C)C1 96492517 AJFQIJIMGLHRHS-UHFFFAOYSA-N 224.348 1.895 0 40 BDAB CC[C@@H](C)n1nccc1CNCc1ccn(C)n1 256049601 APOADOSVYOJZGY-LLVKDONJSA-N 247.346 1.877 0 40 BDAB FC1=COc2nc(Br)cn2C1 521824650 MSZWLRCUYGURHO-UHFFFAOYSA-N 219.013 1.849 0 40 BDAB Cc1cnc(NCC2(n3cccn3)CC2)nc1 1339841133 UAOABBVLCHGOEK-UHFFFAOYSA-N 229.287 1.583 0 40 BDAB C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CCC(=O)O 299803659 LYRVASXGONPOPC-YUMQZZPRSA-N 247.291 1.125 0 40 BDAB COC(=O)C[C@@H]1CCCC2(C1)OCCO2 137000653 VTEWEDJARYOWIX-VIFPVBQESA-N 214.261 1.483 0 40 BDAB Cc1ccc(C(=O)N(C)CCCC(=O)O)cn1 36925020 CMQSHQDJJMAMTM-UHFFFAOYSA-N 236.271 1.327 0 40 BDAB O=C(O)COc1ccc(Cl)cc1O 85223864 IJMOEYYLLVJVAS-UHFFFAOYSA-N 202.593 1.509 0 40 BDAB in-vitro COc1ncc(NC(=O)C(C)(C)C)cn1 85471947 CWKNSYNOVWPTSR-UHFFFAOYSA-N 209.249 1.470 0 40 BDAB O=C(CC1OCCO1)c1cccc(F)c1 85652186 UEMXGDOMBAMRHI-UHFFFAOYSA-N 210.204 1.771 0 40 BDAB in-vitro FC(F)(F)C(F)(F)OC1CCNCC1 91252391 HHSZDDMBJHDGPE-UHFFFAOYSA-N 219.153 1.910 0 40 BDAB O=Cc1c(CCC(=O)O)[nH]c2ccccc12 36654 QNWGDIOXNGEWAB-UHFFFAOYSA-N 217.224 1.998 0 40 BDAB NS(=O)(=O)c1cc(F)cc(C(F)(F)F)c1 1189948835 OOKBJMIDVZOLNI-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB CS[C@H]1CC[C@@H](N(C)CCOCCO)C1 96441604 VVYCXIICIBWBDS-MNOVXSKESA-N 233.377 1.211 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]12CC[C@@H](O)C2 606301737 ZQWKNWNFAFHAMT-SKDRFNHKSA-N 227.304 1.911 0 40 BDAB Cc1cccc(NC(=O)C(=O)NC2CCCC2)n1 9857791 RFEGZSOGRMDPLH-UHFFFAOYSA-N 247.298 1.387 0 40 BDAB O=C(NC1CCC(O)CC1)c1cccs1 16430540 GFLPVHKPSTUYNY-UHFFFAOYSA-N 225.313 1.781 0 40 BDAB Nc1nn(C2CCCC2)cc1C(=O)NC1CC1 1548919001 AHKYHDXEFLOXMH-UHFFFAOYSA-N 234.303 1.473 0 40 BDAB CCOC(=O)CSCc1cccnc1 5736802 DUVNVDYJUMEQFV-UHFFFAOYSA-N 211.286 1.878 0 40 BDAB COc1ccc(C[C@H](C)C(=O)O)c(OC)c1 11976636 RCFFEHKELBRIBP-QMMMGPOBSA-N 224.256 1.967 0 40 BDAB O=C1NC(=O)/C(=C/c2c(F)cccc2Cl)N1 12410469 AMBGAORSDPLOIA-YWEYNIOJSA-N 240.621 1.659 0 40 BDAB NC[C@@H]1CCN1C(=O)OCc1ccccc1 16083195 PPUBHDIIKVQLMJ-NSHDSACASA-N 220.272 1.356 0 40 BDAB C[C@@H](O)c1cccc(NS(C)(=O)=O)c1 16576766 NGWOXWYGDUQQDU-SSDOTTSWSA-N 215.274 1.111 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1ccc(F)c(F)c1 169189043 QVTMZYGXPSWCFZ-TVQRCGJNSA-N 241.281 1.868 0 40 BDAB CCO/C=C/B(O)OC(C)(C)C(C)(C)O 169994575 LORSHZFHGTXUKR-BQYQJAHWSA-N 216.086 1.122 0 40 BDAB CCn1cccc1/C=C1/NC(=O)N(C)C1=O 8091010 GRHCLXHXUAPAEU-VQHVLOKHSA-N 219.244 1.031 0 40 BDAB COCCO[C@@H]1CC[C@@H](C(F)(F)F)C[C@H]1N 238850463 BTHKLTHNADHFKV-IWSPIJDZSA-N 241.253 1.708 0 40 BDAB CN(CCCOCc1ccccc1)C(N)=O 252484124 FPDNXKCSUWJNOL-UHFFFAOYSA-N 222.288 1.604 0 40 BDAB CCOc1ccc(C[C@H](CN)C(=O)OC)cc1 20579373 ICUPLUGLVHTNHB-LLVKDONJSA-N 237.299 1.376 0 40 BDAB in-vitro Cn1ccnc1CSc1ncccc1C(=O)O 6589995 FEULECGSDUKZGP-UHFFFAOYSA-N 249.295 1.806 0 40 BDAB O=S1(=O)CCC[C@H]1[C@@H](O)c1ccccc1 1725670 MQYLMSZREIAQMO-QWRGUYRKSA-N 226.297 1.297 0 40 BDAB c1ccc([C@@H]2C[C@@H]2NC2CCNCC2)cc1 44675890 BASFYRLYJAZPPL-KBPBESRZSA-N 216.328 1.884 0 40 BDAB CCNC(=O)CNc1nc2ccccc2s1 35134416 XWVRGSZBJGYKJR-UHFFFAOYSA-N 235.312 1.844 0 40 BDAB CC(=O)N[C@@H]1C(=O)N(CC(C)C)c2ccccc21 100291731 UKBCDPWNBNVVCE-ZDUSSCGKSA-N 246.310 1.866 0 40 BDAB CCO[C@H](C)C(=O)Nc1ncc(C)s1 40523342 MDTVEQCXOBRPEA-SSDOTTSWSA-N 214.290 1.815 0 40 BDAB Cc1ccsc1C(=O)NC[C@H]1CCCO1 22620623 YFJAXMPRQWEIOF-SECBINFHSA-N 225.313 1.965 0 40 BDAB NC(=O)c1ccc(-c2ccccn2)s1 125332 BPSZHKPVINNIBN-UHFFFAOYSA-N 204.254 1.909 0 40 BDAB in-vitro CCn1nc(CC(=O)O)c2ccccc2c1=O 295533 MRTHOHUPDKXDPL-UHFFFAOYSA-N 232.239 1.044 0 40 BDAB CCN(CC)S(=O)(=O)NCc1cccs1 23392806 QPJJANJIIXTDQX-UHFFFAOYSA-N 248.373 1.424 0 40 BDAB Cc1cc(NC(=O)c2nccnc2N)sn1 78995137 MZWIQRBSKIAEQZ-UHFFFAOYSA-N 235.272 1.076 0 40 BDAB CCCCn1cnc2c(SC)nc(N)nc21 1672212 RDWMLSHSWHGYNU-UHFFFAOYSA-N 237.332 1.931 0 40 BDAB O=c1cn[nH]c2c(Br)cccc12 1704371 SIGFMNHXOPEYQN-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB c1cnn(CCNC[C@H]2CCCCO2)c1 42540771 XRPOGTWZENFHIA-LLVKDONJSA-N 209.293 1.042 0 40 BDAB COC(=O)[C@]1(CCC(C)=O)CC[C@H](C)C1=O 1715876 SHCKSZVVWALRFG-UFBFGSQYSA-N 226.272 1.514 0 40 BDAB CCCC[C@@H](CC)CNC(=O)C(=O)NCCC 3178117 CZCSNAWLUPAWNA-LLVKDONJSA-N 242.363 1.845 0 40 BDAB Cc1nnsc1[S@@](=O)c1ccccn1 1385559 NMNHZEWJMTXHOP-CQSZACIVSA-N 225.298 1.408 0 40 BDAB CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N=C3C2 100029965 ZAHOEBNYVSWBBW-XCBNKYQSSA-N 213.302 1.597 0 40 BDAB in-vitro COC(=O)c1cc(OC)c2oc(O)nc2c1 43827854 BVONGQIOYMDMGS-UHFFFAOYSA-N 223.184 1.329 0 40 BDAB O=C(O)Cc1c(Cl)cccc1C(=O)O 57939280 HARZEJOUACLTDB-UHFFFAOYSA-N 214.604 1.665 0 40 BDAB in-vitro Nc1cc(C(=O)N2CCCc3ccccc32)[nH]n1 59594337 NVPPJNJSFJQNNP-UHFFFAOYSA-N 242.282 1.585 0 40 BDAB Cc1cccc(NC(=O)CSCCO)c1 2143844 ZHNKZXXIYBHXBH-UHFFFAOYSA-N 225.313 1.659 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1cc2ccccc2o1 36287121 GPTIFNWADGFGIY-LLVKDONJSA-N 244.294 1.915 0 40 BDAB C[C@H]1CNCCN1CCCOc1ccccc1 54372720 CLLVKAHVFFVNPV-ZDUSSCGKSA-N 234.343 1.749 0 40 BDAB C[C@@H]1CN(c2ncnc3ccccc23)CCO1 48354055 QPITURCPOKXXKV-SNVBAGLBSA-N 229.283 1.855 0 40 BDAB O=C(O)CCCN1CCc2ccccc2C1 11800663 CAMWYBVWBNGDNO-UHFFFAOYSA-N 219.284 1.910 0 40 BDAB CCOc1cc(CNC(=O)[C@@H]2C[C@H]2C)ccn1 60523326 QTTTYFVQJUTBKZ-MWLCHTKSSA-N 234.299 1.753 0 40 BDAB O=C(O)c1cc(=O)n2c(nc3ccccc32)s1 4228097 GDAOQQYGWKOPJM-UHFFFAOYSA-N 246.247 1.607 0 40 BDAB CNC(=S)NCc1ccccc1OC 6329316 MCVXFVQJGKYWOT-UHFFFAOYSA-N 210.302 1.289 0 40 BDAB NC(=O)N1CCC(=NNc2ccccn2)CC1 84613275 YYFLCMDMXZANSI-UHFFFAOYSA-N 233.275 1.024 0 40 BDAB Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)o1 4614242 FKQBFGPLBKOCDT-XPUUQOCRSA-N 213.258 1.376 0 40 BDAB c1ccc(N2CCN(CC3OCCO3)CC2)cc1 71921526 USSRSMIMGDSTGX-UHFFFAOYSA-N 248.326 1.182 0 40 BDAB O=C(O)CN(CC1CC1)C(=O)[C@@H]1C[C@H]1C1CC1 97035486 FMQVZMOEIVOXCK-WDEREUQCSA-N 237.299 1.356 0 40 BDAB O=C(O)CN(C(=O)[C@@H]1C[C@H]1C1CC1)C1CC1 97035522 HPOGEWYZMLYXLG-VHSXEESVSA-N 223.272 1.108 0 40 BDAB Cc1cnccc1N1CCC(C(=O)O)CC1 72266384 IRVAVEBQDKQMBZ-UHFFFAOYSA-N 220.272 1.691 0 40 BDAB in-vitro COc1cccc(-c2ccc(N)nn2)c1F 84933044 XXMYURMLVLDAKV-UHFFFAOYSA-N 219.219 1.874 0 40 BDAB CC(C)[C@@H](Nc1ncc(Cl)cn1)C(N)=O 95975056 UGVBOLIUCVDCNS-SSDOTTSWSA-N 228.683 1.052 0 40 BDAB C[C@H](CC(N)=O)NCCc1ccccc1F 75568162 VSVLASWFAJHTQU-SECBINFHSA-N 224.279 1.222 0 40 BDAB CCOC(=O)CN1CCOC[C@H]1c1ccccc1 76118745 DFVDQMUDSCZISG-ZDUSSCGKSA-N 249.310 1.623 0 40 BDAB Nc1ncnc2c1C(=O)C[C@H](c1ccco1)C2 408712800 SBANVUFAWRLDIP-SSDOTTSWSA-N 229.239 1.565 0 40 BDAB CCn1nccc1C(=O)Nc1ncccc1C 27938671 DHOUQSCZGSVAMD-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB COc1c2c(c(OC)c3oc(=O)ccc13)OCC2 1684856 HJYHGCINTODQEQ-UHFFFAOYSA-N 248.234 1.745 0 40 BDAB biogenic CC1(C)OC(=O)c2ccccc2[C@H]1C(=O)O 34612995 XVVUENMKBOOKHM-VIFPVBQESA-N 220.224 1.804 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CCc2ccccc21 74715916 FKIIIPOERLVTJS-UHFFFAOYSA-N 240.262 1.578 0 40 BDAB CC(=O)N1CCO[C@H](c2cccc(C)n2)C1 72381511 KABROZUIOFUVCF-LBPRGKRZSA-N 220.272 1.310 0 40 BDAB CN(CCN)Cc1ccc(Br)nc1 79421572 XPMJGIJVNLTLOL-UHFFFAOYSA-N 244.136 1.235 0 40 BDAB CCCn1cc(I)cn1 70679535 POEZGGAVBDAFFG-UHFFFAOYSA-N 236.056 1.898 0 40 BDAB CCOC(=O)c1cc(=O)[nH]c2ccc(OC)cc12 8642424 PNBJBGMPLMTKFP-UHFFFAOYSA-N 247.250 1.713 0 40 BDAB biogenic c1nc(C[C@@H]2CCCNC2)cc(N2CCCC2)n1 72386390 UUXHNMKNVPDRBS-LBPRGKRZSA-N 246.358 1.619 0 40 BDAB Cc1ccnc(Cl)c1C(=O)NC1CC1 217731355 TYKRYJOWEHKQQF-UHFFFAOYSA-N 210.664 1.936 0 40 BDAB NCCOC[C@@H]1CCCN(Cc2ccccc2)C1 79390684 SDYPBBWJWPZUGW-OAHLLOKOSA-N 248.370 1.874 0 40 BDAB C[C@H](CNC(=O)C(=O)NC1CC1)c1ccccc1 73742837 PMIWHZVJPXCQRX-SNVBAGLBSA-N 246.310 1.185 0 40 BDAB Nc1ncnc2[nH]c([C@H](O)c3ccccc3)nc12 8617637 DJBFIRMNEBIVID-SECBINFHSA-N 241.254 1.017 0 40 BDAB NNc1cc(-c2nc(C3CC3)no2)ccn1 70451558 BTPUKUHUPDKDFK-UHFFFAOYSA-N 217.232 1.295 0 40 BDAB CC(C)N(C)C[C@@H]1CCCCN1C(=O)[C@H](C)N 79419444 KAQCAABGQLDDHF-RYUDHWBXSA-N 241.379 1.055 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)C1CCNCC1 72208356 XFINCUOTMRNZAA-CQSZACIVSA-N 246.354 1.906 0 40 BDAB C[C@H](SCC(=O)N[C@H](C)C1CC1)C(=O)O 32745094 YHLIVGODCRZVBC-RQJHMYQMSA-N 231.317 1.107 0 40 BDAB CCCn1cccc1CN1CCNCC1 225309802 AALRMJIPXLLGIY-UHFFFAOYSA-N 207.321 1.303 0 40 BDAB O=C(O)[C@@H]1NCC[C@H]1c1cccc(F)c1 83987291 CHUPKCBCMLACTB-VHSXEESVSA-N 209.220 1.356 0 40 BDAB NC1(c2ccc3c(c2)OC(F)(F)O3)CC1 82965696 QLRXSZRQVDKVOA-UHFFFAOYSA-N 213.183 1.956 0 40 BDAB CCOc1cccc2c1N(C)C[C@@H](CN)C2 83017598 VYDZZJINJXHJEH-SNVBAGLBSA-N 220.316 1.653 0 40 BDAB CCOC(=O)Cc1c(C)n[nH]c1OCC 225792867 VWXYVDFNBGVUSS-UHFFFAOYSA-N 212.249 1.222 0 40 BDAB CCc1ccc(-n2nccc(C(=O)O)c2=O)cc1 225790721 DKYYALZWYSXYSN-UHFFFAOYSA-N 244.250 1.493 0 40 BDAB CC(C)Oc1cccc(C(=O)C(=O)O)c1 95731640 HFNFQTWIURQYSH-UHFFFAOYSA-N 208.213 1.741 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H](N)C1(C)C 95742967 LMCOQMMIAHCCFN-YUMQZZPRSA-N 214.309 1.637 0 40 BDAB c1nc(-c2nc([C@@H]3CCOC3)no2)cs1 96462710 GMMRKLHDVSCJCC-ZCFIWIBFSA-N 223.257 1.697 0 40 BDAB Cc1cccc([C@@H]2N[C@H](C(=O)O)CS2)n1 96170781 NWULAZSWWCOTGJ-DTWKUNHWSA-N 224.285 1.178 0 40 BDAB CC(C)(C)[C@H]1OCCC[C@@H]1CNS(C)(=O)=O 98010535 XEXUHZUBOOJHBY-ZJUUUORDSA-N 249.376 1.377 0 40 BDAB COC[C@@H](N[C@H]1CC(=O)N(C2CC2)C1)C(C)C 90182127 SJNIRGLWSDIWDS-CMPLNLGQSA-N 240.347 1.010 0 40 BDAB CCOC(=O)c1cnc2cccnc2c1N 95534973 SRXIWKKESHTBKL-UHFFFAOYSA-N 217.228 1.389 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(F)cc1 242574929 NKBPKNOHJPXKNO-MXWKQRLJSA-N 243.303 1.054 0 40 BDAB CCn1nccc1CNCc1ccnn1C(C)C 256054268 VQUPVWPUFZJETK-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB CCn1cc(CNc2cnn(CCO)c2)c(C)n1 256052603 NYTYRUCWAZVDQQ-UHFFFAOYSA-N 249.318 1.012 0 40 BDAB CC(C)(O)Cn1c(N)nc2ccc(F)cc21 675082058 RYBUKTFWWZZJTO-UHFFFAOYSA-N 223.251 1.529 0 40 BDAB CCCCC(=O)N1CCC[C@@H](n2cncn2)C1 72272157 RAVYXBMZTVIRBQ-LLVKDONJSA-N 236.319 1.632 0 40 BDAB CNC(=O)c1cccc(NC(=O)NC2CC2)c1C 44177673 IZEJCRRSXJGBRQ-UHFFFAOYSA-N 247.298 1.639 0 40 BDAB c1ccc(-n2nnnc2NC[C@H]2CCOC2)cc1 37988107 JYVNDNDFPOPQPQ-SNVBAGLBSA-N 245.286 1.111 0 40 BDAB Cc1ccc(CCC(=O)N2CC[C@H](N)C2)cc1 52946126 XJKAJWRWFCZPMB-ZDUSSCGKSA-N 232.327 1.487 0 40 BDAB CSc1nc(C)cc(C(=O)NC(C)C)n1 40108597 CQFVJJOXXNWQQN-UHFFFAOYSA-N 225.317 1.645 0 40 BDAB O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CCSCC1 102366045 NLMBMYYTCVWVPZ-OPRDCNLKSA-N 227.329 1.129 0 40 BDAB Cc1cnn2c(N)cc(-c3cnn(C)c3)nc12 1548918934 SMWIIUXTHOREHN-UHFFFAOYSA-N 228.259 1.020 0 40 BDAB CO[C@H]1CCCN(c2cc(C)nc(C)n2)C1 263938192 DFBIQUMYIFBZMV-NSHDSACASA-N 221.304 1.709 0 40 BDAB O=S1(=O)CC[C@H](OCc2ccccc2)C1 5279042 CREJFXNRESKQFT-NSHDSACASA-N 226.297 1.390 0 40 BDAB C[S@](=O)c1cc(=O)c2ccccc2s1 5811377 KVLAIBRBZGWARL-CQSZACIVSA-N 224.306 1.999 0 40 BDAB COCn1ccnc1C(=O)c1ccccc1 13207383 AARPULVGYRPHNR-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB Cc1cc2[nH]ncc2cc1NC(N)=S 13598844 NWVUGPRSNMHENF-UHFFFAOYSA-N 206.274 1.527 0 40 BDAB [O-][N+]1=CC(c2ccccc2)=[N+]([O-])[C@H]2CCCC[C@H]21 169302070 HHSCFCYOSJBGHY-OLZOCXBDSA-N 244.294 1.892 0 40 BDAB FC(F)CNc1nccnc1C1CCNCC1 205697924 FUSYZLRWEFWYPM-UHFFFAOYSA-N 242.273 1.621 0 40 BDAB COC(=O)/C(=C/c1ccccc1OC)NC(C)=O 38235630 KJLZOXIMSGCBRV-FLIBITNWSA-N 249.266 1.345 0 40 BDAB Clc1ccc(-c2nc3[nH]ncn3n2)cc1 6251462 BSIJNTKLVMLGRF-UHFFFAOYSA-N 219.635 1.773 0 40 BDAB CS[C@@H]1CCN(C(=O)c2ccncc2)C1 618254179 MITSDFVHPYSTLH-SNVBAGLBSA-N 222.313 1.659 0 40 BDAB c1cnn(-c2cc(NC[C@H]3CCCO3)ncn2)c1 1888856544 RLYIAVPVAXEZBA-SNVBAGLBSA-N 245.286 1.253 0 40 BDAB CCCNC(=O)[C@H](C)NC(=O)Nc1ccccc1 14234708 KYAOHWKQXFAWKL-JTQLQIEISA-N 249.314 1.723 0 40 BDAB O=C(O)C1(Oc2ccc(F)cc2)CCOCC1 41945549 NIKXZTPSOFCMGV-UHFFFAOYSA-N 240.230 1.838 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)CCF)CC[C@@H]2O1 1565551358 CTSDKKTXRUCWKC-GUBZILKMSA-N 215.268 1.372 0 40 BDAB CCOC(=O)C(C)(C)I 34456229 AYVTVRNTNCEPSH-UHFFFAOYSA-N 242.056 1.763 0 40 BDAB in-vitro CC(C)[C@H](O)CN1C[C@@H]2CCC[C@]2(CO)C1 585123509 JBWZMVUWRSACOI-YNEHKIRRSA-N 227.348 1.098 0 40 BDAB c1ccc([C@H]2C[C@H]2NC2CCNCC2)cc1 44675893 BASFYRLYJAZPPL-ZIAGYGMSSA-N 216.328 1.884 0 40 BDAB NCCCOc1cccc2cccnc12 20297041 MNYFCKIQWAXRBS-UHFFFAOYSA-N 202.257 1.962 0 40 BDAB in-vitro CCOC(=O)Cc1ccc(N2CCNCC2)cc1 20357980 GJEGLLLELOJLLI-UHFFFAOYSA-N 248.326 1.202 0 40 BDAB CCCCN1C(=O)N[C@]2(CCSC2)C1=O 40490089 MZTPAXDTFFFGJJ-JTQLQIEISA-N 228.317 1.214 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ccc[n+](C)c1 174820 ZKXLGJXFNSDYJD-CYBMUJFWSA-N 219.308 1.585 0 40 BDAB biogenic CC/C=C(\C)C(=O)N1CCO[C@H](CC)C1 101395509 VPYJVDCDPXPNNL-CDCCAWJDSA-N 211.305 1.980 0 40 BDAB CC(C)n1ncc2cc3c(nc21)C(=O)OCC3 32627079 ZPBGNXHOCLPLIW-UHFFFAOYSA-N 231.255 1.725 0 40 BDAB in-vitro O[C@H](CNc1ncccn1)c1ccccc1 306 OHHIAWWXDMYFGP-LLVKDONJSA-N 215.256 1.622 0 40 BDAB in-man CCCOc1ccc(CNn2cnnc2)cc1 97673652 CKALIAJKDVAROX-UHFFFAOYSA-N 232.287 1.811 0 40 BDAB COc1ccc(NC(=O)c2ccc(O)nn2)cc1 545852 YFGBBZYDPILOCR-UHFFFAOYSA-N 245.238 1.443 0 40 BDAB C[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CO 1437823 UTMNXWWPFKMQRA-TZMCWYRMSA-N 249.310 1.202 0 40 BDAB C=COC(=O)N[C@@H](C(=O)O)[C@@H](C)CC 1720045 JSCRNELFFZZNRI-NKWVEPMBSA-N 201.222 1.355 0 40 BDAB O=C(COC(=O)c1ccc(F)cc1)NC1CC1 3510851 RMMPFGMWIIZGMG-UHFFFAOYSA-N 237.230 1.261 0 40 BDAB CCSc1nc2c(c(=O)n1C)SCC2 4339286 YJCPLTUVIRMEJV-UHFFFAOYSA-N 228.342 1.541 0 40 BDAB CSc1nc(N(C)C)c2[nH]c(Cl)nc2n1 4353722 DTIVGQBONZAYLG-UHFFFAOYSA-N 243.723 1.794 0 40 BDAB C[C@H](CC(=O)Nc1ccccn1)N1CCCC1 1398906 AELNGBFNKLFIAV-LLVKDONJSA-N 233.315 1.895 0 40 BDAB CSc1cc(C(=O)O)nc(Cl)n1 107251476 VQQQPMGAXDUGGP-UHFFFAOYSA-N 204.638 1.550 0 40 BDAB OC1[C@]23CCC[C@@]2(C3)C(O)[C@@]23CCC[C@@]12C3 104289601 OOCVEKZQVWCOPA-IJIPSMSCSA-N 220.312 1.843 0 40 BDAB Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=S 26475757 KXSQSDHGSAZIEO-UHFFFAOYSA-N 240.719 1.899 0 40 BDAB O=C(OCCN1CCCC1=O)c1ccco1 3258390 MAWNHCWAHWUCKS-UHFFFAOYSA-N 223.228 1.059 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccco1 44893791 SZSMBTTUJZGJON-JTQLQIEISA-N 222.288 1.494 0 40 BDAB CC(C)NC(=O)COC(=O)/C=C/c1ccco1 3309589 XDFMJRYBNHCWKP-AATRIKPKSA-N 237.255 1.361 0 40 BDAB CC[C@@](C)(NCc1ccc(F)cc1)C(N)=O 95415764 AHBHCVDAGYSXCI-GFCCVEGCSA-N 224.279 1.569 0 40 BDAB O=C(O)[C@H](c1ccccc1)N1CCCC1=O 36960403 JEZXSMOLJOXBRE-NSHDSACASA-N 219.240 1.435 0 40 BDAB N[C@H](CO)c1ccc(OC(F)(F)F)cc1 36949486 ZWWLHDJVEDSDGM-MRVPVSSYSA-N 221.178 1.577 0 40 BDAB O=C(O)CCn1ccc(C(F)(F)F)n1 2537069 ZTWFJHAQKMQGDY-UHFFFAOYSA-N 208.139 1.377 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)Nc1ccccn1 46465095 OBBOPOGQPBLYPE-SNVBAGLBSA-N 245.286 1.488 0 40 BDAB c1coc(COCc2ncn3c2CNCCC3)c1 306124821 CALHMRRQRYWLPK-UHFFFAOYSA-N 247.298 1.686 0 40 BDAB OCC[C@@H]1CCN(Cc2ccccc2)C1 4202967 KVOKJZAQCLKPGS-ZDUSSCGKSA-N 205.301 1.891 0 40 BDAB in-vitro CC(C)(C)c1n[nH]c(N2CCCCC2)nc1=O 5154642 YWWPFKCRQGDYLH-UHFFFAOYSA-N 236.319 1.453 0 40 BDAB COCCNC(=O)/C=C/c1ccc(C)o1 6278758 HYLUTNDYOXAUFN-AATRIKPKSA-N 209.245 1.364 0 40 BDAB CS(=O)(=O)CCN1CCC[C@H]1c1ccc[nH]1 65536667 NLFQNCOBGIXXIW-NSHDSACASA-N 242.344 1.196 0 40 BDAB c1ccc(CCCO[C@H]2CCNC2)cc1 14632018 CBOQLKCMPYOHGQ-ZDUSSCGKSA-N 205.301 1.998 0 40 BDAB in-vitro O=C(O)c1ccc2[nH]c3c(c2c1)CNCC3 14951238 UZNWFVREQIRICS-UHFFFAOYSA-N 216.240 1.512 0 40 BDAB biogenic,in-vitro COCCNC(=S)NN1[C@@H](C)CCC[C@@H]1C 15348234 NHPSOKIFTXWCBP-UWVGGRQHSA-N 245.392 1.275 0 40 BDAB CCC[C@H](NC(=O)c1ncoc1C)C(=O)OC 91142756 BEOSZMURZWRDDW-QMMMGPOBSA-N 240.259 1.055 0 40 BDAB Cc1ccccc1CN1CCC(C(N)=O)CC1 8317310 USOOXQTUAKLRLZ-UHFFFAOYSA-N 232.327 1.692 0 40 BDAB Cc1nc(NC(=O)CCCOC(C)C)n[nH]1 97107293 HCICSXHASPYQTG-UHFFFAOYSA-N 226.280 1.257 0 40 BDAB COC(=O)c1ccc2c(c1)NCCN2C 82378803 UXTSXZMEEKFZKY-UHFFFAOYSA-N 206.245 1.335 0 40 BDAB Nc1cc(NCc2ccccn2)ncn1 82427776 NYJVENLGGSPAMA-UHFFFAOYSA-N 201.233 1.066 0 40 BDAB CC[C@H](O)[C@H]1CCCCN1C(=O)NC1CC1 71908602 SOVOLJBDVLEHGB-MNOVXSKESA-N 226.320 1.484 0 40 BDAB c1ccc(CN2CCCC[C@@H]2c2nc[nH]n2)nc1 97055813 VHHQSGJMWIVXGL-GFCCVEGCSA-N 243.314 1.927 0 40 BDAB COCCC1(C(=O)Nc2ccncc2F)CC1 95979535 MDIXAJVLHXWILK-UHFFFAOYSA-N 238.262 1.976 0 40 BDAB O=C1Nc2c(cc(F)c(F)c2F)C1=O 22221960 PEUYIHPRMAETGU-UHFFFAOYSA-N 201.103 1.239 0 40 BDAB COC(C)(C)CNC(=O)N[C@@H]1C=CCCC1 89761766 NYJWQBQNHDVXPC-SNVBAGLBSA-N 226.320 1.819 0 40 BDAB CCOc1cc(C(=O)N2CCCC2)ccn1 89991013 KFVPPPFSXSZQHA-UHFFFAOYSA-N 220.272 1.716 0 40 BDAB CCOC(=O)c1cccc(O[C@@H]2CCNC2)c1 38580815 FSMDWXPZBAVXNG-GFCCVEGCSA-N 235.283 1.604 0 40 BDAB O=C(Cn1cc(-c2ccccc2)nn1)NC1CC1 123080266 OBZGYMNOFKIWMM-UHFFFAOYSA-N 242.282 1.224 0 40 BDAB CC(C)(Nc1ccccc1)[C@H](CN)CO 72210375 JFCNGEAJUFXKRD-SNVBAGLBSA-N 208.305 1.444 0 40 BDAB Cc1cc(CN)cnc1I 72225951 FTEVTWPXTHMTEG-UHFFFAOYSA-N 248.067 1.453 0 40 BDAB N[C@@H]1C[C@@]12CCCN(Cc1ccccc1)C2 216407572 HRHOQWHMSDKGIB-ZIAGYGMSSA-N 216.328 2.000 0 40 BDAB CCOC(=O)CC(=O)c1ccc(OC)cc1O 71614881 QFCKMTRRRKCPDC-UHFFFAOYSA-N 238.239 1.537 0 40 BDAB COc1ccccc1C[C@H](OC)C(=O)O 72323957 MKLYBLYBETWWRI-JTQLQIEISA-N 210.229 1.337 0 40 BDAB biogenic O=C(NC[C@@H]1CCCNC1)c1ccsc1 40434221 POAITPDWFLPKTR-SECBINFHSA-N 224.329 1.478 0 40 BDAB Cc1ccc(C)c(C2=NO[C@H](C(=O)O)C2)c1 49669984 XCEGVXYQUJAHLU-NSHDSACASA-N 219.240 1.881 0 40 BDAB N=C(N)CS(=O)(=O)Cc1ccc(Cl)cc1 228948347 HXOIVAVRNMXZAN-UHFFFAOYSA-N 246.719 1.191 0 40 BDAB COC(=O)[C@H]1C[C@@H](C)O[C@@H]1C(F)(F)F 225764407 HFYBCNXFHPLOBR-SRQIZXRXSA-N 212.167 1.515 0 40 BDAB Nc1cc(C(=O)O)cc(C(F)(F)F)n1 95761244 WUSDNQRKIXQIQG-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB COC(=O)c1cccc2c1C(=O)CCN2 238413329 JKBLYKRNKJVCDB-UHFFFAOYSA-N 205.213 1.472 0 40 BDAB O[C@@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1ccccc1 96200042 YGNNPJYPCIQFKX-QLFBSQMISA-N 247.338 1.453 0 40 BDAB C[C@H]1CCCCCN1C(=O)[C@H]1CN(C)CCO1 96444725 PZOUJUKVOGQMEE-NWDGAFQWSA-N 240.347 1.108 0 40 BDAB CC(C)CN1CCOC2(CCNCC2)C1 96531587 PNXDCYNSECDPBD-UHFFFAOYSA-N 212.337 1.097 0 40 BDAB NC(=O)c1nc2ccc(Br)cc2o1 95635276 CEPSYFXCUFTLTE-UHFFFAOYSA-N 241.044 1.689 0 40 BDAB CCCS(=O)(=O)NC[C@H]1CCO[C@@H]1C(C)C 96454038 FIMCPGVHWWDVDV-GHMZBOCLSA-N 249.376 1.377 0 40 BDAB COc1ccc(Cn2cc([C@H](C)O)nn2)cc1 95093603 GZACXKXTCLWLRP-VIFPVBQESA-N 233.271 1.388 0 40 BDAB O=C(O)c1cn2c(Br)cnc2s1 98209999 LBKQUWIXQGHDOV-UHFFFAOYSA-N 247.073 1.857 0 40 BDAB FC(F)(F)c1cc(N2CCCNCC2)ncn1 96516870 YNOGQVZXFVQSRC-UHFFFAOYSA-N 246.236 1.295 0 40 BDAB Cc1cccc2[nH]c(=S)n(C)c(=O)c12 139260055 UUIUYYYZHYCCLQ-UHFFFAOYSA-N 206.270 1.905 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CNC[C@H]1C[C@@H](F)C2 168661715 SDKJKWIPIMWOFN-KBVBSXBZSA-N 244.310 1.601 0 40 BDAB O=C(Cc1ccccc1F)NC1(C(=O)O)CC1 95961392 RIGMIFFMWQSUPL-UHFFFAOYSA-N 237.230 1.102 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)CSCCO 8268766 IKEYATDRZLXRDW-VHSXEESVSA-N 231.361 1.407 0 40 BDAB C[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O 5920701 NGTUAZVXHJBAKJ-ZETCQYMHSA-N 233.223 1.284 0 40 BDAB CCCNC(=S)Nc1nccc(C)n1 13786239 RXEAKMJRXCMOLK-UHFFFAOYSA-N 210.306 1.481 0 40 BDAB O=C(c1n[nH]cc1Cl)N1CCSCC1 15931636 QTJYLIBRZCZYSM-UHFFFAOYSA-N 231.708 1.252 0 40 BDAB CCCCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 17327662 SHCKCMTWLHAGJR-VLEAKVRGSA-N 237.299 1.339 0 40 BDAB C[C@H]1C/C(=C\c2ccc(N)cc2)C(=O)O1 17379516 QQKQYJFHHSTKSW-VKHJRQFRSA-N 203.241 1.988 0 40 BDAB COc1ccc2c(c1)C(=O)C[C@H](C(=O)O)C2 6411789 GRRNXEVVNQAKKP-MRVPVSSYSA-N 220.224 1.525 0 40 BDAB O=C(O)c1cc(S)c(C(=O)O)cc1S 31374559 YYGZWQNDFRCZIF-UHFFFAOYSA-N 230.266 1.660 0 40 BDAB CC[C@H]1CCCCN1C(=O)CN(C)C(=O)OC 40540720 HJSYOQUGRODHIZ-JTQLQIEISA-N 242.319 1.476 0 40 BDAB COCCNc1nnc([C@H]2CCOC2)s1 12158431 PPTYSXODWDNOIB-ZETCQYMHSA-N 229.305 1.100 0 40 BDAB COC(=O)c1cnc(Cl)c(C)c1OC 575442455 ZLJRWSCGLGWSSK-UHFFFAOYSA-N 215.636 1.839 0 40 BDAB C/C=C/C(=O)N1CC[C@@H](Oc2ccccn2)C1 253474552 HTYVBJZFIHXBKS-XGQHYKRYSA-N 232.283 1.637 0 40 BDAB COC(=O)[C@@H]1CCCN1Cc1cccc(F)c1 50048336 SHMHYWQCPSHDBA-LBPRGKRZSA-N 237.274 1.963 0 40 BDAB Nc1ccc2c(c1)C(=O)N(c1ccncc1)C2=O 20244459 NEBHGLXFFNHNRJ-UHFFFAOYSA-N 239.234 1.464 0 40 BDAB Cc1cc(C)nc(N2CCCC[C@H]2CCO)n1 40432301 WQTJGNIUUWLNFR-LBPRGKRZSA-N 235.331 1.835 0 40 BDAB OC[C@H]1CCCN(c2ncnc3ccccc23)C1 32806223 XHGWXDCKWSINAY-NSHDSACASA-N 243.310 1.839 0 40 BDAB Cc1cnc(C(=O)NCCc2cccnc2)cn1 22992719 FVVONUJNMCBVRV-UHFFFAOYSA-N 242.282 1.153 0 40 BDAB O=C(Cn1ccccc1=O)c1ccc(O)cc1O 148139 USWAOAUWRSYBAH-UHFFFAOYSA-N 245.234 1.142 0 40 BDAB CCc1nc([C@@H]2CCCN2Cc2ncc[nH]2)no1 78806142 QYVABPCEOASLHO-VIFPVBQESA-N 247.302 1.692 0 40 BDAB OCCS[C@H](O)C(Cl)(Cl)Cl 2044089 MAPOLJBDVHMJJY-VKHMYHEASA-N 225.524 1.401 0 40 BDAB CC(C)C(=O)NCc1ccc(-n2cccn2)nc1 12538456 FRYJMMMGDYJPAK-UHFFFAOYSA-N 244.298 1.540 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1 12504816 MHJFYCQGHIHUSB-JTQLQIEISA-N 241.674 1.992 0 40 BDAB Cc1ccc2nc(N(C)C)nc-2c2[nH]c(=O)[nH]c12 8652721 UWSVWGAKAIBITM-UHFFFAOYSA-N 243.270 1.125 0 40 BDAB O=C(O[C@H]1CCOC1)c1n[nH]c2c1CCCC2 107007826 YZSZDYDUEGRHKU-QMMMGPOBSA-N 236.271 1.234 0 40 BDAB CCCc1nc(CN2CCNC(=O)C2)cs1 43579606 GTXGEKUDVAIEOV-UHFFFAOYSA-N 239.344 1.027 0 40 BDAB CCNC(=O)C[C@@H](CC(=O)O)c1ccccc1 57525378 VNTVOMAAYIDPSS-NSHDSACASA-N 235.283 1.771 0 40 BDAB N[C@H](CCSc1ccccc1)C(=O)O 1725390 CXRJWCGBHXIRIE-SECBINFHSA-N 211.286 1.581 0 40 BDAB in-vitro CC12C[C@@H]3C[C@@H](C1)CC(NCCO)(C3)C2 104157512 VBQZFPPQBLEIHD-ZSVAQUKISA-N 209.333 1.927 0 40 BDAB COc1ccccc1[C@@H]1C[C@@H](CO)CN1 108351328 CIPYJJFOPZERCR-KOLCDFICSA-N 207.273 1.338 0 40 BDAB COc1ccc(F)cc1C(=O)Nc1cn[nH]c1 36393326 KQGDRSWMEOKTOC-UHFFFAOYSA-N 235.218 1.810 0 40 BDAB COCCN(Cc1ccco1)C(=O)[C@@H]1C[C@@H]1C 45417121 WPXCXJSULUMHEI-CMPLNLGQSA-N 237.299 1.911 0 40 BDAB O=C1COc2c(cnc3ccccc23)N1 115455327 HFSVXGWCDCXVIG-UHFFFAOYSA-N 200.197 1.566 0 40 BDAB Cn1nnnc1SCc1nnsc1Cl 29990510 BLEKQHBUUGWXQE-UHFFFAOYSA-N 248.724 1.007 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)c1ccco1 2767586 OLEUUHRDCWBENE-UHFFFAOYSA-N 219.244 1.285 0 40 BDAB O=C(NC1CCC(O)CC1)OCC(F)(F)F 38342197 JZCBNRKVGLXJNQ-UHFFFAOYSA-N 241.209 1.578 0 40 BDAB in-vitro Cn1ccnc1-c1nc2ccccc2[nH]c1=O 13152749 MYRRYYMORBWNDM-UHFFFAOYSA-N 226.239 1.324 0 40 BDAB COc1ccc(-n2cnnc2S)cc1 6476372 AORBDCJKXDLPCC-UHFFFAOYSA-N 207.258 1.565 0 40 BDAB in-vitro C[C@H](CNC(=O)c1cccs1)n1cncn1 4988367 QQMBWFZPMWEYOR-MRVPVSSYSA-N 236.300 1.331 0 40 BDAB CC(C)CNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 5907867 TWKDXCVAKKUTGH-NXEZZACHSA-N 225.288 1.426 0 40 BDAB CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1cccs1 68576331 QKMBIOAOPNQEAH-XCBNKYQSSA-N 239.296 1.742 0 40 BDAB in-vitro CC(=O)NCC(=O)N(C)[C@H]1CCc2ccccc21 32908500 HXGZDERHGNFGPF-ZDUSSCGKSA-N 246.310 1.268 0 40 BDAB Cc1csc(NC(=O)Cn2ccccc2=O)n1 8429402 XJNCAOXNXLPCJH-UHFFFAOYSA-N 249.295 1.252 0 40 BDAB N[C@H]1CCCN(C(=O)[C@@H]2COc3ccccc32)C1 70392874 AJWRAPQZIRBHQJ-CMPLNLGQSA-N 246.310 1.112 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccccc1Cl 8699268 SLESECKAUTVEET-NXEZZACHSA-N 239.702 1.816 0 40 BDAB in-vitro Cc1cccc(O)c1NC(=O)c1ccon1 97048556 NSGVJGOSTDVZLA-UHFFFAOYSA-N 218.212 1.941 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(Cl)c2)CCN1 62619110 LSICRKDHQWSCCO-VIFPVBQESA-N 238.718 1.774 0 40 BDAB CC(=O)N/C(=C\c1cc(F)ccc1F)C(=O)O 32098688 OREMKVNIDVHGGO-YHYXMXQVSA-N 241.193 1.526 0 40 BDAB Clc1ncc(CNC[C@@H]2CCCNC2)s1 72203552 UOEOFNWUBKKAJY-MRVPVSSYSA-N 245.779 1.886 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)[C@H]([C@H](N)C(=O)O)C2 72210456 WALVRSLOXOEXQZ-PHGLEFOZSA-N 211.305 1.861 0 40 BDAB O=C(O)C1(c2cccc(Cl)c2)COC1 75136201 CSSWOQPCIFLTMZ-UHFFFAOYSA-N 212.632 1.693 0 40 BDAB COC(=O)c1cccc(Cl)c1-n1cnnc1 72210103 MNSBBTGFEDENHZ-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB CC(C)CN1CCC[C@@H]1c1cccc(C(N)=O)n1 72379392 LMGQXJFAAKNEQI-CYBMUJFWSA-N 247.342 1.973 0 40 BDAB CCCn1nnc(NCc2ccc(OC)cc2)n1 32617017 RDISWFSWKQPJJX-UHFFFAOYSA-N 247.302 1.704 0 40 BDAB CCS(=O)(=O)CC(=O)c1c(C)coc1C 217743295 QAKQRXOEGLFRTF-UHFFFAOYSA-N 230.285 1.514 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1[C@@H]2N 71373453 KBFKGKCNVPZMHL-XHNCKOQMSA-N 212.293 1.343 0 40 BDAB Cc1nn(CC2(O)CCOCC2)c(C)c1C 195578498 RRJNAXSLQRDEKW-UHFFFAOYSA-N 224.304 1.350 0 40 BDAB C[C@@H](C[C@@H](N)CC(=O)O)c1ccccc1 44216339 LXVZGGJXEBABOG-GXSJLCMTSA-N 207.273 1.982 0 40 BDAB CCn1nc([C@H](O)C2(CN)CCC2)cc1C 85395985 GFHNXVALQIENKN-NSHDSACASA-N 223.320 1.374 0 40 BDAB O=C(NCC(F)(F)F)[C@@H]1CCCCCN1 82737780 AIURGJHWXGAAQE-ZETCQYMHSA-N 224.226 1.197 0 40 BDAB O=C(O)c1cc(F)c(Br)cn1 238646134 AHZCWQLROSXJID-UHFFFAOYSA-N 219.997 1.681 0 40 BDAB COc1c(C)cccc1CNCCN(C)C 95094944 CGGNAZPEWJZJBR-UHFFFAOYSA-N 222.332 1.655 0 40 BDAB CCOC(=O)C(=O)c1ccc(F)cc1OCC 95730609 BYQXJWAFWIODLP-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB Cc1ncnc2c1CCN(Cc1ccoc1)CC2 96058588 KANQKWROIAVWJV-UHFFFAOYSA-N 243.310 1.979 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)C1(O)CCCC1 98019361 XVOJDDMPZFZWEW-GHMZBOCLSA-N 225.332 1.986 0 40 BDAB O=c1c(Cl)c(Cl)cnn1CC1CC1 98175272 WSCDWDUUWQDAOE-UHFFFAOYSA-N 219.071 1.960 0 40 BDAB COc1ccc([C@@H]2COC(=O)[C@H]2C(=O)O)cc1 252481370 CKBVORIXADHGSD-VHSXEESVSA-N 236.223 1.036 0 40 BDAB CC(=O)OCC(=O)c1cc(F)ccc1C 382684456 DJXWVCZOVGIYKA-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB Cc1nsc(I)n1 95936692 CROMKMCAZNXRCV-UHFFFAOYSA-N 226.042 1.451 0 40 BDAB CCOC(=O)C(=O)CC(=O)[C@H]1CC[C@@H]1C 575423837 RRFGTNZIJWHJJN-YUMQZZPRSA-N 212.245 1.124 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@H]2C1=O 953091102 AUEBDNZJJXDWHN-JGVFFNPUSA-N 211.261 1.790 0 40 BDAB Cc1ccn(Cc2nnc(C3CCC3)o2)n1 97229729 GIUNFEGIRYCAEV-UHFFFAOYSA-N 218.260 1.890 0 40 BDAB CSC[C@H](C)C(=O)N(CC(=O)O)C1CC1 95969894 SZKQOSKVTBZUGA-ZETCQYMHSA-N 231.317 1.061 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)c1cn[nH]c1 229874927 PAGQXFSRGPLPCD-SSDOTTSWSA-N 211.265 1.995 0 40 BDAB O=C(/C=C/c1cccs1)N1CCNCC1 19442388 SLQIYDKYEFNIBT-ONEGZZNKSA-N 222.313 1.193 0 40 BDAB in-vitro O=C1CC(=O)CC(c2ccccc2O)C1 100014318 UZWFKQHAFREZSD-UHFFFAOYSA-N 204.225 1.798 0 40 BDAB CNS(=O)(=O)c1ccc(F)c(C)c1 41091280 BPLHOEKWWZHASQ-UHFFFAOYSA-N 203.238 1.042 0 40 BDAB C[C@](N)(C(=O)O)c1ccccc1C(F)(F)F 19510198 RKHPPUFRDFRFML-SECBINFHSA-N 233.189 1.964 0 40 BDAB O=C(N[C@H]1CCn2nccc2C1)c1ccco1 253472149 JUQLURJQGPDECY-VIFPVBQESA-N 231.255 1.221 0 40 BDAB CN1C(=O)c2cccc(NC(=O)C3CC3)c2C1=O 23224632 PUFGDVTUPGTYRI-UHFFFAOYSA-N 244.250 1.261 0 40 BDAB Cc1ccc(-c2csc3ncn(N)c(=O)c23)o1 2886804 QGWFNNYHZRIIAR-UHFFFAOYSA-N 247.279 1.740 0 40 BDAB COC(C)(C)ON1C(=O)c2ccccc2C1=O 34103900 JNUZKTIJNKJCSQ-UHFFFAOYSA-N 235.239 1.597 0 40 BDAB Nc1ccccc1OCCSCC(=O)O 8703273 KOBGYEQBVSEPNX-UHFFFAOYSA-N 227.285 1.465 0 40 BDAB O=C(O)C1(C(=O)Nc2ccccc2)CC1 50289581 KDXROTVXLGAFGW-UHFFFAOYSA-N 205.213 1.490 0 40 BDAB in-vitro CCCCS(=O)(=O)Nc1ccc(N)cc1F 20157303 MBESRBYEKGREHK-UHFFFAOYSA-N 246.307 1.950 0 40 BDAB in-vitro NNc1ccc(C(=O)Nc2cccc(F)c2)cn1 51096307 YSLBQEQESDSGGN-UHFFFAOYSA-N 246.245 1.759 0 40 BDAB O=C(N[C@@H]1CCNC1)c1cc2c(s1)CCC2 52092973 ADOWQSLHWRQGDR-SECBINFHSA-N 236.340 1.329 0 40 BDAB CC(C)Oc1ccc([C@@H](CN)CC(N)=O)cc1 518358 FECWMCGBKDFAHF-LLVKDONJSA-N 236.315 1.392 0 40 BDAB biogenic C[C@H](NCCN(C)C)c1nc2ccccc2n1C 22170457 SCWUBMAAGZDGKE-NSHDSACASA-N 246.358 1.786 0 40 BDAB CCOC(=O)C[C@@H](N)c1ccc(O)cc1 372193 ZOXRAHKFGDRAOV-SNVBAGLBSA-N 209.245 1.345 0 40 BDAB C[C@@H](O)CNCc1cnn(-c2ccc(F)cc2)c1 77399235 MKNIHKDVOBIUSF-SNVBAGLBSA-N 249.289 1.482 0 40 BDAB COC(=O)[C@H](C)Oc1cccc(OC)c1 1459132 BYTLLGMOFAYVRH-QMMMGPOBSA-N 210.229 1.636 0 40 BDAB COC(=O)[C@@H]1CC[C@@](C)(C(N)=O)C1(C)C 1679965 ICJYRSYOGXZDBJ-CPCISQLKSA-N 213.277 1.087 0 40 BDAB O=c1ccnc(Nc2cccc(F)c2)[nH]1 1281344 WSYXHLXWEAHHNX-UHFFFAOYSA-N 205.192 1.653 0 40 BDAB CNC(=O)c1sc(-c2cccnc2)nc1C 1397280 XSHFSTAYFXIXDX-UHFFFAOYSA-N 233.296 1.873 0 40 BDAB Cc1cc(C)nc(Nc2ccc(C(N)=O)cc2)n1 8020178 DHXLMSSHDINWMR-UHFFFAOYSA-N 242.282 1.936 0 40 BDAB Cc1cc(=O)[nH]c2nc(Br)ccc12 8548784 PAXXKQLVZRUCTA-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB CC(=O)NC(=S)Nc1cc(Cl)ccc1O 8555172 OCRLVEGZGCRCFL-UHFFFAOYSA-N 244.703 1.879 0 40 BDAB CC(C)OCCN1CCCC[C@@H]1[C@H](C)O 106669747 JEUAUMTTZSWWEY-NWDGAFQWSA-N 215.337 1.647 0 40 BDAB CNCc1ccccc1N1CCN(C(C)=O)CC1 34823912 PIRPTQAZMCMNTA-UHFFFAOYSA-N 247.342 1.075 0 40 BDAB Cc1cc(N)n(Cc2ccccc2F)n1 43666844 NGIFVJCFIWCRTD-UHFFFAOYSA-N 205.236 1.961 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H]1CCCNC1 19410860 VMMVKFDXSFIKOX-QWRGUYRKSA-N 210.321 1.387 0 40 BDAB CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cccs1 57340867 QKMBIOAOPNQEAH-XVKPBYJWSA-N 239.296 1.742 0 40 BDAB in-vitro NCC1CCN(C(=O)Oc2ccccc2)CC1 44513123 QVAGOPRRTSZXGL-UHFFFAOYSA-N 234.299 1.856 0 40 BDAB Cc1cc(C(=O)O)c(C)n1C[C@@H]1CCCO1 22174234 QSSOMCJTGZSQHI-JTQLQIEISA-N 223.272 1.982 0 40 BDAB C[C@@H]1CC(C)(C)C[C@](CO)(NCCCO)C1 84686141 VEQYPHJTDIRONH-DGCLKSJQSA-N 229.364 1.536 0 40 BDAB CCOC(C[C@@H](C)NC(=S)NC)OCC 2208208 WRZSAXHWULNXIA-MRVPVSSYSA-N 234.365 1.258 0 40 BDAB COC(=O)c1cc(S(C)(=O)=O)ccc1F 59895623 HULWANKRMSPEGN-UHFFFAOYSA-N 232.232 1.016 0 40 BDAB CCOC(=O)CSc1nnc2ccccn12 2618841 WWVFSZOKXPRQHA-UHFFFAOYSA-N 237.284 1.385 0 40 BDAB CN(C)C(=O)CNc1nc2ccccc2s1 37207383 YPZHIUOFZDTLPJ-UHFFFAOYSA-N 235.312 1.796 0 40 BDAB N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O 49647319 ONDREYOIMVPCBX-VIFPVBQESA-N 244.216 1.769 0 40 BDAB in-vitro CCNC(=O)N1CCN(c2ccccc2C)CC1 9379116 KVUKEZFREVFHIS-UHFFFAOYSA-N 247.342 1.847 0 40 BDAB Cc1ccc(-c2cnc3nonc3n2)cc1 66091476 VDLAMKOWEPPHTP-UHFFFAOYSA-N 212.212 1.988 0 40 BDAB CCn1cc(NC(=O)c2ccc(C)n2C)cn1 69452477 XKIPAIDVAOEZND-UHFFFAOYSA-N 232.287 1.802 0 40 BDAB O=C(O)c1cnc(Oc2ccccc2)cn1 70582533 NPQJUGUURXSTII-UHFFFAOYSA-N 216.196 1.967 0 40 BDAB in-vitro CCc1ccc(O)c(NC(=O)[C@@H]2CCOC2)c1 98016169 WTLHCOSDUQIFDE-SNVBAGLBSA-N 235.283 1.930 0 40 BDAB c1ccc(CN2CCCC[C@H]2c2ncn[nH]2)nc1 97055820 VHHQSGJMWIVXGL-LBPRGKRZSA-N 243.314 1.927 0 40 BDAB COCc1ccc(C(=O)NOC(C)(C)C)o1 89694327 XZNGLBMLRONYCY-UHFFFAOYSA-N 227.260 1.886 0 40 BDAB CC(C)CN(CC(N)=O)CC(C)(C)C 89821205 WMFRBQKOQHYOOQ-UHFFFAOYSA-N 200.326 1.476 0 40 BDAB CCCCNC(=O)c1cc(N)ccc1OC 20155996 AWIFSYHLSYTSBS-UHFFFAOYSA-N 222.288 1.807 0 40 BDAB Cn1nc(N)cc1CN1CCC[C@H]2C=CC=C[C@@H]21 408716208 JZTVLSVPTFLIMS-YPMHNXCESA-N 244.342 1.709 0 40 BDAB Fc1ccc(OC[C@@H]2CCNC2)cc1F 39953907 MZTUWRDTMJYPBH-MRVPVSSYSA-N 213.227 1.953 0 40 BDAB COc1cccc([C@@H]2C[C@@H]2C(=O)O)c1OC 37380904 LJMLNIJSIYJRRE-IUCAKERBSA-N 222.240 1.892 0 40 BDAB CCO[C@@H](C)C(=O)N1CCOc2ccccc21 72010873 AVSPNDUUVSSUHX-JTQLQIEISA-N 235.283 1.837 0 40 BDAB COc1nc(C)cc(C(=O)N2CCCC2)n1 72240440 PEPNKTKUSZHCEQ-UHFFFAOYSA-N 221.260 1.030 0 40 BDAB CN1CCc2c(CNC3CC3)cccc21 217518119 HBLIEYDNZKWCJV-UHFFFAOYSA-N 202.301 1.931 0 40 BDAB Cc1nccc(N2CCC[C@H]2Cn2cccn2)n1 72369062 RSVNDMBPLUDBHN-LBPRGKRZSA-N 243.314 1.651 0 40 BDAB Cc1cccc([C@]2(C(=O)N(C)C)CCCN2)n1 72344393 XIWUEVSGFWJUNY-ZDUSSCGKSA-N 233.315 1.057 0 40 BDAB CCCC[C@@H](CC)[C@H](O)P(=O)(O)O 31350042 GLYRBOZDGLTONH-HTQZYQBOSA-N 210.210 1.699 0 40 BDAB CN1CCC[C@H](c2ccc(N(C)C)cn2)C1 72381234 HAMYRKUTYKMWNY-NSHDSACASA-N 219.332 1.957 0 40 BDAB N[C@H]1CCCC[C@H]1NCc1ccc2c(c1)OCO2 218855083 BVKHEYIEIBVHII-NWDGAFQWSA-N 248.326 1.775 0 40 BDAB NCCNCc1ccccc1C(F)(F)F 37712269 CQAORIVRPSWTFX-UHFFFAOYSA-N 218.222 1.754 0 40 BDAB CC(C)(O)Cn1c(N)nc2ccccc21 218217944 VZOSKYJDPBEHDG-UHFFFAOYSA-N 205.261 1.389 0 40 BDAB CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2 78403733 UOIIAJILERMIQP-MRVPVSSYSA-N 240.328 1.341 0 40 BDAB CCN(C)c1ccc([C@@H]2CCCN2C=O)cn1 72212703 MOKRHXSMVFPYAQ-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB O=c1oc2ccccc2n1[C@H]1CCNC1 41630758 PIUUOOHIUQNDFO-QMMMGPOBSA-N 204.229 1.129 0 40 BDAB CC(C)Cn1c2c(ccc1=O)[C@@H](N)CCC2 88023784 TZAQCGZNPMEWJZ-NSHDSACASA-N 220.316 1.840 0 40 BDAB O=C(Nc1cnoc1)c1ccc2c(c1)OCO2 75170833 LAJOYWOSPGELMW-UHFFFAOYSA-N 232.195 1.656 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C(=O)N(C)C 46277154 XWMJOGBSWDIWKU-KOLCDFICSA-N 246.310 1.983 0 40 BDAB CC(=O)OCC(=O)c1ccc2c(c1)OCO2 196247439 LHRQNFWWAOSYPK-UHFFFAOYSA-N 222.196 1.161 0 40 BDAB C[C@H]1CNCCN1CCc1ccccc1 41213217 AIBKALAREQBOCN-LBPRGKRZSA-N 204.317 1.523 0 40 BDAB Nc1ccc(N2CCc3ccccc3C2)nn1 77340054 SFYHZBWZJDDBSK-UHFFFAOYSA-N 226.283 1.622 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1C(=O)O 85396840 PGKUSBLIDFWNGG-VGMNWLOBSA-N 211.261 1.108 0 40 BDAB Cn1c(OC[C@@H]2CCCN2)nc2ccccc21 79049143 JEZIHUWFEXMGQF-JTQLQIEISA-N 231.299 1.704 0 40 BDAB CNC[C@@H]1C[C@H]1CN1CCc2ccccc2C1 96509387 GGQRXWZCRLVXAI-GJZGRUSLSA-N 230.355 1.900 0 40 BDAB Cc1ccccc1C(=O)[C@H](C)S(C)(=O)=O 96517996 UTEBJHJIQKPQAS-VIFPVBQESA-N 226.297 1.611 0 40 BDAB CCO[C@H]1C[C@H]1C(=O)NCc1scnc1C 332000154 ZUCVEZYTWWRTDX-BDAKNGLRSA-N 240.328 1.493 0 40 BDAB CCOC(=O)c1cc(CN)cnc1C(F)F 96529555 LKGNXKNZWHTLAV-UHFFFAOYSA-N 230.214 1.655 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2CO 95707385 RTLCPCOGXPWAQH-ZACCUICWSA-N 241.331 1.872 0 40 BDAB CCOC(=O)CCc1cccc(CN)c1 95775078 YPMILYQONSQMNG-UHFFFAOYSA-N 207.273 1.641 0 40 BDAB Cn1cncc1[C@H]1CCCN(c2cnccn2)C1 257277451 NYAQETCZSSIJDD-NSHDSACASA-N 243.314 1.594 0 40 BDAB O=C(N[C@]12CCNC[C@H]1C2)OCc1ccccc1 260299255 YRLZLFCUGUUHEY-OCCSQVGLSA-N 246.310 1.665 0 40 BDAB COC1(C)CN(Cc2cc(C)ns2)C1 639180906 PIZTYKUFQCKXDA-UHFFFAOYSA-N 212.318 1.672 0 40 BDAB Cc1cnc(CNC(=O)C2CC3(CCC3)C2)nc1 910668212 KLJTWBQIFJROQW-UHFFFAOYSA-N 245.326 1.982 0 40 BDAB C[C@H](N)C(=O)Nc1ccc(N2CCCCC2)nc1 37020045 LRPNQZDOUTXNKI-JTQLQIEISA-N 248.330 1.358 0 40 BDAB in-vitro C[C@H]1CCCN(C(=O)c2cccc(N)n2)[C@@H]1C 51071052 YDDYDDGCUIZMNA-VHSXEESVSA-N 233.315 1.924 0 40 BDAB O=C(Nc1cc(F)cc(F)c1)[C@H]1CCNC1 62112415 FFUMKSWZFJEQMZ-ZETCQYMHSA-N 226.226 1.513 0 40 BDAB OCCCN1CCC(C(F)(F)F)CC1 83890158 MANFMVLAFYHMKM-UHFFFAOYSA-N 211.227 1.643 0 40 BDAB CC(=O)NCCCNC[C@H]1CCC[C@@H](C)C1 92560223 INVSLLICMTXVTR-YPMHNXCESA-N 226.364 1.929 0 40 BDAB CC(C)C(=O)NCCc1nc2ccccc2[nH]1 560837 AAXZIJMOAMLXDH-UHFFFAOYSA-N 231.299 1.878 0 40 BDAB in-vitro CCC(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2 8736945 PWYXWLMYYUYISR-UHFFFAOYSA-N 246.310 1.940 0 40 BDAB O=C(NCc1c(F)cccc1F)[C@@H]1CCCO1 1888856817 QBDYIIJDSPEOST-NSHDSACASA-N 241.237 1.760 0 40 BDAB Cc1cc(-c2nnc(NC(=O)C(C)C)o2)nn1C 11027411 IGKXUTCNQOIMNV-UHFFFAOYSA-N 249.274 1.373 0 40 BDAB COc1cc(/C=C2/CCOC2=O)ccc1O 12402928 QEMGCNJJXGZLNC-TWGQIWQCSA-N 220.224 1.731 0 40 BDAB C[C@H]1Nc2ccc(C(=O)O)cc2N[C@@H]1C 12357144 XLINHWFFZBFAIB-RNFRBKRXSA-N 206.245 1.999 0 40 BDAB COCCNC(=S)Nc1nc(C)cc(C)n1 13935694 ZVBJOOHHLFJZOY-UHFFFAOYSA-N 240.332 1.026 0 40 BDAB CN(c1ccccc1)c1cc(N)nc(N)n1 15881821 ADSJGZZCGGWLFY-UHFFFAOYSA-N 215.260 1.409 0 40 BDAB CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1 17126763 IFLSKJWEERCMHE-UHFFFAOYSA-N 235.266 1.011 0 40 BDAB CN(C)C(=O)CN1CCCC[C@H]1c1cc[nH]n1 19695509 XVQQEJNCLSGDDS-NSHDSACASA-N 236.319 1.025 0 40 BDAB CC(=O)N[C@@H]1CCCC[C@@H]1N(CCN)C(C)C 169676204 CIHCWDAEEWKLMH-OLZOCXBDSA-N 241.379 1.103 0 40 BDAB COCCNC(=S)Nc1ccc(C)cn1 7143531 HMFFRXYXSZTIQJ-UHFFFAOYSA-N 225.317 1.323 0 40 BDAB Nc1nc(=O)c2cc(-c3ccccc3)[nH]c2[nH]1 207053779 CGFKYOUVWAEQEA-UHFFFAOYSA-N 226.239 1.500 0 40 BDAB CSC(=S)S[C@H]1CCS(=O)(=O)C1 6182741 ZFUYOMPDFHPBIM-YFKPBYRVSA-N 242.412 1.555 0 40 BDAB CCCC[C@@H](O)c1cc(OC)cc(=O)o1 14502655 FWFKXWDSIIPMJT-SECBINFHSA-N 212.245 1.872 0 40 BDAB biogenic,in-vitro NC(=O)C1(N2CCCCC2)CCCCC1 8816532 XPLUZOPBGFGZGE-UHFFFAOYSA-N 210.321 1.661 0 40 BDAB CC[C@H](C)C(=O)Nc1ccc(-n2cncn2)nc1 40497005 IQTSLCUXISEOLI-VIFPVBQESA-N 245.286 1.647 0 40 BDAB Cn1nc(O)c2c(C(=O)O)cc(C3CC3)nc21 32627068 DJAGYHZCYMBGGO-UHFFFAOYSA-N 233.227 1.250 0 40 BDAB in-vitro O=C(c1cc(Cl)ccc1F)N1CCNCC1 21951569 ZSMRTVWEAIFCJF-UHFFFAOYSA-N 242.681 1.525 0 40 BDAB in-vitro O=C(O)[C@@H]1CS[C@H](c2ccc(F)cc2F)N1 138380 XSVQIJYCIWPGQR-DTWKUNHWSA-N 245.250 1.753 0 40 BDAB O=C(O)CCCNC(=O)CCc1cccs1 37410027 SQYXWRZAFLIKTB-UHFFFAOYSA-N 241.312 1.662 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](C)c1cnn(C)c1C 47577817 VWKQUESSPMMKSP-IUCAKERBSA-N 238.335 1.887 0 40 BDAB O=C(O)COc1ccc(F)c(F)c1F 1732269 GOFHDGJIQKBRCZ-UHFFFAOYSA-N 206.119 1.567 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)Cc1cccs1 42501944 OCENBPSLCFDVQG-SNVBAGLBSA-N 249.339 1.692 0 40 BDAB Cc1nc(C)n([C@@H](C)CNC(=O)c2ccco2)n1 4988317 JKBZECBTDDHFNG-QMMMGPOBSA-N 248.286 1.479 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C1=NNC(=S)N[C@H]12 101861015 FCMQBUDYIOJDQG-HFJPGXAFSA-N 223.345 1.645 0 40 BDAB CCCCCNC(=O)N[C@@](C)(CC)CO 72312637 XXJCRFURQFMJCK-NSHDSACASA-N 216.325 1.637 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC[C@@H]1c1cc[nH]n1 72361400 GNPNNAQCFYQFRA-MNOVXSKESA-N 235.287 1.252 0 40 BDAB O=C(Cc1cccc(F)c1)Nc1cn[nH]c1 35237378 LTXIEMJZVFCTBZ-UHFFFAOYSA-N 219.219 1.730 0 40 BDAB COc1cc(Cl)c(O)c(C(=O)O)c1 57339841 ZTABOFPXDOTMLK-UHFFFAOYSA-N 202.593 1.752 0 40 BDAB CC(C)CC(=O)NCC(=O)OCc1ccccc1 57391373 OMFQNDJTBSQKTM-UHFFFAOYSA-N 249.310 1.892 0 40 BDAB CC(C)(C)NC(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 104184058 ZUTBOPDEEOWDHE-CIQUZCHMSA-N 237.299 1.099 0 40 BDAB C[C@@H]1CCCN(C(=O)N2CC[C@H](C(=O)O)C2)C1 62134765 JEAZIXDLUHZVNH-ZJUUUORDSA-N 240.303 1.245 0 40 BDAB Nc1ccc(-c2ccnc3ncnn23)cc1 22126302 OFKDLQNBCBPFSB-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB COC(=O)CCN(C)[C@@H](C)CC(C)C 45943801 SLFYDUXHPIDSAH-JTQLQIEISA-N 201.310 1.916 0 40 BDAB Cn1cc(CNCCc2ccccc2)cn1 2536437 BZJOJZFKNYMHOA-UHFFFAOYSA-N 215.300 1.752 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCCCC1 2571477 IXKXWOPQJSDTFX-KXNHARMFSA-N 249.310 1.522 0 40 BDAB CC(C)NC(=O)c1ccc(-n2cncn2)cc1 12872699 GVOUIZZGRXPWBL-UHFFFAOYSA-N 230.271 1.406 0 40 BDAB Fc1ccc(Oc2ccc3nnnn3n2)cc1F 12897346 WCJFMAYWOXZOHJ-UHFFFAOYSA-N 249.180 1.590 0 40 BDAB COCC(=O)N(C)c1nc2ccccc2o1 12913607 OBXXPPITTFFMHZ-UHFFFAOYSA-N 220.228 1.437 0 40 BDAB O=C1CC[C@@H](Cc2ccc(Cl)cc2)C(=O)N1 3613441 PNPLYIUMWFHECA-VIFPVBQESA-N 237.686 1.935 0 40 BDAB Cc1n[nH]c(=O)n1-c1cccc(Cl)c1 4072891 VGYKNLNMRGPUGC-UHFFFAOYSA-N 209.636 1.522 0 40 BDAB C[C@H]1CN(c2ccnc(C(=O)O)c2)C[C@H](C)O1 9256634 BZUPNXZUYRGSPT-IUCAKERBSA-N 236.271 1.393 0 40 BDAB in-vitro Cc1nc(NC(=O)[C@H]2CCCO2)sc1C 6255059 ZBVIWVLOOQTLIX-MRVPVSSYSA-N 226.301 1.877 0 40 BDAB COc1ccc(C(=O)N2CCCNCC2)cc1 19679951 LWPOPPUYEYWVMQ-UHFFFAOYSA-N 234.299 1.131 0 40 BDAB Cc1cc(=O)[nH]c(NCc2ccco2)n1 5625839 RDQBHRZVCRAGER-UHFFFAOYSA-N 205.217 1.283 0 40 BDAB CCOCCCNCc1cnc(NC)nc1 62717445 VYPKDIDACFYUKM-UHFFFAOYSA-N 224.308 1.035 0 40 BDAB COC(=O)c1c(C)nc(C(C)C)nc1S 15544687 PRJNQMIVQLFREL-UHFFFAOYSA-N 226.301 1.984 0 40 BDAB CN(C)C(=O)CCc1ccc2c(c1)OCCCO2 96405886 IOANVRBKTSRPFV-UHFFFAOYSA-N 249.310 1.869 0 40 BDAB COc1ccccc1CCN(C)[C@H]1CCNC1=O 83861098 OLBKJXDCKVHUSU-LBPRGKRZSA-N 248.326 1.058 0 40 BDAB CCCCn1c(SC)nc(O)cc1=O 8716684 BTZWAPAOIHEPEH-UHFFFAOYSA-N 214.290 1.471 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1cccs1 70949959 JWYCMJUCBBLWJE-MRVPVSSYSA-N 210.302 1.230 0 40 BDAB Cc1cnc([C@H](C)N2CCNCC2)s1 70996255 TVEVWFQZSAVYHP-VIFPVBQESA-N 211.334 1.418 0 40 BDAB in-vitro O=C([C@@H]1COCCO1)N(C1CCCC1)C1CC1 84543850 KITRTUCHVKMDCO-LBPRGKRZSA-N 239.315 1.335 0 40 BDAB O=C(O)c1nc(-c2cccnc2)cs1 20444908 QJCNAFLUWZMEBE-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB CCOCCCOC(=O)c1cc(C)n[nH]1 76017089 DKKQRMWWQHVQGO-UHFFFAOYSA-N 212.249 1.302 0 40 BDAB Cc1ccc(F)cc1C(=O)N[C@H]1CCCNC1 62664894 LDXXDLRMJULIJQ-NSHDSACASA-N 236.290 1.616 0 40 BDAB O=C(O)CS(=O)(=O)/C=C\c1ccccc1 32156696 WCOXFTGMNJJABC-SREVYHEPSA-N 226.253 1.157 0 40 BDAB NNc1nncc(N2CCCC2)c1Cl 39630074 JANZOEAURSMTHO-UHFFFAOYSA-N 213.672 1.016 0 40 BDAB COc1cc(C)c([C@@H]2CCCN2C=O)cn1 72218003 XJUUHPKVNZOEQP-NSHDSACASA-N 220.272 1.692 0 40 BDAB O=C1Nc2ccccc2CC12CCNCC2 79387591 JOKQGBFPIZRFLU-UHFFFAOYSA-N 216.284 1.551 0 40 BDAB CN(C)CCNC(=O)c1cc(Cl)ccn1 36804682 UQFURMJFOXLKLV-UHFFFAOYSA-N 227.695 1.026 0 40 BDAB O=C(O)c1cnnn1CCc1ccccc1 34797513 JEEXBJWXWNZUCA-UHFFFAOYSA-N 217.228 1.219 0 40 BDAB N=C1NC(=S)N[C@H](c2ccccc2Cl)N1 34926921 BGVJBUGEGUOQQS-SSDOTTSWSA-N 240.719 1.341 0 40 BDAB CN1CCC(c2nccnc2N(C)C)CC1 72381274 PQFCTIYTFVYFTQ-UHFFFAOYSA-N 220.320 1.352 0 40 BDAB COCCNC(=O)NCCc1ccsc1 47576365 OSYGBSAPBIPWBG-UHFFFAOYSA-N 228.317 1.236 0 40 BDAB CSc1nccc(N2CCCC[C@H]2CO)n1 72203394 YANXXMMCDVKMKO-VIFPVBQESA-N 239.344 1.550 0 40 BDAB CC(C)Cn1c(CCN)nc2cccnc21 45796160 LKVPKBBILSUQAZ-UHFFFAOYSA-N 218.304 1.589 0 40 BDAB O=C(O)c1ccc([C@@H]2CNCCO2)cc1 82238056 CUYZHOFYGRTEIN-JTQLQIEISA-N 207.229 1.046 0 40 BDAB CCCCn1c(C)ccc(C(=O)O)c1=O 41607317 PSUJOJWQYDDNCE-UHFFFAOYSA-N 209.245 1.655 0 40 BDAB CC(C)[C@H](N)C(=O)N[C@@H](C)c1ccc(F)cc1 40804294 CCXNJSCYNHHUQK-CABZTGNLSA-N 238.306 1.986 0 40 BDAB Cn1cc(F)c(Br)cc1=O 82046696 FRLYEFGFRWMIMI-UHFFFAOYSA-N 206.014 1.287 0 40 BDAB CC(=O)NC[C@H](C)OC(=O)C1=CCCC1 96484174 RMRDGLKZVZURQF-QMMMGPOBSA-N 211.261 1.165 0 40 BDAB COC(=O)Cc1cc(F)c(F)c(F)c1 95729897 DAQUFXTUDIHLAW-UHFFFAOYSA-N 204.147 1.819 0 40 BDAB CCCOC1(CNS(C)(=O)=O)CCCCC1 96452765 JTWIJCYDQUHDPV-UHFFFAOYSA-N 249.376 1.665 0 40 BDAB C[C@@H]([C@H](O)c1cccc(F)c1)S(C)(=O)=O 96519348 YISHVLQFPBROPN-XVKPBYJWSA-N 232.276 1.292 0 40 BDAB O=C(Nc1nnc2n1CCCC2)C1CC=CC1 96003310 REYOOFSQGYUJNS-UHFFFAOYSA-N 232.287 1.519 0 40 BDAB OCc1cn(Cc2ccc(F)cc2)cn1 236507572 RMMMODHHJWLOKM-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1cccc(F)c1 96519421 ROLGSFNKIIJAEQ-KCJUWKMLSA-N 246.303 1.682 0 40 BDAB CCOCC(=O)NCC1(C)Cc2ccccc2C1 91802062 WYBSJPXQHMGSKL-UHFFFAOYSA-N 247.338 1.944 0 40 BDAB CC(C)N(CCO)[C@@H]1CCCC[C@H]1N(C)C 248022616 FUGWAFHEEDYZQR-CHWSQXEVSA-N 228.380 1.562 0 40 BDAB O=C(c1cccnc1)N1CCC2(CCNCC2)C1 257642757 BHOQDHGCFLJHHV-UHFFFAOYSA-N 245.326 1.297 0 40 BDAB CCOC(=O)C(C(=O)OCC)=C1CCCO1 147335338 HNQTXPBZMHCPSQ-UHFFFAOYSA-N 228.244 1.177 0 40 BDAB O=Cc1nc(Br)cn1C1CC1 584616912 POFYNRGXMKIRDU-UHFFFAOYSA-N 215.050 1.793 0 40 BDAB COCCCN(C)C(=O)CCCCN(C)C 65553176 IEDNCNQAUFHJEI-UHFFFAOYSA-N 230.352 1.213 0 40 BDAB C=CC(=O)N(Cc1ccccn1)C1CC1 37829490 RQCDUHVPZOIRJN-UHFFFAOYSA-N 202.257 1.759 0 40 BDAB c1nc(C2CCC2)cc(N2CCNCC2)n1 1537960513 SHZLRBKTDAVHSD-UHFFFAOYSA-N 218.304 1.154 0 40 BDAB NC(=O)c1cc(N)ccc1NCc1cccnc1 41082490 SHHSMUHBXWCRMG-UHFFFAOYSA-N 242.282 1.375 0 40 BDAB CCN(CC)CCCN1CCO[C@@H](C)[C@@H]1C 191808957 BJXFTPPTFODYIE-STQMWFEESA-N 228.380 1.828 0 40 BDAB O[C@@H]1COC[C@H]1NC1CC(c2ccccc2)C1 195558920 BJWQSQIUOIJNNJ-NWINJMCUSA-N 233.311 1.282 0 40 BDAB O=C1CC(=O)c2ccc(Br)cc2N1 95830247 CJNCHXKLKFTAFA-UHFFFAOYSA-N 240.056 1.974 0 40 BDAB Cc1ccnc(NC(=O)N2CCC[C@H]2CO)c1 96010665 SLGYFSDUQHYTEX-JTQLQIEISA-N 235.287 1.379 0 40 BDAB CC(C)(C)OC(=O)NC1CC2(CC[C@H]2N)C1 263620146 ZTRJMYVVPLBSTD-NBBOBHDQSA-N 226.320 1.781 0 40 BDAB COc1cc(OC)cc(C(=O)Nc2nc[nH]n2)c1 5729756 RGKSDFUICNFMCO-UHFFFAOYSA-N 248.242 1.074 0 40 BDAB Cc1cccc(N2C(=O)[C@H]3C[C@H]3C2=O)c1 12410131 GQKBFLIMLYQFOR-AOOOYVTPSA-N 201.225 1.504 0 40 BDAB CO[C@]12COC(=O)[C@@H]1CN(Cc1ccccc1)C2 16082745 HOJNYORDDSEUCZ-GXTWGEPZSA-N 247.294 1.060 0 40 BDAB CS[C@@H]1CCN(C(=O)c2c(C)noc2C)C1 206690198 FRVUVFIMCIBEPZ-SECBINFHSA-N 240.328 1.869 0 40 BDAB CCOC(=O)C(F)(CC)C(=O)OCC 166606691 AGKXLOQGNAMZSQ-UHFFFAOYSA-N 206.213 1.231 0 40 BDAB CSc1nn2c(SC)nnc2s1 1657457 UIQYUXNKVWDQQR-UHFFFAOYSA-N 218.332 1.630 0 40 BDAB N=C1NC(=O)[C@H](CNc2ccccc2)S1 6816343 AKKQTCSVWHVVAL-QMMMGPOBSA-N 221.285 1.265 0 40 BDAB N[C@@]12C[C@H]1CN(C(=O)Nc1cccc(F)c1)C2 107803055 CVFJNSUSSZFAFJ-QPUJVOFHSA-N 235.262 1.391 0 40 BDAB N[C@]12C[C@@H]1CN(CCc1ccccc1)C2 108465829 NKGDBPKVSONMNG-OLZOCXBDSA-N 202.301 1.262 0 40 BDAB CS(=O)(=O)Nc1ccc2sncc2c1 222992617 QRYLAAAVVDUZQI-UHFFFAOYSA-N 228.298 1.668 0 40 BDAB NC(=O)NC(=O)CCN1CCCc2ccccc21 9220697 TXSBYHMFYFOGJT-UHFFFAOYSA-N 247.298 1.024 0 40 BDAB Cn1cc(NC(=O)c2ccsc2)cn1 36763786 WGNKSMSHSWDFAY-UHFFFAOYSA-N 207.258 1.734 0 40 BDAB Cc1c(C(=O)O)sc2ncnc(N)c12 5930505 NRCXTNUAVDXQLF-UHFFFAOYSA-N 209.230 1.280 0 40 BDAB O=C1CC[C@@H](CN2CCC3(CCC3)C2)N1 649550283 IDDZQBAVHWEQEI-JTQLQIEISA-N 208.305 1.141 0 40 BDAB COC1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2 100501847 YBVHOAHKDMBIRB-UXKSWWDRSA-N 210.273 1.912 0 40 BDAB OCCn1nc(C(F)(F)F)cc1C1CC1 20313204 SQOJUANFSKOOLP-UHFFFAOYSA-N 220.194 1.772 0 40 BDAB COC(=O)COc1c(C)cc(C=O)cc1C 20424556 MSJWOCJILYIXQQ-UHFFFAOYSA-N 222.240 1.668 0 40 BDAB in-vitro Cc1ccc(C2=NO[C@H](C(=O)O)C2)cc1 20594142 SRKDYOFJHOCKES-JTQLQIEISA-N 205.213 1.573 0 40 BDAB COCCOCCCNC(=O)C1[C@H]2CCC[C@H]12 101474096 ZNCURHCJRPSNEX-QWRGUYRKSA-N 241.331 1.202 0 40 BDAB NC(=O)c1cc(Cl)ncc1Br 52507842 CJTIULSLWRMLOB-UHFFFAOYSA-N 235.468 1.596 0 40 BDAB CN[C@H]1CCCN(Cc2noc(C3CC3)n2)C1 53204610 VNPQDMOAZXOFDM-JTQLQIEISA-N 236.319 1.131 0 40 BDAB in-vitro COC(=O)c1ccc2cccnc2c1N 37475515 AHYRSTARDGGDCW-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB in-vitro Cc1ccccc1CNC(=O)[C@H]1CCCN1 37489533 GIZSAZMSNKEJAE-GFCCVEGCSA-N 218.300 1.363 0 40 BDAB in-vitro O=C(N[C@H]1CCCNC1)c1cccc(F)c1 19399108 UALBMCQJCQSKIR-NSHDSACASA-N 222.263 1.308 0 40 BDAB O=C(O)c1nnc(Cl)c2ccccc12 194638 PRNRSHKVXIGMHX-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB NC(=O)Cc1ccc2c3c(cccc13)CC2 1758736 KXHLEYOORNOKKK-UHFFFAOYSA-N 211.264 1.966 0 40 BDAB CC[C@@H]1CCCCN1Cc1nc(C)cc(=O)[nH]1 79065550 FQVWMFCOERMUCB-LLVKDONJSA-N 235.331 1.843 0 40 BDAB COc1cc(N[C@@H]2CCCNC2)cc(OC)c1 43324015 QPKNZKVCHDORJB-SNVBAGLBSA-N 236.315 1.868 0 40 BDAB in-vitro c1cnn(C[C@H]2CCCN2C[C@H]2CCCCO2)c1 106843343 YMUZQQRZFXONHJ-ZIAGYGMSSA-N 249.358 1.917 0 40 BDAB CCOC(=O)c1c(C)nc2cnccn12 26254337 GHOUMCRCULAJLG-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB C[C@H]1CN(CCC2CCNCC2)C[C@@H](C)O1 26515241 VAXHDQLLHKKJFR-TXEJJXNPSA-N 226.364 1.485 0 40 BDAB in-vitro C[C@@H](NC(=O)[C@@H]1CCNC1)c1cccs1 62112854 IIIDQJRRLDCYLA-RKDXNWHRSA-N 224.329 1.535 0 40 BDAB Cc1cc(CNC(=O)Nc2cn[nH]c2)on1 57997216 XDYVPIOEXXGAQU-UHFFFAOYSA-N 221.220 1.028 0 40 BDAB COC(=O)Cn1c(=N)sc2cc(C)ccc21 100968474 FROZCCVEIOTPRS-UHFFFAOYSA-N 236.296 1.664 0 40 BDAB O=C(CCn1cncn1)NCc1ccccc1F 10817715 HIZDDGRHZRTKJV-UHFFFAOYSA-N 248.261 1.124 0 40 BDAB c1ccn2c(CNCC3CC3)nnc2c1 36882483 MVZYGPYOXFHKQO-UHFFFAOYSA-N 202.261 1.229 0 40 BDAB CCCOCC(=O)N1CCN(C)C[C@@H]1C(C)C 89960246 JZABZBOYPBPQQZ-GFCCVEGCSA-N 242.363 1.212 0 40 BDAB CC(=O)Nc1ccc(CNC(=O)C(C)C)cc1 12890105 SJASCYGNPGISCS-UHFFFAOYSA-N 234.299 1.917 0 40 BDAB Cn1c(CC(=O)O)nc2cccc(F)c21 76004911 ZUZKPVDBXYRZIJ-UHFFFAOYSA-N 208.192 1.340 0 40 BDAB CN(C)C(=O)c1cc2ccccc2[nH]c1=O 12980547 XTNVEKHASVYSPG-UHFFFAOYSA-N 216.240 1.230 0 40 BDAB O=C(O)C[C@@H]1CCc2sccc2C1=O 39039787 SAOLNPJPCPAMSO-LURJTMIESA-N 210.254 1.968 0 40 BDAB O=C(/C=C/c1ccccc1)NCCc1c[nH]cn1 13591647 HCENGXRZXKAJLN-VOTSOKGWSA-N 241.294 1.782 0 40 BDAB CC(=O)N/C(=C\c1cccs1)C(=O)O 5151050 GIYLBBHMKLRLOF-YVMONPNESA-N 211.242 1.310 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2nccs2)n1 14129188 XMFOHYYXRZYXIF-UHFFFAOYSA-N 236.300 1.595 0 40 BDAB Cc1ccc2c(=O)oc(=O)n(CCC(C)C)c2n1 66323249 BOEVBTAVBFXHEZ-UHFFFAOYSA-N 248.282 1.704 0 40 BDAB CNS(=O)(=O)c1c(Cl)cccc1Cl 7374443 QJIKZRCYQVHARW-UHFFFAOYSA-N 240.111 1.902 0 40 BDAB O=C(O)c1cnc(N2CCCCCCC2)nc1 96511725 VMGFGTLETAKVMA-UHFFFAOYSA-N 235.287 1.945 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)CCn1cncn1 69348704 XFYLWYXXNKSRPK-JTQLQIEISA-N 248.286 1.009 0 40 BDAB CCNC(=O)N(CC)Cc1ccc(O)cc1 69490532 UBDLGAOIHWMNFE-UHFFFAOYSA-N 222.288 1.944 0 40 BDAB Cc1ccc(CCC(=O)Nc2nnn[nH]2)c(C)c1 69538459 POVDQPQSXLJUAB-UHFFFAOYSA-N 245.286 1.388 0 40 BDAB CC(C)CCn1c(=O)[nH]c2ccccc2c1=N 9644857 VLVUJXYOIFNJFO-UHFFFAOYSA-N 231.299 1.855 0 40 BDAB C[C@@H]1CCc2ccccc2N1C(=O)CCN 19274682 NIEHPRDGJBVQJD-SNVBAGLBSA-N 218.300 1.703 0 40 BDAB CCN1CCN([C@@H](CN)c2ccccc2)CC1 19201113 MQWATGWNAABUOY-AWEZNQCLSA-N 233.359 1.324 0 40 BDAB O=S(=O)(c1cccc(F)c1F)N1CCCO1 97084771 DPQIEEITSMNISX-UHFFFAOYSA-N 249.238 1.291 0 40 BDAB COC[C@@H](C)Nc1ccc(-n2ccc(C)n2)nn1 84248005 CVKTXFSUPODHDR-SNVBAGLBSA-N 247.302 1.418 0 40 BDAB COC(=O)[C@@H](C)Nc1cnn(C(C)(C)C)c1 97377232 LIMGSULWEAXBRA-MRVPVSSYSA-N 225.292 1.612 0 40 BDAB CC[C@@H](OC(=O)c1coc2ccccc12)C(N)=O 95959291 RTSQZIZOSWZYDQ-SNVBAGLBSA-N 247.250 1.854 0 40 BDAB CCOC(=O)c1c(N)nc(=S)[nH]c1C 20168224 YLSQRDFLCPPNTQ-UHFFFAOYSA-N 213.262 1.207 0 40 BDAB NC(=O)C[C@H](Nc1ncccn1)C1CCCCC1 95975504 KIVMQZUTFPZISL-NSHDSACASA-N 248.330 1.713 0 40 BDAB COc1ccccc1C(=O)N1CCN[C@H](C)C1 62617037 DSZCACCCYSPTJI-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB Cc1cccc(CS(=O)(=O)[C@@H](C)[C@H](C)O)c1 76065237 OEJFFCGVTKDEQO-QWRGUYRKSA-N 242.340 1.679 0 40 BDAB O=C(O)[C@H](O)Cc1cc(Cl)cc(Cl)c1 76164170 WAPRDUNGVFMJAK-MRVPVSSYSA-N 235.066 1.981 0 40 BDAB CCNC(=O)Cc1ccc2c(c1)OCCO2 20447650 JJOMRWHUOINQCP-UHFFFAOYSA-N 221.256 1.136 0 40 BDAB Fc1ccc2c(c1)CCC[C@]21COCCN1 306145609 KLVYBBMLHHRFGY-ZDUSSCGKSA-N 221.275 1.977 0 40 BDAB COc1cc(N)c(NC(C)=O)cc1Cl 71289191 IGMIRDGDTCDZST-UHFFFAOYSA-N 214.652 1.889 0 40 BDAB CCOc1ccc2[nH]c(C(=O)OC)c(N)c2c1 110789187 MGXXONBDWPNZMP-UHFFFAOYSA-N 234.255 1.935 0 40 BDAB CCCCC[C@@H](O)C[C@H](O)CC(=O)O 31159548 WQZRAWSNEARGPQ-BDAKNGLRSA-N 204.266 1.153 0 40 BDAB biogenic,in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)CCn2ccnc2)C1 32719833 DJPLXNTUNUKTIJ-VXGBXAGGSA-N 235.331 1.778 0 40 BDAB CCOCC(=O)NCCNC1CCCCCC1 122239269 CVQFZLOGKGAQDX-UHFFFAOYSA-N 242.363 1.452 0 40 BDAB CC[C@@](C)([C@@H](CN)CO)N1CCCCC1 72210358 ILZQINXJZRKOEF-RYUDHWBXSA-N 214.353 1.208 0 40 BDAB COc1ccc([C@H]2C[C@H]2C(=O)O)c(OC)c1 31829279 YVBOWLOUHUYQFS-NXEZZACHSA-N 222.240 1.892 0 40 BDAB COc1ccc2c(c1N)c(C=O)c(C)n2C 34566368 QNKODWGWDWIVST-UHFFFAOYSA-N 218.256 1.890 0 40 BDAB Cc1cc([C@H](C)N)cnc1N1CCN(C)CC1 72222566 ONINHSPBRLVUOS-NSHDSACASA-N 234.347 1.162 0 40 BDAB COC(=O)[C@@]12CCC[C@@](C(=O)O)(CC1)C2 34144065 WDMXFGRBVZYIIN-MNOVXSKESA-N 212.245 1.585 0 40 BDAB CN1CCC(N2CCN[C@@H]3CCCC[C@H]32)CC1 218835213 WEDOSQOFDUQFFJ-ZIAGYGMSSA-N 237.391 1.297 0 40 BDAB CCOCc1ccc(N)cc1C(=O)OC 72209171 VRULSNVUJNVDHP-UHFFFAOYSA-N 209.245 1.592 0 40 BDAB COc1ccc2nccc(C(=O)O)c2n1 72233311 PLMVZIBVXVPVSZ-UHFFFAOYSA-N 204.185 1.337 0 40 BDAB O=C(CCC1CCCC1)NCCn1cccn1 35670757 CAPNFBZKKMCVTA-UHFFFAOYSA-N 235.331 1.970 0 40 BDAB COC(=O)[C@]12CC[C@@H]([C@@H]1C(=O)O)C2(C)C 218261901 ISPPJDNULGQNAE-CVJICSNFSA-N 212.245 1.296 0 40 BDAB COC(=O)[C@H]1CCc2[nH]nc(C(F)(F)F)c2C1 217779323 UDCMLDFSULNHTJ-YFKPBYRVSA-N 248.204 1.706 0 40 BDAB CN1CC(CCCc2cccnc2)(C(=O)O)C1 72383144 SSLVDNDELQAGJP-UHFFFAOYSA-N 234.299 1.421 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@@H](C)C2)o1 40480957 VKMHKVPHLUAMGQ-VIFPVBQESA-N 209.245 1.449 0 40 BDAB NC(=O)c1ccc(O[C@@H]2CCSC2)nc1 225714925 HVLGRHBDOIVYIN-MRVPVSSYSA-N 224.285 1.065 0 40 BDAB COc1cc(C)ccc1OCc1cc(N)n(C)n1 41299085 FINHGBFHQCRFGS-UHFFFAOYSA-N 247.298 1.898 0 40 BDAB Cc1cc(C)cc(N2CC[C@H](N)C2=O)c1 49647883 NNEFLPDNEYBWNW-NSHDSACASA-N 204.273 1.367 0 40 BDAB Cc1ccc2c(c1)C(=O)[C@@H]1C[C@]1(C(=O)O)O2 85392622 HRMWNGJDKOEXFD-UFBFGSQYSA-N 218.208 1.413 0 40 BDAB CC(=O)N1C(=O)[C@@H](C)N(C(C)=O)c2ccccc21 82238023 RPVSRWBHJWJCPC-MRVPVSSYSA-N 246.266 1.321 0 40 BDAB CCCCNC(=O)OC[C@H]1CCCCN1 86229831 OPJYTHMLEBRDOX-SNVBAGLBSA-N 214.309 1.655 0 40 BDAB c1cncc(-c2nc(CC3CCNCC3)no2)c1 96511440 OQOUXBCBCYBEGR-UHFFFAOYSA-N 244.298 1.674 0 40 BDAB C/C=C(\C)C(=O)OC[C@H]1COC(C)(C)O1 98020680 XIOLAVXVRBBROO-QRJSTWQJSA-N 214.261 1.647 0 40 BDAB COc1c(C)cccc1CNC[C@@H](C)O 95094818 CYJXVHPTBNTPIN-SNVBAGLBSA-N 209.289 1.474 0 40 BDAB Cn1cnc([C@H](N)c2ccc(F)cc2)n1 95533370 NVHPOESOHSLZJJ-SECBINFHSA-N 206.224 1.002 0 40 BDAB CCOC(=O)C(=O)c1ccc(F)c(OCC)c1 95731897 JEYNTKCSYSGLNZ-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB O=C1O[C@@H]2CCN(Cc3ccccc3)[C@H]1C2 95904882 QAQFBKCSARAZMH-NEPJUHHUSA-N 217.268 1.576 0 40 BDAB COc1ccc([C@H]2CNc3[nH]nc(O)c32)cc1 96517563 XHDSFRZNMUKMMX-SECBINFHSA-N 231.255 1.681 0 40 BDAB CNC(=O)CCN(C)[C@H](C)Cc1ccc(C)cc1 96414917 UZUSSAHZYHCFSU-CYBMUJFWSA-N 248.370 1.994 0 40 BDAB CCC[C@@H]1SCCN1C(=O)N1CCOCC1 96000316 PGIPSEJOYLOIDS-JTQLQIEISA-N 244.360 1.614 0 40 BDAB Nc1ccncc1[S@](=O)C(F)(F)F 242687654 UMUJSWVVRLFVFZ-ZDUSSCGKSA-N 210.180 1.291 0 40 BDAB O=C(CC1CC1)N[C@@H]1CCn2nccc2C1 253473756 YCLYPCDYMSTRNZ-SNVBAGLBSA-N 219.288 1.114 0 40 BDAB C[C@H](C(=O)N(C)c1ncccn1)C1CC1 288582216 CHPKZFDHZUAUJX-QMMMGPOBSA-N 205.261 1.486 0 40 BDAB CCOC(=O)c1ccc(N2CCCCC2)nn1 96024183 UWWZUNHUOWCTDA-UHFFFAOYSA-N 235.287 1.644 0 40 BDAB CCOC(=O)c1cn(C)nc1CO[C@@H](C)CC 575441347 DTEBINCJLNTOCJ-VIFPVBQESA-N 240.303 1.912 0 40 BDAB CN1CC2(C[C@@H](Oc3cccnc3)CS2)C1 585105006 NSEGZWRSURZZNK-LLVKDONJSA-N 236.340 1.650 0 40 BDAB CC(C)(C)OC(=O)CCN1C[C@H](O)C(C)(C)C1 388270044 XYLPJSYIBJYKHN-JTQLQIEISA-N 243.347 1.421 0 40 BDAB COC(=O)c1csc2c(N)nccc12 953034829 FIYURSUZFKGNBZ-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB CC(=O)c1csc(NC(=O)c2ccccn2)n1 44896881 XIVQLKNKHULPBK-UHFFFAOYSA-N 247.279 1.993 0 40 BDAB COCC(=O)N[C@H](C)CCc1ccccc1 48089165 UXTNQJMYLKRYBK-LLVKDONJSA-N 221.300 1.770 0 40 BDAB CCC(C)(C)C(=O)N[C@@H](C)CC(=O)OC 74690285 UMCTYBUXOSDIOJ-QMMMGPOBSA-N 215.293 1.490 0 40 BDAB CO[C@@H](C)C(=O)NCc1cn2ccsc2n1 79264893 FNKSFELKRIZQML-ZETCQYMHSA-N 239.300 1.047 0 40 BDAB Cc1[nH]ccc1C(=O)N(C)[C@@H](CO)C(C)(C)C 97374964 GLKCKFIFZPVJFO-NSHDSACASA-N 238.331 1.802 0 40 BDAB c1cncc(CNc2ncnc3[nH]ccc23)c1 82359005 XMERDXVVGDLPJN-UHFFFAOYSA-N 225.255 1.965 0 40 BDAB NCC12CC(CN1c1ncccc1F)C2 656612187 ZSANMAIOYIFYNY-UHFFFAOYSA-N 207.252 1.148 0 40 BDAB CC[C@H](C)C(=O)N1CCC[C@@H](C)[C@@H]1CN 69726477 SKFDEUREFZEDAD-AXFHLTTASA-N 212.337 1.618 0 40 BDAB Cc1ccccc1CNCC[S@](C)=O 89689374 JXOGPAZGYMXUDR-CQSZACIVSA-N 211.330 1.463 0 40 BDAB CCc1ccc(/C=C2/NC(=S)NC2=O)cc1 134651 DOHQIYZZZVGSSU-JXMROGBWSA-N 232.308 1.594 0 40 BDAB CCn1nc2n(c1=O)C(=O)N(c1ccccc1)C2 1547201287 WVKBKCHFNOGGIC-UHFFFAOYSA-N 244.254 1.053 0 40 BDAB CC[C@@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C 19421132 INRRYHSDXPKAAA-BDAKNGLRSA-N 244.335 1.814 0 40 BDAB C[C@H]1CO[C@](C(=O)O)(c2ccccc2)O1 5064365 DKHAMJIWUNFPME-GZMMTYOYSA-N 208.213 1.359 0 40 BDAB O=C1NC(=S)N/C1=C/c1cccc(Cl)c1 12410506 VQULYDYJNSMBTI-VMPITWQZSA-N 238.699 1.685 0 40 BDAB CN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCO1 12979393 WOSQGMQDTWFLAG-LBPRGKRZSA-N 237.274 1.963 0 40 BDAB Cc1cc(F)ccc1-n1nnc(C(=O)O)c1C 15829044 SQPNKVWYCKNHRL-UHFFFAOYSA-N 235.218 1.721 0 40 BDAB C/C=C\[C@@H](C)C1(CCC)C(=O)NC(=O)NC1=O 16927143 FKUZMHMHFFKCDT-RZAAKKIOSA-N 238.287 1.351 0 40 BDAB CCOC(=O)N[C@@H](C)C[C@@H](C)NC(=O)OCC 17105633 MPKAIMGAVNWTAN-DTORHVGOSA-N 246.307 1.646 0 40 BDAB CSc1nc2c(SC)nc(N)nc2[nH]1 17289221 JAUAMBSDBLQUOV-UHFFFAOYSA-N 227.318 1.379 0 40 BDAB CC(C)(N1CCCCC1)S(=O)(=O)O 5380173 CMLRLDICFIJWKJ-UHFFFAOYSA-N 207.295 1.096 0 40 BDAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1S(N)(=O)=O 50350075 FMVCQNIFHQLKRO-KXUCPTDWSA-N 219.350 1.736 0 40 BDAB Cc1cc(NC(=O)[C@H]2CCc3[nH]cnc3C2)no1 225510299 KHUMIGJYBCTYCG-QMMMGPOBSA-N 246.270 1.450 0 40 BDAB Cc1coc(C(=O)N(C)C2CC(N)C2)c1 718515017 DSSVBPIQJSBQCQ-UHFFFAOYSA-N 208.261 1.150 0 40 BDAB CN(C)Cc1ccc(CCC(=O)O)cc1 108256274 LKSCZEBKKCODKL-UHFFFAOYSA-N 207.273 1.765 0 40 BDAB CCOC(=O)c1cn(C[C@@H]2CCCO2)cn1 300841662 DJCMPHCKJWDBTL-VIFPVBQESA-N 224.260 1.239 0 40 BDAB CN(C)[C@H]1CCC[C@@H]1Oc1ncc(F)cn1 585650583 BTLFVSFMTRPWRV-UWVGGRQHSA-N 225.267 1.477 0 40 BDAB CCOC(=O)c1cc(=O)[nH]c2nn(CC)c(C)c12 20104072 RXWBQZPGORWGJZ-UHFFFAOYSA-N 249.270 1.230 0 40 BDAB C[C@H](Nc1ccc2nnnn2n1)c1ccccn1 40480432 QUJXBNQACZREFI-QMMMGPOBSA-N 241.258 1.087 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)CCC(=O)O)C1 214579 ISFAAXAYRTWLHT-DTORHVGOSA-N 213.277 1.356 0 40 BDAB Cc1cccc(C(=O)NCCc2ccccn2)n1 32657549 PYCFLKZCRHVQFU-UHFFFAOYSA-N 241.294 1.758 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1nnc2n1CCCCC2 32902599 GWSQBGUQLPJMRK-ZJUUUORDSA-N 248.330 1.277 0 40 BDAB CN(C)C(=O)/C=C/c1ccc2c(c1)OCO2 12474985 CEUCWGNOCLVFRN-GQCTYLIASA-N 219.240 1.517 0 40 BDAB CNC[C@@H](O)Cn1ccc2ccccc21 818950 CYFIXMHPZSFQFE-LLVKDONJSA-N 204.273 1.222 0 40 BDAB Cc1cccc(NC(=O)CN2CCC[C@H](O)C2)c1 47864867 OUGUOYQBOSPIQH-ZDUSSCGKSA-N 248.326 1.390 0 40 BDAB C[C@@H]1C[C@@H](C)CN(CCCNC(N)=O)C1 78451300 XHSWPGMLISMTKJ-NXEZZACHSA-N 213.325 1.023 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)NC[C@@H](C)C(=O)O)C1 54335835 LJXCXTRCJRNUHZ-OPRDCNLKSA-N 242.319 1.395 0 40 BDAB COC(=O)N1CCN(c2ccc(C)cc2)CC1 1561655 VRCYXMWIDWEHPR-UHFFFAOYSA-N 234.299 1.883 0 40 BDAB O=C(NCCO)Nc1ccccc1Cl 1732166 ITLGSFMBXPNVRC-UHFFFAOYSA-N 214.652 1.454 0 40 BDAB CC[C@@H](C)n1c(=O)[nH]c2ccccc2c1=O 42656841 RKAHDENFDWMHKI-MRVPVSSYSA-N 218.256 1.661 0 40 BDAB Cc1ccc(-n2nnnc2S)c(C)c1 6404428 XAFZUUBFIXXHIZ-UHFFFAOYSA-N 206.274 1.568 0 40 BDAB in-vitro CCCc1nnc(CSc2nnc(C)[nH]2)o1 7604709 BTNDXCASXZODOT-UHFFFAOYSA-N 239.304 1.741 0 40 BDAB COc1cccc(OC)c1C(=O)c1ncco1 43210572 KAWXFKOIRDUKCM-UHFFFAOYSA-N 233.223 1.923 0 40 BDAB Cc1noc(CCNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1 106517140 UMBWARMYUABPMO-DCAQKATOSA-N 249.314 1.473 0 40 BDAB Cc1ccsc1CNC(=O)c1ccc(=O)[nH]n1 25676744 BUSQUTGVVZNWFF-UHFFFAOYSA-N 249.295 1.070 0 40 BDAB CC(C)N(CC(=O)O)[C@H]1CC[C@H](N(C)C)CC1 100177725 VWXPKAUYGWEATB-TXEJJXNPSA-N 242.363 1.654 0 40 BDAB CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O 1669703 JIYSWHFJZINGEZ-LLVKDONJSA-N 222.219 1.270 0 40 BDAB in-vitro COc1ccc(C(=O)O)cc1[C@@H]1CCCN1 72202263 AAEBMJBEJVNKKB-JTQLQIEISA-N 221.256 1.818 0 40 BDAB CCSc1ccc(N[C@H](CC)C(N)=O)cn1 72281419 KYBRPEFIPFVRJA-SECBINFHSA-N 239.344 1.869 0 40 BDAB Cc1c(C(=O)N2CCC(C)CC2)cnn1C 54458147 YYRQQSRLMMOZHX-UHFFFAOYSA-N 221.304 1.601 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)c1cc[nH]n1 36615099 CKTOIGIFQDBZMG-UHFFFAOYSA-N 231.211 1.391 0 40 BDAB CC[C@H](C)[C@H](N)CN1CCSCC1 20257453 DXYMWDCYWUJHRU-VHSXEESVSA-N 202.367 1.409 0 40 BDAB C[C@H](O)CNC(=O)c1ccccc1Cl 12973774 RHEOTAFAFSOGOT-ZETCQYMHSA-N 213.664 1.451 0 40 BDAB NCc1csc(CNC(=O)c2ccccc2)n1 72312208 GNNNUYNKBXYROZ-UHFFFAOYSA-N 247.323 1.532 0 40 BDAB in-vitro CCOC(=O)c1c(OC)c(=O)[nH]c2ccccc12 27558132 BNTZEWCLWSKEAK-UHFFFAOYSA-N 247.250 1.713 0 40 BDAB COc1ccccc1C(=O)N1CCN[C@@H](C)C1 62617039 DSZCACCCYSPTJI-JTQLQIEISA-N 234.299 1.129 0 40 BDAB NCc1cn(Cc2ccccc2F)cn1 71509268 WLDBUMLGUIPEBX-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB CCS(=O)(=O)Nc1cccc(C)n1 13947690 AQECOJHFWHLMFR-UHFFFAOYSA-N 200.263 1.152 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)C2CC2)c(=O)[nH]1 65494888 IZZOHGWAFYAMAN-MRVPVSSYSA-N 220.272 1.212 0 40 BDAB O=C(OCc1ccccc1)N1C[C@@H]2CON[C@H]2C1 95080454 CTIQOBZAVKTZKX-NEPJUHHUSA-N 248.282 1.158 0 40 BDAB in-vitro CC(=O)N[C@@H](CC(=O)O)c1cccs1 5378233 QWGNBONLKWHDHS-ZETCQYMHSA-N 213.258 1.400 0 40 BDAB in-vitro Cc1ccc(C)c(NC(=O)N[C@@H](C)C(=O)O)c1 5425264 GYHWGNJDBUYLME-VIFPVBQESA-N 236.271 1.898 0 40 BDAB N=C1C(=O)OC[C@H]1c1cc(Cl)ccc1N 4649585 GVXWQGPNNLDGAF-ZETCQYMHSA-N 224.647 1.582 0 40 BDAB CC(=O)N[C@@H]1CCc2ccc(F)cc2C1 66323452 HHMZIDJIYLVREV-GFCCVEGCSA-N 207.248 1.819 0 40 BDAB COCOc1cc(OC)ccc1C(C)=O 5632291 KDYJRGVIOZGMHZ-UHFFFAOYSA-N 210.229 1.881 0 40 BDAB C/C(=C\C(=O)N[C@H]1CCCC[C@H]1O)C1CC1 95441365 DOVDOXIBBHLHAL-VDTGWRSZSA-N 223.316 1.762 0 40 BDAB Cn1c(=O)c(/C=C/C(=O)O)cc2ccccc21 8039541 OVXBKHFDHRXVFG-VOTSOKGWSA-N 229.235 1.636 0 40 BDAB biogenic CCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408709068 WVZIAIPZELZTTQ-SNVBAGLBSA-N 234.299 1.042 0 40 BDAB Nc1ccccc1CC(=O)NC[C@H]1CCCO1 20155720 LFYXBMXCQVBYMW-LLVKDONJSA-N 234.299 1.107 0 40 BDAB COCCN[C@@](C)(CO)C1CCCCC1 82863451 OMVFQIVPQIOFKJ-LBPRGKRZSA-N 215.337 1.554 0 40 BDAB C/C=C/C=C/C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 85006607 FAEVXYYRZQPSAM-RQBJNGEXSA-N 223.272 1.488 0 40 BDAB O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccnc1 95961786 QOSLBJKYOWQZLE-WCBMZHEXSA-N 234.255 1.065 0 40 BDAB COC(=O)/C=C(/NC(C)=O)c1ccccc1 113276483 MHZDCUVUBSLVDC-DHZHZOJOSA-N 219.240 1.337 0 40 BDAB Oc1n[nH]c2c1cnc1cc(F)ccc12 64874570 JBRZDYBCZTZMOV-UHFFFAOYSA-N 203.176 1.956 0 40 BDAB Cc1nnc2sc(-c3cc(N)cc(N)c3)nn12 20134752 AJUKBROXZZNZKH-UHFFFAOYSA-N 246.299 1.326 0 40 BDAB Cc1ncc(C(=O)O)c(N2CCCC2)n1 20385820 WWQPTCQOPKGLQC-UHFFFAOYSA-N 207.233 1.083 0 40 BDAB CC(C)(C)OC(=O)NC12CCC(CN)(C1)C2 306145615 KOZALOFSHAOBKD-UHFFFAOYSA-N 226.320 1.783 0 40 BDAB COCCNc1cncc(-c2ccnn2C)c1 521398470 IRWSZYDRTDECOI-UHFFFAOYSA-N 232.287 1.540 0 40 BDAB c1ccc2oc(CN3CCNCC3)cc2c1 38086661 VCIMEDPTGVLFNB-UHFFFAOYSA-N 216.284 1.838 0 40 BDAB N=C(N)c1ccc(I)o1 32593341 XHMWDHQUAINDQA-UHFFFAOYSA-N 236.012 1.168 0 40 BDAB CC(C)[C@H]([C@@H](CN)CO)N1CCCCC1 72210598 HLBGNVNRZIRRAK-NWDGAFQWSA-N 214.353 1.064 0 40 BDAB CCOC(=O)COc1ccc2[nH]c(=O)ccc2c1 72220899 FLJQVWQEEAHNQY-UHFFFAOYSA-N 247.250 1.470 0 40 BDAB Cc1ccc(CCC(=O)N2CC[C@H](O)C2)c(C)c1 78995978 VCSAPMAWWKLNIM-AWEZNQCLSA-N 247.338 1.829 0 40 BDAB O=CN1CCC[C@H]1c1cccnc1N1CCCC1 72215969 VCXVYGCFGDPJBU-ZDUSSCGKSA-N 245.326 1.975 0 40 BDAB O=c1[nH]cccc1OCc1ccccc1 34624416 CHPFCHGKXZKMHV-UHFFFAOYSA-N 201.225 1.954 0 40 BDAB CC(C)Cn1nnnc1-c1cccc(N)c1 33648650 JQVJRHOCQXWSKL-UHFFFAOYSA-N 217.276 1.578 0 40 BDAB in-vivo COc1ccc2c(c1)c(CCN)cn2C 32501319 OTEBNZFSZYXZFI-UHFFFAOYSA-N 204.273 1.688 0 40 BDAB CC(C)CCNC(=O)CC1CCN(C)CC1 74920972 HVIVNAFOVSRLQT-UHFFFAOYSA-N 226.364 1.881 0 40 BDAB Cc1cc(O)cc([C@@H]2CCCN(CCO)C2)n1 72356864 XYAZIJDWYGHFOA-LLVKDONJSA-N 236.315 1.267 0 40 BDAB CC[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1nccn1C 183577015 DTFDFKYBAIAJLA-QJPTWQEYSA-N 235.331 1.398 0 40 BDAB C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1COCCO1 47954152 PSNOWUPTWRIQSD-MXWKQRLJSA-N 227.304 1.097 0 40 BDAB CSc1nc2ccc(C)cc2c(=O)n1C 42177927 WSDOJRDIPSTZFS-UHFFFAOYSA-N 220.297 1.964 0 40 BDAB O=C1C[C@H](C(=O)O)[C@@H](c2cccc(O)c2)O1 85394050 AAVHJLVLMCBWPX-WCBMZHEXSA-N 222.196 1.081 0 40 BDAB Cn1cc(SC(F)(F)C(=O)O)cn1 88099462 MGEHJXHEUGWVOR-UHFFFAOYSA-N 208.189 1.190 0 40 BDAB NC(=O)CN1[C@H]2CC[C@H]1CC1(C2)CC1(F)F 528586693 NAPRLOYUEXIDFK-YUMQZZPRSA-N 230.258 1.124 0 40 BDAB CC(C)N(C)S(=O)(=O)NCc1cccs1 44944658 HOQPRBCWYWJHDU-UHFFFAOYSA-N 248.373 1.423 0 40 BDAB C[C@H](C[C@H](N)CC(=O)O)c1ccccc1 44216336 LXVZGGJXEBABOG-KOLCDFICSA-N 207.273 1.982 0 40 BDAB COCCOc1cccc(CC(=O)O)c1 48806073 HKYOIHOUDNWCTD-UHFFFAOYSA-N 210.229 1.339 0 40 BDAB Cc1ccc([C@H](C)N2C[C@@H](C(=O)O)CC2=O)cc1 42340690 DAIHDMJBSUBOAG-JQWIXIFHSA-N 247.294 1.989 0 40 BDAB COc1ccc([C@@H]2CC(N)=NN2C)cc1OC 222548946 YXHRLDMHQXKGJO-VIFPVBQESA-N 235.287 1.353 0 40 BDAB Cc1ccc([C@@H]2OC(=O)C[C@H]2C(=O)O)o1 85394951 QCGYKLWBGADXKX-HZGVNTEJSA-N 210.185 1.277 0 40 BDAB COc1c(F)cc(C(N)=O)c(F)c1F 97446624 PURQSLMVFCTKKP-UHFFFAOYSA-N 205.135 1.211 0 40 BDAB COc1ccccc1[C@@H](C)n1cc(C(=O)O)nn1 96510198 MPDBRRPJKQYQLY-MRVPVSSYSA-N 247.254 1.594 0 40 BDAB COCCSc1ccccc1S(C)(=O)=O 96410911 GNTWAGIWKULQGZ-UHFFFAOYSA-N 246.353 1.829 0 40 BDAB CC[C@@](Cl)([C@@H](C)O)S(=O)(=O)CC 96520771 INELHIOZHHOREX-RQJHMYQMSA-N 214.714 1.147 0 40 BDAB c1cnc(SC2C[C@@H]3CC[C@H](C2)N3)nc1 95908598 LZKWZASHCZDWFO-ULKQDVFKSA-N 221.329 1.852 0 40 BDAB COC(=O)[C@@H]1CC[C@@]2(C1)SCCC[S@]2=O 242592176 OKWMDXTUNBPVJQ-FFTROKDMSA-N 248.369 1.541 0 40 BDAB c1cc([C@H]2COCCN2CC2CCC2)[nH]n1 257343661 ZTXLLSQBTWBUMN-GFCCVEGCSA-N 221.304 1.583 0 40 BDAB COC(=O)c1cc(OC)c(C(F)(F)F)cn1 396120172 MPJQIEAXWQVQEL-UHFFFAOYSA-N 235.161 1.896 0 40 BDAB NNC(=O)[C@H]1CC[C@@H](Oc2ccccn2)CC1 146819185 UPPAITGJPSHRNY-MGCOHNPYSA-N 235.287 1.009 0 40 BDAB CCc1nn(C)c(Cl)c1CN1CCNCC1 68587406 ABIXOWLPIOOLAA-UHFFFAOYSA-N 242.754 1.041 0 40 BDAB in-vitro Cc1cc(C)n(CC(=O)NCC(F)(F)F)n1 44451356 GXNXPACLUZEOHJ-UHFFFAOYSA-N 235.209 1.178 0 40 BDAB Cc1nc2ccccc2nc1N1CCC[C@H]1CO 52099625 SCBCKKPOCVKPNV-NSHDSACASA-N 243.310 1.899 0 40 BDAB Cc1ccc([C@@H]2NC(=O)NC2=O)cc1F 75772360 RMLYWMPXXDZENW-QMMMGPOBSA-N 208.192 1.015 0 40 BDAB in-vitro COc1ccc(CN[C@H]2CCOC2)cc1OC 76683807 BUPLSTXCTCFLLI-NSHDSACASA-N 237.299 1.582 0 40 BDAB CC[C@@H](C)CS(=O)(=O)Cc1cc(C)on1 88326831 DUEIYAOLZGFTKH-MRVPVSSYSA-N 231.317 1.944 0 40 BDAB C[C@H](O)C[C@@H](C)NC(=O)c1cc(F)cc(F)c1 96008263 BQVUTZLNKCSKIU-SFYZADRCSA-N 243.253 1.854 0 40 BDAB c1cc(CN2CCN(C3CCC3)CC2)ccn1 98013297 MCDPXMIVDHIHRS-UHFFFAOYSA-N 231.343 1.752 0 40 BDAB CC(=O)N(C)[C@H]1CCN(c2ncnc(C)c2C)C1 1888844536 FUAOYTYUHUCIBX-LBPRGKRZSA-N 248.330 1.150 0 40 BDAB O=Cc1ccc(OCCCC(=O)O)cc1 2392129 GKECISRCTNHSNA-UHFFFAOYSA-N 208.213 1.743 0 40 BDAB in-vitro O=C(/C=C/c1ccccc1)N[C@H]1CSC[C@H]1O 12031748 QFDAGCYGQUDEAG-FNSAGKMKSA-N 249.335 1.292 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](N)CC1(F)F 606301412 SYJPCDJHRFQDAX-RNFRBKRXSA-N 236.262 1.636 0 40 BDAB O=C(O)Cc1ccnn1Cc1ccccc1 140714144 DWAZZEXAOUGLDM-UHFFFAOYSA-N 216.240 1.559 0 40 BDAB CCOC(=O)Cc1n[nH]c(-c2ccccc2)n1 13545342 ZCFQBUMTWGIOCY-UHFFFAOYSA-N 231.255 1.577 0 40 BDAB Cc1cc(-c2nccnc2[C@H]2CCCNC2)n[nH]1 205686639 IVVKYOURHXHQFR-JTQLQIEISA-N 243.314 1.642 0 40 BDAB Cn1cc(CNCCc2ccccn2)cn1 20075128 YMVGDQQDXPCLSF-UHFFFAOYSA-N 216.288 1.147 0 40 BDAB Cc1ccc(-n2ccnc2)c(C(=O)O)c1 52981012 LGYWONXHPYENRN-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB in-vitro CCCC(=O)N1CCCN([C@@H]2CCOC2)CC1 367529806 VKCQYLPEZCDANZ-GFCCVEGCSA-N 240.347 1.110 0 40 BDAB COc1ccc2c(c1)OCC[C@H]2C(=O)O 39290853 MLFSXHUGNVCALM-SECBINFHSA-N 208.213 1.646 0 40 BDAB in-vitro COc1ccc(N)cc1C(=O)N1CCCC1 20156008 LSAWYAZFUATFDW-UHFFFAOYSA-N 220.272 1.513 0 40 BDAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CO 32628351 FMATXKUIGQODAH-MXWKQRLJSA-N 214.305 1.983 0 40 BDAB On1nnc2cc(C(F)(F)F)ccc21 32668 GLZWHGWUBRATFM-UHFFFAOYSA-N 203.123 1.687 0 40 BDAB CC(=O)NCCc1nc2ccccc2[nH]1 201090 VYTQKASBEONUKH-UHFFFAOYSA-N 203.245 1.242 0 40 BDAB Cc1cc(Nc2ccccc2O)n2ncnc2n1 267582 SEDSDLJUIVBONW-UHFFFAOYSA-N 241.254 1.882 0 40 BDAB O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1 12428749 NECVHAGQYCRDHY-UHFFFAOYSA-N 238.634 1.078 0 40 BDAB O=Cc1ccccc1C(=O)OC[C@@H]1CCCO1 2044331 VNIZDAVHXBPQNW-NSHDSACASA-N 234.251 1.835 0 40 BDAB CCOC(=O)[C@@H]1CCCN(c2ncccn2)C1 54614214 OHUDQMYNEIUZRO-SNVBAGLBSA-N 235.287 1.256 0 40 BDAB COc1cccc(C(=O)Nc2nc(C)no2)c1 42702795 HSURHBRCCVQUNZ-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB CC1CCN(C(=O)[C@H]2CCCCN2)CC1 4287486 ZDXLYSKUSYNTAK-LLVKDONJSA-N 210.321 1.387 0 40 BDAB CC(C)=CC(=O)N(C)CC(=O)NC(C)(C)C 43120623 VFFMRUMHTOUCLT-UHFFFAOYSA-N 226.320 1.326 0 40 BDAB Cc1ccc(Nc2ccc3nnnn3n2)cc1C 12532987 NUBRLLNKMXUUFX-UHFFFAOYSA-N 240.270 1.880 0 40 BDAB CCn1c(S)nc2ncccc2c1=O 100564282 UVAOLWHLRUPPKX-UHFFFAOYSA-N 207.258 1.100 0 40 BDAB CC(C)CN1C[C@]2(C)CNC[C@@](C)(C1)C2 100475527 JFVICDDTHSNTRJ-STQMWFEESA-N 210.365 1.964 0 40 BDAB O=C(O)[C@@H]1CCNC[C@H]1c1ccccc1 82930137 IUQCREJDCUZOJB-MNOVXSKESA-N 205.257 1.464 0 40 BDAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(N)=O 3265546 ABFSXZAJKFKUMY-SECBINFHSA-N 248.326 1.588 0 40 BDAB COc1ccc([C@H]2CCN([C@@H](C)C(N)=O)C2)cc1 58217450 DJCQMCYREBSNLY-JQWIXIFHSA-N 248.326 1.358 0 40 BDAB C/C=C1\NC(=S)N(C2CCCCC2)C1=O 2184550 IPSNJFYHJNBYIB-MBXJOHMKSA-N 224.329 1.940 0 40 BDAB O=C(Nc1ccc(F)cc1)N[C@H]1CCNC1 36288044 OVNHILGOFGACGM-JTQLQIEISA-N 223.251 1.309 0 40 BDAB in-vitro COc1ccc(-c2cc(=O)n(C)cn2)cc1 23144956 LUUKGEGALQDIHO-UHFFFAOYSA-N 216.240 1.456 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)C[C@H]2C=CCC2)C1 62912948 QPEMIKKICBJAFT-GXFFZTMASA-N 237.299 1.666 0 40 BDAB O=C1[C@@H]2CCCN2C(=O)CN1Cc1ccccc1 4029532 NELSGUAWZIBOMG-LBPRGKRZSA-N 244.294 1.020 0 40 BDAB biogenic O=C([C@@H]1CCCO1)N1CCOc2ccccc2C1 64541988 QSZNQAKXUVSDPB-ZDUSSCGKSA-N 247.294 1.587 0 40 BDAB CC[C@H](C(=O)O)n1nnc(-c2ccsc2)n1 4218785 SMXMWEJIWOYPQS-SSDOTTSWSA-N 238.272 1.437 0 40 BDAB Cc1ccc(Cl)c(C[C@H](N)C(=O)O)c1F 39712903 ZDAQVJPMTQAHAO-QMMMGPOBSA-N 231.654 1.742 0 40 BDAB Cc1nc(NC(=O)[C@@H]2CCCO2)sc1C 6255040 ZBVIWVLOOQTLIX-QMMMGPOBSA-N 226.301 1.877 0 40 BDAB CN(C)CCCN1CCC(=O)[C@@H]2CCCC[C@@H]21 4342927 XRHMZCPDNZTCHO-OLZOCXBDSA-N 238.375 1.772 0 40 BDAB OCCCN[C@@H]1CCc2cc3c(cc21)OCCO3 95419176 POWLULTVDWDDHB-GFCCVEGCSA-N 249.310 1.417 0 40 BDAB O=C(O)c1cn(-c2ccc(Cl)cc2F)nn1 20216588 KRXVWLFYEOZWMP-UHFFFAOYSA-N 241.609 1.758 0 40 BDAB CN1CCN([C@H](CN)c2ccc(F)cc2)CC1 19796083 SGZLJAMRWOGKGC-CYBMUJFWSA-N 237.322 1.073 0 40 BDAB Cc1cc(=O)[nH]c2c1c(O)nn2C(C)C 5687156 ZRJOTGMDUQQTSF-UHFFFAOYSA-N 207.233 1.320 0 40 BDAB COc1cc(/C=C\C(=O)O)cc(OC)c1OC 5958493 YTFVRYKNXDADBI-PLNGDYQASA-N 238.239 1.810 0 40 BDAB biogenic,in-vitro CC(C)C(=O)NC(C)(C)C(C)(C)C(=O)O 83643874 QPOXJRHKGYVWJX-UHFFFAOYSA-N 215.293 1.648 0 40 BDAB Cc1cnn(CC(=O)Nc2ccnn2C(C)C)c1 68235554 ZTVNBORHILOKRC-UHFFFAOYSA-N 247.302 1.608 0 40 BDAB CCn1cc(NCc2cnn(C)c2C)cn1 20350934 YISWHUOXNOIQMM-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB COc1ccc(Cl)c(CC(=O)O)c1 19974313 NLBOKHCTHYDHRG-UHFFFAOYSA-N 200.621 1.976 0 40 BDAB in-vitro Cc1ccoc1C(=O)N1CCC[C@H](C)[C@@H]1CN 70175882 FCOSDWYCFIZSTA-ONGXEEELSA-N 236.315 1.787 0 40 BDAB O=C(NCCO)c1cc2sccc2s1 22996565 KKKNRCNSSLPCOI-UHFFFAOYSA-N 227.310 1.685 0 40 BDAB CCC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 82634638 HNQOOWCYCALODH-UHFFFAOYSA-N 247.703 1.580 0 40 BDAB CC[C@H](COC)NC(=O)OC(C)(C)C 82776995 DZQBOXFQDSCNRZ-MRVPVSSYSA-N 203.282 1.936 0 40 BDAB in-vitro Oc1nc(-c2cccs2)nc2n[nH]nc12 97021077 ICQDNRWSNUXONK-UHFFFAOYSA-N 219.229 1.182 0 40 BDAB CN(C)C(=O)NCc1ccc(N)cc1Cl 97147742 ZJUDHUKOCYYBFZ-UHFFFAOYSA-N 227.695 1.693 0 40 BDAB O=C(CC[C@@H]1CCCO1)NC[C@H]1CCCS1 89598130 GDFRKQVJSOKUHW-WDEREUQCSA-N 243.372 1.957 0 40 BDAB NC[C@@H]1CC(c2cccc(Cl)c2)=NO1 69978429 GFUSKDVOLQNUOY-VIFPVBQESA-N 210.664 1.792 0 40 BDAB CNCC(=O)N1C[C@H](C)CN(C)c2ccccc21 152301071 SOFRWCXNBBPKIT-LLVKDONJSA-N 247.342 1.325 0 40 BDAB Nc1ccc(C2(C(=O)N3CCCC3)CC2)cc1 125938009 YQWFAVRRUNOTMF-UHFFFAOYSA-N 230.311 1.923 0 40 BDAB Cn1ccc([C@@]23CC[C@@H](C2)[C@@H]3C(=O)O)n1 1535513495 PWMGLZNGVTWCMF-JVUFJMBOSA-N 206.245 1.172 0 40 BDAB CC[C@H](C)NC(=O)c1cnc2ccccn2c1=O 32899902 UCZVEDNXLBLCTI-VIFPVBQESA-N 245.282 1.223 0 40 BDAB CCC[C@H](N)CN(C)CCc1ccccn1 36873596 SPHSASOJTDPVSL-LBPRGKRZSA-N 221.348 1.683 0 40 BDAB Cc1nc([C@@H]2CNCCO2)cc(N2CCCC2)n1 72386401 VHSPPWBBNMXXHC-LBPRGKRZSA-N 248.330 1.046 0 40 BDAB CCc1cc(C(=O)N[C@H](C)CC(C)=O)[nH]n1 129139116 OEMVBPXGXULZCZ-SSDOTTSWSA-N 223.276 1.070 0 40 BDAB Cc1noc([C@@H]2CCCN2Cc2cncn2C)n1 72357401 FVXYLRBCBOYSDP-NSHDSACASA-N 247.302 1.449 0 40 BDAB O=C1N[S@@](=O)Nc2sc3c(c21)CCCC3 35168748 LZAOFKXFECPHEJ-HNNXBMFYSA-N 242.325 1.361 0 40 BDAB COC(=O)Cn1cc(NC2=NCCCC2)cn1 217811270 SOUQZGHFYATACV-UHFFFAOYSA-N 236.275 1.050 0 40 BDAB O=C(NCCc1ccncc1)c1ccc(=O)oc1 38488802 BQDHYIREODUVOW-UHFFFAOYSA-N 244.250 1.007 0 40 BDAB CC[C@@H](NC(=O)c1ccoc1C)C(=O)O 35409616 RBKUDXBKEUURKW-MRVPVSSYSA-N 211.217 1.181 0 40 BDAB COc1cccc(Oc2n[nH]nc2C(=O)O)c1 39319294 BJENQCLSVYGDQF-UHFFFAOYSA-N 235.199 1.304 0 40 BDAB COCC(=O)N1CCn2cccc2[C@@H]1C(C)C 72368139 LLFWKPJYBUBADO-ZDUSSCGKSA-N 236.315 1.674 0 40 BDAB CC(C)(C)OC(=O)[C@@H]1NC[C@@H]2CCC[C@@H]21 71257228 NEKNRPZRUGJBHN-LPEHRKFASA-N 211.305 1.716 0 40 BDAB Cc1cnn([C@H](CN)c2ccc(F)cc2)c1 42915924 CVZSTZVYLDRGST-GFCCVEGCSA-N 219.263 1.879 0 40 BDAB CC(C)(C)OC(=O)NC1CN(c2ccccn2)C1 79387657 DJXNRCWSAHCRKC-UHFFFAOYSA-N 249.314 1.795 0 40 BDAB CN1C[C@H](c2cccc(Cl)c2)[C@@H](N)C1 225606560 JTOBATWTMMBNKW-MNOVXSKESA-N 210.708 1.696 0 40 BDAB O=C(O)[C@H]1C[C@H](C(F)(F)F)C[C@H](O)C1 225757295 KPAITHZVKSRLMT-HCWXCVPCSA-N 212.167 1.411 0 40 BDAB COC(=O)c1ccccc1CO[C@@H]1CCCNC1 42782942 PSYBRVFKZXEYOT-GFCCVEGCSA-N 249.310 1.742 0 40 BDAB CSc1nn(Cc2ccc(C)c(C)c2)c(=O)[nH]1 194575133 FJZHBKYOTWURMK-UHFFFAOYSA-N 249.339 1.958 0 40 BDAB CCN1C(=O)C2(CC2)c2cc(N)ccc21 85395674 ZLKPRYLCTLOXHP-UHFFFAOYSA-N 202.257 1.667 0 40 BDAB COCOc1ccc(C(=O)O)c(C)c1C 224679092 OKJHBWKIBNQEMR-UHFFFAOYSA-N 210.229 1.984 0 40 BDAB O=C1NN=C2C=Cc3ccccc3[C@H]2N1O 95620083 MJKKPTKNXUUSKZ-SNVBAGLBSA-N 215.212 1.525 0 40 BDAB CCNC/C=C\I 95093925 AYZQGXWVXOEIAZ-ARJAWSKDSA-N 211.046 1.545 0 40 BDAB Clc1nccnc1OC[C@@H]1CCCCN1 96529984 ZYCLJDVVRVBHFY-QMMMGPOBSA-N 227.695 1.651 0 40 BDAB CC[C@@H](C(=O)OC)c1csc(N)n1 231149528 QCXXSAHGPWPQKN-RXMQYKEDSA-N 200.263 1.392 0 40 BDAB CC[C@@H]1CN(CC(N)=O)CC[C@@H]1c1ccccc1 96445744 FFWSOQPHWCAMLX-OCCSQVGLSA-N 246.354 1.987 0 40 BDAB Cc1nccn1[C@H]1CCCN(C[C@@H]2CO2)C1 96510522 LMWGTGDTFNJUHL-NWDGAFQWSA-N 221.304 1.227 0 40 BDAB CC[C@@H](Oc1ccccc1)C(=O)N1CCOCC1 579846 IGSSOXJIZCPYFI-CYBMUJFWSA-N 249.310 1.703 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2[C@H](N)[C@@H]12 606303193 NKLUMVARBVWVMR-BGZDPUMWSA-N 212.293 1.247 0 40 BDAB C[C@@H](O)c1cn(Cc2ccc(F)c(F)c2)nn1 148988284 HIUUGMLCQCNGAD-SSDOTTSWSA-N 239.225 1.658 0 40 BDAB CCN(C)C(=O)c1c(N)cnn1C(C)C 685936305 PMZMXBIQMBCEOX-UHFFFAOYSA-N 210.281 1.138 0 40 BDAB Cc1ccc(C(=O)N[C@H](C)CCC(=O)O)cn1 70309534 WFGNXWGBESLVQJ-SECBINFHSA-N 236.271 1.373 0 40 BDAB CCONC(=O)Cc1ccc(OC)cc1 32902768 WGJQCKGEOONYCH-UHFFFAOYSA-N 209.245 1.305 0 40 BDAB CC1=NN([C@H]2CCCOC2)C(=O)C2(CCC2)C1 871957239 BGXYCSOQVQIJNI-NSHDSACASA-N 236.315 1.944 0 40 BDAB O=C(O)c1ccc(SCCCO)cc1 36970417 NOPGXVRIIXQAIL-UHFFFAOYSA-N 212.270 1.859 0 40 BDAB in-vitro Nc1ccc(S(=O)(=O)C(F)(F)F)cc1F 88066347 LZYAUQOQVYVYKP-UHFFFAOYSA-N 243.181 1.701 0 40 BDAB C1=C[C@H](Nc2ncnc3[nH]ncc23)CCC1 95411602 YZUIVXJUMDUKOT-QMMMGPOBSA-N 215.260 1.874 0 40 BDAB C[C@@H]1Nc2ccc(C(=O)O)cc2N[C@@H]1C 12357143 XLINHWFFZBFAIB-NKWVEPMBSA-N 206.245 1.999 0 40 BDAB NC(=O)c1nsnc1-c1ccccc1O 13123532 ADGXVMUQUSDNCC-UHFFFAOYSA-N 221.241 1.010 0 40 BDAB Cc1c(O)nc(-c2ccccc2)oc1=O 16265025 FLYZJMGUQBFPDF-UHFFFAOYSA-N 203.197 1.716 0 40 BDAB CCOC(=O)NC/C=C\CO[C@@H]1CCCCO1 17176789 ZTYFPTWEAYWQBJ-VLWUPBBWSA-N 243.303 1.832 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccc2c(c1)CCC2 1709576 DVTCGGHZUJTRKN-XFFZJAGNSA-N 244.319 1.521 0 40 BDAB Nc1n[nH]c2nnc(-c3ccccc3)cc12 13489630 OQJKZGGGSJDJQX-UHFFFAOYSA-N 211.228 1.602 0 40 BDAB in-vitro CN(C)[C@H](CNC(=O)C1CC1)c1ccco1 36078747 UEAHHYKJVYXGFM-SNVBAGLBSA-N 222.288 1.409 0 40 BDAB Cc1ccc(CCC(=O)NCCCN(C)C)cc1 10357324 CROUEPHCXPQMJU-UHFFFAOYSA-N 248.370 1.996 0 40 BDAB O=C(O)c1ccc2c(O)c(C(=O)O)ccc2c1O 1701228 FZUDMFCCNVDITF-UHFFFAOYSA-N 248.190 1.647 0 40 BDAB CC(=O)NCCNc1ncnc2ccccc12 24340215 SBCZCABEKVRRKX-UHFFFAOYSA-N 230.271 1.178 0 40 BDAB CC(C)[C@H](C)NCc1nnc2ccccn12 20185499 IMUUPJFMASNEJA-JTQLQIEISA-N 218.304 1.863 0 40 BDAB in-vitro Cc1ccc(N2C[C@H](C(=O)O)CC2=O)c(F)c1 20283086 JVHLLKSGJDLKIZ-MRVPVSSYSA-N 237.230 1.572 0 40 BDAB COc1cccc(N2CC[C@@H](C(=O)O)C2)c1 20357896 GEFRORDDQSAJJS-SECBINFHSA-N 221.256 1.606 0 40 BDAB CC[C@@H](C)C(=O)NC[C@H]1CCCN1CC 40488084 NYDVHDSMUUGSIO-GHMZBOCLSA-N 212.337 1.633 0 40 BDAB COc1cccc(OCCNC(=O)C2CCC2)c1 40499044 KZHAXLYNNZRKPS-UHFFFAOYSA-N 249.310 1.990 0 40 BDAB CC[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C 22130172 VNZZRCPXJDZCIR-UWVGGRQHSA-N 228.336 1.899 0 40 BDAB in-vitro CN[C@@H]1CCCN(C(=O)Cc2ccc(C)cc2)C1 53202650 GIWRWPHZCDZELZ-CQSZACIVSA-N 246.354 1.748 0 40 BDAB CCOC(=O)[C@@H](Cc1ccccc1)NC1CC1 37514451 ZMLDODCNNHRGSX-CYBMUJFWSA-N 233.311 1.913 0 40 BDAB COc1cc2c(cc1CN)OCCCO2 12419684 ZCMSWUHDHLIQNQ-UHFFFAOYSA-N 209.245 1.315 0 40 BDAB CC1CCN(C(=O)CS[C@H](C)[C@@H](C)O)CC1 79072945 CHYWIIZHXRUIMI-GHMZBOCLSA-N 245.388 1.747 0 40 BDAB O=C(O)c1ccccc1C(=O)NCc1ccco1 1686209 IFCUOJRHUHPNRJ-UHFFFAOYSA-N 245.234 1.908 0 40 BDAB CCS(=O)(=O)[C@@H]1CC[C@H]1OC(C)(C)C 1703772 JTHASZYHXWDRHP-RKDXNWHRSA-N 220.334 1.767 0 40 BDAB COC(=O)C1=CCCCCC(=O)[C@H]1C(=O)OC 1709116 DJRWOECTOCFORD-JTQLQIEISA-N 240.255 1.018 0 40 BDAB CCCC[C@@H]1SC(C)(C)C(=O)NC1=O 1751843 HIDAKGXOTAXFOG-ZETCQYMHSA-N 215.318 1.713 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)C2 100050331 XRDRXGVDCVQVPV-HRDYMLBCSA-N 241.287 1.859 0 40 BDAB COCCCNC(=O)c1c(F)cccc1F 55531684 PARGBKKONOMYHI-UHFFFAOYSA-N 229.226 1.731 0 40 BDAB CCNCc1ccccc1-n1cncn1 34825200 BVDMDFCQKXGBIZ-UHFFFAOYSA-N 202.261 1.377 0 40 BDAB O=C(Nc1ccnc(-c2ccncc2)n1)C1CC1 1403188 NTGMYZLNHRENOP-UHFFFAOYSA-N 240.266 1.887 0 40 BDAB CCO[P@](C)(=O)CN1CCC[C@H]1C(=O)O 1434201 XDEJCOWOMGUBSC-AYVTZFPOSA-N 235.220 1.437 0 40 BDAB Cc1ccoc1C(=O)NCCNc1ncccn1 48010432 ATCREECHBFJVLO-UHFFFAOYSA-N 246.270 1.220 0 40 BDAB C[C@@H]1CCC[C@@H](C(=O)N[C@H](C)CC(=O)O)C1 108117857 OTCUXKPIRZVVSN-OPRDCNLKSA-N 227.304 1.792 0 40 BDAB CCCNC(=O)CCc1nc(CCC)no1 58167361 BKOGVJFDANHWTP-UHFFFAOYSA-N 225.292 1.481 0 40 BDAB CC(C)n1nnc(C(=O)O)c1C(F)(F)F 62296224 IWSZDSRUSDIUMV-UHFFFAOYSA-N 223.154 1.576 0 40 BDAB in-vitro CCOc1ncccc1CNC(=O)N1CCC1 44968888 VZZXHPBMEJLURN-UHFFFAOYSA-N 235.287 1.396 0 40 BDAB O=C1CCCc2nc3[nH]nc(O)c3cc21 10339449 JNQSQZNDUCCUEZ-UHFFFAOYSA-N 203.201 1.183 0 40 BDAB CC(C)CCCNS(=O)(=O)c1cnn(C)c1 58393252 OMBXVFWPUAFXMJ-UHFFFAOYSA-N 245.348 1.135 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccc2c(c1)CCO2 58343187 IMDNUJWJRRNFDU-QMMMGPOBSA-N 236.271 1.124 0 40 BDAB C[C@@H](SCC1CCCCC1)C(=O)NC(N)=O 58487767 WSADMJQLUCTELQ-MRVPVSSYSA-N 244.360 1.883 0 40 BDAB Cc1csc(CNC(=O)c2ccc[nH]c2=O)n1 12737063 LYFMLKDFSWSQAK-UHFFFAOYSA-N 249.295 1.070 0 40 BDAB Fc1ccc(CN2CCNCC2)cc1Cl 20300197 KRFOGHPIUODJAR-UHFFFAOYSA-N 228.698 1.884 0 40 BDAB CCC(=O)Nc1ccc(CN2CCOCC2)cc1 22183527 XTPBYHXTJPXFHC-UHFFFAOYSA-N 248.326 1.867 0 40 BDAB CCc1n[nH]c(=O)n1CCOCc1ccccc1 26891687 IOMOZPDFDMVMOU-UHFFFAOYSA-N 247.298 1.351 0 40 BDAB NCCc1nc(-c2ccccc2F)no1 20268673 MOOAQRJFSVXZSB-UHFFFAOYSA-N 207.208 1.377 0 40 BDAB CC(C)c1noc(N2CCC(O)CC2)n1 66348809 SNAOGTUJDXPNEK-UHFFFAOYSA-N 211.265 1.154 0 40 BDAB C[C@@H](NC(=O)Nc1ccncc1)c1nncn1C 46963621 HOUYYRZXDKCCQY-MRVPVSSYSA-N 246.274 1.093 0 40 BDAB Cc1ccc(C(=O)N2CCC(=O)CC2)cc1 19477527 SYWXLNAOEXIDMG-UHFFFAOYSA-N 217.268 1.800 0 40 BDAB COC(=O)c1cc(-c2ccc(O)c(OC)c2)n[nH]1 38478430 FFUXHZJOLATRHJ-UHFFFAOYSA-N 248.238 1.578 0 40 BDAB CC(C)[C@@H]1CCCN1c1ncnc2c1cnn2C 49099720 AVKBHZCOPUDZGB-NSHDSACASA-N 245.330 1.988 0 40 BDAB CCOc1ccc(OCC(=O)O)c(C=O)c1 13609120 KZQCDGUVUOPSHR-UHFFFAOYSA-N 224.212 1.361 0 40 BDAB COCCNC(=O)N(CC(C)C)CC(C)C 84511042 WLEZWLWYFRFOKM-UHFFFAOYSA-N 230.352 1.956 0 40 BDAB Cc1ccc(NC(=O)CCC(=O)O)nc1 5394454 GHXBZQABMIDKRC-UHFFFAOYSA-N 208.217 1.193 0 40 BDAB Cc1ccc2[nH]c(N3CCOCC3)nc2c1 4566720 OPSUPPCAUOGXCO-UHFFFAOYSA-N 217.272 1.708 0 40 BDAB CC(C)CCOC(=O)[C@H](C)NC(=O)C1CCC1 66150443 GYVGJDXRTNMJSE-JTQLQIEISA-N 241.331 1.881 0 40 BDAB CC1(C)CC(N2CCOCC2)CC(C)(C)N1 4888386 FWJOQNJBRSHMEO-UHFFFAOYSA-N 226.364 1.628 0 40 BDAB CCCCC(=O)Oc1ccc(-n2cnnn2)cc1 15838950 VBKKRWKMETUSJY-UHFFFAOYSA-N 246.270 1.758 0 40 BDAB COc1ccc(NC2CCNCC2)nc1 98213734 BKZUTAUJWOBKBO-UHFFFAOYSA-N 207.277 1.254 0 40 BDAB COC[C@@H](N)C(=O)Nc1ccc(Cl)c(F)c1 88003106 HICUTRGJKXTFSX-SECBINFHSA-N 246.669 1.391 0 40 BDAB CCCNC(=O)CSc1nnc(S)s1 8473850 XCDDHXUELYDWNZ-UHFFFAOYSA-N 249.386 1.445 0 40 BDAB CCOC(=O)[C@H]1CCCC[C@]12NCCS2 95933051 YALOUAXWOGQLRS-MWLCHTKSSA-N 229.345 1.772 0 40 BDAB COCCCOc1cccc(C(=O)O)c1 8731423 FOKGDEBXXPPCHS-UHFFFAOYSA-N 210.229 1.800 0 40 BDAB in-vitro O=C1CSC(=O)N1CCNc1ccccc1 8794018 PZASIHYMBNWXJP-UHFFFAOYSA-N 236.296 1.794 0 40 BDAB CC(C)OCCN[C@H]1CCCC[C@@H]1C(N)=O 97103540 GMRBZZGAGXJJME-QWRGUYRKSA-N 228.336 1.045 0 40 BDAB COC(=O)C1(NCC2CCOCC2)CCC1 97109605 TXFHRMXEIRHOCR-UHFFFAOYSA-N 227.304 1.098 0 40 BDAB O=C1N(Cc2cccc(F)c2)CC[C@]12CCNC2 306135511 OTOLNQUCYRAVFX-AWEZNQCLSA-N 248.301 1.538 0 40 BDAB COC[C@H](C)OC(=O)Cc1ccccc1N 20155669 UJASSNZRHYZXLU-VIFPVBQESA-N 223.272 1.389 0 40 BDAB CCN(CC)C(=O)c1n[nH]cc1Cl 32611212 JVDYRAKRUPQVRF-UHFFFAOYSA-N 201.657 1.545 0 40 BDAB C1CCCN(Cc2nnnn2C2CC2)CCC1 44070086 VHGFFFURANSFSK-UHFFFAOYSA-N 235.335 1.774 0 40 BDAB CCOC(=O)c1ccc(OC2CCNCC2)cc1 38580843 JOQPZTQGIMHZOS-UHFFFAOYSA-N 249.310 1.994 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1O)OCc1ccccc1 34564560 NPXGDPYTWXXJKU-NEPJUHHUSA-N 235.283 1.826 0 40 BDAB COc1nc(-c2ccncc2)sc1C(=O)O 218268965 YEQNTHHHAIZUSN-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB Fc1ccc(CNC[C@@H]2CCCNC2)cc1 72202929 HYXPZNWGOSZZQO-GFCCVEGCSA-N 222.307 1.915 0 40 BDAB CCCc1nnc(C(=O)OCC)s1 72206868 YPWQNDVVBKTHCU-UHFFFAOYSA-N 200.263 1.667 0 40 BDAB CCCC(=O)N1CCCC[C@@H]1c1nncn1C 72361197 KIMWRWHQLWWIRB-SNVBAGLBSA-N 236.319 1.669 0 40 BDAB Nc1cccc(-n2nnnc2C(F)(F)F)c1 72226549 YPALXEPPOUMCJB-UHFFFAOYSA-N 229.165 1.263 0 40 BDAB C[C@@]12C[C@@H](Nc3ncnn31)c1ccccc1O2 72333481 NQIRWJCNVQRGNO-BXKDBHETSA-N 228.255 1.900 0 40 BDAB CCOC(=O)[C@H](N)[C@](C)(CC)N1CCCCC1 72210581 ZHXJDVYDYSMPDL-AAEUAGOBSA-N 242.363 1.531 0 40 BDAB CCc1nc2c(s1)C[C@H](C(=O)O)CC2 84248371 DBZZEMNSZAEJNY-ZCFIWIBFSA-N 211.286 1.895 0 40 BDAB Cc1cc(C(=O)N[C@@H]2CCNC2)ccc1F 63055872 RLELOEKOPJCGDB-SNVBAGLBSA-N 222.263 1.226 0 40 BDAB COc1cc([C@@H]2CCNC(=O)C2)ccc1C(C)=O 199776702 WEFBJWRFGUZNPF-LLVKDONJSA-N 247.294 1.891 0 40 BDAB CCN(CC(N)=O)C[C@@H]1C(C)=CCC[C@@H]1C 225603204 ITCUOPUXRWXGAD-NWDGAFQWSA-N 224.348 1.786 0 40 BDAB Nc1cc(=O)[nH]c(-c2ccccc2F)n1 49468760 ICMNLJDQYYQLGP-UHFFFAOYSA-N 205.192 1.158 0 40 BDAB NCc1cccc(N2CCCNC2=O)c1 43323252 XVMRBKRTDYCGMF-UHFFFAOYSA-N 205.261 1.065 0 40 BDAB Nc1cnn(-c2ncc(Cl)cc2Cl)n1 89262212 RHYXRVFMLNTROJ-UHFFFAOYSA-N 230.058 1.551 0 40 BDAB F[C@]1(c2nc(-c3ccco3)no2)CCOC1 335967546 BSIIJXZAWOYIRH-SNVBAGLBSA-N 224.191 1.915 0 40 BDAB CN1CCCC[C@@]12CCN(c1nncs1)C2 96203130 ZIZDXTNIGLGMGR-NSHDSACASA-N 238.360 1.603 0 40 BDAB CC1CCC(N[C@H]2CC(=O)N(C3CC3)C2)CC1 98016425 FSCOPBLVXBKRRI-MCIGGMRASA-N 236.359 1.918 0 40 BDAB O=S(=O)(NC[C@@H]1CO1)c1ccc(Cl)cc1 95096946 KCIXLEGIMVPZML-MRVPVSSYSA-N 247.703 1.017 0 40 BDAB CCOC(=O)c1cnn2ccc(C)cc12 91366446 DQUKVLJJYYYMFC-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB CCCn1cnc2cc(C(=O)O)ccc2c1=O 95470833 SFFXZYCVYQFWLS-UHFFFAOYSA-N 232.239 1.505 0 40 BDAB O=S1(=O)CCNCC[C@H]1c1ccccc1F 618254159 HPVNTEBXKYBFAV-NSHDSACASA-N 243.303 1.275 0 40 BDAB Cn1cc(CN(CC2CC2)C2CCNCC2)cn1 725325712 XFFVDFQTOFOEHU-UHFFFAOYSA-N 248.374 1.384 0 40 BDAB CN1CCC[C@@H](COc2ncccc2F)C1 585655075 YONZQIOCOQMVFM-SNVBAGLBSA-N 224.279 1.941 0 40 BDAB CCOc1ccc(Cl)cc1CC(N)=O 685937115 AWXSKFSTHXFSIK-UHFFFAOYSA-N 213.664 1.767 0 40 BDAB CCNS(=O)(=O)c1ccccc1F 37022052 JSDCKRRVIUDCSX-UHFFFAOYSA-N 203.238 1.124 0 40 BDAB in-vitro CCC[C@H](N)C(=O)N[C@H](C)c1cccnc1 36873260 ANNWVDZUVCNFRL-KOLCDFICSA-N 221.304 1.386 0 40 BDAB COC(=O)[C@H](C)Nc1ccc(F)cc1OC 55482865 CFJKIWLBYMZYNP-ZETCQYMHSA-N 227.235 1.808 0 40 BDAB CCOC(=O)c1cnn2cccc(N)c12 75605834 OFMMFDXLBSKWEW-UHFFFAOYSA-N 205.217 1.093 0 40 BDAB in-vitro CCc1ccc(CN2C[C@@H](CN)CC2=O)cc1 77364359 WKNMHRJFOCBZJC-CYBMUJFWSA-N 232.327 1.556 0 40 BDAB CC(=O)NCc1nccc(N2CCCCC2)n1 96120832 CQHLNQTVZSNGFX-UHFFFAOYSA-N 234.303 1.103 0 40 BDAB Cc1cncc(NC[C@H](O)c2ccco2)n1 96011516 NISHOWAIZPAOQU-VIFPVBQESA-N 219.244 1.524 0 40 BDAB O=C(O)CN(C(=O)[C@H]1C[C@@H]1C1CC1)C1CC1 97035519 HPOGEWYZMLYXLG-ZJUUUORDSA-N 223.272 1.108 0 40 BDAB C[C@H]1CCCC[C@@H]1NCCCCS(C)(=O)=O 97096380 XFWBBLBDEJZYHJ-RYUDHWBXSA-N 247.404 1.980 0 40 BDAB CC(=O)N[C@H]1CC[C@H](N(CCN)C(C)C)CC1 100178636 GDNVSMPNPIXIRI-BETUJISGSA-N 241.379 1.103 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2[C@H](N)[C@@H]21 306885329 NKLUMVARBVWVMR-KZVJFYERSA-N 212.293 1.247 0 40 BDAB O=C1NCCn2c1cc1c2CCCCC1 1772714965 JNGIQBKGSQRVOE-UHFFFAOYSA-N 204.273 1.500 0 40 BDAB CCS(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 5654729 CCPORZNPGXVMAI-RKDXNWHRSA-N 205.323 1.314 0 40 BDAB C/C=C(/CC)C1(CC)C(=O)NC(=S)NC1=O 16921317 JVZPCUDAUIGZKV-DAXSKMNVSA-N 240.328 1.270 0 40 BDAB Cc1cc(=O)n(/C=C\C(=O)O)c2ccccc12 16979764 JROXVBFAAWBWGZ-SREVYHEPSA-N 229.235 1.865 0 40 BDAB Cc1[nH]c(=O)n(C(=O)c2ccccc2)c1C 17945366 FSVJHSDQZSSXHF-UHFFFAOYSA-N 216.240 1.482 0 40 BDAB CC(C)/C=C/C1(C(C)C)C(=O)NC(=O)NC1=O 5440261 NQSWPBYIWLEEIE-AATRIKPKSA-N 238.287 1.207 0 40 BDAB CCCOC(=O)c1ccccc1C(=O)O 1569013 NFOQRIXSEYVCJP-UHFFFAOYSA-N 208.213 1.952 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CCC[C@@](N)(CF)C1 216849978 VLPXLQTUAYSBOS-LLVKDONJSA-N 232.299 1.684 0 40 BDAB CCOC(=O)[C@H](C)Sc1nc(C)n[nH]1 32598916 QMUMYLCXEZVHHX-YFKPBYRVSA-N 215.278 1.157 0 40 BDAB O=C(Nc1ccc2nccnc2c1)NC1CC1 4739763 JYAAFNBGDCEQFU-UHFFFAOYSA-N 228.255 1.914 0 40 BDAB O=C(CCn1ncc2ccccc21)NC1CC1 40757828 WMJOAMKTOADHGA-UHFFFAOYSA-N 229.283 1.705 0 40 BDAB Cc1nc(C)c(Cn2ncccc2=O)s1 278339610 YATHGMXCODNVPW-UHFFFAOYSA-N 221.285 1.365 0 40 BDAB Cc1ccc(C)c(C(=O)N2CC[C@H](CN)C2)c1 50246158 KJHMHAAUELOAOR-GFCCVEGCSA-N 232.327 1.724 0 40 BDAB c1ccn2c(CCNC3CCCC3)nnc2c1 20128158 SLRDELGDJIHACO-UHFFFAOYSA-N 230.315 1.804 0 40 BDAB CC(C)[C@]1(C)C(=O)N=C2c3ccccc3C(=O)N21 86635 IRZIRPLBWVYQDJ-CQSZACIVSA-N 242.278 1.844 0 40 BDAB COc1ccc(NC(=O)[C@@H](C)SC)cn1 32476844 FKKITOBZROWLLZ-SSDOTTSWSA-N 226.301 1.780 0 40 BDAB Cc1cccc(CC(=O)NCCCC(=O)O)c1 52127214 UFAGRAFNWUULIT-UHFFFAOYSA-N 235.283 1.519 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCCC1 32668113 ALDKSOPRCFWEIR-NEPJUHHUSA-N 224.348 1.777 0 40 BDAB CC(=O)n1cc(I)cn1 21301159 VQBDZJOQOOMNRZ-UHFFFAOYSA-N 236.012 1.148 0 40 BDAB in-vitro COc1cc(OC)c2c(C=O)c[nH]c2c1 489503 PUEFWOMNEXJDKS-UHFFFAOYSA-N 205.213 1.998 0 40 BDAB COc1c(C=O)cccc1O[C@@H](C)C(=O)O 22636722 QRHXGIAENDCKTG-ZETCQYMHSA-N 224.212 1.360 0 40 BDAB CCCCC(=O)Nc1cc(C(=O)OC)ccn1 72284934 IECAJAIVKATQSX-UHFFFAOYSA-N 236.271 1.997 0 40 BDAB Cc1ccc(S(=O)(=O)N2CCOC2=O)cc1 320429 QACYAFZJCVCAQA-UHFFFAOYSA-N 241.268 1.136 0 40 BDAB Cc1ccccc1NC(=O)Cc1nnc(N)s1 519897 SRGGRIMTHSWPID-UHFFFAOYSA-N 248.311 1.610 0 40 BDAB Cc1nc2c(cnn2C)c(=O)n1-c1ccccc1 1580091 JAYOFOCIZHZILY-UHFFFAOYSA-N 240.266 1.428 0 40 BDAB O=C(O)[C@@H](O)C(F)(F)c1ccc(F)cc1 2386472 WIFULKKXYLKOPN-SSDOTTSWSA-N 220.146 1.363 0 40 BDAB COc1cc(OCCO)ccc1Br 2510695 QHUJWTGCPSJIMS-UHFFFAOYSA-N 247.088 1.829 0 40 BDAB COc1ccc(C(=O)O[C@H]2CCNC2)cc1 42768919 AYIZNLJNEQYFNO-NSHDSACASA-N 221.256 1.214 0 40 BDAB C[C@H](N)[C@@H]1CCN(Cc2ccccc2)C1 34180705 MVLOUNCMDFCYHO-WCQYABFASA-N 204.317 1.856 0 40 BDAB in-vitro COC(=O)CSC(=S)N1CCC[C@@H](C)C1 4205895 JFIDRESNKYNFSF-MRVPVSSYSA-N 247.385 1.909 0 40 BDAB CC(=O)N/C(=C\c1cc(F)cc(F)c1)C(=O)O 4710227 DHOMOKKAUSLKGQ-WMZJFQQLSA-N 241.193 1.526 0 40 BDAB COc1ccc(N2N=C(C)CC2=O)cc1 6504220 FBFCBNWVKOBJLV-UHFFFAOYSA-N 204.229 1.808 0 40 BDAB CCOC(=O)CSc1nnc(CC)o1 7605185 PKSKYOIYAROEOC-UHFFFAOYSA-N 216.262 1.287 0 40 BDAB Cc1ccc2c(c1)[C@@]1(C)O[C@@H](C=C[C@H]1O)O2 104236838 DYPPSDWPSLYOFZ-FRRDWIJNSA-N 218.252 1.876 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)CCn2cncn2)o1 55313439 FNQRDJAKHXWQCM-SNVBAGLBSA-N 248.286 1.447 0 40 BDAB Cc1cc(NC(=O)NCc2ccccn2)n(C)n1 43435561 USZSYGZGDMGHGH-UHFFFAOYSA-N 245.286 1.445 0 40 BDAB CNS(=O)(=O)c1cc(Cl)ccc1C 26746079 QHXNIKWHOHQNRL-UHFFFAOYSA-N 219.693 1.557 0 40 BDAB O=C(O)c1cnc2ccnn2c1C(F)F 35655599 DHJIMIJRRHBMOJ-UHFFFAOYSA-N 213.143 1.365 0 40 BDAB in-vitro CC[C@@H](C(=O)O)N(C)C(=O)c1ccsc1 44611668 ALKGOQWAQFGOEH-QMMMGPOBSA-N 227.285 1.683 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1ccccc1 10087533 XACZRIKSOXARDD-LBPRGKRZSA-N 218.300 1.570 0 40 BDAB CCSc1nnnn1Cc1ccccc1 58358362 KPNGRFOUTSKJIX-UHFFFAOYSA-N 220.301 1.833 0 40 BDAB CN(C)C[C@@H]1[C@@H](CN(C)C)[C@H]2C=C[C@H]1C2 104151130 DXCLHMIULSJBIZ-CYDGBPFRSA-N 208.349 1.548 0 40 BDAB O=C(O)[C@H]1CNC[C@H]1c1cccc(F)c1 56958672 NKGQZNWWPOLORG-UWVGGRQHSA-N 209.220 1.213 0 40 BDAB Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)on1 28576329 NFNXYXFKJYBPHM-RKDXNWHRSA-N 224.260 1.232 0 40 BDAB Cc1cc(NC(=O)CN(C)Cc2ccco2)on1 48313987 GCMQRSHYIOECGR-UHFFFAOYSA-N 249.270 1.647 0 40 BDAB COCCN(C(=O)c1cnccn1)C1CCCC1 45511716 CYIJJUGVBANSRW-UHFFFAOYSA-N 249.314 1.508 0 40 BDAB C[C@H]1CN(C)[C@@H](C)C[C@H]1NCCCN(C)C 102761562 ZFMHJCHHDNGZAM-RWMBFGLXSA-N 227.396 1.256 0 40 BDAB Cc1ccc(SCCNCCO)c(C)c1 2639080 NUYXJKOBLSPEEW-UHFFFAOYSA-N 225.357 1.977 0 40 BDAB CC(C)CSCCCNC(=O)c1cc[nH]n1 95440625 MFFRRHQYCQDHEV-UHFFFAOYSA-N 241.360 1.919 0 40 BDAB O=C(CCc1ccc(F)cc1)N1CCC1 12973895 GLCWZANINJBWPC-UHFFFAOYSA-N 207.248 1.991 0 40 BDAB CC[C@H](NC(=O)c1ccc(F)c(C)c1)C(=O)O 63055405 NKRHUKPYYYHPEI-JTQLQIEISA-N 239.246 1.727 0 40 BDAB O=C(NCc1ccco1)[C@H]1Cc2ccccc2O1 9154419 CDEGILPQSUWBFB-CYBMUJFWSA-N 243.262 1.900 0 40 BDAB CC[C@@H](C)N(C)C(=O)Nc1cc(OC)ncn1 96008667 KICOKMKLLGWLGS-MRVPVSSYSA-N 238.291 1.747 0 40 BDAB CC(C)N(C)CCOC(=O)c1ccco1 4673048 OGLZPOVDXKEQGY-UHFFFAOYSA-N 211.261 1.777 0 40 BDAB C[C@H](Nc1cccc2c1CCCC2)C(N)=O 9377131 CRFNADBPYBMBEG-VIFPVBQESA-N 218.300 1.851 0 40 BDAB O=C(N[C@@H](CO)c1ccccc1)C1=CCCC1 97233069 ASFISZVXXZDRNS-ZDUSSCGKSA-N 231.295 1.947 0 40 BDAB CC[C@@H]1CCCCN1c1ccn2c(=O)[nH]nc2n1 67172742 FKKUWXQMEMHRJL-SECBINFHSA-N 247.302 1.187 0 40 BDAB O=C(Nc1ccccc1)[C@H]1CCS(=O)(=O)C1 7069610 ZKUXYKVOISFRDK-VIFPVBQESA-N 239.296 1.060 0 40 BDAB Nc1cc(F)ccc1Sc1ncn[nH]1 19869340 SSVGDMGVVWJTJJ-UHFFFAOYSA-N 210.237 1.677 0 40 BDAB in-vitro Cc1ccc(C)c(CC(=O)OC2COC2)c1 71883942 XAYYTKVPJULVFT-UHFFFAOYSA-N 220.268 1.788 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)N[C@H](C)C2)c(C)n1 70076446 LNEQAIBFAXYPOL-PHIMTYICSA-N 247.342 1.521 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccccc1 8699263 RHZYPIMJMZIAGF-GHMZBOCLSA-N 205.257 1.163 0 40 BDAB in-vitro CC(C)(NC(=O)NCc1ccccc1)C(=O)O 8732079 IWIJRNCRLISFCW-UHFFFAOYSA-N 236.271 1.349 0 40 BDAB Cc1n[nH]cc1CNCC1(O)CCCC1 82687283 ICVJJUZNQCHMLP-UHFFFAOYSA-N 209.293 1.113 0 40 BDAB CN(C)CCNC(=O)Nc1cnc(C2CC2)nc1 97052069 SYGGHHYOCKIWNY-UHFFFAOYSA-N 249.318 1.037 0 40 BDAB COC(CN(C)Cc1cccc(F)c1)OC 85351256 UCOKFASKXHAFBJ-UHFFFAOYSA-N 227.279 1.876 0 40 BDAB O=C(OCCNc1ncccn1)c1cccs1 69588457 WXHYEUNAEPQHOO-UHFFFAOYSA-N 249.295 1.807 0 40 BDAB COC(=O)C1=CC[C@H](NC(=O)OC(C)(C)C)C1 38954109 BPVUUOLKMLXVJR-VIFPVBQESA-N 241.287 1.773 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@]2(CCNC2)C1 33426484 JINVHUHPWPYUSO-AWEZNQCLSA-N 248.301 1.651 0 40 BDAB NC(=O)c1ccc(NCc2ccco2)c(N)c1 35330627 NBOOLVVDVNYFCU-UHFFFAOYSA-N 231.255 1.573 0 40 BDAB Cc1cnc(N2CCCC[C@@H]2CO)nc1Cl 72203242 AWPUPWPJMRJUSD-SECBINFHSA-N 241.722 1.790 0 40 BDAB CCCCN1C(=O)CC[C@H]1CCC(=O)OC 218286969 ZIWUFLVZJSIQNC-JTQLQIEISA-N 227.304 1.731 0 40 BDAB O=Cc1cccn1CC(=O)NC1CCCCC1 33508723 HKJZMDJYNRJYCA-UHFFFAOYSA-N 234.299 1.750 0 40 BDAB CCc1cc(C)c(C(=O)N(CC)CC(N)=O)o1 189694806 KIWKNQOYIVZTJH-UHFFFAOYSA-N 238.287 1.098 0 40 BDAB NC(=O)CCNc1ccc(Br)cc1 36924262 IKTMCUPBZLKFAB-UHFFFAOYSA-N 243.104 1.736 0 40 BDAB COc1ccc(CN(C(=O)[C@H](C)N)C2CC2)cc1 37801557 UPPSMFPFNAIWEO-JTQLQIEISA-N 248.326 1.533 0 40 BDAB CC(C)c1noc(CC2CCNCC2)n1 45893414 XAOAYKBMXLDZNF-UHFFFAOYSA-N 209.293 1.735 0 40 BDAB C[C@H](c1ccccn1)N1CCC(O)CC1 72203933 IUVAEXQMFRVBLP-SNVBAGLBSA-N 206.289 1.599 0 40 BDAB CC(=O)N[C@H](C)c1cccc(N2CCOC2=O)c1 49253000 TVXDMMMBIHYYCH-SECBINFHSA-N 248.282 1.840 0 40 BDAB CCCc1ccc(C[C@H](N)C(=O)O)cc1 44283754 YQBMSPAZAPXDGB-NSHDSACASA-N 207.273 1.594 0 40 BDAB O=C(NCC1CCCCC1)c1cnn[nH]1 88330187 YIJBQFDPADUPEP-UHFFFAOYSA-N 208.265 1.115 0 40 BDAB Cn1cccc1CN1CCC[C@]2(CCNC2=O)C1 96073912 FGHSBQBGFUJLMH-AWEZNQCLSA-N 247.342 1.127 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1ccccc1C 96519424 BOHBJAWUXQAOBY-JQWIXIFHSA-N 242.340 1.852 0 40 BDAB COC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H]1c1ccco1 96473915 WSQIXTZIEXMPNB-IWSPIJDZSA-N 237.255 1.061 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CCCCO)C(=O)O 98044197 BRFDKSWARKFUGQ-MRVPVSSYSA-N 247.291 1.127 0 40 BDAB c1ccc(CN2CCC[C@]3(CNCCO3)C2)nc1 96226818 UBQSDDNENFMEHT-AWEZNQCLSA-N 247.342 1.036 0 40 BDAB Cc1n[nH]cc1CN1CCC(CF)CC1 294983405 GRNIVWRBRNTSQQ-UHFFFAOYSA-N 211.284 1.900 0 40 BDAB COC(=O)c1cc(F)c(OC)cc1F 98210746 ZBMWFDNTWXTIBV-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB CCc1nc([C@H](N)c2ccc(C)cc2)n[nH]1 95534156 CQPWJHNDQXIQRD-LLVKDONJSA-N 216.288 1.724 0 40 BDAB Cc1ccc([C@@H]2[C@@H](CN)[C@H]2S(C)(=O)=O)cc1 242498663 HMWLFUBGCFWOGW-IJLUTSLNSA-N 239.340 1.080 0 40 BDAB CC(C)NC[C@@H]1CC[C@@H](CNC(C)C)O1 242425486 BKZOVCUXEKTPEJ-RYUDHWBXSA-N 214.353 1.530 0 40 BDAB CC1(C)[C@H](N[C@@H]2C=C[C@H](CO)C2)[C@H]2CCO[C@H]21 253369774 HZEKLJINIFYEKT-ZOLYEBIHSA-N 237.343 1.327 0 40 BDAB COc1ccc(/C=C(\NO)C(=O)O)cc1 31777354 GVOHBUMKCQTASR-TWGQIWQCSA-N 209.201 1.100 0 40 BDAB C[C@H](N)c1ccc(NS(C)(=O)=O)cc1 22173780 DCEDNQCQVNFNSU-ZETCQYMHSA-N 214.290 1.078 0 40 BDAB O=C([C@H]1CC=CCC1)N1C[C@H]2C[C@H]1CO2 365024357 ZXPDVQLVOPUUNZ-GARJFASQSA-N 207.273 1.342 0 40 BDAB Cc1cc(N2CN(C)C(=O)[C@H]2C)ccn1 645394846 LCIFWDNYRHSPKW-SECBINFHSA-N 205.261 1.014 0 40 BDAB C[C@@H]1C=C(N)CN(C(=O)OC(C)(C)C)C1 953002268 AWNITLZZWGROBY-MRVPVSSYSA-N 212.293 1.716 0 40 BDAB CC(C)CNC(=O)COc1ccccc1O 36803851 IDQIOYGXSOVXNG-UHFFFAOYSA-N 223.272 1.543 0 40 BDAB C[C@H](NCC(=O)N(C)C)C1CCCCC1 37254288 SYAIIPMTEBJYIA-JTQLQIEISA-N 212.337 1.633 0 40 BDAB Cc1cccc(CN2CCC[C@@H](O)C2)n1 80121027 DRMMIDLVNJQEEW-GFCCVEGCSA-N 206.289 1.347 0 40 BDAB Nc1nc(N2CCCC2)nc(Cl)c1C=O 85347567 XOQVUZBQWPKTHL-UHFFFAOYSA-N 226.667 1.125 0 40 BDAB C[C@@H](CO)Nc1nnc(-c2ccccc2)s1 90100331 BPAOBCBSAWGJCR-QMMMGPOBSA-N 235.312 1.998 0 40 BDAB CNC1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 224033590 XMTRPEYIALXYDZ-UWVGGRQHSA-N 240.347 1.851 0 40 BDAB Cc1cccnc1OC[C@@H]1CN(C)CCO1 1889057284 JJJRKUJRBMXULK-NSHDSACASA-N 222.288 1.099 0 40 BDAB COC(=O)c1cnc(N)c2ccsc12 259810083 PIVGCAQMHMDDOT-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB C[C@H]1CC(c2cc[n+]([O-])cc2)C[C@@H](C)O1 15442209 POEIANNQTQKHAA-DHHPTOIESA-N 207.273 1.991 0 40 BDAB C[C@H](O)CN(C)C(=S)Nc1ccc(F)cc1 16576408 XPEGVPGRXOFQRX-QMMMGPOBSA-N 242.319 1.835 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1cccc(F)c1F 169193349 YURPIBIQEMVPNW-TVQRCGJNSA-N 241.281 1.868 0 40 BDAB CCOc1ccccc1C[C@H](N)C(=O)O 3679847 BAXARNMSRZWGGW-VIFPVBQESA-N 209.245 1.040 0 40 BDAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCC1 10217673 FPOLTTNABKZOJW-UHFFFAOYSA-N 228.251 1.374 0 40 BDAB CCc1nccn1Cc1ccc(C(=O)OC)o1 24547873 AOALPQXXQVIYGS-UHFFFAOYSA-N 234.255 1.873 0 40 BDAB Cc1ccc(CN2CCC3(CCNC3=O)CC2)o1 96046690 HSWHBFYQMNTRJP-UHFFFAOYSA-N 248.326 1.690 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2S(=O)(=O)O 100017945 LKTRVKICUSKZGA-BRDIYROLSA-N 232.301 1.268 0 40 BDAB in-vitro O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NC1CCCC1 101752018 GZOFISGEEDYDIM-QCMRWSPLSA-N 249.310 1.568 0 40 BDAB CCOC(=O)[C@H]1CC[C@@H](NC2CC2)CC1 100329654 UWFBCXHDGNVMTD-MGCOHNPYSA-N 211.305 1.860 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1cccnc1 32647267 GAJPDZLOFVTUTN-ONGXEEELSA-N 247.298 1.182 0 40 BDAB O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCCCC1 32903775 DHLAZYMDRRVYBB-SNVBAGLBSA-N 236.315 1.010 0 40 BDAB O=C(CCc1ccsc1)NCCn1ccnc1 41816398 WPPZUQXEVPQSCD-UHFFFAOYSA-N 249.339 1.694 0 40 BDAB C[C@@H]1c2ccccc2OC(=O)[C@H]1C(=O)O 1705126 UCCWIADWQWVXEK-HZGVNTEJSA-N 206.197 1.410 0 40 BDAB CC(=O)O[C@H]1c2ccccc2C[C@H]1OC(C)=O 1717832 ZSAGZMJOVRIXMF-OLZOCXBDSA-N 234.251 1.779 0 40 BDAB CC[C@H](CO)NC(=O)c1ccc(Cl)cc1 6934404 RNZWQGVITCQRIC-SNVBAGLBSA-N 227.691 1.841 0 40 BDAB CN(C)C(=O)c1ccc(N2CCOCC2)cc1 7504854 WHBOLOPJKLSJSX-UHFFFAOYSA-N 234.299 1.225 0 40 BDAB Cc1c([C@H](C)NC(=O)c2cnccn2)cnn1C 25006395 CINJTFNKCRWDME-QMMMGPOBSA-N 245.286 1.010 0 40 BDAB COc1cccc2c(C(=O)O)cc(O)nc12 8869770 ZIMKBZCDBGZJGS-UHFFFAOYSA-N 219.196 1.647 0 40 BDAB biogenic Cc1cc([C@@H]2CCCN2S(C)(=O)=O)no1 35511211 IUKADXXFBFQTOO-VIFPVBQESA-N 230.289 1.080 0 40 BDAB COc1ccc(NC(=O)c2c[nH]nc2N)cc1 9238228 ACCVBPRCBIGERN-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB CCCCc1noc([C@H]2CCCNC2)n1 57340776 MFLJZBDCKNCFEL-VIFPVBQESA-N 209.293 1.879 0 40 BDAB CNc1snc(C)c1C(=O)NC(C)C 27336609 FGEFMJCORWJWKW-UHFFFAOYSA-N 213.306 1.631 0 40 BDAB C1=C[C@@]2(CCNC2)Oc2cc3c(cc21)OCO3 36141956 IJNAXKKFAGAUJS-ZDUSSCGKSA-N 231.251 1.553 0 40 BDAB N[C@@H](CCc1cc(F)ccc1F)C(=O)O 57939289 XEHBWDCZWQCJRP-VIFPVBQESA-N 215.199 1.309 0 40 BDAB Cc1cc(C)nc(NC(=O)c2cc[nH]n2)c1 95431315 ZBSUFYSHBNECPW-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB Cc1ocnc1CNC(=O)[C@H]1CC[C@@H](C)O1 95450894 NYJXLUQJBCMFCP-GMSGAONNSA-N 224.260 1.167 0 40 BDAB O=C(Nc1cccc2c1OCCO2)NC1CC1 48696745 VXQANUYUHPACIH-UHFFFAOYSA-N 234.255 1.742 0 40 BDAB COC(=O)c1cnc(NC(=O)[C@H]2C[C@H]2C)s1 13006622 HNZOHTZEQGXWSV-RITPCOANSA-N 240.284 1.524 0 40 BDAB COc1ccccc1CC(=O)NCC[C@@H](C)N 63170319 DSVPCHRHAGOBDY-SNVBAGLBSA-N 236.315 1.091 0 40 BDAB COC[C@@H](C)NC(=O)Nc1cccc(C)n1 96013085 AAALIWDORJRNSI-SECBINFHSA-N 223.276 1.546 0 40 BDAB O[C@H](CN1CCSCC1)c1ccccc1F 65622744 AFKZNBHTQUADJE-GFCCVEGCSA-N 241.331 1.908 0 40 BDAB COc1ccc(OC)c([C@H](O)CCC(=O)O)c1 4939567 RZQMALHEURKIFF-SNVBAGLBSA-N 240.255 1.602 0 40 BDAB Cn1cccc1CNC1(CCO)CCOCC1 96474737 KPWMTERXAVHBCW-UHFFFAOYSA-N 238.331 1.046 0 40 BDAB COc1ccc(C[C@H](C)NO)cc1OC 17014045 QESZBOZKJCHKCL-QMMMGPOBSA-N 211.261 1.614 0 40 BDAB Cc1nn(C)cc1[C@H](C)NC(=O)C1CC1 16957992 BISSIGPQNSAHAI-ZETCQYMHSA-N 207.277 1.316 0 40 BDAB CCOc1cncc(N[C@@H](C)[C@H]2CCCO2)n1 91427473 SSDLEOROBLEIRV-VHSXEESVSA-N 237.303 1.855 0 40 BDAB Cc1nc2n(n1)C[C@@H](NCc1ccccn1)CC2 69706027 FHERIUISABXXRP-LBPRGKRZSA-N 243.314 1.086 0 40 BDAB C[C@@H](c1ncc(C(C)(C)C)o1)[S@](=O)CCO 97046695 BNTVLOUGRYKJPT-PWJLMRLQSA-N 245.344 1.774 0 40 BDAB CCCCCN1CC(=O)N[C@H]1c1ccnn1C 97053001 HFGBKQWETRGXKT-GFCCVEGCSA-N 236.319 1.041 0 40 BDAB CNC(=O)c1ccc(OCC(C)(C)O)cc1 95439081 CRANHHAANWACFM-UHFFFAOYSA-N 223.272 1.196 0 40 BDAB C[C@@H]1C[C@H](N(C)C(=O)OC(C)(C)C)CCN1 73657442 LZDVHMLKYPUGAN-NXEZZACHSA-N 228.336 1.994 0 40 BDAB O=C1C[C@@H]2CCCN2c2ccccc2N1 86158627 HLSMUBIYKJJRJH-VIFPVBQESA-N 202.257 1.998 0 40 BDAB in-vitro O=c1[nH]ncc(N2C[C@H]3CCC[C@@H]3C2)c1Cl 89761997 KZFLRLSWBZWJHY-HTQZYQBOSA-N 239.706 1.660 0 40 BDAB CC(=O)N1CCN(Cc2ccc(C)o2)CC1 112120132 ZBJUJZOCSKPMJU-UHFFFAOYSA-N 222.288 1.252 0 40 BDAB Oc1n[nH]c(CN2CCC[C@@H]2C(F)(F)F)n1 527630099 RWCAGKGBNHBZQU-RXMQYKEDSA-N 236.197 1.037 0 40 BDAB Cc1ccccc1[C@](C)(C(=O)O)N(C)C 37357980 RIVANAHEXGHKHZ-GFCCVEGCSA-N 207.273 1.856 0 40 BDAB O=c1[nH]c(-c2ccccc2)nc2c1CNCC2 34135552 JUBDGRFMGFWJFS-UHFFFAOYSA-N 227.267 1.083 0 40 BDAB C[C@@H]1CS(=O)(=O)c2ccccc2[C@@H]1N 35755629 NKQDYSFBXSCBFA-GMSGAONNSA-N 211.286 1.110 0 40 BDAB Cn1c2c(c(=O)c3cc(F)ccc31)CNCC2 72221275 UZCXWIXVTCLWOP-UHFFFAOYSA-N 232.258 1.323 0 40 BDAB O[C@H](Cn1ccnc1)c1ccc(F)cc1 32905029 NRDFBOYEUSTTCC-LLVKDONJSA-N 206.220 1.756 0 40 BDAB Fc1cccc(CNCC2CCNCC2)c1 72203326 OQBSFIIUDCVDHY-UHFFFAOYSA-N 222.307 1.915 0 40 BDAB Cc1c(CC(=O)O)c(=O)[nH]c2ccccc12 43220738 UJKZJLYPOAIKIW-UHFFFAOYSA-N 217.224 1.464 0 40 BDAB C[C@@H](Cc1ccccc1)C(=O)N1CCOCC1 41318595 UTOZWPOGYMDGTQ-LBPRGKRZSA-N 233.311 1.724 0 40 BDAB CCc1nc2cc(C(=O)NC)ccc2n1C 225895643 NVCUCQXXPPXOMY-UHFFFAOYSA-N 217.272 1.495 0 40 BDAB Oc1cccnc1NC(=S)NCc1ccco1 223901569 CTPMWKVJXZSHNN-UHFFFAOYSA-N 249.295 1.867 0 40 BDAB COc1cc(N)ccc1NC(=S)NC(C)=O 226237869 WLKLEBQMMKSPAB-UHFFFAOYSA-N 239.300 1.110 0 40 BDAB NCCc1ccc(N2CCOCC2)c(F)c1 44399070 JSZBKGXHHJOSCC-UHFFFAOYSA-N 224.279 1.164 0 40 BDAB O=C(O)c1cccnc1OCC1CCNCC1 40447905 RKWXZAQONWHSGZ-UHFFFAOYSA-N 236.271 1.158 0 40 BDAB COc1ccc(NC(C)=O)cc1[S@@](=O)O 82116169 FXJIWGIWRKFFAL-UHFFFAOYSA-N 229.257 1.234 0 40 BDAB CN(C(=O)C1(C)COC1)C1CC(C)(C)C1 335130282 MYLWUGAXJQGKDJ-UHFFFAOYSA-N 211.305 1.670 0 40 BDAB CC(C)(CNS(C)(=O)=O)c1cccc(F)c1 98010532 RQFRMWVZBDZJDQ-UHFFFAOYSA-N 245.319 1.653 0 40 BDAB CCS(=O)(=O)[C@@H]1C[C@H]1c1ccc(N)cc1 96510156 ROUFKAJZKFXTDO-WDEREUQCSA-N 225.313 1.559 0 40 BDAB CCCCN1CCN(C[C@H](N)CC(C)C)CC1 96523761 CFXROVACEFESGV-CQSZACIVSA-N 241.423 1.778 0 40 BDAB Clc1ncc2cnn(C3CCOCC3)c2n1 95097369 CULQQOSGINDMJW-UHFFFAOYSA-N 238.678 1.831 0 40 BDAB O=C(NCC1CC1)[C@@H]1CCCN(CC2CC2)C1 96476110 AAMCLJCTVUGUHQ-CYBMUJFWSA-N 236.359 1.635 0 40 BDAB COCC(COC)OC(=O)c1occc1C 96479025 STNJKTPQYQZFKK-UHFFFAOYSA-N 228.244 1.406 0 40 BDAB Clc1cnc(N[C@@H]2CCCOC2)nc1 93538047 GWHJDPSQDHZLCU-MRVPVSSYSA-N 213.668 1.721 0 40 BDAB Cc1cc(C)c(C(=O)N2CC[C@]3(CCOC3)C2)[nH]1 98020274 XWMKVSXDHSXAIZ-AWEZNQCLSA-N 248.326 1.884 0 40 BDAB CC(C)n1nccc1CNCc1ccnn1C 256052504 NONIGIJBBICOJC-UHFFFAOYSA-N 233.319 1.487 0 40 BDAB CC(C)(C)C(=O)N1CC(c2ccncn2)C1 257328861 XHKBBGZVNCNIFL-UHFFFAOYSA-N 219.288 1.449 0 40 BDAB C[C@H](CNC(=O)c1ncccc1O)N1CCCC1 69438896 HZDPILAIJSTZBG-SNVBAGLBSA-N 249.314 1.001 0 40 BDAB CCC[C@@](C)(N)c1nc(C[C@H]2CCCO2)no1 36865025 FGBMNGOWFVLSLK-BXKDBHETSA-N 239.319 1.765 0 40 BDAB COCC(=O)N(C)Cc1ccc(OC)c(F)c1 45700960 LDZQXUYVZUZZFG-UHFFFAOYSA-N 241.262 1.439 0 40 BDAB CC(C)NC(=S)NCCN1CCCCC1 59266536 YSOOPOGNIUOCSZ-UHFFFAOYSA-N 229.393 1.345 0 40 BDAB Brc1cncnc1NC1CC1 85465098 FAEGCQNNWDBRHT-UHFFFAOYSA-N 214.066 1.813 0 40 BDAB in-vitro c1nsnc1N1C[C@H]2CN(C3CC3)C[C@@H]2C1 585383806 OOQFMLMIBICBNK-RKDXNWHRSA-N 236.344 1.069 0 40 BDAB CS(=O)(=O)N1CC[C@@H](c2cccs2)C1 824864495 WXQGSEGILBVKMY-MRVPVSSYSA-N 231.342 1.497 0 40 BDAB N[C@@H](C[C@H](CC1CCCCC1)C(=O)O)C(=O)O 12649634 MXSQZJNEEHYKAD-UWVGGRQHSA-N 243.303 1.460 0 40 BDAB Cc1cc([C@@H]2CCCN2CCC(=O)O)nn1C 12398754 UIJYNJSGLVSOLS-NSHDSACASA-N 237.303 1.340 0 40 BDAB CCn1ccc(COCCCC(=O)O)n1 12398874 XQVODUIEOMFTQK-UHFFFAOYSA-N 212.249 1.284 0 40 BDAB Cc1ccc(C(=O)Nc2[nH]ncc2C(N)=O)cc1 16292028 NOGOUGPOTYDGNY-UHFFFAOYSA-N 244.254 1.069 0 40 BDAB C[C@@H]1CC(=O)N=C(SC(=O)c2cccnc2)N1 16608354 JABYPSPMUGIJBL-SSDOTTSWSA-N 249.295 1.219 0 40 BDAB Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)nc1 12643015 GTJHBAFCSWWCSU-UHFFFAOYSA-N 229.239 1.331 0 40 BDAB COc1ccc(C(C)=O)cc1CC(=O)NC1CC1 23142953 GAXFEGGFECQUIC-UHFFFAOYSA-N 247.294 1.719 0 40 BDAB Cc1ccnc(NC(=O)c2cc(O)ncn2)c1 225524962 JIGGONJKEINACW-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB CCCNC(=O)[C@@H](C)N1CCC(C)CC1 52635685 OVWPOWRGBGCWIR-LLVKDONJSA-N 212.337 1.633 0 40 BDAB CC(C)n1ccc(CN2C(=O)C[C@H](C)C2=O)n1 95442102 DNHCOGIIGRFTOQ-VIFPVBQESA-N 235.287 1.359 0 40 BDAB O=C(NC1CCCCC1)C(=O)NC1CCCC1 3093187 SNWSHMYFGPUZHD-UHFFFAOYSA-N 238.331 1.494 0 40 BDAB COC(=O)Cc1nnc(-c2cccs2)o1 40539431 FQPIUBXQNCBJTM-UHFFFAOYSA-N 224.241 1.514 0 40 BDAB CC(C)(C)NC(=O)[C@@H]1CCN(c2ccccn2)C1 2086882027 ZAAPPRPHIDOAHI-LLVKDONJSA-N 247.342 1.823 0 40 BDAB Cc1cc(O[C@@H]2CCSC2)n2nccc2n1 585654991 PZTQTDBGEOQIGX-SECBINFHSA-N 235.312 1.922 0 40 BDAB Clc1nc2ccccc2c2nncn12 20058972 JRGOJLUMYMHPPC-UHFFFAOYSA-N 204.620 1.931 0 40 BDAB O=C(O)c1ccc(CS(=O)(=O)C(F)F)o1 20283882 MHYQIEBLGBYRJF-UHFFFAOYSA-N 240.183 1.115 0 40 BDAB Cc1csc(CNC(=O)C2CCC2)n1 40477838 YMWFZAPJPMKMSQ-UHFFFAOYSA-N 210.302 1.868 0 40 BDAB COc1ccc(CNC(=O)NCC2CC2)cn1 32795380 PPWLLLRBWASTAJ-UHFFFAOYSA-N 235.287 1.299 0 40 BDAB COc1ccc2c(c1)[nH]c1c(=O)[nH]cnc12 489406 DUKSBZASUGRRPY-UHFFFAOYSA-N 215.212 1.413 0 40 BDAB biogenic O=C(CO)N[C@@H]1CCCc2ccccc21 21952941 BBTOVZWCAMQWRJ-LLVKDONJSA-N 205.257 1.173 0 40 BDAB in-vitro COc1ccccc1Nc1ncnc(N)n1 89358 GJTDSVDHJXCPTB-UHFFFAOYSA-N 217.232 1.206 0 40 BDAB CC1(C)N=C(N)N=C(Nc2ccc(F)cc2)N1 203677 CNDSGGROBRBCIB-UHFFFAOYSA-N 235.266 1.248 0 40 BDAB Cn1c(Cl)c[n+](C)c1[C@@H](O)c1ccccc1 231570 HCBFIFGBEOKNNB-NSHDSACASA-N 237.710 1.585 0 40 BDAB CNC[C@H]1CCN(C(=O)Cc2ccc(C)cc2)C1 71143169 OCRJONNCVRHYTF-CQSZACIVSA-N 246.354 1.605 0 40 BDAB CCNC(=O)CNc1ncnc2ccccc12 37488359 YNLSRWIQBKRABZ-UHFFFAOYSA-N 230.271 1.178 0 40 BDAB COCCc1noc(CNc2ccccc2)n1 42436277 AHOWKNATHJFMCU-UHFFFAOYSA-N 233.271 1.871 0 40 BDAB CC(=O)NCCCCCCCNC(C)=O 1587088 ZQMWGNLDKKJHFU-UHFFFAOYSA-N 214.309 1.209 0 40 BDAB O=C1NC(=O)[C@H](CSCc2ccccc2)N1 1675911 LKPYNTOXZAIDCX-VIFPVBQESA-N 236.296 1.128 0 40 BDAB [O-][n+]1c2ccccc2nn1-c1ccccc1 1704509 MPKIDGCPLSDBPF-UHFFFAOYSA-N 211.224 1.659 0 40 BDAB O=C(O)CCCCC(=O)CCCCC(=O)O 2508031 YZHMDWJIJMFCHQ-UHFFFAOYSA-N 230.260 1.846 0 40 BDAB COC(=O)CC(=O)c1cc(OC)cc(OC)c1 2575886 LRVNMCNJWAYLGN-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(OC(F)F)cc1 3223730 UABOSAZLODRFLV-QMMMGPOBSA-N 231.198 1.763 0 40 BDAB Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n1 71280736 SYPYJNAYWUJYMG-NXEZZACHSA-N 248.282 1.685 0 40 BDAB CCCC(=O)Nn1c(C)nnc1SC 6050741 MPHKUYZLYGJBQC-UHFFFAOYSA-N 214.294 1.179 0 40 BDAB CNC(=S)Nc1ccc(F)c(F)c1 7571424 FYXWKTYWHURCBT-UHFFFAOYSA-N 202.229 1.881 0 40 BDAB C[C@@H](C(=O)O)N(C)C(=O)c1ccccc1 34583524 MLLWNNCPLXFMTJ-QMMMGPOBSA-N 207.229 1.232 0 40 BDAB Cc1ccc(OC[C@H](O)CN)c(C(C)(C)C)c1 8028935 VISTYIMPEPOLNW-LLVKDONJSA-N 237.343 1.991 0 40 BDAB CS(=O)(=O)Oc1ccc(Cl)cc1 1672046 LSGFXGPDQYGPDG-UHFFFAOYSA-N 206.650 1.678 0 40 BDAB Cc1cc(F)ccc1-n1cc(CN)nn1 50224123 JDLOKQKVUYPSFN-UHFFFAOYSA-N 206.224 1.174 0 40 BDAB FC(F)CN1CCN(c2ccccn2)CC1 57857120 VKIRYTSFFATQAQ-UHFFFAOYSA-N 227.258 1.469 0 40 BDAB CCCNC(=O)c1cc2ccc(O)cc2oc1=O 1914806 AWNVMBJMWLGPEA-UHFFFAOYSA-N 247.250 1.638 0 40 BDAB CC(=O)NC(=S)Nc1ccccc1S 9064206 KTEWNIXZHZNRBX-UHFFFAOYSA-N 226.326 1.808 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)NCc1cccs1 9914947 PXVDVTXFAHPSRF-MRVPVSSYSA-N 240.328 1.279 0 40 BDAB COCC(=O)NCCc1cccc(F)c1 44871020 UEKAGJFGTOOKLQ-UHFFFAOYSA-N 211.236 1.131 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)NCc1cc[nH]n1 48265205 OQPYBJHHJWPGGS-VIFPVBQESA-N 248.286 1.433 0 40 BDAB CC(C)C(=O)Nc1ccc(C(=O)O)c(O)c1 11638372 PVOURROVAYFALT-UHFFFAOYSA-N 223.228 1.685 0 40 BDAB CN(CCC(N)=O)[C@@H]1CCc2ccccc21 29339361 FDVSKDLPRNNSSR-GFCCVEGCSA-N 218.300 1.481 0 40 BDAB NC(=O)CN(C1CC1)[C@@H]1CCc2ccccc21 60061600 FFYUYIDHEFAOEB-CYBMUJFWSA-N 230.311 1.624 0 40 BDAB CSc1n(C)c(-c2ccccc2F)n[n+]1C 3304314 TZLQBXFZHALZQH-UHFFFAOYSA-N 238.311 1.773 0 40 BDAB N[C@H]1CCN(Cc2ccccc2Cl)C1 22942118 WKYMUDUHJHLUHV-JTQLQIEISA-N 210.708 1.873 0 40 BDAB Cc1noc([C@H](C)N2CCn3ccnc3C2)n1 97201187 FUJOZAIMDCLLAY-QMMMGPOBSA-N 233.275 1.151 0 40 BDAB O=C(O)/C=C\c1nc2ccccc2nc1O 13140644 HMYGHKLPRIZCFM-WAYWQWQTSA-N 216.196 1.433 0 40 BDAB O=C(Nc1nc[nH]n1)c1cnc2ccccc2n1 63244331 UKRKFUKVPQIXTD-UHFFFAOYSA-N 240.226 1.000 0 40 BDAB COCc1nc(C(=O)N[C@@H](C)C2CC2)cs1 49157487 JDCXNWOYSZXPPH-ZETCQYMHSA-N 240.328 1.818 0 40 BDAB C1=CCC(c2nc(-c3cnccn3)no2)C1 84511520 RGLQBXSSCFJKDA-UHFFFAOYSA-N 214.228 1.960 0 40 BDAB Cc1ccc(C(=O)N[C@H]2CCCNC2=O)cc1 49498429 CHBOEBIUMDGNLP-NSHDSACASA-N 232.283 1.003 0 40 BDAB Cc1cc(NC2CCCC2)n2ncnc2n1 6203158 PKLOAYXKCIWKLF-UHFFFAOYSA-N 217.276 1.787 0 40 BDAB COc1ccc(OC[C@H]2CCNC2)cc1 14632424 RYMNYILARRKHOM-JTQLQIEISA-N 207.273 1.684 0 40 BDAB in-vitro c1ccc(-c2nnn(Cc3ccno3)n2)cc1 66863835 ZDUYWOQSGGNXFO-UHFFFAOYSA-N 227.227 1.376 0 40 BDAB CSc1ccc(CN(C)[C@@H](C)C(N)=O)cc1 15302407 WKVOSWHEKDWKJZ-VIFPVBQESA-N 238.356 1.714 0 40 BDAB c1csc([C@@H]2C[C@H]2CN2CCNCC2)c1 68592039 SHGZQVYPGSDCLG-WDEREUQCSA-N 222.357 1.757 0 40 BDAB in-vitro C[C@H](CS(C)(=O)=O)N(C)C/C=C/Cl 70016631 RDFNDIFLHIFLQW-WTSVBCDHSA-N 225.741 1.104 0 40 BDAB Cc1cccc(NC(=O)Cn2ccccc2=O)c1 17477407 BXQUSRYBAXLNAW-UHFFFAOYSA-N 242.278 1.795 0 40 BDAB N[C@@H]1CCN(c2cc(-c3ccccc3)n[nH]2)C1 70460166 LCJGDMTWCJEARU-LLVKDONJSA-N 228.299 1.614 0 40 BDAB COc1ccccc1[C@@H]1CCN(C(=O)C(=O)O)C1 83910213 KMNNIDADLSJEGR-SECBINFHSA-N 249.266 1.096 0 40 BDAB CC[C@H](C)[C@H](C)C(=O)Nc1n[nH]c(OC)n1 97079781 UCPMDNYUOVGZEZ-BQBZGAKWSA-N 226.280 1.434 0 40 BDAB Cc1n[nH]cc1CNCC1(N(C)C)CCCC1 97159431 PHFBMTWPBAQZLM-UHFFFAOYSA-N 236.363 1.682 0 40 BDAB CCCn1cc(N[C@@H](C)CCn2cncn2)cn1 95991574 YVHHQRCNNDWDBA-NSHDSACASA-N 248.334 1.775 0 40 BDAB CCc1n[nH]c(S(=O)(=O)CC2CCCC2)n1 86170559 PPVNIAIONIHVQA-UHFFFAOYSA-N 243.332 1.331 0 40 BDAB Cc1noc(-c2cccc(OCC(=O)O)c2)n1 22119951 KAGBOUPHDKBQCS-UHFFFAOYSA-N 234.211 1.508 0 40 BDAB CC1=N[C@@H](N2CCC(C)CC2)NC(O)=C1 67341168 APQPJHVWFFKWBF-LLVKDONJSA-N 209.293 1.465 0 40 BDAB c1ccc(CN2[C@H]3CC[C@@H]2CNC3)cc1 38846440 KQCFTYDLIJTKLE-BETUJISGSA-N 202.301 1.623 0 40 BDAB Cc1nc2oc(C(N)=O)c(N)c2c2c1CCCC2 31818988 NFFVNWZNYWYUNU-UHFFFAOYSA-N 245.282 1.696 0 40 BDAB CC(C)(C)OC(=O)N1Cc2c[nH]c(=O)nc2C1 72206879 NJPIUNLRMPUXEJ-UHFFFAOYSA-N 237.259 1.021 0 40 BDAB CN(C(=O)[C@H](N)c1ccccc1)C1CCOCC1 36321017 UAGHYIRYZJDVBP-CYBMUJFWSA-N 248.326 1.324 0 40 BDAB COc1ccc(CN(C)C(=O)[C@H](C)N)cc1 37797830 KWWJHZYAALPHJV-VIFPVBQESA-N 222.288 1.001 0 40 BDAB COCCSc1nc(C)sc1C(=O)O 218308415 FSRKSDBESRUQAW-UHFFFAOYSA-N 233.314 1.888 0 40 BDAB CN1CCC[C@H](C(=O)NCCc2ccccc2)C1 78578388 XWGAEGPDSXDLOY-AWEZNQCLSA-N 246.354 1.687 0 40 BDAB CCOc1ccc(/C=C\C(N)=O)cc1OC 33433519 BQOTWSSGYUBOHA-ALCCZGGFSA-N 221.256 1.592 0 40 BDAB CC(C)N(CCO)Cc1nccnc1Cl 79422288 GVWQNDSIFILNSH-UHFFFAOYSA-N 229.711 1.333 0 40 BDAB Cc1cc(C(=O)O)nc([C@H]2CCCN2C)n1 72344434 JDWJMIYXUIJTTL-SECBINFHSA-N 221.260 1.250 0 40 BDAB Cc1cccc(CCN2CCNCC2)c1 41213173 WWANRDDBKXSVFJ-UHFFFAOYSA-N 204.317 1.443 0 40 BDAB CCOC(=O)c1nc(-c2ccc(F)cc2)n[nH]1 85385601 HYUHVWWMBXKVKE-UHFFFAOYSA-N 235.218 1.788 0 40 BDAB C[C@H]1CCC[C@H](N(C)C(=O)CCC(=O)O)C1 42493077 OFEPNAXSSOBLLJ-UWVGGRQHSA-N 227.304 1.888 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)[C@@H]1COCCO1 40088320 HFRXMRXWGKTHMA-MNOVXSKESA-N 229.320 1.343 0 40 BDAB COc1ccc([C@H]2C[C@H](O)CCN2)cc1OC 41278403 VDHXXHSCTRTPAC-GHMZBOCLSA-N 237.299 1.489 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)O)C[C@@H]12 82164446 VWXMXVVMJQHITP-RDDDGLTNSA-N 227.260 1.471 0 40 BDAB O=C([C@@H]1C[C@@H]1c1cccnc1)N1CCCO1 195566761 VGJAUOABXLMSSJ-GHMZBOCLSA-N 218.256 1.349 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1ccc(C)cc1 96519410 RIDBUMIEAFCTCO-CMPLNLGQSA-N 242.340 1.852 0 40 BDAB O=C(/C=C1\CCCN1)OCc1ccccc1 96528435 MJKPOKHOMARAED-FMIVXFBMSA-N 217.268 1.997 0 40 BDAB Cc1ccc(N[C@H]2CO[C@@]3(CCCNC3)C2)nn1 96223705 RQDDJTWDUQIPHR-YPMHNXCESA-N 248.330 1.108 0 40 BDAB CO[C@@H]1c2cccc(O)c2O[C@H]2OCC[C@@H]12 257212405 CDGSTSOFMXHPID-MKPLZMMCSA-N 222.240 1.835 0 40 BDAB COC(=O)c1cc2cc(OC)ccc2nc1O 253536565 VZIFEOGNDKQNKE-UHFFFAOYSA-N 233.223 1.736 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](N)C2)c(C)o1 50228594 XGZGZXZKIVGGDW-VIFPVBQESA-N 208.261 1.070 0 40 BDAB O=C(NCc1ccccn1)n1ccnc1 32628574 DJXSONJYZLMOMR-UHFFFAOYSA-N 202.217 1.036 0 40 BDAB CCn1ncc2c1C[C@@H](C(=O)O)CCC2 575422294 BBILPYJDUZDRAV-QMMMGPOBSA-N 208.261 1.483 0 40 BDAB CON(C)S(=O)(=O)c1ccc(Cl)cc1 1678442 RVRVDFJSEKCDKN-UHFFFAOYSA-N 235.692 1.522 0 40 BDAB COCC(=O)N(C)Cc1sccc1C 47531827 MTQWZRPNNRUXCH-UHFFFAOYSA-N 213.302 1.661 0 40 BDAB Cc1nc(C(=O)NC[C@@H]2CCCOC2)cs1 49342177 UONQPSLFCLHLKX-VIFPVBQESA-N 240.328 1.608 0 40 BDAB Cn1nc(C(=O)NCC2CC2)c2ccccc21 90610321 YOTZBQQVIVDGEG-UHFFFAOYSA-N 229.283 1.713 0 40 BDAB C[C@@H](SC[C@H](O)CO)c1ccc(F)cc1 95407578 PAOIBELQDXFZSA-LDYMZIIASA-N 230.304 1.973 0 40 BDAB O=C1OCCN1CCCn1cc(Cl)cn1 77957806 SOLXMIWUXJEMQC-UHFFFAOYSA-N 229.667 1.379 0 40 BDAB CCOc1ccccc1N[C@@H](C)C(=O)O 8702698 VPOYICSVJGYJCM-QMMMGPOBSA-N 209.245 1.970 0 40 BDAB CC(C)N1CCC(COc2ncccn2)CC1 1888844476 UEIPFVXCLIANAS-UHFFFAOYSA-N 235.331 1.976 0 40 BDAB CCCN(C(=O)c1ccccc1)[C@@H](C)CO 5430778 NQKFNYOYFMSNOC-NSHDSACASA-N 221.300 1.920 0 40 BDAB O=Cc1c(SCC(=O)O)nc2sccn12 5009606 JKXWZMABZFBUJM-UHFFFAOYSA-N 242.281 1.385 0 40 BDAB CCN(N=O)c1nc(Cl)nc(NC(C)C)n1 5851353 WQSMQGITEZLGKF-UHFFFAOYSA-N 244.686 1.853 0 40 BDAB in-vitro O=C1NC(=S)N/C1=C/c1cccc(F)c1 12341589 YMYVIWBTAQANRD-VMPITWQZSA-N 222.244 1.171 0 40 BDAB CCc1ccc([C@@H](C(=O)O)N2CCOCC2)cc1 16872940 SKOLPOJAXYMPEZ-ZDUSSCGKSA-N 249.310 1.707 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](O)[C@@H]2F 169804861 PNYPYVVSZDGBSI-XFWSIPNHSA-N 245.294 1.857 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]2C[C@H]21 250597878 URGIRQGDXRVYST-YIZRAAEISA-N 213.277 1.377 0 40 BDAB C[C@@H](O)CNC(=O)CCC1CCCCC1 35107725 IHIWOODSNIUAHL-SNVBAGLBSA-N 213.321 1.844 0 40 BDAB S=C(NCCNc1ccccn1)NC1CC1 7014701 BHMLZOPPVRHZPT-UHFFFAOYSA-N 236.344 1.120 0 40 BDAB CSCC[C@@H](O)CNC(=O)[C@@H]1CC=CCC1 1775967289 ZDKDVVBEGRNZBZ-GHMZBOCLSA-N 243.372 1.573 0 40 BDAB C[C@H](CCO)NC(=O)OCc1ccccc1 34453431 ZLDCAJWAPVPCFY-SNVBAGLBSA-N 223.272 1.684 0 40 BDAB CN(C)c1cccc(C(=O)NCc2ncc[nH]2)c1 71030739 QCTZWVTVMRTQGX-UHFFFAOYSA-N 244.298 1.406 0 40 BDAB O=C(O)CC[C@@H]1Oc2ccccc2NC1=O 49818088 DZGWJTSLAGOSPJ-VIFPVBQESA-N 221.212 1.251 0 40 BDAB CCn1c(CN2CCOCC2)nc2ccccc21 20051290 RVJBNMNEMYYENN-UHFFFAOYSA-N 245.326 1.888 0 40 BDAB O=C(O)c1cccc(OC[C@@H]2CCCCO2)n1 51041571 UIZMPUQMXOCNIR-VIFPVBQESA-N 237.255 1.728 0 40 BDAB Cc1ccc(Nc2ccnc(NN)n2)cc1 51353985 KEFCLOVAFPEWRE-UHFFFAOYSA-N 215.260 1.814 0 40 BDAB C[C@@H](C(=O)O)N1CCN(CCC(C)(C)C)CC1 51660188 AJYWPCICUHYKGL-NSHDSACASA-N 242.363 1.513 0 40 BDAB CC(C)c1cc(O)nc2n[nH]c(=S)n12 21658321 VKVBJZTZDFRFNR-UHFFFAOYSA-N 210.262 1.616 0 40 BDAB O=C(O)[C@H](CN1CCCC1)c1ccccc1 41232517 GSCSABPMQBHICA-GFCCVEGCSA-N 219.284 1.951 0 40 BDAB in-vitro Nc1nonc1-c1noc(-c2ccccc2F)n1 53756 UACHPVCOIODKBC-UHFFFAOYSA-N 247.189 1.508 0 40 BDAB CCC[C@H](C)C(=O)N[C@H](C)CC(=O)O 37457917 SPNJJVNKEQUYTK-JGVFFNPUSA-N 201.266 1.402 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)CC2CC2)C1 37436055 HMSNLIOLTVIAGJ-VIFPVBQESA-N 211.261 1.110 0 40 BDAB CC(=O)O[C@@H](C(=O)OC(C)(C)C)C(C)C 37630365 MCHRBOFYIGYFPP-SECBINFHSA-N 216.277 1.916 0 40 BDAB in-vitro Cc1csc(NC(=O)C2CCNCC2)n1 19408340 AIXICKICWBJJEB-UHFFFAOYSA-N 225.317 1.390 0 40 BDAB in-vitro C[C@H]1C(=O)O[C@H](C(Cl)(Cl)Cl)N1C 1613412 MXPCYMUHJPBPQQ-WVZVXSGGSA-N 232.494 1.560 0 40 BDAB CC(C)C(=O)Nc1ccc(OCC(=N)N)cc1 79112073 WOIGIDRBEWDYMT-UHFFFAOYSA-N 235.287 1.596 0 40 BDAB in-vitro C[C@H](NC(=O)OCCO)c1ccccc1 2042822 MONBXWVIKHNBPG-VIFPVBQESA-N 209.245 1.466 0 40 BDAB CNC(=S)n1nc(C)c(Cl)c1C 2741834 YWEJUSGHJFDEST-UHFFFAOYSA-N 203.698 1.506 0 40 BDAB O=C(NC1CCCC1)c1ccn(C(F)F)n1 2775112 MAVMWKHEKIIBPF-UHFFFAOYSA-N 229.230 1.951 0 40 BDAB Brc1cccc(O[C@H]2CCNC2)n1 42783020 UMYYYNHAAXQGAO-ZETCQYMHSA-N 243.104 1.585 0 40 BDAB in-vitro COC(=O)C1=NO[C@H]2CCCCCC[C@H]12 4269515 JAZIKWSZZFMXNO-IUCAKERBSA-N 211.261 1.885 0 40 BDAB CCOP(OCC)N1CCOC1=O 4311235 ISRPLBUQNDVMJA-UHFFFAOYSA-N 207.166 1.739 0 40 BDAB CC(C)[C@H](C)NC(=O)N[C@@H](C)c1nncn1C 43066837 GNCLYNVMCQQPRY-IUCAKERBSA-N 239.323 1.220 0 40 BDAB O=Cc1cccn1N1C(=O)c2ccccc2C1=O 1384482 MFIIGBLRSINRIG-UHFFFAOYSA-N 240.218 1.233 0 40 BDAB CCOC(=O)C(=O)Nc1cccc(C)c1C 1624525 LIWCLPVEXCUDCZ-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB CNc1snc(C)c1C(=O)N[C@@H](C)COC 27473910 IUKWEUZSPQAUEW-LURJTMIESA-N 243.332 1.258 0 40 BDAB Cn1cc(C(=O)O)c(=O)c2cccc(Cl)c21 26507965 FLZGJQGPLODDNY-UHFFFAOYSA-N 237.642 1.890 0 40 BDAB Cc1ccc(NC(=O)[C@@H](C)n2cncn2)cc1 27579811 QOOHLMAYWZPMPE-SNVBAGLBSA-N 230.271 1.786 0 40 BDAB O=C1CC[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1 2294976 IJDQMMRUGPTJRM-NWDGAFQWSA-N 249.310 1.673 0 40 BDAB COCOc1ccc2c(c1C=O)OCO2 59230349 NWWOEAKDDFHBGO-UHFFFAOYSA-N 210.185 1.211 0 40 BDAB O=C(NCCc1cccnc1)c1ccccc1O 29651978 ZLSQHUJOYNRABL-UHFFFAOYSA-N 242.278 1.760 0 40 BDAB Nc1ccc(C(=O)NCCN2CCCCC2)cc1 29753659 CXNIVSBILMGSCQ-UHFFFAOYSA-N 247.342 1.485 0 40 BDAB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N(C)C 27974273 JHSJPVYUHAPECJ-QMMMGPOBSA-N 237.255 1.271 0 40 BDAB O=C(Nc1cccc(F)c1)NC1CCNCC1 38076388 UNXUGBUPWVDMBZ-UHFFFAOYSA-N 237.278 1.699 0 40 BDAB CCOc1ccccc1C(=O)n1cccn1 6048602 NJOXFFCKFCQCFA-UHFFFAOYSA-N 216.240 1.970 0 40 BDAB CCC(=O)c1ccc2c(c1)OCC(=O)N2 96190870 SCKXMWYRQYTDAH-UHFFFAOYSA-N 205.213 1.610 0 40 BDAB O=Cc1c(C(=O)O)[nH]c2ccc(F)cc12 4384211 CIIBOABFLAUHGQ-UHFFFAOYSA-N 207.160 1.818 0 40 BDAB CCCNS(=O)(=O)c1ccc(F)c(F)c1 13938522 SZAMPFSSIQTIMN-UHFFFAOYSA-N 235.255 1.653 0 40 BDAB OC[C@H](c1ccc(F)cc1)N1CCCC1 41218394 DQZVRBXXYWMOAO-GFCCVEGCSA-N 209.264 1.955 0 40 BDAB O=S(=O)(CCF)c1ccc(F)cc1 87777437 XAXGMZOUSUJASL-UHFFFAOYSA-N 206.213 1.569 0 40 BDAB CC(C)(C)OC(=O)CC[C@H]1COCCN1 90636299 ZKXCNRADZYJAOG-VIFPVBQESA-N 215.293 1.097 0 40 BDAB in-vitro Cc1ccccc1CN(C)CCC(N)=O 16374693 OHWRNBPCFWYNSI-UHFFFAOYSA-N 206.289 1.302 0 40 BDAB CN(C)c1ccc(Nc2nncc(O)n2)cc1 8738784 YSIMRAVEJZMNRM-UHFFFAOYSA-N 231.259 1.387 0 40 BDAB COCc1cccc(N[C@H](C)Cn2cccn2)n1 95997092 SELZSBBZFUEOSF-LLVKDONJSA-N 246.314 1.925 0 40 BDAB O=c1[nH]c2cccnc2n1-c1ccc(F)cc1 75946759 ARPGQBQRBQLYIF-UHFFFAOYSA-N 229.214 1.853 0 40 BDAB CC(C)OC(=O)c1cccc2c1NC(=O)C2=O 113704499 VAUZTQRTLZLAHN-UHFFFAOYSA-N 233.223 1.387 0 40 BDAB CN(C)c1ccc(-c2cc(N)on2)cc1 74208347 MNQVUIPOPQBDQZ-UHFFFAOYSA-N 203.245 1.990 0 40 BDAB CC(=O)Nc1ccc(S(C)(=O)=O)cc1Cl 72408110 QQCRYDWGTOOBHS-UHFFFAOYSA-N 247.703 1.702 0 40 BDAB CSc1ccc(CN(C)C(=O)[C@H](C)N)cc1 37798967 FLBMCJGITVNEHL-VIFPVBQESA-N 238.356 1.714 0 40 BDAB Cc1ccccc1-n1cc(C(=O)O)nn1 36666764 DAYJQFRBEKQYDR-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CCOC(=O)c1cnc2cc(OC)nn2c1C 38868545 JZWJURWQXLRNCU-UHFFFAOYSA-N 235.243 1.223 0 40 BDAB COC(=O)[C@@H]1NC(=O)[C@]2(C)CC[C@@H]1C2(C)C 216528007 MSBDSSNIFTVKTO-SXMVTHIZSA-N 225.288 1.100 0 40 BDAB O=C(O)C1CN(C(=O)c2c[nH]c3ccccc23)C1 75172942 KXENIKRXJHZJTC-UHFFFAOYSA-N 244.250 1.325 0 40 BDAB O=C1C[C@H]2C[C@@H]1CN2C(=O)OCc1ccccc1 34624875 GKBNRJQNBQXKON-VXGBXAGGSA-N 245.278 1.987 0 40 BDAB CO[C@H]1CN(Cc2cncnc2)CC[C@@H]1C 188297655 JDULLGWROWRSSQ-JQWIXIFHSA-N 221.304 1.333 0 40 BDAB CNC(=O)c1cccc(CNC(=O)C=C(C)C)c1 25935863 FPDBWVTUCCGVIA-UHFFFAOYSA-N 246.310 1.629 0 40 BDAB O=C(O)Cc1cn2c(Cl)cccc2n1 40447992 FGPSEUSMALHZIU-UHFFFAOYSA-N 210.620 1.615 0 40 BDAB Nc1cccnc1N1CCCC[C@@H]1CO 48857562 JBHCUPGXQVCVBP-SECBINFHSA-N 207.277 1.015 0 40 BDAB O=C(Nc1cnc2ccnn2c1)C1CCOCC1 225574209 CSEOVLDTXXXPGT-UHFFFAOYSA-N 246.270 1.094 0 40 BDAB CN(C)C(=O)c1cc2c(cc1Cl)OCCO2 41126396 KGOVOFSFQGRYNN-UHFFFAOYSA-N 241.674 1.813 0 40 BDAB O=C(N1CC(O)C1)C1(c2ccc(F)cc2)CCC1 89783055 PMRGOTOKMLMGJN-UHFFFAOYSA-N 249.285 1.451 0 40 BDAB COC(=O)Cc1cncc(Br)c1 85217581 GHJJIFVFBRAMEB-UHFFFAOYSA-N 230.061 1.560 0 40 BDAB CC[C@H]([C@H](N)c1ccc(N)cc1)S(C)(=O)=O 96524872 NIIKBCYRVRSINP-GHMZBOCLSA-N 242.344 1.092 0 40 BDAB Cc1cc(C)c(NC(=O)c2cn[nH]n2)c(C)c1 93668432 BFQVBKBLSUAGHQ-UHFFFAOYSA-N 230.271 1.982 0 40 BDAB O[C@@H]1CSc2nc(-c3ccccc3)nn21 95469516 LIZOQRPERAVSJQ-MRVPVSSYSA-N 219.269 1.542 0 40 BDAB C/C=C(/C)C(=O)OC[C@H]1COC(C)(C)O1 96485550 XIOLAVXVRBBROO-RDOCRHDPSA-N 214.261 1.647 0 40 BDAB Cc1nc(C)c(C(=O)N2[C@@H](C)COC[C@@H]2C)o1 98016158 PZDHSRXLQWCHQD-YUMQZZPRSA-N 238.287 1.541 0 40 BDAB CN1CC2(C1)OCC[C@H]2COCc1cccnc1 248023413 KEGXYJVWVFRZFZ-ZDUSSCGKSA-N 248.326 1.319 0 40 BDAB c1cnc(N2CCO[C@@H]3CCCC[C@H]32)cn1 252587523 YXOIXPCBUMIZKC-GHMZBOCLSA-N 219.288 1.624 0 40 BDAB C[C@@H](C(=O)O)N1CCC(C(C)(F)F)CC1 253472975 QUUIAMOECXMAPG-ZETCQYMHSA-N 221.247 1.827 0 40 BDAB Cn1cc(NCc2cnn(CC(F)F)c2)cn1 256051135 HWDXUOPKYWHUSZ-UHFFFAOYSA-N 241.245 1.494 0 40 BDAB O=C(O)c1ccc(-n2cncn2)c(F)c1 20080181 FYAPQLBJDAVMRQ-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB in-vitro CCOc1ccc([C@H]2CNC[C@@H]2CO)cc1 396932583 YTYRNRUFRJALTM-DGCLKSJQSA-N 221.300 1.381 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@](O)(CCO)C1 584884001 URYLMUCRANEXSX-LBPRGKRZSA-N 245.319 1.131 0 40 BDAB O=C1C=C[C@H]2C=C(Br)C=C[C@H]2N1 584578723 DPPCZHJRHBMMSQ-POYBYMJQSA-N 226.073 1.506 0 40 BDAB CC(C)c1csc(NC(=O)C2(N)CC2)n1 83835528 IGMDSVRXQJARIB-UHFFFAOYSA-N 225.317 1.696 0 40 BDAB COCc1noc(-c2sc(C)nc2C)n1 84062515 CFLGUGIUBXACDX-UHFFFAOYSA-N 225.273 1.956 0 40 BDAB COCC(=O)NCCc1ccc(Cl)cc1 41296443 ZVPSVDHCDONCOC-UHFFFAOYSA-N 227.691 1.645 0 40 BDAB CN1CCC[C@H](C(=O)NC2CCCCC2)C1 67285206 RBKLATRCGUJVST-NSHDSACASA-N 224.348 1.777 0 40 BDAB c1ccc(OCCN2CC(n3cccn3)C2)cc1 69842880 ZFXBTOMGCAZCGN-UHFFFAOYSA-N 243.310 1.819 0 40 BDAB CCNC(=O)Nc1ccc(C2=NCCO2)cc1 16681702 BZHIMAJSYHIKRH-UHFFFAOYSA-N 233.271 1.605 0 40 BDAB NCc1nccc(OC(F)F)c1Cl 1504244723 BZPFDUBTVLLNBR-UHFFFAOYSA-N 208.595 1.795 0 40 BDAB COC(=O)[C@@H](C)N[C@@H]1CSC1(C)C 308326880 GAKCDSXHXQEFCD-RNFRBKRXSA-N 203.307 1.032 0 40 BDAB O=C(O)[C@]1(CCO)CCN(Cc2ccccc2)C1 4203335 VLBLJQBGEIDVEL-AWEZNQCLSA-N 249.310 1.346 0 40 BDAB Cc1cncc(N2CCC(N(C)C)CC2)n1 230459052 RGVWBBIFDGNWHU-UHFFFAOYSA-N 220.320 1.315 0 40 BDAB O=C(Nc1cnccn1)c1ccc(F)cc1 6926299 QUQDSJDZTPOINR-UHFFFAOYSA-N 217.203 1.868 0 40 BDAB O=C(c1ccc(F)cc1)N1CCn2nccc2C1 238827524 FCKHFRDAMCXMSA-UHFFFAOYSA-N 245.257 1.678 0 40 BDAB CCOC(=O)C[C@H](C)N1[C@H]2CC[C@H]1CC(O)C2 238833226 AESFAZXEICLRIQ-DCAQKATOSA-N 241.331 1.316 0 40 BDAB in-vitro c1ccc2oc(N3CC(n4nccn4)C3)nc2c1 1888897868 SURPEVDQYDVWIG-UHFFFAOYSA-N 241.254 1.481 0 40 BDAB COc1cccc(OC)c1C(=O)NC(C)C 5381183 XUSMMNPLHAUXPE-UHFFFAOYSA-N 223.272 1.842 0 40 BDAB CCN(CC)c1ccc(NC(=S)NN)cc1 5499471 ZSKYZZITPHXHEB-UHFFFAOYSA-N 238.360 1.693 0 40 BDAB O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1c1ccccc1 17752443 PUHQMJSQZPUXJP-BKUVIOGVSA-N 241.246 1.129 0 40 BDAB COCc1ccc(C(=O)NCc2nccn2C)o1 19291525 LEAWGZUGACEZEW-UHFFFAOYSA-N 249.270 1.090 0 40 BDAB CC(C)(C)OC(=O)NCC(=O)N1CCCC1 8700979 DZAHFKXYHADASJ-UHFFFAOYSA-N 228.292 1.134 0 40 BDAB in-vitro Cc1c(N)cccc1C(=O)N1C[C@H](C)O[C@@H](C)C1 21966042 NLGGVVIYNSQYFM-UWVGGRQHSA-N 248.326 1.827 0 40 BDAB NC[C@@H](CO)Cc1ccccc1OC(F)(F)F 19396172 ZVSRKMYNSBZEDC-QMMMGPOBSA-N 249.232 1.695 0 40 BDAB in-vitro COc1cccc(CC(=O)NC[C@H]2CCCO2)c1 33019464 JHJHMILLCSDWMX-CYBMUJFWSA-N 249.310 1.533 0 40 BDAB CN(c1ncnc2ccccc12)[C@@H]1CC[C@@H]1O 585297389 CHORBIWFTPOSNE-NEPJUHHUSA-N 229.283 1.589 0 40 BDAB Cc1noc(CN(C)Cc2ccco2)n1 42334251 BWDQTUJVGCRNMH-UHFFFAOYSA-N 207.233 1.603 0 40 BDAB C[C@H](O)C[C@H](Sc1ccccn1)C(=O)O 40498055 IFGCWRPBGGNIDR-YUMQZZPRSA-N 227.285 1.398 0 40 BDAB CC[C@@H](Nc1ncnc2ccccc12)C(=O)O 64838 WVKHAFMZAMKNJB-SECBINFHSA-N 231.255 1.905 0 40 BDAB biogenic CC1CCN(CC(=O)N2CCC[C@H](C)C2)CC1 40473245 SETOSGRMQUJRPN-ZDUSSCGKSA-N 238.375 1.977 0 40 BDAB Cc1ccc2c(c1)[C@@H](N)C(=O)N2C(C)C 31776005 MJSWZUVASSPYKZ-LLVKDONJSA-N 204.273 1.750 0 40 BDAB Cc1nc2ccccc2n1[C@@H]1CCNC1 51783664 MQKMMOMIRYDQJX-SNVBAGLBSA-N 201.273 1.879 0 40 BDAB CC(C)CC(=O)NCc1ccnc(N(C)C)c1 32830798 JTYKXNLJQISRSR-UHFFFAOYSA-N 235.331 1.810 0 40 BDAB O=C1CN(C(=O)[C@H]2CCCO2)c2ccccc2N1 21803857 DZYOAZCWKZQKQY-LLVKDONJSA-N 246.266 1.151 0 40 BDAB C[C@H]1OC[C@@H](Cc2ccc(Cl)cc2)NC1=O 1857795271 ZGOVTGCSMYXJFQ-LDYMZIIASA-N 239.702 1.786 0 40 BDAB Cc1cccc2nc(CN3CCO[C@@H](C)C3)cn12 47406719 PAXRXJVASRGPOP-LBPRGKRZSA-N 245.326 1.863 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)O 3070340 JDZJPBGMOPJBQP-FCZSHJHJSA-N 219.240 1.289 0 40 BDAB in-vitro Cc1cccc(O[C@H](C)C(=O)N(C)C)c1 47651156 RWIWUEVHPPLLRT-SNVBAGLBSA-N 207.273 1.851 0 40 BDAB COc1cccc(NC(=O)NCC(C)(C)O)c1 78471095 BDSHDIZVTUZAKE-UHFFFAOYSA-N 238.287 1.588 0 40 BDAB O=C(O)Cn1cc(Cl)c(C(F)(F)F)n1 2537059 PXOIONIUIBRNGH-UHFFFAOYSA-N 228.557 1.640 0 40 BDAB O=C(O)CCc1nncn1-c1ccccc1 54526976 CPWNJIVOJXZWKU-UHFFFAOYSA-N 217.228 1.285 0 40 BDAB in-vitro CCOC[C@@H](C)O[C@@H](C)COC[C@@H](C)O 4404568 HALDMQJANJMWSY-MXWKQRLJSA-N 220.309 1.214 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)C1CCCCC1 6691813 IDYJOOQODLWMGM-NEPJUHHUSA-N 225.332 1.986 0 40 BDAB COc1cc(C=O)ccc1N1CCCC1=O 8470680 ODCMVNPLTJSKKO-UHFFFAOYSA-N 219.240 1.635 0 40 BDAB O=C([C@H]1CC=CCC1)N1[C@H]2CC[C@H]1CC(O)C2 226952807 ORKFIZMELTYABS-SRVKXCTJSA-N 235.327 1.857 0 40 BDAB O=C(O)c1ccc(CNC(=O)[C@H]2CCCO2)cc1 1459351 LEZUBRNOWKMKJV-LLVKDONJSA-N 249.266 1.180 0 40 BDAB Cc1ccsc1CNC(=O)[C@H]1CCCO1 25677251 VSGDOQJSPFKMLV-SECBINFHSA-N 225.313 1.852 0 40 BDAB Cc1ccc(Cc2nnc(N)o2)c(C)c1 26423872 WPCJKMAJFLLZOU-UHFFFAOYSA-N 203.245 1.859 0 40 BDAB in-vitro C[C@H](NCCc1nnn[nH]1)c1cccc(F)c1 95248279 BVZHMEITJNVTIL-QMMMGPOBSA-N 235.266 1.232 0 40 BDAB O=C(Nc1ccccn1)N[C@H]1CCCC[C@@H]1O 58263934 PJMQZPUDDVJUFR-UWVGGRQHSA-N 235.287 1.507 0 40 BDAB Cc1ccnc(N2CC(=O)N[C@H]3CCCC[C@@H]32)n1 95412252 PQTLQUKZNBAUIO-QWRGUYRKSA-N 246.314 1.032 0 40 BDAB C[C@H]1CCC[C@@H](NC(=O)Cn2ccccc2=O)C1 45205351 HXKCEYCCDXNCJA-NWDGAFQWSA-N 248.326 1.543 0 40 BDAB COC(=O)[C@]12C[C@@H]1C(=O)c1ccc(OC)cc1O2 103702531 HAFRCXKTFRPVGY-RNCFNFMXSA-N 248.234 1.202 0 40 BDAB c1cc(-c2noc(-c3ccn[nH]3)n2)ccn1 45894594 BZZRYGDYDFKQFK-UHFFFAOYSA-N 213.200 1.522 0 40 BDAB CCOC(=O)c1nn(CC(F)F)cc1Cl 408717292 YAMBNVJBDKJSLC-UHFFFAOYSA-N 238.621 1.978 0 40 BDAB Cc1cnn(S(=O)(=O)c2cccs2)c1 2766646 RRZMXBZLHLUURI-UHFFFAOYSA-N 228.298 1.490 0 40 BDAB O=C(NC1CCCCCCC1)[C@H]1C[C@H]1C(=O)O 4108481 UZOXCZPEXYPXNF-WDEREUQCSA-N 239.315 1.936 0 40 BDAB CC(=O)Nc1cc2nc(O)[nH]c2cc1N(C)C 408527628 DSNNXVDGCXTQAB-UHFFFAOYSA-N 234.259 1.293 0 40 BDAB Cc1nc(CN[C@H](C)[C@@H]2CCCO2)no1 97111549 UYOUEGYQKPVCAR-APPZFPTMSA-N 211.265 1.035 0 40 BDAB COc1ccccc1-c1c(CN(C)C)n[nH]c1N 26511486 MYLWXOVMWJZTNN-UHFFFAOYSA-N 246.314 1.729 0 40 BDAB Cc1nc(-c2ccncc2)[nH]c(=O)c1C 15020429 PPZAKRZBCPGCMZ-UHFFFAOYSA-N 201.229 1.449 0 40 BDAB in-vitro CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 19701934 JGGQJPRYDTUQHH-UHFFFAOYSA-N 218.256 1.928 0 40 BDAB biogenic CC(=O)NC(=S)Nc1cccc(O)c1 6905313 QZLURXRDKFBAQE-UHFFFAOYSA-N 210.258 1.225 0 40 BDAB CC(C)c1ccc(S(=O)(=O)CC(=O)O)cc1 20223251 IZJVCGOMRGTUOX-UHFFFAOYSA-N 242.296 1.668 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccccc1F 7358609 ULPQJXHCBFMXMK-MRVPVSSYSA-N 210.252 1.131 0 40 BDAB C[C@H]1[C@H](C(=O)O)CCN1c1ccccc1 96300638 NHNOUTFQKIQWLT-GXSJLCMTSA-N 205.257 1.986 0 40 BDAB in-vitro CCC[C@@H]1C[C@H](CSc2ncn[nH]2)OC1=O 8686364 WGWQCMXIDJEPSO-HTQZYQBOSA-N 241.316 1.629 0 40 BDAB CCN(CC)S(=O)(=O)N[C@@H](C)C(C)C 73435801 PEXBUEXZAHPQAQ-VIFPVBQESA-N 222.354 1.207 0 40 BDAB COc1cccc(NC(=O)NCc2c[nH]cn2)c1 76041918 LEANETHCWZKBQA-UHFFFAOYSA-N 246.270 1.740 0 40 BDAB Cc1ccc2c(c1)OC[C@@]21COCCN1 306145324 BMACEIKMICHOHG-LBPRGKRZSA-N 205.257 1.203 0 40 BDAB Cc1cccc(NC(=O)/C=C\C(=O)O)c1C 31776156 VELSACLSCVPKNK-SREVYHEPSA-N 219.240 1.883 0 40 BDAB COC(=O)c1nc(N)sc1-c1ccccn1 72323975 JLXZZWAFJIVQEU-UHFFFAOYSA-N 235.268 1.574 0 40 BDAB CSc1nccnc1CN(CCN)C(C)C 79422250 AZZAMZCUPYNGNP-UHFFFAOYSA-N 240.376 1.368 0 40 BDAB COc1ccc(C2(O)CCNCC2)cc1OC 34439351 CXTWZJFBCDSHDQ-UHFFFAOYSA-N 237.299 1.275 0 40 BDAB OCc1ccc(I)nc1 71256190 TUVYPWRKJVFZRO-UHFFFAOYSA-N 235.024 1.179 0 40 BDAB COc1ccc(COC/C=C\CO)cc1 32143916 LPNVRINTDMVADF-IHWYPQMZSA-N 208.257 1.760 0 40 BDAB C[C@@H]1COc2ccccc2N1CCn1cncn1 72825866 MERYFNQGPBBXEC-LLVKDONJSA-N 244.298 1.566 0 40 BDAB C[C@@H]1[C@H](C(=O)O)CC(=O)N1c1ccccc1 84399823 YHQRDMJIMOWCMU-PSASIEDQSA-N 219.240 1.513 0 40 BDAB c1coc(-c2nc(CC3CCNCC3)no2)c1 83332675 DKXZMTLHOPREJP-UHFFFAOYSA-N 233.271 1.872 0 40 BDAB CCCC[C@H](Nc1nc(C)ns1)C(=O)O 83647416 OVXBJDMWOCUUCF-ZETCQYMHSA-N 229.305 1.902 0 40 BDAB CC(C)Oc1nn(C)c2ccc(N)cc12 225770203 OPZHWFCKKHKEBD-UHFFFAOYSA-N 205.261 1.943 0 40 BDAB OCCc1nc(C(F)(F)F)n2c1CCCC2 225746593 KWCRJMRLUROLAS-UHFFFAOYSA-N 234.221 1.773 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(CCO)C1 95743395 ALNOXPVVVXJNHA-UHFFFAOYSA-N 219.256 1.328 0 40 BDAB CSC[C@@H](C)C(=O)N(C)[C@@H]1CCCN(C)C1 96423476 JGSWJUSVWMZFJJ-GHMZBOCLSA-N 244.404 1.538 0 40 BDAB C[C@@H]1C[C@@H](C(=O)N2CCOCC2(C)C)CCO1 95988802 KQRSOXCLCMJRKB-MNOVXSKESA-N 241.331 1.439 0 40 BDAB CCCCOC(=O)[C@H](O)CC(=O)CCC 98213321 JHVMERIZSLDDRR-SNVBAGLBSA-N 216.277 1.450 0 40 BDAB CC[C@H](C)[C@@H]1NC(=O)N(CC(C)C)C1=O 96363683 VAEXRDCKBGYSJT-IUCAKERBSA-N 212.293 1.609 0 40 BDAB CN(C)CC(=O)Nc1cccc(-c2ncc[nH]2)c1 97104321 LNAMYPWHSHLYTE-UHFFFAOYSA-N 244.298 1.577 0 40 BDAB CCC[C@@H](N)CN(C)Cc1cn(CC)nc1C 96523990 XKFPMNWWVDHTMC-CYBMUJFWSA-N 238.379 1.771 0 40 BDAB COCC(C)(C)C(=O)Nc1ncccc1O 97371229 RWFLHTNJVOMQDU-UHFFFAOYSA-N 224.260 1.398 0 40 BDAB COCCCNc1nn(C(C)C)cc1N 95836737 IRXAQTMCGRCSGV-UHFFFAOYSA-N 212.297 1.495 0 40 BDAB Nc1cncc([S@@](=O)C(F)(F)F)c1 252496290 PFYPMSSETLFNLQ-CYBMUJFWSA-N 210.180 1.291 0 40 BDAB CC(C)NC(=O)c1nn(C2CCCC2)cc1N 685936523 CUJVLZLWAZMYPA-UHFFFAOYSA-N 236.319 1.719 0 40 BDAB Cc1csc([C@H](C)NC(=O)NCCCO)n1 69829527 KLACFTRJFFIVEA-QMMMGPOBSA-N 243.332 1.194 0 40 BDAB NC[C@@H]1CCc2ccccc2N1Cc1cc[nH]n1 886841728 UBEQOSXCCJAXRK-ZDUSSCGKSA-N 242.326 1.690 0 40 BDAB CCOC(=O)c1ccc(N[C@@H](C)CCO)nc1 72293784 OHRRFVAFGQHVPI-VIFPVBQESA-N 238.287 1.441 0 40 BDAB CC[C@@H](N)C(=O)N(Cc1ccccc1)C1CC1 36871808 LUQMHLXUBRTTJU-CYBMUJFWSA-N 232.327 1.915 0 40 BDAB in-vitro CCNC(=O)N1CCC[C@H]1c1ccccn1 48922593 BKVZTCCIZYKQMC-NSHDSACASA-N 219.288 1.948 0 40 BDAB C[C@H](NS(C)(=O)=O)c1cccc(Cl)c1 48903109 BHCBVLXMNDLWJT-ZETCQYMHSA-N 233.720 1.950 0 40 BDAB N=C(N)c1cnn(Cc2ccccc2)c1 75847677 FLMSSHRZECTCSB-UHFFFAOYSA-N 200.245 1.215 0 40 BDAB O=C(NCc1cc(C2CC2)ncn1)c1ccco1 585361003 WNSMWVAZQPOWGP-UHFFFAOYSA-N 243.266 1.877 0 40 BDAB CC(=O)c1ccc(N2CCC(CCN)CC2)nc1 517747994 NLIATWOKGRAHDY-UHFFFAOYSA-N 247.342 1.849 0 40 BDAB CCCN(CCC)[C@H](C)C(=O)NC(=O)NCC 96969503 PIYVHYISTBJDDI-SNVBAGLBSA-N 243.351 1.343 0 40 BDAB CCn1cc(C(=N)O)c(C(F)(F)F)n1 331222717 CUGFBPNAJHGZLQ-UHFFFAOYSA-N 207.155 1.805 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)CC1=O 212806479 AFIJIYFXDXHROA-SSDOTTSWSA-N 243.259 1.245 0 40 BDAB O=C1CCCc2nc(N3CCCCC3)ncc21 13534503 VXZJVOALDSSULW-UHFFFAOYSA-N 231.299 1.986 0 40 BDAB Cc1cc2nc3sc(=N)n(N)c3nc2cc1C 5926903 XLLWQTHBXUTWHA-UHFFFAOYSA-N 245.311 1.456 0 40 BDAB Nc1cccc(S(=O)(=O)Nc2ccccn2)c1 11851276 XQQYDDKJIXJGRU-UHFFFAOYSA-N 249.295 1.465 0 40 BDAB CC(C)[C@@H]1OCC2(CO)CO[C@H](C(C)C)N12 12382066 GTGZDIASNVRNIV-FOSCPWQOSA-N 229.320 1.044 0 40 BDAB NC(=O)CN1CCC(c2ccccc2)CC1 12865338 OWPYERIQHUMUOX-UHFFFAOYSA-N 218.300 1.351 0 40 BDAB Cc1ccc2c(c1C)OCC(=O)N2CC(=O)O 13609351 MFXXOPQBJQMQKT-UHFFFAOYSA-N 235.239 1.113 0 40 BDAB Cc1nnsc1C(=O)N[C@@H](C)c1cccnc1 19563582 IYEIJJGGSBLUHI-ZETCQYMHSA-N 248.311 1.733 0 40 BDAB CC[C@@H](NN)c1ccc(OC)cc1OC 161781923 AFLGOTICBIRRBN-SNVBAGLBSA-N 210.277 1.618 0 40 BDAB Cn1cncc1-c1cnc(C[C@@H]2CCNC2)cn1 205707324 BYLVPJCGQVZNRM-JTQLQIEISA-N 243.314 1.029 0 40 BDAB CC(C)=CCN(C)CC(=O)N1CCCC1 53150230 UTUUVOAPAHZBGH-UHFFFAOYSA-N 210.321 1.507 0 40 BDAB CC(C)(C)c1cc2c(c(Cl)n1)C(=O)NC2=O 162987 PAHXJPWNCYMWLH-UHFFFAOYSA-N 238.674 1.916 0 40 BDAB Cc1nc(CN2CCCNCC2)cs1 20253471 ZXMRSRLKEACDHW-UHFFFAOYSA-N 211.334 1.247 0 40 BDAB in-vitro c1cnc(NC[C@H]2COc3ccccc3O2)nc1 6049368 AUIGOJUIPXDUJU-JTQLQIEISA-N 243.266 1.729 0 40 BDAB Cc1c(F)cccc1NC(=O)[C@H]1CCC(=O)N1 73392097 LHHXVUUFEDRVKI-SNVBAGLBSA-N 236.246 1.351 0 40 BDAB Clc1ccc(-n2ccnc2)c(-n2cnnn2)c1 15081984 BYFPIIYSSAKBBL-UHFFFAOYSA-N 246.661 1.501 0 40 BDAB COCCCn1c(O)nc2ccccc2c1=N 584905843 KXCKOFHTPCDXEZ-UHFFFAOYSA-N 233.271 1.258 0 40 BDAB COC(=O)[C@@H]1CCCN1c1cccc(CN)c1 26896336 HNSKNJDGELIFSD-LBPRGKRZSA-N 234.299 1.287 0 40 BDAB CCN1CN(CCc2ccccc2)CNC1=S 20188336 VQYGELHMXOZDMK-UHFFFAOYSA-N 249.383 1.656 0 40 BDAB CCOc1ccc2c(c1)C=C(C(=O)O)CO2 20284858 GWKGNUKTYMOOGB-UHFFFAOYSA-N 220.224 1.946 0 40 BDAB in-vitro CNc1ncccc1C(=O)NCCc1ccco1 50777346 CUTHMKLTPWOVII-UHFFFAOYSA-N 245.282 1.689 0 40 BDAB Cc1ccc2oc(N3CCNCC3)nc2c1 31978329 LMWRWGVXGSCKRR-UHFFFAOYSA-N 217.272 1.546 0 40 BDAB in-vitro O=C(/C=C/c1cscn1)O[C@H]1CCOC1=O 51510798 JBRSXLXMYXATPO-CMLYIYFCSA-N 239.252 1.015 0 40 BDAB CCN(CC)C(=O)[C@@H]1Cc2ccccc2O1 32768052 LQYFGUHNYQQIIH-LBPRGKRZSA-N 219.284 1.859 0 40 BDAB CC(C)(C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 499500 HOQRDQRNVPZZOZ-LLVKDONJSA-N 249.310 1.845 0 40 BDAB C[C@H]1CN(c2ccccc2N)C[C@@H](C)O1 21952097 IDHWZCIKOONKTO-AOOOYVTPSA-N 206.289 1.882 0 40 BDAB in-vitro Cc1oncc1C(=O)Nc1cccc(N)c1 22147905 LWONYVOIRGWPBF-UHFFFAOYSA-N 217.228 1.818 0 40 BDAB in-vitro COC(=O)c1cc(-c2cccc(C(=O)O)c2)on1 1857794100 MQDYWZOZVSJXPD-UHFFFAOYSA-N 247.206 1.826 0 40 BDAB COCCCN1Cc2cccc(N)c2C1 37479030 HRNIBWDVMUVKOF-UHFFFAOYSA-N 206.289 1.621 0 40 BDAB in-vitro CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1 2963367 CXCPJLSNYLJTEO-RNCFNFMXSA-N 248.282 1.938 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=N)N)C1 42463282 VMBVTZTVUJHADD-MRVPVSSYSA-N 227.308 1.569 0 40 BDAB in-vitro O=C(O)c1csc(CC(F)(F)F)n1 42413101 DICGJUGOJVDBRD-UHFFFAOYSA-N 211.164 1.946 0 40 BDAB CCCN1CCN(Cc2cc(C)on2)CC1 61782067 YGOXHQPKHBFOGL-UHFFFAOYSA-N 223.320 1.511 0 40 BDAB Cc1ncc2c(n1)-c1ccccc1O[C@H]2O 1565986 FTKVCKDRRWZYFF-GFCCVEGCSA-N 214.224 1.835 0 40 BDAB Nc1ccc2[nH]cc(CCC(=O)O)c2c1 1690630 RVKGNYSFSWGPIJ-UHFFFAOYSA-N 204.229 1.767 0 40 BDAB in-vitro CCOC(=O)[C@@H]1CSC[C@H]1C(=O)OCC 1711190 SCWSISMRMLBIJF-HTQZYQBOSA-N 232.301 1.092 0 40 BDAB CC(C)[C@]1(C)C(=O)N(C)C(=O)N1Br 1725638 ZFAQMAWVQRWOMF-MRVPVSSYSA-N 249.108 1.605 0 40 BDAB O=C(Nc1cccc(NC(=O)C2CC2)n1)C1CC1 1002830 ZCASESWHDUPOFL-UHFFFAOYSA-N 245.282 1.779 0 40 BDAB c1ccc(Cc2nc3cccnc3[nH]2)nc1 3850491 JQJMOHXXDALUFW-UHFFFAOYSA-N 210.240 1.944 0 40 BDAB CCN(CC)C(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4760320 ZJMFPXBXQHMRLY-YTWAJWBKSA-N 237.299 1.378 0 40 BDAB CONC(=O)Cc1c(C)[nH]c2ccccc12 24863957 ZTPXQGOIFPCTDT-UHFFFAOYSA-N 218.256 1.696 0 40 BDAB CCOC(=O)C[C@@](C)(N)c1ccccc1 72210265 CNNLAZCZKGITBA-GFCCVEGCSA-N 207.273 1.814 0 40 BDAB in-vitro CCCCn1nc(C(=O)O)c2ccccc2c1=O 3280977 OWSDLAPHEMKEAS-UHFFFAOYSA-N 246.266 1.895 0 40 BDAB CC(=C/c1ccccc1)/C=C1/NC(=S)NC1=O 100368417 OPQKJTOYYQZONP-BYSFRFKNSA-N 244.319 1.978 0 40 BDAB Cc1nnnn1Cc1csc(C(C)C)n1 95412852 OEFWYERNUCWZBE-UHFFFAOYSA-N 223.305 1.610 0 40 BDAB CC(C)Cc1noc(CN2CCOC[C@H]2C)n1 44914244 ZGXWDECGIBJAPL-SNVBAGLBSA-N 239.319 1.489 0 40 BDAB OC1CCC(NCc2cccc3c2OCO3)CC1 36167799 OKHRMNMMGNXNTR-UHFFFAOYSA-N 249.310 1.808 0 40 BDAB COC(=O)[C@@]12C[C@@H]3CC[C@@]1(C)[C@@]3(C)CN2 100920921 NGOQSYCFYKWLPP-VGDYDELISA-N 209.289 1.328 0 40 BDAB CC(C)NC(=O)Nc1ccc(-n2cncn2)nc1 48132891 TYEGBGPAGUPBBF-UHFFFAOYSA-N 246.274 1.192 0 40 BDAB Cc1ccsc1C(=O)N1CCOCC1 36396239 SCSARJYLGNPWCV-UHFFFAOYSA-N 211.286 1.529 0 40 BDAB NC12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 100306057 MEBRHDOGOQBNLX-JYBOHDQNSA-N 218.304 1.285 0 40 BDAB Cc1c(Cl)cccc1NC(=O)CCN 11755242 RLFLKIGVLRYSJK-UHFFFAOYSA-N 212.680 1.936 0 40 BDAB in-vitro CSc1nnc(NC[C@H]2CCCO2)s1 48353952 GQWFMKFVERRNEV-ZCFIWIBFSA-N 231.346 1.851 0 40 BDAB Cc1cc(C)cc(N2C[C@@H](C(N)=O)CC2=O)c1 9197807 LZPIJYPRPNZRRE-JTQLQIEISA-N 232.283 1.142 0 40 BDAB Nc1ccc(C(=O)NC(=O)c2ccccc2)cc1 71621634 UHFCINGZGZQJIR-UHFFFAOYSA-N 240.262 1.839 0 40 BDAB Cc1c(C)n(CC(C)C)c2ncnc(NN)c12 6720010 SDIFHKXRTXSBTH-UHFFFAOYSA-N 233.319 1.990 0 40 BDAB CCOCC(=O)Nc1ccc(OC)cc1OC 6844467 CTVIDZKIWBLXQP-UHFFFAOYSA-N 239.271 1.679 0 40 BDAB CS(=O)(=O)c1cccc(Cl)c1C(=O)O 90225802 MPTKGIVXPPZDLY-UHFFFAOYSA-N 234.660 1.442 0 40 BDAB in-vitro Cn1cnnc1SCc1ccc(C(=O)O)o1 9596200 UINASWJTVOUWEW-UHFFFAOYSA-N 239.256 1.399 0 40 BDAB CC[C@@H](C)C(=O)NCCc1cn2c(n1)CCCC2 69454189 DZPILTKOGBYNIF-LLVKDONJSA-N 249.358 1.924 0 40 BDAB COC(=O)CCCN1CCSC[C@H]1C 69761158 HVYNYUCMLLFPIC-SECBINFHSA-N 217.334 1.377 0 40 BDAB NC[C@@]1(CO)C[C@@H]1c1ccc(Cl)cc1 62713475 NJYRNIMNZFYCPB-GHMZBOCLSA-N 211.692 1.765 0 40 BDAB CCS(=O)(=O)c1cccc(CC(=O)O)c1 95829215 QCNMOVHJPAKHRU-UHFFFAOYSA-N 228.269 1.107 0 40 BDAB in-vitro CC(C)(C)C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 74998206 SLDUJPLCPHWYSE-UHFFFAOYSA-N 247.298 1.519 0 40 BDAB CC(C)N(C)CCNC(=O)/C=C/c1ccccn1 89869464 XKIMKCWJZZXZCP-BQYQJAHWSA-N 247.342 1.551 0 40 BDAB Cc1cc(NCc2cnn(C)c2C)nn1C 20350929 HOBKVQPTMDXVAQ-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB Cc1ccnn1CC(=O)N1C[C@@H](C)C[C@H](C)C1 28575845 YWWJMVUNPUVZQF-QWRGUYRKSA-N 235.331 1.696 0 40 BDAB C[C@@]1(C(=O)O)CCN1C(=O)OCc1ccccc1 114271610 KVJTUZMRAXZYDZ-ZDUSSCGKSA-N 249.266 1.872 0 40 BDAB CCNC(=O)[C@@H](CC)Oc1ccc(OC)cc1 113942700 NINOKSACPHABSE-GFCCVEGCSA-N 237.299 1.989 0 40 BDAB COc1c(O)cc(Br)cc1O 22053261 SXXALXBGJPYMSZ-UHFFFAOYSA-N 219.034 1.869 0 40 BDAB in-vitro CC[C@H](C)n1nccc1-c1nnc(N)s1 408717677 NQPKCHRARKVWKD-LURJTMIESA-N 223.305 1.955 0 40 BDAB c1c[n+]2cn1CCCC[n+]1ccn(c1)CCCC2 36390457 WHDGLTRYMKOOHM-UHFFFAOYSA-N 246.358 1.139 0 40 BDAB N=C(N)SCc1ccc(-n2cccn2)cc1 30009022 CBHIBEBUWMXWSB-UHFFFAOYSA-N 232.312 1.999 0 40 BDAB O=C(O)CSc1nc(O)cc(C(F)F)n1 217638652 BXUQIEPVJZZWEH-UHFFFAOYSA-N 236.199 1.297 0 40 BDAB OC[C@@H]1C[C@@]12CCOc1ccc(F)cc12 218682826 RJIJQAGYWMKAEA-UFBFGSQYSA-N 208.232 1.858 0 40 BDAB CNC(=O)c1cccc([C@@H]2CCCN2C(C)=O)n1 72355747 KMTPRIFIBDKLLK-LBPRGKRZSA-N 247.298 1.125 0 40 BDAB N[C@@H]1CCN(c2ccc(Br)cc2)C1 33426924 LRHBHZLCNNQRDB-SECBINFHSA-N 241.132 1.987 0 40 BDAB in-vitro CCOC(=O)C[C@@H](N)Cc1ccccc1O 199566816 KSFGTHNYJKUWHF-JTQLQIEISA-N 223.272 1.215 0 40 BDAB CCCC(=O)NCc1nc(C)cc(N(C)C)n1 224184791 APBIFUKKDXPPEZ-UHFFFAOYSA-N 236.319 1.267 0 40 BDAB CC(=O)c1cc([C@@H]2CCNC(=O)C2)ccc1N 199774631 DMFJHMLZFOXIEG-SNVBAGLBSA-N 232.283 1.465 0 40 BDAB C[C@@H](C[S@](C)=O)N(C)c1ncccc1F 225602128 FFGCKISFFUNLAO-AYVTZFPOSA-N 230.308 1.424 0 40 BDAB CN(N)c1ncc(F)cc1Br 199542638 MSPMFWXDYXPUMH-UHFFFAOYSA-N 220.045 1.293 0 40 BDAB CSc1ncc2c(n1)CS[C@@H](C(=O)O)C2 225800712 WGHAVJRPBSIWAA-SSDOTTSWSA-N 242.325 1.441 0 40 BDAB Cc1cccn(CC(=O)Nc2cccnc2)c1=O 49750457 OCXBWHZIELWOLC-UHFFFAOYSA-N 243.266 1.190 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2CCNC[C@H]2C1 83339323 XMNLSMUWYYKSRJ-MNOVXSKESA-N 240.347 1.853 0 40 BDAB C[C@H]1[C@@H](C(=O)O)CC(=O)N1c1ccccc1 84399828 YHQRDMJIMOWCMU-WPRPVWTQSA-N 219.240 1.513 0 40 BDAB COc1cc(C(N)=O)ccc1C(F)(F)F 91252359 ICTJARUSYAWEDK-UHFFFAOYSA-N 219.162 1.813 0 40 BDAB Cc1cc(N2CC[C@H](N)C2)nc(C2CC2)n1 96516987 ULOSNYQBRUZRMV-JTQLQIEISA-N 218.304 1.200 0 40 BDAB CNC(=O)c1ccc2c(c1O)OC(C)(C)C2 98009398 YTRNRWHRNLXNEB-UHFFFAOYSA-N 221.256 1.465 0 40 BDAB C[C@H](N)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238853384 JOEKPRNHOMRKCO-QEYWKRMJSA-N 226.320 1.589 0 40 BDAB CC[C@H](C)N1Cc2[nH]nc(C(=O)N(C)C)c2C1 96187508 PACWFAYQRNNDBF-QMMMGPOBSA-N 236.319 1.226 0 40 BDAB CCN[C@H]1C(C)=N[C@H]2C[C@@H](C(=O)OC)CC[C@H]21 96305877 PLYJHDWWKOTOCG-USZNOCQGSA-N 238.331 1.397 0 40 BDAB COC[C@H](O)CN(C)C[C@H]1C(C)=CCC[C@H]1C 249083042 LXIXPPOSKIWXKE-MCIONIFRSA-N 241.375 1.918 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCn2nccc2C1 253472195 KAQOAVGMXSGYJH-SECBINFHSA-N 237.303 1.723 0 40 BDAB c1cn(-c2ccnc([C@H]3CCCNC3)c2)cn1 257326932 WZDPXLUJJTVJQO-NSHDSACASA-N 228.299 1.734 0 40 BDAB CC(C)n1ncc2c1C[C@@H](CO)CCC2 575424002 IXUUYOKODCRYNO-JTQLQIEISA-N 208.305 1.951 0 40 BDAB COCCN1CCC(NC(=O)C2CCC2)CC1 64492511 VUKKQZQSLMPRIY-UHFFFAOYSA-N 240.347 1.014 0 40 BDAB CCC[C@@H]1NC(=O)N(c2ccc(OC)cc2)C1=O 36831043 KBGSQINNBBQTQR-NSHDSACASA-N 248.282 1.920 0 40 BDAB COC1CCN(CC(=O)N2CCCCC2)CC1 53897235 MONYRTHPKDGZDB-UHFFFAOYSA-N 240.347 1.110 0 40 BDAB O=C1N(Cc2ccccc2)CC12CCNCC2 38813292 RXJFGKKSPAGPCK-UHFFFAOYSA-N 230.311 1.399 0 40 BDAB in-vitro COCCSc1nc(C(C)(C)C)n[nH]1 40485681 AGHMDBHOWAHNAQ-UHFFFAOYSA-N 215.322 1.841 0 40 BDAB C[C@@H](C[C@H](O)c1ccco1)NCc1nccn1C 95448833 XFLLQRMVUJIIJC-QWRGUYRKSA-N 249.314 1.615 0 40 BDAB Cc1n[nH]cc1CNC[C@H](O)c1ccccc1F 97159482 ANDZISFBZOQZOI-ZDUSSCGKSA-N 249.289 1.680 0 40 BDAB C[C@H]1CCCN(C(=O)C2CCC2)[C@H]1CN 69726573 TWHODMUGBDIUMO-ONGXEEELSA-N 210.321 1.372 0 40 BDAB CCSCCN(C)Cc1nccn1C 89275260 GWEVLXWZJBHODL-UHFFFAOYSA-N 213.350 1.605 0 40 BDAB CSCCN[C@@](C)(C(N)=O)c1ccccc1 89911055 XDXPAGSZWGUTCT-GFCCVEGCSA-N 238.356 1.340 0 40 BDAB Cc1cc(F)ccc1CCN[C@@H](C)CC(N)=O 95423678 QLXZHOKFDIRBFO-JTQLQIEISA-N 238.306 1.530 0 40 BDAB CCN(CCc1ccccc1)[C@@H]1CCNC1=O 95978638 CGWDBKRVQCWYSB-CYBMUJFWSA-N 232.327 1.440 0 40 BDAB COC(=O)c1ccc(=O)n2c1CCCCC2 196608447 NHMLHEPBOGYTLE-UHFFFAOYSA-N 221.256 1.361 0 40 BDAB Cc1ccc(O)c(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 19837402 FLORTSPPDNKHLX-PHIMTYICSA-N 249.310 1.950 0 40 BDAB C[C@H]1CNC[C@H](C)N1C(=O)c1ccccc1 1750996 XAAAKCZAALLCJD-QWRGUYRKSA-N 218.300 1.509 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](C(=O)O)CC[C@H]2C[C@H]21 149931206 OUIBHCFUGWXKHT-XHNCKOQMSA-N 241.287 1.859 0 40 BDAB CC(=O)O[C@@H](C)[C@H]1CCC[C@@H]1OC(C)=O 5031459 OBLZDLZVYUFBBY-XROYCOCOSA-N 214.261 1.670 0 40 BDAB COC(=O)c1cnc(C)c2cnccc12 14592469 OXKONCZMYKKHOO-UHFFFAOYSA-N 202.213 1.725 0 40 BDAB COC(CNCc1cccc2[nH]ccc12)OC 15423472 LPOLWWCPNRYSBQ-UHFFFAOYSA-N 234.299 1.876 0 40 BDAB C/C=C(/C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 16926614 NCVHDTCOFYKMMM-XOIDGJRKSA-N 224.260 1.057 0 40 BDAB c1cncc(-c2nc([C@@H]3CCCN3)n[nH]2)c1 19340810 HBACZVIIYAOEKF-VIFPVBQESA-N 215.260 1.291 0 40 BDAB N=c1ccnc(-c2cnn3ccccc23)[nH]1 1857793307 NMSYQSKNEFDPMC-UHFFFAOYSA-N 211.228 1.204 0 40 BDAB Cc1cc(NC[C@@H]2CCN(C)C(=O)C2)nc(C)n1 521395868 LNYJTAIUJSHVJS-LLVKDONJSA-N 248.330 1.374 0 40 BDAB NCCCn1nc(C(F)(F)F)c2c1CCC2 12351631 BXAYVYJFTNNLAZ-UHFFFAOYSA-N 233.237 1.739 0 40 BDAB CC(=O)Nc1cccc(C(=O)N(C)C)c1 13626716 BDRGFOKMMPFEQT-UHFFFAOYSA-N 206.245 1.347 0 40 BDAB COC(=O)/C=C(\N)Cc1cc(F)c(F)cc1F 95496246 XKJLQAJESSUVAA-DAXSKMNVSA-N 245.200 1.662 0 40 BDAB COC(=O)[C@H](C(C)C)N1C[C@H](C)O[C@@H](C)C1 22123371 MEEXDXMBRIFSPR-DCAQKATOSA-N 229.320 1.293 0 40 BDAB COC(=O)/C=C\c1ccc(OC)c(O)c1 31430036 JTLOUXXZZFFBBW-XQRVVYSFSA-N 208.213 1.587 0 40 BDAB CC[C@@H]1CN(C(=O)CNc2ccccc2)CCO1 37635190 RQKKWJSLJSDHTQ-CYBMUJFWSA-N 248.326 1.736 0 40 BDAB CCCCNC(=O)Nc1ccccc1CC(N)=O 40527109 RXHPDNGPCMPLAL-UHFFFAOYSA-N 249.314 1.636 0 40 BDAB Nc1nc2ccccc2n1CCCn1ccnc1 20586079 HAOOJQHDJVIABJ-UHFFFAOYSA-N 241.298 1.905 0 40 BDAB in-vitro CCN1CCN(C(=O)c2ccoc2)CC1 32873786 BYKDESYXDFLAJA-UHFFFAOYSA-N 208.261 1.057 0 40 BDAB Cc1cccc(C(=O)NC[C@H]2CCCO2)n1 32909055 JDEJTVIALBARPZ-SNVBAGLBSA-N 220.272 1.299 0 40 BDAB CCOC(=O)c1cnc(-n2cccc2)nc1 32911401 YMCUWNGMIUGWDG-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB C1CC[C@@H](OCc2nnn3c2CCC3)OC1 1617329 XHDNAHSIMDYOSP-LLVKDONJSA-N 223.276 1.268 0 40 BDAB CN(C)c1nn2c(-c3ccccc3)nnc2o1 1659792 IADXDAVKNHOTNC-UHFFFAOYSA-N 229.243 1.450 0 40 BDAB O=C1OCC[C@@]12CCCCC21OCCO1 1703008 BNGZLMPJYDXLIN-JTQLQIEISA-N 212.245 1.237 0 40 BDAB CCOCCCNC(=O)c1cccc(OC)c1 2805360 LIMQNTGLJHFNAA-UHFFFAOYSA-N 237.299 1.852 0 40 BDAB N=C1NC(=O)/C(=C/c2ccccc2)S1 3897946 SRILECHSVYTLLS-VURMDHGXSA-N 204.254 1.825 0 40 BDAB Cc1cccc(NC(=O)CN2CCCC2=O)c1C 7914923 VHQCWOHZQOAVRP-UHFFFAOYSA-N 246.310 1.864 0 40 BDAB CNC(=O)c1c(Cl)cnn1-c1ccccc1 1392490 HDROXHPVBGWNEN-UHFFFAOYSA-N 235.674 1.885 0 40 BDAB COc1ccc(-c2cc(N)ncn2)cc1 44262450 VGFGFKRDRFRUKF-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB CC[C@@H](C(=O)O)N(C)Cc1ccccc1 1726744 DZCZECKTQMMTSB-NSHDSACASA-N 207.273 1.982 0 40 BDAB Nn1c(-c2ccccc2)cnc1SCC(=O)O 3349730 CMIDVVMMSMMUFM-UHFFFAOYSA-N 249.295 1.441 0 40 BDAB CCCNC(=O)NCCc1ccncc1 2492355 RRSZLAYPAYQMQS-UHFFFAOYSA-N 207.277 1.333 0 40 BDAB Cc1ccc(CNc2ncnc3[nH]ncc23)o1 11856481 YOGMUACZOJRWOR-UHFFFAOYSA-N 229.243 1.866 0 40 BDAB CC(C)NC(=O)c1cn(Cc2ccccc2)nn1 12895583 NTSAVGMZUAVELX-UHFFFAOYSA-N 244.298 1.465 0 40 BDAB COc1ccc(C(=O)N2CCCC2)c(O)c1 12884495 MQFAUWUXQZFXJA-UHFFFAOYSA-N 221.256 1.637 0 40 BDAB Cn1nccc1C(=O)NCc1cccc(O)c1 38032076 PQWWSCWMKMEVDT-UHFFFAOYSA-N 231.255 1.056 0 40 BDAB Cn1ncc2cc(NC(N)=S)ccc21 13598837 AYNCQBZSSPKIOH-UHFFFAOYSA-N 206.274 1.229 0 40 BDAB CC[C@@H]1CN(CCOC(C)(C)C)CCO1 65950156 WRHSDDORSOJUAW-LLVKDONJSA-N 215.337 1.912 0 40 BDAB Cn1cc([C@@H]2C[C@H]2C(=O)Nc2cccnc2)cn1 68249430 RWHHMEQTPMGDNS-NWDGAFQWSA-N 242.282 1.557 0 40 BDAB C[C@H](N)c1nc(-c2ccc(O)cc2)n[nH]1 61843914 ULNOECSBYOKOHC-LURJTMIESA-N 204.233 1.197 0 40 BDAB CC(C)[C@H](C)C(=O)NC(C)(C)C(=O)O 69685059 BWNHUHDNMWCNQW-ZETCQYMHSA-N 201.266 1.258 0 40 BDAB CCOC(=O)c1nc(COC(C)=O)cs1 96998149 QDKJAECLHVQFHL-UHFFFAOYSA-N 229.257 1.383 0 40 BDAB Cc1oc(-c2ccco2)nc1Cn1cncn1 72292452 BWNBISVCMMDWLX-UHFFFAOYSA-N 230.227 1.883 0 40 BDAB Cc1cc(-c2nc([C@@H]3CCOC3)no2)n(C)n1 89593929 PSINMLGYNJLQAT-MRVPVSSYSA-N 234.259 1.282 0 40 BDAB CC(C)CCn1c(NN)nc2ccccc2c1=O 408712431 BLLONOYFPOSAEN-UHFFFAOYSA-N 246.314 1.728 0 40 BDAB FC(F)(F)c1cccnc1O[C@@H]1CCNC1 51868108 XMHSNLFIFFOPKE-SSDOTTSWSA-N 232.205 1.841 0 40 BDAB CCC[C@H](C)NC(=O)C1CCN(C)CC1 72849060 OKZLLFUCAQVTBQ-JTQLQIEISA-N 212.337 1.633 0 40 BDAB COC(=O)[C@@H]1CCc2cc(OC)ccc2C1=O 39214356 ZMHYDSAWFKQVKL-LLVKDONJSA-N 234.251 1.613 0 40 BDAB C/C=C(\NC(=O)OCc1ccccc1)C(=O)OC 34429108 SRZCWEQMEOQFDG-JYOAFUTRSA-N 249.266 1.990 0 40 BDAB COC(=O)[C@H]1C[C@@H](C(F)(F)F)CCN1 217454717 JTJHDIGEQRHIJX-NTSWFWBYSA-N 211.183 1.090 0 40 BDAB NC(=O)c1cnn2c(-c3ccccc3)ccnc12 32095706 NIEIVFHQPZKLEN-UHFFFAOYSA-N 238.250 1.495 0 40 BDAB CCC(C)(C)NC(=O)C1CCN(C(C)=O)CC1 32731705 HQGURLMOYMRIAU-UHFFFAOYSA-N 240.347 1.550 0 40 BDAB c1cc(N2CCC[C@@H](c3cnccn3)C2)ncn1 72357358 DZBASRVUFCSXCV-LLVKDONJSA-N 241.298 1.651 0 40 BDAB CC(C)S(=O)(=O)Nc1ccc(C(=O)O)cc1 37657388 YSHCMQHKKPQZHE-UHFFFAOYSA-N 243.284 1.535 0 40 BDAB N[C@@]12C[C@@H]3C[C@@H](C[C@@](n4cncn4)(C3)C1)C2 217367866 MEBRHDOGOQBNLX-IWDIQUIJSA-N 218.304 1.285 0 40 BDAB CCOc1ccc(CCN2CCCNCC2)cc1 41301939 SNFOURPZAJXWBG-UHFFFAOYSA-N 248.370 1.923 0 40 BDAB Cn1ncc(N)c1C(=O)NC1CCCCC1 75911953 ZTZYCVBMQSGBJZ-UHFFFAOYSA-N 222.292 1.065 0 40 BDAB CCN1CCc2nc(S)nc(C)c2C1 49474128 RLXXMERSJBUGAY-UHFFFAOYSA-N 209.318 1.452 0 40 BDAB CC(=O)Nc1nc2c(s1)CC[C@H]2C(=O)O 43830592 OVIKNVWLRJDMGL-RXMQYKEDSA-N 226.257 1.216 0 40 BDAB COC(=O)c1cccn1-c1nccs1 223744853 DOKPCYWNNHPOSA-UHFFFAOYSA-N 208.242 1.720 0 40 BDAB C[C@@H](c1nc(C2CC2)no1)N1CCO[C@H](C)C1 51179899 KERBMEGJNIOMFH-BDAKNGLRSA-N 237.303 1.729 0 40 BDAB CN(C)C(=O)N[C@@H]1CC(=O)c2ccccc21 195562958 ZGYWMIZZQQDOAN-SNVBAGLBSA-N 218.256 1.585 0 40 BDAB O=S(=O)(CC1CCCC1)N1CCCC1 98020423 WPZCLTLSAXBBGC-UHFFFAOYSA-N 217.334 1.602 0 40 BDAB O=C1C[C@@H](c2nc(-c3ccccc3F)no2)CN1 96530767 PPHHOSNAIQPKQL-SSDOTTSWSA-N 247.229 1.479 0 40 BDAB CC[C@H]([C@@H](N)c1cccc(N)c1)S(C)(=O)=O 96524882 KGHKWRCDTXOYRN-MNOVXSKESA-N 242.344 1.092 0 40 BDAB COCCCN(CCCN)Cc1cccs1 96523779 XAIBOZFKJSXEBN-UHFFFAOYSA-N 242.388 1.935 0 40 BDAB CN[C@@H]1CCCC[C@@H](Oc2ccccc2)[C@@H]1O 257266437 MDAAGDRULSQFGF-MGPQQGTHSA-N 235.327 1.957 0 40 BDAB O=C1Nc2ccc(-c3cccnc3)cc2C1=O 254286896 QJEBDRXKAHPMGA-UHFFFAOYSA-N 224.219 1.883 0 40 BDAB CCN(CC)CCCNCc1ccn(CC)n1 256051465 JGMKMKUOSGGZQP-UHFFFAOYSA-N 238.379 1.725 0 40 BDAB Cc1cc(-c2cc[nH]n2)nc([C@H]2CCCNC2)n1 257322835 WHPLLANAHBDEIY-JTQLQIEISA-N 243.314 1.642 0 40 BDAB O=C(O)c1cc2cccnc2nc1Cl 265540545 DIOAIIVHKLYCFY-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB Fc1cccc2nc(N3C[C@@H]4C[C@H]3CN4)sc12 630555483 NPXSZEPIWLIRMP-YUMQZZPRSA-N 249.314 1.986 0 40 BDAB CC(C)CN1CC[C@H](c2cc(CCO)[nH]n2)C1 72383178 NFVSBGSFPDXAMA-NSHDSACASA-N 237.347 1.390 0 40 BDAB O=C(Nc1ccccn1)c1cc(C2CC2)[nH]n1 40062917 CXKJZUWDIOBAHF-UHFFFAOYSA-N 228.255 1.934 0 40 BDAB Cc1cc(NCC2CC2)n2nccc2n1 1565521839 CIEMNUMSDNGOQW-UHFFFAOYSA-N 202.261 1.860 0 40 BDAB COc1ccc(C(=O)Nc2nccs2)nn1 56908096 KGISOSDMKJYLNC-UHFFFAOYSA-N 236.256 1.194 0 40 BDAB CN(Cc1ccno1)Cc1nccn1C(F)F 72765967 JHJSIQPFSBJRJV-UHFFFAOYSA-N 242.229 1.898 0 40 BDAB CCOC(=O)c1cc(Br)ncc1O 306819097 GNNBKECJAVGEDZ-UHFFFAOYSA-N 246.060 1.726 0 40 BDAB CCCCNC[C@@H](O)COCC(C)C 5419929 ZOEXNPHIIILWEF-LLVKDONJSA-N 203.326 1.410 0 40 BDAB Cc1cc(NC(=O)c2cc(C)n(C)n2)n(C)n1 11694295 ZSLZBAQDAWTUNB-UHFFFAOYSA-N 233.275 1.023 0 40 BDAB Cc1cc(C)cc(C[C@H](CN)C(=O)O)c1 16696863 JIGYTVPJHFJCOW-LLVKDONJSA-N 207.273 1.505 0 40 BDAB CC(C)(C)OC(=O)NC1CC[C](N)CC1 1560405388 VMBPLOGRQYIBAT-UHFFFAOYSA-N 213.301 1.944 0 40 BDAB CCCCOCCOC[C@H](O)COCCCC 5420359 HUZWPRPCAGDZDF-CYBMUJFWSA-N 248.363 1.997 0 40 BDAB CC(=S)N[C@@H](O)C(=O)c1ccccc1 5500288 IUGJLYWELNFYGN-JTQLQIEISA-N 209.270 1.125 0 40 BDAB CCOC(=O)c1c(C)nc(-c2ccco2)[nH]c1=O 12505713 NSYFRVLJBBNYHB-UHFFFAOYSA-N 248.238 1.515 0 40 BDAB CCOC(=O)[C@@H](Cc1cccs1)C(=O)O 12959102 PMJNEQWWZRSFCE-QMMMGPOBSA-N 228.269 1.555 0 40 BDAB in-vitro COC[C@@H](C)OC(=O)COc1ccccc1 16889949 AVOFJNIZBHZGBZ-SNVBAGLBSA-N 224.256 1.644 0 40 BDAB [O-][n+]1ccccc1/C=C\c1cccc[n+]1[O-] 17142143 URDDUJZBVQMBRP-FPLPWBNLSA-N 214.224 1.124 0 40 BDAB OC[C@@H]1CCN(Cc2nc3ccccc3[nH]2)C1 19375830 SUKYWPRDGSUMNH-SNVBAGLBSA-N 231.299 1.377 0 40 BDAB COc1cccc(C(=O)O)c1OC(C)=O 2573856 GOBRPXJFIGHDQG-UHFFFAOYSA-N 210.185 1.319 0 40 BDAB in-vitro COC(=O)CN1CCN(c2cccc(C)c2)CC1 20362057 VIAUOKUZVMHOHT-UHFFFAOYSA-N 248.326 1.290 0 40 BDAB OC[C@@]12CCCC[C@H]1CN(c1ncccn1)C2 1888843589 FDGNGYLDOXWMHN-AAEUAGOBSA-N 233.315 1.466 0 40 BDAB CCn1c(=N)sc2cc3c(cc21)OCCO3 100969305 ZUSRBJUOXDLCSR-UHFFFAOYSA-N 236.296 1.973 0 40 BDAB C[C@]1(CCC(=O)O)[C@H]2C[C@H]3[C@@H]([C@@H]2O)[C@]31C 2332243402 RATAZUMERJXNLP-YQOQDDMHSA-N 210.273 1.504 0 40 BDAB C[C@@H](NC1CC1)C(=O)N1CCCCCC1 20315333 UJINLSYBFFPJRI-SNVBAGLBSA-N 210.321 1.530 0 40 BDAB Cc1noc(C)c1CCC(=O)N1CCOCC1 40460904 PEBHWNKIZAGWHY-UHFFFAOYSA-N 238.287 1.083 0 40 BDAB NC(=O)CCN1CCC[C@H]1c1ccsc1 40528256 FDCYHKXTDUEFMC-JTQLQIEISA-N 224.329 1.760 0 40 BDAB COc1ccccc1[C@H]1OCCN1C(C)=O 245413 OABLSPWXKXJLDD-GFCCVEGCSA-N 221.256 1.573 0 40 BDAB Cc1ccc(CN(C)C(=O)n2cc[n+](C)c2)cc1 32628699 CAVJBZPSWXGKLG-UHFFFAOYSA-N 244.318 1.721 0 40 BDAB in-vitro CC(C)C(=O)NCc1ccnc(N(C)C)c1 32830827 UHLPHCHONIXRPH-UHFFFAOYSA-N 221.304 1.420 0 40 BDAB CCN1CCN(Cc2ccc(F)cc2)CC1 22591870 GUHAGRQNWSRDAO-UHFFFAOYSA-N 222.307 1.963 0 40 BDAB CC(C)NC(=O)c1nc(-c2ccncc2)no1 12389779 ADARVIPTJCALLM-UHFFFAOYSA-N 232.243 1.270 0 40 BDAB Cc1nnc2n1CCN[C@H]2c1ccc(Cl)cc1 1857794779 TVWRSJDBQIHCSN-NSHDSACASA-N 248.717 1.933 0 40 BDAB Cc1ccc(-c2nnn(CCC(=O)O)n2)cc1 416886 LINMUTQHDPPLGZ-UHFFFAOYSA-N 232.243 1.123 0 40 BDAB O=c1c2ccccc2c(=O)n2n1[C@H]1CC[C@@H]2C1 1582773 HNGFJFOZGQTCCH-DTORHVGOSA-N 228.251 1.443 0 40 BDAB COc1cc2c(cc1O)[C@@H](C)N(C)CC2 2005325 QFSVLNAGJRAZFV-MRVPVSSYSA-N 207.273 1.950 0 40 BDAB biogenic,in-vitro O=C(O)[C@@]1(c2ccccc2)CCCNCC1 3593841 NQSGPFNCELQCMD-ZDUSSCGKSA-N 219.284 1.783 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(-n2cnnn2)cc1 12591995 OZHXACCJBMXCQG-KWQFWETISA-N 243.270 1.257 0 40 BDAB COC(OC)c1ccnc(-c2cccnc2)n1 1389993 PLAXGHIWNOBDBA-UHFFFAOYSA-N 231.255 1.830 0 40 BDAB O=C(CN1C(=O)CSC1=O)c1ccccc1 1470567 QQNMJMDYFPPGTE-UHFFFAOYSA-N 235.264 1.565 0 40 BDAB N[C@@H](CC(=O)O)c1cc(Cl)cs1 44195891 UDYZFBYIZVGGDU-YFKPBYRVSA-N 205.666 1.876 0 40 BDAB N[C@@H](CC(=O)O)Cc1c(F)cccc1Cl 57953548 TUNXWIFVNPCRAB-ZCFIWIBFSA-N 231.654 1.824 0 40 BDAB N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccccc1 62209198 LCSSXJHJLWUNQV-YPMHNXCESA-N 216.284 1.450 0 40 BDAB O=C(Nc1ccc[nH]c1=O)c1ccc(F)cc1 58277356 DVRQOFQKQTZCMZ-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB CC(C)c1cc(C(=O)NC[C@H](C)CCO)on1 84622482 AEFUFSPPNNVRRV-SECBINFHSA-N 240.303 1.546 0 40 BDAB Cc1cc(F)ccc1NC(=O)N[C@H](C)CO 58343089 USSJOJXBEJGAIA-MRVPVSSYSA-N 226.251 1.636 0 40 BDAB Cc1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)no1 100720767 VAACXACXOCSPPL-HZQMYPQZSA-N 244.250 1.295 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1ccccc1C 59442412 JOCAUPJKPZFTNL-JQWIXIFHSA-N 206.241 1.782 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)[C@H]1C[C@H]2CC[C@H]1C2 103150845 CDJVJVQZLRKDHG-MRBYEJRBSA-N 247.342 1.975 0 40 BDAB COCCCN1Cc2ccc(N)cc2C1 36988191 XWZRAKCORTZBKY-UHFFFAOYSA-N 206.289 1.621 0 40 BDAB in-vitro COC(=O)C(C(=O)OC)c1ccc(Cl)cc1 2551399 CYPPECTXRWWSQY-UHFFFAOYSA-N 242.658 1.770 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)NCc1ccoc1 47028426 BBAOGIOBQPOMHF-SNVBAGLBSA-N 248.286 1.364 0 40 BDAB CC(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 47240291 LDONAKYWXMBVBA-QWRGUYRKSA-N 248.238 1.493 0 40 BDAB NC(=O)CN1CCC[C@@H]1C1CCCCC1 48580406 CDMAYADAXSCQMV-LLVKDONJSA-N 210.321 1.516 0 40 BDAB CN(Cc1ccco1)C(=O)c1ccc(=O)[nH]c1 12912337 OLJFZDGZWFNVED-UHFFFAOYSA-N 232.239 1.240 0 40 BDAB Cc1ccc(Oc2ccc3nnnn3n2)cc1 12904686 JAMGRQBOOUNDPE-UHFFFAOYSA-N 227.227 1.620 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CC=CCC2)C1 62912941 FFTXYJSSNUKPPE-MFKMUULPSA-N 237.299 1.666 0 40 BDAB NC[C@H]1CCCC[C@H]1Nc1cnccn1 84213345 JVPSTNDQRGSJIV-NXEZZACHSA-N 206.293 1.406 0 40 BDAB Cc1cc(C)cc(C(=O)N2CCN(C)CC2)c1 4476264 COWFNBFSVSSGLV-UHFFFAOYSA-N 232.327 1.691 0 40 BDAB Cc1ccc2c(c1)N(CCC(=O)O)C(=O)CO2 4475800 XKSZUYSGUJVOGX-UHFFFAOYSA-N 235.239 1.195 0 40 BDAB CCC[C@H](C(=O)O)N1Cc2ccccc2C1=O 6769758 RPDPHEZMQVNFNN-LLVKDONJSA-N 233.267 1.896 0 40 BDAB CCc1nnc(NC(=O)[C@@H]2C[C@H]2C)s1 7348210 NYNVPKDXMNAFMI-PHDIDXHHSA-N 211.290 1.695 0 40 BDAB CCc1nsc(N2CCO[C@@H](C)C2)n1 80766544 IZMJXYGSAXGXSX-ZETCQYMHSA-N 213.306 1.326 0 40 BDAB O=C(O)CNC(=O)Nc1ccc(F)cc1 19978313 WQKNNPYFXGXORF-UHFFFAOYSA-N 212.180 1.032 0 40 BDAB CN(C)C(=O)C(C)(C)N[C@@H]1C=CCCC1 71907796 CKAABDUZDOAMAT-SNVBAGLBSA-N 210.321 1.552 0 40 BDAB Cc1cn(Cc2ncc(Cl)s2)nn1 94206123 ADHIDYDDYKHSFI-UHFFFAOYSA-N 214.681 1.745 0 40 BDAB CC(=O)Cn1nnnc1-c1ccc(Cl)cc1 9614831 BAWKGPSIIIWNJV-UHFFFAOYSA-N 236.662 1.583 0 40 BDAB COCCc1noc([C@H]2CCCS2)n1 83911979 SKKUFNHBPBRFDZ-SSDOTTSWSA-N 214.290 1.827 0 40 BDAB C[C@@H](CO)NC(=O)[C@H](C)c1ccsc1 95430125 UQHSDSSJZUSCPL-JGVFFNPUSA-N 213.302 1.349 0 40 BDAB CNC(=O)c1cc2cnn(C(C)C)c2nc1C 32868809 GPJDBAUZXANNCL-UHFFFAOYSA-N 232.287 1.680 0 40 BDAB CCN1CCN(c2ncc(CCO)cc2C)CC1 72222600 XIWHICJOIXNKBP-UHFFFAOYSA-N 249.358 1.067 0 40 BDAB COCCn1c(N)nc2cccc(Cl)c21 36899281 OUATWBKZLAEESD-UHFFFAOYSA-N 225.679 1.918 0 40 BDAB O=C(O)C1=CCCN(C(=O)c2cccc(F)c2)C1 72226968 ZATPEPIAGFIERS-UHFFFAOYSA-N 249.241 1.683 0 40 BDAB CCOc1cc(O[C@H]2CCCNC2)ncn1 79440343 YNVJCPXNRDYOLY-VIFPVBQESA-N 223.276 1.006 0 40 BDAB c1ncc(N2CCCC2)nc1[C@@H]1CCCN1 72386376 UYNMMWKCXXXCEQ-JTQLQIEISA-N 218.304 1.501 0 40 BDAB C[C@H]1CCCCN1Cc1nnnn1C1CC1 44995211 HVPGQNBPGOIZSW-VIFPVBQESA-N 221.308 1.382 0 40 BDAB C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1 38251822 HBFRNKXGNAOUDC-YUMQZZPRSA-N 200.282 1.262 0 40 BDAB in-vitro Cc1nc(NC(=O)c2ccoc2C)n(C)n1 183707337 IDTNDUWKKBANQX-UHFFFAOYSA-N 220.232 1.277 0 40 BDAB CCCS(=O)(=O)n1c(N)nc2ccccc21 72220938 BLZNMMHUWQZGOC-UHFFFAOYSA-N 239.300 1.206 0 40 BDAB CC(=O)N1CCCC[C@H]1c1ccc(N)nc1 72212395 VCUUFQAMGXXVLS-NSHDSACASA-N 219.288 1.737 0 40 BDAB C[C@@H](CN1CCNCC1)c1ccccc1 40240930 UTXHKQAZYGRDBA-LBPRGKRZSA-N 204.317 1.695 0 40 BDAB NC(=O)c1ccc(-c2cccc(N)c2)o1 73640423 CUZHIOCSRQUJIM-UHFFFAOYSA-N 202.213 1.628 0 40 BDAB CCOC(=O)c1ocnc1-c1ccncc1 199819094 JCUAIFUCHKJAEI-UHFFFAOYSA-N 218.212 1.913 0 40 BDAB NC(=S)Nc1ccc(C(=O)O)cc1Cl 225155536 HVKALBLWWGVDQI-UHFFFAOYSA-N 230.676 1.694 0 40 BDAB COc1ccc(NC(=O)C(=O)N2CCCC2)cc1 48723957 UFPRYRPZQHXABF-UHFFFAOYSA-N 248.282 1.256 0 40 BDAB NC(=O)CSc1nc2ccc(N)cc2s1 42141699 GKIFZBFHFCQSNX-UHFFFAOYSA-N 239.325 1.456 0 40 BDAB NC(=O)c1cnn(-c2ccc(Cl)cc2)c1 44920474 HICAREUUVZRUEO-UHFFFAOYSA-N 221.647 1.625 0 40 BDAB CN1C[C@H](c2ccccc2Cl)[C@@H](CO)C1 225609133 DDZZQUCYKMUZND-KOLCDFICSA-N 225.719 1.978 0 40 BDAB COc1cccc(C(=O)N2C[C@H]3CCC[C@H]3C2)n1 89471514 IEUHSUICZMPAJD-PHIMTYICSA-N 246.310 1.962 0 40 BDAB NCc1ccc(OCC(F)F)cc1F 87542634 PKXYBJDRDIMBSU-UHFFFAOYSA-N 205.179 1.928 0 40 BDAB O=c1[nH]cnc2c1[C@H](c1cccc(Cl)c1)CN2 96517544 VOXRRQFFEWNVCM-VIFPVBQESA-N 247.685 1.981 0 40 BDAB C1=CC[C@@H]2CN(c3ncnc4[nH]ncc34)C[C@H]2C1 96429669 HKVDUBKRFUJCIO-NXEZZACHSA-N 241.298 1.755 0 40 BDAB CC(C)Cn1cc(Br)nn1 95774066 MJMIALIZLAAVII-UHFFFAOYSA-N 204.071 1.697 0 40 BDAB CC[C@@H]([C@@H](N)c1ccccc1C)S(C)(=O)=O 96524901 QZDWTXYMANREPD-RYUDHWBXSA-N 241.356 1.818 0 40 BDAB CCOC(=O)C1C[C@H]2CC(=O)C[C@H](C1)C2 256051909 LABCGFGTWFRALE-IUCAKERBSA-N 210.273 1.945 0 40 BDAB Cc1nc(N2C(=O)[C@H](C)N(C)C2=O)sc1C 277208747 FFKBAVNXAUGRDS-LURJTMIESA-N 239.300 1.547 0 40 BDAB Cc1oc2ccccc2c1[C@H]1NC(=O)CN1C 270467804 YJAPHSMTDQDWPY-ZDUSSCGKSA-N 230.267 1.801 0 40 BDAB Fc1cc(F)cc(OCC2OCCO2)c1 95733830 XDPUIEMTXUYXKJ-UHFFFAOYSA-N 216.183 1.717 0 40 BDAB C[C@@H]1CC(c2ccccc2F)=NNC1=O 634583444 WMYXCFKHLGORSU-SSDOTTSWSA-N 206.220 1.686 0 40 BDAB Cc1c(Br)ccc2nc(N)cn12 575436273 CUTLAMNFKVDQLS-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB CO[C@H]1CSC2(C1)CN(C(=O)CSC)C2 575404711 UUJZERVUWZGRJR-MRVPVSSYSA-N 247.385 1.082 0 40 BDAB CN1CCCN(Cc2ccncc2)CC1 146155183 TXHXPOHGVQJMBI-UHFFFAOYSA-N 205.305 1.219 0 40 BDAB C=CC(=O)N1CCNC(=O)C[C@@H]1c1ccccc1 585139938 WBUVRQVFRSTWBN-GFCCVEGCSA-N 244.294 1.262 0 40 BDAB O=C(NCc1nncn1-c1ccccc1)C1CC1 32911470 CJFSWYIGXUMPFU-UHFFFAOYSA-N 242.282 1.294 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CCCC1=O 71373236 PIPZKCGWDNCYRJ-QMMMGPOBSA-N 213.277 1.880 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC2(C1)CC(F)(F)CN2 953089958 WOYRMBUGPKIVCW-UHFFFAOYSA-N 248.273 1.605 0 40 BDAB N=C(NC[C@@H]1Cc2ccccc2O1)NC1CC1 52042726 WENJKVJKFAYUJV-NSHDSACASA-N 231.299 1.266 0 40 BDAB COc1cc(Br)c2c(c1)C(=O)NC2 80443381 VIQFTBKHVUBFJG-UHFFFAOYSA-N 242.072 1.701 0 40 BDAB O=C([C@@H]1CC=CCC1)N1CC[C@@H](n2ccnn2)C1 206927339 NOQHZHVEXHTDLF-VXGBXAGGSA-N 246.314 1.408 0 40 BDAB COC(=O)C1=NN[C@@H](c2ccc(C)cc2)C1 17429865 PMHNDBUNUOKKSD-SNVBAGLBSA-N 218.256 1.558 0 40 BDAB CC(C)O[C@](CC(=O)O)(C(=O)O)C(C)C 5225803 DQOODBSVDOAUMP-JTQLQIEISA-N 218.249 1.366 0 40 BDAB O=C1CCC(=O)N1[C@@H]1CCCN2CCCC[C@@H]12 5382578 UJZWYHABZLDLFD-WDEREUQCSA-N 236.315 1.152 0 40 BDAB biogenic,in-vitro CCNC(=S)NCc1cnn(CC)c1C 16970995 UTEYKMUNQKHNJM-UHFFFAOYSA-N 226.349 1.195 0 40 BDAB COc1ccc(CN2C[C@H](C)N(N)[C@@H](C)C2)cc1 19167602 RGRJYOKQNWGSAD-RYUDHWBXSA-N 249.358 1.464 0 40 BDAB COCCCNC(=O)Cc1ccccc1F 40459486 PELFWXLTURYGGH-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB CCCC(=O)N1CCN(CC2CC2)CC1 55668680 GSSQZBXWGWVNDZ-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB O=C1CC[C@H](C(=O)Nc2cccc(Cl)c2)N1 32978790 SWZCLYSIQZESQQ-SECBINFHSA-N 238.674 1.557 0 40 BDAB NC(=O)[C@H]1CCCN1Cc1ccc(Cl)cc1 66560435 IUMOFBPZHKSHLK-LLVKDONJSA-N 238.718 1.790 0 40 BDAB Cc1nccc(N2C[C@@H]3CCCC[C@]3(CO)C2)n1 2086854435 BKGZVPZEIICFJV-GXTWGEPZSA-N 247.342 1.774 0 40 BDAB Clc1ccc2c(-n3cnnc3)ncnc2c1 32907688 DSAYBUFTWGLVRW-UHFFFAOYSA-N 231.646 1.864 0 40 BDAB C[C@@H]1CN(C[C@@H]2CCCCCN2)C[C@@H](C)O1 40488298 ZEFSYICWVYTDPY-UPJWGTAASA-N 226.364 1.628 0 40 BDAB O=C(CC[C@H]1CCCO1)NCc1cccnc1 40505960 KGNRCMXKHODOEZ-GFCCVEGCSA-N 234.299 1.657 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)c2cccs2)C1 414439 QRAUNYQIFWYKTC-MRVPVSSYSA-N 239.296 1.685 0 40 BDAB Cc1ccc(/C=C2\NC(=S)NC2=O)c(C)c1 2904877 NQRGUAYRQUYXRY-POHAHGRESA-N 232.308 1.649 0 40 BDAB CCC[C@H](C)C(=O)N[C@@H](C)[C@@H](C)n1cncn1 95396505 ADSYBVSMXWNSEL-GARJFASQSA-N 238.335 1.780 0 40 BDAB FC(F)(F)Cc1noc([C@H]2CCCCN2)n1 42413027 DTYBFUUREDZJGA-ZCFIWIBFSA-N 235.209 1.989 0 40 BDAB CC(C)(O)[C@H](NC(N)=O)c1ccccc1 1559897 YYERWVNYRYAULN-SECBINFHSA-N 208.261 1.167 0 40 BDAB COC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@H]3C=C[C@H]23)[C@H]1C(=O)OC 4387863 TZIBSCPYGCMVKB-WUFAPUTGSA-N 248.278 1.183 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccnc1 100666868 FRJLMKLXPWNZOS-IQIPOGNMSA-N 240.262 1.393 0 40 BDAB O=C1c2ccccc2CC[C@H]1Cn1cncn1 1448274 AOWPSMZJLXJTAH-NSHDSACASA-N 227.267 1.723 0 40 BDAB O[C@@H](CNC1CCOCC1)c1ccccc1F 37893092 QXECRANRYNEODQ-ZDUSSCGKSA-N 239.290 1.628 0 40 BDAB CC[C@H](C)NC(=O)C(=O)Nc1ccc(F)cc1 9233269 YWOOXCFNCHJWPR-QMMMGPOBSA-N 238.262 1.679 0 40 BDAB C[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1C 100245499 XIVXEDQMZOROKE-IUCAKERBSA-N 203.241 1.832 0 40 BDAB O=S1(=O)C[C@@H]2[C@@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@H]2C1 101045799 XVHVDAARNKCOKB-WGWHJZDNSA-N 222.309 1.265 0 40 BDAB C[S@](=O)c1nccc(-c2ccncc2)n1 72233354 UVXRAUCYXZEVPU-OAHLLOKOSA-N 219.269 1.276 0 40 BDAB CCCc1noc(CCC(=O)NC(C)(C)C)n1 58309488 LGPVGBVTNLPPFO-UHFFFAOYSA-N 239.319 1.869 0 40 BDAB CCCCNC(=O)NCc1cnn(CC)c1 27918720 KKIRDRVNQNZKRM-UHFFFAOYSA-N 224.308 1.502 0 40 BDAB Cc1ccc(C[C@H](C(=O)O)N(C)C)cc1C 57514086 JTFRSVLHJVNVLG-GFCCVEGCSA-N 221.300 1.861 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2 12861757 ILXCEUHLOZWKTJ-VIFPVBQESA-N 246.310 1.638 0 40 BDAB O=C(O)c1nnn(-c2cccc(F)c2)c1C1CC1 37312406 QHVFONDASFXSMA-UHFFFAOYSA-N 247.229 1.982 0 40 BDAB in-vitro CC[C@H](C(=O)O)N1CCOc2ccccc2C1 63012908 LZYAJOJDEOIMOA-LLVKDONJSA-N 235.283 1.744 0 40 BDAB c1ccc(CN2CC[C@H](N3CCOCC3)C2)cc1 64034276 RWCVUCABYYOWJT-HNNXBMFYSA-N 246.354 1.593 0 40 BDAB Cc1nn(-c2cccc(C(=O)O)c2)c(O)c1C 5000138 ZFXYTWLBGVQXJY-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB [O-][n+]1ccccc1SC[C@H]1CCCCO1 39588736 IZOUNBYBVUCKMD-SNVBAGLBSA-N 225.313 1.981 0 40 BDAB CN(CC(C)(C)O)C(=O)Nc1ccccc1 72306062 ZPIOXCFQLQCICX-UHFFFAOYSA-N 222.288 1.921 0 40 BDAB O=C(O)CCS(=O)(=O)c1ccccc1F 4218882 HUYSOSRTHMMBHI-UHFFFAOYSA-N 232.232 1.074 0 40 BDAB Cn1c(COCC(=O)O)nc2ccccc21 14001484 OTVNOCARSDKQRA-UHFFFAOYSA-N 220.228 1.175 0 40 BDAB c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccn1 6449093 BLRLGDXCUQDTBZ-UHFFFAOYSA-N 237.226 1.063 0 40 BDAB CC(C)NC(=O)c1cc(=O)c2ccccc2o1 15594006 PPHMFTYYMVSDFR-UHFFFAOYSA-N 231.251 1.931 0 40 BDAB CN(C)CCCCOc1cccc(C(=O)O)n1 67801551 SKPDSLXPPAJQEY-UHFFFAOYSA-N 238.287 1.500 0 40 BDAB CN(CCc1ccccn1)C(=O)c1ccco1 15938619 RXKBQICYPRUXLN-UHFFFAOYSA-N 230.267 1.989 0 40 BDAB Cc1ccc(F)c(N(C#N)CCn2cncn2)c1 96436670 RWVSJMFSPMQQHT-UHFFFAOYSA-N 245.261 1.713 0 40 BDAB Cc1cc(CN[C@H](C)[C@H](C)n2cccn2)no1 71882145 VFEPETGPTWDOIG-MNOVXSKESA-N 234.303 1.919 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)NC2CCCC2)C1 19981304 GUJQGXPEJFDCGP-VIFPVBQESA-N 240.303 1.435 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2 91305088 VERHYGQTHIOMQC-IWSPIJDZSA-N 212.293 1.262 0 40 BDAB in-vitro Cc1ccc(CNCCN2CCOCC2)o1 19216661 ZMAIYEWXKQRJJT-UHFFFAOYSA-N 224.304 1.010 0 40 BDAB CC(C)NC(=O)CCn1cc(Cl)cn1 27968955 YENFGTDAPTYPFT-UHFFFAOYSA-N 215.684 1.451 0 40 BDAB c1ccc(N2CCOC3(CCNCC3)C2)nc1 306143219 XWPQKIJIVNSVPF-UHFFFAOYSA-N 233.315 1.040 0 40 BDAB CN(C)C(=O)C(C)(C)c1ccc2c(c1)OCCO2 60215154 KTNHBGDVQIMBPF-UHFFFAOYSA-N 249.310 1.824 0 40 BDAB OCCc1cn(-c2ccc(Cl)cc2)nn1 52221282 BHXHSYRCHSMLQS-UHFFFAOYSA-N 223.663 1.456 0 40 BDAB COc1ccc(C)cc1CNCCC(=O)O 35385918 GVXZPXGHUBPKJT-UHFFFAOYSA-N 223.272 1.568 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)c1ccncc1 62742024 MUABPIZKVCDYFY-UHFFFAOYSA-N 236.271 1.264 0 40 BDAB Nc1ccc(C(=O)NCCCO)c2ccccc12 72227020 GFRBQAZTHIREDB-UHFFFAOYSA-N 244.294 1.534 0 40 BDAB Cc1coc(C)c1C(=O)CS(C)(=O)=O 217743194 FALXIKAHAHNHNH-UHFFFAOYSA-N 216.258 1.124 0 40 BDAB O=[S@@](c1ccc(Cl)cc1)[C@H]1CCNC1 34103767 QJYGKJCHJWBTDX-IINYFYTJSA-N 229.732 1.810 0 40 BDAB CC(C)CCC[C@@H](O)[C@@H]1C[C@H](CO)OC1=O 72319871 DRHZNTAKNLCGTI-OUAUKWLOSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro O=C(O)c1cncn1Cc1ccc(F)cc1 75147180 LHBHHLULXQCMAL-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB COc1ccc2nnc(C(=O)O)c(O)c2c1 225742869 VWXPFYALPLJTFX-UHFFFAOYSA-N 220.184 1.042 0 40 BDAB C[S@](=O)c1ccc(-n2cccc2)nn1 40163935 GERJLLRCMXPILX-CQSZACIVSA-N 207.258 1.005 0 40 BDAB CCc1ccccc1-n1cnc(CN)c1 82639009 MBUMVDBSPPRPQZ-UHFFFAOYSA-N 201.273 1.893 0 40 BDAB COCCn1c(C)nc2cc(C)c(N)cc21 223770576 PVTYCGLWZADMDV-UHFFFAOYSA-N 219.288 1.882 0 40 BDAB COc1ccc([C@H]2CC(N)=NN2C)cc1OC 222549020 YXHRLDMHQXKGJO-SECBINFHSA-N 235.287 1.353 0 40 BDAB COC(=O)c1cc2cc3c(cc2[nH]c1=O)OCO3 147112829 IVKCEUQCUKFKFV-UHFFFAOYSA-N 247.206 1.043 0 40 BDAB CC(C)(C)OC(=O)N[C@H](C(=O)O)C(F)(F)F 95642219 DRKWWMGEXDHBSK-SCSAIBSYSA-N 243.181 1.527 0 40 BDAB c1ccc(-n2ncnc2[C@@H]2CCCNC2)cc1 96524344 BUHNFILNXRKAJJ-LLVKDONJSA-N 228.299 1.734 0 40 BDAB O=C(c1ccc2ccccc2c1)C(O)O 95092845 FMIQMLLUSAXQKG-UHFFFAOYSA-N 202.209 1.333 0 40 BDAB CNc1ncc(Br)cc1C(=O)OC 91294511 MAMQONOUTCNFKW-UHFFFAOYSA-N 245.076 1.672 0 40 BDAB Cc1cc(-c2csc(CN)n2)nn1C 96528244 CAZSXGQIXCIEIP-UHFFFAOYSA-N 208.290 1.311 0 40 BDAB c1ccc(-n2ncnc2[C@@H]2CCCN2)nc1 96524328 GARHAOKQBBJAGY-VIFPVBQESA-N 215.260 1.087 0 40 BDAB CCc1nc(CN(C)[C@@H](C)C2CCC2)n[nH]1 97096436 BFHDLEVXFAAQMB-VIFPVBQESA-N 222.336 1.988 0 40 BDAB CCS(=O)(=O)[C@H]1C[C@@H]1c1cccc(N)c1 96510171 FEOHXRCIJFYQIE-MNOVXSKESA-N 225.313 1.559 0 40 BDAB CN1C(=O)[C@@]2(C[C@@H]2C(=O)O)c2ccccc21 96243406 FNYFZXAOUMHOLE-PELKAZGASA-N 217.224 1.005 0 40 BDAB Cc1ccccc1N1CC[C@H](OCC(=O)O)C1 96528348 IKBJFJXTHRGVDJ-NSHDSACASA-N 235.283 1.675 0 40 BDAB CCOC(=O)[C@@H](C)[C@@H](C)NC(=O)C(C)(C)C 252494236 NPBXWCTWZDEXCI-DTWKUNHWSA-N 229.320 1.736 0 40 BDAB Cc1n[nH]cc1CN1CCC[C@@H]1c1ccncn1 257272832 NEBUDXGVAFQHNJ-CYBMUJFWSA-N 243.314 1.845 0 40 BDAB CC[C@@](C)(C(=O)OC)N1C[C@H](C)O[C@H](C)C1 22123513 IUOXSJDTMHVUNH-UMNHJUIQSA-N 229.320 1.437 0 40 BDAB CC(C)n1ncc2c1C[C@@H](C(N)=S)CC2 575425181 PVAAACYJSHOEHP-QMMMGPOBSA-N 223.345 1.855 0 40 BDAB O=C(c1c[nH]nn1)N1CC[C@@H]2CCCC[C@@H]2C1 65467111 SRCGJJVEFKEIBA-VHSXEESVSA-N 234.303 1.457 0 40 BDAB CC[C@@H](CO)N1CCCC2(CCN(C)CC2)C1 930309506 KMBHLYWBLZEBNO-ZDUSSCGKSA-N 240.391 1.565 0 40 BDAB Cc1nn(C)c(C)c1[C@@H](N)C(F)(F)F 70168933 SRXVIWGFGJTAGY-SSDOTTSWSA-N 207.199 1.599 0 40 BDAB in-vitro C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN1 953045717 HNMZHENGUBZAOB-DTWKUNHWSA-N 214.309 1.604 0 40 BDAB COC1CCN(C(=O)c2cccnc2)CC1 53885101 DZNSVDQZWIGMPH-UHFFFAOYSA-N 220.272 1.333 0 40 BDAB CC[C@H](Oc1ccc(C=O)cc1)C(=O)OC 61997508 JHFSMQLWBHYXQP-NSHDSACASA-N 222.240 1.830 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CC2=O 100010890 YGENGNQEVDONGO-SFYZADRCSA-N 211.261 1.585 0 40 BDAB in-vitro O[C@H]1CCCC[C@@H]1OC1CCOCC1 685970872 OXPGDJMVWRZEJF-QWRGUYRKSA-N 200.278 1.486 0 40 BDAB N[C@@H](CNc1ccc2ccccc2c1)C(=O)O 218246979 HIAVWJOQCVNAQC-LBPRGKRZSA-N 230.267 1.664 0 40 BDAB in-vitro COC(=O)c1nnc2ccc(F)cc2c1N 218987671 OZBBYQJNYFXTDI-UHFFFAOYSA-N 221.191 1.138 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C1)OCC[C@H]2N 110915338 BYWZUQBXSAUYII-BXKDBHETSA-N 242.319 1.114 0 40 BDAB Cc1cc(CCNC(=O)NC(C)(C)C)nn1C 245174003 YFWRUDRETMIVTG-UHFFFAOYSA-N 238.335 1.369 0 40 BDAB CC(C)=CCn1ccn2nccc2c1=O 1888843893 UVSXBQAAFYSSJN-UHFFFAOYSA-N 203.245 1.462 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N1CCc2cc(C(=O)O)ccc21 13448992 VHWQJLNKTOVFNF-KWQFWETISA-N 245.278 1.930 0 40 BDAB CCNCc1ccc(OCCOC)cc1 19738116 BADKLZNPHWWBAT-UHFFFAOYSA-N 209.289 1.821 0 40 BDAB COC(=O)c1ccc(-c2cnn(C)c2)cc1 205147583 AYVISORZITVNCW-UHFFFAOYSA-N 216.240 1.874 0 40 BDAB CC[C@@H](C)NC(=O)Cc1ccccc1N 20155685 VLALGFOAMPESEF-SECBINFHSA-N 206.289 1.726 0 40 BDAB O=C(Nc1ccon1)[C@@H]1CCc2[nH]cnc2C1 225510180 SHEKNRYQGOXUHZ-SSDOTTSWSA-N 232.243 1.141 0 40 BDAB O=C(CCC[N+](=O)[O-])OCc1ccccc1 140377026 VJHWVTIKNVSZRC-UHFFFAOYSA-N 223.228 1.787 0 40 BDAB O=C(/C=C/c1ccccc1)N1CCOC1=O 40602 MZFIOCKXBSMAKY-VOTSOKGWSA-N 217.224 1.679 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)[C@H]1CC=CCC1 40488631 ZYPQFQFPTOBRQS-LBPRGKRZSA-N 233.315 1.735 0 40 BDAB CN(C)C(C)(C)CNC(=O)CCc1ccco1 40654620 KAEHQNFXANGQPC-UHFFFAOYSA-N 238.331 1.669 0 40 BDAB CCOC(=O)[C@H]1CCc2ccccc2O1 21298756 PSOZUQKKUGXCEN-LLVKDONJSA-N 206.241 1.943 0 40 BDAB in-vitro COc1ccc(CN2CCNC[C@H]2C)cc1 41234317 DPAUGIAIJRNLHM-LLVKDONJSA-N 220.316 1.489 0 40 BDAB CN(Cc1cccnc1)C(=O)C1CCC1 32967313 HAKOWFBKVUQPPR-UHFFFAOYSA-N 204.273 1.840 0 40 BDAB CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 42534 XBUTVRGGAPLSNZ-UHFFFAOYSA-N 238.312 1.684 0 40 BDAB COc1cccc(NS(C)(=O)=O)c1 387319 SIDNNIWJYGJTCH-UHFFFAOYSA-N 201.247 1.067 0 40 BDAB CCCc1nnc(NC(=O)[C@H]2CCCO2)s1 815626 BWJKCFXHAWOQFE-SSDOTTSWSA-N 241.316 1.608 0 40 BDAB CC[C@H](C)C(=O)OC[C@@H]1CCCN1C(N)=O 78803592 CKFUTLLWUXKGOW-IUCAKERBSA-N 228.292 1.119 0 40 BDAB O=c1cc(Cl)c(=O)n(-c2ccccc2)[nH]1 1566887 YCPIRMGJYIWVBI-UHFFFAOYSA-N 222.631 1.179 0 40 BDAB COCCOC(=O)COc1ccc(OC)cc1 1677849 QHNBDLAEEPTVRX-UHFFFAOYSA-N 240.255 1.264 0 40 BDAB Cc1cc(=O)n(-c2ccc(F)cc2)n1C 1706192 DPSOQADTQNTSSG-UHFFFAOYSA-N 206.220 1.624 0 40 BDAB S=C(Cc1ccccc1)n1cncn1 3163332 YAPAVIJPNKWXQK-UHFFFAOYSA-N 203.270 1.696 0 40 BDAB CNS(=O)(=O)c1ccc(Cl)cc1F 7374474 JCJLFJWQQBWBLH-UHFFFAOYSA-N 223.656 1.387 0 40 BDAB COc1cc2cc(C(N)=O)n(C)c2cc1OC 8416948 ODQCMCHQBJVDFW-UHFFFAOYSA-N 234.255 1.294 0 40 BDAB COc1cc(Cl)c(CO)cc1OC 8727899 HTFJSFVZMUOTSK-UHFFFAOYSA-N 202.637 1.850 0 40 BDAB N[C@@H]1CCN(C(=O)[C@H]2CCOc3ccccc32)C1 107225551 DFKBAINOVFULJR-PWSUYJOCSA-N 246.310 1.112 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccon1 102328496 JMLJCGDCEVJQQD-MFDQJXRNSA-N 248.238 1.136 0 40 BDAB Cc1occc1C(=O)N1CC[C@@H](C(=O)O)C1 62117314 WQSRAYVUBKAWLZ-MRVPVSSYSA-N 223.228 1.135 0 40 BDAB CNC1CCN(Cc2cc(C)no2)CC1 44994929 BVTZFWJWIKKVFZ-UHFFFAOYSA-N 209.293 1.167 0 40 BDAB in-vitro CCONC(=O)C1(c2ccc(F)cc2)CC1 58647754 AAMKJRPYGCIMDS-UHFFFAOYSA-N 223.247 1.925 0 40 BDAB C[C@@H](OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C 54962066 PPDIUNOGUIAFLV-RKDXNWHRSA-N 231.336 1.859 0 40 BDAB C[C@@H]1CN(C(=O)c2cccs2)[C@H](C)CO1 45446169 RPDRWXAKQVOIJE-RKDXNWHRSA-N 225.313 1.998 0 40 BDAB CCc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)cc1 57956244 BXELZOKBJRIZON-YPMHNXCESA-N 247.294 1.853 0 40 BDAB O=C(O)c1cnnn1-c1cccc(F)c1 36917430 ARFREYRUAGJAID-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB in-vitro N[C@@H](CCCCOCc1ccccc1)C(=O)O 2509856 RPGCAWCHHYWJIF-LBPRGKRZSA-N 237.299 1.785 0 40 BDAB in-vitro Cc1c(C(=O)NCc2cccnc2)cnn1C 29899850 FJUJSEILDIRPJB-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB CCC(C)(C)NC(=O)CN1CCSCC1 61283407 KFVCEJLFZLXXQA-UHFFFAOYSA-N 230.377 1.340 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1ccccc1 13021323 OTOKCWIAHIPJCM-QMMMGPOBSA-N 206.245 1.150 0 40 BDAB C[C@@]1(C(=O)O)CCN(C(=O)c2ccco2)C1 62912636 HEVRXCAEZQDESV-LLVKDONJSA-N 223.228 1.216 0 40 BDAB CN(C)CCNC(=O)[C@@H]1CCc2ccccc2N1 19517651 IGBMADMPTFCCGH-ZDUSSCGKSA-N 247.342 1.091 0 40 BDAB in-vitro CON(C)C(=O)c1ccc2ccccc2n1 39384763 AWUFWOJPLFJOTJ-UHFFFAOYSA-N 216.240 1.868 0 40 BDAB CCOC(=O)[C@@H](C)[C@@H](O)C(F)(F)F 4255797 MFRIOKNLYRUYHP-CRCLSJGQSA-N 200.156 1.109 0 40 BDAB O=C(Nc1ccn[nH]1)[C@H]1CC=CC[C@H]1C(=O)O 13961033 JQHJVZCWANCGBW-JGVFFNPUSA-N 235.243 1.015 0 40 BDAB CCc1ccc([C@H](C)NS(C)(=O)=O)cc1 14219152 OWGOHILPMNLFMI-VIFPVBQESA-N 227.329 1.859 0 40 BDAB CCc1c(C)nn2c(C)cc(C(=O)O)nc12 84487642 ATGWUDKXBHBMHK-UHFFFAOYSA-N 219.244 1.607 0 40 BDAB Cc1ccc(Cn2cccc(C(=O)O)c2=O)o1 69287944 YEGCJQWIQVPBDC-UHFFFAOYSA-N 233.223 1.496 0 40 BDAB Cc1ccc2c(c1)[C@H](O)CCCS2(=O)=O 8754951 ATXCOEMGBKEFOQ-SNVBAGLBSA-N 226.297 1.596 0 40 BDAB CC(C)c1noc([C@@H](C)SC[C@H](O)CO)n1 95407569 GRDNQHIXKJZALY-HTQZYQBOSA-N 246.332 1.340 0 40 BDAB Cc1occc1C(=O)N1CCCC[C@H]1[C@@H](C)O 97046416 YTKWOMLEHKQUNW-SKDRFNHKSA-N 237.299 1.964 0 40 BDAB Cc1c(NC(=O)Cc2ccccc2)cnn1C 28575043 KILKIGBCOQJIKO-UHFFFAOYSA-N 229.283 1.910 0 40 BDAB Nc1cccnc1N1C[C@@H](C(F)(F)F)OC1=O 74942710 IXFZGYGANBMQJA-LURJTMIESA-N 247.176 1.551 0 40 BDAB in-vitro COC(=O)NCCc1ccc2c(c1)OCCO2 75000469 VLNVATYHUOKTPN-UHFFFAOYSA-N 237.255 1.356 0 40 BDAB CC1(C)CCC(Nc2ccc(C(N)=O)nn2)CC1 75054395 GNHGWIXKFIDKNW-UHFFFAOYSA-N 248.330 1.956 0 40 BDAB C[C@H](O)CCN(C)c1ncnc2ccc(F)cc12 76064109 DJJYDFGAAVPKSM-VIFPVBQESA-N 249.289 1.976 0 40 BDAB COc1ccc(Nc2nc(N)cc(N)n2)cc1 20153940 ZXHVFCQETMXVSN-UHFFFAOYSA-N 231.259 1.393 0 40 BDAB Cn1nnc2cc(NC(=O)N3CCCC3)ccc21 409128907 SVOLBKPPOBNMJA-UHFFFAOYSA-N 245.286 1.596 0 40 BDAB CC(C)n1cc(NCc2ccnn2C)cn1 61682909 YIYAPSLNWLVAKD-UHFFFAOYSA-N 219.292 1.810 0 40 BDAB OCc1cn(-c2cc(F)ccc2F)nn1 52220970 YKUOEUNJFMLZHV-UHFFFAOYSA-N 211.171 1.038 0 40 BDAB N[C@H](Cc1coc2ccccc12)C(=O)O 38192604 IIQKYWMOMQWBER-SECBINFHSA-N 205.213 1.387 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCCN1Cc1cnn(C)c1 72357313 LQJLNIANDVHJMO-LBPRGKRZSA-N 245.330 1.789 0 40 BDAB Nc1n[nH]c(C2CC2)c1-c1cccnc1 77296805 OAHAUSLJEQDUOI-UHFFFAOYSA-N 200.245 1.931 0 40 BDAB Cc1ccc(C(=O)NC[C@H]2CCOC2)c(C)n1 34894188 VTUOOQVVXAGJBR-LLVKDONJSA-N 234.299 1.465 0 40 BDAB c1cc([C@H]2CCCCN2Cc2ncc[nH]2)ncn1 72382063 QRBUXWPTDWBFTJ-GFCCVEGCSA-N 243.314 1.927 0 40 BDAB O=C(O)Cc1nn(CC(F)(F)F)cc1Cl 72209700 KEVMSQXLVYLHSL-UHFFFAOYSA-N 242.584 1.726 0 40 BDAB CC(C)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 79419458 SJWCBRSIHPELSO-SRVKXCTJSA-N 241.379 1.101 0 40 BDAB Cc1nnc(CCC(=O)N2CCC(C)CC2)o1 41193178 OJFYHUJFAOYFTB-UHFFFAOYSA-N 237.303 1.569 0 40 BDAB Cc1ccnc([C@H]2CCN(c3cnccn3)C2)n1 72381632 VVOBNPLWRTXMSD-NSHDSACASA-N 241.298 1.569 0 40 BDAB Clc1nc(N2CCOCC2)c2cc[nH]c2n1 71256283 ZDAFERBEWASSAV-UHFFFAOYSA-N 238.678 1.448 0 40 BDAB O=C(CC1CC1)N=c1cc([C@H]2CCCO2)[nH][nH]1 526959043 CFKXJEROMFPQFY-SNVBAGLBSA-N 235.287 1.422 0 40 BDAB Cc1cc(F)ccc1-n1cc(C(C)(C)O)nn1 132566596 AGNRBSBYJIADKN-UHFFFAOYSA-N 235.262 1.942 0 40 BDAB c1ccc(CN2CCNC[C@@H]2C2CC2)cc1 82927070 BFDFGYKRCQWEQH-CQSZACIVSA-N 216.328 1.870 0 40 BDAB CC(C)(C)[C@@]12CN(C(=O)O)CC[C@@H]1NCCO2 228973509 BPMJMYNXVPSJIZ-JOYOIKCWSA-N 242.319 1.143 0 40 BDAB CCOC(=O)c1cc(Br)c[n+]([O-])c1 49002079 YHVZWNYKNZDWRU-UHFFFAOYSA-N 246.060 1.259 0 40 BDAB Cc1ccc(N2CC[C@H](N)C2=O)cc1C 49647803 GGXJUXAAMOAVPF-NSHDSACASA-N 204.273 1.367 0 40 BDAB COc1ccc(C(=O)OCC2CCNCC2)cc1 42768875 JOMPYLCFHNFGCH-UHFFFAOYSA-N 249.310 1.852 0 40 BDAB NNC(c1ccc(O)cc1)c1ccc(O)cc1 199547274 SYIBKSZZHKYHOA-UHFFFAOYSA-N 230.267 1.651 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)c1cccc(N)c1 96518011 UKLORXROYRXPNV-QMMMGPOBSA-N 241.312 1.275 0 40 BDAB C[C@](Cl)([C@H](O)c1ccccc1)S(C)(=O)=O 96520217 XQHIGWANRXQGCW-NXEZZACHSA-N 248.731 1.720 0 40 BDAB C[C@]12C[C@H](NC(=O)N1)c1cc(C(=O)O)ccc1O2 96530405 HJONTMWHVXYSNH-UFBFGSQYSA-N 248.238 1.237 0 40 BDAB Cc1ccsc1[C@@H]1NC(=N)NC(=S)N1 95194695 SRNIXGJTHXPWDA-ZCFIWIBFSA-N 226.330 1.057 0 40 BDAB CN1CCN(C[C@@H]2CCOC2)Cc2cccnc21 96198816 CSYFYGNWCSOHCY-LBPRGKRZSA-N 247.342 1.370 0 40 BDAB CCn1nccc1NC(=O)c1cc(F)c[nH]1 335965952 GMCIYLMNOMAQEC-UHFFFAOYSA-N 222.223 1.623 0 40 BDAB C[C@H]1CCC[C@@H](C(=O)NCc2cccc(=O)[nH]2)C1 95992225 YNPYQZVVURVQQJ-WDEREUQCSA-N 248.326 1.817 0 40 BDAB O=S(=O)(c1cc(F)cc(F)c1)C(F)F 604221698 WOIGJNOMJABLTE-UHFFFAOYSA-N 228.166 1.961 0 40 BDAB Cc1cc(Cl)nc([C@@H]2CNCCO2)c1 520788858 IVPXJNBPAWCPPE-VIFPVBQESA-N 212.680 1.704 0 40 BDAB Cc1nc(C(=O)N2C[C@@H]3CCC[C@H]3C2)co1 681553374 AZOHTVJFRHITCZ-UWVGGRQHSA-N 220.272 1.855 0 40 BDAB O=C([C@H]1CCCN1)N1CCc2cc(F)ccc2C1 83886289 AGAGVLJELHHTMP-CYBMUJFWSA-N 248.301 1.462 0 40 BDAB COc1cccc(-c2nc(C)c(CN)c(=O)[nH]2)c1 84557181 WTYSZTBSEZKDQQ-UHFFFAOYSA-N 245.282 1.213 0 40 BDAB CC(C)CO[C@@H](C)C(=O)NCc1cccnc1 42377380 CZXVVAWXKPSQFU-NSHDSACASA-N 236.315 1.759 0 40 BDAB c1ccc(COC[C@H]2CCNCCO2)cc1 409431425 JYXLFEXQZKLJEH-CYBMUJFWSA-N 221.300 1.582 0 40 BDAB Cc1cnc(CN2CCCC[C@H]2CCO)cn1 69249728 QJNDXDPFKBQFHP-ZDUSSCGKSA-N 235.331 1.522 0 40 BDAB COC(=O)C1(NC(=O)c2cccc(C)c2C)CC1 95980209 PLMFHHZKNPMYPL-UHFFFAOYSA-N 247.294 1.739 0 40 BDAB CCOC(=O)C(=O)[C@H]1CCC=C(OCC)C1=O 114026724 CEAKAIYDERWAJF-QMMMGPOBSA-N 240.255 1.018 0 40 BDAB CNCc1cccc(-c2nc(C)no2)c1 12370392 FWMVARCHFJQGJP-UHFFFAOYSA-N 203.245 1.764 0 40 BDAB in-vitro COc1ccc(-n2ccnc(N)c2=O)c(C)c1 1888853519 SULITVIKYMPTOD-UHFFFAOYSA-N 231.255 1.132 0 40 BDAB O=C(O)CNC(=O)/C=C/c1cccc(Cl)c1 3061108 JMICTEOKPJVEJL-SNAWJCMRSA-N 239.658 1.554 0 40 BDAB CCOCCNC1CCN(C(C)C)CC1 35151263 NIPWQHAPEGSKKY-UHFFFAOYSA-N 214.353 1.485 0 40 BDAB Cn1cc(CNCc2cc(F)cc(F)c2)cn1 12395219 RGTULZHECNZRLP-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB Cc1cccc(N[C@H]2CC(=O)N(C)C2=O)c1 12538202 UYNFFTNFSIBPJL-JTQLQIEISA-N 218.256 1.164 0 40 BDAB NNC(=S)SCC(=O)c1ccccc1 15767687 YNJJERINQXJWMG-UHFFFAOYSA-N 226.326 1.351 0 40 BDAB CC(=O)N[C@H]1CC[C@H](N(CCO)C(C)C)CC1 100178643 TXUMEMUVUAAHNB-BETUJISGSA-N 242.363 1.136 0 40 BDAB CCC/C=C/C=C/[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1C(=O)O 31157663 QNHUKXZHEMSPPA-OPFXIBELSA-N 240.299 1.341 0 40 BDAB biogenic,in-vitro C[C@H]1CN(C(=O)c2ccccn2)C[C@H](C)O1 13017843 XSFZZAGQIMTITB-UWVGGRQHSA-N 220.272 1.331 0 40 BDAB Cc1cccn2cc(Cn3ccccc3=O)nc12 248381 HXHXYDPBZTXTOJ-UHFFFAOYSA-N 239.278 1.853 0 40 BDAB CS[C@@H](C)C(=O)NCc1cccnc1 40523275 SLXNERISQOEUJD-QMMMGPOBSA-N 210.302 1.449 0 40 BDAB O=C(CC[C@H]1CCCO1)Nc1ccccn1 40079961 NPVSKWSZJIZNQK-SNVBAGLBSA-N 220.272 1.979 0 40 BDAB N[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 100647870 RLVKNSFGRHNZJI-YNEHKIRRSA-N 202.301 1.608 0 40 BDAB O=C(O)CCS(=O)(=O)c1ccc(F)cc1 104844 AUOJGJQMJQUYSP-UHFFFAOYSA-N 232.232 1.074 0 40 BDAB N[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 101611691 ZKLONSUVCHGLCQ-YYHQMBLXSA-N 236.359 1.809 0 40 BDAB C[C@@H](Oc1ccc2c(c1)CCC2)C(N)=O 32911047 LXGMNEYZCOIHGD-MRVPVSSYSA-N 205.257 1.428 0 40 BDAB COc1ccc(C(=O)N2C[C@H]3CC[C@H]2C3)nn1 102743265 NKGSJGRRBZBDTE-IUCAKERBSA-N 233.271 1.110 0 40 BDAB Cc1nnc(N2C[C@@H]3CCC[C@H](C2)C3O)s1 77225168 WNKZBVBYZXEGNM-ULKQDVFKSA-N 239.344 1.444 0 40 BDAB O=C(Oc1cccnc1)c1cccnc1 241589 QXVQHBUZTSAQJB-UHFFFAOYSA-N 200.197 1.696 0 40 BDAB biogenic COCCOCCN1CCc2ccccc2CC1 79437098 JEQBQWSJUZJOLK-UHFFFAOYSA-N 249.354 1.750 0 40 BDAB CC(=O)Nc1ccc(OC[C@H]2CCNC2)cc1 42773019 MVDOCXMYBDMFPC-NSHDSACASA-N 234.299 1.633 0 40 BDAB CCOC(=O)C[C@@](C)(O)n1nnc2ccccc21 3159440 GBBTTXWWWQGPLD-GFCCVEGCSA-N 249.270 1.050 0 40 BDAB COc1ccc(C(N)=O)cc1NC(=O)NC1CC1 42933100 OBPWMBSGQUJPLT-UHFFFAOYSA-N 249.270 1.078 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccoc1 24991294 CRGNROXKJVLMOE-NSHDSACASA-N 245.282 1.821 0 40 BDAB O=C1CS(=O)(=O)CN1c1ccc(Cl)cc1 1387379 NXWDYCLIBYGMQF-UHFFFAOYSA-N 245.687 1.059 0 40 BDAB O=C(Cc1ccccc1Cl)NCCCO 35102386 UWXBNFCQYYQVPI-UHFFFAOYSA-N 227.691 1.381 0 40 BDAB CC(C)c1cc(N)n(-c2ncccn2)n1 35731033 ONCWFKYELDBOOO-UHFFFAOYSA-N 203.249 1.368 0 40 BDAB in-vitro Cc1ccc(OCC(=O)N2CCO[C@H](C)C2)cc1 36076074 BVTHCGFFXQDZKE-GFCCVEGCSA-N 249.310 1.621 0 40 BDAB CCc1nc([C@@H](C)NCC(=O)N(C)C)cs1 97374470 KUHHFLSFZMOGKL-MRVPVSSYSA-N 241.360 1.444 0 40 BDAB CC1(C)CCCC2=C1C[C@H]1C(=O)N(N)C(=O)[C@@H]1C2 84460253 OEZYZXPAGAUGSX-NXEZZACHSA-N 248.326 1.762 0 40 BDAB CN(C)C[C@@H]1CCN(C(=O)CC2CCCC2)C1 95959278 TWPDEFQXLNJHNI-ZDUSSCGKSA-N 238.375 1.977 0 40 BDAB CC(C)NC(=O)CNC(=O)/C=C/c1ccccc1 24978657 NAGHQNQTBCCCCS-CMDGGOBGSA-N 246.310 1.341 0 40 BDAB CC(=O)OCc1cc(=O)n2c(C)csc2n1 10862123 VHZDNGXOYNCGLA-UHFFFAOYSA-N 238.268 1.128 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1 2576616 SFAIJGZFZQBGLO-MNOVXSKESA-N 239.702 1.816 0 40 BDAB CCOc1cccc(/C=C/C(=O)O)c1O 2504915 OOGRBIGZYJCACP-VOTSOKGWSA-N 208.213 1.889 0 40 BDAB CCCNS(=O)(=O)c1c(F)cccc1F 37022083 FPEJJLJSIYAQPY-UHFFFAOYSA-N 235.255 1.653 0 40 BDAB CCOC(=O)c1cn(C)c(=O)c(C)c1Cl 21993462 LRPZMBUONONUPF-UHFFFAOYSA-N 229.663 1.524 0 40 BDAB Cc1nc(CC(=O)NC[C@@H]2CCCO2)cs1 48416235 BOHFKONPIURKJK-JTQLQIEISA-N 240.328 1.289 0 40 BDAB NC(=O)c1c[nH]nc1Nc1ccc(F)cc1F 67172690 KBJHQQWWABBJFO-UHFFFAOYSA-N 238.197 1.530 0 40 BDAB COC(=O)c1nc2cc(C)ccn2c1C 66345990 BIOPJLXVBDTGOE-UHFFFAOYSA-N 204.229 1.738 0 40 BDAB COc1ccc(CC(=O)N2CCC(O)CC2)cc1 12973889 SLCUGXCHXOHZBO-UHFFFAOYSA-N 249.310 1.221 0 40 BDAB Cc1ccc(CNC(=O)c2ccccn2)cn1 48600164 KALVFGYOVLWGAP-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB CC1(C)Cc2cccc(OCC(N)=O)c2O1 5295793 LHCDNSJOBCISSG-UHFFFAOYSA-N 221.256 1.264 0 40 BDAB Cc1ccc(CNC(=O)c2cnn(C)c2C)cc1 14071529 UTHKOZHEAPKPRV-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB CC(C)C[C@@H](NC(=O)NC(C)C)C(=O)O 6563852 CMROOTICCXFKRT-MRVPVSSYSA-N 216.281 1.193 0 40 BDAB CCOc1cccc2cc(C(N)=S)c(=N)oc12 4793422 PCGDBSIFUSNVRD-UHFFFAOYSA-N 248.307 1.945 0 40 BDAB CCOC(=O)[C@]1(C(C)=O)CN1c1ccccc1 4817432 TUCILQACRXAVCX-KWCCSABGSA-N 233.267 1.398 0 40 BDAB C[C@H]1CC[C@@H](CO)CN1Cc1cccn1C 93739042 FOXILAUISDUQKS-NWDGAFQWSA-N 222.332 1.618 0 40 BDAB C[C@@H](O)CNCc1ccc(Br)cc1 5912728 IHROTJHEXIOMFJ-MRVPVSSYSA-N 244.132 1.920 0 40 BDAB CC(C)CCOCCn1cnnc1[S@@](C)=O 71899933 UDRBXJYLVZWEBI-INIZCTEOSA-N 245.348 1.078 0 40 BDAB C[C@@H](N)[C@@H]1CCCN(C(=O)c2cccn2C)C1 70172939 SXDZAKUAADSFSB-GHMZBOCLSA-N 235.331 1.225 0 40 BDAB Cc1csc(NC(=O)c2ccc[nH]c2=O)n1 17111398 YOHLKVNOKZZMGG-UHFFFAOYSA-N 235.268 1.392 0 40 BDAB COc1ccc(-c2n[nH]c([C@@H](C)N)n2)cc1 61843971 ZABUVSRNJDAUSV-SSDOTTSWSA-N 218.260 1.500 0 40 BDAB COCCCSc1ncnc2nc[nH]c12 71910977 NBNYLAMTUSWZEU-UHFFFAOYSA-N 224.289 1.482 0 40 BDAB CCc1ccc(CCN(C)CCC(=O)NC)cc1 71909007 IYZOVOZQMCTHFJ-UHFFFAOYSA-N 248.370 1.859 0 40 BDAB O=c1[nH]nc(SC[C@H]2CCCO2)n1C1CC1 8504476 YESJEVCENALOHW-MRVPVSSYSA-N 241.316 1.177 0 40 BDAB CC(=O)c1c[nH]c(C(=O)N[C@H](C)C2CC2)c1 9835461 HNCKVHAGJKOZKD-SSDOTTSWSA-N 220.272 1.746 0 40 BDAB CN1CCCN(C(=O)c2cc(C3CC3)on2)CC1 73542587 PAAPTEADZZMLSS-UHFFFAOYSA-N 249.314 1.330 0 40 BDAB COC(=O)[C@@H]1CCCCN1C1CCCC1 97054156 BOPFMTGEJBATKF-NSHDSACASA-N 211.305 1.957 0 40 BDAB in-vitro COc1ccc(N[C@@H]2CCOC2)c(C)n1 95991702 LLRGGITXWRSEER-SECBINFHSA-N 208.261 1.599 0 40 BDAB C[C@H](CC1CCCC1)C(=O)N1CCNC(=O)C1 74686531 QNBPTDSJZCOYAX-SNVBAGLBSA-N 238.331 1.161 0 40 BDAB c1ncn2c1CNC[C@H](COCC1CC1)C2 306139138 SQFNGOOMQCECFI-NSHDSACASA-N 221.304 1.029 0 40 BDAB Cc1ccc(-n2cc(CCO)nn2)cc1C 52221315 ZDRYTXSMOGUNKZ-UHFFFAOYSA-N 217.272 1.419 0 40 BDAB CNCc1cnc(Br)c(C)c1 72221927 ADTYVXXCFPOBAQ-UHFFFAOYSA-N 215.094 1.872 0 40 BDAB O=C(O)[C@@H]1CC[C@@H]2[C@@H](C[C@@H]3CCCN32)C1 216526685 LMMIQQXNABPYTE-CHWFTXMASA-N 209.289 1.724 0 40 BDAB CC(C)[C@H](N)C(=O)N[C@@H](C)c1nccs1 70732428 PDBJNJJEDKSRQO-YUMQZZPRSA-N 227.333 1.304 0 40 BDAB CN1C(=O)CCc2cc(OCC(=O)O)ccc21 218784487 KDKBJMRKXAEOTO-UHFFFAOYSA-N 235.239 1.059 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)CNC2CC2)C1 37390167 VRDNUIRHGMZADW-NXEZZACHSA-N 210.321 1.243 0 40 BDAB OCCc1ccc(N2CCCCCC2)nc1 72225482 VIERANPUTRHGFF-UHFFFAOYSA-N 220.316 1.997 0 40 BDAB CN(C)C(=O)CCOC(=O)c1ccc(F)cc1 78442627 RUWAWRQTVPKCIO-UHFFFAOYSA-N 239.246 1.461 0 40 BDAB Cc1cnc(N2CCCC[C@H]2CO)nc1Cl 72203243 AWPUPWPJMRJUSD-VIFPVBQESA-N 241.722 1.790 0 40 BDAB CNC(=O)c1ccc(N2CCCCC2)c(N)c1 72190854 XXPHBOKGYYAKTI-UHFFFAOYSA-N 233.315 1.619 0 40 BDAB CC(C)[C@H]1c2cccn2CCN1S(C)(=O)=O 72368704 KAZLBZWSQDZLQH-NSHDSACASA-N 242.344 1.460 0 40 BDAB O=C(O)C1CCN(C2CCC(O)CC2)CC1 40447966 VVTBIWLWIRGSPK-UHFFFAOYSA-N 227.304 1.087 0 40 BDAB CO[C@H](Cc1ccccc1Cl)C(=O)O 220986800 UYZNQRAYAYYKKF-SECBINFHSA-N 214.648 1.982 0 40 BDAB Cc1ccccc1[C@H]1NC(=O)NC2=C1C(=O)OC2 45918699 GMYKFQBMQXEWIU-LLVKDONJSA-N 244.250 1.160 0 40 BDAB Cc1cccn(CCO[C@H]2CCCCO2)c1=O 192839002 SOPNQLQTNDAOAJ-LBPRGKRZSA-N 237.299 1.700 0 40 BDAB Cc1nc2cc(NC(=O)N(C)C)ccc2n1C 82351337 OVXHXHLAKBQXQZ-UHFFFAOYSA-N 232.287 1.975 0 40 BDAB Cc1ncc(Cn2ncccc2=O)s1 195418550 ZADSRIKRLIOIJU-UHFFFAOYSA-N 207.258 1.057 0 40 BDAB CCc1nc[nH]c(=O)c1Br 85448840 WGVMEMBSMKNUDN-UHFFFAOYSA-N 203.039 1.095 0 40 BDAB C[C@H]1C[C@@H](C)CN(c2nsnc2O)C1 85394978 WCDKXCPBKRQGAK-KNVOCYPGSA-N 213.306 1.726 0 40 BDAB CCCCOC(=O)C1CCN(C(=O)O)CC1 228975253 BUHYDKSZZPSGTE-UHFFFAOYSA-N 229.276 1.720 0 40 BDAB Cc1nc2cccc(Br)c2c(=O)[nH]1 95930249 ILRFUSPBOWEAQY-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB CCN(Cc1cnn(CC)c1)C[C@H](N)C(C)C 96523747 XLFJKZMXUIHBMS-ZDUSSCGKSA-N 238.379 1.708 0 40 BDAB COc1ccc2c(Cl)nc(N)nc2c1 95725481 ZCBJQSUGBIQFHK-UHFFFAOYSA-N 209.636 1.874 0 40 BDAB Cc1nc(OCC(F)F)cc(C(=O)O)n1 96524190 DIGNCNVKMKTAKX-UHFFFAOYSA-N 218.159 1.127 0 40 BDAB O=Cc1cnc(F)c(Br)c1 95917855 LSTYPVHVJMKBCW-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB CC(C(=O)N[C@@H]1C=C[C@H](CO)C1)=C1CCCC1 95445627 WSZVNLMVOXNAMN-WCQYABFASA-N 235.327 1.930 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1cccc(F)c1 96524836 YVPJRVCTYOFYEN-KCJUWKMLSA-N 245.319 1.649 0 40 BDAB CC[C@@H](CO)N1CCN(c2cccc(C)n2)CC1 97096510 XWTNTHCFTSJZBF-ZDUSSCGKSA-N 249.358 1.283 0 40 BDAB CCOc1nn(C)cc1Br 146869581 BYNXGFGKCPZBOL-UHFFFAOYSA-N 205.055 1.581 0 40 BDAB COc1ccnc(O[C@@H]2CCCNC2)c1 95483694 ZKDDPJHDPZSNEH-SNVBAGLBSA-N 208.261 1.221 0 40 BDAB CCOc1ccc(C)cc1CNCC(=O)O 95094928 APDGBICBOKPSNH-UHFFFAOYSA-N 223.272 1.568 0 40 BDAB COC(=O)CCCn1nccc1Br 95094227 NUHBMXXPDCIHKE-UHFFFAOYSA-N 247.092 1.599 0 40 BDAB CCOc1cc(C(=O)N2CCCC2)ncn1 245053585 PBRSSKDRIQAGBI-UHFFFAOYSA-N 221.260 1.111 0 40 BDAB CCN1CC[C@@H](c2cc(O)cc(C)n2)C1 257287974 PSGNGWJSYJQNKY-SNVBAGLBSA-N 206.289 1.905 0 40 BDAB COC(=O)C[C@@H]1COc2cccc(OC)c21 260262979 KZYJDOQVKNKGNF-MRVPVSSYSA-N 222.240 1.734 0 40 BDAB CC(C)(C)c1cc(C(=O)N2CC(CF)C2)[nH]n1 390826823 QCDCWPLWXAXFFP-UHFFFAOYSA-N 239.294 1.749 0 40 BDAB O=C(NC[C@@]1(O)C=CCCC1)c1ccsc1 585146640 SCJVUMROECAGKG-GFCCVEGCSA-N 237.324 1.949 0 40 BDAB CC(C)Cn1ncc(Br)c1CO 685936309 PVJIATPFFWKLCI-UHFFFAOYSA-N 233.109 1.794 0 40 BDAB c1csc(CCNC2CCNCC2)c1 38040584 GLBXFTNDAFZXEQ-UHFFFAOYSA-N 210.346 1.632 0 40 BDAB CN(CCOCCO)Cc1ccccc1 40229300 VMCKVGNNQRSYTA-UHFFFAOYSA-N 209.289 1.127 0 40 BDAB Cc1ccc(O[C@@H](C)C(=O)N(C)C)cc1 41391827 KASAOCYAUZIGHD-JTQLQIEISA-N 207.273 1.851 0 40 BDAB COC(=O)CNCc1ccccc1Cl 95864180 WEPDHMPDYCDFON-UHFFFAOYSA-N 213.664 1.603 0 40 BDAB in-vitro C[C@H](c1ccccn1)N(C)CC(C)(CO)CO 95443004 NYCCWNBQUAENEG-LLVKDONJSA-N 238.331 1.065 0 40 BDAB N[C@H]1CC[C@H](NCc2cccnc2)CC1 100267973 ICZUYTKVOMHSDO-TXEJJXNPSA-N 205.305 1.441 0 40 BDAB c1nc(C[C@@H]2CCNC2)cc(-c2nccs2)n1 205690653 AFPVFVDFJDBHET-VIFPVBQESA-N 246.339 1.752 0 40 BDAB CO[C@@H](CCSC)CNC(=O)c1ccoc1 1888897042 SEFHHBAGXQEKGM-JTQLQIEISA-N 243.328 1.778 0 40 BDAB CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)O 5755212 IEZFPBRENQOKIS-LLVKDONJSA-N 221.256 1.127 0 40 BDAB CC[C@@H](C)[C@H](N)C(=O)NCc1ccccn1 11805473 SBCMBPWGCXAFCF-KOLCDFICSA-N 221.304 1.071 0 40 BDAB COc1ccc(-c2c(CN(C)C)noc2N)cc1 11851065 FLBFFJXFEDNXQJ-UHFFFAOYSA-N 247.298 1.994 0 40 BDAB O=C(O)c1cc2cccc(F)c2[nH]c1=O 11956221 HCIFBQSPHRTSEJ-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB C[C@@H]([C@H]1CCCN1CCC(=O)O)n1cccn1 12398713 SBSMCCQSOITJKW-WDEREUQCSA-N 237.303 1.383 0 40 BDAB COC(=O)/C=C\c1ccccc1OC(C)=O 17145563 KFIPHURDCQOVSB-FPLPWBNLSA-N 220.224 1.798 0 40 BDAB COc1cc(O)cc(OC)c1/C=C/C(=O)O 2504991 VJSBYELQQJTHAQ-ONEGZZNKSA-N 224.212 1.507 0 40 BDAB Fc1ccc(Cc2n[nH]c([C@@H]3CCCN3)n2)cc1 12114029 LGXHRKRYQMHVQJ-NSHDSACASA-N 246.289 1.959 0 40 BDAB CC[C@@H]1C[S@](=O)[C@@H]2C[C@@H](C)CC[C@H]2N1 251933545 ZMZFJYVAVJKLOM-QDWKJQELSA-N 215.362 1.674 0 40 BDAB Nc1ccccc1CN1CCSCC1 20256863 ZAEZFXZNLSFHHF-UHFFFAOYSA-N 208.330 1.818 0 40 BDAB in-vitro C[C@H](OC(=O)C=C(C1CC1)C1CC1)C(N)=O 52149218 CLJVRSCRSUVIMA-ZETCQYMHSA-N 223.272 1.150 0 40 BDAB COc1ccc(CN2C[C@H]3COC[C@@H]3C2)cc1 96054908 SLBHJOUWXGWGCR-STQMWFEESA-N 233.311 1.773 0 40 BDAB Cn1c(=O)[nH]c2ncc(-c3ccccc3)cc21 6756209 PDYMCBRGMDRAPX-UHFFFAOYSA-N 225.251 1.929 0 40 BDAB in-vitro Nc1cccc(NC(=O)[C@@H]2CCCO2)c1 20157010 XOHYPHZQAPBOPU-JTQLQIEISA-N 206.245 1.386 0 40 BDAB C[C@@H](NCc1cnn(C)c1)[C@H]1CCCO1 20208205 USQUVBMWKWWGMU-MWLCHTKSSA-N 209.293 1.077 0 40 BDAB O=C1CC(=O)[C@H](n2cncn2)[C@@H](c2ccco2)C1 100925216 LOWWLDYHIGNSOQ-BXKDBHETSA-N 245.238 1.128 0 40 BDAB CNC(=O)c1ccc(NC(=O)NC2CC2)cc1 20534922 IJLCBFKHCTYDDB-UHFFFAOYSA-N 233.271 1.330 0 40 BDAB COc1ccc([C@@H](O)[C@@H]2CCCN2)cc1 32011718 CPOJMIWZUKSHFY-NWDGAFQWSA-N 207.273 1.481 0 40 BDAB in-vitro C=CC(=O)NCCCn1cnc2ccccc21 40798792 NYCQYJBUUKHLHJ-UHFFFAOYSA-N 229.283 1.729 0 40 BDAB O=C(CSc1ccccc1)N1CCNC1=O 544200 JJGUOXNWAHEQJH-UHFFFAOYSA-N 236.296 1.331 0 40 BDAB NC(=O)CCCc1nc(-c2ccccc2)no1 2353384 UTYLJDSQQPDRLR-UHFFFAOYSA-N 231.255 1.545 0 40 BDAB Nc1cc(C(F)(F)F)ccc1N1CC[C@@H](O)C1 42783208 XOYQQINZQPJMTQ-MRVPVSSYSA-N 246.232 1.859 0 40 BDAB O=C(Cc1ccccc1)OC[C@H]1CCNC1 42768774 QIOVMJIPKJFFOD-LBPRGKRZSA-N 219.284 1.382 0 40 BDAB COCCCNC(=O)Nc1ccc(F)cc1 6640724 OHFUFRARQVDLEJ-UHFFFAOYSA-N 226.251 1.984 0 40 BDAB O=CN1CCN(C(=O)/C=C/c2ccccc2)CC1 10282644 QEVPIMPPNIMDNF-VOTSOKGWSA-N 244.294 1.000 0 40 BDAB CCOC(=O)C(=O)Nc1ccc(C)c(F)c1 37714060 UXBJCBOMHDIITG-UHFFFAOYSA-N 225.219 1.636 0 40 BDAB in-vitro CCS(=O)(=O)c1nc2ccccc2[nH]1 1440004 XIBYQDHWUOXOEU-UHFFFAOYSA-N 210.258 1.357 0 40 BDAB Cn1cc([S@](C)=O)c(=O)c2ccsc21 59219125 OBXCLAWOVRINPU-CQSZACIVSA-N 227.310 1.337 0 40 BDAB Cc1ccnc(N2CCC[C@@H]3CN(C)CC[C@H]32)n1 107526914 KFZXUQOAMHIKAQ-CHWSQXEVSA-N 246.358 1.706 0 40 BDAB NC[C@H](CO)Cc1ccccc1Br 26476810 GGAABHXLEIHHSB-MRVPVSSYSA-N 244.132 1.559 0 40 BDAB O=C(N[C@H]1CC[C@H]1C(=O)O)OCc1ccccc1 1767983 ZNRUEEQIUVKKBL-MNOVXSKESA-N 249.266 1.776 0 40 BDAB CCCNC(=O)[C@@H](C)N1CCCCCC1 44874145 VNSZUXOFFGQDGS-LLVKDONJSA-N 212.337 1.777 0 40 BDAB Cc1cc(CS(=O)(=O)c2ccccn2)on1 44946859 YCIMSQCTQOIDPQ-UHFFFAOYSA-N 238.268 1.352 0 40 BDAB Cc1cccc(OC[C@@H](O)CNCC(C)C)c1 26781812 GOLRMULURISJFO-ZDUSSCGKSA-N 237.343 1.980 0 40 BDAB CCCCN1[C@H](O)c2ccccc2S1(=O)=O 2184161 VWVMPZSWRHZOTI-LLVKDONJSA-N 241.312 1.482 0 40 BDAB CC(C)(C)OC(=O)N[C@]12CCC[C@H]1CNC2 101745779 IOJANHDPMBVRLJ-CABZTGNLSA-N 226.320 1.653 0 40 BDAB CON(C)C(=O)Cc1ccc(-n2cccn2)cc1 36398072 YNLINGXGWGXGDB-UHFFFAOYSA-N 245.282 1.435 0 40 BDAB Cc1ccc2c(c1)c(=O)ccn2CCC(N)=O 64873638 HLJIEBVYFYAYAM-UHFFFAOYSA-N 230.267 1.185 0 40 BDAB CCn1c(C)c(C(C)=O)cc(C(=O)OC)c1=O 22126495 QZWTWYBBECZRPU-UHFFFAOYSA-N 237.255 1.166 0 40 BDAB CCCN(CC)CCNC(=O)NC1CC=CC1 95414032 WDAREJDZEFDSRG-UHFFFAOYSA-N 239.363 1.736 0 40 BDAB c1ccc(N2CCN(c3cnccn3)CC2)nc1 3443091 YJUNUZINZAANKW-UHFFFAOYSA-N 241.298 1.198 0 40 BDAB CC[C@@H](NC[C@H](C)CN1CCOCC1)C(C)C 95422880 SOWNJVOVVPZNRA-UONOGXRCSA-N 242.407 1.979 0 40 BDAB CNC(=O)CSCc1noc(C(C)(C)C)n1 48680653 MJHRCASESORNMF-UHFFFAOYSA-N 243.332 1.346 0 40 BDAB CCN1CCN(c2ccc(N)c(C)c2)CC1 3888038 SEEYACQTZCXLSD-UHFFFAOYSA-N 219.332 1.719 0 40 BDAB Cc1cccnc1NC(=O)NCc1cc[nH]n1 65417786 AQAVAKUGPKNQPD-UHFFFAOYSA-N 231.259 1.435 0 40 BDAB Cc1nn(C)c(C)c1[C@H](C)NC(=O)N1CCC1 65487002 OSRSGHOGUMUMRZ-QMMMGPOBSA-N 236.319 1.513 0 40 BDAB Cc1ccc([C@@H](C)C(=O)N[C@H](C)C(N)=O)s1 84205228 IWKRAHHIQCFRLV-HTQZYQBOSA-N 240.328 1.150 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)CC(C)C)C1 5592587 ZJZVMJRILGKENK-NSHDSACASA-N 241.331 1.834 0 40 BDAB c1cc2c(cc1OCCN1CCNCC1)CCC2 19728620 JFCRYNYBXQAVRP-UHFFFAOYSA-N 246.354 1.459 0 40 BDAB Cc1nc2n(n1)C[C@H](NCc1cccs1)CC2 69952124 VTWZLESNQIKUMQ-SNVBAGLBSA-N 248.355 1.753 0 40 BDAB O=C(NCC(=O)c1cccs1)c1cnccn1 95977263 HZJGXFNIRJSGHL-UHFFFAOYSA-N 247.279 1.151 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)[C@@H]1CCC[C@@H](C)C1 95970388 OTCUXKPIRZVVSN-KXUCPTDWSA-N 227.304 1.792 0 40 BDAB Cc1cccc(OC[C@H]2CCCNC2)n1 51883188 AHRFGTRAYPGVPO-NSHDSACASA-N 206.289 1.768 0 40 BDAB O=C(O)c1cnn(C[C@H]2CCCCO2)c1 68954951 GULMLEBYAPGFCC-SECBINFHSA-N 210.233 1.150 0 40 BDAB CCOC(=O)[C@H](N)Cc1cccc(F)c1 33789038 GUJHMYPTDMVWHD-SNVBAGLBSA-N 211.236 1.259 0 40 BDAB CNc1nccnc1[C@H]1CCCN(C)C1 72381227 QKQKYMXOHYITPZ-VIFPVBQESA-N 206.293 1.328 0 40 BDAB Sc1nc2cc(-c3nn[nH]n3)ccc2o1 39389360 QKFBUCWOXFBFIB-UHFFFAOYSA-N 219.229 1.297 0 40 BDAB Nc1cccc(C[C@@H]2CNC(=O)OC2)c1 218684549 CWSUHYATWUIXBW-SECBINFHSA-N 206.245 1.167 0 40 BDAB CSc1ccc(CN[C@H](C)C(=O)O)cc1 35388794 MWBPELQOBDYQSK-MRVPVSSYSA-N 225.313 1.971 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1CO 71289214 JHCUAQXGKDRBOU-DTWKUNHWSA-N 215.293 1.672 0 40 BDAB Cn1ccc(C(=O)c2cccc(N)c2)cc1=O 218708301 GUDYWBASKWNXIQ-UHFFFAOYSA-N 228.251 1.199 0 40 BDAB C[C@@H](N(C)C(=O)c1ccc[nH]c1=O)C(C)(C)C 31408394 VIURKAAMUFNLTO-SECBINFHSA-N 236.315 1.882 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)N1CCOCC1 131036694 GUNBFPLQTLIYDK-NSHDSACASA-N 246.310 1.890 0 40 BDAB CN(C)C(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 32904168 HJSCUTKJYWNIKB-SECBINFHSA-N 236.246 1.340 0 40 BDAB OC1CCN(c2nc(Cl)cc(Cl)n2)CC1 44116769 SMRJOPQYMSJKLR-UHFFFAOYSA-N 248.113 1.745 0 40 BDAB CC(C)(C)NC(=O)N1CCSCC1 133167807 LKIGGOUJFJFKPG-UHFFFAOYSA-N 202.323 1.543 0 40 BDAB c1cnc(-c2noc(CC3CCNCC3)n2)cn1 45893435 IYJDDZKMTZNELS-UHFFFAOYSA-N 245.286 1.069 0 40 BDAB COC(=O)c1nn(C)c(N)c1-c1ccccc1 41257017 HLGFKLXMYUHXGY-UHFFFAOYSA-N 231.255 1.456 0 40 BDAB C[C@@H](N)c1nc2ncc(C(F)(F)F)cc2[nH]1 96510451 YISAOXAMHVGUAR-SCSAIBSYSA-N 230.193 1.996 0 40 BDAB COC(=O)C(C)(C)CNC1Cc2ccccc2C1 97378257 YYOQFDRGDLDFAB-UHFFFAOYSA-N 247.338 1.943 0 40 BDAB CCS[C@H]1CCC[C@@H](NS(C)(=O)=O)C1 98018499 BNMDAHWRSRTRHS-BDAKNGLRSA-N 237.390 1.600 0 40 BDAB COc1cc([C@H](C)CC(=O)O)oc(=O)c1 96295974 GXBVESSBUINHIO-ZCFIWIBFSA-N 212.201 1.227 0 40 BDAB biogenic,in-vitro COC[C@@H]1CCN(C(=O)Nc2cccnc2)C1 95399872 AFCJHNNPPBDKCF-SNVBAGLBSA-N 235.287 1.582 0 40 BDAB O=S(=O)(C1CCCCC1)[C@H]1CCNC1 95908519 PTDVVBVRCOJYLS-JTQLQIEISA-N 217.334 1.096 0 40 BDAB c1cc(N2CCCCC2)nc([C@@H]2COCCN2)n1 96218367 YQVVOLNRWJYDJN-NSHDSACASA-N 248.330 1.128 0 40 BDAB CC(C)N1CC[C@H](S[C@@H]2CCO[C@H]2C)C1=O 245316841 KUPPAURVHJWCIB-AXFHLTTASA-N 243.372 1.906 0 40 BDAB c1ccc([C@H]2CN(c3cnccn3)CCO2)nc1 257245305 IOWZXLHQMOOEEL-GFCCVEGCSA-N 242.282 1.450 0 40 BDAB Cc1cnn(C)c1CNc1cnn(CCF)c1 256051028 HKLYANALAPTJLF-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB CCOCCN1CC[C@@H](c2[nH]ncc2C)C1 257237446 HGMPXACIERJKDQ-LLVKDONJSA-N 223.320 1.544 0 40 BDAB CCN(CC)C(=O)c1nn(CC(F)F)cc1N 685936263 NLBDNBLHUMKEOM-UHFFFAOYSA-N 246.261 1.212 0 40 BDAB C[C@@H](O)c1ccc(-n2cncn2)cc1Cl 70603240 WHZYVSKVEUOIND-SSDOTTSWSA-N 223.663 1.974 0 40 BDAB in-vitro Cc1ccn2c3c(nc2c1)CC[C@@H](C(=O)O)C3 76052299 VCJGQTOXWWODCZ-SECBINFHSA-N 230.267 1.832 0 40 BDAB C[C@H](CCNC(=O)OC(C)(C)C)C(=O)O 87633057 NMXJIDPAYKUADJ-SSDOTTSWSA-N 217.265 1.622 0 40 BDAB in-vitro C[C@H](Cn1ccnc1)NC(=O)C[C@@H]1C=CCC1 42512999 VTYSRYUVPRMYMI-VXGBXAGGSA-N 233.315 1.744 0 40 BDAB N#Cc1ccc2sc(N3CCNCC3)nc2c1 141358691 MMUYULAUOMQQHQ-UHFFFAOYSA-N 244.323 1.578 0 40 BDAB c1ccc2c(CCN3CCNCC3)c[nH]c2c1 19801181 ZAJWVEMEALEQMZ-UHFFFAOYSA-N 229.327 1.616 0 40 BDAB in-vitro C[C@@H](OC(=O)/C=C/c1ccccc1)C(N)=O 6013185 RPSSIJLLDQTHMP-FCZSHJHJSA-N 219.240 1.117 0 40 BDAB N=c1c2ccccc2[nH]c(=O)n1Cc1ccco1 11919827 DTDQBAIKTGBBKU-UHFFFAOYSA-N 241.250 1.450 0 40 BDAB Cc1noc(C)c1[C@H]1CCCN1CC(=O)O 12398644 FICCVLBLJUQUMA-SECBINFHSA-N 224.260 1.513 0 40 BDAB CC/C(=C\c1ccccc1)[C@@H]1NC(=O)NC1=O 5482075 SXNCBQIKEAGDNP-UQSGXBNBSA-N 230.267 1.688 0 40 BDAB CSc1nc(N)nc(-c2ccccn2)n1 76632 MAFCMTDUOYKYOR-UHFFFAOYSA-N 219.273 1.238 0 40 BDAB in-vitro C[C@H]1C[C@H](N)CN(C(=O)OCc2ccccc2)C1 107259354 IVXCIGPEHNCVPW-AAEUAGOBSA-N 248.326 1.992 0 40 BDAB COCC(=O)Nc1ccc(OC)c(OC)c1 36310113 RHOBNYZPNMENAG-UHFFFAOYSA-N 225.244 1.289 0 40 BDAB O=C1CC[C@@H](COc2ncccc2Cl)N1 585654590 JFWLDYQFBNBVMP-ZETCQYMHSA-N 226.663 1.392 0 40 BDAB CC(=O)N1CCN(c2ccccc2C=O)CC1 20079085 KFKXHZVBHCEHSS-UHFFFAOYSA-N 232.283 1.168 0 40 BDAB in-vitro COC(=O)CNC(=O)c1ccc2ccn(C)c2c1 40283758 GSSZRXWMJQJQGZ-UHFFFAOYSA-N 246.266 1.081 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)c1cccnc1 20284525 JRQWUONIXFUCPM-SNVBAGLBSA-N 234.255 1.161 0 40 BDAB COc1ccc(CNCc2cccn2C)cn1 20520779 KBXMCAACGYJTMJ-UHFFFAOYSA-N 231.299 1.719 0 40 BDAB O=C(NC1CCCCC1)N[C@@H]1CCCC[C@@H]1O 52003244 COBUPCITNIOADZ-NEPJUHHUSA-N 240.347 1.922 0 40 BDAB CCCNC(=O)C[C@@H](C)NC(=O)c1ccccc1 32736187 NNDAWJRUFBKPLQ-LLVKDONJSA-N 248.326 1.721 0 40 BDAB CN(c1ncnc2c1cnn2C)C1CCCC1 32888255 NACMQHAXLJGQTQ-UHFFFAOYSA-N 231.303 1.742 0 40 BDAB COC(=O)c1cn(C(=O)OC(C)(C)C)c(O)n1 1857793357 ANPZJFGBXOVBTP-UHFFFAOYSA-N 242.231 1.159 0 40 BDAB NNC(=S)NCCc1ccc(Cl)cc1 100338 ZLRCVMRQYKDFAL-UHFFFAOYSA-N 229.736 1.220 0 40 BDAB COc1nc(Nc2ccccc2)nc(OC)n1 132089 IHLFNASQYBWKRW-UHFFFAOYSA-N 232.243 1.632 0 40 BDAB C[C@@H](CCO)Nc1ncnc2ccsc12 77987906 VSDFQNGRKJVMNV-ZETCQYMHSA-N 223.301 1.874 0 40 BDAB CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC 79715475 ZXITZSJZHVBMJL-IUCAKERBSA-N 231.292 1.267 0 40 BDAB CCCCCCn1cnc2c(=O)[nH]c(N)nc21 1652246 SGEBAMRXAPOEIN-UHFFFAOYSA-N 235.291 1.282 0 40 BDAB COC(=O)c1nc2ccccc2nc1C(=O)OC 1678508 KJGMTJLKKFWUBJ-UHFFFAOYSA-N 246.222 1.203 0 40 BDAB O[C@]12CCCC[C@H]1C[n+]1ccccc1C2 1704542 IXSIAVPKHQVMHL-AAEUAGOBSA-N 204.293 1.452 0 40 BDAB CC(C)(C)[C@H](NO)[C@H](O)N1CCCCC1 1704717 UXUMECWATOLKFW-ZJUUUORDSA-N 216.325 1.184 0 40 BDAB O=C1Nc2ccccc2O[C@]1(O)C(F)(F)F 2479692 QDPPYJJMUMSMIL-QMMMGPOBSA-N 233.145 1.268 0 40 BDAB Cc1noc(NC(=O)c2cc(F)cc(F)c2)n1 42702446 KCQPDHRWDVZACJ-UHFFFAOYSA-N 239.181 1.909 0 40 BDAB CCCCN(C(=O)CC)[C@@H]1CCS(=O)(=O)C1 4504298 GBRAMBBAFZIIAA-SNVBAGLBSA-N 247.360 1.212 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2)[C@H](C)C[C@@H]1O 4714324 GXJNSARMQFFFQL-WZRBSPASSA-N 233.311 1.918 0 40 BDAB Cn1c(SCCO)nc2ccccc21 8417401 AEBKPSCOIOWZQS-UHFFFAOYSA-N 208.286 1.658 0 40 BDAB Nc1ccnc(C(F)(F)F)c1C(=O)O 34924714 UKMOKFFSCVITQO-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB COC(=O)[C@@H](NC(=O)c1ccc(C)o1)C(C)C 35160930 KIUJUVKHNOLCFI-JTQLQIEISA-N 239.271 1.515 0 40 BDAB CCc1nc(NCCO)c2c(n1)c(C)nn2CC 57355569 AWIYLEWDZDWPSY-UHFFFAOYSA-N 249.318 1.121 0 40 BDAB NC[C@@H](CC(=O)N1CCCC1)c1ccccc1 57520872 YFSTYOYTUDGKTH-CYBMUJFWSA-N 232.327 1.741 0 40 BDAB C[C@H]1C[C@H](C)CC2(C1)OC(=O)CC(=O)O2 59488090 USRRSBSVAOCWMJ-YUMQZZPRSA-N 212.245 1.629 0 40 BDAB CC[C@@H]1CCCCN1Cc1nnnn1C1CC1 58505764 CLDVGHAFJUGZMG-SNVBAGLBSA-N 235.335 1.773 0 40 BDAB COC1(OC)C(c2ccccc2)=NC(C)(C)N1[O] 104053207 CZHXNBWXUHVPQE-UHFFFAOYSA-N 249.290 1.820 0 40 BDAB Cc1noc(CCCC(=O)N2CCCC2)n1 46737750 QIGFOQGTNXFHRF-UHFFFAOYSA-N 223.276 1.323 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1 13166525 DZLLPMGZWXRTEN-XVKPBYJWSA-N 219.240 1.979 0 40 BDAB in-vitro O=C(Nc1nccs1)c1csnn1 9250917 MSHCKVDAZKVCDS-UHFFFAOYSA-N 212.259 1.247 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)N1CCCC1)C(=O)O 6224183 KTOQGKOUGRAJPY-RKDXNWHRSA-N 228.292 1.291 0 40 BDAB Cc1nc2cccc(S(=O)(=O)O)c2s1 27564014 SUIXLMAPRKCFIS-UHFFFAOYSA-N 229.282 1.851 0 40 BDAB O=C(NCCNCc1ccco1)c1ccco1 4498128 ZAQOQTGSTCAQFN-UHFFFAOYSA-N 234.255 1.392 0 40 BDAB CCCN[C@H]1CCc2nc(N)sc2C1=O 65748333 ZOCPEKBIHMIJSC-LURJTMIESA-N 225.317 1.222 0 40 BDAB in-vitro CN1CCN(c2ccc3cc[nH]c3c2)CC1 71614239 WPHNRWNLNOQNQS-UHFFFAOYSA-N 215.300 1.920 0 40 BDAB Nc1nnc(SCc2ccncc2)s1 19815324 MZUMIAYZUBURDC-UHFFFAOYSA-N 224.314 1.808 0 40 BDAB O=C(c1c[nH]nn1)N1CCC[C@@H]1C1CCCCC1 71819911 LJJZOBHOAMJDPP-GFCCVEGCSA-N 248.330 1.990 0 40 BDAB COc1c[nH]c(C(=O)NC2CCCC2)cc1=O 16968368 NPEDZEGUJPUICR-UHFFFAOYSA-N 236.271 1.056 0 40 BDAB CCc1ccccc1NC(=O)CN1CCNCC1 19976722 UPAZJBWZWGMLTL-UHFFFAOYSA-N 247.342 1.093 0 40 BDAB CCN(C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 69515180 PUPWWIZRDLOWCK-VIFPVBQESA-N 242.344 1.347 0 40 BDAB CCCCN(C)S(=O)(=O)c1cccc(N)c1 19388318 VTGVFUXEOWKYOB-UHFFFAOYSA-N 242.344 1.689 0 40 BDAB in-vitro O=C(NC[C@@H]1CCC[C@@H]1O)Nc1ccccn1 72304779 GTKAPXCEXXTIBC-UWVGGRQHSA-N 235.287 1.364 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](O)C[C@@H]21 95743316 JOQARDREEYWBHS-BBBLOLIVSA-N 227.304 1.767 0 40 BDAB in-vitro OCCOc1ccc(OCc2ccon2)cc1 89127932 CQPCNEYDXXUHBQ-UHFFFAOYSA-N 235.239 1.625 0 40 BDAB COCC(=O)Nc1cc(-c2ccccc2)n[nH]1 28304949 JXGDYMNSVNGQRM-UHFFFAOYSA-N 231.255 1.662 0 40 BDAB Cc1ccc2c(c1)[C@@]1(COCCN1)CO2 306145776 PTLRHVPAZQAHCU-GFCCVEGCSA-N 205.257 1.203 0 40 BDAB CC(C)N1CCOC[C@@]2(CCCNC2)C1 306136207 PMQYJEUFNLHXIQ-GFCCVEGCSA-N 212.337 1.097 0 40 BDAB O=C(O)CC[C@@H]1Nc2ccccc2NC1=O 22215812 NCPCMBPZQYOPGK-VIFPVBQESA-N 220.228 1.284 0 40 BDAB COc1ccc([C@@H]2C[C@@]2(CN)CO)cc1 62713317 BDUWDTAIMSONOZ-NWDGAFQWSA-N 207.273 1.120 0 40 BDAB COC1(c2ccc(Br)cc2)CNC1 62712784 ZIYWFBXWBIEJMT-UHFFFAOYSA-N 242.116 1.894 0 40 BDAB C[C@H](NC(=O)c1ccccn1)[C@@H]1CCCCN1 521398761 KIIYYEIZGLYRJE-QWRGUYRKSA-N 233.315 1.342 0 40 BDAB CC(C)(C)C(=O)C[C@@]1(O)C(=O)Nc2ccccc21 3850570 JWDUMWNFXPKAJN-AWEZNQCLSA-N 247.294 1.832 0 40 BDAB biogenic COc1ccccc1CN(C(=O)[C@H](C)N)C1CC1 37816865 VBIXVNQRYMWMHX-JTQLQIEISA-N 248.326 1.533 0 40 BDAB Nc1nccc(C2CN(C(=O)C3CCCC3)C2)n1 72357222 GJPRYARMKWDTFK-UHFFFAOYSA-N 246.314 1.175 0 40 BDAB COCCN(Cc1ccccc1)C(=O)[C@@H](C)N 37798201 DKAJVLWWZPIYNX-LLVKDONJSA-N 236.315 1.009 0 40 BDAB CC(=O)N1CCC[C@@H](c2nccnc2N(C)C)C1 72187744 MQCOVECIKKJKLS-LLVKDONJSA-N 248.330 1.269 0 40 BDAB N[C@H](c1ccc(Cl)cc1)c1ncon1 36761949 ZJIAPWPWMLTBJI-MRVPVSSYSA-N 209.636 1.771 0 40 BDAB Cc1cccnc1Sc1nnc(N)s1 32647081 XDTJXHFNFCMPQY-UHFFFAOYSA-N 224.314 1.975 0 40 BDAB C[C@H]1CNCCN1c1ccc(C(=O)O)cc1 39952796 XLMMHXGFJVDFHC-VIFPVBQESA-N 220.272 1.183 0 40 BDAB Cc1nccc([C@@H]2CCN(C(=O)C(C)C)C2)n1 72383245 VCHKUJKXEJRUDK-LLVKDONJSA-N 233.315 1.757 0 40 BDAB COCCNC(=O)Nc1ccc(C(=O)O)cc1 32500474 LCCDEHBCZRUWOO-UHFFFAOYSA-N 238.243 1.153 0 40 BDAB COC(=O)CCc1ccc2nc(O)c(O)nc2c1 217766833 CTVWYFFNNSZULJ-UHFFFAOYSA-N 248.238 1.147 0 40 BDAB CC(C)(C)n1cc(CNCC(F)(F)CO)cn1 183887327 NMCAAPGPRLJNNK-UHFFFAOYSA-N 247.289 1.355 0 40 BDAB CN(C)c1cccc([C@H]2CCCN(CCO)C2)n1 72381357 SKIAAXNECISOST-LBPRGKRZSA-N 249.358 1.319 0 40 BDAB O=Cc1cc(Br)cnc1C(=O)O 222121886 KZLKJZJGDNFDOI-UHFFFAOYSA-N 230.017 1.355 0 40 BDAB Cc1ccc(-n2nc(C(N)=O)c3c2CCC3)cc1 45883203 LOWYLIVPGYJWDK-UHFFFAOYSA-N 241.294 1.768 0 40 BDAB COC(=O)[C@H]1CN([C@H]2C=CCCC2)C[C@@H](C)O1 89496864 JQUOXGJBBYPQAR-GRYCIOLGSA-N 239.315 1.357 0 40 BDAB CSc1ncc2c(n1)CC[C@@H](C(=O)O)C2 84249260 NOWLDVQDBQMKND-ZCFIWIBFSA-N 224.285 1.388 0 40 BDAB NC(=O)c1cc(N)c(Cl)c(Cl)c1 40292749 ZRPVLYGQGBCYEA-UHFFFAOYSA-N 205.044 1.675 0 40 BDAB Nc1nnc(-c2ccc3ncsc3c2)o1 48981030 DGMCICXHETUOSI-UHFFFAOYSA-N 218.241 1.929 0 40 BDAB Nc1nc2ccc(SCCO)cc2s1 45946559 VKVXZWPNTANEER-UHFFFAOYSA-N 226.326 1.963 0 40 BDAB O=C(C[C@H]1C=CCC1)N[C@@H]1CCCCNC1=O 40521571 IQIZMFVUJNYJRT-WDEREUQCSA-N 236.315 1.128 0 40 BDAB O=C1c2cc(Cl)ccc2O[C@]2(C(=O)O)C[C@H]12 85392657 LHXHNRKGTMLANW-RDDDGLTNSA-N 238.626 1.758 0 40 BDAB CCOC(=O)c1nnc2cc(N)ccc2c1O 225743744 RSRAJSPDMRCIGZ-UHFFFAOYSA-N 233.227 1.094 0 40 BDAB COc1ccc(NC(=O)c2cnco2)cc1OC 82332366 IIWBPVJYIJDSTR-UHFFFAOYSA-N 248.238 1.944 0 40 BDAB O=C(Nc1ccccc1O)[C@@H]1CCCCCN1 81002233 YJIXFTJQVCPRSK-NSHDSACASA-N 234.299 1.863 0 40 BDAB Cc1cccc2[nH]cc([C@H](N)CC(=O)O)c12 82980265 JYVBTFFBVCOEPO-SECBINFHSA-N 218.256 1.951 0 40 BDAB CC(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 199776983 HRCSTVIOTLPKHK-NSHDSACASA-N 203.241 1.493 0 40 BDAB CC(=O)Nc1cc(O)c(C(C)=O)cc1N 238077192 NORGNVLDDWZCFQ-UHFFFAOYSA-N 208.217 1.135 0 40 BDAB O=c1[nH]cnc2c1[C@H](c1ccccc1)CN2 96517538 OJSFVBWGFCMEOY-VIFPVBQESA-N 213.240 1.327 0 40 BDAB Cc1ccccc1N1CC[C@@H](OCC(=O)O)C1 96528350 IKBJFJXTHRGVDJ-LLVKDONJSA-N 235.283 1.675 0 40 BDAB CCOCC(=O)O[C@H]1CCCC[C@@H]1OC 97404858 YJVTYEYSMBVISD-UWVGGRQHSA-N 216.277 1.524 0 40 BDAB CCCNC(=O)c1cc([C@H]2CCCN2C)ccn1 257323422 WKCBBIIVWBMWEH-CYBMUJFWSA-N 247.342 1.988 0 40 BDAB Cc1c(NCc2ccn(C)n2)cnn1CCF 256053763 SSSPDBBMPXHNQC-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB Cc1nccc([C@@H]2CCCN2Cc2cc[nH]n2)n1 257307792 TUDUOXOMMSRQGF-ZDUSSCGKSA-N 243.314 1.845 0 40 BDAB Cc1ccc(=O)n(Cc2ccccc2F)n1 67746567 CQPZXOTUTMVYEW-UHFFFAOYSA-N 218.231 1.739 0 40 BDAB CNC[C@H](O)c1cccc(O)c1Br 77284964 HXZDJJDNNIKGPS-QMMMGPOBSA-N 246.104 1.408 0 40 BDAB in-vitro COc1ccc(F)cc1C(=O)N[C@H](C)CCO 95441493 PLJPMCIAQAWKPG-MRVPVSSYSA-N 241.262 1.335 0 40 BDAB O[C@H]1COC[C@@H]1NC1CC(c2ccccc2)C1 195558918 BJWQSQIUOIJNNJ-HOAMVYINSA-N 233.311 1.282 0 40 BDAB CCC[C@@H](C)CC(=O)N(C)[C@H](C)C(=O)O 95424696 NLTQJHQUWJTMRY-RKDXNWHRSA-N 215.293 1.744 0 40 BDAB C[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 18166855 XYGODKUTURWIHD-ZETCQYMHSA-N 233.223 1.284 0 40 BDAB O=C1Nc2ccccc2[C@@]1(O)C(F)(F)F 2159469 GDDKVRXIZHLJJU-QMMMGPOBSA-N 217.146 1.389 0 40 BDAB CCCCN(C)C[C@@H](C)NC1CSC1 308721115 DEPPXFSDRBOLSO-SNVBAGLBSA-N 216.394 1.812 0 40 BDAB C[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O 3792809 HNIULCDUASSKOM-RQJHMYQMSA-N 246.288 1.113 0 40 BDAB in-vitro C[C@H](CNC(=O)CCC(=O)O)c1ccccc1 35135227 UAXZSIMNOVCNAW-SNVBAGLBSA-N 235.283 1.771 0 40 BDAB Cc1nccn1[C@H](C(=O)O)c1ccccc1 13483669 YFYZIRGMDHGXCD-NSHDSACASA-N 216.240 1.866 0 40 BDAB CC(=O)Oc1ccc(C)cc1OC(C)=O 14590428 AOPKLCBVSXXATF-UHFFFAOYSA-N 208.213 1.846 0 40 BDAB O[C@@H](Nc1ncccn1)C(Cl)(Cl)Cl 16956313 KSQYNCJTIZWHFO-SCSAIBSYSA-N 242.493 1.577 0 40 BDAB CCCCc1c(O)nc2ncccn2c1=O 16970317 KHIRYGQWTSOVRA-UHFFFAOYSA-N 219.244 1.138 0 40 BDAB COc1ccccc1NC(=O)C1CCNCC1 19410198 GYJMXCUAHCRMAS-UHFFFAOYSA-N 234.299 1.633 0 40 BDAB O=C(O)[C@H]1CCCCN1c1ccccn1 19475461 JNAYLTUMUWJFAI-SECBINFHSA-N 206.245 1.525 0 40 BDAB N[C@]12C[C@@H]1CN(C(=O)Nc1cccc(F)c1)C2 107803044 CVFJNSUSSZFAFJ-PELKAZGASA-N 235.262 1.391 0 40 BDAB N[C@H](CSCc1ccccc1Cl)C(=O)O 4668340 ZKPXDUAUIBAONY-SECBINFHSA-N 245.731 1.985 0 40 BDAB C/C=C1\[C@@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2 9411212 ZRJBHWIHUMBLCN-JRYCNTDSSA-N 242.322 1.998 0 40 BDAB investigational COC(=O)c1cccc2c1NC(=O)[C@H]2C 575441050 PWPBIUUBKLNWIN-LURJTMIESA-N 205.213 1.529 0 40 BDAB CCONC(=O)c1ccc(C(F)(F)F)cn1 36392923 XITHKMWYKTVJKV-UHFFFAOYSA-N 234.177 1.782 0 40 BDAB CC(C)(C(=O)O)[C@H](O)c1ccc(O)cc1 52267537 FCRPIDBTONMRNW-SECBINFHSA-N 210.229 1.536 0 40 BDAB in-vitro COCCNS(=O)(=O)c1cccc(Cl)c1 21870935 XLDNXWYWVPVMQQ-UHFFFAOYSA-N 249.719 1.265 0 40 BDAB Cc1nnc(NC(=O)CCc2cccnc2)s1 23625671 IKPMCCFQDVASLZ-UHFFFAOYSA-N 248.311 1.813 0 40 BDAB C[C@H](NC(=O)c1cccnc1)c1cnn(C)c1 27919128 WRGRCVCLBBMSMH-VIFPVBQESA-N 230.271 1.306 0 40 BDAB Cn1cc(C(=O)NC2CCCC2)ccc1=O 40117622 GGLGUZHUKDXTNL-UHFFFAOYSA-N 220.272 1.058 0 40 BDAB Cc1cc(C)n(-c2nccc(N(C)C)n2)n1 1775968074 NIRWHSYHWIMUSC-UHFFFAOYSA-N 217.276 1.345 0 40 BDAB COC[C@](C)(CNC(=O)CC(C)(C)C)OC 575613590 UKKWWUVGVOIOTF-LBPRGKRZSA-N 231.336 1.590 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1ccc(F)c(F)c1 40059672 VXZQSZCUCQMFNK-SSDOTTSWSA-N 228.242 1.270 0 40 BDAB Cc1[nH]ncc1CCCNCc1cnn(C)c1 50182627 WUXABMKXWPXCQT-UHFFFAOYSA-N 233.319 1.174 0 40 BDAB CN1CCN(Cc2cc(N)ccc2Cl)CC1 20192565 DGSUOEOSEAFRNM-UHFFFAOYSA-N 239.750 1.670 0 40 BDAB Cn1nccc1CNCc1ccc(C(=O)O)cc1 20353725 CWSGENSEYHRBMH-UHFFFAOYSA-N 245.282 1.408 0 40 BDAB C[C@H](Cc1cccs1)NC(=O)[C@H]1CCCO1 40510203 AVQZLYGSKKONSZ-MWLCHTKSSA-N 239.340 1.974 0 40 BDAB O=C(NCCNc1cnccn1)[C@@H]1CC=CCC1 32818956 OIFAJFANLQIPEU-LLVKDONJSA-N 246.314 1.361 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2ccccc2F)O1 1564801 RXSACLWQEKULLL-XVKPBYJWSA-N 224.187 1.515 0 40 BDAB O=C(O)c1c[n+]([O-])ccc1Nc1ccccc1 1596461 LAJUYQIKTVMROH-UHFFFAOYSA-N 230.223 1.762 0 40 BDAB C[C@@H](O)CNCc1ccc2c(c1)CCCN2 1689835 OQNIURKXRFUXHH-SNVBAGLBSA-N 220.316 1.515 0 40 BDAB CCOC(=O)C[C@H]1C[C@@H](C)[C@H](O)C1(C)C 4974233 UKCJPXZHJFXEOP-KKZNHRDASA-N 214.305 1.983 0 40 BDAB N[C@H]1CCCN(Cc2cccnc2Cl)C1 52709616 OMBVUUXYYQSCMF-JTQLQIEISA-N 225.723 1.658 0 40 BDAB COC(=O)NCC(=O)O[C@H]1C[C@H]2CC[C@H]1C2 107336812 SOWSZRSYADABHH-CIUDSAMLSA-N 227.260 1.074 0 40 BDAB COc1cc(=O)[nH]c(SCC(C)C)n1 59417357 YJCJONXXLXFMGE-UHFFFAOYSA-N 214.290 1.527 0 40 BDAB O=Cc1nnn(-c2ccccc2)c1C1CC1 62262966 GINPCOVPHRPCIK-UHFFFAOYSA-N 213.240 1.957 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CC[C@@H]2CCCC[C@@H]21 58344125 CZSAIDUUOJQTNX-JQWIXIFHSA-N 246.310 1.780 0 40 BDAB CCCNC(=S)NN1[C@@H]2CS[C@@H]1CS2 104191896 BFUQGKQXNGVSKC-KNVOCYPGSA-N 249.430 1.223 0 40 BDAB Cc1n[nH]c(SCc2nnsc2Cl)n1 28472650 YFLJWVYEIMLOEH-UHFFFAOYSA-N 247.736 1.910 0 40 BDAB O=C(c1c[nH]nn1)N1CCC[C@@H](C(F)(F)F)C1 108286426 ADTUZIBWVXWJHI-ZCFIWIBFSA-N 248.208 1.219 0 40 BDAB COC1CCN(CC(=O)NC(C)(C)C)CC1 53906828 HQQMIJMMLHPWCZ-UHFFFAOYSA-N 228.336 1.012 0 40 BDAB CC[C@H](N)Cn1ncc2ccccc2c1=O 50180252 MKVNPOCHFGNFIM-JTQLQIEISA-N 217.272 1.134 0 40 BDAB CCCCN(C)C(=O)[C@@H](N)Cc1ccccc1 11754317 GJDGIJKSIQTENB-ZDUSSCGKSA-N 234.343 1.815 0 40 BDAB c1ccc(-c2cc(N3CCNCC3)ncn2)cc1 11849501 XVYYHYROWROJFA-UHFFFAOYSA-N 240.310 1.553 0 40 BDAB O=C(NC1CC1)c1ccc2c(c1)OCO2 2737565 OUGQMSXIPFSZBI-UHFFFAOYSA-N 205.213 1.308 0 40 BDAB CCOC(=O)[C@@H](C)n1ccc(C2CC2)n1 12396142 ITNQRPWZGLPLJB-MRVPVSSYSA-N 208.261 1.885 0 40 BDAB C[C@@H]1CCC[C@@H](CN2C(=O)CCC2=O)C1 96005589 UHMISOIGEBOPEN-NXEZZACHSA-N 209.289 1.962 0 40 BDAB CCOc1ccccc1[C@@H]1CNC[C@@H]1C(=O)O 69272187 VTDDOCWMAQZHMM-QWRGUYRKSA-N 235.283 1.473 0 40 BDAB O=C(O)Cn1c(C(=O)O)cc2sccc21 5131697 YXVMKEDJPPRREX-UHFFFAOYSA-N 225.225 1.486 0 40 BDAB CC[C@@H](CO)NCc1cc(F)ccc1C 83346653 DPYFCQQBECCPHI-LBPRGKRZSA-N 211.280 1.995 0 40 BDAB c1ccc(-c2n[nH]c(N3CCOCC3)n2)cc1 6242299 DEIVWSAECIEWSW-UHFFFAOYSA-N 230.271 1.308 0 40 BDAB O=C(O)[C@@H]1C[C@@H]2ON=C(c3ccccc3)[C@H]2C1 6222881 VSFAUFULKMAMRL-DCAQKATOSA-N 231.251 1.900 0 40 BDAB C[C@@H]1CCc2c(sc3ncn(N)c(=N)c23)C1 4427385 DIYJEVWZYFKICL-ZCFIWIBFSA-N 234.328 1.416 0 40 BDAB O[C@H](CN1CCNCC1)c1ccccc1Cl 19785172 GINZIWLUUHLAHY-GFCCVEGCSA-N 240.734 1.279 0 40 BDAB C/C=C/CNS(=O)(=O)c1ccc(C)cc1 4671338 GVERFQMCBZLDGJ-ONEGZZNKSA-N 225.313 1.849 0 40 BDAB CC(C)NC(=O)Cn1cc(-n2cccc2)cn1 81081146 YLFAEZGQTRHKNG-UHFFFAOYSA-N 232.287 1.198 0 40 BDAB Cc1cc(Cn2nnc3ccccc3c2=O)no1 7833454 ONJTYTXTIIJEBM-UHFFFAOYSA-N 242.238 1.136 0 40 BDAB O=C(Nc1nnn[nH]1)[C@H]1CCCc2ccccc21 71911470 KBNPBALUGNGQEP-JTQLQIEISA-N 243.270 1.258 0 40 BDAB N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O 70495446 OSFXPKWPVPCQSZ-LLVKDONJSA-N 240.253 1.415 0 40 BDAB in-vitro CCOCCn1ccc2occc2c1=O 97082502 HLIGYYBGFFBJTK-UHFFFAOYSA-N 207.229 1.631 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](CO)C1 72267102 JOKNUZASZUDOEI-IUCAKERBSA-N 233.283 1.574 0 40 BDAB Cc1nnnn1Cc1nc2cc(F)ccc2o1 95965683 VGDSOAFAQCITAP-UHFFFAOYSA-N 233.206 1.310 0 40 BDAB CCO[C@@H](C)c1noc([C@@H]2CCOC2)n1 89984974 MASDLHZIASGWNS-JGVFFNPUSA-N 212.249 1.671 0 40 BDAB c1ccc(-c2nnc([C@@H]3COCCN3)o2)cc1 76137129 NQDXKSMJBUVSBJ-JTQLQIEISA-N 231.255 1.398 0 40 BDAB COC(=O)C1(C(F)(F)F)CCNCC1 60294972 HPSMEFWLEASCHA-UHFFFAOYSA-N 211.183 1.092 0 40 BDAB CC(=O)N1CC[C@@H]2CCC(=O)[C@H](C)[C@@H]2C1 4831123 CMCWHDBQGTYCHC-MIMYLULJSA-N 209.289 1.470 0 40 BDAB CN1CCCSCCCN(C)CCC1 68604656 PQQWBTWMXODBJY-UHFFFAOYSA-N 216.394 1.767 0 40 BDAB COC(=O)[C@@]12CC[C@@](C)([C@@H]1C(=O)O)C2(C)C 218261040 VPMKDMPRGDBLAQ-CQFDHEJISA-N 226.272 1.687 0 40 BDAB Cc1nn(C)c(C)c1CNC(=O)c1ccccc1 32610909 NZOHJHBRSLLIOY-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB COC(=O)c1ccc(N2CCOCC2)nc1C 72224589 XBRWKJBZPVGXLT-UHFFFAOYSA-N 236.271 1.013 0 40 BDAB Cc1ccccc1NC(=O)N1C[C@@H]2C[C@H]1C(=O)O2 75162567 FBKKNIBHERPSCM-ONGXEEELSA-N 246.266 1.527 0 40 BDAB CCN[C@H](Cc1ccccc1)C(=O)OCC 37447338 KNZLDFQGVNZTFU-GFCCVEGCSA-N 221.300 1.770 0 40 BDAB CN(CC1(CN)CC1)C(=O)OC(C)(C)C 215740362 BYRSZCKFPYCVBP-UHFFFAOYSA-N 214.309 1.592 0 40 BDAB CCC(=O)c1ccc(N2CCN(C)CC2)nc1C 72224644 FLHWDLAMWDDPES-UHFFFAOYSA-N 247.342 1.735 0 40 BDAB O=C(O)CCCCc1nnc(-c2cn[nH]c2)o1 62778337 KSYAOEULGAONDU-UHFFFAOYSA-N 236.231 1.257 0 40 BDAB CC(C)N1CC(c2n[nH]c3nccnc23)C1 72381398 NESXQOLDHREOHQ-UHFFFAOYSA-N 217.276 1.161 0 40 BDAB CS(=O)(=O)[C@H](C(N)=S)C1CCCCC1 217760126 UROZWKJGSVBZFQ-QMMMGPOBSA-N 235.374 1.266 0 40 BDAB CCCCN1C[C@@H](C(=O)OCC)CC1=O 45952397 IGXPBLUJWHXYDH-VIFPVBQESA-N 213.277 1.198 0 40 BDAB COc1nccn(-c2ccc(F)c(F)c2)c1=O 13362856 GODXKTJONYTMBF-UHFFFAOYSA-N 238.193 1.519 0 40 BDAB CC(C)(C)c1n[nH]cc1CNC[C@H]1CCOC1 49021367 PKEBKGSOGNRIQT-SNVBAGLBSA-N 237.347 1.833 0 40 BDAB CCCC(=O)Nc1c(C)nc(OC)nc1C 224337559 NQTXWWFYWUNEPV-UHFFFAOYSA-N 223.276 1.841 0 40 BDAB C[C@H]1COCCN1C(=O)Cc1cccs1 40634052 MMDAUJBUVYDAPU-VIFPVBQESA-N 225.313 1.538 0 40 BDAB COc1cc2ccn(C(=O)CN(C)C)c2cc1N 85346291 AQXBGNALPUIDCH-UHFFFAOYSA-N 247.298 1.434 0 40 BDAB CC(C)N1C(=O)Cc2ccc(N)cc2C1=O 221223040 JNPYWILMKLZWLQ-UHFFFAOYSA-N 218.256 1.202 0 40 BDAB Cc1ccc(CNC[C@@]2(O)CCCN(C)C2)o1 46087418 QTDCEGXVGAGSBV-ZDUSSCGKSA-N 238.331 1.134 0 40 BDAB CCN1CC[C@@H](N(C)C(=O)NC2CC2)[C@H](C)C1 84779979 WWCIIVSDMPWKPD-ZYHUDNBSSA-N 239.363 1.521 0 40 BDAB COc1ccc(CC2(O)CCOCC2)cc1 84420412 BTNFWTGGMQCPDU-UHFFFAOYSA-N 222.284 1.779 0 40 BDAB CN(C)[C@H]1CCCC[C@@H]1N(CC(=O)O)C1CC1 83318635 OBNPJSIATLEXTA-RYUDHWBXSA-N 240.347 1.408 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)c1ccoc1 83792999 HBUHNXRGKOYBME-SECBINFHSA-N 220.228 1.722 0 40 BDAB COc1cc([C@@H]2CNC(=O)C2)ccc1C(C)=O 199776761 HHYZHBMTSVMOCA-JTQLQIEISA-N 233.267 1.501 0 40 BDAB Cc1c[nH]/c(=N/C(=O)c2cccc(C)c2O)[nH]1 96483005 JHRXYMIJVMPTFC-UHFFFAOYSA-N 231.255 1.406 0 40 BDAB NCc1ccc(-c2nnc3n2CCCC3)cc1 96515979 TYKLSXUCKNXDPQ-UHFFFAOYSA-N 228.299 1.740 0 40 BDAB CS[C@@H](C)CNC(=O)NC1(CCO)CCC1 96483826 RQTDXLHAGZMBQF-VIFPVBQESA-N 246.376 1.342 0 40 BDAB CC(C)OCCC(=O)Nc1cnccn1 96503229 BGJGLQIXSGKVIR-UHFFFAOYSA-N 209.249 1.230 0 40 BDAB N[C@@H]1CCN(Cc2n[nH]c3ccccc23)C1 96523510 MWSGEAHAWOKSGC-SECBINFHSA-N 216.288 1.096 0 40 BDAB CNC(=O)c1cnc([C@@H]2CCCCN2)s1 257225891 FIGIERWJNSQQRN-ZETCQYMHSA-N 225.317 1.317 0 40 BDAB CN1CCCN(C[C@H]2Cc3ccccc3N2)CC1 250561890 CQTKEIKVJHTPFH-CQSZACIVSA-N 245.370 1.661 0 40 BDAB Cc1cnc(N2CCC(C(N)=O)CC2)s1 302145177 KMPDBHFEOSKPCH-UHFFFAOYSA-N 225.317 1.153 0 40 BDAB NCc1cn(Cc2ccccc2Cl)nn1 50224496 JRRMOJUWTKTMGQ-UHFFFAOYSA-N 222.679 1.439 0 40 BDAB CCCCOCCN1CCC2(CC1)OCCO2 54317027 BBCUBQALPHSXKR-UHFFFAOYSA-N 243.347 1.642 0 40 BDAB O=C(O)[C@H]1C[C@@H](c2ccccc2)CCN1 38221957 SDOBJMPXVWEBMO-WDEREUQCSA-N 205.257 1.607 0 40 BDAB O=C(NCc1ccccc1)[C@H]1C[C@@H]2O[C@@H]2C1 100013009 DQKUKLSVKDKGQN-CNDDSTCGSA-N 217.268 1.480 0 40 BDAB COC(=O)N1CCC(=O)Nc2ccccc21 35173 HSAXXXDYCHABEG-UHFFFAOYSA-N 220.228 1.602 0 40 BDAB CC[C@H](NC[C@H](C)CN1CCOCC1)C(C)C 95422879 SOWNJVOVVPZNRA-KBPBESRZSA-N 242.407 1.979 0 40 BDAB COc1cc(C(=O)O)cc2cccnc12 215592862 WVIQWFCZZRBQMI-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F 103632829 ZQJYKNCYEFTXLB-UHFFFAOYSA-N 207.049 1.453 0 40 BDAB O=C1CNCCN1Cc1cccc(Cl)c1 16944242 DUWWSKDRCZDZJK-UHFFFAOYSA-N 224.691 1.272 0 40 BDAB in-vitro CCn1cc(C(=O)O)c(=O)c2ccc(OC)cc21 5956995 MUMNMOSEQLEZMW-UHFFFAOYSA-N 247.250 1.728 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCCO2)cc1N 19433002 PVRUCJQUVOFJAK-LLVKDONJSA-N 220.272 1.695 0 40 BDAB CCNC(=O)c1cnc(-c2ccccc2)[nH]c1=O 19937167 GBNMTDBFYKRMHS-UHFFFAOYSA-N 243.266 1.187 0 40 BDAB CC(C)C(=O)N1CCC(CC(=O)O)CC1 19685914 YYUURAINPBATFU-UHFFFAOYSA-N 213.277 1.356 0 40 BDAB in-vitro C[C@H](Nc1ncnc2c1cnn2C)[C@H]1CCCO1 31526874 DVUUFKHHVFLYHA-WCBMZHEXSA-N 247.302 1.343 0 40 BDAB O=C(CC1CCOCC1)N[C@H]1CCCC[C@@H]1O 95441375 UOGMUXFUBUJHPK-RYUDHWBXSA-N 241.331 1.223 0 40 BDAB O=C(NC1(C(=O)O)CCCC1)c1ccc[nH]1 36946910 GURTVEKABSWBRP-UHFFFAOYSA-N 222.244 1.142 0 40 BDAB CCNC(=O)NC(=O)[C@H](C)Nc1cccc(C)c1 20299429 MBNMNQWCHSAWCL-JTQLQIEISA-N 249.314 1.641 0 40 BDAB Cc1noc(CN2C[C@@H](C)C[C@H](C)C2)n1 40489566 NUKMPXYUTGEZSZ-IUCAKERBSA-N 209.293 1.856 0 40 BDAB CCOC(=O)N(C)CC(=O)Nc1ccccn1 40540313 BMOCFTKDUCVBAB-UHFFFAOYSA-N 237.259 1.108 0 40 BDAB CC(=O)N[C@H](Cc1c(C)cc(C)cc1C)C(=O)O 41303223 WBDMLRIAGOYQAV-CYBMUJFWSA-N 249.310 1.744 0 40 BDAB N[C@@](C(=O)O)(c1ccccc1)C1CCC1 161381 WJDZBYJXQOFJJU-LBPRGKRZSA-N 205.257 1.725 0 40 BDAB C[C@H]1C[C@H](C)CN(c2ncnc3[nH]ncc23)C1 12547861 JUWKJFZVNANPKH-IUCAKERBSA-N 231.303 1.835 0 40 BDAB C[C@H](NC(=O)[C@@H]1CCCO1)c1cccnc1 12538726 DIJDSRYHTFYQLJ-ONGXEEELSA-N 220.272 1.438 0 40 BDAB Clc1nc(Cl)nc(Nc2ncccn2)n1 1585608 SHBVIPINOYBQEC-UHFFFAOYSA-N 243.057 1.712 0 40 BDAB COc1cc2c(cc1OC)C[C@H](C)[N+](C)=C2 1665748 MKUHMVLZKDSPDT-VIFPVBQESA-N 220.292 1.710 0 40 BDAB CCOC(=O)c1ccc(NCCC(=O)O)cc1 1695689 BRZXYYOOKCQWKQ-UHFFFAOYSA-N 237.255 1.750 0 40 BDAB CC[P@](=O)(CC(=O)O)c1ccccc1 1733209 VTZNAJWGCDMBJV-AWEZNQCLSA-N 212.185 1.780 0 40 BDAB CC(C)CC(=O)NCc1nnc2ccccn12 23644687 JRNYBCFGZQNICK-UHFFFAOYSA-N 232.287 1.392 0 40 BDAB COC(=O)Cc1ccc(N)c(F)c1F 4268506 YMVIZXGNIUJKFJ-UHFFFAOYSA-N 201.172 1.263 0 40 BDAB O=C(O)[C@H]1CC=C(Cl)C[C@@H]1C(=O)O 6855077 HGJPJLDDSHYDAY-WDSKDSINSA-N 204.609 1.305 0 40 BDAB N[C@H]1CCCc2nc(-c3cccnc3)ncc21 50094076 CWUPPLXXGRJCBZ-NSHDSACASA-N 226.283 1.875 0 40 BDAB CN(C)c1nccc(N(C)C2CCOCC2)n1 74775336 JXZSMQXNBZTNMW-UHFFFAOYSA-N 236.319 1.158 0 40 BDAB Cc1ccc(N)cc1NC(=O)CN1CCCC1 8703598 QHBOSGUEGYICEG-UHFFFAOYSA-N 233.315 1.612 0 40 BDAB NC(=S)[C@H]1CN(Cc2ccccc2)CCO1 57218466 CTMPIXXXJGQABE-LLVKDONJSA-N 236.340 1.174 0 40 BDAB in-vitro CC[C@H](C)NC(=O)C(=O)Nc1ccc(C)cc1 9233259 ACJWRZIDTZFPLR-JTQLQIEISA-N 234.299 1.848 0 40 BDAB O=C(O)C[C@@H](O)c1cccc(Cl)c1 35803547 SUGIWOQOKKWXRH-MRVPVSSYSA-N 200.621 1.848 0 40 BDAB O=C(OCC[C@H]1CCCO1)C1SCCS1 95456282 RJBGHODEFHCBLU-MRVPVSSYSA-N 248.369 1.905 0 40 BDAB CCCOc1ccc([C@@H]2NC(=O)NC2=O)cc1 2289119 IRYDNJYUCGMTCE-JTQLQIEISA-N 234.255 1.356 0 40 BDAB O[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 100194626 GRNDIXAFZQOWOE-YNEHKIRRSA-N 203.285 1.642 0 40 BDAB O=C(NCc1ccccc1)[C@H]1C[C@H]1C(=O)O 36532837 FUWHNFZMBCQYGY-VHSXEESVSA-N 219.240 1.024 0 40 BDAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(C)C 36686618 NBQAEOUDASMJHM-GZMMTYOYSA-N 221.256 1.303 0 40 BDAB CC(C)n1nc(C(N)=O)c2ccccc2c1=O 3422082 RJMIIQZGRKBYIK-UHFFFAOYSA-N 231.255 1.076 0 40 BDAB Cc1n[nH]cc1CN[C@@H](C)[C@@H]1CCCO1 36901698 PLJXSSQMGLEBJH-ONGXEEELSA-N 209.293 1.375 0 40 BDAB O=C(O)c1cc(OCc2ccccc2)ncn1 306350887 NIBRDEBRGZGMBM-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB Brc1cnn(-c2cnccn2)c1 38074900 XRSPJACCLHAXSK-UHFFFAOYSA-N 225.049 1.425 0 40 BDAB in-vitro Cc1ncsc1C(=O)NCCn1ccnc1 46784154 SYFVYVRJHFEIJI-UHFFFAOYSA-N 236.300 1.078 0 40 BDAB Cn1nc([C@H]2CNCCO2)c2ccccc21 82974913 IAVVVDCZKWJDIM-LLVKDONJSA-N 217.272 1.234 0 40 BDAB COc1ccc(CCc2nnc(N)s2)cc1 3716256 QZQIMNWRMRDXMM-UHFFFAOYSA-N 235.312 1.914 0 40 BDAB in-vitro O=C(NCc1ccco1)[C@@H]1Cc2ccccc2O1 9154420 CDEGILPQSUWBFB-ZDUSSCGKSA-N 243.262 1.900 0 40 BDAB NCc1cccc(CN2CCCC2=O)c1 13483607 KRFATMODVNOAJV-UHFFFAOYSA-N 204.273 1.268 0 40 BDAB in-vitro CCN(C)CCNC(=O)Nc1ccccc1F 49337631 MOYLDQBAMWBCTN-UHFFFAOYSA-N 239.294 1.899 0 40 BDAB CNC(=O)c1cc(Br)c[nH]1 4038467 HQGRBJIXXLIGLE-UHFFFAOYSA-N 203.039 1.137 0 40 BDAB COc1cccc2c1O[C@@H](C)C(=O)N(C1CC1)C2 64542501 KRMVHJCVPBXVOK-VIFPVBQESA-N 247.294 1.967 0 40 BDAB Cc1ccccc1NC(=O)N[C@H](C)C(=O)O 5355064 VSANNMBOISYRFO-MRVPVSSYSA-N 222.244 1.590 0 40 BDAB COCCCNC(=O)C1=Cc2ccccc2OC1 15786337 LIQRBGHFJFLHNK-UHFFFAOYSA-N 247.294 1.615 0 40 BDAB NC(=O)OCCNC(=O)c1coc2ccccc12 97085120 VOVMXDBECPMZSV-UHFFFAOYSA-N 248.238 1.258 0 40 BDAB CC1(NC(=O)NCCC2(C)OCCO2)CCC1 97136845 ZAZCLBMSEDVTCH-UHFFFAOYSA-N 242.319 1.381 0 40 BDAB O=C1CCCN1Cc1noc(C2CCCC2)n1 72329945 ALFONSIYYFUCPR-UHFFFAOYSA-N 235.287 1.850 0 40 BDAB O=C(NCC(F)(F)F)c1cscn1 62658401 RYOBGFCYAOMCKP-UHFFFAOYSA-N 210.180 1.435 0 40 BDAB C[C@@H]1CCCN(Cc2c(CN)cnn2C)C1 408717219 XAMLGUKIBATUAJ-SNVBAGLBSA-N 222.336 1.111 0 40 BDAB Cn1cc(-c2ccc(OCC(=O)O)cc2)cn1 33428475 GWQVZPCAULKNBY-UHFFFAOYSA-N 232.239 1.551 0 40 BDAB COc1cc(OC)c(C(=N)N)cc1Cl 72226061 GKNSTHNLYJVSKJ-UHFFFAOYSA-N 214.652 1.641 0 40 BDAB O=C(O)[C@H]1OCCO[C@H]1c1cccc(F)c1 217699124 HAEVUZVKJREVCC-UWVGGRQHSA-N 226.203 1.367 0 40 BDAB CC(=O)N[C@](C)(CCC(C)C)C(=O)O 70453681 OAYLOTAYQZBVNO-SNVBAGLBSA-N 201.266 1.402 0 40 BDAB CN(C)C(=O)c1nnsc1-c1ccccc1 72239962 MUTQSRJTCBWTSW-UHFFFAOYSA-N 233.296 1.907 0 40 BDAB CN[C@H]1CCCC[C@@H]1N(C(C)=O)C1CC1 79438241 MRMFGOPARWXEPW-RYUDHWBXSA-N 210.321 1.528 0 40 BDAB CS(=O)(=O)N[C@@H](c1ccccc1)C1CC1 48904388 DKAYOYKXXBQVGA-NSHDSACASA-N 225.313 1.687 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1cc(F)ccc1F 32923807 ODRSJXRGUPRNTN-ZCFIWIBFSA-N 235.255 1.575 0 40 BDAB CC(C)(C)OC(=O)NC1(c2ncccn2)CC1 83351120 BYEWUGIKPFEXRY-UHFFFAOYSA-N 235.287 1.990 0 40 BDAB CCOC(=O)c1ccc(C(=O)OC)c(N)c1 82046656 ZKLZIERHDKNDNJ-UHFFFAOYSA-N 223.228 1.232 0 40 BDAB Cc1occc1C(=O)N[C@H](C)CCC(=O)O 69837801 NFCOUDRWXAPQSU-SSDOTTSWSA-N 225.244 1.571 0 40 BDAB N=C(N)c1ccncc1Br 199769889 HKLVFXJWTRYUQB-UHFFFAOYSA-N 200.039 1.128 0 40 BDAB NC(=O)[C@@H]1CCc2cccc3[nH]cc1c23 196540013 PVQOZGYOMSZTGL-MRVPVSSYSA-N 200.241 1.683 0 40 BDAB Cn1ccc(C(=O)OC[Si](C)(C)C)cc1=O 195530506 WKUBSZYUXIKMHU-UHFFFAOYSA-N 239.347 1.420 0 40 BDAB CN(Cc1ccccc1)C(=O)c1cnsn1 47409533 GNMRWFJPGXQZJQ-UHFFFAOYSA-N 233.296 1.810 0 40 BDAB CCN(C)C(=O)[C@H](C)[C@H](N)c1ccccc1 87645614 ZOVRAVIXLZRVLR-PWSUYJOCSA-N 220.316 1.801 0 40 BDAB CC(=O)N1CCN(c2ccc(N)c(F)c2)CC1 44563847 PXCVJAZIXFRVKT-UHFFFAOYSA-N 237.278 1.076 0 40 BDAB CN(CCCCCN)CCc1ccncc1 49580744 QITRDDQMNJELMK-UHFFFAOYSA-N 221.348 1.685 0 40 BDAB CCOC(=O)N1CC[C@H]2NCCC[C@@H]2C1 238269301 XJACCJHORRQXAX-NXEZZACHSA-N 212.293 1.217 0 40 BDAB CC1(N)CC(NC(=O)OC(C)(C)C)C1 95742847 IDZXBLNHGNNOSO-UHFFFAOYSA-N 200.282 1.391 0 40 BDAB Cn1cccc1[C@@H]1COCCN1Cc1ccon1 97103516 OBYRNFILGBODNU-ZDUSSCGKSA-N 247.298 1.587 0 40 BDAB O=C(COC(F)F)N1CCCCCO1 336320697 NOWJAROMJHOAAH-UHFFFAOYSA-N 209.192 1.170 0 40 BDAB COc1nsc(CN)c1Br 521398776 ZVFMVQVMIMQSDW-UHFFFAOYSA-N 223.095 1.373 0 40 BDAB CCOc1ccc([C@@H]2CN(C)C[C@H]2N)cc1 242495791 GQILZPOUUGGDAF-QWHCGFSZSA-N 220.316 1.442 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@H]2CO)cc1 242547833 KUYYGVJYJPSSMR-AAEUAGOBSA-N 221.300 1.333 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)CCn1cccn1 69416416 MBYDMOSDBVKDSS-JTQLQIEISA-N 221.304 1.530 0 40 BDAB Cn1c(NCc2ccncc2)nc2cccnc21 888106971 JQEKWTLORSJGKL-UHFFFAOYSA-N 239.282 1.975 0 40 BDAB O=C(O)c1cccc(C(=O)N2CCCC2)n1 36756657 VHRINNVKMJWRHB-UHFFFAOYSA-N 220.228 1.016 0 40 BDAB in-vitro O=C(O)c1cccc(CNc2ncccn2)c1 37716788 AYTHLTZRUGYWCB-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB in-vitro Nc1ccccc1[C@H](O)c1ccccn1 75601581 MRFXYELIVQCFSF-LBPRGKRZSA-N 200.241 1.746 0 40 BDAB in-vitro CC[C@H](NC[C@H](O)CC)[C@@H]1CCCO1 96502731 AIIIIAIJRGKZPA-VWYCJHECSA-N 201.310 1.305 0 40 BDAB CCOC(=O)[C@H](C)Nc1ccc2c(c1)CCO2 79354823 VGZLYCKHVOGIIZ-VIFPVBQESA-N 235.283 1.985 0 40 BDAB COc1cc(=O)[nH]c2c(OC)cccc12 345844 HPPSTURWGYFXQN-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB endogenous,in-man O=C(O)c1cc(Br)cc2nccn12 238710175 BIWPKFUJQHBPTA-UHFFFAOYSA-N 241.044 1.795 0 40 BDAB COC(=O)/C=C1\CCCC[C@]1(C)C(=O)OC 17286417 OTDLYYXSXCTALE-BCPZQOPPSA-N 226.272 1.839 0 40 BDAB CCn1c(-c2ccccc2)ncc(C(=O)O)c1=O 204489693 HAZZMTHOGVRYKE-UHFFFAOYSA-N 244.250 1.628 0 40 BDAB O=C(NC[C@H]1CCCNC1)c1ccccc1 19386677 SIHLWNGPBLLVFA-NSHDSACASA-N 218.300 1.416 0 40 BDAB NCCCNC(=O)c1ccc(Cl)cc1 19484937 ARAMGZSYSVCEHJ-UHFFFAOYSA-N 212.680 1.419 0 40 BDAB C[C@@]12CCC[C@@](CC(=O)O)(C1)NC(=O)C2 1679065 JOAMJIGORAJFKZ-WDEREUQCSA-N 211.261 1.300 0 40 BDAB COc1cccc(CN2C(=O)C[C@H](C)C2=O)c1 102001462 QDZBDYVKPSRSJY-VIFPVBQESA-N 233.267 1.590 0 40 BDAB Cc1ccc(CN(C)C(=O)c2cnn(C)c2)o1 20922914 WRBDWRRVFKWGEK-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB NC(=O)Cc1ccccc1NC(=O)c1ccco1 40072785 XWQLRCWOSKDHAX-UHFFFAOYSA-N 244.250 1.560 0 40 BDAB CC(C)NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 371342 JCMHNFKSHATAGJ-RKDXNWHRSA-N 211.261 1.178 0 40 BDAB O=C(c1ccoc1)N1CCN(C2CCCC2)CC1 32787979 ZXLBKKQLJRMSLM-UHFFFAOYSA-N 248.326 1.980 0 40 BDAB Cc1cc(N(C)[C@@H](C)C(C)C)n2ncnc2n1 32923574 CXLPCYGAWDFSPB-JTQLQIEISA-N 233.319 1.913 0 40 BDAB O=C(CN1CCSCC1)NC1CCCC1 41366814 ACRRENQDWFWPFH-UHFFFAOYSA-N 228.361 1.094 0 40 BDAB CC[C@@H](CO)NCc1ccc(OC)c(OC)c1 538235 LRUXWUGFLRLGCD-NSHDSACASA-N 239.315 1.564 0 40 BDAB OC1CCN(c2nc3ccccc3o2)CC1 22759017 WKCIKPHFCLGQCT-UHFFFAOYSA-N 218.256 1.789 0 40 BDAB COC(=O)N1CCc2nnc(Cl)cc2C1 78210756 FCMAEEWDOKAVHX-UHFFFAOYSA-N 227.651 1.255 0 40 BDAB in-vitro CCSC1=NN1c1nc(N)nc(C)c1CC 812142 KQWXGWULLKFZFN-UHFFFAOYSA-N 237.332 1.774 0 40 BDAB CCc1cc(S[C@@H](C)[C@H](C)O)ncn1 78582943 MPCFKDUWCMCHCH-YUMQZZPRSA-N 212.318 1.900 0 40 BDAB COCCOCCOC(=O)Cc1ccccc1 1570904 LGXPOVWUWICGKD-UHFFFAOYSA-N 238.283 1.435 0 40 BDAB CCCCN1C(=O)C(=O)N(c2ccccc2)C1=O 1609194 ADDMCYNKRXUHQK-UHFFFAOYSA-N 246.266 1.782 0 40 BDAB O[C@]12CCCC[C@@H]1C[n+]1ccccc1C2 1704543 IXSIAVPKHQVMHL-YPMHNXCESA-N 204.293 1.452 0 40 BDAB Oc1ccc(NC(=S)N2CCOCC2)cc1 3223601 NJWHOGKJJPEMLH-UHFFFAOYSA-N 238.312 1.421 0 40 BDAB CC(=O)O[C@@H]1CN(C)CC=C1c1ccccc1 3634821 MIOQWSQOMBWYPJ-CQSZACIVSA-N 231.295 1.947 0 40 BDAB Cc1c(Cl)cccc1NC(=O)NCCO 42875142 OGHSWQFSRGNJDZ-UHFFFAOYSA-N 228.679 1.762 0 40 BDAB CSc1cccc(NC(=O)NCCO)c1 42875126 NENAQGPSBOFRTJ-UHFFFAOYSA-N 226.301 1.522 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1cccc(C(=O)O)c1 37716409 YRFMVAXFNKFRJS-KCJUWKMLSA-N 233.267 1.657 0 40 BDAB CN(C)CC[C@@H](C(=O)O)c1ccccc1 6371980 QXPZGAJQZGMTCZ-LLVKDONJSA-N 207.273 1.807 0 40 BDAB Cc1[nH]nc(O)c1[C@H]1OC(=O)c2ccccc21 6661988 URKIKSLWLUCSJF-JTQLQIEISA-N 230.223 1.684 0 40 BDAB CCOC(=O)c1c(C)[nH]c(CCC(=O)O)c1C 34927190 ZPXALGWKMQJHDK-UHFFFAOYSA-N 239.271 1.825 0 40 BDAB C[C@@H](ON)C(=O)Nc1ccc(Cl)cc1 107833899 IZTOAUDNQNSJDA-ZCFIWIBFSA-N 214.652 1.557 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](C(=O)O)OC2=O 100363360 YTJIINVGMQPZEF-PTZCXBDSSA-N 212.245 1.439 0 40 BDAB CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C 9953028 CVCMBUVQVZMKJS-UHFFFAOYSA-N 208.261 1.584 0 40 BDAB Cc1nnc2n1N[C@H](c1ccccc1)CS2 36152419 QJXZWLINDPUREM-JTQLQIEISA-N 232.312 1.977 0 40 BDAB O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccnc1 100666869 FRJLMKLXPWNZOS-CNVPUSNMSA-N 240.262 1.393 0 40 BDAB Cc1ccc(-n2nc(C(=O)O)cc2O)cc1 100010330 APMCXGLYMGIOIQ-UHFFFAOYSA-N 218.212 1.585 0 40 BDAB O=C(O)CCNC(=O)c1ccc(F)cc1Cl 21966563 CYDYRLGZDCSWFR-UHFFFAOYSA-N 245.637 1.684 0 40 BDAB O=C(O)c1ccc(OCn2cccn2)cc1 2535229 XJJIRLJNHVPGJI-UHFFFAOYSA-N 218.212 1.618 0 40 BDAB COc1cc(OC)c(OC)c(OC)c1C=O 12951309 WYMOFNAZOCNBBG-UHFFFAOYSA-N 226.228 1.534 0 40 BDAB CCN(CC)S(=O)(=O)NC1CCC(C)CC1 65515651 NMTNTYMATDFPNM-UHFFFAOYSA-N 248.392 1.741 0 40 BDAB Cn1ncc2c1CNC[C@H]2COc1cccnc1 306129130 HVJABHRJGBLZBQ-JTQLQIEISA-N 244.298 1.081 0 40 BDAB CNC(=S)Nc1cccc(N2CCCC2=O)c1 15480195 PRICKAXKTXBHOT-UHFFFAOYSA-N 249.339 1.730 0 40 BDAB CS[C@H](C)CNC(=O)CC1(O)CCCCC1 95434449 FNOWITYBFDEHIL-SNVBAGLBSA-N 245.388 1.939 0 40 BDAB CN1C(N)=NC(=O)/C1=C/c1c[nH]c2ccccc12 19913451 AAMOMFNMMXXVGM-WDZFZDKYSA-N 240.266 1.296 0 40 BDAB CC(C)NC(=O)CCOC(=O)C1=CCCC1 95434761 UCIXSZUDDALKCF-UHFFFAOYSA-N 225.288 1.555 0 40 BDAB CC(C)[C@H](N)C(=O)Nc1ccccc1O 70203919 CHUNMGAPUNYAGB-JTQLQIEISA-N 208.261 1.314 0 40 BDAB C[C@H](c1ccc(F)cc1)N1CCC[C@@H](N)C1=O 70494980 LTCIPWRLCAOSSM-BXKDBHETSA-N 236.290 1.836 0 40 BDAB in-vitro CCOc1cc(F)ccc1NC(=O)NOC 95951279 UEJJNUWFBQUKCV-UHFFFAOYSA-N 228.223 1.907 0 40 BDAB CCN(CC)CCNC(=O)c1cc(C)oc1C 72615542 KNAUCKZVEIKNDC-UHFFFAOYSA-N 238.331 1.968 0 40 BDAB CCN(CC)C(=O)OC[C@H]1CCCCN1 86229880 MAXSIEUAVJCGCR-SNVBAGLBSA-N 214.309 1.607 0 40 BDAB CN(C)C(=O)Cc1ccccc1NCCCO 75093255 JIMUNFNIYBTOAS-UHFFFAOYSA-N 236.315 1.112 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1 62713031 ASSXBMZBRHHCEP-WPRPVWTQSA-N 245.200 1.975 0 40 BDAB CC(C)c1cccc(-n2cc(CO)nn2)c1 52221208 ARXJDBXONOSFNK-UHFFFAOYSA-N 217.272 1.883 0 40 BDAB Cc1ccc(CC2CCN(CCO)CC2)nc1 72356901 BSLMUZCZAPUXDO-UHFFFAOYSA-N 234.343 1.637 0 40 BDAB Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)on1 71282205 CRAKSNUNNNVEJS-SFYZADRCSA-N 238.243 1.278 0 40 BDAB O=C1C[C@@H](C(F)F)Cc2nc(S)ncc21 217648714 KEGSJHZSEBVUQA-BYPYZUCNSA-N 230.239 1.776 0 40 BDAB c1cnc(N2CCOCC2)c([C@@H]2CCCN2)c1 72216204 GHRDRJWPDHAYNE-LBPRGKRZSA-N 233.315 1.343 0 40 BDAB CCN1CCN(c2ncc([C@@H](C)N)cc2C)CC1 72222591 ZGJZPLGDSGFAKM-GFCCVEGCSA-N 248.374 1.552 0 40 BDAB Nc1nccc([C@H]2CCCN(CC3CC3)C2)n1 72350807 BACIVSYUCIPNOF-NSHDSACASA-N 232.331 1.648 0 40 BDAB Nc1nc(S)n2c(n1)nc1ccccc12 39270896 JDMOOYOHGBNQDM-UHFFFAOYSA-N 217.257 1.148 0 40 BDAB CC(C)CC(=O)CNC(=O)C(F)(F)F 72206816 TZMVPDWDEHYLMY-UHFFFAOYSA-N 211.183 1.280 0 40 BDAB CCOC(=O)[C@H](CCOC)C(=O)C(F)(F)F 43464416 RXPCRZZJBBPYIV-ZCFIWIBFSA-N 242.193 1.334 0 40 BDAB Cn1cccc1C(=O)N1CCOC2(CCCC2)C1 89756717 ASYBNPSBPBBUIL-UHFFFAOYSA-N 248.326 1.810 0 40 BDAB CN(C)c1ncccc1CNC(=O)N1CCCC1 46300213 RRDBWOJODVVSMO-UHFFFAOYSA-N 248.330 1.453 0 40 BDAB Cc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)n1 40493258 NYNBILORUCUOGJ-QWRGUYRKSA-N 234.299 1.639 0 40 BDAB COC(=O)[C@]12C[C@H]1C(=O)c1ccc(OC)cc1O2 85392947 HAFRCXKTFRPVGY-ZANVPECISA-N 248.234 1.202 0 40 BDAB COC1CN(c2ncccc2C(F)(F)F)C1 618254348 ZYHWEXWTEMZTIY-UHFFFAOYSA-N 232.205 1.935 0 40 BDAB CCC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 44466910 NZVWBUDPSGZDJO-GFCCVEGCSA-N 233.267 1.607 0 40 BDAB COc1cc(N2CCOCC2=O)ccc1Cl 199779441 YPRBBWKUZPFTFQ-UHFFFAOYSA-N 241.674 1.712 0 40 BDAB CC[C@@H]1[C@@H](O)CCN1C(=O)OC(C)(C)C 82370298 QLNZIWCMCVTDIC-BDAKNGLRSA-N 215.293 1.767 0 40 BDAB O=C(CF)Nc1ccc(Br)cn1 89229003 QPKKKIFRNYLGFC-UHFFFAOYSA-N 233.040 1.752 0 40 BDAB CNCCN1CCN(c2ccccc2C)CC1 96523959 DBDDFDYBUUAMLG-UHFFFAOYSA-N 233.359 1.336 0 40 BDAB CONC(=O)NC[C@@H](C)c1cccc(C)c1 96421405 DRGDVYPNIDYCLU-SNVBAGLBSA-N 222.288 1.959 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(C(=O)O)C1 96893838 BKMZZZVRNHEHLG-QPUJVOFHSA-N 241.287 1.718 0 40 BDAB CN[C@@H](C(=O)O)[C@H](C)OCc1ccccc1 147029517 QIBXPQVJECBKPY-GXSJLCMTSA-N 223.272 1.264 0 40 BDAB CC(=O)N1CCC[C@H](NCc2ccccc2)C1 95410990 STIQGZKMNPPCSN-AWEZNQCLSA-N 232.327 1.787 0 40 BDAB CC(=O)c1ccc2c(c1)C(F)(F)C(=O)N2 95774158 JMHXINVNEPEARH-UHFFFAOYSA-N 211.167 1.933 0 40 BDAB C[C@@H]1CCc2nnc(N3CC[C@H](N)C3)cc2C1 96530199 XNNZPBZAFMQZCC-KOLCDFICSA-N 232.331 1.139 0 40 BDAB COCCNC(=O)N[C@@H](C)Cc1ccoc1 84733184 UVMGIQXJKNNHCR-VIFPVBQESA-N 226.276 1.156 0 40 BDAB O=C(C1CCCCC1)N1C[C@H]2CCN[C@H]2C1 96054100 ZXCKYFDMNLDRRC-NEPJUHHUSA-N 222.332 1.387 0 40 BDAB O=C(OCCOc1cccnc1)C1CC1 96442243 LXWUPUBMYLWWNB-UHFFFAOYSA-N 207.229 1.414 0 40 BDAB Cn1c(O)cc(-c2ccncc2)nc1=S 253622634 YNVLCQQPWFDIRD-UHFFFAOYSA-N 219.269 1.917 0 40 BDAB Cc1nn(C(C)C)cc1CNCc1ccn(C)n1 256053732 SPSOSYAEQHMBOR-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB Cc1nc(O)cc([C@]2(C)CCCN(C)C2)n1 257203333 APOSKJNSEVWAAJ-GFCCVEGCSA-N 221.304 1.474 0 40 BDAB CCCn1nc(C)cc1CNCc1ccn(C)n1 256054121 UZQCOVQOOAZCLD-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB COCC[C@H]1CCOC12CCN(C(C)=O)CC2 585105343 UKTKOKQPLVFKGR-LBPRGKRZSA-N 241.331 1.441 0 40 BDAB C[C@@H]1C[C@H](NC[C@H](O)CO)CC(C)(C)C1 4803903 IMTMQBHEIQEOEX-VWYCJHECSA-N 215.337 1.144 0 40 BDAB CC(C)(C)OC(=O)N1CCC2(CO)CC1C2 953118713 FOOJCJIKLCHCSB-UHFFFAOYSA-N 227.304 1.768 0 40 BDAB Cc1ccc(SC[C@H](N)C(=O)O)c(C)c1 45558792 QMZQFHPIZQSJSG-VIFPVBQESA-N 225.313 1.807 0 40 BDAB in-vitro Cc1ccccc1C[C@H](C(=O)O)N1CCOCC1 41302935 ITUMENJKIGTDHT-CYBMUJFWSA-N 249.310 1.323 0 40 BDAB c1cnc(-c2cncs2)c(C[C@H]2CCNC2)n1 205686479 GSPHLHVOYYNWQU-SECBINFHSA-N 246.339 1.752 0 40 BDAB O=C1CCC[C@@H](c2cnc(O)nc2O)C1 261507583 KAXJCQYEUPWIDR-ZCFIWIBFSA-N 208.217 1.115 0 40 BDAB in-vitro COc1ccc(OCc2noc(CCN)n2)cc1 19786268 LHMHOHLHJCWKJK-UHFFFAOYSA-N 249.270 1.158 0 40 BDAB Cc1ncc(C(=O)NC2CCCC2)c(C)n1 19936908 XDUCSGOPJNXETB-UHFFFAOYSA-N 219.288 1.766 0 40 BDAB O=C(c1cccc(F)c1)N1CC(n2nccn2)C1 1848853079 DOKZVVMRIRDWQU-UHFFFAOYSA-N 246.245 1.114 0 40 BDAB COCC(=O)N[C@H](C)c1nc2ccccc2n1C 200700 ZRSAGFPOUQVJJT-SECBINFHSA-N 247.298 1.397 0 40 BDAB COC(=O)C[C@@H](N)c1ccc(OC(F)F)cc1 20577487 PIZODTVQRJPXQY-SECBINFHSA-N 245.225 1.851 0 40 BDAB CNC(=O)[C@@H](C)n1cc(-c2ccccc2)cn1 227165781 RDBUERPZFGBGAL-SNVBAGLBSA-N 229.283 1.857 0 40 BDAB c1ccc(N[C@@H]2COC3(CCNCC3)C2)nc1 306140978 VICHWBFYSUMIEL-NSHDSACASA-N 233.315 1.405 0 40 BDAB CC[C@](C)(C(=O)OC)N1C[C@H](C)O[C@H](C)C1 22123509 IUOXSJDTMHVUNH-JFGNBEQYSA-N 229.320 1.437 0 40 BDAB COC(=O)CCn1cnc2sccc2c1=O 20361787 CLCNTMUSMXOORH-UHFFFAOYSA-N 238.268 1.021 0 40 BDAB COc1ccnc(N2C[C@@H]3CCC[C@@]3(CO)C2)n1 1888843660 PGQQIFFOVQVTBA-GWCFXTLKSA-N 249.314 1.084 0 40 BDAB C[C@@H]1COCCN1Cc1nc(C(C)(C)C)no1 40511827 CCRXSTBWZRFIJP-SECBINFHSA-N 239.319 1.588 0 40 BDAB Cc1ccc(C(=O)N2CCSCC2)o1 40542042 JKJKKNJHKQCWEK-UHFFFAOYSA-N 211.286 1.777 0 40 BDAB C[C@@H](O)CN1CCN(Cc2ccccc2)CC1 32089886 JBYHHQGWFKBNMP-CYBMUJFWSA-N 234.343 1.185 0 40 BDAB O=C(O)c1ccc(-c2cccnc2)[nH]c1=O 32625215 PVZPPPFCSRLPSW-UHFFFAOYSA-N 216.196 1.135 0 40 BDAB in-vitro O=C(O)Cc1csc(Cc2ccccn2)n1 32627380 KVSHSFJYIBHWOG-UHFFFAOYSA-N 234.280 1.756 0 40 BDAB in-vitro CN(C)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 32820084 HAHACJYBNLPSRI-SNVBAGLBSA-N 225.675 1.732 0 40 BDAB O=C(O)[C@H]1CCCCN1C(=O)c1ccoc1 21959177 MKVHSYSHMBGHMF-SECBINFHSA-N 223.228 1.359 0 40 BDAB O=C(/C=C/c1ccccc1)NC1=NCCS1 513844 SLIMEDXLIOBFBM-VOTSOKGWSA-N 232.308 1.919 0 40 BDAB CCc1nc(COc2ccc(C(=O)O)cc2)no1 42321861 XLGUJBZTDMBEOA-UHFFFAOYSA-N 248.238 1.909 0 40 BDAB in-vitro CC(=O)Oc1ccc(C(=O)NC(C)C)cc1 49684 BDCDISLVMBJTKE-UHFFFAOYSA-N 221.256 1.750 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(F)cc1 3160584 VJOVAFRZVJBZHA-UHFFFAOYSA-N 224.235 1.290 0 40 BDAB N[C@H](Cc1ccccc1)C(=O)Nc1cccnc1 1591222 DVQVJRFKIRFPAA-CYBMUJFWSA-N 241.294 1.590 0 40 BDAB CC(C)C[C@](N)(C(=O)O)c1ccccc1 1685201 MKHYJHOWNHXJAH-GFCCVEGCSA-N 207.273 1.971 0 40 BDAB COC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1c1ccccc1 1701140 FEAWPMCUFZGKME-GHMZBOCLSA-N 248.278 1.895 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2NC(N)=O 3846356 OOPLNNMLLHEVPE-AMXGMDGSSA-N 210.277 1.049 0 40 BDAB CNC(=O)CSc1ncc2ccccn12 24715524 KXNXPOXFVRKIJH-UHFFFAOYSA-N 221.285 1.172 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](CN2)C1 106575821 MERPNGVRBNBTQH-BDAKNGLRSA-N 212.293 1.215 0 40 BDAB c1ccc(CCNC2=NCCS2)cc1 3289287 WMGJVTLPBGGVBQ-UHFFFAOYSA-N 206.314 1.922 0 40 BDAB in-vitro Cc1nnc(COc2ccc(C(=O)O)cc2)o1 8731381 MFKPSQHWMXEKJP-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB COc1ccc([C@@H]2CC[C@@H](C(=O)O)N2)cc1 1665546 NQDZIUKATYIJFZ-QWRGUYRKSA-N 221.256 1.573 0 40 BDAB O=C(O)/C=C/c1cnc2ccccc2n1 1605917 QJNZVVWLYVQBPQ-AATRIKPKSA-N 200.197 1.728 0 40 BDAB in-vitro Cc1cccc(OCCN2CCC[C@@H]2C(=O)O)c1 35302176 UBNGNCKEVBZRHC-CYBMUJFWSA-N 249.310 1.923 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 101527066 CDJVJVQZLRKDHG-PRULPYPASA-N 247.342 1.975 0 40 BDAB c1cc(N2CCNCC2)c2ccncc2c1 26895985 MUBNVVQOLQPCFS-UHFFFAOYSA-N 213.284 1.644 0 40 BDAB Nc1cccnc1N(CCO)C1CCCCC1 44414798 XDBQVGYELCIZOY-UHFFFAOYSA-N 235.331 1.795 0 40 BDAB O[C@H]1CC[C@@H]([C@H]2C[C@@H]3CC[C@@H]2C3)C[C@H]1O 100251089 SGUPAOBRTOEZCB-RBBWPXTMSA-N 210.317 1.945 0 40 BDAB CCOC(=O)[C@@H]1Oc2ccc(Cl)cc2C1=O 104162744 RMYBROFXHSVTSV-SNVBAGLBSA-N 240.642 1.847 0 40 BDAB CC(C)CCNC(=O)C(=O)NCc1ccccc1 2321275 YJSOEFATLBQHOS-UHFFFAOYSA-N 248.326 1.465 0 40 BDAB C1CC(CNCC2CCOCC2)CCO1 59683289 KIEWALMBEJMNTD-UHFFFAOYSA-N 213.321 1.429 0 40 BDAB COC(=O)c1c(Cl)cnn1C(C)C 116157790 MFVKNIRJUQBJGC-UHFFFAOYSA-N 202.641 1.904 0 40 BDAB CC(=O)CC[C@]1(c2ccccc2)NC(=O)NC1=O 61966036 GEEIXYVHFGQLNB-CYBMUJFWSA-N 246.266 1.091 0 40 BDAB CCn1cc(CSCC(=O)O)cn1 12394761 ZQTNCRHTSPCGLN-UHFFFAOYSA-N 200.263 1.221 0 40 BDAB CC(=O)N[C@@H](CC(=O)N(C)C)c1ccccc1 12911193 HBTSLNGOUSYJGP-LBPRGKRZSA-N 234.299 1.342 0 40 BDAB Cc1cc(C(=O)N2CCCC[C@H]2C)no1 13363654 FAJVBRVWNKCXEP-MRVPVSSYSA-N 208.261 1.998 0 40 BDAB C[C@H](NC(=O)C1CCC1)C(=O)NC(C)(C)C 49428536 DGRQEKWTQQMWIK-QMMMGPOBSA-N 226.320 1.206 0 40 BDAB CCn1ccc(C(=O)Nc2ccccn2)n1 27971156 TYWLMISLESKRMN-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB Cn1cc([S@](C)=O)c(=O)c2ccc(F)cc21 4611821 UYGONJYYUKVHDD-MRXNPFEDSA-N 239.271 1.415 0 40 BDAB investigational O=Cc1cc(F)ccc1N1CCOCC1 14628792 NWHGWDIHGAODKI-UHFFFAOYSA-N 209.220 1.475 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C)CC)C1 5664841 VORBWSQBONXIFR-QWRGUYRKSA-N 241.331 1.834 0 40 BDAB CC(C)OC(=O)CNC(=O)C1CCCC1 71846592 LJKZEYVSTMPGMO-UHFFFAOYSA-N 213.277 1.244 0 40 BDAB Cc1cccc([C@H]2CNC[C@H](C(=O)O)C2)c1 82162763 PEHQSBXOLSTCDA-VXGBXAGGSA-N 219.284 1.773 0 40 BDAB Cc1ncccc1C(=O)N1C[C@H](C)N[C@H](C)C1 94649198 DASVEWZVWNZLIE-AOOOYVTPSA-N 233.315 1.212 0 40 BDAB C/C=C/C=C/C(=O)N1[C@H](C)CN(C)C[C@H]1C 95440480 PECHLAUPQHIOCE-WBLVSINRSA-N 222.332 1.670 0 40 BDAB C[C@@H](c1ccc(F)cc1)N1CCC[C@H](N)C1=O 70494977 LTCIPWRLCAOSSM-CABZTGNLSA-N 236.290 1.836 0 40 BDAB in-vitro Cc1cc(C)n(C2CN(Cc3cnn(C)c3)C2)n1 72268747 YSIOKXSRHILCBX-UHFFFAOYSA-N 245.330 1.290 0 40 BDAB CCC(=O)NCCc1nc(-c2ccccc2)n[nH]1 97143695 KNIMSHLKHKHAIC-UHFFFAOYSA-N 244.298 1.540 0 40 BDAB CCOC(=O)c1n[nH]c(-c2cccnc2)n1 71048963 YYBZOGZYIMDIRE-UHFFFAOYSA-N 218.216 1.043 0 40 BDAB in-vitro OCC1(CSc2ccc(F)cc2)COC1 75108779 WCPRITHEGSWFKF-UHFFFAOYSA-N 228.288 1.927 0 40 BDAB CCCNC(=O)c1ccc2c(c1)nnn2C 64552190 ABOIPROYHPMZAZ-UHFFFAOYSA-N 218.260 1.108 0 40 BDAB CCc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 409187892 CMLOPHQETUKFQI-DHZHZOJOSA-N 230.267 1.772 0 40 BDAB O=C1C=C(Nc2ccc(O)c3ncccc23)CN1 524732866 VSXKTWFVVWFSNX-UHFFFAOYSA-N 241.250 1.366 0 40 BDAB O=C(NC(=O)c1ccccc1)Nc1nncs1 219626465 MNOKNAHSUHHZNH-UHFFFAOYSA-N 248.267 1.500 0 40 BDAB c1cnc2c(c1)nc(C1CC1)n2C[C@H]1CO1 75974350 JMVRWZSSHKXLFK-VIFPVBQESA-N 215.256 1.708 0 40 BDAB Nc1ccc2[nH]c3c(c2c1)[C@@H](C(=O)O)CC3 217911302 AMVBFQLZYPRBOT-ZETCQYMHSA-N 216.240 1.865 0 40 BDAB CC(C)c1ccc([C@@H]2CNC(=O)[C@@H]2C(=O)O)cc1 77416280 XAPHZMRTRNRBNY-NWDGAFQWSA-N 247.294 1.724 0 40 BDAB O=C1CCN(Cc2ccccc2)C[C@H]1F 79033341 NHZRJWVGVLVWFX-LLVKDONJSA-N 207.248 1.800 0 40 BDAB CN(C)c1oc(C=O)cc1Br 39426301 XLHNDEMJBOFHQJ-UHFFFAOYSA-N 218.050 1.921 0 40 BDAB c1c(CN2CCCC2)nc2n1CCCN2 72226592 PEOSFBRCLZUQOW-UHFFFAOYSA-N 206.293 1.295 0 40 BDAB C1CNC[C@@H](CCCN2CCOCC2)C1 34449398 AQXWAAMFWWPWLC-GFCCVEGCSA-N 212.337 1.098 0 40 BDAB Cc1cc(C(=O)O)cc(=O)n1Cc1ccccc1 218265641 FDNKUFAPHIKBLG-UHFFFAOYSA-N 243.262 1.903 0 40 BDAB CCOC(=O)c1ccc2c(c1)C(=O)NC2 77052788 RZYGNJUDZYBZBU-UHFFFAOYSA-N 205.213 1.107 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CNC2CC2)C1 72194524 MAJQJMXQZAKIHB-SNVBAGLBSA-N 240.347 1.995 0 40 BDAB CON(C)C(=O)c1ccncc1Cl 84199291 FHDAKKONNFZMDR-UHFFFAOYSA-N 200.625 1.368 0 40 BDAB COc1ccc(OC)c(C(=O)N(C)OC)c1 40161998 MQDDPEOEMOCNSP-UHFFFAOYSA-N 225.244 1.337 0 40 BDAB CNC(=O)c1cccnc1N[C@H]1C=CCCC1 89392102 QSOBTSXCQAYRTN-JTQLQIEISA-N 231.299 1.962 0 40 BDAB COc1ccc(C(=O)c2nccs2)cn1 43210657 JRMWFXIRFBAION-UHFFFAOYSA-N 220.253 1.778 0 40 BDAB C[C@H](N)C(=O)N(Cc1ccsc1)C1CC1 40492088 GEYGBINJHMYAGS-QMMMGPOBSA-N 224.329 1.586 0 40 BDAB COc1ccc(C(=O)CCCC(=O)O)cn1 43210588 JITCYTVJGKKRSI-UHFFFAOYSA-N 223.228 1.528 0 40 BDAB O=C1c2cccc(F)c2CN1[C@@H]1CCCNC1 98213959 QXLBBIASRURMAJ-SECBINFHSA-N 234.274 1.534 0 40 BDAB Nc1cc(CN2CCOCC2)cc(Cl)n1 95836944 CMUGDGCSPXSBHM-UHFFFAOYSA-N 227.695 1.149 0 40 BDAB O=C(O)c1[nH]nc(OCC2CC2)c1Cl 96510765 CELFLUJBXFYNQN-UHFFFAOYSA-N 216.624 1.550 0 40 BDAB CC(=O)N1CC[C@H]2[C@H]1CCN2Cc1ccccn1 96184730 RZVXZRNBLNJKJQ-UONOGXRCSA-N 245.326 1.277 0 40 BDAB COC(=O)/C=C\[C@@H](N)Cc1ccccc1 91365983 GIBLLUQATZGTAM-SKVAFPRGSA-N 205.257 1.286 0 40 BDAB O[C@@H](COC1CCCCC1)CN1CCCC1 96305978 YUEGAZAAVDQSCA-GFCCVEGCSA-N 227.348 1.792 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1cccc(N)c1 96524828 SXINRXGUKVZZGX-KCJUWKMLSA-N 242.344 1.092 0 40 BDAB O=C1CCOC[C@@H]2NC[C@@H](c3ccccc3)[C@H]12 95951741 BIJGQBOZMHKTNQ-OBJOEFQTSA-N 231.295 1.348 0 40 BDAB C[C@@H]1CC[C@H](C(=O)N2C[C@@H]3CCC[C@H]3C2)O1 248229710 QTJYPFUQILWWSA-NOOOWODRSA-N 223.316 1.812 0 40 BDAB COC(=O)C1(C(=O)OC)C[C@H]1c1ccccc1 38284461 HEDVHUQQVZUKBN-JTQLQIEISA-N 234.251 1.506 0 40 BDAB CS(=O)(=O)Nc1ccc(N)cc1Cl 20157147 HPJMGYQKFKWAFD-UHFFFAOYSA-N 220.681 1.294 0 40 BDAB in-vitro COc1ccc(CN)c(OC(F)F)c1 40888160 UJXXXXSYTLMOFI-UHFFFAOYSA-N 203.188 1.755 0 40 BDAB in-vitro CCN(C(=O)C(C)(C)N)C1CCCCC1 40920226 FWIZYLFCNNSATK-UHFFFAOYSA-N 212.337 1.905 0 40 BDAB CC[C@@H](C(=O)O)[S@@](=O)c1ccc(C)cc1 40955443 WHZFEMFXJCAZJS-ZUZCIYMTSA-N 226.297 1.966 0 40 BDAB CSc1nc(=O)cc(O)n1-c1ccccc1 101848108 BTCNZRGPEZLJHV-UHFFFAOYSA-N 234.280 1.660 0 40 BDAB Nc1n[nH]c2nc(C(F)(F)F)ccc12 68593674 OHVUCFMMMBIQOT-UHFFFAOYSA-N 202.139 1.559 0 40 BDAB CC(F)(F)COCC(O)COCC(C)(F)F 1083809213 ZADOPUCJKKSGFV-UHFFFAOYSA-N 248.216 1.691 0 40 BDAB O=C(NC[C@](O)(c1ccco1)C1CC1)C1CCC1 75154844 GODBIRVVRGELQK-CQSZACIVSA-N 249.310 1.794 0 40 BDAB COC(=O)c1ccc(N2CCNCC2)c(F)c1 90513334 OOQVRLBVSZGEPA-UHFFFAOYSA-N 238.262 1.022 0 40 BDAB O=C(Nc1ccon1)C1CC(F)(F)C1 755764031 UOMOKDLLTJOGCV-UHFFFAOYSA-N 202.160 1.658 0 40 BDAB CCC1(O)CCN(S(=O)(=O)C2(C)CC2)CC1 574704570 ONFXWIRVFRMGMM-UHFFFAOYSA-N 247.360 1.106 0 40 BDAB CC(C)N1CCO[C@@](CO)(Cc2ccccc2)C1 1615190665 BJFXCSLUTTUAQL-HNNXBMFYSA-N 249.354 1.701 0 40 BDAB CC[C@H]1CN(CC=C(C)C)CCN1C[C@H](C)O 106906717 JCBPPCUWIIQAGL-KBPBESRZSA-N 240.391 1.730 0 40 BDAB O=C(O)CCN1CCCSC1=S 5048885 DVDHDSUZGVCXKD-UHFFFAOYSA-N 205.304 1.185 0 40 BDAB Cc1nc([C@@H]2CCCNC2)c2cccnc2n1 19240644 CFCJZXNAIPEHKE-SNVBAGLBSA-N 228.299 1.800 0 40 BDAB Brc1ncn2c1CCCC2 107369035 YOKUXJMLZSXEHU-UHFFFAOYSA-N 201.067 1.982 0 40 BDAB in-vitro c1cnc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)nc1 1889059885 VAJGHGIPXJUZHA-VXGBXAGGSA-N 244.342 1.397 0 40 BDAB Cc1ccc(C)c(NC(=O)CCn2cnnn2)c1 4721499 KDRCECLFHOINEM-UHFFFAOYSA-N 245.286 1.319 0 40 BDAB CC(C)[C@H](Cn1ccnn1)NC(=O)C(C)(C)C 575616733 ORVJGYGOJQVWEA-JTQLQIEISA-N 238.335 1.465 0 40 BDAB CCN(C/C=C/c1ccccc1)[C@@H]1CCNC1=O 282379979 OKCUERLRLQJWCC-VIIAAUOXSA-N 244.338 1.910 0 40 BDAB N[C@@H](C(=O)O)C1C2CC3CC(C2)CC1C3 75618187 QHBKDONXFKTUGL-BIOWIUNJSA-N 209.289 1.471 0 40 BDAB CCn1cc(CNC[C@@H]2CCCN(C)C2)cn1 50539769 MNEPNQLUPYFZLC-LBPRGKRZSA-N 236.363 1.334 0 40 BDAB Cc1nc(N2CCCC2)c(Cl)c(=O)[nH]1 32911356 UWQVOKUBVYDGMW-UHFFFAOYSA-N 213.668 1.332 0 40 BDAB COc1cccc(-c2ncc(C(=O)O)c(=O)[nH]2)c1 22124089 UJIVDKRPJUYDBA-UHFFFAOYSA-N 246.222 1.144 0 40 BDAB C[C@H](CN[C@H](C)CC(N)=O)c1ccccc1 78739033 KLPTWIHQIKNYJX-GHMZBOCLSA-N 220.316 1.644 0 40 BDAB COc1cc(O)c2c(c1)O[C@@H]1OCC[C@H]21 1624821 YNPOSBONXFRQDW-HQJQHLMTSA-N 208.213 1.623 0 40 BDAB CN(C)c1ncnc2c1ncn2-c1ccccc1 1666473 BEQSNWORIAQMKC-UHFFFAOYSA-N 239.282 1.882 0 40 BDAB C[C@H]1C(=O)c2ccccc2C[C@H]1C(=O)O 1706053 STLLISJYFRHOLQ-GMSGAONNSA-N 204.225 1.762 0 40 BDAB C[C@]1(C(=O)O)CC(Cl)=CC[C@@H]1C(=O)O 1707307 CPEAUYHJHFGAAP-MUWHJKNJSA-N 218.636 1.695 0 40 BDAB Cn1ccc(NC(=O)c2c(Cl)cnn2C)n1 2774781 CAONZKRYLYFXER-UHFFFAOYSA-N 239.666 1.059 0 40 BDAB c1ccc2c(c1)CCN([C@H]1CCNC1)C2 42783318 AAWMJVYGGSJHJZ-ZDUSSCGKSA-N 202.301 1.407 0 40 BDAB in-vitro O=C(Cc1ccccc1)NCc1ccncc1 4117026 SHCXGJHICMETQC-UHFFFAOYSA-N 226.279 1.941 0 40 BDAB COc1ccc(C(=O)Cn2ccsc2=N)cc1 4661200 DIDYGQJPWMPGHS-UHFFFAOYSA-N 248.307 1.921 0 40 BDAB CN(C)[C@H]1CCN(c2cccc(Cl)n2)C1 34538203 XIESZHKIMVIQCK-VIFPVBQESA-N 225.723 1.875 0 40 BDAB Cc1n[nH]c2c1[C@H](c1ccco1)N(C)C2=O 4909173 NDZCRFWFBZFKHP-JTQLQIEISA-N 217.228 1.486 0 40 BDAB CNCCCNCc1cccc(OC)c1OC 8377213 VAEPTQGKHMMDAV-UHFFFAOYSA-N 238.331 1.403 0 40 BDAB COC(=O)[C@]12[C@@H]3[C@H]4C[C@@H]1[C@@H]1[C@H]4[C@H]([C@@H]12)C3(F)F 100039463 HZUCKQVPGJAKGK-JFBYDXKBSA-N 226.222 1.553 0 40 BDAB C[C@H]1NC(=S)N([C@@H]2COc3ccccc32)C1=O 58477798 HJAGQZAKWVJXBV-VXNVDRBHSA-N 248.307 1.225 0 40 BDAB O=C(O)CCC(=O)OC1CCCCC1 1926464 CQBVVSONJDUVEJ-UHFFFAOYSA-N 200.234 1.727 0 40 BDAB CCCc1noc([C@H](C)N2CCO[C@H](C)C2)n1 44586500 XEDWGQLNAMPTRL-ZJUUUORDSA-N 239.319 1.804 0 40 BDAB CNC(=S)N[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 102971873 YUXXYTLPJKIVSN-SGIHWFKDSA-N 212.362 1.905 0 40 BDAB O=C(NCC1(O)CCCC1)Nc1ccncc1 58173822 LLVZLLGJAJPYQC-UHFFFAOYSA-N 235.287 1.508 0 40 BDAB CCn1cc(CNc2cn(C)nc2C)c(C)n1 20350961 YIHRIPCTAJCAPO-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C(Nn1cnc2ccccc21)[C@H]1CCCO1 28079397 KCVGOUOBPNCRKH-LLVKDONJSA-N 231.255 1.285 0 40 BDAB C[C@H](O)[C@@H](O)Cc1c[nH]c2ccccc12 28538006 KNDNRTRSADQJMP-UFBFGSQYSA-N 205.257 1.452 0 40 BDAB C[C@@H](NC(=O)c1ccc(O)nn1)c1ccccc1 28652502 NJMMBDRGDWRYTN-SECBINFHSA-N 243.266 1.673 0 40 BDAB N[C@H](Cc1cccc(OC(F)(F)F)c1)C(=O)O 2528417 NIONQVYUGGCUHI-MRVPVSSYSA-N 249.188 1.540 0 40 BDAB O=C1CCC[C@@H]([C@H](C(=O)O)c2ccccc2)N1 65748704 YMVXGJVBWQZTTL-CMPLNLGQSA-N 233.267 1.524 0 40 BDAB in-vitro CC(=O)OCC(=O)NCc1ccc(Cl)cc1 3426079 PTCGDCQQZHSQDA-UHFFFAOYSA-N 241.674 1.519 0 40 BDAB O=C(Cn1cccn1)N[C@H]1CCc2ccccc21 12929658 PRNHAVAOJBVUNP-ZDUSSCGKSA-N 241.294 1.687 0 40 BDAB CCCO[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1 49411849 ZIWHTAPSYRZNGJ-SNVBAGLBSA-N 237.303 1.441 0 40 BDAB CN(C)CCC(=O)c1ccc2c(c1)OCCO2 4367656 ULRRNLQFGOXAHU-UHFFFAOYSA-N 235.283 1.592 0 40 BDAB CCNC(=O)NCCCNc1ccccc1 65549826 NQOCZUWXLOONKJ-UHFFFAOYSA-N 221.304 1.808 0 40 BDAB Cn1c(CNC2CCOCC2)nc2ccccc21 66989034 VXSTUPUERHABMS-UHFFFAOYSA-N 245.326 1.842 0 40 BDAB CNS(=O)(=O)c1cc(Cl)cc(Cl)c1 9459960 UGKXTBHRRYTDHH-UHFFFAOYSA-N 240.111 1.902 0 40 BDAB Cc1cnn([C@H](C)[C@H](C)N[C@@H]2CCOC2=O)c1 69491862 GZGXKOGLFZPGNI-HBNTYKKESA-N 237.303 1.046 0 40 BDAB CCCNC(=O)c1ccc(Cn2cccn2)o1 69420259 GFFCDJLWCKBBIQ-UHFFFAOYSA-N 233.271 1.664 0 40 BDAB O[C@@H](CNc1cccc(F)n1)COCC1CC1 71899535 GAPWNCAZUAOKQD-JTQLQIEISA-N 240.278 1.420 0 40 BDAB Cc1cnn(CCNCc2nc(C)ccc2O)c1 69897851 ODEBGJBXCVXHKT-UHFFFAOYSA-N 246.314 1.390 0 40 BDAB COC[C@@H](C)NC(=O)N(C1CC1)[C@@H](C)C1CC1 71921485 YNMMRVIUOGPFGD-ZJUUUORDSA-N 240.347 1.994 0 40 BDAB CCCCC[C@@H](NC(=O)C1CC1)C(=O)O 97036373 VKFHLFRXGNJQBC-SECBINFHSA-N 213.277 1.546 0 40 BDAB Cc1noc([C@H]2CCCN2C2CCOCC2)n1 72357353 GATBUTVPFKNQJA-LLVKDONJSA-N 237.303 1.694 0 40 BDAB C[C@H](C1CC1)n1nc2c(c1O)CCNC2 110751842 UQGHYBLHVUFZRP-SSDOTTSWSA-N 207.277 1.205 0 40 BDAB Cc1cc(C(F)(F)F)nc2c(N)cnn12 72209604 QJJLGWOLRZBWQY-UHFFFAOYSA-N 216.166 1.639 0 40 BDAB N[C@H](Cc1ccccc1)Cn1ccnc1 22115195 XDIMGPCJKRKQDL-GFCCVEGCSA-N 201.273 1.453 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(N)cc2)CCO1 22147520 WYVVVYRADMDZIP-SECBINFHSA-N 220.272 1.130 0 40 BDAB Nc1cnn(Cc2cccc(C(=O)O)c2)c1 36644437 QLCKRCFLPOGTLB-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB C[C@@H]1N[C@H](C(=O)O)C[C@@H]2c3ccccc3N[C@H]12 3847245 CNOJBKFHSAESSQ-MGCVSALHSA-N 232.283 1.399 0 40 BDAB biogenic Cc1cc([C@@H]2CCCN2)cnc1N1CCOCC1 72219322 AKXPRKXMSHWNLO-ZDUSSCGKSA-N 247.342 1.651 0 40 BDAB Cc1cc2c(=O)n(CC(=O)O)ccc2s1 32918616 AVMUDVBXDJIRPV-UHFFFAOYSA-N 223.253 1.456 0 40 BDAB COC(=O)C[C@@]12CC[C@](C)(OC1=O)C2(C)C 217633819 VRMHDTGUAQQPIL-RYUDHWBXSA-N 226.272 1.671 0 40 BDAB CCCNC(=O)c1cc2c([nH]c1=O)CC[C@H](C)C2 49551182 SPAPHMARFDVHGB-VIFPVBQESA-N 248.326 1.640 0 40 BDAB CCC(=O)N1CCc2ccccc2[C@H]1C(=O)O 44466913 NZVWBUDPSGZDJO-LBPRGKRZSA-N 233.267 1.607 0 40 BDAB CS(=O)(=O)N1CC[C@H](Cc2ccccc2)C1 82358259 LYZPZYCCODAIEN-GFCCVEGCSA-N 239.340 1.511 0 40 BDAB Cc1ccc(O)c(N2C[C@@H](C(=O)O)CC2=O)c1 45953712 DQYGOOVXIWRWEY-QMMMGPOBSA-N 235.239 1.138 0 40 BDAB NC[C@@H]1CCCN(c2ccc(F)cc2)C1=O 84013928 LBZCURRTDYGJML-VIFPVBQESA-N 222.263 1.527 0 40 BDAB COCCOCCOCC[C@@H]1CCCNC1 42771631 SDZLCPPRWILSNF-LBPRGKRZSA-N 231.336 1.056 0 40 BDAB CCc1ccc(CNC[C@H]2CCCO2)n1C 226019510 XUEQNBXBQKDOIE-CYBMUJFWSA-N 222.332 1.856 0 40 BDAB O=C(N[C@@H]1CNC[C@@H]1F)OCc1ccccc1 83317141 KZWUUEWPRQZDNF-WDEREUQCSA-N 238.262 1.223 0 40 BDAB CCOC(=O)[C@](C)(O)c1cccs1 95611823 KNFRQSABIJXJLP-SECBINFHSA-N 200.259 1.519 0 40 BDAB CCC[C@@H](N)CN(C)Cc1cn(C)nc1C 96523986 JFKBDHVBUAIJST-GFCCVEGCSA-N 224.352 1.288 0 40 BDAB O=C(Nc1cnn([C@H]2CCOC2)c1)c1ccco1 96123097 YBXGXJSGTSSVOQ-JTQLQIEISA-N 247.254 1.690 0 40 BDAB CCOCCC(=O)N(C)[C@H]1CCN(C)C[C@@H]1C 96422444 UKDYTTRSSAXBRW-RYUDHWBXSA-N 242.363 1.212 0 40 BDAB C[C@H](CC(=O)c1ccccc1)NC(=O)CN(C)C 97101907 PRJOLWXGCTXBTD-LLVKDONJSA-N 248.326 1.326 0 40 BDAB Cc1nn(C)c(C)c1S[C@@H](C)C(=O)O 256053062 PUXLPNQZQPGWNH-ZETCQYMHSA-N 214.290 1.602 0 40 BDAB Cc1c[nH]c([C@@H]2CN(C(=O)C(C)C)CCO2)n1 257319961 VUUCJTFMAQIGNW-JTQLQIEISA-N 237.303 1.274 0 40 BDAB Cc1cnc(C(=O)N2C[C@H]3C[C@H]2CS3)cn1 575607736 OWLAJWFYNHXUAP-DTWKUNHWSA-N 235.312 1.115 0 40 BDAB CCN1CCN(c2ccc(O)cc2)CC1 70925367 NIJCLRCKKHSEEO-UHFFFAOYSA-N 206.289 1.534 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H](F)CC12CNC2 953062938 YLDIHCUJPUQQIA-QMMMGPOBSA-N 230.283 1.307 0 40 BDAB COC(=O)c1cnc(N)c2sccc12 953034981 YLKSOTCMLHREQE-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB Cc1nc(NC2CCCC2)ncc1C(=O)O 72416075 JAHXWODMNWGZPR-UHFFFAOYSA-N 221.260 1.838 0 40 BDAB O=c1[nH]cnc2c1CN(c1ccc(Cl)cc1)C2 17428916 CYOIYORTYFJSTJ-UHFFFAOYSA-N 247.685 1.944 0 40 BDAB COc1cccc(-c2cc(CO)on2)c1 38540386 OGFUUEZYEKGLEB-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB in-vitro C[C@H]1C[C@@H](NCc2ccnn2C)CCO1 69891299 LRWOUURLVRSKOV-UWVGGRQHSA-N 209.293 1.077 0 40 BDAB C[C@H](O)[C@H](C)SCC(=O)N1CCCCC1 79073012 RUMXZKBXPZMOKG-UWVGGRQHSA-N 231.361 1.501 0 40 BDAB CCc1ccc(CN2C[C@@H]3C[C@]3(N)C2)cc1 96054891 RHCOBWPGWAVOJU-KBPBESRZSA-N 216.328 1.782 0 40 BDAB CC(=O)NCCc1ccc(C(C)=O)cc1 1673503 MWPMMSVYHPAOIO-UHFFFAOYSA-N 205.257 1.568 0 40 BDAB in-vitro Fc1cccc(I)n1 222953608 DHCKZTQDBHJMQI-UHFFFAOYSA-N 222.988 1.825 0 40 BDAB CC(C)(C)[C@H](CCO)NC1CSC1 308153256 POKDHAAKASGEKP-VIFPVBQESA-N 203.351 1.489 0 40 BDAB COC(=O)[C@@H](F)CNC(=O)OC(C)(C)C 238360606 OPQLRNAPBIXORO-LURJTMIESA-N 221.228 1.022 0 40 BDAB C[C@H]1CN(CN2CCCCC2=O)C[C@@H](C)O1 12341194 LADXOBIJTKLILR-PHIMTYICSA-N 226.320 1.066 0 40 BDAB Cc1cc(C)nc(N2CC(Cn3ccnc3)C2)n1 1889078503 FDRFLUNZWKPBIZ-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB c1cc2c(cc1C1CCNCC1)OCO2 34439359 VWKAAYHIHZSWTA-UHFFFAOYSA-N 205.257 1.882 0 40 BDAB CCNC[C@@H]1COc2cccc(OCC)c2O1 5340838 WYTWFSUJPMHZBN-SNVBAGLBSA-N 237.299 1.835 0 40 BDAB CCC1=N[C@H]2c3nsnc3C=C[C@H]2O1 5711256 NNYLGGXYDGQAJD-HZGVNTEJSA-N 207.258 1.813 0 40 BDAB CCCN1CCN(C[C@H]2CCCCN2)CC1 19511012 KIAOEGAODJCSGQ-CYBMUJFWSA-N 225.380 1.156 0 40 BDAB O=C(CCc1ccccc1F)N1CCNCC1 19684114 MXNMDMBGSMOTDE-UHFFFAOYSA-N 236.290 1.190 0 40 BDAB CCNS(=O)(=O)c1ccc(OC)c(OC)c1 249311 FVAWTPSWVOEWTR-UHFFFAOYSA-N 245.300 1.002 0 40 BDAB O=C(O[C@@H]1CC[C@H]2CO[C@@H]1O2)c1ccccc1 12375931 KOPDAWYQWUDPQJ-DMDPSCGWSA-N 234.251 1.747 0 40 BDAB O=C(NCCc1cccs1)[C@H]1[C@H]2CN[C@H]1C2 109164348 RHLNLLAUNALALC-MIMYLULJSA-N 236.340 1.015 0 40 BDAB COCCNC(=O)Cc1c(F)cccc1Cl 2153632 WKNUHOWUHNQXJV-UHFFFAOYSA-N 245.681 1.784 0 40 BDAB O=C(O)c1nsnc1-c1ccccc1 33961767 CODCDRVVTNWHKW-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@@H](C(=O)O)C1 100100729 SXGHENXTHRGIPQ-LJGSYFOKSA-N 200.234 1.439 0 40 BDAB CC1=CC[C@@H]2C(=O)N(c3cc(C)on3)C(=O)[C@@H]2C1 100639177 WCFKYBKMASJUKU-VHSXEESVSA-N 246.266 1.829 0 40 BDAB Cc1cc(NC(=O)CN2CCSC2=O)no1 40467612 CEJHGOUZMULZPK-UHFFFAOYSA-N 241.272 1.090 0 40 BDAB C[C@@H](NC(=O)NC1CC1)c1cccnc1 20538906 SLUZKXHCKCYZRL-MRVPVSSYSA-N 205.261 1.604 0 40 BDAB O=C(O)Cc1cc2ccccc2[nH]c1=O 32627476 BWBWECCBFYVYEH-UHFFFAOYSA-N 203.197 1.155 0 40 BDAB in-vitro Cc1ccc(C)c(C(=O)N2CCC[C@@H](N)C2)c1 41028516 RPKLPBBLNWJEIR-GFCCVEGCSA-N 232.327 1.867 0 40 BDAB Oc1ccc2nc(N3CCOCC3)sc2c1 21522850 XRQSMBADERZPGX-UHFFFAOYSA-N 236.296 1.839 0 40 BDAB CC[C@@H](C)Nc1nc(OC)nc(N(C)C#N)n1 492775 DZIHEZJQEPDHCL-SSDOTTSWSA-N 236.279 1.008 0 40 BDAB NC(=O)CCC(=O)c1ccc(Cl)s1 33029052 MZHUCXVLEKPZKG-UHFFFAOYSA-N 217.677 1.850 0 40 BDAB Cc1cnc(C(=O)NCCc2cccs2)cn1 21911675 GXFRALYRVRRLKW-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB C[C@@H](Cc1ccco1)NC(=O)c1cnccn1 33206668 LTDKYQZGMQYAHQ-VIFPVBQESA-N 231.255 1.431 0 40 BDAB CC(C)NCC1CCN(c2cccnn2)CC1 53664755 UAUSGYJHGLJGQR-UHFFFAOYSA-N 234.347 1.691 0 40 BDAB CC(=O)NCc1ccc(OC(F)F)cc1 47531515 QFULNIDEXJIJCJ-UHFFFAOYSA-N 215.199 1.924 0 40 BDAB CC(=O)n1c(=O)n(C(C)=O)c2ccccc21 369670 NYDYDCXECAUNTP-UHFFFAOYSA-N 218.212 1.123 0 40 BDAB CCNC(=O)CSc1nc2ccccc2[nH]1 985986 QULVYDUURKVQKI-UHFFFAOYSA-N 235.312 1.791 0 40 BDAB Cc1noc([C@H](C)N2C[C@H](C)O[C@H](C)C2)n1 42651698 OYDSBAXHMHLHHK-YIZRAAEISA-N 225.292 1.548 0 40 BDAB c1csc(CN2CC[C@H]3CNCC[C@H]32)n1 107254787 QJEQDJYDJNMIBW-VHSXEESVSA-N 223.345 1.327 0 40 BDAB COC(=O)c1ccc2c(c1)NCC[S@]2=O 43827617 ZXMCTTJSFLNWHF-HNNXBMFYSA-N 225.269 1.006 0 40 BDAB CCc1nn(C)c(CC)c1CNc1nncn1C 97102133 CBKKLPOMBVJQAX-UHFFFAOYSA-N 248.334 1.286 0 40 BDAB CCNC(=O)CN(CC)[C@@H]1C[C@H]2CC[C@H]1C2 108157178 UDNZNWQIVAQHKD-SDDRHHMPSA-N 224.348 1.633 0 40 BDAB FC(F)(F)c1nnc(C2CCNCC2)o1 62152450 BCCICRHQTROSEA-UHFFFAOYSA-N 221.182 1.555 0 40 BDAB CC1CCC(Nc2ccc3nnnn3n2)CC1 12790899 XIJYVHNJVNSUJN-UHFFFAOYSA-N 232.291 1.510 0 40 BDAB CC(C)C(=O)NCCNC(=O)[C@H]1CC=CCC1 12740623 BIDDYMDTWHEEKF-NSHDSACASA-N 238.331 1.231 0 40 BDAB C[C@H]1CN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1 102254709 NEZSMDLNKQUADI-FPYNETTCSA-N 235.327 1.834 0 40 BDAB O=C([C@@H]1CCCN1)N1CCC[C@@H]1C1CCCC1 45088268 JYLQHMFAGJBLPQ-QWHCGFSZSA-N 236.359 1.920 0 40 BDAB in-vitro CC(=O)c1ccc(C(=O)Nc2ccn(C)n2)s1 12824079 GTHDFVPPTGXFBB-UHFFFAOYSA-N 249.295 1.937 0 40 BDAB Cc1nn(Cn2ccc(N)n2)c(C)c1Cl 2535112 QVBQXAPYULZRFG-UHFFFAOYSA-N 225.683 1.438 0 40 BDAB CNc1ncc(CNCc2ccco2)cn1 62717469 GZDUXBBGFAKNKD-UHFFFAOYSA-N 218.260 1.401 0 40 BDAB COC(=O)C[C@H](C)NC(=O)Nc1cccs1 72311278 WDYPNPWYTNJMNR-ZETCQYMHSA-N 242.300 1.821 0 40 BDAB O=C1CCc2cncc(Br)c2N1 49582307 PGDKSQDNDDAXRK-UHFFFAOYSA-N 227.061 1.729 0 40 BDAB CCC(C)(C)C(=O)N[C@H]1CCSC1=O 4141209 KTINZNOSKJRKNH-ZETCQYMHSA-N 215.318 1.571 0 40 BDAB O=C([C@@H]1CCOC1)N1CCO[C@H]2CCCC[C@H]21 69355760 ACSSLCFQZIEIEY-UTUOFQBUSA-N 239.315 1.193 0 40 BDAB C1=C(c2ccc3c(c2)OCCO3)CCNC1 19811406 MSKDFDIPRSVKEO-UHFFFAOYSA-N 217.268 1.835 0 40 BDAB in-vitro Cc1noc(Cn2nnc3ccccc32)n1 96402284 UIRLSHKHKLFHRW-UHFFFAOYSA-N 215.216 1.171 0 40 BDAB COc1ccc(-c2ccc(=O)[nH]n2)cc1OC 6747063 ZHNHPPJSMFUHRS-UHFFFAOYSA-N 232.239 1.454 0 40 BDAB CCC(=O)Nc1cccc(-c2ncn(C)n2)c1 97370815 NLGPURXVGOALIK-UHFFFAOYSA-N 230.271 1.831 0 40 BDAB O=C(NC[C@H]1CCNC1)c1ccc(Cl)o1 87654710 DUUXDIONNGWQGU-ZETCQYMHSA-N 228.679 1.272 0 40 BDAB CN(Cc1nc[nH]n1)C(=O)NC1CCCCC1 80526704 BTZZEWQZAWBEQI-UHFFFAOYSA-N 237.307 1.279 0 40 BDAB COC(=O)CCN(Cc1nnc(C)o1)C(C)C 71904923 NKEWIZINCWIRPD-UHFFFAOYSA-N 241.291 1.152 0 40 BDAB O=C1CS[C@@H](c2ccccc2)N1c1nc[nH]n1 16478451 CNSUUJPKJCZYFW-JTQLQIEISA-N 246.295 1.583 0 40 BDAB Fc1cnc(NCCCn2ccnc2)nc1 91424740 UBDPXMUSVXJCMD-UHFFFAOYSA-N 221.239 1.314 0 40 BDAB CCOC(=O)N1CCc2nnc(Cl)cc2C1 8700318 VJSCICINBIBEOF-UHFFFAOYSA-N 241.678 1.645 0 40 BDAB CC[C@](NC(=O)c1ccccn1)(C(N)=O)C(C)C 97081608 CHSHHVKHUBTKIN-CYBMUJFWSA-N 249.314 1.102 0 40 BDAB COc1ccc2c(c1)CCC[C@H]2CNC(=O)CO 97095334 JQBSBDFBIUIPDG-NSHDSACASA-N 249.310 1.224 0 40 BDAB C[C@H](NC(=O)NC[C@H]1CCCO1)C(C)(C)C 72281333 HPWVOPUNCWKGCV-VHSXEESVSA-N 228.336 1.899 0 40 BDAB Cn1ncnc1NCc1ccc(F)cc1 95990326 VQVZPRUOKDHSPD-UHFFFAOYSA-N 206.224 1.566 0 40 BDAB CCCn1c(-c2cn[nH]c2N)nc2cnccc21 88864944 IUVDYXHDVBZGTB-UHFFFAOYSA-N 242.286 1.814 0 40 BDAB O=C1[C@@H](Oc2ccccc2F)CCN1C1CC1 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WDGMZIYLOKCFEW-UHFFFAOYSA-N 234.299 1.477 0 40 BDAB CCCCN(C)C(=O)c1cc(N)n(CC)n1 408716288 LAODJTYKEDIIEN-UHFFFAOYSA-N 224.308 1.357 0 40 BDAB CN(CCc1ccccn1)CCC1CCNCC1 38076082 CLLMAUXJHMPAAR-UHFFFAOYSA-N 247.386 1.946 0 40 BDAB COCCCOc1cc(C(=O)O)ccc1OC 37753846 BSMIUCOCVISYDX-UHFFFAOYSA-N 240.255 1.809 0 40 BDAB CCOc1cccc(/C=C/C(=O)NCC(=O)O)c1 33435157 YKWIYKQHGQOEHQ-VOTSOKGWSA-N 249.266 1.299 0 40 BDAB CCNC(=O)CN[C@H](C)c1ccc(F)cc1F 35138951 MBDHDPFJMNIJOR-MRVPVSSYSA-N 242.269 1.752 0 40 BDAB O=C1CC[C@]2(c3ccccc3)NCCCCN12 35572413 AAGAEUXQMWSWME-AWEZNQCLSA-N 230.311 1.845 0 40 BDAB C[C@H](NC(=O)/C=C/c1ccccc1F)C(=O)O 33434466 GJFJVDHIJIWISP-CZEYKFRCSA-N 237.230 1.428 0 40 BDAB CC(C)N(CCN)Cc1ccccc1F 32012410 AIJUXRFRGUKBDB-UHFFFAOYSA-N 210.296 1.995 0 40 BDAB COc1cccc(CN(CC(=O)O)C2CC2)c1 33465326 FMFUYDRPNFABBU-UHFFFAOYSA-N 235.283 1.744 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccncc1 36776824 GXGJSYCXSBBDBI-NSHDSACASA-N 221.304 1.023 0 40 BDAB COC(=O)c1ccc(C2(C)OCCO2)cc1 35837456 MMOWPSXLJVDVNP-UHFFFAOYSA-N 222.240 1.693 0 40 BDAB CC[C@@H](C)[C@H](N)CN(C)CCc1ccncc1 39794733 MSXXWKCWHXGNDA-TZMCWYRMSA-N 235.375 1.929 0 40 BDAB CCN(C[C@@H]1CCCO1)C(=O)NCC(F)F 126495755 SUQNMLBXCGLEFA-QMMMGPOBSA-N 236.262 1.462 0 40 BDAB CCOc1ccc(C(=O)N2CCO[C@H](C)C2)cc1 32865150 YIKYRLPSEUAEOL-LLVKDONJSA-N 249.310 1.946 0 40 BDAB Cc1cc(O)n2nc3ncccc3c2n1 39232999 QTELUGBYZDUEEA-UHFFFAOYSA-N 200.201 1.292 0 40 BDAB COc1ncccc1[C@H]1CCCN1C(C)=O 72211714 NKYRUAWYDPJJIH-LLVKDONJSA-N 220.272 1.774 0 40 BDAB CCC[C@@H](N)C(=O)N(C)Cc1cccnc1 36873331 UGZKVRIZKCQDOV-LLVKDONJSA-N 221.304 1.167 0 40 BDAB COC[C@H](C)OC(=O)c1cc(CC(C)C)n[nH]1 79102130 NXIFNUDDTLRAOS-VIFPVBQESA-N 240.303 1.800 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CCN)[C@@H](F)C1 217553043 JEOYTRTYHMXANL-UWVGGRQHSA-N 246.326 1.930 0 40 BDAB CN(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 44137568 SOFNSBHMEVBTNR-VIFPVBQESA-N 214.309 1.557 0 40 BDAB COc1ccccc1COC[C@H]1CCNC1 42771862 RKAOFEAINXJGGY-NSHDSACASA-N 221.300 1.821 0 40 BDAB FC(F)(F)c1nccn1C1CCNCC1 82735079 ASKDZSIBZXQDSL-UHFFFAOYSA-N 219.210 1.826 0 40 BDAB C[C@H](N)c1ccc(N2CCNC2=O)cc1 83684232 UDTMKONXEDVPDH-QMMMGPOBSA-N 205.261 1.236 0 40 BDAB CS(=O)(=O)c1ccc([C@@H]2CCCNC2)cc1 82328390 VJMKJDZGCCCTAK-LLVKDONJSA-N 239.340 1.557 0 40 BDAB Cc1nn(C)cc1CN(C)C[C@H](N)CC(C)C 96523759 NQJCNCXEKJAXKL-CYBMUJFWSA-N 238.379 1.534 0 40 BDAB CN1CC[C@@]2(C[C@H](Nc3ccccn3)CCO2)C1 96206548 NLSVDFSDMKQQBJ-TZMCWYRMSA-N 247.342 1.747 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@H]1c1cccc(N)c1 96510132 MHCWBJKOHUIEQX-VHSXEESVSA-N 211.286 1.169 0 40 BDAB CS[C@@H]1CCN(C(=O)c2cncc(F)c2)C1 295470625 CGOBCUUIPDZFSE-SNVBAGLBSA-N 240.303 1.798 0 40 BDAB Cc1nc[nH]c1CN1CCC[C@H]1c1cnccn1 257294624 QUYVWFZIEOQGIZ-ZDUSSCGKSA-N 243.314 1.845 0 40 BDAB CN1CCC(COc2ncccc2N)CC1 259658515 SZHAPBOXXDPKBS-UHFFFAOYSA-N 221.304 1.384 0 40 BDAB F[C@@H]1COc2c(Br)cnn2C1 256050490 FFJIVDWMCPXJAJ-BYPYZUCNSA-N 221.029 1.376 0 40 BDAB Cn1ccc(CNc2cnn(CC(F)F)c2)n1 256055120 ZHIPWTHAKBTRIR-UHFFFAOYSA-N 241.245 1.494 0 40 BDAB COC[C@H](O)CN[C@@H](C)c1cc(C)oc1C 70558939 BKTGPACBUSIXSN-GXSJLCMTSA-N 227.304 1.554 0 40 BDAB CC1(C)C(=O)CN1C(=O)OCc1ccccc1 710676172 BJLCWTBMPZFGNX-UHFFFAOYSA-N 233.267 1.987 0 40 BDAB CCCc1ccc(C(=O)NCCNC(C)=O)cc1 67476772 XUXHRRXGDHVIKU-UHFFFAOYSA-N 248.326 1.505 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1O)c1cc(F)ccc1F 16385243 CXHJUSBOQNPMLP-QWRGUYRKSA-N 241.237 1.608 0 40 BDAB O=C1CN(Cc2ccc(Cl)s2)CCN1 48502366 PLWGDSNOOLAHNS-UHFFFAOYSA-N 230.720 1.333 0 40 BDAB CC(C)NC(=O)CN(C#N)c1ccccc1 84649538 RSLJZNILPXBBDB-UHFFFAOYSA-N 217.272 1.499 0 40 BDAB CC(=O)N[C@@H]1CCCN(CC(F)(F)F)C1 76709273 GMZTUCUSKMMZMN-MRVPVSSYSA-N 224.226 1.149 0 40 BDAB C[C@H]1CN(C(=O)NC(C)(C)C)C[C@H](C)O1 123309161 KNXYOFKTUVRVFE-IUCAKERBSA-N 214.309 1.604 0 40 BDAB CCc1cc(C(=O)O)c2c(C)noc2n1 12399133 SYMJIFPZZGOKLH-UHFFFAOYSA-N 206.201 1.792 0 40 BDAB CCC[C@]1(C(=O)OCC)CCOC1=O 5560976 BWDSFBBKAZSFBV-SNVBAGLBSA-N 200.234 1.283 0 40 BDAB CCn1nc(C)cc1CSCC(=O)O 12398834 ABXQSTJBUWVRGA-UHFFFAOYSA-N 214.290 1.529 0 40 BDAB C/C=C\COC(=O)[C@H](C)OC(=O)OCC 17160719 AEEDICGMYWCZQZ-HORMHSFOSA-N 216.233 1.667 0 40 BDAB C[C@H](NN)c1ccccc1OC(F)F 19270578 JQKDONXOEJRQNH-LURJTMIESA-N 202.204 1.812 0 40 BDAB CO[C@H](C)C(=O)N[C@@H]1CSC1(C)C 306708899 OKWKUQKFWMMNPT-RNFRBKRXSA-N 203.307 1.032 0 40 BDAB O=C(N1C[C@H]2C[C@H]1CO2)C1(c2ccccc2)CC1 575607887 QFBGJSKIXLNGPH-QWHCGFSZSA-N 243.306 1.718 0 40 BDAB CC(C)(CO)NC(=O)C(C)(C)c1ccccc1 35608682 MIRYEWLEIPXRHW-UHFFFAOYSA-N 235.327 1.851 0 40 BDAB CCC(=O)NCCCNC(=O)c1cccs1 8402740 JISNUKDJGVSJAL-UHFFFAOYSA-N 240.328 1.394 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N[C@@H](CC(=O)O)c1ccccc1 13224131 ZQGGISHTBSBBQS-DLOVCJGASA-N 247.294 1.975 0 40 BDAB CC1(C)O[C@H]1C(=O)C1=NNC[C@H]1c1ccccc1 5415568 VUDDKNOVTXABKM-GWCFXTLKSA-N 244.294 1.476 0 40 BDAB O=C(NCc1ccsc1)NC[C@@H]1CCCO1 47594210 LNRNVVDXCVFPLM-JTQLQIEISA-N 240.328 1.726 0 40 BDAB CN(C)C(=O)Oc1cccc(N(C)C)c1 1997624 FWNHTEHWJKUVPG-UHFFFAOYSA-N 208.261 1.813 0 40 BDAB in-vitro Cc1nc(Cl)c(Cl)n1CC(=O)O 40162834 XJIHUYMHASMNBV-UHFFFAOYSA-N 209.032 1.583 0 40 BDAB CCCN1C(=O)[C@H](NC(C)=O)c2cc(C)ccc21 100291735 DVINISLYLWCLNH-CYBMUJFWSA-N 246.310 1.929 0 40 BDAB C[C@@H](NCc1cnn(C)c1)[C@@H]1CCCO1 20208198 USQUVBMWKWWGMU-KOLCDFICSA-N 209.293 1.077 0 40 BDAB Cc1c(C(=O)NCCCOC(C)C)cnn1C 40480707 ZFNBXXAJXAOQKH-UHFFFAOYSA-N 239.319 1.273 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@@H]1CCSC1=O 182218 GQRRXUHFGGSCQX-XUIVZRPNSA-N 247.319 1.848 0 40 BDAB CC(C)CCNC(=O)c1ccnc(N(C)C)c1 40535403 UUQYTKRHDBWVEF-UHFFFAOYSA-N 235.331 1.924 0 40 BDAB COC(=O)C[C@H]1OC(=O)c2ccccc21 309663 AONLBLBMUXAMBP-SECBINFHSA-N 206.197 1.461 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(CN)cc1 22143213 FWYCYHLNNZQGIU-SECBINFHSA-N 206.289 1.674 0 40 BDAB in-vitro Fc1cccc(F)c1CNCCn1cccn1 42351736 YQGPTZZWWRTXQQ-UHFFFAOYSA-N 237.253 1.951 0 40 BDAB O=C(OCCn1ccnc1)c1ccccc1 2255 DPTKNRPHFRFPCX-UHFFFAOYSA-N 216.240 1.740 0 40 BDAB in-man Cc1cc(C)c2[nH]c(=O)c(NC(N)=O)nc2c1 810232 DXRGSWHRNOHRSZ-UHFFFAOYSA-N 232.243 1.031 0 40 BDAB CCc1n[nH]c(=O)c2c3ccccc3nn12 1579287 ZJPQATPZQXDEIC-UHFFFAOYSA-N 214.228 1.133 0 40 BDAB CCOC(=O)[C@H](C)OC(C)(C)C(=O)OCC 1673493 VWEYPKUMMPDNFT-QMMMGPOBSA-N 232.276 1.296 0 40 BDAB Cc1c(C(=O)NCCO)[nH]c2ccccc12 1696602 ZBSNKHMIVHOAMZ-UHFFFAOYSA-N 218.256 1.198 0 40 BDAB Fc1cccc2c1CCCN2CCn1cncn1 79014189 FLKYKSZZKIGACJ-UHFFFAOYSA-N 246.289 1.870 0 40 BDAB CCOC(=O)N[C@@H](C)C[C@H](C)NC(=O)OCC 1866042 MPKAIMGAVNWTAN-IUCAKERBSA-N 246.307 1.646 0 40 BDAB NC(=O)CN1C(=O)CCSc2ccccc21 4176211 CCQYQIWYZCOFOW-UHFFFAOYSA-N 236.296 1.001 0 40 BDAB O=C(c1cccc[n+]1[O-])[C@H]1O[C@@H]1c1ccccc1 1383722 JQEFEICOLAZDRJ-ZIAGYGMSSA-N 241.246 1.643 0 40 BDAB N=C(N)Nc1ccc2c(c1)OCCCO2 34936095 ILLSRWKHIAIJJO-UHFFFAOYSA-N 207.233 1.153 0 40 BDAB CCCNCc1cnn(CC(F)F)c1 54719424 KBDZUPYDRNRLHE-UHFFFAOYSA-N 203.236 1.648 0 40 BDAB O=C(O)/C=C/c1ccccc1-n1ccnc1 20527215 BGJTXDAFDQTVIQ-AATRIKPKSA-N 214.224 1.970 0 40 BDAB CN(C)C12C[C@@H]3C[C@H](CC(C(=O)O)(C3)C1)C2 100642237 ZADGZQHWEVEUOF-ITSCGTHASA-N 223.316 1.972 0 40 BDAB C[C@H]1[C@@H]2CNC[C@@H](C2)CN1C(=O)OC(C)(C)C 109324994 CSHNBDVNMQPTLV-AXFHLTTASA-N 240.347 1.851 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)Cn1ccnc1 10809468 UGXOULSXACTTNB-WDEREUQCSA-N 221.304 1.578 0 40 BDAB COc1ccc(-c2n[nH]c(N)c2C)cc1OC 26511416 XKTKIWSOXIKPKV-UHFFFAOYSA-N 233.271 1.985 0 40 BDAB N[C@H]1CCO[C@@]2(CCN(Cc3ccccc3)C2)C1 110751570 RAIBDTZTWBNGRW-GJZGRUSLSA-N 246.354 1.769 0 40 BDAB O=C(NCCc1ccccc1)c1ccc[nH]c1=O 13002939 KFWRLLNJVSEDBE-UHFFFAOYSA-N 242.278 1.347 0 40 BDAB Nc1cc(O)ccc1I 67172242 FQBBZNTUMUUFPZ-UHFFFAOYSA-N 235.024 1.579 0 40 BDAB C[C@H]1[C@@H](O)CCCN1C(=O)OC(C)(C)C 84249960 ADVNLLSPFSWKPK-IUCAKERBSA-N 215.293 1.767 0 40 BDAB in-vitro Cn1ccnc1CNC[C@H]1CCCn2ccnc21 84331641 VILOUEGRDKWFLO-LLVKDONJSA-N 245.330 1.284 0 40 BDAB c1cnn(C2CN(Cc3nc(C4CC4)no3)C2)c1 69374241 OVIKHYWGPQWQCH-UHFFFAOYSA-N 245.286 1.200 0 40 BDAB Cn1ccnc1[C@H](N)Cc1ccc(F)cc1 70184826 OGGYNYYQGWHRGN-LLVKDONJSA-N 219.263 1.802 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccccn2)[C@H]1CN 70176201 BUFLXZIOVJJROB-JQWIXIFHSA-N 233.315 1.281 0 40 BDAB C[C@H](NCC(C)(C)C(N)=O)c1ccccc1F 97371030 YEJKKXRRJABUHC-VIFPVBQESA-N 238.306 1.988 0 40 BDAB CN1CC[C@H](C(=O)NCc2ccccc2)C1 82305156 IGGZIXHQPQPOOH-LBPRGKRZSA-N 218.300 1.255 0 40 BDAB O=C(Nc1cncc(F)c1)N1CCOCC1 82356103 PHOXGEGAYMPWGB-UHFFFAOYSA-N 225.223 1.085 0 40 BDAB CN(C(=O)[C@@H]1COCCO1)c1ccccc1F 72080551 JLYCYSDPOFJMCN-NSHDSACASA-N 239.246 1.204 0 40 BDAB C[S@](=O)c1ccc(CNC(C)(C)CO)cc1 85322953 UZGBITXRKXRAJZ-MRXNPFEDSA-N 241.356 1.285 0 40 BDAB CSc1ccc(-n2cc(CO)nn2)cc1 52221215 HSENQJFEFRVWSX-UHFFFAOYSA-N 221.285 1.482 0 40 BDAB CC1(C)O[C@](C)(C(C)(C)O)CC[C@@H]1C(=O)O 3845844 UGQKDFNWBPMBBJ-PELKAZGASA-N 230.304 1.806 0 40 BDAB biogenic COc1cccc(CN2C[C@@H](CO)CC2=O)c1 39645181 SUSUYJRBWVYAHU-NSHDSACASA-N 235.283 1.036 0 40 BDAB Nc1cnn(Cc2ccc(C(=O)O)cc2)c1 36644441 ZAUTVDQSFXWHRF-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB COc1ccc(C(=O)CN)cc1C(C)C 36158186 LJFCSMKGWPPYRI-UHFFFAOYSA-N 207.273 1.960 0 40 BDAB O=C(NC[C@H]1COc2ccccc21)C1CC1 74913416 HOJCZDGHZHPNJJ-JTQLQIEISA-N 217.268 1.689 0 40 BDAB O=C(N[C@H]1CCc2ccccc21)[C@H]1CCCO1 40477377 FOWZTXHLBPXUBI-QWHCGFSZSA-N 231.295 1.969 0 40 BDAB O=C(NCC1CCC1)Nc1nncs1 43127568 FCFFHMVWYNLZFA-UHFFFAOYSA-N 212.278 1.460 0 40 BDAB Cc1cccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)n1 40493257 NYNBILORUCUOGJ-GHMZBOCLSA-N 234.299 1.639 0 40 BDAB CC(C)[C@H](CO)NCc1ccc(F)cc1 82685196 INHZSMMPGDEBDC-LBPRGKRZSA-N 211.280 1.932 0 40 BDAB c1cncc(N2CCOC[C@@]3(CCCNC3)C2)c1 96229351 LWNJLCUTZIXQRF-CQSZACIVSA-N 247.342 1.288 0 40 BDAB CN1c2ccccc2C(=O)C(C)(C)S1(=O)=O 96517483 JWSHBNZJLUIJQI-UHFFFAOYSA-N 239.296 1.428 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N1CCOC[C@@H]1c1cccn1C 97379425 XSEAOZZFMPCUDI-NTZNESFSSA-N 248.326 1.581 0 40 BDAB C[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@H](N)[C@H]12 242687335 UFRGULWDRREEHF-ZEBDFXRSSA-N 223.238 1.937 0 40 BDAB Cc1cnn(C)c1NCc1ccn(C)n1 256052832 OVJAJTCJHZLZNQ-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB Cc1ncc(CN2CC[C@@H](c3ccn[nH]3)C2)cn1 257240358 HTCNBLDDFNVIRA-GFCCVEGCSA-N 243.314 1.498 0 40 BDAB Cn1cc(N)c(Oc2ccc(C(=O)O)cc2)n1 95836792 QKEGCEZOPSJTHL-UHFFFAOYSA-N 233.227 1.493 0 40 BDAB CN(C(=O)c1cncc(F)c1)[C@H]1COC[C@@H]1F 585297846 LCTKNXPKSJJUFU-UWVGGRQHSA-N 242.225 1.030 0 40 BDAB CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO 169048178 QPKDVXVYTMLWCA-ZJUUUORDSA-N 245.319 1.251 0 40 BDAB CC(CO)(CO)NCc1cccc(Cl)c1 95408010 UZUFYLSFTXDPSE-UHFFFAOYSA-N 229.707 1.173 0 40 BDAB C1CCN(CCN2CC[C@@]3(CCCO3)C2)C1 96051035 AZRYLRAVCPXQAT-ZDUSSCGKSA-N 224.348 1.337 0 40 BDAB CNCc1cccc(NC(=O)c2ncoc2C)c1 97019508 WRKLMUBTDFKJJB-UHFFFAOYSA-N 245.282 1.955 0 40 BDAB Cc1cccc(CS(=O)(=O)CCC(=O)O)c1 19432802 MCIAXWRVBGSKAF-UHFFFAOYSA-N 242.296 1.385 0 40 BDAB COC(=O)c1cc(C)c(Br)nn1 725325759 KTBAZPKIYVZGQR-UHFFFAOYSA-N 231.049 1.334 0 40 BDAB CC(C)c1nnc(N2CCC[C@H]2C(N)=O)s1 1889057302 NLDUNWBVRNHFNW-ZETCQYMHSA-N 240.332 1.116 0 40 BDAB FC(F)(F)C1CCN(Cc2ncon2)CC1 575604175 TWWHPDSVUUENQR-UHFFFAOYSA-N 235.209 1.844 0 40 BDAB CCCc1n[nH]c(SCCC(=O)O)n1 20396134 NMDFMCOMZBDZMY-UHFFFAOYSA-N 215.278 1.324 0 40 BDAB O=Cc1c(Br)cnc(F)c1F 1772715708 VHXLXKLRVQDXMH-UHFFFAOYSA-N 221.988 1.935 0 40 BDAB CCNC(=O)c1ccc(C(=O)NCC)cc1 5456514 AZSHNMRQTPKUKA-UHFFFAOYSA-N 220.272 1.186 0 40 BDAB COC1=CC(=O)N/C1=C(\OC)c1ccccc1 17175773 IFNUGHUWAVWGDK-SEYXRHQNSA-N 231.251 1.662 0 40 BDAB C[C@H]1CCC[C@@H](C(=O)N2CCCCCC2)N1 19425427 PTALNMZSELWVIG-RYUDHWBXSA-N 224.348 1.920 0 40 BDAB CC(C)NC(=O)[C@@H]1CNc2ccccc2O1 19511764 JNYQIYYYLRPHSR-NSHDSACASA-N 220.272 1.384 0 40 BDAB NN[C@@H](c1ccncc1)c1ccc(F)cc1 161799241 YDYVSSUWIOBEEI-GFCCVEGCSA-N 217.247 1.773 0 40 BDAB O=C(O)CCN1CSCCSC1 521399424 FWHVJOSGGQASTK-UHFFFAOYSA-N 207.320 1.158 0 40 BDAB in-vitro O=C(O)Cc1csc(-c2ncccn2)n1 36378535 PNRNCTDRICZVAK-UHFFFAOYSA-N 221.241 1.227 0 40 BDAB in-vitro Cc1cnc(OC[C@@]23CCC[C@@H]2CNC3)nc1 1888834108 JSNOGOGGYSXNKE-YPMHNXCESA-N 233.315 1.554 0 40 BDAB CC(C)Oc1cccc(CN(C)CC(N)=O)c1 51827601 LZDAXHPIKPVYAM-UHFFFAOYSA-N 236.315 1.391 0 40 BDAB CS[C@@H](C)C(=O)NCc1ccccn1 40092904 LYPFMCHZAYIADY-QMMMGPOBSA-N 210.302 1.449 0 40 BDAB CCC[C@H](C)C(=O)N[C@H](C(=O)O)C(C)C 20249926 HHNRWCVGXHEGNF-IUCAKERBSA-N 215.293 1.648 0 40 BDAB CSC[C@@H](CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2 101543747 FMKCBMDGFUEGMX-ZDEQEGDKSA-N 241.400 1.902 0 40 BDAB COc1c(C)cnc(Cn2ccc(N)n2)c1C 37418765 GYZIXLPGIYGTBA-UHFFFAOYSA-N 232.287 1.534 0 40 BDAB in-vitro Cc1ccc(C(=O)NCCCN2CCCC2)o1 61547725 HLPWPVSPUPQBKD-UHFFFAOYSA-N 236.315 1.804 0 40 BDAB O=C1CCC(=O)N1C(=O)c1ccc(F)cc1 291629 DEJAXJTZEDRGET-UHFFFAOYSA-N 221.187 1.115 0 40 BDAB NC(=O)c1ccc(CO)c(Br)c1 1621364 BXGNGGOQKKABQG-UHFFFAOYSA-N 230.061 1.040 0 40 BDAB CCCC[C@H](S[C@H](CC)C(N)=O)C(=O)O 1751578 AJRUWQZWPMYYGR-SFYZADRCSA-N 233.333 1.627 0 40 BDAB CCC(=O)OC[C@@H]1COCOC1(C)C 2045303 YMFFTYFNOLKMCN-QMMMGPOBSA-N 202.250 1.339 0 40 BDAB COc1ccc(CN2CCNCCC2=O)cc1 42784339 KLNQDLOSSPFAMS-UHFFFAOYSA-N 234.299 1.017 0 40 BDAB in-vitro O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1CCO 4203459 PTUSESQIGBGKTB-CHWSQXEVSA-N 249.310 1.202 0 40 BDAB Cc1cc2nnc(C(=O)c3ccco3)cn2n1 34455872 BMAJBKCTAOHWEO-UHFFFAOYSA-N 228.211 1.257 0 40 BDAB Cc1n[nH]c2c1[C@H](c1cccc(O)c1)N(C)C2=O 6747801 JJAXKTJEBAAURJ-LBPRGKRZSA-N 243.266 1.599 0 40 BDAB O=C1c2cc(F)ccc2O[C@]2(C(=O)O)C[C@@H]12 103702429 CMFJHHMSEXGISQ-WRWORJQWSA-N 222.171 1.244 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2S(=O)(=O)O 100017952 LKTRVKICUSKZGA-PJKMHFRUSA-N 232.301 1.268 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)N2CC2(C)C)cc1 1716454 OQYXPCXXWCNTAB-UHFFFAOYSA-N 225.313 1.778 0 40 BDAB COCCNC(=O)Nc1cccc(COC)c1 58059093 BEGWIJLBXWOVTB-UHFFFAOYSA-N 238.287 1.601 0 40 BDAB COC(=O)N(C)CC(=O)NCc1cccs1 44948919 VNYFARXXRFIOLU-UHFFFAOYSA-N 242.300 1.063 0 40 BDAB C[C@H](NC1=NC(=O)CN1C)c1cccs1 58326319 AYTAJAMMOVHMOX-ZETCQYMHSA-N 223.301 1.227 0 40 BDAB O=C(CCn1cc(Cl)cn1)NC1CCCC1 27968990 YVLQBAXUCYBSRF-UHFFFAOYSA-N 241.722 1.985 0 40 BDAB COC(=O)C(C)(C)NC(=O)[C@H]1CC=CCC1 36752919 HBNRVZNUMDAKHL-VIFPVBQESA-N 225.288 1.411 0 40 BDAB C=CC(=O)Oc1ccc(OC(=O)C=C)cc1 2572002 JMMVHMOAIMOMOF-UHFFFAOYSA-N 218.208 1.869 0 40 BDAB CC(C)=CC(=O)NCCN1CCCCC1 46856013 VPHHDWRDLVBAPU-UHFFFAOYSA-N 210.321 1.555 0 40 BDAB CCc1ccc([C@](N)(CC)C(=O)O)cc1 3677075 BRRYTFILRTYCEY-GFCCVEGCSA-N 207.273 1.898 0 40 BDAB C[C@@H]1CN(C(=O)[C@@]2(C)CCNC2)CC(C)(C)O1 62902961 VBTNZRDTPAVZNO-MFKMUULPSA-N 240.347 1.012 0 40 BDAB CC(C)[C@@H](N)C(=O)NCc1ccccc1 19471541 APGFMIYGVANCND-LLVKDONJSA-N 206.289 1.286 0 40 BDAB CC(C)[C@H](OC[C@H]1CCCO1)C(=O)O 19486279 ZTTIAZCVZOGTEI-BDAKNGLRSA-N 202.250 1.291 0 40 BDAB in-vitro O=C(NCc1ccccc1)[C@H]1CCCCN1 19411440 RUIZRCVLYKKMLD-GFCCVEGCSA-N 218.300 1.445 0 40 BDAB CCOCCCN(C[C@@H](C)C(=O)OC)C(C)=O 71602404 WWTUVPRJXIJHFM-SNVBAGLBSA-N 245.319 1.071 0 40 BDAB COC(=O)COc1ncnc2sccc12 66058651 PJKNMXJTUZORTB-UHFFFAOYSA-N 224.241 1.243 0 40 BDAB CCn1nc(N)cc1C(=O)Nc1ccc(F)cc1 408716018 IAOXTPZRTDLIOU-UHFFFAOYSA-N 248.261 1.877 0 40 BDAB CC(C)(O)c1nnc(S)n1Cc1ccco1 16972314 XFBISMRURQEHHJ-UHFFFAOYSA-N 239.300 1.436 0 40 BDAB c1ccc(-c2cn(C3CNC3)nn2)cc1 95829284 LAIWQUVHYDPRTI-UHFFFAOYSA-N 200.245 1.089 0 40 BDAB in-vitro COCCOC[C@H](N)c1ccc(F)cc1 19269677 ZETHIPPUWHOPKB-NSHDSACASA-N 213.252 1.489 0 40 BDAB O=C(CCc1ccccc1)NC1CCNCC1 19260816 SMVAIZXVZZXCNA-UHFFFAOYSA-N 232.327 1.487 0 40 BDAB c1ccc(-c2nc(-c3cnccn3)n[nH]2)cc1 26507844 YTWJCQLAVXEMMS-UHFFFAOYSA-N 223.239 1.929 0 40 BDAB CCN1CCN(c2ncc(CO)cc2C)CC1 72222578 WTYFISVZJBTAJI-UHFFFAOYSA-N 235.331 1.024 0 40 BDAB CCN(CC)C(=O)[C@@H](C(=O)O)c1ccccc1 62722423 GSZXKXUKCKLZGI-NSHDSACASA-N 235.283 1.723 0 40 BDAB Cc1ccc2ncc3c(=O)o[nH]c3c2c1 64874514 QMPUIRMKSSSUKD-UHFFFAOYSA-N 200.197 1.978 0 40 BDAB C[C@H]1[C@@H](CN)CN1C(=O)OCc1ccccc1 307044021 VTLDGCVQKVXSDD-JQWIXIFHSA-N 234.299 1.602 0 40 BDAB CCOCCCNc1ncnc2c(C)nn(C)c12 32649703 YSDWPIYWPXZOGU-UHFFFAOYSA-N 249.318 1.510 0 40 BDAB CC(=O)Nc1cccc2c(N)c(N)ccc12 3844715 NSHZSHLSOBQSPN-UHFFFAOYSA-N 215.256 1.963 0 40 BDAB biogenic CCCOc1ccc(CNCCN)cc1 37712630 WFYMNJISAPTCER-UHFFFAOYSA-N 208.305 1.524 0 40 BDAB N[C@H]1CCC[C@H]1NCc1ccc2c(c1)OCO2 218872000 SWMLYUSDTCZHHV-WDEREUQCSA-N 234.299 1.385 0 40 BDAB COc1ccc(OC)c(N[C@@H]2CCC[C@@H]2N)c1 218880144 DUQITFNAVYQLPW-WDEREUQCSA-N 236.315 1.996 0 40 BDAB CN(Cc1ccco1)C(=O)c1cnccn1 33028177 CAVMSDXJODGHPY-UHFFFAOYSA-N 217.228 1.342 0 40 BDAB CN(C)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1 35572226 LJUJZUJYUQTAGQ-UHFFFAOYSA-N 231.255 1.841 0 40 BDAB O=C(O)CN(Cc1cccc(F)c1)C1CC1 37654577 PIDUZGJVOXRIGY-UHFFFAOYSA-N 223.247 1.875 0 40 BDAB FC(F)(F)CN1CCN[C@@H]2CCC[C@H]21 218846640 UMQQIUAWJQDGNR-HTQZYQBOSA-N 208.227 1.375 0 40 BDAB Cc1ccc(C)c(OCCNS(C)(=O)=O)c1 30954979 PSIWHAKADQUISC-UHFFFAOYSA-N 243.328 1.231 0 40 BDAB Nc1c(C(=O)O)cnn1-c1ccccc1Cl 34605566 XGLYACMJLGITAY-UHFFFAOYSA-N 237.646 1.806 0 40 BDAB CCn1c(SC)nnc1C1CCN(C)CC1 72351167 IAKHDLCRPGREKF-UHFFFAOYSA-N 240.376 1.829 0 40 BDAB CCNCCn1ncc([C@H](C)OC)c1C 72219906 AFKVXLFHRJVHKX-JTQLQIEISA-N 211.309 1.508 0 40 BDAB Fc1ccc(NCCCO[C@@H]2CCOC2)nc1 225822255 FRUNAIPDENKREZ-LLVKDONJSA-N 240.278 1.828 0 40 BDAB Cn1nc(COc2ccccc2F)cc1N 41234569 VYZLTPSYASWMAF-UHFFFAOYSA-N 221.235 1.720 0 40 BDAB CCOC(=O)c1ccnc(NC(C)C)c1N 84095270 WLKWEGTZPJUTPZ-UHFFFAOYSA-N 223.276 1.661 0 40 BDAB CC[C@@H](C)NC(=O)Nc1ccccc1CC(N)=O 40527118 YYJPBWGFEVOWAA-SECBINFHSA-N 249.314 1.634 0 40 BDAB Nc1cnn(Cc2cc(F)ccc2F)c1 43458701 FRBRAVSUOIAUHU-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB CC(=O)c1ccc(O[C@@H]2CCNC2)cc1 42775798 MZKBJQCETAMREV-GFCCVEGCSA-N 205.257 1.630 0 40 BDAB NC(=S)c1ccc(Br)cc1O 83358452 UKFOQBDNSJCHEY-UHFFFAOYSA-N 232.102 1.789 0 40 BDAB CCCOCCc1nnc(NC(=O)CC)s1 95116342 QWPPXFKGBLQSGK-UHFFFAOYSA-N 243.332 1.856 0 40 BDAB CSc1c2c(cc3c1[C@H](O)CNC3)OCO2 95470382 ZVUQNPWHQPXHEY-SSDOTTSWSA-N 239.296 1.274 0 40 BDAB CN(C)C(=O)c1ccc(O)c(Br)c1 95711557 AVKMJOVAKAXUBD-UHFFFAOYSA-N 244.088 1.857 0 40 BDAB CCCn1nc(C)cc1CN(C)CCCN 96523787 GKSCVFVVOKDQPX-UHFFFAOYSA-N 224.352 1.382 0 40 BDAB COC(=O)[C@H](C)SCCn1ccnc1 97102209 JSDZXBPEYVFNFR-QMMMGPOBSA-N 214.290 1.178 0 40 BDAB CC(C)(C)c1ccc(OC[C@H](O)CO)cc1 149276776 RQALAXUIVBCOQY-LLVKDONJSA-N 224.300 1.716 0 40 BDAB CCCc1cc(=O)n(-c2nc3ccccc3[nH]2)[nH]1 97589969 XVSRQNIKOSHNJN-UHFFFAOYSA-N 242.282 1.994 0 40 BDAB O=C(NC[C@@H]1CCCO1)Nc1ccc(F)cn1 181862013 HYXOLZKFUXHACE-VIFPVBQESA-N 239.250 1.521 0 40 BDAB COc1cccc(NCc2nc([C@H](C)N)n[nH]2)c1 95534658 UEIZWKPAZFDJEH-QMMMGPOBSA-N 247.302 1.445 0 40 BDAB COc1nn(C)cc1NCc1ccco1 256049655 AUUGDVNUQZEFKY-UHFFFAOYSA-N 207.233 1.634 0 40 BDAB OCCCCNCc1cnn(CC(F)F)c1 256054960 YMYNMMIIUJDENO-UHFFFAOYSA-N 233.262 1.010 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@]1(C(=O)O)C2 253180618 DPGUEWVPLHCLQO-QPUJVOFHSA-N 241.287 1.861 0 40 BDAB CC(C)N1N=C(c2ccccn2)CCC1=O 634595601 HGHUOCVELRTUSX-UHFFFAOYSA-N 217.272 1.817 0 40 BDAB CC(=O)c1ccc(C(=O)N2CC(CF)C2)s1 390827002 RYQBCILWTGBGCD-UHFFFAOYSA-N 241.287 1.992 0 40 BDAB CNCc1nc([C@H]2CCCSCC2)no1 575415094 PXRROLBUFLPUHR-QMMMGPOBSA-N 227.333 1.790 0 40 BDAB CC(C)c1nccn1CC1(O)CCOCC1 151896928 FXJDZGMQBMGNAG-UHFFFAOYSA-N 224.304 1.548 0 40 BDAB Cn1ncc2c1NC(=O)C[C@@H]2c1cccnc1 66091711 RYYFXUIVOOAMLU-SECBINFHSA-N 228.255 1.289 0 40 BDAB Cc1ccccc1NC(=O)Cn1cccn1 32491765 HPBNPINKELZGNA-UHFFFAOYSA-N 215.256 1.830 0 40 BDAB O=C(CCC(F)(F)F)NCc1cnccn1 1348138841 HYVFYERJZKLMAA-UHFFFAOYSA-N 233.193 1.435 0 40 BDAB CC(C)N(CCN)Cc1cccc(F)c1 41056266 FZSPRSGVXWZFKN-UHFFFAOYSA-N 210.296 1.995 0 40 BDAB O=C(c1ccccn1)N1CCOC2(CCCC2)C1 95422749 WRJWTIKURJCERH-UHFFFAOYSA-N 246.310 1.867 0 40 BDAB CC(C)N(CCC(=O)O)C(=O)[C@@H]1C[C@@H]1C1CC1 97035608 WYGIVIKVGZISCX-GHMZBOCLSA-N 239.315 1.744 0 40 BDAB O=c1cc(-c2ccccc2)nc(SCCO)[nH]1 4939580 BSVBJUPMUCKDJG-UHFFFAOYSA-N 248.307 1.521 0 40 BDAB CNC[C@@H]1Cc2cc(OC)c(OC)cc21 22007316 SAVVFXUMMFHSJC-VIFPVBQESA-N 207.273 1.563 0 40 BDAB in-vitro Cc1ccccc1CC(=O)N1C[C@H]2C[C@H]1CO2 378650643 MGCYNCCVVPYOGY-QWHCGFSZSA-N 231.295 1.537 0 40 BDAB CCOC(=O)[C@](C)(N)Cc1ccccc1 34171640 XKINIYKYOMQSRO-GFCCVEGCSA-N 207.273 1.510 0 40 BDAB biogenic,in-vitro CC(=O)N[C@H]1CCc2ccc(O)cc2C1 34255461 KYSJXDTUXLCEMC-NSHDSACASA-N 205.257 1.386 0 40 BDAB in-vitro CCc1nccn1Cc1ccc(CN)cc1 12399151 GAEIWCJIKDCSSJ-UHFFFAOYSA-N 215.300 1.953 0 40 BDAB Nc1nc(N)c2nc3c(nc2n1)CCCCCC3 13283592 DJKPRUFGERGTQA-UHFFFAOYSA-N 244.302 1.243 0 40 BDAB COC[C@H](C)NC(=O)c1ccc(F)c(F)c1F 16651094 FCJXKLZXZCLPHO-LURJTMIESA-N 247.216 1.869 0 40 BDAB CC(=O)N1CC/C(=C\c2ccccc2)C1=O 17379518 UEMOIHKUPRATPO-FMIVXFBMSA-N 215.252 1.849 0 40 BDAB CCN(CC)CCOc1cc(C)nn2cnnc12 575603728 JCOFPBHCVSUWTM-UHFFFAOYSA-N 249.318 1.153 0 40 BDAB C=COC(=O)N[C@@H](Cc1ccccc1)C(=O)O 5426757 LMKGVUJKILHRCE-JTQLQIEISA-N 235.239 1.552 0 40 BDAB O[C@H]1CC2(CCNCC2)Oc2ccccc21 36141188 YACWOHWWWFUHCI-NSHDSACASA-N 219.284 1.625 0 40 BDAB O=C1CN(c2cccc(C(F)(F)F)c2)C=NN1 59606973 UMEHUJRUBDHPBI-UHFFFAOYSA-N 243.188 1.585 0 40 BDAB Cc1ccc(Nc2ccn3c(=O)[nH]nc3n2)cc1 51353986 UXGLWWQEWJEABF-UHFFFAOYSA-N 241.254 1.470 0 40 BDAB C[C@@](O)(C(=O)O)c1ccccc1C(F)(F)F 40733748 ALXYARRENNXGBT-VIFPVBQESA-N 234.173 1.998 0 40 BDAB in-vitro Cc1cc(C)n(-c2ccnc(Cl)n2)n1 21299559 ZAEUNAXJMQKCCG-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB CC(C)(C)C(=O)NC(=S)NC[C@H]1CCCO1 70137 KHINURXJHTWXDN-MRVPVSSYSA-N 244.360 1.202 0 40 BDAB c1csc(-c2ccn3cnnc3n2)c1 155488 NSYIVXUELSMVMD-UHFFFAOYSA-N 202.242 1.853 0 40 BDAB Cc1ccc(C(=O)Nc2nnn(C)n2)cc1C 558112 QFZCGCLQWYRJDL-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB CC(=O)NC(=S)Nc1ccc(C(=O)O)cc1 569354 QMYHUWKQWXFEPB-UHFFFAOYSA-N 238.268 1.218 0 40 BDAB CC(=O)N1CCC(CNc2cnccn2)CC1 104660952 KCSPRPUIIAFSTP-UHFFFAOYSA-N 234.303 1.147 0 40 BDAB Cc1ccccc1NCC(=O)NC1CC1 12537245 XJMORZHMLBRHGL-UHFFFAOYSA-N 204.273 1.686 0 40 BDAB COc1ccc(Nc2ccnc(N)n2)cc1 1605704 QZDFKMSKLPAVCS-UHFFFAOYSA-N 216.244 1.811 0 40 BDAB O=C(c1cccc2ccccc12)C(O)O 2559760 ATHXPTSYNZKZPO-UHFFFAOYSA-N 202.209 1.333 0 40 BDAB CCOC(=O)c1nn(C)c2c1CCCC2 34431169 AUOLLKSWUNNTAX-UHFFFAOYSA-N 208.261 1.476 0 40 BDAB O=C1C=C[C@](O)(C(Cl)(Cl)Cl)O1 4974747 VLURPSDJKURISB-SCSAIBSYSA-N 217.435 1.158 0 40 BDAB O=C(O)CS[C@H]1NN=NN1c1ccccc1 6529841 NKROAUQCRNAGEH-VIFPVBQESA-N 238.272 1.480 0 40 BDAB O=c1c2nnsc2ncn1C1CCCC1 1417047 FKCNMRPPLQRJMN-UHFFFAOYSA-N 222.273 1.363 0 40 BDAB Cc1ccc(OCCNC[C@@H](C)O)c(C)c1 8753729 RLTAZSDVRDXUJP-GFCCVEGCSA-N 223.316 1.653 0 40 BDAB Cn1cc(CNc2ccc(F)cc2)nn1 54858618 OIQMKSRRITZKHM-UHFFFAOYSA-N 206.224 1.566 0 40 BDAB COCCNc1ccc(C(=O)O)cc1N 9311773 YMXVSYRCBLIMJP-UHFFFAOYSA-N 210.233 1.025 0 40 BDAB Clc1cnc(N2Cc3cncnc3C2)nc1 1163980426 JNMCSIUMIHZJLH-UHFFFAOYSA-N 233.662 1.440 0 40 BDAB CN(C)[C@@H](CNC(=O)C1CC1)c1ccco1 36078746 UEAHHYKJVYXGFM-JTQLQIEISA-N 222.288 1.409 0 40 BDAB CCOC(=O)C(=O)Nc1ccc(F)c(C)c1 44845987 ZFZAKPLWLQGUJA-UHFFFAOYSA-N 225.219 1.636 0 40 BDAB Cc1ccccc1C(=O)O[C@H]1CCOC1 72270453 ONYBBCZLPWJKRD-JTQLQIEISA-N 206.241 1.941 0 40 BDAB CN(CCN1CCCCC1)C1CCNCC1 36301503 YDRUXIAEPCYCAU-UHFFFAOYSA-N 225.380 1.156 0 40 BDAB COc1ccccc1C(=O)Nc1cc(C)nn1C 36396902 XGMKHDMMUDSKKV-UHFFFAOYSA-N 245.282 1.989 0 40 BDAB CCCn1ccnc1C(F)(F)C(=O)O 69031554 LRTYWLSBLWXFOV-UHFFFAOYSA-N 204.176 1.470 0 40 BDAB NC[C@@H](O)COc1ccc(Cl)cc1 2454806 WCTVXSRNGUMJKC-MRVPVSSYSA-N 201.653 1.038 0 40 BDAB CCN1CCC[C@H]1CNC(=O)c1ccoc1C 48324680 WCLMIKAGTUGYGG-NSHDSACASA-N 236.315 1.802 0 40 BDAB Cc1ccc2c(c1)cc(C=O)c1nnnn12 11690074 WUOCICMMELPZKA-UHFFFAOYSA-N 212.212 1.398 0 40 BDAB C=CC(=O)Nc1cccnc1-n1cccn1 37014729 VOPLSAYIYKZEGO-UHFFFAOYSA-N 214.228 1.392 0 40 BDAB C[C@H](Nc1ccc2nnnn2n1)c1ccccc1 12897297 HHKVVZKIXLHLJB-VIFPVBQESA-N 240.270 1.692 0 40 BDAB C[C@@H](C(N)=O)N1CCC(c2ccccc2)CC1 12867371 DDCKBUORRDDDIZ-NSHDSACASA-N 232.327 1.740 0 40 BDAB CC(C)CCCNC(=O)[C@@H]1CCC(=O)NC1 61442076 NQVCOTZRMVVMTN-SNVBAGLBSA-N 226.320 1.065 0 40 BDAB OC[C@@H](Cc1ccccc1)NCc1cscn1 63219031 VBUAPKURQWJMEE-GFCCVEGCSA-N 248.351 1.836 0 40 BDAB CCOc1cccc(Cn2cnc(C)cc2=O)n1 96009520 NTKJFERMYXBHFN-UHFFFAOYSA-N 245.282 1.394 0 40 BDAB O=C(O)CCc1noc(-c2cccnc2)n1 19682313 TXZMETOEZSWRAF-UHFFFAOYSA-N 219.200 1.149 0 40 BDAB Cc1nonc1-c1cn2ccccc2n1 408719229 NZEGYUBGKNLBAX-UHFFFAOYSA-N 200.201 1.693 0 40 BDAB Nc1noc2c1c(=O)[nH]c1ccccc12 6732997 VFAWWVGJVOGUDA-UHFFFAOYSA-N 201.185 1.252 0 40 BDAB CCOC(=O)c1cn(C)c(=O)c2ccccc12 6724633 OOYGQFHHKLWGNZ-UHFFFAOYSA-N 231.251 1.715 0 40 BDAB C[C@@H]1C[C@@H](N)CN(Cc2ccccc2)C1 68593214 ZIGFEJOVAYQSSS-DGCLKSJQSA-N 204.317 1.856 0 40 BDAB in-vitro c1cn(-c2ncnc3ccsc23)cn1 22015542 GDWTXWKXVZLIES-UHFFFAOYSA-N 202.242 1.877 0 40 BDAB N=C(NO)C1CC(OCc2ccccc2)C1 1857533462 GHIYSNCLGTZNGL-UHFFFAOYSA-N 220.272 1.938 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)C1CCCCC1 35220403 CFRNBNUWGNIDCI-NSHDSACASA-N 212.337 1.761 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)[C@H]1CCCO1 32828197 GTDILQFOXFWXSZ-CMPLNLGQSA-N 249.314 1.093 0 40 BDAB Cc1cc(-c2nnc(N)s2)nn1C(F)F 408717581 IUCZQSZGOOMJOJ-UHFFFAOYSA-N 231.231 1.687 0 40 BDAB CN(C)c1ccc(C(=O)NC2CCNCC2)cc1 36906704 JUYUCJOMOYUPQE-UHFFFAOYSA-N 247.342 1.234 0 40 BDAB CNc1cccc(C2CCN(CCO)CC2)n1 72381315 PRGJJANEEDNJHF-UHFFFAOYSA-N 235.331 1.295 0 40 BDAB C[C@H]1CN(c2cccc(C(=O)O)c2)CCN1 39952810 UMQXZVVWEWMPRV-VIFPVBQESA-N 220.272 1.183 0 40 BDAB C[C@H](OC(C)(C)C)[C@H]1CN2CCC[C@@H]2CN1 72233381 MOQSXZMCEOQADU-QJPTWQEYSA-N 226.364 1.626 0 40 BDAB CSc1ccc(CN(C)C(=O)CN)cc1 37495237 MJACVGHWMXZHAX-UHFFFAOYSA-N 224.329 1.326 0 40 BDAB CCS(=O)(=O)Cc1c(C)coc1C 217755433 OTOFGTHYPMLPEE-UHFFFAOYSA-N 202.275 1.831 0 40 BDAB Fc1ccccc1CNC[C@@H]1CCCNC1 72202948 BTNKVAVEWGEGDH-LLVKDONJSA-N 222.307 1.915 0 40 BDAB COc1ccc(C)cc1CNCC(=O)O 35384794 PUBFHZNJJVKUMG-UHFFFAOYSA-N 209.245 1.178 0 40 BDAB CC(C)n1cc(-c2nnc(N)s2)cn1 40538937 SFGWQZQJSXUOQF-UHFFFAOYSA-N 209.278 1.565 0 40 BDAB COc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1 70811199 OVODOFMRDURZDV-UHFFFAOYSA-N 248.282 1.112 0 40 BDAB c1cc2c(c(N3CCNCC3)c1)CCC2 85221622 GJOBEWYDAQTKDU-UHFFFAOYSA-N 202.301 1.585 0 40 BDAB c1cncc(CN2CCC3(CCNCC3)C2)c1 82546185 YWWQUBWDNCVHST-UHFFFAOYSA-N 231.343 1.657 0 40 BDAB Cc1c(CO)nnn1-c1ccc(Cl)cc1 45918768 JMYKCTGZPVOOLN-UHFFFAOYSA-N 223.663 1.721 0 40 BDAB CCCN1C(=O)Cc2ccc(N)cc2C1=O 221222969 UYXLSNAJCBOFGF-UHFFFAOYSA-N 218.256 1.204 0 40 BDAB NC(=O)c1cc2c(nc1Cl)CCCC2 196816598 YFTVKOVFOWQFDL-UHFFFAOYSA-N 210.664 1.713 0 40 BDAB CCNC(=O)Cc1ccc(OC)c(C)c1 225585394 LXVZXYJWCUBVRE-UHFFFAOYSA-N 207.273 1.682 0 40 BDAB CCN(CC)CCN1CCN[C@H]2CCC[C@@H]21 225715867 PDUDSHLNNBVZFM-STQMWFEESA-N 225.380 1.155 0 40 BDAB CCOc1cccc([C@@](C)(O)C(=O)O)c1 96171617 QQXKRCTXJDEYBU-LLVKDONJSA-N 210.229 1.377 0 40 BDAB CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(F)F 96529574 XHWAYUNOUVDRCD-RXMQYKEDSA-N 239.218 1.620 0 40 BDAB COc1cc(O[C@@H]2CCCNC2)ccn1 95483696 LNYDGTFNMZASHI-SNVBAGLBSA-N 208.261 1.221 0 40 BDAB Cc1nc([C@@H](N)c2ccc(F)cc2)nn1C 95533373 FHDAQDDEULFJNN-JTQLQIEISA-N 220.251 1.311 0 40 BDAB COC(=O)N1CC[C@H](Nc2cccc(F)n2)C1 96429727 VOGYKVDDNWRHLT-QMMMGPOBSA-N 239.250 1.473 0 40 BDAB Nc1nc([C@H](N)c2ccc(Cl)cc2)n[nH]1 95534053 QHMRXHVJQWYKRG-SSDOTTSWSA-N 223.667 1.088 0 40 BDAB Cc1nc(Cl)c(N)c(NC[C@@H]2CCCO2)n1 95096562 TZBQNOYFVWRDHN-ZETCQYMHSA-N 242.710 1.612 0 40 BDAB CCN(C)c1ncc2c(c1C(=O)O)CCN(C)C2 96189230 UVTIWHXODIIRKM-UHFFFAOYSA-N 249.314 1.224 0 40 BDAB Cc1nc([C@H](N)c2ccc(Cl)cc2)nn1C 95534064 XWMZVCOFDJPNSU-SNVBAGLBSA-N 236.706 1.825 0 40 BDAB CN(Cc1ccco1)C(=O)Nc1ccnn1C 97377916 XCYAPCKYLRBDDF-UHFFFAOYSA-N 234.259 1.677 0 40 BDAB O=C(OCC[C@H]1CCCO1)c1ccncc1 96453084 WWTNPUHESSBKEU-LLVKDONJSA-N 221.256 1.808 0 40 BDAB CCc1nnc(CN(C)Cc2ccco2)o1 54114611 RALCCGQGVCYBRV-UHFFFAOYSA-N 221.260 1.857 0 40 BDAB O=C(C1CCOCC1)N1CCC2(CC1)CC2 96051091 LFQGUXAPUZBNQR-UHFFFAOYSA-N 223.316 1.816 0 40 BDAB CC1=NN(c2cnn(C)c2)C(=O)[C@@H](C)C1 634623243 AHXHJYXOZGSFOJ-ZETCQYMHSA-N 206.249 1.169 0 40 BDAB Cc1ccc(OC[C@@]2(O)CCCNC2)cc1 383837360 XICRNSZHQSUKBQ-CYBMUJFWSA-N 221.300 1.488 0 40 BDAB COC(=O)c1scc2c(=O)cc[nH]c12 575414312 ZCWPZIUFHKPGSV-UHFFFAOYSA-N 209.226 1.376 0 40 BDAB CO[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)Cc2cccn2C1 575406297 WOMPYYRGTFQJSC-WCFLWFBJSA-N 248.326 1.501 0 40 BDAB O=C(c1cnccn1)N1CCO[C@@H]2CCCC[C@H]21 44969886 CALYYVKVKPDEMM-VXGBXAGGSA-N 247.298 1.260 0 40 BDAB CS(=O)(=O)c1ncccc1Br 95775850 BFARUAGWJVGGMV-UHFFFAOYSA-N 236.090 1.248 0 40 BDAB CN1CCC[C@@H]1CC(O)C[C@H]1CCCN1C 96030765 UOJNOOLFFFFKNA-VXGBXAGGSA-N 226.364 1.316 0 40 BDAB in-vitro CCS(=O)(=O)N(C)Cc1ccccc1F 64942027 BZQZZQQXIOWCAE-UHFFFAOYSA-N 231.292 1.607 0 40 BDAB COC(=O)C1=NO[C@@H](Cc2ccccc2)C1 5759611 KAKVPBJABYHMLI-JTQLQIEISA-N 219.240 1.547 0 40 BDAB CCc1nc2[nH]nc(N)c2c2c1COC(C)(C)C2 5126708 KFMVTUGWZKRKMJ-UHFFFAOYSA-N 246.314 1.954 0 40 BDAB CCCC(=O)NCc1ccc(C(=O)O)cc1 13091798 SIRIBNRDUQOXRH-UHFFFAOYSA-N 221.256 1.801 0 40 BDAB C/C(=C/C(=O)Nc1ccc(F)cc1)C(=O)O 13534022 SLFPQPOLBSCARO-SREVYHEPSA-N 223.203 1.795 0 40 BDAB COC(=O)[C@@H](C)Nc1ccc(F)c(F)c1 15444447 PSRIOZLLGJKLJK-ZCFIWIBFSA-N 215.199 1.938 0 40 BDAB O=C(c1ccc(F)c(F)c1)N1CCCNCC1 19271188 PAKKDNAHVKTTDP-UHFFFAOYSA-N 240.253 1.400 0 40 BDAB COC(=O)[C@H]1CCCN1CCc1ccccc1 4343305 NTUORBPSIHMIFV-CYBMUJFWSA-N 233.311 1.867 0 40 BDAB O=C(CCc1ccccc1)Nc1cn[nH]c1 35237510 RGVQYYFYJRPFSW-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB COC(=O)[C@H](C)NC(=O)N1CCc2ccccc21 13693003 CAIJSNZXIVPBKK-VIFPVBQESA-N 248.282 1.320 0 40 BDAB C[C@@H]1CN(Cc2cn3ccccc3n2)C[C@@H](C)O1 14194837 UFKJQLKVAHXECF-VXGBXAGGSA-N 245.326 1.944 0 40 BDAB C[C@H](NC(=O)c1nccnc1N)c1ccccc1 32860440 JSFHBOLQHFBDOZ-VIFPVBQESA-N 242.282 1.550 0 40 BDAB CCN(CC)C(=S)SCCC(N)=O 1587587 ZFPAUOWGJWOJBF-UHFFFAOYSA-N 220.363 1.222 0 40 BDAB COc1ccnc(N2C[C@H]3CCC[C@@]3(CO)C2)n1 1888843661 PGQQIFFOVQVTBA-MFKMUULPSA-N 249.314 1.084 0 40 BDAB O=C(Nc1ccc(F)cn1)C1CCOCC1 103015171 AQUPEPFCXDTHTE-UHFFFAOYSA-N 224.235 1.586 0 40 BDAB Cc1ccc(O[C@@H]2COC[C@H]2N(C)C)nc1 585655022 ROTLSOITJXRDRO-GHMZBOCLSA-N 222.288 1.098 0 40 BDAB c1cc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)ncn1 2298168903 DAAURAKMUXAISP-TXEJJXNPSA-N 244.342 1.397 0 40 BDAB CC(=O)Oc1ccc(C)cc1N1C(=O)C=CC1=O 17083481 PAKZWMXUGGNPOD-UHFFFAOYSA-N 245.234 1.350 0 40 BDAB COc1ccc(-c2cc(CC(=O)O)no2)cc1 20270422 URKMXHVELQPCLR-UHFFFAOYSA-N 233.223 1.977 0 40 BDAB CN(C)C[P@](=O)(O)CCc1ccco1 20023373 UXLMDNNHSNUTLZ-UHFFFAOYSA-N 217.205 1.612 0 40 BDAB c1ccc(-c2noc(CN3CCNCC3)n2)cc1 20282064 BZMOIVZLALQBNE-UHFFFAOYSA-N 244.298 1.142 0 40 BDAB O=C1[C@H]2C[C@@H]2C(=O)N1c1cc(F)ccc1F 100935605 YCZBHGHVOFSZID-BQBZGAKWSA-N 223.178 1.474 0 40 BDAB COC(=O)[C@@H](CC(C)C)NC(=O)C1CCCC1 32231264 BWGIUFWQIPSJNR-LLVKDONJSA-N 241.331 1.881 0 40 BDAB Cc1ccccc1CC(=O)Nc1ccn(C)n1 21631046 HQHODEJDPVKYSI-UHFFFAOYSA-N 229.283 1.910 0 40 BDAB O=c1onc(-c2ccccc2)n1C[C@@H]1CCOC1 95392638 SGMVGFJMCKBMQN-JTQLQIEISA-N 246.266 1.540 0 40 BDAB O=C(CCn1cccn1)N1CCCCCC1 47667280 PEYAYCMFPOGOKD-UHFFFAOYSA-N 221.304 1.676 0 40 BDAB COC(=O)c1ccc(CN)nc1C1CC1 95347688 MRPCEGKCMQJPJU-UHFFFAOYSA-N 206.245 1.204 0 40 BDAB in-vitro CCNc1cccc(S(=O)(=O)O)c1 1669691 ULBIOZHACUIMNW-UHFFFAOYSA-N 201.247 1.365 0 40 BDAB O[C@@]1(Cc2ccc(Cl)cc2)CCNC1 33856553 JEIKNPSCGAVTRT-LLVKDONJSA-N 211.692 1.607 0 40 BDAB Cc1ccc2c(N)c(O)c(N)c(O)c2n1 1662408 AGJYGBNZCDCPPQ-UHFFFAOYSA-N 205.217 1.119 0 40 BDAB CCCC(=O)O[C@@H]1C[C@H]1C(=O)OCC 1681271 XBJSMEDPGHNCRI-HTQZYQBOSA-N 200.234 1.281 0 40 BDAB CCOC(=O)CCC1(C)O[C@@H](C)[C@@H](C)O1 1693673 RPXDJXMPUKYBNM-SLHIUPAKSA-N 216.277 1.870 0 40 BDAB CCCC[C@@H]1S[C@@H](C)C(=O)NC1=O 1751648 HQDBKHMZQDGUTQ-BQBZGAKWSA-N 201.291 1.323 0 40 BDAB N[C@H](CC(=O)O)c1cc(Cl)cs1 2387394 UDYZFBYIZVGGDU-RXMQYKEDSA-N 205.666 1.876 0 40 BDAB O=C(CSc1cn[nH]n1)N1CCCCCC1 71259837 MKQDYJRCPXORJV-UHFFFAOYSA-N 240.332 1.299 0 40 BDAB O=C(/C=C/c1cccs1)O[C@@H]1CCOC1=O 3245015 FKVMWSQBVVRJOG-CDAZIORVSA-N 238.264 1.620 0 40 BDAB COc1cccc(N2CCC[C@@H](N)C2)c1 43470481 PBCVDMFQFFJJSO-SNVBAGLBSA-N 206.289 1.623 0 40 BDAB in-vitro O=C(O)[C@@H]1CCN(c2ccccc2F)C1 106891060 VTLGIJLOAQEHFV-MRVPVSSYSA-N 209.220 1.737 0 40 BDAB in-vitro CC1(C)OC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2[C@@H]31 103944684 ZLSPTAGAMAHFFH-QMGXLNLGSA-N 222.240 1.071 0 40 BDAB O=c1oc(-c2ccco2)nn1C[C@H]1CCCO1 73016750 FFUSLBCCEVMLSV-MRVPVSSYSA-N 236.227 1.275 0 40 BDAB CC(=O)Nc1ccc2ccc(CC(=O)O)cc2n1 57347769 PJZHOFNJQXYTNN-UHFFFAOYSA-N 244.250 1.820 0 40 BDAB Cc1nc(CCn2cnc3ccccc32)no1 9828033 MIEJUKHBPABUCD-UHFFFAOYSA-N 228.255 1.970 0 40 BDAB CCO[C@@H](C)C(=O)NCc1cccnc1OC 58160894 XOQWTXVFTBRHIX-VIFPVBQESA-N 238.287 1.131 0 40 BDAB Cc1ccc(N2C(=O)COCC2=O)cc1Cl 59474436 XMHREHDSAKEWSU-UHFFFAOYSA-N 239.658 1.538 0 40 BDAB CC[C@@H]1CCCCN1C(=O)CNC(=O)C1CC1 84735486 LSONOFBMHXPRJN-LLVKDONJSA-N 238.331 1.304 0 40 BDAB C[C@@H](C(=O)c1ccc(Cl)cc1)S(C)(=O)=O 54929906 GFSJYYIQXWPUIR-ZETCQYMHSA-N 246.715 1.956 0 40 BDAB CC(C)NC(=O)N(C)CCc1cnccn1 95457415 OGEPXGNIZHMPEH-UHFFFAOYSA-N 222.292 1.069 0 40 BDAB COC(=O)c1ccc(-c2noc(O)n2)cc1 95464559 NMXQVFHRVGCYBM-UHFFFAOYSA-N 220.184 1.229 0 40 BDAB Nc1ccccc1-c1nc(C2CC2)n[nH]1 3888872 YIDQJALYMDZXKO-UHFFFAOYSA-N 200.245 1.931 0 40 BDAB in-vitro Cc1cc(=O)[nH]c(C)c1Br 39651054 WNZWLNPIBWWXBW-UHFFFAOYSA-N 202.051 1.754 0 40 BDAB Cc1cccc(CCC(=O)N2CCNCC2)c1 19684110 JJFJYIUGAFBTNA-UHFFFAOYSA-N 232.327 1.359 0 40 BDAB in-vitro CCOC(=O)Cc1c(C)nn(CC)c1C 9340818 BLLMYEHTLIJLJM-UHFFFAOYSA-N 210.277 1.625 0 40 BDAB Cc1nn(Cc2ccccc2)c(=N)s1 4475383 GJNVKZXWWWGHMS-UHFFFAOYSA-N 205.286 1.781 0 40 BDAB C[C@@H](c1cccs1)N(C)S(=O)(=O)N(C)C 65521362 BFKWSAMLCVGMHM-QMMMGPOBSA-N 248.373 1.547 0 40 BDAB Cc1nc2[nH]c(Cc3ccccc3)cc(=O)n2n1 14164037 OKIQYDFIVFUYJH-UHFFFAOYSA-N 240.266 1.317 0 40 BDAB C=C1C(=O)O[C@@H]2[C@@H](CCCCCC)OC(=O)[C@H]12 14714534 AENZSPQGLJVLND-GMTAPVOTSA-N 238.283 1.980 0 40 BDAB CC(C)[C@@H](NCc1ccccc1)C(=O)O 4762495 FJBAOZHBRMLMCP-LLVKDONJSA-N 207.273 1.885 0 40 BDAB in-vitro COC(=O)C[C@H]1CNc2ccccc2NC1=O 22126924 PMJWVSIECMLHOT-QMMMGPOBSA-N 234.255 1.230 0 40 BDAB CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12 19701938 YUUZDLXRKQNHQX-UHFFFAOYSA-N 218.256 1.928 0 40 BDAB biogenic CCO[C@H]1CCCN(C(=O)N[C@H](C)C2CC2)C1 84801013 JNBGSBZUEVKVIW-PWSUYJOCSA-N 240.347 1.995 0 40 BDAB C[C@@H](NCCO)c1ccc2c(c1)OCCO2 4992662 VCIJHPGKYRBWPP-SECBINFHSA-N 223.272 1.101 0 40 BDAB N[C@@H]1CC2(CCC2)S(=O)(=O)c2ccccc21 114233072 NCIUAXAINSTJNR-SNVBAGLBSA-N 237.324 1.787 0 40 BDAB C[C@H](C(=O)O)n1ccc(C(=O)OC(C)(C)C)n1 408716991 ULGMDLZCHNZGLL-SSDOTTSWSA-N 240.259 1.484 0 40 BDAB CC[C@@H](C)[C@@H](O)CNC(=O)Nc1cccnc1 69777152 QFUVYGYJVXOEAO-KOLCDFICSA-N 237.303 1.610 0 40 BDAB O=C(CCCc1ccccc1)Nc1nc[nH]n1 18221730 YHOMLBKWRKVVNM-UHFFFAOYSA-N 230.271 1.766 0 40 BDAB O=C(O)Cn1cc(CO)c2ccccc21 8701693 AMSYOAKLJWWMGG-UHFFFAOYSA-N 205.213 1.218 0 40 BDAB Nc1ccc(N2CCOCC2)c2ccncc12 9646717 XVSAZZQMIRKVJY-UHFFFAOYSA-N 229.283 1.654 0 40 BDAB in-vitro COC(=O)[C@]1(C)COCCN1Cc1ccccc1 117949051 IUSCGBFRGPSHPN-AWEZNQCLSA-N 249.310 1.451 0 40 BDAB Cc1ccc(-c2[nH]c(=O)[nH]c2C(=O)O)cc1 21986644 QHHAAWNZJDGVQD-UHFFFAOYSA-N 218.212 1.377 0 40 BDAB CC(=O)N1CC[C@@H]2CCC(=O)[C@@H](C)[C@H]2C1 4831126 CMCWHDBQGTYCHC-INTQDDNPSA-N 209.289 1.470 0 40 BDAB O=C(C[C@@H]1CCCC1(F)F)OCc1nn[nH]n1 1515828568 VHCAGZAGQQBDMG-LURJTMIESA-N 246.217 1.068 0 40 BDAB C[C@@H](CCNN)C(=O)OCc1ccccc1 71624281 DBGIPNROZUIMGO-JTQLQIEISA-N 222.288 1.219 0 40 BDAB CNCc1cc(OC)c2c(c1)OCCO2 37389307 MULFLRRBULVCNR-UHFFFAOYSA-N 209.245 1.186 0 40 BDAB C[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C 72208787 BCTTWADLQPDUFB-DTWKUNHWSA-N 245.319 1.739 0 40 BDAB Cc1ccc(NC(=O)CNC(N)=O)c(Cl)c1 33026189 DNNACLSNJJJTKC-UHFFFAOYSA-N 241.678 1.255 0 40 BDAB Clc1ccc(-n2nnnc2Cl)cc1 32191011 ZCRYJLWKGCJOSP-UHFFFAOYSA-N 215.043 1.969 0 40 BDAB CC(C)Nc1cc(Cl)nc(S(C)(=O)=O)n1 72194596 NAEGATIAYZSADR-UHFFFAOYSA-N 249.723 1.354 0 40 BDAB N[C@@H]1CCC[C@H]1NCCc1ccccc1 218870604 PKAFNOZHKZAREC-CHWSQXEVSA-N 204.317 1.699 0 40 BDAB COc1ccc2c(c1)cc(C(=O)O)c(=O)n2C 36626587 HVJDZSZTRWRKAN-UHFFFAOYSA-N 233.223 1.245 0 40 BDAB NC(=O)/C=C/c1ccccc1Br 34960540 UIAQWXBASNSIJG-AATRIKPKSA-N 226.073 1.948 0 40 BDAB CC(=O)Nc1ccc(O)c2ncccc12 31776951 YATHWKGKLIXEFF-UHFFFAOYSA-N 202.213 1.899 0 40 BDAB in-vitro CN(c1ccnc(Cl)n1)[C@@H]1CCCNC1 72203718 HJDQKPQJWFDFOK-MRVPVSSYSA-N 226.711 1.318 0 40 BDAB COC[C@H]1C[C@@]1(C(=O)O)c1ccccc1 72233320 AKJQYQQOUSQYDX-ZYHUDNBSSA-N 206.241 1.675 0 40 BDAB COc1ccc(Cl)cc1[C@H](O)CN 49812317 QIKOLJVWTMCROP-MRVPVSSYSA-N 201.653 1.341 0 40 BDAB Cn1ccnc1C[C@H]1CCN(C2CCOCC2)C1 72381943 ICIQXDBUKQZMMQ-GFCCVEGCSA-N 249.358 1.464 0 40 BDAB COc1ccc(/C=C/C(=O)O)cc1NC(C)=O 49592473 CNKVVYXYTQTNIC-GQCTYLIASA-N 235.239 1.751 0 40 BDAB CCNC(=O)c1cc(N)ccc1N(CC)CC 225483890 YFFAQEHLOQPJIV-UHFFFAOYSA-N 235.331 1.865 0 40 BDAB Cc1cc(N2CCNC(=O)C2)c2ccccc2n1 40489117 VCZUQUQIIWMGIK-UHFFFAOYSA-N 241.294 1.479 0 40 BDAB O=C(NCC1CCC1)c1ccc2[nH]nnc2c1 48181995 BEIGYOXAGDKIIX-UHFFFAOYSA-N 230.271 1.488 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC(=O)[C@@H]1C2 225505617 PTEMABXDMQEOQK-IWSPIJDZSA-N 225.288 1.879 0 40 BDAB O=C1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)O)N1 40449251 SZOMBCQXORQIFV-PSASIEDQSA-N 239.658 1.397 0 40 BDAB Nc1ccc([C@@H]2CCNC(=O)C2)cc1Cl 199777817 IILOPAXIZRQRPD-MRVPVSSYSA-N 224.691 1.916 0 40 BDAB c1cn(CCCSc2ncc[nH]2)cn1 97235191 KVYREHDDLKWUEY-UHFFFAOYSA-N 208.290 1.789 0 40 BDAB O=c1c2c(cnn1C1CCCC1)CCNC2 95098021 PSDYVNRMOCVFEL-UHFFFAOYSA-N 219.288 1.004 0 40 BDAB CCn1nnnc1-c1ccc(OC)cc1 96517657 AEUUPZJPKYEJIU-UHFFFAOYSA-N 204.233 1.369 0 40 BDAB Cn1c(=O)n(C)c2cc(C=O)c(Cl)cc21 98087133 JUQFTFWUIULOOQ-UHFFFAOYSA-N 224.647 1.343 0 40 BDAB CC(=O)N(Cc1ccc(NC(N)=O)cc1)C1CC1 96413448 PDZXJAGQHUSKFA-UHFFFAOYSA-N 247.298 1.688 0 40 BDAB CCc1ccsc1C(=O)Nc1nncn1C 97379626 HZKHNBCNWFEFJL-UHFFFAOYSA-N 236.300 1.691 0 40 BDAB Cc1cc(C)nc(SC[C@H]2CCCN2)n1 51608113 QZBKNNNLJYRQFB-SNVBAGLBSA-N 223.345 1.938 0 40 BDAB CNC(=N)Nc1cc(OC)ccc1OC 52069442 BJKZERCPPTZCSV-UHFFFAOYSA-N 209.249 1.270 0 40 BDAB CC(=O)N1C[C@H]2CC[C@H](Cc3ncccn3)[C@H]2C1 257239398 HPCOTFAFAKEMGU-JHJVBQTASA-N 245.326 1.524 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@@H]1c1ccccc1F 256050665 GBEPZEFDCBRQMQ-MNOVXSKESA-N 236.290 1.835 0 40 BDAB CCc1nnc(CN[C@@H](C)Cc2ccco2)o1 69445457 CMONMSPRTFPTAX-VIFPVBQESA-N 235.287 1.946 0 40 BDAB CCc1nc(CNC(=O)N2CC3CC2(C)C3)co1 854113093 CJLZBJKIQNENKT-UHFFFAOYSA-N 249.314 1.931 0 40 BDAB CN[C@H]1c2ccccc2CC[C@@H]1N(C)C 43815947 NCVDDQVPYWIZMA-STQMWFEESA-N 204.317 1.824 0 40 BDAB NC(=O)CN1CC=C(c2ccc(F)cc2)CC1 58330804 LPAXZZVXAVKVCS-UHFFFAOYSA-N 234.274 1.400 0 40 BDAB CN1CC[C@H](NC(=O)OC(C)(C)C)C1 39091282 ZAAYKTCDODPVPD-QMMMGPOBSA-N 200.282 1.215 0 40 BDAB in-vitro CCN1C(=O)CCc2c(OC[C@@H]3CO3)cccc21 39349472 PHUJLOPAIJIYAC-JTQLQIEISA-N 247.294 1.763 0 40 BDAB CC[C@@H](C)N(C)C(=S)NC[C@@H]1CCCO1 95953163 FKLDLVJBZLORPY-ZJUUUORDSA-N 230.377 1.770 0 40 BDAB Cn1ccnc1[C@@H](N)c1ccc(F)cc1 3888551 FBLUMZZMIGPTBP-JTQLQIEISA-N 205.236 1.607 0 40 BDAB in-vitro CC/C(=C/CNCC1(C)COC1)C(=O)O 234119759 UYNDTPATAAZXCZ-WTKPLQERSA-N 213.277 1.034 0 40 BDAB O=C1NC(=O)[C@]2(CCc3ccccc32)O1 29240050 MTKSAHMQKUSQJR-LLVKDONJSA-N 203.197 1.095 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C]1C=C[C@@H](C(=O)O)C1 1560404618 VBPSYNRYZNPGJB-SSDOTTSWSA-N 226.252 1.704 0 40 BDAB CC(C)(C)C(=O)N1CC(Cn2cccn2)C1 1775965497 ZAUWOBITNHDDHF-UHFFFAOYSA-N 221.304 1.388 0 40 BDAB CCCC[C@@H]1C(=O)N=C(S)N(C)C1=O 5553962 GYAQXINQSJDJPH-ZCFIWIBFSA-N 214.290 1.077 0 40 BDAB CCCNC(=O)c1cc(-c2ccco2)[nH]n1 12544662 IYUAJPWSGWLNLG-UHFFFAOYSA-N 219.244 1.810 0 40 BDAB O=C(CN1CCCC1)Nc1ccc(Cl)cn1 13322683 JPTXQOHXNJRCFC-UHFFFAOYSA-N 239.706 1.769 0 40 BDAB Cc1ccnc([C@H]2CCN(C3CCOCC3)C2)n1 205694524 KKDGWUWEHBQSKJ-LBPRGKRZSA-N 247.342 1.753 0 40 BDAB COC(=O)/C=C1\C(=O)O[C@]2(C)CCCC[C@H]12 5492898 OLQQKEWSROOQRK-IXRBYEJSSA-N 224.256 1.592 0 40 BDAB Cc1cc(N)nn1Cc1ccc(C(=O)O)cc1 2537431 AUCSOLGLWNGHQT-UHFFFAOYSA-N 231.255 1.520 0 40 BDAB CCNC(=O)c1cc(=O)[nH]c2ccccc12 3294598 NGFAWWNMVXAEJK-UHFFFAOYSA-N 216.240 1.278 0 40 BDAB C=CC(=O)Nc1ccc(F)c(C(=O)OC)c1 36334628 MTYHGLONZPRQES-UHFFFAOYSA-N 223.203 1.737 0 40 BDAB O=C(O)[C@@H]1CCCCN1C(=O)/C=C/c1ccco1 19433373 FNTJZIVCYKAYBY-MLRMMBSGSA-N 249.266 1.759 0 40 BDAB Cc1nc(CNC(=O)c2ccc(F)cc2)no1 8375152 IWHDDDGDYATXGM-UHFFFAOYSA-N 235.218 1.447 0 40 BDAB COc1cc(Br)ncc1C=O 95642394 WYSGXYWUOUSESV-UHFFFAOYSA-N 216.034 1.665 0 40 BDAB CN1CC[C@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]21 1565547035 MNEVQZYZPRQDSU-AAEUAGOBSA-N 247.342 1.110 0 40 BDAB CC(=O)N1CCC[C@@]2(CCCC(=O)N2C)C1 2055814189 HPHALSAHBWIHIG-LBPRGKRZSA-N 224.304 1.010 0 40 BDAB COc1nc(C)ccc1-c1noc(C)n1 498641 HHSVIZQKIKRWIF-UHFFFAOYSA-N 205.217 1.757 0 40 BDAB COc1ccc(OCCNc2ncccn2)cc1 40468597 NDCKJNDAJGEEBX-UHFFFAOYSA-N 245.282 1.976 0 40 BDAB O=C(NCc1ccccc1F)NC1CC1 31723307 IGKXVTMNKMKDFR-UHFFFAOYSA-N 208.236 1.787 0 40 BDAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O 32626737 KSKGZHWNQKLAJL-SSDOTTSWSA-N 233.223 1.064 0 40 BDAB in-vitro COc1ccc2[nH]c3c(=O)[nH]c(C)nc3c2c1 518910 REOCIMVZOMPOEE-UHFFFAOYSA-N 229.239 1.721 0 40 BDAB biogenic CN(C(=O)c1ccc(F)cc1F)[C@@H]1CCNC1 37539665 GUVOUWSDBNUCFK-SECBINFHSA-N 240.253 1.399 0 40 BDAB COC(=O)[C@@H](C)Oc1cccc(OC)c1 1459133 BYTLLGMOFAYVRH-MRVPVSSYSA-N 210.229 1.636 0 40 BDAB COC(CCCNCCCC(OC)OC)OC 1581759 DDQYFUIDTKXNDL-UHFFFAOYSA-N 249.351 1.374 0 40 BDAB Cc1cc(-n2c(C)nc3ccccc3c2=O)on1 1591564 OBKNRVAXTAVHHJ-UHFFFAOYSA-N 241.250 1.991 0 40 BDAB C[C@H](CC(=O)Nc1ccccc1)C(=O)O 1727790 WOTSYQVYXBEKOX-MRVPVSSYSA-N 207.229 1.736 0 40 BDAB CCOC(=O)[C@H](C)[C@@H](O)c1ccc(OC)cc1 1757022 OSVOHKIUFXQNNP-BXKDBHETSA-N 238.283 1.928 0 40 BDAB OCCNCc1[nH]c2ccccc2c1Cl 3098557 BCKGKSKEDQMLFJ-UHFFFAOYSA-N 224.691 1.903 0 40 BDAB Cc1cc2[nH]c(C(C)(C)C)cc(=N)n2n1 105886090 FTKIUGMSOHUZAD-UHFFFAOYSA-N 204.277 1.748 0 40 BDAB O=C(COC(=O)c1cccs1)NC1CC1 3257286 ZOWZUKSTISNJIR-UHFFFAOYSA-N 225.269 1.184 0 40 BDAB C[C@H]1CCCN(c2ncc(/C=C/C(=O)O)cn2)C1 8730939 WOFYONWORJZRQD-YEZKRMTDSA-N 247.298 1.811 0 40 BDAB COC(=O)CCc1cccc(OC)c1OC 62170150 RHAIIOHVHKOIFR-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB O=S(=O)(CCCF)NC[C@@H]1C[C@H]2CC[C@H]1C2 108097041 VQJWFBIJMSPHJJ-DCAQKATOSA-N 249.351 1.702 0 40 BDAB O=C(Nc1nnc([C@H]2CCCO2)s1)C1CC1 28232672 NMDUMVCJLWEIRL-SSDOTTSWSA-N 239.300 1.738 0 40 BDAB CC(C)CNC(=O)[C@H](C)Sc1nccn1C 12738909 QSIILDAAGPOEIV-VIFPVBQESA-N 241.360 1.673 0 40 BDAB CN(C)C[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1CN(C)C 104151126 DXCLHMIULSJBIZ-ZDEQEGDKSA-N 208.349 1.548 0 40 BDAB CCn1ccc(CNCc2cn(C)nc2C)n1 20349821 CRGUYMVWIREESJ-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCO2)o1 48416723 FMRHIKRTDKNFIY-MWLCHTKSSA-N 223.272 1.944 0 40 BDAB C[C@H](CC(=O)O)NC(=O)CC1CCCC1 38137961 AJPGZEFXRGTWFG-MRVPVSSYSA-N 213.277 1.546 0 40 BDAB CC(C)CNC(=O)c1cc(C(F)(F)F)n[nH]1 28229615 GSYTVLVTBUPARO-UHFFFAOYSA-N 235.209 1.814 0 40 BDAB NCCc1nc(-c2ccncc2)cs1 19476607 ASGSTPZRHAOXCU-UHFFFAOYSA-N 205.286 1.706 0 40 BDAB in-vitro CC(C)S(=O)(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 4146888 WGYVIEAFDYJBIC-IVZWLZJFSA-N 202.319 1.998 0 40 BDAB CC[C@@H](C)NC(=O)COc1ccccc1OC 5467666 BLBGLBVZRXEXIK-SNVBAGLBSA-N 237.299 1.989 0 40 BDAB CN(CCO)C(=O)Nc1cccc(Cl)c1 6638069 MFSYICXOFLEVHH-UHFFFAOYSA-N 228.679 1.796 0 40 BDAB O=c1[nH]c(=S)[nH]c2c1cnn2-c1ccccn1 6649830 QNLNQPOJNPAHPJ-UHFFFAOYSA-N 245.267 1.166 0 40 BDAB Cc1cc(OCC(=O)Nc2ccccc2O)no1 9389050 PDRXYMRLHSTLDI-UHFFFAOYSA-N 248.238 1.706 0 40 BDAB Cc1ccccc1Cn1nncc1CO 62287681 OPMSCZWQMRTQKZ-UHFFFAOYSA-N 203.245 1.127 0 40 BDAB CO[C@@]12COC(=O)[C@H]1CN(Cc1ccccc1)C2 66055332 HOJNYORDDSEUCZ-OCCSQVGLSA-N 247.294 1.060 0 40 BDAB COc1cccc(C[C@@H](C)C(=O)O)c1OC 62711199 PQOHSWORZIVNNA-MRVPVSSYSA-N 224.256 1.967 0 40 BDAB Cc1ccc(CN(C)CC(=O)NC2CC2)o1 15296462 WMJFMAVEJUOYKC-UHFFFAOYSA-N 222.288 1.298 0 40 BDAB CC[C@@H](C)[C@H](NC(=O)N1CCCCC1)C(=O)O 5907342 SWKZVMLAOSAPKN-ZJUUUORDSA-N 242.319 1.681 0 40 BDAB CC(C)C(=O)NCCc1cn2ccccc2n1 23319297 SVPRAAGYTKGSMH-UHFFFAOYSA-N 231.299 1.649 0 40 BDAB COc1ccccc1-c1noc([C@@H](C)N)n1 15417130 NOHNSOKKSRUBBX-SSDOTTSWSA-N 219.244 1.765 0 40 BDAB in-vitro COc1ccccc1[C@@H](N)c1nccn1C 7738529 WIKNLIGHOXHKOK-LLVKDONJSA-N 217.272 1.477 0 40 BDAB in-vitro Cc1ccsc1[C@H](C)NC[C@]1(O)CCOC1 90849891 GYRJLSVWJCHMOY-CMPLNLGQSA-N 241.356 1.859 0 40 BDAB O=C(N[C@@]12CC[C@H]1CNC2)OCc1ccccc1 91304336 ATIGQRMQHOITAW-GXTWGEPZSA-N 246.310 1.665 0 40 BDAB CCOC(=O)c1nnc(-c2ccccn2)o1 9605342 YDGFTGFMZVMCBS-UHFFFAOYSA-N 219.200 1.308 0 40 BDAB CCN(C)CC(=O)N[C@H](C)CCC(C)C 84760810 BAKVALRHWRBISA-LLVKDONJSA-N 214.353 1.879 0 40 BDAB C[C@H](c1ccc(F)cc1)N(C)S(C)(=O)=O 70248238 XFPBURGIYBQGIH-MRVPVSSYSA-N 231.292 1.778 0 40 BDAB C[C@@H](O)c1nc(-c2cccc(F)c2)no1 82430433 JAKUXLYGBOOPHJ-ZCFIWIBFSA-N 208.192 1.929 0 40 BDAB in-vitro C/C=C/COC(=O)c1c(C)cc(C)[nH]c1=O 95467987 HCARPUZLYCYQMI-SNAWJCMRSA-N 221.256 1.725 0 40 BDAB Brc1cnn(Cn2cccn2)c1 62701683 XUKWMTIXMKFNCK-UHFFFAOYSA-N 227.065 1.348 0 40 BDAB CCOCC(=O)Nc1cc(C)c(C)cc1N 20157597 OBNHFANCEUYIOP-UHFFFAOYSA-N 222.288 1.861 0 40 BDAB COc1cccc(C(=O)N2CCCC2)n1 82300722 YLZMMMIZDMNAMH-UHFFFAOYSA-N 206.245 1.326 0 40 BDAB N[C@H](CCc1ccc(F)cc1F)C(=O)O 83989897 RXTYJIYAYABQKD-SECBINFHSA-N 215.199 1.309 0 40 BDAB NCc1ccnc(OC2CCOCC2)c1 20357689 HQJIPLPCDHLOFW-UHFFFAOYSA-N 208.261 1.098 0 40 BDAB in-vitro C[C@@H]1CCCC[C@H]1NC(=O)CN1CCCC1 32668116 ALDKSOPRCFWEIR-VXGBXAGGSA-N 224.348 1.777 0 40 BDAB C[C@H](N)c1ccc(OCC(F)F)nc1 126860017 PCGLOQBIDPTHMN-LURJTMIESA-N 202.204 1.745 0 40 BDAB c1cnc(NCCc2cn3ccccc3n2)nc1 32537189 YLRNITYDQVFNSX-UHFFFAOYSA-N 239.282 1.779 0 40 BDAB N=C(NO)c1c(F)cccc1Br 75848046 WXIVQSLBTKOEJV-UHFFFAOYSA-N 233.040 1.892 0 40 BDAB Cc1ccc(NC(=O)/C=C/C(=O)O)c(O)c1 33421145 NYMVZACXRKNURW-SNAWJCMRSA-N 221.212 1.280 0 40 BDAB CCCCONc1ncnc2[nH]cnc12 35682003 AIACJXCNAQMXRM-UHFFFAOYSA-N 207.237 1.497 0 40 BDAB Cc1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)on1 71282203 CRAKSNUNNNVEJS-YUMQZZPRSA-N 238.243 1.278 0 40 BDAB CC[C@@H](CO)C1CN(C(=O)OC(C)(C)C)C1 214631871 PDLGOWNNQPIESO-VIFPVBQESA-N 229.320 1.872 0 40 BDAB NC(=O)CN(Cc1cccs1)C1CC1 44898004 ABIUSIWLRJMNDO-UHFFFAOYSA-N 210.302 1.198 0 40 BDAB O=C(O)Cc1ccn(CC(F)(F)F)n1 72209573 UNFZKRKCIQJNKV-UHFFFAOYSA-N 208.139 1.073 0 40 BDAB COc1ccccc1CN1C[C@@H](CO)CC1=O 11893265 SIGFALFWKLOJNR-JTQLQIEISA-N 235.283 1.036 0 40 BDAB O=C(NCC[C@H](O)c1ccco1)C1CC1 77110524 SOHRCTPWNFSGRA-VIFPVBQESA-N 209.245 1.229 0 40 BDAB C[C@H]1C[C@H](C)CN(c2ccc(C(N)=O)cc2N)C1 35059334 GSEFFIIWVJHHNK-UWVGGRQHSA-N 247.342 1.850 0 40 BDAB CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](C)N 72208924 CCDGWMGDQSLCED-IUCAKERBSA-N 216.325 1.883 0 40 BDAB OC1(Cc2ccc(F)cc2)CCOCC1 63076838 SGNMEKPCNNVOAB-UHFFFAOYSA-N 210.248 1.910 0 40 BDAB in-vitro COC[C@H](C)NCCC(=O)OC(C)(C)C 47218946 ONKOOACPPITSHE-VIFPVBQESA-N 217.309 1.343 0 40 BDAB Cc1cccc(-c2nc(C(=O)O)cc(=O)[nH]2)c1 49469977 MRXDFWGSRZCWFD-UHFFFAOYSA-N 230.223 1.444 0 40 BDAB CC[C@H]1CN(C(=O)Nc2cccnc2)CCO1 40497834 OSQFPJHTTZNHAX-NSHDSACASA-N 235.287 1.724 0 40 BDAB COC(=O)[C@@H]1CCCN1c1ccc(C=O)cc1 228982997 CNHGKUDEVSZCFK-LBPRGKRZSA-N 233.267 1.641 0 40 BDAB COC[C@H](C)NCCOc1ccccc1 44295866 UUJXKEPPQVLAMQ-NSHDSACASA-N 209.289 1.690 0 40 BDAB Cc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1 143831171 FGJZERFVRPEDQK-UWVGGRQHSA-N 200.241 1.465 0 40 BDAB C[C@H](NN)c1cc(F)c(F)c(F)c1F 199534958 VQHVSIQVGNANRQ-VKHMYHEASA-N 208.158 1.767 0 40 BDAB CCc1nccn1[C@H]1CCCN(C[C@@H]2CO2)C1 96510524 LBACWQHVIOANBO-NWDGAFQWSA-N 235.331 1.481 0 40 BDAB CCCCN1CCN(C[C@H](N)CCC)CC1 96523991 NHWPRPOVLFBUEC-CYBMUJFWSA-N 227.396 1.532 0 40 BDAB O=S(=O)(F)Nc1ccc(Cl)cc1 145005007 LQOGZBVQMYBXCO-UHFFFAOYSA-N 209.629 1.966 0 40 BDAB CN1CCC2(CC1)C(=O)N(C)[C@@H]2c1ccccc1 96244737 FVVATKWJZKMVAI-CYBMUJFWSA-N 244.338 1.912 0 40 BDAB O=C(O)c1cnc2n[nH]c(Br)c2c1 96987755 PKQJMVCMQOIZSB-UHFFFAOYSA-N 242.032 1.419 0 40 BDAB C[C@@H](C(=O)O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 96986476 FRYFRZPDMHRDDH-RKDXNWHRSA-N 243.303 1.964 0 40 BDAB NC[C@](O)(c1ccco1)c1cccs1 84476349 BWHJCTJGPLVAQS-JTQLQIEISA-N 209.270 1.536 0 40 BDAB OCCN(Cc1ccccc1)[C@H](CO)C1CC1 95437986 AZNYMFMSSAKSEK-CQSZACIVSA-N 235.327 1.252 0 40 BDAB CC(C)(C)c1cc2ncc(C(=O)O)cn2n1 95483691 SNMCIKTZAZWKJO-UHFFFAOYSA-N 219.244 1.725 0 40 BDAB CCn1cnc2c(NC[C@H]3CCCO3)ncnc21 296277778 KTPZXSPWWGGHDE-SECBINFHSA-N 247.302 1.437 0 40 BDAB C[C@@H](c1ccccn1)N1CCCC[C@H]1CN 245204824 HRJLOOKXADOPPF-RYUDHWBXSA-N 219.332 1.956 0 40 BDAB CCOc1cc(C(=O)Nc2cc(C)no2)ncn1 253403037 PHAVHOLSOUUMTI-UHFFFAOYSA-N 248.242 1.424 0 40 BDAB C[C@]1(O)CCNC[C@@H]1Oc1cccc(F)c1 257214135 CKSAHTKAHWZGLZ-RYUDHWBXSA-N 225.263 1.317 0 40 BDAB O=C1CC[C@H](C(F)(F)F)N1[C@@H]1CCCNC1 256049948 CBMYTNNYRJITJI-HTQZYQBOSA-N 236.237 1.292 0 40 BDAB CCn1ncc2c1C[C@@H](C(N)=S)CC2 575425189 PZVQTIBLAMAWBR-ZETCQYMHSA-N 209.318 1.294 0 40 BDAB CCC(=O)Nc1nnc(C(F)F)s1 67524267 YBEQOXIZGIBCGI-UHFFFAOYSA-N 207.205 1.824 0 40 BDAB COc1cccc(-c2ncc(N)cn2)c1 36895542 OCDUDZAEDQHXSU-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB COCC[C@H](C)NC(=O)Nc1ccncc1 58203429 BMYBGPHUZMQTPQ-VIFPVBQESA-N 223.276 1.628 0 40 BDAB Cc1ccc(CN2C[C@H]3C[C@@]3(N)C2)cc1C 247931581 QUTUEZLUADMCHH-ZIAGYGMSSA-N 216.328 1.836 0 40 BDAB CCOC(=O)c1nc(C)ncc1Br 39291917 JGNFJQXAJBLYED-UHFFFAOYSA-N 245.076 1.724 0 40 BDAB O=C(C1CC1)N1CCN([C@@H]2CCSC2)CC1 80451910 KBBDWVOHJCQEGW-LLVKDONJSA-N 240.372 1.046 0 40 BDAB CCOC(=O)[C@@]12CCC[C@@H](CNC1)C2(F)F 91304716 IQIKSEJHRYZJHI-WCBMZHEXSA-N 233.258 1.575 0 40 BDAB CSc1ccc(C(=O)N(C)[C@H](C)CO)o1 95450649 GKUFJZWKHITMKX-SSDOTTSWSA-N 229.301 1.454 0 40 BDAB C[C@@]1(CO)CCCN1Cc1ccc(O)cc1 195579091 KUJGBDJJVHWEOP-ZDUSSCGKSA-N 221.300 1.739 0 40 BDAB CC(C)N(C[C@@H]1C[C@H]1C)S(C)(=O)=O 89922098 AXCMWABINCBFSQ-BDAKNGLRSA-N 205.323 1.312 0 40 BDAB O=C(O)[C@@H]1CN(Cc2ccccc2)CC12COC2 306521855 LBNWLMJCDYCIKJ-LBPRGKRZSA-N 247.294 1.220 0 40 BDAB O=C(NC1CC1)C1CCN(CC2CC2)CC1 362830553 QBFKARWFVBYBPH-UHFFFAOYSA-N 222.332 1.387 0 40 BDAB CC1(C)[C]2CC[C@]13CS(=O)(=O)N=C3C2 1560411647 DPMYOTUTOHOBJU-SNVBAGLBSA-N 212.294 1.555 0 40 BDAB O=C(O)/C=C\C(=O)Nc1ccc2cn[nH]c2c1 13615158 HXRVVUOTRFNXBO-ARJAWSKDSA-N 231.211 1.142 0 40 BDAB Cc1ccc(CN2C[C@@H](CN)CC2=O)cc1 19669310 MFKGCZYMAQAODY-GFCCVEGCSA-N 218.300 1.302 0 40 BDAB CCC[C@@]1(c2ccccc2)CC(=O)NC1=O 2035002 SDSNEIRXAUSJRT-ZDUSSCGKSA-N 217.268 1.771 0 40 BDAB COC(=O)CCc1ccc(NC(=O)OC)cc1 1664126 WOLKRNMLZUUGNZ-UHFFFAOYSA-N 237.255 1.971 0 40 BDAB OCCN(Cc1cccnc1)Cc1ccccn1 12912457 UMTLOMUSISRJSI-UHFFFAOYSA-N 243.310 1.471 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)NC(C)(C)C 40479521 OPKCAHFCYRNULS-UHFFFAOYSA-N 223.320 1.494 0 40 BDAB Cc1ccc(CCNC(=O)c2cccnc2)o1 40090929 ZMOVAQANSDLAPQ-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB CCOC(=O)C1=CSc2ncncc2N1 100026658 QGKDEUWWLDPBNI-UHFFFAOYSA-N 223.257 1.399 0 40 BDAB Cc1nc(COc2ccc(C=O)cc2)no1 20253968 HDBRNBVTHZMXEN-UHFFFAOYSA-N 218.212 1.770 0 40 BDAB in-vitro COCC[S@@](=O)Cc1cccc(N)c1 41067515 FEGPRZQXTZVDHK-AWEZNQCLSA-N 213.302 1.164 0 40 BDAB in-vitro C[C@H](NC(=O)[C@H]1C[C@H]1C)c1nnc2ccccn12 32809119 VJYJKQVFPZXFRW-UTLUCORTSA-N 244.298 1.563 0 40 BDAB CCN(CC(N)=S)C(=O)OC(C)(C)C 53294204 KCAQBVSLRUYKNF-UHFFFAOYSA-N 218.322 1.530 0 40 BDAB in-vitro O=C(O)CCNC(=O)NC[C@H]1C[C@H]2CC[C@H]1C2 104230042 YPQQUXSGSJXMPS-LPEHRKFASA-N 240.303 1.197 0 40 BDAB O=S(=O)(Nc1ccccn1)c1ccccc1 50504 QOMITRCCGIXFIG-UHFFFAOYSA-N 234.280 1.882 0 40 BDAB CC(C)NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 371343 JCMHNFKSHATAGJ-IUCAKERBSA-N 211.261 1.178 0 40 BDAB CC[C@@H](CCC(=O)Nc1ccccn1)C(=O)O 544586 IOIHMHCYOZXIJT-VIFPVBQESA-N 236.271 1.911 0 40 BDAB O=C(Nc1cnn(CC(F)F)c1)c1ccco1 78765800 MSOSYSKYLNAJSA-UHFFFAOYSA-N 241.197 1.994 0 40 BDAB CSC[C@](C)(O)CNc1nc(C)cc(C)n1 79017068 SOCGBJYZRXUIJC-LLVKDONJSA-N 241.360 1.619 0 40 BDAB O=C(O)[C@H]1CC2=C(CN1)Cc1ccccc12 1589743 WKITUGLGMWDDDS-GFCCVEGCSA-N 215.252 1.443 0 40 BDAB CNCC1(c2ccccc2)CCNCC1 1593281 RTHGUCNZYFYNEY-UHFFFAOYSA-N 204.317 1.527 0 40 BDAB CC(=O)Nc1ccc(OC(C)=O)cc1N 1593846 QGBGOSSOLJEGND-UHFFFAOYSA-N 208.217 1.153 0 40 BDAB C[C@H](Nc1ccn(C)n1)c1nc(C2CC2)no1 79288465 KZYXFEUZKSFXFP-ZETCQYMHSA-N 233.275 1.854 0 40 BDAB NC(=O)C(O)(c1ccccc1)c1ccccc1 1446437 REQXYFLFNBBIRX-UHFFFAOYSA-N 227.263 1.408 0 40 BDAB in-vitro CCc1ccc(-n2nc(C)c(C(N)=O)n2)cc1 57353036 ZSRRPJKFHUXNJN-UHFFFAOYSA-N 230.271 1.237 0 40 BDAB Sc1nc2ccccc2n2c(S)nnc12 100203348 FYTBEPMFYXFJKF-UHFFFAOYSA-N 234.309 1.855 0 40 BDAB OC[C@H]1CCCN(c2cnc3ccccc3n2)C1 26134978 BRDKBSLQUHRFCQ-NSHDSACASA-N 243.310 1.839 0 40 BDAB O=C(O)c1ccc(C(=O)NCC2CCC2)cc1 35347302 VLMBCLPYGBRBHI-UHFFFAOYSA-N 233.267 1.915 0 40 BDAB COC(=O)c1ccc([C@H]2CCCN2)cc1 44135341 LNBNESVEEVVAAW-LLVKDONJSA-N 205.257 1.898 0 40 BDAB in-vitro CCC1(CNC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)CC1 108106150 OOCXNROWBHZIAG-GMTAPVOTSA-N 238.331 1.796 0 40 BDAB COC(=O)[C@H]1O[C@@H]1c1ccccc1OC 1702949 BRZNUGSVQMGEQG-ZJUUUORDSA-N 208.213 1.308 0 40 BDAB C[C@H](ON)C(=O)Nc1ccc(Cl)cc1 107833895 IZTOAUDNQNSJDA-LURJTMIESA-N 214.652 1.557 0 40 BDAB NC[C@@H](O)c1cccc(C(F)(F)F)c1 2032568 RRBRWAPWPGAJMA-MRVPVSSYSA-N 205.179 1.698 0 40 BDAB in-vitro CCCn1nnnc1CN1CCCC[C@H]1CC 48342116 KTLFKRPIUVASBJ-LLVKDONJSA-N 237.351 1.848 0 40 BDAB NC(=O)c1ccc2ccc(Cl)cc2n1 62569674 HYADWYKOGDTHIM-UHFFFAOYSA-N 206.632 1.987 0 40 BDAB in-vitro CC(C)NCc1ccc(OCC(=O)O)cc1 10436407 CXLLVUBRSHDQTC-UHFFFAOYSA-N 223.272 1.648 0 40 BDAB CO[C@]1(C)C[C@H](NC(=O)NC2CC2)C1(C)C 72932090 AIPAPEPXHQQYEO-JOYOIKCWSA-N 226.320 1.652 0 40 BDAB c1cnn(CCSCCn2ccnc2)c1 179083579 USZKXFBRHYLPMG-UHFFFAOYSA-N 222.317 1.513 0 40 BDAB COC(=O)[C@H]1Oc2ccccc2N[C@H]1C 3888933 LWYNSPQICDDDMM-XVKPBYJWSA-N 207.229 1.421 0 40 BDAB COc1cc(C)c2c(N)c(C(C)=O)oc2n1 96190285 FLVZEIIFCQOZGR-UHFFFAOYSA-N 220.228 1.930 0 40 BDAB CCCC(C)(C)NC(=O)[C@@H]1CC(=O)N(CC)C1 65041513 SGPYKCHQSIRBHU-SNVBAGLBSA-N 240.347 1.550 0 40 BDAB CC(=O)c1ccccc1NCC(=O)NC(C)C 9368351 GFPGUDYPMOOMDN-UHFFFAOYSA-N 234.299 1.826 0 40 BDAB CNC(=O)CN1CCC(c2ccccc2)CC1 65626796 VSMIOLZTXWWDDY-UHFFFAOYSA-N 232.327 1.612 0 40 BDAB CN1C[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C1 113404786 ULEOUCZGLWBLDZ-WDEREUQCSA-N 240.347 1.948 0 40 BDAB CCCNC(=O)c1cc(C)nc(N2CCCC2)n1 72239875 DQLGGNBOWDAWEY-UHFFFAOYSA-N 248.330 1.525 0 40 BDAB COC(=O)c1nc2c(O)cccc2s1 75852281 OENIRVZSCYOZOD-UHFFFAOYSA-N 209.226 1.789 0 40 BDAB C[C@H]1CN(C(=O)c2cccs2)CCN1 62570279 INPAQAZBWHBBTA-QMMMGPOBSA-N 210.302 1.182 0 40 BDAB Cn1ncc(CN)c1CN1CCCCCC1 408716803 RAQWGULSDPLCOZ-UHFFFAOYSA-N 222.336 1.255 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)c1cccnc1 32748214 HYAZMNICKORHPJ-SECBINFHSA-N 230.271 1.306 0 40 BDAB Cn1nc(N)cc1COCC(F)(F)C(F)F 408717356 YUJMLSLXUUIXPA-UHFFFAOYSA-N 241.188 1.419 0 40 BDAB COC1CCC(NC(=O)[C@@H](N)C(C)C)CC1 79392070 BJSKHHOJYYYDPM-ILDUYXDCSA-N 228.336 1.044 0 40 BDAB CN[C@@H]1CCCC[C@H]1N(C(C)=O)C1CC1 79438243 MRMFGOPARWXEPW-VXGBXAGGSA-N 210.321 1.528 0 40 BDAB COC(=O)CN1CC[C@H]2CCCC[C@@H]2C1 35174359 UWQDGTPKIBAHGW-GHMZBOCLSA-N 211.305 1.672 0 40 BDAB Cc1cc(Nc2cccc(C(=O)O)c2)nc(N)n1 34776421 HCPGPSZEYQXQGQ-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB O=CN1CCC[C@@H]1c1cccnc1NC1CC1 72213706 FLIITMANKWXRRG-GFCCVEGCSA-N 231.299 1.949 0 40 BDAB CCc1ccccc1NC(=O)CNC1CC1 37386627 QNXZQKKUMUQOFS-UHFFFAOYSA-N 218.300 1.940 0 40 BDAB C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C 39151476 BCTTWADLQPDUFB-BDAKNGLRSA-N 245.319 1.739 0 40 BDAB NC(=O)c1cc(Br)c2[nH]cnc2c1 73633891 WMYGGEWYVZHNNX-UHFFFAOYSA-N 240.060 1.424 0 40 BDAB COC(=O)c1cnc(NC2CC2)cc1C 72223802 UCYOHKVMDRHPMM-UHFFFAOYSA-N 206.245 1.751 0 40 BDAB CN(C)c1nc(C(F)(F)F)c(CCN)s1 218731478 JFCHICQHGPPCHW-UHFFFAOYSA-N 239.266 1.729 0 40 BDAB CN1CCN2C(=O)N(c3ccccc3)C[C@H]2C1 77266479 QEXYMFPVNXMCNM-GFCCVEGCSA-N 231.299 1.243 0 40 BDAB biogenic,in-vitro O=C(O)C/C(=C/c1cccc(F)c1)C(=O)O 72220954 MOYLYKKVYJVPCG-YWEYNIOJSA-N 224.187 1.768 0 40 BDAB NCCC(=O)N1CCCC[C@@H]1c1cccnc1 83931637 AIZDMGFKLGDLSK-GFCCVEGCSA-N 233.315 1.484 0 40 BDAB biogenic CC(C)c1noc(CSC(=N)N)n1 83589057 UYTYKTPWMKWKHJ-UHFFFAOYSA-N 200.267 1.320 0 40 BDAB O=C(NCc1ccsc1)NC1CCOCC1 225551476 VPWXDXGBDLFGJL-UHFFFAOYSA-N 240.328 1.726 0 40 BDAB COC(=N)c1nc(Cl)n2ccccc12 225745649 MVWYWQHPLNZDMR-UHFFFAOYSA-N 209.636 1.959 0 40 BDAB CCOC(=O)[C@H]1C(=O)C[C@]2(O)CCC[C@@H]1C2 225604148 PCMUMIGUOGSXCJ-UISBYWKRSA-N 226.272 1.060 0 40 BDAB CC(C)Oc1ccc(/C=C/C(N)=O)cc1 44920323 GSCQZDMBALJLMF-VMPITWQZSA-N 205.257 1.972 0 40 BDAB Cc1cccc2[nH]cc([C@@H](O)CCN)c12 82380337 QEZDPRFBGVJZSI-NSHDSACASA-N 204.273 1.859 0 40 BDAB C[C@@H](N)[C@@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238853386 JOEKPRNHOMRKCO-UTINFBMNSA-N 226.320 1.589 0 40 BDAB NC1(Cc2ccccc2Cl)CCNCC1 90494978 CSRZFQQMCRGDHV-UHFFFAOYSA-N 224.735 1.963 0 40 BDAB COc1ccc(CCCN2CC[C@@H](N)C2)cc1 96523486 LOPALQJPUHTKSZ-CYBMUJFWSA-N 234.343 1.661 0 40 BDAB CO[C@@H](C)c1noc(CN(C)c2ncccn2)n1 96449441 AAWZNLJGAKIEIQ-QMMMGPOBSA-N 249.274 1.203 0 40 BDAB FC(F)(F)c1ccncc1N1CCOCC1 95081271 AOVCZBNWHUUFOI-UHFFFAOYSA-N 232.205 1.937 0 40 BDAB CCn1cc2c(n1)[C@@H](COC)CN(CC1CC1)C2 96059895 FWSGVTZVNKTQBV-CYBMUJFWSA-N 249.358 1.859 0 40 BDAB Cc1nnc(CS[C@H]2CCO[C@@H]2C)o1 96484279 IYJWZOQUYLYZJI-SVRRBLITSA-N 214.290 1.789 0 40 BDAB CCNC(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C 92760295 RGJJVDOSJLZELE-SNVBAGLBSA-N 236.319 1.893 0 40 BDAB Cc1nc(C2CCN(C)CC2)sc1C(=O)O 259069183 HNBJCPAOQRKILM-UHFFFAOYSA-N 240.328 1.959 0 40 BDAB COc1nn(C)cc1NCc1cccn1C 256053498 RREMDOIARADKJR-UHFFFAOYSA-N 220.276 1.379 0 40 BDAB Cc1ccc(F)c(N2CCC[C@H](N)C2=O)c1 68575113 OKSWAKJMROVEPW-JTQLQIEISA-N 222.263 1.588 0 40 BDAB in-vitro CCOc1cccc(CN2C[C@@H](CN)CC2=O)c1 70493192 BTNGDRGEQPAVPS-GFCCVEGCSA-N 248.326 1.393 0 40 BDAB Clc1ccc(CN2CCNCC2)nc1 70624949 XADOXBHVAVUZHL-UHFFFAOYSA-N 211.696 1.140 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H]2[C@H]1CN 953075410 MBKZWKQHJYYLPU-OPRDCNLKSA-N 226.320 1.591 0 40 BDAB O=C(O)[C@H]1C[C@]12CCOc1ccccc12 52126523 JXJOMJKPHPZPAD-SKDRFNHKSA-N 204.225 1.811 0 40 BDAB in-vitro CC(C)C(=O)NCCN(C)c1ccccc1 53206969 YNIPVDSRIJFVKK-UHFFFAOYSA-N 220.316 1.895 0 40 BDAB COC[C@H](O)COc1cnc2ccccc2c1 191724789 ICHFIFSPKNPJHL-NSHDSACASA-N 233.267 1.621 0 40 BDAB c1ccc2c(c1)nnn2OCCN1CCCCC1 194370010 CYZCUAWVBSNYSJ-UHFFFAOYSA-N 246.314 1.346 0 40 BDAB Cn1ccc(C(=O)N2CCc3sccc3C2)n1 589298721 NIEMAMQYNWCDBB-UHFFFAOYSA-N 247.323 1.680 0 40 BDAB CC(C)(C)c1nc(Cn2cncn2)no1 96417364 SINBMULIPHYLES-UHFFFAOYSA-N 207.237 1.007 0 40 BDAB CS(=O)(=O)N1C[C@@H]2CCCC[C@H]2C1 98018873 DSGLWFMCYOYMNP-IUCAKERBSA-N 203.307 1.068 0 40 BDAB CCCS(=O)(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2 101260054 KJUJWQKOLRDCCH-GARJFASQSA-N 229.345 1.528 0 40 BDAB CCN(CC(=O)N(C)C)Cc1ccc(C)cc1 51791721 WSMKNEXBHZBXAU-UHFFFAOYSA-N 234.343 1.905 0 40 BDAB CCOC(=O)[C@H](C)NC(=O)c1ccsc1 42374569 WCWXMOXHBADVDX-ZETCQYMHSA-N 227.285 1.430 0 40 BDAB CN1CCC(N(C)C(=S)NC2CC2)CC1 59111965 JNQGROPUQWDVLT-UHFFFAOYSA-N 227.377 1.049 0 40 BDAB CN1CCC[C@@H]1C(=O)Nc1ccccc1 5921186 MBYHXRROGKESQT-LLVKDONJSA-N 204.273 1.719 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1ccc(Cl)cc1 11958394 QJGXYTGFXXUOIF-NSHDSACASA-N 240.734 1.940 0 40 BDAB CC(C)C(=O)Nc1nnc(-c2ccno2)o1 12234488 NWZKAHAYIDTEFQ-UHFFFAOYSA-N 222.204 1.319 0 40 BDAB C[C@H]([C@@H]1CCCN1CCC(=O)O)n1cccn1 12398712 SBSMCCQSOITJKW-MNOVXSKESA-N 237.303 1.383 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NCc1ccccc1C 15014168 BQZWZXIDTSOOPL-NSHDSACASA-N 248.326 1.526 0 40 BDAB C[C@H](c1ccc(F)cc1)N(C)CC(N)=O 16431357 KFMFQUXQONIJEX-MRVPVSSYSA-N 210.252 1.304 0 40 BDAB COc1ccc2c(c1)C(=O)N[C@]1(CCNC1)CC2 19562084 NOJSRUACDYFIDQ-AWEZNQCLSA-N 246.310 1.103 0 40 BDAB COCCN[C@@H](C)c1ccccc1OC 19881315 IAYUWNGQTSOBMI-JTQLQIEISA-N 209.289 1.992 0 40 BDAB CCN(C(C)=O)[C@H]1CCOC2(CCNCC2)C1 205703530 KJQRNCXFIBVENI-LBPRGKRZSA-N 240.347 1.156 0 40 BDAB CC(=O)N1CCc2nc3ncccc3cc2C1 4229301 PIJGNHSQUFBDMR-UHFFFAOYSA-N 227.267 1.534 0 40 BDAB Nc1ccccc1C(=O)OC[C@@H]1CCCO1 5616572 LYUADXFQUGHIKF-VIFPVBQESA-N 221.256 1.605 0 40 BDAB COc1cc2nc(CCN)n(C)c2cc1OC 11567877 GAZGFABQQZQVSW-UHFFFAOYSA-N 235.287 1.092 0 40 BDAB Cc1cc(NS(=O)(=O)c2ccccc2)n[nH]1 6270037 SBGCUIUFBLXSTM-UHFFFAOYSA-N 237.284 1.519 0 40 BDAB CC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C 6510307 FHPYYONXWDZUGV-ZDUSSCGKSA-N 248.326 1.464 0 40 BDAB CC(C)[C@@](C)(NC(=O)c1ccccc1)C(=O)O 1602529 AQSKGOWSJYFPSV-CYBMUJFWSA-N 235.283 1.916 0 40 BDAB F[C@H]1COC[C@H]1Nc1ncnc2ccsc12 585297670 IDYZWFFWWZXRSF-POYBYMJQSA-N 239.275 1.840 0 40 BDAB Cc1ccnc(O[C@@H]2CCC[C@@H]2N(C)C)n1 585651835 QTAOAVVCXVJHAE-WDEREUQCSA-N 221.304 1.647 0 40 BDAB CC(C)(C)C(=O)NCC(=O)Nc1ccccn1 40476454 FKBSKMFKMYKCJM-UHFFFAOYSA-N 235.287 1.182 0 40 BDAB COC(=O)c1cnc(O)c(Br)c1O 40564647 MXEWVVROXOCIKD-UHFFFAOYSA-N 248.032 1.042 0 40 BDAB O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NC1CC1 102305766 PERJKJHKEBXEKD-MFDQJXRNSA-N 223.272 1.012 0 40 BDAB COC(=O)CCN(C(=O)OC)c1ccccc1 1621892 MFRKBGIZCYOUAE-UHFFFAOYSA-N 237.255 1.823 0 40 BDAB CN(C)c1ccc(-c2noc(CCCN)n2)cc1 20268724 PWTFJVMCCJHIBD-UHFFFAOYSA-N 246.314 1.694 0 40 BDAB CC(C)[C@@H](C(=O)O)N1C[C@@H](C)O[C@H](C)C1 36314197 IVUIOODROCAWAT-BBBLOLIVSA-N 215.293 1.205 0 40 BDAB in-vitro C[C@@H](C(=O)NCc1cccc(F)c1)n1cncn1 36391433 RPVCONMXYIARKJ-VIFPVBQESA-N 248.261 1.295 0 40 BDAB C[S@@](=O)c1cc(=O)c2ccccc2s1 6483067 KVLAIBRBZGWARL-AWEZNQCLSA-N 224.306 1.999 0 40 BDAB O=C(O)Cc1nccc(OC(F)F)c1F 396097897 PNOJSPZVJYCFLY-UHFFFAOYSA-N 221.134 1.449 0 40 BDAB O=C(O)[C@]12CCC[C@@H]1CN(CC1CC1)C2 101157804 JEJLOBFIYARNBY-PWSUYJOCSA-N 209.289 1.583 0 40 BDAB in-vitro C[C@H](NC(=O)c1cccnc1)c1ccccn1 28781044 AYBYRNLODOQBNU-JTQLQIEISA-N 227.267 1.968 0 40 BDAB N[C@@H](c1cccc(C(F)(F)F)c1)[C@H](O)C(=O)O 8700604 PSSPHPYIWVLSKB-YUMQZZPRSA-N 249.188 1.151 0 40 BDAB Cc1ccc(NC(=O)CN2CCCC2)cc1N 8703615 JXRVFCSVTOLGLK-UHFFFAOYSA-N 233.315 1.612 0 40 BDAB O=C(Nc1ccccc1O)c1ccc[nH]c1=O 21866465 SVXOXPXOMVLVBU-UHFFFAOYSA-N 230.223 1.333 0 40 BDAB CN1CCC(NC(=O)Cc2cccc(N)c2)CC1 52922424 ZJHOGEXNVZHJHQ-UHFFFAOYSA-N 247.342 1.022 0 40 BDAB C[C@H]1CN(Cc2nc3ccccc3[nH]2)CCN1 22122108 NBPBYFYULCGUCN-JTQLQIEISA-N 230.315 1.357 0 40 BDAB COc1ncnc2nc(Cc3ccccc3)[nH]c12 27026600 VRNSQKCVFAFWDW-UHFFFAOYSA-N 240.266 1.952 0 40 BDAB CCC[C@H]1NC(=O)N[C@H]1CCCCCC(=O)O 22339175 UZFMJACXIWAIOR-ZJUUUORDSA-N 242.319 1.872 0 40 BDAB Cc1ccccc1-n1ncc(C(=O)O)n1 20246482 LGEAUGCPYXZLOW-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CC(=O)N1CCCN(Cc2ccccc2)CC1 53456932 QEMCOILQJHTAEY-UHFFFAOYSA-N 232.327 1.741 0 40 BDAB COCC(=O)N[C@@H](C)c1ccccc1OC 22441890 TZDHFIHAFPUNTG-VIFPVBQESA-N 223.272 1.519 0 40 BDAB Cc1cc(C)n(-c2ccc(N)cc2C(=O)O)n1 863720 PAVFCABVTRSAIV-UHFFFAOYSA-N 231.255 1.770 0 40 BDAB in-vitro CC(C)(C)OC(=O)NCCCC(=N)N 42463284 XXISVYRSBDNLOV-UHFFFAOYSA-N 201.270 1.227 0 40 BDAB Cc1cc(CN(C)C(=O)c2cnn(C)c2C)no1 25138409 CWWMQCZXQJZVPV-UHFFFAOYSA-N 248.286 1.297 0 40 BDAB COCCCSc1nnc(N)s1 37506384 JNTPOCVBPYMNMQ-UHFFFAOYSA-N 205.308 1.249 0 40 BDAB Cc1cc(CN2CCC[C@H](C(=O)O)C2)no1 35084043 PVGWSRHUKUQPBG-VIFPVBQESA-N 224.260 1.280 0 40 BDAB CCS(=O)(=O)Cc1ccc(C(=O)O)cc1 35319910 VFWFAFAXVZZTBX-UHFFFAOYSA-N 228.269 1.320 0 40 BDAB C[C@H](C(=O)NCc1ccccn1)n1cccn1 44667034 LFGKTZKMNOTPCD-SNVBAGLBSA-N 230.271 1.156 0 40 BDAB C[C@H]1CN(C(=O)CCc2ccccc2)CCN1 62615346 QOUXHIIZYIRPPH-LBPRGKRZSA-N 232.327 1.440 0 40 BDAB CCc1ccc(OCc2nnc(N)o2)cc1 26472951 BGJNTQLCJXCGAU-UHFFFAOYSA-N 219.244 1.793 0 40 BDAB Cc1ccc(C(=O)N(C)CC(=O)N(C)C)cc1C 12973452 UDVVAUGHUTVXSJ-UHFFFAOYSA-N 248.326 1.464 0 40 BDAB O=C(Nc1ccc(C(=O)N2CCC2)cc1)C1CC1 12942754 WABJDGWCSHZWKA-UHFFFAOYSA-N 244.294 1.881 0 40 BDAB Cc1ccc(C(=O)O)cc1OCC(=O)NC1CC1 13278091 JYFUCWBIPHQNSF-UHFFFAOYSA-N 249.266 1.351 0 40 BDAB COCCNC(=O)c1c(F)cccc1Cl 13331839 CGHPQWZXGPCAII-UHFFFAOYSA-N 231.654 1.855 0 40 BDAB CC[C@H]1CN(Cc2cscn2)CCO1 65591947 NTGQUVMHQZKUCW-JTQLQIEISA-N 212.318 1.754 0 40 BDAB O=C(NCCCCNc1ccccn1)NC1CC1 68556341 XWLMLINZLAOQRX-UHFFFAOYSA-N 248.330 1.735 0 40 BDAB Cc1cnn([C@H](C)[C@H](C)NCc2cc[nH]n2)c1 69463753 GUIYQEAUQYMLOD-WDEREUQCSA-N 233.319 1.654 0 40 BDAB CCCC[C@H](O)c1cc(OC)cc(=O)o1 14502658 FWFKXWDSIIPMJT-VIFPVBQESA-N 212.245 1.872 0 40 BDAB in-vitro CCCSc1nc2c(c(=O)[nH]1)CCC2 5525570 NTASIUGWNBHXPR-UHFFFAOYSA-N 210.302 1.761 0 40 BDAB CCOc1cnc(Br)c(N)c1 15021182 QMKWFTLJPPPHTB-UHFFFAOYSA-N 217.066 1.825 0 40 BDAB in-vitro COC(=O)[C@H]1CCc2nnc(-c3ccco3)n21 62709417 DDYABGQXGTYPII-SSDOTTSWSA-N 233.227 1.198 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccco2)[C@@H]1CN 69726421 PHJWMOISXVOMAE-VHSXEESVSA-N 222.288 1.479 0 40 BDAB C[C@H](O)CN(CCCCO)c1ccccc1 69777204 ZPOZXGHIJWOXAT-LBPRGKRZSA-N 223.316 1.646 0 40 BDAB O=C(NC[C@@H]1CCCCN1)c1ccccc1 19263590 CQDZPECTECONTE-LBPRGKRZSA-N 218.300 1.559 0 40 BDAB in-vitro c1cnc(N[C@H]2CCCc3cn[nH]c32)nc1 96476916 SRUPDHWCKUANLS-VIFPVBQESA-N 215.260 1.689 0 40 BDAB C[C@@H](CO)NC(=O)c1cccc2cc[nH]c12 84059481 VJYTYAALDHYMGT-QMMMGPOBSA-N 218.256 1.279 0 40 BDAB COc1cc(N)ccc1OC[C@@H](O)C1CC1 118220998 WFQPZIWODXQUHM-SNVBAGLBSA-N 223.272 1.427 0 40 BDAB CC[C@@H](NC(=O)c1cc(C)cc(F)c1)C(=O)O 97018482 JYGXVWHJAXQKBI-SNVBAGLBSA-N 239.246 1.727 0 40 BDAB CCn1nc(C)c(CNCCn2cccn2)c1C 72274443 CBOQJHSUBXRIKE-UHFFFAOYSA-N 247.346 1.506 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)Nc1nncn1C 97143506 XPDRIKKBQGYHOB-SECBINFHSA-N 246.270 1.221 0 40 BDAB COc1ccccc1CCCn1cncn1 97236046 SMSNBOVVYXZSMB-UHFFFAOYSA-N 217.272 1.920 0 40 BDAB O=C(c1cscn1)N1CCOc2ncccc21 89807762 HCUPOUNPXVHPJS-UHFFFAOYSA-N 247.279 1.577 0 40 BDAB CCN(C(=O)[C@@H]1CC[C@H](C)O1)[C@H](C)COC 95418432 HBCSGJYUGZLKLI-VWYCJHECSA-N 229.320 1.437 0 40 BDAB COc1cc(C(=O)CCC(=O)O)ccn1 95883312 UKKHJVMMQKXCOS-UHFFFAOYSA-N 209.201 1.138 0 40 BDAB in-vitro CCOC[C@H](O)CN1CCc2cccc(F)c21 95972732 AVWGVMUIBMSJHZ-LLVKDONJSA-N 239.290 1.586 0 40 BDAB CC(C)n1ncc2cc(S(N)(=O)=O)ccc21 78210715 PTEZORUMFKQJPT-UHFFFAOYSA-N 239.300 1.265 0 40 BDAB in-vitro COCCN1CCNC[C@@H]1c1ccccc1 62610203 VMVJJJQWCYNFFH-CYBMUJFWSA-N 220.316 1.279 0 40 BDAB NCCc1cccnc1Br 34455380 UJORRABWNOHMTO-UHFFFAOYSA-N 201.067 1.345 0 40 BDAB NC1CN(c2cc(C(F)(F)F)ccn2)C1 38917460 LDHZTKVFHPXVAY-UHFFFAOYSA-N 217.194 1.248 0 40 BDAB CC(C)OCCCN1CCN[C@@H]2CCC[C@H]21 218842650 SHGHLIYBOOHATO-CHWSQXEVSA-N 226.364 1.628 0 40 BDAB OC[C@H](NCc1ccccc1)c1cccnc1 38111000 PSEXJXUVCHIOGX-AWEZNQCLSA-N 228.295 1.905 0 40 BDAB Fc1ccccc1CNC[C@H]1CCCNC1 72202949 BTNKVAVEWGEGDH-NSHDSACASA-N 222.307 1.915 0 40 BDAB Cn1ncc2c1CCC[C@@H]2N[C@@H]1C=C[C@H](CO)C1 183581032 PEBQYRKQKNQPER-LOWVWBTDSA-N 247.342 1.324 0 40 BDAB CC(C)(C)OC(=O)NCC1CC(N)C1 72208878 OVVBOBKSGLYQRG-UHFFFAOYSA-N 200.282 1.248 0 40 BDAB O=C(O)c1cc(C(=O)O)c(Br)o1 217907392 KSRQIGIULXHLKI-UHFFFAOYSA-N 234.989 1.439 0 40 BDAB Cc1snnc1C(=O)NCc1cccs1 72239910 UUQADBJIMASRJF-UHFFFAOYSA-N 239.325 1.838 0 40 BDAB CSCC(=O)N1CCc2ccccc21 32999922 BVBQHDIHQIUTGQ-UHFFFAOYSA-N 207.298 1.939 0 40 BDAB C=CC(=O)N1CCC[C@H](C(F)(F)F)C1 37749989 IWUIOHXZSLFOEN-ZETCQYMHSA-N 207.195 1.973 0 40 BDAB CC1(N)COC2(OC1)C1CC3CC(C1)CC2C3 71196147 WNASLDDWNNJVQZ-UHFFFAOYSA-N 237.343 1.903 0 40 BDAB CC(C)(C)OC(=O)NCc1ccc(=O)[nH]c1 72225650 JZGBJFCTRGGRMU-UHFFFAOYSA-N 224.260 1.400 0 40 BDAB Nc1cc(=O)[nH]c(CCc2ccccc2)n1 44380154 GWHKMKIYHGRORS-UHFFFAOYSA-N 215.256 1.137 0 40 BDAB CC(C)N(CCO)[C@@H](C)c1cnccn1 79422313 OOSCOTNMXCVDNL-JTQLQIEISA-N 209.293 1.240 0 40 BDAB CNC[C@@H]1CCCN(C(=O)c2ccc(C)n2C)C1 40594784 FTSHKVVILYLBCJ-LBPRGKRZSA-N 249.358 1.405 0 40 BDAB CCOc1cccc2c(O)c(C(=O)O)nnc12 225742835 HFOUPZUINAKXSK-UHFFFAOYSA-N 234.211 1.432 0 40 BDAB COC(=O)[C@@](C)(c1ccccc1)N1CCOCC1 85393547 VVBVYRVZNHMBOJ-CQSZACIVSA-N 249.310 1.407 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)c1cnco1 82336228 VTHPDDWIBVQXCY-UHFFFAOYSA-N 232.195 1.656 0 40 BDAB O=C(O)c1cnc(Cc2ccccc2)nc1 40449099 XYAAKCPDDITQEI-UHFFFAOYSA-N 214.224 1.766 0 40 BDAB Cc1ccc(-n2nc(C)cc(C(=O)O)c2=O)cc1 89263589 IRDCXGMDKBLZFZ-UHFFFAOYSA-N 244.250 1.548 0 40 BDAB COc1ccc(C(=O)O)c(C(F)(F)F)n1 83305310 OXWGOGDDBVOKAB-UHFFFAOYSA-N 221.134 1.807 0 40 BDAB NCc1nc(-c2cc3ccccc3o2)no1 40165585 SJLAFPIECDBYQX-UHFFFAOYSA-N 215.212 1.942 0 40 BDAB OCc1n[nH]c2cccc(Br)c12 89195839 HYPQKELBTSSPIN-UHFFFAOYSA-N 227.061 1.818 0 40 BDAB CCN(CC)c1ncc(C(=O)O)c(C2CC2)n1 43558534 KDRVRVVURNQUEX-UHFFFAOYSA-N 235.287 1.898 0 40 BDAB CC(C)c1noc(CN2CCOC[C@H]2C)n1 44914252 YEOWOAWYYXTDLW-SECBINFHSA-N 225.292 1.414 0 40 BDAB CO[C@H](C)CCOC(=O)c1cccc(C)n1 96442905 MRVYGLGDCCPPKZ-SNVBAGLBSA-N 223.272 1.972 0 40 BDAB CN1CCO[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 96215828 MMGKKVSUFGJNAC-LSDHHAIUSA-N 246.354 1.449 0 40 BDAB Cc1occc1C(=O)NC1(CC(=O)O)CCC1 94290832 GAJQKMRLFFNDGR-UHFFFAOYSA-N 237.255 1.715 0 40 BDAB c1coc(CN2CCC3(CC2)COC3)c1 96051211 ALRGBXYFVIRHKG-UHFFFAOYSA-N 207.273 1.892 0 40 BDAB Cc1ccc2c(c1)[C@H](NCCOCCO)[C@H](C)C2 97233849 VSJIXJMPRNSRRS-IUODEOHRSA-N 249.354 1.827 0 40 BDAB COc1ccc2c(c1)nc(N)n2CC(C)(C)O 148746636 RARQIHZICXGMHK-UHFFFAOYSA-N 235.287 1.398 0 40 BDAB Cc1cncc(C(=O)N2[C@H](C)CN(C)C[C@H]2C)c1 95975213 GSPRDRJQXZNKCR-VXGBXAGGSA-N 247.342 1.555 0 40 BDAB CC(C)N(CCN)[C@H]1CCCC[C@H]1N(C)C 242688010 VCQRHQPOPDTDMB-OLZOCXBDSA-N 227.396 1.528 0 40 BDAB CCn1cc(NCc2cnn(CC)c2F)cn1 256054587 WXEYNWRENJECHS-UHFFFAOYSA-N 237.282 1.871 0 40 BDAB COc1cccc(OCCNC(C)=O)c1 28864687 VVQJGZNKMCZNDX-UHFFFAOYSA-N 209.245 1.210 0 40 BDAB Nc1ncc(Br)nc1C(F)F 575629176 LMIPYOJRHNDFAB-UHFFFAOYSA-N 224.008 1.759 0 40 BDAB Cc1ccc2c(c1)nc(N)n2C(C)(C)CO 675081953 PBUDXUJMXJHCJD-UHFFFAOYSA-N 219.288 1.654 0 40 BDAB Cc1cc(CN(C)[C@H]2CCCC[C@@H]2O)no1 162887332 WFFXKCVIWUDEFB-RYUDHWBXSA-N 224.304 1.718 0 40 BDAB CCN(C(=O)[C@@H]1CCCO1)C1CCCC1 45486798 DSCCYLBZHMHNTR-NSHDSACASA-N 211.305 1.957 0 40 BDAB O=C1C[C@H](Cc2ccc(F)cc2)C(=O)N1 57938390 FHFPYXBMRQZGPA-QMMMGPOBSA-N 207.204 1.031 0 40 BDAB in-vitro CCn1nc(I)cc1N 953025484 LKNXSBPUMCWKAR-UHFFFAOYSA-N 237.044 1.090 0 40 BDAB NC1(C(=O)O)CCC(OC(F)(F)F)CC1 953107965 KUVYKXMYXJNOEY-UHFFFAOYSA-N 227.182 1.248 0 40 BDAB NC(=O)[C@H]1CCCCN1CCOc1ccccc1 65562430 XLIVVZXAFABOQC-CYBMUJFWSA-N 248.326 1.405 0 40 BDAB CNC(=O)c1ccc(-n2nc(C)nc2C)cc1 79452115 CQBLHAXPKNYECE-UHFFFAOYSA-N 230.271 1.244 0 40 BDAB CCOc1cccc(NC(=O)COC)c1 55768430 MRSKUHVOXOEGPT-UHFFFAOYSA-N 209.245 1.670 0 40 BDAB CCN(CC)C(=O)N1CCC[C@H]1C(C)(C)O 89967687 ZSTCFEBNZOYZAL-JTQLQIEISA-N 228.336 1.684 0 40 BDAB CCn1cc(CNC[C@H](O)c2ccco2)cn1 96446406 FUVKZQLNVQMNOU-NSHDSACASA-N 235.287 1.319 0 40 BDAB COc1cc(C(=O)O)c(Br)cc1O 207696914 JIPNYFGKCMJPMM-UHFFFAOYSA-N 247.044 1.862 0 40 BDAB Cc1cc(C)cc(C[C@@H](CN)C(=O)O)c1 16696861 JIGYTVPJHFJCOW-NSHDSACASA-N 207.273 1.505 0 40 BDAB O=C(O)/C=C/C(=O)O[C@@H]1C[C@H]2CC[C@@H]1C2 13132500 LYWHMRGFYPLVAT-IYYSROKISA-N 210.229 1.359 0 40 BDAB CCCCS(=O)(=O)Nc1cn(C)nc1C 14248786 UNLLOOLIMXMTOB-UHFFFAOYSA-N 231.321 1.270 0 40 BDAB COC(=O)CCc1ccc2c(c1)NC(=O)CC2 3845231 ODWSBLXUFSDAJH-UHFFFAOYSA-N 233.267 1.677 0 40 BDAB biogenic O=C(NC1CCOCC1)N1CCC(F)(F)CC1 585148574 WCWCNHCFYRHYCL-UHFFFAOYSA-N 248.273 1.606 0 40 BDAB CC[C@@]1(C)Cc2[nH]c(=O)c(C(=O)O)cc2CO1 3984912 IDVZPONJIJSXKY-LBPRGKRZSA-N 237.255 1.315 0 40 BDAB biogenic Cc1c(C(=O)C(N)=O)c2ccccc2n1C 4030349 RWHOPNVWNBHISF-UHFFFAOYSA-N 216.240 1.155 0 40 BDAB CCN(CC)CC(=O)Nc1cccc(N)c1 8703585 GOHHTRIDHXIBGE-UHFFFAOYSA-N 221.304 1.549 0 40 BDAB in-vitro O=C(NC1CCCCCC1)[C@H]1COCCO1 40088317 AYQQSAUVVLRAIR-LLVKDONJSA-N 227.304 1.241 0 40 BDAB COC(=O)C(=O)CC(=O)c1cccc(Cl)c1 100564695 UEZWIRYNFIAZNY-UHFFFAOYSA-N 240.642 1.655 0 40 BDAB CNC(=O)c1cc(Br)cnc1NC 50725848 RLZQCFCVHMATDW-UHFFFAOYSA-N 244.092 1.245 0 40 BDAB Cc1cc(N(C)C[C@@H]2CCOC2)nc(C)n1 96453822 KMTTUWIRGMGGNT-NSHDSACASA-N 221.304 1.566 0 40 BDAB CC(=O)Nc1n[nH]c2nc(C)cc(C)c12 4003132 AKUZVUGTYQLLAA-UHFFFAOYSA-N 204.233 1.533 0 40 BDAB C[C@H]1CN(C(=O)Cc2ccccc2)CCO1 40635367 XOUHWNZENWTXGJ-NSHDSACASA-N 219.284 1.476 0 40 BDAB c1ccc(-c2ccc(N3CCNCC3)nn2)cc1 11567976 GSQDWXKOJGHXCX-UHFFFAOYSA-N 240.310 1.553 0 40 BDAB CC(C)Oc1ccc(-n2cnnn2)cc1 59588512 RTLFOHRXBXWXKL-UHFFFAOYSA-N 204.233 1.450 0 40 BDAB O=C([C@@H]1CCCO1)N1CCO[C@@H]2CCCC[C@H]21 41194545 BZLHCYUKCYVCMG-UTUOFQBUSA-N 239.315 1.335 0 40 BDAB CC(=O)N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(=O)O)C3 103572281 NSPMPDHJHHKHFR-FOUMNBMASA-N 237.299 1.498 0 40 BDAB NCc1ccccc1CN1CCC(O)CC1 22176128 HTFVKXJKSSRXQI-UHFFFAOYSA-N 220.316 1.102 0 40 BDAB in-vitro CC1CCN(c2ncccc2CN)CC1 22210487 RNLSPTLVVIGPMQ-UHFFFAOYSA-N 205.305 1.777 0 40 BDAB COCCNC(=O)c1cc(C)nc2onc(C)c12 54377158 ZPWCHDNHOBDFLW-UHFFFAOYSA-N 249.270 1.216 0 40 BDAB C[C@H](CNC(=O)c1ccsc1)N1CCCC1 42504835 FYLDCYGIBPEMOR-SNVBAGLBSA-N 238.356 1.962 0 40 BDAB CCn1cnnc1CNC(=O)NC1CCCC1 47618448 QMEMYCDYMVWZNL-UHFFFAOYSA-N 237.307 1.040 0 40 BDAB CNCc1cc(=O)oc2cc(C)ccc12 16477735 YNGQYKQAJPNLLY-UHFFFAOYSA-N 203.241 1.821 0 40 BDAB Cc1ccc(O)c(CN[C@H](C)Cn2cccn2)n1 69351385 UOVKMMSFNCXCAL-LLVKDONJSA-N 246.314 1.470 0 40 BDAB CN(c1ccc(F)cc1)S(=O)(=O)C1CC1 171337140 BIRNDTVFZUHURV-UHFFFAOYSA-N 229.276 1.754 0 40 BDAB COCCNC(=O)Nc1ccccc1N(C)C 69445438 OUNQFLXMDNTYBW-UHFFFAOYSA-N 237.303 1.521 0 40 BDAB C1CCCN(CCCNC2=NCCCN2)CC1 65503431 FIRYPCCBBVWCIM-UHFFFAOYSA-N 238.379 1.191 0 40 BDAB Cn1ccc(CNc2ccc(C(=O)O)cc2)n1 20353785 XFKUCUDIEVMORB-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB CCn1nc(C(=O)N(C)C)c2ccccc2c1=O 6430239 VBFUJSDILJVHQF-UHFFFAOYSA-N 245.282 1.118 0 40 BDAB Nc1ccccc1C(=O)N1CCC(C(=O)O)CC1 5556341 MFMDWUTVSOCZJZ-UHFFFAOYSA-N 248.282 1.206 0 40 BDAB C[C@@H](N)C(=O)NC1(c2ccc(Cl)cc2)CC1 82255866 QNTIIDZIWORLPB-MRVPVSSYSA-N 238.718 1.793 0 40 BDAB Cc1ccc(N)cc1N1C(=O)CCC1=O 8703465 LEACTTGAGLHMFQ-UHFFFAOYSA-N 204.229 1.231 0 40 BDAB in-vitro C[C@@H](N)CCC(=O)NCc1ccc(F)cc1 69838852 DEPVKHVZAILWDX-SECBINFHSA-N 224.279 1.569 0 40 BDAB O=C(O)[C@@H]1O[C@@H]1c1ccccc1Br 67801481 MPYXZBLIAUVRGB-HTQZYQBOSA-N 243.056 1.974 0 40 BDAB CNC(=O)CCSCc1csc(C)n1 9040862 YYEGEKBPIMIHSH-UHFFFAOYSA-N 230.358 1.821 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1 71790828 DWPWUTVKBYXVLI-MNOVXSKESA-N 211.305 1.718 0 40 BDAB in-vitro COc1ccc([C@H](N)CN(C)C)cc1OC 19821463 NPBZJCDQBFZTQF-SNVBAGLBSA-N 224.304 1.265 0 40 BDAB in-vitro N[C@H](C(=O)O)c1ccc(F)c(Cl)c1F 72196300 AGLNUGYCNGCHEO-ZETCQYMHSA-N 221.590 1.703 0 40 BDAB C1C[C@@]2(CCN(c3nc(C4CC4)no3)C2)CO1 84136931 SHPWHXBQHOHXGM-GFCCVEGCSA-N 235.287 1.564 0 40 BDAB C[C@H]1CNC[C@@H](C)N1Cc1ccccc1 23473332 BNPHYNQCHNBJEL-TXEJJXNPSA-N 204.317 1.869 0 40 BDAB OC[C@@H]1CCCCC[C@@H]1NCc1ccon1 97101701 YYTXOHFZKQRKHI-JQWIXIFHSA-N 224.304 1.705 0 40 BDAB CCNC(=O)CCc1ccc(OC)c(OC)c1 20489521 RFBYLUIKZMGIQR-UHFFFAOYSA-N 237.299 1.773 0 40 BDAB COC(=O)c1cc2ccc(OC)cc2nn1 66346752 USADUDZTHBKGGT-UHFFFAOYSA-N 218.212 1.425 0 40 BDAB CC(C)Oc1ccccc1CNCCN 37712862 YLDMAGQGUVMMOO-UHFFFAOYSA-N 208.305 1.522 0 40 BDAB CNC(=O)[C@@H]1[C@H]2Cc3c(Cl)cccc3[C@H]21 527531987 FONBVIVWVFQIFU-JMJZKYOTSA-N 221.687 1.972 0 40 BDAB CC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 33487621 JAWDAHZXWPYDQZ-UHFFFAOYSA-N 239.296 1.211 0 40 BDAB C[C@@](C(=O)O)(c1ccccc1)N1CCOCC1 37358931 UZFMKMKPBCDKEW-ZDUSSCGKSA-N 235.283 1.319 0 40 BDAB CN1CC[C@@H](NCc2cccs2)C1=O 70582962 ZODIBUNVGQTQEO-SECBINFHSA-N 210.302 1.068 0 40 BDAB O=C(NCc1nc(-c2cccs2)no1)C1CC1 36133197 BXFMSVPWCBCWRF-UHFFFAOYSA-N 249.295 1.824 0 40 BDAB CC[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C 39093181 NPVSZBWGMJMOCS-SFYZADRCSA-N 203.282 1.671 0 40 BDAB Brc1ccccc1[C@H]1CNCCN1 38541307 ZDTWPFQUEVKTCT-SNVBAGLBSA-N 241.132 1.683 0 40 BDAB O=c1cc(Cl)nc([C@H]2CCCO2)[nH]1 217729561 JFUOHUKXOGIQGQ-RXMQYKEDSA-N 200.625 1.275 0 40 BDAB Cc1n[nH]cc1C(=O)N1CCC[C@H]1c1cc[nH]n1 72357287 XLCDPZMKTGGKFW-NSHDSACASA-N 245.286 1.419 0 40 BDAB Clc1ncc(CNC[C@H]2CCCNC2)s1 72203553 UOEOFNWUBKKAJY-QMMMGPOBSA-N 245.779 1.886 0 40 BDAB CCN(CC(N)=O)C[C@H]1C(C)=CCC[C@H]1C 188073912 ITCUOPUXRWXGAD-NEPJUHHUSA-N 224.348 1.786 0 40 BDAB CCN(CC)C(=O)[C@H]1Cc2ccccc2O1 32768053 LQYFGUHNYQQIIH-GFCCVEGCSA-N 219.284 1.859 0 40 BDAB NCc1cc(F)c(OC2CCOCC2)c(F)c1 85652880 RGLBMAQHKSSNJP-UHFFFAOYSA-N 243.253 1.981 0 40 BDAB CCOC(=O)NC[C@@](C)(O)CCSC 75157378 WKWSREMYLITEDM-VIFPVBQESA-N 221.322 1.237 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)c1cscn1 83793344 WZJKTHCRGSJVGK-MRVPVSSYSA-N 237.284 1.585 0 40 BDAB O=C1NC2(CCNCC2)C[C@H]1c1ccccc1 96261127 BWRNAQWQNXPJEF-LBPRGKRZSA-N 230.311 1.412 0 40 BDAB COc1ccc(OC)c(OCCC(=O)O)c1 98179001 HKYDDXZAWXIJCM-UHFFFAOYSA-N 226.228 1.557 0 40 BDAB CCn1cc(N)c(NCc2ccco2)n1 95836785 ZHNJNKUZPLNWMR-UHFFFAOYSA-N 206.249 1.690 0 40 BDAB Cn1nc(-c2nc(CN)no2)c2ccccc21 96511469 DNYLCGMZNCFGQF-UHFFFAOYSA-N 229.243 1.082 0 40 BDAB COc1cccc(C2(C(=N)NO)CC2)c1 98213538 LQFBVXCPAQHMFS-UHFFFAOYSA-N 206.245 1.683 0 40 BDAB Cc1nc(Cl)c(N)c(NC[C@H]2CCCO2)n1 95096563 TZBQNOYFVWRDHN-SSDOTTSWSA-N 242.710 1.612 0 40 BDAB COC(=O)[C@@]1(N)CC[C@H]1Cc1ccccc1 242547814 KTQNJNMKRQWVME-WCQYABFASA-N 219.284 1.510 0 40 BDAB CCn1cc(C)c(NCc2ccn(C)n2)n1 256053098 PZVAGIREOYAENN-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CC(C)n1cc(-c2[nH]ncc2C=O)cn1 256053251 QRUYGDGBNJMWEO-UHFFFAOYSA-N 204.233 1.667 0 40 BDAB OCc1cn([C@@H]2CCc3cc(Cl)ccc32)nn1 630617055 WFDCAZKYDBGBJW-GFCCVEGCSA-N 249.701 1.959 0 40 BDAB COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1OC 390709008 IMGPTJPNIMPQCR-OLZOCXBDSA-N 249.310 1.306 0 40 BDAB O=C(O)[C@@H](Cc1ccccc1F)N1CCCC1 41278241 RXOHTWLVUXARGW-GFCCVEGCSA-N 237.274 1.917 0 40 BDAB CC[C@H](C)N(C1CC1)[C@@H]1CNCC[C@@]1(C)O 685936321 QMSBJDKRCKCHIB-CYZMBNFOSA-N 226.364 1.362 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1ccco1 42511233 BQGLIRHFILMSKR-SECBINFHSA-N 219.244 1.295 0 40 BDAB O[C@H]1CCOC[C@H]1OCc1ccccc1 44191544 DBJPKMLQQDMSQY-NWDGAFQWSA-N 208.257 1.353 0 40 BDAB in-vitro CCc1nc(C)c(C(=O)Nc2cnn[nH]2)s1 935596658 PKMFLCHWAKQNPK-UHFFFAOYSA-N 237.288 1.384 0 40 BDAB Cn1cnc(Nc2ccc(Cl)cn2)cc1=O 1565522345 NFICKXLUVHRKHE-UHFFFAOYSA-N 236.662 1.572 0 40 BDAB COc1ccccc1-n1nc(C(=O)O)cc1O 217706087 ZDSMARODXSXRJJ-UHFFFAOYSA-N 234.211 1.285 0 40 BDAB COCCNC(=S)Nc1ccc(F)cc1F 13787453 RXGNFXHXBCLALV-UHFFFAOYSA-N 246.282 1.898 0 40 BDAB O=C(O)C(CCCc1ccsc1)C(=O)O 1542984400 DCRPMALLBPBHKH-UHFFFAOYSA-N 228.269 1.856 0 40 BDAB CC(C)(C)OC(=O)N=S1(=O)CCC(N)CC1 1772820965 QWZMFZHUVWYUPN-UHFFFAOYSA-N 248.348 1.511 0 40 BDAB Cc1ccccc1CN1C[C@H](CO)CC1=O 11893229 YHVWOUHFNHXHSF-LLVKDONJSA-N 219.284 1.336 0 40 BDAB COCCNc1c(C=O)c(=O)[nH]c2ccccc12 13997037 GDHHGQFQXHIVHR-UHFFFAOYSA-N 246.266 1.399 0 40 BDAB Cc1cccc(N2C[C@@H](CN)OC2=O)c1 19669039 LXWOHVWKOWVRON-SNVBAGLBSA-N 206.245 1.279 0 40 BDAB Cc1ncc(C(=O)N2CCC(C)CC2)c(C)n1 19937082 LQHUIVIDSFSBGQ-UHFFFAOYSA-N 233.315 1.966 0 40 BDAB O=C(NCCC1=CCCCC1)c1cc(O)ncn1 225525392 QGTLWTDVZHRJMT-UHFFFAOYSA-N 247.298 1.803 0 40 BDAB NC(=O)COC(=O)c1cccc(C(F)(F)F)c1 3386161 NKCBDVCRJZORIK-UHFFFAOYSA-N 247.172 1.348 0 40 BDAB CCn1nccc1CN(C)C(=O)c1ccncc1 28219270 GGYWQKJURPUUOH-UHFFFAOYSA-N 244.298 1.570 0 40 BDAB COC(=O)c1ccc(=O)n(-c2cccc(F)c2)c1 531438157 AHDLNUGCJZYMIX-UHFFFAOYSA-N 247.225 1.763 0 40 BDAB Cc1cc(C(=O)N2CCC[C@H]([C@@H](C)N)C2)on1 70173038 JPZAPTUPEPHPFP-ZJUUUORDSA-N 237.303 1.182 0 40 BDAB Ic1nccs1 2389518 VAQSRTGFMKWNIH-UHFFFAOYSA-N 211.027 1.748 0 40 BDAB in-vitro Cn1cc(C(=O)N(Cc2ccco2)C2CC2)cn1 40497027 CSMONXOMURXYGB-UHFFFAOYSA-N 245.282 1.818 0 40 BDAB CCOC(=O)[C@@H](c1ccccc1)[C@@H](C)N 1710339 GQEDVMVEVIKYGN-MWLCHTKSSA-N 207.273 1.681 0 40 BDAB C[C@@H](CN(C)C)C(=O)c1ccccc1C(=O)O 1848443 LFJBYLRACCLXHW-VIFPVBQESA-N 235.283 1.765 0 40 BDAB in-vitro CC(=O)c1cnc2[nH]c3ccccc3n2c1=O 100920147 ZYCUOMPKGUFZTP-UHFFFAOYSA-N 227.223 1.378 0 40 BDAB O=C(O)[C@@H](O)Cc1ccc(Br)cc1 32101927 YVPYVGILADXNJV-QMMMGPOBSA-N 245.072 1.437 0 40 BDAB CCOC(=O)C[C@@H](O)c1ccc(F)c(F)c1 52248635 ZOGDGDQVUYOSQW-SNVBAGLBSA-N 230.210 1.951 0 40 BDAB in-vitro CCOc1ccc(CN[C@@H](CC)CO)cc1 8326367 LVAQNOIQAJZSPF-LBPRGKRZSA-N 223.316 1.946 0 40 BDAB COC(=O)[C@H](C)Oc1cccc(C=O)c1 8698465 XYICAICUHXILNM-QMMMGPOBSA-N 208.213 1.439 0 40 BDAB CCN1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 32779787 VEUDKDSNRNPNCS-UHFFFAOYSA-N 248.330 1.065 0 40 BDAB COc1ccc(CNC(=O)NC2CC2)cn1 23108168 NNALTFFCSWQGRX-UHFFFAOYSA-N 221.260 1.052 0 40 BDAB Cc1nc(NC(=O)[C@@H](C)CN)sc1C 54345215 LWLROEHCDCAIKJ-YFKPBYRVSA-N 213.306 1.293 0 40 BDAB CCN(CCN)C(=O)OCc1ccccc1 115874685 QWSKQIZFQPGGRE-UHFFFAOYSA-N 222.288 1.604 0 40 BDAB CCc1nnsc1C(=O)NCc1cccnc1 27683103 OFIJKNBAXYQQGH-UHFFFAOYSA-N 248.311 1.426 0 40 BDAB Cc1ccsc1/C=C1\NC(=O)NC1=O 12403103 FCYZXUYVZFESPZ-XQRVVYSFSA-N 208.242 1.237 0 40 BDAB COc1c[nH]c(C(=O)Nc2cccnc2)cc1=O 61718490 VHBLNNZRKVBKMN-UHFFFAOYSA-N 245.238 1.031 0 40 BDAB CC[C@@H](C)NC1(C(=O)O)Cc2ccccc2C1 38066552 OJKAZCHSOPWDBR-SNVBAGLBSA-N 233.311 1.997 0 40 BDAB Cc1ccccc1C(=O)N[C@H](C)CCC(=O)O 70310750 PPXUXFJJPNESPY-SNVBAGLBSA-N 235.283 1.978 0 40 BDAB CCCCNC(=O)N[C@@H]1CCN(CC2CC2)C1 69846292 WFTIBHAKOAZLLN-GFCCVEGCSA-N 239.363 1.570 0 40 BDAB CCNC(=O)Cn1cc(-c2ccccc2)nn1 66263744 WPXJHKNQJFBURS-UHFFFAOYSA-N 230.271 1.081 0 40 BDAB CN(C)C[C@H]1CCCCN1C(=O)c1ccncc1 66948521 LVGYPZVAEOPDDQ-CYBMUJFWSA-N 247.342 1.638 0 40 BDAB Cc1cc(C)cc(NC(=O)N[C@H](C)C(=O)O)c1 5957766 ZPDDKMKFNJPPPS-SECBINFHSA-N 236.271 1.898 0 40 BDAB biogenic O=C(O)C[C@@H]1CCCN1C(=O)C1CC=CC1 82865987 XQHSLGMOFZHRLB-JTQLQIEISA-N 223.272 1.418 0 40 BDAB Nc1cccc(COC[C@@H]2CCCO2)c1 19395240 POJRATSCRJVQEK-LBPRGKRZSA-N 207.273 1.964 0 40 BDAB in-vitro Cc1nsc(NC(=O)N[C@H]2CCSC2)n1 19836232 BHLIZJBDWNSSSO-LURJTMIESA-N 244.345 1.474 0 40 BDAB C[C@H](O)CCNC(=O)Nc1ccncc1F 97135686 GDUAPQNMUBZPBB-ZETCQYMHSA-N 227.239 1.113 0 40 BDAB CC[C@H](C(=O)Nc1ccc(OC)cc1)N(C)C 84718762 KAIQBYOVFPSBLL-GFCCVEGCSA-N 236.315 1.974 0 40 BDAB NC1CCN(c2nccnc2Cl)CC1 73737279 GOOLAGXVIILYII-UHFFFAOYSA-N 212.684 1.058 0 40 BDAB CCOc1ccc(Cn2cncn2)nc1 88520756 YXIATYJIOSURQJ-UHFFFAOYSA-N 204.233 1.120 0 40 BDAB Cc1cc(NC(=O)N[C@@H](C)[C@@H](C)CO)no1 95960840 OSRGYLRYRWQHQV-XPUUQOCRSA-N 227.264 1.121 0 40 BDAB CCCNC(=O)[C@@H](C)Oc1cccc(OC)c1 22524316 PWDPONGUDNACRS-SNVBAGLBSA-N 237.299 1.989 0 40 BDAB CCNCc1ccc(OCC(=O)O)cc1 62716792 MNTDHRCCETUTMQ-UHFFFAOYSA-N 209.245 1.260 0 40 BDAB COc1nccn(-c2ccc(F)cc2)c1=O 6817307 BYELVCCYKLLUCT-UHFFFAOYSA-N 220.203 1.380 0 40 BDAB CCN(Cc1ccco1)Cc1nnc(C)o1 42148482 PREPGUOVFKNZGC-UHFFFAOYSA-N 221.260 1.993 0 40 BDAB COc1cccc(O[C@@H](C)C(=O)NC2CC2)c1 38754688 FYSDLKZMTIGVRT-VIFPVBQESA-N 235.283 1.741 0 40 BDAB COC(=O)c1c[nH]cc1-c1ccccn1 72207402 GYZVVQHDGNCEFI-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB COC(=O)C1=CN(C)C(=O)C[C@@H]1c1ccccc1 3846717 ICDKQMXLYGHLLQ-LLVKDONJSA-N 245.278 1.689 0 40 BDAB biogenic Cc1ccsc1CN(C(=O)CN)C(C)C 79436278 MYIOGNPHWWMRBH-UHFFFAOYSA-N 226.345 1.752 0 40 BDAB CC(C)c1cc(C(=O)O)nc(N(C)C)n1 32012148 XQSBKCOUOLCVRH-UHFFFAOYSA-N 209.249 1.364 0 40 BDAB c1cc2c(cc1CNC1CCNCC1)OCO2 38040656 UMLDRXOHHCZZGP-UHFFFAOYSA-N 234.299 1.257 0 40 BDAB CCC(=O)N1CC(c2n[nH]c3ncccc23)C1 72383296 CCXKATDPRVXDAZ-UHFFFAOYSA-N 230.271 1.294 0 40 BDAB Cc1ccc([C@@H](CO)N2CCOCC2)cc1 31555275 INOQMQSETMLXJI-CYBMUJFWSA-N 221.300 1.361 0 40 BDAB CN(C)C(=O)CN(C)C(=O)C1CCCCC1 32748054 PQNNJHIZCOLBKZ-UHFFFAOYSA-N 226.320 1.113 0 40 BDAB CCCCC[C@@H](O)C[C@@H](O)CC(=O)O 31159540 WQZRAWSNEARGPQ-RKDXNWHRSA-N 204.266 1.153 0 40 BDAB biogenic,in-vitro Cc1nc(CNC(=O)c2cnccn2)sc1C 72242632 OMBPSGXSELHVCH-UHFFFAOYSA-N 248.311 1.480 0 40 BDAB CC(C)(C)[C@@]12CC[C@@H](CNC1)N2C(=O)O 40442994 TXYRJHDLEIIQLT-GZMMTYOYSA-N 212.293 1.517 0 40 BDAB CCOC(=O)[C@H]1CNc2ccccc2[C@H]1O 40442434 LFXQLXMPVMMMHL-GXSJLCMTSA-N 221.256 1.325 0 40 BDAB OCc1n[nH]c2c(Br)cccc12 89200547 PJKCIJUMQGHHBV-UHFFFAOYSA-N 227.061 1.818 0 40 BDAB C[C@@H]1CCCN(c2nc(N)nc(Cl)n2)C1 42783599 USSLPSVVFDJENT-ZCFIWIBFSA-N 227.699 1.344 0 40 BDAB O=C1N(c2cccc(F)c2)CC[C@@]12CCCNC2 44136477 SDAKOXHRBZROKO-CQSZACIVSA-N 248.301 1.932 0 40 BDAB CC1=C(C(=O)O)[C@@H](c2ccc(O)cc2)NC(=O)N1 44563652 SRTSGNYXMLJXHW-SNVBAGLBSA-N 248.238 1.105 0 40 BDAB COc1ccc(Cn2ccc(C(=O)O)n2)cc1 80050582 CKIZYQXIZQOTDQ-UHFFFAOYSA-N 232.239 1.638 0 40 BDAB CNCc1csc(-c2cnn(C)c2)n1 40999830 OIZLQWAKRPUZRW-UHFFFAOYSA-N 208.290 1.263 0 40 BDAB NCCCn1cc(CO)c(-c2ccc(F)cc2)n1 228969336 KVPSTNDQDNZBMD-UHFFFAOYSA-N 249.289 1.530 0 40 BDAB NCC1(c2ccc3c(c2)OC(F)(F)O3)CC1 83050549 NEWRZOUHQJXCQT-UHFFFAOYSA-N 227.210 1.998 0 40 BDAB C[C@@H]1C[C@H](N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)CN1C 89920297 SBOGPHNXAYIKSA-SJHCENCUSA-N 238.375 1.482 0 40 BDAB CN(C)c1ccc([C@H]2CNC[C@H]2C(=O)O)cc1 82341977 VXBIATRBBVEIDS-VXGBXAGGSA-N 234.299 1.140 0 40 BDAB CC(C)CCC(=O)N1CC[C@@H]2CCN(C)C[C@H]21 95466162 RIASLJFEEIQWNZ-QWHCGFSZSA-N 238.375 1.975 0 40 BDAB Cc1ccc(CO)c2c1OC(F)(F)O2 96171564 MIQABKUSTJTVRT-UHFFFAOYSA-N 202.156 1.809 0 40 BDAB CCN(CC)[C@H]1CCO[C@]2(CCNC2)C1 96206183 QRPRDHNWVFJXSD-NWDGAFQWSA-N 212.337 1.239 0 40 BDAB CCOC(=O)c1cc(N)n(CC2CC2)n1 95094684 CSNKYENGRJYGKH-UHFFFAOYSA-N 209.249 1.052 0 40 BDAB CCOC(=O)[C@H]1CS[C@H]([C@H]2CC=CCC2)N1 98072886 JSJMOWNYJADTCQ-HBNTYKKESA-N 241.356 1.937 0 40 BDAB C[C@@H](CCN[C@@H]1CCCSC1)[S@](C)=O 97370925 SFZPLFHIPZQDPK-IMSIIYSGSA-N 235.418 1.629 0 40 BDAB CSc1nnc(CO)n1C1CCCC1 96530469 JEMJDXVMZATWLW-UHFFFAOYSA-N 213.306 1.607 0 40 BDAB CC[C@@H]([C@H](N)c1ccc(F)cc1)S(C)(=O)=O 96524887 VXEIIGMVROFLPI-WDEREUQCSA-N 245.319 1.649 0 40 BDAB CCOC(=O)[C@@H](C)NC(=O)c1csc(C)n1 49342319 WRZRILVIQMIINJ-ZCFIWIBFSA-N 242.300 1.133 0 40 BDAB Cc1cncc(CO[C@@H]2CCOC3(CNC3)C2)c1 247878762 BMSUUZHFCWOAGH-CYBMUJFWSA-N 248.326 1.428 0 40 BDAB FC(F)(F)CCNC1=NCCCCN1 521396941 MAXHWBOJXBTWBP-UHFFFAOYSA-N 209.215 1.268 0 40 BDAB O=C(O)C12C3C4C1C1C2C3C41C(F)(F)F 606301443 CSEJTSYWSALBDK-UHFFFAOYSA-N 216.158 1.371 0 40 BDAB COc1cncc(N2CCC[C@@H](C)C2)n1 1155200407 GULRQMOHOPGDGT-SECBINFHSA-N 207.277 1.722 0 40 BDAB CN(C)C(=O)N[C@H]1CC[C@H](CCO)CC1 575440852 OHAWVGMOPTVENB-MGCOHNPYSA-N 214.309 1.199 0 40 BDAB Cn1c(=O)c2ccccc2n(CC2CCC2)c1=O 825629997 TYPYBPSTFIPROW-UHFFFAOYSA-N 244.294 1.500 0 40 BDAB CC(=O)c1c(F)cccc1N1CC[C@H](O)C1 61710614 CCNHNFMALSSEPY-VIFPVBQESA-N 223.247 1.599 0 40 BDAB Cc1coc(CN2CC[C@](C)(C(N)=O)C2)c1 894633818 CFAGMZUVNJWJOU-LBPRGKRZSA-N 222.288 1.285 0 40 BDAB CC(C)CC(=O)N1CC(Oc2ccncc2)C1 590006230 XCIDDIKHHGYFRL-UHFFFAOYSA-N 234.299 1.717 0 40 BDAB CN1CCC[C@@H](C(=O)Nc2ccccc2)C1 78578413 ANFLHQKSOITLTO-LLVKDONJSA-N 218.300 1.967 0 40 BDAB Cn1ccnc1CN1CCO[C@@H]2CCCC[C@@H]21 98009313 VXMYHKUBCFAISB-NWDGAFQWSA-N 235.331 1.564 0 40 BDAB COc1ccc(NC(C)=O)cc1/C=C/C(=O)O 5003973 QIBUXMXHBORPAK-ZZXKWVIFSA-N 235.239 1.751 0 40 BDAB Nc1nc(N)c(CCc2ccccc2)c(N)n1 5387040 HAUXUMNDBGEUDB-UHFFFAOYSA-N 229.287 1.008 0 40 BDAB CCC(=O)Nc1ccc(-n2nnnc2S)cc1 13999079 ZXMYGMORRXOUHL-UHFFFAOYSA-N 249.299 1.300 0 40 BDAB CC(=O)OC[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1COC(C)=O 16892420 VQMMDYWRKKLDAF-RNJOBUHISA-N 238.283 1.551 0 40 BDAB Brc1cccnc1OC1COC1 165603117 YOGNUTOZDBYHOO-UHFFFAOYSA-N 230.061 1.622 0 40 BDAB Cc1cccc(Br)c1C(N)=O 168081065 ZLXCSGCXYFWBET-UHFFFAOYSA-N 214.062 1.856 0 40 BDAB FC(F)(F)CN1CCN[C@@H]2CCCC[C@@H]21 200943188 HMXUITWZJXSEBR-BDAKNGLRSA-N 222.254 1.765 0 40 BDAB CCC1(/C(C)=C/C(C)C)C(=O)NC(=O)NC1=O 1714802 KWLOYSONHUJJQF-SOFGYWHQSA-N 238.287 1.351 0 40 BDAB CCOc1cc(/C=C/C(=O)O)ccc1O 2168918 ZWHTWBSYWXSZCD-GQCTYLIASA-N 208.213 1.889 0 40 BDAB in-vitro COC(=O)c1c(N)c2cc(OC)ccc2n1C 8417098 HECUVTSTGXKLPI-UHFFFAOYSA-N 234.255 1.556 0 40 BDAB COc1ccc2c(c1)CCC[C@@]2(O)CN 35278982 XCTAJOGFZVNQAY-GFCCVEGCSA-N 207.273 1.178 0 40 BDAB C[C@H](Oc1ccc(F)cc1)C(=O)N1CCC1 12907426 HNWXTURAKZEWDR-VIFPVBQESA-N 223.247 1.825 0 40 BDAB CCOC(=O)c1cc2ccc(O)cc2oc1=N 5316064 ZUEGFEHLXVDCJR-UHFFFAOYSA-N 233.223 1.795 0 40 BDAB COC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)C1CC1 2055719474 NVKQGMHTQYKRQJ-QJPTWQEYSA-N 239.315 1.049 0 40 BDAB COc1cc(N)ccc1NC(=O)[C@@H]1CCCO1 20157198 GTBXIAHEQCZVHU-JTQLQIEISA-N 236.271 1.395 0 40 BDAB COc1coc(C(=O)Nc2ccncc2)cc1=O 40267443 ILBOKGAAROEXDC-UHFFFAOYSA-N 246.222 1.296 0 40 BDAB Cc1ccc(C(=O)NC2CCNCC2)o1 20251789 ZXMUDKONXBNYRB-UHFFFAOYSA-N 208.261 1.070 0 40 BDAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O 53545 BDSMNQDETIUHRD-UHFFFAOYSA-N 247.250 1.456 0 40 BDAB NCc1ccc(OC2CCOCC2)c(F)c1 40991635 YTPSDLFLZSZDQW-UHFFFAOYSA-N 225.263 1.842 0 40 BDAB CN1C(=O)CCc2cc(C(=O)O)ccc21 11730022 BDQUEXZLCXOYOO-UHFFFAOYSA-N 205.213 1.294 0 40 BDAB in-vitro Nc1ccccc1NC(=O)N1CCCC1 32628403 RUEAKYFPSQWICN-UHFFFAOYSA-N 205.261 1.897 0 40 BDAB in-vitro CN1CCO[P@](=O)(Oc2ccccc2)N1 1590679 HBPZBIWFGCQLPT-HNNXBMFYSA-N 228.188 1.640 0 40 BDAB COc1ccc([C@@H]2O[C@H]2C(=O)O)cc1OC 1714059 GZEQDDZWEHLXLQ-VHSXEESVSA-N 224.212 1.228 0 40 BDAB Cc1nc2cc3c(cc2[nH]1)n(C)c(=O)n3C 332077 UZMAEWSDWNXUSB-UHFFFAOYSA-N 216.244 1.062 0 40 BDAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccncc1 6576931 YJRRAUYBGKRWRK-CDJYRKNRSA-N 240.262 1.393 0 40 BDAB OCCCNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2 102380842 DNPQQQFJJGOMLN-GUBZILKMSA-N 228.361 1.022 0 40 BDAB Cc1ncsc1C(=O)NCC1CCC1 46786917 IRTKFWUOTGGMCX-UHFFFAOYSA-N 210.302 1.981 0 40 BDAB CCSCC[C@H](C)NC(=O)NC1CC1 96431363 ANDNZWCXCZTXNC-QMMMGPOBSA-N 216.350 1.980 0 40 BDAB c1ccc(-n2ncc3c2ncn2cnnc32)cc1 540463 QSFYGYPZUVQYMC-UHFFFAOYSA-N 236.238 1.463 0 40 BDAB Cc1n[nH]c(SCc2cccnc2)n1 27815138 BUWJQSVJLIVRTQ-UHFFFAOYSA-N 206.274 1.800 0 40 BDAB CON(C)C(=O)c1cccc(F)c1F 54208785 JJGWLXYLNIOSOO-UHFFFAOYSA-N 201.172 1.598 0 40 BDAB CCOCCCNc1ncnc2c1cnn2C 9531965 WAXVAUZPHBEKHT-UHFFFAOYSA-N 235.291 1.202 0 40 BDAB O=C(O)C1=C[C@H](c2cccs2)n2ncnc2N1 12321280 KRINJFULNFBUCR-SSDOTTSWSA-N 248.267 1.323 0 40 BDAB CCNC(=S)Nc1ccc2c[nH]nc2c1 8686172 WXBQIYXFIBYULT-UHFFFAOYSA-N 220.301 1.869 0 40 BDAB Ic1cccnn1 34455462 NNXBSBHTRNCQQS-UHFFFAOYSA-N 205.986 1.081 0 40 BDAB CCOC(=O)c1nc(C)nc(Cl)c1C 43179126 PFJNNQORFKVGNM-UHFFFAOYSA-N 214.652 1.924 0 40 BDAB in-vitro CCOC(=O)N1[C@@H]2CC[C@@H]1[C@H](C)C(=O)C2 104227551 AJCNMJQJOPAWRI-DJLDLDEBSA-N 211.261 1.585 0 40 BDAB Cc1cccc(OCC(=O)Nc2cn[nH]c2)c1 35237557 ZBKXRENCEUWATR-UHFFFAOYSA-N 231.255 1.736 0 40 BDAB CCCNS(=O)(=O)c1ccc(F)c(C)c1 1891043 ZTRMSBFYUVGSLY-UHFFFAOYSA-N 231.292 1.822 0 40 BDAB CC(C)C[C@H](NC(=O)C1CC1)C(=O)N(C)C 44943832 AVZBZKKVIBJGEB-JTQLQIEISA-N 226.320 1.016 0 40 BDAB COC(=O)c1ccc(C(=O)N2CCCCC2)nc1 36457254 JUIXVLRAPJZPLK-UHFFFAOYSA-N 248.282 1.494 0 40 BDAB COc1ccc(OC2CCNCC2)nc1 59688800 CSZPBZUNXGHIIE-UHFFFAOYSA-N 208.261 1.221 0 40 BDAB Fc1cccc(-n2cnnc2[C@H]2CCCN2)c1 82546389 QWNJEZHCKRJUOV-LLVKDONJSA-N 232.262 1.831 0 40 BDAB O=C(O)c1cnc(-c2ccc(F)cc2)nc1 8731030 KVOLJYNCWUOVPC-UHFFFAOYSA-N 218.187 1.981 0 40 BDAB C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CO 39109589 FPUBEXOAVGKKCY-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB COC(=O)C[C@H](CN)c1ccccc1OC 4811720 HZLPWKSRUBDMFI-SECBINFHSA-N 223.272 1.301 0 40 BDAB Cc1ccc(O)c(C(=O)NCC(F)(F)F)c1 6969075 AACUETKFHZUMCP-UHFFFAOYSA-N 233.189 1.993 0 40 BDAB CC[C@@H]1Oc2ccc(C=O)cc2NC1=O 19755502 RCHOGAXSFAZLRK-VIFPVBQESA-N 205.213 1.609 0 40 BDAB COc1ccc(C(=O)N[C@H](CO)C(C)C)cc1 19781324 TZZCNIVWYSGXIU-GFCCVEGCSA-N 237.299 1.442 0 40 BDAB C[C@H]1CCCN(C(=O)c2cccn2C)[C@@H]1CN 70176535 YTWKEDSVXWKYIB-CMPLNLGQSA-N 235.331 1.225 0 40 BDAB NC(=O)c1ncc(C(F)(F)F)cc1F 71789044 RENAIDXERMUVMQ-UHFFFAOYSA-N 208.114 1.338 0 40 BDAB in-vitro NC(=O)[C@@H]1CCCC[C@H]1NCc1ccccc1 97113846 WSHSBIGTBPXKGQ-CHWSQXEVSA-N 232.327 1.820 0 40 BDAB COc1ccnc(N[C@@H]2CCCc3cn[nH]c32)n1 95967592 YROAEUXSRSPCGO-SECBINFHSA-N 245.286 1.698 0 40 BDAB Cn1c(CN2CCCNCC2)nc2ccccc21 61145450 OIZNWKNGQHFCMD-UHFFFAOYSA-N 244.342 1.369 0 40 BDAB CC(=O)N1CCN[C@H](c2ccccc2)C1(C)C 31962374 UHWZTDBZPTYYLU-CYBMUJFWSA-N 232.327 1.958 0 40 BDAB CC(C)N(Cc1ccsc1)C(=O)[C@H](C)N 79436433 GGNQKRLMYCIKQR-VIFPVBQESA-N 226.345 1.832 0 40 BDAB CC(=O)Cc1ccc(Cl)c(S(C)(=O)=O)c1 77011470 TYCFMNLEFLOTBO-UHFFFAOYSA-N 246.715 1.875 0 40 BDAB NNc1cc(Br)c(F)cc1C(=O)O 211528219 KMTOGTBVUOEWCY-UHFFFAOYSA-N 249.039 1.572 0 40 BDAB COc1cccc([C@H]2CN(C)C[C@@H]2N)c1 217662026 CVUZDGAQAXALIR-NEPJUHHUSA-N 206.289 1.052 0 40 BDAB Cc1noc([C@H]2CCCN(c3ncccn3)C2)n1 72357238 QIXGTVBLTZBYQP-JTQLQIEISA-N 245.286 1.552 0 40 BDAB COCCCNc1ncccc1C(=O)O 34938180 FXOZIGQMLPDPSR-UHFFFAOYSA-N 210.233 1.228 0 40 BDAB Cn1ccc(CN2CCCCCC2)cc1=O 42112545 VYJMZMHUVFCHCA-UHFFFAOYSA-N 220.316 1.761 0 40 BDAB C[C@H](C[S@@](C)=O)N(C)[C@H](C)C1CCC1 225640342 PHQUCYWFAKTPFT-GPCCPHFNSA-N 217.378 1.874 0 40 BDAB CO[C@H]1CCN(C(=O)c2cncc(F)c2)C1 238815719 BKPUIWHQALTADE-JTQLQIEISA-N 224.235 1.082 0 40 BDAB CN1CCC[C@@H](C(=O)NCc2ccccn2)C1 82308278 IZSRBHYFXFOCTB-LLVKDONJSA-N 233.315 1.040 0 40 BDAB OCC[C@H]1CCCCN1Cc1ccncc1 49801562 XPXLFAQZPLERJX-CYBMUJFWSA-N 220.316 1.819 0 40 BDAB COC(=O)C1C[C@@H]2CCC[C@H](C1)C2(OC)OC 85398532 PSDMDXYMOWJTEU-FGWVZKOKSA-N 242.315 1.975 0 40 BDAB COc1cc(OC)c2nccc(NCCN)c2c1 222681995 SJMWIGVSFMVEIL-UHFFFAOYSA-N 247.298 1.623 0 40 BDAB Cc1ccc(C2(O)CCN(C)CC2)s1 84006867 PFGBDWUARFLSEQ-UHFFFAOYSA-N 211.330 1.970 0 40 BDAB CN(N)c1nccc(C(F)(F)F)c1F 199543210 RZUCHKCXIVFEHQ-UHFFFAOYSA-N 209.146 1.549 0 40 BDAB CC(C)c1cc([C@@H]2CNC(=O)C2)ccc1N 199778414 VUNRFQSDDKZSTH-JTQLQIEISA-N 218.300 1.996 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)c1ccccc1C 96524841 FWCANCDIXGABLX-CMPLNLGQSA-N 241.356 1.818 0 40 BDAB Fc1ccccc1CN[C@@H]1CCCNC1 95147665 ARTHDYOBGVPKQU-LLVKDONJSA-N 208.280 1.667 0 40 BDAB C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O 95630081 NTWBOFHYOIFFCE-PWSUYJOCSA-N 235.283 1.636 0 40 BDAB Cn1cccc1C(=O)N1CCC[C@H]1CF 334189521 HPDYGUMOZZKRTI-VIFPVBQESA-N 210.252 1.599 0 40 BDAB Cn1c(Cl)nc2c(cnn2C(C)(C)C)c1=O 96511368 YCPTZSXEFAHSLG-UHFFFAOYSA-N 240.694 1.538 0 40 BDAB CCOC(=O)c1cn(C)c2ccc(F)cc2c1=O 146877330 DRXCHTFXKNKKCM-UHFFFAOYSA-N 249.241 1.854 0 40 BDAB CC(C)c1nnc(N(C)CC(C)(C)O)s1 95449397 VZDNMDCQQMRYJP-UHFFFAOYSA-N 229.349 1.869 0 40 BDAB CSCCOC(=O)c1ccn(C(C)C)n1 96443005 OFSIQCXGTJHEGE-UHFFFAOYSA-N 228.317 1.984 0 40 BDAB Cn1ncnc1SCc1ccncc1 97375663 PXCJRVXDBWQJFS-UHFFFAOYSA-N 206.274 1.502 0 40 BDAB COC1CCN(c2cc3c(nn2)CCC3)CC1 621742044 YKXVGCIUWOHWNO-UHFFFAOYSA-N 233.315 1.581 0 40 BDAB Cc1cnn(C)c1NCc1cnn(C)c1 256050725 GGBKMKWDENQYOR-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB Cc1nc2ccccn2c1CC(=O)NCC1CC1 257342966 ZQUGHSONQKJTJS-UHFFFAOYSA-N 243.310 1.711 0 40 BDAB CNC(=O)NC(C)(C)C(=O)NC1CCCCC1 48275171 DUWAHFIKQKSEMM-UHFFFAOYSA-N 241.335 1.143 0 40 BDAB Cc1noc([C@@H]2CCCN(c3cnccn3)C2)n1 72381607 KFKOWVDDMCZXQK-SNVBAGLBSA-N 245.286 1.552 0 40 BDAB Cc1[nH]ncc1C(=O)N1C[C@@H]2CCC[C@H]2C1 98019137 XECPJVGMEACZKD-UWVGGRQHSA-N 219.288 1.590 0 40 BDAB CCOc1cc(N2CC[C@H](C)[C@@H](O)C2)ncn1 195567180 JFNFXMREXXRLTK-UWVGGRQHSA-N 237.303 1.082 0 40 BDAB C[C@@]1(C2CC2)NC(=O)N(CC2CC2)C1=O 98020424 CWVHQVWKUBNJIX-NSHDSACASA-N 208.261 1.117 0 40 BDAB COC[C@](C)(CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2 101544142 BUCPRTRBEFCLKS-XUXIUFHCSA-N 239.359 1.576 0 40 BDAB N[C@]12C[C@@H]1CN(Cc1cccc(Cl)c1)C2 107746496 VSOGENVWTLGJDG-PWSUYJOCSA-N 222.719 1.873 0 40 BDAB O=C(c1ccc(F)cc1)N1CC(CF)C1 335223893 YGGXBTYPENNTON-UHFFFAOYSA-N 211.211 1.867 0 40 BDAB CC(=C/C(=O)O)/C=C/c1ccc[n+](C)c1 158105 KXUJBQMNBUREKG-VOFQGDAYSA-O 204.249 1.555 0 40 BDAB NC(=O)CNCC12CC3CC(CC(C3)C1)C2 5517423 AJZXROTWVVJKHW-UHFFFAOYSA-N 222.332 1.278 0 40 BDAB Cc1c(N)cccc1-c1nn2cnnc2s1 15423902 PMDVGGSFBMMQJY-UHFFFAOYSA-N 231.284 1.743 0 40 BDAB CSc1nc(C)c(NC(C)=O)c(O)n1 17419177 XDJPAWHOKKQRSB-UHFFFAOYSA-N 213.262 1.171 0 40 BDAB Cc1nc(=O)cc([C@@H](N)Cc2ccccc2)[nH]1 19285185 LCXBBGQXJMYBLG-NSHDSACASA-N 229.283 1.321 0 40 BDAB Cc1cc(C)cc(N[C@H](C)C(=O)NC(N)=O)c1 20308275 HRIYRCWEQBLUHE-SECBINFHSA-N 235.287 1.299 0 40 BDAB Oc1nnc(C2CC=CC2)n1C[C@H]1CCCO1 585650558 AWZNDHGHOBGQIM-SNVBAGLBSA-N 235.287 1.596 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc(F)cc1F 40160973 HQGNAGLFYBEGBE-ZETCQYMHSA-N 229.226 1.788 0 40 BDAB CCOCC(=O)Nc1ccc(F)c(N)c1 20157452 NJNXATMAGYMCHS-UHFFFAOYSA-N 212.224 1.383 0 40 BDAB CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100238146 CCGKCUKWRHWJSR-XKNYDFJKSA-N 205.257 1.202 0 40 BDAB Cc1cc(C)cc(C(=O)NCCC(=O)O)c1 20285304 KIXMIPJRIDHAJF-UHFFFAOYSA-N 221.256 1.508 0 40 BDAB Cc1ncsc1C(=O)N[C@@H](C)[C@H]1CCCO1 40533942 SMGSZXXPBATJLV-IONNQARKSA-N 240.328 1.749 0 40 BDAB CNS(=O)(=O)c1ccc(C)c(Cl)c1 32401672 MGHWKKGMNSONOH-UHFFFAOYSA-N 219.693 1.557 0 40 BDAB C[C@@H]1CCc2c(sc3ncn4nnnc4c23)C1 90055 ZLKDPOCKQPOGAY-ZCFIWIBFSA-N 245.311 1.859 0 40 BDAB COc1cccc(C(=S)N2CCOCC2)c1 193188 JHESXEBEKRDCCX-UHFFFAOYSA-N 237.324 1.703 0 40 BDAB CCC[C@H]1NCCO[C@]1(O)c1ccccc1 1622219 UXBDYFZMNRGSOT-CHWSQXEVSA-N 221.300 1.620 0 40 BDAB CCOC(=O)C(C(=O)OCC)C(=O)C(C)(C)C 1648369 OYQLPNVWHRIXBZ-UHFFFAOYSA-N 244.287 1.344 0 40 BDAB CC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 371338 JCMHNFKSHATAGJ-DTWKUNHWSA-N 211.261 1.178 0 40 BDAB CC(C)=CCN1N=C(c2ccccc2)[C@@H](O)O1 344472 XPVTXVIZMFCAHR-ZDUSSCGKSA-N 232.283 1.923 0 40 BDAB CCCNC(=O)C(=O)NCCC1CCCC1 6879519 YXFSMQUOEWXOOZ-UHFFFAOYSA-N 226.320 1.209 0 40 BDAB CCOC(=O)C(=O)NCc1ccc(C(C)C)cc1 4673128 LTPWUMURWXTSAF-UHFFFAOYSA-N 249.310 1.989 0 40 BDAB Cc1ccc2c(c1)[C@H](C[C@H](N)C(=O)O)CN2 6276171 BIBNLXCCQWJJRB-SCZZXKLOSA-N 220.272 1.306 0 40 BDAB CN(C)[C@H]1CC[C@H](N(CCO)C2CC2)CC1 100178226 RWMPQWMWNWVMTC-TXEJJXNPSA-N 226.364 1.316 0 40 BDAB CCc1ccc(CC(=O)N2CCOCC2)cc1 8737683 IVSDCXIJINJSID-UHFFFAOYSA-N 233.311 1.650 0 40 BDAB O=C(Nc1cnc(C2CC2)nc1)Nc1cn[nH]c1 103238345 BIOSWWAQQKGNCT-UHFFFAOYSA-N 244.258 1.721 0 40 BDAB Nc1nc[nH]c1C(=O)Nc1ccccc1 105607886 NHVGLHQCNARYMV-UHFFFAOYSA-N 202.217 1.244 0 40 BDAB O[C@]1(C(F)(F)F)CC(c2ccco2)=NO1 12374889 MQAUAFYCPUFGHK-SSDOTTSWSA-N 221.134 1.655 0 40 BDAB Cc1c([C@H](C)NC(=O)c2ccncc2)cnn1C 47491382 YGPFFMUIRBQETR-VIFPVBQESA-N 244.298 1.615 0 40 BDAB CC(C)(NCCOc1ccccc1)C(=O)O 42899007 FFYOJNIWSHGCDM-UHFFFAOYSA-N 223.272 1.518 0 40 BDAB in-vitro CC(C)N1[C@H]2CC[C@H]1CN(Cc1cnn(C)c1)C2 106801449 GZIUYQANUSGORT-KBPBESRZSA-N 248.374 1.477 0 40 BDAB c1ccc(CNC2CCN(C3CC3)CC2)nc1 35054367 HNRHJZGGVSIBPJ-UHFFFAOYSA-N 231.343 1.798 0 40 BDAB Cn1ccnc1S[C@@H](C(N)=O)c1ccccc1 44894328 XOABFASBUSENPT-SNVBAGLBSA-N 247.323 1.739 0 40 BDAB NC(=O)/C=C\c1ccccc1Br 116299975 UIAQWXBASNSIJG-WAYWQWQTSA-N 226.073 1.948 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(SC)cc1 48618293 CWANEVKPOMYLDE-UHFFFAOYSA-N 238.312 1.483 0 40 BDAB Cc1ccc(-c2noc(CCC(N)=O)n2)cc1F 48708290 FMCNMKKUJVAJFX-UHFFFAOYSA-N 249.245 1.602 0 40 BDAB NC1=NC(=O)c2cc(Cl)c(Cl)cc21 38673579 NOFJASWEFDKODU-UHFFFAOYSA-N 215.039 1.853 0 40 BDAB CC(C)N1CC[C@H](NC(=O)Nc2ccccn2)C1 49283697 GGHOBJNGMLKCCC-NSHDSACASA-N 248.330 1.686 0 40 BDAB C[C@H](OC(=O)c1cc2ccccc2s1)C(N)=O 5088201 ADNDGYFUTFJKJQ-ZETCQYMHSA-N 249.291 1.932 0 40 BDAB Cc1sc2ncn(CCN)c(=O)c2c1C 13723664 OFXPCECGVKNBJJ-UHFFFAOYSA-N 223.301 1.034 0 40 BDAB CNCCCNC(=O)c1cc2ccccc2[nH]1 13956839 MYZSITRTXZZMHX-UHFFFAOYSA-N 231.299 1.507 0 40 BDAB C1=CC[C@H](CNCCCN2CCOCC2)CC1 4559161 QDBFOYVRKFPXBU-AWEZNQCLSA-N 238.375 1.655 0 40 BDAB O=c1cc(-c2ccccc2)[nH]c2ccnn12 6829698 PFLMKFMAYGGFGP-UHFFFAOYSA-N 211.224 1.690 0 40 BDAB CC[C@H](NC(=O)c1cc(C)cc(F)c1)C(=O)O 97018479 JYGXVWHJAXQKBI-JTQLQIEISA-N 239.246 1.727 0 40 BDAB CCOCCC(=O)NC1CCC(CO)CC1 97371153 ZAWGZEBYPDMAEG-UHFFFAOYSA-N 229.320 1.080 0 40 BDAB CC(C)(NCCCO)c1nccs1 72662424 UFVRRLWGZWIDIX-UHFFFAOYSA-N 200.307 1.350 0 40 BDAB COC(=O)C1(NC(=O)c2cc(Cl)c[nH]2)CC1 95980208 YWBMNZJABGNNSR-UHFFFAOYSA-N 242.662 1.104 0 40 BDAB O=C1CC[C@H]2[C@@H](O)c3ccsc3CN12 62702371 XDFGKFSIVKZXKJ-XVKPBYJWSA-N 209.270 1.286 0 40 BDAB NCCCCCNC(=O)c1ccccc1 2583722 GCFYRWMWMMXAQR-UHFFFAOYSA-N 206.289 1.545 0 40 BDAB biogenic,in-vitro COc1ccc2c(c1)NC(=O)C21CCOCC1 521396037 JIZPNHNBNUXVDM-UHFFFAOYSA-N 233.267 1.696 0 40 BDAB O=C(O)CCNC(=O)/C=C/c1cccc(F)c1 37411777 VPWJUZWUHNBPQH-SNAWJCMRSA-N 237.230 1.430 0 40 BDAB Cc1cc([C@@H]2CCCN2C=O)cnc1N(C)C 72218607 WTHHWSCVNBTQRR-LBPRGKRZSA-N 233.315 1.749 0 40 BDAB COC[C@@](C)(O)CNC(=O)c1cc(C)oc1C 70643792 RYSUUUNHPGVHPX-LBPRGKRZSA-N 241.287 1.024 0 40 BDAB Cc1cccc(OCC(=O)N[C@@H]2CCCNC2)c1 72328571 JUMIALQMUNDFBD-GFCCVEGCSA-N 248.326 1.242 0 40 BDAB Cc1ccc(Nc2cc(NN)ncn2)cc1 70451489 BWCCDVATXVOPEM-UHFFFAOYSA-N 215.260 1.814 0 40 BDAB CCCCn1cc([C@H](C)OCCN)cn1 72219930 YGWAZLKYRRUDQO-JTQLQIEISA-N 211.309 1.720 0 40 BDAB CCN1CCN(CCC[C@H]2CCCNC2)CC1 43601164 QHAFTBYARMJUPG-CQSZACIVSA-N 239.407 1.404 0 40 BDAB CC(C)c1nnc(NC(=O)[C@@H]2CCCN2)s1 73350800 DDIPZUQQBRWLPD-ZETCQYMHSA-N 240.332 1.352 0 40 BDAB CCOC(=O)C[C@H]1CCCO[C@H]1OCC 85397162 HULPERZOWKQZMO-MWLCHTKSSA-N 216.277 1.729 0 40 BDAB COC(=O)[C@H](C)Sc1cc(C)nc(C)n1 40060572 FWTUYBJELZEXJM-ZETCQYMHSA-N 226.301 1.747 0 40 BDAB COC(=O)c1cc(Br)c(C=O)o1 85342969 MMIAAKDOELNXIZ-UHFFFAOYSA-N 233.017 1.641 0 40 BDAB CO[C@H](Cc1ccc(C)cc1C)C(=O)O 220302378 ROFPMUUSCOFEGJ-LLVKDONJSA-N 208.257 1.946 0 40 BDAB CCN(CC(=O)O)C1CCC(N(C)C)CC1 83318551 CLXOCZUNMRRRHZ-UHFFFAOYSA-N 228.336 1.266 0 40 BDAB CN1C[C@H](c2ccccc2F)[C@@H](CO)C1 225608967 XTRXJCILCOVILR-KOLCDFICSA-N 209.264 1.463 0 40 BDAB c1ccc([BH-](c2ccccc2)[n+]2ccccc2)cc1 195813202 BKFQJCKEEBGVBD-UHFFFAOYSA-N 245.134 1.360 0 40 BDAB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H](C)C(=O)O 195542088 IZGSDCFQMCYZJP-DLOVCJGASA-N 247.294 1.688 0 40 BDAB O=C(N[C@@H]1CCOC1)c1ccnc2ccncc12 225553218 HOZDLNDKQOAGSA-SECBINFHSA-N 243.266 1.149 0 40 BDAB Cc1nc2ccc([C@@H]3NC(=O)CN3C)cc2s1 335877827 BNFSHBAFUQWYNH-GFCCVEGCSA-N 247.323 1.665 0 40 BDAB Clc1cnc(N[C@H]2CCCOC2)nc1 93538051 GWHJDPSQDHZLCU-QMMMGPOBSA-N 213.668 1.721 0 40 BDAB CC[C@H]1C(=O)NCCN1c1nc2ccccc2o1 95407835 ONQWJGQJHAFMTA-JTQLQIEISA-N 245.282 1.543 0 40 BDAB Cc1ccc(-c2cc3n(n2)[C@H](O)CNC3=O)cc1 98211092 VCYKIDOPGKDZSF-GFCCVEGCSA-N 243.266 1.093 0 40 BDAB C[C@@H]([C@H](N)c1cccc(F)c1)S(C)(=O)=O 96524787 JBWUTPYLRAAHBX-XVKPBYJWSA-N 231.292 1.259 0 40 BDAB Cc1nc(CO)nn1-c1cccc(F)c1 96511536 PEYGMSCKPHYGNF-UHFFFAOYSA-N 207.208 1.207 0 40 BDAB CC1CC(NC(=O)N2CC[C@@]3(CCOC3)C2)C1 98019098 DEMILSJDLWOMHC-GCZXYKMCSA-N 238.331 1.607 0 40 BDAB CCCCN(C)Cc1nn(C)cc1C(=O)OC 575441381 JYDLJMQTQZAKKV-UHFFFAOYSA-N 239.319 1.439 0 40 BDAB Cc1c(Cl)cn2nc(N)nc2c1Cl 888084582 BKMMGSQNCNQEQW-UHFFFAOYSA-N 217.059 1.927 0 40 BDAB CC(C)(C)c1nnc2n1C[C@H](C(=O)O)CC2 84421816 DVHRRLJRCCTAIO-SSDOTTSWSA-N 223.276 1.223 0 40 BDAB CO[C@@H]1CN(C(=O)c2cccnc2)CC[C@@H]1C 187844310 PUFFPFOBHSEPFJ-CMPLNLGQSA-N 234.299 1.579 0 40 BDAB c1ccc(CCNC2CCNCC2)cc1 38040570 XLNOCLAOGHGUJC-UHFFFAOYSA-N 204.317 1.571 0 40 BDAB COC(=O)C(C)(C)n1cc(Br)cn1 116584079 DFGPYKOGYUDPRB-UHFFFAOYSA-N 247.092 1.554 0 40 BDAB CN(CC1CCC1)c1ccn2nccc2n1 1888843323 JIJNZTBSLWBXGF-UHFFFAOYSA-N 216.288 1.966 0 40 BDAB C[C@H](O)CNC(=O)c1cccc(Cl)c1 12919887 ANJMJFXBEFUUJP-ZETCQYMHSA-N 213.664 1.451 0 40 BDAB CCN(CC)c1ccc(N)c2nonc12 16957968 SGQNRIKQCRHWCY-UHFFFAOYSA-N 206.249 1.651 0 40 BDAB O=C(c1ccc2c(c1)OCCO2)C(F)F 163948065 ISNSHZRZGWWQQH-UHFFFAOYSA-N 214.167 1.906 0 40 BDAB NC(=S)c1ccnc(OCC2CC2)c1 19870839 WSGSPSNQKWDXEZ-UHFFFAOYSA-N 208.286 1.505 0 40 BDAB in-vitro Nc1ccc(NC[C@H]2CCCO2)c(F)c1 20135647 NMSOVTHGROKLRH-SECBINFHSA-N 210.252 1.999 0 40 BDAB in-vitro Cc1cccc(C)c1OCC(=O)NCCCO 35102441 QLNRQCNGDRZPAF-UHFFFAOYSA-N 237.299 1.181 0 40 BDAB CCCCCCNC(=O)N1CCOCC1 5502123 XIFXDLRLKUNITJ-UHFFFAOYSA-N 214.309 1.609 0 40 BDAB C[C@@H](C(=O)O)N1CCO[C@@H](c2ccsc2)C1 237511237 STMDXYAYYIHUCH-WCBMZHEXSA-N 241.312 1.595 0 40 BDAB Cc1cccc(C(=O)NCC(=O)N(C)C)c1C 24377455 HGXZNHKUTUSBMZ-UHFFFAOYSA-N 234.299 1.121 0 40 BDAB CCN1CCN(Cc2cc(C)no2)CC1 53398308 WSIFGWVHBUISON-UHFFFAOYSA-N 209.293 1.121 0 40 BDAB c1cc(CN2CC[C@@]3(CCOC3)C2)ccn1 89884951 QNFLCNBKWZBXMF-CYBMUJFWSA-N 218.300 1.694 0 40 BDAB COC(=O)[C@@H](C)Oc1cccc2c(O)nccc12 584906161 CHHBCLDGWCSZMG-MRVPVSSYSA-N 247.250 1.881 0 40 BDAB O=C(NCc1cccc(O)c1)c1ccoc1 38032208 DGVVXNAJLURRQU-UHFFFAOYSA-N 217.224 1.915 0 40 BDAB CC(=O)Oc1c(O)ccc2c(C)cc(=O)oc12 89420 JIBPBANEKCMIJV-UHFFFAOYSA-N 234.207 1.732 0 40 BDAB biogenic CC[C@@H]1CN(C(=O)[C@H](C)SC)CCO1 40525055 IYINEDMBQUYYJQ-DTWKUNHWSA-N 217.334 1.375 0 40 BDAB O=c1[nH]c(C[n+]2ccccc2)nc2ccccc12 103507 LCIFIOYKDMNGPG-UHFFFAOYSA-O 238.270 1.259 0 40 BDAB Clc1ncnc2nc3n(c12)CCCC3 12360716 NPDFWNPGJQCUEA-UHFFFAOYSA-N 208.652 1.816 0 40 BDAB CCOC(=O)[C@@H](N)Cc1ccccc1Cl 61892890 GYVDIWKDFAXBGV-JTQLQIEISA-N 227.691 1.773 0 40 BDAB CCOC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 8477087 HYUWGSZNIJZDOD-NWDGAFQWSA-N 226.272 1.671 0 40 BDAB CC(C)Cc1noc(CN2CCCC2)n1 42665619 UNDTWONZANGJHQ-UHFFFAOYSA-N 209.293 1.864 0 40 BDAB CC(=O)N[C@@H](CC(=O)O)c1ccc(C)cc1 12504818 CZHBKBNENRJYDU-NSHDSACASA-N 221.256 1.647 0 40 BDAB in-vitro Cc1csc(NC(=O)CCn2cncn2)n1 24028031 WGWFSFMGPDJURC-UHFFFAOYSA-N 237.288 1.072 0 40 BDAB Nc1ccccc1CC(=O)OCC(F)(F)F 20155660 GXKFISHYAJBOPQ-UHFFFAOYSA-N 233.189 1.917 0 40 BDAB CCN1CCN(C[C@H](O)C(C)(C)C)CC1 44114428 HJPFCJRBMXOYJT-NSHDSACASA-N 214.353 1.031 0 40 BDAB COC(=O)CNC(=O)/C=C/c1cccs1 12655846 STFQBXAFKCLQQN-SNAWJCMRSA-N 225.269 1.051 0 40 BDAB COC(=O)c1ccc(CC(N)=S)cc1 57903056 MKXRXAPWAZJANA-UHFFFAOYSA-N 209.270 1.302 0 40 BDAB O=C1CCCc2cc3c(cc2N1)OCCO3 57939572 DHTGVNYPNFVESW-UHFFFAOYSA-N 219.240 1.733 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C1)C2O 100771789 FIPZGKLMWFRNLL-YUMQZZPRSA-N 213.277 1.234 0 40 BDAB CCC(=O)NC[C@@H](c1ccco1)N(C)C 36078742 RHDOVHSDVMEZQZ-VIFPVBQESA-N 210.277 1.409 0 40 BDAB OC[C@H]1CCCN(c2ccc3nccnc3n2)C1 84425364 JENGCDXUMUNHMD-JTQLQIEISA-N 244.298 1.234 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1cccc(Cl)c1 62713066 OODBVUKYDALPOP-WPRPVWTQSA-N 211.648 1.609 0 40 BDAB CCO[C@@H](Cc1cccc(OC)c1)C(=O)O 114637742 MUAAFWXJBHEIKP-NSHDSACASA-N 224.256 1.727 0 40 BDAB CCOC(=O)[C@H](O)Cc1ccc(OC)cc1 22015969 DRMAXCVIVGDCGQ-LLVKDONJSA-N 224.256 1.162 0 40 BDAB C[C@@H]1CCCN[C@@H]1CNC(=O)OC(C)(C)C 70907135 AYNCOHNAZBUURJ-NXEZZACHSA-N 228.336 1.899 0 40 BDAB in-vitro N[C@H](CN1CCCC1=O)c1ccccc1 19254768 VUIBEGUIHTWDKC-LLVKDONJSA-N 204.273 1.309 0 40 BDAB in-vitro Cc1ccc([C@H](C)[C@@H](O)C(=O)NC(C)C)cc1 95406686 HMAWEVFGBHZJCL-WCQYABFASA-N 235.327 1.984 0 40 BDAB O=S(=O)(c1ccc(S)nc1)N1CCCC1 3888790 ZBCZPAKIYXSDLH-UHFFFAOYSA-N 244.341 1.155 0 40 BDAB C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)O 49543583 KLCXLVJQJFDFPJ-QMMMGPOBSA-N 246.266 1.381 0 40 BDAB biogenic CNC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C 14186411 YRMQJACGTNDFFA-UHFFFAOYSA-N 238.287 1.556 0 40 BDAB C[C@H]1Oc2c(N)cc(Cl)cc2NC1=O 62525756 CCKOPZTUSWMHBY-SCSAIBSYSA-N 212.636 1.642 0 40 BDAB NC(=S)N1N=CC[C@@H]1c1ccccc1 68588449 HDDCFDZWKIPWDA-SECBINFHSA-N 205.286 1.663 0 40 BDAB COc1c(N)cncc1Br 35569870 PXNPKRYTAZQZHF-UHFFFAOYSA-N 203.039 1.435 0 40 BDAB O=C(c1cccnc1)N1C[C@H]2CCC[C@@H]2C1 82346791 CQIGKSHDHOSVEB-VXGBXAGGSA-N 216.284 1.954 0 40 BDAB CCS(=O)(=O)[C@H](CO)C1CCCCC1 217769276 FKPQXKJUUSKJFG-SNVBAGLBSA-N 220.334 1.362 0 40 BDAB CC1(C)CCCN(C(=O)CCC(=O)O)C1 69793219 QLAJOCILNZNEQT-UHFFFAOYSA-N 213.277 1.500 0 40 BDAB Nc1c(N)n(-c2ccccc2)c(=S)[nH]c1=O 72323996 CFDIJKBAOQBJJT-UHFFFAOYSA-N 234.284 1.059 0 40 BDAB CCOC[C@H](N)c1ccc2c(c1)OCCCO2 23070828 SENWTDDGDJSUQP-NSHDSACASA-N 237.299 1.884 0 40 BDAB C[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C 33841061 SAPXWJIRFYUGTP-XPPMVYLVSA-N 215.249 1.540 0 40 BDAB NC[C@@H](CO)[C@@H](c1ccccc1)N1CCCCC1 72210329 KGTXLTAWHMNUME-LSDHHAIUSA-N 248.370 1.781 0 40 BDAB Nc1ccc(C(=O)CN2CCCC2)cc1N 36197453 OYEXLRRUIOBBRP-UHFFFAOYSA-N 219.288 1.130 0 40 BDAB CC(=O)N1CCC[C@@H]1c1ccc[nH]c1=O 72212299 PBYZFMLNMQTPIZ-SNVBAGLBSA-N 206.245 1.058 0 40 BDAB O=S(=O)(O)c1cccc2c1ccc1n[nH]nc12 31494230 RTMRNNXPVGAAJD-UHFFFAOYSA-N 249.251 1.358 0 40 BDAB O=c1oc(-c2ccccc2)nc2nccnc12 71255910 HCGHFPKUUKZAPX-UHFFFAOYSA-N 225.207 1.645 0 40 BDAB CCc1nc2ccccc2n1CC(=O)NC 39102002 FQBWBTDWGWDJQI-UHFFFAOYSA-N 217.272 1.345 0 40 BDAB N=C(NO)c1cccc(Br)c1F 75848044 MVDPZIOKWVSFDV-UHFFFAOYSA-N 233.040 1.892 0 40 BDAB CCn1ncc2c1CC[C@@H](C(=O)OC)C2 122758876 FRSNROAFOFLRQG-MRVPVSSYSA-N 208.261 1.181 0 40 BDAB Cc1cc(NC(=O)c2nnsc2C)no1 72239936 CNEWBZBZVJVUJK-UHFFFAOYSA-N 224.245 1.395 0 40 BDAB CN1CCC[C@H](c2cnc(CCC(=O)O)cn2)C1 72344319 SDHFWRFLNWAFPI-JTQLQIEISA-N 249.314 1.303 0 40 BDAB Cc1n[nH]c(Sc2ccccc2N)n1 41632445 ZCFGYGBWCJBPHJ-UHFFFAOYSA-N 206.274 1.847 0 40 BDAB O=C(O)c1[nH]nnc1-c1cccc(Cl)c1 75152035 KLLGDGNXUGMVQK-UHFFFAOYSA-N 223.619 1.823 0 40 BDAB CCN(C(=O)c1nn(C)cc1N)c1ccccc1 87863007 ZRPJPTNXCANGGL-UHFFFAOYSA-N 244.298 1.669 0 40 BDAB C[C@@H](O)CCNC(=O)c1cccnc1Cl 42783904 XYJJMZFWGBIEBJ-SSDOTTSWSA-N 228.679 1.236 0 40 BDAB CN(C)C(=O)CCc1ccc(C(=O)O)cc1 41138272 DYOHNPJQFOFSFK-UHFFFAOYSA-N 221.256 1.406 0 40 BDAB CC(C)=CC(=O)NC[C@](C)(O)c1ccc(C)o1 80901954 TWLWVKOPPZPGBP-ZDUSSCGKSA-N 237.299 1.878 0 40 BDAB CCOCCCNCc1cc(C)nn1C 84243719 ONLKPIKNBRGEBT-UHFFFAOYSA-N 211.309 1.245 0 40 BDAB Cc1nn(C)cc1C(=O)O[C@H](C)C(F)(F)F 96443053 CQKFUDUJZPQRJU-ZCFIWIBFSA-N 236.193 1.836 0 40 BDAB CCN1CCN(Cc2ccccc2C=O)CC1 95738617 NIAYSZVAKBIHBJ-UHFFFAOYSA-N 232.327 1.637 0 40 BDAB COc1ccc(NC[C@H]2C[C@@H]2CO)cc1 96509350 YLWJAEIPDTYFCG-NXEZZACHSA-N 207.273 1.736 0 40 BDAB Cc1cccc(C(=O)[C@@H](C)S(C)(=O)=O)c1 96517997 QEOZGRVMCDPKKF-SECBINFHSA-N 226.297 1.611 0 40 BDAB CCS(=O)(=O)Cc1c(N)ccc2[nH]ccc12 96532852 XBNQGMWUPMADBP-UHFFFAOYSA-N 238.312 1.685 0 40 BDAB c1cnc2nc(N3CCNCC3)ccc2c1 90584196 UCZSVZZLZDIYMN-UHFFFAOYSA-N 214.272 1.039 0 40 BDAB N[C@](CO)(c1ccccc1)C(F)(F)F 95883856 PUVRUBCEOZTRDR-MRVPVSSYSA-N 205.179 1.395 0 40 BDAB O=C(O)C1(Cc2ccc(O)cc2)CCOCC1 94681844 BJHYOXWSNMFGAP-UHFFFAOYSA-N 236.267 1.816 0 40 BDAB CCCn1nc(C)cc1CNCCCN(C)C 256052249 MOBIJJJKZJBMMI-UHFFFAOYSA-N 238.379 1.643 0 40 BDAB CCOC(=O)c1cc(N)c2c(c1)OCO2 62350457 JVDNNXIBLOPMEW-UHFFFAOYSA-N 209.201 1.174 0 40 BDAB in-vitro CCOC(=O)c1c(Br)nn(C)c1C 260973228 UEGGYFLOLLLBCV-UHFFFAOYSA-N 247.092 1.668 0 40 BDAB Cc1csc([C@H](C)NC(=O)C[C@H](C)N)n1 70732683 YLIBRASSKSUBIX-XPUUQOCRSA-N 227.333 1.366 0 40 BDAB CCCCC(=O)N1CCC[C@@H](C(=O)OCC)C1 2857460 MLAYMFGAULCWRV-LLVKDONJSA-N 241.331 1.978 0 40 BDAB CCc1cc(N2CCC(OC)CC2)ncn1 575608166 ZZCZBUSFMCQIQR-UHFFFAOYSA-N 221.304 1.654 0 40 BDAB CCOC(=O)[C@H](NC(C)=O)[C@@H](C)CC 71617975 FQTDATMBOBJGPQ-IONNQARKSA-N 201.266 1.100 0 40 BDAB Cc1csc(COC(=O)[C@H]2CCCO2)n1 76093136 RANAZFSRBCCQST-MRVPVSSYSA-N 227.285 1.674 0 40 BDAB COC(=O)C1(NCc2ncccc2C)CCC1 97109628 WPJCVHUIBUPXBB-UHFFFAOYSA-N 234.299 1.575 0 40 BDAB COCCNC(=S)Nc1cccnc1OC 223885349 YBPXNVHJKFATAX-UHFFFAOYSA-N 241.316 1.023 0 40 BDAB CN(C)C(=O)C(C)(C)NC[C@@H]1CC=CCC1 95433991 MPCJJSIILVUAIR-LLVKDONJSA-N 224.348 1.799 0 40 BDAB Cc1cccc(Nc2nccc(N(C)C)n2)n1 952965001 SKSYDDMMEFECLD-UHFFFAOYSA-N 229.287 1.990 0 40 BDAB CNCC1(NC(=O)OC(C)(C)C)CC1 34480885 WMJPISFSIKAZTP-UHFFFAOYSA-N 200.282 1.263 0 40 BDAB O=C(Sc1ncccn1)N1CCOCC1 16546044 LESSKMXGPXYXLA-UHFFFAOYSA-N 225.273 1.021 0 40 BDAB CC(=O)c1c(O)cc(C)n(Cc2ccco2)c1=O 16769451 KJTNZWFNLCAWFY-UHFFFAOYSA-N 247.250 1.706 0 40 BDAB Cc1ncc(C(=O)NCCC(C)C)c(C)n1 19937106 LGLBPAQHUDPXIK-UHFFFAOYSA-N 221.304 1.869 0 40 BDAB COC(=O)CC(=O)c1cc(F)c(F)cc1F 166114165 KYDQBHJLQFHWPL-UHFFFAOYSA-N 232.157 1.850 0 40 BDAB CC[C@H]1[C@H](C(=O)O)CC(=O)N1Cc1ccccc1 205022982 MKAOOQZTAKUQOB-NEPJUHHUSA-N 247.294 1.898 0 40 BDAB CC(=O)c1ccc2c(c1)[C@@H](O)[C@H](C(C)(C)O)O2 13305750 XFIALOBGPJCAMB-VXGBXAGGSA-N 236.267 1.455 0 40 BDAB biogenic,in-vitro CCCC[C@H](N)C(=O)N1CCOC2(CCC2)C1 195554948 DGNYFNLUSZNKDT-NSHDSACASA-N 240.347 1.285 0 40 BDAB CCOC(=O)CNc1ccc2c(c1)OCO2 188046 RBJSJGMEPLUKQP-UHFFFAOYSA-N 223.228 1.390 0 40 BDAB CC(C)(C)NC(=O)[C@H]1CCN(c2ccccn2)C1 2086882028 ZAAPPRPHIDOAHI-NSHDSACASA-N 247.342 1.823 0 40 BDAB c1cc2c(cc1CNCC1CC1)OCCO2 20086216 NDKZRBFOOBPTHO-UHFFFAOYSA-N 219.284 1.957 0 40 BDAB CC(C)C(=O)N(CC(=O)O)c1ccccc1 20230794 URPMHDFQMQFHJN-UHFFFAOYSA-N 221.256 1.760 0 40 BDAB CCOc1ncccc1CNC(=O)[C@@H]1C[C@H]1C 31323583 GDKIXXCMHJOVGE-MWLCHTKSSA-N 234.299 1.753 0 40 BDAB O=C(NCC1CC1)c1nc(-c2cccs2)no1 20733789 FHAXVGUGXXWTGO-UHFFFAOYSA-N 249.295 1.938 0 40 BDAB O=C(Nc1ccccc1Cl)[C@@H]1COCCO1 32644068 IMHRAGHKFYWEMB-JTQLQIEISA-N 241.674 1.694 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)n2ccnc2)c1 51501 URGDYWJDEKWINL-UHFFFAOYSA-N 236.296 1.737 0 40 BDAB Cn1ncnc1SCc1cn2cccnc2n1 97837 MJCSCGJNWJDNSP-UHFFFAOYSA-N 246.299 1.150 0 40 BDAB C[C@H](CN)CN(C)C(=O)OC(C)(C)C 42455155 WYXUVCSRTALUSF-MRVPVSSYSA-N 202.298 1.448 0 40 BDAB CCS(=O)(=O)Nc1cccc(OC)c1 994005 QZQZEYSTBYIKIX-UHFFFAOYSA-N 215.274 1.457 0 40 BDAB CC[C@@]1(C)C(=O)N=C2c3ccccc3C(=O)N21 1508213 BOINSNOEPCWAMQ-ZDUSSCGKSA-N 228.251 1.598 0 40 BDAB biogenic CC(=O)SCc1n[nH]c(=S)n1C(C)=O 4744430 PPUUDWLQPIIYOT-UHFFFAOYSA-N 231.302 1.380 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)C(C)(C)C 24993193 PDGMVSOYSVGJBA-SNVBAGLBSA-N 235.331 1.960 0 40 BDAB CCN1C(=O)N/C(=C/c2sccc2C)C1=O 6951098 UCNHMBNRGKVIQO-SOFGYWHQSA-N 236.296 1.969 0 40 BDAB C[C@@H](NC(=O)/C=C/C(=O)O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102229607 WQGNQWAISCVIII-URULIGHESA-N 237.299 1.568 0 40 BDAB CCNC(=O)Nc1cccc(-c2nnco2)c1 44085489 FXOGPIVBJPOYTG-UHFFFAOYSA-N 232.243 1.878 0 40 BDAB O=C1NC2=NO[C@@H](c3ccccc3)[C@@H]2S1 104832024 UUOBCOICQZCAPJ-YUMQZZPRSA-N 220.253 1.896 0 40 BDAB NCCN1CCC(c2cccs2)CC1 57496361 HDDIXTKCKCWUGM-UHFFFAOYSA-N 210.346 1.886 0 40 BDAB CC(=O)c1cnn(CN2CCOC[C@@H]2C)c1C 58438260 IVWMAMFLVGLJRO-VIFPVBQESA-N 237.303 1.072 0 40 BDAB O=C(NC1CCOCC1)c1ccc(Cl)nc1 36319621 YFGYCHGJLRAPSF-UHFFFAOYSA-N 240.690 1.644 0 40 BDAB O=C(COC(=O)C1CCC1)c1ccc[nH]1 28632740 HUTRKOLPNGXNIV-UHFFFAOYSA-N 207.229 1.541 0 40 BDAB Cc1cccc([C@@H](O)CS(C)(=O)=O)c1 52788674 NXQHSCZMTCSFNZ-JTQLQIEISA-N 214.286 1.073 0 40 BDAB C[C@H](NC(=O)C1CCC1)c1cnn(C)c1 27919555 BHQHZDUVNUCVKR-QMMMGPOBSA-N 207.277 1.397 0 40 BDAB COC(=O)[C@@]12[C@H]3C[C@H]4[C@H]5[C@@H]3[C@@H]1[C@@H]5C(F)(F)[C@@H]42 100039468 HZUCKQVPGJAKGK-QEQSPGGGSA-N 226.222 1.553 0 40 BDAB COc1ccc2[nH]c(=O)c(COC(C)=O)cc2c1 3985006 DHWBXGXXGXKMNV-UHFFFAOYSA-N 247.250 1.600 0 40 BDAB biogenic Cc1onc(C(=O)NC2CCCC2)c1C 13641064 HJCYGKSXQDUUPJ-UHFFFAOYSA-N 208.261 1.964 0 40 BDAB Cc1ccc(C)c2c1NC(=O)C21OCCO1 4322743 LLAGAIBNDBZAQD-UHFFFAOYSA-N 219.240 1.455 0 40 BDAB CC(C)(C)OC(=O)Nc1ccncc1CO 21984060 FNGDRRWCPLWUDZ-UHFFFAOYSA-N 224.260 1.921 0 40 BDAB O=C(NCc1ccc(F)cc1)c1cc[n+]([O-])cc1 16494719 JBJHYIGZQDRIER-UHFFFAOYSA-N 246.241 1.389 0 40 BDAB c1ccc(-n2nnc(-c3ccccn3)n2)cc1 91302015 GSYKHAUXSQCVMH-UHFFFAOYSA-N 223.239 1.724 0 40 BDAB Cc1nc(COc2ccc(C(=O)O)cc2)no1 9791054 UBHJYGQUXFIJJC-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB C[C@H](CCCO)NS(=O)(=O)c1ccccc1 87361228 GTSVPVMIAWDYKJ-SNVBAGLBSA-N 243.328 1.126 0 40 BDAB CCCc1cc(N(C)CC2CC2)n2ncnc2n1 84758974 STQZYGDGCBOWAJ-UHFFFAOYSA-N 245.330 1.923 0 40 BDAB CCc1cccc(NC(=O)CC(=O)NC)c1 97163513 HQRCVLPQESTPEN-UHFFFAOYSA-N 220.272 1.324 0 40 BDAB Cc1cc(C(=O)O)c(Br)cn1 95642411 YLVYBBYAJDRTGE-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB CS[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 98192263 VTYCELLHZDKKLC-BQBZGAKWSA-N 249.332 1.716 0 40 BDAB CCOC(=O)c1c(C)nn2ccc(Cl)nc12 98179818 ZMMGBUYMRRCINI-UHFFFAOYSA-N 239.662 1.868 0 40 BDAB COc1cc(C)cc2c(=O)c(C(=O)O)c[nH]c12 64874652 LWECKDKVAITZBE-UHFFFAOYSA-N 233.223 1.543 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)OCc1ccccc1 306197463 PLFVELMTYZYSET-WDEREUQCSA-N 221.256 1.436 0 40 BDAB COCc1c(Br)cnn1CCF 408717020 UWIXYMZQRFXJKW-UHFFFAOYSA-N 237.072 1.762 0 40 BDAB O=C(O)C1(c2ccc3c(c2)CCO3)CC1 66349236 UNYWNRTZUCJKPY-UHFFFAOYSA-N 204.225 1.738 0 40 BDAB Cn1nc(N)cc1CO[C@@H]1CC[C@@H]2C=CC=C[C@H]21 408717098 VTTKXFWWHXFUEK-CYZMBNFOSA-N 245.326 2.040 0 40 BDAB CNCc1cc(-c2ccc3c(c2)OCO3)on1 35655531 HLGSSRFKGJHGDR-UHFFFAOYSA-N 232.239 1.790 0 40 BDAB CCc1ccc(-n2cnc(CO)c2)cc1 217748636 BCWZGOKRVMUEHH-UHFFFAOYSA-N 202.257 1.927 0 40 BDAB O=C(O)C[C@H]1CNN=C1c1ccc(Cl)cc1 34342687 ZLDOHQXPBYOTJC-QMMMGPOBSA-N 238.674 1.738 0 40 BDAB C[C@H](O)c1ccn(Cc2ccccn2)n1 128938912 HFHMNNGZGWAKMD-VIFPVBQESA-N 203.245 1.380 0 40 BDAB CCCC[C@@H](COC)NC(=O)NOC 77339006 QKBCSBBURATMNM-QMMMGPOBSA-N 204.270 1.052 0 40 BDAB O=C(NCc1ccccn1)c1n[nH]cc1Cl 36623613 HJZHIYRIAPGESH-UHFFFAOYSA-N 236.662 1.388 0 40 BDAB CCOC(=O)[C@](N)(CC)c1ccccc1 37459899 JLEZVTIYNCKTNH-LBPRGKRZSA-N 207.273 1.814 0 40 BDAB in-vitro C[C@@H](N)[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 216346217 CABIRYRCSXLJTD-IWSPIJDZSA-N 232.299 1.681 0 40 BDAB Cc1cc(CCO)cnc1N1CCCC1 72222449 INYQGZVRPXWOIN-UHFFFAOYSA-N 206.289 1.525 0 40 BDAB OCCNC[C@H]1CCCN1Cc1ccccc1 79393470 ZFHGOCAUXHDIIY-CQSZACIVSA-N 234.343 1.233 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCCN(c2cnccn2)C1 72381605 OVGOUXJEBINITF-LLVKDONJSA-N 243.314 1.892 0 40 BDAB CCO[C@H](C)c1ccc(C(=O)CN)cc1 72219862 PBCYQEIEVFMQPZ-SECBINFHSA-N 207.273 1.926 0 40 BDAB COc1cccc(CN2CCN(N=O)CC2)c1 31739205 IAHFWPKUDQQPLE-UHFFFAOYSA-N 235.287 1.494 0 40 BDAB CN(C)C[C@H]1COCCN1Cc1ccccc1 219450208 SJZMCHFZXNGWOO-AWEZNQCLSA-N 234.343 1.449 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C 34162759 RTBTZFJPMXXHHP-BDAKNGLRSA-N 243.303 1.805 0 40 BDAB O=C(O)c1cc(C(=O)O)c(F)c(F)c1F 75852200 OGRHARIOWRXNOT-UHFFFAOYSA-N 220.102 1.500 0 40 BDAB CC(=O)N1CCC[C@H](c2nccnc2Cl)C1 72343894 ZBYSDWUBONRWRL-VIFPVBQESA-N 239.706 1.856 0 40 BDAB CC(C)n1ncc2c1N[C@H](C)C[C@@H]2CO 225813031 AKZGFIVPTKTVDQ-RKDXNWHRSA-N 209.293 1.744 0 40 BDAB Cc1nnsc1-c1nc(-c2ccccn2)no1 193304669 CSPUACVDEKEGNQ-UHFFFAOYSA-N 245.267 1.959 0 40 BDAB CC(=O)N(C)C[C@@H](O)COCc1ccccc1 81966102 LJVFJTHRRGDPNU-CYBMUJFWSA-N 237.299 1.042 0 40 BDAB Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1N 45953471 QEOHNZFJIDPTGX-MRVPVSSYSA-N 234.255 1.015 0 40 BDAB CC(C)[C@@H]1OC(NC(=O)c2ccccc2)=NC1=O 227173917 CQYXANKMYXIBAX-JTQLQIEISA-N 246.266 1.354 0 40 BDAB C[C@H](c1ccco1)n1cccc(C(=O)O)c1=O 225792451 FTKITPLVKQGYKM-MRVPVSSYSA-N 233.223 1.749 0 40 BDAB C[C@@H](O)c1ccn(CCN2CCCCC2)n1 194433998 OSFWUQAPVDJDDR-LLVKDONJSA-N 223.320 1.422 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1ccccc1F 96524834 XHELDRBUPLVQIX-LDYMZIIASA-N 245.319 1.649 0 40 BDAB Cn1nc(CCCO)cc1C(F)(F)F 95093596 LFTUNITVEICFQD-UHFFFAOYSA-N 208.183 1.364 0 40 BDAB O[C@H]1CSc2nc(-c3ccccc3)nn21 95469517 LIZOQRPERAVSJQ-QMMMGPOBSA-N 219.269 1.542 0 40 BDAB CCc1nn(C)cc1NCc1ccncc1 91070626 HFWGDRSMMOKUNY-UHFFFAOYSA-N 216.288 1.990 0 40 BDAB COc1ccc(OCc2nc([C@@H](C)N)n[nH]2)cc1 95534655 AXJISTCVMRHFEB-MRVPVSSYSA-N 248.286 1.412 0 40 BDAB Cn1c2c(cc(Br)c1=O)CCC2 96510606 RKBBDFGSKDNHOA-UHFFFAOYSA-N 228.089 1.637 0 40 BDAB O=C(CC1CC(F)(F)C1)N1CCOCC1 335231697 PCHRLDCTAHKEDW-UHFFFAOYSA-N 219.231 1.281 0 40 BDAB COC(=O)C(=O)c1ccc(OC(F)(F)F)cc1 95739497 ZTQWPNBITXPJCK-UHFFFAOYSA-N 248.156 1.941 0 40 BDAB O=C(O)c1nc2ccc(Br)cn2n1 95761046 KRMYPFQROFUWFQ-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB CO[C@H](C)CCOC(=O)c1c(C)nn(C)c1C 96442915 GNSFDGHVZROBQA-MRVPVSSYSA-N 240.303 1.619 0 40 BDAB C[C@@H]1CNc2nn(C(C)(C)C)c(O)c2C1 242687902 UZVJNXKDHAKYCK-ZETCQYMHSA-N 209.293 1.948 0 40 BDAB C[C@@H]1N[C@@H](C(F)(F)F)CC[C@H]1C(=O)O 242750549 ZSEDKQDGIQFIOP-KVQBGUIXSA-N 211.183 1.390 0 40 BDAB CN(C)CCCN1CCN[C@H]2CCCC[C@H]21 252516987 YPIRJMMOVGXRPY-QWHCGFSZSA-N 225.380 1.155 0 40 BDAB CCn1ccc(CNCc2ccn(C(C)C)n2)n1 256051425 JCVPZULQHFUWAJ-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB COC(=O)[C@@H]1C[C@H]1CNC(=O)OC(C)(C)C 44547446 FZPYLOIHHOCCPY-JGVFFNPUSA-N 229.276 1.320 0 40 BDAB N[C@@H]1CCCC[C@H]1NC(=O)c1ccsc1 38048958 PMQTUIYSUXVIJP-NXEZZACHSA-N 224.329 1.748 0 40 BDAB C[C@@H]1C[C@@H]1c1ccc(CN(CC(N)=O)C2CC2)o1 42145777 CCZGWLFBWUANAT-SKDRFNHKSA-N 248.326 1.853 0 40 BDAB Cc1nc(CNC(C)(C)C(=O)N(C)C)oc1C 79311404 PYBDQYULLCJOIQ-UHFFFAOYSA-N 239.319 1.248 0 40 BDAB O[C@H]1C[C@]23C=C[C@@]2(C1)C1(CC3)OCCO1 5189811 XEOIIRGSYGWGPB-AXFHLTTASA-N 208.257 1.221 0 40 BDAB CSCC[C@H](N)C(=O)N1CCCCC1 11754912 WLSRFKYJRZEQFE-VIFPVBQESA-N 216.350 1.079 0 40 BDAB Cc1ccc2c(c1)C(=O)N[C@H](CN(C)C)CO2 19218728 WCXYPVFDTJLISU-SNVBAGLBSA-N 234.299 1.047 0 40 BDAB O=C1CCCc2nc([C@H]3CCCNC3)ncc21 19292357 BRPVNHKZOWXYLF-VIFPVBQESA-N 231.299 1.463 0 40 BDAB CN(C)c1cccc([C@H]2CCCNC2)n1 19686787 JEQWEJVSTRSPOX-JTQLQIEISA-N 205.305 1.615 0 40 BDAB Cc1ccc(C(=O)O)cc1S(=O)(=O)C(C)C 34961613 MSEBEYIGEPFKRN-UHFFFAOYSA-N 242.296 1.875 0 40 BDAB COCCNC(=O)c1cccc(OC)c1 3093797 RQIUICUSWWJVMZ-UHFFFAOYSA-N 209.245 1.071 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@H]2O1 1565549642 XOXBGIYJVRIORR-WCABBAIRSA-N 235.287 1.049 0 40 BDAB Cn1ccnc1CNc1cccc(C(=O)O)c1 51921418 BYNBPVZOZDTZKR-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB CC[C@H](C)NC(=O)CCNC(=O)c1ccccc1 10463329 KVNYXNMAPVDSDL-NSHDSACASA-N 248.326 1.721 0 40 BDAB O=C(O)[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 100194327 OIAGHEMWVXRIGQ-YNEHKIRRSA-N 231.295 1.982 0 40 BDAB Cc1ccc(N2N=C[C@H](C(=O)O)C2=O)c(C)c1 100489098 ONBBGDGACSZOOB-VIFPVBQESA-N 232.239 1.337 0 40 BDAB COCCOc1cc(OC)ccc1C=O 40432881 FBGIRUSIQZVUGN-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB CN(C)C(=O)c1c(Cl)nc2ccccn12 40538609 VPGVGVFJJFUKBI-UHFFFAOYSA-N 223.663 1.690 0 40 BDAB C[C@@H](Cn1cccn1)NC[C@@H]1CCCCO1 42269918 JJHMKWFIFVTDRT-RYUDHWBXSA-N 223.320 1.430 0 40 BDAB COc1ccc([C@@H]2NNC(=S)S2)cc1 114492 AZJYHILTGXVMQQ-MRVPVSSYSA-N 226.326 1.820 0 40 BDAB C[C@H](OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(N)=O 104675169 DFXKEDVLMBGDNH-AATLWQCWSA-N 225.288 1.230 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1ccc2c(c1)OCCO2 23481756 XPECYVKVEMWHCY-GXSJLCMTSA-N 247.294 1.730 0 40 BDAB Nc1nc(=O)[nH]c2sc3ccccc3c12 1577981 SGDKMNANSFQHEU-UHFFFAOYSA-N 217.253 1.720 0 40 BDAB CNC(=O)[C@H]1CCc2nnc(-c3ccccc3)n21 1624530 ZYLKEMXXIHSPJZ-SNVBAGLBSA-N 242.282 1.178 0 40 BDAB COc1c(CO)cc(Cl)cc1CO 1679776 QZNGVUKULMAKJL-UHFFFAOYSA-N 202.637 1.333 0 40 BDAB CC(=O)NC1C[C@@H]2CCCN3CCC[C@H](C1)C23 1697877 DHIVDSFQGJRQIR-VTXSZYRJSA-N 236.359 1.776 0 40 BDAB CCOC(=O)C(C(=O)OCC)[C@@H]1CCC(=O)C1 1710045 MOBDKKYJTMZJQF-MRVPVSSYSA-N 242.271 1.098 0 40 BDAB CC(=O)N[C@@H](C)Cc1ccc(C(=O)O)cc1 2047998 UFNZEQYWUUSELY-QMMMGPOBSA-N 221.256 1.452 0 40 BDAB OCn1nc(-c2ccccc2)oc1=S 4591798 UZZZYTIAHNBXBQ-UHFFFAOYSA-N 208.242 1.822 0 40 BDAB CC(=O)O[C@H]1CC[C@@H]2[C@H](OC(C)=O)CC[C@@H]12 4825862 HYVIARUUVHVLHF-IWDIQUIJSA-N 226.272 1.670 0 40 BDAB CC[C@@]1(C)NC(=O)N(c2ccccc2)N1 4997878 IQUNBTYEUBONCZ-NSHDSACASA-N 205.261 1.847 0 40 BDAB c1ccc(-n2cnc3c2ncn2cnnc32)cc1 6258049 IWODZYCGIYSQKY-UHFFFAOYSA-N 236.238 1.463 0 40 BDAB CSc1cc2nnnn2nc1-c1ccccc1 1417441 AXVWEMHDTITCKM-UHFFFAOYSA-N 243.295 1.908 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)c(C)n1 62119285 OILMPNGGUIZWPE-JTQLQIEISA-N 248.282 1.245 0 40 BDAB CC(=O)N[C@H](C(=O)N(C)c1ccccc1)C(C)C 27174418 RXHYPKQLXBJAHA-ZDUSSCGKSA-N 248.326 1.810 0 40 BDAB O=C1O[C@@H]2C=CC=CC2=C[C@@H]1C(=O)C(F)(F)F 100502992 HOESXULNIOQUOK-HTQZYQBOSA-N 244.168 1.712 0 40 BDAB CC(C)C(=O)N1CCN(c2ccccn2)CC1 28226155 OESRXBRFOOVTLS-UHFFFAOYSA-N 233.315 1.386 0 40 BDAB CC(C)CN(C(=O)[C@@H]1COCCO1)C1CC1 97263207 RMABEAFQWJDFOC-NSHDSACASA-N 227.304 1.049 0 40 BDAB Cn1cnnc1SCC(=O)c1ccc[nH]1 28632039 FQSJDQSEXIBPLW-UHFFFAOYSA-N 222.273 1.118 0 40 BDAB NCCc1cnc(-c2cccnc2)s1 57493235 RBVVQTOTKUKBEC-UHFFFAOYSA-N 205.286 1.706 0 40 BDAB O=C1CSC(=O)N1CN1CCCCCC1 55107174 GPAWVZUZVMREJO-UHFFFAOYSA-N 228.317 1.515 0 40 BDAB CO[C@@H]1CCCC[C@@H]1NCC(=O)NC(C)C 37262833 VBYFMUOQFLICQV-WDEREUQCSA-N 228.336 1.058 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)NCc1ccoc1 47089329 CVFJQRHXZAACMD-UHFFFAOYSA-N 248.286 1.355 0 40 BDAB CC[C@H](NCC1OCCO1)c1nc(C)cs1 97373885 OGBXGTVWGTWSCY-VIFPVBQESA-N 242.344 1.865 0 40 BDAB COc1cncc([C@H](O)C(F)(F)F)c1 118866854 YLLJQFIJGFDGLW-ZETCQYMHSA-N 207.151 1.686 0 40 BDAB Cc1cc(C)nc(N2CC[C@@]3(CCOC3)C2)n1 96462099 NJBBSIXPEJTZIH-CYBMUJFWSA-N 233.315 1.710 0 40 BDAB OC[C@@H]1CCCN(c2ncnc3sccc23)C1 5978841 POCWFKUKJOBVPW-SECBINFHSA-N 249.339 1.900 0 40 BDAB N[C@@H](Cc1ccc(-c2ccccn2)nc1)C(=O)O 16052406 VWTQURBMIRJISI-JTQLQIEISA-N 243.266 1.098 0 40 BDAB in-vitro CC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 68575865 HYFNBIVNYJGFJD-ZDUSSCGKSA-N 219.284 1.476 0 40 BDAB in-vitro CCN(CC)C(=O)c1cnn(C)c1-n1cccc1 69568783 RASOBQUTCBHPTB-UHFFFAOYSA-N 246.314 1.693 0 40 BDAB CC(C)[C@@H](C)C(=O)N1CCC[C@H](CN)C1 70534255 IRUXBDVBSZWLAP-GHMZBOCLSA-N 212.337 1.476 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CC[C@H](C(=O)O)C1 97009364 ACDCIGNJWLEXTH-WDEREUQCSA-N 247.294 1.978 0 40 BDAB CSC[C@@H](CCO)Nc1cncc(Cl)n1 72293881 KUACLOXCUSBVJF-SSDOTTSWSA-N 247.751 1.656 0 40 BDAB NC(=O)[C@H]1CCCC[C@@H]1NCc1ccccc1 97113845 WSHSBIGTBPXKGQ-STQMWFEESA-N 232.327 1.820 0 40 BDAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C)O2 64554756 JODVAHDQZKCMFW-VIFPVBQESA-N 241.312 1.542 0 40 BDAB CNC(=O)CN1CCC[C@H]1c1cccc(OC)c1 9902377 BFSVAEILMZQYGT-ZDUSSCGKSA-N 248.326 1.578 0 40 BDAB CCCOCC(=O)N1CCN(C)C[C@H]1C(C)C 89960247 JZABZBOYPBPQQZ-LBPRGKRZSA-N 242.363 1.212 0 40 BDAB CC(C)CC(=O)N1CCC[C@@H](n2cncn2)C1 75583660 MELIQRHJLVLGJG-LLVKDONJSA-N 236.319 1.488 0 40 BDAB CC[C@@H](C)NC(=O)c1nc(O)c2ccccc2n1 28210236 OPVBVYATHMYOTK-MRVPVSSYSA-N 245.282 1.864 0 40 BDAB NC[C@@H](c1cccnc1)N1CCCCCC1 22171655 UAAPPVMYDVRVQA-ZDUSSCGKSA-N 219.332 1.957 0 40 BDAB CN1C[C@H](N)[C@H](c2ccccc2Cl)C1 216412477 HHFMGYILVGZFJM-ONGXEEELSA-N 210.708 1.696 0 40 BDAB Cc1cc(C(=O)NCc2cccnc2)c(C)n1C 74701845 CGXYKJKHABFRBU-UHFFFAOYSA-N 243.310 1.967 0 40 BDAB CCN(Cc1cccc(C)c1)C(=O)CN 37808633 MEWBVEDILBTOOL-UHFFFAOYSA-N 206.289 1.302 0 40 BDAB CC(C)c1cnc2n[nH]c(C(=O)O)c2c1 214874710 AKVHIGDGWDQCPG-UHFFFAOYSA-N 205.217 1.780 0 40 BDAB CN[C@](C)(C(=O)O)c1ccc(Cl)cc1 37180617 GSGQIJOFMNNTAY-JTQLQIEISA-N 213.664 1.859 0 40 BDAB O=C(O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCCC1 71792699 VDQJAWYQRNBTCR-ZRUFSTJUSA-N 235.283 1.132 0 40 BDAB C[C@H]1C[C@H](C)CN(C[C@H](O)CNC2CC2)C1 36950434 SRGZXIQVTVCGOL-GMXVVIOVSA-N 226.364 1.077 0 40 BDAB O=C(c1ccc2c(c1)OCO2)n1ccnc1 73711181 SDXXPGLZCDOYSZ-UHFFFAOYSA-N 216.196 1.300 0 40 BDAB CCS(=O)(=O)[C@H](C(=O)O)C1CCCCC1 217769396 LBFBISCUTRDLHL-VIFPVBQESA-N 234.317 1.455 0 40 BDAB COC(=O)[C@]1(N)C[C@@H]1c1ccc(F)cc1 217737487 HAQPZYKBEKIHME-KOLCDFICSA-N 209.220 1.184 0 40 BDAB O=C(NCC1(O)CCC1)[C@@H]1CC1(Cl)Cl 73878246 GSQZWDBYAAZFDS-LURJTMIESA-N 238.114 1.211 0 40 BDAB Cn1ccnc1CN1CC[C@@H](c2cc[nH]n2)C1 72381910 PWGIKOBQRYSJFW-SNVBAGLBSA-N 231.303 1.133 0 40 BDAB O=C(CNC1CC1)Nc1ccc2c(c1)OCO2 37386678 DIIFYTIKQIUQSP-UHFFFAOYSA-N 234.255 1.106 0 40 BDAB Cc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1 38222988 PPGQAQGGYZQMPH-JTQLQIEISA-N 228.255 1.518 0 40 BDAB CCN(CC)c1ccc(N)cc1-n1cnnc1 70461812 VBHGULGVCVVQEV-UHFFFAOYSA-N 231.303 1.696 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1 45952796 HALHRNIGWQAPAV-SNVBAGLBSA-N 239.315 1.731 0 40 BDAB OC[C@H]1C[C@]12CCOc1ccc(F)cc12 218683049 RJIJQAGYWMKAEA-PRHODGIISA-N 208.232 1.858 0 40 BDAB Cc1nccn1-c1cncc(C2CCNCC2)n1 72355922 MUNMMWDORYZCPR-UHFFFAOYSA-N 243.314 1.438 0 40 BDAB CNC[C@@H](O)c1ccc(Br)cn1 83329104 SCOADPCJDMVGQB-MRVPVSSYSA-N 231.093 1.097 0 40 BDAB CC(=O)Nc1ccc(OC[C@@H]2CCNC2)cc1 42773015 MVDOCXMYBDMFPC-LLVKDONJSA-N 234.299 1.633 0 40 BDAB Cn1cc(Cc2ccccc2F)nc1N 199550751 CTWQPUIXCAQXDX-UHFFFAOYSA-N 205.236 1.732 0 40 BDAB Nc1ccc(OC(F)F)c([C@H](N)CC(=O)O)c1 85397006 AWXOWYBMWRGBJO-SSDOTTSWSA-N 246.213 1.345 0 40 BDAB CNC(=O)CSCc1nc(C)c(C)o1 225642700 AXAIFUIMTBLEBL-UHFFFAOYSA-N 214.290 1.271 0 40 BDAB c1ccc(N2CC[C@@H]3NCC[C@@H]3C2)nc1 220005834 ZBBNJHTYHKFEDM-MNOVXSKESA-N 203.289 1.270 0 40 BDAB Cc1cnc(N(C)N)c(Br)c1 199542687 LAPJLQYXHJAFMP-UHFFFAOYSA-N 216.082 1.462 0 40 BDAB Nc1cnc2c(C3CCOCC3)cnn2c1 98213887 PVQPMWZMUVEBSU-UHFFFAOYSA-N 218.260 1.206 0 40 BDAB CCSCC[C@@H](C)NC(=O)[C@@H]1CCCO1 96433050 WEOCRBGTQFHYLM-ZJUUUORDSA-N 231.361 1.813 0 40 BDAB CCCOc1ccccc1[C@H](N)CC(=O)O 90449117 SUMVISQUFCWXRX-SNVBAGLBSA-N 223.272 1.950 0 40 BDAB Cc1ccc2c(c1)[C@H](NC(=O)[C@@H](C)O)[C@@H](C)C2 97236517 UPCFZFQMNOYJDF-OPQQBVKSSA-N 233.311 1.725 0 40 BDAB Cc1nc2c(c(N3CCCNCC3)n1)CCCC2 96516915 DBPDNQSGILWWLH-UHFFFAOYSA-N 246.358 1.464 0 40 BDAB CC1(C)CC[C@H](CO)N(CC2CCOCC2)C1 621379121 NCFUWBQHOCXNCF-CYBMUJFWSA-N 241.375 1.896 0 40 BDAB CN(C)C(=O)C[C@@H]1OCCc2ccccc21 95397568 QIRUQRUXMXKKJH-LBPRGKRZSA-N 219.284 1.779 0 40 BDAB NC(=O)N1CCC2(CC1)CNc1ccc(F)cc12 96268916 UHEIOOVQZFXGJD-UHFFFAOYSA-N 249.289 1.664 0 40 BDAB N[C@H](CC(=O)O)Cc1c(F)cccc1F 238612281 ZGLLZHJTNQERFT-LURJTMIESA-N 215.199 1.309 0 40 BDAB CN1CCC[C@@H]1c1cnc(-c2cc[nH]n2)cn1 257339684 ZCTMWUYKCAQGHP-GFCCVEGCSA-N 229.287 1.633 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@]1(F)C(=O)O 606301513 HHODVUWEHKLBLG-LHLIQPBNSA-N 233.239 1.466 0 40 BDAB C[C@@H](C1CN(C(=O)OC(C)(C)C)C1)[C@@H](C)O 702853732 MOOOQGGRBMPWJI-RKDXNWHRSA-N 229.320 1.870 0 40 BDAB COCC(=O)N(C)Cc1ccc(C)cc1 46867939 KWIUCZIOGWLMEB-UHFFFAOYSA-N 207.273 1.600 0 40 BDAB Cc1nnc(N2C[C@H](C)O[C@H](C)C2)s1 77210237 VUOWUHPIQQEEPM-KNVOCYPGSA-N 213.306 1.460 0 40 BDAB CN(C)n1c(=S)[nH]c2ccccc2c1=O 60106835 SSPLJFAPSPCQSV-UHFFFAOYSA-N 221.285 1.257 0 40 BDAB C[C@@H](NC(=O)CC1CCCC1)C(=O)N(C)C 60516979 VGRQIEADMKCKNR-SECBINFHSA-N 226.320 1.160 0 40 BDAB C1CCC(CCc2nnc3n2CCNCC3)CC1 1908509094 LKJPKRMGGGUSEA-UHFFFAOYSA-N 248.374 1.937 0 40 BDAB CCC[C@@H](CCO)CNC1CSC1 308364322 NLFMFXFESPBYAU-VIFPVBQESA-N 203.351 1.490 0 40 BDAB Cc1nc(N)nc(N)c1-c1ccccc1 13284968 RBOOBZAJMOATAV-UHFFFAOYSA-N 200.245 1.616 0 40 BDAB NC[C@@H](O)c1cccc(Cl)c1Cl 13858477 VLSXVFMMYPAJSR-SSDOTTSWSA-N 206.072 1.986 0 40 BDAB Cc1cccc(NC(=O)NC2CCNCC2)c1 19256714 MXZBZKANNDKUQF-UHFFFAOYSA-N 233.315 1.869 0 40 BDAB CCOC(=O)[C@]12CC=CCN[C@H]1CCC2 19530243 HZRXQOZZQMSECJ-JQWIXIFHSA-N 209.289 1.638 0 40 BDAB COC(=O)C(=O)c1ccc(OC)cc1Cl 165421444 IPUHXGKNFCOVPP-UHFFFAOYSA-N 228.631 1.704 0 40 BDAB CCCNC(=O)c1ccc(OC)c(N)c1 20155886 VYGGTWYYLONCDP-UHFFFAOYSA-N 208.261 1.417 0 40 BDAB C/C=C/C(=O)N1CCC[C@H](Oc2ncccn2)C1 575613717 SLAMZJIPYZMFKW-DGXRNCNBSA-N 247.298 1.423 0 40 BDAB Oc1ccc2cccc(N3CCNCC3)c2c1 28759893 JHFGCEGHEXXYGB-UHFFFAOYSA-N 228.295 1.955 0 40 BDAB in-vitro CN(Cc1ccco1)c1cc(Cl)nc(N)n1 24056459 JNMHUNLMMRLGNX-UHFFFAOYSA-N 238.678 1.942 0 40 BDAB C[C@@H]1Cc2scc[n+]2-c2ccccc2N1C=O 112678 KSLKVNOVBQWOTM-SNVBAGLBSA-N 245.327 1.932 0 40 BDAB CCNC(=O)Nc1ccc(C(=O)O)cc1 135316 ZNDANSYLTARWDU-UHFFFAOYSA-N 208.217 1.526 0 40 BDAB O=C(NCCCn1cncn1)c1ccsc1 41862672 KQSXADAAZQHJRY-UHFFFAOYSA-N 236.300 1.160 0 40 BDAB Cc1cnc(NC(=O)c2ccn(C)c(=O)c2)s1 30565740 PJLQRIKAYFNFGH-UHFFFAOYSA-N 249.295 1.403 0 40 BDAB C[C@@H]1CN(C[C@@H](O)C(F)(F)F)C[C@@H](C)O1 20246611 WVPXEOVLFHYBAJ-BWZBUEFSSA-N 227.226 1.019 0 40 BDAB O=Cc1ccc(OCc2ncon2)cc1 20253969 PPMZOIYDTOEXKS-UHFFFAOYSA-N 204.185 1.461 0 40 BDAB in-vitro O=C(NCc1ccc(F)cc1)n1ccnc1 32627336 OUDDIEXLQYSGJI-UHFFFAOYSA-N 219.219 1.780 0 40 BDAB CC[C@@H](CO)NCc1cc(OC)ccc1OC 545319 YZYGEXLUWNYNCY-NSHDSACASA-N 239.315 1.564 0 40 BDAB COc1ccc(CCNC[C@H](C)O)cc1 37488799 XRGRLOPSKDLWEE-JTQLQIEISA-N 209.289 1.208 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)n1 71280734 SYPYJNAYWUJYMG-VHSXEESVSA-N 248.282 1.685 0 40 BDAB CCN(CC)C(=O)[C@@H](C(=O)OC)c1ccccc1 1593072 DAHKMYPADSZTIH-LBPRGKRZSA-N 249.310 1.812 0 40 BDAB CSc1ncnc2c1ncn2[C@@H]1CCCO1 2045432 CRTSXMRWYCIOHJ-ZETCQYMHSA-N 236.300 1.857 0 40 BDAB N[C@@H](CSCc1ccccc1Cl)C(=O)O 4668338 ZKPXDUAUIBAONY-VIFPVBQESA-N 245.731 1.985 0 40 BDAB CN(C)C1=CC(=S)N[C@H]2CCCC[C@H]12 6371905 ZPACZLNBULURFU-IUCAKERBSA-N 210.346 1.921 0 40 BDAB Cc1ccc(C(=O)NCCc2c[nH]cn2)cc1 6427510 MFZKDTGNPGVFIH-UHFFFAOYSA-N 229.283 1.691 0 40 BDAB Cc1c(N)cccc1NC(=O)CN1CCCC1 8703595 APSBOOLONUQYLH-UHFFFAOYSA-N 233.315 1.612 0 40 BDAB NCCOc1ccc(-c2ccccc2)nn1 61957823 KTVHLBLXUXKCAA-UHFFFAOYSA-N 215.256 1.481 0 40 BDAB C[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCCO1 61919350 GKDLVCOLNBPYSC-LLVKDONJSA-N 249.310 1.996 0 40 BDAB Cc1cc(CNS(=O)(=O)N(C)C)ccc1F 27967067 FEAXIBOJYIDRAL-UHFFFAOYSA-N 246.307 1.030 0 40 BDAB COc1cc(OC)c([C@H]2C[C@@H]2CN)c(OC)c1 54587019 XUNXISWRMRSWND-SCZZXKLOSA-N 237.299 1.775 0 40 BDAB OC1(Cc2cc(F)ccc2F)CCNCC1 55189704 SRRULVKEIOJFJG-UHFFFAOYSA-N 227.254 1.622 0 40 BDAB Cc1ccc(NC(=O)[C@@H](C)n2cncn2)nc1 29756791 FSISYNBRWVKFMR-SECBINFHSA-N 231.259 1.181 0 40 BDAB O=C(NCC[C@H]1CCCCN1)C1CCCC1 19513781 BTCZEOJYGRSGJO-GFCCVEGCSA-N 224.348 1.825 0 40 BDAB Cc1cccc(C(=O)NCC(=O)NC2CC2)c1C 13023038 PRFWVTQSLARSSA-UHFFFAOYSA-N 246.310 1.312 0 40 BDAB CCCC[C@@H](Nc1ncc(C)cn1)C(=O)O 63048204 CHXJGQKOQWIWOC-SECBINFHSA-N 223.276 1.840 0 40 BDAB O=C(NCCNc1cnccn1)c1ccsc1 65430454 IMGBOUVMMCJIIF-UHFFFAOYSA-N 248.311 1.380 0 40 BDAB COC(=O)[C@]1(C)C[C@H](CO)[C@@H](c2ccccc2)N1 19737184 KKSBHAPHMQGUMS-BZPMIXESSA-N 249.310 1.261 0 40 BDAB c1ccc(OC[C@]23CCCO[C@H]2CCNC3)nc1 306124159 BHZQARMEHHZSCO-GXTWGEPZSA-N 248.326 1.619 0 40 BDAB CNn1c([C@H](C)OC)nc2ccccc2c1=O 5515710 FZLYOIDSJIUGMP-QMMMGPOBSA-N 233.271 1.277 0 40 BDAB CON(C)C(=O)[C@H]1CCN1C(=O)OC(C)(C)C 71789080 AYNAJTJLWNLXBC-MRVPVSSYSA-N 244.291 1.016 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@H](C)C2)c(O)c1 19837555 ATWPSSKIKFRBQA-SNVBAGLBSA-N 235.283 1.562 0 40 BDAB CN1CCC(C(=O)Nc2ccccc2)CC1 67766229 CZZZAQIBVXXNRC-UHFFFAOYSA-N 218.300 1.967 0 40 BDAB CC1=NC(=O)[C@@](C)(c2ccc(F)cc2)N1 21948296 IOIVETLCJMISBC-LLVKDONJSA-N 206.220 1.589 0 40 BDAB CCn1c(SCC(=O)OC)nnc1C(C)C 16972780 QHZAGZCWDBNECD-UHFFFAOYSA-N 243.332 1.687 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)[C@@H](C)Cc1ccccc1 95970358 SZKJSCXJBNZRNA-QWRGUYRKSA-N 249.310 1.845 0 40 BDAB O=C(O)CNC(=O)NCCC1=CCCCC1 19978115 CRDXEHWEZOESRN-UHFFFAOYSA-N 226.276 1.261 0 40 BDAB O=C(c1cccnc1)N1C[C@@H]2CCC[C@H]2C1 82346793 CQIGKSHDHOSVEB-RYUDHWBXSA-N 216.284 1.954 0 40 BDAB O=C(CCC(F)(F)F)Nc1cnccn1 97146183 IHAKTTZWIIJHRD-UHFFFAOYSA-N 219.166 1.758 0 40 BDAB Cc1csc([C@H]2CSCCN2)n1 84364581 JWORLOMCHUETJN-SSDOTTSWSA-N 200.332 1.829 0 40 BDAB CC(C)N(CCN1CCOCC1)C[C@@H]1C[C@H]1C 89922124 GLDLHQSNFMELBQ-KGLIPLIRSA-N 240.391 1.685 0 40 BDAB NNc1ncnc2c1cnn2-c1ccccc1F 62203239 AOQIMTVGVSKQMM-UHFFFAOYSA-N 244.233 1.240 0 40 BDAB CCn1nc(N)cc1C(=O)N1CCCC[C@H]1C 408717120 VYEPPYJEKHAQIC-SECBINFHSA-N 236.319 1.500 0 40 BDAB C[C@@]1(C(=O)Nc2nccs2)CCCNC1 62851654 OQQFCFKXMNQBSW-SNVBAGLBSA-N 225.317 1.471 0 40 BDAB CCc1c(CN)nnn1Cc1ccccc1F 62287126 ZRWGITOKVDABHW-UHFFFAOYSA-N 234.278 1.487 0 40 BDAB Cc1cc(N2CCOCC2)c(C)cc1N 22122004 KBWMZRZUJNIZDY-UHFFFAOYSA-N 206.289 1.722 0 40 BDAB COc1ccc(OCc2nc(C)cc(=O)[nH]2)cc1 32951423 PQBYWFOUKUBYIE-UHFFFAOYSA-N 246.266 1.666 0 40 BDAB NC(=O)[C@H](N)c1cccc(Cl)c1Cl 37460161 VUDFHUKGOMAAOL-SSDOTTSWSA-N 219.071 1.479 0 40 BDAB CCCCCC1=C(O)/C(=C/C(=O)O)OC1=O 31159421 IZLIRBKYKYMRPY-VURMDHGXSA-N 226.228 1.904 0 40 BDAB biogenic,in-vitro OC[C@@H](NCc1ccccc1)c1cccnc1 38111001 PSEXJXUVCHIOGX-CQSZACIVSA-N 228.295 1.905 0 40 BDAB C[C@H]1CCCCN1C(=O)c1ccc[nH]c1=O 32843855 FZSUMTSMFQAQRM-VIFPVBQESA-N 220.272 1.390 0 40 BDAB CN(C)C(=O)[C@]12CC[C@H](CC1=O)C2(C)C 33827578 BVUZNVUMCIWKRM-PELKAZGASA-N 209.289 1.470 0 40 BDAB CC(=O)N[C@@](C)(CCC(C)C)C(=O)O 70453680 OAYLOTAYQZBVNO-JTQLQIEISA-N 201.266 1.402 0 40 BDAB NC(=O)c1ccc2[nH]c(-c3cccnc3)nc2c1 216728520 QDBKEMUQILSVHC-UHFFFAOYSA-N 238.250 1.724 0 40 BDAB COC(=O)CCC(=O)c1ccc(N(C)C)cc1 34624253 QDACYZDTCMRLBQ-UHFFFAOYSA-N 235.283 1.889 0 40 BDAB CCOC(=O)c1c(N)c2cccnc2n1C 71789021 DQURKRQUKCMFCN-UHFFFAOYSA-N 219.244 1.332 0 40 BDAB COc1cc(C(=O)O)ccc1-n1cnc(C)c1 82656776 QUAJYVPPQOVWQY-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB COc1ccc(N(C)C(=O)c2cnn(C)c2)cc1 82258675 GFCDQIQQOLHZTB-UHFFFAOYSA-N 245.282 1.705 0 40 BDAB CN1N[C@@](C)(c2cccs2)NC1=S 225343552 WZUXADAVHMKONW-QMMMGPOBSA-N 213.331 1.245 0 40 BDAB C[C@H]1CSC(S[C@@H](C)C(N)=O)=N1 89522572 OCIRASJWGBMTRC-WHFBIAKZSA-N 204.320 1.085 0 40 BDAB CC(C)=CC(=O)OCc1nnc(C2CC2)o1 63500574 OTRSAGBMLUWVTI-UHFFFAOYSA-N 222.244 1.956 0 40 BDAB O=c1[nH]c2ccc(-c3ccccc3)cc2[nH]c1=O 85399002 NWFUCEHROLFWFC-UHFFFAOYSA-N 238.246 1.883 0 40 BDAB O=C(O)c1ccc(C(=O)O)c(Cl)n1 144893547 FSYMPGIWXPGRRW-UHFFFAOYSA-N 201.565 1.131 0 40 BDAB O=C1O[C@H]2CCN(Cc3ccccc3)[C@@H]1C2 91682321 QAQFBKCSARAZMH-NWDGAFQWSA-N 217.268 1.576 0 40 BDAB COC(=O)C(=O)c1cc(C)c(OC)c(C)c1 95729522 WWHDSEDESIKPNV-UHFFFAOYSA-N 222.240 1.668 0 40 BDAB C[C@@](Cl)(C(=O)c1ccccc1)S(C)(=O)=O 96518301 NWYOFOFUWFRIRO-JTQLQIEISA-N 246.715 1.869 0 40 BDAB CNC(=O)Cc1noc(C[C@@H]2C[C@H]3CC[C@@H]2C3)n1 96469569 IPQGOTXUKZCIFD-AEJSXWLSSA-N 249.314 1.337 0 40 BDAB CCOC(=O)c1cnc(C)nc1C(F)F 96529395 GNNYAHNKKJNHIN-UHFFFAOYSA-N 216.187 1.899 0 40 BDAB COC(=O)Cc1ccc(F)c(F)c1F 95740119 MRQXTYSTUICYRR-UHFFFAOYSA-N 204.147 1.819 0 40 BDAB CC(C)(C)OC(=O)N1Cc2ccc(N)nc2C1 98192914 BWWYRVXNTUECLN-UHFFFAOYSA-N 235.287 1.915 0 40 BDAB c1ccc(-c2n[nH]c3c2[C@@H]2CC[C@H](C3)N2)nc1 96510295 DGTSCVFDDKOUEH-BDAKNGLRSA-N 226.283 1.821 0 40 BDAB COc1cccc(Cn2cnc(CO)c2)c1 234973389 ZOPJTGDADBVVSL-UHFFFAOYSA-N 218.256 1.432 0 40 BDAB COc1ccc(Nc2nn[nH]c2C(=O)O)cc1 96517202 SGWCAGHHBZNWNM-UHFFFAOYSA-N 234.215 1.255 0 40 BDAB C[C@@H](N)[C@@H](O)c1c(F)cccc1Cl 20216928 YUONVKUIXPCNAA-MLUIRONXSA-N 203.644 1.860 0 40 BDAB in-vitro COC[C@H](C)NC(=O)Nc1cc(C)on1 21835710 HWRBDQGVDLFNRX-LURJTMIESA-N 213.237 1.139 0 40 BDAB CCN(CC)C(=O)COc1ccccc1 493372 CAKRCYBQYAFXDI-UHFFFAOYSA-N 207.273 1.934 0 40 BDAB Cn1ncc2c(=O)n(CC3CCCC3)cnc21 152700358 PTHVQZPCAAHMID-UHFFFAOYSA-N 232.287 1.320 0 40 BDAB CN1CC[C@H](Sc2ccccc2N)C1=O 70583599 DSNLTYYRSDNQHU-JTQLQIEISA-N 222.313 1.592 0 40 BDAB in-vitro C=CC(=O)N1CCOC[C@@H]1c1ccccc1 32168018 GXHUQPBTIURUFU-GFCCVEGCSA-N 217.268 1.773 0 40 BDAB C[C@H](CC(=O)O)NC(=O)C1CCCCC1 36966812 RDQVGLDLIKZCOJ-MRVPVSSYSA-N 213.277 1.546 0 40 BDAB in-vitro C[C@@H]1CN(C(=O)[C@@H]2CSCN2)c2ccccc21 74911671 CYVKKGRDFBPJNM-KOLCDFICSA-N 248.351 1.799 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)c1c(C)nn(C)c1C 57570967 YMIUDYWMTNDNHB-SSDOTTSWSA-N 237.303 1.134 0 40 BDAB c1ccc(CNCCc2c[nH]cn2)nc1 83343801 RLOJMUBSTGQWJZ-UHFFFAOYSA-N 202.261 1.137 0 40 BDAB CN1CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1 95347670 ZYSHANRYTYMJTR-WDEREUQCSA-N 240.347 1.948 0 40 BDAB CSc1ncc2[nH]c(SC)nc2n1 1652030 SLWGPMQRESBAGB-UHFFFAOYSA-N 212.303 1.797 0 40 BDAB CC(C)c1nnc(NCCS(C)(=O)=O)s1 89893817 KNMSVWCTWRXXGW-UHFFFAOYSA-N 249.361 1.118 0 40 BDAB COC[C@H](C)C(=O)N[C@H](CO)c1ccccc1 97232947 VOVOYSMLCQYPEP-CMPLNLGQSA-N 237.299 1.119 0 40 BDAB C[C@@H](NC(=O)[C@H]1CCCO1)c1cccnc1 12538729 DIJDSRYHTFYQLJ-MWLCHTKSSA-N 220.272 1.438 0 40 BDAB Cc1noc(CCC(=O)Nc2nccs2)n1 19816458 ODVFUPPJLAHWKA-UHFFFAOYSA-N 238.272 1.406 0 40 BDAB CC[C@@H]1CN2C(C)=Nc3c(C)nn(C)c3C2=N1 100659584 YFAVYALYCRERKH-SECBINFHSA-N 231.303 1.633 0 40 BDAB CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC1=O 100104198 XTLYWJHJFOGWMF-MRVPVSSYSA-N 227.260 1.011 0 40 BDAB O=C(O)[C@H]1CC[C@H](C(=O)Nc2nccs2)C1 225528349 NNIRDXDNHWLQLV-BQBZGAKWSA-N 240.284 1.583 0 40 BDAB Cc1cccc(N2C(=O)CNC2=S)c1C 3440499 YNGWUDTVAPDIMD-UHFFFAOYSA-N 220.297 1.525 0 40 BDAB in-vitro O=C(Cn1ccnc1)N1CCc2ccccc2C1 40477625 LFSCVTPFRYZJAK-UHFFFAOYSA-N 241.294 1.468 0 40 BDAB C[C@H](NC(=O)c1ccc[nH]1)c1ccccn1 32744570 WQKCDUSCNXIIMJ-VIFPVBQESA-N 215.256 1.901 0 40 BDAB Cc1ccc(N)cc1NC(=O)CCN(C)C 22161918 OYARFPVMOOFAFD-UHFFFAOYSA-N 221.304 1.467 0 40 BDAB in-vitro Cc1ccc(NS(=O)(=O)N(C)C)cc1Cl 402032 OXPBFRBZBNIIGW-UHFFFAOYSA-N 248.735 1.867 0 40 BDAB C[C@@H](NC(=O)[C@@H]1CCCO1)c1cccnc1 12538724 DIJDSRYHTFYQLJ-KOLCDFICSA-N 220.272 1.438 0 40 BDAB CN1CCCc2c1nc1c(c2N)CCC1 980164 UJHBOKFYFGNEEV-UHFFFAOYSA-N 203.289 1.535 0 40 BDAB C[C@H]1Nc2c(c(=O)oc3ccccc23)NC1=O 3628333 UQQURXMEVGIZJE-ZCFIWIBFSA-N 230.223 1.546 0 40 BDAB Cc1n[nH]c(C)c1CNC[C@H]1CCOC1 37738667 ANHFXPDOGDIGFY-SNVBAGLBSA-N 209.293 1.153 0 40 BDAB CC(=O)O[C@H]1C[C@H]2C(=O)C[C@]1(C)C2(C)C 4137034 LJJDMLPORNJBCT-PEXQALLHSA-N 210.273 1.943 0 40 BDAB O=C(NCc1cccs1)Nc1cn[nH]c1 42838032 PRHVEHJPPNBMIK-UHFFFAOYSA-N 222.273 1.793 0 40 BDAB CCCNC(=O)[C@H]1CC(c2ccccc2O)=NO1 4505222 QVWOCXNAPNOTRT-GFCCVEGCSA-N 248.282 1.411 0 40 BDAB CCOCCN1CCCC[C@H]1[C@H](C)O 106791655 LGYDDIZMOMOBJE-QWRGUYRKSA-N 201.310 1.258 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](N)C2 100076470 JRZFZVWZIJNIEQ-CIUDSAMLSA-N 212.293 1.486 0 40 BDAB CNC(=O)Nc1ccc(C(=O)NC(C)C)cc1 1558832 AVKZYCQMJIPNHP-UHFFFAOYSA-N 235.287 1.576 0 40 BDAB Cc1ccc(CCC(=O)NCCO)cc1 35118323 AWMWBUBNLBTXON-UHFFFAOYSA-N 207.273 1.036 0 40 BDAB in-vitro O=c1ccccn1-c1nccc(Cl)n1 44117948 BDKIWHRAALCEHF-UHFFFAOYSA-N 207.620 1.281 0 40 BDAB CSc1nc(C)nc(Cl)c1C(=O)O 44225465 WCZKJTNOCACTCV-UHFFFAOYSA-N 218.665 1.859 0 40 BDAB COC(=O)[C@@H]1O[C@H]1c1ccccc1OC 1702950 BRZNUGSVQMGEQG-VHSXEESVSA-N 208.213 1.308 0 40 BDAB CONC(=O)[C@@H](C)Sc1ccc(OC)cc1 48346029 RGQOKIXFRGSBRB-MRVPVSSYSA-N 241.312 1.853 0 40 BDAB Cc1ccc(Nc2ccc3nnnn3n2)cc1F 12811594 CBTUBWRSGKANLF-UHFFFAOYSA-N 244.233 1.710 0 40 BDAB Cc1cc(C)cc(Oc2ccc3nnnn3n2)c1 12881798 KAFLEQAZAQICLW-UHFFFAOYSA-N 241.254 1.928 0 40 BDAB CC(=O)Nc1cccc(OCCCN)c1 2565095 FNUUHZHUYDAHBO-UHFFFAOYSA-N 208.261 1.373 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@H]1C(=O)O 11890695 XDXPQZCLBZNWBV-NSHDSACASA-N 233.267 1.684 0 40 BDAB CNS(=O)(=O)c1ccc(C)cc1F 104734110 XVRSZCSHPSGLJT-UHFFFAOYSA-N 203.238 1.042 0 40 BDAB C[C@@H]1CN(c2nc(N)cs2)C[C@@H](C)O1 103693882 XCCCGKAFGOCUDZ-RNFRBKRXSA-N 213.306 1.339 0 40 BDAB Cc1cc(C)c2c(=O)c(C(=O)O)cn(C)c2c1 53994862 VXUALHQXENVQRF-UHFFFAOYSA-N 231.251 1.854 0 40 BDAB NC[C@]1(CO)C[C@H]1c1ccc(Cl)cc1 62713476 NJYRNIMNZFYCPB-QWRGUYRKSA-N 211.692 1.765 0 40 BDAB CCOC(=O)[C@@H](C)Cc1ccc(CN)cc1 12359689 VJYSQDVQNWAVGO-JTQLQIEISA-N 221.300 1.887 0 40 BDAB in-vitro Cc1ccccc1OCCNC(=O)NC1CC1 49338662 AGOFVZOABOUDQB-UHFFFAOYSA-N 234.299 1.835 0 40 BDAB c1coc(CNc2ncnc3[nH]ncc23)c1 13542620 KWGOKOFSPBXMSX-UHFFFAOYSA-N 215.216 1.558 0 40 BDAB biogenic O=C(O)CSC1=N[C@H]2CCCC[C@@H]2N1 19735424 PSGCOWVFMMHSBP-BQBZGAKWSA-N 214.290 1.075 0 40 BDAB O=C1Nc2ccccc2[C@H]1CCCCO 14988378 WSZKTJZUGPVNFY-SNVBAGLBSA-N 205.257 1.885 0 40 BDAB COc1ccc([C@H](N)CC(=O)O)cc1C 4954407 CFXUSSDPPUMXQG-SECBINFHSA-N 209.245 1.478 0 40 BDAB CCc1noc(-c2ccccc2C(=O)O)n1 20593845 MFDCUJQBOKZZKO-UHFFFAOYSA-N 218.212 1.997 0 40 BDAB C[C@@H](OC(=O)Cc1ccc2c(c1)CCC2)C(N)=O 7297011 UJKBOKAQHVNLRL-SECBINFHSA-N 247.294 1.135 0 40 BDAB CCOC(=O)c1cccc2c1ncn2C 90470808 QBLJTESTCCSTCH-UHFFFAOYSA-N 204.229 1.750 0 40 BDAB CCn1nccc1CNc1ccn(C)n1 20351002 VWVXAKPCSQQKOF-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB Nc1ccc(Br)c2c1C(=O)NC2 82044334 CZZMFBYDHNKOMT-UHFFFAOYSA-N 227.061 1.275 0 40 BDAB in-vitro COC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 82345775 XPFKYNDTNGARTJ-MRVPVSSYSA-N 244.291 1.352 0 40 BDAB CCOC(=O)[C@H](C)c1c(C)[nH]c(=S)[nH]c1=O 8671265 XJBQOZRPSGZHPV-RXMQYKEDSA-N 242.300 1.408 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCc1ccco1 27982628 XBEGEQLAZSTZDO-UHFFFAOYSA-N 233.271 1.560 0 40 BDAB O=S(=O)(CC[C@H]1CCCO1)N1CCCCC1 98019174 ZBBMPMUHFOQYAG-LLVKDONJSA-N 247.360 1.371 0 40 BDAB CCn1cc([C@@H]2OCCC[C@H]2C(=O)O)cn1 98095711 GLCZJVBGCBLVOP-ZJUUUORDSA-N 224.260 1.455 0 40 BDAB COCCCC(=O)N(CCC(=O)O)C(C)C 87420530 KCJLPPJGUVNQRU-UHFFFAOYSA-N 231.292 1.125 0 40 BDAB Cc1cc(NS(=O)(=O)CCC(C)C)no1 72301871 ZVZILYJWZPCVAE-UHFFFAOYSA-N 232.305 1.771 0 40 BDAB Cn1cccc1CNC[C@H]1CCCn2ccnc21 84321872 CJIGSLZURPIDIC-GFCCVEGCSA-N 244.342 1.889 0 40 BDAB NC(=O)c1cn2c3c(cccc3c1=O)CCC2 22235074 RWQXVSRHHOPXPB-UHFFFAOYSA-N 228.251 1.047 0 40 BDAB Cc1cc(Cl)nc(-c2ncccn2)n1 37506425 AQRZLGUVRPSCRO-UHFFFAOYSA-N 206.636 1.895 0 40 BDAB CC1(C)C[C@@H]1C(=O)N[C@]12C[C@@H]1COC2(C)C 529793513 ONBKARDEIGFKAI-JRKPZEMJSA-N 223.316 1.716 0 40 BDAB O=C(Nc1cccs1)N1CCOCC1 74754118 SIECBMCGZHXGPD-UHFFFAOYSA-N 212.274 1.612 0 40 BDAB CC[C@@H](O)c1cnc(N2CCOCC2)cc1C 72223552 DVULAWJQATUCFH-GFCCVEGCSA-N 236.315 1.670 0 40 BDAB N[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 35679721 KSBNFGUHOPHGRA-QMMMGPOBSA-N 244.216 1.769 0 40 BDAB Cc1nc(N2CCCC2)ccc1C(=O)O 72224512 DZFIQUHBATWYSE-UHFFFAOYSA-N 206.245 1.688 0 40 BDAB Cc1cnc(N2CCC(CN)CC2)nc1Cl 72203370 MJPMRURXHXDDRF-UHFFFAOYSA-N 240.738 1.614 0 40 BDAB CC(C)[C@@H](N)CNC(=O)OC(C)(C)C 39091355 YWAMFTBALAAREO-QMMMGPOBSA-N 202.298 1.494 0 40 BDAB CCOC(=O)c1cnn2c(Cl)cc(C)nc12 39200788 SSFMULHSDYYZIN-UHFFFAOYSA-N 239.662 1.868 0 40 BDAB O=C(NCC1(CO)CC1)[C@@H]1CC=CCC1 75170455 MIDBNJUUEXAKQH-SNVBAGLBSA-N 209.289 1.231 0 40 BDAB Cc1nccnc1N1CCCC[C@H]1C(=O)O 72202864 YGLQRPBXBCLMMT-VIFPVBQESA-N 221.260 1.229 0 40 BDAB CCCNC(=O)c1nnc2ccc(C)cc2n1 46088620 ANWCCLUIEDCXGL-UHFFFAOYSA-N 230.271 1.473 0 40 BDAB COC(=O)c1ccc(-c2nc(C)cc(=O)[nH]2)cc1 226099427 IXOCUDJLOQBXFZ-UHFFFAOYSA-N 244.250 1.532 0 40 BDAB CN(CCCN)C(=O)Cc1cccc(Cl)c1 132813591 PEHRPKVSYWACOM-UHFFFAOYSA-N 240.734 1.690 0 40 BDAB CN1CCC(N2CCN[C@H]3CCCC[C@@H]32)CC1 225713726 WEDOSQOFDUQFFJ-KBPBESRZSA-N 237.391 1.297 0 40 BDAB CS(=O)(=O)Nc1cccc(Cl)c1C(=O)O 82563589 OUNMXLSKIJRUNZ-UHFFFAOYSA-N 249.675 1.410 0 40 BDAB CCN1CCN(c2nccnc2Cl)CC1 43537463 NAJCEEQSWXOYJF-UHFFFAOYSA-N 226.711 1.272 0 40 BDAB CC[C@@H](C(=O)O)N(C)c1cccc(OC)c1 224997217 OGWYHTRDNFJZDD-NSHDSACASA-N 223.272 1.995 0 40 BDAB CCOc1ccccc1N(C)Cc1cnnn1C 97103977 KUOKQQIMNNMTBU-UHFFFAOYSA-N 246.314 1.850 0 40 BDAB CN1C[C@@H](CO)[C@@H](c2ccc(F)cc2)C1 199235639 ZMPBLBRIIUTUJO-CMPLNLGQSA-N 209.264 1.463 0 40 BDAB CCn1nccc1CN1C[C@H](C)OCC1(C)C 97377065 ASNDWHDYRRVSFD-NSHDSACASA-N 237.347 1.902 0 40 BDAB CC[C@H]1NC(=O)N(C2CC(F)(F)C2)C1=O 336298287 BNJLJSDJAMVILK-ZCFIWIBFSA-N 218.203 1.115 0 40 BDAB CC(C)(C)S(=O)(=O)C1C[C@@H]2CC[C@H](C1)N2 248168147 PSIDFZJCFGNTSE-ULKQDVFKSA-N 231.361 1.483 0 40 BDAB Cc1cn[nH]c1[C@H]1COCCN1Cc1ncc[nH]1 257224654 FCTBZOWTMDYYRC-SNVBAGLBSA-N 247.302 1.015 0 40 BDAB CCn1ccc(CNC[C@@H]2CCCO2)n1 256051364 IWHHWWOPBZJOPF-NSHDSACASA-N 209.293 1.172 0 40 BDAB Cc1c[nH]c([C@H]2CCN(c3ccnc(C)n3)C2)n1 257205713 BAIDXHDMFXGYAZ-NSHDSACASA-N 243.314 1.810 0 40 BDAB CNC(=O)c1c(-c2cccnc2)noc1[C@H](C)O 253403360 PSOPFOQFOFXPKE-ZETCQYMHSA-N 247.254 1.150 0 40 BDAB biogenic,in-vitro COCn1c(C=O)nc(Cl)c1Cl 642882639 XZYBUNUHOUPMCJ-UHFFFAOYSA-N 209.032 1.606 0 40 BDAB CO[C@H](Cn1cc(C(N)=O)cn1)C1CCCC1 585098029 HAWXOXYAFUMGAJ-LLVKDONJSA-N 237.303 1.187 0 40 BDAB COC(=O)c1ncnc2c(C)csc12 953035742 DPLWNGLGQXCXSG-UHFFFAOYSA-N 208.242 1.786 0 40 BDAB CC(C)NC(=O)NCCc1cccs1 32862579 NWECPIYKQPDTGT-UHFFFAOYSA-N 212.318 1.998 0 40 BDAB O=C(O)c1ccc(F)c(Br)c1O 71790116 XJOVOKRFTGFCSK-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB C[C@H](O)CCn1ccc2cnccc2c1=O 883041687 WUVGQOJRTWUBNL-VIFPVBQESA-N 218.256 1.167 0 40 BDAB OCCCSc1nnc(C2CC2)n1C1CC1 35112052 AYCZSIXHOUIMRS-UHFFFAOYSA-N 239.344 1.965 0 40 BDAB CN1CCN(c2ccc(F)cc2CN)CC1 37235997 AOMZOFLJBIZANN-UHFFFAOYSA-N 223.295 1.036 0 40 BDAB in-vitro CC[C@H](C(=O)OC)N1CCc2ccccc2C1 36389607 OEFIUZBISAAGCS-CYBMUJFWSA-N 233.311 1.996 0 40 BDAB N=C(NC[C@@H]1CCCO1)Nc1ccccc1 52046964 XLWRYLANVXTAGO-NSHDSACASA-N 219.288 1.802 0 40 BDAB COc1ccc(-c2ccc(N)nn2)cc1F 41232253 UPBRKNAOZQQFFR-UHFFFAOYSA-N 219.219 1.874 0 40 BDAB CC[C@@H](C(=O)Nc1cc(C)ns1)N(C)C 95436789 NYWOHPRETVJKHM-QMMMGPOBSA-N 227.333 1.730 0 40 BDAB COCCN1CCCN(CC(C)C)CC1 69949780 JBCBOLIBAOJHHB-UHFFFAOYSA-N 214.353 1.297 0 40 BDAB CCCCn1c(=O)c2sccc2n(C)c1=O 1888897968 NUCIRIBKEKEDBN-UHFFFAOYSA-N 238.312 1.562 0 40 BDAB Nc1c(F)cccc1S(=O)(=O)C(F)F 604221579 KSZMLDDQLCIRBA-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@]2(N)C1 521399068 XLKQNJITZONLDY-JOYOIKCWSA-N 226.320 1.735 0 40 BDAB C[C@H](Oc1ccc(F)cc1)[C@@H](O)CCN(C)C 5662447 PAJIAAWOFBIJMM-GWCFXTLKSA-N 241.306 1.906 0 40 BDAB COC(=O)c1cc(C(=O)OC)c2cc[nH]c2c1 14982814 RYQGTBZONSYIGI-UHFFFAOYSA-N 233.223 1.741 0 40 BDAB CCOC(=O)/C(Cl)=C(\Cl)C(=O)OCC 16925351 RJQUCHQZARJING-AATRIKPKSA-N 241.070 1.802 0 40 BDAB CC(C)(C)c1noc([C@@H]2CCCNC2)n1 19233355 SKQGHAVHAHZUNK-MRVPVSSYSA-N 209.293 1.834 0 40 BDAB Cn1nc([C@H]2CCCNC2)c2cccnc21 19686108 ZLLYALSPOVQFQZ-VIFPVBQESA-N 216.288 1.435 0 40 BDAB O=C(O)c1ccc(O)c(Br)n1 19924559 OEOJATAPTVINKN-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB Cc1ccsc1/C=C1\NC(=S)NC1=O 6284422 LFEJZQXLYKECJZ-XQRVVYSFSA-N 224.310 1.402 0 40 BDAB Cc1ccccc1OCC(=O)NCCN(C)C 1781563 ZKPASIBIRPFBSA-UHFFFAOYSA-N 236.315 1.052 0 40 BDAB Cc1csc(NC(=O)c2nccnc2N)n1 12816408 MYGYSJAPCUOJCO-UHFFFAOYSA-N 235.272 1.076 0 40 BDAB CC1CCN(C(=O)CSc2ncc[nH]2)CC1 79005586 DCDQSXOCRDTLBT-UHFFFAOYSA-N 239.344 1.760 0 40 BDAB c1cnc(CNc2ccnc(C3CC3)n2)nc1 853901206 UZBQIJUNVOIOOR-UHFFFAOYSA-N 227.271 1.756 0 40 BDAB CC(=O)NC[C@H](c1ccsc1)n1cccn1 575614485 UNQLIMBRCCSHKK-LLVKDONJSA-N 235.312 1.670 0 40 BDAB Cc1nccc(C[C@H]2CCC[C@@H]3CNC[C@@H]32)n1 77010542 BIVAKOCSMKQQMP-YRGRVCCFSA-N 231.343 1.963 0 40 BDAB COc1ccccc1C(=O)N1CC[C@H](CN)C1 50246090 OHCYFCBVNZETID-SNVBAGLBSA-N 234.299 1.116 0 40 BDAB Cn1cc(CNc2ccc(C(=O)O)cc2)cn1 20353793 OLUYDYIEAPQIHK-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB CON(C)C(=O)c1cc2ccccc2oc1=O 40460770 CLAZBWVLKHNCJI-UHFFFAOYSA-N 233.223 1.426 0 40 BDAB CN(C)c1cc(CNC(=O)c2ccco2)ccn1 32830820 JZAUCVJUVFAMHF-UHFFFAOYSA-N 245.282 1.671 0 40 BDAB Cc1ccc(NC(=O)c2cnccn2)c(O)c1 21900375 YRXCGYQCNRHDGU-UHFFFAOYSA-N 229.239 1.743 0 40 BDAB CS(=O)(=O)NC1(c2cccc(Cl)c2)CC1 41531929 KRQNMYIHMKQQEN-UHFFFAOYSA-N 245.731 1.878 0 40 BDAB CC(C)NC(=O)c1ccc2snnc2c1 813684 QOMDDCITHYXZNE-UHFFFAOYSA-N 221.285 1.830 0 40 BDAB C[C@H]1OC[C@H](Cc2ccc(Cl)cc2)NC1=O 1857795269 ZGOVTGCSMYXJFQ-KCJUWKMLSA-N 239.702 1.786 0 40 BDAB Cc1ccc(S(=O)(=O)CC(=O)O)cc1C 262096 WZXRJPKHARJNBD-UHFFFAOYSA-N 228.269 1.162 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)O)OC1 95742618 NROSRTMHTJHLLE-HTQZYQBOSA-N 245.275 1.143 0 40 BDAB in-vitro CCOC(=O)c1nc(C)oc1C(=O)OCC 1661105 XHUNSASFFDEEIQ-UHFFFAOYSA-N 227.216 1.336 0 40 BDAB CCOC(=O)c1ccc(NC(=O)NC)cc1 1698663 RDKOZKWHANEUNF-UHFFFAOYSA-N 222.244 1.615 0 40 BDAB Nc1ncnc2c1ncn2Cc1ccco1 1698763 VQQPYKDHUQQMHY-UHFFFAOYSA-N 215.216 1.050 0 40 BDAB CC1(C)[C@H](CC(=O)O)C[C@@H]1CC(=O)O 1700901 PCRVHQBDCRKTGV-KNVOCYPGSA-N 200.234 1.598 0 40 BDAB Cn1cnnc1[C@@H]1CCCC[C@@H]1C(=O)O 54497613 ABKMWUKVSWNFAB-SFYZADRCSA-N 209.249 1.174 0 40 BDAB Cc1ccc(N[C@H]2C[C@@H](O)[C@H](CO)O2)cc1C 3878478 AOQSVYINZVHXNI-FRRDWIJNSA-N 237.299 1.184 0 40 BDAB CC[C@]1(C)NC(=O)N(c2ccccc2)N1 4997877 IQUNBTYEUBONCZ-LLVKDONJSA-N 205.261 1.847 0 40 BDAB CN(CCCC[C@@H](O)c1cccnc1)N=O 6712427 MHWBZHPAMNCSHJ-LLVKDONJSA-N 223.276 1.899 0 40 BDAB in-vitro C[C@@H]1CCCCN1C(=O)[C@@H]1[C@H](C(=O)O)C1(C)C 34926425 KGENRCCKPMOQGZ-KXUCPTDWSA-N 239.315 1.744 0 40 BDAB Cc1ccc([C@](O)(CC(=O)O)C(F)(F)F)o1 12505258 VBOTUWXOFROWQV-MRVPVSSYSA-N 238.161 1.813 0 40 BDAB O[C@H](COCc1ccccc1)Cn1ccnc1 59136698 CSLBVMGSDBMBDN-ZDUSSCGKSA-N 232.283 1.461 0 40 BDAB NCCCn1ccc2cc(C(=O)O)ccc21 107805908 HJMURHPWTGMPME-UHFFFAOYSA-N 218.256 1.688 0 40 BDAB COC(=O)[C@]1(C)CC[C@@H](C(N)=O)C1(C)C 26441462 IHOLDZAXENPQEA-CPCISQLKSA-N 213.277 1.087 0 40 BDAB COC(=O)CCC(=O)N(C)c1ccccc1 57513628 JYDUJSIJWWOMAI-UHFFFAOYSA-N 221.256 1.603 0 40 BDAB NC(=O)[C@@H]1CCCC[C@H]1NCc1cccnc1 97113834 PAFZDPYUOHVBSR-VXGBXAGGSA-N 233.315 1.215 0 40 BDAB CCOC(CN1CCOC2(CCC2)C1)OCC 97161683 VUDAGNQQCNOVRU-UHFFFAOYSA-N 243.347 1.640 0 40 BDAB COc1ccccc1N1CCN[C@H](C)C1=O 57557910 MSEHDSIVPICZSK-SECBINFHSA-N 220.272 1.020 0 40 BDAB CCCNC(=O)CN(CC(C)C)C1CC1 44898329 LFPKNBZBLHZNCO-UHFFFAOYSA-N 212.337 1.633 0 40 BDAB COC(=O)[C@H]1NC(=O)[C@]2(C)CC[C@@H]1C2(C)C 103708238 MSBDSSNIFTVKTO-UBJUHAIHSA-N 225.288 1.100 0 40 BDAB COc1ccc(CNC(=O)c2ccccn2)cn1 10990417 MSOLWSQZPQXGGG-UHFFFAOYSA-N 243.266 1.415 0 40 BDAB N[C@@H]1CCc2nnc(-c3ccccc3F)n2C1 107820602 RJWKTISGFKLLAD-MRVPVSSYSA-N 232.262 1.358 0 40 BDAB CCCN[C@H](Cn1cnc2ccccc21)C(=O)O 45434130 AEEAMBJSMAKIFM-LLVKDONJSA-N 247.298 1.489 0 40 BDAB in-vitro CN(Cc1ccncc1)c1cc(C(N)=O)ccn1 95403053 HNHDYIXWFXAWSY-UHFFFAOYSA-N 242.282 1.212 0 40 BDAB CCO[C@@H]1CCCN(CCOC(=O)N(C)C)C1 97373621 AEIYACVPVXLORB-LLVKDONJSA-N 244.335 1.186 0 40 BDAB CCn1ccc(CNC(=O)c2ccc(F)cc2)n1 2796460 DOFOBGSTOPSWER-UHFFFAOYSA-N 247.273 1.972 0 40 BDAB CCCn1nnnc1NCc1ccc(F)cc1 2866140 XNEZNEKCENQWJU-UHFFFAOYSA-N 235.266 1.834 0 40 BDAB O[C@@H]1CCCC[C@@H]1CNc1cnccn1 82997437 AERWPHBTZYPZBM-NXEZZACHSA-N 207.277 1.440 0 40 BDAB Cc1ccccc1NC(=O)[C@H](N)C(C)C 19434906 XEIFIFMRWBJMED-LLVKDONJSA-N 206.289 1.917 0 40 BDAB CN1CC[C@@H](c2ccc(F)cc2)[C@@H](CO)C1 19615396 CXRHUYYZISIIMT-YPMHNXCESA-N 223.291 1.853 0 40 BDAB in-vitro CC(C)c1ccccc1NC(=O)Cn1cnnn1 14909442 SZCSWZZAZCBZHO-UHFFFAOYSA-N 245.286 1.435 0 40 BDAB CC(C)(C)c1nccc(N2CCC(CO)CC2)n1 80772507 NAPWDKXWOIEADJ-UHFFFAOYSA-N 249.358 1.983 0 40 BDAB CC(C)(C)c1nnnn1[C@H]1CCCC[C@@H]1O 71921691 FXRPJAKWPOHTHF-IUCAKERBSA-N 224.308 1.447 0 40 BDAB CN(CCN1CCCC1=O)[C@@H]1C=CCCC1 71903182 HHCBBYVTPYYDCS-GFCCVEGCSA-N 222.332 1.649 0 40 BDAB COc1ccc(C(=O)Nc2nc[nH]n2)c(OC)c1 23142601 JTPGPHXRTWAOOI-UHFFFAOYSA-N 248.242 1.074 0 40 BDAB CN(C)[C@H](CNc1ncccc1F)C1CC1 91481313 OYJQUAXRFOZQCK-LLVKDONJSA-N 223.295 1.973 0 40 BDAB Cc1ccccc1-n1nncc1C(C)(C)N 72187166 ZCWJKIBUPIKBIH-UHFFFAOYSA-N 216.288 1.770 0 40 BDAB CCO[C@@H](C)c1noc(CCC(=O)O)n1 70827056 WXLALZPGRICSGJ-LURJTMIESA-N 214.221 1.184 0 40 BDAB in-vitro CC[C@@](C)(CCO)NC(=O)c1ccccc1O 97047584 MNGJSVMVQAQVLL-ZDUSSCGKSA-N 237.299 1.673 0 40 BDAB CCCOCCOC(=O)c1ccnc(F)c1 72266510 QSMLIXQDYUZPGB-UHFFFAOYSA-N 227.235 1.804 0 40 BDAB in-vitro CN(C)S(=O)(=O)c1cccc(F)c1 57710066 OCQMVLBZXRYGCV-UHFFFAOYSA-N 203.238 1.076 0 40 BDAB Cc1ccnc(N(C)[C@@H]2CCCC[C@H]2O)n1 252919799 DXWGVLPCRXEJOO-GHMZBOCLSA-N 221.304 1.525 0 40 BDAB COc1cc(C(=O)O)cc(OC(C)=O)c1OC 1843136 MDKAXOLGQLHQIP-UHFFFAOYSA-N 240.211 1.327 0 40 BDAB biogenic CSc1ncc(Br)c(N)n1 32253548 MFIUOLXXTVYCLR-UHFFFAOYSA-N 220.095 1.543 0 40 BDAB COC(=O)CC[C@]1(OC)CC[C@@H](OC)O1 217480327 ZYGXMEBLDCUMTB-VHSXEESVSA-N 218.249 1.065 0 40 BDAB COc1ccc(-c2ccc(C(=O)O)cc2)nn1 35635886 VNZFOYFVDMNGDM-UHFFFAOYSA-N 230.223 1.850 0 40 BDAB CCc1nnc2sc(C3CCNCC3)nn12 33466117 RNOLFLOXLYDAQX-UHFFFAOYSA-N 237.332 1.215 0 40 BDAB CC1(C)OCC[C@@H]1NCC1(O)CCSCC1 378862956 UPVYPQTWQBUMKY-JTQLQIEISA-N 245.388 1.402 0 40 BDAB Cc1cc(N2CCC[C@@H]2c2cnccn2)ncn1 72381860 PQAKEEXABYTENK-GFCCVEGCSA-N 241.298 1.917 0 40 BDAB Cc1nc2cc(F)ccc2n1CC(=O)O 75972776 DDNDAJPOBZRARS-UHFFFAOYSA-N 208.192 1.568 0 40 BDAB O=C1CCCN1c1cccc(C2CCNCC2)n1 72386716 NXCHOKIUKPTKEG-UHFFFAOYSA-N 245.326 1.675 0 40 BDAB O=C(NCc1ccncc1)C1CC(F)(F)C1 336455985 BMOKYFGJUUEYNV-UHFFFAOYSA-N 226.226 1.743 0 40 BDAB COCCCNC[C@@H](C)C(=O)OC(C)(C)C 47219075 BKWKARLXRROLAY-SNVBAGLBSA-N 231.336 1.590 0 40 BDAB Cc1cc(N(C)C)ncc1[C@H]1CCCN1C=O 72218668 MMEFKDCFVGBWOA-GFCCVEGCSA-N 233.315 1.749 0 40 BDAB CCOCCCN1CCN[C@H]2CCCC[C@@H]21 225712309 KZKNJYKAMVANNE-STQMWFEESA-N 226.364 1.629 0 40 BDAB Cc1ncc(C(=O)NCc2ccco2)cn1 222586948 GCDIXSYPJDOSHU-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB O=C(C[C@@H]1C=CCC1)Nc1cnns1 191293714 MQTYKEZIQVLHFH-SSDOTTSWSA-N 209.274 1.833 0 40 BDAB Cn1cc(N)c(C(=O)N2CCCCCC2)n1 83744720 JUGLXIDOEVOAMY-UHFFFAOYSA-N 222.292 1.019 0 40 BDAB CCOC(=O)[C@@H](C)[C@H](C)Nc1ncc(F)cn1 225514803 PIDAIKCBBLGDIJ-YUMQZZPRSA-N 241.266 1.615 0 40 BDAB C[C@@H]1C[C@H]1NC(=O)NCCOCc1ccccc1 83211199 QRJLGDPOCMNOST-DGCLKSJQSA-N 248.326 1.911 0 40 BDAB COCc1nc2cc(C(=O)O)ccc2n1C 40417013 CCAOKPGGGDYOHO-UHFFFAOYSA-N 220.228 1.418 0 40 BDAB c1csc(CN2C[C@@H]3CC[C@H](C2)N3)c1 96252570 LRWCFBIVFOWEPK-AOOOYVTPSA-N 208.330 1.684 0 40 BDAB O=C(O)[C@@H]1C(=O)OC[C@H]1c1ccc(F)cc1 242575082 NRFSZYNUYRPNOJ-DTWKUNHWSA-N 224.187 1.167 0 40 BDAB Cc1ccc2cc(C(=O)O)c(O)nc2n1 253536172 JYWIACXRIUJANG-UHFFFAOYSA-N 204.185 1.342 0 40 BDAB CCn1ncc(CNc2nn(C)cc2C)c1F 256053807 SXZQTFUUHNPQPK-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB CCn1nc(C)cc1NCc1ccn(C)n1 256052365 NATDWZBAZJOKKO-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB Cn1cc2cnn([C@@H]3CCCC3(C)C)c(=O)c2n1 669598298 QJFHDUBYMBBAAX-SNVBAGLBSA-N 246.314 1.881 0 40 BDAB O=C(c1ccco1)N1CCN2CCC[C@@H]2C1 27932106 DFKAJRQXHHANAN-SNVBAGLBSA-N 220.272 1.200 0 40 BDAB COc1ccc(NC(=O)C(F)F)cn1 34317740 BOAUGZYGFCFJSN-UHFFFAOYSA-N 202.160 1.294 0 40 BDAB CCc1noc([C@H](C)N2CCC(CO)CC2)n1 51853914 UEJDINQZVHXLGI-VIFPVBQESA-N 239.319 1.397 0 40 BDAB Cn1cc(NC(=O)CCC(F)(F)F)cn1 79514230 REVLNLRHRGFFSI-UHFFFAOYSA-N 221.182 1.701 0 40 BDAB Clc1cncc(N2CCCNCC2)c1 38276545 LYMBELAAKZROPC-UHFFFAOYSA-N 211.696 1.535 0 40 BDAB C[C@@H](NC(=O)c1nc[nH]n1)c1ccccc1 75910965 KGJUXPSPRWYQPI-MRVPVSSYSA-N 216.244 1.296 0 40 BDAB O=CNc1ccc2c(c1)OC(F)(F)O2 83145687 JXARYNJLWRQAKO-UHFFFAOYSA-N 201.128 1.576 0 40 BDAB CC(C)(C)OC(=O)C[C@@H](C(=O)O)C1CC1 168894851 YKHQTIZYPWUPQR-MRVPVSSYSA-N 214.261 1.829 0 40 BDAB O=C(CCc1ccco1)Nc1ncccc1O 95946966 VEFLVHAQNIPZPY-UHFFFAOYSA-N 232.239 1.952 0 40 BDAB Cn1nccc1CN1CCC[C@@H]1Cn1ccnc1 188400370 BUSJDKFQYOKEJF-CYBMUJFWSA-N 245.330 1.281 0 40 BDAB O=C(c1ccco1)N1CC[C@@]2(CCOC2)C1 96051049 UFFZLQMEFZUPAO-GFCCVEGCSA-N 221.256 1.532 0 40 BDAB Cc1ccnc(N2CCC[C@H]2C(C)(C)O)n1 96486982 IMLTZRQASNZRHY-JTQLQIEISA-N 221.304 1.525 0 40 BDAB C[C@@H](CN(C(=O)C1CC=CC1)C1CC1)C(=O)O 97231906 GFTCMZGLPZPLEF-VIFPVBQESA-N 237.299 1.664 0 40 BDAB CC(C)(c1ncc(N)cn1)C(F)(F)F 606303114 FFYAZFOCZRZFDL-UHFFFAOYSA-N 205.183 1.899 0 40 BDAB CCOC(=O)CNc1ccc(C(=O)O)cc1 3099982 XKROMXNHACRNPA-UHFFFAOYSA-N 223.228 1.360 0 40 BDAB in-vitro CC1(C)[C@H]2CC[C@]1(C)C1=NNC(=S)N[C@H]12 5497207 FCMQBUDYIOJDQG-OKTBNZSVSA-N 223.345 1.645 0 40 BDAB CC(C)=C[C@H]1C=C(C)[C@@H](C)[C@H]2C(=O)NNC(=O)[C@H]12 13468422 AGFYVJCJRQPJIS-WRWGMCAJSA-N 248.326 1.558 0 40 BDAB Cc1ccc(Nc2nc(N)nc(N)c2N)c(C)c1 15884421 AJNPPFODBBFGJV-UHFFFAOYSA-N 244.302 1.584 0 40 BDAB CC(=O)N1CCc2cc(NC(N)=O)ccc21 16139063 PKGLOJBIDRXPNY-UHFFFAOYSA-N 219.244 1.086 0 40 BDAB O=C(c1cccc(Cl)c1)N1CCCNCC1 19679980 GEOVIVQFRVLEID-UHFFFAOYSA-N 238.718 1.776 0 40 BDAB COc1ccc(/C(C)=C\C(=O)O)c(O)c1OC 1758616 XVVFXRDGQQIKHR-SREVYHEPSA-N 238.239 1.897 0 40 BDAB O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O 1690614 ITCBQDSHBFHATN-UHFFFAOYSA-N 233.223 1.496 0 40 BDAB C[C@@H](NC(=O)c1ccccn1)[C@@H]1CCCCN1 521398760 KIIYYEIZGLYRJE-MNOVXSKESA-N 233.315 1.342 0 40 BDAB C[C@@H](Cc1ccccc1)N/C=C1\CC(=O)NC1=O 100091058 AWIISZGNLGRGGZ-LZAIMSLLSA-N 244.294 1.138 0 40 BDAB C[C@H](C(=O)O)c1ccc(S(C)(=O)=O)cc1 40740242 STBCWDXXDFGWBA-ZETCQYMHSA-N 228.269 1.278 0 40 BDAB in-vitro CC(C)(C)NC(=O)CNC(=O)C[C@H]1C=CCC1 21558404 SBTUIYYWDFGLFI-JTQLQIEISA-N 238.331 1.374 0 40 BDAB C[C@@H](C(=O)O)N1CCO[C@H](c2ccsc2)C1 225455443 STMDXYAYYIHUCH-WPRPVWTQSA-N 241.312 1.595 0 40 BDAB CS[C@H](C)C(=O)N1CCOC(C)(C)C1 40525116 WPGJJTJKNANMOF-MRVPVSSYSA-N 217.334 1.375 0 40 BDAB C[C@](N)(C(=O)Nc1cc(F)ccc1O)C1CC1 95996169 OXBPBYBFYDBRIR-GFCCVEGCSA-N 238.262 1.597 0 40 BDAB CS(=O)(=O)N1CCS[C@H]1c1ccccc1 299087 XOBBXLMDAQBFDA-JTQLQIEISA-N 243.353 1.694 0 40 BDAB CSc1cc(C)c(OCC(N)=O)c(CO)c1 16269754 NSASUMPEYIIMMB-UHFFFAOYSA-N 241.312 1.073 0 40 BDAB Cc1ccc(-c2nc(CC(N)=O)no2)cc1 57354734 WSPDLEHHNUEXKX-UHFFFAOYSA-N 217.228 1.073 0 40 BDAB CC1=CC[C@H]2C(=O)N(c3ncccn3)C(=O)[C@H]2C1 305664 TYZQUGZRFPQBJZ-ZJUUUORDSA-N 243.266 1.322 0 40 BDAB O[C@@H]1CCCN(Cc2cc(-c3ccco3)on2)C1 32758401 XAFBGNXUGYVPRL-LLVKDONJSA-N 248.282 1.891 0 40 BDAB CC(C)[C@H](NCc1ccccn1)C(=O)O 21951333 PAGOTMUQCHLDNG-JTQLQIEISA-N 208.261 1.280 0 40 BDAB in-vitro CCOc1ccc(C)cc1S(=O)(=O)N(C)C 77257750 XUEGZZDWYSURGI-UHFFFAOYSA-N 243.328 1.644 0 40 BDAB CCN1C(=O)OC2(CCCCC2)[C@]1(C)O 52474 WNRCYVVANLPQEF-JTQLQIEISA-N 213.277 1.870 0 40 BDAB CC(=O)[C@H]1CC(C(=O)O)=NN1c1ccccc1 47844108 ABTIPMDRAIMXRS-LLVKDONJSA-N 232.239 1.295 0 40 BDAB in-vitro CSCC(=O)NC(=O)N[C@H]1CCCC[C@H]1C 47895696 FBGQMKDSBOEKOF-BDAKNGLRSA-N 244.360 1.754 0 40 BDAB CON(C)C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 25092971 ZFBXHETYUFKFIB-UHFFFAOYSA-N 249.245 1.849 0 40 BDAB CC(C)C[C@@](C)(NC(=O)C1CCC1)C(N)=O 78619444 BFPVLBIFCDTPRN-GFCCVEGCSA-N 226.320 1.193 0 40 BDAB CN(C)C(=O)COc1ccc(C=O)cc1Cl 43488922 WTQUXDVYBHJQSH-UHFFFAOYSA-N 241.674 1.620 0 40 BDAB C[C@@H](CNC(=O)c1c[nH]nn1)c1ccccc1 108284956 KAMUQDDTXCTFMN-VIFPVBQESA-N 230.271 1.338 0 40 BDAB COc1ccc(C)cc1NC(=O)C(=O)O 20185104 IQPQDDXMKLMNQM-UHFFFAOYSA-N 209.201 1.027 0 40 BDAB CC1CCC(N(C)C(=O)Cn2cccn2)CC1 44896952 HEQTVXVWGXWBLH-UHFFFAOYSA-N 235.331 1.920 0 40 BDAB COc1cc(OC)cc([C@H]2C[C@H]2CN)c1 54586910 LGXSZDLANONVOM-JOYOIKCWSA-N 207.273 1.766 0 40 BDAB CNc1ccc(NS(C)(=O)=O)cc1 36287779 NHKZYKCWPVFUPY-UHFFFAOYSA-N 200.263 1.100 0 40 BDAB CCOC(=O)c1cnc2nc(CC)nn2c1C 9926430 ZITMBTKCPPYOAW-UHFFFAOYSA-N 234.259 1.172 0 40 BDAB CCC[C@@](C)(NC(=O)C=C(C)C)C(=O)O 36337363 LBLJUSZQNINDKZ-LLVKDONJSA-N 213.277 1.712 0 40 BDAB CN(CCc1ccncc1)CC[C@@H]1CCCNC1 51919453 XWJOMHZYWXMGLI-HNNXBMFYSA-N 247.386 1.946 0 40 BDAB Cc1cccc(-n2cc(O)c(C(=O)O)n2)c1C 36721584 QFMWQBJTZSBBAN-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB in-vitro O=C(O)CCNC(=O)c1cccc(Cl)c1 11891710 ZMSWPDPVKYKRPB-UHFFFAOYSA-N 227.647 1.545 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)c1ccco1 2763937 QNUUVADXTHYNHG-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB COc1ncccc1NC(=O)c1cnccn1 47553615 LZGNTJWNQKJQHH-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB CCCNC(=O)NCCCN1CCCCCC1 57580591 UMWOZIWYBHSOBZ-UHFFFAOYSA-N 241.379 1.962 0 40 BDAB CCCNC(=O)CNC(=O)CCC1CCCC1 48300523 IDEFBWCHVWGHDD-UHFFFAOYSA-N 240.347 1.599 0 40 BDAB O=C(O)CCCOc1ccc(CO)cc1 13568964 RPOADSNMUHCDAL-UHFFFAOYSA-N 210.229 1.423 0 40 BDAB COC(=O)[C@@H]1Cc2ccc(OC)cc2C1=O 39293768 WRMZEXPQHVTWJA-SNVBAGLBSA-N 220.224 1.223 0 40 BDAB in-vitro O=C(O)[C@@H]1CN(Cc2ccc(F)cc2)CCO1 19686078 KRPARCGMIZYMDT-NSHDSACASA-N 239.246 1.111 0 40 BDAB O=C(O)NC[C@@H](O)c1ccccc1Cl 118871717 LBHQHDWMTSQPKV-MRVPVSSYSA-N 215.636 1.641 0 40 BDAB CCOc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1 4201408 SGBGGGJESAABIS-QMMMGPOBSA-N 237.255 1.288 0 40 BDAB CC[C@H](C)NC(=O)CCC(=O)N[C@@H](C)CC 6120854 OKIKPELUQJLFLB-UWVGGRQHSA-N 228.336 1.596 0 40 BDAB CNC(=O)CCc1nc(-c2ccccc2)no1 4384083 MDEKAENMKLCCIL-UHFFFAOYSA-N 231.255 1.415 0 40 BDAB O=C1C[S@](=O)CN1c1ccc(Cl)cc1 5674409 PNWCTZFTKPBONP-CQSZACIVSA-N 229.688 1.393 0 40 BDAB C[C@@H]1OCC[C@H]1[S@@](=O)Cc1nccs1 179099411 FXNXMKZSDDTYLF-GIHMMQTOSA-N 231.342 1.569 0 40 BDAB COc1ccc2nc(C(C)(C)N)[nH]c2c1 62720067 QBYMXVMLSNEFHZ-UHFFFAOYSA-N 205.261 1.765 0 40 BDAB Cc1nc(NC(=O)NCC(C)(C)O)sc1C 71888432 IMTOJXFDIWLOQS-UHFFFAOYSA-N 243.332 1.652 0 40 BDAB CCc1nsc(NCCc2cncn2C)n1 97373073 PPOSPRFTULDGIV-UHFFFAOYSA-N 237.332 1.489 0 40 BDAB CCc1ncc2c(n1)CC[C@@H](C(=O)O)C2 82378954 RDWFOTPRCCPZDQ-SSDOTTSWSA-N 206.245 1.229 0 40 BDAB CCOC(=O)[C@@H](C)c1c(C)[nH]c(=S)[nH]c1=O 8671264 XJBQOZRPSGZHPV-YFKPBYRVSA-N 242.300 1.408 0 40 BDAB CC(=O)Nc1ccc(CNC2CC2)cc1 8850692 GSVBACKJRSGHHN-UHFFFAOYSA-N 204.273 1.897 0 40 BDAB CC(C)OCc1noc([C@@H]2CCOC2)n1 95396906 ZFOJVCSTLOHZRT-MRVPVSSYSA-N 212.249 1.499 0 40 BDAB O=C(NC1(C(=O)O)CCC1)c1ccsc1 88048603 VADXDJLIHOEIEW-UHFFFAOYSA-N 225.269 1.485 0 40 BDAB O[C@H]1CCCC[C@@H]1CNc1cnccn1 82997432 AERWPHBTZYPZBM-ZJUUUORDSA-N 207.277 1.440 0 40 BDAB N[C@@H](Cc1ccccc1)c1nnc2ccccn12 19516904 OLPQUYDZLAEHKJ-LBPRGKRZSA-N 238.294 1.972 0 40 BDAB O[C@@H]1COc2c(Br)cccc21 84150434 YPXQKMUDRAZXCL-SSDOTTSWSA-N 215.046 1.875 0 40 BDAB O=C(Cc1c[nH]c2ccccc12)N1CCCO1 97083471 LVGXRGANDQLSJN-UHFFFAOYSA-N 230.267 1.874 0 40 BDAB CC1(C)CCN(C(=O)C2=CCCCO2)C1 74158446 BBJXKZCSTXGUAP-UHFFFAOYSA-N 209.289 1.939 0 40 BDAB C[C@@H](NC(=S)NC[C@H]1CCCO1)C1CC1 95957686 INSGXCIYRDAIHV-PSASIEDQSA-N 228.361 1.428 0 40 BDAB NCC1=N[C@@H](N)c2c(sc3c2CCCC3)N1 20018501 IZBCIPAUZYHODG-SNVBAGLBSA-N 236.344 1.367 0 40 BDAB Nc1nc(C(Cl)(Cl)Cl)ns1 3844424 QYNMMVVOSGGXPZ-UHFFFAOYSA-N 218.496 1.947 0 40 BDAB biogenic Clc1cccc2nnc(C3CCNCC3)n12 74376048 MLZQLYRCWXWOPQ-UHFFFAOYSA-N 236.706 1.850 0 40 BDAB Cc1cc(NS(=O)(=O)c2cccnc2)ccn1 79029278 KYHNPMIEZHLGAN-UHFFFAOYSA-N 249.295 1.586 0 40 BDAB Cc1occc1C(=O)N1CCC[C@H](CO)C1 32819012 LWBYOKUTTRKMHX-JTQLQIEISA-N 223.272 1.433 0 40 BDAB C[C@@H](CC(=O)N1CCOCC1)[C@@H]1CCCCN1 72208220 CQIWEMXKIGUBDA-RYUDHWBXSA-N 240.347 1.014 0 40 BDAB CN[C@@H](C(=O)O)c1c(F)cccc1Cl 37181098 DPTRAKXNEKJJNG-MRVPVSSYSA-N 217.627 1.824 0 40 BDAB c1ncc(COC[C@@H]2CCCNC2)s1 72203783 YZYWHQCODWJKGH-SECBINFHSA-N 212.318 1.659 0 40 BDAB CC[C@@H](N)[C@H](C)NC(=O)OC(C)(C)C 72208905 STQXVGTXOOQFKZ-JGVFFNPUSA-N 202.298 1.637 0 40 BDAB COCC(=O)N1CCC[C@@H]1c1nc(C)cs1 72357158 HJPJVTCWVACXKI-SECBINFHSA-N 240.328 1.761 0 40 BDAB CCCc1cc(C(=O)NCc2cc(C)n[nH]2)[nH]n1 72389670 UKQIYUABAVCUPV-UHFFFAOYSA-N 247.302 1.324 0 40 BDAB CNC(=S)Nc1cc(C(=O)O)ccc1Cl 216928544 ZWMSDFZPAWXPEE-UHFFFAOYSA-N 244.703 1.954 0 40 BDAB CCCC[C@@H]1C[C@H](OCCOCC)CN1 217861893 RYGWORIXCFPDHY-NEPJUHHUSA-N 215.337 1.960 0 40 BDAB CCN(Cc1ccccc1OC)C(=O)[C@H](C)N 79420913 ZLDGEZRYPNALTB-JTQLQIEISA-N 236.315 1.391 0 40 BDAB O=C(NC[C@@H](O)c1ccoc1)c1ccco1 75171545 PRGAROJFQUFBLK-SECBINFHSA-N 221.212 1.336 0 40 BDAB S=C(NCc1ccncc1)Nc1ccncc1 225178432 MEPCDELPJSGMFT-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB CNC(=O)c1cc2cccc(Cl)c2oc1=O 226038683 AZBQRYDZJYWWAX-UHFFFAOYSA-N 237.642 1.806 0 40 BDAB OC[C@@H]1CCC[C@H]1NC1CCSCC1 89598008 VRQHIUTVTHDWHE-GXSJLCMTSA-N 215.362 1.633 0 40 BDAB CC(C)c1noc(N(C)[C@H](C)C[S@@](C)=O)n1 225601487 QBOXZJVWKVXKDV-VPTHRUTESA-N 245.348 1.396 0 40 BDAB C[C@H]1CC[C@@H](OC(=O)c2cnn(C)c2)C1 97234696 QQSVSQARESGJCR-WCBMZHEXSA-N 208.261 1.766 0 40 BDAB O=C(NCc1ccc(F)cc1)N1CC(F)C1 335868146 DQCJRUCEVYSEEL-UHFFFAOYSA-N 226.226 1.689 0 40 BDAB Cc1ccc(NC(=S)C(N)=O)cc1Cl 98175502 MJGJDYDOTYXWAZ-UHFFFAOYSA-N 228.704 1.873 0 40 BDAB CN1c2ccc(F)cc2C(=O)N[C@@]12CCCNC2 96516601 HAAKPQPJPXWRGC-ZDUSSCGKSA-N 249.289 1.085 0 40 BDAB COCc1cncc2c1CCN(C(C)=O)C2 96189301 WYCLUCANZSYBGI-UHFFFAOYSA-N 220.272 1.133 0 40 BDAB CCN(C)C(=O)c1cc([C@@H]2CCCN2C)ccn1 257303645 SIAZKJVDSIKGPO-ZDUSSCGKSA-N 247.342 1.940 0 40 BDAB CCOC(=O)c1[nH]c(C=O)c(C(C)=O)c1C 248382 HISIVGZFOPLTBH-UHFFFAOYSA-N 223.228 1.515 0 40 BDAB CC[C@@H](O)COc1ccc([N+](=O)[O-])c(CO)c1 390835799 YOZPGAXPNFHROB-SECBINFHSA-N 241.243 1.237 0 40 BDAB C[C@@]1(OCc2ccccc2)CCS(=O)(=O)C1 575420424 HUGOTRYGTYTJBV-GFCCVEGCSA-N 240.324 1.780 0 40 BDAB Cn1nnnc1-c1ccncc1Br 685938671 YXSOYUCSBYCKII-UHFFFAOYSA-N 240.064 1.035 0 40 BDAB Cc1ccnc(N2CCC[C@H]3CN(C)CC[C@@H]32)n1 89701910 KFZXUQOAMHIKAQ-STQMWFEESA-N 246.358 1.706 0 40 BDAB COC(=O)[C@@H](C)SCc1noc(C2CC2)n1 95427862 PDBVNXRRWTWMTI-ZCFIWIBFSA-N 242.300 1.742 0 40 BDAB CC[C@H](C)[C@H](C)NCCC(=O)N(C)CC 95462638 QLNGLKHGGCZPQR-QWRGUYRKSA-N 214.353 1.879 0 40 BDAB CCc1cc(N[C@H]2CCO[C@@H]2C)n(C)n1 97045749 ZTNZZRUPRLNMBV-SCZZXKLOSA-N 209.293 1.572 0 40 BDAB Cc1cc(C(F)(F)F)n2nc(N)cc2n1 1548918949 VGRDQUDTCXJFLP-UHFFFAOYSA-N 216.166 1.639 0 40 BDAB c1cc2c(c(OCC3=NCCN3)c1)CCCC2 1688451 TURWYUGMMTYDQJ-UHFFFAOYSA-N 230.311 1.946 0 40 BDAB COCCCNC(=O)c1ccccc1F 5320390 JXZRGYPWXJDEAW-UHFFFAOYSA-N 211.236 1.592 0 40 BDAB Nc1cccc(Cn2nc3ccccn3c2=O)c1 19389430 NKKXFXLFJPYPSP-UHFFFAOYSA-N 240.266 1.127 0 40 BDAB CC(C)[C@H](C(=O)O)N1C[C@H](C)O[C@@H](C)C1 11864492 IVUIOODROCAWAT-LPEHRKFASA-N 215.293 1.205 0 40 BDAB CC[C@H]1N[C@@H]1CCOC(=O)c1ccccc1 169804298 XNQACXQKUXBMHZ-VXGBXAGGSA-N 219.284 1.984 0 40 BDAB COCCN(CC(C)C)c1cnccn1 167250416 GUEWHIFEUAOKAI-UHFFFAOYSA-N 209.293 1.585 0 40 BDAB C[C@@H]1C=C(NC(=O)OC(C)(C)C)CN(C)C1 306162135 MOCYRWPDHMHJFD-SECBINFHSA-N 226.320 1.977 0 40 BDAB CCOC(=O)c1cc(C)n(-c2cc(C)n(C)n2)n1 3851842 MOSGQAQNHQBPHQ-UHFFFAOYSA-N 248.286 1.399 0 40 BDAB biogenic Cc1nc([C@H]2CCCN2C(=O)C(C)C)no1 72350767 NAWOQJLSQGJAKL-SECBINFHSA-N 223.276 1.698 0 40 BDAB CC(=O)/N=c1/sc2cc(C)ccc2n1C 3175300 NMOXBGROJUWVKC-VAWYXSNFSA-N 220.297 1.995 0 40 BDAB COC(=O)[C@@H](C)Sc1cc(C)nc(C)n1 40060574 FWTUYBJELZEXJM-SSDOTTSWSA-N 226.301 1.747 0 40 BDAB O=C(O)c1cccc(NCc2ccccn2)n1 51042150 DRJNKLALFZZLBT-UHFFFAOYSA-N 229.239 1.787 0 40 BDAB NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 73318 IAAAAIVRZUVFHS-UHFFFAOYSA-N 248.263 1.053 0 40 BDAB COC(=O)c1c(OC)cc(C)cc1OC 384010 WBINBYCPVTVQIN-UHFFFAOYSA-N 210.229 1.799 0 40 BDAB biogenic O=C(Nc1nncs1)c1ccccc1 892651 RWOUBULBQYRRNL-UHFFFAOYSA-N 205.242 1.790 0 40 BDAB in-vivo CC(C)(Cc1ccccc1)NC1=NCCO1 1639249 APRQMFJISQQHOT-UHFFFAOYSA-N 218.300 1.984 0 40 BDAB COC(=O)c1ncn(C2CCCCC2)c1O 1591598 WRQQMAXFWOYIEH-UHFFFAOYSA-N 224.260 1.881 0 40 BDAB COC(=O)[C@H](C)CNCCc1ccccc1 1677769 KKHGLVXWFXAALZ-LLVKDONJSA-N 221.300 1.628 0 40 BDAB NC(=O)C1(Nc2ccccc2)CCCC1 1683939 AEXAJWVYBKZHIQ-UHFFFAOYSA-N 204.273 1.897 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)OCCO2 23481753 XPECYVKVEMWHCY-KOLCDFICSA-N 247.294 1.730 0 40 BDAB COc1cccc(OC)c1N1CCNCC1 2580783 CAUAGRXHOINATG-UHFFFAOYSA-N 222.288 1.113 0 40 BDAB CCOC(=O)N1C=CC(C)=C[C@H]2CC(=O)N21 6206286 MUPJNKHPWSVXEZ-VIFPVBQESA-N 222.244 1.434 0 40 BDAB CCOC(=O)[C@H]1CCCN(C(=O)C=C(C)C)C1 35153283 JLRHDMCPIOSEOO-NSHDSACASA-N 239.315 1.754 0 40 BDAB CN(C)C[C@H]1[C@@H]2C=C[C@H]([C@H]3C[C@H]23)[C@H]1CN(C)C 104151240 KGVJBOPFTCAGIV-OJVARPOJSA-N 234.387 1.794 0 40 BDAB O=C(O)C1=C[C@@H]([C@@H]2CC=CCC2)n2ncnc2N1 100434819 PJNDTGYDGKLENJ-SCZZXKLOSA-N 246.270 1.570 0 40 BDAB NCCc1ccccc1N1CCOCC1 44396845 BCAHGYXFJZZZDB-UHFFFAOYSA-N 206.289 1.024 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCC2(CC(N(C)C)C2)C1 108524941 HZWNIUGPDMFZAR-KTEZZQQRSA-N 236.359 1.585 0 40 BDAB COc1ccc([C@H](O)[C@@H](C)S(C)(=O)=O)cc1 54930700 OIXQHYPNQWRHLM-LDYMZIIASA-N 244.312 1.162 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@H](C[C@H]1O)C2(C)C 103697816 YAPLRDQFBJRLLP-KBVBSXBZSA-N 211.305 1.262 0 40 BDAB O=C(Nc1ccncc1)c1cnn2cccnc12 45055626 XEPGLGIMYYCMQE-UHFFFAOYSA-N 239.238 1.377 0 40 BDAB Cc1ccc(C(=O)/N=c2/sccn2C)o1 101274447 JLCVSUKKOMLPID-ZHACJKMWSA-N 222.269 1.729 0 40 BDAB CCCn1ccc(NCc2cnn(C)c2)n1 20350905 XPTLMYLKQOGAFD-UHFFFAOYSA-N 219.292 1.639 0 40 BDAB COC(=O)CCS[C@@H](C)CC(=O)OC 36336242 MMMRRMBKJFABNN-ZETCQYMHSA-N 220.290 1.234 0 40 BDAB in-vitro O=C(O)[C@H]1CCCCN1C(=O)CC(F)(F)F 21958264 NDTVKCZKEJYXIQ-ZCFIWIBFSA-N 239.193 1.405 0 40 BDAB N[C@H](CO)Cc1ccc(Br)cc1 20268094 PDIQXFYHTBMZHQ-VIFPVBQESA-N 230.105 1.311 0 40 BDAB O=C1CCN(c2nc3ccccc3o2)CCN1 12934490 VFXAYZOIGRJADV-UHFFFAOYSA-N 231.255 1.154 0 40 BDAB O=C(Nc1ccncc1)c1cnccn1 13208295 LMPJSNOMFBSYHY-UHFFFAOYSA-N 200.201 1.124 0 40 BDAB O=C(O)c1ccnn1CCC(F)(F)F 70914224 LQTIZFMDLWJRNY-UHFFFAOYSA-N 208.139 1.534 0 40 BDAB COc1cccc([C@@H](C)N[C@H](C)C(=O)O)c1 49353638 LSUOBAXKFNQWLJ-RKDXNWHRSA-N 223.272 1.819 0 40 BDAB c1ccc(N2CCN(c3ncccn3)CC2)cc1 4053974 VSIGMDQROHKZKN-UHFFFAOYSA-N 240.310 1.803 0 40 BDAB Cn1ccnc1CSc1nccn2ccnc12 39619198 GLCYFTZHBXJBHG-UHFFFAOYSA-N 245.311 1.755 0 40 BDAB O=C(NCCCO)Nc1ccc(F)cc1Cl 65585106 WJWAGFBSDWEXLO-UHFFFAOYSA-N 246.669 1.983 0 40 BDAB Cc1n[nH]cc1CNC[C@@H](C)Cn1cccn1 65519740 LZDMVNYOQVVNNR-SNVBAGLBSA-N 233.319 1.341 0 40 BDAB COCC(=O)Nc1nnc(C(F)(F)F)s1 4551624 MBWYLNSSVFWSCE-UHFFFAOYSA-N 241.194 1.142 0 40 BDAB Cc1cc(C(=O)NC(C)C)c2c(C)nn(C)c2n1 14898433 LUBQTJKLTPJKPB-UHFFFAOYSA-N 246.314 1.723 0 40 BDAB NCCNCCCC(=O)c1ccccc1 19850361 YPVRJHARGFOWMD-UHFFFAOYSA-N 206.289 1.198 0 40 BDAB CN(C)C=C(C#N)C(=O)c1cccs1 8552681 JQZFGDHPUCKBHT-UHFFFAOYSA-N 206.270 1.900 0 40 BDAB c1cnc(N(C[C@H]2CCOC2)C2CC2)nc1 97145553 WNFLSUAQYGKQBT-SNVBAGLBSA-N 219.288 1.482 0 40 BDAB Cc1noc(Cl)c1CC(=O)N(C)C 98009346 SZKSKNLTDVOATF-UHFFFAOYSA-N 202.641 1.267 0 40 BDAB CN(C)c1nccc(N(C)CC2CC2)n1 95960963 IFLHNQMLZRSDNW-UHFFFAOYSA-N 206.293 1.389 0 40 BDAB CC(=O)Nc1cnccc1SCCCO 95959823 LKQGCMYDZOSSLP-UHFFFAOYSA-N 226.301 1.515 0 40 BDAB C[C@@H]1CC(Sc2nnnn2C)C[C@@H](C)O1 89920191 XRNITIACZWLZOW-RNFRBKRXSA-N 228.321 1.258 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@]12CCCNC2 76675060 ZTYHUAXVYVXWGS-JOYOIKCWSA-N 226.320 1.653 0 40 BDAB COCc1cc(N)n(-c2nc(C)cc(C)n2)n1 26512358 DHAUNRFBIJKVBJ-UHFFFAOYSA-N 233.275 1.008 0 40 BDAB CNc1ncc(CNCc2ccncc2)cn1 62717479 AIISHJOCFOFVGS-UHFFFAOYSA-N 229.287 1.203 0 40 BDAB CC(C)(c1ccccc1)[C@@H]1NC(=O)NC1=O 526059825 PPRUFSHRYITKAW-SECBINFHSA-N 218.256 1.172 0 40 BDAB CCCN1C[C@@H](c2ccc(N)nc2)OC[C@@H]1C 38436286 DFTCYTDJDXZFSK-JQWIXIFHSA-N 235.331 1.836 0 40 BDAB in-vitro CN1C[C@H](C(=O)O)[C@H](c2cccc(F)c2)C1 217665463 NSQXKHFRWPYZGY-QWRGUYRKSA-N 223.247 1.556 0 40 BDAB COC[C@H](C)OC(=O)c1cccc(OC)c1 79102178 LMPSBWRRMHXUOO-VIFPVBQESA-N 224.256 1.887 0 40 BDAB CCC(=O)c1cnc(N2CCN(C)CC2)c(C)c1 72222557 FENMGCANLLFETP-UHFFFAOYSA-N 247.342 1.735 0 40 BDAB CNCCOc1cccc(-c2cncnc2)c1 32565395 PJPZQIOQTWYJHB-UHFFFAOYSA-N 229.283 1.742 0 40 BDAB Cc1cc(CCC(N)=O)cc([C@@H]2CCCN2C)n1 72382828 HTHFSNMDEZNMCC-ZDUSSCGKSA-N 247.342 1.575 0 40 BDAB COC(=O)C[C@@H](CC(=O)O)C(F)(F)F 72207356 AVESNRCETLJXIG-SCSAIBSYSA-N 214.139 1.203 0 40 BDAB O=CN1CCC[C@@H]1c1cccnc1N1CCCC1 72215970 VCXVYGCFGDPJBU-CYBMUJFWSA-N 245.326 1.975 0 40 BDAB CN(C)[C@@H](C(=O)O)c1cc(F)ccc1F 37357518 VTLIRWUJOTYOIZ-SECBINFHSA-N 215.199 1.652 0 40 BDAB C[C@H]1CCCCN1C(=O)CCn1ccnn1 32908088 NSFNNFKSDAERNW-JTQLQIEISA-N 222.292 1.069 0 40 BDAB Cn1cc(C(=O)O)nc1-c1ccccn1 219989013 HUMPKAUXWNAQRU-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB Cc1cc(N)c(-n2cnnc2)cc1Cl 70461697 CIIOTBADUHCDIK-UHFFFAOYSA-N 208.652 1.811 0 40 BDAB COCCN1CCO[C@H](c2ccc(F)cc2)C1 44736715 VRGRAVNXQXAKIN-ZDUSSCGKSA-N 239.290 1.845 0 40 BDAB O=C(Cc1ccc(F)cc1)NCC1(CO)CC1 49461732 UXXUHKIDIFHGJC-UHFFFAOYSA-N 237.274 1.257 0 40 BDAB CCOc1ccc(C(=O)C(=O)OC)cc1 49814169 PKRAEDHYHXDEBD-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB Cc1nc(SC(C)C)ncc1C(=O)O 49468411 GWHLCNYUEAMRMQ-UHFFFAOYSA-N 212.274 1.984 0 40 BDAB Nc1cccc(-c2ccc(C(=O)O)c(N)n2)c1 226104730 QWGFVYDRYQVLNE-UHFFFAOYSA-N 229.239 1.611 0 40 BDAB CCS(=O)(=O)CC(=O)c1cccc(F)c1 81907209 GWIMJXAJVOCXIH-UHFFFAOYSA-N 230.260 1.443 0 40 BDAB N=c1[nH]n(-c2ccc(Cl)cn2)cc1C(=O)O 1857533474 WVGHWXNUHGWLRV-UHFFFAOYSA-N 238.634 1.031 0 40 BDAB Cc1cc(C)c(N)c(NCCC(=O)O)c1 223776291 ODKHSZVQGODPCT-UHFFFAOYSA-N 208.261 1.772 0 40 BDAB O=C(O)Cc1c(O)cnn1-c1ccccc1 225770188 ZYKCKFBUWXYSLM-UHFFFAOYSA-N 218.212 1.205 0 40 BDAB C[C@]1(O)CCN(C(=O)OCc2ccccc2)C1 82046718 NNPKZONNGQHEFW-ZDUSSCGKSA-N 235.283 1.780 0 40 BDAB Nc1ccc(I)c(CO)c1 199524055 PLJBZMOGLDYRKV-UHFFFAOYSA-N 249.051 1.366 0 40 BDAB NCc1ccnc(I)c1 228962168 QHHAZAGCYQBBAW-UHFFFAOYSA-N 234.040 1.145 0 40 BDAB CCN1CCN(Cc2cccc(C(=O)O)c2)C1=O 96517276 QJDSLFAVQZNFJQ-UHFFFAOYSA-N 248.282 1.642 0 40 BDAB O=C(Nc1ccccn1)c1cnn2c1OCCC2 90583822 KOFZESPDWPMEHZ-UHFFFAOYSA-N 244.254 1.313 0 40 BDAB Cn1c(CO)nc2ccc(Br)cc21 95883702 GUVVIXRQUZWJQY-UHFFFAOYSA-N 241.088 1.828 0 40 BDAB Cc1cc(C(=O)N(C)CC(F)(F)F)[nH]n1 97375986 XDBGCWFLCKXGTD-UHFFFAOYSA-N 221.182 1.352 0 40 BDAB CCn1c(C)nnc1N1CCSCC1 336024075 CHVQYGHQPNCVKU-UHFFFAOYSA-N 212.322 1.160 0 40 BDAB CC1(COCC[C@@H]2CCCCN2)COC1 95095629 GLDXBLBMAAIICI-NSHDSACASA-N 213.321 1.572 0 40 BDAB COc1ccc(Cn2cncn2)c(Cl)c1 98019002 PFSTZWZOSJGLKK-UHFFFAOYSA-N 223.663 1.988 0 40 BDAB c1cncc(N[C@@H]2CO[C@]3(CCCNC3)C2)c1 96222816 UABSRGDCVKHCIB-QWHCGFSZSA-N 233.315 1.405 0 40 BDAB CCn1ncc(CNc2cn(C)nc2C)c1F 256053051 PUCIZJVZGCFNPZ-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB CCOC(=O)C(C)(C)[C@H](O)C(C)(C)C 52257421 IDGMXZDBBYJRPU-MRVPVSSYSA-N 202.294 1.983 0 40 BDAB CCC(CC)[C@H](CN)N1CCOCC1 22921543 JUMTWIVSFPSIQO-NSHDSACASA-N 200.326 1.082 0 40 BDAB in-vitro FC1(F)CN[C@@H](c2noc(C(F)(F)F)n2)C1 585146132 PZNSONNROPHYCZ-GSVOUGTGSA-N 243.135 1.758 0 40 BDAB CC(C)[C@H](CNS(C)(=O)=O)c1ccccc1 30377870 HOSUIBHRIZEXEL-LBPRGKRZSA-N 241.356 1.975 0 40 BDAB Cc1cc(C)cc(CN2CCN(CCO)CC2)c1 40465774 JEODXZNVDINSFE-UHFFFAOYSA-N 248.370 1.413 0 40 BDAB C=CC(=O)NCCCNC(=O)OC(C)(C)C 38254552 BFUTXHHXBZTGDL-UHFFFAOYSA-N 228.292 1.203 0 40 BDAB Cc1ccc([C@H](N)[C@H](O)C2CC2)cc1F 95816966 YHKHHRXILMHBRN-NWDGAFQWSA-N 209.264 1.905 0 40 BDAB O=C(O)c1ccc(O)cc1OC(F)(F)F 96028842 ZANWUIYWWRDBJW-UHFFFAOYSA-N 222.118 1.989 0 40 BDAB Cc1cc(N)n(-c2ccccc2C(=O)O)n1 80546 WJJZUIGBRUXITD-UHFFFAOYSA-N 217.228 1.461 0 40 BDAB in-vitro CC(C)(C)OC(=O)Nc1cn(CCF)nc1N 1548918587 AOJVWBCUTFARKD-UHFFFAOYSA-N 244.270 1.782 0 40 BDAB Cn1ncc2cc(-c3cc(N)[nH]n3)ccc21 257992189 GJIXXVQPECUSQB-UHFFFAOYSA-N 213.244 1.546 0 40 BDAB CCCCN(CC)C(=O)n1cc[n+](C)c1 32628713 RQJALKLGGBTLQT-UHFFFAOYSA-N 210.301 1.403 0 40 BDAB in-vitro O=C(O)c1ccc(O)cc1Br 34368568 POGXJMWDTFROTM-UHFFFAOYSA-N 217.018 1.853 0 40 BDAB in-vitro CC1(C)[C]2CC[C@@]13CS(=O)(=O)N=C3C2 1560411646 DPMYOTUTOHOBJU-JTQLQIEISA-N 212.294 1.555 0 40 BDAB O=C(O)CC[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5179296 WTOAIPITSVSPIO-JIOCBJNQSA-N 210.229 1.374 0 40 BDAB O=C(O)Cc1ccc(CC(=O)O)s1 5945407 UBLJLZOEBQQNKQ-UHFFFAOYSA-N 200.215 1.002 0 40 BDAB Nc1ccc2c(c1)N(C(=O)c1cccnc1)CC2 11847739 NSENSEDNDCLNHE-UHFFFAOYSA-N 239.278 1.867 0 40 BDAB C[C@@H](C(=O)O)n1cc(N)c(C(F)(F)F)n1 12357632 UVRYYASDOMPGLU-VKHMYHEASA-N 223.154 1.130 0 40 BDAB COCN(CCc1ccccc1)CCN(C)C 19364647 QRGDQTTZGABTTL-UHFFFAOYSA-N 236.359 1.697 0 40 BDAB CCCCCNS(=O)(=O)c1cccc(N)c1 19398274 QGDZJCTUVQFSHB-UHFFFAOYSA-N 242.344 1.737 0 40 BDAB Nc1nc(-c2cc3c(s2)CCCC3)n[nH]1 19835246 VYRPABGBAPJYDS-UHFFFAOYSA-N 220.301 1.994 0 40 BDAB CCCC(=O)N1CCCC[C@H]1c1ccnc(N)n1 205700173 NJFZDPPFBIVZQL-NSHDSACASA-N 248.330 1.913 0 40 BDAB N[C@]12CCN(Cc3ccccc3)C[C@@H]1C2 101274004 QSJGZIHOPCJDNN-STQMWFEESA-N 202.301 1.610 0 40 BDAB COc1cc(/C=C/C(=O)O)cc2c1OCO2 2504995 TWUVAPFWYKZLOT-NSCUHMNNSA-N 222.196 1.522 0 40 BDAB in-vitro OC[C@@H]1c2ccccc2CCN1[C@@H]1CCOC1 95442094 JXIGOEAJPYWIOG-TZMCWYRMSA-N 233.311 1.367 0 40 BDAB CCOC(=O)CCC(=O)NCc1ccsc1 38586152 ACJYJEOAOGITKB-UHFFFAOYSA-N 241.312 1.708 0 40 BDAB CCCCC(=O)Nc1nnc(-c2ccno2)o1 21001095 ZRWGOAVZYQNFLV-UHFFFAOYSA-N 236.231 1.853 0 40 BDAB CC[C@@H](C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 10120476 WMPANUWJMFSCAC-UTLUCORTSA-N 227.304 1.792 0 40 BDAB C=CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)OC 36825343 HWNLSGPOYGTYNK-GFCCVEGCSA-N 245.278 1.299 0 40 BDAB Cc1cccc(NC(=O)c2ccc(=O)oc2)n1 510437 JFCHFKIQMBKCKW-UHFFFAOYSA-N 230.223 1.596 0 40 BDAB O=C(O)[C@H]1CCN(Cc2cccc(F)c2)C1 20357916 UWKBXDCMKAXKNE-JTQLQIEISA-N 223.247 1.732 0 40 BDAB O=C(O)CCC(=O)[C@H]1COc2ccccc2O1 518897 NONVECXGZXUMCC-LLVKDONJSA-N 236.223 1.260 0 40 BDAB biogenic CC1=NN(C(=O)/C=C/C(=O)O)[C@@H](c2ccco2)C1 529644 LECZORFHRYQZHD-XNPJLODASA-N 248.238 1.570 0 40 BDAB CN[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 53204609 VNPQDMOAZXOFDM-SNVBAGLBSA-N 236.319 1.131 0 40 BDAB in-vitro CC(C)c1cc(-c2nnc(S)o2)[nH]n1 22503907 PUXZHBZBLOEQGW-UHFFFAOYSA-N 210.262 1.872 0 40 BDAB O=C(O)CCNC(=O)[C@H]1CCOc2ccccc21 104198831 MQRVKIVEEJCXHJ-JTQLQIEISA-N 249.266 1.144 0 40 BDAB COc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1 256652 ANNYQLWWOKDEJI-QPUJVOFHSA-N 234.255 1.548 0 40 BDAB O=C(CCc1cccnc1)NCc1ccccn1 47836326 SKTVEMXJBDZPGI-UHFFFAOYSA-N 241.294 1.726 0 40 BDAB CC(=O)OCCOC(=O)Nc1ccccc1 1673154 TWJSYGYUQYXCCA-UHFFFAOYSA-N 223.228 1.798 0 40 BDAB Cc1cc2c(=S)nc(N)nc-2[nH]c1C 1682025 MTTGLZMDGVGHGH-UHFFFAOYSA-N 206.274 1.838 0 40 BDAB CCC[C@H](C)[C@@H](S[C@@H](CC)C(N)=O)C(=O)O 4897555 ACINIZXVPAZHST-XHNCKOQMSA-N 247.360 1.873 0 40 BDAB CCCNC(=O)c1cc(Br)c[nH]1 35180437 JUSYFGWLSOQJGQ-UHFFFAOYSA-N 231.093 1.917 0 40 BDAB CC/C=C(\C)C(=O)N1CCC(CC(N)=O)CC1 49396522 ANMJBQKPNKTKPF-ONNFQVAWSA-N 238.331 1.457 0 40 BDAB O=C(CCc1ccccc1)Nc1nc[nH]n1 4289823 HWPXCAUZCUIEFE-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB COC(=O)[C@@H]1C[C@H](Oc2cc(C)ccc2C)CN1 19735825 QELDRLMHNMFAPW-RYUDHWBXSA-N 249.310 1.586 0 40 BDAB CCCNC(=O)[C@@H]1COc2ccccc2O1 4574875 ZEZQBOIAJDNFJL-NSHDSACASA-N 221.256 1.353 0 40 BDAB CN(C)N/C=C1/C(=O)N(C)c2ccccc21 4859721 SSWXLTRZEDBBGC-CSKARUKUSA-N 217.272 1.070 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc2c(c1)CCC2 5938660 OTINLFKTPMNKBK-UHFFFAOYSA-N 246.310 1.640 0 40 BDAB CCN(CCO)c1nccc(C(F)(F)F)n1 71893772 SIVBDGSFNNFJPY-UHFFFAOYSA-N 235.209 1.314 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCN1 67799597 GVKPEPXTGGJRQV-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB NC[C@H]1CC(c2ccc3c(c2)CCO3)=NO1 69978323 UHZZZORGKUJRQY-SNVBAGLBSA-N 218.256 1.073 0 40 BDAB Cc1cccc(Nc2nncc(O)n2)c1C 8914701 BHUCSPZWDHPKPK-UHFFFAOYSA-N 216.244 1.938 0 40 BDAB Fc1ccc(CNn2cnnc2)cc1F 85347801 KZCPXSWNJBRXAE-UHFFFAOYSA-N 210.187 1.300 0 40 BDAB CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1 72255788 XMHYGEJNGQAOKU-UHFFFAOYSA-N 242.319 1.476 0 40 BDAB CC(C)[C@H](N)C(=S)N1CCSC1 72228932 XJDKPOOQARPAEN-ZETCQYMHSA-N 204.364 1.303 0 40 BDAB O=C(O)c1csc(C(=O)C(F)(F)F)n1 75855116 QAQVJFXFLWWYHH-UHFFFAOYSA-N 225.147 1.586 0 40 BDAB O=C(NC[C@@H](O)C1CCCCC1)C1CC1 69496834 YWCSYMAIWSGUOZ-LLVKDONJSA-N 211.305 1.454 0 40 BDAB O=C(O)[C@H]1C[C@@H](C(F)(F)F)Cn2ccnc21 521401270 ISEMOGUSFGHRTP-RITPCOANSA-N 234.177 1.634 0 40 BDAB CC(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1 8736716 QNEAPPXNLDXRQJ-ZDUSSCGKSA-N 246.310 1.171 0 40 BDAB C[C@@H](c1nccs1)N(C)CC(=O)O 74213564 QBEAPTYHLGDRRH-LURJTMIESA-N 200.263 1.221 0 40 BDAB Cc1cc(N(C)C)cc([C@H]2CCNC2)n1 72344149 YZRTWIHHRFIRLC-JTQLQIEISA-N 205.305 1.533 0 40 BDAB Cc1cc(C=O)cnc1N1CCN(C(C)C)CC1 72222653 GBZBBNWIGFKNNU-UHFFFAOYSA-N 247.342 1.733 0 40 BDAB CC[C@@H](C)N(CC(=O)OC)Cc1nnc(C)o1 225629462 JRBNQEYXXIKRRX-MRVPVSSYSA-N 241.291 1.152 0 40 BDAB CC(C)N1CC[C@@H](CO)N(C)c2ncccc2C1 225492952 KEZURXRXESIDMO-ZDUSSCGKSA-N 249.358 1.493 0 40 BDAB biogenic,in-vitro CCSCc1ccnc(NS(C)(=O)=O)c1 130227463 CIRRKLNSCWLBJK-UHFFFAOYSA-N 246.357 1.706 0 40 BDAB CC(=O)N1CCN(c2nc3ccccc3[nH]2)CC1 41602273 BGOSPTJRKOPQON-UHFFFAOYSA-N 244.298 1.231 0 40 BDAB Cc1nc2c(NC[C@H]3CCCO3)ncnc2[nH]1 40714291 OQQCAJXCPICUFS-MRVPVSSYSA-N 233.275 1.252 0 40 BDAB CN1C(=O)N(CC[C@H]2CCOC2)C(=O)C1(C)C 335280284 JEYBQSAPQYATMG-VIFPVBQESA-N 240.303 1.086 0 40 BDAB CNc1cc(I)ccn1 90413713 AXYBDGVHWUMDFX-UHFFFAOYSA-N 234.040 1.728 0 40 BDAB O=C1O[C@@]2(CCNC2)CN1c1ccccc1 140853437 AEEZWDXGGCTFOH-GFCCVEGCSA-N 218.256 1.375 0 40 BDAB O=C(Cc1cccc(F)c1)N1C[C@H]2COC[C@@H]2C1 96054932 PDBRZABNOMGOOJ-RYUDHWBXSA-N 249.285 1.473 0 40 BDAB COc1ccc(CCOC(C)=O)c(OC)c1 95730026 KFMCNMHXIUIFEX-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB Cc1cc(CN(C)[C@@H]2CCCC[C@H]2O)no1 253624864 WFFXKCVIWUDEFB-VXGBXAGGSA-N 224.304 1.718 0 40 BDAB CC(C)C[C@@H](CO)N(C)C(=O)c1ccsn1 294950285 IZLVQIAYAOVKNJ-VIFPVBQESA-N 242.344 1.622 0 40 BDAB Cn1c(=O)c2c(F)cccc2n(CC2CC2)c1=O 826625674 PNVYVWLDNZGPBX-UHFFFAOYSA-N 248.257 1.249 0 40 BDAB O=C(O)[C@@H]1C[C@H](Cc2ccccc2)CCN1 74079745 NNFRPINCKNGGAJ-RYUDHWBXSA-N 219.284 1.682 0 40 BDAB Cc1ccc(C[C@H](N)CC(=O)O)c(C)c1 74471484 CQNIDAOAIIXDIC-NSHDSACASA-N 207.273 1.648 0 40 BDAB O=C(O)c1cc2c(F)cccc2oc1=O 75882825 XXSZUCKRTSSTRT-UHFFFAOYSA-N 208.144 1.630 0 40 BDAB O=C1NCCc2oc(Br)cc21 76645317 ZHDCPLRPOVIAHF-UHFFFAOYSA-N 216.034 1.328 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)CCOC(C)C)nc1 78253413 GMEUUGFWRCAAPZ-UHFFFAOYSA-N 243.328 1.589 0 40 BDAB C[C@H]1CN(C(=O)c2ccc(CN)cc2)CCCO1 61914714 CIHROKPWNVOFHB-NSHDSACASA-N 248.326 1.396 0 40 BDAB C[C@H](NC(=O)c1ccc[nH]c1=O)c1ccncc1 40050763 CCCNFJYBJBTKEQ-VIFPVBQESA-N 243.266 1.261 0 40 BDAB CCONC(=O)[C@H](C)Oc1ccc(OC)cc1 40039483 MTKJWPFALIRZSF-VIFPVBQESA-N 239.271 1.530 0 40 BDAB CCCNC(=O)[C@H](C)Sc1nccc(C)n1 78879565 KLIHYMONSLVFER-VIFPVBQESA-N 239.344 1.792 0 40 BDAB COc1ccc(CN[C@@H](C)[C@H]2CCCO2)cn1 97108705 XXELWBUAQCNPNZ-CMPLNLGQSA-N 236.315 1.747 0 40 BDAB COC[C@@H](C)SCc1nnc(C)o1 96467875 MBVRROIEKNJTSH-ZCFIWIBFSA-N 202.279 1.646 0 40 BDAB C[C@H]1C[C@H]1C(=O)N(CC(=O)O)C1CCCCC1 97018096 UVMQIMPURICGNG-GXSJLCMTSA-N 239.315 1.888 0 40 BDAB CCc1cccc(C)c1NC(=S)NN 259210 KWYFZSLHEZWKHW-UHFFFAOYSA-N 209.318 1.718 0 40 BDAB in-vitro CCOC(=O)CCc1c(C)[nH]c(C=O)c1C 1420538 NECQDWYVPWLBTM-UHFFFAOYSA-N 223.272 1.940 0 40 BDAB CCN(CC)C[C@H](O)CNCc1ccccc1 1671769 QLBMXOZPLHPOAQ-CQSZACIVSA-N 236.359 1.479 0 40 BDAB COc1nccn(-c2cc(C)ccc2C)c1=O 1888854052 DRVHWECXUHQXLG-UHFFFAOYSA-N 230.267 1.858 0 40 BDAB Cc1noc(-c2cccn3cnnc23)n1 1888881778 REJSDARRALBIMA-UHFFFAOYSA-N 201.189 1.088 0 40 BDAB Cc1cnn(CC2CN(c3ccnc(C)n3)C2)c1 1889078544 WVUQSPIWQJBMOD-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB O=C(O)C[C@H]1CS(=O)(=O)c2ccccc21 35688524 SKXBVWGGQFGPID-ZETCQYMHSA-N 226.253 1.032 0 40 BDAB in-vitro Cc1noc(C)c1[C@H]1CCCN1CCC(=O)O 12398689 WJSVBFNPSIRJKH-SNVBAGLBSA-N 238.287 1.903 0 40 BDAB CSc1cccc(NC(=O)Cn2cnnn2)c1 12825534 KHVXJQFOMLHSJB-UHFFFAOYSA-N 249.299 1.034 0 40 BDAB Cc1n[nH]c2c(Cc3ccco3)nnc(O)c12 17107075 LSGXCRQTPYTGGT-UHFFFAOYSA-N 230.227 1.551 0 40 BDAB CC(=O)N1[C@H]2CC[C@@H]1Cc1nc(C)ncc12 19287464 OCNFKJPUKPVLRK-SKDRFNHKSA-N 217.272 1.393 0 40 BDAB O=C(NCCCO)c1ccc(F)c(F)c1 19780798 WDBIDNOSSXDTIQ-UHFFFAOYSA-N 215.199 1.077 0 40 BDAB Sc1nnc(-c2n[nH]c3ccccc23)o1 5647397 WWLSBNBFBDEOTG-UHFFFAOYSA-N 218.241 1.902 0 40 BDAB C[C@H]1C[C@@H](C)CN([C@@H]2CCCCNC2=O)C1 10035758 KDTSCLRFQHVKFR-GRYCIOLGSA-N 224.348 1.633 0 40 BDAB O=c1cc(Cl)[nH]c(=O)n1C1CCCCC1 72206735 NKVKETRQSFONJI-UHFFFAOYSA-N 228.679 1.695 0 40 BDAB Cc1ccc(C(=O)O)cc1NC(=O)/C=C\C(=O)O 36720483 GDFJRRCRYWMLBN-PLNGDYQASA-N 249.222 1.273 0 40 BDAB CSc1nc2c(F)cccc2c(=O)n1C 1565522833 SLBNZNJGTZNQQR-UHFFFAOYSA-N 224.260 1.795 0 40 BDAB Cn1ccnc1Sc1nccn2nccc12 1565520039 DYXYUKOWDHZQTJ-UHFFFAOYSA-N 231.284 1.614 0 40 BDAB CC(=O)N(C)c1ccc(N2C(=O)C=CC2=O)cc1 317808 AUTSCCFGLNEFQJ-UHFFFAOYSA-N 244.250 1.099 0 40 BDAB C[C@@]1(C(=O)C2=NNC[C@H]2c2ccc(F)cc2)CO1 5296931 HQMBPIIEHREQTQ-GWCFXTLKSA-N 248.257 1.227 0 40 BDAB COC[C@H](C)NC(=O)c1sccc1C 40161029 FEFGCKKLPDGWPL-QMMMGPOBSA-N 213.302 1.821 0 40 BDAB CC(C)(C)NC(=O)Cc1cccc(N)c1 20155016 YLPWUALNGXXHNM-UHFFFAOYSA-N 206.289 1.726 0 40 BDAB CS(=O)(=O)NCCCOc1ccccc1F 32442911 HWNACTVTOPMNIS-UHFFFAOYSA-N 247.291 1.144 0 40 BDAB CCn1c(C)cc(C(=O)N2CCOCC2)c1C 32850686 QDEUEDIBCPFBDB-UHFFFAOYSA-N 236.315 1.597 0 40 BDAB COc1ccc([C@@H](CN)OC)cc1OC 33505806 CFEHWNSMGUKJEU-LLVKDONJSA-N 211.261 1.350 0 40 BDAB COc1ccnc(N(C)Cc2c(C)noc2C)n1 42098616 AANYNYYTPTXEDW-UHFFFAOYSA-N 248.286 1.726 0 40 BDAB NNc1ccc(-c2ccc(NN)cc2)cc1 155447 SXEHKFHPFVVDIR-UHFFFAOYSA-N 214.272 1.925 0 40 BDAB COC(=O)c1ccc(CN)c(Br)c1 77020729 PQHVNMAJMLQYLJ-UHFFFAOYSA-N 244.088 1.694 0 40 BDAB in-vitro OC[C@H]1CCCN1CCc1cccs1 69811714 SIKNWAPLPNBUDM-SNVBAGLBSA-N 211.330 1.747 0 40 BDAB CONC(=O)CCOc1cccc(Cl)c1 42404778 KWBFPMRVIXQEJO-UHFFFAOYSA-N 229.663 1.787 0 40 BDAB O[C@H](C[C@H]1COCCN1)c1ccccc1 78210665 OTPGHSWEBWKQDP-NWDGAFQWSA-N 207.273 1.099 0 40 BDAB in-vitro c1cc(NCc2cc[nH]n2)c2c(c1)OCCO2 78975383 PTGLBGNXJCPIMT-UHFFFAOYSA-N 231.255 1.793 0 40 BDAB C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)O 1593632 IUIOTBJLMRNYRJ-QMMMGPOBSA-N 244.250 1.438 0 40 BDAB CC(=O)O[C@@H](C[C@@H](C)OC(C)=O)C(C)C 1730622 IFAVUVNJKSPMMP-KCJUWKMLSA-N 216.277 1.916 0 40 BDAB CCOCCC(=O)OCC[C@H](C)OC 2042334 RSTAAVAGFMHTMS-VIFPVBQESA-N 204.266 1.381 0 40 BDAB COc1ccc([C@H](N)CC(=O)O)cc1F 2586149 TTWXECSIGNXDRX-MRVPVSSYSA-N 213.208 1.309 0 40 BDAB Cc1cc([C@H](N)CC(=O)O)cc(C)c1O 2586168 KGWOMQVMJXBGRZ-SECBINFHSA-N 209.245 1.484 0 40 BDAB CCCCCN(C)c1ncnc2[nH]ncc12 4430293 DUAJKSURANBBJJ-UHFFFAOYSA-N 219.292 1.979 0 40 BDAB Cn1c(-c2nonc2N)nc2cccc(Cl)c21 55163435 XCVREIUAKNITGS-UHFFFAOYSA-N 249.661 1.859 0 40 BDAB CCN1C(=O)N/C(=C/c2ccoc2)C1=O 6951897 IKVDHUNZLBQAQU-VMPITWQZSA-N 206.201 1.192 0 40 BDAB CC(C)CNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 8268599 LWCRTDOJVZQSOO-WDEREUQCSA-N 240.347 1.454 0 40 BDAB C[C@H](CCSCCO)SCCO 8579779 IMUKMTAMDNNXIV-MRVPVSSYSA-N 210.364 1.216 0 40 BDAB Cc1cc(CN(C)C(=S)NC2CC2)no1 44136800 VWHNJPRUVPYTGR-UHFFFAOYSA-N 225.317 1.452 0 40 BDAB CCN(CCO)C(=O)Nc1ccc(C)cc1 37862567 LWCKAALUPCLQGB-UHFFFAOYSA-N 222.288 1.841 0 40 BDAB Cn1cnnc1COc1ccc(F)cc1F 309336626 VPDLEPOTYGKLGW-UHFFFAOYSA-N 225.198 1.672 0 40 BDAB O=C1[C@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)N1c1nccs1 101712571 BJRMROHFZNCHNQ-BGZDPUMWSA-N 248.307 1.679 0 40 BDAB C[C@H](C(=O)O)N(C)CCOc1ccccc1F 54070659 VDIMEVGNZWBWKS-SECBINFHSA-N 241.262 1.609 0 40 BDAB O=C(Nc1ccc(-n2ccnc2)nc1)C1CC1 28093211 DIUNKTBBBODXRC-UHFFFAOYSA-N 228.255 1.616 0 40 BDAB CC[C@](NC(C)=O)(C(=O)O)c1ccccc1 59138770 OMIBQLAHWCNOAZ-GFCCVEGCSA-N 221.256 1.513 0 40 BDAB CCc1cc(C(=O)NCc2cccnc2)[nH]n1 28835329 BQNNPFXZIUTXHX-UHFFFAOYSA-N 230.271 1.297 0 40 BDAB CC1CCN(C(=S)SCC(=O)O)CC1 3440567 FYAKCSHLBGKNDW-UHFFFAOYSA-N 233.358 1.821 0 40 BDAB Cc1ccccc1CN1CCC[C@H]1CO 11727379 NAZBPAZVTWCPGW-ZDUSSCGKSA-N 205.301 1.952 0 40 BDAB Cn1cc(CCNC(=O)Nc2ccccn2)cn1 46993977 VUQMLDIOHBPSLS-UHFFFAOYSA-N 245.286 1.179 0 40 BDAB O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)c1ccc(F)cc1 13400551 GDVQTWSMSQVCRX-IEBDPFPHSA-N 249.241 1.371 0 40 BDAB O=C(N[C@@H]1CCc2c(F)cccc21)c1cc[nH]n1 49319232 FZJGHTNWVJAXNC-LLVKDONJSA-N 245.257 1.966 0 40 BDAB CCOCCCNC(=O)c1cnn(CC)c1C 28575915 FCOHHIBMNGDPHA-UHFFFAOYSA-N 239.319 1.368 0 40 BDAB Cc1ccc(S(=O)(=O)N(C)C)cc1C 13949021 KWSRCUPBRQBEMJ-UHFFFAOYSA-N 213.302 1.554 0 40 BDAB CCOC(=O)CSC(=S)NC1CC1 6463484 WXNZYDRHVULIBK-UHFFFAOYSA-N 219.331 1.320 0 40 BDAB CSc1nccn1CC(=O)NC(C)(C)C 95416220 HWBOABWYNXHUQL-UHFFFAOYSA-N 227.333 1.520 0 40 BDAB CCCCNC(=O)N[C@@H]1C=C[C@H](CO)C1 81468619 GWICHSAQOZKWJD-VHSXEESVSA-N 212.293 1.023 0 40 BDAB Cc1nnnn1CCCc1ccccc1 95412846 NSXOSXRCKRDCHL-UHFFFAOYSA-N 202.261 1.614 0 40 BDAB CCn1ccnc1CN[C@@H](C)[C@@H](C)n1cccn1 71882019 UHVYLMDTSSZQQK-NWDGAFQWSA-N 247.346 1.839 0 40 BDAB CCc1noc(CN2CCO[C@H](CC)C2)n1 69452778 HOFNHOBMRKCSND-SECBINFHSA-N 225.292 1.243 0 40 BDAB C[C@@H](C[C@H](O)c1ccco1)NCc1ncc[nH]1 95448845 XUHKVBLMBKXSIK-UWVGGRQHSA-N 235.287 1.605 0 40 BDAB CCN(Cc1ccccn1)S(=O)(=O)CC 84020476 QVYZGTFHGHSIMU-UHFFFAOYSA-N 228.317 1.253 0 40 BDAB COCc1noc(COc2cccnc2C)n1 97082621 XDEICNJIJAJVFV-UHFFFAOYSA-N 235.243 1.498 0 40 BDAB Cc1cc(C(=O)O)cnc1Br 72221909 CUYJCEDJAWSYJG-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB in-vitro CCCNC(=O)CS[C@@H]1CCO[C@H]1C 95974143 WLAMYKLHEWIMBN-DTWKUNHWSA-N 217.334 1.423 0 40 BDAB Cc1ccc2c(OCC(N)=O)cccc2n1 95939931 SPFIKVGKTNNHDE-UHFFFAOYSA-N 216.240 1.407 0 40 BDAB CC(C)(C)CC(=O)N1CCN2CCC[C@H]2C1 27932820 FGEUUJJXRYGHFB-NSHDSACASA-N 224.348 1.729 0 40 BDAB Cc1nonc1OCCc1ccccc1 408720941 BQNKEOXSNOHDNA-UHFFFAOYSA-N 204.229 2.000 0 40 BDAB COC(=O)c1ccc2c(c1)[C@@]1(CCC2)CCN1 306145388 CYZRVWBRMOEOLR-CQSZACIVSA-N 231.295 1.998 0 40 BDAB O=C1CC[C@]2(O1)OC(=O)c1ccccc12 2491444 ZKEVGLUAKGKGMO-NSHDSACASA-N 204.181 1.347 0 40 BDAB biogenic,in-vitro O=C(NCCc1ccccc1)c1c[nH]ccc1=O 22073323 KICIEOPSDGUBIL-UHFFFAOYSA-N 242.278 1.347 0 40 BDAB CCN(C)Cc1cc(O[C@@H]2CCNC2)ccn1 1535202641 SCQCBROBTDABSA-CYBMUJFWSA-N 235.331 1.274 0 40 BDAB CCSc1ccccc1C(=O)n1cnnc1N 38830357 BNTJNGWVNOLMGK-UHFFFAOYSA-N 248.311 1.661 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)CC1CCNCC1 71186783 BGPALDULXGNAOL-SNVBAGLBSA-N 228.336 1.045 0 40 BDAB CCCC1CCC2(CC1)NC(CO)(CO)CO2 49593279 GCWWRIZFGNIGBG-UHFFFAOYSA-N 243.347 1.016 0 40 BDAB N=C(N)c1cc(F)cc(Br)c1 84193959 IJKHLIXVCAHONE-UHFFFAOYSA-N 217.041 1.872 0 40 BDAB CC(C)C(=O)Nc1cc(N)ccc1N(C)C 226260543 QCDFIBAGROTTLS-UHFFFAOYSA-N 221.304 1.929 0 40 BDAB O=C(O)C[C@H](C(=O)O)c1ccccc1F 41226118 KPKJCNYCVCNXTN-ZETCQYMHSA-N 212.176 1.469 0 40 BDAB COCc1nnc(-c2cccc(N)c2)o1 85386111 OGTCUOKOIXBQCG-UHFFFAOYSA-N 205.217 1.465 0 40 BDAB CCOC(=O)c1cnc2ccc(C)cn12 89201849 MGJAAVUYXHVADY-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB COc1ccc(CNN)c2ccccc12 84193725 SSVYZDXENIXAFE-UHFFFAOYSA-N 202.257 1.812 0 40 BDAB c1ccc2c(c1)C[C@@H](CN1CCOCC1)N2 87655843 WZAOQCGQWSZHKQ-LBPRGKRZSA-N 218.300 1.355 0 40 BDAB O=C([C@H]1CCCCS1)N1CC2(CCOC2)C1 335986611 FWSPPQLYRWQDKO-SNVBAGLBSA-N 241.356 1.521 0 40 BDAB COc1ccc(/C=C/[C@@H](O)CO)cc1OC 87493008 LFOKKKFXPSWWMO-RXNUUUNCSA-N 224.256 1.070 0 40 BDAB biogenic NCCO[C@@H]1CCN(c2ccc(F)cc2)C1 96528326 LLVUUXZVPVWYQS-GFCCVEGCSA-N 224.279 1.380 0 40 BDAB C[C@H]1CCC[C@@H](CN2CCCS2(=O)=O)C1 96005605 ODTOUNRZIDJXKP-WDEREUQCSA-N 231.361 1.848 0 40 BDAB COC(=O)[C@@H](NCc1nc(C)no1)C(C)(C)C 95415824 IDENHBYUJUPQNJ-SECBINFHSA-N 241.291 1.055 0 40 BDAB O=C(Nc1nc[nH]n1)c1n[nH]c2c1CCCCC2 96231931 HQUHSNKGZLFROS-UHFFFAOYSA-N 246.274 1.049 0 40 BDAB NC(=O)CN1CCCCCc2ccccc21 98015971 ZAKOBJIAAFXOSD-UHFFFAOYSA-N 218.300 1.705 0 40 BDAB NC(=O)c1cn(-c2ccc(F)cc2)cn1 95094096 JZIGKRUYAKPFQZ-UHFFFAOYSA-N 205.192 1.110 0 40 BDAB CC(=O)NC(C)(C)c1noc(CC2CCC2)n1 96435865 QQPYLDCKYYUPCQ-UHFFFAOYSA-N 237.303 1.783 0 40 BDAB CC(C)(C)[C@H](O)C(Cl)(Cl)S(C)(=O)=O 96519642 APVJYLUMNUATSY-YFKPBYRVSA-N 249.159 1.569 0 40 BDAB COC(=O)c1[nH]ccc1-c1ccncc1 259850175 UAPMEQDXXWFCSH-UHFFFAOYSA-N 202.213 1.863 0 40 BDAB CC(=O)N1CCO[C@@H](Cc2ccc(F)cc2)C1 257327063 WZSVQELEVKUUEU-ZDUSSCGKSA-N 237.274 1.616 0 40 BDAB CC(C)(C(=O)N1CC2(CCCO2)C1)n1cccn1 628790885 GBQJMEZCNRPEGE-UHFFFAOYSA-N 249.314 1.010 0 40 BDAB CCc1nc([C@@](C)(N)CC)[nH]c(=O)c1C 69982417 YGAIMPLHNYNQHO-NSHDSACASA-N 209.293 1.225 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)c1ccoc1 59881234 OFPLIEYMOAWLAE-UHFFFAOYSA-N 225.244 1.462 0 40 BDAB Cc1ccc(C[C@H](C(=O)O)N2CCOCC2)cc1 41302982 RJBNBQDIQCAYOP-CYBMUJFWSA-N 249.310 1.323 0 40 BDAB Cc1cc(C)n(Cc2cc(C)n(C)n2)n1 89594219 WQBGKYOMACDZNR-UHFFFAOYSA-N 204.277 1.590 0 40 BDAB NC(=O)C1=C(Cl)[C@H]2C=C(Cl)C=C[C@H]2N=C1 163405 RZDZHWDHTIHAOK-POYBYMJQSA-N 243.093 1.726 0 40 BDAB CN[C@@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)C1 114794013 BEOGGGHUTLFKGS-RKDXNWHRSA-N 214.309 1.604 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C[C@H]2C(=O)O)C1 258252424 MPPZAZVZDNQLNZ-YIZRAAEISA-N 241.287 1.574 0 40 BDAB CC(C)NC(=O)c1cnn(C(C)C)c1N 155384888 WQCQTGBJQLOHBF-UHFFFAOYSA-N 210.281 1.184 0 40 BDAB O=C(O)CCNC(=O)c1cc2c(s1)CCC2 19403679 CVQOXGHONAHOAT-UHFFFAOYSA-N 239.296 1.441 0 40 BDAB CC(C)[C@@H](C)NC(=O)c1ccc[nH]c1=O 21872620 XZRAKSHXQSRDPU-MRVPVSSYSA-N 208.261 1.149 0 40 BDAB CC(C)C(=O)Nc1cccc(C(N)=O)c1 6305565 BNDJIHWSAYLUIZ-UHFFFAOYSA-N 206.245 1.380 0 40 BDAB O=C(O)c1ccnc(N2CCCCC2)n1 32918400 FIPFZKSXFLHCIG-UHFFFAOYSA-N 207.233 1.165 0 40 BDAB in-vitro COCCN1CCN(c2ccccc2)CC1 53778372 DUCPUDYGJKTDGF-UHFFFAOYSA-N 220.316 1.455 0 40 BDAB CC(C)Cc1ncc([C@@H](O)C(C)C)n(O)c1=O 5732396 QTTAJMQGQJRLDK-NSHDSACASA-N 240.303 1.369 0 40 BDAB biogenic O=C(NCCn1ccnc1)Nc1ccccc1F 30989625 HSYRZYUFJWGENS-UHFFFAOYSA-N 248.261 1.844 0 40 BDAB Cc1cccc(OCCNC(=O)n2ccnc2)c1 32627510 GOQWSTHKJNXWJE-UHFFFAOYSA-N 245.282 1.828 0 40 BDAB COc1ccc2oc(C)c(C(N)=O)c2c1 380837 DETVDCZZHJNZMV-UHFFFAOYSA-N 205.213 1.849 0 40 BDAB CCC(C)(C)n1c(=O)[nH]c2c(c1=O)CCC2 67149 REVGNUIMKCBNQX-UHFFFAOYSA-N 222.288 1.170 0 40 BDAB biogenic O=C([C@@H]1Cc2ccccc2S1)N1CC[C@H](O)C1 61705896 CXUWCOYXYPNBDQ-JQWIXIFHSA-N 249.335 1.297 0 40 BDAB C[C@@H]([C@@H](C)O)S(=O)(=O)Cc1ccc(F)cc1 78831516 RBKRBXWPVVIRRS-BDAKNGLRSA-N 246.303 1.510 0 40 BDAB O=C1NC(=O)N2CCCO[C@H]2[C@H]1c1ccccc1 1563727 ISKGXVOKNUUFDE-JQWIXIFHSA-N 246.266 1.068 0 40 BDAB N=C(N)C1=C(O)NC(=O)N(C2CCCCC2)C1 1624884 DWYCTTPZFDNRMP-UHFFFAOYSA-N 238.291 1.050 0 40 BDAB Cc1cccc(C[C@]2(C(=O)O)CCCN2)c1 4241040 VVINXXDRWMSRRT-ZDUSSCGKSA-N 219.284 1.744 0 40 BDAB NNc1nc(-c2ccc3c(c2)OCO3)cs1 4294000 QASFMCYWDUIKQB-UHFFFAOYSA-N 235.268 1.824 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)[C@H]([C@H](N)C(=O)O)C2 103635416 WALVRSLOXOEXQZ-PEFMBERDSA-N 211.305 1.861 0 40 BDAB O=C(O)C12C[C@@H]3C[C@H](CC(O[N+](=O)[O-])(C3)C1)C2 101263500 MMKIPPCYRFXALZ-GHQHZXSUSA-N 241.243 1.618 0 40 BDAB C1CNC[C@H](c2nnc(C3CC3)s2)C1 26424284 PNMJDBQJEZWKFM-MRVPVSSYSA-N 209.318 1.883 0 40 BDAB CC[C@@H]1CCC[C@@H]1NC(=O)N(C)CC[C@H](C)O 108325071 GLPYYMXOCRBNDK-TUAOUCFPSA-N 242.363 1.977 0 40 BDAB O=C(NCCOc1ccccc1)c1cnccn1 10277810 IUZDGARNABYMKX-UHFFFAOYSA-N 243.266 1.285 0 40 BDAB CCc1ccc(C(=O)CC(=O)C(=O)OC)cc1 101969918 JAZZWFIDDZXNSR-UHFFFAOYSA-N 234.251 1.564 0 40 BDAB Nc1ccc2c(c1)N(C(=O)C1CCOCC1)CC2 59974297 AOCNDTUNXUOSCE-UHFFFAOYSA-N 246.310 1.585 0 40 BDAB OCC(CO)Cc1cccc(Cl)c1 57490785 YOQBDJWMOJSJDH-UHFFFAOYSA-N 200.665 1.483 0 40 BDAB Cc1cccc(C(=O)NCCn2ccnc2)n1 48343412 UMWRVTYOXRRMKZ-UHFFFAOYSA-N 230.271 1.017 0 40 BDAB Cc1ccc(-n2nnnc2CN)cc1Cl 54744710 WMTAJURROFFPSK-UHFFFAOYSA-N 223.667 1.083 0 40 BDAB Cc1ccc(C(=O)O)cc1-n1cnnc1 51332580 FSUAKONIJANNFL-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CCNC(=O)CN(C)c1cnc2ccccc2n1 48706693 OGYCOWUEBCNRPZ-UHFFFAOYSA-N 244.298 1.202 0 40 BDAB CCOC(=O)[C@@H](N)Cc1ccccc1C 61892913 AUCRQTYOSJMLBE-NSHDSACASA-N 207.273 1.428 0 40 BDAB CCN(Cc1cccc(F)c1)S(C)(=O)=O 65540160 QMPVPOSQPAZZTD-UHFFFAOYSA-N 231.292 1.607 0 40 BDAB CCc1cc(OCC(N)=O)ccc1Cl 5347267 OVARMSCBEISZFY-UHFFFAOYSA-N 213.664 1.767 0 40 BDAB CNC(=O)C1(c2ccc(OC)cc2)CCOCC1 6670378 OLFZLKKUTVPPPR-UHFFFAOYSA-N 249.310 1.489 0 40 BDAB CCOC(=O)c1ccc(O)nc1C(F)(F)F 66327864 BJUODISIAKOSHO-UHFFFAOYSA-N 235.161 1.983 0 40 BDAB CN(C)C(=O)[C@H]1CC(=O)OC12CCCCC2 4729108 LPEIZNODGHDCCW-SECBINFHSA-N 225.288 1.341 0 40 BDAB Cc1ccnc(NC(=O)[C@@H]2CCCO2)c1 5936251 SWNHCZIDNDJIJW-VIFPVBQESA-N 206.245 1.508 0 40 BDAB C[C@@H](Cn1cncn1)NCc1ccccc1F 67504845 CUAKANFTPSACCD-JTQLQIEISA-N 234.278 1.596 0 40 BDAB CCOCc1nnc(NCc2ccco2)o1 96494357 LRRPBJBTDUICFG-UHFFFAOYSA-N 223.232 1.811 0 40 BDAB COC(=O)[C@@H](C)N(Cc1ccccn1)C1CC1 71910288 IXVRLOPXYOKUOJ-SNVBAGLBSA-N 234.299 1.608 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2nccn2C)c1 69511851 NZRPGTPZDOTSCY-LLVKDONJSA-N 233.319 1.103 0 40 BDAB Cc1c(Cl)cccc1C(=O)NCCC(=O)O 82265808 QGODBDKJGWAYHW-UHFFFAOYSA-N 241.674 1.853 0 40 BDAB NCC(=O)N1CC[C@H](Cc2ccc(F)cc2)C1 83943982 LQFQVFJDZJNEIA-LLVKDONJSA-N 236.290 1.175 0 40 BDAB CC(=O)NCC(=O)N1CC[C@]2(CC[C@H](C)C2)C1 97081694 XXPFWAMZBVJZNN-GWCFXTLKSA-N 238.331 1.161 0 40 BDAB CC1(CCNCc2cncs2)OCCO1 97115696 LXSALLWFZFLVNV-UHFFFAOYSA-N 228.317 1.386 0 40 BDAB O=C(O)c1nnn2c1CO[C@H](c1ccccc1)C2 98211123 BVUBLUDRHKHQPN-JTQLQIEISA-N 245.238 1.248 0 40 BDAB COCCSCc1occc1C(=O)OC 89420237 ACDQSDLLEPAXLA-UHFFFAOYSA-N 230.285 1.946 0 40 BDAB C[C@H](Cc1ccsc1)N(C)S(C)(=O)=O 75092826 KUCYTKVDEHKJBR-MRVPVSSYSA-N 233.358 1.571 0 40 BDAB O[C@@]1(c2nc(-c3ccccn3)no2)CCSC1 125433319 PSBGFGBOYJPYRW-NSHDSACASA-N 249.295 1.456 0 40 BDAB c1nc2c(n1CC1CCNCC1)CCCC2 127327414 NNXUPNUAUVNMKR-UHFFFAOYSA-N 219.332 1.762 0 40 BDAB C1CCNC(NCCCOC2CCCC2)=NC1 521396969 XXEVFNJZJPCJPU-UHFFFAOYSA-N 239.363 1.665 0 40 BDAB COC[C@H](C)NC(=O)COc1ccccc1C 70236198 CIZYKWJGCWSOJT-NSHDSACASA-N 237.299 1.525 0 40 BDAB CCSC1=NC(=O)[C@@H](CC(=O)O)S1 34927045 YTOGGNPWISOTTN-SCSAIBSYSA-N 219.287 1.212 0 40 BDAB CCOC(=O)C(F)(F)[S@](=O)c1ccccn1 217577649 DRAFUEFMGAEDFA-MRXNPFEDSA-N 249.238 1.345 0 40 BDAB COc1cccc([C@H]2C[C@H]2C(=O)O)c1OC 37380912 LJMLNIJSIYJRRE-RKDXNWHRSA-N 222.240 1.892 0 40 BDAB NC[C@@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218001842 WRUSKYLHURPMJY-XVKPBYJWSA-N 245.731 1.461 0 40 BDAB CC(C)NC(=O)CN1C[C@H](C)C[C@@H](C)C1 32652057 MEIFIRYMCCHMPB-GHMZBOCLSA-N 212.337 1.489 0 40 BDAB C[C@@H](c1nccs1)N(CC(=O)O)C1CC1 79421938 QJUVLUUNSHTPKO-ZETCQYMHSA-N 226.301 1.753 0 40 BDAB CCOC(=O)c1cccc(OC2CCNCC2)c1 38580812 ICBKZZDSICXABJ-UHFFFAOYSA-N 249.310 1.994 0 40 BDAB c1cn(-c2cc([C@H]3CCCN3)ccn2)cn1 72386545 IVAMHHWSGYYGJF-LLVKDONJSA-N 214.272 1.692 0 40 BDAB C[C@@](F)(C(F)F)[C@@](F)(C(=O)O)N(F)F 71606596 PTLIJFYEFDUQGQ-RFZPGFLSSA-N 225.088 1.801 0 40 BDAB COc1ccc(F)c(C(N)=O)c1Cl 39712975 OQSGRVUKAVOVOV-UHFFFAOYSA-N 203.600 1.587 0 40 BDAB Cc1cccc([C@@H]2CCCN(CC(N)=O)C2)n1 72383205 FWBYXDNLCHEAKX-LLVKDONJSA-N 233.315 1.055 0 40 BDAB COC(=O)c1nc2cccnn2c1Cl 45028251 OHTURVOWOWQJLZ-UHFFFAOYSA-N 211.608 1.169 0 40 BDAB COc1ncc(NC(=O)C2CCCC2)cn1 85471954 WINCHHRXLOVLOA-UHFFFAOYSA-N 221.260 1.614 0 40 BDAB CCOC(=O)c1ccc(NCC(C)C)nn1 224681060 FBKHRPQPVMQZKH-UHFFFAOYSA-N 223.276 1.721 0 40 BDAB NCCNc1cccc(C(F)(F)F)n1 44271109 DGEWMZAPGVLJIO-UHFFFAOYSA-N 205.183 1.471 0 40 BDAB O=c1scnn1Cc1cc(F)cc(F)c1 225500522 CPDJCAUWRONTQJ-UHFFFAOYSA-N 228.223 1.631 0 40 BDAB S=C(NCc1cccnc1)Nc1cnccn1 223939161 WBFGTUFTBPAORE-UHFFFAOYSA-N 245.311 1.358 0 40 BDAB Cc1occc1Sc1nccn(C)c1=O 195566590 KOJBRDJSCGTEPM-UHFFFAOYSA-N 222.269 1.833 0 40 BDAB Cc1nnc(Nc2ccc(O)cc2)nc1S 41104949 BMSVLXSZFLMBOA-UHFFFAOYSA-N 234.284 1.918 0 40 BDAB CCOC(=O)c1c(C2CCC2)n[nH]c1O 225809300 AHEWECGIZLGOLB-UHFFFAOYSA-N 210.233 1.560 0 40 BDAB Cc1nn(-c2ccccc2)c(Cl)c1CC(N)=O 85398651 AIXWKAYXOCILES-UHFFFAOYSA-N 249.701 1.862 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(c3ccncc3)=NN[C@@H]2C1 228925120 UOSFSCRYGFPHMX-ZYHUDNBSSA-N 243.310 1.763 0 40 BDAB O[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225605747 DXCVRTDPBGBLSQ-OSMVPFSASA-N 210.195 1.725 0 40 BDAB Nc1ccc([C@H]2CNC(=O)C2)cc1OC(F)F 199777970 MSSIRVQGDSCTPE-SSDOTTSWSA-N 242.225 1.474 0 40 BDAB COc1c(Cl)ccnc1CN(C)CC(=O)O 95704866 UTKHCSDLMAQYMS-UHFFFAOYSA-N 244.678 1.260 0 40 BDAB CCN(C[C@@H](CC(C)C)NC(C)=O)C(C)=O 95436284 IDCKXWDBPMUVOV-GFCCVEGCSA-N 228.336 1.406 0 40 BDAB O=C1CC[C@]2(CCCN(CC3CC3)CC2)N1 96047479 YPRDJHRFVNZYKL-ZDUSSCGKSA-N 222.332 1.531 0 40 BDAB Nc1ccc(C(F)(F)F)cc1-c1nnn[nH]1 95219256 KGPGXOJQSPQELV-UHFFFAOYSA-N 229.165 1.468 0 40 BDAB C[C@@H]1CSCCN1c1nnc(C2CC2)n1C 334956852 OPIJGBCMYVNETC-MRVPVSSYSA-N 238.360 1.634 0 40 BDAB C[C@H](NC(=O)c1cnccn1)c1ccncc1 22621884 NIDMGFXRLPCGHB-VIFPVBQESA-N 228.255 1.363 0 40 BDAB c1cc(CN[C@@H]2CCC[C@]23CCCO3)n[nH]1 880503210 NZXJMDHEBPQRHL-NEPJUHHUSA-N 221.304 1.601 0 40 BDAB O=C(NCc1ccccn1)NC[C@H]1CCCO1 44889708 NHNLFGGDSCJOOD-LLVKDONJSA-N 235.287 1.060 0 40 BDAB CN(CCC(=O)O)C(=O)c1cccs1 37931253 XPVKGJLLXUKZOS-UHFFFAOYSA-N 213.258 1.295 0 40 BDAB Cc1cccc(NC(=O)c2nccnc2N)c1O 75093997 UWWLNGBRTAMGBE-UHFFFAOYSA-N 244.254 1.325 0 40 BDAB Cc1nc2cccnn2c1Br 82372943 RKFIFACEFUMUPO-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB in-vitro Cc1ccc(CC(=O)N2C[C@H]3COC[C@@H]3C2)cc1 96054938 HRDKTIWCUHCLRR-KBPBESRZSA-N 245.322 1.642 0 40 BDAB CCOC(CN1CC[C@@]2(CCOC2)C1)OCC 97161664 UINTWKLAIROSSZ-CYBMUJFWSA-N 243.347 1.498 0 40 BDAB Cc1nnc(CN2CCC[C@H]3CCC[C@@H]32)n1C 98015851 JZORZJKLJOHLGW-NEPJUHHUSA-N 234.347 1.888 0 40 BDAB O=C(NCCn1cccc1)Nc1ncco1 159321331 YZRHQKKBMUGCCR-UHFFFAOYSA-N 220.232 1.298 0 40 BDAB O=C1NC(=O)/C(=C\c2ccc(Cl)s2)N1 73155 SPFSMWGCTVRBCQ-HWKANZROSA-N 228.660 1.582 0 40 BDAB O=c1ccnc2cc(Br)ccn12 213628070 CVYFPYSSTYXLMX-UHFFFAOYSA-N 225.045 1.457 0 40 BDAB NCCOC(C(F)(F)F)C(F)(F)F 225998042 DMJLBHWIESYVKC-UHFFFAOYSA-N 211.105 1.455 0 40 BDAB Oc1nonc1N1CCc2ccccc2C1 5770567 AFSOJQIZEZLKCK-UHFFFAOYSA-N 217.228 1.338 0 40 BDAB COc1nn(C)cc1C(=O)N1CCC(C)CC1 8736780 UQKQGXIOVASCCX-UHFFFAOYSA-N 237.303 1.301 0 40 BDAB Cc1ncnc(O[C@@H]2CCC[C@H]2N)c1C 1888834081 AMOWZRBQDFIHMX-NXEZZACHSA-N 207.277 1.352 0 40 BDAB Cn1cc(NC(=O)c2cc(C3CC3)ncn2)cn1 1888843009 BMXQVOXVOAMFIN-UHFFFAOYSA-N 243.270 1.340 0 40 BDAB C[C@@H](CCCO)N[C@@H]1CSC1(C)C 388815808 SFIMWHXUVLFQPZ-DTWKUNHWSA-N 203.351 1.631 0 40 BDAB O=c1cc(C(F)(F)F)nc(C2CC2)[nH]1 18101519 OSBNGNDXBQUXMP-UHFFFAOYSA-N 204.151 1.666 0 40 BDAB Cn1cccc1CNC[C@H](O)c1ccccc1 19871992 ZNWCAPGISRJAOA-AWEZNQCLSA-N 230.311 1.848 0 40 BDAB CC[C@@H](C)NC(=O)COc1ccccc1 5593276 FFKFVRBNUTYXPS-SNVBAGLBSA-N 207.273 1.980 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cc(F)cc(F)c1 12801472 XFPHOCORNFRIMU-LLVKDONJSA-N 241.237 1.874 0 40 BDAB Cc1ccc(OC2CN(C(C)(C)C)C2)nn1 585650897 HHUIGQNVRXPKLY-UHFFFAOYSA-N 221.304 1.647 0 40 BDAB CCc1cccc(N2C[C@@H](C(=O)O)CC2=O)c1 20281308 RBDGGOFJVGYIEY-JTQLQIEISA-N 233.267 1.687 0 40 BDAB COc1cccc2c1ncc1c(=O)o[nH]c12 100023586 SPIRNBZIAXXLFH-UHFFFAOYSA-N 216.196 1.678 0 40 BDAB CN(C)c1ccc(N2C(=O)C=CC2=O)cc1 84415 MHVRYJCBHSCENI-UHFFFAOYSA-N 216.240 1.182 0 40 BDAB in-vitro CCOC(=O)[C@]1(O)CCN(Cc2ccccc2)C1 50975529 AWCXGWTZRFCSEY-AWEZNQCLSA-N 249.310 1.187 0 40 BDAB in-vitro COc1nc(Cl)nc(N2CCCC2)n1 108078 CUQMXWIOLIGNPA-UHFFFAOYSA-N 214.656 1.134 0 40 BDAB C[C@@H](NC(=O)CC(F)(F)F)[C@@H]1CCCO1 40509161 HDHISVSBEQDCNU-RQJHMYQMSA-N 225.210 1.623 0 40 BDAB O=C(c1n[nH]c2ccccc12)N1CCSCC1 40542106 PUFOMDYPHRRKMC-UHFFFAOYSA-N 247.323 1.752 0 40 BDAB Cc1ccc(C)c(C(=O)N2CCC[C@H](N)C2)c1 41028515 RPKLPBBLNWJEIR-LBPRGKRZSA-N 232.327 1.867 0 40 BDAB O=C(c1ccc(Cl)nn1)N1CCCC1 37485488 GOJNGUVNUWBISL-UHFFFAOYSA-N 211.652 1.366 0 40 BDAB Cc1ccc(N2C(=O)CC(=O)NC2=S)cc1C 191682 UEKLGJGTCBBZSI-UHFFFAOYSA-N 248.307 1.441 0 40 BDAB COC(=O)CSc1nc(C)c2c(n1)CCC2 582534 RYCBOOFCYLUXLC-UHFFFAOYSA-N 238.312 1.539 0 40 BDAB COc1ccc(C(=O)O[C@H]2CCOC2)c(C)c1 78948246 FIWWLKWEOZSRGQ-NSHDSACASA-N 236.267 1.949 0 40 BDAB CC(C)NC[C@H](O)c1ccc(O)c2ncccc12 1582760 RSDQHEMTUCMUPQ-ZDUSSCGKSA-N 246.310 1.972 0 40 BDAB in-man CC[C@@H](C)[C@@]1(CC)C(=O)NC(=O)N(C)C1=O 1997534 YYDYCOYEAOTLGT-HQJQHLMTSA-N 226.276 1.137 0 40 BDAB CCC[C@H](CC(=O)O)NC(=O)[C@@H](C)CC 97022273 FRWYLLBYNMMSFW-DTWKUNHWSA-N 215.293 1.792 0 40 BDAB CCCc1nnc(SCC(=O)OC)n1CC 7605167 APZGZCHJUKLAJG-UHFFFAOYSA-N 243.332 1.516 0 40 BDAB COc1ccc(C(=O)OC[C@H]2CCC(=O)N2)cc1 97028420 UDYKRLYCTNZJAL-SNVBAGLBSA-N 249.266 1.131 0 40 BDAB O=C(O)c1ccnn1-c1ccc(F)cc1 106885963 KANHODUOUDSEDQ-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CC(C)CN1C[C@@H](C(=O)N2CCCC2)CC1=O 34915920 LEBPBDOJWACPAN-NSHDSACASA-N 238.331 1.113 0 40 BDAB O=C(O)c1nc2cccnc2n1C1CC1 107289317 VRTZENHKJLXSHS-UHFFFAOYSA-N 203.201 1.464 0 40 BDAB CCN(C(=O)CCC(=O)OC)c1ccccc1 57525305 YJWQJNZMMUNNRK-UHFFFAOYSA-N 235.283 1.993 0 40 BDAB O=C1CCC[C@@H](N2C(=O)c3ccccc3C2=O)C1 62152617 OGGPZZFCSMEQJG-SECBINFHSA-N 243.262 1.794 0 40 BDAB Cc1ccc(CN(CC(N)=O)C2CC2)cc1 27592956 FUNGGTSNDOXNNV-UHFFFAOYSA-N 218.300 1.445 0 40 BDAB C[C@@H](O)CNC(=O)c1cc(F)ccc1Cl 84638460 CYHHFISXVFGFDD-ZCFIWIBFSA-N 231.654 1.590 0 40 BDAB CC1=CNNC(=O)[C@H]1Cc1ccccc1 44804391 IWQIWYKOKIKSBZ-NSHDSACASA-N 202.257 1.384 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100260077 AOETWRLEPSRHLG-VXGBXAGGSA-N 225.288 1.197 0 40 BDAB COCc1nn(C)c(N)c1-c1cccc(F)c1 26512009 LXXCWLYTIXABBO-UHFFFAOYSA-N 235.262 1.955 0 40 BDAB CCCCCNC(=O)CN(C)CC(C)C 62364914 DRQFHGSJCJPPQF-UHFFFAOYSA-N 214.353 1.881 0 40 BDAB CC1CCN(c2ncc(F)c(N)n2)CC1 59549662 ZNWHVHNQDMMIRE-UHFFFAOYSA-N 210.256 1.434 0 40 BDAB COc1ccc(OCn2cc(N)cn2)cc1 2535035 VYXRNAUMKHWQII-UHFFFAOYSA-N 219.244 1.510 0 40 BDAB O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12 12396494 SKFIYQDQYNNIIY-UHFFFAOYSA-N 237.646 1.958 0 40 BDAB Cc1cccc(C(=O)O[C@H](C)C(N)=O)c1 3442924 HXIVBIQDOXIHNY-MRVPVSSYSA-N 207.229 1.026 0 40 BDAB Cc1ccc(-n2nnnc2NC2CC2)cc1 48607748 HQSUSHALWAXUGZ-UHFFFAOYSA-N 215.260 1.545 0 40 BDAB CCNC(=O)[C@@H]1CC(=O)OC12CCCCC2 3764960 FLWJKXIIBXWDDI-VIFPVBQESA-N 225.288 1.389 0 40 BDAB biogenic CN(C)S(=O)(=O)c1cc(N)ccc1Cl 3885365 ODCHLWPLEOVWHX-UHFFFAOYSA-N 234.708 1.173 0 40 BDAB in-vitro COC[C@@H](C)NC(=O)Nc1nccs1 65587532 JXDQTZDABIZNHG-ZCFIWIBFSA-N 215.278 1.300 0 40 BDAB O=C(NCCCNc1ccccc1)NC1CC1 65501361 ROYJBEKKKRDGIR-UHFFFAOYSA-N 233.315 1.950 0 40 BDAB CCO[C@@H](C)C(=O)Nc1ncccc1F 97110805 HULZCTKSURLAST-ZETCQYMHSA-N 212.224 1.584 0 40 BDAB CC(C)c1nc(N(C)C)nc(N2CCCO2)n1 97109571 WFNCBUKFEXRTBQ-UHFFFAOYSA-N 237.307 1.203 0 40 BDAB CCOCCCn1c(=O)[nH]c2ccccc2c1=O 15424723 XOFYIVKMYGEFAO-UHFFFAOYSA-N 248.282 1.116 0 40 BDAB CC[C@@H](C)C(=O)N[C@](C)(CC)CC(=O)O 96480194 QXZUARYVSUERGZ-LDYMZIIASA-N 215.293 1.792 0 40 BDAB C[C@@H](C(=O)NC1CC1)N1CCc2ccccc21 7347788 BJBHFTLHZUJAHU-JTQLQIEISA-N 230.311 1.716 0 40 BDAB Cc1cc(CSCC(=O)NCC2CC2)no1 71818635 KJMUPXDXVDZOGZ-UHFFFAOYSA-N 240.328 1.742 0 40 BDAB C[C@H](OC(=O)c1nccnc1N)c1cccnc1 70011934 NVITYKMCPXIREO-QMMMGPOBSA-N 244.254 1.372 0 40 BDAB C[C@@H](Nc1ccc2nccn2n1)[C@@H]1CCCO1 91427393 STMYSDOLCWMUSV-ZJUUUORDSA-N 232.287 1.709 0 40 BDAB CCCN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 8352291 GNBBBZREOKKODN-BXKDBHETSA-N 224.304 1.897 0 40 BDAB CC(C)(C)C[C@@H](O)CNC(=O)c1ccc[nH]1 71914425 MEBUIUALSJISHJ-SECBINFHSA-N 224.304 1.542 0 40 BDAB CO[C@]1(C)C[C@@H](NC(=O)[C@@H]2CCCN2)C1(C)C 72511800 ZCYGXJQQPATVKV-OPQQBVKSSA-N 240.347 1.058 0 40 BDAB Cc1cccc(-c2nccn2CCO)c1 82737510 QLGQXCJJJJBZFY-UHFFFAOYSA-N 202.257 1.851 0 40 BDAB NCCNC(=O)c1ccccc1C(F)(F)F 19261983 JHPPJXRPVMIDLC-UHFFFAOYSA-N 232.205 1.394 0 40 BDAB in-vitro CCc1ccc(C(=O)N2CC[C@H](CNC)C2)cc1 71143643 RHYGAVATAYPIFV-CYBMUJFWSA-N 246.354 1.931 0 40 BDAB CC1(C)CN(S(C)(=O)=O)c2ccccc21 74597279 NZLSFKDQUMBQJE-UHFFFAOYSA-N 225.313 1.744 0 40 BDAB CCOCC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 112204088 DUBBVPWSCDVTPQ-SNVBAGLBSA-N 237.303 1.152 0 40 BDAB Brc1ccc(-c2nc[nH]n2)nc1 113221944 WUPMXGZPJNFYJG-UHFFFAOYSA-N 225.049 1.629 0 40 BDAB CCc1nnc(-c2ccccc2C(=O)O)o1 26442690 WTDCTKLAJRUDTD-UHFFFAOYSA-N 218.212 1.997 0 40 BDAB Cc1ccc2c(c1)[C@](C)(C(=O)O)CC(=O)N2C 62712433 CMXUXDBCEFJKOL-CYBMUJFWSA-N 233.267 1.704 0 40 BDAB C[C@@H](O)CNC(=O)CCc1ccccc1 32011742 XPSAFTBRMXBEGH-SNVBAGLBSA-N 207.273 1.116 0 40 BDAB O=C1c2ccccc2[C@@H](O)N1c1ccccn1 3852574 DXBXGNJUFFXTPF-GFCCVEGCSA-N 226.235 1.733 0 40 BDAB biogenic CCOc1ccc(/C=C/C(=O)NCCO)cc1 35100858 KRIOLAJTYWZBFO-VMPITWQZSA-N 235.283 1.207 0 40 BDAB CN(C)c1ncccc1[C@H]1CCCCN1 72212669 HCWBSQRLVJOZMV-LLVKDONJSA-N 205.305 1.962 0 40 BDAB CC(C)n1cc(C(=O)C(N)=O)c2ccccc21 71863869 UNSWOYFJDVYMHZ-UHFFFAOYSA-N 230.267 1.890 0 40 BDAB N[C@@H]1CCN2CCc3ccccc3[C@H]2C1 39343802 HNIYDVDUPHDDRF-DGCLKSJQSA-N 202.301 1.707 0 40 BDAB CN(C)C(=O)[C@]1(C)CCCN(c2ncccn2)C1 72357432 HTQQXIZAJUIWCJ-CYBMUJFWSA-N 248.330 1.171 0 40 BDAB COC(CC(=O)O)(OC)C(F)(F)F 34253061 PNMPRLKZVYUXET-UHFFFAOYSA-N 202.128 1.013 0 40 BDAB Clc1ccc2onc(N3CCNCC3)c2c1 72209037 ZNBKITPHCCSAHX-UHFFFAOYSA-N 237.690 1.891 0 40 BDAB CNC(=O)c1cccc([C@@H]2CCCN(C)C2)n1 72187745 RGDHNTRZTSONRD-SNVBAGLBSA-N 233.315 1.250 0 40 BDAB O=C(Nc1ncc(Cl)s1)c1cc[nH]n1 78993992 UPADZLUUCMMKJN-UHFFFAOYSA-N 228.664 1.772 0 40 BDAB NCc1cc2cccc3c2n(c1=O)CC3 40165805 JJSYNDSRBPSPFD-UHFFFAOYSA-N 200.241 1.016 0 40 BDAB COC(=O)[C@H]1C[C@H](C(F)(F)F)C[C@H](O)C1 225757403 BZRKVXHQNGELJP-LYFYHCNISA-N 226.194 1.499 0 40 BDAB NC(=O)c1ccc2c(c1)OCC1(CC1)CO2 225362768 ZVWFRQGLHRXDDV-UHFFFAOYSA-N 219.240 1.337 0 40 BDAB CCN(CC)C1=NN[C@@H]2CC(C)(C)CC(=O)[C@@H]12 228922373 SOVOSNDXVSNNND-KOLCDFICSA-N 237.347 1.619 0 40 BDAB CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)NCC1CC1 89917483 PSNJOCSPZNJEQG-AXFHLTTASA-N 238.331 1.509 0 40 BDAB C[C@H]1CNC[C@@H](CNC(=O)OC(C)(C)C)C1 84237611 WIBUZVNGCRFGHO-ZJUUUORDSA-N 228.336 1.757 0 40 BDAB O=C1N[C@H](c2csnn2)Nc2ccccc21 48622090 FFRRKVLLEDSPKS-SECBINFHSA-N 232.268 1.392 0 40 BDAB NCCc1c[nH]c(Cc2ccccc2)n1 40503924 FNAMDTWUDIOUON-UHFFFAOYSA-N 201.273 1.502 0 40 BDAB NN[C@@H](c1ccncc1)c1ccccn1 199534589 MLYAIXPNTFGRQQ-NSHDSACASA-N 200.245 1.029 0 40 BDAB COC(=O)c1oc(Br)nc1C 95830298 JIDRKEXRLWTUPY-UHFFFAOYSA-N 220.022 1.532 0 40 BDAB COCC[C@@H]1COC2(CCN(C(C)=O)CC2)C1 96072980 QEGXSCCVCBMRKJ-LBPRGKRZSA-N 241.331 1.441 0 40 BDAB O=c1[nH]c([C@@H]2CCCO2)nc2cnccc12 95095845 BVIMDTLSDVRSCL-VIFPVBQESA-N 217.228 1.170 0 40 BDAB CN(CCc1ccncc1)C[C@H]1CCCCN1 96319907 PEROXZZSQGVHGQ-CQSZACIVSA-N 233.359 1.698 0 40 BDAB Cc1ccc(N2CCN(C[C@@H](C)N)CC2)cc1 96523934 JDQBYYZQJANTHC-CYBMUJFWSA-N 233.359 1.464 0 40 BDAB CCSCC[C@H](C)NC(=O)[C@H]1CCCO1 96433053 WEOCRBGTQFHYLM-VHSXEESVSA-N 231.361 1.813 0 40 BDAB N[C@H]1CCN(CCCn2cnc3ccccc32)C1 96523479 WELBYCAOOLNBGX-LBPRGKRZSA-N 244.342 1.459 0 40 BDAB NC(=O)C1(c2ccc(Cl)cc2)CCOCC1 96193968 CQPFAFVHUHHLSR-UHFFFAOYSA-N 239.702 1.874 0 40 BDAB Cc1noc(C)c1CCN1CCC(CN)CC1 96523636 PEZONNXQJQVHAQ-UHFFFAOYSA-N 237.347 1.505 0 40 BDAB C[C@H]1CN(c2ncc(Cl)cn2)C[C@@H](C)O1 245180717 ZHOKATLRXNWADK-OCAPTIKFSA-N 227.695 1.744 0 40 BDAB COC1CN(c2cnc3ccccc3n2)C1 357885501 AIRZJLWBRWQTAC-UHFFFAOYSA-N 215.256 1.465 0 40 BDAB Cc1cc(COc2cc(C)c(C)nn2)on1 71883954 QACRQBWUANMAOE-UHFFFAOYSA-N 219.244 1.969 0 40 BDAB C[C@@]1(C(=O)O)CC(c2cccc(F)c2)=NO1 71981029 XDSRHUOAYUUCJT-NSHDSACASA-N 223.203 1.793 0 40 BDAB in-vitro COCc1ccc(CN2CCC[C@H](CO)C2)o1 72397860 ICRFWIBWCVJYJH-NSHDSACASA-N 239.315 1.630 0 40 BDAB COCCNC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 48332847 MCFAAWNMLVCPCC-QWRGUYRKSA-N 225.332 1.987 0 40 BDAB CS[C@H]1CCC[C@@H]1N(C)C(=O)CCCN 97019182 RVUVDZGWPBUKQR-UWVGGRQHSA-N 230.377 1.468 0 40 BDAB CCOCCN1CCN(CC=C(C)C)C[C@@H]1C 70008375 VEYFJTFHPKDFRR-AWEZNQCLSA-N 240.391 1.995 0 40 BDAB CCN(CCNC(=O)OC(C)(C)C)C1CC1 95953711 GOMQCTGMMZTAQG-UHFFFAOYSA-N 228.336 1.995 0 40 BDAB C=CCCC(=O)N[C@](C)(CC)CC(=O)O 95970238 MRPYLOJBLLVKJS-LLVKDONJSA-N 213.277 1.712 0 40 BDAB Nc1c(C(=O)O)nnc2ccc(Cl)cc12 1643150 HAKAGWNOVFLFAZ-UHFFFAOYSA-N 223.619 1.564 0 40 BDAB CCOC(=O)CC[C@@]1(C(=O)OC)CCCC1=O 5812341 USAFHQIQHMLVNP-LBPRGKRZSA-N 242.271 1.242 0 40 BDAB Cc1nnc([C@@H](N)Cc2ccccc2)o1 11586918 LNJJVRCEYCYVOE-JTQLQIEISA-N 203.245 1.621 0 40 BDAB O=C1C=C[C@H](COC(=O)c2ccccc2)O1 12375935 XMEXLUKCDVQHQS-SNVBAGLBSA-N 218.208 1.325 0 40 BDAB COc1ccc2c(c1)Cc1c[nH]c(=N)nc1-2 1857793572 RWRGKAOONXCQGI-UHFFFAOYSA-N 213.240 1.469 0 40 BDAB O=C(CC1CC1)N1CCC(n2ccnn2)CC1 390825831 HFSXWQNPZAVUER-UHFFFAOYSA-N 234.303 1.242 0 40 BDAB NCC1=CCN(Cc2ccccc2)CC1 38523919 MXOAGBOBRDXXEO-UHFFFAOYSA-N 202.301 1.777 0 40 BDAB CCCN1CCC[C@H](OC(=O)N(C)C)C1 1731652 XSQCLJYZXBTODL-JTQLQIEISA-N 214.309 1.559 0 40 BDAB CCCN1CCC[C@@H](OC(=O)N(C)C)C1 5203237 XSQCLJYZXBTODL-SNVBAGLBSA-N 214.309 1.559 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cccnc2)C1 5528024 VQOZTYKIYQLPEL-SNVBAGLBSA-N 204.273 1.954 0 40 BDAB COC(=O)c1cnc(Cl)c(Cl)n1 258044462 QMXSOVCXPDCBMT-UHFFFAOYSA-N 207.016 1.570 0 40 BDAB Cc1ccccc1CN[C@H]1COC[C@@H]1F 585158619 MYZDYXMIRWJMIZ-RYUDHWBXSA-N 209.264 1.822 0 40 BDAB COC(=O)[C@@H]1CC(=O)c2ccccc2C1 38339057 DEWCTUGXGSZFBC-VIFPVBQESA-N 204.225 1.605 0 40 BDAB CC(C)c1ncc(CN2CCC[C@@H](CO)C2)cn1 72397875 FNGFLGZHJBZYIT-GFCCVEGCSA-N 249.358 1.804 0 40 BDAB NC(=O)Cc1ccccc1NC(=O)C1CCCC1 40516276 YPIZNZYIQMDYFK-UHFFFAOYSA-N 246.310 1.843 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)CC(C)(C)C 40520829 WAFKOLUAOQERQY-SNVBAGLBSA-N 223.320 1.824 0 40 BDAB Nc1cc(=O)[nH]n1-c1ccc(C(F)(F)F)cn1 40907093 SYIUYMZYWMFWBA-UHFFFAOYSA-N 244.176 1.162 0 40 BDAB O=C(NC(=S)N1CCCCC1)c1cccnc1 347430 AZPYUTTUFFOFQX-UHFFFAOYSA-N 249.339 1.582 0 40 BDAB N[C@H](c1cccnc1)[C@H](N)c1cccnc1 22583202 XPLJUOJBKASXBU-VXGBXAGGSA-N 214.272 1.176 0 40 BDAB CCNc1cccc2c1C(=O)N(C)C2=O 348681 DFYMARXWSZBIQN-UHFFFAOYSA-N 204.229 1.344 0 40 BDAB Cc1cccc(C(=O)C(CN(C)C)CN(C)C)c1 1580574 HJYJIDIQUCAIOI-UHFFFAOYSA-N 248.370 1.917 0 40 BDAB CC(=O)OC[C@H]1CSC[C@@H]1COC(C)=O 1711195 FVKWBPONHLXITE-UWVGGRQHSA-N 232.301 1.092 0 40 BDAB CCc1noc([C@@H](C)N2C[C@H](C)O[C@H](C)C2)n1 42651701 UXPFAMJPHFCUMF-KXUCPTDWSA-N 239.319 1.802 0 40 BDAB Cc1ccn([C@H](C)C(=O)Nc2cc(C)on2)n1 2776793 PHHPCGXDNBUHLU-SECBINFHSA-N 234.259 1.688 0 40 BDAB O=C(CCc1ccco1)NCCc1cccnc1 23875281 IRQINBQTEMDMMI-UHFFFAOYSA-N 244.294 1.966 0 40 BDAB Cc1ccc(CNC(=O)c2ccoc2)n1C 25467257 YXYDKFYOISFRJI-UHFFFAOYSA-N 218.256 1.857 0 40 BDAB Cc1cccc(OCCN2CC[C@@H](C(=O)O)C2)c1 62133606 IVPNYZHEJMLKIK-GFCCVEGCSA-N 249.310 1.780 0 40 BDAB CC(=O)N[C@H](C(=O)Nc1cccc(C)n1)C(C)C 27655320 DFXWGDSJZQZBEA-LBPRGKRZSA-N 249.314 1.489 0 40 BDAB C[C@H]1[C@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2S1(=O)=O 104277726 LAMDKVXWDAVDJB-NPIRLYGUSA-N 236.292 1.614 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)N1Cc2ccccc2C1 50911340 FECVBULPMRJBKV-QWRGUYRKSA-N 231.251 1.250 0 40 BDAB Cc1ccc2cc(CNCCCO)c(=O)[nH]c2c1 2391951 IEJIICQQAFWNDG-UHFFFAOYSA-N 246.310 1.309 0 40 BDAB C[C@H]1CN(CC(=O)NC2CCCC2)[C@H](C)CO1 45784421 RXYZZDRNWCFDCD-MNOVXSKESA-N 240.347 1.154 0 40 BDAB NCCS(=O)(=O)Cc1ccc(Cl)cc1 26509229 ZGEXVBXVECRGHW-UHFFFAOYSA-N 233.720 1.214 0 40 BDAB CC(C)c1ccc(CS(N)(=O)=O)cc1 36948439 QUHGEDDAENKRCA-UHFFFAOYSA-N 213.302 1.599 0 40 BDAB in-vitro CC(C)CN1Cc2ccccc2C[C@H]1C(N)=O 48557336 FIKHRKPVNOEPHQ-ZDUSSCGKSA-N 232.327 1.555 0 40 BDAB Cc1cccc2c1N(C(C)C)C(=O)C2=O 3647791 ZBZAKKWXOLYLMT-UHFFFAOYSA-N 203.241 1.933 0 40 BDAB CC(=O)c1ccc2c(c1)oc(=O)n2[C@@H](C)C(=O)O 96539610 AYKNRZZYERSBCY-LURJTMIESA-N 249.222 1.443 0 40 BDAB Oc1nncn2nc(-c3ccc(F)cc3)cc12 4629600 YNIOUVIQGWGEGZ-UHFFFAOYSA-N 230.202 1.636 0 40 BDAB in-vitro C[C@H]1CN(C(=O)c2cc(F)ccc2F)CCN1 71978918 PWNZPCBWKZDEIU-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB NNc1cnc2nc(-c3ccccc3)[nH]c2c1 19737089 KXQIIOZYMHNVPO-UHFFFAOYSA-N 225.255 1.911 0 40 BDAB Cn1cccc1C(=O)N=c1[nH]c2ccccc2[nH]1 70153163 FDCFYZYJULREEE-UHFFFAOYSA-N 240.266 1.576 0 40 BDAB CC(C)CSCCSc1n[nH]c(N)n1 91559134 DCUCUUXNAKLTGP-UHFFFAOYSA-N 232.378 1.868 0 40 BDAB Cc1cc(C)nc(N[C@H]2CCC(=O)N(C)C2)n1 84089661 NTCSAVFWBCPILY-JTQLQIEISA-N 234.303 1.126 0 40 BDAB Cc1ccc(Cn2cnc(O)c2C(N)=O)cc1 62714234 FYUVKUXNZPDRDR-UHFFFAOYSA-N 231.255 1.044 0 40 BDAB O=NN1CCN(Cc2ccccc2)CC1 22051026 PZNHQMMDZKTYDZ-UHFFFAOYSA-N 205.261 1.486 0 40 BDAB in-vitro FC(F)(F)C1(C(F)(F)F)N=CC=CN1 31949910 GNDDPYRZZCTNAC-UHFFFAOYSA-N 218.100 1.995 0 40 BDAB COc1cc(OC)c([C@H]2C[C@H]2N)c(OC)c1 37381192 PSZZKLQZWAAUIU-DTWKUNHWSA-N 223.272 1.527 0 40 BDAB CC[C@H]1COc2ccc(C(=O)O)cc2O1 39101279 QDGUASSKTYHKGR-QMMMGPOBSA-N 208.213 1.935 0 40 BDAB COc1ccccc1-n1cc(C=O)nn1 35010214 OZPQPEHREXEUPJ-UHFFFAOYSA-N 203.201 1.088 0 40 BDAB Brc1ccc([C@H]2CO2)cn1 217528927 OGTAGGFKFNYLKU-ZCFIWIBFSA-N 200.035 1.915 0 40 BDAB Nc1cnc2cc(C(F)(F)F)nn2c1 71467826 CLNBEMAKMIJXBU-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB COCCn1c(N)nc2cc(Cl)ccc21 36889725 PIQLYNDOILJWRN-UHFFFAOYSA-N 225.679 1.918 0 40 BDAB CCOC(=O)Cc1nc2ccccc2n1C 39205679 LFYJEKQLJRNBQG-UHFFFAOYSA-N 218.256 1.679 0 40 BDAB CCOc1cc(N)ccc1-n1cnnc1 70461695 MSOMKUZJJFMMLN-UHFFFAOYSA-N 204.233 1.248 0 40 BDAB COc1ccc(Cl)cc1C(=O)NCCCO 35102405 ACPJWQGZXFYSMU-UHFFFAOYSA-N 243.690 1.461 0 40 BDAB COC(=O)[C@H]1Cc2[nH]c3ccc(N)cc3c2C1 217912221 WZTNWPABDRQDRX-SSDOTTSWSA-N 230.267 1.638 0 40 BDAB C[C@@H](c1ccccn1)N(CCO)C1CC1 79421744 UKWMZJHUYLTXTR-JTQLQIEISA-N 206.289 1.599 0 40 BDAB Cc1cc(C)cc(OC[C@H](O)CNC2CC2)c1 33465456 OHEVEUHLWQXBHG-CYBMUJFWSA-N 235.327 1.795 0 40 BDAB O=C(NC1CCCC1)N1CCSCC1 79009439 NCYJJBAZNHETHV-UHFFFAOYSA-N 214.334 1.687 0 40 BDAB Cc1ccc2c(=O)c3c([nH]c2c1C)CCNC3 70451507 LLZCTKBQMCOEKR-UHFFFAOYSA-N 228.295 1.791 0 40 BDAB NNCC1CC(OCc2ccccc2)C1 72208877 JKCAQDZEEYKNOC-UHFFFAOYSA-N 206.289 1.445 0 40 BDAB CCOC(=O)[C@@H]1CC(=O)N(c2cccc(N)c2)C1 45953448 YLGYEVCVAXYGIY-SECBINFHSA-N 248.282 1.185 0 40 BDAB CCOc1cc(N)ccc1[C@H]1CNC(=O)C1 199777196 JEWNGRQNBMVFII-MRVPVSSYSA-N 220.272 1.271 0 40 BDAB O=C([C@@H]1CCOC1)N1CC[C@H]2CCCC[C@H]21 89818707 MVWYBGNPMXDLIF-IJLUTSLNSA-N 223.316 1.814 0 40 BDAB Nc1n[nH]c(N)c1Cc1ccc(F)cc1 48564579 XYSULFKSTKWBJP-UHFFFAOYSA-N 206.224 1.304 0 40 BDAB N[C@@H](C(=O)O)c1c[nH]c2cccc(F)c12 82377398 FXZWFXZEKHYCIV-SECBINFHSA-N 208.192 1.391 0 40 BDAB Nc1ccc([C@H]2CCNC(=O)C2)cc1Cl 199777839 IILOPAXIZRQRPD-QMMMGPOBSA-N 224.691 1.916 0 40 BDAB CCc1cnccc1C(=O)N1CCCO1 97096158 SHOUJCMIGDBRAY-UHFFFAOYSA-N 206.245 1.422 0 40 BDAB CCN(CC)c1nc(C)cn2nc(C(=O)O)cc12 96516400 YTZKHYOXIQHLJX-UHFFFAOYSA-N 248.286 1.582 0 40 BDAB CNCCN1CC=C(c2ccccc2)CC1 96523936 COHLJSHMNIAJCT-UHFFFAOYSA-N 216.328 1.995 0 40 BDAB COc1ccccc1-c1c(N)cnn1CCO 96527571 PUWCVDMANVPPIU-UHFFFAOYSA-N 233.271 1.133 0 40 BDAB CCc1ncc(C(=O)O)c(-c2ccccn2)n1 96517105 QNZXKFCBNYKNGJ-UHFFFAOYSA-N 229.239 1.799 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1cc(F)cc(F)c1 97900472 CVNSCRDTIOTXQR-NOZJJQNGSA-N 241.281 1.868 0 40 BDAB Cn1nccc1CNCc1ccnn1C(F)F 256055137 ZIRCDBIZCAWTPN-UHFFFAOYSA-N 241.245 1.302 0 40 BDAB CCCn1ccnc1CN1C[C@H]2C[C@H](O)C[C@H]2C1 257204015 ASRLBBHYZAHKEO-ITGUQSILSA-N 249.358 1.496 0 40 BDAB CC(C)N1CC(c2nn(C)c3nccnc23)C1 257253081 JXMOFYLGZKETGD-UHFFFAOYSA-N 231.303 1.171 0 40 BDAB c1cn(-c2ccc(C[C@@H]3CCNC3)cn2)cn1 257268165 MKMMOANZWPIPLY-LBPRGKRZSA-N 228.299 1.419 0 40 BDAB COC(=O)[C@@H]1CN(C)C[C@H]1c1ccco1 252517034 ZBOTWDDBFUHQSN-RKDXNWHRSA-N 209.245 1.098 0 40 BDAB CC(C)C[C@H](NC(=O)NC(C)C)C(=O)O 2406428 CMROOTICCXFKRT-QMMMGPOBSA-N 216.281 1.193 0 40 BDAB O=C(NC[C@@H]1CCCO1)C(Cl)(Cl)Cl 2751498 BYQNTQKJMWQRBO-YFKPBYRVSA-N 246.521 1.652 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(N)C1 100133115 WVHBMTCLKVJTOE-LDYMZIIASA-N 212.293 1.345 0 40 BDAB COCCN(C)Cc1ccc(OC)cc1 53399478 RDKMLKJJHGXMRF-UHFFFAOYSA-N 209.289 1.773 0 40 BDAB CC1=NN(c2cnn(C)c2)C(=O)[C@H](C)C1 634623242 AHXHJYXOZGSFOJ-SSDOTTSWSA-N 206.249 1.169 0 40 BDAB NC(=O)c1cc(N2Cc3ccccc3C2)ccn1 132158114 XYTSHBRRIUGZII-UHFFFAOYSA-N 239.278 1.701 0 40 BDAB CCN1CCn2cnc(C(F)(F)F)c2C1 880269416 GVEABXURUYDHEV-UHFFFAOYSA-N 219.210 1.737 0 40 BDAB O=C(C[C@H]1COCCN1)c1cccs1 72314766 WCTHKLKZKKEHEP-QMMMGPOBSA-N 211.286 1.309 0 40 BDAB in-vitro COC(=O)c1ccc([C@H]2CCNC2)cc1 44135374 JIBSJYGJWVQJIM-NSHDSACASA-N 205.257 1.550 0 40 BDAB CC(C)CNC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 36650414 KJTPYFSBTLIESM-MFKMUULPSA-N 249.310 1.987 0 40 BDAB CCc1ccc([C@H](CC(=O)O)C(=O)O)cc1 39102362 MPAOWPAATTZDQI-JTQLQIEISA-N 222.240 1.892 0 40 BDAB in-vitro COc1ncccc1-c1cnc(N2CCC2)nc1 1239855386 CBFDSRHAUGSVCY-UHFFFAOYSA-N 242.282 1.757 0 40 BDAB CCOC(=O)[C@H](CC)C(=O)c1cccnc1 1718587 ZWLKICTTYJPHSR-SNVBAGLBSA-N 221.256 1.854 0 40 BDAB Cc1cnc(OC2CCN(C3COC3)CC2)nc1 1888834162 VKIBWYMTAUJTCD-UHFFFAOYSA-N 249.314 1.027 0 40 BDAB O=C1C[C@H](CO)CN1Cc1cc(F)cc(F)c1 1888842626 DMEKSZQXUJMMKB-VIFPVBQESA-N 241.237 1.306 0 40 BDAB Cc1nn(C(=O)c2ccccc2)nc1C 5537476 RSOVOIIMPNJDTA-UHFFFAOYSA-N 201.229 1.583 0 40 BDAB Cc1ncc(C(=O)NCc2ccccn2)c(C)n1 19936930 MDMNXBJXOXNDBG-UHFFFAOYSA-N 242.282 1.418 0 40 BDAB COC(=O)C(=O)c1c[nH]c2cccc(F)c12 162492150 DRVOGVLFLXFJPJ-UHFFFAOYSA-N 221.187 1.663 0 40 BDAB O=C(C1CC1)N1CCC[C@H](Oc2ccncc2)C1 575605567 KYTLFRYJAKYDCW-ZDUSSCGKSA-N 246.310 1.861 0 40 BDAB COc1cc(OCC(F)F)ccc1CO 1776010728 KDLYJKCVAAEWKR-UHFFFAOYSA-N 218.199 1.831 0 40 BDAB CN(CC1CCCCC1)[C@@H]1CCOC1=O 32753097 XBCDSTFJOPLQQS-LLVKDONJSA-N 211.305 1.814 0 40 BDAB COC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)C1CC1 2055719475 NVKQGMHTQYKRQJ-SDDRHHMPSA-N 239.315 1.049 0 40 BDAB CC(=O)NCCc1ccc(NC(C)=O)cc1 36426753 IAEBRIAQBZQTPQ-UHFFFAOYSA-N 220.272 1.324 0 40 BDAB C[C@H](Nc1cnccn1)[C@H]1CCCNC1 50163983 JWPLLEZZORFMOM-UWVGGRQHSA-N 206.293 1.277 0 40 BDAB NC1CCN(CCOc2ccc(F)cc2)CC1 20266788 HXVZSLARSJNJRQ-UHFFFAOYSA-N 238.306 1.628 0 40 BDAB in-vitro COc1cccc(-n2nc(C)cc2N)c1 20391637 PCIMICSSNUMFNE-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB COc1ccc([C@H](O)CC(=O)O)cc1OC 32106277 BGTJRHOBUSFVCL-MRVPVSSYSA-N 226.228 1.212 0 40 BDAB COc1ccccc1[C@H](CC(=O)O)C(=O)O 41243879 HKZGQIHZFKTWPN-QMMMGPOBSA-N 224.212 1.338 0 40 BDAB in-vitro COCC1=NN(c2nc3ccccc3[nH]2)C(=O)C1 22126859 DSVXLTYDEZJSSO-UHFFFAOYSA-N 244.254 1.302 0 40 BDAB CNCC(=O)N1C[C@@H](C)Oc2cc(F)ccc21 84788361 YYQIUAHUYZUHKB-MRVPVSSYSA-N 238.262 1.159 0 40 BDAB COc1cccc(C(=O)NC2=NCCS2)c1 30021 PJFRVUICGRPQMZ-UHFFFAOYSA-N 236.296 1.528 0 40 BDAB Cn1nnc(NC(=O)c2ccccc2Cl)n1 558127 MVLGYPJXCOOZAG-UHFFFAOYSA-N 237.650 1.116 0 40 BDAB CCN(CC)c1cc(=O)nc2ccccn12 1585307 PZYFRLZIGXCSLK-UHFFFAOYSA-N 217.272 1.541 0 40 BDAB NC[C@H](O)CSCc1ccc(Cl)cc1 1615379 LENRNEIYYCBCBL-JTQLQIEISA-N 231.748 1.893 0 40 BDAB in-vitro CCc1noc([C@H](C)N2C[C@@H](C)O[C@H](C)C2)n1 42651704 UXPFAMJPHFCUMF-BBBLOLIVSA-N 239.319 1.802 0 40 BDAB Cc1c(-c2csc(N)n2)sc2ncnn12 1398221 CILSYPHDMHALAO-UHFFFAOYSA-N 237.313 1.805 0 40 BDAB CCCOc1ccc([C@@](C)(N)C(=O)O)cc1 3208111 GOKXZTOMWWGHRR-GFCCVEGCSA-N 223.272 1.734 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1CN 107258521 DADYKTRZKFJROI-HTQZYQBOSA-N 218.272 1.293 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2NC(N)=O 100363060 OOPLNNMLLHEVPE-OPVBNTEQSA-N 210.277 1.049 0 40 BDAB c1nnc(SC2CCOCC2)s1 96003420 POJSDLZYEZCUCL-UHFFFAOYSA-N 202.304 1.809 0 40 BDAB C[C@@H](CC(=O)Nc1cccnc1)n1cncn1 28295786 ZJTGCQTUJAPVAW-VIFPVBQESA-N 231.259 1.263 0 40 BDAB CCOP(=O)(CC(OC)OC)OCC 2390178 XMORGWRBGODJMM-UHFFFAOYSA-N 226.209 1.871 0 40 BDAB C[C@H]1CCCC[C@@H]1Nc1ccc2nnnn2n1 12851036 KXZLZKQTTSPOOE-IUCAKERBSA-N 232.291 1.510 0 40 BDAB COCCc1nnc(NC(=O)C(C)(C)C)s1 59498700 AMUGZVOTQXSXFA-UHFFFAOYSA-N 243.332 1.712 0 40 BDAB Cc1nn(C)c(Cl)c1CN1CCOCC1 37460266 LEKBAWQTFCYLPF-UHFFFAOYSA-N 229.711 1.214 0 40 BDAB Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)O 12981410 RGHGISXYJTWAEH-UHFFFAOYSA-N 220.184 1.037 0 40 BDAB in-vitro Cc1cc(C(=O)NCCc2cccs2)[nH]n1 48674284 LULHRHFKGQNBLA-UHFFFAOYSA-N 235.312 1.752 0 40 BDAB CCS(=O)(=O)NCC1(c2ccccc2)CC1 48904032 DOMHQLNRJGHIPN-UHFFFAOYSA-N 239.340 1.658 0 40 BDAB CN1CCC[C@H]1CNC(=O)CC(F)(F)F 65516630 VAGYHHDLERIVKB-ZETCQYMHSA-N 224.226 1.149 0 40 BDAB CCOC(=O)/C=C/c1ccc(N(C)C)o1 4543014 LCVWDIIOCWIHLN-SOFGYWHQSA-N 209.245 1.922 0 40 BDAB CS(=O)(=O)NCC12CC3CC(CC(C3)C1)C2 14235657 UPMWBECSBWNIHW-UHFFFAOYSA-N 243.372 1.752 0 40 BDAB CN(C)C[C@@H](O)Cn1cc(C=O)c2ccccc21 6678105 HKIBIKPQJCRKLF-GFCCVEGCSA-N 246.310 1.376 0 40 BDAB COC(=O)c1cccc2c1O[C@H](C)C(=O)N2 71789944 GIGQICZQCCFCRQ-ZCFIWIBFSA-N 221.212 1.193 0 40 BDAB OCc1nc2c(Br)cc(F)cc2[nH]1 307151103 BYZXNRYODXTJRX-UHFFFAOYSA-N 245.051 1.957 0 40 BDAB CCCCS(=O)(=O)c1ncc(C)cn1 91576240 XPCKFXZVXHOYTE-UHFFFAOYSA-N 214.290 1.359 0 40 BDAB Cn1cc([C@H]2CCCN2CCn2cccn2)cn1 69662741 UBVBUVXZNVHVRL-CYBMUJFWSA-N 245.330 1.454 0 40 BDAB O[C@@H](CNCc1ncc[nH]1)Cc1ccccc1 66594062 GXUQTBNQYNTWPN-GFCCVEGCSA-N 231.299 1.103 0 40 BDAB O=C1CCN(c2ccccc2F)C(=O)N1 82681578 VWNSMWOBVRSCSP-UHFFFAOYSA-N 208.192 1.272 0 40 BDAB CCc1cc(N(C)CCC(=O)O)nc(C)n1 84081945 KTSURBYSUCNALT-UHFFFAOYSA-N 223.276 1.258 0 40 BDAB OCCNCCNCc1ccc(Cl)cc1 23263541 LIEGTVJMDMEZEJ-UHFFFAOYSA-N 228.723 1.012 0 40 BDAB CN1C(=O)C[C@@](C)(C(=O)O)c2ccc(F)cc21 62712440 ASXBBOBABUKKRE-GFCCVEGCSA-N 237.230 1.535 0 40 BDAB NCCc1cc(-c2ccc(F)cc2)[nH]n1 41141881 DDAXFQSWMVSKIL-UHFFFAOYSA-N 205.236 1.717 0 40 BDAB NCCO[C@@H]1CCN(Cc2ccccc2)C1 61702337 VPLOUQLMYCNBOS-CYBMUJFWSA-N 220.316 1.236 0 40 BDAB Cc1cc(C)nc(OC2CCNCC2)n1 51865438 RONCYNMBBPQIQM-UHFFFAOYSA-N 207.277 1.224 0 40 BDAB CC1=C(c2nnn[nH]2)C(=O)OC12CCCCC2 33821637 RYCQNGSPGNVJEO-UHFFFAOYSA-N 234.259 1.233 0 40 BDAB O=C(O)c1cc(O)n(-c2ccccc2Cl)n1 33606245 VEFKEOWSPIJFQI-UHFFFAOYSA-N 238.630 1.930 0 40 BDAB O=C(N[C@@H]1C[C@H]1c1ccsc1)c1cncnc1 530001872 XZEXANMLNOWBIH-WDEREUQCSA-N 245.307 1.824 0 40 BDAB C[C@H](c1ccccn1)N(CCN)C1CC1 79421760 DBWCPHOHJSCLQA-SNVBAGLBSA-N 205.305 1.566 0 40 BDAB FC(F)Cn1cc(Br)cn1 38074865 NEZQCHLMQBJZIM-UHFFFAOYSA-N 211.009 1.911 0 40 BDAB CCN(CC(=O)O)Cc1cccc(F)c1 37979992 PJJWHGFODYRSJU-UHFFFAOYSA-N 211.236 1.732 0 40 BDAB COc1ccccc1NC[C@@H]1COCCN1 216592495 MWUHJKHQGRPYKN-SNVBAGLBSA-N 222.288 1.096 0 40 BDAB C[C@H]1CN(Cc2ccccc2F)CCN1 71511155 UONVHGUETUAYJV-JTQLQIEISA-N 208.280 1.619 0 40 BDAB O=Cc1ccc(OCCn2cccn2)cc1 33421478 PSOXLAXCJQQCHR-UHFFFAOYSA-N 216.240 1.775 0 40 BDAB Cc1ccnc(C2CN(c3ccnc(C)n3)C2)n1 72381918 CRIPQWPUGLDOEY-UHFFFAOYSA-N 241.298 1.487 0 40 BDAB Cc1cc2c(s1)c1cnn(C)c(=O)c1n2C 72373461 NVKNPNHNFQHFGC-UHFFFAOYSA-N 233.296 1.795 0 40 BDAB O=C(O)c1nnc(-c2cccnc2)s1 83286629 LTZAYBFDBMPLSV-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB COC(=O)[C@@H]1CCN[C@@H]1c1ccc(OC)cc1 49587280 ZIFNSVMYHQPTFI-VXGBXAGGSA-N 235.283 1.519 0 40 BDAB CC(C)N1CC[C@H](S[C@H]2CCO[C@@H]2C)C1=O 195545497 KUPPAURVHJWCIB-VWYCJHECSA-N 243.372 1.906 0 40 BDAB COCCCN(C)C(=O)N(C)C1CCC1 195576883 KSDPBXMMWOLHKL-UHFFFAOYSA-N 214.309 1.559 0 40 BDAB C[C@@H]1CNC[C@H](CNC(=O)OC(C)(C)C)C1 84237617 WIBUZVNGCRFGHO-VHSXEESVSA-N 228.336 1.757 0 40 BDAB CC(=O)Oc1cc(C=O)cc(OC(C)=O)c1 34255652 MGGJRYRHTJRODD-UHFFFAOYSA-N 222.196 1.350 0 40 BDAB CNC[C@H]1CCCN(C(=O)CC(F)(F)F)C1 40594651 CREXMXBFGGYFSI-MRVPVSSYSA-N 238.253 1.397 0 40 BDAB CC(C)N(CC(=O)O)[C@@H]1CCCC[C@@H]1N(C)C 83318596 ZANVSWOMLJAJEM-NWDGAFQWSA-N 242.363 1.654 0 40 BDAB N[C@H](c1ccc(F)cc1)c1nc(C2CC2)n[nH]1 95533325 BUBRZJZHHGMWCJ-SNVBAGLBSA-N 232.262 1.869 0 40 BDAB O=C1CCCC2(CCN(Cc3ccoc3)CC2)N1 96047385 GOXCVUZWJACGNB-UHFFFAOYSA-N 248.326 1.914 0 40 BDAB C1=CC[C@@H]2CN(c3cnccn3)C[C@H]2C1 96429672 MXBSQAQTRPUOLS-GHMZBOCLSA-N 201.273 1.879 0 40 BDAB CC(C)c1nc2ccncc2n1C[C@@H]1CO1 95096476 UQXWBEOJMFFDDQ-SECBINFHSA-N 217.272 1.954 0 40 BDAB CSc1nc(-c2ccc3c(c2)OCCO3)n[nH]1 96500053 KFMQFCDMFHCTKP-UHFFFAOYSA-N 249.295 1.965 0 40 BDAB C[C@@H]1OCC[C@@H]1[S@@](=O)Cc1nccs1 97229599 FXNXMKZSDDTYLF-RDOZXCAGSA-N 231.342 1.569 0 40 BDAB CCn1ccn(-c2ccc(C(=O)O)cc2)c1=O 96516009 RXXQZYXFTOQPPV-UHFFFAOYSA-N 232.239 1.357 0 40 BDAB COC(=O)c1ccc(OC(C)C)nc1C=O 96511191 GDZCBPGXTAPZMI-UHFFFAOYSA-N 223.228 1.468 0 40 BDAB O=C(NC[C@@H]1CO1)[C@H]1C[C@H]1c1ccccc1 95097027 PDXKWUVLPMSSRR-WOPDTQHZSA-N 217.268 1.305 0 40 BDAB O=C1Nc2ccccc2C(=O)N2C(=O)CCC[C@@H]12 95115681 VJYIDEONFRBWLM-JTQLQIEISA-N 244.250 1.160 0 40 BDAB Clc1cnc(NCC2CCNCC2)nc1 95070042 SXMZYFJADICNMP-UHFFFAOYSA-N 226.711 1.542 0 40 BDAB Oc1cc(O)cc(N2CCSCC2)c1 95081432 GLRWXOVWJCSBQU-UHFFFAOYSA-N 211.286 1.651 0 40 BDAB CC(C)(C)Cn1ccc([C@H](O)CCO)n1 242400337 AUWHENGWWWIGFS-SNVBAGLBSA-N 212.293 1.345 0 40 BDAB C[C@]12CCN(CC3CCC3)[C@H]1CCC(=O)N2 257269736 MREGLHYZFLQYQY-AAEUAGOBSA-N 222.332 1.530 0 40 BDAB CCOCCCNCc1cnn(CC(F)F)c1 256051633 JYPUUAAEEUGGDO-UHFFFAOYSA-N 247.289 1.664 0 40 BDAB Cc1cc(C(F)(F)F)nc(N2CCOCC2)n1 215032 YCRMDJKGGJCQMH-UHFFFAOYSA-N 247.220 1.640 0 40 BDAB COC(=O)C1(C)CC(NC(=O)OC(C)(C)C)C1 575447648 BBOWAFRNFZDNDA-UHFFFAOYSA-N 243.303 1.853 0 40 BDAB Cc1ccsc1-c1cn(CCO)nn1 656435793 JEIMBYYKQZUTPY-UHFFFAOYSA-N 209.274 1.307 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@H](C)C(=O)O 59587947 GFJATYWLXLZSCZ-SSDOTTSWSA-N 217.265 1.717 0 40 BDAB in-vitro C[C@@H](CN1CCCC1=O)NCC(C)(C)C 41051432 MNCNEAMMGDXWRU-JTQLQIEISA-N 212.337 1.633 0 40 BDAB CO[C@@H]1CCC[C@H](Oc2ccnc(N)n2)C1 87848770 UCUBNYFFAAJULV-BDAKNGLRSA-N 223.276 1.395 0 40 BDAB in-vitro CC(C)=CC/C=C1\CC[C@@H]2C(=O)NNC(=O)[C@H]2C1 4025533 MZHLVDSULNRDBL-AMYKANGRSA-N 248.326 1.846 0 40 BDAB biogenic CC(C)(C)OC(=O)N1C[C@@H](O)CCC12CC2 616567975 PWLIWKPGTSURNH-VIFPVBQESA-N 227.304 1.911 0 40 BDAB COC(=O)c1c[nH]c2c(Cl)ncnc12 238335791 FVWYLRPSQZZUBV-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB C[C@@H](C(=O)O)c1ccc2n[nH]c(C(=O)O)c2c1 34371259 IGWARWVTLONLGM-RXMQYKEDSA-N 234.211 1.449 0 40 BDAB COC(=O)C[C@H](O)c1nc2ccccc2[nH]1 11735081 LJVTWVWWHKILKL-VIFPVBQESA-N 220.228 1.159 0 40 BDAB CCCCS(=O)(=O)N1CCC[C@H](C)C1 5217430 AOKHUNVDDLTVSP-JTQLQIEISA-N 219.350 1.848 0 40 BDAB C/C(=C\C(=O)O)CCC[C@@H](C)C(=O)O 15120760 VNSKHKIHRLWODC-HYDMIIDASA-N 200.234 1.908 0 40 BDAB biogenic CNCC(=O)Nc1ccc(Cl)cc1C 19479501 NAJGSPVBKJEVCJ-UHFFFAOYSA-N 212.680 1.806 0 40 BDAB Cc1ccc(C(=O)NCC(F)(F)F)c(O)c1 19838982 NYMRCBGHKGJGMX-UHFFFAOYSA-N 233.189 1.993 0 40 BDAB C[C@H]1CCC[C@H](N2CNC(=S)NC2)[C@@H]1C 19858570 MTYRAVRZCHGACG-AEJSXWLSSA-N 227.377 1.506 0 40 BDAB CN(C)C(=O)N[C@@H]1CCc2ccccc21 5217583 YNXMONFYHPWUOT-LLVKDONJSA-N 204.273 1.945 0 40 BDAB Cn1cc(NC(=O)c2cccc3cn[nH]c23)cn1 25309202 VDIIQPIXVUANEC-UHFFFAOYSA-N 241.254 1.549 0 40 BDAB O=C(c1ccoc1)N1CCOc2ncccc21 89807758 GAWNTAZCSCGQDU-UHFFFAOYSA-N 230.223 1.714 0 40 BDAB CC(=O)NC1CCN(Cc2ccco2)CC1 92670041 WMSICZBBLJLRGP-UHFFFAOYSA-N 222.288 1.380 0 40 BDAB CN1CC[C@H](Oc2ncnc3cc(F)ccc23)C1 585655206 WULJNVQFFPQTDC-JTQLQIEISA-N 247.273 1.852 0 40 BDAB CCN1CCC[C@@H](NCc2c[nH]nc2C)C1 40502720 XERDKYKXOQOEOQ-GFCCVEGCSA-N 222.336 1.292 0 40 BDAB CCc1nnsc1C(=O)NC[C@@H]1C[C@@H]1C 32386030 FDWZJPZANRXRIW-BQBZGAKWSA-N 225.317 1.486 0 40 BDAB CCC(=O)NCc1ccnc(-n2cccn2)c1 32828346 MKHDYCSPHVKOBV-UHFFFAOYSA-N 230.271 1.294 0 40 BDAB Cc1cc(C(=O)NCCc2ccc(F)cc2)[nH]n1 54058040 LFUFPJRGZYXZFC-UHFFFAOYSA-N 247.273 1.830 0 40 BDAB Cn1nccc1CNC(=O)COc1ccccc1 23193538 FMFVOTNICPVUIM-UHFFFAOYSA-N 245.282 1.115 0 40 BDAB CC(=O)N1C[C@H](C)C(=O)Nc2ccccc21 84284 SWNSVADMLMQOJW-QMMMGPOBSA-N 218.256 1.628 0 40 BDAB CC(C)NC(=O)c1noc2c1CCCC2 426326 SMYLSWDPEYMXOH-UHFFFAOYSA-N 208.261 1.692 0 40 BDAB O=C(O)c1ccc(CC2C[C@@H]3CC[C@H](C2)N3)nc1 77010549 TVQSIDQNBIOENJ-MVCUKOFQSA-N 246.310 1.853 0 40 BDAB CCC[C@H](C)[C@]1(C)C(=O)NC(=O)N(C)C1=O 1634046 UITOSQGEGYAGQL-WRWORJQWSA-N 226.276 1.137 0 40 BDAB CCCC1(C[C@H](C)CC)C(=O)NC(=O)NC1=O 1716683 IHGCUUHZJSCJGN-MRVPVSSYSA-N 240.303 1.575 0 40 BDAB CCN(CC)Cc1nc2ccccc2c(=O)[nH]1 1023923 KMFINMCSPDYJHD-UHFFFAOYSA-N 231.299 1.765 0 40 BDAB C[C@](CN)(c1ccccc1)N1CCOCC1 59842768 BVNIWEOVDSFNBP-ZDUSSCGKSA-N 220.316 1.193 0 40 BDAB O=C(NC(=O)[C@@H]1CCCCC1=O)c1ccccc1 1463396 MEHLKZCCDKLFJV-LLVKDONJSA-N 245.278 1.702 0 40 BDAB CCn1cc(NC(=O)NC[C@@H]2CCOC2)cn1 43636766 BTABVPGDDMPFBK-VIFPVBQESA-N 238.291 1.061 0 40 BDAB O=C(O)CCCCc1nc2ccccc2[nH]c1=O 8618485 WULBAGPRHIQARO-UHFFFAOYSA-N 246.266 1.721 0 40 BDAB O=C(NC[C@H](O)c1ccccc1)c1ccncc1 35108508 ACDXIXHZLFGLRR-ZDUSSCGKSA-N 242.278 1.545 0 40 BDAB COc1ccc(-c2nnc(CN)s2)cc1 57513772 FAUGYNRUUXYXSS-UHFFFAOYSA-N 221.285 1.672 0 40 BDAB COc1cc(OC)c([C@@H]2C[C@@H]2CN)c(OC)c1 54587017 XUNXISWRMRSWND-PSASIEDQSA-N 237.299 1.775 0 40 BDAB O=C1O[C@@H]2[C@@H]3Cc4ccccc4N2[C@H]1C3 104273524 LZNXMMFFNVTYSO-DVVUODLYSA-N 201.225 1.321 0 40 BDAB O=C([C@@H]1CCCN1)N1CCc2ccccc2C1 11754398 XVQFBLXWWPWKBC-ZDUSSCGKSA-N 230.311 1.323 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1cccc(N)c1 11851267 CUVQEBMZBSDXLE-QMMMGPOBSA-N 228.317 1.346 0 40 BDAB in-vitro CCCNC(=O)c1ccc2nccnc2c1 12926354 ZXKZPLPMSGSBMD-UHFFFAOYSA-N 215.256 1.770 0 40 BDAB COC1CCN([C@@H]2CCCC[C@H]2N)CC1 37266113 MUSCNOITVGNPJL-VXGBXAGGSA-N 212.337 1.367 0 40 BDAB in-vitro CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C(=O)O)O1 83250297 LCUKHUMNWGIQJL-SFYZADRCSA-N 245.275 1.143 0 40 BDAB CCOc1ccc(S(=O)(=O)N(C)CC)cn1 96005780 GLASGGHIFPTJMA-UHFFFAOYSA-N 244.316 1.121 0 40 BDAB O=C(Nc1ccccc1)N1CCC(O)CC1 6344453 SZOQYJLMWUEOGD-UHFFFAOYSA-N 220.272 1.675 0 40 BDAB C[C@@H](NC(=O)C1CCOCC1)c1ccncc1 69632841 YSNGQJDSBLMULL-SNVBAGLBSA-N 234.299 1.685 0 40 BDAB C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1 82164342 WKMNQHVVKMVXIL-DTWKUNHWSA-N 214.309 1.509 0 40 BDAB CN(CCCC(=O)O)C(=O)C[C@@H]1CCCCO1 82247368 LKRLYDLASOYCCB-JTQLQIEISA-N 243.303 1.269 0 40 BDAB c1cncc(-c2ncnc3c2CCNCC3)c1 306142723 XHMHBZWAUXYSKN-UHFFFAOYSA-N 226.283 1.227 0 40 BDAB Cc1ccccc1CN1CCO[C@H](CN(C)C)C1 69840647 MPGCLBFVJYGJLP-OAHLLOKOSA-N 248.370 1.757 0 40 BDAB O=C(O)CCc1ccc(O)c2ncccc12 26506494 WPAQHRDBFJMQSG-UHFFFAOYSA-N 217.224 1.958 0 40 BDAB Cc1ccc(OCC(=O)Nc2nonc2C)cc1 8915135 ITRIJZIOTKQKFF-UHFFFAOYSA-N 247.254 1.704 0 40 BDAB COC[C@@H](C)OC(=O)c1ccnc(N(C)C)c1 97164152 DGJTWTWWPBQOQN-SECBINFHSA-N 238.287 1.339 0 40 BDAB CC(=O)c1csc(C(=O)N2CCCO2)c1 97109244 SKGFVHDMPVVBEM-UHFFFAOYSA-N 225.269 1.728 0 40 BDAB O=C(CCc1cccs1)NCc1cn[nH]n1 97212806 KVKCLTLGEIZBOL-UHFFFAOYSA-N 236.300 1.115 0 40 BDAB COCCC(=O)N[C@@H](c1nccc(C)n1)C1CC1 95979738 FWMJGTOOAMYZNK-GFCCVEGCSA-N 249.314 1.389 0 40 BDAB O[C@@H](C[C@H]1COCCN1)c1cccs1 74941929 VVTOKYYKQAEMMG-IUCAKERBSA-N 213.302 1.160 0 40 BDAB in-vitro CCOCC(=O)NCCc1ccc(F)cc1 9907368 SXUIIMLUTRXDEI-UHFFFAOYSA-N 225.263 1.521 0 40 BDAB CCN1CCN(C(=O)CCc2ccccc2)CC1 23379274 ZKLZTPOIMBMYSK-UHFFFAOYSA-N 246.354 1.783 0 40 BDAB CCn1nc(N)cc1C(=O)NCc1ccccc1 408716253 KLBBKGFAFMAURO-UHFFFAOYSA-N 244.298 1.415 0 40 BDAB CN[C@@H](C(N)=O)c1cccc(Cl)c1Cl 37869854 QHBCCYJZPRPRAK-MRVPVSSYSA-N 233.098 1.739 0 40 BDAB C=CC(=O)Nc1ccc(F)c(C(=O)O)c1 37012985 TVUGZFAXCRPGCZ-UHFFFAOYSA-N 209.176 1.648 0 40 BDAB CCC[C@@H](N)C(=O)N1CCc2sccc2C1 36872621 CXTITQMOQKFTEG-SNVBAGLBSA-N 238.356 1.760 0 40 BDAB CC(C)c1cc(C[C@]2(C(=O)O)CCCO2)on1 72343647 QMWKJGYNVXNXPB-LBPRGKRZSA-N 239.271 1.974 0 40 BDAB O=C(O)/C=C\S(=O)(=O)Cc1ccccc1 31723589 HMSHAXGBKLEBMO-SREVYHEPSA-N 226.253 1.200 0 40 BDAB O=C(O)c1cc(N2CCc3ccccc32)ncn1 71550429 ZEWQYTRYWGCUIH-UHFFFAOYSA-N 241.250 1.869 0 40 BDAB CSc1nccc(N2CCCC[C@@H]2CO)n1 72203393 YANXXMMCDVKMKO-SECBINFHSA-N 239.344 1.550 0 40 BDAB CN[C@@H](CO)c1cccc(C(F)(F)F)c1 38121291 VCPBQYAPSYZGLN-VIFPVBQESA-N 219.206 1.958 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1ccc(F)cc1 75418445 OZNZRGYPCXWEAQ-LDYMZIIASA-N 245.319 1.649 0 40 BDAB C[C@@H]1C[C@@H]2CCCC[C@@H]2N1CCOCCO 75837652 AEKYJAVJPHURDG-AGIUHOORSA-N 227.348 1.648 0 40 BDAB C[C@H](O)[C@@H](C)SCC(=O)NCC1CCC1 79062305 CYAKJBFDMZNGRA-DTWKUNHWSA-N 231.361 1.405 0 40 BDAB CN1CCN(c2ccc3cccc(O)c3n2)CC1 41669472 MOFDRKQXTIFECB-UHFFFAOYSA-N 243.310 1.692 0 40 BDAB Cc1ccccc1CN(C(=O)[C@H](C)N)C1CC1 79420594 JWHGGHRDQPRNBL-NSHDSACASA-N 232.327 1.833 0 40 BDAB Cc1cccc(C)c1NC(=O)c1cc(N)n[nH]1 80634653 YWSHDMNKPQXWOS-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB CCOC(=O)Cc1c(C)n[nH]c1OCC(C)C 225792928 PFLVSHQNNFMOKC-UHFFFAOYSA-N 240.303 1.859 0 40 BDAB COCc1nn([C@H]2C=CCCC2)c(=O)o1 89420488 VTLNUIBHKKHHKE-QMMMGPOBSA-N 210.233 1.264 0 40 BDAB CCC(=O)N1CCc2cc(C(=O)N(C)C)ccc21 44976578 VAHBWROOHBFBTD-UHFFFAOYSA-N 246.310 1.688 0 40 BDAB O=C(O)C1CCN(c2cc(C3CC3)n[nH]2)CC1 96517176 OCEBOLRVQAFVIX-UHFFFAOYSA-N 235.287 1.588 0 40 BDAB Cc1nn(C)c(C)c1CN(C)C[C@@H]1CCCN1 96523700 CBTFPAXJJNYEKD-LBPRGKRZSA-N 236.363 1.221 0 40 BDAB Cc1nc(OCC2CC2)cc(C(=O)O)n1 96524172 OQHKRTGFWKJNOS-UHFFFAOYSA-N 208.217 1.272 0 40 BDAB CC1CC(NC(=O)N2CC[C@]3(CCOC3)C2)C1 98019097 DEMILSJDLWOMHC-XIVSLSHWSA-N 238.331 1.607 0 40 BDAB Nc1nnc(-c2ccnc(Cl)c2)s1 91692274 TVSGIIMMTMDKRU-UHFFFAOYSA-N 212.665 1.836 0 40 BDAB CC(=O)N1CCO[C@@H](c2ccccc2)C1 36076013 DWUJLMXIWWZVAV-GFCCVEGCSA-N 205.257 1.606 0 40 BDAB CC(C)(C)OC(=O)Nc1cncc(CO)c1 95705279 HSMGIVUHPSVZDH-UHFFFAOYSA-N 224.260 1.921 0 40 BDAB Cc1nc(N2CC[C@H](N)C2)c2ccccc2n1 96516017 UWCOXYYPAUZJPX-JTQLQIEISA-N 228.299 1.476 0 40 BDAB N[C@@]1(C(=O)O)CC[C@@H]1Cc1ccccc1 242548264 LGMCJQMBKUJNMU-PWSUYJOCSA-N 205.257 1.421 0 40 BDAB CN(C)[C@H]1CC[C@H](N(CC(=O)O)C2CC2)CC1 242495964 GVNQGHAYNYPCDX-XYPYZODXSA-N 240.347 1.408 0 40 BDAB NC(=O)c1cnc(O[C@H]2CCOC2)c(Cl)c1 253406782 UXICHPHEEXIXJJ-ZETCQYMHSA-N 242.662 1.002 0 40 BDAB O=C(O)c1n[nH]c2c1C[C@H](C(F)(F)F)CC2 669370751 VZVHDTOXTKLVHU-SCSAIBSYSA-N 234.177 1.775 0 40 BDAB CCCCN(CC)C(=O)c1ccc(O)nn1 28664155 QGUAFUBXMNKKFJ-UHFFFAOYSA-N 223.276 1.444 0 40 BDAB COCCN1CC[C@H](NCc2cccc(C)c2)C1 71886616 OLMYQNPCVPNDEW-HNNXBMFYSA-N 248.370 1.805 0 40 BDAB NC(=O)c1sc(Br)cc1N 95761056 OENVOVSDQLMDDA-UHFFFAOYSA-N 221.079 1.192 0 40 BDAB CC[C@H](COC)NCc1csc(N(C)C)n1 96478982 PJPOPMYATALDPF-SECBINFHSA-N 243.376 1.724 0 40 BDAB O=C(NCC[C@H]1CCCCO1)NC1CC=CC1 97055176 LBOJOCFQDDVIKU-GFCCVEGCSA-N 238.331 1.963 0 40 BDAB CCC(=O)NC[C@H](C)CC1(C)OCCO1 97594298 FOYWZNIINGDVJZ-SECBINFHSA-N 215.293 1.302 0 40 BDAB CCOc1cc(NCc2ncoc2C)ncn1 97096882 KXXSTLKDOWJCQF-UHFFFAOYSA-N 234.259 1.784 0 40 BDAB CC(=O)Nc1ncc(Br)c(C)n1 19872867 JVFPERNZGIUWIB-UHFFFAOYSA-N 230.065 1.506 0 40 BDAB Cc1cc(C)cc(CN2C(=O)C=CC2=O)c1 226792476 ZHEWWPMFETXBDJ-UHFFFAOYSA-N 215.252 1.728 0 40 BDAB CCOc1ccc(C(=O)N(C)C)cc1N 20155573 PZUNHAQIWULEDB-UHFFFAOYSA-N 208.261 1.369 0 40 BDAB in-vitro CCOc1ccc(NC(C)=O)cc1C(=O)OC 21992492 OKRMRXNMLJYJJV-UHFFFAOYSA-N 237.255 1.830 0 40 BDAB Cc1cccc(C)c1NC(=O)CSC(=N)N 5548767 GNLRCNVSCRQBPV-UHFFFAOYSA-N 237.328 1.869 0 40 BDAB C[C@H](OC(=O)c1ccccc1)C(N)=S 5425006 ZZQFVQROLNTRMG-ZETCQYMHSA-N 209.270 1.518 0 40 BDAB CCO[P@@](=O)(O)OC[C@H]1COC(C)(C)O1 5463182 RALQPKBCONMLLZ-SSDOTTSWSA-N 240.192 1.291 0 40 BDAB C[C@@H]1C(=O)O[C@H](C(Cl)(Cl)Cl)N1C 5808401 MXPCYMUHJPBPQQ-NQXXGFSBSA-N 232.494 1.560 0 40 BDAB COc1nc(C)c(Br)c(O)n1 14982267 QOOWQXAFRNALKR-UHFFFAOYSA-N 219.038 1.262 0 40 BDAB COc1ccc(Cn2c(C)cc(O)cc2=O)cc1 16268893 YHOPEGSOZDTBMB-UHFFFAOYSA-N 245.278 1.919 0 40 BDAB O=C(CC1CC1)NCC1(O)Cc2ccccc2C1 225715511 UEMQQDSDLQCSHD-UHFFFAOYSA-N 245.322 1.433 0 40 BDAB CCc1ccc2c(c1)N(CC(=O)O)C(=O)CO2 8411832 ONGTZAKOMXKLKZ-UHFFFAOYSA-N 235.239 1.059 0 40 BDAB c1cncc(-c2n[nH]c([C@H]3CCCNC3)n2)c1 12114032 KHBKSNQUUZMONT-JTQLQIEISA-N 229.287 1.334 0 40 BDAB C[C@H]1CN(c2cc(N(C)C)ncn2)C[C@H](C)O1 390830252 JSFMWPABLOKHIM-UWVGGRQHSA-N 236.319 1.156 0 40 BDAB CCCCNC(=O)CCNC(=O)c1ccccc1 10463242 AKUOVHBBCOLZCA-UHFFFAOYSA-N 248.326 1.723 0 40 BDAB CC[C@@H]1CN(Cc2noc(C(C)C)n2)CCO1 53607351 ZBVLZDHMXKOVGU-SNVBAGLBSA-N 239.319 1.804 0 40 BDAB Cc1cc(C)nc(O[C@@H]2CN3CCC2CC3)n1 585651677 PCBRWCFISHKTLD-GFCCVEGCSA-N 233.315 1.566 0 40 BDAB COC(=O)CCC(=O)c1ccc2c(c1)CCO2 43368610 IKYWYAMZSJIKJM-UHFFFAOYSA-N 234.251 1.757 0 40 BDAB O=C(O)[C@@H](c1ccccc1)C1(O)CCC1 1577591 AAEQHELGUQCYGL-SNVBAGLBSA-N 206.241 1.770 0 40 BDAB O=C(O)c1cc(O)n(-c2ccc(Cl)cc2)n1 100010326 KTMYXXQWWSANLJ-UHFFFAOYSA-N 238.630 1.930 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(N)C2 100006701 NZJKEPNCNBWESN-NXEZZACHSA-N 226.320 1.876 0 40 BDAB CCN1C(=O)[C@H](NC(C)=O)c2cc(C)ccc21 100291697 UARZAJIDVGDPNY-GFCCVEGCSA-N 232.283 1.539 0 40 BDAB C[C@@H](O)C[C@@H](Sc1ccccn1)C(=O)O 40498058 IFGCWRPBGGNIDR-HTQZYQBOSA-N 227.285 1.398 0 40 BDAB CCc1nnsc1C(=O)N1CCC(C)CC1 40464644 URUNJEOJJWCQKO-UHFFFAOYSA-N 239.344 1.973 0 40 BDAB CC(=O)Nc1ccccc1[C@H]1COC(=O)C1=N 101547579 UCFLEARPUOBYEX-SECBINFHSA-N 232.239 1.305 0 40 BDAB CNC(=O)CN(C)[C@H](C)c1cc(F)ccc1F 52075227 QYRMFWURZWZJJD-MRVPVSSYSA-N 242.269 1.704 0 40 BDAB O=C(O)C[C@@H]1CCCN1C(=O)c1ccncc1 42144147 DRVGOYBWZADVRD-JTQLQIEISA-N 234.255 1.161 0 40 BDAB CC(C)[C@@H](NC(=O)CC1CCCC1)C(=O)O 21965880 CVQKUXZXBHQYBS-LLVKDONJSA-N 227.304 1.792 0 40 BDAB CCN1C(=O)/C(=C/c2ccco2)N(C)C1=S 555175 SKZHBWJQPHDDEM-CLFYSBASSA-N 236.296 1.699 0 40 BDAB CCNC(=O)N[C@@H](C)COCC(C)C 84791068 SIJLTFXNBHVNLW-VIFPVBQESA-N 202.298 1.367 0 40 BDAB CCOC(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1C 42463878 SFUYLSGCFYNBDJ-VHSXEESVSA-N 242.319 1.427 0 40 BDAB CC(=O)Nc1nonc1NC(=O)c1ccccc1 113925 JMAQDMFYTUKFLV-UHFFFAOYSA-N 246.226 1.280 0 40 BDAB CC1(CC(=O)O)O[C@H]2CCCCC[C@H]2O1 1709102 BKWIJAJZAZNLHX-SLHIUPAKSA-N 214.261 1.925 0 40 BDAB in-vitro C=CC(=O)NC1CC(C)(C)NC(C)(C)C1 34347731 REKHXRWEQQXQLZ-UHFFFAOYSA-N 210.321 1.598 0 40 BDAB CC(C)=CCN1N=C(c2ccccc2)[C@H](O)O1 4127700 XPVTXVIZMFCAHR-CYBMUJFWSA-N 232.283 1.923 0 40 BDAB OC1(c2cnc3ccccc3c2)CCNCC1 55189670 WFXBXFIBOGFREF-UHFFFAOYSA-N 228.295 1.806 0 40 BDAB C[C@@H](CC(=O)Nc1ccccn1)N1CCCC1 1398905 AELNGBFNKLFIAV-NSHDSACASA-N 233.315 1.895 0 40 BDAB Cc1cc(NC(=O)NCC2CCC2)n(C)n1 43432618 YFRGRBWDASWZTE-UHFFFAOYSA-N 222.292 1.650 0 40 BDAB COC(=O)[C@@H](C)Oc1ccccc1OC 1459105 LUHNVBLQLUWKGK-MRVPVSSYSA-N 210.229 1.636 0 40 BDAB CCCNC(=O)[C@H](C)NCCC(C)C 34937354 BHYWYIOITLUAHY-JTQLQIEISA-N 200.326 1.537 0 40 BDAB CCC[C@H](C)C(=O)N[C@@H](C)[C@H](C)n1cncn1 108079613 ADSYBVSMXWNSEL-DCAQKATOSA-N 238.335 1.780 0 40 BDAB Cn1cc(Nc2nccc(C(F)(F)F)n2)cn1 48356565 CBLKEYMIFHSVAV-UHFFFAOYSA-N 243.192 1.973 0 40 BDAB COC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 12905594 PZNCLMQFFHIZJL-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB O=c1[nH]c2c(C(F)(F)F)cccc2c(=O)o1 62821933 FWLOMSMDWVUGDL-UHFFFAOYSA-N 231.129 1.500 0 40 BDAB O=C(O)CNCc1cccc(C(F)(F)F)c1 20376444 NKWVMLMHGMOLKT-UHFFFAOYSA-N 233.189 1.880 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@@H](C)c1ccccc1C 13006684 IPGUBFFQDNHKAH-WDEREUQCSA-N 248.326 1.697 0 40 BDAB CCS(=O)(=O)Nc1cc(C(=O)O)ccc1C 2637900 GRPRVMJSYQQXIJ-UHFFFAOYSA-N 243.284 1.455 0 40 BDAB CS(=O)(=O)N[C@H]1CCOc2ccccc21 48903495 GLQMCOZZWSNYPN-VIFPVBQESA-N 227.285 1.059 0 40 BDAB COc1ccc(-c2nnn[nH]2)cc1-n1cccn1 39389376 FMNNGONMMBBABB-UHFFFAOYSA-N 242.242 1.061 0 40 BDAB O=C(CCNc1ncccn1)Nc1cccnc1 13725345 ZFWBCKVCXLSLTH-UHFFFAOYSA-N 243.270 1.312 0 40 BDAB C[C@H]1CCCC[C@@H]1OCCNS(C)(=O)=O 65539902 LYYZMAPCTAGLAJ-UWVGGRQHSA-N 235.349 1.131 0 40 BDAB CC(=O)Nc1ccc(CCN2CCNCC2)cc1 19681528 IISWNLCTUZJDGF-UHFFFAOYSA-N 247.342 1.093 0 40 BDAB CNCc1nc([C@H](C)OCC(C)C)no1 71790857 OQNKVNWMYAFYLA-QMMMGPOBSA-N 213.281 1.523 0 40 BDAB in-vitro CCOCCC(=O)Nc1cc(C)cnc1OC 96445038 ZTLYPJUDBIQQGC-UHFFFAOYSA-N 238.287 1.764 0 40 BDAB COCCN1CCC[C@H]1CN1CCCCC1 69033197 UDPOYLGLZMMNEY-ZDUSSCGKSA-N 226.364 1.583 0 40 BDAB Cc1nnc(CN[C@@H](C)[C@H](C)n2cccn2)o1 70008617 JQBUTONZWXNORF-IUCAKERBSA-N 235.291 1.314 0 40 BDAB CCC(CC)CN(CC)S(C)(=O)=O 70226763 MBKXFNWJVOVCDE-UHFFFAOYSA-N 207.339 1.704 0 40 BDAB CC(C)(C)OC(=O)NCc1ccnc(N)n1 70461082 RADYSDZDQYQKRV-UHFFFAOYSA-N 224.264 1.084 0 40 BDAB O=C(O)c1ccn(CCc2ccccc2)n1 70707567 IKXZQEQXYLLBPJ-UHFFFAOYSA-N 216.240 1.824 0 40 BDAB CCCn1cc(NC(=O)Nc2ccn(C)n2)cn1 72306980 SIHSRKVAWXLJEV-UHFFFAOYSA-N 248.290 1.671 0 40 BDAB O=C(OCC[C@H]1CCCCN1)c1cccnc1 42769504 CTODUQLVPPWIBW-GFCCVEGCSA-N 234.299 1.771 0 40 BDAB COC(=O)c1coc(-c2cccnc2)n1 66054908 PICLJYXRBUEJGG-UHFFFAOYSA-N 204.185 1.523 0 40 BDAB CC(C)CNCc1cccc(OCC(=O)O)c1 62717068 GGXOHROUHSCQJJ-UHFFFAOYSA-N 237.299 1.896 0 40 BDAB C[C@@H]1CN(C(=O)c2cccc(F)c2F)CCN1 88058978 CHZCQTLEXAFKEF-MRVPVSSYSA-N 240.253 1.399 0 40 BDAB C[C@@H](CC(=O)N1CCC[C@@H](CN)C1)n1cccc1 521202883 UUAISPINBZICAM-STQMWFEESA-N 249.358 1.637 0 40 BDAB Cc1cc(C[C@H](C)Nc2nccc(CO)n2)n[nH]1 1515561552 DMAFTEQKQMNUJC-QMMMGPOBSA-N 247.302 1.044 0 40 BDAB O=C1C=C(Nc2ccc3nsnc3c2)CN1 524732679 IBHFDGPDZRMIPL-UHFFFAOYSA-N 232.268 1.117 0 40 BDAB COc1cc(C=O)cc2c1OCCC2=O 39308014 OYAQMUGLWACWFN-UHFFFAOYSA-N 206.197 1.473 0 40 BDAB Nc1ncnc2c1CN(Cc1ccccc1)CC2 31659571 HYXDERNDNBQMED-UHFFFAOYSA-N 240.310 1.617 0 40 BDAB CC(C)C[C@@]1(CO)CCCN1Cc1cncnc1 188038305 DZATYCJFMSAGQY-CQSZACIVSA-N 249.358 1.850 0 40 BDAB FC(F)(F)c1nc(Cl)c2c(n1)CNCC2 35269979 YXZCCWINWURAGH-UHFFFAOYSA-N 237.612 1.795 0 40 BDAB O=C(O)[C@H]1CC[C@@](O)(c2ccc(F)cc2)C1 217901455 QRXFCLCKMLNFIP-UFBFGSQYSA-N 224.231 1.898 0 40 BDAB COCC(=O)N1CCCC[C@H]1c1nccc(C)n1 72381765 ZDZMTRHQDYDSSM-NSHDSACASA-N 249.314 1.485 0 40 BDAB O=C1C[C@]2(CCCNC2)Oc2ccccc21 72233032 DKADPBOTFAEFOV-ZDUSSCGKSA-N 217.268 1.774 0 40 BDAB CN1CCC[C@@](O)(CN2CCCCCC2)C1 46087841 AMADGCJZWQUJJA-ZDUSSCGKSA-N 226.364 1.319 0 40 BDAB CN1C[C@H](CN)[C@@H](c2ccc(F)cc2)C1 225607259 VFJQQDKNVMXPLG-CMPLNLGQSA-N 208.280 1.430 0 40 BDAB CC(C)(C)OC(=O)N1CCSC[C@@H]1CCO 89662304 ZTALSWXWWBDYOW-VIFPVBQESA-N 247.360 1.721 0 40 BDAB NCc1cc(-c2cc(F)cc(F)c2)[nH]n1 87283150 WLIIDMYGSJYWRS-UHFFFAOYSA-N 209.199 1.814 0 40 BDAB O=C([C@H]1CCCCCN1)N1CCSCC1 80993527 RCKGHPJJUJBJEA-SNVBAGLBSA-N 228.361 1.094 0 40 BDAB O=C(Nc1nc(C(=O)O)co1)c1ccncc1 226067992 GEWAOTZIINQGPQ-UHFFFAOYSA-N 233.183 1.020 0 40 BDAB CC[C@@H](NC(=O)c1cc(N)n[nH]1)c1ccccc1 80639485 GCIMVKPVBFCNPQ-SNVBAGLBSA-N 244.298 1.873 0 40 BDAB CCN(C(=O)N[C@@H](C)c1noc(C)n1)C(C)C 195564260 QNHHQYBOZLEZSJ-QMMMGPOBSA-N 240.307 1.879 0 40 BDAB C1CO[C@@H]2CCNC[C@@]2(COCC2CC2)C1 96039922 DTKGAAOGOXOWRT-CHWSQXEVSA-N 225.332 1.572 0 40 BDAB CO[C@H]1CCN(C(=O)NC(C)(C)C)C1 234784128 PSWFAPITIZMGSI-QMMMGPOBSA-N 200.282 1.215 0 40 BDAB O=C(Nc1cnccn1)[C@H]1C[C@@H]1C1CC1 96503232 DNOYLYWIPPIOFB-BDAKNGLRSA-N 203.245 1.461 0 40 BDAB Cc1cccc(CNCCO)c1OC(C)C 95094847 JYBBUVAJVGHPTP-UHFFFAOYSA-N 223.316 1.864 0 40 BDAB C[C@@H](C1CCC1)N1C(=O)NC(C)(C)C1=O 348906673 HGRCBEINMKMSLX-ZETCQYMHSA-N 210.277 1.505 0 40 BDAB C[C@@H](N[C@@H]1COCC[C@H]1O)c1ccccc1 631748874 FNYKKNODQVBHHI-RAIGVLPGSA-N 221.300 1.487 0 40 BDAB C[C@H]1Cc2ncn(CCC(=O)O)c2C[C@H]1C 381603836 PAQZPFBLZQATRT-DTWKUNHWSA-N 222.288 1.729 0 40 BDAB Cc1cnn([C@H](C)[C@@H](C)NCc2cc[nH]n2)c1 69463746 GUIYQEAUQYMLOD-GHMZBOCLSA-N 233.319 1.654 0 40 BDAB O=C(c1ccc2c(c1)CCC2)N1CCOCC1 32666223 ZMUUWJJTXULCBS-UHFFFAOYSA-N 231.295 1.648 0 40 BDAB C[C@H](C(=O)NCCc1cccs1)n1cccn1 44670411 GOVFVRMZFRCQTN-SNVBAGLBSA-N 249.339 1.865 0 40 BDAB COc1ccc(C[C@@]2(O)CCNC[C@H]2C)cc1 1083806294 DWDRZTHIFMVWRW-RISCZKNCSA-N 235.327 1.598 0 40 BDAB c1cc(CNC[C@@H]2CCCn3ccnc32)ccn1 84615154 OXYKYMSZFZTWLK-ZDUSSCGKSA-N 242.326 1.945 0 40 BDAB COc1cccc(N2[C@H]3CC[C@H]2CC(O)C3)n1 111392957 WSRHOTZLYJQCDL-UWVGGRQHSA-N 234.299 1.582 0 40 BDAB CC[C@H](N[C@@H](C)c1ccc(F)cc1F)C(N)=O 79029477 ONJBGZVEMLQRBU-CPCISQLKSA-N 242.269 1.879 0 40 BDAB COc1ccc(N[C@@H](C)Cc2cnn(C)c2)cn1 95462731 VHSRYVQCMGRBFQ-JTQLQIEISA-N 246.314 1.867 0 40 BDAB O=S(=O)(CC(F)(F)F)CC(F)(F)F 5368781 HGQHVEDIXCKVKW-UHFFFAOYSA-N 230.129 1.526 0 40 BDAB COC(=O)[C@H]1C[C@@H]1c1ccccc1OC 102507352 BGMRSNJDFCWVMA-ZJUUUORDSA-N 206.241 1.972 0 40 BDAB CCC[C@@H]1CC(=O)N([C](CC)C(N)=O)C1 1560406609 HQKWUSKNVDQMKT-MRVPVSSYSA-N 211.285 1.062 0 40 BDAB O=C1C=C[C@@](O)(C(Cl)(Cl)Cl)O1 5413057 VLURPSDJKURISB-BYPYZUCNSA-N 217.435 1.158 0 40 BDAB O=C(O)c1nn(-c2ccccc2)c2c1CNCC2 19681598 BDWJETVUUBVTAU-UHFFFAOYSA-N 243.266 1.216 0 40 BDAB CCCCOCCCNC(=O)CCCC(=O)O 19907580 AMBICLDXBBADLX-UHFFFAOYSA-N 245.319 1.564 0 40 BDAB O=C(O)C1=NO[C@@H](c2ccc(F)c(F)c2)C1 12398975 WIFXKNNOSGOZBW-SECBINFHSA-N 227.166 1.867 0 40 BDAB in-vitro CC(C)(CO)NC(=O)c1c(F)cccc1F 35188492 QWCOVJAVTCLFPO-UHFFFAOYSA-N 229.226 1.466 0 40 BDAB CCN(C[C@H](C)C(=O)O)C(=O)[C@@H]1C[C@H]1C1CC1 108330266 XJNPCSPKJWDWMT-INTQDDNPSA-N 239.315 1.602 0 40 BDAB C[C@H]1CN(CCC(=O)Nc2ccccc2)CCO1 24032227 OTUAZIVSNAOXJJ-LBPRGKRZSA-N 248.326 1.736 0 40 BDAB COCCCNC(=O)c1ccc(N(C)C)cc1 28202452 DXOHBWFARYIPAB-UHFFFAOYSA-N 236.315 1.519 0 40 BDAB C[C@H]1CN(C(=O)c2ccsc2)CCO1 40480973 DBWPFNXIPGSJNH-QMMMGPOBSA-N 211.286 1.609 0 40 BDAB CCn1nnn(-c2ccccc2Cl)c1=O 40024308 NKDZARTYBWARAT-UHFFFAOYSA-N 224.651 1.102 0 40 BDAB CCc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O 40415125 XFCKZWHAZBREHU-UHFFFAOYSA-N 246.266 1.735 0 40 BDAB CC(C)c1nnc(NC(=O)N(C)C)s1 40526749 WLFSNKRERVDRLD-UHFFFAOYSA-N 214.294 1.755 0 40 BDAB OCC[C@@H](NC[C@H]1C[C@H]2C=C[C@H]1C2)C1CC1 101543781 YNDLPRWMRBRGIW-SCUASFONSA-N 221.344 1.949 0 40 BDAB Cc1noc(C)c1C(=O)NCCc1cccnc1 32349047 CTJSRRJNLILJEJ-UHFFFAOYSA-N 245.282 1.659 0 40 BDAB CCCN1CCN(C(=O)C2CCC2)CC1 32667825 ZOVPHSXAOIKATM-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB O=C(C1CC1)N1CCN(Cc2cccnc2)CC1 32784191 ZIYRUHWOAXXYDZ-UHFFFAOYSA-N 245.326 1.136 0 40 BDAB COc1ccc(Cl)cc1NC(=N)NC(=N)N 531031 PDTVBRINWYWWLT-UHFFFAOYSA-N 241.682 1.178 0 40 BDAB C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CO 12506562 JVGUACRTSCOTQB-RKDXNWHRSA-N 245.319 1.739 0 40 BDAB in-vitro O[C@@]1(c2ccc(Br)cc2)CCNC1 33856541 ZOWUXJAQNHPMGX-JTQLQIEISA-N 242.116 1.630 0 40 BDAB C[C@H](O)[C@@H](C)S(=O)(=O)Cc1ccc(F)cc1 78831492 RBKRBXWPVVIRRS-DTWKUNHWSA-N 246.303 1.510 0 40 BDAB CC(C)[C@H](NC(=O)C1CCCCC1)C(N)=O 1447074 HVEZBVOECVQGBT-JTQLQIEISA-N 226.320 1.193 0 40 BDAB CN(C)C[C@@H]1CCCCC[C@H](CN(C)C)C1=O 1670770 IFVFPEMDOGILFX-BETUJISGSA-N 240.391 1.875 0 40 BDAB CCS(=O)(=O)[C@@H]1CC[C@@H]1OC(C)(C)C 1703774 JTHASZYHXWDRHP-DTWKUNHWSA-N 220.334 1.767 0 40 BDAB CC[C@@H](C)N(C)CCNC(=O)NC1CC1 84721829 KMKHIDHYZBQNGC-SECBINFHSA-N 213.325 1.178 0 40 BDAB Cn1c(-c2nonc2N)nc2cc(F)ccc21 55163396 YTCPOMMXEYDBGX-UHFFFAOYSA-N 233.206 1.345 0 40 BDAB COc1ccc(-c2nc(NC(C)=O)n[nH]2)cc1 6022581 ZAPNEHYHBBAWAY-UHFFFAOYSA-N 232.243 1.439 0 40 BDAB CC[C@@H](CO)N[C@@H]1CCc2ccccc2C1 34994754 AJXNCCRPVSQURY-UONOGXRCSA-N 219.328 1.904 0 40 BDAB Cc1cccc(CNc2cc(C)nc(N)n2)n1 52473146 KYWHCQZVEVRCFW-UHFFFAOYSA-N 229.287 1.683 0 40 BDAB COc1ccc(CCN2CCC[C@@H]2C(=O)O)cc1 35301313 RANNEZKRLUWSSL-CYBMUJFWSA-N 249.310 1.787 0 40 BDAB O=C(NCCc1ccccc1)C(F)(F)F 1717184 OOOAVFCDSWNAAT-UHFFFAOYSA-N 217.190 1.908 0 40 BDAB COc1cccc([C@H]2C[C@H]2CN)c1OC 54586876 UEPSALDSZBPAMV-WPRPVWTQSA-N 207.273 1.766 0 40 BDAB Cc1nn2c(-c3snnc3C)nnc2s1 2024436 WJGNUENNOPPSQP-UHFFFAOYSA-N 238.301 1.321 0 40 BDAB COC(=O)[C@@H]1O[C@]1(C)c1ccccc1C 59442411 JOCAUPJKPZFTNL-CMPLNLGQSA-N 206.241 1.782 0 40 BDAB CC(C)(C)NS(=O)(=O)c1ccc(F)c(N)c1 11801368 YBBCWGDMCUMJAM-UHFFFAOYSA-N 246.307 1.485 0 40 BDAB in-vitro Cc1cc(O)ccc1Nc1nc(=O)[nH]nc1C 11990972 SKBPHRKHXPXRLQ-UHFFFAOYSA-N 232.243 1.231 0 40 BDAB CCCCNC(=O)Cc1ccc2c(c1)OCCO2 20447654 OTMULKQHQFGEMZ-UHFFFAOYSA-N 249.310 1.917 0 40 BDAB CC(=O)NCCc1nc2cc(F)ccc2[nH]1 12251335 ALRVDOVQQFJFAH-UHFFFAOYSA-N 221.235 1.381 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)O)c1 13094534 NJHLXYNGPQOJLU-XCBNKYQSSA-N 219.240 1.979 0 40 BDAB in-vitro CC(=O)NCCNC(=O)c1ccc(C)cc1C 13023021 WJRQZDRMCLCBSP-UHFFFAOYSA-N 234.299 1.169 0 40 BDAB C[C@H](CC1CC1)NC(=O)COC[C@@H]1CCCO1 95396246 MCMOXTWCHFNWKJ-PWSUYJOCSA-N 241.331 1.487 0 40 BDAB CON(C)C(=O)c1cncn1-c1ccc(F)cc1 39973542 RQURBUCBHLIJTF-UHFFFAOYSA-N 249.245 1.645 0 40 BDAB COc1ccc([C@H]2CC(=O)Nc3ncnn32)cc1 9300225 UAXNVTCSWUOJSH-SNVBAGLBSA-N 244.254 1.218 0 40 BDAB Cc1ncc(CN2CC(n3cccn3)C2)s1 71878988 PJMMUAGVZXXGEB-UHFFFAOYSA-N 234.328 1.705 0 40 BDAB Cn1ccnc1SCc1ccc(C(N)=O)cc1 16746827 URJGQECIVFPSAO-UHFFFAOYSA-N 247.323 1.811 0 40 BDAB CCCc1noc(-c2ccc(NN)nc2)n1 70451564 JEVGUTCYOOFGHF-UHFFFAOYSA-N 219.248 1.370 0 40 BDAB NCc1ccnn1Cc1ccc(F)cc1 70708225 WSAMFIHXBGJVEC-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB Cc1cnn(CC(=O)N[C@H]2CC=CCC2)c1 98012509 RJGODLYTVOVAOY-NSHDSACASA-N 219.288 1.416 0 40 BDAB C1CCN(CCc2n[nH]c(C3CC3)n2)C1 62719446 JZYDCXNKQXBZBX-UHFFFAOYSA-N 206.293 1.320 0 40 BDAB OC[C@H](O)CSCc1ccc2ccccc2n1 89873153 JJXOPKJIRBBWBR-LBPRGKRZSA-N 249.335 1.821 0 40 BDAB COc1ccc(-c2noc(C=O)n2)cc1 20440041 GIVWXCWWYWADOT-UHFFFAOYSA-N 204.185 1.558 0 40 BDAB Cc1ccc(-c2nc(N)cc(=O)[nH]2)cc1 20594180 LSCCELOTHBLNCW-UHFFFAOYSA-N 201.229 1.328 0 40 BDAB Cc1csc([C@H]2C[C@@H]3CCNC[C@H]3O2)n1 306141378 VTUBMVCOFALHBG-IVZWLZJFSA-N 224.329 1.891 0 40 BDAB O=S1(=O)Cc2ncc3ccccc3c2C1 3848623 XUSAGPAIIOYOIV-UHFFFAOYSA-N 219.265 1.663 0 40 BDAB biogenic COC(=O)[C@@H](C)CO[C@H]1CCCCO1 34100895 LDQFGTRJWJHKMF-IUCAKERBSA-N 202.250 1.339 0 40 BDAB C[C@H]1CN(c2ccc(N)cc2N)C[C@H](C)O1 216765848 GCXPOMYDAJJSAB-IUCAKERBSA-N 221.304 1.465 0 40 BDAB Cc1cc(NC(=O)c2snnc2C)sn1 38680725 XVDPMBUCOJENFY-UHFFFAOYSA-N 240.313 1.864 0 40 BDAB Cc1cn[nH]c1NC(=O)NCC(F)(F)F 124479267 MJJJNQQCWUKKJM-UHFFFAOYSA-N 222.170 1.402 0 40 BDAB O=c1[nH]ccn(-c2ccc(F)c(Cl)c2)c1=O 13362840 LMJWWVSWLNMUNK-UHFFFAOYSA-N 240.621 1.318 0 40 BDAB CCNC(=O)[C@@H]1COCCN1Cc1ccccc1 217465486 AOEWIZYTTBORRM-ZDUSSCGKSA-N 248.326 1.024 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1nc(C)cc(=O)[nH]1 72381456 SWWVIBPVRBTWMV-SNVBAGLBSA-N 235.287 1.152 0 40 BDAB CCN(CC)CCCn1cccc(C=O)c1=O 82331225 TVGRLDWMYMMPDO-UHFFFAOYSA-N 236.315 1.393 0 40 BDAB CCCc1nncn1-c1ccc(O)cc1 40537971 VKKQVVBVYHYIOK-UHFFFAOYSA-N 203.245 1.925 0 40 BDAB CCCNC[C@@H](O)/C=C\[Si](C)(C)C 195760005 OOFVAPIFPJBOPU-ZEBCKKTISA-N 201.386 1.781 0 40 BDAB C[C@H]1CN(C(=O)c2cnsn2)C[C@@H](C)S1 89937086 XRSUWNZYAJADMB-KNVOCYPGSA-N 243.357 1.504 0 40 BDAB CCOC(=O)c1cccnc1N1CCN(C)CC1 44713504 VAXZDDFALXBOLA-UHFFFAOYSA-N 249.314 1.010 0 40 BDAB CC(C)(C)OC(=O)Nc1cc(CCN)ccn1 84236238 GTEMCAJNZKUBJY-UHFFFAOYSA-N 237.303 1.930 0 40 BDAB O=C(c1cccc(F)c1)N1CC[C@H]2CNCC[C@H]21 96249212 FTALEENNIGJITL-WCQYABFASA-N 248.301 1.650 0 40 BDAB COc1c(C)cccc1CNCCC(=O)O 95094822 UBSSZRROADGRAT-UHFFFAOYSA-N 223.272 1.568 0 40 BDAB Fc1ccc(-c2ncc3c(n2)CCNC3)cc1 95705141 FDOLDXHLHINCSF-UHFFFAOYSA-N 229.258 1.928 0 40 BDAB Cc1ccc(N2CC[C@@H](OCCN)C2)cc1C 96528334 DAUCLZKQMBURSQ-CQSZACIVSA-N 234.343 1.857 0 40 BDAB Cc1cccc2c(OCC(=O)O)noc12 96529660 VTLCKSXKDUQQOG-UHFFFAOYSA-N 207.185 1.600 0 40 BDAB COc1ccc(C(=O)N2C[C@@H]3CC[C@H]2C3)nn1 96413797 NKGSJGRRBZBDTE-BDAKNGLRSA-N 233.271 1.110 0 40 BDAB COC(=O)c1ccc2ccc(=O)[nH]c2c1 96379136 AKYAYIYUEXTLAG-UHFFFAOYSA-N 203.197 1.315 0 40 BDAB COCCNC(=O)/C=C/c1ccc(N)cc1 96746665 ZINFJHHHBXXHHC-QPJJXVBHSA-N 220.272 1.045 0 40 BDAB O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)N1CCOCC1 245199215 AQUSXSLMNXJCCR-SRVKXCTJSA-N 238.331 1.464 0 40 BDAB Cc1ccc(CN2CCC[C@@H]([C@H](C)O)C2)nc1 253370500 RPEBZGZNPBHAER-QWHCGFSZSA-N 234.343 1.983 0 40 BDAB CCCn1ccc(CNCc2cccn2C)n1 256054710 XLSAALFACOKWLT-UHFFFAOYSA-N 232.331 1.921 0 40 BDAB Cc1cnc(N2C[C@H](O)CC(F)(F)C2)s1 683459579 UMDAQZMJXGGMGA-SSDOTTSWSA-N 234.271 1.658 0 40 BDAB Cc1ccccc1CN1CCn2c(C)nnc2C1 69519434 CCWWZCUIBWQEET-UHFFFAOYSA-N 242.326 1.911 0 40 BDAB C[C@@H](N)C1CN(C(=O)OCc2ccccc2)C1 952998028 SQJYHBQYBSQQCT-SNVBAGLBSA-N 234.299 1.602 0 40 BDAB Cc1ccnc(N2CCC[C@H](CF)C2)n1 882801206 IKMVOBZXDZDNKL-SNVBAGLBSA-N 209.268 1.971 0 40 BDAB Oc1nc(Cl)ncc1Br 38313037 GIRDZQOHBHZJCC-UHFFFAOYSA-N 209.430 1.598 0 40 BDAB in-vitro COCCNC(=S)Nc1ccc(F)c(F)c1 6332939 QWQYWFXBLMFTBM-UHFFFAOYSA-N 246.282 1.898 0 40 BDAB O=C1[C@H]2CC=CC(=O)N2CCN1C1CCCCC1 19014850 GZNUAWOCSFEDBM-GFCCVEGCSA-N 248.326 1.318 0 40 BDAB CCOC(=O)/C=C/c1ccc(OC)c(O)c1 95933260 ONOCGKVKAPMGRX-FNORWQNLSA-N 222.240 1.977 0 40 BDAB biogenic,in-vitro O=C(CC1CCCC1)N[C@H]1CCCOC1 171702310 YJHSPKNBIDNKKL-NSHDSACASA-N 211.305 1.862 0 40 BDAB Fc1cnc(NCCc2ccc[nH]2)nc1 95994790 XQXHBIXUSQZPIY-UHFFFAOYSA-N 206.224 1.598 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)N(CC(=O)O)Cc1ccccc1 95969928 JIDVANHRAASINY-PWSUYJOCSA-N 247.294 1.756 0 40 BDAB CCOC(=O)CC(=O)c1ccc2[nH]ncc2c1 8700386 TXOXFUIIUXSZFG-UHFFFAOYSA-N 232.239 1.699 0 40 BDAB CC(C)c1noc(CN2C[C@H](C)OC[C@@H]2C)n1 106049079 SYECEGCJVXSSBB-UWVGGRQHSA-N 239.319 1.802 0 40 BDAB CCCCOP(=O)(N1CC1)N1CC1 1676210 RYRMQIBBMYEHMM-UHFFFAOYSA-N 204.210 1.542 0 40 BDAB CCOc1ccc(Nc2cn[nH]c(=O)n2)cc1 5183618 SQJXRYMQHLVGFP-UHFFFAOYSA-N 232.243 1.307 0 40 BDAB CC(=O)CC(=O)Nc1ccc(C(=O)O)cc1 5631711 NTVPMGIWCMTNMD-UHFFFAOYSA-N 221.212 1.302 0 40 BDAB Nc1ccccc1C(=O)Oc1ccccn1 13284353 LAHGZUQFKSZZFH-UHFFFAOYSA-N 214.224 1.883 0 40 BDAB CN(C)C(=O)OCCN1CCC2(CCCC2)C1 158746636 DRBYJHLKJGGWJT-UHFFFAOYSA-N 240.347 1.951 0 40 BDAB Cc1cc(N(C)C)cc(C2CCNCC2)n1 205684321 OXUOEKFAAJVXEQ-UHFFFAOYSA-N 219.332 1.923 0 40 BDAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NC2CC2)cc1 5456743 UZWANLUPKBWUHX-JTQLQIEISA-N 247.294 1.819 0 40 BDAB CN(C)CCCNC(=O)[C@H]1C[C@@H]1c1ccccc1 2773389 CRFRLGAHNGYWIG-KGLIPLIRSA-N 246.354 1.858 0 40 BDAB Cc1c([C@@H](C)NC(=O)c2ccccn2)cnn1C 47491383 YQDOFCINXSYWKM-SECBINFHSA-N 244.298 1.615 0 40 BDAB CN(C)c1ccc(-c2noc(CCN)n2)cc1 20268681 XGBGLZWCDCSWJD-UHFFFAOYSA-N 232.287 1.304 0 40 BDAB CC(C)c1onc(-c2cnc[nH]2)c1C(=O)O 20440958 IKSHRUVZAZSGJY-UHFFFAOYSA-N 221.216 1.886 0 40 BDAB COCCN1CCCN(C(=O)C(C)(C)C)CC1 40541215 DRJHTYUFUXCXDV-UHFFFAOYSA-N 242.363 1.213 0 40 BDAB CCOC1=CC(=O)N(Cc2ccccc2)C1 339652 QGNVOSWQLSWLSR-UHFFFAOYSA-N 217.268 1.949 0 40 BDAB CC(C)C(=O)Nc1cccc(S(C)(=O)=O)c1 32765331 BWOUOLYQYHSPQA-UHFFFAOYSA-N 241.312 1.685 0 40 BDAB O=C(NCc1nnc2n1CCCC2)C1CCC1 41139898 CSVJDJQZHBNITO-UHFFFAOYSA-N 234.303 1.031 0 40 BDAB Cc1cccc(CN2C(=O)[C@@H]3CCCN3C2=O)c1 32889048 PPRINKUANWPXAR-LBPRGKRZSA-N 244.294 1.922 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(N)C[C@H]2C1 103537441 PKPGACTWHRGJHO-KWQFWETISA-N 212.293 1.345 0 40 BDAB COc1ccc(Cn2[nH]c(C)cc2=N)cc1 103656110 WGRIAFPKNAVNON-UHFFFAOYSA-N 217.272 1.661 0 40 BDAB CC[C@H]1CCCN(c2ncnc3c2cnn3C)C1 42102771 DWTZXHUSNBLTLW-JTQLQIEISA-N 245.330 1.990 0 40 BDAB O=C1NCCn2c1c(F)c1ccccc12 1857793361 DOSGJSGTDBOPGU-UHFFFAOYSA-N 204.204 1.524 0 40 BDAB N[C@H](Cc1ccc(F)cc1Cl)C(=O)O 19484915 BCUFAMXOPAUSIP-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB in-vitro CCCC(=O)NCCc1cn2ccccc2n1 23319322 WBEGKXLEJCLCGF-UHFFFAOYSA-N 231.299 1.793 0 40 BDAB C[C@H]1CN(Cc2ccccc2N)C[C@@H](C)O1 19281670 IAWJSQBDZXHNLE-PHIMTYICSA-N 220.316 1.878 0 40 BDAB in-vitro CC(C)C[C@H](CO)NC(=O)Nc1cccnc1 78771768 HXQNTNBYTJBNPJ-LLVKDONJSA-N 237.303 1.610 0 40 BDAB CCOC(=O)NC(=O)Nc1cc(C)ccn1 1423636 IGJDQKNOZJKDBW-UHFFFAOYSA-N 223.232 1.668 0 40 BDAB [O-][n+]1ccccc1CCN(O)Cc1ccccc1 1696747 WBWCXPDOYQJVLW-UHFFFAOYSA-N 244.294 1.754 0 40 BDAB COC(=O)[C@@H]1O[C@@H]1c1ccc2c(c1)OCO2 1699602 NWSJMUCMPCFBOB-NXEZZACHSA-N 222.196 1.028 0 40 BDAB N[C@H](CC(=O)O)c1c(F)cccc1Cl 2586144 QKRVNAILNVDTIJ-SSDOTTSWSA-N 217.627 1.954 0 40 BDAB CCCNC(=O)C(=O)Nc1cc(C)ccc1C 3072923 HLKPBAULOLHISF-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CC(=O)NCCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105658262 DAPBKOPOGSAFGI-SRVKXCTJSA-N 238.331 1.065 0 40 BDAB CC(C)CCNC(=O)C(=O)N1CCCCC1 6325523 DFFGTUDXUXWZPY-UHFFFAOYSA-N 226.320 1.161 0 40 BDAB Cc1cccc(CNC(=O)[C@@H]2C[C@H]2C(=O)O)c1 37719160 WLFVIHJSSHNUDX-GHMZBOCLSA-N 233.267 1.332 0 40 BDAB C[C@@H]1COC(c2cccc(C3=N[C@H](C)CO3)n2)=N1 34527847 UHXIDHCQNRFIHV-RKDXNWHRSA-N 245.282 1.412 0 40 BDAB Cc1ccc(COC(=O)c2ccc(=O)[nH]n2)cc1 3258987 IANFOOMVPVPVKU-UHFFFAOYSA-N 244.250 1.435 0 40 BDAB CC(C)CNC(=O)C(=O)N[C@H]1CCCC[C@@H]1C 8268228 LWCRTDOJVZQSOO-QWRGUYRKSA-N 240.347 1.454 0 40 BDAB COC(=O)c1[nH]c2ccc(OC)cc2c1NC=O 8494107 PSVCZXOPBSAEJI-UHFFFAOYSA-N 248.238 1.531 0 40 BDAB CC(C)=CCN1CCN(C[C@H](C)O)[C@@H](C)C1 106840899 YOMFEJFAWPOBNE-STQMWFEESA-N 226.364 1.340 0 40 BDAB C[C@H](CO)N[C@@H]1CCCN(Cc2ccccc2)C1 35602160 WIZHUUSXTOOWCZ-UKRRQHHQSA-N 248.370 1.621 0 40 BDAB O=C(C1=COCCO1)N(Cc1ccco1)C1CC1 44698324 MISCBTKKZUOPQO-UHFFFAOYSA-N 249.266 1.659 0 40 BDAB CCOCC(=O)Nc1nnc(CC)s1 2061838 YHNFPNMGBHVWHG-UHFFFAOYSA-N 215.278 1.076 0 40 BDAB CCOc1ccc(NCCC(=O)O)cc1 20133721 YMRJRBOPDOSMOW-UHFFFAOYSA-N 209.245 1.972 0 40 BDAB COC(=O)CSc1ncccc1C(=O)O 36965647 WWVHXGKYEMNACJ-UHFFFAOYSA-N 227.241 1.045 0 40 BDAB CNCCCNC(=O)c1cc(F)ccc1C 62664885 JQKTYIBOHOYKKC-UHFFFAOYSA-N 224.279 1.473 0 40 BDAB CC(C)(C)n1cc(CNC[C@@H]2CCCO2)cn1 37215343 CMPWKWZXETXJDR-LBPRGKRZSA-N 237.347 1.907 0 40 BDAB CN(Cc1ccccn1)c1cc(Cl)nc(N)n1 48962492 ATTOHCWLJSUAEF-UHFFFAOYSA-N 249.705 1.744 0 40 BDAB c1cnn(CCN2CCO[C@@H]3CCCC[C@H]32)c1 63576923 OWIXGMCLWKGGCH-CHWSQXEVSA-N 235.331 1.527 0 40 BDAB Cc1cc(C)nc(-n2nc(C)nc2Cl)n1 22125518 PXDYNLGHGATQCV-UHFFFAOYSA-N 223.667 1.636 0 40 BDAB CC(=O)O[C@H]1C[C@H]2CC[C@@H]1[C@@H]2OC(C)=O 5166679 LNTSWTDQYLJUEX-VPOLOUISSA-N 212.245 1.280 0 40 BDAB CC(C)[n+]1c(S(=O)(=O)O)[nH]c2ccccc21 5690119 ZSZNPVDVEUJQJS-UHFFFAOYSA-O 241.292 1.283 0 40 BDAB in-vitro O=c1[nH]c2ccccc2c(=O)n1-c1ccncc1 16972272 JXXRZTDPTIDPQE-UHFFFAOYSA-N 239.234 1.074 0 40 BDAB CCCN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 8352288 GNBBBZREOKKODN-SKDRFNHKSA-N 224.304 1.897 0 40 BDAB COC(=O)c1cc(Cl)nc(C2CC2)n1 96524163 LOCBWJISCWBBCH-UHFFFAOYSA-N 212.636 1.794 0 40 BDAB CSc1nnc(CN2CCC[C@H]2CO)s1 69811701 AYWOEYVLSGRKFB-ZETCQYMHSA-N 245.373 1.217 0 40 BDAB CCC(=O)Cn1ncc2cc(C(=O)OC)ccc21 71922102 XZXFWXWKYOZOHH-UHFFFAOYSA-N 246.266 1.802 0 40 BDAB O=C(O)c1nccn2c(Br)cnc12 84193585 VPSLZKQSMGMMQP-UHFFFAOYSA-N 242.032 1.190 0 40 BDAB in-vitro C[C@@H]1CCCC[C@@H]1N(C)CC1OCCO1 97103342 ABSSMBVWABRUMG-MNOVXSKESA-N 213.321 1.870 0 40 BDAB COC(=O)[C@H](C)SCc1ccccn1 97165360 CVKUQVKSDVGXFD-QMMMGPOBSA-N 211.286 1.876 0 40 BDAB C[C@H](C(=O)Nc1cnccn1)C1CCOCC1 97146389 GTJWRRCRMXRIRS-VIFPVBQESA-N 235.287 1.478 0 40 BDAB COC(=O)[C@@H]1CNCc2[nH]c3ccccc3c21 21990080 YOOXDTWCCSMAOZ-SECBINFHSA-N 230.267 1.528 0 40 BDAB O=C(c1ccc(=O)[nH]c1)N(C1CCCC1)C1CC1 75633577 OVWOQTLAEVCCPJ-UHFFFAOYSA-N 246.310 1.922 0 40 BDAB CCOc1ccc(S(N)(=O)=O)cc1Cl 36923511 WNQOPSHIWNZCGO-UHFFFAOYSA-N 235.692 1.386 0 40 BDAB C[C@@H](N)c1nc(-c2ccc(F)cc2)n[nH]1 61843931 GLNJNMUGKZGLQA-ZCFIWIBFSA-N 206.224 1.631 0 40 BDAB COc1cccc(CN(C(=O)CN)C2CC2)c1 32089741 ZAGDFVOTTMHUNN-UHFFFAOYSA-N 234.299 1.145 0 40 BDAB Cn1cc(C(=O)Oc2ccc(C=O)cc2)cn1 72226260 QCCFGLLNKNLVOP-UHFFFAOYSA-N 230.223 1.452 0 40 BDAB c1ncc(Nc2nccc([C@H]3CCNC3)n2)cn1 72354557 WEPPOTSZXURICR-VIFPVBQESA-N 242.286 1.087 0 40 BDAB C[C@H]1CCCCN1[C@@H](CN)C(F)(F)F 37169438 OWRCACAIDABAEN-YUMQZZPRSA-N 210.243 1.750 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2COC=O 3845484 XMMRUCIFWPOYCZ-VDDIYKPWSA-N 210.273 1.801 0 40 BDAB biogenic CC(=O)N1CCC[C@H](c2nccnc2N(C)C)C1 72187743 MQCOVECIKKJKLS-NSHDSACASA-N 248.330 1.269 0 40 BDAB COC(=O)[C@@H](C)CNCc1ccc(OC)cc1 35133569 XAVASGPMJVJXIT-JTQLQIEISA-N 237.299 1.594 0 40 BDAB CN(C)[C@@H]1CS(=O)(=O)[C@@H]1c1ccccc1 31760557 KANGALXCWZESAK-GHMZBOCLSA-N 225.313 1.086 0 40 BDAB c1ccc2oc(N[C@H]3CCCNC3)nc2c1 70950176 INYWVSPNOGJHHQ-VIFPVBQESA-N 217.272 1.992 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](SCCO)C1 79392152 VGGJFNNNWMSUNG-SECBINFHSA-N 247.360 1.721 0 40 BDAB CCOC(=O)[C@@H](CN)[C@](C)(CC)N(CC)CC 72210432 IXTGTFBYFGOFFI-YPMHNXCESA-N 244.379 1.635 0 40 BDAB c1cnc(N2CCNCC2)c([C@H]2CCCCN2)c1 72216355 IDILNSPOVPHMCZ-CYBMUJFWSA-N 246.358 1.306 0 40 BDAB CC(C)c1cc(C(=O)N2CCC[C@H]2CO)n[nH]1 125189014 WDWYKLDRBDNJNJ-VIFPVBQESA-N 237.303 1.130 0 40 BDAB C[C@@H](C(=O)N1CCCCC1)N1CCCCC1=O 75445173 ZNKXAEAOARXXIX-NSHDSACASA-N 238.331 1.400 0 40 BDAB CN1C[C@H](NC(=O)Nc2cccs2)CC1=O 75158389 WGBJGWBTRGXSEW-SSDOTTSWSA-N 239.300 1.100 0 40 BDAB O=c1cc(Cl)nc(-c2cccnc2)[nH]1 217733697 RDDDAJPSCBUICJ-UHFFFAOYSA-N 207.620 1.485 0 40 BDAB O=C(O)[C@@H]1C(=O)NC[C@@H]1C1CCCCC1 82953230 IYNGVJHNUWGREC-BDAKNGLRSA-N 211.261 1.014 0 40 BDAB CC(C)(C)OC(=O)Nc1cccnc1CCO 228908126 JFOSQZSIBNUSAO-UHFFFAOYSA-N 238.287 1.963 0 40 BDAB Cc1nn(C)c(OC(C)C)c1CC(=O)O 225792529 FSKLKFAVWYWYRV-UHFFFAOYSA-N 212.249 1.143 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1 82333241 JHYGAISMVHBDBD-NWDGAFQWSA-N 235.283 1.425 0 40 BDAB COC(=O)CC(=O)CCNCc1ccccc1 328578763 VJZFWSHMIAPIPI-UHFFFAOYSA-N 235.283 1.299 0 40 BDAB CN(C)C1(CNS(C)(=O)=O)CCCCCC1 48324703 OTHKOARKGXHVSI-UHFFFAOYSA-N 248.392 1.190 0 40 BDAB C[C@@H]1CN(CC(=O)NC(C)(C)C)C[C@@H](C)O1 41363455 OASQQMLJLVKHPN-NXEZZACHSA-N 228.336 1.010 0 40 BDAB SC1=NNC(c2ccc(Cl)cc2)=NN1 49474191 HVGLURRPJVLHBC-UHFFFAOYSA-N 226.692 1.395 0 40 BDAB Cc1cc2nc(N)nn2cc1Br 82729113 HEXVSUQCHQPVSK-UHFFFAOYSA-N 227.065 1.382 0 40 BDAB COC(=O)Cn1cnc(-c2ccc(C)cc2)n1 85385409 LNGYNIRZXZYAIZ-UHFFFAOYSA-N 231.255 1.427 0 40 BDAB O=C(Nc1ccccc1)[C@H]1C[C@@H]2CNC[C@H]1O2 96253402 BQAHLQBTNLLTFK-GRYCIOLGSA-N 232.283 1.002 0 40 BDAB Cc1nc(NC(N)=S)ccc1Br 98072919 ICVSYPAXVIRTJK-UHFFFAOYSA-N 246.133 1.808 0 40 BDAB CCOc1ccc([C@@H](N)c2nc[nH]n2)cc1OC 95534271 HKOCOCGWZWDISA-LLVKDONJSA-N 248.286 1.260 0 40 BDAB CCCc1nc(N)c2cn(C)c(C(=O)O)c2n1 96524199 ZAUSGGTWRUMTMM-UHFFFAOYSA-N 234.259 1.201 0 40 BDAB CCn1ccc(-c2nc(C3CCNCC3)no2)n1 96511450 DCJNSTNNTMNKGM-UHFFFAOYSA-N 247.302 1.420 0 40 BDAB O=C1N[C@]2(CCSC2)C(=O)N1CC1CCC1 95403404 AAUSBHSHGQFBDC-NSHDSACASA-N 240.328 1.214 0 40 BDAB NC1(Cc2ccccc2)CCS(=O)(=O)CC1 98213569 WASLTJIBCQPDCO-UHFFFAOYSA-N 239.340 1.135 0 40 BDAB CCOC(=O)c1c(C=O)ccnc1Cl 96511192 TVPBFRZABZULKF-UHFFFAOYSA-N 213.620 1.724 0 40 BDAB Nc1nc(-c2ccncc2)ccc1C(=O)O 96517629 UILHPWJRXUFQST-UHFFFAOYSA-N 215.212 1.424 0 40 BDAB Cc1nnc(-c2ccn3ccnc3c2)o1 95618998 ZNZAFCCRFOHMIJ-UHFFFAOYSA-N 200.201 1.693 0 40 BDAB CCC[C@@H](NCc1ccco1)C(=O)OC 96904741 ZBYDJRSOHDISGU-SNVBAGLBSA-N 211.261 1.711 0 40 BDAB O=C(C1CCCCC1)N1CC[C@H]2CC[C@@H](C1)N2 96058559 UEBKAGFYULAQBB-OLZOCXBDSA-N 236.359 1.920 0 40 BDAB CCOCCCNCc1c(C)cnn1C 256052835 OWDSAJAGTHPBPU-UHFFFAOYSA-N 211.309 1.245 0 40 BDAB CC1(C(N)=O)CCN(CCc2ccccc2)CC1 257327805 XCUIDQGNWBZHEN-UHFFFAOYSA-N 246.354 1.817 0 40 BDAB COc1ccc(OCc2cc(N)nn2C)cc1 257876158 GGUOVACEORQPHC-UHFFFAOYSA-N 233.271 1.590 0 40 BDAB CCn1ncc(C)c1CNC[C@@H]1CCCO1 256049709 BBJMLVCNPRHKKH-NSHDSACASA-N 223.320 1.480 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccc(N(C)C)cc1 259758188 LBLTZAGALIHVHZ-QWHCGFSZSA-N 248.326 1.229 0 40 BDAB Cc1cc(CN2CCOC[C@H]2c2ccn[nH]2)no1 257328153 XEKHPVPCTCOOAW-LBPRGKRZSA-N 248.286 1.280 0 40 BDAB CCCN[C@@H]1CCc2nc(N)sc2C1=O 65748331 ZOCPEKBIHMIJSC-ZCFIWIBFSA-N 225.317 1.222 0 40 BDAB in-vitro CCN(CC)CCNC(=O)[C@H]1Cc2ccccc21 71916668 APQHFBHFZCFRAJ-AWEZNQCLSA-N 246.354 1.784 0 40 BDAB CC1(C)[N+]([O-])=CC(c2cccs2)=[N+]1[O-] 19320441 YMNAXAQNCGERND-UHFFFAOYSA-N 210.258 1.378 0 40 BDAB COC(=O)c1cc(O)cc(Cl)c1F 1083804943 INMJANHDYJEGOC-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB COC(=O)[C@H]1CCCN1Cc1ccc(F)cc1 50048373 GIIOLWYOGDQKIH-GFCCVEGCSA-N 237.274 1.963 0 40 BDAB CCOC(=O)CCCSc1cn[nH]n1 75104934 HJSLLYKNZBKTRU-UHFFFAOYSA-N 215.278 1.240 0 40 BDAB CC(C)C[C@H](CO)NC1CCN(C)CC1 40773253 UJSBAWCBQHPUEI-GFCCVEGCSA-N 214.353 1.077 0 40 BDAB C[C@H](CN1CCCC1=O)NCC(C)(C)C 41051433 MNCNEAMMGDXWRU-SNVBAGLBSA-N 212.337 1.633 0 40 BDAB CC(C)N1CCC[C@H](c2ccnc(N)n2)C1 72356943 KEIRCUXDMDLLRR-JTQLQIEISA-N 220.320 1.647 0 40 BDAB Cc1c(CN[C@@H](C)C[C@@H]2CCOC2)cnn1C 95975170 WLNQOCSSZMZVBS-JQWIXIFHSA-N 237.347 1.633 0 40 BDAB COc1cc(/C=C(\S)C(=O)O)ccc1O 47621 QZPYQRRHHPFSPL-UITAMQMPSA-N 226.253 1.756 0 40 BDAB CC(C)N(CCNC1CSC1)C(C)C 308498164 FCVJJSXQHKURGK-UHFFFAOYSA-N 216.394 1.810 0 40 BDAB Nc1nc(F)c(F)c(Br)c1F 16159829 LGQSFLDSWMSKTB-UHFFFAOYSA-N 226.983 1.844 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C](O)C1 1560410110 LMPVJFJEVUVELL-UHFFFAOYSA-N 200.258 1.922 0 40 BDAB Cn1c(Cn2nnc3ccccc32)n[nH]c1=S 5521259 FAIIFOQIGYLZJT-UHFFFAOYSA-N 246.299 1.271 0 40 BDAB Cc1c(C(=O)N[C@@H](C)c2cccnc2)cnn1C 19553403 DTZALBVALLJZNC-VIFPVBQESA-N 244.298 1.615 0 40 BDAB C[C@@H](NC(=O)Nc1ncco1)c1ccccn1 158442950 SFEXMCUDHODQIH-MRVPVSSYSA-N 232.243 1.952 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)CC1(C)C 259213547 QLMAUXRLFCCWAC-UHFFFAOYSA-N 213.277 1.975 0 40 BDAB COCCNC(=O)COc1c(C)cccc1C 5815630 PVAAMGGQCLZLIX-UHFFFAOYSA-N 237.299 1.445 0 40 BDAB N[C@H]1CC[C@H](NC(=O)c2ccccc2F)CC1 100809931 SDTRWHJNXIIPAT-AOOOYVTPSA-N 236.290 1.825 0 40 BDAB CC[C@@H](C(=O)OC)N1C[C@@H](C)C[C@@H](C)C1 22123204 JDLXWZOSNRKHLR-AXFHLTTASA-N 213.321 1.916 0 40 BDAB Cc1cc(NC(=O)CN2CCCC[C@@H]2C)no1 4968576 VUYAXVFCBIIKBL-VIFPVBQESA-N 237.303 1.796 0 40 BDAB Fc1cccnc1O[C@@H]1CO[C@@]2(CCNC2)C1 306141442 VWKMPBQVNVTBOB-CABZTGNLSA-N 238.262 1.121 0 40 BDAB CN1CC[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21 1565545438 INYLQORCPNNGLJ-PSASIEDQSA-N 244.285 1.194 0 40 BDAB CCOC(OCC)[C@@H]1CN2CCC1CC2 43503310 YXYUABGQXBZYLC-LLVKDONJSA-N 213.321 1.727 0 40 BDAB O=C(c1ccoc1)N1CC(Nc2cccnn2)C1 618255983 LWVREVYAFLCRAU-UHFFFAOYSA-N 244.254 1.006 0 40 BDAB NC[C@H]1CCN(C(=O)c2cc(F)ccc2F)C1 50245976 PWESOBJONXACJJ-MRVPVSSYSA-N 240.253 1.386 0 40 BDAB COc1ccnc(NCc2cccnc2OC)n1 32779275 PYNRGFMWRWBXJS-UHFFFAOYSA-N 246.270 1.501 0 40 BDAB O=C(Nc1nccs1)c1ccccn1 777985 VBKFWWCJLMRGEK-UHFFFAOYSA-N 205.242 1.790 0 40 BDAB COc1cccc(NCCCC(=O)O)c1 19412109 ZNPBQZZRNKNNSK-UHFFFAOYSA-N 209.245 1.972 0 40 BDAB in-vitro COC(=O)c1nnn(-c2ccccc2)c1Cl 12417718 FQUGSNLOOANBGK-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB COc1cc(Cl)c(CNC(C)=O)cc1OC 78502752 QHUSMIRPAGYUTJ-UHFFFAOYSA-N 243.690 1.993 0 40 BDAB CCc1nc(CN2CCC[C@@H](O)C2)cs1 42623839 ZFLYXTXEBOZPRB-SNVBAGLBSA-N 226.345 1.662 0 40 BDAB CCCC[C@]1(c2ccc(O)cc2)NC(=O)NC1=O 1684227 FEUXQPATFAVTMG-CYBMUJFWSA-N 248.282 1.617 0 40 BDAB COC[C@H](NC(=O)N[C@@H]1C[C@@H]1C)c1ccco1 84688881 QSRMQHCNERCQAP-AEJSXWLSSA-N 238.287 1.675 0 40 BDAB O=C(NCc1nc(C2CC2)no1)N1CCCC1 56341810 WYSPTMCHXBUVFL-UHFFFAOYSA-N 236.275 1.252 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@@H]1C[C@@]1(C(=O)OC)O2 103702525 FOFWWXNUQIEFPP-IINYFYTJSA-N 246.262 1.756 0 40 BDAB CN(C)CCOC(=O)/C=C/c1ccccc1 1726674 BWJAQVSVFPHGSU-CMDGGOBGSA-N 219.284 1.805 0 40 BDAB biogenic Cc1snnc1C(=O)NCc1cccnc1 28576156 JLVGMLBYSBNBJM-UHFFFAOYSA-N 234.284 1.172 0 40 BDAB CCn1c(=N)c2nc(C)oc2n(C)c1=S 102479492 PRGONBARUWEXRK-UHFFFAOYSA-N 224.289 1.505 0 40 BDAB CC(=O)C(SC(F)(F)F)C(C)=O 100502889 VUYWKNBMYHLAQH-UHFFFAOYSA-N 200.181 1.786 0 40 BDAB O=C(O)c1cnn2c(O)cc(C3CC3)nc12 110756244 SBSYINNLWZWOAH-UHFFFAOYSA-N 219.200 1.011 0 40 BDAB C[C@@H]1CN(c2ncnc3sccc23)CCO1 45683509 VLLWOHOIPLVEMR-MRVPVSSYSA-N 235.312 1.916 0 40 BDAB CC[C@@H](C)NC(=O)COC(=O)c1cccn1C 2664295 PUHDIXDMBLBGKG-SECBINFHSA-N 238.287 1.097 0 40 BDAB OCCCNC1CCN(c2ccccn2)CC1 37236380 AIKLWASXLGFWBT-UHFFFAOYSA-N 235.331 1.022 0 40 BDAB Cc1noc(CN[C@@H](C)c2cccc(O)c2)n1 38034399 FYMRGKSBAXXCNV-QMMMGPOBSA-N 233.271 1.934 0 40 BDAB Cc1cccc(NC(=O)NN2CCN(C)CC2)c1 2773578 GQAJDNKNMOVBIY-UHFFFAOYSA-N 248.330 1.279 0 40 BDAB CC(C)(C)C(=O)CNC(=O)c1ccoc1 83151364 GPEUKIYRSZENGD-UHFFFAOYSA-N 209.245 1.625 0 40 BDAB Cc1ccc(-c2nc([C@@H]3COCCN3)no2)cc1 96001482 MEKUNUSPSSYDTD-NSHDSACASA-N 245.282 1.706 0 40 BDAB CC(C)COc1ccc(CNC2=NCCN2)cc1 65491735 ZZZSGTHUPOGCDX-UHFFFAOYSA-N 247.342 1.770 0 40 BDAB CCOC(=O)CCn1nc2ccccc2n1 5325516 RYOBBRHSTOCMEJ-UHFFFAOYSA-N 219.244 1.385 0 40 BDAB COc1ccccc1CO[C@@H]1CCNC1 14632029 PPGYQXXVEXSEEZ-LLVKDONJSA-N 207.273 1.574 0 40 BDAB in-vitro c1coc(CNc2ccc3nncn3n2)c1 5770401 GPHLFGZBGLQSNQ-UHFFFAOYSA-N 215.216 1.329 0 40 BDAB COc1cc(N2CCC(O)CC2)ccc1N 71863807 PLRKSIZPNZPJOS-UHFFFAOYSA-N 222.288 1.239 0 40 BDAB O=C(NCCCO)Nc1ccc2c(c1)CCO2 71905511 DUJURCCWNPEVGJ-UHFFFAOYSA-N 236.271 1.125 0 40 BDAB CCc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1 68949345 IGZPTBQXMCKODY-NWDGAFQWSA-N 219.284 1.637 0 40 BDAB Cc1noc([C@H](C)N2CCN(C(C)C)CC2)n1 69351364 OKSFXTFANPNPNZ-JTQLQIEISA-N 238.335 1.465 0 40 BDAB CCC(=O)Nc1ccc(OCC(=O)OC)cc1 18051030 HZHFXIGHJVMMRH-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB C[C@H](CN)N(C)Cc1c[nH]nc1C(C)(C)C 97095608 WSRNIYBNQDPGSV-SECBINFHSA-N 224.352 1.486 0 40 BDAB COc1ccc(C2(CNC(=N)N)CC2)cc1 97014812 XWKBVGSPGKFGFS-UHFFFAOYSA-N 219.288 1.210 0 40 BDAB Cc1cccc2c(N3CC(CO)C3)ncnc12 97108417 HMJLJMNQAVLFEV-UHFFFAOYSA-N 229.283 1.367 0 40 BDAB C[S@](=O)c1ccc(CNC(=O)C2CC2)cc1 75106112 OOUJIXHXODKTMR-MRXNPFEDSA-N 237.324 1.450 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1CCC[C@H]2CCC[C@H]21 89765057 WWJSPEKJNFEGTO-ZYHUDNBSSA-N 246.310 1.780 0 40 BDAB CCCCNC(=O)NC1(C(=O)O)CCCCC1 22177681 HRKLSHUDAVSSRE-UHFFFAOYSA-N 242.319 1.873 0 40 BDAB CN1CCC[C@H]1[C@@H]1NCCc2ccccc21 26459747 DRIGFTUOAYXPIK-UONOGXRCSA-N 216.328 1.968 0 40 BDAB CCC(=O)N1CCNC[C@H]1c1ccccc1 62608787 GFBPXXMWACDMRZ-LBPRGKRZSA-N 218.300 1.570 0 40 BDAB COc1ccccc1C(=O)c1nnc(C)o1 309528023 CEXLZNPZXZPOIA-UHFFFAOYSA-N 218.212 1.618 0 40 BDAB CC(=O)N1CCC(c2ccnc(C)n2)CC1 72187742 RNCBKBKCLBHEGJ-UHFFFAOYSA-N 219.288 1.511 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)O1 1535322202 AAPMTPGNGTYAGH-LURJTMIESA-N 217.221 1.012 0 40 BDAB O=C(N1CCCOCC1)C1(c2ccccc2)CC1 334322270 ILSXGSAPMJZBTG-UHFFFAOYSA-N 245.322 1.967 0 40 BDAB CSc1nc(-c2cccnc2)cc(=O)n1C 33359369 HUXQELKETDUKNT-UHFFFAOYSA-N 233.296 1.564 0 40 BDAB CN1CCC[C@H]1c1ccc(N2CCNCC2)nc1 72216268 UJMFGEGRNLZGBF-ZDUSSCGKSA-N 246.358 1.258 0 40 BDAB CCN1CCN(c2ccc([C@H](C)O)cn2)CC1 72225546 GJGSFCWFDZUHSY-NSHDSACASA-N 235.331 1.277 0 40 BDAB CCC[C@H](C)NC(=O)N(C)Cc1cnn(C)c1 45117760 DMOSYHNJSVSUER-JTQLQIEISA-N 238.335 1.750 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1ccc(F)cc1 75418437 OZNZRGYPCXWEAQ-KWQFWETISA-N 245.319 1.649 0 40 BDAB CCOC(=O)[C@](C)(O)C1CCCCC1 86165520 JPVOAFGJWIKZOM-LLVKDONJSA-N 200.278 1.881 0 40 BDAB CC(C)N(CC(=O)O)C1CCC(N(C)C)CC1 83318591 VWXPKAUYGWEATB-UHFFFAOYSA-N 242.363 1.654 0 40 BDAB CC[C@](C)(OC)C(=O)Nc1ccc(OC)nc1 225881863 HXVWTOFCRZQICH-LBPRGKRZSA-N 238.287 1.844 0 40 BDAB O=C(O)CN1CCC[C@@H](C(F)(F)F)C1 82413858 SRTWQWSKCXLYBS-ZCFIWIBFSA-N 211.183 1.345 0 40 BDAB Cc1ccc(CN2CCNC[C@@H]2C)cc1 41213207 BOMNRYDGBCNOIT-LBPRGKRZSA-N 204.317 1.789 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)NCc1ccco1 89938177 SLGYMCNODLULEA-JTQLQIEISA-N 237.303 1.125 0 40 BDAB CN1CCC[C@@H](C(=O)NCc2ccco2)C1 82304940 SDHAVIFGVAPSSO-SNVBAGLBSA-N 222.288 1.238 0 40 BDAB COc1ccc(CO[C@H]2CCCNC2)cc1 43501570 WPOJOYWEHMHUOS-ZDUSSCGKSA-N 221.300 1.964 0 40 BDAB CCNC(=O)c1ccc(N2CCCC2=O)cc1 48301644 MDONJKXSNVOQAX-UHFFFAOYSA-N 232.283 1.563 0 40 BDAB C[C@H](N)CN1CCC(N2CCCCC2)CC1 48551206 YAYMXMVGKIKCOC-LBPRGKRZSA-N 225.380 1.284 0 40 BDAB CCC[C@H](Nc1nc(C)ns1)C(=O)O 83647431 OEWQWFCPAQXHOL-LURJTMIESA-N 215.278 1.512 0 40 BDAB O=C(O)c1c(Br)cnn1CCF 95098601 VQNJMDZNYLUGBI-UHFFFAOYSA-N 237.028 1.313 0 40 BDAB Cn1nc(C(=O)O)c(Cl)c1OCC1CC1 96510762 XRLHCQGPLXHVKK-UHFFFAOYSA-N 230.651 1.561 0 40 BDAB Cc1cnccc1CCN1C(=O)[C@H](C)N(C)C1=O 335969546 HEVXSUNKEOVLBN-JTQLQIEISA-N 247.298 1.215 0 40 BDAB O=C(c1nccn2ccnc12)N1CCCCC1 98013026 XEXCKMYTHAADER-UHFFFAOYSA-N 230.271 1.355 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)N3CCCC3)CC[C@H]2O1 96066477 UTZNNMBSUSRXEI-SDDRHHMPSA-N 238.331 1.702 0 40 BDAB CC(C)CC(=O)Nc1cc(-n2cccn2)ncn1 90614115 AFNXAQRJIGWTGU-UHFFFAOYSA-N 245.286 1.647 0 40 BDAB O=C(O)CCCn1nccc1Br 96509881 DINMLHPMZFYAAL-UHFFFAOYSA-N 233.065 1.510 0 40 BDAB CCOc1ccc(-n2cnc(C(N)=O)c2)cc1 95094106 MGJPJALCIHOHHY-UHFFFAOYSA-N 231.255 1.370 0 40 BDAB CCN(Cc1ccoc1)c1ncnc2[nH]cnc12 96456172 CBFKCYCJKIBADY-UHFFFAOYSA-N 243.270 1.972 0 40 BDAB Cc1cncc([C@@H]2CCCN2Cc2cc[nH]n2)n1 257244976 INOMQZGQWHZDCD-ZDUSSCGKSA-N 243.314 1.845 0 40 BDAB CCOc1ccc2c(c1C(C)=O)OCC2=O 256052734 OLIHLMIFJNDEFF-UHFFFAOYSA-N 220.224 1.863 0 40 BDAB COc1ccc(C2(C(N)=O)CC2)c(OC)c1 575440526 OMQSNFZATRXIQR-UHFFFAOYSA-N 221.256 1.221 0 40 BDAB CCN(CC)CC[C@H]1CN(C)Cc2ccnn21 585112269 MGUDGYAHPGLCLO-ZDUSSCGKSA-N 236.363 1.602 0 40 BDAB Cn1cc(NC(=O)OC(C)(C)C)c(N)n1 584600948 WVXRFBKVDPVHGL-UHFFFAOYSA-N 212.253 1.349 0 40 BDAB c1ccc(CN2CC3(CCCNC3)C2)cc1 38530199 IIDCCOABJLXJJG-UHFFFAOYSA-N 216.328 1.872 0 40 BDAB COC(=O)[C@H]1CCN[C@H]1c1ccccc1 75606074 CQACFNSKPYNJEE-QWRGUYRKSA-N 205.257 1.510 0 40 BDAB in-vitro Cc1nccnc1OC[C@H]1CCCNC1 95069461 XWVSPZZXTHKUMS-JTQLQIEISA-N 207.277 1.163 0 40 BDAB Cn1ccc(NC(=O)CCc2ccccc2)n1 14899576 DLBCHEKUBRFWNK-UHFFFAOYSA-N 229.283 1.991 0 40 BDAB CC1=NN(C(=O)c2ccccn2)[C@](C)(O)C1 5232403 AWFJZMLJHSQWKA-LLVKDONJSA-N 219.244 1.012 0 40 BDAB CC(C)COC(=O)N1CCC[C@@H](C(=O)O)C1 19815929 OGBLPMCCEJATPY-SECBINFHSA-N 229.276 1.576 0 40 BDAB CCN(CC)Cc1ccc(C(=O)OC)o1 501047 BZGPZAHMZYQRBB-UHFFFAOYSA-N 211.261 1.908 0 40 BDAB in-vitro Cc1ccccc1C(=O)N1CCn2nccc2C1 253470968 AHSDNQPGOFMAQJ-UHFFFAOYSA-N 241.294 1.848 0 40 BDAB CN(C)C(=O)COC(=O)c1ccccc1Cl 8921003 IJBLCWNIHDMUOU-UHFFFAOYSA-N 241.674 1.585 0 40 BDAB COC(=O)c1ccc(C(=O)NCC(C)C)nc1 24597058 OQXBFAOBAKOTGP-UHFFFAOYSA-N 236.271 1.254 0 40 BDAB CCNC[C@H](O)Cc1ccccc1OC 1671775 GFESGUKBPXYLMA-LLVKDONJSA-N 209.289 1.208 0 40 BDAB CCOC(=O)c1c(C)nc2nc(CC)nn2c1C 9926424 VAUOOOKRKHGTFC-UHFFFAOYSA-N 248.286 1.480 0 40 BDAB Cc1nc(CCNC(=O)C2CCC2)cs1 40043071 XVQQIIVTZKKAEG-UHFFFAOYSA-N 224.329 1.910 0 40 BDAB CCN1C(=O)[C@@H](N)c2cc(Cl)ccc21 100482009 UOMGZDJNURBAGH-VIFPVBQESA-N 210.664 1.706 0 40 BDAB C[C@@H](NC(=O)Nc1cccnc1)[C@H]1CCCO1 40497846 WVPXSTJEPRBWNN-MWLCHTKSSA-N 235.287 1.771 0 40 BDAB Cc1ccccc1N1C(=O)[C@H]2C[C@@H]2C1=O 100935866 ROBIRUPOCVCYAK-IUCAKERBSA-N 201.225 1.504 0 40 BDAB Cc1nnc([C@H](C)N2C[C@H](C)O[C@H](C)C2)o1 40555319 ODBKXNSRZVLQAF-YIZRAAEISA-N 225.292 1.548 0 40 BDAB Cc1nnc(SCC(=O)c2ccc[nH]2)n1C 21620317 SEDSBIXPXSTGHM-UHFFFAOYSA-N 236.300 1.427 0 40 BDAB Nc1nnnn1NCc1cccc2ccccc12 576233 AFALQDOJHRRCMK-UHFFFAOYSA-N 240.270 1.152 0 40 BDAB O=C(NC[C@@H]1CCCN1)c1ccc(Cl)o1 53254151 BUZKDJHUQPTSEW-ZETCQYMHSA-N 228.679 1.415 0 40 BDAB O=C(O)[C@H]1CS[C@H](c2cccc(O)c2)N1 53466 FJKZSYINEIIGCM-RKDXNWHRSA-N 225.269 1.180 0 40 BDAB COc1ccccc1[C@H](O)Cc1cc[n+](C)cc1 369333 JNTIJYWTJIVWBI-CQSZACIVSA-N 244.314 1.796 0 40 BDAB Cc1cnc(N)c(C(=O)OCc2ccccc2)n1 1769588 JZXGSHVKASXPHS-UHFFFAOYSA-N 243.266 1.724 0 40 BDAB CCc1noc([C@@H](C)N2CCOCC2)n1 42651716 GQWGSLZXAIMPHJ-MRVPVSSYSA-N 211.265 1.025 0 40 BDAB COc1ccc(CC[C@@H](N)C(=O)O)cc1 2244200 JADFNIWVWZWOFA-SNVBAGLBSA-N 209.245 1.040 0 40 BDAB O=C1NC(=O)[C@H](CC(=O)c2ccccc2)S1 2479714 OBWQRHAIALRLKB-VIFPVBQESA-N 235.264 1.611 0 40 BDAB O=C(O)[C@H]1COc2ccc(Cl)cc2O1 34133755 PSTWMRLDWRKTOX-MRVPVSSYSA-N 214.604 1.564 0 40 BDAB NC(=S)Nc1ccc2oc(=O)ccc2c1 57328109 ZZDOZYLHVFNGKP-UHFFFAOYSA-N 220.253 1.449 0 40 BDAB CC(C)(O)c1cc(O)n(-c2ccccc2)n1 104220556 VLCWJMLPTLKAOJ-UHFFFAOYSA-N 218.256 1.805 0 40 BDAB COC(=O)CCCN1CCO[C@H]2CCCC[C@@H]21 43426022 QLVOZDAMDXCEMB-RYUDHWBXSA-N 241.331 1.583 0 40 BDAB Cc1ccccc1-c1nc(CCN)no1 8729363 MSFNPFVTFBIWPF-UHFFFAOYSA-N 203.245 1.546 0 40 BDAB COC(=O)c1ccc(CN2CCOC[C@@H]2C)cc1 35237072 YLVFAMVJUQFZPW-NSHDSACASA-N 249.310 1.694 0 40 BDAB O=C(O)c1ncc(-c2ccccc2)nc1C(=O)O 35572204 YHNQBRXIQYSNPH-UHFFFAOYSA-N 244.206 1.540 0 40 BDAB CC(C)c1noc([C@H](C)N2CCC(O)CC2)n1 44584523 ZRACREDQQCDABM-VIFPVBQESA-N 239.319 1.711 0 40 BDAB CCn1nc(C(F)(F)F)c(C(=O)O)c1C 57354333 DPYVXVNJWRXMBD-UHFFFAOYSA-N 222.166 1.928 0 40 BDAB CN[C@@H]1CCCN(Cc2ccc(OC)cc2)C1 53201428 VYSRWWOADBCCTB-CYBMUJFWSA-N 234.343 1.879 0 40 BDAB COc1ncccc1NC(=O)c1cc(C)no1 48344738 YTNNLILDSCMXIN-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB CONC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 119331431 CUFKSRWWPCNTGK-RQJHMYQMSA-N 240.225 1.968 0 40 BDAB O=C1NC(=O)[C@@H](Nc2ccc(F)cc2)S1 12289123 NZIGENYFBAFERD-QMMMGPOBSA-N 226.232 1.547 0 40 BDAB O=C1NC(=O)/C(=C/c2cccc(O)c2)S1 12341776 IKLKVFXCODJJRX-YVMONPNESA-N 221.237 1.716 0 40 BDAB in-vitro COc1ccccc1C(=O)CNC(C)C 12359665 FGSJNHHRBVOFTM-UHFFFAOYSA-N 207.273 1.876 0 40 BDAB COc1cc(NC(C)=O)ccc1C(C)(C)O 83254950 WPZIWMFZIMYNKP-UHFFFAOYSA-N 223.272 1.881 0 40 BDAB in-vitro COCCNC(=O)N[C@@H](C)c1cc(C)oc1C 49371462 KPZWFUQUARNHCL-VIFPVBQESA-N 240.303 1.903 0 40 BDAB O=S1(=O)CC[C@H](NCCc2ccccc2)C1 4298758 GJFFBAFTFQNHEX-LBPRGKRZSA-N 239.340 1.006 0 40 BDAB Cc1cccc(CC(=O)N[C@H]2CNCC[C@@H]2C)c1 71412896 CFUIQIOTOKSRSJ-JSGCOSHPSA-N 246.354 1.652 0 40 BDAB O=C(c1cn[nH]n1)N1CC[C@H]2CCCC[C@@H]2C1 65467116 SRCGJJVEFKEIBA-NXEZZACHSA-N 234.303 1.457 0 40 BDAB O=C(O)c1cc(-c2ccncc2F)on1 308784886 ZEOFNUYCMAUUQV-UHFFFAOYSA-N 208.148 1.574 0 40 BDAB CCOC(=O)C(=O)N[C@H](C)c1ccccc1 4980108 AZAFKJXSVRFGNK-SECBINFHSA-N 221.256 1.427 0 40 BDAB NC(=O)CCSc1nnc(-c2ccccc2)o1 7202081 SOQZDACVJCJFNN-UHFFFAOYSA-N 249.295 1.704 0 40 BDAB NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1 7653780 FXBNPRDJTRNEGF-UHFFFAOYSA-N 247.172 1.348 0 40 BDAB C[C@@H](NCc1nccn1C)[C@@H](C)n1cccn1 69368360 TVZWBTLZDIATPC-GHMZBOCLSA-N 233.319 1.356 0 40 BDAB NC[C@H]1CCCN1C(=O)[C@@H]1COc2ccccc21 70393848 ORRFIMOCGYGGJR-ZYHUDNBSSA-N 246.310 1.112 0 40 BDAB Nc1cc(-n2cnnc2)ccc1N1CCCCC1 70461775 BICFCEZSWFRAAH-UHFFFAOYSA-N 243.314 1.840 0 40 BDAB COCCN1CCN(Cc2ccccn2)C[C@@H]1C 69840645 KFPYGNRSUDYDSO-ZDUSSCGKSA-N 249.358 1.234 0 40 BDAB CSc1nc2ncnc(-n3ccnc3)c2s1 92583349 SWBVPZHKHBHYCR-UHFFFAOYSA-N 249.324 1.994 0 40 BDAB CO[C@@H]1CCC[C@@H]1OC(=O)c1ccncc1F 97148348 VDGJFUXJWKZOOA-MNOVXSKESA-N 239.246 1.945 0 40 BDAB CCn1nccc1CNC(=O)C1CCC1 28219534 XXNYHQAMTBNYQV-UHFFFAOYSA-N 207.277 1.319 0 40 BDAB Nn1ccc2ccc(Br)cc2c1=O 307002837 BNHCSQJTNILALK-UHFFFAOYSA-N 239.072 1.478 0 40 BDAB c1ccc2c(c1)OCC[C@]21COCCN1 306145476 GMDYFBAEOYCHBL-LBPRGKRZSA-N 205.257 1.284 0 40 BDAB COc1c2c(cc3c1OCO3)CCN=C2 74841 REPOQDYGCLEMFC-UHFFFAOYSA-N 205.213 1.399 0 40 BDAB biogenic COC(=O)C[C@@H](C)NCc1cccnc1 35748687 QEDOCTQYQYECEV-SECBINFHSA-N 208.261 1.123 0 40 BDAB CCCNS(=O)(=O)c1cc(F)ccc1C 37064514 PHGLNJNTAQTQDO-UHFFFAOYSA-N 231.292 1.822 0 40 BDAB COc1cccc([C@H](CN)CC(=O)O)c1 36258735 ZORMUICXNCBJGQ-VIFPVBQESA-N 209.245 1.212 0 40 BDAB COC(=O)c1ccc2nc(C3CC3)cn2n1 261300264 QFLSWKLHKSFPMQ-UHFFFAOYSA-N 217.228 1.393 0 40 BDAB Nc1cccc(S(=O)(=O)C(F)F)c1 72210067 FCOOMKBBMQXONN-UHFFFAOYSA-N 207.201 1.265 0 40 BDAB COC(=O)Cc1nnc(-c2ccc(C)s2)o1 70451584 YHEJFKBRWZCBOU-UHFFFAOYSA-N 238.268 1.822 0 40 BDAB O=c1[nH]ccc(CN2CCCCC2)c1O 34590510 BFECZMZYJKKZTA-UHFFFAOYSA-N 208.261 1.066 0 40 BDAB CCOC(=O)[C@H]1NC(=O)c2ccccc21 36467141 HFJNMJOZXCUKLQ-VIFPVBQESA-N 205.213 1.034 0 40 BDAB CO[C@@H](CNCC(=O)O)c1ccccc1 70453769 QPHPSEADNRNWOK-JTQLQIEISA-N 209.245 1.048 0 40 BDAB O=c1cc2n(cc1O)[C@@H]1CCCC[C@@H]1NC2 40164031 OYXZENZTYWZNNE-VHSXEESVSA-N 220.272 1.141 0 40 BDAB CCc1ncnc(N2CC=CCC2)c1F 238868777 MJVRPHZSLSFJQT-UHFFFAOYSA-N 207.252 1.944 0 40 BDAB Cn1cc(Cc2ccc(F)cc2)nc1N 199550947 RCXPEMZDWBACPI-UHFFFAOYSA-N 205.236 1.732 0 40 BDAB CC(=O)c1ccc([C@@H]2CCNC(=O)C2)cc1 199776907 JHAOLYXUWLFHQF-GFCCVEGCSA-N 217.268 1.883 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)CC(=O)N2 89920501 HABQUOUCNKBWBN-KWQFWETISA-N 244.294 1.453 0 40 BDAB Cc1nc(NC(=O)CCc2ccncc2)n(C)n1 195562572 GWQOURVVZDWJRH-UHFFFAOYSA-N 245.286 1.090 0 40 BDAB COC(=O)C(C)(C)N1C[C@H](C)O[C@@H](C)C1 22123107 LUZYGXULZYWEBC-IUCAKERBSA-N 215.293 1.047 0 40 BDAB O=C(CCn1ccccc1=O)NCc1ccco1 40087590 JVRKEEISERMAPV-UHFFFAOYSA-N 246.266 1.148 0 40 BDAB CCOC[C@H](C)OC(=O)c1cccc(C)n1 225393454 IEIPOKDEYJOYTH-JTQLQIEISA-N 223.272 1.972 0 40 BDAB O=C(O)C1([C@H]2CCCS2(=O)=O)CCCCC1 85399341 PNFVMGUUPUNPCJ-SECBINFHSA-N 246.328 1.599 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)c2cc(N)n[nH]2)cc1 80635960 PBASJRNKRODPRE-SECBINFHSA-N 244.298 1.791 0 40 BDAB CCC(CC)C(=O)N1C[C@@H]2CNC[C@@H]2C1 85282583 FQXLJQQPHWUMGI-PHIMTYICSA-N 210.321 1.100 0 40 BDAB COc1cccc(/C=C2/NC(=O)N(C)C2=O)c1 144067190 QFPKAOWHLFUERQ-JXMROGBWSA-N 232.239 1.218 0 40 BDAB CCN[C@@H](Cc1ccccc1C)C(=O)O 98044239 IUNVAYZDPTYJFL-NSHDSACASA-N 207.273 1.600 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)c1cccc(N)c1 96519407 REBVJAWEBBTGIX-LDYMZIIASA-N 243.328 1.125 0 40 BDAB NC(=O)c1cn(-c2ccc(F)c(Cl)c2)cn1 95094110 BDYANUGUPJBBBP-UHFFFAOYSA-N 239.637 1.764 0 40 BDAB CN(C)C(=O)N1CC[C@@H](O)[C@@H]1Cc1ccccc1 96061569 OPZMQWZIPFCSFA-QWHCGFSZSA-N 248.326 1.346 0 40 BDAB CCn1cc2c(n1)[C@H](COC)CN(CC1CC1)C2 96059894 FWSGVTZVNKTQBV-ZDUSSCGKSA-N 249.358 1.859 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H]3NC(=O)C[C@H]32)cc1 96245660 GJFSBWUOYIMQNM-VXGBXAGGSA-N 244.294 1.098 0 40 BDAB O=C1NN=C(c2ccc(F)cc2)[C@@H]2C[C@H]12 145470415 PERUQLYHQFGLSB-BDAKNGLRSA-N 204.204 1.296 0 40 BDAB Cc1ocnc1C(=O)N1C[C@@H](C)OCC1(C)C 91117651 XTXKKEBCHVFOET-MRVPVSSYSA-N 238.287 1.623 0 40 BDAB COC(=O)C(=O)c1ccc(Cl)c(F)c1 95729554 JNWDCTVANJUHNP-UHFFFAOYSA-N 216.595 1.835 0 40 BDAB O=C(c1cccnc1Cl)N1CC[C@H]2O[C@H]2C1 242722978 YAOQQRYRUITMHC-BDAKNGLRSA-N 238.674 1.348 0 40 BDAB CCN(CC)Cc1occc1C(=O)OC 55255969 HMVIXJOJTIHSMX-UHFFFAOYSA-N 211.261 1.908 0 40 BDAB COC(=O)c1ccc(Br)c(C)n1 85224846 IZHGDXUQVBDEBG-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB in-vitro CO[C@]1(CNC(=O)C(C)(C)C)CCSC1 96097508 KTINMOYABCQKEC-NSHDSACASA-N 231.361 1.671 0 40 BDAB O=C1CO[C@H](COCc2ccccc2)CCN1 409433543 SFEMDQIQBVSRNE-LBPRGKRZSA-N 235.283 1.108 0 40 BDAB CCC[C@@](C)(CO)NC(=O)c1ccncc1F 97095271 PQASRSTWCSTVBY-LBPRGKRZSA-N 240.278 1.502 0 40 BDAB O=C1C[C@H]2CC[C@@H](CN1)N2Cc1ccccc1 100402834 IZTSYUBBKNSBJC-OLZOCXBDSA-N 230.311 1.540 0 40 BDAB in-vitro Cn1c(=O)oc2ccc(Br)cc21 1582866 HJZKNNJZQLCFEI-UHFFFAOYSA-N 228.045 1.894 0 40 BDAB in-vitro CNCc1ccc(-c2nnc(C)o2)cc1 14989047 PBJZWGQLXKZEJT-UHFFFAOYSA-N 203.245 1.764 0 40 BDAB in-vitro O=C1Nc2cc3c(cc2C1=O)OC(F)(F)O3 19404676 JIGHVVQNSVOZMB-UHFFFAOYSA-N 227.122 1.143 0 40 BDAB CC(=O)N(C)[C@@H]1CCN(c2ncnc(C)c2C)C1 1888844535 FUAOYTYUHUCIBX-GFCCVEGCSA-N 248.330 1.150 0 40 BDAB Cc1ccnc(NC(=O)c2cnccn2)c1 13208136 WBOKQXMWJHUXNM-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB O=C1O[C@H]2CCC[C@H]2C12C(=O)O[C@@H]1CCC[C@@H]12 12417564 WKAGUNJQPIOBSV-QKPHDTEXSA-N 236.267 1.424 0 40 BDAB Cc1nc(N)sc1-c1n[nH]c(=S)n1C 12505804 CPTCQKPQQFKAHK-UHFFFAOYSA-N 227.318 1.492 0 40 BDAB CC(C)c1noc(CSc2nnnn2C)n1 13023555 DUJDTXGUMMIYTG-UHFFFAOYSA-N 240.292 1.009 0 40 BDAB CCOC(=O)[C@H](N)CS[C@H]1CCCCO1 19805069 QGZKVZJVXAQCSO-BDAKNGLRSA-N 233.333 1.137 0 40 BDAB Cn1c(S)nc2cccc(Cl)c2c1=O 160270088 RODMQFGOYTUEFN-UHFFFAOYSA-N 226.688 1.876 0 40 BDAB CCN(CC)CCN1C(=O)C(=O)c2ccccc21 2024878 WMHBXPUPWSINQF-UHFFFAOYSA-N 246.310 1.558 0 40 BDAB in-vitro O=C([C@@H]1CC=CCC1)N1CC[C@H](n2nccn2)C1 253472894 QJRCLLKPLFASOX-NEPJUHHUSA-N 246.314 1.408 0 40 BDAB O=C([C@H]1CCOC1)N1CC[C@@H](OCC2CC2)C1 390831331 RHADFOYFUCBJGZ-NWDGAFQWSA-N 239.315 1.050 0 40 BDAB COC(=O)c1c(C)[nH]c(C(=O)OC(C)C)c1C 10028127 QBWKDEMIAWRLFI-UHFFFAOYSA-N 239.271 1.983 0 40 BDAB CCNC[C@@H](O)Cc1ccccc1OC 6385325 GFESGUKBPXYLMA-NSHDSACASA-N 209.289 1.208 0 40 BDAB COc1ccc(-n2nc(C)c(CCO)c2O)cc1 9939640 VZDKJHWBGLYNJW-UHFFFAOYSA-N 248.282 1.430 0 40 BDAB CN1CC[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]21 1565547037 MNEVQZYZPRQDSU-DGCLKSJQSA-N 247.342 1.110 0 40 BDAB CN(Cc1ccccc1F)[C@H]1CC[C@H]1O 585298550 XCEMYNMBSBENHG-NWDGAFQWSA-N 209.264 1.781 0 40 BDAB CNCc1ccc(C(=O)NCC(F)(F)F)cc1 20281627 FCWQMPXAFVBSFM-UHFFFAOYSA-N 246.232 1.698 0 40 BDAB in-vitro CC[C@H](C)NCc1nc2ccccc2c(=O)[nH]1 20267948 KMWYMYWBSRCZJE-VIFPVBQESA-N 231.299 1.811 0 40 BDAB COCC(=O)Nc1ccc(C)c(OC)c1C 31969154 SHCAKHHSCAABQC-UHFFFAOYSA-N 223.272 1.897 0 40 BDAB Cc1cccc(CC(=O)NCC2CCNCC2)c1 52127746 WZJYPMQDKBHQCA-UHFFFAOYSA-N 246.354 1.653 0 40 BDAB O=C1Nc2cc(N3CCCC3)ccc2C1=O 32628451 KXNALUYBHWBWFL-UHFFFAOYSA-N 216.240 1.422 0 40 BDAB in-vitro COc1cccc(CC(=O)N2CCC[C@@H](N)C2)c1 41028678 VUSDKYRJYDFQTR-GFCCVEGCSA-N 248.326 1.187 0 40 BDAB CC(C)(C)c1cnc(CN2CCOCC2)o1 41363558 YSLBAIRTFRMRNB-UHFFFAOYSA-N 224.304 1.804 0 40 BDAB CN(C)C(=O)Cc1ccc2c(c1)OCCO2 33026318 DSULGHVLRUYQRV-UHFFFAOYSA-N 221.256 1.089 0 40 BDAB COC(=O)[C@]1(N)CCCN(Cc2ccccc2)C1 22029289 RVOVJXXETIQTGF-AWEZNQCLSA-N 248.326 1.153 0 40 BDAB biogenic COc1cccc(C(=O)O[C@@H]2CCCN(C)C2)c1 552407 GQBKMQROVLLWJE-CYBMUJFWSA-N 249.310 1.946 0 40 BDAB CC[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 22220588 MFVGNVWWWJGWNR-PWSUYJOCSA-N 249.310 1.845 0 40 BDAB CC(C)NC[C@@H](O)c1ccc(O)c2ncccc12 690 RSDQHEMTUCMUPQ-CYBMUJFWSA-N 246.310 1.972 0 40 BDAB in-man Cc1nnc2n1CCN[C@@H]2c1ccc(Cl)cc1 1857794778 TVWRSJDBQIHCSN-LLVKDONJSA-N 248.717 1.933 0 40 BDAB COC(=O)c1cc(Br)c(N)s1 78878680 RYHZBKZOGZTSDD-UHFFFAOYSA-N 236.090 1.879 0 40 BDAB in-vitro CCOC(=O)[C@H](C)[C@H](O)c1ccc(OC)cc1 1757020 OSVOHKIUFXQNNP-SKDRFNHKSA-N 238.283 1.928 0 40 BDAB N[C@H](Cc1c[nH]c2c(F)cccc12)C(=O)O 34027782 ADMHYWIKJSPIGJ-SECBINFHSA-N 222.219 1.261 0 40 BDAB Nc1cc(/C=C/C(=O)O)ccc1/C=C/C(=O)O 3845223 VDILBUIBPNDAPW-YBSXJGAUSA-N 233.223 1.464 0 40 BDAB Cc1cccc(CNC[C@H]2CN(C)CCO2)c1C 105472535 WTQBGDBKFOGCLV-HNNXBMFYSA-N 248.370 1.724 0 40 BDAB Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1 4203041 OWNLZVDXQOGVDK-UHFFFAOYSA-N 245.248 1.697 0 40 BDAB COc1ccc(-c2nc(CCN)no2)cc1OC 8729375 BLMAKLSAKXHZPF-UHFFFAOYSA-N 249.270 1.255 0 40 BDAB O=C(O)[C@H]1CCN(Cc2cc(F)ccc2F)C1 62133355 QCPFYIXYCLLCJT-QMMMGPOBSA-N 241.237 1.871 0 40 BDAB Cc1ccc(CNC(=O)CCCNC(N)=O)cc1 9548788 FHFXVCKRSSQZFC-UHFFFAOYSA-N 249.314 1.060 0 40 BDAB CCOC(=O)Cc1ccccc1CCO 44380397 RGOYIHXMBIZLIR-UHFFFAOYSA-N 208.257 1.327 0 40 BDAB in-vitro CCS(=O)(=O)C[C@H](O)c1ccccc1 58824705 OFZKKMJSOCRLNW-JTQLQIEISA-N 214.286 1.155 0 40 BDAB O=S(=O)(CC1CCNCC1)c1ccccc1 11967901 WXMPOTSNWRQPPF-UHFFFAOYSA-N 239.340 1.460 0 40 BDAB N=C(N)SC[C@@H]1COc2ccccc2O1 3905265 YNHSHETUOFYTPN-ZETCQYMHSA-N 224.285 1.453 0 40 BDAB Cn1c(C(=O)N2CCOCC2)cc2occc21 5001346 DRPHMZQCVCYZFX-UHFFFAOYSA-N 234.255 1.244 0 40 BDAB COc1cn(-c2ccccc2)nc1C(=O)O 4206186 PIHGVXDRIJINMH-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB in-vitro NC(=O)c1cc(Cl)c(O)c(Cl)c1 4426125 XIDBELOIUFHQAW-UHFFFAOYSA-N 206.028 1.798 0 40 BDAB in-vitro N[C@H](Cc1ccccc1)C(=O)C(F)(F)F 20285469 ZNXJGEZIJAPSKJ-MRVPVSSYSA-N 217.190 1.688 0 40 BDAB CC[C@H](CCO)NC(=O)c1ccncc1Cl 95439945 OWEVGWGILDCKSO-MRVPVSSYSA-N 242.706 1.626 0 40 BDAB Cn1ccc(NS(=O)(=O)c2ccccc2)n1 16971997 VMXDKIKHYCURNR-UHFFFAOYSA-N 237.284 1.221 0 40 BDAB COC(=O)c1ccc(=O)n(CC2CCC2)c1C 95435652 BINWWPBAINQKBD-UHFFFAOYSA-N 235.283 1.743 0 40 BDAB CN1CCO[C@@H](CNCCc2cccs2)C1 69590223 WGUVMJRDWAOUMH-NSHDSACASA-N 240.372 1.211 0 40 BDAB COCCN1CCN(CC=C(C)C)C[C@@H]1C 69847454 RXIWXBQBGGUKSI-ZDUSSCGKSA-N 226.364 1.605 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1cccc(OC)c1 8699282 YFQZRSSPZDVWSK-NEPJUHHUSA-N 235.283 1.171 0 40 BDAB COC[C@H](N)C(=O)Nc1ccc(C)c(Cl)c1 88002250 RNUBZPQJWYUXQV-JTQLQIEISA-N 242.706 1.561 0 40 BDAB CCCCNS(=O)(=O)N1CCCCC1 74752962 OSVRZVIRKWUFNR-UHFFFAOYSA-N 220.338 1.107 0 40 BDAB Cc1ccc(CNCC[S@](C)=O)cc1 89633238 LSROWRYRWJRJPK-CQSZACIVSA-N 211.330 1.463 0 40 BDAB O=C(O)[C@@H](O)c1ccc2ccccc2c1 29568704 UJDJTWLEXYIASW-NSHDSACASA-N 202.209 1.958 0 40 BDAB c1ccc(N2CCN3CCCC[C@@H]3C2)nc1 89883835 IFHUKUKTYQUIAK-GFCCVEGCSA-N 217.316 1.756 0 40 BDAB CC(C)(CF)NC(=O)c1cscn1 306229291 YGSVDPZUAXXNES-UHFFFAOYSA-N 202.254 1.621 0 40 BDAB Cc1cc(N2CCCCC2)ncc1CN 72223493 SLPFBWIJWJZBEH-UHFFFAOYSA-N 205.305 1.839 0 40 BDAB COC(=O)[C@H](C)CN[C@H]1CCCC[C@H]1C 35133348 BKFQOFXANZLMRR-MXWKQRLJSA-N 213.321 1.964 0 40 BDAB COc1ccc([C@@](C)(O)CN)cc1Cl 36159296 IZHLOHHRFUOGBT-JTQLQIEISA-N 215.680 1.515 0 40 BDAB COC(=O)/C=C\CN1C(=O)c2ccccc2C1=O 31716171 LLDZOOUNGYCZSH-DAXSKMNVSA-N 245.234 1.012 0 40 BDAB Cn1nc(-c2ccccn2)cc1C(=O)O 77606194 PQSQNZNTVNGSAE-UHFFFAOYSA-N 203.201 1.180 0 40 BDAB CCC(=O)N1N=C(C)C[C@]1(O)C(F)(F)F 32099978 SQSJFTRZAJRKOL-ZETCQYMHSA-N 224.182 1.256 0 40 BDAB C[C@@](N)(CO)c1ccccc1Br 38124540 HYMVIYDMZAFEPS-SECBINFHSA-N 230.105 1.615 0 40 BDAB CC(C)N(C(=O)[C@H](C)N)[C@H](C)c1cnccn1 79435812 AAXWEXJSOYAKJL-VHSXEESVSA-N 236.319 1.122 0 40 BDAB C[C@](C(=O)O)(c1cccs1)N1CCOCC1 70453229 DYHAFNMVIFWRST-LLVKDONJSA-N 241.312 1.380 0 40 BDAB CC1(C)[C@@]2(C)CC[C@]1(C(=O)O)[C@@H]2C(=O)O 218260811 VBJQVDLAQWAGAK-LIEZGIJOSA-N 212.245 1.598 0 40 BDAB CCCCNc1ccc(N)cc1C(N)=O 41046208 PUHWYVUZEIESFU-UHFFFAOYSA-N 207.277 1.580 0 40 BDAB CCc1nc(-c2ccc(OC)c(N)c2)no1 225176079 QFBJVWZZUDBPAI-UHFFFAOYSA-N 219.244 1.890 0 40 BDAB CC(C)N(CC(=O)O)CC1CCN(C)CC1 83318589 PPZORSZZOSIHNS-UHFFFAOYSA-N 228.336 1.123 0 40 BDAB COc1ccc(C[C@@H]2CNCCO2)cc1OC 84049980 KEFUKKBDWNJHSF-LLVKDONJSA-N 237.299 1.235 0 40 BDAB CCOC(=O)Cc1ccncc1C(C)=O 199816654 HVQQLQQJRDGSJP-UHFFFAOYSA-N 207.229 1.390 0 40 BDAB Nc1ncc2c(n1)C[C@H](C(F)(F)F)C[C@@H]2O 85399263 DVZLOYBFXXPHGU-FFWSUHOLSA-N 233.193 1.217 0 40 BDAB COC(=O)c1ccc([C@H]2CCCC2=O)nc1 85400056 RVIKRLPISXCFNZ-SECBINFHSA-N 219.240 1.705 0 40 BDAB CCN(CCCN1CCCC1)C(=O)N(C)C 195577659 WPIBJIVEKKSZLJ-UHFFFAOYSA-N 227.352 1.476 0 40 BDAB CCOC[C@@H](C)OC(=O)c1cnc(C)nc1C 190673285 NBDRHQPABGKAJG-MRVPVSSYSA-N 238.287 1.675 0 40 BDAB Cc1ccc(N2CC[C@H](OCCN)C2)cc1C 96528332 DAUCLZKQMBURSQ-AWEZNQCLSA-N 234.343 1.857 0 40 BDAB CC1CCC(O)(CN2CCC(N)CC2)CC1 96511432 MFDKOXPQOIJQGD-UHFFFAOYSA-N 226.364 1.351 0 40 BDAB O=C(O)c1cnc(NCC2CCOCC2)nc1 98214057 XFRWMZXFRKENIT-UHFFFAOYSA-N 237.259 1.013 0 40 BDAB CC(C)=C[C@H]1[C@H](C(=O)N2CC[C@H](O)C2)C1(C)C 98016410 PJEMFWVXBCGZIY-SDDRHHMPSA-N 237.343 1.818 0 40 BDAB CCOCCCNCc1ccnn1C(C)C 256053066 PVIQHDBNTQQGKX-UHFFFAOYSA-N 225.336 1.980 0 40 BDAB CO[C@@H]1c2cc(O)ccc2O[C@H]2OCC[C@@H]12 257271691 MZKDKRZMTLOBST-KPXOXKRLSA-N 222.240 1.835 0 40 BDAB O=C(O)CN1CCC[C@H](O)[C@@H]1Cc1ccccc1 585269462 VLBUVLSAHNKRDD-STQMWFEESA-N 249.310 1.139 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)c(C(N)=O)c1 31987993 AQUXEKSVKSCQTL-SVRRBLITSA-N 236.246 1.519 0 40 BDAB C[C@@H]1C[C@@H]1c1nc(-c2cnccn2)no1 84508551 URUTYPJRUAJGRX-RQJHMYQMSA-N 202.217 1.650 0 40 BDAB C[C@H](NS(=O)(=O)C1CC1)C(C)(C)CN(C)C 75110001 WWVMMOOGPGKMKB-VIFPVBQESA-N 248.392 1.045 0 40 BDAB Cc1nnc(N2CC[C@@H](O)C2)c2ccccc12 61707319 BSPIIDXJDVMEME-SNVBAGLBSA-N 229.283 1.509 0 40 BDAB CC(C)(C)OC(=O)NC1C[C@@H]2C(N)[C@H]2C1 106114505 LZMSKIPGFRYLES-QXNPHUFVSA-N 212.293 1.247 0 40 BDAB Cc1ccnc(NC2CCC3(CC2)OCCO3)n1 95398907 KVPBANDLMORRLU-UHFFFAOYSA-N 249.314 1.883 0 40 BDAB O[C@@H](c1cccc(F)c1)C1CCNCC1 36075378 JSMWTFXOWGPUKR-GFCCVEGCSA-N 209.264 1.859 0 40 BDAB CCOC(=O)C[C@@H](O)CC(=O)OC(C)(C)C 5979714 FPBJFAVNPRGOQA-MRVPVSSYSA-N 232.276 1.032 0 40 BDAB Cc1cc(C)cc(OC[C@H]2CNCCO2)c1 11587396 XGJAZIQXEVIHPS-CYBMUJFWSA-N 221.300 1.671 0 40 BDAB CC(=O)OCC[C@H](OC(C)=O)c1ccccn1 13284241 UGXGFKYGAPFDBK-LBPRGKRZSA-N 237.255 1.639 0 40 BDAB C[C@H]1NCC=CC[C@@H]1C(=O)N1CCCCC1 19462286 BPVZHDDIKNHAQP-NEPJUHHUSA-N 222.332 1.553 0 40 BDAB O=C(O)[C@@H](c1ccccc1)N1CCSCC1 20551413 WGXRXRGHKXSFNQ-LLVKDONJSA-N 237.324 1.861 0 40 BDAB in-vitro O=C1NCCC[C@H]1Oc1nc2ccccc2s1 585655138 UANDZJBMPYYKOH-SECBINFHSA-N 248.307 1.954 0 40 BDAB CSCC[C@H]1NC(=O)N(C(C)C)C1=O 8235623 QCGPGPIPSIKMDN-SSDOTTSWSA-N 216.306 1.068 0 40 BDAB biogenic CN(C)C(=O)[C@@H](c1ccccc1)N1CCCC1 32751272 RKAHKFHKGQWJAR-CYBMUJFWSA-N 232.327 1.912 0 40 BDAB Cn1ncc(NC[C@@H]2CCCO2)c(Cl)c1=O 40490035 WCCDCXOEXYIINP-ZETCQYMHSA-N 243.694 1.025 0 40 BDAB CN1CCN(c2ccc(C=O)cc2F)CC1 20078925 TZYOCMHJYISNCN-UHFFFAOYSA-N 222.263 1.390 0 40 BDAB in-vitro COc1ccc(C(=O)Nc2nccs2)cc1N 20155952 HQEKXZRVGLVJSM-UHFFFAOYSA-N 249.295 1.986 0 40 BDAB O=C1N=C(O)[C@]2(CCN(Cc3ccccc3)C2)N1 20362929 RZHBDUGHJGKVFY-CYBMUJFWSA-N 245.282 1.311 0 40 BDAB CC(C)NC(=O)[C@H](C)Oc1cccc(C=O)c1 20304225 UFRBACDYOGLWJW-JTQLQIEISA-N 235.283 1.791 0 40 BDAB CCCNC(=O)Cn1ccc(C(F)(F)F)n1 40459991 VTRDKEMIFIPXFP-UHFFFAOYSA-N 235.209 1.428 0 40 BDAB Fc1ccc(CNc2ccc3nncn3n2)cc1 20728892 VCUQAHWCXDTNME-UHFFFAOYSA-N 243.245 1.876 0 40 BDAB CCN(CC)C(=O)CSc1nnc(N)s1 366724 DEGAVFMWIQZDTL-UHFFFAOYSA-N 246.361 1.081 0 40 BDAB CCN1CCN(C(=O)c2ccccc2F)CC1 796955 LJWUTBITKPGDLF-UHFFFAOYSA-N 236.290 1.603 0 40 BDAB CS(=O)(=O)NC(=O)c1cc2ccccc2o1 42278964 KMCFMYQKONGNSM-UHFFFAOYSA-N 239.252 1.122 0 40 BDAB NC(=O)c1cccc(C(=O)N2CCCC2)c1 23081449 NJMDZFXEEZYNBU-UHFFFAOYSA-N 218.256 1.022 0 40 BDAB CC(C)NS(=O)(=O)c1cccnc1Cl 987867 LNZOWOXYQNKKEL-UHFFFAOYSA-N 234.708 1.422 0 40 BDAB CN(CCO)CC[C@H]1COc2ccccc2O1 1638857 RLTYCLLSHWGJIQ-NSHDSACASA-N 237.299 1.141 0 40 BDAB Cc1ccc(C[n+]2cc(O)on2)cc1C 1684198 MPXKEBISZXOXPI-UHFFFAOYSA-O 205.237 1.333 0 40 BDAB CC(=O)Nc1cc(C)cc(C(=O)O)c1C 1736772 LIDGACFIPCDVKN-UHFFFAOYSA-N 207.229 1.960 0 40 BDAB OCCN1OCCC[C@@H]1c1ccccc1 2028537 LCXIVDZENJZAEU-GFCCVEGCSA-N 207.273 1.747 0 40 BDAB CCOC(=O)[C@H](c1ccccc1)N(C)C 2048477 FTMOCNFKSDIFQK-NSHDSACASA-N 207.273 1.852 0 40 BDAB CCc1c(O)[nH]c2ccc(F)cc2c1=O 2551716 IGOFJFGYZRONGV-UHFFFAOYSA-N 207.204 1.935 0 40 BDAB CN(C)C(=O)[C@@]1(C)CSC(=S)S1 3164116 YHHOFQXAEPVSBU-SSDOTTSWSA-N 221.372 1.598 0 40 BDAB CC(C)=C[C@@H]1C=C(C)[C@@H](C)[C@@H]2C(=O)NNC(=O)[C@@H]21 4151617 AGFYVJCJRQPJIS-WISYIIOYSA-N 248.326 1.558 0 40 BDAB O=C(O[C@H]1C=CS(=O)(=O)C1)c1ccccc1 1236545 UKNMGQQSCIOHRI-JTQLQIEISA-N 238.264 1.154 0 40 BDAB O=C(Nc1nnc(S)[nH]1)NC1CCCCC1 6261875 KDEGEBJFKGWXAW-UHFFFAOYSA-N 241.320 1.548 0 40 BDAB CC(C)[C@@H](C)NC(=O)CN1CCSCC1 47986525 GSISQKKIEVIYGN-SNVBAGLBSA-N 230.377 1.196 0 40 BDAB O=C(O)CC[C@H]1CCCCN1C(=O)C1CC1 50921120 AYQPLGLVQPOIGL-SNVBAGLBSA-N 225.288 1.642 0 40 BDAB CCCCC[C@@H]1C[C@H](CC(=O)O)C(=O)O1 2090520 PTYWKTSUOWGNCD-RKDXNWHRSA-N 214.261 1.973 0 40 BDAB biogenic COc1ncccc1CNC(=O)N1CCC1 44968856 MKCCHDSDTXLZNS-UHFFFAOYSA-N 221.260 1.006 0 40 BDAB Cc1noc(C2CCN(C(=O)C(C)C)CC2)n1 54664355 NHNXMYLUPYOJSL-UHFFFAOYSA-N 237.303 1.740 0 40 BDAB Cc1noc([C@@H](C)NC(=O)CCC(C)C)n1 58368898 YZHXSVOEXRZKHQ-MRVPVSSYSA-N 225.292 1.991 0 40 BDAB Cc1ccc(CCC(=O)N2CCOCC2)cc1 10434023 LTVIVDFXGQYYBW-UHFFFAOYSA-N 233.311 1.786 0 40 BDAB CC[C@H](C)NC(=O)c1nc(O)c2ccccc2n1 28210238 OPVBVYATHMYOTK-QMMMGPOBSA-N 245.282 1.864 0 40 BDAB CCONC(=O)c1ccc(OC)c(F)c1 12779673 HHQIDULFKGKELH-UHFFFAOYSA-N 213.208 1.516 0 40 BDAB Cc1noc([C@H](C)Sc2nnc(N)s2)n1 58605379 RCSRQHLDSJGKOJ-VKHMYHEASA-N 243.317 1.665 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2 53388464 YVUKOZFPKCNFEA-JTQLQIEISA-N 233.311 1.999 0 40 BDAB NC(=O)c1ccc(CN2CCCCC2)s1 72797081 VJMAODNNAUXAHS-UHFFFAOYSA-N 224.329 1.833 0 40 BDAB c1cn([C@@H]2CCC[C@@H]2NC2CCOCC2)cn1 37106387 XQLSHRWPTKXEHA-QWHCGFSZSA-N 235.331 1.745 0 40 BDAB CC(C)C[C@H]1NC(=O)c2ccccc2NC1=O 22126699 SCMSPSNUIDGTME-LLVKDONJSA-N 232.283 1.783 0 40 BDAB Cc1cc(C)cc(C(=O)NC[C@@H](C)O)c1 12926160 RIEOKWZZXLYJKG-SNVBAGLBSA-N 207.273 1.414 0 40 BDAB O=C([C@H]1C[C@@H]1c1ccccc1F)N1CCNCC1 38478378 CQIWZIIWZMWNKV-NEPJUHHUSA-N 248.301 1.361 0 40 BDAB COC(=O)c1cc(-c2ccc(F)cc2)nc(O)n1 83191448 NULFJQHSKHDZOK-UHFFFAOYSA-N 248.213 1.775 0 40 BDAB CCC[C@H](NC(N)=O)C(=O)N(C)C1CCCC1 49105867 FGXMZWCZWIWAPN-JTQLQIEISA-N 241.335 1.224 0 40 BDAB CCOC(=O)CNC(=O)Nc1cccc(C)c1 13328453 CSGDEBFTEOQVMR-UHFFFAOYSA-N 236.271 1.680 0 40 BDAB CNC(=O)[C@@](O)(c1ccccc1)C(F)(F)F 13976044 FLRFUUXGMPMDHN-VIFPVBQESA-N 233.189 1.183 0 40 BDAB C[C@H]1CN(Cc2cn3ccccc3n2)C[C@@H](C)O1 14194839 UFKJQLKVAHXECF-TXEJJXNPSA-N 245.326 1.944 0 40 BDAB COc1ccc([C@H](O)CCC(=O)O)cc1C 6678493 MEJXHSLFFRKQGX-SNVBAGLBSA-N 224.256 1.902 0 40 BDAB CNC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 14899022 NQGHAJASKMMXAD-UHFFFAOYSA-N 244.298 1.514 0 40 BDAB CCCC(=O)NCCNC(=O)c1ccc(C)nc1 4985572 IOVIAGDUNNQETQ-UHFFFAOYSA-N 249.314 1.036 0 40 BDAB OC[C@H]1CCCN(c2ncnc3sccc23)C1 5978824 POCWFKUKJOBVPW-VIFPVBQESA-N 249.339 1.900 0 40 BDAB CC(C)C(=O)NC1(C(=O)O)Cc2ccccc2C1 95424510 GZZKZDDTALUWTE-UHFFFAOYSA-N 247.294 1.381 0 40 BDAB CC[C@H](NC[C@H](O)CC)[C@H]1CCCO1 96502733 AIIIIAIJRGKZPA-OUAUKWLOSA-N 201.310 1.305 0 40 BDAB COCCC1(C(=O)NCc2ncoc2C)CC1 95450916 ATSQSRLEBZPVPW-UHFFFAOYSA-N 238.287 1.416 0 40 BDAB CCN(C)c1ccc(C(=O)OCCO)cc1 95956068 YCKRXYKOTOMGMM-UHFFFAOYSA-N 223.272 1.292 0 40 BDAB CC[C@H](CO)NC(=O)Nc1ccncc1F 97136091 JHKQFZGJVMFMKH-SSDOTTSWSA-N 227.239 1.113 0 40 BDAB CON(C)C(=O)c1ccc(Br)nc1 39927994 SBQQNLRKWKBQGA-UHFFFAOYSA-N 245.076 1.478 0 40 BDAB NC(=O)CCn1ccc(=O)c2cc(F)ccc21 64873640 GOKLMGPTQSUWIL-UHFFFAOYSA-N 234.230 1.016 0 40 BDAB CCn1nccc1CNCc1ccnn1CC 20349942 FVEKXACVSPMNGJ-UHFFFAOYSA-N 233.319 1.409 0 40 BDAB C[C@](N)(CO)c1ccc(Br)cc1 38124590 OVNIDBFUZGLLRQ-VIFPVBQESA-N 230.105 1.615 0 40 BDAB CC(C)N1CCN(c2ccc(CCO)cn2)CC1 72225624 VSLHIWYSBGDKOE-UHFFFAOYSA-N 249.358 1.147 0 40 BDAB CC[C@H](NC)[C@H](C)NC(=O)OC(C)(C)C 72207610 WIMPVGZRKLLUJS-IUCAKERBSA-N 216.325 1.898 0 40 BDAB CCc1nc2ncc3c(n2n1)CC(C)(C)CC3=O 72373707 GOFNXNVPLPXBLJ-UHFFFAOYSA-N 244.298 1.842 0 40 BDAB CC(C)(C)NC(=O)CCNC(=O)OC(C)(C)C 32579438 XEGJFNPJUVWNGZ-UHFFFAOYSA-N 244.335 1.816 0 40 BDAB COc1ccccc1Cc1noc(C2CNC2)n1 48981085 NRNZLRKRWHREBT-UHFFFAOYSA-N 245.282 1.356 0 40 BDAB CCOC(=O)c1ccc(Cl)nc1C=O 225735228 HVHKXYKBPOUISU-UHFFFAOYSA-N 213.620 1.724 0 40 BDAB Nc1ncc2c(n1)CN(Cc1ccccc1)C2=O 46088064 XFEUNLKCNVNGLA-UHFFFAOYSA-N 240.266 1.215 0 40 BDAB CCOC(=O)c1cn(-c2ccc(F)cc2)nc1N 41127995 ITUAPIXWDSBTSG-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB NC1=NC[C@H](c2ccc(Br)cc2)O1 63110937 QKNWNIQGFNMGFH-MRVPVSSYSA-N 241.088 1.835 0 40 BDAB in-vitro CC(=O)Nc1cnc(N2CCCC2)nc1 224245433 VKTBHRUPELSBCZ-UHFFFAOYSA-N 206.249 1.035 0 40 BDAB Cc1ccc2c([C@H](N)CC(=O)O)c[nH]c2c1 44220202 NHENSSFHANXIPV-SNVBAGLBSA-N 218.256 1.951 0 40 BDAB COC(=O)c1cnn(-c2ncccc2Cl)n1 89261897 RAZXWUSYUIPCDK-UHFFFAOYSA-N 238.634 1.102 0 40 BDAB OCC1(NC[C@H]2C[C@@H]3C=C[C@H]2C3)CCOCC1 85325043 MCHHVLUDGJROQR-FRRDWIJNSA-N 237.343 1.330 0 40 BDAB Cc1cn2c(n1)[C@@H](CNC1CCOCC1)CCC2 95402072 PGUBUILZWIOXIC-GFCCVEGCSA-N 249.358 1.838 0 40 BDAB CCNCCNC(=O)c1cc(C)c(CC)o1 96482539 IUSDQOGTFNFNQC-UHFFFAOYSA-N 224.304 1.490 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](O)C1 96125863 XTVWTTVLXSZYBZ-DTWKUNHWSA-N 215.293 1.672 0 40 BDAB CC1(C)CC(=O)c2c(nc3nonc3c2N)C1 95482586 FFEGLKFLECZZGK-UHFFFAOYSA-N 232.243 1.355 0 40 BDAB CCS(=O)(=O)[C@@H]1C[C@@H]1c1ccc(N)cc1 96510154 ROUFKAJZKFXTDO-GHMZBOCLSA-N 225.313 1.559 0 40 BDAB CC(C)Cn1nccc1CNCc1ccn(C)n1 256050529 FJPRYGKMLWGRHA-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](CO)[C@H]1C2 575441357 GFWXXNIWHNQNTE-LPEHRKFASA-N 227.304 1.624 0 40 BDAB CCCN(CCO)C[C@@H](O)c1ccc(F)cc1 66346152 ZNWURPCTDJOZAV-CYBMUJFWSA-N 241.306 1.563 0 40 BDAB O=C(O)[C@@H](O)Cc1cccc2ccccc12 34027708 OLGKAGFGKUUJIO-LBPRGKRZSA-N 216.236 1.828 0 40 BDAB in-vitro CN(Cc1ccccn1)c1cccc(C(=O)O)n1 51042969 WWHFZKHMUGQFQN-UHFFFAOYSA-N 243.266 1.811 0 40 BDAB in-vitro OCc1ccnc(N2CCCCCC2)n1 54793135 MTXRAINJYJJZFR-UHFFFAOYSA-N 207.277 1.349 0 40 BDAB CC(C)(C)n1ncc2c(NCC(=O)O)ncnc21 62208614 JZUQLYQZINISOX-UHFFFAOYSA-N 249.274 1.078 0 40 BDAB Cc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1C 82611678 MVZDYDDJRRIYQQ-GFCCVEGCSA-N 247.294 1.737 0 40 BDAB Cc1ccc(C(=O)NC[C@H](C)N2CCCC2)o1 42503106 YZDSMKWXCMMDNL-JTQLQIEISA-N 236.315 1.802 0 40 BDAB CCN(CCc1ccccc1)[C@H]1CCNC1=O 95978639 CGWDBKRVQCWYSB-ZDUSSCGKSA-N 232.327 1.440 0 40 BDAB C[C@@H](NCc1noc(C2CC2)n1)[C@@H]1CCOC1 97096454 UZLLZSAGLDWAPH-PSASIEDQSA-N 237.303 1.462 0 40 BDAB CN(C(=O)CC1CC1)[C@@H]1CC[S@@](=N)(=O)C1 725351194 LYACRGSGZWFMJA-RFAUZJTJSA-N 230.333 1.064 0 40 BDAB CC1=NNC(=O)C[C@@H]1[C@@H](O)c1ccc(F)cc1 5757823 TYNRWEDHXYLJOQ-JQWIXIFHSA-N 236.246 1.371 0 40 BDAB COCCNC(=O)N1[C@H]2C=CC[C@H]1CC2 208026749 QNDQBUTZWIVTQZ-UWVGGRQHSA-N 210.277 1.135 0 40 BDAB O=C1c2ccccc2C(=O)N1[C@H]1CC[C@H](O)CC1 100007877 YLHCMDNAKVPTIO-AOOOYVTPSA-N 245.278 1.586 0 40 BDAB CN(C)CC(C)(C)CNC1CCOCC1 36303850 NCURRLCGGXRRDJ-UHFFFAOYSA-N 214.353 1.343 0 40 BDAB O=C(NCCCn1cccn1)c1ccncc1 27928650 OKWKZMBXFKUMRY-UHFFFAOYSA-N 230.271 1.098 0 40 BDAB O=C(Cn1ccnc1)NCCOc1ccccc1 29594298 QFDDULKZJFXPHN-UHFFFAOYSA-N 245.282 1.078 0 40 BDAB COC(CNC(=O)Nc1ccccc1)OC 131257 JBBNOJJHEKXYFO-UHFFFAOYSA-N 224.260 1.427 0 40 BDAB COCC(=O)Nc1cc(N)ccc1Cl 20344676 OCRCZDRYMCTVCW-UHFFFAOYSA-N 214.652 1.507 0 40 BDAB CN1CC[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]21 1565547039 MNEVQZYZPRQDSU-YPMHNXCESA-N 247.342 1.110 0 40 BDAB CCCCNc1nc(C)c(N)c2c1C(=O)OC2 15107957 PUIDRGAKOGPMCR-UHFFFAOYSA-N 235.287 1.855 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)c1ccccc1 40634477 HRMQGVGFYIAVIX-GHMZBOCLSA-N 219.284 1.936 0 40 BDAB Cc1cc(O)n2[nH]c(=O)c(-c3ccccc3)c2n1 100856213 JLFUYTIGUGIVKJ-UHFFFAOYSA-N 241.250 1.704 0 40 BDAB CCCn1nnnc1CN1C[C@H](C)C[C@@H](C)C1 40465734 PRSNWUHRTZFPSF-GHMZBOCLSA-N 237.351 1.561 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)Cn2cccn2)o1 40476079 KAQOOBWZCGHKHK-SNVBAGLBSA-N 233.271 1.662 0 40 BDAB CC[C@@](C)(O)c1cn(Cc2ccccc2)nn1 234683 UDGYZCABPBSVFH-CYBMUJFWSA-N 231.299 1.944 0 40 BDAB CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccc(C)cc1 22129944 NGKNKSOOFHUJQF-WCQYABFASA-N 247.294 1.989 0 40 BDAB C[C@H](N)c1ccc(N2CCCS2(=O)=O)cc1 19420895 ZYDYTIIIADYIDK-VIFPVBQESA-N 240.328 1.246 0 40 BDAB Cc1nccn1C[C@H](O)COc1ccccc1 72634 RHTXCFRIEYHAHM-LBPRGKRZSA-N 232.283 1.631 0 40 BDAB CCCOC(=O)[C@@H](NC(=O)OCC)C(C)C 84756635 CMWNOGRHNCDLAY-VIFPVBQESA-N 231.292 1.710 0 40 BDAB CS(=O)(=O)c1ccc2c(c1)NCCC2 47844121 JIRLKZNBXVTGIF-UHFFFAOYSA-N 211.286 1.448 0 40 BDAB in-vitro O=C(NC[C@H]1CCCO1)c1n[nH]c2c1CCCC2 62065491 YWLITUNTEMHFDX-SECBINFHSA-N 249.314 1.197 0 40 BDAB CC(C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 819686 FSURAZIHRDGGRQ-LBPRGKRZSA-N 245.326 1.562 0 40 BDAB CCOC(=O)c1cn(-c2ccccc2)nn1 33814494 DBGFDOPIMFLRJU-UHFFFAOYSA-N 217.228 1.444 0 40 BDAB CC(=O)Oc1ccc(N)cc1OC(C)=O 1714477 JPBLUIHWOVGRCD-UHFFFAOYSA-N 209.201 1.119 0 40 BDAB Cc1cccc(OC[C@H](O)CN2CC2)c1 2033665 AXYHEGRILUPRDY-LLVKDONJSA-N 207.273 1.050 0 40 BDAB CC(C)OC[C@@H](O)CN1C[C@@H](C)C[C@H](C)C1 6469207 UNQYRDSDDCNSAO-AVGNSLFASA-N 229.364 1.750 0 40 BDAB COc1ccc(OC)c2[nH]c(C(N)=O)cc12 8473624 GCWMXHXSDWMWJV-UHFFFAOYSA-N 220.228 1.284 0 40 BDAB CSCC(=O)NCCc1cccs1 43945710 QMPDCKVWRYSZOP-UHFFFAOYSA-N 215.343 1.770 0 40 BDAB C[C@H]1COCCN1Cc1nnsc1Cl 35248625 DWVHJCUCGIICOO-LURJTMIESA-N 233.724 1.412 0 40 BDAB C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO1 35221406 WFCPFRCXTJZDAM-RQJHMYQMSA-N 247.751 1.801 0 40 BDAB C[C@H](NCCOc1ccccc1)C(=O)O 35388478 HXFSUYGAWYZACD-VIFPVBQESA-N 209.245 1.128 0 40 BDAB NCc1nnc2ccc(-c3ccccc3)nn12 58021708 YPHJBEMWJNBPJH-UHFFFAOYSA-N 225.255 1.250 0 40 BDAB CN1C[C@@H]2C[C@@H]1CN2C(=O)OC(C)(C)C 100020341 VYYZBKDBMOBMBG-BDAKNGLRSA-N 212.293 1.310 0 40 BDAB COC(=O)c1ccccc1C1CCNCC1 2391725 FTYWVJRACDMVTQ-UHFFFAOYSA-N 219.284 1.940 0 40 BDAB CCOC(=O)CCCC(=O)c1ccncc1 2379086 RWJSAYWXFAUJIN-UHFFFAOYSA-N 221.256 1.998 0 40 BDAB O=C1NCCCC[C@H]1Oc1ccc(O)cc1 36896732 ZRDSKVPEERFXRU-LLVKDONJSA-N 221.256 1.440 0 40 BDAB in-vitro CCCc1cc(C(=O)NCc2cccnc2)[nH]n1 29517650 CWLWFPXGQSCMQY-UHFFFAOYSA-N 244.298 1.687 0 40 BDAB CC(C)C1CCC(C)(OC[C@H](O)CO)CC1 113168247 DISYHRKLFBBFAS-OTTFEQOBSA-N 230.348 1.961 0 40 BDAB CNS(=O)(=O)c1ccc(F)cc1C 37375344 ODHCJVJWWFGYJE-UHFFFAOYSA-N 203.238 1.042 0 40 BDAB O=C(O)c1cnc(F)c(-c2cccnc2)c1 47213737 BWSZJFOTTXJJCP-UHFFFAOYSA-N 218.187 1.981 0 40 BDAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1ccccc1=O 12938544 GLMQSTVQKUDYAV-TXEJJXNPSA-N 248.326 1.638 0 40 BDAB CCN1CCC[C@H](CNC(=O)[C@H]2C[C@@H]2C)C1 63865499 PVPYEWASVQBCNQ-TUAOUCFPSA-N 224.348 1.491 0 40 BDAB CCCN1CCOC[C@@H]1c1noc(C(C)C)n1 96000311 RHERBLHSIMSKAY-SNVBAGLBSA-N 239.319 1.976 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)C2CC2)c(=O)[nH]1 65494884 IZZOHGWAFYAMAN-QMMMGPOBSA-N 220.272 1.212 0 40 BDAB CCOC(=O)CC(=O)Nc1ccccc1C 4739062 ZPBOKIJENHYTSG-UHFFFAOYSA-N 221.256 1.887 0 40 BDAB CCn1nccc1C(=O)NCc1ccncc1 28575993 YQPIZXOEQDHQOC-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB O=C(c1cc[nH]n1)N1CCO[C@H]2CCCC[C@H]21 71805035 FTYNJONLLXZZOS-MNOVXSKESA-N 235.287 1.193 0 40 BDAB COC(=O)c1ccc(CNC(=O)C2CC2)cc1 8486507 KDKKMRBAOOYTRN-UHFFFAOYSA-N 233.267 1.499 0 40 BDAB OCCCN1CC[C@@H](c2cccc(F)c2)C1 69879553 LPUCXZBWZQSUKA-GFCCVEGCSA-N 223.291 1.997 0 40 BDAB CNC1CCN(CCC(F)(F)F)CC1 63100400 NIPQVFDTZJOSDG-UHFFFAOYSA-N 210.243 1.623 0 40 BDAB OCc1cc(CNc2ncccn2)ccc1F 95973102 JZQQYPMIWXSMQL-UHFFFAOYSA-N 233.246 1.720 0 40 BDAB O=C(Nc1n[nH]c(C2CCC2)n1)c1ccco1 97376626 FFUKFOWPUDGCJN-UHFFFAOYSA-N 232.243 1.918 0 40 BDAB CCOCc1ccc(NC(=O)[C@H]2CCCN2)cc1 72547762 GCPVXUJVPXQWDG-CYBMUJFWSA-N 248.326 1.914 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1nnc2ccccn12 23244567 PVIHZSREFQLUNF-RKDXNWHRSA-N 230.271 1.002 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1cccc(F)c1 218545657 VKDAXLOTUGJBND-DCAQKATOSA-N 243.303 1.054 0 40 BDAB COc1ccc(OC)c(CN[C@H](C)C(=O)O)c1 35388570 XBNQSQIXTOYGKF-MRVPVSSYSA-N 239.271 1.267 0 40 BDAB C=Cc1cnc(N2CCN(C)CC2)c(C)c1 72222571 VXQBNEJUAAWJPS-UHFFFAOYSA-N 217.316 1.785 0 40 BDAB Cc1ccn2cc(C(=O)N3CCC3)nc2c1 32819071 HXHCHFITGYWENQ-UHFFFAOYSA-N 215.256 1.489 0 40 BDAB Cc1ncc(I)n1C 39311236 QCFMEKAGZPKEPG-UHFFFAOYSA-N 222.029 1.333 0 40 BDAB CC[C@H](C)NC(=O)C(=O)N[C@@H](C)c1ccccc1 38717526 GIOXRAYBQGSRRU-QWRGUYRKSA-N 248.326 1.779 0 40 BDAB c1cnc(N2CCOCC2)c([C@H]2CCCN2)c1 72216205 GHRDRJWPDHAYNE-GFCCVEGCSA-N 233.315 1.343 0 40 BDAB CC(=O)N(C[C@@H]1CCCCN1CCN)C(C)C 79416824 HOMPHCRCVGAXQC-ZDUSSCGKSA-N 241.379 1.057 0 40 BDAB c1cnc(N2CCC[C@@H]2c2cnccn2)nc1 72381823 LNZXMEMFBSGWBY-LLVKDONJSA-N 227.271 1.608 0 40 BDAB FC(F)(F)c1ccnc(NC2CCNCC2)n1 81586814 UFUYVHGORNYQPN-UHFFFAOYSA-N 246.236 1.659 0 40 BDAB CN(C)C(=O)c1cccc(Oc2cnccn2)c1 89312139 VHJGBYCMKMXBNS-UHFFFAOYSA-N 243.266 1.971 0 40 BDAB O=C(O)c1cc(O)nn1Cc1ccccc1 82286600 LSOJBHRWZFBDOR-UHFFFAOYSA-N 218.212 1.335 0 40 BDAB Cc1cc(Br)cn2nc(N)nc12 82729112 LNNGCKFXDDKXGJ-UHFFFAOYSA-N 227.065 1.382 0 40 BDAB COC(=O)[C@H]1NCCc2cc(Cl)ccc21 238347045 MKUMDTLGGMYWOY-JTQLQIEISA-N 225.675 1.700 0 40 BDAB O=C1C[C@H](c2nc(-c3cccc(F)c3)no2)CN1 96530775 UYIMMUNNPADAPL-QMMMGPOBSA-N 247.229 1.479 0 40 BDAB CN1CCC2(CC1)NC(=O)C[C@@H]2c1ccccc1 96261180 PPAFTCIZBGQJOF-CYBMUJFWSA-N 244.338 1.755 0 40 BDAB CN(C)C(=O)OCCn1cc(Cl)cn1 97098662 TXZWDWWVIBOEIQ-UHFFFAOYSA-N 217.656 1.235 0 40 BDAB CCc1nc(C(=O)N2CC[C@@]3(CCOC3)C2)c[nH]1 98019142 AHLFBKVFMWDQMM-CYBMUJFWSA-N 249.314 1.225 0 40 BDAB Cc1cnc(NC(=O)N[C@@H]2CC[C@@H](F)C2)o1 336269586 QVCMJHPTBMTGIO-HTQZYQBOSA-N 227.239 1.995 0 40 BDAB Cc1ccc(C(=O)N[C@@](C)(C(N)=O)C(C)C)nc1 98175398 PUBGBEXJGHWVEL-CYBMUJFWSA-N 249.314 1.020 0 40 BDAB CCOC(=O)C1=C(OCC)N[C@H](C)CC1 242648606 RDMOIVIUJBOUNH-MRVPVSSYSA-N 213.277 1.570 0 40 BDAB O=C1CCc2cc(N3CCNCC3)ccc21 64033701 CSIVWAUHEBOYDH-UHFFFAOYSA-N 216.284 1.225 0 40 BDAB in-vitro COCCN1CC[C@@H](c2nc(C)c[nH]2)C1 257310119 UDTKXOPPLHVMDV-SNVBAGLBSA-N 209.293 1.154 0 40 BDAB CC(C)n1nnnc1-c1ncccc1O 685937939 CFMLTHCFFOYDOB-UHFFFAOYSA-N 205.221 1.022 0 40 BDAB O=C(O)/C=C\C(=O)Nc1ccc2[nH]ncc2c1 33301728 KJYKRLGZRDUUHW-ARJAWSKDSA-N 231.211 1.142 0 40 BDAB Cc1cc(NC(=O)N[C@H](C)Cn2ccnc2)no1 47028548 YRHPUQPEAOZTQI-MRVPVSSYSA-N 249.274 1.390 0 40 BDAB OC[C@H]1CCCN1c1ncnc2ccc(F)cc12 76062854 CVHUEGNZLYTGIG-SNVBAGLBSA-N 247.273 1.730 0 40 BDAB COc1cccc(C[C@H](C(=O)O)N2CCCC2)c1 41303038 RWXSHBVQHNOIKK-CYBMUJFWSA-N 249.310 1.787 0 40 BDAB O=C(c1ccoc1)N1CCCC[C@@H]1c1nc[nH]n1 95456590 QOKWIPQORQAKEH-SNVBAGLBSA-N 246.270 1.765 0 40 BDAB COc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1 487988 XDLFRPOPSPCCBJ-GORDUTHDSA-N 246.218 1.899 0 40 BDAB biogenic CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](N)CC[C@H]2C1 306507043 WRHLTYNIHTVONH-GARJFASQSA-N 240.347 1.981 0 40 BDAB Cn1cnc2nc(Br)ccc21 146729553 KNOHQTXZRDQTIN-UHFFFAOYSA-N 212.050 1.731 0 40 BDAB CC(C)Cn1c(O)nnc1[C@H]1CCCO1 585651697 RRNLJUOLYYEWRX-MRVPVSSYSA-N 211.265 1.491 0 40 BDAB CC(C)[C@H]1NC(=O)N[C@@H](CC(=O)O)C1(C)C 5847033 ZBAUWHVYDITMCK-IONNQARKSA-N 228.292 1.193 0 40 BDAB C/C(=C\C(=O)NCc1ccc(F)cc1)C(=O)O 13997778 QBUBUOOWUOUIGQ-SOFGYWHQSA-N 237.230 1.473 0 40 BDAB CCCn1cc(CNCc2cnn(C)c2C)cn1 156593077 HCBNTXPQORMMHS-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB C[C@H]1CN([C@H](C(N)=O)c2ccccc2)C[C@@H](C)O1 24032277 DVXKHGUBWPDDAM-LOWVWBTDSA-N 248.326 1.322 0 40 BDAB C[C@@](N)(C(=O)O)c1c(F)cccc1F 19480683 PJHJCEQNMFZRDL-VIFPVBQESA-N 201.172 1.223 0 40 BDAB biogenic CN1CC[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]21 1543907886 INYLQORCPNNGLJ-SCZZXKLOSA-N 244.285 1.194 0 40 BDAB CC(C)(C)[C@@H]1COC(c2ncccn2)=N1 1911936394 BJVQEWQRCMCVLE-QMMMGPOBSA-N 205.261 1.668 0 40 BDAB c1ccc(N2CCC(NC3CC3)CC2)nc1 37183750 IBQGXZRLSMZRPW-UHFFFAOYSA-N 217.316 1.802 0 40 BDAB Cc1c(C(=O)NCCc2cccs2)cnn1C 40025488 NPZSLERUHXWWSB-UHFFFAOYSA-N 249.339 1.763 0 40 BDAB COc1ccc(C)cc1-n1cnc(C(=O)O)c1 50225899 XLNHRXYLROTQBE-UHFFFAOYSA-N 232.239 1.888 0 40 BDAB in-vitro CCO[C@H](C)C(=O)NCc1cccs1 40523348 BYNOSMAERAFOAM-MRVPVSSYSA-N 213.302 1.789 0 40 BDAB CCc1ccccc1NC(=O)N1CCNC(=O)C1 40526471 VCHXRQHKKUUJHV-UHFFFAOYSA-N 247.298 1.213 0 40 BDAB CN(CC(=O)O)Cc1cccc(Cl)c1 32012864 RHAYBFIPXOYCFN-UHFFFAOYSA-N 213.664 1.856 0 40 BDAB NC(=O)c1nc(-c2cccc(F)c2F)oc1N 20607731 CCYUHPUFYVQKAR-UHFFFAOYSA-N 239.181 1.301 0 40 BDAB Nc1cccc(C(=O)Nc2nccs2)c1 260952 UERJLRHNZVBNAN-UHFFFAOYSA-N 219.269 1.978 0 40 BDAB CC(C)OC(=O)[C@H]1[C@H](C)C[C@]2(C)C[C@H]1C(=O)O2 526176 ATRYNTYJVRXRKI-ORXSELOVSA-N 240.299 1.916 0 40 BDAB biogenic CCNc1ncnc2c1cnn2[C@H]1CCCO1 1681840 HWUQZPKRYYDUIA-SECBINFHSA-N 233.275 1.567 0 40 BDAB O=C1OCC[C@]12CCN(Cc1ccccc1)C2 4203333 QPZOFKOCEPRLRF-AWEZNQCLSA-N 231.295 1.826 0 40 BDAB CC(=O)Nc1nc(-c2ccccc2)no1 8570175 XJMVAZCLZMGZFK-UHFFFAOYSA-N 203.201 1.695 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)NC(C)(C)C1=O 62152112 RFVANDZJOBPDSN-UHFFFAOYSA-N 228.248 1.252 0 40 BDAB in-vitro Cc1cccc(OC[C@@H](O)CNC(C)C)c1 2033145 NXQMNKUGGYNLBY-LBPRGKRZSA-N 223.316 1.733 0 40 BDAB in-man CC[C@H](CO)NCc1ccc(C(=O)O)cc1 10474393 BLEFIMUERLIVRN-LLVKDONJSA-N 223.272 1.245 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1cccc(C)c1 11410325 OPICOTXUFFKGPO-JTQLQIEISA-N 234.299 1.249 0 40 BDAB CCCn1c(O)nnc1SC[C@@H]1CCCO1 11597802 OVIYPQCSEGCUEE-QMMMGPOBSA-N 243.332 1.665 0 40 BDAB COC(=O)CCN(Cc1ccco1)C1CC1 45915136 VGUYUYNGKGNJPV-UHFFFAOYSA-N 223.272 1.807 0 40 BDAB CCC(=O)Nc1ccc(C(=O)OC)cc1 4696270 WICAJVVCHDFSIW-UHFFFAOYSA-N 207.229 1.822 0 40 BDAB CN1CCN(c2ncnc3ccsc23)CC1 24717050 UFWRIHSVBLJCSP-UHFFFAOYSA-N 234.328 1.443 0 40 BDAB CC1=C2CC[C@]2(C)[C@@]23OC[C@@](C)(C=C2C1=O)[C@@H]3O 15166544 CKIYXOQTOZHRAN-LJISPDSOSA-N 246.306 1.762 0 40 BDAB CC(=O)NCCC(=O)Nc1cc(C)ccc1C 9483545 RPZUSHNFPWDJCT-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CC(C)(C)OC(=O)NCC1(O)CCC1 96483461 YTMULNDZZRJNQY-UHFFFAOYSA-N 201.266 1.426 0 40 BDAB COc1ccccc1-n1c(N)cc(=O)[nH]c1=S 18217764 CCYIETUVTRBBDU-UHFFFAOYSA-N 249.295 1.486 0 40 BDAB O=C1CC(=O)N(c2ccc(F)cc2)C(S)=N1 9007998 CWHDCBZMFZYXLC-UHFFFAOYSA-N 238.243 1.375 0 40 BDAB C1CSCCN(C[C@H]2CCOC2)C1 95441989 UDTFZUZGUULJBW-SNVBAGLBSA-N 201.335 1.462 0 40 BDAB C[C@H]1CN(C(=O)[C@@H]2CSCN2)c2ccccc21 74911673 CYVKKGRDFBPJNM-ONGXEEELSA-N 248.351 1.799 0 40 BDAB CCN(CC)C(=O)Cc1ccc2c(c1)OCO2 74960236 NKQSNWNPJVIETA-UHFFFAOYSA-N 235.283 1.826 0 40 BDAB O=C(Cc1ccco1)OCC[C@@H]1CCCO1 89794508 XMBDGDUDAWJNTF-JTQLQIEISA-N 224.256 1.934 0 40 BDAB Nc1ncnc2c1C(=O)C[C@@H](c1cccs1)C2 408712698 JJNLEHZSIMKICX-ZETCQYMHSA-N 245.307 2.033 0 40 BDAB COc1cc(OC)cc(OC2CCNCC2)c1 20399693 JEWCKDQOTCOSOH-UHFFFAOYSA-N 237.299 1.835 0 40 BDAB c1ccc2nc(O[C@@H]3CCNC3)cnc2c1 35090179 KCNRIVPBPIRPBV-SECBINFHSA-N 215.256 1.371 0 40 BDAB COC(=O)c1ncn(-c2ccc(Cl)cc2)n1 68675302 RNUZXNJICZHTNP-UHFFFAOYSA-N 237.646 1.707 0 40 BDAB OC[C@H](c1ccc(Cl)cc1)N1CCOCC1 70453293 JGRAHRFHVDGEMJ-GFCCVEGCSA-N 241.718 1.706 0 40 BDAB CCN1CCN(c2cc(C)c([C@H](C)N)cn2)CC1 72223634 CBXRLLYUAAFEFE-LBPRGKRZSA-N 248.374 1.552 0 40 BDAB CN[C@@](C)(C(=O)O)c1cccc(Cl)c1 37180657 WEBWLKAATRRUIW-SNVBAGLBSA-N 213.664 1.859 0 40 BDAB CSc1ccc(CNC(=O)[C@H](C)N)cc1 79420528 ULODPBZTSGXBKN-QMMMGPOBSA-N 224.329 1.372 0 40 BDAB Cc1ccc(C[C@@H](N)C(=O)O)cc1C(F)(F)F 38529706 GRXCAPPJSLZHME-SECBINFHSA-N 247.216 1.968 0 40 BDAB CN[C@H](C(=O)O)c1c(C)cc(C)cc1C 37180919 SIRVMODYRYTBLS-NSHDSACASA-N 207.273 1.957 0 40 BDAB biogenic Cc1ccc(Cn2ccc(CO)n2)cc1 217690562 IGQXQZFYRYJQDM-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB Cc1cc(NC(=O)CN(C)C)c(C)c(C)c1O 188884365 ZCBYRQAXBBHIJN-UHFFFAOYSA-N 236.315 1.818 0 40 BDAB COC(=O)[C@@H]1C[C@H](N)c2cc(F)ccc2O1 40546780 GKJNKHRZXFQWAP-WPRPVWTQSA-N 225.219 1.150 0 40 BDAB CC(C)n1ncc(Br)c1N 43666274 WOXQLCGBFGKCQR-UHFFFAOYSA-N 204.071 1.809 0 40 BDAB CSC[C@](C)(O)CNC(=O)CC(C)(C)C 75157210 IPAIFUCWHCNHNG-LLVKDONJSA-N 233.377 1.653 0 40 BDAB CC[C@H]1CCCCN1c1nc(N)nc(Cl)n1 42783609 LKFUJFDFDFLJIJ-ZETCQYMHSA-N 241.726 1.876 0 40 BDAB NS(=O)(=O)c1cccc2ccsc12 88039151 HWGOKABOZAENQT-UHFFFAOYSA-N 213.283 1.549 0 40 BDAB Cc1ccc2oc(=O)c(C(N)=O)cc2c1 226035932 UNEKKBRLMZKROK-UHFFFAOYSA-N 203.197 1.200 0 40 BDAB Nc1nc(C(F)(F)F)n(-c2ccccc2)n1 96509521 PKFNVUBPUROJSW-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB O=c1cc(Cl)c(Br)c[nH]1 96134599 YSKYRSRSSSJBIQ-UHFFFAOYSA-N 208.442 1.791 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](N)c1cccc(F)c1 96524838 YVPJRVCTYOFYEN-LDYMZIIASA-N 245.319 1.649 0 40 BDAB NC(=O)C(=S)Nc1ccccc1Cl 98175471 SYHFWWOWCYCNLC-UHFFFAOYSA-N 214.677 1.565 0 40 BDAB COc1ccnc(F)c1Br 95917852 IUQDKFOVYIWFEL-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](N)c1cccc(F)c1 96524837 YVPJRVCTYOFYEN-GZMMTYOYSA-N 245.319 1.649 0 40 BDAB CC(C)(C)OC(=O)CN1C[C@@H](O)C(C)(C)C1 387759163 CPPOGBWMVVVHDN-SECBINFHSA-N 229.320 1.031 0 40 BDAB CN1CCC[C@@H](c2nccnc2-c2ncc[nH]2)C1 257262438 LLKJTBYRDXWJDG-SNVBAGLBSA-N 243.314 1.676 0 40 BDAB Cn1ccc(CNc2ccn(C(F)F)n2)n1 256054835 XZUFTCZRSNRGHL-UHFFFAOYSA-N 227.218 1.624 0 40 BDAB Cc1ccc2c(c1)NC[C@H](CC[C@@H](N)C(=O)O)C2 256053537 RVIKUJXOZFLGIB-ZYHUDNBSSA-N 248.326 1.771 0 40 BDAB O=C1C[C@@H](CN2CCc3sccc3C2)CN1 390828487 RIFMJBWSEAYJFO-SECBINFHSA-N 236.340 1.242 0 40 BDAB CN(c1ncc(Cl)cn1)[C@H]1CC[C@@H]1O 585298375 URWAKZGBCZPJPN-YUMQZZPRSA-N 213.668 1.090 0 40 BDAB C[Si]1(C)CCC[C@](N)(C(=O)O)CC1 584905825 HDCACKYJFJPSOL-SECBINFHSA-N 201.342 1.661 0 40 BDAB C[C@@H]1CC[C@H](N)CN1Cc1ccccc1 68593137 JKSBJAIJUUQUJS-YPMHNXCESA-N 204.317 1.998 0 40 BDAB in-vitro CN1CC[C@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1 953028981 HLWCYSDJNMWINP-MNOVXSKESA-N 240.347 1.948 0 40 BDAB Cc1cccc([C@H](C(=O)O)N2CCNCC2)c1 37963442 ISEGSJJRMOQSAF-GFCCVEGCSA-N 234.299 1.026 0 40 BDAB in-vitro CCOC(=O)[C@H](O)c1ccc(F)c(F)c1 50682564 AGBLMWRLLTXJSX-SECBINFHSA-N 216.183 1.561 0 40 BDAB in-vitro CCOC(=O)[C@H](O)c1ccccc1Cl 38218796 RSTUSWAHELSQMB-SECBINFHSA-N 214.648 1.937 0 40 BDAB in-vitro Cc1cscc1C(=O)N[C@@](C)(CO)C1CC1 95443418 BQSHRVJVFOEELZ-LBPRGKRZSA-N 239.340 1.947 0 40 BDAB CCN1CCC(CCN[C@@H](C)COC)CC1 95968587 PNAPWKSLQHAHMN-LBPRGKRZSA-N 228.380 1.733 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2C[C@H](C(=O)O)C[C@H]21 606303215 OPLQHJAJJQKFSK-FOVOQCRYSA-N 241.287 1.620 0 40 BDAB O=C(C1CC1)N1CC[C@@H](Oc2ccncc2)C1 121058944 GVONVXZBMCHAGG-GFCCVEGCSA-N 232.283 1.471 0 40 BDAB CCCCCC[S@@](=O)CCC(=O)O 5712126 IQWJFSQUADTZLL-ZDUSSCGKSA-N 206.307 1.790 0 40 BDAB CCCOCCCN1CCC(N)CC1 131014309 KYPWNAASHKAPJY-UHFFFAOYSA-N 200.326 1.226 0 40 BDAB C[C@H]1C(=O)Nc2nccc(Br)c21 575440966 AALSELQZJNRONP-SCSAIBSYSA-N 227.061 1.900 0 40 BDAB CC[C@H]1CCNC(c2ccccc2C(=O)O)=N1 26441787 XSXLNYCBZRPKEJ-VIFPVBQESA-N 232.283 1.903 0 40 BDAB O=C(O)CCCCCC[C@@H](O)CC(=O)O 12493608 OQYZCCKCJQWHIE-MRVPVSSYSA-N 218.249 1.247 0 40 BDAB endogenous,in-man Cc1cn[nH]c1[C@@H]1CCN(Cc2nc[nH]c2C)C1 205682401 BYDPZSNVOPKLAD-LLVKDONJSA-N 245.330 1.739 0 40 BDAB CCOC(=O)/C=C/SCCCC(=O)O 1623409 SFIHPVYPDBISGV-FNORWQNLSA-N 218.274 1.661 0 40 BDAB CC/C=C(/CC(=O)OCC)C(=O)OCC 1664379 WNUOYQORLGSZHD-CLFYSBASSA-N 214.261 1.839 0 40 BDAB C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1707369 XHXLXGWBZWBLPZ-GSQGTZRGSA-N 233.267 1.375 0 40 BDAB CCOC(=O)/C=C/S/C=C/C(=O)OCC 5592077 WXIVZEGISIHXKT-KQQUZDAGSA-N 230.285 1.873 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1ccccc1N 20155283 VZCHIMQMMANEDO-QMMMGPOBSA-N 228.317 1.346 0 40 BDAB CC(C)(C)n1[nH]cc2c(=O)nc(Cl)nc1-2 101732143 ILQWPVSWMBPMFI-UHFFFAOYSA-N 226.667 1.480 0 40 BDAB in-vitro NC(=O)CN1CCC[C@@H]1c1ccccc1 10310875 VDULILNKJGUCOM-LLVKDONJSA-N 204.273 1.309 0 40 BDAB COCCNC(=O)c1cc(F)cc(F)c1 12896071 AQEHNGOTDFERFA-UHFFFAOYSA-N 215.199 1.341 0 40 BDAB COC(=O)c1ccc(N2N=C(C)CC2=O)cc1 13943909 UNNUGDUHECAQEO-UHFFFAOYSA-N 232.239 1.586 0 40 BDAB CCCCNC(=O)N1C[C@H]2[C@H](O)CCC[C@H]2C1 96054567 SNCBWLIUUXWKKC-QJPTWQEYSA-N 240.347 1.589 0 40 BDAB O=C(Nc1nnc(-c2ccno2)o1)c1ccco1 12234416 MLJPRKCSBAQHDM-UHFFFAOYSA-N 246.182 1.570 0 40 BDAB COc1cc(/C=C\C(=O)O)ccc1OC(C)=O 8612640 IHKNVZISLLDMOR-XQRVVYSFSA-N 236.223 1.718 0 40 BDAB COCC(=O)N[C@H](C)c1ccc(OC)c(F)c1 40465502 XEUMAAKXZFRULC-MRVPVSSYSA-N 241.262 1.658 0 40 BDAB O=C(c1ccc2ncccc2c1)N1CCOCC1 171282 PAGJVESBFMSENG-UHFFFAOYSA-N 242.278 1.707 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCCOc1ccc(F)cc1 40504396 RMNWPTDKRCZSLK-BXKDBHETSA-N 237.274 1.977 0 40 BDAB O=C(NC1CCCCCC1)c1cnsn1 40554584 DLXDTIIIGBJYCD-UHFFFAOYSA-N 225.317 1.991 0 40 BDAB C[C@H]1COCCN1C(=O)NC1CCCCC1 40634118 YRFRBCMASOYMSJ-JTQLQIEISA-N 226.320 1.749 0 40 BDAB CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]21 32298377 MOTBPVCOQQBGNY-SWOGREBESA-N 205.257 1.251 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)c1cnccn1 418333 FBMILJJUJBMSLK-ZJUUUORDSA-N 219.288 1.785 0 40 BDAB COC(=O)c1ccc(Cn2nc(C)cc2C)o1 506407 HSHGIWUVGBURFR-UHFFFAOYSA-N 234.255 1.928 0 40 BDAB CC(=O)CSc1nnc(-c2ccncc2)n1C 808120 UQFOZXAHHVSURX-UHFFFAOYSA-N 248.311 1.558 0 40 BDAB CN(C)N1Cc2c([nH]c3ccccc23)C1=O 40669 YPPXQVHVMHHIRX-UHFFFAOYSA-N 215.256 1.600 0 40 BDAB CC(C)=CCCC1=CC[C@H]2C(=O)NNC(=O)[C@H]2C1 185871 XNYXRJPOWCVJST-NEPJUHHUSA-N 248.326 1.846 0 40 BDAB O=C(c1cc[n+]([O-])cc1)N1CCCCCC1 3175919 VIJLMQRKKKBYQE-UHFFFAOYSA-N 220.272 1.336 0 40 BDAB O=C1O[C@H](CO)CN1c1ccc(Cl)cc1 1420669 YHROXANOYKBTMD-VIFPVBQESA-N 227.647 1.658 0 40 BDAB O=C(O)[C@@H](CCc1ccccc1)N1CCOCC1 1744984 KALGYFCOYGLQTH-CYBMUJFWSA-N 249.310 1.405 0 40 BDAB Nc1nc(N)nc(-c2cccc3ccccc23)n1 2011204 DGSDSNFYFZZPLY-UHFFFAOYSA-N 237.266 1.856 0 40 BDAB Cn1ncc(Br)c1C(=O)NC1CC1 2767925 KSBCXJWQAFOPGC-UHFFFAOYSA-N 244.092 1.075 0 40 BDAB O=S(=O)(CCO)c1ccc(Cl)cc1 34140216 PERNWOCEJUZDKC-UHFFFAOYSA-N 220.677 1.106 0 40 BDAB in-vitro O=C(NCc1ccsc1)c1ccc(=O)[nH]c1 42937996 BMEAFMAFZVJCCX-UHFFFAOYSA-N 234.280 1.366 0 40 BDAB Cc1cccc(C(=O)N(C)Cc2cnn(C)c2)n1 24481392 MRIICGNARHMAJG-UHFFFAOYSA-N 244.298 1.396 0 40 BDAB CN(C)c1ncnc2c1ncn2[C@@H]1CCCCO1 4778021 VZGMVQPZSLXUDB-VIFPVBQESA-N 247.302 1.591 0 40 BDAB Cc1cc(COC(=O)C2=COCCC2)nc(C)n1 97111002 JMSVMVKTSKYWKV-UHFFFAOYSA-N 248.282 1.831 0 40 BDAB Cc1n[nH]c(C)c1CN1CCCSCC1 97113634 ZFVQXSHJGNXRGS-UHFFFAOYSA-N 225.361 1.965 0 40 BDAB Cc1cc(O)c(C(=O)c2cccs2)c(=O)o1 6404173 UTCFVRFYFPQHPT-UHFFFAOYSA-N 236.248 1.946 0 40 BDAB NC(=O)c1cncc(NCc2ccccc2)n1 72307747 CMEJLMURIJVOKA-UHFFFAOYSA-N 228.255 1.188 0 40 BDAB C[C@@H]1CCCCN1C(=O)C[C@@H]1CCCNC1 54290434 SBZHKAOVUMLDKW-NEPJUHHUSA-N 224.348 1.777 0 40 BDAB Cn1nc(N)c2c1NC(=O)C[C@@H]2c1cccs1 26422052 UHSIAJLUGHMBCZ-ZCFIWIBFSA-N 248.311 1.538 0 40 BDAB NCC(=O)NCc1ccc(Cl)c(Cl)c1 57521311 PFNMPJJPYGNLHJ-UHFFFAOYSA-N 233.098 1.568 0 40 BDAB CC(=O)NCCN(C)[C@@H](C)c1ccc(F)cc1 58203132 RPDOQDJYZDMFQF-JTQLQIEISA-N 238.306 1.955 0 40 BDAB CC[C@](C)(O)CNC(=O)NCc1ccccc1 58224226 UNQWZUHAZMFIGT-ZDUSSCGKSA-N 236.315 1.647 0 40 BDAB Cc1nc(C(=O)O)sc1Br 45672782 FDYSMLCWFZCULW-UHFFFAOYSA-N 222.063 1.912 0 40 BDAB in-vitro Nc1cc(Cl)ccc1C(=O)N1CCOCC1 20156153 SHMSWAVVSXAJTM-UHFFFAOYSA-N 240.690 1.395 0 40 BDAB COC(=O)[C@H]1CNC[C@H]1c1ccccc1 2546126 RHZYPIMJMZIAGF-QWRGUYRKSA-N 205.257 1.163 0 40 BDAB in-vitro CCN(CCO)c1ccc(C=O)c(C)c1 2583607 QXOVGKFQCQCWIK-UHFFFAOYSA-N 207.273 1.626 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1cccc(F)c1 48343753 CFWBYPAJWOPMPT-SSDOTTSWSA-N 217.265 1.436 0 40 BDAB Nc1ccc(C2=CSC3=NCCN23)cc1 11851241 URHXFMOERPVENY-UHFFFAOYSA-N 217.297 1.986 0 40 BDAB CN(C)C(=O)N1CCO[C@H](Cc2ccccc2)C1 62602180 XWMWTWMDAKDRIA-CYBMUJFWSA-N 248.326 1.612 0 40 BDAB CCOC(=O)[C@H]1CCN1Cc1ccccc1 62710199 MDWJXMWPDZPGEC-GFCCVEGCSA-N 219.284 1.824 0 40 BDAB CCCNC(=O)[C@H](C)Sc1nncs1 13010023 MHYJLIJDEYPUQA-LURJTMIESA-N 231.346 1.545 0 40 BDAB CCCN1CCN(CCCCCCN)CC1 20073767 IZDRHXHIFNCSOV-UHFFFAOYSA-N 227.396 1.533 0 40 BDAB O=C(O)[C@@H]1CSC(c2ccccc2)=N1 19735671 HOZQYTNELGLJMC-QMMMGPOBSA-N 207.254 1.633 0 40 BDAB in-vitro Cc1cc(NCc2cnn(C)c2)nn1C 20350899 JGFMXLWCQVEPMF-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCOC(=O)c1nc2cnc(Cl)nc2[nH]1 91691555 VHQSLOGSXNASGZ-UHFFFAOYSA-N 226.623 1.183 0 40 BDAB CC(C)N(Cc1cccnc1)S(C)(=O)=O 70263056 QWJXUCACXZVMGG-UHFFFAOYSA-N 228.317 1.252 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1coc2ccccc12 70392948 MMUVOJOSVHSZKS-SNVBAGLBSA-N 244.294 1.867 0 40 BDAB C[C@@H](O)[C@@H](C)Sc1nnc(N(C)C)s1 87140227 JONCKSXAMCNCDM-PHDIDXHHSA-N 233.362 1.466 0 40 BDAB CN(C)c1nc2ncnc(Cl)c2s1 70451484 AIKPGHHXUAQXPV-UHFFFAOYSA-N 214.681 1.806 0 40 BDAB CCC[C@@H](C(=O)N[C@@H]1CCOC1)C(C)C 95978271 WNGQOOBVCWGZKO-GHMZBOCLSA-N 213.321 1.964 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CC[C@@H](C(=O)O)C2)cn1 95961748 JZOICXDVPSBVFI-MWLCHTKSSA-N 248.282 1.373 0 40 BDAB Cc1cc(N)c(NS(C)(=O)=O)cc1C 20157616 KWAUVQUBOYJDEX-UHFFFAOYSA-N 214.290 1.257 0 40 BDAB COc1ccc2c(c1)[C@]1(CC2)COCCN1 306146028 ZSZUPKYTZLCNET-ZDUSSCGKSA-N 219.284 1.457 0 40 BDAB CCOC(=O)[C@@H]1C[C@H]2C[C@@H]([C@H]1N)C2(C)C 32099076 QSQQIOKAZCMRGD-JXUBOQSCSA-N 211.305 1.559 0 40 BDAB COCCn1c(N)nc2cc(OC)ccc21 125068048 HKYRKHQIHQGTGD-UHFFFAOYSA-N 221.260 1.274 0 40 BDAB CCC(=O)c1ccc(N2CCNCC2)nc1 72225504 NRUXKGBJMSWOCH-UHFFFAOYSA-N 219.288 1.084 0 40 BDAB CCOC(=O)CCOc1ccc(C=O)cc1 36671149 DFDRFDAOZKPWMI-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB CC(=O)NCCC(=O)N1C[C@@H](C)C[C@H](C)C1 33023842 INUWMVPXHCXUOD-UWVGGRQHSA-N 226.320 1.017 0 40 BDAB Cc1cc(Cl)c(S(=O)(=O)O)cc1N 34410384 JFKLFVCDERLWCU-UHFFFAOYSA-N 221.665 1.477 0 40 BDAB Cc1cc(N2CCN(C(C)C)CC2)ncc1CO 72223698 XPCGOICVBQILRN-UHFFFAOYSA-N 249.358 1.413 0 40 BDAB CCN1CC(=O)N(c2cc3n(n2)CCCC3)C1=O 329310397 PNGUZRZRDQIIEK-UHFFFAOYSA-N 248.286 1.008 0 40 BDAB CC[C@H](O)[C@H](C)[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)O1 229774580 FPFVHQZOSARFLC-SSRBZLIGSA-N 230.304 1.662 0 40 BDAB biogenic,in-vitro Cc1ccc(NC(=O)C2CCOCC2)cc1N 42768213 IIRISILXQHQJFW-UHFFFAOYSA-N 234.299 1.942 0 40 BDAB C[C@H]1CN(C(=O)CCc2cccnc2)C[C@@H](C)O1 48331998 UDWQGMNXZNVYDH-TXEJJXNPSA-N 248.326 1.650 0 40 BDAB CC[C@@]1(C)CN(C(=O)NCCSC)CCO1 195574690 FTWRIKQQRUAHOQ-NSHDSACASA-N 246.376 1.560 0 40 BDAB C[C@@H]1[C@@H](N)C(=O)N1c1cccc(Cl)c1 225776429 JJYBUGWEEYVSCD-HZGVNTEJSA-N 210.664 1.402 0 40 BDAB Cc1nn(C)c(C)c1C(=O)NCCC(C)C 41971393 RYAAEORLAGZAPI-UHFFFAOYSA-N 223.320 1.813 0 40 BDAB NC(=O)Cc1ccc(-n2cccc2)cc1 46308461 VHAODFHLTRFTFG-UHFFFAOYSA-N 200.241 1.505 0 40 BDAB Fc1cnc(NCC2(n3cccn3)CC2)nc1 1120965370 HWPLLHOQRKFJIC-UHFFFAOYSA-N 233.250 1.413 0 40 BDAB CCCS(=O)(=O)NC[C@]1(C)CCCC[C@H]1O 96451104 LEKWQYSTPSWUPF-MNOVXSKESA-N 249.376 1.257 0 40 BDAB CC(C)(C)c1cc(CN2CCCNCC2)n[nH]1 96523651 VVXFEIGLCWAQBQ-UHFFFAOYSA-N 236.363 1.503 0 40 BDAB C[C@@H]1C(=O)NCCCN1C(=O)OC(C)(C)C 149978072 FDPLTIXQKBILOA-MRVPVSSYSA-N 228.292 1.132 0 40 BDAB CCc1ncnc2c1CCN(C(=O)N(C)C)CC2 96058617 YKCNFJYKSAKWCS-UHFFFAOYSA-N 248.330 1.121 0 40 BDAB COc1ccc(C)nc1NC(=O)c1cc(C)on1 96445662 DJGFQBRWBMBQPL-UHFFFAOYSA-N 247.254 1.947 0 40 BDAB Cc1ocnc1C(=O)N1C[C@H](C)OCC1(C)C 91117650 XTXKKEBCHVFOET-QMMMGPOBSA-N 238.287 1.623 0 40 BDAB Cc1cccc(N2CCC[C@]3(CNCCO3)C2)c1 96226241 ZVEJKBLSHWSXCR-HNNXBMFYSA-N 246.354 1.954 0 40 BDAB O=C(NC1CC1)C1CCN(CC2CCC2)CC1 95404837 GFRDGNNXFGFKMA-UHFFFAOYSA-N 236.359 1.777 0 40 BDAB CO[C@H]1CSC2(C1)CN(Cc1ccoc1)C2 247828258 GKRXTOMODUSUSB-LLVKDONJSA-N 239.340 1.986 0 40 BDAB COC[C@@H]1CN(C[C@H]2C[C@H]3C=C[C@H]2C3)CCO1 245774775 SMFVSLYBRZXQQJ-FQUUOJAGSA-N 237.343 1.546 0 40 BDAB N=C(N)NCC1(N2CCCCC2)CCCCC1 69709787 FMXMXKOLBGVFPT-UHFFFAOYSA-N 238.379 1.658 0 40 BDAB O=C(O)[C@H](NCc1ccccc1)c1cccnc1 37952429 MMEJWQXNQYGPFT-CYBMUJFWSA-N 242.278 1.997 0 40 BDAB biogenic,in-vitro CS[C@H](CO)[C@H](C)NC(=O)C[C@H]1C=CCC1 95426681 LQXWNDPKPZYSKT-GARJFASQSA-N 243.372 1.571 0 40 BDAB COC(=O)c1c(Cl)cc(=O)n2c1CCC2 96511707 LEJNFDHANYGWLD-UHFFFAOYSA-N 227.647 1.235 0 40 BDAB NCc1ccsc1I 98095767 VEGOZTIAUOWSGD-UHFFFAOYSA-N 239.081 1.811 0 40 BDAB O=C([C@H]1CCCO1)N1Cc2cccnc2C1 552029931 PKTPQMWELZEVMF-LLVKDONJSA-N 218.256 1.103 0 40 BDAB Cc1ncnc(Nc2ccccc2C(N)=O)c1F 1888856861 NSMFTZDCXCMQNO-UHFFFAOYSA-N 246.245 1.767 0 40 BDAB CN1CCC(OC(=O)c2cccs2)CC1 5677778 VKCNIUQEUGECFL-UHFFFAOYSA-N 225.313 1.999 0 40 BDAB O=C(O)CCN1CCC[C@H]1c1ccco1 12398676 PCBRCXMSPJVZFM-VIFPVBQESA-N 209.245 1.891 0 40 BDAB CCCNC(=O)Cn1cc(C=O)c2ccccc21 13608925 CXIGVZIWPQOPFE-UHFFFAOYSA-N 244.294 1.980 0 40 BDAB ON(CCc1ccccn1)CCc1ccccn1 15884444 JZYZJNOXHWSDAH-UHFFFAOYSA-N 243.310 1.953 0 40 BDAB NNCc1c(C(=O)O)oc2ccccc12 19167071 VTLLITIIKSLTMO-UHFFFAOYSA-N 206.201 1.094 0 40 BDAB C[C@H](N)CN1CCN(Cc2ccccc2)CC1 19401759 HERRMNLUNPHMHU-ZDUSSCGKSA-N 233.359 1.151 0 40 BDAB O=C(C1CCC1)N1CCC[C@H]1Cn1cccn1 205697747 NFNABQVWAOBIEW-LBPRGKRZSA-N 233.315 1.674 0 40 BDAB CC1(c2ccn[nH]2)CCN(c2ncccn2)CC1 205704144 SLOIECFZJFCSIE-UHFFFAOYSA-N 243.314 1.758 0 40 BDAB CCN(CC)C(=O)N1C[C@H](C)O[C@H](C)C1 18037491 HZYUVHVFMAOIPM-AOOOYVTPSA-N 214.309 1.557 0 40 BDAB CCOC(=O)c1c(C)[nH]n(-c2ccccc2)c1=O 32234689 PFJJREYHEKKQLY-UHFFFAOYSA-N 246.266 1.651 0 40 BDAB C[C@@H](CC(=N)N)NC(=O)OC(C)(C)C 42463279 CBEIPUISXAHUIE-LURJTMIESA-N 201.270 1.226 0 40 BDAB in-vitro CCOc1cc(N2CC[C@@H](C)[C@H](O)C2)ncn1 128996350 JFNFXMREXXRLTK-NXEZZACHSA-N 237.303 1.082 0 40 BDAB Cc1ccc(C)c(OCC(=O)N2CCC2)c1 12914164 CFOATRVPWXSTKV-UHFFFAOYSA-N 219.284 1.915 0 40 BDAB Oc1nccc2c1CN(CC1(O)CCC1)CC2 408365442 QTVKMOMDCHRILD-UHFFFAOYSA-N 234.299 1.060 0 40 BDAB CCOc1ccc(N)cc1C(=O)NC1CC1 20155829 GQMKZLBOVURJQM-UHFFFAOYSA-N 220.272 1.560 0 40 BDAB Nc1ccc(-c2nnc3n2CCCC3)cc1 20368395 KCPFTLWQDHXIEE-UHFFFAOYSA-N 214.272 1.864 0 40 BDAB in-vitro COCC(=O)N(Cc1cccs1)C1CC1 40498671 QUJWQERNFUGKQX-UHFFFAOYSA-N 225.313 1.886 0 40 BDAB CCOC(=O)[C@@H]1CCCN(CC(C)C)C1 40477641 DCZSQGGYROATBT-LLVKDONJSA-N 213.321 1.918 0 40 BDAB O=C(c1csnn1)N1CCc2ccccc21 32915737 VZNXDQWKRQSUOG-UHFFFAOYSA-N 231.280 1.741 0 40 BDAB O=P(O)(O)c1ccc(C(F)(F)F)cc1 21986986 HJMPWNMEAAWAIW-UHFFFAOYSA-N 226.090 1.508 0 40 BDAB COc1ccc2c(c1OC)C(=O)N1CCCO[C@H]21 519837 YCWGSWVSXGIRLN-CYBMUJFWSA-N 249.266 1.579 0 40 BDAB biogenic C[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1 173452 SBPQYECHIFZOGU-UHFFFAOYSA-N 237.286 1.963 0 40 BDAB C[C@H]1CNC(=O)N(c2ccccc2)C1=O 54334964 NPTXYHWWYUXEMM-QMMMGPOBSA-N 204.229 1.379 0 40 BDAB in-vitro Cc1cccc(CN[C@H](C)CS(C)(=O)=O)c1 78640003 VDIXBFSNYDUZAV-LLVKDONJSA-N 241.356 1.518 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)Cc1cccs1 42534279 RVKRHICZPVFPSR-JTQLQIEISA-N 249.339 1.692 0 40 BDAB Cc1ccccc1C(=O)N(C)[C@@H]1CCN(C)C1=O 78840719 WHCQAYAERBKVCG-GFCCVEGCSA-N 246.310 1.298 0 40 BDAB COc1cccc(COC[C@H]2CCNC2)c1 42774001 RMDVNJMCCQKXDO-LBPRGKRZSA-N 221.300 1.821 0 40 BDAB CCn1cc(Nc2ccnc(C)n2)cn1 54935858 NQCPKBZNDKFKJR-UHFFFAOYSA-N 203.249 1.745 0 40 BDAB COc1cc2c(cc1CCN)O[C@H](C)C2 4426134 TWKGIXJQIPBPSA-MRVPVSSYSA-N 207.273 1.520 0 40 BDAB O=Cc1c(-n2ccnc2)nc2ccccn12 35433372 PSMHXKLEAGECNY-UHFFFAOYSA-N 212.212 1.333 0 40 BDAB Cc1ccc(-n2c(S)nc(C(N)=O)c2N)cc1 8783120 DMARRACBEMMDFQ-UHFFFAOYSA-N 248.311 1.151 0 40 BDAB Cc1cccc(-n2nnnc2C(C)(C)N(C)C)c1 35511687 IZCLBOQCFQQBIF-UHFFFAOYSA-N 245.330 1.767 0 40 BDAB O=c1c2c([nH]c3nc4ccccc4n13)CCC2 9059640 GYNDUJWZFAJEDI-UHFFFAOYSA-N 225.251 1.665 0 40 BDAB CC(C)Sc1nnc(-c2ccco2)n1N 10864562 GFRSZDCIJRSRIO-UHFFFAOYSA-N 224.289 1.752 0 40 BDAB CN1CCC(N[C@@H]2CCN3CCCC[C@H]23)CC1 36996499 KIFNVBDWODOUAK-ZIAGYGMSSA-N 237.391 1.297 0 40 BDAB NNc1nc(C(F)F)cc(C2CC2)n1 2554186 KAUDBIDUNQLYCR-UHFFFAOYSA-N 200.192 1.577 0 40 BDAB COc1cccc(C(=O)NCCCC(=O)O)c1 11891869 OSIFKIWUFFLRNS-UHFFFAOYSA-N 237.255 1.290 0 40 BDAB O=C(O)[C@@H]1CC(c2cccc(Cl)c2)=NO1 20594145 NECIVQBMACZWGR-VIFPVBQESA-N 225.631 1.918 0 40 BDAB COC(=O)c1cccc(NC2CCNCC2)c1 38040817 HBWLHCVQNMENEP-UHFFFAOYSA-N 234.299 1.637 0 40 BDAB COC(=O)C1=C[C@H]2C[C@@H]1[C@]13O[C@]21[C@H]1C=C[C@H]3C1 101050137 BZEWGLLZWGCJIE-MJRRTOHDSA-N 230.263 1.449 0 40 BDAB C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CCCO1 46858516 PEIFNWNJZFHQEA-NEPJUHHUSA-N 240.347 1.156 0 40 BDAB C[C@H]1CN(C[C@H]2COC(C)(C)O2)C[C@@H](C)O1 13400792 RVQLCYUNCUDMJE-AXFHLTTASA-N 229.320 1.247 0 40 BDAB Cc1nnc(Cn2nnnc2C2CCCC2)o1 95412952 CUZZKCIUZSSVDG-UHFFFAOYSA-N 234.263 1.070 0 40 BDAB Clc1cccc(CCNC2=NCCCN2)c1 65475337 XYQWXCISCRDNGT-UHFFFAOYSA-N 237.734 1.821 0 40 BDAB Nc1cc(Cl)c(S(N)(=O)=O)cc1Cl 117171031 LOUBHADNEPMWMA-UHFFFAOYSA-N 241.099 1.223 0 40 BDAB Cc1nc(C(=O)OCC(=O)NC(C)C)cs1 66959815 MGNKYLAANXDPPK-UHFFFAOYSA-N 242.300 1.133 0 40 BDAB C[C@@H]1CCC[C@H]1NC(=O)c1ccc2[nH]nnc2c1 84691766 SFBXJNAMANYWNR-PSASIEDQSA-N 244.298 1.876 0 40 BDAB Cc1c(C=O)cnn1CCC(F)(F)F 408715555 BRDWSKNXAVMQGO-UHFFFAOYSA-N 206.167 1.956 0 40 BDAB CN(C(=O)CSc1ncn[nH]1)c1ccccc1 7603775 FMRCZNKXURZEEI-UHFFFAOYSA-N 248.311 1.560 0 40 BDAB Cn1ccnc1Sc1cc(C(=N)N)ccn1 19848022 GZDOGIYQHOWPOY-UHFFFAOYSA-N 233.300 1.250 0 40 BDAB in-vitro C/C=C/C=C/C(=O)N1[C@@H](C)CN(C)C[C@H]1C 95440478 PECHLAUPQHIOCE-DPBXDAEXSA-N 222.332 1.670 0 40 BDAB CC(C)(C)NC(=O)CSc1cccc[n+]1[O-] 16926636 SJQOEBSQSZVWDW-UHFFFAOYSA-N 240.328 1.327 0 40 BDAB OC1CCC(NCc2cccnc2)CC1 19918551 YMPPARSZSBNUSL-UHFFFAOYSA-N 206.289 1.475 0 40 BDAB CCOc1ccc(Cl)c(C(=O)O)n1 19965715 GOTHCMYEHRDTBZ-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB in-vitro CN(CCN1CCOCC1)[C@@H]1C=CCCC1 71904893 VOHRUOHQSRRFLT-CYBMUJFWSA-N 224.348 1.359 0 40 BDAB CC[C@@H](C)Sc1nnnn1CCN(C)C 71915114 QITJAJHIXKICED-MRVPVSSYSA-N 229.353 1.125 0 40 BDAB Fc1ccc(Cl)cc1CNn1cnnc1 85347806 PZLNXFBKJRYDJY-UHFFFAOYSA-N 226.642 1.814 0 40 BDAB COc1ccnc(N(C[C@H]2CCOC2)C2CC2)n1 97145535 QTANULKYVOZFNF-SNVBAGLBSA-N 249.314 1.491 0 40 BDAB Cc1ccc(F)c(CN2CC[C@H](O)C2)c1 84933945 WEDPBVRSZJGXJV-NSHDSACASA-N 209.264 1.701 0 40 BDAB CCc1cnc([C@@H](C)NC(=O)NC)s1 89289632 COIOJELWXOGZQD-ZCFIWIBFSA-N 213.306 1.696 0 40 BDAB CC(C)COc1cncc(N[C@H](C)CO)n1 86186505 YQICLVACZOJCPS-SECBINFHSA-N 225.292 1.304 0 40 BDAB c1cncc(C[C@@H]2NCC[C@@H]2OCC2CC2)c1 306129605 IHZKHBGGGAABCJ-KBPBESRZSA-N 232.327 1.781 0 40 BDAB CCNc1ncc(CNCc2ccco2)cn1 62717555 DTXCOGWDGNZZML-UHFFFAOYSA-N 232.287 1.791 0 40 BDAB Cc1ccc(S(=O)(=O)Cn2cncn2)cc1 36294376 GWDRJTORNKZFHO-UHFFFAOYSA-N 237.284 1.018 0 40 BDAB O=C1CC[C@]2(c3ccc(F)cc3)NCCCCN12 35572417 VQQQFIOKECOMGG-AWEZNQCLSA-N 248.301 1.984 0 40 BDAB Cn1cc(CC(=O)O)c2ccc(F)cc21 71491788 LYBRHMOXPSVEOT-UHFFFAOYSA-N 207.204 1.945 0 40 BDAB O=C(O)c1ccc2[nH]cc(C(=O)O)c2c1 75605394 SRIRAOYPLOAVAG-UHFFFAOYSA-N 205.169 1.564 0 40 BDAB CNCCN1CCO[C@@H](c2ccccc2)C1 72220376 XDEIKBZVVFWWRM-CYBMUJFWSA-N 220.316 1.279 0 40 BDAB CC1(C)[C@@H](N2CCCCC2)CS1(=O)=O 31717072 GYEGSHCPDNPGLU-VIFPVBQESA-N 217.334 1.048 0 40 BDAB COC(=O)c1cccc(CN2CCNC[C@H]2C)c1 39952488 VZTRZUHQVWHAKU-LLVKDONJSA-N 248.326 1.267 0 40 BDAB CCC(=O)N([C@@H](C)CC)[C@@H]1CCS(=O)(=O)C1 217353614 PYPJXFGFZSQIJH-VHSXEESVSA-N 247.360 1.211 0 40 BDAB O=C([C@@H]1CCCO1)N1CCC(c2ccn[nH]2)CC1 72344676 CKROJSDZUJVPKH-LBPRGKRZSA-N 249.314 1.295 0 40 BDAB Cc1ccc(OCC(=O)O[C@@H]2CCOC2)cc1 78612270 PJZCUSGCMWPHOM-GFCCVEGCSA-N 236.267 1.706 0 40 BDAB CCN(CCN)[C@H]1CCCC[C@@H]1N(C)C 79406244 ZYHPYFWBANWSIC-RYUDHWBXSA-N 213.369 1.140 0 40 BDAB CCn1c(C=O)ccc1Cn1ccnc1 78404625 VHYWNCKRLUXUGY-UHFFFAOYSA-N 203.245 1.565 0 40 BDAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCO2)C1 36418851 RQJBEMUSHWFMQC-OUAUKWLOSA-N 211.305 1.670 0 40 BDAB O=C(CC[C@@H]1CCCNC1)N1CCCC1 36757285 AAJATTGJAMLLDW-NSHDSACASA-N 210.321 1.389 0 40 BDAB CN1CCC(c2cncc(Cl)n2)CC1 72343826 DMMWHPPOUCZNAE-UHFFFAOYSA-N 211.696 1.939 0 40 BDAB C[C@H](N)c1ccc(I)nc1 72225934 WIMAFHBZABIJEA-YFKPBYRVSA-N 248.067 1.706 0 40 BDAB COc1ccccc1NC(=O)CN1CCCC1=O 48375511 UOFUTSFBKZMXAG-UHFFFAOYSA-N 248.282 1.256 0 40 BDAB CC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1 40089038 MGTPZEGFFWIFPK-CQSZACIVSA-N 232.327 1.787 0 40 BDAB CCOC(=O)c1nc(Cl)c2cc[nH]c2n1 40448913 GCOHXMYOLTXTMF-UHFFFAOYSA-N 225.635 1.788 0 40 BDAB C[C@@H](CO)CS[C@H]1C[C@H](C)OC1=O 80614430 DQIWBTCXKTXIFD-FXQIFTODSA-N 204.291 1.052 0 40 BDAB c1cnc(-c2noc([C@H]3CCCO3)n2)cn1 84508882 OKQSJRBZSKHGIR-MRVPVSSYSA-N 218.216 1.378 0 40 BDAB Cc1ccccc1-c1n[nH]c([C@@H](C)N)n1 82510268 CMANGHUIHQDMLT-MRVPVSSYSA-N 202.261 1.800 0 40 BDAB SC1=NNC(c2ccccc2Cl)=NN1 49474197 GJBFDLHLTZDEDY-UHFFFAOYSA-N 226.692 1.395 0 40 BDAB COc1ccc([C@H]2C[C@@H](O)CCN2)cc1OC 41278407 VDHXXHSCTRTPAC-WDEREUQCSA-N 237.299 1.489 0 40 BDAB CCOC(=O)c1ccc(NC2CC2)nn1 224680946 PMBORVOYDGATNC-UHFFFAOYSA-N 207.233 1.228 0 40 BDAB CN1CCC(C(=O)c2cccc(N)n2)CC1 91302251 YLTJVIIEHKBRPA-UHFFFAOYSA-N 219.288 1.188 0 40 BDAB CC[C@@H](C)[C@@H]1NC(=O)N(CC(C)C)C1=O 98063870 VAEXRDCKBGYSJT-BDAKNGLRSA-N 212.293 1.609 0 40 BDAB COc1ccc(NCc2nc([C@H](C)N)n[nH]2)cc1 95534650 OAUBLJIYEDLJST-QMMMGPOBSA-N 247.302 1.445 0 40 BDAB c1cncc(O[C@H]2CO[C@@]3(CCCNC3)C2)c1 96223632 INGOMGUGJWGNDW-OLZOCXBDSA-N 234.299 1.372 0 40 BDAB COc1cc(N2CC[C@H]3C[C@@H](C)O[C@@H]3C2)ncn1 96046234 XOFFPGJKXCMZJJ-OUAUKWLOSA-N 249.314 1.489 0 40 BDAB COc1c(CNCC(=O)O)ccc(C)c1C 95094890 XQHYNPGFSLHRAS-UHFFFAOYSA-N 223.272 1.486 0 40 BDAB CCC/C=C/C=C/C1C[C@H](O)C(O)[C@@H](O)C1 253409070 ZKLGONMUSTXSKO-VCELFTLOSA-N 226.316 1.392 0 40 BDAB biogenic,in-vitro CNC(=O)CSCCO[C@@H]1CCCCO1 252498016 QTWSGEKOPWGUDO-SNVBAGLBSA-N 233.333 1.009 0 40 BDAB CC(C)(C)OC(=O)N1CC2CC(N)(C2)C1 259589147 XXBLRKGUIMTALW-UHFFFAOYSA-N 212.293 1.345 0 40 BDAB O=C(Nc1nccs1)[C@@H]1CCc2[nH]ncc2C1 270162160 UNBGNQLLZCQSML-SSDOTTSWSA-N 248.311 1.610 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)C1(C(=O)O)CCCC1 95944450 PPXSQFOCYWBRDP-MRVPVSSYSA-N 243.303 1.300 0 40 BDAB Cn1ccnc1-c1nccnc1C[C@H]1CCNC1 585178895 HLZKMUAPZWHUAR-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB CNC(=O)c1csc(Br)c1 32779901 PODJNSZMZSXMOL-UHFFFAOYSA-N 220.091 1.870 0 40 BDAB CN1C(=O)C[C@H](N)[C@H]1c1ccc(F)cc1 62208823 DIXXWMKRKCSIPO-GXSJLCMTSA-N 208.236 1.056 0 40 BDAB in-vitro CC(=O)N1CCC(c2nccs2)CC1 40623299 WDMIPYKLEDIAGL-UHFFFAOYSA-N 210.302 1.869 0 40 BDAB CCC[C@@H](C)C(=O)NCCNC(=O)OCC 84740093 NOVIFRYHKIZKAS-SECBINFHSA-N 230.308 1.285 0 40 BDAB CC(C)[C@@H](C)NC(=O)N[C@@H](C)c1nncn1C 43066833 GNCLYNVMCQQPRY-BDAKNGLRSA-N 239.323 1.220 0 40 BDAB CCC[C@H](CCO)CNC1CSC1 308364321 NLFMFXFESPBYAU-SECBINFHSA-N 203.351 1.490 0 40 BDAB C[C@@H](CC(=N)O)N[C@@H]1CSC1(C)C 331989532 AHNQQJKOSQMWJC-NKWVEPMBSA-N 202.323 1.784 0 40 BDAB CC(C)[C@H](N)C(=O)NCc1ccccc1F 11958378 TXXGVPZMURJKPO-NSHDSACASA-N 224.279 1.425 0 40 BDAB C[C@@H](N)c1cccc(N2CCOCC2)c1 12357004 HUBJUNYFFJVKPC-SNVBAGLBSA-N 206.289 1.543 0 40 BDAB COc1ccc([C@@H]2CNC(=O)C2)cc1OC 13826484 JNRKFSJWVCILHE-VIFPVBQESA-N 221.256 1.307 0 40 BDAB NC(=O)c1cc(S)nc2ccccc12 14113231 OKQISXFAPCTLQX-UHFFFAOYSA-N 204.254 1.622 0 40 BDAB CCCCNC(=O)c1cnc(C)nc1C 19936901 VNNXYDIRUUVHLZ-UHFFFAOYSA-N 207.277 1.623 0 40 BDAB COc1ccccc1C[C@]1(O)CCNC[C@H]1C 169230619 SFBYPLXOKVUBEZ-BXUZGUMPSA-N 235.327 1.598 0 40 BDAB CC[C@H]1N[C@H]1CCOC(=O)c1ccccc1 169804302 XNQACXQKUXBMHZ-NEPJUHHUSA-N 219.284 1.984 0 40 BDAB CN1CCC[C@H](C(=O)Nc2cccnc2)C1 165495329 XULVRWQNLNNTTN-JTQLQIEISA-N 219.288 1.362 0 40 BDAB CC[C@H](NC[C@]1(C)CCCO1)C(=O)OC 168386221 RTDSCNPCRLHQEH-ONGXEEELSA-N 215.293 1.097 0 40 BDAB Cn1nccc1C(=O)NC1CCC(F)(F)CC1 334176170 COYFJOLNJYOBQE-UHFFFAOYSA-N 243.257 1.728 0 40 BDAB NCCc1cccc2c1OC(F)(F)O2 38221001 QXSGQNYEVCQACY-UHFFFAOYSA-N 201.172 1.509 0 40 BDAB in-vitro Cc1ccc(O[C@@H]2CCN(C(=O)C3CC3)C2)nc1 238819223 CFJFIOQVZYHQRC-GFCCVEGCSA-N 246.310 1.780 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)C3(F)CCC3)CC[C@@H]2O1 1565553065 IUQHWHJILOECNX-DCAQKATOSA-N 241.306 1.905 0 40 BDAB Cc1cc(OCC2CCNCC2)ccn1 229585028 HMBPBTOVTYFKAZ-UHFFFAOYSA-N 206.289 1.768 0 40 BDAB COC(=O)C(=O)c1ccc(F)cc1F 44200174 RWDDIFDGBNYGPM-UHFFFAOYSA-N 200.140 1.321 0 40 BDAB CCc1nnsc1C(=O)N[C@@H](C)CC 40464625 DJNQPIWDHFMVJK-LURJTMIESA-N 213.306 1.629 0 40 BDAB CON(C)C(=O)c1ccc(N(C)C)cc1 40460778 RZFYMUUKKNAXIH-UHFFFAOYSA-N 208.261 1.386 0 40 BDAB O=C(Cn1ccccc1=O)Nc1ccccc1F 32674679 DORAFWFRTSJYDC-UHFFFAOYSA-N 246.241 1.626 0 40 BDAB COc1cc(CN[C@@H]2C[C@@H]2C)cc2c1OCCO2 52274887 PSZOHWXEDDZGHC-GXSJLCMTSA-N 249.310 1.964 0 40 BDAB CCc1ccc(C(=O)NCCn2ccnc2)cc1 41904461 OZZDHISWYKMNPJ-UHFFFAOYSA-N 243.310 1.876 0 40 BDAB OC[C@H]1CCCN(Cc2ccc(O)cc2)C1 23114849 XJOLZGNBOXJMQY-LBPRGKRZSA-N 221.300 1.597 0 40 BDAB O=C(O)[C@H]1C[C@@H]1C(=O)N1CCOc2ccccc21 37517820 WFDDIKHXHKHXBX-IUCAKERBSA-N 247.250 1.133 0 40 BDAB O[C@]1(c2ccc(Br)cc2)CCNC1 33856543 ZOWUXJAQNHPMGX-SNVBAGLBSA-N 242.116 1.630 0 40 BDAB CC(C)c1ccc(CNn2nnnc2N)cc1 498819 OOQWTSWLCLGITD-UHFFFAOYSA-N 232.291 1.122 0 40 BDAB Cn1c(=O)c2c3c(sc2n2cnnc12)CCC3 496260 WFUVXLFBJDDAIK-UHFFFAOYSA-N 246.295 1.131 0 40 BDAB NC(=O)N1CC[C@H](Cc2ccc(F)cc2)C1 77538660 SZIRDOUJFKBZLN-SNVBAGLBSA-N 222.263 1.769 0 40 BDAB Cn1cc(C(=O)Nc2ccc(F)cc2)cn1 1000951 KBZZMBJGCWCNFC-UHFFFAOYSA-N 219.219 1.812 0 40 BDAB Nc1cccc(C[C@@H]2SC(=O)NC2=O)c1 1396290 WFKLCAMMJLTHON-QMMMGPOBSA-N 222.269 1.163 0 40 BDAB Cc1cccc([C@H](N)CS(C)(=O)=O)c1 52788787 SEJALHPNOYJDIS-SNVBAGLBSA-N 213.302 1.039 0 40 BDAB C[C@H]1CN[C@H](C)C[C@@]1(O)c1ccccc1 107993714 QBPQEQQKSQOQBI-LOWVWBTDSA-N 205.301 1.892 0 40 BDAB CCCN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 8848159 YIJWOUMQSFRAGC-CQSZACIVSA-N 244.294 1.790 0 40 BDAB CCCOc1nn(CCC)cc1C(=O)O 35587855 BTFWETPLDFOALH-UHFFFAOYSA-N 212.249 1.780 0 40 BDAB CN(Cc1cccnc1)C(=O)CC(F)(F)F 44600184 JOCMILAUJYPKPN-UHFFFAOYSA-N 232.205 1.992 0 40 BDAB COc1ccc([C@@H](O)[C@H](C)S(C)(=O)=O)cc1 54930697 OIXQHYPNQWRHLM-KWQFWETISA-N 244.312 1.162 0 40 BDAB CC(C)c1noc(CN2CCC(CO)CC2)n1 46090702 YTVPIHBJQHCQKY-UHFFFAOYSA-N 239.319 1.397 0 40 BDAB CCn1cc(CNCc2ccnn2CC)c(C)n1 20349906 LXZSGLWSHWYHGJ-UHFFFAOYSA-N 247.346 1.718 0 40 BDAB Cc1cc(Br)cc2nnc(N)nc12 51943276 RGCPQJWQLGCWGM-UHFFFAOYSA-N 239.076 1.678 0 40 BDAB CC[C@@H](C(=O)O)n1ccc(C(F)(F)F)n1 12357637 SXCCBRAAIUVZCQ-YFKPBYRVSA-N 222.166 1.938 0 40 BDAB Cc1cc(C)nc(NC(=O)Cc2cc(C)[nH]n2)c1 95431312 UQPURKTXEUMTMK-UHFFFAOYSA-N 244.298 1.911 0 40 BDAB CCc1ccccc1-n1cc[nH]c(=O)c1=O 10273277 HCHMDTQFBJKKIL-UHFFFAOYSA-N 216.240 1.088 0 40 BDAB O[C@@H](CNCC1CC1)COc1ccccc1 37873325 KXCFUPVYSVCNHB-LBPRGKRZSA-N 221.300 1.426 0 40 BDAB c1cnc(Sc2nnc3ccccn23)nc1 3341866 HDFALMZUYVKJOY-UHFFFAOYSA-N 229.268 1.671 0 40 BDAB Cc1ccc(C)c(NC(=O)CN2CCNCC2)c1 23291842 HOWWUKVDJJPWNM-UHFFFAOYSA-N 247.342 1.147 0 40 BDAB Nc1nncc(-c2cccc(Cl)c2)n1 4298964 QDDAICRDPHZNBB-UHFFFAOYSA-N 206.636 1.774 0 40 BDAB in-vitro CC(C)(C)c1nnc2sc(S)nn2c1=O 6459287 RDFQUMHGHVUYMV-UHFFFAOYSA-N 242.329 1.132 0 40 BDAB CC(C)[C@H](C)C(=O)NC1(C(=O)O)CCC1 88048676 LULVJWNQEIPTNB-QMMMGPOBSA-N 213.277 1.402 0 40 BDAB CN(Cc1ccco1)C(=O)Nc1nncs1 43137532 GULWTUJSWSBNII-UHFFFAOYSA-N 238.272 1.795 0 40 BDAB COCCCN1CCC[C@H]1c1cnn(C)c1 71797205 UBHSDSOFJBQALF-LBPRGKRZSA-N 223.320 1.594 0 40 BDAB Cc1ccc(-c2nc3ncnc(N)n3n2)cc1 20153931 XRRRJLFLCJVYDB-UHFFFAOYSA-N 226.243 1.077 0 40 BDAB CN1C[C@H]2CN(C(=O)Cc3ccccc3)C[C@H]2C1 63527582 ZHSCMOMDLZUXSV-OKILXGFUSA-N 244.338 1.249 0 40 BDAB CCc1csc(NC(=O)c2cn[nH]n2)n1 71856487 DFPQZTSFWDHZDU-UHFFFAOYSA-N 223.261 1.076 0 40 BDAB COc1cc(CCC(=O)NC2CC2)cc(OC)c1 7952930 YKDABHCFFQEHAL-UHFFFAOYSA-N 249.310 1.915 0 40 BDAB O=C(CSc1nnc2ccccn12)NC1CC1 8245016 XZKPJEUJUPKPNB-UHFFFAOYSA-N 248.311 1.100 0 40 BDAB CC[C@H](Oc1ccc(C)cc1)C(=O)NC 8480522 KVSZVBQHDYQCAD-NSHDSACASA-N 207.273 1.898 0 40 BDAB O=C(NC[C@H]1CCN(C2CC2)C1)c1ccncc1 69531619 ZUNOIAHSHRIFMG-LLVKDONJSA-N 245.326 1.296 0 40 BDAB CCOc1ccc(S(N)(=O)=O)c(C)c1 70233204 CUWBOCADULXRNW-UHFFFAOYSA-N 215.274 1.041 0 40 BDAB in-vitro O=C(c1cc[nH]c(=O)c1)N1CC[C@@H]2CCCC[C@H]21 98019356 VBHDDJKWHBFXLN-CMPLNLGQSA-N 246.310 1.780 0 40 BDAB Cc1ccc(NC(=O)CCN2CCOCC2)cc1 19204047 RDLBYXHLXFGFGU-UHFFFAOYSA-N 248.326 1.656 0 40 BDAB CN1CCN([C@@H]2OC(=O)c3ccccc32)CC1 19359516 UGMOURHXPFNHEE-GFCCVEGCSA-N 232.283 1.103 0 40 BDAB CNC[C@H]1CCN(C(=O)c2ccccc2OC)C1 71143964 IZXKEQNDNRFLEH-LLVKDONJSA-N 248.326 1.377 0 40 BDAB O=C(O)c1ccc(-n2nnc3cccnc32)cc1 21781844 HBWLQSXSXWGNEU-UHFFFAOYSA-N 240.222 1.514 0 40 BDAB Cc1cccc(C(=O)N2CCN[C@H](C)C2)c1 62608749 ROFFVQLXYMBJTD-LLVKDONJSA-N 218.300 1.429 0 40 BDAB CC(C)CC[C@@H](C)NC(=O)CCCNC(N)=O 32719999 KEJGOUQWHWSCOX-SNVBAGLBSA-N 243.351 1.376 0 40 BDAB CC(C)N(CN1C(=O)CSC1=O)C(C)C 408718310 RDVKCIMDLTYUCT-UHFFFAOYSA-N 230.333 1.758 0 40 BDAB CNC(=O)c1ccc(OC(C)C)c(N)c1 30769668 IBNIMGLZSFUBCQ-UHFFFAOYSA-N 208.261 1.416 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)CNC1CC1 37388775 ATXPKMUYJYYRAP-KOLCDFICSA-N 210.321 1.433 0 40 BDAB Cc1nc(N)sc1C(=O)c1ccncc1 68675327 UYBSRTSXEXPSKC-UHFFFAOYSA-N 219.269 1.660 0 40 BDAB CN(C)C(=O)c1ccc(N2CCCC2)c(N)c1 212266709 JILZBFCKTDFFED-UHFFFAOYSA-N 233.315 1.571 0 40 BDAB CN1CCC(C(=O)NCCc2ccccc2)CC1 74707345 NRMCMXSQLHAQPU-UHFFFAOYSA-N 246.354 1.687 0 40 BDAB CC(C)c1ccccc1O[C@@H]1COC[C@H]1O 687951449 ZTXYQIBXICVRLG-DGCLKSJQSA-N 222.284 1.949 0 40 BDAB N[C@H]1C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218005571 AHCXSLUQKZFUNX-DTWKUNHWSA-N 231.704 1.213 0 40 BDAB Cc1cnc(N2CCC[C@H](N)C2)nc1Cl 72203535 MRHSIYSLKQXNGO-QMMMGPOBSA-N 226.711 1.366 0 40 BDAB O=S1(=O)[C@H]2C=CC=C[C@@H]2[C@@H]2C=CC=C[C@H]21 36719762 MGTGABPCZWXAIV-IWDIQUIJSA-N 220.293 1.636 0 40 BDAB NNc1c(Cl)c(F)nc(F)c1Cl 33373274 QCTPYGDFBWPSQR-UHFFFAOYSA-N 214.002 1.952 0 40 BDAB c1cc([C@H]2CCCN2Cc2c[nH]cn2)[nH]n1 72388582 UATNQVSRHCBLDO-LLVKDONJSA-N 217.276 1.470 0 40 BDAB Cn1cc(NC(=O)[C@H]2CC=CCC2)cn1 40510931 XQNUNYQTUDHJGF-VIFPVBQESA-N 205.261 1.715 0 40 BDAB NNc1nc2ccc(SCCO)cc2s1 45946563 LGWWVSWIODQUTR-UHFFFAOYSA-N 241.341 1.666 0 40 BDAB CC[C@H](C)[C@H](NC(=O)NCC(C)C)C(=O)OC 85431146 KLPMXYNKWISGBG-UWVGGRQHSA-N 244.335 1.529 0 40 BDAB CCCNC(=O)Nc1ccc(N(C)C)nc1 48092387 OBJWTDVOWKOSQI-UHFFFAOYSA-N 222.292 1.679 0 40 BDAB NCC(=O)Cc1ccc(C(F)(F)F)cc1 83324616 HZMFHALWGXKOBL-UHFFFAOYSA-N 217.190 1.776 0 40 BDAB CS[C@H]1CCC[C@H]1NC(=O)NCC(C)(C)O 80489688 NIIXDLLTNULOGG-BDAKNGLRSA-N 246.376 1.341 0 40 BDAB C1CC[C@H]2NCCN(C[C@H]3CCCO3)[C@H]2C1 225711609 JXGJYHMXVRWTCW-UPJWGTAASA-N 224.348 1.382 0 40 BDAB C[C@@H](Cc1ccccc1)C(=O)N(C)CCC(=O)O 195542024 COASAOULBWCAMI-NSHDSACASA-N 249.310 1.798 0 40 BDAB Cc1ncc2c(c1-c1nnn[nH]1)CCCC2 95194091 NEBLNIYMLBQDPM-UHFFFAOYSA-N 215.260 1.449 0 40 BDAB O=S1(=O)NCCC[C@H]1c1ccccc1 91368532 SHQXWTHWFCXYLR-JTQLQIEISA-N 211.286 1.441 0 40 BDAB COC(=O)CCCC(=O)N1[C@@H](C)CC[C@@H]1C 97378125 WNYQHYHXNIEMSW-UWVGGRQHSA-N 227.304 1.729 0 40 BDAB CCS(=O)(=O)N1CC2(CCC2)[C@H]1C(C)C 336090917 JMKZEYHHZZSMMY-SNVBAGLBSA-N 231.361 1.847 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@H](F)C1 95616737 VAXFBQGBIHPZCF-HTQZYQBOSA-N 247.266 1.666 0 40 BDAB CCOc1ccc(NC(=O)C(F)(F)F)cn1 94865146 QHPPUSSDLZJUID-UHFFFAOYSA-N 234.177 1.981 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2C[C@H](N)C[C@H]21 299803760 BJDJRCBJBLTNTQ-FOVOQCRYSA-N 212.293 1.247 0 40 BDAB CN(C)c1cccc(C2CCN(CCO)CC2)n1 257293266 QOTXWJQKWNUSNI-UHFFFAOYSA-N 249.358 1.319 0 40 BDAB CC(C)[C@H](O)COc1ccccc1C=O 256054855 YBPJAEDNZZTCLH-LLVKDONJSA-N 208.257 1.895 0 40 BDAB CCOC(=O)c1cc(C(=O)O)nn1C(C)C 258197132 UXDUFIRKSSKHQG-UHFFFAOYSA-N 226.232 1.339 0 40 BDAB O=C1NCCC[C@H]1Oc1ccc2ccccc2n1 585651923 RJHVBVCBBMWVKP-GFCCVEGCSA-N 242.278 1.892 0 40 BDAB Cc1nn(C)c(C)c1[C@H](C)NC(=O)[C@H]1C[C@@H]1C 65516076 ITMMDPKXEHNFMY-LAEOZQHASA-N 235.331 1.870 0 40 BDAB CS(=O)(=O)N[C@H]1CCc2ccc(F)cc21 69738263 QMNXDCRIDPNPBA-JTQLQIEISA-N 229.276 1.362 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2[C@H](C(=O)O)[C@H]21 57218851 GUOCNDJUQRXVIX-CIUDSAMLSA-N 241.287 1.717 0 40 BDAB Cc1noc(C)c1C[C@@H](C)C(=O)N(C)C 96416882 NIHQHFJWDDQIMY-SSDOTTSWSA-N 210.277 1.558 0 40 BDAB CCOc1n[nH]c(Br)c1C(=O)O 208217253 QWCGXFLZXAGISV-UHFFFAOYSA-N 235.037 1.269 0 40 BDAB CSCC[C@H](O)CNC(=O)CC1CCCC1 1888843085 SHBICDXVYHVNKU-NSHDSACASA-N 245.388 1.797 0 40 BDAB COC(=O)C(=O)CC(=O)c1cc(C)ccc1C 101969924 YCBNULWIIRRQKK-UHFFFAOYSA-N 234.251 1.618 0 40 BDAB CC(=O)O/C=C1/CCN(c2ccccc2)C1=O 360674 ZJFYSMGQMUCXBA-LUAWRHEFSA-N 231.251 1.870 0 40 BDAB N[C@H](C(=O)O)C(F)(F)c1ccc(F)cc1 2386454 ZBGLUQRFWQXULM-SSDOTTSWSA-N 219.162 1.329 0 40 BDAB O=C(Cn1ccccc1=O)N1CCCCCC1 15480661 WLYZRKXOAALIJT-UHFFFAOYSA-N 234.299 1.251 0 40 BDAB Cc1csc(NC(=O)[C@H](N)C(C)C)n1 19436351 PNHHQOFRTZAMGX-SSDOTTSWSA-N 213.306 1.373 0 40 BDAB COC(=O)c1cccc(OCCCN(C)C)c1 12370623 WGAZXKVAWOAUOI-UHFFFAOYSA-N 237.299 1.804 0 40 BDAB CN(C)c1c(C(=O)O)cnc2ccccc12 32500192 VSXAVZMONUZAAO-UHFFFAOYSA-N 216.240 1.999 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)N2CCCC2)cc1N 11736801 NUYPGZOGVDEXPH-UHFFFAOYSA-N 240.328 1.362 0 40 BDAB Cc1ccn([C@H](C)[C@H]2CCCN2CC(=O)O)n1 12398666 HRUMMVJANJKEAO-GHMZBOCLSA-N 237.303 1.302 0 40 BDAB Cc1ccc(NC(=O)N(C)C[C@H](C)O)cc1 16293068 PDLRIESPXDCCRQ-JTQLQIEISA-N 222.288 1.840 0 40 BDAB CCC(C)(C)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 16971572 PSSYGTQQQRFZJS-VLEAKVRGSA-N 233.311 1.982 0 40 BDAB O=C(O)CCCN1C(=O)Cc2ccccc21 19402244 IKJFRYVLLASKPW-UHFFFAOYSA-N 219.240 1.441 0 40 BDAB Cc1ccc2c(c1)[C@H](O)[C@H]1CN(C)CC[C@]1(O)O2 1889077199 DSXRTJMFSZHNNW-XBFCOCLRSA-N 249.310 1.061 0 40 BDAB CCN(C1CCCCC1)S(=O)(=O)N(C)C 2743524 CYAJRYNLLPEBER-UHFFFAOYSA-N 234.365 1.447 0 40 BDAB C[C@H]1CCCCN1CC(=O)NCc1ccco1 14193867 IIPICKOAUKZIDI-NSHDSACASA-N 236.315 1.770 0 40 BDAB Cc1cccc(N2CCC[C@H]([C@H](C)O)C2)n1 253370786 WCSGBYJOVHXAQY-RYUDHWBXSA-N 220.316 1.987 0 40 BDAB COC(=O)C(C)(C)NC(=O)c1cccc(C)n1 31918712 MJULFNRFRRLJMD-UHFFFAOYSA-N 236.271 1.071 0 40 BDAB CCOc1cc(C(=O)O)cc(C(=O)O)c1 39099735 WQONHTZYNXJZIC-UHFFFAOYSA-N 210.185 1.482 0 40 BDAB O=C(NCCO)c1ccc(-c2ccncc2)cc1 2050025010 MZIBBKAUGATHIW-UHFFFAOYSA-N 242.278 1.471 0 40 BDAB COc1cc(C(=O)O)cc2nc(Cl)[nH]c12 238360449 PBYZRUBXNFXZLE-UHFFFAOYSA-N 226.619 1.923 0 40 BDAB C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1 12443634 GXZDYYGSZBGCKK-AEZGRPFRSA-N 244.294 1.047 0 40 BDAB O=C1NCCC[C@H]1Oc1ncc(Cl)cc1F 585651780 QCYVQBHNMMYAAI-MRVPVSSYSA-N 244.653 1.532 0 40 BDAB Cc1cnn(Cc2noc(-c3ccoc3)n2)c1 96428959 QAFWOJJKHVAPGV-UHFFFAOYSA-N 230.227 1.883 0 40 BDAB COCCSCC(=O)N1CCCC[C@@H]1C 40506147 OQXOVVCYGIIREG-JTQLQIEISA-N 231.361 1.767 0 40 BDAB Cc1ccoc1C(=O)NCCCn1cccn1 30168866 ULUGEXLTQRXBBL-UHFFFAOYSA-N 233.271 1.605 0 40 BDAB CC1=CC[C@H]2C(=O)N(c3ccccn3)C(=O)[C@H]2C1 100207578 NBRSHGDINMKMSL-MNOVXSKESA-N 242.278 1.927 0 40 BDAB C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O 20223416 KZZZLACPRLEARL-ZETCQYMHSA-N 246.259 1.320 0 40 BDAB in-vitro COC(=O)CCSc1nncs1 20307158 HBXQDCARBQPOKO-UHFFFAOYSA-N 204.276 1.193 0 40 BDAB COC(=O)CS(=O)(=O)c1ccc(C)c(C)c1 20431270 SXUUJYFOLXUAPZ-UHFFFAOYSA-N 242.296 1.250 0 40 BDAB O=C(COCC(F)(F)F)NCc1ccco1 40529575 YCHBOLSDARBUCS-UHFFFAOYSA-N 237.177 1.475 0 40 BDAB Cc1ncsc1C(=O)N[C@@H](C)[C@@H]1CCCO1 40533939 SMGSZXXPBATJLV-CBAPKCEASA-N 240.328 1.749 0 40 BDAB CSCCC(=O)N[C@H](C)[C@@H]1CCCO1 40508984 JJQXAKHNFPVCRL-BDAKNGLRSA-N 217.334 1.423 0 40 BDAB CCc1ccc(C(=O)NCCn2ccnc2)s1 41979574 DKCUZTBHTLLDBQ-UHFFFAOYSA-N 249.339 1.937 0 40 BDAB Cc1cnc(NC(=O)C2[C@@H]3CCC[C@@H]23)[nH]1 104306794 SYBVYNQOXCUTCR-HTQZYQBOSA-N 205.261 1.703 0 40 BDAB CCc1nc(CN2CCO[C@@H](C)C2)cs1 42643111 KIAYKGOPFOQAHH-VIFPVBQESA-N 226.345 1.926 0 40 BDAB COC(=O)[C@H](O)c1ccc(Cl)cc1 34156302 GISNRFMQCNBYDG-MRVPVSSYSA-N 200.621 1.546 0 40 BDAB in-vitro Cc1cccc(CNC[C@@H]2CN(C)CCO2)c1C 105472532 WTQBGDBKFOGCLV-OAHLLOKOSA-N 248.370 1.724 0 40 BDAB O=C(NCc1cccnc1)Nc1cn[nH]c1 42894716 JZJQQEHSWYYGPX-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB COc1ccc(C2=NC(=O)[C@](C)(C(C)=O)O2)cc1 1705385 MLCDCEYVXVYODO-ZDUSSCGKSA-N 247.250 1.346 0 40 BDAB CC(=O)N[C@H](CO)Cc1ccc(C)cc1 1707591 NAGJRCGQGBNLCX-LBPRGKRZSA-N 207.273 1.035 0 40 BDAB CO[C@@](C(N)=O)(c1ccccc1)C(F)(F)F 1728922 SETXOSHLSVQYMC-SECBINFHSA-N 233.189 1.576 0 40 BDAB Cc1cc(C)cc(CN2[C@H]3CNC[C@H]2COC3)c1 106933340 GUWBYGANMDHUNO-GJZGRUSLSA-N 246.354 1.476 0 40 BDAB CN(CCCO)CC[C@H]1CCCCN1C 75860833 FNWPFJJPJDEITL-GFCCVEGCSA-N 214.353 1.175 0 40 BDAB Cc1cc(C)c2c(c1)C1(OCCCO1)C(=O)N2C 8046566 HPAVMGZWEZSTFE-UHFFFAOYSA-N 247.294 1.870 0 40 BDAB CCOCc1ccc(CNC2=NCCCN2)cc1 58329440 SPVVRJKGDVHUCC-UHFFFAOYSA-N 247.342 1.662 0 40 BDAB CCCCC(=O)CC(=O)C(=O)OCC 26544791 XVWFJKVWKCCZME-UHFFFAOYSA-N 200.234 1.268 0 40 BDAB Cc1cc(NN)nc(N2CCC(C)CC2)n1 57331578 OXRIGUHDBCLZMN-UHFFFAOYSA-N 221.308 1.307 0 40 BDAB CN1[C@@H]2CC[C@@H]1[C@H](O)[C@H](c1ccccc1)C2 100379656 MJGYFJJZXVBXPH-XJFOESAGSA-N 217.312 1.998 0 40 BDAB CN(C)C(=O)CCC[S@](=O)c1cccs1 95428129 KLDLZQVGEZIGLV-OAHLLOKOSA-N 245.369 1.724 0 40 BDAB COC(=O)[C@H](O)c1cc(F)c(F)c(F)c1 62720650 GRLVURMSJQTVKI-MRVPVSSYSA-N 220.146 1.310 0 40 BDAB C[C@]1(O)CC[C@@H](C(=O)O)N(Cc2ccoc2)C1 306127522 GAQHONRWFCRXRR-JQWIXIFHSA-N 239.271 1.080 0 40 BDAB C[C@@]1(O)CCNC[C@@H]1N1CCc2ccccc2C1 306046593 TVUPGFUXRDARBK-LSDHHAIUSA-N 246.354 1.158 0 40 BDAB COC(=O)c1ccc2c(c1)C[C@H](C(C)=O)OC2=O 5032215 ZQHUYFLNNXIOGK-LLVKDONJSA-N 248.234 1.144 0 40 BDAB O=C(O)CC[C@H]1Sc2ccccc2NC1=O 6243627 CIIZCVMHELVRTD-SECBINFHSA-N 237.280 1.964 0 40 BDAB CCOC(=O)c1cnc2cccc(C)n2c1=O 4694423 ZLYHSYOPYSDSHB-UHFFFAOYSA-N 232.239 1.180 0 40 BDAB C[C@H](OCCN)OCCOCc1ccccc1 85483184 ZCTMEQORIJWGOM-GFCCVEGCSA-N 239.315 1.541 0 40 BDAB in-vitro CCCCNS(=O)(=O)c1c(C)noc1C 7308690 VEQNGQDPRYZBJZ-UHFFFAOYSA-N 232.305 1.370 0 40 BDAB CN[C@@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)C1 91492688 ATZSVIAVVSFJQO-SNVBAGLBSA-N 238.375 1.879 0 40 BDAB COC(=O)CCC(CCC(=O)OC)C(C)=O 82238042 CPDBRABXJNAGJW-UHFFFAOYSA-N 230.260 1.098 0 40 BDAB CC(C)Nc1nc2ccccc2c(=O)[nH]1 18038347 JCLGYNXSEHOBFP-UHFFFAOYSA-N 203.245 1.743 0 40 BDAB COc1cccc2sc(S(C)(=O)=O)nc12 70631717 DKOITUVZAICYEF-UHFFFAOYSA-N 243.309 1.708 0 40 BDAB CCOCC(=O)Nc1cc(N)ccc1Cl 37274234 GCRKSODIFKJDJI-UHFFFAOYSA-N 228.679 1.897 0 40 BDAB CC(C)C[C@H](NC(CO)CO)c1cccs1 95968599 DXAQDNCTFWJWTO-NSHDSACASA-N 243.372 1.778 0 40 BDAB CCCCC(=O)N1CCC[C@H](n2cncn2)C1 72272156 RAVYXBMZTVIRBQ-NSHDSACASA-N 236.319 1.632 0 40 BDAB NC(=O)[C@@H]1COCCN1CC1CCCCCC1 97140502 UIWDXUHJJAQNIW-LBPRGKRZSA-N 240.347 1.143 0 40 BDAB Cc1ncccc1CN1CCC[C@@H]([C@@H](C)O)C1 97162220 QXCIIZPYKHRBNN-TZMCWYRMSA-N 234.343 1.983 0 40 BDAB CC(C)(C)NC(=O)Cn1cccc1C=O 72331922 TWXFFUUHCUGWOH-UHFFFAOYSA-N 208.261 1.215 0 40 BDAB N[C@H]1CCc2nnc(-c3ccccc3)n2C1 84395043 BNYPACKDAUSLMQ-JTQLQIEISA-N 214.272 1.219 0 40 BDAB in-vitro CCC[C@H]1Nc2ccccc2S(=O)(=O)N1 20618461 WDAXNFKXCQNXOJ-JTQLQIEISA-N 226.301 1.517 0 40 BDAB CN(C)C[C@@H]1COCCN1Cc1ccccc1 115448220 SJZMCHFZXNGWOO-CQSZACIVSA-N 234.343 1.449 0 40 BDAB CN1CCC[C@@H](C(=O)c2cccnc2)C1=O 22063433 PCOQHFLEFHSFHP-JTQLQIEISA-N 218.256 1.133 0 40 BDAB in-vitro OCC[C@H](O)c1ccc(Br)cc1 35079872 NLJQVEQPZXOUOM-VIFPVBQESA-N 231.089 1.865 0 40 BDAB COC(=O)c1cc(C(C)=O)sc1NC(C)=O 3844218 POSMRXHAPVQGOU-UHFFFAOYSA-N 241.268 1.696 0 40 BDAB biogenic COc1ccccc1[C@H]1CCCN1C=O 72221461 OQHWJTDFVDFSAZ-LLVKDONJSA-N 205.257 1.989 0 40 BDAB Cc1nc(Cl)ccc1S(=O)(=O)N(C)C 72220870 SWYVILDDDCHXRF-UHFFFAOYSA-N 234.708 1.294 0 40 BDAB COc1ccc(OC[C@@H](O)CNC2CC2)cc1 33465997 ZDZHBZNVLKSRCN-NSHDSACASA-N 237.299 1.187 0 40 BDAB CCCNC1=CC(=O)N(c2ccccc2)C1 217440397 WBKDTYIIIBUMGP-UHFFFAOYSA-N 216.284 1.917 0 40 BDAB COCCC(=O)N1c2ccccc2OC[C@@H]1C 72532188 LAAJVPGIHRYAIQ-JTQLQIEISA-N 235.283 1.837 0 40 BDAB COC(=O)[C@H]1C[C@H]1C(=O)c1ccc(C)cc1 217817281 CUFDODKBSCBBRH-MNOVXSKESA-N 218.252 1.987 0 40 BDAB Cc1ccoc1C(=O)N(C)C1CCN(C)CC1 32876350 ZNQRSGNGWJMDDB-UHFFFAOYSA-N 236.315 1.754 0 40 BDAB C[C@H](CC(=O)O)CC(=O)NCc1cccnc1 35315303 SCNSGILPCKGJPQ-VIFPVBQESA-N 236.271 1.199 0 40 BDAB C[C@@H](NC(=O)[C@H]1CCC(=O)NC1)c1ccccc1 47992391 XCBNYANBJDKLNQ-PWSUYJOCSA-N 246.310 1.390 0 40 BDAB CC(C)(C)Nc1ncnc2c1NC(=O)CN2 41121371 WVYDKBQLKHWNQJ-UHFFFAOYSA-N 221.264 1.051 0 40 BDAB Cc1ccc(OC[C@H]2CCCNC2)nc1 40434904 FMSXJKKCUGNVCA-NSHDSACASA-N 206.289 1.768 0 40 BDAB Nc1ncc2[nH]ccc2c1Br 89212930 IZDMCCNKFUKBDD-UHFFFAOYSA-N 212.050 1.908 0 40 BDAB O=C(O)CCc1cc(C(F)(F)F)no1 82533177 YHUKZMZOXHLYFZ-UHFFFAOYSA-N 209.123 1.711 0 40 BDAB O=C(O[C@@H]1CCNC1)C(Cl)(Cl)Cl 42768688 KWXXKQDOZLOAMV-SCSAIBSYSA-N 232.494 1.262 0 40 BDAB Nc1cc(-c2ccc(N3CCNCC3)cc2)n[nH]1 228928837 KNJXVWPZSDKTLC-UHFFFAOYSA-N 243.314 1.069 0 40 BDAB CNC(=O)CSCCc1ccncc1 225643081 JOPCSEYOJWRDQU-UHFFFAOYSA-N 210.302 1.103 0 40 BDAB Cc1cc(N[C@H](CO)C(C)C)nc(Cl)n1 86127493 FQLCNYGUNMPRGE-MRVPVSSYSA-N 229.711 1.867 0 40 BDAB OCC1(NC[C@H]2C[C@H]3C=C[C@@H]2C3)CCOCC1 195537227 MCHHVLUDGJROQR-YNEHKIRRSA-N 237.343 1.330 0 40 BDAB COc1ncccc1NC(=O)c1ccoc1 47553953 KCNUZHWFQMDMSM-UHFFFAOYSA-N 218.212 1.936 0 40 BDAB CC1(C)CCCN1C(=O)NCCC(=O)O 63074429 WFDUOHRBVODEEN-UHFFFAOYSA-N 214.265 1.045 0 40 BDAB Cc1ccc(CN(CCO)C2CC2)cc1 48065353 LUAIFRWTFZOIQM-UHFFFAOYSA-N 205.301 1.952 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)C(C)(C)C 48433043 IMLATTFOCKRWBO-SNVBAGLBSA-N 213.321 1.918 0 40 BDAB CCC1CCN(CCOC(=O)N(C)C)CC1 195566856 SVIJOLNBJCUSTM-UHFFFAOYSA-N 228.336 1.807 0 40 BDAB CC[C@@H]([C@@H](O)c1ccccc1F)S(C)(=O)=O 96519494 FVAAUYNZWOFFRQ-QWRGUYRKSA-N 246.303 1.682 0 40 BDAB COc1ccccc1COc1cc(N)ncn1 96024184 KMZJODHOBISJGH-UHFFFAOYSA-N 231.255 1.646 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1ccc(F)cc1 96519414 XWLFCTKIBOABEC-GZMMTYOYSA-N 246.303 1.682 0 40 BDAB Cc1ccc(S(=O)(=O)N2C[C@@H](C)[C@H]2C)o1 336298943 XHAWPMSWHQPOKW-VXNVDRBHSA-N 229.301 1.617 0 40 BDAB NC(=O)c1cn(-c2ccc(Cl)cc2)cn1 95094104 NVUHKXBGNUAKSG-UHFFFAOYSA-N 221.647 1.625 0 40 BDAB Cc1nc(CN(CCCCO)C2CC2)no1 96421138 XNTNTZWQFYKBHX-UHFFFAOYSA-N 225.292 1.115 0 40 BDAB O=C(/C=C/c1ccccc1Cl)NC[C@H]1CO1 95096883 RCODZZDEKTXNPV-PORFMDCZSA-N 237.686 1.868 0 40 BDAB Cc1ccc(CN2C[C@@H]3CNC(=O)[C@H](C)[C@@H]3C2)o1 96092769 PNCSJVBFDKKJNW-MDZLAQPJSA-N 248.326 1.402 0 40 BDAB CCn1nc(-c2csc(CO)n2)cc1C 96528228 XTMJCIFITRASLQ-UHFFFAOYSA-N 223.301 1.827 0 40 BDAB CS(=O)(=O)C1(c2nc(CN)cs2)CCC1 96531964 MXSSXBUPLQJHBD-UHFFFAOYSA-N 246.357 1.026 0 40 BDAB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1CN 242548899 MAIWNDTZASVJOM-QJPTWQEYSA-N 239.340 1.162 0 40 BDAB CC[C@H](C)n1nccc1CNCc1ccnn1C 256054593 WXMJDNMAQNERGU-NSHDSACASA-N 247.346 1.877 0 40 BDAB COC(=O)N1CCCN([C@H]2CCSC2)CC1 1255282366 OSWDYHNBAWNYAG-JTQLQIEISA-N 244.360 1.266 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1cccs1 259739550 RWIPGVSQZWLLSB-YUMQZZPRSA-N 211.286 1.224 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@@H]1c1cccc(F)c1 256051556 JQBQNFXMUUQVIO-GHMZBOCLSA-N 220.247 1.199 0 40 BDAB CCn1cc(-c2noc([C@H]3CCCN3)n2)cn1 575410819 KKQBJKPXPMJGMH-SECBINFHSA-N 233.275 1.378 0 40 BDAB O=C(NCc1cn[nH]c1)Nc1cccc(F)c1 38076566 KBQOXRQUXVVALC-UHFFFAOYSA-N 234.234 1.871 0 40 BDAB CC(=O)Nc1ccc([C@H]2NCCS2)cc1 52537779 UTUASLMFNMSSIQ-NSHDSACASA-N 222.313 1.980 0 40 BDAB in-vitro Cc1nc(-c2ccc(F)cc2)[nH]c(=O)c1CN 84517519 PKQKFQLWRDJEQO-UHFFFAOYSA-N 233.246 1.343 0 40 BDAB CCOCC(=O)N[C@H]1C[C@@H](OCC)C12CCC2 76022201 DHIZYXMGHOXKIR-WDEREUQCSA-N 241.331 1.487 0 40 BDAB O=C(NCC(F)(F)C(F)F)c1ccoc1 191340551 JJEVVMXCRFFSEP-UHFFFAOYSA-N 225.141 1.910 0 40 BDAB c1cnn(-c2cc(NCC3CC3)ncn2)c1 1888856995 KUBHWZFJKRWAIX-UHFFFAOYSA-N 215.260 1.484 0 40 BDAB CCNC(=S)Nc1nc(C)cc(C)n1 13935687 GWAUDWXBSRPCDS-UHFFFAOYSA-N 210.306 1.400 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1cccc(F)c1F 169193100 YURPIBIQEMVPNW-RNCFNFMXSA-N 241.281 1.868 0 40 BDAB CC(=O)N[C@@H]1CCCC[C@H]1N(CCN)C(C)C 169676205 CIHCWDAEEWKLMH-CHWSQXEVSA-N 241.379 1.103 0 40 BDAB C[C@@H](c1ccc(F)cc1)N1CCNCC1 20264259 PEOPJIYWTHRKKU-JTQLQIEISA-N 208.280 1.792 0 40 BDAB in-vitro O=C(Nc1ccccn1)[C@H]1CCc2[nH]cnc2C1 225509891 ZZDYNPDXNQAMPB-VIFPVBQESA-N 242.282 1.548 0 40 BDAB COC(=O)c1nc2cc(C)ccn2c1F 118539 GMFKNSLVVSMOTD-UHFFFAOYSA-N 208.192 1.568 0 40 BDAB Cc1ccc(CNC(=O)Nc2nncs2)cn1 40539692 IPANKCQDSKBZQL-UHFFFAOYSA-N 249.299 1.563 0 40 BDAB CCONC(=O)c1cc(C(C)C)nn1CC 40514016 WURBQPSVYYFAJO-UHFFFAOYSA-N 225.292 1.708 0 40 BDAB COc1cccc(CNC(=O)n2ccnc2)c1 32627331 SWSAWMINLQCPMN-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB in-vitro CC(C)CO[C@H](C)C(=O)NCc1cccnc1 42377382 CZXVVAWXKPSQFU-LLVKDONJSA-N 236.315 1.759 0 40 BDAB COc1c(N)cccc1-n1cc(F)cn1 1857794506 QMTPHAKDZNDIOE-UHFFFAOYSA-N 207.208 1.602 0 40 BDAB NC(=O)N1CCN(c2ccc(Cl)cc2)CC1 386751 APBDKYHKEZOVSE-UHFFFAOYSA-N 239.706 1.541 0 40 BDAB CC(C)N(CCC(=O)O)C(=O)c1cccnc1 37584872 ATVBFZOEUHRXGG-UHFFFAOYSA-N 236.271 1.407 0 40 BDAB CC[C@@H](COC[C@H](CC)C(=O)O)C(=O)O 1627264 UEVNEMDQBCJAOQ-YUMQZZPRSA-N 218.249 1.225 0 40 BDAB CC[C@@H](C)[C@@]1(C2CCCC2)NC(=O)NC1=O 1695234 DHVVSUYWDAIFLB-PELKAZGASA-N 224.304 1.801 0 40 BDAB CCNc1ncnc2c1ncn2Cc1ccco1 1713925 FSPANTIVZJBQBC-UHFFFAOYSA-N 243.270 1.899 0 40 BDAB COCCNC(=O)c1nc2ccccc2s1 2140545 DJDQMNSCWDSWAZ-UHFFFAOYSA-N 236.296 1.673 0 40 BDAB CSc1nc(N)n(-c2cccc(F)n2)n1 2508426 GLFQZXKRMHAZBU-UHFFFAOYSA-N 225.252 1.106 0 40 BDAB COC(=O)c1cccc(C(=O)O)c1OC 34484974 MKLNYCTZEXROAZ-UHFFFAOYSA-N 210.185 1.180 0 40 BDAB C[C@H](CNC(=O)c1ccccc1)n1cncn1 4988358 WKOKJOHHXQNRER-SNVBAGLBSA-N 230.271 1.269 0 40 BDAB CC1(C)[C@@H](c2nnc(N)[nH]2)CC[C@]1(C)C(=O)O 6829070 RCMKAZZVPLQASV-KSBSHMNSSA-N 238.291 1.381 0 40 BDAB CCN1CCN([C@H](C)c2nc(C)no2)CC1 44583603 JOPDLVNBDVWCAT-SECBINFHSA-N 224.308 1.077 0 40 BDAB CCN(CC)C(=O)N1C[C@@H]2CC[C@@H](C1)N2C 104137256 IGWNZHDOSCBVCM-QWRGUYRKSA-N 225.336 1.227 0 40 BDAB CCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 2134508 CVCDKHDTHVZZKC-GFCCVEGCSA-N 245.326 1.564 0 40 BDAB biogenic C1CO[C@H](COCCN[C@@H]2C[C@H]3CC[C@H]2C3)C1 110703255 MBMHJCMVDFFXFH-XDQVBPFNSA-N 239.359 1.960 0 40 BDAB NC[C@H]1CC[C@H](C(=O)Nc2cccnc2)CC1 100209478 KYLXQSSTAJYSGY-PHIMTYICSA-N 233.315 1.785 0 40 BDAB N=C1SCC(=O)N1Cc1ccccc1 100259767 FSRRLWAYZNCQQH-UHFFFAOYSA-N 206.270 1.697 0 40 BDAB Cc1cccc(NC(=O)c2snnc2C)n1 11907367 DANFHTSLRYIVEX-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB COc1ccc(C2OC(=O)CC(=O)O2)cc1 59488741 ATAQMBQQINQEJY-UHFFFAOYSA-N 222.196 1.184 0 40 BDAB CC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 4850530 NAEQZRHWOQFHAO-UHFFFAOYSA-N 230.267 1.480 0 40 BDAB CN(CCO)C(=O)C1(Cc2ccccc2)CC1 95442295 DRIDTDGYOIGCDR-UHFFFAOYSA-N 233.311 1.460 0 40 BDAB Cn1cc(-c2nnc(-c3ccncc3)o2)cn1 2731221 ITUBEFDVVWAORV-UHFFFAOYSA-N 227.227 1.532 0 40 BDAB Cc1cc(C(N)=O)cc2sc(N)nc12 20154864 AJPKRZJCBTWQPK-UHFFFAOYSA-N 207.258 1.286 0 40 BDAB O=C(Cn1ccnc1)Nc1cccc2nonc12 12324077 JMAZPOKUZVAGTK-UHFFFAOYSA-N 243.226 1.058 0 40 BDAB CNC(=O)N1C[C@@H]2CC[C@@](C)(C1)OC2(C)C 104232067 VVTKWIGEYMKJLX-CABZTGNLSA-N 226.320 1.605 0 40 BDAB CNC(=O)COC(=O)c1c(F)cccc1Cl 3318423 GEYJPNCSENFAPT-UHFFFAOYSA-N 245.637 1.382 0 40 BDAB CC(C)N(CC(N)=O)C(=O)c1ccc(F)cc1 37975450 IZQAWBLCZUBZBW-UHFFFAOYSA-N 238.262 1.162 0 40 BDAB Cc1ccc(NC(=O)Cn2cncn2)c(F)c1 48343824 CNHCCQHPVYDOEL-UHFFFAOYSA-N 234.234 1.364 0 40 BDAB COCCCn1cc(Br)cn1 38074866 XWJYPHHYILWMTG-UHFFFAOYSA-N 219.082 1.682 0 40 BDAB in-vitro CC1(C)Cc2cc(CNCCCO)ccc2O1 71170154 NSJHZKAJYASQHK-UHFFFAOYSA-N 235.327 1.872 0 40 BDAB CCOCCC(=O)Nc1nnc(CC)s1 4815748 UFGVLXXEKDUFJE-UHFFFAOYSA-N 229.305 1.466 0 40 BDAB O=C(c1ccco1)N1CCC[C@H]1CN1CCCC1 66945653 QQCUTZXXQHMLGO-LBPRGKRZSA-N 248.326 1.980 0 40 BDAB COc1ccc(N2CCC(=O)CC2)cn1 115962189 GYBCJJNQLTUUOC-UHFFFAOYSA-N 206.245 1.260 0 40 BDAB CCOC(=O)COc1ccc(C(C)=O)cc1 5855638 RVNWZMJGLXVZEJ-UHFFFAOYSA-N 222.240 1.831 0 40 BDAB in-vitro O=C(C1=Cc2ccccc2OC1)N1CCOCC1 15630304 SAMBDJAMMUJNRY-UHFFFAOYSA-N 245.278 1.321 0 40 BDAB COc1ccc(CC2(N)CCOCC2)cc1 16916817 UPOCMKSIMCQBAX-UHFFFAOYSA-N 221.300 1.746 0 40 BDAB Cc1ccn(Cc2nc(CC(C)C)no2)n1 97021494 UCHJTOMEQNUIHY-UHFFFAOYSA-N 220.276 1.821 0 40 BDAB CCOCCCNC(=O)c1c(C)nn(C)c1C 27982689 RONFGOPJHWOXCW-UHFFFAOYSA-N 239.319 1.193 0 40 BDAB N[C@H](Cc1ccccc1)[C@H](O)C(F)F 95347348 PTEMBSJXQINEPT-BDAKNGLRSA-N 201.216 1.182 0 40 BDAB in-vitro Cc1ccc(/C=C/Cc2nncn2N)cc1 408718900 AZVOXLQEMXWKCN-NSCUHMNNSA-N 214.272 1.556 0 40 BDAB Cn1nc(C(=O)NCCC2=CCCC2)cc1O 521395333 HEWRLFSRWQBOJE-UHFFFAOYSA-N 235.287 1.356 0 40 BDAB CCOC(=O)[C@@H](N)Cc1cccc(F)c1 33789039 GUJHMYPTDMVWHD-JTQLQIEISA-N 211.236 1.259 0 40 BDAB CCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 78680028 SFKBSHLRLKFMHB-QMMMGPOBSA-N 247.291 1.391 0 40 BDAB CC(C)n1c2c(ccc1=O)C(=O)CCC2 34216996 KPPWJBNONDWUOG-UHFFFAOYSA-N 205.257 1.948 0 40 BDAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN 37495235 QXSJVONMESDOME-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB C[C@H]1CN(c2ccc(C(=O)O)cc2)CCN1 39952808 PKNBKHTYYDFSER-VIFPVBQESA-N 220.272 1.183 0 40 BDAB NCc1cccnc1N1CCSCC1 35719753 ICSRQOJJNAMQSU-UHFFFAOYSA-N 209.318 1.094 0 40 BDAB CCOC(=O)[C@@H](F)[S@@](=O)c1ccccc1 34519500 OUVKMVPNWYLHCV-BJOHPYRUSA-N 230.260 1.653 0 40 BDAB Cc1n[nH]c(Sc2ccc(C=O)o2)n1 70162473 IYISSHFXGSOJDZ-UHFFFAOYSA-N 209.230 1.670 0 40 BDAB Cc1ccc(CN2CCN[C@H](C)C2)cc1 71509114 ZZOJKEPWSUKPEU-GFCCVEGCSA-N 204.317 1.789 0 40 BDAB COC(=O)[C@@]1(N)C[C@H]1c1c[nH]c2ccccc12 218160283 ZPFJLVMSVXBDKW-GXFFZTMASA-N 230.267 1.526 0 40 BDAB Nc1cc(=O)[nH]n1-c1cc(F)c(F)cc1F 70041753 YWNHYUBGGFLOEM-UHFFFAOYSA-N 229.161 1.165 0 40 BDAB c1cc([C@@H]2CCCCN2Cc2ncc[nH]2)ncn1 72382062 QRBUXWPTDWBFTJ-LBPRGKRZSA-N 243.314 1.927 0 40 BDAB Clc1ccc(CN[C@H]2CCNC2)cn1 72203651 SEGUSOGTXBNIMQ-VIFPVBQESA-N 211.696 1.187 0 40 BDAB O=C(O)C[C@@H]1COc2cc(F)c(F)cc21 217616973 SPRPZNQPOOSGJI-RXMQYKEDSA-N 214.167 1.916 0 40 BDAB CN1CC[C@@H](N)[C@H](Cc2ccccc2)C1 74204494 DPPPALZSPFEMNV-CHWSQXEVSA-N 204.317 1.508 0 40 BDAB COc1ccc2c(c1)nc1n2CCOC1 226251700 FDYPKIHPIAEXIT-UHFFFAOYSA-N 204.229 1.575 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@](N)(CF)C1 89223438 VCUPYPHVRNFASM-JTQLQIEISA-N 218.272 1.294 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)c1ccc(F)cc1 81907185 WDQSMURPCDSPPB-MRVPVSSYSA-N 244.287 1.832 0 40 BDAB O=C(NCC1CC1)c1nnc2ccccc2n1 46087943 RSHZHPVXNORTRL-UHFFFAOYSA-N 228.255 1.165 0 40 BDAB COCCN(C)c1ccc(Br)cn1 42461061 CDKDPQWKJKDJCB-UHFFFAOYSA-N 245.120 1.927 0 40 BDAB CCOc1ccc(CC(CO)CO)cc1OC 85395040 YTMFEPNUKPOBJU-UHFFFAOYSA-N 240.299 1.237 0 40 BDAB COCCCOc1ccc(-c2ncnn2C)cc1 190207885 BNVNYSWZDQLAPV-UHFFFAOYSA-N 247.298 1.897 0 40 BDAB O=C1CC[C@]2(CCCN(Cc3ccoc3)CC2)N1 96047439 IDUFQBPOIYDJKI-AWEZNQCLSA-N 248.326 1.914 0 40 BDAB O=C(NC[C@@H]1CO1)c1ccc(Br)o1 95096968 PWLQAWILANAKQW-RXMQYKEDSA-N 246.060 1.171 0 40 BDAB CS(=O)(=O)NCc1c(F)cccc1Cl 98086319 BYILODDSKAYBGH-UHFFFAOYSA-N 237.683 1.528 0 40 BDAB Cc1ccc2c(N)nc(N[N+](=O)[O-])nc2c1 98212100 XNHGXMQKYHWEBV-UHFFFAOYSA-N 219.204 1.124 0 40 BDAB C[C@@H]1CN(C(=O)C2=CCCC2)[C@H](C)CO1 95414614 KKSWBSNSSHIBQN-NXEZZACHSA-N 209.289 1.733 0 40 BDAB Cc1cccc(N2CC[C@@H](OCCO)C2)c1 96528361 VJXMUFWXFPJSMW-CYBMUJFWSA-N 221.300 1.583 0 40 BDAB CN(C(=O)Cc1n[nH]c2ccccc12)C1CC1 95957680 ZHCHAQZPRLBFQG-UHFFFAOYSA-N 229.283 1.726 0 40 BDAB CCNC(=O)N[C@H]1CCO[C@]2(CCSC2)C1 95426032 QBSWZOXPFKJZMY-GXSJLCMTSA-N 244.360 1.360 0 40 BDAB Cc1ccccc1C(=O)O[C@H]1C=CC(=O)O1 95995848 JQWBYCKJGMYEGQ-NSHDSACASA-N 218.208 1.591 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccncn3)CC[C@H]2O1 96043577 RMIKODYOJFXKCI-JBLDHEPKSA-N 247.298 1.116 0 40 BDAB Cc1nn(C)c(C)c1CN(C)C[C@H](N)C(C)C 96523751 AQNPWCISKZMJNR-ZDUSSCGKSA-N 238.379 1.452 0 40 BDAB CCc1n[nH]c(CN(C)[C@H](C)CSC)n1 97096290 QSFUYMLHQAVUNA-MRVPVSSYSA-N 228.365 1.550 0 40 BDAB COc1cc(C(=O)Nc2cc(C)on2)on1 90609989 CAFADRJPKYVZOH-UHFFFAOYSA-N 223.188 1.232 0 40 BDAB Cc1cnc(OC2CCNCC2)nc1Cl 95069344 JFTZLIYOPHAGHA-UHFFFAOYSA-N 227.695 1.569 0 40 BDAB C[C@H]1C[C@@H](C)C[C@H](OC(=O)[C@@H]2COCCO2)C1 245281340 ASXFIBXAWBATJR-QCNOEVLYSA-N 242.315 1.770 0 40 BDAB Cc1nc2ccccc2c(=O)n1C(=O)O 256055187 ZPUAYOHXSCJQES-UHFFFAOYSA-N 204.185 1.231 0 40 BDAB CC(C)n1nccc1CNC[C@H]1CCCO1 256051018 HJWHFKJKQNNZSY-GFCCVEGCSA-N 223.320 1.733 0 40 BDAB O=C1CC(c2ccccn2)=NN1C12CC(C1)C2 634624492 JCFBHLUCCWAAMQ-UHFFFAOYSA-N 227.267 1.571 0 40 BDAB CC1(C)[C@@H](O)CN1C(=O)OCc1ccccc1 710676222 WIIXQDNCFGJHFM-NSHDSACASA-N 235.283 1.778 0 40 BDAB COC(=O)c1cc(N)c(OC)c(Cl)c1 575727564 ZZQGMGDSFFRFAX-UHFFFAOYSA-N 215.636 1.717 0 40 BDAB COC(=O)C(=O)c1ccc(C(=O)OC)cc1C 575362444 MCOJDVGXVQZNBX-UHFFFAOYSA-N 236.223 1.137 0 40 BDAB O=Cc1nn(CC(F)(F)F)cc1Cl 685936685 QCMRIDRJQRABLU-UHFFFAOYSA-N 212.558 1.911 0 40 BDAB c1ccc2c(c1)OCC[C@@H]2N[C@H]1CCOC1 70966675 BDZDDMRAFRGCEY-JQWIXIFHSA-N 219.284 1.889 0 40 BDAB CNCC(C)(C)CNC(=O)OC(C)(C)C 72266602 ZGUXQDYDMVJOTK-UHFFFAOYSA-N 216.325 1.757 0 40 BDAB in-vitro COCCSc1nnnn1C1CCCCC1 57887305 FXJFYUBOZXPTMO-UHFFFAOYSA-N 242.348 1.917 0 40 BDAB CC(=O)Nc1nc(Cl)c(NC=O)c(Cl)n1 39291700 ADKUCDJWTYFEDT-UHFFFAOYSA-N 249.057 1.310 0 40 BDAB in-vitro CCOC(=O)c1cc(C(=O)CCC(=O)O)c[nH]1 83250298 UYAREPYLHMHXQP-UHFFFAOYSA-N 239.227 1.239 0 40 BDAB NC(=O)c1cc2ncnc(Cl)c2s1 95587098 UGHXFHLQVJRWID-UHFFFAOYSA-N 213.649 1.444 0 40 BDAB CN(CCn1cccn1)Cc1ccc(O)cc1 195575866 QZUXIIFJVWQGKK-UHFFFAOYSA-N 231.299 1.721 0 40 BDAB CN(C)CCn1ccc(Br)cc1=O 144801572 AYNUDBSQRXLTKU-UHFFFAOYSA-N 245.120 1.172 0 40 BDAB CN1CC[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]21 378448021 BHQQNCJJLHBONO-WDEREUQCSA-N 240.347 1.948 0 40 BDAB CCOC(=O)[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21 5082828 MXKOJJODGLGIMV-XHNCKOQMSA-N 212.245 1.281 0 40 BDAB O=C1OCC/C1=C\OC(=O)c1ccccc1 12433174 ZBLWLQPEKHKGIH-CSKARUKUSA-N 218.208 1.674 0 40 BDAB CN(Cc1ccccc1)c1cncc2nnnn12 1888930274 DMGFJFJTIKUGSD-UHFFFAOYSA-N 240.270 1.156 0 40 BDAB C[C@@H](O)CN(C)C(=S)Nc1ccccc1 16576414 ZUOZUHXCWYSCLU-SECBINFHSA-N 224.329 1.696 0 40 BDAB O=C(Nc1ccccc1)N1CCC[C@@H](CO)C1 18175171 CXDSRFBACNVHPA-LLVKDONJSA-N 234.299 1.923 0 40 BDAB COc1ccc(C(=O)N[C@@H]2CCCNC2)cc1 19385164 XUSXYFMKXBSPIR-LLVKDONJSA-N 234.299 1.177 0 40 BDAB O=C(O)/C=C\c1ccc(/C=C\C(=O)O)cc1 16951469 AAFXQFIGKBLKMC-SFECMWDFSA-N 218.208 1.882 0 40 BDAB CCNC(=O)[C@@H](C)Oc1cccc(N)c1 20388318 AACWDPMOHUYSJQ-MRVPVSSYSA-N 208.261 1.172 0 40 BDAB C[C@H]1CN(CN2CCCCC2=O)C[C@H](C)O1 33380918 LADXOBIJTKLILR-QWRGUYRKSA-N 226.320 1.066 0 40 BDAB Cc1ccc(NC(=O)CCN)c(Cl)c1 20471415 WWLCDVBDWUKVGV-UHFFFAOYSA-N 212.680 1.936 0 40 BDAB in-vitro CCC1(C(=O)N2CCC(C(=O)O)CC2)CCC1 95969437 STAFNUJKOHWHFT-UHFFFAOYSA-N 239.315 1.890 0 40 BDAB Cc1ccc(OCc2cnn(C)c2)nc1 585655277 ZWKKOYWAYYFZMO-UHFFFAOYSA-N 203.245 1.703 0 40 BDAB CC(C)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5909964 DNUNLKDCYJHEFL-RGOKHQFPSA-N 223.272 1.034 0 40 BDAB CCOc1ncccc1C(=O)Nc1cn[nH]c1 40087185 FODAYRYJSHXJGU-UHFFFAOYSA-N 232.243 1.456 0 40 BDAB C[C@@H](NC(=O)Nc1cccnc1)[C@@H]1CCCO1 40497844 WVPXSTJEPRBWNN-KOLCDFICSA-N 235.287 1.771 0 40 BDAB NC(=O)CSc1nc2ccccc2s1 113820 XZQXBISQHWDZBS-UHFFFAOYSA-N 224.310 1.874 0 40 BDAB O=C(NCc1ccco1)[C@@H]1CCCCN1 19411793 PDTHIKSQKDLHNY-JTQLQIEISA-N 208.261 1.038 0 40 BDAB CCn1c(NC[C@@H](C)O)nc2ccccc21 513521 DDPMLFJNQIKAIJ-SECBINFHSA-N 219.288 1.849 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CO)C1 71289201 VZZBOERLWPQMCJ-BDAKNGLRSA-N 215.293 1.672 0 40 BDAB CC(C)C[C@H](CO)Nc1cncc(Cl)n1 78661486 YYFWWKJFGBYPDT-MRVPVSSYSA-N 229.711 1.949 0 40 BDAB COc1ccc(NC(=O)[C@H]2CCCO2)cc1 994807 FNDYHIXNRINISP-LLVKDONJSA-N 221.256 1.813 0 40 BDAB CC1(C)C=C(NC(=O)N2CC2)C(C)(C)N1O 1570488 AIBRNHWMWZHTBI-UHFFFAOYSA-N 225.292 1.158 0 40 BDAB NC(=O)c1nnsc1COCc1ccccc1 1689772 JNWGKPVGMGRSML-UHFFFAOYSA-N 249.295 1.354 0 40 BDAB O=C(c1c[nH]c2ccccc12)N1CCOCC1 1394994 SGZDFERKUQVERA-UHFFFAOYSA-N 230.267 1.640 0 40 BDAB Cc1ccc(CN2C(=O)CS[C@H](C)C2=O)cc1 1396910 POLKAYDDMGCYTM-SNVBAGLBSA-N 249.335 1.986 0 40 BDAB CCC[C@@]1(C)NC(=O)N(CCC(C)(C)O)C1=O 72314410 AUIAQPVGVRPRJK-GFCCVEGCSA-N 242.319 1.258 0 40 BDAB Cn1cnnc1SCC[C@@H]1CCCCN1 43499386 VFFNYBDIHGROKV-VIFPVBQESA-N 226.349 1.439 0 40 BDAB CN1CCC(O)(c2cc(F)cc(F)c2)CC1 55192406 VRBYAVKKOBUNGO-UHFFFAOYSA-N 227.254 1.878 0 40 BDAB C[C@@H](Nc1ncnc2sccc12)C(=O)O 57214316 QYLZMRKXDHONMV-RXMQYKEDSA-N 223.257 1.576 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H]2C[C@H]21 101343770 SDTQQTUDFXUEEX-GJMOJQLCSA-N 227.260 1.326 0 40 BDAB O=C(O)Cc1csc(Br)n1 57514528 XRFOEVFLFSRHLN-UHFFFAOYSA-N 222.063 1.533 0 40 BDAB in-vitro COCC(=O)N(C)Cc1ccc(F)c(F)c1 44543189 HEHKIJRYRBPYOL-UHFFFAOYSA-N 229.226 1.570 0 40 BDAB Cc1ccsc1/C=C1/NC(=O)N(C)C1=O 409188435 HOEUSXSBCTVLLA-FNORWQNLSA-N 222.269 1.579 0 40 BDAB COc1cc(OC)c2c(=O)cc[nH]c2c1 27867362 GPPGAHZMZKUMKW-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB in-vitro CSc1nnc(C)n1NC(=O)c1ccco1 107673953 AHSDVYLZNZJLBT-UHFFFAOYSA-N 238.272 1.285 0 40 BDAB Cc1ccc(C(=O)N2CCSCC2)cn1 36426855 XFLUZVYMUDPERX-UHFFFAOYSA-N 222.313 1.579 0 40 BDAB CCCOc1ccccc1OCC(=O)O 2640174 QUVUIHDKLGKXQZ-UHFFFAOYSA-N 210.229 1.939 0 40 BDAB in-vitro NC[C@H](O)c1cccc(OC(F)F)c1 84374531 NKEMCDXOGFYLCQ-QMMMGPOBSA-N 203.188 1.280 0 40 BDAB in-vitro O=C(O)[C@H]1CCCN1C(=O)/C=C/c1cccnc1 37435312 DCLYOJVQMUITKT-MVIFTORASA-N 246.266 1.170 0 40 BDAB CCCS(=O)(=O)NCc1ccco1 3329223 LQORXCCENRGGOJ-UHFFFAOYSA-N 203.263 1.109 0 40 BDAB O=C(NCCc1ccccn1)NCc1ccco1 48455355 FVMKAYKHGKVMAJ-UHFFFAOYSA-N 245.282 1.717 0 40 BDAB C[S@@](=O)c1ccc(C(=O)NC(C)(C)C)cc1 48429646 YBLLQMPMEPCFQU-INIZCTEOSA-N 239.340 1.952 0 40 BDAB COCCNC(=O)NCc1ccc(C)cc1 12912879 UIALTHKINQWHMD-UHFFFAOYSA-N 222.288 1.441 0 40 BDAB COc1ccccc1[C@@H](O)C1CCNCC1 19674940 GVEWAUPLTLZANP-ZDUSSCGKSA-N 221.300 1.728 0 40 BDAB Oc1ccc(-c2nnc(=S)[nH]c2O)cc1 4243184 SEAGTQXQXJNDNK-UHFFFAOYSA-N 221.241 1.612 0 40 BDAB Cc1ccc([C@H](CN)N2CCOCC2)cc1 19735753 VXNXXWMQOBCFNG-ZDUSSCGKSA-N 220.316 1.327 0 40 BDAB in-vitro Fc1ccc(-c2cnn3cnnc3n2)cc1 4776718 LSFSZEDXZFAXQX-UHFFFAOYSA-N 215.191 1.325 0 40 BDAB CC(C)CN1CCN(C(=O)c2ccncc2)CC1 71798512 PGTNRHASUKRYIZ-UHFFFAOYSA-N 247.342 1.495 0 40 BDAB CNS(=O)(=O)c1ccc(F)c(Cl)c1 7374424 QPRSLDBKKMAFJD-UHFFFAOYSA-N 223.656 1.387 0 40 BDAB COCCC(=O)Nc1ccc(OC)nc1C 96470604 RXHSRRDWQDRENW-UHFFFAOYSA-N 224.260 1.374 0 40 BDAB Cc1cccc(NC(=O)COc2ncccn2)c1 62021861 BUZGLPAKLQAMFA-UHFFFAOYSA-N 243.266 1.803 0 40 BDAB COC(=O)CCN1CCc2ccc(F)cc21 83891247 IEYDFYAWGMMJSG-UHFFFAOYSA-N 223.247 1.751 0 40 BDAB Cc1nc2nc(C)c(Br)c(O)n2n1 9604840 CTVNNNXBDZYACR-UHFFFAOYSA-N 243.064 1.209 0 40 BDAB O=C(O)CCCN1C(=O)CCc2ccccc21 19397489 HFUZTQLOCFRFOQ-UHFFFAOYSA-N 233.267 1.831 0 40 BDAB CC1(C)C[C@@H](NCC2OCCO2)C(C)(C)O1 97103349 MSTCMGOPTLDIDS-SECBINFHSA-N 229.320 1.295 0 40 BDAB Cc1ccc(CCC(=O)N2CCN(C)CC2)cc1 25778582 WPPWBRNSVHOYRO-UHFFFAOYSA-N 246.354 1.702 0 40 BDAB CN1CC[C@@H](Sc2cccc(CO)c2)C1=O 85537413 RLJPEYKWXVXCED-LLVKDONJSA-N 237.324 1.502 0 40 BDAB C=CCN(CC(=O)O)C(=O)C[C@@H]1C=CCC1 86138090 KJDZTMCGZVLRMM-SNVBAGLBSA-N 223.272 1.442 0 40 BDAB CN(CCO)C(=O)Nc1cc(C(C)(C)C)on1 76020129 ZVUNAOUPAHSQCZ-UHFFFAOYSA-N 241.291 1.428 0 40 BDAB NNc1nncc(N2CCCCC2)c1Cl 62714271 NLRIPSBOJZJROD-UHFFFAOYSA-N 227.699 1.406 0 40 BDAB CC(=O)NC[C@@H](CC(=O)O)c1ccccc1 62702182 OWWQGSFHAXVYEO-LLVKDONJSA-N 221.256 1.381 0 40 BDAB COC(=O)c1ccc(C(=O)CC(C)=O)o1 34600007 IFJXTTNBKLQCAU-UHFFFAOYSA-N 210.185 1.228 0 40 BDAB CCN1CCC[C@@H](Cc2ccc(NC)nn2)C1 72387238 XGLLTUGSNXOWEJ-NSHDSACASA-N 234.347 1.793 0 40 BDAB CCOC(=O)c1cccc(O[C@H]2CCNC2)c1 38580816 FSMDWXPZBAVXNG-LBPRGKRZSA-N 235.283 1.604 0 40 BDAB CCN1CCC(c2cncc(N(C)C)n2)CC1 72361097 GIZHCYXNALKEMF-UHFFFAOYSA-N 234.347 1.742 0 40 BDAB CN(C(=O)c1cc(N)n[nH]1)c1ccccc1 70646792 DWQCNOLKBDYZOF-UHFFFAOYSA-N 216.244 1.269 0 40 BDAB COCCN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 47549314 OECDEOYNZSIQTC-STQMWFEESA-N 243.347 1.293 0 40 BDAB Cc1ccc(CNC[C@]2(O)CCCN(C)C2)o1 46087416 QTDCEGXVGAGSBV-CYBMUJFWSA-N 238.331 1.134 0 40 BDAB CCc1cc(=O)n(Cc2ccn(C(C)C)n2)cn1 225525711 DFSILECZDNHKBD-UHFFFAOYSA-N 246.314 1.631 0 40 BDAB COCC(=O)NCCN1CCCc2ccccc21 48793933 WXQNMDDTRAOHBU-UHFFFAOYSA-N 248.326 1.202 0 40 BDAB Cc1ccc2c(c1)O[C@H](C)CN2CC(N)=O 84207995 PTERSQLCODCVEQ-SECBINFHSA-N 220.272 1.068 0 40 BDAB O=C(O)Cn1ccc2ccn(CC3CC3)c2c1=O 96517233 CTYWTNSPXJQYGG-UHFFFAOYSA-N 246.266 1.298 0 40 BDAB Cc1ccc(C(=O)[C@@H]2C[C@H]2C(=O)O)cc1 144562489 FWPPIRLWPCFDST-NXEZZACHSA-N 204.225 1.898 0 40 BDAB CCOc1cc([C@@H](N)c2nc[nH]n2)ccc1OC 95534415 IEQJWUSZJFJABV-LLVKDONJSA-N 248.286 1.260 0 40 BDAB O=C1CCCC[C@H]2NC[C@@H](c3ccccc3)[C@@H]2N1 95951744 FXHPKRQTQPSFQY-GUTXKFCHSA-N 244.338 1.801 0 40 BDAB C[C@@H](CO)NC(=O)[C@@]1(C)CCCc2ccccc21 95430119 UAQOXAKYMRPQQA-NHYWBVRUSA-N 247.338 1.778 0 40 BDAB CNc1ccc(N2CCOCC2)c(F)c1 95917942 GANOIVNLPVHGHP-UHFFFAOYSA-N 210.252 1.704 0 40 BDAB CN1C[C@@H](C(=O)N(C)C)[C@H](c2cccc(N)c2)C1 242463420 DANXGDIJIYQMCE-QWHCGFSZSA-N 247.342 1.002 0 40 BDAB CC(C)(C)OC(=O)N1CC([C@@H](F)CN)C1 258226762 FWUFPXRFMIHHAV-QMMMGPOBSA-N 218.272 1.150 0 40 BDAB O=C(N[C@@]12CCNC[C@H]1C2)OCc1ccccc1 260299259 YRLZLFCUGUUHEY-TZMCWYRMSA-N 246.310 1.665 0 40 BDAB CCCN(CC)Cc1nn(C)cc1C(=O)OC 575441486 QLHLYHSQMDRZJS-UHFFFAOYSA-N 239.319 1.439 0 40 BDAB Cc1ccc(C)c(C2(C(=O)O)CC(=O)C2)c1 685937493 YWVJFZLACKRDQH-UHFFFAOYSA-N 218.252 1.989 0 40 BDAB CC1(C)[C@@H](NC2CCCC2)CS1(=O)=O 895979002 XJOKSMJRMYMTLI-VIFPVBQESA-N 217.334 1.094 0 40 BDAB NC(=O)COc1cccc(C(F)(F)F)c1 47821668 WJVYTGUVWZCFBX-UHFFFAOYSA-N 219.162 1.570 0 40 BDAB NC1=Nc2nc3ccccc3n2[C@H](C2CC2)N1 49283156 VGTWVNOYTTYQRY-SNVBAGLBSA-N 227.271 1.494 0 40 BDAB Cc1cc(Cl)ccc1-n1cc(CN)nn1 50224157 LTEOHIYIYUJIBY-UHFFFAOYSA-N 222.679 1.688 0 40 BDAB CS[C@@H](C)C(=O)N(C)c1cccnc1 74026242 AURGPNWOPBFARN-QMMMGPOBSA-N 210.302 1.796 0 40 BDAB CCOC(=O)c1cncnc1C(F)F 95917905 YMZOFGFFLQIGPI-UHFFFAOYSA-N 202.160 1.591 0 40 BDAB in-vitro C[C@H](CSC(C)(C)C)NCc1nncn1C 95420203 PIRVKCOGBQGDLL-SECBINFHSA-N 242.392 1.825 0 40 BDAB Cn1cc(-c2cc(-c3cnn(C)c3)n(C)n2)cn1 16972685 CORGBBNHMOPUAG-UHFFFAOYSA-N 242.286 1.221 0 40 BDAB NNCc1cc(F)ccc1Br 19388687 MKJULWJTLJFEQV-UHFFFAOYSA-N 219.057 1.552 0 40 BDAB Clc1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1 19796096 JRXFRRAVHNPHTL-VXGBXAGGSA-N 222.719 1.886 0 40 BDAB Cc1cc(-c2cncc(C3CCNCC3)n2)n[nH]1 205681627 YLYIHAFMEZUGHZ-UHFFFAOYSA-N 243.314 1.642 0 40 BDAB O=[S@]1CCC[S@](=O)C1c1ccccc1 5759512 AJALSSLXGSQSTE-ZIAGYGMSSA-N 228.338 1.586 0 40 BDAB COC(=O)[C@H](N)CS[C@@H](C)c1ccccc1 31961654 DRAOUSWITXPINA-GXSJLCMTSA-N 239.340 1.981 0 40 BDAB Cn1cnc2c(Cl)nnc(Cl)c21 1700305 RXKXGWDOSOWALX-UHFFFAOYSA-N 203.032 1.670 0 40 BDAB CCCC(=O)N(C)CCN1CCCCC1 74917209 XNDNISOQGJOSET-UHFFFAOYSA-N 212.337 1.731 0 40 BDAB O=S(=O)(C1CCCC1)N1CCCCC1 40642725 GJUVMHCTPMXABM-UHFFFAOYSA-N 217.334 1.745 0 40 BDAB c1ccc2c(c1)ncn2Cc1nnc2n1CCC2 1775967037 BXFZDEYODXZQGE-UHFFFAOYSA-N 239.282 1.622 0 40 BDAB Cc1cnc(N2C[C@H]3CCC[C@]3(CO)C2)nc1 1888843573 BPCXNOHVARYFRW-DGCLKSJQSA-N 233.315 1.384 0 40 BDAB CCc1c(O)[nH]c2ccc(OC)cc2c1=O 3944868 NXFZWAZPKWUGPD-UHFFFAOYSA-N 219.240 1.805 0 40 BDAB Cc1ccc(C(=O)N2CCOCC2)cc1N 20194713 KAUCCBZBIGZLFO-UHFFFAOYSA-N 220.272 1.050 0 40 BDAB in-vitro c1ccc(-c2nnnn2-c2ccccn2)cc1 242243 JCUUSFGGRIHVCM-UHFFFAOYSA-N 223.239 1.724 0 40 BDAB CC(=O)N[C@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 78591572 NKDBQQKRXRAIEM-KXUCPTDWSA-N 226.320 1.016 0 40 BDAB NCc1nnnn1-c1cccc(C(F)(F)F)c1 54744731 YVBCSXPOQKFNAZ-UHFFFAOYSA-N 243.192 1.140 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1csc(C2CC2)n1 79035875 ZNQISHHKMNFVFY-ZCFIWIBFSA-N 246.357 1.631 0 40 BDAB COc1cccc(C)c1NC1=NCCO1 1623656 AAYGWMVNFUJRJN-UHFFFAOYSA-N 206.245 1.802 0 40 BDAB CCOC(=O)n1cnc2ncnc(SC)c21 1695794 UKRNYKZEBBESTI-UHFFFAOYSA-N 238.272 1.553 0 40 BDAB CCOC(=O)[C@@]1(CC)C[C@H](OCC)OC1=O 1752416 JLKUOALYCCVUMZ-LDYMZIIASA-N 230.260 1.255 0 40 BDAB CC(C)(O)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1 2392248 YRAQEMCYCSSHJG-LLVKDONJSA-N 246.262 1.867 0 40 BDAB biogenic,in-vitro CCn1ncc(CSCC(=O)O)c1C 2537912 MFUJOOAQQAMKRH-UHFFFAOYSA-N 214.290 1.529 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(F)c(Cl)c1 3678242 FRCZRVZIKRQQQD-QMMMGPOBSA-N 217.627 1.954 0 40 BDAB CC[C@H]1CN(C(=O)CCc2cccnc2)CCO1 47668053 HDCDPERMHAXQEU-ZDUSSCGKSA-N 248.326 1.652 0 40 BDAB N=C(N)NC[C@@H]1CCCN(Cc2ccccc2)C1 106531532 TZZNVHODCXROLL-ZDUSSCGKSA-N 246.358 1.382 0 40 BDAB CCn1c([C@@H]2CCCNC2)n[nH]c1=S 57218745 DPMVMRWIEOONNX-SSDOTTSWSA-N 212.322 1.428 0 40 BDAB in-vitro COc1ccccc1-c1cc(=O)[nH]cn1 26420677 FBIIBEODPZRTLJ-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB C[C@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)C[C@@H](C)O1 58343233 NBFYVBOGLZMDRH-DTORHVGOSA-N 249.314 1.537 0 40 BDAB C[C@H]1CN(C(=O)c2ccco2)[C@@H](C)CO1 45445905 ZWNKWXWOLJZBKG-IUCAKERBSA-N 209.245 1.529 0 40 BDAB CCNS(=O)(=O)c1ccc(OCC)cc1 11566460 HMUYRCKAPBTHJM-UHFFFAOYSA-N 229.301 1.384 0 40 BDAB Nc1nc2ncc(-c3ccc(F)cc3)c(N)n2n1 2559849 XGHZOHXCTYZGFA-UHFFFAOYSA-N 244.233 1.095 0 40 BDAB NCC(=O)Nc1cnc2ccccc2c1 37020264 SPBWTYUYAUPBAO-UHFFFAOYSA-N 201.229 1.132 0 40 BDAB in-vitro C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccncc1 27924339 YKWFUZJCCXMQKA-KOLCDFICSA-N 220.272 1.438 0 40 BDAB CCN(CC)C(=O)C(=O)Nc1ccccc1 59434423 OQDRJPBLKJMYIG-UHFFFAOYSA-N 220.272 1.494 0 40 BDAB CN1[C@H](c2ccccc2)[C@@H](CN)C[C@@]1(C)CO 12336751 KPPJHGVBDBRRCV-MCIONIFRSA-N 234.343 1.389 0 40 BDAB O=c1cc2c(nn1CN1CCCCC1)CCC2 58402832 PPORPCVFCXEHHL-UHFFFAOYSA-N 233.315 1.175 0 40 BDAB NC(=O)C1CCN(c2ccncc2Cl)CC1 117594111 PVPBWGKTSZOHHU-UHFFFAOYSA-N 239.706 1.437 0 40 BDAB Cc1cccc(C(=O)O[C@H]2CCOC2=O)c1O 3260442 VWJWHUICXFQLPB-VIFPVBQESA-N 236.223 1.173 0 40 BDAB Cc1cccc(CC(=O)NCC2(CO)CC2)c1 49029960 GJGIOCZEMUVLKS-UHFFFAOYSA-N 233.311 1.426 0 40 BDAB COc1ccccc1NC(=O)c1ccnn1C 13321121 ZDIBCIIWXBZZNG-UHFFFAOYSA-N 231.255 1.681 0 40 BDAB C[C@@H](NC(=O)c1ccco1)C(=O)N(C)C1CC1 49249328 KCMVOPGQQJOWJQ-MRVPVSSYSA-N 236.271 1.019 0 40 BDAB O=C(NC1CC1)N1CCO[C@H](c2ccccc2)C1 38936789 GRPQGLFGYXNNAE-ZDUSSCGKSA-N 246.310 1.932 0 40 BDAB COc1cc(OC)cc(N2CCCNCC2)c1 49660547 BNWBWXFWPXNZSW-UHFFFAOYSA-N 236.315 1.504 0 40 BDAB CCCCN1C(=O)c2ccccc2[C@@H]1O 6051058 KIAPEHFVXOBNMV-NSHDSACASA-N 205.257 1.933 0 40 BDAB O=C1CNC(=S)N1Cc1ccccc1Cl 4205514 RQRUVYMHSDEGMN-UHFFFAOYSA-N 240.715 1.557 0 40 BDAB CC(C)=CC(=O)Nc1c(C)nn(C)c1C 72257270 DHJWMYMAPFPGCA-UHFFFAOYSA-N 207.277 1.942 0 40 BDAB CC(C)COC(=O)[C@H](C)NC(=O)C1CCC1 66150491 UZJUULHMFOOLRE-VIFPVBQESA-N 227.304 1.490 0 40 BDAB Cc1ccc(CNCCOCCN(C)C)s1 97101485 CXYBDRXXZQQIER-UHFFFAOYSA-N 242.388 1.724 0 40 BDAB Cc1ccnc(NC(=O)c2cc(C)n(C)n2)c1 27970919 JJXOBDFECJPQFF-UHFFFAOYSA-N 230.271 1.684 0 40 BDAB CC(C)(C)OC(=O)NCc1cccc(CO)n1 21985023 QWFNVAGTSLGOHP-UHFFFAOYSA-N 238.287 1.599 0 40 BDAB Cc1cc(C[C@@H](C)N[C@@H](C)c2cnn(C)c2)[nH]n1 90529428 HCVCJFSESCPAAG-KOLCDFICSA-N 247.346 1.733 0 40 BDAB CCOC(=O)N[C@@H]1CCCN(C(C)C)C1 69420497 KHVVZBSVTGSRKB-SNVBAGLBSA-N 214.309 1.605 0 40 BDAB CC(=O)c1ccccc1N1CCOCC1 8701859 RVFFJQBAEALVMC-UHFFFAOYSA-N 205.257 1.726 0 40 BDAB CC(=O)CSc1nnc2n1CCCCC2 26441938 CJTZWTOYJIREEQ-UHFFFAOYSA-N 225.317 1.686 0 40 BDAB Cc1cc(=O)c(C(=O)N2CC[C@@H](C)C[C@@H]2C)c[nH]1 89568416 BNYNMWWJXOEISO-KOLCDFICSA-N 248.326 1.944 0 40 BDAB N[C@@H]1COc2ccc(OC(F)(F)F)cc21 75882295 ZDVWVQNLYWQEOU-SSDOTTSWSA-N 219.162 1.977 0 40 BDAB Cc1cc(C(=O)NCCc2ccccc2)nn1C 28577094 YPADBJWVJAHTSP-UHFFFAOYSA-N 243.310 1.701 0 40 BDAB CC[C@H](NC(=O)c1ccoc1C)C(=O)O 35409615 RBKUDXBKEUURKW-QMMMGPOBSA-N 211.217 1.181 0 40 BDAB CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)C(=O)O 3846315 PIJZJDNPYOBFDM-KBUNVGBDSA-N 228.244 1.167 0 40 BDAB biogenic O=C(O)[C@@H]1CCCCN1c1ncc(Cl)cn1 72202982 VUNZEPGQKAKOJQ-QMMMGPOBSA-N 241.678 1.574 0 40 BDAB CN[C@H](CO)c1ccc(OC(F)(F)F)cc1 38121252 UNYVLNYMQQMEHA-SECBINFHSA-N 235.205 1.838 0 40 BDAB NC[C@@H]1OC(=O)C(Oc2ccccc2)=C1Cl 35181683 DDATWHOFTFMXER-QMMMGPOBSA-N 239.658 1.400 0 40 BDAB CC(C)N(CC(=O)O)Cc1nccnc1Cl 79435957 IUEDPNOFFVWMPI-UHFFFAOYSA-N 243.694 1.425 0 40 BDAB O=C(O)[C@@H]1CNc2c(ccc(F)c2F)C1 217525054 KZAULURQZSXNSD-LURJTMIESA-N 213.183 1.634 0 40 BDAB O=C(O)c1cccn(CC2CCCC2)c1=O 43593448 IAPBNQOFIWEHHN-UHFFFAOYSA-N 221.256 1.737 0 40 BDAB O=C(O)CSc1ccncc1Cl 86832961 DNRYPXNLFXVCRW-UHFFFAOYSA-N 203.650 1.912 0 40 BDAB CCOc1ccc(C(N)=O)cc1COC 224681095 LQTBBFAHPFPWSE-UHFFFAOYSA-N 209.245 1.331 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1cnn(C)c1N 82697681 GVGMHSQHNYTHRR-MRVPVSSYSA-N 222.292 1.017 0 40 BDAB Cc1cc(C)c(N)c(N2CCOCC2)c1 223777704 KBAKCPATPARRBQ-UHFFFAOYSA-N 206.289 1.722 0 40 BDAB C[C@H](c1nccs1)N1CCC[C@H](O)C1 43220358 JOPMEOYAIBKDPT-BDAKNGLRSA-N 212.318 1.661 0 40 BDAB Cc1ccc([C@H](O)C2(CN)CCOCC2)cc1 85395878 TUWIGJJKEWPAMV-ZDUSSCGKSA-N 235.327 1.784 0 40 BDAB CN(C)[C@H]1CCCN(CC2(C)COC2)CC1 429531332 RIAQFVBCUFZUSM-LBPRGKRZSA-N 226.364 1.439 0 40 BDAB CNC[C@H](C)CNC(=O)c1ccccc1C 95427918 OJEXVUPOLRGWOY-JTQLQIEISA-N 220.316 1.580 0 40 BDAB Cn1cnc([C@H](N)c2ccc(Cl)cc2)n1 95534062 BBTLNUSOCGBFAQ-SECBINFHSA-N 222.679 1.517 0 40 BDAB CS[C@@H](C)CC(=O)Nc1cnccn1 97379932 IVCGMMWWYIYDBB-ZETCQYMHSA-N 211.290 1.557 0 40 BDAB CC(C)c1nc(Br)nn1C 96223424 CBMOSFGMENEJPU-UHFFFAOYSA-N 204.071 1.701 0 40 BDAB CO[C@H](C)CCOC(=O)c1cn(C)nc1C 96442899 LIRPLHAKROTYNI-MRVPVSSYSA-N 226.276 1.310 0 40 BDAB O=C1NC(=O)/C(=C\c2ccc3c(c2)CCCO3)N1 98063982 QYEVFSYMSKDJNS-JXMROGBWSA-N 244.250 1.192 0 40 BDAB CCCS(=O)(=O)NC[C@@H]1CCO[C@H]1C(C)C 96454039 FIMCPGVHWWDVDV-QWRGUYRKSA-N 249.376 1.377 0 40 BDAB Cn1cc2c(n1)[C@H](CNCc1ccoc1)OCC2 96059674 JUDWIJMPNUJCFY-LBPRGKRZSA-N 247.298 1.417 0 40 BDAB COC(=O)[C@@H](C)CS[C@@H](C)c1nnc(C)o1 96406327 BNEPAURLMPPLOA-BQBZGAKWSA-N 244.316 1.981 0 40 BDAB CCS(=O)(=O)[C@H]1C[C@@H]1c1ccc(N)cc1 96510155 ROUFKAJZKFXTDO-MNOVXSKESA-N 225.313 1.559 0 40 BDAB C[C@@]12CN(Cc3ccccc3)C[C@H]1COC2=O 253592115 WYYLGDWDFHKZPL-GXTWGEPZSA-N 231.295 1.682 0 40 BDAB CC[C@@H](C)n1nccc1CNCCCOC 256050767 GKSDFMKBLPZCHK-LLVKDONJSA-N 225.336 1.980 0 40 BDAB C[C@H]1Cc2nc(Br)sc2CN1 265540547 DTIKEBYHANMUCT-BYPYZUCNSA-N 233.134 1.940 0 40 BDAB C[C@H](C1CC1)N(C1CC1)[C@H]1CNCC[C@]1(C)O 685936120 FYAXTXJNIYAOCQ-SWHYSGLUSA-N 238.375 1.362 0 40 BDAB Cc1cccc2c1C(=O)N[C@H](c1[nH]cnc1C)N2 72302520 UGHOJGRNONKRMC-GFCCVEGCSA-N 242.282 1.881 0 40 BDAB NC(=O)c1cccc([C@@H]2CCCNC2)c1 38539360 GXQKGPXAUSBDLY-LLVKDONJSA-N 204.273 1.253 0 40 BDAB Cc1cc(N2CCCOCC2)n2nccc2n1 1565522039 OMJUKBTXOYLCBM-UHFFFAOYSA-N 232.287 1.264 0 40 BDAB O=C(O)c1cnc(COc2ccc(F)cc2)nc1 58042396 VGZYYLUZPXXDJF-UHFFFAOYSA-N 248.213 1.893 0 40 BDAB Oc1n[nH]c2cc(Br)cnc12 95920154 MIFTYBBNDAPJGT-UHFFFAOYSA-N 214.022 1.426 0 40 BDAB in-vitro CCNCCNC(=O)CCc1ccc(F)cc1 95971588 NCPOAIWALRGTNE-UHFFFAOYSA-N 238.306 1.484 0 40 BDAB CC[C@H](C)[C@@H](N)C(=O)N1CCC[C@@H](C)C1 19479146 QYFKHMNKZMJIHM-OUAUKWLOSA-N 212.337 1.618 0 40 BDAB CC(C)(C)NC(=O)Cn1cnc2ccccc21 5199033 BGVCBFODGIWKCB-UHFFFAOYSA-N 231.299 1.951 0 40 BDAB CC(C)COC[C@@H](O)CN1CCCCC1 5380639 WYGFPFCWKUDPQY-LBPRGKRZSA-N 215.337 1.506 0 40 BDAB Cc1n[nH]c2c1C[C@@H](c1ccccc1)NC2=O 5387022 LRUYSIACZJWIAG-NSHDSACASA-N 227.267 1.745 0 40 BDAB CCOCCc1c(O)nc(SCC)[nH]c1=O 13571029 CMNCZGYDMIOMHI-UHFFFAOYSA-N 244.316 1.167 0 40 BDAB CCN(C[C@@H]1SC(=N)NC1=O)c1ccccc1 16678679 JGGPEFRJJZTAEE-JTQLQIEISA-N 249.339 1.679 0 40 BDAB CCc1ccc([C@H](C(=O)O)N2CCOCC2)cc1 16872939 SKOLPOJAXYMPEZ-CYBMUJFWSA-N 249.310 1.707 0 40 BDAB CN(C)NC(C)(C)C(=O)c1ccccc1 19167213 NVHVBJVFDFZCGU-UHFFFAOYSA-N 206.289 1.714 0 40 BDAB Nc1n[nH]c2nc([C@@H]3CCCCN3)ccc12 19695517 KMKAFWCFIQMFMT-QMMMGPOBSA-N 217.276 1.355 0 40 BDAB Cc1ncc(C(=O)NC[C@H]2CCCO2)c(C)n1 19936929 MXNUQBIHVSVTOI-SNVBAGLBSA-N 235.287 1.002 0 40 BDAB C[C@]1(C(=O)O)CCN(Cc2ccccc2)C1 4203359 MSUXGUJKSWGNTC-ZDUSSCGKSA-N 219.284 1.983 0 40 BDAB CC(=O)N1CCC[C@@H](Oc2cc(C)nc(C)n2)C1 575606270 UCIWYLBFVGSRIX-GFCCVEGCSA-N 249.314 1.483 0 40 BDAB C[C@H](NC(N)=O)C(=O)Nc1cccc(Cl)c1 25378332 XGGZYEPDWIJHMF-LURJTMIESA-N 241.678 1.335 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CCCN)C1 44280434 QHFDBFBPGIHVQR-JTQLQIEISA-N 228.336 1.982 0 40 BDAB CCOC(=O)c1cc(=O)[nH]c2cc(N)ccc12 17046687 CDUDUCSKAXXQJC-UHFFFAOYSA-N 232.239 1.287 0 40 BDAB CCOC(=O)NCCC(=O)N1CCC[C@H](C)C1 40088171 NXPPZWKIODGXLH-JTQLQIEISA-N 242.319 1.381 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C(=O)NC1=O 209678 UUEYJVVSENENAP-SECBINFHSA-N 218.256 1.375 0 40 BDAB O=C(NCCNc1cnccn1)c1ccccc1 32818966 IMJBRUVFIUNXGS-UHFFFAOYSA-N 242.282 1.319 0 40 BDAB COc1ccccc1[C@@H](CC(=O)O)C(=O)O 41243876 HKZGQIHZFKTWPN-MRVPVSSYSA-N 224.212 1.338 0 40 BDAB in-vitro O[C@@H](Cc1ccc(F)cc1)[C@H]1CCCNC1 41242407 QEMFQKAVIRRLIK-AAEUAGOBSA-N 223.291 1.729 0 40 BDAB CC(C)(CO)NC[C@@H](O)c1ccccc1 4237 PVOOBRUZWPQOER-LLVKDONJSA-N 209.289 1.081 0 40 BDAB in-man O=C(O)[C@H]1CS[C@@H](c2cccc(O)c2)N1 53465 FJKZSYINEIIGCM-BDAKNGLRSA-N 225.269 1.180 0 40 BDAB COc1cccc(CC(=O)Nc2cc(C)n[nH]2)c1 47555602 TYGFOCKCKCPARO-UHFFFAOYSA-N 245.282 1.908 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H](CO)C1 71289204 VZZBOERLWPQMCJ-IUCAKERBSA-N 215.293 1.672 0 40 BDAB Cn1ncc(-c2nc3ccccc3[nH]2)c1N 9156375 UOKZBKZOSOVCSP-UHFFFAOYSA-N 213.244 1.546 0 40 BDAB in-vitro Cc1cc2[nH]ncc2c(=O)n1Cc1ccco1 61718754 WUKMOKGXADRSIM-UHFFFAOYSA-N 229.239 1.674 0 40 BDAB O=C1NNCc2c1sc1ccccc21 1701059 LSRVVOXSZVGPEC-UHFFFAOYSA-N 204.254 1.649 0 40 BDAB CCC[C@@H](C)C1C(=O)N(C)C(=O)N(C)C1=O 1716687 XOADURCWFNUIPK-SSDOTTSWSA-N 226.276 1.089 0 40 BDAB Cn1c(S)nc2nc(S)nc(S)c21 2167222 XLLOINWXELPEGA-UHFFFAOYSA-N 230.343 1.229 0 40 BDAB Cn1c(-c2nonc2N)nc2c(F)cccc21 55163427 ZMOMAPCUGYRYML-UHFFFAOYSA-N 233.206 1.345 0 40 BDAB CO[C@](C(N)=O)(c1ccccc1)C(F)(F)F 3948601 SETXOSHLSVQYMC-VIFPVBQESA-N 233.189 1.576 0 40 BDAB O=c1sc2ccccc2c(=O)n1C1CC1 4091655 NNLAZTPVWUVGCV-UHFFFAOYSA-N 219.265 1.758 0 40 BDAB CCOc1cc(CO)ccc1OCC(=O)OC 8727894 CZXJEAKXPDBLIY-UHFFFAOYSA-N 240.255 1.129 0 40 BDAB CN(C(=O)/C=C\C(=O)O)C1CCCCC1 100258521 IRBGCRGCLJXWBN-FPLPWBNLSA-N 211.261 1.418 0 40 BDAB CN(C)C(=O)c1cccc(N2CCCC2=O)c1 59843379 ORCAZUGKSXSZQX-UHFFFAOYSA-N 232.283 1.515 0 40 BDAB CCn1cnnc1S[C@@H]1C[C@@H](C)OC1=O 58173263 LOPDBEJLKCXESI-RNFRBKRXSA-N 227.289 1.094 0 40 BDAB CCN(CC)CCNCc1cccn1C 20310585 OOKGYIQEWXXCOT-UHFFFAOYSA-N 209.337 1.457 0 40 BDAB COc1ccc(N)cc1N1CCCCC1=O 11920104 ICONSLWIKCFACJ-UHFFFAOYSA-N 220.272 1.794 0 40 BDAB in-vitro O=C(O)COc1ccc2cccnc2c1 57346887 BGQSPBWBXCNOMO-UHFFFAOYSA-N 203.197 1.698 0 40 BDAB O=C(O)[C@]12C[C@@H]3C[C@@H](C1)[C@H]2C=C3P(=O)(O)O 102922556 SXBBKMOVSMMCCS-DOACCVQLSA-N 244.183 1.179 0 40 BDAB Cc1noc(C)c1CN1C[C@@H]2C[C@H](CN2)C1 107465570 ZCGUHQAZUPLLCH-MNOVXSKESA-N 221.304 1.085 0 40 BDAB O=C(O)c1cc2c(O)nc(C(F)(F)F)nc2o1 12769584 GCZFGQQEDQWFIM-UHFFFAOYSA-N 248.116 1.645 0 40 BDAB COC(=O)C[C@@H](C)n1cc(Br)cn1 38054192 NVDATDCAPHMJGX-ZCFIWIBFSA-N 247.092 1.770 0 40 BDAB in-vitro Cc1ccc(F)cc1C(=O)N1CCC(N)CC1 62664100 CDKGVVNHSHGIMI-UHFFFAOYSA-N 236.290 1.697 0 40 BDAB Cn1cc(-c2nc3ccc(F)cc3c(=O)[nH]2)cn1 48623181 LISOMSOBJCUPPN-UHFFFAOYSA-N 244.229 1.463 0 40 BDAB O=C(NC1CCCCCCC1)c1cnn[nH]1 48889157 IQKSXDHAZKKXFM-UHFFFAOYSA-N 222.292 1.647 0 40 BDAB N[C@@H](CC(=O)O)c1cnn(-c2ccccc2)c1 19504931 RYXQRSVUKGBSIN-NSHDSACASA-N 231.255 1.347 0 40 BDAB in-vitro CCN(CC)CCCNc1ncnc2[nH]ncc12 4353491 MXWGIFBGHHCAHW-UHFFFAOYSA-N 248.334 1.497 0 40 BDAB C[C@H](OC(=O)CCNC(=O)C1CCC1)C1CC1 71803618 FZNXVBZINFANOF-VIFPVBQESA-N 239.315 1.635 0 40 BDAB CC[C@@H](C)NC(=O)N1CCC[C@@H](CCO)C1 71920280 OYTLFJKUWQXWSS-MNOVXSKESA-N 228.336 1.589 0 40 BDAB Cc1cc(F)cc2c(OCC(N)=O)ccnc12 64874788 VJYSKSMOMKYZAE-UHFFFAOYSA-N 234.230 1.546 0 40 BDAB CC1=Nn2c(nnc2-c2cccnc2)SC1 8400912 ORARHYIJKLMNRL-UHFFFAOYSA-N 231.284 1.670 0 40 BDAB CCN(CC)C(=O)c1ccc(Cl)nn1 8699977 FXXLBRDLPLVLAH-UHFFFAOYSA-N 213.668 1.612 0 40 BDAB COC(=O)c1cc(OC)c(OC(F)F)cc1N 8726049 QBMXDZDSUDIBEP-UHFFFAOYSA-N 247.197 1.665 0 40 BDAB Cc1ccc(NC(=O)C[C@@H]2CNCCO2)c(C)n1 94665921 BHXYRASQQBMSSY-LLVKDONJSA-N 249.314 1.015 0 40 BDAB CSc1ncc(CNCCCCCO)cn1 62717259 LRAVGPBJRGAJMG-UHFFFAOYSA-N 241.360 1.451 0 40 BDAB CC[S@](=O)CC(=O)N(CC(C)C)C1CC1 97016088 YQAGXOUIGUQYSE-OAHLLOKOSA-N 231.361 1.402 0 40 BDAB NC(=O)Nc1ncn(C2CCCCC2)n1 95939259 MINQDUFGLIJMRJ-UHFFFAOYSA-N 209.253 1.274 0 40 BDAB C[C@@H](C(=O)O)n1nccc1Br 408715173 UIZAKWKPGQYOIJ-BYPYZUCNSA-N 219.038 1.291 0 40 BDAB N[C@@H]1CCCN(Cc2ccccc2)CC1 4202943 AWOBBFYDHSJOIL-CYBMUJFWSA-N 204.317 2.000 0 40 BDAB CCn1nccc1CNC(=O)c1ccoc1C 28219399 DFGDSIAWNODHNE-UHFFFAOYSA-N 233.271 1.734 0 40 BDAB CCCNC(=O)NCCCN1CCC(C)CC1 61743374 VSBJXFKUGAUOGO-UHFFFAOYSA-N 241.379 1.818 0 40 BDAB O[C@@H]1CCN(Cc2ccccc2Cl)C1 38538679 PXEJSKHLNKPJTA-SNVBAGLBSA-N 211.692 1.907 0 40 BDAB COc1ccc(NC(=O)[C@@H]2C[C@H]2C)cn1 17296603 RKRNVYQFCSFNGN-VXNVDRBHSA-N 206.245 1.685 0 40 BDAB O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCN31 31460486 NBGOALXYAZVRPS-FOGDFJRCSA-N 203.241 1.015 0 40 BDAB biogenic,in-vitro CN(CCO)[C@@H]1CCN(Cc2ccccc2)C1 79393483 MTRQJONYPRIQNA-CQSZACIVSA-N 234.343 1.185 0 40 BDAB Cc1cnc(C(=O)N(C)C2CCCC2)cn1 32845565 CAKYRFDFWAOMKR-UHFFFAOYSA-N 219.288 1.800 0 40 BDAB CCOC(=O)c1ncc(N)cc1Cl 71791155 UMRAOWMLHPGXOL-UHFFFAOYSA-N 200.625 1.494 0 40 BDAB O=C1NCC[C@@H](Cc2ccccc2)[C@@H]1F 35572100 CUPUEPQAZUIWQA-QWRGUYRKSA-N 207.248 1.703 0 40 BDAB c1ccc(CCOC[C@@H]2CCCN2)cc1 31840170 VPSQQUJHJAGFIF-ZDUSSCGKSA-N 205.301 1.998 0 40 BDAB Brc1nnnn1Cc1ccccc1 34586882 JEUFVIDEBOFLAA-UHFFFAOYSA-N 239.076 1.484 0 40 BDAB Cc1ccn(C)c(=O)c1Br 39651053 PLDLJGMZMWYOFE-UHFFFAOYSA-N 202.051 1.456 0 40 BDAB CCCN[C@@H](C)C(=O)c1ccc2c(c1)OCO2 213999023 YFVKHKCZBSGZPE-VIFPVBQESA-N 235.283 1.986 0 40 BDAB in-vitro CN1CC[C@H](N)[C@H](Cc2ccccc2)C1 74204493 DPPPALZSPFEMNV-OLZOCXBDSA-N 204.317 1.508 0 40 BDAB CNc1ncccc1[C@H]1CCCN1C(C)=O 72212529 TWVTXIYPAFBYND-LLVKDONJSA-N 219.288 1.807 0 40 BDAB Cc1cc(O)cc([C@@H]2CCCN(C)C2)n1 72381209 DXCJWFDNSCCFCK-SNVBAGLBSA-N 206.289 1.905 0 40 BDAB CSc1nccc(N2CCCC[C@H]2CN)n1 72203124 KDVYKRBHRDKKOK-VIFPVBQESA-N 238.360 1.516 0 40 BDAB CCCn1cc(CNCCOC)c(C)n1 70631440 RHFMBBBPWKQKLQ-UHFFFAOYSA-N 211.309 1.338 0 40 BDAB CCCn1cc(NC(=O)C2CCC2)ccc1=O 47185559 WOQGVPGICCYILM-UHFFFAOYSA-N 234.299 1.997 0 40 BDAB COCCn1c(CO)nc2cc(Cl)ccc21 40404616 SBDOWOGRTWXCIF-UHFFFAOYSA-N 240.690 1.828 0 40 BDAB NNCCc1cccc(OC(F)(F)F)c1 199542492 XUCOBUJDEDQNKQ-UHFFFAOYSA-N 220.194 1.591 0 40 BDAB Cc1nc(C)c(C(=O)N2CCSC2)o1 96444610 JCRURGQRQBSLGV-UHFFFAOYSA-N 212.274 1.438 0 40 BDAB CS(=O)(=O)N(C[C@@H]1CCCO1)C1CCCC1 98013677 LUXXUUGTODYVHQ-NSHDSACASA-N 247.360 1.370 0 40 BDAB CCC(=O)NC[C@H]1COC2(CCC(C)CC2)O1 95991675 PMKNGPSWXGVEEI-AKJDGMEZSA-N 241.331 1.834 0 40 BDAB CC(C)Nc1nc2c(c(N(C)C)n1)CNCC2 96254057 QYLXHDIHPNTPBB-UHFFFAOYSA-N 235.335 1.009 0 40 BDAB Oc1n[nH]c2c1[C@@H](c1ccc(F)cc1)CN2 96517569 JUYHUJVIPVKIOR-MRVPVSSYSA-N 219.219 1.812 0 40 BDAB CN1CCN(Cc2cc(F)ccc2S)CC1 95738814 JPMVQTQPIOQNER-UHFFFAOYSA-N 240.347 1.862 0 40 BDAB CC(=O)N1CCC2(CN(CC3CCCC3)C2)C1 96202637 HJAMKWIYRHMGTI-UHFFFAOYSA-N 236.359 1.731 0 40 BDAB CCOCCCNCc1c(C)cnn1CC 256051496 JJSPNHFKYVIRCB-UHFFFAOYSA-N 225.336 1.728 0 40 BDAB Cc1cc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2)cs1 638993566 AUYQJKFXODJBQR-QNSHHTMESA-N 222.313 1.745 0 40 BDAB CN(C)c1ccc([C@H]2CNC[C@H]2CO)cc1 396806277 FWCOBNPVVOGNSG-WCQYABFASA-N 220.316 1.048 0 40 BDAB O=C(C1CSC1)N1CCn2cccc2C1 928960002 ORLCIOXMJRSDOS-UHFFFAOYSA-N 222.313 1.193 0 40 BDAB c1n[nH]c(-c2noc(CC3CCCC3)n2)n1 61844424 ZMXCYSLOIMVVDW-UHFFFAOYSA-N 219.248 1.587 0 40 BDAB COC(=O)c1cccc(N2CCNC2=O)c1C 76858035 BJSQNWCMSYBQMF-UHFFFAOYSA-N 234.255 1.311 0 40 BDAB O=C(Nc1nccnc1F)C(F)(F)Cl 91252471 ZYYWMOFHBWQLTP-UHFFFAOYSA-N 225.557 1.386 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)CCc1nccs1 97234169 IWQXRVCBKMVVBO-JTQLQIEISA-N 241.360 1.127 0 40 BDAB CSCC(=O)Nc1cccc(C(N)=O)c1 9457078 IFPVZBSRFMDWEO-UHFFFAOYSA-N 224.285 1.087 0 40 BDAB c1cnn(C2CN(c3nc(C4CC4)ns3)C2)n1 1889077151 BROYPMUFEHBWFN-UHFFFAOYSA-N 248.315 1.068 0 40 BDAB NNc1nc(F)c(F)c(Br)c1F 16159835 QEKOTXHCHASOFR-UHFFFAOYSA-N 241.998 1.547 0 40 BDAB NC(=S)c1ccc(N2CCCC2)nc1 19425518 YXWCEKIIMQJCMD-UHFFFAOYSA-N 207.302 1.316 0 40 BDAB in-vitro N[C@]12C[C@@H]1CN(C(=O)c1cccc(Cl)c1)C2 107746424 DCBIGQXRIMBFOX-SKDRFNHKSA-N 236.702 1.513 0 40 BDAB CCCNC(=O)C(=O)Nc1cc(C)cc(C)c1 5184002 SINYODGJHJOJDP-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB CC(C)NC(=S)Nc1ccccc1N 5498889 PENXVWYWEJYDQR-UHFFFAOYSA-N 209.318 1.964 0 40 BDAB CC(=O)Nc1ccccc1OC[C@H](C)O 5721674 MTKWFKYMRLGRPC-QMMMGPOBSA-N 209.245 1.405 0 40 BDAB O=C1COc2cc(C(=O)N3CCCC3)ccc2N1 12976854 KVLPERSYVLNNEU-UHFFFAOYSA-N 246.266 1.254 0 40 BDAB COCCCNC(=S)Nc1nccc(C)n1 13786260 GKANZPLIYQLTKU-UHFFFAOYSA-N 240.332 1.108 0 40 BDAB O=C(Oc1ccc[nH]c1=O)c1ccccc1 17062607 YHOOZYZKYLVEFX-UHFFFAOYSA-N 215.208 1.594 0 40 BDAB COc1ccc(C)cc1NC(=O)[C@H]1CCC(=O)N1 67848913 KCOYMCCJVNDBNS-SECBINFHSA-N 248.282 1.221 0 40 BDAB COc1ccc(Cl)cc1N1C=NNC(=O)C1 59606981 CJUFGQHTNBLKPS-UHFFFAOYSA-N 239.662 1.228 0 40 BDAB CCn1ccc2c(cnc3ccnn32)c1=O 40387499 WXJVNZXIJGRKSE-UHFFFAOYSA-N 214.228 1.064 0 40 BDAB COc1cc(CNC(=O)C=C(C)C)ccn1 40490299 GETPKJOKNOGASS-UHFFFAOYSA-N 220.272 1.673 0 40 BDAB Cc1cc(C(=O)NCCN2CCCCC2)on1 40534240 MABMYGPPKXAELB-UHFFFAOYSA-N 237.303 1.199 0 40 BDAB O=C(O)[C@@H]1CSCN1C(=O)c1ccccc1 250159 GIVFXJOSWHOVIQ-VIFPVBQESA-N 237.280 1.286 0 40 BDAB in-vitro CNC(=O)c1cc(-c2ccc(C)s2)[nH]n1 32795409 PCLFROQOOPDIII-UHFFFAOYSA-N 221.285 1.806 0 40 BDAB Cc1ccc2c(n1)sc1c(=O)[nH]cnc12 335581 GDMPYBFFQIZIHQ-UHFFFAOYSA-N 217.253 1.841 0 40 BDAB NC(=O)c1nc(Cc2c[nH]c3ccccc23)no1 12409569 QVYHCZZPEPAUQG-UHFFFAOYSA-N 242.238 1.241 0 40 BDAB CNC[C@H](O)Cn1ccc2ccccc21 818949 CYFIXMHPZSFQFE-NSHDSACASA-N 204.273 1.222 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@H]2C1 79033814 WHVRANRQYMSGMH-QWRGUYRKSA-N 240.347 1.995 0 40 BDAB COCCCOC(=O)COc1ccccc1 1685811 RMGDRZRIKNHTGF-UHFFFAOYSA-N 224.256 1.645 0 40 BDAB COc1ccc(-c2cc(CNC(C)=O)on2)cc1 1393801 JQPAKEIKNZCSHR-UHFFFAOYSA-N 246.266 1.986 0 40 BDAB CC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 4202391 FSJLWUIYXZXJIA-OLZOCXBDSA-N 247.294 1.408 0 40 BDAB Cc1[nH]c(N)nc(=S)c1CCC(=O)O 4974451 JJOFZKIXHUDVKL-UHFFFAOYSA-N 213.262 1.047 0 40 BDAB in-vitro Cn1nnnc1SC(=O)Cc1ccccc1 6219267 KMAGWZVYBNKFRL-UHFFFAOYSA-N 234.284 1.072 0 40 BDAB CCNC(=O)[C@@H](C)OC(=O)c1cc(C)cc(C)c1 6987563 WUMVVYIZBBCKJC-LLVKDONJSA-N 249.310 1.985 0 40 BDAB Clc1ccccc1CNn1cnnc1 7601170 RSPXBKYPDZLLIE-UHFFFAOYSA-N 208.652 1.675 0 40 BDAB CCOc1cc(CNc2nn[nH]n2)ccc1OC 8254369 XQHDNYHLGGVMTK-UHFFFAOYSA-N 249.274 1.219 0 40 BDAB O=C(C1CC1)N(Cc1ccccn1)C1CC1 35775836 DUGGPMZQCGGFMW-UHFFFAOYSA-N 216.284 1.983 0 40 BDAB CONC(=O)COc1ccc(Cl)cc1C 2004439 ASRSBXRMOCLKQC-UHFFFAOYSA-N 229.663 1.705 0 40 BDAB C[C@@H]1[C@@H]2CNC[C@H](C2)CN1C(=O)OC(C)(C)C 103710888 CSHNBDVNMQPTLV-VWYCJHECSA-N 240.347 1.851 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](N)C1 108275366 KAUUUTDOHYYFTF-BDAKNGLRSA-N 214.309 1.733 0 40 BDAB Cc1nnc(NC(=O)[C@@H](C)n2cccn2)s1 28276132 BIUJCFYOHUEPPR-ZCFIWIBFSA-N 237.288 1.243 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@@](C)([C@H](O)C1)C2(C)C 106822403 UZTVZAOJYMTJTR-JIMOISOXSA-N 225.332 1.652 0 40 BDAB Nc1ccc2c(c1)CCC(=O)N2CC(F)F 37755967 DAIDXOQCCJTAAG-UHFFFAOYSA-N 226.226 1.813 0 40 BDAB in-vitro CC(C)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)C31CC1 100931390 SBUPRJCPIBHZOI-XWLWVQCSSA-N 231.295 1.592 0 40 BDAB Cc1c(Cl)cnn1CCCC(=O)O 20314484 PHXNTSZWLWSBBK-UHFFFAOYSA-N 202.641 1.710 0 40 BDAB C[C@@H]1C[C@@H](Sc2cccc[n+]2[O-])C(=O)O1 48393414 WHEPJATUSDGIML-HTQZYQBOSA-N 225.269 1.116 0 40 BDAB Cc1n[nH]cc1CNCC[C@@H]1CCCO1 38096169 XIVFRUFGNMLHEQ-NSHDSACASA-N 209.293 1.377 0 40 BDAB O=C(NCc1ccccc1)c1ccc(=O)[nH]c1 12928832 XGPIFUINJCGSMZ-UHFFFAOYSA-N 228.251 1.305 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccc(C)c(C)c1 13011528 HWTWTHJGBZVOSD-SNVBAGLBSA-N 234.299 1.767 0 40 BDAB Nc1ccc(-c2ccc3nncn3n2)cc1 38478052 ZHCNCLMBCNJQOC-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB N=c1oc2ccc(Cl)cc2cc1C(N)=O 4069910 CEYNZSGQXWUTGS-UHFFFAOYSA-N 222.631 1.665 0 40 BDAB C[C@H]1CO[C@H](C)CN1C(=O)c1cscn1 62658820 DXFLUENOVSRUSW-JGVFFNPUSA-N 226.301 1.393 0 40 BDAB O=C(O)CCc1nc(-c2ccsc2)no1 4218395 VOHGDZLOSDQUFU-UHFFFAOYSA-N 224.241 1.815 0 40 BDAB in-vitro O=C(O)C[C@@H](CNC(=O)C1CC1)c1ccccc1 62702186 JCSQXHRKFAULGG-LBPRGKRZSA-N 247.294 1.771 0 40 BDAB O=C(c1ccccc1F)N1CCC(O)CC1 19780638 NWXSCKZCQOUNED-UHFFFAOYSA-N 223.247 1.423 0 40 BDAB in-vitro O=C(O)[C@H]1CCCN(c2nc3ncccc3o2)C1 14987605 FMXXHFFIISQPOF-QMMMGPOBSA-N 247.254 1.524 0 40 BDAB CCN(CC)C(=O)C(=O)NC1CCCCCC1 170390513 NJJAUZRGUQUVAI-UHFFFAOYSA-N 240.347 1.694 0 40 BDAB C[C@H](NC(=O)Nc1cccc(F)c1)C(=O)O 19978810 OUUNJDTVEPHVNF-LURJTMIESA-N 226.207 1.420 0 40 BDAB COC(=O)c1ccc2c(c1)CNCCC2 96515742 JUGDBGPNWMSSRX-UHFFFAOYSA-N 205.257 1.509 0 40 BDAB C[C@@]1(c2ccccc2)CN(C(=O)CCN)CCO1 83889197 LOAVLOSESFJZKX-AWEZNQCLSA-N 248.326 1.109 0 40 BDAB CCn1cc(C(=O)OC[C@]2(C)CCCO2)cn1 83843398 AXEDOLISJDNVKP-LBPRGKRZSA-N 238.287 1.629 0 40 BDAB COc1cccc2cc(C(=O)N[C@H](C)CO)oc12 97256876 GUCBOTUCDJXMSI-MRVPVSSYSA-N 249.266 1.552 0 40 BDAB CC1(O)CN(C(=O)Nc2ccccc2F)C1 84353701 YJHATYGJWAHXQQ-UHFFFAOYSA-N 224.235 1.424 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2cc(C)on2)c1 69659205 CFFGGRLXEBHOKL-SNVBAGLBSA-N 234.303 1.666 0 40 BDAB COc1cccc(NCC2CCNCC2)n1 82458476 LHQILQSWKFAWKH-UHFFFAOYSA-N 221.304 1.502 0 40 BDAB CN(Cc1ccccn1)c1cncc(N)n1 82687814 VJOITHJJPWKYAB-UHFFFAOYSA-N 215.260 1.090 0 40 BDAB CCn1cc(C(=O)O)c(C(F)(F)F)n1 74178306 UGXKLEYJWXQPHC-UHFFFAOYSA-N 208.139 1.620 0 40 BDAB in-vitro COc1ncnc2c1c(Br)cn2C 76818160 IKFLTSHIUZFYDM-UHFFFAOYSA-N 242.076 1.739 0 40 BDAB O=C(c1cccs1)N1C[C@H]2C[C@H]1CO2 307589185 ZSFYVIFOAFFCMQ-JGVFFNPUSA-N 209.270 1.361 0 40 BDAB FC(F)(F)c1ncc2nccnc2n1 26506863 QJZIMDOYZHTKJQ-UHFFFAOYSA-N 200.123 1.439 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCO2)c(N)c1 20157229 YNCNHTFTFOEPPA-NSHDSACASA-N 236.271 1.395 0 40 BDAB CCN(CC)c1ccc(CCO)c(C)n1 72224317 NVDZZYAHDHGKIN-UHFFFAOYSA-N 208.305 1.771 0 40 BDAB O=C(C[C@@H]1CCCN1)NCC1(C2CC2)CC1 125465472 CKFIWAGRXYSCCD-NSHDSACASA-N 222.332 1.435 0 40 BDAB NCCCN1CCO[C@@H](c2ccccc2)C1 34936162 XBVJKHBMRMYZDU-CYBMUJFWSA-N 220.316 1.409 0 40 BDAB CC(=O)N1CCC[C@H](c2nc(C)no2)C1 72348471 JOUGKCHROGLCER-VIFPVBQESA-N 209.249 1.104 0 40 BDAB CCC[C@@H](N)CN(C)C1CCN(C)CC1 36873563 SAUZLKOYTUYNMK-LLVKDONJSA-N 213.369 1.140 0 40 BDAB Cc1cccc(C(=O)N2CC[C@@](C)(C(=O)O)C2)n1 62912757 GXOXPFDWDWEGIQ-CYBMUJFWSA-N 248.282 1.327 0 40 BDAB O[C@H]1CCN(Cc2cccc(Cl)c2)C1 38538829 DOZVNOAPUMMXOY-NSHDSACASA-N 211.692 1.907 0 40 BDAB COC(=O)[C@@H]1NC(=O)[C@@]2(C)CC[C@@H]1C2(C)C 216527960 MSBDSSNIFTVKTO-JOAULVNJSA-N 225.288 1.100 0 40 BDAB CN1CCc2sc(CC(=O)O)cc2C1 82373327 INXIEVNGMWLCOE-UHFFFAOYSA-N 211.286 1.363 0 40 BDAB CC(C)NS(=O)(=O)c1cc(CO)ccc1F 84151861 RYCQKOLIHXQXER-UHFFFAOYSA-N 247.291 1.005 0 40 BDAB COC(=O)c1ccnc(OC)c1Br 47202548 DGOSQZNXHGSLCS-UHFFFAOYSA-N 246.060 1.639 0 40 BDAB O=C(O)c1cncc(OCC2CCC2)c1 83837939 LQBIWCRYCSZYGQ-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB Fc1cccc(-n2cnnc2C2CCNCC2)c1 82552807 ZRVVGCIQDAGQDQ-UHFFFAOYSA-N 246.289 1.873 0 40 BDAB CCOC(=O)c1ccc(NCCOC)c(N)c1 41079786 PVZOGMQQRGQIIR-UHFFFAOYSA-N 238.287 1.504 0 40 BDAB O=C1C[C@@H](C(F)(F)F)C[C@H]2OCC[C@@H]12 225605643 XGJAFURAFKOOSW-GKROBHDKSA-N 208.179 1.933 0 40 BDAB CCn1cc(NC(=O)NC[C@@H]2CCCO2)cn1 48954147 GVCYSKCULQWRDQ-JTQLQIEISA-N 238.291 1.204 0 40 BDAB Cc1cc(N)cc(I)c1N 226289276 YOLSAPHLUULMSY-UHFFFAOYSA-N 248.067 1.764 0 40 BDAB CCn1nc(C)cc1[C@@H](O)C1(CN)CCC1 85395992 VSEWQUFXCZRUTH-LLVKDONJSA-N 223.320 1.374 0 40 BDAB O=c1[nH]cnc2c1[C@@H](c1ccccc1)CN2 96517539 OJSFVBWGFCMEOY-SECBINFHSA-N 213.240 1.327 0 40 BDAB Nc1c(CO)cccc1OC(F)(F)F 238668805 YORYBSXJPDVCSN-UHFFFAOYSA-N 207.151 1.660 0 40 BDAB CC[C@H]([C@@H](O)C(C)(C)C)S(C)(=O)=O 96519519 OHZYXWAUGXOAQE-HTQZYQBOSA-N 208.323 1.217 0 40 BDAB O=C(Cc1ccccc1)N1CCC2(CC1)COC2 96051221 VBJURTWJYXKWLB-UHFFFAOYSA-N 245.322 1.868 0 40 BDAB COC(=O)C(=O)c1ccccc1OC(C)C 95729592 AGNQBTSXNWOCOA-UHFFFAOYSA-N 222.240 1.830 0 40 BDAB COCC(=O)NC[C@H](C)Oc1ccc(F)cc1 96431495 JUXXKVMTHNIWRT-VIFPVBQESA-N 241.262 1.356 0 40 BDAB CNC(=O)CCOC(=O)c1ccc(F)c(C)c1 96452540 IJCUVDZRYGTJHI-UHFFFAOYSA-N 239.246 1.427 0 40 BDAB O=C([C@H]1CCCO1)N1CCOC2(CCCC2)C1 95422738 XSPMYLMCRGFLDA-LLVKDONJSA-N 239.315 1.337 0 40 BDAB O=C(c1cccnc1Cl)N1CC[C@@H]2O[C@H]2C1 242722982 YAOQQRYRUITMHC-IUCAKERBSA-N 238.674 1.348 0 40 BDAB CO[C@@H]1C[C@H]2C[C@H]1CN2Cc1cnn(C)c1 248111923 HOZZMEPEAFRJGZ-QJPTWQEYSA-N 221.304 1.029 0 40 BDAB COC(=O)c1ccc(OC)c(F)c1F 75914921 ZFVVAHZRHQXXGX-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB C[C@@H]1OC(=O)C[C@H]1C(=O)c1ccccc1 196709032 VIPSLPMDEOPEDM-WCBMZHEXSA-N 204.225 1.821 0 40 BDAB in-vitro CN(Cc1ccc(F)cc1F)[C@@H]1COC[C@@H]1O 708596638 XQLCKDMTWVGPFB-NEPJUHHUSA-N 243.253 1.156 0 40 BDAB Cc1ccc(-n2ncc3c(N)ncnc32)cc1 1672924 HMFJTCIVXMZQIC-UHFFFAOYSA-N 225.255 1.706 0 40 BDAB COc1ccc([C@H](O)C(F)(F)F)cn1 118862913 RKHREJWJXJDYDO-ZETCQYMHSA-N 207.151 1.686 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)NCC2(F)F 238144796 OHJHKKOOLVUVDG-UHFFFAOYSA-N 234.246 1.214 0 40 BDAB CCOC(=O)[C@@H]1CCc2ccccc2O1 21298752 PSOZUQKKUGXCEN-NSHDSACASA-N 206.241 1.943 0 40 BDAB in-vitro CC(C)N1CCO[C@](CO)(Cc2ccccc2)C1 1615190666 BJFXCSLUTTUAQL-OAHLLOKOSA-N 249.354 1.701 0 40 BDAB CCn1cc([C@H]2CCCN2CCC(=O)O)cn1 12398701 OIWCOOKKWMJVOZ-LLVKDONJSA-N 237.303 1.515 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(-n2cccn2)nc1 12545849 IDPABVYRTNNWRU-KOLCDFICSA-N 242.282 1.862 0 40 BDAB Cc1cc2nnn(C[C@@H](C)N)c2cc1C 13566336 BQBHZUGTYDTDOB-SECBINFHSA-N 204.277 1.395 0 40 BDAB COC(=O)c1cccc(OC[C@H]2CCCNC2)c1 14631212 SOWKIGYTDMMYMG-NSHDSACASA-N 249.310 1.852 0 40 BDAB Nc1cc(N2CCCCC2=O)ccc1F 19415726 LIRLWMJNYQBGIB-UHFFFAOYSA-N 208.236 1.925 0 40 BDAB CCN[C@@H]1CN(C(C)=O)C2(CCCCC2)C1 205701903 YYHFSOARHFEWDW-LBPRGKRZSA-N 224.348 1.920 0 40 BDAB FC(F)(F)CNc1nnc(S)s1 20581738 CCXVNUIBDLAADX-UHFFFAOYSA-N 215.225 1.801 0 40 BDAB in-vitro O=C1NCCCC[C@@H]1Sc1nncs1 11676294 WOHLAGIZCLXWTJ-LURJTMIESA-N 229.330 1.299 0 40 BDAB O=S1(=O)CCC[C@@H]1[C@@H](O)c1ccccc1 5052540 MQYLMSZREIAQMO-MNOVXSKESA-N 226.297 1.297 0 40 BDAB C[C@H](NC(=O)c1cccnc1)c1ccncc1 27405052 YCFSXVAZFZPYIR-JTQLQIEISA-N 227.267 1.968 0 40 BDAB Cc1ccc(C)c([C@H](O)Cn2cnnc2)c1 95438550 KCJYTILHSPOPBP-GFCCVEGCSA-N 217.272 1.629 0 40 BDAB NC[C@H](N)c1ccc(Cl)cc1Cl 35677125 ORZCKQHZSBNGRU-QMMMGPOBSA-N 205.088 1.952 0 40 BDAB O=C(Oc1ccccc1)N1CCOCC1 260659 SVWBBVZRYSQHPF-UHFFFAOYSA-N 207.229 1.518 0 40 BDAB in-vitro Cc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]32)cc1 100259647 KCGSYHXXVLNFJN-RYUDHWBXSA-N 237.324 1.920 0 40 BDAB Cc1noc(C)c1CC(=O)N[C@H](C)C(C)C 32843744 MXSHECFWBUZSKU-MRVPVSSYSA-N 224.304 1.995 0 40 BDAB O=C(Nc1ccc(F)cc1)C1CCNCC1 19409175 LYCTYKAQRXKBQE-UHFFFAOYSA-N 222.263 1.764 0 40 BDAB in-vitro COC(=O)CN(C)[C@H]1CCc2ccccc21 42643874 AQPPLEVCNSGEFW-LBPRGKRZSA-N 219.284 1.779 0 40 BDAB FC(F)(F)c1ccc(OC2CNC2)nc1 42770148 HGDRRWPVYQGTBO-UHFFFAOYSA-N 218.178 1.451 0 40 BDAB in-vitro COc1ccc2nccc(CNC[C@H](C)O)c2c1 1640919 IXKWRQUPQRPWLK-JTQLQIEISA-N 246.310 1.714 0 40 BDAB CC(C)(CC(=O)O)NC(=O)c1ccccc1 1732856 WRGBHKHZVLYFDN-UHFFFAOYSA-N 221.256 1.670 0 40 BDAB CCOC(=O)c1c(N)sc2c1CN[C@H](C)C2 2392243 VCOXWAFMALJNIA-ZCFIWIBFSA-N 240.328 1.541 0 40 BDAB CN(C)CCn1ccc2ccc(N)cc21 34455428 NMLMAJOVSWGCQS-UHFFFAOYSA-N 203.289 1.785 0 40 BDAB in-vitro COC(=O)COc1ccc([C@@H](C)N)cc1 37697462 YRHYQTTZYXWRGB-MRVPVSSYSA-N 209.245 1.258 0 40 BDAB CC(=O)Oc1ncnc2cccc(F)c12 4109920 LJFODESPQLFOIP-UHFFFAOYSA-N 206.176 1.694 0 40 BDAB CSC1=Nc2ccccc2C2=NC(=O)CN12 1383697 GDAXVDVCGKUNLE-UHFFFAOYSA-N 231.280 1.640 0 40 BDAB CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccccc12 34817174 YWDXJHCEEUYKQN-NOZJJQNGSA-N 231.251 1.460 0 40 BDAB O=C(Nc1ccncc1)Nc1cc[nH]n1 58014501 WPVNXUCVMFZQPG-UHFFFAOYSA-N 203.205 1.449 0 40 BDAB Cc1nsc(NCc2cncs2)n1 97045281 NDDLJNAZPSFSAJ-UHFFFAOYSA-N 212.303 1.915 0 40 BDAB c1ccc(C[C@H]2CN(C3CC3)CCN2)cc1 56894922 BSRABLAVRKDCRM-ZDUSSCGKSA-N 216.328 1.665 0 40 BDAB COc1cc(OC)cc(S(C)(=O)=O)c1 21983525 RICPDJYXHNEBLW-UHFFFAOYSA-N 216.258 1.107 0 40 BDAB O=C(CCc1ccccc1)Nn1cnnc1S 28814487 OKEVGTCVGDLGJE-UHFFFAOYSA-N 248.311 1.270 0 40 BDAB CC[C@H](C(=O)O)n1ccc(C(F)(F)F)n1 2537836 SXCCBRAAIUVZCQ-RXMQYKEDSA-N 222.166 1.938 0 40 BDAB COC[C@@H](NC(=O)Nc1cccc(C)n1)C1CC1 97142823 FZMQPUHKXBPOGZ-LLVKDONJSA-N 249.314 1.937 0 40 BDAB c1cn(-c2ccc(CN3CCNCC3)cc2)cn1 37389330 BCHPCFRBSMBJSQ-UHFFFAOYSA-N 242.326 1.278 0 40 BDAB O=S(=O)(O)c1ccc2c(c1)NCCC2 21301092 VWQWATUHZIFCIR-UHFFFAOYSA-N 213.258 1.291 0 40 BDAB COc1ccccc1NC(=O)NCc1cn[nH]c1 37998809 OZYAIJRQXBSBAK-UHFFFAOYSA-N 246.270 1.740 0 40 BDAB Fc1ccccc1-c1cc(N2CCNCC2)n[nH]1 62669907 OVGQQXPIRFSIHG-UHFFFAOYSA-N 246.289 1.625 0 40 BDAB COc1cc(C(=O)O)c2ncccc2c1 62720821 PTOKBRQKJFQMIB-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB O=C(O)[C@]1(Cc2cccs2)CCCN1 4241231 WGTWXXCXKFNJAN-SNVBAGLBSA-N 211.286 1.497 0 40 BDAB CCN(Cc1cc(=O)[nH]c2ccccc12)C(C)=O 5177185 XRZVTEZGJDFHAY-UHFFFAOYSA-N 244.294 1.897 0 40 BDAB O=C(NC[C@H]1CCC[C@H]1O)Nc1ccccn1 72304782 GTKAPXCEXXTIBC-NXEZZACHSA-N 235.287 1.364 0 40 BDAB CCCc1noc(CCC(=O)N2CCCC2)n1 65517428 JWXOJFJZSOXSTF-UHFFFAOYSA-N 237.303 1.577 0 40 BDAB CN(CCN1CCOC1=O)Cc1ccco1 65622410 PYOODMCCGIUJGY-UHFFFAOYSA-N 224.260 1.164 0 40 BDAB CCOCCC(=O)Nc1nccc(C)n1 32581159 KGDSIHLOQDVKIR-UHFFFAOYSA-N 209.249 1.150 0 40 BDAB CN1CCN(C(=O)Cc2cccc(F)c2)CC1 19934918 MMVBNWVMTBVDBT-UHFFFAOYSA-N 236.290 1.142 0 40 BDAB O=C(O)C(=O)N1CCC[C@H]1c1ccccc1 83905975 FCXCOIXAIMTDEH-JTQLQIEISA-N 219.240 1.435 0 40 BDAB O=C1NCCN1[C@H]1CCCN(Cc2cc[nH]c2)C1 92188882 UALKALZONOLNLJ-LBPRGKRZSA-N 248.330 1.004 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CCN[C@@H](C)C2)c1 88059119 OQFPNKMPFLEVPY-ZDUSSCGKSA-N 246.354 1.666 0 40 BDAB CCN(Cc1cc(N)nn1C)c1ccccc1 408715792 DSODFJKEBMNIAJ-UHFFFAOYSA-N 230.315 2.029 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@]2(C)CN[C@@H]2C1 301054929 PXSDUVHLZMOBDQ-BXKDBHETSA-N 226.320 1.605 0 40 BDAB COCOc1cnccc1Br 34752584 AOAGWJHRYDSLOM-UHFFFAOYSA-N 218.050 1.827 0 40 BDAB O=C(O)CCNCc1ccc2c(c1)OCCO2 34937609 DJAGEIJTTHWWAE-UHFFFAOYSA-N 237.255 1.022 0 40 BDAB Cc1nc2onc(C)c2c(C(=O)O)c1C 72220396 RQCFDVCFSQRQLD-UHFFFAOYSA-N 206.201 1.846 0 40 BDAB Cc1nn(C)cc1CN1CC[C@@H](c2cc[nH]n2)C1 72383360 SEFPCQQQNSYGLB-LLVKDONJSA-N 245.330 1.441 0 40 BDAB COCCC(=O)N[C@H]1C[C@](C)(OC)C1(C)C 73277122 KEGNYIXZOZNAJR-CABZTGNLSA-N 229.320 1.343 0 40 BDAB CN(C)CCCNC(=O)c1c[nH]c2ccccc12 35134622 DHHIYKBZWPZHBF-UHFFFAOYSA-N 245.326 1.849 0 40 BDAB CN(C)[C@H](CN)c1cc(F)ccc1F 37233533 ORBWMQQOWMHLDT-SNVBAGLBSA-N 200.232 1.526 0 40 BDAB CCOC(=O)c1cc(N)nc2ccccc12 31623646 ZXESWECZHDRMGL-UHFFFAOYSA-N 216.240 1.994 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(F)cc1 218538548 NKBPKNOHJPXKNO-DCAQKATOSA-N 243.303 1.054 0 40 BDAB COC(=O)CC(=O)Cc1c[nH]c2ccccc12 48623070 YLOGQXYEKGJCPI-UHFFFAOYSA-N 231.251 1.843 0 40 BDAB CCOC(=O)c1nc(C2CCOCC2)no1 83351154 VNDOCNPFDGWPDN-UHFFFAOYSA-N 226.232 1.140 0 40 BDAB CC(C)c1noc(N(CCO)C2CC2)n1 133247461 YYUHUEGZGDUSIW-UHFFFAOYSA-N 211.265 1.154 0 40 BDAB CC(C)(C)OC(=O)N1CCc2noc(N)c2C1 84309537 UMCMJZBNRDJVCA-UHFFFAOYSA-N 239.275 1.550 0 40 BDAB CCCC(=O)NCc1nccc(N2CCCC2)n1 224148739 RGVIFXOHJQPKLA-UHFFFAOYSA-N 248.330 1.493 0 40 BDAB CC(=O)OCc1c[n+]([O-])c(C)c(C)c1Cl 44135966 RKPWKVGMLBEXFA-UHFFFAOYSA-N 229.663 1.653 0 40 BDAB in-vitro O=C([C@@H]1CCCO1)N1CCO[C@H]2CCCC[C@H]21 41194548 BZLHCYUKCYVCMG-WOPDTQHZSA-N 239.315 1.335 0 40 BDAB c1ccc(N2CC[C@H]3NCC[C@@H]3C2)nc1 220005755 ZBBNJHTYHKFEDM-GHMZBOCLSA-N 203.289 1.270 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 45952798 HALHRNIGWQAPAV-JTQLQIEISA-N 239.315 1.731 0 40 BDAB CN1CCC[C@H]1c1n[nH]c2c1C(=O)CCC2 96515792 KYVUSLKQRMAHBZ-VIFPVBQESA-N 219.288 1.695 0 40 BDAB COc1ccc(C2(O)CCN(C(C)=O)CC2)cc1 96509968 JRJREUSQOQLGNK-UHFFFAOYSA-N 249.310 1.525 0 40 BDAB COc1ccc([C@H](N)c2n[nH]c(C)n2)cc1 95533643 TZTMQUZNWYDLJD-JTQLQIEISA-N 218.260 1.170 0 40 BDAB C[C@H]1C[C@@H](O)CN(C(=O)OC(C)(C)C)C1 141240149 MEYHEQDHYZKZJR-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB C[C@H]1CCc2nn([C@@H](C)C(=O)O)c(=O)cc2C1 95097462 ZGPKQMQNJCAROO-YUMQZZPRSA-N 236.271 1.014 0 40 BDAB Clc1ccc2nnc(C3CCNCC3)n2n1 96029638 XZANHWMVAMYLSO-UHFFFAOYSA-N 237.694 1.245 0 40 BDAB C[C@@H](C(=O)O)n1nc2c(cc1=O)C[C@H](C)CC2 95097461 ZGPKQMQNJCAROO-SFYZADRCSA-N 236.271 1.014 0 40 BDAB O=C(O)C1CCN(c2nccn3nccc23)CC1 96516339 MXHJFPXEXQJKBR-UHFFFAOYSA-N 246.270 1.030 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2ccccc2O)n1 95534703 QNDSYVPYARQCKL-SNVBAGLBSA-N 232.287 1.833 0 40 BDAB COC[C@@H]1CN(CC2CC2)Cc2cnn(C)c21 96060041 WDBXMSQOAHALNS-LBPRGKRZSA-N 235.331 1.376 0 40 BDAB O=C(c1cccs1)N1CC[C@H](c2ncon2)C1 253471350 BWFDZAZMBWTSGX-QMMMGPOBSA-N 249.295 1.761 0 40 BDAB Cc1nn(C)c(F)c1CNCCCOC(C)C 256050207 DECRPYIAPYLSNY-UHFFFAOYSA-N 243.326 1.772 0 40 BDAB CCOC(=O)c1c(Br)noc1C 95098294 LURPTDYVMCBBPQ-UHFFFAOYSA-N 234.049 1.922 0 40 BDAB Fc1ccc(-n2cnnc2[C@H]2CCCN2)cc1 82546387 HUMAYRLQWFHZRG-LLVKDONJSA-N 232.262 1.831 0 40 BDAB Cc1nc(C)c(C)c(N2CCC(C(N)=O)CC2)n1 301446027 RCUXMQBSCHWATF-UHFFFAOYSA-N 248.330 1.104 0 40 BDAB COC[C@](C)(CCO)NCc1c(C)noc1C 79920630 HYJNTMSHBQURFP-LBPRGKRZSA-N 242.319 1.169 0 40 BDAB COC(=O)N1CC[C@H](NC2CCSCC2)C1 95403025 ZGADFIRMRRCMMD-JTQLQIEISA-N 244.360 1.312 0 40 BDAB O=C1C[C@H]2CCc3sccc3C2=NN1 197205751 OJEOMICENXHSNP-ZCFIWIBFSA-N 206.270 1.535 0 40 BDAB OCc1cncc(Br)c1Cl 306814218 AQRWGFFQVRGNFB-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB in-vitro Cc1csc(O[C@H]2CN3CCC2CC3)n1 585652638 QSQDJDNEMOBUQF-JTQLQIEISA-N 224.329 1.925 0 40 BDAB CSc1n/c(=N/C(C)=O)ss1 12408754 WCKBIEKABXQWKU-XQRVVYSFSA-N 206.317 1.374 0 40 BDAB CO[C@@H]1CNCC[C@H]1c1ccc(F)cc1 16158195 OJYYVIVMIWTFGH-NWDGAFQWSA-N 209.264 1.918 0 40 BDAB NCCC1CCN(Cc2cccnc2)CC1 15423987 LCZDZHSURGNZGW-UHFFFAOYSA-N 219.332 1.642 0 40 BDAB CC1=NN(c2ccccc2)C(=O)[C@H]1CN(C)C 16607815 QNYNDQFPMPQKMZ-LBPRGKRZSA-N 231.299 1.587 0 40 BDAB Oc1nc(C(F)(F)F)nc2c1nc1n2CCC1 16997506 IZCBFTUTDPWGJQ-UHFFFAOYSA-N 244.176 1.497 0 40 BDAB O=C(NCCn1ccn2nccc12)c1ccco1 206740960 IKSXZBRIFAOXIV-UHFFFAOYSA-N 244.254 1.159 0 40 BDAB C/C=C/C(=O)NC[C@@H](C(C)C)N(O)N=O 5411123 FJUBKTNNXRFHFD-ZJELKQJVSA-N 215.253 1.076 0 40 BDAB COc1ccc(N)cc1OCCN(C)C 13806207 WFMRAKZOFYATRY-UHFFFAOYSA-N 210.277 1.218 0 40 BDAB in-vitro Cn1ccnc1N1CCN(Cc2ccoc2)CC1 575607955 UYIVYWORQRKWKH-UHFFFAOYSA-N 246.314 1.335 0 40 BDAB O=C(O)c1cnc2c(F)ccc(F)c2c1O 35731176 FQMPPOUNRNUMIQ-UHFFFAOYSA-N 225.150 1.917 0 40 BDAB in-vitro CCN(CC)CCCNC1CCOCC1 36304031 KDSQYANZADVJFO-UHFFFAOYSA-N 214.353 1.487 0 40 BDAB COc1ccc(OC)c2[nH]c(=O)c(CCN)cc12 11980475 DVWOTBZYQNGVBD-UHFFFAOYSA-N 248.282 1.047 0 40 BDAB COc1cc(C(=O)COC(C)=O)cc(F)c1F 575358403 SGHNTHAJNSMNIZ-UHFFFAOYSA-N 244.193 1.719 0 40 BDAB NNc1nc2ccccc2c(=O)n1C1CC1 20329238 ITYMIOCACQKJQA-UHFFFAOYSA-N 216.244 1.017 0 40 BDAB NC[C@H]1CCN(C(=O)c2c(F)cccc2F)C1 50246292 HJPZXWJJSAPIKM-MRVPVSSYSA-N 240.253 1.386 0 40 BDAB COCCCNC(=O)CCc1c(C)noc1C 40460929 GUXNPONHSSLZCF-UHFFFAOYSA-N 240.303 1.377 0 40 BDAB Cc1ccc(-c2nnc(SCC(N)=O)o2)cc1 411897 VCUZRFZARMLSMB-UHFFFAOYSA-N 249.295 1.622 0 40 BDAB CC(C)N(C)CCNC(=O)c1ccccc1O 54134689 ZQWJDSQSTWTCIW-UHFFFAOYSA-N 236.315 1.462 0 40 BDAB CC(=O)Nc1cc2c(cc1CC(=O)O)OCO2 1674641 GRMFWXUZSHOWGX-UHFFFAOYSA-N 237.211 1.001 0 40 BDAB COC(=O)C[C@@]12CCC[C@](C)(CC(=O)N1)C2 1703813 AKLOOJWMGKNZMM-VXGBXAGGSA-N 225.288 1.389 0 40 BDAB CC(=O)OCCc1ccc2c(c1)OCO2 1732401 BHESCKPEROWHRI-UHFFFAOYSA-N 208.213 1.521 0 40 BDAB CCCC[C@@H]1OCCO[C@H]1[C@@H]1COCCO1 4722400 XMRNRCXSKHBACG-SDDRHHMPSA-N 230.304 1.376 0 40 BDAB CCNC(=O)[C@H](C)OC(=O)c1cc(C)cc(C)c1 6987564 WUMVVYIZBBCKJC-NSHDSACASA-N 249.310 1.985 0 40 BDAB O=C(CN1CCCC1=O)Nc1ccc(F)cc1 7915409 NIOKDTSFXRPBRI-UHFFFAOYSA-N 236.246 1.387 0 40 BDAB COc1ccc(C)c2c1C[C@H](C(=O)O)N2 107378632 VZFRXSLWTPUXDE-MRVPVSSYSA-N 207.229 1.425 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](CO)C2)o1 35150402 TYULYZKVMPRXBK-SNVBAGLBSA-N 223.272 1.433 0 40 BDAB in-vitro CNCCCNCc1ccc(OC)cc1OC 8377126 LHLNPWPYTLKPQF-UHFFFAOYSA-N 238.331 1.403 0 40 BDAB N[C@@H](CCc1cccc(Cl)c1)C(=O)O 57939250 XHVNXVGEFJHTMY-VIFPVBQESA-N 213.664 1.685 0 40 BDAB O=C(NCCO)c1cc2c(F)cccc2[nH]1 97119007 ICQNFTIWCKAISG-UHFFFAOYSA-N 222.219 1.029 0 40 BDAB Cc1n[nH]cc1CNCCc1cccnc1 37718070 OAPPZNDRJUMELE-UHFFFAOYSA-N 216.288 1.445 0 40 BDAB C[C@H](NC(=O)/C=C/c1ccncc1)[C@H]1CCCO1 27900356 KNJKTYFOBDLMHI-SOHMCZBRSA-N 246.310 1.779 0 40 BDAB CCCOc1ccc([C@](C)(N)C(=O)O)cc1 3208109 GOKXZTOMWWGHRR-LBPRGKRZSA-N 223.272 1.734 0 40 BDAB O=C1N[C@]2(C[C@@H]3CC[C@@H]2N3)Nc2ccccc21 100483109 ZSRFQAUXAHSYLG-QWRKXWFKSA-N 229.283 1.063 0 40 BDAB CN1C(=O)N/C(=C/c2c[nH]c3ccccc23)C1=O 114683917 ZDRXRUGIFKLBDT-IZZDOVSWSA-N 241.250 1.690 0 40 BDAB CCc1ccc(OC)c(S(=O)(=O)N(C)C)c1 11613794 DTXPJNMLPVNAML-UHFFFAOYSA-N 243.328 1.508 0 40 BDAB COc1nc(C(=O)O)cc2ccccc12 36951529 NWNVQKMMXJLWEE-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB in-vitro N[C@H]1CCN(c2ccccc2OC(F)F)C1 37242400 YOGNIRLYJFDRBP-QMMMGPOBSA-N 228.242 1.825 0 40 BDAB C[C@H]1CC(=O)Nc2cc(C(=O)O)ccc2N1 37461752 CQUCHADCYAWTPQ-LURJTMIESA-N 220.228 1.527 0 40 BDAB in-vitro CCn1nc(C)c2ncnc(NCCN(C)C)c21 57280083 TZUAEFOWUOORKK-UHFFFAOYSA-N 248.334 1.128 0 40 BDAB COC(=O)c1ccc(Cn2cccc2C=O)o1 20447600 ZQOSZICODFDONZ-UHFFFAOYSA-N 233.223 1.729 0 40 BDAB N[C@@H]1CCN(c2ccccc2Cl)C1=O 49648541 VDSDJJOPJXUSMV-MRVPVSSYSA-N 210.664 1.404 0 40 BDAB in-vitro CC[C@H](C)NS(=O)(=O)c1ccc(C)c(N)c1 21817341 XEMNUDOFQUXPEK-VIFPVBQESA-N 242.344 1.654 0 40 BDAB Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1 4206426 AHYIJUKMQAHZNZ-UHFFFAOYSA-N 233.271 1.672 0 40 BDAB COCCNC(=S)NN1[C@H](C)CCC[C@H]1C 15348242 NHPSOKIFTXWCBP-NXEZZACHSA-N 245.392 1.275 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1c(C)noc1C 7307898 FWSIBVJIZAHGOB-LURJTMIESA-N 232.305 1.368 0 40 BDAB CNC(=O)COC(=O)c1c[nH]c2ccccc12 7508275 YLEIFDSKQYACNN-UHFFFAOYSA-N 232.239 1.071 0 40 BDAB Cc1nc(O)c2[nH]cc(Br)c2n1 95093352 BFRMBHRNFRATHX-UHFFFAOYSA-N 228.049 1.734 0 40 BDAB Nc1ncnc2c1C(=O)C[C@H](c1ccccc1)C2 408712663 FWTZLTSSOITLKP-SNVBAGLBSA-N 239.278 1.972 0 40 BDAB CC(=O)NCCCNC(=O)c1cccs1 8402735 FZEDDJLGPCAGOA-UHFFFAOYSA-N 226.301 1.004 0 40 BDAB C[C@@H](N)[C@H]1CCCN(C(=O)CC(F)(F)F)C1 69725031 CCJYTKVPKZHXNW-SFYZADRCSA-N 238.253 1.525 0 40 BDAB CC[C@H]1CN(C(C)C)CCN1CCOC 69840475 VFFOHZZPGKMXQY-LBPRGKRZSA-N 214.353 1.437 0 40 BDAB CS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1cccc(Cl)c1 218420932 UGVPEMRDHWBYLJ-GUBZILKMSA-N 245.731 1.178 0 40 BDAB CCOC(=O)c1cc2c(s1)CNCC2 95631243 KEZGGJBGQAHGRQ-UHFFFAOYSA-N 211.286 1.571 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCc1ccccc1OCCO 75110153 NTFOTHWTLWEJBF-ZYHUDNBSSA-N 249.310 1.330 0 40 BDAB O=C(O)COc1cccc(-c2ccno2)c1 62710035 PWPRSGJMAXJCPZ-UHFFFAOYSA-N 219.196 1.805 0 40 BDAB Cc1cc(C(=O)NC[C@@H](C)O)ccc1F 63057803 CZEUPQDVQAXDCR-MRVPVSSYSA-N 211.236 1.245 0 40 BDAB COc1cc(O)cc2c1C(=O)O[C@H](C)C2 31158109 WGUHOBJSLARYHD-ZCFIWIBFSA-N 208.213 1.502 0 40 BDAB biogenic,in-vitro O=C1NC(=O)[C@@H](Cc2ccccc2F)S1 218823044 DDZBWNIXOJEHGH-MRVPVSSYSA-N 225.244 1.720 0 40 BDAB CCOC(=O)C(F)(F)[C@@H]1CCCCN1 217481744 DPRKWWUURWTNPW-ZETCQYMHSA-N 207.220 1.327 0 40 BDAB CC(=O)c1ccc(OC(=O)c2cnn(C)c2)cc1 72226261 SHNDMLVPNLHTOT-UHFFFAOYSA-N 244.250 1.842 0 40 BDAB C[C@H]([C@@H](N)c1ccc(F)cc1)S(C)(=O)=O 75418421 ALCYFFYWNBELAH-GMSGAONNSA-N 231.292 1.259 0 40 BDAB Cc1ccc(N2C[C@H](CO)CC2=O)cc1 11893460 AZLGRTUOZKHRSI-SNVBAGLBSA-N 205.257 1.340 0 40 BDAB Cc1noc(CCCC(=O)N2CCCCO2)n1 189548967 UXMWJPGCYHVODS-UHFFFAOYSA-N 239.275 1.255 0 40 BDAB COc1cc(C2=NO[C@H](C(=O)O)C2)ccc1F 71980972 XUZIBXUOFUUNTO-JTQLQIEISA-N 239.202 1.412 0 40 BDAB CCN1CCC(NC(=O)Nc2cccnc2)CC1 48354742 USNSFRGMNYDARV-UHFFFAOYSA-N 248.330 1.687 0 40 BDAB CN1C[C@H](C(=O)O)[C@@H](c2cccs2)C1 225608513 KDUYQGUUOJVWHQ-YUMQZZPRSA-N 211.286 1.478 0 40 BDAB COc1nccn(-c2ccc(C)cc2)c1=O 13362848 BRSZRJANVWQQCO-UHFFFAOYSA-N 216.240 1.550 0 40 BDAB O=C(OC[C@H]1CCCCN1)N1CCCCC1 86229844 NLCZXEHGQNMZJP-LLVKDONJSA-N 226.320 1.751 0 40 BDAB CN(C)c1cc(F)c([Si](C)(C)C)c(F)n1 196296901 FANRPJOHSOJVTJ-UHFFFAOYSA-N 230.334 1.971 0 40 BDAB CC(=O)OCCc1sc(N)nc1C 75601642 PFAXRBFQAAGNBE-UHFFFAOYSA-N 200.263 1.139 0 40 BDAB CN1N[C@](C)(c2cccs2)NC1=S 225343589 WZUXADAVHMKONW-MRVPVSSYSA-N 213.331 1.245 0 40 BDAB Cc1ccc([C@H]2OC(=O)C[C@H]2C(=O)O)o1 85394949 QCGYKLWBGADXKX-MUWHJKNJSA-N 210.185 1.277 0 40 BDAB NC[C@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@H]12 225761713 VPKPDQBQCZBISA-BGZDPUMWSA-N 223.238 1.939 0 40 BDAB O=c1[nH]c(C(F)(F)F)cc(O)c1Cl 47218617 AARVUCOXTBIKIU-UHFFFAOYSA-N 213.542 1.753 0 40 BDAB CC(C)(C)[S@@](=O)C(F)(F)C(=O)O 88099760 SABOGLYPLQJTHV-LBPRGKRZSA-N 200.206 1.211 0 40 BDAB Cc1[nH]ccc1C(=O)N1CC[C@H]2CC[C@@H](C1)N2C 89536752 SAGOADXKHVCTJJ-NEPJUHHUSA-N 247.342 1.632 0 40 BDAB Cc1ccn(CCO[C@H]2CCCCO2)c(=O)c1 192839060 ANOQZGYRRXVOGW-ZDUSSCGKSA-N 237.299 1.700 0 40 BDAB C[C@@H](NN)c1cccc(Br)n1 199537728 HKAFPCDXLFXFDF-RXMQYKEDSA-N 216.082 1.368 0 40 BDAB CCN1CCC[C@H]1CNC[C@@H](C)OC 96528817 HCLGTEXDRCIUDH-MNOVXSKESA-N 200.326 1.095 0 40 BDAB Cc1ccc(CN)c(OCC(F)F)n1 95097308 JMRQGFRMDBQFIE-UHFFFAOYSA-N 202.204 1.493 0 40 BDAB CCNc1ccnc(O[C@@H]2CCCNC2)n1 91351857 VRUVNRRSJWBJJT-SECBINFHSA-N 222.292 1.039 0 40 BDAB O=C(Nc1cnn([C@@H]2CCOC2)c1)c1ccoc1 96123172 JCWBRYIQQHNGHF-LLVKDONJSA-N 247.254 1.690 0 40 BDAB COc1cc(OC)c2cccnc2c1N 238376056 YRFZFAOIIBKXPZ-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB CC(=O)N1CC[C@H](c2nc(C(C)(C)C)no2)C1 95408392 QQLGSBOLMXDFAA-VIFPVBQESA-N 237.303 1.703 0 40 BDAB Cc1cccc(C(C)(C)NC(=O)CN(C)C)c1 97101909 TWDGEOGTUDKTKO-UHFFFAOYSA-N 234.343 1.908 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@H]2C(=O)O)cc1 242687271 UDHCKYLCFPNYJE-VXGBXAGGSA-N 219.284 1.725 0 40 BDAB Cc1cc(-c2cncn2C)nc([C@H]2CCCN2)n1 257307912 TUQJDYASLVVJAP-SNVBAGLBSA-N 243.314 1.610 0 40 BDAB COCCOCCCCNC1CSC1 389239566 XQNUMUMULHWCON-UHFFFAOYSA-N 219.350 1.135 0 40 BDAB CN(C)C(=O)[C@]1(C)Cc2ccccc2C(=O)O1 69417029 LXHMPOBAVNWHQD-ZDUSSCGKSA-N 233.267 1.246 0 40 BDAB O=C(NCCc1ccccc1)NC[C@@H]1CCCO1 30984730 SEAVNERYNKJSSY-ZDUSSCGKSA-N 248.326 1.707 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CN)C[C@@H]12 953075058 FVIOYKSVDDXEPL-KCJUWKMLSA-N 212.293 1.345 0 40 BDAB Cc1ccccc1N1C[C@@H](C(=O)O)CCC1=O 51602723 CVISNZAZYIATQM-JTQLQIEISA-N 233.267 1.823 0 40 BDAB in-vitro NC(=O)c1cc([C@H]2CCCN(CC3CC3)C2)n[nH]1 72361342 NSAVAZHTCLDBNC-JTQLQIEISA-N 248.330 1.098 0 40 BDAB CN(C)c1nc2cc(C(=O)O)ccc2o1 76640150 DFWIVVWIHWGKKI-UHFFFAOYSA-N 206.201 1.592 0 40 BDAB in-vitro C[C@@H](NCCCN1CCCC1=O)[C@H]1CCCO1 195560588 GJIFTDWKYVQYLM-VXGBXAGGSA-N 240.347 1.156 0 40 BDAB CN1C(=O)CC[C@@H]1CN1CCc2ccccc2C1 618254181 MIZHDLBWZNMSEF-CQSZACIVSA-N 244.338 1.666 0 40 BDAB COCC[C@H](C)N[C@H]1CSC1(C)C 336654082 NFKGWVWWUACVHZ-IUCAKERBSA-N 203.351 1.895 0 40 BDAB CO[C@@H]1CCCN(c2cc(C)nc(C)n2)C1 263938191 DFBIQUMYIFBZMV-LLVKDONJSA-N 221.304 1.709 0 40 BDAB CCCC[C@H]1C[C@@H](CSC(=N)N)OC1=O 13111068 STORFKBLQPNTLC-YUMQZZPRSA-N 230.333 1.735 0 40 BDAB COc1c2c(cc3ccncc13)OCO2 13233298 DYHYOYFSCMNDMX-UHFFFAOYSA-N 203.197 1.972 0 40 BDAB COC(=O)c1cc(OC)c(OC)c(OCF)c1 15042078 DZDGTVZPPVOEAO-UHFFFAOYSA-N 244.218 1.796 0 40 BDAB Cn1nccc1Nc1ccccc1C(=O)O 167276181 UWZJRJNVMUGCIZ-UHFFFAOYSA-N 217.228 1.862 0 40 BDAB c1cnc(N2CCC[C@@H]2Cn2cccn2)nc1 205706911 DCXOFQRKEJICJJ-LLVKDONJSA-N 229.287 1.342 0 40 BDAB COC(=O)CCNCc1ccc(F)c(F)c1 34937828 VUSVBPSGPNINFQ-UHFFFAOYSA-N 229.226 1.618 0 40 BDAB in-vitro NC(=O)c1ccc2c(c1)N=C(O)CS2 3350673 CRYSLYNGIGFGPK-UHFFFAOYSA-N 208.242 1.479 0 40 BDAB CONC(=O)c1ccc(C(F)(F)F)nc1C 24863981 XEPBRLLNKCGNAY-UHFFFAOYSA-N 234.177 1.700 0 40 BDAB COc1ccc2c(c1)[C@](O)(C(F)(F)F)C(=O)O2 2601324 SARSNDWXBYQAOO-SECBINFHSA-N 248.156 1.364 0 40 BDAB O=C1CC[C@]2(Cc3ccccc3C2=O)O1 17429316 ZYBUDXAWIPQKKE-GFCCVEGCSA-N 202.209 1.501 0 40 BDAB Cc1csc(C(=O)N[C@H]2CC[C@@H]2O)c1 585298562 XGUSMZRHEJFMBD-YUMQZZPRSA-N 211.286 1.310 0 40 BDAB Cc1c(O)c(C)c2c(c1O)C(=O)O[C@](C)(O)C2 13480651 GWCJDGBOQAPHGT-LBPRGKRZSA-N 238.239 1.136 0 40 BDAB CCOc1ccc(N)cc1C(=O)OCCOC 20155762 YWBXRPLINNJOPE-UHFFFAOYSA-N 239.271 1.471 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@H]2CCCCO2)cc1 50958940 KDWOSBYMNHDHDI-LLVKDONJSA-N 249.266 1.892 0 40 BDAB COC(=O)c1nc(-c2ccccc2)oc1N 40542114 CILSYVWPFVAWRR-UHFFFAOYSA-N 218.212 1.710 0 40 BDAB in-vitro O=C(NC[C@@H]1CCOC1)c1cc(C2CC2)[nH]n1 41367259 ANJSDVYIEBUQPM-QMMMGPOBSA-N 235.287 1.053 0 40 BDAB CN(C)[C@@H](CN)c1c(F)cccc1F 22173285 LVMBNFUVGSAFBU-VIFPVBQESA-N 200.232 1.526 0 40 BDAB in-vitro O=C(O)[C@H]1CCCN(c2nccs2)C1 22168038 HBUSXPMRNOKFBL-ZETCQYMHSA-N 212.274 1.444 0 40 BDAB in-vitro COCCOc1ccc(C(C)=O)cc1OC 19425993 VOCYQUPSLZKLLG-UHFFFAOYSA-N 224.256 1.923 0 40 BDAB in-vitro CCCOC(=O)CCNC(=O)[C@@H]1C[C@H]1C 84756663 JGCAQPOGHZUQHZ-RKDXNWHRSA-N 213.277 1.102 0 40 BDAB CCC[C@H](C)[C@]1(CC)C(=O)NC(=O)N(C)C1=O 1661098 OIIGBIYLGSWNKY-QPUJVOFHSA-N 240.303 1.527 0 40 BDAB CCCC[C@@H](S[C@H](C)C(N)=O)C(=O)O 1751552 GOAVOPOGTUUQRF-RNFRBKRXSA-N 219.306 1.237 0 40 BDAB C=CC(=O)NCc1cccc(CNC(=O)C=C)c1 2508213 PEZVWXXAUZTXJR-UHFFFAOYSA-N 244.294 1.291 0 40 BDAB O=C(COC(=O)C1CC1)Nc1ccccc1 2624582 QDULAFZTXGOWCB-UHFFFAOYSA-N 219.240 1.578 0 40 BDAB Cc1oc(CS[C@@H](C)C(=O)O)cc1C(=O)O 3085937 NVRHOBGMYIUYOL-LURJTMIESA-N 244.268 1.993 0 40 BDAB CCCCc1cc2c(c(C)n1)C(=O)NC2 6273983 FIOHPFZOSGVTNX-UHFFFAOYSA-N 204.273 1.976 0 40 BDAB COc1cc(CNC(=O)[C@@H]2C[C@H]2C)ccn1 26004065 NACNJGXIWIIHJY-PSASIEDQSA-N 220.272 1.362 0 40 BDAB CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1 8616987 DVHOSMHNDQWATR-UHFFFAOYSA-N 234.280 1.864 0 40 BDAB COc1ccccc1/C=C/C(=O)OCCN(C)C 1769622 RSEUSEHRIIPBNR-CMDGGOBGSA-N 249.310 1.813 0 40 BDAB O=C(O)c1ccc(Cn2cnnc2)cc1 51332591 ZMJWENLBAQMZOS-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cc1 58159337 WCGVSQDRUIPOGF-VIFPVBQESA-N 241.312 1.367 0 40 BDAB COc1ccc(-c2ccc(NN)nn2)cc1OC 50194219 MPRQKHXNPSJHOE-UHFFFAOYSA-N 246.270 1.446 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1C(=O)N1Cc2ccccc2C1 50911342 FECVBULPMRJBKV-WDEREUQCSA-N 231.251 1.250 0 40 BDAB COCc1ccccc1NC(=O)NCCCO 58559528 UBTKYVXDVBIETF-UHFFFAOYSA-N 238.287 1.337 0 40 BDAB C=CC(=O)N1CCC[C@H]1c1cccnc1 36335049 UEGXAZAULUPOHX-NSHDSACASA-N 202.257 1.931 0 40 BDAB CCn1ccc(CNc2cn(C)nc2C)n1 20350831 VOCSTNBJMKUOKK-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB COc1ccc(C(=O)O)cc1N1C(=O)CCC1=O 111309678 FPLVVQRUNZOHSU-UHFFFAOYSA-N 249.222 1.047 0 40 BDAB CCOc1cccc2sc(NN)nc12 2455646 JMUUSQSFBDDCHL-UHFFFAOYSA-N 209.274 1.981 0 40 BDAB O=C(O)c1sc(Cl)cc1S(=O)(=O)O 20428727 RBQFMYATYGPWNV-UHFFFAOYSA-N 242.661 1.346 0 40 BDAB CC/C=C(\C)C(=O)N1C[C@H](C)O[C@@H](C)C1 46041413 NTAFETGROPCYIX-PRZVWEGYSA-N 211.305 1.979 0 40 BDAB CCn1cc(CNCc2cnn(C)c2C)cn1 20349873 SUOZKFCJEPTHCL-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB C[C@H](c1nccs1)N1CCC[C@@H](CO)C1 100191379 VLGMOLAFUBVKKH-NXEZZACHSA-N 226.345 1.908 0 40 BDAB CCn1cnnc1CNC(=O)c1ccsc1 47021234 BBARSFUXSVLGTH-UHFFFAOYSA-N 236.300 1.290 0 40 BDAB CC(C)CCOC(=O)[C@H](C)N1C(=O)CCC1=O 61393199 HSGXRMVGORCALX-VIFPVBQESA-N 241.287 1.113 0 40 BDAB C/C(=C1\N=C(c2ccccc2)OC1=O)N(C)C 12350119 QOVWXSIIFZZFFA-PKNBQFBNSA-N 230.267 1.783 0 40 BDAB O=C(O)c1cnn2c1NCC[C@@H]2C(F)(F)F 12357596 NIAZXMDUIWSZGJ-RXMQYKEDSA-N 235.165 1.500 0 40 BDAB CC(C)(C)CCNC(=O)CCn1cncn1 48205153 DVEWHUDRSZAEMH-UHFFFAOYSA-N 224.308 1.221 0 40 BDAB CC(=O)n1c(S)nc2ccccc2c1=O 103650324 XWPQKZJAYXPOQE-UHFFFAOYSA-N 220.253 1.345 0 40 BDAB c1cc(CNCC[C@H]2CCCO2)ccn1 37988759 WICCDJHSWSRGIX-GFCCVEGCSA-N 206.289 1.740 0 40 BDAB CN(C)CCn1cc(Br)cn1 38074753 PFLATUFKWOFXNU-UHFFFAOYSA-N 218.098 1.207 0 40 BDAB in-vitro CCCCCn1c(NN)nc2ccccc2c1=O 408712462 KYEYPMSQLPCWSQ-UHFFFAOYSA-N 246.314 1.872 0 40 BDAB CC(=O)OC1=C(O)C=C[C@@H]2C(C)=CC(=O)O[C@@H]12 4015805 CVNQTEIXQFAIRA-LDYMZIIASA-N 236.223 1.377 0 40 BDAB biogenic CCC[C@H]1NC(=O)c2ccccc2NC1=O 13686553 YRZYWXFHHSFFPA-SNVBAGLBSA-N 218.256 1.537 0 40 BDAB Cc1ncc(CN2CC[C@H](N)[C@H](C)C2)s1 49714039 FLXPPMPDOUJTDI-KCJUWKMLSA-N 225.361 1.621 0 40 BDAB in-vitro O=C(NCc1ccsc1)[C@@H]1CCCCN1 4389268 FSUJOWSGOGJOKT-JTQLQIEISA-N 224.329 1.506 0 40 BDAB Cc1ccc(OCCN2CCOCC2)c(N)c1 13992575 UNJIPABETCGQTH-UHFFFAOYSA-N 236.315 1.288 0 40 BDAB Cc1ccc(/C=C/C(=O)O[C@@H](C)C(N)=O)o1 14358251 KNMXQYMEXAESTR-GJIOHYHPSA-N 223.228 1.018 0 40 BDAB Cc1noc(CNC(=O)N[C@H](C)C(C)C)n1 66174428 AOUYULGQKPWQAQ-SSDOTTSWSA-N 226.280 1.222 0 40 BDAB O=C(O)c1c(Cl)ccc(Cl)[n+]1[O-] 4772594 WTJSWPIFABATKI-UHFFFAOYSA-N 208.000 1.325 0 40 BDAB Cc1ccc(-n2nc(O)ccc2=O)cc1C 5818362 DRGHAOHHGOVDIU-UHFFFAOYSA-N 216.240 1.555 0 40 BDAB CN(CCC(=N)N)C(=O)OC(C)(C)C 70650204 IKRRHEPLPBZXKU-UHFFFAOYSA-N 201.270 1.179 0 40 BDAB COC(=O)C(C)(C)CNCc1occc1C 97081567 WHEZWSXNPBRIES-UHFFFAOYSA-N 225.288 1.877 0 40 BDAB CO[C@@H](C)C(=O)N[C@@H](C)COCC(C)C 84544395 RQHZLGYRPFZUOD-UWVGGRQHSA-N 217.309 1.199 0 40 BDAB CC[C@@H](C)NC(=O)[C@H](N)Cc1ccccc1 95210797 RSGBNJYQGQOTON-ZYHUDNBSSA-N 220.316 1.471 0 40 BDAB Cc1cccc(C)c1CSC[C@@H](O)CO 89688782 WHRMCQWXQLEJQS-NSHDSACASA-N 226.341 1.890 0 40 BDAB NC(=S)Nc1cccc(CN2CCCC2)c1 85389681 LNTQIFBASBLFBA-UHFFFAOYSA-N 235.356 1.938 0 40 BDAB CCc1nc(CNC(=O)c2ccccc2)no1 68933521 AQNVJCYYQCWWLW-UHFFFAOYSA-N 231.255 1.562 0 40 BDAB CS(=O)(=O)c1nc(Cl)c2ccsc2n1 66347808 SRQKJMWBLDCZDR-UHFFFAOYSA-N 248.716 1.748 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1ccccc1Cl 62713503 HBXDEOLXDVKMAL-KOLCDFICSA-N 211.692 1.765 0 40 BDAB C[C@@H]1[C@@H](CN)CN1C(=O)OCc1ccccc1 307044022 VTLDGCVQKVXSDD-PWSUYJOCSA-N 234.299 1.602 0 40 BDAB Cc1ccc(Cn2cc(C(=O)O)c(N)n2)cc1 408716362 LYKGUURZBSERGY-UHFFFAOYSA-N 231.255 1.520 0 40 BDAB CC1=NCCOc2c1c(=O)n(C)c1ccccc21 3846446 QSLQBQUWVMKZLU-UHFFFAOYSA-N 242.278 1.740 0 40 BDAB biogenic CC(C)C[C@@H](NC(=O)NC1CCCC1)C(=O)O 6616341 MMHFDPOBJWIMIH-SNVBAGLBSA-N 242.319 1.728 0 40 BDAB biogenic c1cc(O[C@H]2CCNC2)ncc1C1CC1 536952018 ATJXACAUPYOEBV-NSHDSACASA-N 204.273 1.700 0 40 BDAB CC(C)(NC(=O)Cc1ccccc1)C(=O)O 39351724 XXZZVABCVYYRSG-UHFFFAOYSA-N 221.256 1.209 0 40 BDAB CCOC(=O)c1c(Cl)ccnc1C=O 219836786 WEDKYZPQKCMTPN-UHFFFAOYSA-N 213.620 1.724 0 40 BDAB Cc1ccccc1-n1[nH]c(=O)cc1C(=O)O 213187038 SJUFAOFOMGENHK-UHFFFAOYSA-N 218.212 1.172 0 40 BDAB CSc1nccc(N2CCCC[C@@H]2CN)n1 72203123 KDVYKRBHRDKKOK-SECBINFHSA-N 238.360 1.516 0 40 BDAB N[C@H]1CCC[C@H]1NCCc1ccccc1 218870654 PKAFNOZHKZAREC-QWHCGFSZSA-N 204.317 1.699 0 40 BDAB CSc1nccc(OC[C@H]2CCCCN2)n1 72203140 OEXBUMVYDGVEBP-SECBINFHSA-N 239.344 1.719 0 40 BDAB CNCCc1ncc(Br)cn1 70948828 QYJQXUBMBWPRGH-UHFFFAOYSA-N 216.082 1.001 0 40 BDAB COC(=O)[C@H]1[C@@]2(C(=O)OC)CC[C@@]1(C)C2(C)C 218261311 GQWHQAQHOXZOFW-BZHVJNSISA-N 240.299 1.775 0 40 BDAB COc1ccccc1CC(=O)N1CCO[C@@H](C)C1 32865119 OGGYEELZGFTVHI-NSHDSACASA-N 249.310 1.485 0 40 BDAB CCCC(=O)N1CCC[C@@H]1c1cc[nH]n1 72350756 BOWWULBKDOBRHP-SNVBAGLBSA-N 207.277 1.873 0 40 BDAB CC(=O)c1ccccc1O[C@H]1CCNC1 42775774 BRSKDOYCEFJIRZ-JTQLQIEISA-N 205.257 1.630 0 40 BDAB Cc1cc(COC(=O)c2cccnc2)nc(C)n1 185939269 XBLPGFGFMYNZNP-UHFFFAOYSA-N 243.266 1.845 0 40 BDAB CCCCc1cc2c(=O)[nH]c(N)nc2s1 228930594 IIXIJYJLVYLNSH-UHFFFAOYSA-N 223.301 1.909 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@H]1c1ccccc1 196566602 QCBBUJYRYTXIOP-WDEREUQCSA-N 218.300 1.696 0 40 BDAB O=c1cc2n(cc1O)[C@H]1CCCC[C@@H]1NC2 40164032 OYXZENZTYWZNNE-UWVGGRQHSA-N 220.272 1.141 0 40 BDAB COc1cccc2ccc(N(C)N)nc12 199547156 JRSLZKIYUCJEHU-UHFFFAOYSA-N 203.245 1.553 0 40 BDAB OCCCOCCCOCc1ccccc1 197426532 DOUPLUVTKZLBJG-UHFFFAOYSA-N 224.300 1.992 0 40 BDAB CC(C)c1cccc(S(=O)(=O)NCCN)c1 195544448 MTULJTKDKNESNG-UHFFFAOYSA-N 242.344 1.047 0 40 BDAB Cn1cnnc1NC(=O)CCc1ccsc1 97379055 SEYUTJFBAPICNA-UHFFFAOYSA-N 236.300 1.448 0 40 BDAB Nc1ccc([C@@H](C(=O)O)N2CCCCCC2)cn1 95371076 GEZHLIOZLVJPBU-LBPRGKRZSA-N 249.314 1.666 0 40 BDAB Cc1ccc(CN2CCC(CN)CC2)cn1 96523642 FPBUABMSWMVKMH-UHFFFAOYSA-N 219.332 1.561 0 40 BDAB CC(C)N1CC[C@@H](S[C@@H]2CCO[C@H]2C)C1=O 96484263 KUPPAURVHJWCIB-HBNTYKKESA-N 243.372 1.906 0 40 BDAB CN1C(=O)CC2(CCNCC2)c2ccccc21 96243944 FGRZOAGFJACJEA-UHFFFAOYSA-N 230.311 1.674 0 40 BDAB Cc1cncc2nnc(C(F)(F)F)n12 96032449 MBHVCNBINCRYSW-UHFFFAOYSA-N 202.139 1.452 0 40 BDAB C[C@H](O)CN1CCCC[C@H]1c1cccnc1 248321713 VAZXXAVHCHRHJJ-AAEUAGOBSA-N 220.316 1.989 0 40 BDAB biogenic,in-vitro CC[C@@H]1CN([C@H]2C[C@H](C)OC2=O)CCS1 247831611 LRAMHLWRVWAHMF-AEJSXWLSSA-N 229.345 1.518 0 40 BDAB CC[C@H]1CO[C@@]2(CCN(C(=O)c3cc[nH]n3)C2)C1 96089626 BUSRSKXIOUQFOA-MFKMUULPSA-N 249.314 1.441 0 40 BDAB CN(Cc1nc2c(o1)CCCC2)[C@H]1CCOC1 878083658 CIVGDFRPVSLUGC-JTQLQIEISA-N 236.315 1.774 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)[nH]1 75118328 LFQZLJMLSLUPQS-NXEZZACHSA-N 248.326 1.801 0 40 BDAB Cc1ccc(F)c(N(C#N)CCCO)c1 76083570 DPVZVTCZUDZOFC-UHFFFAOYSA-N 208.236 1.804 0 40 BDAB O[C@@H]1CCN(c2ncnc3sccc23)C1 61707449 ZWBRXZWGQGUJDD-SSDOTTSWSA-N 221.285 1.262 0 40 BDAB OCc1ccc(Br)c(Cl)n1 79048168 VSUOQLLCIHBCIJ-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB in-vitro CC(C)[C@@H](C)SCC(=O)NC(=O)NC1CC1 95403426 AVIUEZMNBOQQQT-MRVPVSSYSA-N 244.360 1.752 0 40 BDAB CC(C)(C)C(=O)N1CC[C@@](O)(C(F)(F)F)C1 98013078 IMCSXMSLKNDZAJ-VIFPVBQESA-N 239.237 1.558 0 40 BDAB Cc1nsc(N[C@@H]2CCN(C(C)C)C2=O)n1 96429511 MMLIEPVGEBYCTC-MRVPVSSYSA-N 240.332 1.268 0 40 BDAB NC(=O)/C=C/C(=O)Nc1ccc(Cl)cc1 350453 OJDLGWWHIBHRHC-AATRIKPKSA-N 224.647 1.320 0 40 BDAB O=C1C[C@@H](CO)CN1Cc1cc(F)cc(F)c1 1888842625 DMEKSZQXUJMMKB-SECBINFHSA-N 241.237 1.306 0 40 BDAB CCCn1ccn2nc3c(c2c1=O)CCCC3 1888892691 BGJMBKOYBGYEOP-UHFFFAOYSA-N 231.299 1.785 0 40 BDAB O=C(O)c1cnc(CN2CCCCC2)nc1 215868302 KCLFQXRDNAPFIA-UHFFFAOYSA-N 221.260 1.161 0 40 BDAB Cc1nn(C)cc1CNC(=O)C1CCCC1 12009333 WVOAVRVDGBMMBC-UHFFFAOYSA-N 221.304 1.535 0 40 BDAB C[C@H](O)C[C@H]1CCC[C@H](C[C@@H](C)O)N1 5083194 RLVDVFLJEJAKEW-LMLFDSFASA-N 201.310 1.039 0 40 BDAB COc1ccc(/C=C\C(C(=O)O)C(=O)O)cc1 5810965 JPOMTDIRVKNQCX-DAXSKMNVSA-N 236.223 1.494 0 40 BDAB CN(C)C(=O)c1cn(C)nc1-c1cccs1 11922363 RDRSYIRVSRTZKF-UHFFFAOYSA-N 235.312 1.850 0 40 BDAB CCOC(=O)CC(=O)c1cc(Cl)ccn1 168276209 ZIZZXDMKZGRVOJ-UHFFFAOYSA-N 227.647 1.871 0 40 BDAB CCCCS[SnH]=O 200063279 ITZRKYIPJONZBX-UHFFFAOYSA-M 224.901 1.217 0 40 BDAB N[C@@H](CS/C(Cl)=C/Cl)C(=O)O 1733660 PJIHCWJOTSJIPQ-AGFFZDDWSA-N 216.089 1.408 0 40 BDAB in-vitro CCOC(=O)[C@@](Cl)(NC(C)=O)C(F)(F)F 2565121 NTCCNYNMQGJDRR-ZCFIWIBFSA-N 247.600 1.183 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)c1ccoc1 24991297 CRGNROXKJVLMOE-LLVKDONJSA-N 245.282 1.821 0 40 BDAB O=S(=O)(NC[C@H]1CCCO1)C1CCCC1 40642732 GCWHZKKNJYOQKH-SECBINFHSA-N 233.333 1.027 0 40 BDAB C[C@H](NC(=O)NCc1cccc(O)c1)C1CC1 57181789 SIGMQYFFTKPOOO-VIFPVBQESA-N 234.299 1.990 0 40 BDAB Nc1ncnn1-c1cccc(Br)c1 54404555 IHNIVPGBWLVBCG-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB COCCN1CCC(N2CCCCC2)CC1 52003063 KMZZDWJGBPKZMS-UHFFFAOYSA-N 226.364 1.583 0 40 BDAB Cc1cnn(-c2cc(=O)n3ccccc3n2)c1 1775967395 PYMNTVPHEZBTDP-UHFFFAOYSA-N 226.239 1.189 0 40 BDAB CC(C)n1c(=O)c(=O)[nH]c2cc(Cl)ccc21 226795875 ZVWGIFFXWLPITO-UHFFFAOYSA-N 238.674 1.924 0 40 BDAB CCN(CC)C(=O)Cc1c(C)nn(C)c1C 40024341 AIKKEPASDYNPIC-UHFFFAOYSA-N 223.320 1.448 0 40 BDAB O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1 20283620 VNHLEFHDAHNXIU-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB O=C(N[C@H]1CCCCNC1=O)c1ccsc1 40521518 AXCLYHJQTJBGJQ-VIFPVBQESA-N 238.312 1.147 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCCC1 32668114 ALDKSOPRCFWEIR-RYUDHWBXSA-N 224.348 1.777 0 40 BDAB Oc1cc(C(F)(F)F)nc(-c2ncccn2)n1 52508056 FAHNBQPDEIOEGI-UHFFFAOYSA-N 242.160 1.658 0 40 BDAB CCOC(=O)CCc1c(C)nc2ccnn2c1O 102836726 ULPVNPVNWLCZTR-UHFFFAOYSA-N 249.270 1.239 0 40 BDAB CC(=O)Oc1ccccc1C(=O)N(C)C 30099 LDUSLLPEYPERBA-UHFFFAOYSA-N 207.229 1.314 0 40 BDAB O=C(O)CCC(=O)c1ccc2c(c1)OCO2 40327 PAZRPPFUVZPPCS-UHFFFAOYSA-N 222.196 1.463 0 40 BDAB CCOc1nc(Cl)nc(N2CCCCC2)n1 92805 LTXQFKXQUHOQET-UHFFFAOYSA-N 242.710 1.914 0 40 BDAB CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)c1ccccc1 37516610 CEAFTXCGSLKSQD-MNOVXSKESA-N 233.267 1.760 0 40 BDAB O=C(NCc1ccccc1)C1(O)CCCC1 78702817 SDVCYISEGXHKSQ-UHFFFAOYSA-N 219.284 1.608 0 40 BDAB CCOC(=O)c1nc(C=O)c2ccccn12 105638808 UQNCOIOOCQDPHY-UHFFFAOYSA-N 218.212 1.324 0 40 BDAB COc1ccc(C(=O)CCC(=O)O)c(O)c1 1713897 MMMHZBODZRNHIN-UHFFFAOYSA-N 224.212 1.448 0 40 BDAB in-vitro NC(=O)CCn1cnc2cc(F)c(F)cc21 25257556 CZHRXIHZEGNGEK-UHFFFAOYSA-N 225.198 1.190 0 40 BDAB C[C@H](NC(=O)/C=C/C(=O)O)[C@H]1C[C@@H]2CC[C@@H]1C2 103045057 WQGNQWAISCVIII-ZHUQGDDZSA-N 237.299 1.568 0 40 BDAB Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1 57218543 HWLFFSWGFNOPKQ-UHFFFAOYSA-N 235.243 1.049 0 40 BDAB in-vitro Cn1nc(-c2ccc(N)cc2)ccc1=O 26420622 PAPOUVTXLICLIG-UHFFFAOYSA-N 201.229 1.030 0 40 BDAB CCn1cnnc1CNC(=O)Nc1cccnc1 44970873 PCKXJFPZVNGUDZ-UHFFFAOYSA-N 246.274 1.015 0 40 BDAB Cc1cc(C)c(CCNC(=N)N)c(C)c1 58326639 USRIYBSTZSIUHQ-UHFFFAOYSA-N 205.305 1.637 0 40 BDAB O=C(NCc1ccncc1)c1ccoc1 28713833 JGUAGRTWVKMTMF-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB COCCN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O 101128477 YIYFNJPFBFNQMI-GHMZBOCLSA-N 237.299 1.364 0 40 BDAB COC[C@H]1CCCN(c2nc(N)cs2)C1 103695345 SWGCETSTYMFDOO-QMMMGPOBSA-N 227.333 1.588 0 40 BDAB Cc1noc([C@H](C)N2CCC(CO)CC2)n1 46090594 DGAGKURMOVSVPA-QMMMGPOBSA-N 225.292 1.143 0 40 BDAB Cc1cc(NC(=O)NCCc2cnn(C)c2)no1 46993971 ZFCLDYRSKYFDFW-UHFFFAOYSA-N 249.274 1.081 0 40 BDAB Nc1ccccc1CC(=O)NC[C@@H]1CCCO1 20155718 LFYXBMXCQVBYMW-NSHDSACASA-N 234.299 1.107 0 40 BDAB Cc1cccc(N(C)CCC(=O)NC(N)=O)c1C 48610940 NTUFWKQBEFUDMM-UHFFFAOYSA-N 249.314 1.325 0 40 BDAB Cn1ccc2c(C(=O)NCCC(=O)O)cccc21 49543538 ZXHNNEZLPJWOEQ-UHFFFAOYSA-N 246.266 1.383 0 40 BDAB biogenic Cc1ccc(N2CN=C3SCC(=O)N3C2)cc1 4159319 KLBOTOZPVWOLDQ-UHFFFAOYSA-N 247.323 1.661 0 40 BDAB CCn1c(=O)c(C(C)=O)nc2ccccc21 4296101 OWGBZKZEQVWGLN-UHFFFAOYSA-N 216.240 1.619 0 40 BDAB CC[C@H](C)NC(=O)C(=O)NCCC1CCCC1 4705202 NONNYHABOPXTQI-JTQLQIEISA-N 240.347 1.598 0 40 BDAB CCOCC[S@@](=O)CC1CCCC1 96492749 JXMCUEFVMGEXDG-ZDUSSCGKSA-N 204.335 1.962 0 40 BDAB CCCCNC(=O)N[C@@H]1CCCC[C@@H]1CO 81468608 ZXOVYDUWRZQURM-GHMZBOCLSA-N 228.336 1.637 0 40 BDAB CC(=O)Nc1nc(=O)c2ccccc2s1 18155648 IWJVWMRNUZDTCR-UHFFFAOYSA-N 220.253 1.615 0 40 BDAB O=C(C1=COCC1)N1CCC[C@H](c2ccn[nH]2)C1 72285166 JGIBRJIQLZHXQK-JTQLQIEISA-N 247.298 1.420 0 40 BDAB Clc1ccc2c(c1)OCC[C@@]21COCCN1 306146022 ZORWLAHGFBVGEW-GFCCVEGCSA-N 239.702 1.938 0 40 BDAB OCCc1cn(-c2cc(F)cc(F)c2)nn1 52221220 LSIRKIZRZRSAKW-UHFFFAOYSA-N 225.198 1.080 0 40 BDAB CCCN1C=CC(=C2N=c3ccccc3=N2)C=C1 409416127 ZRRYAERGCPZFCT-UHFFFAOYSA-N 237.306 1.904 0 40 BDAB CCOCCN1C[C@H](O)C[C@@H]1CC(C)C 217886439 CKPGDQNLDMXXFP-NWDGAFQWSA-N 215.337 1.504 0 40 BDAB Cc1nccc([C@@H]2CN(CC(C)C)CCO2)n1 72383185 ASJKPQDHKYFWRC-ZDUSSCGKSA-N 235.331 1.814 0 40 BDAB CO[C@@H]1CCN(C(=O)NC(C)(C)C)C1 234814567 PSWFAPITIZMGSI-MRVPVSSYSA-N 200.282 1.215 0 40 BDAB COC(=O)c1cccc(-n2cnnc2)c1 70461700 DHOBJSAITBISCF-UHFFFAOYSA-N 203.201 1.054 0 40 BDAB Cc1cc(CNC(=O)c2ccno2)c(C)o1 70969710 MSODJCADKHMOPE-UHFFFAOYSA-N 220.228 1.814 0 40 BDAB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc(O)cc1 71288833 JWXIYPMKGVLRTJ-UWVGGRQHSA-N 249.266 1.688 0 40 BDAB CO[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C 217461824 DTZCKGNCJSNKHK-MRVPVSSYSA-N 215.249 1.516 0 40 BDAB COC(=O)C[C@H](N)Cc1ccc(Cl)cc1 74480255 AGUHKFHVEXUODR-SNVBAGLBSA-N 227.691 1.773 0 40 BDAB CN1CCC[C@@H]1c1cccnc1N1CCNCC1 72216327 UHUYXOXQPORYMN-CYBMUJFWSA-N 246.358 1.258 0 40 BDAB COC(=O)NCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 48889309 SEZCGFAIABEBKT-IVZWLZJFSA-N 242.319 1.283 0 40 BDAB Nc1cc(-c2ccc(N3CCOCC3)cc2)n[nH]1 228913236 WAEMCFFWADLNPB-UHFFFAOYSA-N 244.298 1.496 0 40 BDAB O=C(O)c1cnc(Cc2ccc(F)cc2)nc1O 40543681 RZJOMIBUBLJSQU-UHFFFAOYSA-N 248.213 1.610 0 40 BDAB CCOc1cccc2c1N(C)C[C@H](CN)C2 83017596 VYDZZJINJXHJEH-JTQLQIEISA-N 220.316 1.653 0 40 BDAB CC(C)C[C@H](C(=O)O)[C@@H](O)C(F)(F)F 199563168 HLFFBRWLHAWACM-NTSWFWBYSA-N 214.183 1.657 0 40 BDAB COc1nn(C)c2ccc(OC[C@@H](C)O)cc12 225771816 XCVHDWKMWSCKGV-MRVPVSSYSA-N 236.271 1.342 0 40 BDAB Cn1nc(NC(=O)CCC(=O)O)c2ccccc21 95725639 GKRZLJZNQRLVIP-UHFFFAOYSA-N 247.254 1.377 0 40 BDAB C[C@H](NC[C@@]1(O)CCOC1)c1cccc(F)c1 90850333 OAYHVXMGEMTWRT-GWCFXTLKSA-N 239.290 1.628 0 40 BDAB CN(C)[C@H](CNc1ncnc2[nH]cnc12)C1CC1 91481999 HVPRVZNZSYOHQN-SECBINFHSA-N 246.318 1.105 0 40 BDAB CC(C)[C@H](N)CCN(C)C1CCN(C)CC1 96523798 HOGARXFHDOYYGB-CYBMUJFWSA-N 227.396 1.386 0 40 BDAB OC[C@H](CNc1ccccn1)Cc1ccccn1 96455827 SPBVDQIQABUXOF-LBPRGKRZSA-N 243.310 1.740 0 40 BDAB CCOC(=O)C12CCC(CN)(CC1)CC2 238302282 JXFTXLWNHHCISJ-UHFFFAOYSA-N 211.305 1.849 0 40 BDAB CCn1cc(-c2nc(C(=O)O)cs2)cn1 95093944 FFLILCBTMTXGJL-UHFFFAOYSA-N 223.257 1.725 0 40 BDAB O=C(CC1CC1)N1CCc2ccc(=O)[nH]c2CC1 96196632 UDFOOWFVTRQKBO-UHFFFAOYSA-N 246.310 1.102 0 40 BDAB Cn1nccc1-c1cc(C[C@@H]2CCNC2)ccn1 257305957 SSGABKOVKDJRPV-LBPRGKRZSA-N 242.326 1.634 0 40 BDAB CCCn1nc(C)cc1CNCc1cnn(C)c1 256049599 APLJTMPQWVEBNU-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CCc1ncc(NC(=O)[C@H](OC)C2CC2)cn1 279924190 FPGVQEOLLCVVQJ-LLVKDONJSA-N 235.287 1.403 0 40 BDAB C[C@H]1C(=O)N(c2ccc(C3CC3)cn2)C(=O)N1C 900266925 LWDKQBVHXLCATL-QMMMGPOBSA-N 245.282 1.746 0 40 BDAB COc1ccccc1C[C@@H](C(=O)O)N1CCCC1 41303023 ARFGJPBWQKSSTF-LBPRGKRZSA-N 249.310 1.787 0 40 BDAB O=C(NCC1(O)CCSCC1)c1ccoc1 75121483 VJNRMXRTHZZYMW-UHFFFAOYSA-N 241.312 1.268 0 40 BDAB C1CO[C@H](CN2CCO[C@H]3CCCC[C@H]32)C1 76710117 ANHZODBVTUMFQD-XQQFMLRXSA-N 225.332 1.809 0 40 BDAB O=C(NCc1ccccc1)[C@H]1CCCNC1 19409770 JEXYLWKDNWOPPB-LBPRGKRZSA-N 218.300 1.302 0 40 BDAB CC(C)[C@H](C(=O)O)N1C[C@@H](C)O[C@H](C)C1 101211141 IVUIOODROCAWAT-OPRDCNLKSA-N 215.293 1.205 0 40 BDAB in-vitro Cn1cc(Cl)c(Br)cc1=O 258216901 LKJVYPVTXUOJAV-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB C[C@]12CCC3(CC(=O)[C@H]1CC[C@@H]2O)OCCO3 5641478 UQQVJLNEKYIZSZ-USWWRNFRSA-N 240.299 1.260 0 40 BDAB CCCOc1ccc(CNC(N)=S)cc1 12651043 GSIHCLOLAVIQBM-UHFFFAOYSA-N 224.329 1.809 0 40 BDAB COc1cccc(N2CCN(CCCN)CC2)c1 19844132 WTPQGUKDYHOMOA-UHFFFAOYSA-N 249.358 1.166 0 40 BDAB Cc1nn(Cc2ccncc2)c(C)c1N 19869411 UZXIFWYDQVOTKM-UHFFFAOYSA-N 202.261 1.525 0 40 BDAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)NC2=O 3886059 WEMSWZNPULDTJM-HQJQHLMTSA-N 210.277 1.411 0 40 BDAB in-vitro CC(C)OC(=O)c1ccc2c(c1)OCO2 6159866 YVDKGPTVSMEOCL-UHFFFAOYSA-N 208.213 1.981 0 40 BDAB CC1=Nn2c(nnc2C(C)C)S[C@H]1C(=O)O 11729762 IUEVQYDZTQPTCV-ZCFIWIBFSA-N 240.288 1.184 0 40 BDAB C[C@H]1CN(CC(=O)c2ccc[nH]2)C[C@H](C)O1 28664553 BQFVNJIRCLGVLM-UWVGGRQHSA-N 222.288 1.307 0 40 BDAB CC(=O)c1ccc(OCC(=O)NCC2CC2)cc1 19470891 MFAXSTABDYSSLI-UHFFFAOYSA-N 247.294 1.794 0 40 BDAB CC(=O)N[C@H](C)C(=O)NCc1ccc(C)cc1 12853768 OPQKDARMCMCKJY-SNVBAGLBSA-N 234.299 1.136 0 40 BDAB O=C(c1ccccc1)N1C[C@H]2[C@@H](O)CCC[C@H]2C1 96054560 SBQFMXIPODLGRI-MJBXVCDLSA-N 245.322 1.920 0 40 BDAB CCOc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1 1750550 FEOVMWQPLBPEKO-UHFFFAOYSA-N 246.266 1.053 0 40 BDAB Cn1cc(-c2ccccc2)cc1C(N)=O 585362096 MPLYBRWFSPPQTL-UHFFFAOYSA-N 200.241 1.791 0 40 BDAB O=C(O)c1c(Cl)c2ccccc2[nH]c1=O 368714 NTCNBKQOUPVIJW-UHFFFAOYSA-N 223.615 1.880 0 40 BDAB in-vitro CC1(C)[C@H]2CC[C@]13CNS(=O)(=O)[C@H]3C2 100003007 STJNBFBNHBGLRO-OYNCUSHFSA-N 215.318 1.114 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@H]2C=C[C@H]1C2 100395266 NQIZWJGHIYDHRL-YUMQZZPRSA-N 209.245 1.708 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H]2O 101328901 TZYFUEGUSGTHRA-VGMNWLOBSA-N 213.277 1.377 0 40 BDAB in-vitro COCCn1c(=S)[nH]c2ccsc2c1=O 21950336 JBZIESYRUFXOSA-UHFFFAOYSA-N 242.325 1.767 0 40 BDAB NCCN1CCN(c2ccccc2Cl)CC1 21948434 BHSUUUBLBZJLAU-UHFFFAOYSA-N 239.750 1.421 0 40 BDAB CCc1nc2sc(C)cc2c(=O)n1CCO 523383 CPUFPMCPAIWSLB-UHFFFAOYSA-N 238.312 1.321 0 40 BDAB C[C@@H](NC(=O)CCC1CCCC1)C(=O)O 22223029 DDESLMXTQUNWAW-MRVPVSSYSA-N 213.277 1.546 0 40 BDAB CCOC(=O)c1c(C)nn(-c2ccccc2)c1N 37420 UHGWASXMFNXBBA-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CC(C)Cc1nnc(NS(C)(=O)=O)s1 378601 PTZWEQUWMCMDQG-UHFFFAOYSA-N 235.334 1.108 0 40 BDAB CCOC(=O)c1cccc(N2C(=O)C=CC2=O)c1 450335 BWBMHFKBKOTGHK-UHFFFAOYSA-N 245.234 1.293 0 40 BDAB C[C@H](C(=O)O)[C@@H]1Sc2ccccc2NC1=O 712159 ZHJBCDJUOASXOM-RCOVLWMOSA-N 237.280 1.820 0 40 BDAB CNC(=O)Nc1nnc(C(C)(C)C)s1 3120010 QNZVDHFCJIENKD-UHFFFAOYSA-N 214.294 1.587 0 40 BDAB CCCC(OC)=C(C(=O)OCC)C(=O)OCC 1563494 BRBRNLAJTJPXBH-UHFFFAOYSA-N 244.287 1.813 0 40 BDAB C[C@@H](O)[C@@H](C)SCC(=O)NCc1ccco1 79069000 MVPRSGFZXTUAJH-RKDXNWHRSA-N 243.328 1.398 0 40 BDAB CCc1ccccc1N[C@@H]1C=CS(=O)(=O)C1 1252250 TVQUNGCEFUUJGM-LLVKDONJSA-N 237.324 1.972 0 40 BDAB CC(C)[C@@](C)(C(N)=O)N(C)C(=O)c1ccccc1 3850901 NSJFOVJUDVINHH-AWEZNQCLSA-N 248.326 1.659 0 40 BDAB biogenic Cc1cccc(-n2ccc(=O)c(C(=O)O)n2)c1 6759555 JWMOMMYQYRFNNJ-UHFFFAOYSA-N 230.223 1.239 0 40 BDAB COc1ccnc(N[C@@H](C)c2cnn(C)c2C)n1 25570703 GAOCIVQFXVDXBD-QMMMGPOBSA-N 247.302 1.700 0 40 BDAB O=C(O[C@H]1CCOC1)[C@H]1CCCc2[nH]ncc21 95411661 MIRUMTMIZMOPLK-IUCAKERBSA-N 236.271 1.162 0 40 BDAB COC(=O)C1=C[C@@H]2C[C@H]1[C@]13O[C@]21[C@H]1C=C[C@H]3C1 101050141 BZEWGLLZWGCJIE-IBSUPOMDSA-N 230.263 1.449 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(F)ccc1F 28211049 MPDAXTQAYRUFJR-SSDOTTSWSA-N 229.226 1.730 0 40 BDAB C[C@H](NC(=O)c1cnccn1)c1ccccn1 28781276 CVKRIMJZTLSGFG-VIFPVBQESA-N 228.255 1.363 0 40 BDAB O=C(CO)Nc1cccc(C(F)(F)F)c1 11638761 JVUDHJXWDNFWPU-UHFFFAOYSA-N 219.162 1.636 0 40 BDAB Cc1ccccc1OCn1ccc(C(=O)O)n1 2554063 RZUXYMCOMNLXBT-UHFFFAOYSA-N 232.239 1.926 0 40 BDAB in-vitro Cc1nc(N2CCCC2)sc1C(=O)O 12243773 BDGXYESYCPEQEQ-UHFFFAOYSA-N 212.274 1.750 0 40 BDAB COC(=O)c1c[nH]c2cc(OC)ccc12 47202404 JBRYVSINLJPRSP-UHFFFAOYSA-N 205.213 1.963 0 40 BDAB in-vitro Cc1cc(=O)[nH]c(CN2C[C@@H](C)C[C@@H](C)C2)n1 12667080 LGGCXDXBASLRDT-AOOOYVTPSA-N 235.331 1.556 0 40 BDAB COCCSc1nnc(NC2CC2)s1 12774985 JLGCNVZVBGYZNR-UHFFFAOYSA-N 231.346 1.851 0 40 BDAB CC1=CC[C@H]2CN(CCN(C)C)C[C@@H]2C1 22580376 WVYNZNQOWJKLQW-STQMWFEESA-N 208.349 1.836 0 40 BDAB CC(C)NC(=O)[C@@H](C)NC(=O)c1ccccc1 12889690 GGALWRYGWZDNPJ-SNVBAGLBSA-N 234.299 1.330 0 40 BDAB CC1(C)OC(=O)c2c(C(=O)O)cccc21 3473052 XQCLRXZPFMPKDQ-UHFFFAOYSA-N 206.197 1.790 0 40 BDAB in-vitro C[C@@H]1C[C@@H](c2cccc(F)c2)N(CC(N)=O)C1 75843348 HXBIWYGEQCCBAI-SKDRFNHKSA-N 236.290 1.694 0 40 BDAB COC(=O)c1cn(CCOc2ccccc2)nn1 38339961 HTNJQTYHYIBYLZ-UHFFFAOYSA-N 247.254 1.144 0 40 BDAB CCOCCCNC1=NC(C)(C)CS1 3885646 HJWBUXFVLJIYEK-UHFFFAOYSA-N 216.350 1.884 0 40 BDAB in-vitro NCc1c(Cl)cccc1-n1ccnc1 4025631 HBIDFINZRFQFBD-UHFFFAOYSA-N 207.664 1.984 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCN2)cc1 4298636 PULFEDZGBMBXBR-NSHDSACASA-N 220.272 1.386 0 40 BDAB in-vitro CCOCCN1CC[C@H](OC(C)=O)[C@H](C)C1 4338386 MHUCZGOYYLQXQM-PWSUYJOCSA-N 229.320 1.296 0 40 BDAB CCc1ccc([C@@H](C)NS(C)(=O)=O)cc1 14219150 OWGOHILPMNLFMI-SECBINFHSA-N 227.329 1.859 0 40 BDAB CC(C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 4647148 JCMHNFKSHATAGJ-BDAKNGLRSA-N 211.261 1.178 0 40 BDAB Cn1c(=O)cc(C(=O)O)c2cc(F)c(F)cc21 62712344 CNAFNCVIOGIBHR-UHFFFAOYSA-N 239.177 1.515 0 40 BDAB Cc1ccsc1CNC[C@@H]1CN(C)CCO1 69371420 STMLAGAAPQBFPK-LLVKDONJSA-N 240.372 1.477 0 40 BDAB CCN(CC)C(=O)NC[C@H](N)c1ccccc1 91962065 RPHLFUOMFHFZDR-LBPRGKRZSA-N 235.331 1.738 0 40 BDAB Cc1cc(C(=O)OCc2ccoc2)cc(=O)[nH]1 97083050 CVRYMHWZMIJQLI-UHFFFAOYSA-N 233.223 1.633 0 40 BDAB CCOC(=O)N1CCC(NC2CC=CC2)CC1 97036858 MPXWXIOKTHBYRB-UHFFFAOYSA-N 238.331 1.916 0 40 BDAB Cc1nn(C)c(C)c1CNC[C@@H]1CCC=CO1 92325586 SPEVVSBGFRIGHV-LBPRGKRZSA-N 235.331 1.819 0 40 BDAB O=c1[nH]c2cccc(F)c2c(=O)n1C1CCCC1 229006719 LEXUZWOVPDXOCV-UHFFFAOYSA-N 248.257 1.944 0 40 BDAB O=C(c1ccn(C2CCCC2)n1)N1CCOCC1 28575360 WFRJUQIVGHTVJC-UHFFFAOYSA-N 249.314 1.471 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@@H](N)CS2)C1 306145682 NLXUFFJGHBSUJP-MRVPVSSYSA-N 244.360 1.440 0 40 BDAB O=C(O)[C@H](c1cccnc1)N1CCCCC1 37362108 UTIAPIABDSTTRD-NSHDSACASA-N 220.272 1.693 0 40 BDAB COc1ccc(C(=O)N(C)C)cc1OC 1695051 WSSLDBVWUSSAGE-UHFFFAOYSA-N 209.245 1.406 0 40 BDAB biogenic O=C(O)CCSCCSCCC(=O)O 1753095 GNMCEWMUFTZBKH-UHFFFAOYSA-N 238.330 1.402 0 40 BDAB biogenic NC[C@@H](CC(=O)N1CCCC1)c1ccco1 62702214 FDNLHUXMCGESPI-SNVBAGLBSA-N 222.288 1.334 0 40 BDAB O=C(O)[C@H]1C[C@H](C(F)(F)F)Cn2ccnc21 521401272 ISEMOGUSFGHRTP-WDSKDSINSA-N 234.177 1.634 0 40 BDAB CN1C[C@@H](CO)[C@H](c2ccccc2F)C1 217672247 XTRXJCILCOVILR-GXSJLCMTSA-N 209.264 1.463 0 40 BDAB O=C(CCCCCNc1ncccn1)NC1CC1 79488532 SLACFNLARZWACE-UHFFFAOYSA-N 248.330 1.728 0 40 BDAB OC1=Nc2n[nH]cc2[C@H](c2cccnc2)C1 31810314 LCJRQSLPTRAJKS-QMMMGPOBSA-N 214.228 1.928 0 40 BDAB Nc1nc(CC(=O)NCc2ccccc2)cs1 32501109 NVRTYZOETMURBX-UHFFFAOYSA-N 247.323 1.584 0 40 BDAB CCc1cc2c(NN)nc(C)nc2s1 31863445 HZRBULBHJTWAND-UHFFFAOYSA-N 208.290 1.848 0 40 BDAB CC(C)N(Cc1ccncc1)C(=O)[C@H](C)N 79421859 AEHLZWXWXWGGQG-JTQLQIEISA-N 221.304 1.166 0 40 BDAB OCC(CO)CCCCOCc1ccccc1 39020378 NBPCBCYUQCIXBX-UHFFFAOYSA-N 238.327 1.974 0 40 BDAB O=C(NCc1ccccc1)N[C@H]1CCC[C@@H](O)C1 75156832 AQBWQRAPVHVLDS-QWHCGFSZSA-N 248.326 1.789 0 40 BDAB C[C@@H](N)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208855 CABIRYRCSXLJTD-HRDYMLBCSA-N 232.299 1.681 0 40 BDAB Fc1ccc(CNC[C@@H]2CCCN2)cc1 72203806 KFWLYOJLJJSZDN-LBPRGKRZSA-N 208.280 1.667 0 40 BDAB CCOCCCN1CCN[C@@H]2CCC[C@H]21 218841903 XMJKNXPALFVAJK-VXGBXAGGSA-N 212.337 1.239 0 40 BDAB Cn1nccc1NC(=O)NCCn1cccc1 195569159 KEAFFDAOISMDOD-UHFFFAOYSA-N 233.275 1.043 0 40 BDAB Cc1nnc2ccc(-c3nc(C4CC4)no3)cn12 264595217 JXDWCIULJBWXPZ-UHFFFAOYSA-N 241.254 1.965 0 40 BDAB Cc1ccc2c(c1)O[C@@H](C)CN2CC(N)=O 84207997 PTERSQLCODCVEQ-VIFPVBQESA-N 220.272 1.068 0 40 BDAB Cc1cc(N[C@@H](CO)C(C)C)nc(Cl)n1 86127491 FQLCNYGUNMPRGE-QMMMGPOBSA-N 229.711 1.867 0 40 BDAB O=C(OC[C@@H]1CCNC1)c1cc(Cl)ccn1 42768390 KRUCOXLUVJJTBP-MRVPVSSYSA-N 240.690 1.501 0 40 BDAB COC(=O)[C@@H](O)[C@@H](C)c1ccccc1F 85445723 GYFYJRXNMPBNSZ-XVKPBYJWSA-N 212.220 1.463 0 40 BDAB O=C(CC[C@@H]1CCCN1)N1CCCCC1 95095611 KZIMAPNGMGJOMM-NSHDSACASA-N 210.321 1.531 0 40 BDAB CN1CC[C@@]2(c3ccccc3)CCNC[C@H]12 96251808 HMPCVUFHIWQIKI-UONOGXRCSA-N 216.328 1.622 0 40 BDAB COC(=O)c1cc(OC2CCCC2)no1 96529587 RQGWVQACTOBGEN-UHFFFAOYSA-N 211.217 1.783 0 40 BDAB Cc1nc(N)c2cn(CC(C)C)cc2n1 96524211 PMFFOMBOVOQNKV-UHFFFAOYSA-N 204.277 1.978 0 40 BDAB O=c1[nH]ncc2cc(Br)cnc12 95831403 DFJTZYVLCLRQQB-UHFFFAOYSA-N 226.033 1.081 0 40 BDAB c1c[nH]c(-c2nccnc2C[C@@H]2CCCNC2)n1 257309285 UAIHBZXKQHHURR-JTQLQIEISA-N 243.314 1.409 0 40 BDAB Cc1nn(C(C)C)cc1CNCc1ccnn1C 256050760 GJQRCQXXUVEMFD-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB O=C(O)CNC(=O)CC1CC(c2ccccc2)C1 263320424 IUSVWAAZNNUKFG-UHFFFAOYSA-N 247.294 1.771 0 40 BDAB O=C(N[C@@H]1C[C@H]1c1ccsc1)c1ncc[nH]1 530002405 KJBJRHUZDSXWAD-DTWKUNHWSA-N 233.296 1.757 0 40 BDAB Cn1ccnc1-c1noc(C(C)(C)F)n1 273874721 KLPGVNXNXDOQQB-UHFFFAOYSA-N 210.212 1.675 0 40 BDAB CCC1(NS(=O)(=O)c2ccoc2)CC1 295223603 HRRGKYHBMRERGC-UHFFFAOYSA-N 215.274 1.501 0 40 BDAB COC[C@H](C)NC(=O)Nc1nnc(C)s1 44935586 HEZFWYRIWBEVPD-YFKPBYRVSA-N 230.293 1.003 0 40 BDAB CCCNc1ccc(CN2CCN(C)CC2)cn1 50792330 MXYJRSZZCTVRNI-UHFFFAOYSA-N 248.374 1.651 0 40 BDAB in-vitro O=C1CCc2nc(Br)ccc21 95761760 BWTAHLYJRTXVDQ-UHFFFAOYSA-N 212.046 1.973 0 40 BDAB CCn1c(S)nnc1CCn1cncc1C 1889084207 CSEACBHUEOTBDD-UHFFFAOYSA-N 237.332 1.334 0 40 BDAB CCCc1c(O)cc(OC)cc1CC(=O)O 157822 UVWPXXPOWOVWLI-UHFFFAOYSA-N 224.256 1.980 0 40 BDAB CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)O 19435821 HKMOXOCWLLDWTN-RXLGXGPVSA-N 229.301 1.329 0 40 BDAB in-vitro CCOC(=O)CCCn1nccc1C(=O)OC 12395924 MYNQDNVSRXRREG-UHFFFAOYSA-N 240.259 1.013 0 40 BDAB CC(=O)c1cccc(NC(=O)N(C)C)c1 5379294 CPWQVHBZSBZUPJ-UHFFFAOYSA-N 206.245 1.983 0 40 BDAB CC(=O)Nc1nc2ccccc2n1C(C)=O 5481096 MEARWVRYXOHXPQ-UHFFFAOYSA-N 217.228 1.655 0 40 BDAB CCOc1cccc(O[C@@H]2CCNC2)c1 14632287 HSAXURXXFADKCT-GFCCVEGCSA-N 207.273 1.826 0 40 BDAB CSc1nc(NC(=O)c2cccs2)n[nH]1 16248686 RGADOQLKUCCKQB-UHFFFAOYSA-N 240.313 1.840 0 40 BDAB Cc1cc(=O)n2nc(-c3ccco3)cc2[nH]1 17951303 MBYQFMXRWMIVKW-UHFFFAOYSA-N 215.212 1.591 0 40 BDAB OCCN1CC(Cc2nccc3cc[nH]c23)C1 205677448 DBQZWMWIRKRTLJ-UHFFFAOYSA-N 231.299 1.030 0 40 BDAB O=Cc1ccc(N2CCNCC2)c(F)c1 14628780 WWTQPJFMGTYHTQ-UHFFFAOYSA-N 208.236 1.048 0 40 BDAB in-vitro O=Cc1ccnc(N2CCSCC2)c1 19851007 XESFZSHCANCGBY-UHFFFAOYSA-N 208.286 1.447 0 40 BDAB in-vitro CN(C)c1ccc(C(=O)Nc2cnn(C)c2)cn1 25310333 UPWYKTNTYOLVBG-UHFFFAOYSA-N 245.286 1.133 0 40 BDAB O=C(O)c1ccc(C(=O)N2CCCC2)cc1 34569495 RHWLIPUKNHPPJJ-UHFFFAOYSA-N 219.240 1.621 0 40 BDAB O=C1Nc2cc(Br)ccc2[C@H]1O 100641081 VXOHMTIZHYANEN-SSDOTTSWSA-N 228.045 1.435 0 40 BDAB in-vitro CN(C)CCCNC(=O)Cc1ccc(F)cc1 47652859 IGWVTVHBJRIWMB-UHFFFAOYSA-N 238.306 1.436 0 40 BDAB COc1ccc(C(=O)NCCN(C)C)cc1C 74946510 SQOVEIJGRAVHGC-UHFFFAOYSA-N 236.315 1.295 0 40 BDAB COC(=O)CCc1ccc2c(c1)CCC(=O)N2 3844933 ZIHNYJYDDIIZCK-UHFFFAOYSA-N 233.267 1.677 0 40 BDAB biogenic COc1ccc(-n2cccn2)c(C(=O)O)c1 40449001 WKIHMOIUVBGYTC-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB CC(C)(CO)c1cc(C(F)(F)F)[nH]n1 54176 VYHXIFJXZWWKIX-UHFFFAOYSA-N 208.183 1.698 0 40 BDAB CC(C)c1cc(C(=O)O)nc2[nH][nH]c(=O)c12 100476197 WZSGQOKSYHUKIN-UHFFFAOYSA-N 221.216 1.073 0 40 BDAB CC(C)(CO)N1C(=O)c2ccccc2C1=O 348497 BVOZNWIHPNVREJ-UHFFFAOYSA-N 219.240 1.054 0 40 BDAB in-vitro CC1(C)C[C@H](C(=O)Nc2ccccc2)C(=O)O1 345760 SNUOYWCSSPFJLQ-SNVBAGLBSA-N 233.267 1.967 0 40 BDAB O=C(Nc1ccccn1)[C@@H]1CC(=O)N(C2CC2)C1 41980257 LXVGNKZOWRMXDT-SECBINFHSA-N 245.282 1.031 0 40 BDAB Cc1cccc(CC(=O)N2CCC[C@@H]2CN)c1 104316716 XPFKQVJBGBQSCN-CYBMUJFWSA-N 232.327 1.487 0 40 BDAB C[C@H](Cn1ccnc1)NC(=O)c1ccccn1 42511353 DTBHZLKDHKNCIY-SNVBAGLBSA-N 230.271 1.097 0 40 BDAB O=C(O)CCC[C@@H]1CC[C@H]2NC(=O)N[C@H]2C1 4428715 LRUOIOPHUZRRFN-HLTSFMKQSA-N 226.276 1.091 0 40 BDAB CC[C@H](C)OC(=O)C[C@@H](O)C(=O)O[C@@H](C)CC 4726741 ZIMBBQCBXSMSPH-LPEHRKFASA-N 246.303 1.421 0 40 BDAB COc1c(C)cc(C)cc1C[C@H](N)C(=O)O 6201409 HBGDDRBHYRGQOO-JTQLQIEISA-N 223.272 1.266 0 40 BDAB CS(=O)(=O)Nc1c(F)cccc1F 8169559 ZFQCYFPBRXKTAJ-UHFFFAOYSA-N 207.201 1.336 0 40 BDAB O=C(NC[C@@H](O)c1ccccc1)c1cnsn1 35687478 RGBZTIDNPPXESF-SNVBAGLBSA-N 249.295 1.002 0 40 BDAB CNc1nc(C)cc(NCCCCCCN)n1 8731115 OOHFPELGXVPJTE-UHFFFAOYSA-N 237.351 1.758 0 40 BDAB CC(C)c1nc2nc3c(cn2n1)C(=O)CCC3 8731906 OVLSFRIUSGAQHR-UHFFFAOYSA-N 230.271 1.767 0 40 BDAB CC(=O)N[C@@]12CC[C@](C)(C(=O)C1)C2(C)C 103707877 CSFATJKXDPFPRR-NEPJUHHUSA-N 209.289 1.660 0 40 BDAB CC(=O)O[C@H]1C[C@@]23CCC(=O)[C@]2(CC3)C1 103942639 MBJGYHLAVUJWFC-DLOVCJGASA-N 208.257 1.841 0 40 BDAB NC[C@@H](c1ccc(F)cc1F)N1CCOCC1 22170273 HNBKRBNCOPFYKB-LBPRGKRZSA-N 242.269 1.297 0 40 BDAB CC[C@H](CCO)NC(=O)c1cscc1C 95439943 LBXAOGPVAHTIGL-SECBINFHSA-N 227.329 1.947 0 40 BDAB CCn1cc(CNc2cn(C)nc2C)cn1 20350944 IEAXGUPWHGTUIL-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB N[C@@H]1CCN(C(=O)c2cccc3[nH]ccc23)C1 50228777 DJPZDSDAIPIIRN-SECBINFHSA-N 229.283 1.341 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(F)cc2)CCO1 37489268 LUXQRVKOGUVBRW-SECBINFHSA-N 223.247 1.687 0 40 BDAB O=C(C1CCC1)N(CCO)Cc1ccccc1 48132650 VPGSVPJUOXYQMN-UHFFFAOYSA-N 233.311 1.808 0 40 BDAB O=C(CCN1C(=O)[C@H]2C[C@H]2C1=O)c1ccccc1 13400600 WGXNVVAELKLOLK-PHIMTYICSA-N 243.262 1.264 0 40 BDAB CN(C)C(=O)c1ccc(-n2cccc2)nc1 64552802 LRHLQPKCBKTNMZ-UHFFFAOYSA-N 215.256 1.574 0 40 BDAB CCOCCSc1nnnn1C1CCCC1 96979075 QYWQQLWCGKENSO-UHFFFAOYSA-N 242.348 1.917 0 40 BDAB C[C@H]1CN(C(=O)Nc2ccnn2C)C[C@@H](C)O1 97099976 HIGOQTKMAGYXSB-DTORHVGOSA-N 238.291 1.061 0 40 BDAB C[C@@H](NC(=O)Cn1cccn1)c1cccnc1 65422740 RRZYGVVYMAANJF-SNVBAGLBSA-N 230.271 1.156 0 40 BDAB CCNC(=O)CCNCCC1=CCCCC1 19736971 VGTBTTSOFFVETJ-UHFFFAOYSA-N 224.348 1.993 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)CCC(=O)O)[C@@H]1C 4601944 IVWRIOWFEJWQBO-OPRDCNLKSA-N 227.304 1.792 0 40 BDAB CCCCCN1CC(=O)N[C@H]1c1ccccn1 97052896 QQLUDZROXHBRRZ-CYBMUJFWSA-N 233.315 1.702 0 40 BDAB CC(C)[C@H]1Nc2ccc(C(=O)O)cc2NC1=O 6707783 CNVVKYUSJLGLKB-SNVBAGLBSA-N 234.255 1.773 0 40 BDAB COCCN(C)c1ncc(Br)cn1 67119801 ARALLLCLKIWBDY-UHFFFAOYSA-N 246.108 1.322 0 40 BDAB CCC[C@H](C)c1cc(NC(=O)COC)[nH]n1 96440769 JOSLMRAGBVZWGS-QMMMGPOBSA-N 225.292 1.898 0 40 BDAB CCc1ccc(NC(=S)NCCCO)cc1 16215827 RJOZSJUPABEZRB-UHFFFAOYSA-N 238.356 1.918 0 40 BDAB CCOc1cc(CNCCOC)ccc1OC 8254350 AQMKASMWCHHWBJ-UHFFFAOYSA-N 239.315 1.830 0 40 BDAB CCNC(=O)c1c[nH]nc1-c1ccccc1 70193533 ZDIIBWDTNHXVEA-UHFFFAOYSA-N 215.256 1.826 0 40 BDAB OC[C@@H](Cc1ccccc1)N[C@H]1CCCOC1 70464929 SQQOZGWYUZBXOB-UONOGXRCSA-N 235.327 1.359 0 40 BDAB CCN(C)C[C@@H]1CCN(C(=O)NC2CC2)C1 72304815 PPDISSDDXBCSBR-JTQLQIEISA-N 225.336 1.132 0 40 BDAB Cc1noc(C)c1NC(=O)NC[C@H]1CCCO1 95947699 GZSGERXWAAHRMR-SECBINFHSA-N 239.275 1.592 0 40 BDAB Cc1ccnn1CC(=O)N1C[C@H](C)C[C@@H](C)C1 28575843 YWWJMVUNPUVZQF-GHMZBOCLSA-N 235.331 1.696 0 40 BDAB CCCCNC(=O)Cc1cccc(N)c1 20155011 PXQLJDGPHILLLK-UHFFFAOYSA-N 206.289 1.728 0 40 BDAB COc1ccc(C2=NO[C@H](CN)C2)cc1 69978444 WOBMISYQRUBEMF-JTQLQIEISA-N 206.245 1.147 0 40 BDAB CCN(CC)S(=O)(=O)c1cnccc1S 72210640 KXKUPFASJXPVLK-UHFFFAOYSA-N 246.357 1.401 0 40 BDAB CCOC(=O)C1=C(O)c2cnccc2NC(=O)C1 71186572 BUEJYPBMAFVGNW-UHFFFAOYSA-N 248.238 1.256 0 40 BDAB COCCNC(=O)N1CCCCCC1 36179353 NPYPTHQDKDJBMC-UHFFFAOYSA-N 200.282 1.218 0 40 BDAB O=C(O)CCn1nccc1Br 211971195 BTZHWBSLGSXVIB-UHFFFAOYSA-N 219.038 1.120 0 40 BDAB Fc1ccc(OC2CNC2)c(Br)c1 38580879 FUXVAGGOBMYPDV-UHFFFAOYSA-N 246.079 1.939 0 40 BDAB NCC(=O)N(Cc1cccc(Cl)c1)C1CC1 32090341 NTWHERMEKLJGDZ-UHFFFAOYSA-N 238.718 1.790 0 40 BDAB CCOC(=O)[C@H]1CCN[C@@H]1c1ccccc1 82110832 PXFPDTOVEBHWER-NWDGAFQWSA-N 219.284 1.900 0 40 BDAB CCCCNC(=O)c1csc(NC(C)=O)n1 40088810 JRRDAWZNSJHIFA-UHFFFAOYSA-N 241.316 1.631 0 40 BDAB CN(C)C(=O)c1ccc2nc(Cl)n(C)c2c1 222543771 JYWAJRYKBAYADF-UHFFFAOYSA-N 237.690 1.929 0 40 BDAB CCn1c(CCOC)ccc1C(=O)OC 226030209 FVNXSCZNLSUOHC-UHFFFAOYSA-N 211.261 1.484 0 40 BDAB C[C@H](NC(=O)c1cc(N)n[nH]1)c1ccccc1 80634540 DXBRZNFIJLVDNP-QMMMGPOBSA-N 230.271 1.483 0 40 BDAB COCCNCCOc1cnc2ccccc2c1 85391341 BPCHYJQMOARZIF-UHFFFAOYSA-N 246.310 1.850 0 40 BDAB c1cc(CNc2ncnc3[nH]ncc23)ccn1 46087774 WVADXQGWIGHWAT-UHFFFAOYSA-N 226.243 1.360 0 40 BDAB COC(=O)c1nc(C)cc(Br)n1 85447137 UFNZUMOTOXBPNT-UHFFFAOYSA-N 231.049 1.334 0 40 BDAB O=C(O)c1nn[nH]c1Oc1ccccc1F 225810176 FAYWVJFEEPUXRQ-UHFFFAOYSA-N 223.163 1.434 0 40 BDAB O=C(O)c1cnc(O[C@@H]2CCOC2)c(Cl)c1 82453235 GCAKKYPDSDVHKB-SSDOTTSWSA-N 243.646 1.601 0 40 BDAB O=C(NCc1ccccc1)[C@H]1CCCCCN1 80993138 OXQFOOZJQDWKBW-CYBMUJFWSA-N 232.327 1.835 0 40 BDAB CC[C@@H](C(=O)NC[C@@H]1CO1)c1ccccc1 95097076 YKYRAHICBRTURJ-VXGBXAGGSA-N 219.284 1.695 0 40 BDAB O=c1ccc2c([nH]1)CC[C@H](NCc1ccco1)C2 96067512 UCKSAYBLXORMPP-NSHDSACASA-N 244.294 1.615 0 40 BDAB CCOc1ncnc2c1CCN(CC1CC1)CC2 96058772 MPEACDAZXSLTBN-UHFFFAOYSA-N 247.342 1.686 0 40 BDAB c1c2c(nn1CC1CC1)C[C@H]1CC[C@@H]2N1 96510247 PJWQIDGDXDDCMB-KOLCDFICSA-N 203.289 1.642 0 40 BDAB c1ccc2c(CN3CCCNCC3)n[nH]c2c1 96523656 XXEGZEHXKYDKTA-UHFFFAOYSA-N 230.315 1.358 0 40 BDAB CCN(CC(=O)O)C(=O)CCc1ccc(C)o1 96480077 SVXMVVYSTZLQOD-UHFFFAOYSA-N 239.271 1.454 0 40 BDAB C[C@@](Cl)([C@H](O)c1ccccc1)S(C)(=O)=O 96520216 XQHIGWANRXQGCW-ZJUUUORDSA-N 248.731 1.720 0 40 BDAB CO[C@@H](C)c1nc(Cc2noc(C)n2)no1 96405240 OOXZWDNCSZZMSY-YFKPBYRVSA-N 224.220 1.059 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@H]2NC(=O)C[C@@H]21 96245650 LVEFXTYMVAJTLM-NEPJUHHUSA-N 244.294 1.098 0 40 BDAB Cc1cncc(S(=O)(=O)C(F)(F)F)c1 252510145 ZCINCAJKVWDKHB-UHFFFAOYSA-N 225.191 1.684 0 40 BDAB CC[C@H](C)NC(=O)c1ccc2c(c1)OCO2 30188 TTWSVSHYHPFWAE-QMMMGPOBSA-N 221.256 1.944 0 40 BDAB CNC(=O)[C@@H](C)n1cccc1Br 575410788 IAJNUFVFWZSJSO-ZCFIWIBFSA-N 231.093 1.558 0 40 BDAB O=C([C@H]1CCCO1)N1CCC[C@H](n2cccn2)C1 69432120 ULBYBIIKSQLZRP-NWDGAFQWSA-N 249.314 1.226 0 40 BDAB CN(C)c1cc(N2CC=CCC2)ncn1 893102777 DQPMSBHJJZTNLO-UHFFFAOYSA-N 204.277 1.309 0 40 BDAB CCOC(=O)c1cnn2cc(O)ccc12 95628515 JGRGVINNXUTEDW-UHFFFAOYSA-N 206.201 1.217 0 40 BDAB O=C(C1=CCCCCC1)N1CCCS1(=O)=O 97164050 FZCDIWMCTRVROQ-UHFFFAOYSA-N 243.328 1.439 0 40 BDAB CC(C)(O)[C@H]1CCCN1C[C@@H]1CCOC1 96485270 FYKVCLZELDVPPY-WDEREUQCSA-N 213.321 1.258 0 40 BDAB Cc1nccn1Cc1cccc(C(=O)O)c1 19442493 QTIRBHOSDDRFBE-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB in-vitro CC(C)(C)OC(=O)Nc1c(N)cnn1CCF 1548918736 GCAKLISJUCSIBH-UHFFFAOYSA-N 244.270 1.782 0 40 BDAB Cc1cc(O[C@@H]2CCC[C@H]2N)nnc1C 1888834114 NOAVPLWPEZAHLH-NXEZZACHSA-N 207.277 1.352 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21 12363875 MOUDGOQQAUDGFJ-BKFJMODKSA-N 203.241 1.027 0 40 BDAB CN1C(=O)N/C(=C/c2ccccc2F)C1=O 8091640 ZYPAMKGPALLWSR-RMKNXTFCSA-N 220.203 1.348 0 40 BDAB C[C@@H](c1ccccc1)n1ccnc1CO 5503442 NGIAAMYRVWHVOB-JTQLQIEISA-N 202.257 1.985 0 40 BDAB Cn1ccnc1-c1nccnc1C1CCNCC1 205690252 BPXJLWAYAHJWOM-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB CC(C)[C@H](C(=O)O)n1nnc(-c2ccccc2)n1 19817852 FGAZTRCSRQPMET-SNVBAGLBSA-N 246.270 1.622 0 40 BDAB in-vitro Cc1ccc(C(=O)Nc2ccn(C)n2)o1 24472511 PRASXAKDVFXIIG-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB Nc1c(Cl)ncnc1NCCCCCO 1610727 FVSTUIFFPGEDSV-UHFFFAOYSA-N 230.699 1.287 0 40 BDAB c1cnc(NC[C@@H]2COc3ccccc3O2)nc1 3342165 AUIGOJUIPXDUJU-SNVBAGLBSA-N 243.266 1.729 0 40 BDAB COc1ccccc1Cn1ccnc1CN 51003981 FIHXKDCRRNESIH-UHFFFAOYSA-N 217.272 1.399 0 40 BDAB CN1CCC(CC(=O)N2CCCC2)CC1 74920892 QYHUHZFHMNSORZ-UHFFFAOYSA-N 210.321 1.341 0 40 BDAB CN1CCC2(C1)CN(C(=O)CCc1ccc[nH]1)C2 1565549545 ZLSYJCSIVKOAGE-UHFFFAOYSA-N 247.342 1.111 0 40 BDAB CCCCSc1nc2[nH]ncc2c(=O)[nH]1 13116797 KDXKXYOWAMEDIA-UHFFFAOYSA-N 224.289 1.538 0 40 BDAB Clc1cncc([C@@H]2CN3CCC2CC3)n1 5359 SVYQJDWKZFJOEJ-SECBINFHSA-N 223.707 1.939 0 40 BDAB COC(=O)N1c2ccccc2NC(=O)C[C@H]1C 268891 QTQYSOSHLWIANT-MRVPVSSYSA-N 234.255 1.990 0 40 BDAB O=C(c1ccsc1)N1CCCNCC1 22149702 BGMZMGXAACFFEH-UHFFFAOYSA-N 210.302 1.184 0 40 BDAB in-vitro COc1ccc(CNC(=O)c2cc(C)n[nH]2)cn1 54150716 JJSAOAGKDSBQOH-UHFFFAOYSA-N 246.270 1.052 0 40 BDAB Cc1nccn1C[C@@H](O)COc1ccccc1 72648 RHTXCFRIEYHAHM-GFCCVEGCSA-N 232.283 1.631 0 40 BDAB COc1ccccc1CC1(CN)CCOCC1 61673986 MOGMNLTWBKPRDR-UHFFFAOYSA-N 235.327 1.993 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)c1cnccn1 418330 FBMILJJUJBMSLK-VHSXEESVSA-N 219.288 1.785 0 40 BDAB C[C@@H](Sc1ncc[nH]1)C(=O)N1CCCC1 78931943 NLEWQPRBEARQTP-MRVPVSSYSA-N 225.317 1.513 0 40 BDAB CC(=O)NC(=S)Nc1cccc(C(C)=O)c1 1480411 MIBXKDPOWKIVFN-UHFFFAOYSA-N 236.296 1.722 0 40 BDAB CC(=O)Oc1ccc(OC(C)=O)c(C(=O)O)c1 1641161 ATWGXJGRRXIETI-UHFFFAOYSA-N 238.195 1.235 0 40 BDAB O=C(NCCc1ccccn1)Nc1nncs1 43130510 SSJRRDISJRXEFI-UHFFFAOYSA-N 249.299 1.297 0 40 BDAB COc1ccccc1NC1=NC(=O)CS1 2776282 YIMLMMVCNBVYSR-UHFFFAOYSA-N 222.269 1.737 0 40 BDAB Cc1ccccc1N1C(=O)CS[C@H](C)C1=O 1396978 GACJKKTYVHYZGJ-SECBINFHSA-N 235.308 1.990 0 40 BDAB CC1(C)OC(=O)[C@H]2C(=O)O[C@@]3(C)CC[C@H]1[C@@H]2C3 4110983 BOGWRXDLEWNHCD-YFBYITSOSA-N 238.283 1.670 0 40 BDAB C[C@@H](C(=O)NC1CCCC1)n1cccn1 44667584 GFNYWTQVNMOULD-VIFPVBQESA-N 207.277 1.503 0 40 BDAB NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1 3290567 STCOMPMUBCGSFY-UHFFFAOYSA-N 248.065 1.636 0 40 BDAB CCn1cc(C(=O)Nc2nc(C)cs2)cn1 27938291 LTWWUWPWIPIAMJ-UHFFFAOYSA-N 236.300 1.920 0 40 BDAB CC[C@@H](NC(=O)[C@H](C)N)c1ccccc1 51628308 BVPRIMPISJNHNB-GXSJLCMTSA-N 206.289 1.601 0 40 BDAB NC1CCN(CCC(=O)Nc2ccccc2)CC1 36754353 RTCCBXUCXOWATE-UHFFFAOYSA-N 247.342 1.438 0 40 BDAB O=C(O)C1[C@H]2CC[C@@H]1[C@@H]1CC[C@H]2C1C(=O)O 104952475 OPIRQTIRXFXKOA-BBUKENPISA-N 224.256 1.454 0 40 BDAB O=C(O)c1cnc(CCc2ccccc2)nc1 26505727 RBPJCTGXYAZRMX-UHFFFAOYSA-N 228.251 1.960 0 40 BDAB COC(=O)CCN1C[C@@H]2CCC[C@H](C2)C1 103583492 UHBCTVLVGNABLA-GHMZBOCLSA-N 211.305 1.672 0 40 BDAB CC1(C)C(=O)OCCN1C(=O)c1ccccc1 12193012 AMGCRCDXRNYAAQ-UHFFFAOYSA-N 233.267 1.464 0 40 BDAB CCn1cc(CNCc2cccc(O)c2)cn1 20352533 QTIYGHFHTCZFRG-UHFFFAOYSA-N 231.299 1.898 0 40 BDAB CCCCCCNC(=O)C(=O)NCC(C)C 59507128 HPGSDRKIJCZMDJ-UHFFFAOYSA-N 228.336 1.455 0 40 BDAB CCOC[C@@H]1CCCN(c2nc(N)cs2)C1 103695351 WOLLPVRNGHMRKO-SECBINFHSA-N 241.360 1.978 0 40 BDAB CCOC(=O)c1c(C)c(C(C)=O)c(C)[nH]c1=O 22126485 MXEDJNAIRBNSPM-UHFFFAOYSA-N 237.255 1.371 0 40 BDAB c1ccc(CCNc2ccc3nnnn3n2)cc1 14068217 PSUIIYMRJBZKMM-UHFFFAOYSA-N 240.270 1.174 0 40 BDAB O=C1C[C@H](c2ccccc2F)C2=C(COC2=O)N1 5368593 FUSLRTWFVCSJJD-MRVPVSSYSA-N 247.225 1.240 0 40 BDAB Cc1ccc(N)c(OCCN2CCOCC2)c1 14629708 MUXJGUABFNLFHG-UHFFFAOYSA-N 236.315 1.288 0 40 BDAB COc1ccc(NC(=O)c2c(C)noc2C)cn1 8077943 ZRSYKDBRLHKBQZ-UHFFFAOYSA-N 247.254 1.947 0 40 BDAB c1csc(CN[C@@H]2CCc3ncnn3C2)c1 69521415 MDBFFVIZHUBUEK-SECBINFHSA-N 234.328 1.444 0 40 BDAB Cn1cc(CN2CCc3ccccc3C2)cn1 70921114 UOOSWPPOXZSTQJ-UHFFFAOYSA-N 227.311 1.978 0 40 BDAB NCc1ccc(OCCOc2ccccc2)nc1 19390193 BPESNUOOYZRCQL-UHFFFAOYSA-N 244.294 1.998 0 40 BDAB in-vitro O=C(Cc1ccccc1O)Nc1nncs1 72063760 DHCYXPJDTVKSKS-UHFFFAOYSA-N 235.268 1.425 0 40 BDAB CN1CC[C@@H](CNC(=O)Nc2ccccc2)C1 74904969 PVSXJFFQOKIOJG-NSHDSACASA-N 233.315 1.760 0 40 BDAB CCN(CC(=O)O)C(=O)[C@H](C)Cc1ccccc1 97018037 SMZFVJLOVZDONS-LLVKDONJSA-N 249.310 1.798 0 40 BDAB CCc1noc([C@H](C)S[C@H](C)C(=O)OC)n1 97165365 NEZCIQVMEXINCU-NKWVEPMBSA-N 244.316 1.988 0 40 BDAB O=C(O)c1cccc(C(=O)NC2CC=CC2)c1 95989948 BLPATDQIWPLNOO-UHFFFAOYSA-N 231.251 1.833 0 40 BDAB O=C(Nc1n[nH]c(C2CCC2)n1)C1CCC1 97376659 QTYLJQUYUKPPAP-UHFFFAOYSA-N 220.276 1.811 0 40 BDAB C[C@@H]1CCC[C@@H](Cn2cnnc2[S@](C)=O)C1 97376699 JYADLGWDIFHFGT-XIZWVBILSA-N 241.360 1.842 0 40 BDAB O=C1NC(=O)[C@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)N1 216233267 RUZCPSMFTJYSPC-DBMDZIMMSA-N 220.272 1.021 0 40 BDAB FC(F)(F)c1ccc(-n2cnnn2)cc1 38518576 UXFIVNDUNCVKIC-UHFFFAOYSA-N 214.150 1.681 0 40 BDAB c1coc(CN2CCN[C@H]3CCCC[C@H]32)c1 218828406 IEYUBRTWVMCPLT-QWHCGFSZSA-N 220.316 1.996 0 40 BDAB CCOCCN1CCC[C@@H](c2ccn[nH]2)C1 72270771 UVFIPWWKVRCOLG-LLVKDONJSA-N 223.320 1.626 0 40 BDAB NNc1cc2ccccc2cc1C(=O)O 35577237 ZQCNNEQFGPRINC-UHFFFAOYSA-N 202.213 1.824 0 40 BDAB CCCNc1ccc(C(=O)OC)c(C)n1 72224242 AGAWKIRUPWFDMH-UHFFFAOYSA-N 208.261 1.999 0 40 BDAB Cn1ccnc1CN1CCC[C@@H]1c1cnccn1 72357333 DCLOYVMNVXOVLT-GFCCVEGCSA-N 243.314 1.547 0 40 BDAB C1=Nn2nnnc2SC(c2ccccc2)=C1 35287220 PJZCSJNBNGLEAL-UHFFFAOYSA-N 229.268 1.654 0 40 BDAB Cc1ccc(Sc2nncn2N)c(N)c1 70462240 SYLVFKMLGXYBNO-UHFFFAOYSA-N 221.289 1.034 0 40 BDAB O=S(=O)(C1CCCC1)N1CCCC1 40642723 FNOROJVDNBFOMZ-UHFFFAOYSA-N 203.307 1.355 0 40 BDAB Cc1ccc(C)c(C(=O)N[C@H]2CCCNC2=O)c1 49498594 LAHLAUPFTJONLT-LBPRGKRZSA-N 246.310 1.312 0 40 BDAB CCOc1cc(N)cnc1[C@H]1CCNC(=O)C1 199780440 XHNCRBXPZRIBAA-QMMMGPOBSA-N 235.287 1.056 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CN)C1 89157648 IHGSPMZBMBIGHI-RKDXNWHRSA-N 214.309 1.639 0 40 BDAB COC(=O)C1(c2ccccn2)CCOCC1 85652917 BCHHVDVUMOEFNT-UHFFFAOYSA-N 221.256 1.303 0 40 BDAB COC(CCn1nccc1Br)OC 199794556 DJOUOTLHYXEHHO-UHFFFAOYSA-N 249.108 1.655 0 40 BDAB O=C(c1ccccc1)c1conc1C(=O)O 199114522 IEDNZTDOAVJAPY-UHFFFAOYSA-N 217.180 1.604 0 40 BDAB CO[C@H](C)c1nc(Cc2noc(C)n2)no1 96405239 OOXZWDNCSZZMSY-RXMQYKEDSA-N 224.220 1.059 0 40 BDAB CC[C@H](C)[C@H]1NC(=O)N(CC(C)C)C1=O 98063869 VAEXRDCKBGYSJT-DTWKUNHWSA-N 212.293 1.609 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1ccc(Cl)cc1 96526051 YZXKRKDHOQOFIU-ZJUUUORDSA-N 224.691 1.571 0 40 BDAB CCN(Cc1cccnc1)C[C@@H]1CCCN1 96511170 FHSLQNOUWQAVMY-ZDUSSCGKSA-N 219.332 1.656 0 40 BDAB O=C(O)[C@H]1C(=O)OC[C@@H]1c1cccc(F)c1 242688021 VCXNTKDQNBJBOQ-BDAKNGLRSA-N 224.187 1.167 0 40 BDAB O[C@H]1CC[C@H](Nc2nccc(Cl)n2)CC1 242522197 ILTLLTHPBPWSEB-ZKCHVHJHSA-N 227.695 1.845 0 40 BDAB Cc1cc(C(=O)O)cc(C)c1OS(C)(=O)=O 256050796 GOAMDLWQNWTKAA-UHFFFAOYSA-N 244.268 1.340 0 40 BDAB CCNC(=O)c1cc(C)nc([C@H]2CCCN2C)n1 257271911 NAHXXIRYHHINRK-LLVKDONJSA-N 248.330 1.301 0 40 BDAB Oc1nc(O)c2c(n1)O[C@@H](C1CCCCC1)C2 257315976 VDOYKQDXSDBGJH-SECBINFHSA-N 236.271 1.772 0 40 BDAB COC1CCN(C(=O)NC(C)C)CC1 64554197 UGAKBUHQHHSPBO-UHFFFAOYSA-N 200.282 1.215 0 40 BDAB CCOC(=O)c1nc(C(F)(F)F)co1 261259190 DOMGONFGVHODPA-UHFFFAOYSA-N 209.123 1.870 0 40 BDAB CCOC(=O)Cc1noc(-c2ccnc(C)c2)n1 642880848 KVYMEHSFQDESEX-UHFFFAOYSA-N 247.254 1.546 0 40 BDAB O=C(O)c1cnc(-c2cnccn2)s1 37370144 QAZOAINNLAABAH-UHFFFAOYSA-N 207.214 1.298 0 40 BDAB in-vitro CC[C@H](OC)C(=O)NC[C@H]1Cc2ccccc2O1 49422561 AKQKBCZPIBWWFO-NEPJUHHUSA-N 249.310 1.531 0 40 BDAB Cc1cc(C)cc(-n2cc(CCO)nn2)c1 52221329 SMXKMSBFFHVJKC-UHFFFAOYSA-N 217.272 1.419 0 40 BDAB CN(C)[C@@H](CNC(=O)C1CC1)Cc1ccccc1 57288019 OSJLCEDAHCMWLD-CQSZACIVSA-N 246.354 1.686 0 40 BDAB Cc1ccc(Cl)cc1C[C@@H](N)C(=O)O 76160885 XOJPGEIIQISZFF-SECBINFHSA-N 213.664 1.603 0 40 BDAB CCS(=O)(=O)c1c(Cl)cccc1C=O 95883722 QYMLLHWTCUWUHH-UHFFFAOYSA-N 232.688 1.946 0 40 BDAB in-vitro Cc1nc(N(C)C)nc(C)c1NC(=O)C(C)C 96120711 RVMUVZBBLHHHSL-UHFFFAOYSA-N 236.319 1.754 0 40 BDAB COC(=O)N1CC[C@@H](NC2CCSCC2)C1 95403026 ZGADFIRMRRCMMD-SNVBAGLBSA-N 244.360 1.312 0 40 BDAB COc1ccc(Br)cc1CCO 1420710 MJLMNJAALNCYOX-UHFFFAOYSA-N 231.089 1.993 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@]2(F)C1 710033750 XNJNGCHBGCIRKD-KWQFWETISA-N 230.283 1.165 0 40 BDAB CCOCCN1CC[C@H](c2ccn[nH]2)C1 205689235 RULIPDWTXULHNP-JTQLQIEISA-N 209.293 1.236 0 40 BDAB COc1ccc(N)cc1N1CCOCC1 8701844 FJCKBSTUEJMTOO-UHFFFAOYSA-N 208.261 1.114 0 40 BDAB Cc1cc(=O)c(O)c([C@H](CC(=O)O)C(C)C)o1 1547139343 NUFZEIIWXGYLGF-MRVPVSSYSA-N 240.255 1.868 0 40 BDAB biogenic CC(C)(C)C(=O)Nc1nnc2n1CCCS2 16891494 OCTSYECCVDWRHL-UHFFFAOYSA-N 240.332 1.759 0 40 BDAB O=C1NC(=S)N/C1=C/c1ccccc1F 12341291 ANZKNANQTBYIQE-VMPITWQZSA-N 222.244 1.171 0 40 BDAB O=C(Nc1ccc(=O)[nH]n1)OCc1ccccc1 15021773 MXLWVORXJDVRLK-UHFFFAOYSA-N 245.238 1.519 0 40 BDAB CC(C)(C)NC(=O)N1CC[C@@H](n2ccnn2)C1 206933019 FKJLQEBRDWAUFY-SECBINFHSA-N 237.307 1.033 0 40 BDAB CC(C)(C)OC(=O)NCCC(=O)NC1CC1 19414398 CPENJQXITMQYNE-UHFFFAOYSA-N 228.292 1.180 0 40 BDAB CC[C@H](CO)NC[C@H](O)c1ccccc1 3314503 CWDXTXNOEHVFCU-NEPJUHHUSA-N 209.289 1.081 0 40 BDAB CC[C@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)O 5159843 GQSHCXPRESFZAS-IUCAKERBSA-N 230.308 1.583 0 40 BDAB CC1(C)OC(=O)N(CCc2ccco2)[C@]1(C)O 6668438 PVPDNOGGKCAENK-GFCCVEGCSA-N 239.271 1.761 0 40 BDAB C[C@](O)(CNC(=O)c1ccco1)Cc1ccco1 206611400 KPAFEHBPYZGOAS-CYBMUJFWSA-N 249.266 1.596 0 40 BDAB Cc1cc(=O)c2c(o1)C[C@H]1CCC=CN1C2 100002610 KATJMOYRLCCDGL-SNVBAGLBSA-N 217.268 1.982 0 40 BDAB O=C(NCc1nnc2n1CCC2)[C@@H]1CC=CCC1 32889089 NVYPZFDSXHSPOO-SNVBAGLBSA-N 246.314 1.197 0 40 BDAB CCc1nnsc1C(=O)NC[C@H]1C[C@@H]1C 32386032 FDWZJPZANRXRIW-NKWVEPMBSA-N 225.317 1.486 0 40 BDAB CCONC(=O)c1ccc(OC(C)C)nc1 33226718 UANWBVVAKTUPSY-UHFFFAOYSA-N 224.260 1.550 0 40 BDAB Cc1cccc(NC(=O)c2cn(C)nn2)c1 41526727 GGQCBWJTGGHMAQ-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB CS(=O)(=O)c1ccc(F)cc1C=O 154126 RNTFMXNEDDIEGZ-UHFFFAOYSA-N 202.206 1.042 0 40 BDAB Clc1cc(OC[C@@H]2CCNC2)ncn1 42774107 ITYSMWSRPZGNIP-SSDOTTSWSA-N 213.668 1.118 0 40 BDAB in-vitro CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)O 1570989 IEZFPBRENQOKIS-NSHDSACASA-N 221.256 1.127 0 40 BDAB C[C@H](C(=O)O)c1ncnn1-c1ccccc1 1611278 JZHIVHWEMBQKLL-QMMMGPOBSA-N 217.228 1.455 0 40 BDAB CCC(CC)C(=O)OCc1ncnn1C 79110402 MNQNMNHJLIEWFO-UHFFFAOYSA-N 211.265 1.295 0 40 BDAB CN(C)[C@@]12CCCCCC[C@H]1S(=O)(=O)C2 1869769 MFTJTAYYWXUIPR-GHMZBOCLSA-N 231.361 1.438 0 40 BDAB CC[C@@H](SC(CC)(CC)C(=O)O)C(N)=O 2035562 JELMABIMBUFUNK-SSDOTTSWSA-N 233.333 1.627 0 40 BDAB O=C(/C=C/c1ccccc1)N1CC[C@H](O)C1 61704564 FHARWVZPAKTDJR-SYTKJHMZSA-N 217.268 1.293 0 40 BDAB biogenic C[C@H](OC(=O)c1ccsc1)C(=O)NC1CC1 25118525 XSZWCBRXAZYVOD-ZETCQYMHSA-N 239.296 1.572 0 40 BDAB Sc1nnc(CNc2ccccc2)[nH]1 6534185 VYHVKTLIOBDNQV-UHFFFAOYSA-N 206.274 1.706 0 40 BDAB CNC(=O)c1cc(Oc2ccccc2N)ccn1 35673713 SPPHZSPCIPWKOV-UHFFFAOYSA-N 243.266 1.816 0 40 BDAB in-vitro O=C(CCc1ccccc1O)N1CCCC1 2020454 YKUGADFHBPXKFO-UHFFFAOYSA-N 219.284 1.947 0 40 BDAB O=C(Nc1ccccn1)N[C@H]1CCCC[C@H]1O 58263936 PJMQZPUDDVJUFR-VHSXEESVSA-N 235.287 1.507 0 40 BDAB COC(=O)C1(NC(=O)C2CC2)CCCCCC1 58327514 AHQBBCSGNZWDKU-UHFFFAOYSA-N 239.315 1.779 0 40 BDAB CN(CCc1ccccn1)CC[C@H]1CCCNC1 51919411 FPCCKTKTBHBPDX-CQSZACIVSA-N 247.386 1.946 0 40 BDAB C[C@H](O)CNC(=O)c1ccc(Cl)cc1 10773074 ZPIIXMQKNNPMFG-ZETCQYMHSA-N 213.664 1.451 0 40 BDAB COC(=O)[C@@]12CC[C@](C)([C@@H](N)C1)C2(C)C 103707867 FJOFSQOENBVKBX-XXILOJSOSA-N 211.305 1.703 0 40 BDAB O=C(O)c1c(O)c2cccc3c2n(c1=O)CCC3 103816168 ROAAAEHARAGBQB-UHFFFAOYSA-N 245.234 1.352 0 40 BDAB Cc1c(C(=O)O)cnn1-c1nc2ccccc2[nH]1 11850953 PHNMBIXTDLCXJO-UHFFFAOYSA-N 242.238 1.755 0 40 BDAB c1ncn(-c2ccc(NCc3cc[nH]n3)cc2)n1 37769470 BMWUSPHDVIXXNJ-UHFFFAOYSA-N 240.270 1.603 0 40 BDAB C[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O 2732002 XYGODKUTURWIHD-SSDOTTSWSA-N 233.223 1.284 0 40 BDAB CCCNC(=O)CN(C)c1ccccc1 48362476 MORJDFGWZGZKAO-UHFFFAOYSA-N 206.289 1.649 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(CN)C[C@@H]2C1 100615462 KRLUHUHTEQKZGN-SKDRFNHKSA-N 226.320 1.592 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](O)C2)cc1C 12978551 VIMMEGUWAOERCV-ZDUSSCGKSA-N 233.311 1.900 0 40 BDAB O=C(O)[C@@H]1CCCCN1Cc1ccncc1 3755745 PTRJRQVGESTROB-NSHDSACASA-N 220.272 1.521 0 40 BDAB in-vitro CNS(=O)(=O)c1ccc(Cl)s1 13948961 CJBICKZTEKGBFY-UHFFFAOYSA-N 211.695 1.310 0 40 BDAB in-vitro O=C(Nc1ccc2c(c1)OCO2)C1CC1 6335375 GTOGGNBOCNFIMN-UHFFFAOYSA-N 205.213 1.764 0 40 BDAB C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O 5353836 JBNBODZGZWOOOU-LURJTMIESA-N 208.192 1.270 0 40 BDAB C[C@@H](c1cccc(N)c1)N1CCOCC1 19730815 FGFSGBJDBYGTJD-JTQLQIEISA-N 206.289 1.662 0 40 BDAB in-vitro COC(=O)C1(N(C)Cc2cnc[nH]2)CCCC1 93764874 LHVKJUXPADGUCT-UHFFFAOYSA-N 237.303 1.327 0 40 BDAB COc1nc(C)cc(C)c1CNC(=O)C1CC1 66781602 MVBCUVCUVOOKGF-UHFFFAOYSA-N 234.299 1.733 0 40 BDAB FC(F)(F)c1ccnc(N[C@H]2CCOC2)n1 87788091 ZYOQTNFXWQUAIN-LURJTMIESA-N 233.193 1.696 0 40 BDAB C[C@@H](O)C[C@@H](C)CNC(=O)Nc1ccccn1 95400071 RYZHHNHETXDZNM-NXEZZACHSA-N 237.303 1.610 0 40 BDAB O=C(N[C@H]1CCCNC1)c1ccccc1F 19386080 QZNLQMRCXJASDU-VIFPVBQESA-N 222.263 1.308 0 40 BDAB COCc1noc(CN(C(C)C)C(C)C)n1 97048553 OGKCJVIHLLWFQT-UHFFFAOYSA-N 227.308 1.835 0 40 BDAB COC[C@H](C)NC(=O)Nc1c(C)noc1C 95947696 RZFAAXHVBHYALT-LURJTMIESA-N 227.264 1.448 0 40 BDAB Cc1cnc(C(=O)NCC2(O)CCCCC2)cn1 85683842 YHPKISKUKWIVPY-UHFFFAOYSA-N 249.314 1.210 0 40 BDAB Cc1cc(=O)[nH]c([C@@H](C)Sc2ncc[nH]2)n1 89599319 PQECTQYMUJIKJS-SSDOTTSWSA-N 236.300 1.655 0 40 BDAB CC(C)(C)OC(=O)Nc1cnn(CC(=O)O)c1 38029752 NYVHIOAJWYEHLO-UHFFFAOYSA-N 241.247 1.315 0 40 BDAB O=S(=O)(O)c1cccc(Br)c1 39391955 QDWTXRWOKORYQH-UHFFFAOYSA-N 237.074 1.696 0 40 BDAB CCC[C@@H](C)NC(=O)[C@H]1CCCN(C)C1 65252007 CPUMRFUYCXVDDT-MNOVXSKESA-N 212.337 1.633 0 40 BDAB CCOC(=O)c1cc2n(n1)CCSC2 36472814 XCDXZBOCFHTGBZ-UHFFFAOYSA-N 212.274 1.307 0 40 BDAB COC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2 39042080 GESDBCNLPUFJMW-UHFFFAOYSA-N 235.239 1.583 0 40 BDAB COc1cccc(-c2nnc(C(=O)O)s2)c1 75091453 FYHMYXCYQSMTOR-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB Cn1c2c(ccc1=O)C(=O)C[C@H](C(F)F)C2 217651158 FPVXRUNWDNKXOL-ZCFIWIBFSA-N 227.210 1.396 0 40 BDAB CN1CCC[C@H](c2ccc(NCCO)cn2)C1 72383417 ZWYYMYCMRYQSPD-NSHDSACASA-N 235.331 1.295 0 40 BDAB COc1cccc(C2(CN)CCOCC2)c1 40907697 VCRKYGDZXSUHJM-UHFFFAOYSA-N 221.300 1.702 0 40 BDAB Cc1cc(C(=O)O)c(C)n1[C@@H]1CCOC1 87783013 OFWBGOZIJRDZGC-SECBINFHSA-N 209.245 1.765 0 40 BDAB CCC[C@H](N)CN(C)CCc1ccncc1 48260195 ORCQCUYNGLIOBO-ZDUSSCGKSA-N 221.348 1.683 0 40 BDAB C[C@H](C(=O)O)N1CCC[C@H](C(F)(F)F)C1 82717516 QOLAARIVAIWDPF-RQJHMYQMSA-N 225.210 1.734 0 40 BDAB COC(=O)Cc1ccc(Cl)nc1N 199819470 YNMBJCYITVLXBS-UHFFFAOYSA-N 200.625 1.033 0 40 BDAB Cc1ccc(OCC(=O)NCC2(CO)CC2)cc1 49029983 RAAAGOBWFHFLAD-UHFFFAOYSA-N 249.310 1.263 0 40 BDAB N[C@H](CCc1ncccc1Cl)C(=O)O 199747470 FOGJPKPEWILWSZ-SSDOTTSWSA-N 214.652 1.080 0 40 BDAB NC(=O)C(=S)Nc1c(F)cccc1F 98175507 HEYFYVQLLITNMU-UHFFFAOYSA-N 216.212 1.189 0 40 BDAB CN1C(=O)C[C@@H](c2ccncc2)C12CCNCC2 96261235 MOVTULABPFFELM-LBPRGKRZSA-N 245.326 1.150 0 40 BDAB Cc1c(Br)cnn1CCF 95098660 DIVSBKANFRTVEA-UHFFFAOYSA-N 207.046 1.924 0 40 BDAB CCO[C@@H](C)C(=O)Nc1ccc(O)cc1F 97238729 POCJVNZDXWLKCD-ZETCQYMHSA-N 227.235 1.895 0 40 BDAB O=C(CC1CC1)N1CC[C@@]2(CCOC2)C1 96051065 CDTUCDQBIGBEFZ-GFCCVEGCSA-N 209.289 1.426 0 40 BDAB c1cc([C@H]2CCN(Cc3cncs3)C2)[nH]n1 257321221 WAQIENMUJIUMLC-VIFPVBQESA-N 234.328 1.856 0 40 BDAB CN1CC=C(S(=O)(=O)C(F)(F)F)CC1 604940996 CYHREKOXUREDQE-UHFFFAOYSA-N 229.223 1.140 0 40 BDAB COc1cc(F)ccc1C(=O)COC(C)=O 382687993 GWMJZEHYUNYBBO-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB CCOc1ccc([C@@H]2CNC[C@H]2CO)cc1 396932580 YTYRNRUFRJALTM-AAEUAGOBSA-N 221.300 1.381 0 40 BDAB COC(=O)[C@H](C)n1cccc1Br 575411045 YXZKGEXNECVWHJ-LURJTMIESA-N 232.077 1.985 0 40 BDAB CC(C)OC(=O)NC[C@H]1CC[C@H](N)CC1 725240104 ZCODCZMDKULQMF-MGCOHNPYSA-N 214.309 1.639 0 40 BDAB c1c[nH]c(-c2cnc([C@@H]3CCCN3)cn2)n1 585178860 SZHWJGFEWVCLAY-QMMMGPOBSA-N 215.260 1.291 0 40 BDAB COC(=O)CNC(=O)C[C@H](C)C1CCCCC1 69417562 TVLJODGAMDMDQX-JTQLQIEISA-N 241.331 1.882 0 40 BDAB O=C(O)[C@@H](NC1CC1)c1c(F)cccc1F 37183602 LLCVJLSDVSYPMV-JTQLQIEISA-N 227.210 1.843 0 40 BDAB biogenic,in-vitro COC(=O)c1cnc(N)nc1-c1ccccc1 58827068 DOQPFYCCCSWUPD-UHFFFAOYSA-N 229.239 1.512 0 40 BDAB in-vitro OC[C@H]1CCCN1c1ccc(C(F)(F)F)nn1 89794324 OHACENNUTZJLRL-SSDOTTSWSA-N 247.220 1.457 0 40 BDAB Cc1nnc(NC[C@@H](C)Cn2cccn2)s1 91452843 HPHNEMLTPJCDKB-MRVPVSSYSA-N 237.332 1.791 0 40 BDAB CC1CCN(C(=O)NCCCF)CC1 95452161 GTJNIFHGSJHBAP-UHFFFAOYSA-N 202.273 1.788 0 40 BDAB CN1c2ncccc2C(=O)NC12CCCCC2 205704742 IBTQUCIFWVOMOS-UHFFFAOYSA-N 231.299 1.922 0 40 BDAB CCOC(=O)c1cc2c([nH]1)[C@@H](O)C(F)(F)CC2 219862948 YYPARUHPMDDERW-SECBINFHSA-N 245.225 1.806 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H](O)C1 250600723 YLHSUKDRBRKUDQ-HLTSFMKQSA-N 213.277 1.234 0 40 BDAB Cc1occc1C(=O)N1CCC(N)CC1 21966077 ARUYSXQPPXDCNA-UHFFFAOYSA-N 208.261 1.151 0 40 BDAB in-vitro CCN1CCN(Cc2nnsc2Cl)CC1 35164766 DWZLVJHLISVSBY-UHFFFAOYSA-N 246.767 1.329 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(C)c(F)c1 5251218 BQLDIRYCKXNPBW-UHFFFAOYSA-N 224.235 1.209 0 40 BDAB Cc1ccc(NC(=O)CN(C)C)cc1C 14218186 IJSUFZZSBASNHT-UHFFFAOYSA-N 206.289 1.804 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@H]2CCCNC2)C1 19410518 BCTHJYOQOSXNGN-MNOVXSKESA-N 210.321 1.245 0 40 BDAB CCCC(=O)N1CCC(CNC(C)=O)CC1 48353126 SNROPBBBOLSHCO-UHFFFAOYSA-N 226.320 1.161 0 40 BDAB O=C(c1ccccc1)N1CCC(CO)CC1 19780845 RLTIVBMLQJFUOB-UHFFFAOYSA-N 219.284 1.531 0 40 BDAB Cc1cc(=O)oc2c3c(ccc12)OCC3=O 127622 DPEBIOMWFKNMDW-UHFFFAOYSA-N 216.192 1.677 0 40 BDAB CS(=O)(=O)Nc1cccc2cccnc12 287668 XYEPUTZVZYUENX-UHFFFAOYSA-N 222.269 1.606 0 40 BDAB in-vivo,metabolite O=C(CN1CCC(O)CC1)Nc1ccccc1 32664903 MPQRFLLSAFKQDN-UHFFFAOYSA-N 234.299 1.082 0 40 BDAB CC(=O)Nc1cccc(N2N=C(C)CC2=O)c1 336658 JMRLMJRABIBXDY-UHFFFAOYSA-N 231.255 1.758 0 40 BDAB Cc1cc(CN(C)C(=O)[C@@H](C)n2cccn2)no1 42402458 VSCYGLGJKWBXAL-SNVBAGLBSA-N 248.286 1.399 0 40 BDAB CCOC(=O)CSc1ncnc2nc[nH]c12 34263 RUTWSJRQLPNXEK-UHFFFAOYSA-N 238.272 1.008 0 40 BDAB CC(=O)N1N=C(c2cccnc2)OC1(C)C 66881 KMOBQQGERAPRGK-UHFFFAOYSA-N 219.244 1.358 0 40 BDAB C=CC(=O)N1CCCc2c(C(=O)O)cccc21 37584862 APKNXLNSWIBWGL-UHFFFAOYSA-N 231.251 1.850 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC=C(C(=O)O)C1 71289197 ZHFQKTKVKQBVQF-QMMMGPOBSA-N 227.260 1.685 0 40 BDAB CN(C)C(=O)CSc1cnc2ccccc2n1 3016018 STHUTAMHFYPDNA-UHFFFAOYSA-N 247.323 1.810 0 40 BDAB CC(C)(C)CCNC(=O)CCn1cccn1 42722448 UZHOUXUQESNMKN-UHFFFAOYSA-N 223.320 1.826 0 40 BDAB CCCC[C@H](N)C(=O)N[C@@H](C)c1cccnc1 37619444 XMVAHBOQEJEPLZ-JQWIXIFHSA-N 235.331 1.776 0 40 BDAB in-vitro CN1C[C@@H](NC2CCSCC2)CCC1=O 77900586 AAZIEGHYXZOLPH-JTQLQIEISA-N 228.361 1.092 0 40 BDAB CC(C)c1nnc(CN(C)C[C@H](O)C2CC2)o1 79767941 LMQSYBNIMUNYQT-JTQLQIEISA-N 239.319 1.396 0 40 BDAB N[C@H](C(=O)O)C(F)(F)c1ccccc1 2386498 JBEORUXTAHKJOG-SSDOTTSWSA-N 201.172 1.190 0 40 BDAB COc1cccc(CNC(C)(C)CO)c1OC 6883177 UYVHLXOBRGUSAJ-UHFFFAOYSA-N 239.315 1.564 0 40 BDAB CNC(=O)CCN[C@H](C)c1ccccc1 8244225 PBGCDCYQKSRETP-SNVBAGLBSA-N 206.289 1.473 0 40 BDAB Cn1cc([C@H](N)c2ccc(F)cc2)cn1 26513666 VATVWSAVGRBYFG-LLVKDONJSA-N 205.236 1.607 0 40 BDAB in-vitro Sc1nnnn1CCc1cccs1 12504986 DMJJFBTYTMIJHY-UHFFFAOYSA-N 212.303 1.266 0 40 BDAB in-vitro COC(=O)c1nn(-c2ccc(C)cc2)nc1C 9280695 AKQJQLFYDHVXKV-UHFFFAOYSA-N 231.255 1.671 0 40 BDAB Cc1nc2ncc(C(=O)OC(C)C)c(C)n2n1 9926664 VKWKRZNTYSQLND-UHFFFAOYSA-N 234.259 1.306 0 40 BDAB Cc1cccc(NC(=O)N2CCC(O)CC2)c1 10109386 KZQMZYJSULNWAO-UHFFFAOYSA-N 234.299 1.984 0 40 BDAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1CO 10494057 MDMRFHSCSTWUMQ-UHFFFAOYSA-N 249.266 1.846 0 40 BDAB CC1(C)OC(=O)[C@@H]2C(=O)O[C@@]3(C)CC[C@H]1[C@H]2C3 105293428 BOGWRXDLEWNHCD-VXFNFUGZSA-N 238.283 1.670 0 40 BDAB CN1CCN(CCC(=O)O)[C@H](c2ccccc2)C1 36858747 ZKOJXYVCSPBXQW-ZDUSSCGKSA-N 248.326 1.450 0 40 BDAB CC(C)CC(=O)N1CCC2(CC1)OCCO2 11638556 DLCUXWLFPWQLPS-UHFFFAOYSA-N 227.304 1.398 0 40 BDAB O=C(c1ccccc1)N1CCC[C@H](O)C1 2511718 OAWOPHHIXXHCOX-NSHDSACASA-N 205.257 1.284 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)C[C@H]2C=CCC2)C1 19518513 LKMAPZFSIYORAG-QWRGUYRKSA-N 237.299 1.666 0 40 BDAB Cc1cccc(O[C@H](C)C(=O)N2CCNCC2)c1 19507157 GOFOJQGSRNMYSQ-GFCCVEGCSA-N 248.326 1.194 0 40 BDAB in-vitro CN1[C@H]2C=CC=C[C@H]1[C@@H]1C=CC=C[C@@H]2N1C 104277487 XHGVBAXLVDSJCY-XUXIUFHCSA-N 214.312 1.590 0 40 BDAB CCOc1ncccc1NC(=O)N(C)C 48202054 LLBWAOMEZOKRKL-UHFFFAOYSA-N 209.249 1.574 0 40 BDAB Cc1cc(C(=O)N2CCN3CCC[C@H]3C2)c(C)o1 27932354 FKKXAKMDLHPVNK-LBPRGKRZSA-N 248.326 1.817 0 40 BDAB O=C(NCc1ccc2c(c1)OCCCO2)C1CC1 64667316 YNAKTZJVKGNATC-UHFFFAOYSA-N 247.294 1.874 0 40 BDAB Cc1cc(N2CCCN3CCC[C@@H]3C2)nc(N)n1 65585863 WBSJEIDOZZTLER-LLVKDONJSA-N 247.346 1.042 0 40 BDAB Cc1nc(CCN2CCCCCC2)n[nH]1 62719482 GEJDUSANLVRCNS-UHFFFAOYSA-N 208.309 1.532 0 40 BDAB Fc1ccc2c(c1)[C@]1(CCO2)COCCN1 306145781 PVXLTOKPMGMARN-LBPRGKRZSA-N 223.247 1.423 0 40 BDAB CC(=O)Nc1ccc(-n2[nH]c(C)cc2=O)cc1 5697442 SXPMDJBGTIHQNU-UHFFFAOYSA-N 231.255 1.432 0 40 BDAB NC(=O)[C@H](OC(=O)c1ccccc1)c1ccco1 67191230 GWGNGXHWBGCHLD-LLVKDONJSA-N 245.234 1.663 0 40 BDAB O=C(NC1CC1)C1=Cc2ccccc2OC1 15658212 ANBSJGQYKOGXIJ-UHFFFAOYSA-N 215.252 1.741 0 40 BDAB O=C(NCC1CCCCC1)c1ccc(=O)[nH]c1 15980775 SYMDAYITIBXVFP-UHFFFAOYSA-N 234.299 1.685 0 40 BDAB O[C@@H]1CCCN(c2ncnc3sccc23)C1 8149466 CRDLYABAIMHGTK-MRVPVSSYSA-N 235.312 1.652 0 40 BDAB CS(=O)(=O)N[C@@H](c1ccc(F)cc1)C1CC1 69809167 CQXOBAYVDPESTC-LLVKDONJSA-N 243.303 1.826 0 40 BDAB Cc1nnc(Nc2ccc(C(=O)O)cc2)nc1O 8739835 GNPSXYPWOCQOSZ-UHFFFAOYSA-N 246.226 1.327 0 40 BDAB CC(C)c1cc(C(=O)Nc2cnccn2)n(C)n1 97146372 NXTIPOFWQQHLTF-UHFFFAOYSA-N 245.286 1.586 0 40 BDAB C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CCN1 73657450 LZDVHMLKYPUGAN-UWVGGRQHSA-N 228.336 1.994 0 40 BDAB CCSCCOc1ccc(CO)nc1 95993925 USIBVBMYCHKWND-UHFFFAOYSA-N 213.302 1.706 0 40 BDAB CCCn1ccc(CNCc2ccn(CC)n2)n1 20349816 RPHLBTIJUSWJNF-UHFFFAOYSA-N 247.346 1.799 0 40 BDAB CC(C)(C)OC[C@@H](O)CNCc1ccccc1 26897789 RLYIKVIRRBFAIG-ZDUSSCGKSA-N 237.343 1.952 0 40 BDAB Cc1ccc(F)cc1-n1nnc(C(N)=O)c1C 67264025 VIUVLFJFDMSPRT-UHFFFAOYSA-N 234.234 1.122 0 40 BDAB CCN(Cc1ccccc1C)C(=O)CN 36199746 UVZFNOGDOQDXNY-UHFFFAOYSA-N 206.289 1.302 0 40 BDAB OCc1cn(Cc2ccc(F)cc2Cl)nn1 52221522 IWDBMQRZBHKSRL-UHFFFAOYSA-N 241.653 1.611 0 40 BDAB C[C@@H]1CNCCN1c1ccc(C(=O)O)cc1 39952795 XLMMHXGFJVDFHC-SECBINFHSA-N 220.272 1.183 0 40 BDAB CC1(C)C(=O)N[C@@H]1c1nccn1CC1CC1 536949684 KVXZYVSSXOSCHQ-SECBINFHSA-N 219.288 1.490 0 40 BDAB O=C(O)C[C@H]1CCC(=O)N1c1ccccc1 39320481 ZQJITILATBGICR-SNVBAGLBSA-N 219.240 1.657 0 40 BDAB CN(CC(=O)O)Cc1ccc(Cl)nc1 79425262 HEYBFYIKNPADPH-UHFFFAOYSA-N 214.652 1.251 0 40 BDAB OC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1 79439159 HQECTHFQODGPCN-JTQLQIEISA-N 248.330 1.260 0 40 BDAB N=C(N)c1cccc(Br)c1F 75847650 OHOGXVYUUHFPAC-UHFFFAOYSA-N 217.041 1.872 0 40 BDAB O=C(O)c1ccnn1Cc1ccc(F)cc1 70210951 QKKXRHKSVALBBU-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB CN1CCCC[C@H]1c1cc(CCO)[nH]n1 72381204 XXOGHBRGSCXZLC-NSHDSACASA-N 209.293 1.101 0 40 BDAB CCOC(=O)c1ccc2ccc[n+]([O-])c2c1 72220766 FDVUSOCZVZVIIW-UHFFFAOYSA-N 217.224 1.650 0 40 BDAB COC(=O)CC(=O)Cc1ccccc1F 35316375 HFVFDTCYGDLQBS-UHFFFAOYSA-N 210.204 1.500 0 40 BDAB Cc1ccc2c(=O)c3c(n(C)c2c1C)CCNC3 72221282 VFEZZRORKOBCPV-UHFFFAOYSA-N 242.322 1.801 0 40 BDAB CN(C)C(=O)N1CCO[C@H](c2ccccc2)C1 40628051 KWEUNIDUBUROSO-LBPRGKRZSA-N 234.299 1.742 0 40 BDAB O=c1[nH]nc(-c2cc3c(s2)CCCC3)o1 12184090 QFEVSBVBPYPXTK-UHFFFAOYSA-N 222.269 1.970 0 40 BDAB CC(C)N1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccn1 40162960 YKPGTPDRMJJFDN-JOYOIKCWSA-N 248.282 1.464 0 40 BDAB biogenic CC1(C)[C@@H]2CC[C@]1(C)[C@@H]([C@@H](N)C(=O)O)C2 225467163 WALVRSLOXOEXQZ-MFYTUXHUSA-N 211.305 1.861 0 40 BDAB COc1ccc(Br)c2c1NC(=O)C2 42750172 ZUBWLSZCSDOILE-UHFFFAOYSA-N 242.072 1.952 0 40 BDAB CCc1nc2c(s1)C[C@@H](C(=O)O)CC2 84248372 DBZZEMNSZAEJNY-LURJTMIESA-N 211.286 1.895 0 40 BDAB COC[C@]12CCCO[C@@H]1CCN(CC1CC1)C2 96056768 UDHXMYVILOGCFL-ZIAGYGMSSA-N 239.359 1.914 0 40 BDAB CC1(C)C[C@@H]1C(=O)NCc1cccc(O)n1 537493473 TYIPVUXWUYWHJJ-SECBINFHSA-N 220.272 1.450 0 40 BDAB CC[C@H](C(=O)O)C1CN(C(=O)OC(C)(C)C)C1 96878205 LEEYCUURZBGUFT-VIFPVBQESA-N 243.303 1.964 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1ccccc1C 96524839 FWCANCDIXGABLX-JQWIXIFHSA-N 241.356 1.818 0 40 BDAB O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CO1 95096951 MDVSOUWIOZLXHS-GQOHGMTASA-N 237.686 1.868 0 40 BDAB OCCn1cc(NCCc2ccccc2)cn1 256053270 QTVSHBZLVCCNJP-UHFFFAOYSA-N 231.299 1.530 0 40 BDAB Cc1cc(N2CC[C@H](c3nc(C)c[nH]3)C2)ncn1 257306533 SUQIRJFJGCJAGN-NSHDSACASA-N 243.314 1.810 0 40 BDAB C[C@H]1C[C@@H](N2CCCCCCC2)C(=O)O1 69658464 GWLINXJLVCCKFQ-WDEREUQCSA-N 211.305 1.957 0 40 BDAB Cn1cc([C@@H]2CNCc3ccccc32)cn1 70632283 RUWKXGUCKGZSOA-ZDUSSCGKSA-N 213.284 1.655 0 40 BDAB O=C(NCC1CCCCC1)[C@@H]1CCCN1 37250740 LLYXKTBOYKNPTF-NSHDSACASA-N 210.321 1.435 0 40 BDAB in-vitro O=C1NCCN1C(=O)N1[C@H]2CC[C@H]1CC(F)C2 1775986192 RWOVILOLGFGQSD-IUCAKERBSA-N 241.266 1.097 0 40 BDAB Cc1cc(NCc2c[nH]nc2C)n2ncnc2n1 38011901 DJOGTFOTQAZXAV-UHFFFAOYSA-N 243.274 1.076 0 40 BDAB C[C@@H]1CCCN(C(=O)CN2CCCCC2=O)C1 74695818 ANCSAPXUMJWKHQ-LLVKDONJSA-N 238.331 1.257 0 40 BDAB CC1(C)CN(c2ncnc3[nH]cnc23)CCS1 95409136 SKVZMKOXOGOSNN-UHFFFAOYSA-N 249.343 1.685 0 40 BDAB O=C(NC1(C(=O)O)CC1)c1cccc2cc[nH]c12 97002853 GYYPXOUBLRQQFI-UHFFFAOYSA-N 244.250 1.515 0 40 BDAB COCC(=O)NCc1c(F)cccc1F 1888864131 VPJPPWIWKZLOPR-UHFFFAOYSA-N 215.199 1.227 0 40 BDAB Cn1cc([S@@](C)=O)c(=O)c2ccccc21 5580183 UZWAHQKAIZUPJV-HNNXBMFYSA-N 221.281 1.276 0 40 BDAB CCCCCC[S@](=O)CCC(=O)O 5712132 IQWJFSQUADTZLL-CYBMUJFWSA-N 206.307 1.790 0 40 BDAB COc1ccccc1/C=C1\NC(=S)NC1=O 12341227 HAZHCCPUFOGUFI-VURMDHGXSA-N 234.280 1.040 0 40 BDAB Cc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 17025533 VODVTOKGXQMTDK-UHFFFAOYSA-N 231.303 1.181 0 40 BDAB CCn1cc(NC(=O)OC(C)(C)C)nn1 1857793471 REXBAVBOWPIURP-UHFFFAOYSA-N 212.253 1.645 0 40 BDAB COC(=O)c1cc(-c2csc(N)n2)c[nH]1 12505544 KCDWYVQFWMKJFN-UHFFFAOYSA-N 223.257 1.507 0 40 BDAB in-vitro N[C@H](CSCc1cccs1)C(=O)O 1722696 SYRYKNATHQOKRT-SSDOTTSWSA-N 217.315 1.393 0 40 BDAB O=C(c1ccncc1)N1CCN2CCC[C@H]2C1 27932758 UTTQDQXGZNYMLV-LBPRGKRZSA-N 231.299 1.002 0 40 BDAB O[C@H]1CC[C@@H]1Nc1ncc(Br)cn1 585297561 GSTFRQLOGCLOPC-BQBZGAKWSA-N 244.092 1.174 0 40 BDAB O=C(O)CCN1CC[C@H](c2ccccc2)C1 50599753 FKISKTQXLSPHFZ-LBPRGKRZSA-N 219.284 1.951 0 40 BDAB Cc1cc(C)cc(-n2ccc(=O)c(C(=O)O)n2)c1 31977347 QKWCSPPVDGICTK-UHFFFAOYSA-N 244.250 1.548 0 40 BDAB COC(=O)c1cccc(C)c1NC(C)=O 346028 JVYDJZVUTVOHJS-UHFFFAOYSA-N 207.229 1.740 0 40 BDAB O=C(O)CSc1nnc(-c2ccco2)o1 496028 WMMOVVYXIVGNHJ-UHFFFAOYSA-N 226.213 1.506 0 40 BDAB in-vitro CCOc1ccc(Cc2ncnc(N)n2)cc1 527456 QLZWCEGNLHYHPE-UHFFFAOYSA-N 230.271 1.443 0 40 BDAB COc1cc(CN2CCNCC2)ccc1F 83045547 MBDWURIQRRPHPR-UHFFFAOYSA-N 224.279 1.240 0 40 BDAB CC[C@@H]1Oc2cc([C@@H](C)N)ccc2NC1=O 74942062 VRQXDMHDNLLYPY-XCBNKYQSSA-N 220.272 1.816 0 40 BDAB in-vitro Nc1nc(F)cc(Oc2ccccc2)n1 194209 VAALKUKMPRWQEX-UHFFFAOYSA-N 205.192 1.990 0 40 BDAB CCc1cc2c(NCC(=O)O)ncnc2s1 368414 AIRNYGCICDSLJX-UHFFFAOYSA-N 237.284 1.750 0 40 BDAB COC(=O)NC(=O)c1cc2ccccc2oc1=O 481076 YCFZKMDLXWSMEI-UHFFFAOYSA-N 247.206 1.289 0 40 BDAB CC[C@@H](C(=O)NC(=O)NO)c1ccccc1 4522228 VGIZMZQKTUWQRL-SECBINFHSA-N 222.244 1.395 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2C[C@H](C1)C2O 102145489 VVOXZFXJAYBFQB-VXGBXAGGSA-N 247.294 1.636 0 40 BDAB COC(=O)Cc1c[nH]c2cccc(OC)c12 106489550 NWALYIKBPXGTJR-UHFFFAOYSA-N 219.240 1.892 0 40 BDAB c1ccc(CN2[C@@H]3CC[C@@H]2CNC3)cc1 100012081 KQCFTYDLIJTKLE-CHWSQXEVSA-N 202.301 1.623 0 40 BDAB Cc1c(C(=O)NCc2ccco2)cnn1C 36015882 KZAQADVBXWWAOZ-UHFFFAOYSA-N 219.244 1.252 0 40 BDAB CCOC(=O)CC[C@H](C)NC(=O)N1CCCC1 89689872 FZCKGAFXYVYDRB-JTQLQIEISA-N 242.319 1.524 0 40 BDAB CCOC(=O)[C@@H]1C[C@@]12C(=O)Nc1ccccc12 75250211 YWDXJHCEEUYKQN-ZANVPECISA-N 231.251 1.460 0 40 BDAB COCC(=O)N1CCc2cc(C(C)=O)ccc21 75249082 HLIQRNRIEMCAPY-UHFFFAOYSA-N 233.267 1.425 0 40 BDAB CNc1nc(C(F)(F)F)ccc1C(=O)OC 118897937 ZIOAAXWBZVQIIT-UHFFFAOYSA-N 234.177 1.929 0 40 BDAB Cc1cccc(C(=O)N2CCNC[C@H]2C)c1 54370402 ADQUYYWWURPHMP-LLVKDONJSA-N 218.300 1.429 0 40 BDAB N[C@H](Cc1cc(F)cc(Cl)c1)C(=O)O 2527760 DORXZOHSYXOQIU-MRVPVSSYSA-N 217.627 1.434 0 40 BDAB C[C@@]1(C(=O)O)CC(=O)c2ccccc2O1 11849074 NPDBTRXCSLQBLW-NSHDSACASA-N 206.197 1.495 0 40 BDAB CCCNC(=O)c1nn(C)c(=O)c2ccccc12 2630200 KAHYZGIPYZKHPN-UHFFFAOYSA-N 245.282 1.073 0 40 BDAB COC1CCN([C@H]2CCCC[C@@H]2N)CC1 37266112 MUSCNOITVGNPJL-RYUDHWBXSA-N 212.337 1.367 0 40 BDAB in-vitro Cn1cccc1CNCc1ccnn1C 20351267 SORQFYKQSBEIES-UHFFFAOYSA-N 204.277 1.048 0 40 BDAB CC[C@H](C)NC(=O)c1ccnc(-n2ccnc2)c1 48297671 AXNFBXOCCFPSPZ-JTQLQIEISA-N 244.298 1.796 0 40 BDAB O=S(=O)(c1ccnc(Cl)c1)N1CCCC1 38008341 DNGHNDRAXSNLLB-UHFFFAOYSA-N 246.719 1.520 0 40 BDAB in-vitro CCOc1nc(C(=O)NCc2ccncc2)co1 96012246 CCGGWOGMJQOZOX-UHFFFAOYSA-N 247.254 1.398 0 40 BDAB c1ncn(-c2ccc(OC[C@H]3CO3)cc2)n1 39391435 DFHZYFPOGKVVGH-NSHDSACASA-N 217.228 1.045 0 40 BDAB CCOC(=N)CN1C(=O)c2ccccc2C1=O 5119078 QCXJDOJJKRLMTE-UHFFFAOYSA-N 232.239 1.296 0 40 BDAB O=C(O)c1cc(-c2cccs2)[nH]c(=O)n1 19702640 PCBIJYOLICKSPU-UHFFFAOYSA-N 222.225 1.197 0 40 BDAB C[C@H](Oc1ccccc1Cl)C(=O)NCCN 19787139 SCDUJOUDODEHEF-QMMMGPOBSA-N 242.706 1.182 0 40 BDAB O=C(O)[C@@H]1CS[C@H]([C@H]2CC=CCC2)N1 4647176 KORGWTQUZHJROE-XHNCKOQMSA-N 213.302 1.458 0 40 BDAB C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1 88247634 HBFRNKXGNAOUDC-JGVFFNPUSA-N 200.282 1.262 0 40 BDAB in-vitro CN(C)C(=O)c1cn(Cc2cccc(F)c2)nn1 96467683 QPGUSKHYPBUXDQ-UHFFFAOYSA-N 248.261 1.167 0 40 BDAB CCCc1cc(NC(=O)[C@H]2CCOC2)n(C)n1 90819128 HIPCQOOWOGZUSX-VIFPVBQESA-N 237.303 1.348 0 40 BDAB Cc1nn(-c2ccc(F)cc2)cc1CNC=O 69568745 BOAKUCHPPMIHDQ-UHFFFAOYSA-N 233.246 1.566 0 40 BDAB Cc1csc([C@@H](C)NC(=O)NCCCO)n1 69829526 KLACFTRJFFIVEA-MRVPVSSYSA-N 243.332 1.194 0 40 BDAB CCCCCN1CC(=O)N[C@@H]1c1csnn1 97052932 CZUZZUVZPHZSEK-JTQLQIEISA-N 240.332 1.159 0 40 BDAB c1cc(N2CCN(C[C@H]3CCOC3)CC2)ccn1 89884964 LUVTWYLMBAVPLR-CYBMUJFWSA-N 247.342 1.240 0 40 BDAB C[C@H](CSC[C@@H](O)CO)c1ccccc1 89904121 PMEDYICGZDNDFK-PWSUYJOCSA-N 226.341 1.877 0 40 BDAB C[C@@H](O)CCN(C)c1ncnc2ccc(F)cc12 76064112 DJJYDFGAAVPKSM-SECBINFHSA-N 249.289 1.976 0 40 BDAB CC(C)=CC(=O)NC[C@@H](C(=O)O)c1ccccc1 61608446 KLTBNDCTHDNEQM-GFCCVEGCSA-N 247.294 1.937 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@H](N)CS2)C1 306145683 NLXUFFJGHBSUJP-QMMMGPOBSA-N 244.360 1.440 0 40 BDAB CC(=O)N[C@H](C(=O)O)[C@@H]1CCc2ccccc21 26896439 AJAXXAJNHSPYNT-NEPJUHHUSA-N 233.267 1.306 0 40 BDAB O=C1CC[C@@H]2[C@H](O)c3ccsc3CN12 62702373 XDFGKFSIVKZXKJ-GMSGAONNSA-N 209.270 1.286 0 40 BDAB O=C(OCc1ccccc1)c1ccc(O)nn1 70451426 ZMCOUYJWPFHEOJ-UHFFFAOYSA-N 230.223 1.539 0 40 BDAB O=C(O)CN(Cc1ccc(F)cc1)C1CC1 32014398 AZOOZQAYIMNKEX-UHFFFAOYSA-N 223.247 1.875 0 40 BDAB Clc1cccc(-n2nnnc2Cl)c1 72220715 XFKQYCYVUJYHDQ-UHFFFAOYSA-N 215.043 1.969 0 40 BDAB CC(C)(C)OC(=O)N1CCN2C(=O)CC[C@@H]2C1 123524847 HHGDFOURWVOVPO-SECBINFHSA-N 240.303 1.228 0 40 BDAB C[C@@H](c1ccco1)N(C)C(=O)[C@@H]1CCCO1 71867086 IEFAMWSSIWSLNO-ONGXEEELSA-N 223.272 1.978 0 40 BDAB Sc1nnc2n1NC(c1ccccc1)=NC2 70503738 SNUKIGKDNCVWKW-UHFFFAOYSA-N 231.284 1.071 0 40 BDAB O=C(O)CN(Cc1nccnc1Cl)C1CC1 79435959 XZXKFKXFDMVIAX-UHFFFAOYSA-N 241.678 1.179 0 40 BDAB COC(=O)c1ccc(N2CCNC[C@@H]2C)cc1 39952481 VBZAHOUQJUGYHM-JTQLQIEISA-N 234.299 1.271 0 40 BDAB Cc1nc(-c2noc(-c3cncnc3C)n2)co1 216623230 KPEFBBMJYJIMAI-UHFFFAOYSA-N 243.226 1.798 0 40 BDAB Cc1ccccc1CC(=O)N1CCCOCC1 335290704 UNCFXRLOFPMIHN-UHFFFAOYSA-N 233.311 1.786 0 40 BDAB O=C1C[C@H](C(F)F)Cc2[nH]c(=O)ccc21 217650954 KKCHXDCQYZZHHZ-RXMQYKEDSA-N 213.183 1.385 0 40 BDAB COCCNCc1cccc(F)c1F 35223345 TUIGHPAVVOPTGX-UHFFFAOYSA-N 201.216 1.701 0 40 BDAB CNC[C@@H](O)c1ccc(Br)c(O)c1 77284972 HORCUMBGZJNHOT-SECBINFHSA-N 246.104 1.408 0 40 BDAB in-vitro COC(=O)[C@@H]1CC[C@@H](c2ccccc2)NC1 215438878 AASKKLGNFGJCHU-NEPJUHHUSA-N 219.284 1.900 0 40 BDAB CC1(C)C[C@@H](N[C@@H]2C=C[C@H](CO)C2)C(C)(C)O1 183586742 GNPQVBONRZOYSL-QJPTWQEYSA-N 239.359 1.859 0 40 BDAB CCC[C@H](NCc1cnc(CC)nc1)C(=O)O 218754766 PZWVUVLSYLXRNZ-JTQLQIEISA-N 237.303 1.382 0 40 BDAB OCCNC[C@@H]1CCCN(Cc2ccccc2)C1 79393481 FRALCQXAZQYWSC-HNNXBMFYSA-N 248.370 1.481 0 40 BDAB COCCOc1cc(C(C)=O)c(N)cc1OC 40435285 NHKBMQIYVUFDRY-UHFFFAOYSA-N 239.271 1.505 0 40 BDAB C[C@H](O)Cc1cc(Br)ccn1 84287928 OSYARMWPYONNTQ-LURJTMIESA-N 216.078 1.767 0 40 BDAB NC(=O)Cc1nc2c(s1)CCCCC2 85397220 AZALLDLSEWONPO-UHFFFAOYSA-N 210.302 1.440 0 40 BDAB Nc1ccc(CC(=O)O)c(OC(F)(F)F)c1 228907998 QFVFXHRFQOLXNP-UHFFFAOYSA-N 235.161 1.795 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)C[C@H]1CCCNC1 88247618 HXRMBJYKFKADGB-NXEZZACHSA-N 228.336 1.045 0 40 BDAB O=Cc1ccc2ccc3nccnc3c2n1 96029314 VIYZBHRARIVLOX-UHFFFAOYSA-N 209.208 1.991 0 40 BDAB CCN(Cc1cnn(CC)c1)C[C@@H](C)N 96523906 VNGKLGDIDAPYEV-SNVBAGLBSA-N 210.325 1.072 0 40 BDAB CN1C(=O)C[C@@H](c2ccccc2)C12CCNCC2 96199660 GHRYSJPLDYPNCU-ZDUSSCGKSA-N 244.338 1.755 0 40 BDAB COc1ccccc1[C@H]1CNc2nc[nH]c(=O)c21 96517553 OETRKOWEVBGXEC-SECBINFHSA-N 243.266 1.336 0 40 BDAB O[C@H]1CCc2c(Br)cncc21 95835445 SZEOJTCTXPPVLM-QMMMGPOBSA-N 214.062 1.824 0 40 BDAB in-vitro CCc1n[nH]c([C@@H](N)c2cccc(OC)c2)n1 95533589 CMNJASPKJZPSCU-NSHDSACASA-N 232.287 1.424 0 40 BDAB O=C(OC1CCOCC1)c1cncc(F)c1 97230283 FDRLBEOJENRWGU-UHFFFAOYSA-N 225.219 1.557 0 40 BDAB O=C(Nc1ccccc1)[C@H](O)C(F)(F)F 96171748 AIWAGMKUQLZLFD-ZETCQYMHSA-N 219.162 1.548 0 40 BDAB Cc1ccc(C(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)cc1 96245659 GJFSBWUOYIMQNM-RYUDHWBXSA-N 244.294 1.098 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](O)CC[C@@H]21 95743489 KEZZKTYQLOJDSX-GUBZILKMSA-N 227.304 1.767 0 40 BDAB CCCNC(=O)c1cc(-n2ccnc2)ccn1 85472858 MNXDJOPVXONSTH-UHFFFAOYSA-N 230.271 1.407 0 40 BDAB COC(=O)c1ccc(C)c(N2C(=O)CCC2=O)c1 255190308 WJDWAMUTCKXDHK-UHFFFAOYSA-N 247.250 1.435 0 40 BDAB Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O 26664204 FMUWJXJGJZXYJN-UHFFFAOYSA-N 209.636 1.429 0 40 BDAB O=C1NC(=O)/C(=C/Nc2nccs2)S1 618254469 CASQVSXRSHBDCW-ARJAWSKDSA-N 227.270 1.379 0 40 BDAB CCc1noc(-c2cnn3c2CCCC3)n1 269712913 PBUXDGKIDFMNRV-UHFFFAOYSA-N 218.260 1.832 0 40 BDAB O=C1CCc2nc(C(F)(F)F)ccc2N1 642882553 LECBKPCGMIIASI-UHFFFAOYSA-N 216.162 1.985 0 40 BDAB Cc1cc(F)ccc1NC(=O)NCCC(=O)O 40552907 FZCZBTPSGYMLOQ-UHFFFAOYSA-N 240.234 1.730 0 40 BDAB C[C@@](O)(CCc1ccccc1)CNC(=O)C1CC1 62021394 YNMFOCQPZWONAQ-OAHLLOKOSA-N 247.338 1.896 0 40 BDAB O=C(O)c1cncc(SC(F)(F)F)n1 91252886 FQAVNQWKZAALSI-UHFFFAOYSA-N 224.163 1.787 0 40 BDAB O=C(NCCc1ccoc1)c1ccco1 90607367 YVYHRWJVYNFTHY-UHFFFAOYSA-N 205.213 1.845 0 40 BDAB CC(C)[C@H](CCO)Nc1cncc(Cl)n1 96427265 NJSRQYSJZDCIHE-QMMMGPOBSA-N 229.711 1.949 0 40 BDAB COC(=O)c1cncc(P(C)(C)=O)c1 1887595512 RAUTWYDRPAZGIJ-UHFFFAOYSA-N 213.173 1.116 0 40 BDAB CN1CCNc2ncc(Br)cc21 216326068 ZKTUOAOQCBTIMC-UHFFFAOYSA-N 228.093 1.706 0 40 BDAB CN1CCC2(CCNCC2(F)F)CC1 257888688 TZIOQMIMEXODKL-UHFFFAOYSA-N 204.264 1.327 0 40 BDAB CCOC(=O)c1noc2ccc(N)cc12 259996772 GRMCKIBWGZCJJG-UHFFFAOYSA-N 206.201 1.587 0 40 BDAB C[C@@H]1CN(CN2CCCCC2=O)C[C@@H](C)O1 33380917 LADXOBIJTKLILR-GHMZBOCLSA-N 226.320 1.066 0 40 BDAB Nc1c(C(=O)O)ncn1Cc1ccccc1 34210905 HBZUWMHXTXOATP-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB in-vitro NC(=S)NC(=O)[C@H]1C[C@H]1c1ccccc1 5774963 PNHKIERLHQGOBO-IUCAKERBSA-N 220.297 1.150 0 40 BDAB C[C@H](N)c1cccc(N2CCOCC2)c1 12357005 HUBJUNYFFJVKPC-JTQLQIEISA-N 206.289 1.543 0 40 BDAB C[C@H](c1ccccc1)[C@H]1N[C@@H](C(=O)O)CS1 12954207 XTLKRSWKWLNJDS-IEBDPFPHSA-N 237.324 1.906 0 40 BDAB Cc1c(N)[o+]nn1Cc1ccc2c(c1)OCO2 17013109 YGFBXJTUOUBXAT-UHFFFAOYSA-N 234.235 1.425 0 40 BDAB O=c1c2nc[nH]c2ncn1Cc1ccccc1 17040578 SVDKHKDEPPBDQZ-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB CC1(C)CC(=O)C[C@H](Nc2nonc2N)C1 19974002 FDUXOIGOAZAKGA-LURJTMIESA-N 224.264 1.212 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1ccc2[nH]nnc2c1 24760029 KULDYXAKNMUHNH-SECBINFHSA-N 244.298 1.973 0 40 BDAB CCn1cc(CNC(=O)c2ccncc2)cn1 27918863 IGSHZXAEFYXEHZ-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB CCOC(CN1C[C@H](C)O[C@H](C)C1)OCC 82486122 VQNLEKWXZULGPC-PHIMTYICSA-N 231.336 1.495 0 40 BDAB CCOc1cccc(OCCNC(C)=O)c1 244055211 TVMGTNZMWJDDKX-UHFFFAOYSA-N 223.272 1.600 0 40 BDAB Cc1nc(-c2ccncc2)nc(NN)c1C 51153649 VCZLSQPSWBIHSE-UHFFFAOYSA-N 215.260 1.441 0 40 BDAB O=C(O)CN(Cc1ccccc1)C1CC1 32010434 QCOGVQDERMXMQC-UHFFFAOYSA-N 205.257 1.736 0 40 BDAB CNC(=O)C(NC(=O)c1ccccc1)=C(C)C 507636 GDIHEHLMRJBEMM-UHFFFAOYSA-N 232.283 1.456 0 40 BDAB COC(=O)N1N=C(C)C[C@]1(O)C(F)(F)F 4559027 KAYSVCLHYOBVFE-LURJTMIESA-N 226.154 1.085 0 40 BDAB O[C@]1(C(F)(F)F)CC(c2ccccc2)=NN1 171516 WNDVRVOHAVKFIS-VIFPVBQESA-N 230.189 1.635 0 40 BDAB CC1CCC(N2C[C@@H](C(=O)O)CC2=O)CC1 1063331 BJIQLSRXOWUKSC-KYHHOPLUSA-N 225.288 1.498 0 40 BDAB in-vitro Cc1noc(NC(=O)[C@H]2CC=CCC2)n1 42702630 VQIFGCFISWZCGP-QMMMGPOBSA-N 207.233 1.673 0 40 BDAB Cc1ccnc(N[C@@H]2CCN3CCCC[C@H]23)n1 61859328 GMEVBTZDVBCRCS-VXGBXAGGSA-N 232.331 1.824 0 40 BDAB CC(Nc1ncccn1)Nc1ncccn1 1586259 OCOLVUIGEDUICC-UHFFFAOYSA-N 216.248 1.137 0 40 BDAB COC(=O)[C@H]1CC[C@](C)(C(N)=O)C1(C)C 1679962 ICJYRSYOGXZDBJ-RDDDGLTNSA-N 213.277 1.087 0 40 BDAB CCCC[C@H]1OCCO[C@@H]1[C@@H]1COCCO1 1684641 XMRNRCXSKHBACG-WOPDTQHZSA-N 230.304 1.376 0 40 BDAB CCCOC(=O)CC(=O)CC(=O)OCCC 2564047 PFZJNYMUJATACX-UHFFFAOYSA-N 230.260 1.242 0 40 BDAB Cc1ccc2c(c1)[C@@]1(C)O[C@@H](C=C[C@@H]1O)O2 104236847 DYPPSDWPSLYOFZ-RWMBFGLXSA-N 218.252 1.876 0 40 BDAB C[C@H]1CC(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]12)C31OCCO1 104284460 HQYHVPJKYHTCFR-UXGSPEMBSA-N 220.268 1.387 0 40 BDAB NC(=O)CSc1ccc(F)cc1F 36962722 DSPMREAJWRFGMS-UHFFFAOYSA-N 203.213 1.542 0 40 BDAB CCc1ccc(C(=O)NCCCn2ccnc2)o1 46418399 VCCMJNJOUVSLPA-UHFFFAOYSA-N 247.298 1.859 0 40 BDAB CSc1ncc(CNCCCCO)cn1 62717264 RERCRXOCCBLKLL-UHFFFAOYSA-N 227.333 1.061 0 40 BDAB COCc1cccc(C(=O)N2CCO[C@H](C)C2)c1 12927523 AIURLPDETGZGPE-LLVKDONJSA-N 249.310 1.694 0 40 BDAB CCC(=O)NCC(=O)Nc1ccccc1CC 9314658 MXKPKNSVGIWPKN-UHFFFAOYSA-N 234.299 1.714 0 40 BDAB CCOC(=O)[C@H]1CC(C)(C)N2CCC[C@H]12 4342605 KKHJUVUUBQTBMI-VHSXEESVSA-N 211.305 1.812 0 40 BDAB COc1cccc(CNC(=O)c2ccno2)c1 6584926 JNZBAHSMPAMNFG-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB CC(=O)N[C@@H](C(=O)NCc1ccccc1)C(C)C 6510308 FHPYYONXWDZUGV-CYBMUJFWSA-N 248.326 1.464 0 40 BDAB COC(=O)C[C@@H](C)NC(=O)c1cccnc1C 74689732 AFGXPOVLWVRFLG-MRVPVSSYSA-N 236.271 1.071 0 40 BDAB Cc1ccc(CCCC(=O)N(C)CC(N)=O)cc1 71821523 FLVMMGBSNXZPQQ-UHFFFAOYSA-N 248.326 1.261 0 40 BDAB CN1C[C@](C)(O)C(=O)C[C@@H]1/C=C/c1ccccc1 16948498 DHFSZVAQOILKKU-JTMKOSTRSA-N 245.322 1.724 0 40 BDAB CCn1ccnc1CN1CCc2cncnc2C1 69510134 ODPHDRRLFXRZGQ-UHFFFAOYSA-N 243.314 1.251 0 40 BDAB CCO[C@@H]1C[C@H](NCC(=O)NC(C)C)C1(C)C 85381283 BIRWEGLMFVJYDE-WDEREUQCSA-N 242.363 1.304 0 40 BDAB Cc1ccc(Cn2cccc(C(=O)O)c2=O)cc1 8769013 AGFKLIIEOYDROP-UHFFFAOYSA-N 243.262 1.903 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2cccc(C)c2)C1 71144052 UAWSDPQGZFGQJL-LBPRGKRZSA-N 232.327 1.677 0 40 BDAB CN1CCC[C@H]1c1cccc(CCC(=O)O)n1 72344505 KVSZKDGWGLUHGU-LBPRGKRZSA-N 234.299 1.866 0 40 BDAB CCc1cc(C(=O)NCCN(CC)CC)n[nH]1 97288077 YQDSUCONEHPDFI-UHFFFAOYSA-N 238.335 1.044 0 40 BDAB Cc1cc(C(=O)N2C[C@@H]3CCCC[C@H]3C2)nn1C 89600849 ZQTJGYONMZHTRK-RYUDHWBXSA-N 247.342 1.991 0 40 BDAB COC(=O)[C@H](NCc1ccco1)C(C)C 22123428 RCUKNXVWBFFDBV-SNVBAGLBSA-N 211.261 1.567 0 40 BDAB O=C1C[C@H](C(=O)O)c2cccc(F)c2N1 62712386 BHZQGMYIFIKJRH-LURJTMIESA-N 209.176 1.336 0 40 BDAB CSc1nnc(C)n1NC(=O)c1ccccc1 33688173 GTEPNUYWNQAGHY-UHFFFAOYSA-N 248.311 1.692 0 40 BDAB O=C1C[C@]2(CCCCN2CC2CC2)CN1 306141607 WCAQEUUVJFNFQU-GFCCVEGCSA-N 208.305 1.141 0 40 BDAB c1cncc(CNCCCn2ccnc2)c1 39170030 SVVCMJGGHPTQIV-UHFFFAOYSA-N 216.288 1.458 0 40 BDAB C[C@H]1CCc2cc(OCC(=O)O)ccc2N1 217612775 VRVZSLDSCOJNEL-QMMMGPOBSA-N 221.256 1.897 0 40 BDAB Cc1ccc(Cn2ccc(C(=O)O)n2)cc1 70707265 JFFQUPVJEDXZEC-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB CC(C)=CC(=O)N1CCC(NCC2CC2)CC1 122245137 AJYIRBSJVGXJAW-UHFFFAOYSA-N 236.359 1.943 0 40 BDAB CNC(=O)C[C@H](c1ccccc1)[C@@H]1CCCNC1 72208340 HVIYGSUTDMLSMT-ZIAGYGMSSA-N 246.354 1.906 0 40 BDAB CN1CCN(c2ccc(C3=NCCC3)cn2)CC1 72216503 BIDZXZVUVPLRLP-UHFFFAOYSA-N 244.342 1.416 0 40 BDAB Cc1ccc([C@@H]2[C@H](CO)[C@@H]2S(C)(=O)=O)cc1 218387823 CONVFPDKKWTJBW-TUAOUCFPSA-N 240.324 1.114 0 40 BDAB C=Cc1ccc(N2CCNCC2)nc1C 72224632 XNXFGQIRJRNYSR-UHFFFAOYSA-N 203.289 1.443 0 40 BDAB Cc1ccc(-c2nc(N)cc(=O)[nH]2)cc1C 49468756 GTBJHZMRMKWTRF-UHFFFAOYSA-N 215.256 1.636 0 40 BDAB Cc1cc(=O)c(C(=O)OC2CCCC2)c[nH]1 79111835 VSRAUINZQVKSAO-UHFFFAOYSA-N 221.256 1.783 0 40 BDAB O=CN1CCCC[C@@H]1c1ccc[nH]c1=O 72212339 ARWDDEKOCPDJPM-SNVBAGLBSA-N 206.245 1.058 0 40 BDAB CC(C)Oc1ccc(C(=O)N(C)C)cn1 40525033 HARNQGJIFLZTRE-UHFFFAOYSA-N 208.261 1.571 0 40 BDAB CC(C)c1ccc(N2C(=O)[C@@H](N)[C@H]2C)cc1 225776080 ZFJRRHWMTSTSBR-SKDRFNHKSA-N 218.300 1.872 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C(=O)O)[C@H]1C2 226072835 WQJNGLXEWNXGLB-HRDYMLBCSA-N 241.287 1.717 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1ccccc1F 229561360 JATIYLSJUTVQKD-MFKMUULPSA-N 223.291 1.729 0 40 BDAB Cn1ncnc1C(=O)C(Cl)(Cl)Cl 40448243 BVVCMIMLIPJZEB-UHFFFAOYSA-N 228.466 1.368 0 40 BDAB CO[C@@H]1CCNC[C@H]1Cc1ccccc1F 221730578 VCBFOQGKCSUXAW-DGCLKSJQSA-N 223.291 1.993 0 40 BDAB O=C1NCCc2c(Br)cncc21 95763478 KFLWJWILEDINQR-UHFFFAOYSA-N 227.061 1.130 0 40 BDAB c1coc(CN2CC3(CCCCN3)C2)c1 96050990 AILRGHOYYLJBTR-UHFFFAOYSA-N 206.289 1.608 0 40 BDAB CCS(=O)(=O)Nc1ccnn1[C@@H](C)C1CC1 97098407 HMUQLZJCVKHRFO-QMMMGPOBSA-N 243.332 1.616 0 40 BDAB CCNc1ccc2ncc(Br)n2n1 95098262 BASFBOAEUBHURT-UHFFFAOYSA-N 241.092 1.924 0 40 BDAB c1ccc(N2CCN(c3nncs3)CC2)cc1 267949453 PXKOCYFXRQCEKZ-UHFFFAOYSA-N 246.339 1.865 0 40 BDAB COCCN1C[C@@H](O)C[C@H]1CC(C)C 242543506 KCSROKQMPMKGEU-MNOVXSKESA-N 201.310 1.114 0 40 BDAB CNc1cc([C@H]2CCCN2C)nc(C)n1 257252894 JWONDWWDFHERKM-SNVBAGLBSA-N 206.293 1.593 0 40 BDAB c1ncc(CN2CC[C@H](c3ccn[nH]3)C2)cn1 257335316 YJQHYZPTYGZSCU-NSHDSACASA-N 229.287 1.189 0 40 BDAB Cn1ccnc1-c1cnc(C[C@H]2CCNC2)cn1 257318364 VNOXNQMWKYYZAO-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB O=C(O)[C@H]1C[C@H](C(=O)OCc2ccccc2)C1 257352479 LOLMPSNXYJYMDY-XYPYZODXSA-N 234.251 1.841 0 40 BDAB FC1(F)CN[C@H](c2noc(C3CC3)n2)C1 585146134 QXZAHYMDJGPNKB-LURJTMIESA-N 215.203 1.617 0 40 BDAB COC[C@H](C)NC(=O)CN1CCCCCCC1 65550939 GQWLFRZVZWTZOZ-LBPRGKRZSA-N 242.363 1.404 0 40 BDAB CP(C)(=O)c1csc(C(=O)O)c1 1887596199 IAUFTVZQJXFLHG-UHFFFAOYSA-N 204.187 1.694 0 40 BDAB C[C@@H](O)c1cn(-c2ccc(F)cc2)nn1 72155578 NIYFBLZUNHUHEM-SSDOTTSWSA-N 207.208 1.460 0 40 BDAB CN1CCCc2cc(C=O)cc(C=O)c21 47843890 YPAMOMZXFAPMEL-UHFFFAOYSA-N 203.241 1.694 0 40 BDAB in-vitro CNCCCC(=O)N1CCc2ccc(O)cc2C1 37823155 ZKXKEYMEFNOEOB-UHFFFAOYSA-N 248.326 1.277 0 40 BDAB Cc1cc(Br)cc(C=O)n1 59790127 RKFCKLORODWILJ-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB in-vitro Nc1nc2cccnc2cc1Br 343347 RITKNMWTDHIWLL-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB COc1nccn(-c2cccc(C)c2C)c1=O 2298047630 JDDAURFZEGRPQS-UHFFFAOYSA-N 230.267 1.858 0 40 BDAB Cn1ncc(I)c1F 1548898024 VFTNOYRTEDXUNS-UHFFFAOYSA-N 225.992 1.164 0 40 BDAB C[C@H](CC(=O)NC[C@@H](C)O)CC(C)(C)C 1687207 MTROKFABXCHOSX-NXEZZACHSA-N 215.337 1.946 0 40 BDAB Cc1nccn1CC1CN(c2ncncc2F)C1 1889081484 DVMBPQJOBNRTFM-UHFFFAOYSA-N 247.277 1.257 0 40 BDAB Cc1ccc(NC(=O)NO)cc1NC(=O)NO 5260178 UNUAVZXKYDWPSH-UHFFFAOYSA-N 240.219 1.016 0 40 BDAB C[C@@H]1CC(=O)c2cc3oc(=O)n(C)c3cc21 5518815 MAAQCVAEEVPAAX-ZCFIWIBFSA-N 217.224 1.821 0 40 BDAB Cc1cc(C)nc(SC(=O)c2cnccn2)n1 5744095 IJFHIXBQWLVJID-UHFFFAOYSA-N 246.295 1.816 0 40 BDAB CCCC(=O)OC[C@H](CO)OC(=O)CCC 13515666 AWHAUPZHZYUHOM-VIFPVBQESA-N 232.276 1.034 0 40 BDAB in-vitro OC[C@@H]1S[C@H](c2ccccc2)C[C@@H]1O 17258851 LPRPVJLJWYSIBA-DCAQKATOSA-N 210.298 1.586 0 40 BDAB CCOCC/C(C(=O)O)=C(/CC)C(=O)O 17301653 AGKQSRQNARYYRQ-BQYQJAHWSA-N 216.233 1.289 0 40 BDAB CCOC(=O)CC[C@@H]1C=CC=C[C@@]1(C)O 204969818 OSPQDWHLRXVUEV-CMPLNLGQSA-N 210.273 1.823 0 40 BDAB C[C@H](SC(F)(F)F)C(=O)Nc1ncn[nH]1 30638413 FGJRKXMHDJVKBX-VKHMYHEASA-N 240.210 1.385 0 40 BDAB COc1ccc(C(=O)N2CCC2)c(OC)c1 13011957 PNGDKGRIHMNAMK-UHFFFAOYSA-N 221.256 1.550 0 40 BDAB O=C(C1CC(F)(F)C1)N1CCC[C@@H]1CO 340330022 JSRVBCKHCRBQOD-MRVPVSSYSA-N 219.231 1.015 0 40 BDAB O=C(NCC1CCCCC1)C1CCNCC1 37259890 MORXJHUNOGZKBQ-UHFFFAOYSA-N 224.348 1.683 0 40 BDAB CC(=O)Oc1ccc(-c2nnc(C)o2)cc1 101205085 NVPOCYJUBRRRID-UHFFFAOYSA-N 218.212 1.970 0 40 BDAB COC(=O)c1ccc(-n2cc(C)cn2)c(N)c1 41079693 BEIJDKVQTFRBSK-UHFFFAOYSA-N 231.255 1.550 0 40 BDAB in-vitro O=S(=O)(NC1CCCC1)N1CCCCCC1 23390948 LHBHYYOAEKZUQY-UHFFFAOYSA-N 246.376 1.639 0 40 BDAB CC(C)(C)[C@@H](NCC(N)=O)c1ccccc1 54396930 VFYVUSLOCXQTDQ-LBPRGKRZSA-N 220.316 1.849 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CCCN2)c1 19409490 PTKSINOHCHYASA-LLVKDONJSA-N 204.273 1.686 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CSCN2)cc1C 19473213 GNSYAICODWDDRV-LLVKDONJSA-N 236.340 1.904 0 40 BDAB in-vitro Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1Cl 73667104 DMMRZGWLXKRLOX-MRVPVSSYSA-N 248.735 1.513 0 40 BDAB CCOC(=O)C(=O)CC(=O)N(C)c1ccccc1 1700586 QYJFVMJDMOLZNJ-UHFFFAOYSA-N 249.266 1.172 0 40 BDAB CCCC(=O)NS(=O)(=O)c1ccc(C)cc1 1726548 HXVBEGTXQVNSQD-UHFFFAOYSA-N 241.312 1.600 0 40 BDAB O=C1Nc2ccccc2N2C(=O)CC[C@@H]12 2035211 IGGJFWHMDVHJFQ-VIFPVBQESA-N 202.213 1.134 0 40 BDAB CC(=O)N[C@H](CCC(=O)c1ccccc1)C(=O)O 2046480 HYMHQWHWVZXOKO-LLVKDONJSA-N 249.266 1.239 0 40 BDAB C[C@@H](O)COC(=O)NCc1ccccc1 2048632 KYBYNFMLLRKFHT-SECBINFHSA-N 209.245 1.294 0 40 BDAB CN1CCC(=O)Nc2cc(C(=O)O)ccc21 43599033 IQORTEVXEXTVFA-UHFFFAOYSA-N 220.228 1.163 0 40 BDAB in-vitro COc1cccc2c(C(=O)O)nn(C)c12 107441444 BGVVIZFXEYCFCD-UHFFFAOYSA-N 206.201 1.280 0 40 BDAB COc1ccc2c(ccn2CCCN)c1 26461955 JSSJIRBSIAJMNL-UHFFFAOYSA-N 204.273 1.999 0 40 BDAB O=C(NCCO)c1ccc2ccccc2c1 8714270 NVTMNQAPQCERQB-UHFFFAOYSA-N 215.252 1.562 0 40 BDAB COc1cc(N)c(N)c(Br)c1 57353812 XUYKLQKZGOEMLY-UHFFFAOYSA-N 217.066 1.622 0 40 BDAB in-vitro Cc1cc(O)n2nc([C@@H]3CCCNC3)cc2n1 100227206 LWLPGCHQVFOCGM-SECBINFHSA-N 232.287 1.210 0 40 BDAB COCc1ncc(Br)c(C(=O)O)n1 58041942 CCDRTBDMOTYRNT-UHFFFAOYSA-N 247.048 1.084 0 40 BDAB O[C@@H]1C[C@H]2c3ccccc3[C@H]1c1cccc[n+]12 104137538 CEHXFVIZASBKFQ-ZNMIVQPWSA-N 224.283 1.773 0 40 BDAB CN1CCC[C@]1(CCCc1ccccn1)C(=O)O 72343766 QZQZLYTZLQHUHD-CQSZACIVSA-N 248.326 1.953 0 40 BDAB CCONC(=O)c1cc(-c2ccccc2)[nH]n1 36392421 QUAHPVPIODZSMI-UHFFFAOYSA-N 231.255 1.758 0 40 BDAB Cc1csc(NC(=O)c2cc[n+]([O-])cc2)n1 3260652 BEQYQDIAVDUIRA-UHFFFAOYSA-N 235.268 1.337 0 40 BDAB CC(C)[C@@H](NC(=O)CC[C@H]1CCCO1)C(=O)O 37432866 BYTMLOPCUWOLGL-MWLCHTKSSA-N 243.303 1.171 0 40 BDAB CC[C@@H](C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 12859086 NYABRDWMUGXETR-SSDOTTSWSA-N 233.271 1.841 0 40 BDAB O=C(O)[C@@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 13171223 JENQAOIBEHEDHI-GHMZBOCLSA-N 237.299 1.666 0 40 BDAB Nc1cc(-c2ccc(Cl)cc2)nn1CCO 19689097 LQWMCHPLHSXJRF-UHFFFAOYSA-N 237.690 1.778 0 40 BDAB CC(=O)NCCC(=O)Nc1cc(F)ccc1C 6638293 XWQUPGYZTKMBQS-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB CC(C)[C@@H]1NC(=O)N[C@H](CC(=O)O)C1(C)C 5847236 ZBAUWHVYDITMCK-APPZFPTMSA-N 228.292 1.193 0 40 BDAB CN1CCN(c2cc(=O)oc3ccccc23)CC1 4902845 CQSIQJBRKJHVER-UHFFFAOYSA-N 244.294 1.545 0 40 BDAB Cc1ccc(O)c(C(=O)Nc2nncn2C)c1 97379619 WZAQRJSDXIUJKK-UHFFFAOYSA-N 232.243 1.081 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1ccc(C)c(C)c1 7643609 FLCYAXDMZMUIEE-NSHDSACASA-N 248.326 1.558 0 40 BDAB COc1ccc(Cc2noc(O)n2)cc1 17110196 DHOUGXXMABTIJG-UHFFFAOYSA-N 206.201 1.375 0 40 BDAB Cc1nc2n(n1)C[C@H](NCc1ccsc1)CC2 69778476 AMKWFZRKGACMCE-LLVKDONJSA-N 248.355 1.753 0 40 BDAB C[C@H](N[C@H](C(N)=O)c1ccccc1)C1CC1 73501150 VGSOWOQFMHLTSY-CABZTGNLSA-N 218.300 1.601 0 40 BDAB Cc1cc(C(=O)NCc2c(C)noc2C)no1 95955172 MUEQVDQLVXTRHI-UHFFFAOYSA-N 235.243 1.518 0 40 BDAB O=C(Nc1ccc(=O)[nH]c1)c1ccc(F)cc1 74826381 SCSMYURORHCHSJ-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB CCCCc1noc([C@@H](C)n2occc2=O)n1 89954882 UPZQCGDMAYKTEH-MRVPVSSYSA-N 237.259 1.776 0 40 BDAB O=C(CN1CCOCC1)Nc1cccc(F)c1 26103398 GPLDJFZAUDSSMX-UHFFFAOYSA-N 238.262 1.096 0 40 BDAB c1cc(CO[C@@H]2CC[C@@H]3NCCO[C@H]32)ccn1 306128150 GRYSRZGFDQGMMA-YNEHKIRRSA-N 234.299 1.118 0 40 BDAB Nc1nnc(-c2ccnn2C2CCCC2)s1 408717534 GHACYGXZPRDBJD-UHFFFAOYSA-N 235.316 2.099 0 40 BDAB Cc1cc(C)n(CC(=O)Nc2cnn(C)c2C)n1 28574997 VKOPODBXPRIRJI-UHFFFAOYSA-N 247.302 1.181 0 40 BDAB CCc1ccccc1N1C[C@H](C(=O)NC)CC1=O 20371526 KSPYBIMKHRUHSI-LLVKDONJSA-N 246.310 1.348 0 40 BDAB CC(C)N1CCC(n2cc(N)cn2)CC1 66351592 ZZQXMFFNBHDUDC-UHFFFAOYSA-N 208.309 1.511 0 40 BDAB CCn1nc(N)cc1C(=O)NC1CCCCC1 408716824 RJUNJOZGMQGLDF-UHFFFAOYSA-N 236.319 1.548 0 40 BDAB O=C(O)C1(C(=O)O)[C@H]2CCCCCC[C@H]21 3852245 LGOHMXCZCZCTLH-OCAPTIKFSA-N 212.245 1.742 0 40 BDAB biogenic COC(=O)CCc1ccc2[nH]cnc2c1 217767345 XSWPHRJYXMGULG-UHFFFAOYSA-N 204.229 1.669 0 40 BDAB Cc1cn([C@@H](C)C(=O)O)nc1C(F)F 408715755 DFCLZQMVGGVCHH-YFKPBYRVSA-N 204.176 1.775 0 40 BDAB CC1(C)[C@@]2(C)CC[C@]1(CC(=O)O)C(=O)O2 217633470 YYEBUYYDWGDBQL-MNOVXSKESA-N 212.245 1.583 0 40 BDAB Nc1c(F)ccc(Br)c1CO 77011436 IYFKUDKXPVLTHZ-UHFFFAOYSA-N 220.041 1.663 0 40 BDAB CCc1nc(CNC(=O)c2ccc(F)cc2)no1 33579880 CECAUHMHEZLCGF-UHFFFAOYSA-N 249.245 1.701 0 40 BDAB COc1ccc(-n2ncc(C)c2N)cc1 77297462 RGUZTTSEFVPCQM-UHFFFAOYSA-N 203.245 1.772 0 40 BDAB Cn1nc2c(N)ccc(Br)c2n1 218257016 NOKOTQIJKPVEKZ-UHFFFAOYSA-N 227.065 1.313 0 40 BDAB O=C1NCCCC[C@H]1Sc1ncccn1 32871659 CMJWROPZMXEVGI-MRVPVSSYSA-N 223.301 1.237 0 40 BDAB Cc1cnc(-c2nc(-c3ccccn3)no2)cn1 78773899 UVWWUKHCFBPASE-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB O=C(O)c1ccc(N2CCCNC2=O)cc1 43323302 GXOYQBAWAUVQSN-UHFFFAOYSA-N 220.228 1.305 0 40 BDAB NC1CCN(CCC(=O)c2ccccc2)CC1 44029813 RDAIZNZODBCOOG-UHFFFAOYSA-N 232.327 1.683 0 40 BDAB CCN(CC)CCNCCC(=O)OC(C)(C)C 47218974 CIYZVVHACRAJJE-UHFFFAOYSA-N 244.379 1.650 0 40 BDAB CCn1cc(Nc2ncnc3[nH]ncc23)cn1 41121148 PNZYQCCVYBCFLV-UHFFFAOYSA-N 229.247 1.313 0 40 BDAB Cc1ccccc1-c1cnn(C)c1C(N)=O 228945101 NUMYTRBUKGAZQF-UHFFFAOYSA-N 215.256 1.494 0 40 BDAB COC(=O)c1ccccc1OCC1CCNCC1 42775635 UKTXZSQRMGXQDY-UHFFFAOYSA-N 249.310 1.852 0 40 BDAB CNC(=O)C(=O)Nc1ccccc1C(C)C 42646342 JQZPSAGLMOHPAI-UHFFFAOYSA-N 220.272 1.495 0 40 BDAB Cc1cccc2c1cnn2CCC(=O)O 45921224 IBUBZYDJEVTDTL-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB CC1CCC(NC(=O)c2cnsn2)CC1 40554605 CNTXXTSJKYYWQN-UHFFFAOYSA-N 225.317 1.847 0 40 BDAB CC1(C)CCCC2=C1C[C@@H]1C(=O)N(N)C(=O)[C@@H]1C2 84460254 OEZYZXPAGAUGSX-ZJUUUORDSA-N 248.326 1.762 0 40 BDAB Nc1c(Br)csc1C(=O)O 95761055 NKHTXVSQLUINPY-UHFFFAOYSA-N 222.063 1.791 0 40 BDAB in-vitro CCOC(=O)c1cnn(CC)c1Br 147862193 GQGTUNKIAGTVEC-UHFFFAOYSA-N 247.092 1.842 0 40 BDAB Cc1cccc(C(=O)N2CC[C@@H]3NC(=O)C[C@@H]32)c1 96245655 HJGOEJJBFJSQTC-RYUDHWBXSA-N 244.294 1.098 0 40 BDAB O[C@H](COC1CCCCC1)CN1CCCC1 96305979 YUEGAZAAVDQSCA-LBPRGKRZSA-N 227.348 1.792 0 40 BDAB CC(C)(C)OC(=O)N1CC(OCCC(=O)O)C1 95218303 XDDIYUUNSUWZJX-UHFFFAOYSA-N 245.275 1.097 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1ccc(F)cc1 96510015 MCWLXRGWZVNSGE-JTQLQIEISA-N 232.276 1.294 0 40 BDAB CS(=O)(=O)c1cc[nH]c1-c1ccc(N)cc1 96531658 VNLJBTHUWVXDKZ-UHFFFAOYSA-N 236.296 1.667 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1c1cnn2ccccc12 96509139 DZVMCYRCLABOBT-JGVFFNPUSA-N 202.213 1.522 0 40 BDAB CCn1nccc1CN(C)CCc1ccncc1 183758689 CYJVTYULLOWULE-UHFFFAOYSA-N 244.342 1.973 0 40 BDAB Cc1cccc(N2CCO[C@@H]([C@H]3CCCO3)C2)n1 253369402 CCTMEHBSDNGDFJ-CHWSQXEVSA-N 248.326 1.774 0 40 BDAB Cn1cccc1CN1CC[C@@H](c2ccn[nH]2)C1 257305977 SSIFOJVDHHCWRA-LLVKDONJSA-N 230.315 1.738 0 40 BDAB COC(=O)c1cc(C2CCOCC2)[nH]n1 256049684 AYLFICKBZBFCTM-UHFFFAOYSA-N 210.233 1.090 0 40 BDAB COC(=O)NC[C@@H](c1ccco1)n1cccn1 575614420 SFZRVYMQCHQGAA-VIFPVBQESA-N 235.243 1.422 0 40 BDAB C[C@]1(CNC(=O)OCc2ccccc2)CCN1 953092521 YALXWZWQZFKKQV-CYBMUJFWSA-N 234.299 1.665 0 40 BDAB c1cnc(OC[C@@H]2CCCN(CC3CC3)C2)nc1 1775995536 GHHHFQMGDNNMFK-CYBMUJFWSA-N 247.342 1.977 0 40 BDAB CCc1cc(S[C@@H](C)[C@@H](C)O)ncn1 78582936 MPCFKDUWCMCHCH-SFYZADRCSA-N 212.318 1.900 0 40 BDAB CCOC(=O)[C@@H](CC)Sc1ncc[nH]1 96551081 OBOMJNZPBCKIBN-SSDOTTSWSA-N 214.290 1.844 0 40 BDAB COCCN1CCC[C@H](Cc2ccn[nH]2)C1 205695798 JSMKMXGCGMLHNF-LLVKDONJSA-N 223.320 1.311 0 40 BDAB C[S@](=N)(=O)c1ccc2c(c1)OCCO2 695036663 HZUFQRWOEOBDMW-AWEZNQCLSA-N 213.258 1.493 0 40 BDAB COCCCN(C)Cc1c(C)noc1C 51705828 UNVREEGCWUYTDY-UHFFFAOYSA-N 212.293 1.760 0 40 BDAB COc1ccc2[nH]c(=O)nc(C)c2c1OC 5424965 WVNXGAOAWSQPAL-UHFFFAOYSA-N 220.228 1.249 0 40 BDAB in-man C[C@@H](Oc1ccc(F)cc1)[C@@H](O)CCN(C)C 5696629 PAJIAAWOFBIJMM-MFKMUULPSA-N 241.306 1.906 0 40 BDAB CCN(C#N)c1nc(NC(C)C)nc(OC)n1 16856732 JXHBGDVDNQDRPA-UHFFFAOYSA-N 236.279 1.008 0 40 BDAB S=C(NC[C@@H]1CCCO1)Nc1ccncc1 16972070 NHXINNCKYRBCAL-JTQLQIEISA-N 237.328 1.547 0 40 BDAB O=C(NCc1ccccc1F)c1ccc[nH]c1=O 17064371 MEGZTLRODJWWDE-UHFFFAOYSA-N 246.241 1.444 0 40 BDAB O=C(O)/C=C/CCN1C(=O)c2ccccc2C1=O 17430008 QEJOJPBVXRHIGJ-XVNBXDOJSA-N 245.234 1.314 0 40 BDAB CC(C)CN1C(=O)N[C@@](C)(c2ccncc2)C1=O 19447063 QBWHDLSXSIJEER-ZDUSSCGKSA-N 247.298 1.505 0 40 BDAB COc1ccc2c(no[n+]2[O-])c1Br 161647 FYLHPRHSQDINCZ-UHFFFAOYSA-N 245.032 1.232 0 40 BDAB CCCOC(=O)c1ccc(OC)c(N)c1 20155856 LUQZQESFPMFPHG-UHFFFAOYSA-N 209.245 1.844 0 40 BDAB O=C(c1ccccc1)N1O[C@H]2C=C[C@H]1C2 104204788 RGQWWSKLLHCKFI-QWRGUYRKSA-N 201.225 1.771 0 40 BDAB CN(C)c1cc[n+](Cc2ccccn2)cc1 386981 NSPWNBSCUXJDOV-UHFFFAOYSA-N 214.292 1.483 0 40 BDAB COc1cccc(-c2nnc3sc(N)nn23)c1 20159110 XCPMOSUNMGZQHY-UHFFFAOYSA-N 247.283 1.444 0 40 BDAB CC[C@H](C)CNCCc1nnc2ccccn12 20128285 WLKKMJKEJURMRP-NSHDSACASA-N 232.331 1.908 0 40 BDAB O=C(NCCC1CCCC1)c1cnccn1 32769579 LPSLXDIJZIDXHM-UHFFFAOYSA-N 219.288 1.787 0 40 BDAB CCONC(=O)[C@H]1COc2ccccc2C1 32848373 JQYREULBMZYLJN-SNVBAGLBSA-N 221.256 1.305 0 40 BDAB C[C@H]1CN(c2ccccc2N)C[C@H](C)O1 21952099 IDHWZCIKOONKTO-UWVGGRQHSA-N 206.289 1.882 0 40 BDAB in-vitro O=C(/C=C/c1ccco1)O[C@@H]1CN2CCC1CC2 548220 BXLLWYMUFPXEET-ITDFMYJTSA-N 247.294 1.930 0 40 BDAB Cc1cc(C)n(Cc2ccc(C(=N)N)cc2)n1 19429619 DLTVPQPBPBWRCY-UHFFFAOYSA-N 228.299 1.832 0 40 BDAB in-vitro O=C(O)[C@H]1CCCCN1C(=O)[C@H]1CC=CCC1 19438165 PJUQXOAKQPTOKA-WDEREUQCSA-N 237.299 1.808 0 40 BDAB CC(C)[C@@H](C)NC(=O)N[C@H](C)c1nncn1C 43066841 GNCLYNVMCQQPRY-RKDXNWHRSA-N 239.323 1.220 0 40 BDAB COc1ccccc1C(=O)CCN(C)C 1591170 VCEQRSOPBPYQJF-UHFFFAOYSA-N 207.273 1.830 0 40 BDAB COC(=O)[C@@H]1CC[C@](C)(C(N)=O)C1(C)C 1679964 ICJYRSYOGXZDBJ-WRWORJQWSA-N 213.277 1.087 0 40 BDAB CC[C@](C)(O)c1cnc(CC(C)C)c(=O)n1O 1715817 ARNQMQXMJRUMRP-LBPRGKRZSA-N 240.303 1.297 0 40 BDAB biogenic C[C@H]1N[C@]1(c1ccccc1)[n+]1ccccc1 1728231 USCBUFBCRYMHLK-OCCSQVGLSA-N 211.288 1.667 0 40 BDAB OC[C@@H]1CCCN1C[C@H](O)c1cccc(F)c1 106772585 OSEAZCIPVIVMLF-STQMWFEESA-N 239.290 1.316 0 40 BDAB COCCNC(=S)NCc1ccccc1 6331176 QIJSWTFOQBQGCL-UHFFFAOYSA-N 224.329 1.297 0 40 BDAB CCOC(=O)[C@H]1CCCC[C@]12NC(=O)CS2 43827588 XOLQMWXLDWTQBW-LDYMZIIASA-N 243.328 1.299 0 40 BDAB O=C(Cc1ccccc1F)Nc1cn[nH]c1 35237594 XITHRSKAMQTVCY-UHFFFAOYSA-N 219.219 1.730 0 40 BDAB COCCn1ccc2c(O)cccc2c1=O 26421400 LOBLSHPGHMIEFP-UHFFFAOYSA-N 219.240 1.354 0 40 BDAB Cc1cc(O)nc2cc(O)c(C(=O)O)cc12 8648304 CGZJPJDAISCPDE-UHFFFAOYSA-N 219.196 1.653 0 40 BDAB COCc1n[nH]c(N)c1-c1ccccc1OC 8701451 FLJBHOXPMJHNAI-UHFFFAOYSA-N 233.271 1.814 0 40 BDAB Cc1cccc(-n2c(S)nc(O)cc2=O)c1C 8739783 VUYRITGYMYJHJC-UHFFFAOYSA-N 248.307 1.844 0 40 BDAB CCCCCCNc1nc(=O)[nH]nc1C 1810495 JVRHJZIJDBDUOW-UHFFFAOYSA-N 210.281 1.466 0 40 BDAB CC(C)NC(=O)COc1cccc(N)c1 22146634 IFWBLFFBTRJQPJ-UHFFFAOYSA-N 208.261 1.172 0 40 BDAB Cc1ccc2nccc(NCCN)c2c1 107190645 LXUXMEQYOWAXFB-UHFFFAOYSA-N 201.273 1.914 0 40 BDAB COc1cccc(/C=C(\S)C(=O)O)c1O 100413208 KHYQXQOGAILNKR-YVMONPNESA-N 226.253 1.756 0 40 BDAB O=C1O[C@@H]2[C@@H]3Cc4ccccc4N2[C@@H]1C3 104273532 LZNXMMFFNVTYSO-FBIMIBRVSA-N 201.225 1.321 0 40 BDAB N=C(N)NC[C@@H](c1ccco1)N1CCCCC1 58112064 WSRPZALNMALADJ-JTQLQIEISA-N 236.319 1.290 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC(NCc1ccncc1)C2 102465493 MHLIXRSHBGDEJK-ZIAGYGMSSA-N 231.343 1.796 0 40 BDAB C[C@H](N)c1nnc(-c2ccc(F)cc2)o1 11586105 GLTBFXCPDAMHJL-LURJTMIESA-N 207.208 1.895 0 40 BDAB CCOc1c(C)cc(S(N)(=O)=O)c(C)c1C 36948704 XHFYDIRZRYVASZ-UHFFFAOYSA-N 243.328 1.658 0 40 BDAB CN(C)c1cc(C(=O)NC(C)(C)C)ccn1 47911676 JBXDAHWZGRKONA-UHFFFAOYSA-N 221.304 1.676 0 40 BDAB CC(=O)CCCOc1ccccc1C(N)=O 37329786 XBWOBSUWARVPIL-UHFFFAOYSA-N 221.256 1.534 0 40 BDAB in-vitro CCNc1ccc2c(c1)C(=O)N(C)C2=O 3208083 FBPXWFAFOYGKTD-UHFFFAOYSA-N 204.229 1.344 0 40 BDAB COc1ccc([C@@H]2CNc3nn(C)c(O)c32)cc1 110757731 BJNHSEGPCBHLMB-JTQLQIEISA-N 245.282 1.692 0 40 BDAB CNC(=O)NC(=O)CSc1ccc(F)cc1 3518102 BMHWPEKCHSWJKT-UHFFFAOYSA-N 242.275 1.373 0 40 BDAB O=C(CSc1ccccc1)N1CC[C@@H](O)C1 61706068 QDOPARNPZKFCLY-SNVBAGLBSA-N 237.324 1.372 0 40 BDAB O=C(O)CS(=O)(=O)CCCc1ccccc1 19518625 YLNFNPCLXMTRDH-UHFFFAOYSA-N 242.296 1.119 0 40 BDAB in-vitro CCOC(=O)C1(C(=O)O)CCCCC1 83257066 KXODEDIOXQDDRS-UHFFFAOYSA-N 200.234 1.585 0 40 BDAB O=C1COc2cc(NCc3ncc[nH]3)ccc2N1 96003881 SLDDGXASLQTBNF-UHFFFAOYSA-N 244.254 1.353 0 40 BDAB N[C@H]1CCN(c2ccc(F)c(Cl)c2)C1=O 49648620 JOWFUPCKNXLCPC-VIFPVBQESA-N 228.654 1.543 0 40 BDAB in-vitro CC(C)(C)Sc1nc(O)cc(=O)[nH]1 6262600 YGWGHZWZKSCWIQ-UHFFFAOYSA-N 200.263 1.366 0 40 BDAB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1C 65595657 ROCZZLGOFZXGLF-SSDOTTSWSA-N 226.276 1.257 0 40 BDAB Cc1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1 6516839 HPEJQAISMMPOOV-UHFFFAOYSA-N 242.278 1.613 0 40 BDAB Cc1ccc(C(=O)O)cc1-n1cccn1 6677529 BKLMCUHVMWSUCR-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB COc1ccc(C2=NO[C@@H](CN)C2)cc1F 83446118 GYNFZWWYGMMAQX-MRVPVSSYSA-N 224.235 1.286 0 40 BDAB in-vitro CCn1c(SCC(=O)NC)nc2ccccc21 6908129 BMZZLTAXIGPHNK-UHFFFAOYSA-N 249.339 1.894 0 40 BDAB O=C(NCc1ccccc1)n1ccnc1 15554270 RFPPSZYJTYMFOR-UHFFFAOYSA-N 201.229 1.641 0 40 BDAB COc1ccccc1CC1(O)CCOCC1 63076880 CZJVBOKBWFVWLZ-UHFFFAOYSA-N 222.284 1.779 0 40 BDAB CCCC[C@H](CC)CNC(=O)[C@H]1CCC(=O)N1 69182541 JGRJKHHOGDFBEX-WDEREUQCSA-N 240.347 1.598 0 40 BDAB CCn1ccnc1CN1CC(n2cc(C)cn2)C1 71876853 FJYYBTPELGEYON-UHFFFAOYSA-N 245.330 1.465 0 40 BDAB COCCNC(=S)c1ccc(C)cc1 408576560 PWJMDGVNKXZJIW-UHFFFAOYSA-N 209.314 1.907 0 40 BDAB CC(C)(C)c1cc(NC(=O)[C@H]2CCOC2)no1 69539080 NCZPJGPKHHGVFH-QMMMGPOBSA-N 238.287 1.947 0 40 BDAB O=C(O)c1cnc(-c2ccccn2)s1 19948577 VRFBRJSRHCNIAO-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB in-vitro CNC(=O)CCN1CC[C@@H](c2ccccc2)C1 69894315 QHGZVHNNVZYXQB-CYBMUJFWSA-N 232.327 1.612 0 40 BDAB O=C(O)C[C@H]1CCN(CC(F)(F)F)C1 82952872 AJIJPEQPEKLCAL-ZCFIWIBFSA-N 211.183 1.345 0 40 BDAB COCCCNC(=O)c1ccc(F)cc1F 28210704 KQSGMTAULGRAGN-UHFFFAOYSA-N 229.226 1.731 0 40 BDAB Cc1cn2c(n1)CC[C@@H](NC(=O)CCC1CC1)C2 72285419 OWQFRCXMBOCRBD-GFCCVEGCSA-N 247.342 1.813 0 40 BDAB Clc1cccnc1N[C@H]1CCc2ncnn2C1 95964913 FZVPIKBPGZORHW-QMMMGPOBSA-N 249.705 1.753 0 40 BDAB C[C@H](CC1CC1)NC(=O)COC[C@H]1CCCO1 95396248 MCMOXTWCHFNWKJ-ZYHUDNBSSA-N 241.331 1.487 0 40 BDAB Cc1ccc(NC(=O)Cn2ccnc2)c(O)c1 89623469 BUOKEKOBLNYSOI-UHFFFAOYSA-N 231.255 1.536 0 40 BDAB C[C@H](CO)SCC(=O)N(C)c1ccccc1 76065420 VCZWBTHZJPKABB-SNVBAGLBSA-N 239.340 1.763 0 40 BDAB c1csc(N2CC[C@@H]3NCC[C@@H]3C2)n1 306185679 IJIZFELPGXAMLQ-BDAKNGLRSA-N 209.318 1.331 0 40 BDAB COCCCNC[C@@H]1CCCN2CCCC[C@H]12 524728980 QLNBCBNCHNBBKX-UONOGXRCSA-N 240.391 1.877 0 40 BDAB biogenic O=C(O)[C@@H]1C[C@@H]1c1ccc2c(c1)CCO2 37380990 CRXSXVJDTKEBKS-NXEZZACHSA-N 204.225 1.810 0 40 BDAB CS(=O)(=O)c1cccc(C2CCNCC2)c1 39365773 BFFDEVPWGSZYSN-UHFFFAOYSA-N 239.340 1.557 0 40 BDAB CNc1cc(C)nc([C@@H]2CCCN(C)C2)n1 72381298 UYCZSBKJDIJBHQ-SNVBAGLBSA-N 220.320 1.636 0 40 BDAB COC(=O)CCc1ccc2[nH]c(=O)cc(C)c2c1 217773598 YQWSHJZTOXFXCR-UHFFFAOYSA-N 245.278 1.942 0 40 BDAB CN(CCN)Cc1ccnc(Br)c1 79421618 IJIJAZXVKVCINS-UHFFFAOYSA-N 244.136 1.235 0 40 BDAB O=C(Nc1ccccc1)[C@H]1COCCO1 32642454 AMBSRHNVKIEEFT-SNVBAGLBSA-N 207.229 1.041 0 40 BDAB C[C@H](Sc1nnc(C2CC2)s1)C(N)=O 74794801 MLLGINCRHVKDQZ-BYPYZUCNSA-N 229.330 1.381 0 40 BDAB Cc1cc(CCC(N)=O)cc([C@H]2CCCN2C)n1 72382829 HTHFSNMDEZNMCC-CYBMUJFWSA-N 247.342 1.575 0 40 BDAB CC(C)N1C(=O)C[C@@H](C(=O)O)[C@H]1c1cccnc1 40162931 AWUYFGAFMDHVRA-ZYHUDNBSSA-N 248.282 1.464 0 40 BDAB biogenic CN1CCN(CCC[C@H]2CCCNC2)CC1 43591702 IOOZHVUUMQVJIO-CYBMUJFWSA-N 225.380 1.014 0 40 BDAB CO[C@H]1CCN(c2cc(C(F)(F)F)ncn2)C1 618254127 DPHVAUIORHOIRY-ZETCQYMHSA-N 247.220 1.721 0 40 BDAB COc1c(F)cccc1NC(N)=S 228976083 QVLMARHBOOFWIO-UHFFFAOYSA-N 200.238 1.490 0 40 BDAB Nc1nc2c3c4c(sc3ncn2n1)CCCC4 329788119 OHSZBHVXYABJCE-UHFFFAOYSA-N 245.311 1.800 0 40 BDAB COC(=O)C1(NCC[C@H]2CCCN2C)CCC1 195560988 MEFMSSAHIXOSAC-LLVKDONJSA-N 240.347 1.156 0 40 BDAB COc1cccc2c(C(=O)O)cncc12 77259434 JCSKCMNEUFYGKN-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CNC[C@@H](O)c1cncc(Br)c1 83072647 LKCBATZLHZQYSD-MRVPVSSYSA-N 231.093 1.097 0 40 BDAB O=C1CCc2cc(C(=O)O)cc(Cl)c2N1 41629105 HHUKAOSNAGVGAO-UHFFFAOYSA-N 225.631 1.923 0 40 BDAB CCN(CC)CCCN1CCC2(C1)OCCO2 191570519 TUTYWKUAHLKSMY-UHFFFAOYSA-N 242.363 1.167 0 40 BDAB CN1C(=O)N(c2ccccc2)C(=O)C2(CC2)C1=O 329788101 LJYRERIDMOZDCY-UHFFFAOYSA-N 244.250 1.392 0 40 BDAB COCCOc1cccc2onc(N)c12 40449386 HYUZSIVEFXDANZ-UHFFFAOYSA-N 208.217 1.435 0 40 BDAB Cc1ccc2nnc(C(=O)N3CCCC3)nc2c1 46088641 VCVHLZAHHHNSQT-UHFFFAOYSA-N 242.282 1.569 0 40 BDAB O=C(O)c1ccnn(C2CCCC2)c1=O 95097632 GTEUERNPOZANOC-UHFFFAOYSA-N 208.217 1.057 0 40 BDAB CCN(CC)CCn1cccc(C=O)c1=O 95098133 XSABPTXSXYAZHO-UHFFFAOYSA-N 222.288 1.003 0 40 BDAB CC1(C)[C@H]2OCC[C@H]2[C@H]1NC(=O)NC1CCC1 98013138 WYWKDYSMHVBAGB-AXFHLTTASA-N 238.331 1.652 0 40 BDAB c1cc(NC2CCC2)nc([C@@H]2COCCN2)n1 96217593 MZZHVGPXRNGLBO-JTQLQIEISA-N 234.303 1.102 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CNC[C@@H]2CF)C1 91304353 DPCBGLHFWLVZCV-VIFPVBQESA-N 244.310 1.412 0 40 BDAB O=S1(=O)[C@@H]2C=CC=C[C@@H]2[C@H]2C=CC=C[C@H]21 245241660 MGTGABPCZWXAIV-DDHJBXDOSA-N 220.293 1.636 0 40 BDAB Nc1cccc2c(=O)n(C(F)F)ccc12 252494477 NWZBAZKSYSCUJT-UHFFFAOYSA-N 210.183 1.979 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@H]2CO)cc1 252515081 GYBGIDIQZMAAIP-QWHCGFSZSA-N 205.301 1.633 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@H]1c1cccc(F)c1 256049607 APZSWNIGUDUGQY-WDEREUQCSA-N 236.290 1.835 0 40 BDAB Cc1ccc([C@H](C)N(C)C(=O)CC(N)=O)c(C)c1 266778883 BXVDCPOLIZFXSM-NSHDSACASA-N 248.326 1.698 0 40 BDAB OC[C@@H]1CCn2nccc2CN1C1CCCC1 585097849 RVCURRPSLNHMHP-ZDUSSCGKSA-N 235.331 1.392 0 40 BDAB Cc1ccccc1CC(=O)NCCCN(C)C 44998496 CWCHJCYMOURDDY-UHFFFAOYSA-N 234.343 1.605 0 40 BDAB CC(C)(C)NC(=O)CSC1CCOCC1 95975019 DKSAKCXMFZTOSS-UHFFFAOYSA-N 231.361 1.813 0 40 BDAB Cc1ccccc1NC(=O)/C=C/C(=O)O 98834 RGFQVACBIDGKBN-VOTSOKGWSA-N 205.213 1.574 0 40 BDAB O=C1C[C@H](CO)CN1CCC1=CCCCC1 1888844438 CSUFAGOQUQOGSB-LBPRGKRZSA-N 223.316 1.718 0 40 BDAB CC(C)c1cc(CN2CCC(N)CC2)on1 12398762 BUIJNFHRMIBSOI-UHFFFAOYSA-N 223.320 1.721 0 40 BDAB C[S@](=O)C[C@@](O)(c1ccc(F)cc1)C1CC1 5639912 BFKSGFMSFXSVTM-BLLLJJGKSA-N 242.315 1.802 0 40 BDAB CC(C)(C)c1n[nH]c(N2CCCC2)nc1=O 5154635 LCVBQOHNAJMMHO-UHFFFAOYSA-N 222.292 1.063 0 40 BDAB COC(=O)CCCCC[C@H]1NC(=O)N[C@@H]1C 14592701 VFHYOHZGJXDMKX-RKDXNWHRSA-N 228.292 1.180 0 40 BDAB CNc1cc(C)nc([C@H]2CCCNC2)n1 19686530 JZRRNGPFRMOCKC-VIFPVBQESA-N 206.293 1.294 0 40 BDAB Cc1cc(=O)n(Cc2ccc(C(=O)O)cc2)cn1 19722949 YJHQUQJXFBKKGV-UHFFFAOYSA-N 244.250 1.298 0 40 BDAB CCCn1c(=N)n(CC(=O)OC)c2ccccc21 19757430 LITFTPXXFARAHU-UHFFFAOYSA-N 247.298 1.505 0 40 BDAB COCCN[C@H](C)c1cccc(OC)c1 19881442 GEJBKPXBIKPHLU-SNVBAGLBSA-N 209.289 1.992 0 40 BDAB Cc1ccc(OCC2(O)CCNCC2)cc1C 156575899 CZHWGHPGSDLJQT-UHFFFAOYSA-N 235.327 1.797 0 40 BDAB CC(C)COC(=O)N1[C@H](C)C[C@@H]2CNC[C@@H]21 36263664 RYIGOQFWMTVKTB-MXWKQRLJSA-N 226.320 1.461 0 40 BDAB in-vitro Cn1cnc(Sc2ccccn2)cc1=O 1565520409 RSDRNIVUXYYYKH-UHFFFAOYSA-N 219.269 1.327 0 40 BDAB COC(=O)NCC1CCN(c2ccccn2)CC1 43975243 MBVOUSZZPKUSQB-UHFFFAOYSA-N 249.314 1.654 0 40 BDAB CNC1CCN(C(=O)c2ccccc2C)CC1 37536407 NISRIXSNFKAWJJ-UHFFFAOYSA-N 232.327 1.819 0 40 BDAB CSCC[C@H](NC(=O)NCC(C)C)C(=O)O 2106501 VVPKYLBVFRTCBT-QMMMGPOBSA-N 248.348 1.148 0 40 BDAB biogenic CCN(Cc1ccco1)C(=O)c1ccc[nH]c1=O 31457481 WTVKAPDQEPJKHQ-UHFFFAOYSA-N 246.266 1.630 0 40 BDAB Cc1cc(=O)n(CCC(=O)O)c2ccccc12 486000 NPTAVQKWQVMARO-UHFFFAOYSA-N 231.251 1.785 0 40 BDAB in-vitro Cc1ccc(NC(=O)Cc2nnc(N)s2)cc1 520121 ZJRUXQBLSMYTIS-UHFFFAOYSA-N 248.311 1.610 0 40 BDAB CCc1nc2ccccc2n1NC(=S)NC 53582155 KOBQXBJNAVXOIO-UHFFFAOYSA-N 234.328 1.647 0 40 BDAB Cc1nsc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)n1 104225733 MXKFIQLZPWLJIK-CIUDSAMLSA-N 235.312 1.997 0 40 BDAB CN(C)c1ccc(C(=O)Nc2nc[nH]n2)cc1 23142594 DHOZKJGNBNDIIY-UHFFFAOYSA-N 231.259 1.123 0 40 BDAB O=C1COc2cc(Br)ccc2C1 83050476 HYTUXLBZBRFDRR-UHFFFAOYSA-N 227.057 1.953 0 40 BDAB in-vitro Cc1c2c(n3[n+]1CCC3)CC(C)(C)CC2=O 12410243 BXGQVZVRZFQHCI-UHFFFAOYSA-N 219.308 1.643 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN1 12418147 XBSAFBRZYGZLRO-ZYHUDNBSSA-N 230.311 1.716 0 40 BDAB O=C(NC1=NCCS1)[C@H]1C[C@@H]2CC[C@H]1C2 1001286 HTYLXNMMALQHHI-VGMNWLOBSA-N 224.329 1.642 0 40 BDAB COCCOCC(=O)NCc1ccccc1F 47744519 NEVDQUAMJWNSBL-UHFFFAOYSA-N 241.262 1.105 0 40 BDAB CC(C)CNC(=O)[C@@H](C)N1CCC[C@H](C)C1 106030541 VNWBMBRMGGSPLD-NWDGAFQWSA-N 226.364 1.879 0 40 BDAB CO[C@]1(C)C(=O)N(C)[C@@H]1c1ccccc1 1587212 WOOVUBIJEITYNW-PWSUYJOCSA-N 205.257 1.605 0 40 BDAB CCOC(=O)CCC1(C)O[C@@H](C)[C@H](C)O1 1693674 RPXDJXMPUKYBNM-IUCAKERBSA-N 216.277 1.870 0 40 BDAB CC(=O)OCCCC[C@@H]1COC(C)(C)O1 2042428 FLMXMCDJRRHMHA-SNVBAGLBSA-N 216.277 1.871 0 40 BDAB CC(=O)c1csc(NC(=O)c2cnccn2)n1 25250605 KINPMRCPRLNZGH-UHFFFAOYSA-N 248.267 1.388 0 40 BDAB CN1C[C@@H](c2nc3ccccc3[nH]2)CC1=O 4945571 DWTXHCFCKTWWTF-QMMMGPOBSA-N 215.256 1.509 0 40 BDAB COC(=O)c1cc(Cl)nc(SC)n1 1675971 UINYJUUWILMROT-UHFFFAOYSA-N 218.665 1.639 0 40 BDAB COc1cc(N2CCCC2=O)ccc1C=O 8470670 JRSMUCCYPZPDLB-UHFFFAOYSA-N 219.240 1.635 0 40 BDAB Cc1nnc(NC(=O)NCc2ccoc2)s1 44948883 XXGDBBGQXADUGE-UHFFFAOYSA-N 238.272 1.761 0 40 BDAB Cc1ccc(S[C@H](C)C(=O)NC(N)=O)cc1 11400363 HVSLFDJWVOBGHB-MRVPVSSYSA-N 238.312 1.671 0 40 BDAB COc1ccc(C(=O)[C@H]2CCCN2)cc1 11630662 BIGOTJPUOXLMKS-LLVKDONJSA-N 205.257 1.630 0 40 BDAB in-vitro Cc1cc(C)cc(N2CC[C@H](C(=O)O)C2=O)c1 11890875 BSPQNSXDZAYSLO-NSHDSACASA-N 233.267 1.741 0 40 BDAB in-vitro CCCn1nccc1[C@H]1CCCN1CCN 22763053 XSOVKQSLBWUFIJ-LLVKDONJSA-N 222.336 1.389 0 40 BDAB CC/C=C(\C)C(=O)N[C@@H](C)CN1CCOCC1 46888783 XZZDOFXERQGOMA-JVOXIWMLSA-N 240.347 1.180 0 40 BDAB CNC(=S)NC[C@H]1COc2ccccc2C1 61247370 KQOMSXKLODLIAI-VIFPVBQESA-N 236.340 1.332 0 40 BDAB CCn1cc(Cn2ncc(Cl)c2N)cn1 12395698 KYZZPPDSDLKYBL-UHFFFAOYSA-N 225.683 1.383 0 40 BDAB CCC[C@H](C)NC(=O)c1cnc(C)cn1 13017879 WZGGAORPSJDISZ-QMMMGPOBSA-N 207.277 1.703 0 40 BDAB CC[C@@H](c1ccccc1)[S@@](=O)CC(N)=O 95411026 JFLLMFIOIWCOND-ZUZCIYMTSA-N 225.313 1.372 0 40 BDAB CO[C@H](C)C(=O)N[C@@H](C)CC(=O)c1ccco1 95413770 FBBNJDWRVSOFRG-DTWKUNHWSA-N 239.271 1.392 0 40 BDAB COC(=O)c1cnc(N2CCCCC2)nc1C 13640230 LWSKIXKMKBBZAS-UHFFFAOYSA-N 235.287 1.562 0 40 BDAB Cc1ccccc1Cn1cc(C(=O)O)ccc1=O 20549242 UMWCPPKJNRVRPL-UHFFFAOYSA-N 243.262 1.903 0 40 BDAB CCCn1c(=O)n(CCC(=O)O)c2ccccc21 4218901 VYSGOOOFHJWDHZ-UHFFFAOYSA-N 248.282 1.688 0 40 BDAB Nc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 5161907 PSHPCZGANRRQDN-UHFFFAOYSA-N 249.291 1.807 0 40 BDAB in-vitro Cc1ccc2c(c1)N(CCCC(=O)O)C(=O)CO2 4670167 JATABTZQKPZILG-UHFFFAOYSA-N 249.266 1.585 0 40 BDAB CCOc1ccc(CNCCOC)cc1OC 4700156 DBIPQAJQNHLIDZ-UHFFFAOYSA-N 239.315 1.830 0 40 BDAB COC(=O)CCSc1sccc1N 67801426 YBBDDARIUGACPP-UHFFFAOYSA-N 217.315 1.986 0 40 BDAB CCC(CC)[C@@H](O)CNC(=O)NC1CCC1 71897786 NGBUBJQQQUNGFO-NSHDSACASA-N 228.336 1.635 0 40 BDAB Cc1cc(C(=O)/N=c2/sccn2C)no1 23656919 ZGRFNLZBOSGMNL-MDZDMXLPSA-N 223.257 1.124 0 40 BDAB CC(C)[C@@H](C)CC(=O)N[C@@H](C)C(=O)N(C)C 69383934 OGIBYWKBOPVVQC-UWVGGRQHSA-N 228.336 1.262 0 40 BDAB C[C@@H]1CN(C[C@@H](O)c2ccccc2)C[C@@H](C)O1 17147610 SSOPCJHJRAAACK-YRGRVCCFSA-N 235.327 1.829 0 40 BDAB Nc1ccc(C(F)(F)F)nc1C(=O)O 95761018 JCWQZRKHKSPYSI-UHFFFAOYSA-N 206.123 1.381 0 40 BDAB in-vitro Cc1ncccc1CN[C@@H]1CCc2ncnn2C1 69660455 CXSWWLGGEJHRKW-GFCCVEGCSA-N 243.314 1.086 0 40 BDAB COC(=O)[C@H](c1cccnc1)N(C)CC(F)F 95978677 WNQRYNSIHFHYIE-JTQLQIEISA-N 244.241 1.493 0 40 BDAB CN(C[C@@H]1CCOC1)c1ncncc1Cl 97166124 OYKZBUOZAYBEHE-QMMMGPOBSA-N 227.695 1.603 0 40 BDAB C[C@H](O)[C@H]1CCCN(Cc2csnn2)C1 97162227 IRLMPMTZKCAGBG-IUCAKERBSA-N 227.333 1.131 0 40 BDAB Cc1cccnc1Cn1cnn(C(C)(C)C)c1=O 97378353 RMRALWQCELTVPR-UHFFFAOYSA-N 246.314 1.552 0 40 BDAB O=C(O)CCC(=O)N1CCc2sccc2C1 22144464 WSAMPYWVKZAUBK-UHFFFAOYSA-N 239.296 1.498 0 40 BDAB Ic1ccncn1 66327942 USYVBQLOSZDDBE-UHFFFAOYSA-N 205.986 1.081 0 40 BDAB c1ccc2nc(OC[C@H]3CCCN3)cnc2c1 52018266 JDURXURVKDHQBB-SNVBAGLBSA-N 229.283 1.761 0 40 BDAB C[C@@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 35455506 IVOODSRSVJPWLY-LURQLKTLSA-N 202.250 1.026 0 40 BDAB biogenic,in-vitro C[C@](O)(CC(=O)c1ccccc1)C(=O)O 6067173 KLQDKKWLFNZONJ-NSHDSACASA-N 208.213 1.095 0 40 BDAB O=C1NCCN1c1cccc(OC(F)F)c1 75761031 KGPFUEIVUWJXAP-UHFFFAOYSA-N 228.198 1.818 0 40 BDAB Cc1ncncc1-c1nnc(-c2cnco2)o1 216615191 FBYIAOHBSJUSGJ-UHFFFAOYSA-N 229.199 1.490 0 40 BDAB O=C(O)Cn1cnc2c1CCCCCC2 217717953 WDGOHQXMRBNWBC-UHFFFAOYSA-N 208.261 1.627 0 40 BDAB COC(=O)c1ccc(OC[C@H]2CCNC2)cc1 42773120 UHCYZACRIUNVIF-JTQLQIEISA-N 235.283 1.462 0 40 BDAB C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(N)cc(N)c2)C1 40294714 MSUZFJKINPYGDX-NXEZZACHSA-N 247.342 1.969 0 40 BDAB CC(C)CN1C(=O)Cc2ccc(N)cc2C1=O 222797473 YDEXZBPVRWQITR-UHFFFAOYSA-N 232.283 1.450 0 40 BDAB COc1cccc(/C=C/C(=O)N(C)OC)c1 47219228 IRQNVIZPSYKEFZ-BQYQJAHWSA-N 221.256 1.728 0 40 BDAB COc1ccc(N2C(=O)CC[C@@H]2O)cc1 196375098 URHJFFYTBVXQDX-JTQLQIEISA-N 207.229 1.140 0 40 BDAB NC(=O)/C=C/c1ccc(Br)c(N)c1 226345730 LNOXHJFMMSGFLV-DUXPYHPUSA-N 241.088 1.530 0 40 BDAB COCC(=O)NCCSC1CCCC1 46454006 SPWMNDGJDGLGCI-UHFFFAOYSA-N 217.334 1.425 0 40 BDAB O=C(NC1CC1)N1CCc2ccc(O)cc2C1 42933247 ZSCFPNAOIXODSW-UHFFFAOYSA-N 232.283 1.622 0 40 BDAB CC(C)(C)OC(=O)N1CC2CC1(CO)C2 197155074 AHIFBZGXVSRFIU-UHFFFAOYSA-N 213.277 1.378 0 40 BDAB CCS(=O)(=O)c1sc(N)nc1C(C)(C)C 96533032 XSQANECVPPMFCE-UHFFFAOYSA-N 248.373 1.816 0 40 BDAB CCOC(=O)c1cc2nc(N)ccc2[nH]1 143253330 OAJJMLMPCJNQJF-UHFFFAOYSA-N 205.217 1.322 0 40 BDAB O=C(O)C(=O)c1cc(F)c(F)cc1F 236426756 HQQLBQOJXWZVBX-UHFFFAOYSA-N 204.103 1.371 0 40 BDAB Cc1cccc(NS(=O)(=O)c2cccnc2)n1 96408026 GHAUWHLYBMSPGW-UHFFFAOYSA-N 249.295 1.586 0 40 BDAB CCOCCC(=O)N(C)[C@@H]1CCN(C)C[C@@H]1C 96422443 UKDYTTRSSAXBRW-NWDGAFQWSA-N 242.363 1.212 0 40 BDAB Cc1noc(-c2cc(C3CCNCC3)n[nH]2)n1 96516104 CYRDKDXCOZZISP-UHFFFAOYSA-N 233.275 1.235 0 40 BDAB Cn1cncc1[C@@H]1CCCN(c2cnccn2)C1 257277450 NYAQETCZSSIJDD-LLVKDONJSA-N 243.314 1.594 0 40 BDAB Nc1ccccc1-c1cnn2c1OCCC2 685937615 LNYNVVGMAUYYQS-UHFFFAOYSA-N 215.256 1.915 0 40 BDAB C[C@@H]1CN(C(=O)[C@H]2CSCN2)c2ccccc21 74911675 CYVKKGRDFBPJNM-MWLCHTKSSA-N 248.351 1.799 0 40 BDAB CC[C@H](CN)C1CN(C(=O)OC(C)(C)C)C1 83069698 RUTWJTIFCWUFKM-SECBINFHSA-N 228.336 1.838 0 40 BDAB Cc1nn(C)c2nccc(N3CC[C@](C)(O)C3)c12 516757050 FCLWDSWDCQNDAF-ZDUSSCGKSA-N 246.314 1.238 0 40 BDAB O[C@@H]1COC[C@H]1Oc1ccccc1Cl 687954408 LKRYRFBTXSTQRV-PSASIEDQSA-N 214.648 1.479 0 40 BDAB CN(C)C(=O)C1(c2ccccc2)CCNCC1 1580847 JJZKYGDMIZQQAR-UHFFFAOYSA-N 232.327 1.396 0 40 BDAB O=C(O)Cc1nc(Cc2ccccc2)n[nH]1 20442178 UGZFNTSAGLRUGP-UHFFFAOYSA-N 217.228 1.023 0 40 BDAB in-vitro O=C(O)[C@@H]1C[C](Sc2ccccc2)CN1 1560410004 HMAAKAONEHALPG-JTQLQIEISA-N 222.289 1.757 0 40 BDAB COc1cc2c(cc1O)C(=O)CCC(C(=O)O)=C2 5369163 SIOSYYIANHTLDR-UHFFFAOYSA-N 248.234 1.845 0 40 BDAB CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=S 5471732 QBDOJOJBVPKLHX-NSHDSACASA-N 246.335 1.560 0 40 BDAB NC[C@@H]1CN(Cc2cccc(Cl)c2)CCO1 16083132 MSRSSSIIOKVGIL-GFCCVEGCSA-N 240.734 1.500 0 40 BDAB O=C(NCc1ccccc1)C(=O)N1CCCCC1 16849727 YQAZHBNCKYLNSY-UHFFFAOYSA-N 246.310 1.315 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CCCNC2)c1 19412220 JPFSCQFDUFLVTK-NSHDSACASA-N 218.300 1.933 0 40 BDAB CN1C(=O)N=C(N)[C@]1(C)Cc1ccccc1 6931051 HLZOAEKEPUTRLZ-LBPRGKRZSA-N 217.272 1.410 0 40 BDAB F[C@@H]1COC[C@@H]1Nc1ncnc2ccccc12 1888849743 BJTZCKBPBFAPNN-KOLCDFICSA-N 233.246 1.779 0 40 BDAB OCC[C@H](NC[C@@H]1C[C@H]2C=C[C@H]1C2)C1CC1 101543773 YNDLPRWMRBRGIW-PYJNHQTQSA-N 221.344 1.949 0 40 BDAB NCCCc1nc(-c2ccc(F)cc2)no1 20268715 KAMZFYAIDNHZDU-UHFFFAOYSA-N 221.235 1.767 0 40 BDAB in-vitro CCCC(C)(C)NC(=O)CCNC(C)=O 50498521 WPOGHILNUVTSGA-UHFFFAOYSA-N 214.309 1.208 0 40 BDAB CC[C@@H](CNC(=O)c1ccncc1)N1CCCC1 40522396 HJYUNNDUHKYBKO-ZDUSSCGKSA-N 247.342 1.686 0 40 BDAB CN(C)C(=O)Cc1c[nH]c2ccccc12 267573 GYOXOOHDSDQLBM-UHFFFAOYSA-N 202.257 1.799 0 40 BDAB in-vitro OCC[C@@H]1CCCCN1C[C@H](O)c1ccccc1 102268278 AFIHDUMBMCABLM-GJZGRUSLSA-N 249.354 1.957 0 40 BDAB CC(C)[C@@H](NCCC(N)=O)c1ccc(F)cc1 32899654 AGQWGNPUYHPYER-CYBMUJFWSA-N 238.306 1.988 0 40 BDAB CC(C)c1noc(CN2CCO[C@H](C)C2)n1 42570079 CJPCKNOJUNOWGB-SECBINFHSA-N 225.292 1.414 0 40 BDAB Cc1nc(CN[C@@H](C)[C@@H]2CCCO2)no1 97111547 UYOUEGYQKPVCAR-CBAPKCEASA-N 211.265 1.035 0 40 BDAB C[C@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@H](C)O1 24031755 MKPPCUFVLHQOJY-QWRGUYRKSA-N 248.326 1.395 0 40 BDAB CCCC(=O)O[C@@H]1C[C@@H]1C(=O)OCC 1681273 XBJSMEDPGHNCRI-JGVFFNPUSA-N 200.234 1.281 0 40 BDAB CC(=O)[C@]1(C)OC(c2ccc(F)cc2)=NC1=O 1705386 XLKISOUYGGAVEB-LBPRGKRZSA-N 235.214 1.477 0 40 BDAB CN(C)C[C@@H]1C(=O)[C@@H]2C[C@H]1[C@H]1CCC[C@@H]12 4807774 NGVULNLBXHSZGF-NGDQXYMTSA-N 207.317 1.799 0 40 BDAB C[C@H](NC(=O)C1CCC1)C(=O)OC[C@@H]1C[C@@H]1C 106867354 GNXCLWYQFIAXLU-QXEWZRGKSA-N 239.315 1.490 0 40 BDAB CCCCCNC(=O)C(=O)N(CC)CC 6596710 CSRAKMYAHYEQHZ-UHFFFAOYSA-N 214.309 1.161 0 40 BDAB CC(C)(C)C(=O)Nc1nc(C(N)=O)cs1 8736521 ZKNDFDINTHWTHM-UHFFFAOYSA-N 227.289 1.227 0 40 BDAB CCOP(=O)(CN(C)C=O)OCC 1822035 XMBKSKKTNLDUFX-UHFFFAOYSA-N 209.182 1.298 0 40 BDAB Cc1ccc(/C=c2\sc3ncnn3c2=O)cc1 26966105 MTEFNPNSGOOALH-POHAHGRESA-N 243.291 1.007 0 40 BDAB O=C(CCc1ccccc1)Cn1cncn1 58649870 WVMHBWUDAPTOQF-UHFFFAOYSA-N 215.256 1.480 0 40 BDAB in-vitro O=C1CCNc2ccc(C(=O)O)cc2N1 36895579 RVEFJTNHWHRSDO-UHFFFAOYSA-N 206.201 1.139 0 40 BDAB in-vitro Cc1csc(SCCC(N)=O)n1 11676450 HWVHFWAVFQPEIS-UHFFFAOYSA-N 202.304 1.419 0 40 BDAB COC(=O)CCc1cc(OC)cc(OC)c1 103202462 ODWCJVBYGGXGSO-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB NCCCCN1CCN(c2ccccc2)CC1 11805323 RWIRRGMFYMCBLH-UHFFFAOYSA-N 233.359 1.548 0 40 BDAB in-vitro CCNC(=O)COC(=O)/C=C/c1cccs1 2655609 KCZPQYQUSPGOTH-AATRIKPKSA-N 239.296 1.441 0 40 BDAB COCCNC(=O)Nc1nc2ccccc2[nH]1 48729333 DIAFPGAIFWWVCZ-UHFFFAOYSA-N 234.259 1.331 0 40 BDAB Cc1ccc(C)c(CN2CCNCC2)c1 22465505 CFQKZODRQRHNLP-UHFFFAOYSA-N 204.317 1.709 0 40 BDAB CNC(=O)CCNC(=O)c1c(C)oc(C)c1C 49176136 TXEZSVADLMXUPF-UHFFFAOYSA-N 238.287 1.071 0 40 BDAB O=C(Nc1nc(C2CC2)cs1)[C@@H]1CCOC1 49341578 BPTCDSNXZYNUTQ-MRVPVSSYSA-N 238.312 1.996 0 40 BDAB CC(C)(C)NS(=O)(=O)c1ccc(Cl)nc1 5120550 IMOXXBWDLRALIO-UHFFFAOYSA-N 248.735 1.812 0 40 BDAB O=C(O)C(=O)Nc1cccc(C(F)(F)F)c1 4312750 OJNUJHKAPNSODC-UHFFFAOYSA-N 233.145 1.729 0 40 BDAB COc1ccccc1-c1nnc(/C=C/C(=O)O)o1 71560375 IHLSLNREBGZXFL-VOTSOKGWSA-N 246.222 1.843 0 40 BDAB CCCN1Cc2ccccc2C[C@@H]1C(=O)O 6658731 HMJCXIFTVVYBDK-GFCCVEGCSA-N 219.284 1.908 0 40 BDAB O=S1(=O)C=C2CCCN2c2ccccc21 67172848 FRRPEDDOBXQYMA-UHFFFAOYSA-N 221.281 1.916 0 40 BDAB Cc1cc(NC(=O)c2ccccc2C(=O)O)no1 4942500 BIZFIZBXESSPDD-UHFFFAOYSA-N 246.222 1.934 0 40 BDAB Cc1cnn(CCNCc2nnc(C3CC3)o2)c1 72253153 GXNIMWVNNSFPQM-UHFFFAOYSA-N 247.302 1.242 0 40 BDAB CO[C@@H]1C(C)=C(C)C(=O)N1C[C@H]1CCCO1 9553865 LINZCCUCZSZPPX-ZYHUDNBSSA-N 225.288 1.317 0 40 BDAB Cc1cnn(C[C@@H](C)NCc2cccnc2)c1 69490214 HIQOTYBXABYJEZ-GFCCVEGCSA-N 230.315 1.765 0 40 BDAB CN1CC[C@@H](CNC(=O)Nc2ccncc2)C1 69618354 VCZXDSAOERJVCR-JTQLQIEISA-N 234.303 1.155 0 40 BDAB CCCNC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9606408 MKQKLYVKAHUCSB-UHFFFAOYSA-N 238.287 1.558 0 40 BDAB Cc1ccccc1Cn1cc(C(=O)O)c(N)n1 408716710 QCWWXSOEJQVKBH-UHFFFAOYSA-N 231.255 1.520 0 40 BDAB CC[C@H](COC)NC[C@@H](C)N1CCOC[C@@H]1C 95422356 IZPSAUIUEZPCID-FRRDWIJNSA-N 244.379 1.110 0 40 BDAB c1cnc2nc(N3CCSCC3)ccc2n1 95393391 SCLQYGBXHMPINU-UHFFFAOYSA-N 232.312 1.578 0 40 BDAB COC[C@H](C)NC(=O)c1c[nH]nc1C1CC1 95945638 CEPSPNOGWYHCQG-ZETCQYMHSA-N 223.276 1.052 0 40 BDAB O=C(O)c1ccc(OCC(F)(F)F)cn1 85652873 KZTXIOLPGIKSOJ-UHFFFAOYSA-N 221.134 1.721 0 40 BDAB in-vitro CCc1nc(C)ncc1C(=O)OCCSC 76091039 XFZFNXPIBZDXON-UHFFFAOYSA-N 240.328 1.867 0 40 BDAB CC(C)CN(C(=O)CN)C1CCCCC1 76585704 ZMNMDNWAXQKUOT-UHFFFAOYSA-N 212.337 1.762 0 40 BDAB CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)O 69554139 SPVDQWMZORVWCR-SNVBAGLBSA-N 243.209 1.097 0 40 BDAB CNc1ncc(CNCCC(C)C)cn1 62717487 AWIJXYBQSVVEOZ-UHFFFAOYSA-N 208.309 1.654 0 40 BDAB CC[C@H](C)CC(=O)NCc1nnc(C)s1 557579218 ISIIHUARVZRQHH-ZETCQYMHSA-N 227.333 1.899 0 40 BDAB N=c1oc2ccccc2cc1C(N)=S 3850772 QXIQQMYCQYUPPQ-UHFFFAOYSA-N 204.254 1.546 0 40 BDAB biogenic CCOC(=O)c1cc(C(=O)O)n(CC(C)C)n1 408717494 CUEBWPWZILRBEN-UHFFFAOYSA-N 240.259 1.414 0 40 BDAB C[C@H](N)CCC(=O)N1CCc2ccccc2C1 70314812 GMXLEZUENDWZEQ-NSHDSACASA-N 232.327 1.699 0 40 BDAB CN[C@](C)(C(=O)O)c1cccc(Cl)c1 37180659 WEBWLKAATRRUIW-JTQLQIEISA-N 213.664 1.859 0 40 BDAB COc1ccc([C@@H]2C[C@H]2C(=O)O)c(OC)c1 31829278 YVBOWLOUHUYQFS-VHSXEESVSA-N 222.240 1.892 0 40 BDAB CN(C)C(=O)[C@@H]1CCCN1c1ccccc1N 36132146 BGMYQZRBUVJFFH-LBPRGKRZSA-N 233.315 1.326 0 40 BDAB C[C@H]1Cc2cccc3cc(C=O)c(=O)n1c23 36625062 FMLXKTBEEXMLLS-QMMMGPOBSA-N 213.236 1.931 0 40 BDAB CC(C)n1cc(C(=O)[C@@H]2C[C@@H]2C(=O)O)cn1 217827703 QYECWMCOVYOLLF-BDAKNGLRSA-N 222.244 1.367 0 40 BDAB Cc1ccnc([C@@H]2CCN(c3cnccn3)C2)n1 72381631 VVOBNPLWRTXMSD-LLVKDONJSA-N 241.298 1.569 0 40 BDAB CC(=O)N1CCC[C@H]1c1cccnc1N 72212412 MJAKQUBJFUNTDO-JTQLQIEISA-N 205.261 1.347 0 40 BDAB CC(C)CN1CC[C@@H](c2n[nH]c3nccnc23)C1 72361125 OLZITVLWKIMNMW-SNVBAGLBSA-N 245.330 1.798 0 40 BDAB C[C@]12CC[C@H](CC(=O)O)[C@@]1(C)CC(=O)O2 217634649 CEDAJOROIDQZNU-ONOSFVFSSA-N 212.245 1.583 0 40 BDAB COc1ccccc1[C@@H]1CN(C)C[C@@H]1C(=O)O 216412022 QLKLSIYMKMAKSD-QWRGUYRKSA-N 235.283 1.425 0 40 BDAB O[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]21 217651720 DXCVRTDPBGBLSQ-HSNKUXOKSA-N 210.195 1.725 0 40 BDAB COc1cccc([C@H](CO)N2CCOCC2)c1 70453143 AJBIJPQJBZBKHW-ZDUSSCGKSA-N 237.299 1.061 0 40 BDAB CC(C)NC(=O)c1cccc(NC(N)=S)c1 85389717 UPFISQYWKQADLE-UHFFFAOYSA-N 237.328 1.480 0 40 BDAB CCc1cc(N2CC[C@@H](C(=O)O)C2)nc(C)n1 88759843 VVPKTMPGBQMXOU-SECBINFHSA-N 235.287 1.258 0 40 BDAB O=C(CC1OCCO1)c1cc(F)cc(F)c1 85652229 MLHVGHAENKBLGK-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB Cc1cc(N[C@@H](C)C(=O)O)c(C)cc1N 223780316 IHGVKNOAUCFTHF-QMMMGPOBSA-N 208.261 1.771 0 40 BDAB COC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 41172243 JZQYKOKLGYLTDQ-LLVKDONJSA-N 239.246 1.965 0 40 BDAB CN1C[C@@H](N)[C@@H](c2ccc(Cl)cc2)C1 82952757 LUHOAPONKQKMFS-GHMZBOCLSA-N 210.708 1.696 0 40 BDAB O=S1(=O)CC=C(c2ccccc2F)C1 225769921 GJPUDEBWEXOPRL-UHFFFAOYSA-N 212.245 1.638 0 40 BDAB NCCOc1ccc2ccc(=O)oc2c1 82639690 WNWHGNADZIEBNW-UHFFFAOYSA-N 205.213 1.131 0 40 BDAB Cc1nc(CNC(=O)c2cnn(C)c2)cs1 48606833 KHPHJDCHDIAHIF-UHFFFAOYSA-N 236.300 1.115 0 40 BDAB CSCC[C@H](N)C(=O)N1CCCCCC1 40457869 UTJVLMZRCMMAHI-JTQLQIEISA-N 230.377 1.469 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)O1 85394712 MTCZCJAKJZORIS-SCZZXKLOSA-N 224.187 1.515 0 40 BDAB COC(=O)c1ccc(OCC2CC2)nc1C 96515787 HVLBSEGMYXSWEW-UHFFFAOYSA-N 221.256 1.965 0 40 BDAB CC(C)n1cccc1C(=O)N[C@H](C)c1ncon1 97232905 CSNBNCSOUPIKGI-SECBINFHSA-N 248.286 1.943 0 40 BDAB CNC(=O)c1cccn1Cc1ccccc1 98004652 DLKMQTZACSPQLG-UHFFFAOYSA-N 214.268 1.896 0 40 BDAB CNC(=O)c1cnc2c(cnn2[C@@H](C)C2CC2)c1 95393569 BWVXWOJKPDGIFQ-QMMMGPOBSA-N 244.298 1.762 0 40 BDAB C[C@@H](N)c1n[nH]c(-c2cccc(O)c2)n1 95534645 KNMZJDKVONFTSX-ZCFIWIBFSA-N 204.233 1.197 0 40 BDAB Cn1nccc1CS(=O)(=O)c1cccs1 95985730 OTVQEEOIQYXYDB-UHFFFAOYSA-N 242.325 1.456 0 40 BDAB CCOC(=O)CN1CCC(N2CCCC2)CC1 51952204 BOMHYBMUMMUGQF-UHFFFAOYSA-N 240.347 1.110 0 40 BDAB C[C@@H]1CN(CCOc2ccc(F)cc2)CCO1 54172035 KJTBQUDMQWRFOG-LLVKDONJSA-N 239.290 1.925 0 40 BDAB CCCn1ccc(CNCc2c(C)cnn2C)n1 256050106 CRSDXUCWXWEBLC-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB COc1cc(Cl)cc(C2(N)COC2)c1 705097776 CGSFNFGJCHUGCT-UHFFFAOYSA-N 213.664 1.533 0 40 BDAB Nc1cc(N)cc(I)c1 1724369 JYDAWJKJURFTTH-UHFFFAOYSA-N 234.040 1.456 0 40 BDAB in-vitro CCCNC(=O)c1ccccc1NC(C)=O 5430988 UNOKMPDECYAXEH-UHFFFAOYSA-N 220.272 1.785 0 40 BDAB COC(=O)[C@H](N)CCCc1ccccc1 38866984 XUHINRSSRAMEHK-LLVKDONJSA-N 207.273 1.510 0 40 BDAB Cc1ccc(N)cc1C(=O)N1CCOCC1 41031609 XMGSXDJSRGQATH-UHFFFAOYSA-N 220.272 1.050 0 40 BDAB in-vitro COC(=O)[C@@H](NC[C@H]1CCOC1)C(C)(C)C 95413969 JNGIEYURKQZNMO-NXEZZACHSA-N 229.320 1.200 0 40 BDAB CCCCN(C)C[C@H](C)NC1CSC1 308721110 DEPPXFSDRBOLSO-JTQLQIEISA-N 216.394 1.812 0 40 BDAB COC(=O)C[C@H]1OCCc2ccccc21 115734989 HUYDVIGSFGDZLD-LLVKDONJSA-N 206.241 1.864 0 40 BDAB CN1CC[C@@](C)(c2ccccc2)C(=O)C1 5698922 HNXXSKFSFOMTOI-ZDUSSCGKSA-N 203.285 1.849 0 40 BDAB C[C@H](O)CNCc1ccc2c(c1)CCCN2 5929446 OQNIURKXRFUXHH-JTQLQIEISA-N 220.316 1.515 0 40 BDAB O=C1NC(=O)/C(=C\c2cccnc2)S1 12341838 TXSRCDFKQZSXES-QPJJXVBHSA-N 206.226 1.406 0 40 BDAB COC(=O)c1cnc2c(c(C)nn2C)c1OC 125151 DLYCSEPLRFHSOD-UHFFFAOYSA-N 235.243 1.072 0 40 BDAB COCCOC(=O)c1cc(Cl)ccc1N 20155177 XBVLODVNVXJZRF-UHFFFAOYSA-N 229.663 1.725 0 40 BDAB COC(=O)[C@H]1CCc2sccc2C1=O 33816618 IRXRNQUMRJNRMZ-ZETCQYMHSA-N 210.254 1.666 0 40 BDAB in-vitro NC[C@@H]1CC(=O)N(CCc2ccccc2)C1 19669368 YMCDGSOVLJAQPW-LBPRGKRZSA-N 218.300 1.036 0 40 BDAB in-vitro Cc1ccc(NC(=O)CN2CCO[C@H](C)C2)cc1 23989574 PBXNLHSODUHJBQ-GFCCVEGCSA-N 248.326 1.654 0 40 BDAB COCCNC(=O)Cc1c(C)[nH]c2ccccc12 24478533 YKEKNWMGVFVMOU-UHFFFAOYSA-N 246.310 1.781 0 40 BDAB Cc1ccsc1CNC(=O)c1nccnc1N 25720213 FVDRJTMDOQZDIL-UHFFFAOYSA-N 248.311 1.359 0 40 BDAB O=C(c1ccccc1)N1C[C@H]2[C@H](O)CCC[C@H]2C1 96054561 SBQFMXIPODLGRI-BFHYXJOUSA-N 245.322 1.920 0 40 BDAB CC1(C)O[C@H]1C(=O)C1=NNC[C@@H]1c1ccccc1 5415564 VUDDKNOVTXABKM-MFKMUULPSA-N 244.294 1.476 0 40 BDAB CN(c1ncc(Cl)cn1)[C@H]1CC[C@H]1O 585298373 URWAKZGBCZPJPN-JGVFFNPUSA-N 213.668 1.090 0 40 BDAB Cc1cc(N[C@H](C)[C@H]2CCCO2)n2ncnc2n1 31526947 NVJLXQBQTXQIGB-NXEZZACHSA-N 247.302 1.412 0 40 BDAB NNc1ccc(C(=O)NCc2ccccc2)cn1 51092333 SJVHOEXUUAOBTR-UHFFFAOYSA-N 242.282 1.297 0 40 BDAB O=C(/C=C/c1ccccc1Cl)Nn1cnnc1 373025 RYIVZQSQHGGQSL-AATRIKPKSA-N 248.673 1.715 0 40 BDAB CSCCC(=O)N[C@H](C)c1cnn(C)c1C 32828229 TWXYWHKEKDWNHO-MRVPVSSYSA-N 241.360 1.659 0 40 BDAB O=C(CNC(=O)c1ccoc1)NC1CCCC1 32914165 XVOJWAIICRIVGS-UHFFFAOYSA-N 236.271 1.068 0 40 BDAB Cc1cc(C(=O)Nc2ccc(N(C)C)nc2)on1 22419838 MTXLKLDLUAJMHQ-UHFFFAOYSA-N 246.270 1.696 0 40 BDAB CNC(=O)NCc1cccnc1OC1CCCC1 42310047 HIJUGOLTFBVDOP-UHFFFAOYSA-N 249.314 1.832 0 40 BDAB CC(C)CNC(=O)[C@H]1CCCC[C@@H]1C(=O)O 864318 NJDLTLNVUIGTNW-UWVGGRQHSA-N 227.304 1.650 0 40 BDAB CCNC(=O)CN(CC)C(=O)c1ccoc1C 54546685 PYSIHALRNHHOBZ-UHFFFAOYSA-N 238.287 1.186 0 40 BDAB COCCc1ccc(OC[C@@H]2CCNC2)cc1 42771224 WPWUPUAWPVNDQG-CYBMUJFWSA-N 235.327 1.864 0 40 BDAB CCCCC1(CCC)C(=O)NC(=O)NC1=O 1714783 PCVDTQSWJSNXHQ-UHFFFAOYSA-N 226.276 1.329 0 40 BDAB CCCNC(=O)Oc1ccccc1C(N)=O 1738251 SOKOFOPMNHLDQH-UHFFFAOYSA-N 222.244 1.284 0 40 BDAB Cn1ccc(C(=O)NCc2cccs2)n1 2765861 BZTBLGAMFITUHP-UHFFFAOYSA-N 221.285 1.412 0 40 BDAB Cc1cc(C)cc(NC(=O)CNCCCO)c1 3339005 OISZORFZRKQCAA-UHFFFAOYSA-N 236.315 1.214 0 40 BDAB CCOP(=O)(CCCNC(C)=O)OCC 4895982 WPZMDVSNIXDARR-UHFFFAOYSA-N 237.236 1.779 0 40 BDAB CCOc1c(CNCCOC)cccc1OC 8253467 VBUITQUHGZQCEZ-UHFFFAOYSA-N 239.315 1.830 0 40 BDAB CCO[C@@H]1OC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]12 8653060 AUDXMGHAXRCOSO-IRUJWGPZSA-N 247.250 1.325 0 40 BDAB CCO[C@]12CO[C@@]3(C)[C@@H]1CC[C@]3(C)C2=O 100983530 NXGNKWFQMYUJNF-ZDDJMSTPSA-N 210.273 1.550 0 40 BDAB NC(=O)C1CCN(C(=O)c2ccsc2)CC1 44868896 AUBKFKUZRUKRMB-UHFFFAOYSA-N 238.312 1.086 0 40 BDAB CC[C@@H](CO)NCc1ccc(C(=O)O)cc1 10474390 BLEFIMUERLIVRN-NSHDSACASA-N 223.272 1.245 0 40 BDAB OCC1(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CCOCC1 102685673 MCHHVLUDGJROQR-AVGNSLFASA-N 237.343 1.330 0 40 BDAB CCOC(=O)CCN1C(=O)COc2ccccc21 36668864 GZVDFDFBEYHYKM-UHFFFAOYSA-N 249.266 1.365 0 40 BDAB CCOC(=O)N1CCN(Cc2ccccc2)CC1 23379474 OQCRIYCWRKAOMZ-UHFFFAOYSA-N 248.326 1.961 0 40 BDAB COc1ccccc1C[C@@H](N)CC(=O)O 57938918 VCMUHLQFCYAAOY-SECBINFHSA-N 209.245 1.040 0 40 BDAB c1ccc2[nH]c(SC3CNC3)nc2c1 54931758 BVCDQWFBZXOVPL-UHFFFAOYSA-N 205.286 1.627 0 40 BDAB O=C(CCCO)NCc1ccccc1Cl 57517827 PMXFUBJYXVYRPE-UHFFFAOYSA-N 227.691 1.729 0 40 BDAB Cc1cccc(NC(=O)C2=NN(C)C(=O)CC2)c1 12853262 ZVWMAIKHZULFCK-UHFFFAOYSA-N 245.282 1.542 0 40 BDAB CC(=O)N[C@@H](C(=O)N1CCC(C)CC1)C(C)C 12916725 TVIAKYBRZURXMN-GFCCVEGCSA-N 240.347 1.406 0 40 BDAB Cc1c(CNCc2cnn(C)c2C)cnn1C 20349872 IWGPYFRGYPMJQJ-UHFFFAOYSA-N 233.319 1.060 0 40 BDAB CN(C)c1cncc(C2CCNCC2)n1 19686773 LNIQXTDISCAKFF-UHFFFAOYSA-N 206.293 1.010 0 40 BDAB CC(=O)SCN1C(=O)c2ccccc2C1=O 13858234 DDKCJDXDBQCZID-UHFFFAOYSA-N 235.264 1.520 0 40 BDAB CCNS(=O)(=O)c1cc(F)ccc1F 13938541 PJMJIUHQPKRCGK-UHFFFAOYSA-N 221.228 1.263 0 40 BDAB in-vitro Cc1ccc(C(=O)O[C@H](C)C(=O)NC2CC2)cc1 5456747 UZWANLUPKBWUHX-SNVBAGLBSA-N 247.294 1.819 0 40 BDAB NCCC(=O)NCCc1c[nH]c2ccccc12 6645436 ANPPXRSQOVOACQ-UHFFFAOYSA-N 231.299 1.175 0 40 BDAB Cn1cc(Nc2cccc(C(=O)O)c2)cn1 71790270 PHRNVQSPHLGFID-UHFFFAOYSA-N 217.228 1.862 0 40 BDAB Cc1cc(N(C)C)nc(C2CCN(C)CC2)n1 72187681 FYYWZRFGEIVNGP-UHFFFAOYSA-N 234.347 1.660 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](C)[C@H]2CN)n1C 70176121 RUUWUGZSRDDLGI-ZWNOBZJWSA-N 249.358 1.533 0 40 BDAB Cn1cccc1C(=O)OCCNc1ncccn1 69592024 SQZFOWGCBUDZJU-UHFFFAOYSA-N 246.270 1.084 0 40 BDAB C[C@H](CO)N(C)C(=O)[C@@H]1OCCc2ccccc21 97032121 NGFUUKPAVPIBCO-ZWNOBZJWSA-N 249.310 1.140 0 40 BDAB CCOCCN(C)Cc1cccnc1C 97051125 NSRAJURCTDDGPC-UHFFFAOYSA-N 208.305 1.858 0 40 BDAB CNC(=O)C1(C(=O)Nc2ccc(F)cc2)CC1 97000313 BNRVZNWDCYPDQD-UHFFFAOYSA-N 236.246 1.290 0 40 BDAB CN1CCN(N[C@@H]2CCc3ccccc3C2)CC1 19169909 QSFWHKPHNUQYAP-OAHLLOKOSA-N 245.370 1.296 0 40 BDAB COc1cc(F)cc(NC(=O)C2(N)CC2)c1 95971680 CVEHFPBDDBJLEA-UHFFFAOYSA-N 224.235 1.264 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)C1=CCCC1 97137070 OCSOCDWXKCBZQY-MRVPVSSYSA-N 212.245 1.592 0 40 BDAB CS(=O)(=O)N1CCc2cccc(F)c21 74827040 NADPEJDWJTYVEO-UHFFFAOYSA-N 215.249 1.148 0 40 BDAB CC(C)NC(=O)NCCNc1ccccc1 75093315 DSNPAVUWUWATIJ-UHFFFAOYSA-N 221.304 1.806 0 40 BDAB c1ccc2nc(OC[C@@H]3CCCN3)cnc2c1 52018263 JDURXURVKDHQBB-JTQLQIEISA-N 229.283 1.761 0 40 BDAB C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 32156419 HBXAVWDHOQFJAH-JGVFFNPUSA-N 229.276 1.717 0 40 BDAB CCc1nn2c(C(=O)O)c(C)nc2s1 31974155 ZZJQHKNJGGZRGN-UHFFFAOYSA-N 211.246 1.360 0 40 BDAB CC(C)(C)c1nc(Cn2ccnn2)no1 128072001 ZRXRFAAKTZHMJK-UHFFFAOYSA-N 207.237 1.007 0 40 BDAB O=S(=O)(O)Cc1ccccc1Cl 39617109 KDZUARBZBREZCI-UHFFFAOYSA-N 206.650 1.728 0 40 BDAB CN[C@H](C(N)=O)c1ccccc1Br 37869979 PKWGAQZXXDIBIS-QMMMGPOBSA-N 243.104 1.195 0 40 BDAB CN[C@@H](C(=O)O)c1ccc(Br)cc1 37181049 PCMISMASZUUOII-MRVPVSSYSA-N 244.088 1.794 0 40 BDAB CN(C)c1ncccc1[C@@H]1CCCCN1C=O 72212688 GQJNWZDVGIZTTG-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB O=S(=O)(CC[C@H]1CCCO1)C[C@H]1CCCO1 188827695 GGULAGDILAWPSW-GHMZBOCLSA-N 248.344 1.149 0 40 BDAB CNc1cncc(C2CCN(C)CC2)n1 72381216 NYAHDXUUNJCRTM-UHFFFAOYSA-N 206.293 1.328 0 40 BDAB COc1ccc(NC(=O)C(F)(F)F)cn1 70266760 YKWXQNLMEVYRBQ-UHFFFAOYSA-N 220.150 1.591 0 40 BDAB COc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)O)cc1 85394626 FFHYXNPAYFXRCN-GXSJLCMTSA-N 236.223 1.384 0 40 BDAB CC[C@H]1[C@@H](N)CCN1C(=O)OC(C)(C)C 82370867 PMPYKOTYYOFJRY-IUCAKERBSA-N 214.309 1.733 0 40 BDAB CCOC(=O)[C@H](C)[C@H](C)Nc1ncc(F)cn1 225514767 PIDAIKCBBLGDIJ-SFYZADRCSA-N 241.266 1.615 0 40 BDAB Cc1cc(-n2cnnc2)ccc1N1CCOCC1 226275962 WAACNOPTOPVSLO-UHFFFAOYSA-N 244.298 1.412 0 40 BDAB CCOC(=O)CCSc1cnns1 43224421 QCEXXOOGRMPILF-UHFFFAOYSA-N 218.303 1.583 0 40 BDAB Cc1nccc(CNC(=O)N[C@H](C)C(C)C)n1 48852314 YYNRFURFVAHSRS-SECBINFHSA-N 236.319 1.629 0 40 BDAB Cn1cc(-c2nc3ccccc3c(=O)[nH]2)cn1 48622871 JTJAFYNFLWBLCW-UHFFFAOYSA-N 226.239 1.324 0 40 BDAB COC(=O)[C@H]1CCC[C@@H](N)N1Cc1ccccc1 199691224 KDXFLDLLTDJOQI-OLZOCXBDSA-N 248.326 1.499 0 40 BDAB CN1CCC2(CC1)C(=O)N(C)c1ccc(F)cc12 98193335 PDIDSDLQWSJZJI-UHFFFAOYSA-N 248.301 1.766 0 40 BDAB O=C(Nc1cnn([C@H]2CCOC2)c1)c1ccoc1 96123173 JCWBRYIQQHNGHF-NSHDSACASA-N 247.254 1.690 0 40 BDAB C1CNC[C@]2(C1)C[C@H](OCC1CC1)CO2 96223607 AQODFIDQIAZJLK-RYUDHWBXSA-N 211.305 1.324 0 40 BDAB COCCCN(Cc1cccs1)C[C@@H](C)N 96523887 YTEKXFGWTXFFPE-LLVKDONJSA-N 242.388 1.934 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1CO 96675798 RWSFXMOBGKTOCH-UTLUCORTSA-N 227.304 1.767 0 40 BDAB C[C@@H](N)CN1CCCC[C@@H]1c1cccnc1 95097559 WKYAMPGIQNSEHE-DGCLKSJQSA-N 219.332 1.956 0 40 BDAB Clc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1 95864385 IRHUANWOGPQCIS-RYUDHWBXSA-N 222.719 1.886 0 40 BDAB CNC(=O)CSCCO[C@H]1CCCCO1 252498015 QTWSGEKOPWGUDO-JTQLQIEISA-N 233.333 1.009 0 40 BDAB Cc1nc(-c2cc[nH]n2)cc([C@@H]2CCCN2C)n1 257288265 PTOIGZNPTUKUIA-ZDUSSCGKSA-N 243.314 1.942 0 40 BDAB O=C(c1ccc(Cl)cc1)N1C[C@H]2C[C@H]1CO2 376856826 JQAXWSQECZKSFM-WDEREUQCSA-N 237.686 1.953 0 40 BDAB NC[C@@H](Cc1ccccc1)C1CCNCC1 68591196 GOSJQQCNDGBFAB-CQSZACIVSA-N 218.344 1.804 0 40 BDAB Brc1cnn(CC2CCNCC2)c1 43497856 CRIBHVKYODNAKI-UHFFFAOYSA-N 244.136 1.645 0 40 BDAB in-vitro O=C(O)C[C@@H](C(F)F)n1ccc(F)n1 953061164 KWHOOBQFPUUCEF-BYPYZUCNSA-N 208.139 1.303 0 40 BDAB Cc1cc(N)n2nc(C)c(Br)c2n1 34428897 OPLCBFAUDSFRDA-UHFFFAOYSA-N 241.092 1.691 0 40 BDAB Cc1n[nH]cc1CNC1CCN(C(C)C)CC1 36901671 AEAVHQJWFUPROS-UHFFFAOYSA-N 236.363 1.681 0 40 BDAB C[C@H](C(N)=O)N(C)CCOc1ccc(F)cc1 16421344 CBMHQFHIUJVNGR-SECBINFHSA-N 240.278 1.010 0 40 BDAB NC[C@@H]1[C@@H]2CN(CCc3ccccc3)C[C@@H]21 247650439 MTVLERFBUUMJEA-BTTYYORXSA-N 216.328 1.366 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)C[C@@H]1C=CCC1 42512997 VTYSRYUVPRMYMI-NWDGAFQWSA-N 233.315 1.744 0 40 BDAB O=C(Cc1ccccc1)O[C@H]1CCNC1 42768780 JXBXDEUIDHXVLU-NSHDSACASA-N 205.257 1.134 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H](N)C12CC2 107282211 FQMOJTJPWHYUML-MRVPVSSYSA-N 212.293 1.487 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CC[C@H]2O)s1 335484774 AOSRXWCTHGINPO-HTQZYQBOSA-N 211.286 1.310 0 40 BDAB O=C1O[C@@H]2c3ccccc3C[C@H]1[C@@H]2CO 5733584 ACXXHNDHLURSNM-GARJFASQSA-N 204.225 1.065 0 40 BDAB COc1ccc([C@@H](O)CN(C)C)cc1OC 5958008 YAIPYAQVBZPSSC-JTQLQIEISA-N 225.288 1.299 0 40 BDAB biogenic CCCCCC(=O)Nn1c(C)nnc1SC 5978068 OOIOCXIPCNXURQ-UHFFFAOYSA-N 242.348 1.959 0 40 BDAB COc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1 11958402 XFIGDNDEWOITCP-LBPRGKRZSA-N 236.315 1.295 0 40 BDAB O=C(O)C[C@H](Cc1ccc(F)cc1)C(=O)O 13545995 FOCYAYIEXHRVJD-QMMMGPOBSA-N 226.203 1.544 0 40 BDAB C/C=C\C1(CCCC)C(=O)NC(=O)NC1=O 16921345 WAMWJEORSQYEQD-XQRVVYSFSA-N 224.260 1.105 0 40 BDAB COc1cc(OC)cc([C@@H](CN)N(C)C)c1 19840951 PNLALFCIGYSPLK-GFCCVEGCSA-N 224.304 1.265 0 40 BDAB Cc1cnc(NN)cc1I 150203087 ACWCMRTYIIASID-UHFFFAOYSA-N 249.055 1.280 0 40 BDAB O=C(NC1CCOCC1)N1[C@H]2C=CC[C@H]1CC2 253401436 MXMUNRKHNKIDKX-RYUDHWBXSA-N 236.315 1.668 0 40 BDAB Cc1cc(CCNC(=O)[C@H]2CC=CCC2)nn1C 253407762 WSVUELPGUFJYMK-LBPRGKRZSA-N 247.342 1.744 0 40 BDAB Cc1nc(C(=O)Nc2ccc(C(=O)O)cc2)co1 226106786 FHMDPJZZPJXDKM-UHFFFAOYSA-N 246.222 1.934 0 40 BDAB COC(CN1CCc2cc(F)ccc2C1)OC 162206643 ABVHKXOUBQTVDA-UHFFFAOYSA-N 239.290 1.803 0 40 BDAB COCCNC(=O)Cc1cccc(Cl)c1 67899630 VULUGEQBVXILSY-UHFFFAOYSA-N 227.691 1.645 0 40 BDAB C[C@@H](NC(=O)c1ccc[nH]c1=O)c1ccncc1 40050764 CCCNFJYBJBTKEQ-SECBINFHSA-N 243.266 1.261 0 40 BDAB Cc1cc(N(C)CC(=O)NC(C)C)nc(C)n1 40051211 PJXQGAOKQMPIFP-UHFFFAOYSA-N 236.319 1.054 0 40 BDAB CC(C)NC(=O)Nc1ccc(N(C)C)nc1 40039135 ICFIXFIZLGLOIJ-UHFFFAOYSA-N 222.292 1.678 0 40 BDAB COC(=O)CC1=NN(c2ccccc2)C(=O)C1 100022358 RJIDGRHOHFDKKB-UHFFFAOYSA-N 232.239 1.342 0 40 BDAB Cn1nnnc1SCC(=O)c1ccccc1 421108 BZVNFBUUAVQRLW-UHFFFAOYSA-N 234.284 1.185 0 40 BDAB O=C(c1cccc2cccnc12)N1CCNCC1 22501270 XWLYCQSBIKYXKY-UHFFFAOYSA-N 241.294 1.280 0 40 BDAB COc1ccc(NC(=O)C2CCNCC2)cc1 19412222 DSQXVHWGHULTNY-UHFFFAOYSA-N 234.299 1.633 0 40 BDAB O=C(Nc1ccccc1)[C@@H]1CCOC1=O 345836 HZKDGULCAUQBIM-VIFPVBQESA-N 205.213 1.188 0 40 BDAB COc1ccc(Cl)cc1P(=O)(O)O 1870287 OBFRAVXLJWXMHT-UHFFFAOYSA-N 222.564 1.152 0 40 BDAB CS(=O)(=O)N1CC2(CC2)c2ccccc21 78850203 PAPMJFWWEJNPBR-UHFFFAOYSA-N 223.297 1.498 0 40 BDAB CNC(=O)c1sc([C@@H](C)OC)nc1C 79018091 LEHYLNCKXCVSDT-ZCFIWIBFSA-N 214.290 1.519 0 40 BDAB NC(=O)[C@H](c1ccccc1)C1(O)CCCCC1 1680209 IITAGFGQSWVXSP-LBPRGKRZSA-N 233.311 1.951 0 40 BDAB CC(C)NC[C@@H](O)COc1ccc2c(c1)CCC2 4263193 IDLITJLASHOGPE-CQSZACIVSA-N 249.354 1.913 0 40 BDAB Cc1cc(C(F)(F)F)n2cnc(C(N)=O)c2n1 6413387 XMNMGKHQDXYCKM-UHFFFAOYSA-N 244.176 1.155 0 40 BDAB CC(=O)N[C@@]1(C(=O)O)CCCc2ccccc21 57218521 FFZZRLPMKXOLLS-ZDUSSCGKSA-N 233.267 1.439 0 40 BDAB biogenic CNC(=O)c1ccc(C)c(NC(=O)NC2CC2)c1 44182797 YBDMLNKVNQMCQL-UHFFFAOYSA-N 247.298 1.639 0 40 BDAB C[C@H]1CN(C(=O)CC(F)(F)F)C[C@@H](C)O1 44595837 HJFBVDWSGUMDOQ-KNVOCYPGSA-N 225.210 1.575 0 40 BDAB O=C(C[C@@H]1[C@@H]2CN(CC3CC3)C[C@@H]21)N1CCCC1 107745921 WNJYMLQHJJJUGX-BTTYYORXSA-N 248.370 1.587 0 40 BDAB c1cc2nnnn2nc1SC1CCCC1 58492695 JZQZCLIVNNIFCV-UHFFFAOYSA-N 221.289 1.554 0 40 BDAB C[C@@H]1CNCCN1C(=O)C1CCCCC1 54370311 VSXVMLBFACPHMD-SNVBAGLBSA-N 210.321 1.387 0 40 BDAB Cc1ccccc1CC(=O)N1CCN[C@H](C)C1 84516187 BEYWEEMJBYQYIB-GFCCVEGCSA-N 232.327 1.358 0 40 BDAB O=C([C@@H]1CCCN1)N1CCc2ccc(O)cc2C1 37823109 KEANJZSYMOYLBE-ZDUSSCGKSA-N 246.310 1.029 0 40 BDAB in-vitro CCOC[C@H]1CNCc2cn(CC3CC3)nc21 107491096 IDTGVFZUBURNPN-GFCCVEGCSA-N 235.331 1.516 0 40 BDAB COc1cc(OC)c([C@@H]2C[C@H]2CN)c(OC)c1 54587021 XUNXISWRMRSWND-WCBMZHEXSA-N 237.299 1.775 0 40 BDAB O=C(O)c1csc(CNC(=O)C2CCC2)n1 85546199 HERNITUXGMQFFE-UHFFFAOYSA-N 240.284 1.258 0 40 BDAB NC[C@H]1CC(c2ccccc2Cl)=NO1 69978146 GAGYLLOOOYKLMI-SSDOTTSWSA-N 210.664 1.792 0 40 BDAB Clc1ccc2c(c1)[C@@]1(COCCN1)CO2 306145405 DPTABJNENADCAF-LLVKDONJSA-N 225.675 1.548 0 40 BDAB COC1=CCOC12CN(C(=O)OC(C)(C)C)C2 97758985 KJLJVCCMDRGZOC-UHFFFAOYSA-N 241.287 1.536 0 40 BDAB in-vitro CN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)C1CC1 49217760 FSFSWIGOFGIIFI-LBPRGKRZSA-N 245.278 1.389 0 40 BDAB CCCCC[C@H]1C[C@H](CC(=O)O)C(=O)O1 4008273 PTYWKTSUOWGNCD-BDAKNGLRSA-N 214.261 1.973 0 40 BDAB biogenic Cn1c(-c2cccs2)nc2c1CCNC2 5219124 CSYJMRDZKQHOMK-UHFFFAOYSA-N 219.313 1.794 0 40 BDAB CNc1ncc(CNC2CCCC2)cn1 62717436 QFRWIUGDBWMAOP-UHFFFAOYSA-N 206.293 1.551 0 40 BDAB CCCCNc1nc2ccccc2n1CC(N)=O 7738338 BOGXAPPQHMRCCZ-UHFFFAOYSA-N 246.314 1.734 0 40 BDAB CCN1CCC(NC(=O)c2ccncc2)CC1 16602225 FZTVLTHNMZBYGY-UHFFFAOYSA-N 233.315 1.296 0 40 BDAB C[C@H]1COCCN1Cc1cn2ccccc2n1 69464319 RDNAOZUGAAFNAV-NSHDSACASA-N 231.299 1.555 0 40 BDAB CC[C@@H](CSC)NC(=O)NCC1CC1 91597495 IABQKPDVPCPEKA-VIFPVBQESA-N 216.350 1.837 0 40 BDAB Cc1ccsc1C(=O)OCC(=O)N(C)C 8924279 HJUJJJKVNOELRJ-UHFFFAOYSA-N 227.285 1.302 0 40 BDAB O=C(O)c1c(O)cnc2cc(F)ccc12 84122372 KFHVNXLMDXHFOH-UHFFFAOYSA-N 207.160 1.778 0 40 BDAB Cn1nccc1CNC(=O)Nc1ccc(F)cn1 97099957 ZFCAZGKQGWAIIC-UHFFFAOYSA-N 249.249 1.276 0 40 BDAB CCc1ccc(CN2C(=O)N[C@@H](C)C2=O)s1 97045762 YPVIMJLDYRVFMR-ZETCQYMHSA-N 238.312 1.751 0 40 BDAB CO[C@H]1CCC[C@@H]1OC(=O)c1ccncc1F 97148350 VDGJFUXJWKZOOA-QWRGUYRKSA-N 239.246 1.945 0 40 BDAB Cc1nonc1C(=O)Nc1cccnc1N(C)C 89556414 IMJKHYVLXDDVNG-UHFFFAOYSA-N 247.258 1.091 0 40 BDAB CC(C)c1cc([C@H]2CCCN2CCN)on1 22763007 PXXWGZANNCALLF-LLVKDONJSA-N 223.320 1.894 0 40 BDAB Cc1cccc(NC(=O)c2ccc(O)nn2)n1 21894154 BRQLIMIGRBFGAN-UHFFFAOYSA-N 230.227 1.138 0 40 BDAB COCc1c(C(=O)O)nnn1Cc1ccccc1 62279717 VBFDECFVYSHVBZ-UHFFFAOYSA-N 247.254 1.171 0 40 BDAB CCN1CCN(c2ccc(N)c(F)c2)CC1 39102455 ICUCGMJXHQEANC-UHFFFAOYSA-N 223.295 1.550 0 40 BDAB c1cnc(N2CCN(C3CCC3)CC2)cn1 172069001 OTQPRZBRNNGFTO-UHFFFAOYSA-N 218.304 1.151 0 40 BDAB O=C(O)c1sc(CO)nc1C(F)(F)F 75898277 YLXKGGLBFBCMRD-UHFFFAOYSA-N 227.163 1.352 0 40 BDAB NCCN(CC(=O)c1cccs1)C1CC1 79436050 YBEOTNTVFIBWOP-UHFFFAOYSA-N 224.329 1.354 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccc2c(c1)CCC2 38313559 WTPPMHMPYJYZLL-VIFPVBQESA-N 234.299 1.678 0 40 BDAB CCn1nc(O)c(Cl)c(Cl)c1=O 34462732 NMDKPGSFTWLJEG-UHFFFAOYSA-N 209.032 1.276 0 40 BDAB CO[C@H](C)CN1C(=O)c2ccccc2C1=O 39404090 OBIMCHORYGENHS-MRVPVSSYSA-N 219.240 1.318 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C(CC(=O)O)[C@H]2C1 217135927 ZABCRTNBUJAXAL-RKDXNWHRSA-N 241.287 1.574 0 40 BDAB CCOC(=O)CC(=O)c1ccc(N)cc1 33828477 WZNJZROGRIBUEH-UHFFFAOYSA-N 207.229 1.405 0 40 BDAB CN1CCC[C@@H]1c1ccc(N2CCOCC2)nc1 72216147 RANFLFIXFQBPPO-CYBMUJFWSA-N 247.342 1.685 0 40 BDAB O=C(O)c1nc(Cl)c(Cl)nc1C(=O)O 72266121 WPBFEEVLBDWFGP-UHFFFAOYSA-N 236.998 1.180 0 40 BDAB NCCCNCc1ccccc1Br 37713418 SEZVPKPYUHGCHD-UHFFFAOYSA-N 243.148 1.888 0 40 BDAB biogenic,in-vitro CCOC(=O)[C@@H](C)n1nc(C)c(C)c1C 43638424 DFGZSOORPPQZLA-SNVBAGLBSA-N 210.277 1.932 0 40 BDAB CO[C@H]1CNCC[C@@H]1Cc1ccccc1F 221729823 CTHARFBCWXNPQM-YPMHNXCESA-N 223.291 1.993 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2ccccc2)C(=O)C1 40546578 LRHNARPVJLANIU-LLVKDONJSA-N 233.267 1.510 0 40 BDAB COCC[C@@H](NS(=O)(=O)C1CC1)C(C)(C)C 225755748 SGRXQPXTRPEZMT-SNVBAGLBSA-N 249.376 1.519 0 40 BDAB Cc1ccc([C@@H](O)CNC(=O)C(C)(C)C)o1 49026706 XMQOOYLZRHHOSL-VIFPVBQESA-N 225.288 1.784 0 40 BDAB CC(C)[C@H]1CCc2[nH]c(=O)c(C(=O)O)cc2C1 49827308 FFVHBWCZMRJKOR-QMMMGPOBSA-N 235.283 1.834 0 40 BDAB in-vitro Nc1c(F)ccc2c(C(=O)O)ccnc12 85399988 XLMUMPKYKJPNQW-UHFFFAOYSA-N 206.176 1.654 0 40 BDAB O=C(c1cc(Cl)ccn1)N1CCC[C@H]1CO 42434800 SOMFUFJNNXHLCI-VIFPVBQESA-N 240.690 1.332 0 40 BDAB CCc1cc(N)ccc1N1CCN(CC)CC1 226315987 ZUBYZXXCDCRGOI-UHFFFAOYSA-N 233.359 1.973 0 40 BDAB CCn1c([P@@](C)(=O)O)nc2ccc(N)cc21 95617963 SDFXXZAMZZTDEJ-UHFFFAOYSA-N 239.215 1.164 0 40 BDAB O=C(c1cnccn1)N1CCC[C@H]2CCC[C@@H]21 95401739 BUZZRXPFROPJFN-PWSUYJOCSA-N 231.299 1.881 0 40 BDAB C[C@H]([C@H](O)c1ccccc1F)S(C)(=O)=O 96519345 PGOPBADCOHMZBJ-XCBNKYQSSA-N 232.276 1.292 0 40 BDAB O=C1CC[C@H]2[C@@H](CCN2Cc2ccoc2)N1 96056438 HHTZSYNWSPBMRC-MNOVXSKESA-N 220.272 1.133 0 40 BDAB O=C(O)c1cn(-c2cc(F)cc(Cl)c2)nn1 230024691 BYSUFFXXSXUKTR-UHFFFAOYSA-N 241.609 1.758 0 40 BDAB CCOC(=O)c1ccc(=O)n(C)c1C(F)F 96529370 FHUUJXNRQHQZAR-UHFFFAOYSA-N 231.198 1.500 0 40 BDAB CCn1cc(C)c(NCc2cn(C)nc2C)n1 256053255 QSHMSUFKOFJDSJ-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB O=C(O)CC[C@@H]1CCCCN1C(=O)C1CC1 50921118 AYQPLGLVQPOIGL-JTQLQIEISA-N 225.288 1.642 0 40 BDAB CCOc1ccccc1CN(C)CC(N)=O 51827262 JTMQGSPAIMAMGE-UHFFFAOYSA-N 222.288 1.002 0 40 BDAB CSCC(=O)NCCc1ccccn1 41295619 NGNLYOAFBCYOKU-UHFFFAOYSA-N 210.302 1.103 0 40 BDAB CC(=O)OCC(=O)c1cc(C)cc(F)c1 382703202 QIKVLSOSFWTIOD-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB Cc1ncnc(N2CCSCC2)c1C 390830875 OARVMRLTBRUEMF-UHFFFAOYSA-N 209.318 1.647 0 40 BDAB Nc1ccc(-n2ccc(C(=O)O)n2)c(Cl)c1 575441365 HCQGCMOJGUCNJG-UHFFFAOYSA-N 237.646 1.806 0 40 BDAB CN1Cc2ccnn2[C@@H](CCN2CCCC2)C1 585112994 ZOVOAWKHNZSQPQ-ZDUSSCGKSA-N 234.347 1.356 0 40 BDAB Fc1ccc(C[C@@H]2CNCCOC2)cc1 71511548 YXLGMDDSFNQHNR-LLVKDONJSA-N 209.264 1.604 0 40 BDAB CC[C@@H]1C(=O)NCCCN1C[C@@H]1CCSC1 898546123 PRKQJHIXWKCLKX-WDEREUQCSA-N 242.388 1.340 0 40 BDAB CCOC(=O)C(=O)c1c[nH]c2cccc(OC)c12 166402534 BWXZQMGZTJIGMK-UHFFFAOYSA-N 247.250 1.922 0 40 BDAB CC[C@](C)(NCc1ccc(F)cc1)C(N)=O 95415763 AHBHCVDAGYSXCI-LBPRGKRZSA-N 224.279 1.569 0 40 BDAB NNc1cccc(SC(F)(F)F)n1 95918419 INOWFWFLFMURBT-UHFFFAOYSA-N 209.196 1.979 0 40 BDAB O=C(O[C@H]1CC[C@@H]2CO[C@@H]1O2)c1ccccc1 100020541 KOPDAWYQWUDPQJ-NTZNESFSSA-N 234.251 1.747 0 40 BDAB COC[C@@H](C)C(=O)N[C@H](CO)c1ccccc1 97232949 VOVOYSMLCQYPEP-ZYHUDNBSSA-N 237.299 1.119 0 40 BDAB O=C(NCC1CC1)[C@H]1COc2ccccc2O1 22971838 UKZSMXQVVOTPEC-GFCCVEGCSA-N 233.267 1.353 0 40 BDAB CC[C@H](C)NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351960 BABKZHVRTFWOCI-YLZYEPSMSA-N 237.299 1.099 0 40 BDAB O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)S 5376948 PDSKMLNYBSZYBN-JRTVQGFMSA-N 200.259 1.190 0 40 BDAB NCc1nc(-c2nc(C(=O)O)cs2)cs1 204154436 VUWHTCLHZCEADK-UHFFFAOYSA-N 241.297 1.424 0 40 BDAB CC/C=C(/C)C1(CC)C(=O)NC(=O)NC1=O 5447609 RAFOHKSPUDGZPR-SREVYHEPSA-N 224.260 1.105 0 40 BDAB in-vitro Cc1cc2c(OCC3CC3)nccn2n1 585651506 DMLGYHJSYOOMED-UHFFFAOYSA-N 203.245 1.827 0 40 BDAB C[C@H](O)CNc1ccc(Br)cn1 35606746 VXOMVBNGGWBEKZ-LURJTMIESA-N 231.093 1.637 0 40 BDAB COCCNC(=O)c1cc(OC)cc(OC)c1 3093798 BVTOUGODXLGNDN-UHFFFAOYSA-N 239.271 1.080 0 40 BDAB O=C(NC[C@H]1COc2ccccc2O1)C1CCC1 13011544 ORUSRLUWINEDSJ-NSHDSACASA-N 247.294 1.743 0 40 BDAB CCOc1cccc2cc(C(=O)NC)c(=O)oc12 4770685 LIOHDVSEBSMJCP-UHFFFAOYSA-N 247.250 1.551 0 40 BDAB CN(Cc1ccc(F)cc1)[C@@H]1CC[C@H]1O 585298584 XPWICXLIUOKRRW-VXGBXAGGSA-N 209.264 1.781 0 40 BDAB OCc1noc2c1C[C@H](NCc1ccco1)CC2 2055730270 STYDIONHJTUAOW-SECBINFHSA-N 248.282 1.407 0 40 BDAB CCOC(=O)[C@@]12C[C@H]1C1(CCCCC1)OC2=O 100244199 WMCJKLQNQFITGI-TVQRCGJNSA-N 238.283 1.816 0 40 BDAB Cc1n[nH]c(=S)n1CCCN(C)C 20590353 ZKLDLBJKAWRZBU-UHFFFAOYSA-N 200.311 1.201 0 40 BDAB in-vitro CO[C@@H]1CN[C@@H](c2nc(-c3cccnc3)c[nH]2)C1 40637904 YSCCZNNXGFUKFS-WDEREUQCSA-N 244.298 1.521 0 40 BDAB in-vitro O=C(O)CN(Cc1ccccc1)C[C@H]1CCCO1 32104359 AAZKBDODICGIGJ-CYBMUJFWSA-N 249.310 1.752 0 40 BDAB CC(=O)N1CCO[C@@H](c2ccccc2F)C1 41171593 DYKUTWMBQLGTRQ-GFCCVEGCSA-N 223.247 1.746 0 40 BDAB NC[C@@H](c1ccsc1)N1CCOCC1 22172317 BAADONCRQFJDEU-JTQLQIEISA-N 212.318 1.080 0 40 BDAB CC(C)=CC(=O)N[C@@H](C)Cn1cccn1 42501446 FXGMSUSIQWNHNV-JTQLQIEISA-N 207.277 1.354 0 40 BDAB CCCN(CCC)S(=O)(=O)NCC1CC1 84755188 OFCDUMPOHUKXHU-UHFFFAOYSA-N 234.365 1.353 0 40 BDAB O=C(CCn1cccn1)NCC1CCCC1 47637945 HOAVCLJAGPCCOH-UHFFFAOYSA-N 221.304 1.580 0 40 BDAB CN1CCC[C@@](O)(C(=O)c2ccccc2)C1 1563466 HRNDMRGKNJWGIL-ZDUSSCGKSA-N 219.284 1.326 0 40 BDAB COc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2 1320740 NLTRXLHETBIOJL-UHFFFAOYSA-N 225.207 1.448 0 40 BDAB CC(=O)NC[C@H]1C[C@H](NC(C)=O)CC(C)(C)C1 6317893 KUNBHISKOQAFAA-RYUDHWBXSA-N 240.347 1.454 0 40 BDAB N[C@@H](CSCc1ccccc1)P(=O)(O)O 6575165 DKFHOEAITNSIMX-SECBINFHSA-N 247.256 1.382 0 40 BDAB O=C(OC[C@H]1CCCO1)c1ccc2cn[nH]c2c1 25789550 AYMDZTJLKJYMEY-LLVKDONJSA-N 246.266 1.899 0 40 BDAB CCNC(=O)c1ccc(CN2CCOCC2)cc1 26067867 JHBKZYCHYNMALI-UHFFFAOYSA-N 248.326 1.269 0 40 BDAB CNCC1(c2ccccc2)CCOCC1 26340368 OHCOJCIAAGLEHJ-UHFFFAOYSA-N 205.301 1.954 0 40 BDAB in-vitro Cn1c(C(N)=O)cc2c(Cl)cccc21 8417210 MEFUSKJVLYJTCP-UHFFFAOYSA-N 208.648 1.931 0 40 BDAB CC(C)CNc1ncc([C@H](N)CC(=O)O)cn1 8730915 JUUUYADHRFFFHY-SECBINFHSA-N 238.291 1.019 0 40 BDAB O=C(O)CN1C(=O)CCCc2sccc21 58037986 PQINLZINZTWBEJ-UHFFFAOYSA-N 225.269 1.502 0 40 BDAB in-vitro CC[C@@](C)(O)CNC(=O)Nc1ccccc1 58179043 BKHDIDAFFVQDKK-GFCCVEGCSA-N 222.288 1.969 0 40 BDAB COC(=O)[C@@H](C)N1CCO[C@H](c2ccccc2)C1 58160887 LDFDMGQUFINZQD-YPMHNXCESA-N 249.310 1.621 0 40 BDAB O=C(NCC1CCCC1)NC[C@@H]1CCC[C@H]1O 72304773 MWDZYYSQWXOADK-NWDGAFQWSA-N 240.347 1.637 0 40 BDAB Cc1occc1C(=O)NCC(C)(C)C(=O)O 97228543 MSUSOBTYKDTJGJ-UHFFFAOYSA-N 225.244 1.429 0 40 BDAB CSc1nc2[nH]c(=S)[nH]c2c(=O)n1C 100683369 SJNFWJGEXKAYJO-UHFFFAOYSA-N 228.302 1.041 0 40 BDAB COCCN1CCC[C@@H](N2CCCC2)C1 59386462 LYVXELGWMRBECD-GFCCVEGCSA-N 212.337 1.193 0 40 BDAB CC(C)c1noc(CN2C[C@@H](C)OC[C@H]2C)n1 45786129 SYECEGCJVXSSBB-NXEZZACHSA-N 239.319 1.802 0 40 BDAB NC(=O)c1cccc(CNC(=O)C2CCC2)c1 29141144 QGPHNSFVPLZSPP-UHFFFAOYSA-N 232.283 1.202 0 40 BDAB Cc1ccc(C)c(S(=O)(=O)N(C)C)c1 11613796 LLGUBNPYANMOBH-UHFFFAOYSA-N 213.302 1.554 0 40 BDAB CN[C@H](C(=O)O)c1cc(F)ccc1F 37180373 CKSBJYFSKSPAMJ-QMMMGPOBSA-N 201.172 1.310 0 40 BDAB biogenic,in-vitro O=C(N[C@H]1CCN2CCCC[C@H]12)c1cccnc1 46998416 YKHUYYKHWVFIQV-QWHCGFSZSA-N 245.326 1.438 0 40 BDAB O=C(c1ccccc1)N1C[C@@H]2C[C@@H]1CO2 100014134 MSUKDGMHGXXZRV-MNOVXSKESA-N 203.241 1.300 0 40 BDAB CN(C)C(=O)CCn1c(=O)oc2ccccc21 48355656 AYHKMBZDHWWHPB-UHFFFAOYSA-N 234.255 1.073 0 40 BDAB CCN1C(=O)C[C@@H](Nc2ccc(C)cc2C)C1=O 9119151 WTPRAYDWNCSGJC-GFCCVEGCSA-N 246.310 1.863 0 40 BDAB N[C@@H]1CCC[C@@H]1C(=O)N(CC1CC1)CC1CC1 85375928 OMROCZVTPZWVMR-QWHCGFSZSA-N 236.359 1.762 0 40 BDAB CCOC(=O)CCNC(=O)NCc1ccco1 13328391 MWWHLHMUYBLADQ-UHFFFAOYSA-N 240.259 1.032 0 40 BDAB COc1ccc2nc3n(c2c1)CCCN3 5285677 PYSFPJJJYJZNEL-UHFFFAOYSA-N 203.245 1.861 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CSCCN2)C1 306145802 QPGUYHACBDJHJP-UHFFFAOYSA-N 244.360 1.312 0 40 BDAB CCn1c(=O)c2ccccc2n2c(S)nnc12 6649942 KRGHJDLASPDNFI-UHFFFAOYSA-N 246.295 1.353 0 40 BDAB O=C(Cc1ccc(Cl)cc1)Nn1cnnc1 4722010 BYZANZAGUGYFBC-UHFFFAOYSA-N 236.662 1.244 0 40 BDAB CC(=O)N1CCO[C@@H](c2cccc(F)c2)C1 66695179 PHSFLTBADXPXHF-GFCCVEGCSA-N 223.247 1.746 0 40 BDAB O=C(O)CCNC(=O)N1CCc2ccccc2C1 19980283 RRDCSSJPQZOUPP-UHFFFAOYSA-N 248.282 1.229 0 40 BDAB in-vitro Cc1ccc(C(=O)CN)cc1Br 82541008 CMNRBPBFZSZZMO-UHFFFAOYSA-N 228.089 1.899 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C(CCO)[C@@H]2C1 307398220 SSIJALKTEBLKKA-UWVGGRQHSA-N 227.304 1.482 0 40 BDAB Cc1nc(CSc2cn[nH]n2)cs1 97012119 UCQMAGUTWKSGDO-UHFFFAOYSA-N 212.303 1.862 0 40 BDAB CC(C)=C(NC(=O)c1ccccc1)C(=O)O 507562 JOPORVSSFJWMSB-UHFFFAOYSA-N 219.240 1.795 0 40 BDAB biogenic NC(=S)c1scc2c1OCCO2 536957210 DRATVQIGCSGVRC-UHFFFAOYSA-N 201.272 1.154 0 40 BDAB OCCNC[C@@H]1CCCN1Cc1ccccc1 79393472 ZFHGOCAUXHDIIY-AWEZNQCLSA-N 234.343 1.233 0 40 BDAB Cc1cc(N2CCOCC2)ncc1[C@H]1CCCN1 72219383 MLFDFNWRTIBYCJ-CYBMUJFWSA-N 247.342 1.651 0 40 BDAB CC1CN(C(=O)c2cc(-c3ccoc3)[nH]n2)C1 558716960 RLUMCTYRMNRFLY-UHFFFAOYSA-N 231.255 1.762 0 40 BDAB CCOCCO[C@@H]1CN[C@H](C(C)C)C1 217862260 YDWZNYYNSUAFFI-QWRGUYRKSA-N 201.310 1.426 0 40 BDAB COc1cnn([C@@H]2CCCCO2)c(=O)c1Cl 39077375 GLUSLLVUVQEDNZ-QMMMGPOBSA-N 244.678 1.604 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1cccnc1 36771594 NKUXETZYAQSAGR-NSHDSACASA-N 221.304 1.023 0 40 BDAB CCC[C@@H](N)CN1CCN(c2ccccc2)CC1 36873527 DGMHJCNMJBCORC-CQSZACIVSA-N 247.386 1.936 0 40 BDAB CN1CCOC[C@H]1c1nc(-c2ccncc2)c[nH]1 77262309 YTJSFYFXNKRVHO-LBPRGKRZSA-N 244.298 1.475 0 40 BDAB biogenic,in-vitro CCOC(=O)[C@@H](N)[C@H](C(C)C)N1CCCCC1 72210530 GIYCRJHTIHENPE-RYUDHWBXSA-N 242.363 1.387 0 40 BDAB CCOC(=O)C[C@](C)(CC)N1CCOCC1 70823418 IUIDCNTZSRUDFW-LBPRGKRZSA-N 229.320 1.441 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](N)C2)ccc1F 63058170 QTVQYBMPRIFOET-JTQLQIEISA-N 222.263 1.307 0 40 BDAB Cc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 41217061 LUFKHUSRYFHILF-SECBINFHSA-N 208.213 1.638 0 40 BDAB CC(=O)NC[C@@H]1COc2ccccc2C1 40464827 GALRNJORQOHGDY-SNVBAGLBSA-N 205.257 1.374 0 40 BDAB O=C([C@H]1CCCS1)N1CCc2[nH]ncc2C1 84338787 YKSMCBPXZOLRSI-SNVBAGLBSA-N 237.328 1.190 0 40 BDAB CCNC(=O)c1ccc(NCC)c(N)c1 133120932 RZJCHCBUCNUWFO-UHFFFAOYSA-N 207.277 1.450 0 40 BDAB O=C1CNc2ncnc(NCc3ccco3)c2N1 41121622 PRQVEGCEUOZSDN-UHFFFAOYSA-N 245.242 1.046 0 40 BDAB Cc1ccc(C[C@@]2(O)CCNC[C@H]2C)cc1 229560763 NBGOQEMKYYLYEP-OCCSQVGLSA-N 219.328 1.898 0 40 BDAB COc1ccc(C(N)=O)cc1COC(C)C 224420959 CJLDYILTIWUGIS-UHFFFAOYSA-N 223.272 1.719 0 40 BDAB COCc1nc(-c2ccccc2)cc(=O)[nH]1 49672145 RVMDKUULFLXCRF-UHFFFAOYSA-N 216.240 1.583 0 40 BDAB CCc1nc(Cl)c(C)c(N2CC[C@@H](O)C2)n1 80788125 WUHAFYVKJMOQEH-MRVPVSSYSA-N 241.722 1.572 0 40 BDAB CCOC(=O)c1c(C=O)cnn1C(C)C 225736679 CFVYXNQZERMXPY-UHFFFAOYSA-N 210.233 1.453 0 40 BDAB COC[C@H]1CC2(CCNCC2)CN1CC1CC1 96220371 JJJFSFGQFRGEPL-CYBMUJFWSA-N 238.375 1.487 0 40 BDAB COC[C@H]1CN(C2CCC2)Cc2cncn2C1 96206789 JOAKSVFAXPXOAP-NSHDSACASA-N 235.331 1.514 0 40 BDAB CO[C@H](C)CCOC(=O)c1cccn1C 96442878 OZVAGNFYXHDXLN-SECBINFHSA-N 211.261 1.607 0 40 BDAB CCS(=O)(=O)[C@H](C)C(=O)c1cccc(F)c1 96518016 ZDZOLDRNBQSTDQ-MRVPVSSYSA-N 244.287 1.832 0 40 BDAB O=C(Nc1n[nH]c(C2CCC2)n1)c1ccccn1 97376658 FKUMPMWABLEUDI-UHFFFAOYSA-N 243.270 1.720 0 40 BDAB C1CCc2c(nnn2[C@H]2CCCNC2)C1 96515849 QDPCCQMLZIIJJN-VIFPVBQESA-N 206.293 1.081 0 40 BDAB CCCN1CCN(C[C@H](N)CCSC)CC1 96523863 CEKYCLWLJSWZOC-GFCCVEGCSA-N 245.436 1.094 0 40 BDAB NC(=O)[C@H]1CCCN(c2nc3ccccc3o2)C1 22530574 WHLGUODOHSLOPQ-VIFPVBQESA-N 245.282 1.530 0 40 BDAB C[C@@H]1CCC[C@H](CN2CCCS2(=O)=O)C1 96005602 ODTOUNRZIDJXKP-MNOVXSKESA-N 231.361 1.848 0 40 BDAB COc1cc(C(=O)O)cc(C(F)(F)F)n1 95762040 KLQHNZRQGMJSRK-UHFFFAOYSA-N 221.134 1.807 0 40 BDAB CC(C)[C@H](N)c1n[nH]c([C@H]2CCCO2)n1 95534780 FBOLPPDWEIHMRR-SFYZADRCSA-N 210.281 1.312 0 40 BDAB Cc1cccc(CN2C[C@H]3CCN[C@H]3C2)c1 96081383 ZPFYSPGYMLEIPF-KGLIPLIRSA-N 216.328 1.789 0 40 BDAB COc1ccc(C2(CN3CC[C@@H](N)C3)CC2)cc1 96523478 CXSADOMALXXCDT-CYBMUJFWSA-N 246.354 1.760 0 40 BDAB C[C@@H](c1nccs1)N1CCC[C@@H](O)C1 95089043 JOPMEOYAIBKDPT-DTWKUNHWSA-N 212.318 1.661 0 40 BDAB Cc1ccccc1N1CC[C@H](OCCN)C1 96528319 VRDYJHRYOHEIGX-LBPRGKRZSA-N 220.316 1.549 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](CO)[C@H]1c1ccccc1 242548487 LNPABLZLDPMIGA-IJLUTSLNSA-N 240.324 1.196 0 40 BDAB O[C@H]1CCNCC[C@@H]1n1ccc2ccncc21 257270878 MVZYGBUYFYUENE-AAEUAGOBSA-N 231.299 1.322 0 40 BDAB CN1CC(=O)N[C@@H]1c1cccc2c1OC(C)(C)C2 265643924 KARMFCXJGYAARE-ZDUSSCGKSA-N 246.310 1.460 0 40 BDAB CC1(C)CN(CC2CC2)[C@@H]2COC[C@H]2O1 649912077 UOUHXOOPVZCWNV-GHMZBOCLSA-N 211.305 1.275 0 40 BDAB c1ccc([C@@H]2C[C@@H]2N2CCn3nncc3C2)cc1 653793611 YTMMQVXZIIJXDE-KBPBESRZSA-N 240.310 1.650 0 40 BDAB CCc1ccc(C(=O)CC[C@@H](N)C(=O)O)cc1 575410892 PSXIXSMYECPEJK-LLVKDONJSA-N 235.283 1.624 0 40 BDAB COC(=O)c1ncnc2scc(C)c12 953035771 XTPFFRXRMJEZEA-UHFFFAOYSA-N 208.242 1.786 0 40 BDAB Cc1nc(CN2CC[C@H]2C(F)F)[nH]c1C 895431863 RCEJGWAQADEOMP-QMMMGPOBSA-N 215.247 1.866 0 40 BDAB CNCCN(C)[C@H]1C[C@H]1c1ccccc1 886840144 URHFJBWMXBLWOE-STQMWFEESA-N 204.317 1.694 0 40 BDAB Cc1noc([C@H](C)Sc2ncn[nH]2)n1 43848858 YLAUNUPSJWTSJH-BYPYZUCNSA-N 211.250 1.349 0 40 BDAB COc1c(O)ccc(C=O)c1Br 48564418 YDONHJQIDPMMJG-UHFFFAOYSA-N 231.045 1.976 0 40 BDAB CCOCC(=O)Nc1nc2c(s1)COCC2 75441207 NFVZEQWIHOQEBK-UHFFFAOYSA-N 242.300 1.191 0 40 BDAB CC(=O)NC[C@@H](c1ccc(C)cc1)N(C)C 40615332 AYAKINYXWMFAMZ-ZDUSSCGKSA-N 220.316 1.734 0 40 BDAB O[C@@H]1COc2c(Br)cccc2C1 97062527 RWPMFKDQGCPGHX-ZETCQYMHSA-N 229.073 1.745 0 40 BDAB in-vitro C[C@H]1CCCC[C@H]1NCCN(C)S(C)(=O)=O 97163488 MYUBUYJMUYMNBT-WDEREUQCSA-N 248.392 1.046 0 40 BDAB CN(C)/C=C1/N=C(c2ccc(F)cc2)OC1=O 448200 UQBDJLSCEGJZNV-JXMROGBWSA-N 234.230 1.532 0 40 BDAB CC(C)(CO)n1cc(Br)cn1 116582977 QNKVONNYXJUSKP-UHFFFAOYSA-N 219.082 1.373 0 40 BDAB O=C1C=CC(=O)N1c1cc(F)cc(F)c1 16383416 IVDUQQYSLGDPER-UHFFFAOYSA-N 209.151 1.394 0 40 BDAB C[C@]1(c2c(F)cccc2F)NC(=O)NC1=O 22176251 WJVWKJADHBGWRG-SNVBAGLBSA-N 226.182 1.019 0 40 BDAB in-vitro C/C=C\CC1(C(C)C)C(=O)NC(=S)NC1=O 5080619 SRABXPYYLYHQEQ-PLNGDYQASA-N 240.328 1.126 0 40 BDAB O=Cc1cnc2cc(-c3ccccn3)nn2c1 1738810506 IYIXDUIUGHUVEY-UHFFFAOYSA-N 224.223 1.604 0 40 BDAB CC(C)NC(=S)Nc1ccc(C(N)=O)cc1 13798572 RECKICKSENZWKN-UHFFFAOYSA-N 237.328 1.480 0 40 BDAB Cc1cc2c(cc1C)CN(CC(=O)O)C2 5958199 COAZLZZIHNFJFX-UHFFFAOYSA-N 205.257 1.704 0 40 BDAB O=C(NCCCn1ccnc1)c1cccc(F)c1 5387457 HRLUVMKWVSMDCV-UHFFFAOYSA-N 247.273 1.842 0 40 BDAB CCCCCCNC(=O)c1ccc[nH]c1=O 12791322 FRQUTYPFWOWPQK-UHFFFAOYSA-N 222.288 1.685 0 40 BDAB Cn1ccc(NC(=O)c2ccc(F)cc2)n1 12933323 WTBGLVFNSFELIX-UHFFFAOYSA-N 219.219 1.812 0 40 BDAB O=c1[nH]c2cc(C(F)(F)F)cnc2nc1O 13766175 XGOZYDUFQQOSLB-UHFFFAOYSA-N 231.133 1.043 0 40 BDAB S=C(NCc1ccccc1)Nc1cnccn1 13784828 CHHLSCMEMXIUEA-UHFFFAOYSA-N 244.323 1.963 0 40 BDAB Cc1c(NC(=O)Nc2ccccc2)sn[n+]1C 16034436 OAEGMTMTCXYEGY-UHFFFAOYSA-O 249.319 1.920 0 40 BDAB OB(O)c1scc(-c2ccccc2)c1Cl 396161165 CJNLGBYQJFGZBA-UHFFFAOYSA-N 238.504 1.748 0 40 BDAB Cc1cnc([C@@H]2CCN(CC3CCOCC3)C2)[nH]1 205688971 CEXPBXADMNYXHQ-CYBMUJFWSA-N 249.358 1.934 0 40 BDAB CCn1cc(CNC(=O)c2ccccc2F)cn1 32611080 IDCVDIODLXWZSI-UHFFFAOYSA-N 247.273 1.972 0 40 BDAB CC(=O)N1CC[C@H](CN2CCCCC2)C1 95401956 ZXECZNPZHSPVHV-GFCCVEGCSA-N 210.321 1.341 0 40 BDAB C=CC(=O)Nc1ccc(C(=O)OCC)cc1 5650695 WPLURKJQMNROKG-UHFFFAOYSA-N 219.240 1.988 0 40 BDAB CCCN(C)C(=O)[C@@](C)(N)c1ccccc1 52881450 DVXZJYCSMRDNPE-ZDUSSCGKSA-N 220.316 1.729 0 40 BDAB CCc1c(C)nn(C2CCNCC2)c1C 41671584 ZBPFNRCDYIMVCD-UHFFFAOYSA-N 207.321 1.987 0 40 BDAB COC(=O)c1cc(N2CCNCC2)ccc1F 75928003 ILGPHQQLHYTMCI-UHFFFAOYSA-N 238.262 1.022 0 40 BDAB C[C@]1(c2ccc(F)c(Cl)c2)NC(=O)NC1=O 20078513 WVEPYQAJSBOLQH-SNVBAGLBSA-N 242.637 1.534 0 40 BDAB in-vitro O=C(CC1CCCCC1)NC1CCNCC1 20251793 RURIWCJAPPZGCZ-UHFFFAOYSA-N 224.348 1.825 0 40 BDAB in-vitro CCONC(=O)c1ccc2c(c1)CCO2 32795802 ZDXDOYFZBZXARY-UHFFFAOYSA-N 207.229 1.303 0 40 BDAB O=C(c1cc(Cl)ccc1F)N1CCOCC1 32768048 MOEIZARMLKKXJL-UHFFFAOYSA-N 243.665 1.952 0 40 BDAB CCCNC(=O)c1cnc2cc(C)nn2c1C 32900004 NHTFCFZUIJUIMB-UHFFFAOYSA-N 232.287 1.486 0 40 BDAB CCc1noc(COc2ccc(C(N)=O)cc2)n1 22750629 YXJUYVBWGXQGJZ-UHFFFAOYSA-N 247.254 1.310 0 40 BDAB Nc1nonc1-c1nc2ccccc2o1 206689 MPCPUUKKASTRPF-UHFFFAOYSA-N 202.173 1.460 0 40 BDAB O=C1CCNCCN1Cc1ccccc1 42784330 WTNTYWGHCZVCAT-UHFFFAOYSA-N 204.273 1.009 0 40 BDAB COC(=O)c1[nH]c2cc(F)ccc2c1N 12417697 DZXCSLHKEBHTAS-UHFFFAOYSA-N 208.192 1.676 0 40 BDAB Cc1ccc(NC(=O)[C@H](C)C(=O)O)cc1C 77331829 OYIRDFZJDZWMAF-VIFPVBQESA-N 221.256 1.963 0 40 BDAB CN(C)[C@]12CCCCCC[C@@H]1S(=O)(=O)C2 1869770 MFTJTAYYWXUIPR-QWRGUYRKSA-N 231.361 1.438 0 40 BDAB CC(=O)[C@H](CCN(C)C)c1ccccn1 2045661 PJADDLLSRBJPQK-NSHDSACASA-N 206.289 1.706 0 40 BDAB Cc1ccc(S(=O)(=O)CCO)c(C)c1 2511129 CWKWKFCROCHPBF-UHFFFAOYSA-N 214.286 1.069 0 40 BDAB CC[C@@H](CO)NC(=O)c1ccc(F)cc1F 35102546 ZEHIJDQNBLNIFE-QMMMGPOBSA-N 229.226 1.466 0 40 BDAB O=C(O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 35347687 CULSPULJHWRVMC-NSHDSACASA-N 249.266 1.294 0 40 BDAB CN(C)C(=O)Cn1cc(C=O)c2ccccc21 8702181 NVLGEERXSVUSRF-UHFFFAOYSA-N 230.267 1.542 0 40 BDAB CCOCCNCc1ccc(C(=O)O)o1 8729692 JWJKUSJSXUANKH-UHFFFAOYSA-N 213.233 1.104 0 40 BDAB COc1cc(Br)c(O)c(C(=O)O)c1 57339847 PKQPQKZZJDGCJL-UHFFFAOYSA-N 247.044 1.862 0 40 BDAB CCCNC(=O)CN1CCCC[C@@H]1CC 58014309 VVVGYHUDMNUBRF-NSHDSACASA-N 212.337 1.777 0 40 BDAB CC(=O)N1CCCN(Cc2cccs2)CC1 44872759 CGNLUUZBVCLLSS-UHFFFAOYSA-N 238.356 1.802 0 40 BDAB CCC(=O)OCc1cc(=O)oc2cc(O)ccc12 10745796 BGCKTJPZFOQQGX-UHFFFAOYSA-N 248.234 1.952 0 40 BDAB CCCCCC(=O)Nc1nnn(CCC)n1 2337604 VKETVWYHCFKHCL-UHFFFAOYSA-N 225.296 1.602 0 40 BDAB COC(=O)[C@H]1O[C@H]1c1cccc(OC)c1 59442365 ROUPNYQHQNBLDW-UWVGGRQHSA-N 208.213 1.308 0 40 BDAB CCOc1ccccc1Nc1cn[nH]c(=O)n1 11903601 XPUXEVFCLQBLGI-UHFFFAOYSA-N 232.243 1.307 0 40 BDAB O=C(O)c1cc(-c2ccncc2)ccn1 47214440 XTXTUUSBPVGPTE-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB C[C@H](CC1CC1)NC(=O)N[C@@](C)(CO)C1CC1 95966592 RQNICYWMEJQLLF-RNCFNFMXSA-N 240.347 1.635 0 40 BDAB NCCOCc1ccc(Br)cc1 28522041 VFASDQPFCVVABI-UHFFFAOYSA-N 230.105 1.924 0 40 BDAB C[C@]12CC(=O)N[C@H]1N=C(c1ccccc1O)C2 4108645 QUGAYZSPDUEXDT-OLZOCXBDSA-N 230.267 1.437 0 40 BDAB CC(C)CN(C(C)C)[C@@H]1CNCC[C@]1(C)O 300919541 UBSCCVCQHXEPTB-OLZOCXBDSA-N 228.380 1.466 0 40 BDAB CC[C@H](C)NC(=O)[C@H](C)Oc1cccc(N)c1 20388395 ULDURRSRXODVHM-UWVGGRQHSA-N 236.315 1.951 0 40 BDAB CCOc1nc(C)c(CC(=O)O)c(OCC)n1 4575296 FHNYGYRFWUNOGY-UHFFFAOYSA-N 240.259 1.210 0 40 BDAB COCCN1CC[C@H](O)[C@H]2CCCC[C@@H]21 4687083 AHGSGJBYLULRAA-SRVKXCTJSA-N 213.321 1.258 0 40 BDAB O=C(C1CCCCC1)N1CCC(O)CC1 19780630 ULBKFXJYEQQNLM-UHFFFAOYSA-N 211.305 1.550 0 40 BDAB CC1(C)CN(c2ccc3nnnn3n2)C1(C)C 95406493 AJAZAVDYCUEWPT-UHFFFAOYSA-N 232.291 1.144 0 40 BDAB CCOc1ncccc1-c1ccc[nH]c1=O 65405367 DZNTXPGTCASDNN-UHFFFAOYSA-N 216.240 1.836 0 40 BDAB COc1ccc([C@H]2[C@@H](CO)CCN2C)cc1 68593305 BNBDNQGLPMOONQ-YPMHNXCESA-N 221.300 1.680 0 40 BDAB in-vitro COc1ccc(COCCC(=O)O)cc1 19965600 GBHNOACOBCFCBY-UHFFFAOYSA-N 210.229 1.687 0 40 BDAB in-vitro COCCCOC(=O)C[C@@H](CN)CC(C)C 83862712 NVDXNWFRYXGIMX-NSHDSACASA-N 231.336 1.577 0 40 BDAB Cc1ccc(C(=O)NCCCCC(=O)O)cc1 70197870 AXYQWLZGESFIDJ-UHFFFAOYSA-N 235.283 1.980 0 40 BDAB Nc1ccc(O)c(-c2nn3cnnc3s2)c1 20136380 DBCYKRRYUDOTNI-UHFFFAOYSA-N 233.256 1.141 0 40 BDAB CC(C)N(C)C(=O)CN1CCCC[C@@H]1[C@@H](C)O 69737184 GPDBGZGOZCANGZ-VXGBXAGGSA-N 242.363 1.089 0 40 BDAB O=C(O)CCNC(=O)NC1CCCCC1 8754395 NSDHVSZEDZTXKH-UHFFFAOYSA-N 214.265 1.093 0 40 BDAB COc1ccccc1[C@@H]1CCCN1C(=O)CCN 83906196 QLQMFEKRLPHKNQ-LBPRGKRZSA-N 248.326 1.708 0 40 BDAB Cc1ccc(F)cc1C(=O)Nc1nncn1C 97143509 TWJJJLALEVNVEC-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB CCOCC(=O)N[C@H]1C[C@H](OCC)C12CCC2 76022195 DHIZYXMGHOXKIR-QWRGUYRKSA-N 241.331 1.487 0 40 BDAB Cc1ccc(OC[C@]2(O)CCCNC2)cc1C 405205300 WYONNXUXCYMGJF-AWEZNQCLSA-N 235.327 1.797 0 40 BDAB C[C@@H](NC(=O)Cc1ccccc1)c1cnn(C)c1 27919113 ICVDDBJTHOGYCC-LLVKDONJSA-N 243.310 1.840 0 40 BDAB Cn1ccc(CNCc2cc(F)cc(F)c2)n1 20349086 QCFQCIWVZRSRSX-UHFFFAOYSA-N 237.253 1.988 0 40 BDAB CC(=O)c1nn(-c2ccc(Cl)cc2)nc1N 68755772 CYTHARBADWOZQR-UHFFFAOYSA-N 236.662 1.706 0 40 BDAB COc1c(F)cc(C[C@H](N)C(=O)O)cc1Cl 38529563 POETWVKOXXZPHO-QMMMGPOBSA-N 247.653 1.442 0 40 BDAB CC[C@H](CO)N[C@@H]1CCc2ccccc2C1 34994755 AJXNCCRPVSQURY-ZIAGYGMSSA-N 219.328 1.904 0 40 BDAB COC(=O)c1c(C)cc(OC)cc1OC 2149958 QCEODMDPMRZZDI-UHFFFAOYSA-N 210.229 1.799 0 40 BDAB biogenic O=[N+]([O-])Nc1ccncc1Br 79058026 PBBQXXLWKPMGBY-UHFFFAOYSA-N 218.010 1.448 0 40 BDAB CN[C@@H](C(N)=O)c1ccccc1Br 37869980 PKWGAQZXXDIBIS-MRVPVSSYSA-N 243.104 1.195 0 40 BDAB CC[C@@](C)([C@H](CN)CO)N1CCCCC1 72210360 ILZQINXJZRKOEF-NEPJUHHUSA-N 214.353 1.208 0 40 BDAB O[C@H]1C[C@@H](C(F)F)Cc2ncncc21 217648428 NNJXXNSFHZCGDR-XNCJUZBTSA-N 200.188 1.338 0 40 BDAB N=C1CCC[C@H]1C(=S)SCCC(N)=O 31760745 WMCNHHLCIWNSMC-ZCFIWIBFSA-N 230.358 1.742 0 40 BDAB in-vitro Cc1nc(N2CCOCC2)ccc1[C@@H]1CCCN1 72219607 ZHNBGLXBAROUFO-ZDUSSCGKSA-N 247.342 1.651 0 40 BDAB COC(=O)C[C@H](C)NC(=O)/C=C/c1ccncc1 74051673 IGDMJAHLABUYDP-FSIBCCDJSA-N 248.282 1.163 0 40 BDAB Cc1ccnc([C@@H]2CCCN2c2ncccn2)n1 72357251 KBWXRDVTBUZLMN-NSHDSACASA-N 241.298 1.917 0 40 BDAB CCOc1cc(N)cc2sc(N)nc12 73638447 BOHICKKCCGTQCQ-UHFFFAOYSA-N 209.274 1.859 0 40 BDAB O[C@@H]1C[C@H](C(F)F)Cc2nc(S)ncc21 217649381 BFLPKFDVPPDYNR-CLZZGJSISA-N 232.255 1.626 0 40 BDAB Cc1ccccc1[C@@](C)(CN)N1CCOCC1 70453400 VTGCZDKMZMQGAC-CQSZACIVSA-N 234.343 1.501 0 40 BDAB COC(=O)c1conc1[C@H](O)c1ccccc1 504242594 XQVBQLAPSFEJBQ-LLVKDONJSA-N 233.223 1.543 0 40 BDAB COC(=O)c1ccc(CNC(=O)CC(C)C)o1 227154150 BFNSBPQNEUMPBI-UHFFFAOYSA-N 239.271 1.729 0 40 BDAB C[C@H](NC(=O)NCC(F)F)c1ccncc1F 225758629 GPHCPWRGFOFOCF-LURJTMIESA-N 247.220 1.846 0 40 BDAB Cn1c(OC[C@@H]2CCCNC2)nc2ccccc21 43220331 TVTPDPDTFMIXFI-LLVKDONJSA-N 245.326 1.952 0 40 BDAB O=C(OC[C@@H]1CCCNC1)C1CCCC1 42769343 RXAGCAYKSKXETD-SNVBAGLBSA-N 211.305 1.719 0 40 BDAB CCCCC(=O)NCc1ccc(C(N)=O)o1 81013417 HTLNMDMQYAURID-UHFFFAOYSA-N 224.260 1.185 0 40 BDAB COC(=O)[C@H]1CCCN1c1cccc(C=O)c1 199543476 NOEWACMZZDJCKN-GFCCVEGCSA-N 233.267 1.641 0 40 BDAB CS(=O)(=O)c1cccc(C2(CN)CC2)c1 82360567 ZSXBZFZCANTINL-UHFFFAOYSA-N 225.313 1.080 0 40 BDAB Cc1cc(C(=O)N2CCn3cccc3[C@@H]2C)[nH]n1 48622004 RTROBFYJAFKIQB-JTQLQIEISA-N 244.298 1.737 0 40 BDAB COC(=O)[C@@H]1C[C@@H](C)Nc2c1cnn2C(C)C 225812933 DFKHNFQOKJMYOH-RKDXNWHRSA-N 237.303 1.925 0 40 BDAB C[C@H]1CC(=O)N(CCc2cccs2)C1=O 195572924 KATHVMJNINQBMM-QMMMGPOBSA-N 223.297 1.686 0 40 BDAB COc1c(Br)cccc1C(N)=O 95930646 OTBLXJXQCXWEFG-UHFFFAOYSA-N 230.061 1.557 0 40 BDAB OCC[C@@H]1CNCc2cc(Cl)ccc21 95891403 BWJGRUSVADYUNO-MRVPVSSYSA-N 211.692 1.909 0 40 BDAB Cc1ccc(C(=O)N[C@](C)(C(N)=O)C(C)C)nc1 98175397 PUBGBEXJGHWVEL-ZDUSSCGKSA-N 249.314 1.020 0 40 BDAB CNS(=O)(=O)c1cnc2ccsc2c1 95409400 UGVDSMUXNDUVTF-UHFFFAOYSA-N 228.298 1.204 0 40 BDAB CCN1CCN(Cc2cccc(C=O)c2)CC1 95738616 BCHRODHTLNMHEJ-UHFFFAOYSA-N 232.327 1.637 0 40 BDAB CCc1nc(CN(C)[C@H](C)C2CCC2)n[nH]1 97096437 BFHDLEVXFAAQMB-SECBINFHSA-N 222.336 1.988 0 40 BDAB N[C@H]1CCCc2c1ccc(=O)n2CC1CC1 96510621 MFVZJOSTTMZRIB-NSHDSACASA-N 218.300 1.594 0 40 BDAB CCN(Cc1cn(CC)nc1C)C[C@H](C)N 96523899 ZMGIJVHYNRRDHE-JTQLQIEISA-N 224.352 1.381 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](CN)[C@H]1c1ccccc1 242548898 MAIWNDTZASVJOM-IJLUTSLNSA-N 239.340 1.162 0 40 BDAB COC(=O)[C@H]1CN(C)C[C@H]1c1ccccc1OC 242701412 WDEWEEAIKZZIRC-RYUDHWBXSA-N 249.310 1.513 0 40 BDAB COc1ccccc1[C@@H]1CN(C)C[C@H]1CO 242648366 QUNRHFORAMKQMF-CMPLNLGQSA-N 221.300 1.333 0 40 BDAB c1cn(-c2ccc(C[C@H]3CCNC3)cn2)cn1 257268164 MKMMOANZWPIPLY-GFCCVEGCSA-N 228.299 1.419 0 40 BDAB N[C@@H]1CCCc2c1ccc(=O)n2C(F)F 252479632 BJAPXXAVJUFPFY-SSDOTTSWSA-N 214.215 1.580 0 40 BDAB COC(=O)c1cc2ccnc-2[nH]c1Cl 575441047 PBWZTIMPZYFLJA-UHFFFAOYSA-N 210.620 1.955 0 40 BDAB O=Cc1c(Br)cnn1CCF 685936096 DXFAXZLZTQERLO-UHFFFAOYSA-N 221.029 1.428 0 40 BDAB CCOC(=O)[C@H](C)[S@@](=O)c1ccc(F)cc1 43639000 XPDILEKIODCYFR-PWJLMRLQSA-N 244.287 1.885 0 40 BDAB Cc1nnc(CN[C@@H]2CC(C)(C)OC2(C)C)o1 132635789 SYZXLFQIDUVGDM-SECBINFHSA-N 239.319 1.814 0 40 BDAB CO[C@H](C)C(=O)Nc1cccc(-c2nc[nH]n2)c1 74143318 BXEKAXVZJZWROO-MRVPVSSYSA-N 246.270 1.445 0 40 BDAB O=S(=O)(NC1CCCC1)NC1CCCC1 62063958 PSAXORAJZYKHED-UHFFFAOYSA-N 232.349 1.296 0 40 BDAB CN(CCn1cncn1)Cc1cccs1 89346544 JOKURHIMVHCVLU-UHFFFAOYSA-N 222.317 1.472 0 40 BDAB COCCCCCSc1nnc(N)n1C 96428843 DNRZHFYWEPXBOH-UHFFFAOYSA-N 230.337 1.306 0 40 BDAB OC1(Cn2cnc3ccccc32)CCC1 336327993 WUQAKDYINBTYHB-UHFFFAOYSA-N 202.257 1.951 0 40 BDAB CC12[C@H](C(=O)O)C1(c1ccccc1)[C@@H]2C(=O)O 5048610 BXHRTRVZIKDPAV-RFZWMSCOSA-N 232.235 1.360 0 40 BDAB O=C1CCC[C@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 5816968 ZSBXGIUJOOQZMP-XFMPKHEZSA-N 248.370 1.872 0 40 BDAB C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S)o1 5954533 YXKPNCFZPSYTBZ-RXMQYKEDSA-N 245.304 1.944 0 40 BDAB COc1ccc(CNC(=O)/C(C)=C\C(=O)O)cc1 12362098 QCVIKTDSXGOLKU-CLFYSBASSA-N 249.266 1.342 0 40 BDAB COC(=O)C[C@H]1COCCN1Cc1ccccc1 16696999 NDALEGUOVNXIKT-ZDUSSCGKSA-N 249.310 1.451 0 40 BDAB COc1ccc([C@H](O)CCN)cc1OC 19674816 DMCQSQHOGOFFDM-SECBINFHSA-N 211.261 1.086 0 40 BDAB COCCNC1CCN(C(C)C)CC1 19881157 PQDAXWURZGJJTK-UHFFFAOYSA-N 200.326 1.095 0 40 BDAB Cc1ncc(CO)c(CNCC(C)C)c1O 163814101 DXTHPVTWOSIBQD-UHFFFAOYSA-N 224.304 1.334 0 40 BDAB Cc1cc(-c2nccnc2[C@@H]2CCCNC2)n[nH]1 205686624 IVVKYOURHXHQFR-SNVBAGLBSA-N 243.314 1.642 0 40 BDAB N[C@H](CS/C(Cl)=C/Cl)C(=O)O 1733662 PJIHCWJOTSJIPQ-OKGOMYSLSA-N 216.089 1.408 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H]2[C@H]1C(=O)O 250584275 DWQURXPFTPMSNN-VGMNWLOBSA-N 241.287 1.717 0 40 BDAB O=C(O)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1 20264712 NWJBXTJYBBVMPM-UHFFFAOYSA-N 234.186 1.274 0 40 BDAB C[C@H]1CCC[C@@H](N2CNC(=S)NC2)[C@@H]1C 19858566 MTYRAVRZCHGACG-IVZWLZJFSA-N 227.377 1.506 0 40 BDAB Cc1cccc(-n2nc(C)c(CCO)c2O)c1 10157362 ABVJEWZACLNDBP-UHFFFAOYSA-N 232.283 1.730 0 40 BDAB O=C1CN(c2ccc(Cl)c(Cl)c2)C=NN1 59606967 NFDRWAIXQYLWNG-UHFFFAOYSA-N 244.081 1.873 0 40 BDAB CCCN(CCc1ccccn1)S(C)(=O)=O 57924070 NMGKIZJLSJRCPC-UHFFFAOYSA-N 242.344 1.296 0 40 BDAB CCCCN(CC)C(=O)N1CCOCC1 2758727 WYLBEGFTCUGQGU-UHFFFAOYSA-N 214.309 1.561 0 40 BDAB COC(=O)c1cc(Br)c(C)cn1 83428803 OVHCOFRZUHVMIR-UHFFFAOYSA-N 230.061 1.939 0 40 BDAB CCc1cnc(N2CC[C@H](CF)C2)nc1 2086903789 DHROCCZJHWHWBA-SNVBAGLBSA-N 209.268 1.835 0 40 BDAB CC(C)c1nnc2sc(-c3cnccn3)nn12 8236253 ANGHUXGTOKSFLH-UHFFFAOYSA-N 246.299 1.766 0 40 BDAB CCONC(=O)COc1ccccc1OC 40489216 VDSBZRXINHBGTK-UHFFFAOYSA-N 225.244 1.142 0 40 BDAB COc1ccc(-c2cc(C(N)=O)on2)c(OC)c1 266270 RVWNARABSKVJST-UHFFFAOYSA-N 248.238 1.458 0 40 BDAB C[C@@H](Sc1nc2ccccc2[nH]1)C(N)=O 126765 VIBQLLJEOLYHMW-ZCFIWIBFSA-N 221.285 1.529 0 40 BDAB C[C@@H](CO)NC(=O)Nc1ccc(F)cc1Cl 40525849 MHJMNCQNEVBDBW-LURJTMIESA-N 246.669 1.981 0 40 BDAB Cc1ccc(C(=O)O[C@@H]2CCOC2=O)cc1O 32850513 WJGFXIRIELNQLY-SNVBAGLBSA-N 236.223 1.173 0 40 BDAB CN1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 32820126 KPIYWECGEFCZBM-GFCCVEGCSA-N 222.332 1.507 0 40 BDAB CCN(CC(N)=O)c1ccc(F)c(F)c1 53747281 MYBJTPOBYFFTJK-UHFFFAOYSA-N 214.215 1.276 0 40 BDAB CC[C@@H]1CN(Cc2ccccc2)CCN1 23363484 CTPKPBTULPZITK-CYBMUJFWSA-N 204.317 1.870 0 40 BDAB in-vitro CC(=O)OC[C@]1(C)NC(=O)c2ccccc2O1 1561090 HLMVRDAGHIKYNL-GFCCVEGCSA-N 235.239 1.088 0 40 BDAB CN1C(=O)CN2c3ccccc3C(C)(C)[C@@]12C 6240442 NHTSPEFXSZEHQA-AWEZNQCLSA-N 230.311 1.972 0 40 BDAB CC(C)n1cc2c(n1)[C@@H](C(=O)O)CCC2 107382635 PUIQNNHTBWAIAK-VIFPVBQESA-N 208.261 1.969 0 40 BDAB OC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]12 100133255 NMJRXNUMGKZPHG-CLLJXQQHSA-N 203.285 1.357 0 40 BDAB N[C@H](C(=O)N1CCCCC1)c1ccccc1 57214323 LBYPZAJJZOBPHA-LBPRGKRZSA-N 218.300 1.699 0 40 BDAB in-vitro O=C(NCC1CC1)[C@@H]1C[C@@H]1c1ccncc1 58223696 JCAASTUDBSCMBE-VXGBXAGGSA-N 216.284 1.711 0 40 BDAB COC(=O)C[C@H](CN)c1cccc(OC)c1 57515756 IPRUWHKJTNZXTO-SNVBAGLBSA-N 223.272 1.301 0 40 BDAB NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1 36532612 TVXJVIIHOHOSCY-UHFFFAOYSA-N 239.218 1.494 0 40 BDAB COC(=O)[C@H]1O[C@H]1c1ccccc1Cl 59442366 IZBKXYRRHQIBAQ-IUCAKERBSA-N 212.632 1.953 0 40 BDAB COc1cccc(NC(=O)COC(=O)C2CC2)c1 2626883 PDRDWPOEXKFXON-UHFFFAOYSA-N 249.266 1.587 0 40 BDAB CC(=O)CSc1nnnn1-c1ccc(C)cc1 3222003 WNMQQVXKLLLRCQ-UHFFFAOYSA-N 248.311 1.652 0 40 BDAB CC(C)c1nnc(SCC(=O)O)n1C1CC1 12739617 MMDXNPONOANBPR-UHFFFAOYSA-N 241.316 1.913 0 40 BDAB OCC/C(Br)=C(/O)Br 110257606 DEIVHQHTBZDDMK-ARJAWSKDSA-N 245.898 1.886 0 40 BDAB COC(=O)[C@@H](CN)Cc1ccc(Cl)cc1 95097691 DUZFSXMZMLULFP-SECBINFHSA-N 227.691 1.630 0 40 BDAB O=C1CCC(c2ccc3c(c2)OCCO3)=NN1 38885556 DDNPQMYGARBOJB-UHFFFAOYSA-N 232.239 1.072 0 40 BDAB CC(C)OC(=O)CNC(=O)c1ccsc1 63551646 MCANYTRZTDDDAZ-UHFFFAOYSA-N 227.285 1.430 0 40 BDAB CC(C)N(C)C(=O)c1cnc2n1C[C@@H](C)CC2 306137159 QNBNEXOREXHPKT-JTQLQIEISA-N 235.331 1.946 0 40 BDAB O=C(COCC(F)(F)F)N1CCCCCC1 65541343 YHQWDXXMGBVHOU-UHFFFAOYSA-N 239.237 1.968 0 40 BDAB Nc1ccc(C(=O)CCN2CCCC2)cc1 19775230 WZSPRVAXQIGTBL-UHFFFAOYSA-N 218.300 1.937 0 40 BDAB CCOC(=O)COc1ccc(C(=O)O)cc1 5598196 YGWOQHVFLNTQNZ-UHFFFAOYSA-N 224.212 1.327 0 40 BDAB Cn1ccc(NC(=O)COc2ccccc2)n1 14903631 VRFSWGLMUIKVRP-UHFFFAOYSA-N 231.255 1.438 0 40 BDAB FC(F)(F)[C@@H]1CNC[C@@H]1C(F)(F)F 71790831 FFXGRLTZDZQINO-ZXZARUISSA-N 207.117 1.947 0 40 BDAB in-vitro CCC[C@@]1(C)NC(=O)N(CCOCC)C1=O 95350394 UUHKCMGADRNFHM-LLVKDONJSA-N 228.292 1.134 0 40 BDAB COCCNC(=O)c1ccc(F)c(F)c1F 28210556 CGBJBRUAEVEWGL-UHFFFAOYSA-N 233.189 1.480 0 40 BDAB CCCc1noc(COc2nc(C)no2)n1 71886183 NQTAAFZZEZBERQ-UHFFFAOYSA-N 224.220 1.293 0 40 BDAB NC(=O)CSc1nnc(C2CC2)n1C1CC1 8039607 MKKVEDWTEYKPLV-UHFFFAOYSA-N 238.316 1.068 0 40 BDAB O=C(c1cccs1)N1CCN2CCC[C@H]2C1 27932098 JLRSHULKQRCCMH-JTQLQIEISA-N 236.340 1.668 0 40 BDAB O=C(/C=C/c1ccco1)NCC(=O)C1CC1 95458506 FUSOZZMSWNRFQK-AATRIKPKSA-N 219.240 1.388 0 40 BDAB Cc1nc(CN[C@@H]2CCCCC[C@H]2CO)no1 97101671 FCCQZOFVXRYNLS-WDEREUQCSA-N 239.319 1.409 0 40 BDAB COCCN(C)CCCNCc1cccnc1 97287854 JVPVVWQODSNYPR-UHFFFAOYSA-N 237.347 1.140 0 40 BDAB O[C@@H](C[C@@H]1COCCN1)c1cccs1 74941925 VVTOKYYKQAEMMG-BDAKNGLRSA-N 213.302 1.160 0 40 BDAB in-vitro CCCNC(=O)OC[C@H]1CCCCN1 86229841 BMDXNVIYLLCJLN-SECBINFHSA-N 200.282 1.265 0 40 BDAB CC(C)C[C@@H](CCO)CNC(=O)c1ccc[nH]1 89802472 NDSMPWWHBMASEU-LLVKDONJSA-N 238.331 1.789 0 40 BDAB Cc1c(N)cccc1C(=O)NCc1cccnc1 20005882 LYXFPDVWGLHRAD-UHFFFAOYSA-N 241.294 1.902 0 40 BDAB COC(=O)c1cccc(N2CCN[C@H](C)C2)c1 39952494 BTZCQJSKLLSXLC-SNVBAGLBSA-N 234.299 1.271 0 40 BDAB OC(COCCCF)COCCCF 72265683 UAZNIXCZIDAWGI-UHFFFAOYSA-N 212.236 1.100 0 40 BDAB COc1cccc2c1N(C)C[C@H](CN)C2 75068739 JSJXLVPKXPGNHH-VIFPVBQESA-N 206.289 1.262 0 40 BDAB COCCNc1ccc([C@H]2CCCN2C)nc1 72383415 FYBDHRLMVAMXKF-CYBMUJFWSA-N 235.331 1.907 0 40 BDAB CN(Cc1cccc(Cl)c1Cl)C(=O)CN 37798511 YRJHEYMJIIXGFH-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB O=C(O)[C@H]1CCCCN1c1cc(Cl)ncn1 72203531 XUUCQRCKQZVARS-SSDOTTSWSA-N 241.678 1.574 0 40 BDAB CN1C[C@@H](CO)[C@H](c2ccc3c(c2)OCO3)C1 217674065 SWAUYCLOTDOUDN-QWRGUYRKSA-N 235.283 1.053 0 40 BDAB Cc1nc(N(C)CC(=O)O)cc(-n2cccc2)n1 217510744 VKEQMVLFESNFNX-UHFFFAOYSA-N 246.270 1.097 0 40 BDAB Cc1c(N)c(-c2nnc3n2CCCCC3)nn1C 35655651 LEFPXKZJYRENKD-UHFFFAOYSA-N 246.318 1.296 0 40 BDAB CC(C)N1CCN(c2ccc([C@@H](C)O)cn2)CC1 72225610 OFVVRQQCGDDLAK-GFCCVEGCSA-N 249.358 1.665 0 40 BDAB Cc1ccc2[nH]c(=S)n(N)c(=O)c2c1 71289369 QXSYTOYVAIKJSO-UHFFFAOYSA-N 207.258 1.081 0 40 BDAB Clc1cccc(C[C@H]2CNCCN2)c1 71518087 FGMMWOBJNDJCIB-NSHDSACASA-N 210.708 1.444 0 40 BDAB Cc1cccc([C@H]2CCN[C@@H]2C(=O)O)c1 83985825 RWHQLPIVMHQXDY-MNOVXSKESA-N 205.257 1.525 0 40 BDAB NCc1ccc(C(=O)O)cc1Br 83357105 HFLFFRTWPLSPSN-UHFFFAOYSA-N 230.061 1.606 0 40 BDAB COc1ccc(C(=O)O)cc1Cn1cc(N)cn1 47474162 DNGGVCSCZOUOMK-UHFFFAOYSA-N 247.254 1.220 0 40 BDAB Nc1ccc([C@@H]2CNC(=O)C2)c(C(F)(F)F)n1 199781623 BYUODPLHYFBLDC-YFKPBYRVSA-N 245.204 1.286 0 40 BDAB CCOc1cccc(NC(=O)c2cc(N)n[nH]2)c1 80636201 GRBUONHMTOCNKQ-UHFFFAOYSA-N 246.270 1.643 0 40 BDAB COC(=O)C(=O)c1c[nH]c2ccc(C)cc12 143021298 RSQSZGCYWOFSOA-UHFFFAOYSA-N 217.224 1.832 0 40 BDAB Cc1nnc(C)n1N1C(=O)C(O)=C2CCCC=C21 95097252 JRHWECNHDPTKRN-UHFFFAOYSA-N 246.270 1.253 0 40 BDAB CCOC(=O)[C@H](C1CCCC1)S(C)(=O)=O 96526860 NROGMFWIACQSFN-VIFPVBQESA-N 234.317 1.153 0 40 BDAB O=C(c1ccoc1)N1CCC2(CC1)COC2 96051215 DEBOXBZSANBPLE-UHFFFAOYSA-N 221.256 1.532 0 40 BDAB Cc1cccc(C(=O)OCCCC(N)=O)c1 96447634 LXROMNWOQABYQM-UHFFFAOYSA-N 221.256 1.417 0 40 BDAB CC[C@@](Cl)([C@@H](O)C1CC1)S(=O)(=O)CC 96520796 RNKOAFDEVCYCIJ-IUCAKERBSA-N 240.752 1.537 0 40 BDAB CC(C)[C@H]1OCC[C@H]1CNC(=O)c1cccnc1 96454466 QSGKUFWPVOJHQY-WCQYABFASA-N 248.326 1.873 0 40 BDAB CO[C@@H]1C[C@H]2C[C@H]1CN2Cc1nccs1 247975759 WERNYECHAMQVET-IVZWLZJFSA-N 224.329 1.752 0 40 BDAB C1CC(CO[C@H]2CSC3(CNC3)C2)CCO1 247829327 HAYFLPPXXBKHPW-LLVKDONJSA-N 243.372 1.277 0 40 BDAB CCn1cc(CNc2c(C)cnn2C)cn1 256051054 HNMKHPCUKGWHGF-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CCn1ncc(CNCCCN(C)C)c1F 256051076 HPOXAARTSAGBMX-UHFFFAOYSA-N 228.315 1.083 0 40 BDAB COc1ccc(C(=O)COC(C)=O)c(C)c1 382676865 VMXRWYLFQVGFGV-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB CC(C)OCC(=O)Nc1nnc(C2CC2)n1C 585113299 BEABRWFAWGTMCR-UHFFFAOYSA-N 238.291 1.056 0 40 BDAB Cn1c(SCCC(C)(C)C)n[nH]c1=O 187113177 YGRMDQPKTXCGTM-UHFFFAOYSA-N 215.322 1.637 0 40 BDAB Cc1cc(N)c(N)cc1I 97442012 XKYNDFWABAABDC-UHFFFAOYSA-N 248.067 1.764 0 40 BDAB O=C(NCCc1ccco1)Nc1nncs1 43130862 ZWERKRDCTNAXDH-UHFFFAOYSA-N 238.272 1.495 0 40 BDAB O=C(O)c1cn(-c2ccccc2)nc1C(=O)O 348003 VTBVTVPRJWLQBA-UHFFFAOYSA-N 232.195 1.269 0 40 BDAB c1cnn(CCN2C[C@@H]3CCC[C@H]3C2)n1 1888844356 KONNSZDIKYBJIO-QWRGUYRKSA-N 206.293 1.010 0 40 BDAB O=S(=O)(c1ccc(F)cc1)[C@@H]1CCCNC1 34103790 OFKVKYJHTPNLOU-LLVKDONJSA-N 243.303 1.351 0 40 BDAB CN(Cc1ccccc1)C(=O)OCCO 1661281 CWVBMHPPBCSMRL-UHFFFAOYSA-N 209.245 1.247 0 40 BDAB C[C@@H]([C@@H]1CCCN1CCC(=O)O)n1cccn1 12398710 SBSMCCQSOITJKW-QWRGUYRKSA-N 237.303 1.383 0 40 BDAB COc1ccc(/C=C2\NC(=S)NC2=O)cc1 12410531 XNQUYEHNKGAJNI-TWGQIWQCSA-N 234.280 1.040 0 40 BDAB O=C(c1cc2ccccc2c(=O)[nH]1)N1CCCC1 12914179 JVHSQLGAGPPKAW-UHFFFAOYSA-N 242.278 1.764 0 40 BDAB CCc1cc(C(=O)NCCn2ccc(C)n2)on1 13996366 AVXFTFORFPBPIB-UHFFFAOYSA-N 248.286 1.172 0 40 BDAB O=c1[nH]nc(NCCCCO)c2ccccc12 17105746 BEBSSLQMCWOBGG-UHFFFAOYSA-N 233.271 1.108 0 40 BDAB CC[C@]1(C2CCCCC2)NC(=O)NC1=O 17300844 XWUCHSBACYLCKH-LLVKDONJSA-N 210.277 1.555 0 40 BDAB CNC(=O)C1(C)CCN(c2ccc(C)nn2)CC1 205688580 JIAQBIARNDDYDJ-UHFFFAOYSA-N 248.330 1.138 0 40 BDAB Clc1nccn2c(Br)nnc12 307525453 GCIVILJIVWOENV-UHFFFAOYSA-N 233.456 1.540 0 40 BDAB NCCNc1ncccc1C(F)(F)F 19478885 LSVXEUKUUNCRMO-UHFFFAOYSA-N 205.183 1.471 0 40 BDAB in-vitro COC(=O)[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 261087313 SZDVQRAEJGHKSV-MRVPVSSYSA-N 243.303 1.662 0 40 BDAB N[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)CC1 100809627 TXEBCWVHHRLNBX-TXEJJXNPSA-N 236.290 1.825 0 40 BDAB N[C@H](Cc1nccc2ccccc12)C(=O)O 6270108 ZWDBPBVURCBGEZ-SNVBAGLBSA-N 216.240 1.189 0 40 BDAB COC(=O)/C=C/Cn1c(=O)oc2ccccc21 12417264 XHIFFJODHVKIGG-QPJJXVBHSA-N 233.223 1.324 0 40 BDAB CN1CCC(COc2ncccn2)CC1 585651315 NDGMJHJCMCRYIQ-UHFFFAOYSA-N 207.277 1.197 0 40 BDAB O=C(NC[C@]1(O)C=CCCC1)c1ccoc1 606440645 KQFDPXUCXBUIHE-LBPRGKRZSA-N 221.256 1.481 0 40 BDAB O=C(NC1CCCCC1)c1cnn2ncccc12 77921096 LBRPRMHYXXNPSZ-UHFFFAOYSA-N 244.298 1.792 0 40 BDAB O=Nc1cc2c(cc1Cl)C(=O)NC2=O 40448523 FWUNGRVTWOTWEU-UHFFFAOYSA-N 210.576 1.622 0 40 BDAB Nc1ccc(C(=O)N2CCc3ccccc32)cn1 50201323 YNOCKPSWMDEZFG-UHFFFAOYSA-N 239.278 1.867 0 40 BDAB in-vitro O=C(O)c1cn(-c2ccc(Cl)cc2)nn1 20216575 OVGSNJOPTZYJNZ-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB O=C1[C@@H]2C[C@H]2C(=O)N1c1ccc2snnc2c1 100939485 IZCBVASMTAFHAO-RNFRBKRXSA-N 245.263 1.201 0 40 BDAB CC(=O)c1c[nH]c(C(=O)Nc2nncs2)c1 21215166 PELIHRGUWRPBGL-UHFFFAOYSA-N 236.256 1.321 0 40 BDAB CCOC(=O)c1c(C)cccc1OCC(N)=O 494100 GWVFMQUOLPMHIP-UHFFFAOYSA-N 237.255 1.036 0 40 BDAB CC(C)C(=O)N1CCN(c2ccccc2N)CC1 539106 ZMTQMFWVXZMCGU-UHFFFAOYSA-N 247.342 1.573 0 40 BDAB Cc1occc1C(=O)NCc1ccnn1C 23193618 TVOTVMYZTUKRMM-UHFFFAOYSA-N 219.244 1.252 0 40 BDAB CCCC(=O)NC[C@H](C(=O)O)c1ccccc1 61608589 XBJMSWXBFFHXQG-NSHDSACASA-N 235.283 1.771 0 40 BDAB CC(C)(C)C(=O)N1CSC[C@@H]1C(=O)O 19438195 QBOICUCFKNPNND-ZCFIWIBFSA-N 217.290 1.019 0 40 BDAB in-vitro CCc1n[nH]c(=O)n1Nc1ccccc1 96676 WHGZZMJNVIDLRI-UHFFFAOYSA-N 204.233 1.009 0 40 BDAB COC(=O)[C@@](C)(N)Cc1ccccc1F 34415625 YHBURHKYAUNNJE-NSHDSACASA-N 211.236 1.259 0 40 BDAB CCOC(=O)c1ccc(CCCN)cc1 1593042 BWPKYSTVHYGJAU-UHFFFAOYSA-N 207.273 1.755 0 40 BDAB CC(C)COC(=O)[C@H](O)c1ccccc1 1729716 UXPTXOYCOCXVQX-LLVKDONJSA-N 208.257 1.919 0 40 BDAB C[C@H](SCc1ccccc1)[C@@H](N)C(=O)O 1868715 LFDBFDNFEXIDJQ-WCBMZHEXSA-N 225.313 1.720 0 40 BDAB CCNc1ncnc2c1cnn2[C@@H]1CCCCO1 2045428 WDOJJFOXOFILPK-JTQLQIEISA-N 247.302 1.957 0 40 BDAB O=C1NCCCC[C@]1(O)c1ccccc1 26276253 OCIAAOQWPUUHNB-LBPRGKRZSA-N 205.257 1.174 0 40 BDAB in-vitro O=C(CCc1ccsc1)Nc1nc[nH]n1 26261698 ZTPRAWVKDRHIBQ-UHFFFAOYSA-N 222.273 1.438 0 40 BDAB COC[C@@H](C)NC(=O)NCc1cccs1 57769781 DIHITWQHLCEMAB-MRVPVSSYSA-N 228.317 1.582 0 40 BDAB O=C1OCCN1CCOc1cccc(F)c1F 57934122 KCXAARJHWHNPDT-UHFFFAOYSA-N 243.209 1.796 0 40 BDAB COc1cc2c(cc1OC)C[C@@H](CN)CC2 57952013 XXQCPGBIJXEIBW-VIFPVBQESA-N 221.300 1.767 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@@H]1C[C@@]1(C(=O)O)O2 103702407 LZRIKWBDKHKVBI-TVQRCGJNSA-N 232.235 1.667 0 40 BDAB O=C(O)[C@@H]1CCCN1C(=O)CCc1ccccc1 11890826 YQFFDJLZZJRSFG-LBPRGKRZSA-N 247.294 1.695 0 40 BDAB COc1cc(C(F)(F)F)nc(OC)c1N 47218607 DBDLJUJSWXLDNW-UHFFFAOYSA-N 222.166 1.700 0 40 BDAB Cc1ccccc1[C@@H](CC(=O)O)NC(N)=O 12998131 JAGHAYFBBUXGSX-SECBINFHSA-N 222.244 1.179 0 40 BDAB in-vitro CC1(C(=O)O)CCN(CC(F)(F)F)CC1 62844364 XAMAGLRZPOKEEJ-UHFFFAOYSA-N 225.210 1.735 0 40 BDAB O=C(O)CCc1ccc(Br)cn1 83326735 PAKHMTGQRAQFBH-UHFFFAOYSA-N 230.061 1.861 0 40 BDAB CN1CCC(N(C)CCCCCN)CC1 4226783 AFOAHCIXSKJHJN-UHFFFAOYSA-N 213.369 1.141 0 40 BDAB COc1cnc(SC(C)C)[nH]c1=O 6263091 UJUJABPHEIWJJO-UHFFFAOYSA-N 200.263 1.279 0 40 BDAB O=C(NCc1ccccc1)[C@H]1CCCO1 6228407 OHOVPVPUYCVARV-LLVKDONJSA-N 205.257 1.482 0 40 BDAB CCCSc1nnnn1Cc1ccco1 65501560 FWDIJCDEYSCVSS-UHFFFAOYSA-N 224.289 1.817 0 40 BDAB O=C(Nc1ccc(F)cc1F)N1CCOCC1 5713665 ZSQHUOYESWUTAZ-UHFFFAOYSA-N 242.225 1.829 0 40 BDAB Cc1cc(OCC(N)=O)nc(-c2ccccc2)n1 6922234 FIHXJJNMMULODE-UHFFFAOYSA-N 243.266 1.316 0 40 BDAB O=C(O)c1cccc(OCC(F)F)n1 84425330 CLGMATKWZACQSQ-UHFFFAOYSA-N 203.144 1.424 0 40 BDAB in-vitro C[C@H]1CC[C@@H](C(N)=O)CN1CCc1ccccc1 71897063 ROGFJQVUPABKGE-GXTWGEPZSA-N 246.354 1.815 0 40 BDAB Cc1cc(CSc2nc(C)cc(N)n2)on1 8528994 YHCSYGIEZCXFCN-UHFFFAOYSA-N 236.300 1.956 0 40 BDAB COCCN1CCN(C(C)C)C[C@H]1C 69920582 OXCIVCCEQYTAGD-LLVKDONJSA-N 200.326 1.047 0 40 BDAB Cc1cccc(C(=O)N[C@H]2CCCNC2)c1F 84945473 ZGFOCXPPTMDJCG-JTQLQIEISA-N 236.290 1.616 0 40 BDAB O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccs1 85006706 CGSRSBMPGZTZOV-JGVFFNPUSA-N 239.296 1.731 0 40 BDAB C[C@H](NC(=O)NNc1ccccn1)C1CC1 95949793 FKLJXZXFFCIYNN-QMMMGPOBSA-N 220.276 1.506 0 40 BDAB CCN(CCO)C(=O)NCC1CCCC1 75118096 OVZVQGSDPRRDST-UHFFFAOYSA-N 214.309 1.200 0 40 BDAB CCN(CCC(=O)O)c1ccccc1OC 20133809 VXPANEWVBUVODZ-UHFFFAOYSA-N 223.272 1.996 0 40 BDAB O[C@@H](COC[C@@H]1CC=CCC1)Cn1ccnc1 27332977 WLCNTRVFLVTYKG-CHWSQXEVSA-N 236.315 1.617 0 40 BDAB Oc1nnnn1-c1ccc(Cl)cc1Cl 34363588 NCNBNXIVQPYLJI-UHFFFAOYSA-N 231.042 1.675 0 40 BDAB Cc1nn(C)c(C)c1CN1C[C@H](C)[C@@H]1C 521394289 ZQMMMENRIXSWFQ-WPRPVWTQSA-N 207.321 1.877 0 40 BDAB Cc1ccccc1C(=O)N[C@](C)(C(N)=O)C(C)C 3850904 LFLKUZHUHWSEST-AWEZNQCLSA-N 248.326 1.625 0 40 BDAB biogenic Nc1nc(Cc2ccccc2)nc2[nH]cnc12 34852979 LHPVTMAMEMZFIJ-UHFFFAOYSA-N 225.255 1.526 0 40 BDAB NC(=O)c1c(F)cc(Br)cc1F 72284331 VYGSRKKGNFFTNB-UHFFFAOYSA-N 236.015 1.826 0 40 BDAB CN(Cc1ccccc1F)C(=O)[C@H]1CCCO1 32960778 DGLSFCLMDRCZAJ-GFCCVEGCSA-N 237.274 1.963 0 40 BDAB Cc1ccc(C(F)(F)F)c(C[C@@H](N)C(=O)O)c1 38530016 QLXKOHLMGPSUIS-SECBINFHSA-N 247.216 1.968 0 40 BDAB CC[C@H](C)OC(=O)N[C@@]1(C)CCS(=O)(=O)C1 40166677 QKPFMLAXPPDDCD-WPRPVWTQSA-N 249.332 1.088 0 40 BDAB NC1(c2nc([C@@H]3CCOC3)no2)CCCCC1 87804100 YLDMEIQHGIKFOY-SECBINFHSA-N 237.303 1.692 0 40 BDAB COc1cccc([C@@H]2OC(=O)C[C@@H]2C(=O)O)c1 85394578 NWRRCEUNHOEQGO-ONGXEEELSA-N 236.223 1.384 0 40 BDAB CN1CC[C@H]2COC(=O)N2c2ccccc2C1 225481994 XLFPWJUZPCNTQS-NSHDSACASA-N 232.283 1.847 0 40 BDAB biogenic,in-vitro Cn1cnc(C(=O)N2CCc3ccccc32)c1 178180807 KEGIUZSUTHIPRV-UHFFFAOYSA-N 227.267 1.623 0 40 BDAB Cc1nccn1CCNC(=O)c1ccsc1 49460686 WGSMTUPTHSYXKO-UHFFFAOYSA-N 235.312 1.683 0 40 BDAB CCc1cccc(NC(=O)N2C[C@@H]3C[C@]3(N)C2)c1 96054889 DCBHTHSBIBXWPO-FZMZJTMJSA-N 245.326 1.814 0 40 BDAB CCOC(=O)C(=O)Sc1ccccc1OC 95731082 NGTGQDHXDMYNCB-UHFFFAOYSA-N 240.280 1.877 0 40 BDAB O=C(O)c1c(Cl)c(C2CC2)nc2ccnn12 95098675 CMSBPCNBQLSGEC-UHFFFAOYSA-N 237.646 1.958 0 40 BDAB Cc1nc2c(c(N3CCC(N)CC3)n1)CCC2 96516886 YNPICGMSUYHYSZ-UHFFFAOYSA-N 232.331 1.201 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)C(C)(C)C 96519441 GPAZWYBPJBPCFN-SFYZADRCSA-N 208.323 1.217 0 40 BDAB CC[C@@H](C(=O)NC[C@H]1CO1)c1ccccc1 95097078 YKYRAHICBRTURJ-NWDGAFQWSA-N 219.284 1.695 0 40 BDAB Cc1nc(C)c(C)c(N2CC[C@H](C(=O)O)C2)n1 96516901 SRYWTTTVOULGIQ-JTQLQIEISA-N 235.287 1.313 0 40 BDAB Cc1ccn2ncc([C@H]3C[C@@H]3C(=O)O)c2c1 96509112 HRDUPTIIXSBRAP-IUCAKERBSA-N 216.240 1.831 0 40 BDAB COC(=O)[C@H]1COc2cc(OC)ccc2C1 90513712 DZDQMJYLWYDQAN-SECBINFHSA-N 222.240 1.419 0 40 BDAB Cc1cc(OCC(=O)O)cc2c1c(C)nn2C 95644174 RKQPYCAQRVPETH-UHFFFAOYSA-N 234.255 1.654 0 40 BDAB CC(C)(C)N1C(=O)[C@@H](N)[C@H]1c1ccccc1F 256050667 GBEPZEFDCBRQMQ-WDEREUQCSA-N 236.290 1.835 0 40 BDAB CNc1nc([C@@H]2CCNC2)c2sccn12 257278031 OAMIVFGPMCFYND-SSDOTTSWSA-N 222.317 1.514 0 40 BDAB CCn1nc(N)cc1CN1CCCCCC1 257980723 WUHXAETYHYERRA-UHFFFAOYSA-N 222.336 1.861 0 40 BDAB O=C(c1c[nH]cn1)N1Cc2ccccc2C1 253471999 HSKOICWLINZNDI-UHFFFAOYSA-N 213.240 1.566 0 40 BDAB O=C1COc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] 380476066 MPPJNPIHMKGRCX-UHFFFAOYSA-N 224.128 1.078 0 40 BDAB O=C(c1cncc(F)c1)N1C[C@H]2C[C@H]1CS2 575606435 HDKBOOZAIUJXKV-VHSXEESVSA-N 238.287 1.551 0 40 BDAB CC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 40817080 RDEYPCYCLFWNEE-LLVKDONJSA-N 248.330 1.688 0 40 BDAB COC(=O)c1n[nH]c2ccnc(Cl)c12 584619560 FFHILEPUOWPIST-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB O=C(NCC1CC1)c1cnc2ccccc2n1 27466715 YPEGXWYRXUQGOY-UHFFFAOYSA-N 227.267 1.770 0 40 BDAB N=C(N)NCCCCCc1ccccc1 69656025 NQLSJUAPMMPBMZ-UHFFFAOYSA-N 205.305 1.882 0 40 BDAB O=C(Cc1ccccc1F)N1CCSCC1 49214025 QFOGTFCIPJNZGF-UHFFFAOYSA-N 239.315 1.944 0 40 BDAB C[C@@]1(O)CC[C@H]1NC(=O)c1ccccc1F 1888843401 JLOXPKNCHBNMKC-ZYHUDNBSSA-N 223.247 1.469 0 40 BDAB C[C@@H]1CN(C(=S)NC2CCCC2)C[C@@H](C)O1 13828386 LMNVDVKUVUJRGO-NXEZZACHSA-N 242.388 1.913 0 40 BDAB CCCCc1c(O)nc(SC)oc1=O 16639503 DXJBDWOCWRXBON-UHFFFAOYSA-N 215.274 1.805 0 40 BDAB COC(=N)Cc1cc(OC)cc(OC)c1 16956252 CPLWZAQJIPCZPX-UHFFFAOYSA-N 209.245 1.870 0 40 BDAB Cc1cc(Nc2ccccn2)nc(C2CNC2)n1 205685519 WSZIXIDZQFHADR-UHFFFAOYSA-N 241.298 1.610 0 40 BDAB CCn1cnc(-c2ccc(OC)cc2)cc1=O 22605126 IBCKGFDVDGUSCZ-UHFFFAOYSA-N 230.267 1.939 0 40 BDAB O=C(COc1ccccc1Cl)N1CCC1 12974493 RMKXKUSXHVJCBV-UHFFFAOYSA-N 225.675 1.951 0 40 BDAB c1ccc(-n2cnnc2)c(N2CCCC2)c1 45958736 AARIVASPQVFACI-UHFFFAOYSA-N 214.272 1.868 0 40 BDAB COC(=O)[C@H](C)Oc1cccc2c(O)nccc12 584906162 CHHBCLDGWCSZMG-QMMMGPOBSA-N 247.250 1.881 0 40 BDAB Cc1nc(N)cc(Nc2cccc(C(=O)O)c2)n1 40162970 UUEWOYRXOCZQFF-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB O=C(O)C1CCN(C(=O)c2ccsc2)CC1 20281866 SWCSHNSONOITHQ-UHFFFAOYSA-N 239.296 1.685 0 40 BDAB CCC(=O)NC(=S)N1CCc2ccccc21 358860 KSAYTBIRPCVZDC-UHFFFAOYSA-N 234.324 1.860 0 40 BDAB CCOC(=O)c1cc(C)c(OC)cc1N 32911317 DHCQOODDCXZLKZ-UHFFFAOYSA-N 209.245 1.763 0 40 BDAB CCCn1nnc(NC(=O)c2ccc(C)cc2)n1 802396 BWVYWZFTCPNQTQ-UHFFFAOYSA-N 245.286 1.644 0 40 BDAB CN(c1nc(N)nc(Cl)n1)C1CCCCC1 42783607 FJEVNOXMIYMDEF-UHFFFAOYSA-N 241.726 1.876 0 40 BDAB COC(=O)N(C)CC(=O)N1C[C@@H](C)C[C@H](C)C1 47698316 NLOJGWKVPRCJCH-UWVGGRQHSA-N 242.319 1.189 0 40 BDAB CCOC(=O)C(=O)Nc1ccccc1C(C)=O 1724018 OARZDOXWEGPHMF-UHFFFAOYSA-N 235.239 1.391 0 40 BDAB O=C(N[C@H]1CCC[C@@H]1O)c1ccccc1 1765862 YFOYMHATNNPFJC-QWRGUYRKSA-N 205.257 1.330 0 40 BDAB O=C1NC(=O)[C@H](c2ccc(Cl)c(Cl)c2)N1 2043877 UZHGPHDIPRADRK-ZETCQYMHSA-N 245.065 1.874 0 40 BDAB CC(=O)N/C(=C/C(=O)O)c1ccccc1 8656484 QQBDEJVYLGPZKS-JXMROGBWSA-N 205.213 1.248 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CC[C@H]2CCCC[C@@H]21 58344124 CZSAIDUUOJQTNX-PWSUYJOCSA-N 246.310 1.780 0 40 BDAB CCSc1nnnn1Cc1cccs1 58358357 XDVOGIYFMQHGMN-UHFFFAOYSA-N 226.330 1.895 0 40 BDAB N=C(N)Nc1nc(=S)c2ccccc2[nH]1 28443439 IPKOSQHJUIDZIA-UHFFFAOYSA-N 219.273 1.598 0 40 BDAB COc1cc(C)ccc1NC(=O)[C@@H](C)N 37769391 PNWYIAWEHNMKKH-MRVPVSSYSA-N 208.261 1.289 0 40 BDAB C[C@H](NC(=O)c1cc[nH]n1)c1cccnc1 48028729 OBWAMSWRBGJWCR-QMMMGPOBSA-N 216.244 1.296 0 40 BDAB CCn1c(S)nnc1-c1cnccn1 36724602 XXPRXVAPLPBSTB-UHFFFAOYSA-N 207.262 1.044 0 40 BDAB in-vitro COc1ccc(Cn2nccc2C=O)cc1 21986935 NESSLHBKUFIHKU-UHFFFAOYSA-N 216.240 1.753 0 40 BDAB CCOC(=O)/C=C/c1cccnc1OC 12359594 IUQBGDTUXITMKK-VOTSOKGWSA-N 207.229 1.667 0 40 BDAB O=C(O)[C@@H]1CCN(Cc2cc(F)ccc2F)C1 62133356 QCPFYIXYCLLCJT-MRVPVSSYSA-N 241.237 1.871 0 40 BDAB CC[C@@H]1CCCC[C@H]1Nc1ccc2nnnn2n1 48462365 BMIQNVILXAFCIX-NXEZZACHSA-N 246.318 1.900 0 40 BDAB COC(=O)c1c(F)ccc(Cl)c1N 62996677 KIYWKQBFUAUCMR-UHFFFAOYSA-N 203.600 1.848 0 40 BDAB in-vitro N[C@H](c1ccc2c(c1)OCCO2)C1CC1 3739191 UZOVCJLWNHBMIQ-LBPRGKRZSA-N 205.257 1.868 0 40 BDAB in-vitro COC(=O)CCc1ccc(C(=O)O)cc1 39117807 WDYXTBQUPCLKQQ-UHFFFAOYSA-N 208.213 1.490 0 40 BDAB in-vitro O=C(O)C[C@H]1CCN(Cc2ccccc2)C1 4202934 ORDUYLTUETZOEW-GFCCVEGCSA-N 219.284 1.983 0 40 BDAB C[C@@H]1Cc2cc(S(=O)(=O)N(C)C)ccc2N1 20134382 BRJNDKQMVSNGFZ-MRVPVSSYSA-N 240.328 1.293 0 40 BDAB Cc1nc(COc2cccc(C(=O)O)c2)no1 14248125 MXTQTENLUSJLFY-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB O=C(O)c1cccc(CSc2ncn[nH]2)c1 5447817 CHULQRAHEDIFFM-UHFFFAOYSA-N 235.268 1.795 0 40 BDAB COc1ccc(C(=O)NC(C)C)c(O)c1 19837099 LJSJARCLVQEMGU-UHFFFAOYSA-N 209.245 1.539 0 40 BDAB CC(C)(C)C(=O)CSc1n[nH]c(N)n1 6906064 DKLHRWLKTIGYDI-UHFFFAOYSA-N 214.294 1.094 0 40 BDAB Cn1cc(C(=O)NCCc2cccc(F)c2)cn1 7125785 DAMAJWHJEXOPMT-UHFFFAOYSA-N 247.273 1.532 0 40 BDAB CO[C@H]1C(C)=C(C)C(=O)N1C[C@@H]1CCCO1 9553864 LINZCCUCZSZPPX-JQWIXIFHSA-N 225.288 1.317 0 40 BDAB Cc1nc2cc(C(=O)N(C)C)ccc2n1C 69416810 QOXLDMVMOKJPBL-UHFFFAOYSA-N 217.272 1.584 0 40 BDAB CSc1nc2nc3c(c(O)n2n1)CCCC3 8829153 MCPOVSPLDBBPCR-UHFFFAOYSA-N 236.300 1.431 0 40 BDAB C[C@@H](Nc1cnn(C)c1)c1nc(C2CC2)no1 97059930 PCMKCXLPWPOWIY-SSDOTTSWSA-N 233.275 1.854 0 40 BDAB CSCC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 72282811 RYJGDAWDWHRWBW-SECBINFHSA-N 239.344 1.479 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1ccccc1F 67173313 PHKQMBKXMIDZOI-ZJUUUORDSA-N 223.247 1.302 0 40 BDAB Cc1ccncc1NC(=O)[C@@H]1CCCCO1 122511161 IGGXABKEQIZKOU-NSHDSACASA-N 220.272 1.898 0 40 BDAB CCOc1ccccc1[C@@H]1C[C@@]1(N)C(=O)O 62712843 YEYJYENXNZRYFD-CABZTGNLSA-N 221.256 1.355 0 40 BDAB NC(=O)CCNc1cccc(Br)c1 36924264 FZSBTVPNBGRFKE-UHFFFAOYSA-N 243.104 1.736 0 40 BDAB COc1ccc(N2C[C@@H](CO)OC2=O)cc1 1420677 WPBGOVOZPRMHNE-JTQLQIEISA-N 223.228 1.013 0 40 BDAB biogenic,in-vitro O=C(O)c1cccc(NS(=O)(=O)C2CC2)c1 38478424 BFNQJTNDRTVEPZ-UHFFFAOYSA-N 241.268 1.289 0 40 BDAB Cn1c(-c2ccccc2)cc(C(=O)O)cc1=O 71533902 LDEKBFZOBYGBQT-UHFFFAOYSA-N 229.235 1.751 0 40 BDAB Cc1nn(C)c2c(=O)[nH]c(C(C)C)nc12 39613398 FJRYEAGYRIQNOK-UHFFFAOYSA-N 206.249 1.088 0 40 BDAB Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)s1 36623616 LOZJSRIYEKKEBN-XPUUQOCRSA-N 229.326 1.845 0 40 BDAB COC(=O)[C@@H](Cc1ccccc1)C(C)=O 37627243 WYOAKCUFYGFYGW-NSHDSACASA-N 206.241 1.607 0 40 BDAB CC(C)N(CCO)C1CCC(N(C)C)CC1 79406071 DBMZECQYIOLMJZ-UHFFFAOYSA-N 228.380 1.562 0 40 BDAB OC[C@@H]1CCCC[C@@H]1NCCCn1ccnc1 125248898 UYDBXBKOFUFCJW-STQMWFEESA-N 237.347 1.414 0 40 BDAB CCCC(=O)C[C@@H]1OC[C@@H](OC(C)=O)S1 77028247 NVOKHIMPUKEFNE-ZJUUUORDSA-N 232.301 1.724 0 40 BDAB Cc1cc(N2CCOCC2)ncc1[C@H](C)N 72223556 FEXWKCGVQQLSBC-JTQLQIEISA-N 221.304 1.246 0 40 BDAB c1cnc(SC[C@@H]2CCCNC2)nc1 43471681 LIQVSECNEXHLCJ-SECBINFHSA-N 209.318 1.568 0 40 BDAB CSCC[C@H](N)C(=O)N1CC[C@@H](C)[C@@H](C)C1 135095979 DCZNMGLJXQIYNR-VWYCJHECSA-N 244.404 1.571 0 40 BDAB Cc1cc(C)c(N)c(N2CCN(C)CC2)c1 223777843 QBYLHPSYUZSOSV-UHFFFAOYSA-N 219.332 1.637 0 40 BDAB CC(C)C(=O)NCCCN1CCC[C@H](C)C1 46959545 YNZFHKONUKWBPI-LBPRGKRZSA-N 226.364 1.881 0 40 BDAB Clc1cncc(NC[C@@H]2CCCO2)n1 42783993 IXFSVULDICNPMQ-ZETCQYMHSA-N 213.668 1.721 0 40 BDAB CC(=O)CN1C(=O)N2CCN=C2c2ccccc21 40385435 MJWVJPHNVRYRHA-UHFFFAOYSA-N 243.266 1.278 0 40 BDAB CNc1ccc(C(=O)OC)cc1NC(C)=O 95828979 FFAXNGMXKZLZPR-UHFFFAOYSA-N 222.244 1.473 0 40 BDAB Cn1cnnc1NC(=O)C1CCCCCC1 95943979 NIXOUJCOVDRZAN-UHFFFAOYSA-N 222.292 1.724 0 40 BDAB CNC[C@@H]1CC[C@@]2(CCOC(C)(C)C2)O1 242548211 LDCGOVCOSZSMCK-JQWIXIFHSA-N 213.321 1.713 0 40 BDAB CN1CCCC[C@@H]1C(=O)N1C[C@@H]2CCC[C@H]2C1 252485873 BHFNEAUFPOYSFB-RWMBFGLXSA-N 236.359 1.729 0 40 BDAB CCn1cc(-c2noc([C@@H](C)N)n2)c(C)n1 575410791 JEPCBMQLJYFUTQ-ZCFIWIBFSA-N 221.264 1.281 0 40 BDAB Cc1c(C(=O)O)cccc1N1CCNC1=O 61857529 LBXZUEMSUVQWIJ-UHFFFAOYSA-N 220.228 1.223 0 40 BDAB in-vitro Cc1ccc(C(=O)N2CC[C@H](C(=O)O)C2)s1 62117481 XALCIGRXYNVNSE-QMMMGPOBSA-N 239.296 1.603 0 40 BDAB O=C(O)c1cc(O)nc(Br)c1 95766072 RDEJDMRLIBFJNY-UHFFFAOYSA-N 218.006 1.248 0 40 BDAB in-vitro COCC(=O)NC(C)(C)Cc1ccccc1 96761823 NMBVXPXAMHBOMO-UHFFFAOYSA-N 221.300 1.770 0 40 BDAB Cn1nnc2cncc(Br)c21 70503631 ZTEDLCQEZQFGOB-UHFFFAOYSA-N 213.038 1.126 0 40 BDAB CS[C@@H](CO)[C@@H](C)Nc1ncccc1F 95972041 YZIMGGZZSKMMPJ-APPZFPTMSA-N 230.308 1.745 0 40 BDAB CCOC(=O)CCC1CCC(O)CC1 152539 OTALMIRCCGROCC-UHFFFAOYSA-N 200.278 1.881 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)CC1=O 212806420 AFIJIYFXDXHROA-ZETCQYMHSA-N 243.259 1.245 0 40 BDAB O=C([C@H]1C[C@@H]2CC[C@H]1C2)N1CCOCC1 5290434 YVTIESYRYCGMKX-VWYCJHECSA-N 209.289 1.281 0 40 BDAB Cc1cccc(OC[C@H]2CNCCO2)c1 11587388 URNKPKSMPXZPEE-GFCCVEGCSA-N 207.273 1.362 0 40 BDAB COc1ncc(F)cc1[C@@H](O)C(F)(F)F 1857793172 AIAKPMJEMFFCJJ-ZCFIWIBFSA-N 225.141 1.825 0 40 BDAB c1ccc(Cn2nnnc2CN2CCCC2)cc1 4230558 DNLFRBLYHZRVSY-UHFFFAOYSA-N 243.314 1.317 0 40 BDAB COC(=O)[C@@H](N)CS[C@H](C)c1ccccc1 31961657 DRAOUSWITXPINA-KOLCDFICSA-N 239.340 1.981 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3[C@H](N)CC[C@H]3C2)cn1 185125108 JIGUSZOSIJAUIY-YNEHKIRRSA-N 245.326 1.199 0 40 BDAB COc1ccc(-c2cc(O)n(CCO)n2)cc1 12346493 AEIXTDXATRYPEZ-UHFFFAOYSA-N 234.255 1.257 0 40 BDAB NCCC12C[C@H]3C[C@@H](CC(CN)(C3)C1)C2 100714032 VQVDVZHBDMKOCQ-OKZRHMCRSA-N 208.349 1.881 0 40 BDAB CN(C)C(=O)N1CCO[C@H]2CCCC[C@@H]21 41117299 HTBKNJUKOFJBAS-UWVGGRQHSA-N 212.293 1.311 0 40 BDAB c1csc(CNCCN2CCCC2)c1 20126769 HBZNVKZQEXDYSA-UHFFFAOYSA-N 210.346 1.934 0 40 BDAB O=c1[nH]cc(Br)c2ncccc12 18288 WYXKOZHBOLUXGU-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB in-vitro Brc1cnn(C2CCOCC2)c1 40448059 WRDSDCYKWVXMRY-UHFFFAOYSA-N 231.093 1.997 0 40 BDAB CCCNC(=O)NCc1cccnc1OC 32795184 IJXBIZGXFSNMDX-UHFFFAOYSA-N 223.276 1.299 0 40 BDAB Cc1noc(C)c1CN1CCC[C@@H](O)C1 41579918 MIDHUCAZYJONRD-SNVBAGLBSA-N 210.277 1.248 0 40 BDAB O=C(CCC1CCCC1)NCCn1ccnc1 41979384 NABDOKAONZSWFS-UHFFFAOYSA-N 235.331 1.970 0 40 BDAB CC[C@@](N)(C(=O)O)c1cccc(Cl)c1 19424996 PSTBLRIBNXXEBS-JTQLQIEISA-N 213.664 1.989 0 40 BDAB biogenic,in-vitro Cc1noc(C)c1CN(C)C[C@@H](C)C(=O)O 42705228 VETWXLXRSWUGNF-SSDOTTSWSA-N 226.276 1.444 0 40 BDAB Clc1nc(N2CCOCC2)nc2[nH]ccc12 77011575 BFXYLHGPSIECAR-UHFFFAOYSA-N 238.678 1.448 0 40 BDAB CC1(COC(=O)CCc2cscn2)COC1 78701502 SKKJPTZHKIHWCM-UHFFFAOYSA-N 241.312 1.655 0 40 BDAB NC(=O)[C@H]1C(=O)c2cccc3c2[C@H]1CCCC3 1701387 SVZOMOWNFWLDGE-BXKDBHETSA-N 229.279 1.794 0 40 BDAB Nc1nc(=O)[nH]cc1-c1ccccc1Cl 1749455 HWQYURSHEBQPRV-UHFFFAOYSA-N 221.647 1.673 0 40 BDAB CC[C@H]1S[C@@H](c2ccccc2)C(=O)NC1=O 1751605 RWFAFWXXVXKKJR-ZJUUUORDSA-N 235.308 1.896 0 40 BDAB COc1nc(C#N)c(N2CCCCC2)o1 3114906 JIMOLFCPUUVWFV-UHFFFAOYSA-N 207.233 1.545 0 40 BDAB O=C1CS[C@@H]2c3ccccc3CCN12 3658108 BKZLDENNHHHHAR-LLVKDONJSA-N 205.282 1.817 0 40 BDAB NC(=O)c1cc(/C=C\c2ccccc2)on1 4744002 KPGPHQFHMIITFB-SREVYHEPSA-N 214.224 1.944 0 40 BDAB C[C@@H](CCCSC(=N)N)SC(=N)N 6487129 MFTAWSYZMDFPBN-YFKPBYRVSA-N 220.367 1.408 0 40 BDAB COc1cc(F)ccc1NC(=O)[C@@H]1CCCO1 25308848 VRXXNGAEXMQGBO-JTQLQIEISA-N 239.246 1.952 0 40 BDAB Cc1ccc2c(CN)cc(=O)oc2c1C 7650419 VLJICGBFYGFVHU-UHFFFAOYSA-N 203.241 1.869 0 40 BDAB biogenic COc1ncc(Cl)c(NC[C@@H]2CCCO2)n1 87781904 UOVGSTVNHHBCNG-ZETCQYMHSA-N 243.694 1.730 0 40 BDAB COCCCNC(=O)NC(=O)c1ccccc1 1891118 JVCFQVFBMQKQMA-UHFFFAOYSA-N 236.271 1.163 0 40 BDAB O=C(Nc1nc(C(=O)O)cs1)c1cccnc1 20332459 XNVNQDQKVYSPDQ-UHFFFAOYSA-N 249.251 1.489 0 40 BDAB CCOc1ncccc1NC(=O)c1cnn(C)c1 27515143 APRYELQAXILXED-UHFFFAOYSA-N 246.270 1.466 0 40 BDAB CCCCn1c(=O)n(CC)c(=O)c2ccccc21 9926698 LQLNPMMZPKVSON-UHFFFAOYSA-N 246.310 1.983 0 40 BDAB CCNC(=O)Nc1cccc(N2CCOC2=O)c1 58103814 OFMWOULHYBTYMH-UHFFFAOYSA-N 249.270 1.785 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2NC(N)=S 104337639 WAJXVMMWLBDPGD-OPVBNTEQSA-N 226.345 1.213 0 40 BDAB Cn1nc2c(c1O)[C@H](c1cccc(F)c1)CN2 110757757 ZFNNPVUYVOPOJA-VIFPVBQESA-N 233.246 1.822 0 40 BDAB N=C(NN)SC[C@H]1CCCN2CCCC[C@@H]12 20459199 DRDOXVYPEAAFMZ-ZJUUUORDSA-N 242.392 1.382 0 40 BDAB CCC(=O)NCc1ccc(C(=O)NC)cc1 45151066 OMVNDWQKCNJKDV-UHFFFAOYSA-N 220.272 1.072 0 40 BDAB CCn1cc(CNCc2cnn(CC)c2)cn1 20349888 FPVWQNSXUOQGRG-UHFFFAOYSA-N 233.319 1.409 0 40 BDAB O=C(NCCn1cccn1)c1ccc(Cl)cc1 28229126 RORPLUKCBUDCQO-UHFFFAOYSA-N 249.701 1.967 0 40 BDAB Cc1oc(=O)c2ccccc2c1C(=O)O 36657724 QSZOBUZRHRZWBB-UHFFFAOYSA-N 204.181 1.800 0 40 BDAB in-vitro CC(C)c1ccccc1OC[C@@H](O)CN 2454829 HIGYZZYUTJWRJR-JTQLQIEISA-N 209.289 1.508 0 40 BDAB CCC[C@H](N)C(=O)N(C)Cc1cccnc1 36873330 UGZKVRIZKCQDOV-NSHDSACASA-N 221.304 1.167 0 40 BDAB COc1cc(C(=O)O)cc2cnn(C)c12 108272417 OFYNNKNFZJSLMG-UHFFFAOYSA-N 206.201 1.280 0 40 BDAB FC(F)(F)c1cccc(OC2CNC2)n1 62810009 DCNCFTDPXVZMTF-UHFFFAOYSA-N 218.178 1.451 0 40 BDAB COc1cc2c(cc1OC)[C@H](C(=O)O)CC2 3623230 SRMCSVPXTIJOBW-MRVPVSSYSA-N 222.240 1.818 0 40 BDAB O=c1c(Cl)c(O)cnn1-c1ccccc1 3958472 HYZCDNSVEFVQSZ-UHFFFAOYSA-N 222.631 1.592 0 40 BDAB CON(C)C(=O)c1cc(F)c(F)cc1F 115006776 QMVIGHODJREAPZ-UHFFFAOYSA-N 219.162 1.737 0 40 BDAB Cc1ccc(NC(=O)CSC(=N)N)cc1 4482332 FLEQJUVXXZIXTF-UHFFFAOYSA-N 223.301 1.560 0 40 BDAB COc1ccc(CNCCN(C)C)c(OC)c1 19831546 RATBGSNYADQGNS-UHFFFAOYSA-N 238.331 1.355 0 40 BDAB C[C@H](Oc1ccc(F)cc1)[C@H](O)CCN(C)C 5662439 PAJIAAWOFBIJMM-GXFFZTMASA-N 241.306 1.906 0 40 BDAB CCN1CCCN(c2ccccn2)CC1 98018561 MRZDGMJFEZTNMD-UHFFFAOYSA-N 205.305 1.614 0 40 BDAB C[C@H](CNC(=O)c1cnn(C)c1)c1ccccc1 8304030 FQKLOGNIQLVBAI-LLVKDONJSA-N 243.310 1.954 0 40 BDAB CC[C@H]1CCCCN1Cc1nnnn1C1CC1 69508529 CLDVGHAFJUGZMG-JTQLQIEISA-N 235.335 1.773 0 40 BDAB Cc1cc(Br)ncc1CCO 72222967 DAKYSYANWBIJKS-UHFFFAOYSA-N 216.078 1.687 0 40 BDAB Cc1cc2c(cc1F)C(=O)N[C@H](c1cc[nH]n1)N2 72302539 KCVLFOFJKXLWRP-LLVKDONJSA-N 246.245 1.711 0 40 BDAB COCC1(O)CCN(C(=O)OC(C)(C)C)CC1 88611790 FPUWCTBTBPMHQT-UHFFFAOYSA-N 245.319 1.395 0 40 BDAB in-vitro N[C@@H]1CCc2nnc(-c3ccccc3)n2C1 84395041 BNYPACKDAUSLMQ-SNVBAGLBSA-N 214.272 1.219 0 40 BDAB in-vitro OC1CN(c2cnc3cc(F)c(F)cc3n2)C1 74283455 YZMPGDGOVJOOGN-UHFFFAOYSA-N 237.209 1.089 0 40 BDAB COCc1nn(CCF)cc1Br 408715206 FQVWMDDVTRZPHV-UHFFFAOYSA-N 237.072 1.762 0 40 BDAB O=C(O)CNC12CC3CC(CC(C3)C1)C2 20376273 LTHGZYQCFFPTAJ-UHFFFAOYSA-N 209.289 1.629 0 40 BDAB NC[C@H]1C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218001914 WRUSKYLHURPMJY-XCBNKYQSSA-N 245.731 1.461 0 40 BDAB CC(C)N1CCn2c(nc3cc(N)ccc32)C1 66442676 MGOPJBSNTQBTTF-UHFFFAOYSA-N 230.315 1.843 0 40 BDAB C[C@H](Oc1ccn(-c2ccccc2)n1)C(=O)O 218250995 QNSQROBFTKVJKM-VIFPVBQESA-N 232.239 1.724 0 40 BDAB CC(=O)NS(=O)(=O)Cc1c(C)cccc1C 408192583 OAPHCTDZFDCBBG-UHFFFAOYSA-N 241.312 1.269 0 40 BDAB CC(=O)NCC(=O)N(C)[C@@H]1CCCC[C@H]1C 32787848 NSTQZLLOHCGRGA-MWLCHTKSSA-N 226.320 1.160 0 40 BDAB Cn1ncc(C(=O)O)c1Cc1ccccc1 34204232 XMXARGHDAOOJOB-UHFFFAOYSA-N 216.240 1.709 0 40 BDAB O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO 31158761 RZGFUGXQKMEMOO-BSANDHCLSA-N 226.272 1.385 0 40 BDAB biogenic,in-vitro O=C(O)CNC(=O)c1ccc(Cl)s1 37407910 HACZPPBLNKXGCR-UHFFFAOYSA-N 219.649 1.216 0 40 BDAB in-vitro CN1CCC(N(C)C(=O)C2CCCC2)CC1 33019507 NTKDHXIGRCRXLF-UHFFFAOYSA-N 224.348 1.729 0 40 BDAB CCN(CC)S(=O)(=O)c1cnccc1Cl 70588131 HKYBZZAEJVYLTF-UHFFFAOYSA-N 248.735 1.766 0 40 BDAB CC(=O)CC(=O)Nc1cccc(F)c1F 40231046 FROLYEWVSMDHPY-UHFFFAOYSA-N 213.183 1.882 0 40 BDAB CNC(=O)c1cc(N)ccc1NC[C@H]1CCCO1 225460941 AYEQFMZYCCVXAB-SNVBAGLBSA-N 249.314 1.219 0 40 BDAB Cc1cc(C(=O)O)c(=O)n(-c2cccc(F)c2)n1 89263264 ISQMWMCOUVCATE-UHFFFAOYSA-N 248.213 1.378 0 40 BDAB COc1ncc(NC(=O)C(C)(C)OC)cc1C 225881569 UEFZPAWLYCAMEH-UHFFFAOYSA-N 238.287 1.762 0 40 BDAB CC(=O)c1cc(Br)c(=O)[nH]c1C 40566663 STCIUNWNDZWJRK-UHFFFAOYSA-N 230.061 1.648 0 40 BDAB O=C(NCc1ccccc1)c1cnco1 82305089 LIPUMHFXRDWCAY-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB CCS(=O)(=O)/C=C/c1ccc(N)cc1 96510034 HOAZDALQNQFFBI-BQYQJAHWSA-N 211.286 1.674 0 40 BDAB CC[C@@H](C(=O)c1cccc(N)c1)S(C)(=O)=O 96518039 NUUAVPNFGWOZOW-JTQLQIEISA-N 241.312 1.275 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)CO)c(F)cc1F 95429800 ZTLPEASGXMABOF-ZETCQYMHSA-N 229.226 1.384 0 40 BDAB O=C1CNC(=O)N1[C@H]1CSc2ccccc21 336148128 GFSXFWHWPUHLBQ-QMMMGPOBSA-N 234.280 1.385 0 40 BDAB CS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1cccc(Cl)c1 242687462 UGVPEMRDHWBYLJ-BBBLOLIVSA-N 245.731 1.178 0 40 BDAB Cc1nc(CN(C)Cc2ncc(C3CC3)o2)no1 271091937 VELFPVAWRUOTME-UHFFFAOYSA-N 248.286 1.875 0 40 BDAB Cc1nc(-c2cnc(Cl)nc2Cl)n[nH]1 585090181 FMUMUBSHXFFYCK-UHFFFAOYSA-N 230.058 1.877 0 40 BDAB COCCNC(=S)N[C@@H]1CCC[C@H](C)[C@H]1C 36704210 ALEXQCVIKWQWQU-HBNTYKKESA-N 244.404 1.922 0 40 BDAB C[C@H](F)COC[C@@H](O)COC[C@@H](C)F 1083808003 RPWSYPHDCPZXPR-BRPSZJMVSA-N 212.236 1.097 0 40 BDAB Cc1nc2ccc(C[C@@H](N)C(=O)O)cc2s1 82331332 YVMIZEGOMZLNGM-MRVPVSSYSA-N 236.296 1.559 0 40 BDAB CC(=C/c1ccccc1)/C=C1/NC(=O)NC1=O 80173 HALGCYDWRZUPLI-BYSFRFKNSA-N 228.251 1.813 0 40 BDAB CC(=O)N/C(=C/c1ccc(F)cc1)C(=O)O 5685845 PYGHVJGHLGZANA-UXBLZVDNSA-N 223.203 1.387 0 40 BDAB in-vitro O=C(Nc1nc[nH]n1)c1ccc(F)cc1F 16385281 MTWOULSGRPKGNT-UHFFFAOYSA-N 224.170 1.335 0 40 BDAB C[C@H](CN)[C@@H]1CCCN1C(=O)OC(C)(C)C 147746291 GPKSNBIZVOKOLZ-ZJUUUORDSA-N 228.336 1.981 0 40 BDAB N=C1SCC(=O)N1C(=O)c1ccccc1 5637338 UYPOTTAWSLVHOM-UHFFFAOYSA-N 220.253 1.337 0 40 BDAB NC(=O)CN1CCC[C@H]1c1ccc(Cl)cc1 12945570 CHOUZIIPFHLWKS-NSHDSACASA-N 238.718 1.962 0 40 BDAB C[C@H](O)[C@H](N)C(=O)Nc1ccc2ccccc2c1 13542068 UJFAUIPJOQKLMK-ZANVPECISA-N 244.294 1.486 0 40 BDAB C/C=C(\CC)C1(CC)C(=O)NC(=O)NC1=O 16927118 DSQWWVFUSSFHRT-QPJJXVBHSA-N 224.260 1.105 0 40 BDAB CNC(=S)NCCc1cccs1 16957899 MWIBLMVJDXHMCJ-UHFFFAOYSA-N 200.332 1.385 0 40 BDAB CC(C)(CO)CNC(=O)c1c(O)cccc1F 225396567 QMJZLZFLOUFPJL-UHFFFAOYSA-N 241.262 1.280 0 40 BDAB C[C@H](C(N)=O)N1CC=C(c2ccccc2)CC1 7457090 WTXSEWMUMOZPCB-LLVKDONJSA-N 230.311 1.650 0 40 BDAB CNC(=O)[C@@H](C)Sc1nc2ccccc2[nH]1 26401445 IUQMBULNAIRFRZ-SSDOTTSWSA-N 235.312 1.790 0 40 BDAB CN(C1CCS(=O)(=O)CC1)[C@H]1C=CCCC1 79469697 OFOJBGZVJPJGAL-NSHDSACASA-N 243.372 1.604 0 40 BDAB CCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 70042 MFDLMRJXIOIXQS-LLVKDONJSA-N 246.310 1.484 0 40 BDAB O=C(NCCCn1ccnc1)NC1CCCC1 30985084 CARBIRHZCNOUMC-UHFFFAOYSA-N 236.319 1.515 0 40 BDAB CCOc1ccc2c(c1)C[C@@H](C(=O)O)CO2 20285258 FOGSWOAIRPOATM-SECBINFHSA-N 222.240 1.721 0 40 BDAB in-vitro Cc1ccc([C@H](C)NC(=O)Cn2cccn2)o1 40476081 KAQOOBWZCGHKHK-JTQLQIEISA-N 233.271 1.662 0 40 BDAB CC(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 129840 LKHIMICNMRXHFN-BDAKNGLRSA-N 213.277 1.402 0 40 BDAB Cc1cccc(N[C@@H]2CC(=O)N(C)C2=O)c1 102202725 UYNFFTNFSIBPJL-SNVBAGLBSA-N 218.256 1.164 0 40 BDAB C[C@@H](C(=O)NC(C)(C)C)N1CCCCC1 32797114 ZKPZNDLBPNSEHV-JTQLQIEISA-N 212.337 1.776 0 40 BDAB CCc1ccc(NC(=O)N[C@@H](C)C(=O)O)cc1 540690 QEJODJPPGMRNTO-QMMMGPOBSA-N 236.271 1.844 0 40 BDAB Cc1nonc1NC(=O)CNC1CCCCC1 845964 CDAPKZYLEQQIKU-UHFFFAOYSA-N 238.291 1.239 0 40 BDAB C[C@H](CN)C(=O)Nc1cccc(OC(F)F)c1 54339044 DQZVFVNZODHLFX-SSDOTTSWSA-N 244.241 1.821 0 40 BDAB COC(=O)c1cc(-c2ccncc2F)on1 1857793986 LJEFWIYCUXOORK-UHFFFAOYSA-N 222.175 1.662 0 40 BDAB Cc1ccc(CN(C)C(=O)CCn2cccn2)o1 54455299 FGPRNBJIEREZGC-UHFFFAOYSA-N 247.298 1.833 0 40 BDAB NC(=O)SCC(=O)Nc1ccccc1 114986 CEINNGQDMFZTJK-UHFFFAOYSA-N 210.258 1.437 0 40 BDAB COc1ccc2c(c1)C(=O)N(C)C(=O)C2(C)C 3074651 PNHXAFOGUFWCJQ-UHFFFAOYSA-N 233.267 1.585 0 40 BDAB C[C@H]1C[C@H](C)CN(CCCNC(N)=O)C1 78451293 XHSWPGMLISMTKJ-UWVGGRQHSA-N 213.325 1.023 0 40 BDAB COC(=O)[C@H](O)CC1=CC[C@@H]2CC=C[C@H]12 1611643 GOPTYVZTVASCIW-INTQDDNPSA-N 208.257 1.433 0 40 BDAB CCC[C@@H]1NCCO[C@]1(O)c1ccccc1 1622218 UXBDYFZMNRGSOT-QWHCGFSZSA-N 221.300 1.620 0 40 BDAB CCOC(=O)[C@H]1CCC[C@H](C(=O)OCC)C1=O 1671180 JBOQXRQXAWAUPC-IUCAKERBSA-N 242.271 1.098 0 40 BDAB Cn1c2ccccc2[n+]2c(N)scc12 1733255 WJKWHBYURUXGCL-UHFFFAOYSA-O 204.278 1.561 0 40 BDAB CC(=O)C[C@@H]1C[C@H]2C[C@@H]1[C@H](OC(C)=O)C2 4972848 CRJMWTZBJORASA-WHOHXGKFSA-N 210.273 1.943 0 40 BDAB CC[C@@H](C)NC(=O)c1ccc(C(=O)O)cc1 35185410 WDIDVZPFDYZOEP-MRVPVSSYSA-N 221.256 1.913 0 40 BDAB O=C(O)c1cnn(CC2CCOCC2)c1 52173435 QRZATPQSQLYCFJ-UHFFFAOYSA-N 210.233 1.008 0 40 BDAB CCn1cc(C(=O)NCc2ccco2)c(N)n1 8783112 PVANEGKJSYTKCF-UHFFFAOYSA-N 234.259 1.008 0 40 BDAB NCC1CCN(C[C@@H](O)c2ccccc2)CC1 44514508 BTHSEKNBSJQULS-CQSZACIVSA-N 234.343 1.391 0 40 BDAB in-vitro COC(=O)CCCNC(=O)CC1CCCC1 58217336 OPTBXORARUMSEG-UHFFFAOYSA-N 227.304 1.636 0 40 BDAB CCCCCNC(=O)N[C@@H]1C=C[C@H](CO)C1 95406614 RXSBRHLAOPXPHG-WDEREUQCSA-N 226.320 1.413 0 40 BDAB COc1ccccc1[C@H]1C[C@H]2CC[C@H](N2)[C@@H]1O 57467102 ZIUHFKNTAABPLR-SGESHTKJSA-N 233.311 1.664 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)N1Cc2ccccc2C1 50911341 FECVBULPMRJBKV-GHMZBOCLSA-N 231.251 1.250 0 40 BDAB CC(C)[C@@H](C)NC(=O)c1ccnc(N(C)C)c1 36392363 MXWFAJFCUBQTJE-SNVBAGLBSA-N 235.331 1.922 0 40 BDAB O=S1(=O)CCN(Cc2ccc(F)cc2)CC1 59919668 WITPYWNABUJHKE-UHFFFAOYSA-N 243.303 1.056 0 40 BDAB CSCC[C@@H](N)C(=O)N1CCCCCC1 62725428 UTJVLMZRCMMAHI-SNVBAGLBSA-N 230.377 1.469 0 40 BDAB O=C1CCCN1C[C@H]1CCCCN1CC1CC1 95418516 NCEKXAFKTSITPG-CYBMUJFWSA-N 236.359 1.873 0 40 BDAB O=C(O)CCCNCc1ccc(C(=O)O)cc1 62718076 DHDDBMDWBXPHRK-UHFFFAOYSA-N 237.255 1.339 0 40 BDAB COC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 12976168 RBSUWAFCIBHQGI-QMMMGPOBSA-N 223.203 1.425 0 40 BDAB COC(=O)c1cnc2ccccc2c1N 39085155 YSECBFGOLHKCBV-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB C[C@H]1C[C@@H](c2ccccc2)n2nc(N)nc2N1 4124821 NKPJJUGJQHSCAB-WPRPVWTQSA-N 229.287 1.654 0 40 BDAB CC[C@@H](C)[C@@H](N)CN1CCSCC1 20257450 DXYMWDCYWUJHRU-ZJUUUORDSA-N 202.367 1.409 0 40 BDAB COC(=O)c1cc(-c2cccc(N)c2)[nH]n1 6733573 SJUBOEHIQCIKMG-UHFFFAOYSA-N 217.228 1.446 0 40 BDAB in-vitro O=C(Nc1nc2ccccc2[nH]1)c1cnccn1 7738205 LHKVURARAXONSM-UHFFFAOYSA-N 239.238 1.605 0 40 BDAB CSCCOC(=O)c1ccc2nncn2c1 96443012 ARJQZRDOJVLMQE-UHFFFAOYSA-N 237.284 1.249 0 40 BDAB CCCCN1CCN(CCOC)CC1 69628288 SAUMMQIMSQGRTO-UHFFFAOYSA-N 200.326 1.051 0 40 BDAB CCc1cccc2c(OCC(N)=O)ccnc12 64874825 QYLGAXNJMJSSEA-UHFFFAOYSA-N 230.267 1.661 0 40 BDAB COC(=O)c1ncc2cccnc2c1O 85221354 WDCSXBRXJCGXNG-UHFFFAOYSA-N 204.185 1.122 0 40 BDAB COCCCn1ccnc1-c1cnccn1 95939544 RONLRPADMYAEOX-UHFFFAOYSA-N 218.260 1.377 0 40 BDAB COc1ccc([C@@H](C(=O)O)n2cccn2)cc1 34633053 NDFVBGOFNQZPOC-NSHDSACASA-N 232.239 1.566 0 40 BDAB CCOC[C@@H]1COCCC12CCNCC2 306127868 GJQIUCRTZSXQIO-LLVKDONJSA-N 213.321 1.429 0 40 BDAB CCCOC(=O)[C@H](C)Oc1cccc(N)c1 31896953 RDQQZUXLSKMQIY-VIFPVBQESA-N 223.272 1.989 0 40 BDAB O=C(c1cnc(Cl)cn1)C(F)(F)F 1536119577 SXJYJWGTCWSUMB-UHFFFAOYSA-N 210.542 1.875 0 40 BDAB Cc1ccc(N2NC(C)(C)NC2=S)cc1 33824389 BXRQHXARFRVWGE-UHFFFAOYSA-N 221.329 1.930 0 40 BDAB CC(=O)N1C[C@@]2(C)[C@@H]3CC[C@@]2(C)[C@]1(C(=O)O)C3 216292414 NSPMPDHJHHKHFR-GWNIPJSYSA-N 237.299 1.498 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)N[C@@H](C)c1ccccc1 38717525 GIOXRAYBQGSRRU-MNOVXSKESA-N 248.326 1.779 0 40 BDAB CCOC(=O)[C@H](CN)C(C)(C)N1CCCCC1 72210411 CXMCKQVVDZAKDK-NSHDSACASA-N 242.363 1.389 0 40 BDAB CC(C)c1nnc2sc(Cn3cccn3)nn12 36359859 LNYWROIPIABQEE-UHFFFAOYSA-N 248.315 1.554 0 40 BDAB CN(CC(=O)O)C[C@H]1OCCc2ccccc21 71091960 HQYVAWWOFZJCDV-GFCCVEGCSA-N 235.283 1.317 0 40 BDAB COc1cc(OC)cc(-c2[nH]ncc2C(=O)O)c1 71562718 GBDUEJFJBRQLOV-UHFFFAOYSA-N 248.238 1.792 0 40 BDAB COc1ccc(CN[C@H]2CCC[C@@H]2N)cc1 218872137 QSSMZORTYZYQMX-STQMWFEESA-N 220.316 1.665 0 40 BDAB COc1cccc(-c2nc(N)cc(=O)[nH]2)c1 35676618 VNTJSVVNUQUXKX-UHFFFAOYSA-N 217.228 1.028 0 40 BDAB CC(=O)N1CCC[C@@H]1c1cccnc1N 72212411 MJAKQUBJFUNTDO-SNVBAGLBSA-N 205.261 1.347 0 40 BDAB CCOC(=O)[C@@H]1CCCC12OCCO2 38996754 ATCDTZUOROSQQZ-QMMMGPOBSA-N 200.234 1.093 0 40 BDAB Cc1noc([C@@H]2CCCN2Cc2cnn(C)c2)n1 72357315 UKINBVQQYCRLLB-NSHDSACASA-N 247.302 1.449 0 40 BDAB Cc1cccc(C2(O)CCNCC2)c1C 41214057 YHITYVGXWVVEJE-UHFFFAOYSA-N 205.301 1.874 0 40 BDAB in-vitro COC(=O)[C@H]1O[C@]1(C)c1ccc(C)s1 84324098 FEFBPOMBAWHYCZ-PSASIEDQSA-N 212.270 1.844 0 40 BDAB O=C(O)[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1ccoc1 88353071 WZTIEMCQCQJVJD-BBBLOLIVSA-N 235.239 1.357 0 40 BDAB Cc1ccccc1C(=O)N1CC[C@H]2NC(=O)C[C@H]21 96245652 LVEFXTYMVAJTLM-VXGBXAGGSA-N 244.294 1.098 0 40 BDAB O=C(C1CCC1)N1CC(Oc2cccnc2)C1 238891019 QPJKVPJLGJQLFD-UHFFFAOYSA-N 232.283 1.471 0 40 BDAB O=C(O)[C@H]1CCCN(c2nncn3cccc23)C1 96517287 VCNBBSXNLMYLEW-VIFPVBQESA-N 246.270 1.030 0 40 BDAB COc1cc(F)nc(Br)c1 238359109 RNDZSFUSTRWKPD-UHFFFAOYSA-N 206.014 1.992 0 40 BDAB O=C1Nc2cccc(F)c2CC12CCNCC2 98214156 JDYBNEONQSJONF-UHFFFAOYSA-N 234.274 1.690 0 40 BDAB CCOc1ccc(C)cc1CNCCCO 95094925 KJRFHBMTCAHEQQ-UHFFFAOYSA-N 223.316 1.866 0 40 BDAB Oc1ccc(C(=S)N2CCC(O)CC2)cc1 95470852 WBQNUPUBUDGMLU-UHFFFAOYSA-N 237.324 1.524 0 40 BDAB CCSCNC(=O)NCSCC 96675092 ZBBZMSARUFUOOY-UHFFFAOYSA-N 208.352 1.707 0 40 BDAB OCC[C@H](NC[C@@H]1CCOC1)c1ccccc1 96490886 YVTGDKISTBFCBJ-JSGCOSHPSA-N 235.327 1.736 0 40 BDAB Cc1nn(C)c(C)c1OCCOC(=O)N(C)C 97164974 YOASWOJHYGWXFN-UHFFFAOYSA-N 241.291 1.114 0 40 BDAB O=Cc1ccncc1S(=O)(=O)C(F)(F)F 242554611 MOKPFQMVUMEGCA-UHFFFAOYSA-N 239.174 1.188 0 40 BDAB CC[C@H](C)n1nccc1CNCc1cnn(C)c1 256054006 UPCJIBFPQGDZBK-NSHDSACASA-N 247.346 1.877 0 40 BDAB CC(=O)OC1=C(C)O[C@H](N(C)C)C(Cl)=C1 22340900 SNIXIWFQKRTNEW-JTQLQIEISA-N 231.679 1.822 0 40 BDAB Nc1nc(Cl)cc(NC[C@H]2CCOC2)n1 42107382 FEVDAERHSGAFEJ-ZCFIWIBFSA-N 228.683 1.161 0 40 BDAB CCc1nccc(C)c1NS(C)(=O)=O 903676703 XFCQFTHXNRDLFZ-UHFFFAOYSA-N 214.290 1.324 0 40 BDAB CCCNS(=O)(=O)N1CCCC[C@H]1C 37023636 ICTADYUALGJBAP-SECBINFHSA-N 220.338 1.105 0 40 BDAB CCCc1cc(C(=O)Nc2ccn(C)n2)[nH]n1 44126372 KQEAEQJISSAACW-UHFFFAOYSA-N 233.275 1.348 0 40 BDAB CN(C)c1ccc(CNC(=O)NC2CC2)cn1 46884325 DRWYBSVVHYBEAL-UHFFFAOYSA-N 234.303 1.109 0 40 BDAB O=C(NCCN1CCCCCC1)c1ccoc1 40510046 KYBFRGMNPBFORY-UHFFFAOYSA-N 236.315 1.885 0 40 BDAB C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO 88347138 FXPSXNXVXKMODU-NXEZZACHSA-N 229.320 1.872 0 40 BDAB Cc1ncsc1CN1CC(F)(F)C1 1206863462 JKSZSHKGQYLQCF-UHFFFAOYSA-N 204.245 1.902 0 40 BDAB CCCn1cc(C(=O)N2CCCCC2)c(N)n1 1548919205 JNRXNWCDGDEIDU-UHFFFAOYSA-N 236.319 1.501 0 40 BDAB Cc1ccn([C@H](C)[C@@H]2CCCN2CC(=O)O)n1 12398663 HRUMMVJANJKEAO-MNOVXSKESA-N 237.303 1.302 0 40 BDAB O=C(Cc1ccccc1)NCCCn1ccnc1 5387575 QTCHOYQEJRIXGP-UHFFFAOYSA-N 243.310 1.632 0 40 BDAB C[C@H](NC(=O)c1cccc(F)c1)C(=O)O 11888824 NRKREEHTBHHGRH-LURJTMIESA-N 211.192 1.029 0 40 BDAB O=C(NCc1ccc(F)cc1)c1ccc(=O)[nH]c1 16050634 YVARPPLVHHWLGX-UHFFFAOYSA-N 246.241 1.444 0 40 BDAB CC(C)C(=O)Nc1c(O)[nH]c2ccccc2c1=O 18067108 QPCNORQBQSXLQL-UHFFFAOYSA-N 246.266 1.828 0 40 BDAB CCOc1cc(C(=O)O)c(Cl)cn1 166450430 SBQPYXDMQNUYEU-UHFFFAOYSA-N 201.609 1.832 0 40 BDAB Cc1cnc([C@@H]2CN(C(=O)CC3CC3)CCO2)[nH]1 205685768 WPZCQIXCSLVKSQ-NSHDSACASA-N 249.314 1.418 0 40 BDAB CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)[C@H]1CCOC1 1565550346 ZRVOZSZRXMACGY-YFKTTZPYSA-N 239.315 1.049 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)[C@@H]1CCCO1 40074716 ALSAFPATHNBVOG-KOLCDFICSA-N 223.272 1.506 0 40 BDAB COc1ccccc1Cc1c(N)n[nH]c1N 40457349 JSKMZBAMZOZEDS-UHFFFAOYSA-N 218.260 1.174 0 40 BDAB CCCCNC(=O)/C=C/c1ccnn1C 40498507 PTKYGBMUAVYXPE-AATRIKPKSA-N 207.277 1.350 0 40 BDAB COCCNC(=O)c1cccc(-n2cccc2)c1 20889360 VFZUBSSWSCRQKX-UHFFFAOYSA-N 244.294 1.854 0 40 BDAB Cc1cccc(C(=O)N(C)CCO)c1C 32719803 UZWLDBSPENALSB-UHFFFAOYSA-N 207.273 1.368 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@@H](C)n1cccn1 32765583 UFXAACBWQLOZPN-GHMZBOCLSA-N 221.304 1.845 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCOC2)cc1C(=O)O 104329132 VLGPGRNDCODODV-SECBINFHSA-N 249.266 1.668 0 40 BDAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 804616 QCLCCRXIRHJNFM-LBPRGKRZSA-N 248.282 1.763 0 40 BDAB COC(=O)c1ccc(NC(=O)[C@H]2CCCO2)cc1 804569 NCHIMWLZKWSCKT-LLVKDONJSA-N 249.266 1.591 0 40 BDAB O=C(NCc1ccccc1F)[C@H]1CCCN1 19411901 MTARGVWTABQPFH-LLVKDONJSA-N 222.263 1.194 0 40 BDAB Cc1onc(C(=O)O)c1C(=O)OC(C)(C)C 34627664 BYNZWEDTUQSLIM-UHFFFAOYSA-N 227.216 1.637 0 40 BDAB CCOC(=O)[C@@](C)(O)Cc1ccccc1 2547640 FQFYVYZSUGJWPZ-LBPRGKRZSA-N 208.257 1.543 0 40 BDAB Cc1nn(C)cc1CNc1nccc(N(C)C)n1 97145611 OMCNMZPPTQZARN-UHFFFAOYSA-N 246.318 1.197 0 40 BDAB O=C(O)[C@@H]1CCN1Cc1ccc(F)cc1 6472190 WVWZEJAFXOLNKQ-JTQLQIEISA-N 209.220 1.485 0 40 BDAB CCCc1noc([C@@H](C)N2CCC(O)CC2)n1 44584299 YWNVPRXRNMPREI-SECBINFHSA-N 239.319 1.540 0 40 BDAB CCN(CC)C(=O)Nc1ccc(OC)nc1 36078083 JWLVNQUAIDMRBW-UHFFFAOYSA-N 223.276 1.964 0 40 BDAB CCCNCc1cn(C)nc1-c1cccnc1 58392921 QSOHTYHYIMJBPL-UHFFFAOYSA-N 230.315 1.982 0 40 BDAB CCCn1cc(CNC[C@@H]2CCCO2)cn1 116912132 SOVSCVKOYZAKDE-LBPRGKRZSA-N 223.320 1.562 0 40 BDAB C[C@H]1CN(C(=O)Cc2cccs2)[C@H](C)CO1 45523658 CLWXULGBUUSLIM-ZJUUUORDSA-N 239.340 1.926 0 40 BDAB Nc1cccc(C(=O)NC[C@@H]2CCCO2)c1 12138124 LPRUUUWIXZFJRB-NSHDSACASA-N 220.272 1.178 0 40 BDAB C[C@@H]1CCCCN1CCNC(=O)c1cccnc1 46860994 WEPBXSXUGLYOFL-GFCCVEGCSA-N 247.342 1.686 0 40 BDAB CCN(CCO)C(=O)COCc1ccccc1 37861013 SSPBDEGUQOJKIT-UHFFFAOYSA-N 237.299 1.044 0 40 BDAB NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 3396776 ZXJDSAFXALPWCS-UHFFFAOYSA-N 237.299 1.231 0 40 BDAB C[C@H]1CN(C(=O)c2cc(F)cc(F)c2)CCN1 67799603 KUZQWBHBISYFMG-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB NC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 12977770 OJLOIQFJSNMMPJ-UHFFFAOYSA-N 247.298 1.803 0 40 BDAB CCNC(=O)N[C@H](C)Cc1ccc(O)cc1 48922364 HUMOUDRIVGXNSS-SECBINFHSA-N 222.288 1.642 0 40 BDAB C[C@@H]1CN(C[C@@H]2CCCCN2)C[C@@H](C)O1 19505430 SKVPDLVFYFCTFR-UTUOFQBUSA-N 212.337 1.238 0 40 BDAB C1=CCN(c2ncnc3[nH]cnc23)CC1 95466009 QKYHBFUCSGCJAG-UHFFFAOYSA-N 201.233 1.119 0 40 BDAB CC(C)CCCC[C@H](O)[C@H]1C[C@H](CO)OC1=O 13461760 VPZJYBYUQWBRKZ-UTUOFQBUSA-N 244.331 1.488 0 40 BDAB CCOCc1nc([C@@H]2CCCCCN2)no1 96001520 FZGGLOHFMLBXPM-VIFPVBQESA-N 225.292 1.811 0 40 BDAB CN1CCC(NC(=O)/C=C/c2ccccc2)CC1 39020716 OSTOHNBAMSVMPO-BQYQJAHWSA-N 244.338 1.910 0 40 BDAB CNc1ncc(CNCc2ccccn2)cn1 62717478 DQCXGDRSWRNQEJ-UHFFFAOYSA-N 229.287 1.203 0 40 BDAB COc1cccc(OCc2nnc(S)[nH]2)c1 26509214 PXGDNGLTTBDISF-UHFFFAOYSA-N 237.284 1.681 0 40 BDAB CCC(=O)N1CCN(c2ccccc2N)CC1 4682324 ASYRQDVFBNFFKQ-UHFFFAOYSA-N 233.315 1.327 0 40 BDAB COc1cc2c(cc1O)C1=CC(=O)O[C@@H]1CC2 14611388 YSIXDHZMGCCQOK-LLVKDONJSA-N 232.235 1.656 0 40 BDAB biogenic O=C(Nc1cc[nH]n1)c1cc(C2CC2)[nH]n1 66456974 RMEIIJUSVLWMAD-UHFFFAOYSA-N 217.232 1.263 0 40 BDAB O=C(O)c1cnc2c(Br)cccn12 97758541 IGHXXXOPUINBRQ-UHFFFAOYSA-N 241.044 1.795 0 40 BDAB CN(C(=O)[C@H]1CCCNC1)c1ccccn1 19814201 PEIWRUJHPWMHLY-JTQLQIEISA-N 219.288 1.044 0 40 BDAB CCOCCN1CCCC[C@H]1[C@@H](O)CC 71920055 ZHHJFRXPADBSCU-RYUDHWBXSA-N 215.337 1.648 0 40 BDAB Cc1noc(C)c1[C@H](C)N1CCC(=O)NC1=O 94204931 RINYZVPMSIPRRN-ZETCQYMHSA-N 237.259 1.294 0 40 BDAB COc1ncccc1C(=O)OCc1nccn1C 91108648 WJGXPWSFDMCULL-UHFFFAOYSA-N 247.254 1.181 0 40 BDAB CN(CCC(=O)O)C(=O)CC[C@@H]1CCCCO1 69385659 HIYNAHVULBFQLJ-JTQLQIEISA-N 243.303 1.269 0 40 BDAB CC1(CO)CCN(c2ccccc2N)CC1 403049521 JYSDAJILTNQPMU-UHFFFAOYSA-N 220.316 1.868 0 40 BDAB CN1C(=O)C[C@@H](N)[C@H]1c1ccc(Cl)c(F)c1 69797818 DWDALBJLKHZRND-MWLCHTKSSA-N 242.681 1.710 0 40 BDAB in-vitro CCc1ccsc1CNc1nnnn1C 87311085 XMQYPOSPGDHEBJ-UHFFFAOYSA-N 223.305 1.446 0 40 BDAB CCOc1ccc(CNC(=O)[C@H]2N=c3ccc(OC)cc3=C2NC(=O)c2ccccc2)cc1 92542748 DZSFNZYMEDSBSY-VIFPVBQESA-N 443.503 1.950 0 40 BDAB Cc1nc(S[C@H](C)C(=O)N(C)C)oc1C 95949055 NWQPZIOXHKYBBH-MRVPVSSYSA-N 228.317 1.860 0 40 BDAB C[C@@H]1C=CC[C@@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]21 408673969 WQHMAWVQKKOQCU-WISYIIOYSA-N 249.310 1.363 0 40 BDAB CC(=O)N[C@H]1CCc2ccc(F)cc2C1 66323453 HHMZIDJIYLVREV-LBPRGKRZSA-N 207.248 1.819 0 40 BDAB CN(C)C[C@@H]1COc2ccccc2[C@@H]1N 62702158 GHGQETRMMUTEAD-BXKDBHETSA-N 206.289 1.257 0 40 BDAB CN(CC(=O)O)Cc1c(F)cccc1Cl 32016120 ZPEMFFGEWPDKRO-UHFFFAOYSA-N 231.654 1.996 0 40 BDAB Cc1ccc(NC(=O)c2cc(N)nn2C)c(F)c1 408716407 MQWCNLBNQICZBY-UHFFFAOYSA-N 248.261 1.702 0 40 BDAB O[C@@H]1CCCN(c2nc3cccnc3s2)C1 409423507 SCZXDZNHUBXHGD-MRVPVSSYSA-N 235.312 1.652 0 40 BDAB Oc1cc([C@H]2CCNC2)nc(-c2ccncc2)n1 72343641 JPAJCSLQFRUMNK-JTQLQIEISA-N 242.282 1.321 0 40 BDAB CCn1nnc(NCc2ccc(F)cc2)n1 32617130 YDNPLPZQRSNODZ-UHFFFAOYSA-N 221.239 1.444 0 40 BDAB CCN(C(=O)[C@H](C)N)[C@@H]1CCCC[C@@H]1N(C)C 79407254 KEBPBVLTDLEJFZ-SDDRHHMPSA-N 241.379 1.055 0 40 BDAB CN1C(=O)[C@@H](N)[C@H]1c1ccc(Cl)cc1 72228282 QZJGSLDHBOPDRJ-DTWKUNHWSA-N 210.664 1.180 0 40 BDAB C[C@@H](O)CCN(C)C(=O)Nc1cccnc1 75500914 GOLBHQMQLMOWHQ-SECBINFHSA-N 223.276 1.316 0 40 BDAB OCCO[C@H]1CCCN(Cc2ccccc2)C1 79390540 VYINATSXGHFSQT-AWEZNQCLSA-N 235.327 1.660 0 40 BDAB C[C@H](C(=O)O)C(=O)N[C@H](C)c1ccccc1 77331810 OVBPNOUXVVFRJK-DTWKUNHWSA-N 221.256 1.585 0 40 BDAB CC(C)(O)c1ncc(Br)cn1 72192340 MLMQILHYEBYWHX-UHFFFAOYSA-N 217.066 1.467 0 40 BDAB O=C(O)[C@@H]1CCCN(c2ncc(Cl)cn2)C1 72203014 CGIGXFWDPDACMC-SSDOTTSWSA-N 241.678 1.431 0 40 BDAB CNc1ccccc1-c1cc(C(=O)OC)n[nH]1 72482164 VECVOSDTLSLBSJ-UHFFFAOYSA-N 231.255 1.905 0 40 BDAB COC(=O)c1ccc(N2CCN(C)[C@H](C)C2)cc1 77011492 OYEUPRPCCUJZEP-LLVKDONJSA-N 248.326 1.614 0 40 BDAB NCc1nc(Cc2ccccc2F)no1 49671263 MNYLAJULJTYTES-UHFFFAOYSA-N 207.208 1.258 0 40 BDAB COc1ccc(C)cc1NC(=O)c1cn[nH]n1 48889160 FVZPFFVDCDTYNV-UHFFFAOYSA-N 232.243 1.374 0 40 BDAB CC(=O)NC[C@@H](n1cccn1)C(F)(F)F 528449131 DVHZUDYALSSPSY-SSDOTTSWSA-N 221.182 1.123 0 40 BDAB CCOC(=O)c1cc2ccncc2c(=O)o1 47476149 LZYSALYFJXLEMF-UHFFFAOYSA-N 219.196 1.365 0 40 BDAB O=C(NCc1cccc(Cl)c1)c1cnn[nH]1 88330200 PPCMVIVPIRUBDW-UHFFFAOYSA-N 236.662 1.388 0 40 BDAB Cc1cc(C(=O)NCCc2cncnc2)c(C)o1 225587237 QRVIPBLGYZIFGJ-UHFFFAOYSA-N 245.282 1.659 0 40 BDAB CC(C)=CCNC(=O)NCC[C@@H]1CCCO1 225620008 CGCPYDLYANGKIZ-NSHDSACASA-N 226.320 1.821 0 40 BDAB Cc1cc(Br)cnc1NCCCO 42783958 BYJZDSBJHJMJQN-UHFFFAOYSA-N 245.120 1.947 0 40 BDAB c1cc(-c2noc(C[C@H]3CCNC3)n2)ccn1 83071466 JYFBAWHCSUCJEQ-SECBINFHSA-N 230.271 1.284 0 40 BDAB CC[C@H]([C@H](O)c1cccc(F)c1)S(C)(=O)=O 96519497 XEKIHNPWSOATBJ-GHMZBOCLSA-N 246.303 1.682 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@H]1c1cccc(F)c1 96510144 YWAPHBVHJRKLEX-VHSXEESVSA-N 214.261 1.726 0 40 BDAB CCC[C@@H](N)CN(C)Cc1cnn(CC)c1C 96523982 URNFMRIQVWHJJU-CYBMUJFWSA-N 238.379 1.771 0 40 BDAB O=Cc1nc(Br)c(C=O)s1 237975170 DHOJCGMNPNKTIN-UHFFFAOYSA-N 220.047 1.531 0 40 BDAB NCC1=CCCN(Cc2ccccc2)C1 90608708 ANFFEGIUXFJRJN-UHFFFAOYSA-N 202.301 1.777 0 40 BDAB O=C1c2cccc(F)c2CN1[C@@H]1CCNC1 98213961 KKEJUPUDAHEFJT-MRVPVSSYSA-N 220.247 1.143 0 40 BDAB CCc1cc(N2CCNCC2)nc(C2CC2)n1 96516918 WCGZGYGIRORZRQ-UHFFFAOYSA-N 232.331 1.326 0 40 BDAB O=C(Nc1cnccn1)[C@@H]1C[C@H]1C1CC1 96503233 DNOYLYWIPPIOFB-DTWKUNHWSA-N 203.245 1.461 0 40 BDAB CO[C@H]1[C@H]2CC[C@H]1N(c1ncccn1)C2 247931300 GCLAMMRSPXUUKQ-AEJSXWLSSA-N 205.261 1.090 0 40 BDAB C[C@H](C1CCC(F)CC1)N1C(=O)CN(C)C1=O 663325453 XAKLFIZOUIVMJI-XNWIYYODSA-N 242.294 1.797 0 40 BDAB CC(C)Cc1cc(C(=O)NC(C)C)[nH]n1 65437670 UIZSQQYPQWKIKD-UHFFFAOYSA-N 209.293 1.746 0 40 BDAB NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1 685937804 SKQTYNBUNVXWIJ-UHFFFAOYSA-N 231.207 1.744 0 40 BDAB O=C([C@H]1CCOC1)N1CCc2ccccc21 69313339 LLTGFSUWMZOWBF-NSHDSACASA-N 217.268 1.612 0 40 BDAB CNCCN(C)[C@H]1C[C@@H]1c1ccccc1 886840142 URHFJBWMXBLWOE-OLZOCXBDSA-N 204.317 1.694 0 40 BDAB COC[C@H](O)CN(C)[C@@H]1CCC[C@H]1SC 247818309 CDPMAKQXGFJHBI-GMTAPVOTSA-N 233.377 1.210 0 40 BDAB COCCSCC(=O)N1CCCC[C@H]1C 40506145 OQXOVVCYGIIREG-SNVBAGLBSA-N 231.361 1.767 0 40 BDAB CN[C@H]1CC[C@H](N(C(C)=O)C(C)C)CC1 248008422 QEJLWFXNQCTMFB-HAQNSBGRSA-N 212.337 1.774 0 40 BDAB O=C(O)[C@H](C[C@@H]1CCCN1)C(F)(F)F 12955139 MQCUMEAGVJMGBO-WDSKDSINSA-N 211.183 1.392 0 40 BDAB CCOC(=O)CC(=O)Nc1ccccc1OC 5325406 QNWUGAACEIPYNJ-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB Cc1cccc(Nc2c(O)nc[nH]c2=O)c1 17316406 SGWSEJNOAIIBEF-UHFFFAOYSA-N 217.228 1.528 0 40 BDAB CC(=O)O[C@H]1CCC[C@@H]1[C@@H](C)OC(C)=O 1710035 OBLZDLZVYUFBBY-ONOSFVFSSA-N 214.261 1.670 0 40 BDAB NC[C@@H](O)CNc1ccccc1Br 5162266 SFEBOPIYELCDSW-SSDOTTSWSA-N 245.120 1.181 0 40 BDAB Cc1nccc([C@@]2(C)CCCN(CCO)C2)n1 205678360 JIWNTMGVMMBXDD-ZDUSSCGKSA-N 235.331 1.131 0 40 BDAB O=c1[nH][nH]c(=S)n1[C@@H]1C[C@H]2C=C[C@@H]1C2 4289394 QNCBQOLWILOYNR-RRKCRQDMSA-N 209.274 1.371 0 40 BDAB O=C(O)[C@@H](O)CSCc1ccccc1 34120108 YKCLLBKUBRUEQB-VIFPVBQESA-N 212.270 1.365 0 40 BDAB in-vitro CCOC(=O)Cn1ncc2ccccc21 50524614 CWBPDAREDFJTOB-UHFFFAOYSA-N 204.229 1.599 0 40 BDAB in-vitro COc1cc(C(=O)O)c2cccnc2c1 1775937736 HPEQKURIYBHKRZ-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CN(Cc1ccccc1)Cc1cc(O)nc(O)n1 408731657 OMVYNGIWKYCWOO-UHFFFAOYSA-N 245.282 1.520 0 40 BDAB CC(=O)OCCn1nc(C)c2ccccc2c1=O 52754 FYXQRWJKYUIKAI-UHFFFAOYSA-N 246.266 1.268 0 40 BDAB Fc1cnc(O[C@H]2CCSC2)nc1 585651811 QPHQSMKQLGUIBA-ZETCQYMHSA-N 200.238 1.500 0 40 BDAB O=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 100002528 NTUMBFHGMUZUBG-WPMGSTCASA-N 247.298 1.658 0 40 BDAB CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1 98001 YYTYIUAYFBFKHX-UHFFFAOYSA-N 214.309 1.533 0 40 BDAB biogenic,in-vitro O=C(NC[C@@H]1CCCO1)[C@H]1C[C@H]2C=C[C@H]1C2 102254276 JDKGICGDAUISTQ-BJDJZHNGSA-N 221.300 1.494 0 40 BDAB CONC(=O)COc1ccc(C)cc1C 32903575 DYQYGRSCBWKZKQ-UHFFFAOYSA-N 209.245 1.360 0 40 BDAB COC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 32901241 WQKJGZODAMOADG-SECBINFHSA-N 237.255 1.305 0 40 BDAB Cc1cccc(NC(=O)N[C@@H](C)C(=O)O)c1C 545131 GQPDBMOZHXFOFJ-VIFPVBQESA-N 236.271 1.898 0 40 BDAB N=C(c1n[nH]nc1Cl)N1CCCCC1 204332 MHRPMSWLSCXQPQ-UHFFFAOYSA-N 213.672 1.269 0 40 BDAB C[C@@H](NC(=S)NC(C)(C)C)[C@H]1CCCO1 54926859 GNYVSVRAPKDACY-RKDXNWHRSA-N 230.377 1.817 0 40 BDAB C[C@@H]1CN(C(=O)C2(C)CCCC2)C[C@@H]1N(C)C 78895784 NQEFOSUBWHMUDX-NEPJUHHUSA-N 238.375 1.975 0 40 BDAB O=C(CCn1cccc1)Nc1cn[nH]c1 72907330 WUQBCWMVCVEPIV-UHFFFAOYSA-N 204.233 1.240 0 40 BDAB Fc1cc(I)cnc1F 35569352 ZNLTYQPDGSUUGG-UHFFFAOYSA-N 240.978 1.964 0 40 BDAB C[C@H](c1cccnc1)N1C(=O)C=CC1=O 35692237 YGOGYJSXPXKYKW-MRVPVSSYSA-N 202.213 1.068 0 40 BDAB COc1cc(OC)c2cc(C(N)=O)n(C)c2c1 8416983 HHPARQMLLYPQGT-UHFFFAOYSA-N 234.255 1.294 0 40 BDAB Cc1cccn2cc(CN3CCC[C@@H](O)C3)nc12 44871123 JSAJWKYNNJRMFI-CYBMUJFWSA-N 245.326 1.599 0 40 BDAB Cc1cc(CN(C)C(=O)NCC2CCC2)no1 44971420 XPWBEALWRJRUSV-UHFFFAOYSA-N 237.303 1.925 0 40 BDAB O=C(NCCN1CCCCCC1)C1CCC1 58394339 RGPOXKGZSBOQHI-UHFFFAOYSA-N 224.348 1.779 0 40 BDAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2nc[nH]n2)C1(C)C 26259197 WRORRXUMVNONTP-IUCAKERBSA-N 234.303 1.982 0 40 BDAB Nc1c(-c2ccncc2)nc2ccccn12 36222000 WOOYYFOUNCBKTP-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB in-vitro CN(C1CC1)[C@@H]1CCCC[C@H]1NCC(=O)O 101677388 YXUKLOBWSFZEGE-GHMZBOCLSA-N 226.320 1.066 0 40 BDAB N[C@@H]1CCN(Cc2c(F)cccc2F)C1 50227822 WGGZDWMOHFVBHY-MRVPVSSYSA-N 212.243 1.498 0 40 BDAB C[C@@](N)(C(=O)O)c1ccccc1Br 19507543 DAXRBOWHPVLCTN-VIFPVBQESA-N 244.088 1.708 0 40 BDAB biogenic,in-vitro COC(=O)[C@H]1O[C@]1(C)c1cccc(C)c1 59442553 DJBVZBCKZBTHDC-ZYHUDNBSSA-N 206.241 1.782 0 40 BDAB CC(C)[C@H](NCC(N)=O)c1cccs1 29189695 ZJFAZVDXZOVMBO-JTQLQIEISA-N 212.318 1.520 0 40 BDAB Cc1cc(C)n(Cn2nc(N)cc2C)n1 2535123 IPPXEGXFUZPRBJ-UHFFFAOYSA-N 205.265 1.093 0 40 BDAB O=C(O)c1cc2nccc(-c3ccco3)n2n1 2537107 WVANFBWIAZCONH-UHFFFAOYSA-N 229.195 1.688 0 40 BDAB CCOC(=O)CNC(=O)c1cccnc1Cl 2736967 ZQQDHFAYRYGGSS-UHFFFAOYSA-N 242.662 1.028 0 40 BDAB Cc1csc(C(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)c1 101453304 PAWGIMDGLAHYCJ-JGVFFNPUSA-N 237.280 1.196 0 40 BDAB O=C(N[C@H]1CCN2CCCC[C@H]12)c1ccco1 46995100 FOXWULJUWSIXDG-WDEREUQCSA-N 234.299 1.636 0 40 BDAB CN[C@H](CN)c1cccc(Br)c1 50269851 WPDPRPXAAYBHCN-SECBINFHSA-N 229.121 1.668 0 40 BDAB CC[C@@H](C)NC(=O)N1C[C@H](C)O[C@H](C)C1 20573116 JOKBCVQIMJGPND-BBBLOLIVSA-N 214.309 1.604 0 40 BDAB C[C@H](c1ccccc1F)S(N)(=O)=O 50350318 UZOWUHHJJKCKOY-ZCFIWIBFSA-N 203.238 1.175 0 40 BDAB CCn1cc(C(=O)NC)c(=O)c2ccc(C)nc21 3304482 LPCDWSAJCBQRFC-UHFFFAOYSA-N 245.282 1.084 0 40 BDAB CC(C)(CN)c1ccc2c(c1)OCCO2 37934540 SLTKFVZHYFPVML-UHFFFAOYSA-N 207.273 1.694 0 40 BDAB in-vitro C[C@@H](O)CN[C@@H]1CSCCc2ccccc21 95419033 PJMILUCFVQNPJP-ZWNOBZJWSA-N 237.368 1.987 0 40 BDAB Cc1ccc(-n2c(C)n[nH]c2=O)cc1C 65394121 UODUJHLKMGCNNU-UHFFFAOYSA-N 203.245 1.486 0 40 BDAB C[C@H]1CN(C(=O)c2cccc(F)c2)CCO1 12973464 BCHZTRDIKYDOID-VIFPVBQESA-N 223.247 1.687 0 40 BDAB Cc1nccn1Cc1ccccc1C(=O)O 19735637 XNOSBUCGOSKJTR-UHFFFAOYSA-N 216.240 1.938 0 40 BDAB OCCNCCNCc1c(F)cccc1Cl 23255773 MBPUQIBMIDJFEF-UHFFFAOYSA-N 246.713 1.151 0 40 BDAB C[C@@]1(C(=O)C2=NNC[C@@H]2c2ccccc2)CO1 4844025 GRMLSWNXTZJLAQ-MFKMUULPSA-N 230.267 1.087 0 40 BDAB CCCC(=O)OCC(O)COC(=O)CCC 5819616 KBWFWZJNPVZRRG-UHFFFAOYSA-N 232.276 1.034 0 40 BDAB in-vitro C[C@H]1CN(CC2CCCC2)CCN1C[C@@H](C)O 71864532 NXHMGKAEFFOXRS-QWHCGFSZSA-N 240.391 1.564 0 40 BDAB C[C@@H](CNC(=O)C1(c2ccccc2)CC1)N(C)C 71804278 ANKGLEKBPCWZHC-LBPRGKRZSA-N 246.354 1.785 0 40 BDAB CCc1cccc(NC(=O)C2(N)CC2)c1 83833940 SVDKPEGIBJJJQR-UHFFFAOYSA-N 204.273 1.679 0 40 BDAB Cc1ccnc(C2CN(c3ncccn3)C2)n1 72381831 JRFHETFBISGMGA-UHFFFAOYSA-N 227.271 1.179 0 40 BDAB C[C@H](SC1=N[C@H](C)CS1)C(N)=O 89522571 OCIRASJWGBMTRC-UHNVWZDZSA-N 204.320 1.085 0 40 BDAB CN(C)c1ccc2ccc(C(=O)O)cc2n1 26507231 NCUBRSBVNOTFJX-UHFFFAOYSA-N 216.240 1.999 0 40 BDAB CN(C)c1ccc2cccc(C(=O)O)c2n1 26507248 FCVLPXNGMXUEER-UHFFFAOYSA-N 216.240 1.999 0 40 BDAB Nc1cnc(N2CCOCC2)c(Cl)c1 82533889 OWXAIDVXSIUTRU-UHFFFAOYSA-N 213.668 1.154 0 40 BDAB Cc1cc(O)cc(C(=O)N2CCNC(C)(C)C2)c1 95997809 JBXKWYFDOBGNKV-UHFFFAOYSA-N 248.326 1.525 0 40 BDAB O=C(O)COc1ccc(-c2csnn2)cc1 72324011 ATIGNJDSYXLIRT-UHFFFAOYSA-N 236.252 1.669 0 40 BDAB O=C(O)CCC(=O)NCc1ccc(F)cc1 213860 YLYOXEZXNYUXJV-UHFFFAOYSA-N 225.219 1.307 0 40 BDAB CC[C@]1(C(=O)O)CCN1C(=O)OC(C)(C)C 39102884 KHAXSWWLZMHRON-LLVKDONJSA-N 229.276 1.861 0 40 BDAB COCc1nc(S)sc1C(=O)OC 34927090 GPDNWNDXSLDBNA-UHFFFAOYSA-N 219.287 1.365 0 40 BDAB O=C(O)/C=C/C(=O)O[C@H]1C[C@@H]2CC[C@H]1C2 4503286 LYWHMRGFYPLVAT-ORDVQYNKSA-N 210.229 1.359 0 40 BDAB CCOC(=O)C(=O)[C@H]1CCC[C@H](C)C1=O 31601890 GNGXPOLCIGNAFB-YUMQZZPRSA-N 212.245 1.124 0 40 BDAB Nc1cn(-c2ccccc2C(F)(F)F)nn1 76068751 KXKYZASJQFHMHQ-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB C[C@H](c1nccs1)N(C)CC(=O)O 74213566 QBEAPTYHLGDRRH-ZCFIWIBFSA-N 200.263 1.221 0 40 BDAB Cc1cnc(N(C)CCc2ccncc2)nc1 125254727 XZYUQCPVUILTMR-UHFFFAOYSA-N 228.299 1.859 0 40 BDAB Cc1nc(CNC(=O)c2cccc(F)c2)no1 33656363 PTSCGYQHZRMGJE-UHFFFAOYSA-N 235.218 1.447 0 40 BDAB CC(=O)Nc1nc(C)c2c(n1)CCCC2 32859869 IAKZTJRAXSULMG-UHFFFAOYSA-N 205.261 1.622 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@]2(C[C@H]2N)C1 76675075 UBFVBBDUCZLJAJ-BXKDBHETSA-N 226.320 1.735 0 40 BDAB COC(=O)/C(=C\N(C)C)c1ccccc1F 78502941 PMXVEQZJUIHWRH-NTMALXAHSA-N 223.247 1.901 0 40 BDAB c1cncc(-c2cncc([C@H]3CCCN3)n2)c1 72386804 FJKVJEUNENHKFL-LLVKDONJSA-N 226.283 1.963 0 40 BDAB Clc1ccccc1C[C@@H]1CNCCO1 71518402 UEJPPPXUQJCYHS-SNVBAGLBSA-N 211.692 1.871 0 40 BDAB COC(=O)[C@@H]1CCN[C@@H]1c1ccccc1 75606072 CQACFNSKPYNJEE-GHMZBOCLSA-N 205.257 1.510 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@H](c2ccccc2F)C1 74035290 FXTYOZCCTHLMNV-NXEZZACHSA-N 223.247 1.556 0 40 BDAB NCCCCCCN1C(=O)c2ccccc2C1=O 44367434 UVCWESYZMOPBTO-UHFFFAOYSA-N 246.310 1.802 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CN 223263547 AMKQULRTFZIKRO-YUMQZZPRSA-N 200.282 1.248 0 40 BDAB CCOC(=O)c1c(CC(C)C)n[nH]c1O 225809372 PICZCSSWINHKQX-UHFFFAOYSA-N 212.249 1.491 0 40 BDAB CC(C)C(=O)N1CC[C@]2(CCCNC2)C1 96268806 LZTILEGDGLJYTD-LBPRGKRZSA-N 210.321 1.245 0 40 BDAB Cc1ncc(CN2CC[C@H](c3ccn[nH]3)C2)cn1 257240359 HTCNBLDDFNVIRA-LBPRGKRZSA-N 243.314 1.498 0 40 BDAB Cc1cc(N2CCOCC2)nc2c(N)cccc12 258340481 TUYNOHPHKLOZQZ-UHFFFAOYSA-N 243.310 1.962 0 40 BDAB OCCn1ccc(NCc2cccc(F)c2)n1 256049821 BPTPGCPOGYNSCF-UHFFFAOYSA-N 235.262 1.627 0 40 BDAB N[C@H]1CCCc2c1ccc(=O)n2C(F)F 252479633 BJAPXXAVJUFPFY-ZETCQYMHSA-N 214.215 1.580 0 40 BDAB COCCN1CC[C@H](c2nc(C)c[nH]2)C1 257310118 UDTKXOPPLHVMDV-JTQLQIEISA-N 209.293 1.154 0 40 BDAB CC(C)n1nc(N)cc1C(=O)NCc1ccco1 685936586 IQIDSEXEVPMCCW-UHFFFAOYSA-N 248.286 1.569 0 40 BDAB C[C@H](C1CC1)N(C1CC1)[C@@H]1CNCC[C@]1(C)O 685936118 FYAXTXJNIYAOCQ-HONMWMINSA-N 238.375 1.362 0 40 BDAB COCCCNc1ccc(N)cc1C(=O)O 37930795 QPHCRIVJAHWSLI-UHFFFAOYSA-N 224.260 1.415 0 40 BDAB CCNC(=O)NC(C)(C)C(=O)N[C@@H](C)C(C)C 84791066 YLMKPQDGHZSSQV-VIFPVBQESA-N 243.351 1.245 0 40 BDAB CCOC(=O)CC(=O)c1sc(C)nc1C 82589231 JTEOKENTXPZDLU-UHFFFAOYSA-N 227.285 1.896 0 40 BDAB in-vitro Nc1ccc(S(=O)(=O)C(F)F)cc1F 88066354 NSHYTOOADGLXEH-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB CCN(CC(=O)O)C(=O)[C@H]1CCC[C@H](C)C1 95970040 IZKPFXKNJGAXLS-UWVGGRQHSA-N 227.304 1.746 0 40 BDAB O=C(c1ccc[nH]1)N1CCCC[C@H]1c1nc[nH]n1 95983122 VZZAOLJXLBOBBB-JTQLQIEISA-N 245.286 1.500 0 40 BDAB O=C(NC1=NCCS1)[C@@H]1CC=CCC1 6879700 HOBOQBWVGHACSJ-MRVPVSSYSA-N 210.302 1.562 0 40 BDAB C[C@H]1CCC[C@@H](NCCOCCO)C1 8535451 CYJQGFVAZFPMCJ-WDEREUQCSA-N 201.310 1.164 0 40 BDAB C[C@H]1C(=O)Nc2nc(Cl)nc(Cl)c21 238436918 GOPNSKQGMOHPCL-UWTATZPHSA-N 218.043 1.839 0 40 BDAB CC(C)(O)c1cn(C2CCSCC2)nn1 669487375 YMNCXKCXIDFDSP-UHFFFAOYSA-N 227.333 1.574 0 40 BDAB CC(C)(C)C(=O)N1CC[C@@H](Oc2ccncn2)C1 575605384 KJHIKPVVTZNARO-SNVBAGLBSA-N 249.314 1.502 0 40 BDAB CC(=O)N[C@@H](C)C(=O)CCCC[C@H](C)C(=O)O 31166912 UALLEVOGEQZKSX-IUCAKERBSA-N 243.303 1.361 0 40 BDAB biogenic,in-vitro O=C(O)[C@H]1CCCN1C(=O)Cc1cccs1 11890795 AAYIFEJNJRFLKJ-SECBINFHSA-N 239.296 1.366 0 40 BDAB CN(C)C(=O)C1(c2ccc(N)cc2)CC1 163004173 GUVYXABCZFIXMP-UHFFFAOYSA-N 204.273 1.389 0 40 BDAB CN(C)C(=O)CN1CCC[C@@H](c2ccccn2)C1 205701038 ZVUDSIYLERMVKA-GFCCVEGCSA-N 247.342 1.349 0 40 BDAB N=C1NC(=O)[C@@H](CNc2ccccc2)S1 6816339 AKKQTCSVWHVVAL-MRVPVSSYSA-N 221.285 1.265 0 40 BDAB CC(C)CNc1nc2ncnc(N)c2[nH]1 1583772 AWNZDMHAIOBFRI-UHFFFAOYSA-N 206.253 1.003 0 40 BDAB in-vitro C[C@@H](Oc1cccc(N)c1)C(=O)N(C)C 20388541 NSAFQVWGBBONME-MRVPVSSYSA-N 208.261 1.124 0 40 BDAB Brc1nnc(-c2ccccc2)nn1 3121609 FMESVOTUQYIPJA-UHFFFAOYSA-N 237.060 1.696 0 40 BDAB CC(C)CNC(=O)c1ccc2c(c1)OCO2 5384292 DRZZIQUIPRBDSD-UHFFFAOYSA-N 221.256 1.801 0 40 BDAB biogenic COc1ccc(C)cc1CN(C)[C@@H](C)C(N)=O 7691853 WNZPVWVNMSHQQW-JTQLQIEISA-N 236.315 1.309 0 40 BDAB O=C1CNC(=S)N1CCCc1ccccc1 4940188 AKAOUSMHZXIMCS-UHFFFAOYSA-N 234.324 1.336 0 40 BDAB c1ccc2c(c1)C[C@H](CN1CCOCC1)O2 20266899 QUIXCRMRBSOKTP-GFCCVEGCSA-N 219.284 1.322 0 40 BDAB CN(C)[C@H](CNC(=O)c1cccs1)C1CC1 40555204 ZYMDCUZOLOCHED-SNVBAGLBSA-N 238.356 1.818 0 40 BDAB CNc1snc(C)c1C(=O)NC[C@@H]1C[C@@H]1C 40523788 XRKSPFAEEXRNBF-XPUUQOCRSA-N 239.344 1.879 0 40 BDAB Cc1cc(C)nc(NC(=O)C2CCC2)n1 32859931 FJSOILVPKCINOQ-UHFFFAOYSA-N 205.261 1.832 0 40 BDAB CC(C)c1ccc(C(=O)Nc2nnnn2C)cc1 514965 ZYAUKLCKZQXOJD-UHFFFAOYSA-N 245.286 1.586 0 40 BDAB CC(C)[C@H](C)NC(=O)CCn1cccn1 47667232 NFASIEQSOIBVPE-JTQLQIEISA-N 209.293 1.434 0 40 BDAB C[C@@]12CC=CC[C@@H]1C(=O)N(c1nccs1)C2=O 616671 OEUOZRFPYCRANJ-PRHODGIISA-N 248.307 1.989 0 40 BDAB COc1cc(O)cc(OC)c1CC(C)=O 1681515 PSOSBAWVFAPART-UHFFFAOYSA-N 210.229 1.541 0 40 BDAB CNC[C@@H]1CCCC[C@@]1(O)c1cccc(O)c1 2525892 CJXNQQLTDXASSR-GXTWGEPZSA-N 235.327 1.989 0 40 BDAB in-vitro CCN1CCC[C@H]1CNC(=S)NC(C)C 35082190 GSZOSBINJZBPNT-JTQLQIEISA-N 229.393 1.343 0 40 BDAB CONC(=O)c1cc(C2CC2)nc2onc(C)c12 25825948 LIRBDEAOHCJMBN-UHFFFAOYSA-N 247.254 1.700 0 40 BDAB O=C(NCC1CC1)c1cccc(Cl)n1 51072549 RFLBQSUYIQMXSF-UHFFFAOYSA-N 210.664 1.875 0 40 BDAB CC(=O)N[C@@H](NC(C)C)C(=O)c1ccccc1 26770682 MPBIVTTULDRGDT-CYBMUJFWSA-N 234.299 1.330 0 40 BDAB CSCC[C@@H](N)C(=O)OC(C)(C)C 57933694 MOJADIHIJINDQF-SSDOTTSWSA-N 205.323 1.409 0 40 BDAB CCN1CCC(NCc2c[nH]nc2C)CC1 38011102 JSAOUXXYRHFEKO-UHFFFAOYSA-N 222.336 1.292 0 40 BDAB Cc1ccccc1CSc1nc(N)nc(N)n1 9114184 MBNBYWGNOKUXQP-UHFFFAOYSA-N 247.327 1.637 0 40 BDAB CNC(=S)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C 4029738 RSYMBSXVFBPIDF-GMSGAONNSA-N 235.356 1.840 0 40 BDAB biogenic C[C@@H](NC(=O)c1cccnc1)C(=O)NC(C)(C)C 49428487 JCUFEULRYMWVPP-SECBINFHSA-N 249.314 1.115 0 40 BDAB CCCC[S@@](=O)c1snnc1C 5178044 UZQJYSZUYSSLTP-LBPRGKRZSA-N 204.320 1.754 0 40 BDAB O=C(O)[C@@H]1C[C@H]2ON=C(c3ccccc3)[C@H]2C1 6222883 VSFAUFULKMAMRL-GARJFASQSA-N 231.251 1.900 0 40 BDAB Cc1noc(C)c1CN1CCCC[C@@H]1C(N)=O 65462503 WSVATAJUTNZSCG-LLVKDONJSA-N 237.303 1.131 0 40 BDAB O=C(NC[C@H]1CCCO1)c1cccnc1Cl 6330392 QHAIHCMNTWQEDX-MRVPVSSYSA-N 240.690 1.644 0 40 BDAB CC(C)CCC(=O)N1CCC[C@@H](N(C)C)C1 65516520 JJLLLFJQXKQHLJ-GFCCVEGCSA-N 226.364 1.975 0 40 BDAB NC[C@@H](c1cccc(F)c1)N1CCOCC1 19771637 HQHPLUZEYNYOLB-LBPRGKRZSA-N 224.279 1.158 0 40 BDAB in-vitro CCN(CC)C(=O)N[C@H](CO)c1ccccc1 95431103 DXOKXHCZMZUPOX-GFCCVEGCSA-N 236.315 1.771 0 40 BDAB O=C(O)CCCn1nc2ccccc2n1 5519773 MBYDJZFBIGPCLI-UHFFFAOYSA-N 205.217 1.296 0 40 BDAB CC(C)NC(=O)C(=O)NCCC1CCCC1 4700265 WUYAHVYBPBXSLX-UHFFFAOYSA-N 226.320 1.208 0 40 BDAB O=c1[nH]c2cc(Cl)nc(Cl)c2[nH]1 91301675 GOBSCYOMGGGJOG-UHFFFAOYSA-N 204.016 1.558 0 40 BDAB in-vitro Sc1nncn1-c1ccc2c(c1)OCO2 16970438 ULYBJZJKFSGGMV-UHFFFAOYSA-N 221.241 1.285 0 40 BDAB C[C@@H]1CCCN(Cn2nc3ccccn3c2=O)C1 9724899 OHZAHZXGZZFVOX-LLVKDONJSA-N 246.314 1.185 0 40 BDAB Cc1cc(C(=O)N2CCCC2(C)C)no1 72242411 VZYHEQUQXAJCIB-UHFFFAOYSA-N 208.261 1.998 0 40 BDAB CC[C@H](CO)NC(=O)Nc1cccc(C)n1 97142832 MLBYDUIVBAPURL-SECBINFHSA-N 223.276 1.282 0 40 BDAB O=C1c2c(F)cccc2CN1[C@H]1CCCNC1 98213884 RYGPHGGLQSSLRM-JTQLQIEISA-N 234.274 1.534 0 40 BDAB CC(Cc1cccc(F)c1)(C(=O)O)C(=O)O 95347856 KBRFXQNXOJLPLQ-UHFFFAOYSA-N 226.203 1.544 0 40 BDAB in-vitro CCN1C[C@@H](C)C(=O)N(Cc2cccnc2)C1=O 75110939 XMSLFMMUCHEESD-SNVBAGLBSA-N 247.298 1.502 0 40 BDAB CCOC(=O)c1ccc(CC(=O)O)cc1 39169359 FWDNFSHDHQPHIP-UHFFFAOYSA-N 208.213 1.490 0 40 BDAB C1CNC[C@H](CCCN2CCOCC2)C1 34449400 AQXWAAMFWWPWLC-LBPRGKRZSA-N 212.337 1.098 0 40 BDAB CCn1ncc(CN2CCC[C@H](O)C2)c1C 72397794 WLKLPPPHQXKGSY-LBPRGKRZSA-N 223.320 1.168 0 40 BDAB CCOC(=O)c1cnn([C@@H](CC)C(=O)O)c1 133351931 OGDHODYRCRTRPX-QMMMGPOBSA-N 226.232 1.096 0 40 BDAB O=C(O)c1cccn(OCc2ccccc2)c1=O 41670643 FIDOWNLADQLZSK-UHFFFAOYSA-N 245.234 1.175 0 40 BDAB NC[C@H](c1ccc(F)cc1)n1cccn1 42915810 AONZIMXHSVGVLE-LLVKDONJSA-N 205.236 1.570 0 40 BDAB CC(C)n1ccc2c(cnc3ccnn32)c1=O 40387503 VWHUSBWFWUYXET-UHFFFAOYSA-N 228.255 1.625 0 40 BDAB NCC1([C@@H](O)c2ccccc2F)CCOCC1 85395858 RYBWTAGPZNRAHK-LBPRGKRZSA-N 239.290 1.615 0 40 BDAB CC(C)CCS(=O)(=O)N[C@@H]1CCCC[C@H]1N 82629191 XBIVSUOIHCQCKI-GHMZBOCLSA-N 248.392 1.222 0 40 BDAB Cc1c(N)ccc(CC(=O)O)c1Br 228907488 MXWGTMQARJLGSJ-UHFFFAOYSA-N 244.088 1.967 0 40 BDAB CCOC(=O)c1ccccc1O[C@@H]1CCNC1 42775534 UGSIMJKUAKGRSA-SNVBAGLBSA-N 235.283 1.604 0 40 BDAB O=C(NCC[C@H](O)c1ccco1)c1ccccn1 77110603 FUCWVMDHRJSSQO-NSHDSACASA-N 246.266 1.528 0 40 BDAB CN(C)c1cc(C(=O)NC[C@@H]2CCCO2)ccn1 48015097 WNHIAIPOXKBDAM-NSHDSACASA-N 249.314 1.056 0 40 BDAB O=C(CCc1ccsc1)N[C@@H]1CCCNC1 195542720 DATAXEKJGPBYJM-LLVKDONJSA-N 238.356 1.549 0 40 BDAB Nc1c(Br)cncc1C=O 95769180 ZBWQOHAQWISSDZ-UHFFFAOYSA-N 201.023 1.239 0 40 BDAB Cc1ccccc1N1CC[C@@H](OCCO)C1 96528365 NWFYJLOCDIGOJB-GFCCVEGCSA-N 221.300 1.583 0 40 BDAB Cc1ccc2c(c1)[C@@H](NC(=O)CO)[C@H](C)C2 96004219 PSGVMCRROWZKJA-RNCFNFMXSA-N 219.284 1.337 0 40 BDAB CC1CCC(O)(CN2CCC[C@H](N)C2)CC1 96511430 VSIGLIFPYRJLME-CPCZMJQVSA-N 226.364 1.351 0 40 BDAB Cc1ccc(CN2C[C@@H]3C[C@]3(CN)C2)cc1 96509108 KLKXQMSUZMOTNO-KBPBESRZSA-N 216.328 1.776 0 40 BDAB CC(C)(C)OC(=O)N1CCN[C@H](C2CCC2)C1 95642333 PFXVSTDZWCSQSN-NSHDSACASA-N 240.347 1.995 0 40 BDAB Cc1ccc2c(c1)C(=O)NC1(CCNCC1)O2 95919592 MOARGXZIARPHOT-UHFFFAOYSA-N 232.283 1.197 0 40 BDAB CS(=O)(=O)N(CC1CC1)C1CCCCC1 98009426 YVKWUPBRROQHTC-UHFFFAOYSA-N 231.361 1.991 0 40 BDAB C[C@H](NC(=O)c1ccc(N)s1)C1CC1 256053783 SVNDDVYOJSHKOI-LURJTMIESA-N 210.302 1.859 0 40 BDAB CC1CN(CC(C)(C)N2CCOCC2)C1 639124978 XBZRCHSJCLKGSK-UHFFFAOYSA-N 212.337 1.049 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2NCC(F)(F)[C@H]21 306473818 VIGKFDIPOPFKMG-RQJHMYQMSA-N 234.246 1.213 0 40 BDAB CC(C)NC(=O)Cn1cccc1Br 575410955 TZIIOKMPALXNKO-UHFFFAOYSA-N 245.120 1.775 0 40 BDAB COC(=O)NCC1CCN(c2ccncc2)CC1 70928245 GVZVOTYWCGODPF-UHFFFAOYSA-N 249.314 1.654 0 40 BDAB CC1=Nc2ccc(S(N)(=O)=O)cc2C1(C)C 71789958 SUNQCECYNXLGHJ-UHFFFAOYSA-N 238.312 1.718 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)C=C(C)C)C1 35153282 JLRHDMCPIOSEOO-LLVKDONJSA-N 239.315 1.754 0 40 BDAB C[C@@H](C(=O)N1CCCC1)N1CCSCC1 47992946 TXMQYIOQCGNABG-JTQLQIEISA-N 228.361 1.046 0 40 BDAB Cc1cnn(-c2cc(C)nc3ccnn23)c1 1775985862 DDMGSHKASRDBKC-UHFFFAOYSA-N 213.244 1.532 0 40 BDAB O=C(NCC(F)(F)F)c1cc(Cl)c[nH]1 48429890 AJJKONQECFLQBI-UHFFFAOYSA-N 226.585 1.960 0 40 BDAB C[C@H](CNS(C)(=O)=O)c1ccccc1 48903378 WDTHQKXTLHLNCK-SECBINFHSA-N 213.302 1.339 0 40 BDAB Oc1cncc(C(F)(F)C(F)(F)F)n1 91252463 UHXWNWISPISAMI-UHFFFAOYSA-N 214.093 1.836 0 40 BDAB Cc1noc(CN[C@@H](C)c2ncc(C)s2)n1 96502754 OYJGHIYTUWJEEQ-ZETCQYMHSA-N 238.316 1.994 0 40 BDAB Cc1cc(CN2C[C@H]3CCC[C@@]3(CO)C2)on1 1888843994 KTAXOSMXAMKFGK-YPMHNXCESA-N 236.315 1.577 0 40 BDAB Cc1cccc(NC(=O)[C@H]2CCCO2)n1 5936102 VQXXUXITBWJYET-SECBINFHSA-N 206.245 1.508 0 40 BDAB Cn1ccc(NC(=O)COc2ccccc2F)n1 14899589 MOMWVXYVUUFFMG-UHFFFAOYSA-N 249.245 1.577 0 40 BDAB NC[C@@H](c1ccccn1)N1CCCCCC1 19395042 LQKHGGQOGXXYGW-ZDUSSCGKSA-N 219.332 1.957 0 40 BDAB CNC(=O)[C@](O)(c1ccccc1)C(F)(F)F 3948600 FLRFUUXGMPMDHN-SECBINFHSA-N 233.189 1.183 0 40 BDAB c1cc(C[C@H]2COC3(CCNCC3)C2)ccn1 205674830 MFOLIGOOXGWYAO-CYBMUJFWSA-N 232.327 1.783 0 40 BDAB CNc1nccc([C@H]2CCCCN2C(C)=O)n1 205702337 MWYXDSCKLKGNOT-LLVKDONJSA-N 234.303 1.592 0 40 BDAB Brc1cnccc1O[C@H]1CCNC1 159986102 FECVUASOMYGYRS-ZETCQYMHSA-N 243.104 1.585 0 40 BDAB NC[C@@H](N)c1ccc(C(F)(F)F)cc1 35677116 PUJYRAIIWDESCZ-MRVPVSSYSA-N 204.195 1.664 0 40 BDAB CCCCNC(=O)c1nn(CC)cc1N 2537369 XKVQKFUQCBTUMG-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB CCCc1nnc(NC(=O)C2CC2)s1 40944223 YBPRQURSFPBQPP-UHFFFAOYSA-N 211.290 1.839 0 40 BDAB CNC(=O)NC(=O)CNc1ccccc1Cl 10219955 DBYDOFGPEKRTTP-UHFFFAOYSA-N 241.678 1.208 0 40 BDAB O=C1CC[C@@H](C(=O)Nc2ccc3c(c2)CCC3)N1 32990785 KYHQUCYPKBBNDS-LBPRGKRZSA-N 244.294 1.392 0 40 BDAB CN(Cc1cccc(F)c1)[C@@H]1CC[C@@H]1O 585298180 RFOKHOOEAMMTKD-NEPJUHHUSA-N 209.264 1.781 0 40 BDAB Cc1ccc2nc(CN3CCN[C@@H](C)C3)[nH]c2c1 22122116 PDGUESZIZZKQRT-NSHDSACASA-N 244.342 1.665 0 40 BDAB CN(C)C(=O)[C@@H]1COc2ccc(Cl)cc2C1 32780764 QUKGJOOGHNJDGJ-VIFPVBQESA-N 239.702 1.979 0 40 BDAB Nc1ncccc1C(=O)NC1CCCCC1 50201171 FPBRXQCIJSBIRC-UHFFFAOYSA-N 219.288 1.726 0 40 BDAB C[C@@H]1CCN(C(=O)c2cccc(N)n2)[C@H](C)C1 51752149 USJYKSBVEBTSMP-NXEZZACHSA-N 233.315 1.924 0 40 BDAB C1CCN(CCOC[C@@H]2CCCNC2)CC1 51815194 XBBODWOFXCCCOU-CYBMUJFWSA-N 226.364 1.489 0 40 BDAB Cn1cc(CNC[C@@](C)(O)c2ccccc2)cn1 52098139 MPULJIPOUOTBCW-CQSZACIVSA-N 245.326 1.417 0 40 BDAB COc1ccccc1OCC(=O)NC(C)(C)C 510890 QWSBEZIKCYAJMR-UHFFFAOYSA-N 237.299 1.989 0 40 BDAB Cc1nc(CNC(=O)c2ccccc2)no1 33473320 RJHQYDBGPORZEI-UHFFFAOYSA-N 217.228 1.308 0 40 BDAB CCN(CC)C(=O)Cn1ccc(C(F)(F)F)n1 160137 MSHIYOSDALHYAA-UHFFFAOYSA-N 249.236 1.770 0 40 BDAB C[C@@H](Cc1ccc(O)cc1)NCc1cc[nH]n1 105446793 UUTCZKNWNRLMTK-JTQLQIEISA-N 231.299 1.836 0 40 BDAB CC/C=C(/C)C(=O)N1CCNC(=O)[C@H]1CC 78534974 VOUIRQQUNPATQJ-ABRRARGCSA-N 224.304 1.080 0 40 BDAB Cc1nn(C)cc1C(=O)N[C@@H](C)[C@H]1CCCO1 2779119 HAVOIFCYXBSSRI-GXSJLCMTSA-N 237.303 1.026 0 40 BDAB CC(C)(C)C(=O)N[C@@H](O)C(Cl)(Cl)Cl 3109655 UQHHXDSDEGGFFW-YFKPBYRVSA-N 248.537 1.837 0 40 BDAB CCOC(=O)[C@@H](C)Sc1snnc1C 1385566 RXGJACVLEUVBHT-ZCFIWIBFSA-N 232.330 1.890 0 40 BDAB COc1cc2c(cc1CCN)O[C@@H](C)C2 4426136 TWKGIXJQIPBPSA-QMMMGPOBSA-N 207.273 1.520 0 40 BDAB CCOc1cc2c(cc1OC)CNCC2 4777496 PZNFFJHHTABBMQ-UHFFFAOYSA-N 207.273 1.740 0 40 BDAB Cc1ccc2c(c1)[C@@H](C[C@H](N)C(=O)O)CN2 6276173 BIBNLXCCQWJJRB-WPRPVWTQSA-N 220.272 1.306 0 40 BDAB CN1C[C@@H](c2nc3ccccc3n2C)CC1=O 6665558 FXQVOHMFBXRGQW-VIFPVBQESA-N 229.283 1.519 0 40 BDAB c1cc(C2OCCO2)ccc1C1OCCO1 2490415 KFYUAUKBIGISTN-UHFFFAOYSA-N 222.240 1.777 0 40 BDAB Cc1ccc(N2CCC[C@@H](C(=O)O)C2)nn1 11568010 JLYCQNXYBQSYSI-SECBINFHSA-N 221.260 1.086 0 40 BDAB CC(C)n1ncc2cc(C(=O)NC3CC3)cnc21 11772735 PRBGYRNKMIESCO-UHFFFAOYSA-N 244.298 1.904 0 40 BDAB CC(C)(C)OC(=O)c1cccnc1C(=O)O 59916715 CJNOKBVLGGIMFJ-UHFFFAOYSA-N 223.228 1.735 0 40 BDAB COC(=O)COc1nc2ccccc2cc1C=O 3295218 GILAAPPEZFFTHY-UHFFFAOYSA-N 245.234 1.599 0 40 BDAB Cc1cccc(C(=O)O[C@@H](C)C(N)=O)c1 3442923 HXIVBIQDOXIHNY-QMMMGPOBSA-N 207.229 1.026 0 40 BDAB COCCN1CC[C@H](OC(C)=O)[C@H](C)[C@H]1C 4127447 IJRVCTCXVNZQPX-FOGDFJRCSA-N 229.320 1.295 0 40 BDAB COC(=O)c1cc(Cl)c(OC)cc1N 39340831 FDBZAKKAQHQRLI-UHFFFAOYSA-N 215.636 1.717 0 40 BDAB COC(=O)[C@H]1Oc2ccccc2O[C@@H]1C 4218448 XTEBQNDUKRDKGB-XCBNKYQSSA-N 208.213 1.388 0 40 BDAB O=C1CCN(c2ncnc3sccc23)CCN1 14021272 YBGROCFAOXHCGE-UHFFFAOYSA-N 248.311 1.018 0 40 BDAB CO[C@H](c1ccccc1)[C@H](C)NCCO 4655693 CKNGVACMCYSSFS-JQWIXIFHSA-N 209.289 1.345 0 40 BDAB C[C@@H](CC(=O)NCCS(C)(=O)=O)C(C)(C)C 84636775 HEYOECWCSGCIES-VIFPVBQESA-N 249.376 1.220 0 40 BDAB C[C@@H](C(N)=O)N(C)Cc1cccc(Cl)c1 6975758 TZLVRVGHLBWTIF-QMMMGPOBSA-N 226.707 1.646 0 40 BDAB Nc1nnc(SC[C@H]2CCCCO2)s1 6904543 FFBOLIQUSQQRIV-ZCFIWIBFSA-N 231.346 1.782 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CCCNC2)nc1 19814031 KWGBTPRTFMXLOD-SNVBAGLBSA-N 219.288 1.328 0 40 BDAB in-vitro CCc1noc(COc2c(C)nn(C)c2C)n1 89295431 ZPDQNQWGNKVZHO-UHFFFAOYSA-N 236.275 1.561 0 40 BDAB O=C(NCc1c[nH]cn1)c1cccc(F)c1 84081808 SFDDCDDEZUOBBQ-UHFFFAOYSA-N 219.219 1.479 0 40 BDAB CC(C)(NC(=O)OCc1ccccc1)C(N)=O 98179034 PIIYOXFGVHEMGI-UHFFFAOYSA-N 236.271 1.177 0 40 BDAB O=C(C[C@@H]1CCCO1)NC[C@@H]1CCCS1 89598124 GELDRUXIRGMGMJ-UWVGGRQHSA-N 229.345 1.567 0 40 BDAB CN1C(=O)[C@@](O)(C(F)(F)F)c2ccccc21 26502374 UMBXVOOWLXWEHO-SECBINFHSA-N 231.173 1.413 0 40 BDAB O=C1Nc2cccc(OC(F)(F)F)c2C1=O 26894301 LBLDKICVIXUAFI-UHFFFAOYSA-N 231.129 1.720 0 40 BDAB CCOc1cc2c(nn1)CC[C@H](C(=O)O)C2 409422264 DHRPNOMRNKWKKW-ZETCQYMHSA-N 222.244 1.065 0 40 BDAB O=C(O)c1ncoc1-c1ccc2c(c1)OCCO2 43304661 PJPCFEAMJAQICT-UHFFFAOYSA-N 247.206 1.811 0 40 BDAB in-vitro CCCNC(=O)[C@H](C)NC(=O)c1ccoc1C 36391457 ZXFBEAMEGQUVGM-QMMMGPOBSA-N 238.287 1.233 0 40 BDAB O=C(O)[C@@H]1C[C@H](Cc2cccc(Cl)c2)CN1 75629655 VYYRVGOYRWQGAF-ONGXEEELSA-N 239.702 1.945 0 40 BDAB CC[C@@H](N)c1ccc(N2CCOCC2)nc1C 72224604 MYYFDTZXXMPOKV-GFCCVEGCSA-N 235.331 1.636 0 40 BDAB CN1C[C@H](CO)[C@H](c2ccccc2Cl)C1 217672733 DDZZQUCYKMUZND-MWLCHTKSSA-N 225.719 1.978 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc3c(c2)CCO3)CCO1 32471180 FMPBSDJKJAVLEW-SNVBAGLBSA-N 247.294 1.482 0 40 BDAB CN1CCC[C@H](c2cccc(CCC(N)=O)n2)C1 72382826 MSRLADFHGGCKBK-NSHDSACASA-N 247.342 1.309 0 40 BDAB COC(=O)c1ccc(OCC(F)(F)F)c(N)c1 37289994 JLLXWJSHUUNMPR-UHFFFAOYSA-N 249.188 1.997 0 40 BDAB COc1ccc(Cl)c(C[C@H](N)C(=O)O)c1F 38530067 VWUCVGXVDGKDBN-ZETCQYMHSA-N 247.653 1.442 0 40 BDAB O=C(O)CN[C@H]1CCCN(Cc2ccccc2)C1 34963077 NMTXULXNXYFWHA-ZDUSSCGKSA-N 248.326 1.325 0 40 BDAB COc1ccc(CN(CC(=O)O)C2CC2)cc1 33465327 IVIXZUZGXAUIFY-UHFFFAOYSA-N 235.283 1.744 0 40 BDAB COC(=O)[C@@H]1C[C@H](C(F)(F)F)CCN1 217454486 JTJHDIGEQRHIJX-RITPCOANSA-N 211.183 1.090 0 40 BDAB COC(=O)C(=O)c1cc(F)ccc1F 49812108 BZDWXBKUTBFFER-UHFFFAOYSA-N 200.140 1.321 0 40 BDAB O=C(NCCc1cccs1)c1cccc[n+]1[O-] 46085441 NNAHIORIJFGTPL-UHFFFAOYSA-N 248.307 1.354 0 40 BDAB COCCNC[C@H](C)C(=O)OC(C)(C)C 47219054 TXWMAVGHHLPLAM-VIFPVBQESA-N 217.309 1.200 0 40 BDAB CCOC(=O)c1ccc2cccc(N)c2n1 45954300 LLSMHDAJEWHPCH-UHFFFAOYSA-N 216.240 1.994 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)NCC1(CO)CC1 49461791 RFLZKERBUQDDGI-LLVKDONJSA-N 249.310 1.343 0 40 BDAB COc1cccc(CCCN2CC[C@@H](N)C2)c1 96523490 GMAMMKSADRNOBM-CYBMUJFWSA-N 234.343 1.661 0 40 BDAB F[C@H]1CCNC[C@@]12CCN(Cc1ccncc1)C2 96241248 PAYRGVYUQFNYRC-UONOGXRCSA-N 249.333 1.605 0 40 BDAB COCCCN1CCCC12CCNCC2 96075272 NMRZGFURIZJGML-UHFFFAOYSA-N 212.337 1.241 0 40 BDAB O=c1ccc2c([nH]1)CC[C@H](Nc1ncccn1)C2 96260626 UFWIJOYJTNKKIC-JTQLQIEISA-N 242.282 1.134 0 40 BDAB Cc1ccc(C)c(N2CCN(C[C@@H](C)N)CC2)c1 96523922 HPWRWWOGSNBPTI-CQSZACIVSA-N 247.386 1.773 0 40 BDAB Cc1cccc(-c2ccnn2CCN)c1 96527689 YMJLRVWNIWMHRH-UHFFFAOYSA-N 201.273 1.817 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)c1ccccc1F 96518013 GVGVWIFAVDVOBB-QMMMGPOBSA-N 244.287 1.832 0 40 BDAB COC(=O)c1nccc(OC)c1C(F)(F)F 396118785 IPEZJKYFJGMBNN-UHFFFAOYSA-N 235.161 1.896 0 40 BDAB CCc1nc(-c2cccn2CCN)no1 575415206 ZJEVGRLCQFXDEN-UHFFFAOYSA-N 206.249 1.059 0 40 BDAB COC(=O)C1=CCCN(C(=O)c2cccnc2)C1 585140215 AAAIAALQMCQOTG-UHFFFAOYSA-N 246.266 1.027 0 40 BDAB O=C([C@H]1C[C@@H]1C(F)F)N1CCn2ccnc21 857907663 RQALULYZAYTHHX-BQBZGAKWSA-N 227.214 1.131 0 40 BDAB O=C(Nc1cc[nH]n1)C1=Cc2ccccc2OC1 69581245 FGYAKZSWTKQNDW-UHFFFAOYSA-N 241.250 1.824 0 40 BDAB O=C(CCc1cccs1)NCCn1ccnc1 48366661 IREOMNRNCPPFGX-UHFFFAOYSA-N 249.339 1.694 0 40 BDAB CCCN1CCC(NCC(C)(C)O)CC1 49555454 JYSZXWIGJDQXIZ-UHFFFAOYSA-N 214.353 1.221 0 40 BDAB C1CC[C@H]2CN(CCN3CCOCC3)C[C@H]2C1 23479071 DGSFCBWUKDGJBJ-OKILXGFUSA-N 238.375 1.441 0 40 BDAB CC1(C)CC(=O)N(CCCCCCO)C1=O 96485846 DKJAZMXVYKTZJJ-UHFFFAOYSA-N 227.304 1.324 0 40 BDAB CC(C)N1C(=O)N[C@@](C)(c2ccncc2)C1=O 19447627 OJDXMEDUYIPDAZ-LBPRGKRZSA-N 233.271 1.257 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H]2C[C@@H]21 258102014 XWYCDIFYBQURGO-UTLUCORTSA-N 227.304 1.624 0 40 BDAB c1cc2cc(C[C@@H]3CNCCOC3)ccc2[nH]1 205703284 IHZGCOJGIKLUAV-GFCCVEGCSA-N 230.311 1.946 0 40 BDAB CCCC[C@@H]1C[C@H](CSC(=N)N)OC1=O 5007623 STORFKBLQPNTLC-HTQZYQBOSA-N 230.333 1.735 0 40 BDAB CCOC(=O)c1c[nH]c2sccc2c1=O 2539913 CPXDHYRJGQWFJT-UHFFFAOYSA-N 223.253 1.766 0 40 BDAB Cn1cnc2[nH]c(Cl)nc(=S)c21 1595895 FFVNDUREZPOYQP-UHFFFAOYSA-N 200.654 1.679 0 40 BDAB CN1NC(C)(C)N(Cc2ccccc2)C1=S 5415315 CWMIBWNOWZFCLB-UHFFFAOYSA-N 235.356 1.960 0 40 BDAB c1cn2cc(OC3CCNCC3)ccc2n1 394700810 YKAKJEOLLDPWQQ-UHFFFAOYSA-N 217.272 1.465 0 40 BDAB CN(C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 32010441 MQUZAKABMZMHAH-QWRGUYRKSA-N 205.257 1.941 0 40 BDAB in-vitro CSc1nc2nc(Cl)ncc2[nH]1 35269995 PAODHCXGZRFCRJ-UHFFFAOYSA-N 200.654 1.728 0 40 BDAB CC(C)=CCc1cc(C[C@@H](N)C(=O)O)ccc1O 36378675 UFFPHPAGEHMRFF-GFCCVEGCSA-N 249.310 1.855 0 40 BDAB biogenic,in-vitro Brc1cccc(Cc2nnn[nH]2)c1 20077641 UQRMUMBBOOAEJT-UHFFFAOYSA-N 239.076 1.553 0 40 BDAB CCOC(=O)C(=O)N1C[C@H](C)C[C@@H](C)C1 2772607 RSGNJLDJCYZTNT-RKDXNWHRSA-N 213.277 1.054 0 40 BDAB Cc1noc(CCCC(=O)N2CCCCC2)n1 41686915 SAOKQTIDEYLAQJ-UHFFFAOYSA-N 237.303 1.713 0 40 BDAB Cc1ccc(NC(=O)c2nccnc2N)cc1F 11496922 XUPMMTOARFBSTK-UHFFFAOYSA-N 246.245 1.759 0 40 BDAB c1cn(CCN2OC3CCC2CC3)cn1 640230916 WRFPNQLDJZDBIZ-UHFFFAOYSA-N 207.277 1.442 0 40 BDAB CC(C)COc1ccc([C@@H]2NC(=O)NC2=O)cc1 50929 UMLAJAIAPYSCJR-NSHDSACASA-N 248.282 1.602 0 40 BDAB biogenic CCCOC(=O)[C@@H](N)Cc1ccc(OC)cc1 1679146 PCFVZINRWMVPEB-LBPRGKRZSA-N 237.299 1.518 0 40 BDAB CCONC(=O)c1cccc(OC(F)F)c1 40046947 BRFZJTOSPAKNLI-UHFFFAOYSA-N 231.198 1.969 0 40 BDAB CCOC(=O)c1sc2ncnc(N)c2c1C 75913 HWZSSWNTLPLHMF-UHFFFAOYSA-N 237.284 1.759 0 40 BDAB CCOC(=O)/C=C(\N)Nc1ccc(C)cc1 100336318 MTMDYFSRWGTFOF-DHZHZOJOSA-N 220.272 1.770 0 40 BDAB COc1ncccc1CNC(=O)NC(C)C 32794784 JECLTAVUCLHYJK-UHFFFAOYSA-N 223.276 1.298 0 40 BDAB CC(C)C(=O)N1CCN(C2CCCC2)CC1 32787915 QVSURQUQFSDEEJ-UHFFFAOYSA-N 224.348 1.729 0 40 BDAB Cc1cc(=O)oc2ccc(O[C@@H](C)C(=O)O)cc12 383180 UPXDHEXQSUSAKG-QMMMGPOBSA-N 248.234 1.953 0 40 BDAB COC(=O)c1ccc(Cn2cc(Cl)cn2)o1 499349 MCOYWDJPRLEYGV-UHFFFAOYSA-N 240.646 1.964 0 40 BDAB COC(=O)c1cc2ccccc2nc1C(=O)OC 21983173 LJLAVRGABNTTSN-UHFFFAOYSA-N 245.234 1.808 0 40 BDAB Cc1cnc(NC(=O)C2[C@H]3CCC[C@H]23)[nH]1 104306788 SYBVYNQOXCUTCR-YUMQZZPRSA-N 205.261 1.703 0 40 BDAB CC1=CC[C@@H]2C(=O)N(c3ccccn3)C(=O)[C@H]2C1 69707 NBRSHGDINMKMSL-QWRGUYRKSA-N 242.278 1.927 0 40 BDAB Cc1cnc(NC(=O)CN2CCCCC2)s1 411877 UWZWKWMHJVGOJR-UHFFFAOYSA-N 239.344 1.876 0 40 BDAB COC(=O)[C@@]1(CCC(C)=O)CC[C@H](C)C1=O 1715874 SHCKSZVVWALRFG-QPUJVOFHSA-N 226.272 1.514 0 40 BDAB COC(=O)C(=O)Cc1nc2ccccc2s1 1617401 LTVFPXRFTOXELD-UHFFFAOYSA-N 235.264 1.581 0 40 BDAB COCCCCn1c(-c2cccnc2)noc1=O 79072807 POBQWSBMLUSKOU-UHFFFAOYSA-N 249.270 1.325 0 40 BDAB COc1cc2c(cc1O)[C@H](C)N(C)CC2 2005324 QFSVLNAGJRAZFV-QMMMGPOBSA-N 207.273 1.950 0 40 BDAB biogenic,in-vitro C/C=C/C=C/C(=O)NC1CCC(O)CC1 35101222 BIMDAIZBYSNNPS-MQQKCMAXSA-N 209.289 1.538 0 40 BDAB Cc1noc(CNC(=O)NCc2ccccc2)n1 44454461 JWPYZBSLFLHBDK-UHFFFAOYSA-N 246.270 1.377 0 40 BDAB COc1cc(NC(=O)[C@H](C)OC)cc(OC)c1 58136249 ZWRKSVKYCHXPIX-QMMMGPOBSA-N 239.271 1.677 0 40 BDAB Nc1ccc(Cl)c(Cn2cncn2)c1 36964803 FSHVTVGCHRUWOC-UHFFFAOYSA-N 208.652 1.562 0 40 BDAB NCCc1nc(-c2ccccn2)cs1 11887251 STIRJTZFRKEHMZ-UHFFFAOYSA-N 205.286 1.706 0 40 BDAB in-vitro CC[C@@H]1CCCCN1C(=O)[C@@H]1CCCCN1 37083406 YQYBCJAUKBYARM-NEPJUHHUSA-N 224.348 1.920 0 40 BDAB NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1 2624569 BNHWSRJWGZEZJT-ZZXKWVIFSA-N 239.658 1.382 0 40 BDAB c1cn([C@H]2CCC[C@H]2NC2CCOCC2)cn1 37106390 XQLSHRWPTKXEHA-OLZOCXBDSA-N 235.331 1.745 0 40 BDAB COC(=O)c1ccc(N)c(OC(F)F)c1 37289908 QHNAKUPIZUEQKK-UHFFFAOYSA-N 217.171 1.657 0 40 BDAB in-vitro C[C@H](C[C@@H](O)c1ccco1)NCc1cnn(C)c1 95448852 GQFCMFZSXRZVGF-ZYHUDNBSSA-N 249.314 1.615 0 40 BDAB O=C(C[C@@H]1C=CCC1)Nc1nncs1 12741085 NUBBXLJJWSLMAH-SSDOTTSWSA-N 209.274 1.833 0 40 BDAB COc1cccc(NC(=O)NC[C@@H](C)O)c1 13048822 UQDWCCQWOPARRQ-MRVPVSSYSA-N 224.260 1.198 0 40 BDAB C[C@@H](N)CCNC(=O)c1ccc2c(c1)CCC2 63170413 MGXFYBXMUGEHLY-SNVBAGLBSA-N 232.327 1.642 0 40 BDAB O=S1(=O)CCCN1CC1CCCCCC1 96006445 UDZRJGGTUXQTDQ-UHFFFAOYSA-N 231.361 1.992 0 40 BDAB CC(=O)C[C@H]1C[C@H](O)c2c(O)cccc2C1=O 13376834 YGZHVOWQEXZCOB-KWQFWETISA-N 234.251 1.607 0 40 BDAB CCNc1ncc(CNC[C@@H]2CCCO2)cn1 62717527 KPHCHHXWPWOLAO-NSHDSACASA-N 236.319 1.177 0 40 BDAB CO/C(O)=C(\[N+]#N)S(=O)(=O)c1ccccc1 39242142 KPNCGLSDUFKJNV-CMDGGOBGSA-O 241.248 1.644 0 40 BDAB CCN(CC)C(=O)[C@@H](N)Cc1ccccc1 4200321 XYSWMPMQILGZRX-LBPRGKRZSA-N 220.316 1.425 0 40 BDAB in-vitro Cc1cc(O)nc2nnc(-c3ccccc3)n12 4606926 PKZWCPNWEDSCNH-UHFFFAOYSA-N 226.239 1.805 0 40 BDAB CNc1ccc2c(c1)nc1n2CCOC1 19894633 YHQUEKAJZPOUME-UHFFFAOYSA-N 203.245 1.608 0 40 BDAB CCc1nsc(N2C[C@@H](C)O[C@H](C)C2)n1 80761413 PZBPUSAORMEYOP-HTQZYQBOSA-N 227.333 1.714 0 40 BDAB CCCCC(=O)Nc1cccc(-n2cnnn2)c1 7979470 IBUIZLVJCGZXHV-UHFFFAOYSA-N 245.286 1.791 0 40 BDAB biogenic CCC[C@H](C(=O)OCC)N1CCN(CC)CC1 71908399 PSUHLBKQQLTSMH-GFCCVEGCSA-N 242.363 1.356 0 40 BDAB CCCCCCN1CCC[C@H]1CS(N)(=O)=O 71920938 GMIBMSRXNHQKLE-NSHDSACASA-N 248.392 1.320 0 40 BDAB COCCN(CC(C)C)C(=O)[C@@H]1CC[C@@H](N)C1 91539420 IPYJEPWKOZWAIX-VXGBXAGGSA-N 242.363 1.245 0 40 BDAB C[C@H](O)[C@H](C)Sc1nnc(N(C)C)s1 87140231 JONCKSXAMCNCDM-WDSKDSINSA-N 233.362 1.466 0 40 BDAB Cn1c(C(=O)O)cc(=O)c2ccccc21 62568940 DZNNIRHFSWTOJH-UHFFFAOYSA-N 203.197 1.237 0 40 BDAB N[C@H](c1ccc(O)cc1)[C@H](N)c1ccc(O)cc1 19359764 FQRUNJQARWTBBE-ZIAGYGMSSA-N 244.294 1.798 0 40 BDAB O=C(O)CNC(=O)c1cc2c(s1)CCC2 19385245 DZFKDPXSJIPOQX-UHFFFAOYSA-N 225.269 1.051 0 40 BDAB in-vitro Brc1cnc(N2CCCO2)nc1 97083472 GAHFSTGEWNCYAZ-UHFFFAOYSA-N 230.065 1.381 0 40 BDAB C1CCN(C[C@H]2CSCCCN2)CC1 75172952 SDPAUUUOUZICEK-NSHDSACASA-N 214.378 1.567 0 40 BDAB CN(C)C(=O)c1ccc2snnc2c1 408993389 DNRUIYGXGPHMKX-UHFFFAOYSA-N 207.258 1.393 0 40 BDAB CC(C)(C)c1noc([C@@H]2C[C@@H](F)CN2)n1 409424922 ZKZJPZRTGSKSRD-RQJHMYQMSA-N 213.256 1.740 0 40 BDAB CCCN(CCC)Cc1cc(N)nn1C 408717136 WDVZGHWHCJMNLL-UHFFFAOYSA-N 210.325 1.624 0 40 BDAB COCC(=O)c1cccc(OC(C)=O)c1 308803965 NODRFTLNYRWOBL-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB CC(C)N(C(=O)Nc1cnsn1)C(C)C 409190863 XEWFOHCMBUKCJT-UHFFFAOYSA-N 228.321 2.189 0 40 BDAB CO[C@@H]1CCC(=O)N1Cc1ccccc1 33900682 FYVWVPSQGZGVII-GFCCVEGCSA-N 205.257 1.782 0 40 BDAB CCOC(=O)C[C@@H]1COc2ccc(C)nc2N1 72233417 RSVQLKSZCHIIQK-SECBINFHSA-N 236.271 1.516 0 40 BDAB CCOC(=O)[C@@](C)(CN)c1ccccc1 75614552 LKNVZDGIZXPBME-LBPRGKRZSA-N 207.273 1.466 0 40 BDAB CC(C)O[C@H]1C(=O)N(c2ccccc2)[C@H]1C(=O)O 218274838 JUMAWGANSFZFBX-GHMZBOCLSA-N 249.266 1.280 0 40 BDAB COCC(=O)N1CCC[C@H]1c1cncc(C)n1 72357161 LGVWFWSPCXHFGU-NSHDSACASA-N 235.287 1.095 0 40 BDAB O=C(O)CCCCS(=O)(=O)C1CCCCC1 37684688 KNNSVFNUIQZQOT-UHFFFAOYSA-N 248.344 1.989 0 40 BDAB Fc1cccc(CNC[C@H]2CCCNC2)c1 72202938 ILQCZALDIMHHTM-LBPRGKRZSA-N 222.307 1.915 0 40 BDAB O=C(O)CCc1cc2ccccc2oc1=O 34383224 XXPRPUALBZDCFE-UHFFFAOYSA-N 218.208 1.810 0 40 BDAB Cc1cnc(N2CCN[C@H](C)C2)nc1Cl 72203412 JHEURMRMMBAQQM-MRVPVSSYSA-N 226.711 1.237 0 40 BDAB COCCNC(=O)/C=C/c1cccc(N)c1 32013623 DEFPBGCALWSSEL-AATRIKPKSA-N 220.272 1.045 0 40 BDAB COC(=O)c1cccc(-c2ccncn2)c1 72482153 IUJPGEFKXSUZTK-UHFFFAOYSA-N 214.224 1.930 0 40 BDAB Cc1cc(N2CCCCC2)ncc1CO 72223492 JCVGVWMEHQAUPR-UHFFFAOYSA-N 206.289 1.873 0 40 BDAB C(=C/c1ccccc1)\CCN1CCNCC1 71519829 RUAZBTZHAHUKSD-XBXARRHUSA-N 216.328 1.995 0 40 BDAB O=C(COCC(F)(F)F)NC1CCCC1 40107231 YITGSGNDCWJLNL-UHFFFAOYSA-N 225.210 1.624 0 40 BDAB C[C@@H](C(=O)O)N1CCC[C@H](C(F)(F)F)C1 82717515 QOLAARIVAIWDPF-BQBZGAKWSA-N 225.210 1.734 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1C1CCC1 82355576 QURJTHKDQRBTON-VIFPVBQESA-N 203.307 1.211 0 40 BDAB Cc1ccc(C(=O)O)c(=O)n1CC(C)C 41607337 WWTZXLWPQSKGFZ-UHFFFAOYSA-N 209.245 1.511 0 40 BDAB O=c1c2ccccc2cnn1C[C@H]1CCCNC1 43472104 AEJYFOQCAALOLE-NSHDSACASA-N 243.310 1.396 0 40 BDAB COC(=O)N1C[C@H]2CNC[C@@H]2c2ccccc21 96062779 SYNFCBFFVNGUCJ-KOLCDFICSA-N 232.283 1.576 0 40 BDAB CNc1cc(Cl)ncc1C(=O)OC 95929097 MCMCCUAPYAUWBV-UHFFFAOYSA-N 200.625 1.563 0 40 BDAB CCN1C(=O)[C@@H](N)[C@H]1c1cccc(F)c1 96526092 UORXKGYDDZMKEL-VHSXEESVSA-N 208.236 1.056 0 40 BDAB Cc1cn(CCF)nc1NCc1cnn(C)c1 256054750 XPJCZZBNSGJENQ-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB N[C@@H]1C[C@H](C(F)(F)F)CC2(C1)OCCO2 575424073 VFESXCIJMWIFST-NKWVEPMBSA-N 225.210 1.419 0 40 BDAB Cc1ccc(C(=O)N2CC(n3nccn3)C2)s1 888107071 WTMNQQQCOMZQSS-UHFFFAOYSA-N 248.311 1.345 0 40 BDAB CN(C)C(=O)CSc1ccc(N)cc1 37182486 JNGXLRPFQLPUEX-UHFFFAOYSA-N 210.302 1.449 0 40 BDAB CC1=CC(=O)N(c2ccccc2C(=O)O)C1=O 37383680 FGRSEKUPERCZCN-UHFFFAOYSA-N 231.207 1.204 0 40 BDAB in-vitro N[C@@]12C[C@@H]1CN(Cc1ccc(F)cc1)C2 247653918 OHIMURQOEARGPK-ZYHUDNBSSA-N 206.264 1.359 0 40 BDAB COc1ncnc(Nc2ccccc2)c1N 87205307 JOYDFTTZAVNLPJ-UHFFFAOYSA-N 216.244 1.811 0 40 BDAB CC(C)c1nnc(CN(C)CC[C@@H](C)O)o1 75778608 XVGPEKCEXNHZAL-SECBINFHSA-N 227.308 1.396 0 40 BDAB CO[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1C 187844284 PUFFPFOBHSEPFJ-ZYHUDNBSSA-N 234.299 1.579 0 40 BDAB Cc1nnc(CN2CCCSCC2)o1 95441991 GPMNRKDPDRLTTP-UHFFFAOYSA-N 213.306 1.317 0 40 BDAB C[C@@H]1CCC[C@@H](C(=O)NCCc2nc[nH]n2)C1 96449785 SUUZPLPMRGWECR-NXEZZACHSA-N 236.319 1.290 0 40 BDAB CC(C)ON1C(=O)c2ccccc2C1=O 3133057 QLKSRXSOCBYCCE-UHFFFAOYSA-N 205.213 1.623 0 40 BDAB C[C@@H]1CNC(=S)N(c2ccccc2)C1=O 5763776 LXFKAXBKHXLTSM-MRVPVSSYSA-N 220.297 1.544 0 40 BDAB COc1ccc(NC(C)=O)cc1[C@H]1CCC(=O)N1 5663456 BXTUHIAWFVSARY-LLVKDONJSA-N 248.282 1.605 0 40 BDAB O=C(O)[C@@H](Sc1nnc[nH]1)c1ccccc1 5731474 QZYOJXIOCFFONL-QMMMGPOBSA-N 235.268 1.723 0 40 BDAB CC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 5830124 FSJLWUIYXZXJIA-QWHCGFSZSA-N 247.294 1.408 0 40 BDAB C[C@@H]1CN(N=O)c2ccccc2NC1=O 5920028 RGIFCDMWDOAXPW-SSDOTTSWSA-N 205.217 1.763 0 40 BDAB CN(C)CCCN1CC[C@@H](O)[C@@H]2CCCC[C@@H]21 15021782 JHEIOFIBTVJIHC-HZSPNIEDSA-N 240.391 1.564 0 40 BDAB Cc1c(N)cccc1S(=O)(=O)NC1CC1 21017102 AIBKXMXAZMOQHK-UHFFFAOYSA-N 226.301 1.018 0 40 BDAB in-vitro CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCCCC1 34926384 HSPXOWOCHHGYFT-IUCAKERBSA-N 225.288 1.356 0 40 BDAB in-vitro Cc1n[nH]c(C)c1CC(=O)NCc1ccccc1 6881528 FZTDONQUSHOLEU-UHFFFAOYSA-N 243.310 1.885 0 40 BDAB O=C(Nc1ccc(Cl)cc1)Nc1nnn[nH]1 6251416 URAOUDHTUGPDBF-UHFFFAOYSA-N 238.638 1.497 0 40 BDAB C[C@@H](COc1ccccc1)NC(=O)C1CC1 55730893 MIPMGGGAYSNHIF-JTQLQIEISA-N 219.284 1.980 0 40 BDAB Cc1cc(C)cc(N2CC[C@@H](N)C2=O)c1 49647884 NNEFLPDNEYBWNW-LLVKDONJSA-N 204.273 1.367 0 40 BDAB Cc1nc2ccc(N3CCCC3)cn2c1C(=O)O 20275250 YTOKAHPWZQNNRI-UHFFFAOYSA-N 245.282 1.941 0 40 BDAB O=C(NCC[C@@H]1CCCO1)c1ccncc1 40511977 HFBYLUPIJJWWRD-NSHDSACASA-N 220.272 1.381 0 40 BDAB CC(C)CC(=O)N1CCN(C(=O)C2CC2)CC1 266739 CFDRPIIBJSDHHV-UHFFFAOYSA-N 238.331 1.113 0 40 BDAB C[C@H]1C(=O)N(CCCCCCO)C(=O)[C@@H]1C 101854810 LRTHKZZWVUNTGI-NXEZZACHSA-N 227.304 1.180 0 40 BDAB Cc1ccccc1C(=O)N1CCN(C)CC1 484810 OVUHXNVSFDPYNP-UHFFFAOYSA-N 218.300 1.383 0 40 BDAB FC(F)(F)c1cc(Cl)n2ncnc2n1 21950055 XIJVOFVFGZWNSZ-UHFFFAOYSA-N 222.557 1.797 0 40 BDAB in-vitro Cc1cc(N)ccc1NC(=O)CN1CCCC1=O 22165984 QZSOWPKRVJGHGX-UHFFFAOYSA-N 247.298 1.138 0 40 BDAB Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C 262567 KERORBSHJQVAQD-UHFFFAOYSA-N 231.255 1.424 0 40 BDAB CCC[C@H](C)C(=O)N1CCC2(C1)OCCO2 79047173 NAFCFLNSTBNESY-JTQLQIEISA-N 227.304 1.398 0 40 BDAB CNc1ncnc2c1ncn2-c1ccccc1 1666472 RLXXILIHINWJPI-UHFFFAOYSA-N 225.255 1.857 0 40 BDAB CCn1ncc(C(=O)N2CCCC2)c1C 2765943 WMCPKJGXDHUJRT-UHFFFAOYSA-N 207.277 1.447 0 40 BDAB Nc1nc(Br)ccc1C=O 95642477 PDUINDAMJWUPTI-UHFFFAOYSA-N 201.023 1.239 0 40 BDAB in-vitro OCCNc1ncnc2sc3c(c12)CCC3 3196691 OZOWJSGPRUYTTB-UHFFFAOYSA-N 235.312 1.584 0 40 BDAB CNC(=O)c1sc(C)nc1C(F)(F)F 1397214 XIDOVTBDLBPKCD-UHFFFAOYSA-N 224.207 1.830 0 40 BDAB C[C@@H]1C(c2ccc(F)cc2)=NO[C@H]1C(=O)O 4512130 AQOGRCXENDBMSI-LHLIQPBNSA-N 223.203 1.649 0 40 BDAB c1cncc(O[C@@H]2COC3(CCNCC3)C2)c1 101187242 HKKPZKRZZKJUAT-LBPRGKRZSA-N 234.299 1.372 0 40 BDAB O=C(c1ccc(=O)n2c1NCC2)C(F)(F)F 103584649 YPEFAWWLGKVSOS-UHFFFAOYSA-N 232.161 1.019 0 40 BDAB CN(C)C(=O)[C@]12CC[C@@H](C1)C(C)(C)C2=O 100925436 GCRMAYACEYEOEI-QPUJVOFHSA-N 209.289 1.470 0 40 BDAB CCS(=O)(=O)Cc1nc(-c2ccco2)no1 44938326 JEUMXDHIUDORRN-UHFFFAOYSA-N 242.256 1.264 0 40 BDAB COC(=O)NCCc1nc2ccccc2n1C 10381647 TYJCXVLLKBKZNQ-UHFFFAOYSA-N 233.271 1.472 0 40 BDAB COCCS(=O)(=O)N[C@H](C)c1ccccc1 36181296 FSJLFNHJPNSIMT-SNVBAGLBSA-N 243.328 1.313 0 40 BDAB COc1ccccc1C(=O)N[C@H](C)CC(=O)O 36966802 IOWKUGWVPJNEOM-MRVPVSSYSA-N 237.255 1.288 0 40 BDAB COC(=O)CCC(=O)Nc1cccc(OC)c1 11999179 MQJQILFXCDSIED-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB Cc1n[nH]c(=O)nc1NCc1ccccc1F 11990861 SCYQLZYHIOGSLK-UHFFFAOYSA-N 234.234 1.225 0 40 BDAB CN(C)/C=C1/CCn2c1nc1ccccc1c2=O 12341706 OBQBIQVRXODSIS-KTKRTIGZSA-N 241.294 1.703 0 40 BDAB biogenic C[C@H]1CN(Cc2ccccc2)C[C@H]1C(=N)N 101711994 VTJULCNKQLRXFZ-CMPLNLGQSA-N 217.316 1.690 0 40 BDAB Cn1ccc(NC(=O)c2cccc(F)c2)n1 12978147 KQBRQOGFRKYTCJ-UHFFFAOYSA-N 219.219 1.812 0 40 BDAB O=C(O)CCCNC(=O)[C@H]1CC=CCC1 19517970 NRBQTIYXSTVFTD-VIFPVBQESA-N 211.261 1.324 0 40 BDAB in-vitro CO[C@@H](C)c1nc(CC(=O)O)cs1 72312204 OMGMGPBSOPZPML-YFKPBYRVSA-N 201.247 1.478 0 40 BDAB in-vitro Cn1ccc(CC(=O)OC[C@H]2CCCCO2)n1 96007215 AWVQWHXOAGLXIG-LLVKDONJSA-N 238.287 1.075 0 40 BDAB COC[C@@H](C)NC(=O)CSc1ccccn1 39611458 LFVUDHFYOSWSPR-SECBINFHSA-N 240.328 1.325 0 40 BDAB CCOC(=O)c1nc(S)sc1N 6350363 RQPDYIIMTWIRCQ-UHFFFAOYSA-N 204.276 1.191 0 40 BDAB in-vitro COc1ccc(CCCN(C)CC(N)=O)cc1 65520674 DINZOKNTJIMITM-UHFFFAOYSA-N 236.315 1.045 0 40 BDAB NCCCNc1ccc(C(F)(F)F)cn1 4851655 IVDLNVVMUHDZMU-UHFFFAOYSA-N 219.210 1.861 0 40 BDAB in-vitro CCN(CC)CCN(CCC(=O)O)CC(C)C 71739099 JMEBJPDYHZPLOJ-UHFFFAOYSA-N 244.379 1.761 0 40 BDAB Cc1cc(CNC(=O)[C@H]2C[C@@H]2C)nn1C 16957996 JMUOEJUBAWLIHF-XVKPBYJWSA-N 207.277 1.001 0 40 BDAB O=[N+]([O-])Nc1nc(O)cc(-c2ccccc2)n1 16971316 WRVVDIKBWXPRMX-UHFFFAOYSA-N 232.199 1.453 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](C)[C@@H]2CN)n1C 70176119 RUUWUGZSRDDLGI-MFKMUULPSA-N 249.358 1.533 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@H]1N2 306309513 SENOIERVHIUDCX-HLTSFMKQSA-N 212.293 1.404 0 40 BDAB O=C(O)c1cccn(Cc2cccc(F)c2)c1=O 8769007 YSFIOBPLMUNQEI-UHFFFAOYSA-N 247.225 1.734 0 40 BDAB CCc1cnc(NC(=O)N2CC[C@@H](O)C2)s1 97085223 NAVUJQJJWXJECM-SSDOTTSWSA-N 241.316 1.304 0 40 BDAB COCc1nsc(NC(=O)[C@@H]2C[C@@H]2C)n1 97086443 WEKSRNAAESYHBI-NTSWFWBYSA-N 227.289 1.279 0 40 BDAB O=C(CCn1ccc2ccccc21)OCCO 95948512 AFGSITAWFYFFGL-UHFFFAOYSA-N 233.267 1.567 0 40 BDAB NC[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1 89106228 OWQWRQUAHFAPOP-STQMWFEESA-N 232.327 1.934 0 40 BDAB OCCNCCNCc1cccc(Cl)c1 23263505 QSPQPDXQYALCRS-UHFFFAOYSA-N 228.723 1.012 0 40 BDAB O=C(Nc1ccccc1F)c1cccnn1 22073144 STWNTDHCKDOREL-UHFFFAOYSA-N 217.203 1.868 0 40 BDAB OC1C[C@@H]2CC[C@H](C1)N2Cc1ccccn1 62608712 BQFISUMYIASSIX-FUNVUKJBSA-N 218.300 1.569 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)OCC[C@@H]2CO 503841351 DTNHNIWJOSUBCF-SECBINFHSA-N 243.303 1.005 0 40 BDAB Cc1cccc(CN(C(=O)[C@H](C)N)C2CC2)c1 37807757 GCKPTNLIRVKOGR-NSHDSACASA-N 232.327 1.833 0 40 BDAB O[C@]1(c2nc(-c3ccncc3)no2)CCSC1 125572462 BQYJWLGVOCSQHI-LLVKDONJSA-N 249.295 1.456 0 40 BDAB O=C(N[C@H]1CCCNC1)c1cc2ccccc2o1 36287123 GPTIFNWADGFGIY-NSHDSACASA-N 244.294 1.915 0 40 BDAB Cc1ccnn1CC(=O)NC1CCCC1 28575482 ULIYGKDRQHVXLY-UHFFFAOYSA-N 207.277 1.250 0 40 BDAB CC(=O)C(CC(=O)OC(C)(C)C)C(C)=O 34481925 SNFYXMPXDXGOGA-UHFFFAOYSA-N 214.261 1.512 0 40 BDAB OCCNC[C@H]1CCN(Cc2ccccc2)C1 34264453 OLMHHSBJCGAUHX-CQSZACIVSA-N 234.343 1.090 0 40 BDAB O=C(O)c1nnsc1Cc1ccccc1 74076118 YPTZATCZZZMXGU-UHFFFAOYSA-N 220.253 1.827 0 40 BDAB CC(=O)Nc1cc(C(=O)N2CCCC2)ccn1 71565703 GMBQSSWZLQWXAB-UHFFFAOYSA-N 233.271 1.276 0 40 BDAB COC(=O)[C@H](N)c1ccccc1C(F)(F)F 37459798 DEKGFKIMYNPOMH-MRVPVSSYSA-N 233.189 1.878 0 40 BDAB biogenic CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 77918775 LWTOBYXJTDIFEF-RKDXNWHRSA-N 231.292 1.003 0 40 BDAB Cc1cc(N2CCOCC2)ncc1[C@@H](C)N 72223555 FEXWKCGVQQLSBC-SNVBAGLBSA-N 221.304 1.246 0 40 BDAB Nc1nnc(OCc2ccc(F)cc2)[nH]1 225970260 JJLLZZKZCBZHBI-UHFFFAOYSA-N 208.196 1.105 0 40 BDAB CCn1c(Cl)nc2cc(C(N)=O)ccc21 225986396 YFKKTJSNQXNQFN-UHFFFAOYSA-N 223.663 1.809 0 40 BDAB CCn1cc(N)c(C(=O)N2CCCCC2)n1 83745514 HJQYJSPKXAKYGI-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB CCOC(=O)[C@H](C)Oc1cccc(N)c1 49954514 DMPGIISXZJZHRI-QMMMGPOBSA-N 209.245 1.599 0 40 BDAB O=C1CC[C@H](O)N1Cc1ccc(F)cc1 85430348 KVNVETGOOZUERV-JTQLQIEISA-N 209.220 1.267 0 40 BDAB CC(=O)c1ccc(OC[C@@H]2CCNC2)cc1 42771470 UXHWTRAMCKOQMJ-LLVKDONJSA-N 219.284 1.878 0 40 BDAB COc1ccc(Br)cc1CC(=N)N 49596337 FSXDMNMTOIUMPM-UHFFFAOYSA-N 243.104 1.936 0 40 BDAB COCC(=O)Nc1n[nH]c2cccc(F)c12 82276411 SZZKFMOFXLUAEB-UHFFFAOYSA-N 223.207 1.287 0 40 BDAB O=C(CC1OCCO1)c1cccc(F)c1F 85652219 CUZYHUOHWRRRBN-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB Nc1cc(F)c([C@@H]2CCCCN2)cc1C(=O)O 95918000 ISKSOFPOMMNNRF-NSHDSACASA-N 238.262 1.921 0 40 BDAB CN(C)C(=O)N1CCC2(CCCCN2C)CC1 96051209 CNPYXQZNOHBZLJ-UHFFFAOYSA-N 239.363 1.618 0 40 BDAB CC(C)N(C)C(=O)[C@@H]1CCC2(CCNCC2)O1 96157306 VKNABONQPBTSBG-NSHDSACASA-N 240.347 1.154 0 40 BDAB Cc1ncnc2c1CCN(CC1CCC1)CC2 96187600 CFONDENDQDYFQH-UHFFFAOYSA-N 231.343 1.986 0 40 BDAB CC[C@@H](CNCc1ccccc1)C(=O)O 91302496 LFPMJIUTXTWQGH-NSHDSACASA-N 207.273 1.887 0 40 BDAB NC(=O)CNCc1ccc(Br)cc1 95929168 NQZMMTNIHLKPIN-UHFFFAOYSA-N 243.104 1.024 0 40 BDAB CCCn1nccc1CNc1ccn(CCO)n1 256054567 WVRICCYBUTZYNS-UHFFFAOYSA-N 249.318 1.094 0 40 BDAB CC[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CC(=O)O 299803626 IWWHBRNXYFGUTQ-HTQZYQBOSA-N 247.291 1.125 0 40 BDAB COc1cccc(O[C@@H]2CCC[C@@H]2N)c1 19262299 RPIWFVMXBVYBGI-NWDGAFQWSA-N 207.273 1.954 0 40 BDAB CCOC(=O)[C@H](C)n1nnc(-c2ccccc2)n1 43638409 AHYQKURDWSYSNN-VIFPVBQESA-N 246.270 1.464 0 40 BDAB Cc1cc(CSc2nc3ncccn3n2)on1 44892870 CVWUISRIDIRMMO-UHFFFAOYSA-N 247.283 1.713 0 40 BDAB O=C(NC1(C(=O)O)CC1)c1ccc2c(c1)CCC2 95961384 WFHDRZIJBJBTQX-UHFFFAOYSA-N 245.278 1.522 0 40 BDAB C[C@H](CN[C@@H]1CCCC[C@H]1C)CS(C)(=O)=O 97096361 YIDWPHQPNRAACC-IJLUTSLNSA-N 247.404 1.835 0 40 BDAB COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@@H](N)[C@H](C3)C2 308748781 IXBLQWDWMIYKKE-FBEMNVRPSA-N 209.289 1.313 0 40 BDAB CO[C@H]1CN(Cc2ccccc2)CC[C@H]1N 114481315 BNRNKZZNINUCEE-OLZOCXBDSA-N 220.316 1.235 0 40 BDAB in-vitro Cc1cc(NC(=O)c2ccco2)n(C)n1 13596294 WMJFSUZPNLAECD-UHFFFAOYSA-N 205.217 1.574 0 40 BDAB O=C(O)/C=C/C(=O)Nc1cccc2cccnc12 13146930 VAEDJJPDTRPPQL-VOTSOKGWSA-N 242.234 1.814 0 40 BDAB C[C@@H]1CO[C@](C(=O)O)(c2ccccc2)O1 5064364 DKHAMJIWUNFPME-LDYMZIIASA-N 208.213 1.359 0 40 BDAB CCN1CNC(=S)N(c2cccc(C)c2)C1 13636059 OFPDMPDXZOELCX-UHFFFAOYSA-N 235.356 1.926 0 40 BDAB C[C@@H]1CNCC[C@@]1(O)Cc1ccc(F)c(F)c1 169188956 QVTMZYGXPSWCFZ-NOZJJQNGSA-N 241.281 1.868 0 40 BDAB O=C(NC1=NCCS1)c1ccncc1F 675008112 AVIOALSQEDXODP-UHFFFAOYSA-N 225.248 1.053 0 40 BDAB O=C(Nc1ncccn1)c1cccs1 37557 ZYJMBPQNQQGWLU-UHFFFAOYSA-N 205.242 1.790 0 40 BDAB CCn1cc(CNC[C@H]2CCCN(C)C2)cn1 50539770 MNEPNQLUPYFZLC-GFCCVEGCSA-N 236.363 1.334 0 40 BDAB CONC(=O)c1[nH]c(C)c(C(C)=O)c1C 32848408 PDFYPXAKCQYFME-UHFFFAOYSA-N 210.233 1.125 0 40 BDAB Nc1ccc(S(=O)(=O)C[C@@H]2CCCO2)cc1 42193176 PVAXIWJHFXKEQQ-JTQLQIEISA-N 241.312 1.222 0 40 BDAB in-vitro CONC(=O)c1cccc2cccnc12 23041183 CMMIZICFXRNLKM-UHFFFAOYSA-N 202.213 1.526 0 40 BDAB C[C@@H](CNC(=O)c1ccc2c(c1)CCO2)C(=O)O 54310180 IWQMQOPIIPBEGN-QMMMGPOBSA-N 249.266 1.072 0 40 BDAB O=C1NCCN1C(=O)Nc1cccc(Cl)c1 43516 AYANDFUXOLKTSY-UHFFFAOYSA-N 239.662 1.897 0 40 BDAB O=C1C=CC(=O)N1c1ccc(OC(F)F)cc1 459275 HJLVVPXYRWXDKO-UHFFFAOYSA-N 239.177 1.717 0 40 BDAB CC(C)(C)SCC(=O)N1CC[C@@H](O)C1 61704023 WYCWQTGUQNWQDA-MRVPVSSYSA-N 217.334 1.111 0 40 BDAB O=C(N[C@H]1CC[C@H](C(=O)O)C1)c1cccnc1 95961787 QOSLBJKYOWQZLE-WPRPVWTQSA-N 234.255 1.065 0 40 BDAB O=C1NC(=O)[C@@]2(CCC[C@@H]2Cc2ccccc2)N1 1665210 VLOFZEWFSFZIQX-RISCZKNCSA-N 244.294 1.607 0 40 BDAB O=C1Nc2ccc(S(=O)(=O)O)c3cccc1c23 2480686 FDLCCKWHHXEWGC-UHFFFAOYSA-N 249.247 1.652 0 40 BDAB O=C1OC[C@@H](COCc2ccccc2)O1 2562344 PLTALYMSSXETDZ-SNVBAGLBSA-N 208.213 1.739 0 40 BDAB in-vitro COCCN1CC[C@H](OC(C)=O)[C@H](C)[C@@H]1C 4127446 IJRVCTCXVNZQPX-SCVCMEIPSA-N 229.320 1.295 0 40 BDAB C[C@H]1C(=O)N=C(c2ccccc2)N=C1C(=O)O 4806107 MNIFIVUBTJGQLR-SSDOTTSWSA-N 230.223 1.135 0 40 BDAB CC1(C)CNCCN1Cc1ccccc1 57218681 ZDYGXJLQTUNTKJ-UHFFFAOYSA-N 204.317 1.870 0 40 BDAB in-vitro COC(=O)c1c(N)c2ccc(C)cc2n1C 8414205 NVRAIALVKKOEKP-UHFFFAOYSA-N 218.256 1.856 0 40 BDAB CCOc1c(OC)cc(CN)cc1OC 35662942 BLKUCJOTSGIEQB-UHFFFAOYSA-N 211.261 1.561 0 40 BDAB COc1cc(C)nc(-n2cnc(SC)n2)n1 27532415 SFFDWIJDMYLDDO-UHFFFAOYSA-N 237.288 1.096 0 40 BDAB C[C@H]1CCC[C@H](NC(=O)c2ccc[nH]c2=O)C1 45210649 RLDMZLMXVXIGIW-UWVGGRQHSA-N 234.299 1.683 0 40 BDAB Cc1cccc(NC(=S)N(C)N)c1C 3246021 SKXHLAOCZIBOLL-UHFFFAOYSA-N 209.318 1.806 0 40 BDAB C[C@H]1CN(C(=O)c2ccccc2)CCN1 2548024 BCXBBYDLRSJZTE-JTQLQIEISA-N 204.273 1.121 0 40 BDAB in-vitro Cc1noc(C)c1CNC1CCN(C)CC1 37248731 IQHKGCDQZNGUAB-UHFFFAOYSA-N 223.320 1.475 0 40 BDAB CN(C)c1ccc(CNC(=O)N2CCCC2)cn1 46884305 FLHRBLHZGPFGAT-UHFFFAOYSA-N 248.330 1.453 0 40 BDAB COC(=O)c1ccc(/C=C/C(=O)NC2CC2)cc1 12693762 IXHNCPURVLGRAE-RUDMXATFSA-N 245.278 1.765 0 40 BDAB COc1ccc(C(=O)NC[C@@H](C)O)c(C)c1 95418176 LLPZNGZOUOWBKM-SECBINFHSA-N 223.272 1.114 0 40 BDAB C[C@H]1Oc2c(N)cc(Cl)cc2N(C)C1=O 62529179 XDHZTCRLCLVRQS-RXMQYKEDSA-N 226.663 1.666 0 40 BDAB O=C(O)c1ccc(F)c([S@@](=O)O)c1 39169172 VPBIIEIZVJIFIE-UHFFFAOYSA-N 204.178 1.105 0 40 BDAB C[C@@H](NC(=O)Oc1ccccc1)C(=O)O 13541855 WVHCMNPROHSIQO-SSDOTTSWSA-N 209.201 1.248 0 40 BDAB in-vitro CCCNC(=O)[C@H](C)N(C)Cc1ccc(C)o1 65575254 WWIMZPZXODAQDR-NSHDSACASA-N 238.331 1.935 0 40 BDAB NC1=N[C@H](c2cccc(Cl)c2)NC(S)=N1 14257413 WXXYVYUJBXBLBU-ZETCQYMHSA-N 240.719 1.542 0 40 BDAB COc1cccc(N2CCNC[C@H]2C)c1 6661053 VIUHJEYRGSUXOI-SNVBAGLBSA-N 206.289 1.493 0 40 BDAB in-vitro O=C([C@H]1CCCN1)N1CCc2ccccc2C1 14949349 XVQFBLXWWPWKBC-CYBMUJFWSA-N 230.311 1.323 0 40 BDAB CCOc1c(C(=O)O)cnn1-c1ccccc1 19844322 YKPDDKHLNAMBOS-UHFFFAOYSA-N 232.239 1.969 0 40 BDAB Nc1cccc(-c2ccnc3ncnn23)c1 22126290 JGGHJODFSMBRGY-UHFFFAOYSA-N 211.228 1.374 0 40 BDAB Cc1cc(N2CCCSCC2)n2ncnc2n1 71811085 ZKNZSTSQJHJKIN-UHFFFAOYSA-N 249.343 1.376 0 40 BDAB C[C@@H](C(N)=O)N1CCC(Cc2ccccc2)CC1 7341702 RCCUCRDEGASZIE-LBPRGKRZSA-N 246.354 1.815 0 40 BDAB CCOC(=O)CN1CCC[C@@H](N2CCCC2)C1 69452641 KCRNFKOYUQEYNK-GFCCVEGCSA-N 240.347 1.110 0 40 BDAB CN(Cc1cncs1)Cc1nccn1C 97058640 FKVVPFFXPTVNIC-UHFFFAOYSA-N 222.317 1.509 0 40 BDAB Cc1cn2c(n1)CC[C@H](NC(=O)CCC1CC1)C2 72285418 OWQFRCXMBOCRBD-LBPRGKRZSA-N 247.342 1.813 0 40 BDAB CONC(=O)c1ccc2c(c1)NC(=O)CS2 8939030 KLGYACHEJIEHBJ-UHFFFAOYSA-N 238.268 1.022 0 40 BDAB O=C(O)c1ccc(-c2nncn2C2CC2)cc1 61811302 JKZYQRUUGXTYHC-UHFFFAOYSA-N 229.239 1.978 0 40 BDAB Cn1ncnc1NC(=O)[C@H]1C[C@@H]1c1ccco1 89741181 TWWVCLVGARLOPJ-YUMQZZPRSA-N 232.243 1.150 0 40 BDAB NC[C@@]1(CO)C[C@H]1c1cc(F)ccc1F 62713732 PGMLHHHLDWBQTK-GXSJLCMTSA-N 213.227 1.390 0 40 BDAB CCN(Cc1ccccc1)C(=O)[C@H]1CCCN1 20362734 GOSKWGVKXMQDOZ-CYBMUJFWSA-N 232.327 1.787 0 40 BDAB CC(=O)N1CC[C@@H]2CCC(=O)[C@@H](C)[C@@H]2C1 4831124 CMCWHDBQGTYCHC-LSJOCFKGSA-N 209.289 1.470 0 40 BDAB COc1ccc2c(c1)OCC[C@]21CCN1 306145864 UBVVHPXLTLUZBX-GFCCVEGCSA-N 205.257 1.666 0 40 BDAB O=C(O)[C@H]1CC[C@H]1C(=O)OCc1ccccc1 34519584 QPQJKZNHXUCVLC-WDEREUQCSA-N 234.251 1.841 0 40 BDAB CCOCCOc1c(C=O)cccc1OC 35412746 BALSVTAIIMXXFT-UHFFFAOYSA-N 224.256 1.923 0 40 BDAB N[C@H](c1noc(C2CC2)n1)[C@H]1CCCO1 70453716 ZOQJUIAQKXXWOE-SFYZADRCSA-N 209.249 1.126 0 40 BDAB CC(C)N(CCN)[C@H]1CCCC[C@@H]1N(C)C 79406321 VCQRHQPOPDTDMB-STQMWFEESA-N 227.396 1.528 0 40 BDAB Cc1cc(O[C@@H]2CCCC[C@H]2N)nc(C)n1 131746904 YPUOQXYKLGYXFP-GHMZBOCLSA-N 221.304 1.742 0 40 BDAB O=c1[nH]c(-c2ccccc2)nc2c1CNC2 42784334 LUGACZOWTBRIFY-UHFFFAOYSA-N 213.240 1.040 0 40 BDAB Cc1ccc(Cn2cncc2CN)cc1 75126451 UOVMXTNJNBMMTD-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB CC(C)C[C@H]1C(=O)NCCN1Cc1ccccn1 189795588 YKAZCAZRKNRHKC-ZDUSSCGKSA-N 247.342 1.428 0 40 BDAB NNCCc1c(F)cccc1C(F)(F)F 84931469 OQBYAUSZNCPPRO-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB Cc1ccnc(N2CCC([C@H]3CCCN3)CC2)n1 63201378 GMWCCQWYDLJRBL-CYBMUJFWSA-N 246.358 1.753 0 40 BDAB Cc1ccccc1[C@@H]1C[C@H]1C(=O)N[C@@H](C)C(=O)O 195542091 IZGSDCFQMCYZJP-ZMLRMANQSA-N 247.294 1.688 0 40 BDAB Cc1ccc(Br)c(N(C)N)n1 199542725 XOJJUCJJTJRDNP-UHFFFAOYSA-N 216.082 1.462 0 40 BDAB COCCOc1nn(C)c2cc(C(C)=O)ccc12 225773422 APONNWMEIZLURY-UHFFFAOYSA-N 248.282 1.801 0 40 BDAB C[C@H](CNCCCN(C)C)C(=O)OC(C)(C)C 47219093 NAZHXTMMFSTLLN-LLVKDONJSA-N 244.379 1.506 0 40 BDAB CCOC(=O)c1cnc(Cl)c(OC)c1 238272499 ZLMRRTCVMROHOY-UHFFFAOYSA-N 215.636 1.920 0 40 BDAB COC(=O)C(C)(C)N(C)C(=O)OC(C)(C)C 96675808 HZFAIMKGZQHPDC-UHFFFAOYSA-N 231.292 1.805 0 40 BDAB NC[C@H]1[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]12 247634475 DADZZUVKEHQCEL-XYYAHUGASA-N 236.746 1.977 0 40 BDAB c1ccc(OC[C@@H]2C[C@@H]3NCCO[C@H]3C2)nc1 253588570 IMNVOPBCAIYZKB-WOPDTQHZSA-N 234.299 1.227 0 40 BDAB Cn1nc(NCc2ccccc2)cc1C(N)=O 256051175 IAMSFAHPDWXEDC-UHFFFAOYSA-N 230.271 1.131 0 40 BDAB NC(=O)c1ccc(NNC2CCCC2)nc1 536955593 ZURPBJWNKSXNIM-UHFFFAOYSA-N 220.276 1.040 0 40 BDAB CCCNC(=O)Nc1ccc(C(N)=O)cc1 5951909 DWQGQHPEZBAOCZ-UHFFFAOYSA-N 221.260 1.317 0 40 BDAB NC[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 44544886 DCANZKNKGZKOKH-MRVPVSSYSA-N 218.256 1.370 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccco1 46016202 DLXIMZXNXTYULI-JTQLQIEISA-N 245.282 1.821 0 40 BDAB N[C@H]1CCCN(C(=O)c2cccc(F)c2F)C1 54212022 QGMHEUQRXPVENG-QMMMGPOBSA-N 240.253 1.528 0 40 BDAB CS(=O)(=O)c1c(F)cccc1C=O 169807116 FHKXMEUJJMGPBV-UHFFFAOYSA-N 202.206 1.042 0 40 BDAB CC(C)[C@H](C)NC(=O)N[C@H](C)c1nncn1C 43066845 GNCLYNVMCQQPRY-DTWKUNHWSA-N 239.323 1.220 0 40 BDAB O=C(O)CC[C@]12CCCC[C@@]1(O)OC(=O)CC2 518858 IIYRECQWHLPTMB-NWDGAFQWSA-N 242.271 1.437 0 40 BDAB biogenic C[C@H]1CN(C(=O)OC(C)(C)C)C[C@]1(F)CO 606301618 QOKZNPCLYAZHLP-KWQFWETISA-N 233.283 1.574 0 40 BDAB O=C(OCc1ccccc1)N1[C@H]2CC[C@@H]1CNC2 306662511 PTTFWQHWHMDPNS-BETUJISGSA-N 246.310 1.759 0 40 BDAB C[C@@H]1O[C@@H](C(Cl)(Cl)Cl)NC1=O 1735925 POJOLBZNOBOLAH-OKKQSCSOSA-N 218.467 1.218 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CNCC[C@@H]1F 616568957 JDXULPYBAYEORK-IUCAKERBSA-N 232.299 1.553 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2C[C@H]2C[C@@H]1CO 115719051 DBOGUJDUACLSTB-HLTSFMKQSA-N 213.277 1.377 0 40 BDAB O=C([C@H]1CC=CCC1)N1CC(n2ccnn2)C1 336363249 ODGRIYOJKMQKNW-JTQLQIEISA-N 232.287 1.018 0 40 BDAB COCOc1ccc(C=O)cc1OCOC 15974635 RYTSFSLVJDNOHI-UHFFFAOYSA-N 226.228 1.465 0 40 BDAB in-vitro NCC(=O)NCc1cccc(C(F)(F)F)c1 19486498 VYFKYKSULVGBAQ-UHFFFAOYSA-N 232.205 1.280 0 40 BDAB C[C@@H]1NC(=S)N(C[C@@H](C)c2ccccc2)C1=O 14112468 UUPKPAHLNKVNJB-ZJUUUORDSA-N 248.351 1.895 0 40 BDAB CC(=O)N/C(C)=C\C(=O)Oc1ccccc1 16778425 PVXAMESFIBJTTP-HJWRWDBZSA-N 219.240 1.632 0 40 BDAB CN1CCC(=C2SC(=S)N=C2O)CC1 16778946 BMDPMGZTAWIJPQ-UHFFFAOYSA-N 228.342 1.954 0 40 BDAB CC(C)C(=O)NCc1nc(-c2cccnc2)n[nH]1 19086218 UAECCPONBBBBGX-UHFFFAOYSA-N 245.286 1.139 0 40 BDAB c1ccc(-c2nc([C@H]3CCCNC3)no2)nc1 19402986 SVYZNJWLLXPIOM-VIFPVBQESA-N 230.271 1.599 0 40 BDAB CC(=O)c1ccc(O)c(/C=C2\CCOC2=O)c1 1646550 ZJZBRSXUNGZMGF-JXMROGBWSA-N 232.235 1.925 0 40 BDAB COc1ccccc1NC(=O)CC(N)=S 3886747 KEINGNTXFINYPD-UHFFFAOYSA-N 224.285 1.310 0 40 BDAB in-vitro CC(C)CNC(=O)N1CCC[C@H](C(=O)O)C1 19981272 DCMBHCSWZAVBIX-VIFPVBQESA-N 228.292 1.149 0 40 BDAB in-vitro Cc1cccc(N2CCN(CC[C@@H](C)N)CC2)c1 32627398 GTWNGHGXDIZFTP-CQSZACIVSA-N 247.386 1.854 0 40 BDAB in-vitro CNCC(C)(C)CN(C)CCN1CCCC1 63053579 MFSCLDFFZUFREX-UHFFFAOYSA-N 227.396 1.260 0 40 BDAB COc1cc(OCC(F)(F)F)nc(N)n1 3162454 SALSWBKYZMNLET-UHFFFAOYSA-N 223.154 1.009 0 40 BDAB CN(C)[C@@H](CNC(=O)NC1CC1)c1ccccc1 36075842 XTVDMZHMWDCXTE-ZDUSSCGKSA-N 247.342 1.751 0 40 BDAB O=C(c1cc(F)cc(Cl)c1)N1CC[C@H](O)C1 268083554 JBHWYXNMLRLYRI-JTQLQIEISA-N 243.665 1.686 0 40 BDAB Cc1cccc2nc(C(=O)N(C)C)cn12 40009529 AAFQJSNCJXLKGW-UHFFFAOYSA-N 203.245 1.345 0 40 BDAB CN(C)C(=O)NCc1nc2ccccc2[nH]1 20032178 RBIJUFYPCRSKEZ-UHFFFAOYSA-N 218.260 1.334 0 40 BDAB Cc1cc(C)nc(NC2=NC(=O)[C@@H](C)S2)n1 502643 VXNUFCMWALFGIT-SSDOTTSWSA-N 236.300 1.523 0 40 BDAB CC(=O)OCC(=O)Nc1c(C)cccc1C 114075 GSPFJAOFMBRAFV-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB COc1ccc([C@@H]2NC(=O)CS2)cc1 193222 WRUXGMVAJPNHHU-SNVBAGLBSA-N 209.270 1.557 0 40 BDAB CN(C)CCCn1nc(-c2ccccc2)oc1=O 1717616 KKFDVOCRGHZHOE-UHFFFAOYSA-N 247.298 1.455 0 40 BDAB COc1ccc(-c2c[nH]c(=O)nc2N)cc1 1749712 NKHLYZVKNPGQJS-UHFFFAOYSA-N 217.228 1.028 0 40 BDAB COc1ccc2c(c1)C(=O)CC=C(C(=O)O)N2 1872950 QINOSSIUJKIZMJ-UHFFFAOYSA-N 233.223 1.662 0 40 BDAB Cc1ccc2c(c1)C(=O)CC=C(C(=O)O)N2 1872951 AMKFJIISVFWQHC-UHFFFAOYSA-N 217.224 1.962 0 40 BDAB O=c1onc(-c2ccccn2)n1CC(F)F 106405323 DZWPLZMJENGGDH-UHFFFAOYSA-N 227.170 1.163 0 40 BDAB O=C(OCCc1c[nH]nn1)[C@H]1C[C@H]2CC[C@H]1C2 106916670 CIZBBFULMDIGDQ-QXEWZRGKSA-N 235.287 1.327 0 40 BDAB Cc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1 1401218 ANBHGBQJYFEVSD-UHFFFAOYSA-N 249.295 1.403 0 40 BDAB c1cc(-c2nnc3n2CCCCN3)ccn1 44551610 OCRKPUHZQKZWLC-UHFFFAOYSA-N 215.260 1.546 0 40 BDAB Cc1c([C@H]2CC(=O)NC2=O)c2ccccc2n1C 100492710 KRLNMNCESXDUSP-SNVBAGLBSA-N 242.278 1.617 0 40 BDAB CCn1c(S)nc2onc(C)c2c1=N 103482261 FNBIKQVMBCPHGW-UHFFFAOYSA-N 210.262 1.121 0 40 BDAB CCOc1ccc([C@H](CNC)OC)cc1 62711449 QFCDEKHGATVBIT-LBPRGKRZSA-N 209.289 1.992 0 40 BDAB Cc1cccc(N2C(=O)CC(=O)N=C2S)c1 12395121 XZMJBHZQEFYKFY-UHFFFAOYSA-N 234.280 1.544 0 40 BDAB O=C1N=C(O)/C(=C\Cc2ccccc2)N1 12879461 OGOXNNGHEXFLIN-VQHVLOKHSA-N 202.213 1.793 0 40 BDAB Cn1cc(-c2nc3ccsc3c(=O)[nH]2)cn1 48622981 WIJVQJSQFJUKNO-UHFFFAOYSA-N 232.268 1.385 0 40 BDAB CCCNC(=O)[C@@H](C)Sc1nncs1 13010022 MHYJLIJDEYPUQA-ZCFIWIBFSA-N 231.346 1.545 0 40 BDAB Cc1ccc(CN2CCC(CN)CC2)o1 38534330 OBJSAEJPLYPHSE-UHFFFAOYSA-N 208.305 1.759 0 40 BDAB in-vitro CCCc1nc(CSc2n[nH]c(N)n2)no1 48987140 KEYIFZCSBCGFTI-UHFFFAOYSA-N 240.292 1.015 0 40 BDAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)O)cc1 13166526 DZLLPMGZWXRTEN-GMSGAONNSA-N 219.240 1.979 0 40 BDAB in-vitro O=C(COc1ccccc1)NCCc1c[nH]cn1 13591060 DYQCQBZPYVZWBB-UHFFFAOYSA-N 245.282 1.147 0 40 BDAB CCCS(=O)(=O)N1CCC(C)CC1 5217433 SEITWHKZTGEZOY-UHFFFAOYSA-N 205.323 1.458 0 40 BDAB CCOc1ccccc1C(=O)Nn1cnnc1 5593138 FKFJYESPKJKPTA-UHFFFAOYSA-N 232.243 1.061 0 40 BDAB Cc1ccc(S(=O)(=O)N2CCCC2=O)cc1 14684425 AAXCXJDQWSSCHL-UHFFFAOYSA-N 239.296 1.306 0 40 BDAB CCn1nc(N)cc1CN1CCCC[C@@H]1C 408717394 ZKTAGXCYRVNOHW-JTQLQIEISA-N 222.336 1.860 0 40 BDAB Cc1cc2c(NCCC(=O)O)ncnc2s1 8549563 UPAZUKLRWQLRQP-UHFFFAOYSA-N 237.284 1.886 0 40 BDAB O=C1NCc2cc(Br)sc21 82368783 DYOODSONLYUOFR-UHFFFAOYSA-N 218.075 1.754 0 40 BDAB Cc1nn(C)cc1NCc1cccn1C 20351676 DBTHRYOTJCXTOZ-UHFFFAOYSA-N 204.277 1.679 0 40 BDAB CC(C)C[C@@H](O)CNC(=O)c1ccccc1O 84509822 UAOSZWCAHMYVIA-SNVBAGLBSA-N 237.299 1.529 0 40 BDAB Cc1nc(C)c(CN(C)S(C)(=O)=O)s1 76062346 ABJLVCOHRCVFOY-UHFFFAOYSA-N 234.346 1.151 0 40 BDAB CCn1cc(CNc2cnn(CC)c2)cn1 20350948 VCEVNMJGPCEUBE-UHFFFAOYSA-N 219.292 1.732 0 40 BDAB Cc1nnc(N2CCC(N)CC2)c2ccccc12 35663627 POWHFYGLZWXZTP-UHFFFAOYSA-N 242.326 1.866 0 40 BDAB CNc1nnc(Cc2ccc(F)cc2)o1 521395833 BLSYSYGJXVDWFW-UHFFFAOYSA-N 207.208 1.841 0 40 BDAB Oc1ncnc2cc(OC(F)F)ccc12 1535543726 QYUPHYZWBVICIP-UHFFFAOYSA-N 212.155 1.937 0 40 BDAB COCCN1C[C@@H](O)C[C@@H]1CC(C)C 217886557 KCSROKQMPMKGEU-QWRGUYRKSA-N 201.310 1.114 0 40 BDAB CCN1CCN(c2ccc(CCO)c(C)n2)CC1 72224687 OJTOMZOLRZVECC-UHFFFAOYSA-N 249.358 1.067 0 40 BDAB COC(=O)[C@H]1[C@@H]2CC[C@](C)([C@@H]1O)C2(C)C 216506399 RTJAYDJSTWFECB-APOZVJGGSA-N 212.289 1.593 0 40 BDAB CN1CCC[C@H](Cc2ccc(C(=O)O)nn2)C1 72344035 OHWWUOXYNRFFIV-SECBINFHSA-N 235.287 1.059 0 40 BDAB C[C@H]1CN2CCC[C@H]2CN1Cc1ccccn1 72397523 FYKVCSDPYMFQBU-JSGCOSHPSA-N 231.343 1.750 0 40 BDAB CC(C)c1ccc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc1 77416283 XAPHZMRTRNRBNY-VXGBXAGGSA-N 247.294 1.724 0 40 BDAB Ic1cnsc1 39325976 ORPLUOOTMBZERD-UHFFFAOYSA-N 211.027 1.748 0 40 BDAB in-vitro CC(=O)Nc1ccc(-n2cc(Cl)cn2)nc1 72402083 RMESLTFIFLUCTA-UHFFFAOYSA-N 236.662 1.879 0 40 BDAB C[C@@H]1C[C@@H](C)CN(c2ccc(N)cc2C(N)=O)C1 41081958 RCVZSTNIJNZFQK-NXEZZACHSA-N 247.342 1.850 0 40 BDAB CC[C@@H]1CCCCN1c1nnc(N)s1 83347084 PIBHWWJNCHHZSE-SSDOTTSWSA-N 212.322 1.889 0 40 BDAB CC1(C)CN(C[C@@H](O)C(F)(F)F)CCO1 82680140 LKKBTZJDAGNOSY-SSDOTTSWSA-N 227.226 1.020 0 40 BDAB CCNC(=O)c1cc(N)ccc1NC1CC1 225455832 SVGOWKVPCMJJRU-UHFFFAOYSA-N 219.288 1.593 0 40 BDAB O=C1CCC[C@]2(CCCN(Cc3ccoc3)C2)N1 96049933 UBADBJGPDAYBSU-CQSZACIVSA-N 248.326 1.914 0 40 BDAB COCCn1c(C)cc(Cl)cc1=O 95098138 XKPBIFKTTCWILM-UHFFFAOYSA-N 201.653 1.457 0 40 BDAB NC(=O)c1ccc(OC(F)(F)F)cc1F 91252284 XIMSWKYWHVBWDF-UHFFFAOYSA-N 223.125 1.823 0 40 BDAB CC(=O)NCCCSCc1ccccn1 96494688 NOGQQLLIYMLFAZ-UHFFFAOYSA-N 224.329 1.841 0 40 BDAB CC[C@H]([C@@H](O)c1ccc(C)cc1)S(C)(=O)=O 96519487 VWZGYQMTNJDGNU-NEPJUHHUSA-N 242.340 1.852 0 40 BDAB CCOC(=O)[C@@H](N)c1c[nH]c2cc(F)ccc12 91691752 IDWXTUPQXHNJHO-NSHDSACASA-N 236.246 1.870 0 40 BDAB COC(=O)c1cc(N)cc(Br)c1F 98095433 NEXQWIXZHGVDDY-UHFFFAOYSA-N 248.051 1.957 0 40 BDAB O=C(O)c1nn2c(c1Br)CCCC2 96511742 FZMHHELEXKSIKA-UHFFFAOYSA-N 245.076 1.680 0 40 BDAB CC(C)NC(=O)N1CCC[C@]2(CCCNC2)C1 96157175 UIOARNAHHXQWKV-ZDUSSCGKSA-N 239.363 1.570 0 40 BDAB CC(C)(C)OC(=O)N1CCC2CC1(CN)C2 95743355 XXWYHWOXIDZAFA-UHFFFAOYSA-N 226.320 1.735 0 40 BDAB c1ccc(-n2ncnc2[C@@H]2CCCCN2)nc1 96524338 MBMWMYWCGGRTSI-JTQLQIEISA-N 229.287 1.477 0 40 BDAB Nc1ccc([S@](=O)C(F)(F)F)cn1 242390155 ABFDGENISMKPFQ-ZDUSSCGKSA-N 210.180 1.291 0 40 BDAB CCCn1cc(CNC[C@H]2CCCO2)c(C)n1 256052391 NDIFJXAFOZPGQW-CYBMUJFWSA-N 237.347 1.870 0 40 BDAB COc1ncc(NC(=O)/C=C/c2ccco2)cn1 85471987 QHHFRZCQCHDDJZ-SNAWJCMRSA-N 245.238 1.730 0 40 BDAB Cc1nc[nH]c1CN1CCC[C@@H]1c1cnccn1 257294623 QUYVWFZIEOQGIZ-CYBMUJFWSA-N 243.314 1.845 0 40 BDAB CC(C)c1cccc2nc(C(=O)O)nn12 669370716 UJLPPAITABAZOD-UHFFFAOYSA-N 205.217 1.551 0 40 BDAB COc1ccc2nc(OC)c(N)cc2c1 685938201 GCRSYYVNHKKEMH-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB Cc1nc([C@@H]2CCCN2C(C)C)cc(=O)[nH]1 72356968 VFQFBJNKOMVKSO-NSHDSACASA-N 221.304 1.624 0 40 BDAB O=C(O)C1CCN(C(=O)CC2CC2)CC1 36972795 JEJCQGSXIPCNLL-UHFFFAOYSA-N 211.261 1.110 0 40 BDAB CC[C@H](C)NC(=O)CN1C[C@H](C)OC[C@@H]1C 45784620 RWMMOYDTTZOTLV-DCAQKATOSA-N 228.336 1.010 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc(OC)cc1 83881390 ZFOSFIBNCYKUEB-VIFPVBQESA-N 223.272 1.519 0 40 BDAB CCOC(=O)[C@@H]1CN[C@H](c2ccccc2)C1 95635259 PBHVLJGBLGLONL-RYUDHWBXSA-N 219.284 1.900 0 40 BDAB in-vitro O=C(NCC(F)(F)F)N1CCC=C(F)C1 95996736 KVYSCXRUUKYRAG-UHFFFAOYSA-N 226.173 1.817 0 40 BDAB CC(C)(COCc1ccccc1)NCC(N)=O 252509779 YVFNZBUPZJQHHO-UHFFFAOYSA-N 236.315 1.057 0 40 BDAB CC(C)NC(=O)COc1ccc(C(=O)O)cc1 13034320 ONLKUCVNMPBMFG-UHFFFAOYSA-N 237.255 1.288 0 40 BDAB COC(=O)C12CC3C[C@@H](C1)C(=O)[C@H](C3)C2 12416602 DUPFRYAOGHZOCO-UVSREPBJSA-N 208.257 1.555 0 40 BDAB O=C(NCCc1ccccc1)[C@@H]1CCCN1 11754397 VMZJWMLESLZMMJ-LBPRGKRZSA-N 218.300 1.097 0 40 BDAB N[C@@H](CCN1CCCCC1)CN1CCCCC1 19366564 NTCMQIAVHJSZET-AWEZNQCLSA-N 239.407 1.676 0 40 BDAB Clc1cc(NC2CCNCC2)ncn1 38579831 HVTJPJSIICOPAE-UHFFFAOYSA-N 212.684 1.294 0 40 BDAB CN(C)C[C@H]1CCCCC[C@H](CN(C)C)C1=O 3593636 IFVFPEMDOGILFX-CHWSQXEVSA-N 240.391 1.875 0 40 BDAB C[C@H](N)[C@H](O)c1c(F)cccc1Cl 20216931 YUONVKUIXPCNAA-CDUCUWFYSA-N 203.644 1.860 0 40 BDAB in-vitro C[C@@H]1CN(c2ccccc2N)C[C@@H](C)O1 21952095 IDHWZCIKOONKTO-NXEZZACHSA-N 206.289 1.882 0 40 BDAB in-vitro CNC(=S)Nc1cccnc1Cl 3361546 LWXBBWSTJKOFGH-UHFFFAOYSA-N 201.682 1.651 0 40 BDAB Cc1ccccc1[C@H](C)NS(=O)(=O)N(C)C 27951509 VZKPGHSEEWXCPJ-JTQLQIEISA-N 242.344 1.452 0 40 BDAB CC(=O)N1CC[C@H](Oc2ccc(C)cn2)C1 238948093 WPQIPASBSJBARQ-NSHDSACASA-N 220.272 1.390 0 40 BDAB COCCN1CC[C@@H](O)[C@H]2CCCC[C@@H]21 4687084 AHGSGJBYLULRAA-SDDRHHMPSA-N 213.321 1.258 0 40 BDAB CNC(=O)Cc1cc(=O)oc2cc(OC)ccc12 9705054 JXAOWIRWKRQWRC-UHFFFAOYSA-N 247.250 1.090 0 40 BDAB CC(C)(C)N1CC(Oc2ncc(Cl)cn2)C1 585652107 WCYMPXPOZAGXPF-UHFFFAOYSA-N 241.722 1.992 0 40 BDAB CC(=O)NC[C@H](Cc1ccccc1)C(=O)O 35086480 DGPUYIJHZUKPRB-NSHDSACASA-N 221.256 1.066 0 40 BDAB O=C(NCCSC1CCCC1)[C@H]1CCCO1 40082580 ASWNHDKRZFZQNJ-LLVKDONJSA-N 243.372 1.957 0 40 BDAB CC(=O)Oc1ccc(C(=O)N2CCCC2)cc1 49689 USLHFZHOXXUAOV-UHFFFAOYSA-N 233.267 1.848 0 40 BDAB COC[C@@H](C)NC(=O)CCc1ccco1 40480713 MVGRCDCBTDIBDE-SECBINFHSA-N 211.261 1.363 0 40 BDAB O=C(O)CCC(=O)Nc1cccc(C(=O)O)c1 216961 IKRKGFIXYILHIJ-UHFFFAOYSA-N 237.211 1.188 0 40 BDAB biogenic,in-vivo CNC(=O)c1ccc2c(c1)OCCCO2 32716579 MXGDASHMMGENJY-UHFFFAOYSA-N 207.229 1.208 0 40 BDAB COc1ccc2c(c1)[C@@H](C(=O)O)CCO2 41217081 AJPHXXMOQFVTFQ-QMMMGPOBSA-N 208.213 1.646 0 40 BDAB O=C(CF)NCCc1c[nH]c2ccccc12 31256 JZISOPFPPJZPMY-UHFFFAOYSA-N 220.247 1.796 0 40 BDAB COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1 40819 MIQUNHVACOZKJH-SECBINFHSA-N 225.288 1.341 0 40 BDAB C[C@H](O)CCNC(=O)c1cccnc1Cl 42783903 XYJJMZFWGBIEBJ-ZETCQYMHSA-N 228.679 1.236 0 40 BDAB OCCOc1ccccc1OCC(F)(F)F 34457884 XUQLAUDPJQVGNN-UHFFFAOYSA-N 236.189 1.999 0 40 BDAB CCOC(=O)[C@H](C)N(C)C(=O)[C@H]1CC=CCC1 79095058 QUVVQYUWOXQCJI-QWRGUYRKSA-N 239.315 1.753 0 40 BDAB CNC(=O)N1C[C@H]2CC[C@@](C)(C1)OC2(C)C 1584289 VVTKWIGEYMKJLX-SKDRFNHKSA-N 226.320 1.605 0 40 BDAB CN(C)C(=O)OC[C@H]1COc2ccccc2O1 1699937 WSCKMRCIWCXCBS-SECBINFHSA-N 237.255 1.525 0 40 BDAB CC(C)OC(=O)[C@@H](CC(=O)O)N1CCCCC1 2240424 CVOAKDWYHKHWOE-SNVBAGLBSA-N 243.303 1.267 0 40 BDAB CC[C@H](C)C(=O)NCc1cccc(C(N)=O)c1 25334035 LONOHCSDBRCKSK-VIFPVBQESA-N 234.299 1.448 0 40 BDAB CCN(C(=O)c1cn[nH]c1N)c1ccccc1 6693682 FUTQJOLLVXXWTL-UHFFFAOYSA-N 230.271 1.659 0 40 BDAB CC(C)C(=O)Nc1ccccc1-n1cncn1 44647390 FCHORWFYCCQAEU-UHFFFAOYSA-N 230.271 1.862 0 40 BDAB Cc1cc(OCC(=O)Nc2ncccc2C)no1 27651334 XSWNZAOOWHSNEL-UHFFFAOYSA-N 247.254 1.704 0 40 BDAB CNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)c1ccco1 107260810 JPBMMOQUYNCOET-QXEWZRGKSA-N 248.282 1.019 0 40 BDAB CN(Cc1ccccn1)Cc1ccnn1C 97113799 SCNJGYUWDWUPMG-UHFFFAOYSA-N 216.288 1.447 0 40 BDAB CCOC(CN1CCO[C@H](C)[C@@H]1C)OCC 97161668 PONWXVYXUCWJPQ-WDEREUQCSA-N 231.336 1.495 0 40 BDAB Cc1ccc2[nH]c(=O)c(CNCCCO)cc2c1 2584227 NDHUHDYGQMILBJ-UHFFFAOYSA-N 246.310 1.309 0 40 BDAB COc1cc(CC(C)=O)cc(OC)c1OC 2558116 WDNDMVGQGRDIBC-UHFFFAOYSA-N 224.256 1.844 0 40 BDAB in-vitro O[C@H]1C[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)CC[C@H]1O 101816413 SGUPAOBRTOEZCB-WTHWOGDNSA-N 210.317 1.945 0 40 BDAB O=C(NC1CC1)c1ccn(C2CCCC2)n1 28575510 XMFVWIDPQZJETB-UHFFFAOYSA-N 219.288 1.890 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2N 117992001 SIFPHPJZXMHDLP-GUBZILKMSA-N 226.320 1.733 0 40 BDAB NC(=O)N[C@@H](CC(=O)O)c1ccccc1F 12896102 SRWWGOPPQAFXKR-QMMMGPOBSA-N 226.207 1.010 0 40 BDAB Cc1ccnc(I)c1 39215644 DZFWKQYMUZMLSR-UHFFFAOYSA-N 219.025 1.995 0 40 BDAB O=C(O)[C@@H]1CS[C@H](C2CCCCC2)N1 6021904 NGEBHQSOFHCRQW-DTWKUNHWSA-N 215.318 1.682 0 40 BDAB Fc1ccc2c(Cc3nnn[nH]3)c[nH]c2c1 95236445 JDBYAJBMSWYTRK-UHFFFAOYSA-N 217.207 1.411 0 40 BDAB O=C(O)[C@@H]1CSC(c2cccnc2)=N1 19735673 LJGAQGZEJDQDAU-ZETCQYMHSA-N 208.242 1.028 0 40 BDAB in-vitro N[C@@H](C(=O)O)C12CC(C(F)(F)F)(C1)C2 68577048 VVOOIFQERLCXQE-ISGODVSSSA-N 209.167 1.131 0 40 BDAB CC(=O)N1CC2(CC2)c2ccc(N)cc21 71791138 ZWPDDGOGZRNKKC-UHFFFAOYSA-N 202.257 1.667 0 40 BDAB in-vitro O[C@@H](CNC1CCCCC1)C(F)(F)F 5621468 FQOQFPFCGXFDOA-QMMMGPOBSA-N 211.227 1.832 0 40 BDAB C=CC(=O)Nc1cccc(CC(=O)O)c1 83739349 WQYPKQMRWYBKJM-UHFFFAOYSA-N 205.213 1.438 0 40 BDAB Cc1ccc(CCCCC(=O)NCC(N)=O)cc1 67266298 ZPFUYTFTJJSQQW-UHFFFAOYSA-N 248.326 1.309 0 40 BDAB CCOc1cncc(N[C@@H](C)[C@@H]2CCCO2)n1 91427469 SSDLEOROBLEIRV-UWVGGRQHSA-N 237.303 1.855 0 40 BDAB Cc1ccccc1OCc1nnnn1C1CC1 69414523 SAQWSVGVYQYSRX-UHFFFAOYSA-N 230.271 1.895 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccoc2)[C@H]1CN 69726326 LIUWQVYLSWVWKV-KOLCDFICSA-N 222.288 1.479 0 40 BDAB CS(=O)(=O)N[C@H](c1ccc(F)cc1)C1CC1 69809169 CQXOBAYVDPESTC-NSHDSACASA-N 243.303 1.826 0 40 BDAB O=C(N[C@@H]1CCC[C@@H](C(=O)O)C1)c1ccco1 70553798 PNRHECSUHBYHNA-RKDXNWHRSA-N 237.255 1.653 0 40 BDAB CN(Cc1cc(N)nn1C)C1CCCCC1 408715526 BMFOCWIMFVNQJR-UHFFFAOYSA-N 222.336 1.767 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)NCc1ccc(C(=O)O)cc1 19267303 IJTOTRUJDDJHPO-KCJUWKMLSA-N 233.267 1.657 0 40 BDAB C[C@@H](c1ccc(F)c(F)c1)[S@](=O)CCO 97046673 NOHUOIMEPOHISK-ZIDLFYJRSA-N 234.267 1.767 0 40 BDAB CO[C@H]1CCN(C(=O)c2cccc(C)c2)C1 75093823 VZCWAOOMRXONLU-LBPRGKRZSA-N 219.284 1.856 0 40 BDAB CCCCCNC(=O)N(C)CC(C)(C)O 75107905 SVZZRRIGXZQLKJ-UHFFFAOYSA-N 216.325 1.589 0 40 BDAB CCO[C@@H]1C[C@H](NC(=O)C2CC2)C12CCC2 89985636 VMEWCOIDIPCMFV-WDEREUQCSA-N 223.316 1.860 0 40 BDAB COC(=O)[C@@H]1C[C@@H](N(C)C)[C@H](c2ccccc2)N1 113385860 IZJYHJBPCFWESU-XQQFMLRXSA-N 248.326 1.193 0 40 BDAB NC[C@@]1(CO)C[C@H]1c1c(F)cccc1Cl 62713505 OOIYCSVCKAYPSO-WRWORJQWSA-N 229.682 1.904 0 40 BDAB CCc1ccc(CCC(=O)N[C@@H](C)C(=O)O)cc1 36966213 BLEBBBKCYATJOW-JTQLQIEISA-N 249.310 1.771 0 40 BDAB C[C@]1(c2ccc(F)cc2)CC(=O)NC1=O 36928995 OUTUPNINQIXCJZ-LLVKDONJSA-N 207.204 1.130 0 40 BDAB in-vitro CC[C@H](C)[C@@H](NC(=O)NCC(C)C)C(=O)O 6358484 TYDFZSIYTRNVEN-DTWKUNHWSA-N 230.308 1.441 0 40 BDAB biogenic O=C(OCC(F)(F)C(F)F)C(F)F 72265739 JXIXWHXKUMLBSQ-UHFFFAOYSA-N 210.073 1.695 0 40 BDAB COc1ccc(N[C@H]2CCC[C@@H]2N)cc1 218874864 XXDNHQXVLGQASR-RYUDHWBXSA-N 206.289 1.987 0 40 BDAB COC(=O)c1nn(CC(F)F)cc1Cl 72209499 QTEOUTAJIPLPFC-UHFFFAOYSA-N 224.594 1.588 0 40 BDAB CN1C(=O)[C@@](C)(C(=O)O)Sc2ccccc21 32500678 CNNINDFYZIMGFO-NSHDSACASA-N 237.280 1.598 0 40 BDAB CCOC(=O)c1cc(N)n(-c2cccc(F)c2)n1 71978712 APNKGUUFFFFTOX-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB C[C@H]1C[C@H](C)CN(c2ccc(N)cc2C(N)=O)C1 41081956 RCVZSTNIJNZFQK-UWVGGRQHSA-N 247.342 1.850 0 40 BDAB Cc1ncc([C@@H](CN)N2CCCCC2)cn1 74073206 SLCWACIQXYOTGW-GFCCVEGCSA-N 220.320 1.271 0 40 BDAB Cn1ccnc1CN1CCC[C@H]1c1ccncn1 72357324 DEOKCSOYCYIXEP-LBPRGKRZSA-N 243.314 1.547 0 40 BDAB CNCc1cc(-c2cccs2)nn1C 72226265 FNSMVYXGHGGABA-UHFFFAOYSA-N 207.302 1.868 0 40 BDAB CC(=O)N1C[C@H](C)O[C@H](c2ccccc2)C1 41421348 OKEZEKZIODUEIN-GWCFXTLKSA-N 219.284 1.995 0 40 BDAB Cc1ccc(N)cc1N1C[C@@H](C(=O)O)CC1=O 45953549 MMIKSTBAHYRTGI-QMMMGPOBSA-N 234.255 1.015 0 40 BDAB OCc1nc(C(F)(F)F)n2c1CCCC2 225746339 OKTXHLNYSHLZGF-UHFFFAOYSA-N 220.194 1.731 0 40 BDAB Fc1cccc(N2CCCNCC2)c1F 42325595 OSSXFSAJVAPKGT-UHFFFAOYSA-N 212.243 1.765 0 40 BDAB COCCNCc1ccc2cc[nH]c2c1 40457326 NABHNMYWKPFGCS-UHFFFAOYSA-N 204.273 1.904 0 40 BDAB CCOCCOCC[C@H]1CCCNC1 42771614 DELOHVRANFGRNX-LLVKDONJSA-N 201.310 1.429 0 40 BDAB C[C@H]1[C@H](C(=O)O)CC(=O)N1Cc1ccccc1 81926015 ZIVQKPVGSLVHBO-GXSJLCMTSA-N 233.267 1.508 0 40 BDAB CCOC(=O)Nc1cnc2ccnn2c1 225573563 SHEIHZABFJNKNX-UHFFFAOYSA-N 206.205 1.298 0 40 BDAB COC(=O)c1ccc2c(c1)c(C=O)cn2C(C)=O 228946615 QVISOSRVGSOAMM-UHFFFAOYSA-N 245.234 1.901 0 40 BDAB O=C(NC[C@@H]1CO1)[C@@H]1C[C@H]1c1ccccc1 95097029 PDXKWUVLPMSSRR-GRYCIOLGSA-N 217.268 1.305 0 40 BDAB CSC[C@@H](C)CNC(=O)N[C@]1(C)CCOC1 96485129 ZPXMEVQRMIOGFY-GXSJLCMTSA-N 246.376 1.464 0 40 BDAB C1CC(N2CC[C@]3(CCOC3)C2)CCO1 96051058 WMUSSPCVQOEZOQ-LBPRGKRZSA-N 211.305 1.278 0 40 BDAB CCOc1cc(N(C)CCSC)ncn1 97096923 CDYCHLGRHOURJL-UHFFFAOYSA-N 227.333 1.675 0 40 BDAB Cn1cccc1-c1nc(C[C@H]2CCCNC2)no1 96511466 OUGYHTZSUIPPIE-SNVBAGLBSA-N 246.314 1.617 0 40 BDAB COc1cccc(CCN2CCC(CN)CC2)c1 96523627 IGPOWZIEHBXGBB-UHFFFAOYSA-N 248.370 1.908 0 40 BDAB CCCCN1CCN(C[C@@H](N)C(C)C)CC1 96523756 LZOXQKYHVVESEX-CYBMUJFWSA-N 227.396 1.387 0 40 BDAB CN(CCCCCF)[C@@H]1CCCCNC1=O 252503341 VBPCPKUEFNPCOQ-LLVKDONJSA-N 230.327 1.727 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2[C@H]3C[C@H]1[C@H](O)[C@@H]23 252516242 QQWNMEZVLGRHLB-PXSBVEPCSA-N 225.288 1.136 0 40 BDAB O=C(O)/C(S)=C\c1ccc2c(c1)OCCO2 263616992 LNRMEBSRSKQWLH-UXBLZVDNSA-N 238.264 1.813 0 40 BDAB COC[C@@](C)(CNC(=O)C(C)(C)C)OC 575613828 WGELJMBYYNLZLZ-LLVKDONJSA-N 217.309 1.200 0 40 BDAB O=C(NCC1CCCC1)NC[C@H]1CCC[C@@H]1O 72304772 MWDZYYSQWXOADK-NEPJUHHUSA-N 240.347 1.637 0 40 BDAB Cc1cc(C(=O)N2CCSCC2)no1 48251871 CGSPVZJRYNSXPK-UHFFFAOYSA-N 212.274 1.172 0 40 BDAB COC(=O)[C@H](C)Oc1ccc(NC(C)=O)cc1 47873788 TWFHSCGNSXDUMW-QMMMGPOBSA-N 237.255 1.585 0 40 BDAB Cc1nc(N)c(C(=O)O)cc1Br 88260444 MMSGZTCERYHJBI-UHFFFAOYSA-N 231.049 1.433 0 40 BDAB O=C(NCC1CCOCC1)c1ccncc1F 172733708 TVGRDAWQODQPDQ-UHFFFAOYSA-N 238.262 1.377 0 40 BDAB CCN(CC)C(=O)NC[C@H]1CCCN1CC 97010810 TUBWTXROYMMMBC-LLVKDONJSA-N 227.352 1.522 0 40 BDAB O[C@@H]1CCN(c2ccc(C(F)(F)F)nc2)C1 1888844068 VNLQENYCMVQXKK-MRVPVSSYSA-N 232.205 1.671 0 40 BDAB O=C(c1cccs1)N1CCn2nccc2C1 238866950 LZOADSHETKVBLV-UHFFFAOYSA-N 233.296 1.601 0 40 BDAB C[C@@H](O)C[C@H]1CCC[C@H](C[C@@H](C)O)N1 5083196 RLVDVFLJEJAKEW-GWOFURMSSA-N 201.310 1.039 0 40 BDAB O=C(c1ccccc1F)N1CCC[C@@H](CO)C1 5583618 SLIZFDMPNIHXCK-SNVBAGLBSA-N 237.274 1.670 0 40 BDAB CC(C)CNS(=O)(=O)c1cccc(N)c1 11851263 FBCMXYUDYLXISX-UHFFFAOYSA-N 228.317 1.203 0 40 BDAB O=C(N[C@H]1CCCNC1)c1ccccc1 19263731 ZFLKDMGBVZHBAC-NSHDSACASA-N 204.273 1.168 0 40 BDAB CC/C(=C\c1ccccc1)[C@H]1NC(=O)NC1=O 5482074 SXNCBQIKEAGDNP-RJCSOLBVSA-N 230.267 1.688 0 40 BDAB COC(=O)/C=C/[S@@](=O)c1ccc(C)cc1 6087990 KPTMWEXKNADVTD-KIUWMYQTSA-N 224.281 1.789 0 40 BDAB CS(=O)(=O)c1nccc2ccccc12 6198400 VSYAIJANWKDHIV-UHFFFAOYSA-N 207.254 1.638 0 40 BDAB CC(C)C[C@@](C)(O)[C@@]1(C)OC[C@H](C)O1 4769148 DWWRLZRKXWCEER-AXFHLTTASA-N 202.294 1.935 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](N)[C@@H]2C[C@H]2C1 250595834 RGUXKOMAMWNWBO-YIZRAAEISA-N 212.293 1.201 0 40 BDAB O=C(O)c1nn(-c2ccccc2F)ccc1=O 31978815 QQIVGQDNKIPKLR-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB Cc1nnc(NC(=O)c2ccccn2)s1 1470692 OBASSWNTKSWRSH-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB CN(C[C@H](O)C(F)(F)F)C1CCC(O)CC1 225455372 JHDSHQDQBGQVHW-HACHORDNSA-N 241.253 1.145 0 40 BDAB CCC(=O)NCc1ccc(N(C)C)nc1 36393514 SDDMIVANVSWSOT-UHFFFAOYSA-N 207.277 1.174 0 40 BDAB O=C(c1cc[nH]n1)N1C[C@@H]2CC[C@H](C1)C2(F)F 1565552620 PTLMQFPQJDJZPZ-OCAPTIKFSA-N 241.241 1.527 0 40 BDAB O=C(N[C@@H]1COC[C@H]1F)C1CCCC1 585298799 JVANXZXVKORPCB-RKDXNWHRSA-N 201.241 1.030 0 40 BDAB O=C(NCc1ccco1)[C@@H]1N[C@H]2CC[C@H]1C2 503842144 BGQKRVWGJITHFC-ATZCPNFKSA-N 220.272 1.036 0 40 BDAB COc1ccccc1-c1nnc2sc(N)nn12 20159107 FTHZPNNSKFAAEB-UHFFFAOYSA-N 247.283 1.444 0 40 BDAB O=C(O[C@@H]1CC[C@H]2CO[C@H]1O2)c1ccccc1 100872981 KOPDAWYQWUDPQJ-LOWVWBTDSA-N 234.251 1.747 0 40 BDAB CN1C(=O)/C(=C/c2ccccc2O)OC1=S 285414 PNOWZCYWVFSOMA-TWGQIWQCSA-N 235.264 1.507 0 40 BDAB Cn1ccnc1CNc1ccc(C(=O)O)cc1 51921410 ZQGSZOJGSFKTSS-UHFFFAOYSA-N 231.255 1.730 0 40 BDAB Cc1ccccc1[C@@H]1N[C@H](C(=O)O)CS1 102670 QZTWUCKRQBPLEB-VHSXEESVSA-N 223.297 1.783 0 40 BDAB COC(=O)c1ccc(O[C@@H]2CCCNC2)cc1 42782859 XKQYHLDWMZYKNJ-GFCCVEGCSA-N 235.283 1.604 0 40 BDAB Cc1ccc(NC(=O)COCC(=O)O)cc1 1426299 VNFXYWDWGNLTLV-UHFFFAOYSA-N 223.228 1.035 0 40 BDAB Cc1cc2nnc(N)c(N)nnc1cc2C(C)C 1678957 OFEXSWDBMXIDDZ-UHFFFAOYSA-N 244.302 1.578 0 40 BDAB CCCCNCCOC(=O)c1ccc(N)cc1 1710401 VHNVXIXPZPUTGD-UHFFFAOYSA-N 236.315 1.815 0 40 BDAB CC(C)C1(c2ccccc2)CNC(=O)NC1 1751911 BPQWWFDYZNNBGT-UHFFFAOYSA-N 218.300 1.893 0 40 BDAB NC(=O)[C@H](Sc1ncc[nH]1)c1ccccc1 78931959 NYHRCHWHJICOPY-SECBINFHSA-N 233.296 1.728 0 40 BDAB [O-][n+]1c2c([n+]([O-])c3c1CCCC3)CCCCC2 1843237 GLPIIXWINIELFA-UHFFFAOYSA-N 234.299 1.101 0 40 BDAB COC(=O)CCCN1CCO[C@@H]2CCCC[C@@H]21 43426023 QLVOZDAMDXCEMB-NWDGAFQWSA-N 241.331 1.583 0 40 BDAB Cn1ccnc1SC[C@H]1CCCNC1 43471619 GWDHIPVROCENHN-VIFPVBQESA-N 211.334 1.512 0 40 BDAB Cc1cc2sc3nc(=O)[nH]c(=O)n3c2cc1C 4702862 CXNSQRSRIRUHIW-UHFFFAOYSA-N 247.279 1.214 0 40 BDAB CCc1ccccc1NC(=O)CSCCO 8088419 YCGFWXMSVIBBEN-UHFFFAOYSA-N 239.340 1.913 0 40 BDAB Cc1ccc(OCCN2CCC[C@H](O)C2)cc1 47915834 WNDCTCWRSLRIIQ-ZDUSSCGKSA-N 235.327 1.831 0 40 BDAB Cc1ccc(NC(=O)Cn2cncn2)cc1F 46082449 QJDCGHGCQAOECL-UHFFFAOYSA-N 234.234 1.364 0 40 BDAB CN(C)C(=O)CN1CCC[C@@H]1c1ccsc1 46088474 AVOXRFVPJAIWSD-LLVKDONJSA-N 238.356 1.973 0 40 BDAB Cc1nnc(Nc2ccc3cn[nH]c3c2)[nH]c1=O 11903671 ZSKYCYMKROEQFL-UHFFFAOYSA-N 242.242 1.093 0 40 BDAB Cc1cccc2c1cnn2CCC(=O)N(C)C 57280357 GUUGEBJAQLJSIX-UHFFFAOYSA-N 231.299 1.823 0 40 BDAB CCc1oc(C(=O)Nc2nncn2C)cc1C 97379051 MPFRWVGJGCUBDN-UHFFFAOYSA-N 234.259 1.531 0 40 BDAB CC(=O)N(C)c1ccccc1C(=O)NC1CC1 12973469 RDBQOKGAETXLQJ-UHFFFAOYSA-N 232.283 1.562 0 40 BDAB C[C@@H](NCc1ccccc1Cl)C(=O)O 19787704 FHNTYTHJNWCVLN-SSDOTTSWSA-N 213.664 1.903 0 40 BDAB in-vitro Cc1ccc2nc(S[C@@H](C)C(N)=O)[nH]c2c1 6506670 FZGJIWNCLUGBOB-ZETCQYMHSA-N 235.312 1.837 0 40 BDAB COC(=O)[C@@]1(C(F)(F)F)CC=CCO1 4698298 PWRVOHRDESZIIS-SSDOTTSWSA-N 210.151 1.437 0 40 BDAB CCNC(=O)[C@H](C)Nc1cc(C)ccc1OC 7919484 YLEPVBOQUHGBQA-JTQLQIEISA-N 236.315 1.940 0 40 BDAB N[C@H]1CCCN(c2ccc(F)cc2F)C1=O 70061676 ICHBVVBYLROTKC-VIFPVBQESA-N 226.226 1.419 0 40 BDAB Cc1cc(C)cc(C(=O)NCC(=O)NC2CC2)c1 17122670 JVLDWZSBBRZYOU-UHFFFAOYSA-N 246.310 1.312 0 40 BDAB CC[C@H](C)C(=O)N1CCC[C@H](C)[C@@H]1CN 69726471 SKFDEUREFZEDAD-DCAQKATOSA-N 212.337 1.618 0 40 BDAB C[C@H](N)[C@@H]1CCCN(C(=O)c2ccoc2)C1 69725154 BVXLJWNAGBHENA-VHSXEESVSA-N 222.288 1.479 0 40 BDAB Cc1cccc(NCCC[S@@](C)=O)n1 97162584 PVJUIWDZKXJRAO-AWEZNQCLSA-N 212.318 1.571 0 40 BDAB CC1(C)[C@H]2OCC[C@H]2[C@H]1NC1CCC(O)CC1 85629288 TVXCGIPTSKSCQM-WJFHSMSDSA-N 239.359 1.693 0 40 BDAB CCC(=O)NC[C@](C)(CC)NC(=O)CC 89941760 LZYQBTWKIXSWEI-NSHDSACASA-N 214.309 1.208 0 40 BDAB CCOC(=O)C(C[C@@H]1CCCO1)C(=O)OCC 21986274 DNNUDKVYVAZVKN-VIFPVBQESA-N 244.287 1.298 0 40 BDAB Cc1csc(CNC(=O)N2CC(F)C2)c1 335569932 WHXKGUVGKIFUCI-UHFFFAOYSA-N 228.292 1.920 0 40 BDAB CCn1cc(CNc2ccn(C)n2)cn1 20350940 FRXTVHYXRJXEKP-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB CCNCc1ccccc1OCC(=O)O 62716833 UDVRYRVTLOFMBT-UHFFFAOYSA-N 209.245 1.260 0 40 BDAB CC(C)(C)OC(=O)COc1cccc(N)c1 38054986 SNWXFRCJJPEGER-UHFFFAOYSA-N 223.272 1.989 0 40 BDAB COC(=O)C1=C(O)c2ccccc2NC(=O)C1 39617611 WQIMRHZTKFEKDR-UHFFFAOYSA-N 233.223 1.471 0 40 BDAB CCS(=O)(=O)[C@@H]1[C@H](CO)[C@@H]1c1ccccc1 218027702 LNPABLZLDPMIGA-GRYCIOLGSA-N 240.324 1.196 0 40 BDAB COCCn1nc(CN)c2ccccc21 70630839 RTWPVIIJGZVPOS-UHFFFAOYSA-N 205.261 1.141 0 40 BDAB CCc1nnsc1C(=O)NCC1CCC1 31438561 OOMYFRUYWBIDOD-UHFFFAOYSA-N 225.317 1.630 0 40 BDAB Cn1nc(N)c2cc(C3OCCCO3)ccc21 72319840 OGABMVRFQUBMIT-UHFFFAOYSA-N 233.271 1.591 0 40 BDAB COC(=O)/C(=C\c1ccc(C)o1)CC(=O)O 71617242 ILKHAVFRYUMXOQ-YVMONPNESA-N 224.212 1.619 0 40 BDAB CCn1ccc(NC(=O)c2ccco2)n1 27929705 JGWIPNBHSBREPS-UHFFFAOYSA-N 205.217 1.748 0 40 BDAB CNc1c(Cl)cncc1S(=O)(=O)O 72210806 WPVWTXAVFCSYBZ-UHFFFAOYSA-N 222.653 1.023 0 40 BDAB CCOC(=O)Cc1n[nH]c(-c2ccco2)n1 32501658 IWWOVJIXHRVWBM-UHFFFAOYSA-N 221.216 1.170 0 40 BDAB CN[C@H](C(=O)O)c1c(F)cccc1Cl 37181095 DPTRAKXNEKJJNG-QMMMGPOBSA-N 217.627 1.824 0 40 BDAB CC(=O)Oc1noc(-c2ccccc2C)n1 39402837 QDERYXYQNDPERA-UHFFFAOYSA-N 218.212 1.970 0 40 BDAB Cc1nn2c(c1Br)OCCC2 212982542 FJTDGXCNCVLHNZ-UHFFFAOYSA-N 217.066 1.737 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccc(=O)[nH]c1C 72218193 VJECVFMXPFCJHE-NSHDSACASA-N 220.272 1.367 0 40 BDAB O=C(O)c1cnccc1C(=O)N1CCCCC1 83238433 YPYXWDQQVGPZSK-UHFFFAOYSA-N 234.255 1.406 0 40 BDAB C/C=C/C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12 228934880 NJTSKLYRRVLZHT-ALWPCLGOSA-N 206.289 1.896 0 40 BDAB CCCCn1cc([C@@H](O)C2(CN)CCC2)cn1 85395868 LQYSOMRCYVIKRE-GFCCVEGCSA-N 237.347 1.846 0 40 BDAB CCOC(=O)[C@@H](N)Cc1c[nH]c2ccc(N)cc12 136351277 CLMCTSPTXQRJFQ-NSHDSACASA-N 247.298 1.183 0 40 BDAB CNC(=O)CCn1ncc2c(Cl)cccc21 40759367 ARBFDZPMZMCPSJ-UHFFFAOYSA-N 237.690 1.826 0 40 BDAB O=C(O)C1(Oc2ccc(F)cc2F)CC1 85392198 VSWXAFBANQPLTL-UHFFFAOYSA-N 214.167 1.961 0 40 BDAB CN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccncc1F 96184250 WZRKSNSHXBOGRL-NWDGAFQWSA-N 249.289 1.139 0 40 BDAB CC[C@@](Cl)(C(=O)C(C)(C)C)S(C)(=O)=O 96518415 DBAKUKFAZMEPTC-VIFPVBQESA-N 240.752 1.991 0 40 BDAB CNC(=O)CCOC(=O)c1cccs1 96452544 ARVGFSZJRWYJKM-UHFFFAOYSA-N 213.258 1.041 0 40 BDAB COc1ccc(Cn2cnc(CO)c2)cc1F 234965157 CWDCJIMPPAMTRN-UHFFFAOYSA-N 236.246 1.571 0 40 BDAB CN1CCN(Cc2ccc3c(c2)CNC3)CC1 95643079 JRYCDLRMCRIXHZ-UHFFFAOYSA-N 231.343 1.037 0 40 BDAB O=C(c1ccco1)N1CCCC12CCNCC2 257667004 HNOIWIRZSHXOSH-UHFFFAOYSA-N 234.299 1.638 0 40 BDAB COC(=O)CC1(CNC(N)=O)CCCCC1 255188507 KGHCJLYEJWUQLE-UHFFFAOYSA-N 228.292 1.168 0 40 BDAB Fc1ccc(F)c(OCC2OCCO2)c1 95733887 OYPDBTCXZKYWIL-UHFFFAOYSA-N 216.183 1.717 0 40 BDAB CC1(C)[C@@H](C(=O)NC2CC2)CC[C@@]1(C)C(=O)O 1888834200 OSNBUJBPUQPYMS-RNCFNFMXSA-N 239.315 1.792 0 40 BDAB CC[C@@H](O)Cn1ncc2sccc2c1=O 899355124 NJWAWESVEJUZOS-SSDOTTSWSA-N 224.285 1.229 0 40 BDAB Cc1ncsc1C(=O)N1C[C@H](C)OC[C@@H]1C 46745889 WZKZXPGFBFKVSX-YUMQZZPRSA-N 240.328 1.701 0 40 BDAB CCN(CCC(=O)O)C(=O)Cc1ccsc1 38023055 WFXWJQHOODCHRY-UHFFFAOYSA-N 241.312 1.614 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CC[C@H](CN)C2)c1 53145044 XMOCDNAROYLOLO-CYBMUJFWSA-N 246.354 1.653 0 40 BDAB CC1(C)C(=O)NCCN1Cc1ccccc1 57218665 XERYXNGGIFSBII-UHFFFAOYSA-N 218.300 1.397 0 40 BDAB in-vitro Nc1ccc(OCCN2CCCCC2)nc1 40240176 TUIKLIUCKKEJSQ-UHFFFAOYSA-N 221.304 1.529 0 40 BDAB C[C@@H](NC(=O)c1cc(O)ncn1)c1ccccc1 225524395 YTIRWFUQJYQQQP-SECBINFHSA-N 243.266 1.673 0 40 BDAB CN(C)c1ncc(C=O)cc1Br 694943351 TVEDVRSGQXSJSU-UHFFFAOYSA-N 229.077 1.723 0 40 BDAB C[C@@]1(CO)CCCN(CCc2ccncc2)C1 95434308 DZBLJZAMFUFRDY-CQSZACIVSA-N 234.343 1.719 0 40 BDAB CCOC(=O)CCCCN1CCC(OC)CC1 96417402 TZMVMZJRWAQRCB-UHFFFAOYSA-N 243.347 1.831 0 40 BDAB CO[C@H]1CN(Cc2ccccc2)CC[C@@H]1N 34122476 BNRNKZZNINUCEE-STQMWFEESA-N 220.316 1.235 0 40 BDAB in-vitro CC(C)[C@@H](CO)CC[C@](C)(O)[C@H](O)C(C)C 3845878 JHCIOLXJEDAKNO-UPJWGTAASA-N 232.364 1.799 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CN)C2(CC2)C1 307380524 FPZJBUHYHIZINM-VIFPVBQESA-N 226.320 1.592 0 40 BDAB COC(=O)c1cc(/C=C/C(=O)O)oc1C 7975011 YSASBCPSKJYHQL-ONEGZZNKSA-N 210.185 1.472 0 40 BDAB in-vitro O=C(O)c1nn(-c2cccc(Cl)c2)cc1O 34959261 QLICPCLFCNLDGA-UHFFFAOYSA-N 238.630 1.930 0 40 BDAB in-vitro c1ccc2c(c1)OC[C@@H](CN1CCOCC1)O2 31880691 IFHNHXVGQVKTTI-LLVKDONJSA-N 235.283 1.159 0 40 BDAB Nc1cc(Br)sc1C(=O)O 75422791 ITDLXQNTDUXTGR-UHFFFAOYSA-N 222.063 1.791 0 40 BDAB CCOc1ccc(NC(=S)NC(C)=O)cc1 1480407 CUODKVSCZLUMEE-UHFFFAOYSA-N 238.312 1.918 0 40 BDAB O=C1CS[C@@H]2[C@@H](c3ccccc3)NCCN12 24982132 YVZYMZHIHGQGIU-VXGBXAGGSA-N 234.324 1.232 0 40 BDAB CC(C)(C)N1CC(Oc2nccn3nccc23)C1 585651904 ITBLKYDUSQTISC-UHFFFAOYSA-N 246.314 1.591 0 40 BDAB COC(=O)C(C)(C)N1C[C@H](C)C[C@@H](C)C1 22123087 UBCNRDTZKHEWLX-NXEZZACHSA-N 213.321 1.916 0 40 BDAB CC(C)(C)c1ccc(=O)n(C[C@@H]2CCOC2)n1 336194823 DMQVSCSHEAFKME-JTQLQIEISA-N 236.315 1.577 0 40 BDAB NC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O 20579572 KBLVKDPSCFLUFK-QMMMGPOBSA-N 247.216 1.907 0 40 BDAB O=C1C2CCN(CC2)[C@@H]1Cc1ccccc1 59726330 UGYHGZBKZOGBMP-CYBMUJFWSA-N 215.296 1.892 0 40 BDAB O=C(O)[C@H]1CCN(c2cccc(F)c2)C1 20357893 GLBREGGOOWJRED-QMMMGPOBSA-N 209.220 1.737 0 40 BDAB Cc1nnsc1C(=O)NC1CCCCC1 139059 ICNCWFGLFARJBP-UHFFFAOYSA-N 225.317 1.909 0 40 BDAB O=C(O)c1cnc2onc(C3CC3)c2c1 22221966 YXAXOVMRWOBRAP-UHFFFAOYSA-N 204.185 1.798 0 40 BDAB in-vitro O=C(Nc1nncs1)c1cccs1 320016 QWIIHSJKZGHOLX-UHFFFAOYSA-N 211.271 1.852 0 40 BDAB NCc1nnnn1-c1ccc(C(F)(F)F)cc1 54744867 FWWVHUWUFDEIPY-UHFFFAOYSA-N 243.192 1.140 0 40 BDAB OCn1nc(-c2ccncc2)oc1=S 1023722 UOIMRDOZHPWGLX-UHFFFAOYSA-N 209.230 1.217 0 40 BDAB O=C(N[C@@H]1CCCNC1=O)OCc1ccccc1 3158780 KVHNKJHAXXEKFU-LLVKDONJSA-N 248.282 1.191 0 40 BDAB [O-][n+]1nc(-n2ccnc2)nc2ccc(Cl)cc21 2517010 IQGKIPDJXCAMSM-UHFFFAOYSA-N 247.645 1.102 0 40 BDAB in-vitro CC(C)[C@](C)(C(N)=O)N(C)C(=O)c1ccccc1 3850902 NSJFOVJUDVINHH-CQSZACIVSA-N 248.326 1.659 0 40 BDAB biogenic CCc1c(O)[nH]c2cc(F)ccc2c1=O 3945005 BKZCSFDKBFJSSV-UHFFFAOYSA-N 207.204 1.935 0 40 BDAB COc1ccccc1CCNC(=O)NCC1CC1 25087954 PJVRNFGGKFQGEC-UHFFFAOYSA-N 248.326 1.947 0 40 BDAB Cc1cc(C(=O)N(C)Cc2ccccc2)n[nH]1 6942669 TXJNVKYWSYFMBC-UHFFFAOYSA-N 229.283 1.990 0 40 BDAB C=Cn1nnc(NC(=O)c2ccc(F)cc2)n1 10119543 VCISGVWKZYNTGK-UHFFFAOYSA-N 233.206 1.165 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)[C@H]1c1cccs1 57341407 AAPFIMRYQDNKFR-MUWHJKNJSA-N 225.269 1.352 0 40 BDAB in-vitro CC[C@@H]1CCC[C@H]1NC(=O)N(C)CC[C@H](C)O 108325078 GLPYYMXOCRBNDK-QJPTWQEYSA-N 242.363 1.977 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1ccccn1 27653907 QUXGOMAARHMLSR-UHFFFAOYSA-N 231.255 1.868 0 40 BDAB CC(C)NC(=O)N1C[C@@H](C)O[C@H](C)C1 36393482 FGWUDWHOVBLSJS-RKDXNWHRSA-N 200.282 1.214 0 40 BDAB C[C@H](CC(=O)O)NC(=O)c1ccc(Cl)o1 36981559 WLZUCIFZKWTPBZ-RXMQYKEDSA-N 231.635 1.526 0 40 BDAB COC(=O)c1cc(-c2c(C)nn(C)c2C)on1 2554038 NNNPCPDHHPXPEK-UHFFFAOYSA-N 235.243 1.479 0 40 BDAB COc1ccccc1C(=O)c1ccncc1N 116752309 BMQLYJKJDYJCLP-UHFFFAOYSA-N 228.251 1.903 0 40 BDAB CC(C)Oc1ccc(CNCC(=O)O)cc1 37250819 ARNNDWSYFWZODS-UHFFFAOYSA-N 223.272 1.648 0 40 BDAB CN(CCc1ccncc1)CC[C@H]1CCCNC1 51919455 XWJOMHZYWXMGLI-OAHLLOKOSA-N 247.386 1.946 0 40 BDAB CNCC1CCN(Cc2ccco2)CC1 12370838 LISJAFHYRUEIGV-UHFFFAOYSA-N 208.305 1.711 0 40 BDAB in-vitro NN1C(=O)C[C@@H](c2cccc(Cl)c2)C1=O 101111852 XZEKJPZKBUAPIX-QMMMGPOBSA-N 224.647 1.056 0 40 BDAB CN1[C@H]2CC[C@H]1CC(n1cc(N)cn1)C2 110769083 OUIKAOYFYCUBTM-UWVGGRQHSA-N 206.293 1.263 0 40 BDAB CCc1ccc2c(c1)c(=O)ccn2CC(=O)O 62719704 QIKWSQNDVYCFEK-UHFFFAOYSA-N 231.251 1.649 0 40 BDAB CC1(C)C[C@]2(CCCN(CCN)C2)CCO1 38193804 YIECCTMCXLWQKT-ZDUSSCGKSA-N 226.364 1.616 0 40 BDAB biogenic Cc1cccc(OCc2nnc(S)n2N)c1 26509206 QSNRPMFVVKRYTA-UHFFFAOYSA-N 236.300 1.168 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@@H]2[C@@H](C)N)n1 63192688 KVSXMJZKXXBHMD-DGCLKSJQSA-N 247.342 1.732 0 40 BDAB CCN(CC)S(=O)(=O)c1ccc(CN)cc1 4206270 HRNXLBILTRMFNN-UHFFFAOYSA-N 242.344 1.176 0 40 BDAB O=C1CCS(=O)(=O)c2c(F)cccc21 4218887 GGROUAVJFZEUQS-UHFFFAOYSA-N 214.217 1.186 0 40 BDAB in-vitro Cc1ccc(CSc2nncc(=O)[nH]2)cc1 5625980 VASCMKLJIGCAIU-UHFFFAOYSA-N 233.296 1.766 0 40 BDAB O=C(NCCCn1ccnc1)[C@@H]1C[C@H]2CC[C@@H]1C2 4884457 AMPGTEOZFIESHK-YNEHKIRRSA-N 247.342 1.826 0 40 BDAB CN1CC(=O)N(c2ccc(F)cc2)C1=S 5937155 CZCLPDHAMNBGMJ-UHFFFAOYSA-N 224.260 1.389 0 40 BDAB C[C@@H]1CCCN(C(=O)NCC(F)F)C1 91084491 ZFNDLPSMPCUNCG-SSDOTTSWSA-N 206.236 1.693 0 40 BDAB O=S1(=O)CC[C@H](NCc2ccc(F)cc2)C1 16741335 VRMKOSISKYDBML-NSHDSACASA-N 243.303 1.102 0 40 BDAB CC(C)c1onc(-c2cnn(C)c2)c1C(=O)O 70426847 UVAKVGRNNLEEKN-UHFFFAOYSA-N 235.243 1.897 0 40 BDAB CCN(CC(=O)NCc1ccccn1)CC1CC1 71904337 UKWSWQUZQYHPKX-UHFFFAOYSA-N 247.342 1.430 0 40 BDAB CC(C)(C)c1noc([C@@H]2CC[C@H](CN)O2)n1 87044434 VSCZJJSKWWGIHJ-SFYZADRCSA-N 225.292 1.546 0 40 BDAB O=C(C[C@H]1CCCCN1)N1CCCCCC1 20597494 ZFXQMLGDIXYJGT-GFCCVEGCSA-N 224.348 1.921 0 40 BDAB Cc1ccc([C@H](NS(N)(=O)=O)C(C)(C)C)o1 95397250 ZBGOGLPPUIHIOG-VIFPVBQESA-N 246.332 1.468 0 40 BDAB CSC[C@H](CCO)Nc1cccc(F)n1 76019741 BGWXHRXFJXEEGP-QMMMGPOBSA-N 230.308 1.747 0 40 BDAB C[C@@H](c1ccc(C(=O)O)o1)n1cccn1 62702081 PEYYCOFWWDSYSX-ZETCQYMHSA-N 206.201 1.784 0 40 BDAB COc1cc(CCNc2ccnc(C)n2)ccn1 521395304 ZGMCAVFDXPSZQI-UHFFFAOYSA-N 244.298 1.843 0 40 BDAB COC(=O)C[C@]1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 72207277 FKSIAZGQUYVQCA-JFUSQASVSA-N 210.273 1.945 0 40 BDAB Cc1ccnc(NC(=O)[C@H](N)C(C)C)c1 77488133 IKXQGZXUWROCTQ-SNVBAGLBSA-N 207.277 1.312 0 40 BDAB CCOC(=O)c1cccnc1N[C@@H]1CCCNC1 71397714 TUFRVEIUTRXRSK-SNVBAGLBSA-N 249.314 1.422 0 40 BDAB CCC(=O)N1CCC[C@@H](Cc2ccc(N)nn2)C1 72387242 XFBOZDNVCLVBTC-JTQLQIEISA-N 248.330 1.250 0 40 BDAB CC(=O)Oc1cnc(O)nc1C(F)(F)F 72283990 BHPNWNLTGACXNN-UHFFFAOYSA-N 222.122 1.126 0 40 BDAB CCCCNC(=O)c1n[nH]cc1Br 32611219 SJZGLSQWZMELKO-UHFFFAOYSA-N 246.108 1.702 0 40 BDAB C[C@@H]1COCCN1Cc1nc(C2CC2)no1 44914259 NTMDFEVTNDIHBJ-MRVPVSSYSA-N 223.276 1.168 0 40 BDAB Cc1nnc([C@H]2CCN(C(=O)C3CC3)C2)o1 49170710 JCFSNRGRZAMSLF-VIFPVBQESA-N 221.260 1.104 0 40 BDAB biogenic,in-vitro COc1ccc2c(c1)O[C@]1(C(=O)O)C[C@@H]1C2=O 85392640 SXCXUYLCCUAHIE-PRHODGIISA-N 234.207 1.114 0 40 BDAB CN(C)C(=O)c1c(F)cc(F)cc1F 83446462 NRDPJANKHFYHRV-UHFFFAOYSA-N 203.163 1.806 0 40 BDAB Cc1ccc(-n2cc(C(N)=O)c(C)n2)cc1 226258237 OAPKBBIYCDNSGV-UHFFFAOYSA-N 215.256 1.588 0 40 BDAB O=C(COCC(F)(F)F)N1CCCC1 40107227 BYIAEHPBMKSUEP-UHFFFAOYSA-N 211.183 1.188 0 40 BDAB CCc1c(-c2ccccc2O)n[nH]c1N 228945309 LRZPPTXFOBYBMO-UHFFFAOYSA-N 203.245 1.927 0 40 BDAB Cc1ccsc1C(=O)N1CCOC[C@@H]1C 40509768 KMASDQXXRNOCIX-VIFPVBQESA-N 225.313 1.917 0 40 BDAB Cc1ccnc(N(C)N)c1Br 199542583 XEIBMWRVFZUOQG-UHFFFAOYSA-N 216.082 1.462 0 40 BDAB Cc1noc(CN2CCC[C@@H]2C(F)F)n1 334465339 CHTIXIFTXFUEKA-SSDOTTSWSA-N 217.219 1.608 0 40 BDAB C[C@H]([C@@H](N)c1cccc(F)c1)S(C)(=O)=O 96524790 JBWUTPYLRAAHBX-GMSGAONNSA-N 231.292 1.259 0 40 BDAB CO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1 97953719 FOQIRWRTPLHFLG-MELADBBJSA-N 248.326 1.460 0 40 BDAB CC(=O)N1CC[C@@]2(c3ccccc3)CCNC[C@H]12 96251839 WCQJCPQKOYWKJR-LSDHHAIUSA-N 244.338 1.539 0 40 BDAB Cc1noc(C)c1CCN(C)C[C@H]1CCCN1 96523685 GNTLPJZWWMNSNH-GFCCVEGCSA-N 237.347 1.518 0 40 BDAB OC[C@@H]1CCCC[C@H]1N[C@@H]1CCSC1 95422895 SFTCTULRMQLPKW-HBNTYKKESA-N 215.362 1.633 0 40 BDAB CN1CCC[C@@H]1c1n[nH]c2c1[C@H](N)CCC2 242750663 ZVFZUUAVIAYGQA-PSASIEDQSA-N 220.320 1.513 0 40 BDAB Cc1cc(CNc2cc(C)n(C)n2)n(C)n1 256049609 AQKWEQFOEVBQPA-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB C1CCN([C@]23CNC[C@]24CCC[C@@H]34)CC1 252486344 IWXSHYOAUPKULC-AGIUHOORSA-N 206.333 1.614 0 40 BDAB O=C(CCC(F)F)N1CCC12COC2 615923686 QYHCIKIGLOBFNG-UHFFFAOYSA-N 205.204 1.033 0 40 BDAB C[C@H](Oc1ccccc1F)C(=O)NC1CC1 70236190 XAGYSHAOXMRTDZ-QMMMGPOBSA-N 223.247 1.872 0 40 BDAB C[C@@H](NC(=O)c1ncccn1)c1ccccc1 70642231 FGQSFQDSIAPGSZ-SNVBAGLBSA-N 227.267 1.968 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CC[C@]1(F)CNC2 167182288 UHGUOYWTPIJNJC-WDEREUQCSA-N 230.283 1.355 0 40 BDAB CCS(=O)(=O)c1ccc2c(c1)OCCO2 47651916 ABTHTAPJGPKZDX-UHFFFAOYSA-N 228.269 1.251 0 40 BDAB COCc1nccc([C@@H]2CCCNC2)n1 47843757 YXWRDZGFETVUFZ-SECBINFHSA-N 207.277 1.090 0 40 BDAB in-vitro CN1CCC[C@@H](C(=O)N2CCCCCC2)C1 82320036 ZHBSOBRTWCHELU-GFCCVEGCSA-N 224.348 1.731 0 40 BDAB Cc1cccc(CNCC[S@@](C)=O)c1 89669523 IMJRKLOIHNQTEL-AWEZNQCLSA-N 211.330 1.463 0 40 BDAB Nc1ccccc1CC(=O)N1CCCC1 20155691 DUYORDIJJCTCHF-UHFFFAOYSA-N 204.273 1.434 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(C)cc1C 5184344 ZYEFQWXIOXFINO-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB Nc1ccc(C=O)c(Br)n1 168603664 DPHNBUUDAQJSBI-UHFFFAOYSA-N 201.023 1.239 0 40 BDAB CO[C@@H]1C[C@@H]2OC3(CCCCC3)O[C@@H]2CO1 5049489 GNHPQQIRKCZYCY-AXFHLTTASA-N 228.288 1.824 0 40 BDAB Cc1cccc(N2CCN(C3CC3)CC2)n1 157272244 IKLWFEMGSOYOQN-UHFFFAOYSA-N 217.316 1.674 0 40 BDAB CS[C@H](C)C(=O)N(C)c1ncccc1F 130816128 OQMGWQAIEXXSMN-SSDOTTSWSA-N 228.292 1.935 0 40 BDAB COc1cccc(CN2CCC[C@@H]2C(N)=O)c1 302751518 WNYBDKQLYNIROD-GFCCVEGCSA-N 234.299 1.145 0 40 BDAB O=C(N[C@@H]1CC[C@@H]1O)c1cc2ccccc2o1 585298364 UQPNTRMKLQRMBJ-ZJUUUORDSA-N 231.251 1.686 0 40 BDAB CN(C)c1ccc2nnc(C3CC3)n2n1 2086861264 MKFNMRGRPHBUFA-UHFFFAOYSA-N 203.249 1.068 0 40 BDAB Cc1nccc(N2C[C@H]3CCCC[C@@]3(CO)C2)n1 2086854437 BKGZVPZEIICFJV-OCCSQVGLSA-N 247.342 1.774 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H]1CCOC1 2527679 UKIWAWYDWRFUKS-JGVFFNPUSA-N 245.275 1.001 0 40 BDAB O=C(Nc1ncccn1)[C@H]1CC=CC[C@H]1C(=O)O 1001327 GLFHVTXLZKMYMA-DTWKUNHWSA-N 247.254 1.082 0 40 BDAB NCCCc1nc(-c2ccccc2)no1 20268710 BTDXBTKBFYIKNP-UHFFFAOYSA-N 203.245 1.628 0 40 BDAB O=C(Cc1cn2ccsc2n1)NCC1CCC1 31441103 CXMGNYYUIZJBBO-UHFFFAOYSA-N 249.339 1.855 0 40 BDAB CN1C(=O)/C(=C/c2cccc(O)c2)OC1=S 285410 CEQQNVFOEKFVGE-TWGQIWQCSA-N 235.264 1.507 0 40 BDAB CCN(CC)C(=O)c1cn2ccccc2n1 32892706 IUHDBBDDJBSYAC-UHFFFAOYSA-N 217.272 1.816 0 40 BDAB COCSc1nc2nc(C)cc(C)n2n1 32910394 CGSUFFZWIGWHFT-UHFFFAOYSA-N 224.289 1.437 0 40 BDAB O=C(Nc1ccccn1)c1cn2ccccc2n1 53565811 ARKPDSWGVYTDDS-UHFFFAOYSA-N 238.250 1.982 0 40 BDAB O=C(OCn1cncn1)c1ccccc1 787537 KJJFVVKNEPHMMT-UHFFFAOYSA-N 203.201 1.093 0 40 BDAB CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)O 19487805 ZGNBKHDSWBUSTG-RQJHMYQMSA-N 217.290 1.019 0 40 BDAB in-vitro Nn1cnc2sc3c(c2c1=O)CCCC3 40098 DIGQVXKFHNTSDY-UHFFFAOYSA-N 221.285 1.051 0 40 BDAB CC(C)NS(=O)(=O)c1cccc(F)c1 24002614 JLOYRALUYKAFLW-UHFFFAOYSA-N 217.265 1.512 0 40 BDAB C[C@@H]1CN(CCC(=O)Nc2ccccc2)CCO1 24032225 OTUAZIVSNAOXJJ-GFCCVEGCSA-N 248.326 1.736 0 40 BDAB CCOc1ccc(NS(C)(=O)=O)cc1 3194436 RTXWEJCXNKQOIN-UHFFFAOYSA-N 215.274 1.457 0 40 BDAB O=C(NCc1ccccc1F)C1CCOCC1 24643492 VDJDFCKXASGRSY-UHFFFAOYSA-N 237.274 1.869 0 40 BDAB CCC(=O)O[C@@H]1CC[C@@H](OC(=O)CC)C1 1684733 VUIGAUUBSDYJLT-RKDXNWHRSA-N 214.261 1.814 0 40 BDAB CCNC(=O)CCc1ccc(OC)cc1 6046652 KNZVOLHPDHKXLT-UHFFFAOYSA-N 207.273 1.764 0 40 BDAB O=C(c1c[nH]nn1)N1CCC[C@H](C(F)(F)F)C1 108286423 ADTUZIBWVXWJHI-LURJTMIESA-N 248.208 1.219 0 40 BDAB COc1ccc(Nc2ccc3nnnn3n2)cc1 12562511 VTQOLSSWJUYDMU-UHFFFAOYSA-N 242.242 1.272 0 40 BDAB COCCN(CCOC)Cc1cscn1 58019662 RXUKWISGPHFJFV-UHFFFAOYSA-N 230.333 1.238 0 40 BDAB N[C@H]1CCCc2nc(-c3ccncc3)ncc21 50094074 NOBGUWOTCAIRIA-NSHDSACASA-N 226.283 1.875 0 40 BDAB O=C1N[C@](O)(c2ccccc2)c2ccccc21 2047106 GWFDPVAJYRXYNY-AWEZNQCLSA-N 225.247 1.623 0 40 BDAB CC[C@@](C)(O)CNC(=O)NCc1ccccc1 58224231 UNQWZUHAZMFIGT-CYBMUJFWSA-N 236.315 1.647 0 40 BDAB Cc1nc(/C=C/C(=O)N2CCOCC2)cs1 58300069 YNFOYWRHDFIWNJ-NSCUHMNNSA-N 238.312 1.324 0 40 BDAB O=C1c2cc(F)ccc2O[C@@]2(C(=O)O)C[C@H]12 103702426 CMFJHHMSEXGISQ-HQJQHLMTSA-N 222.171 1.244 0 40 BDAB Cc1ccccc1Oc1ccc2nnnn2n1 12881772 WNFXTLUKHKKZOH-UHFFFAOYSA-N 227.227 1.620 0 40 BDAB CC[C@@H](OC)C(=O)NC[C@@H]1Cc2ccccc2O1 49422560 AKQKBCZPIBWWFO-NWDGAFQWSA-N 249.310 1.531 0 40 BDAB C[C@@H]1OC2(O[C@H]1C)C(=O)Nc1ccccc12 4105294 JBQMMJYYRVMIPP-YUMQZZPRSA-N 219.240 1.615 0 40 BDAB C[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O 13683504 ARPNHZZUYBZAPM-VIFPVBQESA-N 248.282 1.622 0 40 BDAB COc1cccc(CN2CCC(=O)CC2)c1 87555562 JKWQJPKVFRHUDD-UHFFFAOYSA-N 219.284 1.860 0 40 BDAB in-vitro CC(C)Cn1cc(-c2nnc(N)s2)cn1 408717593 JMISWEXKLMQOFP-UHFFFAOYSA-N 223.305 1.640 0 40 BDAB CC(C)(NC(=O)Nc1ccccc1)C(=O)O 5379454 IKHKWJPAZFLNAR-UHFFFAOYSA-N 222.244 1.671 0 40 BDAB in-vitro C[C@H](N)c1cc(F)ccc1N1CCN(C)CC1 19872024 HLPGRTXQCLEWBN-JTQLQIEISA-N 237.322 1.597 0 40 BDAB in-vitro Cn1c(C(N)=O)cc2cc(Cl)ccc21 8417132 WLMBHMHGJNFWGM-UHFFFAOYSA-N 208.648 1.931 0 40 BDAB CC(C)(C)c1noc([C@H]2CC[C@@H](CN)O2)n1 87044440 VSCZJJSKWWGIHJ-JGVFFNPUSA-N 225.292 1.546 0 40 BDAB CS[C@H]1CCC[C@H]1N(C)C(=O)CCCN 97019180 RVUVDZGWPBUKQR-ZJUUUORDSA-N 230.377 1.468 0 40 BDAB CCN(C[C@H](C)C(=O)OC)c1nccc(C)n1 95971893 XKBVVSJMAPVMOQ-VIFPVBQESA-N 237.303 1.420 0 40 BDAB COCCN(C)C(=O)[C@@H]1C[C@H]1c1ccco1 95956139 BCKPRYZXBXKYAU-NXEZZACHSA-N 223.272 1.488 0 40 BDAB COCCCCCNC1(C(=O)OC)CCCC1 89410219 VTRRSKMUGKUAQC-UHFFFAOYSA-N 243.347 1.879 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)C[C@@H]1CCNC1 89717638 YFVZXACWWSBRNT-RYUDHWBXSA-N 244.338 1.964 0 40 BDAB CC(C)[C@@H](N)CN1CCN(c2ccccn2)CC1 20072941 GPRLHELWVUBCQL-ZDUSSCGKSA-N 248.374 1.187 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CSC[C@H]2N)C1 306145301 AWEASOFQSKWYED-MRVPVSSYSA-N 244.360 1.298 0 40 BDAB CCN(CC)c1ccc([C@@H]2C[C@@]2(CN)CO)cc1 62713424 PBYWNARSXHOGLV-LSDHHAIUSA-N 248.370 1.958 0 40 BDAB CCc1c(CN)nnn1Cc1ccccc1 62283335 OXLAUCHPPXXLGR-UHFFFAOYSA-N 216.288 1.348 0 40 BDAB COc1cc(N2CCOC2=O)ccc1N 30834333 VSFJWTCMDKTKGK-UHFFFAOYSA-N 208.217 1.234 0 40 BDAB Nc1cc(O)c(F)cc1Br 209832909 XAMPGHQTYDZSBZ-UHFFFAOYSA-N 206.014 1.876 0 40 BDAB O=S1(=O)C[C@@]2(N3CCCC3)CCCC[C@@H]21 31672276 RLYYJMGLABZEAL-QWRGUYRKSA-N 229.345 1.192 0 40 BDAB C=CC(=O)NCCN1CCCC[C@H]1CC 521394072 IKYJDFNPVYNTMF-LLVKDONJSA-N 210.321 1.553 0 40 BDAB COC(=O)c1cc(-c2ccccc2)nc(O)n1 33494271 CFPLMTDPWYMZLA-UHFFFAOYSA-N 230.223 1.636 0 40 BDAB Cc1nnc2ccc(N3CCCCCC3)nn12 32106533 PSKDYIJWKLIOPY-UHFFFAOYSA-N 231.303 1.813 0 40 BDAB CN[C@H](C(N)=O)c1cccc(Cl)c1Cl 37869853 QHBCCYJZPRPRAK-QMMMGPOBSA-N 233.098 1.739 0 40 BDAB Cc1cc(OC(F)(F)F)cc(C(N)=O)c1 38529737 QKDMEDIWAQNUHI-UHFFFAOYSA-N 219.162 1.993 0 40 BDAB Cc1ccccc1CN(CCN)C1CC1 32010387 VUCSKGMNVZVQCV-UHFFFAOYSA-N 204.317 1.918 0 40 BDAB CC(C)[C@@H](N)c1nocc1C(=O)N(C)C 72208413 IEKALMLHVKLJBM-MRVPVSSYSA-N 211.265 1.032 0 40 BDAB N[C@@H](c1noc(C2CC2)n1)[C@H]1CCCO1 70453718 ZOQJUIAQKXXWOE-HTQZYQBOSA-N 209.249 1.126 0 40 BDAB c1cc([C@@H]2CCCN(c3cnccn3)C2)ncn1 72381598 HQIGUYCLELGABL-LLVKDONJSA-N 241.298 1.651 0 40 BDAB OC1CCN(c2cncc(Cl)n2)CC1 42783558 ADCXGHYHTDDCEB-UHFFFAOYSA-N 213.668 1.091 0 40 BDAB C[C@@H]1CN(C(=O)c2cc(N)cc(N)c2)C[C@@H](C)O1 40292417 UECVZRYWRJHISU-RKDXNWHRSA-N 249.314 1.100 0 40 BDAB Cc1ccc(-n2ncc(C(N)=O)c2N)cc1C 85397855 ADMKMRFUBGGKIY-UHFFFAOYSA-N 230.271 1.170 0 40 BDAB COCCCn1cccc1[C@@H]1CCCN1 225307653 IELAZZHYPLXARL-NSHDSACASA-N 208.305 1.949 0 40 BDAB O=C(Nc1cccc(C(F)(F)F)c1)C1CNC1 84554445 QKVNMDKRAUSZLH-UHFFFAOYSA-N 244.216 1.863 0 40 BDAB COc1ccc(-n2cnc(CN)c2)cc1 82531861 DXRVOCIBBQFHCV-UHFFFAOYSA-N 203.245 1.340 0 40 BDAB COc1ccc([C@H](N)c2n[nH]c(C(C)C)n2)cc1 95533653 QBNIEZCOOHQFSH-NSHDSACASA-N 246.314 1.985 0 40 BDAB O=C(c1cnsn1)N1CC[C@H]2CCCC[C@H]21 95393450 WQICXPDCANXHSJ-PSASIEDQSA-N 237.328 1.943 0 40 BDAB CCOc1ccc(C)cc1CNCCN 95094951 ZSKUBPRGPGBSMB-UHFFFAOYSA-N 208.305 1.442 0 40 BDAB COC(=O)c1ccc(-c2cccnc2)nc1C=O 95098110 BKWUXVHZWSMDEF-UHFFFAOYSA-N 242.234 1.743 0 40 BDAB O=C(CN1CCC(CF)CC1)N1CCCC1 336276480 PTXSUNGWCMTSOU-UHFFFAOYSA-N 228.311 1.290 0 40 BDAB CCOC(=O)[C@@H](CC)n1ncnc1Cl 238851170 FQGUJUPJIVCJKO-ZCFIWIBFSA-N 217.656 1.446 0 40 BDAB O=C1OCc2c(O)cc(F)c(Cl)c21 96171647 GCAHDEIQQYGCSE-UHFFFAOYSA-N 202.568 1.855 0 40 BDAB C[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@@H](N)[C@H]12 242687333 UFRGULWDRREEHF-OKNNCHMLSA-N 223.238 1.937 0 40 BDAB CO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)c1cnoc1C 251984887 GVWDWDWWIRXQLG-IQJOONFLSA-N 236.271 1.232 0 40 BDAB CN(C(=O)c1cocn1)C1CC(C)(C)C1 655336432 XSRMORLSUFTNFA-UHFFFAOYSA-N 208.261 1.935 0 40 BDAB CCC1(C(=O)N(C)C2CCC(N)CC2)COC1 818528842 JULOICXHXFJGNN-UHFFFAOYSA-N 240.347 1.141 0 40 BDAB c1cc(CCN2CCSCC2)ccn1 69454576 TUXSXFYDQCFHHR-UHFFFAOYSA-N 208.330 1.673 0 40 BDAB CCN(Cc1cccnc1)C[C@@H]1CCOC1 69452719 RCAUVPAJOXENLE-ZDUSSCGKSA-N 220.316 1.940 0 40 BDAB CCOC(=O)c1noc2cc(N)ccc12 40434569 ABHHOWURTXVLBH-UHFFFAOYSA-N 206.201 1.587 0 40 BDAB in-vitro NNc1ccc(SC(F)(F)F)nn1 91252771 OEKIKLMCZNQFLU-UHFFFAOYSA-N 210.184 1.374 0 40 BDAB CCCCCN1CC(=O)N[C@H]1c1cscn1 97052927 ITXJNJBOSHHBIG-LLVKDONJSA-N 239.344 1.764 0 40 BDAB O=C1Nc2ccc(Cl)cc2[C@@]12CCNC2 211564348 QYYAWJGNECCZOS-NSHDSACASA-N 222.675 1.523 0 40 BDAB CC(=O)NCCc1cc(O)cc2ccc(O)cc12 197798973 FMUHSDLSKQLNNB-UHFFFAOYSA-N 245.278 1.930 0 40 BDAB in-vitro Cc1cc(F)ccc1S(=O)(=O)NC(C)C 70249956 LBQTVBCELYALPL-UHFFFAOYSA-N 231.292 1.821 0 40 BDAB OCCC1(NCc2ccco2)CCOCC1 89797821 OEKXIXWXGSLXKP-UHFFFAOYSA-N 225.288 1.301 0 40 BDAB CCCNC(=O)c1cn(CCC)nc1N 1548919126 GGCGQYWZRSOMCD-UHFFFAOYSA-N 210.281 1.015 0 40 BDAB OC[C@@]12CCC[C@@H]1CN(c1cnsn1)C2 1888844015 NVPVOOSFSKHBPA-SCZZXKLOSA-N 225.317 1.137 0 40 BDAB O=C(C1CCOCC1)N1[C@H]2C=CC[C@H]1CC2 372818321 DBMGYZWPNJPGEJ-RYUDHWBXSA-N 221.300 1.733 0 40 BDAB C[C@@H](c1ccccc1)N1CCS(=O)(=O)CC1 1557376 XGPKKONTVDZYAS-NSHDSACASA-N 239.340 1.478 0 40 BDAB COCOc1cccnc1Br 35874593 CATUEJFGWSUPBV-UHFFFAOYSA-N 218.050 1.827 0 40 BDAB in-vitro CC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 5319569 ILZDSQQUDLNQIK-UHFFFAOYSA-N 248.307 1.536 0 40 BDAB NCCc1cc2nc(-c3cccs3)ccn2n1 13998970 ODLLUIJLIDWGCQ-UHFFFAOYSA-N 244.323 1.959 0 40 BDAB CCCCN1C(=O)c2cc(=O)[nH]c(O)c2[C@H]1C 17216740 GZCJUOAEGPJFJZ-SSDOTTSWSA-N 236.271 1.397 0 40 BDAB CC(C)c1ncc2c(n1)C[C@H]1CC[C@@H]2N1 19454261 KZJGCZHUEZWMEL-SCZZXKLOSA-N 203.289 1.949 0 40 BDAB NC[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 19669328 YJCPFPUVZDODRO-JTQLQIEISA-N 222.263 1.133 0 40 BDAB O=c1nc(S)[nH]c2cccc(Cl)c12 160269940 QPDVKNHYGAMPTF-UHFFFAOYSA-N 212.661 1.865 0 40 BDAB C[C@H](NCc1ccc(Cl)cc1)C(=O)O 19787714 FBMVXXOKUYWDEC-ZETCQYMHSA-N 213.664 1.903 0 40 BDAB in-vitro COc1ccnc(N2C[C@H]3C[C@H]2CS3)n1 585149477 WNDQUKDWNMKNBR-JGVFFNPUSA-N 223.301 1.179 0 40 BDAB CC[C@H](C)NC(=O)Cc1cccc(N)c1 20155015 ITQGSXHNOXVMSM-VIFPVBQESA-N 206.289 1.726 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1cc(F)ccc1F 28210752 QRQVVODLRCYDEA-VIFPVBQESA-N 241.237 1.874 0 40 BDAB Cc1cccc([C@@H](CC(=O)O)C(=O)O)c1 41217057 SXARMPLHLNVUOC-SECBINFHSA-N 208.213 1.638 0 40 BDAB COC(=O)[C@@H]1CC(=O)c2cc(OC)ccc2C1 5640388 GOCGVSWHOIKTRP-VIFPVBQESA-N 234.251 1.613 0 40 BDAB Cc1csc(OC[C@@H]2CCCN2C)n1 585651262 BUZGJCXLSWMWSV-VIFPVBQESA-N 212.318 1.925 0 40 BDAB O=c1[nH]c(O)nnc1SC1CCCCC1 17020194 RKDNTUCPZMXXNZ-UHFFFAOYSA-N 227.289 1.295 0 40 BDAB CCOCCCNC(=O)Cc1c(C)noc1C 40461188 NNGQVFAYVDWKLI-UHFFFAOYSA-N 240.303 1.377 0 40 BDAB COC[C@H](C)NC(=O)CCc1ccco1 40480710 MVGRCDCBTDIBDE-VIFPVBQESA-N 211.261 1.363 0 40 BDAB Cc1cc(N[C@@H](C)[C@@H]2CCCO2)n2ncnc2n1 31526943 NVJLXQBQTXQIGB-UWVGGRQHSA-N 247.302 1.412 0 40 BDAB O=C([C@@H]1COc2ccccc2C1)N1CCCC1 21094508 OZDDKACEVLYZCB-LBPRGKRZSA-N 231.295 1.860 0 40 BDAB Fc1cc(F)c(I)cn1 21987582 GTAAUJUZQSTFHD-UHFFFAOYSA-N 240.978 1.964 0 40 BDAB CS(=O)(=O)c1c(N)cccc1Cl 19474741 SNZQGOFQINOHGO-UHFFFAOYSA-N 205.666 1.326 0 40 BDAB in-vitro O=CNc1ccc(I)cc1 409834 YVMPHQNOYFUDNO-UHFFFAOYSA-N 247.035 1.860 0 40 BDAB COc1nc(N(C)C(C)=O)nc(C)c1Cl 267526 NIXBMSKDKLSOLI-UHFFFAOYSA-N 229.667 1.430 0 40 BDAB C[C@@H]1c2ccccc2OC(=O)[C@@H]1C(=O)O 1705128 UCCWIADWQWVXEK-MUWHJKNJSA-N 206.197 1.410 0 40 BDAB Cc1nc(SC[C@H](O)CO)sc1C 79014831 JGWPWYREUSFKMG-SSDOTTSWSA-N 219.331 1.205 0 40 BDAB CC[C@@H](C)[C@H]1SCC(=O)N1c1nncs1 1610843 AKGNJJYRASMBCQ-HTRCEHHLSA-N 243.357 1.990 0 40 BDAB CNc1ncnc2c1ncn2[C@H]1CCCO1 1688759 OUULBUMDMLYBTI-SSDOTTSWSA-N 219.248 1.177 0 40 BDAB C[C@@H]1CC(=O)N(C)c2ccccc2S1(=O)=O 2178989 JMQAJKVDNYRQSJ-MRVPVSSYSA-N 239.296 1.215 0 40 BDAB CC[C@@H](C)C(=O)NCCc1nnc2ccccn12 25550987 BAMAUGFMFMVVTL-SNVBAGLBSA-N 246.314 1.434 0 40 BDAB COC(=O)c1ccoc1CSc1ncn[nH]1 43848844 YXFGCAMADQOZMH-UHFFFAOYSA-N 239.256 1.477 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)CSCCO 8268420 IKEYATDRZLXRDW-UWVGGRQHSA-N 231.361 1.407 0 40 BDAB CCn1nnnc1NCc1ccc(C)s1 8340082 ANYYURGQRRWVCD-UHFFFAOYSA-N 223.305 1.675 0 40 BDAB O=C(Cc1cccnc1)Nc1ncccc1F 97110790 ZWHQQOZVKAKGFI-UHFFFAOYSA-N 231.230 1.797 0 40 BDAB O=C(O)C(=O)c1cnn(-c2ccccc2)c1 36893446 PIXYCNJJZPLCTN-UHFFFAOYSA-N 216.196 1.140 0 40 BDAB in-vitro O=c1nc(Nc2cccc3cccnc23)cn[nH]1 11990999 INROKDFUUFTUBJ-UHFFFAOYSA-N 239.238 1.457 0 40 BDAB Nc1n/c(=N/Nc2ccccc2)ss1 12376653 FBRBHPIPSCDGAS-UHFFFAOYSA-N 224.314 1.715 0 40 BDAB NCCN1CCc2c(Cl)cccc2C1=O 57516770 XEWBVGJMZXWJKI-UHFFFAOYSA-N 224.691 1.297 0 40 BDAB Cn1nccc1C(=O)Nc1ccncc1 27938572 NNJHGPQGUXXENY-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CN[C@@H](CO)c1cccc(Br)c1 38121283 IKMBDPPXZXBHLG-VIFPVBQESA-N 230.105 1.702 0 40 BDAB in-vitro NC(=O)NC(=O)COc1ccc(F)c(Cl)c1 3524792 WVBBCVWCTRLCBT-UHFFFAOYSA-N 246.625 1.053 0 40 BDAB Nc1cc(=O)[nH]c(Nc2cccc(Cl)c2)n1 20153948 SEVVUQUDJQRXRS-UHFFFAOYSA-N 236.662 1.749 0 40 BDAB COC(=O)CSC(=S)N1CCCC1 4205899 BUWIQLRAMLHWNG-UHFFFAOYSA-N 219.331 1.273 0 40 BDAB COC(=O)[C@@H]1O[C@@]12CCc1ccccc12 84324053 ZZSLTZSRGCSADP-CMPLNLGQSA-N 204.225 1.400 0 40 BDAB Cc1ccc2nc(C(=O)O)n(CCO)c2c1 4386892 UQYSUVMVYJCJHD-UHFFFAOYSA-N 220.228 1.035 0 40 BDAB COCCOCCOc1c(N)cccc1Cl 14629198 NTALMRHRUHHEMI-UHFFFAOYSA-N 245.706 1.964 0 40 BDAB CC[C@H]1CCCCN1CC(=O)N[C@@H](C)COC 66405430 YUSUERYQLDEGLG-RYUDHWBXSA-N 242.363 1.402 0 40 BDAB O=C(c1ccc(O)cc1)C1CCNCC1 9458210 MUGXJJXOGHHFOO-UHFFFAOYSA-N 205.257 1.575 0 40 BDAB in-vitro O=C(O)c1c(Cl)cccc1-n1cnnc1 4935646 OMZYVXNFZJKXPR-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB C[C@@H]1CCC[C@@H](N2CNC(=S)NC2)[C@@H]1C 19858564 MTYRAVRZCHGACG-OPRDCNLKSA-N 227.377 1.506 0 40 BDAB CCNC(=O)NCCOC(=O)CC(C)(C)C 71898388 CLCXRTHBHUHLLD-UHFFFAOYSA-N 230.308 1.285 0 40 BDAB C[C@@H]1C[C@@H](N2CCCCCCC2)C(=O)O1 69658461 GWLINXJLVCCKFQ-GHMZBOCLSA-N 211.305 1.957 0 40 BDAB CNC(=O)CN(C)c1ccc(C(F)(F)F)cn1 18057155 ZAIOQPZMIPHAJM-UHFFFAOYSA-N 247.220 1.283 0 40 BDAB CC(C)=CCN1CCC[C@H]1Cn1cncn1 69840819 XVYUKXUYTAKXNB-LBPRGKRZSA-N 220.320 1.709 0 40 BDAB COc1nc(N)nc(C(Cl)(Cl)Cl)n1 18193625 IABAYTGYPHXAEF-UHFFFAOYSA-N 243.481 1.289 0 40 BDAB Cc1nc2n(n1)C[C@@H](NCc1cccs1)CC2 69952125 VTWZLESNQIKUMQ-JTQLQIEISA-N 248.355 1.753 0 40 BDAB O=C(O)[C@@H](Cc1ccccc1)n1ccnc1 82657461 JVQFSDAWRJLOQD-LLVKDONJSA-N 216.240 1.752 0 40 BDAB N[C@H]1CC[C@@H](C(=O)NCCC(F)(F)F)C1 85013018 RFDHMAXBMSMKPG-RQJHMYQMSA-N 224.226 1.182 0 40 BDAB O[C@@H]1CCCN(c2nc(-c3ccccc3)no2)C1 95959480 QYUCIPKFUXNJPC-LLVKDONJSA-N 245.282 1.698 0 40 BDAB COC(=O)[C@@H](N)C[C@@H]1CNc2ccccc21 64219457 KXWLCQZBNINEFO-SCZZXKLOSA-N 220.272 1.086 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)c1ccon1 89807636 IHCYDUGHGMLJKH-UHFFFAOYSA-N 229.199 1.198 0 40 BDAB Nc1cccc(NS(=O)(=O)C2CC2)c1 38478415 VLUULAMFFQDPCW-UHFFFAOYSA-N 212.274 1.173 0 40 BDAB CC1CCN(C(=O)[C@H](C)n2cccn2)CC1 32765574 HTTPMVBJOVCTEO-NSHDSACASA-N 221.304 1.703 0 40 BDAB CC(C)N(C)Cc1cc(O[C@@H]2CCNC2)ccn1 1535202639 SAULWHGCNBPEGK-CQSZACIVSA-N 249.358 1.663 0 40 BDAB OC[C@@H](c1ccc(F)cc1F)N1CCOCC1 70452791 FZNJXEBKGXEVRL-LBPRGKRZSA-N 243.253 1.330 0 40 BDAB O=C1CCN2CCc3ccccc3[C@@H]2C1 38301942 PFCXSNACHOIUGM-ZDUSSCGKSA-N 201.269 1.949 0 40 BDAB CCOc1ccccc1CNCCCN 37713081 BQYAWNCKOWYDHS-UHFFFAOYSA-N 208.305 1.524 0 40 BDAB CC(C)CCNC(=O)c1ccc(Cl)nn1 37485544 KQBDDYSEVSDDMV-UHFFFAOYSA-N 227.695 1.906 0 40 BDAB O=C(O)c1ccn(-c2cc(F)ccc2F)n1 36666746 GRRRYUJAKBASQS-UHFFFAOYSA-N 224.166 1.849 0 40 BDAB CNC[C@H](O)c1ccc(Br)c(O)c1 77284969 HORCUMBGZJNHOT-VIFPVBQESA-N 246.104 1.408 0 40 BDAB in-vitro Cc1cc(F)cc2c(C(=O)O)cc(=O)[nH]c12 218689819 ZZBMLEDXDSTVIT-UHFFFAOYSA-N 221.187 1.674 0 40 BDAB O=C(CC[C@H]1CCCOC1)Nc1cnns1 188697737 FGGCMKQHYNOWQL-MRVPVSSYSA-N 241.316 1.683 0 40 BDAB COCCNC(=O)c1sc(C)nc1C 39535330 WTQFWACKWVMODK-UHFFFAOYSA-N 214.290 1.136 0 40 BDAB N=C(N)[C@@H]1CN(Cc2ccccc2)C(=O)N=C1O 72115187 IUDFLJQKOKLSCD-VIFPVBQESA-N 246.270 1.131 0 40 BDAB Nc1cccn2cc(C(F)(F)F)nc12 89201731 FLJWRLOENAETFF-UHFFFAOYSA-N 201.151 1.935 0 40 BDAB COC(=O)c1n[nH]nc1Nc1ccc(C)cc1 45918770 OKXBSXYVYQPFMM-UHFFFAOYSA-N 232.243 1.643 0 40 BDAB O=C(CF)N1C(=O)OC[C@H]1Cc1ccccc1 83317100 FVMCKARGHYYUMF-SNVBAGLBSA-N 237.230 1.546 0 40 BDAB COc1ccc(C(=O)NC(C)(C)C(=O)O)cc1 40909378 SOBFUPFQMSCBKQ-UHFFFAOYSA-N 237.255 1.288 0 40 BDAB COC(=O)Cn1cnc(-c2ccccc2OC)n1 85385463 JCSFJJXKIBMJPV-UHFFFAOYSA-N 247.254 1.127 0 40 BDAB CC(C)(CC(N)=O)NC(=O)C[C@@H]1C=CCC1 97374591 JEHIORAIJQEJLX-SECBINFHSA-N 224.304 1.113 0 40 BDAB CCN1C[C@H]2CN(Cc3ccoc3)C[C@@H](C1)O2 96252588 HETNGLLXJJUSJH-BETUJISGSA-N 236.315 1.185 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1ccccc1C 96519425 BOHBJAWUXQAOBY-PWSUYJOCSA-N 242.340 1.852 0 40 BDAB O=C(O)c1ccc2c(c1)N[C@@H]1CCCCN1C2=O 96516199 GNDNWHXKERXXCK-NSHDSACASA-N 246.266 1.763 0 40 BDAB c1nc2c(c(NC3CCC3)n1)CCNCC2 96255783 CFIGHKPZFBTTMB-UHFFFAOYSA-N 218.304 1.129 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](O)c1ccccc1F 96519416 QZTRRKZIVKDVDX-KWQFWETISA-N 246.303 1.682 0 40 BDAB CCc1ccc([C@H]2[C@H](N)C(=O)N2CC)cc1 96526062 YRKHJPRRLUVKIE-RYUDHWBXSA-N 218.300 1.480 0 40 BDAB CN1CCCN(CC[C@H]2CCCNC2)CC1 242548014 KYWJTCUABCJGMW-CYBMUJFWSA-N 225.380 1.014 0 40 BDAB Oc1cc([C@@H]2CCCCN2)nc2nccn12 257259886 LAMXYRHUWSLAQD-QMMMGPOBSA-N 218.260 1.250 0 40 BDAB Cn1cccc1C(=O)N1CC[C@@H](c2ccn[nH]2)C1 257301334 RXZWIDOXHAPMQS-SNVBAGLBSA-N 244.298 1.378 0 40 BDAB Cn1ccnc(OCC2CC=CC2)c1=O 585651751 GXYRSXDAMQBBCE-UHFFFAOYSA-N 206.245 1.125 0 40 BDAB C[C@@H]1C=C(N)CN(Cc2ccccc2)C1 953004175 XUKLOSSROGRPBS-LLVKDONJSA-N 202.301 1.981 0 40 BDAB Cn1nc(-c2ccccc2)cc1C(=O)NC1CC1 38489010 YAWQTWUACTVACS-UHFFFAOYSA-N 241.294 1.979 0 40 BDAB O=C(NC[C@@H]1CCC[C@H]1O)Nc1nccs1 76068691 MEQSGALPAMGUBB-JGVFFNPUSA-N 241.316 1.426 0 40 BDAB Cn1c(-c2ccccc2)ncc(C(=O)O)c1=O 82296578 MYHNOKXISRKYGY-UHFFFAOYSA-N 230.223 1.146 0 40 BDAB CCOc1cc(Br)cnc1N 91366375 LUIQOVLDDJOZSM-UHFFFAOYSA-N 217.066 1.825 0 40 BDAB COC(=O)CCc1ccc(OC)cc1F 95830597 HKQQUWYOQCIJQD-UHFFFAOYSA-N 212.220 1.940 0 40 BDAB in-vitro Cc1cc(NC(CO)CO)nc2ccccc12 96427249 XKASGQARGDLILR-UHFFFAOYSA-N 232.283 1.308 0 40 BDAB NC(=O)C1(NC[C@H]2CCCCO2)CCCCC1 95410325 ZLYFQNKNNASOBS-LLVKDONJSA-N 240.347 1.333 0 40 BDAB CC(C)n1nnnc1CN1CCCSCC1 95441994 MGCAOUICDPZAQK-UHFFFAOYSA-N 241.364 1.193 0 40 BDAB CC(C)CNC(=O)N1CC[C@@]2(CCCO2)C1 96051045 DQNVZIUYRDAZTQ-LBPRGKRZSA-N 226.320 1.607 0 40 BDAB CCc1ccc(C(=O)NC2(C(=O)O)CC2)o1 96424765 YDJYCBRTFVOCBA-UHFFFAOYSA-N 223.228 1.189 0 40 BDAB c1cn(-c2ccc(N3CCCCC3)nn2)cn1 118639 ZPNRICPNIPVMAZ-UHFFFAOYSA-N 229.287 1.653 0 40 BDAB CC(C)[C@H](NCC1CCSCC1)C(=O)O 232736320 GPRYENWAOLCZNE-JTQLQIEISA-N 231.361 1.828 0 40 BDAB CCCC[S@@](=O)/C=C\C(=O)NCCC 5639559 UFPXHDDGYGEXEZ-PIZKADEWSA-N 217.334 1.575 0 40 BDAB CC(=O)N1CCN(c2ccc(F)cc2N)CC1 19868381 OECCVDNJKOKUMN-UHFFFAOYSA-N 237.278 1.076 0 40 BDAB CC(C)OC[C@@H](C)O[C@H](C)COC[C@@H](C)O 4404581 KIRAWOHZFACTBT-IJLUTSLNSA-N 234.336 1.602 0 40 BDAB Cc1cc(CNC(=O)c2cnccn2)ccc1F 11009203 IVCFQTYGGBJNRK-UHFFFAOYSA-N 245.257 1.854 0 40 BDAB CSc1n[nH]c(=O)n1Cc1ccccc1 13020043 IEABNZFYUSSRMZ-UHFFFAOYSA-N 221.285 1.342 0 40 BDAB O=C(CC1CC1)NC[C@]1(O)CCCc2occc21 1888834217 CGUOVZXHQKMEIF-CQSZACIVSA-N 249.310 1.720 0 40 BDAB O=C(NCCc1cccs1)[C@@H]1[C@H]2CN[C@H]1C2 109164346 RHLNLLAUNALALC-DVVUODLYSA-N 236.340 1.015 0 40 BDAB C[C@@H]1CCC[C@H](NC(=O)Cn2cccn2)[C@@H]1C 32908539 PHTWJHJVPCVLEL-UTUOFQBUSA-N 235.331 1.824 0 40 BDAB COC(=O)C[C@H](N)c1cc(F)cc(F)c1 95638349 HIZMVVYPGRNJCT-VIFPVBQESA-N 215.199 1.528 0 40 BDAB COC(=O)c1nc(C2CC2)nc(N)c1Cl 87528490 MDWRNPOBHVLALB-UHFFFAOYSA-N 227.651 1.376 0 40 BDAB in-vitro COC(=O)[C@H]1CC=C(C)C[C@@H]1C(=O)OC 1709873 GODQWBQDOFWJQS-IUCAKERBSA-N 212.245 1.305 0 40 BDAB Cc1noc([C@@H]2CC(=O)N(c3ccccc3)C2)n1 38671015 XRCQTZYCNKBJSR-SNVBAGLBSA-N 243.266 1.899 0 40 BDAB Nc1nccnc1C(=O)NCCc1ccsc1 40512337 YQAWMBRKQKVGBA-UHFFFAOYSA-N 248.311 1.093 0 40 BDAB Cc1ccc(C)c(CC(=O)NC[C@@H]2CCCN2)c1 53253009 HJPFYSXYTOMQGY-AWEZNQCLSA-N 246.354 1.714 0 40 BDAB CCCC(=O)C[C@@H]1OC[C@H](OC(C)=O)S1 77028239 NVOKHIMPUKEFNE-NXEZZACHSA-N 232.301 1.724 0 40 BDAB COC(=O)c1c(-c2cc(C)on2)n[nH]c1C 122318 XUTOTPDIDDXYEV-UHFFFAOYSA-N 221.216 1.468 0 40 BDAB CC[C@](C)(NC(C)=O)C(=O)NC1CCCC1 246447 QOCWHQNQKIPFCP-LBPRGKRZSA-N 226.320 1.350 0 40 BDAB O=C1CNC(=O)N1Cc1ccc(Cl)cc1 802027 CXUGPGBQCOFNTD-UHFFFAOYSA-N 224.647 1.392 0 40 BDAB COc1ccc(C(=O)O)c2ccncc12 82769940 VDXVGXCEYCLCAA-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB OCCc1ccc(N[C@@H]2CCOC2)cc1 70968234 BFKOYFRYXPBYOK-GFCCVEGCSA-N 207.273 1.422 0 40 BDAB COc1ccc(C[C@H]2CCCN[C@@H]2C(=O)O)cc1 1563684 XUEGLYQRZTXZJX-YPMHNXCESA-N 249.310 1.691 0 40 BDAB O=C(O)CCCC1(CCCC(=O)O)OCCO1 1721220 XJPKKYMQLMCBOX-UHFFFAOYSA-N 246.259 1.239 0 40 BDAB Nc1ccccc1CCC[C@@H](N)C(=O)O 1759519 FBYVUAPRSKTIJE-SNVBAGLBSA-N 208.261 1.003 0 40 BDAB CCN(CC)CC[C@@H](C(N)=O)c1ccccc1 2048024 HFBSQJRAVKIURY-CYBMUJFWSA-N 234.343 1.987 0 40 BDAB CC1(C)[C@@](C)(C(=O)O)CC[C@]1(C)C(=O)O 7010818 WYYSEKAAKFGNSL-GHMZBOCLSA-N 214.261 1.988 0 40 BDAB Cc1nc(N)ncc1C(=O)NCc1ccccc1 1402483 SLEJVZCGMSRWKL-UHFFFAOYSA-N 242.282 1.297 0 40 BDAB C[C@@H](OC(=O)c1ccccc1)C(N)=S 8534833 ZZQFVQROLNTRMG-SSDOTTSWSA-N 209.270 1.518 0 40 BDAB COC(=O)[C@@H]1CC[C@H](CO)N1Cc1ccccc1 107264378 HIWRGCAJBBTJSU-OLZOCXBDSA-N 249.310 1.185 0 40 BDAB Cn1[nH]c2nc(-c3ccccc3)ccc2c1=O 26421241 NCEBJUMSANNVLR-UHFFFAOYSA-N 225.251 1.929 0 40 BDAB O=C(Nc1nc(C(=O)O)cs1)c1ccncc1 20332462 WMHYUQRJCIOYCL-UHFFFAOYSA-N 249.251 1.489 0 40 BDAB CC(=O)n1cc(C(=O)c2cc(F)ccc2O)cn1 58226850 UCOKKCOLJRQBAX-UHFFFAOYSA-N 248.213 1.619 0 40 BDAB CCOC(=O)c1c(C)nc2nc(C)nn2c1C 9926422 IWWSKQRYCFEEIQ-UHFFFAOYSA-N 234.259 1.226 0 40 BDAB CNC(=O)c1nc(-c2ccc(N(C)C)cc2)no1 20745849 MCVAJGGRTWHGPR-UHFFFAOYSA-N 246.270 1.162 0 40 BDAB CNC(=O)C[C@@H](NC(C)=O)c1ccc(C)cc1 11151206 UUTWLTSEFNNFQH-GFCCVEGCSA-N 234.299 1.308 0 40 BDAB C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1 60377382 HIFUAGWFJWXLKB-SECBINFHSA-N 222.263 1.146 0 40 BDAB CC(C)=C[C@H]1[C@@H](C(=O)N(C)CC(N)=O)C1(C)C 46979952 AHFZTHRGKRWWIN-ONGXEEELSA-N 238.331 1.169 0 40 BDAB C[C@@](CN)(c1ccccc1)N1CCOCC1 59842766 BVNIWEOVDSFNBP-CYBMUJFWSA-N 220.316 1.193 0 40 BDAB Nc1ccnc2cc(Br)cnc12 95348286 JNTKETQWSUTXAU-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB in-vitro C[C@@H]1CCCN([C@@H]2CCCCNC2=O)C1 10035507 JCIIYWICAJAKSH-GHMZBOCLSA-N 210.321 1.387 0 40 BDAB CC(C)NC(=O)COC(=O)c1ccc(O)cc1 3313001 BNNMTJRHMDNXCS-UHFFFAOYSA-N 237.255 1.074 0 40 BDAB C[C@@H]1CCCC[C@@H]1N(C)c1ccc2nnnn2n1 12923883 GYFPUYFTYRFKKD-ZJUUUORDSA-N 246.318 1.534 0 40 BDAB O=C(O)c1cc2c(nc1Cl)COCC2 82966703 NINIBYOCPHMCDT-UHFFFAOYSA-N 213.620 1.506 0 40 BDAB CCOC(=O)c1cccc(OC[C@H]2CCNC2)c1 38580822 KKVZBPQENUCORX-NSHDSACASA-N 249.310 1.852 0 40 BDAB Cn1nccc1-c1nc([C@H]2CCCCCN2)no1 96001551 JKIGEMIUYLWQHG-SECBINFHSA-N 247.302 1.675 0 40 BDAB COC(=O)[C@@H](C)Sc1nnc(S)s1 4141436 OVFVNXZKMPNLJV-GSVOUGTGSA-N 236.343 1.480 0 40 BDAB O=C(O)c1ccc2c(c1)ncn2C[C@@H]1CCCO1 9280127 MKCURZWODSHALM-JTQLQIEISA-N 246.266 1.914 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)[C@@H]1CCOC1 65459261 SPPMHWSZNXHUGF-SNVBAGLBSA-N 238.287 1.286 0 40 BDAB N[C@H](Cc1csc(C(F)(F)F)c1)C(=O)O 83338598 DXQWXMYHJZKBMV-RXMQYKEDSA-N 239.218 1.721 0 40 BDAB CCCCOCCCNC(=O)CCC(=O)O 4672608 LXBGPRSCHAKCLZ-UHFFFAOYSA-N 231.292 1.174 0 40 BDAB CC(C)(CC(=O)O)CC(=O)Nc1cccnc1 4675658 SBHJLKXAIFQGMY-UHFFFAOYSA-N 236.271 1.911 0 40 BDAB CS(=O)(=O)Oc1ccc(Cl)cc1F 178026429 ICWLIIWNOCWYBG-UHFFFAOYSA-N 224.640 1.818 0 40 BDAB CCS(=O)(=O)c1ccc(C(=O)O)cc1 5863875 IOMGTNZQTBFAHK-UHFFFAOYSA-N 214.242 1.178 0 40 BDAB in-vitro CN(C)CCN1CCNc2ccccc21 20263258 JNAPSHULLULWJD-UHFFFAOYSA-N 205.305 1.480 0 40 BDAB O=C(c1cc[nH]n1)N1CCO[C@@H]2CCCC[C@H]21 71805036 FTYNJONLLXZZOS-GHMZBOCLSA-N 235.287 1.193 0 40 BDAB COC(=O)Cc1cccc(NC2CCOCC2)c1 97051020 MZRPINZKBCXVKP-UHFFFAOYSA-N 249.310 1.993 0 40 BDAB Cc1cccc(CCC(=O)N2CCN[C@@H](C)C2)c1 88059192 CQHFXXDPYNFJMR-ZDUSSCGKSA-N 246.354 1.748 0 40 BDAB O=C1C[C@H](c2ccc3c(c2)CCO3)CN1 85134409 QMKGAOJSILDDMZ-JTQLQIEISA-N 203.241 1.225 0 40 BDAB COc1cc(NC(=O)c2cscn2)ncn1 95973852 VTNRIRFHURJLLH-UHFFFAOYSA-N 236.256 1.194 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CNCC12CCC2 34416428 HKOSEKNVWYWWGV-VIFPVBQESA-N 226.320 1.653 0 40 BDAB O=C1NNc2cc3ccccc3nc2N1 62710291 SBYHLJQPFXTAFB-UHFFFAOYSA-N 200.201 1.697 0 40 BDAB Cn1cc(NC(=O)OC(C)(C)C)nc1C=O 35962798 TVGBKDPHPFHQIC-UHFFFAOYSA-N 225.248 1.580 0 40 BDAB CC(C)N(Cc1cnc(Cl)s1)C(=O)CN 79422098 BLWBTPIAIAIQMQ-UHFFFAOYSA-N 247.751 1.492 0 40 BDAB CN[C@H]1CCCN(Cc2cnc(Cl)s2)C1 72203484 IUJFUASOJYMGKW-QMMMGPOBSA-N 245.779 1.980 0 40 BDAB CCCCNC(=O)[C@H](C)Sc1cnccn1 74790162 ZEVQIBGSVGGKEN-VIFPVBQESA-N 239.344 1.874 0 40 BDAB CSc1nccc(N2CCC[C@@H](CO)C2)n1 72203366 OBOQPUOKZONGCG-SECBINFHSA-N 239.344 1.407 0 40 BDAB COC(=O)c1ccc(-c2ccc(C(N)=O)o2)cc1 38213079 ARDDANFGIAAMGZ-UHFFFAOYSA-N 245.234 1.832 0 40 BDAB N[C@@H](Cc1cc(F)cc(F)c1F)C(=O)O 33871586 XFJKHKSBWXNFRU-ZETCQYMHSA-N 219.162 1.058 0 40 BDAB CCCCNC(=O)Nc1ccn(CC)n1 27929712 SYKSCGBSIFJJAV-UHFFFAOYSA-N 210.281 1.825 0 40 BDAB Nc1nccc([C@@H]2CCN(CC3CC3)C2)n1 72383323 ZABXUIGRLCJRIE-SNVBAGLBSA-N 218.304 1.258 0 40 BDAB NC[C@H](N)c1cccc(Cl)c1Cl 35677006 OOXAINRQIVQQDU-ZETCQYMHSA-N 205.088 1.952 0 40 BDAB CN1CCC(c2cccc(N(C)C)n2)CC1 72381280 OBQCUKHNLXAMNU-UHFFFAOYSA-N 219.332 1.957 0 40 BDAB CC(C)C(=O)N(CCO)CCc1ccccc1 79036737 VETWQLQDJQCFMF-UHFFFAOYSA-N 235.327 1.706 0 40 BDAB Nc1cc(-c2c[nH]nc2[C@@H]2CCCCN2)ccn1 72357467 TUKIJXZFYKWPCV-NSHDSACASA-N 243.314 1.869 0 40 BDAB CC(C)n1cc(C(=O)[C@H]2C[C@H]2C(=O)O)cn1 217827944 QYECWMCOVYOLLF-DTWKUNHWSA-N 222.244 1.367 0 40 BDAB O=C(OC[C@@H]1CCCO1)[C@@H]1C[C@H]2C=C[C@@H]1C2 71789823 UBCPWLMQVDVFGE-WHOHXGKFSA-N 222.284 1.921 0 40 BDAB O=C([C@H]1CCCO1)N1CCC(c2ccn[nH]2)CC1 72344677 CKROJSDZUJVPKH-GFCCVEGCSA-N 249.314 1.295 0 40 BDAB Cn1cnnc1[C@H]1CCCN1C(=O)C1CCCC1 72357219 UVDGIGMWVOVFQX-LLVKDONJSA-N 248.330 1.669 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1ccc(F)cc1 229552939 QALKHIZHKKYBKG-GWCFXTLKSA-N 223.291 1.729 0 40 BDAB C[C@H](CNCCN(C)C)C(=O)OC(C)(C)C 47219059 CAOMKFBBJBUIGT-SNVBAGLBSA-N 230.352 1.115 0 40 BDAB Nc1ccc(C2(c3ncon3)CC2)cc1 225320989 YEGRYYAYYUZVOG-UHFFFAOYSA-N 201.229 1.732 0 40 BDAB NC[C@H](CC(=O)O)c1ccc2c(c1)CCO2 83019582 NECRJBMOWBKDFA-JTQLQIEISA-N 221.256 1.139 0 40 BDAB CC(C)c1noc(N(C)[C@H](C)C[S@](C)=O)n1 225601518 QBOXZJVWKVXKDV-BCTVWOGZSA-N 245.348 1.396 0 40 BDAB COc1ccc([C@@H]2CN(C)C[C@H]2CN)cc1 83017747 HKMUZIJDOFHNOP-YPMHNXCESA-N 220.316 1.299 0 40 BDAB O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CC=CCC1 40521280 BBOAYPOSYANSFY-GHMZBOCLSA-N 236.315 1.128 0 40 BDAB O=C(c1cc(Cl)ccn1)N1CCC[C@@H]1CO 42434799 SOMFUFJNNXHLCI-SECBINFHSA-N 240.690 1.332 0 40 BDAB Cn1cc(C(=O)OC2(C3CC3)CC2)ccc1=O 83770849 CGFMTXAARJBFIO-UHFFFAOYSA-N 233.267 1.485 0 40 BDAB COC[C@@H]1CCC[C@@]12CN(CC1CC1)CCO2 96051857 FOGHAJKEKJVSQE-UONOGXRCSA-N 239.359 1.914 0 40 BDAB CCN(CC)C(=O)c1cc(Cl)nc(C)n1 96182626 HHLNBOYSCINCQU-UHFFFAOYSA-N 227.695 1.920 0 40 BDAB COc1cccc2c(O)c(C)c(=O)[nH]c12 238403100 QMVJJOHZWLHFJM-UHFFFAOYSA-N 205.213 1.551 0 40 BDAB O=C(NC[C@H]1CO1)c1ccc(Br)o1 95096969 PWLQAWILANAKQW-YFKPBYRVSA-N 246.060 1.171 0 40 BDAB O=C(NC[C@@H]1CC12CC2)N1CCC[C@H]1CF 335271895 XORYZBINSDJGKX-UWVGGRQHSA-N 226.295 1.930 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)C[C@@H]2C1 95707330 PEVWOQYGKPDJEW-BDAKNGLRSA-N 225.288 1.832 0 40 BDAB Cc1nsc(C(=O)NCc2cccs2)n1 96026099 BSLIMPGARKSRHO-UHFFFAOYSA-N 239.325 1.838 0 40 BDAB CC(=O)Nc1nc(-c2nnco2)cs1 575413815 MKFRXXHQYPAMJJ-UHFFFAOYSA-N 210.218 1.152 0 40 BDAB Nc1cccc(NC2CCC(O)CC2)c1 36720310 WZFPESXWFZYTKW-UHFFFAOYSA-N 206.289 1.984 0 40 BDAB Cc1ccc(C)c(SC[C@H](N)C(=O)O)c1 45588451 RVIJBOOOWCCQCK-VIFPVBQESA-N 225.313 1.807 0 40 BDAB in-vitro O=C(O)c1sccc1S(=O)(=O)C(F)F 60276602 PTPOHXGQPBNIJK-UHFFFAOYSA-N 242.224 1.443 0 40 BDAB in-vitro CCn1cc(CNC(=O)Nc2ccccn2)cn1 76017616 LLJYSHWOOKCMFY-UHFFFAOYSA-N 245.286 1.620 0 40 BDAB CCOC(=O)C(=O)CC(=O)c1cccs1 100021827 GCCFYXYKJZUHMI-UHFFFAOYSA-N 226.253 1.453 0 40 BDAB in-vitro O=C(O)CN(CC1CC1)C(=O)[C@H]1C[C@@H]1C1CC1 97035483 FMQVZMOEIVOXCK-MNOVXSKESA-N 237.299 1.356 0 40 BDAB O=C(O)C(=O)C(F)(F)c1ccc(F)cc1 2386503 VVPLRGNBYIHWAB-UHFFFAOYSA-N 218.130 1.571 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CN)[C@H]2C[C@@H]21 258050405 REOIEUURJNTOIR-BBBLOLIVSA-N 226.320 1.591 0 40 BDAB CCOCCCNC(=O)c1ccccc1OC 5980120 IXBPAQXKJSBXGX-UHFFFAOYSA-N 237.299 1.852 0 40 BDAB CCS(=O)(=O)N(C)C1CCCCC1 13322462 VKCSSCYTRHENKH-UHFFFAOYSA-N 205.323 1.601 0 40 BDAB COc1ccc([C@H](C)NS(C)(=O)=O)cc1 14220766 SAEDIYMIPHMHJO-QMMMGPOBSA-N 229.301 1.305 0 40 BDAB Cc1nnc(COc2cccc(C(=O)O)c2)o1 15418550 GXZSAAPGPMUPDN-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB Cc1ccc(Nc2nc(N)nc(N)c2N)cc1 15884423 CEVGHIDRUKQSEC-UHFFFAOYSA-N 230.275 1.275 0 40 BDAB OC1(CN2CC[C@H](c3ccn[nH]3)C2)CCCCC1 205689668 GBJQDNYBYWBUBT-LBPRGKRZSA-N 249.358 1.894 0 40 BDAB COC(=O)[C@@H](CN)Cc1ccccc1F 20579211 YTOGQBIMZKTOOP-SECBINFHSA-N 211.236 1.116 0 40 BDAB in-vitro CS(=O)(=O)c1cccc([C@@H]2CCCNC2)c1 22062111 KMVLMAUQHRUFDO-LLVKDONJSA-N 239.340 1.557 0 40 BDAB in-vitro Cn1ccs/c1=N\C(=O)Cc1cccs1 23976248 BDSFWPNYCAUJLG-KHPPLWFESA-N 238.337 1.818 0 40 BDAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCC1 13011543 ORUSRLUWINEDSJ-LLVKDONJSA-N 247.294 1.743 0 40 BDAB O=S(=O)(c1ccc(F)cc1)C(F)F 32625173 UPINLVQNYWNAKK-UHFFFAOYSA-N 210.176 1.822 0 40 BDAB in-vitro O=C(NC1CC1)C1CCN(c2ccccn2)CC1 48625962 HWLXRMAQGPBABI-UHFFFAOYSA-N 245.326 1.577 0 40 BDAB CSCCC(=O)N1CCOC(C)(C)C1 40089117 MRWJNXGKFHAJOW-UHFFFAOYSA-N 217.334 1.377 0 40 BDAB O=C(NC1CC1)[C@H]1CC(=O)N(c2ccccc2)C1 62882 AABUNLHOJSIYEC-JTQLQIEISA-N 244.294 1.318 0 40 BDAB COC(=O)c1c(N)sc([C@@H](O)OC)c1C 381916 SXRRVBAHUXYWON-VIFPVBQESA-N 231.273 1.063 0 40 BDAB C[C@H]1CCCN([C@@H]2CN3CCC2CC3)C1 22455861 MDRYBUFXERNVDE-WCQYABFASA-N 208.349 1.813 0 40 BDAB CNC[C@H](O)Cn1c(C)c(C)c2ccccc21 818932 LRDKPZRTNVRHLP-LBPRGKRZSA-N 232.327 1.838 0 40 BDAB CC(C)(O)[C@]1(O)C[C@H](c2ccccc2)NO1 92583 VIUBWACGYGKAKW-PWSUYJOCSA-N 223.272 1.112 0 40 BDAB Cn1nnc2cc(C(=O)NC(C)(C)C)ccc21 479797 DQPVHHGDWRCRCB-UHFFFAOYSA-N 232.287 1.497 0 40 BDAB CC1=NN(C(=O)c2ccccc2)[C@@](C)(O)[C@@H]1C 1274426 XJOUCELLURZWSZ-RNCFNFMXSA-N 232.283 1.863 0 40 BDAB C/C=C/C(=O)N[C@H](O)C(Cl)(Cl)Cl 1675716 GUODKJYNLURWKT-WVSAJJKCSA-N 232.494 1.367 0 40 BDAB COC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12 1842823 YFEDJMLMWJSRJJ-SNVBAGLBSA-N 248.282 1.392 0 40 BDAB in-man COc1ccnc(Oc2ccccc2)c1C(N)=O 1401481 DDWGKXQYIPYAKM-UHFFFAOYSA-N 244.250 1.981 0 40 BDAB COc1ccccc1[C@H]1CCCNC1=O 57493019 KROVOJIMZORXSV-SNVBAGLBSA-N 205.257 1.689 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=N)N)C(C)(C)C 58681180 WDACXJOFTRPCLP-ZETCQYMHSA-N 229.324 1.862 0 40 BDAB Cc1ccc(NC(=O)Cn2ccnc2)cc1F 10809406 FCEFIPMKQPPFFS-UHFFFAOYSA-N 233.246 1.969 0 40 BDAB Cn1nc(N)c2c1NC(=O)C[C@@H]2c1ccccc1 26422040 YVPBUDHJHHOINF-SECBINFHSA-N 242.282 1.476 0 40 BDAB C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)CCC2 36966875 TVVWVNYAAMUXPT-VIFPVBQESA-N 247.294 1.768 0 40 BDAB COCC(=O)N[C@H](C)c1ccc2c(c1)CCC2 53388466 YVUKOZFPKCNFEA-SNVBAGLBSA-N 233.311 1.999 0 40 BDAB CCCn1cc2c(C(=O)OCC)cc(=O)[nH]c2n1 12398485 RAQSKEOQTZRVIN-UHFFFAOYSA-N 249.270 1.311 0 40 BDAB CC(C)Cc1nc([C@@H]2CCCNC2)no1 62257521 VABHRYJFVWSGNS-SECBINFHSA-N 209.293 1.735 0 40 BDAB CCn1cc(Cl)c(C(=O)NCC(C)C)n1 28222903 HKYDCSRWCFZBDU-UHFFFAOYSA-N 229.711 1.942 0 40 BDAB O=C(c1ncccn1)[C@@H]1COc2ccccc2O1 28285948 YVLKUAKZYMXZTE-NSHDSACASA-N 242.234 1.499 0 40 BDAB CCNC(=O)C(=O)NCc1ccc(CC)cc1 111501185 YKWYCRVFSZPTPZ-UHFFFAOYSA-N 234.299 1.001 0 40 BDAB O=C(O)c1ncsc1-c1cccnc1 20357798 YOPSIDUMDHTXLJ-UHFFFAOYSA-N 206.226 1.903 0 40 BDAB CN1CCC[C@H](NC(=O)Nc2ccccc2)C1 48769020 SGQCNAPQIPGQBH-LBPRGKRZSA-N 233.315 1.902 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)NC(C)C 14231173 MVMKVLKHPWBNRV-UHFFFAOYSA-N 209.293 1.104 0 40 BDAB COc1ccc2ccccc2c1[S@@](N)=O 5527397 LTJGMXUFCBHURK-OAHLLOKOSA-N 221.281 1.830 0 40 BDAB CC(=O)Nc1ccc(-n2ccnc2)cc1 6659409 SLCNHWPKGYFGIJ-UHFFFAOYSA-N 201.229 1.831 0 40 BDAB CO[C@@H](C)C(=O)NC[C@H]1CCCS1 96462163 ZVXKPMQNOQXRBC-JGVFFNPUSA-N 203.307 1.033 0 40 BDAB C[S@@](=O)c1nncn1CCc1ccccc1 71804131 DOKREBHTWQKINX-INIZCTEOSA-N 235.312 1.258 0 40 BDAB Cc1ccsc1[C@@H](C)NC[C@@]1(O)CCOC1 90849892 GYRJLSVWJCHMOY-PWSUYJOCSA-N 241.356 1.859 0 40 BDAB COc1ccc(NC(=O)c2cnsn2)cc1 9668630 DEVKMETWFOLNDU-UHFFFAOYSA-N 235.268 1.799 0 40 BDAB N[C@H]1CCCN(C(=O)[C@H]2COc3ccccc32)C1 70392875 AJWRAPQZIRBHQJ-JQWIXIFHSA-N 246.310 1.112 0 40 BDAB C[C@H](CCC(=O)O)NC(=O)c1ccc(F)cc1 70310208 CXTGPFSBGKLUMO-MRVPVSSYSA-N 239.246 1.809 0 40 BDAB CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)O 97048983 PQBDONMJJFRKOE-SSDOTTSWSA-N 233.264 1.001 0 40 BDAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C 87416348 SLOLMQZWHOQIEZ-RKDXNWHRSA-N 243.303 1.662 0 40 BDAB NC[C@@H]1CCCC[C@H]1Nc1cnccn1 84213347 JVPSTNDQRGSJIV-VHSXEESVSA-N 206.293 1.406 0 40 BDAB COc1ccccc1[C@H](C)N(C)CCO 72309092 HHLYUDNCTVEXKS-JTQLQIEISA-N 209.289 1.680 0 40 BDAB CS(=O)(=O)N1CCC[C@H]1c1ccccc1F 35476438 YICCAKNBFPLYGK-NSHDSACASA-N 243.303 1.922 0 40 BDAB COC(=O)N1CCC[C@@H](C(=O)N2CCCC2)C1 74920365 VQRSQIZDCGMFIU-SNVBAGLBSA-N 240.303 1.087 0 40 BDAB CCOC(=O)c1cc(N)n(C(C)(C)C)n1 66348647 BATOZBFLVCDNPU-UHFFFAOYSA-N 211.265 1.397 0 40 BDAB O=C(COc1ccccc1F)Nc1cnoc1 75170843 ITDTYPKPCACFKS-UHFFFAOYSA-N 236.202 1.831 0 40 BDAB Cc1nn(C)c(C)c1CCC(=O)Nc1ccon1 72240460 YIPSBRAYUJMDBT-UHFFFAOYSA-N 248.286 1.596 0 40 BDAB O=C(O)[C@@H]1C[C@@]12CCOc1ccc(F)cc12 217037038 NLELASJUJRQTIP-JOYOIKCWSA-N 222.215 1.951 0 40 BDAB CC(C)c1[nH]c(=O)c(CN)c2c1CCCC2 72226585 XTXVRZQAHWAYTA-UHFFFAOYSA-N 220.316 1.836 0 40 BDAB Nc1ccc2c(Br)nccc2n1 72206804 CTDCMWMZSBRQFY-UHFFFAOYSA-N 224.061 1.975 0 40 BDAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1 211217062 GMNWHMJRYFBQOV-GFCCVEGCSA-N 234.299 1.188 0 40 BDAB COc1cccc(CC(=O)N2CCC[C@@H](O)C2)c1 32720059 LMNUBCNCWHCWEU-GFCCVEGCSA-N 249.310 1.221 0 40 BDAB CCN(CC)CCN[C@H]1CCCC[C@H]1N 218856318 JMXCNWJXZWQWGU-NEPJUHHUSA-N 213.369 1.188 0 40 BDAB CC(C)n1cc(N)c(OCC(F)(F)F)n1 72339738 UNYBUDLUSNYBHC-UHFFFAOYSA-N 223.198 1.987 0 40 BDAB COCc1cccc(OC(=O)c2cnn(C)c2)c1 79037568 PAZWKSHJDDKKRX-UHFFFAOYSA-N 246.266 1.786 0 40 BDAB Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N 45953474 QEOHNZFJIDPTGX-QMMMGPOBSA-N 234.255 1.015 0 40 BDAB Cc1noc(C)c1C(=O)N(C)Cc1ccccn1 48967322 DEBSDIMCJPMKSN-UHFFFAOYSA-N 245.282 1.959 0 40 BDAB N[C@@H](c1ccccc1)c1ccc(=O)[nH]c1 45815035 FJAYFIQHIXJDKQ-LBPRGKRZSA-N 200.241 1.423 0 40 BDAB CCOC(=O)[C@H](C)n1nc(C)c(C)c1C 43638425 DFGZSOORPPQZLA-JTQLQIEISA-N 210.277 1.932 0 40 BDAB COC(OC)[C@H](O)Cc1ccc(Cl)cc1 84989970 BAUDEJKMLFWLOK-SNVBAGLBSA-N 230.691 1.862 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)C21OCCO1 143007709 FMRXYMYIRCZQJV-LDYMZIIASA-N 210.273 1.755 0 40 BDAB Cn1nc(COc2ccccn2)c2c1CCNC2 96259840 WSLRQVDKJIDXDV-UHFFFAOYSA-N 244.298 1.040 0 40 BDAB Nc1cnn(CCO)c1-c1ccc(F)cc1F 96527559 SLFMNBGUNXKQEQ-UHFFFAOYSA-N 239.225 1.403 0 40 BDAB CO[C@H](C)c1noc(CN(C)c2ncccn2)n1 96449442 AAWZNLJGAKIEIQ-MRVPVSSYSA-N 249.274 1.203 0 40 BDAB COc1ccc(CN2C[C@@H]3CNC[C@@H]3C2)cc1 96053716 VEMAWGUTPASWMD-BETUJISGSA-N 232.327 1.346 0 40 BDAB Cn1ccc(CNCc2ccnn2C(F)F)n1 256055117 ZGZNPNULFCXILD-UHFFFAOYSA-N 241.245 1.302 0 40 BDAB c1cn2nccc2c(N2C[C@H]3C[C@H]2CS3)n1 575606286 GBGJQSNIHTXWCF-DTWKUNHWSA-N 232.312 1.423 0 40 BDAB CN(C)[C@H]1CCC[C@@H]1Oc1cnccn1 143959732 LTJZFRTUCJVUAC-UWVGGRQHSA-N 207.277 1.338 0 40 BDAB CCOCCN1CCCC[C@@H]1C1OCCO1 69586751 VGCSLPVCHNPVJF-LLVKDONJSA-N 229.320 1.250 0 40 BDAB C[C@H](NC(=O)C[C@@H]1CCCO1)c1ccncc1 44939255 VDUFZTYPVYKGRG-JQWIXIFHSA-N 234.299 1.828 0 40 BDAB CC1(C)C[C@H](O)c2c(cccc2C(=O)O)O1 38867734 YEFMXAXWEWYHNI-QMMMGPOBSA-N 222.240 1.979 0 40 BDAB in-vitro COCCNC(=O)c1ccc(OC)c(F)c1 24830713 YKVRVLOGGCISOH-UHFFFAOYSA-N 227.235 1.211 0 40 BDAB CC(C)(C)OC(=O)NCC1(C(=O)O)CCC1 95634864 UXJRREDAVXPWRL-UHFFFAOYSA-N 229.276 1.766 0 40 BDAB in-vitro CCOC(=O)c1nc(Cl)c2ccncc2n1 95635215 CXNRMZKFJOXKMC-UHFFFAOYSA-N 237.646 1.855 0 40 BDAB in-vitro NC(=O)CN1CCC[C@@H]1C[C@@H](O)c1ccccc1 76107705 WJNMEYBFTFSXPO-CHWSQXEVSA-N 248.326 1.060 0 40 BDAB COC[C@@H](C)Nc1ccc([S@@](C)=O)cc1 97095643 FZWZKLCQDUSQCA-PSLIRLAXSA-N 227.329 1.871 0 40 BDAB C[C@@H](Oc1ccc(N(C)C)cc1)C(=O)O 213792813 IACMDIRQXRQUAQ-MRVPVSSYSA-N 209.245 1.605 0 40 BDAB C[C@H]1c2ccccc2OC(=O)[C@@H]1C(=O)O 5004391 UCCWIADWQWVXEK-RCOVLWMOSA-N 206.197 1.410 0 40 BDAB COc1ccc(C=O)cc1OCCN1CCCC1 11891705 FFKGJXLIKDKOCA-UHFFFAOYSA-N 249.310 1.982 0 40 BDAB Cc1cc(-n2nc(C)cc2N)nc(C)n1 11770519 TVPSRLKEWQZEBQ-UHFFFAOYSA-N 203.249 1.170 0 40 BDAB in-vitro O=C(O)[C@H]1CCN(c2ccc(F)c(F)c2)C1=O 11891173 MDGRADDJNYXDFF-ZETCQYMHSA-N 241.193 1.402 0 40 BDAB in-vitro Nc1nc2ccccc2c(=O)n1-c1ccccc1 48554649 JNJDRRFUFIPRIJ-UHFFFAOYSA-N 237.262 1.968 0 40 BDAB OCc1ccc(CN2CCOCC2)cc1 20230745 MWVQMAWLNHACQK-UHFFFAOYSA-N 207.273 1.011 0 40 BDAB in-vitro Cc1cnc(OC[C@]23CCC[C@H]2CNC3)nc1 1888834107 JSNOGOGGYSXNKE-WCQYABFASA-N 233.315 1.554 0 40 BDAB C[C@@H](NC(=O)C(C)(C)C)C(=O)NC1CCCC1 32902507 VPSOCSXANUZYGQ-SECBINFHSA-N 240.347 1.596 0 40 BDAB Cc1ccc(N)cc1NC(=O)[C@H]1CCCO1 20157069 JGTJPOMJOPFRMD-LLVKDONJSA-N 220.272 1.695 0 40 BDAB COc1ccc(NC(=O)NCc2cc[nH]n2)cc1 40436527 VGUIPVUVRDETAK-UHFFFAOYSA-N 246.270 1.740 0 40 BDAB COc1ccc(Cl)cc1-n1nnnc1S 20587581 ZUWGSNVMIYPHAN-UHFFFAOYSA-N 242.691 1.613 0 40 BDAB Cc1cc(C)nc(NCc2cnn(C)c2)n1 41055004 KPIYHSPNHUFCKY-UHFFFAOYSA-N 217.276 1.439 0 40 BDAB CCC[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)O 22339171 UZFMJACXIWAIOR-UWVGGRQHSA-N 242.319 1.872 0 40 BDAB Cc1cccc(N2C(=O)OC(C)(C)[C@@]2(C)O)n1 63707 HRRFONSYUKKVRR-GFCCVEGCSA-N 236.271 1.834 0 40 BDAB CC1=Cn2c(=O)c3ccccc3c(=O)n2C1 169358 BXJBBUZZACXOMH-UHFFFAOYSA-N 214.224 1.038 0 40 BDAB CN(C)c1ccc(-c2cc(C(N)=O)on2)cc1 266257 VFPLERUTSYMMRP-UHFFFAOYSA-N 231.255 1.507 0 40 BDAB CCCOC(=O)[C@H](O)Cc1ccccc1 1711268 YNQRQDDRTZMSDQ-LLVKDONJSA-N 208.257 1.543 0 40 BDAB CC1(C)CC2(C[C@](C)(CN)C1)OCCO2 2047903 JTYLJEBZYKPFNI-LLVKDONJSA-N 213.321 1.905 0 40 BDAB C[C@@](O)(C(=O)O)c1ccccc1Cl 2547729 ZEXPENITPLXFLY-VIFPVBQESA-N 200.621 1.632 0 40 BDAB CON[S@@](=O)c1ccc(Cl)cc1 6385485 QPHDBGDXGWQFBT-GFCCVEGCSA-N 205.666 1.514 0 40 BDAB N[C@H]1CCc2nnc(-c3ccccc3F)n2C1 107820607 RJWKTISGFKLLAD-QMMMGPOBSA-N 232.262 1.358 0 40 BDAB c1cncc(OC[C@@H]2CC[C@H]3NCC[C@H]3O2)c1 107488054 ZQZHMPUZJIJMCV-YNEHKIRRSA-N 234.299 1.370 0 40 BDAB Cc1ccc(OCCN2CC[C@@H](N)C2)cc1 50242957 HSKGKOQMISPIEK-GFCCVEGCSA-N 220.316 1.407 0 40 BDAB C[C@]1(O)C[C@@H](c2ccccc2O)Nc2ncnn21 57509468 QFABZDBFNAXMAX-CABZTGNLSA-N 246.270 1.206 0 40 BDAB O=C(NCc1nccs1)Nc1ncco1 97103718 SJISIOQLAYDDHH-UHFFFAOYSA-N 224.245 1.453 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)on1 28576330 NFNXYXFKJYBPHM-DTORHVGOSA-N 224.260 1.232 0 40 BDAB COc1ccccc1-c1nsc(N)n1 36753194 HDOZTBAHPJGEKZ-UHFFFAOYSA-N 207.258 1.796 0 40 BDAB O[C@@H](CN1CCSCC1)c1ccccc1F 61283386 AFKZNBHTQUADJE-LBPRGKRZSA-N 241.331 1.908 0 40 BDAB O=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C(=O)N1c1nccs1 101712576 BJRMROHFZNCHNQ-FNCVBFRFSA-N 248.307 1.679 0 40 BDAB Cc1cc(C(=O)/N=c2/sccn2C)on1 102902219 GXPYBKBAEOCEDC-MDZDMXLPSA-N 223.257 1.124 0 40 BDAB CC[C@@H]1CCCC[C@@H]1Nc1ccc2nnnn2n1 48462363 BMIQNVILXAFCIX-ZJUUUORDSA-N 246.318 1.900 0 40 BDAB COC(=O)[C@H](C)C(=O)c1ccccc1F 62774999 YDUBMRNHRHAUDX-SSDOTTSWSA-N 210.204 1.818 0 40 BDAB O=C(CCc1ccccc1)c1cn[nH]n1 87598504 GCACPKWEEGLERZ-UHFFFAOYSA-N 201.229 1.620 0 40 BDAB Nc1nccnc1C(=O)NCc1ccccc1F 13007086 SMOAKKGOZWBXHN-UHFFFAOYSA-N 246.245 1.128 0 40 BDAB C[C@@H](N)c1cc(Br)ccn1 83283674 YHLYGLVEIPFADW-RXMQYKEDSA-N 201.067 1.864 0 40 BDAB c1ccc(-c2csc3nnnn23)cc1 27586865 NYLNWSAWPOPNKK-UHFFFAOYSA-N 202.242 1.853 0 40 BDAB COC(OC)C(=O)/C=C/c1ccccc1 39189681 XPBFKZJSXMSMOJ-CMDGGOBGSA-N 206.241 1.888 0 40 BDAB OCCNc1ccc(Br)cc1 13517873 GYWMAZOWKOVMKS-UHFFFAOYSA-N 216.078 1.853 0 40 BDAB in-vitro CCCNS(=O)(=O)c1ccc(C)cc1C 7376500 PYNUITJQALNINO-UHFFFAOYSA-N 227.329 1.992 0 40 BDAB CCN1CC[C@@H](NC(=O)OC(C)(C)C)C1 67801211 WYPHJLKRZSTDMH-SECBINFHSA-N 214.309 1.605 0 40 BDAB CC(C)(C)OC(=O)CSc1nnc(N)s1 7535436 DASMQRQFUURBQM-UHFFFAOYSA-N 247.345 1.554 0 40 BDAB C[C@H]1Cc2ccccc2CN1C(=O)C(=O)O 83888134 LUMABZPKMQYXAZ-QMMMGPOBSA-N 219.240 1.044 0 40 BDAB COc1cc(N)ccc1OC[C@H](O)C1CC1 116570539 WFQPZIWODXQUHM-JTQLQIEISA-N 223.272 1.427 0 40 BDAB CCCCCNC(=O)N(C)C[C@@H](O)C1CC1 75107912 NSCKDALQIVVXEB-LLVKDONJSA-N 228.336 1.589 0 40 BDAB CCOc1ccc(NC(=O)C(=O)O)cc1 20030231 SZROKZLPZKABFS-UHFFFAOYSA-N 209.201 1.108 0 40 BDAB O=C(/C=C\c1ccc(Cl)cc1)NCCO 62714384 RHBQLRHLQXLTSV-UTCJRWHESA-N 225.675 1.462 0 40 BDAB O=C(O)[C@@H]1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2 37263077 OIAGHEMWVXRIGQ-JHJVBQTASA-N 231.295 1.982 0 40 BDAB O=C(O[C@@H]1CCCO1)[C@H]1C[C@H]2C=C[C@@H]1C2 71789821 RVVWLPDCSZPLER-ZRUFSTJUSA-N 208.257 1.878 0 40 BDAB CCC(=O)N1N=C(C)C[C@@]1(O)C(F)(F)F 32099977 SQSJFTRZAJRKOL-SSDOTTSWSA-N 224.182 1.256 0 40 BDAB CCN(CC)c1ccc(CNC)c(C)n1 72224315 BUDWMTXEEMONRX-UHFFFAOYSA-N 207.321 1.956 0 40 BDAB COC(=O)[C@H](C)CO[C@H]1CCCCO1 34100896 LDQFGTRJWJHKMF-BDAKNGLRSA-N 202.250 1.339 0 40 BDAB CCOc1ccc(C(C)C)cc1S(N)(=O)=O 39315209 YKPKGJWEXOSSNS-UHFFFAOYSA-N 243.328 1.856 0 40 BDAB c1ccc(CN2Cc3cncnc3C2)cc1 72206891 CMJVIOQTXNYNOD-UHFFFAOYSA-N 211.268 1.992 0 40 BDAB Cc1nc(SCC(=O)O)c(C(=O)O)s1 218308854 RQOLYKSWDUFUDI-UHFFFAOYSA-N 233.270 1.326 0 40 BDAB Cc1cc(N)ncc1[C@@H]1CCCCN1C=O 72218532 XQRCUEIXXSTXLJ-NSHDSACASA-N 219.288 1.656 0 40 BDAB c1ccc([C@H]2C[C@@H]2NC2CCNCC2)cc1 44675891 BASFYRLYJAZPPL-KGLIPLIRSA-N 216.328 1.884 0 40 BDAB CC(=O)N1CCc2ccc(N3CCOCC3)cc21 41121538 OUDUMDSFOIMXBV-UHFFFAOYSA-N 246.310 1.432 0 40 BDAB COC(=O)c1nnn(-c2cccc(F)c2)c1C 45892998 FANJPIMGGDXSCI-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB NN[C@H](Cc1ccncn1)c1ccccc1 199538015 YQEVOPLCPFPCDM-GFCCVEGCSA-N 214.272 1.224 0 40 BDAB O=C(O)Cn1cc(-c2cc(F)cc(F)c2)cn1 85391373 ITDJEUVOWVWMRM-UHFFFAOYSA-N 238.193 1.913 0 40 BDAB C[C@H]1CN(C(=O)Nc2ccncn2)CCCO1 194108388 FYIKMODKUFOMCX-VIFPVBQESA-N 236.275 1.119 0 40 BDAB CCCOc1nn(C)c2cc(CN)ccc12 225772715 XJCQJXTXQDEBLW-UHFFFAOYSA-N 219.288 1.821 0 40 BDAB O=C(OCC[C@H]1CCCCN1)c1ccncc1 42768319 GUZALBXUKMEQBD-GFCCVEGCSA-N 234.299 1.771 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2COCCO2)cc1 40513510 DXTCFYJREBBDJV-NSHDSACASA-N 221.256 1.349 0 40 BDAB Cc1cccc(C(=O)Nc2cn[nH]c2)c1 35237649 KOIHQXFXCULMFV-UHFFFAOYSA-N 201.229 1.970 0 40 BDAB CCOCCn1c(C=O)nc2ccccc21 40163901 SMWBKCPSQGYTMQ-UHFFFAOYSA-N 218.256 1.885 0 40 BDAB CC(C)CC(=O)OCC[C@@H]1CCCNC1 42769122 NEROKQWQTXOETN-NSHDSACASA-N 213.321 1.965 0 40 BDAB CC(=O)c1ccc(-c2cccnc2)[nH]c1=O 225815429 QWQSDGQMVSNYME-UHFFFAOYSA-N 214.224 1.640 0 40 BDAB C[C@@H]1CCN(Cc2cc[nH]c2)CCS1(=O)=O 192047487 GQMNOHNNQPGJJL-SNVBAGLBSA-N 242.344 1.024 0 40 BDAB Cc1cnc(I)cn1 95932377 CLNBOXAAONTXKB-UHFFFAOYSA-N 220.013 1.390 0 40 BDAB BrC1=NO[C@@H](CN2CCCC2)C1 95098362 WFEDXVVJGBKEBC-SSDOTTSWSA-N 233.109 1.580 0 40 BDAB CCOc1c(Cl)ccc(C(N)=O)c1F 91252291 GZFQGYBTUBVMAM-UHFFFAOYSA-N 217.627 1.977 0 40 BDAB CCOc1cc([C@H](N)c2nc[nH]n2)ccc1OC 95534414 IEQJWUSZJFJABV-NSHDSACASA-N 248.286 1.260 0 40 BDAB Brc1cnccc1N1CCOCC1 91365829 BAWWNTFBRLFENB-UHFFFAOYSA-N 243.104 1.681 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@H](CO)C2 256053172 QJFWKASCHVGSDE-NAKRPEOUSA-N 241.331 1.918 0 40 BDAB Cc1ccc(S(=O)(=O)n2cncn2)cc1C 256055663 OVUORQMMECSVAD-UHFFFAOYSA-N 237.284 1.132 0 40 BDAB CNC(=O)c1cnc(C2(C)CCNCC2)s1 257221889 DQYRBFPCPOCCKZ-UHFFFAOYSA-N 239.344 1.144 0 40 BDAB CC(C)CC(=O)N1C(=N)O[C@@H]2CSC[C@H]21 257205923 BBBMHDYKXLXNPE-HTQZYQBOSA-N 228.317 1.310 0 40 BDAB O=C1CC[C@@H](C(F)(F)F)N1[C@H]1CCCNC1 256049951 CBMYTNNYRJITJI-YUMQZZPRSA-N 236.237 1.292 0 40 BDAB COC(=O)[C@H](F)CN(C)C[C@H]1CC=CCC1 252487893 IDKRJUFWKAAYKA-WDEREUQCSA-N 229.295 1.786 0 40 BDAB Cc1nn(C)c(F)c1CNC[C@@H]1CCCO1 256051764 KKZCICJQHRQEJH-VIFPVBQESA-N 227.283 1.136 0 40 BDAB COc1cccc(CN2CCC(O)CC2)n1 69637765 BIFJOJNMVPWNJQ-UHFFFAOYSA-N 222.288 1.047 0 40 BDAB C[C@H]1CCCN(C(=O)c2cccn2C)[C@H]1CN 70176537 YTWKEDSVXWKYIB-JQWIXIFHSA-N 235.331 1.225 0 40 BDAB NCCCCOC(F)(F)C(F)(F)F 91252261 DXNRNKPOITULPQ-UHFFFAOYSA-N 207.142 1.897 0 40 BDAB Cc1ccc(CNCC[S@](C)=O)s1 89656593 JZBCZQBWBLLAFU-CYBMUJFWSA-N 217.359 1.525 0 40 BDAB Cc1cccc(N2CCC[C@@H]([C@@H](C)O)C2)n1 97096538 WCSGBYJOVHXAQY-VXGBXAGGSA-N 220.316 1.987 0 40 BDAB O=C(NCC1(C2CC2)CC1)[C@H]1C[C@H]1C(=O)O 97036835 DJJHIOCAVIZSMB-DTWKUNHWSA-N 223.272 1.014 0 40 BDAB CO[C@H]1CNC(=S)N1c1ccccc1 1889022072 NKDTZMITUJVWKW-VIFPVBQESA-N 208.286 1.354 0 40 BDAB Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 6622607 WWXLYTYBWPHCQF-SNVBAGLBSA-N 203.245 1.997 0 40 BDAB in-vitro CCOC(=O)c1nc[nH]c1Br 32220100 YFNDBQRGZTZNRU-UHFFFAOYSA-N 219.038 1.349 0 40 BDAB O=C1CC(=O)NC(SCc2ccccc2)=N1 12341240 WKGDMRROXRKTCE-UHFFFAOYSA-N 234.280 1.322 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccn1 12341523 VOMLWUQRCXRNBP-SKWLPYGWSA-N 240.262 1.393 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccc(F)cc1C 12976283 KGGZDOHDGSVEIO-MRVPVSSYSA-N 238.262 1.597 0 40 BDAB COC(=O)Cc1ccc(OC2CCNCC2)cc1 14631945 JCADYMYCVRQBHL-UHFFFAOYSA-N 249.310 1.533 0 40 BDAB Cc1nc2ccccc2nc1-c1n[nH]c(=O)s1 16265620 AZFREXNHUGNIBT-UHFFFAOYSA-N 244.279 1.750 0 40 BDAB CCNC(=O)Nc1cccc([C@@H](C)O)c1 16681707 QFKYHRSVQSCYFK-MRVPVSSYSA-N 208.261 1.881 0 40 BDAB Cn1ccc(C2CCN(c3cnccn3)CC2)n1 575606074 BFUDFVRGZXOUMD-UHFFFAOYSA-N 243.314 1.594 0 40 BDAB C[C@H](Sc1ccccc1F)C(=O)NC(N)=O 3473509 HLZVNVAIUUEGAR-LURJTMIESA-N 242.275 1.501 0 40 BDAB CCN(C(=O)[C@H](C)N)c1ccc(F)cc1 50013435 LMOKGUPFRLQXEE-QMMMGPOBSA-N 210.252 1.526 0 40 BDAB CCCSCC(=O)NCc1cscn1 50408782 NHRQWWGJLUZTRL-UHFFFAOYSA-N 230.358 1.903 0 40 BDAB CC(C)N(C)CCCNC(=O)[C@@H]1C[C@@H]1C 41926579 VMFXVGOYNWMJKV-WDEREUQCSA-N 212.337 1.489 0 40 BDAB c1cncc(N2CCC[C@]3(CNCCO3)C2)c1 96226324 AMZZWJAZIRCTFJ-ZDUSSCGKSA-N 233.315 1.040 0 40 BDAB O=C(C1CC(O)C1)N1C[C@@H]2CC[C@H](C1)C2(F)F 1565547680 LZTZJFWMTYCERL-XWJSGITJSA-N 245.269 1.261 0 40 BDAB O=C1CN=C(c2ccccc2)c2ccncc2N1 1616619 YJDPDOHWYXRWEN-UHFFFAOYSA-N 237.262 1.871 0 40 BDAB Cc1c(Cl)cccc1-n1cc[nH]c(=O)c1=O 6733031 QKIBEYURDLENAP-UHFFFAOYSA-N 236.658 1.488 0 40 BDAB CN(c1ccc(F)cn1)[C@@H]1COC[C@H]1F 585297532 GDOMTEZOGONIND-RKDXNWHRSA-N 214.215 1.394 0 40 BDAB CNC(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2C)cc1 30463417 ZIROSSVMJZRSJC-CABZTGNLSA-N 246.310 1.318 0 40 BDAB CC[C@@H](C)NC(=O)Cc1cccc(N)c1 20155013 ITQGSXHNOXVMSM-SECBINFHSA-N 206.289 1.726 0 40 BDAB Cc1noc2nc3c(cc12)CCOC3=O 20282106 XOJJQEZKIJUHDQ-UHFFFAOYSA-N 204.185 1.244 0 40 BDAB in-vitro CC[C@@H]1CN(C(=O)c2ccc(NC)nc2)CCO1 50754427 IEZDRUUGVQJLKE-LLVKDONJSA-N 249.314 1.374 0 40 BDAB O=C(CCn1ccccc1=O)NC1CCCCC1 40512641 BEWAGJOUTOQPKM-UHFFFAOYSA-N 248.326 1.687 0 40 BDAB CC(C)(N)C(=O)Nc1cnc2ccccc2c1 40921709 JHJVGNMIHVZKQV-UHFFFAOYSA-N 229.283 1.911 0 40 BDAB O=C(NCC1CC1)c1cn(-c2ccccc2)nn1 32818087 GJFXDEDBKNCADL-UHFFFAOYSA-N 242.282 1.407 0 40 BDAB O=C(CCc1ccccc1O)Nc1cc[nH]n1 42414345 UOZACIUABYXTFE-UHFFFAOYSA-N 231.255 1.687 0 40 BDAB COc1ncccc1NC(=O)c1ccc[nH]c1=O 47554118 MGSKJBHYIIKFSN-UHFFFAOYSA-N 245.238 1.031 0 40 BDAB CC(=O)OCC(=O)Nc1cccc(C)c1C 114064 JGULDZAJMNZQQW-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB CN(C)c1cc(CNC(=O)NC2CC2)ccn1 47611556 BNKWLRYQORWPHE-UHFFFAOYSA-N 234.303 1.109 0 40 BDAB COC(=O)C(C(=O)O)(C(C)C)C(C)C 1599872 GDTHFOBPNWZQMO-UHFFFAOYSA-N 202.250 1.542 0 40 BDAB CCOc1nc(N)nc(OCC)c1OCC 1670183 XKIXEESSUQBXKP-UHFFFAOYSA-N 227.264 1.255 0 40 BDAB COCCOC(=O)c1ccccc1C=O 1689282 ZMGZWKZXDVNHQO-UHFFFAOYSA-N 208.213 1.302 0 40 BDAB CC[C@H]1c2ccccc2C(=O)[C@H]1C(N)=O 1700920 BKPDIQVBNXYVTP-XVKPBYJWSA-N 203.241 1.478 0 40 BDAB CCCC[C@H]1S[C@@H](C)C(=O)NC1=O 1751650 HQDBKHMZQDGUTQ-NKWVEPMBSA-N 201.291 1.323 0 40 BDAB N[C@H](CC(=O)O)c1ccc(F)c(Cl)c1 2582516 FRCZRVZIKRQQQD-MRVPVSSYSA-N 217.627 1.954 0 40 BDAB O=C(O)/C=C/C(=O)OC/C=C/c1ccccc1 4851896 YFRKDLHKSICTKM-NUXDXBQRSA-N 232.235 1.884 0 40 BDAB CONC(=O)Cc1cc(Cl)ccc1OC 25825085 PDDNWTDDIVAPIK-UHFFFAOYSA-N 229.663 1.569 0 40 BDAB COc1ccc([C@@H]2CCCNC2=O)cc1 57493054 TWXXOLQWAGSHPE-NSHDSACASA-N 205.257 1.689 0 40 BDAB NC[C@H]1CCCN1C(=O)c1cc(F)ccc1F 107915058 WJQGYJZVGZYCOZ-SECBINFHSA-N 240.253 1.528 0 40 BDAB COC(=O)c1c(NC=O)c2c(C)cccc2n1C 8415489 DSUKKWYZALGGSF-UHFFFAOYSA-N 246.266 1.842 0 40 BDAB CN(C)CCCNC(=O)c1cccc2cc[nH]c12 1886979 GPWBHKHORMFQPT-UHFFFAOYSA-N 245.326 1.849 0 40 BDAB COC[C@@H](C)NC(=O)CN1CCCCCC1 58049904 GZNBILGRNJCJLF-LLVKDONJSA-N 228.336 1.014 0 40 BDAB Oc1on[n+](-c2ccccc2)c1Br 2019784 KIZKTBQGLPVCRL-UHFFFAOYSA-O 242.052 1.419 0 40 BDAB Cc1occc1C(=O)NCCCn1cccn1 27928348 SEFDIMXYEWSZDH-UHFFFAOYSA-N 233.271 1.605 0 40 BDAB O=C(NCCCc1ccccc1)[C@H]1C[C@H]1C(=O)O 37719257 UAOBPCIVWJZAQG-NWDGAFQWSA-N 247.294 1.456 0 40 BDAB O=C(O)c1cnn(-c2ccccc2)c1F 2386466 LKZKSONDELVYHZ-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro CC(C)N(C(=O)c1cnsn1)C(C)C 110294360 NTFNTEFOEVUHIK-UHFFFAOYSA-N 213.306 1.797 0 40 BDAB CC[C@H](C)C(=O)N[C@H]1CCCc2c1cnn2C 36837914 USOCTIWJMNFRLF-ONGXEEELSA-N 235.331 1.960 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)C1CCC1 59881352 XKSAOLUKVWXMFD-UHFFFAOYSA-N 213.277 1.356 0 40 BDAB CC1=N/C(=C2\OC(=O)c3ccccc32)C(=O)O1 59500951 JBLPPCVLXHMNEO-KTKRTIGZSA-N 229.191 1.501 0 40 BDAB Nc1ccn(Cc2ccc(F)cc2F)n1 50884827 KJDMCVCNZUWFPA-UHFFFAOYSA-N 209.199 1.792 0 40 BDAB COC(=O)c1cc(OC)cc(N)c1OC 57340029 FBRRKAXHWZERHH-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O 48988628 FNQLQWPGMZQCGZ-LLVKDONJSA-N 240.209 1.362 0 40 BDAB CCc1cc(NC(=O)COC2CCCC2)[nH]n1 49139448 XICFUHPHQYVRPP-UHFFFAOYSA-N 237.303 1.870 0 40 BDAB O=C(COc1cccc(F)c1)N1CCOCC1 49535802 YRRDORCCXZIMDP-UHFFFAOYSA-N 239.246 1.063 0 40 BDAB CN(N)C(=S)Nc1ccc(Cl)cc1 13683446 VRLOSSDSQXUQET-UHFFFAOYSA-N 215.709 1.842 0 40 BDAB CCOC(=O)/C=C/C(=O)Nc1ccccc1 9340484 HCSASYPHUDIUOV-CMDGGOBGSA-N 219.240 1.744 0 40 BDAB O=C(NCCCO)Nc1cccc(Cl)c1 9389925 ZDWXSGZBNYMYTM-UHFFFAOYSA-N 228.679 1.844 0 40 BDAB COc1cccc2oc(C(=O)O)cc(=O)c12 95775406 QNYIZIMKWGODMU-UHFFFAOYSA-N 220.180 1.500 0 40 BDAB C[C@@H](Cc1ccc(O)cc1)NCc1ncc[nH]1 66593903 BHCCZSRGCUXGPF-JTQLQIEISA-N 231.299 1.836 0 40 BDAB CC(=O)N(CCC(=O)O)C1CCCCC1 71727705 HSWAXCDMKIVDOI-UHFFFAOYSA-N 213.277 1.642 0 40 BDAB CNC(=O)Cc1noc(-c2cc(C)ccc2C)n1 96469496 IPMQBDTXSNFLCA-UHFFFAOYSA-N 245.282 1.642 0 40 BDAB OCCNc1cccc(Br)n1 69017435 XOGMOLVFPVRVFY-UHFFFAOYSA-N 217.066 1.248 0 40 BDAB C[C@H](O)c1nc(-c2cccc(F)c2)no1 82430431 JAKUXLYGBOOPHJ-LURJTMIESA-N 208.192 1.929 0 40 BDAB in-vitro Cc1ccc2oc(=O)cc(NCCO)c2c1 8915927 LVHFBCDNXTZXKE-UHFFFAOYSA-N 219.240 1.506 0 40 BDAB O=c1ccccn1Cc1ccc(Cl)nc1 19391646 ZUOYPRVKHQPBBS-UHFFFAOYSA-N 220.659 1.945 0 40 BDAB in-vitro C[C@@H](NCC1OCCO1)C1CCCCC1 97109658 UHAFLCSWVJSTSY-SNVBAGLBSA-N 213.321 1.918 0 40 BDAB CCCn1ccc(CNCc2ccnn2C)n1 20349926 WBJMWYHCXPPYIJ-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB O=C(Nc1cnc(C2CC2)nc1)NC1CC1 89764576 HUKCNPCNQMVJTE-UHFFFAOYSA-N 218.260 1.638 0 40 BDAB CSCCN[C@](C)(C(N)=O)c1ccccc1 89911056 XDXPAGSZWGUTCT-LBPRGKRZSA-N 238.356 1.340 0 40 BDAB COC(=O)CCc1c(C)[nH]c2ccccc2c1=O 217432797 HMMPLJNVJWPBGN-UHFFFAOYSA-N 245.278 1.942 0 40 BDAB Cc1cn(CCCC(=O)O)nc1C(F)F 408716857 RWRQXHIXNQFHGQ-UHFFFAOYSA-N 218.203 1.994 0 40 BDAB COc1cc(OC)cc(-c2noc([C@@H](C)N)n2)c1 34797650 QSXIGPWSKHZCAM-SSDOTTSWSA-N 249.270 1.774 0 40 BDAB CCN(C)C(=O)N[C@@H](C)c1ccncc1OC 187493944 YMABKVKNGBEGTM-VIFPVBQESA-N 237.303 1.813 0 40 BDAB NC[C@@H](c1ccncc1)N1CCCCC1 32021190 UVTPSVJPZZHEDH-LBPRGKRZSA-N 205.305 1.567 0 40 BDAB O[C@H]1/C(=C/c2ccccn2)N2CCC1CC2 32188854 RHDRPGLZVOJIJQ-KIWPFMIBSA-N 216.284 1.509 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1ccc(=O)[nH]c1C 72218235 OEQDQLDFUHDRPW-GFCCVEGCSA-N 234.299 1.757 0 40 BDAB CCS(=O)(=O)C[C@H](N)c1ccc(F)cc1 75417156 QDUPEQZBZGZJQZ-JTQLQIEISA-N 231.292 1.260 0 40 BDAB Cc1c([C@@H](C)[C@@H](C)O)cc(O)c(C(=O)O)c1O 35455047 UHEOCPAMGZSLMB-CAHLUQPWSA-N 240.255 1.589 0 40 BDAB biogenic,in-vitro Cc1nc(CCC(=O)O)cc([C@H]2CCCN2C)n1 72363401 FERHMTGEXUYITK-GFCCVEGCSA-N 249.314 1.569 0 40 BDAB CCS(=O)(=O)[C@H](C(N)=S)C1CCCC1 217761998 LCKFXILKETYOSP-QMMMGPOBSA-N 235.374 1.266 0 40 BDAB NCCCc1ccc(OCC(=O)O)cc1 77951278 BTDHPPHPTPDLNZ-UHFFFAOYSA-N 209.245 1.041 0 40 BDAB COCCCCNC1CCSCC1 44657173 AXZHTKJTFAIANH-UHFFFAOYSA-N 203.351 1.898 0 40 BDAB O=C(CCCn1cccc1)NCc1ccccn1 49470249 IUPHVHHTZHYRCO-UHFFFAOYSA-N 243.310 1.980 0 40 BDAB O=C(O[C@@H]1CCCNC1)C(Cl)(Cl)Cl 42768645 AKESZVSTPPLDGO-RXMQYKEDSA-N 246.521 1.652 0 40 BDAB Cc1cc(C(=O)N[C@H]2CCNC2)ccc1F 63055873 RLELOEKOPJCGDB-JTQLQIEISA-N 222.263 1.226 0 40 BDAB CSCC[C@H](NCCC(C)C)C(=O)O 41689785 LWIWYMGRRGTNDU-VIFPVBQESA-N 219.350 1.828 0 40 BDAB CCOC(=O)c1ccc2snnc2c1 138782381 TVJPFOSAXVPJCJ-UHFFFAOYSA-N 208.242 1.868 0 40 BDAB CN(C(=O)CCc1ccsc1)S(C)(=O)=O 83768880 JMPYCARINGSSPE-UHFFFAOYSA-N 247.341 1.099 0 40 BDAB COc1cccc(C(=O)N2C[C@H]3CCC[C@@H]3C2)n1 89471516 IEUHSUICZMPAJD-GHMZBOCLSA-N 246.310 1.962 0 40 BDAB Cc1nccc(NCc2cccnc2)n1 45921702 BOPLMXMUFNYMPV-UHFFFAOYSA-N 200.245 1.792 0 40 BDAB O=C(Nc1cc(F)ccc1O)[C@H]1CCNC1 335511319 PUOMMTBCMRRIMB-ZETCQYMHSA-N 224.235 1.079 0 40 BDAB CCc1cc([C@H]2CCNC(=O)C2)ccc1N 199778062 NKDWVRORLOIZAD-NSHDSACASA-N 218.300 1.825 0 40 BDAB NCc1cn(Cc2ccc(F)c(F)c2)cn1 236234203 QKCQPEPTGGXXSC-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB Cc1c(Br)ccnc1C=O 95751471 JGAWLPYGNKDDHI-UHFFFAOYSA-N 200.035 1.965 0 40 BDAB COC(=O)c1cnc2[nH]c(C(=O)O)cc2c1 95937107 GWGITNPFMIFYGH-UHFFFAOYSA-N 220.184 1.048 0 40 BDAB CC(C)NC(=O)[C@@H]1CCC2(CCNCC2)C1 96227841 ZWNUJGMQESCKQT-LLVKDONJSA-N 224.348 1.681 0 40 BDAB CC(=O)NCc1coc(-c2ccccc2)n1 95401212 KJBMAVRAMBLTEZ-UHFFFAOYSA-N 216.240 1.978 0 40 BDAB N[C@@H](c1ccccc1)c1n[nH]c([C@H]2CCCO2)n1 95533462 VZYLEESQEWWUKU-MNOVXSKESA-N 244.298 1.704 0 40 BDAB NC1CCN(c2cc(-c3ccncc3)[nH]n2)CC1 96517190 HTTPVNLIQSVJOA-UHFFFAOYSA-N 243.314 1.399 0 40 BDAB Cc1cccnc1[C@@H](N[C@H]1CCOC1=O)C(C)C 96424408 OZXBFAFRRUYGCP-RYUDHWBXSA-N 248.326 1.992 0 40 BDAB Cc1nc(Cl)cc(C(=O)NCC(C)C)n1 96182622 SONYLPOLZDVUPO-UHFFFAOYSA-N 227.695 1.824 0 40 BDAB O=C1Nc2cc(Cl)ccc2C12CCNCC2 98213874 RLORPWSNHWBLLU-UHFFFAOYSA-N 236.702 1.913 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](N)c1cccc(C)c1 96524848 CUAMCGFUXCZKCP-PWSUYJOCSA-N 241.356 1.818 0 40 BDAB c1ncc(C[C@H]2CC3(CCOCC3)CO2)cn1 257273495 NGURZYLPNBROGZ-LBPRGKRZSA-N 234.299 1.605 0 40 BDAB NCCN(Cc1ccco1)C1CCCC1 32012080 YPLWPISNSAPNGB-UHFFFAOYSA-N 208.305 1.983 0 40 BDAB COc1cccc(-n2cccc2CO)c1 223735555 AEKRRNQTWOLTCO-UHFFFAOYSA-N 203.241 1.978 0 40 BDAB O=C1CC[C@H](C(=O)N(C2CCCC2)C2CC2)N1 69918721 JERWKBVTSODDHS-LLVKDONJSA-N 236.315 1.199 0 40 BDAB CC1(C)C[C@H](N)C[C@H](Oc2ncncc2F)C1 1776007869 IRIFDFIOSSGBJU-BDAKNGLRSA-N 239.294 1.901 0 40 BDAB C[C@H](Nc1ncnc2sccc12)C(=O)O 57214315 QYLZMRKXDHONMV-YFKPBYRVSA-N 223.257 1.576 0 40 BDAB in-vitro CC(=O)SC[C@@H]1CCCCNC1=O 1888918068 NIXLMYVYMPJFHH-QMMMGPOBSA-N 201.291 1.182 0 40 BDAB CN1CCC[C@H](CN(C)CC(C)(C)O)C1 96421137 IPIGHLASMMBUBB-NSHDSACASA-N 214.353 1.031 0 40 BDAB CC(C)CNC(=O)Nc1cccc(C(N)=O)c1 40526781 RVCSHMXJSOBTID-UHFFFAOYSA-N 235.287 1.563 0 40 BDAB c1cnc(N2CCC(n3cccn3)CC2)nc1 301096981 JFTLHFCUGROUNG-UHFFFAOYSA-N 229.287 1.515 0 40 BDAB Cc1cccc(C(=O)Nc2nc(C)no2)c1 42703306 HIXWXAHJNVHRFM-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB CC(C)(C)OC(=O)NC1C[C@H]2C(N)[C@@H]2C1 106114501 LZMSKIPGFRYLES-OMRMXDSLSA-N 212.293 1.247 0 40 BDAB CC(C)(C)OC(=O)NC[C@]12CCC[C@@H]1CNC2 202587790 HQFTTWPKAOKSRO-ZWNOBZJWSA-N 240.347 1.901 0 40 BDAB O=C1CO[C@H](c2ccc(C(F)(F)F)cc2)CN1 316 UODXSCCNACAPCE-VIFPVBQESA-N 245.200 1.893 0 40 BDAB in-man COC(=O)c1ccn2cncc2c1Cl 117665957 OBWTZJKRKFHPJQ-UHFFFAOYSA-N 210.620 1.774 0 40 BDAB C/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O 5014709 XHXLXGWBZWBLPZ-ZYVOWACSSA-N 233.267 1.375 0 40 BDAB CN[C](Cc1c[nH]c2ccccc12)C(=O)O 1560406161 GNQUVTOZYMTLEO-UHFFFAOYSA-N 217.248 1.546 0 40 BDAB C[C@@H]1Cc2c(nc3n(c2=O)CCCCC3)O1 5080414 BMXGSPKVISIJSD-MRVPVSSYSA-N 220.272 1.293 0 40 BDAB Cc1nn(CN(C)C)c2nc3ccccc3nc12 16266448 ZAURTHKAXPRTGX-UHFFFAOYSA-N 241.298 1.807 0 40 BDAB Nc1cccc(OCC(=O)NC2CCCC2)c1 19816807 RRESUGCOBGOBBG-UHFFFAOYSA-N 234.299 1.706 0 40 BDAB Cc1nc(N)cc(C2(C)CCNCC2)n1 205684725 RZYAJFHYYICBLA-UHFFFAOYSA-N 206.293 1.008 0 40 BDAB Nc1ccccc1-c1nnnn1C1CC1 20281427 KPMYWDAILDYYPN-UHFFFAOYSA-N 201.233 1.257 0 40 BDAB in-vitro C[C@H]1C[C@@H]1C(=O)OCC(=O)c1ccc[nH]1 2644882 YWFQOGZCCCJDIK-YUMQZZPRSA-N 207.229 1.397 0 40 BDAB O=C(Nc1cccc(Cl)c1)c1nc[nH]n1 5731012 GLVISGZDNRBALU-UHFFFAOYSA-N 222.635 1.710 0 40 BDAB CC[C@H](C)NC(=O)NCc1ccccn1 13745923 WROFGKDBTVEMDY-VIFPVBQESA-N 207.277 1.679 0 40 BDAB CN1CC[C@@H](c2ccccc2)[C@@H](CO)C1 165873321 PTRITADCAOWGKC-OLZOCXBDSA-N 205.301 1.714 0 40 BDAB COc1cncc2ccc(C(=O)O)cc12 166751818 UDNWRVFGPWLMMC-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB COC(=O)NC[C@H](O)c1ccc2c(ccn2C)c1 245015262 LTKSURVIFDRACQ-LBPRGKRZSA-N 248.282 1.568 0 40 BDAB C[C@@](O)(CN1CCCOCC1)C(F)(F)F 308875871 CWMBOCRYPNDHJF-MRVPVSSYSA-N 227.226 1.022 0 40 BDAB CCc1cc(C(=O)O)c(NC(C)=O)s1 9203966 CBLSFGDBZWPZNC-UHFFFAOYSA-N 213.258 1.967 0 40 BDAB CC(C)(C)C(=O)NCC[C@H](O)C1CCOCC1 217913013 KMPPOIFCRCNAGT-NSHDSACASA-N 243.347 1.326 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)c1ccccc1 31391151 NTRQVBLBMWRHKU-LLVKDONJSA-N 229.283 1.702 0 40 BDAB C[C@@H]1CN(C(=O)Nc2nncs2)C[C@@H](C)O1 40525269 BMIKTXGWBRBBGS-RNFRBKRXSA-N 242.304 1.179 0 40 BDAB CN(C)C(=S)NC(=O)c1cccs1 343070 MVIWWMCHIAQENU-UHFFFAOYSA-N 214.315 1.324 0 40 BDAB CCN(CC(=O)N(C)C)C(=O)[C@@H]1CC=CCC1 42717775 KHCJBCOCJJZTMX-LLVKDONJSA-N 238.331 1.279 0 40 BDAB CC(C)N(C[C@@H](C)O)C(=O)Nc1nccs1 78644464 ZUGKOPUBEULVOV-MRVPVSSYSA-N 243.332 1.766 0 40 BDAB CC(C)(C)OC(=O)CNC(=O)c1ccoc1 78735517 DHURGWAPEMPRSA-UHFFFAOYSA-N 225.244 1.351 0 40 BDAB Nc1ccc2oc(=O)c(C(=O)O)cc2c1 1631089 GBOBLRCXTPQHOI-UHFFFAOYSA-N 205.169 1.073 0 40 BDAB OCCOc1cc2c(cc1Cl)OCO2 1665522 IZBQKZAUNHYJRP-UHFFFAOYSA-N 216.620 1.440 0 40 BDAB CCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1 1848418 OCOWSBPEBKPCCC-UHFFFAOYSA-N 243.284 1.025 0 40 BDAB Oc1cc(-c2ccccc2)n2ncnc2n1 34434747 ACUIPZKNCVNUTM-UHFFFAOYSA-N 212.212 1.497 0 40 BDAB C[C@H](NC(=O)Nc1nncs1)c1ccccn1 43130302 OYNDQBDRNBYFLW-ZETCQYMHSA-N 249.299 1.816 0 40 BDAB O=C(O)C1(C(=O)O)[C@H]2CCCCCC[C@@H]21 3852246 LGOHMXCZCZCTLH-YUMQZZPRSA-N 212.245 1.742 0 40 BDAB biogenic Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 7952038 LENKHMXJJDPDCS-UHFFFAOYSA-N 246.719 1.462 0 40 BDAB CCOCC(=O)N1CCC[C@@H](CCC(=O)O)C1 43583838 NQNDZGURJAPPFK-JTQLQIEISA-N 243.303 1.126 0 40 BDAB CC(C)NCc1ccc2c(c1)OCCO2 10436387 NNCHEGUGRXNJRD-UHFFFAOYSA-N 207.273 1.956 0 40 BDAB Cc1nc(CN2CCC(CN)CC2)cs1 44511794 ZEYZIFKDRCDRKU-UHFFFAOYSA-N 225.361 1.622 0 40 BDAB in-vitro S=C1NN/C(=C2/C=Nc3ccccc32)O1 103787313 NRVCRFFUUKBTBG-VQHVLOKHSA-N 217.253 1.480 0 40 BDAB CC(=O)N(CCCO)[C@H]1CCOC(C)(C)C1 2119308 QECNYUPEJKKJSK-NSHDSACASA-N 229.320 1.175 0 40 BDAB biogenic Cc1nc2ccc(F)cn2c1CN1CCNCC1 36239923 OGBBZDITLNQJIL-UHFFFAOYSA-N 248.305 1.187 0 40 BDAB O=c1o[nH]c2c1cnc1ccc(F)cc12 100889145 QWZHQMBGGIAZOX-UHFFFAOYSA-N 204.160 1.808 0 40 BDAB O=C(O)[C@@H]1CCN1C(=O)/C=C/c1ccccc1 97134476 VTJKXALCBPBEEM-MLRMMBSGSA-N 231.251 1.385 0 40 BDAB COc1cccc(-c2noc(CCC(N)=O)n2)c1 2358338 ABQFVTVXHYKSER-UHFFFAOYSA-N 247.254 1.163 0 40 BDAB CC(C)[C@H](NC(=O)C(C)(C)C)C(=O)O 11889815 OXLOTCJAYCHDBD-ZETCQYMHSA-N 201.266 1.258 0 40 BDAB in-vitro O=c1nc(Nc2ccc(F)c(Cl)c2)cn[nH]1 11991002 ICUDKEWKJHPGOQ-UHFFFAOYSA-N 240.625 1.701 0 40 BDAB COc1ccc(/C=C2\OC(=S)N(C)C2=O)cc1 12341237 HUZBFUHOQXPGCL-YFHOEESVSA-N 249.291 1.810 0 40 BDAB CCOC(=O)c1cnn2cc(F)cnc12 113539571 MIWAQWDSRLXHSR-UHFFFAOYSA-N 209.180 1.045 0 40 BDAB CC(C)CCCNC[C@@H]1CCS(=O)(=O)C1 95445321 JEBZGRPHYLXOTC-NSHDSACASA-N 233.377 1.447 0 40 BDAB CON(C)C(=O)c1ccnc(Cl)c1 37980480 RJWKHBDGHZXZPD-UHFFFAOYSA-N 200.625 1.368 0 40 BDAB in-vitro COc1c(C)cnc(Cn2nnnc2C)c1C 95412845 SRVUSOPHEWIAJL-UHFFFAOYSA-N 233.275 1.050 0 40 BDAB C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccco1 49091463 OFCPXDBBGLJOAX-DTWKUNHWSA-N 236.271 1.006 0 40 BDAB COC(=O)c1occc1CSC(=N)N 9256661 LZMKIKOWXFMCED-UHFFFAOYSA-N 214.246 1.193 0 40 BDAB O=c1cccc2n1C[C@@H]1CCCN3CCC[C@H]2[C@H]13 4083891 MMCQRJPAMIHLQX-ZOWXZIJZSA-N 244.338 1.820 0 40 BDAB biogenic,in-vitro COC(=O)[C@H](N)c1ccc(Cl)c(F)c1 49808678 YULZAFXHGRLNKD-MRVPVSSYSA-N 217.627 1.652 0 40 BDAB biogenic,in-vitro COC(=O)[C@@H]1CCN[C@@H]1c1ccccc1C 4343334 GALNQGTTYINFJS-VXGBXAGGSA-N 219.284 1.819 0 40 BDAB CCS(=O)(=O)Nc1ccc(F)cc1C 14224938 XTBPEKBIPHTWDI-UHFFFAOYSA-N 217.265 1.896 0 40 BDAB CC(C)C[C@@H](CO)NC(=O)c1cncc(F)c1 97230477 YWKOCMWLCDHUMS-NSHDSACASA-N 240.278 1.358 0 40 BDAB CC(C)(C)OC(=O)N1CC(NC2CCC2)C1 66308937 WEJZFJAOSPRHNC-UHFFFAOYSA-N 226.320 1.748 0 40 BDAB O=C(O)COc1ccc(CN2CCCC2)cc1 4992733 LJOXUKQXBKXEOF-UHFFFAOYSA-N 235.283 1.746 0 40 BDAB Cn1nc(C(=O)Nc2ccccc2F)ccc1=O 5958723 PNHQEKZEACVIJP-UHFFFAOYSA-N 247.229 1.172 0 40 BDAB O=C1CCc2cc(C(=O)NC3CC3)ccc2N1 15613624 CUUXRNJAHBCEFG-UHFFFAOYSA-N 230.267 1.464 0 40 BDAB C[C@@H](CN1CCN(C)CC1)Nc1ccccn1 71882476 SGUIJIAHGTZWGH-LBPRGKRZSA-N 234.347 1.129 0 40 BDAB CCOCc1ccc(NC(=O)[C@@H]2CCCN2)cc1 72547760 GCPVXUJVPXQWDG-ZDUSSCGKSA-N 248.326 1.914 0 40 BDAB COCCSc1nc(=O)ccn1C1CC1 70037975 ZPFLPFGYZMCDAB-UHFFFAOYSA-N 226.301 1.317 0 40 BDAB CCO[C@H]1CCCN(CC(=O)NCC(C)C)C1 71915716 HBIIPBOKDAKETD-LBPRGKRZSA-N 242.363 1.260 0 40 BDAB CCc1ccc(C(=O)N2C[C@H](C)N[C@H](C)C2)o1 91762694 VXJOQXBMGAQNEX-AOOOYVTPSA-N 236.315 1.664 0 40 BDAB CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12 8577671 SBDUBOWKTVENBP-UHFFFAOYSA-N 231.255 1.061 0 40 BDAB CC(C)Oc1cccnc1N1CCNCC1 26423198 YZIAFUDRRZZAGQ-UHFFFAOYSA-N 221.304 1.278 0 40 BDAB Cc1ccc(C)c(CC(=O)NC[C@H](N)C2CC2)c1 95394022 VSVILRGEMYIGAZ-AWEZNQCLSA-N 246.354 1.699 0 40 BDAB O=C(O)c1ccc(N2CCC[C@@H](C(=O)O)C2)cc1 82714084 QJCGFVZRWYYKDM-SNVBAGLBSA-N 249.266 1.686 0 40 BDAB CCOC(=O)c1cc(Cl)ncc1N 72190672 ZYJCTOLZHAXVCQ-UHFFFAOYSA-N 200.625 1.494 0 40 BDAB CC[C@](C)(CCO)NCc1ccc(CO)o1 89942055 YKBPSHGYOPRORB-GFCCVEGCSA-N 227.304 1.413 0 40 BDAB CC(C)c1ccc(CNCCNCCO)cc1 22076458 SFSSNMNEQKEAPW-UHFFFAOYSA-N 236.359 1.482 0 40 BDAB CCOC(=O)[C@@H](N)CS[C@@H]1CCCCO1 19805061 QGZKVZJVXAQCSO-DTWKUNHWSA-N 233.333 1.137 0 40 BDAB O=Cc1c[nH]c2cc3c(cc12)OCCO3 32010146 FMQWBAMCGHKKEB-UHFFFAOYSA-N 203.197 1.752 0 40 BDAB COC[C@@H]1CN(c2ccc(O)cc2)C(=O)O1 39397187 MBSIOZVFOWKTIH-JTQLQIEISA-N 223.228 1.364 0 40 BDAB COC(=O)[C@H](NC(=O)c1cccnc1)C(C)C 35163362 IQIMATWVJXLXIF-SNVBAGLBSA-N 236.271 1.009 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)F 38528670 OFCALSFZTOBZCI-LURJTMIESA-N 235.255 1.712 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1cccc(F)c1 218545725 VKDAXLOTUGJBND-GARJFASQSA-N 243.303 1.054 0 40 BDAB O[C@@]1(COc2ccccc2)CCCNC1 39645685 QTCCAWZJVSBZDK-LBPRGKRZSA-N 207.273 1.180 0 40 BDAB CCN1C(=O)CCc2cc(OCCN)ccc21 218792116 XJOQMNIHLWMUNM-UHFFFAOYSA-N 234.299 1.323 0 40 BDAB CC(C)C(=O)N1CCC[C@@H]1c1cnccn1 72187523 WJGXZIPOJKZEHH-LLVKDONJSA-N 219.288 1.796 0 40 BDAB CCOCCCNc1ccc(N)cc1C(=O)O 37930636 LFTQAXWJGGABLV-UHFFFAOYSA-N 238.287 1.806 0 40 BDAB c1n[nH]cc1CCc1nc(C[C@H]2CCCO2)no1 32558427 GWWMNEGLXPGSMT-SNVBAGLBSA-N 248.286 1.299 0 40 BDAB C[C@@H](N)c1ccc(I)nc1 72225935 WIMAFHBZABIJEA-RXMQYKEDSA-N 248.067 1.706 0 40 BDAB Cc1nn(-c2ccc(Cl)cc2)nc1C(N)=O 45920322 KLJLOGHRDUKPJR-UHFFFAOYSA-N 236.662 1.328 0 40 BDAB CCc1ncc(C2=NO[C@](C)(C(=O)OC)C2)cn1 226081882 HYGOQVAHPAZFAG-LBPRGKRZSA-N 249.270 1.095 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1[C@@H](O)C2 238790002 VFFQJOPVEDWZCN-AEJSXWLSSA-N 227.304 1.767 0 40 BDAB CCOc1ccc2[nH]c(C(=O)OC)cc(=O)c2c1 98212442 IMSQMUNVQFYCPF-UHFFFAOYSA-N 247.250 1.713 0 40 BDAB C[C@@H](C(=O)O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 96986478 FRYFRZPDMHRDDH-BDAKNGLRSA-N 243.303 1.964 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)c3ccnnc3)CC[C@H]2O1 96043554 ISURPSGZZPMLCV-ZMLRMANQSA-N 247.298 1.116 0 40 BDAB Cn1nc(N2CCCC2=O)c2ccccc21 95215787 CZPLPMFNJYBHSN-UHFFFAOYSA-N 215.256 1.700 0 40 BDAB O=C(NC[C@@H]1CO1)[C@@H]1C[C@@H]1c1ccccc1 95097030 PDXKWUVLPMSSRR-IJLUTSLNSA-N 217.268 1.305 0 40 BDAB CC(C)C[C@@H](NS(N)(=O)=O)C(C)(C)C 95399458 FKEIPYPWNAESCH-MRVPVSSYSA-N 222.354 1.240 0 40 BDAB O=C(CC1CC1)N[C@H]1CCn2nccc2C1 253473755 YCLYPCDYMSTRNZ-JTQLQIEISA-N 219.288 1.114 0 40 BDAB c1cnc(OCC[C@H]2CCOC3(CNC3)C2)cn1 253596988 YVIVPVWIUQTZIR-NSHDSACASA-N 249.314 1.014 0 40 BDAB C[C@@H]1N=CC(Br)=CN1[N+](=O)[O-] 299803696 UECMUTARVSEIGU-SCSAIBSYSA-N 220.026 1.147 0 40 BDAB CC[C@@H](C)NC(=O)CCn1nc(C)cc1C 69370939 OTBJJRSUESAEPQ-SECBINFHSA-N 223.320 1.805 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CC[C@H](O)CO2)C1 953115475 FBJQYIZZYUNMNI-VIFPVBQESA-N 243.303 1.147 0 40 BDAB O=C(O)c1nnc2ccc(C(F)(F)F)cn12 73739055 LCEOHBCTYUBKMI-UHFFFAOYSA-N 231.133 1.446 0 40 BDAB C[S@](=O)Cc1ccc(Cl)c(N)c1 40972085 PAFVCKQHHQUIBA-GFCCVEGCSA-N 203.694 1.801 0 40 BDAB in-vitro COC(=O)c1ccc2c(c1)NC(=O)C2(F)F 95774137 JVWXHMMOWOCTJH-UHFFFAOYSA-N 227.166 1.517 0 40 BDAB Cc1cnc(CN2CCCC[C@@H]2CCO)cn1 69249726 QJNDXDPFKBQFHP-CYBMUJFWSA-N 235.331 1.522 0 40 BDAB CC(C)C[C@H]1NC(=O)N(C[C@H]2CCCO2)C1=O 16034074 AJFRWQAXIDHJNW-NXEZZACHSA-N 240.303 1.132 0 40 BDAB C[C@H](CO)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 214631698 ICUWPRGRSISAEG-NXEZZACHSA-N 229.320 1.872 0 40 BDAB Cn1ccnc(Oc2ccccc2)c1=O 1888875936 OBASDCFAIKJSLZ-UHFFFAOYSA-N 202.213 1.573 0 40 BDAB O=C(O)CSc1nnc(C(F)(F)F)s1 22202499 DCSSTXVXHXIMKQ-UHFFFAOYSA-N 244.219 1.734 0 40 BDAB CC(C)(C)OC(=O)N[C]1CCC[C@@H]1C(=O)O 1560410229 RZYGDGKTFNIDSF-ZETCQYMHSA-N 228.268 1.928 0 40 BDAB O=C(O)/C=C/[C@@H](O)CCCCCCCC(=O)O 34028085 UHLUIRZFRDVZGV-DDXVTDLHSA-N 244.287 1.803 0 40 BDAB biogenic,in-vitro COc1ccc(/C=C\C(=O)NC[C@H](C)O)cc1 5762916 FUWIOPBTMWIPTH-NVDWLVSRSA-N 235.283 1.205 0 40 BDAB O=C(O)Cc1cc(OC(F)F)c(F)cn1 396096267 MONPOBFMELNTRZ-UHFFFAOYSA-N 221.134 1.449 0 40 BDAB Nc1nc(O)c(Cc2ccccc2)c(O)n1 5286343 FSAGDQVZPWYTSY-UHFFFAOYSA-N 217.228 1.061 0 40 BDAB CCNC(=S)Nc1nnc(CC)s1 5375135 GQNDJTRYLHZTMA-UHFFFAOYSA-N 216.335 1.407 0 40 BDAB COC[C@H](C)NC(=O)c1ccccc1C 5711615 GXAXCXCFASURST-JTQLQIEISA-N 207.273 1.760 0 40 BDAB CCCC[C@@H](CN1CCOCC1)OCC 19202461 KIQIWKRPGWOZPT-LBPRGKRZSA-N 215.337 1.914 0 40 BDAB C/C=C(\CC)C1(CCC)C(=O)NC(=O)NC1=O 1714804 LGOJCVCDIIYTHY-VMPITWQZSA-N 238.287 1.495 0 40 BDAB O=C(O)c1ccc(OC(F)(F)F)cc1O 2525421 SJLOQRYZOOOBKV-UHFFFAOYSA-N 222.118 1.989 0 40 BDAB C[C@H]1CCC[C@H](C)N1NC(=S)NC1CC1 15348265 NZHCSTAFMNHJKM-IUCAKERBSA-N 227.377 1.791 0 40 BDAB C1CO[C@@H](COCCN[C@H]2C[C@H]3CC[C@H]2C3)C1 252486593 MBMHJCMVDFFXFH-FQUUOJAGSA-N 239.359 1.960 0 40 BDAB CCc1noc(C)c1C(=O)NC[C@@H]1CCCO1 13331221 HXHYNJDAAHNYIP-VIFPVBQESA-N 238.287 1.454 0 40 BDAB CNC(=O)C(=O)Nc1ccccc1SC 8737383 DECCFCJIYTYPEO-UHFFFAOYSA-N 224.285 1.093 0 40 BDAB CN1CC[C@H](Oc2ncccc2Cl)C1 585655006 QJGANOLASJKIRP-QMMMGPOBSA-N 212.680 1.818 0 40 BDAB CC[C@H](C)NCc1nnc2ccccn12 20185609 LWVXVEDFAOTXEX-VIFPVBQESA-N 204.277 1.617 0 40 BDAB CC1(C)Oc2ccccc2N(CCC(=O)O)C1=O 20393208 CNLHKDHKRCZWRP-UHFFFAOYSA-N 249.266 1.665 0 40 BDAB NC(=S)c1ccc(N2CCOCC2)cc1 158856 KOPFTYFPHHZQCH-UHFFFAOYSA-N 222.313 1.157 0 40 BDAB in-vitro O=C(N[C@H]1CCCCNC1=O)[C@@H]1CC=CCC1 40521282 BBOAYPOSYANSFY-MNOVXSKESA-N 236.315 1.128 0 40 BDAB C[C@@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 345786 BVNMEBSCBSVFRO-PSASIEDQSA-N 219.240 1.577 0 40 BDAB COC(OC)C(=O)c1ccccc1NC(C)=O 344103 CNRLRZDTZFMALX-UHFFFAOYSA-N 237.255 1.447 0 40 BDAB CNC(=O)CCc1nc(C(C)(C)C)no1 32922748 IORHJCGDNMQIOY-UHFFFAOYSA-N 211.265 1.046 0 40 BDAB NCc1ccc(C(=O)Nc2cccnc2)cc1 21968165 IHHFCWHTRUIZOK-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB in-vitro CC(C)N(CCC(=O)O)C(=O)C1CCOCC1 37585064 AJBCGFGPFBWWCK-UHFFFAOYSA-N 243.303 1.125 0 40 BDAB Cc1ccccc1NC(=O)[C@H]1CSCN1 19471382 OSDHABKDRIPBHO-SNVBAGLBSA-N 222.313 1.596 0 40 BDAB in-vitro CCN1CCN(C(=O)c2cccs2)CC1 54559783 JUGKNURRKFYERN-UHFFFAOYSA-N 224.329 1.526 0 40 BDAB C[C@H]1CN(C(=O)C2=COCCC2)C[C@@H]1N(C)C 78895853 ODVNGWGJCRIVFP-JQWIXIFHSA-N 238.331 1.089 0 40 BDAB OC[C@H]1CO[C@@H](c2ccc(Cl)cc2)O1 1719251 RHBAZZVEYQNXPQ-VHSXEESVSA-N 214.648 1.746 0 40 BDAB COC(=O)c1nn(-c2ccc(C)cc2)ccc1=O 1394406 AJRCLLHGUJBHMK-UHFFFAOYSA-N 244.250 1.328 0 40 BDAB O=C(O)CCN1C(=O)C[C@H](c2ccccc2)C1=O 103524007 HSDKFPVPRYGSEG-SNVBAGLBSA-N 247.250 1.004 0 40 BDAB Nc1ccc(F)cc1CN1CCC(O)CC1 35308404 JZDJWMNAMXJIFT-UHFFFAOYSA-N 224.279 1.365 0 40 BDAB CSc1nc(NC(=O)OC(C)(C)C)n[nH]1 22116046 OMYKPCXFRJLUKL-UHFFFAOYSA-N 230.293 1.874 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@H]2CC(=O)[C@H]1C2 103698120 JKPPLSZNFJJAHB-CIUDSAMLSA-N 210.273 1.943 0 40 BDAB C[C@@H]1CN(S(=O)(=O)c2cccs2)CCO1 10681365 KTVSBPVNPSLYAM-MRVPVSSYSA-N 247.341 1.158 0 40 BDAB CCOc1c(N)cc(Cl)cc1C(N)=O 57332072 UOTJATYEXBACQQ-UHFFFAOYSA-N 214.652 1.420 0 40 BDAB Cc1nnc(NCCC2=CCCCC2)[nH]c1=O 11903666 NRSZWZCKWLSFIU-UHFFFAOYSA-N 234.303 1.776 0 40 BDAB COc1ccc(C(=O)CN2CCO[C@H](C)C2)cc1 37332921 KLJHOJZSBFGXAZ-LLVKDONJSA-N 249.310 1.599 0 40 BDAB Cc1c(Cn2ncc(Cl)c2N)cnn1C 12395700 WCOLYWDBXAAFLX-UHFFFAOYSA-N 225.683 1.209 0 40 BDAB CCn1cc(CNC(=O)Nc2cc(C)on2)cn1 72289159 RWDLKENKBGZNHT-UHFFFAOYSA-N 249.274 1.521 0 40 BDAB COC(=O)c1coc(C(=O)OC[C@@H]2C[C@H]2C)c1 97136913 GOUROMAUMOLVPE-SFYZADRCSA-N 238.239 1.879 0 40 BDAB C[C@@H](NS(=O)(=O)Cc1ccccc1)C1CC1 48398377 AFQUFWDHAMJFGW-SNVBAGLBSA-N 239.340 1.905 0 40 BDAB CC1(C)COc2cc(N)ccc2NC1=O 62524329 RQQFGUTXIKGLEH-UHFFFAOYSA-N 206.245 1.626 0 40 BDAB in-vitro O=C(O)[C@@H]1CCCN(C(=O)C[C@H]2C=CCC2)C1 19518512 LKMAPZFSIYORAG-WDEREUQCSA-N 237.299 1.666 0 40 BDAB O=C(O)c1cnn(-c2ccccc2F)c1 19518906 DDVNOGMFQMGSFY-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro CCOC(=O)CNC(=O)Nc1ccc(C)cn1 13328493 GCMAGUSQWHLWII-UHFFFAOYSA-N 237.259 1.075 0 40 BDAB COC(=O)c1ccccc1NCc1nccn1C 49633025 RMFYIWGQPORWAC-UHFFFAOYSA-N 245.282 1.819 0 40 BDAB Nc1nnc(N2CCc3ccccc3C2)s1 83358883 HACHYDTXKNUWKW-UHFFFAOYSA-N 232.312 1.683 0 40 BDAB O=C(O)c1ccc(N2CCOCC2)nc1Cl 66055023 UYTBVDIXOZASRT-UHFFFAOYSA-N 242.662 1.270 0 40 BDAB in-vitro OCC[C@H]1CCCCN1C[C@@H](O)c1ccccc1 6603230 AFIHDUMBMCABLM-HUUCEWRRSA-N 249.354 1.957 0 40 BDAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CC1 15597517 MEYBAVNGNXUFNQ-UHFFFAOYSA-N 217.228 1.205 0 40 BDAB N[C@H](CNC(=O)c1ccc(F)c(F)c1)C1CC1 95394019 JUVRQDHITBRRKD-LLVKDONJSA-N 240.253 1.432 0 40 BDAB COC(=O)c1cccc(S(C)(=O)=O)c1C 90513494 XHFQPCDSXMVFMZ-UHFFFAOYSA-N 228.269 1.185 0 40 BDAB Cn1ccc(C(=O)OC2CCCCC2)cc1=O 71850797 VGGDFZXWMKXHDC-UHFFFAOYSA-N 235.283 1.875 0 40 BDAB CCc1cc([C@H]2CCCN2CCN)on1 22763136 ANCHKLVGXVQXHU-SNVBAGLBSA-N 209.293 1.333 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)C1CCC1)C(=O)OC 69347750 DILKRYHHJCGQJW-WCBMZHEXSA-N 227.304 1.490 0 40 BDAB CC(C)(C)c1noc(CSc2ncn[nH]2)n1 69443362 LHOXEPQAEZELHQ-UHFFFAOYSA-N 239.304 1.778 0 40 BDAB CCNC(=O)N1CCN(c2ccccc2)CC1 17115892 FRWVNSSDRGZVMZ-UHFFFAOYSA-N 233.315 1.538 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)C(F)(F)F 70267122 BGUIIFNJBBIGTG-SSDOTTSWSA-N 247.220 1.476 0 40 BDAB COc1ccccc1CNC(=O)c1cnco1 82307394 HLKVHLRZPVXSFJ-UHFFFAOYSA-N 232.239 1.613 0 40 BDAB CC(=O)NCCCNC[C@@H]1CCCC[C@@H]1C 97086469 HEUUAYFTZUWFKI-AAEUAGOBSA-N 226.364 1.929 0 40 BDAB Cc1cnn(CCNCc2ccncc2)c1 72267374 RSFYWRPYDWHQIK-UHFFFAOYSA-N 216.288 1.376 0 40 BDAB c1ccc2[nH]c(N3CCNCC3)cc2c1 82913026 FBCZWQNVHNIQOD-UHFFFAOYSA-N 201.273 1.578 0 40 BDAB COC(=O)[C@H]1CN(CC=C(C)C)C[C@@H](C)O1 89496887 FDRPHZAREJVHHG-GHMZBOCLSA-N 227.304 1.215 0 40 BDAB Cc1cc(C(=O)NCc2ccccn2)nn1C 27970949 DCNSGSXPFOFBRX-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB CCn1nc(-c2cccc(OC)c2)ccc1=O 5399950 QQRDJPHGKZSGNL-UHFFFAOYSA-N 230.267 1.939 0 40 BDAB CCO[C@@H](CNC)c1ccc2c(c1)OCO2 62711537 AANTZPCKRQFTSQ-LBPRGKRZSA-N 223.272 1.712 0 40 BDAB Cc1cc(NC(=O)OCC(F)(F)F)n(C)n1 38342179 RBZORSUHNCCVSO-UHFFFAOYSA-N 237.181 1.839 0 40 BDAB N[C@H](C(=O)O)C1C2CC3CC(C2)CC1C3 75618184 QHBKDONXFKTUGL-QTDCSAEMSA-N 209.289 1.471 0 40 BDAB O=c1cc2c(n[nH]1)-c1ccccc1OC2 34180442 LZUNIVOBPREPEI-UHFFFAOYSA-N 200.197 1.329 0 40 BDAB Cn1c(=O)c(CCN)cc2ccccc21 71495030 LZTUQTLMUFAVFN-UHFFFAOYSA-N 202.257 1.040 0 40 BDAB COCC(=O)N1CCCC[C@@H]1c1nccc(C)n1 72381766 ZDZMTRHQDYDSSM-LLVKDONJSA-N 249.314 1.485 0 40 BDAB NS(=O)(=O)c1cccc(OC2CCCC2)c1 218742554 QRQVIIBQOBBDNK-UHFFFAOYSA-N 241.312 1.655 0 40 BDAB CCCN[C@H](C)C(=O)c1ccc2c(c1)OCO2 213999084 YFVKHKCZBSGZPE-SECBINFHSA-N 235.283 1.986 0 40 BDAB in-vitro CN(C)C(=O)c1cccc(N2C(=O)CCC2=O)c1 47652266 QOUGMZZBQJMJOA-UHFFFAOYSA-N 246.266 1.042 0 40 BDAB CC1(C)COc2ccc(C(N)=O)cc2OC1 225357459 LIWQWSWNPRERGO-UHFFFAOYSA-N 221.256 1.583 0 40 BDAB O=C(N[C@H]1CCCOC1)c1cccs1 82473452 WLIMAMFVYHBEFP-QMMMGPOBSA-N 211.286 1.657 0 40 BDAB CC(C)N1N[C@](C)(c2ccccc2)NC1=S 225345994 AXTJQYSUQNVKBD-GFCCVEGCSA-N 235.356 1.962 0 40 BDAB O=C(C1CCCCC1)N1C[C@@H]2CNC[C@@H]2C1 85282437 FGEXAMGNEUAGCV-TXEJJXNPSA-N 222.332 1.245 0 40 BDAB Cc1cc(C)c2c(c1)[C@H](C(=O)O)CC(=O)N2 84011242 TVFAWPVDLXAZCE-SECBINFHSA-N 219.240 1.814 0 40 BDAB C[C@@H]1[C@H](C(=O)O)CC(=O)N1Cc1ccccc1 81926012 ZIVQKPVGSLVHBO-MWLCHTKSSA-N 233.267 1.508 0 40 BDAB Cc1ccc(C(=O)Nc2cn[nH]c2)cc1 35237502 MJNIPQDHXXVOTJ-UHFFFAOYSA-N 201.229 1.970 0 40 BDAB Cc1cc(C)nc(N2C[C@H](C)O[C@@H](C)C2)n1 97091449 FOBLDEOSFHRALC-QWRGUYRKSA-N 221.304 1.707 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C[C@@H]1F 238182486 SSJLYZCXMMQWCU-VGMNWLOBSA-N 233.283 1.763 0 40 BDAB C[C@H](CO)N(C)C(=O)c1cncc2ccccc12 95979630 ZZVFUNNXSTWBTR-SNVBAGLBSA-N 244.294 1.688 0 40 BDAB Cc1nc(OC[C@H]2CCCN2)sc1C 83533225 JWEVCFFBFUHAFK-SECBINFHSA-N 212.318 1.891 0 40 BDAB CC(=O)c1cc(C(=O)N2CCCCC2)n(C)c1 53566431 FCXGFJNTGMDBHQ-UHFFFAOYSA-N 234.299 1.854 0 40 BDAB COc1cc(OC)c2c(c1)[C@H](OC)OC2=O 352067574 CZNYBUZEEYZAKA-LLVKDONJSA-N 224.212 1.519 0 40 BDAB CC(C)CCOCCN1CCOCC1 33773412 KWNXSHMVXGCMDY-UHFFFAOYSA-N 201.310 1.381 0 40 BDAB Cn1ccnc1SCC(=O)NC1(C)CCC1 55175514 IMFRTVDXXKMICJ-UHFFFAOYSA-N 239.344 1.571 0 40 BDAB CC1(C)NC(=O)N([C@H]2COC3(CCC3)C2)C1=O 849362730 UCTKSAOPOUMIHK-MRVPVSSYSA-N 238.287 1.028 0 40 BDAB O=C(Cn1cncn1)OCc1ccccc1 69186129 XNDXQSVWSKBZIM-UHFFFAOYSA-N 217.228 1.022 0 40 BDAB in-vitro CCc1ccc(OCCNC(C)=O)c(OC)c1 96191862 OLPFSXPYMHSGLM-UHFFFAOYSA-N 237.299 1.773 0 40 BDAB COC(=O)[C@H](C)N1CCO[C@H](c2ccccc2)C1 58160886 LDFDMGQUFINZQD-AAEUAGOBSA-N 249.310 1.621 0 40 BDAB O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 96424764 ICCCIYOAPRSCCA-UHFFFAOYSA-N 245.234 1.780 0 40 BDAB O[C@H]1CCN(C2COC2)C[C@H]1Cc1ccccc1 1615157067 OCHUCWBCXSGTLE-HIFRSBDPSA-N 247.338 1.311 0 40 BDAB C[C@@H](C(=O)O)[C@@H](C)C(=O)Nc1ccccc1 1712650 OYYYRYNSDZRWQC-RKDXNWHRSA-N 221.256 1.982 0 40 BDAB CC(=O)O[C@@H](C)[C@@H]1CCC[C@@H]1OC(C)=O 5031456 OBLZDLZVYUFBBY-SWPVVBRQSA-N 214.261 1.670 0 40 BDAB O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ncccn1 5605206 DCQVFJIHYOTGMA-IUCAKERBSA-N 249.270 1.306 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H](O)C2)cc1C 12978549 VIMMEGUWAOERCV-CYBMUJFWSA-N 233.311 1.900 0 40 BDAB COC(=O)c1cccc(OC2CCNCC2)c1 14631913 OKHSHQXAQFJHBO-UHFFFAOYSA-N 235.283 1.604 0 40 BDAB COC[C@H](C)NC(=O)Nc1ccc(F)cc1 12864978 SGHWOSGRAMTPLZ-QMMMGPOBSA-N 226.251 1.982 0 40 BDAB c1cnc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)nc1 1889059883 VAJGHGIPXJUZHA-RYUDHWBXSA-N 244.342 1.397 0 40 BDAB O=C(CNC1CC1)N1CCCC[C@H]1c1cn[nH]c1 225505910 SXLIPEXZABKXKF-LBPRGKRZSA-N 248.330 1.215 0 40 BDAB Cn1[nH]cnc1=NCC12CCC(CC1)C2 653467446 PIKWXVHMYHPPLM-UHFFFAOYSA-N 206.293 1.229 0 40 BDAB O[C@@H]1CC[C@@H]1NCc1ccc(Cl)cc1 585298946 UYDRGOGDUQEJBU-WDEREUQCSA-N 211.692 1.953 0 40 BDAB C[C@](O)(CNC(=O)Cc1ccsc1)C1CC1 206710769 IXBKIORZDMXEFN-LBPRGKRZSA-N 239.340 1.568 0 40 BDAB CC(C)c1ncc2c(c1C(N)=O)CCC2 2088617648 SJNATLOBWVUDQD-UHFFFAOYSA-N 204.273 1.793 0 40 BDAB COC(=O)c1ccc(CN2CCC(=O)CC2)cc1 20302783 KWNMPBHHMPXVQP-UHFFFAOYSA-N 247.294 1.638 0 40 BDAB COCCN1CCN(c2ccc(F)cc2)CC1 40477268 ULWRUWWDZCGNSY-UHFFFAOYSA-N 238.306 1.594 0 40 BDAB CN1CCCN(C(=O)[C@H]2CC=CCC2)CC1 32820124 KPIYWECGEFCZBM-LBPRGKRZSA-N 222.332 1.507 0 40 BDAB CC/C=C(\C)C(=O)NCCn1ccnc1 42720667 BEZIQUVJYSYHNK-ONNFQVAWSA-N 207.277 1.356 0 40 BDAB O=C(NCc1ccc(F)cc1)C1CCOCC1 24636527 RTRFMLLMTYDEDS-UHFFFAOYSA-N 237.274 1.869 0 40 BDAB CC(=O)CC(=O)Nc1ccc(C(=O)O)c(O)c1 1649128 AFCVHKKQQXSEIO-UHFFFAOYSA-N 237.211 1.008 0 40 BDAB C[C@@H](O)COC(=O)NCc1ccc(Cl)cc1 2048628 QHHTUPIZHQTJIZ-MRVPVSSYSA-N 243.690 1.947 0 40 BDAB COc1cc2[nH]c(C)cc(=O)c2c(OC)c1OC 2386379 WMDLZHJAENOZHP-UHFFFAOYSA-N 249.266 1.862 0 40 BDAB COC(=O)CCCC(=O)Nc1ccccc1 3160613 FUHOJUMIOGEEHL-UHFFFAOYSA-N 221.256 1.968 0 40 BDAB COC(OC)c1ccnc2cc(C)nn12 1389997 AGPFUMSVOGPLRB-UHFFFAOYSA-N 207.233 1.329 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)NCCC1CCCC1 4705201 NONNYHABOPXTQI-SNVBAGLBSA-N 240.347 1.598 0 40 BDAB O=C(O)c1c[nH]c(=O)cc1C(F)(F)F 1494934 WCUKVMMGYGOCGJ-UHFFFAOYSA-N 207.107 1.092 0 40 BDAB in-vitro CC(=O)N(C)CCC[C@@H](O)c1cccnc1 6363245 WEPMTEZWTXZNJR-GFCCVEGCSA-N 222.288 1.374 0 40 BDAB in-vitro COCC(=O)Nc1cccc(C(=O)OC)c1 6914494 AWTIGMWKWODKQA-UHFFFAOYSA-N 223.228 1.058 0 40 BDAB C[C@H]1CCC[C@H](C)N1c1ncnc(N)n1 8731943 PGUVUZJCNZIMIZ-YUMQZZPRSA-N 207.281 1.221 0 40 BDAB COC(=O)c1ccccc1C[C@H]1CCNC1 35571912 QOBVPZFMKRXGCV-SNVBAGLBSA-N 219.284 1.625 0 40 BDAB COC[C@H](C)NC(=O)NCc1ccco1 57769868 BKIBJGZUIDNTHB-QMMMGPOBSA-N 212.249 1.114 0 40 BDAB CCOC(=O)C(F)(F)c1ccc(C(C)=O)n1C 72312096 WTOZNLNQXBKBPH-UHFFFAOYSA-N 245.225 1.883 0 40 BDAB in-vitro CCc1nnc(NC(=O)N(C)C)s1 59475037 RSZWTIKSIIRBLH-UHFFFAOYSA-N 200.267 1.194 0 40 BDAB O=C(c1cccc[n+]1[O-])N1CCCCCCC1 44873220 WQXXKCIPQOTWBY-UHFFFAOYSA-N 234.299 1.726 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@]2(O)CCC(=O)O 100366897 SKHUKWVSAJYGKW-CKLFPEKLSA-N 240.299 1.608 0 40 BDAB O=C(O)c1ccc(S(=O)(=O)CC2CC2)cc1 36765367 ZXFAOYFCXMOWMR-UHFFFAOYSA-N 240.280 1.569 0 40 BDAB CN1CCc2c(sc3ncnc(N)c23)C1 59607170 LKGWCCBRXIIQAN-UHFFFAOYSA-N 220.301 1.261 0 40 BDAB CCNS(=O)(=O)c1cc(F)ccc1C 37064492 KDXKTIRYTSBALJ-UHFFFAOYSA-N 217.265 1.432 0 40 BDAB Nc1cc(C(=O)O)ccc1-n1cccn1 37933275 SGFZFSLNHYZZKV-UHFFFAOYSA-N 203.201 1.153 0 40 BDAB Cc1cccc(CNC(=O)c2cc(C)n[nH]2)c1 48823580 TZZWEMNJYVZGKZ-UHFFFAOYSA-N 229.283 1.957 0 40 BDAB COc1cc(C(N)=O)cc(C(F)(F)F)c1 38529811 WGBNIWDYAYYIDK-UHFFFAOYSA-N 219.162 1.813 0 40 BDAB O=C(O)C1CC(NCc2ccccc2)C1 3880934 AEZROTIRNKHKAU-UHFFFAOYSA-N 205.257 1.639 0 40 BDAB CN1CCCN(C(=O)CCc2ccccc2)CC1 13736801 RZJPBVDSMLBQQM-UHFFFAOYSA-N 246.354 1.783 0 40 BDAB Cc1n[nH]c(S[C@H](C)C(=O)NCC(C)C)n1 14115946 RXWRMUXIHXWFRC-SSDOTTSWSA-N 242.348 1.366 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)NCc1cccs1 4784848 DCWLEDOGHWKETN-MRVPVSSYSA-N 241.312 1.865 0 40 BDAB CC(C)c1nsc(N2CCOCC2)n1 80761835 IREHQCKPOBJOSK-UHFFFAOYSA-N 213.306 1.498 0 40 BDAB CCCc1c(N)nc(C(N)(CC)CC)[nH]c1=O 71859352 PVEBQCMDKNEHGT-UHFFFAOYSA-N 238.335 1.279 0 40 BDAB CCc1cc(CNC(=O)CCOC(C)C)[nH]n1 71900354 AEPPIUKMTQXZSY-UHFFFAOYSA-N 239.319 1.403 0 40 BDAB C[C@](N)(C(=O)O)c1ccc(C(F)(F)F)cc1 19477666 YYBFUYCZERJTQH-SECBINFHSA-N 233.189 1.964 0 40 BDAB biogenic,in-vitro OC[C@H]1CCCCC[C@H]1NCc1ccon1 97101696 YYTXOHFZKQRKHI-ZYHUDNBSSA-N 224.304 1.705 0 40 BDAB C[C@H](CN)N(C)C(=O)Cc1cc(F)ccc1F 95971617 XEBKBAGSNOBODZ-MRVPVSSYSA-N 242.269 1.313 0 40 BDAB CC(C)(O)[C@H]1CCCN1Cc1nccs1 95978837 UKMVNXMCWCKWRV-SECBINFHSA-N 226.345 1.878 0 40 BDAB O=c1[nH]c2cccnc2n1Cc1cccnc1 75946687 HJRUAZLTCVCUIG-UHFFFAOYSA-N 226.239 1.168 0 40 BDAB COCCn1cc(-c2ccccc2O)cn1 218802319 NCUGZZHVLSDPRT-UHFFFAOYSA-N 218.256 1.902 0 40 BDAB C[C@H](Sc1cnn[nH]1)C1CCOCC1 521394951 DXZPPJDWTBBQMF-ZETCQYMHSA-N 213.306 1.712 0 40 BDAB COC(=O)/C(=C/c1cc(C)cc(C)c1)NC(C)=O 38264349 CUEBEHWZYIWGLW-JYRVWZFOSA-N 247.294 1.953 0 40 BDAB COC(=O)Cn1ccc(C(=O)OC(C)(C)C)n1 408715352 KOWBPBQQVCKQQP-UHFFFAOYSA-N 240.259 1.011 0 40 BDAB O=C(O)CSc1nnc(Cc2ccccc2)[nH]1 6575281 QEDGMCURIBDFME-UHFFFAOYSA-N 249.295 1.572 0 40 BDAB CCCCNC(=O)N(CC)Cc1nonc1C 32648319 GGIKWJDZOIIPTN-UHFFFAOYSA-N 240.307 1.710 0 40 BDAB CC[C@H](C)Nc1ccc(C(=O)NC)cc1N 133107544 BPXBJAZMGCKTQR-QMMMGPOBSA-N 221.304 1.839 0 40 BDAB COC(=O)[C@H]1Cc2ccc(OC)cc2O1 39186132 BNUNWMBCLXKDEY-SNVBAGLBSA-N 208.213 1.172 0 40 BDAB Cc1nn2c(N)ccnc2c1Br 211655185 QMVDDAHOUUCKPR-UHFFFAOYSA-N 227.065 1.382 0 40 BDAB CCOC(=O)[C@@H](N)C(C)(C)N1CCCCC1 72210592 FNWPDSVHYCORSE-SNVBAGLBSA-N 228.336 1.141 0 40 BDAB CC[C@@H]1CCCCN1C(=O)CN1CCCC1=O 32726863 XRAQCUYNCMSWNF-LLVKDONJSA-N 238.331 1.400 0 40 BDAB Cc1cccc(CNC(=O)CN2CCCC2=O)c1 44439245 WGBBRXWOUUSCGK-UHFFFAOYSA-N 246.310 1.234 0 40 BDAB O=CN1CCC(c2ccc(Cl)cc2)=N1 44973447 GYCPPUSGJJEWSR-UHFFFAOYSA-N 208.648 1.906 0 40 BDAB COC1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 40497899 AAEZGXOITKIDKH-UHFFFAOYSA-N 249.314 1.538 0 40 BDAB Cc1cc(CN)ccc1[C@H]1CNC(=O)C1 199775697 QVNSIWBLVKUFED-SNVBAGLBSA-N 204.273 1.057 0 40 BDAB CNC(=O)c1cc2cc(OC)ccc2nc1C 48430702 HCKIPNRTKKITAN-UHFFFAOYSA-N 230.267 1.911 0 40 BDAB CN1CCc2nc(NC[C@@H]3CCCO3)ncc2C1 49474150 JQZOVODKUHLQKM-NSHDSACASA-N 248.330 1.055 0 40 BDAB OCCNc1cnnc2ccc(Cl)cc12 46087755 ONPODOIGTPQCNN-UHFFFAOYSA-N 223.663 1.687 0 40 BDAB O=C(O)c1ccc(OCC2CCOCC2)cn1 85652909 FQZYEJOQGHHOAV-UHFFFAOYSA-N 237.255 1.585 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@@H]2C(=O)O)cc1 82366560 UDHCKYLCFPNYJE-NEPJUHHUSA-N 219.284 1.725 0 40 BDAB Cc1cc(Cc2ccccn2)c(=O)[nH]n1 199804164 KMEOBURZOJJMJH-UHFFFAOYSA-N 201.229 1.064 0 40 BDAB CNC(=O)CCN(C)[C@@H](C)Cc1ccc(C)cc1 96414918 UZUSSAHZYHCFSU-ZDUSSCGKSA-N 248.370 1.994 0 40 BDAB O=C(O)c1cc(Br)c(C(=O)O)o1 98210096 BDMJHLXCYVWBAN-UHFFFAOYSA-N 234.989 1.439 0 40 BDAB NC1(Cc2cccc(F)c2)CCNCC1 96029495 GUCKMZPWPKQVQW-UHFFFAOYSA-N 208.280 1.449 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCOC[C@H]1c1cccn1C 248658178 XSEAOZZFMPCUDI-WZRBSPASSA-N 248.326 1.581 0 40 BDAB CCn1ncc(C)c1CNCCCOC 256050863 GUMATQSQWKLJGQ-UHFFFAOYSA-N 211.309 1.338 0 40 BDAB O=C(O)CN(C(=O)[C@@H]1CCCO1)C1CCCC1 37586180 WGFCLXNGOXCXKG-JTQLQIEISA-N 241.287 1.021 0 40 BDAB COC(=O)c1cc(F)cc(O)c1Cl 1083805713 SSWNQSBOPODPSB-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB COCCCNC(=O)CSC1CCCC1 60965985 WMXINGDJWIMJHX-UHFFFAOYSA-N 231.361 1.815 0 40 BDAB CCC[C@H](CC(=O)O)NC(=O)[C@H](C)CC 97022276 FRWYLLBYNMMSFW-RKDXNWHRSA-N 215.293 1.792 0 40 BDAB Cc1cnc([C@H]2CCN(C3CCOCC3)C2)[nH]1 205694791 WZFRDYWLKGIIKJ-NSHDSACASA-N 235.331 1.686 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@H]1CCC[C@@H]1O 5899209 ANJVKYOERSWVNC-MZWKFTRPSA-N 231.295 1.729 0 40 BDAB COc1ccc2cc(/C=C/C(=O)O)c(=O)[nH]c2c1 11981716 MZBPMKVCJKJLSS-HWKANZROSA-N 245.234 1.635 0 40 BDAB COC(=O)c1cccc2c1OCC[C@H]2N 16082978 HABSOTRIGFLRPC-SECBINFHSA-N 207.229 1.256 0 40 BDAB NCC(=O)Nc1cccc(OC(F)(F)F)c1 19431283 BZQGZAVHPZXJBL-UHFFFAOYSA-N 234.177 1.482 0 40 BDAB Cn1cncc1-c1cncc(C2CCNCC2)n1 205690781 BYVOTFBQGSJDFP-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB O=C(c1ccncc1)N1CCC(CF)CC1 1888834348 OPYCJHLWRXLFNO-UHFFFAOYSA-N 222.263 1.903 0 40 BDAB Cc1cscc1C(=O)N1CCc2[nH]ncc2C1 89708898 IGFAKZICBPTSOA-UHFFFAOYSA-N 247.323 1.978 0 40 BDAB Cc1cc(F)ccc1NCC(=O)NC1CC1 20054508 HFWLELIPHOPDED-UHFFFAOYSA-N 222.263 1.825 0 40 BDAB CN(Cc1cnn(C)c1)C(=O)[C@@H]1CC=CCC1 40488633 ZYPQFQFPTOBRQS-GFCCVEGCSA-N 233.315 1.735 0 40 BDAB CN(C(=O)c1cc2ccccn2c1)[C@@H]1CC[C@@H]1O 585297781 KGXRKAIIKQQZRV-OLZOCXBDSA-N 244.294 1.535 0 40 BDAB C[C@]1(C(=O)Nc2cn[nH]c2)CC1(Cl)Cl 40087187 XOKJJPUUDFMEEA-SSDOTTSWSA-N 234.086 1.932 0 40 BDAB CCCNC(=O)c1ccnc(N(C)C)c1 40108612 ZCVXYFDTMOFVOR-UHFFFAOYSA-N 207.277 1.287 0 40 BDAB Nc1[nH]n(-c2ccccc2)c(=O)c1C1=NCCC1 100930893 JBJTWVKZXMRWBE-UHFFFAOYSA-N 242.282 1.331 0 40 BDAB COc1ccc(Cl)cc1N1CC[C@H](N)C1 33427035 SCFKNHKMXXEBQR-VIFPVBQESA-N 226.707 1.886 0 40 BDAB in-vitro Cc1cc(Br)cc(C(=O)O)n1 71255541 IQFWXNNNXVXOBJ-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB in-vitro c1cnc2c(c1)Nc1nc3nonc3nc1N2 170524 MXTWCUBHOUFFRM-UHFFFAOYSA-N 227.187 1.208 0 40 BDAB O=C1NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 1083224 SDGWAUUPHUBJNQ-RUDMXATFSA-N 249.247 1.739 0 40 BDAB CCc1cc(S[C@H](C)[C@H](C)O)ncn1 78582947 MPCFKDUWCMCHCH-JGVFFNPUSA-N 212.318 1.900 0 40 BDAB O=P(Oc1ccccc1)(N1CC1)N1CC1 1671312 COLBOJCSFPJYSP-UHFFFAOYSA-N 224.200 1.805 0 40 BDAB Cc1nn(C)cc1C(=O)N[C@@H](C)[C@@H]1CCCO1 2779121 HAVOIFCYXBSSRI-ONGXEEELSA-N 237.303 1.026 0 40 BDAB CC1(C)O[C@@H]1C(=O)OCc1ccccc1 34599926 DZAINUAQIPAVNX-SNVBAGLBSA-N 206.241 1.907 0 40 BDAB CCOCCN(C)Cc1ccc2c(c1)OCO2 57621871 HNUQNGBZKGXJMQ-UHFFFAOYSA-N 237.299 1.884 0 40 BDAB CCCS(=O)(=O)NCCCc1ccccc1 57733574 COJFZPNAJTVSJG-UHFFFAOYSA-N 241.356 1.949 0 40 BDAB Cc1ccc(F)cc1C(=O)NCCCC(=O)O 59880661 XNUFGRSEMVHKOS-UHFFFAOYSA-N 239.246 1.729 0 40 BDAB COCC(=O)Nc1cnn(Cc2ccccc2)c1 28220271 ANLWRXIDDMMUFT-UHFFFAOYSA-N 245.282 1.516 0 40 BDAB O=C(Cn1ccnc1)NC1CCCCCC1 29594129 HCQOMBXNKVVWNT-UHFFFAOYSA-N 221.304 1.722 0 40 BDAB CNC(=O)CCn1nc(C)c2ccccc21 57279417 LHDNHUOXAIAEKK-UHFFFAOYSA-N 217.272 1.481 0 40 BDAB COC(=O)CN(C)Cc1sccc1C 48374156 ZCXCBSAJNVIYJD-UHFFFAOYSA-N 213.302 1.661 0 40 BDAB CN1N=C(C(=O)Nc2ccccc2)CCC1=O 13020902 PDBJNCCZAZLQBM-UHFFFAOYSA-N 231.255 1.233 0 40 BDAB CC[C@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 3900925 ICRRWZRATRTOEH-XHNCKOQMSA-N 239.271 1.025 0 40 BDAB C[C@@H]1CCC[C@H](N2C[C@H](C(=O)O)CC2=O)[C@@H]1C 4204844 DFUFTEQOJINPSJ-DBIOUOCHSA-N 239.315 1.744 0 40 BDAB OC[C@H](O)CN[C@@H]1CCCc2ccccc21 6535935 FDPXMOAOGJCTDU-DGCLKSJQSA-N 221.300 1.007 0 40 BDAB COC(=O)c1cccc(O[C@H]2CCNC2)c1 14632187 LADDVOFIZGVTHO-NSHDSACASA-N 221.256 1.214 0 40 BDAB Cc1cc(=O)[nH]c(N2CCCCCC2)n1 5625821 SPTOOBFMNIIDGJ-UHFFFAOYSA-N 207.277 1.459 0 40 BDAB CCOC(=O)CC(=O)c1cccnc1Cl 67799512 MOOVARASKMIIJY-UHFFFAOYSA-N 227.647 1.871 0 40 BDAB in-vitro CC1(C)CCC[C@H]1NC[C@]1(O)CCOC1 90850539 AHNGMAKFBVWKAH-ZYHUDNBSSA-N 213.321 1.306 0 40 BDAB CC1(C)CCC[C@@H]1NC[C@]1(O)CCOC1 90850537 AHNGMAKFBVWKAH-CMPLNLGQSA-N 213.321 1.306 0 40 BDAB Cc1ccc(CN[C@@H]2CCc3ncnn3C2)s1 69488896 VYAGPDRZUQGJHX-SNVBAGLBSA-N 248.355 1.753 0 40 BDAB CSc1ccc(CNCCNCCO)cc1 22074912 IMDMKICFDBUVQR-UHFFFAOYSA-N 240.372 1.080 0 40 BDAB Cc1c(N)cccc1N1C(=O)CCC1=O 8703447 MGMSIBDRNWFJNA-UHFFFAOYSA-N 204.229 1.231 0 40 BDAB in-vitro O=C(c1c(F)cccc1F)N1CCNCC1 19263615 WFDYOKBYDJIGLN-UHFFFAOYSA-N 226.226 1.010 0 40 BDAB in-vitro CC(C)CCCNC(=O)[C@H]1CCC(=O)NC1 95949486 NQVCOTZRMVVMTN-JTQLQIEISA-N 226.320 1.065 0 40 BDAB O=C(O)COc1ccc(Cl)c(F)c1 75880733 MJANPPVGNVZMAI-UHFFFAOYSA-N 204.584 1.943 0 40 BDAB in-vitro CCCN(CCC)C(=O)NCCOCC 97414268 DCRFFDYBNYIGCS-UHFFFAOYSA-N 216.325 1.855 0 40 BDAB O=c1ncn2c(-c3ccccc3)csc2n1 20530485 FERWNKGMAVKEDU-UHFFFAOYSA-N 229.264 1.818 0 40 BDAB Cc1cc(C(=O)N(C)Cc2ccnn2C)c(C)o1 32611439 KCFCUPGPNBHXQN-UHFFFAOYSA-N 247.298 1.902 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@@H]2CCC[C@@H]21 1554770599 JOCXFHAYSWYBDR-BDAKNGLRSA-N 225.288 1.975 0 40 BDAB NC[C@@H](N)c1ccc(F)c(Br)c1 35677049 GVWFYJNEJZYKID-MRVPVSSYSA-N 233.084 1.547 0 40 BDAB C[C@@H]1CN(C)[C@H](C)C[C@H]1NCCCN(C)C 33748268 ZFMHJCHHDNGZAM-JHJVBQTASA-N 227.396 1.256 0 40 BDAB CN(Cc1ccccc1F)C(=O)[C@@H]1CCCO1 32960776 DGLSFCLMDRCZAJ-LBPRGKRZSA-N 237.274 1.963 0 40 BDAB Cc1cccc([C@@H]2CCCN2CC(N)=O)n1 72361161 ISYUKESCVYWCRO-NSHDSACASA-N 219.288 1.012 0 40 BDAB C1CCN2CCC[C@@H](CN3CCNCC3)[C@@H]2C1 75906096 QROOVRUKCMDFKC-KBPBESRZSA-N 237.391 1.156 0 40 BDAB CC[C@H](Oc1cc2ccccn2n1)C(=O)O 218299743 JLMDYZUZGUYPDD-VIFPVBQESA-N 220.228 1.576 0 40 BDAB CC(C)(C)OC(=O)NCCOc1ccncc1 38874890 UIXHGPFDWNFBOG-UHFFFAOYSA-N 238.287 1.985 0 40 BDAB CCS(=O)(=O)C1(C(N)=S)CCCC1 217924342 FVXFPAGFEFVWRS-UHFFFAOYSA-N 221.347 1.020 0 40 BDAB C=CC(=O)Nc1ccc(N2CCCC2)nc1 37004749 NQRGREBIKUTDLG-UHFFFAOYSA-N 217.272 1.806 0 40 BDAB C=Cn1c(S)nnc1-c1ccccn1 70503676 JEJWIPRJJQMHHH-UHFFFAOYSA-N 204.258 1.729 0 40 BDAB CN1C(=O)[C@@H](N)[C@H]1c1ccccc1Cl 72228274 PWOBDSLRPMOWOO-DTWKUNHWSA-N 210.664 1.180 0 40 BDAB CCN1CCN(c2cc(C)c([C@H](C)O)cn2)CC1 72223628 XAPWGBYURUTGIL-LBPRGKRZSA-N 249.358 1.585 0 40 BDAB CCCn1cc(-c2nnc(N)s2)cn1 40538939 PMBKCSFTMBZLBM-UHFFFAOYSA-N 209.278 1.394 0 40 BDAB C[C@@H]1CCCN(C(=O)c2cccnn2)CC1 527534569 UWHALOQCMOXQSH-SNVBAGLBSA-N 219.288 1.739 0 40 BDAB COC(=O)CC(=O)[C@H](C)c1ccccc1 48623114 OGKWBEZBGZPJGJ-SECBINFHSA-N 206.241 1.922 0 40 BDAB CCN(CC)c1ccc(NC)cc1C(N)=O 226279525 GHTLLQQXSSEWPE-UHFFFAOYSA-N 221.304 1.673 0 40 BDAB Fc1ccccc1-n1cc2c(n1)CCNC2 84930855 KTYXLQMVVMJNRA-UHFFFAOYSA-N 217.247 1.657 0 40 BDAB CC(C)NC(=O)NC[C@@H]1COC2(CCCC2)O1 95459416 ABMXNAHGJJWYKL-SNVBAGLBSA-N 242.319 1.380 0 40 BDAB CCOC(=O)c1ccc2c(c1)OCC(=O)N2 95775353 JZGBQEHYAMKOST-UHFFFAOYSA-N 221.212 1.194 0 40 BDAB CCOc1cc(OC)ccc1CC(N)=O 238271202 HUPWIKJTIKNOMD-UHFFFAOYSA-N 209.245 1.122 0 40 BDAB CCn1cnc(I)c1C 146295755 ZOIUNMHCFMIVFW-UHFFFAOYSA-N 236.056 1.816 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1ccccc1C 96510021 GJFARUAWVMBMQM-NSHDSACASA-N 228.313 1.463 0 40 BDAB CC[C@@H]1NC(=O)N(C2CC(F)(F)C2)C1=O 336298286 BNJLJSDJAMVILK-LURJTMIESA-N 218.203 1.115 0 40 BDAB CN1C[C@@H](C(=O)O)[C@@]2(Cc3ccccc3C2=O)C1 248083250 QPJACMHLISCDJD-SMDDNHRTSA-N 245.278 1.058 0 40 BDAB CNc1nn(-c2ccc(F)cc2)nc1C(=O)O 256047122 KMDOWUALXHWTIZ-UHFFFAOYSA-N 236.206 1.146 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CSC1 256049648 ATTBDKWCMAMRMP-SSDOTTSWSA-N 247.316 1.327 0 40 BDAB c1ccc(OCC[C@H]2CCOC3(CNC3)C2)nc1 263621729 CDEZGCCBISBZHD-LBPRGKRZSA-N 248.326 1.619 0 40 BDAB Cc1n[nH]cc1-c1cnc(C[C@@H]2CCNC2)cn1 585180232 ZYTDWILZFYFOHY-JTQLQIEISA-N 243.314 1.327 0 40 BDAB CCOC(=O)c1cc(=O)c2c(F)cccc2[nH]1 685937326 PEKPTKNYOINOKP-UHFFFAOYSA-N 235.214 1.844 0 40 BDAB O=C(O)[C@@H]1COc2ccc(Cl)cc2O1 34133753 PSTWMRLDWRKTOX-QMMMGPOBSA-N 214.604 1.564 0 40 BDAB COC(=O)CN(C(=O)[C@H]1CC=CCC1)C(C)C 47951736 QEEKEPCBNQMJFY-NSHDSACASA-N 239.315 1.753 0 40 BDAB in-vitro O=C(O)c1ccc2ccc(C(=O)O)nc2n1 39306755 QMLKMVUDVDYESY-UHFFFAOYSA-N 218.168 1.026 0 40 BDAB Cc1cnc(C)c(N2CCC[C@@](C)(CO)C2)n1 195563948 GFUBWJNHNJSDFA-CYBMUJFWSA-N 235.331 1.692 0 40 BDAB NS(=O)(=O)c1cc(F)ccc1C(F)(F)F 1536178291 LEXQGCHQFTXFJQ-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB C[C@H]([C@H]1CCNC1)N(C)C(=O)OC(C)(C)C 34062601 HVVIYRKKUMDWRP-ZJUUUORDSA-N 228.336 1.851 0 40 BDAB CCc1ccccc1-n1nc(C(=O)O)cc1O 217698070 IESADBKNKQYZPB-UHFFFAOYSA-N 232.239 1.839 0 40 BDAB NCCc1cc2c3c(c1)CCCN3CCC2 5160604 NIFACYIMVREXSO-UHFFFAOYSA-N 216.328 1.887 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(F)cc1F 5184069 XAUQBHXZOCRLEF-UHFFFAOYSA-N 242.225 1.430 0 40 BDAB Cc1cccc(/C=C2\NC(=O)NC2=O)c1 12410471 XWKLMEXYFOBTGK-TWGQIWQCSA-N 202.213 1.175 0 40 BDAB COc1cc(OC)c2ccc(=O)oc2c1OC 14776268 MSFXSDYNQKVMTJ-UHFFFAOYSA-N 236.223 1.819 0 40 BDAB biogenic,in-vitro CN(C)c1nc([C@@H]2CCNC2)cn2cccc12 205689130 CIVCTDFSSGJRIA-SNVBAGLBSA-N 230.315 1.477 0 40 BDAB O=C(O)c1cnnn1-c1ccc(Cl)cc1 20272217 MIVQUELLXQDZIU-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB CCC[C@@](C)(NC(=O)C1CCOCC1)C(=O)O 36339635 GRZCOMOCRHGIKH-GFCCVEGCSA-N 243.303 1.173 0 40 BDAB COc1ccc(OC(=O)c2cnccn2)cc1 20823455 OZSWJWMOUCSTKJ-UHFFFAOYSA-N 230.223 1.704 0 40 BDAB O=C(C1CC(F)(F)C1)N1[C@H]2CC[C@H]1CC(O)C2 383429422 CDTQWWWWAAVXPT-IUCAKERBSA-N 245.269 1.546 0 40 BDAB Cc1ccc(NCC(=O)NC2CC2)cc1 20055947 UFKTYPSRZBMZIV-UHFFFAOYSA-N 204.273 1.686 0 40 BDAB NNc1ccc(-c2ccccc2F)nn1 50194209 JXDVXDVLVQOYLX-UHFFFAOYSA-N 204.208 1.568 0 40 BDAB COc1cccc(C(=O)O[C@H]2CCCN(C)C2)c1 552410 GQBKMQROVLLWJE-ZDUSSCGKSA-N 249.310 1.946 0 40 BDAB CC[C@@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 345774 YPZYSSGUWYZGGE-GHMZBOCLSA-N 233.267 1.967 0 40 BDAB Cc1n[nH]cc1CNCCC1CCN(C)CC1 105454211 NRFOKTKPVIZCIG-UHFFFAOYSA-N 236.363 1.540 0 40 BDAB CCCOC(=O)[C@H](C)n1c(C)cc(O)cc1=O 79112169 HZMRDMCJRSNTJK-VIFPVBQESA-N 239.271 1.377 0 40 BDAB O=C1NC(=O)N2CCCO[C@H]2[C@@H]1c1ccccc1 1563726 ISKGXVOKNUUFDE-PWSUYJOCSA-N 246.266 1.068 0 40 BDAB CC(=O)OC1=C(C)S(=O)(=O)c2ccccc21 1631109 HSJVVQFRXCUDGS-UHFFFAOYSA-N 238.264 1.726 0 40 BDAB OCCSc1n[nH]c(=S)c2[nH]cnc12 1692119 WOHWLMACEKOMAF-UHFFFAOYSA-N 228.302 1.100 0 40 BDAB CCOC(=O)c1ncsc1NC(=O)NC 1720399 VOGROPQRNANKHH-UHFFFAOYSA-N 229.261 1.071 0 40 BDAB COc1ccc(C[C@@H](N)C(=O)O)cc1Cl 3679872 FVFCTFGTAWTEIF-MRVPVSSYSA-N 229.663 1.303 0 40 BDAB O=C(NC1CC1)c1ccc(NC2CC2)nc1 43532211 LZQHIRGAPBPSJJ-UHFFFAOYSA-N 217.272 1.548 0 40 BDAB O=c1c2cccc3cccc(c4n1CCN=4)c32 55120991 STDWUOBRBVGWCK-UHFFFAOYSA-N 222.247 1.507 0 40 BDAB c1ccc([C@@H]2CN(C3CC3)CCN2)cc1 56894895 NKJDZNKWCJHXAN-ZDUSSCGKSA-N 202.301 1.795 0 40 BDAB CCN1CCN(Cc2nc(C3CC3)no2)CC1 43999612 WZCCMWMYUWWWMO-UHFFFAOYSA-N 236.319 1.085 0 40 BDAB CCOC(=O)C(=O)Nc1ccc(C)cc1C 1624217 CLTBVQYEWKUNFO-UHFFFAOYSA-N 221.256 1.805 0 40 BDAB CC(C)(COc1ccc2c(c1)OCO2)C(=O)O 8730695 BHBALRGNKQBCJM-UHFFFAOYSA-N 238.239 1.905 0 40 BDAB CC(=O)C[C@H]1C[C@@H]2C[C@@H]1[C@H](OC(C)=O)C2 104125644 CRJMWTZBJORASA-NOOOWODRSA-N 210.273 1.943 0 40 BDAB CCn1cc(C(=O)Nc2nccc(C)n2)cn1 27938384 GRIDTYSZJIIJOK-UHFFFAOYSA-N 231.259 1.254 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1cccc(F)c1 54370375 UKGMMXAUFFYOBO-SECBINFHSA-N 222.263 1.260 0 40 BDAB C[C@@H]1CNCCN1C(=O)c1cccc(Cl)c1 54370285 ACCDBDANTWPPJX-SECBINFHSA-N 238.718 1.774 0 40 BDAB CC(C)N(C)[C@H]1CCCC[C@H]1NCC(=O)O 101677326 BGVCLLPQIGTKJH-MNOVXSKESA-N 228.336 1.312 0 40 BDAB CCN[C@@H](Cc1ccccc1)C(=O)OC 37395132 YSBAWAXOIRTGAC-NSHDSACASA-N 207.273 1.380 0 40 BDAB O=C(O)c1cc(N2CCNC2=O)ccc1F 37474034 SOHFPMDLJYDBLD-UHFFFAOYSA-N 224.191 1.054 0 40 BDAB in-vitro O=C(Nc1ccccc1F)NC1CCNCC1 12644912 WDOZSYDMBWZWTJ-UHFFFAOYSA-N 237.278 1.699 0 40 BDAB Cc1cc(S[C@H]2C[C@@H](C)OC2=O)nc(C)n1 48343922 BNWIZHKNCZVYKK-APPZFPTMSA-N 238.312 1.890 0 40 BDAB C[C@H](CO)NC(=O)Nc1ccccc1F 12890283 CNDVTBCXIIMCET-SSDOTTSWSA-N 212.224 1.328 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccccc1Cl 48903097 HMJIOKFBRSKMHO-ZETCQYMHSA-N 233.720 1.950 0 40 BDAB NCCCCCC(=O)Nc1ccncc1 3882561 XEVJIEMTGAYMLW-UHFFFAOYSA-N 207.277 1.539 0 40 BDAB O=C(O)Cn1c(=O)sc2ccc(Cl)cc21 39414599 MYTTVLWLGMIDQY-UHFFFAOYSA-N 243.671 1.801 0 40 BDAB CCOc1ccc(C(=O)NC(=S)NC)cc1 5465401 LSGRFXVPJXPWPB-UHFFFAOYSA-N 238.312 1.319 0 40 BDAB CC(C)C(=O)NC[C@@H](c1ccco1)N(C)C 9481428 KLOJCFNZCLPHSN-JTQLQIEISA-N 224.304 1.655 0 40 BDAB CCCCc1ccc(C(=O)NCC(=O)O)cc1 4704048 XYMCCKPXPUPPSC-UHFFFAOYSA-N 235.283 1.844 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H]1O 71790364 SWYKJBCLLWWIHE-BDAKNGLRSA-N 215.293 1.672 0 40 BDAB in-vitro CCc1nnc(NC(=O)[C@H]2C[C@H]2C)s1 7348214 NYNVPKDXMNAFMI-RITPCOANSA-N 211.290 1.695 0 40 BDAB CCCc1cc(NC(=O)[C@@H]2CCOC2)n(C)n1 90819127 HIPCQOOWOGZUSX-SECBINFHSA-N 237.303 1.348 0 40 BDAB COc1ccccc1CC1(N)CCOCC1 16719187 IPZAXKZXFVUGJG-UHFFFAOYSA-N 221.300 1.746 0 40 BDAB CC(C)Cn1cc([C@@H]2C[C@@H]2C(=O)O)cn1 96509120 IOIRLXQTYQZJQA-UWVGGRQHSA-N 208.261 1.727 0 40 BDAB Cc1nc(C(C)(C)NCCCO)sc1C 72865605 JTLFRAORTJOMOL-UHFFFAOYSA-N 228.361 1.967 0 40 BDAB O=C(N[C@H](Cc1ccccc1)C1CC1)[C@@H]1CCO1 95444738 YNRJWHBUKLRECC-KGLIPLIRSA-N 245.322 1.913 0 40 BDAB C/C(=C\C(=O)N[C@H]1CCCC[C@@H]1O)C1CC1 95441363 DOVDOXIBBHLHAL-OMJLJAAMSA-N 223.316 1.762 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](O)[C@H]1C2 95699026 PABFVGKPNHVSCG-YIZRAAEISA-N 213.277 1.377 0 40 BDAB in-vitro C[C@@H]1OCC[C@@]1(O)CNCc1ccccc1 98209909 OJZFCODDXKJJIK-WCQYABFASA-N 221.300 1.316 0 40 BDAB in-vitro Cc1nc(N)c2c(n1)CC(C)(C)CC2=O 408712883 YUAKDPRQPVYSQW-UHFFFAOYSA-N 205.261 1.522 0 40 BDAB CCN1C[C@H](CN)Cc2cc(F)ccc21 84772757 ICFSFXTYEIPUJK-VIFPVBQESA-N 208.280 1.783 0 40 BDAB O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O 39258222 PDIYUGFOSZZYOF-NXEZZACHSA-N 220.224 1.187 0 40 BDAB COC(=O)Cc1cc2ccccc2[nH]c1=O 34413544 DKAAVPVRUXLVJJ-UHFFFAOYSA-N 217.224 1.244 0 40 BDAB CCOC(=O)N[C@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 3846009 ZPRXYQLZYUPPGR-COMAGPEQSA-N 241.331 1.918 0 40 BDAB biogenic COC(=O)[C@@H](C)CNCCc1ccc(F)cc1 35133324 JPYNXUPDLHHRRX-JTQLQIEISA-N 239.290 1.767 0 40 BDAB C1C[C@@H](Nc2nnc(C3CC3)o2)CS1 307201509 DZHMNQQZFGCKQN-SSDOTTSWSA-N 211.290 1.864 0 40 BDAB Cc1cccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)c1 39953691 LUUXCQSBXDIURC-PWSUYJOCSA-N 233.267 1.599 0 40 BDAB C[C@@H]1CCCN(C(=O)COc2cccc(N)c2)C1 38054996 IVIWMAGISYRHBI-LLVKDONJSA-N 248.326 1.906 0 40 BDAB NCCNCc1c(F)cccc1Cl 37712547 MDNSVRFKRKCRSD-UHFFFAOYSA-N 202.660 1.527 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](OCCO)C1 79390465 RZOWYKKYZXAZAE-SECBINFHSA-N 231.292 1.005 0 40 BDAB CN1CCC[C@H]1c1nccnc1-n1ccnc1 72382196 JAOVEODSSMCAFP-JTQLQIEISA-N 229.287 1.429 0 40 BDAB C[C@H]1CNc2ncnc(Nc3ccn(C)n3)c2C1 46087323 DJUBUKGELTZTKN-MRVPVSSYSA-N 244.302 1.558 0 40 BDAB CCO[C@@H]1C[C@@H](N(C)CC(=O)O)C1(CC)CC 225475865 CEDKGQGZXQTPKS-GHMZBOCLSA-N 243.347 1.987 0 40 BDAB CN1NC2(CCCCCCC2)NC1=S 225348328 LRVOAEITQXQMFY-UHFFFAOYSA-N 213.350 1.752 0 40 BDAB Cc1nc(-n2ncc(C(=O)O)n2)ccc1Cl 89263475 BFUIWDMVJQMLME-UHFFFAOYSA-N 238.634 1.322 0 40 BDAB CC(=O)c1cccc2c1CCN(C(C)=O)C2 82046752 JAHPURCLSLXXIA-UHFFFAOYSA-N 217.268 1.794 0 40 BDAB COc1ccccc1[C@H]1CN(C)C[C@H]1N 82378579 RBSOSCGVVTWKBK-GHMZBOCLSA-N 206.289 1.052 0 40 BDAB NCc1cncn1Cc1cc(F)ccc1F 85199236 RKGFEBZZSSNCPB-UHFFFAOYSA-N 223.226 1.668 0 40 BDAB C[C@H](NCc1ccc2c(c1)OCCO2)C(=O)O 49355093 ANNBHWYFUDCUIF-QMMMGPOBSA-N 237.255 1.021 0 40 BDAB N[C@@H]1C2CCN(CC2)[C@H]1Cc1ccccc1 138644153 XPPMDYURPXXBHC-UONOGXRCSA-N 216.328 1.651 0 40 BDAB O=C(NCCn1cccc1)[C@@H]1CCCOC1 96449891 UFHZMAKXZRGSBV-LLVKDONJSA-N 222.288 1.031 0 40 BDAB CNC(=O)Cc1noc(-c2ccc(C)s2)n1 96469591 PRNZXJDSTHUWAI-UHFFFAOYSA-N 237.284 1.395 0 40 BDAB CC(C)[C@@H](C[C@H]1CCCCN1)OC1COC1 96530072 ABEUXFLSJOQJDM-DGCLKSJQSA-N 227.348 1.959 0 40 BDAB CC[C@@H]([C@H](N)c1ccccc1C)S(C)(=O)=O 96524899 QZDWTXYMANREPD-NWDGAFQWSA-N 241.356 1.818 0 40 BDAB O=C1NC(=O)[C@@H](Cc2cccc(O)c2)S1 144529255 GRNUQBDCKXWQLQ-MRVPVSSYSA-N 223.253 1.286 0 40 BDAB CC(C)CCS(=O)(=O)Nc1ccccn1 96416291 HAMVLNWRCLNNJS-UHFFFAOYSA-N 228.317 1.869 0 40 BDAB CCOC(=O)C(=O)N1C[C@@H](C)C[C@H](C)C1 2772606 RSGNJLDJCYZTNT-IUCAKERBSA-N 213.277 1.054 0 40 BDAB CCN(C(=O)[C@@H](C)N)c1ccc(F)cc1 50013434 LMOKGUPFRLQXEE-MRVPVSSYSA-N 210.252 1.526 0 40 BDAB CC(C)CCNC(=O)N1CCO[C@@H](C)C1 40671202 IMEANASPBHBECX-JTQLQIEISA-N 214.309 1.463 0 40 BDAB CCN(CC)CCN(C)Cc1cccnc1 23283366 ZMWPAPPUBCORRE-UHFFFAOYSA-N 221.348 1.855 0 40 BDAB COC[C@@H](C)NC(=O)CSC1CCCC1 66276134 ATCSLIZNQKQMCN-SECBINFHSA-N 231.361 1.813 0 40 BDAB CCCn1cc(Br)c(CO)n1 685936073 CVYVXVKPFDHWQM-UHFFFAOYSA-N 219.082 1.548 0 40 BDAB C[C@H](N)c1cnn(Cc2ccccc2)c1 54716855 WZDNLLJTIXLGDY-JTQLQIEISA-N 201.273 1.951 0 40 BDAB in-vitro CCN(C[C@@H]1CCOC1)C(=O)c1ccc(C)nc1 48433501 PSYZDNSBBGYKNH-LBPRGKRZSA-N 248.326 1.889 0 40 BDAB CC[C@H](CO)Nc1nccc(C(F)(F)F)n1 58620635 LYKGZUALGSYTGX-ZCFIWIBFSA-N 235.209 1.678 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C[C@@H](F)C1 79036363 VMVJWQZJKYIFJE-JGVFFNPUSA-N 247.266 1.666 0 40 BDAB in-vitro CCCN1CCN(C[C@H](N)c2ccccc2)CC1 19257297 OASXFGBPKVGFJK-HNNXBMFYSA-N 247.386 1.714 0 40 BDAB CN1CCO[C@H]([C@@H](N)c2ccc(Cl)cc2)C1 101639889 RHYYQGWSIACSKC-RYUDHWBXSA-N 240.734 1.670 0 40 BDAB in-vitro COc1ccc(-c2ccnc(NN)n2)cc1 12395009 UPTIEYGMZVWKBZ-UHFFFAOYSA-N 216.244 1.438 0 40 BDAB O=C(/C=C/c1ccccc1)N[C@@H]1CCC[C@@H]1O 5899202 ANJVKYOERSWVNC-GBYBRZQVSA-N 231.295 1.729 0 40 BDAB CCc1nn(CC)c(C(=O)O)c1Cl 14985148 MZJBIQPUHZOZQB-UHFFFAOYSA-N 202.641 1.817 0 40 BDAB CCCCCCc1c(C)nc(N)[nH]c1=O 17039554 BLHUMPJZJWQBRP-UHFFFAOYSA-N 209.293 1.783 0 40 BDAB O=c1[nH]nnn1-c1ccc(Cl)c(Cl)c1 168349833 OONOXBASDIYYLZ-UHFFFAOYSA-N 231.042 1.262 0 40 BDAB NC[C@@H](CO)Cc1ccc(F)c(F)c1 19406034 BYKVUFAYHUFLEA-QMMMGPOBSA-N 201.216 1.075 0 40 BDAB in-vitro CC(C)N1C(=O)N=C(Cl)[C@@H](F)C1=O 575440854 OMUVGWBALOYSKA-SCSAIBSYSA-N 206.604 1.332 0 40 BDAB OCCCN1CCN(Cc2ccccc2)CC1 19785898 BKRJTLPVSARANE-UHFFFAOYSA-N 234.343 1.187 0 40 BDAB CCn1cc(CN2CCC[C@@H](CO)C2)c(C)n1 13568217 PNEFHKBZMBIJTF-GFCCVEGCSA-N 237.347 1.416 0 40 BDAB CC[C@@H]1CN(Cc2ccc(C(N)=O)cc2)CCO1 27116793 SUYIAHPAENJZIB-CYBMUJFWSA-N 248.326 1.396 0 40 BDAB Cc1nn(C)cc1CNC(=O)c1ccncc1 28218912 SDMREDVKDBOLMG-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB O=C1NCC[C@@]12CCCN(Cc1ccoc1)C2 96223789 VFEGKQAGVQMSTH-CYBMUJFWSA-N 234.299 1.382 0 40 BDAB CCOC(=O)c1ccccc1C(=O)C(=O)OC 575362055 XSWSQONKONDXRZ-UHFFFAOYSA-N 236.223 1.219 0 40 BDAB O[C@@H]1CCCC[C@@H]1N1CCN(C2CCC2)CC1 309982563 GVMGTTQVGPMPSI-UONOGXRCSA-N 238.375 1.460 0 40 BDAB c1cn2nc(O[C@H]3CN4CCC3CC4)ccc2n1 585652113 WESIKWRNHSRKNG-NSHDSACASA-N 244.298 1.202 0 40 BDAB CCN1CNC(=S)N(c2ccc(C)cc2)C1 20188972 SZPUZDSSZVCUPJ-UHFFFAOYSA-N 235.356 1.926 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CCCN2)nc1 20282684 LECYFWHVJWEUFK-SECBINFHSA-N 205.261 1.081 0 40 BDAB O=C(CC[C@H]1CCCO1)Nc1cccnc1 40508725 PMMZXXCEBMFITO-LLVKDONJSA-N 220.272 1.979 0 40 BDAB O=C(NC[C@H]1CCCO1)[C@H]1C[C@H]2C=C[C@H]1C2 102254271 JDKGICGDAUISTQ-YFKTTZPYSA-N 221.300 1.494 0 40 BDAB Cc1ccc(C(=O)N(C)CCO)c(C)c1 32719808 CJQOYBNDIOTBHV-UHFFFAOYSA-N 207.273 1.368 0 40 BDAB CC(=O)NCC(=O)N(C)[C@H]1CCCC[C@H]1C 32787842 NSTQZLLOHCGRGA-KOLCDFICSA-N 226.320 1.160 0 40 BDAB CN(C)Cc1ccccc1CNC(=O)C1CC1 21938343 QTEOKTRWCAFIHV-UHFFFAOYSA-N 232.327 1.774 0 40 BDAB O=C(O)CC[C@]12CCCC[C@]1(O)OC(=O)CC2 518860 IIYRECQWHLPTMB-RYUDHWBXSA-N 242.271 1.437 0 40 BDAB biogenic C[C@H](Cn1ccnc1)NC(=O)C[C@H]1C=CCC1 42512994 VTYSRYUVPRMYMI-NEPJUHHUSA-N 233.315 1.744 0 40 BDAB O[C@H]1CSC(=S)N1Cc1ccco1 180300 FLJYESUNHWEXCC-ZETCQYMHSA-N 215.299 1.432 0 40 BDAB O=C(O)CCNc1ccccc1C(=O)O 167997 IMRIVMODOMQPRR-UHFFFAOYSA-N 209.201 1.271 0 40 BDAB biogenic,in-vitro COC(=O)c1csc(-c2cnccn2)n1 77476557 QNKODKZSKVJNMX-UHFFFAOYSA-N 221.241 1.387 0 40 BDAB CCc1nnc(NC(=O)N(CC)CC)s1 78560514 RHJBJKKTYYEHIB-UHFFFAOYSA-N 228.321 1.974 0 40 BDAB CC(=O)OC[C@@H]1CO[C@@](C)(c2ccccc2)O1 1628436 WQVXJESXYNGBLY-CHWSQXEVSA-N 236.267 1.838 0 40 BDAB COC1CCN(C(=O)Nc2nncs2)CC1 43128292 JCOSBILMCSQSNG-UHFFFAOYSA-N 242.304 1.181 0 40 BDAB CCCNC(=O)C(=O)Nc1ccc(Cl)cc1 3072952 HHYFMOBBEWVWQC-UHFFFAOYSA-N 240.690 1.805 0 40 BDAB COC(=O)CCCCCCCC[C@@H](O)CO 3212750 TYZUVPXYKZKGPK-LLVKDONJSA-N 232.320 1.633 0 40 BDAB C[C@]1(CO)CC1(Br)Br 3882166 PADGJMYWLXIWPF-SCSAIBSYSA-N 243.926 1.875 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@@H](CO)C1 3100454 ZZZJKJADRDILHG-GFCCVEGCSA-N 233.311 1.840 0 40 BDAB CN(C)C(=O)CCC[S@@](=O)c1cccs1 95428128 KLDLZQVGEZIGLV-HNNXBMFYSA-N 245.369 1.724 0 40 BDAB CCCCNC(=O)n1c(=O)oc2ccccc21 2031502 VAWTXJAARVWUBM-UHFFFAOYSA-N 234.255 1.952 0 40 BDAB CCn1cc(NC(=O)c2cccc(C)n2)cn1 27923006 CXDCXTMCWVYKOF-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB C[C@@H]1C[C@H]2CNC[C@@H]2N1C(=O)C(C)(C)C 36259414 CYHXMDGVHQPUBV-UTLUCORTSA-N 210.321 1.241 0 40 BDAB in-vitro Cc1cc(Cl)nc(N2CCN(C)CC2)n1 22073600 DYIYVRAVYFCCPV-UHFFFAOYSA-N 226.711 1.190 0 40 BDAB NCCCC(=O)N1CCN(c2ccccc2)CC1 11755339 APWYPOITWOYSAX-UHFFFAOYSA-N 247.342 1.074 0 40 BDAB in-vitro COc1cccc(C(=O)C[C@@H](C)C(=O)O)c1 2539844 KZINHCSTSGEFRE-MRVPVSSYSA-N 222.240 1.989 0 40 BDAB CN(C(=O)c1ccc(Cl)nc1)C1CC1 37023715 WQOZIZPMZLIQRQ-UHFFFAOYSA-N 210.664 1.969 0 40 BDAB Cc1ccccc1-n1nnnc1SCCCN 2617506 BOJDFCRYFWLTTQ-UHFFFAOYSA-N 249.343 1.412 0 40 BDAB Cc1cc(C(=O)N[C@H]2CCN3CCCC[C@H]23)no1 46997546 BZOXAWJIVNFDHA-CMPLNLGQSA-N 249.314 1.340 0 40 BDAB COCCCNC[C@@H](O)c1ccccc1 3318511 ALXODZXLSJFYNI-GFCCVEGCSA-N 209.289 1.346 0 40 BDAB Nc1cc(-c2cccnc2)nn1-c1ccccn1 26512317 PZNDJRROSHKLEG-UHFFFAOYSA-N 237.266 1.912 0 40 BDAB CCCNC(=O)NCCCOC(C)C 60476986 FAEDNJFTPXHATJ-UHFFFAOYSA-N 202.298 1.511 0 40 BDAB COc1ccccc1[C@H](C)S(=O)(=O)CCO 83026336 LAZWNWHCGKIGIR-VIFPVBQESA-N 244.312 1.163 0 40 BDAB CC(=O)N1[C@@H](C(=O)O)CS[C@H]1c1ccco1 4218848 TUMPYVWHXLSDJY-APPZFPTMSA-N 241.268 1.327 0 40 BDAB in-vitro N[C@@H](C(=O)O)c1cc(Cl)ccc1F 39712907 LICMDDZCXQAEDE-SSDOTTSWSA-N 203.600 1.564 0 40 BDAB CC1(C)CN(C[C@@H]2CCCCO2)CCO1 65554668 QUADMDSKTPRXAD-NSHDSACASA-N 213.321 1.666 0 40 BDAB N[C@@H](c1cccc(C(=O)O)c1)C(F)(F)F 72194805 GTGDSILNVYAYQQ-ZETCQYMHSA-N 219.162 1.947 0 40 BDAB CCOc1ccccc1CN(C)C(=O)C1CNC1 91412660 HVUHXAZFGCVYDH-UHFFFAOYSA-N 248.326 1.263 0 40 BDAB C[C@H](O)[C@H]1CCCN(Cc2ccccn2)C1 91689071 FPRLPQVVPDEPBQ-RYUDHWBXSA-N 220.316 1.674 0 40 BDAB COc1ccc(NC(=O)[C@H]2C[C@H]2C)cn1 17296604 RKRNVYQFCSFNGN-APPZFPTMSA-N 206.245 1.685 0 40 BDAB COC(=O)Cc1cc(=O)c2ccccc2[nH]1 8628678 YMQKLDAPXZGWBS-UHFFFAOYSA-N 217.224 1.244 0 40 BDAB Cc1cc(C)c2c(c1)[C@H](NC(=O)C(=O)O)CCO2 83883906 RGEMKCZNVOTDFZ-SNVBAGLBSA-N 249.266 1.328 0 40 BDAB CCCC1CCC(NS(=O)(=O)N(C)C)CC1 69971687 UMAMOZPPJKJUAW-UHFFFAOYSA-N 248.392 1.741 0 40 BDAB CCCOc1cccn(C[C@@H](C)C(=O)O)c1=O 83883292 OLZRFBHAEXYPHK-SECBINFHSA-N 239.271 1.358 0 40 BDAB COC(=O)c1cc(C)c([N+](=O)[O-])cc1F 396123249 YOUBAPROZAANKV-UHFFFAOYSA-N 213.164 1.829 0 40 BDAB N[C@@H](c1ccccc1C(F)(F)F)[C@H](O)C(=O)O 8700598 YIGYZBFRVLGTOV-YUMQZZPRSA-N 249.188 1.151 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CCO2)C1 96986472 MARFMSGANKPOFT-VIFPVBQESA-N 243.303 1.147 0 40 BDAB Cc1cc(C)c(CNC[C@@H](O)CO)c(C)c1 85246034 WFQHGJXJGMJGEM-GFCCVEGCSA-N 223.316 1.055 0 40 BDAB CCCCNC(=O)N(C[C@H](C)O)C(C)C 75110026 DFBHZTPMEBNIIP-JTQLQIEISA-N 216.325 1.587 0 40 BDAB CO[C@@H]1CN[C@H](c2nc3ccccc3n2C)C1 36895867 IQGFSCUPFDVPHW-ONGXEEELSA-N 231.299 1.623 0 40 BDAB Cc1ccc(N2CCN(CCO)CC2)cc1 31659593 FJWBDCUZQKWYMJ-UHFFFAOYSA-N 220.316 1.109 0 40 BDAB CCC/C=C/C=C/[C@@H]1CC[C@H](O)[C@@H](O)[C@@H]1CO 31167784 UOYPTGKFAQWZSS-STSWJEHOSA-N 240.343 1.639 0 40 BDAB biogenic,in-vitro CCNC(=O)N1CCN(c2ccc(O)cc2)CC1 32299096 RTEZXIOZILEPTP-UHFFFAOYSA-N 249.314 1.244 0 40 BDAB O=C1CCC[C@@H]1[C@@]1(O)C(=O)Nc2ccccc21 3852190 TUJOETUOASYKPS-TVQRCGJNSA-N 231.251 1.196 0 40 BDAB biogenic NCCc1cnc(-c2cnccn2)s1 218359937 CJJYTXYRSZFYJY-UHFFFAOYSA-N 206.274 1.101 0 40 BDAB CC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 72208840 WTWMYYGYMJIJKV-BDAKNGLRSA-N 231.267 1.923 0 40 BDAB CS(=O)(=O)Nc1cc(-c2ccccc2)on1 186429710 IZPIXDIDZLOIPG-UHFFFAOYSA-N 238.268 1.713 0 40 BDAB O=C(N[C@H]1CCC[C@H]1F)c1cncc(F)c1 334214427 QFLULMSCKUFQBU-ZJUUUORDSA-N 226.226 1.841 0 40 BDAB N=C(N)c1cccc(OCc2ccccc2)n1 71186732 RGWFUZZUCLWSPH-UHFFFAOYSA-N 227.267 1.945 0 40 BDAB CCN1CCC(Cc2cc(NC)ncn2)CC1 72352114 LFZDPEUIPKBTME-UHFFFAOYSA-N 234.347 1.793 0 40 BDAB COC(=O)c1cnc(N2CCCC2)cc1C 72223467 CCSASVYCGJFHPA-UHFFFAOYSA-N 220.272 1.777 0 40 BDAB CN(C)C(=O)[C@@H]1Cc2cc(Cl)ccc2N1 217551207 QOENVUXDPBFCPJ-JTQLQIEISA-N 224.691 1.765 0 40 BDAB CN[C@@H]1CCCC[C@@H]1N(C(C)=O)C(C)C 79438178 LNXWSIFVLXPWFU-NEPJUHHUSA-N 212.337 1.774 0 40 BDAB Clc1cc(OC[C@@H]2CCCO2)ncn1 48630974 MJWYJYUMCKOVCW-ZETCQYMHSA-N 214.652 1.688 0 40 BDAB CC1(c2cc[nH]n2)CCN(C2CCOCC2)CC1 72381941 SXFIXNSXTXPQDS-UHFFFAOYSA-N 249.358 1.942 0 40 BDAB CC(C)OC(=O)Nc1cc(C(=O)O)n(C)c1 44830728 GSOFYTAEGSFHEI-UHFFFAOYSA-N 226.232 1.680 0 40 BDAB CCN(Cc1ccncc1)C[C@@H]1CCCN1 42516885 HWSDVZGNPMYQIJ-ZDUSSCGKSA-N 219.332 1.656 0 40 BDAB COC(=O)[C@H](C)CNCCCOC(C)C 47219196 GKSGEIDUNNZGAP-SNVBAGLBSA-N 217.309 1.200 0 40 BDAB CC[n+]1cccc(-c2nn3c(C)nnc3s2)c1 226774190 XDIXUUDTJSTCED-UHFFFAOYSA-N 246.319 1.469 0 40 BDAB Nc1nc(C(F)(F)F)c(CCO)s1 43464412 RVYIALGMGWDMJX-UHFFFAOYSA-N 212.196 1.279 0 40 BDAB COc1cccc(O[C@@H]2CCCNC2)n1 82458615 OZSIELSDFTXLPR-SECBINFHSA-N 208.261 1.221 0 40 BDAB C[C@H]1C[C@@H](CN)CCN1C(=O)OC(C)(C)C 84237656 QGYMPOQFLAXXFG-UWVGGRQHSA-N 228.336 1.981 0 40 BDAB O=C(O)[C@H]1CC(=O)N(Cc2ccsc2)C1 44676303 KHSAVTUDWAUDRS-QMMMGPOBSA-N 225.269 1.181 0 40 BDAB CCc1cc(N)ccc1N1C[C@H](C(=O)O)CC1=O 226314733 ZYTWMSIZNUQYIJ-SECBINFHSA-N 248.282 1.269 0 40 BDAB CN1CCC[C@@H](C(=O)N2CCc3ccccc32)C1 82321797 VDAPXHHTACNXHX-CYBMUJFWSA-N 244.338 1.918 0 40 BDAB CNC[C@H](O)c1cncc(Br)c1 83072646 LKCBATZLHZQYSD-QMMMGPOBSA-N 231.093 1.097 0 40 BDAB CN1c2c(ccc3ncccc23)N[C@@H]1N 95931662 XIUWZKRCAXXUKG-NSHDSACASA-N 200.245 1.339 0 40 BDAB O=C(CCc1ccccn1)NCCn1cccc1 96449872 IRWYQNZNASOTNE-UHFFFAOYSA-N 243.310 1.632 0 40 BDAB Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCCO1 97096154 UBNQADCJFQAIGE-SSDOTTSWSA-N 223.276 1.294 0 40 BDAB Cc1nc(Cl)c(N)c(N[C@H]2CCOC2)n1 95096561 HTSKFERVVMFEPW-LURJTMIESA-N 228.683 1.221 0 40 BDAB OCc1cn(Cc2cccc(F)c2)cn1 236507873 JEVHBZBUAVZRLA-UHFFFAOYSA-N 206.220 1.563 0 40 BDAB COC[C@H]1CN(C[C@H]2C[C@H]3C=C[C@H]2C3)CCO1 245774781 SMFVSLYBRZXQQJ-IGQOVBAYSA-N 237.343 1.546 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)[C@@]1(C)CCCNC1 602985555 LEAYJOBYTRDDGM-SKDRFNHKSA-N 228.336 1.045 0 40 BDAB CCC/C=C/C=C/C1C[C@@H](O)C(O)[C@H](O)C1 253409027 ZKLGONMUSTXSKO-KCCGTLGISA-N 226.316 1.392 0 40 BDAB biogenic,in-vitro Oc1nc([C@H]2CCCN2)nc2ccncc12 253536336 NYNVJYWMUIFUNC-SECBINFHSA-N 216.244 1.155 0 40 BDAB CCNCc1cnn(CC(F)F)c1C 256051936 LEAYWRZLJVDCOM-UHFFFAOYSA-N 203.236 1.566 0 40 BDAB c1cncc(-c2noc(C[C@@H]3CCCNC3)n2)c1 54301221 AKSBMJPLQMEEFO-JTQLQIEISA-N 244.298 1.674 0 40 BDAB Oc1nncc(-c2ccc(Cl)cc2)n1 20096023 XZZZYLZFIUFISC-UHFFFAOYSA-N 207.620 1.898 0 40 BDAB CO[C@@]1(CNC(=O)c2ccoc2)CCSC1 96097648 IBCLIOGAGIXLEL-LLVKDONJSA-N 241.312 1.532 0 40 BDAB O[C@@H]1C[C@@H](c2ccccc2)N2CCSC2=N1 96118952 ZBBGMORRLSPVBM-WDEREUQCSA-N 234.324 1.855 0 40 BDAB CC(=O)[C@H]1CCN(c2nc(C)cc(C)n2)C1 575607944 SZPYSFVEXPLWAJ-NSHDSACASA-N 219.288 1.509 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1C(=O)O 166281622 SOTPUAQTEIJGML-JGVFFNPUSA-N 245.275 1.001 0 40 BDAB N[C@@H]1CCCN(C(=O)Cc2ccccc2F)C1 41028304 YLDYVVFTSFBOGJ-LLVKDONJSA-N 236.290 1.318 0 40 BDAB COc1cc(CN[C@@H](C)[C@H]2CCCO2)ccn1 97108709 RZJIXBLIOHEUQF-CMPLNLGQSA-N 236.315 1.747 0 40 BDAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)O)c1 95451484 VCRAPMKQXWAUEU-MRVPVSSYSA-N 237.255 1.183 0 40 BDAB O=S(=O)(CC1CCCCC1)N1CCCC1 98009350 FIBIPELGBQHPPX-UHFFFAOYSA-N 231.361 1.992 0 40 BDAB COC1CN(c2nnc(C3CC3)s2)C1 618254135 FRBMVCVTTYEDAG-UHFFFAOYSA-N 211.290 1.251 0 40 BDAB O=c1ccc2c(Br)nccc2[nH]1 13731308 HBOWEWFBGYLXNY-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB in-vitro CCN(CC)C(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351983 PCZAZFDPMYGWHQ-XXFSISAASA-N 237.299 1.052 0 40 BDAB COc1ccc([C@H](C)NN)c(OC)c1OC 161802680 RTDGOBNIODRTGE-ZETCQYMHSA-N 226.276 1.237 0 40 BDAB Cn1nccc1-c1cnc([C@@H]2CCCN2)cn1 205681531 MVRYDLOOMHPBTC-VIFPVBQESA-N 229.287 1.302 0 40 BDAB Cc1cnc([C@H]2CCN(C(=O)CC3CC3)C2)[nH]1 205694834 QLFPFMAVWBWLTM-NSHDSACASA-N 233.315 1.834 0 40 BDAB Cc1cc(/C=C2/NC(=S)NC2=O)cc(C)c1O 6281064 ZNKFHRDTXWPQSH-WEVVVXLNSA-N 248.307 1.354 0 40 BDAB COc1ccc(OC)c(/C=C/NC=O)c1 1611410 DRSIAJAPNRFDKR-AATRIKPKSA-N 207.229 1.421 0 40 BDAB CC(C)[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)O 1665720 FIBISCWLRUUASW-MMQHEFTJSA-N 247.294 1.925 0 40 BDAB CCOC(=O)[C@@H](C)CN1[C@H]2CC[C@H]1CC(O)C2 238850453 BSOUISVXDGQWDD-DCAQKATOSA-N 241.331 1.173 0 40 BDAB in-vitro Cn1cccc1CN[C@H]1c2ccccc2C[C@@H]1O 95409666 NHUWSKOLNMMLEN-GJZGRUSLSA-N 242.322 1.773 0 40 BDAB Cc1ccccc1CN(C)[C@H]1CC[C@@H]1O 585298312 UAODFTRICKRGCP-STQMWFEESA-N 205.301 1.950 0 40 BDAB O=C(Nc1ccc(F)cc1)N1CCNCC1 20281258 LHZWGSJHKANENI-UHFFFAOYSA-N 223.251 1.263 0 40 BDAB in-vitro CCN1CCC[C@@H]1CNC(=O)c1ccncc1 40480795 QYHYHIKZCKMOBE-GFCCVEGCSA-N 233.315 1.296 0 40 BDAB CCCCN(C)C(=O)c1ccc(O)nn1 22968473 SNOSYYLHSARLRQ-UHFFFAOYSA-N 209.249 1.054 0 40 BDAB O=C(O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O 23068775 PDTMETFOBGFEEU-DTORHVGOSA-N 239.271 1.026 0 40 BDAB CCn1ccc(=O)n(CC2CCCCC2)c1=O 34863421 VISZELLXQUHZGS-UHFFFAOYSA-N 236.315 1.610 0 40 BDAB N[C@@H]1CN(C(=O)OCc2ccccc2)CC12CC2 107827724 HQHBNTVXZGJLAI-GFCCVEGCSA-N 246.310 1.746 0 40 BDAB COCCNC(=O)c1cc(OC)c2ccoc2c1 72240069 XFLYAZYHUYFQMW-UHFFFAOYSA-N 249.266 1.818 0 40 BDAB Cc1ccccc1CN1CCS(=O)(=O)CC1 57846238 GCVHPWKZUYOTMJ-UHFFFAOYSA-N 239.340 1.225 0 40 BDAB CCn1cc([C@@H]2CC(=O)NC2=O)c2ccccc21 2128966 BUWKQHJLKKRBPG-JTQLQIEISA-N 242.278 1.791 0 40 BDAB biogenic CCc1c(C)nn(C(=O)c2cccnc2)c1O 9926857 TWPBRGOGRCZIJP-UHFFFAOYSA-N 231.255 1.543 0 40 BDAB Cc1ccc(NC(=O)CCn2cncn2)cc1C 10815937 DAFVJMOBQOIURE-UHFFFAOYSA-N 244.298 1.924 0 40 BDAB C=CC(=O)Nc1ccc(C(=O)OC)cc1C 36334813 PRFHGDNJEDFAKC-UHFFFAOYSA-N 219.240 1.906 0 40 BDAB NC[C@@H](c1ccc(F)c(F)c1)N1CCOCC1 22219763 UPWKFLIJBSTMSC-LBPRGKRZSA-N 242.269 1.297 0 40 BDAB O=S1(=O)CCNCC[C@H]1c1ccccc1 308780113 OIYRTAWTDHEAFR-NSHDSACASA-N 225.313 1.136 0 40 BDAB Nc1nncc(-c2ccc(F)c(Cl)c2)n1 36722127 CARLIIWOEPGMMD-UHFFFAOYSA-N 224.626 1.913 0 40 BDAB in-vitro O=S(=O)(O)c1ccc(S)c2ncccc12 2566827 PQQNQBAMHUJCEV-UHFFFAOYSA-N 241.293 1.770 0 40 BDAB CCCCOC(=O)c1nc2ncccn2n1 2605223 WDURIAMRQLAEFC-UHFFFAOYSA-N 220.232 1.081 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CN1CC[C@@H](Sc2ccccc2N)C1=O 70583600 DSNLTYYRSDNQHU-SNVBAGLBSA-N 222.313 1.592 0 40 BDAB in-vitro CC(=O)N(CC(N)=O)c1cccc2ccccc12 69949513 LUPBGUYSNCTRMU-UHFFFAOYSA-N 242.278 1.678 0 40 BDAB O=C(Nc1nc2c(s1)CCC2)[C@@H]1CCCO1 8737694 RXIISOFRLGYNMD-QMMMGPOBSA-N 238.312 1.749 0 40 BDAB CCOC(=O)CC(=O)NCCc1ccccc1 9784105 FSIFTSQALWBPQH-UHFFFAOYSA-N 235.283 1.299 0 40 BDAB Cc1nonc1NC(=O)[C@H]1CCCS1 74727345 DEHXUWNFIJFBTN-ZCFIWIBFSA-N 213.262 1.212 0 40 BDAB COc1ccnc(NC(=O)c2cc(C)nn2C)c1 89984383 VVQBDGIWAOZSGZ-UHFFFAOYSA-N 246.270 1.384 0 40 BDAB Nc1ccc(-n2cc(C(=O)O)cn2)c(F)c1 309123969 JERWIHWOEXVDEY-UHFFFAOYSA-N 221.191 1.292 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1cccc(C)c1 67173364 IRQBRAFXEUYDDN-NEPJUHHUSA-N 219.284 1.471 0 40 BDAB C[C@@H]1CCCN(CCNC2=NCCCCN2)C1 521396911 CWBHGGLGUBHORA-GFCCVEGCSA-N 238.379 1.047 0 40 BDAB O=C(O)CCn1ncc(Cl)c1C(F)F 408716010 HXESUAFNTUTDSZ-UHFFFAOYSA-N 224.594 1.949 0 40 BDAB CC[C@@H]1C[C@@H](C)CN1C(=O)[C@@H]1CSC(=O)N1 78966810 MBCRBDMTHNKGAA-HLTSFMKQSA-N 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CN1CCc2[nH]c(=O)c(Br)cc2C1 96510599 ZUOFDGLQBZOEGL-UHFFFAOYSA-N 243.104 1.125 0 40 BDAB CN1C(=O)CCC[C@@]12CCCN(CC1CC1)C2 96049979 MMCGWSQUHXESLZ-AWEZNQCLSA-N 236.359 1.873 0 40 BDAB COC(C)(C)C(=O)N1CCc2cnccc21 96008885 NUUTXPFSPORHCO-UHFFFAOYSA-N 220.272 1.396 0 40 BDAB CN1CCC[C@H]1c1cnc(-c2cc[nH]n2)cn1 257339685 ZCTMWUYKCAQGHP-LBPRGKRZSA-N 229.287 1.633 0 40 BDAB Cn1cc(SCC2(C(=O)O)CCC2)cn1 256049809 BNELJOWWWFDILC-UHFFFAOYSA-N 226.301 1.767 0 40 BDAB CCn1nc(C(=O)O)cc1OC(F)F 256050651 FZTKTYXUXISZCW-UHFFFAOYSA-N 206.148 1.203 0 40 BDAB CO[C@H]1CCOC2(C1)CN(C(=O)C(C)C)C2 585093708 YVYSUNLCDXEBBN-JTQLQIEISA-N 227.304 1.049 0 40 BDAB Cc1nc2c(c(NC3CCOCC3)n1)CCC2 1153743576 SEZSSBLNXWKRGQ-UHFFFAOYSA-N 233.315 1.865 0 40 BDAB C[C@@H](CC(N)=O)NCCc1ccccc1F 75568158 VSVLASWFAJHTQU-VIFPVBQESA-N 224.279 1.222 0 40 BDAB C[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CC(=O)O 95970360 SZKJSCXJBNZRNA-WDEREUQCSA-N 249.310 1.845 0 40 BDAB N=C(N)SCCOc1ccccc1F 7715579 BACQGCQHVXKDHK-UHFFFAOYSA-N 214.265 1.831 0 40 BDAB CCCC[C@H](CC)C(=O)NC[C@@H](C)O 1693458 BFYAMTOQFROPDF-ZJUUUORDSA-N 201.310 1.700 0 40 BDAB CCOc1ccc(-n2cnnc2S)cc1 16970493 VJSQSRLDBJSHHJ-UHFFFAOYSA-N 221.285 1.955 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H](CO)CCC12CC2 498035700 BOROURRIAVDNJU-SECBINFHSA-N 227.304 1.911 0 40 BDAB CN(C)C(=S)Oc1ccc(C(=O)O)cc1 5064767 XVVSVXHDBQEIIN-UHFFFAOYSA-N 225.269 1.610 0 40 BDAB CCOC(=O)[C@@H](C#N)C(=O)Nc1ccccc1 5717218 LHPBDXVFSIOXGM-JTQLQIEISA-N 232.239 1.328 0 40 BDAB CC(=O)O[C@@H](Cc1ccccc1)C(=O)O 14504687 VLUWDAHVYCOUSR-JTQLQIEISA-N 208.213 1.245 0 40 BDAB CN(CC(F)F)C(=O)NO[C@@H]1CCCCO1 166881288 XOAIAKIFPXDEPT-MRVPVSSYSA-N 238.234 1.351 0 40 BDAB Cc1nc(N(C)C)cc([C@@]2(C)CCCNC2)n1 205705761 ZEUCCMWPHFWZII-ZDUSSCGKSA-N 234.347 1.492 0 40 BDAB CN1CCN(c2cc(O)ccc2Cl)CC1 34549786 RDWCODLWDARAGP-UHFFFAOYSA-N 226.707 1.797 0 40 BDAB in-vitro O=C1NCCCC[C@H]1Sc1nncs1 11676290 WOHLAGIZCLXWTJ-ZCFIWIBFSA-N 229.330 1.299 0 40 BDAB CNC(=O)CNC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 25268048 YPSKBGCBIYNBOW-GXSJLCMTSA-N 238.331 1.087 0 40 BDAB Cn1ccnc1C(=O)c1ccc(F)cc1 15981534 CBFYGNHBKAVZQJ-UHFFFAOYSA-N 204.204 1.790 0 40 BDAB CC(=O)/N=c1/sc2cc(F)ccc2n1C 100843336 KYSUIZJRROHKHI-ZRDIBKRKSA-N 224.260 1.826 0 40 BDAB CC(C)(C)NC[C@@H](O)c1ccc(O)c(C=O)c1 44699357 RNGYKBNYRUYCIV-GFCCVEGCSA-N 237.299 1.626 0 40 BDAB in-vitro O=C(NC1CCOCC1)c1ccc(Cl)nn1 37485595 PUFYZQMAIRMYHB-UHFFFAOYSA-N 241.678 1.039 0 40 BDAB in-vitro COC(=O)[C@H]1O[C@H]1c1ccc(OC)cc1 120411 CVZUMGUZDAWOGA-UWVGGRQHSA-N 208.213 1.308 0 40 BDAB O=C(NC(C1CC1)C1CC1)c1ccc[nH]1 32904235 PSXCQXLELKPDHH-UHFFFAOYSA-N 204.273 1.933 0 40 BDAB Cc1cnc(C(=O)N2CCC(C)CC2)cn1 33028274 QNLZZDPTACJHCF-UHFFFAOYSA-N 219.288 1.657 0 40 BDAB COc1ccccc1CNC[C@@H]1CCCO1 576465 UTJJRYCDUQTLRM-LBPRGKRZSA-N 221.300 1.964 0 40 BDAB in-vitro COc1cccc(CN2CC[C@H](N)C2)c1 22942129 YFXLADVUIYRKLL-NSHDSACASA-N 206.289 1.228 0 40 BDAB COc1cc(C)c(OC)c(C)c1CC1=NCCN1 1327 IVSWFCVHTWYKEM-UHFFFAOYSA-N 248.326 1.865 0 40 BDAB in-man CCOC(=O)[C@H]1C(=O)N[C@@H](C)[C@@H]1c1ccccc1 509891 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in-vitro Cc1ccc(C(=O)Nc2nonc2N)cc1 20136158 NVHFJJSEEOTYQL-UHFFFAOYSA-N 218.216 1.213 0 40 BDAB Cc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1 49060290 JUWWHJJKJBDESC-JTQLQIEISA-N 243.266 1.899 0 40 BDAB CC(C)NC(=O)N(C)Cc1cccc(C(N)=O)c1 49338797 FEVJTGUCNKCHNO-UHFFFAOYSA-N 249.314 1.335 0 40 BDAB CC(C)CN(C)Cc1nc(O)c2cnn(C)c2n1 49442768 XMSJOPDSPHRECI-UHFFFAOYSA-N 249.318 1.157 0 40 BDAB Cc1noc([C@@H](C)NC(=O)C2CCC2)n1 64316175 OZVAHRISBYYJPB-ZCFIWIBFSA-N 209.249 1.355 0 40 BDAB Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1 9252928 GXJPUFRPNMFUGM-UHFFFAOYSA-N 231.255 1.200 0 40 BDAB CC(=O)NC(=S)Nc1cccc(C(=O)O)c1 6562852 BCMVSJJHUCOPJR-UHFFFAOYSA-N 238.268 1.218 0 40 BDAB CN(C)CCCCOc1ccc(C(=O)O)cn1 67801550 UUOVEIBQOINSBX-UHFFFAOYSA-N 238.287 1.500 0 40 BDAB Cc1ccc(-c2nnn([C@@H]3CCOC3=O)n2)cc1 7779085 HMWQLXWRJRPTAP-SNVBAGLBSA-N 244.254 1.137 0 40 BDAB CO[C@@H]1c2ccccc2C(=O)N1C[C@H]1CCCO1 9553954 QAVVPOAUUGGEFP-QMTHXVAHSA-N 247.294 1.966 0 40 BDAB O=C(CCc1ccccc1)NCCCO 16478918 GKIDTIBTQBJOFQ-UHFFFAOYSA-N 207.273 1.118 0 40 BDAB Cc1nn(C)c(Br)c1C(=O)O 82367876 PTWGWRNOGQENEI-UHFFFAOYSA-N 219.038 1.189 0 40 BDAB in-vitro C[C@@H]1CCC[C@@H](Nc2ccc3nnnn3n2)[C@@H]1C 8987475 RTIFOCVVZLHCAR-OPRDCNLKSA-N 246.318 1.756 0 40 BDAB COC[C@@H](C)Nc1cccc(-c2nc[nH]n2)c1 95991623 XOAONERAAVRDQK-SECBINFHSA-N 232.287 1.919 0 40 BDAB CN(C)C[C@@H]1CN(CC2CCCC2)CCO1 75133132 MUHVJCIWALFETQ-CYBMUJFWSA-N 226.364 1.439 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)c1cnn(C)c1 32907080 CCBDTEPKXKETTH-MRVPVSSYSA-N 207.277 1.291 0 40 BDAB Cn1nc(N)cc1COC1C[C@H]2C=CC=C[C@@H]2C1 408715994 HSHLJJWCCNDLLJ-GHMZBOCLSA-N 245.326 2.040 0 40 BDAB CC1(C)C[C@@H](O)c2c(cccc2C(=O)O)O1 38867736 YEFMXAXWEWYHNI-MRVPVSSYSA-N 222.240 1.979 0 40 BDAB in-vitro O=C1CCNC(=O)N1c1ccc(Cl)cc1 36756160 DXMYOZMLGXFPAR-UHFFFAOYSA-N 224.647 1.786 0 40 BDAB in-vitro c1cc(CN2CC[C@@H](c3cc[nH]n3)C2)ccn1 72187722 AYDGUHQZRVTPBJ-GFCCVEGCSA-N 228.299 1.794 0 40 BDAB COCn1c(-c2ccccc2C)noc1=O 79072822 ICVYBMYMMGSIRN-UHFFFAOYSA-N 220.228 1.416 0 40 BDAB O=c1nc(-c2cccc3ncccc23)cc[nH]1 72207325 KGXXFLVGBZRSRK-UHFFFAOYSA-N 223.235 1.985 0 40 BDAB C[C@H](OC(C)(C)C)[C@@H]1CN2CCC[C@@H]2CN1 72233379 MOQSXZMCEOQADU-TUAOUCFPSA-N 226.364 1.626 0 40 BDAB Nc1nc2cc(C(F)(F)F)ccc2n1CCO 75947289 QXSYHTCASCHGIY-UHFFFAOYSA-N 245.204 1.630 0 40 BDAB C[C@@]1(C(=O)O)Cc2ccc(F)cc2C(=O)O1 125316382 HULZBQUVVYJDKW-NSHDSACASA-N 224.187 1.382 0 40 BDAB CC(C)C(=O)Oc1cccc(C(=O)O)c1 36075280 BKDPYUJXGBRRNE-UHFFFAOYSA-N 208.213 1.946 0 40 BDAB Cc1cc2nc(N)cn2cc1Br 77254369 UETPUFWPKIBKET-UHFFFAOYSA-N 226.077 1.987 0 40 BDAB COCCNCc1cn(C(C)C)nc1C 70631444 ZQZHGBQZEBFVGN-UHFFFAOYSA-N 211.309 1.508 0 40 BDAB O=C(N[C@@H]1CCc2ccccc21)[C@H]1CCCO1 40477378 FOWZTXHLBPXUBI-CHWSQXEVSA-N 231.295 1.969 0 40 BDAB O=C1C[C@H](C(F)(F)F)Cc2[nH]c(=O)ccc21 85399298 XRTSWUVHDPBKHB-RXMQYKEDSA-N 231.173 1.682 0 40 BDAB CC(=O)Cn1nc(-c2cccs2)ccc1=O 44919920 GHQXYQPQZRFTJH-UHFFFAOYSA-N 234.280 1.561 0 40 BDAB COC(=O)c1ccc(CO[C@@H]2CCCNC2)cc1 42782950 KLLRNEGJRXEXSY-CYBMUJFWSA-N 249.310 1.742 0 40 BDAB CC[C@@H](C)[C@@H](C(=O)O)n1cccc1C=O 40488295 ZRGWPEFIQVEQTO-SCZZXKLOSA-N 209.245 1.972 0 40 BDAB CSc1ncc2c(n1)CC[C@H](C(=O)O)C2 84249259 NOWLDVQDBQMKND-LURJTMIESA-N 224.285 1.388 0 40 BDAB CCC[C@@H](C)N1CCS(=O)(=O)C[C@H](C)C1 192849489 DCDNZGDUOVHCKT-GHMZBOCLSA-N 233.377 1.542 0 40 BDAB COc1cc(F)ccc1C(=O)N(C)OC 199562421 GYYUIXIYLRDCKI-UHFFFAOYSA-N 213.208 1.468 0 40 BDAB Nc1cc(Cl)ccc1-c1nc(O)cc(=O)[nH]1 82548996 YGXCRMRROWYABS-UHFFFAOYSA-N 237.646 1.378 0 40 BDAB COC(=O)c1ccc(O)c(-c2ccn[nH]2)c1 85390094 VMNCROLARNAOGN-UHFFFAOYSA-N 218.212 1.569 0 40 BDAB COc1cccc([C@]2(C)NC(=S)N(C)N2)c1 225345617 FUCSSBVSKDFISH-LLVKDONJSA-N 237.328 1.192 0 40 BDAB CC(=O)Nc1cccc(Cn2nc(C)nc2C)c1 89718027 RISMHANNJCVAMN-UHFFFAOYSA-N 244.298 1.902 0 40 BDAB C[C@@H](O)[C@@H](C)SCC(=O)Nc1cccnc1 96430295 PPDIRPKGTACJHP-RKDXNWHRSA-N 240.328 1.523 0 40 BDAB CCOC(=O)c1cc(C(F)(F)F)on1 95762417 BTSIAEREMKEHPF-UHFFFAOYSA-N 209.123 1.870 0 40 BDAB O=C1C[C@@H](c2nc(-c3cccc(F)c3)no2)CN1 96530773 UYIMMUNNPADAPL-MRVPVSSYSA-N 247.229 1.479 0 40 BDAB CC(=O)N1Cc2ccccc2C2(CCNCC2)C1 96157331 ROWMFWZREGHVKG-UHFFFAOYSA-N 244.338 1.670 0 40 BDAB O=C(Cn1ccc(=O)c2sccc21)NC1CC1 95961272 SWRUHXNLFJXTPQ-UHFFFAOYSA-N 248.307 1.342 0 40 BDAB COC[C@@H](C)OC(=O)c1scnc1C 96442119 IWHBJEYDAPLFFY-ZCFIWIBFSA-N 215.274 1.643 0 40 BDAB O[C@H]1CC[C@H](Nc2cc(NC3CC3)ncn2)CC1 242548469 LMLCZFZNGVNUFS-XYPYZODXSA-N 248.330 1.766 0 40 BDAB CCOC(=O)[C@@]12CC[C@@](C)([C@@H](O)[C@H]1O)C2(C)C 242543356 JXVPXLUKVOOAKQ-GAQJKIJGSA-N 242.315 1.098 0 40 BDAB CCC(=O)N1CCC[C@]1(C)c1nc(C)no1 257249972 JKLUXROSOYNMPI-LLVKDONJSA-N 223.276 1.626 0 40 BDAB O=C(Nc1nccs1)[C@H]1CCc2[nH]ncc2C1 270162163 UNBGNQLLZCQSML-ZETCQYMHSA-N 248.311 1.610 0 40 BDAB Cc1cnccc1CCN[C@H](C)Cn1cncn1 585141989 KRTOMNOCZGMCBB-GFCCVEGCSA-N 245.330 1.202 0 40 BDAB CC(C)CNC(=O)c1nn(CC(F)F)cc1N 685936452 YBJLBSNMLAGKIW-UHFFFAOYSA-N 246.261 1.116 0 40 BDAB COc1ncccc1CNC(=O)[C@@H]1C[C@@H]1C 30307542 PXYPYRDXLXBYJE-WCBMZHEXSA-N 220.272 1.362 0 40 BDAB O[C@]12CCN(Cc3ccccc3)C[C@H]1C2 71790441 YGOKBUFLKQDCDE-OLZOCXBDSA-N 203.285 1.643 0 40 BDAB CCN(C)C[C@H]1CCN(C(=O)NC2CC2)C1 72304816 PPDISSDDXBCSBR-SNVBAGLBSA-N 225.336 1.132 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CN1CC[C@H](C(N)=O)C1 97104750 AKFNKWQXZYQMNV-RWMBFGLXSA-N 236.359 1.786 0 40 BDAB CC(C)N(CCO)[C@@H](C)c1nc(C2CC2)no1 89869586 PLJHLSMZAOQGQR-VIFPVBQESA-N 239.319 1.711 0 40 BDAB CCNC(=O)N1CC[C@H](OCCC(C)C)C1 96459122 WVJCYCYSNCNDLL-NSHDSACASA-N 228.336 1.853 0 40 BDAB CC(C)(C)OC(=O)NC[C@@]12CCC[C@H]1CNC2 202587808 HQFTTWPKAOKSRO-GWCFXTLKSA-N 240.347 1.901 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CNCC12CC2 114549487 RFPGLKQZFNBZQW-SECBINFHSA-N 226.320 1.605 0 40 BDAB CCc1ccc(NC(=O)C(=O)NCC(C)C)cc1 5184193 MMWXPPGKLPQUGL-UHFFFAOYSA-N 248.326 1.960 0 40 BDAB CC(=O)N[C@H](C)C(=O)N[C@@H]1CCc2ccccc21 12888062 UMLNSXBLNMTHAV-NOZJJQNGSA-N 246.310 1.315 0 40 BDAB C1CN[C@H]2[C@@H](C1)[C@@H]1CCCCN1[C@H]1CCCCN21 19323857 BJPDKJGEOOTNHF-BYNSBNAKSA-N 249.402 1.992 0 40 BDAB O=C(N[C@@H]1CCCNC1)c1cccc(F)c1 19399104 UALBMCQJCQSKIR-LLVKDONJSA-N 222.263 1.308 0 40 BDAB C/C=C/[C@H](C)C1(CC)C(=O)NC(=S)NC1=O 5599461 BSECGQHCZYTZFU-KNIZRNDPSA-N 240.328 1.126 0 40 BDAB O=C1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@@H]12 245283737 ONLMMKWZAHZSBP-ZIKPHMEBSA-N 239.112 1.851 0 40 BDAB Cc1nc(=O)cc([C@H](N)Cc2ccccc2)[nH]1 19285186 LCXBBGQXJMYBLG-LLVKDONJSA-N 229.283 1.321 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(F)cc1 2652272 CHWXQKQYQKGXGA-UHFFFAOYSA-N 224.235 1.290 0 40 BDAB Cc1cc(C)cc(-n2ccnc(N)c2=O)c1 21729953 WCUSACRKFBZABN-UHFFFAOYSA-N 215.256 1.432 0 40 BDAB Cc1cc(C(=O)NCC(F)(F)F)nn1C 77527869 NCMMDCJDUKOTQX-UHFFFAOYSA-N 221.182 1.021 0 40 BDAB CCCc1nn2c(=O)cc(C)nc2s1 96136985 JLVRMIXQBBKTMS-UHFFFAOYSA-N 209.274 1.412 0 40 BDAB CN(c1ccc(F)cn1)[C@H]1COC[C@H]1F 585297529 GDOMTEZOGONIND-BDAKNGLRSA-N 214.215 1.394 0 40 BDAB O=C(N[C@H]1CC[C@H]1O)c1cc2ccccn2c1 585298524 WRLUIHPPMDHOFZ-NWDGAFQWSA-N 230.267 1.192 0 40 BDAB Cc1cc(=O)[nH]c2cc(=O)n(-c3ccccc3)n12 100416594 BQODEIQMCRRSPR-UHFFFAOYSA-N 241.250 1.087 0 40 BDAB O=C(O)c1cccc(NC[C@@H]2CCCO2)n1 51042249 ZOTYUVDWEPRIFK-QMMMGPOBSA-N 222.244 1.371 0 40 BDAB CCc1nc2ccccc2n(CC)c1=O 545605 SLYUSZRGTBDUIA-UHFFFAOYSA-N 202.257 1.979 0 40 BDAB CC(C)OC(=O)Cn1cnc2ccccc2c1=O 177479 ZPRYALCCIYWLFV-UHFFFAOYSA-N 246.266 1.348 0 40 BDAB COc1cccc(CNCc2cc[nH]n2)c1 37680424 BUHWMVKXGBGJFC-UHFFFAOYSA-N 217.272 1.708 0 40 BDAB CC[C@@](C)(O)CCN1C(=O)c2ccccc2C1=O 1689101 XNHBKGPGJFPRDX-CQSZACIVSA-N 247.294 1.834 0 40 BDAB C[C@H](O)[C@H](C)SCC(=O)NCc1ccco1 79069007 MVPRSGFZXTUAJH-IUCAKERBSA-N 243.328 1.398 0 40 BDAB Cc1nccn1-c1nc(Cl)ncc1F 3111972 JSZZNCCMRURFCA-UHFFFAOYSA-N 212.615 1.763 0 40 BDAB CCCCCC[C@@H]1C[C@@H](CO)OC1=O 4025572 IZAZUIQFHDAJRX-ZJUUUORDSA-N 200.278 1.881 0 40 BDAB biogenic Cn1cc([C@H](N)C(=O)O)c2ccccc21 4202347 BQGLTWZZGBBPGT-JTQLQIEISA-N 204.229 1.263 0 40 BDAB CC[C@H](NC(=O)c1ccc(C)s1)C(=O)O 35096097 ZLNPYDKTDMGDOY-ZETCQYMHSA-N 227.285 1.650 0 40 BDAB COc1ccccc1-c1ccc(=O)[nH]n1 26420353 PCAXLMOUJSXNST-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB O=C(CCN1CCOCC1)c1ccco1 22612120 WSQPDSOPVVEASR-UHFFFAOYSA-N 209.245 1.185 0 40 BDAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(-n2cnnn2)cc1 12591988 OZHXACCJBMXCQG-KCJUWKMLSA-N 243.270 1.257 0 40 BDAB COc1ccc([C@H]2CCC(=O)NC2=O)cc1 57939546 UTEUBBDWRDGRCU-SNVBAGLBSA-N 219.240 1.215 0 40 BDAB Cn1ccc(C(=O)NC(C2CC2)C2CC2)cc1=O 44612623 GUMRILBSEZTWQH-UHFFFAOYSA-N 246.310 1.304 0 40 BDAB CCO[C@H](C)C(=O)NCc1ccncc1 58160978 SLCAEOBRFUBFAJ-SECBINFHSA-N 208.261 1.123 0 40 BDAB C[C@H](Cn1cccn1)NC(=O)NCc1ccco1 44917405 UZAKUMVBQNFLLF-SNVBAGLBSA-N 248.286 1.364 0 40 BDAB COC(=O)N1CCN(CC(C)(C)C)CC1 36125555 KZVRIXYRLOYDCN-UHFFFAOYSA-N 214.309 1.417 0 40 BDAB CC(=O)N1C[C@@]2(C)[C@H]3CC[C@]2(C)[C@]1(C(=O)O)C3 103572299 NSPMPDHJHHKHFR-XYJRDEOASA-N 237.299 1.498 0 40 BDAB CN(C)c1cc(C(=O)Nc2nncs2)ccn1 36391555 BXORFSYGSXIXDV-UHFFFAOYSA-N 249.299 1.251 0 40 BDAB C[C@H]1OCC[C@H]1[S@@](=O)Cc1nccs1 179099405 FXNXMKZSDDTYLF-WGZSSWNPSA-N 231.342 1.569 0 40 BDAB CC(C)CNc1cccc(-n2cnnn2)c1 36958119 FRRQSMTVSJSYPC-UHFFFAOYSA-N 217.276 1.730 0 40 BDAB O=C(CN1CCCC1)Nc1nccs1 3200286 FEPSQTDIFKWZCG-UHFFFAOYSA-N 211.290 1.177 0 40 BDAB C[C@H]1C[C@@H](NCCc2ccccn2)[C@H](C)CN1C 36907788 LXSCDXAHRNDHAW-VNHYZAJKSA-N 247.386 1.942 0 40 BDAB OCCNc1cc(-c2ccccc2)ncn1 2611563 AOSCTBZLZMIGTC-UHFFFAOYSA-N 215.256 1.548 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCN[C@@H](C)C2)c1 88058977 AVUAMDISNJCGIG-JTQLQIEISA-N 236.290 1.568 0 40 BDAB CCOc1ccccc1CN1CCN[C@@H](C)C1 88058731 YHAJOCNYYYZFTC-LBPRGKRZSA-N 234.343 1.879 0 40 BDAB in-vitro COCCC(=O)N1[C@@H]2CC[C@@H]1c1cccnc1C2 100228690 DCVQTBJWSSXJSS-ZWNOBZJWSA-N 246.310 1.706 0 40 BDAB c1cncc(-c2noc([C@H]3CCNC3)n2)c1 62119519 URJSSYVXMNJDTO-VIFPVBQESA-N 216.244 1.209 0 40 BDAB CCc1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1 67173300 IGZPTBQXMCKODY-RYUDHWBXSA-N 219.284 1.637 0 40 BDAB CNS(=O)(=O)c1ccc(C(C)C)cc1 13948954 IZCYWSZUJCUGPB-UHFFFAOYSA-N 213.302 1.718 0 40 BDAB Cc1ccccc1Cc1n[nH]c(=S)n1N 6557066 LVLWXSWNAZAJNA-UHFFFAOYSA-N 220.301 1.554 0 40 BDAB O[C@H](CCN1CCOCC1)c1ccccc1 19848709 DHICSGDXKJEROZ-CYBMUJFWSA-N 221.300 1.442 0 40 BDAB CCOc1cccnc1NC(=O)C1CC1 96557449 YIVWXFIZJOIGDB-UHFFFAOYSA-N 206.245 1.829 0 40 BDAB CN(Cc1ccco1)[C@H](C(N)=O)c1ccccc1 96795031 OOXRZNOZAXXDQF-ZDUSSCGKSA-N 244.294 1.938 0 40 BDAB C[C@@H]1CCCN(c2nccn3cnnc23)C1 72289765 YYFIALOUUYBVAJ-SECBINFHSA-N 217.276 1.361 0 40 BDAB Cc1nnc2ccc(N[C@@H](CO)CC(C)C)nn12 84297151 XHPYWJSJIJANSQ-SNVBAGLBSA-N 249.318 1.252 0 40 BDAB C[C@@H]1C[C@@H]1COC(=O)c1ccc2nnn(C)c2c1 97112963 UENGACHRHQMXDF-PSASIEDQSA-N 245.282 1.781 0 40 BDAB CN1CCC[C@@]1(CCCc1ccccn1)C(=O)O 72343765 QZQZLYTZLQHUHD-AWEZNQCLSA-N 248.326 1.953 0 40 BDAB CC(C)[C@H](C(N)=O)n1cc(Cl)cn1 72336336 VMZPAWSIVRCOSX-SSDOTTSWSA-N 201.657 1.219 0 40 BDAB CCc1ccc(-n2cc(C(=O)O)nn2)cc1 20216570 KNNPSTTVCDMPRR-UHFFFAOYSA-N 217.228 1.528 0 40 BDAB Fc1ccc(F)c(CN2CCCNCC2)c1 38087047 KBYVUXJQWYIMDG-UHFFFAOYSA-N 226.270 1.760 0 40 BDAB O=C(N[C@@H]1CCC[C@H]1O)OCc1ccccc1 36439528 NPXGDPYTWXXJKU-VXGBXAGGSA-N 235.283 1.826 0 40 BDAB Cc1cc(N2CCC[C@@H](C)[C@@H]2CO)nc(C)n1 521398607 UCGPWIILJIHEJW-SKDRFNHKSA-N 235.331 1.691 0 40 BDAB Cc1cc(N2CCC[C@H](C)[C@H]2CO)nc(C)n1 521398606 UCGPWIILJIHEJW-JOYOIKCWSA-N 235.331 1.691 0 40 BDAB Cc1nc(-c2cccnc2)cc([C@@H]2CCNC2)n1 72386808 QQDDPCRBETWWEY-GFCCVEGCSA-N 240.310 1.924 0 40 BDAB Cc1cc(N2CCC[C@@H]2c2noc(C)n2)ncn1 72357280 IEGKPJKJTQFECI-SNVBAGLBSA-N 245.286 1.818 0 40 BDAB CCOC(=O)[C@H](C)N1C(=O)COc2ccccc21 71405442 AQGBRBQIBKNJBS-VIFPVBQESA-N 249.266 1.364 0 40 BDAB O=C(Nc1ccccc1)[C@@H](O)C(F)(F)F 34519267 AIWAGMKUQLZLFD-SSDOTTSWSA-N 219.162 1.548 0 40 BDAB C1CNC[C@@H](COC[C@@H]2CCCNC2)C1 72233180 YROWJYRDJMZVJW-TXEJJXNPSA-N 212.337 1.002 0 40 BDAB COC(=O)/C=C(\C(=O)OC)N(C(C)C)C(C)C 36632779 UPMRYRTWGLQIMR-JXMROGBWSA-N 243.303 1.335 0 40 BDAB Cc1nc(O)c(Br)c(Cl)n1 32911341 DKYJKLCIGBWGMF-UHFFFAOYSA-N 223.457 1.907 0 40 BDAB Cc1nc2cc3nc(N)n(C)c3cc2nc1C 77319915 GLLXPOZOEKDRLU-UHFFFAOYSA-N 227.271 1.716 0 40 BDAB in-vitro COCCNc1ccc(C[C@H]2CCCNC2)cn1 72386644 HOPGJQRVJIPUPS-GFCCVEGCSA-N 249.358 1.682 0 40 BDAB NC(=S)NCc1ccc(Br)cc1 42240305 QGVQYFXSPFPZCX-UHFFFAOYSA-N 245.145 1.782 0 40 BDAB OC[C@@H]1C[C@@H](C(F)(F)F)C[C@@H]2OCC[C@@H]21 225761250 FLLKXDODFITCKO-KDXUFGMBSA-N 224.222 1.972 0 40 BDAB COc1cc(NC(=S)NCC(C)C)ncn1 225181366 DWJUFRANHJCQGB-UHFFFAOYSA-N 240.332 1.428 0 40 BDAB COC(=O)[C@H]1CC(=O)N(c2cc(N)ccc2C)C1 45953544 UODQLZGZHUPTDR-VIFPVBQESA-N 248.282 1.103 0 40 BDAB CC(C)C[C@H](CO)NC(=O)c1cccn1C 40780943 XCIIJGPCIZEZTG-SNVBAGLBSA-N 224.304 1.162 0 40 BDAB COC(=O)Cn1cnc(-c2ccccc2C)n1 85385465 OREMXUWDNBVGNW-UHFFFAOYSA-N 231.255 1.427 0 40 BDAB C[C@@H]1CO[C@H]2C[C@@H](C(F)(F)F)C[C@@H](N)[C@@H]12 225763398 UFRGULWDRREEHF-QKCLAQEOSA-N 223.238 1.937 0 40 BDAB COc1cc(N[Si](C)(C)C)nc(OC)n1 195780000 VBTACKRXDCCRJA-UHFFFAOYSA-N 227.340 1.741 0 40 BDAB O=C(O)[C@H]1CCNC[C@@H]1C1CCCCC1 82953700 RMYNXWGIAILSQP-WDEREUQCSA-N 211.305 1.877 0 40 BDAB COCCC(=O)N1C[C@H]2CCC[C@@]2(COC)C1 96109148 BXQLSZAGTMGZRU-YPMHNXCESA-N 241.331 1.298 0 40 BDAB O=C(O)c1cc(C(F)(F)F)cc(O)n1 95766024 CBLNTLHIERBSTB-UHFFFAOYSA-N 207.107 1.504 0 40 BDAB Cc1ccc([C@H](N)c2nc(C)n(C)n2)cc1 95534206 IVPTWYKUTUJRCF-NSHDSACASA-N 216.288 1.480 0 40 BDAB C[C@H]1C[C@@H](NCC[S@](C)=O)CC[C@H]1C 97146610 HLOOXACEJIAOHT-YAMSLAJTSA-N 217.378 1.779 0 40 BDAB O=C(O)c1cnccc1OCC1CCC1 98214120 WOQZIHPBIIXLLJ-UHFFFAOYSA-N 207.229 1.959 0 40 BDAB C[C@H]1CCc2nn3cc[nH]c(=O)c3c2C1 96516331 PEBKSQWNGGYTHX-ZETCQYMHSA-N 203.245 1.147 0 40 BDAB CCn1nc(C)c(CN(C)CCCCN)c1C 96523777 GAZJVEBRWFJYJB-UHFFFAOYSA-N 238.379 1.691 0 40 BDAB FC(F)n1nccc1CNC[C@H]1CCCO1 256054246 VOZHFPGMVZFDKA-SECBINFHSA-N 231.246 1.547 0 40 BDAB O=C1N(Cc2cccnc2)CCC12CCNCC2 259220202 OLBUUJNDYOEPRX-UHFFFAOYSA-N 245.326 1.184 0 40 BDAB CCn1cc(-c2noc([C@H]3CCCCN3)n2)cn1 575410736 DHPBELKKNBRUJI-SNVBAGLBSA-N 247.302 1.768 0 40 BDAB CCN(CCO)C(=O)Nc1cccnc1Cl 49209529 XQCBBUYTJCARRF-UHFFFAOYSA-N 243.694 1.581 0 40 BDAB Cc1cccc(OCCNCCn2cccn2)c1 42896462 ALYIRZCFNBUKGD-UHFFFAOYSA-N 245.326 1.860 0 40 BDAB C[C@@H]1CCCN(C(=O)NCCCF)C1 91086447 KYDFWGIGXHZSQM-SECBINFHSA-N 202.273 1.788 0 40 BDAB CNC(=S)NCCSC(F)(F)F 96998839 BLXWYCISIZUVBD-UHFFFAOYSA-N 218.269 1.333 0 40 BDAB C[S@](=N)(=O)CCOCc1ccccc1 215486959 HSFIOAZZWNYPJD-AWEZNQCLSA-N 213.302 1.880 0 40 BDAB C[C@@H]1CNC[C@@H]1N(C)C(=O)OC(C)(C)C 117084278 KTHLZMRSSMOXEI-BDAKNGLRSA-N 214.309 1.461 0 40 BDAB CCN(CC)C(=S)S[C@@H]1CCOC1=O 5715091 QRNKTZOIYLXHRS-SSDOTTSWSA-N 233.358 1.662 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1C[C@H]2C(=O)O 258336225 SUXGWDQNDLINIH-HLTSFMKQSA-N 241.287 1.717 0 40 BDAB COc1cc(OC)c(C(=O)O)cc1C(=O)O 34330397 SSKJKUWEVZTCMC-UHFFFAOYSA-N 226.184 1.100 0 40 BDAB in-vitro CC(=O)c1nn(-c2ccccc2)c(=N)s1 5292407 LEOPJQAUXOELTN-UHFFFAOYSA-N 219.269 1.616 0 40 BDAB Cc1cc(=O)c2c(N(C)C)cccc2[nH]1 5386673 PCHPEEPBLQCKDV-UHFFFAOYSA-N 202.257 1.903 0 40 BDAB CCSc1nc2nc(C)c(CC)c(O)n2n1 18240878 OHARIQSUTHFMLZ-UHFFFAOYSA-N 238.316 1.813 0 40 BDAB Cc1cc2c(cc3c(=O)[nH]nc(C)n32)o1 19125958 SJWYBZSNSCANKQ-UHFFFAOYSA-N 203.201 1.386 0 40 BDAB Cc1cc(S(N)(=O)=O)c(F)cc1Cl 207804982 OVCIFPGKTSSQLH-UHFFFAOYSA-N 223.656 1.435 0 40 BDAB COC(=O)c1cn(C)c2nc(Cl)ncc12 261021746 APVWLMKIZABPBW-UHFFFAOYSA-N 225.635 1.408 0 40 BDAB N[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O 53157820 PLGPCDJXBVYACO-SNVBAGLBSA-N 224.691 1.400 0 40 BDAB CCOC(=O)NC(=O)CN1CCCCCCC1 10025866 HCIJUTRKKCSGFO-UHFFFAOYSA-N 242.319 1.525 0 40 BDAB C[C@H]1CCCN(C(=O)c2nc3c(o2)CCNC3)C1 2056226202 MSJJHDKBEOKHJH-VIFPVBQESA-N 249.314 1.192 0 40 BDAB CCOc1ncccc1CNC(=O)[C@@H]1C[C@@H]1C 31323577 GDKIXXCMHJOVGE-GXSJLCMTSA-N 234.299 1.753 0 40 BDAB CN(C)CCNCCCc1ccccc1 20056966 LXWZLAHEJWPRSQ-UHFFFAOYSA-N 206.333 1.770 0 40 BDAB in-vitro Cc1cccc(CC(=O)N(C)C[C@@H](C)C(=O)O)c1 52127602 FJBYQJRLPFSUQZ-LLVKDONJSA-N 249.310 1.717 0 40 BDAB CCN(C(=O)[C@H]1COc2ccccc2O1)C1CC1 32760923 CLMJQYLNJGFPDL-CYBMUJFWSA-N 247.294 1.837 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cn1 22219343 AUWKHJYYHBRALA-SNVBAGLBSA-N 234.255 1.079 0 40 BDAB C[C@@H]1CN(CC2CCNCC2)C[C@@H](C)O1 21948835 SXCAMRDUPBADFT-GHMZBOCLSA-N 212.337 1.095 0 40 BDAB in-vitro O=Cc1cccn1CC(=O)NCc1ccccc1 33508714 YHGYPCKFGXWXFI-UHFFFAOYSA-N 242.278 1.617 0 40 BDAB C[C@@H](Sc1nnc(-c2ccccc2)o1)C(N)=O 872531 HATJPTKNQUVCJK-SSDOTTSWSA-N 249.295 1.703 0 40 BDAB Cn1cc(-c2noc(CN)n2)c2ccccc21 12010 HGUPNPBJRNMJIH-UHFFFAOYSA-N 228.255 1.687 0 40 BDAB COC(=O)c1ccccc1NC(=O)C1CC1 3080990 LBXLOLXUHZGKEW-UHFFFAOYSA-N 219.240 1.822 0 40 BDAB O=C(O)C[C@H]1CCc2ccccc2C1=O 37631764 DRYXTNBSASTONM-SECBINFHSA-N 204.225 1.906 0 40 BDAB Cc1cccc2nc(Cl)c(C=O)c(=O)n12 34478354 JDACELIPLOLUAV-UHFFFAOYSA-N 222.631 1.469 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1 12504817 MHJFYCQGHIHUSB-SNVBAGLBSA-N 241.674 1.992 0 40 BDAB O=C(c1c(F)c(F)c(F)c(F)c1F)N1CC1 1755432 FZPAYEHORWKJMG-UHFFFAOYSA-N 237.127 1.838 0 40 BDAB C[C@@H](NC(N)=O)C(=O)Nc1cccc(Cl)c1 25378327 XGGZYEPDWIJHMF-ZCFIWIBFSA-N 241.678 1.335 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H]1C(=O)O 107260101 BUNHNBQISAFFOR-RQJHMYQMSA-N 233.239 1.419 0 40 BDAB CC(=O)OC[C@H]1CO[C@@H]([C@H]2CC=CC[C@H]2C)O1 4536949 IMPLYRJPTWVNGT-LPTSXCQYSA-N 240.299 1.893 0 40 BDAB Nc1c(Cl)ncnc1N[C@H]1CCC[C@@H]1O 4791957 UFNUMDHKUSSWTG-WDSKDSINSA-N 228.683 1.038 0 40 BDAB CCOC(=O)c1ccc(N[C@H](CC)CO)nc1 35189053 JETQNJQLEXKSAI-SNVBAGLBSA-N 238.287 1.441 0 40 BDAB C[C@H](N[C@H](C)C(C)(C)c1ccccc1)C(N)=O 95984753 GYJJGHOZDPXPON-WDEREUQCSA-N 234.343 1.816 0 40 BDAB Cn1c(=O)n(C2(C)CSC2)c2ccccc21 1633663 XTTXQOOSUDFEGP-UHFFFAOYSA-N 234.324 1.802 0 40 BDAB CN(C)[C@H](CNC(=O)NC1CC1)c1ccccc1 36075843 XTVDMZHMWDCXTE-CYBMUJFWSA-N 247.342 1.751 0 40 BDAB CC(C)Oc1ccc(S(C)(=O)=O)cc1 44889216 DFNRRSXUIFGBCX-UHFFFAOYSA-N 214.286 1.877 0 40 BDAB CC(C)c1n[nH]c(NC(=O)c2cccnc2)n1 58331797 LMAVCMGECJIIHU-UHFFFAOYSA-N 231.259 1.575 0 40 BDAB CCCCc1nc(N)sc1C(=O)O 62466951 IDBSUAONWXHKAY-UHFFFAOYSA-N 200.263 1.766 0 40 BDAB C[C@H](CC(=O)O)NC(=O)CCC1CCCC1 36966822 OHIMNZRAWFDHET-SECBINFHSA-N 227.304 1.936 0 40 BDAB CC(C)OCCCNCc1ccncc1 2598900 VXJSWDKAIDAQOB-UHFFFAOYSA-N 208.305 1.986 0 40 BDAB O=C(C1CCC1)N1CC[C@](O)(C(F)(F)F)C1 112687565 BSBUXCVCQBMPOY-SECBINFHSA-N 237.221 1.312 0 40 BDAB Cc1ccc(C(=O)NCCNC(=O)C(C)C)cc1 12736498 KPHYAPOXZXDPDA-UHFFFAOYSA-N 248.326 1.497 0 40 BDAB COC[C@@H](C)NC(=O)Nc1cc(C)cc(C)n1 95943310 CASAQISNSFWOPK-SNVBAGLBSA-N 237.303 1.855 0 40 BDAB Cc1ccccc1NC(=O)C1=COCCO1 6339548 NEWXEICTGORDKA-UHFFFAOYSA-N 219.240 1.822 0 40 BDAB NC(=O)CSC(=S)N1CCCCCC1 27517208 BYAIYUIFLVSIHQ-UHFFFAOYSA-N 232.374 1.366 0 40 BDAB CN1[C@H]2CC[C@H]1[C@]1(CCN(c3cnccn3)C1)C2 306144622 ZKIAAUCMQNRDDF-SGMGOOAPSA-N 244.342 1.540 0 40 BDAB O=C1Nc2ccccc2C(=O)N2CSC[C@H]12 19701921 VFVDTMRBNJACAC-SECBINFHSA-N 234.280 1.154 0 40 BDAB biogenic Cc1ccc(N)c(OCCCN(C)C)c1 14629689 FGNLIPUOBZQKNW-UHFFFAOYSA-N 208.305 1.908 0 40 BDAB CC[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)C1CCC1 66646075 BVKHLXRVODHKMQ-VHSXEESVSA-N 240.347 1.548 0 40 BDAB Cn1c(CCCC(=O)O)nc2ccccc21 4942658 VBGYZHIJSIWBIT-UHFFFAOYSA-N 218.256 1.981 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)[C@@H](C)C(C)C 69685212 KKXBFQSPMHLOKD-JTQLQIEISA-N 229.320 1.848 0 40 BDAB CC(C)(C)CNCc1ccc(S(N)(=O)=O)o1 83967845 RJTVJHSBJQEKAC-UHFFFAOYSA-N 246.332 1.063 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CSCN2)c(C)c1 19427057 WJYKZASSPVLZDZ-NSHDSACASA-N 236.340 1.904 0 40 BDAB in-vitro COc1ccc(OC)c(CNn2cnnc2)c1 85347808 MUNZXSJVZXSRRX-UHFFFAOYSA-N 234.259 1.039 0 40 BDAB CCOCCCOC(=O)[C@@H]1CCCCN1CC 95962718 XMKRZEIKDCDMGL-LBPRGKRZSA-N 243.347 1.831 0 40 BDAB COCC(=O)N1CCCC[C@@H]1c1nccs1 72272091 GXIBWZIGNYXDIB-SECBINFHSA-N 240.328 1.843 0 40 BDAB N#CN(CCn1cncn1)c1ccccc1 84647587 DGMSHBKNFMFIQG-UHFFFAOYSA-N 213.244 1.266 0 40 BDAB Cn1ncc(-c2nnc(N)s2)c1C(F)(F)F 408717578 ISMVDWCSVXTPOT-UHFFFAOYSA-N 249.221 1.540 0 40 BDAB CN(CC1CCOCC1)C[C@H]1CCCCN1 42783455 MHPNEVVMWGFWMF-CYBMUJFWSA-N 226.364 1.487 0 40 BDAB COCCCNC(=O)CCn1cc(Cl)cn1 28227782 BTSOPKHXRQEVJT-UHFFFAOYSA-N 245.710 1.079 0 40 BDAB Oc1ccc(N2CCNCC2)cc1Cl 38812641 FXECOYYRPDGOQB-UHFFFAOYSA-N 212.680 1.455 0 40 BDAB in-vitro CC(C)N(C)Cc1cc(O[C@H]2CCNC2)ccn1 1535202638 SAULWHGCNBPEGK-AWEZNQCLSA-N 249.358 1.663 0 40 BDAB CC(C)(C)COC(=O)[C@H]1CCCN(C(N)=O)C1 78442811 XBYBFPIQKUWOKH-VIFPVBQESA-N 242.319 1.366 0 40 BDAB NC[C@H]1Cc2cccc(Br)c2O1 211078072 LPAFKXSDIYCCLZ-SSDOTTSWSA-N 228.089 1.711 0 40 BDAB Cc1cc(CCC(N)=O)cc(C2CCNCC2)n1 72344286 XJWSHIHHJYFCJR-UHFFFAOYSA-N 247.342 1.275 0 40 BDAB CN1CCC[C@H]1c1cccnc1N1CCNCC1 72216328 UHUYXOXQPORYMN-ZDUSSCGKSA-N 246.358 1.258 0 40 BDAB CCN(CC)CCN[C@@H]1CCCC[C@H]1N 218856260 JMXCNWJXZWQWGU-VXGBXAGGSA-N 213.369 1.188 0 40 BDAB CN(C)c1nc2ccc(C(=O)O)cc2o1 76640153 AZDIQNDLLGCIHK-UHFFFAOYSA-N 206.201 1.592 0 40 BDAB CSc1ccc(CNCCCN)cc1 34174041 LZZFLYYLSYNYHO-UHFFFAOYSA-N 210.346 1.847 0 40 BDAB CN(C)C(=O)CCOC(=O)c1ccccc1 78442617 IZIGQEAJOSUMEQ-UHFFFAOYSA-N 221.256 1.322 0 40 BDAB Cn1c(CC(=O)O)nc2cc(F)ccc21 40928793 UGMUNQYWMFSTGQ-UHFFFAOYSA-N 208.192 1.340 0 40 BDAB O[C@@]1(c2ccc(Cl)cc2)CN=C2CCCN21 41104970 JIVDTMYKWSUFNL-GFCCVEGCSA-N 236.702 1.993 0 40 BDAB CCN(CC)C1=NN[C@H]2CC(C)(C)CC(=O)[C@H]12 228922413 SOVOSNDXVSNNND-GXSJLCMTSA-N 237.347 1.619 0 40 BDAB O=C(O)c1ccnn(Cc2ccc(F)cc2)c1=O 225790933 HLONPOZIOPBHLV-UHFFFAOYSA-N 248.213 1.129 0 40 BDAB C1CSC2(CCC3(CC2)NCCS3)N1 43827932 DTZNNESIEKXRTI-UHFFFAOYSA-N 230.402 1.626 0 40 BDAB CCC(=O)Oc1ccc(C(=O)O)cc1OC 40321603 LKKAGTNMPSOWGH-UHFFFAOYSA-N 224.212 1.709 0 40 BDAB COCCCn1c(C)ccc1C(=O)OC 223746718 JEMVRHLDAIXZAO-UHFFFAOYSA-N 211.261 1.620 0 40 BDAB Cc1ccc(NC(=O)[C@H]2COCCO2)cc1 40513511 DXTCFYJREBBDJV-LLVKDONJSA-N 221.256 1.349 0 40 BDAB CCNC(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 222241329 UCWJHJXXSOEREK-TVYUQYBPSA-N 225.332 1.700 0 40 BDAB Cc1cccc(C(=O)N2C[C@@H]3C[C@@H](C)O[C@@H]3C2)n1 96045728 YUMZAWUIIRHRHZ-NTZNESFSSA-N 246.310 1.639 0 40 BDAB CCn1ccc(-c2nc([C@@H]3CCCN3)no2)n1 96511443 YONBPCMHXJKAOA-QMMMGPOBSA-N 233.275 1.378 0 40 BDAB CCOCC(=O)N1CCOc2cc(C)ccc21 98013188 YSUSODQSNIYHMZ-UHFFFAOYSA-N 235.283 1.757 0 40 BDAB CC[C@](Cl)([C@H](O)C1CC1)S(C)(=O)=O 96520653 CEWIGDZHZZRHLK-HTQZYQBOSA-N 226.725 1.147 0 40 BDAB COc1cccc([C@@H](N)c2nc(C(C)C)n[nH]2)c1 95533510 PJHGEWCDPJQWQR-LLVKDONJSA-N 246.314 1.985 0 40 BDAB CCONC(=O)NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 251687094 OKXWVSHSKKXCNY-JBDRJPRFSA-N 210.277 1.282 0 40 BDAB Cc1c(CN2CCC[C@@H]2c2cc[nH]n2)cnn1C 257221828 DQROFHAHKJIRAF-CYBMUJFWSA-N 245.330 1.789 0 40 BDAB O=C(NC(=S)Nc1ccccc1)C1CC1 503055 FQCKBKKGBUWRHN-UHFFFAOYSA-N 220.297 1.910 0 40 BDAB C[C@@H]1CN(C(=O)COC2(C)CCC2)CCN1C 746291633 ZPRNWTSHXIXHQL-LLVKDONJSA-N 240.347 1.108 0 40 BDAB Oc1cccc(-c2nnnn2CC(F)(F)F)n1 685938016 GSDYTHALRNJQAM-UHFFFAOYSA-N 245.164 1.003 0 40 BDAB CCN(CC(=O)O)C(=O)c1ccc2c(c1)CCO2 38015952 QDOGKBPPDRNELT-UHFFFAOYSA-N 249.266 1.168 0 40 BDAB CCCCS(=O)(=O)NCC1CCN(C)CC1 38572954 HOTXCIBMBMFOBD-UHFFFAOYSA-N 248.392 1.048 0 40 BDAB Cc1ocnc1CNC(=O)[C@H]1CC[C@H](C)O1 95450892 NYJXLUQJBCMFCP-OIBJUYFYSA-N 224.260 1.167 0 40 BDAB COCCCN1CC[C@@](O)(C(F)(F)F)C1 95408733 DOLFTMFWVGLFNC-QMMMGPOBSA-N 227.226 1.022 0 40 BDAB c1cc(-c2cc(CC3CCNCC3)ncn2)[nH]n1 205690026 NFDGAMJPMXHQQY-UHFFFAOYSA-N 243.314 1.409 0 40 BDAB O=C1CCC(/C=C/c2ccncc2)=NN1 5163006 NTIZSASEORJCSP-OWOJBTEDSA-N 201.229 1.361 0 40 BDAB CN1CCCN(C(=O)NC(C)(C)C)CC1 135737280 BIQKTEDWLSRZMP-UHFFFAOYSA-N 213.325 1.132 0 40 BDAB Cc1cc(C(=O)N[C@@H](C(=O)O)C(C)C)co1 1088847 XHTSQIGNMMJNHZ-SECBINFHSA-N 225.244 1.427 0 40 BDAB CCCCOC(=O)CCNCCCN(C)C 3162496 YCNGWWRLOGKETC-UHFFFAOYSA-N 230.352 1.261 0 40 BDAB COc1ccc(N2C[C@@H](CO)CC2=O)cc1 11893642 REVUEIRYNHACCE-VIFPVBQESA-N 221.256 1.040 0 40 BDAB CCOC(=O)Cn1nc(C)cc1C(F)F 12395765 JCFDQKUMLSUXMA-UHFFFAOYSA-N 218.203 1.692 0 40 BDAB OC1(Cc2cc(F)cc(F)c2)CCNCC1 164784098 RPCNXWCLMNTPHZ-UHFFFAOYSA-N 227.254 1.622 0 40 BDAB c1ccc(Cn2cc(C3OCCO3)nn2)cc1 205098006 TXWUSYDHHDZGRZ-UHFFFAOYSA-N 231.255 1.372 0 40 BDAB CNc1nc([C@H]2CCCNC2)cn2cccc12 205689066 FOCZHMZMIOTCCL-JTQLQIEISA-N 230.315 1.843 0 40 BDAB CCCS(=O)(=O)N1CCC[C@H](C)C1 5217435 RKXPUPQWUJFXIY-VIFPVBQESA-N 205.323 1.458 0 40 BDAB C[C@H](O)CNCCOc1ccc(Cl)cc1 8753693 ACNCVZJQIZXBCZ-VIFPVBQESA-N 229.707 1.689 0 40 BDAB COc1ccccc1[C@H](C)NS(C)(=O)=O 20029895 UWYPCOQPYUCPTH-QMMMGPOBSA-N 229.301 1.305 0 40 BDAB CCCCCNC(=O)c1cccnc1N 50201104 GVIBIJUOQMBHJX-UHFFFAOYSA-N 207.277 1.584 0 40 BDAB C[C@@H]1C[C@@H]1CNS(=O)(=O)c1cccs1 32473104 IFKRFKMZFJWCFN-HTQZYQBOSA-N 231.342 1.682 0 40 BDAB O=C1COc2cc(C(=O)NCC3CC3)ccc2N1 12982022 OAJUILZIXQBZOK-UHFFFAOYSA-N 246.266 1.157 0 40 BDAB COCCNC(=O)[C@@H]1C[C@@H]1c1ccccc1 2765964 SZBYQPWAECPKOL-VXGBXAGGSA-N 219.284 1.553 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccco1 253370931 YJIFMIDCSSZDJK-AEJSXWLSSA-N 249.266 1.664 0 40 BDAB CN(C)C(=O)[C@H]1CCCCN1Cc1ccncc1 257205442 AZBHVQYNKXQCEH-CYBMUJFWSA-N 247.342 1.524 0 40 BDAB C[C@@H](F)CCNc1cccc(C(=O)O)n1 263428290 RYJQPDBNNHZYBG-SSDOTTSWSA-N 212.224 1.940 0 40 BDAB Cc1ccnc(N2C[C@H]3CCC[C@@]3(CO)C2)n1 1888843687 SKLVYTNACYHRKL-YPMHNXCESA-N 233.315 1.384 0 40 BDAB Cc1ccc(-n2ccn3cnnc3c2=O)c(C)c1 2298067095 BWURWNRQROUVRP-UHFFFAOYSA-N 240.266 1.497 0 40 BDAB CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1 1532142 AMRQXHFXNZFDCH-VIFPVBQESA-N 236.271 1.760 0 40 BDAB biogenic,in-vitro Cc1ccc(C(=O)NCCNc2ncccn2)o1 40108798 UGIQDONXAPWGMN-UHFFFAOYSA-N 246.270 1.220 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(N)C1 100133111 WVHBMTCLKVJTOE-KWQFWETISA-N 212.293 1.345 0 40 BDAB Cc1ccccc1CC(=O)N1CCC[C@H](N)C1 41028489 XUSQDFKMEDVYBV-ZDUSSCGKSA-N 232.327 1.487 0 40 BDAB COc1cc(CNC(=O)NC2CCCC2)ccn1 32794811 UEVIRWQTRYRTIB-UHFFFAOYSA-N 249.314 1.832 0 40 BDAB CC[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccco1 22618583 ZPXVWMBCOWXXRL-IUCAKERBSA-N 238.287 1.313 0 40 BDAB c1ccc(CN2CCN([C@@H]3CCNC3)CC2)cc1 42783303 XHKKGYJNEBYKOL-OAHLLOKOSA-N 245.370 1.166 0 40 BDAB in-vitro O=C1CCc2ccccc2N1C1CCNCC1 34416648 GFKGUVNWUQOLLX-UHFFFAOYSA-N 230.311 1.718 0 40 BDAB COC(=O)c1cnn(-c2ccccc2)c1C=O 43179127 BOKKBTDWLJHRAX-UHFFFAOYSA-N 230.223 1.471 0 40 BDAB CC(=O)O[C@H](c1ccccc1)[C@@H]1CCOC1=O 1742520 ISTAMBZGSCJOLX-NWDGAFQWSA-N 234.251 1.854 0 40 BDAB CCCCNC(=O)C(=O)Nc1cccc(F)c1 3660626 IYUIWLVELYERCL-UHFFFAOYSA-N 238.262 1.681 0 40 BDAB C[C@@H]1C[C@@H](OC[C@H](O)CN)CC(C)(C)C1 3865969 KXHDTRSUOYXLSW-GMTAPVOTSA-N 215.337 1.537 0 40 BDAB COC(=O)C1=NO[C@H](Cc2ccccc2)C1 6379206 KAKVPBJABYHMLI-SNVBAGLBSA-N 219.240 1.547 0 40 BDAB C[C@H]1OCC[C@H]1C(=O)Nc1cc(N(C)C)ccn1 97107796 RIHHDMHLIHMXEK-MWLCHTKSSA-N 249.314 1.511 0 40 BDAB CN(C)C(=O)Nc1nnc(-c2cccnc2)s1 59475048 NVVKXMOEEXLRJW-UHFFFAOYSA-N 249.299 1.694 0 40 BDAB CCn1cc(C2=Nn3cnnc3SC2)c(C)n1 12356804 WDLQTMDOKHIMOB-UHFFFAOYSA-N 248.315 1.161 0 40 BDAB Cc1cc(N)nc(S[C@H]2C[C@H](C)OC2=O)n1 48397731 POHCIFUZPHSGLG-BQBZGAKWSA-N 239.300 1.163 0 40 BDAB CN1N=C(C(=O)NC2CCCCC2)CCC1=O 12873924 GDQQWVMNYGABJH-UHFFFAOYSA-N 237.303 1.044 0 40 BDAB O=[S@](c1cnns1)C1CCCCC1 5223892 GEQPRZIULWIIQP-CYBMUJFWSA-N 216.331 1.978 0 40 BDAB COC(=O)CCN1CCC[C@@H](N2CCCC2)C1 65575407 AFZBHWRHQPRWDO-GFCCVEGCSA-N 240.347 1.110 0 40 BDAB CCc1ccccc1-n1nnc(C(=O)O)c1C 19894130 KDKWEEUBUDBBHU-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB in-vitro Cc1noc(C)c1Cc1c(C(=O)O)noc1C 4944075 FQVIGRPELVFYFA-UHFFFAOYSA-N 236.227 1.877 0 40 BDAB Cc1ccc(C)c(N[C@H](C)C(=O)NC(N)=O)c1 7041992 XDXAVFQXWQDGCN-SECBINFHSA-N 235.287 1.299 0 40 BDAB NC(=O)COC(=O)CCn1ccc2ccccc21 7221919 TYQJCNBJXFJQQZ-UHFFFAOYSA-N 246.266 1.060 0 40 BDAB Cc1ccc(NC(=O)N[C@H](C)C(=O)O)cc1C 15970103 VCIBIBCVUINVMU-SECBINFHSA-N 236.271 1.898 0 40 BDAB O=C(Cc1ccccc1)NN1CCCCC1 7787235 ITESSSIUDOPQKI-UHFFFAOYSA-N 218.300 1.746 0 40 BDAB CC1(c2nc(C3CC3)no2)CCNCC1 62843234 UBTDCUNUGCCJDQ-UHFFFAOYSA-N 207.277 1.588 0 40 BDAB COC(=O)CNC1(c2nccs2)CCCC1 81577875 NRIGXYZDKCCXQT-UHFFFAOYSA-N 240.328 1.675 0 40 BDAB CC(C)CC(=O)N1CCC[C@@H]([C@@H](C)N)C1 69725121 YJWPUCDOXDYKGG-GHMZBOCLSA-N 212.337 1.618 0 40 BDAB O=C(O)C/C=C\C(=O)Nc1ccccc1 8729799 POGLAMTWTLZJCW-DAXSKMNVSA-N 205.213 1.656 0 40 BDAB NCc1cccc(Br)c1N 82638863 OTTVLGHUDSOJSQ-UHFFFAOYSA-N 201.067 1.490 0 40 BDAB NC[C@]1(F)CCCN(Cc2ccccc2)C1 72267030 RCHUWSZENOUOPP-CYBMUJFWSA-N 222.307 1.949 0 40 BDAB OCc1n[nH]c(=S)n1C1CCCCC1 85346242 BDYBVRGNLVCCGH-UHFFFAOYSA-N 213.306 1.938 0 40 BDAB CC1(C)COCCN1CC1CCOCC1 95958886 AGAPXLMCNXQOMA-UHFFFAOYSA-N 213.321 1.524 0 40 BDAB CCc1nc(CCN2CCCCCC2)n[nH]1 62719488 UINOUKRCRXKSFZ-UHFFFAOYSA-N 222.336 1.786 0 40 BDAB NC(=O)[C@H]1CCCN1c1ncnc2ccccc12 70790090 MVIFFIBCPFIIIU-LLVKDONJSA-N 242.282 1.084 0 40 BDAB Cc1ccn2c(C3CCNCC3)nnc2c1 36243910 JXAMAVKFYSRPGA-UHFFFAOYSA-N 216.288 1.505 0 40 BDAB COC1CN(c2ncnc3ccccc23)C1 522251833 NJSLUKBGQRIMMB-UHFFFAOYSA-N 215.256 1.465 0 40 BDAB COc1ccc(CC(=O)N(C)OC)cc1OC 21987838 ZJVMUSRVMVFMKF-UHFFFAOYSA-N 239.271 1.266 0 40 BDAB O=C(CCCc1ccccc1)N[C@@H]1CCCNC1 34940602 VBKWQALMRWRCMI-CQSZACIVSA-N 246.354 1.878 0 40 BDAB CC(C)(C)C(=O)CNC(=O)c1cccnc1 411909 PUBQBOHDJHZSTK-UHFFFAOYSA-N 220.272 1.427 0 40 BDAB CN(C)c1cc([C@@H]2CCCN2C)ccn1 72381251 ZDQAUSSZYFTLRN-NSHDSACASA-N 205.305 1.914 0 40 BDAB O=C1CCC[C@H]2NC[C@H](c3ccccc3)[C@H]2N1 212420302 VQVPWKVKPQWWHG-YRGRVCCFSA-N 230.311 1.411 0 40 BDAB CNc1ccc([C@H]2CCCN2C=O)cn1 72212464 NCXSTDMNNFEJAL-SNVBAGLBSA-N 205.261 1.417 0 40 BDAB Cc1cnc2c(cnn2CCC(=O)O)c1 47476090 OXVMQOBRSXKDJI-UHFFFAOYSA-N 205.217 1.214 0 40 BDAB COc1ccc(C(=O)CO)cc1Br 40449578 RMRCCIFJORMAFP-UHFFFAOYSA-N 245.072 1.633 0 40 BDAB COCCN(C[C@@H]1CCCO1)C[C@H]1CCCO1 47549316 OECDEOYNZSIQTC-BETUJISGSA-N 243.347 1.293 0 40 BDAB Cn1ccnc1CNC(=O)N[C@H]1C=CCCC1 89761447 JFBVUMJCXWCILA-JTQLQIEISA-N 234.303 1.328 0 40 BDAB CCCN(CCO)CC(=O)N1CCCC[C@@H]1C 49825522 CYXYOBJERMKJBT-LBPRGKRZSA-N 242.363 1.092 0 40 BDAB Nc1ncc2c(n1)C[C@H](C(F)(F)F)CC2=O 85399234 RKYHVEGQZPMSKG-BYPYZUCNSA-N 231.177 1.366 0 40 BDAB CCCS(=O)(=O)N(C)c1ccccc1 45929336 BKYLIEGERQPBFQ-UHFFFAOYSA-N 213.302 1.863 0 40 BDAB C[C@@H]1[C@H](N)C(=O)N1c1ccc2ccccc2c1 225776767 BYHYCDUINMCLOR-RNCFNFMXSA-N 226.279 1.902 0 40 BDAB COC(=O)[C@]1(C)C[C@@H](CO)[C@H](c2ccccc2)N1 91243672 KKSBHAPHMQGUMS-OBJOEFQTSA-N 249.310 1.261 0 40 BDAB C[C@H]1CCCN(C(=O)[C@@H]2CCn3cncc3C2)C1 96785901 ZROCHHQBSUPNDC-NWDGAFQWSA-N 247.342 1.704 0 40 BDAB CC(=O)NC[C@@H]1[C@H](NC(C)=O)[C@@H](C)CC1(C)C 98010305 IWSKRMRWZDNXBI-XXILOJSOSA-N 240.347 1.309 0 40 BDAB COC(=O)c1cccc2nn(C(C)=O)cc12 95215829 COQXRGXOTMQKQE-UHFFFAOYSA-N 218.212 1.483 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H](C1)C2N 91304615 QOQQKPHJTZRKSK-ZACCUICWSA-N 240.347 1.981 0 40 BDAB CC[C@@H]1CN(CC(=O)N(C)C2CC2)CCS1 96441726 JUTDHZISTZTFAD-LLVKDONJSA-N 242.388 1.435 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1cccc(C)c1 96519433 ILCBFONICFAEKP-PWSUYJOCSA-N 242.340 1.852 0 40 BDAB Cn1cc(N)c(OCc2ccc3c(c2)OCO3)n1 95836638 LSBNBWNVJVERKB-UHFFFAOYSA-N 247.254 1.310 0 40 BDAB COC(=O)c1ccc(C(F)(F)F)nc1C=O 96515784 MLLJHGLCNXXETF-UHFFFAOYSA-N 233.145 1.700 0 40 BDAB CCn1ncc(CNc2cc(C)nn2C)c1F 256055090 ZDBGMYDRUBTYEA-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB C[C@@H]1CN(C(=O)c2cn[nH]c2)CCC1(F)F 291074412 YYOCWUFAMXIIAT-SSDOTTSWSA-N 229.230 1.527 0 40 BDAB C[C@H]1[C@H](CCN)CN1C(=O)OC(C)(C)C 575447761 SZBDDZNBOAMQKF-DTWKUNHWSA-N 214.309 1.591 0 40 BDAB COC(=O)/C=C/c1ccc(OCCN(C)C)cc1 39151709 PZPCPVYMFCODPJ-RMKNXTFCSA-N 249.310 1.813 0 40 BDAB in-vitro CCNC(=O)N(C)[C@@H](C)c1cnn(C)c1 95464202 RUQKEXGVTMFITP-QMMMGPOBSA-N 210.281 1.142 0 40 BDAB Cc1nc(CN[C@H](C)[C@H]2CCCO2)no1 97111552 UYOUEGYQKPVCAR-VXNVDRBHSA-N 211.265 1.035 0 40 BDAB Cc1cn[nH]c1[C@@H]1CCN(Cc2cncnc2)C1 205687872 WTJHGDWYGBSTMZ-GFCCVEGCSA-N 243.314 1.498 0 40 BDAB CC(C)NC(=O)NCc1ccccc1N 6239000 QURYUOWMXOMCSU-UHFFFAOYSA-N 207.277 1.476 0 40 BDAB CS(=O)(=O)N1CC[C@H](c2ccsc2)C1 670565379 MHAGYIHLSQHTEE-QMMMGPOBSA-N 231.342 1.497 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1COC[C@@H](C(=O)O)C1 258149738 ZUXNWTSXNXSGIT-YUMQZZPRSA-N 245.275 1.001 0 40 BDAB OCc1ncnc2c1ncn2[C@@H]1CCCCO1 34546705 QSELSPDIBRCMHV-VIFPVBQESA-N 234.259 1.018 0 40 BDAB CC(=O)O[C@H]1CC[C@@H](c2cccnc2)N1N=O 5138065 CPPDSVYFZZCUAX-QWRGUYRKSA-N 235.243 1.789 0 40 BDAB in-vitro O[C@H](COc1ccc(F)cc1)CN1CCCC1 5731147 PSMYUZXNSZFMDZ-LBPRGKRZSA-N 239.290 1.661 0 40 BDAB CNCC1CCN(Cc2cccnc2)CC1 12370851 NGMNACILLKNUTM-UHFFFAOYSA-N 219.332 1.513 0 40 BDAB O=C1NC(=S)N/C1=C\c1ccccc1Cl 12368606 HSAIZKCQBWCNNP-YVMONPNESA-N 238.699 1.685 0 40 BDAB CC(=O)CSc1ncnc2nc[nH]c12 13126273 RSMPCQAGEDQKEV-UHFFFAOYSA-N 208.246 1.034 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 13171222 JENQAOIBEHEDHI-QWRGUYRKSA-N 237.299 1.666 0 40 BDAB CNCCC1CCN(Cc2ccncc2)CC1 15424034 RVMXULWQNVXTBJ-UHFFFAOYSA-N 233.359 1.903 0 40 BDAB CCOC(CCc1c(C)nc[nH]c1=O)OCC 17040172 PIUATBXJOKUQGW-UHFFFAOYSA-N 240.303 1.410 0 40 BDAB CNc1cc(C)nc([C@@H]2CCCCN2)n1 19686536 QVNDQHMWEXGQAD-VIFPVBQESA-N 206.293 1.641 0 40 BDAB CN1CC[C@@H]2CN(C(=O)[C@@]3(C)CC=CCC3)C[C@H]21 1565545062 CSHHGVMOOYJIET-NFAWXSAZSA-N 248.370 1.895 0 40 BDAB CN1CCN(C(=O)c2c[nH]c3ccccc23)CC1 35134573 LEKTVQPHEMUICW-UHFFFAOYSA-N 243.310 1.556 0 40 BDAB CCS(=O)(=O)c1cccc(C(=O)O)c1 20263251 VMVZOLNGJGAOET-UHFFFAOYSA-N 214.242 1.178 0 40 BDAB in-vitro Cc1cc(C(=O)NCCc2ccccn2)on1 40472912 BIEGZZOLLFRVEY-UHFFFAOYSA-N 231.255 1.351 0 40 BDAB c1cnn(CCNc2ncnc3sccc23)c1 32577635 QJSKHCIJZRGUSB-UHFFFAOYSA-N 245.311 2.000 0 40 BDAB CCOC(=O)c1ccc(-n2ccnc2C)c(N)c1 41079631 BFEGZWGVIYYSNH-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CN(C(=O)CN1CCCC1=O)c1ccccc1 32726839 OEFGLRBETRCJKE-UHFFFAOYSA-N 232.283 1.272 0 40 BDAB COC(=O)c1ccc2c(c1)N[C@H](C)C(=O)N2C 52508113 RBASCXJWLKUEPY-SSDOTTSWSA-N 234.255 1.250 0 40 BDAB COc1cc(CN)cc(Br)c1O 22143591 QQIUMWXMLDJLHR-UHFFFAOYSA-N 232.077 1.622 0 40 BDAB in-vitro CCc1nnsc1C(=O)N[C@H](C)C1CC1 23040546 PXXZMUWARSRTSK-ZCFIWIBFSA-N 225.317 1.629 0 40 BDAB COC(=O)[C@H]1CC(=O)N(Cc2cccs2)C1 161189 QITDVVRSFUQQTM-QMMMGPOBSA-N 239.296 1.270 0 40 BDAB CC(=O)c1cc2c(cc1NC(=O)C1CC1)OCO2 414567 JRERFGMEXUCFQY-UHFFFAOYSA-N 247.250 1.966 0 40 BDAB O=S1(=O)N=C2C(=N1)c1cccc3cccc2c13 1507572 LHLRAWXRUBFWNK-UHFFFAOYSA-N 242.259 1.690 0 40 BDAB O=C1CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 2273602 CQHXOMPXELMNFT-NWDGAFQWSA-N 243.262 1.545 0 40 BDAB O=C(CSc1ncc2ccccn12)NC1CC1 24982867 JQTBBQSCSDAKEV-UHFFFAOYSA-N 247.323 1.705 0 40 BDAB CCCCC[C@H]1C[C@H](C[C@H](O)CO)C(=O)O1 4026695 WTJUWWMNQMQFNR-DCAQKATOSA-N 230.304 1.242 0 40 BDAB C[C@H]1CN1P(=O)(c1ccccc1)N1C[C@@H]1C 4722627 YOYMEKJZSAQGNB-RHPMKYKZSA-N 236.255 1.913 0 40 BDAB COc1ccc(C(=O)O[C@H]2CCOC2)c(F)c1 107016189 FLWLUEWMUPEYIO-VIFPVBQESA-N 240.230 1.780 0 40 BDAB O=C(NC1CC1)c1cc(Br)c[nH]1 35180179 XWYDFKPEUPOQPK-UHFFFAOYSA-N 229.077 1.669 0 40 BDAB in-vitro COCC(=O)N[C@H](C)COc1ccc(C)cc1 58218720 HGBSXMBGKFGGQJ-LLVKDONJSA-N 237.299 1.525 0 40 BDAB COc1ccc([C@H]2CNc3nn(C)c(O)c32)cc1 110757735 BJNHSEGPCBHLMB-SNVBAGLBSA-N 245.282 1.692 0 40 BDAB Cc1cc(NC(=O)CN)ccc1Br 11957177 GGNWQPFKWCGJCB-UHFFFAOYSA-N 243.104 1.655 0 40 BDAB in-vitro COc1ccc2cc(CCC(=O)O)c(=O)[nH]c2c1 11981988 FHDLLWDPZVGEAJ-UHFFFAOYSA-N 247.250 1.554 0 40 BDAB CCCNC(=O)CSc1nnc(C)s1 2699457 HCGUBWAOJFUAGP-UHFFFAOYSA-N 231.346 1.465 0 40 BDAB Cc1cccc([C@@H]2NC(=O)c3c(cnn3C)N2)c1 2782477 GQDYELMRPMQPHA-LBPRGKRZSA-N 242.282 1.583 0 40 BDAB O=C(O)CNC(=O)c1cnc(Cl)c(Cl)c1 37407904 FYNHUINXQWOQRU-UHFFFAOYSA-N 249.053 1.203 0 40 BDAB Cc1ccc(O)c(C(=O)NC2=NCCS2)c1 48231264 WJLACAGYHOVDHM-UHFFFAOYSA-N 236.296 1.533 0 40 BDAB N[C@H]1CCN(Cc2ccc(Br)o2)C1 50227862 ARSVSLJJGJZYQU-ZETCQYMHSA-N 245.120 1.575 0 40 BDAB O=C(O)CCc1ccccc1N1CCOCC1 20269652 HGJPWNIWHQPMPY-UHFFFAOYSA-N 235.283 1.540 0 40 BDAB NC(=O)C1CCN(C(=O)C[C@H]2C=CCC2)CC1 12861882 MZTDRHXMGRRVBF-JTQLQIEISA-N 236.315 1.067 0 40 BDAB Cc1ccc(F)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1 4104998 LGGQJJIYOGSNMV-HTQZYQBOSA-N 237.230 1.793 0 40 BDAB CNC(=O)CNC(=O)Nc1ccc(Cl)cc1 9499352 VTOCKPJNIPJUCZ-UHFFFAOYSA-N 241.678 1.208 0 40 BDAB CC(=O)c1cccc(S(=O)(=O)N(C)C)c1 7374385 BJYOVMIYBUJTFD-UHFFFAOYSA-N 227.285 1.140 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CC[C@H]2O)C1 91304797 XVJZTDDYLWCINU-BXKDBHETSA-N 227.304 1.768 0 40 BDAB in-vitro COc1ccccc1[C@@H]1CCCN1C(=O)CN 83906190 JDJHKVWINAJDJH-NSHDSACASA-N 234.299 1.317 0 40 BDAB C[C@@H]1C[C@H](NCc2ccnn2C)CCO1 69891294 LRWOUURLVRSKOV-NXEZZACHSA-N 209.293 1.077 0 40 BDAB CC(C)=CCCC1=CC[C@H]2C(=O)N(N)C(=O)[C@@H]2C1 18177923 LFPHXTMMFVROII-VXGBXAGGSA-N 248.326 1.928 0 40 BDAB CCCC1N2CC3(C)CN1CC(C)(C2)C3=O 19323757 GGLADNRCCBDYPX-UHFFFAOYSA-N 222.332 1.339 0 40 BDAB C[C@@H](NN)c1ccc(Br)cc1 19406765 SPUBBCLHGMXTGM-ZCFIWIBFSA-N 215.094 1.973 0 40 BDAB in-vitro CC(C)c1ccc(C(=O)O[C@H](C)C(N)=O)s1 95940567 GYSVQQRZIZQALG-SSDOTTSWSA-N 241.312 1.902 0 40 BDAB CN1CCC[C@@]1(Cc1ccccc1)C(=O)O 72343566 VPXAYHOLPNXCMS-CYBMUJFWSA-N 219.284 1.778 0 40 BDAB O=C(O)/C=C/c1cnc([C@@H]2CCCO2)nc1 26505690 UVOCMIIISAGEDI-NWALNABHSA-N 220.228 1.426 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 217897877 BQUFJPVUVCYXBL-QCLAVDOMSA-N 227.304 1.671 0 40 BDAB O=c1cc(Nc2ccc(O)cc2)[nH]c(=S)[nH]1 72226411 RVFTZUYUCRSHCE-UHFFFAOYSA-N 235.268 1.882 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)C[C@@H]2C=CCC2)C1 62912949 QPEMIKKICBJAFT-MFKMUULPSA-N 237.299 1.666 0 40 BDAB Cc1ccc(C(=O)O)cc1NC(N)=S 39084086 HJRSPRPFDRBELB-UHFFFAOYSA-N 210.258 1.349 0 40 BDAB CCN1CC[C@@H](c2ccnc(N(C)C)n2)C1 72361100 PHBWQNKIZJHVOU-SNVBAGLBSA-N 220.320 1.352 0 40 BDAB NCCO[C@@H]1CCCN(Cc2ccccc2)C1 79390677 WDWMGBAELVWZKR-CQSZACIVSA-N 234.343 1.626 0 40 BDAB Cc1ccc(C[C@H]2CCCN(CCO)C2)nc1 72381361 JYZRDLACBYNHKP-CYBMUJFWSA-N 234.343 1.637 0 40 BDAB CN1CCC[C@@H]1c1cccnc1N1CCOCC1 72216207 PUNXHKFQQMQDFK-CYBMUJFWSA-N 247.342 1.685 0 40 BDAB Cc1ccn2cc(C(=O)NCC3CC3)nc2c1 32909812 UDKIZBGGHSCSEJ-UHFFFAOYSA-N 229.283 1.783 0 40 BDAB Cc1cnc(NC[C@@H]2CCCCN2)nc1Cl 72203716 QHADXJADSFVMNV-VIFPVBQESA-N 240.738 1.992 0 40 BDAB CCCOc1ccccc1CNCCN 72226338 YQMDGQGSKWSCTA-UHFFFAOYSA-N 208.305 1.524 0 40 BDAB CC(C)=CCOC(=O)c1cn(C)nc1C 181468578 YGWRCWRNOJTTJX-UHFFFAOYSA-N 208.261 1.852 0 40 BDAB CCOC(=O)[C@H](N)[C@@](C)(CC)N1CCCCC1 72210582 ZHXJDVYDYSMPDL-WCQYABFASA-N 242.363 1.531 0 40 BDAB CCSc1nc(N)nc(NC(C)C)n1 44787415 VUFDAEQSCSSHGB-UHFFFAOYSA-N 213.310 1.386 0 40 BDAB COC(=O)CC(=O)c1ccc(OC)c(C)c1 41239392 BURVVVIOJHTDIX-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB Cc1ccc(-n2nnc(C(N)=S)c2C)cc1C 45918739 JIXWUZLYITWZMW-UHFFFAOYSA-N 246.339 1.827 0 40 BDAB COCCNCCOc1ccc2c(c1)OCO2 41281583 DXMPCRKLEMTALZ-UHFFFAOYSA-N 239.271 1.030 0 40 BDAB CSCCCNC(=O)NC[C@H](C)SC 89901044 UGRYYKTVWGMWNZ-QMMMGPOBSA-N 236.406 1.790 0 40 BDAB COC[C@H]1CCN(NC(=O)OC(C)(C)C)C1 95076243 XOAPYBOZKMCSLC-VIFPVBQESA-N 230.308 1.394 0 40 BDAB CS(=O)(=O)c1nccn1CC1CCC1 98016333 PKYJGQPEOIVEHK-UHFFFAOYSA-N 214.290 1.087 0 40 BDAB CCCc1nnnn1Cc1nnc(C(C)C)o1 97227858 ZYAWKRHHBSCUNK-UHFFFAOYSA-N 236.279 1.180 0 40 BDAB CCOC(=O)c1nn(CC)c(N)c1Cl 95094616 SEQFGFLFUSHJDT-UHFFFAOYSA-N 217.656 1.315 0 40 BDAB Cc1cc(S(=O)(=O)N2CCCO2)sc1C 95939444 UMEWOVOGCSCIJN-UHFFFAOYSA-N 247.341 1.691 0 40 BDAB O=C(O)c1cc2n(n1)CC1(CCC1)CO2 96029470 XOYSQVBJEWQUGR-UHFFFAOYSA-N 208.217 1.144 0 40 BDAB CCn1cc(C(=O)NCCn2cccc2)cn1 96449878 XICHVTOOTIPYHK-UHFFFAOYSA-N 232.287 1.135 0 40 BDAB COc1cc(C(=O)Nc2cccc(C)n2)on1 90706831 AXDUKYSZFCZTPS-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB C[C@H]1CN(CC(N)=O)c2cc(Cl)ccc2O1 98015869 BODXLSFKSMYTKO-ZETCQYMHSA-N 240.690 1.413 0 40 BDAB Cn1cc(N)c(O[C@H]2C[C@@H]3C=CC=C[C@@H]3C2)n1 255188960 MUIRKOZMEFJYRD-JGPRNRPPSA-N 231.299 1.902 0 40 BDAB CC(=O)N1CCC[C@@](C)(c2nnc(C)o2)C1 257334447 YFXSFICDXUXCDO-LLVKDONJSA-N 223.276 1.278 0 40 BDAB CC(=O)N[C@@H]1CCCN(c2ccccn2)C1 257341618 ZLCJJDUSZXPZCR-LLVKDONJSA-N 219.288 1.187 0 40 BDAB C[C@H]1[C@H](CCO)CN1C(=O)OC(C)(C)C 575447750 RICBGKRPLCWKLW-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB COc1c(CO)cccc1Oc1cncnc1O 685936048 BUXCTTFUTXYESX-UHFFFAOYSA-N 248.238 1.475 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C1)C[C@](C)(O)CO2 953089948 RDWYYCSJSYQEAT-NSHDSACASA-N 243.303 1.147 0 40 BDAB Cn1nc(Br)cc1C1=CCOCC1 952959262 NEFWYDZDVIPDSL-UHFFFAOYSA-N 243.104 1.986 0 40 BDAB C1CCN(CCOC[C@H]2CCCNC2)CC1 51815195 XBBODWOFXCCCOU-ZDUSSCGKSA-N 226.364 1.489 0 40 BDAB Nc1c(F)c(F)cc(C(=O)O)c1Cl 62350496 DFACYMXGQAGJPM-UHFFFAOYSA-N 207.563 1.899 0 40 BDAB Cc1nc(Cl)cc(NC2(CO)CCC2)n1 89708989 PGLXHUFTSLPPHU-UHFFFAOYSA-N 227.695 1.765 0 40 BDAB COc1ncc(C=O)cc1C(F)(F)F 95763630 VOYXMTVTDCEXRC-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB CC(C)[C@@H](O)CNC(=O)CC(C)(C)C 89791307 LFSMVGLFOYFMCN-VIFPVBQESA-N 201.310 1.556 0 40 BDAB COc1ccc(N[C@H](C)Cc2cnn(C)c2)cn1 95462732 VHSRYVQCMGRBFQ-SNVBAGLBSA-N 246.314 1.867 0 40 BDAB COc1ccc([C@]23CCCN2CCCN3)cc1 19329203 PMGLPQRIWNNHRB-AWEZNQCLSA-N 232.327 1.937 0 40 BDAB O=C(c1ccoc1)N1C[C@H]2C[C@H]1CS2 575608096 ZDSOHAGZYABYIG-DTWKUNHWSA-N 209.270 1.610 0 40 BDAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(N)=O)cc1 14830669 IURUYBPFJZAMER-XVKPBYJWSA-N 218.256 1.380 0 40 BDAB CCCN1CCC(NCCOCC)CC1 35151353 UXZCGDRSFJMOBG-UHFFFAOYSA-N 214.353 1.487 0 40 BDAB CC[C@@H](CO)NC(=O)Nc1cccc(C)c1 12869647 RLTIXGXACAARJT-JTQLQIEISA-N 222.288 1.887 0 40 BDAB CN1CCN(C(=O)c2ccccc2)CC1 13731504 QRYWRVHZEBEZDQ-UHFFFAOYSA-N 204.273 1.074 0 40 BDAB CC1(C)[N+]([O-])=[N+]([O-])[C@]1(C)Br 13783880 CGJLFDXRWNCGDW-YFKPBYRVSA-N 209.043 1.363 0 40 BDAB COc1ccccc1[C@H](C(=O)O)N(C)C 16873057 HBPYFIYSTUYCSR-SNVBAGLBSA-N 209.245 1.383 0 40 BDAB Cc1n[nH]c(C)c1CCN(C)C(=O)c1cc[nH]n1 19759141 WRUSCFYWUOQGGE-UHFFFAOYSA-N 247.302 1.064 0 40 BDAB NN[C@@H](c1cccc(F)c1)C(F)(F)F 161778529 NOHNPNFLYKTIJT-ZETCQYMHSA-N 208.158 1.892 0 40 BDAB C=CCNC(=O)/C=C/c1cnc(SC)nc1 6259821 KZNYQZBONGQYQX-SNAWJCMRSA-N 235.312 1.514 0 40 BDAB CC(=O)NC[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 8736700 NTUFQKCMYZPNQQ-LBPRGKRZSA-N 246.310 1.484 0 40 BDAB COc1cc2nc(CCCN)[nH]c2cc1OC 11567880 DGFVAONTSHLTCH-UHFFFAOYSA-N 235.287 1.471 0 40 BDAB CCOC(=O)c1cc(Br)c[nH]c1=O 47203058 OFCBOXJGBZSVFM-UHFFFAOYSA-N 246.060 1.314 0 40 BDAB O=C(NCCCn1cccn1)c1ccoc1 30168642 YDEIUGCINLYWIA-UHFFFAOYSA-N 219.244 1.296 0 40 BDAB CN(C)CCCNC(=N)C(Cl)(Cl)Cl 2451454 SQDRXGGZJCQXPW-UHFFFAOYSA-N 246.569 1.875 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1COc2ccnn2C1 2069597918 XEPWNCFRSBRQPY-QMMMGPOBSA-N 239.275 1.169 0 40 BDAB O=c1cc(O[C@H]2CCSC2)nc2ccccn12 585652720 UBTYQKQALSBNKV-VIFPVBQESA-N 248.307 1.579 0 40 BDAB O=C1NC(=O)[C@]2(CCCc3ccccc32)O1 29233956 SOKLCOPCKATUMT-GFCCVEGCSA-N 217.224 1.485 0 40 BDAB in-vitro CCC[C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C 20249928 HHNRWCVGXHEGNF-RKDXNWHRSA-N 215.293 1.648 0 40 BDAB OCCCSc1nncn1-c1ccccc1 40456865 FTAXWLTULIFTFO-UHFFFAOYSA-N 235.312 1.742 0 40 BDAB C[C@H](NC(=O)c1ccc[nH]c1=O)c1cccnc1 42760132 HYRZYXHZGOZJNZ-VIFPVBQESA-N 243.266 1.261 0 40 BDAB COC(=O)CN(C)[C@@H](C)c1ccccc1OC 47887530 JDPHNZOMYFOKLP-JTQLQIEISA-N 237.299 1.861 0 40 BDAB C[C@@H]1C[C@@H]1CNC(=O)Cc1cn2ccsc2n1 43115089 NOBGANFJQXNECK-RKDXNWHRSA-N 249.339 1.711 0 40 BDAB CCC(CC)N(C)C(=O)N[C@@H](C)COC 84727518 VNPOATJOPSIIKV-VIFPVBQESA-N 216.325 1.851 0 40 BDAB CO[P@](C)(=O)c1ccc(N(C)C)cc1 1621969 NBVREGKWRATNOB-AWEZNQCLSA-N 213.217 1.932 0 40 BDAB CC[C@@H](OC[C@H](O)CN)c1ccccc1 2454838 DVMKGKGMWDJEAY-VXGBXAGGSA-N 209.289 1.474 0 40 BDAB CCCCCO[C@@H]1CCS(=O)(=O)C1 3098882 MWQYMBACUIWRKS-SECBINFHSA-N 206.307 1.380 0 40 BDAB COc1ccc(CC(=O)NC2CC2)cc1 1480313 XETPGAQRKNNBSP-UHFFFAOYSA-N 205.257 1.516 0 40 BDAB Cc1n[nH]c(=S)n1NCc1cccn1C 7601992 HBTLXGUOWAKPKG-UHFFFAOYSA-N 223.305 1.331 0 40 BDAB CCn1cc(NC(=O)NCc2ccccn2)cn1 43660357 RYPBSKYYEZXIKJ-UHFFFAOYSA-N 245.286 1.620 0 40 BDAB COCCn1c2c(c(=S)[nH]c1=O)CCC2 8737556 ISZBPALLRJGBKZ-UHFFFAOYSA-N 226.301 1.041 0 40 BDAB COc1ccc(-n2nc(C)c(C(=O)O)n2)cc1 9280274 UNJONWUJMBNBRH-UHFFFAOYSA-N 233.227 1.283 0 40 BDAB CC(C)OCCC(=O)Nc1cnn(C)c1 58290880 VZYJYSVRJAUHQI-UHFFFAOYSA-N 211.265 1.174 0 40 BDAB O=C(O)c1ccccc1-c1ccncn1 107142979 NFGNNSSFOGRWAJ-UHFFFAOYSA-N 200.197 1.842 0 40 BDAB Cc1ccc(/C=C/C(=O)N2CCN(C)CC2)o1 55008991 XJLFUWIRZUPACR-AATRIKPKSA-N 234.299 1.375 0 40 BDAB CCn1c(=N)sc2cc(C(=O)OC)ccc21 100969204 PLISOADHBQPQLW-UHFFFAOYSA-N 236.296 1.989 0 40 BDAB CC(=O)N[C@@H](C)Cc1ccc(C=O)cc1 59787061 GXVMVLSWIPHEMH-VIFPVBQESA-N 205.257 1.566 0 40 BDAB CCOC(=O)[C@@H](C)[C@H](O)C(F)(F)F 2556470 MFRIOKNLYRUYHP-WHFBIAKZSA-N 200.156 1.109 0 40 BDAB CN(C)C[C@H]1[C@@H]2C=C[C@@H]([C@H]3C[C@H]23)[C@@H]1CN(C)C 104151251 KGVJBOPFTCAGIV-QLKXBERHSA-N 234.387 1.794 0 40 BDAB N=C(N)COc1ccccc1Br 55364105 OVSVRBWIUXVJCJ-UHFFFAOYSA-N 229.077 1.764 0 40 BDAB CCONC(=O)c1cnn(-c2ccccc2)c1 12752565 OSNACQQUUDGKTL-UHFFFAOYSA-N 231.255 1.554 0 40 BDAB Cn1c(=O)n(C)c2cc(NC(=O)C3CC3)ccc21 64408158 WKJJNDRXBZUXFI-UHFFFAOYSA-N 245.282 1.226 0 40 BDAB CCCN1CCOC[C@@H]1c1c(C)nn(C)c1C 95459163 RTQCCWNNCXKYBF-GFCCVEGCSA-N 237.347 1.820 0 40 BDAB CC(C)(CC(=O)O)CC(=O)Nc1ccccn1 4678271 BMEOFXPRTHBINN-UHFFFAOYSA-N 236.271 1.911 0 40 BDAB COCCNC(=O)c1ccc(C)c(C)c1 5546712 ODTVEHNRJVPBAD-UHFFFAOYSA-N 207.273 1.680 0 40 BDAB CCO[C@@H]1CCCN(C(=O)N[C@@H](C)C2CC2)C1 84801008 JNBGSBZUEVKVIW-CMPLNLGQSA-N 240.347 1.995 0 40 BDAB OC[C@H]1CSC[C@@H](c2ccccc2)N1 68575694 UWFUIBSJCDOJPV-QWRGUYRKSA-N 209.314 1.425 0 40 BDAB in-vitro CCOCCN[C@@H](C)[C@@H](C)n1cc(C)cn1 71882257 LKXRYABZBJMOCI-NWDGAFQWSA-N 225.336 1.767 0 40 BDAB CCCc1noc(-c2cccnc2NN)n1 70451571 DDDKHYALTNXENE-UHFFFAOYSA-N 219.248 1.370 0 40 BDAB NCc1ccc(COCC(F)(F)F)nc1 87223591 OOMPGXQSDGHMQN-UHFFFAOYSA-N 220.194 1.619 0 40 BDAB in-vitro CCOC(=O)C(F)(F)[C@@H](N)c1ccccc1 94568736 NQYXLLDGNIARIB-VIFPVBQESA-N 229.226 1.885 0 40 BDAB CCCCCN1CC(=O)N[C@@H]1c1cscn1 97052922 ITXJNJBOSHHBIG-NSHDSACASA-N 239.344 1.764 0 40 BDAB COC(=O)c1cc(OC)c(N)cc1Cl 98181495 SXTDGPPXGMTYEP-UHFFFAOYSA-N 215.636 1.717 0 40 BDAB in-vitro C[S@@](=O)c1ccc(CNC2CC2)cc1 75103978 VYCJTMQOSHNHDW-AWEZNQCLSA-N 209.314 1.676 0 40 BDAB O=c1[nH]cnc2nc(NCc3ccco3)sc12 21948956 CFPPMUCGINJTJT-UHFFFAOYSA-N 248.267 1.585 0 40 BDAB CC(C)CN1C[C@@H]2CN(C(=O)C(C)C)C[C@H]2C1 63528474 XXWGTRUIMCWJKX-CHWSQXEVSA-N 238.375 1.689 0 40 BDAB O=C(O)[C@@]1(Cc2ccccc2)CCNC1 62878605 FMKXTSWVXJUTBQ-GFCCVEGCSA-N 205.257 1.293 0 40 BDAB c1ccc(OC[C@@H]2CCC[C@@]23CNCCO3)nc1 306129945 IROSTHSIRJZWMN-GXTWGEPZSA-N 248.326 1.619 0 40 BDAB COc1ccc2c(c1)[C@]1(CCN1)CCO2 306145818 RGCQWYWRDFHAIY-LBPRGKRZSA-N 205.257 1.666 0 40 BDAB Cn1nc(N)cc1COC1CCCCC1 408715963 HHBXWDLWIKBIJA-UHFFFAOYSA-N 209.293 1.852 0 40 BDAB CC(=O)OCC(=O)c1ccc(OC(C)=O)cc1 33506662 UYGKCTFMRDCXJL-UHFFFAOYSA-N 236.223 1.358 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@H]1COCCO 79390467 KJJZXULSEAOJAA-SNVBAGLBSA-N 245.319 1.395 0 40 BDAB COC(=O)[C@H]1CCCN1C(=O)C1CCCC1 32218287 PFPDRZJMUMESFL-SNVBAGLBSA-N 225.288 1.341 0 40 BDAB COC(=O)c1cc(Cl)cc(C=O)c1O 39408069 BKMPCMXOQXGTJN-UHFFFAOYSA-N 214.604 1.645 0 40 BDAB Cc1n[nH]c(C)c1CCN1CCCC1=O 72329926 WWCRMPMQEOIWFC-UHFFFAOYSA-N 207.277 1.191 0 40 BDAB O=C(O)CO[C@H]1CCN(Cc2ccccc2)C1 79390228 PGGZRWSCNXNNSO-LBPRGKRZSA-N 235.283 1.362 0 40 BDAB OCc1nccc(Br)c1Cl 79007117 KJFSHNFZQBBUED-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB COc1ccc(CCC(=O)O)c(F)c1F 39712924 VSJFQXDRFFHUMO-UHFFFAOYSA-N 216.183 1.991 0 40 BDAB COCC(=O)N(C)Cc1nc2ccccc2[nH]1 45069726 GYPDEGMCCYACRH-UHFFFAOYSA-N 233.271 1.168 0 40 BDAB Cc1cc(O)n2nc([C@@H]3CCCCN3)cc2n1 226077064 XLLJVCNAXMYRBA-VIFPVBQESA-N 232.287 1.558 0 40 BDAB Brc1nc2c(s1)CCNC2 82367855 ZZVBVXMFILNMNO-UHFFFAOYSA-N 219.107 1.551 0 40 BDAB C[C@H](N)C1CCN(CC(F)(F)F)CC1 82474940 BUKCQFLBXVFHIQ-ZETCQYMHSA-N 210.243 1.608 0 40 BDAB O=C(O)C[C@H](C(=O)O)c1ccc2c(c1)OCO2 41279699 ZIRWLKGPGSMWRY-ZETCQYMHSA-N 238.195 1.058 0 40 BDAB COc1ncc(NC(=O)c2ccccc2)cn1 85471957 PIGKEHYTZKUUNF-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB NN[C@H](c1ccncc1)c1ccccn1 199534573 MLYAIXPNTFGRQQ-LLVKDONJSA-N 200.245 1.029 0 40 BDAB CCS(=O)(=O)c1sc(N)nc1C1CC1 96533036 GJHVYDUSRFFTMM-UHFFFAOYSA-N 232.330 1.396 0 40 BDAB CCCS(=O)(=O)NC[C@]1(C)CCCC[C@@H]1O 96451102 LEKWQYSTPSWUPF-QWRGUYRKSA-N 249.376 1.257 0 40 BDAB O=C1NCc2cc(Br)c(F)cc21 238540309 FMVCUEKYFJWKJJ-UHFFFAOYSA-N 230.036 1.832 0 40 BDAB C[C@@H]1CCC[C@H](CN2C(=O)CCC2=O)C1 96005587 UHMISOIGEBOPEN-ZJUUUORDSA-N 209.289 1.962 0 40 BDAB NC1CCN(c2cc(C3CC3)[nH]n2)CC1 96517179 RWDNJYSCELQZTA-UHFFFAOYSA-N 206.293 1.215 0 40 BDAB C[C@H](O)CN[C@H]1CSCCc2ccccc21 95419034 PJMILUCFVQNPJP-GWCFXTLKSA-N 237.368 1.987 0 40 BDAB c1ccc(N2CCC[C@]3(CNCCO3)C2)cc1 96226217 GNTCZIOTMHGZAK-AWEZNQCLSA-N 232.327 1.645 0 40 BDAB COc1ccc(C)nc1NC(=O)[C@@H](C)OC 96445640 PWSHUZRYFXUWLM-MRVPVSSYSA-N 224.260 1.372 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](N)C[C@H]2C1 95743479 LLTJKZQPTQJCDC-VWYCJHECSA-N 240.347 1.981 0 40 BDAB CC(=O)OCC(=O)c1ccc(C)cc1F 379894581 GJXFGODEJMNOGI-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB CC(C)Cn1cc(CN(C)[C@@H]2CCNC2)cn1 564969593 UVPDPRIPCBMCPA-CYBMUJFWSA-N 236.363 1.333 0 40 BDAB N[C@@H]1C[C@@H](OCc2ccccc2)C[C@H]1O 575440820 JCGDAFGJVGSHBY-IJLUTSLNSA-N 207.273 1.054 0 40 BDAB COC(=O)[C@@H](C)NC(=O)c1ccc(C)cc1 1452388 CTLUSWRBHZCLEM-SECBINFHSA-N 221.256 1.286 0 40 BDAB COc1cc(N)c(C(=O)O)cc1OC(F)F 37289811 NMVWLHHXAMIXCH-UHFFFAOYSA-N 233.170 1.577 0 40 BDAB in-vitro CCOc1ccc(NC(=O)NCCO)cc1C 49301021 AIMFCPPIJYDBOZ-UHFFFAOYSA-N 238.287 1.508 0 40 BDAB COc1ccc(C[C@@]2(O)CCNC[C@@H]2C)cc1 1083806293 DWDRZTHIFMVWRW-FZMZJTMJSA-N 235.327 1.598 0 40 BDAB CCC(C)(C)NC(=O)NCCCOC 75093307 AYNBFFAHGRHNLM-UHFFFAOYSA-N 202.298 1.511 0 40 BDAB COc1ccc(N(C)C(=O)c2cc(C)on2)cn1 58270946 VFURWCQNKPPCOL-UHFFFAOYSA-N 247.254 1.663 0 40 BDAB c1cc(O[C@H]2CCCNC2)c2cn[nH]c2c1 80442807 STOFNJTWRGUZBE-VIFPVBQESA-N 217.272 1.694 0 40 BDAB in-vitro O=C(c1ccco1)N1C[C@H]2CN(C3CC3)C[C@@H]2C1 585383064 ZMTPMOQBWMLNRH-GHMZBOCLSA-N 246.310 1.446 0 40 BDAB COc1ccc(N[C@@H]2CCN(C3CC3)C2=O)cn1 89466841 DKXJLOJVPLLRHI-LLVKDONJSA-N 247.298 1.265 0 40 BDAB NCCc1nnc(-c2ccc(F)cc2)o1 11585762 OYZTXCWPJAPELQ-UHFFFAOYSA-N 207.208 1.377 0 40 BDAB in-vitro CCOC(=O)c1ccc(F)c2cncn12 606302271 AREBVRIHBMCAHY-UHFFFAOYSA-N 208.192 1.650 0 40 BDAB O=C(OC[C@H]1CCCO1)c1ccccc1O 1695143 VNDLMXQTZJPTOR-SECBINFHSA-N 222.240 1.728 0 40 BDAB in-vitro CCOC(=O)CCOc1cccc(N)c1 1671274 HWUAYOXGEBQIBL-UHFFFAOYSA-N 209.245 1.601 0 40 BDAB O=C1NCCC[C@@H]1Oc1ncc(Cl)cc1F 585651782 QCYVQBHNMMYAAI-QMMMGPOBSA-N 244.653 1.532 0 40 BDAB CCOC(=O)C(F)(F)[C@@H](O)c1ccccn1 34257073 YNQJYYXTYCMVQM-QMMMGPOBSA-N 231.198 1.313 0 40 BDAB COc1cc(CN)cc(Cl)c1OC 11957017 IKJBHLQFXPEZOC-UHFFFAOYSA-N 201.653 1.816 0 40 BDAB in-vitro O=C(O)C1=NO[C@@H](c2cccc(F)c2)C1 12399094 ZCNZQAKXRVSUJS-SECBINFHSA-N 209.176 1.728 0 40 BDAB CC(C)C[C@H](N)C(=O)N1CCC[C@@H](C)C1 19422184 KDRVLCAYVALHSW-MNOVXSKESA-N 212.337 1.618 0 40 BDAB Cc1cccc2c(C(=O)C(=O)O)c[nH]c12 19772472 WSKDWJOMOJXNAC-UHFFFAOYSA-N 203.197 1.744 0 40 BDAB CC(=O)Oc1cccc(F)c1OC(C)=O 165649 SFTJLHYKOIAVMI-UHFFFAOYSA-N 212.176 1.676 0 40 BDAB CC[C@H](C)NS(=O)(=O)c1cccc(F)c1 24002620 MPUGHUQPPKUEFJ-QMMMGPOBSA-N 231.292 1.903 0 40 BDAB COc1ccc(CN2CCC[C@@H]2C(N)=O)cc1 122565876 CRTYLDRABKGZEG-GFCCVEGCSA-N 234.299 1.145 0 40 BDAB O=C(NC[C@@H]1CCCO1)[C@H]1Cc2ccccc2O1 12973977 SVBQTSDTNNYHAO-WCQYABFASA-N 247.294 1.285 0 40 BDAB CC(C)(C)c1ccc(OC[C@@H]2CCCN2)nn1 585652753 VHSCFAAWAOVEFX-JTQLQIEISA-N 235.331 1.905 0 40 BDAB C[C@@H](CN1CCOCC1)OC(=O)c1ccccc1 20103104 GDXXTFIKRQSFJW-LBPRGKRZSA-N 249.310 1.564 0 40 BDAB CC[C@H]1CO[C@H](C)CN1Cc1cc(C)on1 40473983 ATKXBYDWVGRQBY-PWSUYJOCSA-N 224.304 1.982 0 40 BDAB COCCN(Cc1ccccc1)S(C)(=O)=O 40468858 BKROMYHFCVFVLG-UHFFFAOYSA-N 243.328 1.095 0 40 BDAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)C=N1 31819861 WTIULJWJWHZPQJ-SNVBAGLBSA-N 214.224 1.596 0 40 BDAB CC(C)CSCC(=O)Nc1cn[nH]c1 40525083 AEHSEKMJVMAVEM-UHFFFAOYSA-N 213.306 1.737 0 40 BDAB C1C[C@@H](c2noc([C@@H]3C[C@H]4CC[C@H]3O4)n2)CO1 101619186 DTMVLNFCRNLPQZ-ZYUZMQFOSA-N 236.271 1.608 0 40 BDAB Cc1ccc(C)c(C(=O)N(C)CCO)c1 32719806 GNODUWBFSSIUOG-UHFFFAOYSA-N 207.273 1.368 0 40 BDAB CC(=O)Nc1ccccc1N1CCOCC1 346535 SDWSFRAJHDWPOA-UHFFFAOYSA-N 220.272 1.482 0 40 BDAB COC(=O)C1CCN(C(=O)C2CCC2)CC1 33028984 XRRFSVZPCDXJJA-UHFFFAOYSA-N 225.288 1.198 0 40 BDAB CC(C)C(=O)NCc1cn2ccccc2n1 22024415 JEIHVQMVYOFMAY-UHFFFAOYSA-N 217.272 1.607 0 40 BDAB Nc1cccc(Cl)c1N1CCC(O)CC1 22221931 AXCGVJUKYUDIIH-UHFFFAOYSA-N 226.707 1.883 0 40 BDAB O=C(O)C[C@H]1CCCN1C(=O)c1ccccc1 42144176 UCCFPNVTLCFNCA-LLVKDONJSA-N 233.267 1.766 0 40 BDAB COc1ccc(NS(C)(=O)=O)c(OC)c1 29503 WUTWZBKUZWSUDL-UHFFFAOYSA-N 231.273 1.075 0 40 BDAB O=C1NC(=O)[C@@H](c2ccc(Cl)c(Cl)c2)N1 1646549 UZHGPHDIPRADRK-SSDOTTSWSA-N 245.065 1.874 0 40 BDAB COc1ccc(C=O)c(NC(C)=O)c1OC 1683512 NZMMPTTVZFKIIE-UHFFFAOYSA-N 223.228 1.475 0 40 BDAB COc1cccc(-c2noc(CN)n2)c1OC 34797626 DDXSUGSXUJIFSZ-UHFFFAOYSA-N 235.243 1.213 0 40 BDAB CCC(C)(C)NC(=O)COC(=O)c1ccco1 4900841 ZRHTYBUMDMBHIN-UHFFFAOYSA-N 239.271 1.741 0 40 BDAB Nc1cccc(-c2nnc3n2CCC3)c1 12505824 GJIRFKWMLBFRHV-UHFFFAOYSA-N 200.245 1.474 0 40 BDAB in-vitro COC(=O)C1=C[C@@H]2C[C@@H]1[C@]13O[C@]21[C@H]1C=C[C@H]3C1 101050134 BZEWGLLZWGCJIE-UZHKCOJDSA-N 230.263 1.449 0 40 BDAB Cc1cnc(CN2CCC[C@H]2c2nncn2C)o1 95453471 SSYLLCSEBKHVHD-JTQLQIEISA-N 247.302 1.449 0 40 BDAB Cc1nnc2ccc(C(=O)N3CCC3(C)C)cn12 95400092 OYHKWNYZZJNEAV-UHFFFAOYSA-N 244.298 1.662 0 40 BDAB N[C@@H](c1ccccc1)c1noc(C2CC2)n1 36764021 CPZBWMPDBSVSER-JTQLQIEISA-N 215.256 1.995 0 40 BDAB in-vitro COCC(=O)N[C@H](C)c1ccc2c(c1)OCO2 27697041 ZDTAUCABGGVFOF-MRVPVSSYSA-N 237.255 1.239 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1ccc(=O)[nH]c1 37022036 QUXPNQHWHHIQFI-LLVKDONJSA-N 234.299 1.780 0 40 BDAB CC(C)n1[nH]cc/c1=N\C(=O)N1CCCC1 102794851 LZBUVJCWEYZYKD-JLHYYAGUSA-N 222.292 1.514 0 40 BDAB O[C@H](COC[C@@H]1CC=CCC1)Cn1ccnc1 27332982 WLCNTRVFLVTYKG-OLZOCXBDSA-N 236.315 1.617 0 40 BDAB C[C@H](c1ccc(F)c(Cl)c1)N(C)CC(N)=O 48872025 HDKZRMDTHYTMLO-SSDOTTSWSA-N 244.697 1.957 0 40 BDAB Cc1sc2ncnc(-n3cncn3)c2c1C 39294110 VSHITTLHDGYBTF-UHFFFAOYSA-N 231.284 1.889 0 40 BDAB NC(=O)c1sc(=S)n(C2CC2)c1N 13731532 CYBDLNFNTRTYBM-UHFFFAOYSA-N 215.303 1.295 0 40 BDAB NC(=O)c1ccc(N2CCCCCC2)c(N)c1 9239575 KVWYUKYXYHXEAU-UHFFFAOYSA-N 233.315 1.748 0 40 BDAB OCc1ccccc1-c1cncc(O)c1 65337741 CWUZPQHURDFIBI-UHFFFAOYSA-N 201.225 1.947 0 40 BDAB CN(C)NC(=S)Nc1ccccc1F 4549585 YKBQAODIOJCYPR-UHFFFAOYSA-N 213.281 1.589 0 40 BDAB CCOC(=O)[C@H]1CCCN(CC(F)(F)F)C1 20348963 CVCURFIHQGOGMI-QMMMGPOBSA-N 239.237 1.824 0 40 BDAB Cc1csc(NC(=O)C2=COCCO2)n1 15007763 LTYVELYPCVWMGX-UHFFFAOYSA-N 226.257 1.278 0 40 BDAB CCn1c(=O)[nH]c2cc(C(=O)O)ccc21 19843491 JGHIRRNBELFNCN-UHFFFAOYSA-N 206.201 1.048 0 40 BDAB O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1ccncc1 95961762 SHIYTWOSHQXLME-VHSXEESVSA-N 234.255 1.065 0 40 BDAB CCOC(=O)[C@@H]1CC(Br)=NO1 90464209 OXBIKTVOBKHIME-BYPYZUCNSA-N 222.038 1.047 0 40 BDAB in-vitro O=CN1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F 408751329 DXCCLCQIWTVMDM-POYBYMJQSA-N 236.193 1.256 0 40 BDAB Cc1ccc(N[C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C 16133940 AOQSVYINZVHXNI-UPJWGTAASA-N 237.299 1.184 0 40 BDAB CCCNc1nc2ccccc2c(=O)[nH]1 17862571 KCSKLFOUSOPWDI-UHFFFAOYSA-N 203.245 1.745 0 40 BDAB COc1cccc(C(=O)Nc2nonc2C)c1 8915689 RVMMMNRYDDCTJT-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB Cc1cccc(OC2(C(=O)O)CCNCC2)c1 72233412 RHCYGJZBJOUBMT-UHFFFAOYSA-N 235.283 1.581 0 40 BDAB CC(C)(C)OC(=O)N1CC=C(CCN)CC1 84253312 NIXOPAWMUCDROQ-UHFFFAOYSA-N 226.320 1.902 0 40 BDAB in-vitro Cc1n[nH]cc1CNCCCn1cccn1 97159847 GUCMFNKSCWQCDQ-UHFFFAOYSA-N 219.292 1.095 0 40 BDAB CC(=O)N1CCN[C@H](c2ccccc2F)C1 72343994 KKRRHAWZCKQGCT-LBPRGKRZSA-N 222.263 1.319 0 40 BDAB C[C@@H](CC(N)=O)NCC1(c2ccccc2)CC1 84636694 BUPQKIPWYAZKPM-NSHDSACASA-N 232.327 1.572 0 40 BDAB CC(=O)Nc1ccc2sc(NN)nc2c1 22124775 SPTXUCPYNBFVFV-UHFFFAOYSA-N 222.273 1.540 0 40 BDAB Nc1nnc(-c2ccnn2CC(F)F)s1 408717467 BMAGNQHCORMLRW-UHFFFAOYSA-N 231.231 1.249 0 40 BDAB O=S(=O)(NC1CC1)c1ccc2c(c1)CCN2 34955558 ZAKRUPZGGTYJID-UHFFFAOYSA-N 238.312 1.095 0 40 BDAB CSC(=S)NCCNC(=S)SC 4293383 KUUUDIJBRGBBNC-UHFFFAOYSA-N 240.444 1.461 0 40 BDAB biogenic CCCOCc1nc(CCCN)cs1 218315136 LSHNRWVVZBYMIK-UHFFFAOYSA-N 214.334 1.961 0 40 BDAB CCNS(=O)(=O)c1cccc(CSC)c1 72240370 IOAWOYRIDITFQD-UHFFFAOYSA-N 245.369 1.848 0 40 BDAB Cn1cnnc1[C@H]1CCN(Cc2ccccc2)C1 72359871 ANIZRBZEHSQYAW-ZDUSSCGKSA-N 242.326 1.805 0 40 BDAB COc1ccc(C[C@@H]2CNCCO2)cc1Cl 71550879 MBNHCKQHQGQIOP-SNVBAGLBSA-N 241.718 1.880 0 40 BDAB CCOC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 34537253 OCBHSKZFBQASCP-LLVKDONJSA-N 249.266 1.827 0 40 BDAB CC(=O)N1CCC[C@H](c2cncc(N(C)C)n2)C1 72187700 YBUGNVNXOLJWQB-NSHDSACASA-N 248.330 1.269 0 40 BDAB CSc1nc2ccccc2c(=O)n1O 32117878 RJDDDALULZALFQ-UHFFFAOYSA-N 208.242 1.356 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H](C)n1cccn1 32765588 UFXAACBWQLOZPN-QWRGUYRKSA-N 221.304 1.845 0 40 BDAB CN1C(=O)CCc2cc(SCCN)ccc21 218811640 UCQIPWDPUSHONZ-UHFFFAOYSA-N 236.340 1.646 0 40 BDAB CN1CCC[C@H]1c1cccc(N2CCOCC2)n1 72386615 YXYKJCGTTODPQW-ZDUSSCGKSA-N 247.342 1.685 0 40 BDAB O=C(Nc1ccc(Cl)c(F)c1)c1cn[nH]n1 48937176 CUBDIVXRUYYUQC-UHFFFAOYSA-N 240.625 1.850 0 40 BDAB CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1 47318322 MXDOVMAGVMZRFT-UHFFFAOYSA-N 243.266 1.704 0 40 BDAB OC[C@@H]1CCC[C@@H]1NC1CCSCC1 89598010 VRQHIUTVTHDWHE-ONGXEEELSA-N 215.362 1.633 0 40 BDAB CCOC(=O)c1ccccc1O[C@H]1CCCNC1 42775515 AGBPHKZAELDPIP-NSHDSACASA-N 249.310 1.994 0 40 BDAB CCn1ccnc1S(=O)(=O)CCOC(C)C 83025189 QKHQTXCFJCTTDZ-UHFFFAOYSA-N 246.332 1.102 0 40 BDAB CCCNC(=S)Nc1cc(OC)ncn1 225181200 LIWQSOYYISYFMR-UHFFFAOYSA-N 226.305 1.182 0 40 BDAB CC(C)Oc1ccccc1C[C@H](N)C(=O)O 44284547 NOUCVJDBQYRKBX-JTQLQIEISA-N 223.272 1.428 0 40 BDAB C[C@]1(c2ccccc2)OCCO[C@@H]1C(=O)O 96509489 ULBIDKSLVCYASV-ZYHUDNBSSA-N 222.240 1.402 0 40 BDAB CCOCCNC(=O)Nc1ccncc1C 96489254 GPTFDRFPIPNZFL-UHFFFAOYSA-N 223.276 1.548 0 40 BDAB Cn1cccc1[C@@H](O)c1ccc2c(c1)OCO2 95728652 YFKMQYZPXSNVLV-ZDUSSCGKSA-N 231.251 1.836 0 40 BDAB Cc1cc(C)nc(N2C[C@H](C)O[C@H](C)C2)n1 97091446 FOBLDEOSFHRALC-PHIMTYICSA-N 221.304 1.707 0 40 BDAB Nc1nc2c(C(F)(F)F)cccn2n1 91692713 PKBQGDUCEDDCDS-UHFFFAOYSA-N 202.139 1.330 0 40 BDAB O=C(O)c1ccc2c(=O)n3c(nc2c1)SCC3 96517300 YWIPMDMDQDWJKY-UHFFFAOYSA-N 248.263 1.200 0 40 BDAB CCC[C@H](C)N1C[C@@H](C)O[C@@H](COC)C1 249280703 MQHUJUREPHNFRA-QJPTWQEYSA-N 215.337 1.911 0 40 BDAB CCn1nccc1CNc1cnn(CCF)c1 256052922 PEMDEGLPPDCZBZ-UHFFFAOYSA-N 237.282 1.681 0 40 BDAB Cc1ncn(CCOCC(F)F)c(=O)c1C 252486706 HOWGTSQKRFHDCS-UHFFFAOYSA-N 232.230 1.142 0 40 BDAB O=C(COCC1CC1)Nc1ccc(C(=O)O)cc1 262179739 WLFVRGOFYWPGRW-UHFFFAOYSA-N 249.266 1.750 0 40 BDAB CCN(C)C(=O)c1c(N)cnn1C1CCCC1 685936236 MFGRJSIFHSBPJF-UHFFFAOYSA-N 236.319 1.672 0 40 BDAB CCOCC(=O)Nc1ccc(C(=O)O)c(C)c1 44749920 LSBLQPMASHRJTB-UHFFFAOYSA-N 237.255 1.668 0 40 BDAB C[C@H](CCN)N(C)C(=O)OC(C)(C)C 62152124 XFKPVODVJHKDHG-MRVPVSSYSA-N 202.298 1.591 0 40 BDAB Oc1cc(Br)cc(O)c1F 79019626 CQXAFELRNPEOTP-UHFFFAOYSA-N 206.998 1.999 0 40 BDAB Cc1cccc(-c2nc(N)nc(N)n2)c1C 394881 YFBSZCQUUOENGN-UHFFFAOYSA-N 215.260 1.320 0 40 BDAB CC(C)NC(=S)NC[C@H]1CCCO1 13818766 CCDKMDSIXOCBCA-MRVPVSSYSA-N 202.323 1.038 0 40 BDAB CNC(=O)Nc1ccc2snnc2c1 5152123 QHDYQMXBFJXZDP-UHFFFAOYSA-N 208.246 1.443 0 40 BDAB NCc1nnc(-c2ccc(Cl)cc2)o1 11585627 GUHNHFQYQWJSBL-UHFFFAOYSA-N 209.636 1.849 0 40 BDAB CC(C)(C)OC(=O)NC12CCC(N)(C1)C2 12506821 BNNXJCJQIVVPTF-UHFFFAOYSA-N 212.293 1.535 0 40 BDAB C[C@@H]1C[C@@H]2c3ccccc3N[C@H]2C(=O)N1 13427273 LMYZJBVDFKQCJV-BCMRRPTOSA-N 202.257 1.473 0 40 BDAB C[C@@H]1CCCCN1C(=O)CC1CCNCC1 19483839 AZTYLAURSGBYRB-LLVKDONJSA-N 224.348 1.777 0 40 BDAB CCNC(=O)CCn1ccc2ccncc21 19529347 BPKPZTYGYHOWKY-UHFFFAOYSA-N 217.272 1.563 0 40 BDAB CN1CCN(c2cc(Cl)ccn2)CC1 19872666 BBDHKWCMWGAMJC-UHFFFAOYSA-N 211.696 1.487 0 40 BDAB CN1C[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C1 200927576 ULEOUCZGLWBLDZ-QWRGUYRKSA-N 240.347 1.948 0 40 BDAB COc1ccc([C@@H](N)CN2CCCC2)cc1 19254946 PCUWBOCJLTYKKA-ZDUSSCGKSA-N 220.316 1.791 0 40 BDAB in-vitro Cc1ccccc1NC(=O)CNC[C@@H]1CCCO1 20055652 NPRSRDVKENPKIM-LBPRGKRZSA-N 248.326 1.702 0 40 BDAB O=C(CCc1cccc(F)c1)Nc1nc[nH]n1 26259826 VVYAOJCXHVRHKK-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB COCCNC(=O)c1cccc(N(C)C)c1 28650573 OPTQFVXUUMDMLH-UHFFFAOYSA-N 222.288 1.129 0 40 BDAB Cc1[nH]c(N)nc(=O)c1CCCc1ccccc1 17025520 GVJYXSGIXSXIRP-UHFFFAOYSA-N 243.310 1.836 0 40 BDAB C[C@@H](O)CNc1ncnc2ccccc12 6443056 ZAPZKLASNBNEGZ-MRVPVSSYSA-N 203.245 1.423 0 40 BDAB Cc1cc(NC(=O)c2c(C)noc2C)n(C)n1 40072596 WRRKHCRVIPIZSH-UHFFFAOYSA-N 234.259 1.586 0 40 BDAB COC(=O)N(C)CC(=O)N(C)C1CCCCC1 40540637 UNNHSEVJVKWUQT-UHFFFAOYSA-N 242.319 1.476 0 40 BDAB Nc1ccccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 100915981 XKMQFPCFHMFRSP-AOOOYVTPSA-N 242.278 1.724 0 40 BDAB CCN(CC)C(=O)N1CCOC[C@H]1C 40634212 YIISLKCTNUCXAE-SECBINFHSA-N 200.282 1.169 0 40 BDAB c1ccc(CNCC2CCOCC2)nc1 51924456 HMTQHKFFVBSHFQ-UHFFFAOYSA-N 206.289 1.598 0 40 BDAB CC(=O)N[C@H]1C(=O)N(CC(C)C)c2ccccc21 541396 UKBCDPWNBNVVCE-CYBMUJFWSA-N 246.310 1.866 0 40 BDAB Cc1noc(C)c1C(=O)N[C@@H](C)Cn1ccnc1 42513768 CNDKGVBIYGELGM-QMMMGPOBSA-N 248.286 1.306 0 40 BDAB NC(=O)c1snnc1-c1ccccc1 139077 AEVRTCCOTSBSGD-UHFFFAOYSA-N 205.242 1.304 0 40 BDAB CC(C)C(=O)Nc1nnc([C@@H]2CCCO2)s1 150322 UBZAQRIGLKOVAH-ZETCQYMHSA-N 241.316 1.984 0 40 BDAB c1ccc(CN2C[C@H]3CNC[C@@H](C3)C2)cc1 405305 KAAITWOSDOCHEH-ZIAGYGMSSA-N 216.328 1.728 0 40 BDAB CC(C)(C)c1nc2ccccc2c(=O)n1N 484605 HWAHXJNMSCHRJH-UHFFFAOYSA-N 217.272 1.408 0 40 BDAB Cc1c([C@@H]2CC(=O)NC2=O)c2ccccc2n1C 2046700 KRLNMNCESXDUSP-JTQLQIEISA-N 242.278 1.617 0 40 BDAB CN(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 3186780 ZVWSPVSUNHWYMN-NSHDSACASA-N 231.361 1.438 0 40 BDAB COc1ccccc1[C@@H]1NN=C2NC(=O)S[C@@H]21 6259593 CEZDJNQMGOMWAS-DTWKUNHWSA-N 249.295 1.478 0 40 BDAB C[C@@H]1OCC[C@H]1NC(=O)c1ccc(O)cc1F 97100824 MNYGERJWWZGLGV-WRWORJQWSA-N 239.246 1.439 0 40 BDAB CSc1nc2ncc(C(C)=O)c(C)n2n1 8570243 KXLXFSXGNMWWNP-UHFFFAOYSA-N 222.273 1.357 0 40 BDAB Cc1ccccc1CNC(=O)C(=O)NC(C)C 8782381 FWCUUVLHFWTDPN-UHFFFAOYSA-N 234.299 1.136 0 40 BDAB Cc1cc(C)n(CC(C)C)c(=O)c1C(N)=O 59841911 CGFSQQFRSACLRA-UHFFFAOYSA-N 222.288 1.220 0 40 BDAB C[C@H](CNC(=O)c1ccco1)N1CCCC1 36076945 PXQOZYWAWDTRNM-SNVBAGLBSA-N 222.288 1.494 0 40 BDAB COC(=O)CN(Cc1ccco1)C1CC1 45004970 BIDOPNFMXBAURO-UHFFFAOYSA-N 209.245 1.417 0 40 BDAB O=C1O[C@]2(CCCNC2)c2ccccc21 66347995 TZVXKRQCQSKVAY-LBPRGKRZSA-N 203.241 1.436 0 40 BDAB CN1C(=O)C=C(Nc2ccc(N(C)C)cc2)C1=O 11613078 NKFLYQNIDOHGJS-UHFFFAOYSA-N 245.282 1.047 0 40 BDAB CC(C)Nc1cccc(-c2nnnn2C)c1 36974003 RQZAIRQETPKRHK-UHFFFAOYSA-N 217.276 1.697 0 40 BDAB CCc1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)[nH]n1 97251288 PSASPCGJZPRETQ-IUCAKERBSA-N 237.303 1.222 0 40 BDAB Cc1cccc(C(=O)OCC(=O)NC2CC2)c1O 2643242 WREFZGQBYCAPLI-UHFFFAOYSA-N 249.266 1.136 0 40 BDAB O=C(OCc1ccccc1)N1C[C@H]2C[C@H]1C[C@@H]2O 100073596 MBWICDZTOSCKLV-AGIUHOORSA-N 247.294 1.778 0 40 BDAB Cc1c(C(=O)O)sc(=O)n1C(C)C 62466557 QNXZFIHMJJRTID-UHFFFAOYSA-N 201.247 1.497 0 40 BDAB NC(=O)C1CCN(c2nc3ccccc3o2)CC1 12971360 UCNFQBRESPCPKB-UHFFFAOYSA-N 245.282 1.530 0 40 BDAB CCCn1cc(CN2CCCNCC2)cn1 71382304 HHMVPZMWMBMOQZ-UHFFFAOYSA-N 222.336 1.088 0 40 BDAB in-vitro Cc1ccc(CNC(=O)CCn2cccn2)s1 49071310 HEAFAMXLLBVYTO-UHFFFAOYSA-N 249.339 1.960 0 40 BDAB C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccco1 49091461 OFCPXDBBGLJOAX-RKDXNWHRSA-N 236.271 1.006 0 40 BDAB O=C(O)c1nc[nH]c1C(=O)Nc1ccccc1 4066912 JRYSJLPNUUHTER-UHFFFAOYSA-N 231.211 1.360 0 40 BDAB CC(=O)c1c(C)nn(C[C@@H](C)C(=O)O)c1C 4502554 SAMRRADEFYZVRK-ZCFIWIBFSA-N 224.260 1.423 0 40 BDAB C[C@H](N)[C@H]1Oc2ccccc2OC1(C)C 5721710 IQXOOOASMXLSJR-GZMMTYOYSA-N 207.273 1.952 0 40 BDAB CCN(C[C@@H]1CCOC1)C(=O)c1cc(C)n[nH]1 68214627 VFEOQZAUATWYIW-JTQLQIEISA-N 237.303 1.217 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)N[C@H](C)C2)n1C 70076536 IVEFZAOIRNPYBZ-AOOOYVTPSA-N 235.331 1.156 0 40 BDAB COCc1nsc(N[C@H](C)[C@H]2CCCO2)n1 91427149 TVMADVADYUYYMO-HTQZYQBOSA-N 243.332 1.664 0 40 BDAB CCOC(=O)[C@@H]1CS[C@@H](c2ccco2)N1 98072839 VLLJFQQDSAQOFZ-CBAPKCEASA-N 227.285 1.546 0 40 BDAB CN(C)S(=O)(=O)c1cccc(Cl)c1F 70226752 ZVKYGHYRLWXCRG-UHFFFAOYSA-N 237.683 1.729 0 40 BDAB in-vitro Cc1nc(C(=O)N2CCCC2)c(C)s1 82264779 BRAPKXFMPGACJU-UHFFFAOYSA-N 210.302 1.996 0 40 BDAB CNC(=O)c1cc(C)c2nc(N)sc2c1 20154865 MBYCEVZXOQQENG-UHFFFAOYSA-N 221.285 1.547 0 40 BDAB CCN(C[C@H](C)C(=O)O)C(=O)c1ncoc1C 97035997 WQWSBMHKCRFMHE-ZETCQYMHSA-N 240.259 1.166 0 40 BDAB CS(=O)(=O)NCCSc1ccc(F)cc1 69737319 IYIPUZFNEWSFAC-UHFFFAOYSA-N 249.332 1.467 0 40 BDAB CCNC(=O)N[C@@H]1CCN(c2ccccc2)C1 72270020 UXWJMFOBCGWVBI-LLVKDONJSA-N 233.315 1.584 0 40 BDAB C[C@H]1CN(C)CCN1C(=O)Nc1nccs1 89938246 UQLUKHCXVURCGH-QMMMGPOBSA-N 240.332 1.311 0 40 BDAB COC(=O)Oc1cc(C(=O)O)ccc1O 38338014 BOHNOQOJCYOECN-UHFFFAOYSA-N 212.157 1.236 0 40 BDAB C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12 38847051 XRIARWQZLGCQDM-ONGXEEELSA-N 245.330 1.392 0 40 BDAB c1cc(-c2cn[nH]c2[C@@H]2CCCNC2)on1 72233350 JSCXMDBBGJPRRS-MRVPVSSYSA-N 218.260 1.532 0 40 BDAB CC(C)(C)N1CCC[C@@](C)(C(=O)O)S1(=O)=O 1535641901 POPBOQMJICJEBP-JTQLQIEISA-N 249.332 1.054 0 40 BDAB Nc1nccc([C@@H]2CCCN2c2ncccn2)n1 72357225 BTVBSVPDXRZBGB-JTQLQIEISA-N 242.286 1.190 0 40 BDAB CN1CCc2sc(Br)nc2C1 75842535 GKLJWYUFEQPLBO-UHFFFAOYSA-N 233.134 1.894 0 40 BDAB O=C(O)c1cc(=O)oc2ccc(F)cc12 72220911 QNVSUMKLFPHKMS-UHFFFAOYSA-N 208.144 1.630 0 40 BDAB C[C@@H]1C[C@H]1c1nnc2ccc(Cl)nn12 36903746 WQUSSIHFEIQPRI-PHDIDXHHSA-N 208.652 1.901 0 40 BDAB COc1ccccc1[C@@H]1CCCN1C=O 72221460 OQHWJTDFVDFSAZ-NSHDSACASA-N 205.257 1.989 0 40 BDAB CCOC(=O)C[C@H](C(C)C)N1CCOCC1 32599468 NQWCYWVPXINZJV-LLVKDONJSA-N 229.320 1.296 0 40 BDAB C[C@@H]1COCCN1Cc1nc(-c2ccco2)no1 44914267 PRRINLBTFDKCLJ-SECBINFHSA-N 249.270 1.550 0 40 BDAB CCNC(=O)c1ccc(NC2CC2)c(N)c1 133120468 NEAYPRAAPOYVNY-UHFFFAOYSA-N 219.288 1.593 0 40 BDAB COc1ccc(-c2[nH]ncc2N)cc1OC 84487724 XDSRZVQGQPVJIE-UHFFFAOYSA-N 219.244 1.676 0 40 BDAB OC1(Cc2ccc(Cl)cc2)CCNCC1 41246467 TUWKKISRHRSDOB-UHFFFAOYSA-N 225.719 1.997 0 40 BDAB CCCCN1C[C@H](C(=O)OCC)CC1=O 45952394 IGXPBLUJWHXYDH-SECBINFHSA-N 213.277 1.198 0 40 BDAB OC[C@H]1COc2ccc(Br)cc2C1 225805410 WPXIKIDZBUETBQ-ZETCQYMHSA-N 243.100 1.993 0 40 BDAB CSCC(=O)Nc1nc2c(s1)CCC2 48417398 XTDDJBNGUNZELY-UHFFFAOYSA-N 228.342 1.933 0 40 BDAB C=C(OC(=O)c1cccc(O)c1)C(=O)O 514287932 FNKUMPYFKZBGAV-UHFFFAOYSA-N 208.169 1.147 0 40 BDAB biogenic,in-vitro CNC[C@@H](O)c1ncccc1Br 83329100 SQXPQRXMHBEMEF-SSDOTTSWSA-N 231.093 1.097 0 40 BDAB CS(=O)(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 96510134 FXGGLOLGXPAIFL-NXEZZACHSA-N 214.261 1.726 0 40 BDAB CCOc1c(C(=O)O)cnn1CC(C)C 95096623 NKMDUNGYWSLCDH-UHFFFAOYSA-N 212.249 1.636 0 40 BDAB Cc1cnc(CNC(=O)OC(C)(C)C)[nH]1 230370597 WFZPGPUWQMRZNF-UHFFFAOYSA-N 211.265 1.743 0 40 BDAB C[C@@H]1c2ccccc2O[C@@H]1C(=O)N(C)C 95398282 DIICKORZNKHBSX-KCJUWKMLSA-N 205.257 1.639 0 40 BDAB CCC(=O)NC[C@H]1COC2(CCCCCC2)O1 95991699 XDJCBMXLLUWVHV-NSHDSACASA-N 241.331 1.979 0 40 BDAB CCOC(=O)[C@@]1(C)Oc2ccccc2N(C)C1=O 94992658 RHSFLRMQIAGENG-ZDUSSCGKSA-N 249.266 1.364 0 40 BDAB Nc1ncccc1[S@](=O)C(F)(F)F 242648974 RNSWBWKMTVYWBK-ZDUSSCGKSA-N 210.180 1.291 0 40 BDAB CC(C)Oc1c(Br)cnn1C 256051188 IBNUQFFULDLYMR-UHFFFAOYSA-N 219.082 1.970 0 40 BDAB O=Cc1ccccc1OC[C@@H](O)C1CC1 256052567 NVXAUBZPFXSPEO-LLVKDONJSA-N 206.241 1.649 0 40 BDAB NC1(c2ccc(Cl)cc2F)COC1 575468313 RZYONGRWZFARBA-UHFFFAOYSA-N 201.628 1.663 0 40 BDAB CC(C)C(=O)N1CCC[C@H]1c1nncn1C 72361247 MKORUYPFAZDONC-VIFPVBQESA-N 222.292 1.135 0 40 BDAB CCN(Cc1ccccc1C)C(=O)[C@H]1CCNC1 62113012 SGJLTVSHZVWHEX-ZDUSSCGKSA-N 246.354 1.953 0 40 BDAB NC(=O)c1cccc(NC(=O)CC2CCC2)n1 74955519 GBYLQVCWXNLKHZ-UHFFFAOYSA-N 233.271 1.309 0 40 BDAB CCc1cc(OC)cc(OC)c1C(=O)O 75619173 KDBARSHHKWJTCZ-UHFFFAOYSA-N 210.229 1.964 0 40 BDAB CCc1nsc(N2C[C@H](C)O[C@H](C)C2)n1 80761408 PZBPUSAORMEYOP-OCAPTIKFSA-N 227.333 1.714 0 40 BDAB O=C(NCC1(O)CCCCCC1)c1ccccn1 80112091 IKLLVNPCINXJGI-UHFFFAOYSA-N 248.326 1.897 0 40 BDAB COC(=O)[C@@H](C)C(=O)c1ccc(F)cc1 41219214 DMUVRJOABCBIKT-ZETCQYMHSA-N 210.204 1.818 0 40 BDAB CCn1c(CCCN)nc2ccccc21 11568676 MMPYLGDLAQYMQA-UHFFFAOYSA-N 203.289 1.948 0 40 BDAB O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ncccn1 5605203 DCQVFJIHYOTGMA-BDAKNGLRSA-N 249.270 1.306 0 40 BDAB CCNC[C@H]1COc2cccc(OCC)c2O1 5807773 WYTWFSUJPMHZBN-JTQLQIEISA-N 237.299 1.835 0 40 BDAB CC(C)C(=O)Nc1ccc(O)c(C(=O)O)c1 11638373 ZHOWEETYCQQZTA-UHFFFAOYSA-N 223.228 1.685 0 40 BDAB COC(=O)COC(=O)c1cc2ccccc2[nH]1 11831130 FDQFKZLQDWHYOH-UHFFFAOYSA-N 233.223 1.498 0 40 BDAB O=C(c1cnn(-c2ccccc2)n1)N1CCCC1 12892794 PNBAYFZJHBBOFO-UHFFFAOYSA-N 242.282 1.503 0 40 BDAB Cc1nc2cc(C(=O)NCCO)ccc2s1 16363328 SFENFCJSEAZFGW-UHFFFAOYSA-N 236.296 1.327 0 40 BDAB CCOC(=O)[C@@H](C)C[C@@H](C)C(=O)OCC 17377817 SATQNMXUZQUNEW-DTORHVGOSA-N 216.277 1.775 0 40 BDAB O=C(NCCCN1CCCC1)c1ccccc1 10449996 AOQMMUWCTVLKPT-UHFFFAOYSA-N 232.327 1.902 0 40 BDAB c1cncc(CN2CCO[C@@]3(CCCNC3)C2)c1 96100164 XRTVBCYHWFGELG-CQSZACIVSA-N 247.342 1.036 0 40 BDAB CC(C)(C)OC(=O)N[C@@H](CO)C(F)(F)F 34285693 RTJICTSWXPIQIQ-YFKPBYRVSA-N 229.198 1.434 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2[C@H]1[C@@H]2C(=O)O 100666647 GUOCNDJUQRXVIX-HLTSFMKQSA-N 241.287 1.717 0 40 BDAB in-vitro NCC1CCN(C(=O)COc2ccccc2)CC1 20182532 FMGNARXQWSFVSM-UHFFFAOYSA-N 248.326 1.263 0 40 BDAB CC[C@H](C)C(=O)N1CCC(C(=O)O)CC1 20205577 NPLJOCSZXQGUCZ-QMMMGPOBSA-N 213.277 1.356 0 40 BDAB COCCNC(=O)CSc1ccc(F)cc1 40456762 ICQHMFKQEZJAMA-UHFFFAOYSA-N 243.303 1.680 0 40 BDAB CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C12CC2 102706274 SBUPRJCPIBHZOI-ZNSHCXBVSA-N 231.295 1.592 0 40 BDAB CCN(CC)[C@H](CN)Cc1ccccc1 22920571 AIVMKJMWYKBLGW-ZDUSSCGKSA-N 206.333 1.898 0 40 BDAB in-vitro CCN(CCC(=O)OC)Cc1ccco1 42337997 LETMJYXQNLNXNP-UHFFFAOYSA-N 211.261 1.665 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc2ccccc2n1 23142718 OMZMWAWPRLSWOU-UHFFFAOYSA-N 239.238 1.605 0 40 BDAB COc1cccc(COC2CCNCC2)c1 34068146 KGJJOJBLSHYPNW-UHFFFAOYSA-N 221.300 1.964 0 40 BDAB COc1ccc([C@@H]2NC(=O)CS2)cc1OC 98921 DKHGYGOTSRVLMZ-LLVKDONJSA-N 239.296 1.565 0 40 BDAB O=C(O)[C@@H]1CS[C@H](c2ccccc2F)N1 135108 XGKPPDQTYRFBAP-DTWKUNHWSA-N 227.260 1.614 0 40 BDAB CC(C)c1ccc(C(=O)Nc2nnn(C)n2)cc1 527569 PAOSCPZIJXSYTG-UHFFFAOYSA-N 245.286 1.586 0 40 BDAB CCn1nnc(NC(=O)c2ccccc2F)n1 558518 YNKYMCHSDJTPSB-UHFFFAOYSA-N 235.222 1.084 0 40 BDAB CCCC[C@@H](N)C(=O)N[C@@H](C)c1cccnc1 37619445 XMVAHBOQEJEPLZ-CMPLNLGQSA-N 235.331 1.776 0 40 BDAB in-vitro CC(=O)NCc1cc(-c2ccccc2)no1 1398166 YMMHUSFYVDFYTO-UHFFFAOYSA-N 216.240 1.978 0 40 BDAB CCc1nnc2nc(-c3ccccc3F)[nH]n12 3159584 AVNGVFAVLFTKKG-UHFFFAOYSA-N 231.234 1.821 0 40 BDAB CNc1nc(N)nc(/C=C/c2ccccc2)n1 6639786 FJEXYCJYYJUNMS-BQYQJAHWSA-N 227.271 1.666 0 40 BDAB C[C@H]1CNCCN1C(=O)c1cccc(F)c1 54370377 UKGMMXAUFFYOBO-VIFPVBQESA-N 222.263 1.260 0 40 BDAB CC[C@H](NC(=O)c1ccccc1)C(=O)O 1718563 OACIMSFRSUBGQU-VIFPVBQESA-N 207.229 1.280 0 40 BDAB in-vitro CC(=O)Cc1cc(-c2cc(CC(C)=O)[nH]n2)n[nH]1 8565636 OOTVDZKICAQYOF-UHFFFAOYSA-N 246.270 1.063 0 40 BDAB Oc1ccccc1C1(O)C2[C@H]3C4CC5[C@H]3C1[C@H]5[C@@H]42 104202079 UUNXFWHRVDDFIT-NCUFHOTRSA-N 240.302 1.968 0 40 BDAB CC(C)S(=O)(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102382598 WGYVIEAFDYJBIC-OPRDCNLKSA-N 202.319 1.998 0 40 BDAB Cc1ccc(NC(=O)CSCCO)c(C)c1 2143846 KNWNWYDULNOMHJ-UHFFFAOYSA-N 239.340 1.967 0 40 BDAB O=c1c(-c2ccccc2)nc2c[nH]ccn1-2 100097227 PHNHMUBYYRZVPB-UHFFFAOYSA-N 211.224 1.665 0 40 BDAB Cc1ccc([C@@H](C)NC(=O)c2nccnc2N)o1 58376910 YMPBLJPOWQWHOQ-MRVPVSSYSA-N 246.270 1.451 0 40 BDAB CCn1ccc(C(=O)Nc2cc(C)ccn2)n1 27971152 MDSYKNIIGAEEIW-UHFFFAOYSA-N 230.271 1.859 0 40 BDAB CC(C)C(=O)Nc1cccc(OCC(N)=O)c1 36392650 RVUVFNAIXOVDML-UHFFFAOYSA-N 236.271 1.145 0 40 BDAB CC[C@@H](C)OCC(=O)Nc1cnccc1OC 95433610 HYIKPLFLGKEEHN-SECBINFHSA-N 238.287 1.844 0 40 BDAB CCN1CCN(CC[C@@H]2CCCNC2)CC1 51918912 SVNWUWKSUKFMLK-ZDUSSCGKSA-N 225.380 1.014 0 40 BDAB Cc1nccn1C(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 101388970 HNSBDJBHKVHXOA-NAKRPEOUSA-N 246.266 1.355 0 40 BDAB Cc1cc(O)n2nc(Cc3ccccc3)nc2n1 9041973 CKBVYPDWHOBMGT-UHFFFAOYSA-N 240.266 1.729 0 40 BDAB CN1C(=O)C[C@@H](C(=O)O)c2cccc(Cl)c21 62712376 LQLIAGCUDGAAPI-SSDOTTSWSA-N 239.658 1.875 0 40 BDAB O=C(NCc1cc[nH]n1)Nc1ccccn1 48261564 WZJPINVJNSTMEL-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB CN1CCN(Cc2csnn2)c2ccccc21 97236438 RMJISGHBTBYGND-UHFFFAOYSA-N 246.339 1.995 0 40 BDAB N[C@]1(C(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1 62713028 ASSXBMZBRHHCEP-PSASIEDQSA-N 245.200 1.975 0 40 BDAB COC(=O)c1ccccc1-c1n[nH]c(Cl)n1 61715009 DNBDSFFMMLCHQY-UHFFFAOYSA-N 237.646 1.912 0 40 BDAB O=C(NCC(F)(F)F)Nc1cc[nH]n1 49516327 QVVRMSYBQFGKRG-UHFFFAOYSA-N 208.143 1.094 0 40 BDAB O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1 4241581 YXKAESVIGMPPNB-VHSXEESVSA-N 209.220 1.213 0 40 BDAB CCC[C@@H](CC(=O)O)NC(=O)[C@@H](C)CC 97022272 FRWYLLBYNMMSFW-IUCAKERBSA-N 215.293 1.792 0 40 BDAB C1C[C@H](Nc2nnc(C3CC3)o2)CS1 307201510 DZHMNQQZFGCKQN-ZETCQYMHSA-N 211.290 1.864 0 40 BDAB Cc1ccc2c(=O)oc(=O)n(C(C)C)c2n1 66323245 ROBFHXYYOJJPTE-UHFFFAOYSA-N 220.228 1.239 0 40 BDAB Cc1nc(SCC(N)=O)nc2c1CCCC2 16266345 GBMMGGJWHXFTHC-UHFFFAOYSA-N 237.328 1.241 0 40 BDAB CCc1nn(C)cc1NC(=O)C1CCOCC1 91155447 FFAZJSPXKCJOIH-UHFFFAOYSA-N 237.303 1.348 0 40 BDAB C[C@@H](NC(=O)N1CCC[C@@H](N(C)C)C1)C1CC1 71857186 UESMMMJEPNKSFB-ZYHUDNBSSA-N 239.363 1.521 0 40 BDAB C[C@@H](c1ccc(F)cc1)N1CCC[C@@H](N)C1=O 70494979 LTCIPWRLCAOSSM-JOYOIKCWSA-N 236.290 1.836 0 40 BDAB in-vitro CCCCNC(=O)NC[C@@H](O)C(C)(C)C 71902360 LIHSJVDGKODNCX-SECBINFHSA-N 216.325 1.493 0 40 BDAB Fc1ccccc1-c1nnc2n1CCCN2 98214192 MRYZYTPKQOGKLJ-UHFFFAOYSA-N 218.235 1.900 0 40 BDAB Cc1nnnn1Cc1ccccc1Cl 95965616 RDQPIGISVOGLSS-UHFFFAOYSA-N 208.652 1.683 0 40 BDAB O=C(O)c1cccc(-c2cn3nccc3[nH]2)n1 76068524 LOFFSYNDVGQEES-UHFFFAOYSA-N 228.211 1.423 0 40 BDAB CC[C@@H](C)NC(=O)C(=O)NC1CCCCCC1 38717380 UJAHQMLJGQPZRH-SNVBAGLBSA-N 240.347 1.740 0 40 BDAB CC(C)(C)OC(=O)CC(C)(C)C(=O)O 75602540 BCUIGUVXRMEZDV-UHFFFAOYSA-N 202.250 1.829 0 40 BDAB N=C1O[C@H]2CSC[C@H]2N1C(=O)c1ccco1 35360866 SLPWGOGGROBKKO-SVRRBLITSA-N 238.268 1.171 0 40 BDAB O=c1oc(=O)n(CCC2CC2)c2ccc(F)cc12 34618569 GHLUJHVVLMJROO-UHFFFAOYSA-N 249.241 1.894 0 40 BDAB in-vitro CCNCC1(COC2CCOCC2)CC1 217796480 XSYWKWXFHCDVFR-UHFFFAOYSA-N 213.321 1.572 0 40 BDAB C[C@H](O)c1cn(Cc2ccc(F)cc2)nn1 72155782 YKRBNKUQFRWTNW-QMMMGPOBSA-N 221.235 1.519 0 40 BDAB CC(=O)N(C[C@H]1CCCCN1CCO)C(C)C 79416522 YHATVSHLKLEILE-CYBMUJFWSA-N 242.363 1.090 0 40 BDAB CC(=O)Nc1cc(N(C)C)c(N)cc1Cl 45891682 ROHUPYFUNSULTP-UHFFFAOYSA-N 227.695 1.947 0 40 BDAB O=C(O)c1c(Cl)cc(=O)n2c1CCCC2 83324425 PEBDONYUVNHJIX-UHFFFAOYSA-N 227.647 1.536 0 40 BDAB O=c1ccc2ccccc2n1C1CCNCC1 43828285 DTZMBKCXASPYTO-UHFFFAOYSA-N 228.295 1.926 0 40 BDAB CCNC(=O)c1ccc2[nH]c(Cl)nc2c1 225973477 CACJRGGTNFPXDI-UHFFFAOYSA-N 223.663 1.966 0 40 BDAB C[C@H]1CCCCN1C(=O)c1nn(C)cc1N 83744706 OFASWYBZXDTNBJ-QMMMGPOBSA-N 222.292 1.017 0 40 BDAB C[C@@H]1CC[C@H](N)CN1C(=O)OC(C)(C)C 84237589 ZKBBQGSSDAJNKG-BDAKNGLRSA-N 214.309 1.733 0 40 BDAB COc1ccc(CN[C@@H](C)CO)c(OC)c1 35603803 QDLHOOXNJBAXCD-VIFPVBQESA-N 225.288 1.174 0 40 BDAB COC(=O)Nc1c(Cl)ncnc1Cl 141847320 JJPQXQDMHVKWOD-UHFFFAOYSA-N 222.031 1.962 0 40 BDAB CC[C@H]([C@H](N)c1cccc(C)c1)S(C)(=O)=O 96524908 BSYYRMRFPLMYFN-VXGBXAGGSA-N 241.356 1.818 0 40 BDAB CCOC(=O)c1cc(N)n(CC(F)(F)F)n1 95094697 FJPLHMXYXDUZBF-UHFFFAOYSA-N 237.181 1.204 0 40 BDAB CCC[C@H](N)CN(C)Cc1cnn(CC)c1C 96523981 URNFMRIQVWHJJU-ZDUSSCGKSA-N 238.379 1.771 0 40 BDAB O=C(CCCn1cccc1)N[C@H]1CCC[C@@H]1O 97104366 FXCYFHOWSQAAFZ-RYUDHWBXSA-N 236.315 1.298 0 40 BDAB Cc1cccc(Cn2ccnc2CN)c1 51004278 MZBCSBVSQMXFAB-UHFFFAOYSA-N 201.273 1.699 0 40 BDAB Cn1nccc1-c1cnc(C2CCNCC2)cn1 257237357 HGCDRTOCLUBYOE-UHFFFAOYSA-N 243.314 1.344 0 40 BDAB CC(C)(C)N1C(=O)[C@H](N)[C@H]1c1ccccc1F 256050664 GBEPZEFDCBRQMQ-GHMZBOCLSA-N 236.290 1.835 0 40 BDAB CCc1cccc(C(=O)COC(C)=O)c1 382724473 PGYMVWWBMVQKOE-UHFFFAOYSA-N 206.241 1.995 0 40 BDAB O[C@H]1CC[C@H]1NCc1ccc(Cl)cc1 585298944 UYDRGOGDUQEJBU-MNOVXSKESA-N 211.692 1.953 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccncc2)[C@H]1CN 70176109 PEORCEXUPLLNEP-JQWIXIFHSA-N 233.315 1.281 0 40 BDAB C[C@H]1C[C@@H]1CNS(=O)(=O)c1cccs1 32473107 IFKRFKMZFJWCFN-JGVFFNPUSA-N 231.342 1.682 0 40 BDAB Cc1cc(NC2CCC(O)CC2)n2ncnc2n1 35121296 PANWHNCHQNSKSW-UHFFFAOYSA-N 247.302 1.148 0 40 BDAB COc1cccc(CN2C[C@H](CO)CC2=O)c1 39645180 SUSUYJRBWVYAHU-LLVKDONJSA-N 235.283 1.036 0 40 BDAB CC[C@H](C)NC(=O)Nc1cn(C)nc1C 189716422 JNVVCEGVNGTUDV-ZETCQYMHSA-N 210.281 1.649 0 40 BDAB COCC(=O)NCCSC(C)(C)C 66739058 XNUVSKYTZRMMGC-UHFFFAOYSA-N 205.323 1.281 0 40 BDAB C[C@H](NCc1noc(C2CC2)n1)[C@@H]1CCOC1 97096452 UZLLZSAGLDWAPH-WCBMZHEXSA-N 237.303 1.462 0 40 BDAB O=C(O)C(=O)Cc1ccc2ccccc2n1 1556239 PBCZPMGLYKFSIF-UHFFFAOYSA-N 215.208 1.431 0 40 BDAB in-vitro COC(=O)c1ccc2[nH]ncc2c1OC 238406754 CMCMGOTXXGBOLU-UHFFFAOYSA-N 206.201 1.358 0 40 BDAB CCN(c1ccccc1)[C@H]1CCS(=O)(=O)C1 5393358 BGNMMCZTBXUOAO-LBPRGKRZSA-N 239.340 1.700 0 40 BDAB Nn1cc(-c2ccc(Cl)c(Cl)c2)nn1 16386007 OCWVZHIPJWZLCA-UHFFFAOYSA-N 229.070 1.966 0 40 BDAB COc1ccccc1[C@H](C(=O)O)N1CCCC1 16719046 DNBQLWLQSGOMHE-GFCCVEGCSA-N 235.283 1.917 0 40 BDAB CCCc1[nH]c2nc(CC)nn2c(=O)c1Cl 16972484 NCVMKXFQIPBZBB-UHFFFAOYSA-N 240.694 1.586 0 40 BDAB CC(C)C[C@@H](C)c1c(N)[nH]c(N)nc1=O 17039909 YZJWZJOAVHRIMC-ZCFIWIBFSA-N 210.281 1.084 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CCC(=O)C1 204134823 UWFBQVQMICSVPI-MRVPVSSYSA-N 213.277 1.975 0 40 BDAB C/C=C(\C)C(C(=O)OCC)C(=O)OCC 1600440 PEOYDDSUGYIYGS-VMPITWQZSA-N 214.261 1.695 0 40 BDAB O=C(c1cc(Cl)c[nH]1)N1CCCNCC1 20213946 UWGRLVKDVVGDFF-UHFFFAOYSA-N 227.695 1.104 0 40 BDAB in-vitro CCN1CCC[C@H]1CNC(=O)c1ccccc1O 19840124 YIONPZZGQSPBEL-NSHDSACASA-N 248.326 1.606 0 40 BDAB C[C@H]1CN(c2ccccc2N)C[C@H](C)N1 8702427 LWLNUWZFCRXDQC-UWVGGRQHSA-N 205.305 1.455 0 40 BDAB O=C(Nc1ccc2oc(=O)[nH]c2c1)C1CCC1 29835705 HIMJPDCFTQDPQW-UHFFFAOYSA-N 232.239 1.860 0 40 BDAB C1CCC(N2CCO[C@@]3(CCCNC3)C2)CC1 96049052 JLDMPYWQDGDBRT-CQSZACIVSA-N 238.375 1.774 0 40 BDAB CNc1c(C(=O)O)cnc2ccccc12 41718988 PQRDQTOHJJQASB-UHFFFAOYSA-N 202.213 1.975 0 40 BDAB in-vitro COc1ccc(NC(=S)NN)cc1Cl 259215 SDHSWWNZLWFQCJ-UHFFFAOYSA-N 231.708 1.509 0 40 BDAB CN1CC[C@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]21 1565545442 INYLQORCPNNGLJ-WPRPVWTQSA-N 244.285 1.194 0 40 BDAB Cc1ncnc(O[C@@H]2CN3CCC2CC3)c1C 585652669 RTHIGZRMLHMPGQ-GFCCVEGCSA-N 233.315 1.566 0 40 BDAB Cn1ccc(NC(=O)c2cccc(O)c2)n1 37395868 CXGBQYHDRQMROZ-UHFFFAOYSA-N 217.228 1.378 0 40 BDAB N[C@@H]1CCN(c2ncnc3ccccc23)C1 50244292 JUOPLTBLHDAQTE-SECBINFHSA-N 214.272 1.167 0 40 BDAB COc1cccc(CN2CC[C@H](C(=O)O)C2)c1 20357924 ODQCNCXOWDUYGL-NSHDSACASA-N 235.283 1.602 0 40 BDAB Clc1cnn(Cn2cc(Cl)cn2)c1 20312973 ZSLXWIMWPOCFKU-UHFFFAOYSA-N 217.059 1.892 0 40 BDAB Cc1cc(C)n(CC(=O)NCc2cccs2)n1 32836542 OYKQFFOHQGWSDS-UHFFFAOYSA-N 249.339 1.878 0 40 BDAB CN(CC(=O)N1CCCCC1)C1CCCC1 32843182 KBADTRMRGFQJRY-UHFFFAOYSA-N 224.348 1.873 0 40 BDAB CCOCCCNC(=O)c1cc(Cl)c[nH]1 32819403 JHUFNAMDWUCQJS-UHFFFAOYSA-N 230.695 1.825 0 40 BDAB Cc1ccc2c(c1)[C@@H](CC(=O)O)C(=O)N2C 102814484 YTYCMIIRIQQBRM-SECBINFHSA-N 219.240 1.530 0 40 BDAB O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCOc2ccccc21 37517822 WFDDIKHXHKHXBX-DTWKUNHWSA-N 247.250 1.133 0 40 BDAB CC[C@H](COC)NC(=O)c1ccccc1OC 78844755 XFEJDQFHRPSECJ-SNVBAGLBSA-N 237.299 1.850 0 40 BDAB O=C1NC(=O)[C@]2(CCC[C@@H]2Cc2ccccc2)N1 1665208 VLOFZEWFSFZIQX-BXUZGUMPSA-N 244.294 1.607 0 40 BDAB CC(=O)OC[C@H]1CO[C@H]([C@H]2CC=CCC2)O1 1679670 HZIPSUPLPHDZEY-SRVKXCTJSA-N 226.272 1.647 0 40 BDAB CCCc1cc2c(cc1CC(=O)O)OCO2 1698353 MYXYHIKQPBJHLS-UHFFFAOYSA-N 222.240 1.995 0 40 BDAB OCCOCC(F)(F)[C@@H](F)C(F)(F)F 2540337 DBCKBJPBDWIANA-SCSAIBSYSA-N 226.116 1.531 0 40 BDAB in-vitro C[C@@H](Sc1ccc(F)cc1)C(=O)NC(N)=O 2663762 AOQHAFWZSTVLPB-ZCFIWIBFSA-N 242.275 1.501 0 40 BDAB O=C1OCC[C@@H]1SC(=S)N1CCCCC1 3055048 QAEKAFVESWMGSO-QMMMGPOBSA-N 245.369 1.806 0 40 BDAB NC[C@H](O)COc1ccccc1Cl 8028851 WCLUBNCSEAICDL-ZETCQYMHSA-N 201.653 1.038 0 40 BDAB ONc1ncnc2[nH]cc(Br)c12 8638183 JVUUUGJEIKOGFO-UHFFFAOYSA-N 229.037 1.522 0 40 BDAB N[C@H](CCc1cc(F)ccc1F)C(=O)O 57939291 XEHBWDCZWQCJRP-SECBINFHSA-N 215.199 1.309 0 40 BDAB COC[C@@H](C)NC(=O)c1cc(F)ccc1OC 27473455 WIUZPRZUALWMRO-MRVPVSSYSA-N 241.262 1.599 0 40 BDAB CCO[C@H](C)C(=O)NCc1ccc(OC)nc1 58162754 HAWPSGBDWQTUGG-SECBINFHSA-N 238.287 1.131 0 40 BDAB C[C@@H](NC(=O)/C=C/c1ccncc1)[C@H]1CCCO1 27900347 KNJKTYFOBDLMHI-WPCUQIPDSA-N 246.310 1.779 0 40 BDAB O=C(O)CC(CC(=O)O)c1ccsc1 36387634 NDKMKXGFJATBFZ-UHFFFAOYSA-N 214.242 1.781 0 40 BDAB CC[C@@H](OC[C@@H](O)CN)c1ccccc1 2454841 DVMKGKGMWDJEAY-NWDGAFQWSA-N 209.289 1.474 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1CN 115901944 JHUZWJPECLTTFD-XHNCKOQMSA-N 212.293 1.201 0 40 BDAB CC(C)NC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 100258632 WHOHJZFTPIZRAN-STQMWFEESA-N 239.315 1.633 0 40 BDAB CN1[C@@H]2CC[C@@H]1CC(NCc1cccnc1)C2 102465499 ICMHXMJFPIFSGH-ZIAGYGMSSA-N 231.343 1.796 0 40 BDAB Clc1cc(CC2CNC2)cc2c1OCCO2 22158786 VGUDVDDHQADKAH-UHFFFAOYSA-N 239.702 1.873 0 40 BDAB in-vitro COc1cccc([C@@](C)(C(=O)O)N(C)C)c1 37357914 JBYRPVKPXOUMHU-LBPRGKRZSA-N 223.272 1.557 0 40 BDAB biogenic COc1ccccc1O[C@H]1CCCNC1 12359889 QWVSMVKBNRCNFJ-JTQLQIEISA-N 207.273 1.826 0 40 BDAB in-vitro CO[C@H]1C(=O)c2ccccc2N1C(C)=O 104266024 WFXSQCCFTHSZRC-NSHDSACASA-N 205.213 1.208 0 40 BDAB CCCCC[C@@H]1C[C@H](C[C@@H](O)CO)C(=O)O1 12657509 WTJUWWMNQMQFNR-HBNTYKKESA-N 230.304 1.242 0 40 BDAB biogenic NCCc1nc(-c2ccc(Cl)cc2)n[nH]1 61844071 GKUMMTJCSYLTOT-UHFFFAOYSA-N 222.679 1.626 0 40 BDAB O=C1NCCS[C@H]1Cc1ccccc1 71372462 UURFYZARYUCKCR-JTQLQIEISA-N 207.298 1.461 0 40 BDAB in-vitro O=C(O)C[C@@H]1C(=O)Nc2ccc(Cl)cc21 63772470 KCRLPVUNGCRWTF-ZETCQYMHSA-N 225.631 1.850 0 40 BDAB in-vitro CC1(C)OC(=O)C[C@H]1C(=O)Nc1nccs1 96116032 MLYYKFQNVOOXCD-LURJTMIESA-N 240.284 1.423 0 40 BDAB biogenic COCCCNC(=O)CSc1ccccn1 39611454 YSOAFBWVUANAAW-UHFFFAOYSA-N 240.328 1.326 0 40 BDAB CCn1ncc2c1CNC[C@@H]2COCC1CC1 306134691 NVJRSGNOUNFONO-LLVKDONJSA-N 235.331 1.516 0 40 BDAB COc1ccc(-c2nsc(N)n2)cc1F 83445862 CPXCKQPMQSOIKQ-UHFFFAOYSA-N 225.248 1.935 0 40 BDAB in-vitro CCN(CC)c1nc(C)c(C(=O)O)s1 20156564 CIPKPNGMPXQRBG-UHFFFAOYSA-N 214.290 1.996 0 40 BDAB CN(C)C(=O)CSc1nc2ccccc2n1C 6628748 PMOADACQJMDRBB-UHFFFAOYSA-N 249.339 1.754 0 40 BDAB CN(C)C[C@@H]1COc2ccccc2[C@H]1N 62702162 GHGQETRMMUTEAD-SKDRFNHKSA-N 206.289 1.257 0 40 BDAB O=C(O)c1cncc(OC2CCOCC2)c1 68955197 BWSKQRVQZAHFFQ-UHFFFAOYSA-N 223.228 1.338 0 40 BDAB COc1ncc(C(F)(F)F)cc1C=O 91692960 DUKUCHVAXRNGDL-UHFFFAOYSA-N 205.135 1.922 0 40 BDAB CCCOc1cnn(C)c(=O)c1Cl 72120003 HDURKHDMTYLGEJ-UHFFFAOYSA-N 202.641 1.223 0 40 BDAB Cc1cccc(OCC(=O)Nc2nonc2C)c1 8915685 OFPDFRZLYAYCLC-UHFFFAOYSA-N 247.254 1.704 0 40 BDAB CC(C)N(C)C(=O)[C@@H](N)c1ccccc1 96997851 WWLBBXXISPAIAW-NSHDSACASA-N 206.289 1.553 0 40 BDAB COc1cc(NC(=O)c2cc(C)no2)ncn1 95973847 DFSQUTVNMVMRSQ-UHFFFAOYSA-N 234.215 1.034 0 40 BDAB CCn1cc(C(=O)N[C@@](C)(CC)CCO)cn1 97047576 ASZYGBSKIUJHTQ-LBPRGKRZSA-N 239.319 1.184 0 40 BDAB CCOc1cncc(NCCn2ccnc2)n1 97115226 AYHGBKHYEJDJTM-UHFFFAOYSA-N 233.275 1.184 0 40 BDAB CCc1nc(CN[C@@H](C)[C@@H]2CCCO2)no1 97111659 VQAOHBIKWULRMU-IUCAKERBSA-N 225.292 1.289 0 40 BDAB Oc1cc([C@@H]2CCNC2)nc(-c2ccncc2)n1 72343640 JPAJCSLQFRUMNK-SNVBAGLBSA-N 242.282 1.321 0 40 BDAB FC(F)(F)c1ccc2c(n1)NCCNC2 97758538 SNFHRNWFDGFEFW-UHFFFAOYSA-N 217.194 1.616 0 40 BDAB O=C([C@@H]1CCCO1)N1CC[C@@H]2CCCC[C@H]21 89818681 YIHCVDLXQGMVJM-TUAOUCFPSA-N 223.316 1.957 0 40 BDAB CCc1nc(Cl)n(-c2nc(C)cc(C)n2)n1 22125522 RSIYUXGMEQKCDA-UHFFFAOYSA-N 237.694 1.890 0 40 BDAB O=C(O)CCc1nnc(C(F)(F)F)o1 62152457 BNBMHTPXJYXMDD-UHFFFAOYSA-N 210.111 1.106 0 40 BDAB CCn1cc(C=O)c(Br)n1 408717675 NPPRHFHNVUGXSF-UHFFFAOYSA-N 203.039 1.478 0 40 BDAB C[C@H](O)CNC(=O)c1cc(F)cc(F)c1 35108195 DIVSBJVNMPQREC-LURJTMIESA-N 215.199 1.075 0 40 BDAB CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 77918776 LWTOBYXJTDIFEF-IUCAKERBSA-N 231.292 1.003 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1c1ccccc1F 35476437 YICCAKNBFPLYGK-LLVKDONJSA-N 243.303 1.922 0 40 BDAB COC(=O)[C@H]1CCN(Cc2cncnc2)C[C@@H]1C 188114290 FZEFCUJRIJPWIC-JQWIXIFHSA-N 249.314 1.108 0 40 BDAB COC(=O)C1(NC(C)=O)CCCCCC1 70453679 ARUJLVGCGWTRCN-UHFFFAOYSA-N 213.277 1.389 0 40 BDAB C[C@H](C(=O)c1ccccc1)S(C)(=O)=O 39242189 PNHJSCBYMVSZAN-MRVPVSSYSA-N 212.270 1.302 0 40 BDAB CN(CCN)C[C@@H]1CCCN1Cc1ccccc1 79393558 MQWADTJLUBHZJT-HNNXBMFYSA-N 247.386 1.542 0 40 BDAB O=CN1CCC[C@@H]1c1ccc(N2CCCC2)nc1 72215910 PGWURYVMGQRNBV-CYBMUJFWSA-N 245.326 1.975 0 40 BDAB CC(=O)N1CCC[C@@H]1Cc1ccccn1 72382327 NFRPHVJYBCCTFQ-GFCCVEGCSA-N 204.273 1.635 0 40 BDAB C[C@H](N)C(=O)Oc1cc(F)c(F)c(F)c1 44830293 IHKJVJRLPRUHMS-BYPYZUCNSA-N 219.162 1.357 0 40 BDAB CCN1C[C@@H](CN)Cc2cc(F)ccc21 84772758 ICFSFXTYEIPUJK-SECBINFHSA-N 208.280 1.783 0 40 BDAB Nc1c(Br)cnn1-c1ncccn1 87418716 CQCFRVJNTGQHBT-UHFFFAOYSA-N 240.064 1.007 0 40 BDAB COc1c(C(C)=O)cc(F)c(N)c1F 199544290 WPVUHOYTFWJPEN-UHFFFAOYSA-N 201.172 1.758 0 40 BDAB O=C(O)Cc1csc(NCCC2CC2)n1 87665394 CWIYLPURVGRJHO-UHFFFAOYSA-N 226.301 1.982 0 40 BDAB COC(=O)OCC(F)(F)C(F)(F)F 137851968 SPIQNASBHBLPFV-UHFFFAOYSA-N 208.082 1.967 0 40 BDAB CONC(=O)C(=O)Nc1cccc(C(C)C)c1 134765321 PYGCNRCHVRCZQI-UHFFFAOYSA-N 236.271 1.426 0 40 BDAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(C)=O 222742483 KPTXIJMSCTXRMY-JTQLQIEISA-N 234.299 1.170 0 40 BDAB C[C@@H](NC(=O)Nc1ccncn1)c1cccnc1 194040749 GXCMVLLTUWHDOT-SECBINFHSA-N 243.270 1.754 0 40 BDAB C[C@@H]1CN(C(=O)C2=CCCCO2)[C@H](C)CO1 89930142 RFECJBWVJDAZTE-NXEZZACHSA-N 225.288 1.317 0 40 BDAB Cc1c(CC(=O)O)c(=O)oc2ccccc12 96517060 ATLNEJNKEIJQBF-UHFFFAOYSA-N 218.208 1.729 0 40 BDAB c1cnc(N2C[C@@H]3CN(CC4CC4)C[C@@H]3C2)nc1 96054015 QQADZYWXNYZLFL-BETUJISGSA-N 244.342 1.255 0 40 BDAB CC[C@H](C(=O)C(C)(C)C)S(C)(=O)=O 96518058 VJZGQCGTQRGGFL-SSDOTTSWSA-N 206.307 1.425 0 40 BDAB Cn1cc2c(n1)[C@@H](CNCc1ccoc1)OCC2 96059675 JUDWIJMPNUJCFY-GFCCVEGCSA-N 247.298 1.417 0 40 BDAB c1nc(C2CC2)cc(N2CCCNCC2)n1 96516871 MZCIMEATOLLGEM-UHFFFAOYSA-N 218.304 1.154 0 40 BDAB C[C@]12CC[C@H](CC(=O)O)[C@]1(C)CC(=O)O2 242437515 CEDAJOROIDQZNU-GGVZMXCHSA-N 212.245 1.583 0 40 BDAB CCN[C@@H]1C(C)=N[C@@H]2C[C@@H](C(=O)OC)CC[C@@H]12 247963395 PLYJHDWWKOTOCG-IRCOFANPSA-N 238.331 1.397 0 40 BDAB Cc1cc(CCNC(=O)C2CCC2)nn1C 245130856 VBCDKRLOOVCDIQ-UHFFFAOYSA-N 221.304 1.187 0 40 BDAB CCOC(=O)[C@@]1(C(=O)O)C[C@@]1(C)CC 256054646 XEFCQQDUJQJTEU-ZJUUUORDSA-N 200.234 1.441 0 40 BDAB C[C@@H](O)c1ccc(-c2ccccn2)nc1O 253536561 VYFKXRGATVQQNC-MRVPVSSYSA-N 216.240 1.903 0 40 BDAB Cn1cnc2c1CCN(Cc1ccccc1)C2 372948500 GORZKCKLDALJNO-UHFFFAOYSA-N 227.311 1.978 0 40 BDAB CCN(CC)C(=O)c1cc(N)nn1C(C)C 685936493 AWYCWCWDNRUSRJ-UHFFFAOYSA-N 224.308 1.528 0 40 BDAB CC[C@H](NC(=O)NCCCOC)C(C)C 66365582 DEEATPWQVPWMAJ-JTQLQIEISA-N 216.325 1.757 0 40 BDAB NC(=O)CN(Cc1cccc(F)c1)C1CC1 52161660 XPOMOALNWQSPSF-UHFFFAOYSA-N 222.263 1.275 0 40 BDAB CO[C@@H](C)C(=O)Nc1cccc(-c2nc[nH]n2)c1 74143315 BXEKAXVZJZWROO-QMMMGPOBSA-N 246.270 1.445 0 40 BDAB COCCNC(=O)N(C)[C@@H]1CCC[C@@H]1SC 83855580 VYLMSCGQSIGOQZ-ZJUUUORDSA-N 246.376 1.558 0 40 BDAB COc1cccc(OCC2CCNCC2)n1 82458607 KSQVIXVYKIYYLJ-UHFFFAOYSA-N 222.288 1.469 0 40 BDAB Cc1ccccc1CN(C)CC(=O)N(C)C 42977532 ODWSHGPBQHZUJE-UHFFFAOYSA-N 220.316 1.515 0 40 BDAB CS(=O)(=O)N1CC[C@H](Oc2ccccc2)C1 98010208 DXEWQTRMXKRPHD-NSHDSACASA-N 241.312 1.099 0 40 BDAB COCCCNC(=S)NCc1cccnc1 13221584 VYZYXTFUULWPET-UHFFFAOYSA-N 239.344 1.082 0 40 BDAB N[C@@]12C[C@H]1CN(C(=O)c1cccc(Cl)c1)C2 107746434 DCBIGQXRIMBFOX-JOYOIKCWSA-N 236.702 1.513 0 40 BDAB Cc1cccc(/C=C2/NC(=S)NC2=O)c1 12341255 DQMRBVDTXCFXGB-RMKNXTFCSA-N 218.281 1.340 0 40 BDAB O=c1[nH]nc(-c2cccs2)n1-c1ccncc1 13266538 ZNPIMUZZSVOTEC-UHFFFAOYSA-N 244.279 1.684 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C[S@](=O)O)C(=O)C2 17176233 RJKJVBJXQGOMRP-XVKPBYJWSA-N 216.302 1.604 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@@H]21 169795917 HIVYPZWBGZBBND-ILIBKKBUSA-N 230.263 1.290 0 40 BDAB COc1cc2ccn(C)c(=O)c2cc1F 165508300 XZBHAUMXLWHMSN-UHFFFAOYSA-N 207.204 1.686 0 40 BDAB CC(=O)OCC/C=C/CCCOC(C)=O 1561465 COBYGFWRPPXOST-ONEGZZNKSA-N 214.261 1.839 0 40 BDAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1 11904020 NDTBIXIKYPZHNM-UHFFFAOYSA-N 225.269 1.062 0 40 BDAB in-vitro N=C(N)c1ccnc(N2CCCCC2)c1 19507630 CQPSQBTYWLNQLZ-UHFFFAOYSA-N 204.277 1.356 0 40 BDAB in-vitro COC(=O)C1CCN(C(=O)c2ccccn2)CC1 33028981 UTHSBGSWMPJKFQ-UHFFFAOYSA-N 248.282 1.107 0 40 BDAB CCN(CC)CCCN1CC[C@@H](C)[C@H](O)C1 225419593 ZTNWUIJERJCSRM-CHWSQXEVSA-N 228.380 1.421 0 40 BDAB Cc1nc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)cs1 257217618 CZTJFADRJPYSST-IAZYJMLFSA-N 238.356 1.654 0 40 BDAB O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)N1 32978788 SWZCLYSIQZESQQ-VIFPVBQESA-N 238.674 1.557 0 40 BDAB CN(Cc1ccccc1)CC1OCCO1 265917490 SLTCKDQZSHFWHD-UHFFFAOYSA-N 207.273 1.491 0 40 BDAB O=S(=O)(c1ccccc1)N1[C@H]2CCC[C@@H]21 104272917 ZKPXYAMAGDPPHO-QWRGUYRKSA-N 223.297 1.612 0 40 BDAB CCc1cccc(OCC(=O)NCCOC)c1 40868454 ACNCVUACCCRAFX-UHFFFAOYSA-N 237.299 1.390 0 40 BDAB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(N)cc(=O)[nH]c1=O 101800930 JJEKKKYYPQLWSC-XKNYDFJKSA-N 249.314 1.116 0 40 BDAB CC(C)c1cc(N(C)C[C@@H](C)C(=O)O)ncn1 42703871 LUCYZYQGBMMDBE-SECBINFHSA-N 237.303 1.757 0 40 BDAB O[C@@H]1CN=C2Sc3ccccc3N2C1 321261 RMOCCIBDJTVHGP-SSDOTTSWSA-N 206.270 1.329 0 40 BDAB CC[C@@H](C)[C@H](CO)NC(=O)OC(C)(C)C 34255923 BPLDQMXXYMKQPW-BDAKNGLRSA-N 217.309 1.918 0 40 BDAB Nc1cncc(OCc2ccc3c(c2)OCO3)n1 1099570 NNSSUWFFYHMHBG-UHFFFAOYSA-N 245.238 1.367 0 40 BDAB COc1cccc(CN(C)C)c1C(C)(C)O 1662346 GHYVWOJHPOTTFO-UHFFFAOYSA-N 223.316 1.984 0 40 BDAB N[C@H](Cc1ccc(Cl)cc1)c1nnn[nH]1 6512408 NVJVGUKBNKETKZ-MRVPVSSYSA-N 223.667 1.096 0 40 BDAB Cc1ccccc1CNn1cn[nH]c1=S 7601230 TVNADHGVDADLNT-UHFFFAOYSA-N 220.301 1.993 0 40 BDAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC=O 8494098 UHIZSOPTKOBEAP-UHFFFAOYSA-N 248.238 1.531 0 40 BDAB Cc1cc(Cl)ccc1C[C@H](N)C(=O)O 44284742 HOPMBDAOMZVFGR-VIFPVBQESA-N 213.664 1.603 0 40 BDAB COCc1noc([C@@H](C)Sc2ncc[nH]2)n1 97085504 AJGHIHGUAHCDPR-ZCFIWIBFSA-N 240.288 1.792 0 40 BDAB O=C(C[C@H]1C=CCC1)Nc1c[nH]ccc1=O 47929654 PQWKUJXQZBKRAK-VIFPVBQESA-N 218.256 1.670 0 40 BDAB CCCN1CCN(C[C@H](N)[C@@H](C)CC)CC1 20073787 RBCWTVMIYMMQII-STQMWFEESA-N 227.396 1.387 0 40 BDAB CC[C@H]([C@@H](O)c1ccccc1)S(C)(=O)=O 54930662 NBOCZEUAZRIEBF-MNOVXSKESA-N 228.313 1.543 0 40 BDAB COc1cc2ncnc(S)c2cc1OC 72233878 QDKPQWRXXRKGAE-UHFFFAOYSA-N 222.269 1.936 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)NCc1ccccc1 36532836 FUWHNFZMBCQYGY-NXEZZACHSA-N 219.240 1.024 0 40 BDAB CC[C@H](C)NC(=O)COc1ccccc1C=O 20030976 IJIQWPQCKPSJPP-JTQLQIEISA-N 235.283 1.793 0 40 BDAB O=C(O)C[C@H](NC(=O)c1ccco1)C1CC1 95424963 XCABZEQJQWELLP-QMMMGPOBSA-N 223.228 1.263 0 40 BDAB COC(=O)CCN(C)[C@H](C)CC(C)C 45943799 SLFYDUXHPIDSAH-SNVBAGLBSA-N 201.310 1.916 0 40 BDAB CCONC(=O)c1cnc(-c2ccccc2)nc1 48274713 ZYTDQFBZIREQFQ-UHFFFAOYSA-N 243.266 1.825 0 40 BDAB CC[C@H](CO)NC(=O)Nc1ccc(F)cc1 12869639 ZVTGDOPDPQYBEK-SECBINFHSA-N 226.251 1.718 0 40 BDAB COc1ccccc1CN1CCC(C(=O)O)CC1 3747649 BDZUSIVZPLCWTJ-UHFFFAOYSA-N 249.310 1.992 0 40 BDAB CS(=O)(=O)Nc1ccc2c(c1)NCC2 63110726 NKCYLZZYVNRDCG-UHFFFAOYSA-N 212.274 1.026 0 40 BDAB Cc1nc([C@@H]2CCCNC2)sc1C(=O)O 83354787 TXAPJPASCOGJKD-SSDOTTSWSA-N 226.301 1.617 0 40 BDAB O=C(OCc1ccc(F)cc1)C1CCNCC1 49828592 BOSGKEMDYTWSBY-UHFFFAOYSA-N 237.274 1.869 0 40 BDAB Cc1ccc(CNC(=O)NCc2cc[nH]n2)n1C 65553377 IQEQGKCQSATFQO-UHFFFAOYSA-N 247.302 1.056 0 40 BDAB O=C(Nc1ccc(-c2noc(O)n2)cc1)C1CC1 84419320 KFFSVIYGNKENOP-UHFFFAOYSA-N 245.238 1.791 0 40 BDAB CN(Cc1cnn(C)c1)c1ncccc1F 84482890 BOESSVSZXGHDDJ-UHFFFAOYSA-N 220.251 1.591 0 40 BDAB CC(=O)SCc1nc(S)n(C(C)=O)n1 6761676 UIJRXGBPDSNEBG-UHFFFAOYSA-N 231.302 1.007 0 40 BDAB O=C(Nc1nncs1)c1cccc(O)c1 19836555 AAMWYQWVOXBOCC-UHFFFAOYSA-N 221.241 1.496 0 40 BDAB in-vitro O=C(NC1=NCCS1)c1cc(Cl)ccn1 6848685 RTBLYGNHUUPZRI-UHFFFAOYSA-N 241.703 1.568 0 40 BDAB O=C(NCc1cccnc1)c1cc(C2CC2)[nH]n1 6901189 MJTKCWKKEMPCOX-UHFFFAOYSA-N 242.282 1.612 0 40 BDAB CCc1cnc(CN2C(=O)NC3(CCC3)C2=O)o1 95402950 OVFDIOFUEJHZIK-UHFFFAOYSA-N 249.270 1.212 0 40 BDAB CCOC(=O)C1=C(c2ccccc2)NC(=O)C1 15525229 FKEHEUVXUIVPLY-UHFFFAOYSA-N 231.251 1.481 0 40 BDAB CC(C)(C)CNCCC1CS(=O)(=O)C1 308520546 OMDCEOLAUZTQFI-UHFFFAOYSA-N 219.350 1.057 0 40 BDAB CCc1cc(=O)[nH]c(C2(N)CCCC2)n1 70953232 OUJWDAZELOJYTN-UHFFFAOYSA-N 207.277 1.060 0 40 BDAB CCCNC(=O)CCC(=O)NCc1ccccn1 8986428 WCVGZLNBDURXKX-UHFFFAOYSA-N 249.314 1.004 0 40 BDAB O=C(NC1(C(=O)O)CCCC1)C1CC=CC1 82865956 UBASAYYWWZYIRY-UHFFFAOYSA-N 223.272 1.466 0 40 BDAB CCC[C@H]1CCCN(S(C)(=O)=O)C1 98019234 NKKIJOXOPWHPPP-VIFPVBQESA-N 205.323 1.458 0 40 BDAB CCc1cnc(N(C)CC(C)(C)O)s1 95941846 ZFYCOWRUPASVIU-UHFFFAOYSA-N 214.334 1.913 0 40 BDAB O=C(NCCc1ccc[nH]1)[C@H](O)c1ccccc1 89349472 PXKLNMAFOSFCHE-CYBMUJFWSA-N 244.294 1.407 0 40 BDAB CSC[C@H](C)NC(=O)N1CCO[C@H](C)[C@@H]1C 89919901 CCKDOKQYAZKVSO-LPEHRKFASA-N 246.376 1.557 0 40 BDAB Cc1cc(F)ccc1Nc1ncc(C)c(=O)n1N 408982773 ZBJXXCZEZPKWPX-UHFFFAOYSA-N 248.261 1.457 0 40 BDAB Cc1ccccc1CN(C)C(=O)[C@@H](N)C(C)C 36134850 UHKHPOAUYUKVTI-ZDUSSCGKSA-N 234.343 1.937 0 40 BDAB O=C(O)c1nc(Cl)cc(O)c1Cl 38997072 JIUUWFVFPBMCAD-UHFFFAOYSA-N 208.000 1.792 0 40 BDAB O=C(O)C(F)(F)c1cccc2c1CCNC2 218701633 HAUUSALXMPFWRN-UHFFFAOYSA-N 227.210 1.509 0 40 BDAB CNS(=O)(=O)c1ccc(OC)c(C)c1C 77343826 FRYINCZLLPWKED-UHFFFAOYSA-N 229.301 1.220 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)N1CCC(C)CC1 32863470 FXKKTWDILNJGTD-UHFFFAOYSA-N 249.358 1.838 0 40 BDAB Cc1nnc(C[S@](=O)CCCC(C)C)n1C 123561163 XQIGVDGPWKORRK-INIZCTEOSA-N 243.376 1.808 0 40 BDAB CCOC(=O)c1cc2c(N)cccc2[nH]1 32919102 URIAPNZOZNVGMI-UHFFFAOYSA-N 204.229 1.927 0 40 BDAB NCCCCN1CCC(N2CCCCC2)CC1 40693625 QXDIVQWSHJJBRD-UHFFFAOYSA-N 239.407 1.676 0 40 BDAB CN(Cc1ccsc1)Cc1nnnn1C1CC1 46054556 CNQRQEFFNCAVAC-UHFFFAOYSA-N 249.343 1.702 0 40 BDAB Cn1ncnc1CN1CCC(C(F)(F)F)CC1 177352447 XGLFSGGRSHOQSI-UHFFFAOYSA-N 248.252 1.589 0 40 BDAB CC(C)OC(=O)CC[C@@H](N)c1cccnc1 225523434 OQWLANMBNVXZFM-LLVKDONJSA-N 222.288 1.813 0 40 BDAB Cc1noc([C@H](C)NC(=O)[C@H]2CC=CCC2)n1 63987585 ACZZAGSTGGVROE-WPRPVWTQSA-N 235.287 1.912 0 40 BDAB COC(=O)c1cc(N)ccc1N1CCCCC1=O 199823469 GNLOILJBDHYWEO-UHFFFAOYSA-N 248.282 1.572 0 40 BDAB c1cncc(-c2cn3c(n2)CNCC3)c1 83984018 HKYBQFIYEPCXHO-UHFFFAOYSA-N 200.245 1.048 0 40 BDAB O=C(O)c1cc(C2CCCC2)[nH]c(=O)c1 82378244 ZWGYOHPDCCVFIQ-UHFFFAOYSA-N 207.229 1.731 0 40 BDAB COC(=O)C(=O)c1ccc(SC)cc1 95729528 VEVQCDDBHIWOBJ-UHFFFAOYSA-N 210.254 1.764 0 40 BDAB CS(=O)(=O)N[C@@H]1C[C@H]1C1CCCCC1 98013654 FIPYXIQSLFWTDU-VHSXEESVSA-N 217.334 1.504 0 40 BDAB O=C(O)c1cccnc1OC[C@@H]1CC1(F)F 96515611 JLIDWQBVXUILRA-LURJTMIESA-N 229.182 1.814 0 40 BDAB COc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1 96901810 UAXNVTCSWUOJSH-JTQLQIEISA-N 244.254 1.218 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@H]1c1ccncn1 257250726 JNUOLUHFAPYRNY-NSHDSACASA-N 243.270 1.177 0 40 BDAB COC(=O)c1c[nH]nc1-c1ccncc1 358091718 VKNCKOKOQRUSFM-UHFFFAOYSA-N 203.201 1.258 0 40 BDAB CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]1CN 616569074 MKQDTZMYHFYEBR-LURJTMIESA-N 222.235 1.200 0 40 BDAB C[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)N(C)C 249067530 WCGMGKPNAPUWDX-KXUCPTDWSA-N 234.365 1.207 0 40 BDAB Cc1noc(C)c1CN1CCC[C@@H](N)C1 41027897 DEKCVDNVJZWDDK-SNVBAGLBSA-N 209.293 1.215 0 40 BDAB COC(=O)C12CC(C(F)(F)C(=O)O)(C1)C2 575624078 BVZCBWBCTGGBBA-UHFFFAOYSA-N 220.171 1.050 0 40 BDAB CCn1cc(-c2noc([C@H](C)N)n2)c(C)n1 575410790 JEPCBMQLJYFUTQ-LURJTMIESA-N 221.264 1.281 0 40 BDAB CC(C)C1(C(=O)N2CC[C@@H](F)C2)COC1 821037105 KQECQCPJIZXZDR-SECBINFHSA-N 215.268 1.229 0 40 BDAB NC[C@@H]1COc2ccc(Br)cc2C1 66354226 SMBZBESXIBDHBG-SSDOTTSWSA-N 242.116 1.959 0 40 BDAB in-vitro Cn1nccc1NC(=O)c1ccc(Cl)nc1 44593654 SHIGPEOMCLSIDT-UHFFFAOYSA-N 236.662 1.721 0 40 BDAB O=C(O)c1cccc(SCc2nnn[nH]2)c1 95221692 XVWNYBJRYYKFFK-UHFFFAOYSA-N 236.256 1.190 0 40 BDAB CC(C)(C)OC(=O)N1CCNCC2(CC2)C1 97758739 SGNYNNBRSJFDNX-UHFFFAOYSA-N 226.320 1.607 0 40 BDAB CCS(=O)(=O)N(C)c1ccc(OC)cc1 81572175 RNCNBJTWMRRGPJ-UHFFFAOYSA-N 229.301 1.481 0 40 BDAB O=C(c1cncc(F)c1)N1CCc2[nH]ncc2C1 97014540 HMOWUSUEILMKEO-UHFFFAOYSA-N 246.245 1.142 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H](F)C1 616569506 UPBZJZJIXWPUNM-DTWKUNHWSA-N 232.299 1.553 0 40 BDAB CCCCN(C)C(=O)c1cn(CCC)nc1N 1548919392 PNJUATDGGVGAGI-UHFFFAOYSA-N 238.335 1.747 0 40 BDAB O[C@H]1CCC[C@@]2(CCCCOC2)[C@@H]1O 1547139892 RDXJBUZRCBJWMX-HBNTYKKESA-N 200.278 1.079 0 40 BDAB CCNC(=O)C(=O)c1c(C)n(C)c2ccccc12 4062467 REGZLACLKKAENU-UHFFFAOYSA-N 244.294 1.806 0 40 BDAB Cc1ccccc1C(=O)NCC1CCNCC1 19275637 KXNUYUZTFBVSGI-UHFFFAOYSA-N 232.327 1.724 0 40 BDAB COCCCOc1c(C=O)cccc1OC 8731421 CGMPHVBSXQQACP-UHFFFAOYSA-N 224.256 1.923 0 40 BDAB COC(=O)[C@]12[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@H]5C(F)(F)[C@H]42 255003975 HZUCKQVPGJAKGK-AWJUMIIYSA-N 226.222 1.553 0 40 BDAB COC(=O)C1=NN[C@H](c2ccc(C)cc2)C1 5014589 PMHNDBUNUOKKSD-JTQLQIEISA-N 218.256 1.558 0 40 BDAB CCCCOCNC(=O)NCOCCCC 5514218 FXTTXOYMDFLEKM-UHFFFAOYSA-N 232.324 1.834 0 40 BDAB CC(C)[C@@H](NC(=O)CCc1ccccc1)C(=O)O 11889902 QCSHUNOZULVRRJ-CYBMUJFWSA-N 249.310 1.845 0 40 BDAB COCCN[C@@H](C)c1cccc(OC)c1 19881438 GEJBKPXBIKPHLU-JTQLQIEISA-N 209.289 1.992 0 40 BDAB Cc1ncc(C(=O)NCc2cccnc2)c(C)n1 19936931 BFXSPPSICFFAOT-UHFFFAOYSA-N 242.282 1.418 0 40 BDAB C[C@H]1C[C@@H]1C(=O)N[C@H](C(=O)O)c1ccccc1 35708274 HRPFLQLNCYJSBN-LSJOCFKGSA-N 233.267 1.585 0 40 BDAB NC(=O)[C@@]12CCC[C@H]1CN(Cc1ccccc1)C2 1888843507 GOTGZRRKJNIMAS-DZGCQCFKSA-N 244.338 1.774 0 40 BDAB CCOCC(=O)Nc1ccc(C)c(O)c1 2069566 FCGVQQXSESTQFM-UHFFFAOYSA-N 209.245 1.676 0 40 BDAB O=C(NCc1ccc2c(c1)OCCO2)C1CCC1 36622459 HZIBZICQQRERAK-UHFFFAOYSA-N 247.294 1.874 0 40 BDAB O[C@H]1Cc2ccccc2[C@@H]1NC1CCOCC1 95423676 GBBLGXWXYCOWMB-KBPBESRZSA-N 233.311 1.413 0 40 BDAB OCc1noc2c1C[C@H](NCc1ccoc1)CC2 2055730208 LNQYRZBXVOXOAZ-SNVBAGLBSA-N 248.282 1.407 0 40 BDAB CC(C)NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 5909982 DNUNLKDCYJHEFL-KATARQTJSA-N 223.272 1.034 0 40 BDAB C[C@@H](CNC(=O)C1CCCC1)N1CCOCC1 40509916 LRRFIPHIDRLQIN-NSHDSACASA-N 240.347 1.014 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@@H](CN)C2)c(C)c1 41161778 KTRGVEJRUNOSIM-LBPRGKRZSA-N 248.326 1.103 0 40 BDAB Cc1ccc(C)c(CC(=O)NC(C)(C)C(=O)O)c1 53141878 LZIXFCYHJUQBDT-UHFFFAOYSA-N 249.310 1.825 0 40 BDAB N=C1c2ccccc2CN1NC(=O)c1ccco1 3177166 DHKTUOFGAIFSPN-UHFFFAOYSA-N 241.250 1.766 0 40 BDAB CCn1ncc2c1nc(-c1ccccc1)c[n+]2[O-] 1608208 NJKXIZYAJNKCRR-UHFFFAOYSA-N 240.266 1.752 0 40 BDAB Cc1ccccc1Nc1cc(N)nc(N)n1 1675995 TWEYPGUWWFXHHV-UHFFFAOYSA-N 215.260 1.693 0 40 BDAB N=C(N)NCc1cccc(Br)c1 2014191 NQAHHMUBLBQHKO-UHFFFAOYSA-N 228.093 1.432 0 40 BDAB N[P@@](=O)(O)Nc1ccc(Cl)cc1 2048070 SHDXPPRABSXREW-UHFFFAOYSA-N 206.569 1.811 0 40 BDAB CSc1ncccc1C(=O)NCC1CC1 24924533 ZJVGXDNMAXKQOG-UHFFFAOYSA-N 222.313 1.943 0 40 BDAB Clc1nss/c1=N\C1=NCCS1 3844491 WFZDWBWLYYTBFT-YWEYNIOJSA-N 237.762 1.862 0 40 BDAB O=c1c2cccnc2nc2n1CCCCC2 1384439 GBCLDTSXPWMLHG-UHFFFAOYSA-N 215.256 1.518 0 40 BDAB C[C@@H]1CC(=O)N=C(SC(=O)C(F)(F)F)N1 6930223 MSFNGXBNQOZRBM-GSVOUGTGSA-N 240.206 1.073 0 40 BDAB COC(=O)c1cc(C(=O)O)n(-c2ccccc2)n1 57218588 SLJTZTNLUWMGGP-UHFFFAOYSA-N 246.222 1.357 0 40 BDAB in-vitro CCONC(=O)c1cncn1-c1ccc(F)cc1 12573671 SGVRNWPCRHIALC-UHFFFAOYSA-N 249.245 1.693 0 40 BDAB O=C(O)[C@@H]1[C@H]2C[C@@H]2CN1C(=O)c1ccc(F)cc1 108454239 GDVQTWSMSQVCRX-MIMYLULJSA-N 249.241 1.371 0 40 BDAB NCCNc1ccnc2ccc(F)cc12 107196295 INGSIQPTEIFOSY-UHFFFAOYSA-N 205.236 1.745 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)C1CCCCC1 36395961 YURBRBPDHCEPCI-NSHDSACASA-N 235.331 1.968 0 40 BDAB OCCN1CCN(C/C=C/c2ccccc2)CC1 22578806 IIOZWXHHYZCCSB-QPJJXVBHSA-N 246.354 1.310 0 40 BDAB CCCNc1ncc(CNCCCCO)cn1 62717730 ANBZKHSDOIPDTM-UHFFFAOYSA-N 238.335 1.161 0 40 BDAB CC(=O)c1c[nH]c(C(=O)N2CCOC[C@@H]2C)c1 46063726 HTQOTBMNWPSJHJ-QMMMGPOBSA-N 236.271 1.078 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)N(C)CC(N)=O)C1(C)C 46979951 AHFZTHRGKRWWIN-KOLCDFICSA-N 238.331 1.169 0 40 BDAB Cn1cc(COc2ccccc2N)cn1 12395365 OPKBTLYJEHINOY-UHFFFAOYSA-N 203.245 1.581 0 40 BDAB CNC[C@H]1C[C@@]12CCOc1ccccc12 54589278 KOEDKUUFMBXKGV-MFKMUULPSA-N 203.285 1.946 0 40 BDAB NC[C@]1(CO)C[C@@H]1c1c(F)cccc1Cl 62713513 OOIYCSVCKAYPSO-HQJQHLMTSA-N 229.682 1.904 0 40 BDAB CNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 57355543 SJKCTLVUKHLYSR-WCQYABFASA-N 246.310 1.342 0 40 BDAB Cc1cc(C)n(CCC(=O)NC2CCCC2)n1 12916070 VTEGJTGGTNFOGF-UHFFFAOYSA-N 235.331 1.949 0 40 BDAB O=S(=O)(O)OC[C@@H]1CCCN2CCCC[C@H]12 3881694 CNAMMIWTQITTHV-VHSXEESVSA-N 249.332 1.070 0 40 BDAB biogenic C[C@@]12CC(=O)N[C@H]1N=C(c1ccccc1O)C2 4108646 QUGAYZSPDUEXDT-CHWSQXEVSA-N 230.267 1.437 0 40 BDAB CCN[C@H]1CCN(c2ccccc2)C1=O 49647784 ZYMYDOGLNPBVHI-NSHDSACASA-N 204.273 1.401 0 40 BDAB in-vitro Cc1cc(O)c(C(=O)c2cccs2)c(=O)n1C 6556518 KMKPPPBBQUEYCO-UHFFFAOYSA-N 249.291 1.692 0 40 BDAB Cc1n[nH]c([C@H](NC(=O)[C@H]2C[C@@H]2C)C(C)C)n1 96418558 HJMPDYGCXCDDDV-UJNFCWOMSA-N 236.319 1.582 0 40 BDAB O=C(O)c1cncc(N2CCCCCC2)n1 5670257 WLAUDLMNJJQYJQ-UHFFFAOYSA-N 221.260 1.555 0 40 BDAB Cc1cc(Cn2cnc3ccccc3c2=O)no1 6842004 SLCNANPZFQBIKA-UHFFFAOYSA-N 241.250 1.741 0 40 BDAB CCCn1cccc1C(=O)N(C)Cc1ncc[nH]1 80526216 NCUAMGFOYQTKFE-UHFFFAOYSA-N 246.314 1.893 0 40 BDAB Cc1nc(Cc2noc(C[C@H]3C=CCC3)n2)no1 84281473 LOCBUFHXQIHJIF-VIFPVBQESA-N 246.270 1.861 0 40 BDAB Cc1n[nH]c(C)c1CCOC(=O)C1CC1 89283441 QJEQVLUMLPMHLM-UHFFFAOYSA-N 208.261 1.522 0 40 BDAB Cc1ccc(-n2cc3c(=O)[nH]cnc3n2)cc1 21729454 AJLJGMOIZLGWPN-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB O=C(NCC1(O)CCCC1)c1ccc(F)cc1 36110396 POFRXIYWGMYWAF-UHFFFAOYSA-N 237.274 1.861 0 40 BDAB CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)C(=O)O 3846316 PIJZJDNPYOBFDM-UPONEAKYSA-N 228.244 1.167 0 40 BDAB biogenic Cc1noc(C2CCN(c3cnccn3)CC2)n1 72348480 BZARSJMAEYNZAV-UHFFFAOYSA-N 245.286 1.552 0 40 BDAB CC(C)N1CCC(c2n[nH]c3nccnc23)CC1 72351948 LUQBQUZODJCGBG-UHFFFAOYSA-N 245.330 1.941 0 40 BDAB CNCc1ccnc(Br)c1 79438384 KMQWTXXQXBHNJU-UHFFFAOYSA-N 201.067 1.564 0 40 BDAB CNC(=O)[C@@]1(C)CCCN(c2ccnc(C)n2)C1 72382117 VSGFUDMGPYRYGL-ZDUSSCGKSA-N 248.330 1.138 0 40 BDAB CNc1ccc([C@@H]2CCCN2C=O)cn1 72212463 NCXSTDMNNFEJAL-JTQLQIEISA-N 205.261 1.417 0 40 BDAB Nn1c(S)nc2cc(Cl)ccc2c1=O 71289372 FGFZOZDUZYBTGP-UHFFFAOYSA-N 227.676 1.052 0 40 BDAB Cc1cccc(CN(C)C(=O)[C@@H](N)C(C)C)c1 37807860 VKPFZESDIHDHOY-ZDUSSCGKSA-N 234.343 1.937 0 40 BDAB CN(C(=O)[C@H]1CCCN1)c1ccc(F)cc1 77464331 UKLHIRLHIBDAHL-LLVKDONJSA-N 222.263 1.541 0 40 BDAB CCn1ccnc1SCc1nnc(C)o1 40034464 MBIFFIJWWSWUKK-UHFFFAOYSA-N 224.289 1.887 0 40 BDAB CCc1ccc2oc(=O)cc(CN)c2c1 41248438 TZGZNTJHWLHUKK-UHFFFAOYSA-N 203.241 1.814 0 40 BDAB O=C(O)c1ccnc2c(O)c(F)ccc12 85399986 ZMPCFOYRLHJAMR-UHFFFAOYSA-N 207.160 1.778 0 40 BDAB CC1(C)NCCN(Cc2ccccc2)C1=O 82476351 UENYRKBSPZZMIT-UHFFFAOYSA-N 218.300 1.397 0 40 BDAB Cc1cc(Cc2ccc(C(=O)O)o2)nn1C 85392403 WUFXIAVYYOBXBN-UHFFFAOYSA-N 220.228 1.611 0 40 BDAB COC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 82829104 UQKCRLKIAGDYAD-SECBINFHSA-N 215.293 1.890 0 40 BDAB CCOC(=O)CC(=O)c1cc(F)ccc1OC 85342987 OBCSRXWQNGNXNQ-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB OCCn1nccc1-c1ccc(F)cc1 96527608 YMVYBTUEWLFRRV-UHFFFAOYSA-N 206.220 1.682 0 40 BDAB CC(C)N(C(C)C)[C@H](CN)C(F)(F)F 96529444 ZMPAKHCOLOQKAD-MRVPVSSYSA-N 212.259 1.995 0 40 BDAB Cc1cc(F)ccc1C(=O)N1CC[C@H](CO)C1 95976265 CGIXCHAETIOXMX-JTQLQIEISA-N 237.274 1.589 0 40 BDAB O=C(CC[C@H]1CCCN1)N1CCCCC1 95095612 KZIMAPNGMGJOMM-LLVKDONJSA-N 210.321 1.531 0 40 BDAB CO[C@@H]1CCN(C(C)=O)[C@H]1Cc1ccccc1 96261275 LZXONIFKUWMKRL-UONOGXRCSA-N 233.311 1.865 0 40 BDAB CO[C@H]1C[C@H]2C[C@H]1CN2c1ncccn1 247923686 CVEHVWZQUCFCQQ-AEJSXWLSSA-N 205.261 1.090 0 40 BDAB c1cnc(N2CCC3(CCCNC3)CC2)nc1 257689260 ISTKVYKEZUIKJH-UHFFFAOYSA-N 232.331 1.447 0 40 BDAB COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2C[C@@H]12 261508518 UCZGUPXEYDZQBP-YIZRAAEISA-N 241.287 1.415 0 40 BDAB COC(=O)[C@@H]1CNC[C@@H]1c1ccc(C)s1 396889224 WRHCTXZASIJEAF-DTWKUNHWSA-N 225.313 1.533 0 40 BDAB CCn1cc(-c2noc([C@@H]3CCCNC3)n2)cn1 575410780 HJBBDGWGNDRXCL-SECBINFHSA-N 247.302 1.420 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H](O)[C@H]1C2 575440783 DJILWCVEWVIYRM-XKNYDFJKSA-N 227.304 1.671 0 40 BDAB CCOC(=O)c1ncccc1C1CCNCC1 669369672 FRAJBQGCSGEAGU-UHFFFAOYSA-N 234.299 1.725 0 40 BDAB CCCNC(=O)c1c(N)cnn1C(C)C 685936219 KSPFFYBEWYSPTC-UHFFFAOYSA-N 210.281 1.186 0 40 BDAB O=C(NCCNc1ncccn1)[C@H]1CC=CCC1 32913198 RYDLQDITMZYQAR-NSHDSACASA-N 246.314 1.361 0 40 BDAB COC(=O)c1cn(C)c2ccc(OC)cc12 44200230 NEVGJVIWXVBTQE-UHFFFAOYSA-N 219.240 1.974 0 40 BDAB O=C1Cc2c(ccnc2Br)N1 44713154 CBXVPOIXUKJUTE-UHFFFAOYSA-N 213.034 1.339 0 40 BDAB in-vitro CNC(=S)NCc1cc(-c2ccccc2)no1 54946572 FCCZDDSQSPCVOA-UHFFFAOYSA-N 247.323 1.936 0 40 BDAB Cc1cccc(C(=O)N[C@@H]2CCC[C@H]2CN)n1 61883053 IMBAFESMRRLGNR-WDEREUQCSA-N 233.315 1.247 0 40 BDAB COCC(=O)NCc1ccc(OC(F)F)cc1 39969272 YDHUMNWSFFJWBH-UHFFFAOYSA-N 245.225 1.551 0 40 BDAB CCc1nc(CC)n(C[C@H]2CCOC2)n1 84489961 OASSNPNXQLGISW-SECBINFHSA-N 209.293 1.439 0 40 BDAB CCCCN(C(=O)[C@H]1CCC(=O)N1)C1CC1 95949384 ZJGZKSMIKZRJJX-SNVBAGLBSA-N 224.304 1.056 0 40 BDAB Cc1cncc(C(=O)NCc2ccncc2)n1 1889103124 UPAOWUSZKBOBJX-UHFFFAOYSA-N 228.255 1.110 0 40 BDAB Cc1cc(-c2nnc(NC(=O)C3CC3)o2)nn1C 13591949 AEFMSRWPLGBZDI-UHFFFAOYSA-N 247.258 1.127 0 40 BDAB CN(Cc1ccc(F)cc1)[C@@H]1CC[C@@H]1O 585298581 XPWICXLIUOKRRW-NEPJUHHUSA-N 209.264 1.781 0 40 BDAB C[C@@H](Cc1ccccc1)NC1=NCCO1 5022117 NCVYXOYOFVEKCJ-JTQLQIEISA-N 204.273 1.593 0 40 BDAB CCn1nc(C)cc1CSCCC(=O)O 12398841 IGYZBMAGEHBLQA-UHFFFAOYSA-N 228.317 1.919 0 40 BDAB O=C1C[C@H](C(=O)O)[C@H](c2ccccc2)C1 16887606 MRQNYXGJZLWYHT-QWRGUYRKSA-N 204.225 1.834 0 40 BDAB in-vitro Cc1ccccc1CN1C[C@@H](CN)CC1=O 19669302 UTHQMIYCLSZKAF-LLVKDONJSA-N 218.300 1.302 0 40 BDAB COc1cccc(OCC(=O)NC(C)C)c1 4070098 XYOYWMNMDWALLS-UHFFFAOYSA-N 223.272 1.599 0 40 BDAB Cc1noc(COc2cccc(C(=O)O)c2)n1 20253499 APLUCKKOWGIGJR-UHFFFAOYSA-N 234.211 1.655 0 40 BDAB CC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1 31687771 YYXORIWGLJYIAI-WAYWQWQTSA-N 233.223 1.469 0 40 BDAB Cc1ccc2oc(=O)c(CCC(=O)O)nc2c1 106608 QMYMRFFXOLTZGD-UHFFFAOYSA-N 233.223 1.514 0 40 BDAB C[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCO1 40510199 AVQZLYGSKKONSZ-KOLCDFICSA-N 239.340 1.974 0 40 BDAB O=c1[nH]ccn(-c2ccc(Cl)cc2)c1=O 21365340 NUSDWVHAEOXSKM-UHFFFAOYSA-N 222.631 1.179 0 40 BDAB CCN1CCN(C(=O)c2cccc(C)n2)CC1 32909039 LBKKBVVAYXZOAY-UHFFFAOYSA-N 233.315 1.168 0 40 BDAB CN(C)CCCNc1cncc(Cl)n1 42784004 CHQUXWAWBOQEET-UHFFFAOYSA-N 214.700 1.494 0 40 BDAB CC[C@@H]1C[C@H](C)CN1C(=O)[C@@H]1CSC(=O)N1 78966801 MBCRBDMTHNKGAA-YIZRAAEISA-N 242.344 1.458 0 40 BDAB COc1ccc(OC(C)=O)cc1C(=O)O 1621368 KYPCBDKFSYMLLE-UHFFFAOYSA-N 210.185 1.319 0 40 BDAB CC(=O)Nc1c(C)cc(OCC(=O)O)cc1C 1670393 MQFVHAVMJZSALX-UHFFFAOYSA-N 237.255 1.725 0 40 BDAB in-vitro CC(=O)Nc1ccc2c(c1)CN(C)CO2 1679778 YMFBXQYELGQXNP-UHFFFAOYSA-N 206.245 1.427 0 40 BDAB COCCCOC(=O)C(Cl)(Cl)Cl 1685809 AUPQIUXIHSITEA-UHFFFAOYSA-N 235.494 1.936 0 40 BDAB CN(C=O)c1c(F)cc(C(=O)O)cc1F 1719664 WPAKBAYCCAQGDW-UHFFFAOYSA-N 215.155 1.256 0 40 BDAB CC[C@H](SC(CC)(CC)C(=O)O)C(N)=O 1752081 JELMABIMBUFUNK-ZETCQYMHSA-N 233.333 1.627 0 40 BDAB CC(=O)Oc1ccccc1CCC(=O)O 2566010 MTAAFLMZZIYJHI-UHFFFAOYSA-N 208.213 1.629 0 40 BDAB CCOc1cccc(C[C@@H](N)C(=O)O)c1 3679850 SEYVYCRBBASCRX-SNVBAGLBSA-N 209.245 1.040 0 40 BDAB Cn1sc(NC(=O)c2ccccc2)nc1=O 1401216 SSBKUYCZYQBQFN-UHFFFAOYSA-N 235.268 1.094 0 40 BDAB Cc1c(Sc2ccccc2)[nH]c(=O)[nH]c1=O 6520121 CTOOWBUBIRWOGC-UHFFFAOYSA-N 234.280 1.523 0 40 BDAB C[C@@H]1CCCCN1C(=O)c1cnccn1 1469218 MICBEIYHPVLFTJ-SECBINFHSA-N 205.261 1.491 0 40 BDAB C[C@H]1CCCN(c2cnn(C)c(=O)c2Cl)C1 26030076 NGTRVWOLWKKGQF-QMMMGPOBSA-N 241.722 1.670 0 40 BDAB N[C@H](Cc1cc2ccccc2o1)C(=O)O 44283669 LXXYHBLGLDQIEM-SECBINFHSA-N 205.213 1.387 0 40 BDAB O=S(=O)(N1CCCCC1)N1CCCCC1 1729552 ZVGYRRQWDXORHY-UHFFFAOYSA-N 232.349 1.203 0 40 BDAB O=C1NC2(CCCC2)C(=O)N1Cc1ccno1 9548676 ZSTIFCIJJQSDBF-UHFFFAOYSA-N 235.243 1.039 0 40 BDAB Cc1cc(O)n(C(=O)Nc2ccccc2O)n1 9926850 KPMAYWNMDOOJCF-UHFFFAOYSA-N 233.227 1.683 0 40 BDAB CCOC(=O)c1nc2cc(N)ccc2o1 103721573 OXTDWVGRGVECJL-UHFFFAOYSA-N 206.201 1.587 0 40 BDAB CCCNc1ncnc2c(C)nn(CC)c12 57280054 UGDLWRRBSJCMHG-UHFFFAOYSA-N 219.292 1.977 0 40 BDAB CC(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@H]21 20598151 NEJWOOYTADGXMH-TUAOUCFPSA-N 210.321 1.385 0 40 BDAB CC(C)CNC(=O)c1ccc2[nH]nnc2c1 12535130 VEVBABROZQAQFJ-UHFFFAOYSA-N 218.260 1.344 0 40 BDAB CN[C@H](CN)c1c(F)cccc1Cl 50269879 ZJYXZZRBIYAUPX-MRVPVSSYSA-N 202.660 1.698 0 40 BDAB Cc1ccc(S(=O)(=O)NCC(C)C)cc1N 20130628 OYTMVZZYQZTPNP-UHFFFAOYSA-N 242.344 1.512 0 40 BDAB Cc1ccc(CC(=O)O[C@@H](C)C(N)=O)cc1C 2657329 LLCPCJOEEGEOLG-JTQLQIEISA-N 235.283 1.263 0 40 BDAB CCc1nc2cc(NC(=O)[C@@H](C)N)ccc2o1 37770430 MYAUZRYHPVIMTP-SSDOTTSWSA-N 233.271 1.676 0 40 BDAB CC[C@H](C)NC(=O)CSc1nncs1 12932399 BPPUQKKKHDGCRC-LURJTMIESA-N 231.346 1.545 0 40 BDAB CCn1cc(NC(=O)Nc2cccnc2)cn1 48954343 SQEKBAWGYQHFLC-UHFFFAOYSA-N 231.259 1.942 0 40 BDAB Nc1nc(C(=O)O)ccc1Br 71256967 SXKGMTDVECHQRI-UHFFFAOYSA-N 217.022 1.125 0 40 BDAB in-vitro O=C(Nc1ccc(F)cc1)[C@@H]1CSCN1 19505244 VZNAJLPSIVNYNS-VIFPVBQESA-N 226.276 1.427 0 40 BDAB in-vitro CCN(CCO)Cc1cccc(OC)c1 49754447 WRCNCAWIONUDLL-UHFFFAOYSA-N 209.289 1.509 0 40 BDAB CCC[C@](C)(CO)NC(=O)Nc1cc(C)on1 72288984 VLXGODQPKRJZSD-LLVKDONJSA-N 241.291 1.656 0 40 BDAB COc1cccc(CNC(=O)CSC)c1 6847109 VSDMFMSGPTVNKK-UHFFFAOYSA-N 225.313 1.674 0 40 BDAB O=C(O)[C@@H]1CCCN1CCOc1ccccc1 19787902 FDMHIVHTQVJYCL-LBPRGKRZSA-N 235.283 1.614 0 40 BDAB CN(CCC(N)=O)Cc1ccc(Cl)s1 16343580 BBLHXPWKBNFXSU-UHFFFAOYSA-N 232.736 1.709 0 40 BDAB Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)no1 17721427 FCFPJXRECBSPBD-DTORHVGOSA-N 224.260 1.232 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)Nc1ccccc1 18174036 PPGLAYZAJNTCKJ-SECBINFHSA-N 235.287 1.333 0 40 BDAB N[C@@H]1CCC[C@@H]1C(=O)N1Cc2ccccc2C1 85373808 KDKHCURQUSIWTO-QWHCGFSZSA-N 230.311 1.656 0 40 BDAB O=C(O)CN1C(=O)C(F)(F)Oc2ccccc21 88611540 CEFGMITYUMVYAJ-UHFFFAOYSA-N 243.165 1.089 0 40 BDAB in-vitro CCO[C@@H](C)c1noc([C@H]2CCOC2)n1 89984976 MASDLHZIASGWNS-YUMQZZPRSA-N 212.249 1.671 0 40 BDAB CC[C@@](C)(CCO)NCc1ccc(CO)o1 89942054 YKBPSHGYOPRORB-LBPRGKRZSA-N 227.304 1.413 0 40 BDAB CCN(CC)C(=O)COc1ccc2cn[nH]c2c1 89967655 SFZPONXYTMSOTE-UHFFFAOYSA-N 247.298 1.810 0 40 BDAB CCCC(=O)N(CC(F)(F)F)[C@H]1CCOC1 89949355 YAVZJWKARUIHPN-QMMMGPOBSA-N 239.237 1.966 0 40 BDAB CC(=O)Oc1cc(C(C)=O)c(O)cc1O 75618768 KBKBELCGLKEDGK-UHFFFAOYSA-N 210.185 1.226 0 40 BDAB COc1c[nH]c(CN2CCCCCC2)cc1=O 62716008 JTOOWAPCXLLSAO-UHFFFAOYSA-N 236.315 1.760 0 40 BDAB CC(C)(C)OC(=O)NC1(CCO)CCC1 38974863 QTCZTBMOUJLXQC-UHFFFAOYSA-N 215.293 1.816 0 40 BDAB O=C(O)[C@H]1CCc2c(ccc(F)c2F)N1 217612161 CNPJXHPOCZXPDV-MRVPVSSYSA-N 213.183 1.776 0 40 BDAB CCOc1cc(N[C@@H]2CCCNC2)ncn1 79438874 OYBQHNWZNZNXBG-SECBINFHSA-N 222.292 1.039 0 40 BDAB Cc1cnc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cn1 33023852 DCXYBKRFASEWPF-NXEZZACHSA-N 233.315 1.903 0 40 BDAB Nc1cccc(Cl)c1Sc1nncn1N 70462298 LVYAHDBKRLORPF-UHFFFAOYSA-N 241.707 1.379 0 40 BDAB Nc1cc(C(=O)Nc2ccccc2)[nH]n1 70646771 COAWVMQPESGZFZ-UHFFFAOYSA-N 202.217 1.244 0 40 BDAB C[C@H](c1cnccn1)N1CCCC[C@@H]1CN 70026284 TXAUAHKBMGAYJU-GHMZBOCLSA-N 220.320 1.351 0 40 BDAB CNc1cc([C@@H]2CCN(C(C)=O)C2)nc(C)n1 72187570 HEHMYWKLHNXYLY-SNVBAGLBSA-N 234.303 1.163 0 40 BDAB CCN(CC)c1cc(C)c(CNC)cn1 72223273 LVTQHWLVGJYMPL-UHFFFAOYSA-N 207.321 1.956 0 40 BDAB CN[C@@H]1CCCN(c2ncc(C)c(Cl)n2)C1 72203547 HUZJRAXNHHTFKT-SECBINFHSA-N 240.738 1.627 0 40 BDAB CCOC(=O)c1cnc(CN(C)C)nc1C 72221001 VUIOYYOFNFLYGH-UHFFFAOYSA-N 223.276 1.023 0 40 BDAB Nc1ccccc1[C@H](O)c1ccncc1 75601585 UPRNOIGBHHUETE-GFCCVEGCSA-N 200.241 1.746 0 40 BDAB CCOC(=O)c1cn2cnc(Cl)cc2n1 44831740 WMQUXPLJSXZVPY-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB CS[C@H]1CCC[C@@H]1NC(=O)NCC(C)(C)O 80489693 NIIXDLLTNULOGG-IUCAKERBSA-N 246.376 1.341 0 40 BDAB CC(C)Cc1nc(C2CCNCC2)no1 41218821 LJHDQZGJWQNBTI-UHFFFAOYSA-N 209.293 1.735 0 40 BDAB CC[C@@H](C)NC(=S)Nc1ncccn1 225175937 RQAANKJJSMANJB-SSDOTTSWSA-N 210.306 1.562 0 40 BDAB CN1CCC[C@H](C(=O)NCc2ccco2)C1 82304939 SDHAVIFGVAPSSO-JTQLQIEISA-N 222.288 1.238 0 40 BDAB COCCn1c(C)cc(/C=C/C(=O)O)c1C 223752721 HSZXZHVYANBQFP-SNAWJCMRSA-N 223.272 1.849 0 40 BDAB CCOCCCNC[C@@H](C)C(=O)OC(C)(C)C 47219090 PIGIANFZCGEGAX-LLVKDONJSA-N 245.363 1.980 0 40 BDAB Cn1cc(Cl)c(I)n1 86788512 CRIXGBBCBWNMDI-UHFFFAOYSA-N 242.447 1.678 0 40 BDAB O=C(NC1CCC(F)(F)CC1)c1cnc[nH]1 336595654 HQOMFZFFPJLHOA-UHFFFAOYSA-N 229.230 1.717 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@@H](O)C(C)(C)C 96519443 GPAZWYBPJBPCFN-HTQZYQBOSA-N 208.323 1.217 0 40 BDAB CC(C)Cn1cccc([C@H]2CCCN2)c1=O 96510365 JNQPYADPOGVZOQ-GFCCVEGCSA-N 220.316 1.929 0 40 BDAB C[C@@H]1C[C@H]2CN(C(=O)c3ccsc3)C[C@H]2O1 96045719 ANCPOAAYEISLLE-DVVUODLYSA-N 237.324 1.998 0 40 BDAB COCOc1cccc([C@@H](N)CC(=O)O)c1 90556418 PUNQTUQIUFKRBE-JTQLQIEISA-N 225.244 1.144 0 40 BDAB Cc1ncc(CS[C@@H]2CCN(C)C2=O)s1 98010278 LDBLFDMSUBCEBF-SECBINFHSA-N 242.369 1.915 0 40 BDAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2CC(N)=O 245239558 KLJGVUQYOSEUJV-YVZVNANGSA-N 209.289 1.503 0 40 BDAB CCOCCCNCc1ccnn1C(F)F 256050152 CYALCPUVYNNTEH-UHFFFAOYSA-N 233.262 1.794 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)c1ccnc(O)c1 604940609 VQFGSDBDKPQBHM-SECBINFHSA-N 224.260 1.129 0 40 BDAB CCn1ccc(CNCc2cc(C)nn2C)n1 256054417 WEKUHJYLSUMVKA-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB O=Cc1ncccc1S(=O)(=O)C(F)(F)F 252485537 GXZKDCPDDBKCGI-UHFFFAOYSA-N 239.174 1.188 0 40 BDAB NC(=O)c1cnn(-c2cc(F)cc(F)c2)c1 575602455 KRAAUSJQAVQJFN-UHFFFAOYSA-N 223.182 1.249 0 40 BDAB CC(C)n1ncc2c1C[C@@H](CN)CCC2 575424768 MMAUIXWSPLVZIP-JTQLQIEISA-N 207.321 1.918 0 40 BDAB Cc1ccc(O[C@H]2CN3CCC2CC3)nc1 146783459 WDJFTCYKNKPUCU-LBPRGKRZSA-N 218.300 1.863 0 40 BDAB C[C@@H]1CN(C(=O)c2cnns2)CC(C)(C)O1 49181083 AGKKSHARSGMPCY-SSDOTTSWSA-N 241.316 1.178 0 40 BDAB COC(OC)[C@H](F)C(=O)Nc1ccccc1N 96171717 VOINOURTRLWNHH-SECBINFHSA-N 242.250 1.164 0 40 BDAB C[C@H]1CN(CCCO)CCN1c1nccs1 95373372 BYFQJCWGOAJORR-JTQLQIEISA-N 241.360 1.036 0 40 BDAB CSc1ncc(Cl)c(C(=O)N(C)C)n1 27666097 QZHZLVLOPVATBB-UHFFFAOYSA-N 231.708 1.554 0 40 BDAB CN1C(=O)/C(=C\c2cccnc2)N(C)C1=S 5798096 VCVHRXQWVDSWIK-RMKNXTFCSA-N 233.296 1.111 0 40 BDAB C[C@@H](c1cccc(F)c1)n1cc(C(=O)O)nn1 14628912 MHCOWGCNANJGQO-ZETCQYMHSA-N 235.218 1.725 0 40 BDAB CCC/N=c1\ssc(=O)n1CCC 18030898 DYWXBQNBFKMWCC-CLFYSBASSA-N 218.347 1.692 0 40 BDAB CN(CCNN(C)C)Cc1ccccc1Cl 19167027 JYOXCDJOLIUSAH-UHFFFAOYSA-N 241.766 1.838 0 40 BDAB COC(=O)c1nc(Cl)cc(Cl)c1N 168727863 HNLGJXYLCCHXJU-UHFFFAOYSA-N 221.043 1.757 0 40 BDAB C[C@H](C(N)=O)N(C)Cc1cccc(Cl)c1 6975761 TZLVRVGHLBWTIF-MRVPVSSYSA-N 226.707 1.646 0 40 BDAB CONS(=O)(=O)/C=C/c1ccccc1 70267236 FXTLLYPRSZNEEA-BQYQJAHWSA-N 213.258 1.138 0 40 BDAB C[C@H](Sc1ncccc1Cl)C(N)=O 11033778 JPEGAWLZAPZPGE-YFKPBYRVSA-N 216.693 1.701 0 40 BDAB CCCC(=O)N1CCC(n2ccnn2)CC1 533081393 RRSXGHDTFDBACO-UHFFFAOYSA-N 222.292 1.242 0 40 BDAB Cc1nn(C(=N)N)c(C)c1Br 40162918 IQTIKBXUFSKJFY-UHFFFAOYSA-N 217.070 1.004 0 40 BDAB CCN1CNC(=S)N(c2ccccc2)C1 20189006 UBDAFFLCYTVJAS-UHFFFAOYSA-N 221.329 1.618 0 40 BDAB C[C@@H]1CN(C(=O)c2ccccc2N)C[C@@H](C)O1 20280985 JVWLOBQTINYITA-NXEZZACHSA-N 234.299 1.518 0 40 BDAB CN(C)c1ccc(NC(=O)[C@H]2CCCO2)cn1 20371785 NTLITBCKWBPBRM-SNVBAGLBSA-N 235.287 1.265 0 40 BDAB CC(C)CCNC(=O)Cn1ccccc1=O 40460930 WBGBWGSCVJRPJE-UHFFFAOYSA-N 222.288 1.011 0 40 BDAB COc1ccc(-c2[nH]ncc2C(=O)O)c(OC)c1 20439798 WQYRQAVCFMRHDW-UHFFFAOYSA-N 248.238 1.792 0 40 BDAB CC(=O)N[C@@H](Cc1c(C)cc(C)cc1C)C(=O)O 41303219 WBDMLRIAGOYQAV-ZDUSSCGKSA-N 249.310 1.744 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(CN)cc1 22143216 FWYCYHLNNZQGIU-VIFPVBQESA-N 206.289 1.674 0 40 BDAB in-vitro Cc1n[nH]c(SC[C@@H]2CCCCO2)n1 22988889 FKPDBEFGYHADSH-QMMMGPOBSA-N 213.306 1.774 0 40 BDAB O=C(NCCCOCc1ccco1)C1CC1 54226909 AKDIIQVGQOMANG-UHFFFAOYSA-N 223.272 1.713 0 40 BDAB O=C(N[C@@H]1CCc2ccccc21)N1CCOCC1 54392293 JBAGPHBXTSJCMM-CYBMUJFWSA-N 246.310 1.716 0 40 BDAB COC(=O)C(C)(C)CNC(=O)c1occc1C 84251132 QBPULMQGDQIJEM-UHFFFAOYSA-N 239.271 1.517 0 40 BDAB CC1CCN(c2cc(Cl)nc(N)n2)CC1 24056280 FYSVJFVAIZGAMS-UHFFFAOYSA-N 226.711 1.949 0 40 BDAB CC[C@H](C)NC(=O)CN1C[C@@H](C)OC[C@@H]1C 106048948 RWMMOYDTTZOTLV-GARJFASQSA-N 228.336 1.010 0 40 BDAB COc1ccc(C)cc1NC(=O)NC(C)=O 1754045 KMOVNJJIZLOSCX-UHFFFAOYSA-N 222.244 1.672 0 40 BDAB Cc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)O 34507809 YGYZEHXIHONBML-UHFFFAOYSA-N 248.687 1.750 0 40 BDAB CN1C(=O)C[C@]2(C)C1=CCc1scnc12 1591464 FGXSQKVEJXRMMM-LLVKDONJSA-N 220.297 1.703 0 40 BDAB NC(=O)c1ccc(OCc2ccccc2)nc1 1620774 UWPOXVVHFUICDQ-UHFFFAOYSA-N 228.251 1.760 0 40 BDAB CCOC(=O)C1CCN(Cc2ccncc2)CC1 2563772 LSUOSTHKSMZNTN-UHFFFAOYSA-N 248.326 1.857 0 40 BDAB CC[C@H](C)NC(=O)CNC(=O)c1ccc(C)cc1 25045494 HYRIIXUGEGUDTI-NSHDSACASA-N 248.326 1.640 0 40 BDAB CC(C)C(=O)NC[C@@H](Cc1ccccc1)N(C)C 57287986 YAYKLCBHEWPFDV-CQSZACIVSA-N 248.370 1.932 0 40 BDAB O=C(O)C1(NCc2cccnc2)CCCCC1 8698561 NIWNEXMXWNMYEO-UHFFFAOYSA-N 234.299 1.959 0 40 BDAB O=C(NCc1ccco1)NC[C@H]1CCCO1 44889703 RMNGQPCKWAXJBL-SNVBAGLBSA-N 224.260 1.258 0 40 BDAB CC[C@H]1CN(C(=O)NCc2ccco2)CCO1 44917347 XXKPIQIPRMIOQT-JTQLQIEISA-N 238.287 1.600 0 40 BDAB CCCCN(C)[C@H](C(N)=O)c1ccccc1 29118072 PGPBEDCNQQEDML-LBPRGKRZSA-N 220.316 1.945 0 40 BDAB O=C(Nc1ccc(F)c(F)c1)[C@H]1C[C@@H]1[N+](=O)[O-] 47240696 HHLVKEOLXQBQIG-RCOVLWMOSA-N 242.181 1.569 0 40 BDAB Cc1nc(CSc2nncn2C(C)C)no1 48325295 YEMNSVSUWCREPB-UHFFFAOYSA-N 239.304 1.843 0 40 BDAB CCONC(=O)c1ccc(OC)c(OC)c1 12820528 RCYTUEXZKWRTQH-UHFFFAOYSA-N 225.244 1.385 0 40 BDAB C[C@@H]1CN(C(=O)c2cscn2)[C@H](C)CO1 62658815 DXFLUENOVSRUSW-HTQZYQBOSA-N 226.301 1.393 0 40 BDAB O=C([C@H]1C[C@H]1c1ccccc1)N1CCNCC1 38478353 WHBRACGDXAWFBY-STQMWFEESA-N 230.311 1.222 0 40 BDAB Cc1cccc(NC(=O)N2CCOC[C@@H]2C)n1 97142794 JZBQKBDJFFLLML-JTQLQIEISA-N 235.287 1.643 0 40 BDAB C[C@@H](NC(=O)NC[C@H]1CCCO1)c1cccnc1 13331913 GHESFEFPONFTSX-ZYHUDNBSSA-N 249.314 1.621 0 40 BDAB Cn1c(SCC(=O)O)nnc1-c1ccco1 4294291 MEEKIIKJJLHMBC-UHFFFAOYSA-N 239.256 1.252 0 40 BDAB O=C(O)c1ccc(OCCN2CCCC2=O)cc1 4975449 ASBZZVKNXFBYOF-UHFFFAOYSA-N 249.266 1.386 0 40 BDAB Cc1nc2ncnn2c(N2CCCC2)c1Cl 4993535 QPMORCAKSJHXGH-UHFFFAOYSA-N 237.694 1.686 0 40 BDAB CN(C)C(=O)c1occc1Br 81604111 BROOJORCKNUGSV-UHFFFAOYSA-N 218.050 1.744 0 40 BDAB O=C(c1ccoc1)N1CCC[C@H](n2cccn2)C1 69328707 LONZGAKBEPSPII-LBPRGKRZSA-N 245.282 1.953 0 40 BDAB COc1cc(C(=O)Nc2cnccn2)ccc1F 97379930 ZNQRYKRKYOLQGO-UHFFFAOYSA-N 247.229 1.877 0 40 BDAB CCOCCSc1nnnn1CC(C)C 96990046 XLSYRRNCVIGLFM-UHFFFAOYSA-N 230.337 1.458 0 40 BDAB Nc1cccc(CC(=O)OCC2CC2)c1 20155066 KWVIHYDRERBBRA-UHFFFAOYSA-N 205.257 1.765 0 40 BDAB CCOP(=O)(CC1OCCO1)OCC 39384365 HSSAUZCHJFPHHE-UHFFFAOYSA-N 224.193 1.625 0 40 BDAB OC1=Nc2n[nH]cc2[C@@H](c2cccnc2)C1 31810318 LCJRQSLPTRAJKS-MRVPVSSYSA-N 214.228 1.928 0 40 BDAB CC(C)(C(=O)N1CCOCC1)c1ccccc1 32903716 MRVPGVFMKIONTM-UHFFFAOYSA-N 233.311 1.823 0 40 BDAB CCOCCCN[C@H]1CCCC[C@@H]1N 218855898 MCYAFTKGZSEWLU-QWRGUYRKSA-N 200.326 1.273 0 40 BDAB CN(C)CCN1CCc2c(N)cccc21 70614520 LDZPOSWPFWJCEE-UHFFFAOYSA-N 205.305 1.193 0 40 BDAB CCNS(=O)(=O)c1cc(F)cc(F)c1 37022151 QBNJYCZXLHIAJW-UHFFFAOYSA-N 221.228 1.263 0 40 BDAB C[C@H]1CNCCN1Cc1c(F)cccc1F 71978825 BBGLPBXJJUZCQW-VIFPVBQESA-N 226.270 1.759 0 40 BDAB COC(=O)c1cc(N)c(OC)cc1OC 39291219 RYVYYLPISGDRFX-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB C[C@]1(C(=O)O)Cc2ccc(F)cc2C(=O)O1 125316181 HULZBQUVVYJDKW-LLVKDONJSA-N 224.187 1.382 0 40 BDAB CCN(C(=O)c1cc(N)nn1C)c1ccccc1 72338212 CRUBGTIUENDOPT-UHFFFAOYSA-N 244.298 1.669 0 40 BDAB CCOC(=O)c1cccc2c1ccc[n+]2[O-] 72220764 HJBQXOZVPYFEAY-UHFFFAOYSA-N 217.224 1.650 0 40 BDAB Cn1cc([C@H]2SCC(O)=Nc3[nH]ncc32)cn1 79476506 OMEPIXIVHULMDC-SECBINFHSA-N 249.299 1.567 0 40 BDAB CC(C)CNC(=O)[C@@H](C)Cn1cc(Cl)cn1 32611187 UZZLTAOMJGOFDZ-VIFPVBQESA-N 243.738 1.945 0 40 BDAB Cc1ccccc1-c1nc(C(N)=O)c(NN)o1 72238621 MLROBHYZDCCSBI-UHFFFAOYSA-N 232.243 1.035 0 40 BDAB Cc1csc(C(=O)NCCn2ccnc2C)c1 49460715 ZMAWWKRAIOBEMR-UHFFFAOYSA-N 249.339 1.991 0 40 BDAB CN1C[C@@H](c2ccccc2)C2(CCNCC2)C1=O 44137224 XTFHTONEBIPPKW-ZDUSSCGKSA-N 244.338 1.612 0 40 BDAB COc1cc(C(=O)NCc2cccs2)ncn1 225526558 OHERPMZVCUMCRA-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB Cc1ccc(N2CCN(CCCCN)CC2)cc1 82553797 NBIYVLQYFOXZON-UHFFFAOYSA-N 247.386 1.856 0 40 BDAB Cc1ccccc1CN(CCO)C1CC1 48065241 WWWNGMQQKGGNQK-UHFFFAOYSA-N 205.301 1.952 0 40 BDAB Cc1nn(C)c(CCO)c1Br 84272839 FKGHFGXOQXOHAT-UHFFFAOYSA-N 219.082 1.026 0 40 BDAB N[C@H](CC(=O)O)Cc1ccc(F)cc1F 82534766 UJSFLDYTZWFWMS-QMMMGPOBSA-N 215.199 1.309 0 40 BDAB CCCCOCCCNC[C@H](C)C(=O)OC 47219157 YCWIPQYSLFYFGK-NSHDSACASA-N 231.336 1.592 0 40 BDAB COc1cc(-c2nc(C)n[nH]2)ccc1O 85384066 VVOWHBFJJXHCCD-UHFFFAOYSA-N 205.217 1.494 0 40 BDAB O=S(=O)(O)c1ccc(F)cc1CCF 199760281 COLIHSYKTCCUPM-UHFFFAOYSA-N 222.212 1.584 0 40 BDAB COc1cc2c(cc1OC)CC(CN)C2 84772500 IDVPQZZCKCBKIT-UHFFFAOYSA-N 207.273 1.377 0 40 BDAB Cn1ccc2cccc(N3C(=O)CNC3=O)c21 334350999 GBZQSIYUIIEDGR-UHFFFAOYSA-N 229.239 1.235 0 40 BDAB C[C@@H]1CCc2c(O)nc(C(F)(F)F)nc2N1 96517534 HKYPGSSCGYDWTN-SCSAIBSYSA-N 233.193 1.948 0 40 BDAB CCOC(=O)c1[nH]c(=O)[nH]c1-c1ccccc1 90463608 GRVOQHRURGIAJJ-UHFFFAOYSA-N 232.239 1.547 0 40 BDAB COC(=O)COc1cc(C(F)(F)F)cc(C)n1 96528053 VHOLKMCVICZCOF-UHFFFAOYSA-N 249.188 1.961 0 40 BDAB Cc1nc(N2CC[C@@H](N)C2)c2ccccc2n1 96516018 UWCOXYYPAUZJPX-SNVBAGLBSA-N 228.299 1.476 0 40 BDAB CCCCN1CCN(C[C@H](N)[C@@H](C)CC)CC1 96523967 PKZJXTQSBPXKCW-KBPBESRZSA-N 241.423 1.778 0 40 BDAB CO[C@@H]1CN(C2CCCC2)Cc2ccnn2C1 247834578 IOPGONIETHSFCO-CYBMUJFWSA-N 235.331 1.656 0 40 BDAB Cc1nc(-c2ncc[nH]2)cc([C@@H]2CCCN2)n1 257244127 IJYLPKCHLCIBCV-VIFPVBQESA-N 229.287 1.600 0 40 BDAB CCOC(=O)c1ccc(C(=O)COC)o1 382361876 PYFCXVSFOKMBGN-UHFFFAOYSA-N 212.201 1.285 0 40 BDAB Cc1ccc(CO)c(-c2cn(C)nn2)c1 665208601 XIINFJCHNWUCTA-UHFFFAOYSA-N 203.245 1.283 0 40 BDAB Cc1nc(CCNC(=O)N2CCC2)cs1 44967751 WCMCPUPBELJJOP-UHFFFAOYSA-N 225.317 1.409 0 40 BDAB COc1cc(-c2nnn[nH]2)cc(Cl)c1OC 37895450 KCSBLBALZCXWPS-UHFFFAOYSA-N 240.650 1.537 0 40 BDAB O=C(Nc1ccc(Cl)cn1)N1CC[C@H](O)C1 75108724 NWLZWULWKALEQJ-QMMMGPOBSA-N 241.678 1.334 0 40 BDAB COCc1cccc(NC(=O)NCCCO)c1 58059059 XUNQXVDIVRPBBN-UHFFFAOYSA-N 238.287 1.337 0 40 BDAB CC(=O)[C@@H](C)n1nc(C2CC2)ccc1=O 585384407 PKKXKMVQVGKPII-SSDOTTSWSA-N 206.245 1.271 0 40 BDAB C[C@@H](NCC[C@H]1CCCN1C)C1CCOCC1 96492061 MTVSZIOPBPOQPB-TZMCWYRMSA-N 240.391 1.875 0 40 BDAB CC(C)CNC(=O)c1cn(C(C)C)nc1N 1548918995 ACAOSFSESUAJMO-UHFFFAOYSA-N 224.308 1.432 0 40 BDAB Cc1cccc(NC(=O)[C@@H](N)C(C)C)n1 11805355 RPPGMUVXFFONCE-JTQLQIEISA-N 207.277 1.312 0 40 BDAB COc1cccc(OC[C@H]2CNCCO2)c1 11587414 CAIBSLGEKNOIJR-GFCCVEGCSA-N 223.272 1.062 0 40 BDAB CCN1C(=O)N[C@](C)(c2cccs2)C1=O 19526723 XMEZHOFMVQPJBO-SNVBAGLBSA-N 224.285 1.535 0 40 BDAB Cc1cc(N(C)C)nc([C@H]2CCCN2)n1 19686546 UGWNRTTXBPUJQL-SECBINFHSA-N 206.293 1.276 0 40 BDAB COC(=O)/C=C/S/C=C/C(=O)OC 1712072 HVMQICOARZGTLQ-GGWOSOGESA-N 202.231 1.093 0 40 BDAB Cc1c(C)[n+]([O-])c(-c2cccs2)n1O 3190199 DKDXJCWJRBPMOF-UHFFFAOYSA-N 210.258 1.704 0 40 BDAB C[C@@H]1COC(C(C)(C)C2=N[C@H](C)CO2)=N1 3592867 MUFYSMUEBCWPGF-HTQZYQBOSA-N 210.277 1.647 0 40 BDAB C[C@H]1CN(Cc2ccccc2)[C@@H](C)CN1 21986704 WJTCHBVEUFDSIK-RYUDHWBXSA-N 204.317 1.869 0 40 BDAB in-vitro Cc1cccc(NC(=O)c2ccc[n+]([O-])c2)c1 8707035 CZFHYJJKJYHCJU-UHFFFAOYSA-N 228.251 1.881 0 40 BDAB C[C@H]1COC[C@@H](C)N1C(=O)c1ccco1 40634461 JVSPASRMTLDZBK-DTORHVGOSA-N 209.245 1.529 0 40 BDAB O=C(Cn1cccn1)Nc1ccccc1 32491758 SEIIOVIEEGUUFP-UHFFFAOYSA-N 201.229 1.522 0 40 BDAB CCN1CCN(Cc2nc(C(C)C)no2)CC1 42243195 GRMYUDZPIRIJSE-UHFFFAOYSA-N 238.335 1.331 0 40 BDAB CN(C)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1 5509015 FLMRCMWDPRPBGI-OLZOCXBDSA-N 232.327 1.468 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)N1C[C@@H](C)O[C@H](C)C1 6726070 QUPIUYNKDWUNKQ-OPRDCNLKSA-N 243.303 1.123 0 40 BDAB Nc1nccnc1C(=O)OCc1cccc(F)c1 14059676 ZTQAWPGKBNQDKL-UHFFFAOYSA-N 247.229 1.555 0 40 BDAB CN1CCC2(CCCN2C(=O)c2cc[nH]n2)CC1 334148681 CAERZZFAOQDBQH-UHFFFAOYSA-N 248.330 1.110 0 40 BDAB Cc1nn(-c2ccccc2)c(O)c1CCC(=O)O 100117658 LLUHBMJAWWYLPE-UHFFFAOYSA-N 246.266 1.904 0 40 BDAB Nc1ncnc2nc(-c3ccc(Cl)cc3)nn12 20153933 MJLHCMVGCAUDBG-UHFFFAOYSA-N 246.661 1.422 0 40 BDAB CC[C@@H](CNC(=O)c1ccco1)N1CCCC1 40522390 ZBHLCIWEWMSIOJ-NSHDSACASA-N 236.315 1.884 0 40 BDAB CCc1nncn1CCNC[C@H]1C[C@H]2C=C[C@H]1C2 101543953 NIOOMRSYZYPXBY-RWMBFGLXSA-N 246.358 1.642 0 40 BDAB C1=C[C@H]2C[C@H]1C[C@@H]2CNCc1ccon1 101544062 OYRQCMNAVVXPTR-GARJFASQSA-N 204.273 1.976 0 40 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248.326 1.649 0 40 BDAB CCOc1cncc(NCCc2cnn(C)c2)n1 91453931 CGYCOVWDXJPOBH-UHFFFAOYSA-N 247.302 1.263 0 40 BDAB CCn1ccnc1CN1CCN(C)C[C@@H]1C 69702792 QYPCDYOKZCTECP-NSHDSACASA-N 222.336 1.039 0 40 BDAB CC(C)Cc1ccc(CNC(CO)CO)cc1 88296694 PRZHQFNZBPFQJX-UHFFFAOYSA-N 237.343 1.328 0 40 BDAB Cc1[nH]c2nc(-c3cccnc3)nn2c(=O)c1C 18221920 JVIBEDPKSLZFNW-UHFFFAOYSA-N 241.254 1.096 0 40 BDAB CN(C)CCCNc1nc2ccccc2[nH]1 8701457 AHVLSCXTMGXAJB-UHFFFAOYSA-N 218.304 1.927 0 40 BDAB CCNc1ccc2nnc(C(F)(F)F)n2n1 8980480 FMVFYJMBKDFDPD-UHFFFAOYSA-N 231.181 1.575 0 40 BDAB CC(C)(C)OC(=O)NC1(CN)CCOCC1 95836113 BGPVAGINRNAFSY-UHFFFAOYSA-N 230.308 1.019 0 40 BDAB in-vitro CCc1cc(NCCCC(=O)O)nc(C)n1 84081937 IMZVELBSWMYSBO-UHFFFAOYSA-N 223.276 1.624 0 40 BDAB C[C@H](NC(=O)CC1CCCC1)C(=O)N(C)C 95949378 VGRQIEADMKCKNR-VIFPVBQESA-N 226.320 1.160 0 40 BDAB CCn1nc(C)c(CNc2nncs2)c1C 97045239 KPGMZOUOJXOVGX-UHFFFAOYSA-N 237.332 1.983 0 40 BDAB O=C(NCCNc1ccccc1)c1ccc[nH]1 75142348 GGOMXUQIKUTZDB-UHFFFAOYSA-N 229.283 1.857 0 40 BDAB NC[C@H](c1c(F)cccc1F)N1CCOCC1 22214728 NUHFWVQMJUJGBF-LLVKDONJSA-N 242.269 1.297 0 40 BDAB N[C@@H]1CCOc2ccc(Cl)cc2[C@@H]1O 62571383 JBXZVDCLOHBTJT-SCZZXKLOSA-N 213.664 1.483 0 40 BDAB Cc1cnc(Cl)nc1-c1ccnn1C 36719721 CRYNTXAGEOUKPT-UHFFFAOYSA-N 208.652 1.839 0 40 BDAB CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CO 38236407 MAQDDMBCAWKSAZ-HIFRSBDPSA-N 247.338 1.805 0 40 BDAB in-vitro CCOC(=O)c1cc(=O)c2cc(OC)ccc2[nH]1 37637169 RMUFBSDAMSUEJG-UHFFFAOYSA-N 247.250 1.713 0 40 BDAB CCNCc1cnc(Cl)nc1Cl 72194560 XDFFGSSBEGHGIB-UHFFFAOYSA-N 206.076 1.893 0 40 BDAB O=C(O)[C@H]1Cc2ccccc2C[C@@H]1C(=O)O 39258223 PDIYUGFOSZZYOF-UWVGGRQHSA-N 220.224 1.187 0 40 BDAB CC(=O)N1CCCC[C@H]1CN(CCO)C(C)C 79405423 SYJMBZSGIUGZJF-ZDUSSCGKSA-N 242.363 1.090 0 40 BDAB c1ccc(CCN2CCCOCC2)cc1 334463685 ZQSSGGVCOAEKRI-UHFFFAOYSA-N 205.301 1.951 0 40 BDAB CC(C)N(CC(=O)O)CC(=O)c1nccs1 79421925 AWOGRUOAITVUDM-UHFFFAOYSA-N 242.300 1.121 0 40 BDAB CCCOc1ccc(C(=O)OC)cc1N 36225709 CJQRGFWGVWRUTL-UHFFFAOYSA-N 209.245 1.844 0 40 BDAB COC(=O)[C@]12CC[C@H]([C@@H]1C(=O)O)C2(C)C 218262021 ISPPJDNULGQNAE-AMXGMDGSSA-N 212.245 1.296 0 40 BDAB Cc1ccc(/C=C/C(=O)NCC(=O)O)cc1 33433469 GDTIURLWKBNWDK-VOTSOKGWSA-N 219.240 1.209 0 40 BDAB Cn1c2c(c3ccccc31)C[C@H](C(=O)O)C2 82968038 QELWNJGYPKKMIZ-QMMMGPOBSA-N 215.252 1.978 0 40 BDAB COC(=O)CCC(=O)c1ccc2c(c1)OCO2 43368601 AABAAYFWMUDZBM-UHFFFAOYSA-N 236.223 1.551 0 40 BDAB C[C@@H]1CC[C@H]1NC(=O)N1CCC(F)(F)C1 334683501 OIPKPDSROWCTSD-HTQZYQBOSA-N 218.247 1.836 0 40 BDAB CCOCCC(=O)Nc1n[nH]c(C2CCC2)n1 97376640 MKQAQGCHVTWCTJ-UHFFFAOYSA-N 238.291 1.437 0 40 BDAB CC(C)[C@H]1CN(C(=O)[C@H]2CCCO2)CCO1 95465951 ZTAHEAGXRLMMGI-GHMZBOCLSA-N 227.304 1.049 0 40 BDAB O=C(O)c1ncccc1OC(F)(F)F 98213920 UCVGCGJYBNVWKZ-UHFFFAOYSA-N 207.107 1.678 0 40 BDAB C[C@H]1C(=O)N(CCC2CC(F)(F)C2)C(=O)N1C 334995840 MTKULFVYPFCJQP-ZETCQYMHSA-N 246.257 1.704 0 40 BDAB CC[C@H]([C@@H](O)c1ccccc1C)S(C)(=O)=O 96519503 FIOBBIGPQMBXNB-NEPJUHHUSA-N 242.340 1.852 0 40 BDAB O=C1[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2 96372357 TYGFNYVBAIHYBE-TXEJJXNPSA-N 245.278 1.844 0 40 BDAB CC(C)[C@@H](N)c1n[nH]c(-c2ccncc2)n1 95534695 JXPRZUKVDIHMPL-SECBINFHSA-N 217.276 1.523 0 40 BDAB CC[C@H]1C(=O)NCCN1[C@H]1C=CCCC1 98012636 LGZHNVXTDDNRHF-QWRGUYRKSA-N 208.305 1.306 0 40 BDAB O=C(N[C@H]1CCCOC1)c1ccccc1 91351824 KSTOAACFCMVXAY-NSHDSACASA-N 205.257 1.595 0 40 BDAB Cn1ccc(CNCc2ccn(C(F)F)n2)n1 256053639 SFJIAALTYDCYNX-UHFFFAOYSA-N 241.245 1.302 0 40 BDAB Cc1nn(CCF)cc1NCc1cnn(C)c1 256051951 LGDRSOOMXDMDIG-UHFFFAOYSA-N 237.282 1.507 0 40 BDAB c1cn(-c2nccnc2[C@@H]2CCCNC2)cn1 257197532 CDWVXHJJZHRRCT-SNVBAGLBSA-N 229.287 1.129 0 40 BDAB CCn1cc(CNCc2cc(C)nn2C)c(C)n1 256049734 BEONEWYRMNTGPQ-UHFFFAOYSA-N 247.346 1.543 0 40 BDAB O[C@H]1CCNCC[C@@H]1Oc1ccc(F)cc1 257258992 KWJVFPLNKGJKFJ-RYUDHWBXSA-N 225.263 1.317 0 40 BDAB O=c1c2ccoc2cnn1[C@@H]1CCSC1 634628207 TVMOIFXSAWHBLM-SSDOTTSWSA-N 222.269 1.668 0 40 BDAB CCN(C(=O)OC(C)(C)C)[C@@H]1CCNC1 37469823 YSSKLKKEUPUEEM-SECBINFHSA-N 214.309 1.605 0 40 BDAB in-vitro CS[C@H](C)C(=O)N(C)Cc1ccncc1 47850919 DDLBDWMBBLSVFX-SECBINFHSA-N 224.329 1.792 0 40 BDAB O=C(NCC[C@H](O)C1CC1)c1ccco1 77107440 OJYNFRRVODRKOE-VIFPVBQESA-N 209.245 1.170 0 40 BDAB CN(CCOCC1CC1)C(=O)NC1CCCC1 83860987 IQTKDEPGIITXNZ-UHFFFAOYSA-N 240.347 1.997 0 40 BDAB CCOC(=O)c1ccc(OC)nc1OC 168091396 HUJKOQKBQIUEHH-UHFFFAOYSA-N 211.217 1.276 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H](F)[C@@H](CO)C1 95616560 UUTMCLLVLHWFJR-SFYZADRCSA-N 219.256 1.184 0 40 BDAB Brc1cnn(CCC2OCCO2)c1 97148255 WGBUGFVQWRLHAF-UHFFFAOYSA-N 247.092 1.409 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)OCc1ccccc1 196082996 PVARIGOXRLDYSP-NXEZZACHSA-N 220.224 1.451 0 40 BDAB COC(=O)[C@@H]1CCCN(Cc2ncc(C)o2)C1 96441406 IWKVLZNUUWILTL-SNVBAGLBSA-N 238.287 1.368 0 40 BDAB C[C@H](NCC(N)=O)c1c(F)cccc1Cl 96492333 DRALXJSBEVIYIO-LURJTMIESA-N 230.670 1.615 0 40 BDAB CO[C@H](CCSC)CNC(=O)c1ccoc1 1888897043 SEFHHBAGXQEKGM-SNVBAGLBSA-N 243.328 1.778 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]12CC[C@H](N)C2 606301594 OBVRPRABJWWRJS-JOYOIKCWSA-N 226.320 1.877 0 40 BDAB Cc1cc(=O)cc(O)n1CCc1ccc(O)cc1 1547206036 MFYUPNJFFWOOER-UHFFFAOYSA-N 245.278 1.811 0 40 BDAB N[C](CC(=O)O)Cc1cccc(Cl)c1 1560407656 KKCKXAGDNLYRLS-UHFFFAOYSA-N 212.656 1.848 0 40 BDAB CCC(CC)(S[C@H](C)C(N)=O)C(C)=O 5498081 TWALCPAZMFOHSQ-SSDOTTSWSA-N 217.334 1.741 0 40 BDAB C[C@H]1C[C@H]1C(=O)Nc1ccc(-n2cccn2)nc1 12545852 IDPABVYRTNNWRU-GXSJLCMTSA-N 242.282 1.862 0 40 BDAB CC(C)(C)OC(=O)N1CCNC[C@@H]1CF 16697161 WSZMTMVUMXXGHQ-QMMMGPOBSA-N 218.272 1.165 0 40 BDAB O=C(O)/C=C(/Cc1ccccc1)C(=O)O 16970432 PGHYAIXOPQQRJA-CLFYSBASSA-N 206.197 1.325 0 40 BDAB O=Cc1ccc(CN2CCOCC2)cc1 20230742 KMAHWHPUXGNVBN-UHFFFAOYSA-N 205.257 1.331 0 40 BDAB in-vitro CCC(C)(C)C(=O)N1C[C@H](C)[C@H](N(C)C)C1 78895298 JLGVYENMQWORNN-WDEREUQCSA-N 226.364 1.831 0 40 BDAB CCN(CC)CCOC(=O)CCC(C)=O 1562169 HAWGKYAZYUKFOO-UHFFFAOYSA-N 215.293 1.241 0 40 BDAB O=C(Cn1ccccc1=O)NCC1CCCCC1 32675591 JJRSDFVECAWMTB-UHFFFAOYSA-N 248.326 1.545 0 40 BDAB CN(C)C(=O)CNCc1ccccc1F 20053072 NVEHOGCVTBRUNA-UHFFFAOYSA-N 210.252 1.004 0 40 BDAB CCOC(=O)C(=O)CC(=O)c1ccc(CC)cc1 100068647 SXHUDVZXCCWQGD-UHFFFAOYSA-N 248.278 1.954 0 40 BDAB O=c1cc[nH]c2ncc(Br)cc12 32915056 RLEYIKCWRQIVKQ-UHFFFAOYSA-N 225.045 1.686 0 40 BDAB COC(=O)N[C@@](C)(C(=O)O)c1ccccc1 52879675 MYNVQSNSNOJYGF-LLVKDONJSA-N 223.228 1.342 0 40 BDAB CC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 419551 UPKZQESTLKSBTD-UHFFFAOYSA-N 236.662 1.583 0 40 BDAB Cc1cccc(N)c1C(=O)N1CCCC1 22212034 JUKKTGWRRBWPNF-UHFFFAOYSA-N 204.273 1.813 0 40 BDAB in-vitro COc1ccc(C(=O)COC(C)=O)c(OC)c1 61575008 MJQDBIFFHBPQPM-UHFFFAOYSA-N 238.239 1.450 0 40 BDAB Cc1ccc(C(=O)N[C@@H]2CCCCNC2=O)cc1 153538 UNUWYBQTODGHCJ-GFCCVEGCSA-N 246.310 1.394 0 40 BDAB CN(C)C(=O)c1ccc(OC(F)F)cc1 47651694 GPRCXYCDMQIJNO-UHFFFAOYSA-N 215.199 1.990 0 40 BDAB O=C(N[C@H](CO)c1ccccc1)c1ccco1 1393018 DGFSMNFGFNJQLZ-LLVKDONJSA-N 231.251 1.743 0 40 BDAB CC(C)N1CCC(N(C)C(=O)[C@@H]2C[C@@H]2C)CC1 43506184 OCZOFCPATYYMBA-WCQYABFASA-N 238.375 1.974 0 40 BDAB O=S(=O)(O)C(F)(F)c1nc2ccccc2[nH]1 6143709 LSVGNKDYGSHAGU-UHFFFAOYSA-N 248.210 1.500 0 40 BDAB CC(=O)OC[C@H]1C[C@H]2C[C@@H]1[C@H](OC(C)=O)C2 4972842 BKOAKCPFAVJOOS-WHOHXGKFSA-N 226.272 1.527 0 40 BDAB COc1cc(Cl)cc(C(N)=O)c1OC 57339925 QXWQSAYQHOSQTK-UHFFFAOYSA-N 215.636 1.456 0 40 BDAB CCn1cnnc1CNc1ncccc1F 97102087 KWESHBWLIBXMAO-UHFFFAOYSA-N 221.239 1.444 0 40 BDAB C[C@@]1(CO)CCCN1Cc1ccccn1 97135285 MVSIOZRXDBAUAT-LBPRGKRZSA-N 206.289 1.428 0 40 BDAB CN(C)C12C[C@H]3C[C@H](CC(C(=O)O)(C3)C1)C2 9287446 ZADGZQHWEVEUOF-ASZHBFLOSA-N 223.316 1.972 0 40 BDAB Cc1ncsc1C(=O)NO[C@H]1CCCCO1 58418605 XDEGBKCWAKGTIN-QMMMGPOBSA-N 242.300 1.640 0 40 BDAB CC1(C)[C@H]2CC[C@@]13CNS(=O)(=O)[C@H]3C2 21297124 STJNBFBNHBGLRO-NRPADANISA-N 215.318 1.114 0 40 BDAB O=C(O)[C@@H]1[C@H](C(=O)O)C[C@H]2CC[C@H]1C21CC1 100350166 PKIYTJNFACUKEC-FNCVBFRFSA-N 224.256 1.598 0 40 BDAB O=C1O[C@@H]2CCN(Cc3ccccc3)[C@@H]1C2 100025265 QAQFBKCSARAZMH-VXGBXAGGSA-N 217.268 1.576 0 40 BDAB O=c1nc2n(c3ncccc13)CCCCC2 3310830 XPRJOTJWWOYOCN-UHFFFAOYSA-N 215.256 1.518 0 40 BDAB CCCN1CCN(c2ncccn2)CC1 38416902 BJVBEJHKLPQUHP-UHFFFAOYSA-N 206.293 1.009 0 40 BDAB O=C(O)[C@@H]1CCCN1Cc1ccccc1F 3747866 XCRPHXSBEXPDQI-NSHDSACASA-N 223.247 1.875 0 40 BDAB CCc1noc([C@@H](C)Nc2cnn(C)c2)n1 97059981 ARUSIKWJIVCKJQ-SSDOTTSWSA-N 221.264 1.539 0 40 BDAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(N)=O 4206892 FOKABBOAIIQUAD-UHFFFAOYSA-N 243.266 1.157 0 40 BDAB COc1ccc(Cn2nc(C)cc2N)cc1OC 4575264 WVWLJMNEYSXFRF-UHFFFAOYSA-N 247.298 1.839 0 40 BDAB Cc1cnc(NC(=O)CSCC(=O)O)s1 4670457 CEGILSOGPJHAMF-UHFFFAOYSA-N 246.313 1.208 0 40 BDAB Cc1nc2c(n1CC(=O)O)C[C@@H]1[C@H]2C1(C)C 20528669 WSELKQVBCBLZJE-GMSGAONNSA-N 220.272 1.572 0 40 BDAB O=NN1CCN(C(=O)NC2CCCCC2)C1=O 4859515 QATRGQLYOOSKKX-UHFFFAOYSA-N 240.263 1.448 0 40 BDAB CCCn1ccc(CNCc2cn(C)nc2C)n1 20349851 WFNYDRAMSNBVOA-UHFFFAOYSA-N 247.346 1.625 0 40 BDAB CCN1CCC[C@H]1CNC[C@H](C)OC 110768070 HCLGTEXDRCIUDH-QWRGUYRKSA-N 200.326 1.095 0 40 BDAB O=C(O)c1ncn2c1COc1ccccc1-2 82370039 WYZNXVXSPMXJFX-UHFFFAOYSA-N 216.196 1.463 0 40 BDAB O=C(Cn1ccnc1)Nc1ccccc1F 8776730 MFEBYDOAQXVNML-UHFFFAOYSA-N 219.219 1.661 0 40 BDAB Cc1csc(NC(=O)[C@H]2CCCNC2)n1 19412924 HJPBFOISCFZWMJ-QMMMGPOBSA-N 225.317 1.390 0 40 BDAB in-vitro COC(=O)c1cc(O)nc(C(F)(F)F)c1 95761247 HLCFSNOWINLKMJ-UHFFFAOYSA-N 221.134 1.593 0 40 BDAB CNC(=O)C(=O)NC1CCC(C(C)(C)C)CC1 408708311 PAKYREWDXSDIEC-UHFFFAOYSA-N 240.347 1.454 0 40 BDAB Cc1ccsc1[C@H]1CNC[C@H]1C(=O)O 409422292 DVMCGRITXFJBPO-JGVFFNPUSA-N 211.286 1.444 0 40 BDAB c1cc(-c2nc([C@@H]3CCCNC3)no2)ccn1 62256911 LNUKRUOWYKQRPU-SNVBAGLBSA-N 230.271 1.599 0 40 BDAB COC(=O)c1ccc(NCC(C)C)nn1 37462064 APAHJPYTEGODCA-UHFFFAOYSA-N 209.249 1.331 0 40 BDAB CC[C@H](O)[C@H](C)NC(=O)OC(C)(C)C 38916955 NPVSZBWGMJMOCS-YUMQZZPRSA-N 203.282 1.671 0 40 BDAB C[C@@H](CO)NCc1cccc(Br)c1 35603811 VUKTVOJGZQVKLB-QMMMGPOBSA-N 244.132 1.920 0 40 BDAB in-vitro Nc1nc(=O)n(Cc2ccccc2Cl)s1 72226368 PGWRFIIDYPTIFI-UHFFFAOYSA-N 241.703 1.589 0 40 BDAB NC[C@@H](CO)C1(N2CCCCC2)CCCC1 72210388 LFHVZPSMNZIOHO-LBPRGKRZSA-N 226.364 1.352 0 40 BDAB C[C@H](c1cnccn1)N1CCC[C@H](CO)C1 72202899 ZXTPHABXDVSFCI-MNOVXSKESA-N 221.304 1.242 0 40 BDAB NCCCN(c1ccccc1)c1ncccn1 37114701 YTHMFMFRFQXILM-UHFFFAOYSA-N 228.299 1.964 0 40 BDAB O=C(COc1ccccc1)NCC1CC1 32909794 SDKJUPJRJSLHKX-UHFFFAOYSA-N 205.257 1.592 0 40 BDAB CC(=O)N(C(C)C)[C@@H]1CCCC[C@@H]1NCCO 79416536 UECAOWQKLNMXRT-QWHCGFSZSA-N 242.363 1.136 0 40 BDAB COCCOCCOCc1ccsc1 77911201 PIIDGUVJMBQEDB-UHFFFAOYSA-N 216.302 1.928 0 40 BDAB Cc1cc(CCC(=O)O)nc([C@@H]2CCCN2C)n1 72363390 YUNQUIBBLIFJKL-NSHDSACASA-N 249.314 1.569 0 40 BDAB NC1(C(=O)O)CCC(C(F)(F)F)CC1 82862625 UHFDZVXSXVVKAI-UHFFFAOYSA-N 211.183 1.521 0 40 BDAB Cc1ccc2c(cnn2CCC(=O)O)c1 45921221 OITLXWVMEYPXMS-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB COC(=O)[C@H]1CCCN1c1ccc(C=O)cc1 228983009 CNHGKUDEVSZCFK-GFCCVEGCSA-N 233.267 1.641 0 40 BDAB C[C@@H]1CNCC[C@]1(O)Cc1cccc(F)c1 229560808 QQPOBZIWHRRRCP-MFKMUULPSA-N 223.291 1.729 0 40 BDAB C[C@@H]1COC[C@@H](C)N1C(=O)Cc1cccs1 40634590 JQWJRFUMWGVOSF-NXEZZACHSA-N 239.340 1.926 0 40 BDAB Cc1noc(C)c1CCC(=O)Nc1cnn(C)c1 40512502 LIWUBGTZFFAUHE-UHFFFAOYSA-N 248.286 1.596 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 43642229 IFAMSTPTNRJBRG-VGMNWLOBSA-N 241.287 1.859 0 40 BDAB Nc1cc(C(=O)N2CCc3ccccc32)[nH]n1 80634611 TXIGOGBAOCOPEK-UHFFFAOYSA-N 228.255 1.195 0 40 BDAB O=C(O)C(=O)c1c[nH]c2cccc(F)c12 82378337 YOPJVKUJBDTVAK-UHFFFAOYSA-N 207.160 1.574 0 40 BDAB COC(=O)C(=O)c1cccc(SC)c1 95729583 QLNCZHSWSYOKEX-UHFFFAOYSA-N 210.254 1.764 0 40 BDAB c1ccc2c(c1)CN[C@@H]1CN(CC3CC3)C[C@@H]21 96157355 ICGAQMOENXHHMM-LSDHHAIUSA-N 228.339 1.968 0 40 BDAB C[C@H](CO)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 238857047 XWGPEURLQQDWEV-RBBWPXTMSA-N 209.333 1.782 0 40 BDAB COC(=O)[C@@H](C)SCc1nc(C2CC2)n[nH]1 97102218 ZEULXCJHZHTHHW-ZCFIWIBFSA-N 241.316 1.477 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](O)C1 96125861 XTVWTTVLXSZYBZ-IUCAKERBSA-N 215.293 1.672 0 40 BDAB C[C@]1(O)CCCN([C@H]2Cc3ccccc3[C@@H]2O)C1 245316647 KBPZKKJOIOEQIP-KKUMJFAQSA-N 247.338 1.492 0 40 BDAB COc1nn(C)cc1NCc1c(C)cnn1C 256051037 HMANNOJXUXTPAJ-UHFFFAOYSA-N 235.291 1.083 0 40 BDAB Cc1cncc([C@H]2CCCN2Cc2ncc[nH]2)n1 257288706 PVGFIIIZNUJULW-GFCCVEGCSA-N 243.314 1.845 0 40 BDAB CCN(CC)CCNCc1c(C)cnn1C 256052119 LZJVXKQSSCNGNW-UHFFFAOYSA-N 224.352 1.160 0 40 BDAB Nc1cccc(-n2ccc(O)cc2=O)c1 685936393 VJWGVTCTDNVLPS-UHFFFAOYSA-N 202.213 1.125 0 40 BDAB NCCOc1ncc(Cl)cc1Cl 51870247 ZYYJUJGQHIDEOM-UHFFFAOYSA-N 207.060 1.726 0 40 BDAB in-vitro Cc1cc(OCC(=O)NCc2ccn(C)c2)no1 81380487 NXVCIDBEJUQDIP-UHFFFAOYSA-N 249.270 1.017 0 40 BDAB O=c1[nH]c(C2CCNCC2)nc2ccccc12 82541583 UGBXLANVRZBTLM-UHFFFAOYSA-N 229.283 1.390 0 40 BDAB CC(C)(C)NC(=O)NCCc1ccoc1 90607448 CPTKZLCUHAZDHJ-UHFFFAOYSA-N 210.277 1.920 0 40 BDAB CCC1(C(=O)NCCCNC)CCCC1 87315654 DRUGKQANBSOBCN-UHFFFAOYSA-N 212.337 1.683 0 40 BDAB Cc1nc(C)n(C[C@H](O)COc2ccccc2)n1 89718005 FCGJOUZMLZOXDX-LBPRGKRZSA-N 247.298 1.335 0 40 BDAB CC(C)[C@@H](NCC1CCSCC1)C(=O)O 232689608 GPRYENWAOLCZNE-SNVBAGLBSA-N 231.361 1.828 0 40 BDAB CCOC(=O)C1(C(=O)OCC)[C@H]2CCCC[C@H]21 17783781 KHZYVDMXHPCLDU-AOOOYVTPSA-N 240.299 1.919 0 40 BDAB CCNC(=S)Nc1ccc(O)c(C(=O)O)c1 5375189 BKKWZBWVNCWZJL-UHFFFAOYSA-N 240.284 1.397 0 40 BDAB CC[C@]1(CCC(C)C)C(=O)NC(=O)N(C)C1=O 5651253 YWIUVCAWUTXGNE-LBPRGKRZSA-N 240.303 1.527 0 40 BDAB CCOC(=O)[C@@H](C)Cc1cccc(CN)c1 12359904 CRAZCZJESBOUFQ-JTQLQIEISA-N 221.300 1.887 0 40 BDAB Cc1ccc(/C=C2\SC(=N)NC2=O)o1 12408806 HUANHNHOVBDLJJ-DAXSKMNVSA-N 208.242 1.727 0 40 BDAB CC1=C(C)/C(=C/c2ccccn2)NC1=O 12495821 GEBIPPYPFNJRFL-XFFZJAGNSA-N 200.241 1.889 0 40 BDAB COc1cccc(NC(=O)CC(=O)O)c1 13945066 KSCPJRGNFDIBDR-UHFFFAOYSA-N 209.201 1.108 0 40 BDAB Cc1nc(C(=O)O)nn1-c1cccc(F)c1 14988054 XWXJHADOMOYFPR-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB C[C@H]1CCCN(C(=O)[C@H]2CCCN(C)C2)C1 169951774 FIUSVJRWHMQPEW-RYUDHWBXSA-N 224.348 1.587 0 40 BDAB Cc1cc2[nH]c(=O)ccc2c(Br)n1 34142104 OQPKBHLDKBMNEC-UHFFFAOYSA-N 239.072 1.994 0 40 BDAB in-vitro CC(C)CC[C@@H](C)NC(=O)[C@@H]1CSCN1 36135674 SLVQPNCXOMFYSP-ZJUUUORDSA-N 230.377 1.590 0 40 BDAB in-vitro Cc1cc(Br)cn2cc(CN)nc12 36243544 TWKLTPABXDUHCP-UHFFFAOYSA-N 240.104 1.864 0 40 BDAB in-vitro CC1=CCC[C@H](C)[C@H]1CN[C@@]1(CO)CCOC1 225516093 OEKJLNAVXDTSLS-MELADBBJSA-N 239.359 1.720 0 40 BDAB C[C@H]1Cc2ccccc2N1C(=O)Cn1ccnc1 32860167 DDODBGRGQYVCJU-NSHDSACASA-N 241.294 1.861 0 40 BDAB COC(=O)C(C)(C)N1C[C@H](C)O[C@H](C)C1 22123103 LUZYGXULZYWEBC-DTORHVGOSA-N 215.293 1.047 0 40 BDAB Cc1nsc(OCC2CCN(C)CC2)n1 585651509 DNXQYAMISPHVSI-UHFFFAOYSA-N 227.333 1.567 0 40 BDAB Cc1cccc(O[C@@H]2CCCNC2=O)n1 585655164 VRBYKRCVMAGGNH-SECBINFHSA-N 206.245 1.047 0 40 BDAB Cc1oc(CS[C@H](C)C(=O)O)cc1C(=O)O 3085938 NVRHOBGMYIUYOL-ZCFIWIBFSA-N 244.268 1.993 0 40 BDAB CC1=CC[C@@H]2C(=O)N(c3ccccn3)C(=O)[C@@H]2C1 100207575 NBRSHGDINMKMSL-WDEREUQCSA-N 242.278 1.927 0 40 BDAB Cc1cc2nc(-c3ccco3)cc(C(=O)O)n2n1 20605018 CJPRQGVUSJQYEO-UHFFFAOYSA-N 243.222 1.996 0 40 BDAB CCCN1CCC[C@H]1C(=O)Nc1ccnn1C 102348014 KBWKLBNQKYMCNP-JTQLQIEISA-N 236.319 1.233 0 40 BDAB Cc1ccc(NC(=O)Cn2nc(C)cc2C)nc1 32843881 OHZCHAWUXQNTDW-UHFFFAOYSA-N 244.298 1.842 0 40 BDAB O=C(/C=C/c1ccco1)N1CCOCC1 588323 ALKGRRHFHFAQGT-ONEGZZNKSA-N 207.229 1.152 0 40 BDAB CCCCNC(=O)NCCc1nc(C)oc1C 95457765 QWHVUBJMHKSGLU-UHFFFAOYSA-N 239.319 1.933 0 40 BDAB CN1CCO[C@@H](CNCc2ccccc2F)C1 105471665 QNGPLXYDOXNQSN-LBPRGKRZSA-N 238.306 1.246 0 40 BDAB COC(=O)[C@H]1O[C@@H]1c1ccc2c(c1)OCO2 1699603 NWSJMUCMPCFBOB-ZJUUUORDSA-N 222.196 1.028 0 40 BDAB C/C=C/C[S@@](=O)Cc1nsc(N(C)C)n1 97080209 DOMKKMNLMZOOPP-RGDDUWESSA-N 245.373 1.429 0 40 BDAB C[C@@](N)(C(=O)O)c1ccc(Br)cc1 3677078 LCJMKSWXOYWTFZ-VIFPVBQESA-N 244.088 1.708 0 40 BDAB CNC(=O)CN1CCC[C@@H]1Cc1ccccc1 25358751 KLCMVGFCKDYMJP-CYBMUJFWSA-N 232.327 1.440 0 40 BDAB CCN(CC)C(=O)[C@H]1COc2ccccc2O1 3141233 QVQWZWKJVXWUMI-GFCCVEGCSA-N 235.283 1.695 0 40 BDAB Nc1nnc2cc(Br)ccc2n1 1556983 BIGHEZITGZIITP-UHFFFAOYSA-N 225.049 1.370 0 40 BDAB O=C1CCC(=O)C1C(=O)c1ccc(F)cc1 100675860 JEKXHXWZPLTJGV-UHFFFAOYSA-N 220.199 1.557 0 40 BDAB COc1cccc(C(=O)N2CCNC[C@@H]2C)c1 54370339 SQYNRQYEQYKVGQ-JTQLQIEISA-N 234.299 1.129 0 40 BDAB O=C(O)/C=C/c1cccc(OCCO)c1 22011196 VRAMGDCORZKDJD-SNAWJCMRSA-N 208.213 1.156 0 40 BDAB CC(C)NC(=O)Cn1ccc(C(F)(F)F)n1 46346304 QMJCNOHFBMSQGN-UHFFFAOYSA-N 235.209 1.427 0 40 BDAB Cc1cc2cc(CN)c(=O)[nH]c2cc1C 11980047 BJLZRDMXGZYBHE-UHFFFAOYSA-N 202.257 1.604 0 40 BDAB O=C(NCCC1=CCCCC1)c1ccc[n+]([O-])c1 22023898 OXCMBXFQKCDPGZ-UHFFFAOYSA-N 246.310 1.940 0 40 BDAB Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1C=O 64875729 XCCWSQOMGXMKMS-UHFFFAOYSA-N 244.250 2.000 0 40 BDAB C[C@H](Cn1cc(Cl)cn1)C(N)=S 12394412 XHACJEDCAVIQQO-RXMQYKEDSA-N 203.698 1.459 0 40 BDAB CN(C)Cc1n[nH]c(N)c1-c1ccccc1F 26511495 BKAVGWOICHUYIL-UHFFFAOYSA-N 234.278 1.860 0 40 BDAB C[C@@H]1CCC[C@@H]2CCCN(CC(N)=O)[C@H]12 48326376 GNVFJLRIGNOVOF-CKYFFXLPSA-N 210.321 1.372 0 40 BDAB CCOC(=O)Cc1cc(=O)oc2ccc(O)cc12 38342411 QWENSIHCYQHGFU-UHFFFAOYSA-N 248.234 1.604 0 40 BDAB O=C(O)CNc1ncccc1C(F)(F)F 19502171 VBQXQSAXNHCGNG-UHFFFAOYSA-N 220.150 1.597 0 40 BDAB Cc1nnnn1Cc1ccc(OC(F)F)cc1 95965619 WELKUHKWLFMSKD-UHFFFAOYSA-N 240.213 1.631 0 40 BDAB COCCCN(C)C(=O)Nc1cccc(C)n1 96013083 XIVPAJVUGQILJG-UHFFFAOYSA-N 237.303 1.890 0 40 BDAB CC[C@@H]1C(=O)N(c2nc(C)cc(C)n2)N=C1C 13624362 UIHHDMDYUYLVLQ-JTQLQIEISA-N 232.287 1.842 0 40 BDAB Cc1ccc(Cl)c(C[C@@H](N)C(=O)O)c1F 39712904 ZDAQVJPMTQAHAO-MRVPVSSYSA-N 231.654 1.742 0 40 BDAB COC(=O)c1cc(Br)c(O)cc1O 39951719 MZVFWDFRPKIOEV-UHFFFAOYSA-N 247.044 1.647 0 40 BDAB O=C(O)c1cccnc1[S@@](=O)C(F)(F)F 39947479 UVOSJCQGLKQQNH-HNNXBMFYSA-N 239.174 1.407 0 40 BDAB CC(=O)OC1CC(C)(C)N(O)C(C)(C)C1 4577845 CRGBPDJWOLULDY-UHFFFAOYSA-N 215.293 1.960 0 40 BDAB CC(=O)NC(=S)Nc1cccc(F)c1 21596517 CYUPPKBHIYMHMT-UHFFFAOYSA-N 212.249 1.659 0 40 BDAB CCNC(=O)c1cc(OC)cc(OC)c1 5456456 PZAHPEGVTGAXLS-UHFFFAOYSA-N 209.245 1.454 0 40 BDAB Cc1ccccc1NC(=O)c1c[nH]ccc1=O 22073333 LFBRIKVSDXKMBY-UHFFFAOYSA-N 228.251 1.936 0 40 BDAB O=c1[nH]c2ccccc2c(=O)n1Cc1ccco1 15424680 NZDDWKJGYHDQBP-UHFFFAOYSA-N 242.234 1.331 0 40 BDAB CC(C)Cc1n[nH]c(C(=O)O)c1Cl 66442649 NJDJIXSDUCXUPY-UHFFFAOYSA-N 202.641 1.960 0 40 BDAB COC[C@@H](O)Cn1c(C)nc2ccccc21 68891387 PDDYDNSKAWZQPF-JTQLQIEISA-N 220.272 1.352 0 40 BDAB Cc1cccc2c(=O)n(CCCC(=O)O)cnc12 8037149 CCBNXKHQIYFBSE-UHFFFAOYSA-N 246.266 1.570 0 40 BDAB N[C@H]1CCCN(c2ccccc2Cl)C1=O 70061729 XVBRVRUTRBSVGR-VIFPVBQESA-N 224.691 1.794 0 40 BDAB in-vitro NC(=O)Cc1cc(C(F)(F)F)ccc1F 82026830 CFSPBDHOQJUTHK-UHFFFAOYSA-N 221.153 1.872 0 40 BDAB Oc1[nH]c(=S)nnc1-c1cccs1 18046496 YDOAVONEZJKTNW-UHFFFAOYSA-N 211.271 1.968 0 40 BDAB O=C(O)c1ccn2c(C3CC3)nnc2c1 74208855 OQCWENIYLADANP-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB CCOC(=O)COC(=O)[C@H](CC)N(CC)CC 95962721 BPAUBDCYQWLGLV-JTQLQIEISA-N 245.319 1.213 0 40 BDAB C[C@@H](CCn1cccn1)OC(=O)c1cnn(C)c1 97050247 CUXFHQBRZZTIBW-JTQLQIEISA-N 248.286 1.252 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](n2ccnn2)C1 141907131 MIZDSUBDFIKNDK-VIFPVBQESA-N 238.291 1.460 0 40 BDAB c1ccc(CSc2nnc3ncccn23)nc1 35313992 QJRYJNGQIBMGQQ-UHFFFAOYSA-N 243.295 1.812 0 40 BDAB CN(C)C(=O)c1cccc2cc(O)ncc12 521396807 ABWRIGJMXIZTSU-UHFFFAOYSA-N 216.240 1.642 0 40 BDAB COC(=O)c1coc2cc(C(=O)O)[nH]c12 1536221426 FGOWTRCZTORGBP-UHFFFAOYSA-N 209.157 1.246 0 40 BDAB CCCNC(=O)c1cnc2c(c1)c(C)nn2C 32899688 SMCXNFPJBCFXRS-UHFFFAOYSA-N 232.287 1.417 0 40 BDAB O=CNc1ccc(C(=O)NCc2ccco2)cc1 32647219 FKRJJVYGIKZIQI-UHFFFAOYSA-N 244.250 1.778 0 40 BDAB CCOC(=O)[C@@H](N)C1(N(CC)CC)CCCC1 72210549 ZVVOEOSESUAXSR-LLVKDONJSA-N 242.363 1.531 0 40 BDAB N[C@@H]1C[C@]12CCCN(Cc1ccccc1)C2 216407622 HRHOQWHMSDKGIB-KGLIPLIRSA-N 216.328 2.000 0 40 BDAB Cn1ncc(NC(=O)OC(C)(C)C)c1C(=O)O 75852175 NDAGCIJPZHOZPG-UHFFFAOYSA-N 241.247 1.465 0 40 BDAB C[C@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C 33763891 PPDIUNOGUIAFLV-IUCAKERBSA-N 231.336 1.859 0 40 BDAB O=C(C1CCC1)N1CCC[C@@H]1c1cc(CO)[nH]n1 72357188 SYGAXGXIFIGHKZ-GFCCVEGCSA-N 249.314 1.366 0 40 BDAB COCC(=O)NCc1cccc(CSC)c1 187670164 YYVUENMOFDGCAH-UHFFFAOYSA-N 239.340 1.812 0 40 BDAB CCN1CC(=O)N[C@H]1c1cc(F)c(F)cc1F 189889766 JOTBEXBVKQABAI-LLVKDONJSA-N 244.216 1.554 0 40 BDAB c1cncc(OCC[C@@H]2CCCCN2)c1 42773377 JRZKBMAXEPYISM-NSHDSACASA-N 206.289 1.993 0 40 BDAB CC(C)(CO)Nc1cncc(Cl)n1 42783973 PSRYNULFXOLKLB-UHFFFAOYSA-N 201.657 1.313 0 40 BDAB CNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 48498581 PKFCFWOFJJSJQG-UHFFFAOYSA-N 247.081 1.678 0 40 BDAB O=C(Nc1ccncc1)c1csc(C(=O)O)n1 40435367 MQEAVIWUUPBTQV-UHFFFAOYSA-N 249.251 1.489 0 40 BDAB c1ccc2c(c1)C[C@H](CN1CCOCC1)N2 87655842 WZAOQCGQWSZHKQ-GFCCVEGCSA-N 218.300 1.355 0 40 BDAB CC(C)[C@@H](N)CCN(C)C(=O)CC(F)(F)F 132984735 RGTVXZZZLFAHKM-QMMMGPOBSA-N 240.269 1.771 0 40 BDAB S=C(Cc1ccco1)N1CCOCC1 49088277 MYYAFVAFPSXRMO-UHFFFAOYSA-N 211.286 1.482 0 40 BDAB CC(C)c1csc(COCCN)n1 96528173 ZVUYSTIUKIRDML-UHFFFAOYSA-N 200.307 1.742 0 40 BDAB CC(=O)N[C@H]1CCCN(c2cccc(C)n2)C1 95971345 BVKVURABRHVYOJ-LBPRGKRZSA-N 233.315 1.495 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(c1ncccn1)C2 247931303 GCLAMMRSPXUUKQ-IVZWLZJFSA-N 205.261 1.090 0 40 BDAB Cc1c[nH]c([C@@H]2CCCN2c2ncccn2)n1 257203325 APNRESQAPQQTGX-JTQLQIEISA-N 229.287 1.850 0 40 BDAB NS(=O)(=O)c1cccc(F)c1C(F)(F)F 536960237 XCWZBQKONVYRLZ-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB COc1ccccc1C(=O)COC(C)=O 136016336 QMNWDADVFLUAFO-UHFFFAOYSA-N 208.213 1.441 0 40 BDAB CO[C@H]1CCOC2(C1)CN(C(=O)C1CCC1)C2 575403427 IDDZLLWDFGVORO-NSHDSACASA-N 239.315 1.193 0 40 BDAB Cn1cnc2c1C[C@@H](CO)N(C1CCCC1)C2 585095020 ZZCNJRIQESYXOS-NSHDSACASA-N 235.331 1.082 0 40 BDAB COC(OC)[C@@H](F)C(=O)Nc1ccccc1N 96171718 VOINOURTRLWNHH-VIFPVBQESA-N 242.250 1.164 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)[C@H]2C[C@@H]2C2CC2)C1 95989541 CCHXZLYGIXMYLU-NRUUGDAUSA-N 237.299 1.356 0 40 BDAB CSC[C@@](C)(O)CNc1ncncc1Cl 97166123 DDLJHGOIOJQJHC-VIFPVBQESA-N 247.751 1.656 0 40 BDAB CCNC(=O)C(=O)Nc1ccc(C)cc1C 5184372 SBIMVTZDVWFWQU-UHFFFAOYSA-N 220.272 1.378 0 40 BDAB O=C(CCC1CCCC1)NN1CCOCC1 5897070 NUXFNQGFQTYQJE-UHFFFAOYSA-N 226.320 1.320 0 40 BDAB N=C(N)Nc1ccc(Br)cc1 13520436 RNEXKKNNOIRYGI-UHFFFAOYSA-N 214.066 1.754 0 40 BDAB Nc1cc(N)nc(N2CCc3ccccc3C2)n1 13637652 HGHIQPLSNIJKGA-UHFFFAOYSA-N 241.298 1.204 0 40 BDAB COc1cccc(CCN2CCNCC2)c1 19801178 JNRYEINHOYYNMG-UHFFFAOYSA-N 220.316 1.143 0 40 BDAB O=C(CC1CC1)N1CC[C@@H](Oc2ccncn2)C1 575605737 MMTLWPQQLGCUQR-LLVKDONJSA-N 247.298 1.256 0 40 BDAB C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1CC1 21302996 MXFDTAAFXOYLGV-ZETCQYMHSA-N 229.276 1.859 0 40 BDAB O=C1Nc2c(ccc3c2CCCC3)C1=O 22165754 ADQOEXMBQYZXQN-UHFFFAOYSA-N 201.225 1.700 0 40 BDAB CN(C(=O)c1cc2ccccn2c1)[C@H]1CC[C@H]1O 585297782 KGXRKAIIKQQZRV-QWHCGFSZSA-N 244.294 1.535 0 40 BDAB C[C@H](C(=O)O)N1CCN(c2ccccc2)CC1 8702727 PLCRBNUDHIGGBW-LLVKDONJSA-N 234.299 1.282 0 40 BDAB CC(C)(COc1ccc(C=O)cc1)C(=O)O 20377288 QREIYDSWUKHOCO-UHFFFAOYSA-N 222.240 1.989 0 40 BDAB Cc1n[nH]c(=O)nc1NC1CCCCCC1 114334 BVPGYBSCSMYZOB-UHFFFAOYSA-N 222.292 1.608 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)C1[C@@H]2CCC[C@@H]12 101648820 XGKNHPWGPJVWIW-RKDXNWHRSA-N 242.282 1.943 0 40 BDAB O=C(NC[C@H]1CCOC1)c1ccc2c(c1)OCO2 41375773 XPFVYKSYVFYLDO-SECBINFHSA-N 249.266 1.182 0 40 BDAB CCNC(=S)NCc1ccc(C(=O)O)cc1 34634 AAUHRXLUCZMUDN-UHFFFAOYSA-N 238.312 1.369 0 40 BDAB Cc1ccccc1C(=O)N1CCOCC1 76087 PFKVDZHFEKOEFV-UHFFFAOYSA-N 205.257 1.467 0 40 BDAB Cc1cc(=O)oc(C)c1C(=O)NC(C)C 217397 LDYNHUGGAKWXQY-UHFFFAOYSA-N 209.245 1.395 0 40 BDAB N[C@H](Cc1ccccc1)Cc1c[nH]cn1 54788511 GSKOLHDIRSAPQQ-LLVKDONJSA-N 201.273 1.522 0 40 BDAB in-vitro CN(C)C(=O)Nc1cccc(CC(=O)O)c1 2524685 UUJIUFVJIVGLQT-UHFFFAOYSA-N 222.244 1.407 0 40 BDAB c1cc2c(cc1NC1=NCCO1)CCC2 1623476 WFWKKOBZBLAREI-UHFFFAOYSA-N 202.257 1.973 0 40 BDAB CS(=O)(=O)CCN1C[C@@H]2CCC[C@H](C2)C1 1662154 QDXYIESXVXMSDX-GHMZBOCLSA-N 231.361 1.153 0 40 BDAB COCCS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 106903597 JFMOOWPVGHNOCH-OUAUKWLOSA-N 249.376 1.377 0 40 BDAB Cc1c2ccccc2nc(C[S@](C)=O)[n+]1[O-] 4744245 CNFYIHIULZSPCD-MRXNPFEDSA-N 236.296 1.055 0 40 BDAB CCOC(=O)N1C(=O)NC(=O)[C@H]1c1ccccc1 4945900 UUTALBRCEYROHY-SECBINFHSA-N 248.238 1.436 0 40 BDAB COC(=O)c1cc(OC)cc2nc(O)oc12 43827863 PAJGWNRLXGIMBV-UHFFFAOYSA-N 223.184 1.329 0 40 BDAB O=C(NCC1CC1)c1ccc2[nH]cnc2c1 35207758 MKHZUGOKPRLJJG-UHFFFAOYSA-N 215.256 1.703 0 40 BDAB in-vitro COc1ccccc1N1CCN[C@@H](C)C1=O 57557911 MSEHDSIVPICZSK-VIFPVBQESA-N 220.272 1.020 0 40 BDAB Cc1oc2nc[nH]c(=O)c2c1C(=O)NCC(C)C 27770054 HHQJYMVRSADQRR-UHFFFAOYSA-N 249.270 1.210 0 40 BDAB C/C(NCCc1ccc(O)cc1)=C1\CCOC1=O 104168010 GZHVGMBLHGHIEO-RAXLEYEMSA-N 247.294 1.745 0 40 BDAB O=c1cc(-c2ccccc2Cl)[nH]c2ncnn12 100136839 GFKMDMTZLRGDAY-UHFFFAOYSA-N 246.657 1.738 0 40 BDAB COCC(=O)NC[C@H](c1ccsc1)N(C)C 45444027 ROAUNBCKQFCZEN-SNVBAGLBSA-N 242.344 1.113 0 40 BDAB CCCN(CCC)C(=O)CN1CCSCC1 59038553 SVRJPKUNVSSOFE-UHFFFAOYSA-N 244.404 1.684 0 40 BDAB C[C@H]1C[C@H]1c1nnc2ccc(Cl)nn12 36903747 WQUSSIHFEIQPRI-NTSWFWBYSA-N 208.652 1.901 0 40 BDAB COC(=O)CC(=O)c1ccc(F)cc1F 2575892 SHYGKBSEUWXPBM-UHFFFAOYSA-N 214.167 1.711 0 40 BDAB CC(=O)Nc1ccc(CNC(=O)[C@H]2C[C@H]2C)cc1 12886501 RPNNOUFGGAWZCX-RNCFNFMXSA-N 246.310 1.917 0 40 BDAB CC(C)(C)c1noc([C@H]2CCCNC2)n1 19233356 SKQGHAVHAHZUNK-QMMMGPOBSA-N 209.293 1.834 0 40 BDAB Cc1ccccc1CNC(=O)c1ccc[nH]c1=O 12981863 ABBWGNNIHQJFRO-UHFFFAOYSA-N 242.278 1.613 0 40 BDAB N=C(N)Cc1ccccc1Br 19430423 UDDOCMSUVGCAEM-UHFFFAOYSA-N 213.078 1.928 0 40 BDAB in-vitro COC(=O)[C@H]1CCc2cc(OC)ccc2C1=O 39214355 ZMHYDSAWFKQVKL-NSHDSACASA-N 234.251 1.613 0 40 BDAB COc1cc2c(cc1OC)CC(=O)CC2 4203398 KJPMWVKPVCVZNK-UHFFFAOYSA-N 206.241 1.762 0 40 BDAB Cc1ccncc1NC(=O)C[C@@H]1CCCNC1 71414242 RMJGRRRPIDPPAR-NSHDSACASA-N 233.315 1.718 0 40 BDAB Cc1c(C)n(CCN(C)C)c2ncnc(N)c12 6672034 KZVOLDLTSIZMDT-UHFFFAOYSA-N 233.319 1.192 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)CC)C1 5664864 VORBWSQBONXIFR-WDEREUQCSA-N 241.331 1.834 0 40 BDAB Cc1cc(C(=O)NC2CC2)nc(N2CCCC2)n1 72239877 FWRQHHXGJWVNKE-UHFFFAOYSA-N 246.314 1.277 0 40 BDAB CCc1nc(CCNC(=O)NC)sc1C 71892294 XNCVSPGFQQSOOQ-UHFFFAOYSA-N 227.333 1.485 0 40 BDAB CN(C)CCNC(=O)c1cc(N)ccc1Cl 20193975 XSCRORDEUJPUJR-UHFFFAOYSA-N 241.722 1.214 0 40 BDAB C[C@H](NCc1cnn(C)c1)[C@H](C)n1cccn1 69490219 CWUVKBBDGDVUEX-QWRGUYRKSA-N 233.319 1.356 0 40 BDAB CCCCNC(=O)NC[C@H](O)C(C)(C)C 71902359 LIHSJVDGKODNCX-VIFPVBQESA-N 216.325 1.493 0 40 BDAB Cn1ncnc1SCC(=O)Nc1ccccc1 97113950 JYGOZDIPRYHLPS-UHFFFAOYSA-N 248.311 1.546 0 40 BDAB Cn1nccc1CNc1nnc(C(C)(C)C)o1 97114480 FQYJCNAANUEAOP-UHFFFAOYSA-N 235.291 1.713 0 40 BDAB COc1ccccc1NC(=O)Cn1ccnc1 8746547 UBQUGDRPXGIEDZ-UHFFFAOYSA-N 231.255 1.530 0 40 BDAB O=C(O)C[C@@H](NC(=O)C1CCC1)C1CC1 95970325 RLHZLSFZGDDZQE-SECBINFHSA-N 211.261 1.156 0 40 BDAB Cn1cncc1CS(=O)(=O)C1CCCC1 75109672 AZOHGFVKNSKVHH-UHFFFAOYSA-N 228.317 1.278 0 40 BDAB CCn1nccc1C(=O)NCc1cccnc1 27938721 NZTOHJKGWRMQOX-UHFFFAOYSA-N 230.271 1.228 0 40 BDAB COc1cc2c(cc1O)[C@@H](CC(=O)O)NCC2 22011257 BEFONHIUMKTHKT-SECBINFHSA-N 237.255 1.062 0 40 BDAB CNc1ncc(CNC2CCCCC2)cn1 62717427 WOLYNOAERFJVIE-UHFFFAOYSA-N 220.320 1.941 0 40 BDAB COc1ccc(C2(O)CCC(=O)CC2)cn1 64034052 VQZVMRZEBPGSFQ-UHFFFAOYSA-N 221.256 1.421 0 40 BDAB CN(C)[C@H](C(=O)O)c1ccc(F)c(F)c1 37358264 MUZBJPJHAYDXCR-VIFPVBQESA-N 215.199 1.652 0 40 BDAB CNc1cc(CC2CCN(C(C)=O)CC2)ncn1 72370191 ABPJCQGQGSQHFD-UHFFFAOYSA-N 248.330 1.319 0 40 BDAB COC(=O)c1ccc2[nH]c(C)c(CCN)c2c1 72206975 JNYDDRAKMAZBNE-UHFFFAOYSA-N 232.283 1.764 0 40 BDAB OCCCc1ccncc1Br 36438968 UFMZEYFJEDBAGO-UHFFFAOYSA-N 216.078 1.769 0 40 BDAB C[C@H](c1ccccn1)N(CCO)C1CC1 79421746 UKWMZJHUYLTXTR-SNVBAGLBSA-N 206.289 1.599 0 40 BDAB COc1ccc(OC)c(CN[C@@H](C)C(=O)O)c1 35388569 XBNQSQIXTOYGKF-QMMMGPOBSA-N 239.271 1.267 0 40 BDAB c1cnn(Cc2nn3c(C4CC4)nnc3s2)c1 36353231 NVJRXQCIFBPSIX-UHFFFAOYSA-N 246.299 1.308 0 40 BDAB CNc1cncc([C@@H]2CCCN2C(C)=O)n1 72381476 XSSUDVUNZOVXEX-JTQLQIEISA-N 220.276 1.202 0 40 BDAB CCO[C@H]1C[C@@H](NCc2ncnn2C)C1(C)C 181840724 FWICURKQOKOFBM-ZJUUUORDSA-N 238.335 1.108 0 40 BDAB CCc1nc2cc(C(=O)O)ccc2n1C 31892995 OIYVVPGAWQJNIN-UHFFFAOYSA-N 204.229 1.834 0 40 BDAB CC(=O)N1CCC[C@H](c2nc(N)ncc2C)C1 72357011 YNWYMCUXGYYCQZ-JTQLQIEISA-N 234.303 1.093 0 40 BDAB COc1ccc([C@@H](N)CC(=O)O)c(OC)c1C 44216360 ZSSZTKLDNSWOOC-VIFPVBQESA-N 239.271 1.487 0 40 BDAB Cc1cc(C(=O)O)cc(=O)n1CC(C)C 218265556 CVAFICATIZPJLR-UHFFFAOYSA-N 209.245 1.511 0 40 BDAB CCN(CC(N)=O)Cc1ccc(C)s1 188063666 IQEKLDNJWSSHOG-UHFFFAOYSA-N 212.318 1.364 0 40 BDAB CON(C)C(=O)Cc1ccccc1Cl 47219207 KHFJRFAZYJGLOR-UHFFFAOYSA-N 213.664 1.902 0 40 BDAB COC(=O)c1cccn1C[C@@H]1CCCO1 223721537 VSYFPCWMFZLZRF-VIFPVBQESA-N 209.245 1.454 0 40 BDAB Cc1nn(-c2ncc(N)cn2)c(C)c1C 40728633 SPKISRRJTFSLNW-UHFFFAOYSA-N 203.249 1.170 0 40 BDAB CC(C)N(C[C@]1(O)CCCN(C)C1)C(C)C 41123525 ZDDZIJUZCWWYSS-ZDUSSCGKSA-N 228.380 1.562 0 40 BDAB CN1CCc2c(sc(-n3cccc3)c2CN)C1 45795979 HTYFCMXQVHOZMO-UHFFFAOYSA-N 247.367 1.985 0 40 BDAB OCc1cn2cc(C(F)(F)F)ccc2n1 82694679 JOEFQQVEXDMMKP-UHFFFAOYSA-N 216.162 1.845 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC(=O)[C@H]1C2 85386103 PTEMABXDMQEOQK-HRDYMLBCSA-N 225.288 1.879 0 40 BDAB CCOC(=O)c1c[nH]c(=O)c(Cl)c1 47202716 OTTDQIQTIYCXSM-UHFFFAOYSA-N 201.609 1.205 0 40 BDAB COC(=O)c1cc(Cl)cc(NN)c1 95532257 DDJRPPNYAMXQBZ-UHFFFAOYSA-N 200.625 1.412 0 40 BDAB CCOC(=O)CCCn1cnc(Cl)n1 238853071 IGDYGFWOOUNKNE-UHFFFAOYSA-N 217.656 1.275 0 40 BDAB O=C(O)[C@H]1CNc2c(cnn2C2CCCC2)C1 96515831 QCVOSYUFEIPWFI-SECBINFHSA-N 235.287 1.667 0 40 BDAB c1cc(-c2n[nH]c3c2[C@H]2CC[C@@H](C3)N2)ccn1 96510294 XYZDUXHRURFAGI-VHSXEESVSA-N 226.283 1.821 0 40 BDAB O=C(Cc1ccco1)N=c1cc[nH]cc1F 334370906 PIDLSZDAWNZGEC-UHFFFAOYSA-N 220.203 1.417 0 40 BDAB COCc1cc(N2CC[C@H](N)C2)nc(C2CC2)n1 96516991 WGPSHQYIXBRIDU-JTQLQIEISA-N 248.330 1.038 0 40 BDAB c1cc([C@H]2CCCNC2)n(C2CCOCC2)n1 96509757 NOWPCQVPCDCQMJ-NSHDSACASA-N 235.331 1.702 0 40 BDAB CCn1nc(C)c(SCC(=O)O)c1C 256053702 SNBCDIHNNUIUMY-UHFFFAOYSA-N 214.290 1.697 0 40 BDAB CC(C)(C)OC(=O)N1CC(CN)(C(F)F)C1 258359938 VOVPKQOPISMOGV-UHFFFAOYSA-N 236.262 1.447 0 40 BDAB Cc1cc(C(=O)NC2CCCCC2)[nH]n1 54056810 BLPWCJXOTUDEEW-UHFFFAOYSA-N 207.277 1.781 0 40 BDAB Cc1ncccc1CNC(=O)NC[C@@H]1CCCO1 624339009 JTWZWKCYNHGUDM-LBPRGKRZSA-N 249.314 1.368 0 40 BDAB Cc1nc(C2CCNCC2)cc2cncn12 585261097 DWBWTGPEWJEGNM-UHFFFAOYSA-N 216.288 1.505 0 40 BDAB CC(C)(CO)n1c(N)nc2cc(Cl)ccc21 675081388 BMFGIECIKRPULI-UHFFFAOYSA-N 239.706 1.999 0 40 BDAB c1cc2c(NC3CCOCC3)ncnc2cn1 1153739896 XZWWFCDCMKUXBX-UHFFFAOYSA-N 230.271 1.616 0 40 BDAB CCNC(=O)NCCC(=O)N1CCCCCC1 69569850 KMNDXCWJNTUYEL-UHFFFAOYSA-N 241.335 1.098 0 40 BDAB O=Cc1nn(CC(F)F)cc1Br 953106506 OPZSNHDLIPCLSY-UHFFFAOYSA-N 239.019 1.723 0 40 BDAB Cc1n[nH]cc1CNC[C@@H](CC(C)C)N(C)C 36901688 INFZHULEPCGNGL-CYBMUJFWSA-N 238.379 1.784 0 40 BDAB CN1CCC(CNC(=O)NC2CCCC2)CC1 74904827 RVMVUJOHMZLXQK-UHFFFAOYSA-N 239.363 1.570 0 40 BDAB C[C@@H]1CN(C(=O)[C@H]2CCC[C@@H]2N)CC(C)(C)O1 85373366 YCFARPGSZKEQMS-VWYCJHECSA-N 240.347 1.140 0 40 BDAB Cc1cccc(C[C@H](C(=O)O)N2CCOCC2)c1 41302958 HEWRFYKHDVKDHS-CYBMUJFWSA-N 249.310 1.323 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C=C[C@@H]2C[C@H]1C(=O)O2 95919723 ISPHLGFCGHQCPV-HLTSFMKQSA-N 239.271 1.381 0 40 BDAB CC(C)(C)OC(=O)NC1[C@@H]2CC(N)C[C@@H]12 106114498 BJDJRCBJBLTNTQ-OMRMXDSLSA-N 212.293 1.247 0 40 BDAB CN(Cc1cccc(O)c1)Cc1cnn(C)c1 95407286 WHUREASBCBHFAL-UHFFFAOYSA-N 231.299 1.758 0 40 BDAB CNc1cc(C(=O)N2CCCC2)nc(C)n1 96182722 SEVGZMFEFLFPBK-UHFFFAOYSA-N 220.276 1.063 0 40 BDAB COCCC(=O)NC1CCC(F)(F)CC1 341486270 SCGQLPGJNHJQET-UHFFFAOYSA-N 221.247 1.717 0 40 BDAB O=C(O)c1n[nH]c2c1C[C@@H](C(F)(F)F)CC2 669370748 VZVHDTOXTKLVHU-BYPYZUCNSA-N 234.177 1.775 0 40 BDAB O=C(O)C(F)(F)c1cccnc1Cl 238676358 IOAZCQQKIYKMKF-UHFFFAOYSA-N 207.563 1.911 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H]2C[C@@H]21 258014420 NIENFTKLMSKBJA-CIUDSAMLSA-N 212.293 1.343 0 40 BDAB CCOC(=O)C(F)(F)[C@H](O)c1ccccn1 34257071 YNQJYYXTYCMVQM-MRVPVSSYSA-N 231.198 1.313 0 40 BDAB O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@@H]34 5850036 ZSBXGIUJOOQZMP-OSFYFWSMSA-N 248.370 1.872 0 40 BDAB biogenic CCOc1ccc(CNC[C@@H](C)O)cc1 5906467 WCMRBXDCHAJRSF-SNVBAGLBSA-N 209.289 1.556 0 40 BDAB Cc1cccc(CNC(=O)[C@@H](N)C(C)C)c1 11958361 LOIVQEWLPUQADU-LBPRGKRZSA-N 220.316 1.595 0 40 BDAB COC(=O)CC(=O)Cc1ccc(OC)cc1 15442530 PVAMNPNXYYKUOX-UHFFFAOYSA-N 222.240 1.370 0 40 BDAB CC[C@H](C(=O)N1CCNCC1)c1ccccc1 19395772 NJVQYOMNNOYWHE-ZDUSSCGKSA-N 232.327 1.612 0 40 BDAB CCONC(=O)NCCc1ncc(C)s1 163686786 UIKQFCWRUCCUNS-UHFFFAOYSA-N 229.305 1.245 0 40 BDAB CNC(=O)CNC(=O)c1ccc2ccccc2c1 9337875 WOGUEZSLJIPCRM-UHFFFAOYSA-N 242.278 1.316 0 40 BDAB O=C(c1ccoc1)N1CCn2nccc2C1 238892098 QRZZZHMMULBFHW-UHFFFAOYSA-N 217.228 1.132 0 40 BDAB Cc1ccc([C@]2(C)NC(=O)NC2=O)cc1 124577 RTMDEHNRMKFSML-NSHDSACASA-N 204.229 1.050 0 40 BDAB in-vitro O=C(Cc1ccsc1)N1CCOCC1 33023594 OXDQNRWDPXSGIT-UHFFFAOYSA-N 211.286 1.149 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)/C=C/C2CC2)C1 95424178 VKHLJHAWJGVSMZ-PORFMDCZSA-N 223.272 1.276 0 40 BDAB CC(C)Oc1c(-c2ccco2)c(=O)c1=O 2154138 JENVFOBKOJFAHD-UHFFFAOYSA-N 206.197 1.330 0 40 BDAB CCCOc1ccc([C@@H]2CC(=O)NC(=O)N2)cc1 2279307 RBJMSMSVXHHIHV-NSHDSACASA-N 248.282 1.746 0 40 BDAB CCCNC(=O)c1nc(-c2cccs2)no1 2730116 CLDPHWFCPMUXPN-UHFFFAOYSA-N 237.284 1.938 0 40 BDAB Cc1ccc(O[C@H]2CCS(=O)(=O)C2)cc1 4111920 FECFVOFOBNGYJW-NSHDSACASA-N 226.297 1.561 0 40 BDAB CCc1oc(C(=O)OC)cc1CSC(=N)N 4548978 QAFPYWPSOLEGOC-UHFFFAOYSA-N 242.300 1.755 0 40 BDAB Cc1cccc(NC(=O)C(=O)NCC(C)C)c1 4603712 ZDCSPQHRAKMPFA-UHFFFAOYSA-N 234.299 1.706 0 40 BDAB CC(C)[C@H](O)CCNC(=O)c1cccc(F)c1 76022725 OZPQWFHTVBLVSL-GFCCVEGCSA-N 239.290 1.963 0 40 BDAB C[C@H]1CCCCN1C(=O)C[C@@H]1CCCNC1 54290437 SBZHKAOVUMLDKW-RYUDHWBXSA-N 224.348 1.777 0 40 BDAB Cn1c(=N)sc2cc3c(cc21)OCCO3 100969298 MOFRKWUMWAZHFK-UHFFFAOYSA-N 222.269 1.490 0 40 BDAB COCC(=O)Nc1cccc(CN2CCCC2)c1 36393507 UPWGIUIHYUDOBD-UHFFFAOYSA-N 248.326 1.867 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@]12CCCNC2 76675065 ZTYHUAXVYVXWGS-CABZTGNLSA-N 226.320 1.653 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)c1cccnc1 89904408 FAXPNZUQEVXHMJ-SNVBAGLBSA-N 231.255 1.524 0 40 BDAB O=c1c2ccccc2nnn1C1CCCC1 24002978 JOQHRTJVHCNIDB-UHFFFAOYSA-N 215.256 1.907 0 40 BDAB Cc1nc(CN2CCCCC2)cc(=O)[nH]1 13132899 HKHZEWGSURRFSB-UHFFFAOYSA-N 207.277 1.064 0 40 BDAB O=C(NC[C@H]1CC=CCC1)c1cnns1 49275052 VVDOVUUUUHWGDB-QMMMGPOBSA-N 223.301 1.624 0 40 BDAB CCS(=O)(=O)NCc1ccccc1Cl 13938286 OSSSEZRCSYTWAI-UHFFFAOYSA-N 233.720 1.779 0 40 BDAB COc1cnc(Br)c(OC)c1 88190163 SYZIZRDEGATWBD-UHFFFAOYSA-N 218.050 1.861 0 40 BDAB c1nc(N2CCCCCC2)c2nc[nH]c2n1 6559724 LPDNHQZTRVRLOW-UHFFFAOYSA-N 217.276 1.733 0 40 BDAB CC(C)[C@@H]1CN(C(=O)[C@H]2CCCO2)CCS1 98014033 MOVSMZIWFDDGFD-MNOVXSKESA-N 243.372 1.765 0 40 BDAB CC(=O)Nc1ccc(SCC(N)=O)cc1 7705108 JNCUBPMQEPXUFZ-UHFFFAOYSA-N 224.285 1.222 0 40 BDAB COc1ccc([C@H]2[C@H](CO)CCN2C)cc1 68593312 BNBDNQGLPMOONQ-AAEUAGOBSA-N 221.300 1.680 0 40 BDAB in-vitro COC(=O)Cc1nccn1Cc1ccccc1 16677944 QYPRBXOEZZBFRI-UHFFFAOYSA-N 230.267 1.647 0 40 BDAB in-vitro N[C@@H](CO)c1c(F)cccc1C(F)(F)F 72198440 YFEKUBJIKOECBB-ZETCQYMHSA-N 223.169 1.837 0 40 BDAB C[C@H]1CC[C@@H](C(N)=O)CN1CCc1ccncc1 69771953 ZKWVYCKUMQPJEW-WCQYABFASA-N 247.342 1.210 0 40 BDAB CC(C)=C[C@@H]1[C@@H](C(=O)NCc2cn[nH]n2)C1(C)C 97011259 BOGYLNNCEJOBKP-MNOVXSKESA-N 248.330 1.659 0 40 BDAB Cc1noc(NCCCN2CCC(C)CC2)n1 97104042 PIOLNSQBPAIGOA-UHFFFAOYSA-N 238.335 1.912 0 40 BDAB Cc1[nH]c2c(c1C(=O)O)C(=O)C[C@H](C)C2 22127054 IVXCAPIHUFEYPM-RXMQYKEDSA-N 207.229 1.786 0 40 BDAB Nc1nnc(-c2ccn(C3CCCC3)n2)s1 408717794 URENQIZOPGDIBW-UHFFFAOYSA-N 235.316 2.099 0 40 BDAB Cc1csc(-c2cnc(C)[nH]c2=O)n1 68592412 YOMAWXZBPGFYNK-UHFFFAOYSA-N 207.258 1.510 0 40 BDAB CCc1nc2ncc3c(n2n1)CCCC3=O 72373703 FTSVZSRCDAJXNH-UHFFFAOYSA-N 216.244 1.206 0 40 BDAB Cc1cc(NC(=O)Nc2cc(C)on2)no1 31725763 DEBZKYPAISKKEP-UHFFFAOYSA-N 222.204 1.923 0 40 BDAB CC(=O)O[C@H]1CCc2ccccc2OC1=O 72207304 FTOMKOYDBVLJTG-NSHDSACASA-N 220.224 1.470 0 40 BDAB NCc1cc(-c2ccccc2)c[nH]c1=O 72226559 UMRIRNMYRKPANO-UHFFFAOYSA-N 200.241 1.501 0 40 BDAB Cc1nc([C@H]2CCCN(C(=O)C(C)C)C2)no1 72350763 PNZBXLJXQSMCCO-JTQLQIEISA-N 237.303 1.740 0 40 BDAB Cc1ccc(S(=O)(=O)[C@H]2C[C@H]2CN)cc1 217990742 HIAPVZWFYRGYFA-ONGXEEELSA-N 225.313 1.116 0 40 BDAB C=Cc1cnc(N2CCN(C(C)=O)CC2)c(C)c1 72222701 RRAVKUYWIRSPBF-UHFFFAOYSA-N 245.326 1.702 0 40 BDAB CC[C@H](N)COCc1ccccc1OC 74530252 IINZYKIHGSISKA-NSHDSACASA-N 209.289 1.949 0 40 BDAB O=C1N(CC2CCC2)CCC[C@]12CCNC2 72146298 BUCXNTUGTPJHFZ-CYBMUJFWSA-N 222.332 1.389 0 40 BDAB Nc1ccc(C(=O)NCCO)c2ccccc12 72227019 SWLGPAFIHNVXER-UHFFFAOYSA-N 230.267 1.144 0 40 BDAB O=C(c1cnc2cnccn12)C(F)(F)F 73667170 IDOVQNPDWTYPBV-UHFFFAOYSA-N 215.134 1.474 0 40 BDAB COc1ncccc1C(=O)NCC(F)(F)F 44442503 BEBCPVNJYNYDGA-UHFFFAOYSA-N 234.177 1.382 0 40 BDAB CC(C)N(C)C[C@@H]1CCCN(CCO)C1 79418506 MQMHXTWQPOGGQF-LBPRGKRZSA-N 214.353 1.031 0 40 BDAB CNc1ccc(C(=O)OC(C)C)cc1N 225404938 GEQRKOINJIZGSJ-UHFFFAOYSA-N 208.261 1.876 0 40 BDAB CC(C)[C@@H](N)c1nc2cnccc2n1C 84132266 UHPIGYAHGAVAFK-SNVBAGLBSA-N 204.277 1.624 0 40 BDAB CC1(C)CN(C(=O)c2cnsn2)CCS1 89919601 CIVAVFOBYFWWNP-UHFFFAOYSA-N 243.357 1.506 0 40 BDAB CC(C)(C)OC(=O)NC[C@@]12CC[C@@H](CN1)C2 47843896 VWHTWONROPCVPD-SKDRFNHKSA-N 226.320 1.653 0 40 BDAB COC(=O)c1ccc(O[C@@H](C)C(=O)OC)cc1 45923629 BYIXVZJLKNMNAH-QMMMGPOBSA-N 238.239 1.414 0 40 BDAB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CC[C@H](O)C1 85379993 AKEBNCWFZKYSTH-UBHSHLNASA-N 245.322 1.692 0 40 BDAB Cc1ccc(CN2C[C@@H]3CNC[C@@H]3C2)cc1 88287569 GDXVBWQLDBXIMD-OKILXGFUSA-N 216.328 1.646 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)c2cc(N)cc(N)c2)C1 40294712 MSUZFJKINPYGDX-UWVGGRQHSA-N 247.342 1.969 0 40 BDAB Cn1c(OC[C@H]2CCCNC2)nc2ccccc21 43220332 TVTPDPDTFMIXFI-NSHDSACASA-N 245.326 1.952 0 40 BDAB Cn1ncc2cc(Br)c(=O)[nH]c21 95096546 LAVPFUFFWQCUOS-UHFFFAOYSA-N 228.049 1.024 0 40 BDAB Cn1cc(CNCc2ccn(C(F)F)n2)cn1 256050427 DZKXHLRGDJEQLE-UHFFFAOYSA-N 241.245 1.302 0 40 BDAB CCC(=O)N[C@H](C(=O)O)c1ccc2c(c1)CCO2 263076329 PLVLKTBCLYLFCT-LBPRGKRZSA-N 249.266 1.273 0 40 BDAB COc1cccc2c1cc1n2CCNC1=O 220235258 PPYKWOMLHMQMTQ-UHFFFAOYSA-N 216.240 1.393 0 40 BDAB OC[C@@H]1CCn2nccc2CN1Cc1ccco1 585097122 HPHJFGOWYRIUFT-LBPRGKRZSA-N 247.298 1.243 0 40 BDAB Cc1cc(C(=O)N2CCCCCC2)nn1C 27971000 UTLTZGGHXDJGFL-UHFFFAOYSA-N 221.304 1.745 0 40 BDAB CC[C@@H](O)/C=C1\OC(=O)c2ccccc21 36467109 RAGLCXMIVOLFJJ-XNYAHFKXSA-N 204.225 1.969 0 40 BDAB biogenic COc1ncccc1CNC(=O)NCC1CC1 45126201 RHGSKFQYOQVPMK-UHFFFAOYSA-N 235.287 1.299 0 40 BDAB CCOC(=O)[C@]1(C(F)(F)F)C[C@H]1C(=O)O 1690143388 FLYNGOWDBUODRZ-FFWSUHOLSA-N 226.150 1.203 0 40 BDAB C[C@H]1C[C@H]2NC(=O)C[C@H]2[C@@H]1CNC1CCC1 1775964431 TVHVKHAKMVFPKN-OHBODLIOSA-N 222.332 1.289 0 40 BDAB biogenic,in-vitro COCCCNC(=O)Cc1nc2ccccc2[nH]1 15937691 GTKXEINZTMFYRP-UHFFFAOYSA-N 247.298 1.258 0 40 BDAB Nc1noc(-c2ccc3c(c2)CCC3)n1 74212398 VQTZVGSQOLXILZ-UHFFFAOYSA-N 201.229 1.808 0 40 BDAB in-vitro O[C@H]1CCN(c2ncnc3ccsc23)C1 61707460 WTFIZQHVJMNEEZ-ZETCQYMHSA-N 221.285 1.262 0 40 BDAB O[C@@H](C[C@@H]1COCCN1)c1ccccc1 78210664 OTPGHSWEBWKQDP-NEPJUHHUSA-N 207.273 1.099 0 40 BDAB in-vitro CC(C)c1ncc(C(=O)O)c(Cl)n1 83984165 HSGFWKINAOQUHJ-UHFFFAOYSA-N 200.625 1.952 0 40 BDAB CCOC(=O)NCC(=O)NC1CCC(C)CC1 42387973 HEQCVHJGSXMKTC-UHFFFAOYSA-N 242.319 1.427 0 40 BDAB C[C@@H](Cn1cncn1)Nc1ncccc1F 97104584 YNYVRMDNWSFUPR-QMMMGPOBSA-N 221.239 1.313 0 40 BDAB CN(Cc1ccccc1F)[C@H]1CC[C@@H]1O 585298551 XCEMYNMBSBENHG-RYUDHWBXSA-N 209.264 1.781 0 40 BDAB c1coc(CNCNCc2ccco2)c1 19319423 XESTXDITLJHREJ-UHFFFAOYSA-N 206.245 1.710 0 40 BDAB O=C(O)c1ccc(OCCF)cc1F 232381215 ZGXGUZVUZCBDMZ-UHFFFAOYSA-N 202.156 1.872 0 40 BDAB O=C(C[C@H]1COCCC1=O)c1ccccc1 642882047 YQJNIOXAIKVSQY-NSHDSACASA-N 218.252 1.865 0 40 BDAB O=C([C@@H]1CCOC1)N1CC[C@@H](OCC2CC2)C1 390831333 RHADFOYFUCBJGZ-VXGBXAGGSA-N 239.315 1.050 0 40 BDAB CN1C(=O)/C(=C\c2ccncc2)N(C)C1=S 5798102 FEURUJFJLYMPBS-VQHVLOKHSA-N 233.296 1.111 0 40 BDAB O=[S@@]1CC[S@](=O)C1c1ccccc1 12432972 KJSUZGMJMPKXGP-MVCUKOFQSA-N 214.311 1.196 0 40 BDAB CCN1CCN(c2ccccc2OC)CC1 13738285 VLKJSRWSKNCNBI-UHFFFAOYSA-N 220.316 1.837 0 40 BDAB in-vivo O=C(Cc1n[nH]c2ccccc12)N1CCCO1 155816199 XKCGYMPYAVOOFL-UHFFFAOYSA-N 231.255 1.269 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]2C[C@H]21 250597875 URGIRQGDXRVYST-HLTSFMKQSA-N 213.277 1.377 0 40 BDAB CC1=CCC[C@H](C)[C@H]1CNCCn1ccnn1 152676339 QBTMSMYWHHHYMF-STQMWFEESA-N 234.347 1.860 0 40 BDAB NC(=O)[C@H]1CCCN1Cc1ccccc1F 66560433 DKVYJNJTTAVPAI-LLVKDONJSA-N 222.263 1.275 0 40 BDAB CCNC(=O)c1cc2ccc(OC)cc2[nH]1 31277257 PTJUTBSSHRZTEJ-UHFFFAOYSA-N 218.256 1.926 0 40 BDAB N[C@@H](Cn1ccccc1=O)c1ccccc1 22566534 XFEGNZMHRVQREQ-LBPRGKRZSA-N 214.268 1.548 0 40 BDAB CC(C)=CC(=O)NCc1ccc(N(C)C)nc1 40510866 BMJHEITYHRNJAI-UHFFFAOYSA-N 233.315 1.730 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)C[C@H]1C=CCC1 40520831 GJIZCWOCCPBVSO-RYUDHWBXSA-N 233.315 1.744 0 40 BDAB C[C@@H](C1CC1)N(C)C(=O)c1ccc[nH]c1=O 32786923 VSNTZLLIFUFHBY-QMMMGPOBSA-N 220.272 1.245 0 40 BDAB in-vitro C[C@H]1CN[C@H](C)CN1Cc1ccccc1 21986706 WJTCHBVEUFDSIK-NEPJUHHUSA-N 204.317 1.869 0 40 BDAB in-vitro Cc1nc(-c2cccnc2)nc(NN)c1Cl 162839 BKTHMRNUWMHYMS-UHFFFAOYSA-N 235.678 1.786 0 40 BDAB COc1ccc(C(=O)Cn2ccccc2=O)cc1 193565 CMAXQJILCLUVAS-UHFFFAOYSA-N 243.262 1.740 0 40 BDAB Cc1occc1C(=O)OCC(=O)C1CC1 78803002 QCNXZXAJJWLZQK-UHFFFAOYSA-N 208.213 1.724 0 40 BDAB Clc1nc(Cl)c2c(n1)NCCN2 1556759 VTUGNSXVSBOONY-UHFFFAOYSA-N 205.048 1.621 0 40 BDAB COc1cc(CCC(=O)Nc2ccncc2)on1 79495336 SHNBWQDMRHBDPB-UHFFFAOYSA-N 247.254 1.650 0 40 BDAB Cn1ncc2c1CCC[C@@H]2NC(=O)C1CC1 24997729 QLWMFIBYUOWGLP-JTQLQIEISA-N 219.288 1.324 0 40 BDAB COc1cccc(COn2ccnc2)c1 1405625 ORDBQQCFQUGFGR-UHFFFAOYSA-N 204.229 1.521 0 40 BDAB COC(=O)[C@@H](NC(=O)c1ccncc1)C(C)C 35163360 ANTBROINTZHVOS-JTQLQIEISA-N 236.271 1.009 0 40 BDAB CCc1nn(-c2ccccn2)c(N)c1CC 26512225 XUPJQKZEEPIIAX-UHFFFAOYSA-N 216.288 1.974 0 40 BDAB CCCOC(=O)[C@H]1CCCCN1c1ncccn1 58733229 UQGQZGKDBZHPNC-LLVKDONJSA-N 249.314 1.789 0 40 BDAB C[C@@H]1C[C@@H](N2CCc3sccc3C2)C(=O)O1 36395956 NVMXUEZSJOKUPV-PSASIEDQSA-N 237.324 1.810 0 40 BDAB Cc1noc(C)c1CN1CCC(CO)CC1 46091415 WBAVFQVXNRMFMN-UHFFFAOYSA-N 224.304 1.496 0 40 BDAB O=C(CC[C@H]1CCCO1)NC[C@H]1CCCS1 89598129 GDFRKQVJSOKUHW-GHMZBOCLSA-N 243.372 1.957 0 40 BDAB CN(CC(=O)O)C(=O)c1ccc2c(c1)CCCC2 37410598 NMLXTUHFNSXHQW-UHFFFAOYSA-N 247.294 1.722 0 40 BDAB O=C1C[C@H]2[C@@H]3C[C@H]4[C@@H]2CC2(OCCO2)[C@H]4[C@@H]13 104107453 HDTKMGBYRIALAC-NOEAPNPUSA-N 220.268 1.221 0 40 BDAB Fc1ccccc1Oc1ccc2nnnn2n1 12891824 NFNWUWQYSKCLOJ-UHFFFAOYSA-N 231.190 1.451 0 40 BDAB Cc1ccnc(NC(=O)c2ccnc(C)n2)c1 48608694 NXLLVTRWHAIORH-UHFFFAOYSA-N 228.255 1.741 0 40 BDAB Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)o1 13170775 IMXLPTOOAIOYRV-VIFPVBQESA-N 237.255 1.525 0 40 BDAB O=C(O)Cc1ccc2[nH]c(=S)[nH]c2c1 60315761 KCDLTXDDJOECCU-UHFFFAOYSA-N 208.242 1.853 0 40 BDAB O=C(O)CNC(=O)c1cc2c(s1)CCCC2 19835163 ZUCWOWQTTVMESP-UHFFFAOYSA-N 239.296 1.441 0 40 BDAB in-vitro C1CN(c2nc(C3CC3)ns2)CCO1 80761815 ATMFATKLWSHPHI-UHFFFAOYSA-N 211.290 1.252 0 40 BDAB Cc1cc(Cl)cc(C(=O)NCCC(=O)O)c1 88139434 RVHOTFYGJUQAIY-UHFFFAOYSA-N 241.674 1.853 0 40 BDAB C[C@@H](CO)Nc1nc2ccccc2cc1CO 91485268 XAQNMWDEQVIYTN-VIFPVBQESA-N 232.283 1.520 0 40 BDAB COC(=O)c1c(C=O)c2cc(F)ccc2n1C 8417076 HDBSPJYZGJRILH-UHFFFAOYSA-N 235.214 1.917 0 40 BDAB Cc1nc(CSC[C@@H](C)CO)no1 85138384 WTTDQXDBWMJYHN-LURJTMIESA-N 202.279 1.240 0 40 BDAB CN(CC(=O)NC(C)(C)C)CC1(O)CCCC1 84170148 HWKWMBHLGSUDQN-UHFFFAOYSA-N 242.363 1.138 0 40 BDAB COC[C@@](C)(O)CNC(=O)c1ccc(C)s1 72304511 NVDQUQGQSRKINP-NSHDSACASA-N 243.328 1.184 0 40 BDAB O=C(O)[C@@H]1COc2cc(Cl)ccc2O1 75624564 MNHNWDHFZWYPIJ-QMMMGPOBSA-N 214.604 1.564 0 40 BDAB CCN(CC)c1ccc([C@@H]2C[C@]2(CN)CO)cc1 62713430 PBYWNARSXHOGLV-GJZGRUSLSA-N 248.370 1.958 0 40 BDAB O=C(O)c1ncc2cc(Cl)ccc2n1 66054641 KTEUWBNIFISWEU-UHFFFAOYSA-N 208.604 1.981 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccccc1C 67173358 DXKKIJWBEMULEW-NWDGAFQWSA-N 219.284 1.471 0 40 BDAB COC(=O)c1cc(C=O)ccc1N1CCCC1 71788940 HUUQYMRUONKQBL-UHFFFAOYSA-N 233.267 1.886 0 40 BDAB Cc1ccc2c(c1)[C@](N)(C(=O)O)CCO2 36142149 MTRKBGIMZUJALV-NSHDSACASA-N 207.229 1.016 0 40 BDAB Cc1ccc(Cl)c2/c(=N/N)cc[nH]c12 32099506 TVAKCPKNGLLRFQ-UHFFFAOYSA-N 207.664 1.904 0 40 BDAB Cc1nn(C)cc1NC(=O)NC[C@@H]1CCCO1 189584601 PZLSGFNKSUKDKI-VIFPVBQESA-N 238.291 1.029 0 40 BDAB CCS(=O)(=O)[C@H](CN)C1CCCCC1 217769677 JYLRGQBIFGYQLB-SNVBAGLBSA-N 219.350 1.329 0 40 BDAB CCCNC(=O)c1cc(N)ccc1NC1CC1 225455886 SZIQKUYKDUJHSK-UHFFFAOYSA-N 233.315 1.983 0 40 BDAB Cn1c(N2CCC[C@@H](N)C2)nc2ccccc21 43220327 BCLHKEHYRYFDLN-SNVBAGLBSA-N 230.315 1.501 0 40 BDAB CCOC(=O)[C@@H]1CC(c2cnc(CC)nc2)=NO1 226078305 ISNRBWATVLRBJM-JTQLQIEISA-N 249.270 1.095 0 40 BDAB C[C@H](Cc1ccccc1Cl)NS(C)(=O)=O 47497542 YGCUXVIPUJFYMU-MRVPVSSYSA-N 247.747 1.820 0 40 BDAB C[C@@H]1CN(CC(=O)O)C[C@H](c2ccccc2)O1 225449362 OADUWLBOCYHQFW-ZYHUDNBSSA-N 235.283 1.533 0 40 BDAB N[C@@H](CCc1ccc(F)cc1F)C(=O)O 83989896 RXTYJIYAYABQKD-VIFPVBQESA-N 215.199 1.309 0 40 BDAB O=C(OC[C@H]1CC(=O)N(C2CC2)C1)c1ccco1 86060997 VOWBXENHAJKASN-VIFPVBQESA-N 249.266 1.447 0 40 BDAB C[C@H](N)C(=O)N[C@@H](C)c1ccc(F)cc1 40414596 XBQPGKREUKFCAL-YUMQZZPRSA-N 210.252 1.350 0 40 BDAB CS(=O)(=O)c1ncc2ccnc(Cl)c2n1 223696052 SWDQPJHFRZZXDQ-UHFFFAOYSA-N 243.675 1.082 0 40 BDAB CC[C@H](CC(=O)NCC(=O)OC)C(C)C 84727120 UFDGLTYSIPBTFY-SECBINFHSA-N 215.293 1.348 0 40 BDAB NC(=S)NC1C2CC3CC(C2)CC1C3 45958082 SFXZSTKXJNXZMU-UHFFFAOYSA-N 210.346 1.644 0 40 BDAB CCCn1nnc2c(Br)cncc21 225742323 BOHGCQRTVPVPOJ-UHFFFAOYSA-N 241.092 1.999 0 40 BDAB C[C@@H]1[C@@H](N)C(=O)N1c1ccc2ccccc2c1 225776720 BYHYCDUINMCLOR-NOZJJQNGSA-N 226.279 1.902 0 40 BDAB Oc1n[nH]c2c1[C@@H](c1ccccc1)CN2 96517565 VMRGWMFXEZWGIC-MRVPVSSYSA-N 201.229 1.673 0 40 BDAB COc1ccc(-n2cc(N)nn2)cc1Cl 95097705 LCWZJTVTLSHTIC-UHFFFAOYSA-N 224.651 1.512 0 40 BDAB CCOC[C@@H]1CN(CC2CC2)Cc2nn(C)cc21 96060404 QUOLRXDEPDHHTM-LBPRGKRZSA-N 249.358 1.766 0 40 BDAB CCS(=O)(=O)c1c[nH]nc1-c1ccccc1 96510066 BRHCYHIKNFFJJI-UHFFFAOYSA-N 236.296 1.870 0 40 BDAB Cc1cnc(NC(=O)N[C@@H]2CC[C@H](F)C2)o1 336269587 QVCMJHPTBMTGIO-JGVFFNPUSA-N 227.239 1.995 0 40 BDAB Nc1cc(C(=O)O)cc(Br)c1O 91302278 LKEMQZCZWWQMAN-UHFFFAOYSA-N 232.033 1.435 0 40 BDAB CCn1nc(C)c(CNCCCN(C)C)c1F 256050776 GMATXRLCBBDAPI-UHFFFAOYSA-N 242.342 1.392 0 40 BDAB Cc1ccncc1[C@@H](C)O[C@@H]1CCNC1 252478583 APXUOFVCOGKFOI-GHMZBOCLSA-N 206.289 1.830 0 40 BDAB CC(=O)OCC(=O)c1cccc(F)c1C 382698182 MFERYXMGIDXMRN-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB CCCCOCc1nn(C)cc1C(=O)O 575441395 MSSBMORMVQOXNL-UHFFFAOYSA-N 212.249 1.435 0 40 BDAB O=Cc1cc(CO)ccc1Br 142980086 HDIRTWLBDDSQQI-UHFFFAOYSA-N 215.046 1.754 0 40 BDAB CC(C)(C(=O)CS(C)(=O)=O)c1ccccc1 585124137 PYIGTSLMNHSFND-UHFFFAOYSA-N 240.324 1.578 0 40 BDAB CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1CN 584905906 YKBUGEMRVHYICE-SECBINFHSA-N 244.411 1.812 0 40 BDAB CP(C)(=O)c1ccc(C(=O)O)s1 1887620012 VEGQMZMPMRZWMI-UHFFFAOYSA-N 204.187 1.694 0 40 BDAB OCCn1cc(Nc2nc3ccccc3o2)cn1 49322237 DVPYZGANGICMFQ-UHFFFAOYSA-N 244.254 1.760 0 40 BDAB CCc1nc(CNC(=O)NOC)cs1 83830324 JAWVSVBUGUYFTD-UHFFFAOYSA-N 215.278 1.066 0 40 BDAB Cc1ccccc1C1CC(NC2(C(N)=O)CC2)C1 97377128 IFPQKGVERZOIEX-UHFFFAOYSA-N 244.338 1.849 0 40 BDAB CC(C)(C)[C@H](NCc1cccnc1)C(N)=O 95432228 HFJHNLHXPFFMTE-SNVBAGLBSA-N 221.304 1.071 0 40 BDAB C[C@H]1CN([C@@H]2CCN(C)C2=O)c2ccccc21 98010277 KRUFQUXKXVNLGZ-GXFFZTMASA-N 230.311 1.841 0 40 BDAB Fc1nccc(I)n1 307630589 YQUXLKLFXILYLQ-UHFFFAOYSA-N 223.976 1.220 0 40 BDAB CNCC(=O)Nc1ccc(OC)c(Cl)c1 19519725 YFECJMYXIZOOMI-UHFFFAOYSA-N 228.679 1.507 0 40 BDAB CCS(=O)(=O)c1nc2ccc(N)cc2s1 5139944 RLCODDFEMWRRJK-UHFFFAOYSA-N 242.325 1.672 0 40 BDAB COCCOCCOCCN1CCCCC1 5511778 DCAGWWNMVMGEHE-UHFFFAOYSA-N 231.336 1.152 0 40 BDAB COC(=O)CCCCC[C@@H]1NC(=O)N[C@@H]1C 14592700 VFHYOHZGJXDMKX-BDAKNGLRSA-N 228.292 1.180 0 40 BDAB COc1ccc(-c2nnc(NC#N)o2)cc1 16970147 SWGCSJTTYRLTDR-UHFFFAOYSA-N 216.200 1.638 0 40 BDAB Cc1ccc(Nc2cc(N)[nH]c(=O)n2)cc1 18193480 QHVASESOLHYAET-UHFFFAOYSA-N 216.244 1.404 0 40 BDAB CNC(=O)Nc1ccc(Cl)cc1C(=O)O 1734887 LYKDJNRDJJGFSF-UHFFFAOYSA-N 228.635 1.790 0 40 BDAB Cc1cccc2nnn(-c3ccc(Cl)cc3)[n+]12 2570517 YBXTZRXFVSCEPZ-UHFFFAOYSA-N 245.693 1.968 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](O)C1 51971111 FZAKOAFETOZBLC-HTQZYQBOSA-N 219.256 1.326 0 40 BDAB Cc1ccc(O[C@@H]2COC[C@@H]2N(C)C)nc1 585655025 ROTLSOITJXRDRO-WDEREUQCSA-N 222.288 1.098 0 40 BDAB Cc1cc(C)nc(O[C@H]2CN3CCC2CC3)n1 585651680 PCBRWCFISHKTLD-LBPRGKRZSA-N 233.315 1.566 0 40 BDAB CC1=C(C)CC2(C(=O)NC(=O)NC2=O)[C@@H](C)C1 1707351 DXHXNVHIVCXSOO-QMMMGPOBSA-N 236.271 1.105 0 40 BDAB COc1ccc([C@@H]2CNCCO2)cc1OC 2524802 CPYOKVZNTDIYDO-LBPRGKRZSA-N 223.272 1.365 0 40 BDAB Nc1nn2c(COc3ccccc3)nnc2s1 20159154 FNIXYLRITIQSED-UHFFFAOYSA-N 247.283 1.347 0 40 BDAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1 103616016 OYSLXVACFHMIGI-RWMBFGLXSA-N 229.279 1.900 0 40 BDAB Cc1ccccc1[C@H]1N[C@H](C(=O)O)CS1 102669 QZTWUCKRQBPLEB-UWVGGRQHSA-N 223.297 1.783 0 40 BDAB CCCn1nnnc1NC(=O)CC(C)C 569436 OLZULASMHBHOCX-UHFFFAOYSA-N 211.269 1.068 0 40 BDAB O=C(Nn1cnnc1)c1ccc2ccccc2c1 3093712 TVSOTBBQZGVJQS-UHFFFAOYSA-N 238.250 1.815 0 40 BDAB CC(C)CC(=O)NCc1cccnc1N(C)C 43050850 SABCMBKQLMSIAV-UHFFFAOYSA-N 235.331 1.810 0 40 BDAB O=C(N[C@H]1C[C@@H]1c1ccccc1F)c1cc[nH]n1 78510017 ITDMTWUBJWCWEJ-SKDRFNHKSA-N 245.257 1.835 0 40 BDAB Cc1cc(NC(=O)NC[C@H]2CCCO2)no1 24535581 HBINWZDMKTUNKR-MRVPVSSYSA-N 225.248 1.284 0 40 BDAB CCC[C@H]1SCC(=O)N1c1nncs1 1586258 TUNDJTNXUCBWRY-SSDOTTSWSA-N 229.330 1.744 0 40 BDAB CC1=Nc2c(nnn2Cc2ccccc2)CN1 1563949 OAEFRHHXGUHPCQ-UHFFFAOYSA-N 227.271 1.480 0 40 BDAB O=C1CC[C@]2(CCC(=O)c3ccccc32)CN1 1870393 RJEDBYAFPSNXAJ-CQSZACIVSA-N 229.279 1.811 0 40 BDAB Cc1nc(N2C[C@H](C)O[C@H](C)C2)nc2c1CCC2 1394115 QXARHUNJPVNGJJ-AOOOYVTPSA-N 247.342 1.887 0 40 BDAB c1cnc(SCC2CCNCC2)nc1 43498167 GJVKFUNCKBNQIE-UHFFFAOYSA-N 209.318 1.568 0 40 BDAB COC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21 1402146 YYORRJITCJDTKB-LLVKDONJSA-N 246.266 1.394 0 40 BDAB aggregator O=NN(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 6597427 VJGICBCJDMRRDP-SNVBAGLBSA-N 240.284 1.362 0 40 BDAB C[C@H](NC(=O)/C=C/c1ccccc1)c1nnn[nH]1 44344410 SPVHXRMTVJIKEM-FLOXNTQESA-N 243.270 1.090 0 40 BDAB CC(C)/N=c1\ccccn1C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 44408592 CGFCLQNOPOFDPJ-LEMRRRDKSA-N 249.270 1.103 0 40 BDAB C[C@@H]1CN(C(=O)CC(F)(F)F)C[C@@H](C)O1 44595841 HJFBVDWSGUMDOQ-RNFRBKRXSA-N 225.210 1.575 0 40 BDAB Cc1cc(O)cc(=O)n1Cc1ccccn1 10272034 MCHOTPBXDZYNMW-UHFFFAOYSA-N 216.240 1.306 0 40 BDAB Cc1ccc(NCCCNC(=O)NC2CC2)nc1 72235980 NSZLHFVOWSVAHZ-UHFFFAOYSA-N 248.330 1.654 0 40 BDAB COC(=O)C1(NCc2nccs2)CCC1 97109627 MKOLEBXRSAZZGB-UHFFFAOYSA-N 226.301 1.328 0 40 BDAB N[C@H]1CC[C@@H](N2CCN(CC3CC3)CC2)CC1 100468706 LBYALFWGJOLWMN-HDJSIYSDSA-N 237.391 1.284 0 40 BDAB C[C@@H]1CCCCN1CCNC(=O)c1ccccn1 46858797 SEEABSCYBGLKEE-GFCCVEGCSA-N 247.342 1.686 0 40 BDAB CCCC[C@@H](N)C(=O)N(C)CC1CCOCC1 107065545 HMDOZSRMWRVZMZ-GFCCVEGCSA-N 242.363 1.389 0 40 BDAB OCc1cnnn1Cc1ccc(Cl)cc1 62284401 SAKIQICZFPDADO-UHFFFAOYSA-N 223.663 1.472 0 40 BDAB C[C@@H]1Oc2ccc(C(=O)O)cc2N(C)C1=O 22995903 LUJIBMNZMWTEDM-LURJTMIESA-N 221.212 1.129 0 40 BDAB CC(=O)NCCNC(=O)c1ccc(C)c(C)c1 12923530 UJWFBFZLPXATIV-UHFFFAOYSA-N 234.299 1.169 0 40 BDAB Cc1cccc(CC(=O)OCC(=O)NC(C)C)c1 72331159 CANUZACECKKVNS-UHFFFAOYSA-N 249.310 1.605 0 40 BDAB CCOC(=O)NC(=S)NCc1ccncc1 72332469 YACHSTZTUIMXCJ-UHFFFAOYSA-N 239.300 1.202 0 40 BDAB Cc1cc(CN2C(=O)N[C@@](C)(C3CC3)C2=O)no1 14230193 VCUHHXMVEYLQPF-LBPRGKRZSA-N 249.270 1.204 0 40 BDAB CN1CCN(CCCOc2ccccc2N)CC1 19731996 WCQBGMFWTYDWMT-UHFFFAOYSA-N 249.358 1.285 0 40 BDAB COC(=O)c1cn(Cc2ccccc2)cn1 15830828 HBYBRUUHYIMKRQ-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB OC[C@@H](Cc1ccccc1)NCc1ccco1 63218124 SWODQENHKRQAEN-CYBMUJFWSA-N 231.295 1.973 0 40 BDAB CC[C@@H]1c2ccccc2CCN1C(=O)CNC 83888231 IWXVXPLJRBPHMV-CYBMUJFWSA-N 232.327 1.742 0 40 BDAB CC[C@@H](C)NC(=O)COc1cccc(N)c1 21958551 TVHHDZDZWMJULZ-SECBINFHSA-N 222.288 1.562 0 40 BDAB Cc1cc(C(=O)N2CCC(C)CC2)nn1C 28576487 PXUJODVTNGYQMU-UHFFFAOYSA-N 221.304 1.601 0 40 BDAB Cc1noc(C)c1NC(=O)[C@@H]1CCCO1 84025515 FVMLMPWGUOMRCE-QMMMGPOBSA-N 210.233 1.409 0 40 BDAB Cc1cc(Br)cc(CN)n1 82912744 UVQCQSUAQREXTE-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB Cc1ccccc1C(=O)N[C@H]1CCCNC1 19403324 DNFVJUYIEWUXIK-NSHDSACASA-N 218.300 1.477 0 40 BDAB C[C@H](CN(C)C(=O)CCCN)c1ccccc1 97019129 VOXJKRWPBGGXEK-GFCCVEGCSA-N 234.343 1.987 0 40 BDAB CCN(CC)S(=O)(=O)N[C@H](C)C(C)C 73435805 PEXBUEXZAHPQAQ-SECBINFHSA-N 222.354 1.207 0 40 BDAB CC(C)(CNC(=N)N)c1cccc(F)c1 95960297 YAJJUKQDNLHZGS-UHFFFAOYSA-N 209.268 1.586 0 40 BDAB CC(C)[C@@H](O)CNC(=O)CSC(C)(C)C 89791325 VMOGKVKFJIDWRE-VIFPVBQESA-N 233.377 1.651 0 40 BDAB CCCCS(=O)(=O)N[C@@H]1CN(CC)C[C@@H]1C 76058511 FAMMSCMQDDMGLN-WDEREUQCSA-N 248.392 1.046 0 40 BDAB NCCN1C(=O)CSc2ccccc21 20533730 HKZYDEICXLLPBH-UHFFFAOYSA-N 208.286 1.084 0 40 BDAB COCC(=O)c1ccc(OC)c(OC)c1 381766 GXAGUZLDOWFBIT-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB biogenic CCn1ccc(COCC(F)(F)F)n1 408717346 YQTUZFYAQUJMAH-UHFFFAOYSA-N 208.183 1.982 0 40 BDAB CCN(Cc1ccccc1Cl)C(=O)CN 37808771 GIECONGQSZQTPG-UHFFFAOYSA-N 226.707 1.647 0 40 BDAB Nc1ccc(Br)c2n[nH]nc12 34580551 XTVBAXJNZGYSOR-UHFFFAOYSA-N 213.038 1.303 0 40 BDAB Cc1cccc(Oc2n[nH]nc2C(=O)O)c1C 39319296 WBGFADSHHSKBEF-UHFFFAOYSA-N 233.227 1.912 0 40 BDAB CCCOc1nc(C)sc1C(=O)O 218267827 GFOHEPUIFUFUQV-UHFFFAOYSA-N 201.247 1.939 0 40 BDAB CN1C(=O)CCc2ccc(C(=O)O)cc21 39105360 VLPYYBGMMSTXGL-UHFFFAOYSA-N 205.213 1.294 0 40 BDAB CCn1ccnc1CN1CCC[C@H]1c1cc[nH]n1 72382077 OERDSKSNCOXHLY-LBPRGKRZSA-N 245.330 1.963 0 40 BDAB COC(=O)C[C@@H](C)OC(=O)c1cccn1C 185403708 UXTIMDNBRCJSGV-MRVPVSSYSA-N 225.244 1.134 0 40 BDAB CCC(=O)Nc1cnc(-n2cccn2)nc1 224241135 ZEOIZJPGLCKAQX-UHFFFAOYSA-N 217.232 1.011 0 40 BDAB COc1ccc2c(c1)c(=O)cc(C)n2C 40164075 ANRAVHOHLDQHDB-UHFFFAOYSA-N 203.241 1.856 0 40 BDAB Cc1c(F)cc(N)c2nc(C(=O)O)ccc12 85399909 KBAPIHJLSDYCRG-UHFFFAOYSA-N 220.203 1.963 0 40 BDAB Cc1ccc(CC(=O)N2CCCC2)cn1 47815678 OGKLTIAJCYPJRM-UHFFFAOYSA-N 204.273 1.555 0 40 BDAB CC(=O)Oc1ccc(/C=C/C(N)=O)cc1 44258500 WUBXXHYMNBIMTC-QPJJXVBHSA-N 205.213 1.110 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@]2(C)CC(=O)[C@@H]12 199624103 VTTYZMLUZRUKBA-SKDRFNHKSA-N 225.288 1.975 0 40 BDAB c1cnc(N2CCO[C@@H]3CCCC[C@@H]32)cn1 195575495 YXOIXPCBUMIZKC-WDEREUQCSA-N 219.288 1.624 0 40 BDAB c1c[nH]c(CNc2ccc3c(c2)OCO3)n1 49714603 XXURXIUTPNVOHI-UHFFFAOYSA-N 217.228 1.751 0 40 BDAB CC1CC(CN)([C@@H](O)c2ccncc2)C1 85396212 BYUCMRXYCBODKW-ZYXZCXLHSA-N 206.289 1.490 0 40 BDAB CNC(=O)CN(CCC(F)(F)F)CC1CC1 84501259 UQZNOOHPFFXDPV-UHFFFAOYSA-N 238.253 1.397 0 40 BDAB CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1CN 98210107 KSBAPSGBYKCXOJ-MRVPVSSYSA-N 214.309 1.591 0 40 BDAB CCS(=O)(=O)[C@@H](C)C(=O)C(C)(C)C 96518021 HPKBNDJUQYXADX-ZETCQYMHSA-N 206.307 1.425 0 40 BDAB CCNC(=O)N(C)[C@H](C)C1CCN(C)CC1 95996647 NLCZEVAHIVQFJY-SNVBAGLBSA-N 227.352 1.378 0 40 BDAB CCOC(=O)N1CC[C@@H]2NCCC[C@H]2C1 238269165 XJACCJHORRQXAX-UWVGGRQHSA-N 212.293 1.217 0 40 BDAB Clc1cnc(SC[C@H]2CCNC2)nc1 91366406 CAVLXDTVMQIMCL-ZETCQYMHSA-N 229.736 1.832 0 40 BDAB O=C1CCC[C@@]2(CCCN(Cc3ccoc3)C2)N1 96049934 UBADBJGPDAYBSU-AWEZNQCLSA-N 248.326 1.914 0 40 BDAB COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@@H]1C 242649346 SBJMPXZZAJHNQL-QPUJVOFHSA-N 243.303 1.853 0 40 BDAB CNc1cc(C)nc([C@H]2CNCCO2)c1 257342055 ZMWVRWQHGJLVKL-LLVKDONJSA-N 207.277 1.093 0 40 BDAB CC[C@H](C)OCc1nn(C)cc1C(=O)OC 575441400 MWCRERYWZUQBKY-QMMMGPOBSA-N 226.276 1.522 0 40 BDAB CC(C)CN1C[C@H](C(=O)N2CCCC2)CC1=O 34915919 LEBPBDOJWACPAN-LLVKDONJSA-N 238.331 1.113 0 40 BDAB Nc1ccc(C(=O)c2cccs2)cn1 29590287 YQYKZTBZOFFDFJ-UHFFFAOYSA-N 204.254 1.956 0 40 BDAB O=C(O)C(F)(F)[C@@H](O)c1cccs1 52266506 DEQCOMAGLJGNSY-YFKPBYRVSA-N 208.185 1.501 0 40 BDAB C[C@H]1C[C@@H]1C(=O)NCc1ccccc1OCCO 75110151 NTFOTHWTLWEJBF-JQWIXIFHSA-N 249.310 1.330 0 40 BDAB O=C(Nc1ccc(O)cc1F)c1cc[nH]n1 82879389 GKVNYHVEPGQALD-UHFFFAOYSA-N 221.191 1.507 0 40 BDAB COc1cc(-c2cc(C(=O)O)no2)ccc1O 83152962 VQTZNFBTPOWKAQ-UHFFFAOYSA-N 235.195 1.754 0 40 BDAB CCn1cnc2sc(C)c(C(=O)O)c2c1=O 85347554 UQDQRYNWRRKLDK-UHFFFAOYSA-N 238.268 1.485 0 40 BDAB Cc1cc(Br)nc(C(=O)O)c1 95761338 YONKQCUWHWALON-UHFFFAOYSA-N 216.034 1.851 0 40 BDAB CCNC(=O)N(C)[C@H](C)c1cnn(C)c1 95464203 RUQKEXGVTMFITP-MRVPVSSYSA-N 210.281 1.142 0 40 BDAB COc1ccc(Cl)cc1C(=O)NCCO 8383014 VNSHCFGMNZEXOC-UHFFFAOYSA-N 229.663 1.071 0 40 BDAB Cn1nc(Oc2ccccc2F)ccc1=O 1888875976 XWMMBGXYOXYBNI-UHFFFAOYSA-N 220.203 1.712 0 40 BDAB Clc1cnn(CC2CN(c3cnccn3)C2)c1 1889084247 VMXKDDGQKRTCRJ-UHFFFAOYSA-N 249.705 1.463 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CSCN2)cc1 19435236 OLBOAJIFZFRTPT-SNVBAGLBSA-N 222.313 1.596 0 40 BDAB in-vitro C[C@H]1CCC[C@@H](C)N1CCS(C)(=O)=O 1662145 QDDWZQDPYLIPRD-AOOOYVTPSA-N 219.350 1.294 0 40 BDAB O=C1CCC(=O)N1[C@@H]1CCCN2CCCC[C@H]12 5456208 UJZWYHABZLDLFD-GHMZBOCLSA-N 236.315 1.152 0 40 BDAB biogenic Cc1cccc(NC(=O)NCCC(=O)O)c1 15442580 UYWNZKGDFWEIAY-UHFFFAOYSA-N 222.244 1.591 0 40 BDAB CCOC(=O)N1CCN(C(=O)OCC)[C@H](C)C1 2046183 NEUYJXYCELJYTG-SECBINFHSA-N 244.291 1.306 0 40 BDAB O=S(=O)(NC1CC1)c1cc(F)cc(F)c1 10491392 BBUNVYJVBAKVEH-UHFFFAOYSA-N 233.239 1.406 0 40 BDAB O=C(NC1CCSCC1)c1cscn1 95947529 GZRWZGSMIPSXCT-UHFFFAOYSA-N 228.342 1.769 0 40 BDAB Fc1cc(Cl)cc(N2CCNCC2)c1 36456523 PKDKJLKTJUZWPP-UHFFFAOYSA-N 214.671 1.889 0 40 BDAB O=Cc1c(Cl)cccc1N1CCOCC1 20078908 ZVRQUHIYZASEFQ-UHFFFAOYSA-N 225.675 1.989 0 40 BDAB in-vitro NCc1ccc(NC(=O)c2cccnc2)cc1 20224348 ZIHQLBRCIDRRBM-UHFFFAOYSA-N 227.267 1.793 0 40 BDAB in-vitro CN(Cc1ccc(N)nc1)c1ncc(Cl)cn1 127127111 UBLJBBLEYXDQTH-UHFFFAOYSA-N 249.705 1.744 0 40 BDAB C[C@H]1CCCC[C@H]1NC(=O)Cn1cccn1 12978369 PRAMGYCELZRWDF-WDEREUQCSA-N 221.304 1.578 0 40 BDAB CC1=CCC[C@H](C)[C@@H]1CNCCn1ccnn1 152676543 QBTMSMYWHHHYMF-QWHCGFSZSA-N 234.347 1.860 0 40 BDAB Cc1n[nH]c(C)c1C(=O)N[C@H]1CCC[C@@H]1F 585386048 PUUJHLBYUIHRHB-IUCAKERBSA-N 225.267 1.647 0 40 BDAB COc1ccc2cc(C(=O)O)c(=O)[nH]c2c1 266936 JWFIIRKKNJSHFZ-UHFFFAOYSA-N 219.196 1.235 0 40 BDAB Cc1occc1C(=O)N(C)Cc1cnn(C)c1 40040485 IUCLWQHRBKIYSA-UHFFFAOYSA-N 233.271 1.594 0 40 BDAB COCc1ccccc1C(=O)N[C@@H](C)COC 40073506 JOVFVYNFIGAQAC-JTQLQIEISA-N 237.299 1.598 0 40 BDAB O=C(O)c1ccccc1C(=O)c1cnccn1 20357720 KCAUUIOCDVHRPH-UHFFFAOYSA-N 228.207 1.406 0 40 BDAB CC(=O)NC(NC(C)=O)c1ccccc1F 351971 RKFAJGIFSTYNPB-UHFFFAOYSA-N 224.235 1.097 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@H]2CN)cc1 104315199 GRWKKIIODVARMF-ZDUSSCGKSA-N 232.327 1.812 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(CCc2cccs2)C1 113137 HMKNZMMFHYMMGE-MRVPVSSYSA-N 239.296 1.224 0 40 BDAB O=C(O)CC(=O)Nc1ccccc1S 1574110 XTQKNTNIQHIHBF-UHFFFAOYSA-N 211.242 1.389 0 40 BDAB CCOC(=O)CC1O[C@@H]2CCCC[C@H]2O1 1600135 DNWWNDAYSZGGBV-RKDXNWHRSA-N 214.261 1.624 0 40 BDAB N[C@H](C(=O)O)c1cc(Br)ccc1F 3676897 LVTNZYPYXDVQNG-ZETCQYMHSA-N 248.051 1.673 0 40 BDAB CC[C@@H](C)S(=O)(=O)c1snnc1C 1388106 XCSUSAQCFVABBY-RXMQYKEDSA-N 220.319 1.419 0 40 BDAB CCCNC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C 6879528 AHWFYNAEZSQTQM-VHSXEESVSA-N 226.320 1.208 0 40 BDAB CN(C)NC(=S)Nc1cccc2cnncc12 108052041 GLMYTGKNOMWRFT-UHFFFAOYSA-N 247.327 1.393 0 40 BDAB C[C@@H](N)c1ccc(Br)nc1 44138906 COGGCXWSBTVYEV-RXMQYKEDSA-N 201.067 1.864 0 40 BDAB c1cc2c(cc1[C@H]1CCCNC1)OCCO2 57500382 HTYFDMZIIBITQA-NSHDSACASA-N 219.284 1.925 0 40 BDAB C[C@@H]1COCCN1S(=O)(=O)c1ccccc1 26846239 ORDBDHCYAVNXBL-SNVBAGLBSA-N 241.312 1.096 0 40 BDAB c1cn2cc(Cc3nnc4n3CCC4)nc2s1 12569717 QARQWWUTRUAEAA-UHFFFAOYSA-N 245.311 1.524 0 40 BDAB CCCNC(=O)c1c(C)nsc1NC 27465269 HZYMMSQJZVBXPC-UHFFFAOYSA-N 213.306 1.633 0 40 BDAB Cc1ccccc1CNC(=O)C(=O)NCC(C)C 9232395 DAIHXIWKHOQEKN-UHFFFAOYSA-N 248.326 1.383 0 40 BDAB CCN(CC)c1ccc(N)cc1C(N)=O 9238016 DOSSRKALOZCYQZ-UHFFFAOYSA-N 207.277 1.214 0 40 BDAB C[C@H](C(=O)NOCc1ccccc1)n1cccn1 45056934 IOBIOHQDCGYPKV-LLVKDONJSA-N 245.282 1.692 0 40 BDAB Cc1nc2sc3c(c2c(=N)n1N)CCC3 20100297 VQAKLGSDPUPPBT-UHFFFAOYSA-N 220.301 1.088 0 40 BDAB Cc1ccc(C)c(C[C@H](C(=O)O)N(C)C)c1 57514081 YEIMSJDCPQKYOJ-GFCCVEGCSA-N 221.300 1.861 0 40 BDAB OC[C@H]1CCN(CCc2ccccc2)C1 11892612 GULYBIGMHOEZOG-ZDUSSCGKSA-N 205.301 1.543 0 40 BDAB O=C(O)c1cc2cc(F)ccc2[nH]c1=O 11956231 NHROTQIETDGGMP-UHFFFAOYSA-N 207.160 1.365 0 40 BDAB CCS(=O)(=O)Nc1ccc(N)cc1Cl 20157149 WKMOILCOTSSFPS-UHFFFAOYSA-N 234.708 1.684 0 40 BDAB CCc1cccc2c1NC(=O)C21OCCO1 4110698 FWBWUUGMXXAWPE-UHFFFAOYSA-N 219.240 1.401 0 40 BDAB COc1cccc([C@@H]2C[C@@]2(CN)CO)c1 62713374 FUPQJSRJAKHGSY-NWDGAFQWSA-N 207.273 1.120 0 40 BDAB CC(C)CNC(=O)[C@H](C)Oc1cccc(N)c1 20388516 PNAYCVPTJVWEHV-JTQLQIEISA-N 236.315 1.808 0 40 BDAB Cc1c(C(=O)O)nnn1-c1cccc(F)c1 14988613 XXXDXWRDUGDIRM-UHFFFAOYSA-N 221.191 1.413 0 40 BDAB Cc1ccc2cccc(OCC(N)=O)c2n1 6865708 PQFIWCWSBODCKQ-UHFFFAOYSA-N 216.240 1.407 0 40 BDAB COC(=O)c1ccc2c(c1)C(C)(C)CNC2 91351960 ULHZBWVANZNSPH-UHFFFAOYSA-N 219.284 1.854 0 40 BDAB CCC(CC)C(=O)Nc1ccc[nH]c1=O 69452916 CBKOFMJAHSEADF-UHFFFAOYSA-N 208.261 1.750 0 40 BDAB CC(C)(C)C(=O)N1CCCN2CCC[C@@H]2C1 70266512 BATBBWMKUVUXPK-LLVKDONJSA-N 224.348 1.729 0 40 BDAB COc1cccc(CNC2=NCCCN2)c1 69774571 VXEFXOUVPNQXQC-UHFFFAOYSA-N 219.288 1.134 0 40 BDAB CCOC(=O)CC(=O)Nc1ccc(OC)cc1 9784118 OQWGDDYVTJJPEG-UHFFFAOYSA-N 237.255 1.587 0 40 BDAB C[C@H]1C[C@@H]1c1nnc2ccc(Cl)nn12 36903745 WQUSSIHFEIQPRI-WDSKDSINSA-N 208.652 1.901 0 40 BDAB Cc1cc(C)c(C(=O)NCc2ccco2)c(=O)[nH]1 72307144 WHRMONIEGRVMPP-UHFFFAOYSA-N 246.266 1.515 0 40 BDAB CCNC(=O)CN(C)[C@H](C)Cc1ccsc1 84790997 KTAVPGZGIRMYST-SNVBAGLBSA-N 240.372 1.747 0 40 BDAB Cc1ccc(F)c(CN2CC[C@H](N)C2)c1 84933574 QQZKFXXNUVTBDO-NSHDSACASA-N 208.280 1.667 0 40 BDAB COCC(=O)N(C[C@H]1CCCCO1)C(C)C 95983019 ACNCMCIAIIEOOC-LLVKDONJSA-N 229.320 1.439 0 40 BDAB CC(=O)N1CCC[C@@H]1c1cnc(N)cc1C 72218494 DXRXYSDAQZTIDJ-LLVKDONJSA-N 219.288 1.656 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@H](N)C[C@@H]21 76675024 SIDLVNZIPCOTFU-BBBLOLIVSA-N 226.320 1.733 0 40 BDAB O=C(NCC1CCOCC1)C1CC(F)(F)C1 440570138 GZMQQLNMYYOJFI-UHFFFAOYSA-N 233.258 1.575 0 40 BDAB CC1CCN(C(=O)c2cnn(C)c2)CC1 32747788 LMDLXVKLRRBUCJ-UHFFFAOYSA-N 207.277 1.292 0 40 BDAB CCc1ccc(C[C@H](N)C(=O)O)cc1CC 39102313 IGGXQADMHRJVCR-LBPRGKRZSA-N 221.300 1.766 0 40 BDAB NC[C@H](CO)[C@H](c1ccccc1)N1CCCC1 72210326 GIZJALXYCUENPH-KGLIPLIRSA-N 234.343 1.391 0 40 BDAB O[C@@H]1CCC=CCC[C@H]1N1CCOCC1 536954799 MFKWRYOIVPEJQW-VXGBXAGGSA-N 211.305 1.178 0 40 BDAB Nc1ccc(F)c(C(=O)N2CCCC2)c1 35651217 DTIYMBPKWVGCIG-UHFFFAOYSA-N 208.236 1.644 0 40 BDAB O=C(O)c1cc(OC2CCCCC2)[nH]n1 72209324 DEZPTLOXKDFBGC-UHFFFAOYSA-N 210.233 1.819 0 40 BDAB C[C@H](N(C)C(=O)c1cnn(C)c1)C(C)(C)C 32788204 KCTHMXMIBCLLND-VIFPVBQESA-N 223.320 1.927 0 40 BDAB COc1cc2c(cc1OC)[C@@H](CCN)NCC2 31947588 YJXPOXONGWGWNK-LLVKDONJSA-N 236.315 1.239 0 40 BDAB Cc1ccc(F)c(C[C@@H](N)C(=O)O)c1Cl 39712889 YFMSNQDGPTUHJF-MRVPVSSYSA-N 231.654 1.742 0 40 BDAB C=CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 37006942 NTDIANLVOKPZGR-CYBMUJFWSA-N 230.311 1.563 0 40 BDAB CN(Cc1ccncc1)C[C@@H]1CCCN1 36776478 PWLURDIYQNTCNW-LBPRGKRZSA-N 205.305 1.265 0 40 BDAB CCOc1cc(S(=O)(=O)NC)c(C)cc1C 72414328 HSDDMNRNQWRCAV-UHFFFAOYSA-N 243.328 1.610 0 40 BDAB COc1c(Br)cc(C=O)cc1CN 225721316 ATYGDDSIUNNDHK-UHFFFAOYSA-N 244.088 1.729 0 40 BDAB CCc1ccc(-n2ncc(C(N)=O)c2N)cc1 85397867 BDURIQJSLFHUBZ-UHFFFAOYSA-N 230.271 1.116 0 40 BDAB C[C@@H]1C[C@H]1C(=O)N1CCc2ccc(O)cc2C1 41065236 LCKGALBTXKFHAY-NOZJJQNGSA-N 231.295 1.933 0 40 BDAB Cc1nnc([C@@H](C)NC(=O)c2ccoc2)o1 532354567 YQMTZIBTPOTUFJ-ZCFIWIBFSA-N 221.216 1.462 0 40 BDAB COC(=O)C1(Oc2ccc(F)cc2)CC1 85392365 PQFKZTAQTZDDNM-UHFFFAOYSA-N 210.204 1.910 0 40 BDAB COc1cc(NC(=O)N[C@@H](C)C2CC2)ncn1 96501631 YKEPBKRQDDYVQI-ZETCQYMHSA-N 236.275 1.405 0 40 BDAB CN(Cc1ccco1)[C@@H]1CN[C@@H]2CCCO[C@@H]21 96185986 QLBSTDHQPBKZSP-UPJWGTAASA-N 236.315 1.231 0 40 BDAB C[C@@](Cl)([C@@H](O)c1ccccc1)S(C)(=O)=O 96520219 XQHIGWANRXQGCW-UWVGGRQHSA-N 248.731 1.720 0 40 BDAB OC[C@@H]1CN(CC(F)(F)F)c2ccccc2O1 95414120 BCSLUBZQASXLOH-QMMMGPOBSA-N 247.216 1.809 0 40 BDAB Cc1cc(-c2nccn2C)nc([C@@H]2CCNC2)n1 257303212 SGFOGLMIPCVVAR-SNVBAGLBSA-N 243.314 1.262 0 40 BDAB Cn1ccc(CN2CCC[C@@H](c3ccn[nH]3)C2)n1 257286348 PLFSUYSSXDAKNT-LLVKDONJSA-N 245.330 1.523 0 40 BDAB CCCn1cc(CNc2cnn(C)c2)c(C)n1 256053965 UJTOZMUKCHMBQA-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB FC(F)Cn1cc(CNC[C@H]2CCCO2)cn1 256051052 HMXAOGUWRILFQB-SNVBAGLBSA-N 245.273 1.417 0 40 BDAB Cc1cc(C)n(-c2cccc(CO)c2)n1 20353063 YBJPENYCYFTYOY-UHFFFAOYSA-N 202.257 1.981 0 40 BDAB COC(=O)COc1c(C)cc(C(=O)O)cc1C 20424803 JDAJIKDCAQDRDJ-UHFFFAOYSA-N 238.239 1.553 0 40 BDAB in-vitro CCOC(=O)C(=O)CC(=O)[C@@H]1CC[C@H]1C 575423825 RRFGTNZIJWHJJN-HTQZYQBOSA-N 212.245 1.124 0 40 BDAB CC[C@H](O)CNCc1nc(C)cs1 38091488 GNSVENCOMSZCSF-QMMMGPOBSA-N 200.307 1.312 0 40 BDAB Cc1cccc(CC(=O)N2CC[C@@H](CN)C2)c1 52136914 HTKGWVRCNUISDD-ZDUSSCGKSA-N 232.327 1.345 0 40 BDAB Cc1ccc(C(=O)c2cn[nH]c2N)cc1C 83747134 FCVHLAQQCIPZJM-UHFFFAOYSA-N 215.256 1.840 0 40 BDAB Cn1cccc1-c1nc(-c2cnccn2)no1 84512364 MAJOEVGVXYDIKZ-UHFFFAOYSA-N 227.227 1.532 0 40 BDAB N[C@@H]1CCC[C@H]1C(=O)Nc1ccc2[nH]ncc2c1 85361590 KVTTZHOQNNHCCJ-GHMZBOCLSA-N 244.298 1.629 0 40 BDAB CCS(=O)(=O)N(C)Cc1ccc(OC)cc1 60733572 CGNACMYWEQDILS-UHFFFAOYSA-N 243.328 1.477 0 40 BDAB Fc1cnc(N2C[C@@H]3CN(C4CC4)C[C@H]3C2)nc1 585384296 VKHLPUFIQZRQMF-UWVGGRQHSA-N 248.305 1.146 0 40 BDAB C[C@H](C(=O)NC(C)(C)C)N(C)CCCN(C)C 95995932 HUDNQOFXAQMDLH-LLVKDONJSA-N 243.395 1.173 0 40 BDAB O=C(N1CCOCC1)N1Cc2ccccc2C1 106252326 GIAAOXXFGIVUNH-UHFFFAOYSA-N 232.283 1.454 0 40 BDAB Cc1ccc(CN2C[C@H](CO)CC2=O)cc1C 1888842586 RCORZEUFANJDSF-CYBMUJFWSA-N 233.311 1.644 0 40 BDAB CSc1nccn(-c2ccccc2)c1=O 1889124984 ZMVGNWQYQSLCLN-UHFFFAOYSA-N 218.281 1.954 0 40 BDAB C[C@@H](Cn1nnc2ccccc21)NC(=O)C1CC1 12183153 REFGMJPAWFPFGQ-VIFPVBQESA-N 244.298 1.346 0 40 BDAB OC1=C[C@H](n2nc3ccc(Cl)cc3n2)NN1 16431181 SQDUPHHRFRIMRO-QMMMGPOBSA-N 237.650 1.091 0 40 BDAB NC[C@H](c1ccccn1)N1CCCCCC1 19395040 LQKHGGQOGXXYGW-CYBMUJFWSA-N 219.332 1.957 0 40 BDAB O=C([C@H]1CCCCN1)N1CCc2ccccc21 19409749 YQRNFSBMIPFRQD-GFCCVEGCSA-N 230.311 1.718 0 40 BDAB Cc1nc([C@@H]2CCCCN2)cc(N(C)C)n1 19686828 DEDRFYJMHMRKOS-JTQLQIEISA-N 220.320 1.666 0 40 BDAB CON(C)C(=O)[C@@H]1Oc2ccccc2O[C@@H]1C 36392844 YUPSWMUXCKSMPJ-LDYMZIIASA-N 237.255 1.235 0 40 BDAB CN(C)c1cccc(C(=O)N2CCCC2)c1 5140651 OBJOHJCEZDFDKC-UHFFFAOYSA-N 218.300 1.989 0 40 BDAB CC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)OC 2410471 RSIHEHZNRCCDGN-ZJUUUORDSA-N 244.335 1.672 0 40 BDAB CCn1nccc1CN(C)C(=O)c1ccccn1 28219235 GNBIHOWECYSZLO-UHFFFAOYSA-N 244.298 1.570 0 40 BDAB CCOC(=O)Nc1cc(OC)c2c(c1)OCO2 96336536 QANUUJMNTKWIMM-UHFFFAOYSA-N 239.227 1.992 0 40 BDAB c1nc(OCC2CCNCC2)cc(C2CC2)n1 710100448 GQXQRKPCZKFMSA-UHFFFAOYSA-N 233.315 1.732 0 40 BDAB COc1cccc(CC2=NO[C@H](C(=O)O)C2)c1 4721642 GTRNMPXVDUAZQW-NSHDSACASA-N 235.239 1.467 0 40 BDAB C[C@H](NC(=O)CC[C@@H]1CCCO1)[C@H]1CCCO1 40509172 NBMUMQLJILOCAB-SDDRHHMPSA-N 241.331 1.629 0 40 BDAB O=C(C1CCCC1)N1CCC2(CC1)OCCO2 32765327 NLHDGKSKPOQAGX-UHFFFAOYSA-N 239.315 1.542 0 40 BDAB CN1C(=S)SC(C)(C)[C@]1(C)NO 501322 WCDNBOJCSSHTSM-SSDOTTSWSA-N 206.336 1.424 0 40 BDAB c1cncc(OCC[C@H]2CCCCN2)c1 42773380 JRZKBMAXEPYISM-LLVKDONJSA-N 206.289 1.993 0 40 BDAB CCc1nc2sc3c(c2c(=O)n1N)CCC3 348634 VGJMYBJYKICXJP-UHFFFAOYSA-N 235.312 1.223 0 40 BDAB CCOC(=O)CCNCc1ccc(F)cc1 3028171 NRDBQLCGASIDOB-UHFFFAOYSA-N 225.263 1.869 0 40 BDAB CC[C@@](C)(N)c1nnnn1-c1cccc(C)c1 4565502 VDWDIBFBKRYERO-GFCCVEGCSA-N 231.303 1.555 0 40 BDAB COc1ccc(NC(=O)c2c[nH]cn2)cc1 4625415 RARQDWVIRRVYEJ-UHFFFAOYSA-N 217.228 1.671 0 40 BDAB CC(C)n1nnnc1-c1ccc(N)cc1F 43575582 TWVAHQKCICVTHP-UHFFFAOYSA-N 221.239 1.642 0 40 BDAB in-vitro CCOC(=O)[C@]1(CC)C[C@H](OCC)OC1=O 4900044 JLKUOALYCCVUMZ-KCJUWKMLSA-N 230.260 1.255 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)C12CC2 107282208 FQMOJTJPWHYUML-QMMMGPOBSA-N 212.293 1.487 0 40 BDAB O=C(O)[C@@H]1C[C@H](Oc2c(F)cccc2F)CN1 72233446 XTJTXSYTKWTDRI-RCOVLWMOSA-N 243.209 1.159 0 40 BDAB CCNC(=O)[C@@H](CC)Oc1ccccc1OC 8478454 HOKOYPMEYZEBNQ-SNVBAGLBSA-N 237.299 1.989 0 40 BDAB O=S(=O)(O)Cc1nnc(-c2ccccc2)o1 8731380 IDOPUBWSBJZEHW-UHFFFAOYSA-N 240.240 1.124 0 40 BDAB CC(C)N(C)Cc1cnc2n1CCN[C@H]2C 107491733 MGTIVKYUTVTQBE-JTQLQIEISA-N 222.336 1.388 0 40 BDAB CN1[C@H]2CC[C@@H]1CC(NCc1ccncc1)C2 20524007 MHLIXRSHBGDEJK-AGUYFDCRSA-N 231.343 1.796 0 40 BDAB C[C@H](NC(=O)c1cnn(C)c1)c1ccccn1 28783229 FTSGMFRKLOUVGA-VIFPVBQESA-N 230.271 1.306 0 40 BDAB C[C@@H]1CCCC[C@H]1Nc1cn[nH]c(=O)n1 11991031 LMAZDDIEUUWBEW-HTQZYQBOSA-N 208.265 1.156 0 40 BDAB Cc1ccc(Nc2cn[nH]c(=O)n2)cc1C 11991491 OCVGPPAEBOJOTG-UHFFFAOYSA-N 216.244 1.525 0 40 BDAB Cc1ncncc1-c1nc(-c2ccncc2)no1 113738640 APPHVEUZZMRRRI-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB O=C1C=CC(=O)N1c1c(F)cccc1F 12368551 NPSJUAGIQCFCNG-UHFFFAOYSA-N 209.151 1.394 0 40 BDAB CCCS(=O)(=O)CCN[C@H]1CCCC[C@H]1C 97163492 OPTPWZGLQVRZQX-NEPJUHHUSA-N 247.404 1.980 0 40 BDAB COC(=O)CCNC(=O)C1(c2ccccc2)CC1 3344808 OOHFRZMPAFJNDR-UHFFFAOYSA-N 247.294 1.398 0 40 BDAB Cc1nc2ccccc2c(=O)n1CCCC(=O)O 12946151 NVRKSNBKTRDUCB-UHFFFAOYSA-N 246.266 1.570 0 40 BDAB CCN(CC)C(=O)c1cc(N)ccc1OC 20155994 KAJDJCIACMBVSG-UHFFFAOYSA-N 222.288 1.759 0 40 BDAB CCc1nc2nc(C)c(Cl)c(O)n2n1 17056716 IMNDAUQMYPWBQS-UHFFFAOYSA-N 212.640 1.354 0 40 BDAB O=C(O)C1(c2cncc(Br)c2)CC1 91692732 IWOCHOGYZNRHGW-UHFFFAOYSA-N 242.072 1.960 0 40 BDAB in-vitro COc1ccccc1[C@H]1CCCN1C(=O)CCN 83906197 QLQMFEKRLPHKNQ-GFCCVEGCSA-N 248.326 1.708 0 40 BDAB Cc1ccc([C@@]2(C)NC(=O)NC2=O)cc1C 19385957 POXYAHCPHJCVGQ-GFCCVEGCSA-N 218.256 1.358 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)N(CC(=O)O)C1CCCCC1 97018090 UVMQIMPURICGNG-KOLCDFICSA-N 239.315 1.888 0 40 BDAB CC[C@@](C)(CC(=O)O)NC(=O)c1ccncc1 97018235 CGYITHLPAMWFRB-LBPRGKRZSA-N 236.271 1.455 0 40 BDAB Cc1cccc(CC(=O)NC2(C(=O)O)CCC2)c1 95967064 OUHMVFXYOHXTFE-UHFFFAOYSA-N 247.294 1.661 0 40 BDAB CC(=O)N1CCCN1C(=O)OC(C)(C)C 95979763 QCJWBSJATQDHIA-UHFFFAOYSA-N 214.265 1.391 0 40 BDAB Cc1cc(CNC(=O)NCc2ccccc2)on1 95956814 JXIXAEHUGQYHQO-UHFFFAOYSA-N 245.282 1.982 0 40 BDAB CONC(=O)CCN1c2ccccc2CC[C@@H]1C 89930141 MOSFZXNLUWIGFJ-NSHDSACASA-N 248.326 1.895 0 40 BDAB CC[C@H](C)NC(=O)c1cc(C(F)(F)F)nn1C 28230235 SOYKVIKUDYPFOD-LURJTMIESA-N 249.236 1.967 0 40 BDAB C[C@@](N)(CO)c1cccc(C(F)(F)F)c1 38124553 PSTGWKXZTJABFG-SECBINFHSA-N 219.206 1.872 0 40 BDAB COc1ccc(CN(CC(=O)O)C(C)C)cc1 33465951 NQZSWAGUBIENKQ-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB CCOC(=O)C(F)(F)Sc1ncc[nH]1 217573113 AVIZSQJVURJZDS-UHFFFAOYSA-N 222.216 1.658 0 40 BDAB CCN1CC[C@@]2(CNC[C@@H]2c2ccccc2)C1=O 306126094 DMMGNBUJTVRMAO-HIFRSBDPSA-N 244.338 1.612 0 40 BDAB CCCCN(C)C(=O)c1cc(N)nn1CC 408716120 JDAMVPLCNCILCW-UHFFFAOYSA-N 224.308 1.357 0 40 BDAB COC(=O)c1cc(Cl)cc2n[nH]nc12 73633857 XFBUZCCDRKBSPK-UHFFFAOYSA-N 211.608 1.398 0 40 BDAB COCC(=O)c1cc(OC)ccc1OC 39424454 LJYTUAOZYHZDAD-UHFFFAOYSA-N 210.229 1.533 0 40 BDAB CC(C)N1CC[C@@H](c2ccnc(N)n2)C1 72356979 MVSXEMCZGMALSC-SECBINFHSA-N 206.293 1.257 0 40 BDAB c1cc([C@@H]2CCCN2)nc(-n2ccnc2)c1 72355927 ARJGYTMYIJXZQW-JTQLQIEISA-N 214.272 1.692 0 40 BDAB CN(C(=O)CNC1CC1)c1ccccc1 37387022 QEBHRPQLMDSQGL-UHFFFAOYSA-N 204.273 1.401 0 40 BDAB Cc1ccc(Nc2n[nH]c(N)n2)c(C)c1 72416786 JNFNOQHXSIOKHS-UHFFFAOYSA-N 203.249 1.747 0 40 BDAB CC(C)n1cc(C(=O)[C@@H]2C[C@H]2C(=O)O)cn1 217827863 QYECWMCOVYOLLF-RKDXNWHRSA-N 222.244 1.367 0 40 BDAB C[C@@H](CO)C1CN(C(=O)OC(C)(C)C)C1 214567730 RZJLOORWOHOYJH-QMMMGPOBSA-N 215.293 1.482 0 40 BDAB Cc1c[nH]nc1[C@@H]1CCCN1C(=O)c1cc[nH]n1 72381874 XGNZYJBYGDXNCT-JTQLQIEISA-N 245.286 1.419 0 40 BDAB C[C@@H](CNC(=O)C(=O)NC1CC1)c1ccccc1 73742834 PMIWHZVJPXCQRX-JTQLQIEISA-N 246.310 1.185 0 40 BDAB COC(=O)Cc1ccc2[nH]c(C)nc2c1 76209584 WZUREQSQWDWVNM-UHFFFAOYSA-N 204.229 1.587 0 40 BDAB N#Cc1ccc(CC2(O)CCNCC2)cc1 219703952 STHSCFZUGZOETC-UHFFFAOYSA-N 216.284 1.215 0 40 BDAB CC[C@@H]1COCCN1C(=O)Cc1ccccc1O 79019855 UZRYUNUOAXPTTE-GFCCVEGCSA-N 249.310 1.572 0 40 BDAB CONC(=O)[C@@H](C)Oc1ccc(C)cc1 32904015 CEIOTMNJHJKLTH-SECBINFHSA-N 209.245 1.440 0 40 BDAB CN(N)c1ncc(Br)cc1Cl 199546019 FVZATPCHOOBWNY-UHFFFAOYSA-N 236.500 1.807 0 40 BDAB CCNC(=O)c1cc2cc(C)ccc2oc1=O 226035947 QGULVDGUOGSPIS-UHFFFAOYSA-N 231.251 1.851 0 40 BDAB CCN(CC(=O)O)[C@H]1CCCC[C@@H]1N(C)C 83318556 KKJGJJMQSBMVSG-QWRGUYRKSA-N 228.336 1.266 0 40 BDAB Cc1csc(=O)n1Cc1nccn1C(F)F 98020624 XLRDQSBANMMHIG-UHFFFAOYSA-N 245.254 1.858 0 40 BDAB COc1ccc(NC[C@@H]2C[C@H]2CN)cc1 96509431 AYYUYSZJLIVLND-UWVGGRQHSA-N 206.289 1.702 0 40 BDAB O=C(O)c1cnn(CC2CC2)c1Br 242548861 LXCXYFMMIIBVCV-UHFFFAOYSA-N 245.076 1.754 0 40 BDAB O=c1cc(O)n(C2CCCC2)c(=S)[nH]1 100433901 KKHUVYYAKIYTTL-UHFFFAOYSA-N 212.274 1.727 0 40 BDAB CCCn1nccc1CNCc1cccn1C 256051693 KEIARYINDAMAKP-UHFFFAOYSA-N 232.331 1.921 0 40 BDAB O=Cc1cn(CCc2ccccc2)nn1 85272075 AZUSTZPGHFIZOP-UHFFFAOYSA-N 201.229 1.333 0 40 BDAB CC(C)Cn1cc(CNCCN(C)C)cn1 256053147 QFNSCANVVGQOOZ-UHFFFAOYSA-N 224.352 1.190 0 40 BDAB CN1CC(=O)N(c2nc3c(s2)CCC3)C1=O 552750293 PKAIJWAOPKNWGO-UHFFFAOYSA-N 237.284 1.030 0 40 BDAB CC(=O)OCC(=O)c1ccccc1N(C)C 382696825 LCEGLTDNZCQVQF-UHFFFAOYSA-N 221.256 1.498 0 40 BDAB Oc1nnnn1-c1ccc2ccccc2c1 584884013 WLMUQJYPVNYWRN-UHFFFAOYSA-N 212.212 1.521 0 40 BDAB CC(C)=CCN1CCN(c2ncccn2)CC1 66863113 BVYAUGVKWAYCEM-UHFFFAOYSA-N 232.331 1.565 0 40 BDAB C[C@@H](Oc1ccccc1F)C(=O)NC1CC1 70236191 XAGYSHAOXMRTDZ-MRVPVSSYSA-N 223.247 1.872 0 40 BDAB COCCN(Cc1ccccc1)C(=O)[C@H](C)N 37798200 DKAJVLWWZPIYNX-NSHDSACASA-N 236.315 1.009 0 40 BDAB COCC(=O)N[C@@H](C)Cc1cccs1 38935394 ZQXVOVBIRHLRBY-QMMMGPOBSA-N 213.302 1.442 0 40 BDAB Cc1ccc(CN2CCO[C@H](CC(=O)O)C2)o1 91295833 MULBAYDMCLVJKL-LLVKDONJSA-N 239.271 1.264 0 40 BDAB CC(C)(C)OC(=O)N1CCCC(=O)[C@H]1C(=O)O 95627095 RERAMBISZFMIDW-QMMMGPOBSA-N 243.259 1.040 0 40 BDAB C[C@H](NCCCN1CCCC1=O)[C@H]1CCCO1 195560590 GJIFTDWKYVQYLM-NWDGAFQWSA-N 240.347 1.156 0 40 BDAB CC(=O)N1CC[C@H](Nc2ccccc2)C1 89930466 CIOSNBXJYDRLBX-LBPRGKRZSA-N 204.273 1.719 0 40 BDAB CCCC(=O)N1c2ccccc2C[C@@H]1C(N)=O 8737170 HBFZKRBSLSMJAD-LLVKDONJSA-N 232.283 1.230 0 40 BDAB CSc1ncc2cc(C(=O)O)[nH]c2n1 238391867 LSIDAHVCDSZCPT-UHFFFAOYSA-N 209.230 1.378 0 40 BDAB Cc1cc(C)nc(O[C@@H]2CCSC2)n1 585650878 GXSNSANMWZNDOZ-SECBINFHSA-N 210.302 1.978 0 40 BDAB C[C@H](C(=O)O)c1ccc2n[nH]c(C(=O)O)c2c1 34371257 IGWARWVTLONLGM-YFKPBYRVSA-N 234.211 1.449 0 40 BDAB CC(=O)CC(=O)Nc1ccc(C2=NCCO2)cc1 5382998 FAHGFEDQAASJPB-UHFFFAOYSA-N 246.266 1.381 0 40 BDAB NCCn1nc(C(F)(F)F)cc1C1CC1 12351524 QZDXYUNJNAFZPH-UHFFFAOYSA-N 219.210 1.738 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N[C@@H](C)c1ccccc1 12920375 GHCYZHDEIPZCAN-UWVGGRQHSA-N 234.299 1.388 0 40 BDAB c1ccc([C@H]2N=N[C@]3(NN2)c2cccnc23)nc1 19170491 JIOMCZIZFLEVFF-VXGBXAGGSA-N 238.254 1.250 0 40 BDAB COCC(=O)N1CCC[C@H](c2ccc(C)cn2)C1 19695496 NNXBQTSPVGQVTQ-LBPRGKRZSA-N 248.326 1.742 0 40 BDAB C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N 202899495 ZSIMEKCEGXWPDZ-JQWIXIFHSA-N 234.299 1.602 0 40 BDAB O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@H]1CCCCN1C3 5382580 JYIJIIVLEOETIQ-SYQHCUMBSA-N 248.370 1.872 0 40 BDAB biogenic C[C@@H](C(N)=O)N(C)Cc1ccccc1F 7358604 ULPQJXHCBFMXMK-QMMMGPOBSA-N 210.252 1.131 0 40 BDAB CN(CCc1ccccn1)Cc1csnn1 120780504 NRMIYJVHFDFHQU-UHFFFAOYSA-N 234.328 1.608 0 40 BDAB C[C@@H](Oc1ccccc1)C(=O)N1CCC1 12978774 SXRKMOLTJLJFMZ-SNVBAGLBSA-N 205.257 1.686 0 40 BDAB O=C1c2ccncc2C(=O)N1c1ccccc1 988156 HMMCRPVYTNVEIX-UHFFFAOYSA-N 224.219 1.882 0 40 BDAB C[C@@H](OCC(F)(F)F)C(=O)NCC1CC1 40093898 ZXJZSHXQEXTSRZ-ZCFIWIBFSA-N 225.210 1.480 0 40 BDAB O=C(NCc1cc[nH]n1)Nc1cccnc1 40554042 WATMHNCPARLLBI-UHFFFAOYSA-N 217.232 1.126 0 40 BDAB COC(=O)COc1cc(C)ccc1C(C)=O 20759770 XRTMUPBYYCLLLX-UHFFFAOYSA-N 222.240 1.749 0 40 BDAB COC(=O)c1cc(-c2ccc(O)c(OC)c2)no1 376583 MYBZVEBFTLGWLO-UHFFFAOYSA-N 249.222 1.842 0 40 BDAB CNC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 32841516 DKJGNPJVSMSUBN-VIFPVBQESA-N 211.648 1.390 0 40 BDAB Cc1n[nH]c(C)c1NC(=O)Cc1cccnc1 54291536 HIDGMMSDGGEELW-UHFFFAOYSA-N 230.271 1.603 0 40 BDAB O=C(Nc1nnc(C2CC2)s1)C1CC1 84582 XPKKZWXWMJHEIZ-UHFFFAOYSA-N 209.274 1.764 0 40 BDAB CC(=O)CSc1ccc(C(=O)O)cn1 481446 LRBIKSYRCFHKBN-UHFFFAOYSA-N 211.242 1.461 0 40 BDAB O=C(Nc1nncs1)[C@H]1COc2ccccc21 78680493 GCLZPRZTLHVDRN-QMMMGPOBSA-N 247.279 1.653 0 40 BDAB COC[C@@](C)(CCO)NCc1c(C)noc1C 79920634 HYJNTMSHBQURFP-GFCCVEGCSA-N 242.319 1.169 0 40 BDAB CCNC(=O)OCc1cn(-c2ccccc2)nn1 1391282 URWCUMSLIJFHBH-UHFFFAOYSA-N 246.270 1.513 0 40 BDAB CCS(=O)(=O)Nc1ccc(NC(C)=O)cc1 6471309 UYVCUSTVPCVPNW-UHFFFAOYSA-N 242.300 1.407 0 40 BDAB Cc1cccc(C(=O)N2CCCC[C@@H]2CN)n1 44540949 ICHALZVGTDMSSP-LLVKDONJSA-N 233.315 1.343 0 40 BDAB Cc1cc(=O)n2nc(Br)sc2n1 12505365 AIPJVKHLEHRDNF-UHFFFAOYSA-N 246.089 1.222 0 40 BDAB O=C(c1cc(F)ccc1F)N1CCOCC1 28210769 ZCMQMLVYTMDCQL-UHFFFAOYSA-N 227.210 1.437 0 40 BDAB CCc1cc(C(=O)N2CCC(C)CC2)[nH]n1 28833240 NHAYVWREBXIYGD-UHFFFAOYSA-N 221.304 1.844 0 40 BDAB O=C(NC1CC1)[C@@H]1Cc2ccccc2S1 11406298 KJGYINOUNUICLR-NSHDSACASA-N 219.309 1.982 0 40 BDAB CCN(CC)C(=O)[C@H](C)Oc1cccc(N)c1 20388221 PHPNTBAUESSMFV-JTQLQIEISA-N 236.315 1.905 0 40 BDAB Cc1cc(C)nc(S[C@@H]2CCNC2)n1 51784271 GOMYRDMIZKCSMG-SECBINFHSA-N 209.318 1.547 0 40 BDAB Cc1ccc(CNC(=O)c2cn[nH]c2N)cc1 36939759 WPGBWPAWGPFJTH-UHFFFAOYSA-N 230.271 1.230 0 40 BDAB in-vitro CCOCCNCc1ccc(C(=O)OC)o1 37269357 UHFDJSLTBWSVSY-UHFFFAOYSA-N 227.260 1.192 0 40 BDAB in-vitro COCC(=O)NC[C@@H](C1CCCCC1)N(C)C 46949310 BAEFPXVJECGWCR-LBPRGKRZSA-N 242.363 1.260 0 40 BDAB Oc1ccccc1Nc1ncnc2[nH]cnc12 101633965 ODPPKOUYJISVQX-UHFFFAOYSA-N 227.227 1.802 0 40 BDAB C[C@H]1C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 115841838 WZZGWPOKJCVJGU-YUMQZZPRSA-N 229.276 1.717 0 40 BDAB O=C(NCCCc1ccccc1)[C@H]1CCCO1 6338993 KPOCQPICOFBTSZ-CYBMUJFWSA-N 233.311 1.914 0 40 BDAB NC(=O)CN1CCC(C(=O)c2ccccc2)CC1 14320032 LXXVXCYXLZEGNO-UHFFFAOYSA-N 246.310 1.067 0 40 BDAB COC(=O)C[C@H](N)c1ccc(OC)cc1OC 19784036 CRKWPUWWNLOVGH-JTQLQIEISA-N 239.271 1.267 0 40 BDAB in-vitro CC(=O)N(C)CC(=O)Nc1ccc(Cl)cc1 8292939 ACTMZKGYYCZLLY-UHFFFAOYSA-N 240.690 1.757 0 40 BDAB C[C@@H](N)c1ccc(N2CCCS2(=O)=O)cc1 19420893 ZYDYTIIIADYIDK-SECBINFHSA-N 240.328 1.246 0 40 BDAB CCc1ccccc1CNC(=O)C1(C(=O)O)CC1 84207225 CGDRVPQTVNABCZ-UHFFFAOYSA-N 247.294 1.730 0 40 BDAB C[C@H](OC(=O)C1=CCCCCC1)C(N)=O 97164144 DFNKBVYVJNOOGX-QMMMGPOBSA-N 211.261 1.294 0 40 BDAB COc1cc(C(=O)NCc2ccsc2)on1 97108252 WROQYKXSQMDVFG-UHFFFAOYSA-N 238.268 1.675 0 40 BDAB Cc1noc(C)c1CN(C)C(=O)c1cc[nH]n1 95951878 FJRLSWJGRJUNTL-UHFFFAOYSA-N 234.259 1.287 0 40 BDAB CC[C@H](CO)NS(=O)(=O)c1cccc(C)c1 35610221 OUVAENQUHQAYRA-SNVBAGLBSA-N 243.328 1.044 0 40 BDAB CCNS(=O)(=O)c1c(F)cc(F)cc1F 37908989 IYLWBZKDOFHNRW-UHFFFAOYSA-N 239.218 1.402 0 40 BDAB CC(=O)Oc1cc2oc(=O)ccc2cc1C(C)=O 3848613 NHVAVFCVECZCDU-UHFFFAOYSA-N 246.218 1.921 0 40 BDAB biogenic CCOC(=O)c1cc(OC2CCCC2)n[nH]1 72209351 DNNRCYQBNCPSLF-UHFFFAOYSA-N 224.260 1.908 0 40 BDAB CCOC(=O)c1cn[nH]c1-c1ccco1 71980830 PQFMXMPZMMTWFT-UHFFFAOYSA-N 206.201 1.846 0 40 BDAB O=C(Nc1ccc(=S)[nH]n1)c1ccco1 61966016 WUKWHPKPKDWGQT-UHFFFAOYSA-N 221.241 1.984 0 40 BDAB COC(=O)[C@H]1CNc2ccc(F)cc2O1 75883455 KROUDPWXZOTQPF-SECBINFHSA-N 211.192 1.172 0 40 BDAB CNc1ccncc1I 39120793 NAGJYUCEJFOXDF-UHFFFAOYSA-N 234.040 1.728 0 40 BDAB CN1CCC[C@@H]1c1ccnc(C(=O)O)c1 72344425 XCDKTYVTOCAHHI-SNVBAGLBSA-N 206.245 1.547 0 40 BDAB O=C(Nc1ccc(Cl)cn1)c1cccc[n+]1[O-] 46085472 NWBMRHSKPRPLQB-UHFFFAOYSA-N 249.657 1.621 0 40 BDAB CC(C)[C@@H](CO)NC(=O)c1ccc(F)cc1O 182605111 BMHQZCZYWPECJR-SNVBAGLBSA-N 241.262 1.278 0 40 BDAB COc1ccc(C)cc1N(C)CC(=O)O 49814484 KGSZFUJUGWCOCR-UHFFFAOYSA-N 209.245 1.524 0 40 BDAB CC(=O)NC1CCN(c2cc(C)ccn2)CC1 196726476 CVZIEMYFGJXENX-UHFFFAOYSA-N 233.315 1.495 0 40 BDAB C[C@@H](NC(=O)[C@@H]1CCC(=O)NC1)c1ccccc1 47992387 XCBNYANBJDKLNQ-ZYHUDNBSSA-N 246.310 1.390 0 40 BDAB CS(=O)(=O)c1cc(Cl)ccc1CCCO 228964455 BVAXACVRUHOSTI-UHFFFAOYSA-N 248.731 1.668 0 40 BDAB CCCCOc1cc2ncc(CO)c(C)n2n1 225725922 MKKSWUHDNRMVMN-UHFFFAOYSA-N 235.287 1.709 0 40 BDAB CO[C@H]1CCNC[C@H]1Cc1ccccc1F 221730642 VCBFOQGKCSUXAW-YPMHNXCESA-N 223.291 1.993 0 40 BDAB CCCCn1nc(C)cc(C(=O)O)c1=O 82449966 BFHATIPWWMCLMR-UHFFFAOYSA-N 210.233 1.050 0 40 BDAB CN(Cc1ccncc1)C(=O)C1CCC1 46045594 ZWXHOSSNGHNAEZ-UHFFFAOYSA-N 204.273 1.840 0 40 BDAB C[C@@H]1COCCN1C(=O)c1cccc(F)c1 40634007 NBYYLNMQTKOREZ-SECBINFHSA-N 223.247 1.687 0 40 BDAB CCC[C@@H](Nc1nc(C)ns1)C(=O)O 83647433 OEWQWFCPAQXHOL-ZCFIWIBFSA-N 215.278 1.512 0 40 BDAB Cc1ccc(C(=O)CCNCC(=O)O)cc1 226760107 VFBTZRCGJJTVIY-UHFFFAOYSA-N 221.256 1.242 0 40 BDAB CN(C)CCCNCCC(=O)OC(C)(C)C 47218976 ZKRCBBNCPZPAKW-UHFFFAOYSA-N 230.352 1.260 0 40 BDAB O=C(NC1CC(F)(F)C1)[C@@H]1CCCCO1 336625794 ZTBVBLUEUOEGIC-QMMMGPOBSA-N 219.231 1.469 0 40 BDAB CCS(=O)(=O)C[C@@H](O)c1ccccc1C 96510022 GJFARUAWVMBMQM-LLVKDONJSA-N 228.313 1.463 0 40 BDAB COC(=O)COc1ccc(COC(C)=O)cc1 141354782 YMDMYBYBWSFMMA-UHFFFAOYSA-N 238.239 1.302 0 40 BDAB OCCOCCCC(F)(F)C(F)(F)F 90741395 ZXVYDEYLZODVSW-UHFFFAOYSA-N 222.153 1.973 0 40 BDAB CCCC(O)(CCC)CC(=O)N1CCOCC1 96461904 GHEHRGFBBFBHPK-UHFFFAOYSA-N 243.347 1.567 0 40 BDAB COCCOCCC(=O)N[C@@H]1CC=CCC1 96412271 NWKQMIKPIJPPIE-LLVKDONJSA-N 227.304 1.264 0 40 BDAB CCc1noc(-c2cccn2CCN)n1 96517057 MFINCYWOGFGIQL-UHFFFAOYSA-N 206.249 1.059 0 40 BDAB COc1cc(C(=O)N(C)CCOC(C)C)on1 96502629 FWSMNFJOMRYQAU-UHFFFAOYSA-N 242.275 1.180 0 40 BDAB CCCn1ccc(NCc2cc(C)nn2C)n1 256052304 MUJKUGCJRZIJAH-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CC(=O)N1CC[C@H](c2ccnc3nccn23)C1 257271173 MXDOBJZMNFGNHB-JTQLQIEISA-N 230.271 1.065 0 40 BDAB Cc1ccc2nc(C)c(C(=O)O)nc2c1 604941582 KZGOWXOXYCJSQB-UHFFFAOYSA-N 202.213 1.945 0 40 BDAB N[C@H](Cc1c(F)cc(F)cc1F)C(=O)O 33880210 FFQWNGIXCCSUNO-MRVPVSSYSA-N 219.162 1.058 0 40 BDAB CC(=O)OCC(=O)C#Cc1ccccc1 389334130 NJFQOBYBHCOKJY-UHFFFAOYSA-N 202.209 1.170 0 40 BDAB O=C(O[C@H]1NC[C@@]12CCC2(F)F)C(F)(F)F 675082805 LJBDMIGFXACMQE-XINAWCOVSA-N 245.147 1.437 0 40 BDAB NC1C[C@@H]2CC[C@H](C1)N2CC(F)(F)F 32627528 FVEGNLPZFSQOKN-IEESLHIDSA-N 208.227 1.503 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@@H]2C[C@@H]2C1 84310706 HABXLQPYOJUDMR-HTQZYQBOSA-N 211.261 1.442 0 40 BDAB Cn1cc(Nc2ncnc3c2CCCC3)cn1 94728001 INTORDWBVHGKTP-UHFFFAOYSA-N 229.287 1.833 0 40 BDAB OCc1cc(Br)c(O)cc1F 97437810 UCWGXBWWAQBQMF-UHFFFAOYSA-N 221.025 1.786 0 40 BDAB CN(C)C(=O)NCc1c(F)cccc1C(=O)O 98174998 VEDQSVAESVQZEP-UHFFFAOYSA-N 240.234 1.295 0 40 BDAB OC[C@@]12CCC[C@H]1CN(c1cnsn1)C2 1888844017 NVPVOOSFSKHBPA-WPRPVWTQSA-N 225.317 1.137 0 40 BDAB CCCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O 1670171 LJWUTANURKRFJU-ZETCQYMHSA-N 249.274 1.408 0 40 BDAB COc1ccc(-c2ncon2)cc1C(=O)O 1582935361 UVDFSMTUHAQUCB-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB C[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1ccco1 32739451 SWRCCBOHUVPVAX-MRVPVSSYSA-N 232.239 1.459 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1C(F)F 34445001 SPVLYYWTWMUWDD-NKWVEPMBSA-N 236.262 1.364 0 40 BDAB C[C@@H](C[C@@]1(C)OCCS1)OC(N)=O 5515626 QPRKNZBGUWWMBD-XPUUQOCRSA-N 205.279 1.340 0 40 BDAB Cc1ccc(NC(=O)C(=O)NC(C)C)c(C)c1 5184373 PFORQHXXEACPHV-UHFFFAOYSA-N 234.299 1.767 0 40 BDAB COC(=O)C(=O)Nc1ccc(Cl)cc1 5914400 DVCNIZWLRANNMP-UHFFFAOYSA-N 213.620 1.452 0 40 BDAB CC(=O)N[C@H](C(=O)N1CCC[C@H](C)C1)C(C)C 12972036 IMVNZLYCNWKKJM-JQWIXIFHSA-N 240.347 1.406 0 40 BDAB O[C@H]1CN2CC[C@@H]1[C@@H](c1ccccc1)C2 13425427 RBDNCVMVYPEQHO-UPJWGTAASA-N 203.285 1.467 0 40 BDAB Nc1nc(Oc2ccccc2)cc(=O)[nH]1 14982127 NEGQSDPVDSQERW-UHFFFAOYSA-N 203.201 1.144 0 40 BDAB CN(C)C(=O)COC(=O)c1ccc(F)cc1 2652297 FJXJQAPXHSCGKR-UHFFFAOYSA-N 225.219 1.071 0 40 BDAB Cc1cc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)no1 257216894 CWOHNXNDXRJKJA-IAZYJMLFSA-N 222.288 1.186 0 40 BDAB COc1ccc(CNC2=NCCCCN2)cc1 521396909 CQWYTSZWRSPXDA-UHFFFAOYSA-N 233.315 1.524 0 40 BDAB Cc1cc(CN(C)[C@H]2COC[C@H]2F)no1 585386149 UBKKWDMIHKDOFD-ZJUUUORDSA-N 214.240 1.152 0 40 BDAB COCC(=O)NCc1cncc(-c2ccoc2)c1 575621639 ZQXNZONCDMVOCL-UHFFFAOYSA-N 246.266 1.604 0 40 BDAB NC[C@@H]1CCN(C(=O)Cc2ccccc2)C1 50246151 QODHPVUEPSNBEA-LBPRGKRZSA-N 218.300 1.036 0 40 BDAB in-vitro Oc1ccccc1C1=NO[C@](O)(C(F)(F)F)C1 61009 ARIYIZUTUBXKHZ-VIFPVBQESA-N 247.172 1.768 0 40 BDAB COc1cc(CNC(=O)C(C)(C)C)ccn1 40490013 UKXBKNKCXJNAFB-UHFFFAOYSA-N 222.288 1.753 0 40 BDAB CCCNC(=O)Nc1cc(C(=O)NC)ccc1C 40527011 CNAHJSOAYPNFPV-UHFFFAOYSA-N 249.314 1.886 0 40 BDAB COC(=O)[C@H]1CCC(c2ccccc2)=N1 114441 NAXNNWHGOJPWKA-LLVKDONJSA-N 203.241 1.811 0 40 BDAB in-vitro C[C@@H]1C(c2ccccc2)=[N+]([O-])C(C)(C)N1O 201551 YEAXBZFAJJXKTD-SECBINFHSA-N 220.272 1.815 0 40 BDAB O[C@@H]1CCCN(Cc2nnc(-c3ccco3)o2)C1 20941373 JZMSQMCYXCRDKK-SECBINFHSA-N 249.270 1.286 0 40 BDAB Cc1nc2cccc(C)n2c(=O)c1Cl 3029426 CAMDPFYIYQWBHS-UHFFFAOYSA-N 208.648 1.965 0 40 BDAB C[C@@H](Nc1ccc(Cl)cc1)S(=O)(=O)O 1559041 MEKTURKYOOGOFT-LURJTMIESA-N 235.692 1.986 0 40 BDAB CCCCCCC(=O)OC[C@@H](O)COC 1628044 LXTTUSOSPKPSAG-JTQLQIEISA-N 218.293 1.507 0 40 BDAB CCOC(=O)C(=O)Nc1ccc(F)c(Cl)c1 2774002 GBWFFCTYEWVGBM-UHFFFAOYSA-N 245.637 1.981 0 40 BDAB COc1ccc(C(=O)NCCCC(=O)O)cc1 2026807 DZTVZKSCFQIBMV-UHFFFAOYSA-N 237.255 1.290 0 40 BDAB c1nc(N2CC2)c2cnn([C@@H]3CCCCO3)c2n1 2045429 WOWVNYFKIVFUJC-JTQLQIEISA-N 245.286 1.345 0 40 BDAB in-vitro O=C(O)/C=C/S(=O)(=O)c1ccccc1 1492967 BJFWNTBQQWFCIK-VOTSOKGWSA-N 212.226 1.059 0 40 BDAB CON(C)C(=O)c1ccc(NC(=O)C2CC2)cc1 25588700 QSAKEVCNBLHJNQ-UHFFFAOYSA-N 248.282 1.669 0 40 BDAB CC[C@@H](NC(=O)c1ccc(C)s1)C(=O)O 35096098 ZLNPYDKTDMGDOY-SSDOTTSWSA-N 227.285 1.650 0 40 BDAB COc1cc(C)nc(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 107362247 DFEMZOSFNRTBQH-OPRDCNLKSA-N 235.287 1.525 0 40 BDAB Cc1cc(-c2ccccc2)n(C(=N)N)n1 6189178 ASKLWRJQWICPMF-UHFFFAOYSA-N 200.245 1.600 0 40 BDAB CNC(=O)Cn1c(CSC)nc2ccccc21 57792529 FMTUCMUHLVAREW-UHFFFAOYSA-N 249.339 1.645 0 40 BDAB C[C@@H](O)c1ccccc1N1CCN(C)CC1 35650418 JTKYBOZDZPRTSB-LLVKDONJSA-N 220.316 1.492 0 40 BDAB in-vitro Nc1nc(-c2c[nH]c(C(=O)O)c2)cs1 12505543 BBQCPOHKJHYDFG-UHFFFAOYSA-N 209.230 1.419 0 40 BDAB in-vitro COc1ccc(-n2nc(C)cc2O)cc1 100431210 PRZFKFLPHSPCSM-UHFFFAOYSA-N 204.229 1.895 0 40 BDAB CC(C)N(C)CCNC(=O)c1ccco1 58356606 CHKCYGIROZJZJE-UHFFFAOYSA-N 210.277 1.350 0 40 BDAB O=C(NCC1(c2ccccc2)CC1)c1cc[nH]n1 47991211 ZKSLXYKCFNFZDI-UHFFFAOYSA-N 241.294 1.871 0 40 BDAB CCc1nc2cc(NC(=O)[C@H](C)N)ccc2o1 37770431 MYAUZRYHPVIMTP-ZETCQYMHSA-N 233.271 1.676 0 40 BDAB Cc1ccccc1C(=O)N[C@@H](C(=O)O)C(C)C 3278198 DGRVECXJCRCMGT-LLVKDONJSA-N 235.283 1.834 0 40 BDAB in-vitro Cc1csc(S[C@H]2CCNC2)n1 51784007 NRXSDJAADNHNSB-ZETCQYMHSA-N 200.332 1.906 0 40 BDAB C[C@H](NC(=O)Nc1ccncc1)c1nncn1C 46963620 HOUYYRZXDKCCQY-QMMMGPOBSA-N 246.274 1.093 0 40 BDAB Cn1cc(CNC(=O)C2CCCC2)cn1 27929237 XUQPXYHZKNWDOO-UHFFFAOYSA-N 207.277 1.227 0 40 BDAB Nc1ccc2c(c1)=N[C@H](c1ccc(F)cc1)N=2 103533525 SEKTTXGBMJHPGL-CYBMUJFWSA-N 227.242 1.360 0 40 BDAB O=C(CN1C(=O)[C@H]2C[C@@H]2C1=O)c1ccc(F)cc1 100935792 WGRUVHUXBRUGFD-UWVGGRQHSA-N 247.225 1.013 0 40 BDAB Cc1nc2cc(NC(=O)[C@H]3CCNC3)ccc2[nH]1 62114010 KJDHOGVMLQRYFL-VIFPVBQESA-N 244.298 1.419 0 40 BDAB Cc1ccccc1N[C@H]1C=CS(=O)(=O)C1 3865846 PNWNKJDFBJGZKX-JTQLQIEISA-N 223.297 1.718 0 40 BDAB CC(C)NC(=O)c1nn(C)c2ccccc12 4113904 KQXPXBSGDFMCNL-UHFFFAOYSA-N 217.272 1.712 0 40 BDAB C[C@@H](N)C(=O)Nc1ccc(F)c(Cl)c1 4312878 CETNTEZEBPXYSU-RXMQYKEDSA-N 216.643 1.765 0 40 BDAB NCc1nc(COc2ccccc2Cl)no1 19786195 VCDXIOMASLFFLN-UHFFFAOYSA-N 239.662 1.761 0 40 BDAB COc1cc(OC)cc(C(=O)N(C)C)c1 5508895 PGYAKHARUNZTEB-UHFFFAOYSA-N 209.245 1.406 0 40 BDAB Cc1cccnc1NC(=O)[C@@H]1CCCNC1 19814063 ZKSOLNKGNCPIGL-SNVBAGLBSA-N 219.288 1.328 0 40 BDAB in-vitro CCN(CCO)c1ccc(C=O)c(O)c1 113026384 IZTUMTUNOOYWQB-UHFFFAOYSA-N 209.245 1.023 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccco2)[C@H]1CN 69726428 PHJWMOISXVOMAE-UWVGGRQHSA-N 222.288 1.479 0 40 BDAB CN(Cc1ccccn1)Cc1csnn1 97113797 PVOOTMQFHRRGRA-UHFFFAOYSA-N 220.301 1.565 0 40 BDAB CCC(=O)Nc1nc2c(s1)COCC2 75442912 BNOABFVSOWBPLZ-UHFFFAOYSA-N 212.274 1.564 0 40 BDAB CCCCC(=O)Nc1ccc(-n2cnnn2)cc1 21789155 PKSSJEYQWCAAOJ-UHFFFAOYSA-N 245.286 1.791 0 40 BDAB CC(C)(C)OC(=O)C12CCC(CO)(C1)C2 306145286 ALOQTJKWMAALKC-UHFFFAOYSA-N 212.289 1.881 0 40 BDAB COC[C@H]1CCCN1C(=O)c1ccccc1OC 39227 CECTWDBFDAJIEO-LLVKDONJSA-N 249.310 1.946 0 40 BDAB biogenic Cn1nc(C(F)(F)F)cc1-c1nnc(N)s1 408717625 LCNBYFFUKJNCRW-UHFFFAOYSA-N 249.221 1.540 0 40 BDAB CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O 37990964 FCTPLAZWXGEGKO-SCSAIBSYSA-N 227.182 1.164 0 40 BDAB C[C@@H](N)CONC(=O)c1cc2ccccc2n1C 1522046142 SIWFAJHRBMBJBK-SECBINFHSA-N 247.298 1.187 0 40 BDAB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@H]1N 218545801 VKDAXLOTUGJBND-AXFHLTTASA-N 243.303 1.054 0 40 BDAB Cc1cc(Cl)nc(N2CCCC[C@@H]2CO)n1 72203232 VUHXBARVEAIBEW-SECBINFHSA-N 241.722 1.790 0 40 BDAB COC(=O)c1c(N)sc2c1CN(C)CC2 35170822 GDJDPTJZOFVWLJ-UHFFFAOYSA-N 226.301 1.105 0 40 BDAB NCCN(C[C@H]1COc2ccccc2O1)C1CC1 79421421 GAHSVNYWKDWWNJ-LBPRGKRZSA-N 248.326 1.250 0 40 BDAB CN[C@H](C(N)=O)c1ccccc1C(F)(F)F 37869971 GRGDJLLKWJRZGA-QMMMGPOBSA-N 232.205 1.451 0 40 BDAB COCn1cc(Br)nc1C=O 34217445 RRDIHQCRSKFZHW-UHFFFAOYSA-N 219.038 1.062 0 40 BDAB COC(=O)N1CCc2ccccc2[C@H]1C(=O)O 34157180 KZFWIMQCWWZZAQ-JTQLQIEISA-N 235.239 1.437 0 40 BDAB CCC(=O)N1CCC[C@H](Cc2cnccn2)C1 72361316 BHIWLIUPIUXVNN-LLVKDONJSA-N 233.315 1.668 0 40 BDAB CN1CCN(c2ncccc2[C@H]2CCCN2)CC1 72216565 WBKGAXLFHIQAHS-CYBMUJFWSA-N 246.358 1.258 0 40 BDAB Cn1c2c(c(=O)c3cc(Cl)ccc31)CNCC2 72221276 GDDJTJRACPCIMH-UHFFFAOYSA-N 248.713 1.838 0 40 BDAB CCOC(=O)[C@@H](N)Cc1c[nH]c2ccc(C)cc12 44356386 SOMAQFYYTFKAHV-LBPRGKRZSA-N 246.310 1.909 0 40 BDAB Cc1ccc(N)c(NCCCC(=O)O)c1 223771975 VNHUCCUWNMOCSF-UHFFFAOYSA-N 208.261 1.854 0 40 BDAB Cc1c([C@H](C)NC(=O)[C@@H]2C[C@@H]2C)cnn1C 47491440 IUMOGDFZVXYZHO-OYNCUSHFSA-N 221.304 1.562 0 40 BDAB CS[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 40523167 KTZBCJMDJLAIPY-HRDYMLBCSA-N 217.334 1.374 0 40 BDAB O=C1c2ccccc2CN1[C@H]1CCCNC1 84232592 ZYCVDGADEULRSM-NSHDSACASA-N 216.284 1.394 0 40 BDAB CN(CC1CCOCC1)[C@@H]1CCCNC1 42783286 TYBSOQUCVOCLPN-GFCCVEGCSA-N 212.337 1.097 0 40 BDAB CNC(=O)CN1CCC[C@@H](C(F)(F)F)C1 194274326 REQYDTMRYOHNFL-SSDOTTSWSA-N 224.226 1.007 0 40 BDAB CC(C)(C)OC(=O)[C@H]1C[C@@H]2CC(=O)[C@H]1C2 85386099 JKPPLSZNFJJAHB-VGMNWLOBSA-N 210.273 1.943 0 40 BDAB NC(=O)c1ncc(Br)s1 95093320 XUMYOPBPBIOHLH-UHFFFAOYSA-N 207.052 1.005 0 40 BDAB CCOP(=O)(Cn1ccc(N)n1)OCC 147356152 BFOAAQURVFNNTD-UHFFFAOYSA-N 233.208 1.689 0 40 BDAB CCOC(=O)C(F)(F)C1(O)CCCCC1 34569661 FCGLYDCQOXRXKY-UHFFFAOYSA-N 222.231 1.880 0 40 BDAB in-vitro COCCOc1ccc(C=O)cc1C#N 234683713 IBQGNIZDLHTPRW-UHFFFAOYSA-N 205.213 1.396 0 40 BDAB Cc1ccc(NC(=S)C(N)=O)cc1C 98175484 KPBFCKALGXWYHD-UHFFFAOYSA-N 208.286 1.528 0 40 BDAB CCc1ncc(N)cc1Br 96135071 FAMMABOUAGYJGT-UHFFFAOYSA-N 201.067 1.989 0 40 BDAB CO[C@@H](C(=O)N[C@H]1CCC[C@H]1OC)C1CC1 252506666 WCFMWTROHXGAAP-HBNTYKKESA-N 227.304 1.095 0 40 BDAB Nc1ncccc1[S@@](=O)C(F)(F)F 242648973 RNSWBWKMTVYWBK-CYBMUJFWSA-N 210.180 1.291 0 40 BDAB CCc1noc([C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)n1 253475973 CKDCCHBCDJEXHE-ZRUAGYDASA-N 234.255 1.622 0 40 BDAB COC(=O)c1c(N)cc(OC)cc1OC 21994753 AXIFIORAYHVIGR-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB in-vitro Cn1nc(C(=O)O)c2cnc(Cl)cc21 606301749 ZYUHUFPQKNSMFK-UHFFFAOYSA-N 211.608 1.320 0 40 BDAB CCOC(=O)CCCc1cncc(C=O)c1O 263619402 YOAKOVGWEPPDPF-UHFFFAOYSA-N 237.255 1.486 0 40 BDAB NC(=S)N1CCN(Cc2ccccc2)CC1 20247203 ZBNQVYYPSOUTOC-UHFFFAOYSA-N 235.356 1.048 0 40 BDAB Cc1ccsc1C(=O)N[C@H]1CCNC1 52093006 FSOGTDWPBYPVHI-QMMMGPOBSA-N 210.302 1.148 0 40 BDAB Cc1nccc(NCC2(n3cccn3)CC2)n1 1354279265 FRTBRJZIQWDCBX-UHFFFAOYSA-N 229.287 1.583 0 40 BDAB COC[C@@H]1CCN1C(=O)c1cncc(F)c1 294429938 SIQGRXSQBCYAOZ-JTQLQIEISA-N 224.235 1.082 0 40 BDAB COCc1nnc2n1CCN(C1CCC1)[C@@H]2C 585096758 CHHKTUAPDDCYMU-SECBINFHSA-N 236.319 1.354 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@H](F)CN2)C1 953062894 IYRVVPQYFUNAIH-QMMMGPOBSA-N 230.283 1.307 0 40 BDAB Cc1cc(CO)cnc1Br 72221908 GFQSVIQMKNEXHC-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB in-vitro Cc1cccc2cnn([C@H](C)CO)c(=O)c12 899353277 MFFAOXSCFDUXOA-SECBINFHSA-N 218.256 1.258 0 40 BDAB COC(=O)CCNC(=O)CCC1CCCC1 40412860 KNYFHVFDHYMYER-UHFFFAOYSA-N 227.304 1.636 0 40 BDAB Cc1nc2cc(C[C@@H](N)C(=O)O)ccc2o1 82365834 PCPRBSRVFHECME-MRVPVSSYSA-N 220.228 1.091 0 40 BDAB CCOC(=O)c1c(N)n[nH]c1C(F)(F)F 167688385 FEGMGWHHXKCSPN-UHFFFAOYSA-N 223.154 1.187 0 40 BDAB CCCc1nc(Cn2cc(F)ccc2=O)no1 190753734 WSUIBJKCHPLJJP-UHFFFAOYSA-N 237.234 1.371 0 40 BDAB O=C(c1cnccn1)N1CC[C@H](OCC2CC2)C1 409421633 RTYOKCDGETVCEI-NSHDSACASA-N 247.298 1.118 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1COC[C@@H](C(=O)O)C1 258148054 ZUXNWTSXNXSGIT-JGVFFNPUSA-N 245.275 1.001 0 40 BDAB COc1ccccc1N1[C@@H](C)CNC[C@H]1C 11632704 PMERMTHNCBOXDU-PHIMTYICSA-N 220.316 1.882 0 40 BDAB Cc1cc(NC(=O)COc2ccccc2)n(C)n1 11694275 KQONPPFVSHVTND-UHFFFAOYSA-N 245.282 1.746 0 40 BDAB NC(=O)c1ccc(Nc2cccc(N)c2)nc1 19504112 OVDOWVNHSLMXDV-UHFFFAOYSA-N 228.255 1.506 0 40 BDAB CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O 128233 WAJHNNVGLZYPIO-JTQLQIEISA-N 243.209 1.097 0 40 BDAB O=C(C1CC1)N1CCC[C@H](Oc2ccncn2)C1 575604991 JUROYJFZRUDVAF-NSHDSACASA-N 247.298 1.256 0 40 BDAB Cc1ccccc1OCC(=O)N1CCC1 12973879 SJAFWBQNSIVCRZ-UHFFFAOYSA-N 205.257 1.606 0 40 BDAB CCn1cc(CNC(=O)c2ccccc2)cn1 32610939 XNDRELCITGBKIC-UHFFFAOYSA-N 229.283 1.833 0 40 BDAB FC1(F)CC[C@H](CN2CCO[C@@H]3CNC[C@@H]32)C1 631828712 WPEJVFFSZRPBFG-GARJFASQSA-N 246.301 1.094 0 40 BDAB CC(C)N1CCN(Cc2ccns2)CC1=O 638966987 CTIVSYXXPCUPNF-UHFFFAOYSA-N 239.344 1.196 0 40 BDAB Cc1nccc(OC[C@H]2CCCN2C)n1 585652791 WQUBUWINRGMFEG-SNVBAGLBSA-N 207.277 1.258 0 40 BDAB CCN(CC)C(=O)NC(=O)c1ccccc1 387782 XLMOMZFNQYZDGE-UHFFFAOYSA-N 220.272 1.878 0 40 BDAB Cc1cnc(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)cn1 102728517 RGODLMKSLAVAIZ-UWVGGRQHSA-N 231.299 1.513 0 40 BDAB CCn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 148748 XEDLXQLEIVGXBL-SSDOTTSWSA-N 249.339 1.998 0 40 BDAB O=S1(=O)CCN2C(=N1)Sc1ccccc12 239644 XGITVRKZEXZQGG-UHFFFAOYSA-N 240.309 1.298 0 40 BDAB Cc1nnc([C@H](C)N2CCn3ccnc3C2)o1 97201137 GCSHMRUTNNWQOC-QMMMGPOBSA-N 233.275 1.151 0 40 BDAB COc1ccc(Cl)cc1-n1cnnn1 411477 IDRITXBRDVUIEC-UHFFFAOYSA-N 210.624 1.324 0 40 BDAB O=C(O)CN1C(=O)c2ccc(Cl)cc2C1=O 3188576 XEMGKIOYAKXENP-UHFFFAOYSA-N 239.614 1.021 0 40 BDAB C[C@@]1(CCOCc2ccccc2)NC(=O)NC1=O 1564549 HTCZFYMCCQZEIX-ZDUSSCGKSA-N 248.282 1.191 0 40 BDAB in-vitro N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)O 2526313 UQWNNUPJBDWRHC-UWVGGRQHSA-N 215.293 1.120 0 40 BDAB in-vitro CCn1nccc1C(=O)n1cc(C)cn1 2781557 WBONXNMTODZILK-UHFFFAOYSA-N 204.233 1.096 0 40 BDAB C[n+]1ccccc1[C@H](O)Cc1ccncc1 4934565 DNNWJRSKKYUWBA-CYBMUJFWSA-N 215.276 1.182 0 40 BDAB C=Cn1nnc(NC(=O)c2ccc(OC)cc2)n1 10119555 ZOVNSQLBMJQUFC-UHFFFAOYSA-N 245.242 1.035 0 40 BDAB CN[C@H]1CCCC[C@H]1N(C)C1CCN(C)CC1 43815242 SQXROZHTTFVFOL-UONOGXRCSA-N 239.407 1.543 0 40 BDAB in-vitro c1ccc(CSc2nc3ncccn3n2)nc1 10078486 FBSPRVNVQALASM-UHFFFAOYSA-N 243.295 1.812 0 40 BDAB O=C1O/C(=C\Nc2ncn[nH]2)c2ccccc21 100438664 AQRNUFWCWVJJKZ-UITAMQMPSA-N 228.211 1.386 0 40 BDAB COC(=O)c1cc(N)cc(OC)c1OC 57339918 FZBBMKGFAGCKQL-UHFFFAOYSA-N 211.217 1.073 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)cc1 59442569 KHPCEUGWWDWHKM-ONGXEEELSA-N 210.204 1.613 0 40 BDAB c1ccc(-n2cc(CN3CCNCC3)cn2)cc1 36923956 GNDJJPTVKCWBQM-UHFFFAOYSA-N 242.326 1.278 0 40 BDAB in-vitro Cc1cccc(OCC2CCNCC2)n1 51869915 HUARMQNULSLANA-UHFFFAOYSA-N 206.289 1.768 0 40 BDAB CCCNC(=O)NCCCN1CCC[C@@H](C)C1 60938376 CPDMOTOLGCJSQC-GFCCVEGCSA-N 241.379 1.818 0 40 BDAB CC(=O)Oc1ccccc1N(C(C)=O)C(C)=O 59487812 INCLGOAOHGUFLN-UHFFFAOYSA-N 235.239 1.511 0 40 BDAB COCCNc1nc(C)c(C(C)=O)s1 3324844 XDFWDVTYLDNKMS-UHFFFAOYSA-N 214.290 1.712 0 40 BDAB COC(=O)/C=C(/C)NC(=O)c1ccccc1 101642084 LMECEBKCQYUAPW-HJWRWDBZSA-N 219.240 1.493 0 40 BDAB Nc1cccc(OC(F)(F)F)c1C(=O)O 20357731 GPGNUJGCHLXOIW-UHFFFAOYSA-N 221.134 1.866 0 40 BDAB Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)n(C)n1 48870523 VYDBZMKFJKSXDT-UHFFFAOYSA-N 248.290 1.712 0 40 BDAB O=C(O)Cn1cc(NC(=O)C2CCCC2)cn1 19686568 BWPLQDUKXAUMRH-UHFFFAOYSA-N 237.259 1.096 0 40 BDAB CCOc1ccc(-c2n[nH]c(=S)n2N)cc1 4205503 XYCKNRBDYPLFBQ-UHFFFAOYSA-N 236.300 1.720 0 40 BDAB O[C@@H](CN1CCNCC1)c1ccccc1Cl 19785171 GINZIWLUUHLAHY-LBPRGKRZSA-N 240.734 1.279 0 40 BDAB COc1ccc([C@H]2CNC(=O)C2)cc1OC 13826486 JNRKFSJWVCILHE-SECBINFHSA-N 221.256 1.307 0 40 BDAB CNC(=O)N1CC[C@@H](Nc2ccccc2)C1 65575484 CWWYIAMIIBYYPK-LLVKDONJSA-N 219.288 1.512 0 40 BDAB C[C@@H]1CC(=O)N(c2ccccc2)C(=O)N1 5919774 HDAHEYLQMRSNOP-MRVPVSSYSA-N 204.229 1.521 0 40 BDAB in-vitro CCOc1cccc(CN2C(=O)CCC2=O)n1 96501831 VKKXXRFPCLANJU-UHFFFAOYSA-N 234.255 1.129 0 40 BDAB C/C=C/C=C/C(=O)N1C[C@H]2CCCN2C[C@@H]1C 71904566 VOZHTLGDLGETLF-UPGXWVPFSA-N 234.343 1.814 0 40 BDAB Clc1ccc2c(c1)[C@]1(COCCN1)CO2 306145406 DPTABJNENADCAF-NSHDSACASA-N 225.675 1.548 0 40 BDAB CCC1CCN(C(=O)C2CCN(C)CC2)CC1 81276041 DIJPPYQLUPCWQN-UHFFFAOYSA-N 238.375 1.977 0 40 BDAB CCCC(=O)NCCc1cn2c(n1)CCCC2 69452306 QILMARWOIXQUDF-UHFFFAOYSA-N 235.331 1.678 0 40 BDAB COc1ccc(CNC2CC2)cc1OC 8493704 ORZRHMRDNOCKDU-UHFFFAOYSA-N 207.273 1.956 0 40 BDAB Cc1ccccc1CN1CCO[C@@H](CN(C)C)C1 69840649 MPGCLBFVJYGJLP-HNNXBMFYSA-N 248.370 1.757 0 40 BDAB COc1cc(OC)c(NC(=O)CN)cc1Cl 19423915 WQIKJWXBAUJAPU-UHFFFAOYSA-N 244.678 1.254 0 40 BDAB CC(=O)N1CCC(c2nccnc2Cl)CC1 72343896 MYISSUVLGOLELT-UHFFFAOYSA-N 239.706 1.856 0 40 BDAB CN1CCC[C@@]1(CCCc1ccncc1)C(=O)O 72343793 RFIXBJZNDINKSB-AWEZNQCLSA-N 248.326 1.953 0 40 BDAB CCCCNC(=O)N(CCCCO)C1CC1 75093356 TVXBTUWEXWFXLM-UHFFFAOYSA-N 228.336 1.733 0 40 BDAB CN(C)C[C@H]1CN(CC2CCCC2)CCO1 75133136 MUHVJCIWALFETQ-ZDUSSCGKSA-N 226.364 1.439 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)C[C@H]1CCNC1 89717639 YFVZXACWWSBRNT-VXGBXAGGSA-N 244.338 1.964 0 40 BDAB C[C@@H](Cn1ccc(C(F)F)n1)C(=O)O 408716566 OIVSIVQKTCMXMT-YFKPBYRVSA-N 204.176 1.541 0 40 BDAB O=C(Nc1cn[nH]c1)Nc1ccncc1F 124834587 PGTHCWAJKJZRKQ-UHFFFAOYSA-N 221.195 1.588 0 40 BDAB NC[C@H](O)COc1ccc(C(F)(F)F)cc1 34973281 WBNXYSMSAOEZIF-QMMMGPOBSA-N 235.205 1.404 0 40 BDAB NC[C@H](N)c1ccc(Br)cc1 35677139 SICBHEQTGNGHHL-QMMMGPOBSA-N 215.094 1.408 0 40 BDAB CC(C)[C@@H](N)C(=O)N(C)C1CCCCC1 35220404 CFRNBNUWGNIDCI-LLVKDONJSA-N 212.337 1.761 0 40 BDAB O=C(O)C(F)(F)c1cc2c(o1)CCNC2 218704971 ITSCQPSRXLSLAB-UHFFFAOYSA-N 217.171 1.102 0 40 BDAB Cc1cc(C(=O)O)c(C)n1-c1cnn(C)c1 35737340 DAQYLOPDNGEWKW-UHFFFAOYSA-N 219.244 1.526 0 40 BDAB OC[C@H](c1cccs1)N1CCOCC1 70453200 UVAOJFZBLBCOTJ-SECBINFHSA-N 213.302 1.114 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2[C@H](N)CCC[C@H]2C1 43214578 IKTNEZKFSOMQJI-HBNTYKKESA-N 240.347 1.981 0 40 BDAB CN(C)[C@@H](Cc1ccccc1Cl)C(=O)O 41248916 MDAAUDRPBHBKMD-JTQLQIEISA-N 227.691 1.897 0 40 BDAB CCNC(=O)c1ccc(OCC)c(COC)c1 224681250 QFRGDZHWKVTBTN-UHFFFAOYSA-N 237.299 1.981 0 40 BDAB CC(C)CSCCSc1nnc(O)[nH]1 194631550 PJLDJAIOXOTOFL-UHFFFAOYSA-N 233.362 1.992 0 40 BDAB CC(=O)c1cccc2c(=O)n(C)ccc12 85399955 PFRAXJRHETZGIM-UHFFFAOYSA-N 201.225 1.741 0 40 BDAB CCc1ncnc(N2CCCCO2)c1F 225507101 JPWRMHIWEIPJEO-UHFFFAOYSA-N 211.240 1.710 0 40 BDAB Cc1cc([C@H]2CCNC(=O)C2)ccc1N 199778464 ADMBHKGBXPCZGR-JTQLQIEISA-N 204.273 1.571 0 40 BDAB CN1C[C@@H](N)[C@H](c2ccc(Cl)cc2)C1 82952758 LUHOAPONKQKMFS-WDEREUQCSA-N 210.708 1.696 0 40 BDAB CC[C@](Cl)(C(=O)C1CC1)S(C)(=O)=O 96518420 NCTBOOCEOGQQLA-MRVPVSSYSA-N 224.709 1.355 0 40 BDAB CN[C@H](C(N)=O)c1ccc(Br)cc1 95619276 LUQRIHNQYMTUHD-QMMMGPOBSA-N 243.104 1.195 0 40 BDAB CN1CCN(S(C)(=O)=O)c2ccc(F)cc21 98013706 KBUKLBXOFCOSHC-UHFFFAOYSA-N 244.291 1.042 0 40 BDAB C[C@@H]1CC[C@H](C(=O)N2C[C@H]3CCC[C@H]3C2)O1 97228224 QTJYPFUQILWWSA-WISYIIOYSA-N 223.316 1.812 0 40 BDAB CC[C@@H]([C@@H](N)C(C)(C)C)S(=O)(=O)CC 96524988 LTGLMVZZOWMPKI-DTWKUNHWSA-N 221.366 1.573 0 40 BDAB C1CNC[C@@]2(C1)C[C@H](OCC1CC1)CO2 96223605 AQODFIDQIAZJLK-NWDGAFQWSA-N 211.305 1.324 0 40 BDAB COCC(=O)N[C@@H](C)Cc1cc(C)cc(C)c1 96425916 KKHMAZITARWLHD-LBPRGKRZSA-N 235.327 1.997 0 40 BDAB C[C@@](O)(C1CCCCC1)[C@H]1CNCCO1 242575021 NOVWYCUQKFQOHT-VXGBXAGGSA-N 213.321 1.306 0 40 BDAB O=C(NCc1cscn1)NCC1CCC1 51307827 BZOCBQFJPLTDOL-UHFFFAOYSA-N 225.317 1.742 0 40 BDAB CCOCCN(C=O)c1cccc(C)c1 2275538 QDKJZSXRORSRHY-UHFFFAOYSA-N 207.273 1.994 0 40 BDAB CCCNC(=O)CCn1nc(C)cc1C 69439705 LJWVQPCPHZIPOK-UHFFFAOYSA-N 209.293 1.416 0 40 BDAB C1=CC[C@@H]2CN(c3ncnc4[nH]cnc34)C[C@H]2C1 78371459 BBVZNABOUASIEG-NXEZZACHSA-N 241.298 1.755 0 40 BDAB O=C1CC[C@@H](C(=O)NCCC2=CCCCC2)N1 60781931 BCKWFLLUBMGBQU-NSHDSACASA-N 236.315 1.272 0 40 BDAB CCOC(C)(C)CNCc1cncnc1 166940571 PYKXVXBZZHBBSM-UHFFFAOYSA-N 209.293 1.381 0 40 BDAB COC[C@@H](O)CN[C@@H](C)Cc1ccccc1C 97228423 FZZQYQMZAAONDL-JSGCOSHPSA-N 237.343 1.523 0 40 BDAB CCCCNC(=O)c1cn(CCC)nc1N 1548919420 SAVHWIHEDKSJGP-UHFFFAOYSA-N 224.308 1.405 0 40 BDAB CN(CC(=O)O)Cc1c[nH]c2ccccc12 1626891 FVFABLMIDGFSCG-UHFFFAOYSA-N 218.256 1.684 0 40 BDAB in-vitro COC(=O)[C@@H](N)C(C(F)(F)F)C(F)(F)F 16159301 KSIDOGURSVEJEZ-REOHCLBHSA-N 239.115 1.228 0 40 BDAB Cc1cc(C)c2c(n1)nn1cc(C=O)cnc21 1774141573 IPZSPGDCEXSIIZ-UHFFFAOYSA-N 226.239 1.707 0 40 BDAB CCn1c(SC)nnc1[C@H]1CCCNC1 5000660 WRQDURBCYPSFLR-QMMMGPOBSA-N 226.349 1.487 0 40 BDAB CC(C)(C)OC(=O)CCNC[C@H]1CCCO1 5066403 PDRZELNRIGBAJE-SNVBAGLBSA-N 229.320 1.487 0 40 BDAB C[C@H]1NC(=S)N(C[C@H](C)c2ccccc2)C1=O 14112460 UUPKPAHLNKVNJB-VHSXEESVSA-N 248.351 1.895 0 40 BDAB CC(=O)CC(=O)NN1[C@@H](C)CCC[C@H]1C 16608875 KKQQUJBSRGGXEY-DTORHVGOSA-N 212.293 1.260 0 40 BDAB CCC1([C@H](C)C=C(C)C)C(=O)NC(=O)NC1=O 18212966 VELIJARCYHAWJO-MRVPVSSYSA-N 238.287 1.351 0 40 BDAB O=C(O)C(=O)c1c[nH]c2c(F)cccc12 19772469 DSBNAVWAMYXVNE-UHFFFAOYSA-N 207.160 1.574 0 40 BDAB COCCO[C@@H]1CC[C@@H](C(F)(F)F)C[C@@H]1N 20282253 BTHKLTHNADHFKV-HRDYMLBCSA-N 241.253 1.708 0 40 BDAB OCc1ccc(Br)c(CO)c1 19910197 GKQKZOXHFYBGBD-UHFFFAOYSA-N 217.062 1.434 0 40 BDAB CCn1c(=N)sc2cc3c(cc21)OCO3 100969293 QTJDIGOMFDTQIW-UHFFFAOYSA-N 222.269 1.931 0 40 BDAB O=C(NC1CC1)C1CCN(CCCF)CC1 371210652 SICHTWXNTRYEBJ-UHFFFAOYSA-N 228.311 1.337 0 40 BDAB CC(=O)N[C@@H](C(=O)O)[C@H]1CCc2ccccc21 26896442 AJAXXAJNHSPYNT-NWDGAFQWSA-N 233.267 1.306 0 40 BDAB NCCNC(=O)c1cc2cc(Cl)ccc2[nH]1 32500332 RNPZXQYDKYCPJF-UHFFFAOYSA-N 237.690 1.510 0 40 BDAB CN(C(=O)c1ccnn1C)C1CCCCC1 20442886 ZIZJJLFGGCZAFN-UHFFFAOYSA-N 221.304 1.825 0 40 BDAB C[C@@H]1CC(=O)N(C)c2ccccc2N1C 268928 XFVPEPYIFNNMHP-SECBINFHSA-N 204.273 1.878 0 40 BDAB COc1ccnc(NCCCc2cn[nH]c2C)n1 24204918 HMHUBGSBVQBRNK-UHFFFAOYSA-N 247.302 1.561 0 40 BDAB CCc1nc(Cn2cnc(C)c2C)no1 79090695 GQKNFBQQASBHQV-UHFFFAOYSA-N 206.249 1.494 0 40 BDAB O=C(O)[C@]1(c2ccccc2)CCCNCC1 1624285 NQSGPFNCELQCMD-CYBMUJFWSA-N 219.284 1.783 0 40 BDAB CCCC[C@H](C(N)=O)C(C)(C)C(=O)O 2035530 OSZGRPVBGCSDDL-SSDOTTSWSA-N 201.266 1.389 0 40 BDAB CC[C@@H]1CN([C@H](C)c2nc(C)no2)CCO1 106623589 WWSIPMVHZYSFHO-PSASIEDQSA-N 225.292 1.550 0 40 BDAB O=C1NC(=S)N/C1=C\c1cccc(Cl)c1 3119509 VQULYDYJNSMBTI-YVMONPNESA-N 238.699 1.685 0 40 BDAB Cn1cc([S@](C)=O)c(=O)c2ccccc21 4774479 UZWAHQKAIZUPJV-OAHLLOKOSA-N 221.281 1.276 0 40 BDAB O=S1(=O)CC[C@H](OC2CCCCC2)C1 6562380 MDUJHYSQQKZZLX-JTQLQIEISA-N 218.318 1.523 0 40 BDAB CCc1cc(N[C@@H]2CCO[C@@H]2C)n(C)n1 97045748 ZTNZZRUPRLNMBV-PSASIEDQSA-N 209.293 1.572 0 40 BDAB CCCc1noc(CCC(=O)NOCC)n1 58209922 FCDQKDZDPRHYAD-UHFFFAOYSA-N 227.264 1.022 0 40 BDAB O=C(c1ccc[nH]c1=O)N1CC[C@H]2CCCC[C@H]21 58344126 CZSAIDUUOJQTNX-ZYHUDNBSSA-N 246.310 1.780 0 40 BDAB Cc1cccc(NS(=O)(=O)N(C)C)c1 3214148 OFDFBIWNDMSWQQ-UHFFFAOYSA-N 214.290 1.213 0 40 BDAB CCN(CC)CCNc1ccc(SC)nn1 95428374 WXKSSOTVODADNB-UHFFFAOYSA-N 240.376 1.952 0 40 BDAB CC(=O)CS(=O)(=O)c1ccc(F)cc1 20223769 VRNMGAPARZPQPX-UHFFFAOYSA-N 216.233 1.188 0 40 BDAB CN(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1 21300437 SVFCKPUIJBZBQS-SNVBAGLBSA-N 228.336 1.805 0 40 BDAB O=C(O)C[C@H](n1cccn1)C(F)(F)F 62757303 KMYZQFSKQZWVLP-YFKPBYRVSA-N 208.139 1.461 0 40 BDAB in-vitro CC(=O)C[C@](O)(c1nccn1C)C(F)(F)F 9115552 JIGAJAXVPYMJEG-QMMMGPOBSA-N 236.193 1.149 0 40 BDAB FC(F)c1cc(Cl)n2ncnc2n1 61630017 YNOBRAHBVJGIGH-UHFFFAOYSA-N 204.567 1.715 0 40 BDAB CCC(CC)C(=O)NCCCCn1ccnn1 96007925 JJIJLBBBKNOKPL-UHFFFAOYSA-N 238.335 1.611 0 40 BDAB Cc1cc(CC(=O)O)c(C)cc1CC(=O)O 4338638 KHLBVGJKSPRIHX-UHFFFAOYSA-N 222.240 1.558 0 40 BDAB SC1=NC2(CCNCC2)N=C1c1ccccc1 67172591 UGCCKCAITKYRJD-UHFFFAOYSA-N 245.351 1.897 0 40 BDAB Cc1[nH]c2ccccc2c1C(=O)C(=O)O 19725721 IYLDJJZSHNIIOQ-UHFFFAOYSA-N 203.197 1.744 0 40 BDAB in-vitro COCCN1CC[C@@H](NCc2cccc(C)c2)C1 71886615 OLMYQNPCVPNDEW-OAHLLOKOSA-N 248.370 1.805 0 40 BDAB CCC(CC)CN1CCCN(C(N)=O)CC1 92754354 VETAOIHHNMLERB-UHFFFAOYSA-N 227.352 1.509 0 40 BDAB CC[C@H](O)CCNC(=O)NC[C@@H]1CC=CCC1 95418931 KWERGSYYAXUCHL-NEPJUHHUSA-N 240.347 1.803 0 40 BDAB O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccncc1 95961765 SHIYTWOSHQXLME-ZJUUUORDSA-N 234.255 1.065 0 40 BDAB CC[C@@H](CO)NC(=O)c1cc(C(C)=O)cs1 95994245 RAYKTZRTMUMPOW-VIFPVBQESA-N 241.312 1.451 0 40 BDAB O=C(NCCc1ccc[nH]1)[C@@H](O)c1ccccc1 89350497 PXKLNMAFOSFCHE-ZDUSSCGKSA-N 244.294 1.407 0 40 BDAB CCn1cc(CN(C)C(=O)[C@H]2CCCO2)cn1 28222115 SOCQSIJIAWXOMI-LLVKDONJSA-N 237.303 1.040 0 40 BDAB O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 21954461 JGQPBHPEMZZFQM-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB CC(=O)NC1(c2cccc(F)c2)CCNCC1 66054916 WUAIMTABXPUBPV-UHFFFAOYSA-N 236.290 1.541 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)c2cccnc2)C1 62912631 WWIRIGOSOZCPQP-LBPRGKRZSA-N 234.255 1.018 0 40 BDAB CN(CCO)c1ccc(Cl)cc1N 37383197 QALTZKOYNUIPLD-UHFFFAOYSA-N 200.669 1.351 0 40 BDAB COP(=O)(NC(=O)OC(C)C)OC 1675796 XXRYFVCIMARHRS-UHFFFAOYSA-N 211.154 1.522 0 40 BDAB biogenic CC(C)[C@@](C)(O)CNC(=O)/C=C/c1cccnc1 75254801 BSXPXFYSQGZIBO-UZYOAWRESA-N 248.326 1.618 0 40 BDAB C[C@@H]1CCCCN1C(=O)[C@H]1[C@H](C(=O)O)C1(C)C 34926427 KGENRCCKPMOQGZ-OPRDCNLKSA-N 239.315 1.744 0 40 BDAB CS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(Cl)cc1 218422552 IDKGHMDCFUPBRN-GUBZILKMSA-N 245.731 1.178 0 40 BDAB CCN1CCN(c2ccc(C=O)cn2)CC1 72225540 FLZUBYBFDYGLHX-UHFFFAOYSA-N 219.288 1.036 0 40 BDAB C[C@@](CN)(c1ccccc1)N1CCCC1 70453374 PFCQTLKUFBZCCE-CYBMUJFWSA-N 204.317 1.956 0 40 BDAB O=C(O)[C@@H]1CCc2nc(C(F)(F)F)ncc2C1 75818668 PMAXXNJOFXSSAL-RXMQYKEDSA-N 246.188 1.685 0 40 BDAB O=C(O)c1coc(Cc2ccccc2)n1 71508537 VAYBOSNJNOVYKB-UHFFFAOYSA-N 203.197 1.964 0 40 BDAB Clc1ncc(CNC[C@@H]2CCCN2)s1 72203711 CALPOJNKPCEJMZ-ZETCQYMHSA-N 231.752 1.638 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H]1C(=O)C2 217897582 RPUFVAFRGVIQJT-QXFUBDJGSA-N 225.288 1.879 0 40 BDAB CNCCCc1cccc(OC)c1OC 70453269 YNIYDUUBDZYHLV-UHFFFAOYSA-N 209.289 1.856 0 40 BDAB CC(=O)c1cc(F)ccc1OCC(=O)O 79052348 REIYOIMWAWBCSE-UHFFFAOYSA-N 212.176 1.492 0 40 BDAB Cc1nnsc1C(=O)Nc1cnoc1 75170804 WAQLHFZZWJKNRX-UHFFFAOYSA-N 210.218 1.087 0 40 BDAB CNCc1nc(-c2ccc(OC)c(F)c2)no1 45894483 NRXQRJYCWIWTBW-UHFFFAOYSA-N 237.234 1.604 0 40 BDAB COc1cccc(CN2CCO[C@H](C)C2)c1 40479445 OVAMPLNQOBKLCR-LLVKDONJSA-N 221.300 1.916 0 40 BDAB COc1cccc(CC2(O)CCOCC2)c1 83504148 FWELQMBBFPDHKN-UHFFFAOYSA-N 222.284 1.779 0 40 BDAB Brc1ccc2c(n1)OCO2 82381921 QEQNHRWPFCBBGL-UHFFFAOYSA-N 202.007 1.573 0 40 BDAB C[C@@H](O)C(=O)Nc1ccc(Cl)cn1 84826357 UCKDXXBIERHKGB-RXMQYKEDSA-N 200.625 1.054 0 40 BDAB CS(=O)(=O)CCC(=O)Nc1ccsc1 96421735 CCWQMNMROPOKNM-UHFFFAOYSA-N 233.314 1.121 0 40 BDAB CCCCS(=O)(=O)N1CCC2(CC1)COC2 96051257 KOGQXBQPKWZBOT-UHFFFAOYSA-N 247.360 1.229 0 40 BDAB CCN(CC(=O)N(C)C)c1ccc(F)cc1 96981873 XVTQBTHUPAYIQU-UHFFFAOYSA-N 224.279 1.740 0 40 BDAB Cc1cc(-n2cnnn2)ncc1Br 96529953 UUYWGBYQLOPDET-UHFFFAOYSA-N 240.064 1.128 0 40 BDAB O=C(Nc1ccncc1F)[C@H]1CCCO1 95975722 MSTRSMUANRHBNV-SECBINFHSA-N 210.208 1.338 0 40 BDAB O=c1c2c(cnn1C1CCCC1)NCCC2 95098003 RXUHQIOXRPXXRE-UHFFFAOYSA-N 219.288 1.717 0 40 BDAB CNC(=O)CN1CCC(C(C)(F)F)CC1 240122363 VXFOCVQMABHQBB-UHFFFAOYSA-N 220.263 1.100 0 40 BDAB C[C@H](SCCC(=O)OC(C)(C)C)C(N)=O 252503746 VGLBLFQAXHNCNJ-ZETCQYMHSA-N 233.333 1.325 0 40 BDAB CCn1nc(C)cc1NCc1cn(C)nc1C 256051609 JWBOWAZCULVNMY-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CCC(=O)N1CCC[C@H]1c1nccnc1NC 72361315 WLFSURAVJAMDRC-VIFPVBQESA-N 234.303 1.592 0 40 BDAB CC[C@H](C(=O)NCC(=O)OC)c1ccccc1 35160286 ODKWMSMDWMMSTO-NSHDSACASA-N 235.283 1.469 0 40 BDAB CS(=O)(=O)CCOc1ccc(Cl)cc1N 37743656 QBTGBLYBYCOTGN-UHFFFAOYSA-N 249.719 1.346 0 40 BDAB in-vitro Cc1ccnc(N(C)[C@@H]2CCCC[C@@H]2O)n1 166866145 DXWGVLPCRXEJOO-MNOVXSKESA-N 221.304 1.525 0 40 BDAB O=C1CN(C(=O)c2ccoc2)[C@@H]2CCCC[C@@H]2N1 89885116 NOCBDHHZJIXUFR-WDEREUQCSA-N 248.282 1.163 0 40 BDAB CCN(CC)C(=O)NC[C@@H](C)C[C@H](C)O 89967709 LGNGMCGSKZEOGT-UWVGGRQHSA-N 216.325 1.445 0 40 BDAB Cc1ccc(CN2CCC[C@H]2CO)nc1 92456079 IRECUDGQYBCOJO-LBPRGKRZSA-N 206.289 1.347 0 40 BDAB COC(=O)[C@H]1C[C@H]1C(=O)NC(C1CC1)C1CC1 95347375 UNMBVPPWOVMPTI-ZJUUUORDSA-N 237.299 1.100 0 40 BDAB COCCN1[C@H](C)CN(CCSC)C[C@H]1C 95434257 IJJGMTKXUGXNEA-VXGBXAGGSA-N 246.420 1.390 0 40 BDAB COCCCCCOn1nnc2ccccc21 96428808 JGKQMEVAEWXUIV-UHFFFAOYSA-N 235.287 1.677 0 40 BDAB O=c1[nH]ccn(CCC2=CCCCC2)c1=O 1888834395 GXGHVRFQDOIOMF-UHFFFAOYSA-N 220.272 1.427 0 40 BDAB N[C@H]1CC[C@H](NCc2ccccn2)CC1 100267969 REYVYFAQYPZIPF-PHIMTYICSA-N 205.305 1.441 0 40 BDAB O=C(NC1CCC(O)CC1)c1ccco1 16430155 OGRMUHNHUZMWSU-UHFFFAOYSA-N 209.245 1.313 0 40 BDAB C=CCOC(=O)/C=C/C(=O)OCCCC 5821356 DIGXOCVEAAIPAN-VOTSOKGWSA-N 212.245 1.615 0 40 BDAB O=C(O)c1ccccc1OCC(=O)N1CCCC1 5679210 SSJIIVCFDGZGQA-UHFFFAOYSA-N 249.266 1.386 0 40 BDAB O=C(O)c1ccc(Nc2ccccc2)nn1 11850604 QWIBTRHOBCJKBI-UHFFFAOYSA-N 215.212 1.918 0 40 BDAB O=C1CCN(c2ccc(C(F)(F)F)cc2)N1 14985482 HHFHWTAZHYNPNN-UHFFFAOYSA-N 230.189 1.947 0 40 BDAB CC/C=C(\C)C1(CCC)C(=O)NC(=O)NC1=O 18209933 XVDVHWJHDXRAST-SOFGYWHQSA-N 238.287 1.495 0 40 BDAB COc1cc(CCN)cc(Br)c1O 19279872 DFLMHXPBJMWDQX-UHFFFAOYSA-N 246.104 1.665 0 40 BDAB CN(C)CCCN1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 6426257 ILVRZDGATWCZSB-CRWXNKLISA-N 220.360 1.692 0 40 BDAB c1ccc(CN2CCO[C@]3(CCNC3)C2)cc1 82344110 OVGRFEKCXSSKFL-AWEZNQCLSA-N 232.327 1.251 0 40 BDAB COC(=O)/C(=C/N(C)C)c1ccccc1 15988080 UTMZHSWEBBBOKY-PKNBQFBNSA-N 205.257 1.762 0 40 BDAB CN1CCN(c2cccc(Cl)c2C=O)CC1 20078923 BQHVREUDZHLVSI-UHFFFAOYSA-N 238.718 1.904 0 40 BDAB in-vitro CCC(=O)N(CCOC)Cc1ccco1 40498916 KGDNQNWIVGKYBB-UHFFFAOYSA-N 211.261 1.665 0 40 BDAB c1ccc(SCc2nnnn2C2CC2)nc1 40494145 CRHOBXRPNVWRAO-UHFFFAOYSA-N 233.300 1.695 0 40 BDAB C[C@@H](NC(=O)c1ccccc1)C(=O)NC(C)(C)C 42137533 WZXPNFBOYWYTEO-SNVBAGLBSA-N 248.326 1.720 0 40 BDAB CC(C)Cn1ncc2cc(C(=O)O)cnc21 22149725 JXXHBISQTDGFLN-UHFFFAOYSA-N 219.244 1.786 0 40 BDAB in-vitro CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(O)=C[C@@H]12 104056001 XKBZKGPALMHNSQ-MNOVXSKESA-N 235.283 1.765 0 40 BDAB OC[C@@H]1CCCN1c1nc2ccccc2o1 42434576 JQIFTSYHCMTUAV-VIFPVBQESA-N 218.256 1.789 0 40 BDAB in-vitro CCOC(=O)c1cc([C@](C)(O)C2CC2)on1 12410811 SQKPXYNHYHUGIS-LLVKDONJSA-N 225.244 1.469 0 40 BDAB O=C(NCc1ccoc1)NC[C@@H]1CCCO1 42867943 WVMZIPKWNKVRMM-JTQLQIEISA-N 224.260 1.258 0 40 BDAB O=C(NC1=NCCS1)[C@@H]1C[C@H]2CC[C@@H]1C2 369055 HTYLXNMMALQHHI-DJLDLDEBSA-N 224.329 1.642 0 40 BDAB CCCn1c2ccccc2c2nnc(NN)nc21 558702 SROLWOORSJFCJP-UHFFFAOYSA-N 242.286 1.675 0 40 BDAB COCC(=O)Nc1nnc(C2CCCC2)s1 1356252 KAIDVZVGMGRCLT-UHFFFAOYSA-N 241.316 1.781 0 40 BDAB CC[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 34613754 QUJJZDFGKLKCJR-CPCISQLKSA-N 229.276 1.764 0 40 BDAB Clc1ncnc2c1ncn2[C@@H]1CCCO1 2045433 HJLOJGFANYZRDH-LURJTMIESA-N 224.651 1.789 0 40 BDAB Cc1ccsc1C(=O)Nc1ccc[nH]c1=O 58277402 MNWUFHBHBIVNPE-UHFFFAOYSA-N 234.280 1.997 0 40 BDAB CCc1ccc(/C=C2\NC(=S)N(C)C2=O)cc1 9189142 PNSHWABIQYKOGC-FLIBITNWSA-N 246.335 1.936 0 40 BDAB O=c1c2ccccc2c(=O)n2n1[C@@H]1CC[C@@H]2C1 104230373 HNGFJFOZGQTCCH-RKDXNWHRSA-N 228.251 1.443 0 40 BDAB Nn1cn[n+](Cc2ccc(Cl)cc2Cl)c1 59597005 QBLKTGFPENMBGN-UHFFFAOYSA-N 244.105 1.240 0 40 BDAB Cc1cc(NS(=O)(=O)c2ccc(C)o2)no1 95459495 ATYWYEONSQEIAG-UHFFFAOYSA-N 242.256 1.685 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCc1cccc(C(=O)O)c1 37716412 YRFMVAXFNKFRJS-GZMMTYOYSA-N 233.267 1.657 0 40 BDAB O=C1CCc2c1c[nH]c2Br 107435878 AWGOVKRICLEANC-UHFFFAOYSA-N 200.035 1.906 0 40 BDAB O=C(O)c1cc(N2CCOC2=O)ccc1F 37474035 AXCDMXXTXDWUGD-UHFFFAOYSA-N 225.175 1.481 0 40 BDAB in-vitro Cc1ccc(CN[C@@H](C)CN2CCOC2=O)nc1 95416708 OAOQSZYTKRLWAH-NSHDSACASA-N 249.314 1.320 0 40 BDAB CC(C)NC(=O)CC1(C(=O)O)CCCC1 3357003 BIDCEEMOEXNZLQ-UHFFFAOYSA-N 213.277 1.546 0 40 BDAB in-vitro CC[C@H]1CCCCN1CC(=O)NCCOC 48419010 WWGPUDDDBQMVKE-NSHDSACASA-N 228.336 1.014 0 40 BDAB COc1ccc(-c2nnc(S)[nH]2)c(OC)c1 9286971 HIGDCZFWAGDTRR-UHFFFAOYSA-N 237.284 1.778 0 40 BDAB C/C(=C\C(=O)N[C@@H]1CCCCNC1=O)C1CC1 96179390 GJJCKZRJJPMAAP-ANYFNZRUSA-N 236.315 1.128 0 40 BDAB CCn1ncc(Br)c1COC 408717082 VOEPAWLNCAMOHW-UHFFFAOYSA-N 219.082 1.812 0 40 BDAB COC(=O)C[C@H](CN)c1ccc(C)cc1 4811771 WBPGFNAPPVSFEJ-LLVKDONJSA-N 207.273 1.600 0 40 BDAB O=C(NC1=NCCS1)[C@H]1CC=CCC1 6879701 HOBOQBWVGHACSJ-QMMMGPOBSA-N 210.302 1.562 0 40 BDAB Nc1nnc(S[C@@H]2CCCCC2=O)s1 7536016 KELASVVPVUWYIV-ZCFIWIBFSA-N 229.330 1.724 0 40 BDAB CSCC[C@@H](N)C(=O)N1CCC[C@H](C)C1 62725423 SBQDBDHESJQRNU-VHSXEESVSA-N 230.377 1.325 0 40 BDAB COc1ccc(C(=O)Nc2ccncn2)cc1 82260905 IMGHQBUZDJUHTL-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB COC(=O)c1cn2ccnc2cc1OC 89202418 GOAXTDXUEGHEHO-UHFFFAOYSA-N 206.201 1.130 0 40 BDAB O=C(O)COCc1ccc2c(c1)OCO2 8727585 KFSKGHDKPRSYRY-UHFFFAOYSA-N 210.185 1.017 0 40 BDAB Cn1cc(CN)c(-c2cccc(F)c2)n1 82639737 JJFPQVIGKPTFJC-UHFFFAOYSA-N 205.236 1.685 0 40 BDAB N[C@H]1CCCN(C(=O)CCC(F)(F)F)C1 84124188 GPYQCFFYXYYNET-ZETCQYMHSA-N 224.226 1.279 0 40 BDAB CCCn1ccc(CNCc2cnn(C)c2)n1 20349834 UYZGHTMKLFTMHZ-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB COC(=O)COC(=O)C1=CCCCCC1 97164074 AVJAYXSTEQRJMZ-UHFFFAOYSA-N 212.245 1.593 0 40 BDAB CC[C@H]1C[C@@H](C(=O)Nc2cnccn2)CCO1 95944536 JYLVWLFSDXHLGR-UWVGGRQHSA-N 235.287 1.620 0 40 BDAB O=C(NCc1ccccn1)Nc1cccnn1 89883740 YBVJXYAETXEVTP-UHFFFAOYSA-N 229.243 1.193 0 40 BDAB FC(F)(F)CN1CCC2(CC1)OCCO2 75609551 HNIHCKHQRCLHDZ-UHFFFAOYSA-N 225.210 1.388 0 40 BDAB in-vitro Cc1ccc2c(c1)[C@@]1(CC2)COCCN1 306145753 PEMFIZIPRCZCMX-CYBMUJFWSA-N 203.285 1.756 0 40 BDAB Oc1nnnn1-c1cc(Cl)cc(Cl)c1 34537282 JYXDZTNKKJXKQW-UHFFFAOYSA-N 231.042 1.675 0 40 BDAB Cc1ccc2c(c1)C(=O)NC1(CCNCC1)N2 34811771 FPGKEBGZIMXMKG-UHFFFAOYSA-N 231.299 1.230 0 40 BDAB CCOC(=O)[C@@H](C)n1c(=O)[nH]c2ccccc21 38918462 UKSIGYJJEZHFFH-MRVPVSSYSA-N 234.255 1.454 0 40 BDAB N[C@@H]1CCC[C@@H]1NCc1ccc(F)cc1 218873420 FBZYASFAIZMFDP-NEPJUHHUSA-N 208.280 1.795 0 40 BDAB Cc1cc(=O)c2c(o1)C[C@@H]1C=CC=CN1C2=O 38337637 XRNXNENQJGLSBF-VIFPVBQESA-N 229.235 1.399 0 40 BDAB CCOC(=O)[C@@H](CN)C1(N(C)C)CCCCC1 72210448 VXSIBMRCJPPOLG-LLVKDONJSA-N 242.363 1.389 0 40 BDAB CCNS(=O)(=O)c1ccc(C)c(F)c1 37064485 YRACTGZCNLWTCE-UHFFFAOYSA-N 217.265 1.432 0 40 BDAB Cn1ccnc1C[C@H]1CCCN1c1ncccn1 72382338 NPCSYMWDSKTXRP-LLVKDONJSA-N 243.314 1.422 0 40 BDAB CN1C[C@H](C(=O)O)[C@H](c2ccccc2F)C1 217665339 FXTYOZCCTHLMNV-UWVGGRQHSA-N 223.247 1.556 0 40 BDAB CC[C@@H](N)COCc1ccc(OC)cc1 74530239 NAQNFYAVFFCPBL-LLVKDONJSA-N 209.289 1.949 0 40 BDAB Cc1cnc(N2CCC(O)CC2)nc1Cl 72203207 ZFQNYEQWVDELHJ-UHFFFAOYSA-N 227.695 1.400 0 40 BDAB O=C(O)CO[C@@H]1CCN(Cc2ccccc2)C1 79390230 PGGZRWSCNXNNSO-GFCCVEGCSA-N 235.283 1.362 0 40 BDAB CCc1ccc(CNCCOC)n1CC 226019700 MQRIGXOKHXVKJG-UHFFFAOYSA-N 210.321 1.806 0 40 BDAB O=C(NCC1(CO)CC1)c1ccc(F)c(F)c1 49029966 OYARJSRTYZKEPC-UHFFFAOYSA-N 241.237 1.467 0 40 BDAB NNC(c1ccccn1)c1ccccn1 199547638 ODTLXRGOJALTJI-UHFFFAOYSA-N 200.245 1.029 0 40 BDAB CN(C(=O)c1ccn(C)c(=O)c1)C1CCCCC1 40496607 PESBQVJBKCYWRP-UHFFFAOYSA-N 248.326 1.790 0 40 BDAB O=C(O)CCn1cnc(Cl)c1Cl 40162910 SWXRTOWAJZZOFC-UHFFFAOYSA-N 209.032 1.665 0 40 BDAB CN(C)c1ccc(C(=O)NC2CC2)cc1N 40292274 JCTXMMCHSABEIV-UHFFFAOYSA-N 219.288 1.227 0 40 BDAB CC(C)CCNC(=S)Nc1ncccn1 225177272 WSZYTFPZLDECHT-UHFFFAOYSA-N 224.333 1.809 0 40 BDAB CC(C)N1CC(=O)N([C@H]2COCC2(C)C)C1=O 335612568 MXHXSVDCFQLJQX-VIFPVBQESA-N 240.303 1.084 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC(CO)C[C@H]2C1 95644221 XRNJMGKDWQLIJX-FGWVZKOKSA-N 241.331 1.872 0 40 BDAB CN(C)[C@@H]1CC[C@@H](NC(=O)c2ccco2)C1 93994612 RUJOHXKPEJGOIF-NXEZZACHSA-N 222.288 1.492 0 40 BDAB CC(C)[C@@H]1CN(C(=O)[C@@H]2CCCO2)CCS1 98014031 MOVSMZIWFDDGFD-QWRGUYRKSA-N 243.372 1.765 0 40 BDAB C[C@@H]1CN(c2ccc(Cl)nc2)C[C@@H](C)N1 95836920 HMGIKTJUTOBGAG-RKDXNWHRSA-N 225.723 1.922 0 40 BDAB CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1 96181183 JSEYCMGUVMIGOH-XCBNKYQSSA-N 238.312 1.014 0 40 BDAB O=C(O)c1nn[nH]c1-c1cc(F)cc(F)c1 96516087 WIYCNFYHYPQOLE-UHFFFAOYSA-N 225.154 1.448 0 40 BDAB CC[C@@](C)(NC[C@H](C)CC(C)C)C(N)=O 253393567 KIXNSBCWNURZJD-ZYHUDNBSSA-N 214.353 1.912 0 40 BDAB NC[C@H]1[C@@H]2CN(Cc3ccccc3F)C[C@H]12 253614662 BPTZIVDEXNNJCR-CNDDSTCGSA-N 220.291 1.462 0 40 BDAB CCOC(=O)[C@H]1CNC[C@H]1c1cccc(O)c1 259388533 AFAUMTTXQAOWAJ-RYUDHWBXSA-N 235.283 1.258 0 40 BDAB CC(C)n1nccc1CNCCCCO 256050303 DOAPWHXSZUXBPV-UHFFFAOYSA-N 211.309 1.326 0 40 BDAB O=C(O)[C@H]1CC(c2ccc3c(c2)CCCC3)=NN1 256028147 WDDQISBOMSCXMV-CYBMUJFWSA-N 244.294 1.716 0 40 BDAB Cn1ccc(CN2CCC[C@H](c3ccn[nH]3)C2)n1 257286349 PLFSUYSSXDAKNT-NSHDSACASA-N 245.330 1.523 0 40 BDAB O=C(O)c1nsnc1NC1CCCC1 257198248 XDBVUPSAYUAVSA-UHFFFAOYSA-N 213.262 1.591 0 40 BDAB O=C(OC1CCCC1)N1C[C@H]2C[C@H]1CO2 387037661 GTJCLSPSABKUEM-WCBMZHEXSA-N 211.261 1.539 0 40 BDAB CC1(C)C[C@@H](NC(=O)C2(n3cccn3)CC2)CO1 824675391 KSYQPSZNSZZKMN-SNVBAGLBSA-N 249.314 1.056 0 40 BDAB COc1ccc(NC(=O)c2cccnc2N)cc1 33755273 UAMUXPLBPJBXMC-UHFFFAOYSA-N 243.266 1.925 0 40 BDAB Cc1cc(F)ccc1C[C@H](CN)C(=O)O 50568807 WRVOIFBRJDTRCM-SECBINFHSA-N 211.236 1.336 0 40 BDAB O=C(NC1CCOCC1)C1CC(F)(F)C1 1319028571 FVJGPOQVIDOXBR-UHFFFAOYSA-N 219.231 1.327 0 40 BDAB CC(C)(C)[C@H](N)C(=O)Nc1cccnc1 40457889 CEQZQVWGCYVGFM-SECBINFHSA-N 207.277 1.394 0 40 BDAB O=c1[nH]ccc(I)c1F 205586717 RYXGWYJMOQNGCU-UHFFFAOYSA-N 238.987 1.119 0 40 BDAB Nc1cccc(S(=O)(=O)C(F)F)c1F 604221594 LETMZCQCKWGRLK-UHFFFAOYSA-N 225.191 1.404 0 40 BDAB COc1cc(NC(C)=O)c(C(=O)O)cc1OC 2656580 GFIPYKUNLSFXTQ-UHFFFAOYSA-N 239.227 1.360 0 40 BDAB in-vitro CC[C@@H](C)CNCCC1CS(=O)(=O)C1 308613075 RDVJFTYAADEMHE-SECBINFHSA-N 219.350 1.057 0 40 BDAB CO[C@H](C)[C@@H](C)N[C@H]1CSC1(C)C 336653465 MDPJTBZZSYLKFP-HLTSFMKQSA-N 203.351 1.893 0 40 BDAB Cc1cc(C(=O)NC[C@H]2CCCO2)ncc1F 1888847532 RVOQPPJMRIEOPJ-SECBINFHSA-N 238.262 1.438 0 40 BDAB NC(=O)CN1CCCc2cccc(F)c21 12528452 HIITYKVSBSMOEB-UHFFFAOYSA-N 208.236 1.064 0 40 BDAB COc1cc(OC)cc(C(=O)N2CCC2)c1 13011958 FPQBFNUNVRQJMH-UHFFFAOYSA-N 221.256 1.550 0 40 BDAB O=C(O)c1cc(=O)c2ccc(O)cc2o1 13543148 QLJYPGSMODXQON-UHFFFAOYSA-N 206.153 1.197 0 40 BDAB in-vitro O=S(=O)(c1ccc(Cl)cc1)n1ccnc1 15415846 KLKBPDGOYURTRF-UHFFFAOYSA-N 242.687 1.774 0 40 BDAB N[C@@H]1CCc2cc(Br)ccc2[C@H]1O 19795477 SQGHVXDQPFYPPD-NXEZZACHSA-N 242.116 1.756 0 40 BDAB CNCc1ccnc(N2CCSCC2)c1 12370434 KEXCZGSQJYTNRX-UHFFFAOYSA-N 223.345 1.354 0 40 BDAB in-vitro COc1ccnc2ccc(C(=O)O)cc12 1775937908 FIKFVRYODVEGAT-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB O=C(O[C@@H]1C=C[C@H]2CO[C@@H]1O2)c1ccccc1 12375929 PCUIWYHIKRMCJR-DMDPSCGWSA-N 232.235 1.523 0 40 BDAB Cc1ccccc1CNC(=O)c1nccnc1N 32860454 NAFHTBPZSSMXMG-UHFFFAOYSA-N 242.282 1.297 0 40 BDAB FC1(F)CCCN(C2CCNCC2)C1 258180494 VALSRXXKMYTMKG-UHFFFAOYSA-N 204.264 1.470 0 40 BDAB Cc1cccc(CC2(O)CCNCC2)c1 41213809 JXWXLLSRHWVLBW-UHFFFAOYSA-N 205.301 1.652 0 40 BDAB CS[C@@H](C)C(=O)Nc1ncccc1O 33221378 SVSFLUUCGDOVRZ-LURJTMIESA-N 212.274 1.477 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)C1CCC1 40091839 SHHCMJZLTRFHFN-VIFPVBQESA-N 207.277 1.188 0 40 BDAB CCOC(=O)C[C@H](O)c1ccc(F)c(F)c1 52248634 ZOGDGDQVUYOSQW-JTQLQIEISA-N 230.210 1.951 0 40 BDAB in-vitro CN(Cc1ccco1)C(=O)c1cnn(C)c1 32748007 XUDGHZIGWDAGJN-UHFFFAOYSA-N 219.244 1.285 0 40 BDAB Cc1ccc(F)c(NC(=O)[C@@H]2CCC(=O)N2)c1 32964034 VSNFAMAPENYSKW-VIFPVBQESA-N 236.246 1.351 0 40 BDAB CC(C)(C)OC(=O)N1CC=C[C@@H](C(=O)O)C1 34519446 AJJZXQNJDSMECU-MRVPVSSYSA-N 227.260 1.494 0 40 BDAB C[C@@H](OC(=O)c1cccc(C(N)=O)c1)C1CC1 78442461 IHNUJZWRHFHDHF-MRVPVSSYSA-N 233.267 1.741 0 40 BDAB C[C@@H]1CN(Cc2ccccc2)C(=O)C1=O 1696138 AMOUGNHQQAQEIZ-SECBINFHSA-N 203.241 1.234 0 40 BDAB O=C(O)[C@H]1CCCN1Cc1ccc2c(c1)OCO2 1701036 AOSHOZJOECVLHX-SNVBAGLBSA-N 249.266 1.464 0 40 BDAB in-vitro CCOC(=O)[C@H]1C(=O)N[C@H](C)[C@@H]1c1ccccc1 2298104 WVWCPWNZJHBXJB-YUSALJHKSA-N 247.294 1.468 0 40 BDAB CC[C@H](CO)NC(=O)Cc1ccccc1C 35109625 VFUGPROCXBYJOD-GFCCVEGCSA-N 221.300 1.425 0 40 BDAB OC1CCN(Cc2nnsc2Cl)CC1 35163505 MSNKUVLDUPFKSE-UHFFFAOYSA-N 233.724 1.148 0 40 BDAB COCC(=O)Nc1cccnc1N1CCCCC1 58227869 PNOUUFWPKKXTGM-UHFFFAOYSA-N 249.314 1.657 0 40 BDAB CC(C)CS(=O)(=O)CC[C@@H]1CCCCN1 58260842 LNYZXJOPTJCREK-NSHDSACASA-N 233.377 1.589 0 40 BDAB Cc1ccc2c(c1)C(=O)[C@@H]1C[C@@]1(C(=O)O)O2 103702395 HRMWNGJDKOEXFD-QPUJVOFHSA-N 218.208 1.413 0 40 BDAB O=C(c1ccc(F)cc1F)N1CCOCC1 28210720 HPYMDXQIGVFBBU-UHFFFAOYSA-N 227.210 1.437 0 40 BDAB N[C@@H](C(=O)O)[C@H](c1ccccc1)C(F)(F)F 3223717 HCFBWJOBUKKGCG-JGVFFNPUSA-N 233.189 1.744 0 40 BDAB Cc1cccc(C(=O)N[C@@H](C(=O)O)C(C)C)c1 3220751 HODWPRQQRJVYGG-LLVKDONJSA-N 235.283 1.834 0 40 BDAB in-vitro CC(=O)c1c[nH]c(C(=O)N2CCOC[C@H]2C)c1 46063723 HTQOTBMNWPSJHJ-MRVPVSSYSA-N 236.271 1.078 0 40 BDAB CCCNS(=O)(=O)c1ccc(C(C)=O)cc1 2581308 OIJSAULUVFXUGK-UHFFFAOYSA-N 241.312 1.578 0 40 BDAB CCCn1nc(C)c(Br)c1N 12399018 BSISLVHNZZHBOD-UHFFFAOYSA-N 218.098 1.946 0 40 BDAB C[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccccc2)C1 19515418 UCMNLKPYMLZNLP-OCCSQVGLSA-N 246.354 1.815 0 40 BDAB O=C(O)c1ccc(N2CSCC2=O)cc1 26476212 IHIAARBJBQHQSU-UHFFFAOYSA-N 223.253 1.422 0 40 BDAB Cn1cccc1C(=O)NCCc1ccccc1 3423186 PDOPQVBMUMHBGQ-UHFFFAOYSA-N 228.295 1.998 0 40 BDAB CCOC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 22124472 UEVJVCBXNXPAJJ-NSHDSACASA-N 247.294 1.911 0 40 BDAB CCOCCNC(=O)c1ccc(C)nc1 38673166 RZPFLYOXXVQULF-UHFFFAOYSA-N 208.261 1.156 0 40 BDAB NCC[C@@H]1C(=O)Nc2cc(Cl)ccc21 71483462 FJXQSTZTBHYJPM-QMMMGPOBSA-N 210.664 1.725 0 40 BDAB CCCNCc1nnc(-c2ccco2)o1 3888185 RQGUURBNBHRLMH-UHFFFAOYSA-N 207.233 1.829 0 40 BDAB O=C(c1cccnc1O)N1C[C@H]2CCC[C@@H]2C1 98019127 XMQCDURQYLGPBB-NXEZZACHSA-N 232.283 1.659 0 40 BDAB CCOC(=O)[C@H]1CCCCN1CCCOC 65587456 IOBLDAVSWWVGBO-LLVKDONJSA-N 229.320 1.441 0 40 BDAB O=C(NCC(F)(F)F)c1ccc2c(c1)OCO2 6589395 JFDBBEMLEHHVMR-UHFFFAOYSA-N 247.172 1.707 0 40 BDAB Cc1cc(N2CC[C@@H](O)C2)nc(Cl)n1 61713268 ZUIKZRQFOFCRNI-SSDOTTSWSA-N 213.668 1.009 0 40 BDAB Cc1nnc(CN2CCC[C@H]2Cn2cccn2)o1 69895651 WLEUAHIOZBRFAU-NSHDSACASA-N 247.302 1.239 0 40 BDAB CN1CCC(N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)CC1 85631467 PRBOWUVBAUMWGV-XQQFMLRXSA-N 238.375 1.484 0 40 BDAB C[C@H]1CC(C)(C)C[C@](CO)(NCCCO)C1 84686145 VEQYPHJTDIRONH-WCQYABFASA-N 229.364 1.536 0 40 BDAB CC[C@H]1CCCCN1C(=O)CNC(=O)C1CC1 84735487 LSONOFBMHXPRJN-NSHDSACASA-N 238.331 1.304 0 40 BDAB CSCC[C@H](N)CN1CCCCC1 39794782 NBUHLSCIHHRHFA-JTQLQIEISA-N 202.367 1.553 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)O)O1 34434786 LCUKHUMNWGIQJL-HTQZYQBOSA-N 245.275 1.143 0 40 BDAB NC(=O)NC=C(C(F)(F)F)C(F)(F)F 1512919 STCYFFPSRWIAJI-UHFFFAOYSA-N 222.088 1.663 0 40 BDAB biogenic Cc1ccccc1C(=O)N[C@@](C)(C(N)=O)C(C)C 3850905 LFLKUZHUHWSEST-CQSZACIVSA-N 248.326 1.625 0 40 BDAB biogenic CCc1cccc(NC(C)=O)c1C(=O)O 38540912 SZJXVVLGNDFQBM-UHFFFAOYSA-N 207.229 1.906 0 40 BDAB CCOc1c(F)cc(F)cc1C(N)=O 38529921 IXRVNBFUTMRRDK-UHFFFAOYSA-N 201.172 1.462 0 40 BDAB CN1C(=O)[C@@H](N)[C@H]1c1ccc(C(F)(F)F)cc1 72228294 ZXIJYYOKKAEBJR-DTWKUNHWSA-N 244.216 1.546 0 40 BDAB C[C@H](C1CC1)N(C)C(=O)c1cnccn1 32907036 DNMTZGJXEJPKFE-MRVPVSSYSA-N 205.261 1.347 0 40 BDAB CC(C)CC(=O)N1CCC[C@@H]1C(=O)N(C)C 32853851 BKUXFMOZKLIWKE-SNVBAGLBSA-N 226.320 1.112 0 40 BDAB CC(C)N(CCN)Cc1cnc(Cl)s1 79421972 CFGCYIYOSAQVPK-UHFFFAOYSA-N 233.768 1.966 0 40 BDAB CCC[C@H]1C[C@@H](O)CN1CCOCC 217877370 GPEHGFXDSBXEBE-WDEREUQCSA-N 201.310 1.258 0 40 BDAB OCc1cn(-c2ccnc3ccccc23)nn1 218798267 IBWWCVXLHAWHMW-UHFFFAOYSA-N 226.239 1.308 0 40 BDAB CC(C)=CCCNC(=O)N1CCC[C@@H](CO)C1 225628010 VLHFZUAOAFJNIW-GFCCVEGCSA-N 240.347 1.757 0 40 BDAB COc1ccc(CN[C@H](C)CO)c(OC)c1 35603805 QDLHOOXNJBAXCD-SECBINFHSA-N 225.288 1.174 0 40 BDAB CCCN1Cc2ccccc2C[C@H]1C(=O)NC 47851587 XSBDXKDGYCEIEQ-ZDUSSCGKSA-N 232.327 1.569 0 40 BDAB C[C@H]1CCC[C@@H](C)C1N(C)C(=O)CCN 195542394 DKWPBPXIQQVNGH-DHHPTOIESA-N 212.337 1.618 0 40 BDAB C[C@H](N)CN(C)c1cnnc2ccccc12 82592537 APOMUAPISQOARN-VIFPVBQESA-N 216.288 1.413 0 40 BDAB CN(Cc1ccnc(N)c1)C[C@@H](O)C(F)(F)F 193471326 WCDRWKOZSNQQOR-MRVPVSSYSA-N 249.236 1.019 0 40 BDAB CCCNC(=O)c1ccc(NC2CC2)c(N)c1 225409295 WHGOQECZDMVWHV-UHFFFAOYSA-N 233.315 1.983 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](CN)[C@H]2C1 91304607 GBPFKXPJCJSCBK-HBNTYKKESA-N 240.347 1.838 0 40 BDAB Cc1cn2c(CCC(=O)N(C)C)csc2n1 96476031 ULQUUCVNPQAENW-UHFFFAOYSA-N 237.328 1.725 0 40 BDAB CC(C)(C)[C@@H](O)[C@](C)(Cl)S(C)(=O)=O 96520345 VKXAVTKAYZNAAB-HTRCEHHLSA-N 228.741 1.393 0 40 BDAB O=C(NCc1ccncc1)c1cncc(F)c1 164134222 XEYGOIUQWOGOTC-UHFFFAOYSA-N 231.230 1.546 0 40 BDAB CN(Cc1ccccn1)[C@@H]1CCC[C@@H]2CNC[C@@H]21 248156225 ZEFJJZJDPDVJSI-VHDGCEQUSA-N 245.370 1.902 0 40 BDAB COc1ncc(-c2nc(C)no2)c(C)n1 244986129 JHMBIBIESZNKJG-UHFFFAOYSA-N 206.205 1.152 0 40 BDAB O[C@@H]1C[C@H](C(F)(F)F)C[C@H]2OCC[C@@H]12 252514798 DXCVRTDPBGBLSQ-RULNZFCNSA-N 210.195 1.725 0 40 BDAB CCOc1ccccc1[C@@H]1CNC[C@@H]1CO 396971377 KDXIMIHSZYAWDX-ZYHUDNBSSA-N 221.300 1.381 0 40 BDAB FCC1CN(c2nc3ccccc3[nH]2)C1 390832220 YBJXTPXOQRAWRU-UHFFFAOYSA-N 205.236 1.969 0 40 BDAB CC(=O)[C@@H]1CCN(c2nc(C)cc(C)n2)C1 575607942 SZPYSFVEXPLWAJ-LLVKDONJSA-N 219.288 1.509 0 40 BDAB COc1cccc(CNCc2cc[nH]n2)c1F 585079871 RMFXLTGVTWPEHK-UHFFFAOYSA-N 235.262 1.847 0 40 BDAB CCCCCN1C(=O)C(=O)N(CC(C)C)C1=O 69980784 FGPANYJYTKXMIA-UHFFFAOYSA-N 240.303 1.623 0 40 BDAB O=S(=O)(NC1CC2(CCC2)C1)C1CCC1 882327248 NEMYSEKGBHDPLH-UHFFFAOYSA-N 229.345 1.791 0 40 BDAB Cc1cc(C)n(-c2ncc(Cl)cn2)n1 168160577 VEZKBYYKHLAQFQ-UHFFFAOYSA-N 208.652 1.933 0 40 BDAB CN(CCc1ccccn1)Cc1cnccn1 89346483 ZEUSDXMALDHSCR-UHFFFAOYSA-N 228.299 1.546 0 40 BDAB CNc1ncc(C(=O)NCc2ccncc2)s1 95448438 TUSPNDPRTTUIBM-UHFFFAOYSA-N 248.311 1.510 0 40 BDAB CC(C)CNC(=O)N1CC[C@]2(CCCO2)C1 96051044 DQNVZIUYRDAZTQ-GFCCVEGCSA-N 226.320 1.607 0 40 BDAB Cc1cc(N2CC(Oc3ccncc3)C2)ncn1 1888843335 MZLWRLDTJBKTOY-UHFFFAOYSA-N 242.282 1.448 0 40 BDAB CN1C(=O)N/C(=C\c2ccc(Cl)cc2)C1=O 2019042 RKXCUDAPOQQJHP-TWGQIWQCSA-N 236.658 1.863 0 40 BDAB COC(=O)[C@@H]1CN(Cc2ccccc2)C[C]1C 1560406203 KZNXGKPJMVBMTH-CYBMUJFWSA-N 232.303 1.886 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C(=O)O)C[C@H]2C1 258252418 MPPZAZVZDNQLNZ-CIUDSAMLSA-N 241.287 1.574 0 40 BDAB Cc1ccc(OC[C@H]2CCCN2C)nc1 585655129 SWLSMTJBGKRQOX-LLVKDONJSA-N 206.289 1.863 0 40 BDAB COc1ccc(C2=NC(=O)[C@@](C)(C(C)=O)O2)cc1 5004554 MLCDCEYVXVYODO-CYBMUJFWSA-N 247.250 1.346 0 40 BDAB COC[C@@H](C)NC(=O)c1ccccc1C 5711623 GXAXCXCFASURST-SNVBAGLBSA-N 207.273 1.760 0 40 BDAB NC[C@@H]1CCCN(Cc2ccc(F)cc2)C1 11888344 YUZWLFIRLGSVNF-LBPRGKRZSA-N 222.307 1.996 0 40 BDAB NCCN1CCO[C@@H](c2ccccc2)C1 19729990 JUHWGRNPJSAOJV-GFCCVEGCSA-N 206.289 1.019 0 40 BDAB CC(C)CNc1ncnc2c1ncn2C 1868579 VMPXXCQOQSCUHU-UHFFFAOYSA-N 205.265 1.431 0 40 BDAB COC(=O)c1c(N)cc(F)c(F)c1F 39085573 IUHKRCCZBZOTGU-UHFFFAOYSA-N 205.135 1.473 0 40 BDAB COc1ccc(NC(=O)C(F)(F)F)c(C)n1 127446334 HZLAWSLKDQTPBC-UHFFFAOYSA-N 234.177 1.899 0 40 BDAB COc1ccc(C)cc1N[C@@H]1CC[C@H]1O 585298850 MVNJUYRZLQVCKK-MWLCHTKSSA-N 207.273 1.939 0 40 BDAB C[C@]1(NC(=O)OCc2ccccc2)CCNC1=O 209226867 HXYPOWTXXAFOQX-ZDUSSCGKSA-N 248.282 1.191 0 40 BDAB CCC[C@@H]1Nc2ccccc2S(=O)(=O)N1 20618459 WDAXNFKXCQNXOJ-SNVBAGLBSA-N 226.301 1.517 0 40 BDAB CN(C)C1CCC(Oc2ncc(F)cn2)CC1 585652068 VDYMNIYPFLZMRU-UHFFFAOYSA-N 239.294 1.867 0 40 BDAB O=C(O)[C@H]1CC(=O)N(C2CC2)[C@H]1c1ccccc1 40162864 DFDYQFDORBLAGV-AAEUAGOBSA-N 245.278 1.823 0 40 BDAB O=C(Nc1ccc(-n2cccn2)nc1)C1CC1 40494228 WJGRDPJPXRUUGV-UHFFFAOYSA-N 228.255 1.616 0 40 BDAB NCc1nccn1Cc1ccccc1F 51004169 AYQRDDNIUMGCTN-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB O=c1c2cc(F)ccc2nc2n1CCC2 142707 FCWCQPPXEADXGL-UHFFFAOYSA-N 204.204 1.482 0 40 BDAB O=C(Nc1nncs1)c1cc(Cl)ccn1 21216322 MFDHOQYLSKKVDF-UHFFFAOYSA-N 240.675 1.839 0 40 BDAB C[C@@H](CC(=O)N(C)C)NC(=O)c1ccccc1 32736131 KMBBHFTXAZEVBJ-JTQLQIEISA-N 234.299 1.283 0 40 BDAB CN(Cc1cccnc1)C(=O)c1ccco1 32967304 ASECMUAPIHFNCQ-UHFFFAOYSA-N 216.240 1.947 0 40 BDAB COc1ccc2ncc3c(c2c1)NCCNC3=O 53994734 IIRUTJXADXZUOJ-UHFFFAOYSA-N 243.266 1.399 0 40 BDAB biogenic CN1CCO[C@H](CNCc2ccccc2F)C1 105471663 QNGPLXYDOXNQSN-GFCCVEGCSA-N 238.306 1.246 0 40 BDAB O=C1CSC(=O)N1Cc1cnc(Cl)s1 1399344 DEMRFTRTADBXOE-UHFFFAOYSA-N 248.716 1.992 0 40 BDAB CCCCNC(=O)Nc1ccnn1CC 43467148 RZNSPZDISNHXTR-UHFFFAOYSA-N 210.281 1.825 0 40 BDAB CN(C)CCCNCc1ccc(C(=O)O)o1 8729694 HHWHQVJGPHCFIX-UHFFFAOYSA-N 226.276 1.019 0 40 BDAB CCNC(=O)c1cn(C)c2ccc(F)cc2c1=O 22236119 RGIXOLGGFWKZPB-UHFFFAOYSA-N 248.257 1.427 0 40 BDAB Cc1ccc(CN2[C@H]3CNC[C@H]2COC3)cc1 107060063 ILMABQKNJIXONV-KBPBESRZSA-N 232.327 1.168 0 40 BDAB Cc1nn(C)c(Oc2cccnc2)c1N 36749595 NGYSCRDBGDVWHX-UHFFFAOYSA-N 204.233 1.498 0 40 BDAB in-vitro CCOC[C@@H]1CNCc2cn(CC3CC3)nc21 107491093 IDTGVFZUBURNPN-LBPRGKRZSA-N 235.331 1.516 0 40 BDAB CCN(CC)C(=O)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 103916348 PCZAZFDPMYGWHQ-HHKYUTTNSA-N 237.299 1.052 0 40 BDAB Fc1ccc(CNCc2cc[nH]n2)cc1 36900063 JTYFAIBZKMBGMY-UHFFFAOYSA-N 205.236 1.839 0 40 BDAB N[C@@H](C/C=C/c1ccccc1)CC(=O)O 2575678 BYMYELCZQGMMKN-ZPMKCOPCSA-N 205.257 1.892 0 40 BDAB C[C@H]1CCCN1C(=O)c1ccc(CO)cc1 60249567 AFZYSVZSRFGTOZ-JTQLQIEISA-N 219.284 1.803 0 40 BDAB CC(=O)O[C@H]1[C@H]2[C@H]3S[C@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41 104276092 PJUWVJLCTJNVIF-GWGWXEJPSA-N 222.309 1.544 0 40 BDAB CC(C)[C@H](C)NC(=O)[C@H]1COc2ccccc2O1 57160101 COZIWVUUCQSSFI-GXFFZTMASA-N 249.310 1.987 0 40 BDAB Cc1nn(-c2ccccc2)c(O)c1CCO 100070072 QXLFFPWBUHHRAC-UHFFFAOYSA-N 218.256 1.421 0 40 BDAB Cn1c(=O)cc(C(=O)O)c2cccc(Cl)c21 62152305 NKHHGBMWPTWOOW-UHFFFAOYSA-N 237.642 1.890 0 40 BDAB NC1(CN2CCSCC2)CCCCC1 20257429 XWNOCDVHSRSSCR-UHFFFAOYSA-N 214.378 1.697 0 40 BDAB C[C@@H](OC(=O)c1ccc2ccccc2n1)C(N)=O 3513702 WITUDUILPAYTNS-MRVPVSSYSA-N 244.250 1.265 0 40 BDAB O=C(N[C@@H]1CCc2c(F)cccc21)c1cnn[nH]1 49319213 LKPBBCOCYIUOQF-SNVBAGLBSA-N 246.245 1.361 0 40 BDAB COCC(=O)NC[C@@H]1C[C@]12CCc1ccccc12 87421443 AEJQVTBAHOHWGT-SWLSCSKDSA-N 245.322 1.653 0 40 BDAB NC(=S)c1cncc(Br)c1 4243212 QYDLEPAVFFXKAZ-UHFFFAOYSA-N 217.091 1.478 0 40 BDAB in-vitro Clc1cnn(CCC2OCCO2)c1 97148257 BRVQKJULDCTWRN-UHFFFAOYSA-N 202.641 1.300 0 40 BDAB CNC(=O)Cc1noc(-c2cccc(OC)c2)n1 96469487 OWUQYFKICHGWJH-UHFFFAOYSA-N 247.254 1.034 0 40 BDAB CN1C(=O)C[C@@H](CO)[C@@H]1c1cccc(Cl)c1 68576466 XYPXKAUXYJTSMD-CABZTGNLSA-N 239.702 1.852 0 40 BDAB in-vitro OC[C@H]1CSC[C@H](c2ccccc2)N1 68575697 UWFUIBSJCDOJPV-WDEREUQCSA-N 209.314 1.425 0 40 BDAB in-vitro CNCC(=O)N1CCO[C@H](c2ccccc2C)C1 83889172 YPKDDPIPHMJRLY-ZDUSSCGKSA-N 248.326 1.114 0 40 BDAB C[C@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1 16642644 XEBKEYJYJHXRMW-VIFPVBQESA-N 220.272 1.247 0 40 BDAB COc1ccnc(NC[C@@](C)(O)C(C)C)n1 71902765 FJIKOWMVBRGFKK-LLVKDONJSA-N 225.292 1.304 0 40 BDAB COCCOC(=O)c1nc(C)n2ccccc12 71921517 CWGOLJDUUNWFOJ-UHFFFAOYSA-N 234.255 1.446 0 40 BDAB Cc1cc(CN[C@H](C)Cn2cccn2)no1 69434546 QVKUZNGSJOUXIV-SECBINFHSA-N 220.276 1.358 0 40 BDAB CCOC(=O)CN1CCC(N(CC)CC)CC1 69485840 OWYBHBKFGCOTDS-UHFFFAOYSA-N 242.363 1.356 0 40 BDAB Cn1c(-c2ccc(N)cc2)n[nH]c1=S 17744330 GKQMKDYLBTUXKJ-UHFFFAOYSA-N 206.274 1.727 0 40 BDAB CCCN1CCN(CCOCC)CC1 70979601 CPMXGSPKRRHRNM-UHFFFAOYSA-N 200.326 1.051 0 40 BDAB COC(=O)Cc1ccc(Cl)nc1F 307166812 QBIDVKAYPJAKBJ-UHFFFAOYSA-N 203.600 1.590 0 40 BDAB Cc1cnnn1-c1cccc(C(=O)O)c1 62429904 OCZHDAJDUILOAE-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB COc1ccc(C(=O)NCC(C)C)cc1N 22142147 MRFCFKIZGIGBGR-UHFFFAOYSA-N 222.288 1.663 0 40 BDAB CN1C(=O)[C@@]2(CC=CC(=O)O2)c2ccccc21 26897592 WCRFIPKRABTROM-CYBMUJFWSA-N 229.235 1.361 0 40 BDAB O=C(O)Cc1cnc(-c2ccc(F)cc2)[nH]c1=O 22123965 ZFAXYPMRWFSFKB-UHFFFAOYSA-N 248.213 1.203 0 40 BDAB N[C@@H]1CCN(CC2(c3ccccc3)CC2)C1 33426907 XUFNKVWMPLHBHB-CYBMUJFWSA-N 216.328 1.751 0 40 BDAB CCOC(=O)c1cccc(O[C@@H]2CCCNC2)c1 38580813 WMAWGAIHPPOTLD-CYBMUJFWSA-N 249.310 1.994 0 40 BDAB CC(=O)N[C@H]1CCCC[C@H]1N(CCN)C(C)C 79405692 CIHCWDAEEWKLMH-QWHCGFSZSA-N 241.379 1.103 0 40 BDAB Cc1ccc(O)c(NC(=O)c2cc(N)nn2C)c1 72338209 XKAKEDGPUINGDM-UHFFFAOYSA-N 246.270 1.269 0 40 BDAB O=S(=O)(C1CC1)N1CCc2ccccc21 38678623 ZOCYESLLFYHMKW-UHFFFAOYSA-N 223.297 1.541 0 40 BDAB NC(=O)c1cc(N)c(N2CCCC2)c(Cl)c1 70462638 ZOLDCPDFYPPJRX-UHFFFAOYSA-N 239.706 1.621 0 40 BDAB Fc1cccc(CNC[C@@H]2CCCN2)c1 72202925 YDAFAKBGAQYRFL-LBPRGKRZSA-N 208.280 1.667 0 40 BDAB CCCC(=O)N1CCCC[C@H]1c1nncn1C 72361198 KIMWRWHQLWWIRB-JTQLQIEISA-N 236.319 1.669 0 40 BDAB CN1CCN(CCC[C@@H]2CCCNC2)CC1 43591700 IOOZHVUUMQVJIO-ZDUSSCGKSA-N 225.380 1.014 0 40 BDAB NNCCc1cc(F)cc(C(F)(F)F)c1 199543275 BLTGKMMNERJSTG-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB NCCc1nc(C2CC2)n2c1CCCC2 83986044 PJWORTZMFWHFMN-UHFFFAOYSA-N 205.305 1.598 0 40 BDAB COc1cccc(C(=O)N2C[C@@H]3CCC[C@H]3C2)n1 89471517 IEUHSUICZMPAJD-QWRGUYRKSA-N 246.310 1.962 0 40 BDAB C[C@H]1CN(C(=O)c2ccncc2F)C[C@H](C)N1 86316818 DBVZYWLFNMGABH-IUCAKERBSA-N 237.278 1.043 0 40 BDAB CS(=O)(=O)N1CCC[C@@H]1c1ccc(O)cc1 95399829 RDJWJOONWSEMHN-LLVKDONJSA-N 241.312 1.489 0 40 BDAB CC(C)(C)OC(=O)N1CSCC[C@H]1C(=O)O 95836237 BXVMDHQHMAEZRG-ZETCQYMHSA-N 247.316 1.771 0 40 BDAB CCS(=O)(=O)C[C@H](O)c1ccc(C)cc1 96510013 VSEKBZWCEISSBS-NSHDSACASA-N 228.313 1.463 0 40 BDAB Cc1cccc(C(=O)N2CC[C@H]3NC(=O)C[C@H]32)c1 96245656 HJGOEJJBFJSQTC-VXGBXAGGSA-N 244.294 1.098 0 40 BDAB COC[C@@H](N[C@@H]1CC(=O)N(C2CC2)C1)C(C)C 90182125 SJNIRGLWSDIWDS-ZYHUDNBSSA-N 240.347 1.010 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@H]1CCn2cncc2C1 96785909 YPYWTJPPEWKECY-RYUDHWBXSA-N 247.342 1.847 0 40 BDAB CCCCNC(=O)C(=O)NCc1cccc(C)c1 243181630 JWMGKAUQKFYNOJ-UHFFFAOYSA-N 248.326 1.528 0 40 BDAB CCn1cc(CNCCCCO)c(C)n1 256050601 FRTCVDUQKHMCOJ-UHFFFAOYSA-N 211.309 1.074 0 40 BDAB CCOC(=O)c1c(N)ncn1-c1ccc(F)cc1 256054517 WQLRVYICAIVLAP-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB CCCNCc1cn(C)nc1C(F)(F)F 256053359 RDHIARSEPLDUPS-UHFFFAOYSA-N 221.226 1.939 0 40 BDAB CCn1ncc(CNc2ccn(C)n2)c1F 256053135 QDVWVIOPVNDRGV-UHFFFAOYSA-N 223.255 1.388 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)[C@H]1C[C@H]1C)C2 575404049 PJQKCQCDGZBKOY-UTLUCORTSA-N 241.356 1.375 0 40 BDAB Cc1ccnc(-n2cc(C(=O)O)cn2)c1 43561893 FVTFPYAYTYYPTK-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB COC(=O)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 62494879 IXSGVZYMCKOUAM-UWVGGRQHSA-N 220.224 1.661 0 40 BDAB Cc1noc(C)c1CN[C@@H](C)[C@@H](C)C(=O)O 86302723 OQWYVBHLKQMZBB-RQJHMYQMSA-N 226.276 1.490 0 40 BDAB CC(=O)c1cccc(F)c1S(C)(=O)=O 169807113 BTWMBSAGODGXDD-UHFFFAOYSA-N 216.233 1.432 0 40 BDAB CC[C@H](C)C(=O)N[C@](C)(CC)CC(=O)O 96480198 QXZUARYVSUERGZ-GZMMTYOYSA-N 215.293 1.792 0 40 BDAB N[C@]12C[C@@H]1CCN(Cc1ccccc1)C2 106181576 XOWCDVZSWMNBHV-STQMWFEESA-N 202.301 1.610 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](N)[C@H]2C[C@@H]21 258014422 NIENFTKLMSKBJA-VGMNWLOBSA-N 212.293 1.343 0 40 BDAB CCCN1C(=O)S/C(=C\C(=O)O)C1=O 1239573 AVKQRVWJCAALFZ-PLNGDYQASA-N 215.230 1.060 0 40 BDAB CN1CCC[C@H]1C(=O)Nc1ccccc1 5921189 MBYHXRROGKESQT-NSHDSACASA-N 204.273 1.719 0 40 BDAB CCOc1ccc(/C=C2\C(=O)N=C(N)N2C)cc1 19799590 ALGHOAJOOIRKOR-DHZHZOJOSA-N 245.282 1.213 0 40 BDAB COP(=O)(OC)O/C(C)=C\C(=O)N(C)C 1587404 VEENJGZXVHKXNB-SREVYHEPSA-N 237.192 1.396 0 40 BDAB O=C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@](Br)([C@H]1[C@H]35)[C@@H]24 245283735 ONLMMKWZAHZSBP-PBRFUBOZSA-N 239.112 1.851 0 40 BDAB C[C@H]1CN(C(=O)[C@@H](N)c2ccccc2)C[C@@H](C)O1 19512993 HJMJZDVMWMDIGL-LOWVWBTDSA-N 248.326 1.322 0 40 BDAB in-vitro CC(C)(C)n1ncc2c(=O)[nH]c(NC3CC3)nc21 68880754 MUKCOFQXYWJFRQ-UHFFFAOYSA-N 247.302 1.449 0 40 BDAB COc1ccc(C)cc1N[C@H]1CC[C@H]1O 585298848 MVNJUYRZLQVCKK-GXSJLCMTSA-N 207.273 1.939 0 40 BDAB CC[C@H](C(=O)O)[S@@](=O)c1ccc(C)cc1 40955446 WHZFEMFXJCAZJS-MEBBXXQBSA-N 226.297 1.966 0 40 BDAB COc1ccc(CC(=O)NC(C)C)cc1 325238 GWPURNRNXJZZBF-UHFFFAOYSA-N 207.273 1.762 0 40 BDAB O=C(CC[C@H]1CCCO1)NC[C@H]1CCCO1 40073341 IBNBEFSEMTVQRU-GHMZBOCLSA-N 227.304 1.241 0 40 BDAB Oc1nnc(-c2ccc(Br)o2)o1 20358059 ONIURGKLVHPEJL-UHFFFAOYSA-N 231.005 1.798 0 40 BDAB [C-]#[N+]c1c(N)cc(N)nc1Br 100931131 PPHPMLLMRNSVNV-UHFFFAOYSA-N 213.038 1.559 0 40 BDAB CC(C)NC(=O)c1ccc2n1CCN[C@H]2C 32626972 LIRIWSUNPZLBEM-VIFPVBQESA-N 221.304 1.291 0 40 BDAB in-vitro COC(=O)C(C)(C)NC(=O)c1occc1C 23176664 GVYHPYVRYHFYFM-UHFFFAOYSA-N 225.244 1.269 0 40 BDAB Cc1ccnc(N2CCC(CCC(=O)O)CC2)n1 61858590 ZWFBKIJWURGRIR-UHFFFAOYSA-N 249.314 1.866 0 40 BDAB CCOC(=O)c1ccc(N)cc1C(=O)OCC 1674990 MPCAOTRSCWFYIJ-UHFFFAOYSA-N 237.255 1.622 0 40 BDAB CCCC(=O)OC[C@H]1COCOC1(C)C 1677490 QVQXVEGXRBHORW-SECBINFHSA-N 216.277 1.729 0 40 BDAB O=C(NCCNCc1ccccn1)c1ccco1 4245186 MOPVPODYOKJSKA-UHFFFAOYSA-N 245.282 1.194 0 40 BDAB CC[C@H](C)n1ncc2c(N(C)C)ncnc21 6412408 VQAYSIOAZNZKRE-QMMMGPOBSA-N 219.292 1.863 0 40 BDAB CCCc1[nH]c2nc(C)nn2c(=O)c1Cl 101418910 UACPLYYGTYWERO-UHFFFAOYSA-N 226.667 1.332 0 40 BDAB Fc1cccc(O[C@@H]2C[C@H]3CNCCN3C2)c1 107915981 NOXHOBVVJWJJLT-WCQYABFASA-N 236.290 1.251 0 40 BDAB C[C@H](NC[C@H]1CN2CCC[C@@H]2CO1)C(C)(C)C 95421919 KIRVRSRUXYZZDN-XQQFMLRXSA-N 240.391 1.874 0 40 BDAB CC(C)N(C)[C@@H]1CCCC[C@H]1NCCO 101676558 BKJJZGNQAKTVIZ-VXGBXAGGSA-N 214.353 1.220 0 40 BDAB CCCNC(=O)NC[C@@H]1Cc2ccccc2O1 28406656 ODXFRGYSGKBWKS-NSHDSACASA-N 234.299 1.699 0 40 BDAB COc1ccc2oc(=O)cc(CN)c2c1 45918563 IMUYIACEJDEDGW-UHFFFAOYSA-N 205.213 1.260 0 40 BDAB CC(C)NC(=O)COc1cccc(CN)c1 22149508 KTDMXJJZGRGEQE-UHFFFAOYSA-N 222.288 1.049 0 40 BDAB CCOC(=O)N1[C@@H]2CC[C@H](C2)N1C(=O)OCC 100341787 TUEQNNCNWZESSI-RKDXNWHRSA-N 242.275 1.753 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)c2cc(F)cc(F)c21 62712403 VFZRRPDPDGYLAA-ZETCQYMHSA-N 241.193 1.500 0 40 BDAB O=C(Cn1ccccc1=O)NC1CCCCC1 12980525 RXJAZKWQBLKXAB-UHFFFAOYSA-N 234.299 1.297 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1ccc(F)cc1F 62713194 JRGIOEFELDEYJX-XCBNKYQSSA-N 213.183 1.234 0 40 BDAB COc1ccc(C(=O)NCC2CC2)cc1N 20155954 RDMQGNGVVFNEDC-UHFFFAOYSA-N 220.272 1.417 0 40 BDAB CN(C)Cc1nc2ccc(C(=O)O)cc2[nH]1 63012056 GKBWHEYFDCUTGQ-UHFFFAOYSA-N 219.244 1.323 0 40 BDAB CCn1cc(NC(=O)NC2CCCC2)cn1 48954232 URESREXVHGCAKV-UHFFFAOYSA-N 222.292 1.967 0 40 BDAB C[C@H](NC(=O)NC[C@H]1CCCO1)c1cccnc1 13331914 GHESFEFPONFTSX-CMPLNLGQSA-N 249.314 1.621 0 40 BDAB COc1cccc([C@@H](C)N[C@@H](C)C(=O)O)c1 49353630 LSUOBAXKFNQWLJ-BDAKNGLRSA-N 223.272 1.819 0 40 BDAB CC(C)N1CCC[C@@H](C(=O)NCC2CC2)C1 65588278 ZARXNPGJPAKMOY-GFCCVEGCSA-N 224.348 1.633 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccc2c(c1)OCO2 14254199 LCCZPAHAWOOASL-ZETCQYMHSA-N 243.284 1.026 0 40 BDAB CCOC(=O)C1=C(C)NC(=N)N[C@H]1c1ccco1 408731762 PPSYPLAWVKTTJO-JTQLQIEISA-N 249.270 1.285 0 40 BDAB C[C@@H]1CCC[C@@H](C)N1NC(=S)NC1CC1 15348257 NZHCSTAFMNHJKM-RKDXNWHRSA-N 227.377 1.791 0 40 BDAB CC(C)NC(=O)N1CCC[C@H](C2OCCO2)C1 69302131 YUKBCAKANJEXAU-JTQLQIEISA-N 242.319 1.189 0 40 BDAB CC(C)OCCN[C@H](C)[C@H](C)n1cccn1 69632228 MTUSFQZZHYOOJT-NEPJUHHUSA-N 225.336 1.847 0 40 BDAB CC(C)C[C@@H](C)NC(=O)[C@@]1(C)CCCN1 70618709 FKRKATBGXZXWFJ-ZYHUDNBSSA-N 212.337 1.679 0 40 BDAB CC(=O)NCc1ccc([C@@H]2CCCN2)o1 95829683 FITDSXOCNDKUDE-JTQLQIEISA-N 208.261 1.340 0 40 BDAB in-vitro COc1ccc(Cc2c(O)nc[nH]c2=O)cc1 8829114 BZOYUGBBHFLYKE-UHFFFAOYSA-N 232.239 1.075 0 40 BDAB O=C(c1ccc2cc[nH]c2c1)N1CCCO1 97083470 CMGOFRFEBGZGFQ-UHFFFAOYSA-N 216.240 1.945 0 40 BDAB COc1ccc([C@@H]2C[C@@H]2C(=O)O)c(OC)c1 20392295 YVBOWLOUHUYQFS-UWVGGRQHSA-N 222.240 1.892 0 40 BDAB COC(=O)c1c2n(c(=O)c3oc(C)cc13)CCC2 26897284 HDYOSEOUPGWXAC-UHFFFAOYSA-N 247.250 1.636 0 40 BDAB Cc1c(N)cccc1C(=O)N1C[C@H](C)O[C@H](C)C1 21966031 NLGGVVIYNSQYFM-AOOOYVTPSA-N 248.326 1.827 0 40 BDAB COc1ccc(CN2CCC[C@H]2C(N)=O)cc1 122566116 CRTYLDRABKGZEG-LBPRGKRZSA-N 234.299 1.145 0 40 BDAB COC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C 34501124 WAXXSDTVMDEILX-ZETCQYMHSA-N 217.265 1.415 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@]2(C)C1 536949789 ZWRPWJNRJXPIGA-CABZTGNLSA-N 226.320 1.463 0 40 BDAB CN(C)C(=O)c1cc(C(C)(C)C)nn1C 77678451 RSZVOJTULBEKBP-UHFFFAOYSA-N 209.293 1.419 0 40 BDAB CCN(CC)CCOc1cncc(N)c1 122575328 DRUZDXPTDDOTSI-UHFFFAOYSA-N 209.293 1.384 0 40 BDAB CCn1nccc1C(=O)NCc1ccccc1F 38547286 NCNSPUBCBDBNLM-UHFFFAOYSA-N 247.273 1.972 0 40 BDAB COCC(=O)Nc1ccc(C)cc1CN(C)C 72840327 FVURLNCTJFVPEZ-UHFFFAOYSA-N 236.315 1.642 0 40 BDAB Cc1ncncc1-c1nnc(-c2ccccn2)o1 216614356 LISNJDYYDXRJKS-UHFFFAOYSA-N 239.238 1.897 0 40 BDAB CN1CCN(C(=O)C2CC2)[C@@H](c2ccccc2)C1 32819220 DIPVVZASWZGHOM-CQSZACIVSA-N 244.338 1.912 0 40 BDAB C=Cc1ccccc1NC(=O)/C=C\C(=O)O 31624127 QMTYSAGVBYXBSG-FPLPWBNLSA-N 217.224 1.909 0 40 BDAB CCNC[C@H](O)c1cncc(Br)c1 122887970 ZCARCZSLZIFMED-VIFPVBQESA-N 245.120 1.487 0 40 BDAB O=c1[nH]c(=O)c2c3c(sc2[nH]1)CCCCC3 70451594 ZSGCSUCBUCELHV-UHFFFAOYSA-N 236.296 1.547 0 40 BDAB CC(=O)N1CCCC[C@@H]1c1cccnc1N 72212450 PIORCWGHRNBLTK-LLVKDONJSA-N 219.288 1.737 0 40 BDAB c1cnc(Nc2nccc([C@@H]3CCNC3)n2)nc1 72354552 NNGLQWJWTICHTA-SECBINFHSA-N 242.286 1.087 0 40 BDAB O=C1C[C@H](C(F)(F)F)C[C@H]2OCC[C@@H]12 225605669 XGJAFURAFKOOSW-VMHSAVOQSA-N 208.179 1.933 0 40 BDAB NCC(=O)Cc1cccc(Br)c1 82351158 HSLZLXFUXJJVLT-UHFFFAOYSA-N 228.089 1.519 0 40 BDAB COc1ccc(C(=O)N2CC[C@H](O)C2)c(C)c1 85378144 LVYAVBOTPXZZHP-JTQLQIEISA-N 235.283 1.210 0 40 BDAB CCNC(=O)c1cc(N)ccc1N(C)C 40292362 VVEZIFSWNJJVLF-UHFFFAOYSA-N 207.277 1.085 0 40 BDAB c1ccc2c(c1)CCC[C@]21COCCN1 83344041 MWVJFPJJSLDRLY-ZDUSSCGKSA-N 203.285 1.838 0 40 BDAB CC[C@@H](C)NC(=O)Cn1ncc2c1CCCC2 195573700 FGGCVVXEUQGJGT-SNVBAGLBSA-N 235.331 1.677 0 40 BDAB C[C@@H](O)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 238855885 TVHFAMBAPYXUCM-RGOKHQFPSA-N 227.304 1.623 0 40 BDAB N[C@H]1CCc2nnc(-c3ccc(F)cc3)n2C1 95882042 DKKLHJPVCAKOMY-JTQLQIEISA-N 232.262 1.358 0 40 BDAB CNc1n[nH]c(N)c1C(=O)Nc1ccc(C)cc1 96136853 XWNCBPROSFDNQP-UHFFFAOYSA-N 245.286 1.594 0 40 BDAB Cc1nnc(NC(=O)N[C@]2(C)CCOC2)s1 95439464 DECRXNNXCABNHK-SECBINFHSA-N 242.304 1.147 0 40 BDAB COc1cccc2c1C[C@H](CO)N(C)C2 95470431 KONKAKAQKXKOCP-SNVBAGLBSA-N 207.273 1.044 0 40 BDAB CCOCC(=O)Nc1n[nH]c(CC)c1C 95431061 FJYBEOYUNWHZDW-UHFFFAOYSA-N 211.265 1.256 0 40 BDAB COc1nn(C)cc1NCc1cn(C)nc1C 256053560 RYBIKDDHNGBDMO-UHFFFAOYSA-N 235.291 1.083 0 40 BDAB Cc1c(O)c(=O)ccn1CC1CC(C)C1 575410956 UAIZGZYHTGVNMM-UHFFFAOYSA-N 207.273 1.908 0 40 BDAB COc1cc(N)cc(C(F)(F)F)c1CO 585672990 XCEJPTNQHKAZHU-UHFFFAOYSA-N 221.178 1.789 0 40 BDAB CCCn1cc(N)c(C(=O)N2CCCC2)n1 685936530 DDWCAPXEFBQQFE-UHFFFAOYSA-N 222.292 1.111 0 40 BDAB Cc1cccc(C2(C(=O)O)CC(=O)C2)c1C 685936955 DJQAIAHLPGNIOA-UHFFFAOYSA-N 218.252 1.989 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(CN)C1 72208612 UOJGCKCHNCCMSV-JOYOIKCWSA-N 226.320 1.592 0 40 BDAB Cn1cc(C(=O)O)c2ccc(Cl)nc21 953057001 UKSPUAONGOYFHC-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB Cc1nc(CNC(=O)c2cc[n+]([O-])cc2)cs1 48606823 PHBIBBRSYPMMJI-UHFFFAOYSA-N 249.295 1.015 0 40 BDAB CSCC(=O)NC(=O)N[C@H]1CCCC[C@@H]1C 47895697 FBGQMKDSBOEKOF-IUCAKERBSA-N 244.360 1.754 0 40 BDAB CC(C)c1cc(NC(=O)[C@H](C)n2cncn2)[nH]n1 76965630 CIGONVDCCYUXJC-QMMMGPOBSA-N 248.290 1.324 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CN[C@H]2C(C)(C)C1 95630804 JHFGTUJMJRBKRC-NXEZZACHSA-N 240.347 1.851 0 40 BDAB in-vitro NNc1ccc(SC(F)(F)F)cn1 95918417 GEAYNVRWHFRLPW-UHFFFAOYSA-N 209.196 1.979 0 40 BDAB Cn1nc(C2CCCCC2)c(C(N)=O)c1N 96102794 IKUXBEAMCJRXST-UHFFFAOYSA-N 222.292 1.149 0 40 BDAB N[C@@H]1CCN(C(=O)CCc2ccc(F)cc2)C1 95971458 MRFNBTAWOSECCB-GFCCVEGCSA-N 236.290 1.318 0 40 BDAB O=C(NCc1c(F)cccc1F)C1CC1 1888864351 RKRNGUGZJPTZCQ-UHFFFAOYSA-N 211.211 1.991 0 40 BDAB Cc1ccccc1CN1C(=O)C=CC1=O 20200 RNLXKYIBZIQMGK-UHFFFAOYSA-N 201.225 1.420 0 40 BDAB CC(C)(F)C(=O)N[C@@H]1CSC1(C)C 306481387 KCRFIVWRBXKDKC-ZCFIWIBFSA-N 205.298 1.745 0 40 BDAB O=C(O)/C=C/c1ccc(/C=C/C(=O)O)s1 5514139 FHZOVGZTZSYHJD-GGWOSOGESA-N 224.237 1.944 0 40 BDAB CSCC[C@H](O)CNC(=O)NC1CCCC1 1775967083 DUJVCZDKAMOIIX-JTQLQIEISA-N 246.376 1.342 0 40 BDAB CC(C)c1ccc(C=C(C(N)=O)C(N)=O)cc1 5633605 ZASSPRPCKGLQII-UHFFFAOYSA-N 232.283 1.164 0 40 BDAB O=C(Cc1ccc(F)cc1)N1CCC[C@H](O)C1 12919879 FVDKBULAKBURJD-LBPRGKRZSA-N 237.274 1.352 0 40 BDAB CCOc1ccc(NC(=O)[C@H]2CCCN2)cc1 19409040 FCDIGHCGJHTCJX-GFCCVEGCSA-N 234.299 1.776 0 40 BDAB CNC(=O)c1nc(Cl)ccc1Cl 19965741 AEDJOKPPDWJKHO-UHFFFAOYSA-N 205.044 1.748 0 40 BDAB C/C=C(\C)C1(CCC)C(=O)NC(=O)NC1=O 1710385 MSRRTOILHOOSTG-FNORWQNLSA-N 224.260 1.105 0 40 BDAB Cc1ccc([C@@H](O)CNC(C)(C)C)cn1 4869776 KCAFWXNNIKJFBA-NSHDSACASA-N 208.305 1.812 0 40 BDAB O=C(NCc1ccco1)[C@H]1CCc2[nH]cnc2C1 225509646 QFXNYRTWCFDCIM-VIFPVBQESA-N 245.282 1.424 0 40 BDAB CN(C)c1ccc(NC(=O)c2ccoc2)cn1 22327180 LJWHPWGAHDICSE-UHFFFAOYSA-N 231.255 1.993 0 40 BDAB C[C@@H]1CN(CC(=O)Nc2ccccc2)C[C@@H](C)O1 14194898 VBCPUBPXAKQFMO-VXGBXAGGSA-N 248.326 1.734 0 40 BDAB O=S(=O)(NCC1CCC1)c1cccs1 30360198 LGASNOKDDNNFQR-UHFFFAOYSA-N 231.342 1.827 0 40 BDAB CNC(=O)CN1CCC[C@H]1CCc1ccccc1 52106039 REJYYIHNOYLISC-AWEZNQCLSA-N 246.354 1.830 0 40 BDAB O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccoc1 22145828 YIJGOMNGXUWPBP-LLVKDONJSA-N 245.234 1.835 0 40 BDAB CC(C)c1nccn1-c1ncc(F)cn1 1775966194 UHLDFPJETPLDND-UHFFFAOYSA-N 206.224 1.925 0 40 BDAB Cc1noc(C)c1CN1CCSCC1 20219176 VJKBWGVCLNUQGK-UHFFFAOYSA-N 212.318 1.840 0 40 BDAB CCCSc1n[nH]c(=O)n1CCCOC 40456973 ROVURDCWJYRFIO-UHFFFAOYSA-N 231.321 1.110 0 40 BDAB CC(=O)NCCNc1ncnc2ccc(C)cc12 32540939 ZCKISNWITVTJMN-UHFFFAOYSA-N 244.298 1.486 0 40 BDAB COC[C@@H](C)NC(=O)c1cn(C)c2ccccc12 21187900 YYIRACUGJHWKDE-SNVBAGLBSA-N 246.310 1.943 0 40 BDAB COc1ccc(CN2CCC(=O)NC2=O)cc1C 517854 AZUOODLTHFWYQU-UHFFFAOYSA-N 248.282 1.446 0 40 BDAB biogenic COc1ccccc1NC(=O)NC1CC1 377539 SEOWUPSPKACEES-UHFFFAOYSA-N 206.245 1.979 0 40 BDAB Cc1ccc(C)c(N2C(=O)CC(=O)NC2=O)c1 103698290 FWTKQGSHQFVCDI-UHFFFAOYSA-N 232.239 1.276 0 40 BDAB Fc1cccc(COC[C@H]2CCNC2)c1 42771900 BKJHBGREGLSIQO-NSHDSACASA-N 209.264 1.952 0 40 BDAB COc1cc(C[C@@H]2CCNC2)cc(OC)c1 42784207 GWUAELDIEVLACQ-JTQLQIEISA-N 221.300 1.856 0 40 BDAB in-vitro COC(=O)COc1ccc([C@H](C)N)cc1OC 37698399 WPUHTZVSIKCAJR-QMMMGPOBSA-N 239.271 1.267 0 40 BDAB CC(C)(O)CNc1c(N)cnc2ccccc12 34421035 LHBODUUXCWHZLN-UHFFFAOYSA-N 231.299 2.000 0 40 BDAB in-vitro Cc1cc(NC(=O)NCCO)ccc1F 78402553 LYYYVYLVKWQNCA-UHFFFAOYSA-N 212.224 1.248 0 40 BDAB Cc1ccc(NC(=O)CC(N)=S)c(C)c1 2641162 XMIYGFOSSBVXSX-UHFFFAOYSA-N 222.313 1.918 0 40 BDAB O=C(NCCC1=CCCCC1)C(=O)NC1CC1 3666297 UHCMPRMRRSAASC-UHFFFAOYSA-N 236.315 1.272 0 40 BDAB Cc1cc(NC[C@@H]2CCCO2)n2ncnc2n1 35121223 TXFOMBNUZRXCRG-VIFPVBQESA-N 233.275 1.024 0 40 BDAB COc1cc(CNC(=O)[C@H]2C[C@@H]2C)ccn1 26004058 NACNJGXIWIIHJY-WPRPVWTQSA-N 220.272 1.362 0 40 BDAB CC[C@]1(c2ccccc2)SC(N)=NC1=O 8612668 ACMHWMJIDOXZNF-LLVKDONJSA-N 220.297 1.880 0 40 BDAB Cc1[nH]c(=O)ncc1CCOCc1ccccc1 8649842 OKWHYXLGPRQAKJ-UHFFFAOYSA-N 244.294 1.838 0 40 BDAB CCN(CC)CC(=O)Nc1ccc(C)cc1N 8703607 TXPTXXSEIXLGEC-UHFFFAOYSA-N 235.331 1.858 0 40 BDAB O=C(Nc1ccc(F)cn1)[C@@H]1CCOC1 103014550 UKKIJZSLVGXDIZ-SSDOTTSWSA-N 210.208 1.196 0 40 BDAB CCOC(=O)N1CCc2nc(N)sc2CC1 22048923 DUEWMTQRCZUXNM-UHFFFAOYSA-N 241.316 1.282 0 40 BDAB in-vitro COc1ccc(NC(=O)NC2CCNCC2)cc1 22169475 CZTUIORZGGOJRN-UHFFFAOYSA-N 249.314 1.569 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@H](C1)C(C)(C)[C@@H]2O 108624853 OUJMBGMVGVPNDF-PTRXPTGYSA-N 211.305 1.262 0 40 BDAB C=CC(=O)N1CCN(Cc2ccco2)CC1 37829347 QUJBUVYMFHBRPE-UHFFFAOYSA-N 220.272 1.110 0 40 BDAB COC[C@@H](C)NC(=O)c1ccc(OC)c(F)c1 48273442 DWMUKOIWCFBTJN-MRVPVSSYSA-N 241.262 1.599 0 40 BDAB OC[C@@H]1CNC[C@H]1c1cccc(Cl)c1 105639324 DXYYAFINPZAKJE-ONGXEEELSA-N 211.692 1.635 0 40 BDAB Cc1ccc(CN2C[C@H]3C[C@]3(N)C2)s1 107062200 ORINDZCBBJXHQO-KOLCDFICSA-N 208.330 1.590 0 40 BDAB NC(=S)/C(=C\c1ccccc1O)C(=O)O 3407342 QIKZKJFWFMPDKH-FNORWQNLSA-N 223.253 1.146 0 40 BDAB CC[C@H](C)NC(=O)Cc1ccc2c(c1)OCCO2 12931392 ODPYAXVDFIMZSI-JTQLQIEISA-N 249.310 1.915 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1cccs1 48903342 DKKJJLRZZPRVSY-ZCFIWIBFSA-N 205.304 1.358 0 40 BDAB CCN(CC)C(=O)NC(=S)c1cccnc1 408732184 PAVAYJOGQQSKOZ-UHFFFAOYSA-N 237.328 1.809 0 40 BDAB COC(=O)[C@]1(C)Cc2ccc(C)cc2C(=O)O1 5033554 CQSLYJQKAFISLC-ZDUSSCGKSA-N 234.251 1.640 0 40 BDAB CC(=O)OCN1C(=O)C(=O)c2cc(C)ccc21 4555284 XYKNTQABAWPOFW-UHFFFAOYSA-N 233.223 1.045 0 40 BDAB Cn1cc(CNc2cnc3c(c2)COCC3)cn1 95464348 GVGUGLJEHRLYIZ-UHFFFAOYSA-N 244.298 1.500 0 40 BDAB O=C(O)COc1ccc(-c2ccno2)cc1 62710038 SYAHFXGOGBQXKZ-UHFFFAOYSA-N 219.196 1.805 0 40 BDAB C[C@H]1COCCN1C(=O)c1c[nH]c2ncccc12 63768934 KTAYFGMXNDPYBG-VIFPVBQESA-N 245.282 1.424 0 40 BDAB C[C@@H]1CCCN(C(=O)c2ccsc2)[C@H]1CN 69726135 KBAZJDVDNLAWNF-KOLCDFICSA-N 238.356 1.948 0 40 BDAB CC(C)(C)OC(=O)N1CC2(C[C@H](O)CCO2)C1 96986471 MARFMSGANKPOFT-SECBINFHSA-N 243.303 1.147 0 40 BDAB O=C(O)[C@H]1CCCN1Cc1ccccn1 8699075 JXAKWFRDECJWGV-SNVBAGLBSA-N 206.245 1.131 0 40 BDAB Cc1ccc(NC(=O)[C@H](N)C(C)C)cc1 19470618 XSJMNAKURPQNGA-LLVKDONJSA-N 206.289 1.917 0 40 BDAB Cc1ccc(C)c(CC(=O)Nc2nncn2C)c1 97379672 MPRJTCQZXNDDAR-UHFFFAOYSA-N 244.298 1.613 0 40 BDAB O=C(O)c1nc(C2=Cc3ccccc3OC2)no1 62716592 YWTIPFQRQXPPJR-UHFFFAOYSA-N 244.206 1.701 0 40 BDAB CC1CCN(S(=O)(=O)N[C@@H](C)C(C)C)CC1 23016903 PYJAJLXARYHHLJ-NSHDSACASA-N 248.392 1.597 0 40 BDAB Nc1ccc(-c2nncn2C2CC2)cn1 63216346 OOASMLRVZWTTQW-UHFFFAOYSA-N 201.233 1.257 0 40 BDAB COC(=O)C1=CCCN1C(=O)OC(C)(C)C 66339145 WGLBHPHVXHFWDE-UHFFFAOYSA-N 227.260 1.684 0 40 BDAB CCOC(=O)[C@H]1CNc2ccccc2C1 39224176 IMYBDEJFQKEDAV-SNVBAGLBSA-N 205.257 1.834 0 40 BDAB C[C@@H]1CN(CC(=O)c2ccc(F)cc2)CCO1 37332778 MWJRUFGMBDDOTN-SNVBAGLBSA-N 237.274 1.729 0 40 BDAB COC(=O)CC[C@@H]1CCC(=O)N(C)CC1 217778951 LYOOADKADSTSNM-VIFPVBQESA-N 213.277 1.198 0 40 BDAB c1cc(C2CCN(CC3CC3)CC2)[nH]n1 72350799 OWEHYMFGZVPZPY-UHFFFAOYSA-N 205.305 1.999 0 40 BDAB c1cc2nnnn2nc1NCC(C1CC1)C1CC1 78518277 OUSSWIXTISBDQP-UHFFFAOYSA-N 244.302 1.367 0 40 BDAB NC[C@H]1C[C@@]12CCOc1ccc(F)cc12 218683228 XXSNIODYNIZWCE-PELKAZGASA-N 207.248 1.825 0 40 BDAB O=c1ccc([C@@H](O)c2ccccc2)c[nH]1 72225656 KEXYAHYKKXKTPI-LBPRGKRZSA-N 201.225 1.457 0 40 BDAB CC[C@@H](C)[C@H](NCc1cnc(C)nc1)C(=O)O 218752498 BHRVIWOFBZJKIJ-KCJUWKMLSA-N 237.303 1.374 0 40 BDAB c1nc(C[C@H]2CCCNC2)cc(N2CCCC2)n1 72386391 UUXHNMKNVPDRBS-GFCCVEGCSA-N 246.358 1.619 0 40 BDAB CCOC(=O)c1nc(CC(C)(C)C)no1 82673421 LNSPGRQXXFQBOP-UHFFFAOYSA-N 212.249 1.835 0 40 BDAB CS(=O)(=O)c1cccc(C2(N)CCC2)c1 83048166 JEBXGBNQLSUSOO-UHFFFAOYSA-N 225.313 1.428 0 40 BDAB C[C@@H](N)COc1nn(C)c2ccccc12 225774503 CSIDZTFIVQEZOW-MRVPVSSYSA-N 205.261 1.299 0 40 BDAB C[C@@H](N)CN1CCC(N2CCCCC2)CC1 48551208 YAYMXMVGKIKCOC-GFCCVEGCSA-N 225.380 1.284 0 40 BDAB CC[C@H](N)C(=O)Nc1ccc(C)nc1C 87152340 XSCZHKPFGOTFEL-VIFPVBQESA-N 207.277 1.374 0 40 BDAB O=C1C[C@@H](c2ccc3c(c2)COC3=O)CCN1 199772863 JLGOOXNUCJSHOZ-VIFPVBQESA-N 231.251 1.351 0 40 BDAB COc1cc(OC)c([C@H](C)NN)c(OC)c1 82540438 HNELVEWGNZCKAX-ZETCQYMHSA-N 226.276 1.237 0 40 BDAB C[C@@H](NN)c1cc(F)c(F)c(F)c1F 199534971 VQHVSIQVGNANRQ-GSVOUGTGSA-N 208.158 1.767 0 40 BDAB Cc1ccccc1Cn1cnc(CO)c1 235795282 DUYWYMNJMHVIJE-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB C1CC(N2CC[C@@]3(CCOC3)C2)CCO1 96051059 WMUSSPCVQOEZOQ-GFCCVEGCSA-N 211.305 1.278 0 40 BDAB COc1cccc([C@]2(C)CNCCO2)c1 96526561 WDMYNACHTAJTPT-LBPRGKRZSA-N 207.273 1.530 0 40 BDAB CCN(CCNC)Cc1cn(CC)nc1C 96523943 FFBIKZYSHJCOML-UHFFFAOYSA-N 224.352 1.253 0 40 BDAB C[C@H]1c2ccccc2O[C@@H]1C(=O)N(C)C 95398283 DIICKORZNKHBSX-KWQFWETISA-N 205.257 1.639 0 40 BDAB CCOC(=O)c1cnn2ccc(C(=O)OC)cc12 95627186 LLNDUTJGLDUZHB-UHFFFAOYSA-N 248.238 1.298 0 40 BDAB Cc1c(CNCc2ccnn2C)cnn1C(C)C 256051415 JBRAKHNMFZMYFV-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CCc1nnc(N2CCC(F)(F)C2)n1CC 558840272 HNIQKBKGUUTPKR-UHFFFAOYSA-N 230.262 1.706 0 40 BDAB COc1cc(N[C@@H]2CC[C@H]2O)ccc1F 585299006 YWKYLWSWQCBNNY-NXEZZACHSA-N 211.236 1.770 0 40 BDAB CC(C)CN(C)C(=O)N1CC[C@H](F)C1 831791880 SNYWUHLICDNASA-VIFPVBQESA-N 202.273 1.738 0 40 BDAB Cn1cc(Cl)c(NC(=O)C2CSC2)n1 925803445 ONHRMFPSGJKSCP-UHFFFAOYSA-N 231.708 1.375 0 40 BDAB Cc1cc(N2CCC(O)CC2)nc(C)n1 32908933 KSLPDQWOFAZNCZ-UHFFFAOYSA-N 207.277 1.055 0 40 BDAB COC(=O)c1cnc(C2CCCC2)cn1 1776011408 MJPBNVKSIBIOGV-UHFFFAOYSA-N 206.245 1.921 0 40 BDAB O=C(CC1CCCC1)N1CC(Cn2cncn2)C1 888107036 PGMMLSAMKATNHI-UHFFFAOYSA-N 248.330 1.317 0 40 BDAB C[C@@H](CCN)N(C)C(=O)OC(C)(C)C 62152120 XFKPVODVJHKDHG-QMMMGPOBSA-N 202.298 1.591 0 40 BDAB O=C(/C=C/c1ccco1)NCC[C@@H](O)C1CC1 77107485 FRJXWRAHARMGIO-BTDICHCPSA-N 235.283 1.570 0 40 BDAB O=C(O)[C@@H](O)c1ccc(Cl)cc1F 84193587 HBKBYSVGPUCTEK-ZETCQYMHSA-N 204.584 1.597 0 40 BDAB in-vitro CC(C)CNC(=O)c1cn(CC(F)F)nc1N 1548919157 IBKDPUUEXCWINJ-UHFFFAOYSA-N 246.261 1.116 0 40 BDAB c1nc(O[C@H]2CCNC2)cc(C2CC2)n1 585651501 DLFPSFGKNRSYPY-VIFPVBQESA-N 205.261 1.095 0 40 BDAB COC(=O)[C@@H]1CCC(=O)N1Cc1cccs1 5760265 KSVNHRPWRKORDB-VIFPVBQESA-N 239.296 1.412 0 40 BDAB O[C@H]1C[C@H]2CC[C@H](N2)[C@H]1c1ccccc1 5496346 WQPYOHFLZYRPPI-MROQNXINSA-N 203.285 1.655 0 40 BDAB O=C(O)CN1CCN(c2ccc(F)cc2)CC1 11864929 FYZQTJPHPXIWCX-UHFFFAOYSA-N 238.262 1.032 0 40 BDAB Cc1cnc2ccc3c(nc(N)n3C)c2n1 13208862 DVCCCQNKIYNAKB-UHFFFAOYSA-N 213.244 1.407 0 40 BDAB endogenous,in-man O=C(CNCc1cccnc1)Nc1ccccc1 19992111 ZRYZBZFZXOOYLJ-UHFFFAOYSA-N 241.294 1.810 0 40 BDAB CC[C@H](NN)c1ccc(OC)cc1OC 161781793 AFLGOTICBIRRBN-JTQLQIEISA-N 210.277 1.618 0 40 BDAB Cc1cc(C(=O)N2CCn3nccc3C2)c(C)o1 238859905 KLQQVEXKCAVHMG-UHFFFAOYSA-N 245.282 1.749 0 40 BDAB O=C(Cc1ccc(Cl)cc1)NCCCO 19780784 LYRUUOYJJOQXCZ-UHFFFAOYSA-N 227.691 1.381 0 40 BDAB N[C@H]1CCN(c2ccc(Br)cc2)C1 33426925 LRHBHZLCNNQRDB-VIFPVBQESA-N 241.132 1.987 0 40 BDAB in-vitro Cc1n[nH]c(C)c1CNCCN1CCCCC1 42351581 RLHXGOSGHNMZBZ-UHFFFAOYSA-N 236.363 1.602 0 40 BDAB Cn1cccc1[C@@H](O)CNC(=O)c1ccco1 75155011 YCQHIWFNYXNYNN-JTQLQIEISA-N 234.255 1.082 0 40 BDAB CNC(=O)c1ccc(CNCc2ccco2)cc1 20093186 CNUCZUOAJJGOPQ-UHFFFAOYSA-N 244.294 1.929 0 40 BDAB COC(=O)CCNC(=O)C1CCCCC1 40412789 XLCRCSIEHOCTAG-UHFFFAOYSA-N 213.277 1.246 0 40 BDAB Cc1ccc(CC(=O)Nc2nnc(C)s2)cn1 40554603 UMEWRCOBKNIVCJ-UHFFFAOYSA-N 248.311 1.731 0 40 BDAB CN(C)Cc1c(C(=O)O)nc2ccccn12 31910466 HGHMWOBOIXPOEE-UHFFFAOYSA-N 219.244 1.094 0 40 BDAB Cn1c(SCC(N)=O)nnc1-c1ccccc1 422184 IPFAAIWZPYFZDK-UHFFFAOYSA-N 248.311 1.060 0 40 BDAB Cc1cccc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1 97378596 PHWJGNSYQXKAIY-WDEREUQCSA-N 247.298 1.449 0 40 BDAB CCCn1nnnc1NC(=O)c1ccccc1F 569447 QHIXXDSIGVGCED-UHFFFAOYSA-N 249.249 1.475 0 40 BDAB O=C1CSCC(=O)N1Cc1ccc(F)cc1 3121373 WLVYDGIJUAYRSS-UHFFFAOYSA-N 239.271 1.428 0 40 BDAB Clc1ccc2c(c1)nnn1nccc21 1695613 NSRWUYWTXVFSCT-UHFFFAOYSA-N 204.620 1.931 0 40 BDAB O=C1N(c2ccccc2)CCS1(=O)=O 1712037 VHZITUJOJCRBIY-UHFFFAOYSA-N 211.242 1.041 0 40 BDAB CC(C)CCO[P@](=O)(O)OP(=O)(O)O 2579357 IPFXNYPSBSIFOB-UHFFFAOYSA-N 248.108 1.259 0 40 BDAB in-vivo CC(=O)n1cc(C(=O)O)c2ccccc21 3666095 GHLPNUSFQJHAPG-UHFFFAOYSA-N 203.197 2.000 0 40 BDAB Nc1cccc(-c2nc3c(N)ncnc3[nH]2)c1 4773465 KOVCWFQPDQUIKB-UHFFFAOYSA-N 226.243 1.184 0 40 BDAB COC(=O)CN[C@H](C)c1c(F)cccc1OC 95985429 JUWUVDXVYCSHTE-MRVPVSSYSA-N 241.262 1.658 0 40 BDAB COC(=O)c1[nH]c2ccc(OC)cc2c1N 8494106 FGARTEJGQSYPGH-UHFFFAOYSA-N 220.228 1.545 0 40 BDAB O=C(O)C[C@H](Cc1ccccc1F)C(=O)O 57953139 FIZZHEMBZKNNTJ-QMMMGPOBSA-N 226.203 1.544 0 40 BDAB O=C(O)CCCCNC(=O)C1CCCCC1 59138871 QJDSIKBUWAFQTQ-UHFFFAOYSA-N 227.304 1.938 0 40 BDAB COc1ccccc1NC(=O)c1ccc(=O)oc1 2444358 NDKCEFZONSYBSG-UHFFFAOYSA-N 245.234 1.901 0 40 BDAB Cc1noc(COc2ccc(O)cc2)n1 36896700 KUCQDMAPNILRJC-UHFFFAOYSA-N 206.201 1.663 0 40 BDAB in-vitro N[C@H](Cc1ccc(F)c(F)c1F)C(=O)O 2528419 FGKZSVVTLDUTMM-ZCFIWIBFSA-N 219.162 1.058 0 40 BDAB O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)N1 2566911 NXSHAXRMBPQCIM-YVMONPNESA-N 222.631 1.520 0 40 BDAB CC[C@@H](N)CS(=O)(=O)c1ccccc1 11896670 CZSHVGQOIADRBR-SECBINFHSA-N 213.302 1.198 0 40 BDAB in-vitro NC[C@@H]1CN(c2ccc(F)cc2)C(=O)O1 11920031 JURKKEXQAAFGFT-SECBINFHSA-N 210.208 1.110 0 40 BDAB CCn1cc(CNc2cnn(C)c2C)cn1 20350946 SNPAOCJCYCLYAN-UHFFFAOYSA-N 219.292 1.557 0 40 BDAB CCNC(=O)c1nc(-c2cccs2)no1 2731328 YDSOFWZKASRDGV-UHFFFAOYSA-N 223.257 1.548 0 40 BDAB CN[C@@H](C(=O)OC)c1cc(F)ccc1F 37447720 RYFNDOUCPLCYIA-SECBINFHSA-N 215.199 1.398 0 40 BDAB biogenic,in-vitro C[C@H](NC(=O)c1ccn(C)n1)[C@H]1C[C@H]2CC[C@H]1C2 102585638 ANPHWNBZBUNESB-FIQHERPVSA-N 247.342 1.975 0 40 BDAB O=C(NCCCN1CCCC1)c1cccnc1 48236144 CPZNOCZEJVOWFD-UHFFFAOYSA-N 233.315 1.297 0 40 BDAB COCCNC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 48332846 MCFAAWNMLVCPCC-MNOVXSKESA-N 225.332 1.987 0 40 BDAB CCCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4164439 KHDUOMPZLGJNQN-YTWAJWBKSA-N 237.299 1.426 0 40 BDAB COCCOCCOc1cc(C)ccc1N 14629681 CBTFDOJVTPICGL-UHFFFAOYSA-N 225.288 1.619 0 40 BDAB O=C(O)c1cn(-c2cccc(F)c2)nn1 20216563 ZQZMKSXUZMTNJO-UHFFFAOYSA-N 207.164 1.105 0 40 BDAB CCC[C@@H](C)c1cc(NC(=O)COC)[nH]n1 96440768 JOSLMRAGBVZWGS-MRVPVSSYSA-N 225.292 1.898 0 40 BDAB CN1C(=O)CC[C@H](C(N)=O)[C@@H]1c1cccs1 68576462 MRWRNCSDCNBXPQ-OIBJUYFYSA-N 238.312 1.143 0 40 BDAB in-vitro Cc1cccc(CN2C[C@@H]3C[C@@]3(CN)C2)c1 110748395 CNRWJJZHBABOCP-UONOGXRCSA-N 216.328 1.776 0 40 BDAB O=c1[nH]c(-c2ccon2)nc2cc(F)ccc12 96501814 VVDCUVNJRMTXKF-UHFFFAOYSA-N 231.186 1.717 0 40 BDAB Oc1c2c(nn1C1CCCCC1)CCNC2 110752016 XFTFFSULXNUJLE-UHFFFAOYSA-N 221.304 1.740 0 40 BDAB CN(C)C(=O)CNC(=O)Nc1ccc(F)cc1 18173883 BKZIJVYPDLAQOO-UHFFFAOYSA-N 239.250 1.035 0 40 BDAB CN(C)C(=O)[C@@H]1CSc2ccccc21 82730451 YZQLYXVOQFRVFF-SECBINFHSA-N 207.298 1.964 0 40 BDAB CC(=O)[C@@H](C)NC(=O)OCc1ccccc1 72206839 AXDXPDSBSVDTCF-SECBINFHSA-N 221.256 1.890 0 40 BDAB Cc1cncc(C(=O)N2CCC[C@H](C)[C@H]2CN)c1 88451722 WPVFLEOCHIBPPL-WCQYABFASA-N 247.342 1.589 0 40 BDAB NC1CCC(O)(c2ccc(F)cc2)CC1 84323595 LJCOCRCWPQAVIT-UHFFFAOYSA-N 209.264 1.915 0 40 BDAB O=C(NC[C@H]1CCC[C@@H]1O)Nc1nccs1 76068688 MEQSGALPAMGUBB-SFYZADRCSA-N 241.316 1.426 0 40 BDAB CN(C)C(=O)Cc1cc2ccccc2[nH]c1=O 36394799 GYSPJVZQWUGJKC-UHFFFAOYSA-N 230.267 1.159 0 40 BDAB Nc1ccc([C@H]2CCS(=O)(=O)C2)cc1 75843792 TZJSPFQUUPXDKB-VIFPVBQESA-N 211.286 1.171 0 40 BDAB CCOC(=O)[C@H]1CN1Cc1ccccc1 35940181 KTFLKESPVAEOIJ-JTDNENJMSA-N 205.257 1.434 0 40 BDAB COc1ccc(OC)c2[nH]c(=O)ccc12 38416849 CVDCCKUJQGNNIK-UHFFFAOYSA-N 205.213 1.545 0 40 BDAB Cc1cc([C@H](C)N)cnc1N1CCOCC1 72222514 LGKIWZQUXJITOB-JTQLQIEISA-N 221.304 1.246 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccccc1 37461257 XICQTAZOXSDWQS-RKDXNWHRSA-N 205.213 1.346 0 40 BDAB O=Cc1c(N2CCCC2)ncnc1N1CCCC1 217693701 YLXXTRUCSKKUQX-UHFFFAOYSA-N 246.314 1.490 0 40 BDAB NCc1ccc(CN2CCC[C@@H](O)C2)cc1 36128423 HRXNASKZMPBQGA-CYBMUJFWSA-N 220.316 1.102 0 40 BDAB C[C@@H](N)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 72208853 CABIRYRCSXLJTD-VGMNWLOBSA-N 232.299 1.681 0 40 BDAB Cc1c(N)c(OCC(F)(F)F)nn1C 72209410 IENMWGAOPDDHQC-UHFFFAOYSA-N 209.171 1.252 0 40 BDAB COc1ccc(OC)c2c1c(=O)cc(C)n2C 40164096 REBJJZIQSBXVIB-UHFFFAOYSA-N 233.267 1.864 0 40 BDAB CCc1ccc(CNC(=O)c2ccn[nH]2)cc1 71328479 JGFQOTYOFMEHAU-UHFFFAOYSA-N 229.283 1.902 0 40 BDAB O=C(O)c1cc(O)c(F)cc1Br 72137447 NRRQMEMDKNSMOV-UHFFFAOYSA-N 235.008 1.992 0 40 BDAB CC(=O)N1CCC(c2n[nH]c3nccnc23)CC1 72345012 KPYODWVNDGEPGL-UHFFFAOYSA-N 245.286 1.079 0 40 BDAB C[C@H](NC(=O)Nc1ccncn1)c1cccnc1 194040733 GXCMVLLTUWHDOT-VIFPVBQESA-N 243.270 1.754 0 40 BDAB CCc1nc(C(=O)N2C[C@H]3CCC[C@@H]3C2)c[nH]1 89279833 BCNLJPUECBRNGM-NXEZZACHSA-N 233.315 1.844 0 40 BDAB C[C@H]1[C@@H](N)C(=O)N1c1ccc2ccccc2c1 225776743 BYHYCDUINMCLOR-TVQRCGJNSA-N 226.279 1.902 0 40 BDAB COc1cc(N)cc(Br)c1O 226242533 CGGDZCFQSAIEEC-UHFFFAOYSA-N 218.050 1.746 0 40 BDAB 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40 BDAB COc1cc(OC)c(C(=O)[C@@H](C)O)cc1OC 84538298 YZDSYNUVCHNUIT-SSDOTTSWSA-N 240.255 1.276 0 40 BDAB biogenic CCS(=O)(=O)c1c(OC)cccc1OC 80544992 FLZVTVAOIYPNLJ-UHFFFAOYSA-N 230.285 1.497 0 40 BDAB O=[N+]([O-])c1ccc(COP(=O)(O)O)cc1 149739604 OQKIXVMPYSZBCB-UHFFFAOYSA-N 233.116 1.204 0 40 BDAB COCCOc1cc(OC)sc1C(=O)O 96510879 IYJVYUBOHDFJBG-UHFFFAOYSA-N 232.257 1.480 0 40 BDAB CNc1cc(=O)n(-c2ccccc2)n1C 96286883 TWOXDOSBGICZJB-UHFFFAOYSA-N 203.245 1.218 0 40 BDAB C=CS(=O)(=O)c1c(C)nn(CCC)c1C 96524231 VGSZDMVTWAYTQP-UHFFFAOYSA-N 228.317 1.827 0 40 BDAB COCCCN(Cc1cccs1)C[C@H](C)N 96523886 YTEKXFGWTXFFPE-NSHDSACASA-N 242.388 1.934 0 40 BDAB CCC(CC)c1cc(CNS(C)(=O)=O)on1 96428451 CJQHGUFIDBGVCR-UHFFFAOYSA-N 246.332 1.627 0 40 BDAB C1CO[C@H](CN2CCN[C@H]3CCCC[C@@H]32)C1 242543339 JXGJYHMXVRWTCW-AVGNSLFASA-N 224.348 1.382 0 40 BDAB CCCOc1ccc([C@H]2CN(C)C[C@H]2N)cc1 242522400 IQRLYFZCLWBADM-ZIAGYGMSSA-N 234.343 1.832 0 40 BDAB O=C(NC[C@H](O)c1ccoc1)c1ccoc1 85471677 RBXNUVAUJDRNKP-JTQLQIEISA-N 221.212 1.336 0 40 BDAB CCn1ncc(C)c1CNCCCCO 256050210 DELSOFCZXLKQLT-UHFFFAOYSA-N 211.309 1.074 0 40 BDAB CC(C)Cn1ccc(CNCc2cnn(C)c2)n1 256053946 UHBBUOUYDYUUNA-UHFFFAOYSA-N 247.346 1.562 0 40 BDAB C[C@@H](CNC(=O)Nc1nccs1)N(C)C 65443707 VPNNSEAFENAVAO-ZETCQYMHSA-N 228.321 1.215 0 40 BDAB Cn1ccc(C(=O)Nc2ccsc2)cc1=O 72288160 LDTVMMLCGXIRIL-UHFFFAOYSA-N 234.280 1.699 0 40 BDAB O=C(Nc1ccccn1)N[C@@H]1CCCC[C@H]1O 58263935 PJMQZPUDDVJUFR-NXEZZACHSA-N 235.287 1.507 0 40 BDAB COC(=O)CCN(C)C[C@@H]1CC=CCC1 390834566 DISXTXQRSUBIFT-LLVKDONJSA-N 211.305 1.838 0 40 BDAB Cc1nc(CC(=O)Nc2cnccn2)c(C)s1 97379840 VHSLDYVFJZLQLQ-UHFFFAOYSA-N 248.311 1.731 0 40 BDAB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CNC2 100012244 HNINFCBLGHCFOJ-IUCAKERBSA-N 212.293 1.358 0 40 BDAB in-vitro C[C@H](Cn1cccn1)NCc1noc(C2CC2)n1 69371135 XBHMQCXPRAVFNF-SECBINFHSA-N 247.302 1.322 0 40 BDAB COCCC1(C(=O)N[C@@H]2CCCC[C@@H]2O)CC1 95441381 IDRMKCHTLSTYRE-MNOVXSKESA-N 241.331 1.223 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3C[C@@]3(N)C2)c(C)o1 96082174 HXMMFNOTPNBNPV-BXKDBHETSA-N 220.272 1.070 0 40 BDAB COC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO 220428220 IHYZESRKVFTQFR-UWVGGRQHSA-N 245.319 1.108 0 40 BDAB CCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O 3041976 YXJUNTVNUADVNO-UHFFFAOYSA-N 247.250 1.527 0 40 BDAB O=c1ccc(-c2ccccc2)nn1C1CNC1 19374095 WBCAIAJDYICTLQ-UHFFFAOYSA-N 227.267 1.055 0 40 BDAB O=C(c1ccsc1)N1CC(Cn2cncn2)C1 952987250 UNSOWNNCWRGOTQ-UHFFFAOYSA-N 248.311 1.112 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCC12CC(N)C2 263620129 YQXBVCBCBXDETB-NBBOBHDQSA-N 226.320 1.781 0 40 BDAB O=C1CCN(c2ccc(Br)cc2)N1 14985480 GWDSGOHVPDCTMD-UHFFFAOYSA-N 241.088 1.690 0 40 BDAB CC(=O)Oc1[nH]c(=O)c2cccc3c2c1CCC3 17122569 PUVFYXCMHFDBMW-UHFFFAOYSA-N 243.262 1.942 0 40 BDAB CCOc1ccc(OCC)c(NC(=O)CN)c1 19426682 QNTCBCXLPSZTGJ-UHFFFAOYSA-N 238.287 1.381 0 40 BDAB CSc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1 19827965 LVGSUDOOFHVECH-YFHOEESVSA-N 247.323 1.536 0 40 BDAB C[C@@H](C(=O)O)/C(=C/c1ccccc1)C(=O)O 1706046 JWJQNWSYPNFNCX-FBHKUJJOSA-N 220.224 1.875 0 40 BDAB Cc1cc(C)nc(SC[C@@H]2CCCN2)n1 51608111 QZBKNNNLJYRQFB-JTQLQIEISA-N 223.345 1.938 0 40 BDAB Cc1nc(C(=O)Nc2cccc(C(=O)O)c2)co1 226106794 IAWZOBPFWDLMMK-UHFFFAOYSA-N 246.222 1.934 0 40 BDAB O=C(CCCCO)OCc1ccccc1 98091077 NQTOFIXXPCKZTG-UHFFFAOYSA-N 208.257 1.892 0 40 BDAB in-vitro COc1ccc(CN2C[C@@H]3COC[C@H]3C2)cc1 96054909 SLBHJOUWXGWGCR-CHWSQXEVSA-N 233.311 1.773 0 40 BDAB Cc1ccc(-n2cnnn2)cc1-n1cccn1 15081687 QLOPKTMTXLISDV-UHFFFAOYSA-N 226.243 1.156 0 40 BDAB COc1ccccc1OCCNC(=O)[C@@H]1C[C@H]1C 31243589 VRDPXSADVZHONY-GHMZBOCLSA-N 249.310 1.846 0 40 BDAB CCOc1ncccc1CNC(=O)[C@H]1C[C@H]1C 31323586 GDKIXXCMHJOVGE-KOLCDFICSA-N 234.299 1.753 0 40 BDAB Cc1ccc(CNC(=O)/C=C\C(=O)O)cc1 101130393 NEUHICJDMZVKSH-SREVYHEPSA-N 219.240 1.252 0 40 BDAB O=C(/C=C/c1cscn1)O[C@@H]1CCOC1=O 51510796 JBRSXLXMYXATPO-FHKCNRDCSA-N 239.252 1.015 0 40 BDAB Cc1cccc(CC(=O)N2CCCC[C@@H]2CN)c1 52136900 XMTQDRLFCWDUIR-CQSZACIVSA-N 246.354 1.877 0 40 BDAB CCCCc1c(O)n2c(nc1=O)SCCC2 102487438 UBFPZPDROGFWRE-UHFFFAOYSA-N 240.328 1.787 0 40 BDAB O=C1CC[C@@H](C(=O)NC2(c3ccccc3)CC2)N1 41570162 QJASBESITMKFMZ-NSHDSACASA-N 244.294 1.071 0 40 BDAB Cc1ccc(O)c(CN[C@H](C)[C@@H]2CCCO2)n1 103342066 HQSXHGIEXVQPEY-MFKMUULPSA-N 236.315 1.753 0 40 BDAB N=C(N)c1ccc(N2CCCCC2)nc1 19508209 JJGIOWNLYSRISR-UHFFFAOYSA-N 204.277 1.356 0 40 BDAB in-vitro CCCc1nnnn1Cc1ccc(F)cc1F 84841097 ZXHWHJDPMQNJEV-UHFFFAOYSA-N 238.241 1.952 0 40 BDAB Nc1nonc1-c1nc2c(F)cccc2[nH]1 55163425 BWDFXCKSNPLQAU-UHFFFAOYSA-N 219.179 1.334 0 40 BDAB CSc1nncn1-c1cccc(N)c1 12522341 DJVPKYSXTNUDLL-UHFFFAOYSA-N 206.274 1.571 0 40 BDAB in-vitro C[n+]1ccc(NC(=O)c2ccccc2)cc1 3843450 SLCFSGFZNRXDTH-UHFFFAOYSA-O 213.260 1.763 0 40 BDAB CCCCC[C@H]1C[C@@H](C[C@H](O)CO)C(=O)O1 4026697 WTJUWWMNQMQFNR-VWYCJHECSA-N 230.304 1.242 0 40 BDAB COc1ccc2c(C)cc(NN)nc2c1 1575241 YRWWBUSMACVAIC-UHFFFAOYSA-N 203.245 1.837 0 40 BDAB in-vitro COCCCn1c(C)c(C)c2c(NN)ncnc21 6760649 GSIHJIAUKOEKQC-UHFFFAOYSA-N 249.318 1.370 0 40 BDAB Cc1cccc2c1c(CC(=O)O)cn2CC(N)=O 84873040 ZWVZDVSBARANDY-UHFFFAOYSA-N 246.266 1.062 0 40 BDAB Cn1nccc1-c1ccc(C(=O)O)cc1 35635888 YJGQJSCTEQJHMT-UHFFFAOYSA-N 202.213 1.785 0 40 BDAB COc1ccccc1C(=O)Nc1nonc1C 8915134 CBMYLQGUUPYOKD-UHFFFAOYSA-N 233.227 1.639 0 40 BDAB O=C(O)[C@H]1CS[C@@H](c2c[nH]c3ccccc23)N1 59066246 WUEBKLMRCKZPFG-MNOVXSKESA-N 248.307 1.956 0 40 BDAB in-vitro O=C(Nc1ccccn1)c1ccc[nH]c1=O 27654835 DTLIAJFQTQBDPV-UHFFFAOYSA-N 215.212 1.022 0 40 BDAB CC(C)COC[C@H](C)NC(=O)N1CCC1 84544403 PSBFAFOJUDGXPM-JTQLQIEISA-N 214.309 1.463 0 40 BDAB CCOC(=O)[C@@H]1CCCN(c2ncccc2N)C1 52508106 BCOSJEMPNCZGRB-SNVBAGLBSA-N 249.314 1.443 0 40 BDAB COCCCN[C@@H]1C[C@H](C)N(C)C[C@@H]1C 101601112 RUCONMVFPSLODG-SDDRHHMPSA-N 214.353 1.341 0 40 BDAB CCC(=O)N1CCN(c2ccccc2)CC1 3200092 OTFKRHOATUETFR-UHFFFAOYSA-N 218.300 1.745 0 40 BDAB COCC(=O)NC[C@H]1CCCc2ccccc21 29107458 FSWRSBAADFEPER-GFCCVEGCSA-N 233.311 1.869 0 40 BDAB COc1ccc2nc(NN)c(C)cc2c1 11634002 JXSRDDMZTRVDGX-UHFFFAOYSA-N 203.245 1.837 0 40 BDAB Nc1cc(-c2cc3ccccc3o2)nn1CCO 36964358 ZUOUQZIQGNMJNT-UHFFFAOYSA-N 243.266 1.871 0 40 BDAB in-vitro c1nc(N2CCCCCC2)c2cn[nH]c2n1 11856445 SDOBYNAQOMUQOR-UHFFFAOYSA-N 217.276 1.733 0 40 BDAB CC(C)(CNC(=O)C1CC1)CNC(=O)C1CC1 2749067 ADWVZCPTWFMHLM-UHFFFAOYSA-N 238.331 1.065 0 40 BDAB COC[C@H](C)NS(=O)(=O)c1ccc(C)cc1 2744956 UBOOEZVYNFUYSA-JTQLQIEISA-N 243.328 1.308 0 40 BDAB C[C@@H](NS(C)(=O)=O)c1ccccc1Cl 48903099 HMJIOKFBRSKMHO-SSDOTTSWSA-N 233.720 1.950 0 40 BDAB O=c1[nH]cccc1-c1nc2ccccc2[nH]1 13125649 MCWLTPVWCCSFBD-UHFFFAOYSA-N 211.224 1.918 0 40 BDAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)NC1=O 3886229 JMMYQMSTPIKRAO-NSHDSACASA-N 238.674 1.785 0 40 BDAB COC(=O)Cc1ccc2ccccc2n1 39075346 WLCSNNDPZBIWPC-UHFFFAOYSA-N 201.225 1.950 0 40 BDAB in-vitro CCCNC(=O)N[C@H](C)c1ccccn1 13744687 KFXRKVGVEXAOCA-SECBINFHSA-N 207.277 1.852 0 40 BDAB C[C@H](CNC(=O)Nc1nccs1)N(C)C 65443712 VPNNSEAFENAVAO-SSDOTTSWSA-N 228.321 1.215 0 40 BDAB CN1CCCN(Cc2cnc(Cl)s2)CC1 20405482 XLFVRPBCBCFIPV-UHFFFAOYSA-N 245.779 1.934 0 40 BDAB COC(=O)c1ccc(NC(=O)CSC)cc1 6509012 XVMCRCHAIJLFPJ-UHFFFAOYSA-N 239.296 1.775 0 40 BDAB Brc1ccc(-c2nnn[nH]2)o1 15583169 LMMDFBVXAZUOFU-UHFFFAOYSA-N 215.010 1.222 0 40 BDAB COCCNC(=O)Nc1cc(C)ccn1 96502455 YOYWANCGNPKERH-UHFFFAOYSA-N 209.249 1.158 0 40 BDAB CCN(C)C(=O)NCCc1nc(C(C)C)no1 69457442 WPHYKYJHKTVNDQ-UHFFFAOYSA-N 240.307 1.397 0 40 BDAB COC(=O)CC(=O)CCc1cccc(F)c1 20447275 XDLNDEBMTCCAHB-UHFFFAOYSA-N 224.231 1.891 0 40 BDAB O=C1c2ccccc2C(=O)N1C[C@H]1CCCCO1 8537362 IDAYMXHYIAZLPV-SNVBAGLBSA-N 245.278 1.852 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2N 20285992 HGLKMYOTFGKEDG-HLTSFMKQSA-N 212.293 1.343 0 40 BDAB CCN1CCO[C@@H](CNC2CCCC2)C1 69774147 JSEJDTVMDYQDKE-LBPRGKRZSA-N 212.337 1.239 0 40 BDAB COC(=O)N1CCN(CCc2ccncc2)CC1 97476177 BDILFLSPXZVPMH-UHFFFAOYSA-N 249.314 1.008 0 40 BDAB O=C(O)c1ccn2cc(C3CC3)nc2c1 70656118 FORDCAXEHLRYFX-UHFFFAOYSA-N 202.213 1.910 0 40 BDAB O=C(Nc1cnccn1)[C@@H]1C[C@@H]1c1cccnc1 97146317 UOGHBXZNYZZWFK-GHMZBOCLSA-N 240.266 1.614 0 40 BDAB CN1CCC[C@@]1(CCCc1cccnc1)C(=O)O 72344197 KOBKRQZIIZGCBI-AWEZNQCLSA-N 248.326 1.953 0 40 BDAB CC[C@H](c1ccc(F)cc1)S(=O)(=O)CCO 84734080 AJZCMJIGDINLMA-LLVKDONJSA-N 246.303 1.684 0 40 BDAB C[C@H](C(=O)O)N(C)CCc1ccc2c(c1)CCO2 88103015 TUBMFSJONHGGIH-SNVBAGLBSA-N 249.310 1.569 0 40 BDAB Cc1cncc(C(=O)N2CCC[C@@H](C)[C@@H]2CN)c1 88451721 WPVFLEOCHIBPPL-YPMHNXCESA-N 247.342 1.589 0 40 BDAB CCc1ncnc(NC[C@@H]2CCC[C@@H]2O)c1F 89280119 MEQYGDURGWSXPQ-WPRPVWTQSA-N 239.294 1.751 0 40 BDAB CC[C@@H]1COCCN1C(=O)NCCC1CC1 74818576 PPNRXWIPIADGGF-LLVKDONJSA-N 226.320 1.607 0 40 BDAB CCn1ccc(CNCc2cccn2C)n1 20351132 KPLQOHCZAADXPL-UHFFFAOYSA-N 218.304 1.531 0 40 BDAB COc1ccc(Cc2c(C)nc(C)[nH]c2=O)cc1 27579378 ATSDRPHPOYDFTN-UHFFFAOYSA-N 244.294 1.986 0 40 BDAB Cc1cccc(N(C)C(=O)[C@H]2CCCN2)c1 67803630 PNJJTGJUJKGJDD-GFCCVEGCSA-N 218.300 1.710 0 40 BDAB O=C(Oc1ccccc1)c1ccc(=O)oc1 193263 KIJBJOZHXOXFKX-UHFFFAOYSA-N 216.192 1.859 0 40 BDAB biogenic C[C@H](CC(=O)N1CCNCC1)CC(C)(C)C 36889231 YMNUGOCPVHQQNK-LLVKDONJSA-N 226.364 1.881 0 40 BDAB CCOC(=O)[C@@H]1CCc2ccccc2[C@@H]1O 34091317 BQOKNTVDUOXHFI-NEPJUHHUSA-N 220.268 1.846 0 40 BDAB Cc1ccccc1CN(CC(N)=O)CC(C)C 44898852 BKSNXYSWIQDWKL-UHFFFAOYSA-N 234.343 1.938 0 40 BDAB O=C1O[C@@H](OC(=O)C(F)(F)F)c2ccccc21 3847895 XFGMGZZLXVVHPB-QMMMGPOBSA-N 246.140 1.961 0 40 BDAB biogenic CSC(=S)NCCCCNC=S 4293384 USEQKWJVDVCIRA-UHFFFAOYSA-N 222.404 1.551 0 40 BDAB biogenic CC[C@@H](C)[C@@H](Nc1ccc(N)cc1N)C(=O)O 71782955 JGIKEBHAJAQFNZ-RDDDGLTNSA-N 237.303 1.762 0 40 BDAB C[C@@H]1C(=O)N(C)CCN1C(=O)OC(C)(C)C 188348625 LIHLBMDKRWLUAP-MRVPVSSYSA-N 228.292 1.084 0 40 BDAB Cc1n[nH]c(SCC(=O)N2CCC[C@H]2C)n1 74191252 JCEZKPBKJFGLQU-SSDOTTSWSA-N 240.332 1.216 0 40 BDAB CCOC(=O)[C@@H]1C[C@@H]2C(=O)CCCC[C@H]2N1 218903276 ZKQFKCSGDYCDAX-AEJSXWLSSA-N 225.288 1.039 0 40 BDAB biogenic CCN(C(=O)[C@@H]1CCCN1)C1CCCCC1 35220333 TZFLPQKNTWCQAP-LBPRGKRZSA-N 224.348 1.920 0 40 BDAB C[C@@](O)(CNC(=O)c1ccco1)c1ccco1 75156139 CUEMBQKVKIJHDD-GFCCVEGCSA-N 235.239 1.510 0 40 BDAB O=C(O)c1ncsc1CN1CCCCC1 36290745 QVYIAQRVMWBYMS-UHFFFAOYSA-N 226.301 1.827 0 40 BDAB Nc1nn(Cc2ccccc2)cc1C(=O)O 75627392 UXEGXRPSRMWVFT-UHFFFAOYSA-N 217.228 1.212 0 40 BDAB COc1cccc(C(=O)N2CCSCC2)c1 40542022 YCHHVQWEWJUEPX-UHFFFAOYSA-N 237.324 1.884 0 40 BDAB CO[C@@H](Cc1ccc(C)c(C)c1)C(=O)O 225035185 SJAJRGMZMIJASF-NSHDSACASA-N 208.257 1.946 0 40 BDAB CCc1nnc(NC(=O)c2cscn2)s1 63451538 XCUMEXBIAYFCTJ-UHFFFAOYSA-N 240.313 1.809 0 40 BDAB CCOC(=O)c1cnc2ccc(N)cn12 89201931 SDZGFYJNXUSJFG-UHFFFAOYSA-N 205.217 1.093 0 40 BDAB O=C(c1ccc(Cl)o1)N1C[C@@H]2CNC[C@H]2C1 81213896 GTUIQNHJSXQMKW-YUMQZZPRSA-N 240.690 1.224 0 40 BDAB in-man CN(CCO)c1ccc2cccc(O)c2n1 41669655 VHIWQVMWPWNLAQ-UHFFFAOYSA-N 218.256 1.369 0 40 BDAB COc1ccc(NC(=O)c2cn[nH]n2)c(OC)c1 48889216 OMZVXHLBQRWXBE-UHFFFAOYSA-N 248.242 1.074 0 40 BDAB O=C(O)c1ccnn(-c2ccc(F)cc2)c1=O 95917505 BFPCWYOMCDHJNZ-UHFFFAOYSA-N 234.186 1.070 0 40 BDAB O=c1[nH]c(-c2ccccc2)cn2nncc12 98212692 VTHAWJZQABLXKH-UHFFFAOYSA-N 212.212 1.085 0 40 BDAB COC(=O)c1cnncc1C(F)(F)F 148965701 JWWODYRITNUBHP-UHFFFAOYSA-N 206.123 1.282 0 40 BDAB C[C@H](NC(=O)C1CC2(CCC2)C1)c1ncnn1C 335442143 QUHVAQDUWYUDGX-VIFPVBQESA-N 248.330 1.573 0 40 BDAB C1C[C@H](CN2CCC3(CC2)COC3)CO1 96051235 PKJZJOIAUSEVKW-LLVKDONJSA-N 211.305 1.135 0 40 BDAB CC[C@@H](C)N1CCS(=O)(=O)C[C@@H](C)C1 249365753 VOHPYRXRTUQANO-VHSXEESVSA-N 219.350 1.151 0 40 BDAB COC(=O)c1cc2ccc(OC)cc2nc1O 253536188 KODOKXSNSPSQQO-UHFFFAOYSA-N 233.223 1.736 0 40 BDAB CCOCCNC(=O)c1cc(C)n(C)c1C 298116098 ROXFXBHBSOXCCB-UHFFFAOYSA-N 224.304 1.408 0 40 BDAB NCc1nc([C@H]2CCCSCC2)no1 575414947 AKLAAQSOLSWOPK-ZETCQYMHSA-N 213.306 1.529 0 40 BDAB CCC(CC)CN1CCC[C@]2(C1)CN(C)C2=O 585099487 NIQMTLBHLWFNEI-CQSZACIVSA-N 238.375 1.977 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)c2ccn(C)c(=O)c2)C1 30548712 QGADPIUCOAFFKI-QWRGUYRKSA-N 248.326 1.503 0 40 BDAB Cc1ccoc1C(=O)OCc1nnnn1C1CC1 44122702 BOJCSZJDZZPYCB-UHFFFAOYSA-N 248.242 1.266 0 40 BDAB COc1cnc(N2C[C@H](C)O[C@@H](C)C2)nc1 1149647765 SEZLHNUPYHRXFE-IUCAKERBSA-N 223.276 1.099 0 40 BDAB COC(=O)c1cc(OC)ncc1Cl 47202278 UJLVOPOTFPPXSX-UHFFFAOYSA-N 201.609 1.530 0 40 BDAB COc1ccc(C[C@]2(O)CCNC[C@@H]2C)cc1 1083806295 DWDRZTHIFMVWRW-SMDDNHRTSA-N 235.327 1.598 0 40 BDAB COCC[C@@](C)(O)CNC(=O)c1ccsc1 174912470 JPFHYWPEWSOUOY-LLVKDONJSA-N 243.328 1.265 0 40 BDAB CC(C)(C)OC(=O)n1nc(CO)c2cccnc21 59043594 AHNUEHKLWFBISH-UHFFFAOYSA-N 249.270 1.707 0 40 BDAB COC[C@@H](C)NC(=O)CN(C)C1CCCCC1 58160984 NVJCNDFCGZKUER-LLVKDONJSA-N 242.363 1.402 0 40 BDAB Cn1cccc1CNC[C@@H](O)c1ccco1 96446403 GLFIBYRNVALXLN-LLVKDONJSA-N 220.272 1.441 0 40 BDAB CCC(=O)N1CC[C@@H](NC2CCSCC2)C1 98020401 DSKWGKWTLRJPGE-LLVKDONJSA-N 242.388 1.483 0 40 BDAB Cc1cn2nc(C(=O)N3CCCCC3)ccc2n1 1888863594 XCYKHIGYFIOGIE-UHFFFAOYSA-N 244.298 1.664 0 40 BDAB C1Cc2nnc(CN3CCC(=C4CC4)CC3)n2C1 575607022 UALHNQFTKWHUCG-UHFFFAOYSA-N 244.342 1.911 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)c1cccc(F)c1 25681303 UBMGYXAXUIOGLO-MRVPVSSYSA-N 238.262 1.080 0 40 BDAB CC(=S)N[C@H](O)C(=O)c1ccccc1 5500287 IUGJLYWELNFYGN-SNVBAGLBSA-N 209.270 1.125 0 40 BDAB N[C@H](Cc1c[nH]cn1)c1nc2ccccc2[nH]1 19272152 NCYRLNWTVLLSHF-SECBINFHSA-N 227.271 1.529 0 40 BDAB O=C(CCc1ccccc1)N1CCCNCC1 19679972 MJMYUSDGTVLVNX-UHFFFAOYSA-N 232.327 1.441 0 40 BDAB CC(=O)NC[C@@H]1CN(c2ccc(C)cc2)C(=O)O1 8736747 BCBHZUHBNUKJEG-GFCCVEGCSA-N 248.282 1.456 0 40 BDAB CON(C)C(=O)[C@@H]1Oc2ccccc2O[C@H]1C 36392845 YUPSWMUXCKSMPJ-GZMMTYOYSA-N 237.255 1.235 0 40 BDAB CN(CCN1CCCC1)CCN1CCCC1 36640150 AILLAWANBGDQQB-UHFFFAOYSA-N 225.380 1.110 0 40 BDAB Cn1c(S)nc2ccc(Cl)cc2c1=O 7043914 VVFXGEKVTMHEKQ-UHFFFAOYSA-N 226.688 1.876 0 40 BDAB c1cn2nc(O[C@@H]3CN4CCC3CC4)ccc2n1 585652111 WESIKWRNHSRKNG-LLVKDONJSA-N 244.298 1.202 0 40 BDAB C[C@H]1C[C@@H]2CCN(C(=O)C3CC3)C[C@H]2O1 2055759374 QSAPLXWCUQFBQA-INTQDDNPSA-N 209.289 1.422 0 40 BDAB O=C(O)/C=C/C(=O)Nc1ccc2cc[nH]c2c1 22863972 KYRDHXMKJFAXFA-ONEGZZNKSA-N 230.223 1.747 0 40 BDAB CC[C@@H](C)C(=O)N1CCC(C(=O)O)CC1 20205573 NPLJOCSZXQGUCZ-MRVPVSSYSA-N 213.277 1.356 0 40 BDAB Nc1nc(C(=O)O)c(-c2ccco2)s1 20357799 BSWWQPIVZSLPSL-UHFFFAOYSA-N 210.214 1.684 0 40 BDAB C[C@@H]1CN(C(=O)CN2CCCC[C@H]2C)CCO1 40477862 DZAPCBAKEAJGQU-VXGBXAGGSA-N 240.347 1.108 0 40 BDAB CC(C)[C@H](C)NC(=O)/C=C/c1cnn(C)c1 40488999 DASYVKKVHZRJGH-PORFMDCZSA-N 221.304 1.594 0 40 BDAB CCc1ccc2c(c1)[C@@H](NC(C)=O)C(=O)N2 210602 WNDVRGUEMUNOOD-LLVKDONJSA-N 218.256 1.378 0 40 BDAB CCN[C@H](c1cccnc1)c1nccn1C 41048654 VRERQMQDZNRSQA-LLVKDONJSA-N 216.288 1.514 0 40 BDAB in-vitro CNC(=O)c1ccc(CNC(=O)C2CC2)cc1 32796130 TZIYJJXJPGZIPY-UHFFFAOYSA-N 232.283 1.072 0 40 BDAB CCOC(=O)c1cn(Cc2cccc(C)c2)nn1 384280 FDMOSFOMUJIVII-UHFFFAOYSA-N 245.282 1.812 0 40 BDAB CC(C)N(C)S(=O)(=O)c1ccc(CN)cc1 22219209 VMZWKPUZWKGSLW-UHFFFAOYSA-N 242.344 1.174 0 40 BDAB CC(C)(C)CC(=O)NCC(=O)N1CCCC1 42011234 GQKKQDJKKOYOER-UHFFFAOYSA-N 226.320 1.161 0 40 BDAB CCSC1=NN1c1cc(C)nc(N)n1 118925 JKPNVSUBOIPUON-UHFFFAOYSA-N 209.278 1.211 0 40 BDAB CCn1c(NC[C@H](C)O)nc2ccccc21 513522 DDPMLFJNQIKAIJ-VIFPVBQESA-N 219.288 1.849 0 40 BDAB CC(=O)c1cccc(NC(=O)c2nonc2C)c1 994231 WNJFDEGLELNMFY-UHFFFAOYSA-N 245.238 1.833 0 40 BDAB COc1ccc([C@@H](O)C(F)(F)F)cc1O 43367812 CJAVVEOAWZLXNV-MRVPVSSYSA-N 222.162 1.997 0 40 BDAB in-vitro COC(=O)/C=C/C(=O)NCc1ccccc1C 2184684 SLVUVLDNUXMNTF-BQYQJAHWSA-N 233.267 1.340 0 40 BDAB N=C(N)c1c(F)c(F)c(F)c(F)c1F 2599217 FIXVRHAXWQPALT-UHFFFAOYSA-N 210.105 1.666 0 40 BDAB O=C(Cc1ccccc1)OC[C@@H]1CCCO1 2575206 WFCXNQRMOLKRMG-LBPRGKRZSA-N 220.268 1.951 0 40 BDAB C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccccn1 12539652 YDOXJWIENLAHLQ-KOLCDFICSA-N 220.272 1.438 0 40 BDAB CS[C@@H]1CCC[C@H]1N(C)CCn1cncn1 107145225 NJXXGWDQBDHXFI-GHMZBOCLSA-N 240.376 1.494 0 40 BDAB CN1CCC2(CC1)N=C1CCN(C)C[C@@H]1S2 4963706 HPIXOTNMJSLWPW-NSHDSACASA-N 239.388 1.300 0 40 BDAB c1cc[n+](Cc2cn3ccccc3n2)cc1 12523646 ACUPMTLJBHBZIJ-UHFFFAOYSA-N 210.260 1.670 0 40 BDAB CCONC(=O)c1ccc(C(=O)OC)s1 44231635 GVBCGNHUONIGSI-UHFFFAOYSA-N 229.257 1.216 0 40 BDAB CN(C)c1ncccc1C(=O)N1CCCC1 36175471 OHSMJFUCVPASSK-UHFFFAOYSA-N 219.288 1.384 0 40 BDAB O=C(O)/C=C1\SC(=O)N(c2ccccc2)C1=O 2339227 XEHHMBGZXVAYPN-VURMDHGXSA-N 249.247 1.855 0 40 BDAB Cc1c(N)cccc1NC(=O)[C@@H]1CCCO1 20157044 HIEKTYBASQSBFG-NSHDSACASA-N 220.272 1.695 0 40 BDAB Cn1ncc(-c2nc3ccccc3n2C)c1N 36895873 DLDTXYITJKJBLA-UHFFFAOYSA-N 227.271 1.556 0 40 BDAB CCn1cc(Br)c(CN)n1 2537526 BMDXWVDXUZDIIO-UHFFFAOYSA-N 204.071 1.124 0 40 BDAB COc1cccc(OC)c1C(=O)CCC(=O)O 2580020 SSGFEFAIKLRWNZ-UHFFFAOYSA-N 238.239 1.751 0 40 BDAB Cc1nn(C)c2[nH]c(=O)cc(C(F)F)c12 2741201 SATCSZMTGGRCHX-UHFFFAOYSA-N 213.187 1.508 0 40 BDAB Cc1c(C(=O)N2CCCCC2)cnc2ncnn12 10382302 VLKIAIIOHSBRKT-UHFFFAOYSA-N 245.286 1.059 0 40 BDAB C[C@H](CO)NC(=O)Nc1ccc(Cl)cc1 12895661 CJYIZWYSKUCRIF-SSDOTTSWSA-N 228.679 1.842 0 40 BDAB Nc1nc(SCc2cn3ccccc3n2)n[nH]1 13228203 APYWFFUBCVTRFL-UHFFFAOYSA-N 246.299 1.327 0 40 BDAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(N)=O 4023541 RODFWRRWTVZHGA-AAEUAGOBSA-N 245.326 1.681 0 40 BDAB biogenic CC(C)Cc1c(O)nc2n(c1=O)CCS2 9476578 JTRQVTJMQWJLKT-UHFFFAOYSA-N 226.301 1.253 0 40 BDAB Cc1csc(S[C@H](C)C(N)=O)n1 5101506 NXQBSWRBBKYYOM-RXMQYKEDSA-N 202.304 1.417 0 40 BDAB COc1cccc(-n2nn[nH]c2=S)c1 6556114 QMCJISGAMUQJFL-UHFFFAOYSA-N 208.246 1.333 0 40 BDAB O=C(O)[C@@H]1CS[C@@H]([C@@H]2CC=CCC2)N1 4647177 KORGWTQUZHJROE-VGMNWLOBSA-N 213.302 1.458 0 40 BDAB CCC[n+]1c(S(=O)(=O)O)[nH]c2ccccc21 5738912 FWKRDYUGOORJQT-UHFFFAOYSA-O 241.292 1.112 0 40 BDAB COc1cccc(C[C@@H]2CCCN2CC(N)=O)c1 71811734 DYRLORYRDPQHDV-LBPRGKRZSA-N 248.326 1.187 0 40 BDAB COC(=O)[C@H]1CCCCN1CC(F)F 96525957 IVFKKRGVEHIKRK-SSDOTTSWSA-N 207.220 1.279 0 40 BDAB CN(C)S(=O)(=O)NCCC1=CCCCC1 27938558 JNHVEDHOQSUDIR-UHFFFAOYSA-N 232.349 1.273 0 40 BDAB C[C@@H]1C[C@H]1NC(=O)CSCc1cccnc1 72094962 IPOLUDFKNYMXRJ-MWLCHTKSSA-N 236.340 1.839 0 40 BDAB O=C(O)c1cccc(OCC(=O)N2CCCC2)c1 9879519 IDRPAQYBUPWQTD-UHFFFAOYSA-N 249.266 1.386 0 40 BDAB COc1ccc(CN(C)[C@H]2CCOC2=O)cc1C 69492668 UIDVBZPTFAHAAL-LBPRGKRZSA-N 249.310 1.751 0 40 BDAB CCCn1nc(C(=O)OCC(F)F)ccc1=O 69705665 FIFQKOPBNPWSSE-UHFFFAOYSA-N 246.213 1.075 0 40 BDAB CC(C)CC(=O)/N=c1/nc(S)ss1 8681055 BLJCYFBCIKPFBW-UHFFFAOYSA-N 234.371 1.967 0 40 BDAB CCNCc1nc2ccccc2c(=O)[nH]1 19229928 DDJPQVGLVUJLSQ-UHFFFAOYSA-N 203.245 1.033 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1CC([C@@H]2CCCCN2)C1 95913230 CRKUYKGXHZMQDL-NSHDSACASA-N 240.347 1.995 0 40 BDAB in-vitro CC(C)OC[C@H](O)CN[C@H](C)C(C)(C)C 89887795 VREVIQZMKZVJKW-GHMZBOCLSA-N 217.353 1.797 0 40 BDAB Cc1ccc([C@H]2C[C@@]2(N)C(=O)O)cc1C 62713219 FWNMNSGLTGJTAR-PWSUYJOCSA-N 205.257 1.573 0 40 BDAB CO[C@H]1CCN(c2ncc(Cl)cn2)C1 238958780 YFZBWZAGDRPODR-QMMMGPOBSA-N 213.668 1.355 0 40 BDAB CSc1nnc2cc(C)nc(SC)n12 524734290 QPZONXHNFFFPMQ-UHFFFAOYSA-N 226.330 1.877 0 40 BDAB COc1ccc(N[C@H]2CCC[C@H]2N)c(OC)c1 218877323 IBZZGXWTOISVDD-MNOVXSKESA-N 236.315 1.996 0 40 BDAB O=C(N[C@@H]1CCC[C@@H]1F)c1cncc(F)c1 335898240 QFLULMSCKUFQBU-VHSXEESVSA-N 226.226 1.841 0 40 BDAB COC(=O)c1cc(C(=O)O)c(Br)o1 217907496 FVWPJHFISDAUCE-UHFFFAOYSA-N 249.016 1.527 0 40 BDAB CNCCc1nc(-c2ccccc2)no1 43598891 KRMGICDHSZJFFL-UHFFFAOYSA-N 203.245 1.499 0 40 BDAB in-vitro CC(C)Nc1ccncc1S(=O)(=O)O 72210675 CXJIMALKICHTMF-UHFFFAOYSA-N 216.262 1.149 0 40 BDAB COc1ncccc1CNC(=O)N1CCCC1 44909185 UGYFKKAKSFDKSJ-UHFFFAOYSA-N 235.287 1.396 0 40 BDAB CC1(C)CC(NCc2ncc[nH]2)CC(C)(C)N1 49714709 NOXDMJFZUKIYIF-UHFFFAOYSA-N 236.363 1.809 0 40 BDAB C[n+]1cccc(-c2nc3cc(N)ccc3o2)c1 226778101 DOTJMUXQYJURFW-UHFFFAOYSA-N 226.259 1.902 0 40 BDAB c1cc([C@@H]2CCCN(C[C@@H]3CCOC3)C2)n[nH]1 84613362 NDQGTQAZYBMLRR-NWDGAFQWSA-N 235.331 1.626 0 40 BDAB COCCCNC(=S)Nc1ncccc1O 223888845 YZKCQIAKWWSJFD-UHFFFAOYSA-N 241.316 1.110 0 40 BDAB O=C1CCC(=O)N1OCc1ccc(Cl)nc1 43224386 BTVYFZMQSASTIK-UHFFFAOYSA-N 240.646 1.316 0 40 BDAB Cc1noc(Cl)c1CC(=O)N1CCCC1 89532566 TTZZJVSUNNGEAR-UHFFFAOYSA-N 228.679 1.801 0 40 BDAB COC(=O)/C(=C/c1cccc(OC)c1)NC(C)=O 135782238 YCHSIKXASLMUFN-WQLSENKSSA-N 249.266 1.345 0 40 BDAB Cc1cc(Cc2ccc(F)c(F)c2)c(=O)[nH]n1 199774407 DOXLEBXYNKUBRX-UHFFFAOYSA-N 236.221 1.947 0 40 BDAB CCOCCC(=O)Oc1c(C)nn(C)c1C 96424034 FVBFDKZUANZBQL-UHFFFAOYSA-N 226.276 1.369 0 40 BDAB O=C(N[C@@H]1CCCC[C@H]1CO)C1=CCCC1 95443396 KPDCJACZHZCKHD-NWDGAFQWSA-N 223.316 1.764 0 40 BDAB Cc1ccc(N2CC[C@@H](OCC(=O)O)C2)cc1 96528342 FKLCFAZGSLPGHF-GFCCVEGCSA-N 235.283 1.675 0 40 BDAB N[C@H]1CCN(Cc2nccc3ccccc23)C1 96523495 DJDYVYHPPKNEJB-LBPRGKRZSA-N 227.311 1.768 0 40 BDAB COc1cc(Br)ccc1CCN 13450403 OTADZJZZPXOZQT-UHFFFAOYSA-N 230.105 1.959 0 40 BDAB COc1ccc(CNc2cnn(CCO)c2)cc1 237205954 BAFHVUSDFILYKW-UHFFFAOYSA-N 247.298 1.496 0 40 BDAB CC(C)n1c(O)nc(Cl)c(Cl)c1=O 96524092 MGLDJTXTRPUZPP-UHFFFAOYSA-N 223.059 1.837 0 40 BDAB COc1ccc(OC(=O)c2cnn(C)c2)cc1C 96442482 DRVVWBUEQJAOGF-UHFFFAOYSA-N 246.266 1.956 0 40 BDAB CCOC(=O)c1cnc2cccc(N)c2c1 91692881 CRHQHVDNHKUISX-UHFFFAOYSA-N 216.240 1.994 0 40 BDAB c1ccc(OC[C@H]2CNCc3cncn3C2)nc1 96207921 WQOULANHPLLWGG-NSHDSACASA-N 244.298 1.077 0 40 BDAB CC(C)Oc1c(C(=O)O)cnn1C(C)C 95096613 HUQPAVQEGKOSAI-UHFFFAOYSA-N 212.249 1.949 0 40 BDAB Cc1c(CNCc2ccnn2C(C)C)cnn1C 256055217 ZTUMXEAEDWHGNB-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CCCN(CC)Cc1nn(C)cc1C(=O)O 575441298 AVTGSGMIAOOVIR-UHFFFAOYSA-N 225.292 1.350 0 40 BDAB CC[C@](C)(N)c1nc(C(C)C)cc(=O)[nH]1 68577524 IHEDWRBRZOYWPE-NSHDSACASA-N 209.293 1.477 0 40 BDAB in-vitro O=C(c1ccc2cc[nH]c2c1)N1CCOCC1 32481561 CPLJDNFVGMXJLO-UHFFFAOYSA-N 230.267 1.640 0 40 BDAB O=C(O)c1nnn(Cc2ccccc2)c1C1CC1 50223775 VHOVIDPMVCKOBW-UHFFFAOYSA-N 243.266 1.902 0 40 BDAB CC[C@H](C)[C@@H](CO)N1C(=O)c2ccccc2C1=O 96308454 JSNQKOOQZZKVLB-JOYOIKCWSA-N 247.294 1.690 0 40 BDAB CC(C)(C)OC(=O)CCC(=O)Nc1cc[nH]n1 192389746 BHJGIHLGHITVNN-UHFFFAOYSA-N 239.275 1.470 0 40 BDAB FC1(F)Oc2ccc(C3CNC3)cc2O1 238677588 YHPJCIZGBIDCIP-UHFFFAOYSA-N 213.183 1.695 0 40 BDAB O=S(=O)(c1ccc(F)cc1)[C@H]1CCCNC1 34103791 OFKVKYJHTPNLOU-NSHDSACASA-N 243.303 1.351 0 40 BDAB CCCCCOC(=O)CSc1ncn[nH]1 5418659 WDBOTHRXJIVCAA-UHFFFAOYSA-N 229.305 1.630 0 40 BDAB O=C(O)[C@@H]1CCc2nnc(-c3ccccc3)n21 5722564 FIKPWKRRSVNLKZ-VIFPVBQESA-N 229.239 1.517 0 40 BDAB CO[C@@H]1SCCn2c1nc1ccccc1c2=O 5809925 AZVHGIUTLRZVSE-GFCCVEGCSA-N 248.307 1.788 0 40 BDAB COc1ccccc1-n1ccnc(OC)c1=O 13362850 ABXDHLLEVYNVIJ-UHFFFAOYSA-N 232.239 1.250 0 40 BDAB CC(=O)N1[C@H](c2ccco2)SC[C@H]1C(=O)O 4218847 TUMPYVWHXLSDJY-CBAPKCEASA-N 241.268 1.327 0 40 BDAB in-vitro O=C(c1ccccn1)N1C[C@@H]2CCC[C@H](C1)C2O 95398887 XHVUUILREJMACE-QYJAPNMZSA-N 246.310 1.315 0 40 BDAB Cc1ncnc2[nH]c([C@H](O)c3ccccc3)nc12 8616396 XHMFKAYOYDAMBJ-LLVKDONJSA-N 240.266 1.743 0 40 BDAB Cc1ccc(Nc2ccc(NCCN)nn2)nc1 206580379 CUSSMKYLIIXGJG-UHFFFAOYSA-N 244.302 1.294 0 40 BDAB Cc1nnc2c(N3CCC(F)(F)C3)nccn12 345087742 BTHCSIOTAXALSR-UHFFFAOYSA-N 239.229 1.278 0 40 BDAB COc1ncc(-c2nc(-c3ccco3)no2)cn1 349683369 AUMUQFUFHGYLTI-UHFFFAOYSA-N 244.210 1.795 0 40 BDAB Nc1nc2ccccc2n1C1CCOCC1 36320121 GRQXEZXRRXMPOR-UHFFFAOYSA-N 217.272 1.970 0 40 BDAB COc1cccc(C2(C(=O)O)CCN(C)CC2)c1 20357843 SPLTUIPIVRAQCF-UHFFFAOYSA-N 249.310 1.743 0 40 BDAB OCc1cn(Cc2ccc3ncccc3c2)nn1 52221553 LZPXDPHOVOSYBL-UHFFFAOYSA-N 240.266 1.367 0 40 BDAB CN1CCC(OC(=O)COc2ccccc2)CC1 383098 ILFBQXDBMHQARH-UHFFFAOYSA-N 249.310 1.703 0 40 BDAB COCCCN1CC[C@](O)(C(F)(F)F)C1 95408732 DOLFTMFWVGLFNC-MRVPVSSYSA-N 227.226 1.022 0 40 BDAB CCOC(=O)CC[C@H]1CCCC[C@H]1O 397574 CEAWEXPAEZFKNK-NXEZZACHSA-N 200.278 1.881 0 40 BDAB O=C([C@H]1COc2ccccc2O1)N1CCCCC1 3030465 ITLYOOAPSZVURW-CYBMUJFWSA-N 247.294 1.839 0 40 BDAB COC(=O)c1ccc(N(C)CCC(C)=O)cc1 1702772 QRGAEYULSIGLKU-UHFFFAOYSA-N 235.283 1.889 0 40 BDAB CO[C@H]1OCCC[C@@H]1OC(=O)c1ccccc1 1668149 YQWQUEYXARVSQW-AAEUAGOBSA-N 236.267 1.995 0 40 BDAB COCC(=O)Nc1ccc(C(=O)NC2CC2)cc1 24990220 DRRGSQOOEJYBTB-UHFFFAOYSA-N 248.282 1.164 0 40 BDAB CC(=O)O[C@@H]1C[C@H]2C(=O)C[C@]1(C)C2(C)C 4137032 LJJDMLPORNJBCT-XRNSZHNASA-N 210.273 1.943 0 40 BDAB CN1CCN(C(=S)NC2CCCC2)CC1 4616843 LCCWAPBJFNRLLN-UHFFFAOYSA-N 227.377 1.051 0 40 BDAB S=C(NC[C@@H]1CCCO1)Nc1ccccn1 7369880 BLUKSMLKZGUNTM-VIFPVBQESA-N 237.328 1.547 0 40 BDAB CCOCCN1CC[C@@H](OC(C)=O)[C@@H](C)C1 1873442 MHUCZGOYYLQXQM-CMPLNLGQSA-N 229.320 1.296 0 40 BDAB CO[C@H]1CNC(=S)N1c1ccc(C)cc1 57352056 PVKIRWRTCCUUBN-JTQLQIEISA-N 222.313 1.662 0 40 BDAB CCCN1C(=O)c2ccccc2S1(=O)=O 2483444 ZQAJMKNVQVOICB-UHFFFAOYSA-N 225.269 1.241 0 40 BDAB CCCc1nnc2n1N=C(CC(=O)O)CS2 11729729 QDSMXKDBZJPHSB-UHFFFAOYSA-N 240.288 1.015 0 40 BDAB in-vitro Nc1ccc(NC(=O)[C@@H]2CCCO2)c(F)c1 20157289 ZVTOGTGLXDQCNK-JTQLQIEISA-N 224.235 1.525 0 40 BDAB O=C(Nc1nc[nH]n1)NC1CCCCC1 2753987 CDWOFAUONBAWNG-UHFFFAOYSA-N 209.253 1.259 0 40 BDAB Nc1ccc(-c2cn(CC(=O)O)cn2)cc1 22114792 SWOXAMWTRULTNQ-UHFFFAOYSA-N 217.228 1.217 0 40 BDAB Cc1nn(CC(=O)N2CCCC2)c(C)c1Cl 27982041 WMOAJLULRYNHBT-UHFFFAOYSA-N 241.722 1.776 0 40 BDAB COc1ccc([C@H](N)CC(=O)O)cc1Cl 4384441 JTMCTXSKEUTZNI-MRVPVSSYSA-N 229.663 1.823 0 40 BDAB COc1cc(=O)oc(C)c1C(=O)C[C@@H](C)OC 14684069 VYMFDNISAJNCNA-SSDOTTSWSA-N 240.255 1.565 0 40 BDAB C[C@@H](Sc1nccn1C)C(=O)NC1CC1 7119043 SMAIMQJUNDFOPU-SSDOTTSWSA-N 225.317 1.179 0 40 BDAB CCN(CC)c1ccc(NC(=O)COC)cn1 16679805 YHFNCIBBKLRHOC-UHFFFAOYSA-N 237.303 1.513 0 40 BDAB Cc1cccc(CS(=O)(=O)[C@H](C)[C@H](C)O)c1 76065241 OEJFFCGVTKDEQO-WDEREUQCSA-N 242.340 1.679 0 40 BDAB Nc1cccc(NC(=O)[C@H]2CCCO2)c1 20157014 XOHYPHZQAPBOPU-SNVBAGLBSA-N 206.245 1.386 0 40 BDAB CSCCN(C)CC(=O)N1CCCC[C@@H]1C 97017018 HLGFPGZRZMNHKD-NSHDSACASA-N 244.404 1.682 0 40 BDAB COC(=O)[C@H](NCc1ccn(C)c1)C(C)(C)C 97058820 QTIGJJMJWLJXAL-NSHDSACASA-N 238.331 1.702 0 40 BDAB CSCC(=O)Nc1ccc(O)cc1F 82879353 IKJGGOZWKPQZEI-UHFFFAOYSA-N 215.249 1.833 0 40 BDAB Cc1ccc(C2(CN)CCOCC2)nc1 82932860 OKHXJZLEYZKSGM-UHFFFAOYSA-N 206.289 1.397 0 40 BDAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCNCC1 19410324 IZXNYTDXANPLQL-LLVKDONJSA-N 244.338 1.964 0 40 BDAB Cc1[nH]nc(NS(C)(=O)=O)c1CC(C)C 97103845 YJKCGNBDGOOTGM-UHFFFAOYSA-N 231.321 1.288 0 40 BDAB C[C@H]1[C@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86255468 WHYRSTZRPZXWFG-JGVFFNPUSA-N 229.276 1.717 0 40 BDAB in-vitro COCc1ccnn1CCC(F)(F)F 408715560 BRUCGAUTPRXSOS-UHFFFAOYSA-N 208.183 1.982 0 40 BDAB Oc1ccc(-c2nc(C3CCNCC3)n[nH]2)cc1 64875550 LJLJBGYJORQZKK-UHFFFAOYSA-N 244.298 1.644 0 40 BDAB C[C@H](NCc1cnc(N)nc1)c1ccccc1 62717355 LLSHHJDIRHGIOS-JTQLQIEISA-N 228.299 1.910 0 40 BDAB CC(C)C(C(=O)O)(C(=O)O)c1ccccc1 3850121 UCVDDOYNNJKCLL-UHFFFAOYSA-N 222.240 1.750 0 40 BDAB biogenic COC(=O)c1cn(-c2ccccc2OC)cn1 34506265 SUVUTOOYDZFWGP-UHFFFAOYSA-N 232.239 1.668 0 40 BDAB CC(=O)NCC(=O)Nc1ccc(C)cc1 74688333 NPJCZDKEENYXND-UHFFFAOYSA-N 206.245 1.070 0 40 BDAB Cc1ccc(OCCN(C)CCC(=O)O)cc1 37855124 JYHXSSORKXLKJL-UHFFFAOYSA-N 237.299 1.780 0 40 BDAB CCN(CC)Cc1nc([C@H](N)C(C)C)no1 70453695 GAUIVOCASWXRMS-SNVBAGLBSA-N 226.324 1.567 0 40 BDAB CC(=O)Nc1nc(C(=O)N2CCCC2)cs1 32913972 YZDOKOVSKUIFRO-UHFFFAOYSA-N 239.300 1.338 0 40 BDAB Cc1nn(C)c2c(NC3CC3)ncnc12 32649443 CGDTWYWRINRWDW-UHFFFAOYSA-N 203.249 1.246 0 40 BDAB CCn1nc(I)cc1C 72339565 KBZGPCFLSCXMNL-UHFFFAOYSA-N 236.056 1.816 0 40 BDAB C[C@H]1CN(Cc2ccccc2C(=O)O)CCN1 39952316 SPNPIRJYZZYVJS-JTQLQIEISA-N 234.299 1.179 0 40 BDAB CCOC(=O)[C@@H](CN)[C@H](C(C)C)N1CCCC1 72210501 WZCJBBPBXGAPGC-RYUDHWBXSA-N 242.363 1.245 0 40 BDAB COc1ccc(CN(CCN)C(C)C)cc1 32014355 RTWFPGPICCYIOP-UHFFFAOYSA-N 222.332 1.864 0 40 BDAB C[C@H]1C[C@](N)(C(=O)O)c2cc(F)ccc2O1 34164558 IFJLLYGZXTWBJC-UPONEAKYSA-N 225.219 1.235 0 40 BDAB CCN(CC(=O)O)Cc1ccccc1OC 32014421 GMWGONOVOGWZTA-UHFFFAOYSA-N 223.272 1.602 0 40 BDAB Cc1nn(C)c(CN(C)C)c1Br 72220839 PEYGMZQJGBVRPS-UHFFFAOYSA-N 232.125 1.553 0 40 BDAB CCOc1ccc2[nH]c3c(c(=O)c2c1)CNCC3 72221263 PTSVEKYCFRHFNP-UHFFFAOYSA-N 244.294 1.573 0 40 BDAB CS(=O)(=O)NCCOc1ccc(Cl)cc1 48302167 VTZJFBWLIGLSBS-UHFFFAOYSA-N 249.719 1.268 0 40 BDAB COc1ccccc1-n1cccc(C(=O)O)c1=O 49832075 AYQUGJYTQXGTIN-UHFFFAOYSA-N 245.234 1.544 0 40 BDAB CC(C)(C)OC(=O)[C@@H](N)C[C@@H]1CCCNC1 88247616 HXRMBJYKFKADGB-UWVGGRQHSA-N 228.336 1.045 0 40 BDAB COc1cc(NC(=S)NC(C)C)ncn1 225181254 XCFYSOKLIPLHIN-UHFFFAOYSA-N 226.305 1.180 0 40 BDAB C[C@@H]1CN(C(=O)CCc2cccs2)CCO1 40670709 YEZAIQPDSSLTOU-SNVBAGLBSA-N 239.340 1.928 0 40 BDAB CCc1ccc(C(=O)N2CCN(C)CC2)o1 46417537 FFCYIPCJCWNBCG-UHFFFAOYSA-N 222.288 1.230 0 40 BDAB CCCn1cc([C@@H](O)C2(CN)CCC2)cn1 85395976 TZWBMYLRYRXZDN-LLVKDONJSA-N 223.320 1.456 0 40 BDAB CNC(=O)Cc1noc(/C=C/c2ccco2)n1 96469594 BJHCEFKHCZZGPY-SNAWJCMRSA-N 233.227 1.122 0 40 BDAB CC(C)(C)c1cc(CN2CC[C@@H](N)C2)n[nH]1 96523500 UHMFOWIZVOTWEQ-SECBINFHSA-N 222.336 1.240 0 40 BDAB CC[C@@H]1CO[C@@]2(CCN(C(=O)c3cc[nH]n3)C2)C1 96089627 BUSRSKXIOUQFOA-GWCFXTLKSA-N 249.314 1.441 0 40 BDAB COC(=O)[C@H]1CNC[C@@H]1c1sccc1C 396830341 RHBJKDNSPWPFRO-IUCAKERBSA-N 225.313 1.533 0 40 BDAB CC(C)Cn1ccc(Cl)c(C=O)c1=O 575423657 QCNMIRXJQGALOE-UHFFFAOYSA-N 213.664 1.970 0 40 BDAB O=C(CN1C[C@@H]2CCC[C@H]2C1)NCc1ccco1 152721678 OJYQFDDALCZNRM-RYUDHWBXSA-N 248.326 1.628 0 40 BDAB O[C@H]1CC[C@H]1Nc1ncc(Br)cn1 585297563 GSTFRQLOGCLOPC-RQJHMYQMSA-N 244.092 1.174 0 40 BDAB O=C(NC[C@H](O)C1CCCCC1)c1ccco1 69497019 FGVWWXQHDJGEJB-NSHDSACASA-N 237.299 1.951 0 40 BDAB CN1CCNC[C@H]1c1cc(F)cc(F)c1 83346913 XLDKIWJPXIDOGJ-NSHDSACASA-N 212.243 1.541 0 40 BDAB CCc1nc(CC)n(CC(=O)N(CC)CC)n1 84489944 RKOWQYNQYZSHTF-UHFFFAOYSA-N 238.335 1.271 0 40 BDAB Cc1cccc(Nc2cnc(N)nc2N)c1 15858155 AVFIBIOBEPPHEO-UHFFFAOYSA-N 215.260 1.693 0 40 BDAB COc1ccc(NC(=O)c2cncc(C)n2)cn1 1889108903 TXFJELPUUWWZRB-UHFFFAOYSA-N 244.254 1.441 0 40 BDAB CCn1ncc(C(=O)N2CCCC[C@@H]2C)c1N 1548919385 OTSFUJMLASXUSK-VIFPVBQESA-N 236.319 1.500 0 40 BDAB O=C(NCc1ccccc1)Nc1cnsn1 6885175 YHINPSDLCHFWML-UHFFFAOYSA-N 234.284 1.860 0 40 BDAB Cc1cc(NC(=O)NCC[C@@H]2CCCO2)no1 25236635 SHSOHYKGKOUNMI-VIFPVBQESA-N 239.275 1.674 0 40 BDAB O=C1CC[C@@]23CC(=O)O[C@@H]2CCC[C@H]3C1 5600447 QOPGYXFUNBRGFI-XRNSZHNASA-N 208.257 1.841 0 40 BDAB COc1ccccc1OCC(=O)NC(C)C 5381094 WWKHSXLEQLLBJQ-UHFFFAOYSA-N 223.272 1.599 0 40 BDAB CC[C@H](C)[C@@H](N)C(=O)N1CCC(C)CC1 19489291 ABKYPXAITGORTR-WDEREUQCSA-N 212.337 1.618 0 40 BDAB C[C@H](NCc1cccc(Cl)c1)C(=O)O 19787710 XIHGMNSNGOKCMA-ZETCQYMHSA-N 213.664 1.903 0 40 BDAB c1ccc(C[C@H]2CC3(CCNCC3)CO2)nc1 205697041 ALYXAMZFDNMFSK-ZDUSSCGKSA-N 232.327 1.783 0 40 BDAB CCCN1CCC(N[C@H](CC)CO)CC1 20194543 SDVABVCOTZNZGD-LLVKDONJSA-N 214.353 1.221 0 40 BDAB O=C(COC(=O)C1CC1)Nc1cccc(F)c1 5117502 SIECMKUNFVCEQT-UHFFFAOYSA-N 237.230 1.717 0 40 BDAB Cc1cnc(C(=O)Nc2cccnc2)cn1 30856734 AGGJWFQPSUFLNQ-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB CC(=O)NCCC(=O)Nc1ccc(C)cc1F 21053370 GOVRWLSRZJSTMR-UHFFFAOYSA-N 238.262 1.599 0 40 BDAB CC[C@H](C)NC(=O)c1cnn(-c2ccccc2)n1 32674515 RIUVCWHTGIGQMX-JTQLQIEISA-N 244.298 1.796 0 40 BDAB O=C(NC1CCCC1)c1ccc2[nH]nnc2c1 32757553 PDMMYVFFRLTCHW-UHFFFAOYSA-N 230.271 1.630 0 40 BDAB COCCNc1nn2cc(C)nc2s1 22976817 FSNJELUQDGCZIM-UHFFFAOYSA-N 212.278 1.158 0 40 BDAB CC(C)Oc1ccc([C@H]2CC(=O)NC(=O)N2)cc1 51655 MGSLQEASUCFCIJ-LLVKDONJSA-N 248.282 1.744 0 40 BDAB COc1ccc(O)c2c(=O)ccccc12 1617864 ZLUYWOMUAFRABD-UHFFFAOYSA-N 202.209 1.914 0 40 BDAB c1ccc(OCCNC2CCNCC2)cc1 34566418 VVPXXCZQUVGKCW-UHFFFAOYSA-N 220.316 1.407 0 40 BDAB in-vitro CC(=O)NCCSC(=O)c1ccccc1 1721182 FFSICNPQENQANW-UHFFFAOYSA-N 223.297 1.696 0 40 BDAB CCCC[C@@H](S[C@@H](CC)C(N)=O)C(=O)O 1751575 AJRUWQZWPMYYGR-JGVFFNPUSA-N 233.333 1.627 0 40 BDAB CCCC[C@](CC)(SCC(N)=O)C(=O)O 1752434 CMCJKRCXLRARIV-JTQLQIEISA-N 233.333 1.629 0 40 BDAB CO[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 2547054 DMYVPYRBIFQPBV-RYUDHWBXSA-N 235.283 1.218 0 40 BDAB S=c1[nH]nc(N2CCOCC2)n1C1CC1 12505167 DKVLZBQFDDRIOK-UHFFFAOYSA-N 226.305 1.112 0 40 BDAB in-vitro O=C1NC(=O)c2c(Cl)ccc(Cl)c21 114798600 BIXWQKYACRKUFW-UHFFFAOYSA-N 216.023 1.877 0 40 BDAB COC[C@@H](C)NC(=O)c1scnc1C 44939290 HETAXJWMOKCAGJ-ZCFIWIBFSA-N 214.290 1.216 0 40 BDAB Cc1ccc([C@@H]2CCCN2S(C)(=O)=O)o1 72286615 SPNITBCZZPRZSL-VIFPVBQESA-N 229.301 1.685 0 40 BDAB CC(=O)Nc1cc(NC(=O)CCN)ccc1F 37764685 ITJHYKUIRUIPCU-UHFFFAOYSA-N 239.250 1.071 0 40 BDAB O=C(c1ccccc1)N1CCC(O)CC1 2575312 PHNPWISXEGFAHM-UHFFFAOYSA-N 205.257 1.284 0 40 BDAB CC(C)OCCCNCc1ccccn1 2522997 MYIAQPLPXUNNRJ-UHFFFAOYSA-N 208.305 1.986 0 40 BDAB COc1cccc(Cn2cc(N)cn2)c1 2558386 CWKKCWFXWWPOSH-UHFFFAOYSA-N 203.245 1.522 0 40 BDAB in-vitro CCCn1nc(C(=O)O)c2ccccc2c1=O 3268137 CUMOZGCBOOCTCX-UHFFFAOYSA-N 232.239 1.505 0 40 BDAB O=C(NCCc1ccccc1)c1csnn1 11914775 NNOAIMDGXCTXAI-UHFFFAOYSA-N 233.296 1.511 0 40 BDAB O=C(NC1CC1)c1nc(-c2cccnc2)no1 12322338 QWVPPLNIBBAFCT-UHFFFAOYSA-N 230.227 1.024 0 40 BDAB CC(C)C(=O)N1CC[C@H](NCC2CC2)[C@@H](C)C1 95402498 UFKZREJRNBWRPL-AAEUAGOBSA-N 238.375 1.879 0 40 BDAB C(=C/N1CCCC1)\c1nnnn1-c1ccccc1 55116615 LBWSGNVMRJXSLA-DHZHZOJOSA-N 241.298 1.729 0 40 BDAB NCc1nc(C2(c3ccccc3)CCC2)no1 62780275 XPLNVSQVGFMIMB-UHFFFAOYSA-N 229.283 1.998 0 40 BDAB CC(C)[C@@H]1NC(=O)N(Cc2ccccc2)C1=O 12985011 SWYYFUPNORDTGL-NSHDSACASA-N 232.283 1.763 0 40 BDAB COCCn1cc(C(F)(F)F)ccc1=O 71516696 PARSZZOHNHMTOR-UHFFFAOYSA-N 221.178 1.514 0 40 BDAB CCC(=O)N(C)Cc1ccc(C(=O)OC)cc1 71873404 YLNOYHUKGGSZEU-UHFFFAOYSA-N 235.283 1.842 0 40 BDAB O=C(Cc1c[nH]c2ccccc12)NC1CC1 8034982 HLBNYBSULXFFKN-UHFFFAOYSA-N 214.268 1.989 0 40 BDAB CCc1nonc1NC(=O)c1cccc(OC)c1 16753506 MPPCYZNSWYBIEP-UHFFFAOYSA-N 247.254 1.893 0 40 BDAB c1cc2nnnn2nc1NC1CCCCCC1 8942786 BLSHCPAHWFHZIH-UHFFFAOYSA-N 232.291 1.654 0 40 BDAB COC(=O)Cc1c(OC)cccc1OC 95635164 JLKNYVDHXZQZKF-UHFFFAOYSA-N 210.229 1.419 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccc[nH]1)C(C)(C)CN(C)C 85290015 XBIALINELMAHBV-JTQLQIEISA-N 237.347 1.721 0 40 BDAB CCc1nc([C@@H]2CCCN2Cc2ccno2)no1 75573246 SGOFOPMBYZOTHU-JTQLQIEISA-N 248.286 1.957 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1ccccc1C(F)(F)F 62713103 XDKYMXKEARMIFI-WPRPVWTQSA-N 245.200 1.975 0 40 BDAB O=C(O)[C@@H]1O[C@H]1c1ccccc1Br 67801482 MPYXZBLIAUVRGB-JGVFFNPUSA-N 243.056 1.974 0 40 BDAB O=C(O)c1cn[nH]c1CCc1ccccc1 38580626 DYJJQMBSLWADEL-UHFFFAOYSA-N 216.240 1.893 0 40 BDAB CC(C)[C@](C)(O)CNC(=O)/C=C/c1cccnc1 75254799 BSXPXFYSQGZIBO-PSKZRQQASA-N 248.326 1.618 0 40 BDAB NC(=O)[C@@H](N)c1ccc(C(F)(F)F)cc1 37460198 GQYJFMBVKKVYEU-ZETCQYMHSA-N 218.178 1.191 0 40 BDAB CC[C@H]1CCCCN1C(=O)[C@@H]1CCCNC1 37083411 HSZUFHVLTQMLAL-NEPJUHHUSA-N 224.348 1.777 0 40 BDAB O=C(Cc1ccccc1)N1CCC[C@@H]1CO 31870216 DQAMUVCRKGSGKA-GFCCVEGCSA-N 219.284 1.212 0 40 BDAB CC[C@H](N)c1ccc(N2CCN(CC)CC2)nc1 72225553 GGUOOVJEERFBPA-ZDUSSCGKSA-N 248.374 1.633 0 40 BDAB c1ncc(N2CCCC2)nc1C1CCNCC1 72386378 DXKWSPQMYHKJPE-UHFFFAOYSA-N 232.331 1.544 0 40 BDAB CC(C)N(C)C[C@@H]1CCCCN1CCN 79419011 NDTDLOBXIYRUBZ-LBPRGKRZSA-N 213.369 1.140 0 40 BDAB CN(C)[C@H]1CCCC[C@@H]1N(CCN)C1CC1 79406396 VFPRPBYSHOJXEH-STQMWFEESA-N 225.380 1.282 0 40 BDAB COCCNc1ccc([C@@H]2CCCN2C)nc1 72383416 FYBDHRLMVAMXKF-ZDUSSCGKSA-N 235.331 1.907 0 40 BDAB CCC(=O)N1CCc2cc(C(=O)O)ccc21 36378530 OBPPDXQBSPJLET-UHFFFAOYSA-N 219.240 1.684 0 40 BDAB Cc1cc(N(C)C)cc([C@H]2CCCN2CCO)n1 72356893 RNQYJAVKFRERBE-CQSZACIVSA-N 249.358 1.585 0 40 BDAB C[C@@]1(c2cccc3cnccc23)NC(=O)NC1=O 72220813 HQPWOSMYMWUASS-ZDUSSCGKSA-N 241.250 1.289 0 40 BDAB Brc1cccc(COC2CNC2)c1 42770098 CSJNJFPKQSDBCZ-UHFFFAOYSA-N 242.116 1.938 0 40 BDAB CCCS(=O)(=O)N1CCCC[C@H]1CC 45929207 LBLQHMYDBVXJDA-SNVBAGLBSA-N 219.350 1.991 0 40 BDAB Cn1nc(OC[C@H]2CCCO2)c2cc(N)ccc21 225771238 GDWOVQUCTNQOFZ-SNVBAGLBSA-N 247.298 1.713 0 40 BDAB Cc1ccoc1C(=O)N1C[C@H](C)OC[C@H]1C 45448405 ZQMPXNGVMHULHA-ZJUUUORDSA-N 223.272 1.837 0 40 BDAB Cc1ccc(C2(C(=O)O)CC(=O)C2)cc1C 82999590 URXWAOAYUQEBSU-UHFFFAOYSA-N 218.252 1.989 0 40 BDAB COc1cc(N)ccc1[C@@H]1CCNC(=O)C1 199777339 JSLCROMMLYOBCR-MRVPVSSYSA-N 220.272 1.271 0 40 BDAB CCOC(=O)[C@@H](CC)n1cnc(Cl)n1 238857240 YLBCYSQZLLUZFN-ZCFIWIBFSA-N 217.656 1.446 0 40 BDAB Cn1c2c(ccc1=O)CCN(CC1CCC1)CC2 96067727 IWUYLWWMYUDNFF-UHFFFAOYSA-N 246.354 1.586 0 40 BDAB O=C([C@@H]1COc2ccccc2O1)N1CC=CCC1 238876458 ODZAHGDPKCGVBO-ZDUSSCGKSA-N 245.278 1.615 0 40 BDAB CCCN1CCN(C[C@@H](N)CCSC)CC1 96523864 CEKYCLWLJSWZOC-LBPRGKRZSA-N 245.436 1.094 0 40 BDAB FC(F)Oc1ccccc1Cn1cncn1 96417370 WPGXSZDSTIQITQ-UHFFFAOYSA-N 225.198 1.928 0 40 BDAB CCN1C[C@H](COC(=O)c2ccco2)CC1=O 96416240 QLLKWHAGTONANV-SECBINFHSA-N 237.255 1.305 0 40 BDAB Cc1ccn2ncc([C@H]3C[C@H]3C(=O)O)c2c1 96509114 HRDUPTIIXSBRAP-DTWKUNHWSA-N 216.240 1.831 0 40 BDAB C[C@H](C1CCC1)N1C(=O)NC(C)(C)C1=O 348906669 HGRCBEINMKMSLX-SSDOTTSWSA-N 210.277 1.505 0 40 BDAB COCCCNCc1cnn(CC(F)F)c1 256051604 JVAOAYHHYMWDJL-UHFFFAOYSA-N 233.262 1.274 0 40 BDAB CCn1nc(C)c(CNc2ccn(C)n2)c1F 256050137 CWULFYBBGQURGT-UHFFFAOYSA-N 237.282 1.696 0 40 BDAB CNCC(=O)Nc1nc(CC(C)(C)C)cs1 440566093 CVOAYUCDMHLRKF-UHFFFAOYSA-N 241.360 1.890 0 40 BDAB C[C@H]1C[C@H](NC[C@H](O)CO)CC(C)(C)C1 4803905 IMTMQBHEIQEOEX-DCAQKATOSA-N 215.337 1.144 0 40 BDAB Cc1ccccc1[C@H](C1CC1)N1C(=O)CNC1=O 272354529 GAJQBQNNIBCFBD-ZDUSSCGKSA-N 244.294 1.998 0 40 BDAB CC[C@@H]1CCN1C(=O)c1nnc(C(C)(C)C)o1 631423931 GXOFKDXHGKQSRM-MRVPVSSYSA-N 237.303 1.992 0 40 BDAB Nc1cc(Br)nn1CC(F)F 953061410 SVDTXJFRYMMMTA-UHFFFAOYSA-N 226.024 1.493 0 40 BDAB O=C(Nc1ccc2c(c1)CCO2)[C@H]1CCCCN1 37045095 KPKWINPWAWXHOU-GFCCVEGCSA-N 246.310 1.702 0 40 BDAB in-vitro CC(C)(C)OC(=O)N(CCO)CCCF 1776011102 FHMNBDWHTXDLOT-UHFFFAOYSA-N 221.272 1.575 0 40 BDAB O=C(O)CNC(=O)C1(c2ccccc2F)CC1 82265877 FBTHSICOXVOHAD-UHFFFAOYSA-N 237.230 1.058 0 40 BDAB CCCCOc1ccc(CC(N)=O)cc1 2545429 RSMPEQBSFXBQMJ-UHFFFAOYSA-N 207.273 1.893 0 40 BDAB in-vitro CCC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 4850537 LINWPELZIGAPMX-UHFFFAOYSA-N 244.294 1.870 0 40 BDAB NCC1CCN(c2ncnc3[nH]ccc23)CC1 29050937 QCXQFRHFMCBJBN-UHFFFAOYSA-N 231.303 1.133 0 40 BDAB CCSCCS[C@@H](CC(=O)O)C(=O)O 5467521 RGFHVLRJKYVFQN-LURJTMIESA-N 238.330 1.401 0 40 BDAB COCCC(=O)N1CC[C@H](c2nccc(C)n2)C1 205681428 ZZVXUSMLLGFJLT-NSHDSACASA-N 249.314 1.137 0 40 BDAB CCN1CCC(N(C)CCCF)CC1 151357649 WYMUMBITWWAMLE-UHFFFAOYSA-N 202.317 1.762 0 40 BDAB C[C@H]1CN(CC2CCNCC2)C[C@@H](C)O1 21948837 SXCAMRDUPBADFT-PHIMTYICSA-N 212.337 1.095 0 40 BDAB in-vitro CN(C)C(=O)CN(C)c1nc2ccccc2s1 25371587 OJAVZHRECKQGQV-UHFFFAOYSA-N 249.339 1.821 0 40 BDAB CC[C@H](C)NC(=O)N[C@H](C)[C@@H]1CCCO1 13746277 QPPUIBBAACXHPI-AEJSXWLSSA-N 214.309 1.652 0 40 BDAB Cc1n[nH]cc1CNC(=O)[C@@H](C)C(F)(F)F 79754098 MISUWIAVIBDUDJ-RXMQYKEDSA-N 235.209 1.533 0 40 BDAB CC(C)(C)OC(=O)Nc1c[nH]c(=O)cn1 2113390295 RWKLSEJOOTWDTN-UHFFFAOYSA-N 211.221 1.117 0 40 BDAB COc1nc(Cl)nc(N2CCCC[C@@H]2C)n1 92478 DGVLBSKBWLAKHG-ZETCQYMHSA-N 242.710 1.912 0 40 BDAB C[C@@H](Nc1ccc2nnnn2n1)c1ccccn1 40480435 QUJXBNQACZREFI-MRVPVSSYSA-N 241.258 1.087 0 40 BDAB O=C(O)[C@H]1CCC(=O)N(c2ccccc2)C1 51604289 USERNGMOEBNQGS-VIFPVBQESA-N 219.240 1.514 0 40 BDAB Cc1nc2nc(N)nc(OC(C)C)c2nc1C 339495 BZCRKMQTHLHKRU-UHFFFAOYSA-N 233.275 1.406 0 40 BDAB COc1ccc(CNn2cnnc2)cc1OC 571336 CBDXJBSVQKFZLN-UHFFFAOYSA-N 234.259 1.039 0 40 BDAB Cc1cc(NC(=O)Cc2c(C)nn(C)c2C)no1 22139448 BTBSMYFMQHTPSN-UHFFFAOYSA-N 248.286 1.515 0 40 BDAB NCCC(=O)Nc1ccc2ncccc2c1 54108362 PRRGTVPZMKRAOV-UHFFFAOYSA-N 215.256 1.522 0 40 BDAB O=C(Nc1cc[nH]n1)c1n[nH]c2ccccc12 42413883 QTDTYIVCQABJEG-UHFFFAOYSA-N 227.227 1.538 0 40 BDAB Cc1ccc(F)c(C(=O)N2CCNC[C@H]2C)c1 54369447 RADMFVDBFYGTOO-SNVBAGLBSA-N 236.290 1.568 0 40 BDAB NC(=S)Nc1ccccc1N1CCOCC1 111146 CMMLLKHOSNEVFO-UHFFFAOYSA-N 237.328 1.179 0 40 BDAB O=C(O)c1c(C(F)(F)F)cc[nH]c1=O 77842 BTKJQACWGYUCRA-UHFFFAOYSA-N 207.107 1.092 0 40 BDAB O[C@H]1CCN(c2ncccc2C(F)(F)F)C1 61707426 QYIJCKZXKGPZTR-ZETCQYMHSA-N 232.205 1.671 0 40 BDAB CCCCN[C@H](C(=O)OCC)[C@@H]1CCCOC1 96007168 XZSOCJXCTKVORG-NEPJUHHUSA-N 243.347 1.734 0 40 BDAB C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)CCO 78987316 VBEADJCYWVTYGM-QMMMGPOBSA-N 248.731 1.808 0 40 BDAB NC(=O)c1cc2c(oc1=O)-c1ccccc1OC2 1611942 XOKQOBMVEZKUPL-UHFFFAOYSA-N 243.218 1.298 0 40 BDAB Cc1ccc(NCS(=O)(=O)O)cc1 1755327 DPAFYOWMMQJPDH-UHFFFAOYSA-N 201.247 1.252 0 40 BDAB c1c(N2CC2)cc(N2CC2)cc1N1CC1 1762983 XAFIMVHWWSPOIQ-UHFFFAOYSA-N 201.273 1.147 0 40 BDAB CCONC(=O)c1ccc(N(C)C)cc1 24976052 LQXONHIHCUSOAX-UHFFFAOYSA-N 208.261 1.434 0 40 BDAB CCOc1cc([C@H](N)CC(=O)O)ccc1O 2586123 PWTJYRPYWJVDNF-MRVPVSSYSA-N 225.244 1.265 0 40 BDAB Cc1ccc(C(=O)NCCc2ccccn2)o1 25322982 QZWLMURQTRXWHV-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB OCCC[C@@H](O)CC[C@H](O)CC[C@H]1CCCO1 4684018 PIGDLDTUGIFLAX-FRRDWIJNSA-N 246.347 1.220 0 40 BDAB C[C@@H]1CN(Cc2nnsc2Cl)C[C@@H](C)O1 35164719 QPDPVSSHPXSABO-RNFRBKRXSA-N 247.751 1.801 0 40 BDAB CC(=O)OC12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 100072026 CWYSSFRCRALTAK-WPMGSTCASA-N 238.283 1.973 0 40 BDAB C[C@@H](C(=O)NCc1ccccc1F)n1cncn1 27580924 SKFSKJGQFBCNPV-VIFPVBQESA-N 248.261 1.295 0 40 BDAB COCCS(=O)(=O)NCc1ccccc1C 36181289 RCFPKFZQLYQXMY-UHFFFAOYSA-N 243.328 1.061 0 40 BDAB CCn1cc(NC(=O)c2cccnc2)cn1 58379741 DBHNVDXDHHBCQJ-UHFFFAOYSA-N 216.244 1.550 0 40 BDAB Cc1ccc(C(=O)N(CC(=O)O)CC2CC2)o1 36884918 ADLVOZWKMJTTRW-UHFFFAOYSA-N 237.255 1.525 0 40 BDAB COc1cc(O)c(C(C)=O)c(OC)c1OC 2566128 MLYYVUJNBLMMPE-UHFFFAOYSA-N 226.228 1.621 0 40 BDAB CCNCc1cnn(CC(F)(F)F)c1 54719272 UHDWEJDRQCDRJJ-UHFFFAOYSA-N 207.199 1.555 0 40 BDAB Cc1cccc(OC[C@H](O)CNCC(C)C)c1 26781810 GOLRMULURISJFO-CYBMUJFWSA-N 237.343 1.980 0 40 BDAB NC(=O)CSc1nc(-c2ccccc2)c[nH]1 20904724 DZNQNYXIGOMJJV-UHFFFAOYSA-N 233.296 1.654 0 40 BDAB CCn1cc(NC(=O)c2ccoc2)ccc1=O 47181483 YJTJVKGNTNAXHJ-UHFFFAOYSA-N 232.239 1.714 0 40 BDAB COc1cccc(O[C@H]2CCCNC2)c1 12359724 WOXIEWHYYNLTGH-LBPRGKRZSA-N 207.273 1.826 0 40 BDAB in-vitro C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1C[C@@H]1C(=O)O 37516691 CNOZONPJLKRAJD-IEBDPFPHSA-N 245.278 1.685 0 40 BDAB CC[C@@H]1CCCC[C@H]1NS(C)(=O)=O 48345976 PJWOMHMDVNPUQD-RKDXNWHRSA-N 205.323 1.504 0 40 BDAB COc1ccccc1Oc1ccc2nnnn2n1 12891841 IESDBSQAFDNXKP-UHFFFAOYSA-N 243.226 1.320 0 40 BDAB CNC(=O)c1ccc(OC)c(OC)c1OC 9363933 NPTXPNPLJLTQPU-UHFFFAOYSA-N 225.244 1.072 0 40 BDAB COc1ccc(OC)c([C@H](CN)N(C)C)c1 19796337 PHGQORFMVUSULO-NSHDSACASA-N 224.304 1.265 0 40 BDAB C[C@@H](O)CNCCNCc1ccc(Cl)cc1 22074965 JQSPBIRSZVHZTA-SNVBAGLBSA-N 242.750 1.400 0 40 BDAB Cc1ccc(CNC(=O)CCCC(=O)O)o1 6206432 AETFBBIKDIKGAW-UHFFFAOYSA-N 225.244 1.459 0 40 BDAB O=c1oc2ccc(Cl)cc2n1CCO 6222134 CALUMUONJCYTQK-UHFFFAOYSA-N 213.620 1.240 0 40 BDAB N[C@@H](C(=O)O)c1ccc(OC(F)(F)F)cc1 14611432 KBWQXEWTAXZMRX-SSDOTTSWSA-N 235.161 1.670 0 40 BDAB biogenic,in-vitro CC(=O)N1CCO[C@H](c2cccc(F)c2)C1 66695178 PHSFLTBADXPXHF-LBPRGKRZSA-N 223.247 1.746 0 40 BDAB O=C(O)C[C@@H](Sc1cccs1)C(=O)O 4813653 XJPYNLPDHCIDDI-RXMQYKEDSA-N 232.282 1.768 0 40 BDAB CCONC(=O)c1ccc(NC2CC2)nc1 67288095 ZWWPABZHBLYLMR-UHFFFAOYSA-N 221.260 1.337 0 40 BDAB CSCC(=O)N1CCC[C@@H]1Cn1cccn1 71866204 DWDCKKYHUCHJHG-SNVBAGLBSA-N 239.344 1.237 0 40 BDAB CNC(=O)c1nn(-c2ccc(C)cc2C)nc1C 9603787 UXKCKTYROSSPJU-UHFFFAOYSA-N 244.298 1.552 0 40 BDAB CC(C)(O)CNC(=O)Nc1ccncc1F 97135908 QQGZKZCQORQHSA-UHFFFAOYSA-N 227.239 1.113 0 40 BDAB CC[C@H](O)CCNC(=O)NC[C@H]1CC=CCC1 95418929 KWERGSYYAXUCHL-RYUDHWBXSA-N 240.347 1.803 0 40 BDAB CCOc1cc(OCC)cc(C(N)=O)c1 20136293 FELLKZXNJIYYQC-UHFFFAOYSA-N 209.245 1.583 0 40 BDAB COC(=O)Cn1nccc1C(=O)OC(C)(C)C 408715129 AVOWJCMMIFVWDC-UHFFFAOYSA-N 240.259 1.011 0 40 BDAB COc1ncccc1NC(=O)CCn1cccc1 72970789 KXMJLUSGMQSIQE-UHFFFAOYSA-N 245.282 1.921 0 40 BDAB COc1cccc(C[C@H](C)C(=O)O)c1OC 62711197 PQOHSWORZIVNNA-QMMMGPOBSA-N 224.256 1.967 0 40 BDAB CC(C)c1ccccc1-n1cc(CO)nn1 52221255 QECXKUYFPSMONN-UHFFFAOYSA-N 217.272 1.883 0 40 BDAB CC(C)[C@@]1(C(=O)O)CC[C@@](C)(C(=O)O)O1 3846256 LZIXTQVXBKQFGI-VHSXEESVSA-N 216.233 1.120 0 40 BDAB biogenic COC(=O)COc1cccc2c1CCN2 32501097 JAYCAZMWPWNXIC-UHFFFAOYSA-N 207.229 1.206 0 40 BDAB COc1ccc(-c2ccnc3nncn23)c(F)c1 32095136 YZXJVZBNOOKYIU-UHFFFAOYSA-N 244.229 1.939 0 40 BDAB CN1CCC[C@@H](c2ccc(NCCO)cn2)C1 72383418 ZWYYMYCMRYQSPD-LLVKDONJSA-N 235.331 1.295 0 40 BDAB Cc1cccc(Cn2ncc3c(N)ncnc32)c1 71192939 ZUHJEVUISWSQMZ-UHFFFAOYSA-N 239.282 1.765 0 40 BDAB CCc1ccc([C@@H]2[C@@H](N)C(=O)N2C)cc1 72228292 ROAVTEYLLCLWHX-GHMZBOCLSA-N 204.273 1.089 0 40 BDAB C=Cc1cnc(N2CCNCC2)c(C)c1 72222545 BQIYGLMVVOGONL-UHFFFAOYSA-N 203.289 1.443 0 40 BDAB CCS(=O)(=O)C[C@@H](CO)C1CCCC1 217771292 FUSLKWTYHYAQJU-SNVBAGLBSA-N 220.334 1.220 0 40 BDAB OC[C@H](c1c(F)cccc1F)N1CCOCC1 70453000 GHYCQWTZNVAGBF-LLVKDONJSA-N 243.253 1.330 0 40 BDAB C[C@H](NCC1CCNCC1)c1cnccn1 72203965 HIEXWEJLWGKLEO-JTQLQIEISA-N 220.320 1.127 0 40 BDAB CC(C)C(=O)NCCn1c(=O)oc2ccccc21 72397425 COKKCSPAWSODRJ-UHFFFAOYSA-N 248.282 1.367 0 40 BDAB CS(=O)(=O)c1cccc(Br)n1 88190229 DOSBGYNVIALPBI-UHFFFAOYSA-N 236.090 1.248 0 40 BDAB N[C@@H](CC(=O)O)Cc1cc(Cl)ccc1F 82546259 OBOUBIFPPBWRKF-MRVPVSSYSA-N 231.654 1.824 0 40 BDAB CCn1c(-c2cnnn2C)nc2ccccc21 89305526 PYBZOMNEUXOSOL-UHFFFAOYSA-N 227.271 1.852 0 40 BDAB Cc1cccc(C(=O)CC2OCCO2)c1 85652180 MFHVHANONQNXFY-UHFFFAOYSA-N 206.241 1.941 0 40 BDAB Fc1ccc(-n2cc3c(n2)CCNC3)cc1 84930866 LKZDWSQCIGULEU-UHFFFAOYSA-N 217.247 1.657 0 40 BDAB CCn1nc(C)cc1-c1nnc(N)s1 85166074 MTQKDAKXYFWPEA-UHFFFAOYSA-N 209.278 1.312 0 40 BDAB CC(=O)NC[Si](C)(C)c1ccccc1 195760990 OZZNDVSJHHGLGQ-UHFFFAOYSA-N 207.349 1.277 0 40 BDAB Cc1cccc2[nH]cc([C@H](O)CCN)c12 82380336 QEZDPRFBGVJZSI-LLVKDONJSA-N 204.273 1.859 0 40 BDAB NCc1ccnc(N2CCCCC2=O)c1 98214003 LOTMVLNTGQXAFM-UHFFFAOYSA-N 205.261 1.057 0 40 BDAB Cc1ccc(-n2nnnc2C2CCNCC2)cc1 91690439 MPHDKTRHQXRXSL-UHFFFAOYSA-N 243.314 1.438 0 40 BDAB COC(=O)/C=C\c1ccc(C(=O)OC)o1 98090834 YHEHEVFHOZQFHC-XQRVVYSFSA-N 210.185 1.252 0 40 BDAB Cn1cc(N)c(Oc2ccc(F)cc2)n1 95836600 UGDLWXOJWTVRJV-UHFFFAOYSA-N 207.208 1.934 0 40 BDAB Cc1nn2c(-c3cnn(C)c3C)nnc2s1 95475442 KVNUBVAIHCFYPI-UHFFFAOYSA-N 234.288 1.203 0 40 BDAB COC(=O)c1ccc(CO[N+](=O)[O-])cc1 95611589 FBTMDFWRCCGGAP-UHFFFAOYSA-N 211.173 1.182 0 40 BDAB CCOCCCNCc1c(C)nn(C)c1F 256053735 SPTFMQJIHXNVIW-UHFFFAOYSA-N 229.299 1.384 0 40 BDAB Cc1noc(NC(=O)[C@H](C)OCC2CC2)n1 64725375 GMBBDTBXIRZZKR-LURJTMIESA-N 225.248 1.132 0 40 BDAB Cc1ncsc1N1C(=O)CN(C(C)C)C1=O 900263612 XNSGFYRGYOEESJ-UHFFFAOYSA-N 239.300 1.629 0 40 BDAB C=CC(=O)N1CCNC(=O)C[C@H]1c1ccccc1 585139939 WBUVRQVFRSTWBN-LBPRGKRZSA-N 244.294 1.262 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCC(=O)CO2)C1 953102222 XXHYYCJHRAASDP-UHFFFAOYSA-N 241.287 1.355 0 40 BDAB CNCC(=O)N1CCC(c2ccccn2)CC1 72361456 CVRKIBBXGLXMRK-UHFFFAOYSA-N 233.315 1.007 0 40 BDAB CCCSCC(=O)Nc1ncccc1O 48398259 GUBNTWUMDHARLB-UHFFFAOYSA-N 226.301 1.869 0 40 BDAB COC(=O)N(C)CC(=O)N1C[C@H](C)C[C@@H](C)C1 47698317 NLOJGWKVPRCJCH-NXEZZACHSA-N 242.319 1.189 0 40 BDAB CC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1 38342137 SNRDGILDFOAKTE-UHFFFAOYSA-N 216.240 1.677 0 40 BDAB in-vitro C[C@@](O)(CNC(=O)Cc1cccs1)C1CC1 62021578 CKZDMONVKCXENN-GFCCVEGCSA-N 239.340 1.568 0 40 BDAB O=Cc1cn(Cc2ccc(F)cc2)nn1 85271621 JGGWVMXDSQKDIH-UHFFFAOYSA-N 205.192 1.278 0 40 BDAB CCOC(=O)Cn1c(COC)nc2ccccc21 40232153 CKVCJTSIMWORSB-UHFFFAOYSA-N 248.282 1.746 0 40 BDAB C[C@H](N[C@@H](C)c1cccc(F)c1)C(N)=O 84499592 CVTKIOHIGNNRSY-YUMQZZPRSA-N 210.252 1.350 0 40 BDAB C[C@]1(CO)CCCN1Cc1ccc(O)cc1 195579092 KUJGBDJJVHWEOP-CYBMUJFWSA-N 221.300 1.739 0 40 BDAB O[C@@H]1COC[C@@H]1NC1CC(c2ccccc2)C1 195558915 BJWQSQIUOIJNNJ-CLRIEMFWSA-N 233.311 1.282 0 40 BDAB COc1cc(N)c(N)cc1C(F)(F)F 198441341 LFVKCDUTZDFTHR-UHFFFAOYSA-N 206.167 1.878 0 40 BDAB CC(C)[C@H](C)NC(=O)Nc1cccn(C)c1=O 95960906 KXFDNMDNLIOZGU-VIFPVBQESA-N 237.303 1.551 0 40 BDAB CN[C@H]1CCCN(CCc2ccccc2OC)C1 19735490 QZWNATGKKLVYRO-AWEZNQCLSA-N 248.370 1.922 0 40 BDAB CC(=O)CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 6795712 FNTZQVBJCPBJAH-JMJZKYOTSA-N 211.305 1.906 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CCC[C@H]2O)C1 258320859 TVHDLLZTJKJWLM-SECBINFHSA-N 227.304 1.768 0 40 BDAB CN1CC[C@@H](Oc2ccc(Cl)cn2)C1 585654644 KECWIVJZAOUDOJ-SECBINFHSA-N 212.680 1.818 0 40 BDAB COc1nc2cccc(C=O)c2nc1OC 34776502 LXRBCVZPYMPIJF-UHFFFAOYSA-N 218.212 1.460 0 40 BDAB in-vitro C[C@@H](NC(=S)Nc1ccccc1)C(=O)O 5798599 NMMPDIONFGOBEY-SSDOTTSWSA-N 224.285 1.446 0 40 BDAB NS(=O)(=O)c1cccc(C(F)(F)F)c1F 167273095 ZNVRBJRGHZOTHC-UHFFFAOYSA-N 243.181 1.492 0 40 BDAB COC(=O)[C@H](CN)Cc1ccccc1F 20579214 YTOGQBIMZKTOOP-VIFPVBQESA-N 211.236 1.116 0 40 BDAB in-vitro CCOCCNC(=O)c1cccc(C(=O)O)c1 36230552 WKMFEBPZMQMARH-UHFFFAOYSA-N 237.255 1.151 0 40 BDAB O=C(NCCc1ccccc1)N1CCC(O)CC1 30982550 HAIPLVKQNANDRH-UHFFFAOYSA-N 248.326 1.395 0 40 BDAB Cc1ccc(CN2CC[C@@H](N)C2)c(C)c1 50227773 AJIVUONCSPBTEM-CYBMUJFWSA-N 204.317 1.836 0 40 BDAB CCCCN(CCCC)S(C)(=O)=O 2743215 XBNLEFXQEKTTGZ-UHFFFAOYSA-N 207.339 1.848 0 40 BDAB O=C(c1cn(CC2CCCC2)nn1)N1CCCC1 2086938257 BELIBLZUTLDWGY-UHFFFAOYSA-N 248.330 1.704 0 40 BDAB O=C(CN1CCCCCC1=O)N1CCCCC1 33018883 FXIBIZJFUXMCDB-UHFFFAOYSA-N 238.331 1.402 0 40 BDAB C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CC=CCC1 31390433 ILIAHLRLBYTJMB-NWDGAFQWSA-N 233.315 1.744 0 40 BDAB COc1ccc(CN2CC[C@H](C(=O)O)C2)cc1 20357922 WSTCPBQWRCQFKL-NSHDSACASA-N 235.283 1.602 0 40 BDAB C[C@H]1[C@H](C)CCCN1C(=O)c1cccc(N)n1 51071053 YDDYDDGCUIZMNA-ZJUUUORDSA-N 233.315 1.924 0 40 BDAB COc1cccc2c3c(cnc12)C(=O)NCCN3 53994735 RBMKUVAAMHPXCG-UHFFFAOYSA-N 243.266 1.399 0 40 BDAB biogenic Cc1nnc(CNC(=O)OC(C)(C)C)o1 43179030 YWHPJNAIBYICPH-UHFFFAOYSA-N 213.237 1.403 0 40 BDAB O=c1cc(CSc2ncc[nH]2)occ1O 78931931 UDLBAFQDFGRINS-UHFFFAOYSA-N 224.241 1.361 0 40 BDAB N[C@@H](CCCCOc1ccccc1)C(=O)O 2048073 VXARXIXQBFLEMC-NSHDSACASA-N 223.272 1.648 0 40 BDAB CCCCNC(=O)c1ccc2c(c1)OCC(=O)N2 25132676 LISJKSSIJARMKL-UHFFFAOYSA-N 248.282 1.547 0 40 BDAB CC(C)(C)[C@H](NC(=O)C1CCOCC1)C(=O)O 35390114 XLCSUFZYBLABPT-SECBINFHSA-N 243.303 1.029 0 40 BDAB COC(=O)Cc1csc(Br)n1 57954600 HDGWUKHHCPWJAP-UHFFFAOYSA-N 236.090 1.621 0 40 BDAB NCc1ccc(-n2ccccc2=O)cc1 108270650 BAPOOVAFCBDTNT-UHFFFAOYSA-N 200.241 1.296 0 40 BDAB C[C@H](NS(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2 105731037 GBSFKWZWTAYJEA-AATLWQCWSA-N 217.334 1.360 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H](N)C2 100076685 WDLJVXLPYIOWOZ-HLTSFMKQSA-N 212.293 1.343 0 40 BDAB O=S1(=O)CC2=C(C1)[C@@H]1C=C[C@@H]2[C@H]2C=C[C@H]12 103935995 KQONMLFOCFSNEW-AXTSPUMRSA-N 220.293 1.329 0 40 BDAB C[C@H](NC(C)(C)CO)C(=O)c1ccc(F)cc1 22059472 LXAJJRTTWLABBD-VIFPVBQESA-N 239.290 1.757 0 40 BDAB in-vitro O=C(O)c1ccn(-c2ccc3ccccn23)n1 110074935 UIDDKTMNEXWVHL-UHFFFAOYSA-N 227.223 1.823 0 40 BDAB COc1cccc(C(=O)N2CCNC[C@H]2C)c1 54370329 SQYNRQYEQYKVGQ-SNVBAGLBSA-N 234.299 1.129 0 40 BDAB CCCn1cnc(I)c1 113533522 QUCCWHGGHCTFJS-UHFFFAOYSA-N 236.056 1.898 0 40 BDAB COc1ccc(-n2cc(C(=O)O)cn2)cc1 19737090 YXDPASMCMVABFS-UHFFFAOYSA-N 218.212 1.579 0 40 BDAB O=C(Nc1cccc(F)c1)c1ccc(=O)[nH]c1 9478559 YWILQYOXFDSURA-UHFFFAOYSA-N 232.214 1.766 0 40 BDAB O=C(O)CC(CC(=O)O)Cc1ccccc1 5647028 QHKFYKDZHMELQR-UHFFFAOYSA-N 222.240 1.795 0 40 BDAB CCOc1cc(CNCCO)ccc1OC 8254349 GKMGSVIDVTZDSN-UHFFFAOYSA-N 225.288 1.176 0 40 BDAB CC[C@H](C)NS(=O)(=O)N1CCCC[C@@H]1C 69378695 QNVLCBYXTGKHKO-UWVGGRQHSA-N 234.365 1.494 0 40 BDAB CCN(CC(=O)NC(C)(C)C)Cc1ccccn1 69533642 IZDSGCXUIUZCBN-UHFFFAOYSA-N 249.358 1.818 0 40 BDAB Cc1ccc(OCCCN2CCNCC2)c(C)c1 19201243 HPCCBWZFGNSGSD-UHFFFAOYSA-N 248.370 1.978 0 40 BDAB Cc1ccc(NC(=O)[C@H]2CSCN2)c(C)c1 19427059 WJYKZASSPVLZDZ-LLVKDONJSA-N 236.340 1.904 0 40 BDAB in-vitro Cc1cnc(NC(=O)[C@@H]2CSCN2)s1 19427918 BAIIPFMJIYPTFD-LURJTMIESA-N 229.330 1.053 0 40 BDAB in-vitro O=C([C@@H]1CCCCN1)N1CCc2ccccc21 19409747 YQRNFSBMIPFRQD-LBPRGKRZSA-N 230.311 1.718 0 40 BDAB CNC(=O)CSCc1ccc(F)cc1F 84919455 RLAQOWGWPFAJMV-UHFFFAOYSA-N 231.267 1.944 0 40 BDAB COc1ccc(C(=O)CN2CCOCC2)cc1 25778979 PRNIJNNASXWSKF-UHFFFAOYSA-N 235.283 1.210 0 40 BDAB COc1ccc(C(=O)Nc2ccccn2)nn1 56908089 HKEZBOSYXSYCSN-UHFFFAOYSA-N 230.227 1.133 0 40 BDAB CN1C[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]2C1 63527584 ZHSCMOMDLZUXSV-ZIAGYGMSSA-N 244.338 1.249 0 40 BDAB Cc1c(CN)nnn1-c1ccccc1F 62237442 JXGHFDYNOLVGGJ-UHFFFAOYSA-N 206.224 1.174 0 40 BDAB CS(C)(=O)=Nc1ccc(C(=O)O)cc1 306186083 JFLHKDMRTNSQQF-UHFFFAOYSA-N 213.258 1.744 0 40 BDAB COc1cc(N)ccc1N1C[C@H](C)O[C@@H](C)C1 216766260 LFMJMTMZPVNCGT-UWVGGRQHSA-N 236.315 1.891 0 40 BDAB CCOC(=O)C(F)(F)Sc1ncccn1 217572892 NRDBINAONZKNBI-UHFFFAOYSA-N 234.227 1.725 0 40 BDAB O=Cc1cccn1-c1cc(Cl)ncn1 72221321 OSAAKEGNWGTJMI-UHFFFAOYSA-N 207.620 1.733 0 40 BDAB COC(=O)Cc1ccc(CC(=O)OC)cc1 32152686 WDAIQYFBXLZOHA-UHFFFAOYSA-N 222.240 1.118 0 40 BDAB c1cncc(CN2CC[C@@H](c3cc[nH]n3)C2)c1 72187655 KWZYSLMHJALBIR-GFCCVEGCSA-N 228.299 1.794 0 40 BDAB N[C@H](CO)c1ccc(F)c(Br)c1 38124658 ZPXDVXWASIRRFV-MRVPVSSYSA-N 234.068 1.580 0 40 BDAB CNc1ncc([C@H]2CCCN2C=O)cc1C 72218968 RYQXTUCLEKPGFT-LLVKDONJSA-N 219.288 1.725 0 40 BDAB OCCN(Cc1cccc(F)c1)C1CC1 48065127 HSZKVLWXENPBRS-UHFFFAOYSA-N 209.264 1.782 0 40 BDAB C[C@@H](N)[C@@H]1CCCCN1C(=O)c1cccn1C 63192913 ZQEKQUXDOQPKCI-MNOVXSKESA-N 235.331 1.367 0 40 BDAB Cc1cccc(Cc2cc(C)n[nH]c2=O)c1 199803765 AUZOTQRPRSKLSU-UHFFFAOYSA-N 214.268 1.978 0 40 BDAB Cc1cccc(NC(=O)Cn2cncn2)c1 41779464 CBOGSXREQQIXIP-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB COC(=O)[C@@H]1CC(=O)c2cc(F)c(C)cc2O1 85399694 MQALFWZLVTTZRG-NSHDSACASA-N 238.214 1.641 0 40 BDAB CCCNCc1cnn(C)c1C(F)(F)F 85654962 UOOKAYYLUGLUHI-UHFFFAOYSA-N 221.226 1.939 0 40 BDAB COC(=O)[C@@H](N)[C@@H](C)c1c[nH]c2ccccc12 82299015 MODKVBLBJQCEKA-UFBFGSQYSA-N 232.283 1.772 0 40 BDAB c1cncc(CO[C@H]2COC3(CCNCC3)C2)c1 229923233 KMHAGTPRGQBHGL-CYBMUJFWSA-N 248.326 1.509 0 40 BDAB Cc1ccc(-n2ncc(C(N)=O)c2N)c(C)c1 85397839 XXCLURRRTVNWJI-UHFFFAOYSA-N 230.271 1.170 0 40 BDAB O=C(Nc1cn[nH]c1)c1cccc(F)c1 35237573 AOHDCPNCUZNNRL-UHFFFAOYSA-N 205.192 1.801 0 40 BDAB c1cnc(-c2noc([C@@H]3CCCO3)n2)cn1 84508880 OKQSJRBZSKHGIR-QMMMGPOBSA-N 218.216 1.378 0 40 BDAB O=C(OCCN1CCSCC1)c1ccoc1 96461046 REAHRPFTRULYAD-UHFFFAOYSA-N 241.312 1.485 0 40 BDAB CCCN1CCN(CC[C@@H](N)C(C)C)CC1 96523811 WLQAYNDDFLMKFY-CYBMUJFWSA-N 227.396 1.387 0 40 BDAB COC(=O)CCCC(=O)N1[C@H](C)CC[C@H]1C 97378126 WNYQHYHXNIEMSW-NXEZZACHSA-N 227.304 1.729 0 40 BDAB CN1CCC[C@H]1CNCc1cccnc1 96511173 YBKZMBOJZAMGAS-LBPRGKRZSA-N 205.305 1.265 0 40 BDAB Cn1cc(N)c(NCCc2ccccc2)n1 95836695 HMDVNQGJMHYQOI-UHFFFAOYSA-N 216.288 1.657 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1ccc(C)cc1 96519409 RIDBUMIEAFCTCO-PWSUYJOCSA-N 242.340 1.852 0 40 BDAB CCn1ccc(CNCc2ccnn2C(C)C)n1 256055174 ZODZGXAQEYFZAG-UHFFFAOYSA-N 247.346 1.970 0 40 BDAB CC(C)(C)OC(=O)N1CCC[S@@](=O)CC1 95931215 JCBIWZRDYQUYMK-HNNXBMFYSA-N 233.333 1.376 0 40 BDAB N[C@@H]1C[C@@H](C(F)(F)F)CC2(C1)OCCO2 575424074 VFESXCIJMWIFST-RNFRBKRXSA-N 225.210 1.419 0 40 BDAB COCOc1c(F)ccc(F)c1C=O 1083799982 IRSPPXAGSGBASR-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB O=C(O)[C@]1(O)CCCN(Cc2ccccc2)C1 40734114 SWVQCHFDOVFLPK-ZDUSSCGKSA-N 235.283 1.098 0 40 BDAB in-vitro Cc1ccc(NC(=O)[C@@H](C)C(=O)O)cc1C 77331826 OYIRDFZJDZWMAF-SECBINFHSA-N 221.256 1.963 0 40 BDAB Cc1ccn(-c2ccc(NCC3CC3)nn2)n1 89700730 BTEPNVCFBMZRKR-UHFFFAOYSA-N 229.287 1.793 0 40 BDAB OC[C@]12CCC[C@@H]1CN(c1cnsn1)C2 1888844014 NVPVOOSFSKHBPA-PSASIEDQSA-N 225.317 1.137 0 40 BDAB FC1CCN(c2cc(-n3cccn3)ncn2)CC1 1888853643 ZSWBFYZHASLYAK-UHFFFAOYSA-N 247.277 1.601 0 40 BDAB CCN(CC)C(=O)[C@H](O)c1ccccc1 5845830 UXLCWYBQDGCVQE-LLVKDONJSA-N 207.273 1.588 0 40 BDAB biogenic CCOC(=O)/C(C(N)=O)=C(\C)C=C(C)C 16920376 OAZQTFGNEFSKAZ-CMDGGOBGSA-N 211.261 1.318 0 40 BDAB Fc1ccccc1CNCCn1cccn1 42351645 TYYNPZRSTIHMCY-UHFFFAOYSA-N 219.263 1.812 0 40 BDAB c1cc(CNC[C@@H]2CCCO2)c2c(c1)OCCO2 36167982 CPDWFWDMCYWCEX-LBPRGKRZSA-N 249.310 1.726 0 40 BDAB CCCCNC(=O)c1ccc(NC(N)=O)cc1 14135707 XEWLTVIZFIUAKM-UHFFFAOYSA-N 235.287 1.707 0 40 BDAB O=C(NC[C@@]1(O)C=CCCC1)c1ccco1 606440434 TXSQIDWZWDCKKB-GFCCVEGCSA-N 221.256 1.481 0 40 BDAB Cc1ccc(C(=O)N2CCC(CN)CC2)cc1 20182485 HYLGZMWKKXDOHL-UHFFFAOYSA-N 232.327 1.806 0 40 BDAB O=C(O)c1ccc(N2CCC[C@@H](O)C2)cc1 50913250 MAAUZBDYRGJMKC-LLVKDONJSA-N 221.256 1.346 0 40 BDAB COC(=O)N1CCc2ccc(O)cc2C1 41044212 GNRHAFYCLRCVML-UHFFFAOYSA-N 207.229 1.517 0 40 BDAB CC(C)[C@H](NC(=O)NC1CCCCC1)C(=O)O 546828 LYSPLFOJTNNDFB-JTQLQIEISA-N 242.319 1.728 0 40 BDAB O=C(O)Cn1c(=S)[nH]c2ccccc21 45460 ORJCLROZBHZJJB-UHFFFAOYSA-N 208.242 1.783 0 40 BDAB CC(C)C[C@@H](C)N(C)C[C@@H](O)CN1CCCC1 105887002 DETCWKVGBDEISD-ZIAGYGMSSA-N 242.407 1.810 0 40 BDAB COC(=O)N1c2ccccc2[C@H](O)[C@H]1OC 1611482 XJWDYUQBQWICHF-VHSXEESVSA-N 223.228 1.279 0 40 BDAB COc1ccc(NC(=O)[C@@H](C)C(C)=O)cc1 1753299 NWLZXAPXUZUQEC-QMMMGPOBSA-N 221.256 1.859 0 40 BDAB CC[n+]1ccc(C(=O)NCc2ccccc2)cc1 3184541 SNKGRDUZTIHJOP-UHFFFAOYSA-O 241.314 1.924 0 40 BDAB Cc1cc(C)nc(NC(=O)c2csnn2)c1 1403377 ZGZRAQAAQOZGJF-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB COC(=O)C1=NO[C@@H]2CCCCCC[C@@H]12 4269520 JAZIKWSZZFMXNO-RKDXNWHRSA-N 211.261 1.885 0 40 BDAB Cc1cccc(NC(=O)c2cnn(C)c2)c1 7914757 PFYHMQGEBZEUCS-UHFFFAOYSA-N 215.256 1.981 0 40 BDAB CCOC(=O)[C@H]1CNCC[C@@H]1c1ccccc1 26500784 KKESSUGZTMZMJU-OLZOCXBDSA-N 233.311 1.943 0 40 BDAB Cc1cc(N)ccc1N1CCC(C(N)=O)CC1 57381071 SXXHANJEPMKQHR-UHFFFAOYSA-N 233.315 1.279 0 40 BDAB Cc1cc2nc(CCC(=O)O)c(=O)[nH]c2cc1C 8653637 ZVYRHSRZFWTQII-UHFFFAOYSA-N 246.266 1.557 0 40 BDAB COc1ccc(C[C@H]2CCNC2)cc1OC 57951957 PWSSKURTVMWSOJ-LLVKDONJSA-N 221.300 1.856 0 40 BDAB O=C(CCC(F)(F)F)NCCNC1CC1 84124225 LYFCBUSLMZAWHP-UHFFFAOYSA-N 224.226 1.197 0 40 BDAB CCCNC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 100265915 TVCXVUDKLSSREJ-CHWSQXEVSA-N 239.315 1.635 0 40 BDAB O=C(CSc1cccc[n+]1[O-])N1CCCC1 3223372 SVHRXKQPSUSERS-UHFFFAOYSA-N 238.312 1.035 0 40 BDAB Nc1cc(C(F)(F)F)ccc1-n1cncn1 3210707 IELXEIUQSUFWOK-UHFFFAOYSA-N 228.177 1.868 0 40 BDAB in-vitro CCc1ccc(C(=O)N2CC[C@@H](CNC)C2)cc1 71143646 RHYGAVATAYPIFV-ZDUSSCGKSA-N 246.354 1.931 0 40 BDAB Cc1ccccc1[C@@H]1CNC[C@@H]1C(=O)O 56958516 PLUOWDZCCZMKBL-QWRGUYRKSA-N 205.257 1.383 0 40 BDAB CC[C@@H](C)NS(=O)(=O)c1ccc(C)c(N)c1 21817340 XEMNUDOFQUXPEK-SECBINFHSA-N 242.344 1.654 0 40 BDAB COC(=O)c1cc(F)c(F)cc1C(=O)OC 385614592 HILIWOHKVDWHAP-UHFFFAOYSA-N 230.166 1.538 0 40 BDAB C[C@H]1C[C@@H](Sc2cccc[n+]2[O-])C(=O)O1 48393416 WHEPJATUSDGIML-JGVFFNPUSA-N 225.269 1.116 0 40 BDAB COc1cc(C)c(CC(=O)O)cc1OC 3750811 FGHGIZDPWFKTDL-UHFFFAOYSA-N 210.229 1.639 0 40 BDAB CN1C(=O)/C(=C/c2cccs2)N(C)C1=S 9296207 ZMIZQIUXDVJXQL-VURMDHGXSA-N 238.337 1.778 0 40 BDAB C[C@H](NC(=O)C[C@@H](C)C1CCCCC1)C(N)=O 65610316 XBEROXWBCNIKQH-ZJUUUORDSA-N 240.347 1.583 0 40 BDAB C[C@H]1CCCCN1c1ncnc2c1cnn2C 14207675 JPFLURWELHMBEB-VIFPVBQESA-N 231.303 1.742 0 40 BDAB CCOC(=O)CCc1nnc(-c2ccncc2)o1 6550189 OFWYDIFAFBWZBA-UHFFFAOYSA-N 247.254 1.627 0 40 BDAB CC(C)(C)OC(=O)NC1(CN)CCC1 71791147 AIGGYPMSVWHJQS-UHFFFAOYSA-N 200.282 1.393 0 40 BDAB in-vitro COc1ccc(OCC(=O)NC2CC2)c(C=O)c1 7536499 ZDHQIJJLPLLCDB-UHFFFAOYSA-N 249.266 1.165 0 40 BDAB CCC(=O)N(C)CC(=O)Nc1ccc(F)cc1 8315678 SDWCDCJAJKXLKX-UHFFFAOYSA-N 238.262 1.633 0 40 BDAB CC(C)c1noc(CN2CCCC2=O)n1 72329928 RCEKGRMKYKLWAU-UHFFFAOYSA-N 209.249 1.315 0 40 BDAB O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)c1cccs1 85006710 CGSRSBMPGZTZOV-HTQZYQBOSA-N 239.296 1.731 0 40 BDAB O=C(c1cc[nH]c(=O)c1)N1C[C@H]2CC=CC[C@H]2C1 84338933 GFRAGULVYKFVOO-TXEJJXNPSA-N 244.294 1.413 0 40 BDAB Cc1cccc(NC(=O)N2CC[C@H]([C@H](C)O)C2)n1 97378565 RIYOCVOQNGOFSB-QWRGUYRKSA-N 249.314 1.625 0 40 BDAB CCC(CC)N(CC(C)C)C(=O)CN 86453623 ZOBCEWDEAMBDBX-UHFFFAOYSA-N 200.326 1.618 0 40 BDAB O=C1C[C@H](c2ccco2)Cc2[nH]c(=O)ccc21 22127166 ORCONGPNZYUYIA-MRVPVSSYSA-N 229.235 1.881 0 40 BDAB CCN1CCN(C(=O)Cc2ccccc2)CC1 23379273 ZKLSFAKJJJDQSA-UHFFFAOYSA-N 232.327 1.393 0 40 BDAB in-vivo O=C(c1cc(Cl)ccn1)N1CCSCC1 36896438 MRHJKIHWMOAOHV-UHFFFAOYSA-N 242.731 1.924 0 40 BDAB O=C(Nc1ccc(F)cc1)N1CCC(O)CC1 9450899 JOWBGKLQCRCBBH-UHFFFAOYSA-N 238.262 1.814 0 40 BDAB CCC(=O)c1cnc(N2CCOCC2)cc1C 72223547 RROKSDWVKAQINH-UHFFFAOYSA-N 234.299 1.819 0 40 BDAB COC(=O)[C@@H]1C[C@H]1C(=O)c1ccc(OC)cc1 217821293 CDPMCTBRDXHQGP-GHMZBOCLSA-N 234.251 1.687 0 40 BDAB COc1ccc(CN(C(=O)CN)C(C)C)cc1 32090044 JJDVEFQSTYUVRL-UHFFFAOYSA-N 236.315 1.391 0 40 BDAB C[C@H]1C[C@](O)(c2ccccc2)[C@H](C)CN1 72434040 QBPQEQQKSQOQBI-NTZNESFSSA-N 205.301 1.892 0 40 BDAB Cc1nc(C2CCN(c3ccncn3)CC2)no1 72357360 JGVWEDCDTIYMJB-UHFFFAOYSA-N 245.286 1.552 0 40 BDAB Cc1cccc(CN2CCC[C@H]2CN)c1 39068440 OHRZYQKMKYPGAF-ZDUSSCGKSA-N 204.317 1.918 0 40 BDAB COc1cc(N)c(NC2CC2)cc1OC 133848359 UKQFNCOSASRZBZ-UHFFFAOYSA-N 208.261 1.860 0 40 BDAB CN1CCC[C@@H](NC2CCSCC2)C1 40672742 WMTDYWOKJRZSIB-LLVKDONJSA-N 214.378 1.566 0 40 BDAB CCN(CC(=O)N1CCCC1)Cc1ccco1 47933332 DXFHPXPAADHTQD-UHFFFAOYSA-N 236.315 1.724 0 40 BDAB OCC1(NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)CCOCC1 195537220 MCHHVLUDGJROQR-UPJWGTAASA-N 237.343 1.330 0 40 BDAB CCn1ccc([C@@H](O)C2(CN)CCC2)n1 85396171 HAFPIVSFRAJPQH-SNVBAGLBSA-N 209.293 1.065 0 40 BDAB COc1ccc(-c2noc(CN)n2)cc1F 45893267 BKQGRKNKYIKWEQ-UHFFFAOYSA-N 223.207 1.343 0 40 BDAB O=C(O)c1nn(-c2ccccc2F)nc1Cl 89262741 IELNOICGHXXJSI-UHFFFAOYSA-N 241.609 1.758 0 40 BDAB CC[C@H](C)[C@@H](NC(=O)N1CCCCC1)C(=O)O 40532343 SWKZVMLAOSAPKN-VHSXEESVSA-N 242.319 1.681 0 40 BDAB COC(=O)CCn1sc(Cl)cc1=O 40833987 IUQRHPPJEZXEGX-UHFFFAOYSA-N 221.665 1.126 0 40 BDAB O=C(c1ccccc1)c1cn2nccc2nn1 40163998 JVAXIAAWYRFVQI-UHFFFAOYSA-N 224.223 1.355 0 40 BDAB CCCNC[C@H](O)/C=C\[Si](C)(C)C 195760002 OOFVAPIFPJBOPU-BJPMOSCESA-N 201.386 1.781 0 40 BDAB COc1cccc(-n2cccc2CN)c1 82639126 QSPZPQYNMTXBRP-UHFFFAOYSA-N 202.257 1.945 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](N)C2(CC2)C1 82372490 FNODMLLSUDSGEV-QMMMGPOBSA-N 212.293 1.345 0 40 BDAB O=C(C1CCCCC1)N1CC2(CCNCC2)C1 96268220 PHGRHDPTXUDXTH-UHFFFAOYSA-N 236.359 1.779 0 40 BDAB Cn1nc(N2C(=O)C=CC2=O)c2ccccc21 95725648 WPOOPAJESSJFEZ-UHFFFAOYSA-N 227.223 1.003 0 40 BDAB COc1cccc2c1C[C@@H](CO)N(C)C2 95470432 KONKAKAQKXKOCP-JTQLQIEISA-N 207.273 1.044 0 40 BDAB CC[C@H](C)N1C[C@H]2CN(c3ncccn3)C[C@H]2C1 96182415 DIQNSVREYBENEC-RWMBFGLXSA-N 246.358 1.643 0 40 BDAB CC1(CO)CN(C(=O)OCc2ccccc2)C1 707287439 WGKANCIWHLWIFS-UHFFFAOYSA-N 235.283 1.637 0 40 BDAB CN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)C1CC1 49217764 FSFSWIGOFGIIFI-GFCCVEGCSA-N 245.278 1.389 0 40 BDAB COc1ccc2c(=O)n(C3CC3)c(=O)n(C)c2c1 1565522312 MEHQLQLCZIPJIG-UHFFFAOYSA-N 246.266 1.044 0 40 BDAB C[C@@H]1CN(C)CCN1Cc1ncc(Cl)n1C 89939314 YRTVBZIGVTUPBD-SECBINFHSA-N 242.754 1.209 0 40 BDAB CS(=O)(=O)N1CC[C@@H](Oc2ccccc2)C1 98010209 DXEWQTRMXKRPHD-LLVKDONJSA-N 241.312 1.099 0 40 BDAB CCNC(=O)Cc1ccc(OC)c(OC)c1 5456374 JZJMQYNKAGBRPQ-UHFFFAOYSA-N 223.272 1.382 0 40 BDAB COCCNC(=S)Nc1cc(C)cc(C)n1 13837837 AVTRJRLTZRWTCQ-UHFFFAOYSA-N 239.344 1.631 0 40 BDAB CNC(=S)Nc1ccc(Cl)cn1 13837969 KOPWVUCCKATNQI-UHFFFAOYSA-N 201.682 1.651 0 40 BDAB O=c1[nH]c(=S)[nH]c(O)c1CN1CCCCC1 16138064 DAUSXBOLYKIWMH-UHFFFAOYSA-N 241.316 1.124 0 40 BDAB O=C(O)C(=O)Cc1ccc(C(F)(F)F)cc1 19260933 WKPBMQOVUPFRHQ-UHFFFAOYSA-N 232.157 1.902 0 40 BDAB CCN1C(=O)[C@H](C)Oc2cc(N)ccc21 11757332 WQJBNNGRJBQCLC-ZETCQYMHSA-N 206.245 1.403 0 40 BDAB NC[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 19669330 YHPWZCIUTCBGRB-SECBINFHSA-N 238.718 1.647 0 40 BDAB O=C1CN(C(=O)c2ccoc2)c2ccccc2N1 16228942 GMQWAFMVKIBDFT-UHFFFAOYSA-N 242.234 1.879 0 40 BDAB O=C(NC1CCN(C2CC2)CC1)c1ccncc1 29091521 FNUURWVJNXXHDO-UHFFFAOYSA-N 245.326 1.438 0 40 BDAB O=C(N[C@@H]1COC[C@H]1F)c1cc2ccccn2c1 585298536 WVVLMAWYKNSYID-VXGBXAGGSA-N 248.257 1.406 0 40 BDAB C[C@@H](OC(=O)C=C(C1CC1)C1CC1)C(N)=O 52149222 CLJVRSCRSUVIMA-SSDOTTSWSA-N 223.272 1.150 0 40 BDAB CC(C)n1cc(Br)c(N)n1 20313647 ODLPLNMDKPTJPZ-UHFFFAOYSA-N 204.071 1.809 0 40 BDAB COc1cccc(-c2cc(C(=O)O)n(C)n2)c1 324164 LGZBFNBUPOZSQN-UHFFFAOYSA-N 232.239 1.794 0 40 BDAB Cc1ccc(C(=O)NCCCn2cccn2)o1 30171908 ZIEXLTNVDNJKMX-UHFFFAOYSA-N 233.271 1.605 0 40 BDAB Cc1ccsc1C(=O)N1CCN(C)CC1 20426833 FYFYLSXIBWRCCH-UHFFFAOYSA-N 224.329 1.444 0 40 BDAB O=C(Nc1cccc(F)c1)[C@H]1COCCO1 32644419 IDLXWHQBTMZIHG-SNVBAGLBSA-N 225.219 1.180 0 40 BDAB CC[C@@H](CCC(=O)Nc1nncs1)C(=O)O 199151 WJDFPAGLIZMSJU-LURJTMIESA-N 243.288 1.368 0 40 BDAB COC(=O)[C@@H](C)Oc1cc(N)ccc1C 34344898 WQMXMUTYCMBGJA-MRVPVSSYSA-N 209.245 1.518 0 40 BDAB in-vitro O=P(c1ccccc1)(N1CC1)N1CC1 1583712 XIVAIIVGSJFTNH-UHFFFAOYSA-N 208.201 1.136 0 40 BDAB CC[C@H](C)S(=O)(=O)c1snnc1C 1388107 XCSUSAQCFVABBY-YFKPBYRVSA-N 220.319 1.419 0 40 BDAB CC[C@H]1c2ccccc2C(=O)[C@@H]1C(N)=O 1700922 BKPDIQVBNXYVTP-OIBJUYFYSA-N 203.241 1.478 0 40 BDAB C[C@](N)(CSCc1ccccc1)C(=O)O 1763012 GPRLUSIRSONVHX-NSHDSACASA-N 225.313 1.722 0 40 BDAB CC(=O)Nc1cccc2c(=O)n(C)ccc12 1512635 OXYAPAGWBPMGEA-UHFFFAOYSA-N 216.240 1.497 0 40 BDAB O=C1CCN2C=C(Br)C=CC2=N1 4972517 FAJNJKAFKMDPMP-UHFFFAOYSA-N 227.061 1.423 0 40 BDAB CC(C)NC(=S)NC(=O)C1CCCCC1 2136289 DMPPOTGTDCLYCL-UHFFFAOYSA-N 228.361 1.966 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H](C1)C2O 100771798 FIPZGKLMWFRNLL-HTQZYQBOSA-N 213.277 1.234 0 40 BDAB O=C(O)C1[C@H]2C=C[C@H]3C2C2[C@H]1C=C[C@H]2C3C(=O)O 101049012 IWODBGOLHQAYHC-PHVHJKITSA-N 246.262 1.252 0 40 BDAB CCCS(=O)(=O)N(C)Cc1cc(C)no1 76062808 CUGRIZXXJYDVNS-UHFFFAOYSA-N 232.305 1.155 0 40 BDAB O=C1CN(C(=O)[C@H]2CCOC2)c2ccccc2N1 59415756 ZUGCJKLUTLJPND-VIFPVBQESA-N 246.266 1.008 0 40 BDAB Cc1nn(Cn2cc(Cl)cn2)c(C)c1N 2535138 HARQDMXDYFZQJS-UHFFFAOYSA-N 225.683 1.438 0 40 BDAB COCCn1c(C(C)=O)nc2ccccc21 62365667 RRQYPKCUPXCSKC-UHFFFAOYSA-N 218.256 1.885 0 40 BDAB CC(C)N1C[C@@H](C(=O)Nc2cccnc2)CC1=O 48310630 XXPXZALVMCVBKZ-JTQLQIEISA-N 247.298 1.277 0 40 BDAB CCONC(=O)c1ccn(-c2cccc(F)c2)n1 49037702 SMOPWJNVEJPGNF-UHFFFAOYSA-N 249.245 1.693 0 40 BDAB Cc1cc(C)c(CNS(C)(=O)=O)c(C)c1 49516229 NFSMCTMMILZWAI-UHFFFAOYSA-N 227.329 1.661 0 40 BDAB COC(=O)c1cccc([C@@H]2CCCNC2)c1 29245779 OCJMUKWEGRGIEC-GFCCVEGCSA-N 219.284 1.940 0 40 BDAB Cc1n[nH]cc1CN1CCO[C@H](c2ccco2)C1 93841871 LHQWGZAGWKNBOW-ZDUSSCGKSA-N 247.298 1.885 0 40 BDAB Cc1nnsc1[S@@](=O)C(C)(C)C 5212186 DGYNUZJJWQDQRF-LBPRGKRZSA-N 204.320 1.753 0 40 BDAB C/C(=C/C(=O)O)C(=O)Nc1ccccc1F 4744977 WQSSJEABQCDTHV-SREVYHEPSA-N 223.203 1.795 0 40 BDAB CCC[C@@H](Nc1nc(CC)ns1)C(=O)O 83650493 GVOCWNBSQNNLCW-ZCFIWIBFSA-N 229.305 1.766 0 40 BDAB CCCOc1ccc(OCC(=O)NCC)cc1 7262508 WAAPDEVCGYIZPO-UHFFFAOYSA-N 237.299 1.990 0 40 BDAB O=C([C@H]1Cc2ccccc21)N1CC[C@H](CO)C1 90985160 WNFMZRNNHZRFRI-GWCFXTLKSA-N 231.295 1.167 0 40 BDAB O=c1o[nH]c2c1cnc1c(F)ccc(F)c12 64875172 IXYVLBFQAJEKHS-UHFFFAOYSA-N 222.150 1.948 0 40 BDAB COC(=O)c1cc2c([nH]c1=O)CCCC2 8378174 XBXOQUNYOXZFJT-UHFFFAOYSA-N 207.229 1.040 0 40 BDAB CN1C(=O)C[C@H](N)[C@@H]1c1ccc(Cl)c(F)c1 69797832 DWDALBJLKHZRND-ONGXEEELSA-N 242.681 1.710 0 40 BDAB in-vitro Cc1noc(C)c1NS(=O)(=O)C1CCCC1 84025605 ITYWLQXWHJVHGE-UHFFFAOYSA-N 244.316 1.976 0 40 BDAB C[C@@H]1CCC[C@H](Nc2ccc3nnnn3n2)[C@@H]1C 8987470 RTIFOCVVZLHCAR-BBBLOLIVSA-N 246.318 1.756 0 40 BDAB CN(C(=O)CC1CCCC1)c1cnn(C)c1 72295938 PZJKOSPXTUUIJW-UHFFFAOYSA-N 221.304 1.963 0 40 BDAB Cc1cc(F)ccc1C(=O)Nc1nncn1C 97102699 WRNILTPPIAEDJW-UHFFFAOYSA-N 234.234 1.515 0 40 BDAB O=C1CCCN1Cc1noc(-c2ccccc2)n1 72329950 TZJVLZNNAUWVGG-UHFFFAOYSA-N 243.266 1.859 0 40 BDAB CCC(CC)CNC[C@H]1CCCS1(=O)=O 87970942 MQEBRXRBSGFJKM-LLVKDONJSA-N 233.377 1.589 0 40 BDAB COC(=O)c1oc(CS[C@H](C)CO)cc1C 95408517 SMPKLGFGQJNHBO-MRVPVSSYSA-N 244.312 1.989 0 40 BDAB COCC(=O)Nc1ccc2nc[nH]c2c1 65006332 XBLWZYJRPOGREA-UHFFFAOYSA-N 205.217 1.148 0 40 BDAB O=C(CN1CCOCC1)OCc1ccccc1 34146882 UVCPKXGVBIUEIN-UHFFFAOYSA-N 235.283 1.062 0 40 BDAB Cc1cc2c(=O)[nH]c(N3CCCC3)nc2[nH]1 62702430 IZKCDMVMYNDTAR-UHFFFAOYSA-N 218.260 1.160 0 40 BDAB C[C@H]1CNCCN1Cc1cccc(C(=O)O)c1 39952804 WHIZRFMMVFKEPH-JTQLQIEISA-N 234.299 1.179 0 40 BDAB NC[C@H](CO)[C@H](c1ccccc1)N1CCCCC1 72210330 KGTXLTAWHMNUME-CABCVRRESA-N 248.370 1.781 0 40 BDAB CC(C)(C)OC(=O)NCc1nccc(N)n1 79107605 XEYGTGDFZXQZFZ-UHFFFAOYSA-N 224.264 1.084 0 40 BDAB COC(=O)C[C@@H](C)NCc1ccncc1 35748695 IAKGAFZZFXFHFG-SECBINFHSA-N 208.261 1.123 0 40 BDAB O=C(OCc1ccccc1)N1CCC[C@@H]1O 34409138 HFLBBPNJTAHFEA-NSHDSACASA-N 221.256 1.737 0 40 BDAB C[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1 34431804 GFYPGLIUERDLAW-SECBINFHSA-N 222.263 1.260 0 40 BDAB CCCC[C@@H](NCc1cnc(C)nc1)C(=O)O 218758090 MHWOTSAWPNPDFM-LLVKDONJSA-N 237.303 1.518 0 40 BDAB NCCN1C(=O)S[C@@H](c2ccccc2)C1=O 39320084 SJOQKMLNLDPVMN-VIFPVBQESA-N 236.296 1.382 0 40 BDAB O=C1O[C@H](O)c2cc(Br)ccc21 34255487 HJPAMEIHXKSDRO-QMMMGPOBSA-N 229.029 1.610 0 40 BDAB C[C@H]([C@H](N)c1ccc(Cl)cc1)S(C)(=O)=O 75418381 PLCMMWZDOGFYIG-XCBNKYQSSA-N 247.747 1.773 0 40 BDAB C[C@H]1CNCC[C@@]1(O)Cc1ccc(F)cc1 229552918 QALKHIZHKKYBKG-GXFFZTMASA-N 223.291 1.729 0 40 BDAB O=C1C[C@@H](C(=O)O)[C@@H](c2cccc(O)c2)O1 85394042 AAVHJLVLMCBWPX-PSASIEDQSA-N 222.196 1.081 0 40 BDAB COc1ncc(NC(=O)C(F)(F)F)cc1C 225878640 LZJAWLNZOIHBHW-UHFFFAOYSA-N 234.177 1.899 0 40 BDAB Brc1ccc2c(c1)CNCCO2 49453805 HGCKDXTZHNPNKK-UHFFFAOYSA-N 228.089 1.931 0 40 BDAB O=C(CC1OCCO1)c1ccc(F)cc1F 85652221 VWLMPFDPNYTVBY-UHFFFAOYSA-N 228.194 1.911 0 40 BDAB O=C(OC1(C2CC2)CC1)c1ccc2nncn2c1 83770813 YBLSGGXMLOOFKC-UHFFFAOYSA-N 243.266 1.829 0 40 BDAB O=C1c2ccc(F)cc2CN1[C@H]1CCCNC1 98213939 SHRASXSCNDUODQ-NSHDSACASA-N 234.274 1.534 0 40 BDAB Cc1nccc(N2CCO[C@@H]3CCCC[C@H]32)n1 230125228 PKIPATHJHNOFAJ-VXGBXAGGSA-N 233.315 1.933 0 40 BDAB c1ccc(-c2cn([C@@H]3CCNC3)nn2)cc1 96034682 YHOATTPSCULFAH-LLVKDONJSA-N 214.272 1.480 0 40 BDAB c1cnc2c(c1)ncn2C[C@H]1CCCNC1 82656193 FUPOFXRNSSJMQH-JTQLQIEISA-N 216.288 1.431 0 40 BDAB OCC[C@@H]1CNCc2ccc(Cl)cc21 95884224 QOXXDULXUFIWDV-SECBINFHSA-N 211.692 1.909 0 40 BDAB CCN1C(=O)[C@H](N)[C@@H]1c1ccc(F)cc1 96526090 AWZVEGRETJWOBS-ZJUUUORDSA-N 208.236 1.056 0 40 BDAB C[C@@H]([C@@H](O)c1ccccc1F)S(C)(=O)=O 96519346 PGOPBADCOHMZBJ-OIBJUYFYSA-N 232.276 1.292 0 40 BDAB Cc1cc(N2C[C@H]3CCC[C@@H]3C2)n2ncnc2n1 96462068 CERLHYWVQAZFJK-GHMZBOCLSA-N 243.314 1.669 0 40 BDAB CN(C[C@H]1CNC(=O)O1)c1ccccc1 232712481 HSXYSHUFWBJNLQ-SNVBAGLBSA-N 206.245 1.231 0 40 BDAB CS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(Cl)cc1 252515282 IDKGHMDCFUPBRN-BBBLOLIVSA-N 245.731 1.178 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccnc(NC)c1 257221051 DNHRHCZRUSNEPU-LLVKDONJSA-N 248.330 1.006 0 40 BDAB NCCC(CCN)C(=O)OCc1ccccc1 253189882 ZYYNSURUZXLLBS-UHFFFAOYSA-N 236.315 1.044 0 40 BDAB CCn1cc(C)c(NCc2cnn(C)c2C)n1 256051675 KDJDAYUTUQNDRE-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB Cn1ccc(NCc2ccnn2C(F)F)n1 256054665 XGJSAHOEZJBCPV-UHFFFAOYSA-N 227.218 1.624 0 40 BDAB O=C(N[C@H]1CC12CCC2)c1cncs1 874779540 FVCRSCCGNPUWLC-QMMMGPOBSA-N 208.286 1.816 0 40 BDAB Cc1cccc(Nc2nccn(C)c2=O)n1 888107078 YCHBUWJBYCEGKH-UHFFFAOYSA-N 216.244 1.227 0 40 BDAB COCC(=O)N[C@H](C)Cc1ccccc1C 55556871 YFQXFCBDLROEAZ-LLVKDONJSA-N 221.300 1.689 0 40 BDAB CC(C)(C)OC(=O)N1CCO[C@H](CO)CC1 409430909 IEPDDTPBWCDNRL-VIFPVBQESA-N 231.292 1.005 0 40 BDAB CC(C)OCCC(=O)N[C@H]1CCCC[C@H]1O 95441388 YWIGJQIXDPSSIL-WDEREUQCSA-N 229.320 1.221 0 40 BDAB CCCN1C(=O)[C@H](C)Oc2c(N)cccc21 15021857 CQLVRIYADYTARJ-QMMMGPOBSA-N 220.272 1.793 0 40 BDAB COc1c(N)ccc(N2CCN(C)CC2)c1F 149250302 KZVIWGBQSOFAAK-UHFFFAOYSA-N 239.294 1.168 0 40 BDAB Cc1cc(C)nc(N(C)Cc2ccnn2C)n1 359880264 SBEFIUCGMILFMC-UHFFFAOYSA-N 231.303 1.463 0 40 BDAB C[C@H](Oc1ccccc1)C(=O)N1C[C@H]2C[C@H]1CO2 359962905 XGOMYPBFEURJLP-GMXVVIOVSA-N 247.294 1.454 0 40 BDAB Cc1noc(C)c1CN1C[C@H]2C[C@H]1CO2 378652249 UGEKEOMCVZYQNO-VHSXEESVSA-N 208.261 1.265 0 40 BDAB CC(C)[C@@H]1CC[C@@H](C)[C@@H](N2CC(=O)NC2=O)C1 5004572 MLQFECSRCXMRDW-MXWKQRLJSA-N 238.331 1.999 0 40 BDAB CN(C)S(=O)(=O)Nc1ccccc1Cl 5718164 PYMQWBNAFZSJIB-UHFFFAOYSA-N 234.708 1.558 0 40 BDAB CN(Cc1ccccc1)C(=O)c1cnco1 169944742 DRKSLDCTWSILJE-UHFFFAOYSA-N 216.240 1.947 0 40 BDAB COc1cccc(-c2cc(CC(=O)O)no2)c1 20270432 ZWHRIAJIMNCEDQ-UHFFFAOYSA-N 233.223 1.977 0 40 BDAB in-vitro c1cc([C@H]2CCCN(Cc3c[nH]cn3)C2)ncn1 257250192 JLLFMHABDSQNNI-NSHDSACASA-N 243.314 1.579 0 40 BDAB COc1ccc(C(=O)N2CCSCC2)cn1 49213634 TWLOKLUZWXIKAN-UHFFFAOYSA-N 238.312 1.279 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CCn2ccnc2C1 495529249 NEHCGCLSKTXJDV-SECBINFHSA-N 237.303 1.723 0 40 BDAB C/C=C/C(=O)N1CC[C@H](Oc2ccccn2)C1 253474551 HTYVBJZFIHXBKS-DGXRNCNBSA-N 232.283 1.637 0 40 BDAB COCCOC(=O)c1ccc(OC)cc1 1584051 QMQWEZAADLVRFJ-UHFFFAOYSA-N 210.229 1.498 0 40 BDAB CN(Cc1cccc(F)c1)[C@@H]1CC[C@H]1O 585298183 RFOKHOOEAMMTKD-VXGBXAGGSA-N 209.264 1.781 0 40 BDAB Cc1cccnc1OC[C@H]1CCCN1C 585655034 RSJKIVQHNCKXSA-LLVKDONJSA-N 206.289 1.863 0 40 BDAB Cc1ncnc(C(=O)NC[C@H]2CCCO2)c1C 1888835070 MJKHZCMGZXTAGF-SNVBAGLBSA-N 235.287 1.002 0 40 BDAB c1cc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)ncn1 2298168902 DAAURAKMUXAISP-RYUDHWBXSA-N 244.342 1.397 0 40 BDAB Cc1ccccc1NC(=O)N1CC2(COC2)C1 1202175851 YNZAIDGDSLFJIA-UHFFFAOYSA-N 232.283 1.859 0 40 BDAB C[C@@H](CN1CCOCC1)NC(=O)C1CCCC1 40107621 FSZQGSBOHRXEDG-NSHDSACASA-N 240.347 1.014 0 40 BDAB O=C(O)C1(C(=O)N2CCc3ccccc32)CC1 50290478 XADOBENMUDWKCP-UHFFFAOYSA-N 231.251 1.441 0 40 BDAB CCOC(=O)C(=O)Nc1ccc2nc[nH]c2c1 40267556 WYLLSDWVTPZREX-UHFFFAOYSA-N 233.227 1.065 0 40 BDAB O=C1CC(=O)N(c2ccccc2Cl)C(=O)N1 100935742 LNIXHUPAXUPYIZ-UHFFFAOYSA-N 238.630 1.313 0 40 BDAB O=C(O)[C@@H]1C[C@]12CCOc1ccccc12 52126525 JXJOMJKPHPZPAD-CABZTGNLSA-N 204.225 1.811 0 40 BDAB in-vitro Cc1occc1C(=O)N1CCC[C@@H](CO)C1 32819011 LWBYOKUTTRKMHX-SNVBAGLBSA-N 223.272 1.433 0 40 BDAB Cc1ccccc1NC(=O)Cn1cncn1 41779486 SINPKQSIYQKVLT-UHFFFAOYSA-N 216.244 1.225 0 40 BDAB O=C(CC1CCCCC1)NCCn1ccnc1 41979464 NWWUNFFDWTUPKG-UHFFFAOYSA-N 235.331 1.970 0 40 BDAB C[C@H]1C[C@H]1c1ccc(CN(CC(N)=O)C2CC2)o1 42145780 CCZGWLFBWUANAT-JOYOIKCWSA-N 248.326 1.853 0 40 BDAB COCC(=O)Nc1cc(NC(C)=O)ccc1F 23003647 RGEWIWRXDGIHHM-UHFFFAOYSA-N 240.234 1.369 0 40 BDAB O=c1c2ccccc2c(=O)n2n1[C@@H]1C=C[C@H]2C1 40915 JGOODLYRAYGMBT-DTORHVGOSA-N 226.235 1.219 0 40 BDAB CCOC(=O)C1=NNC[C@H]1c1cccs1 480766 YEMRBDFRKCMDLR-ZETCQYMHSA-N 224.285 1.354 0 40 BDAB NC1CCC(S(=O)(=O)c2ccccc2)CC1 55143883 LSDWCISYDLHLGW-UHFFFAOYSA-N 239.340 1.730 0 40 BDAB Cc1cc(C)nc(N[C@@H]2CCCN(C(N)=O)C2)n1 96011328 DIUASVPQEPTOEB-SNVBAGLBSA-N 249.318 1.048 0 40 BDAB Cc1cc(C)nc(N[C@H]2CCCN(C(N)=O)C2)n1 96011329 DIUASVPQEPTOEB-JTQLQIEISA-N 249.318 1.048 0 40 BDAB CCc1c(O)[nH]c2c(OC)cccc2c1=O 3944995 RZCMNUYMYCJZJC-UHFFFAOYSA-N 219.240 1.805 0 40 BDAB Cc1ccc(C)c(N2C(=O)CC(=O)NC2=S)c1 1407674 AZIWYKYCZSEVIJ-UHFFFAOYSA-N 248.307 1.441 0 40 BDAB CNC(=O)c1cccc(CNC(=O)C2CCC2)c1 25565330 PCFNYPNWCBHLQB-UHFFFAOYSA-N 246.310 1.463 0 40 BDAB CCOC(=O)Nc1ccc(C(=O)NOC)cc1 25824863 YYLKQCSCEUTONO-UHFFFAOYSA-N 238.243 1.546 0 40 BDAB CCN1C(=O)N/C(=C/c2cccc(F)c2)C1=O 6951813 CMUMERBGASBVKZ-JXMROGBWSA-N 234.230 1.738 0 40 BDAB CCCc1nc2nc(N)[nH]c(=S)c2[nH]1 56656742 KOEKGQWQJZRMPH-UHFFFAOYSA-N 209.278 1.550 0 40 BDAB CCOC(=O)[C@@H]1C(OCC)=NCC[C@H]1C 100255823 LJEVQRAIRZBHED-BDAKNGLRSA-N 213.277 1.641 0 40 BDAB Cc1cc(CNC(=O)c2cc(C)no2)on1 58421679 NTEQXJRXBUZPLY-UHFFFAOYSA-N 221.216 1.209 0 40 BDAB CC(C)OC(=O)COC(=O)c1cc(Cl)c[nH]1 28439441 MIALNHJRDITFMO-UHFFFAOYSA-N 245.662 1.777 0 40 BDAB CCN(C)C(=O)C(=O)Nc1ccc(F)c(C)c1 95349734 WLNGLBASKGJTTO-UHFFFAOYSA-N 238.262 1.551 0 40 BDAB COc1cc(Cl)c(C)cc1NC(=O)CCN 11755272 XGAWIKZSQKNGLU-UHFFFAOYSA-N 242.706 1.944 0 40 BDAB Cc1noc(C)c1CNC(=O)c1ccccn1 60063973 FKBNAQPZLOTZAU-UHFFFAOYSA-N 231.255 1.616 0 40 BDAB Nc1nnc(CCN2CCc3ccccc32)s1 11920601 JOBDKFNQSJWCEZ-UHFFFAOYSA-N 246.339 1.726 0 40 BDAB Cc1cc(Cl)ccc1Nc1cn[nH]c(=O)n1 11903617 RGRPCKJIOITCAJ-UHFFFAOYSA-N 236.662 1.870 0 40 BDAB CNCC(=O)Nc1ccc(OC(F)(F)F)cc1 2619154 OIRPHHWRQRBBSQ-UHFFFAOYSA-N 248.204 1.743 0 40 BDAB in-vitro c1cnn(CCNc2ncnc3c2CCC3)c1 61277074 GXNCVYYVFIQYNL-UHFFFAOYSA-N 229.287 1.274 0 40 BDAB Cc1cc(N)c2c(c1)N(C)C(=O)[C@@H](C)O2 62524197 NSRHTFUUTREXMB-SSDOTTSWSA-N 206.245 1.321 0 40 BDAB C=CC(=O)NC(NC(=O)C=C)c1ccccc1F 3408064 XEOGQVWSGSNAAT-UHFFFAOYSA-N 248.257 1.429 0 40 BDAB Cc1cc(C(=O)Cn2ccccc2=O)c(C)n1C 12913971 KIFCRPNERPDHRU-UHFFFAOYSA-N 244.294 1.687 0 40 BDAB N[C@@H](c1ccc2c(c1)OCCO2)C1CC1 3739190 UZOVCJLWNHBMIQ-GFCCVEGCSA-N 205.257 1.868 0 40 BDAB in-vitro CCN1C(=O)N/C(=C/c2ccsc2)C1=O 4702430 YSJFNGPICGQHAH-VMPITWQZSA-N 222.269 1.661 0 40 BDAB C[C@@H](CC(=O)O)CC(=O)NCc1ccccn1 4748301 WQBFYJWMZVEVMO-SECBINFHSA-N 236.271 1.199 0 40 BDAB C[C@H](NCC1OCCO1)C1CCCCC1 97109655 UHAFLCSWVJSTSY-JTQLQIEISA-N 213.321 1.918 0 40 BDAB c1ccc(CNc2ccc3nncn3n2)cc1 5773686 IFDLJCBSGDSQKH-UHFFFAOYSA-N 225.255 1.736 0 40 BDAB COC(=O)c1cnn(-c2ccc(C)cc2)c1N 6919307 KPVVKQBYNMLXEG-UHFFFAOYSA-N 231.255 1.550 0 40 BDAB CC1(C)CCCN(CCOCCO)CC1 83680888 FRVFYNCCFIDOIL-UHFFFAOYSA-N 215.337 1.507 0 40 BDAB Cc1cccc(NC(=O)[C@@H]2CCCNC2)n1 19814002 UQZKVMVFUAGCDX-SNVBAGLBSA-N 219.288 1.328 0 40 BDAB in-vitro CNC(=S)NNC(=O)c1ccc(Cl)s1 7059977 MACROKRSEUYQFH-UHFFFAOYSA-N 249.748 1.140 0 40 BDAB CCc1ccc(NC(=O)CN2CCNCC2)cc1 23291862 HMTXDNJHGKLJOF-UHFFFAOYSA-N 247.342 1.093 0 40 BDAB CCn1c(SCc2cscn2)n[nH]c1=O 7734886 DXOPLIYOQJBZQZ-UHFFFAOYSA-N 242.329 1.340 0 40 BDAB CCSCc1ccnc(NC(N)=O)c1 97107686 LIGFPJTXOOAVOI-UHFFFAOYSA-N 211.290 1.825 0 40 BDAB C[C@@H](CNc1nc(C2CC2)no1)Cn1cccn1 91452975 WKAOTWCCOMLLGF-VIFPVBQESA-N 247.302 1.892 0 40 BDAB O=C(O)/C=C/[C@H]1COc2ccccc2C1 9664683 VRORSHSQJGUNNU-VUHVRTRXSA-N 204.225 1.879 0 40 BDAB in-vitro Nc1nc(C2CCCC2)ncc1C(=O)O 83986559 XVHAGZGVAMSNJA-UHFFFAOYSA-N 207.233 1.415 0 40 BDAB in-vitro O=C(NCCO)c1cc2cc(Cl)ccc2o1 8804319 UZZFPCWZOYWSTL-UHFFFAOYSA-N 239.658 1.808 0 40 BDAB C=CC(=O)NCc1ccc(OC)cc1OC 71024876 PYHKLACLWOOZEV-UHFFFAOYSA-N 221.256 1.506 0 40 BDAB Cc1ccc(F)c(CNCCC(N)=O)c1 97037616 FSKZWTXWFQTUCR-UHFFFAOYSA-N 210.252 1.099 0 40 BDAB CN(C)c1cccc(NC(=O)[C@@H]2CCOC2)n1 97081969 YRZKBAUTRQOJEN-SECBINFHSA-N 235.287 1.123 0 40 BDAB CN(c1nn2c(=O)ccnc2s1)C1CCC1 75148744 CAALUKNSIHURGN-UHFFFAOYSA-N 236.300 1.140 0 40 BDAB Cc1cccc(OC[C@@H]2CCCNC2)n1 51883187 AHRFGTRAYPGVPO-LLVKDONJSA-N 206.289 1.768 0 40 BDAB O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H]1CCCO1 408668855 FNCJWQBTSPFUFG-PREPNJAASA-N 249.310 1.197 0 40 BDAB C[C@H]1C[C@H](C)CN(C(=O)c2cnn(C)c2)C1 32747739 BHXAFANTPZXSGD-UWVGGRQHSA-N 221.304 1.538 0 40 BDAB Cc1cc(CN)cnc1Br 72221910 ZHEUZZIEFCEYNK-UHFFFAOYSA-N 201.067 1.611 0 40 BDAB COC[C@H](OC)c1ccc([C@H](O)CN)cc1 72220056 URBDUTOIOCDRNK-NEPJUHHUSA-N 225.288 1.013 0 40 BDAB Nc1ccc2[nH]c3c(c2c1)C[C@@H](C(=O)O)C3 217912805 FLANEAKSFBZZEW-ZCFIWIBFSA-N 216.240 1.550 0 40 BDAB CCN(c1cccc(C)c1)S(C)(=O)=O 31904099 AAOXJWHSZYYKBZ-UHFFFAOYSA-N 213.302 1.781 0 40 BDAB CS(=O)(=O)c1cc(Cl)ccc1NN 39320690 AGSJIUBYXNSXDC-UHFFFAOYSA-N 220.681 1.029 0 40 BDAB COc1ccc2oc(=O)c(CCC(=O)O)cc2c1 72226546 ACIWRVLMNKBTGR-UHFFFAOYSA-N 248.234 1.819 0 40 BDAB Cc1nc(NC(=O)C[C@@H]2CCCCO2)n(C)n1 183750127 SZYFJEAKOCJQMC-VIFPVBQESA-N 238.291 1.021 0 40 BDAB Cc1nc2ccc(NC(=O)C3CNC3)cc2[nH]1 72344624 GBQRQXONSZHMOS-UHFFFAOYSA-N 230.271 1.029 0 40 BDAB COCCO[C@H]1CN[C@@H](CC(C)C)C1 217864796 JGNBTESGAWQZKP-WDEREUQCSA-N 201.310 1.426 0 40 BDAB Cc1ccccc1C1=NNC(S)=NN1 49474196 FHYTZPZQDMXHIU-UHFFFAOYSA-N 206.274 1.050 0 40 BDAB CC1(C)CC(=O)[C@H]2C(C(F)(F)F)=NN[C@@H]2C1 228930284 CCEQDGINPQGZET-VDTYLAMSSA-N 234.221 1.882 0 40 BDAB C[C@@H]1CN(C)CCN1C(=O)OC(C)(C)C 88344320 JHTVXFPQRSFQHL-SECBINFHSA-N 214.309 1.557 0 40 BDAB CCOP(=O)(OCC)c1ccc(C=O)o1 44831234 OENWRUJQHNQBRU-UHFFFAOYSA-N 232.172 1.984 0 40 BDAB C[C@@H]1CCc2c(sc3[nH]c(=O)[nH]c(=O)c23)C1 41583477 IJSWXBUYBDCMED-RXMQYKEDSA-N 236.296 1.403 0 40 BDAB CN1c2ccccc2[C@H]2C[C@@H]1[C@H](O)CO2 199600709 MFNQRDQDEJAXBE-IJLUTSLNSA-N 205.257 1.327 0 40 BDAB c1ccc(CN2CC[C@]3(CCN3)C2)cc1 85223545 DMEVQAIDIWCDNI-CYBMUJFWSA-N 202.301 1.624 0 40 BDAB C[C@H](N)[C@H]1CCN(C(=O)OC(C)(C)C)C1 82370856 IDQDGCULZZTIBP-IUCAKERBSA-N 214.309 1.591 0 40 BDAB CCn1cc(CN(C)C[C@H]2CCCN2)c(C)n1 96523705 QVAFMCSSNALYFU-CYBMUJFWSA-N 236.363 1.395 0 40 BDAB CC(C)NC(=O)CN(C1CC1)[C@H](C)C1CC1 42123272 WJJTZRISDSICRT-SNVBAGLBSA-N 224.348 1.774 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@@H]1CC[S@@](=N)(=O)C1 725242418 BCQMKZBTTPTZGQ-VPTHRUTESA-N 248.348 1.672 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1ccc(C)cc1 67173375 FNKALRYQAVQRDR-NWDGAFQWSA-N 219.284 1.471 0 40 BDAB CNC(=O)CN1CCC[C@@H]1c1ccsc1 46089297 RDKILZFTIFWWJS-SNVBAGLBSA-N 224.329 1.631 0 40 BDAB Cc1nn(-c2ccccc2)nc1[C@H](C)N 1536220453 OHZQMJBTZIKDCO-QMMMGPOBSA-N 202.261 1.595 0 40 BDAB NC(=O)c1ccc([C@@H]2CCCCN2)cc1 75905577 XYNVQOZERPZMGP-NSHDSACASA-N 204.273 1.600 0 40 BDAB CCCCN(Cc1ccccc1F)C(=O)CN 76620606 KXLVZDKKBJBMJQ-UHFFFAOYSA-N 238.306 1.913 0 40 BDAB Cc1cc(C(=O)NCC[C@@H](O)C2CC2)c(C)o1 77107493 IYCUIHFCOKVOOF-GFCCVEGCSA-N 237.299 1.787 0 40 BDAB CSc1cccc(NC(=O)c2cn(C)nn2)c1 41526812 WKYOLQNBPJBWJI-UHFFFAOYSA-N 248.311 1.789 0 40 BDAB COCCN(C)C(=O)[C@H]1C[C@H]1c1ccco1 95956140 BCKPRYZXBXKYAU-ZJUUUORDSA-N 223.272 1.488 0 40 BDAB Cc1nsc(N(C)C[C@H](C)C(=O)O)n1 83647476 YKESLBVDMHXDOC-YFKPBYRVSA-N 215.278 1.003 0 40 BDAB C[C@@H]1CN([C@@H]2CCN(C)C2=O)c2ccccc21 98010276 KRUFQUXKXVNLGZ-ZWNOBZJWSA-N 230.311 1.841 0 40 BDAB CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@@H]21 575318844 HIVYPZWBGZBBND-AUSUDKFYSA-N 230.263 1.290 0 40 BDAB NCCn1nc(C(F)F)cc1C(F)F 12357725 QVYATSMWQFTEMY-UHFFFAOYSA-N 211.162 1.717 0 40 BDAB Oc1ccc(Cl)cc1C1=NCCCN1 5567825 TVNHAKHEVSRGFE-UHFFFAOYSA-N 210.664 1.786 0 40 BDAB CCC1(CCC(C)C)C(=O)NC(=S)NC1=O 5651586 NGXZRVUMBBHGBE-UHFFFAOYSA-N 242.344 1.350 0 40 BDAB Cc1ccccc1/C=C1/NC(=S)NC1=O 12341253 LFNHUOFYTBPPKB-RMKNXTFCSA-N 218.281 1.340 0 40 BDAB CNc1cc(C)nc([C@@H]2CCCNC2)n1 19686528 JZRRNGPFRMOCKC-SECBINFHSA-N 206.293 1.294 0 40 BDAB c1cncc(-c2n[nH]c([C@@H]3CCCNC3)n2)c1 12114033 KHBKSNQUUZMONT-SNVBAGLBSA-N 229.287 1.334 0 40 BDAB CN(C)[C@H]1CCC[C@@H]1Oc1ccc2nccn2n1 585650836 GCKXONNVNXTBOH-QWRGUYRKSA-N 246.314 1.591 0 40 BDAB COC(=O)[C@H](NC(=O)c1ccccc1)C(C)C 50297 ORTKTVHSBAJGTR-LLVKDONJSA-N 235.283 1.614 0 40 BDAB COc1ncccc1CNC(=O)C1CCC1 31319615 SVSBGEIREJTVTR-UHFFFAOYSA-N 220.272 1.507 0 40 BDAB Cc1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 20367923 SGXPAITVIAUBGK-GFCCVEGCSA-N 249.310 1.621 0 40 BDAB O=C(O)CN(Cc1ccccc1)C[C@@H]1CCCO1 32104357 AAZKBDODICGIGJ-ZDUSSCGKSA-N 249.310 1.752 0 40 BDAB C[C@@H]1C[C@H]1C(=O)NCC(=O)NCc1ccccc1 32582982 IBOXXOSUAAGEAX-ZYHUDNBSSA-N 246.310 1.075 0 40 BDAB CN1CC[C@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)C1=O 102334982 SGAGZXMYQDJGSJ-YFKTTZPYSA-N 220.316 1.019 0 40 BDAB C[C@H]1CCCC[C@H]1N(C)C(=O)c1cccc[n+]1[O-] 52433010 WAPCGBXCAOMJBH-NWDGAFQWSA-N 248.326 1.971 0 40 BDAB CC(C)N1CCC(OCCCN)CC1 32919551 ICFUXMCOIBZWKU-UHFFFAOYSA-N 200.326 1.225 0 40 BDAB in-vitro CNC(=O)c1cccc(NC(=O)C=C(C)C)c1 22833393 VQNRRJVXESROOB-UHFFFAOYSA-N 232.283 1.951 0 40 BDAB CC(C)(O)[C@]1(O)C[C@@H](c2ccccc2)NO1 92579 VIUBWACGYGKAKW-JQWIXIFHSA-N 223.272 1.112 0 40 BDAB COC[C@@H](C)NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105641070 QACOMNFCOODBQH-RHYQMDGZSA-N 225.332 1.964 0 40 BDAB COC(=O)CCn1nnc(-c2cccc(C)c2)n1 416926 VJPHLVQYMVCDHY-UHFFFAOYSA-N 246.270 1.212 0 40 BDAB O=C(Nc1ccccc1)c1cnsn1 479771 GVXQOZYQONEAQF-UHFFFAOYSA-N 205.242 1.790 0 40 BDAB Cc1cc(C(=O)N2CC[C@H](O)C2)c(C)s1 61706325 IBZMQAWHHTXDJH-VIFPVBQESA-N 225.313 1.572 0 40 BDAB CCc1c(O)[nH]c2c(F)cccc2c1=O 2552384 CPTWGIIULMFULN-UHFFFAOYSA-N 207.204 1.935 0 40 BDAB COc1cc2ccc(CC(N)=O)cc2cc1OC 1728976 ZRWDEFUPBAKUQP-UHFFFAOYSA-N 245.278 1.885 0 40 BDAB c1ccc(-c2nnc3n2CCCN3)nc1 79387619 JPMYKZHGIWPLCY-UHFFFAOYSA-N 201.233 1.156 0 40 BDAB CCOC[C@H](C)O[C@H](C)COC[C@@H](C)O 4404571 HALDMQJANJMWSY-OUAUKWLOSA-N 220.309 1.214 0 40 BDAB C[C@@H](C(=O)NCCc1cccs1)n1cccn1 44670410 GOVFVRMZFRCQTN-JTQLQIEISA-N 249.339 1.865 0 40 BDAB CC(=O)Cn1nc(-c2ccccc2F)ccc1=O 44892558 XSSIUIFQSSSIOX-UHFFFAOYSA-N 246.241 1.638 0 40 BDAB CN(C(=O)[C@@H]1CCCN1)c1ccccc1F 50008858 DYCCGNGFIHFNHF-JTQLQIEISA-N 222.263 1.541 0 40 BDAB CN(C(=O)OC(C)(C)C)C1(C)CCNCC1 60276637 GPCLQDJDTKRXAQ-UHFFFAOYSA-N 228.336 1.995 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2NC(N)=O 100363067 OOPLNNMLLHEVPE-CVJICSNFSA-N 210.277 1.049 0 40 BDAB O=C(Cn1ccnc1)c1cccc(F)c1 37340506 ISKPNFMZRNEQIT-UHFFFAOYSA-N 204.204 1.905 0 40 BDAB in-vitro CCCNC(=O)Cn1c(=O)oc2ccccc21 2927674 NHEWKZZFWOSQOO-UHFFFAOYSA-N 234.255 1.121 0 40 BDAB O=C1N[C@@H]2[C@@H]3c4ccccc4[C@@H]([C@H]4C[C@@H]43)[C@@H]12 104285997 RENOCYNINGFNNH-DVWMECQTSA-N 211.264 1.632 0 40 BDAB C[C@@H](Sc1ccccc1)C(=O)NC(N)=O 3520790 UFYCWOVTSXNHIP-SSDOTTSWSA-N 224.285 1.362 0 40 BDAB CCNC(=O)c1ccc2c(c1)CCN2C(C)=O 12927465 QHIJHLLWYFTBLX-UHFFFAOYSA-N 232.283 1.345 0 40 BDAB O=C(O)[C@]1(COCc2ccccc2)CCCN1 38328517 FNYYUDVUZFINQD-CYBMUJFWSA-N 235.283 1.410 0 40 BDAB O=C([C@H]1CCCN1)N1CCc2ccccc21 19411292 DHGXXNNPGNHFHF-LLVKDONJSA-N 216.284 1.328 0 40 BDAB COc1cnc(-c2ccccc2)[nH]c1=O 4002698 KTVNCFXEBFMNJX-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB COC(=O)CC(=O)c1cc2ccccc2oc1=O 4206215 ADEAWCRNAUBKKA-UHFFFAOYSA-N 246.218 1.539 0 40 BDAB C[C@@H](Sc1ncnc2sccc12)C(N)=O 6115492 WIXDUNBPZZSEBF-RXMQYKEDSA-N 239.325 1.657 0 40 BDAB Cc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1F 5251623 WDBBFPICWRUXGO-UHFFFAOYSA-N 247.229 1.470 0 40 BDAB Cc1cccc(CC(=O)N[C@@H]2CNCC[C@@H]2C)c1 71412895 CFUIQIOTOKSRSJ-GXTWGEPZSA-N 246.354 1.652 0 40 BDAB COCCN(CC(C)C)C(=O)c1ccncc1 65576690 UDBYAWBHPAAVME-UHFFFAOYSA-N 236.315 1.826 0 40 BDAB CN(CCNC(=O)NC1CC1)C1CCCCC1 69070555 NAQXXAQGNLRFKU-UHFFFAOYSA-N 239.363 1.713 0 40 BDAB CN1CCO[C@H](CNCc2ccsc2)C1 69351358 FPFLDUXWULMMJI-LLVKDONJSA-N 226.345 1.168 0 40 BDAB COC[C@H](C)NC(=O)[C@H](C)c1c(C)noc1C 69420502 KSMRISHPOPVFEU-JGVFFNPUSA-N 240.303 1.546 0 40 BDAB C[C@@H]1CC[C@H](C(N)=O)CN1CCc1ccccc1 71897060 ROGFJQVUPABKGE-OCCSQVGLSA-N 246.354 1.815 0 40 BDAB OCCCCN(C[C@@H]1CCCO1)C1CC1 71921800 GBFRMUBHYIHFJS-LBPRGKRZSA-N 213.321 1.402 0 40 BDAB CCc1oc(C(=O)NC(C)(C)CO)cc1C 97047435 ASTJZMFQMGBNQN-UHFFFAOYSA-N 225.288 1.651 0 40 BDAB Cc1nscc1C(=O)OCc1cncn1C 97138812 XCHSRXQOOKMVSC-UHFFFAOYSA-N 237.284 1.542 0 40 BDAB O=C1Nc2ccc(Cl)cc2C12CCNCC2 98213823 DCHSGXLGHKIMDL-UHFFFAOYSA-N 236.702 1.913 0 40 BDAB O=C(N[C@H]1CCCC[C@H]1CO)C1=CCCCO1 95443387 WSFRZZUVUBEEBT-QWRGUYRKSA-N 239.315 1.348 0 40 BDAB O=C(O)c1ccc(O[C@@H]2CCOC2)cc1 75133728 AUPVXELYDOKUDB-SNVBAGLBSA-N 208.213 1.553 0 40 BDAB in-vitro CCONC(=O)[C@H]1Oc2ccccc2O[C@H]1C 36391295 JLBLCAQTKWDQBU-KWQFWETISA-N 237.255 1.283 0 40 BDAB CCN(Cc1ccccc1)[C@@H]1CCN(CCN)C1 79414551 MIOJMQKGNXNBQY-OAHLLOKOSA-N 247.386 1.542 0 40 BDAB CN(Cc1cccc(Cl)c1)C(=O)CN 37498065 QXVSEXMQMHLGFE-UHFFFAOYSA-N 212.680 1.257 0 40 BDAB O=C(c1cncs1)N1CCC[C@H]1c1ccn[nH]1 72366162 JCXYWBJFSZRPCU-VIFPVBQESA-N 248.311 1.844 0 40 BDAB N[C@@]1(C(=O)O)C[C@H]1c1c[nH]c2ccccc12 36448966 OIEPJMKNELSSMZ-CABZTGNLSA-N 216.240 1.437 0 40 BDAB CCC(=O)N1CCC[C@@H]1c1ccnc(N)n1 72187766 GMUYEMFURZCASW-SECBINFHSA-N 220.276 1.132 0 40 BDAB C[C@H](C(=O)O)n1ccc(Br)n1 72339548 YEVUGABBJCMULV-SCSAIBSYSA-N 219.038 1.291 0 40 BDAB CC(C)(C)C(=O)NCCc1nc(C2CC2)no1 78774232 RKRAGZQCWODUBF-UHFFFAOYSA-N 237.303 1.652 0 40 BDAB CNC[C@@H]1CCN(C(=O)c2ccc(C)n2C)C1 71144120 LBNHERLHASFHJQ-NSHDSACASA-N 235.331 1.015 0 40 BDAB NC[C@H](CO)[C@@H](c1ccccc1)N1CCCC1 72210327 GIZJALXYCUENPH-ZIAGYGMSSA-N 234.343 1.391 0 40 BDAB Cc1cc(CO)cnc1N1CCN(C(C)C)CC1 72222656 LHPJYYUVDDDJDJ-UHFFFAOYSA-N 249.358 1.413 0 40 BDAB CCc1nc2ccc(C(=O)OC)cn2c1C 71405347 CSHMKICMPFRBNI-UHFFFAOYSA-N 218.256 1.992 0 40 BDAB Fc1ccccc1-n1ncc2c1CCNC2 82809130 JXZXDJOSLJCZEA-UHFFFAOYSA-N 217.247 1.657 0 40 BDAB CCOCc1cc(C(N)=O)ccc1OCC 224691563 BFYPNEBGSWQBHP-UHFFFAOYSA-N 223.272 1.721 0 40 BDAB COc1cccc2c(OCC(N)=O)cc(C)nc12 227149048 HVUIYUJFVLMIRB-UHFFFAOYSA-N 246.266 1.416 0 40 BDAB CN1C[C@H](CN)[C@@H](c2ccc(Cl)cc2)C1 225607336 WZBGXWRNEQOOCJ-CMPLNLGQSA-N 224.735 1.944 0 40 BDAB Nc1cc(N2CCOCC2)c(N)cc1Cl 45891245 WRTRNKDCFSJQGA-UHFFFAOYSA-N 227.695 1.341 0 40 BDAB Cc1cc(C)c(N)c(N[C@H](C)C(=O)O)c1 223776491 JMXWURWAEIDNSC-MRVPVSSYSA-N 208.261 1.771 0 40 BDAB CC(C)Cn1ccnc1NC(=O)c1ccn[nH]1 64659916 HYLJXDDDMKWPFT-UHFFFAOYSA-N 233.275 1.515 0 40 BDAB O=C(N[C@H]1C[C@]12CCNC2)OCc1ccccc1 95743050 OBLBAUYGDPXCDX-JSGCOSHPSA-N 246.310 1.665 0 40 BDAB N[C@H]1CCN(c2cc(C3CC3)nc(C3CC3)n2)C1 96517001 UUSMPJPFXRDPOK-NSHDSACASA-N 244.342 1.769 0 40 BDAB COCCCNC(=O)/C=C/c1ccc(N)cc1 96754468 GXSONQGFOMWELT-VMPITWQZSA-N 234.299 1.435 0 40 BDAB Cc1cc(C(=O)NCc2cnoc2C)no1 575604631 AZFHHKBGOMFFNZ-UHFFFAOYSA-N 221.216 1.209 0 40 BDAB CC(C)CCOCc1nn(C)cc1C(=O)O 575441397 MUIYJSJBNMWROI-UHFFFAOYSA-N 226.276 1.681 0 40 BDAB CC[C@@H]1CN(C(=O)c2ccc(C)o2)CCO1 69352039 JFGJSHYHQOKJDO-SNVBAGLBSA-N 223.272 1.839 0 40 BDAB CCN(CC)[C@@H](CNC(=N)N)Cc1ccccc1 69774996 OYPXGWZRVUSCCH-CYBMUJFWSA-N 248.374 1.423 0 40 BDAB CC[C@@H](COC)N[C@@H]1CCCSC1 70625218 HZSNFNLAGQOJLR-VHSXEESVSA-N 203.351 1.897 0 40 BDAB CCOCCOC(=O)c1cc(O)ccc1O 71920047 YXNAOWYQZSAUMK-UHFFFAOYSA-N 226.228 1.291 0 40 BDAB CC1(C)NC(=O)CO[C@@H]1COCc1ccccc1 1775985994 NSCOHNUMRMLJSJ-GFCCVEGCSA-N 249.310 1.497 0 40 BDAB NCCOCC(F)(F)[C@@H](F)C(F)(F)F 1083811785 OWGNDHODXRFFOM-SCSAIBSYSA-N 225.132 1.497 0 40 BDAB CC(C)OCCS(=O)(=O)[C@@H]1CCCOC1 95468267 DRHGAHFJGWQAKZ-SNVBAGLBSA-N 236.333 1.005 0 40 BDAB Cc1n[nH]c(C)c1CNCCc1cnn(C)c1 97159624 UFVLCQWOZPQVGW-UHFFFAOYSA-N 233.319 1.092 0 40 BDAB O=C1CSc2ccc(Cl)nc2N1 97673677 OOWLNUQVADFYDN-UHFFFAOYSA-N 200.650 1.779 0 40 BDAB Cc1cccc(NC(=O)c2c(N)cnn2C)c1 40707 HEUZXBFCXJDFPC-UHFFFAOYSA-N 230.271 1.563 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2C[C@@]21CO 642879994 ITRGGDHJGGBFKV-JOYOIKCWSA-N 227.304 1.768 0 40 BDAB CCc1nnc(-n2nc(C)cc2C)n1C(C)=O 5508742 PPEYQYMWAJUWTB-UHFFFAOYSA-N 233.275 1.303 0 40 BDAB Cc1cc(C=O)c(C)n1NC(=O)c1cccnc1 13633507 RXAAKVNROVGAEI-UHFFFAOYSA-N 243.266 1.696 0 40 BDAB CSc1nc(NC(=O)c2ccco2)n[nH]1 16248684 QYOWVMAXCODIPN-UHFFFAOYSA-N 224.245 1.372 0 40 BDAB CC(C)COC(=O)c1n[nH]c(=O)c2ccccc12 9515924 UOIVBVWBWRUOJK-UHFFFAOYSA-N 246.266 1.736 0 40 BDAB C[C@](O)(c1ccccn1)[C@](C)(O)c1ccccn1 12401963 RUJGNUFYBYBFFP-OKILXGFUSA-N 244.294 1.592 0 40 BDAB O=C1NCCC[C@H]1Oc1nccc2ccccc12 585651992 JJBYIXCECSKIHR-GFCCVEGCSA-N 242.278 1.892 0 40 BDAB CCONC(=O)c1cccnc1OCC 40476684 TVQYBQMQJTXCGW-UHFFFAOYSA-N 210.233 1.162 0 40 BDAB COCCOCC(=O)NC1CCCCCCC1 40461163 XERCBBZLMUXNDJ-UHFFFAOYSA-N 243.347 1.879 0 40 BDAB NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1 189863 KLBSHMAUIYQWAI-UHFFFAOYSA-N 248.160 1.342 0 40 BDAB CCOC(=O)c1cn(-c2ccc(F)cc2)nn1 21658269 COHCNSYMWLMIJV-UHFFFAOYSA-N 235.218 1.583 0 40 BDAB CS[C@@H](C)C(=O)N(C)CC(=O)NC(C)(C)C 42850940 OOOCPTNGLIPNQX-QMMMGPOBSA-N 246.376 1.111 0 40 BDAB Cc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1 240220 DGIGORABYWFPSU-ZJUUUORDSA-N 223.297 1.783 0 40 BDAB CCOC(=O)c1nn(-c2ccc(C)cc2)cc1N 96032939 SOKGDRIPDLVEOJ-UHFFFAOYSA-N 245.282 1.940 0 40 BDAB CN(C)c1nc2c(cc1C(N)=O)COC(C)(C)C2 24982594 CBBQHNKNCFDYAZ-UHFFFAOYSA-N 249.314 1.098 0 40 BDAB CC(C)[C@@H]1OCC[C@H]1CNC(=O)c1ccc[nH]1 79018486 QPGILQJIYWCOIU-JQWIXIFHSA-N 236.315 1.806 0 40 BDAB Cc1nonc1NC(=O)Nc1ccccn1 1514904 NQGJTCWEKNEUIB-UHFFFAOYSA-N 219.204 1.417 0 40 BDAB COC(=O)[C@H](C)N(C)Cc1ccncc1 43628447 ZDDUGBWWRPOGQB-VIFPVBQESA-N 208.261 1.075 0 40 BDAB CONC(=O)COc1ccc(C)cc1OC 25821504 YEBZKMWVAQUTLC-UHFFFAOYSA-N 225.244 1.060 0 40 BDAB CNC(=S)N(C)CCOc1ccccc1 6335591 SCSYVLFOYRUMAJ-UHFFFAOYSA-N 224.329 1.502 0 40 BDAB O=C(O)C1=C[C@@H]([C@H]2CC=CCC2)n2ncnc2N1 100434811 PJNDTGYDGKLENJ-WPRPVWTQSA-N 246.270 1.570 0 40 BDAB CCOC(=O)C(=O)CC(=O)c1ccc(C)o1 100407668 KTAJWQHLPFRNHQ-UHFFFAOYSA-N 224.212 1.293 0 40 BDAB Cc1cnc(NC(=O)[C@@H](C)n2cncn2)s1 27584939 RFWVCFKBKQKODA-SSDOTTSWSA-N 237.288 1.243 0 40 BDAB CCn1cnnc1S[C@@H]1C[C@H](C)OC1=O 58173259 LOPDBEJLKCXESI-NKWVEPMBSA-N 227.289 1.094 0 40 BDAB CCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 2134510 CVCDKHDTHVZZKC-LBPRGKRZSA-N 245.326 1.564 0 40 BDAB biogenic CNC(=O)COC(=O)Cc1ccc(Cl)cc1 3247272 RMGMJWWLHFQPRT-UHFFFAOYSA-N 241.674 1.172 0 40 BDAB OC1CN(c2nc3ccccc3s2)C1 57838983 NTTYQEGRKKQHIB-UHFFFAOYSA-N 206.270 1.477 0 40 BDAB CCCCCCNC(=O)C1(C(=O)NC)CCC1 84743108 JKTXLVROTMWWFG-UHFFFAOYSA-N 240.347 1.599 0 40 BDAB COc1ccc([C@@](C)(N)C(=O)O)cc1Cl 57518361 NVGRCJWYTYFPSA-SNVBAGLBSA-N 229.663 1.607 0 40 BDAB Cc1nn2c(N)ncnc2c1-c1ccc(F)cc1 20295313 VWPFQBXPBVHNOI-UHFFFAOYSA-N 243.245 1.821 0 40 BDAB Nc1ccc2c(c1)=N[C@H](c1ccc(Cl)cc1)N=2 103533534 CBSNUZGAIYZKOI-CYBMUJFWSA-N 243.697 1.874 0 40 BDAB O=C(c1ccco1)N1C(=O)c2ccccc2C1=O 2807070 WBJSQRJMPONEAV-UHFFFAOYSA-N 241.202 1.716 0 40 BDAB CC1CCN(c2ncc3c(n2)CCNC3)CC1 21523052 CJUHRJKSDYFEMA-UHFFFAOYSA-N 232.331 1.359 0 40 BDAB COc1cc2c(cc1Cl)C(=O)NCC2 71494639 NDSYRVHJEULFPN-UHFFFAOYSA-N 211.648 1.635 0 40 BDAB in-vitro Cc1ccccc1-c1noc(C2CNC2)n1 48981092 UOXPBNSMDDIYOR-UHFFFAOYSA-N 215.256 1.732 0 40 BDAB CCc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 19723792 UPOMRKDGONCCQE-UHFFFAOYSA-N 240.266 1.671 0 40 BDAB CC(=O)Nc1ccccc1SCC(N)=O 6296136 ASCJVUUBWXAUJJ-UHFFFAOYSA-N 224.285 1.222 0 40 BDAB CC[C@H](C)[C@H](NC(=O)N1CCCC1)C(=O)O 4301998 KTOQGKOUGRAJPY-IUCAKERBSA-N 228.292 1.291 0 40 BDAB COCCOc1c(N)cccc1Cl 6678017 MKEZLQWRFUUGQJ-UHFFFAOYSA-N 201.653 1.947 0 40 BDAB in-vitro CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC1(C)C 5840040 OYYZOJAZPUWXIS-LLVKDONJSA-N 229.276 1.764 0 40 BDAB CCCCC(=O)OCCNC(=O)NCC 71898391 RAZJSXPWHNEJRN-UHFFFAOYSA-N 216.281 1.039 0 40 BDAB NN1CCN(c2ccc(Cl)cc2)CC1 95617966 YWZNDXPNRHORKG-UHFFFAOYSA-N 211.696 1.336 0 40 BDAB in-vitro FC(F)(F)c1csc(NCc2cn[nH]n2)n1 97020038 UXETYFMAGLNMBK-UHFFFAOYSA-N 249.221 1.892 0 40 BDAB CC(C)N[C@@H](C)c1nnc2ccccn12 35224393 NJRJEGISIOZWMV-VIFPVBQESA-N 204.277 1.788 0 40 BDAB CC(=O)NCC[C@@H]1CCCN1c1cc(C)ncn1 72369036 NMUPGVVMFSILDA-LBPRGKRZSA-N 248.330 1.280 0 40 BDAB COc1cc2nnc3[nH]ncc3c2cc1OC 66087419 ZWQRWZAANUINHU-UHFFFAOYSA-N 230.227 1.523 0 40 BDAB COc1ccc([C@@H](C)NC(=O)/C=C\C(=O)O)cc1 35683956 NEHSMUIUIPRZNW-UFGYOYAJSA-N 249.266 1.513 0 40 BDAB O=C(OCC(F)(F)F)C1CCNCC1 536953727 IXKNBHNXOFTTOZ-UHFFFAOYSA-N 211.183 1.092 0 40 BDAB COCC(=O)N1CCC[C@H]1c1nc(C)cs1 72357157 HJPJVTCWVACXKI-VIFPVBQESA-N 240.328 1.761 0 40 BDAB COC(=O)Cn1nc(C(F)F)cc1C(F)F 72209533 BUIGGBLUFZPLKT-UHFFFAOYSA-N 240.156 1.931 0 40 BDAB C[C@H](N)c1cnc(Br)nc1 39121224 VWFPJRNUJAIEFO-BYPYZUCNSA-N 202.055 1.259 0 40 BDAB CCN(Cc1nonc1C)C(=O)c1ccoc1C 32648133 QVZRHOPVJQRZID-UHFFFAOYSA-N 249.270 1.942 0 40 BDAB Cc1nn(CCC(F)(F)F)cc1C(=O)O 70914214 KDKIMSFWRBCLTJ-UHFFFAOYSA-N 222.166 1.842 0 40 BDAB N[C@@H]1CCc2[nH]c3ccc(C(=O)O)cc3c2C1 71477462 QVVPQIHQVPNJQF-MRVPVSSYSA-N 230.267 1.682 0 40 BDAB CCOC(=O)c1c(C)[nH]c2c1C(=O)CC2 40174043 GUSAFFBAUNWACW-UHFFFAOYSA-N 207.229 1.629 0 40 BDAB O=c1cc(-c2ccccn2)nc(C2CC2)[nH]1 44119335 VNJXOAPYTZDXHP-UHFFFAOYSA-N 213.240 1.709 0 40 BDAB N=C(N)NCc1ccccc1C(F)(F)F 40845163 JBGWWDIZIVJBNN-UHFFFAOYSA-N 217.194 1.688 0 40 BDAB COc1ccc(NC(=O)CC(F)(F)F)cn1 43070725 VMDYJJVXISKMTH-UHFFFAOYSA-N 234.177 1.981 0 40 BDAB CC(C)CC[C@H](C)NC(=O)[C@H]1COCCO1 40088323 HFRXMRXWGKTHMA-WDEREUQCSA-N 229.320 1.343 0 40 BDAB Cc1ccc2nnc(C(=O)NC3CC3)nc2c1 46088948 UIJHLWNVZYTZGV-UHFFFAOYSA-N 228.255 1.225 0 40 BDAB O=C(O)c1ccc([C@H]2CNCCO2)cc1 82238057 CUYZHOFYGRTEIN-SNVBAGLBSA-N 207.229 1.046 0 40 BDAB CC(C)c1ccc(S(=O)(=O)CC(=N)N)cc1 228964035 NLBJMLVNQBKIKS-UHFFFAOYSA-N 240.328 1.520 0 40 BDAB COc1cc(OC)c2[nH]c(=O)cc(O)c2c1 198607146 KDRKIOMFJSCIBM-UHFFFAOYSA-N 221.212 1.251 0 40 BDAB O=C1CCCc2c1ccc(=O)n2CC1CC1 88023755 JSOOGUQRTPCOGE-UHFFFAOYSA-N 217.268 1.777 0 40 BDAB CCCOCC1(C(=O)O)CCOCC1 85390586 DWDFZMZEONXCFM-UHFFFAOYSA-N 202.250 1.294 0 40 BDAB NC[C@@H](O)Cc1ccc(Br)cc1 41252137 GEABFJLFRHIOOD-VIFPVBQESA-N 230.105 1.311 0 40 BDAB COC(=O)c1ccc(-c2ccccn2)[nH]c1=O 49474227 LRLAXYPMZMYPNW-UHFFFAOYSA-N 230.223 1.224 0 40 BDAB Cc1c[nH]/c(=N/C(=O)[C@@H](C)Oc2ccccc2)[nH]1 96482998 MCUHRBZIFZBDCK-SNVBAGLBSA-N 245.282 1.546 0 40 BDAB CCOC(=O)[C@H](C)n1ccc(C(F)F)n1 238855897 TZJIPZBARKVEKD-LURJTMIESA-N 218.203 1.945 0 40 BDAB CCS(=O)(=O)[C@H](C)[C@H](O)c1cccc(N)c1 96519405 REBVJAWEBBTGIX-KCJUWKMLSA-N 243.328 1.125 0 40 BDAB CN(C)CC(=O)NC(C)(C)c1cccc(F)c1 97101880 STMDEJSUSFZZPU-UHFFFAOYSA-N 238.306 1.739 0 40 BDAB CC(=O)c1ccc(C(F)(F)F)nc1N 95098419 ZHPWFZDFWXGYJO-UHFFFAOYSA-N 204.151 1.885 0 40 BDAB COc1ccc(C)nc1NC(=O)c1cc(C)n[nH]1 96445665 KZXLKMFAORLOEF-UHFFFAOYSA-N 246.270 1.682 0 40 BDAB CC[C@H]([C@@H](O)c1ccc(N)cc1)S(C)(=O)=O 96519471 MIKPXYGCMOFHDF-MNOVXSKESA-N 243.328 1.125 0 40 BDAB C[C@@H](c1ccc(F)cc1)n1cc(C(=O)O)nn1 96510195 SJTZZFDYMWNXKW-ZETCQYMHSA-N 235.218 1.725 0 40 BDAB O=C(O)CCNc1cncc(Br)c1 96511394 JRRRICDMROGNCB-UHFFFAOYSA-N 245.076 1.731 0 40 BDAB O=C(c1cc[nH]n1)N1CC[C@H]2NCCCC[C@@H]2C1 257218023 DBOYDWHFMNDYGC-GHMZBOCLSA-N 248.330 1.014 0 40 BDAB Cc1c(CNCc2ccn(C)n2)cnn1C(C)C 256050731 GGXKPVTUVVPQSZ-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CCc1ccc([C@H]2CNC[C@H]2CO)cc1 397000905 MWKRFEBDXWBWTE-QWHCGFSZSA-N 205.301 1.544 0 40 BDAB Fc1cccnc1O[C@@H]1CSC2(CNC2)C1 585103598 BTLXVDDLYSXLSG-QMMMGPOBSA-N 240.303 1.447 0 40 BDAB CCC[C@@H](N)C(=O)N(C)Cc1ccco1 36873271 ZULDIRWTCUHTJW-SNVBAGLBSA-N 210.277 1.365 0 40 BDAB O=C(O)CSCc1nnc(-c2ccco2)o1 37405716 ZIBNBBKRULUIGK-UHFFFAOYSA-N 240.240 1.647 0 40 BDAB O=C(C1CC1)N1CCN([C@H]2CCSC2)CC1 80451914 KBBDWVOHJCQEGW-NSHDSACASA-N 240.372 1.046 0 40 BDAB CCNC(=O)N1CCC(Oc2ccccn2)CC1 85556939 WVMNCWDLJYRLTF-UHFFFAOYSA-N 249.314 1.654 0 40 BDAB Cc1ccc(C)c(CC(=O)N2CCN[C@H](C)C2)c1 88059118 OQFPNKMPFLEVPY-CYBMUJFWSA-N 246.354 1.666 0 40 BDAB CCOC(=O)c1ccn(Cc2cccnc2)n1 1690170129 QTXFVENMHLNHKL-UHFFFAOYSA-N 231.255 1.503 0 40 BDAB CN1C(=O)c2cccc3c(O)ccc(c23)C1=O 5248177 ZBAKSVLUNYPIKL-UHFFFAOYSA-N 227.219 1.771 0 40 BDAB CCC1=N[C@H]2c3nsnc3C=C[C@@H]2O1 5711253 NNYLGGXYDGQAJD-IMTBSYHQSA-N 207.258 1.813 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 12896173 CTBRLZFVUAVGFO-LLVKDONJSA-N 245.278 1.613 0 40 BDAB CC(=O)c1nnc2nc3ccccc3n2c1C 14608270 ZJBWBGVADDACOS-UHFFFAOYSA-N 226.239 1.789 0 40 BDAB c1ccc2[nH]c(CN3CCOCC3)nc2c1 19286278 WBDCCRNAPCOHAV-UHFFFAOYSA-N 217.272 1.395 0 40 BDAB Nc1ccc(C[C@@H]2COC3(CCNCC3)C2)cn1 205681127 MXJNFFSRXPJSJH-LBPRGKRZSA-N 247.342 1.365 0 40 BDAB O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1 1693841 NIIDHJDIIPZAEZ-YVMONPNESA-N 206.176 1.006 0 40 BDAB CCOC(=O)/C=C/SCC(=O)OCC 1736485 CYOADBHWRSRDKW-AATRIKPKSA-N 218.274 1.360 0 40 BDAB CCNCC(=O)NCc1ccc(Cl)cc1 2650120 YFURYGDITSLJFZ-UHFFFAOYSA-N 226.707 1.566 0 40 BDAB in-vitro COc1ccc(CN(C)C(C)=O)cc1OC 20456137 IIYNRMQSKWDKNP-UHFFFAOYSA-N 223.272 1.682 0 40 BDAB CCc1ccc(CN2C[C@H]3C[C@@]3(N)C2)cc1 253606667 RHCOBWPGWAVOJU-ZIAGYGMSSA-N 216.328 1.782 0 40 BDAB NC(=O)[C@@H]1CCCN1Cc1ccccc1Cl 302741871 LHLIYXQAISYDAZ-NSHDSACASA-N 238.718 1.790 0 40 BDAB NC[C@@](O)(c1ccsc1)c1ccco1 1775974930 XPHOTJXRAROFHM-SNVBAGLBSA-N 209.270 1.536 0 40 BDAB CC(C)C[C@H](NC(=O)C1CCOCC1)C(=O)O 20249549 OMNNBTJGOJMTCA-JTQLQIEISA-N 243.303 1.029 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1CNCCC12CC2 76675052 OAGABTGJMPLFIG-SECBINFHSA-N 226.320 1.653 0 40 BDAB COCCn1c(=N)sc2cc(F)ccc21 100969245 NZOPXLRGBMYEFD-UHFFFAOYSA-N 226.276 1.968 0 40 BDAB CCC(=O)N1CCN(C(C)=O)[C@H]1c1ccccc1 115550 XCUQKYCLJBVVGO-CQSZACIVSA-N 246.310 1.786 0 40 BDAB CC(C)NC(=O)c1ccc2n1CCN[C@@H]2C 32626969 LIRIWSUNPZLBEM-SECBINFHSA-N 221.304 1.291 0 40 BDAB in-vitro O=C(c1cccc(Cl)c1)N1CCC[C@@H](O)C1 32720012 JMOPOVWQVQBGKD-LLVKDONJSA-N 239.702 1.937 0 40 BDAB Cc1ccc(C(=O)N2CCO[C@H](CN)C2)c(C)c1 41161777 KTRGVEJRUNOSIM-GFCCVEGCSA-N 248.326 1.103 0 40 BDAB C[C@H]1CCCCN1c1ccc(CN)cn1 21955936 PHOFXXBRPMHMMA-JTQLQIEISA-N 205.305 1.919 0 40 BDAB O=C1CCC[C@@H]2Nc3ncnc(Cl)c3O[C@H]12 550735 NYTQYHCWNBFMNE-FSPLSTOPSA-N 239.662 1.425 0 40 BDAB COc1ccc(NC(=O)[C@H](N)C(C)C)cc1 19519101 LXHBAITXXCTISP-LLVKDONJSA-N 222.288 1.617 0 40 BDAB CC1(C)COC2=[N+]1C(=O)c1ccsc12 165373 RTMNZCDTHQAFBJ-UHFFFAOYSA-N 208.262 1.470 0 40 BDAB CC(C)Cn1cnc2c(=S)[nH]c(N)nc21 1675225 XWBIXZMDYHIGQH-UHFFFAOYSA-N 223.305 1.727 0 40 BDAB COCC(=O)Nc1cc(Cl)ccc1OC 3192518 NTVCTNPVBBGENQ-UHFFFAOYSA-N 229.663 1.934 0 40 BDAB CN(C(=S)Nc1ccccc1)c1nnn(C)n1 6494725 LXEVPOTVAJUVRA-UHFFFAOYSA-N 248.315 1.043 0 40 BDAB CC[C@@H](C(=O)n1cnnc1N)c1ccccc1 10537301 SUUXADFOVYJJPW-SNVBAGLBSA-N 230.271 1.694 0 40 BDAB COc1ccc(C)cc1C(=O)N1CCOCC1 58210576 DPNVLUBCPMPRKX-UHFFFAOYSA-N 235.283 1.476 0 40 BDAB c1cn(-c2ccc(N3CCCC3)nn2)cn1 9421477 ZQLLHDBJQYTBKJ-UHFFFAOYSA-N 215.260 1.263 0 40 BDAB Cc1oc(C(=O)O)cc1Cn1ccnc1 51361250 RWKJMPCMGUECCR-UHFFFAOYSA-N 206.201 1.531 0 40 BDAB CC(C)C(=O)c1ccc(S(C)(=O)=O)cc1 58016556 FDCUGWDQOGIBGG-UHFFFAOYSA-N 226.297 1.929 0 40 BDAB in-vitro COC(=O)c1cccc([C@H]2CCCNC2)c1 29245786 OCJMUKWEGRGIEC-LBPRGKRZSA-N 219.284 1.940 0 40 BDAB Nc1nc(O)nc(C23CC4CC(CC(C4)C2)C3)n1 12362961 DUAQZQPORVSDBZ-UHFFFAOYSA-N 246.314 1.627 0 40 BDAB COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1 2963300 ANNYQLWWOKDEJI-PELKAZGASA-N 234.255 1.548 0 40 BDAB COc1ccc2c3c(cnc2c1)C(=O)NCCN3 53994667 GLRPZEORKXPCHP-UHFFFAOYSA-N 243.266 1.399 0 40 BDAB biogenic O=C(O)C12C[C@H]3C[C@@H](CC(O[N+](=O)[O-])(C3)C1)C2 101263496 MMKIPPCYRFXALZ-YJTAMFCSSA-N 241.243 1.618 0 40 BDAB OCc1c(Br)ccnc1F 66327891 VLJPBDJWKOOCRQ-UHFFFAOYSA-N 206.014 1.476 0 40 BDAB COc1ccc(CN2CCC(C(=O)O)CC2)cc1 3747647 ZSAWCFNPIWERET-UHFFFAOYSA-N 249.310 1.992 0 40 BDAB Nc1cccc(S(=O)(=O)NC2CCCC2)c1 4241591 GYCJEOLLXLZFCM-UHFFFAOYSA-N 240.328 1.490 0 40 BDAB Cc1cc(N[C@H]2OC(=O)c3ccccc32)n[nH]1 6413395 WFMPORCEPVZMOZ-NSHDSACASA-N 229.239 1.999 0 40 BDAB CCCNC(=O)CCC(=O)Nc1cccnc1 6710490 YQAJGXGSJRLKBA-UHFFFAOYSA-N 235.287 1.327 0 40 BDAB COCCN(CC(C)C)C(=O)[C@H]1CC[C@H](N)C1 91539419 IPYJEPWKOZWAIX-RYUDHWBXSA-N 242.363 1.245 0 40 BDAB CCCCS(=O)(=O)N1CCCN(CC)CC1 69737790 KNXCLGWBHSSKQD-UHFFFAOYSA-N 248.392 1.144 0 40 BDAB NCCc1coc(-c2ccc(F)cc2)n1 19408297 MYLVUXDYUPRIRT-UHFFFAOYSA-N 206.220 1.982 0 40 BDAB in-vitro Cc1ccc(NC(=O)[C@H]2CCCNC2)cc1 19408344 NPTOUQLGBCRBEK-NSHDSACASA-N 218.300 1.933 0 40 BDAB CCOCCOc1ccc(-n2cncn2)cc1 97082540 VYECBWAHDDBZLG-UHFFFAOYSA-N 233.271 1.683 0 40 BDAB Cc1csc(CCNCc2c[nH]nc2C)n1 97159568 OTILXWXLXUKBEA-UHFFFAOYSA-N 236.344 1.815 0 40 BDAB CCCCCN1CC(=O)N[C@@H]1c1cc[nH]n1 97235780 DXIMIINDJATAED-NSHDSACASA-N 222.292 1.030 0 40 BDAB O=c1[nH]nc(-c2ccc(Br)o2)[nH]1 64875256 QKCWCVLLXUYKNP-UHFFFAOYSA-N 230.021 1.121 0 40 BDAB CCCCn1c(=S)[nH]cc(C(=O)O)c1=O 20156249 KRQJMVYTHXJAMC-UHFFFAOYSA-N 228.273 1.404 0 40 BDAB NC[C@@]1(CO)C[C@@H]1c1c(F)cccc1Cl 62713508 OOIYCSVCKAYPSO-RDDDGLTNSA-N 229.682 1.904 0 40 BDAB Cc1ccc(OCC2CCNCC2)nn1 51869959 DFTQOMAEMIUBAT-UHFFFAOYSA-N 207.277 1.163 0 40 BDAB C[C@H]1CCCC[C@@H]1NC(=O)CNC1CC1 37388777 ATXPKMUYJYYRAP-ONGXEEELSA-N 210.321 1.433 0 40 BDAB O=C(O)[C@@H]1CS[C@@]23CCCC[C@@H]2CC(=O)N13 32629183 XIUGRKJHDQXGDS-FYBVGQRMSA-N 241.312 1.305 0 40 BDAB O=C(C1CCOCC1)N1C[C@@H]2CCC[C@H]2C1 152749923 VWROHMCPPAIGDB-RYUDHWBXSA-N 223.316 1.672 0 40 BDAB C=CC(=O)N1CCN(c2ccccc2OC)CC1 36334243 JVJIJPLKKKHQIO-UHFFFAOYSA-N 246.310 1.530 0 40 BDAB Cc1cccc(Cn2ccnc2CO)c1 34797516 WQJVYNBAZAUGAJ-UHFFFAOYSA-N 202.257 1.732 0 40 BDAB COc1nccnc1-c1ccc(CO)cc1 32547766 JSBZFGPXEGDDOG-UHFFFAOYSA-N 216.240 1.645 0 40 BDAB COc1cccc(NC(=O)C2CCN(C)CC2)c1 74713361 XSRVYRMZICTQPR-UHFFFAOYSA-N 248.326 1.976 0 40 BDAB Cc1sc2ncn3nc(O)nc3c2c1C 71328615 UJNNLJVRJMRLLN-UHFFFAOYSA-N 220.257 1.661 0 40 BDAB c1cc(C2CCN(C3CCOCC3)CC2)ncn1 72348526 HGSYQHRXGQFMQK-UHFFFAOYSA-N 247.342 1.835 0 40 BDAB C[C@@H]1CCn2c(nc3cc(C(N)=O)ccc32)C1 226252475 UEGNCVYRKPIPOR-MRVPVSSYSA-N 229.283 1.718 0 40 BDAB CC(=O)Nc1cccc(O[C@H]2CCNC2)c1 42776280 NQJQUBCRFLWMRI-LBPRGKRZSA-N 220.272 1.386 0 40 BDAB O=C(O)/C=C/NC(=O)Nc1ccccc1F 222695782 OXRIJRFCENSUJW-AATRIKPKSA-N 224.191 1.546 0 40 BDAB NNCCc1cc(C(F)(F)F)ccc1F 84931470 XZZZMEYQRMFJQQ-UHFFFAOYSA-N 222.185 1.850 0 40 BDAB CCn1ncc2c1N[C@H](C)C[C@H]2C(=O)OC 225812824 XWVMRHPWSOGOLT-HTQZYQBOSA-N 223.276 1.364 0 40 BDAB CCc1ccc(CNC(=O)C(=O)NC2CC2)cc1 192675406 MDBNNWAUUSAZHI-UHFFFAOYSA-N 246.310 1.144 0 40 BDAB Cc1noc(-c2cc([C@@H]3CCCNC3)n[nH]2)n1 96516111 CAPLAOROKZWZFM-MRVPVSSYSA-N 233.275 1.235 0 40 BDAB CCN1CCN(C(=O)C2(C)CC2)[C@@H](C)C1 336140483 HXCAWYLZMUXJHM-JTQLQIEISA-N 210.321 1.339 0 40 BDAB O=C(O)c1ccn(-c2ncnc3c2CCCC3)n1 94872752 JYTAJFHYVUMNKK-UHFFFAOYSA-N 244.254 1.239 0 40 BDAB C[C@H](N)CN1CCCC[C@@H]1c1cccnc1 95097558 WKYAMPGIQNSEHE-WCQYABFASA-N 219.332 1.956 0 40 BDAB C[C@H]1CO[C@]2(CCN(C(=O)c3cccnc3)C2)C1 96071994 BDVYFWBLMGBXHA-BXUZGUMPSA-N 246.310 1.723 0 40 BDAB COc1ncc(C(=O)O)cc1C(F)(F)F 95763631 RFXPVNUCYNQFSJ-UHFFFAOYSA-N 221.134 1.807 0 40 BDAB c1ccc(NC[C@H]2CCC[C@]3(CCNC3)O2)nc1 96217149 AOAVDBPSBLKJRZ-TZMCWYRMSA-N 247.342 1.795 0 40 BDAB CCO[C@H](C)C(=O)O[C@@H]1CCC[C@H](OC)C1 97292860 RTQWHOMZHPTGFQ-OUAUKWLOSA-N 230.304 1.912 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@@H](O)c1ccccc1C 96519426 BOHBJAWUXQAOBY-CMPLNLGQSA-N 242.340 1.852 0 40 BDAB COC(=O)C(=O)c1ccc(OC(C)C)cc1 95729541 RPTWLQFMNYVUEL-UHFFFAOYSA-N 222.240 1.830 0 40 BDAB O=C(O)Cc1cc(OC(F)F)ccn1 521396009 CYOJKNALXYQPRP-UHFFFAOYSA-N 203.144 1.310 0 40 BDAB Oc1nc(O)c2cnn(C3CCCCC3)c2n1 253536485 SLRWDWMFCNCTRO-UHFFFAOYSA-N 234.259 1.743 0 40 BDAB CC1(C)SC[C@H]1NC(=O)c1cocn1 283698479 WXHYDYKYMMJYIA-SSDOTTSWSA-N 212.274 1.298 0 40 BDAB CN[C@H]1CCN(c2cc(OC)cc(OC)c2)C1 37240670 IMEMNAWEPMLHLD-JTQLQIEISA-N 236.315 1.502 0 40 BDAB in-vitro CC(C)(C)OC(=O)N(CCN)C1CC1 41056799 VTPMKZZRRCKGMQ-UHFFFAOYSA-N 200.282 1.345 0 40 BDAB in-vitro CC[C@@H](CSC)N(C)C(=O)COC 91147093 LOUJSUKHRRWPPG-QMMMGPOBSA-N 205.323 1.233 0 40 BDAB C[C@H]1CCCN(C(=O)c2cccc(O)c2)[C@H]1CO 97236835 KUVWOKLGSLETIB-GWCFXTLKSA-N 249.310 1.625 0 40 BDAB C/C=C/C(=O)Nc1nnc(C2CC2)s1 6904364 QTVNEEFBPMTMDB-NSCUHMNNSA-N 209.274 1.930 0 40 BDAB Cc1nccc(N2CC(Cn3ccnc3)C2)n1 1889081520 PSAPJYYADZXVQH-UHFFFAOYSA-N 229.287 1.118 0 40 BDAB CN1CCC(COc2ncc(Cl)cn2)CC1 585651450 NCMZSIKIRMYTTN-UHFFFAOYSA-N 241.722 1.851 0 40 BDAB COC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 34152860 BENQIPNJLDAXAT-CMPLNLGQSA-N 247.294 1.769 0 40 BDAB O=C(OCCN1CCCCC1)c1cnsn1 5889144 NQGUZAVCARSOAP-UHFFFAOYSA-N 241.316 1.181 0 40 BDAB Cc1ccccc1CNC(=O)c1cnccn1 12977752 YKNHDYWMSDEAGO-UHFFFAOYSA-N 227.267 1.715 0 40 BDAB c1cncc(-c2nc([C@H]3CCCN3)n[nH]2)c1 19340806 HBACZVIIYAOEKF-SECBINFHSA-N 215.260 1.291 0 40 BDAB CC(=O)Nc1cc(O)c(C(C)=O)cc1C(C)=O 157840 QBXRGAQLGPKTLW-UHFFFAOYSA-N 235.239 1.756 0 40 BDAB C[n+]1ccccc1C1=[N+]([O-])c2ccccc2C1=O 3845023 HBLWZYLLTPADAQ-UHFFFAOYSA-N 239.254 1.339 0 40 BDAB CNC(=O)NCc1ccccc1COC 32796860 XEDGLXBGFGLSDB-UHFFFAOYSA-N 208.261 1.262 0 40 BDAB CC(C)(C)OC(=O)N1CC2(CO)CC1C2 102348692 XHGWUMIYVRWGKU-UHFFFAOYSA-N 213.277 1.378 0 40 BDAB C[C@](O)(CNc1ncc(F)cn1)c1ccco1 269467151 IIPUGLAUJHBRIT-NSHDSACASA-N 237.234 1.528 0 40 BDAB Cn1ccnc(O[C@H]2CCc3ccccc32)c1=O 585651910 IUXYVGOMFRXSEI-LBPRGKRZSA-N 242.278 1.847 0 40 BDAB Cc1ncsc1C(=O)NCc1cccnc1 40529545 AILCRDHBDGWZES-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB Cc1cc(=O)[nH]c(CNC(=O)c2ccccc2)n1 20031597 CJZCJBGDGNEDPL-UHFFFAOYSA-N 243.266 1.008 0 40 BDAB CN1C(=O)/C(=C/c2ccc(O)cc2)OC1=S 179422 SAVKLCXOORPBHT-TWGQIWQCSA-N 235.264 1.507 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO 101765618 JQHBHTHANVXQHT-NAKRPEOUSA-N 241.331 1.918 0 40 BDAB Cc1occc1C(=O)NCCNc1ncccn1 32913202 QZHBTSZXVKGZHW-UHFFFAOYSA-N 246.270 1.220 0 40 BDAB CN(C[C@H]1COc2ccccc2O1)C(=O)C1CC1 32966920 YINXPJYTMXYTOS-NSHDSACASA-N 247.294 1.695 0 40 BDAB CC[C@@H](C)NC(=O)[C@H](C)NC(=O)c1ccco1 22618581 ZPXVWMBCOWXXRL-BDAKNGLRSA-N 238.287 1.313 0 40 BDAB N=c1nc2c(c[nH]1)CCc1cc(F)ccc1-2 1857793545 KRGHFHVWMKTWFP-UHFFFAOYSA-N 215.231 1.794 0 40 BDAB COC(=O)N(CC(=O)O)Cc1ccccc1 34453413 IQJZCCWAXMZSFF-UHFFFAOYSA-N 223.228 1.340 0 40 BDAB OC[C@H](O)CSc1ccc(Cl)cn1 78763822 KTOPYBKPDUIDMW-ZETCQYMHSA-N 219.693 1.180 0 40 BDAB Nc1nc(-c2ccccc2)nc(N)c1C=O 1556519 ZDICACNWCFOORL-UHFFFAOYSA-N 214.228 1.121 0 40 BDAB CCCC[C@H](NC(=O)Cc1ccccc1)C(=O)O 1600606 VBVGARFPXYFGCF-LBPRGKRZSA-N 249.310 1.989 0 40 BDAB CC(=O)O[C@H]1CCC[C@H](OC(C)=O)C1 1688159 PIAZUOCNDRREHF-UWVGGRQHSA-N 200.234 1.424 0 40 BDAB Cc1ccc(Nc2c(N)nc(N)nc2N)cc1C 1694016 APLGNGNKBLAWOZ-UHFFFAOYSA-N 244.302 1.584 0 40 BDAB Nc1cc(OCc2ccccc2)ncn1 1749195 LJFMBBBQPOGBHY-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB NCCc1cccc(Br)n1 44397071 SPZHBKMCZADCIW-UHFFFAOYSA-N 201.067 1.345 0 40 BDAB C[C@](N)(CC(=O)O)c1ccc(F)c(F)c1 57939293 XVPZUFVBBQTLJV-JTQLQIEISA-N 215.199 1.613 0 40 BDAB CONC(=O)c1ccc2c(c1)OCCCO2 58444509 MXSCEGONRAADOD-UHFFFAOYSA-N 223.228 1.139 0 40 BDAB CCN(C(=O)N1CCC(C(=O)O)CC1)C(C)C 36379816 WABWRQLEQOXHNQ-UHFFFAOYSA-N 242.319 1.633 0 40 BDAB COC(=O)[C@H](NC(=O)NC1CC1)c1ccccc1 54457790 JIOJYGYLEZPIHH-LLVKDONJSA-N 248.282 1.362 0 40 BDAB CC[C@H](N)C(=O)N[C@H](C)c1cccs1 36871737 ICBPNXNIIVHBPZ-SFYZADRCSA-N 212.318 1.663 0 40 BDAB in-vitro CC[C@@H](C)[C@@H](N)CN1CCN(CC(C)C)CC1 55083664 VAHUKHUVWIYUCA-KGLIPLIRSA-N 241.423 1.633 0 40 BDAB CNC(=O)[C@]12CC[C@@](C)(C(=O)C1)C2(C)C 100770541 NSPDFRLISGBBCU-RYUDHWBXSA-N 209.289 1.518 0 40 BDAB O=C(c1cc(-c2ccco2)on1)N1CCCO1 97370228 IEHUSVDWFQSFNE-UHFFFAOYSA-N 234.211 1.712 0 40 BDAB O=C(O)CN(C(=O)C[C@@H]1CCCCO1)C1CC1 95031086 BBKVIUGSIYYPKX-JTQLQIEISA-N 241.287 1.021 0 40 BDAB C[C@@H](O)CNC(=O)c1ccc(-c2cnco2)cc1 97513224 NHVJEEOCGCBWAZ-SECBINFHSA-N 246.266 1.452 0 40 BDAB CCCCNC(=O)N(CCOC)CCOC 95351471 VESMKVLPQSXZLO-UHFFFAOYSA-N 232.324 1.091 0 40 BDAB Cc1cc([C@@H]2NC(=O)NC2=O)ccc1Cl 95347876 PLPPQWDZBQZCAM-QMMMGPOBSA-N 224.647 1.529 0 40 BDAB Cc1cc(N(C)Cc2ccco2)n2ncnc2n1 48237214 PTPFRDQXQRPJPM-UHFFFAOYSA-N 243.270 1.662 0 40 BDAB COc1cc(NC(N)=S)cc(OC)c1 26513995 LLICXJNABHUHFA-UHFFFAOYSA-N 212.274 1.359 0 40 BDAB CC(=O)N[C@@H](C)C(=O)Nc1cc(C)cc(C)c1 12887897 RPYGSXZGGKUFES-JTQLQIEISA-N 234.299 1.767 0 40 BDAB Cc1cc(C(=O)NCc2ccccc2F)[nH]n1 48672099 GXEJZUKNMUDTLP-UHFFFAOYSA-N 233.246 1.787 0 40 BDAB O=C(O)Cc1cc(F)cc2c1OCOC2 4219174 SKMRQOAUOJOYIN-UHFFFAOYSA-N 212.176 1.319 0 40 BDAB CNC(=O)NCc1ncc(-c2ccccc2)[nH]1 65622862 MCWGBFLVKIYVTM-UHFFFAOYSA-N 230.271 1.506 0 40 BDAB CCOC[C@H]1CNCc2nn(CC3CC3)cc21 306124128 BGVQNUDJNDDLIO-LLVKDONJSA-N 235.331 1.516 0 40 BDAB CC(C)=CCN1C[C@H](C(N)=O)CC[C@H]1C 69509137 FKJSFZIRCGMALS-GHMZBOCLSA-N 210.321 1.538 0 40 BDAB Cc1ccc(NC(=O)[C@@H]2CSCN2)cc1 19435234 OLBOAJIFZFRTPT-JTQLQIEISA-N 222.313 1.596 0 40 BDAB in-vitro CC1(C)CN(CCS(C)(=O)=O)C1(C)C 89919520 YNYVNVHNQANTES-UHFFFAOYSA-N 219.350 1.151 0 40 BDAB CCn1ccc(CNc2cnn(C)c2)n1 20350828 UTRBXEBVWCVQLW-UHFFFAOYSA-N 205.265 1.249 0 40 BDAB OC1(Cc2cccc(F)c2)CCOCC1 63076839 VFKKIEJJQKDMID-UHFFFAOYSA-N 210.248 1.910 0 40 BDAB Nc1ccc(N2CCSCC2)c(C(=O)O)c1 37930106 HTDMMZILJVIOAE-UHFFFAOYSA-N 238.312 1.520 0 40 BDAB CCn1nc(C(F)(F)F)cc1CNC 72209739 OQMTVEOUKOKJJU-UHFFFAOYSA-N 207.199 1.641 0 40 BDAB COC(=O)C[C@H](C)NCc1ccccn1 35748423 QVNMELJMEQIBIR-VIFPVBQESA-N 208.261 1.123 0 40 BDAB COc1ccc(-c2noc(CC(C)=O)n2)cc1 38478261 MPYBYLNAHMLQON-UHFFFAOYSA-N 232.239 1.877 0 40 BDAB O=C(NCC(F)(F)F)C1CCOCC1 60781633 MJFHUJWIFNNUGE-UHFFFAOYSA-N 211.183 1.092 0 40 BDAB CC(=O)O[C@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1 34770327 KSRJRUTXLAQMEK-UWVGGRQHSA-N 241.287 1.771 0 40 BDAB O=C([C@H]1CCCNC1)N1CCC(F)(F)CC1 259307022 CTTCZYHBRDOVGV-VIFPVBQESA-N 232.274 1.244 0 40 BDAB CCOC(=O)c1cc2c(OC)ccnc2[nH]1 36373267 GGNVDTAGTTUEME-UHFFFAOYSA-N 220.228 1.748 0 40 BDAB COC(=O)C[C@@H]1CC[C@]2(C)OC(=O)C[C@@]12C 217634932 ZJUDFWZZVCJZJC-UWJYBYFXSA-N 226.272 1.671 0 40 BDAB COC(=O)CCNC(=O)/C=C/c1ccc(C)cc1 32988411 QECRDOVAOMCALQ-BQYQJAHWSA-N 247.294 1.688 0 40 BDAB Nc1c(C(=O)O)nnn1C1CCCCC1 137389113 UCTPSAKUFYDNCE-UHFFFAOYSA-N 210.237 1.064 0 40 BDAB CCOc1ccc(C(=O)NC)cc1COC 224681168 OFHRVTUGIPUDON-UHFFFAOYSA-N 223.272 1.591 0 40 BDAB CC1(C)COC(C)(CCC(=O)O)OC1 43502608 ARDINPXQZJZEKW-UHFFFAOYSA-N 202.250 1.640 0 40 BDAB NCCc1cc2cccc3c2n(c1=O)CC3 44398108 JPGVMIQLBQSWMA-UHFFFAOYSA-N 214.268 1.059 0 40 BDAB C[C@@H]1CN(C(=O)NCc2ccco2)CCO1 48455521 QEVYAGBVTIZGKB-SECBINFHSA-N 224.260 1.210 0 40 BDAB Cc1ccnc(NC(=O)c2cccc[n+]2[O-])c1 46085529 YYONQKCTFCBPIQ-UHFFFAOYSA-N 229.239 1.276 0 40 BDAB O=C(O)c1cccc2nnc(C3CC3)n12 84366191 SEWWDHHZZJCLCO-UHFFFAOYSA-N 203.201 1.305 0 40 BDAB COc1ccc(F)c(N2CCNCC2)c1 84476696 CMYIPUCTRFIJOB-UHFFFAOYSA-N 210.252 1.244 0 40 BDAB Cc1nc(C(F)(F)F)ccc1S(N)(=O)=O 95215915 XXKQNYFMOQHZRT-UHFFFAOYSA-N 240.206 1.056 0 40 BDAB CC(C)(C)C(=O)Nc1nnc2n1CCCC2 96003303 OHFANLZEZDDDLB-UHFFFAOYSA-N 222.292 1.599 0 40 BDAB CCNCC1CN(C(=O)OC(C)(C)C)C1 91353045 WVIPEMZYPBLPQC-UHFFFAOYSA-N 214.309 1.463 0 40 BDAB CCN1CCN(C(=O)C2(C)CC2)[C@H](C)C1 336140484 HXCAWYLZMUXJHM-SNVBAGLBSA-N 210.321 1.339 0 40 BDAB Cn1c(-c2ccccc2)nc2c(c1=O)CNCC2 96516475 CUQAOSVRTIPBCS-UHFFFAOYSA-N 241.294 1.093 0 40 BDAB NCCO[C@H]1CCN(c2ccc(F)cc2)C1 96528324 LLVUUXZVPVWYQS-LBPRGKRZSA-N 224.279 1.380 0 40 BDAB CCOC(=O)c1ccnc2ccncc12 242498677 HNELMSPYTOPDKQ-UHFFFAOYSA-N 202.213 1.807 0 40 BDAB CCOCC[C@@H]1CCOC12CCNCC2 253386053 VLFJRDNOTQJHQS-LLVKDONJSA-N 213.321 1.572 0 40 BDAB c1nc(C[C@H]2CCCNC2)cc(-c2cc[nH]n2)n1 257247201 IXXPHEQITNRGJJ-SNVBAGLBSA-N 243.314 1.409 0 40 BDAB Cc1cncc([C@H](C)O[C@@H]2CCNC2)c1 252487778 IBNMJHOPSUSNPQ-CMPLNLGQSA-N 206.289 1.830 0 40 BDAB Cn1ccc(C(=O)NC2CC(F)(F)C2)c1 277042701 PIWNZDCISYNSKJ-UHFFFAOYSA-N 214.215 1.553 0 40 BDAB C[C@]1(O)CCN(CC2CCSCC2)C1 638155064 VJUUVBPXCREELL-NSHDSACASA-N 215.362 1.586 0 40 BDAB Cc1nccc(N2C[C@H]3C[C@H]2CS3)n1 575606326 GCSZQKMSNPUZHO-DTWKUNHWSA-N 207.302 1.479 0 40 BDAB CCCCCOCc1nn(C)cc1C(=O)OC 575441573 VZPYUEGZZHCLQC-UHFFFAOYSA-N 240.303 1.914 0 40 BDAB CC(C)n1ccnc1CN1CCCNCC1 68587387 GWUOYWNYDCVREZ-UHFFFAOYSA-N 222.336 1.259 0 40 BDAB in-vitro CN1C[C@H](Cc2noc(C(C)(C)F)n2)CC1=O 897130497 XLSSNGIEUZILIF-SSDOTTSWSA-N 241.266 1.295 0 40 BDAB O=C(O)C[C@@H]1CCc2ccccc2C1=O 37631766 DRYXTNBSASTONM-VIFPVBQESA-N 204.225 1.906 0 40 BDAB COc1cc(C(=O)O)c(Cl)c(C(=O)O)c1 1535642714 YNCCOFAPFNTMOI-UHFFFAOYSA-N 230.603 1.745 0 40 BDAB CCNC(=O)c1cnn(-c2ccccc2F)c1 58663494 XVBNBASBPSLIDS-UHFFFAOYSA-N 233.246 1.761 0 40 BDAB CCc1ncnc(SCCC(=O)OC)c1F 95981489 UFLKKTJUXPAEGO-UHFFFAOYSA-N 244.291 1.833 0 40 BDAB CCSCCOc1cc(C)n(C)n1 97046852 RUHNTGYYKYWMBE-UHFFFAOYSA-N 200.307 1.860 0 40 BDAB [O-][n+]1onc2cc(Br)ccc21 375283 LKJOMMKOOXECGA-UHFFFAOYSA-N 215.006 1.224 0 40 BDAB N[C@]12C[C@H]1CN(CCc1ccccc1)C2 96082178 NKGDBPKVSONMNG-STQMWFEESA-N 202.301 1.262 0 40 BDAB CCC(=O)Nc1nc(C)c(C(=O)O)s1 5000248 CTHFDJZDFNISOV-UHFFFAOYSA-N 214.246 1.498 0 40 BDAB COc1ccc2sc(C(=O)O)nc2n1 215037626 OZGJUZCLLSFCGH-UHFFFAOYSA-N 210.214 1.398 0 40 BDAB CC(C)[C@H](NC1CSC1)C(C)(C)O 308134071 CZRVCDKGJQCCBW-VIFPVBQESA-N 203.351 1.487 0 40 BDAB COC(=O)[C@@H](C(C)C)N1C[C@H](C)O[C@H](C)C1 22123361 MEEXDXMBRIFSPR-OUAUKWLOSA-N 229.320 1.293 0 40 BDAB O=C(Nc1nncs1)c1ccc(Cl)nc1 19813823 DYDNPFIPJBKLFI-UHFFFAOYSA-N 240.675 1.839 0 40 BDAB CC(C)=CC(=O)N1CC[C@H](Oc2cnccn2)C1 225794862 BFTZNFPJSOSROE-NSHDSACASA-N 247.298 1.423 0 40 BDAB Fc1cccnc1OCC1CCNCC1 54701242 TVWBUYKCKZVAKP-UHFFFAOYSA-N 210.252 1.599 0 40 BDAB OCc1cn(-c2cccc(F)c2F)nn1 52221102 ACFGVBALMTYQSU-UHFFFAOYSA-N 211.171 1.038 0 40 BDAB Cc1ccccc1[C@@H](C)NS(=O)(=O)N(C)C 27951504 VZKPGHSEEWXCPJ-SNVBAGLBSA-N 242.344 1.452 0 40 BDAB C1CCC(CN2CCO[C@]3(CCCNC3)C2)C1 96049035 ZUAYPYNRKUPFHA-AWEZNQCLSA-N 238.375 1.631 0 40 BDAB CCOC(=O)/C=C(/OCC)C(=O)OCC 4410596 LAXJAKSCEPOBCW-BQYQJAHWSA-N 216.233 1.033 0 40 BDAB CCCn1c(=O)c2sccc2n(CC)c1=O 1565519287 KDZYHLHEHOOVLR-UHFFFAOYSA-N 238.312 1.655 0 40 BDAB CCCCCCNC(=O)C(=O)NCCC(C)C 3666355 JFCGOJIYXDLIGK-UHFFFAOYSA-N 242.363 1.845 0 40 BDAB COc1cccc(-c2cc(CO)no2)c1 26421003 LAVUQMHQMVQVBB-UHFFFAOYSA-N 205.213 1.843 0 40 BDAB C/C=C/C=C/C(=O)NCc1ccnc(N(C)C)c1 40087654 LXSISIDRAORERR-YTXTXJHMSA-N 245.326 1.896 0 40 BDAB CC[C@H](C)NC(=O)c1ccc(-n2ccnc2)nc1 40493423 JYJNBWPINSJMLA-JTQLQIEISA-N 244.298 1.796 0 40 BDAB COCCOCC(=O)Nc1cccc(F)c1 40479819 DGGIZNHJWLTAAM-UHFFFAOYSA-N 227.235 1.427 0 40 BDAB CSCCC(=O)NCc1cccnc1 40457644 WTNRTHQRVCJYDF-UHFFFAOYSA-N 210.302 1.451 0 40 BDAB Nc1nc(Nc2cccc(O)c2)c2nc[nH]c2n1 32124485 FFNYAHHFNQZRGG-UHFFFAOYSA-N 242.242 1.384 0 40 BDAB biogenic O[C@H](Cc1ccc(F)cc1)[C@@H]1CCCNC1 41242403 QEMFQKAVIRRLIK-DGCLKSJQSA-N 223.291 1.729 0 40 BDAB CCCC[C@@H](N)C(=O)N[C@H](C)c1cccnc1 37619447 XMVAHBOQEJEPLZ-ZYHUDNBSSA-N 235.331 1.776 0 40 BDAB in-vitro Cn1nc(Br)c2c(Cl)ncnc21 47844207 FVGVGUBKQFIPMD-UHFFFAOYSA-N 247.483 1.779 0 40 BDAB in-vitro O=C(OCCOCCO)C1CCCCC1 1696859 IBDLWKKCNXTUCC-UHFFFAOYSA-N 216.277 1.119 0 40 BDAB CN(C)C(=O)Nc1cccc2nsnc12 1737170 BYNKMFFVVWFFLA-UHFFFAOYSA-N 222.273 1.785 0 40 BDAB CCOC(=O)[C@@H](C)[C@H](O)c1ccc(OC)cc1 1757019 OSVOHKIUFXQNNP-CABZTGNLSA-N 238.283 1.928 0 40 BDAB Cc1ccccc1C(=O)NCC(=O)N1CCCC1 12552874 IIPBHEYNCAVIIL-UHFFFAOYSA-N 246.310 1.347 0 40 BDAB COC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1OC 4203337 IMGPTJPNIMPQCR-QWHCGFSZSA-N 249.310 1.306 0 40 BDAB Cc1c(C=O)ccc(N2CCOCC2)c1C 4245471 JBSQFBICWRRVAF-UHFFFAOYSA-N 219.284 1.953 0 40 BDAB O=C(O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)C21CCCC1 4565672 CEEWFKXHCKFINM-YNFQOJQRSA-N 236.267 1.764 0 40 BDAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C(O)O 4826670 BWZMJRSMHQDFIT-LPEHRKFASA-N 230.304 1.301 0 40 BDAB COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1OC 6004231 IMGPTJPNIMPQCR-CHWSQXEVSA-N 249.310 1.306 0 40 BDAB CC(C)(C)OC(=O)N1C(=O)[C@@H]2CCC[C@@H]21 1654878 WBSVYTMBRVVEOO-SFYZADRCSA-N 211.261 1.932 0 40 BDAB Cc1ccc(-n2cnc3c(=O)[nH]cnc32)cc1 8626698 AOODIEZUFJBSAB-UHFFFAOYSA-N 226.239 1.417 0 40 BDAB COc1ccccc1-c1cnc2ncnn2c1N 8730798 HDIYESHLKCREKU-UHFFFAOYSA-N 241.254 1.382 0 40 BDAB ClC1(Cl)C[C@@H]1CNC1=NCCCCN1 521396932 ISIWNJUSRDQCJS-SSDOTTSWSA-N 236.146 1.509 0 40 BDAB COc1ccc(OCCCNCCO)cc1 23634322 ARDWWAGJAQGTKP-UHFFFAOYSA-N 225.288 1.046 0 40 BDAB C[C@@H](NS(C)(=O)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 101988774 GBSFKWZWTAYJEA-KYXWUPHJSA-N 217.334 1.360 0 40 BDAB CO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccnc1)CCO2 107720053 NFJPSYUONQULNL-MCIONIFRSA-N 248.326 1.460 0 40 BDAB CS(=O)(=O)C[C@@H](N)c1cccc(Cl)c1 52788840 VXBIZPJDFHOUJU-SECBINFHSA-N 233.720 1.384 0 40 BDAB Cc1nccc(N2CCC(CCC(=O)O)CC2)n1 54935343 PCSDHCYOPVUKLU-UHFFFAOYSA-N 249.314 1.866 0 40 BDAB O=C(O)CCCCC(=O)NC[C@H]1CCCOC1 38043534 GEFHVOUMKPCBBE-SNVBAGLBSA-N 243.303 1.174 0 40 BDAB Cc1n[nH]c(C)c1CNCC[C@@H]1CCCO1 38096159 ILPFWQCDPNQJSJ-NSHDSACASA-N 223.320 1.685 0 40 BDAB NC(=O)CN1CCCc2ccc(F)cc21 48575159 RUONGKKGEPNCPD-UHFFFAOYSA-N 208.236 1.064 0 40 BDAB Cc1ccsc1C(=O)N1CCCS1(=O)=O 48762726 XMLWDWPGWMMQFE-UHFFFAOYSA-N 245.325 1.232 0 40 BDAB O=C(O)CC(COc1ccccc1)CC(=O)O 4181822 KOHHJAFGFNVRLP-UHFFFAOYSA-N 238.239 1.631 0 40 BDAB COc1cc(C(C)=O)ccc1S(C)(=O)=O 39947663 XVNJSSYPLKKJPE-UHFFFAOYSA-N 228.269 1.301 0 40 BDAB in-vitro CSc1ncc(C(=O)NC(C)(C)C)cn1 408535075 XQNQIMMWSNOKBS-UHFFFAOYSA-N 225.317 1.727 0 40 BDAB Cn1ccc(NC(=O)c2cccc(F)c2F)n1 27915602 GPIRMMRVMFMNGY-UHFFFAOYSA-N 237.209 1.951 0 40 BDAB CCNC(=O)Cn1c(C)nc2ccccc21 7454353 ZLPQTLWMHRTIAT-UHFFFAOYSA-N 217.272 1.481 0 40 BDAB O=C(NC1CC1)[C@@H]1Cc2ccccc2O1 7953061 INJJPMVTXQLBKF-NSHDSACASA-N 203.241 1.269 0 40 BDAB CC(=O)Cn1cc(C(F)(F)F)ccc1=O 69198909 LRWDLCILKPDSMB-UHFFFAOYSA-N 219.162 1.456 0 40 BDAB in-vitro CCC(C)(C)NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 8273992 JNMVDLZWHYZKTI-SNVBAGLBSA-N 240.347 1.548 0 40 BDAB CCC(=O)Nc1ccc(N[C@H]2CCOC2=O)cc1 71902506 DIRFZEBTPWQNMD-NSHDSACASA-N 248.282 1.763 0 40 BDAB Nc1cnc(Br)cc1C=O 82382373 GMVNVPABAXNXMK-UHFFFAOYSA-N 201.023 1.239 0 40 BDAB in-vitro O=C(c1cccnc1)N1C[C@H]2CCC[C@H]2C1 82346790 CQIGKSHDHOSVEB-TXEJJXNPSA-N 216.284 1.954 0 40 BDAB COCC(=O)Nc1cccc(C(=O)OC)c1C 23054446 KBNBDCNGFSEFRN-UHFFFAOYSA-N 237.255 1.367 0 40 BDAB C[C@H](N)[C@@H](c1ccccc1)N1CCOCC1 19362063 KPUFYSBGJJQBJI-AAEUAGOBSA-N 220.316 1.407 0 40 BDAB O=C(c1ccco1)N1CCC[C@H](n2cncn2)C1 72272222 DANZZWMPIKQQMR-JTQLQIEISA-N 246.270 1.348 0 40 BDAB C[C@H](NCCCc1cnn(C)c1)[C@H]1CCCO1 97108769 OVBDUJMULIVHQI-WCQYABFASA-N 237.347 1.510 0 40 BDAB C[S@](=O)CCNCc1cccc(Cl)c1 89493112 FQYPCWYTHXUQIZ-CQSZACIVSA-N 231.748 1.808 0 40 BDAB CCCCn1ccc(-c2nnc(N)s2)n1 408717652 MPQFBXHQZZMGQC-UHFFFAOYSA-N 223.305 1.784 0 40 BDAB CCC[C@@H]1SCCN1CCC(N)=O 33901640 GSPYFGAIWDRMBG-VIFPVBQESA-N 202.323 1.037 0 40 BDAB CC1(C)C[C@@H]1C(=O)N[C@]12C[C@H]1COC2(C)C 529793512 ONBKARDEIGFKAI-IGJMFERPSA-N 223.316 1.716 0 40 BDAB NC(=O)CCc1cccc2cnccc12 72206984 GZWYFUVFFXLNMU-UHFFFAOYSA-N 200.241 1.653 0 40 BDAB Cc1nc([C@@H]2CCCN(C)C2)cc(N(C)C)n1 72359936 XAEUGDBPJNTPAQ-LLVKDONJSA-N 234.347 1.660 0 40 BDAB COc1ccc(OC)c(-n2cnc(CO)c2)c1 217749230 IQNQOVYZEHFNNJ-UHFFFAOYSA-N 234.255 1.382 0 40 BDAB CC[C@H](N)c1cnc(N2CCOCC2)c(C)c1 72222515 OCOUNQWJNPHSON-LBPRGKRZSA-N 235.331 1.636 0 40 BDAB Nc1cc(=O)[nH]c(C(Cl)(Cl)Cl)n1 39399725 WLOBBGVMVVXJCF-UHFFFAOYSA-N 228.466 1.179 0 40 BDAB CC1(C)OC(=O)c2c(cc(Cl)oc2=O)O1 34570186 QGSNHQFPXZACHN-UHFFFAOYSA-N 230.603 1.579 0 40 BDAB biogenic CCN(CC)CCNCc1cn(C)nc1C 125923395 FDXPNVDSKVGOJB-UHFFFAOYSA-N 224.352 1.160 0 40 BDAB O[C@@H](Cn1ccnc1)c1ccc(F)cc1F 38221528 ZMHRJMPHFXEYDX-NSHDSACASA-N 224.210 1.895 0 40 BDAB O=C(NCC[C@@H](O)c1ccco1)C1CC1 77110522 SOHRCTPWNFSGRA-SECBINFHSA-N 209.245 1.229 0 40 BDAB Cc1ccc2[nH]cc(CCC(N)=O)c2c1 72797061 KHBAYLIMFOYFNJ-UHFFFAOYSA-N 202.257 1.894 0 40 BDAB CN1CCC(c2cnc(N3CCCC3)cn2)CC1 72386408 YJCSLIZIJHKNTQ-UHFFFAOYSA-N 246.358 1.886 0 40 BDAB O=C(O)CC(=O)NC(=O)c1ccc(Cl)cc1 82306881 FNICJRSWDBYJSY-UHFFFAOYSA-N 241.630 1.071 0 40 BDAB CN1C[C@@H]2CCN(Cc3ccccc3)[C@@H]2C1 139185190 BHOQHYOAFUMULA-UONOGXRCSA-N 216.328 1.823 0 40 BDAB CCc1cccc(NC(=O)Cn2cncn2)c1 48353481 XDRZTGJSYNGTFC-UHFFFAOYSA-N 230.271 1.479 0 40 BDAB COC[C@H](C)CN(C)c1nc(C)cnc1C 195563893 APJKNYALBVGOCT-SECBINFHSA-N 223.320 1.812 0 40 BDAB CCOC(=O)[C@@H](C)n1ccc(C(F)F)n1 238855898 TZJIPZBARKVEKD-ZCFIWIBFSA-N 218.203 1.945 0 40 BDAB CCc1nc(CSc2ncc[nH]2)no1 96430212 LHOMCVQFDSZXMV-UHFFFAOYSA-N 210.262 1.647 0 40 BDAB CCS(=O)(=O)[C@@H](C)[C@H](N)c1ccc(N)cc1 96524823 KWKNNVLPBMNHNZ-KWQFWETISA-N 242.344 1.092 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1CO)C1=CCCC1 95443398 KPDCJACZHZCKHD-VXGBXAGGSA-N 223.316 1.764 0 40 BDAB CNC(=O)COc1cccc(OCC2CC2)c1 95453580 JSNYTRPMZAWULT-UHFFFAOYSA-N 235.283 1.600 0 40 BDAB CC(=O)Cc1nc2c(C)cccc2c(=O)o1 140323559 IVSDQSKVLCQYHC-UHFFFAOYSA-N 217.224 1.628 0 40 BDAB CCCOc1n[nH]c(C(=O)O)c1Br 96509301 MBTBPKTXTNFNDV-UHFFFAOYSA-N 249.064 1.659 0 40 BDAB Cc1noc(C)c1[C@@H](C)C(=O)Nc1cnccn1 97379913 CSYHSSAZICBWKL-SSDOTTSWSA-N 246.270 1.824 0 40 BDAB CS(=O)(=O)c1ccc2nc(Cl)cnc2c1 95097344 WBDKOFOSTIEJER-UHFFFAOYSA-N 242.687 1.687 0 40 BDAB N[C@H]1CCc2c1cnn2CC(F)(F)F 95098080 WAWYHVODEFZHEW-LURJTMIESA-N 205.183 1.391 0 40 BDAB CN1CC2(C1)OCC[C@@H]2COCc1cccnc1 248023409 KEGXYJVWVFRZFZ-CYBMUJFWSA-N 248.326 1.319 0 40 BDAB COCC(=O)Nc1ccc2c(c1)CCCC(=O)N2 252502847 UVJUKCOYOHWESG-UHFFFAOYSA-N 248.282 1.546 0 40 BDAB Cc1nn(C)cc1CNc1cc(C2CC2)nn1C 256053110 QBQDMUCNMGGKNL-UHFFFAOYSA-N 245.330 1.952 0 40 BDAB COc1nn(C)cc1NCc1ccnn1C(C)C 256054288 VSXWQBFIBCDEDU-UHFFFAOYSA-N 249.318 1.818 0 40 BDAB CN1CCC[C@H]1c1cnc(-c2ccnn2C)cn1 257240668 HUOYWDDKHXRFLB-LBPRGKRZSA-N 243.314 1.644 0 40 BDAB Cc1cc(CNC(=O)C(C)C)nc(N(C)C)n1 96121304 MQNKIOXHKDMZJW-UHFFFAOYSA-N 236.319 1.123 0 40 BDAB N[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 710040542 DQAVFCORLPTNAU-GHMZBOCLSA-N 220.272 1.403 0 40 BDAB COC(=O)C[C@H]1COc2ccc(F)cc21 585656353 IIBBHOPHFBAFNW-ZETCQYMHSA-N 210.204 1.865 0 40 BDAB COc1ccc2cnccc2c1C(=O)O 82769939 SIVXEEQLEQXOSU-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CC(C)(C)CN1CSC[C@H]1C(=O)O 40449120 KHXAGJRPHYTRMT-ZETCQYMHSA-N 203.307 1.492 0 40 BDAB CC(C)(O)CN1CCN(Cc2ccccc2)CC1 32104123 HLZFDSROCPPXCA-UHFFFAOYSA-N 248.370 1.575 0 40 BDAB Nc1cnn(CCF)c1C(=O)N1CCCCC1 685936222 KXFHXKXKAIQFFM-UHFFFAOYSA-N 240.282 1.061 0 40 BDAB C[C@H](NC(=O)C1(C(=O)O)CC1)c1nccs1 70734441 RYKBDGSCTUCMRO-LURJTMIESA-N 240.284 1.185 0 40 BDAB CCOC(=O)c1nc(C)c2ccccn12 169805398 SUHOVYWZGRABBA-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB Cc1cc(C)cc(-n2ccn(C)c(=O)c2=O)c1 1888875603 OXCYKYUXOCZXSG-UHFFFAOYSA-N 230.267 1.153 0 40 BDAB COC(=O)C12C3C4C1C1C2C3C41c1ccccc1 22115265 JVRQHWFNIIZXIY-UHFFFAOYSA-N 238.286 1.849 0 40 BDAB Cn1cc([C@H]2CCCN2CCC(=O)O)cn1 12398674 OWIGIJFACOURFY-SNVBAGLBSA-N 223.276 1.032 0 40 BDAB Cc1nnc(-c2ccc(C(=O)O)c(N)c2)o1 14988512 CAVNAUBJIPAZTL-UHFFFAOYSA-N 219.200 1.325 0 40 BDAB FC(F)(F)c1ccnc(N2CCOCC2)c1 16159623 XLOSYRMUYALROC-UHFFFAOYSA-N 232.205 1.937 0 40 BDAB O=C(O)C[C@@H]1NCCc2c1[nH]c1ccccc21 4090605 HXQKLHIUZHXJAD-NSHDSACASA-N 230.267 1.829 0 40 BDAB biogenic CCCS(=O)(=O)NC[C@H](O)c1ccccc1 35611551 JCZVCTKDTWIMKY-NSHDSACASA-N 243.328 1.049 0 40 BDAB COc1ccc2c(c1)C(=O)C[C@]1(CCNC1)O2 36141059 JVEYMIOXPRHDCX-ZDUSSCGKSA-N 233.267 1.393 0 40 BDAB O=C(NC[C@H](O)c1ccccc1)NC1CCCC1 36390598 ZPSJECRBQLFLHJ-ZDUSSCGKSA-N 248.326 1.962 0 40 BDAB Fc1cncnc1NCC1CCOCC1 1775995798 JIHJNURMIYRNRV-UHFFFAOYSA-N 211.240 1.454 0 40 BDAB CCC[C@H](C)NC(=O)C1CCN(C(C)=O)CC1 13017874 NITOBBHAZLCTMP-JTQLQIEISA-N 240.347 1.550 0 40 BDAB COC[C@@](C)(CNC(=O)C1CCCCC1)OC 575612091 KCTUVRWNEUOOMI-CYBMUJFWSA-N 243.347 1.734 0 40 BDAB Cc1cc(CN(C)C(=O)c2cccnc2)no1 40514117 HXYOPKYWPPSHDS-UHFFFAOYSA-N 231.255 1.650 0 40 BDAB O=C(O)C[C@@H]1Sc2nc3ccccc3n2C1=O 120370 GVPRGOHUMITGHS-QMMMGPOBSA-N 248.263 1.626 0 40 BDAB Cc1cc(C)cc(OCC(=O)N2CCNCC2)c1 19503022 QZOQMJRMJRUKBW-UHFFFAOYSA-N 248.326 1.114 0 40 BDAB in-vitro CCOC(=O)N[C@H](C)C[C@@H](C)NC(=O)OCC 1866041 MPKAIMGAVNWTAN-RKDXNWHRSA-N 246.307 1.646 0 40 BDAB O=C(NCc1nccs1)NC[C@H]1CCCO1 79793095 XMYQBZALIBLSTB-MRVPVSSYSA-N 241.316 1.121 0 40 BDAB CC1(C)C[C@H](NC(=O)c2ccccc2)C(=O)O1 2001557 YYYXENLJYDGFER-JTQLQIEISA-N 233.267 1.511 0 40 BDAB N=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1 3899282 FKVUVFPEYOPXND-FPYGCLRLSA-N 236.252 1.236 0 40 BDAB CC(C)CN(CC(=O)O)C(=O)c1ccccc1 57525226 XTKXFCOKOQPKHF-UHFFFAOYSA-N 235.283 1.869 0 40 BDAB O=C(Nc1cccc(-c2noc(O)n2)c1)C1CC1 57753478 BZQHTXCAHNGBCT-UHFFFAOYSA-N 245.238 1.791 0 40 BDAB COC(=O)[C@@H]1CNC[C@H]1c1cccc(Cl)c1 8699266 ZACOZGRAXFFGLR-WDEREUQCSA-N 239.702 1.816 0 40 BDAB COCCN(Cc1ccc(C)o1)C[C@@H](C)O 35717705 BRKNLAUKOYPSFT-SNVBAGLBSA-N 227.304 1.417 0 40 BDAB CC(C)CCC(=O)N1CCC[C@@H](C(N)=O)C1 48088401 VQANXZBSFXQGKG-SNVBAGLBSA-N 226.320 1.147 0 40 BDAB CN(C)C(=O)C[C@H](CC(=O)O)c1ccccc1 57525388 GOEJYMPYKICRQX-LLVKDONJSA-N 235.283 1.723 0 40 BDAB CC[C@@H](Oc1cccc(OC)c1)C(=O)O 2581491 HIZFZJGUWJWWBZ-SNVBAGLBSA-N 210.229 1.937 0 40 BDAB COc1cccc(N2CC[C@@H](C(=O)O)C2=O)c1 11890977 UAQMHMKPYXUWLH-SNVBAGLBSA-N 235.239 1.133 0 40 BDAB in-vitro CC(C)CCC[C@H](C)NC(=S)NN 2641081 KAEZRJFLBCHKLZ-QMMMGPOBSA-N 203.355 1.539 0 40 BDAB O=C(NC1CCCCCC1)[C@H]1CCCCN1 37117173 RDIGAWBYEMTQAV-GFCCVEGCSA-N 224.348 1.968 0 40 BDAB C[C@@H]1C[C@H](Sc2cnccn2)C(=O)O1 76092873 ODFMVYRXBFKXCA-RQJHMYQMSA-N 210.258 1.273 0 40 BDAB COc1ncccc1NC(=O)CC(F)(F)F 49058097 OSDKBQUOTYNNOK-UHFFFAOYSA-N 234.177 1.981 0 40 BDAB COc1ccc(NC(=O)Nn2cnnc2)cc1 4017668 QPQURSSZEBUBGP-UHFFFAOYSA-N 233.231 1.062 0 40 BDAB CC(=O)N1[C@@H](C(=O)O)CS[C@@H]1c1ccco1 4218846 TUMPYVWHXLSDJY-VXNVDRBHSA-N 241.268 1.327 0 40 BDAB in-vitro O=C1c2cc(F)ccc2CN1[C@H]1CCCNC1 98213940 MHCSBVSQWPBNMT-NSHDSACASA-N 234.274 1.534 0 40 BDAB O=C(O)c1ccccc1N1CCC(O)CC1 4414631 BYCBWWPCCSRFBZ-UHFFFAOYSA-N 221.256 1.346 0 40 BDAB Cc1noc(C)c1C(=O)NCCc1ccco1 9579309 UCZMXDIZXSYNGO-UHFFFAOYSA-N 234.255 1.857 0 40 BDAB Cc1cnc2c(c1)N(C(=O)[C@H]1CCCO1)CCO2 95976811 TYRWGPFXJFTSND-LLVKDONJSA-N 248.282 1.294 0 40 BDAB CC(C)Cn1c(=O)[nH]c2ccccc2c1=O 15829133 FCVPZRCDSWUXGJ-UHFFFAOYSA-N 218.256 1.346 0 40 BDAB CC(C)(C)c1n[nH]cc1CNCCn1cccn1 69927074 YWCFKEOLRAGGGT-UHFFFAOYSA-N 247.346 1.694 0 40 BDAB c1ccc(-c2nc([C@@H]3COCCN3)no2)cc1 95468200 RLYDOGRYZYMWTD-JTQLQIEISA-N 231.255 1.398 0 40 BDAB in-vitro NC[C@@]1(CO)C[C@@H]1c1ccc(F)cc1F 62713697 ABOJKCPQWAENOQ-MWLCHTKSSA-N 213.227 1.390 0 40 BDAB Cc1cc(O)cc2c(=O)oc(C[C@H](C)O)cc12 31158469 QTIXOFRUBMRMTF-QMMMGPOBSA-N 234.251 1.730 0 40 BDAB biogenic,in-vitro C[C@@H]1C[C@@H]2C=CC=C[C@H]2N1Cc1cc(N)nn1C 408716628 OZGNYYJORXTVMQ-NTZNESFSSA-N 244.342 1.707 0 40 BDAB CCCn1nnc(NCc2ccc(F)cc2)n1 32617112 GLMNKTPAVOPBNZ-UHFFFAOYSA-N 235.266 1.834 0 40 BDAB CC(C)C[C@@H]1C(=O)NCCN1Cc1cc[nH]c1 188912067 JYFHFZRQQZRFNH-GFCCVEGCSA-N 235.331 1.361 0 40 BDAB CNC(=S)Nc1ccc(Cl)cc1C(=O)O 216931126 HOMNBJTZWOSKBP-UHFFFAOYSA-N 244.703 1.954 0 40 BDAB NC(=S)NNc1ccc(Br)cc1 71560326 XIPBRPCNUCVSMO-UHFFFAOYSA-N 246.133 1.609 0 40 BDAB O=C1C=C(c2ccc(Cl)cc2)C(=O)N1 34078645 IJMBFOPCPHVSRS-UHFFFAOYSA-N 207.616 1.380 0 40 BDAB CCN1CCN(c2ccc(CNC)c(C)n2)CC1 72224685 PCDDLSINADPHQT-UHFFFAOYSA-N 248.374 1.251 0 40 BDAB CCCN1C(=O)CC[C@@H]1CCC(=O)OC 218286604 SRVCKUOUCOFJQN-SECBINFHSA-N 213.277 1.341 0 40 BDAB C/C(=C\C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1 74319301 XFYXPFXJTYMTCS-VOTSOKGWSA-N 249.222 1.354 0 40 BDAB COC(=O)c1cc(C=O)ccc1N1CCOCC1 71788938 JQZSZGDEKQTPEM-UHFFFAOYSA-N 249.266 1.122 0 40 BDAB Cc1cc(Br)c2c(N)n[nH]c2n1 82359432 FTZFGGNALZWOQP-UHFFFAOYSA-N 227.065 1.611 0 40 BDAB COc1cccc(C[C@H](C(=O)O)N(C)C)c1 41242029 HYIIXQTYXKDGPS-LLVKDONJSA-N 223.272 1.253 0 40 BDAB Cc1ccc(C)c(NC(=O)c2cc(N)n[nH]2)c1 80634537 RLCVAZXCGVIGDT-UHFFFAOYSA-N 230.271 1.861 0 40 BDAB Nc1nc(NCc2ccc(F)cc2)n[nH]1 84923886 DWMZEXJSDVKUNM-UHFFFAOYSA-N 207.212 1.138 0 40 BDAB COC(=O)c1ccc2c(c1)N(C)CCO2 40566580 WKTVFSQCCDLERH-UHFFFAOYSA-N 207.229 1.302 0 40 BDAB C[C@]1(C(=O)NC2CC2)Oc2ccccc2NC1=O 40776023 OEQDICRBGXIIII-CYBMUJFWSA-N 246.266 1.055 0 40 BDAB CN(C(=O)c1c(N)cnn1C)C1CCCCC1 87871539 ZTSJYGUTTHEIBY-UHFFFAOYSA-N 236.319 1.407 0 40 BDAB Cc1ccc2c(c1)[C@H](CC(=O)O)C(=O)N2C 40488481 YTYCMIIRIQQBRM-VIFPVBQESA-N 219.240 1.530 0 40 BDAB COc1ccsc1C(=O)N1CC[C@H](CO)C1 88028792 RFARKUUTNZRINJ-QMMMGPOBSA-N 241.312 1.211 0 40 BDAB C[C@H](C(=O)O)N1CCC[C@@H](C(F)(F)F)C1 225521180 QOLAARIVAIWDPF-RNFRBKRXSA-N 225.210 1.734 0 40 BDAB CC[C@H](C)N(CC(=O)OC)Cc1nccn1C 225606041 OHFQUIMHZVHGNE-JTQLQIEISA-N 239.319 1.194 0 40 BDAB COC(=O)[C@H]1CC[C@H]2C[C@H]3CCCN2[C@@H]13 252508106 XCZNCHLNGSTIBT-VPOLOUISSA-N 209.289 1.422 0 40 BDAB CC(C)OC1CN(C(=O)[C@@H]2CC23CC3)C1 636322429 RBNJVRBLBKTVJK-JTQLQIEISA-N 209.289 1.422 0 40 BDAB Cc1nnc(OC[C@H]2CCCCN2C)s1 585651905 ITCIPMYKHZAMDK-SECBINFHSA-N 227.333 1.710 0 40 BDAB O=C([C@@H]1CCOC1)N1CCc2ccccc21 69313335 LLTGFSUWMZOWBF-LLVKDONJSA-N 217.268 1.612 0 40 BDAB CCN1CCNC[C@@H]1c1ccc(OC)cc1 71522535 ZFVANCAVKJUKNO-CYBMUJFWSA-N 220.316 1.661 0 40 BDAB O=C(C1CC1)N1CCOc2ccc(F)cc21 62570813 LBGCGBOUKNNQAP-UHFFFAOYSA-N 221.231 1.961 0 40 BDAB O=C(O)c1ccc(NC(=O)[C@@H]2CCOC2)cc1 40929005 DKAXRVRNBHZCHT-SECBINFHSA-N 235.239 1.360 0 40 BDAB COC(=O)c1cnccc1N1CC(C)(OC)C1 585142302 SJTMWSREUPBKCU-UHFFFAOYSA-N 236.271 1.093 0 40 BDAB Cc1cccc(CNC[C@@H]2CN(C)CCO2)c1 105472283 PBZCXQCJXOYEJV-CQSZACIVSA-N 234.343 1.415 0 40 BDAB Cc1ccoc1CN[C@H](C)Cn1cncn1 89701975 FURSTOJDNDFBHX-SNVBAGLBSA-N 220.276 1.358 0 40 BDAB O=c1ccncn1Cc1csc(C2CC2)n1 95442183 FJQPHANGOJHXPP-UHFFFAOYSA-N 233.296 1.626 0 40 BDAB Cc1noc(C)c1C(=O)N1CCc2[nH]ncc2C1 95956381 FIICQSODHKECLD-UHFFFAOYSA-N 246.270 1.213 0 40 BDAB CCCNC(=O)c1cn(C2CCCC2)nc1N 1548919253 LVZZPVALGGANPN-UHFFFAOYSA-N 236.319 1.720 0 40 BDAB Cc1cnc(C(=O)N2CCOCC2)c(F)c1 1889098157 HXHRVCIZECBQMC-UHFFFAOYSA-N 224.235 1.002 0 40 BDAB O=C(NCCCO)c1cc(Cl)ccc1O 1689026 ZLTAZLVRBUEHDS-UHFFFAOYSA-N 229.663 1.158 0 40 BDAB COc1cccc(CNC(=O)CC(C)=O)c1 6262279 DADVCFASQFLRCW-UHFFFAOYSA-N 221.256 1.291 0 40 BDAB C[C@@H]1CCCC[C@@H]1NC(=O)CSCCO 8222022 IKEYATDRZLXRDW-ZJUUUORDSA-N 231.361 1.407 0 40 BDAB Cc1cc(OC(F)F)c(CN)c(O)n1 575441314 CBQXQBGIXJJIOB-UHFFFAOYSA-N 204.176 1.156 0 40 BDAB Nc1ccc(NS(=O)(=O)c2ccccc2)nc1 5009013 XVZJYMOMPZBMNM-UHFFFAOYSA-N 249.295 1.465 0 40 BDAB CCN(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 5393357 BGNMMCZTBXUOAO-GFCCVEGCSA-N 239.340 1.700 0 40 BDAB COC(=O)/C=C/c1cccc(S(=O)(=O)O)c1 11919448 XWCZKNNOWDHUEC-AATRIKPKSA-N 242.252 1.120 0 40 BDAB Cc1cccc(C(=O)NC[C@@H]2CCCO2)c1O 12973858 UVHNQOBBXLMOQF-JTQLQIEISA-N 235.283 1.609 0 40 BDAB COCCCNC(=S)Nc1ccccn1 13837025 QUSKZLCOVGPFMI-UHFFFAOYSA-N 225.317 1.405 0 40 BDAB COCCOCCOc1ccc(N)c(C)c1 14630763 GKNSXCKMDGJKGZ-UHFFFAOYSA-N 225.288 1.619 0 40 BDAB Cc1cc(NCc2cnn(C)c2C)n(C)n1 161801244 ILZYOZOUXKOGFA-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB OC1CC2(C1)CN(Cc1ccccc1)C2 168358193 ILCXMJWMVATTFP-UHFFFAOYSA-N 203.285 1.643 0 40 BDAB COc1ccc(/C=C2/N=COC2=O)cc1OC 1711109 LFDOMDNLEWWGQK-WEVVVXLNSA-N 233.223 1.630 0 40 BDAB C[C@H]1CN(c2ccccc2N)C[C@@H](C)N1 8702426 LWLNUWZFCRXDQC-AOOOYVTPSA-N 205.305 1.455 0 40 BDAB CC(C)(C)NC(=O)CN1C[C@H]2CCC[C@@H]2C1 152634374 YBGOOCMIGIMDHL-GHMZBOCLSA-N 224.348 1.633 0 40 BDAB O=C1Cc2ccc(Br)cc2O1 34181154 GWQMGPYFGNRFHC-UHFFFAOYSA-N 213.030 1.911 0 40 BDAB CSC(=O)CC(=O)NC(=O)c1ccccc1 101083472 KXQJKGXGNXBZMB-UHFFFAOYSA-N 237.280 1.223 0 40 BDAB COC(=O)C1(NC(=O)C=C(C)C)CCCCC1 22898286 FUJIEBZOAJOGQG-UHFFFAOYSA-N 239.315 1.945 0 40 BDAB Cn1cc(C(=O)Nc2nccs2)cn1 1000070 ISBHMLPNXZDYRB-UHFFFAOYSA-N 208.246 1.129 0 40 BDAB Cc1ccc(OC[C@H](O)Cn2ccnc2C)cc1 72656 USOFAHQZHDLXLH-CYBMUJFWSA-N 246.310 1.940 0 40 BDAB CCN(CC)C(=O)CCn1ccccc1=O 40512645 AIIOHLDIFSRQOR-UHFFFAOYSA-N 222.288 1.107 0 40 BDAB O=C(O)[C@H]1CC(=O)N(C2CCCCCC2)C1 266757 DSIJZEFRTBQDCQ-VIFPVBQESA-N 225.288 1.642 0 40 BDAB in-vitro Cn1cc(C(=O)NCCc2ccc(F)cc2)cn1 32747798 OOBAWSMTJGUGHG-UHFFFAOYSA-N 247.273 1.532 0 40 BDAB C[C@H]1CNCCN1C(=O)c1cc(F)ccc1F 54370079 AMJOERQHFXOVMY-QMMMGPOBSA-N 240.253 1.399 0 40 BDAB CC(C)[C@@H](C)C(=O)NC1(C(=O)O)CCC1 88048675 LULVJWNQEIPTNB-MRVPVSSYSA-N 213.277 1.402 0 40 BDAB NCc1cc2c(cc1-n1cccc1)OCO2 56382 UIVPWDFVPJKUBU-UHFFFAOYSA-N 216.240 1.665 0 40 BDAB COC(=O)COc1ccc(C[C@@H](C)N)cc1 34285061 TZHCMFAQYCKKRJ-SECBINFHSA-N 223.272 1.128 0 40 BDAB CCOC(=O)Nc1ccccc1C(N)=O 116397 IOTDFJUGWWAVAM-UHFFFAOYSA-N 208.217 1.354 0 40 BDAB C1CCc2c(nnn2C2CCNCC2)C1 47844193 LEYIPUSIQDUURG-UHFFFAOYSA-N 206.293 1.081 0 40 BDAB in-vitro COC(=O)CCc1cc(OC)ccc1OC 3163575 XREGTKPNEYVQRA-UHFFFAOYSA-N 224.256 1.809 0 40 BDAB NC(=O)SCC(=O)Nc1ccc(O)cc1 1729544 SFFDVNRFDPEUET-UHFFFAOYSA-N 226.257 1.143 0 40 BDAB CC(C)COC(=O)C[C@H](O)C(=O)OCC(C)C 2042347 XVHXVNGVDQZTHF-JTQLQIEISA-N 246.303 1.136 0 40 BDAB N[C@H](CC(=O)O)c1ccc(F)cc1Cl 2586138 NYAPFZMBTGOJDU-MRVPVSSYSA-N 217.627 1.954 0 40 BDAB CC[C@@H](C(=O)O)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 3900924 ICRRWZRATRTOEH-CIUDSAMLSA-N 239.271 1.025 0 40 BDAB COC(=O)[C@@]1(C(F)(F)F)CC(C)=CCO1 4698300 QGAOROYWZNPGAX-MRVPVSSYSA-N 224.178 1.827 0 40 BDAB OCCCNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2 6331948 DNPQQQFJJGOMLN-AEJSXWLSSA-N 228.361 1.022 0 40 BDAB COc1cccc(C(=O)N2CC[C@@H](C(=O)O)C2)c1 19685920 MKFKCCLAKJYLRM-SNVBAGLBSA-N 249.266 1.242 0 40 BDAB N[C@H](CCc1ccc(F)c(F)c1)C(=O)O 57939295 CMYDRCBMHLOBSN-SECBINFHSA-N 215.199 1.309 0 40 BDAB NC(=O)Cc1ccccc1OC[C@@H]1CCOC1 95442494 YJRNQAOIIUZGON-SNVBAGLBSA-N 235.283 1.130 0 40 BDAB NC1[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 103584242 QHPWRLXAKMANSW-STQMWFEESA-N 216.328 1.856 0 40 BDAB Cc1ccccc1OCC(=O)Nc1nonc1C 27663247 HCMUUVKXBBCGQZ-UHFFFAOYSA-N 247.254 1.704 0 40 BDAB O=C(O)[C@@H]1CCN(c2ccc(F)cc2)C1 20357890 YJGOVCVVOBKAOW-MRVPVSSYSA-N 209.220 1.737 0 40 BDAB Cc1ccc(NC(=O)Cn2ccnc2)cc1 10809234 KCRYUZSFCQQVPG-UHFFFAOYSA-N 215.256 1.830 0 40 BDAB O=C(O)/C=C\C1=CCCC2(C1)OCCO2 51951723 FWFDDYZZFODCDR-ARJAWSKDSA-N 210.229 1.481 0 40 BDAB CC[C@H](N)C(=O)N[C@@H](C)c1cccs1 36871735 ICBPNXNIIVHBPZ-YUMQZZPRSA-N 212.318 1.663 0 40 BDAB in-vitro Cc1ccc(CNCCCn2ccnc2)o1 2510445 BEMYUVZGJSRRKX-UHFFFAOYSA-N 219.288 1.964 0 40 BDAB C[C@@]12C[C@H](NC(=O)N1)c1ccccc1O2 100501337 WEWAKYHNJXBLCN-GZMMTYOYSA-N 204.229 1.539 0 40 BDAB CCN1C(=O)/C(=C2\C=CC=CN2C)OC1=S 12341236 DCMDXVNPHXCCCH-HJWRWDBZSA-N 236.296 1.377 0 40 BDAB CC(=O)[C@H]1[C@H]2NC(=O)N[C@@]1(C)Oc1ccccc12 101653141 ADYPZCPTTOFRPG-GVXVVHGQSA-N 246.266 1.354 0 40 BDAB CCCNCc1cnn(CC(F)(F)F)c1 54719450 JWQMAKPLIKEIFJ-UHFFFAOYSA-N 221.226 1.945 0 40 BDAB OC1CN(c2nnc(-c3ccccc3)s2)C1 95398326 NDATZOAKHNLURT-UHFFFAOYSA-N 233.296 1.386 0 40 BDAB O=C(O)c1nc2ccc(Cl)cc2c(=O)[nH]1 66054639 LHAAEYMCOXCPOK-UHFFFAOYSA-N 224.603 1.275 0 40 BDAB COC[C@H]1CCCN1C(=O)c1ccc(CN)cc1 83904127 QRNRISOFCZSDLX-CYBMUJFWSA-N 248.326 1.396 0 40 BDAB Cc1c(-c2nnc(N)s2)cnn1CC(F)F 408717553 HMYZOTVKYVKSAE-UHFFFAOYSA-N 245.258 1.557 0 40 BDAB COC(=O)[C@@]12CCC[C@H]1CN(Cc1cc[nH]n1)C2 97084966 RGCFPWAAAUUQPS-GXFFZTMASA-N 249.314 1.185 0 40 BDAB C[C@H](C(=O)Nc1nncn1C)c1ccccc1 97102669 NLOLCNIMWFNSJI-VIFPVBQESA-N 230.271 1.557 0 40 BDAB O[C@@H]1CCN(Cc2cc(F)cc(F)c2)C1 84933964 UWJRHOVEHFPPTE-LLVKDONJSA-N 213.227 1.531 0 40 BDAB CC(C)=CCNC1(C(N)=O)CCCCC1 88545391 MFMPUGSUACYCTA-UHFFFAOYSA-N 210.321 1.730 0 40 BDAB C[C@@H]1COC2(CCN(c3cnccn3)CC2)O1 95960597 ALHWNEIORXSWJA-SNVBAGLBSA-N 235.287 1.208 0 40 BDAB CCO[C@H]1C[C@H](NC(=O)C2CC2)C12CCC2 89985639 VMEWCOIDIPCMFV-QWRGUYRKSA-N 223.316 1.860 0 40 BDAB Cc1cc(C(=O)Nc2ccncc2)nn1C 27970990 XFRYVRRLHCKOIA-UHFFFAOYSA-N 216.244 1.376 0 40 BDAB CCn1nc(N)cc1C(=O)Nc1cccc(C)c1 408715667 CGNUGYQYRZIRAI-UHFFFAOYSA-N 244.298 2.046 0 40 BDAB OCCc1cn(-c2cccc(Cl)c2F)nn1 52221375 HFKOWEQCOKIYIA-UHFFFAOYSA-N 241.653 1.595 0 40 BDAB COc1ccc([S@@](=O)O)c(OC)c1 39415826 OTNHRMBTQWQKMB-UHFFFAOYSA-N 202.231 1.284 0 40 BDAB COc1cc(C(=O)O)n(-c2ccc(F)cc2)n1 212328894 KXPIKXPKIBDFAL-UHFFFAOYSA-N 236.202 1.718 0 40 BDAB COCCC(=O)N[C@@H]1C[C@](C)(OC)C1(C)C 73277119 KEGNYIXZOZNAJR-SKDRFNHKSA-N 229.320 1.343 0 40 BDAB CC1(C)C(=O)N[C@H]1c1nccn1CC1CC1 536949691 KVXZYVSSXOSCHQ-VIFPVBQESA-N 219.288 1.490 0 40 BDAB COc1ccc([C@@]23CCC(=O)N2CCCN3)cc1 35572380 GXSGJOLMGFVYKO-CQSZACIVSA-N 246.310 1.464 0 40 BDAB CCN[C@H](Cc1ccccc1)C(=O)OC 37395133 YSBAWAXOIRTGAC-LLVKDONJSA-N 207.273 1.380 0 40 BDAB CC[C@@H](N)c1cnc(N2CCOCC2)c(C)c1 72222516 OCOUNQWJNPHSON-GFCCVEGCSA-N 235.331 1.636 0 40 BDAB COC(=O)c1ccc(C(=O)N2CCC2)s1 71885399 BQTDTQQYNSKDRL-UHFFFAOYSA-N 225.269 1.381 0 40 BDAB CC1=C2C(=O)Oc3ccccc3[C@H]2NC(=O)N1 33732203 FRGKPQZHFZTLHA-SNVBAGLBSA-N 230.223 1.234 0 40 BDAB CN(C)C(=O)c1ccc(CN2CCOCC2)cc1 38832649 OKHNBIRTBCCFNY-UHFFFAOYSA-N 248.326 1.221 0 40 BDAB CC(C)(C)c1ccc(N2CCC(CO)CC2)nn1 259374556 SWUWWUPPOOOSHV-UHFFFAOYSA-N 249.358 1.983 0 40 BDAB COc1cc([C@@H](O)CNC(C)(C)C)ccc1O 77302678 WVGNWNYBARIPKQ-NSHDSACASA-N 239.315 1.822 0 40 BDAB in-vitro CCNc1ccc([C@H]2CCCN2C=O)cn1 72213062 SPNZEEQGOOEMNY-LLVKDONJSA-N 219.288 1.807 0 40 BDAB O=C(O)[C@H]1CCCN(c2ccccc2)C1 82714033 ZAMDWUCKSVKXPZ-JTQLQIEISA-N 205.257 1.988 0 40 BDAB CC(C)n1ncc2c1C[C@@H](C(=O)O)CC2 220072921 UGMBTRAVXNGWLP-QMMMGPOBSA-N 208.261 1.654 0 40 BDAB COC[C@H]1CCCN(C(=O)[C@@H](N)C(C)(C)C)C1 195543454 HUFCTXNUIDZTCU-WDEREUQCSA-N 242.363 1.245 0 40 BDAB N[C@@H](CC(=O)O)c1c[nH]c2cccc(F)c12 83035796 RTNFFLRJNDBXGO-QMMMGPOBSA-N 222.219 1.782 0 40 BDAB Cc1ccc(C(=O)n2ncc3c2c(C)nn3C)o1 41123458 AXCHUXBYDRKCRB-UHFFFAOYSA-N 244.254 1.668 0 40 BDAB CNC(=O)c1ccc2nc(Cl)n(C)c2c1 225986460 ZEQWOVDOIHPRIO-UHFFFAOYSA-N 223.663 1.586 0 40 BDAB N[C@H]1COc2cccc(Br)c2C1 82351154 CITAWZRLKKMLNK-ZCFIWIBFSA-N 228.089 1.711 0 40 BDAB C[C@H]([C@H](N)c1cccc(Cl)c1)S(C)(=O)=O 96524768 PXXNSOTWTKWDKJ-XCBNKYQSSA-N 247.747 1.773 0 40 BDAB C[C@@H](N)c1cccc(Br)n1 83283676 NVMOBBCPDRYXDX-RXMQYKEDSA-N 201.067 1.864 0 40 BDAB CCn1cc(N)c(NC[C@@H]2CCCO2)n1 95836761 DAYKITIJMMWADU-QMMMGPOBSA-N 210.281 1.076 0 40 BDAB Cc1c(C(=O)O)nc2cccc(Cl)n12 96320932 CZGSUTJSOKUICO-UHFFFAOYSA-N 210.620 1.994 0 40 BDAB Cc1noc(C)c1CC(=O)Nc1cc(C)n(C)n1 95479548 RNTNJGCSGIYBBM-UHFFFAOYSA-N 248.286 1.515 0 40 BDAB CCOC(=O)COC(=O)CC1CCCC1 98069743 OFZAINRVHDSCSB-UHFFFAOYSA-N 214.261 1.673 0 40 BDAB CCn1cc(CNCCCN(C)C)c(C)n1 256054810 XWWQOTOUGMLCEO-UHFFFAOYSA-N 224.352 1.253 0 40 BDAB O=C1c2ncccc2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 254130623 FUMXYMLONDPFTF-HLFFCZDVSA-N 225.247 1.899 0 40 BDAB Cn1cc(C(=O)O)c(CN2CCCCCC2)n1 575441372 IWUOVGKORNJKRO-UHFFFAOYSA-N 237.303 1.494 0 40 BDAB Cc1cccc(S[C@@H](C)C(=O)NC(N)=O)c1 49373147 HQJKXSQODWQWOJ-QMMMGPOBSA-N 238.312 1.671 0 40 BDAB Cn1ncc(NC[C@H]2CCCO2)c(Cl)c1=O 40490036 WCCDCXOEXYIINP-SSDOTTSWSA-N 243.694 1.025 0 40 BDAB Cc1noc(C)c1CC(=O)N1CCO[C@@H](C)C1 40477910 XPNHSEOMQUZEGI-QMMMGPOBSA-N 238.287 1.081 0 40 BDAB Cn1nc(-c2ccc(F)cc2)cc(C(=O)O)c1=O 82452743 VUHPPCPQYAMRAL-UHFFFAOYSA-N 248.213 1.285 0 40 BDAB COC(=O)c1cn(-c2ccc(F)cc2C)nn1 179490208 VTNVOVIQOAYTNW-UHFFFAOYSA-N 235.218 1.501 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2NCC(F)(F)[C@H]21 306473815 VIGKFDIPOPFKMG-BQBZGAKWSA-N 234.246 1.213 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CO)[C@H]2C[C@H]21 258102013 XWYCDIFYBQURGO-OPRDCNLKSA-N 227.304 1.624 0 40 BDAB Cn1ccnc(N2CCC(=C3CC3)CC2)c1=O 575606242 GEGAGKUAINMXGK-UHFFFAOYSA-N 231.299 1.471 0 40 BDAB O=C(Nc1nc[nH]n1)c1ccc2c(c1)CCCC2 26261272 JHGIVXFMUCIZKW-UHFFFAOYSA-N 242.282 1.936 0 40 BDAB COC(=O)CCn1cc(Br)cn1 26547395 HIBCHSRWJQMUTN-UHFFFAOYSA-N 233.065 1.209 0 40 BDAB in-vitro COC(=O)[C@H]1C[C@@H](C)N1C1CCCCC1 5464837 WDIDDUQBKWESQH-MWLCHTKSSA-N 211.305 1.955 0 40 BDAB CCOC(=O)[C@H](CCN(CC)CC)C(C)=O 5848172 ZQQHBSPNJHQAKU-LLVKDONJSA-N 229.320 1.487 0 40 BDAB C[C@H]1CN(N=O)c2ccccc2NC1=O 5920853 RGIFCDMWDOAXPW-ZETCQYMHSA-N 205.217 1.763 0 40 BDAB Cc1cc(-c2ncc[nH]2)nc([C@@H]2CCCNC2)n1 205696018 JQKSHSGZLKEAHT-SNVBAGLBSA-N 243.314 1.642 0 40 BDAB COc1c(C(=O)O)cnc2ccccc12 41718667 OHBRTJHNLZMLEC-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB in-vitro CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C)C(N)=O)C1(C)C 26082927 STGNJNAARLKGGD-BBBLOLIVSA-N 239.315 1.642 0 40 BDAB COc1cc(Cl)cc(C(=O)O)c1O 5320485 XIUGJQARSDULCU-UHFFFAOYSA-N 202.593 1.752 0 40 BDAB Cn1cc(C(=O)Nc2ccccc2)nn1 41526725 YBRMAMDRKDGQLS-UHFFFAOYSA-N 202.217 1.067 0 40 BDAB CCn1ccc(C(=O)N2CCCCCC2)n1 28225189 GLIOFJRELRVZIP-UHFFFAOYSA-N 221.304 1.919 0 40 BDAB Cc1csc(CCNC(=O)c2cccnc2)n1 31849116 QBGZXIJXIZUAHP-UHFFFAOYSA-N 247.323 1.819 0 40 BDAB CC(C)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1 2055771819 BGUXFKKDBFRKIV-AAEUAGOBSA-N 245.326 1.385 0 40 BDAB CN(C)C(=O)[C@]1(Nc2ccccc2)CCCNC1 2055750613 KAZPKXXGJHSOLY-AWEZNQCLSA-N 247.342 1.309 0 40 BDAB C[C@]12[C@H]3C[C@@H]([C@@H](O)[C@H]31)[C@@]2(C)CCC(=O)O 2332243400 RATAZUMERJXNLP-BPQAXVHQSA-N 210.273 1.504 0 40 BDAB CN(C)C(=O)CCc1nc2ccccc2o1 40461185 FTFXFVCNSSMLIA-UHFFFAOYSA-N 218.256 1.849 0 40 BDAB CSc1ccccc1NC(=O)N[C@@H](C)CO 40526173 XBRMLFUDHFFQAE-QMMMGPOBSA-N 240.328 1.911 0 40 BDAB CCOC(=O)c1nc2ccccc2c(=O)n1C 32124229 LEOZASWRJBTDJB-UHFFFAOYSA-N 232.239 1.110 0 40 BDAB biogenic CCc1nc(CSc2nnnn2C)cs1 32904888 PHNYMLYYDJQAJB-UHFFFAOYSA-N 241.345 1.521 0 40 BDAB COC(=O)c1ccc(=O)n(Cc2ccco2)c1 506462 IBLIWXSZYBJDJQ-UHFFFAOYSA-N 233.223 1.276 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@H]1CSCN1 19505245 VZNAJLPSIVNYNS-SECBINFHSA-N 226.276 1.427 0 40 BDAB in-vitro C[C@@H](NC(=O)Nc1nncs1)c1ccccn1 43130304 OYNDQBDRNBYFLW-SSDOTTSWSA-N 249.299 1.816 0 40 BDAB COCc1nc(C(=O)OCC2CC2)cs1 78411283 JXFLTHQELOHNLK-UHFFFAOYSA-N 227.285 1.856 0 40 BDAB CC1CCN(CC(=O)Nc2ccccc2N)CC1 4171036 LABUXBPZXJDKNM-UHFFFAOYSA-N 247.342 1.939 0 40 BDAB CCc1ccc(C(=O)Nc2nc[nH]n2)cc1 26262515 FVVCKUYCEKKGJI-UHFFFAOYSA-N 216.244 1.619 0 40 BDAB O=C(NCCCO)NC(=S)c1ccccc1 6227546 FSFNZUQJDHMCRH-UHFFFAOYSA-N 238.312 1.044 0 40 BDAB COC(=O)c1nc(N)sc1-c1cccnc1 20357990 NPPJSYBNSCAWLV-UHFFFAOYSA-N 235.268 1.574 0 40 BDAB CCOC1(NC(=O)N(C)C)[C@@H]2CCCC[C@H]21 104203242 MCFWRMWMXWAXGJ-NXEZZACHSA-N 226.320 1.810 0 40 BDAB CC[C@@H]1CCCCN1CC(=O)N1CCCC1 58874040 DUGNIVSCRZXNSK-GFCCVEGCSA-N 224.348 1.873 0 40 BDAB Cc1cc2nc(S(=O)(=O)O)n(C)c2cc1C 57351729 CRXWATKXSPGDDN-UHFFFAOYSA-N 240.284 1.437 0 40 BDAB Cc1cc(Nc2ccccc2)n(CCO)n1 3239310 OGQZEUPMGAQCLG-UHFFFAOYSA-N 217.272 1.927 0 40 BDAB CC(C)CC[C@](C)(O)CNC(=O)[C@@H]1C[C@@H]1C 110639652 DOAIKYQHTRXZPZ-LOWVWBTDSA-N 227.348 1.946 0 40 BDAB COC(=O)c1ccc(N[C@H]2C=CCCC2)nn1 95411594 HNPGGMZTKZYXLJ-VIFPVBQESA-N 233.271 1.784 0 40 BDAB COc1ccc(NC2(C(N)=O)CCCC2)cc1 37941461 DHOZLSFGLUUWFR-UHFFFAOYSA-N 234.299 1.905 0 40 BDAB in-vitro CC(C)C(=O)NCCNC(=O)c1ccccc1 12818425 DQPDOOSQRHOIKW-UHFFFAOYSA-N 234.299 1.189 0 40 BDAB CCC(=O)NCc1ccc(N2CCCC2=O)cc1 12912847 FARSSVKSMXFHQU-UHFFFAOYSA-N 246.310 1.840 0 40 BDAB CCN1C(=O)N[C@@](C)(C2CCCCC2)C1=O 12980004 ATVOOIWCBFKMAY-LBPRGKRZSA-N 224.304 1.897 0 40 BDAB COc1ccc(CN[C@H](C)[C@H]2CCCO2)cn1 97108706 XXELWBUAQCNPNZ-ZYHUDNBSSA-N 236.315 1.747 0 40 BDAB CC(C)N(CCO)C(=O)Nc1ccsc1 97113365 BQEMFALJKIOVCO-UHFFFAOYSA-N 228.317 1.983 0 40 BDAB COCCN1CCN(Cc2cccnc2)C[C@@H]1C 69819152 VSOHXYMZIWYEBO-ZDUSSCGKSA-N 249.358 1.234 0 40 BDAB Nc1ccc(OC[C@@H]2CCCCO2)nc1 19281680 LPFMVGABHFZDMY-JTQLQIEISA-N 208.261 1.612 0 40 BDAB CC(C)=CC(=O)N[C@@H]1CC[C@H](C(=O)O)C1 85006353 YSDWHLRLCJSTOX-DTWKUNHWSA-N 211.261 1.322 0 40 BDAB c1ccc(-n2nnnc2N2CCSCC2)cc1 76832969 CHFYLIWBNAMLAE-UHFFFAOYSA-N 247.327 1.216 0 40 BDAB N[C@@]1(C(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1 62713035 ASSXBMZBRHHCEP-SCZZXKLOSA-N 245.200 1.975 0 40 BDAB OCCc1cn(-c2ccc(F)c(Cl)c2)nn1 52221355 KJQFIGAJZNSVRW-UHFFFAOYSA-N 241.653 1.595 0 40 BDAB CCCC(=O)NCc1ccnc(N(C)C)c1 36391883 WTMOFVSWECRVGM-UHFFFAOYSA-N 221.304 1.564 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)NC(C)C)C(=O)OC 6168257 HTOWRARNYBSJEI-RKDXNWHRSA-N 230.308 1.282 0 40 BDAB biogenic CN1C[C@H](N)[C@H](c2cccc(Cl)c2)C1 217661079 JTOBATWTMMBNKW-QWRGUYRKSA-N 210.708 1.696 0 40 BDAB Cc1ccc(C(=O)N2CCC(O)CC2)c(C)c1 32732151 ANSFKZUZXSPRHD-UHFFFAOYSA-N 233.311 1.900 0 40 BDAB C[C@@H](CCCO)NC(=O)OC(C)(C)C 39093220 NRRUAIDJASETCY-QMMMGPOBSA-N 203.282 1.672 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H]2C(CC(=O)O)[C@@H]2C1 217135905 ZABCRTNBUJAXAL-IUCAKERBSA-N 241.287 1.574 0 40 BDAB O=C1CC[C@H]2CN(Cc3ccccc3)CCN12 38955816 UFYDCFOCUPIKCR-ZDUSSCGKSA-N 230.311 1.493 0 40 BDAB Cn1ccnc1-c1[nH]nc2c1CC[C@H]1CNC[C@H]21 77010681 BCZLLHJOYYXXRG-WPRPVWTQSA-N 243.314 1.059 0 40 BDAB CCN1CCC[C@H](c2cccc(C(=O)NC)n2)C1 72360819 DVJSQIOSFNIAND-NSHDSACASA-N 247.342 1.641 0 40 BDAB O=C(O)c1ccc(NC2=NCCC2)cc1 73647462 DRNRLINOMGTASW-UHFFFAOYSA-N 204.229 1.989 0 40 BDAB CCOC(=O)CCCC1(C)OCCO1 43503544 GHZZZWMTPNBPQZ-UHFFFAOYSA-N 202.250 1.483 0 40 BDAB NNc1nc2c(c(C(F)(F)F)n1)CCCC2 43463771 UVOJJIOXHFYUJF-UHFFFAOYSA-N 232.209 1.660 0 40 BDAB COCCNCCCOc1ccc(F)cc1 49633198 VVQXAWFDRZFEDD-UHFFFAOYSA-N 227.279 1.831 0 40 BDAB in-vitro OC1(c2cccc(C(F)(F)F)c2)CNC1 84351867 AHCGMGPRSSMEDI-UHFFFAOYSA-N 217.190 1.496 0 40 BDAB c1ccc(-c2nnc3n2CCCCN3)nc1 83351169 KVFQKBHDPZSDNZ-UHFFFAOYSA-N 215.260 1.546 0 40 BDAB O=C(NCCC1=CCCC1)N1CC(F)C1 335992901 WBGUKRJBXOHTBL-UHFFFAOYSA-N 212.268 1.850 0 40 BDAB COc1cc(F)c([C@@H](N)C(=O)O)c(F)c1 199809233 KSEVPTJSGOGAMU-MRVPVSSYSA-N 217.171 1.058 0 40 BDAB CCCN1CCc2ncnc(N(C)C)c2CC1 96187684 BASKBWAATRZNKN-UHFFFAOYSA-N 234.347 1.353 0 40 BDAB CCNC(=O)NC[C@H](C)Oc1cccc(F)c1 96431308 AGPZRTCFLRNUBR-VIFPVBQESA-N 240.278 1.912 0 40 BDAB O=c1cc(-c2cc(F)cc(F)c2)nc[nH]1 96530915 ODNLNTNSLYBLRU-UHFFFAOYSA-N 208.167 1.715 0 40 BDAB Cc1noc(C)c1CN1C[C@@H]2C[C@@H](C)O[C@@H]2C1 96045712 STALNTXLVYRUKX-YDEJPDAXSA-N 236.315 1.901 0 40 BDAB Cc1cccc(NC[C@@H](C)CN2CCOCC2)n1 97096483 YLJBNQPLVIERHF-GFCCVEGCSA-N 249.358 1.770 0 40 BDAB C[C@H]1Cc2ncn(CCC(=O)O)c2C[C@@H]1C 381603837 PAQZPFBLZQATRT-IUCAKERBSA-N 222.288 1.729 0 40 BDAB Cc1ccn(Cc2nc(CC(C)C)no2)c(=O)c1 71904263 ISJRLFPSMUQFFW-UHFFFAOYSA-N 247.298 1.787 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CCCNC1 19403322 DNFVJUYIEWUXIK-LLVKDONJSA-N 218.300 1.477 0 40 BDAB C[C@H](CO)S[C@H](C)C(=O)N1CCCC1 79101856 LRFAQVVTOKCXIG-RKDXNWHRSA-N 217.334 1.111 0 40 BDAB CN(C)c1ccc2[nH]nc(C(=O)O)c2c1 75884088 GKJYCQKWQZUBFK-UHFFFAOYSA-N 205.217 1.327 0 40 BDAB Cn1c(N2C[C@H]3CNC[C@@H]3C2)nc2ccccc21 90322987 ZENMCYWVBPJESV-GHMZBOCLSA-N 242.326 1.229 0 40 BDAB O=C(NCCN1CC=CC1)Nc1ccncc1 101397272 UNMSDIWONPBVNA-UHFFFAOYSA-N 232.287 1.075 0 40 BDAB N[C@@H]1CCC[C@H]1Oc1ccnc(C2CC2)n1 1888834115 OBFGPUAEUKADFF-NXEZZACHSA-N 219.288 1.613 0 40 BDAB CN(Cc1ccnn1C)C(=O)C(C)(C)C 349276772 AVNNGVSXTCBJQM-UHFFFAOYSA-N 209.293 1.425 0 40 BDAB CCCCCS(=O)(=O)N1CCCC1 1732463 PDGBOHSBEBLLFC-UHFFFAOYSA-N 205.323 1.602 0 40 BDAB Cc1cc(N2CCC[C@@H]2CO)nc(C2CC2)n1 265352177 KPFXHBYPCFDENE-LLVKDONJSA-N 233.315 1.624 0 40 BDAB NC(=S)NC(=O)[C@H]1C[C@@H]1c1ccccc1 5775236 PNHKIERLHQGOBO-BDAKNGLRSA-N 220.297 1.150 0 40 BDAB Cc1ccc2c(n1)Nc1ncnc(N)c1S2 13281618 IIUGNCGMTKQGSY-UHFFFAOYSA-N 231.284 1.970 0 40 BDAB F[C@@H](C(F)(F)F)C(F)(F)[C@H]1COCCO1 15442325 NNTBXTUVWBLBKN-RFZPGFLSSA-N 238.127 1.938 0 40 BDAB CCOC(=O)/C=C(/CC(=O)OCC)OCC 17046239 ZMIVGRRLOZXCMK-CLFYSBASSA-N 230.260 1.423 0 40 BDAB C[C@H](OCCOc1ccccc1)C(=O)O 19481600 VYMWHOXHPAMUTR-VIFPVBQESA-N 210.229 1.555 0 40 BDAB C[C@@H]1CN(C(=O)CC2CCNCC2)[C@H](C)CO1 35788795 ARCCYCWHJBSGFD-GHMZBOCLSA-N 240.347 1.012 0 40 BDAB O=C(CN1CCC[C@@H](O)C1)c1cccs1 50152804 LGXOMUFXPRDTJX-SECBINFHSA-N 225.313 1.388 0 40 BDAB COc1ccc(-c2nnsc2C(=O)O)cc1 20438957 YUHQKIIRZUXIOT-UHFFFAOYSA-N 236.252 1.912 0 40 BDAB O=C(NN1CCCCC1)c1cccs1 20496284 WFDQBLCDOJYQCV-UHFFFAOYSA-N 210.302 1.879 0 40 BDAB CCN(CC)[C@H](C)CNC(=O)NC1CC1 40652883 BFXUPIIJEILSLO-SECBINFHSA-N 213.325 1.178 0 40 BDAB C[C@@H]1N(CCC2(O)CCC2)CCOC1(C)C 335184294 JJDOFAOBHRGJLL-NSHDSACASA-N 227.348 1.791 0 40 BDAB c1csc(O[C@H]2CN3CCC2CC3)n1 585652034 UWTQOLOLPFXQGO-VIFPVBQESA-N 210.302 1.616 0 40 BDAB Cn1c(C2CCC2)nn(CC2CC2)c1=O 585650589 BVUCCKRNQXCKQW-UHFFFAOYSA-N 207.277 1.259 0 40 BDAB COc1cccc(N=c2ccc(C#N)n[nH]2)c1 396957496 CWSTYXYSVOWNTD-UHFFFAOYSA-N 226.239 1.522 0 40 BDAB CNCc1c(OC)cc(OC)cc1OC 37374937 SROLXXNHMOCLJH-UHFFFAOYSA-N 211.261 1.432 0 40 BDAB COc1ccc(CNc2cnn(C)c2)cc1O 20352824 CJCUQNBSJKGCHM-UHFFFAOYSA-N 233.271 1.746 0 40 BDAB O[C@@H]1CCCC[C@H]1NCc1cccc2c1OCO2 40667470 DTHVCOVZCWXTNT-VXGBXAGGSA-N 249.310 1.808 0 40 BDAB NCc1ccc(NC(=O)c2cccc(O)c2)nc1 51952613 ICAKEKJXTMUCAK-UHFFFAOYSA-N 243.266 1.498 0 40 BDAB O=C(NC1CCCCC1)c1cnsn1 479770 ZLFOYIZBQZCEGZ-UHFFFAOYSA-N 211.290 1.601 0 40 BDAB Cc1cc(C)n(-c2ccc(-n3ccnc3)nn2)n1 167670 ACNODOYOSGDNOD-UHFFFAOYSA-N 240.270 1.465 0 40 BDAB CCOC(=O)CC[C@]1(C)OC[C@H](COC)O1 1688034 GBJCKNLHNSXPAM-GXSJLCMTSA-N 232.276 1.108 0 40 BDAB OC1(c2ccc(F)cc2)C[C@@H]2CC[C@H](C1)N2 2598904 MYJBPUJZBWHQTE-FUNVUKJBSA-N 221.275 1.928 0 40 BDAB CCn1c(S[C@@H](C)C(N)=O)nnc1C1CC1 8249210 BHZDFKLJGLXNJZ-LURJTMIESA-N 240.332 1.141 0 40 BDAB CC(=O)N1CCC([C@H](O)c2ccccc2)CC1 58716252 IBSNBYYHVLLCCU-CQSZACIVSA-N 233.311 1.979 0 40 BDAB c1cnc(-c2nnc3n2CCCCC3)cn1 3212363 IJPJRCPNTWIDLD-UHFFFAOYSA-N 215.260 1.462 0 40 BDAB CCN(C(=O)CSC(=N)N)C1CCCCC1 29334436 SJOPEKFBXNTCSY-UHFFFAOYSA-N 243.376 1.794 0 40 BDAB CC(C)Cn1nc(C(=O)O)c2ccccc2c1=O 3324549 YVGKYKHSFHRXNV-UHFFFAOYSA-N 246.266 1.751 0 40 BDAB O=Cc1cc(C(=O)O)ccc1Br 104830481 BCCWNHVSVOSFOT-UHFFFAOYSA-N 229.029 1.960 0 40 BDAB Cc1n[nH]cc1CNCC[C@H]1CCCO1 38096170 XIVFRUFGNMLHEQ-LLVKDONJSA-N 209.293 1.377 0 40 BDAB COC(=O)c1cc(F)c(O)c(Cl)c1 113293146 PVTRVDWNHQYAHU-UHFFFAOYSA-N 204.584 1.971 0 40 BDAB CC(=O)N[C@H](C)C(=O)Nc1ccc(C)cc1 13009595 OTOSCALWTBTKOX-SECBINFHSA-N 220.272 1.458 0 40 BDAB CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccccc1 6551502 OOOZNGLHCLKUAZ-ONGXEEELSA-N 249.314 1.708 0 40 BDAB COCCNC(=O)/C(C)=C/c1ccccc1 4704381 RMQBOUFGNAKBIW-ZHACJKMWSA-N 219.284 1.853 0 40 BDAB OCc1ccc(-n2cncn2)cc1Cl 71789020 LXOKIKAKZYHCJX-UHFFFAOYSA-N 209.636 1.413 0 40 BDAB CN1C[C@@](C)(O)C(=O)C[C@@H]1/C=C/c1ccccc1 16948495 DHFSZVAQOILKKU-QJXJPNQISA-N 245.322 1.724 0 40 BDAB Cc1cnn(CCNCc2csc(C)n2)c1 69894383 FBQFXTJSWSRENR-UHFFFAOYSA-N 236.344 1.746 0 40 BDAB Cc1ccc(C2=NO[C@H](CN)C2)cc1C 69978179 IYCBCVFSFKGGHW-NSHDSACASA-N 204.273 1.755 0 40 BDAB COCCCNC(=O)c1ccccc1N 8722916 ONMUFCYXDRTHMK-UHFFFAOYSA-N 208.261 1.035 0 40 BDAB in-vitro Cc1ncsc1C(=O)Nc1cnccn1 97146309 UFQVIYVKPVRABI-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB Cn1cccc1CN1CCCC2(C1)OCCO2 97139060 NBKGEARQHGDAAO-UHFFFAOYSA-N 236.315 1.364 0 40 BDAB Cc1ccc(CN[C@H](C)CC(N)=O)s1 72313672 PNYBOVCTEWCSGS-SSDOTTSWSA-N 212.318 1.410 0 40 BDAB CCc1ncnc(N(C)CCCN(C)C)c1F 95986705 IWAPHABHSRFZHN-UHFFFAOYSA-N 240.326 1.566 0 40 BDAB c1cc(-c2nc(C[C@H]3CCCNC3)no2)ccn1 63084497 BKYWEOPVBRAVHF-SNVBAGLBSA-N 244.298 1.674 0 40 BDAB CN(C)Cc1ccc(SCCN)o1 39417829 BRLGMWIUIBXQME-UHFFFAOYSA-N 200.307 1.392 0 40 BDAB CC(C)NCc1cnc(NC(C)C)nc1 62717635 RWYDZCMVSDZZNL-UHFFFAOYSA-N 208.309 1.795 0 40 BDAB COc1cc2[nH]c(C(=O)O)cc(=O)c2cc1OC 62623511 QXRBOXSGWWUUBX-UHFFFAOYSA-N 249.222 1.244 0 40 BDAB Cc1c(C)[n+](C)c([C@H](CC(=O)O)C(C)C)n1O 524733864 WHTJOIFQHCBCRU-SNVBAGLBSA-O 241.311 1.381 0 40 BDAB COC(=O)CCNCCc1ccccc1 33961779 YYAMELUFOSDZDP-UHFFFAOYSA-N 207.273 1.382 0 40 BDAB O=C(O)[C@@H]1CS[C@]23CCCC[C@@H]2CC(=O)N13 32629187 XIUGRKJHDQXGDS-VHSKPIJISA-N 241.312 1.305 0 40 BDAB C/C(C(=O)O)=C(\C)C(=O)NCCc1ccccc1 33421025 MQBOOVFQFNONQP-KHPPLWFESA-N 247.294 1.766 0 40 BDAB COCc1nc2ccccc2n1C[C@@H](C)O 40389200 KQHXSXNWKFFXIQ-SECBINFHSA-N 220.272 1.564 0 40 BDAB [O-][n+]1ccc(-c2nc3ccccc3[nH]2)cc1 46085465 GKBQXPHTPDQAHW-UHFFFAOYSA-N 211.224 1.863 0 40 BDAB Cc1nnc([C@H](C)NC(=O)C2CCCC2)o1 531590790 MPRHZRXWWDECBZ-ZETCQYMHSA-N 223.276 1.745 0 40 BDAB Clc1cncc(OCCC2CCNCC2)n1 42774114 CNVBJHOJZDOZHZ-UHFFFAOYSA-N 241.722 1.899 0 40 BDAB CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC 83292056 LRPADWCAFMWGIW-ZDUSSCGKSA-N 246.310 1.862 0 40 BDAB Cc1nsc(C(=O)NC2CCCC2)n1 96098463 GIIUHQOONBPELG-UHFFFAOYSA-N 211.290 1.519 0 40 BDAB CCN(C[C@H](CC(C)C)NC(C)=O)C(C)=O 95436285 IDCKXWDBPMUVOV-LBPRGKRZSA-N 228.336 1.406 0 40 BDAB CCN(CC)CCNCc1cccnc1 95212896 WLBMDWQKHXVUEZ-UHFFFAOYSA-N 207.321 1.513 0 40 BDAB CCn1cc(C)c(NCc2cc(C)nn2C)n1 256054823 XYQXYWJYCACIIT-UHFFFAOYSA-N 233.319 1.865 0 40 BDAB CCCn1cc(NCc2c(C)cnn2C)cn1 256051212 IEOGPAQZVFDEAO-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB CCN1C(=O)C[C@H]2C(=O)c3ccccc3[C@@H]21 521396079 TZAIKMYLAFRQIT-PWSUYJOCSA-N 215.252 1.792 0 40 BDAB COC(=O)c1nc(OC)ccc1C(F)(F)F 261200467 YDJOFJICSMLWSB-UHFFFAOYSA-N 235.161 1.896 0 40 BDAB CN(C(=O)[C@@]1(C)CCOC1)c1ccon1 892454330 RWLYTSYBJSKGRI-JTQLQIEISA-N 210.233 1.064 0 40 BDAB Cc1ccc(NC(=O)c2ccc(N)nn2)cc1F 50699536 FCFOMXRBCZEYPI-UHFFFAOYSA-N 246.245 1.759 0 40 BDAB CC(C)(C)OC(=O)N(CCN)C1CCOCC1 58040388 YNFVHETUOMTUAT-UHFFFAOYSA-N 244.335 1.361 0 40 BDAB O=C(Nc1nc2c(s1)COCC2)C1CCC1 75442771 AKLYHNRBOWZCTI-UHFFFAOYSA-N 238.312 1.954 0 40 BDAB O[C@H]1COc2c(Br)cccc2C1 97062524 RWPMFKDQGCPGHX-SSDOTTSWSA-N 229.073 1.745 0 40 BDAB in-vitro CCOC(=O)CCCCN1CCC[C@H](OC)C1 95399802 XSPGIACTGQXVSE-LBPRGKRZSA-N 243.347 1.831 0 40 BDAB C[C@@H](NCCCn1cccn1)[C@H]1CCCOC1 95468519 DMGVYWFEIWNYTB-OLZOCXBDSA-N 237.347 1.678 0 40 BDAB Cc1cccc2nc(CN3CCOCC3)cn12 15932523 ISAOGXJRSFGWEF-UHFFFAOYSA-N 231.299 1.475 0 40 BDAB CN(C)CCn1ccc(Br)n1 306294664 YFMYVCYGHUKLEL-UHFFFAOYSA-N 218.098 1.207 0 40 BDAB C[C@@H](C[C@@H](N)Cc1ccc(N)cc1)C(=O)O 222139957 JPGXUEFAQWNCEO-GZMMTYOYSA-N 222.288 1.249 0 40 BDAB in-vitro C[C@H](C(=O)O)N(C)[C@H]1CCCSC1 251556276 PGGGMPIBZCBHLL-SFYZADRCSA-N 203.307 1.287 0 40 BDAB CC[C@@H](C)C(=O)N1CCC(C(=O)OC)CC1 5593183 RZQSUFOWQIGTLM-SECBINFHSA-N 227.304 1.444 0 40 BDAB O=C(O)CCCCCCN[C@@H]1CCCC[C@H]1O 5224406 VZDGMSSCHHVPDQ-VXGBXAGGSA-N 243.347 1.915 0 40 BDAB CCOc1ccccc1[C@H](CN)N(C)C 19796138 BSRJPKHPOWGXHU-NSHDSACASA-N 208.305 1.647 0 40 BDAB O=c1[nH]c(/C=C/c2ccccc2)nc2[nH]ncc12 8380767 JVSSBPYUXRFRCL-VOTSOKGWSA-N 238.250 1.817 0 40 BDAB O[C@@H](Cn1cncn1)c1ccc(Cl)cc1 1512979 GANDFHBWHQFNCX-JTQLQIEISA-N 223.663 1.665 0 40 BDAB in-vitro O=C(NC1CC1)c1ccnc(OCC2CC2)c1 253403746 QJXGDIQDKZLEST-UHFFFAOYSA-N 232.283 1.763 0 40 BDAB Cc1nsc(N2C[C@H]3CCC[C@@]3(CO)C2)n1 1888844327 GZXRWKMOTQIBSV-KOLCDFICSA-N 239.344 1.445 0 40 BDAB CSC[C@H](CCO)NC[C@@H]1C[C@H]2C=C[C@H]1C2 101543753 FMKCBMDGFUEGMX-CYDGBPFRSA-N 241.400 1.902 0 40 BDAB Cc1cc(C(=O)N2C[C@H]3[C@H](N)CC[C@H]3C2)c(C)o1 185171999 MOOXXHLODCNFJL-CYZMBNFOSA-N 248.326 1.706 0 40 BDAB CCCCNC(=O)N1C[C@H]2[C@@H](O)CCC[C@H]2C1 96054566 SNCBWLIUUXWKKC-TUAOUCFPSA-N 240.347 1.589 0 40 BDAB O=C(NC[C@H]1CCCO1)c1ccc2c(c1)CCO2 32795042 GYYKFHPWPYMIDE-GFCCVEGCSA-N 247.294 1.530 0 40 BDAB CN1CCC2(CC1)C[C@@H]1C[C@H]3C=C[C@]1(CN2)O3 377052 IOXUZCGQDWCBPF-OUCADQQQSA-N 234.343 1.158 0 40 BDAB biogenic Cc1ccc(C(=O)NCCn2ccnc2)s1 41904443 BMYRAUXCLQBFAN-UHFFFAOYSA-N 235.312 1.683 0 40 BDAB O=C(Nc1ccc(F)cc1)NN1CCOCC1 1752385 BQEHPWITYGKBJH-UHFFFAOYSA-N 239.250 1.194 0 40 BDAB N[C@@H]1CCCCN(Cc2ccccc2)C1=O 2575716 WUBFFASJCUPUCX-GFCCVEGCSA-N 218.300 1.526 0 40 BDAB CCCc1ccc(NC(=O)C(=O)NC2CC2)cc1 6937131 PYPOLFGDAXZPFM-UHFFFAOYSA-N 246.310 1.856 0 40 BDAB C[C@H](Nc1ccncc1N)[C@@H]1CCCO1 35734648 HEVLKRGBQKVEKS-KWQFWETISA-N 207.277 1.643 0 40 BDAB in-vitro CN1CC[C@H](c2ccccc2F)[C@@H](CO)C1 22116080 MTPBJZJBULTHST-MNOVXSKESA-N 223.291 1.853 0 40 BDAB C[C@@H]1CC[C@H](C(=O)N2CCOc3ncccc32)O1 89922833 LELOWNWKNFFWOB-MWLCHTKSSA-N 248.282 1.375 0 40 BDAB CN(CC1CC1)c1cc(Cl)nc(N)n1 49236119 HTDYDUOSONVOKH-UHFFFAOYSA-N 212.684 1.558 0 40 BDAB Cc1nn(C)c(C)c1[C@H](C)NC(=O)C1CC1 49379215 BHGZLVSSGYOUHO-ZETCQYMHSA-N 221.304 1.624 0 40 BDAB Cc1nc(CNC(=O)c2cccc(F)c2)n[nH]1 65565238 XHGANZCOWAXNJI-UHFFFAOYSA-N 234.234 1.182 0 40 BDAB CS(=O)(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 65554786 NGYTUPNYBALIQU-BQBZGAKWSA-N 245.266 1.657 0 40 BDAB CN1CCCN(C)C1SC1=CC=CCN1O 66351544 IEQGNLPFBBYKPI-UHFFFAOYSA-N 241.360 1.373 0 40 BDAB C[C@@H]1CCC[C@@H](NC(=O)COCC(=O)O)[C@@H]1C 4784733 KXZFPZXUSZQUTH-OPRDCNLKSA-N 243.303 1.029 0 40 BDAB COc1cc(CN2CCNCC2)cc(OC)c1 19801361 QBONNKXMYASOKV-UHFFFAOYSA-N 236.315 1.109 0 40 BDAB in-vitro COC[C@](C)(CCO)N[C@H]1C=CCCC1 96461292 JXPIGIQHTAOZTF-RYUDHWBXSA-N 213.321 1.472 0 40 BDAB CSCC(=O)N1CCC[C@H]1Cn1cccn1 71866205 DWDCKKYHUCHJHG-JTQLQIEISA-N 239.344 1.237 0 40 BDAB COc1ccc(-c2cc(C(=O)O)nc(=O)[nH]2)cc1 7952211 KUWOVYHFOPQTGG-UHFFFAOYSA-N 246.222 1.144 0 40 BDAB COCCn1c(S)nnc1-c1ccccn1 16971894 GVSFQIOCWKZURS-UHFFFAOYSA-N 236.300 1.275 0 40 BDAB COc1ccc([C@H]2C[C@@H]2NC(=N)N)cc1 69350413 STARNZPMKZMYER-ZJUUUORDSA-N 205.261 1.034 0 40 BDAB N[C@@H]1CCC[C@H]1C(=O)N1Cc2ccccc2C1 85373806 KDKHCURQUSIWTO-CHWSQXEVSA-N 230.311 1.656 0 40 BDAB COc1ncc(Br)cc1CC(=O)O 88613713 IKNLMQJLSHPJMJ-UHFFFAOYSA-N 246.060 1.480 0 40 BDAB in-vitro Cc1oncc1NC(=O)[C@H]1C[C@@H]1C1CC1 95979215 HMSIWNWZLLADLP-BDAKNGLRSA-N 206.245 1.968 0 40 BDAB CS[C@@H](C)C(=O)N(C)Cc1ccccn1 95954460 OREOFHRAUYVGCQ-VIFPVBQESA-N 224.329 1.792 0 40 BDAB O=C1CCN(Cc2ccc(F)cc2)CC1 19474987 SQMIXHCJWRQFCT-UHFFFAOYSA-N 207.248 1.991 0 40 BDAB NC(=O)CN[C@H](CC1CCC1)c1ccccc1 97047205 XSMXXDCFDPVDAT-CYBMUJFWSA-N 232.327 1.993 0 40 BDAB c1cnn(C2CN(Cc3cscn3)C2)c1 72267692 XZEKAZCCXQQYEK-UHFFFAOYSA-N 220.301 1.397 0 40 BDAB Cc1nn2c(nc1=O)-c1ccccc1NC2(C)C 89499468 ZMEUGIYAJZBULT-UHFFFAOYSA-N 242.282 1.732 0 40 BDAB Cn1ncc(N)c1NC(=O)OC(C)(C)C 87419232 HHRKHLZCCUKKRI-UHFFFAOYSA-N 212.253 1.349 0 40 BDAB CO[C@H](C(=O)Nc1cnccn1)c1ccccc1 97146037 JQPLQMDVSYRFBE-LBPRGKRZSA-N 243.266 1.803 0 40 BDAB Cc1cncc(C(=O)Nc2cnccn2)c1 97146002 VOPRPNWCSBHGKT-UHFFFAOYSA-N 214.228 1.432 0 40 BDAB Cc1nc([C@H]2CCCNC2)cc(N(C)C)n1 72343755 SYTDTTOSSFJHIC-JTQLQIEISA-N 220.320 1.318 0 40 BDAB CC(C)[C@H](O)CNC(=O)CCC(F)(F)F 95429595 MMULSGJKOCBTBC-SSDOTTSWSA-N 227.226 1.462 0 40 BDAB CCOC(=O)N1CCC[C@]2(CCCNC2)C1 33426529 TVFHOMIVTSQARB-LBPRGKRZSA-N 226.320 1.609 0 40 BDAB FCCn1ccc(COCC(F)F)n1 408716747 QLTJFOVBUNRIEZ-UHFFFAOYSA-N 208.183 1.634 0 40 BDAB CCCc1cc(O)nc(-n2nc(C)cc2C)n1 35587903 DZTHJJDLAVXFBK-UHFFFAOYSA-N 232.287 1.937 0 40 BDAB Cc1cc(C)c2c(n1)oc1c(=O)n(C)cnc12 32124339 ZATDWVQQVBEYFN-UHFFFAOYSA-N 229.239 1.692 0 40 BDAB biogenic CC(C)(C)c1cn2c(n1)C[C@H](C(=O)O)CC2 74040130 VJKJECOUSYWXAU-MRVPVSSYSA-N 222.288 1.828 0 40 BDAB COc1ccccc1[C@@H]1CN(C)C[C@@H]1N 216434944 RBSOSCGVVTWKBK-QWRGUYRKSA-N 206.289 1.052 0 40 BDAB CCOC(=O)C(F)(F)[S@](=O)c1ccccc1 34753702 MHKAKYXJUSPELF-INIZCTEOSA-N 248.250 1.950 0 40 BDAB Cc1cc([C@H]2CCCN2C(=O)CO)ccn1 72382000 DVXZLPHCLLBYSY-LLVKDONJSA-N 220.272 1.046 0 40 BDAB C[C@@H]1CN(C(=O)Cc2ccccc2F)CCO1 32863442 XWPKAJFZMXKOGE-SNVBAGLBSA-N 237.274 1.616 0 40 BDAB CS[C@@H](C)C[C@H]1N[C@H](C(=O)O)CS1 35572318 PUXMAVZQHKAIDA-ACZMJKKPSA-N 221.347 1.244 0 40 BDAB c1cnc(N2CCOCC2)c([C@@H]2CCCCN2)c1 72216234 QTCZPIBEWSBKQO-ZDUSSCGKSA-N 247.342 1.733 0 40 BDAB Cc1nc(C2CCNCC2)cc(N(C)C)n1 72343753 UFNZGLAMHQMRFZ-UHFFFAOYSA-N 220.320 1.318 0 40 BDAB C[C@H](NC(=O)CS[C@H](C)C(=O)O)C1CC1 32745097 YHLIVGODCRZVBC-NKWVEPMBSA-N 231.317 1.107 0 40 BDAB CCCN1CCc2nc(NC#N)nc(C)c2C1 49474133 PLKORCWXAWHPPT-UHFFFAOYSA-N 231.303 1.446 0 40 BDAB C[C@H]1COCCN1C(=O)c1cccs1 40633989 OTTRHPRWGGDYCG-QMMMGPOBSA-N 211.286 1.609 0 40 BDAB C[C@@H](N)CN(C)c1cnnc2ccccc12 82592540 APOMUAPISQOARN-SECBINFHSA-N 216.288 1.413 0 40 BDAB c1ccc(-c2nc(Cn3cccn3)n[nH]2)nc1 40176252 UVUHEHITYNCGNO-UHFFFAOYSA-N 226.243 1.112 0 40 BDAB Cc1nn(C)cc1-c1nc(CN)cs1 84387425 KGDQEJPVOMDTIB-UHFFFAOYSA-N 208.290 1.311 0 40 BDAB C[Si](C)(C)c1cc(C(=O)O)nc(F)c1F 195957722 NPRPBBRUQDDLDV-UHFFFAOYSA-N 231.274 1.603 0 40 BDAB C1CCC(N2CCOC3(CCNCC3)C2)C1 96531556 QSVNKQSBOUJIIR-UHFFFAOYSA-N 224.348 1.383 0 40 BDAB C[C@H]1CCCCN1c1cc(C(N)=O)ccn1 95393567 LSPJPZHXBDFOGT-VIFPVBQESA-N 219.288 1.559 0 40 BDAB CC(C)c1nc([C@H]2CN(C(C)C)CCO2)no1 95958171 SAERDFWNUZRSGU-SNVBAGLBSA-N 239.319 1.975 0 40 BDAB COCc1nc2n(n1)[C@@H](c1ccco1)C[C@@H](C)N2 95475422 BLLQBITXBZRZDC-RKDXNWHRSA-N 248.286 1.811 0 40 BDAB Cc1cccc(C)c1NC(=S)C(N)=O 98175474 ZYFJZQUTMDXBQB-UHFFFAOYSA-N 208.286 1.528 0 40 BDAB CC(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CN(C)C[C@H]12 96205778 ALYLSJJLCMZMAI-UHIISALHSA-N 248.301 1.662 0 40 BDAB NC(=O)n1ccc2ccc(Br)nc21 238562558 ATUCVBGDDZYTGP-UHFFFAOYSA-N 240.060 1.726 0 40 BDAB CN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1 96184221 XEKPUNYYKRHQAB-WDEREUQCSA-N 236.340 1.667 0 40 BDAB FC(F)(F)c1ncccc1N1CCOCC1 95081253 UCTNBOSHIYXHIX-UHFFFAOYSA-N 232.205 1.937 0 40 BDAB c1cc([C@@H]2CCCN2Cc2cnccn2)ncn1 257342012 ZMSGLZUGYQWCLI-ZDUSSCGKSA-N 241.298 1.604 0 40 BDAB CCCCN(CCOC)C(=O)NC1CC1 69374529 KFZMVDCJYAMBPK-UHFFFAOYSA-N 214.309 1.607 0 40 BDAB CCOP(=O)(OCC)[C@@H](F)C(N)=O 36448885 NXSHKUWLHYYJBJ-RXMQYKEDSA-N 213.145 1.033 0 40 BDAB O=C(NCc1ccoc1)Nc1ccccn1 47089974 WZIHNPGIYQXIHH-UHFFFAOYSA-N 217.228 1.996 0 40 BDAB Brc1ccc([C@H]2CCNC2)nc1 83323825 OYPHFHWCDFUATD-ZETCQYMHSA-N 227.105 1.921 0 40 BDAB CNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 40460931 LBBBZTWXUGOHHP-UHFFFAOYSA-N 206.245 1.202 0 40 BDAB CN1CC[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C1 95347667 ZYSHANRYTYMJTR-MNOVXSKESA-N 240.347 1.948 0 40 BDAB O=C(c1c[nH]c2ccccc12)N1CCC[C@@H]1CO 42433727 PECDMTFUXHNIGO-SNVBAGLBSA-N 244.294 1.765 0 40 BDAB CC(=O)c1ccc2c(c1)[C@@H](O)[C@@H](C(C)(C)O)O2 13305756 XFIALOBGPJCAMB-NEPJUHHUSA-N 236.267 1.455 0 40 BDAB biogenic,in-vitro O=C(O)c1cnnn1Cc1ccccc1 20438782 VGHYXBIQQIKYEP-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB in-vitro Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)c(O)c1 12914144 VZDMHRBKEKXCBE-PHIMTYICSA-N 249.310 1.950 0 40 BDAB Cc1ccc(CS(=O)(=O)N2CCCC2)cc1 16578010 MIZFKDBOBNUEOI-UHFFFAOYSA-N 239.340 1.921 0 40 BDAB Cc1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1 19772568 GZJVTMVMILIYHD-LBPRGKRZSA-N 239.340 1.272 0 40 BDAB O=C1NCCC[C@@H]1Cc1cccc(F)c1 157319017 HRLJDIARJCRORV-SNVBAGLBSA-N 207.248 1.894 0 40 BDAB COC(=O)c1ccc(Cn2cccn2)cc1 12370539 VMCQOZFWPDOGLG-UHFFFAOYSA-N 216.240 1.718 0 40 BDAB in-vitro Cn1cnnc1S[C@H]1CCCCC1=O 35184231 XSSZXOKIXCDXJO-QMMMGPOBSA-N 211.290 1.419 0 40 BDAB COC[C@@H](C)NC(=O)/C=C/c1ccc(F)cc1 9595589 IZFSMBHUIGDLTE-VHODGJRUSA-N 237.274 1.990 0 40 BDAB O=C(c1cccc2cn[nH]c12)N1CCC[C@@H]1CO 154014880 UJHIOKKVRGQNEZ-SNVBAGLBSA-N 245.282 1.160 0 40 BDAB Cc1nc(C)c(C(=O)N[C@H]2CC[C@H]2O)s1 585297619 HRGIGVIPTBQQGE-JGVFFNPUSA-N 226.301 1.013 0 40 BDAB O[C@H]1CC[C@H]1Nc1cc(C2CC2)ncn1 585298285 SKYWUQNPISCHEW-SCZZXKLOSA-N 205.261 1.289 0 40 BDAB C[C@]1(C(=O)O)Oc2ccc(Cl)cc2NC1=O 32500641 CKCIPLICTOUCAD-JTQLQIEISA-N 241.630 1.514 0 40 BDAB CCOC(=O)C(=O)NCc1ccccc1F 20184837 MCZRROIBMKUYMC-UHFFFAOYSA-N 225.219 1.005 0 40 BDAB CCN1CCC(=O)N(C)c2ccccc21 268929 DKDCPZFYHPUIHO-UHFFFAOYSA-N 204.273 1.879 0 40 BDAB CO[C@H](C(=O)N1CCN[C@H](C)C1)c1ccccc1 88058874 SLDHIJNCYFZXOV-YPMHNXCESA-N 248.326 1.194 0 40 BDAB O=C(CCc1cccnc1)NCc1ccco1 47835956 LKBVUFNMXWARSB-UHFFFAOYSA-N 230.267 1.924 0 40 BDAB Cc1c(C(N)=O)cnn1-c1ccccc1 3163756 DFZXAAHLJJRATO-UHFFFAOYSA-N 201.229 1.280 0 40 BDAB CSc1nc(=O)n2cccc(C)c2n1 3134606 WGAWPEDAJWIZPM-UHFFFAOYSA-N 207.258 1.120 0 40 BDAB COc1cccc(/C=C2\NC(=S)NC2=O)c1 3163881 QCYHGNYIQKZWNZ-TWGQIWQCSA-N 234.280 1.040 0 40 BDAB CCSc1nc(C)cc(OCC(=O)OC)n1 531675 GAIBDSVHUUEIFM-UHFFFAOYSA-N 242.300 1.449 0 40 BDAB CC[C@@H]1CCCCN1c1ccc2nnnn2n1 24777613 GAOFGHAUXVIIHL-SECBINFHSA-N 232.291 1.288 0 40 BDAB Cc1ccc(C(=O)N[C@@H](C)C2CC2)cn1 25595329 DLQPRAZIFAQIDO-VIFPVBQESA-N 204.273 1.918 0 40 BDAB CCOC(=O)c1cnc(-c2ccncc2)nc1O 50103049 DOVJMJFNYVNXQZ-UHFFFAOYSA-N 245.238 1.421 0 40 BDAB Cc1ccc(Nc2c(O)[nH]cnc2=O)cc1C 8616132 WWWKCDOICZRDKY-UHFFFAOYSA-N 231.255 1.836 0 40 BDAB COC(=O)C(=O)CCCc1ccccc1 58002826 LHHUTFSBQNIGCM-UHFFFAOYSA-N 206.241 1.751 0 40 BDAB O=C(O)[C@@H]1CNC[C@@H]1c1ccccc1F 56958696 YVTADGCUSGBFIQ-RKDXNWHRSA-N 209.220 1.213 0 40 BDAB COc1ccc(NC(=O)N2CCNCC2)cc1 21968896 TYEFGSGQYJLMIT-UHFFFAOYSA-N 235.287 1.132 0 40 BDAB COC(=O)C[C@H]1CN(CC=C(C)C)CCO1 84671229 WCDGZNPVBJWDKK-NSHDSACASA-N 227.304 1.217 0 40 BDAB Cc1ncsc1C(=O)NC[C@@H](C)N(C)C 46745259 FHZFNXRCJBQYIX-SSDOTTSWSA-N 227.333 1.131 0 40 BDAB O=C(/C=C/c1ccccc1)O[C@@H]1CCOC1=O 3228372 UKPYQTYWZSBJKQ-XUIVZRPNSA-N 232.235 1.559 0 40 BDAB Cc1nn(C)c(C)c1CC(=O)NCc1ccoc1 48249107 QCMRIQCGBKUDFM-UHFFFAOYSA-N 247.298 1.489 0 40 BDAB O=C1C[C@H](c2ccccc2Cl)C(=O)N1 100291855 KOCVBWMJODDTDF-SSDOTTSWSA-N 209.632 1.470 0 40 BDAB CCc1ccc(Oc2ccc3nnnn3n2)cc1 12880894 JJFDGKZZBORRFT-UHFFFAOYSA-N 241.254 1.874 0 40 BDAB COCC(=O)Nc1ccc2[nH]c(C)nc2c1 48433290 FAZSJKCRMIIHSW-UHFFFAOYSA-N 219.244 1.456 0 40 BDAB O=C(N[C@H]1CCCc2occc21)c1cnccn1 12972815 KBLDYGDTMVRMOF-JTQLQIEISA-N 243.266 1.877 0 40 BDAB c1cnc2oc(C3CCNCC3)nc2c1 26460129 HJDIKEYLAZTQPB-UHFFFAOYSA-N 203.245 1.690 0 40 BDAB COc1cc2c(cc1O)C[C@H]1CC(=O)CCN1C2 24717627 JDDREZHWKGTQBD-NSHDSACASA-N 247.294 1.490 0 40 BDAB C[C@@H](N)[C@H]1CCCCN1C(=O)c1ccncc1 63193435 UOUPBGCZAGQZKH-ZYHUDNBSSA-N 233.315 1.424 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@H]2C1 83339324 LDCZQGWHLLGWAH-MNOVXSKESA-N 240.347 1.853 0 40 BDAB CCNC(=S)Nn1cnc2ccccc21 13685587 CHHOQTLDYJKTHM-UHFFFAOYSA-N 220.301 1.474 0 40 BDAB C[C@H](CN)NC(=O)OCc1ccccc1 39952283 GGFHGJCSVCTZJU-SECBINFHSA-N 208.261 1.260 0 40 BDAB in-vitro CCNC(=O)c1ccccc1NC(=O)C1CC1 14012880 YWLRTNZBLQRWLR-UHFFFAOYSA-N 232.283 1.785 0 40 BDAB CCN(Cc1ccccn1)Cc1ncc[nH]1 95411651 UDWVTOZIIOMEPV-UHFFFAOYSA-N 216.288 1.827 0 40 BDAB COc1ccc(C(=O)NC(C)(C)C)cc1N 20155896 ZGYVUXYKUMIFQV-UHFFFAOYSA-N 222.288 1.806 0 40 BDAB CCN(C[C@H]1CCCO1)C(=O)c1cc(C)n[nH]1 68243236 QKNJHFPHLYLKLA-SNVBAGLBSA-N 237.303 1.359 0 40 BDAB CC(=O)SCn1nnc2ccccc21 9667836 DQAAZQVVVRFAHF-UHFFFAOYSA-N 207.258 1.669 0 40 BDAB COc1ccc(-c2ccnn2C)cc1N 69019966 BBFIFTYNYQFKPI-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB C[C@@H]1CCCN([C@@H]2CN3CCC2CC3)C1 22455856 MDRYBUFXERNVDE-DGCLKSJQSA-N 208.349 1.813 0 40 BDAB CC(C)C[C@H](C)NC(=O)[C@]1(C)CCCN1 70618708 FKRKATBGXZXWFJ-JQWIXIFHSA-N 212.337 1.679 0 40 BDAB O=C(c1cncc(Cl)n1)N1CCCCC1 19092105 NOLGZCNSKBQBGM-UHFFFAOYSA-N 225.679 1.756 0 40 BDAB in-vitro O=C(N[C@H]1CC[C@H](C(=O)O)C1)c1cccs1 85006708 CGSRSBMPGZTZOV-YUMQZZPRSA-N 239.296 1.731 0 40 BDAB CC[C@@H](O)CN[C@@H](C)[C@H]1COc2ccccc21 97112614 ALQNMMYHBBMSAF-DMDPSCGWSA-N 235.327 1.912 0 40 BDAB CC(C)C[C@H](CO)NC(=O)c1cncc(F)c1 97230478 YWKOCMWLCDHUMS-LLVKDONJSA-N 240.278 1.358 0 40 BDAB O=C(O)/C=C/c1ccccc1OCCO 22011193 GWFVNLLQXBBBTB-AATRIKPKSA-N 208.213 1.156 0 40 BDAB CCOC(=O)c1c(Cl)cnn1CC(F)F 408717125 VYUXJHAEMLVHKV-UHFFFAOYSA-N 238.621 1.978 0 40 BDAB NC(=O)c1cc(Cl)cc(Cl)c1O 37594061 DUCPHOYOSFRQJX-UHFFFAOYSA-N 206.028 1.798 0 40 BDAB CCN[C@@](C)(C(=O)O)c1c(F)cccc1F 37181459 WRFJLWZFERNNFT-LLVKDONJSA-N 229.226 1.874 0 40 BDAB Cc1cccc(C)c1NC(=O)CNC1CC1 37386657 KUFDIURIZSYIHK-UHFFFAOYSA-N 218.300 1.994 0 40 BDAB CCOC(=O)C(F)(F)[C@H]1CCCNC1 217481517 KBJDIDKGPLYXQU-ZETCQYMHSA-N 207.220 1.184 0 40 BDAB CCN(CC)[C@@H](c1ccccc1)[C@@H](CN)CO 72210336 FYOOYRIPBTWIDE-KBPBESRZSA-N 236.359 1.637 0 40 BDAB NC[C@@H](CO)[C@H](c1ccccc1)N1CCCCC1 72210328 KGTXLTAWHMNUME-GJZGRUSLSA-N 248.370 1.781 0 40 BDAB CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H](O)CN 72207829 CDFMLBYKFFGCGO-ZJUUUORDSA-N 244.335 1.096 0 40 BDAB CC(C)NC(=O)CN1C[C@@H](C)C[C@H](C)C1 32652060 MEIFIRYMCCHMPB-QWRGUYRKSA-N 212.337 1.489 0 40 BDAB c1cnc(N2CCN(C3CCCC3)CC2)nc1 74271796 ZUTPBKAGMGXHLX-UHFFFAOYSA-N 232.331 1.541 0 40 BDAB CC(=O)Nc1ccc2c(ccc[n+]2C)c1 72193706 NGAPLNRRUMBXRW-UHFFFAOYSA-O 201.249 1.623 0 40 BDAB Cc1cc(CNc2cn(C)nc2C)n(C)n1 227488741 ISZAHKHZJHTBOY-UHFFFAOYSA-N 219.292 1.383 0 40 BDAB CN(C(=O)c1cnn(C)c1)C1CCCC1 40488846 JAYYDEPLIDDIND-UHFFFAOYSA-N 207.277 1.435 0 40 BDAB N[C@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1 138644279 XPPMDYURPXXBHC-KGLIPLIRSA-N 216.328 1.651 0 40 BDAB c1cc2c(nc1N1CCNCC1)CCCC2 45354604 OHJFBSROVXQKFQ-UHFFFAOYSA-N 217.316 1.370 0 40 BDAB in-vivo COc1cccc([C@@H]2OC(=O)C[C@H]2C(=O)O)c1 85394571 NWRRCEUNHOEQGO-KOLCDFICSA-N 236.223 1.384 0 40 BDAB COC(=O)[C@@]12C[C@@H]1C(=O)c1ccc(OC)cc1O2 85392944 HAFRCXKTFRPVGY-NOZJJQNGSA-N 248.234 1.202 0 40 BDAB COc1cc(N(C)C[C@@H]2CCCCO2)ncn1 269183856 VGZMHIVYZVTHQB-JTQLQIEISA-N 237.303 1.491 0 40 BDAB CCS(=O)(=O)Cc1c(N)ccc2nc[nH]c12 96532843 WPPMDERODITZSV-UHFFFAOYSA-N 239.300 1.080 0 40 BDAB CC(C)N1CC[C@@H](S[C@@H]2CCO[C@@H]2C)C1=O 96484262 KUPPAURVHJWCIB-GMTAPVOTSA-N 243.372 1.906 0 40 BDAB CCS(=O)(=O)C[C@H](N)c1cccc(C)c1 96524761 FWCHQTLEIBUFBV-NSHDSACASA-N 227.329 1.430 0 40 BDAB O=C1Nc2cc(F)ccc2C12CCNCC2 98213843 QAOOQANQSMZXMN-UHFFFAOYSA-N 220.247 1.399 0 40 BDAB OCCSCCSCCSCCO 96662575 VZYIKHZFVOUXKE-UHFFFAOYSA-N 242.431 1.171 0 40 BDAB in-vitro O=C(C1CC1)N1CCC2(CCCN2)CC1 96049367 VUTQIYQPWVJJIL-UHFFFAOYSA-N 208.305 1.141 0 40 BDAB O[C@H]1CCc2cnn(Cc3ccccn3)c2C1 333523995 ZYGXGDOSBDWACH-LBPRGKRZSA-N 229.283 1.176 0 40 BDAB CC(C)Cn1c(O)nc(Cl)c(Cl)c1=O 96524094 ZSLDCONYJXXFHR-UHFFFAOYSA-N 237.086 1.912 0 40 BDAB CCn1cc(CN(C)CCCCN)c(C)n1 96523776 LIPAHDLUADJXPD-UHFFFAOYSA-N 224.352 1.382 0 40 BDAB CC(=O)[C@@H]1CCN(C(=O)c2ccco2)C1 253472251 KXAIKJPAMMRKQG-SECBINFHSA-N 207.229 1.331 0 40 BDAB COCCNCc1cnn(CC(F)F)c1C 256052445 NIWUYQYCTAVOIY-UHFFFAOYSA-N 233.262 1.193 0 40 BDAB O=C1CC[C@H](C(F)(F)F)N1C1CCNCC1 256052483 NMNPMZZJTALZAZ-MRVPVSSYSA-N 236.237 1.292 0 40 BDAB CCCC[C@@H](C)C(=O)N(C)[C@H](C)C(N)=O 252491305 LLJVFIKSBGSGGH-RKDXNWHRSA-N 214.309 1.145 0 40 BDAB CCn1ncc2c1C[C@H](C(N)=S)CCC2 575423487 FODTYFXWYQVVRR-MRVPVSSYSA-N 223.345 1.684 0 40 BDAB CO[C@@H]1CCOC2(C1)CN(C(=O)[C@@H]1C[C@@H]1C)C2 585093690 AYCZRPDQFRNMEF-HBNTYKKESA-N 239.315 1.049 0 40 BDAB c1cncc(O[C@@H]2CSC3(CNC3)C2)c1 585104291 GTQNJYLINMUVHF-JTQLQIEISA-N 222.313 1.308 0 40 BDAB Cc1cc(N)ccc1-n1nnnc1C(C)C 50308807 DTMAIXUUNDLRBU-UHFFFAOYSA-N 217.276 1.676 0 40 BDAB in-vitro Clc1cc(OC[C@@H]2CCCNC2)ncn1 40434306 OBGYCCYWHUFYJW-MRVPVSSYSA-N 227.695 1.508 0 40 BDAB in-vitro COCCOCC(=O)N[C@H]1CCC[C@H](C)C1 40498920 ZDJNDSNOWOFKTB-QWRGUYRKSA-N 229.320 1.344 0 40 BDAB CCOC(=O)N1CCN(C(=O)[C@@H](C)CC)CC1 40488051 YGZHWEMUCACIKX-JTQLQIEISA-N 242.319 1.333 0 40 BDAB Cc1ncsc1C(=O)NC[C@@H]1CCCO1 40529608 CKQZYHKSXAINCB-QMMMGPOBSA-N 226.301 1.360 0 40 BDAB O=C1CCN(Cc2cccc(F)c2)CC1 87555560 ZFEZKLXZZLRZTD-UHFFFAOYSA-N 207.248 1.991 0 40 BDAB in-vitro COC(=O)C12CC3C[C@@H](C1)C(O)[C@@H](C3)C2 106901123 HWVZUHZRMUARMJ-UXKSWWDRSA-N 210.273 1.347 0 40 BDAB in-vitro COc1ccc(/C=C2/CCNC2=O)cc1 17379508 PBERPURCNYNNSA-NTMALXAHSA-N 203.241 1.599 0 40 BDAB in-vitro CCCCc1c(OC)nc(OCC)oc1=O 5713637 OXFZTEHKUDJURO-UHFFFAOYSA-N 227.260 1.785 0 40 BDAB CC(=O)c1cnc(N2CCOCC2)s1 16322066 ONDPYLJMVWWKFR-UHFFFAOYSA-N 212.274 1.182 0 40 BDAB COCCOP(=O)(N1C[C@H]1C)N1C[C@H]1C 16991334 ZPAOKIUSUPWWDD-DDMJHGPLSA-N 234.236 1.166 0 40 BDAB O=Cc1cccc(O[C@H]2CCOC2=O)c1 19833059 QWGKOPGVCFMGQU-JTQLQIEISA-N 206.197 1.193 0 40 BDAB NC[C@@H](c1cccc(Cl)c1)N1CCOCC1 19262497 HQLHXIXXZOMPMB-LBPRGKRZSA-N 240.734 1.672 0 40 BDAB in-vitro NC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 19791604 GLDXINQVIRUDHL-UHFFFAOYSA-N 240.477 1.723 0 40 BDAB in-vitro CC[C@H](CO)NC(=O)c1sc(C)nc1C 35201990 IIGCSOXXCITOFR-MRVPVSSYSA-N 228.317 1.261 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)[C@H]1C2 20285997 GMFUILAFZFPFJH-JGVFFNPUSA-N 211.261 1.585 0 40 BDAB C[C@](N)(Cc1ccccc1Cl)C(=O)O 41227218 MJNHUQQBLNCQJY-JTQLQIEISA-N 213.664 1.685 0 40 BDAB C=CC(=O)OCCC(C)CCOC(=O)C=C 34064907 IQGIEMYBDGDBMR-UHFFFAOYSA-N 226.272 1.861 0 40 BDAB in-vitro Cc1ccsc1CNC(=O)c1cnccn1 25997640 OCVXFMUQSNNOJJ-UHFFFAOYSA-N 233.296 1.777 0 40 BDAB O=C1N[C@@]2(CCSC2)Nc2ccccc21 9741302 MKMCKAWWXFTUAQ-LLVKDONJSA-N 220.297 1.675 0 40 BDAB NC(=O)[C@H]1CCCN1Cc1ccccc1Cl 302741868 LHLIYXQAISYDAZ-LLVKDONJSA-N 238.718 1.790 0 40 BDAB Cc1nc(C)c(C(=O)N[C@@H]2CC[C@@H]2O)s1 585297620 HRGIGVIPTBQQGE-SFYZADRCSA-N 226.301 1.013 0 40 BDAB CCCC(=O)NCc1cn2ccccc2n1 28833582 GISKGTQYDUHRHU-UHFFFAOYSA-N 217.272 1.751 0 40 BDAB OCCOCCNc1cnc2ccccc2n1 52076610 JFTWRBJWIUOBKO-UHFFFAOYSA-N 233.271 1.051 0 40 BDAB CC(C)C(=O)NCc1ccnc(N2CCCC2)c1 32905539 WDWJLKZYEQFOCB-UHFFFAOYSA-N 247.342 1.954 0 40 BDAB Fc1cccc2c(-n3cccn3)ncnc12 41495731 IEXQNRDLDMSWCV-UHFFFAOYSA-N 214.203 1.955 0 40 BDAB CCOC(=O)NCCC(=O)Nc1cccnc1 42378765 RMNKANBINISVPS-UHFFFAOYSA-N 237.259 1.156 0 40 BDAB CCN(CC)C(=O)Nc1ccc2c(c1)nnn2C 479346 XDHOJMRRSRYXRT-UHFFFAOYSA-N 247.302 1.842 0 40 BDAB CC(C)OC(=O)N[C@@H](C(=O)O)C(C)C 34434789 BOEQBJGCRDSQAI-SSDOTTSWSA-N 203.238 1.230 0 40 BDAB N[C@H](Cc1ccsc1Cl)C(=O)O 83285773 PPKLROFQLFUYPS-RXMQYKEDSA-N 205.666 1.356 0 40 BDAB Cc1nc(N2CCOCC2)nc2c1CCCC2 1398557 HKOTVCZTGRULLL-UHFFFAOYSA-N 233.315 1.500 0 40 BDAB O=C(Nc1cccnc1-n1cccn1)C1CC1 25013028 VDFLTKKNGMKANQ-UHFFFAOYSA-N 228.255 1.616 0 40 BDAB CCOC(=O)CCC(=O)N1CCc2ccccc21 2697813 YTMPPLAKDQKOFM-UHFFFAOYSA-N 247.294 1.919 0 40 BDAB COC(=O)c1cc(C(C)=O)cc(C(=O)O)c1 3132694 WGXMUNJAWJAHDB-UHFFFAOYSA-N 222.196 1.374 0 40 BDAB Nc1ccc(/C=C/C(=O)O)cc1/C=C/C(=O)O 3844939 PUHVMNCGIAWEDX-BUSIMMOISA-N 233.223 1.464 0 40 BDAB c1ccc(C2=N[C@H]3CSC[C@@H]3O2)cc1 1506245 CGYFXQUFPOYHHK-UWVGGRQHSA-N 205.282 1.947 0 40 BDAB CCCS(=O)(=O)NCC1(CCO)CCCC1 74974658 JCGVJQVAYPHZGT-UHFFFAOYSA-N 249.376 1.259 0 40 BDAB Cc1cccc(NC[C@@H]2CCCCN2)n1 44493346 JXCPUNPITQXVFL-NSHDSACASA-N 205.305 1.944 0 40 BDAB OCC1(NC[C@H]2C[C@H]3C=C[C@H]2C3)CCOCC1 102685676 MCHHVLUDGJROQR-RWMBFGLXSA-N 237.343 1.330 0 40 BDAB O=C1CC[C@]23C=C[C@]4(CCC(=O)[C@@H]4[C@H]12)O3 103935267 LXEYRUHNCGAFLD-USZNOCQGSA-N 204.225 1.022 0 40 BDAB COc1ccc2c(c1)CN(C(C)=O)CC2 57407699 QKOFZEAHFMCOAU-UHFFFAOYSA-N 205.257 1.600 0 40 BDAB c1cnc(-c2noc([C@@H]3CCCCN3)n2)nc1 36814780 CWBQBSJQFNMMIS-QMMMGPOBSA-N 231.259 1.341 0 40 BDAB in-vitro COCCNC(=O)[C@H]1C[C@@H]1c1ccccc1 2765963 SZBYQPWAECPKOL-NEPJUHHUSA-N 219.284 1.553 0 40 BDAB CCn1c(S)nc(=O)c2c(C)cc(C)nc21 12394876 AIRQBJQNEUVBLH-UHFFFAOYSA-N 235.312 1.717 0 40 BDAB Cc1cccc(CCC(=O)NCC(=O)N(C)C)c1 48421035 AKNMQBIADCINSP-UHFFFAOYSA-N 248.326 1.132 0 40 BDAB C[C@]1(C(=O)O)CCN(C(=O)[C@H]2CC=CCC2)C1 62912939 FFTXYJSSNUKPPE-GWCFXTLKSA-N 237.299 1.666 0 40 BDAB C[C@H]1SC[C@H](C(=O)O)N1C(=O)OC(C)(C)C 38528906 IGLUKFNPDYXRDD-RNFRBKRXSA-N 247.316 1.770 0 40 BDAB Cc1ccc(Nc2nc(=O)c(C)n[nH]2)cc1F 5009576 SVOLTPICUOQXTO-UHFFFAOYSA-N 234.234 1.664 0 40 BDAB Clc1cccc2c1CCN1CCNC[C@@H]21 19788477 PCJHIOJAJRVRMN-LBPRGKRZSA-N 222.719 1.842 0 40 BDAB Cc1noc(C)c1CCC(=O)Nc1ccn(C)n1 14899706 DORRIJXHKMFXIF-UHFFFAOYSA-N 248.286 1.596 0 40 BDAB COC(=O)CN(CCc1ccccc1)C(C)=O 90499794 QPCFHALAAKOBAB-UHFFFAOYSA-N 235.283 1.251 0 40 BDAB CC[C@H]1CN(C(=O)c2cc(C)on2)CCO1 69323448 AYPVYZKHQHBHGJ-VIFPVBQESA-N 224.260 1.234 0 40 BDAB CC(=O)Oc1cc(N)c(Cl)cc1C(=O)O 26893730 XKVPFYNXMPITFU-UHFFFAOYSA-N 229.619 1.546 0 40 BDAB COC(=O)[C@@]12CCC[C@@H]1CN(Cc1cc[nH]n1)C2 97084964 RGCFPWAAAUUQPS-ZWNOBZJWSA-N 249.314 1.185 0 40 BDAB N=C(N)NCc1ccc(F)cc1Cl 72329879 WTIITEFBBUDTOU-UHFFFAOYSA-N 201.632 1.462 0 40 BDAB CCCCNC(=O)Nc1nncs1 28225514 BVWCCDMROJTJSG-UHFFFAOYSA-N 200.267 1.460 0 40 BDAB C[C@@]1(C(=O)O)CCCN(C(=O)C2CCCC2)C1 62868189 NTFGBZRLUKVZCK-CYBMUJFWSA-N 239.315 1.890 0 40 BDAB O=c1[nH]cnn1-c1ccc(Br)cc1 26423765 MYPBFEVHSZDWPP-UHFFFAOYSA-N 240.060 1.323 0 40 BDAB O=C(O)c1ccn(-c2cccc(F)c2)n1 34957527 AXDRYXSIVKHKKA-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB CC(=O)[C@@H](CCC(N)=O)c1ccccc1 3163540 FOENFKSWAXHHAW-LLVKDONJSA-N 205.257 1.625 0 40 BDAB biogenic COc1cc2c(c(OC)c1OC)CNCC2 3651054 GOBKARNYNSWQFZ-UHFFFAOYSA-N 223.272 1.358 0 40 BDAB biogenic Cc1cc(C(F)(F)F)nn1CC(=O)NC(C)C 32611139 MGGBCVKOPHKSHN-UHFFFAOYSA-N 249.236 1.735 0 40 BDAB Cc1cccc(N2C(=O)CCS2(=O)=O)c1 31773269 RHFXOPIPSICJKI-UHFFFAOYSA-N 225.269 1.062 0 40 BDAB CCOC(=O)C(F)(F)Sc1nccn1C 217575550 RITRIFQJNFHBAL-UHFFFAOYSA-N 236.243 1.668 0 40 BDAB O=C(CC[C@H]1CCCNC1)N1CCCCC1 36757354 FODMZFCCZFAMDT-GFCCVEGCSA-N 224.348 1.779 0 40 BDAB C[C@H](N)C(=O)N(C)Cc1nccc2ccccc12 79422196 HKFMSTLHOMZFSA-JTQLQIEISA-N 243.310 1.540 0 40 BDAB CSc1nnnn1-c1ccc(C)cc1 39105527 AKZHHHONENUVER-UHFFFAOYSA-N 206.274 1.693 0 40 BDAB CCOC(=O)[C@H](CN)[C@](C)(CC)N1CCCC1 72210434 DDUUSFCOUXACEG-AAEUAGOBSA-N 242.363 1.389 0 40 BDAB Cc1cc(S(=O)(=O)N(C)C)cnc1Cl 72220863 CPCYQTTYGRYVAK-UHFFFAOYSA-N 234.708 1.294 0 40 BDAB COC(=O)[C@H](N)CSC(=O)c1ccccc1 31938543 URMGJDUHFXBVIE-SECBINFHSA-N 239.296 1.060 0 40 BDAB O[C@H]1CCN(Cc2ccc(F)cc2F)C1 38538944 FUUQUDAXTKSJOL-JTQLQIEISA-N 213.227 1.531 0 40 BDAB CCc1nnc2sc(-c3ccnn3C)nn12 36612508 XQJIQDQUVKWYKD-UHFFFAOYSA-N 234.288 1.149 0 40 BDAB N[C@@H](C(=O)O)c1ccc(F)c(F)c1F 39712906 YRRPRLBVWKKJLS-SSDOTTSWSA-N 205.135 1.188 0 40 BDAB C=Cc1ccc(N2CCOCC2)nc1C 72224607 OBXBKTURLDAWDZ-UHFFFAOYSA-N 204.273 1.870 0 40 BDAB COCCN1CCC[C@@H]1c1cncc(C)n1 72357056 ZJZQUAUILANNCL-GFCCVEGCSA-N 221.304 1.568 0 40 BDAB CCOC(=O)c1conc1[C@@H](O)c1cccnc1 504332789 ASJAXLUGAJRHFR-NSHDSACASA-N 248.238 1.328 0 40 BDAB COc1ccc(Cl)cc1C[C@@H](OC)C(=O)O 213161950 SQRAJDHZNVPXRU-SNVBAGLBSA-N 244.674 1.991 0 40 BDAB O=C(O)c1cc(=O)[nH]n1-c1cccc(Cl)c1 214270058 IWZNLTHLMHCNRJ-UHFFFAOYSA-N 238.630 1.517 0 40 BDAB CC1(C)OCC[C@H]1NCC1(O)CCSCC1 378862957 UPVYPQTWQBUMKY-SNVBAGLBSA-N 245.388 1.402 0 40 BDAB NCC1(Cc2cccnc2)CCOCC1 85652890 KBWYRJHHCXQTSE-UHFFFAOYSA-N 206.289 1.380 0 40 BDAB Cc1noc(C)c1CN1CCC[C@H](O)C1 41579917 MIDHUCAZYJONRD-JTQLQIEISA-N 210.277 1.248 0 40 BDAB O=C(OC[C@H]1CCCNC1)C1CCCC1 42769348 RXAGCAYKSKXETD-JTQLQIEISA-N 211.305 1.719 0 40 BDAB COCCNCc1cnn(C(C)C)c1C 80073399 QLDBUAVRTHZQGJ-UHFFFAOYSA-N 211.309 1.508 0 40 BDAB CN(C)c1ccc(N)cc1C(=O)NC(C)(C)C 40292148 YMNXSKVMSIWVGT-UHFFFAOYSA-N 235.331 1.863 0 40 BDAB CCCCNc1ccc(N)cc1C(=O)NC 225452902 IFYYOIQMAFDCHS-UHFFFAOYSA-N 221.304 1.840 0 40 BDAB C[C@H]1[C@H](C(=O)O)CC(=O)N1c1ccccc1 84399825 YHQRDMJIMOWCMU-WCBMZHEXSA-N 219.240 1.513 0 40 BDAB O=C(O)c1cc(C(=O)O)c2ccc(F)cc2n1 199806582 CBLIRJURPBDLNN-UHFFFAOYSA-N 235.170 1.770 0 40 BDAB OCCN(C[C@H]1COc2ccccc2O1)C1CC1 48065502 HVTNANVHJNGBOX-LBPRGKRZSA-N 249.310 1.283 0 40 BDAB Cc1noc(CCNC(=O)C[C@@H]2C=CCC2)n1 64315374 LGYQWHJOHCCBQG-SNVBAGLBSA-N 235.287 1.393 0 40 BDAB CCOc1cc(N)ccc1[C@@H]1CCNC(=O)C1 199777150 VIISPWFRUNJPOR-SECBINFHSA-N 234.299 1.661 0 40 BDAB CN1CCC[C@@H](Oc2ccncc2N)C1 96526674 DALQVUQLIZHRTO-SECBINFHSA-N 207.277 1.137 0 40 BDAB CCCOc1ccc(C)cc1CNCCO 95094934 QRFKQTYTOLJUIR-UHFFFAOYSA-N 223.316 1.866 0 40 BDAB Cc1ccc(C(=O)N2CC[C@H]3NC(=O)CC[C@@H]32)o1 96056454 LYRGGDNBBCZUCU-ZJUUUORDSA-N 248.282 1.081 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)c3cnccn3)C[C@H]2O1 96046239 SDMOBRWYKOBTPR-JFGNBEQYSA-N 247.298 1.116 0 40 BDAB CCOC(=O)C1CN(Cc2ccccc2)C1 95829849 FMTYFFUHYLYKLH-UHFFFAOYSA-N 219.284 1.682 0 40 BDAB O=C(OCc1ccccc1)N1CCC2(CNC2)C1 98181551 UJALRZQHRXFXRD-UHFFFAOYSA-N 246.310 1.619 0 40 BDAB CC(C)=CCCNC(=O)N1CCC[C@H]1CO 252511266 ZVOYSYQBRVYRLR-NSHDSACASA-N 226.320 1.509 0 40 BDAB CC(=O)OCC(=O)c1ccc(F)c(C)c1 382685669 FFTJMWZWZAUUOJ-UHFFFAOYSA-N 210.204 1.880 0 40 BDAB O=C1CC[C@]2(CCCN(Cc3cc[nH]n3)C2)O1 585282219 BUIDITSKVMHGOR-LBPRGKRZSA-N 235.287 1.081 0 40 BDAB Cc1noc([C@H]2CCN(C(=O)C(C)(C)C)C2)n1 72361336 KPABGLYOPPHSHQ-VIFPVBQESA-N 237.303 1.740 0 40 BDAB Cc1nc(CN2CCC[C@H](O)C2)cs1 47915924 DNSABIYNYHMPDK-JTQLQIEISA-N 212.318 1.408 0 40 BDAB CC[C@](O)(C(=O)O)C1CCSCC1 86187000 PSQMWZWKRYEGFZ-SECBINFHSA-N 204.291 1.355 0 40 BDAB CCc1nc2ccccc2n1Cc1nnn[nH]1 95178214 HVZPOQSTFRFORG-UHFFFAOYSA-N 228.259 1.160 0 40 BDAB CN1CCC[C@@H](C(=O)NC2CCCC2)C1 82303883 DKYFMUSEJJXKKZ-SNVBAGLBSA-N 210.321 1.387 0 40 BDAB CC(=O)NCCCNC[C@H]1CCCC[C@@H]1C 97086467 HEUUAYFTZUWFKI-WCQYABFASA-N 226.364 1.929 0 40 BDAB Cc1ccnc(N2C[C@@H]3CN(C4CC4)C[C@H]3C2)n1 585383972 QFECVEUBLBPJJK-RYUDHWBXSA-N 244.342 1.315 0 40 BDAB Cn1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2 211578179 BGPAUQFUQRYHED-UHFFFAOYSA-N 238.291 1.253 0 40 BDAB CCOC(=O)CCOc1ccccc1N 1671013 UZPLWSBVJIFPKK-UHFFFAOYSA-N 209.245 1.601 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)CC(F)(F)F 16159315 TWAWKELJYPDHJO-RXMQYKEDSA-N 213.199 1.608 0 40 BDAB COc1ccc(-c2cc(N)ccn2)cn1 21987490 FFMVNQMHDUMYMA-UHFFFAOYSA-N 201.229 1.734 0 40 BDAB Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1N 21959525 IEHYRVIRCDGOET-QWRGUYRKSA-N 248.326 1.827 0 40 BDAB CSc1nccc(N2CC[C@H](CF)C2)n1 2298032379 ZFXJUXUQQWSZEK-MRVPVSSYSA-N 227.308 1.994 0 40 BDAB Cc1ccccc1C(=O)N1CCC[C@H](C(=O)O)C1 11891264 NZNGCRSZKVBYOS-NSHDSACASA-N 247.294 1.932 0 40 BDAB CC(=O)N[C@H]1CCC=C1C1=CCC[C@H]1NC(C)=O 12403032 HRNCVHIAMNKLCR-OKILXGFUSA-N 248.326 1.436 0 40 BDAB CNc1nccc([C@@H]2CCCCN2C(C)=O)n1 205702349 MWYXDSCKLKGNOT-NSHDSACASA-N 234.303 1.592 0 40 BDAB Cn1cc(Br)c(CCC(=O)O)n1 20328732 LMCHQMQCQBILJW-UHFFFAOYSA-N 233.065 1.200 0 40 BDAB CC[C@H](C)C1(CC)C(=O)N(C)C(=O)N(C)C1=O 5599237 GDYZVNWWINOYGP-QMMMGPOBSA-N 240.303 1.479 0 40 BDAB NCCCc1c(O)nc(N)nc1-c1ccccc1 8582188 MGMOJOXTRYQASQ-UHFFFAOYSA-N 244.298 1.323 0 40 BDAB in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)c2nccnc2N)C1 12741968 AWHSHUCNVSCRQV-RKDXNWHRSA-N 234.303 1.177 0 40 BDAB COc1ccc2cncc(C(=O)O)c2c1 77259432 DCMWWVQGWYKJQS-UHFFFAOYSA-N 203.197 1.942 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(N)C1 91305065 FZURJTVFRKRXMA-KWQFWETISA-N 212.293 1.345 0 40 BDAB CC(C)(C)CNC[C@H]1CCS(=O)(=O)C1 41051464 TZNJLVYYZMBHGE-SECBINFHSA-N 219.350 1.057 0 40 BDAB NC[C@H](O)Cc1cccc(Br)c1 41252127 LNSPBZACGBMYHQ-SECBINFHSA-N 230.105 1.311 0 40 BDAB CS(=O)(=O)NCC1(c2ccccc2)CC1 41531789 DDKBCKPWIPDDOV-UHFFFAOYSA-N 225.313 1.267 0 40 BDAB CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 4795510 RHFHIRIZGUBNHQ-RGOKHQFPSA-N 223.272 1.036 0 40 BDAB C[C@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12 35270117 XRIARWQZLGCQDM-GXSJLCMTSA-N 245.330 1.392 0 40 BDAB CCN(CC)C(=O)Cc1cccc(N)c1 20155009 HDUSIWCFLGALTK-UHFFFAOYSA-N 206.289 1.680 0 40 BDAB CCc1c(C(=O)O)nnn1-c1cccc(N)c1 32937843 QRYFTINPHMKNBZ-UHFFFAOYSA-N 232.243 1.110 0 40 BDAB in-vitro O=C1CCC[C@H]2Nc3ncnc(Cl)c3O[C@@H]12 550734 NYTQYHCWNBFMNE-IYSWYEEDSA-N 239.662 1.425 0 40 BDAB Cc1cc(=O)oc(C)c1C(=O)NCC(C)C 506126 IVORYTKOGGLZTK-UHFFFAOYSA-N 223.272 1.642 0 40 BDAB C[C@@H](Cn1ccnc1)NC(=O)C1CCC1 42511568 KVUGUTQYXWFLLI-VIFPVBQESA-N 207.277 1.188 0 40 BDAB CC(=O)c1c(C)n(O)c2ccc(C)cc2[n+]1=O 103962443 DHOWLMVUKKOKBT-UHFFFAOYSA-N 233.247 1.613 0 40 BDAB Cc1cc(C)nc(N2CCC[C@@H](O)C2)n1 24052833 GFCWVJLQHUEQMH-SNVBAGLBSA-N 207.277 1.055 0 40 BDAB O=C(N[C@H]1CCCCNC1=O)c1cccs1 34218288 VOAWODTXCVDGEM-QMMMGPOBSA-N 238.312 1.147 0 40 BDAB O=C(NC[C@@H]1CCCO1)c1ccncc1F 78057186 WLHDSVHGBWUCTH-QMMMGPOBSA-N 224.235 1.130 0 40 BDAB O=C(NC[C@@H]1CCOC1)N1CCc2ccccc21 43228787 HXKGXLBELUURNW-NSHDSACASA-N 246.310 1.795 0 40 BDAB Nc1nc(N)c2c(n1)CN(Cc1ccccc1)C2 1698245 WEPYXNZERLMONG-UHFFFAOYSA-N 241.298 1.157 0 40 BDAB Cc1ccc(NC(=O)C(=O)O)cc1Cl 2379867 KPSXEELXNOOFIG-UHFFFAOYSA-N 213.620 1.672 0 40 BDAB COCCCNC(=O)[C@@H](C)NC1CCCCC1 34938498 KKLXZCQWUHFYDZ-LLVKDONJSA-N 242.363 1.450 0 40 BDAB CCCOc1ccc(CN[C@@H](C)C(N)=O)cc1 35148813 NAGRBZXDQGPRAG-JTQLQIEISA-N 236.315 1.439 0 40 BDAB COc1ccc(-c2cc(=O)[nH]cn2)cc1 26420675 PDXQDTVTMJFNNX-UHFFFAOYSA-N 202.213 1.446 0 40 BDAB COC[C@H](O)CN[C@H]1c2ccccc2C[C@@H]1C 108115501 LLJQEETWRSFNIQ-ZKYQVNSYSA-N 235.327 1.517 0 40 BDAB CCOC(=O)[C@H]1CNCC[C@H]1c1ccccc1 26500789 KKESSUGZTMZMJU-STQMWFEESA-N 233.311 1.943 0 40 BDAB O=C(NCc1nc2ccccc2[nH]1)[C@@H]1CCCO1 8025542 JGDZBEUSNYOJEM-NSHDSACASA-N 245.282 1.358 0 40 BDAB Cc1cnc(NC(=O)c2cnccn2)s1 8762626 AYPABHGOBZUZAR-UHFFFAOYSA-N 220.257 1.494 0 40 BDAB C/C=C/C(=O)N(CCC)[C@H](CC)C(=O)N(C)C 1999289 CYZWCBZIBJLKCV-OALRPVAKSA-N 240.347 1.668 0 40 BDAB in-man COC(=O)C(C)(C)CN[C@@H]1CC[C@@H](C)C1 96005935 JGCUQQWTFCIAMA-NXEZZACHSA-N 213.321 1.964 0 40 BDAB COC[C@@H](N[C@H](C)C(=O)N(C)C)c1ccco1 96013878 DTHUSHMKCYUEIO-NXEZZACHSA-N 240.303 1.033 0 40 BDAB C[C@H]1COCCN1Cc1noc(-c2ccco2)n1 58210821 IZOGOKIANKNNCH-VIFPVBQESA-N 249.270 1.550 0 40 BDAB COC(=O)c1ccc(C(=O)NC2CC2)s1 27800952 ODJYFLBKGRZKRU-UHFFFAOYSA-N 225.269 1.427 0 40 BDAB CC(C)(C)NCC(O)CNC(C)(C)C 2168030 ICBMTPLNKKNYEX-UHFFFAOYSA-N 202.342 1.124 0 40 BDAB O=C(Nc1ccon1)[C@H]1CC=CC[C@H]1C(=O)O 28225447 YPJGYFWCFUVDGT-JGVFFNPUSA-N 236.227 1.280 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)c1cccnc1 46860996 WEPBXSXUGLYOFL-LBPRGKRZSA-N 247.342 1.686 0 40 BDAB O=C(O)C1=NO[C@H](c2cccc(F)c2)C1 12399095 ZCNZQAKXRVSUJS-VIFPVBQESA-N 209.176 1.728 0 40 BDAB Cc1cc(C(=O)OCC(=O)NC(C)C)c(C)o1 3311901 JVJUUBFILFQNME-UHFFFAOYSA-N 239.271 1.578 0 40 BDAB Cc1nnc(CN2C[C@H](C)C[C@@H](C)C2)o1 48343664 CXMDNISBVQOHSM-RKDXNWHRSA-N 209.293 1.856 0 40 BDAB COC(=O)CCn1c(=O)sc2ccccc21 66442655 BQLJXYIXNSXXPF-UHFFFAOYSA-N 237.280 1.626 0 40 BDAB O=C(O)[C@H]1C[C@H]1C(=O)N1Cc2ccccc2C1 50911339 FECVBULPMRJBKV-MNOVXSKESA-N 231.251 1.250 0 40 BDAB O=C(NC1CC1)c1c(O)c2ccccc2[nH]c1=O 13126379 IQHVDPCJUIPWTE-UHFFFAOYSA-N 244.250 1.126 0 40 BDAB O=C(O)c1ccc(CCNC(=O)C2CC2)cc1 13442508 PUYAYHGERRTVNS-UHFFFAOYSA-N 233.267 1.454 0 40 BDAB CNC(=O)c1ccc(-n2cccc2)nc1 39225875 VSKLWEINILCAJA-UHFFFAOYSA-N 201.229 1.232 0 40 BDAB O=C(Nc1ncnc2nc[nH]c12)c1cccs1 6093591 AARNVVCHOMHOPP-UHFFFAOYSA-N 245.267 1.667 0 40 BDAB in-vitro COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1 20134339 SNDDUUFBKLSGCP-UHFFFAOYSA-N 246.222 1.144 0 40 BDAB Cc1csc(CNC[C@H]2CCCO2)n1 4298840 LYSRGWCTNHIBCS-SECBINFHSA-N 212.318 1.720 0 40 BDAB in-vitro Cc1n[nH]c(C)c1NC(=O)NCc1ccccn1 65403833 CPQQTXMTJNIGLG-UHFFFAOYSA-N 245.286 1.743 0 40 BDAB Cc1cc(C)nc(N2CCC(N)CC2)n1 4512135 DWPFDWXZPNBMHO-UHFFFAOYSA-N 206.293 1.021 0 40 BDAB CCOC(=O)c1cnc(N2CCCC2)nc1C 14607445 HBPLIWYGKBUPOK-UHFFFAOYSA-N 235.287 1.562 0 40 BDAB Cn1cnnc1[C@@H]1CCCN1C(=O)C1CCCC1 72357218 UVDGIGMWVOVFQX-NSHDSACASA-N 248.330 1.669 0 40 BDAB Brc1nc2nccnc2s1 307251119 QFMILHXGWWSNEL-UHFFFAOYSA-N 216.063 1.849 0 40 BDAB COc1ccc(C)cc1CNCCCO 7736210 LDVMJFVKKSOHGS-UHFFFAOYSA-N 209.289 1.476 0 40 BDAB CC(=O)N1CCCCC[C@H]1C1CCNCC1 68589832 PGPPWUWWIXVYRC-ZDUSSCGKSA-N 224.348 1.777 0 40 BDAB O=C(O)C[S@@](=O)c1ccc(Cl)cc1 8637869 BGQBJZGWNGYNEP-ZDUSSCGKSA-N 218.661 1.532 0 40 BDAB in-vitro C[C@@H]1CCN(c2cnc(C(=O)O)cn2)C1 70582466 IPICYFUQZKSXHH-SSDOTTSWSA-N 207.233 1.021 0 40 BDAB CCCn1cc(N[C@H](C)CCn2cncn2)cn1 95991575 YVHHQRCNNDWDBA-LLVKDONJSA-N 248.334 1.775 0 40 BDAB COC(=O)c1cc(=O)c2ccc(OC)cc2[nH]1 26898527 MUJXVVHLAUTTHP-UHFFFAOYSA-N 233.223 1.323 0 40 BDAB C[C@@H](N[C@H](CO)Cc1ccccc1)C(C)(C)O 87818708 PTLAKGDQDRLRSN-YPMHNXCESA-N 237.343 1.339 0 40 BDAB Cc1cc(F)cc(NC(=O)[C@H]2CCNC2)c1 85731207 WMOBKNUVZFWOJZ-VIFPVBQESA-N 222.263 1.682 0 40 BDAB Cc1cccc(Cn2cc(C(=O)O)ccc2=O)c1 20014906 DTLRUXZBNXLKRC-UHFFFAOYSA-N 243.262 1.903 0 40 BDAB Cc1cc(C)nc(OC[C@@H]2CCCN2)n1 51865865 YRBMQGUWPWGRNX-JTQLQIEISA-N 207.277 1.224 0 40 BDAB C[C@H]1[C@@H](CN)CN1C(=O)OC(C)(C)C 307402002 JQGCIJZZYBZQOY-YUMQZZPRSA-N 200.282 1.201 0 40 BDAB CN(C1CC1)[C@@H]1CCCC[C@@H]1NCC(=O)O 79419815 YXUKLOBWSFZEGE-WDEREUQCSA-N 226.320 1.066 0 40 BDAB CC(C)CNC(=O)c1n[nH]cc1Cl 32611217 OLPBIDIPAIYIGE-UHFFFAOYSA-N 201.657 1.449 0 40 BDAB O=C(NC1CCC(F)(F)CC1)[C@@H]1CCOC1 335767733 WSAVGRDXPCNTAB-MRVPVSSYSA-N 233.258 1.717 0 40 BDAB Cc1nnc(C2CCN(c3ncccn3)CC2)o1 72357230 RBAQLOLAERVMJX-UHFFFAOYSA-N 245.286 1.552 0 40 BDAB NCCN(Cc1ccccc1F)C1CC1 32012031 ZIZSKJPHVBTJCK-UHFFFAOYSA-N 208.280 1.749 0 40 BDAB COCCNC(=O)N(Cc1cccnc1)C1CC1 78408638 DHLSGBXNAMBUHX-UHFFFAOYSA-N 249.314 1.402 0 40 BDAB CCCCOc1cccc(C[C@H](N)C(=O)O)c1 33623455 JGHLRVLYOOBTSS-LBPRGKRZSA-N 237.299 1.820 0 40 BDAB CC(C)CCC[C@@H](O)[C@H]1C[C@H](CO)OC1=O 72319873 DRHZNTAKNLCGTI-GMTAPVOTSA-N 230.304 1.098 0 40 BDAB biogenic,in-vitro COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1CO 218686407 CSNKOBURIIYQGA-NOZJJQNGSA-N 220.268 1.728 0 40 BDAB CC(C)c1nccc(CN(C)Cc2ncc[nH]2)n1 71776494 MBEBZZQSWCLLJI-UHFFFAOYSA-N 245.330 1.955 0 40 BDAB C[C@H]1CCCCN1C(=O)[C@@H](C)n1cccn1 32765585 UFXAACBWQLOZPN-WDEREUQCSA-N 221.304 1.845 0 40 BDAB CC(=O)N1CC[C@@H](c2cc(N(C)C)cc(C)n2)C1 72386359 FSBIFESCFSWAAO-GFCCVEGCSA-N 247.342 1.792 0 40 BDAB CCNC(=O)NC[C@H]1CCCN1c1ccccc1 211119555 GMCOSQWRXHPSKL-CYBMUJFWSA-N 247.342 1.975 0 40 BDAB Cc1n[nH]c(C)c1CCC(=O)N1CCCCC1 72240450 ASJBSNJASZRFNC-UHFFFAOYSA-N 235.331 1.972 0 40 BDAB COCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 78727826 PSDBBDUEYWSLDV-SECBINFHSA-N 248.282 1.397 0 40 BDAB O=C(O)[C@@H](O)c1cc(Br)cs1 41678737 BUKLZQPNTIHSGH-YFKPBYRVSA-N 237.074 1.629 0 40 BDAB C[C@H]1CCCCN1C(=O)c1c(N)cnn1C 83745007 HSAYHTNPRJLSEQ-QMMMGPOBSA-N 222.292 1.017 0 40 BDAB COc1ccccc1-n1cccc1CO 223735262 XJKFPOJMVJUCOM-UHFFFAOYSA-N 203.241 1.978 0 40 BDAB CCN(C(=O)c1ccnn1C)c1cccnc1C 225542653 FFAWFYNQMLCPDL-UHFFFAOYSA-N 244.298 1.790 0 40 BDAB CC[C@@H](O)CNC(=O)c1ccccc1NC 229997982 DYYMZVZRTVKPBI-SECBINFHSA-N 222.288 1.229 0 40 BDAB COC[C@@H](C)NC(=S)Nc1ccncc1 225179011 ZRGFXNXPMOKOBY-MRVPVSSYSA-N 225.317 1.403 0 40 BDAB CC(C)(C)c1cc(CN2CCNCC2)n[nH]1 82652022 YRIMIWTXHQCPAT-UHFFFAOYSA-N 222.336 1.112 0 40 BDAB CCOC(=O)c1nc(-c2cccc(OC)c2)n[nH]1 85385668 KDZQHRZDGPSARD-UHFFFAOYSA-N 247.254 1.657 0 40 BDAB Nc1nc([C@@H](N)c2ccc(Cl)cc2)n[nH]1 95534052 QHMRXHVJQWYKRG-ZETCQYMHSA-N 223.667 1.088 0 40 BDAB Cc1c(Br)ccnc1CO 95642613 ZKKRJUOSVKZULD-UHFFFAOYSA-N 202.051 1.645 0 40 BDAB CN1c2c(ccc3ncccc23)N[C@H]1N 95931663 XIUWZKRCAXXUKG-LLVKDONJSA-N 200.245 1.339 0 40 BDAB Cn1cnc([C@@H](N)c2ccc(F)cc2)n1 95533371 NVHPOESOHSLZJJ-VIFPVBQESA-N 206.224 1.002 0 40 BDAB CCOCC(=O)N1CCC[C@H]1c1ccncn1 257323015 WIJWJAMUKJFANI-NSHDSACASA-N 235.287 1.177 0 40 BDAB COC(=O)[C@@H]1COc2cccc3[nH]cc(c23)C1 352067598 JPXSGKYRCUCABW-VIFPVBQESA-N 231.251 1.892 0 40 BDAB CO[C@@](C)(CNC(C)=O)c1ccccc1F 96123417 MTFGOBSPSWUNAK-LBPRGKRZSA-N 225.263 1.823 0 40 BDAB O=c1[nH]c2cccc(Cl)c2c(=O)n1C1CC1 164336793 VKYIEYNIOBRLQO-UHFFFAOYSA-N 236.658 1.678 0 40 BDAB CCNC(=O)Nc1cc(C(=O)O)ccc1C 36949219 MXIMXNYSIRGJOC-UHFFFAOYSA-N 222.244 1.835 0 40 BDAB CC(C)(C)OC(=O)Nc1snnc1C(=O)O 74941998 WYKTXOLUZGWCFQ-UHFFFAOYSA-N 245.260 1.583 0 40 BDAB in-vitro COC(=O)[C@H](C)CC(=O)NCCc1ccccc1 84636791 OCLXFAATTMBFIO-LLVKDONJSA-N 249.310 1.545 0 40 BDAB Nc1nn([C@H]2CCCCO2)c2cccnc12 95631156 AAXRPEKVTDJXGX-SECBINFHSA-N 218.260 1.713 0 40 BDAB Cc1nsc(C(=O)N2C[C@H](C)O[C@@H](C)C2)n1 96098443 YRIKKFKEYSHFJP-BQBZGAKWSA-N 241.316 1.096 0 40 BDAB CC(C)C[C@@H](O)CNC(=O)CC1CCC1 95417431 IYWULCMPLJXGMA-LLVKDONJSA-N 213.321 1.700 0 40 BDAB CC(C)(C)OC(=O)N[C@@]12CCNC[C@H]1C2 106185013 UVXQLUZASNYBCQ-LDYMZIIASA-N 212.293 1.263 0 40 BDAB CO[C@@H]1CCN(c2ncc(Cl)cn2)C1 238958779 YFZBWZAGDRPODR-MRVPVSSYSA-N 213.668 1.355 0 40 BDAB CC(C)N(C)[C@H]1CC[C@H](NCC(=O)O)CC1 242390175 ACCKOIBVQPZXOE-XYPYZODXSA-N 228.336 1.312 0 40 BDAB COc1ccc2nc3n(c(=O)c2c1)CCC3 12899885 KICFYWQSRNQHSW-UHFFFAOYSA-N 216.240 1.351 0 40 BDAB biogenic S=c1[nH]ncn1NCc1cccs1 5997608 RYFXVWFQCBHPJG-UHFFFAOYSA-N 212.303 1.746 0 40 BDAB CCCc1cc([C@H]2CCCN2CC(=O)O)no1 12397343 RVXOYBWSQFDESG-LLVKDONJSA-N 238.287 1.849 0 40 BDAB CCNC(=O)Cc1csc(NC(=O)OC)n1 12880787 MKGBJMYTSSVGJM-UHFFFAOYSA-N 243.288 1.000 0 40 BDAB C[C@@H]1CN(C(=O)C2CCCC2)C[C@@H](C)O1 16580595 NQKSHIJAEHLCDX-NXEZZACHSA-N 211.305 1.812 0 40 BDAB O=C(Nc1ccc(Cl)cc1)N1CCNCC1 19811185 NEMZGGVOBLEPTO-UHFFFAOYSA-N 239.706 1.777 0 40 BDAB in-vitro CC(=O)Nc1nc(C)c(Br)c(O)n1 19881354 BUYVFMVZVMKHOT-UHFFFAOYSA-N 246.064 1.212 0 40 BDAB O=C(c1ccccn1)N1C[C@H]2C[C@H]1CS2 575606043 ALOXCYQSOOGSBN-DTWKUNHWSA-N 220.297 1.412 0 40 BDAB c1nc(C2CCC2)cc(N2C[C@H]3C[C@H]2CO3)n1 585149255 BFMSAMQVWMCDJM-WDEREUQCSA-N 231.299 1.722 0 40 BDAB CN(C)CCCN1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 4721586 ILVRZDGATWCZSB-KPWCQOOUSA-N 220.360 1.692 0 40 BDAB O=C(Nc1ccccn1)[C@@H]1CCc2[nH]cnc2C1 225509857 ZZDYNPDXNQAMPB-SECBINFHSA-N 242.282 1.548 0 40 BDAB COc1c(N)ncnc1N1CCC[C@@H](C2CC2)C1 656188660 NRZGNELXJKPHBE-SNVBAGLBSA-N 248.330 1.694 0 40 BDAB O=C(O)c1cnn(CCC(F)(F)F)c1 70914195 LMCXKNYGYVZXQL-UHFFFAOYSA-N 208.139 1.534 0 40 BDAB in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@@]1(C(=O)O)C2 219330706 DPGUEWVPLHCLQO-UFBFGSQYSA-N 241.287 1.861 0 40 BDAB CN1CCCC[C@H]1COc1cnccn1 585654434 HXPXYPRWXFMLKP-JTQLQIEISA-N 207.277 1.340 0 40 BDAB CNC(=O)CN(C)[C@H]1CCCc2ccccc21 15261663 VIXGBSFOSDWJKQ-ZDUSSCGKSA-N 232.327 1.742 0 40 BDAB CN(C1CCCCC1)S(=O)(=O)N1CCCC1 40050351 DLACWNIRHGCAMN-UHFFFAOYSA-N 246.376 1.592 0 40 BDAB Cn1cnc2c(NC3CCCC3)ncnc21 5203 LZMRVYPPUVMKOI-UHFFFAOYSA-N 217.276 1.718 0 40 BDAB in-vivo CC1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 40461077 OWZATCSEXBXEGH-LBPRGKRZSA-N 240.347 1.014 0 40 BDAB COc1ccc(CNC(=O)C=C(C)C)cn1 40489511 XFIDSCRZAAIHPN-UHFFFAOYSA-N 220.272 1.673 0 40 BDAB COc1ccccc1CNC(=O)c1cnns1 40554589 IVONWPONSBMDFI-UHFFFAOYSA-N 249.295 1.477 0 40 BDAB CNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2 32675612 VZYHZKYFEIDVBK-UHFFFAOYSA-N 234.299 1.838 0 40 BDAB CN(C)C(=O)[C@H]1CCCN1Cc1ccccc1 32851145 UVOJHBQPQYICBE-CYBMUJFWSA-N 232.327 1.739 0 40 BDAB O=C(O)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 21924093 NNMFHYLZRLDOPL-NSHDSACASA-N 246.266 1.696 0 40 BDAB CCCC(=O)[C@@H]1C(=O)CC(C)(C)[C@@H]1C(=O)OC 22342183 MBSIMLSUBVYWFJ-MNOVXSKESA-N 240.299 1.760 0 40 BDAB C[C@H]1CN(Cn2c(=O)oc3ccccc32)CCO1 24529107 PMBBVZWGBXWLLX-JTQLQIEISA-N 248.282 1.273 0 40 BDAB COc1ccc(OC)c([C@@H]2CNC(=O)C2)c1 465064 AVQZXPFEFVIZGV-QMMMGPOBSA-N 221.256 1.307 0 40 BDAB O=C(O)[C@@H](C=C(Cl)Cl)N1CCOCC1 1684806 ONDWBKATNYEQLT-ZCFIWIBFSA-N 240.086 1.091 0 40 BDAB CCN1CCN(C(=O)c2cccc(F)c2)CC1 796956 JHUXHRVLHWUMQM-UHFFFAOYSA-N 236.290 1.603 0 40 BDAB CCC[C@@]1(C)OC[C@@H](COC(C)=O)O1 1677874 VECLAGXGZKJGKV-ZJUUUORDSA-N 202.250 1.481 0 40 BDAB CCC[C@H]1CC=CCC12C(=O)NC(=O)NC2=O 1707350 UAXHMOQIGLPVBS-QMMMGPOBSA-N 236.271 1.105 0 40 BDAB C[C@H](Sc1nnc(S)s1)C(=O)O 2506720 ZFPMEDPHSLEAQZ-REOHCLBHSA-N 222.316 1.392 0 40 BDAB CN(C)Cn1nnn(-c2ccccc2)c1=S 3043462 QIQRKNYHUGLQEP-UHFFFAOYSA-N 235.316 1.317 0 40 BDAB CC(=O)NC(=O)N[C@@H](C)c1ccccc1 2194359 DHZHPWCSTAZVSO-QMMMGPOBSA-N 206.245 1.593 0 40 BDAB COCCOCCOc1ccc(C=O)cc1 45285620 QBLWGIVLCXPANU-UHFFFAOYSA-N 224.256 1.541 0 40 BDAB in-vitro NC(=O)CN1CCC(CCc2ccccc2)CC1 11154916 BUKKHEZEQVRMQB-UHFFFAOYSA-N 246.354 1.817 0 40 BDAB O=C(OCc1ccccn1)c1ccc(O)cc1O 36725330 HEOKFTDBWMYUMA-UHFFFAOYSA-N 245.234 1.850 0 40 BDAB COc1ccc(CCCCN)cc1OC 11596980 WOXHHASCNASPMA-UHFFFAOYSA-N 209.289 1.985 0 40 BDAB Cc1ccc(N2CCC[C@H](C(=O)O)C2)nn1 11568011 JLYCQNXYBQSYSI-VIFPVBQESA-N 221.260 1.086 0 40 BDAB CON(C)C(=O)c1ccc(C(F)(F)F)nc1 59584484 CMJMGCWBSBHUKA-UHFFFAOYSA-N 234.177 1.734 0 40 BDAB O=C(/N=c1\nc2ccccn2s1)c1ccco1 12360584 JSUVJPVVZYFEKE-ACCUITESSA-N 245.263 1.730 0 40 BDAB Cc1ccc(CN2CC[C@@H]3NC(=O)C[C@H]32)s1 107251462 KRRHHNIMYDBJNW-WDEREUQCSA-N 236.340 1.519 0 40 BDAB COCc1nn(C)c(N)c1-c1cccc(OC)c1 26512000 CHDXSJVKUWULQF-UHFFFAOYSA-N 247.298 1.824 0 40 BDAB CCOCCCOC(=O)[C@H]1CCCCN1CC 95962717 XMKRZEIKDCDMGL-GFCCVEGCSA-N 243.347 1.831 0 40 BDAB Nc1nccnc1C(=O)OCc1ccccc1 6096401 VXRGDNBJXWLGIY-UHFFFAOYSA-N 229.239 1.416 0 40 BDAB O=C1NCCCC[C@@H]1Nc1nc2ccccc2o1 49980293 HFIRXIFFMAYVKC-JTQLQIEISA-N 245.282 1.908 0 40 BDAB COc1nc(NC(=O)CCC2CCC2)n[nH]1 96497131 BKECQFRFFKSOBB-UHFFFAOYSA-N 224.264 1.332 0 40 BDAB OCC[C@H]1CCN(Cc2cccnc2)C1 96424552 JCTUMQILLNXMBO-LLVKDONJSA-N 206.289 1.286 0 40 BDAB Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1 4949419 UCPCNLOLCYTUOE-UHFFFAOYSA-N 218.212 1.172 0 40 BDAB Cc1ccc(CN[C@H](C)Cn2cncn2)o1 67504958 NXXRRAQBORNYEM-SECBINFHSA-N 220.276 1.358 0 40 BDAB C[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1 16493226 NTBOHHLBLHQGHF-NSHDSACASA-N 242.278 1.811 0 40 BDAB C[C@H](OCC1CC1)C(=O)Nc1cccc(CO)c1 95447689 NHKSJIWAAGLZFN-JTQLQIEISA-N 249.310 1.933 0 40 BDAB CC(C)c1noc([C@H](C)SC[C@H](O)CO)n1 95407570 GRDNQHIXKJZALY-JGVFFNPUSA-N 246.332 1.340 0 40 BDAB c1ncn(C[C@@H]2CCCN2Cc2cscn2)n1 69512529 RKVZAYJELUEMII-NSHDSACASA-N 249.343 1.399 0 40 BDAB C[C@@H]1CCC[C@@H]1N(CCS(C)(=O)=O)C1CC1 95457133 VLKWLIZUPIGMJR-PWSUYJOCSA-N 245.388 1.684 0 40 BDAB CC(C)(N)c1nccc(C(F)(F)F)n1 70948550 YPBCGXKAVVKCHN-UHFFFAOYSA-N 205.183 1.689 0 40 BDAB c1ccc(-c2noc([C@@H]3COCCN3)n2)cc1 83072902 KMOCWRDCLWMNIS-JTQLQIEISA-N 231.255 1.398 0 40 BDAB CC(=O)CC(=O)Nc1cc(F)ccc1F 19409180 RWWLODYEFSGXNQ-UHFFFAOYSA-N 213.183 1.882 0 40 BDAB OCCc1ncccc1Br 66309381 BDJSNRLFNWEOMN-UHFFFAOYSA-N 202.051 1.379 0 40 BDAB CC[C@@H]1CN(CCOC(=O)N(C)C)CCS1 97109164 YGOGDMUBVIFPFJ-SNVBAGLBSA-N 246.376 1.512 0 40 BDAB CCc1nnc(CN[C@H](CO)c2ccccc2)o1 97238540 MWFDKTGFRNQKOO-LLVKDONJSA-N 247.298 1.455 0 40 BDAB CCOc1ccc(C(=O)Nc2nncn2C)cc1 97379603 PUCFANDFOPGUBX-UHFFFAOYSA-N 246.270 1.466 0 40 BDAB O=C1N[C@H](c2cc[nH]n2)Nc2ccc(Cl)cc21 76065162 NHJPFEUJKFLUFT-SNVBAGLBSA-N 248.673 1.917 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)c1ncccn1 62021837 RWLOGECKZJDMNY-UHFFFAOYSA-N 243.222 1.458 0 40 BDAB Cn1c(Cl)nc(-c2ccncc2)cc1=O 67172322 QUBIWSDNYCMADB-UHFFFAOYSA-N 221.647 1.496 0 40 BDAB NC(=O)c1cc(-c2ccc(F)cc2)on1 123206141 DEFOMZKXDLSVAY-UHFFFAOYSA-N 206.176 1.580 0 40 BDAB Cc1cccc(OCc2cn(CC(=O)O)nn2)c1 218820084 APRPBBGROBCUFL-UHFFFAOYSA-N 247.254 1.250 0 40 BDAB CC(=O)N1CCO[C@H](c2cccc(N(C)C)n2)C1 72381529 NHSZDPPUUUWVQV-LBPRGKRZSA-N 249.314 1.067 0 40 BDAB CCNCc1nc2ccsc2c(=O)[nH]1 36644189 GHZWIBAQIJKVNI-UHFFFAOYSA-N 209.274 1.094 0 40 BDAB CN1CCC(c2ccnc(NCCO)c2)CC1 72386578 BJOLFKPUYXFBOH-UHFFFAOYSA-N 235.331 1.295 0 40 BDAB COc1ccc(CN(CCO)C2CC2)cc1 70125192 VJXFSNFJFJIFRG-UHFFFAOYSA-N 221.300 1.652 0 40 BDAB O=C(Nc1cccc(F)c1)c1cccc[n+]1[O-] 46085431 NKBRZUXENUFNKV-UHFFFAOYSA-N 232.214 1.711 0 40 BDAB CNC(=O)Cn1ccc(=O)c2c(C)cc(C)cc21 225753107 HGXPZMZCOGATJL-UHFFFAOYSA-N 244.294 1.364 0 40 BDAB COc1cccc(-c2cnn(C)c2N)c1 42413663 DBRSAXTWXIAOFA-UHFFFAOYSA-N 203.245 1.678 0 40 BDAB Cn1ncc2c(O)cc(C(C)(C)C)nc21 225814404 BLYRBIWNVGEWKA-UHFFFAOYSA-N 205.261 1.971 0 40 BDAB Cc1cc(F)ccc1S(=O)(=O)N(C)C 41091190 GAOCLGKEYXJJBM-UHFFFAOYSA-N 217.265 1.384 0 40 BDAB C[C@H]1CN2C[C@@H](c3ccccn3)N=C2S1 222555607 COZOJRKRZATEGP-WPRPVWTQSA-N 219.313 1.930 0 40 BDAB CC[C@H](C(=O)OC)N1C[C@@H](C)O[C@H](C)C1 35655759 KKMJLMSDDAULKG-OPRDCNLKSA-N 215.293 1.047 0 40 BDAB CCN1C(=O)[C@@H](N)[C@@H]1c1cccc(Cl)c1 96526038 NXIYHXGQDZAUOL-UWVGGRQHSA-N 224.691 1.571 0 40 BDAB C[C@@H]1CCC[C@@H](C(=O)NCc2cccc(=O)[nH]2)C1 95992224 YNPYQZVVURVQQJ-GHMZBOCLSA-N 248.326 1.817 0 40 BDAB CCn1cc(CN(C)C[C@@H]2CCCN2)c(C)n1 96523704 QVAFMCSSNALYFU-ZDUSSCGKSA-N 236.363 1.395 0 40 BDAB CONC(=O)NC[C@H](C)c1cccc(C)c1 96421404 DRGDVYPNIDYCLU-JTQLQIEISA-N 222.288 1.959 0 40 BDAB CCOC(=O)c1nnn2c(Cl)cccc12 95635230 RNDPAASLTGBNMJ-UHFFFAOYSA-N 225.635 1.559 0 40 BDAB CC(C)(C)OC(=O)N1CCC/C1=C\C(=O)O 96528440 KMAOLPOHPBAGQH-BQYQJAHWSA-N 227.260 1.986 0 40 BDAB Cc1ccccc1CC(=O)NC(C)(C)CC(N)=O 97374577 SDOBRRNQRIXSMS-UHFFFAOYSA-N 248.326 1.308 0 40 BDAB CNC(=O)[C@@]1(NC(C)=O)CCCc2ccccc21 96403635 CYADNASXTCXDRH-CQSZACIVSA-N 246.310 1.100 0 40 BDAB Cc1nn(C)c(C)c1CCN(C)CCCCN 96523771 XNNLHGAXZWKOIS-UHFFFAOYSA-N 238.379 1.250 0 40 BDAB Fc1cccnc1N[C@H]1CO[C@]2(CCNC2)C1 96072660 FQFHPHPQJXWYRC-BXKDBHETSA-N 237.278 1.154 0 40 BDAB O=C(CO)c1ccc(F)c(Br)c1 96373496 ZQOSRHMIZKCOAI-UHFFFAOYSA-N 233.036 1.763 0 40 BDAB CC(C)Oc1nn(C)cc1Br 256052102 LXPPCGMJKJGNRB-UHFFFAOYSA-N 219.082 1.970 0 40 BDAB COC(=O)CCCN(C)C(=O)c1ccoc1 51769375 ADRHELIHKCBRIH-UHFFFAOYSA-N 225.244 1.305 0 40 BDAB Nc1nc2cc3c(cc2s1)OCCO3 254825 IURPFIBKOPUBIT-UHFFFAOYSA-N 208.242 1.650 0 40 BDAB in-vitro COc1c(F)cccc1C(=O)COC(C)=O 394683670 DQJBXRHVWRHBMC-UHFFFAOYSA-N 226.203 1.580 0 40 BDAB c1noc2c1[C@H]1CC[C@@H](C2)C12OCCO2 575425633 VEDICVKXYNHNKS-IONNQARKSA-N 207.229 1.467 0 40 BDAB CC(C)Cn1nnnc1-c1ccncc1O 685938217 LUGSOXBSJZVTIT-UHFFFAOYSA-N 219.248 1.097 0 40 BDAB c1ccc2c(c1)CC(NCc1ncc[nH]1)C2 70646268 BAOFGLOXTWANNL-UHFFFAOYSA-N 213.284 1.667 0 40 BDAB O=C(NCCNc1cnccn1)[C@H]1CC=CCC1 32818955 OIFAJFANLQIPEU-NSHDSACASA-N 246.314 1.361 0 40 BDAB COC(=O)[C@@H](CC(C)C)NC(=O)C1CCC1 35152881 RFCQUKGJJQJQEN-SNVBAGLBSA-N 227.304 1.490 0 40 BDAB COC(=O)[C@H](N)c1c(C)cc(C)cc1C 37459761 DJDAFKBODCDJLO-LLVKDONJSA-N 207.273 1.785 0 40 BDAB in-vitro CCC[C@H](C)C(=O)N[C@@H](C)CC(=O)O 37457915 SPNJJVNKEQUYTK-YUMQZZPRSA-N 201.266 1.402 0 40 BDAB COC(=O)C[C@H](NC(N)=O)c1ccccc1C 73506844 OKNTXZZNDLOOGE-JTQLQIEISA-N 236.271 1.268 0 40 BDAB O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@H]1CC=CCC1 75161475 ZTFDKIGUDOUVCL-WDEREUQCSA-N 248.326 1.222 0 40 BDAB C[C@@H]1CN(C(=O)NC2CCCCC2)CCO1 40635385 RVWRHNQYCGAZQP-SNVBAGLBSA-N 226.320 1.749 0 40 BDAB Nc1cc(F)ccc1S(=O)(=O)C(F)(F)F 88064483 WBIQRFHLENJDLR-UHFFFAOYSA-N 243.181 1.701 0 40 BDAB CN(Cc1nccn1C)C(=O)NCc1ccco1 95348640 RMYSTHBETQIPMO-UHFFFAOYSA-N 248.286 1.355 0 40 BDAB COc1cccc([C@@H](CNC(=O)C2CC2)OC)c1 96389684 SWWGXCMRUISHBS-CYBMUJFWSA-N 249.310 1.909 0 40 BDAB O=C(O)c1cc(O)n(-c2ccc(F)cc2F)n1 42411232 ANSCYOUWDAQPGP-UHFFFAOYSA-N 240.165 1.554 0 40 BDAB C[C@H](NCCCn1cccn1)[C@@H]1CCCOC1 95468516 DMGVYWFEIWNYTB-QWHCGFSZSA-N 237.347 1.678 0 40 BDAB CC(C)c1noc(N[C@@H]2C[C@H]3CC[C@@H]2O3)n1 96468205 KVDAYCBYXXWUME-HLTSFMKQSA-N 223.276 1.925 0 40 BDAB Cc1cc(O)cc(=O)n1Cc1nc(C(C)C)no1 1547200849 LCBSTNYNAWUQAH-UHFFFAOYSA-N 249.270 1.417 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@@]2(C[C@@H]2CN)C1 211084284 HISLSWCCTVAXLZ-ZWNOBZJWSA-N 240.347 1.982 0 40 BDAB COC1CN(c2cc(C)nc(C3CC3)n2)C1 341510034 XUJQWFXCUDFWRD-UHFFFAOYSA-N 219.288 1.497 0 40 BDAB Oc1nnc(C2CC2)n1C[C@H]1CCCO1 585652090 WJUKRLDCBIWLKO-MRVPVSSYSA-N 209.249 1.040 0 40 BDAB Clc1ccc(OC[C@@H]2CNCCO2)cc1 11587419 ILWYNRKIVGWHEG-NSHDSACASA-N 227.691 1.707 0 40 BDAB Cc1cccc(/C=C2\NC(=S)NC2=O)c1 12485349 DQMRBVDTXCFXGB-TWGQIWQCSA-N 218.281 1.340 0 40 BDAB CCCNC(=O)c1ccc(N2CCCC2=O)cc1 13015277 COQMBKWDTYFVKJ-UHFFFAOYSA-N 246.310 1.953 0 40 BDAB CN1CCC[C@H]1CCNC(=O)OC(C)(C)C 16697179 QEVQEWQGMDZNTH-JTQLQIEISA-N 228.336 1.995 0 40 BDAB CC(=O)Nc1nnc2c(n1)[nH]c1ccccc12 16971012 VPIMHCPXINXEJT-UHFFFAOYSA-N 227.227 1.465 0 40 BDAB Cc1ccccc1CN[C@@H]1CCS(=O)(=O)C1 19899717 JORNZJMCIHKUAD-GFCCVEGCSA-N 239.340 1.272 0 40 BDAB CCN(CC)C(=O)N1C[C@@H](C)O[C@H](C)C1 4834484 HZYUVHVFMAOIPM-NXEZZACHSA-N 214.309 1.557 0 40 BDAB Cc1cnn(CCN2C[C@@H]3CCC[C@H]3C2)c1 334207442 LFJNMMYSWBCWQP-STQMWFEESA-N 219.332 1.923 0 40 BDAB NC[C@@H]1C[C@H](F)CN1c1nccc2occc12 842289621 FSJPHRSHKCRSFJ-IUCAKERBSA-N 235.262 1.703 0 40 BDAB COC(=O)C(=O)c1cc(OC)ccc1Cl 260332055 ZBLQEYDLIWUFLK-UHFFFAOYSA-N 228.631 1.704 0 40 BDAB COC(=O)Nc1ccc(CC(=O)NC2CC2)cc1 13715941 ULFHSNDPQCIGFY-UHFFFAOYSA-N 248.282 1.686 0 40 BDAB O=C(NC1CC1)C1CCN(c2ccncc2)CC1 33128951 WCFRPIGFYLBIDH-UHFFFAOYSA-N 245.326 1.577 0 40 BDAB NC[C@@H]1CCN(C(=O)c2cc(F)ccc2F)C1 50245977 PWESOBJONXACJJ-QMMMGPOBSA-N 240.253 1.386 0 40 BDAB Cc1ccccc1C(=O)N1CCC(CN)CC1 20182481 SUGNEXXHSVKGRP-UHFFFAOYSA-N 232.327 1.806 0 40 BDAB O=C(NC1=NCCS1)c1cccs1 66703 OUGRZEREDSEDGA-UHFFFAOYSA-N 212.299 1.581 0 40 BDAB CCN(CCO)c1ccc(Br)cn1 40453156 AKEIEGQLTCSZMP-UHFFFAOYSA-N 245.120 1.663 0 40 BDAB CN(CC(=O)NC1CC1)Cc1ccc(F)cc1 40460642 KECXMNFKGDMWBN-UHFFFAOYSA-N 236.290 1.536 0 40 BDAB C[C@H](N)[C@H]1CCN(Cc2ccccc2)C1 34061594 MVLOUNCMDFCYHO-AAEUAGOBSA-N 204.317 1.856 0 40 BDAB in-vitro O=C(CN1CCCCCCC1)N1CCOCC1 42975734 ZCHWFIMOWGKAFD-UHFFFAOYSA-N 240.347 1.111 0 40 BDAB Cc1ccccc1C(=O)N(C)[C@H]1CCN(C)C1=O 78840724 WHCQAYAERBKVCG-LBPRGKRZSA-N 246.310 1.298 0 40 BDAB CN(C)C[C@@]1(C)Cc2ccsc2[C@H]1O 1615697 FQCISXOVQQDYON-GHMZBOCLSA-N 211.330 1.906 0 40 BDAB Cc1noc(C)c1C(=O)Nc1n[nH]c(C(C)C)n1 79495264 ONOXDUYQOHMCFR-UHFFFAOYSA-N 249.274 1.785 0 40 BDAB CN(Cc1ccco1)Cc1nnnn1C1CC1 44071050 OGBHPVUWQPARTB-UHFFFAOYSA-N 233.275 1.233 0 40 BDAB COC(=O)[C@@H](O)c1ccccc1Br 50974550 YMDUHSJVKGJWQW-QMMMGPOBSA-N 245.072 1.656 0 40 BDAB O=C1O[C@H]2C=CC=CC2=C[C@@H]1C(=O)C(F)(F)F 100502994 HOESXULNIOQUOK-SFYZADRCSA-N 244.168 1.712 0 40 BDAB Cc1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1 56958529 HOMQPSPEVRFBRQ-QWRGUYRKSA-N 205.257 1.383 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)C1=NNC(=S)N[C@H]12 101861006 FCMQBUDYIOJDQG-PTZCXBDSSA-N 223.345 1.645 0 40 BDAB CNC1CCN(CCc2ccccn2)CC1 37483499 LCWBSUNNCBUPQC-UHFFFAOYSA-N 219.332 1.308 0 40 BDAB in-vitro CN(Cc1ccco1)C(=O)NCc1cc[nH]n1 48299325 ZCSXPQJNWIVPBB-UHFFFAOYSA-N 234.259 1.344 0 40 BDAB CC(=O)Nc1ccc(CC(N)=S)cc1 51605738 ATFAGFSCQPRMME-UHFFFAOYSA-N 208.286 1.474 0 40 BDAB CCn1cc(NC(=O)Nc2cc(C)nn2C)cn1 48351840 NOTXUWWOSNVQAR-UHFFFAOYSA-N 248.290 1.589 0 40 BDAB O=C(O)c1cn(-c2ccccc2Cl)nn1 20216547 KFXPXGBVJANHQI-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB CCc1cccc2c(=O)c(C(=O)O)cn(C)c12 64874823 PIMZPMFFSCUHHF-UHFFFAOYSA-N 231.251 1.799 0 40 BDAB CC(C)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 3407999 OPZJJCAJHFRRSI-CYBMUJFWSA-N 232.283 1.865 0 40 BDAB Cc1ccccc1C(=O)N[C@@H]1CNCC[C@H]1C 71412530 RERKKDQOIMEIFU-DGCLKSJQSA-N 232.327 1.723 0 40 BDAB COC(=O)Cc1ccc(O)c(Br)c1 13379645 FYKFTMDYVSKEGK-UHFFFAOYSA-N 245.072 1.870 0 40 BDAB CCC[C@H]1C[C@H](CSc2ncn[nH]2)OC1=O 13471625 WGWQCMXIDJEPSO-JGVFFNPUSA-N 241.316 1.629 0 40 BDAB COCCn1nc(-c2ccccc2)cc1N 71792096 WSMIHRMRNNMGGS-UHFFFAOYSA-N 217.272 1.779 0 40 BDAB CNC(=O)CSCc1ccc(C(=O)OC)o1 6654381 MPKUQHNBJWYPCO-UHFFFAOYSA-N 243.284 1.045 0 40 BDAB Cn1c(Cl)cnc1[C@H](O)C(F)(F)F 9517209 CEWITLLRZXZVFH-BYPYZUCNSA-N 214.574 1.669 0 40 BDAB Cc1noc(C)c1CNC(=O)[C@@H](C)n1ccnc1 95955350 ILTPNDQIRBATGL-SECBINFHSA-N 248.286 1.365 0 40 BDAB C[C@H](Nc1ccccn1)C(=O)NC(C)(C)C 83927610 JPOLRFYDJWWIBF-VIFPVBQESA-N 221.304 1.797 0 40 BDAB COC(=O)CNc1ccccc1SC 69527493 HBDWKTIPPNKRRB-UHFFFAOYSA-N 211.286 1.993 0 40 BDAB C[C@@H](CCCO)NS(=O)(=O)c1ccccc1 87361227 GTSVPVMIAWDYKJ-JTQLQIEISA-N 243.328 1.126 0 40 BDAB Cc1ocnc1C(=O)N[C@](C)(C(=O)O)C(C)C 97036316 JRZSKEPONKHPQM-NSHDSACASA-N 240.259 1.212 0 40 BDAB O=C(O)[C@H]1CCN1C(=O)/C=C/c1ccccc1 97134473 VTJKXALCBPBEEM-XUIVZRPNSA-N 231.251 1.385 0 40 BDAB COC(=O)c1ccc(OCC(F)(F)F)nn1 97237511 JQWFARXBKGPMHL-UHFFFAOYSA-N 236.149 1.204 0 40 BDAB C[C@H](SC[C@H](O)CO)c1ccc(F)cc1 95407577 PAOIBELQDXFZSA-GZMMTYOYSA-N 230.304 1.973 0 40 BDAB CN1[C@H]2CC[C@H]1[C@@]1(CCN(c3cnccn3)C1)C2 306144621 ZKIAAUCMQNRDDF-OBJOEFQTSA-N 244.342 1.540 0 40 BDAB O=C(NCC1CC1)[C@H]1Cc2ccccc2O1 32909818 YJBBUKOCROVYHS-GFCCVEGCSA-N 217.268 1.516 0 40 BDAB O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1cncs1)C2 1535643753 MTHVGOHPFBEPEU-HKPALBBZSA-N 209.270 1.895 0 40 BDAB COC(=O)C[C@H](N)CCc1ccccc1 38350871 XSSNVSFNSNFGFA-LLVKDONJSA-N 207.273 1.510 0 40 BDAB COc1ccc(C2(N)CCOCC2)cc1F 63077092 OMELEVFIVOEGDI-UHFFFAOYSA-N 225.263 1.799 0 40 BDAB in-vitro Cc1onc(C(=O)O)c1CN1CCC[C@H](C)C1 34925033 OSKQYLXOUWEPMJ-QMMMGPOBSA-N 238.287 1.913 0 40 BDAB OC[C@H](c1cccc(Cl)c1)N1CCOCC1 70452821 QABDAOKJDVWGMM-GFCCVEGCSA-N 241.718 1.706 0 40 BDAB COc1ccc2c(c1OC)O[C@@H](C(=O)O)C2 217546472 XALBITZMEGRTBA-MRVPVSSYSA-N 224.212 1.092 0 40 BDAB Cn1c2c(ccc1=O)C(=O)C[C@@H](C(F)F)C2 217651070 FPVXRUNWDNKXOL-LURJTMIESA-N 227.210 1.396 0 40 BDAB COC(=O)[C@H](c1cccc(C)c1)N1CCNCC1 37963804 NWZATMJDEDWVHV-ZDUSSCGKSA-N 248.326 1.114 0 40 BDAB C[C@H](N)C(=O)N(C)[C@@H](C)c1ccc(F)cc1 37802965 JYCDSWHICBANAY-IUCAKERBSA-N 224.279 1.692 0 40 BDAB COC(=O)C1(CNC(=O)C2CCC2)CCCC1 74435454 FPCSJKCMIHHCAV-UHFFFAOYSA-N 239.315 1.636 0 40 BDAB CCC(=O)N1CCN=Cc2cc(N)ccc21 73642180 GWHBLBLAGPPCBT-UHFFFAOYSA-N 217.272 1.444 0 40 BDAB COc1cc(N2C[C@H]3CCC[C@@H]3C2)ncn1 133506624 LDGMPBQTQUDUSQ-NXEZZACHSA-N 219.288 1.722 0 40 BDAB Cn1ccc2c(C(=O)N=c3[nH]cc[nH]3)cccc21 79501138 UATXZZXICWUYAI-UHFFFAOYSA-N 240.266 1.576 0 40 BDAB CCCCN(C)C[C@@]1(O)CCCN(C)C1 41123499 ZNPJNWVKTHZEFT-LBPRGKRZSA-N 214.353 1.175 0 40 BDAB CCCCn1ccc2c(cnc3ccnn32)c1=O 40387504 LGDIXDMFEVYEHP-UHFFFAOYSA-N 242.282 1.844 0 40 BDAB CC(C)(C)OC(=O)[C@H](N)c1cc(Cl)ncn1 95630145 YMCQTMORTYVLMS-MRVPVSSYSA-N 243.694 1.472 0 40 BDAB Cn1cc(C(=O)O)c2c(Cl)ccnc21 238543064 XFGHCXQFWNVJCS-UHFFFAOYSA-N 210.620 1.925 0 40 BDAB Cc1ccc(C(=O)OC2CCC2)c(=O)[nH]1 98016317 NXIIGZLRFQVQDV-UHFFFAOYSA-N 207.229 1.393 0 40 BDAB NC(=O)NCc1cc(F)c(Cl)cc1F 334660890 VSDLFOIJSYXDTG-UHFFFAOYSA-N 220.606 1.787 0 40 BDAB CC(=O)c1cccc2c(=O)c(C(=O)O)c[nH]c12 96029186 IMPUHKVVHXYHKB-UHFFFAOYSA-N 231.207 1.429 0 40 BDAB CCOC(=O)c1ccc2c(c1)CCC2=O 145635175 RSTFQOHHDYWKCP-UHFFFAOYSA-N 204.225 1.992 0 40 BDAB c1ccc(-n2ncnc2[C@H]2CCCNC2)cc1 96524345 BUHNFILNXRKAJJ-NSHDSACASA-N 228.299 1.734 0 40 BDAB CCN1CCC[C@@H]1c1n[nH]c2c1[C@H](N)CCC2 252486509 KKBBBUBRGOOPKF-MWLCHTKSSA-N 234.347 1.903 0 40 BDAB CC[C@@H](C(=O)NC)n1cccc1Br 575410691 AFGILOPISXPQFP-ZETCQYMHSA-N 245.120 1.948 0 40 BDAB CCc1noc(-c2cncnc2Cl)n1 575415124 HJCKQRATUWVLMI-UHFFFAOYSA-N 210.624 1.742 0 40 BDAB CC(C)CNC(=O)c1cnn(C(C)C)c1N 155390021 GUGAFQTUTBKXNW-UHFFFAOYSA-N 224.308 1.432 0 40 BDAB Cc1oc(C(N)=O)cc1-c1csc(N)n1 68592027 IIFWPSIDMQDEHY-UHFFFAOYSA-N 223.257 1.393 0 40 BDAB in-vitro CC[C@@](C)(N)c1nc(O)cc(C(F)(F)F)n1 70948748 NHBXFGCTPLXUPX-MRVPVSSYSA-N 235.209 1.785 0 40 BDAB OCc1ncc(Br)cc1Cl 95630947 LNWKQNPETXOPTH-UHFFFAOYSA-N 222.469 1.990 0 40 BDAB in-vitro CCN(CC(=O)O)C(=O)/C=C/c1ccsc1 95970037 SWFALQREWXNVTF-ONEGZZNKSA-N 239.296 1.694 0 40 BDAB CC(C)OCCC(=O)N[C@@H]1CCCC[C@H]1O 95441387 YWIGJQIXDPSSIL-GHMZBOCLSA-N 229.320 1.221 0 40 BDAB CCN(CC(=O)O)C(=O)[C@@H]1CCC[C@H](C)C1 95970039 IZKPFXKNJGAXLS-VHSXEESVSA-N 227.304 1.746 0 40 BDAB NC(=O)[C@@H]1CCCC[C@H]1NCC1CCC1 97103586 OJBJXYAEKWGPEK-GHMZBOCLSA-N 210.321 1.420 0 40 BDAB Cc1ccc(CNC(=O)c2cc(C)n[nH]2)cc1 6736870 SVFMWAPNWFDLPO-UHFFFAOYSA-N 229.283 1.957 0 40 BDAB c1cnn(Cc2noc3c2CCCC3)c1 98013747 BQQHKFGHVHHJRA-UHFFFAOYSA-N 203.245 1.798 0 40 BDAB CSCC[C@H](O)CNC(=O)c1ccco1 1888890762 IQQUWFKCKSPFOP-QMMMGPOBSA-N 229.301 1.123 0 40 BDAB CC1=CC(=O)N(c2ccc(C)cc2)C1=O 26441867 WOKURXAXAPLSNE-UHFFFAOYSA-N 201.225 1.815 0 40 BDAB O=C(NCc1cccs1)N1CCOCC1 27334324 GDOMFAJJSZAQKY-UHFFFAOYSA-N 226.301 1.290 0 40 BDAB Cc1cccc(OC[C@H]2CCC(=O)N2)n1 585655226 XLDVGUDENJATOG-SECBINFHSA-N 206.245 1.047 0 40 BDAB CO[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N 34122475 BNRNKZZNINUCEE-QWHCGFSZSA-N 220.316 1.235 0 40 BDAB in-vitro CCN(CC)C[C@H](O)Cc1ccc(OC)cc1 1668555 FVVQKJUABXKHIN-CYBMUJFWSA-N 237.343 1.940 0 40 BDAB CCc1ccc(C2=C(O)C(=O)NC2=O)cc1 5599566 DHKYTTLYMUELKU-UHFFFAOYSA-N 217.224 1.175 0 40 BDAB Cn1ccnc1-c1cc(C[C@H]2CCNC2)ncn1 205687144 MNVWNJSAOTWNAL-SNVBAGLBSA-N 243.314 1.029 0 40 BDAB CC(C)CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 17823219 SQUPUUGLTAUWET-VLEAKVRGSA-N 219.284 1.450 0 40 BDAB COCCn1nc(C)c(Br)c1C 50594405 NARHZUXBMVAAAP-UHFFFAOYSA-N 233.109 1.909 0 40 BDAB in-vitro O=C(O)c1ccnc(OC2CCOCC2)c1 20357734 JVKDIDPAEBELMS-UHFFFAOYSA-N 223.228 1.338 0 40 BDAB O=C(NC1CCCCCC1)c1csnn1 32915746 NUUIKFOXWJSYAB-UHFFFAOYSA-N 225.317 1.991 0 40 BDAB O=C(NC1CC1)c1ccc(-n2ccnc2)nc1 32902505 IEJJBAAUERUBIO-UHFFFAOYSA-N 228.255 1.160 0 40 BDAB CCOc1ccccc1CNC[C@H](C)O 576446 DKTNCPNDCUMXIN-JTQLQIEISA-N 209.289 1.556 0 40 BDAB in-vitro N[C@@H]1CCN(c2ccccc2Br)C1 33427046 VULSMDXXURYDON-MRVPVSSYSA-N 241.132 1.987 0 40 BDAB in-vitro Cc1ccc(OCC(=O)O)c2c1CCC2 83667 MUNZZYNTGVVABF-UHFFFAOYSA-N 206.241 1.947 0 40 BDAB COC(=O)N1CCC[C@H]1C(=O)OCC1CC1 78490196 YFVPAZQIMABVQU-VIFPVBQESA-N 227.260 1.170 0 40 BDAB C[C@@H](O)CCNC(=O)Nc1ccccc1F 78782130 LCMPANXAPDNYOA-MRVPVSSYSA-N 226.251 1.718 0 40 BDAB OCCS[C@@H](O)C(Cl)(Cl)Cl 1690664 MAPOLJBDVHMJJY-GSVOUGTGSA-N 225.524 1.401 0 40 BDAB O=S(=O)(O)c1ccc2nc3n(c2c1)CCC3 1703104 QXHAPZISFIVWKA-UHFFFAOYSA-N 238.268 1.229 0 40 BDAB COC(=O)C[C@@]12CCC[C@@](C)(CC(=O)N1)C2 1703814 AKLOOJWMGKNZMM-NWDGAFQWSA-N 225.288 1.389 0 40 BDAB CCn1nccc1C(=O)N[C@@H](C)[C@H]1CCCO1 2781254 HUQDQGRNQQABOY-GXSJLCMTSA-N 237.303 1.200 0 40 BDAB CC(C)CNS(=O)(=O)c1cccs1 7375500 ZMXJESHJGBLGMG-UHFFFAOYSA-N 219.331 1.682 0 40 BDAB C[C@@]1(c2cccc3ccccc23)NC(=O)NC1=O 1678901 PIEMNNIYBRGZFM-AWEZNQCLSA-N 240.262 1.894 0 40 BDAB CCc1ccccc1Nc1ccc2nnnn2n1 12562951 HXXJHHYBGDXJOX-UHFFFAOYSA-N 240.270 1.825 0 40 BDAB CNC(=O)Cc1cccc(Br)c1 59971984 YKIFRFWJAYYRLK-UHFFFAOYSA-N 228.089 1.738 0 40 BDAB CCO[C@@H](C)C(=O)NCc1nc(C)cs1 58167096 HRAVOHNWTFGHTL-QMMMGPOBSA-N 228.317 1.493 0 40 BDAB Cc1cc(Cl)nc(CN2CCOCC2)n1 26443811 ZAKQIAKCEMLVEP-UHFFFAOYSA-N 227.695 1.271 0 40 BDAB CC(C)(C)N1NC2(CCCC2)NC1=S 9189426 WBGNTTHBUFJQDN-UHFFFAOYSA-N 213.350 1.750 0 40 BDAB Cc1cc(O)n(C(=O)c2ccccc2)n1 9926855 KQBHSBBSIQMQJQ-UHFFFAOYSA-N 202.213 1.586 0 40 BDAB CC(C)C(=O)n1c(S)nc2ccccc2c1=O 103650355 HNXCKWNXMNOXPI-UHFFFAOYSA-N 248.307 1.981 0 40 BDAB O=C1CCC2(CCN(Cc3ccco3)CC2)CN1 108528271 OBBMGNUYQCNPIW-UHFFFAOYSA-N 248.326 1.772 0 40 BDAB NCCCn1cc(Cl)c(C(F)(F)F)n1 2537843 MXAQSASQEZDCGX-UHFFFAOYSA-N 227.617 1.904 0 40 BDAB NC(=O)c1nc(-c2ccc3cc[nH]c3c2)no1 12389112 VMZWKXAHKNRHDP-UHFFFAOYSA-N 228.211 1.317 0 40 BDAB O=C1[C@H]2CC[C@@H]([C@H](O)C2)N1Cc1ccccc1 100869972 SZZBRBACJAEQMR-RWMBFGLXSA-N 231.295 1.558 0 40 BDAB CCO[C@H](CC)C(=O)Nc1ccn(C)n1 48333426 WGCWVVYPNCMAPC-MRVPVSSYSA-N 211.265 1.174 0 40 BDAB Cn1cc(C(=O)NCCc2ccccc2)cn1 27938017 WWHKEPFUVJWHJK-UHFFFAOYSA-N 229.283 1.393 0 40 BDAB CCN(C[C@H]1CCOC1)C(=O)c1ccc(C)nc1 48433503 PSYZDNSBBGYKNH-GFCCVEGCSA-N 248.326 1.889 0 40 BDAB Cc1cc(C(=O)NC[C@H](C)O)ccc1F 63057804 CZEUPQDVQAXDCR-QMMMGPOBSA-N 211.236 1.245 0 40 BDAB CCOc1ccc([C@@H](CNC)OC)cc1 62711447 QFCDEKHGATVBIT-GFCCVEGCSA-N 209.289 1.992 0 40 BDAB CC(C)NC(=O)CNC(=O)OC(C)(C)C 67124914 MHYFGZCHGHTHGK-UHFFFAOYSA-N 216.281 1.036 0 40 BDAB C[C@@H]1CN(c2ncc(F)cn2)C[C@@H](C)S1 301792507 RTCIMXCPCBTAHU-HTQZYQBOSA-N 227.308 1.946 0 40 BDAB C[C@@H](NC(=O)Nc1cccnc1)c1ccon1 95462263 IQAMAZSQXRJVMO-MRVPVSSYSA-N 232.243 1.952 0 40 BDAB Cc1nc(Nc2cnn(C)c2)c2cc[nH]c2n1 80785529 GBGHMYXIYFZKAG-UHFFFAOYSA-N 228.259 1.743 0 40 BDAB Cc1ccnc(N2CCCC[C@H]2CC(N)=O)n1 91016840 XEUCISAQQWHLQY-JTQLQIEISA-N 234.303 1.019 0 40 BDAB CN(Cc1ccncc1)c1cnccn1 301059472 CJDYFAIVWLTHMM-UHFFFAOYSA-N 200.245 1.508 0 40 BDAB CCc1nc2n(n1)C[C@@H](NCc1ccco1)CC2 69652186 SVKUJTOHRBNYBK-JTQLQIEISA-N 246.314 1.538 0 40 BDAB CC[C@@H](CO)NCc1cnc(NC(C)C)nc1 62717607 ASLWCEZKHYEHDK-NSHDSACASA-N 238.335 1.157 0 40 BDAB Cc1ccc(C)c(-n2ncc3c(=O)[nH]cnc32)c1 8867331 IEKKXLZNFZVFCS-UHFFFAOYSA-N 240.266 1.726 0 40 BDAB CC(C)(C)CC(=O)N[C@H]1CC[C@H](C(=O)O)C1 85006598 VLTRJMSKMBVFEC-IUCAKERBSA-N 227.304 1.792 0 40 BDAB O=C(N[C@H]1CCCNC1)c1ccc(F)cc1 19267110 IHTFFUDIRRGOPF-NSHDSACASA-N 222.263 1.308 0 40 BDAB COCOc1ccc(F)c(C(=O)O)c1F 95631244 RCOFWMJEVNKHGE-UHFFFAOYSA-N 218.155 1.646 0 40 BDAB in-vitro C[C@H]1OCC[C@H]1NC(=O)c1ccc(O)cc1F 97100823 MNYGERJWWZGLGV-RDDDGLTNSA-N 239.246 1.439 0 40 BDAB Cc1cc(C)c2cc(C(=O)NC[C@H](C)O)[nH]c2c1 97178394 OWGCWWYUYVPIIA-JTQLQIEISA-N 246.310 1.895 0 40 BDAB CC[C@@H](C(=O)OCc1cccnc1)N(C)C 97117223 BCOAZLVMAPWVRO-NSHDSACASA-N 222.288 1.465 0 40 BDAB Cc1nc(NC(=O)N[C@H](C)CCO)sc1C 89562652 XNWCSZBARCCVKJ-ZCFIWIBFSA-N 243.332 1.652 0 40 BDAB O=c1ccnc(/C=C/c2ccc3c(c2)CCO3)[nH]1 89800314 DXUCJPVOIXQTMA-DUXPYHPUSA-N 240.262 1.875 0 40 BDAB CCOC(=O)[C@](C)(CN)c1ccccc1 75614555 LKNVZDGIZXPBME-GFCCVEGCSA-N 207.273 1.466 0 40 BDAB Cc1nn(C)c(C)c1Cc1c(C)nn(C)c1C 26438964 ZFTMOSFPVWODCK-UHFFFAOYSA-N 232.331 1.978 0 40 BDAB Cc1cccc(-n2ncc(C(N)=O)c2N)c1C 39111254 WLUFNAZMDYSHGC-UHFFFAOYSA-N 230.271 1.170 0 40 BDAB CC1=C(C(=O)O)[C@@H](c2ccc(F)cc2)CC(=O)N1 35086805 HOYFTYXENLJYGH-SNVBAGLBSA-N 249.241 1.788 0 40 BDAB NC(=S)NNc1cccc(C(F)(F)F)c1 71545292 JUELISASXOMDTL-UHFFFAOYSA-N 235.234 1.866 0 40 BDAB Cc1ccc(CN(CCN)C2CC2)cc1 32010390 DLZGKJSVRYNJMG-UHFFFAOYSA-N 204.317 1.918 0 40 BDAB O=C(O)[C@H](CO)c1ccc(Cl)cc1 38974169 CKIPXLZSJUHFDD-MRVPVSSYSA-N 200.621 1.501 0 40 BDAB in-vitro Cc1nc2ccc(F)cc2n1CC(=O)O 75972775 GISCEOTZQXZAJZ-UHFFFAOYSA-N 208.192 1.568 0 40 BDAB CC(=O)N1CCC[C@H]1c1nccc(C)n1 72348474 CBIKVSLUDAZBNL-JTQLQIEISA-N 205.261 1.468 0 40 BDAB CC(C)(C)c1ccccc1S(N)(=O)=O 36666950 CEKMRJVRIRSIFF-UHFFFAOYSA-N 213.302 1.632 0 40 BDAB CNCc1ccc(C[C@H]2CNC(=O)OC2)s1 218692335 YUIPYMPUBRXZMK-QMMMGPOBSA-N 240.328 1.366 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H](CN)C(F)(F)F 216589969 IYVOWDZHVOJAMV-ZCFIWIBFSA-N 242.241 1.648 0 40 BDAB CCCn1c(Cn2ccnc2)ccc1C(=O)O 78404694 DLRUTVUBFRTJAX-UHFFFAOYSA-N 233.271 1.841 0 40 BDAB CCNc1nc(Cl)ccc1C(=O)O 71025927 SAGPWEDGPJWJDT-UHFFFAOYSA-N 200.625 1.865 0 40 BDAB CN1C(=O)[C@H](N)[C@@H]1c1ccc(Cl)cc1Cl 72228301 GHKAGPDBHJUHIQ-BDAKNGLRSA-N 245.109 1.834 0 40 BDAB CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)O 72208921 VIKWWQXKCQEMIB-DTWKUNHWSA-N 217.309 1.917 0 40 BDAB COc1ccc(NC(=O)C2(C)CC2)cc1C(N)=O 225959412 DCXUXQCKOPNTOI-UHFFFAOYSA-N 248.282 1.533 0 40 BDAB C[C@@H](N)C1CCN(CC(F)(F)F)CC1 82474941 BUKCQFLBXVFHIQ-SSDOTTSWSA-N 210.243 1.608 0 40 BDAB CCOc1ccc2oc(=O)c(C(=O)O)cc2c1 45929855 PPCLYXQWMGQLKI-UHFFFAOYSA-N 234.207 1.890 0 40 BDAB COC(=O)[C@@]12C[C@@H]1C(=O)c1cc(C)ccc1O2 85392931 WMXCMCSLKSROBV-NOZJJQNGSA-N 232.235 1.502 0 40 BDAB Cc1ccc(=O)n(Cc2nc(C)c(C)s2)n1 88520233 MFCCERMPHJSGJX-UHFFFAOYSA-N 235.312 1.673 0 40 BDAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 225678577 POESARFBVDOHKT-AKEJEFCPSA-N 224.256 1.764 0 40 BDAB CC(C)N1C(=O)C(=O)N([C@H]2C=CCCC2)C1=O 89869713 LVGBKPINOOQJAJ-VIFPVBQESA-N 236.271 1.294 0 40 BDAB CCC(O)(CC)CNc1cc(Cl)nc(N)n1 49491019 GBCHVKNOSOPUIW-UHFFFAOYSA-N 244.726 1.675 0 40 BDAB CCOC(=O)C(C(=O)OCC)C(=O)C1CCC1 86490360 JORHHSCSTQQXMJ-UHFFFAOYSA-N 242.271 1.098 0 40 BDAB Cc1noc([C@H](C)c2c(C)n[nH]c2C)n1 195569989 QGAYHBBTAILIBM-RXMQYKEDSA-N 206.249 1.870 0 40 BDAB CC1(C)CC(=O)[C@@H]2C(c3ccco3)=NN[C@H]2C1 228976351 FAAMESGVADOKSO-GZMMTYOYSA-N 232.283 1.961 0 40 BDAB O=C(Nc1cccnc1)N1CC[C@@H]2OCC[C@@H]2C1 335347718 WCYLETVDHZIVMF-PWSUYJOCSA-N 247.298 1.724 0 40 BDAB Cc1nn(C)cc1CN(C)CCCCCCN 96523737 ARPLQCLUNCBOJH-UHFFFAOYSA-N 238.379 1.679 0 40 BDAB CC(C)[C@H](N)c1n[nH]c(-c2cccnc2)n1 95534724 ZGGIALRZKSIUOT-VIFPVBQESA-N 217.276 1.523 0 40 BDAB COc1ccc(C=O)cc1OCC1OCCO1 95733048 KSIZLNVPLQIZED-UHFFFAOYSA-N 238.239 1.259 0 40 BDAB CCCc1noc([C@@H]2CCCNCC2)n1 95095435 SEBCWEFAGODWDU-SECBINFHSA-N 209.293 1.879 0 40 BDAB O=C(O)c1nccn1Cc1ccccn1 98213983 RAVXGLOWJOKQHB-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB O=C(CCn1cnccc1=O)Nc1ccccc1 95408405 SMTGCLDZCDXSQU-UHFFFAOYSA-N 243.266 1.272 0 40 BDAB CCCC(=O)Nc1ccc(F)c(-c2nnn[nH]2)c1 95264487 HIFGVEKXGPVLRT-UHFFFAOYSA-N 249.249 1.744 0 40 BDAB Cc1cc(-c2cncc([C@@H]3CCCN3)n2)[nH]n1 257236064 HAQIGBNJBWTGGM-VIFPVBQESA-N 229.287 1.600 0 40 BDAB OC[C@@H]1[C@@H](CO)[C@H]2C[C@H]1c1ccccc12 256311587 NANBPTSGJWATPQ-CYDGBPFRSA-N 204.269 1.488 0 40 BDAB C=CC(=O)N[C@H]1COCc2ccccc21 585140616 HVDORRZXPOBNAR-NSHDSACASA-N 203.241 1.560 0 40 BDAB Cc1cccc(F)c1CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1 843443646 IFLJMOJYYNRWNS-WQAKAFBOSA-N 248.301 1.501 0 40 BDAB CCOC(=O)c1ccn2c(C)ncc2c1 72206875 GHSYPQHTRWSEQP-UHFFFAOYSA-N 204.229 1.819 0 40 BDAB COCCOCCOCC(F)(F)F 1083807936 FHCDUTCBRIXHPA-UHFFFAOYSA-N 202.172 1.228 0 40 BDAB COc1ccc2n[nH]c(C(=O)O)c2c1C 76640156 CPKNQODQANMDDY-UHFFFAOYSA-N 206.201 1.578 0 40 BDAB NNc1nccnc1SC(F)(F)F 91252776 JNWYTZCSUCURKN-UHFFFAOYSA-N 210.184 1.374 0 40 BDAB C[C@@H](N)C(=O)Nc1nc(-c2ccccn2)cs1 96999974 CURUKLLKOQSWEH-SSDOTTSWSA-N 248.311 1.491 0 40 BDAB COC[C@@](C)(CCO)NC(=O)c1ccsc1 95994503 HKDWFYIFUMVZDN-LLVKDONJSA-N 243.328 1.265 0 40 BDAB CCCn1cc(C(=O)NCC(C)C)c(N)n1 1548919452 WNFBTKMDFJEXLO-UHFFFAOYSA-N 224.308 1.261 0 40 BDAB COc1ccc2c(c1)C(C)(C)C(=O)N2C 2524746 LPAWYUVOWPBIAO-UHFFFAOYSA-N 205.257 1.949 0 40 BDAB O=C(c1ccccc1)[C@H](O)n1ccnc1 5606805 WWULMBKBWNVCGO-NSHDSACASA-N 202.213 1.257 0 40 BDAB CSc1nnc(SC)c2[nH]cnc12 5641024 REDCMUCEUUOCMN-UHFFFAOYSA-N 212.303 1.797 0 40 BDAB CCOC(=O)c1c(O)c(Cl)c(C)[nH]c1=O 13120056 ZAXKCSJWPKTBLB-UHFFFAOYSA-N 231.635 1.219 0 40 BDAB OC1(Cn2ccc3ncccc32)CCNCC1 19346462 KKKXQKFDDPNXDL-UHFFFAOYSA-N 231.299 1.151 0 40 BDAB C[C@@H]1NCC=CC[C@@H]1C(=O)N1CCCCC1 19462284 BPVZHDDIKNHAQP-RYUDHWBXSA-N 222.332 1.553 0 40 BDAB CN1C(=O)N/C(=C/C=C/c2ccco2)C1=O 8091526 SFLCHSXMLCUAEM-PPVYKKJJSA-N 218.212 1.358 0 40 BDAB COCC[S@](=O)Cc1cccc(N)c1 41067516 FEGPRZQXTZVDHK-CQSZACIVSA-N 213.302 1.164 0 40 BDAB in-vitro Cc1nn(C)cc1CNC(=O)c1ccccn1 28218900 KTQSHWYHPGALEC-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB C[C@@H]1C[C@@H]2CCN(C(=O)C3(F)CCC3)C[C@H]2O1 1565547772 RZRDHQMDHVGGIU-OUAUKWLOSA-N 241.306 1.905 0 40 BDAB Cc1ccc(C(=O)N2C[C@H]3C[C@H](C)O[C@H]3C2)cn1 2055771773 XBYGAMSXVASZQT-UHTWSYAYSA-N 246.310 1.639 0 40 BDAB CC(C)(O)c1cn(Cc2ccccc2F)nn1 72160482 AMLGDMBBEORDJA-UHFFFAOYSA-N 235.262 1.693 0 40 BDAB COc1ccc(-c2noc(C(=O)O)n2)cc1 20096255 PJXDDLKAAJGMPP-UHFFFAOYSA-N 220.184 1.443 0 40 BDAB CC(=O)N1CCN(c2nc(C)cs2)CC1 40489967 QBJGWMYPNOCGKW-UHFFFAOYSA-N 225.317 1.120 0 40 BDAB O=C(O[C@H]1CN2CCC1CC2)c1ccccc1 135992 AHKAOMZZTQULDS-ZDUSSCGKSA-N 231.295 1.938 0 40 BDAB world COC(=O)c1nn(C)c(C)c1Br 51330886 PUVWDOWKVQAKFS-UHFFFAOYSA-N 233.065 1.278 0 40 BDAB CCCN1CCN([C@@H](C)c2nc(C)no2)CC1 32761064 UETDDYYYQVZLCQ-JTQLQIEISA-N 238.335 1.467 0 40 BDAB CCNC(=O)[C@@H](C)NC(=O)NCc1ccccc1 32814608 JKXGPMLTYPHPFD-SNVBAGLBSA-N 249.314 1.010 0 40 BDAB Fc1ccc2ncnc(N3CCOCC3)c2c1 41475586 OBECSTVRYWLGFG-UHFFFAOYSA-N 233.246 1.606 0 40 BDAB CC(=O)NC(=S)Nc1cc(C)ccc1O 558662 YJZKHDDPIFVYJY-UHFFFAOYSA-N 224.285 1.534 0 40 BDAB C[C@@H]1CNCCN1CCOc1ccccc1F 54372967 VTBJEXZMBUWNCI-LLVKDONJSA-N 238.306 1.498 0 40 BDAB COc1ccc(NC(=O)[C@@H]2CCCO2)cc1 994808 FNDYHIXNRINISP-NSHDSACASA-N 221.256 1.813 0 40 BDAB Cc1ccsc1C(=O)NC1(C(=O)O)CCC1 88048581 TZQGAPXCXBWQLQ-UHFFFAOYSA-N 239.296 1.794 0 40 BDAB Nc1cc(N)cc(C(=O)Nc2nccs2)c1 286266 ZGSIBBARNNZUPE-UHFFFAOYSA-N 234.284 1.560 0 40 BDAB CC[C@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 345771 YPZYSSGUWYZGGE-WDEREUQCSA-N 233.267 1.967 0 40 BDAB O=C(c1ccccc1)[C@@H](F)S(=O)(=O)O 1641085 IRXOLUKFDGTKKZ-QMMMGPOBSA-N 218.205 1.053 0 40 BDAB CCCCNc1ncnc2ncn(C)c12 1641527 DAEMINNPFWZSRZ-UHFFFAOYSA-N 205.265 1.575 0 40 BDAB CN(C(=O)c1ccc(F)cc1)[C@H]1CCOC1 106841760 IQQGONMBAKNVED-NSHDSACASA-N 223.247 1.687 0 40 BDAB CC[C@@H](CO)N[C@@H]1C[C@H](C)N(C)C[C@@H]1C 4129037 DIQREXVGAWIWBR-FIQHERPVSA-N 214.353 1.076 0 40 BDAB N[C@H](C(=O)O)c1cnc2ccccc2c1 4202355 AXYJMUJCXQQBRU-JTQLQIEISA-N 202.213 1.319 0 40 BDAB Cc1cc(C)n(C(=O)c2ccccc2C(=O)O)n1 4713571 LVXDDNMRFLZVTK-UHFFFAOYSA-N 244.250 1.887 0 40 BDAB CC(=O)Nc1ccc(OC(C)=O)c(C(=O)O)c1 4713400 LPEQUXVADBGZCC-UHFFFAOYSA-N 237.211 1.269 0 40 BDAB CCN(C(=O)CSCCO)c1ccccc1 6950702 CSMPKMDVOJSGHT-UHFFFAOYSA-N 239.340 1.765 0 40 BDAB O=C(NCCn1cccn1)C1CCCCC1 28228772 YGLZFFWBZZBZKP-UHFFFAOYSA-N 221.304 1.580 0 40 BDAB COc1cccc(C(=O)Nn2c(C)nnc2C)c1 59474684 VMWVBMVYYWASCG-UHFFFAOYSA-N 246.270 1.287 0 40 BDAB Cc1ccc2[nH]nc(C(=O)N(C)C)c2c1 89657526 DXVQDSTXFJNXSN-UHFFFAOYSA-N 203.245 1.573 0 40 BDAB O=C(O[C@H]1CC[C@H]2CO[C@H]1O2)c1ccccc1 100872987 KOPDAWYQWUDPQJ-GVXVVHGQSA-N 234.251 1.747 0 40 BDAB CN(Cc1ccc(C(N)=O)cc1)C(=O)C1CC1 29259647 CGDKOEYRVJFDHB-UHFFFAOYSA-N 232.283 1.154 0 40 BDAB CCc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)o1 36974253 FXUNTXREKOAOHH-SECBINFHSA-N 237.255 1.531 0 40 BDAB CC[C@H](C)[C@@H](N)CN1CCN(CC(C)C)CC1 55083667 VAHUKHUVWIYUCA-KBPBESRZSA-N 241.423 1.633 0 40 BDAB Cc1ccc(CNC(=O)[C@H]2CCCO2)cc1F 12982604 ICJBNLAFAZRUIU-GFCCVEGCSA-N 237.274 1.929 0 40 BDAB CN(C)CCCSc1nnc(N)s1 4129480 RROQWVYFDYMUJL-UHFFFAOYSA-N 218.351 1.164 0 40 BDAB O=C(Nc1ccccc1O)C(F)(F)F 39471727 JAMGJPVAHWWYJW-UHFFFAOYSA-N 205.135 1.893 0 40 BDAB CSCCCN1C(=O)C[C@@H](C)C1=O 89920088 LHFZNFACKFFXNO-SSDOTTSWSA-N 201.291 1.135 0 40 BDAB O=C(NC1CCCC1)c1ncccc1F 75911136 SNCKQHWZZQSFRS-UHFFFAOYSA-N 208.236 1.893 0 40 BDAB O=C(O)c1ccc(F)c(N2CCOCC2)c1 49819898 TYIJXZGOJBRREG-UHFFFAOYSA-N 225.219 1.361 0 40 BDAB COC(=O)c1nc(-c2ccc(C)cc2)no1 13941793 FBYQAOPIDCLGGD-UHFFFAOYSA-N 218.212 1.832 0 40 BDAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCO1 6332598 CFCKACKCIWTDKE-NSHDSACASA-N 223.247 1.621 0 40 BDAB COCCc1ccc(OCCC(=O)O)cc1 21955570 LQSJOZWGZREREU-UHFFFAOYSA-N 224.256 1.729 0 40 BDAB Cc1ccc(CNC(=O)N[C@H](C)C(=O)O)cc1 5423136 JDXHRINSZJOVSA-SECBINFHSA-N 236.271 1.267 0 40 BDAB CCOC(=O)[C@@H]1CCCN(C(=O)CC(C)C)C1 5592325 ZJZVMJRILGKENK-LLVKDONJSA-N 241.331 1.834 0 40 BDAB CC1=NNC(=O)O[C@@]1(C)c1cccnc1 4709691 GCVUZIIVMJOKOV-SNVBAGLBSA-N 205.217 1.413 0 40 BDAB CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H]1O 71790363 SWYKJBCLLWWIHE-IUCAKERBSA-N 215.293 1.672 0 40 BDAB in-vitro O=C(O)CC1(F)CCC2(CC1)OCCO2 306725341 WZNAFWBWZHAHKJ-UHFFFAOYSA-N 218.224 1.487 0 40 BDAB CCn1ccnc1CN[C@@H](C)[C@H](C)n1cccn1 71882021 UHVYLMDTSSZQQK-RYUDHWBXSA-N 247.346 1.839 0 40 BDAB CC(C)Oc1ccccc1Nc1cn[nH]c(=O)n1 7996429 XRODGEOOJDMTFJ-UHFFFAOYSA-N 246.270 1.696 0 40 BDAB COC[C@H](O)CN1CCC(C(F)(F)F)CC1 83890167 GZECGGJGOWGNHT-SECBINFHSA-N 241.253 1.268 0 40 BDAB Cc1nnc2sc(C3=CCN(C)CC3)nn12 73636215 NNYPLIGXYQWYKO-UHFFFAOYSA-N 235.316 1.213 0 40 BDAB CN1CCC(C(=O)c2ccncc2)CC1 95644723 PPTQZHVJILDZRZ-UHFFFAOYSA-N 204.273 1.606 0 40 BDAB Cn1ccnc1CN1CCC[C@@H]1Cn1cccn1 69949347 FAFSFRLHTRIHEC-GFCCVEGCSA-N 245.330 1.281 0 40 BDAB Cc1cc(CO)ccc1N1CCOCC1 8701688 ZSILPVRSVMCFGX-UHFFFAOYSA-N 207.273 1.324 0 40 BDAB in-vitro O=C(O)[C@@]1(NCc2cccs2)CCOC1 70992982 XUUBIYWQOCHNRX-SNVBAGLBSA-N 227.285 1.081 0 40 BDAB COc1ccc(C2N3CCCN2CC3)cc1 19323979 SZSCYINUNLABQV-UHFFFAOYSA-N 218.300 1.715 0 40 BDAB OCCN1CC[C@H](c2ccc(F)cc2)C1 82949213 QTDWFDUZSXKPKS-NSHDSACASA-N 209.264 1.607 0 40 BDAB COC(=O)c1ccc(O[C@H]2CCOC2)cc1 83187518 YFTOZMJJDJFDFD-NSHDSACASA-N 222.240 1.641 0 40 BDAB in-vitro O=C(c1ccc2[nH]cnc2c1)N1CCCO1 97083461 LHEOTTQMYMFJST-UHFFFAOYSA-N 217.228 1.340 0 40 BDAB NC(=S)c1cccc(C2OCCO2)c1 72284094 XRLKZMHVYXTELD-UHFFFAOYSA-N 209.270 1.366 0 40 BDAB COC(=O)c1csc2cc(N)cnc12 37593655 ZFRJHRVOWBSEBS-UHFFFAOYSA-N 208.242 1.665 0 40 BDAB Cc1cc(NCCc2ccco2)n2ncnc2n1 37976202 IOWBWIHJBXYQDP-UHFFFAOYSA-N 243.270 1.680 0 40 BDAB CCCCOc1cccc(C[C@@H](N)C(=O)O)c1 33623453 JGHLRVLYOOBTSS-GFCCVEGCSA-N 237.299 1.820 0 40 BDAB CC(C)N1CCC(N(C)C(=O)[C@@H]2C[C@H]2C)CC1 43506183 OCZOFCPATYYMBA-DGCLKSJQSA-N 238.375 1.974 0 40 BDAB CCCOCc1ncc(CCN)s1 218330735 CYVRDJDLRKAOOT-UHFFFAOYSA-N 200.307 1.571 0 40 BDAB Cc1ccc(-c2cc(N)c(=O)[nH]n2)s1 72398247 HPXWQLQFSNHMBE-UHFFFAOYSA-N 207.258 1.389 0 40 BDAB COC(=O)[C@@H]1Cc2ccccc2CN1C 38478338 QADFTFCXDJGMDK-NSHDSACASA-N 205.257 1.216 0 40 BDAB biogenic CS(=O)(=O)C[C@@H](CN)C1CCCCC1 217762203 LUOXJPWHAUBOAN-SNVBAGLBSA-N 219.350 1.186 0 40 BDAB Cc1ccc([C@]2(C(=O)O)C[C@@H]2C(=O)O)cc1 39273984 RIDXNPOAOROPNF-BXKDBHETSA-N 220.224 1.422 0 40 BDAB Cc1ccc([C@@H]2CCCN(CC(N)=O)C2)nc1 72361145 RDCPAACCUVWASM-LLVKDONJSA-N 233.315 1.055 0 40 BDAB NCCCNCc1c(F)cccc1Cl 37713369 MCBIXZYGSOOZEH-UHFFFAOYSA-N 216.687 1.918 0 40 BDAB COCc1noc(Cc2noc3ccccc23)n1 78774857 LBEQQQLUUYXTQH-UHFFFAOYSA-N 245.238 1.948 0 40 BDAB CCOc1cc2c(cc1C(=O)O)OCCO2 40544662 WBNKHTUHKGMASJ-UHFFFAOYSA-N 224.212 1.555 0 40 BDAB COC(=O)CCC(=O)c1cc(F)ccc1OC 49830039 AEWZNQRGWJAQGG-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB CC(C)Oc1cccc(-c2noc(CN)n2)c1 40165568 FJGVEFKRRLCWOB-UHFFFAOYSA-N 233.271 1.983 0 40 BDAB O=C(O)c1ncoc1COc1ccccc1 41232238 JGFJLDFUTCHOIM-UHFFFAOYSA-N 219.196 1.952 0 40 BDAB CN(C)C(=O)[C@]12CC[C@H](C[C@H]1O)C2(C)C 85385757 YAPLRDQFBJRLLP-LNLATYFQSA-N 211.305 1.262 0 40 BDAB Nc1ccnc2cc(-c3ccccc3)nn12 42784456 XGTCXQSWOVQBBE-UHFFFAOYSA-N 210.240 1.979 0 40 BDAB CC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)O2 46088467 SPUVQZOBKPGLEI-UHFFFAOYSA-N 234.255 1.755 0 40 BDAB O=C(O)c1cnc2sc3ccccc3n2c1=O 49756782 PIINGSXUWUVNKU-UHFFFAOYSA-N 246.247 1.607 0 40 BDAB O=C1CC[C@@]2(CCCN(Cc3ccco3)CC2)N1 96047434 XXQFJNGEJZPGJL-CQSZACIVSA-N 248.326 1.914 0 40 BDAB FC(F)(F)c1cc(O[C@H]2CCNC2)ncn1 98213944 DBWYKTDGFGKBKK-LURJTMIESA-N 233.193 1.236 0 40 BDAB Cn1cc(NC(=O)c2ccc(N[N+]#N)nc2)cn1 95472533 ROYGDBWELBVUBW-UHFFFAOYSA-O 244.238 1.247 0 40 BDAB CC[C@H]([C@H](N)C(C)(C)C)S(=O)(=O)CC 96524987 LTGLMVZZOWMPKI-BDAKNGLRSA-N 221.366 1.573 0 40 BDAB c1nc2c(c(N3CCCNCC3)n1)CCCC2 94871355 XJENHAQZMYPMRX-UHFFFAOYSA-N 232.331 1.155 0 40 BDAB CCN(CCCCN)Cc1cnn(CC)c1 96523772 ONOPYPVYNWLEFZ-UHFFFAOYSA-N 224.352 1.464 0 40 BDAB Cc1noc(C)c1CC(=O)NC1CCOCC1 95953273 YHAOXRHPLSPENT-UHFFFAOYSA-N 238.287 1.129 0 40 BDAB OCCn1ccc(NCc2ccccc2)n1 256052158 MCSRIFAKOGPAKJ-UHFFFAOYSA-N 217.272 1.488 0 40 BDAB Cc1c[nH]nc1[C@]1(C)CN(CC(C)C)CCO1 257267989 MJUITYRJHDJGAI-ZDUSSCGKSA-N 237.347 1.922 0 40 BDAB Cc1nnsc1C(=O)N1CCC=C(F)C1 276515410 RYRJSXQSPTZXPK-UHFFFAOYSA-N 227.264 1.546 0 40 BDAB Cn1nc(-c2ccccn2)n(CC2CC2)c1=O 585651819 SYLNJOLXEYQMIB-UHFFFAOYSA-N 230.271 1.054 0 40 BDAB CCONC(=O)c1coc(Br)c1 30603987 WPBFWHHDEVLMSI-UHFFFAOYSA-N 234.049 1.723 0 40 BDAB CC(=O)Oc1cc(O)c(C=O)c(OC(C)=O)c1 36449555 IULYROKRCRZRES-UHFFFAOYSA-N 238.195 1.055 0 40 BDAB in-vitro Cc1cc(C)nc(N2CC(Cn3cccn3)C2)n1 1775966299 WUAKYASNDWWELU-UHFFFAOYSA-N 243.314 1.426 0 40 BDAB C[C@H](CO)NCc1ccc2c(c1)CCC(=O)N2C 82554155 MGKXFWPDHPNPGE-SNVBAGLBSA-N 248.326 1.066 0 40 BDAB C[C@H]1CN(Cc2ccccc2)CCCN1 62569201 NGECKXKOOXAGCQ-LBPRGKRZSA-N 204.317 1.870 0 40 BDAB in-vitro C[C@H](NC(=O)OC(C)(C)C)c1nnco1 95829686 LUQVTKJYPIONEO-LURJTMIESA-N 213.237 1.655 0 40 BDAB in-vitro CC(C)(C)C(=O)N1CCC(S(C)(=O)=O)CC1 96098146 XQWAFCYHOVTKIY-UHFFFAOYSA-N 247.360 1.068 0 40 BDAB O=C(C[C@@H]1CCCN1)N1CCOc2ccccc21 42171437 USUDCPKPCFIHBA-NSHDSACASA-N 246.310 1.554 0 40 BDAB O=C1CCCCC(=O)NCCCCCCN1 4984466 SXNYYEPTQTZOHG-UHFFFAOYSA-N 226.320 1.353 0 40 BDAB in-vitro C[C@H]1C[C@@H](NC[C@H](O)CO)CC(C)(C)C1 1677165 IMTMQBHEIQEOEX-AXFHLTTASA-N 215.337 1.144 0 40 BDAB O=c1c2nncn2ccn1CCc1ccccc1 1775972130 BPUMOUHRHYFGAE-UHFFFAOYSA-N 240.266 1.134 0 40 BDAB COCCn1c(S)nc2cccnc21 13999094 TWWYTINJIMSXIL-UHFFFAOYSA-N 209.274 1.366 0 40 BDAB C[C@H]1Cc2c(nc(-c3ccccc3)[nH]c2=O)O1 16920413 ZQOWNKCTBASKPH-QMMMGPOBSA-N 228.251 1.760 0 40 BDAB CC(C)n1cc(CNC[C@@H]2CCCO2)cn1 163970092 SLEUZDDZPIVMAL-LBPRGKRZSA-N 223.320 1.733 0 40 BDAB CNCc1nc(=O)c2c3c(sc2[nH]1)CCCC3 31760988 OSWPWNLULQWKAH-UHFFFAOYSA-N 249.339 1.583 0 40 BDAB O=C(O)[C@@H](O)Cc1ccccc1Cl 32009958 VKBJHUQUYGMTJL-QMMMGPOBSA-N 200.621 1.328 0 40 BDAB in-vitro CNC(=O)COC(=O)c1cc2c(s1)CCC2 5308315 ZPEINJTYWZXLTJ-UHFFFAOYSA-N 239.296 1.140 0 40 BDAB c1cc(-c2cnc(N3CCC3)nc2)co1 1239688037 GGXHBLFZPVBAHV-UHFFFAOYSA-N 201.229 1.947 0 40 BDAB O=C(CNC1CC1)N1CCCC[C@@H]1c1cn[nH]c1 225505879 SXLIPEXZABKXKF-GFCCVEGCSA-N 248.330 1.215 0 40 BDAB Nc1nccnc1C(=O)NC1CCCCCCC1 40023697 IVUASOKLBYARPN-UHFFFAOYSA-N 248.330 1.902 0 40 BDAB Cc1ccc(-c2nc(-c3nonc3N)no2)cc1 83029 ZVIRNWAHQSFZLT-UHFFFAOYSA-N 243.226 1.677 0 40 BDAB CN(C)c1cc(-c2ccccc2)nc(N)n1 40706 JZARMCYNEGDPGB-UHFFFAOYSA-N 214.272 1.792 0 40 BDAB CS(=O)(=O)c1cccc2c1CCCN2 47844125 VGZQOVHPVJSTCE-UHFFFAOYSA-N 211.286 1.448 0 40 BDAB in-vitro C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)S(C)(=O)=O 73318819 HRHCCRABPNDUPP-KXUCPTDWSA-N 247.360 1.209 0 40 BDAB O=c1c2sccc2nc2n1CCS2 34514672 CLIQYQDXAKDDRV-UHFFFAOYSA-N 210.283 1.564 0 40 BDAB CCOC(=O)[C@@H]1Oc2ccccc2O[C@H]1C 1592413 JTBHBFGHWBSLFU-GZMMTYOYSA-N 222.240 1.778 0 40 BDAB O=Cc1ccccc1C(=O)OC[C@H]1CCCO1 1689285 VNIZDAVHXBPQNW-LLVKDONJSA-N 234.251 1.835 0 40 BDAB CC[C@@H](CO)NCc1ccc(O)c(Cl)c1 43477291 COHCXEDSBRNYBL-VIFPVBQESA-N 229.707 1.906 0 40 BDAB COc1ccc(CCNCc2cnn(C)c2)cc1 2536440 BBTGXVUMZVVLIT-UHFFFAOYSA-N 245.326 1.761 0 40 BDAB COCCNCC(=O)N1[C@H](C)CCC[C@H]1C 4969255 HLZQRKRMRYSUIX-GHMZBOCLSA-N 228.336 1.012 0 40 BDAB CCC(=O)C(CC(=O)OC)C(=O)CC 57219259 BOEZSMCJYIONRW-UHFFFAOYSA-N 200.234 1.124 0 40 BDAB C[C@@H](CO)N[C@H]1CCCN(Cc2ccccc2)C1 35602161 WIZHUUSXTOOWCZ-ZFWWWQNUSA-N 248.370 1.621 0 40 BDAB C[C@H](NC(=O)NCc1ccco1)[C@H]1CCCO1 44917361 NJHSKUIKHCNKRL-GXSJLCMTSA-N 238.287 1.646 0 40 BDAB C[C@H]1CCCCN1Cn1ncn(C)c1=S 3258287 KWEMADHZBVHJSW-VIFPVBQESA-N 226.349 1.783 0 40 BDAB O=C(O)c1sccc1NC(=O)C1CC1 22141617 PYRBWOPHGUTADS-UHFFFAOYSA-N 211.242 1.795 0 40 BDAB C[C@@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O 11888972 SFPYKWFRFTVWDH-SCSAIBSYSA-N 247.172 1.307 0 40 BDAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 102236126 POESARFBVDOHKT-ZRUAGYDASA-N 224.256 1.764 0 40 BDAB CN(Cc1ccccc1)c1ccc2nnnn2n1 12755614 CHEVUVWMYFIOBM-UHFFFAOYSA-N 240.270 1.156 0 40 BDAB O=C(NCC1CC1)C1[C@H]2[C@@H]3C4CC5[C@H]3[C@H]5[C@@H]4[C@@H]12 100586359 WZVNWIOAJICPLB-KNAQMKENSA-N 229.323 1.517 0 40 BDAB COc1ccc([C@H](NCCO)C(F)(F)F)cc1 96002588 NFBWKKMPYTWGIZ-JTQLQIEISA-N 249.232 1.881 0 40 BDAB CCCCN[C@@H](C(=O)OCC)[C@@H]1CCCOC1 96007169 XZSOCJXCTKVORG-VXGBXAGGSA-N 243.347 1.734 0 40 BDAB COC(=O)C(=C\Nc1ccccc1)/C=C/C(=O)O 22049169 FJKGPQZCFBLFIG-GOJKSUSPSA-N 247.250 1.796 0 40 BDAB in-vitro Cc1nccn1[C@@H](C(=O)O)c1ccccc1 13483667 YFYZIRGMDHGXCD-LLVKDONJSA-N 216.240 1.866 0 40 BDAB CCCSc1nnc(C(F)(F)F)n1N 4294073 DHMVOTSGCUIXCU-UHFFFAOYSA-N 226.227 1.513 0 40 BDAB CCS[C@@H]1CCC[C@@H](NS(C)(=O)=O)C1 98018498 BNMDAHWRSRTRHS-RKDXNWHRSA-N 237.390 1.600 0 40 BDAB Cc1ccc2c(c1)c(=O)c1c3n2CNC[C@H]3CC1 4358009 HAORFKQHRFVTTB-SNVBAGLBSA-N 240.306 1.900 0 40 BDAB CCn1cc(C(=O)O[C@H](C)CSC)cn1 96452574 BWVOSMSJPIVWKL-MRVPVSSYSA-N 228.317 1.811 0 40 BDAB COC(=O)c1ccccc1O[C@@H]1C=C(C)C(=O)O1 4664653 FJAHBYKOAJAKRS-NSHDSACASA-N 248.234 1.681 0 40 BDAB CCCCCCN1CCC[C@@H]1CS(N)(=O)=O 71920937 GMIBMSRXNHQKLE-LLVKDONJSA-N 248.392 1.320 0 40 BDAB N[C@H]1CCC[C@@H]1C(=O)N1Cc2ccccc2C1 85373803 KDKHCURQUSIWTO-STQMWFEESA-N 230.311 1.656 0 40 BDAB COc1cccc([C@@](N)(C(=O)O)C(F)(F)F)c1 69548543 TZGOEAGUFDXFRQ-SECBINFHSA-N 249.188 1.496 0 40 BDAB in-vitro Cc1cc(O)ccc1Nc1nncc(O)n1 8997391 LWLLGYBUDVSFQY-UHFFFAOYSA-N 218.216 1.335 0 40 BDAB O=C(O)C1(Oc2ccccc2)CCNCC1 72233361 LVSMSGIDDYYKEW-UHFFFAOYSA-N 221.256 1.272 0 40 BDAB COC(=O)[C@@H](NCc1ccon1)C(C)(C)C 84241029 WPYYXQAPUFOHJM-SECBINFHSA-N 226.276 1.352 0 40 BDAB O=C(O)CN(C(=O)C[C@H]1CCCCO1)C1CC1 95031087 BBKVIUGSIYYPKX-SNVBAGLBSA-N 241.287 1.021 0 40 BDAB O=C(COc1ccccc1O)NCc1ccco1 89814412 ZRVXJQFUKORTRJ-UHFFFAOYSA-N 247.250 1.680 0 40 BDAB CSCCNCCCNCCSC 68605020 SGUKOFDHHHIPAV-UHFFFAOYSA-N 222.423 1.282 0 40 BDAB CSc1ncc(C(=O)N2CCCCC2)cn1 408527720 CKIHOVONXREMRT-UHFFFAOYSA-N 237.328 1.825 0 40 BDAB Cc1nn(C)c(C)c1C(=O)N1CCCCC1 69182521 HOMYBJMZRPUGRO-UHFFFAOYSA-N 221.304 1.663 0 40 BDAB CO[C@H](C)CCC(=O)Nc1cnccn1 126448619 VCHKLGLVTVUFSN-MRVPVSSYSA-N 209.249 1.230 0 40 BDAB CSCc1cccc(N2C(=O)C=CC2=O)c1 62702101 UGHXFHUCTOAEDH-UHFFFAOYSA-N 233.292 1.979 0 40 BDAB O=C(c1ccc2c(c1)OCO2)C(F)F 39055218 MEJWZXHPUVIYSW-UHFFFAOYSA-N 200.140 1.863 0 40 BDAB NC[C@H]1OC(=O)C(Oc2ccccc2)=C1Cl 35181685 DDATWHOFTFMXER-MRVPVSSYSA-N 239.658 1.400 0 40 BDAB O[C@@H](c1cnc(Cl)cn1)C(F)(F)F 1536121407 DHCSEARKBLANNX-YFKPBYRVSA-N 212.558 1.726 0 40 BDAB CN(C)c1ccc([C@@H]2CCCCN2C=O)cn1 72212628 LODPICLHMTWZRG-LBPRGKRZSA-N 233.315 1.831 0 40 BDAB Cc1cccc2ccc(=O)n(CC(=O)O)c12 72220961 ACJKWPKYOGJDEJ-UHFFFAOYSA-N 217.224 1.395 0 40 BDAB Cc1ccc(N2CCC(O)CC2)c(N)c1 37401134 KZHFOUNCCLELED-UHFFFAOYSA-N 206.289 1.538 0 40 BDAB C[S@](=O)c1c[nH]c2cc(F)ccc2c1=O 36426943 PPXCGMOIZWOPRO-OAHLLOKOSA-N 225.244 1.405 0 40 BDAB CCc1nn(-c2ccc(C=O)c(O)c2)nc1C 39223583 XNMHRBMOAIGPOK-UHFFFAOYSA-N 231.255 1.656 0 40 BDAB NC[C@@H](N)c1c(Cl)cccc1Cl 35677011 RZAHNHAAWBMEIF-SSDOTTSWSA-N 205.088 1.952 0 40 BDAB O=C(C[C@H]1CCCO1)N1CCC[C@H]1c1cc[nH]n1 72361423 KNOZZNBXIFUNJI-PWSUYJOCSA-N 249.314 1.642 0 40 BDAB CCOC(=O)[C@@H]1CN(Cc2ccccc2)CCN1 83433947 UWNOIXYBDFFGTL-ZDUSSCGKSA-N 248.326 1.024 0 40 BDAB CS[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 40523173 KTZBCJMDJLAIPY-IWSPIJDZSA-N 217.334 1.374 0 40 BDAB CCc1ccc2c(c1)C(=O)[C@@H]1C[C@]1(C(=O)O)O2 85392630 LZRIKWBDKHKVBI-ZANVPECISA-N 232.235 1.667 0 40 BDAB COC(=O)[C@H]1C[C@H](N)c2cc(F)ccc2O1 40546782 GKJNKHRZXFQWAP-WCBMZHEXSA-N 225.219 1.150 0 40 BDAB CN1C[C@@H](CO)[C@H](c2ccc(F)cc2)C1 80490224 ZMPBLBRIIUTUJO-JQWIXIFHSA-N 209.264 1.463 0 40 BDAB CN(C)C(=O)c1cccc(NC(N)=S)c1 85389697 QYZFHGMHTDQRAM-UHFFFAOYSA-N 223.301 1.044 0 40 BDAB CSc1c2c(cc3c1[C@@H](O)CNC3)OCO2 95470381 ZVUQNPWHQPXHEY-ZETCQYMHSA-N 239.296 1.274 0 40 BDAB O=c1c(Cl)c[nH]cc1Br 95761184 RLXBATAKNYQHFC-UHFFFAOYSA-N 208.442 1.791 0 40 BDAB CN(C)c1cccc(CN2CC[C@@H](N)C2)c1 96523506 BCPOOWULFFLMKH-GFCCVEGCSA-N 219.332 1.286 0 40 BDAB CN1CCC[C@H](Oc2ccncc2N)C1 96526672 DALQVUQLIZHRTO-VIFPVBQESA-N 207.277 1.137 0 40 BDAB O=c1c2c(cnn1C1CCCC1)CNCC2 95098012 XVLSGADCZQVRCE-UHFFFAOYSA-N 219.288 1.004 0 40 BDAB NCc1ccc2nnc(-c3cccc(F)c3)n2c1 98214131 HZJZDEKLIRVYIY-UHFFFAOYSA-N 242.257 1.994 0 40 BDAB O=C(c1ccco1)N1CCC[C@]2(CCNC2)C1 96216614 LRXMSLRSYJUXGP-CYBMUJFWSA-N 234.299 1.495 0 40 BDAB C1Cc2nc(C3CC3)nc(N3CCNCC3)c2C1 96516921 SYCHBDMMQBWRFN-UHFFFAOYSA-N 244.342 1.252 0 40 BDAB CNC(=O)c1cccc([C@@H]2CCCN2C(C)C)n1 257309634 UBSYWXVMNBXDHU-ZDUSSCGKSA-N 247.342 1.987 0 40 BDAB Cc1ccc([C@H](C)NC(=O)c2cnsn2)o1 65513507 QRJHFLLYWWUFPB-ZETCQYMHSA-N 237.284 1.931 0 40 BDAB CSCC(=O)N[C@H](C)c1cnn(C)c1C 47491984 RZGTWCDXSVALFF-SSDOTTSWSA-N 227.333 1.269 0 40 BDAB CC[C@H]1CN(Cc2ccnc(N)c2)CCO1 52720782 FPKVPKUSVSMLDJ-NSHDSACASA-N 221.304 1.275 0 40 BDAB Cc1cc(I)on1 95643273 KJLKRLDWQPENMK-UHFFFAOYSA-N 208.986 1.588 0 40 BDAB in-vitro CC[C@H](C)NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 42645623 HHTIRPMDMVELSY-VHSXEESVSA-N 226.320 1.158 0 40 BDAB CC[C@]1(C2=CCCCC2)C(=O)NC(=O)N=C1N 2045109 GQOBBLOIUJQHMN-GFCCVEGCSA-N 235.287 1.490 0 40 BDAB in-vitro COc1ccc(OC)c(NCC(=O)O)c1 8702696 YTERXQSCHORQBX-UHFFFAOYSA-N 211.217 1.200 0 40 BDAB NCCc1c2c(cc3c1OCC3)OCC2 13757086 TUZLDMANNCPSHX-UHFFFAOYSA-N 205.257 1.058 0 40 BDAB CCOC(=O)Nc1ccc(CC(=O)O)cc1 19389955 QVLGETWUPQPASH-UHFFFAOYSA-N 223.228 1.882 0 40 BDAB CCNC(=S)Nc1ccccc1C(=O)O 205306189 CZDBHAURONDHOQ-UHFFFAOYSA-N 224.285 1.691 0 40 BDAB CCOC(=O)CNC(=O)Nc1ccccc1 3170923 WTBCSBAIFFFGKI-UHFFFAOYSA-N 222.244 1.371 0 40 BDAB CC(C)(C)c1ccc(CN2CCNC(=O)C2)cc1 7450416 JMYQDPGIXRBTOC-UHFFFAOYSA-N 246.354 1.916 0 40 BDAB CCCNC(=O)COC(=O)c1sccc1C 3315748 FUHSRFIHJALJEX-UHFFFAOYSA-N 241.312 1.740 0 40 BDAB CC(=O)N1CC[C@@H](Oc2ccc(C)cn2)C1 238948092 WPQIPASBSJBARQ-LLVKDONJSA-N 220.272 1.390 0 40 BDAB O=C(O)CCC(=O)O[C@H]1C[C@@H]2CC[C@@H]1C2 100006720 JSLHQOQJMVNMBF-HLTSFMKQSA-N 212.245 1.583 0 40 BDAB COC(=O)C(C)(C)NC(=O)Cc1cccs1 30578791 DHICGQNVMCSLLH-UHFFFAOYSA-N 241.312 1.358 0 40 BDAB Cc1cc(N)ccc1NC(=O)[C@H]1CCCO1 20157085 XCIVEGSOWIWKCU-LLVKDONJSA-N 220.272 1.695 0 40 BDAB CCO[C@@H](C)C(=O)NCCc1cccs1 40523460 HRWZYOOQQLHBAH-VIFPVBQESA-N 227.329 1.832 0 40 BDAB O[C@H]1CCCC[C@H]1NCc1cccc2c1OCO2 40667466 DTHVCOVZCWXTNT-NEPJUHHUSA-N 249.310 1.808 0 40 BDAB CCc1nnsc1C(=O)Nc1ccn(C)n1 32778151 UKGNQACJQREIHS-UHFFFAOYSA-N 237.288 1.086 0 40 BDAB CCC(=O)n1nc(-c2ccc(C)cc2)nc1N 350052 DXFCVRLNDSYCLJ-UHFFFAOYSA-N 230.271 1.886 0 40 BDAB c1csc(CNCCn2cccn2)c1 42351687 HIGHJPURYXZWND-UHFFFAOYSA-N 207.302 1.734 0 40 BDAB COc1ccc2c(c1OC)C(=O)O[C@@H]2OC 63945 LQKGJNWATGCZSR-NSHDSACASA-N 224.212 1.519 0 40 BDAB Cc1ccccc1[C@H]1N[C@@H](C(=O)O)CS1 102665 QZTWUCKRQBPLEB-ZJUUUORDSA-N 223.297 1.783 0 40 BDAB COC(=O)C[C@@H]1NC(=O)c2ccccc21 78976111 VQDYXVYRKPNTGL-VIFPVBQESA-N 205.213 1.034 0 40 BDAB in-vitro CC1(C2=CCCCC2)C(=O)NC(=S)NC1=O 1656283 XTRFMRJDUPSQNN-UHFFFAOYSA-N 238.312 1.024 0 40 BDAB O=C(Cc1ccccc1)OC[C@H]1CCCO1 1874302 WFCXNQRMOLKRMG-GFCCVEGCSA-N 220.268 1.951 0 40 BDAB O=c1[nH][nH]c(=O)c2cc3c(cc12)CCCCCC3 3847012 UPNPFVSVSJTXTF-UHFFFAOYSA-N 244.294 1.875 0 40 BDAB CC(C)S(=O)(=O)c1nc2ccccc2[nH]1 26423529 XMZCDRYNNPAJRJ-UHFFFAOYSA-N 224.285 1.745 0 40 BDAB CCCNC(=O)[C@@H]1CNc2ccccc2O1 2015630 MNXXJUKTNKKCCX-NSHDSACASA-N 220.272 1.386 0 40 BDAB in-vitro CC(C)(C)CCNC(=O)C1CCOCC1 58355971 QXXHAIYARZYHNN-UHFFFAOYSA-N 213.321 1.965 0 40 BDAB NC[C@@H]1CN(Cc2ccc(F)cc2)C(=O)O1 19668906 NKGNVDFECIUWDG-SNVBAGLBSA-N 224.235 1.105 0 40 BDAB CCCCOC(=O)CNC(=O)C1CCCC1 58704004 OZWIWWGJGJWPGB-UHFFFAOYSA-N 227.304 1.636 0 40 BDAB O=C(O)c1cnn(Cc2cccnc2)c1 36777945 WCMWZVWZYCRAIW-UHFFFAOYSA-N 203.201 1.025 0 40 BDAB Cc1cc(CN2C[C@@H](C)OC[C@@H]2C)on1 45839254 FETWKMZMWBCWEK-VHSXEESVSA-N 210.277 1.592 0 40 BDAB CCOC(=O)[C@H]1C=NN(c2ccccc2)C1=O 100475909 BKAQQUZLVZCBFR-JTQLQIEISA-N 232.239 1.198 0 40 BDAB CC(=O)Nc1c(N)c2ccccc2oc1=O 100313948 UIABPEUVYSIEAK-UHFFFAOYSA-N 218.212 1.334 0 40 BDAB CC(C)[S@](=O)c1ccc(C(=O)O)cc1 37855759 RKAJHDSVSASBOZ-CQSZACIVSA-N 212.270 1.901 0 40 BDAB in-vitro O=C(O)C[C@@H](Cc1ccccc1F)C(=O)O 57953141 FIZZHEMBZKNNTJ-MRVPVSSYSA-N 226.203 1.544 0 40 BDAB CCCNS(=O)(=O)c1cccs1 3307963 JAJRCJQNSXPWHZ-UHFFFAOYSA-N 205.304 1.436 0 40 BDAB in-vitro C[C@H]1Oc2ccc(C(=O)O)cc2N(C)C1=O 22995904 LUJIBMNZMWTEDM-ZCFIWIBFSA-N 221.212 1.129 0 40 BDAB O=C(O)C[C@@H]1CCC(=O)N1c1ccccc1 39320479 ZQJITILATBGICR-JTQLQIEISA-N 219.240 1.657 0 40 BDAB CC(=O)c1cccc(N2CCNCC2)c1 49812948 OZUAYVYYMFVLEW-UHFFFAOYSA-N 204.273 1.299 0 40 BDAB COc1cc(C(=O)O)c(OC)cc1C(=O)O 5356924 PXSHXQQBOGFGTK-UHFFFAOYSA-N 226.184 1.100 0 40 BDAB biogenic COC[C@@H](C)NC(=O)c1cccc(N(C)C)c1 5658568 VEEGFYGJKVNNCC-SNVBAGLBSA-N 236.315 1.517 0 40 BDAB NCc1ccnc(N2CCCCCC2=O)c1 98214002 RZTVGTYMJRFCBE-UHFFFAOYSA-N 219.288 1.447 0 40 BDAB CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccoc1 69367203 NYDWLFTVAQLARC-SNVBAGLBSA-N 238.287 1.170 0 40 BDAB Cc1cc(N[C@@H](C)[C@@H](C)n2cccn2)nc(N)n1 72269685 OPBZFKHXXORSRH-VHSXEESVSA-N 246.318 1.625 0 40 BDAB C=CC(=O)N1Cc2ccccc2NC(=O)[C@H]1C 87887856 BRUKWCJFISCRMZ-SECBINFHSA-N 230.267 1.542 0 40 BDAB C=CC(=O)N1Cc2ccccc2NC(=O)[C@@H]1C 87887857 BRUKWCJFISCRMZ-VIFPVBQESA-N 230.267 1.542 0 40 BDAB CC[C@@H](CC(=O)NCC(=O)OC)C(C)C 84727114 UFDGLTYSIPBTFY-VIFPVBQESA-N 215.293 1.348 0 40 BDAB Cc1n[nH]c(=O)c2nc(-c3ccccc3)[nH]c12 6473999 UQOOYWSISKNUET-UHFFFAOYSA-N 226.239 1.622 0 40 BDAB COCC1(CCNC2=NCCCCN2)CC1 521396948 OLFJDNIZRAOFPI-UHFFFAOYSA-N 225.336 1.132 0 40 BDAB COc1cccc(NC(=O)c2c[nH]nc2N)c1 36939768 CQUFHRJLKCHGRQ-UHFFFAOYSA-N 232.243 1.253 0 40 BDAB CSc1nnc(CO)n1Cc1ccccc1 75844715 UCPLMCBZGSHRBO-UHFFFAOYSA-N 235.312 1.541 0 40 BDAB O=C(c1cnc([C@H]2CCCN2)cn1)N1CCCC1 72387011 MQODKPQDACRGFP-SNVBAGLBSA-N 246.314 1.137 0 40 BDAB C[C@H]1COCCN1Cc1nc(C2CC2)no1 44914263 NTMDFEVTNDIHBJ-QMMMGPOBSA-N 223.276 1.168 0 40 BDAB Nc1nc([C@H]2CCCN2)cc(C(F)(F)F)n1 72343665 SVTJUBVUWZZTMG-RXMQYKEDSA-N 232.209 1.502 0 40 BDAB CN(C)c1nc(C(N)=S)c2ccccn12 218891011 WCFZVYKRQCKLNK-UHFFFAOYSA-N 220.301 1.035 0 40 BDAB COC(=O)c1ccc(N2CCNC[C@H]2C)cc1 39952480 VBZAHOUQJUGYHM-SNVBAGLBSA-N 234.299 1.271 0 40 BDAB COC(=O)N1CC[C@@H](Nc2ccccn2)C1 78408688 VJQBCOMRWRXDSZ-SECBINFHSA-N 221.260 1.334 0 40 BDAB Cc1cc(C)nc([C@H]2CCCCN2C(=O)CN)n1 72361446 CDWIDQYVSBCBLB-LLVKDONJSA-N 248.330 1.106 0 40 BDAB Cn1ncc(I)c1C1CC1 72339209 QJZFZGGEGHGDEE-UHFFFAOYSA-N 248.067 1.902 0 40 BDAB N[C@@H](CO)c1cc(Cl)ccc1Cl 72198013 GTRJRSYOEJFYII-QMMMGPOBSA-N 206.072 1.986 0 40 BDAB C[C@@H](C1CCC1)N(C)[C@H](C)C[S@](C)=O 192639247 PHQUCYWFAKTPFT-BFVZDQMLSA-N 217.378 1.874 0 40 BDAB CC(=O)Nc1ccc(O[C@@H]2CCCNC2)cc1 42782844 KOWKXFGBHYHGDS-CYBMUJFWSA-N 234.299 1.776 0 40 BDAB C[C@H]1C[C@H](C)CN(c2nsnc2O)C1 85394982 WCDKXCPBKRQGAK-BQBZGAKWSA-N 213.306 1.726 0 40 BDAB CCCCOc1ccc2[nH]c(=O)c(=O)[nH]c2c1 85390633 UKNFQPQLWUNFFJ-UHFFFAOYSA-N 234.255 1.395 0 40 BDAB COCCNC(=O)N1CCC(C(C)C)CC1 80593249 MGHZOHMZZWRVOM-UHFFFAOYSA-N 228.336 1.710 0 40 BDAB N[C@@H](C(=O)O)c1c(Cl)cncc1Cl 199809748 ZDVUWQDTNWSYFY-ZCFIWIBFSA-N 221.043 1.473 0 40 BDAB NC(=S)C[C@H]1C(=O)Nc2ccccc21 96529694 GTMXOUKMADYSKC-SSDOTTSWSA-N 206.270 1.399 0 40 BDAB Ic1cn2ccccc2n1 96134243 SDSBDQCXPSOHTP-UHFFFAOYSA-N 244.035 1.939 0 40 BDAB O=C(O)c1ccc(OCC2CC2)cc1O 95722486 XDVZIKMNINXPTL-UHFFFAOYSA-N 208.213 1.879 0 40 BDAB O=c1[nH]ccn2nc(-c3ccco3)cc12 96516329 PSCDPUCMIANNOJ-UHFFFAOYSA-N 201.185 1.283 0 40 BDAB CCS(=O)(=O)C(Cl)(Cl)[C@H](O)C1CC1 96519686 VIHATSDOBVNMHW-ZCFIWIBFSA-N 247.143 1.323 0 40 BDAB Fc1cccc2c1NCC21CCNCC1 96261773 XUMYFUDRMKXBKG-UHFFFAOYSA-N 206.264 1.872 0 40 BDAB CC(C)c1ccc2c(n1)NC(=O)[C@@H](N)C2 242722933 XYLSGRXGMDFIQO-QMMMGPOBSA-N 205.261 1.027 0 40 BDAB CSCCOc1ccc(C)nc1CO 164944524 FKODRUITJKNPEW-UHFFFAOYSA-N 213.302 1.624 0 40 BDAB CC[C@@H]1[C@@H](C(=O)O)CC(=O)N1c1ccccc1 521396004 BMTVIDKHQBSNRG-WDEREUQCSA-N 233.267 1.903 0 40 BDAB CCOCCOC(=O)c1cccc2[nH]cnc12 263584263 OAIGTIRTVMRITO-UHFFFAOYSA-N 234.255 1.756 0 40 BDAB Cc1cc2[nH]c(=O)n(-c3ccccc3)c(=O)c2[nH]1 96032970 JSLSXZBZEPWJAG-UHFFFAOYSA-N 241.250 1.316 0 40 BDAB CS(=O)(=O)NCc1ccc(-c2ccco2)o1 575607310 ZOZBRBSPUBWNNN-UHFFFAOYSA-N 241.268 1.589 0 40 BDAB C[C@@H]1CC(=O)NCCN1c1nc2ccccc2o1 71889418 PDHXGMCAHBGHIC-SECBINFHSA-N 245.282 1.543 0 40 BDAB CCN(C(=O)OC(C)(C)C)C1CCNCC1 43861813 JGRCDKUNLLBMTE-UHFFFAOYSA-N 228.336 1.995 0 40 BDAB in-vitro Cc1nnc(N[C@@H]2C[C@H]3CC[C@H]2O3)s1 107589686 MCGILFINBXYNNW-BWZBUEFSSA-N 211.290 1.578 0 40 BDAB CO[C@@H](C)C(=O)N[C@@H]1CSC1(C)C 306708888 OKWKUQKFWMMNPT-NKWVEPMBSA-N 203.307 1.032 0 40 BDAB Cc1ccc(C(=O)O)c(-n2nccn2)c1 223514437 BNQGLGYSTMVCTO-UHFFFAOYSA-N 203.201 1.274 0 40 BDAB CSCC[C@@H](O)CNC(=O)c1ccco1 1888890761 IQQUWFKCKSPFOP-MRVPVSSYSA-N 229.301 1.123 0 40 BDAB O=C1C[C@H](Sc2ccccc2)[C@H]2CO[C@@H]1O2 14987387 DHCDASQHIRYVRW-GRYCIOLGSA-N 236.292 1.862 0 40 BDAB CN(c1ncc(Cl)cn1)[C@@H]1CC[C@@H]1O 585298374 URWAKZGBCZPJPN-SFYZADRCSA-N 213.668 1.090 0 40 BDAB CO[C@H]1NC(=S)N(C(C)(C)C)C1(C)C 5742389 FHTHLZWQPLPXLK-SSDOTTSWSA-N 216.350 1.726 0 40 BDAB Cc1ccc(S(=O)(=O)N=S=O)cc1 5218140 VKTSIMMJOIPMGE-UHFFFAOYSA-N 217.271 1.080 0 40 BDAB CC(=O)c1nn(-c2cccc(O)c2)c(=N)s1 5726512 JOIKFAQOSLSBBE-UHFFFAOYSA-N 235.268 1.321 0 40 BDAB CC[N+]1=C2Sc3ccccc3N2C[C@H](O)C1 12341668 STEZUGZMSNHUFL-SECBINFHSA-N 235.332 1.362 0 40 BDAB Cc1ccc(Nc2nc(N)nc(N)c2C=O)cc1 13282869 UMJHPTLILDCPRB-UHFFFAOYSA-N 243.270 1.506 0 40 BDAB CC[C@H](CO)NC(=O)CCc1ccccc1 16611343 HGRIJPAYACXQQU-GFCCVEGCSA-N 221.300 1.506 0 40 BDAB C/C=C/c1ccc(OCC(N)=O)c(OC)c1 5455541 IRHIKBJZOZZXJI-ONEGZZNKSA-N 221.256 1.592 0 40 BDAB Nc1nc(N)nc(C23CC4CC(CC(C4)C2)C3)n1 23808 SJKPFXJLDBQXRP-UHFFFAOYSA-N 245.330 1.504 0 40 BDAB O=C(CC(F)(F)F)NC[C@H]1CCCNC1 19279246 GUHPYIIAFSBCPO-ZETCQYMHSA-N 224.226 1.055 0 40 BDAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCCC1 12975056 MCYHKOPEZCDBFR-UHFFFAOYSA-N 245.282 1.985 0 40 BDAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)O)o1 32627110 GNFFMTLNRGEWKJ-UHFFFAOYSA-N 247.272 1.055 0 40 BDAB in-vitro CCN(CC(=O)O)C(=O)C1CCCCCC1 53713543 RKADMVQADPRKQC-UHFFFAOYSA-N 227.304 1.890 0 40 BDAB Cc1cc(C)cc(CN2C[C@H]3[C@@H](CN)[C@H]3C2)c1 107745749 FCENSDPJCKIYCY-QDMKHBRRSA-N 230.355 1.940 0 40 BDAB N[C@H]1COC[C@@H]1Oc1ccc2ccccc2n1 585651869 QXKMKJFGROOIMG-JQWIXIFHSA-N 230.267 1.340 0 40 BDAB O=C(NCCN1CCCCCC1)c1ccncc1 40510069 BILUODIGBWAPSB-UHFFFAOYSA-N 247.342 1.687 0 40 BDAB Cc1ccc(/C=C/C(=O)Nn2cnnc2)cc1 483848 ZRRRGYNYSHEKKO-VOTSOKGWSA-N 228.255 1.370 0 40 BDAB CN(C)[C@@H](c1cccnc1)C1COCOC1 241 SMZVRZPJXBGNFT-LBPRGKRZSA-N 222.288 1.305 0 40 BDAB in-man Cc1cccc2c1NC(=O)C21OCCCO1 297663 OSQQFTPSZUWMSY-UHFFFAOYSA-N 219.240 1.537 0 40 BDAB Cc1nnsc1S(=O)(=O)C(C)C 1385589 KLZWLDGBNZSDAY-UHFFFAOYSA-N 206.292 1.029 0 40 BDAB O=S(=O)(c1cnns1)C1CCCCC1 1391452 WIYLUCZWKRLCAZ-UHFFFAOYSA-N 232.330 1.645 0 40 BDAB Cc1ccc(C(=O)C(CN(C)C)CN(C)C)cc1 1572429 HGUJNVFILDVAEI-UHFFFAOYSA-N 248.370 1.917 0 40 BDAB O=C(O)CCCC(=O)NCc1cccs1 4784111 FGXQRFQLRCKSSS-UHFFFAOYSA-N 227.285 1.619 0 40 BDAB CC(=O)Nc1c(C(=O)O)n(C)c2ccccc12 6857027 SQEOLIBGGUSKIH-UHFFFAOYSA-N 232.239 1.835 0 40 BDAB CNC(=O)[C@H](C)OC(=O)c1cc(C)cc(C)c1 26421937 WCCURAPZPRDMFM-JTQLQIEISA-N 235.283 1.595 0 40 BDAB CO[C@H](C(=O)N1CCN(C)CC1)c1ccccc1 8091774 BXQPJMWMWQBTEA-ZDUSSCGKSA-N 248.326 1.148 0 40 BDAB CSc1nc(N)n2nc(C3CC3)cc2n1 8655601 KFEPEUMSMXEAOI-UHFFFAOYSA-N 221.289 1.306 0 40 BDAB Cc1cc(C)nc(N[C@@H](C(=O)O)C(C)C)n1 1907110 IQCAKXCKEWRBAD-SECBINFHSA-N 223.276 1.615 0 40 BDAB COCCCNS(=O)(=O)c1ccc(C)cc1 2064307 DXCOLEGHADOOLL-UHFFFAOYSA-N 243.328 1.310 0 40 BDAB O=C(O)c1ccnc(COc2ccccc2)n1 54792680 ONEPQAMYOMUNAR-UHFFFAOYSA-N 230.223 1.754 0 40 BDAB C[C@@H](NC(=O)c1cnn(C)c1)[C@H]1C[C@H]2CC[C@H]1C2 103150848 CDJVJVQZLRKDHG-MPPDQPJWSA-N 247.342 1.975 0 40 BDAB COCCOc1cc(C(=O)OC)ccc1N 37289859 GYVLOVYWENUQGT-UHFFFAOYSA-N 225.244 1.081 0 40 BDAB O=C1N[C@@H]2[C@@H]3c4ccccc4[C@H]([C@H]4C[C@H]34)[C@@H]12 104285994 RENOCYNINGFNNH-LSUSWQKBSA-N 211.264 1.632 0 40 BDAB CN1C(=O)C[C@H](C(=O)O)c2ccc(F)cc21 62712366 RRAKWOPMPVLEGO-QMMMGPOBSA-N 223.203 1.360 0 40 BDAB COC(=O)c1cnc(C)nc1-c1ccncc1 4039209 TYFOAEVLLLPGLS-UHFFFAOYSA-N 229.239 1.634 0 40 BDAB CCn1nc(C)cc1NC(=O)[C@H]1CCCO1 28305699 UNSOZZYNMSGFPN-SECBINFHSA-N 223.276 1.329 0 40 BDAB CC(C)C[C@@H](C)NCc1ccc(C(N)=O)o1 90179872 UQMWNJOTQGZTBE-SECBINFHSA-N 224.304 1.903 0 40 BDAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C1CC1 7702941 FIMXIBZIQAXRNS-QMMMGPOBSA-N 243.303 1.903 0 40 BDAB CC(C)[C@@H](C)NCc1ccnc(N(C)C)n1 97034838 SPACTEBCQZOKDD-SNVBAGLBSA-N 222.336 1.677 0 40 BDAB Cn1cc([C@@H]2CCCN2CCn2cccn2)cn1 69662738 UBVBUVXZNVHVRL-ZDUSSCGKSA-N 245.330 1.454 0 40 BDAB Cc1[nH]ccc1C(=O)NCc1ncoc1C 95450899 JJGHFGBASVZPBE-UHFFFAOYSA-N 219.244 1.550 0 40 BDAB CN(Cc1nccc2ccccc12)C(=O)CN 79422188 KPMNHYBWLWQKEW-UHFFFAOYSA-N 229.283 1.152 0 40 BDAB COCCC(=O)N1CCCC[C@H]1c1ccncn1 72383336 AKXIUPPWMZOXHN-LBPRGKRZSA-N 249.314 1.567 0 40 BDAB CCOC(=O)[C@@H]1C[C@@H](O)c2ccccc2O1 503851015 CIPIWXNIUAXRBO-KOLCDFICSA-N 222.240 1.434 0 40 BDAB in-vitro Cc1nn(C)c(C)c1CCC(=O)N1CCCC1 32862197 XKMQBVGLJKHEPV-UHFFFAOYSA-N 235.331 1.592 0 40 BDAB COc1ccnc(N(C)C2CCCC2)n1 32853484 SQHPDTXYWBPVGG-UHFFFAOYSA-N 207.277 1.864 0 40 BDAB C[C@@]1(O)Cc2[nH]nc(O)c2[C@H](c2ccccc2)C1 35326968 UXNHNQWNKCHOIN-HZMBPMFUSA-N 244.294 1.944 0 40 BDAB CSc1nccc(N2CCC[C@H](O)C2)n1 72203226 QGRBHTGCPAWUDJ-QMMMGPOBSA-N 225.317 1.160 0 40 BDAB c1ccc2c(CN3CCCNCC3)c[nH]c2c1 38087063 QOWGNRASWUUKJV-UHFFFAOYSA-N 229.327 1.963 0 40 BDAB CC(=O)Nc1ccc(-n2ccnc2)c(F)c1 36426704 IWALYPJTHSQIMM-UHFFFAOYSA-N 219.219 1.970 0 40 BDAB CNc1cc([C@H]2CCCN(C(C)=O)C2)nc(C)n1 72187788 QWESQGFDGCBCFZ-NSHDSACASA-N 248.330 1.553 0 40 BDAB Cn1ccnc1C[C@H]1CCN(C(=O)C(C)(C)C)C1 72383315 DTSDKGMRJLOPNM-LLVKDONJSA-N 249.358 1.857 0 40 BDAB Cc1ccsc1CN(C(=O)[C@H](C)N)C1CC1 79436449 UYWJHHRNBNDJEO-VIFPVBQESA-N 238.356 1.895 0 40 BDAB CCc1c(C(=O)O)nn2c1OCCCC2 218297219 QCVUXVSAXCMARB-UHFFFAOYSA-N 210.233 1.316 0 40 BDAB COC(=O)c1cccc2c(CN)c[nH]c12 89204268 KRVKDODSAQNJCS-UHFFFAOYSA-N 204.229 1.413 0 40 BDAB C[C@@H]1CCCCN1c1nc(N)nc(Cl)n1 42783597 MOCIDGCPSDMNAN-ZCFIWIBFSA-N 227.699 1.486 0 40 BDAB CCN(CC)C(=O)C(F)(F)Br 85397083 BOHBJODHDSWYFG-UHFFFAOYSA-N 230.052 1.843 0 40 BDAB C[C@H]1CNCC[C@]1(O)Cc1cccc(F)c1 229560817 QQPOBZIWHRRRCP-GWCFXTLKSA-N 223.291 1.729 0 40 BDAB Nc1ccc(Cl)c(C(=O)N2CCN=C2O)c1 85400298 FCBFGPBFJVJRRH-UHFFFAOYSA-N 239.662 1.292 0 40 BDAB Cc1nc(C2CC2)ncc1C(=O)NC1CC1 222560234 MLYIYGFYHLLKNZ-UHFFFAOYSA-N 217.272 1.555 0 40 BDAB CC(C)N1CCC([C@H](F)C(=O)O)CC1 88157328 LLESZBYKMPTATM-VIFPVBQESA-N 203.257 1.530 0 40 BDAB CNc1ccc(CN2CCOCC2)cc1 82710763 OELUZVAXTQPFAY-UHFFFAOYSA-N 206.289 1.561 0 40 BDAB CCN1c2ccccc2CC[C@@H]1C(=O)O 96510392 BFCAEXLSVJEQQN-LLVKDONJSA-N 205.257 1.912 0 40 BDAB COC(=O)c1cc(F)c(F)c(OC)c1 238362285 ADIBIQFDNMSLGV-UHFFFAOYSA-N 202.156 1.760 0 40 BDAB CCOC(=O)[C@H]1COc2ccc(OC)cc2C1 90470923 WTCDHWYGTZFIJV-SNVBAGLBSA-N 236.267 1.809 0 40 BDAB CC[C@@H]([C@@H](N)c1ccc(C)cc1)S(C)(=O)=O 96524885 UMDNLKUZIWUFBZ-RYUDHWBXSA-N 241.356 1.818 0 40 BDAB c1ncc(C[C@@H]2CC3(CCOCC3)CO2)cn1 257273494 NGURZYLPNBROGZ-GFCCVEGCSA-N 234.299 1.605 0 40 BDAB CC(C)n1ncc(C(=O)N2CCCC2)c1N 257893157 JJCDBLALABWQST-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB Cn1ncc2c1C[C@@H](C(N)=S)CCC2 575422958 DTSVRMOZDSWOBU-ZETCQYMHSA-N 209.318 1.201 0 40 BDAB NC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1 685937783 REDQMLMVCSFOLY-UHFFFAOYSA-N 231.207 1.744 0 40 BDAB Cn1cc(CO)c2ncc(Br)cc21 953123273 BEWRSGZQWNNIGX-UHFFFAOYSA-N 241.088 1.828 0 40 BDAB COC(CNC(=O)c1ccc(F)cc1)OC 40418046 DHWYPNXBQHLILW-UHFFFAOYSA-N 227.235 1.174 0 40 BDAB CC(C)(C)c1ccc(=O)n(Cc2cccnc2)n1 193610616 RTBKTBPOTNGOGM-UHFFFAOYSA-N 243.310 1.984 0 40 BDAB CC(C)(C)C(=O)/N=c1\nc2sccn2s1 147888 ZVGJSUFSBFCRBJ-JXMROGBWSA-N 241.341 1.931 0 40 BDAB CN(Cc1ccc(F)cc1)[C@H]1CC[C@H]1O 585298582 XPWICXLIUOKRRW-NWDGAFQWSA-N 209.264 1.781 0 40 BDAB CN(C)C[C@H]1[C@H]2C=C[C@H](C2)[C@H]1CN(C)C 5179422 DXCLHMIULSJBIZ-MPZDIEGVSA-N 208.349 1.548 0 40 BDAB N#CNS(=O)(=O)c1cccc2ccccc12 5905259 DIDZTWBLIOUQBU-UHFFFAOYSA-N 232.264 1.599 0 40 BDAB NNc1ccc(-c2ccc(F)cc2)nn1 11567894 MHGGAHUZDJJPHB-UHFFFAOYSA-N 204.208 1.568 0 40 BDAB COc1ccc([C@H]2CCNC[C@@H]2O)cc1 12113297 NQXYVDTXOJUWOR-NEPJUHHUSA-N 207.273 1.133 0 40 BDAB CC1=Nc2nc(N3CCCCC3)nc(N)c2C1=O 13637627 CJOQXHFBSJQYQP-UHFFFAOYSA-N 245.286 1.338 0 40 BDAB O=C(O)[C@@H]1C[C@H]2c3ccccc3N[C@@H]2CN1 17724615 XNQLMEKQPNBFCY-INTQDDNPSA-N 218.256 1.011 0 40 BDAB COc1ccccc1C[C@@]1(O)CCNC[C@H]1C 169230468 SFBYPLXOKVUBEZ-RISCZKNCSA-N 235.327 1.598 0 40 BDAB O=C(c1cnco1)N1CC[C@@H](c2ccn[nH]2)C1 205681649 FUFSSSFDVYUKGS-MRVPVSSYSA-N 232.243 1.027 0 40 BDAB COc1ccccc1NC(=O)COC(=O)C1CC1 5117751 QHMMRLMDRHFYTC-UHFFFAOYSA-N 249.266 1.587 0 40 BDAB NC[C@@H](c1ccco1)N1CCSCC1 20257088 HMLNMAFOSFZWAK-VIFPVBQESA-N 212.318 1.328 0 40 BDAB COc1ccc(-c2nnsc2N)cc1 161899 OOWWXFVMCYHRCI-UHFFFAOYSA-N 207.258 1.796 0 40 BDAB in-vitro Cc1ccccc1C(=O)N[C@@H]1CC[C@H]1O 335489175 XPBGXGWGUHZGCM-GHMZBOCLSA-N 205.257 1.248 0 40 BDAB Nc1nc(N)c2c(-c3ccccc3)ccnc2n1 15879893 HSVIGADIDMZKHT-UHFFFAOYSA-N 237.266 1.856 0 40 BDAB COC(=O)c1ccccc1-n1cccc1CO 223741500 OAVZCSSWRSCNRM-UHFFFAOYSA-N 231.251 1.756 0 40 BDAB COc1ccccc1Nc1ccc2nnnn2n1 32871748 ILUXZUGOCWRZGR-UHFFFAOYSA-N 242.242 1.272 0 40 BDAB O=C(O)c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1 20134351 BTUDGWWRQVTVDT-UHFFFAOYSA-N 238.630 1.517 0 40 BDAB in-vitro C[C@H]1CCCN(C(=O)c2cccc(N)n2)[C@H]1C 51071054 YDDYDDGCUIZMNA-UWVGGRQHSA-N 233.315 1.924 0 40 BDAB CC[C@@H](CNC(=O)c1ccccn1)N1CCCC1 40522402 MDKDIFPOPSWVGA-LBPRGKRZSA-N 247.342 1.686 0 40 BDAB Nn1c(S)nnc1-c1cc2ccccc2o1 20588227 YPVZDZBMKPWARM-UHFFFAOYSA-N 232.268 1.694 0 40 BDAB CCOC(=O)N1CCO[C@H]2CCCC[C@@H]21 41117259 IHOHISZDJLMPCF-UWVGGRQHSA-N 213.277 1.786 0 40 BDAB CC[C@@](C)(N)c1nc2c(c(=O)[nH]1)CCCCC2 71372434 BLGONPLFKWQUFD-CYBMUJFWSA-N 235.331 1.623 0 40 BDAB COC(=O)C(NC(=O)c1ccccc1)=C(C)C 174596 QDGPMUHTLVHFAR-UHFFFAOYSA-N 233.267 1.883 0 40 BDAB CC(=O)n1nc(-c2ccc(C)cc2)oc1=O 386036 RJKPJERJRRYODT-UHFFFAOYSA-N 218.212 1.472 0 40 BDAB CCC/C=C(/C)C1(CC)C(=O)NC(=O)NC1=O 1843770 GEIHFBCDLLEMSV-FPLPWBNLSA-N 238.287 1.495 0 40 BDAB CCNC(=O)c1ccccc1N(C)C(=O)C1CC1 56491830 SBJBCTMALAKVAK-UHFFFAOYSA-N 246.310 1.809 0 40 BDAB COc1cc(CO)cc(Cl)c1OCC(=O)O 7036987 VAGCWZQCIGDNBC-UHFFFAOYSA-N 246.646 1.304 0 40 BDAB O=C(O)[C@@H]1C[C@H]1C(=O)NCCCc1ccccc1 37719256 UAOBPCIVWJZAQG-VXGBXAGGSA-N 247.294 1.456 0 40 BDAB COC(=O)c1ncccc1OCc1cc(C)on1 89604956 ZWJWBAYKLBDJKB-UHFFFAOYSA-N 248.238 1.744 0 40 BDAB Cc1nn(C)c2c(N(C)C)nc(C3CC3)nc12 57355992 POHDPNYGMLIOJE-UHFFFAOYSA-N 231.303 1.615 0 40 BDAB COC(=O)[C@H]1CC=CCN1C(=O)OC(C)(C)C 36405970 VFGXZEMSDNAXQZ-SECBINFHSA-N 241.287 1.725 0 40 BDAB CCOC(=O)c1cc2cccc(N)c2[nH]1 11919552 CNBYMDSUCXNDIT-UHFFFAOYSA-N 204.229 1.927 0 40 BDAB in-vitro CCc1cc(=O)[nH]c(Nc2ccc(O)cc2)n1 11991404 DOIPJNKGAJRDDN-UHFFFAOYSA-N 231.255 1.782 0 40 BDAB C[C@H]1CCCCN1CCNC(=O)C1CCC1 46858867 MNDVIILYJAYKCD-NSHDSACASA-N 224.348 1.777 0 40 BDAB CC(=O)c1cccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1 47240295 LDONAKYWXMBVBA-WDEREUQCSA-N 248.238 1.493 0 40 BDAB COC[C@@H](C)NC(=O)c1cc2ccccc2[nH]1 12944596 ZNTNBNORWDBHIC-SECBINFHSA-N 232.283 1.933 0 40 BDAB COc1ccc(F)c(CN2CC[C@@H](O)C2)c1 38539008 AIBNASBNWMTWLN-SNVBAGLBSA-N 225.263 1.401 0 40 BDAB COC(=O)Cn1ccc2ccccc2c1=O 71514240 XYVYAEGNOSXPFG-UHFFFAOYSA-N 217.224 1.175 0 40 BDAB CN1CCc2ncnc(N3CCCC3)c2C1 65465985 WEQPSCIBHSQWMV-UHFFFAOYSA-N 218.304 1.065 0 40 BDAB C[C@@H]1CCCN(S(=O)(=O)C[C@@H]2CCOC2)C1 65541178 YVEJRCDYLVULLU-GHMZBOCLSA-N 247.360 1.085 0 40 BDAB CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O 65594401 IGPLYWAPXZTYRJ-UHFFFAOYSA-N 238.674 1.753 0 40 BDAB CCCNC(=O)COc1cccn2ccnc12 521396182 WIDXARAPGKGCKN-UHFFFAOYSA-N 233.271 1.239 0 40 BDAB CCOC(=O)COc1ccc(F)cc1C(C)=O 71783914 PVEKHOAVLSAHHF-UHFFFAOYSA-N 240.230 1.970 0 40 BDAB c1cc(CO[C@@H]2CO[C@]3(CCCNC3)C2)ccn1 306127916 GKOSLOWCUIWQES-UONOGXRCSA-N 248.326 1.509 0 40 BDAB COC(=O)CNC(=O)C[C@@H](C)CC(C)C 67899866 QNBWKMBQETXKDW-VIFPVBQESA-N 215.293 1.348 0 40 BDAB CCN(C(=O)COCCOC)c1cccnc1 71857414 JQBFGXUMERRXNZ-UHFFFAOYSA-N 238.287 1.098 0 40 BDAB COc1nccn(-c2ccccc2)c1=O 4484031 SNTCOLWKLKVNDI-UHFFFAOYSA-N 202.213 1.241 0 40 BDAB COC[C@@H]1CN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CCO1 179800460 SMFVSLYBRZXQQJ-XUXIUFHCSA-N 237.343 1.546 0 40 BDAB C[C@H]1C[C@H]1C(=O)NCCCn1cccn1 16957990 PUUIDFIAVOIXOW-VHSXEESVSA-N 207.277 1.045 0 40 BDAB O=C(Nc1ccccc1O)[C@@H]1CCCO1 9694344 GKZKXPZTTJEWDK-JTQLQIEISA-N 207.229 1.510 0 40 BDAB CC(C)OCCn1c(-c2cccnc2)noc1=O 69535458 NIAKAFGCYZVGHG-UHFFFAOYSA-N 249.270 1.323 0 40 BDAB NC[C@@H]1CCCC[C@@H]1Nc1cnccn1 84213349 JVPSTNDQRGSJIV-UWVGGRQHSA-N 206.293 1.406 0 40 BDAB CC(C)CSCCCN1C(=O)CCC1=O 95972983 WIWHOYMZLZJMPT-UHFFFAOYSA-N 229.345 1.915 0 40 BDAB O=C(Nc1nncs1)[C@@H]1C[C@H]2CC[C@@H]1O2 72648322 MUXZBWXVJUEUKN-QYNIQEEDSA-N 225.273 1.044 0 40 BDAB CCNc1ncc(CNCCCOCC)cn1 62717530 CRXCHURSMIPQIQ-UHFFFAOYSA-N 238.335 1.425 0 40 BDAB COC[C@@H](C)NC(=O)c1ccccc1OC 68968498 VCRPXOMEFKOOCI-SECBINFHSA-N 223.272 1.460 0 40 BDAB COc1ccc([C@@H](C)C(=O)O)c(OC)c1 36158677 WKYQYGKEQAJAQF-SSDOTTSWSA-N 210.229 1.892 0 40 BDAB O=C1CC[C@@]2(c3ccc(F)cc3)NCCCCN12 35572415 VQQQFIOKECOMGG-CQSZACIVSA-N 248.301 1.984 0 40 BDAB O=C(O)c1cc(F)c(OC2COC2)c(F)c1 71792000 CZFAHXITHNSBSF-UHFFFAOYSA-N 230.166 1.441 0 40 BDAB CC[C@@H](O)[C@H](C)NC(=O)OC(C)(C)C 38416788 NPVSZBWGMJMOCS-JGVFFNPUSA-N 203.282 1.671 0 40 BDAB Cc1cc(=O)[nH]cc1C(=O)c1ccccc1 72223756 SQCPHIMAQOGVGA-UHFFFAOYSA-N 213.236 1.914 0 40 BDAB O=C(O)[C@H]1Cc2ccccc2C[C@H]1C(=O)O 39258221 PDIYUGFOSZZYOF-AOOOYVTPSA-N 220.224 1.187 0 40 BDAB O=C(OCc1ccccc1)N1CC=C[C@H](O)C1 34542802 LQFYFSOPRCBOMO-LBPRGKRZSA-N 233.267 1.556 0 40 BDAB CCC[C@H](N)CN1CCN(CCC)CC1 36873578 AENFXKDCVHKIFD-LBPRGKRZSA-N 213.369 1.141 0 40 BDAB c1cc(N2CCNCC2)ncc1C1=NCCCC1 72216293 RUABMBBZXVQYOD-UHFFFAOYSA-N 244.342 1.464 0 40 BDAB NCc1ccc(C[C@H]2CNC(=O)OC2)s1 218692160 MTNYMQARKRPCGG-ZETCQYMHSA-N 226.301 1.105 0 40 BDAB Cc1n[nH]cc1CNC[C@H]1CCN(C2CC2)C1 37648932 VVAMSZZBDDNAGD-LLVKDONJSA-N 234.347 1.292 0 40 BDAB CCCC(=O)N1CCC[C@H]1c1cnccn1 72361202 FDSQRSFGXUVIRT-NSHDSACASA-N 219.288 1.940 0 40 BDAB c1cn(-c2cncc([C@@H]3CCCN3)n2)cn1 72355925 ZJMUEANJXBMHLE-VIFPVBQESA-N 215.260 1.087 0 40 BDAB O=C1Oc2ccccc2C12CCNCC2 44137601 IXPNINVKWCBKDH-UHFFFAOYSA-N 203.241 1.227 0 40 BDAB c1cncc(C[C@@H]2CCN(c3cnccn3)C2)c1 72381659 GYASTWCNTNTXAS-ZDUSSCGKSA-N 240.310 1.941 0 40 BDAB CCN(C(=O)[C@H](C)N)C1CCC(N(C)C)CC1 79407250 ICEKJABMGPCNMV-UNXYVOJBSA-N 241.379 1.055 0 40 BDAB CC(C)(C)n1ncc2c1N=C(Cl)NC2 47843881 XRAYTMYJALHNQU-UHFFFAOYSA-N 212.684 1.968 0 40 BDAB Cc1ccccc1C(=O)NCCn1ccnc1C 49460692 LZHSUVDQKQBVEI-UHFFFAOYSA-N 243.310 1.930 0 40 BDAB Cc1ccccc1-c1cnn(CC(=O)O)c1 49815953 DNESXBZVCAWYHZ-UHFFFAOYSA-N 216.240 1.943 0 40 BDAB CC1(C)CC(=O)N(CC(=O)O)c2ccccc21 85398448 OYLJKVYKXZDFEQ-UHFFFAOYSA-N 233.267 1.786 0 40 BDAB FC(F)(F)c1nnc([C@@H]2CCCNC2)o1 83305364 BODYBVPVMVOJQF-RXMQYKEDSA-N 221.182 1.555 0 40 BDAB COc1ccc(NC(=O)C(C)(C)OC)cn1 223992680 ACWZZIILUFZXOV-UHFFFAOYSA-N 224.260 1.454 0 40 BDAB OCC[C@H](NC[C@H]1CCOC1)c1ccccc1 96490890 YVTGDKISTBFCBJ-OCCSQVGLSA-N 235.327 1.736 0 40 BDAB O=C(O)[C@@H]1CCN(c2cc(C3CC3)n[nH]2)C1 96517181 GJVZITIFZPLKHV-MRVPVSSYSA-N 221.260 1.198 0 40 BDAB COc1ccc(CN2CC[C@@H](N)C2)c(C)c1 96523504 MQRZHAYDVVECHM-GFCCVEGCSA-N 220.316 1.537 0 40 BDAB c1ncn2c1CNC[C@H]2COCC1CCCC1 247845277 MJFNTAAACMWZTH-ZDUSSCGKSA-N 235.331 1.734 0 40 BDAB CCn1ncc(C)c1CNCc1cnn(C)c1 256051319 IRFNBKPJIDPORR-UHFFFAOYSA-N 233.319 1.235 0 40 BDAB O=C(Cc1ccsc1)N1C[C@H]2C[C@H]1CO2 374597397 SXITWJFMIWVCGB-VHSXEESVSA-N 223.297 1.290 0 40 BDAB CC[C@H](C)N1CC(=O)N(c2ccns2)C1=O 900266984 NMUCEXNIIPNUJA-ZETCQYMHSA-N 239.300 1.710 0 40 BDAB CCN(C/C=C/C(=O)O)C(=O)OC(C)(C)C 685937484 XYFWBOFCCBZBAY-VOTSOKGWSA-N 229.276 1.884 0 40 BDAB Brc1cnc2c(c1)NCCN2 67176165 QOMPZPDKILKUGG-UHFFFAOYSA-N 214.066 1.682 0 40 BDAB in-vitro Cc1ccc(CNC(=O)c2cccnc2N)cc1 50201624 RAZBSBHNZASRCN-UHFFFAOYSA-N 241.294 1.902 0 40 BDAB COC(=O)c1ncn(CCC2CCCC2)n1 76021830 LUIKSSAFKVTPGL-UHFFFAOYSA-N 223.276 1.645 0 40 BDAB CCOc1ncc(C(=O)N(C)C)cc1Cl 96405707 SXILEXPBPXEZRD-UHFFFAOYSA-N 228.679 1.836 0 40 BDAB C[C@@H]1CCCC[C@@H]1CN1CCO[C@H](CO)C1 97372967 SVLQQXIJPAJIMQ-UPJWGTAASA-N 227.348 1.506 0 40 BDAB CC(C)=CCn1cnc(N)c2ncnc1-2 2209 BEPGTHDUUROBHM-UHFFFAOYSA-N 203.249 1.326 0 40 BDAB biogenic,in-vivo CN(C)C(=O)c1cn(C2CCCC2)nc1N 1548919106 CVDIUMNZVSKCHZ-UHFFFAOYSA-N 222.292 1.282 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](N)[C@@H]21 514269645 LKFGPMRVNCQJHB-HRDYMLBCSA-N 212.293 1.343 0 40 BDAB CC(C)c1nnc(N2CCC[C@@H]2C(N)=O)s1 1889057301 NLDUNWBVRNHFNW-SSDOTTSWSA-N 240.332 1.116 0 40 BDAB CC(C)(C)NC(=O)[C@@H]1CCN(c2cnccn2)C1 1889065489 ZTKRFHRGPRUTOU-SNVBAGLBSA-N 248.330 1.218 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H](N)C1 250595830 RGUXKOMAMWNWBO-HLTSFMKQSA-N 212.293 1.201 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H]2C[C@@H]21 258050417 REOIEUURJNTOIR-UTLUCORTSA-N 226.320 1.591 0 40 BDAB C[C@@H](CO)NC(=O)CCC1CCCCC1 35204429 FVGQHXOCVKOJQZ-JTQLQIEISA-N 213.321 1.844 0 40 BDAB CCCC[S@](=O)/C=C\C(=O)NCCC 5639560 UFPXHDDGYGEXEZ-DEBLGDTFSA-N 217.334 1.575 0 40 BDAB Nc1cnn(CCn2ccc(C(F)(F)F)n2)c1 12395579 LQLCCFCRRKSDJC-UHFFFAOYSA-N 245.208 1.381 0 40 BDAB CCOC(=O)c1cn2nc(C(C)C)nc2nc1C 14165249 SUTSQQSTFXAQSS-UHFFFAOYSA-N 248.286 1.733 0 40 BDAB Cc1noc(C[C@H](N)c2ccccc2)n1 21806824 DGYTXYALZMGNJZ-JTQLQIEISA-N 203.245 1.621 0 40 BDAB Cc1nnc2sc(-c3cccc(O)c3)nn12 163902914 XZHGDTQMCHTBIQ-UHFFFAOYSA-N 232.268 1.867 0 40 BDAB O=C(Nc1ccccn1)[C@H]1CCCNC1 19412436 NWJQAESAOMBALN-VIFPVBQESA-N 205.261 1.020 0 40 BDAB in-vitro C[C@@]1(c2ccc(F)cc2F)NC(=O)NC1=O 22164155 LPAGFHSDFLXSAZ-JTQLQIEISA-N 226.182 1.019 0 40 BDAB in-vitro O=C(NCC1(O)CCCC1)c1ccco1 36110388 CGJJKZNIFFBLPB-UHFFFAOYSA-N 209.245 1.315 0 40 BDAB Cc1c(C(=O)NCC(F)(F)F)cnn1C 40488147 QYICZOUDQFXAFP-UHFFFAOYSA-N 221.182 1.021 0 40 BDAB CCCn1nccc1C(=O)N(CC)CC 28222355 YQKSFGJUOIKPJG-UHFFFAOYSA-N 209.293 1.775 0 40 BDAB OCC1(CNc2ncnc3ncccc23)CC1 305236587 XTWLFWCWTBFDQW-UHFFFAOYSA-N 230.271 1.209 0 40 BDAB CC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1 32099966 CSLBOMVIWNCPJJ-UHFFFAOYSA-N 241.674 1.773 0 40 BDAB Cc1nc(NC(=O)C2=COCCO2)sc1C 32983767 ADASFDQHADHCHD-UHFFFAOYSA-N 240.284 1.587 0 40 BDAB c1ccc2c(N3CCNCC3)nncc2c1 21948983 DZWBPVWZCQJMGW-UHFFFAOYSA-N 214.272 1.039 0 40 BDAB in-vitro Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1 578068 GNNODMPIMQHVQL-ZDUSSCGKSA-N 233.311 1.833 0 40 BDAB O=C(NCCn1ccnc1)[C@H]1CC=CCC1 41979518 KPELLDOCQGLXNU-NSHDSACASA-N 219.288 1.356 0 40 BDAB Cc1ccc(CN2CCNCC2)c(F)c1 82640748 HFCUWMQAMGBJRR-UHFFFAOYSA-N 208.280 1.539 0 40 BDAB COc1ccc2c(c1)C(=O)O[C@@H]2CC(=O)O 307749 ZPIAUPQATODINZ-SECBINFHSA-N 222.196 1.381 0 40 BDAB CN1CC(=O)N(Cc2ccccc2)C1=O 34481118 PIRMWQACBUQNAM-UHFFFAOYSA-N 204.229 1.081 0 40 BDAB CN1C(=O)N(c2ccccc2)[C@H](O)C1(C)C 1274187 XATVZHFTAJAPID-SNVBAGLBSA-N 220.272 1.655 0 40 BDAB COc1cc(C)c([C@@H](N)CC(=O)O)cc1C 3678255 AEHOSDXTANKMGB-JTQLQIEISA-N 223.272 1.787 0 40 BDAB COC(=O)CN(C)C(=O)NC1CCCCC1 35164213 PGAKOHHMCHIMBY-UHFFFAOYSA-N 228.292 1.134 0 40 BDAB COC(=O)Cn1ccc(=O)c2c(C)cc(C)cc21 53994852 QPUXIUKJMQMMKV-UHFFFAOYSA-N 245.278 1.791 0 40 BDAB Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12 1669728 VLDABBRVDVXQPV-UHFFFAOYSA-N 239.252 1.374 0 40 BDAB NCCn1c(O)nc2cc(Cl)ccc21 108274672 DLTRPSYCPMAWPM-UHFFFAOYSA-N 211.652 1.354 0 40 BDAB CC(C)OCCC(=O)Nc1ccn(C)n1 58367583 JVEUGYAWYMFPRH-UHFFFAOYSA-N 211.265 1.174 0 40 BDAB CC(C)(C)NC(=O)CN1CCCCCC1 28048260 ZVROWZNWXYOACK-UHFFFAOYSA-N 212.337 1.777 0 40 BDAB Cc1cc(NN)n2ncc(-c3ccccc3)c2n1 2231619 DKHAUCFCUSLQEI-UHFFFAOYSA-N 239.282 1.990 0 40 BDAB CC1(C)[C@@H]2CC[C@]1(C)[C@H]([C@H](N)C(=O)O)C2 103635407 WALVRSLOXOEXQZ-JDVQERKKSA-N 211.305 1.861 0 40 BDAB C[C@H](CN)n1nc(-c2cccs2)ccc1=O 58034470 ZVLROAGERVSWQM-MRVPVSSYSA-N 235.312 1.492 0 40 BDAB COC(=O)C[C@H](CN)c1cccc(F)c1 62702180 HJMHJOXGYHJIBG-SECBINFHSA-N 211.236 1.431 0 40 BDAB Nc1nnc([C@H]2Cc3ccccc3O2)o1 19396480 WIRXXPMFPSECKP-MRVPVSSYSA-N 203.201 1.328 0 40 BDAB in-vitro COc1ccc(CCN2CCC(=O)CC2)cc1 19481738 BAPDJTACENRPEN-UHFFFAOYSA-N 233.311 1.903 0 40 BDAB COCC(=O)Nc1nccn1CC(C)C 65586848 FWKUQLCKXOOGLZ-UHFFFAOYSA-N 211.265 1.124 0 40 BDAB O=C(NCCCn1ccnc1)[C@H]1C[C@H]2CC[C@@H]1C2 4884458 AMPGTEOZFIESHK-XQQFMLRXSA-N 247.342 1.826 0 40 BDAB O=C(O)[C@@H]1CCN[C@@H]1c1cccc(F)c1 4993872 HPBUBAAAXXGWMT-NXEZZACHSA-N 209.220 1.561 0 40 BDAB c1ccc(CN[C@@H]2CN3CCC2CC3)cc1 19862375 BMCRQEPTJNQZST-CQSZACIVSA-N 216.328 1.870 0 40 BDAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nccs1 17779199 YZAZRTPOFWTHDJ-SPJNRGJMSA-N 246.291 1.455 0 40 BDAB O=C(O)C1CN(C(=O)C2CCCCC2)C1 70569221 MQHHRLAORURHHJ-UHFFFAOYSA-N 211.261 1.110 0 40 BDAB C1CCC(c2nc([C@H]3CNCCO3)no2)C1 98213674 ARDSWRBDDFUCDZ-SECBINFHSA-N 223.276 1.388 0 40 BDAB COc1ccc(N[C@H](C)CCn2cncn2)cn1 97162469 XRNCYQLGWKFBOR-SNVBAGLBSA-N 247.302 1.572 0 40 BDAB COCCCCSc1ncc(CO)n1C 84303912 DYLYVEJWXRKHNO-UHFFFAOYSA-N 230.333 1.431 0 40 BDAB C[C@H](O)C(=O)Nc1ccc(Cl)cn1 84826356 UCKDXXBIERHKGB-YFKPBYRVSA-N 200.625 1.054 0 40 BDAB Cc1noc(CNC(=O)NC2CCCC2)n1 95948514 VTUJSOXUJBGCSL-UHFFFAOYSA-N 224.264 1.120 0 40 BDAB CCNC(=O)CNc1ncnc2c(C)cccc12 95990517 QVDFYVASESOLCH-UHFFFAOYSA-N 244.298 1.486 0 40 BDAB Cc1csc(COC(=O)[C@@H]2CCCO2)n1 76093133 RANAZFSRBCCQST-QMMMGPOBSA-N 227.285 1.674 0 40 BDAB COC(=O)c1cc(C)n(Cn2nc(C)cc2C)n1 62701454 ZLANWALFUDAYAP-UHFFFAOYSA-N 248.286 1.297 0 40 BDAB Cc1cc(C)n(Cn2nc(C(=O)O)cc2C)n1 62701452 QLLPDJITYWROJD-UHFFFAOYSA-N 234.259 1.209 0 40 BDAB N[C@H](Cc1cc2ccccc2[nH]1)C(=O)O 39365859 KYNMONSTYCGIDJ-SECBINFHSA-N 204.229 1.122 0 40 BDAB Cc1ccc([C@@H](CN)N2CCOCC2)cc1C 37179870 HJLWWLBSQZYUJL-CQSZACIVSA-N 234.343 1.635 0 40 BDAB CCN1CC(=O)N[C@@H]1c1ccc(C)s1 189893226 REIDGNNIZISPPK-JTQLQIEISA-N 210.302 1.507 0 40 BDAB CCS(=O)(=O)[C@H](C(N)=S)C1CCCCC1 217769786 GIOWXMZETRURHN-VIFPVBQESA-N 249.401 1.656 0 40 BDAB CN1C[C@H](CO)[C@H](c2ccccc2F)C1 217672332 XTRXJCILCOVILR-MWLCHTKSSA-N 209.264 1.463 0 40 BDAB COCCN1CCC[C@@H](c2ccnc(C)n2)C1 72379985 FLAJKBZWZSXKHF-GFCCVEGCSA-N 235.331 1.611 0 40 BDAB C[C@](O)(c1ccncc1)c1nccs1 72390738 OVMWVYBRZFMDSO-JTQLQIEISA-N 206.270 1.794 0 40 BDAB O=C(c1cc[nH]n1)N1CCC[C@@H]1c1cnccn1 72381876 BXKCZCNIUSATKU-LLVKDONJSA-N 243.270 1.177 0 40 BDAB CC(=O)Nc1ccc(O[C@@H]2CCOC2)cc1 89980296 IOIQLNAQIIVWDK-GFCCVEGCSA-N 221.256 1.813 0 40 BDAB Nc1ccccc1-c1nc(C(=O)O)co1 199613932 SWHIWQKLISBAOP-UHFFFAOYSA-N 204.185 1.622 0 40 BDAB NC(=S)Nc1cccc(C(=O)N2CCCC2)c1 85389700 DXNLMRYWCNLXIN-UHFFFAOYSA-N 249.339 1.578 0 40 BDAB C[C@H](C(=O)O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 96986475 FRYFRZPDMHRDDH-DTWKUNHWSA-N 243.303 1.964 0 40 BDAB OCCn1cc(NCc2cccc(O)c2)cn1 238199562 XZFORKRVSVQRQP-UHFFFAOYSA-N 233.271 1.193 0 40 BDAB CN(c1ccc(F)c(F)c1)S(C)(=O)=O 98009165 LYIJLFOILBUWLJ-UHFFFAOYSA-N 221.228 1.361 0 40 BDAB CO[C@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@H]12 96057410 IOCYFHXAVSAGAU-RDBSUJKOSA-N 248.326 1.460 0 40 BDAB COCCc1nc(Br)no1 95098290 HAXUIDWKMKWJFS-UHFFFAOYSA-N 207.027 1.021 0 40 BDAB CCOC(=O)C(=O)Sc1ccc(OC)cc1 95731070 LPISZJIGFZASIB-UHFFFAOYSA-N 240.280 1.877 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](O)CC[C@H]21 95743491 KEZZKTYQLOJDSX-AEJSXWLSSA-N 227.304 1.767 0 40 BDAB COc1cc(C=O)cnc1Br 238388222 ZJMJPSFPSUUPDY-UHFFFAOYSA-N 216.034 1.665 0 40 BDAB O=C(Nc1ccc2[nH]nnc2c1)[C@H]1CCCOC1 96473251 KWXPSNDFJISVFZ-QMMMGPOBSA-N 246.270 1.323 0 40 BDAB Cc1nc(C2(N[C@@H]3CCSC3)CCC2)no1 96494752 QZOWGLMUNMHYGL-SECBINFHSA-N 239.344 1.852 0 40 BDAB C/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1 245338966 PSDMYMFLJYSPPH-HHXQLAATSA-N 248.326 1.244 0 40 BDAB C[C@H](O)c1ccc(-c2ccccn2)nc1O 253536563 VYFKXRGATVQQNC-QMMMGPOBSA-N 216.240 1.903 0 40 BDAB C[C@@](O)(c1ncccc1N)C(F)(F)F 256054668 XGMNFLIJSTUUTM-SSDOTTSWSA-N 206.167 1.434 0 40 BDAB NC[C@@H](O)Cc1cccc(Br)c1 41252125 LNSPBZACGBMYHQ-VIFPVBQESA-N 230.105 1.311 0 40 BDAB CC(C)NC(=O)c1cnc2ccccc2n1 29484187 SRMCICTVYJFZGR-UHFFFAOYSA-N 215.256 1.768 0 40 BDAB C[C@@H](CCC(=O)O)NC(=O)c1ccccc1F 70309751 OUPCXLNKCTZSKU-QMMMGPOBSA-N 239.246 1.809 0 40 BDAB C[C@H](N)C(=O)N1CCC[C@@H]2CCCC[C@@H]21 36827045 YGQOSTJHICZNQM-DCAQKATOSA-N 210.321 1.515 0 40 BDAB C[C@@H](NCc1cnn(C)c1)C(=O)OC(C)(C)C 78640732 GAVVQOHVOAAFEK-SECBINFHSA-N 239.319 1.240 0 40 BDAB CC(C)C[C@@H](CO)NCc1ccncc1 40773408 QYFIIZXVJNVTNR-LBPRGKRZSA-N 208.305 1.578 0 40 BDAB CCCc1[nH]ncc1C(=O)OC[C@@H]1CCCO1 96999159 HVBLTRLYZGSRPK-VIFPVBQESA-N 238.287 1.698 0 40 BDAB Cc1cc(C)c2c(n1)sc1c(=O)[nH]c(N)nc12 1235149 BVWHVCVOPDYCMS-UHFFFAOYSA-N 246.295 1.732 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CO)C2(CC2)C1 307254184 XBJXJWCHOKDIJR-SECBINFHSA-N 227.304 1.626 0 40 BDAB Nc1ccc(CC(=O)NCc2ccccc2)nc1 229597803 PGGOHXTZLOMVOH-UHFFFAOYSA-N 241.294 1.523 0 40 BDAB Brc1cccc(C2OCCO2)n1 5162013 SYSRNUAOBOQPPX-UHFFFAOYSA-N 230.061 1.890 0 40 BDAB in-vitro CC(C)(C)C(=O)N1CC(Oc2cccnc2)C1 238827587 FCTJFSCSYPWZLS-UHFFFAOYSA-N 234.299 1.717 0 40 BDAB COc1cc(C(C)=O)c(N)c(OC)c1OC 21303772 OSCPZOWTABJKLB-UHFFFAOYSA-N 225.244 1.497 0 40 BDAB NN[C@H]1CCCN(Cc2ccccc2)C1 34963081 BXWRQAZUWGDOSR-LBPRGKRZSA-N 205.305 1.114 0 40 BDAB in-vitro Cc1ccc(N2C(=O)[C@H]3CSCN3C2=O)cc1 5767656 MWMWTFFHMXEJNL-SNVBAGLBSA-N 248.307 1.837 0 40 BDAB COc1ncc([C@H](O)C(F)(F)F)c(OC)n1 1857793226 QCDSDEHZAKZKIB-YFKPBYRVSA-N 238.165 1.090 0 40 BDAB C[C@H](O)CNC(=O)C[C@H](C)CC(C)(C)C 1687208 MTROKFABXCHOSX-UWVGGRQHSA-N 215.337 1.946 0 40 BDAB COC(=O)C(F)(F)C(F)(F)C(F)F 2565738 GUDSBACGSFZSPH-UHFFFAOYSA-N 210.073 1.695 0 40 BDAB in-vitro CC(=O)c1ccc2c(c1)[C@H](O)[C@@H](C(C)(C)O)O2 13305754 XFIALOBGPJCAMB-RYUDHWBXSA-N 236.267 1.455 0 40 BDAB biogenic,in-vitro CC(C)CCC[C@H](C)NC(=O)N[C@H](C)C(=O)O 26772098 GWHXFWDOEAEIQW-VHSXEESVSA-N 244.335 1.974 0 40 BDAB O=C(Nc1ccc2c(c1)OCO2)C1=COCCO1 5555685 QQTXSZIHNIANDO-UHFFFAOYSA-N 249.222 1.242 0 40 BDAB CCC(=O)NCC(=O)Nc1cccc(C)c1C 13017196 FXWYWCXWJIXHBD-UHFFFAOYSA-N 234.299 1.768 0 40 BDAB OC1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100415063 UWPSQQFDOPUEJL-SRVKXCTJSA-N 207.317 1.655 0 40 BDAB Cc1csc(CCNC(=O)[C@@H]2CCCO2)n1 31849002 KZZUUIPPZCGWTO-VIFPVBQESA-N 240.328 1.289 0 40 BDAB O=C(NCc1ccc(F)cc1)c1cnsn1 40554593 NHFKKIZHGXEGAJ-UHFFFAOYSA-N 237.259 1.607 0 40 BDAB CC(C)=CC(=O)NCc1ccnc(N(C)C)c1 40512686 ZQOAVIUMDIGRIP-UHFFFAOYSA-N 233.315 1.730 0 40 BDAB O[C@H]1CCCN(c2ncnc3ccccc23)C1 23198220 IULJBCOUQIIHNG-JTQLQIEISA-N 229.283 1.591 0 40 BDAB c1ccc2oc(NCCCn3cncn3)nc2c1 41620705 QIGDHZVHDJOKNW-UHFFFAOYSA-N 243.270 1.922 0 40 BDAB COC(=O)NCC(=O)N(C)C1CCCCCC1 77581860 FQPOZTNNRYSOPN-UHFFFAOYSA-N 242.319 1.524 0 40 BDAB COc1ccc(C(N)=O)c(Br)c1 481318 NAPNQKANDFJKAY-UHFFFAOYSA-N 230.061 1.557 0 40 BDAB Cc1nc(Cl)cc(N2CCC[C@H]2C(=O)O)n1 1269842 UUUVMDDPARXAOG-ZETCQYMHSA-N 241.678 1.492 0 40 BDAB Cc1cc2c(cc1C)[n+]([O-])c1c([n+]2[O-])CCC1 1610125 KXEYBYDZEIZZEW-UHFFFAOYSA-N 230.267 1.212 0 40 BDAB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)cc1 1733597 ADQSGWWTCUWLGD-JQWIXIFHSA-N 206.241 1.782 0 40 BDAB CC(C)(C)OC(=O)CC[C@@H]1COCCN1 2527114 ZKXCNRADZYJAOG-SECBINFHSA-N 215.293 1.097 0 40 BDAB in-vitro Nc1snnc1C(=O)NCc1ccccc1 1417143 BRBMPDKJCWJPLF-UHFFFAOYSA-N 234.284 1.050 0 40 BDAB CC(C)(O)[C@H]1CC[C@]2(C)C[C@H]1CC(=O)O2 4110989 UCNVHUDEDNIHNJ-VDDIYKPWSA-N 212.289 1.879 0 40 BDAB Cc1ccc(N(C)[C@H]2SC(=O)NC2=O)cc1 4450714 PVWJPRKNHLDJCE-JTQLQIEISA-N 236.296 1.740 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(F)cc1 6321915 MAQJRHOAYGDRKD-NEPJUHHUSA-N 237.274 1.859 0 40 BDAB CC(C)CC(=O)NCCNC(=O)c1ccccc1 6325272 WZJZSHKGCKIFJP-UHFFFAOYSA-N 248.326 1.579 0 40 BDAB COc1ccc(CC[C@@H](N)C(=O)O)c(OC)c1 57955408 VOUNXUPUQUYGLI-SNVBAGLBSA-N 239.271 1.048 0 40 BDAB Cc1ccccc1/C=C(/C#N)C(=O)NC(N)=O 8570742 HEPUEPKLMMMAAA-POHAHGRESA-N 229.239 1.097 0 40 BDAB C[C@@H](CNC(=O)c1cccnc1)N1CCCC1 36077094 WSEQROPRIXPTAS-NSHDSACASA-N 233.315 1.296 0 40 BDAB C[C@@H]1CN(c2cc(S)ncn2)C[C@@H](C)O1 26440842 BFTQLASHOZWZSH-HTQZYQBOSA-N 225.317 1.379 0 40 BDAB C[C@@H]1CN(C[C@@H]2CCCCO2)[C@H](C)CO1 45784699 USXZGNLJLFECDB-UTUOFQBUSA-N 213.321 1.665 0 40 BDAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2CC(N)=O 100366765 KLJGVUQYOSEUJV-LWINAJNOSA-N 209.289 1.503 0 40 BDAB O=C(O)COc1ccc2c(c1)CCC(=O)N2 11730299 VYZHZRBXFADZJA-UHFFFAOYSA-N 221.212 1.035 0 40 BDAB in-vitro CC(C)(C)OC(=O)NC[C@](C)(N)C1CC1 60279986 IZRPKDHEVZDZET-NSHDSACASA-N 214.309 1.639 0 40 BDAB in-vitro C[C@@H]1C[C@@H]1C(=O)N(CCO)Cc1ccccc1 48132672 XHBDBGMLIVULNJ-YPMHNXCESA-N 233.311 1.664 0 40 BDAB C[C@H]1COCCN1CCOc1ccccc1 46774276 HRKFKYUOCZOMHL-LBPRGKRZSA-N 221.300 1.786 0 40 BDAB CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@H]12 53150047 HKGWQUVGHPDEBZ-QWHCGFSZSA-N 218.300 1.761 0 40 BDAB in-vitro Nc1n[nH]cc1-c1ccc2c(c1)OCO2 12404962 ZPYHIMNEDDIXBY-UHFFFAOYSA-N 203.201 1.388 0 40 BDAB in-vitro O=C1NCCC[C@@H]1NC1CCCCCC1 50393948 QPWMRQQWQBXGMB-NSHDSACASA-N 210.321 1.577 0 40 BDAB CCN1CCN(C(=O)NCc2ccco2)CC1 48455263 LCFZLEGEUOTYMQ-UHFFFAOYSA-N 237.303 1.127 0 40 BDAB CC(C)O[C@@H](CN)c1ccc2c(c1)OCO2 62711753 WGKMPCJQVGUFAR-LBPRGKRZSA-N 223.272 1.840 0 40 BDAB CCOC(=O)c1ccc(O[C@@H]2CCNC2)cc1 38580846 QFGHAYOAHABDHO-GFCCVEGCSA-N 235.283 1.604 0 40 BDAB in-vitro CNC(=O)c1ccc(NC(=O)C(C)C)cc1 9254048 KRMGQNOYPPQUKR-UHFFFAOYSA-N 220.272 1.641 0 40 BDAB Cc1cc(C(F)(F)Cl)nn1CCN 20313048 KHBVKQKSLPDLJS-UHFFFAOYSA-N 209.627 1.438 0 40 BDAB COCc1noc(N)c1Cc1ccccc1 26512603 JTPAYTDMTVBNJP-UHFFFAOYSA-N 218.256 1.994 0 40 BDAB Cn1cnnc1NC(=O)c1cc2ccccn2c1 97379534 KGJOACSJJURNDM-UHFFFAOYSA-N 241.254 1.320 0 40 BDAB CNC(=O)CCNCc1ccccc1Cl 19737022 VBHVITDRDLHPRT-UHFFFAOYSA-N 226.707 1.566 0 40 BDAB COCCCCSc1ncnn1C 97375561 HYWWNRVGFMBNFV-UHFFFAOYSA-N 201.295 1.334 0 40 BDAB Cc1cc(C)cc(-n2nnc3c(=O)[nH]cnc32)c1 19723839 CDNMAMWIACYRBZ-UHFFFAOYSA-N 241.254 1.121 0 40 BDAB CC(C)NC(=O)[C@H](C)Sc1cccc[n+]1[O-] 71795405 MRZCZFAKIIBGHB-VIFPVBQESA-N 240.328 1.325 0 40 BDAB Cc1cccc(C)c1NC(=O)c1nc[nH]n1 5730736 IIAZIKIGGUKVGS-UHFFFAOYSA-N 216.244 1.674 0 40 BDAB COC(=O)C[C@@H](C)NC(=O)c1ccccc1F 71809941 DFEPUMYUOJIUCS-MRVPVSSYSA-N 239.246 1.507 0 40 BDAB CCc1nc(CNC(=O)C(C)C)cs1 83830316 NMQSOCQNKHTRPX-UHFFFAOYSA-N 212.318 1.978 0 40 BDAB COC(=O)c1cc(C(=O)O)nn1CC(C)C 408717473 BPZAYGZEVJGZJB-UHFFFAOYSA-N 226.232 1.024 0 40 BDAB CNC(=O)C(C)(C)n1cc(Br)cn1 69563787 GWOFQVZFXKRHKW-UHFFFAOYSA-N 246.108 1.127 0 40 BDAB Cc1ccccc1NC(=O)[C@@H]1CCCNC1 19408806 PCKQAGANWWJAKB-LLVKDONJSA-N 218.300 1.933 0 40 BDAB O=C(O)[C@H](c1ccccc1)n1ccnc1 19410697 ZNWFXLJDXGTGKK-JTQLQIEISA-N 202.213 1.557 0 40 BDAB c1csc(-c2noc([C@@H]3COCCN3)n2)c1 83129140 BXRIJNNIKSMNNS-ZETCQYMHSA-N 237.284 1.459 0 40 BDAB C[C@H](NCCC(C)(C)C)[C@H]1CN(C)CCO1 97103981 KXSABBSWPRZXQW-NWDGAFQWSA-N 228.380 1.731 0 40 BDAB CC[C@](C)(CC(=O)O)NC(=O)c1ccoc1C 95970234 VKFGDNLABAJMRB-GFCCVEGCSA-N 239.271 1.961 0 40 BDAB C[C@H]1OCC[C@@H]1[S@@](=O)Cc1nccs1 179099420 FXNXMKZSDDTYLF-KXEKKFMESA-N 231.342 1.569 0 40 BDAB O=C(O)[C@@H](O)Cc1ccc2ncccc2c1 76164137 QBPAYWPMQRINJF-NSHDSACASA-N 217.224 1.223 0 40 BDAB Cc1cc(CNC(=O)[C@@H]2CCOC2)c(C)o1 114288728 CKWRAYBDHVVXJR-SNVBAGLBSA-N 223.272 1.549 0 40 BDAB CC[C@@H]1CCCCN1Cc1cc(N)nn1C 408716426 MVDZBJBKZRVKRG-SNVBAGLBSA-N 222.336 1.767 0 40 BDAB C[C@H](Oc1cccc(N)c1)C(=O)N1CCCC1 20388472 KLMUDALLYFQFLP-JTQLQIEISA-N 234.299 1.659 0 40 BDAB CCN1CCC[C@](O)(CNCc2ccncc2)C1 46087894 FCXVRVLSWBODOU-AWEZNQCLSA-N 249.358 1.018 0 40 BDAB O=C1[C@@H]2COC[C@H]1CN(Cc1ccccc1)C2 34133586 SLLWALHBEBMXSC-BETUJISGSA-N 231.295 1.334 0 40 BDAB CC1(C)CC(=O)c2cc(C(=O)O)c(=O)oc2C1 1554319637 JEMPGTZTHPKOTI-UHFFFAOYSA-N 236.223 1.493 0 40 BDAB COc1ccc([C@H]2CN(C)C[C@@H]2C(=O)O)cc1 216411966 JHYGAISMVHBDBD-NEPJUHHUSA-N 235.283 1.425 0 40 BDAB Cc1noc([C@@H]2CCCN(c3cncnc3)C2)n1 72381955 MPKFCYAUKMAVEV-SNVBAGLBSA-N 245.286 1.552 0 40 BDAB CC(C)OC[C@@H](O)CN(C)Cc1ccsc1 70186917 HCEOYVSUGCSYDI-LBPRGKRZSA-N 243.372 1.966 0 40 BDAB OC[C@H](c1ccncc1)N1CCCCC1 70453191 ZQXFJONVNAPASU-GFCCVEGCSA-N 206.289 1.601 0 40 BDAB CNC[C@@H](C)CNC(=O)c1ccc(F)c(C)c1 148833326 FWCRWIPSISZMAB-SECBINFHSA-N 238.306 1.719 0 40 BDAB CN(C)c1ncc(NC(=O)c2ccncc2)cn1 125664837 JWGYIIOTAVJCLM-UHFFFAOYSA-N 243.270 1.190 0 40 BDAB Cc1ccc([C@@H]2CCCN(CCO)C2)nc1 72381327 KQZXWJZCXZNLEG-GFCCVEGCSA-N 220.316 1.562 0 40 BDAB C[C@@H]1SC[C@H](C(=O)O)N1C(=O)OC(C)(C)C 38528908 IGLUKFNPDYXRDD-NKWVEPMBSA-N 247.316 1.770 0 40 BDAB COc1cccc(C2(CN)CCOCC2)n1 75090134 OHSNMEBKDIKMJY-UHFFFAOYSA-N 222.288 1.097 0 40 BDAB N[C@@H]1COC[C@H]1Oc1ccc(Cl)cc1 218679552 ADMUYJRHTHMVGP-NXEZZACHSA-N 213.664 1.445 0 40 BDAB COCc1noc(-c2cnc3ccccc3n2)n1 78774822 MATWDHSARFLUGL-UHFFFAOYSA-N 242.238 1.826 0 40 BDAB CCN1CCC[C@@](O)(CNCc2ccccn2)C1 46087892 ZHGARTLEEXHEKU-CQSZACIVSA-N 249.358 1.018 0 40 BDAB CC1(O)CN(C(=O)[C@@H]2C[C@H]2c2ccsc2)C1 528867653 MDQLBLFEZSZCRH-VHSXEESVSA-N 237.324 1.445 0 40 BDAB NC(=O)c1nc(-c2cccc(F)c2)oc1N 47218868 BSNOBRWMGRECQS-UHFFFAOYSA-N 221.191 1.162 0 40 BDAB CCOC[C@@H](C)OC(=O)c1cccnc1C 190674082 AMEUODMYVSBPMD-SECBINFHSA-N 223.272 1.972 0 40 BDAB Cc1ccnc(NCc2cnn3c2CCCC3)n1 1120963932 PNVOSTDZUSTTFB-UHFFFAOYSA-N 243.314 1.930 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@](N)(CF)C1 89223440 VCUPYPHVRNFASM-SNVBAGLBSA-N 218.272 1.294 0 40 BDAB COC(=O)c1c[nH]c(=S)n1C[C@@H]1CCCO1 225320685 YTJGYGWQXBCAPF-ZETCQYMHSA-N 242.300 1.511 0 40 BDAB Cc1ccc(C2=NNC(=O)[C@@H]3C[C@@H]23)cc1 143830734 FGJZERFVRPEDQK-NXEZZACHSA-N 200.241 1.465 0 40 BDAB O=C([C@@H]1OCCc2ccccc21)N1CCCO1 97370230 KEZAQRDHVLYGDF-GFCCVEGCSA-N 233.267 1.464 0 40 BDAB CNC(=O)Cc1noc(Cc2cccs2)n1 96469499 KDMHSSIZNOHBPS-UHFFFAOYSA-N 237.284 1.010 0 40 BDAB CCC[C@@H](N)CN(CC)Cc1cnn(CC)c1 96523984 ZEQIKVPKGYRXIY-CYBMUJFWSA-N 238.379 1.852 0 40 BDAB C[C@@H]1NC(=S)N([C@H]2COc3ccccc32)C1=O 95957048 HJAGQZAKWVJXBV-CBAPKCEASA-N 248.307 1.225 0 40 BDAB O=C(N[C@@H]1CCCC[C@@H]1O)C1=CCCCO1 95441377 WFBRGHDYHLEJNQ-ZJUUUORDSA-N 225.288 1.100 0 40 BDAB Nc1c(F)c(F)c(CC(=O)O)c(F)c1F 145677066 XBCVGHLAUUFKPF-UHFFFAOYSA-N 223.125 1.452 0 40 BDAB CC[C@@](Cl)(C(=O)C1CC1)S(=O)(=O)CC 96518459 UJTXTYOQYGSMGE-VIFPVBQESA-N 238.736 1.745 0 40 BDAB CCCn1cc(CNCc2ccn(C)n2)cn1 231608779 CRZFIFBDBGKSPS-UHFFFAOYSA-N 233.319 1.316 0 40 BDAB CC[C@@H]([C@H](O)C(C)(C)C)S(C)(=O)=O 96519516 OHZYXWAUGXOAQE-YUMQZZPRSA-N 208.323 1.217 0 40 BDAB N[C@H]1C(=O)N(C2CC2)[C@H]1c1ccc(F)cc1 256052231 MMESDOYNVGBLPW-MNOVXSKESA-N 220.247 1.199 0 40 BDAB COC(=O)C(=O)c1cccc(OC(F)F)c1 259987384 DDOKZLKZCYHZPI-UHFFFAOYSA-N 230.166 1.644 0 40 BDAB CC(C)C[S@](=N)(=O)c1cnn(C)c1 256052325 MWBYHWNGJLMWFT-ZDUSSCGKSA-N 201.295 1.482 0 40 BDAB CN1CCCN(C(=O)Nc2cccs2)CC1 390826309 HWLWJSPRRIHFJS-UHFFFAOYSA-N 239.344 1.918 0 40 BDAB CC(C)(C)c1cc(NC(=O)[C@@H]2CCOC2)no1 69539079 NCZPJGPKHHGVFH-MRVPVSSYSA-N 238.287 1.947 0 40 BDAB CC[C@@H](C)[C@H](N)C(=O)Nc1c(C)n[nH]c1C 36736522 IHYQDPXVEPWOIX-MUWHJKNJSA-N 224.308 1.338 0 40 BDAB COC(=O)[C@H]1C[C@H]1CNC(=O)OC(C)(C)C 44547440 FZPYLOIHHOCCPY-YUMQZZPRSA-N 229.276 1.320 0 40 BDAB O=C(NCCCN1CCCC1=O)c1ccoc1 36883600 QBTIPIBGPDWASK-UHFFFAOYSA-N 236.271 1.022 0 40 BDAB C[C@](NC(=O)CC1CCCC1)(C(=O)O)C1CC1 38137720 AOJVANVFXPTMQE-CYBMUJFWSA-N 239.315 1.936 0 40 BDAB COC[C@H](O)CN(C)[C@H]1CCC[C@@H]1SC 247818317 CDPMAKQXGFJHBI-VWYCJHECSA-N 233.377 1.210 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1CN 82372545 JHUZWJPECLTTFD-CIUDSAMLSA-N 212.293 1.201 0 40 BDAB CN1CCC[C@@]2(CCNCC2(F)F)C1 84239662 OMVKDVAXKQCSPV-SECBINFHSA-N 204.264 1.327 0 40 BDAB Cn1cc(-c2cnc([C@H]3CCCNC3)cn2)cn1 205695335 XUBWBSDSINXRPU-JTQLQIEISA-N 243.314 1.344 0 40 BDAB CCCS(=O)(=O)/C=C/S(=O)(=O)CCC 1694911 YTPMCWYIRHLEGM-BQYQJAHWSA-N 240.346 1.107 0 40 BDAB Cn1c(Cl)c(Br)ccc1=O 147126670 YEPVRMDVWXDVKG-UHFFFAOYSA-N 222.469 1.801 0 40 BDAB CCc1ccc(NC(=O)c2nc[nH]n2)cc1 5686783 HGHBIYWLCNRPOR-UHFFFAOYSA-N 216.244 1.619 0 40 BDAB O=C(O)c1ccn(Cc2ccc(F)cc2)n1 11920504 RYRZGSYTXKUMSZ-UHFFFAOYSA-N 220.203 1.769 0 40 BDAB c1csc(-c2nnn(C[C@@H]3CCCN3)n2)c1 19344962 WMKXPXRKDCKHOC-QMMMGPOBSA-N 235.316 1.154 0 40 BDAB C[C@@H](C(=O)O)N(C)[C@H]1CCCSC1 251556287 PGGGMPIBZCBHLL-YUMQZZPRSA-N 203.307 1.287 0 40 BDAB C=CC(=O)Nc1ccc2c(c1)CCN2C(C)=O 36334497 QDXOJKAPCMUQRT-UHFFFAOYSA-N 230.267 1.720 0 40 BDAB CCC[C@@]1(C2CCCC2)NC(=O)NC1=O 2042048 SGPBCNUJRSDCAE-NSHDSACASA-N 210.277 1.555 0 40 BDAB CS[C@@H](C)C(=O)N(C)c1ncccc1F 130815908 OQMGWQAIEXXSMN-ZETCQYMHSA-N 228.292 1.935 0 40 BDAB O=C(NC1CCC1)c1ccc(-n2ccnc2)nc1 257319057 VQMJCMHGNLEPSZ-UHFFFAOYSA-N 242.282 1.550 0 40 BDAB N[C@@]12C[C@@H]1CN(C(=O)Nc1cccc(F)c1)C2 96082176 CVFJNSUSSZFAFJ-PRHODGIISA-N 235.262 1.391 0 40 BDAB Nc1c2c(cc3c1[C@@H](CO)CC3)CCC2 2088617659 BPHKCOWYRHIVRF-SNVBAGLBSA-N 203.285 1.780 0 40 BDAB CN(CC[C@@H]1CCCNC1)CC1CCOCC1 42783387 BABQSLBBCKVSAV-ZDUSSCGKSA-N 240.391 1.735 0 40 BDAB CC(C)NC(=O)N[C@@H](C(=O)O)c1ccccc1 20209177 UKYTVDGCEZQLSZ-SNVBAGLBSA-N 236.271 1.520 0 40 BDAB CNCc1ccnc(N2CCCCC2)c1 20230889 CPEUGLUNQVAGDV-UHFFFAOYSA-N 205.305 1.791 0 40 BDAB in-vitro C[C@H]1CN(C(=O)c2ccc(CN)cc2)C[C@@H](C)O1 20284013 ZYZSDPIYLJWATM-PHIMTYICSA-N 248.326 1.395 0 40 BDAB in-vitro COC[C@H](C)NC(=O)Cc1ccccc1F 40459935 FLPSBPRYAPTEEP-VIFPVBQESA-N 225.263 1.519 0 40 BDAB CC(C)NC(=O)c1ccnc(N(C)C)c1 40513662 MBJKNRULOMYEFK-UHFFFAOYSA-N 207.277 1.286 0 40 BDAB CCOC(=O)N(C)CC(=O)N1CCC(C)CC1 40540162 LRYMQUVGTFMDFO-UHFFFAOYSA-N 242.319 1.333 0 40 BDAB COc1ccccc1NC(=O)[C@@H]1CCOC1=O 345829 KTCGESLIPSZYEW-QMMMGPOBSA-N 235.239 1.197 0 40 BDAB O=C(NCc1cccnc1)c1ccoc1 21896049 PXFZBMJOTYYPML-UHFFFAOYSA-N 202.213 1.605 0 40 BDAB O=C(Nc1ccccn1)[C@H]1CC(=O)N(C2CC2)C1 41980259 LXVGNKZOWRMXDT-VIFPVBQESA-N 245.282 1.031 0 40 BDAB Cc1ccc(C(=O)NC[C@@H](C)C(=O)O)c(O)c1 54309686 PAUDPAVVUCIYTQ-MRVPVSSYSA-N 237.255 1.151 0 40 BDAB O=C1c2nccnc2C(=O)N1C1CCCCC1 1512354 VLBHNQBYHXPCPY-UHFFFAOYSA-N 231.255 1.405 0 40 BDAB Nc1ccc(N)c2cc(S(=O)(=O)O)ccc12 1593842 XEQRJJADVVXFHB-UHFFFAOYSA-N 238.268 1.251 0 40 BDAB CO[C@H]1[C@@H](O)c2ccccc2N1C(C)=O 1608204 QBCUORKCMRFDHT-QWRGUYRKSA-N 207.229 1.059 0 40 BDAB Nc1nc(=O)[nH]cc1-c1cccc(Cl)c1 1748682 PTROSUCFPVVLMH-UHFFFAOYSA-N 221.647 1.673 0 40 BDAB COc1cccc(NCN2C(=O)CCC2=O)c1 3190266 RZSPCVBNJPSYIU-UHFFFAOYSA-N 234.255 1.214 0 40 BDAB COC(=O)C[C@@H](N)/C=C/c1ccccc1 3851804 HMZLJECLQZBGRA-AEZGRPFRSA-N 205.257 1.590 0 40 BDAB CC(C)=CCN1CCN(C[C@H]2CCCO2)CC1 57570939 HBYSUQKYRZRHNL-CQSZACIVSA-N 238.375 1.749 0 40 BDAB Cc1ccccc1CC(=O)N1CCCC[C@@H]1CN 44541701 PHBWCLWLRRZXRJ-CQSZACIVSA-N 246.354 1.877 0 40 BDAB Cn1ccc(C(=O)NCCC(C)(C)C)cc1=O 27365804 KJGJDDDTZCMRCZ-UHFFFAOYSA-N 236.315 1.551 0 40 BDAB Cc1cc(NN)nc(N2CCCCC2)n1 8731104 OGBIDXHTKJVDOI-UHFFFAOYSA-N 207.281 1.061 0 40 BDAB O=C(NC1CC1)[C@@H]1CCCN1Cc1ccccc1 58209396 CMFIUVYRZPAITL-AWEZNQCLSA-N 244.338 1.930 0 40 BDAB CC[C@](C)(O)CNC(=O)Nc1ccncc1 58210382 HMBXTEZOEYUFPV-NSHDSACASA-N 223.276 1.364 0 40 BDAB CCCCCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O 100314959 SHCKCMTWLHAGJR-NAKRPEOUSA-N 237.299 1.339 0 40 BDAB N[C@H](c1ccc(F)c(F)c1)c1ncon1 36762020 CUQCBOHFIDOYGL-MRVPVSSYSA-N 211.171 1.396 0 40 BDAB in-vitro NCCc1cnc(-c2ccncc2)s1 57493239 ZEBBJUOZPXTEPE-UHFFFAOYSA-N 205.286 1.706 0 40 BDAB CCN1CCN(C(=O)c2ccoc2C)CC1 55082724 YLYBVSCLZMGTLX-UHFFFAOYSA-N 222.288 1.366 0 40 BDAB O=c1c2ccccc2c(=O)n2n1[C@H]1C=C[C@H]2C1 100356986 JGOODLYRAYGMBT-IUCAKERBSA-N 226.235 1.219 0 40 BDAB Cc1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1 12397009 JSLOMZHLNUJZQT-UHFFFAOYSA-N 245.160 1.755 0 40 BDAB CC(=O)CC(=O)CS(=O)(=O)c1ccccc1 100353500 LNUFRWSIOWEPJV-UHFFFAOYSA-N 240.280 1.009 0 40 BDAB C[C@@H]1CCCN(C(=S)NC(=O)C2CC2)C1 3323417 ZVGUWECAFWEIDO-MRVPVSSYSA-N 226.345 1.529 0 40 BDAB C[C@@H](NC(=O)Nc1cccc(F)c1)C(=O)O 38076261 OUUNJDTVEPHVNF-ZCFIWIBFSA-N 226.207 1.420 0 40 BDAB CC(C)c1cc(C(=O)Nc2cnn(C)c2)n[nH]1 48700186 ZOYDGVAQKYQQRB-UHFFFAOYSA-N 233.275 1.519 0 40 BDAB COC(=O)[C@@H]1CC(C)=C[C@H](C)[C@@H]1C(=O)O 13451851 CXSSUKMQLDUVRC-YIZRAAEISA-N 212.245 1.463 0 40 BDAB CC(C)[C@@H](N)CN(C)CCc1ccccn1 20074310 OVVFIILUGDNMOB-ZDUSSCGKSA-N 221.348 1.539 0 40 BDAB O=C(NCCO)Nc1cccc2c1CCCC2 5065307 HMYGZOYAEWDHSG-UHFFFAOYSA-N 234.299 1.679 0 40 BDAB O=C(Nc1ccc(F)cc1)[C@@H]1CCCN1 4313165 RBNOIQVPCOVDKE-JTQLQIEISA-N 208.236 1.516 0 40 BDAB CCOC(=O)[C@@H]1C(=O)N[C@@H](C)[C@H]1c1ccccc1 4328338 WVWCPWNZJHBXJB-DLOVCJGASA-N 247.294 1.468 0 40 BDAB Clc1cnc(NC[C@H]2CCCO2)nc1 93536286 LDVQPZIOMTZQSX-MRVPVSSYSA-N 213.668 1.721 0 40 BDAB CCOCC(=O)NCCc1ccccc1 6439405 OEUIZYAREUAEIT-UHFFFAOYSA-N 207.273 1.382 0 40 BDAB Cc1cccc2cc(C(N)=O)c(=N)oc12 5548897 XAYFDYQASUGLSQ-UHFFFAOYSA-N 202.213 1.320 0 40 BDAB C[C@@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1 16493222 NTBOHHLBLHQGHF-LLVKDONJSA-N 242.278 1.811 0 40 BDAB Cc1ccc(CN2CCO[C@@H](CC(=O)O)C2)o1 91295834 MULBAYDMCLVJKL-NSHDSACASA-N 239.271 1.264 0 40 BDAB NC1(Cc2ccc(F)cc2)CCOCC1 16764323 MVDIDXWAEQOMCI-UHFFFAOYSA-N 209.264 1.876 0 40 BDAB CC(C)c1nnc(CN2CC(n3cccn3)C2)o1 69699900 AJZCIVVNVRHGJY-UHFFFAOYSA-N 247.302 1.446 0 40 BDAB COc1ccc(OC)c([C@@H]2CCNC2)c1 19088864 CFXGZDPEXFOZFF-SECBINFHSA-N 207.273 1.781 0 40 BDAB in-vitro O=C(O[C@H]1CCCS(=O)(=O)C1)C1=CCCC1 95415989 OWYJVKNNVFBIJA-JTQLQIEISA-N 244.312 1.217 0 40 BDAB COc1ccc(N)cc1C(=O)NC1CCCC1 20156051 BZAGVUXQNKNJTK-UHFFFAOYSA-N 234.299 1.950 0 40 BDAB CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1 130653 QTRJOLFWYFCHQD-UHFFFAOYSA-N 231.207 1.041 0 40 BDAB biogenic COc1ccc([C@H](CN)N(C)C)c(OC)c1 38827581 PIVGAJNHFRGDPV-NSHDSACASA-N 224.304 1.265 0 40 BDAB O=C1c2ccccc2C[C@]2(O)CCCO[C@@H]12 3848065 DHPNNQBUJMKFRS-QWHCGFSZSA-N 218.252 1.336 0 40 BDAB biogenic CCN(CC)CCCNCc1cn(C)nc1C 125909752 AEZQWIHTGZNWJY-UHFFFAOYSA-N 238.379 1.550 0 40 BDAB O=C(NCC1(O)CCCC1)c1cccc(F)c1 36110395 HVHSSTYUZZAKFT-UHFFFAOYSA-N 237.274 1.861 0 40 BDAB CN(C)[C@](C)(C(=O)O)c1cccc(F)c1 37358118 RMTYYYQACXYWJO-NSHDSACASA-N 211.236 1.687 0 40 BDAB CCS[C@@H]1CC[C@@H](N(C)C[C@@H](O)COC)C1 127222986 ARZZJJLKSVCRRZ-IJLUTSLNSA-N 247.404 1.600 0 40 BDAB COc1cc(C)c([S@@](=O)O)cc1C 71508017 KMEYZZUIWHPWKU-UHFFFAOYSA-N 200.259 1.893 0 40 BDAB CCC(=O)N1CCCC[C@H]1c1cc(=O)[nH]c(C)n1 72383285 YJUFITAOPKDIDU-NSHDSACASA-N 249.314 1.542 0 40 BDAB Cc1nc(N)c2ccc([C@@H]3CCCN3)nc2n1 72343704 JKIXTULEMVDAAB-VIFPVBQESA-N 229.287 1.340 0 40 BDAB CN(C)c1ncc(N)cc1C(F)(F)F 33376677 JPWUECXMPFRBRQ-UHFFFAOYSA-N 205.183 1.749 0 40 BDAB COC(=O)c1cc(N)c(N(C)C)c(Cl)c1 70462202 NEXLCFRINUAXTP-UHFFFAOYSA-N 228.679 1.775 0 40 BDAB OCc1cc([C@H]2CCCN2c2ncccn2)n[nH]1 72381821 CPKNUUUWFXTDSB-LLVKDONJSA-N 245.286 1.034 0 40 BDAB COC(=O)c1cnn(-c2ccccc2)c1F 34431678 RZIAKIWLFIHIEU-UHFFFAOYSA-N 220.203 1.798 0 40 BDAB CN1CCN(C)CC(COCc2ccccc2)C1 72374459 KSKMFEGCVSIIOY-UHFFFAOYSA-N 248.370 1.697 0 40 BDAB NCc1cnn(-c2ccc(F)cc2)c1N 44248676 QBJZLWRZRBQILR-UHFFFAOYSA-N 206.224 1.052 0 40 BDAB CS(=O)(=O)Oc1ccc2ncccc2c1 85399818 QRCFHLPKTQRDNT-UHFFFAOYSA-N 223.253 1.573 0 40 BDAB CCOc1cc(N)cnc1[C@@H]1CCNC(=O)C1 199780418 XHNCRBXPZRIBAA-MRVPVSSYSA-N 235.287 1.056 0 40 BDAB CCCS(=O)(=O)NC1CCCCC1 45929368 XOGJUCQUOIDHQE-UHFFFAOYSA-N 205.323 1.649 0 40 BDAB Cc1ccc(N2CC[C@@H](OCCO)C2)cc1 96528357 NCWPSOLUBLNGMC-CYBMUJFWSA-N 221.300 1.583 0 40 BDAB O=Cc1cc(F)cnc1Br 95761886 SRLHILIBOUSBPT-UHFFFAOYSA-N 203.998 1.796 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H](O)C[C@H]21 95743317 JOQARDREEYWBHS-IVZWLZJFSA-N 227.304 1.767 0 40 BDAB CC(C)(C)OC(=O)N1CCC2CC1(C(=O)O)C2 95743295 OZGWTDQOKLMHTB-UHFFFAOYSA-N 241.287 1.861 0 40 BDAB CCNc1ccnc(OC[C@H]2CCCNC2)n1 91351862 WIESPNULHXJPJD-JTQLQIEISA-N 236.319 1.287 0 40 BDAB COc1c(C)cnc(COc2nc(C)no2)c1C 96411928 OCXOSLFSDJEVDO-UHFFFAOYSA-N 249.270 1.977 0 40 BDAB Oc1nc([C@@H]2CCCN2)nc2ncccc12 253536217 LBHHSJFEENNYPZ-QMMMGPOBSA-N 216.244 1.155 0 40 BDAB CN(C)c1nc([C@@H]2CCCNC2)cn2cccc12 257322554 WGKPNHUEPZAPTJ-LLVKDONJSA-N 244.342 1.867 0 40 BDAB CC[C@H](C)n1nccc1CNCCCCO 256055155 ZLMWFKSYUVBGGS-NSHDSACASA-N 225.336 1.716 0 40 BDAB Cn1ccnc(N2C[C@@H]3CCC[C@H]3C2)c1=O 268243882 NZQRSORHSGVTAM-UWVGGRQHSA-N 219.288 1.017 0 40 BDAB CS(=O)(=O)N1CCC[C@H](c2nccs2)C1 114741566 HRZJWXIYIRCCKH-QMMMGPOBSA-N 246.357 1.282 0 40 BDAB Cc1cc(C(=O)N[C@H](C)c2cccnc2)on1 48325305 RTVDWPYLIXHYRY-SECBINFHSA-N 231.255 1.869 0 40 BDAB NC(=O)CCSc1ncn(-c2ccccc2)n1 40034458 VQIVUFPPMHBVBU-UHFFFAOYSA-N 248.311 1.235 0 40 BDAB O=C(O)C[C@@H]1CCN(CC(F)(F)F)C1 82952871 AJIJPEQPEKLCAL-LURJTMIESA-N 211.183 1.345 0 40 BDAB Cc1ccccc1O/C(=C\C(=O)O)C(=O)O 208548595 NAUXWAWDRJZOCN-TWGQIWQCSA-N 222.196 1.427 0 40 BDAB CC(=O)OCC(=O)[C@H]1CCC=C[C@H]1OC(C)=O 5202941 LQHMRQODXKSYHN-ZYHUDNBSSA-N 240.255 1.017 0 40 BDAB CCCCNC(=S)NC(=O)c1ccco1 5419854 DZGVOYYUSAHABW-UHFFFAOYSA-N 226.301 1.684 0 40 BDAB O=C(O)/C=C/c1ccc2c(c1)NC(=O)CO2 12375036 ONYVPMSGIUUCOL-DUXPYHPUSA-N 219.196 1.115 0 40 BDAB biogenic,in-vitro Nc1cccc(OCC(=O)N2CCCCC2)c1 19816540 KBQHBWIONYIFSL-UHFFFAOYSA-N 234.299 1.660 0 40 BDAB Cc1nsc(NC(=O)N[C@@H]2CCSC2)n1 19836230 BHLIZJBDWNSSSO-ZCFIWIBFSA-N 244.345 1.474 0 40 BDAB CCCCc1nc([C@@H]2COCCN2)no1 159504979 KXACPQRLOWLTOM-QMMMGPOBSA-N 211.265 1.073 0 40 BDAB C[C@H](NCCCN(C)C)c1ccccn1 19958497 QYFUNLWWFCXMCN-NSHDSACASA-N 207.321 1.684 0 40 BDAB C[C@H]1C[C@H]1c1ccc(CN(C)CC(N)=O)o1 16433621 WIYPYWHOBHNHDU-WCBMZHEXSA-N 222.288 1.320 0 40 BDAB CCOC(=O)[C@H](F)[C@@H]1CCCC(=O)C1 90225664 VAFKMVZYEZQHLF-VXNVDRBHSA-N 202.225 1.647 0 40 BDAB in-vitro C[C@H](NC(=O)c1ccccn1)c1cnn(C)c1 27919617 DBPVBJMVFCJLIK-VIFPVBQESA-N 230.271 1.306 0 40 BDAB CN(Cc1ccccc1F)[C@@H]1CC[C@@H]1O 585298549 XCEMYNMBSBENHG-NEPJUHHUSA-N 209.264 1.781 0 40 BDAB FC(F)(F)c1ccc(OC2COC2)nc1 585654762 LLADWPWSMQEFRU-UHFFFAOYSA-N 219.162 1.878 0 40 BDAB Cc1ccc(C)c(-n2ccn3cnnc3c2=O)c1 2298067098 KDDWHKLJOQXBMA-UHFFFAOYSA-N 240.266 1.497 0 40 BDAB Nc1cc(C(=O)N2CCCCC2)cc(Cl)n1 50699987 DRKMCFZVNSUGBH-UHFFFAOYSA-N 239.706 1.943 0 40 BDAB N[C@H](Cc1ccc(C2CC2)cc1)C(=O)O 87012343 INIPWUPYILOWPM-LLVKDONJSA-N 205.257 1.518 0 40 BDAB C[C@@H](SC(F)(F)F)C(=O)Nc1ncn[nH]1 30638409 FGJRKXMHDJVKBX-GSVOUGTGSA-N 240.210 1.385 0 40 BDAB Cc1ccc(C(C)C)cc1OCC(N)=O 32911067 MFBZKKHWPBRMRW-UHFFFAOYSA-N 207.273 1.983 0 40 BDAB Cc1cccc(OCC(=O)Nc2nncs2)c1 77455 XYGPKEUBXQXVIE-UHFFFAOYSA-N 249.295 1.864 0 40 BDAB Cc1noc([C@@H]2COc3ccccc3O2)n1 61957936 LYFPXYFMATWGIF-JTQLQIEISA-N 218.212 1.891 0 40 BDAB COc1ccc2c(=O)cc(C(=O)O)oc2c1 984014 HJDIJMAWNXZWFJ-UHFFFAOYSA-N 220.180 1.500 0 40 BDAB CSc1nc(Cl)c(C)c(C(=O)O)n1 1685877 DCPVIQOHNZCUJY-UHFFFAOYSA-N 218.665 1.859 0 40 BDAB CCOc1cc(NC2CCNCC2)ncn1 79438885 UJTBWFSBDAKPLD-UHFFFAOYSA-N 222.292 1.039 0 40 BDAB in-vitro Cc1nnc(NC(=O)NC2CCCC2)s1 43412669 OVVVYMPOHILFBH-UHFFFAOYSA-N 226.305 1.911 0 40 BDAB O=Cc1ccnc(-c2ccc(O)cc2)n1 1406381 NAWBPKVCOFGNOL-UHFFFAOYSA-N 200.197 1.662 0 40 BDAB Cc1nnc(CSc2nnc(C)o2)o1 7604738 PJLVABJPEFMCEP-UHFFFAOYSA-N 212.234 1.362 0 40 BDAB N[C@H](CCCNc1ccccc1)C(=O)O 8628019 PIEQYCZWVUKOGO-SNVBAGLBSA-N 208.261 1.291 0 40 BDAB CCOC(=O)N1CCC[C@H](C(=O)NC(C)C)C1 44596054 SGGGRRWTUDWVBG-JTQLQIEISA-N 242.319 1.380 0 40 BDAB Cc1ccc(C(=O)[C@@H](C)S(C)(=O)=O)cc1 54929964 BBFSXBWCPNSMPM-SECBINFHSA-N 226.297 1.611 0 40 BDAB COc1cc(C(=O)CCC(=O)O)ccc1O 36108805 MITUCWWQUUFNNX-UHFFFAOYSA-N 224.212 1.448 0 40 BDAB COc1ccc(C[C@H](N)CC(=O)O)cc1OC 57955370 YWZFGUUYMMYYJQ-VIFPVBQESA-N 239.271 1.048 0 40 BDAB NCc1nccn1Cc1cccc(F)c1 60280968 WOWIMUDNACSOSC-UHFFFAOYSA-N 205.236 1.529 0 40 BDAB CN[C@H]1CCCN(Cc2ccc(OC)cc2)C1 53201429 VYSRWWOADBCCTB-ZDUSSCGKSA-N 234.343 1.879 0 40 BDAB O=C(O)c1cc(F)ccc1-n1cccn1 37234116 BTTTZTDHHFSDKD-UHFFFAOYSA-N 206.176 1.710 0 40 BDAB in-vitro Cc1nc(C)c(-c2ccc(O)nn2)s1 26420632 RBVNDYTYCQKYLO-UHFFFAOYSA-N 207.258 1.923 0 40 BDAB CCOc1ccc(C(=O)OCC(C)=O)cn1 61745717 QTCYMRRWGFBWDH-UHFFFAOYSA-N 223.228 1.226 0 40 BDAB O=C(O)[C@H]1CCN(CCOc2ccccc2)C1 62133351 LWLRVHQTWBVDBE-NSHDSACASA-N 235.283 1.472 0 40 BDAB Cc1cccc(CC(=O)N2CCCC[C@H]2CN)c1 52136902 XMTQDRLFCWDUIR-AWEZNQCLSA-N 246.354 1.877 0 40 BDAB CC(C)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 3407996 OPZJJCAJHFRRSI-ZDUSSCGKSA-N 232.283 1.865 0 40 BDAB Nc1nnc(COc2ccc(Cl)cc2)o1 3620085 MPZNNYFGSCBKHH-UHFFFAOYSA-N 225.635 1.884 0 40 BDAB CCNC(=O)Cn1cnc2cc(C)c(C)cc21 9322898 UYKSWJOHJNTIBE-UHFFFAOYSA-N 231.299 1.789 0 40 BDAB CN(C)CCCn1c(CN)nc2ccccc21 19734203 QYSXQYFHVWBQKT-UHFFFAOYSA-N 232.331 1.447 0 40 BDAB COC(=O)c1cc(-c2ccco2)nc2ccnn12 13645658 MNBYPNPSUNWVBQ-UHFFFAOYSA-N 243.222 1.776 0 40 BDAB CC(=O)NCCNc1nc(C(C)(C)C)ns1 83653270 RGLLSKXZZRDFMY-UHFFFAOYSA-N 242.348 1.384 0 40 BDAB O=c1ccc(-c2ccc3c(c2)OCO3)n[nH]1 6747042 GRNPSJYNWCVENO-UHFFFAOYSA-N 216.196 1.166 0 40 BDAB COc1cccc(CNCc2ncc[nH]2)c1OC 67667800 HHVYBVWXHZGPDK-UHFFFAOYSA-N 247.298 1.717 0 40 BDAB CN(C)C[C@](C)(O)CN[C@H]1CCCC1(C)C 90778312 JXTGBXPGZWPMGC-WCQYABFASA-N 228.380 1.467 0 40 BDAB CCOCC(=O)Nc1nc(C)ccc1OC 84801128 GTIMLZQETLUKBU-UHFFFAOYSA-N 224.260 1.374 0 40 BDAB CN1C[C@@H](NC2Cc3ccccc3C2)CCC1=O 84059460 LHGRWIGZJQKIJA-ZDUSSCGKSA-N 244.338 1.364 0 40 BDAB CC(=O)SCC(=O)Nc1nccs1 8736989 HWPBFERTISIUPJ-UHFFFAOYSA-N 216.287 1.361 0 40 BDAB CCN1CCN(Cc2cccc(C(=O)O)c2)CC1 19201151 WVPVMILHHLRMOK-UHFFFAOYSA-N 248.326 1.522 0 40 BDAB CS(=O)(=O)c1ccc2c(c1)CCCN2 19426282 FBCGZNQGQDPYAH-UHFFFAOYSA-N 211.286 1.448 0 40 BDAB in-vitro O=C(Cc1ccon1)Nc1cc(O)cc(F)c1 95981833 TYVAKQABMKWCTP-UHFFFAOYSA-N 236.202 1.701 0 40 BDAB CCOc1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1 69272636 QNEMMXAGKMARRO-RYUDHWBXSA-N 235.283 1.473 0 40 BDAB CCOC(=O)c1cc2ccc(C)nc2[nH]c1=O 114163972 BITAUJHCWIPUED-UHFFFAOYSA-N 232.239 1.408 0 40 BDAB c1ncc([C@H]2COC3(CCNCC3)C2)cn1 306133399 MKHBKVVOZRNMFA-SNVBAGLBSA-N 219.288 1.103 0 40 BDAB Cc1ccccc1N1CCN(CCO)CC1 31342835 DAUYTSOWJCAVPG-UHFFFAOYSA-N 220.316 1.109 0 40 BDAB C=CC(=O)Nc1cnc2c(c1)c(C)nn2C 37008394 OIYBEWZGHZSXPH-UHFFFAOYSA-N 216.244 1.401 0 40 BDAB C[C@@H](c1cccnc1)N1C[C@@H](C(=O)O)CC1=O 35691871 QTSYRLLECXZAQI-WPRPVWTQSA-N 234.255 1.076 0 40 BDAB Cc1cc(O)ccc1NC(=O)/C=C\C(=O)O 31861575 ZMIMYKWCTIRVED-PLNGDYQASA-N 221.212 1.280 0 40 BDAB CC(C)CNC(=O)c1ccc(N(C)C)c(N)c1 36047758 AJINOCDCEWTINC-UHFFFAOYSA-N 235.331 1.721 0 40 BDAB Cc1ccc(CNC(=O)C2CCN(C)CC2)cc1 74707315 BQGAKWJNVXNCFF-UHFFFAOYSA-N 246.354 1.953 0 40 BDAB CC(C)C[C@]1(CO)CCCN1Cc1cncnc1 188038286 DZATYCJFMSAGQY-AWEZNQCLSA-N 249.358 1.850 0 40 BDAB C1CC(COCC2CCNCC2)CCN1 72233193 AOOYFQXFKMQIFW-UHFFFAOYSA-N 212.337 1.002 0 40 BDAB CCCCNC(=O)Nc1cc(C)nn1C 27934067 IYBLDSJWIYUESU-UHFFFAOYSA-N 210.281 1.650 0 40 BDAB CN1CCC(CC(=O)NCc2ccncc2)CC1 74920923 ZIQZDTAMRXAKDX-UHFFFAOYSA-N 247.342 1.430 0 40 BDAB N[C@@H]1COC[C@H]1Nc1cccc(C(F)(F)F)c1 218678872 BUJHTNQNWWTXLA-NXEZZACHSA-N 246.232 1.843 0 40 BDAB Cc1[nH]c(-c2ccccc2)c(N)c1C(N)=O 39209206 STOZARXVBGTLAZ-UHFFFAOYSA-N 215.256 1.671 0 40 BDAB Cc1cc(C(=O)N2CCN(C)CC2)c(C)n1C 74701815 HFKMWNHNQUKLEC-UHFFFAOYSA-N 235.331 1.030 0 40 BDAB CCCc1noc(CN2C[C@@H](C)OC[C@@H]2C)n1 45839351 FOGIXSLMNHTELL-VHSXEESVSA-N 239.319 1.631 0 40 BDAB COc1ccc(C)cc1-c1cc(N)n[nH]1 41211663 GJCPWKLHVHGQAY-UHFFFAOYSA-N 203.245 1.976 0 40 BDAB CN(C)CCNC(=O)Cc1ccccc1Cl 47653278 AXIFWTRUDBQAML-UHFFFAOYSA-N 240.734 1.560 0 40 BDAB Cc1ccc(C(=O)NCC(C)(C)O)c(C)c1 83466916 NHRWZOQORPFZJZ-UHFFFAOYSA-N 221.300 1.804 0 40 BDAB Nc1cn(-c2ccc(Br)cc2)nn1 82328880 JGFYHLNBFSJGOQ-UHFFFAOYSA-N 239.076 1.612 0 40 BDAB CO[C@H](C)C(=O)Nc1cnn(CC(C)C)c1 81280012 YZZWSFPEFJJLOW-SECBINFHSA-N 225.292 1.513 0 40 BDAB Cc1cc(C)cc(-n2ncc(C(N)=O)c2N)c1 85397848 YVQRRWURNBYPII-UHFFFAOYSA-N 230.271 1.170 0 40 BDAB COC(=O)[C@@H](C)Nc1ccc2c(c1)CC(=O)N2C 193337808 XKLLTSOEEAWLFQ-MRVPVSSYSA-N 248.282 1.179 0 40 BDAB C[C@H]1c2ncc(COCC3CC3)n2CCN1C 96109757 ZGMUUIOYDUNMDN-JTQLQIEISA-N 235.331 1.816 0 40 BDAB O=c1c([C@H]2CCCN2)cccn1C1CC1 96510367 WZVVYOLTNOYSGL-LLVKDONJSA-N 204.273 1.608 0 40 BDAB Oc1n[nH]c2c1[C@H](c1ccc(F)cc1)CN2 96517568 JUYHUJVIPVKIOR-QMMMGPOBSA-N 219.219 1.812 0 40 BDAB Cn1cnnc1NC(=O)CSc1ccccc1 97379025 KEQUHYKMFKGWDR-UHFFFAOYSA-N 248.311 1.546 0 40 BDAB O=C1C[C@@H]2C[C@@H]1N(Cc1ccccc1)C2 142211417 UHQJDHDDODIREF-RYUDHWBXSA-N 201.269 1.850 0 40 BDAB CN1C(=O)CC(c2ccc(N)cc2)CC1=O 95951515 JMDARQRWWCHOPR-UHFFFAOYSA-N 218.256 1.131 0 40 BDAB CN1C(=O)C[C@@H]2C(=O)c3ccccc3[C@@H]21 521396068 QLLKMWNIZNIXDD-ONGXEEELSA-N 201.225 1.402 0 40 BDAB CCCn1nccc1CNc1cc(C)nn1C 256051424 JCUVQEDBLVWPAA-UHFFFAOYSA-N 233.319 1.947 0 40 BDAB COc1cccc(CNC(=O)C2CC2)c1 6794064 IESYKGJAFMOSIV-UHFFFAOYSA-N 205.257 1.721 0 40 BDAB O=C1CC[C@H]2C=C(c3cccnc3)C(O)=C[C@@H]2N1 95917846 PJSLBNANCXSFHW-CABZTGNLSA-N 242.278 1.815 0 40 BDAB CC(=O)N1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 279706370 PLXGBXZVPCXZSL-GASCZTMLSA-N 244.338 1.597 0 40 BDAB CC(C)(C)OC(=O)N1CCc2c[nH]nc2CC1 98089970 PJISIGKHCIEAKT-UHFFFAOYSA-N 237.303 1.745 0 40 BDAB CN(C)C[C@H](O)CNC[C@H]1CCCC(C)(C)C1 95973157 IAMGDXXNAFVQHI-QWHCGFSZSA-N 242.407 1.715 0 40 BDAB OC[C@]12CCCC[C@H]1CN(c1ncccn1)C2 1888843591 FDGNGYLDOXWMHN-WCQYABFASA-N 233.315 1.466 0 40 BDAB COC(=O)C1=Nn2c(nc3cc(C)ccc32)CC1 16348475 LGHGHPANNPIINP-UHFFFAOYSA-N 243.266 1.668 0 40 BDAB Nn1c(C2CC2)nc2cc(Cl)ccc2c1=O 5000255 ZESWMRJXTBNORB-UHFFFAOYSA-N 235.674 1.641 0 40 BDAB CCOC(=O)C(C(=O)OCC)[C@H]1CCC(=O)C1 5031490 MOBDKKYJTMZJQF-QMMMGPOBSA-N 242.271 1.098 0 40 BDAB CC[C@@H](C)NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23 5351959 BABKZHVRTFWOCI-PMXSCFQLSA-N 237.299 1.099 0 40 BDAB CC(C)N1C(=O)CCN(C(N)=O)c2ccccc21 5380857 FDGQWZYFGRHMJT-UHFFFAOYSA-N 247.298 1.717 0 40 BDAB CCCC[C@@H](CC)C1OCC(O)CO1 5742483 KTDOCHWZNXJZHB-KPPDAEKUSA-N 202.294 1.937 0 40 BDAB O=C(O)CNC(=O)c1c(F)cccc1Cl 4377435 ZFEUSPILIYJEFJ-UHFFFAOYSA-N 231.610 1.294 0 40 BDAB in-vitro NCCc1csc2nc(-c3ccccc3)nn12 11585489 MOWJIZQWFSAMSM-UHFFFAOYSA-N 244.323 1.959 0 40 BDAB O=S(=O)(Nc1ccon1)c1ccc(F)cc1 13947879 VQQVGHQBLXPQGW-UHFFFAOYSA-N 242.231 1.615 0 40 BDAB CC(=O)[C@@H](N)CCC(=O)OCc1ccccc1 200989720 LQQGCHIMNKORKR-LBPRGKRZSA-N 235.283 1.426 0 40 BDAB C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1 20029891 BETQNQWJNZOQKR-ZETCQYMHSA-N 233.720 1.950 0 40 BDAB Cc1ccc(O[C@@H](C)C(=O)N2CCC2)cc1 12926205 NVOUGLLNFQLWHS-NSHDSACASA-N 219.284 1.995 0 40 BDAB Cn1cc(CN[C@H]2c3ccccc3C[C@@H]2O)cn1 85334816 GACFCWQVCMSVKQ-KBPBESRZSA-N 243.310 1.168 0 40 BDAB O=C(c1ccccn1)c1nnn2ccccc12 1734860 QKGQBNBVZVLUKT-UHFFFAOYSA-N 224.223 1.355 0 40 BDAB CCOC(OCC)[C@H]1CCO[C@H]1OCC 22637743 DNWIQYGZMJTBKC-MWLCHTKSSA-N 218.293 1.785 0 40 BDAB in-vitro O=C(Cc1ccccc1F)NCC1CC1 40493559 LRMRSVWRGFZBMO-UHFFFAOYSA-N 207.248 1.894 0 40 BDAB c1nc(NC2CCCC2)c2c[nH]nc2n1 31811663 KOYSXXSNGLIHLU-UHFFFAOYSA-N 203.249 1.707 0 40 BDAB CC(C)/N=c1\ccccn1C(=O)c1cnccn1 104943350 BIZRXKKSFSSOTD-FOWTUZBSSA-N 242.282 1.276 0 40 BDAB O=C(NCC1CC1)NC(=O)c1ccccc1F 91181 CILHXNVTFWHGCC-UHFFFAOYSA-N 236.246 1.675 0 40 BDAB C[C@@H]1CC(=O)Nc2ccccc2N1C(N)=O 173225 YLXBLSJWOYVREI-SSDOTTSWSA-N 219.244 1.302 0 40 BDAB CCC[C@@](C)(CO)NCc1cccn1C 78989845 HXAGQHXFCHSFPE-LBPRGKRZSA-N 210.321 1.666 0 40 BDAB O=C1NC(=O)[C@@H](CC(=O)c2ccccc2)S1 2479716 OBWQRHAIALRLKB-SECBINFHSA-N 235.264 1.611 0 40 BDAB COCCNCC(=O)N1[C@@H](C)CCC[C@@H]1C 4969254 HLZQRKRMRYSUIX-QWRGUYRKSA-N 228.336 1.012 0 40 BDAB CCOc1ccc(CNc2nnnn2CC)cc1 8340053 YLCVTMVUMJFELJ-UHFFFAOYSA-N 247.302 1.704 0 40 BDAB O[C@@H](Cc1ccncn1)C(Cl)(Cl)Cl 8618542 WGJYZKNZRPLEOO-LURJTMIESA-N 241.505 1.750 0 40 BDAB CC(=O)CC(=O)Nc1nc2ccccc2[nH]1 8656445 BAFOVFCEEYFYDT-UHFFFAOYSA-N 217.228 1.481 0 40 BDAB CC1(C)CN(C(=O)CC(F)(F)F)CCO1 58307956 XYFLQRCUHZIDNK-UHFFFAOYSA-N 225.210 1.576 0 40 BDAB Cc1cccc(CN2CC[C@H]3NC(=O)CC[C@H]32)c1 107205315 WHIREDCXKRHTAY-ZIAGYGMSSA-N 244.338 1.848 0 40 BDAB CN(C)S(=O)(=O)c1cc(F)cc(F)c1 58443819 FQNQAAJUBWHAKF-UHFFFAOYSA-N 221.228 1.215 0 40 BDAB CC(C)(C)NC(=O)c1nc(O)c2ccccc2n1 28210241 PFBSULAWJYBPSR-UHFFFAOYSA-N 245.282 1.864 0 40 BDAB O=c1[nH]c(Nc2ccccc2O)nc2c1CCC2 11991348 CYPKVWBKDQJBOX-UHFFFAOYSA-N 243.266 1.708 0 40 BDAB CC(C)CCN1C[C@@H]2CN[C@H](C)[C@H](C2)C1 103710956 ASNWQCZZCXAZLN-FRRDWIJNSA-N 210.365 1.962 0 40 BDAB CCOCCCNC[C@@H](O)c1ccccc1 3305601 DBOVVCRJHWWLMX-CYBMUJFWSA-N 223.316 1.736 0 40 BDAB CCCc1ccc([C@]2(C)NC(=O)NC2=O)cc1 3440460 IOWQZPBYACJJOQ-ZDUSSCGKSA-N 232.283 1.694 0 40 BDAB CCn1cc(NC(=O)CC2CCNCC2)cn1 38075090 XBLJIVDHXXHUMM-UHFFFAOYSA-N 236.319 1.231 0 40 BDAB CCCC1(CNC(=O)N[C@@H](C)CO)CCC1 95412650 LXUPLUNEAMETQC-JTQLQIEISA-N 228.336 1.637 0 40 BDAB OC[C@@H]1COc2ccc(Br)cc2O1 4769560 FJGPKNZNSQTEAL-SSDOTTSWSA-N 245.072 1.581 0 40 BDAB CN(C(=O)[C@@H]1CCCNC1)c1ccccn1 19814199 PEIWRUJHPWMHLY-SNVBAGLBSA-N 219.288 1.044 0 40 BDAB C[C@@H](N)c1cc(F)ccc1N1CCOCC1 19871971 VJANOVQGPHPKAQ-SECBINFHSA-N 224.279 1.682 0 40 BDAB in-vitro CC(C)(C)NCCNC(=O)c1ccnc(F)c1 96418539 IUEQWCXOBXVZMG-UHFFFAOYSA-N 239.294 1.339 0 40 BDAB CN(CC(N)=O)Cc1ccc(C(C)(C)C)cc1 7360102 IAZRIBLTOPBJPI-UHFFFAOYSA-N 234.343 1.901 0 40 BDAB Cc1ccc(C(=O)O[C@H]2CCSC2)c(=O)[nH]1 68580262 RXBJAOOAYHHPGE-QMMMGPOBSA-N 239.296 1.346 0 40 BDAB COC(=O)N1CCC(=O)[C@@H](c2ccccc2)C1 66347567 PFPQYRIQARORJS-LLVKDONJSA-N 233.267 1.811 0 40 BDAB Nc1cccc(COC[C@H]2CCCO2)c1 19395243 POJRATSCRJVQEK-GFCCVEGCSA-N 207.273 1.964 0 40 BDAB in-vitro C=COCCOC(=O)c1c(C)nn(C)c1C 97113110 MHJGRHPAFCKMPM-UHFFFAOYSA-N 224.260 1.354 0 40 BDAB CN(C)[C@H](C(=O)O)c1noc2ccccc12 114519927 IVSKGCHNMFGSTB-JTQLQIEISA-N 220.228 1.515 0 40 BDAB Fc1ccc2c(c1)OCC[C@]21COCCN1 306145447 FPZUTFLEYXQIAV-LBPRGKRZSA-N 223.247 1.423 0 40 BDAB Cc1cccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2C)c1 39953692 LUUXCQSBXDIURC-CMPLNLGQSA-N 233.267 1.599 0 40 BDAB C[C@@H]1CCCN(Cc2cc(N)nn2C)C1 408716670 PNYXBTHXNGGLAN-SECBINFHSA-N 208.309 1.234 0 40 BDAB COCC(=O)N1CCC[C@H](c2ncncc2C)C1 72357144 MGRZIJVBWFHPNC-NSHDSACASA-N 249.314 1.137 0 40 BDAB C=CC(=O)N[C@H]1CCOc2ccccc21 36334785 BBDMFYXYYWRNGE-JTQLQIEISA-N 203.241 1.812 0 40 BDAB COC(=O)CCCn1c(C)ccc1C=O 78405492 YVEMWEINDQZCPY-UHFFFAOYSA-N 209.245 1.562 0 40 BDAB CCc1ccc(OC[C@H](O)CNC2CC2)cc1 33465446 XWLISOBDWQSHQO-CYBMUJFWSA-N 235.327 1.741 0 40 BDAB CCCN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1 32667830 YZMLAAQLHQDKOK-GHMZBOCLSA-N 210.321 1.197 0 40 BDAB CCn1nc(C)c(C(=O)OC)c1Cl 76858240 PTCKMLKPGANNQP-UHFFFAOYSA-N 202.641 1.651 0 40 BDAB CCCn1c(C=O)ccc1Cn1ccnc1 78404628 RZICOTWJGGSQSW-UHFFFAOYSA-N 217.272 1.955 0 40 BDAB CCCNC(=O)c1cn2c(C)cccc2n1 32843721 OTYDPSHNFKBBKY-UHFFFAOYSA-N 217.272 1.783 0 40 BDAB N[C@H]1C[C@]12CCCN(Cc1ccccc1)C2 76645998 HRHOQWHMSDKGIB-KBPBESRZSA-N 216.328 2.000 0 40 BDAB COC(=O)CCOCC[C@H]1CCCCN1 42774329 BPORNBSHDCUEEK-SNVBAGLBSA-N 215.293 1.098 0 40 BDAB Cc1cc(CNc2cnn(C)c2)n(C)n1 86779801 BROSJIGCYVWPOV-UHFFFAOYSA-N 205.265 1.074 0 40 BDAB CCn1nccc1[C@@H](O)C1(CN)CCC1 85396180 XHAKFTZYLXSCOC-SNVBAGLBSA-N 209.293 1.065 0 40 BDAB COc1ccc([C@@H]2Cn3nncc3CO2)cc1 98212690 FTKWCVPSHKFECR-LBPRGKRZSA-N 231.255 1.558 0 40 BDAB Cc1ccc(CN2CC[C@@H](N)C2)cc1F 96523516 JVCHQGVNHIUXDM-LLVKDONJSA-N 208.280 1.667 0 40 BDAB O=c1[nH]c(C2CCCC2)nc2cnccc12 95095843 BSVNUVBLMSKJGV-UHFFFAOYSA-N 215.256 1.976 0 40 BDAB CCOC[C@@H]1CN(C(C)C)Cc2nnn(C)c21 96198521 ZFZUHYPCCNXJJE-JTQLQIEISA-N 238.335 1.159 0 40 BDAB NC(=O)C[C@H](NC1CCCC1)C1CCOCC1 96502727 ADOLKFOCQOWBAZ-LBPRGKRZSA-N 240.347 1.189 0 40 BDAB c1cncc(O[C@@H]2CO[C@]3(CCCNC3)C2)c1 96223629 INGOMGUGJWGNDW-QWHCGFSZSA-N 234.299 1.372 0 40 BDAB CC(C)C(=O)c1cc2c(nc1N)CCN(C)C2 95098417 CSRZWOGVPXTAPY-UHFFFAOYSA-N 233.315 1.490 0 40 BDAB CCn1nccc1-c1nc([C@@H]2CCCN2)no1 96511453 ZQVOZNLKISRYFI-QMMMGPOBSA-N 233.275 1.378 0 40 BDAB COCCn1c(=O)c(Cl)nc2ncccc21 95097723 ZYKRBTMTTOHYBA-UHFFFAOYSA-N 239.662 1.091 0 40 BDAB CN(C)C(=O)C[C@@](C)(O)c1ccc(F)s1 242400331 AUOYZPKFYOLHQL-SNVBAGLBSA-N 231.292 1.573 0 40 BDAB Cc1ccc(CNC(=O)NCc2cc[nH]n2)cn1 65394012 LOUXZNCCVNQMMD-UHFFFAOYSA-N 245.286 1.113 0 40 BDAB CCn1nc(C(=O)O)cc1OCC(C)C 256054497 WOJMGAYPGVBBCA-UHFFFAOYSA-N 212.249 1.636 0 40 BDAB COC(=O)C[C@@H]1COc2cc(F)ccc21 260989167 YOSZRAOBJPZONH-SSDOTTSWSA-N 210.204 1.865 0 40 BDAB Nc1cn(CCF)nc1C(=O)N1CCCCC1 685936246 MPJUWXHPLKATME-UHFFFAOYSA-N 240.282 1.061 0 40 BDAB Cc1nccn1CCNC(=O)NC(C)(C)C 49029896 XJTCHXYKOMAGKZ-UHFFFAOYSA-N 224.308 1.289 0 40 BDAB Cc1ccc(CNC(=O)CC(F)(F)F)cn1 49200791 MFVQEDNPJNXUCP-UHFFFAOYSA-N 232.205 1.959 0 40 BDAB C[C@](O)(CNC(=O)Cc1cccs1)C1CC1 62021579 CKZDMONVKCXENN-LBPRGKRZSA-N 239.340 1.568 0 40 BDAB c1ccc(COC[C@@H]2CCNCCO2)cc1 409431430 JYXLFEXQZKLJEH-ZDUSSCGKSA-N 221.300 1.582 0 40 BDAB Cc1nnc(NC(=O)NCC2CCC2)s1 43406860 RDKVSRZAXKHKOG-UHFFFAOYSA-N 226.305 1.768 0 40 BDAB COc1cc2oc(=O)cc(C)c2c(OC)c1O 1651364 WXTIUSAQMSOLIH-UHFFFAOYSA-N 236.223 1.824 0 40 BDAB COc1ccc(OC)c2c1CC(C)(C)NC2=O 3624528 JOMUDFDCKLDKIW-UHFFFAOYSA-N 235.283 1.768 0 40 BDAB Cc1ncnc(C(=O)Nc2cnn(C)c2)c1C 1888844018 OSNIBWNUKPBQCO-UHFFFAOYSA-N 231.259 1.079 0 40 BDAB CC(C)(C)OC(=O)N1C[C@](C)(F)C[C@H]1C(=O)O 148006219 GNBKWDSEVVABRJ-WRWORJQWSA-N 247.266 1.809 0 40 BDAB CCOC(=O)C[C@H](N)c1ccccc1F 5315524 IBFWPUOXJBELLB-JTQLQIEISA-N 211.236 1.779 0 40 BDAB O=C(O)c1ccc(CNC(=O)C2CC2)cc1 13092395 WPVWHTHTHMMAIA-UHFFFAOYSA-N 219.240 1.411 0 40 BDAB C[C@H](O)c1cn(-c2cc(F)ccc2F)nn1 163347190 UBZJNCMVMJRDRJ-LURJTMIESA-N 225.198 1.599 0 40 BDAB COC(=O)c1cc(C)c2nc(N)sc2c1 20154858 UCCRMZWBOIVMKI-UHFFFAOYSA-N 222.269 1.974 0 40 BDAB in-vitro CCOCC(=O)N1CCN(c2ccccc2)CC1 5948375 CVNJSRCZXNGPMY-UHFFFAOYSA-N 248.326 1.372 0 40 BDAB COCCNC(=O)Cc1ccccc1Cl 8907796 WJOQGJQJUXDVAD-UHFFFAOYSA-N 227.691 1.645 0 40 BDAB Cc1cc([C@@H]2CCCN(C[C@@H]3CCOC3)C2)n[nH]1 89599034 SGJPJTTUMCQXNR-QWHCGFSZSA-N 249.358 1.934 0 40 BDAB CC(C)(C)OC(=O)N1CCC[S@](=N)(=O)CC1 953091183 ANFFOJIDNCDHGM-INIZCTEOSA-N 248.348 1.674 0 40 BDAB COc1cc2occ(C=O)c(=O)c2cc1OC 33495321 INUUVMPWDHLNDT-UHFFFAOYSA-N 234.207 1.623 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2CCC[C@H]1CNC2 100076824 SEBKQWOUTPGSCS-QWRGUYRKSA-N 240.347 1.995 0 40 BDAB in-vitro Sc1n[nH]c(Cn2cnc3ccccc32)n1 20159004 SZUHQVSECOFEEA-UHFFFAOYSA-N 231.284 1.491 0 40 BDAB CCc1noc([C@@H](C)N2CCC(CO)CC2)n1 51853913 UEJDINQZVHXLGI-SECBINFHSA-N 239.319 1.397 0 40 BDAB CC(C)(C)c1noc(CCC(=O)NC2CC2)n1 32655658 SRJSPTFDCGNXCG-UHFFFAOYSA-N 237.303 1.578 0 40 BDAB O=C(O)[C@H]1CCCN(C(=O)c2cccs2)C1 414440 QRAUNYQIFWYKTC-QMMMGPOBSA-N 239.296 1.685 0 40 BDAB COc1ccccc1N1CCS[C@H]1C(N)=O 53592 UDVYIADMPGEXEM-NSHDSACASA-N 238.312 1.060 0 40 BDAB N[C@@]1(C(=O)O)CCC[C@H]1Cc1ccccc1 1665201 YOKZHUCQQAPVID-AAEUAGOBSA-N 219.284 1.811 0 40 BDAB Cn1nccc1C(=O)n1cnc2ccccc21 2806692 RWOPWNCHPZQTKP-UHFFFAOYSA-N 226.239 1.458 0 40 BDAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2CC(=O)O 4529478 LWVQRKXAZCLJPX-HVSQXUEJSA-N 212.289 1.894 0 40 BDAB CC(=O)N[C@@H](CCC(=O)c1ccccc1)C(=O)O 4691880 HYMHQWHWVZXOKO-NSHDSACASA-N 249.266 1.239 0 40 BDAB C[C@H](OCC1CC1)C(=O)N1[C@@H](C)COC[C@H]1C 107500857 GVUSYHQLUKQCOM-AXFHLTTASA-N 241.331 1.437 0 40 BDAB COc1cc2cc(C(N)=O)[nH]c2cc1OC 8472681 HTAKBVKRIAXBAI-UHFFFAOYSA-N 220.228 1.284 0 40 BDAB Cc1ncccc1CN1CCC[C@@H]([C@H](C)O)C1 108478204 QXCIIZPYKHRBNN-GXTWGEPZSA-N 234.343 1.983 0 40 BDAB COc1ccccc1NC(=O)c1cccnn1 22073134 ABMIVVDPPZATJC-UHFFFAOYSA-N 229.239 1.738 0 40 BDAB COCC(=O)NC[C@H](C)c1ccccc1 44867162 RFOUUTSKUMVGMT-JTQLQIEISA-N 207.273 1.553 0 40 BDAB COc1ccc(OC)c(N(C)CCC(=O)O)c1 20133777 LLKYIFHVUFPLKN-UHFFFAOYSA-N 239.271 1.615 0 40 BDAB O=C1CCC1(Br)Br 149717031 SAGKNGUQCUBERB-UHFFFAOYSA-N 227.883 1.835 0 40 BDAB CCc1cccnc1-c1nsc(N)n1 54967525 IHYQGDAEUMAMIP-UHFFFAOYSA-N 206.274 1.745 0 40 BDAB CC(C)(C(=O)O)[C@@H](O)c1cccc(O)c1 52267535 QJBIZXXUKJVWLK-VIFPVBQESA-N 210.229 1.536 0 40 BDAB in-vitro CCOc1ccc(OCC(=O)NC)cc1 41094545 OSJZKCNENVDEPU-UHFFFAOYSA-N 209.245 1.210 0 40 BDAB Nc1ccc2c(c1)=N[C@@H](c1ccc(Cl)cc1)N=2 103533537 CBSNUZGAIYZKOI-ZDUSSCGKSA-N 243.697 1.874 0 40 BDAB COc1ccc(Cc2noc(C3CNC3)n2)cc1 48981089 CIFIKFKODFRUHQ-UHFFFAOYSA-N 245.282 1.356 0 40 BDAB NCCOc1ccc(-c2ccc(F)cc2)nn1 61957824 MUGWELVSHDUCFG-UHFFFAOYSA-N 233.246 1.620 0 40 BDAB CCc1noc(CN2C[C@@H](C)OC[C@@H]2C)n1 65415489 OHKWCLHVBPXGBH-DTWKUNHWSA-N 225.292 1.241 0 40 BDAB O=c1[nH]c2ccc(NCc3ccccn3)cc2[nH]1 4413485 MRKXGDLFRQWMOW-UHFFFAOYSA-N 240.266 1.863 0 40 BDAB in-vitro O=c1[nH]cnc2c1cnn2-c1ccccc1Cl 19723796 OSQCFUBRJDCYLQ-UHFFFAOYSA-N 246.657 1.762 0 40 BDAB CC(C)(C)OC(=O)Nc1ccnc(CN)c1 21984977 INTNEUYNPHHOKA-UHFFFAOYSA-N 223.276 1.887 0 40 BDAB CCO[C@@H](C)c1nc(CC(=O)O)cs1 68575283 QAENIAYDUDFSDW-LURJTMIESA-N 215.274 1.868 0 40 BDAB in-vitro CCOC(=O)C1=C(C)N(C)[C@H]2C=CC(O)=C[C@H]12 18193198 XKBZKGPALMHNSQ-QWRGUYRKSA-N 235.283 1.765 0 40 BDAB N[C@H](CCN1CCCCC1)CN1CCCCC1 22026884 NTCMQIAVHJSZET-CQSZACIVSA-N 239.407 1.676 0 40 BDAB Cn1nc2c(cc1=O)CN(CC1CCCC1)CC2 72302345 YCYAWYQUEQGXNV-UHFFFAOYSA-N 247.342 1.329 0 40 BDAB CC1(C)CC[C@H](NCC(=O)NC2CC2)C1 87770144 YHXJTODEJYFXII-JTQLQIEISA-N 210.321 1.433 0 40 BDAB CNC(=O)c1csc(-c2ccoc2)n1 89392188 CKVWIIWIGIUZHT-UHFFFAOYSA-N 208.242 1.763 0 40 BDAB O=C1C[C@H](C(=O)O)c2cc(F)cc(F)c2N1 62712397 OMHYRPJRTUUCKO-LURJTMIESA-N 227.166 1.475 0 40 BDAB Cc1cn(CCC(=O)O)nc1C(F)F 408716039 IFWHJEZNCSMOEK-UHFFFAOYSA-N 204.176 1.604 0 40 BDAB Nc1ccccc1CC(=O)N1CCCCC1 20155692 XFAQUXZTXKSSIA-UHFFFAOYSA-N 218.300 1.824 0 40 BDAB Cc1cc(N2C[C@H](C(=O)O)CC2=O)ccc1F 61097766 UTSIKWMYNNYFSX-MRVPVSSYSA-N 237.230 1.572 0 40 BDAB CCCCn1c(O)nc(Cl)cc1=O 34225990 SAHVZUNPIVRKRQ-UHFFFAOYSA-N 202.641 1.402 0 40 BDAB OC[C@H]1CNc2cc(Br)ccc2O1 527426906 OQKCWURHCMIEOG-SSDOTTSWSA-N 244.088 1.614 0 40 BDAB O=S1(=O)C[C@]2(N3CCCC3)CCCC[C@@H]21 31672279 RLYYJMGLABZEAL-WDEREUQCSA-N 229.345 1.192 0 40 BDAB COC(=O)[C@@H]1CCc2nc(SC)ncc2C1 217768578 APQGZNFJFXBDET-SSDOTTSWSA-N 238.312 1.476 0 40 BDAB CC(C)C(=O)N1CCCC[C@@H]1c1nncn1C 72187659 CGEWXXAKUWOKIO-SNVBAGLBSA-N 236.319 1.525 0 40 BDAB Clc1cnc(N[C@@H]2CCCNC2)nc1 72202992 XLMBRFUUUMUICY-MRVPVSSYSA-N 212.684 1.294 0 40 BDAB CC(C)N1CCC[C@H]1c1nnc2n1CCN(C)C2 72373891 ZLPSZMMVAORANL-NSHDSACASA-N 249.362 1.269 0 40 BDAB COCCSc1nsc(Cl)n1 71980758 GKWMWSUPPUATGU-UHFFFAOYSA-N 210.711 1.930 0 40 BDAB C[C@H](N)C(=O)N(C1CC1)[C@@H](C)c1nccs1 79436389 XPRITXJMSHFDKO-YUMQZZPRSA-N 239.344 1.542 0 40 BDAB CN(C)C(=O)c1cnc(-c2ccccc2)nc1 49341424 QRKCUMMTMJVRBA-UHFFFAOYSA-N 227.267 1.845 0 40 BDAB C[C@H]1CN(CC(=O)O)C[C@@H](c2ccccc2)O1 225449250 OADUWLBOCYHQFW-JQWIXIFHSA-N 235.283 1.533 0 40 BDAB CC(=O)c1ccc(N2CCN(C)CC2)cc1N 135532152 LKODRJSXGUQDBN-UHFFFAOYSA-N 233.315 1.223 0 40 BDAB Nc1nnc(COc2cccc(F)c2)o1 43830224 ZHZSQDHEOWOOJR-UHFFFAOYSA-N 209.180 1.370 0 40 BDAB COc1cc(OC)c2c(C(=O)O)c[nH]c2c1 82598853 CSLSFZSFKNDXLU-UHFFFAOYSA-N 221.212 1.883 0 40 BDAB Nc1cncnc1OCc1ccccc1 86926536 NLHSJQPJAJEQRB-UHFFFAOYSA-N 201.229 1.638 0 40 BDAB COc1cccc(C(N)=O)c1C(F)(F)F 91252358 JMNABLJFEXHVQI-UHFFFAOYSA-N 219.162 1.813 0 40 BDAB CC(C)C(=O)NCc1cc(C2CC2)n(C)n1 96099263 RYLOSSJYNFEWRR-UHFFFAOYSA-N 221.304 1.570 0 40 BDAB COC(=O)N(CC1CC1)c1cccnc1N 95097712 SEZGGDRYXUAKGR-UHFFFAOYSA-N 221.260 1.647 0 40 BDAB CCCCNC(=O)N1C[C@@H]2CCCN[C@@H]2C1 96054171 NVBKZVQVIKGPAZ-WDEREUQCSA-N 225.336 1.180 0 40 BDAB COCCC1(C(=O)Nc2ccncc2O)CC1 97237572 DIKNAJVDVHKEOX-UHFFFAOYSA-N 236.271 1.542 0 40 BDAB COCCNC(=S)Nc1ccccc1O 242582338 CHTQTMJOGOOKJV-UHFFFAOYSA-N 226.301 1.325 0 40 BDAB CO[C@@H](C(=O)N[C@@H]1CCC[C@H]1OC)C1CC1 252506665 WCFMWTROHXGAAP-GMTAPVOTSA-N 227.304 1.095 0 40 BDAB CNc1nn(-c2ccccc2C)nc1C(=O)O 256047509 MVWCICWABSWDSI-UHFFFAOYSA-N 232.243 1.316 0 40 BDAB CCc1nn(C)c2cc(C(=O)OC)ccc12 261308069 VIYGRRBCTKJLOK-UHFFFAOYSA-N 218.256 1.922 0 40 BDAB CS(=O)(=O)c1ccc(-c2cncc(O)c2)cc1 65339532 FDPWXELEKURJBY-UHFFFAOYSA-N 249.291 1.858 0 40 BDAB Cc1cnccc1OCC1CCNCC1 70047823 NQIPYEIDPUQZNR-UHFFFAOYSA-N 206.289 1.768 0 40 BDAB CC(=O)N[C@H]1CCO[C@H](/C=C/c2cccnc2)C1 952985115 ZDANWYSGHSPDAF-OOPLNXAUSA-N 246.310 1.779 0 40 BDAB O=C(Cc1cccnc1)NC1CCCC1 74724247 LGXDFUGLWFURRC-UHFFFAOYSA-N 204.273 1.683 0 40 BDAB CS[C@@H](C)C(=O)NCCN(C(C)C)C1CC1 84597262 PZONMNMTNYWNPE-JTQLQIEISA-N 244.404 1.727 0 40 BDAB O=C1C[C@H](n2cnc3ccccc32)[C@@H]2CO[C@@H]1O2 100020694 XCBUTPHPQYQTSK-WCFLWFBJSA-N 244.250 1.292 0 40 BDAB C[C@H]1CC[C@@H](C)N(Cc2cc(=O)c(O)co2)C1 96441776 STJOBDVPGUQTKJ-VHSXEESVSA-N 237.299 1.966 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@](C)(O)[C@H](F)C1 306369362 JFTGZVKURPUULL-LDYMZIIASA-N 233.283 1.716 0 40 BDAB c1cc(-c2n[nH]c([C@@H]3CCCN3)n2)ccn1 12114038 NNOPUXKJLMFDAQ-VIFPVBQESA-N 215.260 1.291 0 40 BDAB COC(=O)CC(=O)CSc1ccccc1 15424427 GIQSGEUUVDGCFZ-UHFFFAOYSA-N 224.281 1.911 0 40 BDAB Cc1ccc2c(c1)CN[C@H](CN(C)C)CO2 19219561 HRFOGLRNCLGEPG-GFCCVEGCSA-N 220.316 1.407 0 40 BDAB O=C(c1cccnc1)N1CCN2CCC[C@H]2C1 27932149 UXTGUILTYJCTMN-LBPRGKRZSA-N 231.299 1.002 0 40 BDAB O=C(CN1CCc2ccccc2C1)NC1CC1 35889371 OCPCKCBMAKSKDA-UHFFFAOYSA-N 230.311 1.323 0 40 BDAB CCOC(=O)CCCO[C@H]1CCCCO1 43503687 YUYQWMSYCNZJMD-NSHDSACASA-N 216.277 1.873 0 40 BDAB CCOC(=O)c1noc(-c2ccc[nH]2)n1 1775968912 YUZNAJATWOFSLG-UHFFFAOYSA-N 207.189 1.241 0 40 BDAB CCCNC(=O)CNC(=O)c1ccccc1C 22692289 QQVGDWJHSGFYCN-UHFFFAOYSA-N 234.299 1.251 0 40 BDAB Cc1ccc(CCNC(=O)c2ccncc2)o1 40090930 ZBFWTXVPVOOFMR-UHFFFAOYSA-N 230.267 1.956 0 40 BDAB OCc1cn2cc(Br)ccc2n1 20358133 SDEYJBQEUWYUMO-UHFFFAOYSA-N 227.061 1.589 0 40 BDAB COc1ccc(/C=C/C(=O)N2CCOCC2)cc1 164816 JFWXJITUTNBMPU-QPJJXVBHSA-N 247.294 1.567 0 40 BDAB CC(=O)N[C@@H](C)C(=O)N1CCc2ccccc21 21278002 MCTHKPQNTLJUEZ-VIFPVBQESA-N 232.283 1.100 0 40 BDAB Cc1cc(C)c(CC(=O)N2CCNCC2)c(C)c1 41298006 YLHXBQCQKJUTNX-UHFFFAOYSA-N 246.354 1.586 0 40 BDAB N[C@@H](C(=O)O)c1ccc(CCCC(=O)O)s1 518739 FAGCMZWUGYFFLT-SECBINFHSA-N 243.284 1.240 0 40 BDAB biogenic CC(=O)N[C@H](CC(=O)O)c1cccc(C)c1C 104327764 HBYKKZXLPHPEKF-GFCCVEGCSA-N 235.283 1.955 0 40 BDAB CC(C)CCNC(=O)N[C@H](C)c1nncn1C 42904681 FABVQFWAFFSVGF-SECBINFHSA-N 239.323 1.221 0 40 BDAB CCOC(=O)CC1(C(F)(F)F)OCCO1 1473426 BSVZHRSJBZBBRV-UHFFFAOYSA-N 228.166 1.245 0 40 BDAB biogenic CC1(C)OC(=O)[C@]2(O1)C(=O)[C@@H]1CCCC[C@@]12C 1608234 DJUJGMNSXJSIFT-AQUOVQTQSA-N 238.283 1.814 0 40 BDAB CCNC(=O)O[C@H](C)[C@@H](O)c1ccccc1 1709771 YJSDPHAHXARWPS-MWLCHTKSSA-N 223.272 1.855 0 40 BDAB Cc1ccc(-c2ccc(CO)cc2)nn1 79387212 CHSSHEHDHXELTP-UHFFFAOYSA-N 200.241 1.944 0 40 BDAB Cc1cc(NC(=O)NC2CCCC2)n(C)n1 43435487 FJSRQEFZKRKNQW-UHFFFAOYSA-N 222.292 1.793 0 40 BDAB COC(=O)C[C@@H](CN)c1ccccc1F 57496481 BYBANSMEKDMHGN-QMMMGPOBSA-N 211.236 1.431 0 40 BDAB CN1C(=O)C[C@@H](c2ccccc2)[C@@H]1C(=O)O 8764147 UEAWNUSPEQALQH-GXSJLCMTSA-N 219.240 1.086 0 40 BDAB Cc1ccc(-c2nc(S(C)(=O)=O)n[nH]2)cc1 59464279 OHIVBXRUQYMRTN-UHFFFAOYSA-N 237.284 1.184 0 40 BDAB CCOCC(=O)Nc1ccccc1OC 2069477 IJDHUOOKTRLZGL-UHFFFAOYSA-N 209.245 1.670 0 40 BDAB CCN1CCC[C@@H]1CNC(=O)c1ccc(C)nc1 44895890 OREMDHASDOVUMH-CYBMUJFWSA-N 247.342 1.604 0 40 BDAB Cc1c(CCC(=O)NCC(C)C)cnn1C 28576727 GPPMMVDHQKKKGT-UHFFFAOYSA-N 223.320 1.433 0 40 BDAB COC(=O)/C=C(\Nc1ccccc1)C(=O)OC 100183330 LCHIHUQAZKSJRB-NTMALXAHSA-N 235.239 1.328 0 40 BDAB Cc1ccccc1CSCc1nn(C)c(=O)[nH]1 95468082 ZDWOSXHXHVMNLX-UHFFFAOYSA-N 249.339 1.850 0 40 BDAB CCO[C@@]12CO[C@@]3(C)[C@@H]1CC[C@]3(C)C2=O 100983526 NXGNKWFQMYUJNF-IELRGYKMSA-N 210.273 1.550 0 40 BDAB O=C(O)c1cnn2c1N[C@H](c1ccccc1)C2 28704357 YFVJSSZHIKYSEF-JTQLQIEISA-N 229.239 1.748 0 40 BDAB Nc1cccc(Br)c1CO 36964702 OGWBVTDYXWQJSM-UHFFFAOYSA-N 202.051 1.524 0 40 BDAB in-vitro COC(=O)C[C@@H]1OCCc2ccccc21 115734991 HUYDVIGSFGDZLD-NSHDSACASA-N 206.241 1.864 0 40 BDAB COc1ccc(NC(=S)C(=O)O)cc1 20249431 FQWALSBRXARSBN-UHFFFAOYSA-N 211.242 1.519 0 40 BDAB CCCNC(=O)C(=O)Nc1ccccc1C 3072906 HPGCDXBBORIYCU-UHFFFAOYSA-N 220.272 1.460 0 40 BDAB CC(C)Cc1c(O)[nH]c(=S)[nH]c1=O 59417367 MYBOTAAYRLANES-UHFFFAOYSA-N 200.263 1.337 0 40 BDAB CCCN[C@H]1CCc2nc(N)sc2[C@H]1O 65742991 UWNDKVURLHPSSG-XPUUQOCRSA-N 227.333 1.073 0 40 BDAB in-vitro O=C(NOCc1ccccc1)c1cc[n+]([O-])cc1 10318958 CMGZTGBVAYNLFS-UHFFFAOYSA-N 244.250 1.182 0 40 BDAB C[C@H](CO)NC(=O)Nc1cccc(Cl)c1 12977863 NXWGMBZTFPFDAF-SSDOTTSWSA-N 228.679 1.842 0 40 BDAB O=C(NCc1ccccn1)c1cccnc1 13208256 SWINCIBSAYTBMF-UHFFFAOYSA-N 213.240 1.407 0 40 BDAB CCOCCCNC1=N[C@@H](CC)CS1 3885641 SKWVJJJQXOOGAN-VIFPVBQESA-N 216.350 1.884 0 40 BDAB CC(=O)Nc1nnc(-c2cccnc2)s1 9330040 JJANJUAUBKAXIT-UHFFFAOYSA-N 220.257 1.559 0 40 BDAB Cc1ccc2c(c1)C(=O)O[C@@](C)(C(=O)O)C2 5033547 UMJVJYXBGIYAQJ-GFCCVEGCSA-N 220.224 1.551 0 40 BDAB CN(CC(=O)O)Cc1cc2ccccc2o1 83403525 IEBYXVURGYDALZ-UHFFFAOYSA-N 219.240 1.949 0 40 BDAB NC(=S)NNc1nc2cc(Cl)ccc2o1 22124860 NTIRLUQOKUTSFX-UHFFFAOYSA-N 242.691 1.641 0 40 BDAB COc1cc2c(cc1O)C(=O)N(C)CC2 5699918 WPKMGEQXTYQXGI-UHFFFAOYSA-N 207.229 1.029 0 40 BDAB biogenic,in-vitro CCN1C(=O)C(=O)N(Cc2ccc(C)cc2)C1=O 5878522 RNUVEFMJGPQONY-UHFFFAOYSA-N 246.266 1.306 0 40 BDAB COC(=O)c1cc(Cl)c(=O)[nH]c1C 71790356 ZMXSKCHZAXXARR-UHFFFAOYSA-N 201.609 1.123 0 40 BDAB in-vitro C[C@H](N)c1cc(F)ccc1N1CCC(O)CC1 19872570 GNXRBRCSEWJRNQ-VIFPVBQESA-N 238.306 1.807 0 40 BDAB in-vitro CO[C@H]1C(C)=C(C)C(=O)N1C[C@H]1CCCO1 9553866 LINZCCUCZSZPPX-PWSUYJOCSA-N 225.288 1.317 0 40 BDAB C[C@H]1CCN(Cc2ccccc2)C[C@@H]1N 68592964 UMKXOVBYIBQJBM-AAEUAGOBSA-N 204.317 1.856 0 40 BDAB in-vitro O=C1CC[C@@]2(c3ccc(F)cc3)NCCN12 19947188 QFFZXZBXTGNKBC-GFCCVEGCSA-N 220.247 1.204 0 40 BDAB Cc1ccc(CN[C@@H](C)CC(N)=O)s1 72313671 PNYBOVCTEWCSGS-ZETCQYMHSA-N 212.318 1.410 0 40 BDAB CCCn1c(C)c(C(C)=O)cc(C(=O)O)c1=O 22126501 QBASFSKNSNQRFT-UHFFFAOYSA-N 237.255 1.468 0 40 BDAB C[C@H](CC(=O)O)n1ccc(C(F)F)n1 408715911 GQMNPUYAJLOBJU-RXMQYKEDSA-N 204.176 1.856 0 40 BDAB Cc1cccc2nc(C(=O)NC(C)C)cn12 32820013 ABVHXARIFZXXGQ-UHFFFAOYSA-N 217.272 1.781 0 40 BDAB N[C@@H](Cc1ccc(Cl)c(F)c1)C(=O)O 34620042 GARTVDUTCAAMSC-QMMMGPOBSA-N 217.627 1.434 0 40 BDAB COc1ccc(-c2nnc3n2NCS3)cc1 3843161 AQLCOILGCBDQDZ-UHFFFAOYSA-N 234.284 1.560 0 40 BDAB biogenic COc1ccc2c(c1)OC1(CCNCC1)C[C@H]2O 36141270 DSFFPTRTIYVQEF-GFCCVEGCSA-N 249.310 1.633 0 40 BDAB Nc1nnc(-c2ccn(CC(F)F)n2)s1 408717795 URJFFOGEFXUPDE-UHFFFAOYSA-N 231.231 1.249 0 40 BDAB CC[C@@H](O)c1cnc(N2CCNCC2)cc1C 72223578 AXQZRDVYCKTUEF-GFCCVEGCSA-N 235.331 1.243 0 40 BDAB Cc1cc(N2CCN(C)CC2)ncc1[C@H](C)O 72223602 XRPIBSWREWUQSC-NSHDSACASA-N 235.331 1.195 0 40 BDAB COC(=O)CCC(=O)c1cccc(F)c1 39233684 JBTGGOUKWUPHTH-UHFFFAOYSA-N 210.204 1.962 0 40 BDAB CCN(CC)c1ncc(CNC)cc1C 72222235 PFQDJDMIMAFUIN-UHFFFAOYSA-N 207.321 1.956 0 40 BDAB Cc1cccc(C)c1-n1nc(C(=O)O)cc1O 217701223 NGMVIZKLZADQPJ-UHFFFAOYSA-N 232.239 1.893 0 40 BDAB O[C@@H]1CNCC[C@@H]1Cc1cccc(F)c1 214991502 ABVPEUPSEOQROO-ZYHUDNBSSA-N 209.264 1.339 0 40 BDAB CC(C)(C)OC(=O)N1CCC[C@H]2C[C@]21C(=O)O 211848395 DRQHCLGJNMXFGK-QPUJVOFHSA-N 241.287 1.861 0 40 BDAB C[C@@H]1CCCN(CCCNC(=O)C2CC2)C1 46959888 QSVFFOOYCNDUJD-LLVKDONJSA-N 224.348 1.635 0 40 BDAB NC[C@H]1CCCN(c2ccc(F)cc2)C1=O 84013925 LBZCURRTDYGJML-SECBINFHSA-N 222.263 1.527 0 40 BDAB CCOC(=O)C[C@@H]1CCO[C@H]1OCC 85397175 MHAPELXMSNWURG-WCBMZHEXSA-N 202.250 1.339 0 40 BDAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N(C)C 44947997 YHWAFLSOVMCXDO-GFCCVEGCSA-N 237.299 1.941 0 40 BDAB CC(C)n1nc(Cn2cccn2)c2c1CN(C)C2 96259161 NFQCJAREUPNZMK-UHFFFAOYSA-N 245.330 1.654 0 40 BDAB c1cc2nc(C3CC3)n(C[C@@H]3CO3)c2cn1 95096472 WCOTYXWVHXQCAY-SECBINFHSA-N 215.256 1.708 0 40 BDAB C[C@@H](N)CN1CCN(C2CCCCC2)CC1 96523921 IBJRJHHMBZHDJN-GFCCVEGCSA-N 225.380 1.284 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@H]2C[C@@H]21 257947012 FAHIMIGUGVUDBG-YIZRAAEISA-N 241.287 1.717 0 40 BDAB CCOC(=O)Cn1nc([C@@H]2CC[C@H]2C)cc1O 575424247 XPSWXMZOQNKLTK-RKDXNWHRSA-N 238.287 1.665 0 40 BDAB CCNC(=O)NC1CCN(CC=C(C)C)CC1 71885924 OIUPPCAOZFBMOS-UHFFFAOYSA-N 239.363 1.736 0 40 BDAB CCOP(=O)(OCC)[C@H](F)C(N)=O 36448884 NXSHKUWLHYYJBJ-YFKPBYRVSA-N 213.145 1.033 0 40 BDAB COc1ncccc1NC(=O)[C@H](C)SC 44954449 YLBHRFNTTSAQSW-ZETCQYMHSA-N 226.301 1.780 0 40 BDAB COC(=O)CCNCc1cccc(F)c1F 37491313 FPWSOJDLKHXLKX-UHFFFAOYSA-N 229.226 1.618 0 40 BDAB in-vitro Nc1cc(F)cc(C(=O)O)c1Br 62350502 RJECBRNCVDCAQH-UHFFFAOYSA-N 234.024 1.869 0 40 BDAB COC(=O)[C@@H]1COc2c(cccc2OC)C1 76490589 JBALJYNIRSHMLQ-VIFPVBQESA-N 222.240 1.419 0 40 BDAB in-vitro CCOC(=O)C(F)(F)[C@H](O)c1ccsc1 40539721 NDGWLTBJXWOHAD-SSDOTTSWSA-N 236.239 1.980 0 40 BDAB C/C=C/[C@@H]1O[C@@H]2C(=C[C@@H]1O)C(=O)O[C@H]2/C=C/C 86003518 QXZDESIVIREXNJ-ANXGCOLXSA-N 236.267 1.119 0 40 BDAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](N)C1 95742860 PIFXVPWOUHXSLO-IUCAKERBSA-N 214.309 1.639 0 40 BDAB in-vitro CC(C)N(CC(=O)N1CCCC1)CC(C)(C)O 89869521 OVQZLZDUXVSDJT-UHFFFAOYSA-N 242.363 1.090 0 40 BDAB c1cc(-c2cnc(N3CCOCC3)nc2)co1 1239688124 IEPWJERAOXPBOI-UHFFFAOYSA-N 231.255 1.573 0 40 BDAB CCN(C)C(=O)c1cn(C(C)C)nc1N 1548919182 JDVWRHDKHRQXJH-UHFFFAOYSA-N 210.281 1.138 0 40 BDAB O=C1C[C@@H](CO)CN1CCC1=CCCCC1 1888844437 CSUFAGOQUQOGSB-GFCCVEGCSA-N 223.316 1.718 0 40 BDAB CN(C(=O)OC(C)(C)C)[C@H]1CNCC[C@H]1F 616568949 JDXULPYBAYEORK-BDAKNGLRSA-N 232.299 1.553 0 40 BDAB CC1(C)O[C@H]2C[C@H]3C(=O)OC[C@@H]3C[C@H]2O1 5741955 VVNCWBKXDNMJJQ-KDXUFGMBSA-N 212.245 1.090 0 40 BDAB Cc1nn(C)cc1CN(C)C(=O)C1CCCC1 12064982 PZKZIUXAYZJWDA-UHFFFAOYSA-N 235.331 1.877 0 40 BDAB CCOC(=O)[C@H]1CC(C)(C)N2CCC[C@@H]12 14987421 KKHJUVUUBQTBMI-UWVGGRQHSA-N 211.305 1.812 0 40 BDAB CCCO[C@H]1CCCN(C(=O)NOC)CC1 166998736 JQDBFYXBQCZGNB-JTQLQIEISA-N 230.308 1.539 0 40 BDAB CC(=O)[C@@H]1CCN(c2cc(C3CC3)ncn2)C1 575606041 AJZVTEMXEKFEMN-LLVKDONJSA-N 231.299 1.769 0 40 BDAB CCN(CC)CCSc1nncn1C 6757736 YIDSDNDLAVMOFD-UHFFFAOYSA-N 214.338 1.249 0 40 BDAB N[C@H](CCCCNC1CCCCC1)C(=O)O 5840523 PVSCEBQLSKNNAT-LLVKDONJSA-N 228.336 1.491 0 40 BDAB c1cn2nccc2c(O[C@@H]2CCSC2)n1 585651209 AXAATCGEMRVOMB-MRVPVSSYSA-N 221.285 1.614 0 40 BDAB CSCC[C@H](O)CNC(=O)[C@H]1CC=CCC1 1775967295 ZDKDVVBEGRNZBZ-QWRGUYRKSA-N 243.372 1.573 0 40 BDAB Cc1oncc1CN1CC(Oc2ccncc2)C1 1888856808 PQTIDENFBJHJCR-UHFFFAOYSA-N 245.282 1.641 0 40 BDAB c1cnn(-c2cc(NC[C@@H]3CCCO3)ncn2)c1 1888856543 RLYIAVPVAXEZBA-JTQLQIEISA-N 245.286 1.253 0 40 BDAB COC(=O)C12C[C@@H]3C[C@H](CC(N)(C3)C1)C2 100083746 YCDFPJJVFUVJJF-CRRMYELQSA-N 209.289 1.457 0 40 BDAB Cc1cc(CSc2nncn2C)on1 40473925 PQNCJCIMPLNUBJ-UHFFFAOYSA-N 210.262 1.404 0 40 BDAB COC(=O)c1ccc(-n2cccn2)c(N)c1 41046057 VWLBZCZDBBOVCL-UHFFFAOYSA-N 217.228 1.241 0 40 BDAB O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCCCC1 32903776 DHLAZYMDRRVYBB-JTQLQIEISA-N 236.315 1.010 0 40 BDAB C=CC(=O)NCCCOc1ccccc1 52092244 BYUZDWPBGZYTJV-UHFFFAOYSA-N 205.257 1.758 0 40 BDAB Nc1nn2c(-c3ccccc3F)nnc2s1 20159086 CUPBWHCZYYOFLX-UHFFFAOYSA-N 235.247 1.574 0 40 BDAB Nc1ccc(C(=O)Nc2ccncc2)cc1 277381 OFDWCWIFJWMZAS-UHFFFAOYSA-N 213.240 1.916 0 40 BDAB in-vitro COCCNC(=O)CSC1CCCC1 41366275 WJYZHUDUALOYCC-UHFFFAOYSA-N 217.334 1.425 0 40 BDAB C[C@H](Cc1ccco1)NC(=O)c1cnccn1 33206669 LTDKYQZGMQYAHQ-SECBINFHSA-N 231.255 1.431 0 40 BDAB Cc1nc(NC(=O)c2nccnc2N)sc1C 22281213 DEKSAUQIRDFALA-UHFFFAOYSA-N 249.299 1.384 0 40 BDAB Cc1cc(-c2ccccc2)nn1-c1nncn1N 844816 NMJJLWQCYOHXBP-UHFFFAOYSA-N 240.270 1.153 0 40 BDAB Cc1cnc(C(=O)NCc2nc(C)cs2)cn1 24924914 FLZHDSBWMRERCW-UHFFFAOYSA-N 248.311 1.480 0 40 BDAB O=c1c2oc3ccccc3c2cnn1CO 1572601 RYJWOFAHXRQIAX-UHFFFAOYSA-N 216.196 1.093 0 40 BDAB COCCCNS(=O)(=O)c1cccs1 2619124 LUCUXEPTVAPZGA-UHFFFAOYSA-N 235.330 1.063 0 40 BDAB CC(=O)c1ccc(OCC(=O)O)cc1O 3471451 WWEDKERKKUHXMT-UHFFFAOYSA-N 210.185 1.058 0 40 BDAB CCCN(CCC)c1ncnc2[nH]ncc12 4353488 XBFHXKZETIYDIP-UHFFFAOYSA-N 219.292 1.979 0 40 BDAB CC(C)=C1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O 4831594 IKLSQBFKMHKBBC-OXMRFTEPSA-N 222.240 1.540 0 40 BDAB CCOC(=O)/C=C\c1ccc(C(=O)OCC)[nH]1 103041609 AAJYCHBLTARBTA-VURMDHGXSA-N 237.255 1.768 0 40 BDAB CCCC(=O)NCC(=O)N1CCCC1(C)C 75127195 LRUKUONQUAHLNO-UHFFFAOYSA-N 226.320 1.304 0 40 BDAB CCCCC[C@H]1C[C@@H](CC(=O)O)C(=O)O1 2090517 PTYWKTSUOWGNCD-IUCAKERBSA-N 214.261 1.973 0 40 BDAB biogenic Cc1ccc(C(=O)OCCC(N)=O)cc1Cl 89643337 MUVCHWJQMKXQBI-UHFFFAOYSA-N 241.674 1.681 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](C1)C2=O 100010365 ZORCNALJSKPJDE-IUCAKERBSA-N 225.288 1.832 0 40 BDAB COc1cccc(-n2nc(C)c(C(=O)O)n2)c1 9280273 SJXFKWNUORDJDB-UHFFFAOYSA-N 233.227 1.283 0 40 BDAB Cc1nc([C@H]2CCCN2C(=O)c2ccon2)no1 76043134 IBPLYNSGYOGZKB-SECBINFHSA-N 248.242 1.343 0 40 BDAB C[C@@H]1CN=C(c2ccc(O)cc2O)S1 104153784 IBHJHFKWHGLRKE-ZCFIWIBFSA-N 209.270 1.980 0 40 BDAB O=C1CCC[C@@H]2[C@H]3C[C@H](CN12)[C@@H]1CCCCN1C3 100066796 JYIJIIVLEOETIQ-RFQIPJPRSA-N 248.370 1.872 0 40 BDAB in-vitro O=C(O)c1cnc(Cc2ccccc2F)[nH]c1=O 50103011 RUJQFZVSJVJCQI-UHFFFAOYSA-N 248.213 1.198 0 40 BDAB CCc1noc([C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)n1 57353693 CKDCCHBCDJEXHE-KDDQHCCQSA-N 234.255 1.622 0 40 BDAB O=C(O)CN(C(=O)CCc1ccccc1)C1CC1 37588418 IAEYULTYINUNMR-UHFFFAOYSA-N 247.294 1.695 0 40 BDAB CC(C)(C)OC(=O)N1CCC(NC=O)CC1 115817172 XCSZRVCKFQYCTK-UHFFFAOYSA-N 228.292 1.132 0 40 BDAB Cn1cc(NC(=O)c2cccs2)ccc1=O 48746240 HIWCBDVWGGJTMA-UHFFFAOYSA-N 234.280 1.699 0 40 BDAB O[C@]1(c2ccc(Cl)cc2)CCCNC1 71518438 XYQUPAHDQDEJAO-LLVKDONJSA-N 211.692 1.911 0 40 BDAB in-vitro CCN1C(=O)/C(=C/c2ccncc2)NC1=S 6392226 SXGLWDGFHCCEGN-CLFYSBASSA-N 233.296 1.159 0 40 BDAB CCOC(=O)C(=O)Nc1ccccc1SC 38478340 GUXJCTHPKIYIJI-UHFFFAOYSA-N 239.296 1.910 0 40 BDAB CCNC(=O)CN1CC[C@@H](OCCC(C)C)C1 83689206 VXRBODKKNIOQFZ-GFCCVEGCSA-N 242.363 1.260 0 40 BDAB CC[C@H]1CN(CCOC(C)(C)C)CCO1 68322415 WRHSDDORSOJUAW-NSHDSACASA-N 215.337 1.912 0 40 BDAB Cc1nnc(C)n1C(=O)c1ccccc1N 22127182 VHQSJDYNDORSLU-UHFFFAOYSA-N 216.244 1.166 0 40 BDAB CC(C)(C)C(=O)Cn1nnnc1-c1ccccc1 8295609 YJPNWYSCBWOSGF-UHFFFAOYSA-N 244.298 1.955 0 40 BDAB CO[C@@H]1Cn2c(nc3ccccc3c2=O)S1 16971701 UVWCTXLMSGVYFP-VIFPVBQESA-N 234.280 1.475 0 40 BDAB O=S(=O)(c1cc(F)ccc1F)n1cccn1 16972866 NKYQAMLDTRIHHX-UHFFFAOYSA-N 244.222 1.398 0 40 BDAB CC(C)[C@@H](N)c1nc(-c2cccnc2)no1 19232793 DEMDEANPMXUBJP-SECBINFHSA-N 218.260 1.787 0 40 BDAB in-vitro Cc1cc(C)cc(N2C[C@H](C(N)=O)CC2=O)c1 9197798 LZPIJYPRPNZRRE-SNVBAGLBSA-N 232.283 1.142 0 40 BDAB CSC[C@H](C)C(=O)Nc1cnccn1 97146072 MEOAAHPPPGKYCB-ZETCQYMHSA-N 211.290 1.414 0 40 BDAB CCO[C@@H]1C[C@H](N(C)C[C@H](O)COC)C1(C)C 84800701 OSTWVPVNCLPQQW-SDDRHHMPSA-N 245.363 1.129 0 40 BDAB N[C@@H]1Cc2cc(Br)ccc2NC1=O 34368792 ILOFLTSKJUDRAP-SSDOTTSWSA-N 241.088 1.271 0 40 BDAB O=C(N[C@H]1CCCNC1)c1cccnc1Cl 79438981 UIAZELJNOZYLEX-QMMMGPOBSA-N 239.706 1.217 0 40 BDAB C[C@H]1CC[C@H](NCCNC(=O)C2CC2)C[C@@H]1C 128724841 ANKKXYNZXLKOTE-GVXVVHGQSA-N 238.375 1.927 0 40 BDAB CC(C)OCCCNC(=O)[C@@H]1CCCN(C)C1 72796590 MRPGBPSFZNVEMR-GFCCVEGCSA-N 242.363 1.260 0 40 BDAB Cn1ncc2cc(C(=O)NCC3CC3)cnc21 530621548 ZQAVTNMWZGNDKM-UHFFFAOYSA-N 230.271 1.108 0 40 BDAB COC(=O)/C=C1\SC(O)=NC1=S 39280042 DXGZVALUGJXQCZ-IHWYPQMZSA-N 203.244 1.032 0 40 BDAB COc1ccccc1[C@H]1CNCCN1C(C)=O 72344367 GKDPBOICSFPARK-GFCCVEGCSA-N 234.299 1.188 0 40 BDAB C[C@H](S[C@@H]1C[C@@H](C)OC1=O)[C@@H](C)O 79074850 MOEAFLAZZGOFBL-OOJXKGFFSA-N 204.291 1.193 0 40 BDAB Cc1nc(C2CN(C(=O)C(C)(C)C)C2)cc(=O)[nH]1 72383312 FZCGIWLBHOJLMQ-UHFFFAOYSA-N 249.314 1.050 0 40 BDAB CNc1cc(C2CCN(C)CC2)nc(C)n1 72350701 MNUMBBCTWCSIGV-UHFFFAOYSA-N 220.320 1.636 0 40 BDAB O=S(=O)(Nc1cncnc1)c1ccccc1 39121775 OMMIPJKLRBEBRS-UHFFFAOYSA-N 235.268 1.277 0 40 BDAB O=c1cnc2cc(Br)cnc2[nH]1 72233101 WQVJNKVCXDEKDJ-UHFFFAOYSA-N 226.033 1.081 0 40 BDAB CN1CCN(Cc2ccccc2C=O)CC1 75844168 LMERFIDNODZXKP-UHFFFAOYSA-N 218.300 1.247 0 40 BDAB Nc1nc(CN2CCC[C@H](C(=O)O)C2)cs1 43830367 KMZFIHNEFGKVSR-ZETCQYMHSA-N 241.316 1.022 0 40 BDAB NCc1cn(CCc2ccccc2)cn1 82531491 UPRHMNIYOODUQG-UHFFFAOYSA-N 201.273 1.585 0 40 BDAB CC[C@@H]1CCCCN1C(=O)c1nn(C)cc1N 87863225 SZOGEUGFGVTHIX-SECBINFHSA-N 236.319 1.407 0 40 BDAB CS[C@H](C)CNC(=O)N1CCOC[C@H]1C 89941357 DMNLTVYVABYTJE-RKDXNWHRSA-N 232.349 1.168 0 40 BDAB CCc1ccc(CN2C[C@@H]3CNC[C@@H]3C2)o1 85282291 RFKSRMYGPKPMDX-PHIMTYICSA-N 220.316 1.493 0 40 BDAB O=C(O)[C@@H]1CNCc2cc(Cl)ccc21 82806854 YVHHAPJAMFOUCT-SECBINFHSA-N 211.648 1.611 0 40 BDAB COC(=O)[C@](C)(N)c1cc(F)cc(F)c1 87282824 OCSLSMFDIOJPGQ-SNVBAGLBSA-N 215.199 1.312 0 40 BDAB CC(=O)c1c[nH]c2cc(F)ccc2c1=O 225816024 CQNHDIDITISZSJ-UHFFFAOYSA-N 205.188 1.870 0 40 BDAB COc1cc(CC(=O)O)c(F)c(F)c1C 98210785 YRDGOTDIHBABOY-UHFFFAOYSA-N 216.183 1.909 0 40 BDAB CC(C)CS(=O)(=O)CCC1CCNCC1 95908578 ORGCIHXUSMCNTG-UHFFFAOYSA-N 233.377 1.447 0 40 BDAB COC(=O)c1ccc(=O)[nH]c1C(C)(C)C 96510663 PBDYXFPTEBDUPX-UHFFFAOYSA-N 209.245 1.459 0 40 BDAB CC[C@H]([C@@H](O)C(C)(C)C)S(=O)(=O)CC 96519599 DNPMKSYTFAZMAX-RKDXNWHRSA-N 222.350 1.607 0 40 BDAB Fc1cccc(-c2nnc3n2CCCN3)c1 98214191 RUIZGHQPGDEXDK-UHFFFAOYSA-N 218.235 1.900 0 40 BDAB CC(C)(C)OC(=O)N1[C@@H](CO)CC1(C)C 238149184 XTSDZFSFUUQOCF-MRVPVSSYSA-N 215.293 1.767 0 40 BDAB CC[C@@H]1C(=O)NCCN1[C@H]1C=CCCC1 98012635 LGZHNVXTDDNRHF-WDEREUQCSA-N 208.305 1.306 0 40 BDAB Nc1n[nH]c2c(Br)cncc12 95628723 FNKGCJSEOZGWOI-UHFFFAOYSA-N 213.038 1.303 0 40 BDAB Cc1ccc([C@H]2CN(C)C[C@H]2C(=O)O)o1 252506072 OXJRBCKEGPFUFX-DTWKUNHWSA-N 209.245 1.318 0 40 BDAB COC(=O)c1cncc2ccc(O)cc12 1857789657 RPPKFTGJSKLDHU-UHFFFAOYSA-N 203.197 1.727 0 40 BDAB CC(C)(C)OC(=O)N[C@@H]1C[Si](C)(C)C[C@@H]1O 584905852 NNSBLSWLYHZQBL-BDAKNGLRSA-N 245.395 1.963 0 40 BDAB c1ccc(OCCN[C@@H]2CCOC2)cc1 70968670 SGHUPGBRFSNEKK-LLVKDONJSA-N 207.273 1.444 0 40 BDAB Cc1ccn2nc(Br)cc2n1 953049654 POIJFAAIWWGCBZ-UHFFFAOYSA-N 212.050 1.800 0 40 BDAB CCCCOCCCNC(=O)N1CCC1 84746685 NWCSJPDUQXVSOU-UHFFFAOYSA-N 214.309 1.609 0 40 BDAB CCOC(=O)c1ncc(-c2cccnc2)o1 95635385 UZIFAALLGSBVPJ-UHFFFAOYSA-N 218.212 1.913 0 40 BDAB in-vitro COC(=O)COC(F)(F)C(F)(F)F 96308548 RADRISBVABNADR-UHFFFAOYSA-N 208.082 1.331 0 40 BDAB CN(C)c1cc(CN[C@H]2CCCC[C@@H]2O)ccn1 828627091 SPRCVGDRABNUQT-STQMWFEESA-N 249.358 1.541 0 40 BDAB Cc1cscc1C(=O)N[C@](C)(CO)C1CC1 95443419 BQSHRVJVFOEELZ-GFCCVEGCSA-N 239.340 1.947 0 40 BDAB O=c1[nH]cnc2c1nnn2-c1cccc(Cl)c1 19723849 FIOZTKAYJCPGIW-UHFFFAOYSA-N 247.645 1.157 0 40 BDAB CCCC[C@@H](CC)C(=O)NC[C@H](C)O 1693459 BFYAMTOQFROPDF-VHSXEESVSA-N 201.310 1.700 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CO)C[C@H]2C[C@H]21 115770374 DBOGUJDUACLSTB-XHNCKOQMSA-N 213.277 1.377 0 40 BDAB Cc1cc(Cl)nc([C@H]2CNCCO2)c1 520788857 IVPXJNBPAWCPPE-SECBINFHSA-N 212.680 1.704 0 40 BDAB Nc1nc(SCc2cccc(F)c2)n[nH]1 6606066 OXVAINPIROFBOZ-UHFFFAOYSA-N 224.264 1.818 0 40 BDAB O=C1N/C(=C/c2ccccc2)C(=O)N2CCC[C@@H]12 4029300 QNHNSZPWSAZCLD-ZKQHCESOSA-N 242.278 1.148 0 40 BDAB biogenic Cc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)o1 5747334 GDQRDEUOLLLJJV-SECBINFHSA-N 225.244 1.427 0 40 BDAB CCCCN1C(=O)N[C@@H](Cc2ccccc2)C1=O 5783588 ZOTOLRCNCFQPTN-LBPRGKRZSA-N 246.310 1.950 0 40 BDAB Cc1c(C(=O)N[C@H](C)c2cccnc2)cnn1C 19553400 DTZALBVALLJZNC-SECBINFHSA-N 244.298 1.615 0 40 BDAB C[C@H]1C/C(=C/c2ccc(N)cc2)C(=O)O1 1653833 QQKQYJFHHSTKSW-LRUQUBRESA-N 203.241 1.988 0 40 BDAB CCNC(=O)[C@H](C)NC(=O)c1cc(C)cc(C)c1 11410198 CAJRHPNNSVEEJM-NSHDSACASA-N 248.326 1.558 0 40 BDAB c1cnc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)cn1 1889057277 IHDHGMJMISQAET-RYUDHWBXSA-N 244.342 1.397 0 40 BDAB Cc1ccc(C)c(SCC(=O)NC(N)=O)c1 3519512 UXUQNMXGBCPDLN-UHFFFAOYSA-N 238.312 1.590 0 40 BDAB C[C@@H](CNC(=O)c1ccncc1)N1CCCC1 36077096 CLCJOJLJROOUJH-NSHDSACASA-N 233.315 1.296 0 40 BDAB O=C(O)C1CCN(c2cccnc2)CC1 20357842 ZXEJDCPGBVQIKR-UHFFFAOYSA-N 206.245 1.383 0 40 BDAB CC(=O)N1C(=O)CCN1c1ccccc1 781963 GCYDZZBQYRCILB-UHFFFAOYSA-N 204.229 1.187 0 40 BDAB Cc1cc(O[C@H]2CCSC2)nc(C)n1 585651342 NVIHKEVUYCPJJL-VIFPVBQESA-N 210.302 1.978 0 40 BDAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NC1CCC1 264564594 VOHHUBJLRVOGQW-ZANVPECISA-N 247.294 1.884 0 40 BDAB CCCC(=O)Nc1cnc(OC)nc1N(C)C 206729144 WJCOOLSAZLMTRM-UHFFFAOYSA-N 238.291 1.290 0 40 BDAB CC(C)c1ccccc1-n1cc(CN)nn1 50224107 ZVBJMBHLYMYONT-UHFFFAOYSA-N 216.288 1.849 0 40 BDAB CNc1cccc(C(=O)NC2CCCC2)n1 51069243 QDKRGLIFIOUZAM-UHFFFAOYSA-N 219.288 1.796 0 40 BDAB O=C(O)CCC(=O)O[C@H]1C[C@H]2CC[C@H]1C2 100006722 JSLHQOQJMVNMBF-CIUDSAMLSA-N 212.245 1.583 0 40 BDAB COCC(=O)NCCc1ccccc1F 40460947 CSIUJVYJCRGEQH-UHFFFAOYSA-N 211.236 1.131 0 40 BDAB C[C@H](SC(F)(F)F)C(=O)N1CCOCC1 40513888 UGEJQPDLMDVERP-LURJTMIESA-N 243.250 1.487 0 40 BDAB Cn1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)n1 102217482 DEEUGOFCJWNUSV-LPEHRKFASA-N 217.272 1.571 0 40 BDAB Nc1ccccc1CC(=O)NC1CCC(O)CC1 22166860 HBVGEAHQHNHNPY-UHFFFAOYSA-N 248.326 1.231 0 40 BDAB O=C(Cc1cccc(O)c1)N1CCCC1 42417901 BKHMPCNJKQFQJN-UHFFFAOYSA-N 205.257 1.557 0 40 BDAB C[C@@]1(CN)CCN(Cc2ccccc2)C1 34255583 HHSQLKWLJFVEAT-ZDUSSCGKSA-N 204.317 1.857 0 40 BDAB in-vitro COC(=O)[C@@H](CN)c1c[nH]c2ccc(OC)cc12 392 YFEDJMLMWJSRJJ-JTQLQIEISA-N 248.282 1.392 0 40 BDAB in-man Cc1ccc(Cc2nnn(C)n2)cc1C 90116 ATCSTSYXUVBUQS-UHFFFAOYSA-N 202.261 1.418 0 40 BDAB CC[C@@H]1COCCN1C(=O)[C@H]1CCC[C@H](N)C1 55087820 ZPHNRRSHARBPKX-SDDRHHMPSA-N 240.347 1.141 0 40 BDAB CCOC(=O)c1cccnc1SCC(=O)O 218531 QRDPYFICIVAXGI-UHFFFAOYSA-N 241.268 1.435 0 40 BDAB CCCN(C(=O)c1ccc(C)n1C)[C@H]1CCNC1 71330269 ORRULZPJUPTTSU-LBPRGKRZSA-N 249.358 1.548 0 40 BDAB CNC(=O)CNC(=O)Nc1ccc(C)cc1F 43324136 ZRRRVFQAXIXDCH-UHFFFAOYSA-N 239.250 1.002 0 40 BDAB CCCCC(=O)NCCNC(=O)CCCC 1723663 RPTHWMGVZGXIPQ-UHFFFAOYSA-N 228.336 1.599 0 40 BDAB O=c1ccccc(Br)c1O 1729876 ZWZVMMDEDBKUEC-UHFFFAOYSA-N 201.019 1.515 0 40 BDAB C[C@H]1CNC[C@@H](C)N1C(=O)c1ccccc1 1750992 XAAAKCZAALLCJD-PHIMTYICSA-N 218.300 1.509 0 40 BDAB CNC(=O)CNC(=O)c1oc2ccccc2c1C 25193952 OFLJKJOCCVNLPV-UHFFFAOYSA-N 246.266 1.217 0 40 BDAB Cc1ccc2[nH]c(=O)c3nnc(C)n3c2c1 4823985 FLIHDHWMVBVVIO-UHFFFAOYSA-N 214.228 1.188 0 40 BDAB Cc1cnc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)[nH]1 108122299 ZTCIIZLKYTWKRD-IWSPIJDZSA-N 221.260 1.224 0 40 BDAB COC[C@H](C)NC(=O)c1cc(-c2ccco2)[nH]n1 12544727 MBUYDRYRVBLDTP-QMMMGPOBSA-N 249.270 1.434 0 40 BDAB CN(C)C(=O)[C@]12CC[C@@H](C1)C(C)(C)[C@@H]2O 108624849 OUJMBGMVGVPNDF-HOTUBEGUSA-N 211.305 1.262 0 40 BDAB CN(C(=O)/C=C/C(=O)O)C1CCCCC1 1959033 IRBGCRGCLJXWBN-BQYQJAHWSA-N 211.261 1.418 0 40 BDAB CNc1ccccc1C(=O)OCC(=O)OC 57962356 WRXHLPBVPCJVGZ-UHFFFAOYSA-N 223.228 1.058 0 40 BDAB CCN1CCCC[C@H]1CNc1nccnc1F 521398363 AVHIXDVDLXNOIZ-JTQLQIEISA-N 238.310 1.902 0 40 BDAB COCCC(=O)N1[C@H]2CC[C@H]1c1cccnc1C2 100228692 DCVQTBJWSSXJSS-GWCFXTLKSA-N 246.310 1.706 0 40 BDAB CCn1cc(NC(=O)NCc2ccco2)cn1 44935684 NIXSRDQEPCEJQC-UHFFFAOYSA-N 234.259 1.818 0 40 BDAB Cc1ccccc1C(=O)N1CCNC[C@@H]1C 54370356 RPFTUXCKTYMTPO-NSHDSACASA-N 218.300 1.429 0 40 BDAB CCOCC(=O)Nc1ccc(OC)cc1N 20157225 UTVVZJOHQHCNFB-UHFFFAOYSA-N 224.260 1.252 0 40 BDAB O=C(O)[C@@H]1NCCc2c1[nH]c1ccc(F)cc21 28948057 VCTDIQKAMVWQFS-LLVKDONJSA-N 234.230 1.578 0 40 BDAB Cc1nc(-c2ccccc2)cc2n[nH]c(=O)n12 45955759 LTBRKZHPSJAFKI-UHFFFAOYSA-N 226.239 1.393 0 40 BDAB NC(=O)C(=O)Nc1ccccc1C(F)(F)F 2787643 AKBVNADZQOPXRA-UHFFFAOYSA-N 232.161 1.129 0 40 BDAB Cc1cccc(-c2ncc(C(=O)O)c(=O)[nH]2)c1 20156520 PPDDKMAOZFTQOA-UHFFFAOYSA-N 230.223 1.444 0 40 BDAB NC(=O)COC(=O)c1ccc2ccccc2c1 3389368 FOUAJZLDHPBPAT-UHFFFAOYSA-N 229.235 1.482 0 40 BDAB COc1ccc(CCNC(=O)CNC2CC2)cc1 3310790 QRYBEIKQKHQHPM-UHFFFAOYSA-N 248.326 1.106 0 40 BDAB Cc1nc(C)c(C(=O)NC[C@H]2CCCO2)s1 48355658 OWKMVBUKGOKPBI-SECBINFHSA-N 240.328 1.669 0 40 BDAB CCOc1cc(C(N)=O)ccc1OC(C)C 62170143 OBQDAKJAFACJCJ-UHFFFAOYSA-N 223.272 1.971 0 40 BDAB Fc1cccc(-c2ncnc3c2CCNCC3)c1 306142133 WQRYTUNMAGQOBK-UHFFFAOYSA-N 243.285 1.971 0 40 BDAB CC(=O)NCCNC(=O)c1ccc(Cl)cc1 12908615 HRKSQNAYPHEBQO-UHFFFAOYSA-N 240.690 1.206 0 40 BDAB NCCc1nc(-c2ccccc2Cl)no1 3882683 CXAAHQWGWLGHOP-UHFFFAOYSA-N 223.663 1.891 0 40 BDAB C[C@@H](NC(=O)NC[C@H]1CCCO1)c1ccccn1 13744628 VWRNTTMLPGVSFG-GHMZBOCLSA-N 249.314 1.621 0 40 BDAB COCCn1cnc2cc(C(=O)O)ccc21 4998979 VBDUZPKRMANJER-UHFFFAOYSA-N 220.228 1.381 0 40 BDAB C[C@@H](NC(=O)N1CCC[C@H](N(C)C)C1)C1CC1 71857184 UESMMMJEPNKSFB-PWSUYJOCSA-N 239.363 1.521 0 40 BDAB C=CC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1 81556756 JKMBEBBGOFZJOD-CQSZACIVSA-N 244.338 1.953 0 40 BDAB Cc1ccccc1-n1cc(C(C)(C)O)nn1 72155523 OBDZBJVVHCXOQL-UHFFFAOYSA-N 217.272 1.803 0 40 BDAB Cc1cc(C(=O)N[C@@H](C)CCC(=O)O)c(C)o1 70309743 OISCZUIJPRKKPM-ZETCQYMHSA-N 239.271 1.880 0 40 BDAB Cc1cccc(NC(=O)c2nnsc2C)n1 72239924 LIUQIOAIFLGUBG-UHFFFAOYSA-N 234.284 1.802 0 40 BDAB CC(C)[C@H]1CN(C)CCN1Cc1ccnn1C 97139293 OUQWWFLXFIRWGA-CYBMUJFWSA-N 236.363 1.192 0 40 BDAB Fc1ccc(-c2nnc3n2CCCN3)cc1 98214190 WFGMJDUKMOGZMM-UHFFFAOYSA-N 218.235 1.900 0 40 BDAB CC(C)(C)OC(=O)N1CC([C@H]2CCCCN2)C1 95913231 CRKUYKGXHZMQDL-LLVKDONJSA-N 240.347 1.995 0 40 BDAB in-vitro O=C(O)CCn1cc(Cl)c(C(F)F)n1 408716252 KKQWROZGABCNAA-UHFFFAOYSA-N 224.594 1.949 0 40 BDAB c1ccc(O[C@H]2CO[C@]3(CCCNC3)C2)nc1 306124277 BLLNFLDJCUZTAR-DGCLKSJQSA-N 234.299 1.372 0 40 BDAB Cc1ccc(NC(=O)Cn2cccn2)cc1 32491993 WNTOZLXRLBADDJ-UHFFFAOYSA-N 215.256 1.830 0 40 BDAB O=C(C1CCCCC1)N1CCC[C@H](O)C1 32720018 PYJCCPKXGPSUCY-NSHDSACASA-N 211.305 1.550 0 40 BDAB N[C@@H](CC(=O)O)c1ccc(F)c(F)c1F 31775974 VFDYOXDGOOASSJ-LURJTMIESA-N 219.162 1.578 0 40 BDAB COc1cc(-c2n[nH]c(C)n2)cc(OC)c1OC 36960805 VMOURCFIQBPEOK-UHFFFAOYSA-N 249.270 1.806 0 40 BDAB CC(C)(C)OC(=O)N(CCCN)C1CC1 32627347 GZGQZAUMPALUSC-UHFFFAOYSA-N 214.309 1.735 0 40 BDAB COC(=O)c1cc(C(=O)O)oc1Br 217907619 ALFLTCUDPPPUAS-UHFFFAOYSA-N 249.016 1.527 0 40 BDAB O=S(=O)(c1cnccc1Cl)N1CCCC1 70588127 QAZBXQNYWDMJPG-UHFFFAOYSA-N 246.719 1.520 0 40 BDAB CCOC(=O)c1nnc(C)nc1Cl 34622807 NWRXASFMSMTEHT-UHFFFAOYSA-N 201.613 1.010 0 40 BDAB CC(=O)Cc1c(Cl)ncnc1Cl 39342159 BOFLMNLXVBYVBA-UHFFFAOYSA-N 205.044 1.915 0 40 BDAB C[C@@H]1CN(C(=O)c2cccs2)CCO1 36076040 IEPADNYSUBURPH-MRVPVSSYSA-N 211.286 1.609 0 40 BDAB COC(=O)[C@H]1CC[C@H](c2ccccc2)NC1 215438834 AASKKLGNFGJCHU-NWDGAFQWSA-N 219.284 1.900 0 40 BDAB CCOc1cccc(CNCCC(=O)O)c1 37678510 LNWXOLWHVCQAGF-UHFFFAOYSA-N 223.272 1.650 0 40 BDAB CCn1cc(CNc2ncnc3[nH]ncc23)cn1 41121082 CQXKJUPJADOEJL-UHFFFAOYSA-N 243.274 1.181 0 40 BDAB CCOC(=O)c1n[nH]c(Br)c1CC 225807931 VZFDWAJVTMVJDQ-UHFFFAOYSA-N 247.092 1.911 0 40 BDAB CN(C)C(=O)c1ccn(-c2ccccc2)n1 40513994 DXWPFESWNNRTDR-UHFFFAOYSA-N 215.256 1.574 0 40 BDAB C[C@H](Cn1cccn1)OC(=O)c1ccccn1 83793260 FSLSDBOSZUACAT-SNVBAGLBSA-N 231.255 1.524 0 40 BDAB Cc1cnn(CCO[C@H]2CCCCO2)c1 192839428 YOSGPCAWILHMAK-NSHDSACASA-N 210.277 1.735 0 40 BDAB CC(C)C(=O)N1CCN(c2nccs2)CC1 48344757 PDSMSBMEPRIVTM-UHFFFAOYSA-N 239.344 1.448 0 40 BDAB COc1ccccc1Cc1cc(C)n[nH]c1=O 196944045 XDZXQWDFVIWZHK-UHFFFAOYSA-N 230.267 1.678 0 40 BDAB C/C=C/CN1CCN(C(=O)C(C)C)CC1 40475879 VOLYTNUQNLNKEK-SNAWJCMRSA-N 210.321 1.363 0 40 BDAB C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O 40443118 ADHBFIMXBSFQLJ-DTWKUNHWSA-N 215.293 1.624 0 40 BDAB Cc1cccc(-n2nccc(C(=O)O)c2=O)c1 225790692 RINMYIKKHSZKSD-UHFFFAOYSA-N 230.223 1.239 0 40 BDAB COC[C@@H](C)CN(C)c1nc(C)cnc1C 195563892 APJKNYALBVGOCT-VIFPVBQESA-N 223.320 1.812 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@H]2C(=O)OC[C@@H]2C1 96268946 GOGIONPWBODBEY-DTWKUNHWSA-N 241.287 1.416 0 40 BDAB COc1ccccc1CCCN1CC[C@@H](N)C1 96523488 AKFUJDRKBJRRSZ-CYBMUJFWSA-N 234.343 1.661 0 40 BDAB CCCc1nn2c(=O)c(CC)c(C)nc2s1 96191657 GIHYYNGGNNGBQN-UHFFFAOYSA-N 237.328 1.974 0 40 BDAB C[C@@H]1CC(C)(C)C[C@](CO)(NCC(=O)O)C1 237648166 LNLPYBMJIRSSFB-BXKDBHETSA-N 229.320 1.238 0 40 BDAB Nc1nn(C2CCCCC2)c2nccnc12 95097571 HFMNIBJTDZTLMI-UHFFFAOYSA-N 217.276 1.914 0 40 BDAB C[C@]1(C(=O)N[C@@H]2CCCOC2)CC1(F)F 335172641 ZMJJOIRDTYTIOY-VXNVDRBHSA-N 219.231 1.327 0 40 BDAB CCn1ccc(-c2nc([C@@H]3CCCNC3)no2)n1 96511447 WRWXWDRILQRNBJ-SECBINFHSA-N 247.302 1.420 0 40 BDAB CC(C)CCN1C[C@@H]2CN[C@@H](C)[C@@H](C2)C1 95093778 ASNWQCZZCXAZLN-AVGNSLFASA-N 210.365 1.962 0 40 BDAB COc1ccc(N2C[C@@]3(CCNC3)CC2=O)cc1 96238969 KAUTWTYZWIJYKM-AWEZNQCLSA-N 246.310 1.412 0 40 BDAB c1ccc(CO[C@@H]2COC3(CCNCC3)C2)nc1 96106919 JOFQFBRIRWIZTQ-ZDUSSCGKSA-N 248.326 1.509 0 40 BDAB OC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]21 252532914 FLLKXDODFITCKO-JBDRJPRFSA-N 224.222 1.972 0 40 BDAB Cc1ccc(C)c(OC[C@@H](O)Cn2cccn2)c1 270062434 COQPSCUQKKSNBU-ZDUSSCGKSA-N 246.310 1.940 0 40 BDAB CC[C@@H](C)[C@@H](NC(=O)/C=C(\C)C1CC1)C(=O)O 271921567 VSWHBPRBJSYMMN-QNRDSYPRSA-N 239.315 1.958 0 40 BDAB Cc1cccc([N+](=O)[O-])c1CCC(=O)O 396027619 YMCIKOINVFEWQY-UHFFFAOYSA-N 209.201 1.920 0 40 BDAB CN1C[C@@H]2CCN(C(=O)c3cccc(F)c3)[C@H]2C1 585107648 FVJUDDRDRDTKJG-AAEUAGOBSA-N 248.301 1.602 0 40 BDAB c1nc(N2CCCCC2)c2cc[nH]c2n1 66251571 CCLPCRBBSXRSNQ-UHFFFAOYSA-N 202.261 1.948 0 40 BDAB c1cncc(CNC2CCN(C3CC3)CC2)c1 35054369 DWFGWUGKKQBTJG-UHFFFAOYSA-N 231.343 1.798 0 40 BDAB Cn1cc(-c2ncc(C(=O)O)s2)cn1 36930166 RPZCAXYQGBHIEY-UHFFFAOYSA-N 209.230 1.242 0 40 BDAB in-vitro Cc1cccnc1OC[C@@H]1CCCNC1 51883199 XMBMQYFOKWLJJK-LLVKDONJSA-N 206.289 1.768 0 40 BDAB COC(=O)[C@H](C)Nc1cnn(C(C)(C)C)c1 97377231 LIMGSULWEAXBRA-QMMMGPOBSA-N 225.292 1.612 0 40 BDAB Nc1cc(F)ccc1OC[C@H]1CCCO1 8782312 POQZTKZHKXLVCS-SECBINFHSA-N 211.236 1.966 0 40 BDAB in-vitro Cc1ncnc(Nc2ccc(C(N)=O)cc2)c1F 1888856573 XVLHIJPFVOYYJE-UHFFFAOYSA-N 246.245 1.767 0 40 BDAB CCC(=O)N(Cc1ccncc1)C1CC1 50821836 KQLBICYLKRIDPD-UHFFFAOYSA-N 204.273 1.983 0 40 BDAB COC(=O)Cc1cccc(C(=O)OC)c1 34161405 XYJVSCYQGXVUKN-UHFFFAOYSA-N 208.213 1.189 0 40 BDAB CCCNC(=O)/C=C\[S@@](=O)CCC 5639556 BTLXFVFEAVOTOA-DMTLFAOVSA-N 203.307 1.185 0 40 BDAB NC[C@@H]1CCCN(Cc2ccccc2F)C1 11888331 OTPUDEQDIQZGOD-NSHDSACASA-N 222.307 1.996 0 40 BDAB COCCNC(=S)Nc1ccncc1 13837248 JJXXIYXDVSTHSH-UHFFFAOYSA-N 211.290 1.014 0 40 BDAB C[C@@H]1[C@@H](c2ccccc2)OC(=O)CN1C 15085523 IEWLSENRWXRYLB-SKDRFNHKSA-N 205.257 1.605 0 40 BDAB Cc1ccc(NC(=O)C2CCNCC2)nc1 19814029 VMNMYWMFKSOQOI-UHFFFAOYSA-N 219.288 1.328 0 40 BDAB in-vitro CN1CCN(C(=O)NCCc2ccccc2)CC1 30981211 LDZCUDAIKHMWDR-UHFFFAOYSA-N 247.342 1.186 0 40 BDAB C[C@H]1C[C@H]2CN(C(=O)[C@H]3CCOC3)CC[C@@H]2O1 1565553268 QURNUONCMYHCLL-BJDJZHNGSA-N 239.315 1.049 0 40 BDAB Nc1c(C(=O)O)cnc2c(F)cc(F)cc12 40162925 VGCFPKQBCPJXMV-UHFFFAOYSA-N 224.166 1.793 0 40 BDAB in-vitro CN1CCN(C(=O)CCc2ccccc2)CC1 20220097 LPEXJQMQCPDHHL-UHFFFAOYSA-N 232.327 1.393 0 40 BDAB C[C@@H](C(=O)NCc1cccs1)n1cccn1 40496971 HIOAOYPKLDXJSG-VIFPVBQESA-N 235.312 1.822 0 40 BDAB CCNC(=O)CCc1cnn(-c2ccccc2)c1 32808555 RTOCYWWRUSTJGK-UHFFFAOYSA-N 243.310 1.941 0 40 BDAB CNC(=O)c1cccc(NC(=O)c2ccoc2)c1 21835978 CETRGOKIZFZCCC-UHFFFAOYSA-N 244.250 1.892 0 40 BDAB C[C@@H](O)c1cnn(Cc2ccccc2)c1 54724263 QVEMHCYFAUDBND-SNVBAGLBSA-N 202.257 1.985 0 40 BDAB in-vitro CCc1noc([C@H](C)N2CCOCC2)n1 42651717 GQWGSLZXAIMPHJ-QMMMGPOBSA-N 211.265 1.025 0 40 BDAB Cc1cc(CN2CCN(C(C)C)CC2)no1 61801216 PIBWESHLQRIILX-UHFFFAOYSA-N 223.320 1.509 0 40 BDAB CCOC(=O)c1cc(C(C)=O)c(C)[nH]c1=O 246197 RCXGCAIPMDHRQY-UHFFFAOYSA-N 223.228 1.063 0 40 BDAB CN(C)C(C)(C)CNC(=O)/C=C/c1cccnc1 43108803 AFPNFBVTXOUXNU-BQYQJAHWSA-N 247.342 1.551 0 40 BDAB C[C@@H]1CN(C(=O)C2(O)CCCCC2)C[C@@H](C)O1 79067137 ZSURXOVTKIHBAA-GHMZBOCLSA-N 241.331 1.317 0 40 BDAB CCOC(=O)[C@@]1(c2ccccc2)CCOC1=O 1760295 ZHPYXIQEJYLFAP-ZDUSSCGKSA-N 234.251 1.434 0 40 BDAB Fc1ccc(CC2OCCO2)cc1F 2529061 XGFSPGAXADZYEZ-UHFFFAOYSA-N 200.184 1.880 0 40 BDAB O=C(O)[C@@H]1CCCCN1Cc1ccco1 4384252 MTRBYKGQHMJTHX-JTQLQIEISA-N 209.245 1.719 0 40 BDAB CCC[C@H](C)[C@H](S[C@@H](CC)C(N)=O)C(=O)O 4897553 ACINIZXVPAZHST-CIUDSAMLSA-N 247.360 1.873 0 40 BDAB Cc1n[nH]c2c1[C@H](c1ccc(O)cc1)N(C)C2=O 6747803 RQOXFXOZZGGNIP-LBPRGKRZSA-N 243.266 1.599 0 40 BDAB O=c1[nH]cnc2c(-c3ccccc3)c[nH]c12 57352334 FRFOBNOUFSXEHO-UHFFFAOYSA-N 211.224 1.918 0 40 BDAB in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)CCC2 57428112 ZEGAQEJCLBRJPP-UHFFFAOYSA-N 225.313 1.426 0 40 BDAB COCCNc1nc(C)cc(Cl)n1 57331239 WWZQNAHVILCEHG-UHFFFAOYSA-N 201.657 1.497 0 40 BDAB CC(C)CC(=O)NCCc1nccn1C 58107454 QUCSZYVFWHKGKE-UHFFFAOYSA-N 209.293 1.125 0 40 BDAB CN(Cc1ccco1)C(=O)/C=C/c1cnn(C)c1 44868415 IXCUUKXFUKMCPT-AATRIKPKSA-N 245.282 1.685 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H](CN)[C@@H](F)C1 107259848 WWJQJSHXCBBXRO-YUMQZZPRSA-N 218.272 1.150 0 40 BDAB O=C(O)c1ccc(Cl)c(-n2cnnc2)c1 51332597 SZKVTBSUCSUVAW-UHFFFAOYSA-N 223.619 1.619 0 40 BDAB CC[C@H](OC[C@H](O)CN)c1ccccc1 2454836 DVMKGKGMWDJEAY-NEPJUHHUSA-N 209.289 1.474 0 40 BDAB CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](N)C1 107260504 QHVIBSNJHHGNCZ-JGVFFNPUSA-N 218.272 1.293 0 40 BDAB CCC1(CC)C(=O)N[C@H]1Oc1cccnc1 60314989 DXHRZUNKMISPPU-NSHDSACASA-N 220.272 1.723 0 40 BDAB CN[C@H](C)[C@H](OC(C)=O)c1ccccc1 21986184 WCDSTFHSWVDGPD-SKDRFNHKSA-N 207.273 1.899 0 40 BDAB Cc1cc(C(=O)NCCn2nc(C)cc2C)on1 28573873 IMOVGPDWYQCMCP-UHFFFAOYSA-N 248.286 1.226 0 40 BDAB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)NCc1ccncc1 61721397 YRNSPZWKVFXLAP-NXEZZACHSA-N 248.282 1.055 0 40 BDAB C[C@@H]1CCc2ccccc2N1CC(=O)NC(N)=O 12737166 AAMZOMCCIVOOJA-SECBINFHSA-N 247.298 1.023 0 40 BDAB Cn1ccc(NC(=O)c2ccccc2F)n1 12945370 YYYNKGXODULODB-UHFFFAOYSA-N 219.219 1.812 0 40 BDAB O=C(O)[C@@H]1CN(C(=O)C2CC2)c2ccccc2O1 13434759 SPJOVUDQIZMHBO-NSHDSACASA-N 247.250 1.275 0 40 BDAB C[C@@H](CO)NC(=O)c1ccc(F)c(F)c1 19781250 NFGTXHZLJMUPDC-LURJTMIESA-N 215.199 1.075 0 40 BDAB COCCCNC(=O)N[C@@H](C)c1ccccn1 13744636 LSFUXXBMEUMKGG-JTQLQIEISA-N 237.303 1.478 0 40 BDAB O=c1[nH]c(-c2ccccc2)nc2nccnc12 26466141 XLDULUFMFYKGCS-UHFFFAOYSA-N 224.223 1.380 0 40 BDAB COc1ccc(CN(C)[C@H]2CCOC2=O)cc1 65517310 FOSPZKZTHOVYBG-LBPRGKRZSA-N 235.283 1.443 0 40 BDAB Cc1cccc(CNC(=O)c2cnn(C)c2)c1 26021968 GSNCMOUAIFDIGV-UHFFFAOYSA-N 229.283 1.659 0 40 BDAB COc1ccc(C(=O)Nc2ccn(C)n2)cn1 14899659 YJFWKTUSFPWVDT-UHFFFAOYSA-N 232.243 1.076 0 40 BDAB Cc1[nH]ccc1C(=O)N1CCC[C@H]1C[C@H](C)O 95434723 ITDOXDCYDVYHTH-ONGXEEELSA-N 236.315 1.699 0 40 BDAB CN(CC(N)=O)Cc1ccc(Cl)c(Cl)c1 6976097 KOJZPZQWSNBZMY-UHFFFAOYSA-N 247.125 1.911 0 40 BDAB CNC(=O)CN(C)[C@@H]1CCCc2ccccc21 15261661 VIXGBSFOSDWJKQ-CYBMUJFWSA-N 232.327 1.742 0 40 BDAB CONC(=O)CNc1cc(Cl)ccc1OC 73626544 YDUBDSJKGZERBQ-UHFFFAOYSA-N 244.678 1.438 0 40 BDAB CCc1ccccc1CNC(=O)[C@H]1C[C@@H]1C(=O)O 84199341 NYGLNWYIOPVZNO-RYUDHWBXSA-N 247.294 1.586 0 40 BDAB COC[C@@H](O)CN[C@@H](C)c1cc(C)oc1C 70558937 BKTGPACBUSIXSN-ONGXEEELSA-N 227.304 1.554 0 40 BDAB COC(=O)C[C@@H](C)NC(=O)C1(C)CCCC1 74051703 QKDRDQATSZGMNN-SECBINFHSA-N 227.304 1.635 0 40 BDAB CCC(=O)/N=c1/nc(S)ss1 8828920 QVVVHLYMLDLCIF-UHFFFAOYSA-N 206.317 1.331 0 40 BDAB Cc1cc(O)ccc1C(=O)N[C@@H]1CCC[C@H]1CO 95976676 URYOTCCVDHPYFR-GXFFZTMASA-N 249.310 1.591 0 40 BDAB Cn1nc(CNc2cccc(Cl)c2)[nH]c1=O 66087619 LILAXBSYWBMBED-UHFFFAOYSA-N 238.678 1.374 0 40 BDAB Cc1cc(NC(=O)N2CCN(C)C[C@@H]2C)on1 89608796 LVHISRWCMKKCQL-VIFPVBQESA-N 238.291 1.151 0 40 BDAB N[C@]1(C(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1 62713025 ASSXBMZBRHHCEP-WCBMZHEXSA-N 245.200 1.975 0 40 BDAB CCOC(=O)c1cc(N)n(-c2ccccc2F)n1 66348458 MXMOTVRUGZKUAC-UHFFFAOYSA-N 249.245 1.770 0 40 BDAB CCSc1ncc(CNC[C@H](C)O)cn1 62717334 FEIZGRBAFPDTSF-QMMMGPOBSA-N 227.333 1.059 0 40 BDAB COc1ccc([C@@H]2C[C@@]2(CN)CO)c(OC)c1 62713436 CBWDXNOKMLDGHE-WCQYABFASA-N 237.299 1.129 0 40 BDAB O=C(O)Cn1cc(CNC2CC2)c2ccccc21 62717174 RFASHBFCUWEUSR-UHFFFAOYSA-N 244.294 1.978 0 40 BDAB COC(=O)[C@H]1[C@H]2CC[C@@]1(C(=O)OC)C2(C)C 218261742 LIDAMWABDWTFGS-DNSOKLHBSA-N 226.272 1.385 0 40 BDAB CCN(Cc1cccc(F)c1)C(=O)CN 37498073 FZNJYOXGJOSXLG-UHFFFAOYSA-N 210.252 1.133 0 40 BDAB CC(=O)N1CCC[C@H]1c1ccc(N)nc1C 72218553 UIOCOHGPBAOAFO-NSHDSACASA-N 219.288 1.656 0 40 BDAB Nc1nccc([C@H]2CCCN2C2CCOCC2)n1 72357346 FQHWZKHGFMEONY-GFCCVEGCSA-N 248.330 1.375 0 40 BDAB Nc1nc(C(F)F)c(CC(=O)O)s1 217642777 AOSUXGVESXTLEU-UHFFFAOYSA-N 208.189 1.290 0 40 BDAB CCCC(=O)N1CCN=Cc2cc(N)ccc21 73642183 CRQGPKBWZZTIHL-UHFFFAOYSA-N 231.299 1.834 0 40 BDAB CC[C@@H](NC)[C@@H](C)NC(=O)OC(C)(C)C 72207609 WIMPVGZRKLLUJS-RKDXNWHRSA-N 216.325 1.898 0 40 BDAB O=C1NC(=O)[C@H](Cc2cccc(F)c2)S1 218823161 MORFHAZZHYKTTG-QMMMGPOBSA-N 225.244 1.720 0 40 BDAB CC(C)N(C(=O)CN)[C@H](C)c1nccs1 79436244 YOQNXKIYDBPIRM-MRVPVSSYSA-N 227.333 1.400 0 40 BDAB NC(=O)N(Cc1ccccc1F)C1CC1 73137462 NTJGBQGFNWRTRT-UHFFFAOYSA-N 208.236 1.869 0 40 BDAB CCNCc1cn(C)nc1C(F)(F)F 40538473 NEROWDGCODLDIH-UHFFFAOYSA-N 207.199 1.548 0 40 BDAB COc1cccc([C@]23C[C@H]2COC3=O)c1 225741783 LOMDJEXHNGBYDL-JOYOIKCWSA-N 204.225 1.510 0 40 BDAB c1cncc(OCCC2CCNCC2)c1 42773366 WGWBOUFIRWMASS-UHFFFAOYSA-N 206.289 1.850 0 40 BDAB NC(=O)CCc1nc(-c2ccc(F)cc2)no1 47837125 OSRXIJZVPAQGTE-UHFFFAOYSA-N 235.218 1.294 0 40 BDAB O=C(O)C1(Cc2ccccn2)CCOCC1 85652919 HXAXDGJFFDWCEG-UHFFFAOYSA-N 221.256 1.506 0 40 BDAB O=c1[nH]c2c(cc1Br)CCC2 82966881 DZIIQYWAKMAANF-UHFFFAOYSA-N 214.062 1.626 0 40 BDAB C[C@H]1[C@@H](C)SCCN1C(=O)c1cnsn1 95398520 ZAUCTJUTQHLCII-NKWVEPMBSA-N 243.357 1.504 0 40 BDAB CCOC(=O)[C@H](CC)n1cnc(Cl)n1 238857238 YLBCYSQZLLUZFN-LURJTMIESA-N 217.656 1.446 0 40 BDAB COCc1nc(SC)ncc1C(=O)OC 98212406 GNNVYYHZCBQLNQ-UHFFFAOYSA-N 228.273 1.132 0 40 BDAB CNC(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CNC[C@H]12 96261711 AAJHTRIPFYLWCD-VDDIYKPWSA-N 249.289 1.112 0 40 BDAB CC[C@@H](Cc1ccccc1)N(C)S(C)(=O)=O 96428434 SZGVQRAIZGCEMW-LBPRGKRZSA-N 241.356 1.899 0 40 BDAB O[C@H]1CN(C2CCCC2)CC[C@@]12CCCO2 257281917 ORLVAEDTURWRAN-STQMWFEESA-N 225.332 1.545 0 40 BDAB CCC1(CC)C[C@@]1(NC(C)=O)C(=O)OC 256051844 KSEHMSPFUVNUKK-LLVKDONJSA-N 213.277 1.244 0 40 BDAB CC(C)(C)[C@@H](O)C[C@H](CO)NCc1ccco1 283840561 FNHHTAVDDHQMHA-PWSUYJOCSA-N 241.331 1.527 0 40 BDAB CO[C@@H]1CSC2(C1)CN(C(=O)C1CCC1)C2 575402701 FXZOKIQBWOUUMX-JTQLQIEISA-N 241.356 1.519 0 40 BDAB CC(C)(C)n1nnnc1-c1ccc(N)cn1 685938438 SCFWZKHDUNUNCO-UHFFFAOYSA-N 218.264 1.072 0 40 BDAB Cn1cc2ccc(/C=C/C(=O)O)cc2n1 36533410 BLROQGIFGQCVBK-HWKANZROSA-N 202.213 1.671 0 40 BDAB CCCc1noc(CN2CCC(CO)CC2)n1 46090701 WQPBYYNOHBIANH-UHFFFAOYSA-N 239.319 1.226 0 40 BDAB COc1ccccc1N1N=C(C(=O)O)CCC1=O 62605723 MXCVXUKSHCHWSD-UHFFFAOYSA-N 248.238 1.263 0 40 BDAB CCN(CC)C(=O)c1ccnc(N(C)C)c1 40513679 FHQSKXSQDULHFX-UHFFFAOYSA-N 221.304 1.630 0 40 BDAB Cc1nccnc1OC[C@@H]1CCCNC1 95069460 XWVSPZZXTHKUMS-SNVBAGLBSA-N 207.277 1.163 0 40 BDAB O=C([C@@H]1CC=CCC1)N1Cc2cncnc2C1 96098284 MTKYBEIELAXOII-SNVBAGLBSA-N 229.283 1.675 0 40 BDAB Cc1nsc(C(=O)N2C[C@H](C)O[C@H](C)C2)n1 96098441 YRIKKFKEYSHFJP-KNVOCYPGSA-N 241.316 1.096 0 40 BDAB COC(=O)c1ccc(C(=O)O)c(OC)c1 90513341 KDMXUDOMAMCSBX-UHFFFAOYSA-N 210.185 1.180 0 40 BDAB in-vitro O=C1CC[C@@]2(CCCN(c3cnccn3)C2)O1 1615190038 BLSVBEQXAQVMFF-GFCCVEGCSA-N 233.271 1.153 0 40 BDAB COc1cc(/C=C2\N=C(C)OC2=O)ccc1O 8667293 FTJAHFZKFYWEDN-UITAMQMPSA-N 233.223 1.717 0 40 BDAB O=S1(=O)CC[C@H](Sc2ccccn2)C1 5800803 JZPOSVQCTCFSTM-QMMMGPOBSA-N 229.326 1.361 0 40 BDAB C[C@@H](N)c1nnc(-c2ccc(F)cc2)o1 11586104 GLTBFXCPDAMHJL-ZCFIWIBFSA-N 207.208 1.895 0 40 BDAB CCn1ccc([C@@H]2CCCN2CCC(=O)O)n1 12398744 ORKGMBBURMIEJB-NSHDSACASA-N 237.303 1.515 0 40 BDAB c1cc2cc(CNN3CCOCC3)ccc2[nH]1 19172809 WHRGJSQVQTYYCE-UHFFFAOYSA-N 231.299 1.505 0 40 BDAB c1cncc(C[C@@H]2COC3(CCNCC3)C2)c1 205674807 JTXNKDDSRGTVCV-ZDUSSCGKSA-N 232.327 1.783 0 40 BDAB CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](N)CC[C@@H]2C1 306507045 WRHLTYNIHTVONH-VWYCJHECSA-N 240.347 1.981 0 40 BDAB COCCNC(=O)[C@@H]1CCCc2ccccc21 12901238 RUDAECWBPLKMEA-CYBMUJFWSA-N 233.311 1.869 0 40 BDAB O=C(N[C@@H]1CC[C@H]1O)c1ccc(Cl)s1 335496582 QQSBJVJWZFLOTI-PHDIDXHHSA-N 231.704 1.655 0 40 BDAB O=C(c1ccncc1)N1CCC2(CC1)COC2 96051218 FNCINBNYAYZSTP-UHFFFAOYSA-N 232.283 1.334 0 40 BDAB CC(=O)c1cc(Br)cc(N)c1O 41652383 AVBHUFWNYCSYBN-UHFFFAOYSA-N 230.061 1.940 0 40 BDAB in-vitro CNc1cc(Br)cnc1N 34116258 IEZBJIKJXNNYFC-UHFFFAOYSA-N 202.055 1.468 0 40 BDAB CC[C@@H]1CO[C@@]2(CCN(C(=O)C3(F)CC3)C2)C1 1565552179 WCUHNOBYLJZFIO-JQWIXIFHSA-N 241.306 1.906 0 40 BDAB CCCCC(=O)N1CCC[C@H](C(=O)OCC)C1 2857461 MLAYMFGAULCWRV-NSHDSACASA-N 241.331 1.978 0 40 BDAB C[C@H]1CN(C[C@@H]2CCCCO2)C[C@@H](C)O1 40460784 GOUMEBZCQCSBQA-TUAOUCFPSA-N 213.321 1.665 0 40 BDAB Cc1cc(NC(=O)N[C@H](C)[C@H]2CCCO2)no1 32779602 BUNFCOZXGZIMMK-RKDXNWHRSA-N 239.275 1.672 0 40 BDAB Cn1ncc2c1CCC[C@H]2NC(=O)[C@@H]1CCCO1 32828194 GTDILQFOXFWXSZ-PWSUYJOCSA-N 249.314 1.093 0 40 BDAB CN1CCC[C@@H](OC(=O)COc2ccccc2)C1 552059 HLNJHBULKUZMGT-CYBMUJFWSA-N 249.310 1.703 0 40 BDAB Cc1cc(C)nc(NC(=O)c2ccco2)n1 580418 GALJEQNJZWTKED-UHFFFAOYSA-N 217.228 1.939 0 40 BDAB CC(=O)N[C@H](CC(=O)O)c1ccc(F)cc1F 71372443 MONNSOYJCUCULT-SNVBAGLBSA-N 243.209 1.617 0 40 BDAB CC(=O)Oc1ccccc1[C@H]1OCCN1C(C)=O 182924 FHLREXFAQGKXJQ-CYBMUJFWSA-N 249.266 1.489 0 40 BDAB Cc1nnc(SCC(=O)c2ccccc2)n1N 384828 PQPDWBYFBRCGMW-UHFFFAOYSA-N 248.311 1.275 0 40 BDAB COc1ccc2cc(CO)c(=O)[nH]c2c1 421649 KWXDWNAHWLQGHG-UHFFFAOYSA-N 205.213 1.029 0 40 BDAB O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CC1 1358489 KPOAHEKEVWLGAN-UHFFFAOYSA-N 245.282 1.779 0 40 BDAB COC(=O)[C@@H](O)CC1=CC[C@@H]2CC=C[C@H]12 1611644 GOPTYVZTVASCIW-LSJOCFKGSA-N 208.257 1.433 0 40 BDAB CC[C@H](C(=O)O)N1CCN(c2ccccn2)CC1 35055807 IMYWOOKZOUHMGZ-LLVKDONJSA-N 249.314 1.067 0 40 BDAB O=C(CC[C@H]1CCCCN1)N1CCCCC1 50940349 FZNMCGZFBDJIEW-GFCCVEGCSA-N 224.348 1.921 0 40 BDAB Cc1nc2cc([C@H]3CCCN3)nn2c(O)c1C 100227251 OPOZELUHKXTEIK-SECBINFHSA-N 232.287 1.476 0 40 BDAB CN(C)C(=O)[C@@]12CC[C@H](C1)C(C)(C)[C@H]2O 103697596 OUJMBGMVGVPNDF-LNLATYFQSA-N 211.305 1.262 0 40 BDAB COC(=O)c1ccc(N)c2ccncc12 36438650 RWQZCIFREKJMPW-UHFFFAOYSA-N 202.213 1.604 0 40 BDAB CC1CCN(S(=O)(=O)NC2CCCC2)CC1 36722502 CZKWAHYQKIZUDK-UHFFFAOYSA-N 246.376 1.495 0 40 BDAB CC(C)(C)c1noc(CCCC(=O)O)n1 20593757 RRKFXXQFHATUMO-UHFFFAOYSA-N 212.249 1.774 0 40 BDAB C[C@H](C(N)=O)n1ccnc1-c1cccs1 61679586 FNMWFMICQIQHDU-SSDOTTSWSA-N 221.285 1.658 0 40 BDAB CNC(=O)[C@@H]1CCCN1C[C@@H]1CC=CCC1 179565438 LENZRUKRCJGYJI-NEPJUHHUSA-N 222.332 1.553 0 40 BDAB C=Cn1nnc(NC(=O)c2ccccc2)n1 10119525 HNOZLQXJIRCZEM-UHFFFAOYSA-N 215.216 1.026 0 40 BDAB COc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1 19780966 UXVYSKQCMABBIX-LLVKDONJSA-N 249.310 1.540 0 40 BDAB OC[C@@H](O)CN[C@@H]1CCCc2ccccc21 6535934 FDPXMOAOGJCTDU-WCQYABFASA-N 221.300 1.007 0 40 BDAB O=C(O)[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccccn1 66032867 KVHUHEDENOYWPU-BXKDBHETSA-N 246.266 1.218 0 40 BDAB O=C(CSCCO)NCCc1ccccc1 35113148 QEDQGTMQHLBLEM-UHFFFAOYSA-N 239.340 1.071 0 40 BDAB CCc1nsc(N[C@@H]2CCC(=O)N(C)C2)n1 83669465 HJYFSSIBEPMOKA-SSDOTTSWSA-N 240.332 1.133 0 40 BDAB CCCc1nnnn1Cc1nc(C)cs1 88520519 SEHUKXNPZFQDNF-UHFFFAOYSA-N 223.305 1.439 0 40 BDAB Cc1cnn([C@@H](C)[C@@H](C)NCCn2cncn2)c1 69489398 VYLMRZXLOQNHSM-NEPJUHHUSA-N 248.334 1.022 0 40 BDAB CC(=O)N[C@@H](Cc1ccccc1C)C(=O)O 4692081 LYWQZRDVHNINGB-NSHDSACASA-N 221.256 1.127 0 40 BDAB CC(C)c1nsc(N2CCCOCC2)n1 95408560 ORDYZZJPVJIBSF-UHFFFAOYSA-N 227.333 1.888 0 40 BDAB CC1(C)OCC2(CO1)CN(C(=O)C(C)(C)C)C2 70640743 YSTUPNBEKLDDMF-UHFFFAOYSA-N 241.331 1.644 0 40 BDAB COc1ccc(N2C[C@H](CO)OC2=O)cc1 1420678 WPBGOVOZPRMHNE-SNVBAGLBSA-N 223.228 1.013 0 40 BDAB biogenic,in-vitro NCC1CCN(c2nc3cccnc3s2)CC1 409428658 NPYJUQIKHPLEMQ-UHFFFAOYSA-N 248.355 1.866 0 40 BDAB CC(C)(C)OC(=O)N1CC(=O)[C@@H]2CCC[C@H]21 1554770602 JOCXFHAYSWYBDR-RKDXNWHRSA-N 225.288 1.975 0 40 BDAB N[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1 72228136 ZITVDBMCNCLZAD-CHWSQXEVSA-N 242.278 1.690 0 40 BDAB CN1C(=O)[C@H](N)[C@H]1c1ccccc1Cl 72228276 PWOBDSLRPMOWOO-RKDXNWHRSA-N 210.664 1.180 0 40 BDAB CC[C@@H](C)[C@H](Nc1ccc(N)cc1N)C(=O)O 71782953 JGIKEBHAJAQFNZ-HQJQHLMTSA-N 237.303 1.762 0 40 BDAB Cn1cc(NC(=O)C2CC(F)(F)C2)cn1 335844684 JGDLHKRMJJLKMH-UHFFFAOYSA-N 215.203 1.404 0 40 BDAB CC(C)[C@H](N)C(=O)N(C)Cc1ccsc1 35719302 KHRSRDHCOXFDNI-JTQLQIEISA-N 226.345 1.690 0 40 BDAB N[C@H]1COC[C@@H]1Nc1ccc(Cl)cc1 218678085 NCKCBWMEFGIHAU-UWVGGRQHSA-N 212.680 1.478 0 40 BDAB Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1 216412259 UDHCKYLCFPNYJE-NWDGAFQWSA-N 219.284 1.725 0 40 BDAB Cc1cc(N)nc(Nc2cccc(C(=O)O)c2)n1 225559530 JZLKAEVGGLMMBG-UHFFFAOYSA-N 244.254 1.809 0 40 BDAB CC(C)(C)OC(=O)N1C[C@H]2[C@@H](N)CCC[C@H]2C1 43214576 IKTNEZKFSOMQJI-AXFHLTTASA-N 240.347 1.981 0 40 BDAB CCCOc1ccc(Cn2ncn(C)c2=O)cc1 91601805 SBAIFSATIMSALS-UHFFFAOYSA-N 247.298 1.419 0 40 BDAB Cc1n[nH]c(C)c1CCCN1CCCNCC1 96523650 OCCMJHCKWDPOGZ-UHFFFAOYSA-N 236.363 1.254 0 40 BDAB Cc1c[nH]/c(=N/C(=O)CCc2ccc(C)o2)[nH]1 95429545 FFHYONMBNPQUNU-UHFFFAOYSA-N 233.271 1.613 0 40 BDAB CC(C)(C)OC(=O)N1[C@H](CN)[C@H]2CC[C@@H]1C2 91675837 AUVFTKSYBSBNAS-IVZWLZJFSA-N 226.320 1.733 0 40 BDAB COc1c(CNCCN)ccc(C)c1C 95094950 YKUPLYRRSCXCDH-UHFFFAOYSA-N 208.305 1.360 0 40 BDAB Fc1cncc(-c2noc([C@H]3CCCN3)n2)c1 95096661 RVMAHWKEJOQJBY-SECBINFHSA-N 234.234 1.695 0 40 BDAB COC(=O)[C@@H]1C[C@H](C)O[C@H]1C(F)(F)F 242498455 HFYBCNXFHPLOBR-KVQBGUIXSA-N 212.167 1.515 0 40 BDAB c1cc(-c2ccc(C[C@@H]3CCNC3)cn2)n[nH]1 257325271 WSFBPNTVXJCQMF-NSHDSACASA-N 228.299 1.624 0 40 BDAB CN1CCC[C@H]1c1cncc(N2CCOC2=O)n1 257332724 XYJXYVJXAQDPRO-JTQLQIEISA-N 248.286 1.200 0 40 BDAB Cc1c(CNCc2cnn(C)c2)cnn1C(C)C 256053116 QCGKRINNVVNOMP-UHFFFAOYSA-N 247.346 1.796 0 40 BDAB CCOC(=O)c1c[nH]c2cc(F)cnc12 616569579 WGYYPWUGSGOPAI-UHFFFAOYSA-N 208.192 1.879 0 40 BDAB CC(=O)c1ccccc1O[C@@H]1CCNC1 42775770 BRSKDOYCEFJIRZ-SNVBAGLBSA-N 205.257 1.630 0 40 BDAB COC(=O)COCC(F)(F)C(F)(F)F 379415598 JBTSODASDDOWDO-UHFFFAOYSA-N 222.109 1.374 0 40 BDAB Nc1nc2c(C(F)(F)F)cc(Cl)cn2n1 675051862 JBYFEYDRKLLMIC-UHFFFAOYSA-N 236.584 1.984 0 40 BDAB CN1C(=O)C[C@H](CO)[C@@H]1c1cccs1 68576717 RTHQEAACQDKXIN-GMSGAONNSA-N 211.286 1.260 0 40 BDAB in-vitro CCN1CC(=O)N([C@@H]2C[C@H]2c2ccco2)C1=O 925417481 NBLPFXBHOMTKLB-RKDXNWHRSA-N 234.255 1.420 0 40 BDAB CC(C)(C)OC(=O)N[C@H]1C[C@@H]2NC[C@H]2C1 71373443 AHUMUTMZKQKDPI-HLTSFMKQSA-N 212.293 1.262 0 40 BDAB N[C@]1(C(=O)O)CC[C@H](C(F)(F)F)CC1 953109649 UHFDZVXSXVVKAI-IAQIWYKVSA-N 211.183 1.521 0 40 BDAB CCOC(=O)CCCSc1nnc(N)s1 7128571 YMZVARVWVGUVCA-UHFFFAOYSA-N 247.345 1.556 0 40 BDAB COCC(=O)N[C@@H](C)c1ccc(F)cc1 46868688 OLELHHXRVJXPNT-QMMMGPOBSA-N 211.236 1.649 0 40 BDAB O=C(O)[C@@H]1Cc2[nH]nc(C(F)(F)F)c2C1 82366000 CXOMAYFHMXUFLD-VKHMYHEASA-N 220.150 1.228 0 40 BDAB CC(C)CC(=O)NCCNc1ncccn1 40108795 DDZIWGMQVBLTKH-UHFFFAOYSA-N 222.292 1.051 0 40 BDAB COC[C@@H](O)CN1CCC(C(F)(F)F)CC1 83890168 GZECGGJGOWGNHT-VIFPVBQESA-N 241.253 1.268 0 40 BDAB c1cncc(CNC[C@@H]2CCCn3ccnc32)c1 84425079 JZLVJODYCIFPJQ-ZDUSSCGKSA-N 242.326 1.945 0 40 BDAB COC[C@@](C)(CCO)NCC1CCC1 84637314 QHLFLYNHONGHJD-LLVKDONJSA-N 201.310 1.164 0 40 BDAB CC[C@@H]1C(=O)SC[C@@H]1Cc1cncn1C 3781410 JEKWFJIPBJGBJT-WPRPVWTQSA-N 224.329 1.878 0 40 BDAB investigational O=c1c2ccccc2ncn1C[C@H]1CCCO1 5610590 BGJMCBUCWFSURK-SNVBAGLBSA-N 230.267 1.576 0 40 BDAB Cc1ccc(-n2cc(C(=O)O)cn2)cc1 19511956 PAMUWBRACOCPER-UHFFFAOYSA-N 202.213 1.879 0 40 BDAB C[C@@H]1NC(=S)N([C@@H](C)c2cccnc2)C1=O 15570303 XEJWVESPXISKTI-YUMQZZPRSA-N 235.312 1.248 0 40 BDAB CCN1CCN(C(=O)c2cccc(N)c2)CC1 19260985 SMJRVNIQVDLORR-UHFFFAOYSA-N 233.315 1.047 0 40 BDAB COc1ccc(C(=O)/N=c2\sccn2C)cc1 8427753 SQDWSMPIRGBKQX-SEYXRHQNSA-N 248.307 1.836 0 40 BDAB CCCC[C@@H](CC)CN(CCO)CCO 1591855 QCHFGCDNLNBQLJ-GFCCVEGCSA-N 217.353 1.489 0 40 BDAB CNCc1c(Cl)nc2sccn12 12505831 VOTYHCIVROFUSU-UHFFFAOYSA-N 201.682 1.769 0 40 BDAB in-vitro COc1ccc(C)cc1NC(=O)Cn1ccnc1 10809221 RGJUZCIETRZREP-UHFFFAOYSA-N 245.282 1.839 0 40 BDAB Cc1ccnc(NC(=O)N2CCOCC2)c1 13208132 ALHZNTFLOSWVBY-UHFFFAOYSA-N 221.260 1.254 0 40 BDAB C[C@H]1CC(=O)N(Cc2ccc(F)c(F)c2)C1=O 89739860 NHHUCYBFPPCWHZ-ZETCQYMHSA-N 239.221 1.860 0 40 BDAB O=C(NC1CCCC1)N1CC[C@@]2(CCCO2)C1 96051043 NLYKTLPLWPAWAF-ZDUSSCGKSA-N 238.331 1.894 0 40 BDAB CCn1cc(CN2CCN(C)CC2(C)C)cn1 93457237 ONYMZORDQNSJNW-UHFFFAOYSA-N 236.363 1.429 0 40 BDAB COc1ccccc1CNC(=O)C1(C(=O)O)CC1 50289822 XLAFTRXGZJQILV-UHFFFAOYSA-N 249.266 1.176 0 40 BDAB CCC(=O)Nc1ccc(OCCC(N)=O)cc1 32931735 XPVOTHDJMSIPDI-UHFFFAOYSA-N 236.271 1.289 0 40 BDAB